# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DB1013
_database_code_depnum_ccdc_archive 'CCDC 2070816'
loop_
_audit_author_name
_audit_author_address
'Pradeep Mandal'
;Ludwig Maximilians University Munich
Germany
;
_audit_update_record             
;
2021-03-16 deposited with the CCDC.	2021-04-29 downloaded from the CCDC.
;
_chemical_formula_moiety         'C147 H110 N24 O39 Se1'
_chemical_formula_sum            'C588 H440 N96 O156 Se4'
_chemical_formula_weight         11662.4
_chemical_absolute_configuration ad
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0090 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0150 0.0080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -9.6010 3.8390 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 31 2 1'
_symmetry_Int_Tables_number      152
_space_group_name_Hall           'P 31 2"'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,1/3+z
3 -x+y,-x,2/3+z
4 y,x,-z
5 x-y,-y,2/3-z
6 -x,-x+y,1/3-z
_cell_length_a                   79.057
_cell_length_b                   79.057
_cell_length_c                   39.861
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     212837
_cell_formula_units_Z            6
_cell_measurement_reflns_used    12069
_cell_measurement_temperature    100
_cell_measurement_theta_max      12.763
_cell_measurement_theta_min      0.709
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12069
_diffrn_reflns_theta_max         12.763
_diffrn_reflns_theta_min         0.709
_diffrn_ambient_temperature      100
_exptl_absorpt_correction_T_min  0.992
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_measurement_device_type  'Eiger 16M'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.9808
_diffrn_source                   'PetraIII, DESY, Hamburg'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
OHZ1 O 0.0927889 0.150515 -0.057374
CHY2 C 0.0865788 0.139005 -0.0820345
OIA3 O 0.0954598 0.131191 -0.0954059
CHX4 C 0.0665323 0.134507 -0.097764
OHW5 O 0.0548858 0.138991 -0.0748345
CHR6 C 0.0450506 0.147857 -0.0875536
CHS7 C 0.037978 0.145753 -0.120292
CHT8 C 0.0277705 0.155291 -0.129951
CHV9 C 0.0207391 0.152764 -0.163241
OIC10 O 0.00990475 0.159176 -0.173176
OIB11 O 0.0254778 0.144103 -0.184264
NHU12 N 0.0250698 0.166713 -0.107448
CHQ13 C 0.0322019 0.169137 -0.0757377
CHP14 C 0.0422455 0.159702 -0.0650757
CHO15 C 0.0494349 0.162039 -0.032287
CHN16 C 0.0466585 0.173841 -0.00960832
CHM17 C 0.0368864 0.183364 -0.0200947
CHL18 C 0.029511 0.180705 -0.0525824
NHK19 N 0.020867 0.18998 -0.0637461
CHD20 C 0.0206521 0.203389 -0.0431496
OHJ21 O 0.0258274 0.206909 -0.013547
CHB22 C 0.0144202 0.214022 -0.0598827
CHA23 C 0.0049465 0.222902 -0.0457587
CGZ24 C 0.000235294 0.233389 -0.0682116
OHE25 O -0.00971604 0.242503 -0.0577503
CHF26 C -0.0102728 0.244577 -0.0220766
CHG27 C -0.0260913 0.24985 -0.0161811
OHI28 O -0.0295349 0.258395 -0.0398131
OHH29 O -0.0346118 0.244826 0.01154
NHC30 N 0.0195922 0.215512 -0.0917682
CGY31 C 0.0154807 0.225604 -0.113318
CGX32 C 0.00545847 0.234981 -0.102731
CGW33 C 0.00119284 0.245322 -0.127266
CGV34 C 0.00712641 0.245907 -0.160858
CGU35 C 0.0172084 0.236194 -0.170717
CGT36 C 0.0210994 0.225736 -0.146257
NGS37 N 0.0310028 0.216096 -0.149694
CGO38 C 0.0394985 0.215935 -0.178745
OGR39 O 0.038154 0.222961 -0.205688
CGM40 C 0.0511139 0.207493 -0.176261
CGL41 C 0.0543598 0.199489 -0.204534
CGK42 C 0.0664273 0.19147 -0.201574
OGP43 O 0.0701727 0.183276 -0.228492
CGQ44 C 0.0589436 0.185306 -0.255712
NGN45 N 0.0596156 0.2078 -0.146809
CGJ46 C 0.0714211 0.200117 -0.143222
CGI47 C 0.0749752 0.191616 -0.171144
CGH48 C 0.087195 0.1837 -0.168685
CGG49 C 0.0957401 0.184372 -0.137401
CGF50 C 0.0923364 0.192945 -0.109154
CGE51 C 0.0800236 0.200701 -0.112013
NGD52 N 0.0759549 0.20964 -0.0868261
CFW53 C 0.0825909 0.21259 -0.0542632
OGC54 O 0.0909025 0.205433 -0.038057
CFU55 C 0.0761503 0.223413 -0.0382577
CFT56 C 0.0738617 0.221821 -0.0036627
CFS57 C 0.0670511 0.233068 0.0114648
OFX58 O 0.0640478 0.232703 0.0453322
CFY59 C 0.0626411 0.215292 0.0601085
CFZ60 C 0.0429044 0.202863 0.0782464
OGB61 O 0.0334514 0.185146 0.0706199
OGA62 O 0.0379107 0.211115 0.0998463
NFV63 N 0.0723624 0.234938 -0.0576499
CFR64 C 0.0657763 0.245571 -0.0430242
CFQ65 C 0.0628936 0.245118 -0.00820345
CFP66 C 0.055923 0.256525 0.00624666
CFO67 C 0.0517863 0.268414 -0.0143498
CFN68 C 0.0546519 0.268707 -0.0489949
CFM69 C 0.0615198 0.256993 -0.0632945
NFL70 N 0.0656641 0.256452 -0.0957822
CFJ71 C 0.0631609 0.267611 -0.119264
OFK72 O 0.0550367 0.27747 -0.114071
CFH73 C 0.0715138 0.266735 -0.154135
CFI74 C 0.0785796 0.285825 -0.174355
OFG75 O 0.0882142 0.264997 -0.146558
CFF76 C 0.0954075 0.258234 -0.170918
CFE77 C 0.0899158 0.256788 -0.204911
CFD78 C 0.0981791 0.249383 -0.227263
CFC79 C 0.111806 0.244154 -0.215773
CFB80 C 0.117489 0.245907 -0.182282
CFA81 C 0.108981 0.252874 -0.159629
NEZ82 N 0.112809 0.255167 -0.126714
CES83 C 0.126701 0.252289 -0.111336
OEY84 O 0.134347 0.243117 -0.122826
CEQ85 C 0.126545 0.25486 -0.076992
CEP86 C 0.131648 0.243993 -0.05622
CEO87 C 0.130223 0.245191 -0.0221518
OET88 O 0.135236 0.234777 -0.000627175
CEU89 C 0.153741 0.235989 -0.0101351
CEV90 C 0.155939 0.217819 -0.00140487
OEX91 O 0.161196 0.210677 -0.0248361
OEW92 O 0.153136 0.21186 0.028549
NER93 N 0.12006 0.266355 -0.0649753
CEN94 C 0.118689 0.267684 -0.0321615
CEM95 C 0.123603 0.257299 -0.00988428
CEL96 C 0.121814 0.259388 0.0240584
CEK97 C 0.115061 0.271686 0.035172
CEJ98 C 0.11011 0.281998 0.01297
CEI99 C 0.111862 0.279632 -0.0211734
NEH100 N 0.108644 0.289184 -0.045282
CEA101 C 0.102993 0.302169 -0.0370535
OEG102 O 0.0979893 0.304608 -0.00918184
CDY103 C 0.10262 0.313211 -0.0631942
CDX104 C 0.0918851 0.32253 -0.0615635
CDW105 C 0.0928165 0.333601 -0.0892094
OEB106 O 0.0825881 0.343299 -0.0910156
CEC107 C 0.0810411 0.351362 -0.0596067
CED108 C 0.0699297 0.362229 -0.0661293
OEF109 O 0.0542505 0.35627 -0.0503747
OEE110 O 0.0772353 0.375929 -0.0872275
NDZ111 N 0.113662 0.315008 -0.0892094
CDV112 C 0.114561 0.325407 -0.115701
CDU113 C 0.104354 0.335325 -0.11688
CDT114 C 0.105623 0.346235 -0.145831
CDS115 C 0.11748 0.346878 -0.172699
CDR116 C 0.127743 0.336566 -0.171018
CDQ117 C 0.125764 0.325524 -0.142193
NDP118 N 0.134655 0.315402 -0.135294
CDL119 C 0.144677 0.31197 -0.158098
ODO120 O 0.146577 0.316454 -0.188052
CDJ121 C 0.15407 0.303031 -0.144802
CDI122 C 0.160479 0.293712 -0.166327
CDH123 C 0.170128 0.284525 -0.152805
ODM124 O 0.177126 0.274564 -0.172749
CDN125 C 0.172471 0.272665 -0.208272
NDK126 N 0.157085 0.303849 -0.111261
CDG127 C 0.166836 0.295523 -0.0973125
CDF128 C 0.173415 0.285533 -0.117783
CDE129 C 0.18326 0.276915 -0.103434
CDD130 C 0.186104 0.27858 -0.0686882
CDC131 C 0.179714 0.288644 -0.0478409
CDB132 C 0.17011 0.297086 -0.062868
NDA133 N 0.16338 0.307179 -0.047013
CCW134 C 0.164465 0.310261 -0.0134466
OCZ135 O 0.167896 0.301614 0.00910658
CCU136 C 0.155878 0.321142 -0.00662297
CCT137 C 0.146914 0.319024 0.023657
CCS138 C 0.137539 0.329672 0.0279971
SECX1 Se 0.124971 0.326619 0.071222
CCY140 C 0.13583 0.311049 0.0919439
NCV141 N 0.155542 0.332637 -0.0310577
CCR142 C 0.146581 0.342949 -0.0268431
CCQ143 C 0.137354 0.341824 0.00288501
CCP144 C 0.128046 0.352706 0.00664806
CCO145 C 0.128127 0.364858 -0.0191916
CCN146 C 0.137454 0.36588 -0.049296
CCM147 C 0.146402 0.354531 -0.0526827
NCL148 N 0.156408 0.354254 -0.0792498
CCJ149 C 0.159297 0.365194 -0.10657
OCK150 O 0.151696 0.375214 -0.112616
CCH151 C 0.172484 0.36217 -0.131105
CCI152 C 0.180435 0.37663 -0.160958
OCG153 O 0.187685 0.362594 -0.110533
CCF154 C 0.195298 0.352472 -0.126388
CCE155 C 0.195524 0.349989 -0.161209
CCD156 C 0.203757 0.33921 -0.173903
CCC157 C 0.211695 0.331483 -0.151952
CCB158 C 0.211488 0.333952 -0.117332
CCA159 C 0.203201 0.344599 -0.104989
NBZ160 N 0.201515 0.348134 -0.0730533
CBV161 C 0.209783 0.343241 -0.0480165
OBY162 O 0.217386 0.332973 -0.0501991
CBT163 C 0.205042 0.347623 -0.0173602
CBS164 C 0.205801 0.33753 0.0106118
CBR165 C 0.199848 0.341561 0.040942
OBW166 O 0.199883 0.332827 0.0702938
CBX167 C 0.218126 0.333163 0.0740568
NBU168 N 0.198786 0.360739 -0.0159052
CBQ169 C 0.193235 0.364639 0.0134466
CBP170 C 0.193588 0.355072 0.0427482
CBO171 C 0.187819 0.35884 0.0734547
CBN172 C 0.181586 0.372482 0.0746087
CBM173 C 0.181197 0.382151 0.0454075
CBL174 C 0.18675 0.377901 0.0146759
NBK175 N 0.187735 0.386752 -0.014124
CBG176 C 0.184768 0.40222 -0.0145003
OBJ177 O 0.178922 0.407478 0.00985919
CBE178 C 0.189349 0.412269 -0.0451064
CBD179 C 0.18133 0.423501 -0.0570478
CBC180 C 0.187458 0.433126 -0.0886575
OBH181 O 0.179967 0.444227 -0.102882
CBI182 C 0.162414 0.433988 -0.123955
NBF183 N 0.203185 0.41148 -0.0631691
CBB184 C 0.209359 0.420463 -0.0927466
CBA185 C 0.20193 0.431637 -0.106921
CAZ186 C 0.208852 0.440648 -0.138104
CAY187 C 0.223205 0.438238 -0.154536
CAX188 C 0.230567 0.427006 -0.140236
CAW189 C 0.223207 0.417878 -0.109154
NAV190 N 0.228866 0.406909 -0.0918937
CAO191 C 0.23797 0.398934 -0.108476
OAU192 O 0.241785 0.401402 -0.138781
CAM193 C 0.245656 0.389893 -0.0887076
CAL194 C 0.255317 0.381158 -0.104136
NAN195 N 0.245091 0.390608 -0.0552165
CAJ196 C 0.253315 0.382341 -0.0364765
CAE197 C 0.251481 0.383656 -0.00215748
NAD198 N 0.242415 0.393807 0.00431496
CAA199 C 0.240377 0.398612 0.0353978
OAB200 O 0.24438 0.392376 0.0606604
CAC201 C 0.231178 0.411685 0.0378061
CAF202 C 0.259463 0.375739 0.0203456
CAG203 C 0.26909 0.366129 0.00740066
CAH204 C 0.270911 0.364507 -0.0275957
CAI205 C 0.262997 0.372789 -0.0500235
CAK206 C 0.26406 0.372234 -0.0856219
OAP207 O 0.27319 0.362944 -0.10223
CAQ208 C 0.275235 0.36921 -0.138129
CAR209 C 0.276167 0.356401 -0.167305
OAT210 O 0.26945 0.357818 -0.195327
OAS211 O 0.284343 0.346469 -0.161886
OHZ212 O 0.282548 0.536712 -0.385136
CHY213 C 0.265712 0.527832 -0.372442
OIA214 O 0.260632 0.530928 -0.343918
CHX215 C 0.249761 0.51159 -0.394292
OHW216 O 0.235419 0.516906 -0.403198
CHR217 C 0.218557 0.508961 -0.384483
CHS218 C 0.216799 0.511692 -0.349964
CHT219 C 0.198116 0.502534 -0.335238
CHV220 C 0.195296 0.505192 -0.300868
OIC221 O 0.178403 0.50103 -0.291411
OIB222 O 0.209497 0.513532 -0.280372
NHU223 N 0.182292 0.491302 -0.354705
