49
roGFP2 cro uncharged vacuum B3LYP opt result
C 174.5172894798 7.6233803874 42.290339378
C 176.3062873889 9.5580068502 44.786062909
C 172.7921330078 8.4779298068 44.7881147822
C 175.2835936329 6.2998081962 42.0464299858
H 174.7178018025 5.7664368316 41.2675944887
C 177.3541797348 10.2302056513 45.3306313318
C 176.7358192138 6.4370630577 41.5981603662
C 178.6879922743 10.4634871728 44.8174036474
O 175.1860233901 5.5868439174 43.2861341464
H 175.7577706031 4.8059482644 43.2365193086
C 179.134333367 10.014704336 43.5518719042
C 179.6005532898 11.1815531977 45.6171415032
C 180.4242808934 10.2701029304 43.1161942566
C 180.896100965 11.4411930059 45.1884096439
C 181.3140615375 10.9847375522 43.9323899489
C 172.8239322932 4.8318577128 45.9840062187
H 171.827847197 4.9192826156 46.41977054
H 172.8011083995 4.0840425828 45.1815685277
H 173.5283225023 4.49948383 46.7555946887
C 173.339744475 8.9959959342 40.6168925179
C 173.4986822622 10.0154209931 39.5023482061
H 172.8364480521 9.7378213488 38.6778068434
H 174.5233247051 10.1001428624 39.1280097187
H 173.1716087467 10.9943282518 39.8687562293
C 175.0231346451 8.3984693219 43.4861690759
N 174.5158508814 8.4649568674 41.1013492588
O 182.5681946486 11.2038726252 43.4479050979
C 174.9998810966 9.4439103603 45.4851766147
N 176.2288598254 8.890276713 43.5560556367
O 172.2421892196 8.660166212 41.0424356181
O 174.6099809415 9.8968316157 46.5471725133
C 172.3242220186 7.1745960576 45.4586917383
N 174.2242989854 8.6708179546 44.589512172
O 171.1912736101 7.1356035423 45.9236470205
H 173.4736240245 7.3522102767 42.4556958635
H 175.3808455342 8.9469378775 40.8928216375
H 183.0796825836 11.7074378409 44.1008406921
H 181.5830648242 11.997098795 45.8238060875
H 179.2820803412 11.5393028439 46.5930226393
H 180.7692686103 9.9276766495 42.1455645271
H 178.4446263958 9.4659220318 42.9216668279
H 177.1398261645 10.6551805512 46.3104360146
H 172.4573591855 9.286616432 45.4416618343
H 172.267427885 8.5799997557 43.8321614804
H 177.1708558303 5.4408968731 41.4431195058
H 176.8002322948 6.9642240727 40.6400694292
H 177.3257473262 6.974983631 42.3431668268
N 173.1981205655 6.1360099423 45.4680574845
H 174.0619423485 6.1993958668 44.9428453116


