adding gasteiger charges to peptide
Unable to assign MAP type to atom N
Sorry, there are no Gasteiger parameters available for atom receptor:A:HIS1090:NE2
sx:30 sy:25 sz:23
cx:14.927 cy:-0.767 cz:-30.388
start thread 0
start thread 1
start thread 2
start thread 3
start thread 4
start thread 5
start thread 6
start thread 7
start thread 8
start thread 9
start thread 10
start thread 11
start thread 12
start thread 13
one step finished!start thread 0
../lib/pdbqt/fdaapp_newFDA-approved View result2025-06-22 00:31:45 89
('\xe5\xbc\x80\xe5\xa7\x8b\xe8\xbf\x90\xe8\xa1\x8c\xe5\x91\xbd\xe4\xbb\xa4\xef\xbc\x9a', 'perl ../program/Perlscript_Vina_multithread_blind.pl ../dock_file/wuqian1019123@163.com/bd-screen/20250621152346/screen ../lib/pdbqt/fdaapp_new 100 null none 32.094 21.268 27.191 30 30 30 VTE-Q13085-F1-model_v4_ACACA.pdb wuqian1019123@163.com 1> ../dock_file/wuqian1019123@163.com/bd-screen/20250621152346/screen/log.txt 2>../dock_file/wuqian1019123@163.com/bd-screen/20250621152346/screen/error.txt &')
php ../php/sendResult_bd.php ../dock_file/wuqian1019123@163.com/bd-screen/20250621152228/screen VTE-Q12772-F1-model_v4_SREBF2.pdb wuqian1019123@163.com FDA-approved2025-06-05 20:02:26
2025-06-21 15:22:28
2025-06-06 12:29:07
2025-06-21 15:22:28
2025-06-06 20:43:17
2025-06-21 15:22:28
2025-06-06 20:44:49
2025-06-21 15:22:28
2025-06-06 20:46:48
2025-06-21 15:22:28
2025-06-06 20:48:51
2025-06-21 15:22:28
2025-06-06 20:48:02
2025-06-21 15:22:28
2025-06-06 20:50:01
2025-06-21 15:22:28
2025-06-07 13:53:16
2025-06-21 15:22:28
2025-06-07 14:56:03
2025-06-21 15:22:28
2025-06-07 14:56:03
2025-06-21 15:22:28
2025-06-07 14:57:01
2025-06-21 15:22:28
2025-06-07 14:56:03
2025-06-21 15:22:28
2025-06-07 14:56:03
2025-06-21 15:22:28
2025-06-09 22:10:36
2025-06-21 15:22:28
2025-06-09 22:11:53
2025-06-21 15:22:28
2025-06-09 22:13:32
2025-06-21 15:22:28
2025-06-09 22:15:09
2025-06-21 15:22:28
2025-06-09 22:16:24
2025-06-21 15:22:28
2025-06-09 22:18:07
2025-06-21 15:22:28
2025-06-09 22:20:49
2025-06-21 15:22:28
2025-06-09 22:22:14
2025-06-21 15:22:28
2025-06-09 22:23:26
2025-06-21 15:22:28
2025-06-09 22:30:28
2025-06-21 15:22:28
2025-06-09 22:41:15
2025-06-21 15:22:28
2025-06-11 09:48:47
2025-06-21 15:22:28
2025-06-11 09:50:19
2025-06-21 15:22:28
2025-06-11 09:51:36
2025-06-21 15:22:28
2025-06-11 09:53:06
2025-06-21 15:22:28
2025-06-11 09:55:36
2025-06-21 15:22:28
2025-06-11 09:56:46
2025-06-21 15:22:28
2025-06-11 09:58:01
2025-06-21 15:22:28
2025-06-11 09:59:13
2025-06-21 15:22:28
2025-06-11 10:00:19
2025-06-21 15:22:28
2025-06-11 10:01:49
2025-06-21 15:22:28
2025-06-11 10:02:57
2025-06-21 15:22:28
2025-06-11 10:05:34
2025-06-21 15:22:28
2025-06-11 10:06:51
2025-06-21 15:22:28
2025-06-11 10:08:15
2025-06-21 15:22:28
2025-06-11 10:15:18
2025-06-21 15:22:28
2025-06-11 10:25:09
2025-06-21 15:22:28
2025-06-11 10:27:00
2025-06-21 15:22:28
2025-06-11 10:28:27
2025-06-21 15:22:28
2025-06-11 10:30:42
2025-06-21 15:22:28
2025-06-11 10:32:59
2025-06-21 15:22:28