CHQ224 C 0.184141 0.488877 -0.38777
CHP225 C 0.202258 0.497612 -0.403424
CHO226 C 0.204356 0.495231 -0.437618
CHN227 C 0.187764 0.483678 -0.456709
CHM228 C 0.169484 0.474768 -0.441682
CHL229 C 0.16789 0.477777 -0.407463
NHK230 N 0.151517 0.469393 -0.390429
CHD231 C 0.134568 0.456467 -0.40513
OHJ232 O 0.130715 0.453341 -0.43556
CHB233 C 0.120757 0.447338 -0.380846
CHA234 C 0.100933 0.437946 -0.387594
CGZ235 C 0.0882049 0.428934 -0.360927
OHE236 O 0.0681327 0.419426 -0.364288
CHF237 C 0.0611791 0.417965 -0.398658
CHG238 C 0.0386843 0.408924 -0.400715
OHI239 O 0.0319603 0.407493 -0.429816
OHH240 O 0.0287762 0.403578 -0.373897
NHC241 N 0.128119 0.44782 -0.350591
CGY242 C 0.116148 0.439159 -0.324977
CGX243 C 0.095777 0.429431 -0.328941
CGW244 C 0.0835494 0.420711 -0.301044
CGV245 C 0.0918757 0.421704 -0.269735
CGU246 C 0.112283 0.431403 -0.266098
CGT247 C 0.124429 0.440415 -0.293919
NGS248 N 0.143983 0.449368 -0.294271
CGO249 C 0.153518 0.449134 -0.266349
OGR250 O 0.146656 0.443759 -0.237875
CGM251 C 0.172914 0.456584 -0.271692
CGL252 C 0.185262 0.463594 -0.244699
CGK253 C 0.204954 0.470927 -0.250669
OGP254 O 0.2186 0.478639 -0.22483
CGQ255 C 0.210359 0.472402 -0.191038
NGN256 N 0.178884 0.456102 -0.30285
CGJ257 C 0.197929 0.463025 -0.309548
CGI258 C 0.211351 0.470693 -0.283232
CGH259 C 0.230871 0.477806 -0.289855
CGG260 C 0.236641 0.477076 -0.32282
CGF261 C 0.223422 0.469335 -0.349537
CGE262 C 0.203896 0.462689 -0.342789
NGD263 N 0.189509 0.454203 -0.365668
CFW264 C 0.191235 0.448726 -0.397303
OGC265 O 0.206056 0.454992 -0.415165
CFU266 C 0.172808 0.437523 -0.410248
CFT267 C 0.169396 0.437201 -0.444968
CFS268 C 0.150218 0.425838 -0.457361
OFX269 O 0.144481 0.424129 -0.490877
CFY270 C 0.155992 0.44113 -0.512101
CFZ271 C 0.14383 0.445571 -0.537464
OGB272 O 0.152775 0.455795 -0.562601
OGA273 O 0.126103 0.439056 -0.530866
NFV274 N 0.15837 0.427065 -0.387996
CFR275 C 0.139891 0.416037 -0.399435
CFQ276 C 0.135461 0.415146 -0.43403
CFP277 C 0.1162 0.403768 -0.445269
CFO278 C 0.10087 0.392916 -0.422841
CFN279 C 0.105098 0.393734 -0.388648
CFM280 C 0.124409 0.405463 -0.377158
NFL281 N 0.129388 0.406061 -0.345247
CFJ282 C 0.116263 0.393851 -0.322117
OFK283 O 0.0981611 0.383831 -0.326106
CFH284 C 0.126796 0.395311 -0.288149
CFI285 C 0.114659 0.377083 -0.266148
OFG286 O 0.146334 0.398364 -0.295976
CFF287 C 0.160612 0.404732 -0.271667
CFE288 C 0.157704 0.406354 -0.237298
CFD289 C 0.173247 0.412926 -0.214695
CFC290 C 0.191714 0.417834 -0.22636
CFB291 C 0.194613 0.416067 -0.260253
CFA292 C 0.179069 0.409392 -0.282906
NEZ293 N 0.180656 0.407683 -0.315745
CES294 C 0.198095 0.411495 -0.329342
OEY295 O 0.213787 0.417834 -0.314365
CEQ296 C 0.197541 0.410312 -0.363962
CEP297 C 0.214191 0.4215 -0.383154
CEO298 C 0.212453 0.4202 -0.417824
OET299 O 0.228081 0.430585 -0.438872
CEU300 C 0.245129 0.428 -0.433503
CEV301 C 0.265849 0.44728 -0.431848
OEX302 O 0.270835 0.456364 -0.404277
OEW303 O 0.276694 0.451968 -0.457562
NER304 N 0.180163 0.398904 -0.378161
CEN305 C 0.178005 0.397196 -0.411226
CEM306 C 0.194197 0.407975 -0.432073
CEL307 C 0.19174 0.406047 -0.466518
CEK308 C 0.173008 0.3935 -0.479086
CEJ309 C 0.156773 0.382838 -0.458189
CEI310 C 0.159311 0.384751 -0.423619
NEH311 N 0.145416 0.375024 -0.400338
CEA312 C 0.126652 0.36163 -0.408216
OEG313 O 0.119569 0.357862 -0.436489
CDY314 C 0.114999 0.351756 -0.380846
CDX315 C 0.0946182 0.343124 -0.380821
CDW316 C 0.0844491 0.333411 -0.351494
OEB317 O 0.0639985 0.324107 -0.347028
CEC318 C 0.0499728 0.313941 -0.374499
CED319 C 0.0284017 0.299335 -0.362733
OEF320 O 0.0154395 0.291828 -0.385211
OEE321 O 0.0252804 0.295698 -0.331851
NDZ322 N 0.124533 0.350486 -0.354153
CDV323 C 0.115385 0.341576 -0.325905
CDU324 C 0.0952249 0.332827 -0.323748
CDT325 C 0.0861905 0.323435 -0.293518
CDS326 C 0.0973544 0.322793 -0.266474
CDR327 C 0.117639 0.33179 -0.268682
CDQ328 C 0.126526 0.341342 -0.298761
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CFB713 C 0.419334 0.571547 0.0410423
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CEU722 C 0.46083 0.51454 -0.071523
CEV723 C 0.471369 0.505689 -0.0921947
OEX724 O 0.489781 0.515066 -0.0930728
OEW725 O 0.460781 0.489725 -0.106946
NER726 N 0.422797 0.551858 -0.073806
CEN727 C 0.42509 0.547009 -0.104889
CEM728 C 0.435968 0.537851 -0.110759
CEL729 C 0.438581 0.532958 -0.143146
CEK730 C 0.430062 0.537296 -0.169864
CEJ731 C 0.419086 0.546308 -0.163969
CEI732 C 0.416831 0.551362 -0.131581
NEH733 N 0.40621 0.559439 -0.12393
CEA734 C 0.39907 0.565019 -0.149519
OEG735 O 0.402645 0.564858 -0.179748
CDY736 C 0.386528 0.571051 -0.138932
CDX737 C 0.38085 0.581275 -0.159779
CDW738 C 0.367769 0.586533 -0.14716
OEB739 O 0.361261 0.596816 -0.16585
CEC740 C 0.34628 0.584664 -0.190661
CED741 C 0.352873 0.590842 -0.22789
OEF742 O 0.364542 0.586124 -0.240359
OEE743 O 0.345687 0.599693 -0.243444
NDZ744 N 0.379627 0.565749 -0.108
CDV745 C 0.366967 0.570686 -0.0954059
CDU746 C 0.360677 0.581304 -0.114547
CDT747 C 0.347466 0.586329 -0.100674
CDS748 C 0.34065 0.580588 -0.0677851
CDR750 C 0.346919 0.569853 -0.0484932
CDQ751 C 0.36035 0.565092 -0.062567
NDP752 N 0.367255 0.554312 -0.048167
CDL753 C 0.360017 0.543986 -0.0197435
ODO754 O 0.350068 0.546045 0.00195679
CDJ755 C 0.368528 0.533104 -0.0135721
CDI756 C 0.373043 0.531381 0.0191414
CDH757 C 0.382333 0.520616 0.025664
ODM758 O 0.38696 0.517651 0.0574241
CDN759 C 0.378684 0.526473 0.0796261
NDK760 N 0.373031 0.525261 -0.0391357
CDG761 C 0.382006 0.514701 -0.0327636
CDF762 C 0.386794 0.512057 -0.000200696
CDE763 C 0.395842 0.501263 0.00634701
CDD764 C 0.400056 0.492894 -0.0212236
CDC765 C 0.395371 0.495085 -0.0542632
CDB766 C 0.386457 0.506171 -0.0592806
NDA767 N 0.380706 0.509545 -0.088231
CCW768 C 0.382564 0.502914 -0.117834
OCZ769 O 0.394045 0.497466 -0.126689
CCU770 C 0.374147 0.508873 -0.140462
CCT771 C 0.3799 0.508566 -0.171846
CCS772 C 0.372552 0.515095 -0.195804
SECX4 Se 0.382923 0.513372 -0.238904
CCY774 C 0.395653 0.498532 -0.224027
NCV775 N 0.361861 0.515139 -0.131029
CCR776 C 0.354329 0.52158 -0.15426
CCQ777 C 0.35964 0.521829 -0.187801
CCP778 C 0.351851 0.528664 -0.212136
CCO779 C 0.338921 0.535237 -0.203054
CCN780 C 0.333681 0.535003 -0.169588
CCM781 C 0.341879 0.528504 -0.145003
NCL782 N 0.33674 0.526196 -0.112766
CCJ783 C 0.321602 0.528504 -0.100298
OCK784 O 0.314416 0.537734 -0.114472
CCH785 C 0.315003 0.519579 -0.0636708
CCI786 C 0.294115 0.515373 -0.0544388
OCG787 O 0.315585 0.501366 -0.0611872
CCF788 C 0.320126 0.496838 -0.0303553
CCE789 C 0.317261 0.502592 0.001731
CCD790 C 0.322802 0.496093 0.0307316
CCC791 C 0.331093 0.483911 0.0288751
CCB792 C 0.333681 0.478361 -0.00293518
CCA793 C 0.3281 0.484832 -0.032011
NBZ794 N 0.330434 0.480494 -0.0628931
CBV795 C 0.338581 0.469086 -0.0649252
OBY796 O 0.343803 0.462353 -0.0415692
CBT797 C 0.341562 0.465333 -0.0969863
CBS798 C 0.353048 0.456759 -0.10105
CBR799 C 0.356241 0.452976 -0.133613
OBW800 O 0.367626 0.444577 -0.139785
CBX801 C 0.371657 0.4365 -0.109906
NBU802 N 0.333525 0.47008 -0.1226
CBQ803 C 0.336548 0.466486 -0.154135
CBP804 C 0.34798 0.457854 -0.160808
CBO805 C 0.350715 0.454217 -0.194148
CBN806 C 0.342028 0.459461 -0.219662
CBM807 C 0.330693 0.46821 -0.212713
CBL808 C 0.328385 0.471993 -0.179372
NBK809 N 0.317008 0.478609 -0.168284
CBG810 C 0.306608 0.483868 -0.188203
OBJ811 O 0.309156 0.487446 -0.218809
CBE812 C 0.292596 0.485518 -0.169111
CBD813 C 0.284082 0.496823 -0.178268
CBC814 C 0.269889 0.496998 -0.15707
OBH815 O 0.260698 0.507559 -0.165047
CBI816 C 0.261677 0.522646 -0.142845
NBF817 N 0.286848 0.474578 -0.140638
CBB818 C 0.273119 0.474417 -0.119615
CBA819 C 0.264102 0.485576 -0.127266
CAZ820 C 0.249834 0.485021 -0.104763
CAY821 C 0.244445 0.473862 -0.0751857
CAX822 C 0.253342 0.462791 -0.0679105
CAW823 C 0.267565 0.463156 -0.0899369
NAV824 N 0.276696 0.453034 -0.0846686
CAO825 C 0.274852 0.44449 -0.0546646
OAU826 O 0.265047 0.444358 -0.0300291
CAM827 C 0.285154 0.43466 -0.0547649
CAL828 C 0.290439 0.429343 -0.0245602
NAN829 N 0.290049 0.430687 -0.0853961
CAJ830 C 0.300091 0.420945 -0.0875285
CAE831 C 0.305132 0.416987 -0.118988
NAD832 N 0.298661 0.422639 -0.146533
CAA833 C 0.299178 0.417323 -0.18015
OAB834 O 0.306975 0.40815 -0.19184
CAC835 C 0.289107 0.424655 -0.205111
CAF836 C 0.315463 0.406938 -0.119841
CAG837 C 0.320903 0.401198 -0.0903132
CAH838 C 0.316113 0.405404 -0.0586785
CAI839 C 0.305734 0.415307 -0.057951
CAK840 C 0.30109 0.419528 -0.0267678
OAP841 O 0.307422 0.413218 0.000351218
CAQ842 C 0.304632 0.420667 0.0324124
CAR843 C 0.310538 0.412722 0.0633447
OAT845 O 0.304237 0.414767 0.0916177
OAS846 O 0.321105 0.404966 0.0579761
O1 O 0.158776 0.49732 -0.22503
O2 O 0.240326 0.296078 -0.155715
O3 O 0.203633 0.073585 -0.131305
O4 O 0.269664 0.447951 -0.256188
O5 O 0.150439 0.160651 -0.114572
O6 O 0.26627 0.364916 -0.271642
O7 O 0.201289 0.453881 -0.51481
O8 O 0.111488 0.111488 0

#END
#HEADER    ----                             12-JAN-21   xxxx                                                                                 
#COMPND    DB1013
#REMARK  3
#REMARK  3 REFINEMENT.
#REMARK  3   PROGRAM     : REFMAC 5.8.0258   
#REMARK  3   AUTHORS     : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,
#REMARK  3                 STEINER,NICHOLLS,WINN,LONG,VAGIN
#REMARK  3
#REMARK  3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD
#REMARK  3
#REMARK  3  DATA USED IN REFINEMENT.
#REMARK  3   RESOLUTION RANGE HIGH (ANGSTROMS) :   2.86
#REMARK  3   RESOLUTION RANGE LOW  (ANGSTROMS) :  39.53
#REMARK  3   DATA CUTOFF            (SIGMA(F)) : NONE
#REMARK  3   COMPLETENESS FOR RANGE        (%) :  98.91
#REMARK  3   NUMBER OF REFLECTIONS             :    3272
#REMARK  3
#REMARK  3  FIT TO DATA USED IN REFINEMENT.
#REMARK  3   CROSS-VALIDATION METHOD          : THROUGHOUT
#REMARK  3   FREE R VALUE TEST SET SELECTION  : RANDOM
#REMARK  3   R VALUE     (WORKING + TEST SET) : 0.24981
#REMARK  3   R VALUE            (WORKING SET) :  0.24723
#REMARK  3   FREE R VALUE                     :  0.30368
#REMARK  3   FREE R VALUE TEST SET SIZE   (%) :  4.7
#REMARK  3   FREE R VALUE TEST SET COUNT      :   162
#REMARK  3
#REMARK  3  FIT IN THE HIGHEST RESOLUTION BIN.
#REMARK  3   TOTAL NUMBER OF BINS USED           :      20
#REMARK  3   BIN RESOLUTION RANGE HIGH           :    2.861
#REMARK  3   BIN RESOLUTION RANGE LOW            :    2.935
#REMARK  3   REFLECTION IN BIN     (WORKING SET) :      223
#REMARK  3   BIN COMPLETENESS (WORKING+TEST) (%) :    97.50
#REMARK  3   BIN R VALUE           (WORKING SET) :    0.570
#REMARK  3   BIN FREE R VALUE SET COUNT          :       11
#REMARK  3   BIN FREE R VALUE                    :    0.658
#REMARK  3
#REMARK  3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
#REMARK  3   ALL ATOMS                :      852
#REMARK  3
#REMARK  3  B VALUES.
#REMARK  3   FROM WILSON PLOT           (A**2) : NULL
#REMARK  3   MEAN B VALUE      (OVERALL, A**2) :  52.301
#REMARK  3   OVERALL ANISOTROPIC B VALUE.
#REMARK  3    B11 (A**2) :   -95.85
#REMARK  3    B22 (A**2) :   -95.85
#REMARK  3    B33 (A**2) :   191.71
#REMARK  3    B12 (A**2) :    -0.00
#REMARK  3    B13 (A**2) :    -0.00
#REMARK  3    B23 (A**2) :    -0.00
#REMARK  3
#REMARK  3  ESTIMATED OVERALL COORDINATE ERROR.
#REMARK  3   ESU BASED ON R VALUE                            (A): NULL
#REMARK  3   ESU BASED ON FREE R VALUE                       (A):   0.096
#REMARK  3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A):   0.304
#REMARK  3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2):  16.465
#REMARK  3
#REMARK  3 CORRELATION COEFFICIENTS.
#REMARK  3   CORRELATION COEFFICIENT FO-FC      :   0.968
#REMARK  3   CORRELATION COEFFICIENT FO-FC FREE :   0.957
#REMARK  3
#REMARK  3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT
#REMARK  3   BOND LENGTHS REFINED ATOMS        (A):   936 ; 0.019 ; 0.021
#REMARK  3   BOND ANGLES REFINED ATOMS   (DEGREES):  1352 ; 3.139 ; 2.911
#REMARK  3   CHIRAL-CENTER RESTRAINTS       (A**3):     8 ; 0.098 ; 0.200
#REMARK  3   GENERAL PLANES REFINED ATOMS      (A):  1008 ; 0.025 ; 0.024
#REMARK  3
#REMARK  3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT
#REMARK  3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   935 ; 6.176 ; 5.117
#REMARK  3   LONG RANGE B REFINED ATOMS (A**2)    :  2833 ;11.429 ;47.104
#REMARK  3
#REMARK  3  NCS RESTRAINTS STATISTICS
#REMARK  3   NUMBER OF NCS GROUPS : NULL
#REMARK  3
#REMARK  3  TWIN DETAILS
#REMARK  3   NUMBER OF TWIN DOMAINS  : NULL
#REMARK  3
#REMARK  3
#REMARK  3  TLS DETAILS
#REMARK  3   NUMBER OF TLS GROUPS  : NULL
#REMARK  3
#REMARK  3
#REMARK  3  BULK SOLVENT MODELLING.
#REMARK  3   METHOD USED :  MASK
#REMARK  3   PARAMETERS FOR MASK CALCULATION
#REMARK  3   VDW PROBE RADIUS   :   1.20
#REMARK  3   ION PROBE RADIUS   :   0.80
#REMARK  3   SHRINKAGE RADIUS   :   0.80
#REMARK  3
#REMARK  3  OTHER REFINEMENT REMARKS:
#REMARK  3  U VALUES      : REFINED INDIVIDUALLY
#REMARK  3
#CRYST1   79.057   79.057   39.861  90.00  90.00 120.00 P 31 2 1                 
#SCALE1      0.012649  0.007303  0.000000        0.00000                         
#SCALE2     -0.000000  0.014606  0.000000        0.00000                         
#SCALE3      0.000000 -0.000000  0.025087        0.00000                         
##HETATM  1  OHZ DRG A   1       1.386  10.305  -2.287  1.00111.01           O
#HETATM   2  CHY DRG A   1       1.350   9.517  -3.270  1.00 97.74           C
#HETATM   3  OIA DRG A   1       2.361   8.982  -3.803  1.00 93.20           O
#HETATM   4  CHX DRG A   1      -0.057   9.209  -3.897  1.00 80.18           C
#HETATM   5  OHW DRG A   1      -1.155   9.516  -2.983  1.00 57.94           O
#HETATM   6  CHR DRG A   1      -2.283  10.123  -3.490  1.00 50.92           C
#HETATM   7  CHS DRG A   1      -2.759   9.979  -4.795  1.00 48.60           C
#HETATM   8  CHT DRG A   1      -3.943  10.632  -5.180  1.00 53.50           C
#HETATM   9  CHV DRG A   1      -4.399  10.459  -6.507  1.00 56.84           C
#HETATM  10  OIC DRG A   1      -5.509  10.898  -6.903  1.00 55.91           O
#HETATM  11  OIB DRG A   1      -3.682   9.866  -7.345  1.00 59.52           O
#HETATM  12  NHU DRG A   1      -4.608  11.414  -4.283  1.00 54.31           N
#HETATM  13  CHQ DRG A   1      -4.140  11.580  -3.019  1.00 51.13           C
#HETATM  14  CHP DRG A   1      -2.973  10.934  -2.594  1.00 48.34           C
#HETATM  15  CHO DRG A   1      -2.497  11.094  -1.287  1.00 45.83           C
#HETATM  16  CHN DRG A   1      -3.183  11.902  -0.383  1.00 47.65           C
#HETATM  17  CHM DRG A   1      -4.332  12.554  -0.801  1.00 45.20           C
#HETATM  18  CHL DRG A   1      -4.810  12.372  -2.096  1.00 49.59           C
#HETATM  19  NHK DRG A   1      -5.860  13.007  -2.541  1.00 50.17           N
#HETATM  20  CHD DRG A   1      -6.407  13.925  -1.720  1.00 55.85           C
#HETATM  21  OHJ DRG A   1      -6.137  14.166  -0.540  1.00 60.30           O
#HETATM  22  CHB DRG A   1      -7.320  14.653  -2.387  1.00 52.32           C
#HETATM  23  CHA DRG A   1      -8.420  15.261  -1.824  1.00 48.53           C
#HETATM  24  CGZ DRG A   1      -9.207  15.979  -2.719  1.00 56.30           C
#HETATM  25  OHE DRG A   1     -10.354  16.603  -2.302  1.00 64.83           O
#HETATM  26  CHF DRG A   1     -10.480  16.745  -0.880  1.00 71.32           C
#HETATM  27  CHG DRG A   1     -11.939  17.106  -0.645  1.00 84.50           C
#HETATM  28  OHI DRG A   1     -12.549  17.691  -1.587  1.00 84.50           O
#HETATM  29  OHH DRG A   1     -12.414  16.762   0.460  1.00 95.41           O
#HETATM  30  NHC DRG A   1      -6.970  14.755  -3.658  1.00 53.80           N
#HETATM  31  CGY DRG A   1      -7.694  15.446  -4.517  1.00 53.52           C
#HETATM  32  CGX DRG A   1      -8.857  16.088  -4.095  1.00 54.09           C
#HETATM  33  CGW DRG A   1      -9.603  16.796  -5.073  1.00 50.37           C
#HETATM  34  CGV DRG A   1      -9.157  16.836  -6.412  1.00 49.13           C
#HETATM  35  CGU DRG A   1      -7.976  16.171  -6.805  1.00 50.31           C
#HETATM  36  CGT DRG A   1      -7.255  15.455  -5.830  1.00 52.63           C
#HETATM  37  NGS DRG A   1      -6.091  14.795  -5.967  1.00 51.24           N
#HETATM  38  CGO DRG A   1      -5.413  14.784  -7.125  1.00 51.34           C
#HETATM  39  OGR DRG A   1      -5.797  15.265  -8.199  1.00 53.38           O
#HETATM  40  CGM DRG A   1      -4.161  14.206  -7.026  1.00 47.74           C
#HETATM  41  CGL DRG A   1      -3.588  13.658  -8.153  1.00 48.20           C
#HETATM  42  CGK DRG A   1      -2.317  13.109  -8.035  1.00 49.59           C
#HETATM  43  OGP DRG A   1      -1.697  12.548  -9.108  1.00 50.52           O
#HETATM  44  CGQ DRG A   1      -2.665  12.687 -10.193  1.00 51.29           C
#HETATM  45  NGN DRG A   1      -3.501  14.227  -5.852  1.00 48.76           N
#HETATM  46  CGJ DRG A   1      -2.264  13.701  -5.709  1.00 47.46           C
#HETATM  47  CGI DRG A   1      -1.647  13.119  -6.822  1.00 47.32           C
#HETATM  48  CGH DRG A   1      -0.368  12.577  -6.724  1.00 48.51           C
#HETATM  49  CGG DRG A   1       0.281  12.623  -5.477  1.00 52.10           C
#HETATM  50  CGF DRG A   1      -0.327  13.210  -4.351  1.00 47.85           C
#HETATM  51  CGE DRG A   1      -1.607  13.741  -4.465  1.00 47.74           C
#HETATM  52  NGD DRG A   1      -2.282  14.353  -3.461  1.00 53.67           N
#HETATM  53  CFW DRG A   1      -1.874  14.555  -2.163  1.00 50.04           C
#HETATM  54  OGC DRG A   1      -0.934  14.065  -1.517  1.00 44.48           O
#HETATM  55  CFU DRG A   1      -2.811  15.296  -1.525  1.00 48.75           C
#HETATM  56  CFT DRG A   1      -2.929  15.187  -0.146  1.00 54.56           C
#HETATM  57  CFS DRG A   1      -3.912  15.957   0.457  1.00 63.51           C
#HETATM  58  OFX DRG A   1      -4.135  15.932   1.807  1.00 82.56           O
#HETATM  59  CFY DRG A   1      -3.558  14.740   2.396  1.00 99.29           C
#HETATM  60  CFZ DRG A   1      -4.627  13.889   3.119  1.00109.87           C
#HETATM  61  OGB DRG A   1      -4.674  12.676   2.815  1.00114.43           O
#HETATM  62  OGA DRG A   1      -5.348  14.454   3.980  1.00114.32           O
#HETATM  63  NFV DRG A   1      -3.566  16.085  -2.298  1.00 43.28           N
#HETATM  64  CFR DRG A   1      -4.507  16.813  -1.715  1.00 48.11           C
#HETATM  65  CFQ DRG A   1      -4.717  16.782  -0.327  1.00 53.50           C
#HETATM  66  CFP DRG A   1      -5.719  17.563   0.249  1.00 53.29           C
#HETATM  67  CFO DRG A   1      -6.516  18.377  -0.572  1.00 53.69           C
#HETATM  68  CFN DRG A   1      -6.301  18.397  -1.953  1.00 50.08           C
#HETATM  69  CFM DRG A   1      -5.295  17.595  -2.523  1.00 47.46           C
#HETATM  70  NFL DRG A   1      -4.946  17.558  -3.818  1.00 43.83           N
#HETATM  71  CFJ DRG A   1      -5.585  18.322  -4.754  1.00 39.09           C
#HETATM  72  OFK DRG A   1      -6.617  18.997  -4.547  1.00 35.86           O
#HETATM  73  CFH DRG A   1      -4.890  18.262  -6.144  1.00 35.33           C
#HETATM  74  CFI DRG A   1      -5.086  19.569  -6.950  1.00 32.98           C
#HETATM  75  OFG DRG A   1      -3.501  18.143  -5.842  1.00 35.25           O
#HETATM  76  CFF DRG A   1      -2.665  17.680  -6.813  1.00 37.21           C
#HETATM  77  CFE DRG A   1      -3.042  17.581  -8.168  1.00 35.76           C
#HETATM  78  CFD DRG A   1      -2.096  17.074  -9.059  1.00 35.87           C
#HETATM  79  CFC DRG A   1      -0.812  16.716  -8.601  1.00 35.09           C
#HETATM  80  CFB DRG A   1      -0.432  16.836  -7.266  1.00 33.89           C
#HETATM  81  CFA DRG A   1      -1.380  17.313  -6.363  1.00 36.96           C
#HETATM  82  NEZ DRG A   1      -1.168  17.470  -5.051  1.00 40.75           N
#HETATM  83  CES DRG A   1       0.044  17.273  -4.438  1.00 46.88           C
#HETATM  84  OEY DRG A   1       1.011  16.645  -4.896  1.00 44.16           O
#HETATM  85  CEQ DRG A   1      -0.070  17.449  -3.069  1.00 46.98           C
#HETATM  86  CEP DRG A   1       0.763  16.705  -2.241  1.00 45.77           C
#HETATM  87  CEO DRG A   1       0.603  16.787  -0.883  1.00 45.96           C
#HETATM  88  OET DRG A   1       1.411  16.074  -0.025  1.00 55.69           O
#HETATM  89  CEU DRG A   1       2.826  16.157  -0.404  1.00 79.43           C
#HETATM  90  CEV DRG A   1       3.718  14.913  -0.056  1.00104.34           C
#HETATM  91  OEX DRG A   1       4.416  14.424  -0.990  1.00117.45           O
#HETATM  92  OEW DRG A   1       3.732  14.505   1.138  1.00116.65           O
#HETATM  93  NER DRG A   1      -1.037  18.236  -2.590  1.00 45.20           N
#HETATM  94  CEN DRG A   1      -1.198  18.327  -1.282  1.00 43.03           C
#HETATM  95  CEM DRG A   1      -0.399  17.616  -0.394  1.00 41.92           C
#HETATM  96  CEL DRG A   1      -0.623  17.759   0.959  1.00 42.61           C
#HETATM  97  CEK DRG A   1      -1.643  18.601   1.402  1.00 46.43           C
#HETATM  98  CEJ DRG A   1      -2.442  19.307   0.517  1.00 43.38           C
#HETATM  99  CEI DRG A   1      -2.210  19.145  -0.844  1.00 43.51           C
#HETATM 100  NEH DRG A   1      -2.842  19.799  -1.805  1.00 41.20           N
#HETATM 101  CEA DRG A   1      -3.802  20.688  -1.477  1.00 43.17           C
#HETATM 102  OEG DRG A   1      -4.294  20.855  -0.366  1.00 43.61           O
#HETATM 103  CDY DRG A   1      -4.268  21.444  -2.519  1.00 41.11           C
#HETATM 104  CDX DRG A   1      -5.485  22.082  -2.454  1.00 39.94           C
#HETATM 105  CDW DRG A   1      -5.849  22.840  -3.556  1.00 44.25           C
#HETATM 106  OEB DRG A   1      -7.041  23.504  -3.628  1.00 52.25           O
#HETATM 107  CEC DRG A   1      -7.482  24.056  -2.376  1.00 66.87           C
#HETATM 108  CED DRG A   1      -8.790  24.800  -2.636  1.00 74.28           C
#HETATM 109  OEF DRG A   1      -9.794  24.392  -2.008  1.00 73.02           O
#HETATM 110  OEE DRG A   1      -8.754  25.738  -3.477  1.00 86.02           O