2025-06-11 10:36:01
2025-06-21 15:22:28
2025-06-11 10:38:35
2025-06-21 15:22:28
2025-06-11 10:40:44
2025-06-21 15:22:28
2025-06-11 19:42:32
2025-06-21 15:22:28
2025-06-11 22:51:06
2025-06-21 15:22:28
2025-06-11 22:52:23
2025-06-21 15:22:28
2025-06-12 09:28:20
2025-06-21 15:22:28
2025-06-12 09:30:53
2025-06-21 15:22:28
2025-06-12 09:32:16
2025-06-21 15:22:28
2025-06-12 09:33:24
2025-06-21 15:22:28
2025-06-12 09:35:58
2025-06-21 15:22:28
2025-06-13 09:09:06
2025-06-21 15:22:28
2025-06-13 09:09:32
2025-06-21 15:22:28
2025-06-13 09:10:02
2025-06-21 15:22:28
2025-06-13 09:10:35
2025-06-21 15:22:28
2025-06-13 09:15:23
2025-06-21 15:22:28
2025-06-14 13:46:58
2025-06-21 15:22:28
2025-06-14 13:48:07
2025-06-21 15:22:28
2025-06-14 13:50:28
2025-06-21 15:22:28
2025-06-14 13:52:03
2025-06-21 15:22:28
2025-06-14 13:53:45
2025-06-21 15:22:28
2025-06-14 13:55:55
2025-06-21 15:22:28
2025-06-14 13:57:07
2025-06-21 15:22:28
2025-06-14 14:00:35
2025-06-21 15:22:28
2025-06-14 14:01:42
2025-06-21 15:22:28
2025-06-14 14:02:49
2025-06-21 15:22:28
2025-06-14 16:51:52
2025-06-21 15:22:28
2025-06-14 16:53:04
2025-06-21 15:22:28
2025-06-14 16:57:22
2025-06-21 15:22:28
2025-06-14 17:00:42
2025-06-21 15:22:28
2025-06-14 17:05:24
2025-06-21 15:22:28
2025-06-14 17:08:12
2025-06-21 15:22:28
2025-06-14 17:09:11
2025-06-21 15:22:28
2025-06-14 17:10:51
2025-06-21 15:22:28
2025-06-14 17:13:27
2025-06-21 15:22:28
2025-06-14 17:15:48
2025-06-21 15:22:28
2025-06-14 17:16:58
2025-06-21 15:22:28
2025-06-14 17:22:02
2025-06-21 15:22:28
2025-06-14 17:24:30
2025-06-21 15:22:28
2025-06-14 17:24:06
2025-06-21 15:22:28
2025-06-14 17:25:30
2025-06-21 15:22:28
2025-06-14 17:26:05
2025-06-21 15:22:28
2025-06-16 10:53:41
2025-06-21 15:22:28
2025-06-16 10:55:54
2025-06-21 15:22:28
2025-06-16 10:57:30
2025-06-21 15:22:28
2025-06-16 10:59:03
2025-06-21 15:22:28
2025-06-16 11:01:40
2025-06-21 15:22:28
2025-06-16 11:03:13
2025-06-21 15:22:28
2025-06-16 11:04:47
2025-06-21 15:22:28
2025-06-16 11:06:55
2025-06-21 15:22:28
2025-06-16 11:08:15
2025-06-21 15:22:28
2025-06-16 12:15:57
2025-06-21 15:22:28
2025-06-16 12:17:27
2025-06-21 15:22:28
2025-06-16 12:17:27
2025-06-21 15:22:28
2025-06-16 12:17:27
2025-06-21 15:22:28
2025-06-16 12:18:31
2025-06-21 15:22:28
2025-06-16 12:21:30
2025-06-21 15:22:28
2025-06-16 12:20:28
2025-06-21 15:22:28
2025-06-16 14:11:56
2025-06-21 15:22:28
2025-06-16 14:13:18
2025-06-21 15:22:28
2025-06-17 09:15:08
2025-06-21 15:22:28
2025-06-17 09:16:14
2025-06-21 15:22:28
2025-06-17 09:17:25
2025-06-21 15:22:28
2025-06-17 09:18:42
2025-06-21 15:22:28
2025-06-21 14:59:45
2025-06-21 15:22:28
2025-06-21 15:01:43
2025-06-21 15:22:28
2025-06-21 15:02:45
2025-06-21 15:22:28
2025-06-21 15:21:43
2025-06-21 15:22:28
2025-06-21 15:22:28
2025-06-21 15:22:28
2025-06-21 15:23:46
2025-06-21 15:22:28
2025-06-21 15:25:06
2025-06-21 15:22:28
2025-06-21 15:26:03
2025-06-21 15:22:28
2025-06-21 15:36:39
2025-06-21 15:22:28
2025-06-21 15:22:28
update status in workRecord success
邮件发送成功