#HETATM 111  NDZ DRG A   1      -3.466  21.567  -3.556  1.00 41.89           N
#HETATM 112  CDV DRG A   1      -3.806  22.279  -4.612  1.00 40.58           C
#HETATM 113  CDU DRG A   1      -5.005  22.958  -4.659  1.00 42.30           C
#HETATM 114  CDT DRG A   1      -5.336  23.705  -5.813  1.00 41.44           C
#HETATM 115  CDS DRG A   1      -4.424  23.749  -6.884  1.00 42.87           C
#HETATM 116  CDR DRG A   1      -3.205  23.043  -6.817  1.00 40.99           C
#HETATM 117  CDQ DRG A   1      -2.925  22.287  -5.668  1.00 39.19           C
#HETATM 118  NDP DRG A   1      -1.822  21.594  -5.393  1.00 35.53           N
#HETATM 119  CDL DRG A   1      -0.894  21.359  -6.302  1.00 34.42           C
#HETATM 120  ODO DRG A   1      -0.921  21.666  -7.496  1.00 38.20           O
#HETATM 121  CDJ DRG A   1       0.202  20.747  -5.772  1.00 32.92           C
#HETATM 122  CDI DRG A   1       1.077  20.109  -6.630  1.00 30.49           C
#HETATM 123  CDH DRG A   1       2.203  19.480  -6.091  1.00 30.52           C
#HETATM 124  ODM DRG A   1       3.150  18.798  -6.886  1.00 29.38           O
#HETATM 125  CDN DRG A   1       2.857  18.668  -8.302  1.00 27.40           C
#HETATM 126  NDK DRG A   1       0.408  20.803  -4.435  1.00 35.27           N
#HETATM 127  CDG DRG A   1       1.508  20.233  -3.879  1.00 32.11           C
#HETATM 128  CDF DRG A   1       2.423  19.549  -4.695  1.00 28.90           C
#HETATM 129  CDE DRG A   1       3.542  18.959  -4.123  1.00 27.19           C
#HETATM 130  CDD DRG A   1       3.701  19.073  -2.738  1.00 31.37           C
#HETATM 131  CDC DRG A   1       2.798  19.762  -1.907  1.00 30.85           C
#HETATM 132  CDB DRG A   1       1.705  20.340  -2.506  1.00 33.06           C
#HETATM 133  NDA DRG A   1       0.774  21.031  -1.874  1.00 39.17           N
#HETATM 134  CCW DRG A   1       0.738  21.242  -0.536  1.00 45.71           C
#HETATM 135  OCZ DRG A   1       1.351  20.650   0.363  1.00 45.93           O
#HETATM 136  CCU DRG A   1      -0.371  21.987  -0.264  1.00 46.60           C
#HETATM 137  CCT DRG A   1      -0.996  21.842   0.943  1.00 47.39           C
#HETATM 138  CCS DRG A   1      -2.158  22.571   1.116  1.00 53.04           C
#HETATM 139 SECX DRG A   1      -3.031  22.362   2.839  1.00 73.00          SE
#HETATM 140  CCY DRG A   1      -1.557  21.296   3.665  1.00 53.93           C
#HETATM 141  NCV DRG A   1      -0.852  22.774  -1.238  1.00 47.13           N
#HETATM 142  CCR DRG A   1      -1.968  23.480  -1.070  1.00 45.07           C
#HETATM 143  CCQ DRG A   1      -2.653  23.403   0.115  1.00 46.84           C
#HETATM 144  CCP DRG A   1      -3.819  24.148   0.265  1.00 48.10           C
#HETATM 145  CCO DRG A   1      -4.293  24.980  -0.765  1.00 47.31           C
#HETATM 146  CCN DRG A   1      -3.596  25.050  -1.965  1.00 46.56           C
#HETATM 147  CCM DRG A   1      -2.440  24.273  -2.100  1.00 46.26           C
#HETATM 148  NCL DRG A   1      -1.638  24.254  -3.159  1.00 44.39           N
#HETATM 149  CCJ DRG A   1      -1.842  25.003  -4.248  1.00 38.76           C
#HETATM 150  OCK DRG A   1      -2.839  25.689  -4.489  1.00 35.23           O
#HETATM 151  CCH DRG A   1      -0.680  24.796  -5.226  1.00 37.85           C
#HETATM 152  CCI DRG A   1      -0.623  25.786  -6.416  1.00 34.61           C
#HETATM 153  OCG DRG A   1       0.505  24.825  -4.406  1.00 36.08           O
#HETATM 154  CCF DRG A   1       1.507  24.132  -5.038  1.00 35.95           C
#HETATM 155  CCE DRG A   1       1.623  23.962  -6.426  1.00 34.33           C
#HETATM 156  CCD DRG A   1       2.700  23.224  -6.932  1.00 31.33           C
#HETATM 157  CCC DRG A   1       3.633  22.695  -6.057  1.00 32.23           C
#HETATM 158  CCB DRG A   1       3.519  22.864  -4.677  1.00 33.08           C
#HETATM 159  CCA DRG A   1       2.443  23.593  -4.185  1.00 37.09           C
#HETATM 160  NBZ DRG A   1       2.170  23.835  -2.912  1.00 46.13           N
#HETATM 161  CBV DRG A   1       3.017  23.500  -1.914  1.00 55.80           C
#HETATM 162  OBY DRG A   1       4.024  22.797  -2.001  1.00 49.70           O
#HETATM 163  CBT DRG A   1       2.469  23.800  -0.692  1.00 60.94           C
#HETATM 164  CBS DRG A   1       2.928  23.109   0.423  1.00 60.13           C
#HETATM 165  CBR DRG A   1       2.298  23.385   1.632  1.00 64.30           C
#HETATM 166  OBW DRG A   1       2.646  22.787   2.802  1.00 67.86           O
#HETATM 167  CBX DRG A   1       4.075  22.810   2.952  1.00 72.74           C
#HETATM 168  NBU DRG A   1       1.456  24.698  -0.634  1.00 61.96           N
#HETATM 169  CBQ DRG A   1       0.863  24.965   0.536  1.00 60.49           C
#HETATM 170  CBP DRG A   1       1.269  24.310   1.704  1.00 60.11           C
#HETATM 171  CBO DRG A   1       0.664  24.568   2.928  1.00 56.87           C
#HETATM 172  CBN DRG A   1      -0.368  25.502   2.974  1.00 64.59           C
#HETATM 173  CBM DRG A   1      -0.781  26.164   1.810  1.00 62.54           C
#HETATM 174  CBL DRG A   1      -0.174  25.873   0.585  1.00 60.11           C
#HETATM 175  NBK DRG A   1      -0.446  26.479  -0.563  1.00 60.74           N
#HETATM 176  CBG DRG A   1      -1.292  27.538  -0.578  1.00 61.12           C
#HETATM 177  OBJ DRG A   1      -1.962  27.898   0.393  1.00 64.31           O
#HETATM 178  CBE DRG A   1      -1.327  28.226  -1.798  1.00 57.71           C
#HETATM 179  CBD DRG A   1      -2.405  28.995  -2.274  1.00 64.60           C
#HETATM 180  CBC DRG A   1      -2.301  29.654  -3.534  1.00 72.15           C
#HETATM 181  OBH DRG A   1      -3.332  30.414  -4.101  1.00 90.52           O
#HETATM 182  CBI DRG A   1      -4.315  29.713  -4.941  1.00 99.03           C
#HETATM 183  NBF DRG A   1      -0.202  28.172  -2.518  1.00 54.42           N
#HETATM 184  CBB DRG A   1      -0.069  28.787  -3.697  1.00 52.88           C
#HETATM 185  CBA DRG A   1      -1.098  29.552  -4.262  1.00 57.74           C
#HETATM 186  CAZ DRG A   1      -0.907  30.169  -5.505  1.00 50.39           C
#HETATM 187  CAY DRG A   1       0.323  30.004  -6.160  1.00 52.39           C
#HETATM 188  CAX DRG A   1       1.349  29.235  -5.590  1.00 47.83           C
#HETATM 189  CAW DRG A   1       1.128  28.610  -4.351  1.00 49.44           C
#HETATM 190  NAV DRG A   1       2.009  27.859  -3.663  1.00 49.04           N
#HETATM 191  CAO DRG A   1       3.044  27.313  -4.324  1.00 52.05           C
#HETATM 192  OAU DRG A   1       3.248  27.482  -5.532  1.00 57.90           O
#HETATM 193  CAM DRG A   1       4.009  26.694  -3.536  1.00 50.65           C
#HETATM 194  CAL DRG A   1       5.118  26.096  -4.151  1.00 52.74           C
#HETATM 195  NAN DRG A   1       3.936  26.743  -2.201  1.00 46.38           N
#HETATM 196  CAJ DRG A   1       4.913  26.177  -1.454  1.00 50.06           C
#HETATM 197  CAE DRG A   1       4.716  26.267  -0.086  1.00 49.91           C
#HETATM 198  NAD DRG A   1       3.598  26.962   0.172  1.00 51.82           N
#HETATM 199  CAA DRG A   1       3.247  27.291   1.411  1.00 55.07           C
#HETATM 200  OAB DRG A   1       3.810  26.864   2.418  1.00 59.31           O
#HETATM 201  CAC DRG A   1       2.003  28.186   1.507  1.00 51.37           C
#HETATM 202  CAF DRG A   1       5.660  25.725   0.811  1.00 44.92           C
#HETATM 203  CAG DRG A   1       6.801  25.067   0.295  1.00 47.46           C
#HETATM 204  CAH DRG A   1       7.009  24.956  -1.100  1.00 49.84           C
#HETATM 205  CAI DRG A   1       6.056  25.523  -1.994  1.00 51.13           C
#HETATM 206  CAK DRG A   1       6.162  25.485  -3.413  1.00 56.17           C
#HETATM 207  OAP DRG A   1       7.251  24.849  -4.075  1.00 59.38           O
#HETATM 208  CAQ DRG A   1       7.165  25.278  -5.506  1.00 70.49           C
#HETATM 209  CAR DRG A   1       7.745  24.401  -6.669  1.00 73.93           C
#HETATM 210  OAT DRG A   1       7.158  24.498  -7.786  1.00 67.96           O
#HETATM 211  OAS DRG A   1       8.784  23.721  -6.453  1.00 81.03           O
#HETATM 212  OHZ DRG B   1       1.122  36.746 -15.352  1.00102.45           O
#HETATM 213  CHY DRG B   1       0.142  36.138 -14.846  1.00 97.10           C
#HETATM 214  OIA DRG B   1      -0.382  36.350 -13.709  1.00 90.20           O
#HETATM 215  CHX DRG B   1      -0.477  35.026 -15.717  1.00 85.76           C
#HETATM 216  OHW DRG B   1      -1.821  35.390 -16.072  1.00 62.97           O
#HETATM 217  CHR DRG B   1      -2.840  34.846 -15.326  1.00 53.42           C
#HETATM 218  CHS DRG B   1      -3.087  35.033 -13.950  1.00 49.70           C
#HETATM 219  CHT DRG B   1      -4.202  34.406 -13.363  1.00 53.07           C
#HETATM 220  CHV DRG B   1      -4.530  34.588 -11.993  1.00 54.11           C
#HETATM 221  OIC DRG B   1      -5.701  34.303 -11.616  1.00 42.49           O
#HETATM 222  OIB DRG B   1      -3.737  35.159 -11.176  1.00 53.15           O
#HETATM 223  NHU DRG B   1      -5.009  33.637 -14.139  1.00 51.43           N
#HETATM 224  CHQ DRG B   1      -4.767  33.471 -15.457  1.00 49.34           C
#HETATM 225  CHP DRG B   1      -3.680  34.069 -16.081  1.00 48.91           C
#HETATM 226  CHO DRG B   1      -3.420  33.906 -17.444  1.00 44.47           C
#HETATM 227  CHN DRG B   1      -4.275  33.115 -18.205  1.00 45.57           C
#HETATM 228  CHM DRG B   1      -5.368  32.505 -17.606  1.00 43.68           C
#HETATM 229  CHL DRG B   1      -5.613  32.711 -16.242  1.00 49.46           C
#HETATM 230  NHK DRG B   1      -6.576  32.137 -15.563  1.00 52.67           N
#HETATM 231  CHD DRG B   1      -7.405  31.252 -16.149  1.00 60.09           C
#HETATM 232  OHJ DRG B   1      -7.586  31.038 -17.362  1.00 65.64           O
#HETATM 233  CHB DRG B   1      -8.136  30.627 -15.181  1.00 57.18           C
#HETATM 234  CHA DRG B   1      -9.332  29.984 -15.450  1.00 57.74           C
#HETATM 235  CGZ DRG B   1      -9.982  29.367 -14.387  1.00 61.97           C
#HETATM 236  OHE DRG B   1     -11.193  28.716 -14.521  1.00 72.55           O
#HETATM 237  CHF DRG B   1     -11.685  28.616 -15.891  1.00 88.69           C
#HETATM 238  CHG DRG B   1     -13.106  27.997 -15.973  1.00 98.11           C
#HETATM 239  OHI DRG B   1     -13.581  27.899 -17.133  1.00105.65           O
#HETATM 240  OHH DRG B   1     -13.678  27.631 -14.904  1.00 96.57           O
#HETATM 241  NHC DRG B   1      -7.573  30.660 -13.975  1.00 55.37           N
#HETATM 242  CGY DRG B   1      -8.177  30.067 -12.954  1.00 57.63           C
#HETATM 243  CGX DRG B   1      -9.403  29.401 -13.112  1.00 58.79           C
#HETATM 244  CGW DRG B   1     -10.025  28.804 -12.000  1.00 52.28           C
#HETATM 245  CGV DRG B   1      -9.406  28.872 -10.752  1.00 51.81           C
#HETATM 246  CGU DRG B   1      -8.176  29.536 -10.607  1.00 52.46           C
#HETATM 247  CGT DRG B   1      -7.572  30.153 -11.716  1.00 56.22           C
#HETATM 248  NGS DRG B   1      -6.380  30.766 -11.730  1.00 53.99           N
#HETATM 249  CGO DRG B   1      -5.617  30.750 -10.617  1.00 49.72           C
#HETATM 250  OGR DRG B   1      -5.947  30.382  -9.482  1.00 46.85           O
#HETATM 251  CGM DRG B   1      -4.378  31.260 -10.830  1.00 45.54           C
#HETATM 252  CGL DRG B   1      -3.679  31.740  -9.754  1.00 45.11           C
#HETATM 253  CGK DRG B   1      -2.412  32.242  -9.992  1.00 47.93           C
#HETATM 254  OGP DRG B   1      -1.638  32.770  -8.962  1.00 54.97           O
#HETATM 255  CGQ DRG B   1      -2.043  32.343  -7.615  1.00 48.82           C
#HETATM 256  NGN DRG B   1      -3.887  31.227 -12.072  1.00 48.20           N
#HETATM 257  CGJ DRG B   1      -2.655  31.701 -12.339  1.00 46.64           C
#HETATM 258  CGI DRG B   1      -1.897  32.226 -11.290  1.00 43.30           C
#HETATM 259  CGH DRG B   1      -0.635  32.713 -11.554  1.00 44.49           C
#HETATM 260  CGG DRG B   1      -0.150  32.663 -12.868  1.00 50.05           C
#HETATM 261  CGF DRG B   1      -0.889  32.133 -13.933  1.00 45.44           C
#HETATM 262  CGE DRG B   1      -2.170  31.678 -13.664  1.00 47.47           C
#HETATM 263  NGD DRG B   1      -2.972  31.097 -14.576  1.00 50.23           N
#HETATM 264  CFW DRG B   1      -2.619  30.722 -15.837  1.00 50.46           C
#HETATM 265  OGC DRG B   1      -1.695  31.151 -16.549  1.00 43.01           O
#HETATM 266  CFU DRG B   1      -3.633  29.955 -16.353  1.00 53.62           C
#HETATM 267  CFT DRG B   1      -3.890  29.933 -17.737  1.00 63.09           C
#HETATM 268  CFS DRG B   1      -4.957  29.155 -18.231  1.00 69.65           C
#HETATM 269  OFX DRG B   1      -5.343  29.038 -19.567  1.00 77.97           O
#HETATM 270  CFY DRG B   1      -5.105  30.202 -20.413  1.00 99.40           C
#HETATM 271  CFZ DRG B   1      -6.242  30.506 -21.424  1.00106.10           C
#HETATM 272  OGB DRG B   1      -5.939  31.206 -22.426  1.00104.55           O
#HETATM 273  OGA DRG B   1      -7.386  30.060 -21.161  1.00109.15           O
#HETATM 274  NFV DRG B   1      -4.361  29.239 -15.466  1.00 51.07           N
#HETATM 275  CFR DRG B   1      -5.386  28.484 -15.922  1.00 59.76           C
#HETATM 276  CFQ DRG B   1      -5.701  28.423 -17.301  1.00 62.79           C
#HETATM 277  CFP DRG B   1      -6.774  27.644 -17.749  1.00 62.87           C
#HETATM 278  CFO DRG B   1      -7.557  26.901 -16.855  1.00 62.78           C
#HETATM 279  CFN DRG B   1      -7.255  26.957 -15.492  1.00 64.49           C
#HETATM 280  CFM DRG B   1      -6.192  27.760 -15.034  1.00 62.72           C
#HETATM 281  NFL DRG B   1      -5.822  27.801 -13.762  1.00 60.63           N
#HETATM 282  CFJ DRG B   1      -6.377  26.965 -12.840  1.00 51.72           C
#HETATM 283  OFK DRG B   1      -7.412  26.279 -12.999  1.00 42.16           O
#HETATM 284  CFH DRG B   1      -5.602  27.065 -11.486  1.00 46.92           C
#HETATM 285  CFI DRG B   1      -5.841  25.817 -10.609  1.00 40.51           C
#HETATM 286  OFG DRG B   1      -4.178  27.274 -11.798  1.00 44.57           O
#HETATM 287  CFF DRG B   1      -3.301  27.710 -10.829  1.00 42.47           C
#HETATM 288  CFE DRG B   1      -3.595  27.821  -9.459  1.00 40.66           C
#HETATM 289  CFD DRG B   1      -2.626  28.271  -8.558  1.00 37.71           C
#HETATM 290  CFC DRG B   1      -1.360  28.607  -9.023  1.00 35.16           C
#HETATM 291  CFB DRG B   1      -1.061  28.486 -10.374  1.00 37.41           C
#HETATM 292  CFA DRG B   1      -2.026  28.029 -11.277  1.00 40.95           C
#HETATM 293  NEZ DRG B   1      -1.833  27.912 -12.586  1.00 44.11           N
#HETATM 294  CES DRG B   1      -0.605  28.173 -13.128  1.00 54.16           C
#HETATM 295  OEY DRG B   1       0.385  28.607 -12.531  1.00 56.21           O
#HETATM 296  CEQ DRG B   1      -0.602  28.092 -14.508  1.00 55.56           C
#HETATM 297  CEP DRG B   1       0.272  28.858 -15.273  1.00 56.28           C
#HETATM 298  CEO DRG B   1       0.186  28.769 -16.655  1.00 59.07           C
#HETATM 299  OET DRG B   1       1.011  29.480 -17.494  1.00 71.69           O
#HETATM 300  CEU DRG B   1       2.461  29.303 -17.280  1.00 94.51           C
#HETATM 301  CEV DRG B   1       3.337  30.623 -17.214  1.00106.38           C
#HETATM 302  OEX DRG B   1       3.372  31.245 -16.115  1.00105.58           O
#HETATM 303  OEW DRG B   1       4.009  30.944 -18.239  1.00104.45           O
#HETATM 304  NER DRG B   1      -1.525  27.311 -15.074  1.00 59.64           N
#HETATM 305  CEN DRG B   1      -1.628  27.194 -16.392  1.00 55.02           C
#HETATM 306  CEM DRG B   1      -0.774  27.932 -17.223  1.00 54.79           C
#HETATM 307  CEL DRG B   1      -0.892  27.800 -18.596  1.00 55.13           C
#HETATM 308  CEK DRG B   1      -1.877  26.941 -19.097  1.00 59.36           C
#HETATM 309  CEJ DRG B   1      -2.739  26.211 -18.264  1.00 54.30           C
#HETATM 310  CEI DRG B   1      -2.614  26.342 -16.886  1.00 53.34           C
#HETATM 311  NEH DRG B   1      -3.328  25.676 -15.958  1.00 48.51           N
#HETATM 312  CEA DRG B   1      -4.282  24.759 -16.272  1.00 48.55           C
#HETATM 313  OEG DRG B   1      -4.693  24.501 -17.399  1.00 46.86           O
#HETATM 314  CDY DRG B   1      -4.813  24.083 -15.181  1.00 47.59           C
#HETATM 315  CDX DRG B   1      -6.083  23.492 -15.180  1.00 46.21           C
#HETATM 316  CDW DRG B   1      -6.503  22.827 -14.011  1.00 52.98           C
#HETATM 317  OEB DRG B   1      -7.752  22.190 -13.833  1.00 64.53           O
#HETATM 318  CEC DRG B   1      -8.459  21.494 -14.928  1.00 80.39           C
#HETATM 319  CED DRG B   1      -9.587  20.494 -14.459  1.00 93.42           C
#HETATM 320  OEF DRG B   1     -10.315  19.980 -15.355  1.00 97.65           O
#HETATM 321  OEE DRG B   1      -9.690  20.245 -13.228  1.00 99.23           O
#HETATM 322  NDZ DRG B   1      -4.009  23.996 -14.117  1.00 47.19           N
#HETATM 323  CDV DRG B   1      -4.380  23.386 -12.991  1.00 43.03           C
#HETATM 324  CDU DRG B   1      -5.628  22.787 -12.905  1.00 46.55           C
#HETATM 325  CDT DRG B   1      -5.971  22.144 -11.700  1.00 45.72           C
#HETATM 326  CDS DRG B   1      -5.063  22.100 -10.622  1.00 42.97           C
#HETATM 327  CDR DRG B   1      -3.815  22.716 -10.710  1.00 39.60           C
#HETATM 328  CDQ DRG B   1      -3.490  23.370 -11.909  1.00 41.03           C
#HETATM 329  NDP DRG B   1      -2.308  23.975 -12.151  1.00 37.81           N
#HETATM 330  CDL DRG B   1      -1.412  24.213 -11.172  1.00 35.56           C
#HETATM 331  ODO DRG B   1      -1.545  23.974  -9.964  1.00 36.75           O
#HETATM 332  CDJ DRG B   1      -0.279  24.804 -11.668  1.00 32.94           C
#HETATM 333  CDI DRG B   1       0.600  25.461 -10.831  1.00 29.66           C
#HETATM 334  CDH DRG B   1       1.734  26.052 -11.412  1.00 32.59           C
#HETATM 335  ODM DRG B   1       2.699  26.760 -10.669  1.00 33.38           O
#HETATM 336  CDN DRG B   1       2.825  26.536  -9.218  1.00 27.91           C
#HETATM 337  NDK DRG B   1      -0.079  24.698 -13.003  1.00 36.29           N
#HETATM 338  CDG DRG B   1       1.014  25.250 -13.614  1.00 36.29           C
#HETATM 339  CDF DRG B   1       1.950  25.950 -12.812  1.00 33.41           C
#HETATM 340  CDE DRG B   1       3.078  26.521 -13.428  1.00 32.77           C
#HETATM 341  CDD DRG B   1       3.236  26.388 -14.826  1.00 33.82           C
#HETATM 342  CDC DRG B   1       2.319  25.686 -15.628  1.00 32.39           C
#HETATM 343  CDB DRG B   1       1.206  25.108 -15.019  1.00 35.84           C
#HETATM 344  NDA DRG B   1       0.241  24.396 -15.666  1.00 39.73           N
#HETATM 345  CCW DRG B   1       0.168  24.174 -17.005  1.00 41.13           C
#HETATM 346  OCZ DRG B   1       0.828  24.705 -17.896  1.00 39.60           O
#HETATM 347  CCU DRG B   1      -0.942  23.429 -17.302  1.00 43.68           C
#HETATM 348  CCT DRG B   1      -1.531  23.487 -18.562  1.00 46.28           C
#HETATM 349  CCS DRG B   1      -2.706  22.749 -18.790  1.00 52.67           C
#HETATM 350 SECX DRG B   1      -3.669  22.772 -20.573  1.00 74.81          SE
#HETATM 351  CCY DRG B   1      -2.290  23.690 -21.692  1.00 56.58           C
#HETATM 352  NCV DRG B   1      -1.457  22.683 -16.306  1.00 45.63           N
#HETATM 353  CCR DRG B   1      -2.576  21.962 -16.507  1.00 45.59           C
#HETATM 354  CCQ DRG B   1      -3.221  21.976 -17.741  1.00 46.67           C
#HETATM 355  CCP DRG B   1      -4.387  21.230 -17.923  1.00 47.05           C
#HETATM 356  CCO DRG B   1      -4.904  20.439 -16.896  1.00 49.25           C
#HETATM 357  CCN DRG B   1      -4.256  20.423 -15.662  1.00 49.64           C
#HETATM 358  CCM DRG B   1      -3.100  21.201 -15.470  1.00 46.56           C
#HETATM 359  NCL DRG B   1      -2.351  21.232 -14.349  1.00 45.15           N
#HETATM 360  CCJ DRG B   1      -2.547  20.423 -13.253  1.00 34.29           C
#HETATM 361  OCK DRG B   1      -3.520  19.690 -13.015  1.00 32.18           O
#HETATM 362  CCH DRG B   1      -1.448  20.568 -12.216  1.00 27.73           C
#HETATM 363  CCI DRG B   1      -1.323  19.219 -11.547  1.00 27.62           C
#HETATM 364  OCG DRG B   1      -0.227  20.922 -12.870  1.00 23.08           O
#HETATM 365  CCF DRG B   1       0.694  21.427 -12.007  1.00 25.47           C
#HETATM 366  CCE DRG B   1       0.641  21.416 -10.595  1.00 26.42           C
#HETATM 367  CCD DRG B   1       1.707  21.992  -9.880  1.00 25.49           C
#HETATM 368  CCC DRG B   1       2.804  22.566 -10.530  1.00 24.22           C
#HETATM 369  CCB DRG B   1       2.829  22.551 -11.924  1.00 25.43           C
#HETATM 370  CCA DRG B   1       1.770  21.976 -12.638  1.00 26.59           C
#HETATM 371  NBZ DRG B   1       1.634  21.872 -13.941  1.00 34.31           N
#HETATM 372  CBV DRG B   1       2.605  22.181 -14.826  1.00 43.10           C
#HETATM 373  OBY DRG B   1       3.664  22.759 -14.592  1.00 38.36           O
#HETATM 374  CBT DRG B   1       2.215  21.966 -16.133  1.00 49.83           C
#HETATM 375  CBS DRG B   1       2.913  22.630 -17.131  1.00 53.10           C
#HETATM 376  CBR DRG B   1       2.524  22.444 -18.439  1.00 55.46           C
#HETATM 377  OBW DRG B   1       3.155  23.064 -19.443  1.00 56.75           O
#HETATM 378  CBX DRG B   1       4.150  22.177 -19.978  1.00 67.00           C
#HETATM 379  NBU DRG B   1       1.171  21.162 -16.422  1.00 52.82           N
#HETATM 380  CBQ DRG B   1       0.798  20.973 -17.703  1.00 58.71           C
#HETATM 381  CBP DRG B   1       1.456  21.620 -18.753  1.00 57.10           C
#HETATM 382  CBO DRG B   1       1.051  21.428 -20.068  1.00 54.17           C
#HETATM 383  CBN DRG B   1      -0.027  20.584 -20.318  1.00 57.48           C
#HETATM 384  CBM DRG B   1      -0.694  19.930 -19.289  1.00 53.79           C
#HETATM 385  CBL DRG B   1      -0.290  20.162 -17.978  1.00 59.25           C
#HETATM 386  NBK DRG B   1      -0.765  19.556 -16.910  1.00 61.09           N
#HETATM 387  CBG DRG B   1      -1.504  18.439 -17.061  1.00 56.30           C
#HETATM 388  OBJ DRG B   1      -1.903  18.000 -18.145  1.00 53.05           O
#HETATM 389  CBE DRG B   1      -1.620  17.672 -15.912  1.00 49.77           C
#HETATM 390  CBD DRG B   1      -2.715  16.876 -15.678  1.00 47.60           C
#HETATM 391  CBC DRG B   1      -2.703  16.072 -14.540  1.00 48.78           C
#HETATM 392  OBH DRG B   1      -3.769  15.254 -14.198  1.00 54.60           O
#HETATM 393  CBI DRG B   1      -5.061  15.491 -14.849  1.00 56.07           C
#HETATM 394  NBF DRG B   1      -0.542  17.613 -15.102  1.00 47.20           N
#HETATM 395  CBB DRG B   1      -0.491  16.867 -13.996  1.00 45.97           C
#HETATM 396  CBA DRG B   1      -1.590  16.063 -13.683  1.00 47.67           C
#HETATM 397  CAZ DRG B   1      -1.557  15.274 -12.519  1.00 46.41           C
#HETATM 398  CAY DRG B   1      -0.432  15.299 -11.699  1.00 44.61           C
#HETATM 399  CAX DRG B   1       0.656  16.115 -12.002  1.00 41.24           C
#HETATM 400  CAW DRG B   1       0.628  16.911 -13.146  1.00 44.54           C
#HETATM 401  NAV DRG B   1       1.651  17.719 -13.519  1.00 45.20           N
#HETATM 402  CAO DRG B   1       2.686  17.990 -12.649  1.00 47.74           C
#HETATM 403  OAU DRG B   1       2.863  17.416 -11.557  1.00 46.20           O
#HETATM 404  CAM DRG B   1       3.714  18.741 -13.244  1.00 44.01           C
#HETATM 405  CAL DRG B   1       4.838  19.351 -12.597  1.00 39.80           C
#HETATM 406  NAN DRG B   1       3.561  18.787 -14.562  1.00 40.20           N
#HETATM 407  CAJ DRG B   1       4.448  19.411 -15.314  1.00 43.75           C
#HETATM 408  CAE DRG B   1       4.197  19.391 -16.675  1.00 46.89           C
#HETATM 409  NAD DRG B   1       3.083  18.750 -17.013  1.00 49.79           N
#HETATM 410  CAA DRG B   1       2.949  18.374 -18.281  1.00 57.21           C
#HETATM 411  OAB DRG B   1       3.797  18.611 -19.145  1.00 58.65           O
#HETATM 412  CAC DRG B   1       1.628  17.633 -18.612  1.00 60.39           C
#HETATM 413  CAF DRG B   1       5.073  20.013 -17.565  1.00 44.60           C
#HETATM 414  CAG DRG B   1       6.215  20.638 -17.043  1.00 45.51           C
#HETATM 415  CAH DRG B   1       6.481  20.664 -15.665  1.00 44.70           C
#HETATM 416  CAI DRG B   1       5.583  20.045 -14.771  1.00 42.38           C
#HETATM 417  CAK DRG B   1       5.806  20.038 -13.377  1.00 39.24           C
#HETATM 418  OAP DRG B   1       7.001  20.649 -12.930  1.00 36.21           O
#HETATM 419  CAQ DRG B   1       6.970  21.578 -11.799  1.00 51.54           C
#HETATM 420  CAR DRG B   1       7.686  21.180 -10.428  1.00 55.46           C
#HETATM 421  OAT DRG B   1       6.983  20.605  -9.522  1.00 41.25           O
#HETATM 422  OAS DRG B   1       8.900  21.559 -10.299  1.00 60.36           O
#HETATM 423  OHZ DRG C   1      20.997   4.258 -17.595  1.00 80.52           O
#HETATM 424  CHY DRG C   1      20.309   3.885 -18.585  1.00 73.71           C
#HETATM 425  OIA DRG C   1      20.753   3.549 -19.712  1.00 75.10           O
#HETATM 426  CHX DRG C   1      18.770   3.859 -18.425  1.00 58.90           C
#HETATM 427  OHW DRG C   1      18.358   3.577 -17.065  1.00 44.26           O
#HETATM 428  CHR DRG C   1      17.140   2.882 -17.059  1.00 42.03           C
#HETATM 429  CHS DRG C   1      16.516   2.339 -18.191  1.00 37.58           C
#HETATM 430  CHT DRG C   1      15.290   1.666 -18.060  1.00 40.59           C
#HETATM 431  CHV DRG C   1      14.690   1.141 -19.210  1.00 37.98           C
#HETATM 432  OIC DRG C   1      13.717   0.349 -19.108  1.00 33.20           O
#HETATM 433  OIB DRG C   1      15.178   1.410 -20.327  1.00 33.51           O
#HETATM 434  NHU DRG C   1      14.696   1.499 -16.848  1.00 41.19           N
#HETATM 435  CHQ DRG C   1      15.284   2.025 -15.750  1.00 42.01           C
#HETATM 436  CHP DRG C   1      16.506   2.721 -15.815  1.00 41.75           C
#HETATM 437  CHO DRG C   1      17.107   3.221 -14.638  1.00 39.01           C
#HETATM 438  CHN DRG C   1      16.471   3.019 -13.407  1.00 40.67           C
#HETATM 439  CHM DRG C   1      15.255   2.331 -13.322  1.00 38.93           C
#HETATM 440  CHL DRG C   1      14.696   1.834 -14.504  1.00 45.18           C
#HETATM 441  NHK DRG C   1      13.526   1.220 -14.548  1.00 51.20           N
#HETATM 442  CHD DRG C   1      12.810   1.072 -13.415  1.00 50.24           C
#HETATM 443  OHJ DRG C   1      13.220   1.299 -12.259  1.00 44.69           O
#HETATM 444  CHB DRG C   1      11.551   0.562 -13.725  1.00 47.25           C
#HETATM 445  CHA DRG C   1      10.767  -0.114 -12.806  1.00 46.28           C
#HETATM 446  CGZ DRG C   1       9.522  -0.582 -13.200  1.00 49.40           C
#HETATM 447  OHE DRG C   1       8.712  -1.267 -12.326  1.00 61.37           O
#HETATM 448  CHF DRG C   1       8.480  -0.548 -11.069  1.00 80.39           C
#HETATM 449  CHG DRG C   1       9.516  -0.849  -9.940  1.00 88.92           C
#HETATM 450  OHI DRG C   1      10.439  -0.012  -9.745  1.00 86.71           O
#HETATM 451  OHH DRG C   1       9.339  -1.899  -9.277  1.00 99.44           O
#HETATM 452  NHC DRG C   1      11.123   0.771 -14.983  1.00 47.61           N
#HETATM 453  CGY DRG C   1       9.923   0.325 -15.403  1.00 48.00           C
#HETATM 454  CGX DRG C   1       9.081  -0.366 -14.513  1.00 47.10           C
#HETATM 455  CGW DRG C   1       7.841  -0.836 -14.986  1.00 46.76           C
#HETATM 456  CGV DRG C   1       7.444  -0.600 -16.321  1.00 44.88           C
#HETATM 457  CGU DRG C   1       8.284   0.112 -17.200  1.00 43.92           C
#HETATM 458  CGT DRG C   1       9.540   0.547 -16.742  1.00 45.63           C
#HETATM 459  NGS DRG C   1      10.428   1.262 -17.448  1.00 45.70           N
#HETATM 460  CGO DRG C   1      10.166   1.894 -18.627  1.00 44.17           C
#HETATM 461  OGR DRG C   1       9.214   1.672 -19.388  1.00 40.34           O
#HETATM 462  CGM DRG C   1      11.243   2.713 -18.995  1.00 43.34           C
#HETATM 463  CGL DRG C   1      11.670   2.875 -20.321  1.00 42.42           C
#HETATM 464  CGK DRG C   1      12.780   3.693 -20.539  1.00 43.97           C
#HETATM 465  OGP DRG C   1      13.348   3.988 -21.760  1.00 44.17           O
#HETATM 466  CGQ DRG C   1      12.862   3.094 -22.769  1.00 51.00           C
#HETATM 467  NGN DRG C   1      11.879   3.329 -17.982  1.00 41.45           N
#HETATM 468  CGJ DRG C   1      12.932   4.121 -18.182  1.00 40.64           C
#HETATM 469  CGI DRG C   1      13.395   4.298 -19.467  1.00 41.20           C
#HETATM 470  CGH DRG C   1      14.480   5.121 -19.717  1.00 44.55           C
#HETATM 471  CGG DRG C   1      15.138   5.776 -18.674  1.00 43.60           C
#HETATM 472  CGF DRG C   1      14.676   5.590 -17.380  1.00 44.51           C
#HETATM 473  CGE DRG C   1      13.582   4.774 -17.126  1.00 42.85           C
#HETATM 474  NGD DRG C   1      13.105   4.587 -15.885  1.00 43.18           N
#HETATM 475  CFW DRG C   1      13.595   5.214 -14.767  1.00 39.23           C
#HETATM 476  OGC DRG C   1      14.651   5.865 -14.677  1.00 35.06           O
#HETATM 477  CFU DRG C   1      12.851   4.788 -13.659  1.00 38.29           C
#HETATM 478  CFT DRG C   1      13.295   4.801 -12.306  1.00 33.54           C
#HETATM 479  CFS DRG C   1      12.401   4.270 -11.370  1.00 40.29           C
#HETATM 480  OFX DRG C   1      12.649   4.203 -10.012  1.00 52.97           O
#HETATM 481  CFY DRG C   1      14.014   4.274  -9.530  1.00 70.86           C
#HETATM 482  CFZ DRG C   1      14.340   2.928  -8.815  1.00 96.40           C
#HETATM 483  OGB DRG C   1      14.050   2.832  -7.590  1.00109.47           O
#HETATM 484  OGA DRG C   1      14.844   2.007  -9.515  1.00 96.92           O
#HETATM 485  NFV DRG C   1      11.640   4.308 -14.059  1.00 36.27           N
#HETATM 486  CFR DRG C   1      10.782   3.815 -13.177  1.00 37.65           C
#HETATM 487  CFQ DRG C   1      11.145   3.775 -11.803  1.00 37.28           C
#HETATM 488  CFP DRG C   1      10.209   3.229 -10.921  1.00 36.25           C
#HETATM 489  CFO DRG C   1       8.961   2.758 -11.429  1.00 37.48           C
#HETATM 490  CFN DRG C   1       8.599   2.788 -12.786  1.00 34.73           C
#HETATM 491  CFM DRG C   1       9.562   3.324 -13.672  1.00 37.16           C
#HETATM 492  NFL DRG C   1       9.398   3.508 -14.991  1.00 35.73           N
#HETATM 493  CFJ DRG C   1       8.150   3.379 -15.591  1.00 36.69           C
#HETATM 494  OFK DRG C   1       7.120   2.874 -15.091  1.00 31.27           O
#HETATM 495  CFH DRG C   1       8.156   3.875 -17.070  1.00 35.60           C
#HETATM 496  CFI DRG C   1       6.768   3.872 -17.783  1.00 29.66           C
#HETATM 497  OFG DRG C   1       8.656   5.207 -16.976  1.00 36.32           O
#HETATM 498  CFF DRG C   1       9.195   5.625 -18.124  1.00 37.99           C
#HETATM 499  CFE DRG C   1       8.815   5.181 -19.402  1.00 33.85           C
#HETATM 500  CFD DRG C   1       9.514   5.756 -20.466  1.00 34.59           C
#HETATM 501  CFC DRG C   1      10.519   6.728 -20.258  1.00 38.30           C
#HETATM 502  CFB DRG C   1      10.877   7.162 -18.968  1.00 39.08           C
#HETATM 503  CFA DRG C   1      10.181   6.570 -17.899  1.00 39.77           C
#HETATM 504  NEZ DRG C   1      10.349   6.812 -16.612  1.00 41.55           N
#HETATM 505  CES DRG C   1      11.354   7.611 -16.171  1.00 50.53           C
#HETATM 506  OEY DRG C   1      12.277   8.093 -16.845  1.00 43.96           O
#HETATM 507  CEQ DRG C   1      11.369   7.690 -14.782  1.00 52.09           C
#HETATM 508  CEP DRG C   1      12.492   8.201 -14.137  1.00 49.99           C
#HETATM 509  CEO DRG C   1      12.472   8.224 -12.751  1.00 52.15           C
#HETATM 510  OET DRG C   1      13.493   8.687 -11.988  1.00 61.53           O
#HETATM 511  CEU DRG C   1      14.378   9.433 -12.856  1.00 81.08           C
#HETATM 512  CEV DRG C   1      15.732   9.686 -12.180  1.00101.40           C
#HETATM 513  OEX DRG C   1      16.368  10.695 -12.580  1.00109.29           O
#HETATM 514  OEW DRG C   1      16.099   8.875 -11.283  1.00118.95           O
#HETATM 515  NER DRG C   1      10.305   7.229 -14.093  1.00 49.29           N
#HETATM 516  CEN DRG C   1      10.300   7.258 -12.769  1.00 47.34           C
#HETATM 517  CEM DRG C   1      11.388   7.753 -12.071  1.00 47.62           C
#HETATM 518  CEL DRG C   1      11.420   7.775 -10.695  1.00 49.95           C
#HETATM 519  CEK DRG C   1      10.305   7.285 -10.024  1.00 54.55           C
#HETATM 520  CEJ DRG C   1       9.204   6.778 -10.713  1.00 47.65           C
#HETATM 521  CEI DRG C   1       9.217   6.749 -12.095  1.00 49.28           C
#HETATM 522  NEH DRG C   1       8.195   6.351 -12.838  1.00 51.85           N
#HETATM 523  CEA DRG C   1       7.009   6.105 -12.238  1.00 55.22           C
#HETATM 524  OEG DRG C   1       6.828   5.985 -11.024  1.00 67.89           O
#HETATM 525  CDY DRG C   1       5.977   5.915 -13.124  1.00 49.65           C
#HETATM 526  CDX DRG C   1       4.878   5.099 -12.874  1.00 49.64           C
#HETATM 527  CDW DRG C   1       3.897   5.021 -13.874  1.00 60.05           C
#HETATM 528  OEB DRG C   1       2.780   4.190 -13.734  1.00 71.62           O
#HETATM 529  CEC DRG C   1       1.683   4.636 -12.870  1.00 95.55           C
#HETATM 530  CED DRG C   1       0.659   3.498 -12.536  1.00107.99           C
#HETATM 531  OEF DRG C   1       0.340   3.329 -11.325  1.00116.08           O
#HETATM 532  OEE DRG C   1       0.197   2.834 -13.500  1.00109.94           O
#HETATM 533  NDZ DRG C   1       6.086   6.638 -14.230  1.00 49.11           N
#HETATM 534  CDV DRG C   1       5.188   6.596 -15.217  1.00 49.05           C
#HETATM 535  CDU DRG C   1       4.053   5.779 -15.080  1.00 54.55           C
#HETATM 536  CDT DRG C   1       3.129   5.759 -16.159  1.00 50.35           C
#HETATM 537  CDS DRG C   1       3.337   6.533 -17.324  1.00 47.17           C
#HETATM 538  CDR DRG C   1       4.472   7.350 -17.436  1.00 46.64           C
#HETATM 539  CDQ DRG C   1       5.411   7.370 -16.375  1.00 45.45           C
#HETATM 540  NDP DRG C   1       6.536   8.126 -16.340  1.00 36.30           N
#HETATM 541  CDL DRG C   1       7.014   8.722 -17.438  1.00 34.56           C
#HETATM 542  ODO DRG C   1       6.583   8.620 -18.606  1.00 36.13           O
#HETATM 543  CDJ DRG C   1       8.141   9.456 -17.135  1.00 32.26           C
#HETATM 544  CDI DRG C   1       8.971   9.912 -18.165  1.00 28.22           C
#HETATM 545  CDH DRG C   1      10.112  10.644 -17.809  1.00 27.62           C
#HETATM 546  ODM DRG C   1      10.983  11.166 -18.754  1.00 25.30           O
#HETATM 547  CDN DRG C   1      10.514  10.615 -20.011  1.00 27.79           C
#HETATM 548  NDK DRG C   1       8.426   9.702 -15.823  1.00 32.73           N
#HETATM 549  CDG DRG C   1       9.527  10.432 -15.452  1.00 29.69           C
#HETATM 550  CDF DRG C   1      10.387  10.911 -16.456  1.00 27.52           C
#HETATM 551  CDE DRG C   1      11.525  11.652 -16.123  1.00 27.87           C
#HETATM 552  CDD DRG C   1      11.796  11.905 -14.777  1.00 30.49           C
#HETATM 553  CDC DRG C   1      10.938  11.433 -13.766  1.00 30.54           C
#HETATM 554  CDB DRG C   1       9.808  10.696 -14.101  1.00 31.67           C
#HETATM 555  NDA DRG C   1       8.913  10.233 -13.192  1.00 39.01           N
#HETATM 556  CCW DRG C   1       8.924  10.500 -11.843  1.00 41.69           C
#HETATM 557  OCZ DRG C   1       9.842  10.962 -11.132  1.00 39.17           O
#HETATM 558  CCU DRG C   1       7.834   9.905 -11.279  1.00 41.85           C
#HETATM 559  CCT DRG C   1       7.818   9.532  -9.933  1.00 49.39           C
#HETATM 560  CCS DRG C   1       6.677   8.880  -9.444  1.00 56.64           C
#HETATM 561 SECX DRG C   1       6.511   8.268  -7.558  1.00 81.92          SE
#HETATM 562  CCY DRG C   1       7.761   9.529  -6.673  1.00 73.89           C
#HETATM 563  NCV DRG C   1       6.821   9.669 -12.106  1.00 40.03           N
#HETATM 564  CCR DRG C   1       5.724   9.061 -11.640  1.00 44.89           C
#HETATM 565  CCQ DRG C   1       5.618   8.654 -10.316  1.00 47.38           C
#HETATM 566  CCP DRG C   1       4.469   8.001  -9.882  1.00 45.42           C
#HETATM 567  CCO DRG C   1       3.405   7.779 -10.771  1.00 49.67           C
#HETATM 568  CCN DRG C   1       3.493   8.180 -12.106  1.00 47.66           C
#HETATM 569  CCM DRG C   1       4.681   8.807 -12.509  1.00 48.10           C
#HETATM 570  NCL DRG C   1       4.903   9.298 -13.711  1.00 53.40           N
#HETATM 571  CCJ DRG C   1       3.843   9.652 -14.476  1.00 48.25           C
#HETATM 572  OCK DRG C   1       2.675   9.349 -14.201  1.00 45.97           O
#HETATM 573  CCH DRG C   1       4.264  10.371 -15.802  1.00 40.23           C
#HETATM 574  CCI DRG C   1       3.096  10.734 -16.732  1.00 32.96           C
#HETATM 575  OCG DRG C   1       4.980  11.535 -15.379  1.00 35.00           O
#HETATM 576  CCF DRG C   1       5.840  12.012 -16.329  1.00 37.47           C
#HETATM 577  CCE DRG C   1       5.776  11.835 -17.742  1.00 37.63           C
#HETATM 578  CCD DRG C   1       6.770  12.422 -18.553  1.00 32.73           C
#HETATM 579  CCC DRG C   1       7.785  13.176 -17.947  1.00 31.71           C
#HETATM 580  CCB DRG C   1       7.842  13.339 -16.549  1.00 31.59           C
#HETATM 581  CCA DRG C   1       6.849  12.745 -15.765  1.00 33.51           C
#HETATM 582  NBZ DRG C   1       6.725  12.761 -14.471  1.00 35.22           N
#HETATM 583  CBV DRG C   1       7.547  13.501 -13.716  1.00 42.65           C
#HETATM 584  OBY DRG C   1       8.642  13.943 -14.095  1.00 41.47           O
#HETATM 585  CBT DRG C   1       7.284  13.335 -12.360  1.00 42.50           C
#HETATM 586  CBS DRG C   1       8.330  13.623 -11.513  1.00 40.03           C
#HETATM 587  CBR DRG C   1       8.191  13.404 -10.158  1.00 37.46           C
#HETATM 588  OBW DRG C   1       9.231  13.694  -9.308  1.00 39.58           O
#HETATM 589  CBX DRG C   1      10.136  14.678  -9.939  1.00 35.46           C
#HETATM 590  NBU DRG C   1       6.114  12.851 -11.878  1.00 39.33           N
#HETATM 591  CBQ DRG C   1       5.973  12.650 -10.565  1.00 37.01           C
#HETATM 592  CBP DRG C   1       6.999  12.910  -9.658  1.00 34.91           C
#HETATM 593  CBO DRG C   1       6.816  12.673  -8.304  1.00 33.53           C
#HETATM 594  CBN DRG C   1       5.601  12.153  -7.863  1.00 33.97           C
#HETATM 595  CBM DRG C   1       4.569  11.879  -8.752  1.00 33.59           C
#HETATM 596  CBL DRG C   1       4.787  12.109 -10.118  1.00 38.48           C
#HETATM 597  NBK DRG C   1       3.883  11.984 -11.066  1.00 39.03           N
#HETATM 598  CBG DRG C   1       2.677  11.432 -10.835  1.00 43.66           C
#HETATM 599  OBJ DRG C   1       2.424  10.700  -9.872  1.00 38.27           O
#HETATM 600  CBE DRG C   1       1.757  11.662 -11.883  1.00 46.96           C
#HETATM 601  CBD DRG C   1       0.531  10.997 -11.996  1.00 47.86           C
#HETATM 602  CBC DRG C   1      -0.328  11.322 -13.090  1.00 52.53           C
#HETATM 603  OBH DRG C   1      -1.562  10.695 -13.294  1.00 57.12           O
#HETATM 604  CBI DRG C   1      -1.956   9.819 -12.197  1.00 61.26           C
#HETATM 605  NBF DRG C   1       2.055  12.615 -12.808  1.00 50.47           N
#HETATM 606  CBB DRG C   1       1.262  12.954 -13.860  1.00 42.74           C
#HETATM 607  CBA DRG C   1       0.037  12.306 -14.043  1.00 45.07           C
#HETATM 608  CAZ DRG C   1      -0.782  12.650 -15.140  1.00 40.39           C
#HETATM 609  CAY DRG C   1      -0.330  13.643 -16.024  1.00 40.42           C
#HETATM 610  CAX DRG C   1       0.900  14.313 -15.853  1.00 35.59           C
#HETATM 611  CAW DRG C   1       1.699  13.945 -14.758  1.00 38.81           C
#HETATM 612  NAV DRG C   1       2.900  14.481 -14.439  1.00 33.95           N
#HETATM 613  CAO DRG C   1       3.639  15.170 -15.330  1.00 34.67           C
#HETATM 614  OAU DRG C   1       3.327  15.497 -16.491  1.00 33.14           O
#HETATM 615  CAM DRG C   1       4.733  15.701 -14.710  1.00 33.71           C
#HETATM 616  CAL DRG C   1       5.763  16.309 -15.432  1.00 33.75           C
#HETATM 617  NAN DRG C   1       4.702  15.643 -13.367  1.00 32.71           N
#HETATM 618  CAJ DRG C   1       5.716  16.172 -12.633  1.00 35.62           C
#HETATM 619  CAE DRG C   1       5.670  16.107 -11.211  1.00 36.92           C
#HETATM 620  NAD DRG C   1       4.545  15.506 -10.675  1.00 41.55           N
#HETATM 621  CAA DRG C   1       4.284  15.445  -9.319  1.00 37.90           C
#HETATM 622  OAB DRG C   1       5.041  15.807  -8.422  1.00 34.76           O
#HETATM 623  CAC DRG C   1       2.962  14.797  -8.925  1.00 33.47           C
#HETATM 624  CAF DRG C   1       6.718  16.662 -10.452  1.00 32.21           C
#HETATM 625  CAG DRG C   1       7.793  17.260 -11.126  1.00 32.91           C
#HETATM 626  CAH DRG C   1       7.858  17.332 -12.529  1.00 33.31           C
#HETATM 627  CAI DRG C   1       6.818  16.777 -13.299  1.00 34.77           C
#HETATM 628  CAK DRG C   1       6.835  16.852 -14.712  1.00 36.55           C
#HETATM 629  OAP DRG C   1       7.917  17.473 -15.328  1.00 41.97           O
#HETATM 630  CAQ DRG C   1       8.145  16.741 -16.570  1.00 69.48           C
#HETATM 631  CAR DRG C   1       8.317  17.576 -17.875  1.00 84.24           C
#HETATM 632  OAT DRG C   1       7.973  17.025 -18.976  1.00 75.78           O
#HETATM 633  OAS DRG C   1       8.847  18.715 -17.739  1.00100.77           O
#HETATM 634  OHZ DRG D   1      20.873  40.884   1.118  1.00 98.94           O
#HETATM 635  CHY DRG D   1      19.804  41.128   1.745  1.00 92.16           C
#HETATM 636  OIA DRG D   1      19.670  41.445   2.964  1.00100.89           O
#HETATM 637  CHX DRG D   1      18.522  41.024   0.930  1.00 74.14           C
#HETATM 638  OHW DRG D   1      18.650  41.829  -0.240  1.00 52.95           O
#HETATM 639  CHR DRG D   1      17.467  42.502  -0.394  1.00 45.05           C
#HETATM 640  CHS DRG D   1      16.774  43.077   0.654  1.00 38.11           C
#HETATM 641  CHT DRG D   1      15.594  43.714   0.316  1.00 41.19           C
#HETATM 642  CHV DRG D   1      14.872  44.328   1.307  1.00 41.11           C
#HETATM 643  OIC DRG D   1      13.896  45.079   0.964  1.00 29.59           O
#HETATM 644  OIB DRG D   1      15.284  44.175   2.511  1.00 40.69           O
#HETATM 645  NHU DRG D   1      15.119  43.798  -0.941  1.00 46.94           N
#HETATM 646  CHQ DRG D   1      15.791  43.238  -1.967  1.00 46.40           C
#HETATM 647  CHP DRG D   1      16.991  42.577  -1.696  1.00 44.74           C
#HETATM 648  CHO DRG D   1      17.714  41.992  -2.740  1.00 43.89           C
#HETATM 649  CHN DRG D   1      17.226  42.079  -4.049  1.00 47.27           C
#HETATM 650  CHM DRG D   1      16.032  42.733  -4.342  1.00 42.20           C
#HETATM 651  CHL DRG D   1      15.326  43.314  -3.295  1.00 44.94           C
#HETATM 652  NHK DRG D   1      14.155  43.908  -3.477  1.00 45.48           N
#HETATM 653  CHD DRG D   1      13.547  43.995  -4.710  1.00 51.63           C
#HETATM 654  OHJ DRG D   1      13.988  43.809  -5.873  1.00 43.98           O
#HETATM 655  CHB DRG D   1      12.320  44.553  -4.514  1.00 50.81           C
#HETATM 656  CHA DRG D   1      11.652  45.112  -5.574  1.00 48.86           C
#HETATM 657  CGZ DRG D   1      10.413  45.680  -5.319  1.00 56.97           C
#HETATM 658  OHE DRG D   1       9.668  46.265  -6.333  1.00 72.99           O
#HETATM 659  CHF DRG D   1       9.770  45.638  -7.667  1.00 84.15           C
#HETATM 660  CHG DRG D   1      11.153  45.817  -8.375  1.00 97.29           C
#HETATM 661  OHI DRG D   1      11.767  44.768  -8.708  1.00 90.30           O
#HETATM 662  OHH DRG D   1      11.568  46.995  -8.559  1.00105.39           O
#HETATM 663  NHC DRG D   1      11.845  44.526  -3.253  1.00 50.41           N
#HETATM 664  CGY DRG D   1      10.658  45.076  -2.990  1.00 48.67           C
#HETATM 665  CGX DRG D   1       9.905  45.664  -4.009  1.00 50.23           C
#HETATM 666  CGW DRG D   1       8.669  46.221  -3.672  1.00 52.47           C
#HETATM 667  CGV DRG D   1       8.205  46.189  -2.333  1.00 53.57           C
#HETATM 668  CGU DRG D   1       8.976  45.590  -1.325  1.00 48.69           C
#HETATM 669  CGT DRG D   1      10.224  45.073  -1.677  1.00 47.17           C
#HETATM 670  NGS DRG D   1      11.039  44.425  -0.870  1.00 50.62           N
#HETATM 671  CGO DRG D   1      10.615  43.954   0.315  1.00 51.65           C
#HETATM 672  OGR DRG D   1       9.557  44.261   0.883  1.00 47.20           O
#HETATM 673  CGM DRG D   1      11.553  43.082   0.857  1.00 51.81           C
#HETATM 674  CGL DRG D   1      11.765  42.940   2.227  1.00 52.29           C
#HETATM 675  CGK DRG D   1      12.735  42.024   2.638  1.00 52.03           C
#HETATM 676  OGP DRG D   1      13.048  41.803   3.947  1.00 55.14           O
#HETATM 677  CGQ DRG D   1      11.959  42.245   4.801  1.00 52.76           C
#HETATM 678  NGN DRG D   1      12.245  42.341  -0.035  1.00 52.18           N
#HETATM 679  CGJ DRG D   1      13.182  41.443   0.333  1.00 51.76           C
#HETATM 680  CGI DRG D   1      13.440  41.280   1.703  1.00 49.89           C
#HETATM 681  CGH DRG D   1      14.392  40.373   2.125  1.00 48.57           C
#HETATM 682  CGG DRG D   1      15.080  39.632   1.151  1.00 52.50           C
#HETATM 683  CGF DRG D   1      14.844  39.769  -0.218  1.00 48.32           C
#HETATM 684  CGE DRG D   1      13.890  40.686  -0.629  1.00 50.41           C
#HETATM 685  NGD DRG D   1      13.553  40.844  -1.918  1.00 51.45           N
#HETATM 686  CFW DRG D   1      14.153  40.156  -2.923  1.00 50.83           C
#HETATM 687  OGC DRG D   1      15.214  39.538  -2.793  1.00 49.05           O
#HETATM 688  CFU DRG D   1      13.566  40.426  -4.177  1.00 50.40           C
#HETATM 689  CFT DRG D   1      14.156  40.211  -5.443  1.00 48.13           C
#HETATM 690  CFS DRG D   1      13.432  40.585  -6.589  1.00 55.23           C
#HETATM 691  OFX DRG D   1      13.918  40.413  -7.875  1.00 76.87           O
#HETATM 692  CFY DRG D   1      14.477  41.557  -8.594  1.00 98.47           C
#HETATM 693  CFZ DRG D   1      13.585  42.035  -9.783  1.00106.61           C
#HETATM 694  OGB DRG D   1      12.958  41.161 -10.450  1.00101.64           O
#HETATM 695  OGA DRG D   1      13.558  43.278  -9.992  1.00105.74           O
#HETATM 696  NFV DRG D   1      12.335  40.953  -4.089  1.00 49.77           N
#HETATM 697  CFR DRG D   1      11.636  41.301  -5.172  1.00 51.47           C
#HETATM 698  CFQ DRG D   1      12.146  41.133  -6.458  1.00 51.10           C
#HETATM 699  CFP DRG D   1      11.334  41.528  -7.541  1.00 51.36           C
#HETATM 700  CFO DRG D   1      10.047  42.081  -7.359  1.00 48.95           C
#HETATM 701  CFN DRG D   1       9.565  42.248  -6.061  1.00 48.05           C
#HETATM 702  CFM DRG D   1      10.386  41.871  -4.976  1.00 50.56           C
#HETATM 703  NFL DRG D   1      10.055  41.891  -3.695  1.00 48.91           N
#HETATM 704  CFJ DRG D   1       8.810  42.196  -3.304  1.00 50.62           C
#HETATM 705  OFK DRG D   1       7.942  42.746  -4.004  1.00 46.25           O
#HETATM 706  CFH DRG D   1       8.584  41.937  -1.803  1.00 50.46           C
#HETATM 707  CFI DRG D   1       7.063  42.047  -1.531  1.00 45.54           C
#HETATM 708  OFG DRG D   1       9.161  40.642  -1.422  1.00 50.56           O
#HETATM 709  CFF DRG D   1       9.347  40.424  -0.062  1.00 52.29           C
#HETATM 710  CFE DRG D   1       8.637  41.098   0.955  1.00 47.04           C
#HETATM 711  CFD DRG D   1       8.903  40.791   2.291  1.00 48.61           C
#HETATM 712  CFC DRG D   1       9.855  39.816   2.633  1.00 50.29           C
#HETATM 713  CFB DRG D   1      10.559  39.131   1.636  1.00 51.52           C
#HETATM 714  CFA DRG D   1      10.298  39.437   0.279  1.00 54.57           C
#HETATM 715  NEZ DRG D   1      10.916  38.857  -0.773  1.00 56.43           N
#HETATM 716  CES DRG D   1      11.916  37.924  -0.636  1.00 60.66           C
#HETATM 717  OEY DRG D   1      12.414  37.517   0.430  1.00 55.38           O
#HETATM 718  CEQ DRG D   1      12.401  37.515  -1.884  1.00 58.19           C
#HETATM 719  CEP DRG D   1      13.641  36.883  -2.057  1.00 56.15           C
#HETATM 720  CEO DRG D   1      14.035  36.534  -3.356  1.00 58.95           C
#HETATM 721  OET DRG D   1      15.205  35.932  -3.752  1.00 71.38           O
#HETATM 722  CEU DRG D   1      16.093  35.228  -2.851  1.00 94.62           C
#HETATM 723  CEV DRG D   1      17.276  34.622  -3.675  1.00113.57           C
#HETATM 724  OEX DRG D   1      18.361  35.264  -3.710  1.00122.27           O
#HETATM 725  OEW DRG D   1      17.070  33.529  -4.263  1.00119.99           O
#HETATM 726  NER DRG D   1      11.611  37.783  -2.942  1.00 58.86           N
#HETATM 727  CEN DRG D   1      11.984  37.451  -4.181  1.00 56.71           C
#HETATM 728  CEM DRG D   1      13.206  36.824  -4.415  1.00 55.13           C
#HETATM 729  CEL DRG D   1      13.606  36.489  -5.706  1.00 52.35           C
#HETATM 730  CEK DRG D   1      12.761  36.786  -6.771  1.00 53.78           C
#HETATM 731  CEJ DRG D   1      11.537  37.403  -6.536  1.00 48.88           C
#HETATM 732  CEI DRG D   1      11.159  37.749  -5.245  1.00 53.17           C
#HETATM 733  NEH DRG D   1      10.000  38.302  -4.940  1.00 52.46           N
#HETATM 734  CEA DRG D   1       9.215  38.684  -5.960  1.00 58.35           C
#HETATM 735  OEG DRG D   1       9.504  38.673  -7.165  1.00 58.10           O
#HETATM 736  CDY DRG D   1       7.985  39.097  -5.538  1.00 56.64           C
#HETATM 737  CDX DRG D   1       7.132  39.797  -6.369  1.00 57.10           C
#HETATM 738  CDW DRG D   1       5.890  40.157  -5.866  1.00 68.01           C
#HETATM 739  OEB DRG D   1       4.969  40.861  -6.611  1.00 93.88           O
#HETATM 740  CEC DRG D   1       4.265  40.029  -7.600  1.00115.19           C
#HETATM 741  CED DRG D   1       4.542  40.452  -9.084  1.00129.92           C
#HETATM 742  OEF DRG D   1       5.651  40.129  -9.581  1.00125.99           O
#HETATM 743  OEE DRG D   1       3.624  41.058  -9.704  1.00131.84           O
#HETATM 744  NDZ DRG D   1       7.649  38.734  -4.305  1.00 60.60           N
#HETATM 745  CDV DRG D   1       6.453  39.072  -3.803  1.00 61.45           C
#HETATM 746  CDU DRG D   1       5.536  39.799  -4.566  1.00 62.63           C
#HETATM 747  CDT DRG D   1       4.293  40.143  -4.013  1.00 62.61           C
#HETATM 748  CDS DRG D   1       3.981  39.750  -2.702  1.00 65.23           C
#HETATM 749  CDR DRG D   1       4.901  39.015  -1.933  1.00 60.30           C
#HETATM 750  CDQ DRG D   1       6.151  38.689  -2.494  1.00 59.88           C
#HETATM 751  NDP DRG D   1       7.123  37.951  -1.920  1.00 53.63           N
#HETATM 752  CDL DRG D   1       6.959  37.244  -0.787  1.00 41.60           C
#HETATM 753  ODO DRG D   1       6.091  37.385   0.078  1.00 40.44           O
#HETATM 754  CDJ DRG D   1       8.062  36.499  -0.541  1.00 35.79           C
#HETATM 755  CDI DRG D   1       8.487  36.381   0.763  1.00 36.73           C
#HETATM 756  CDH DRG D   1       9.647  35.644   1.023  1.00 38.37           C
#HETATM 757  ODM DRG D   1      10.130  35.441   2.289  1.00 42.54           O
#HETATM 758  CDN DRG D   1       9.127  36.045   3.174  1.00 42.95           C
#HETATM 759  NDK DRG D   1       8.728  35.962  -1.560  1.00 34.19           N
#HETATM 760  CDG DRG D   1       9.855  35.239  -1.306  1.00 35.73           C
#HETATM 761  CDF DRG D   1      10.338  35.058  -0.008  1.00 33.91           C
#HETATM 762  CDE DRG D   1      11.480  34.319   0.253  1.00 33.19           C
#HETATM 763  CDD DRG D   1      12.144  33.746  -0.846  1.00 35.47           C
#HETATM 764  CDC DRG D   1      11.687  33.896  -2.163  1.00 33.34           C
#HETATM 765  CDB DRG D   1      10.544  34.655  -2.363  1.00 35.99           C
#HETATM 766  NDA DRG D   1       9.956  34.886  -3.517  1.00 41.30           N
#HETATM 767  CCW DRG D   1      10.365  34.432  -4.697  1.00 43.89           C
#HETATM 768  OCZ DRG D   1      11.488  34.059  -5.050  1.00 39.26           O
#HETATM 769  CCU DRG D   1       9.464  34.840  -5.599  1.00 44.33           C
#HETATM 770  CCT DRG D   1       9.931  34.819  -6.850  1.00 45.53           C
#HETATM 771  CCS DRG D   1       9.092  35.266  -7.805  1.00 55.50           C
#HETATM 772 SECX DRG D   1       9.980  35.148  -9.523  1.00 92.41          SE
#HETATM 773  CCY DRG D   1      11.573  34.132  -8.930  1.00 62.89           C
#HETATM 774  NCV DRG D   1       8.245  35.269  -5.223  1.00 47.13           N
#HETATM 775  CCR DRG D   1       7.395  35.710  -6.149  1.00 49.19           C
#HETATM 776  CCQ DRG D   1       7.805  35.727  -7.486  1.00 52.25           C
#HETATM 777  CCP DRG D   1       6.919  36.195  -8.456  1.00 55.09           C
#HETATM 778  CCO DRG D   1       5.637  36.645  -8.094  1.00 56.56           C
#HETATM 779  CCN DRG D   1       5.232  36.629  -6.760  1.00 53.54           C
#HETATM 780  CCM DRG D   1       6.137  36.184  -5.780  1.00 50.79           C
#HETATM 781  NCL DRG D   1       5.822  36.026  -4.495  1.00 51.99           N
#HETATM 782  CCJ DRG D   1       4.534  36.184  -3.998  1.00 53.40           C
#HETATM 783  OCK DRG D   1       3.601  36.816  -4.563  1.00 51.57           O
#HETATM 784  CCH DRG D   1       4.365  35.573  -2.538  1.00 46.97           C
#HETATM 785  CCI DRG D   1       2.880  35.285  -2.170  1.00 38.79           C
#HETATM 786  OCG DRG D   1       5.131  34.326  -2.439  1.00 41.35           O
#HETATM 787  CCF DRG D   1       5.669  34.016  -1.210  1.00 42.05           C
#HETATM 788  CCE DRG D   1       5.215  34.410   0.069  1.00 42.66           C
#HETATM 789  CCD DRG D   1       5.910  33.965   1.225  1.00 39.72           C
#HETATM 790  CCC DRG D   1       7.047  33.131   1.151  1.00 35.98           C
#HETATM 791  CCB DRG D   1       7.471  32.751  -0.117  1.00 36.45           C
#HETATM 792  CCA DRG D   1       6.774  33.194  -1.276  1.00 40.55           C
#HETATM 793  NBZ DRG D   1       7.130  32.897  -2.507  1.00 39.79           N
#HETATM 794  CBV DRG D   1       8.225  32.116  -2.588  1.00 50.78           C
#HETATM 795  OBY DRG D   1       8.904  31.655  -1.657  1.00 49.66           O
#HETATM 796  CBT DRG D   1       8.609  31.859  -3.866  1.00 56.97           C
#HETATM 797  CBS DRG D   1       9.856  31.272  -4.028  1.00 53.46           C
#HETATM 798  CBR DRG D   1      10.258  31.013  -5.326  1.00 56.89           C
#HETATM 799  OBW DRG D   1      11.490  30.438  -5.572  1.00 61.42           O
#HETATM 800  CBX DRG D   1      12.128  29.885  -4.381  1.00 58.31           C
#HETATM 801  NBU DRG D   1       7.786  32.184  -4.887  1.00 61.36           N
#HETATM 802  CBQ DRG D   1       8.167  31.938  -6.144  1.00 54.52           C
#HETATM 803  CBP DRG D   1       9.412  31.347  -6.410  1.00 55.35           C
#HETATM 804  CBO DRG D   1       9.772  31.098  -7.739  1.00 54.14           C
#HETATM 805  CBN DRG D   1       8.878  31.457  -8.756  1.00 58.95           C
#HETATM 806  CBM DRG D   1       7.636  32.056  -8.479  1.00 56.75           C
#HETATM 807  CBL DRG D   1       7.304  32.315  -7.150  1.00 54.77           C
#HETATM 808  NBK DRG D   1       6.143  32.768  -6.708  1.00 56.12           N
#HETATM 809  CBG DRG D   1       5.113  33.128  -7.502  1.00 59.50           C
#HETATM 810  OBJ DRG D   1       5.173  33.373  -8.722  1.00 52.39           O
#HETATM 811  CBE DRG D   1       3.940  33.241  -6.741  1.00 60.58           C
#HETATM 812  CBD DRG D   1       2.820  34.015  -7.106  1.00 57.61           C
#HETATM 813  CBC DRG D   1       1.691  34.027  -6.261  1.00 64.83           C
#HETATM 814  OBH DRG D   1       0.547  34.750  -6.579  1.00 74.80           O
#HETATM 815  CBI DRG D   1       0.028  35.783  -5.694  1.00 80.44           C
#HETATM 816  NBF DRG D   1       3.918  32.492  -5.606  1.00 65.71           N
#HETATM 817  CBB DRG D   1       2.839  32.481  -4.768  1.00 65.18           C
#HETATM 818  CBA DRG D   1       1.685  33.245  -5.073  1.00 66.16           C
#HETATM 819  CAZ DRG D   1       0.579  33.207  -4.176  1.00 61.97           C
#HETATM 820  CAY DRG D   1       0.594  32.443  -2.997  1.00 58.01           C
#HETATM 821  CAX DRG D   1       1.735  31.685  -2.707  1.00 55.73           C
#HETATM 822  CAW DRG D   1       2.845  31.710  -3.585  1.00 56.50           C
#HETATM 823  NAV DRG D   1       3.967  31.017  -3.375  1.00 44.77           N
#HETATM 824  CAO DRG D   1       4.159  30.432  -2.179  1.00 41.37           C
#HETATM 825  OAU DRG D   1       3.389  30.423  -1.197  1.00 36.75           O
#HETATM 826  CAM DRG D   1       5.362  29.759  -2.183  1.00 41.23           C
#HETATM 827  CAL DRG D   1       5.990  29.395  -0.979  1.00 40.63           C
#HETATM 828  NAN DRG D   1       5.906  29.487  -3.404  1.00 38.82           N
#HETATM 829  CAJ DRG D   1       7.085  28.820  -3.489  1.00 35.84           C
#HETATM 830  CAE DRG D   1       7.640  28.549  -4.743  1.00 34.99           C
#HETATM 831  NAD DRG D   1       6.905  28.936  -5.841  1.00 39.46           N
#HETATM 832  CAA DRG D   1       7.156  28.572  -7.181  1.00 41.88           C
#HETATM 833  OAB DRG D   1       8.135  27.944  -7.647  1.00 38.83           O
#HETATM 834  CAC DRG D   1       6.070  29.074  -8.176  1.00 39.50           C
#HETATM 835  CAF DRG D   1       8.854  27.861  -4.777  1.00 34.73           C
#HETATM 836  CAG DRG D   1       9.511  27.468  -3.600  1.00 37.53           C
#HETATM 837  CAH DRG D   1       8.966  27.756  -2.339  1.00 35.93           C
#HETATM 838  CAI DRG D   1       7.754  28.434  -2.310  1.00 35.78           C
#HETATM 839  CAK DRG D   1       7.220  28.723  -1.067  1.00 40.94           C
#HETATM 840  OAP DRG D   1       7.970  28.291   0.014  1.00 48.76           O
#HETATM 841  CAQ DRG D   1       7.455  28.801   1.292  1.00 57.87           C
#HETATM 842  CAR DRG D   1       8.236  28.257   2.525  1.00 68.01           C
#HETATM 843  OAT DRG D   1       7.657  28.397   3.652  1.00 68.10           O
#HETATM 844  OAS DRG D   1       9.378  27.726   2.311  1.00 64.42           O
#HETATM 845  O   HOH E   1      -7.106  34.049  -8.970  1.00 32.64           O
#HETATM 846  O   HOH E   2       7.296  20.271  -6.207  1.00 18.21           O
#HETATM 847  O   HOH E   3      13.190   5.038  -5.234  1.00 43.56           O
#HETATM 848  O   HOH E   4       3.612  30.669 -10.212  1.00 40.03           O
#HETATM 849  O   HOH E   5       5.543  10.999  -4.567  1.00 65.86           O
#HETATM 850  O   HOH E   6       6.626  24.984 -10.828  1.00 36.05           O
#HETATM 851  O   HOH E   7      -2.028  31.075 -20.521  1.00 48.74           O
#HETATM 852  O   HOH E   8       4.407   7.633   0.000  0.50 55.26           O


_exptl_crystal_recrystallization_method 'Vapor diffusion'
_chemical_properties_physical    Moisture-sensitive,Heat-sensitive
