File: tz2.dat.save

package info (click to toggle)
cpptraj 5.1.0%2Bdfsg-5
  • links: PTS, VCS
  • area: main
  • in suites: forky, sid
  • size: 139,188 kB
  • sloc: cpp: 145,622; ansic: 34,635; sh: 11,365; f90: 971; makefile: 770; awk: 242
file content (178 lines) | stat: -rw-r--r-- 12,585 bytes parent folder | download | duplicates (2)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
1	 Warning: Unusual bond length 5:SER_1@CA to 12:SER_1@C (2.59)
1	 Warning: Unusual bond length 12:SER_1@C to 13:SER_1@O (2.33)
2	 Warning: Atoms 8:SER_1@HB2 and 5072:WAT_1631@O are close (0.72)
2	 Warning: Atoms 476:WAT_99@O and 2392:WAT_737@H2 are close (0.49)
2	 Warning: Atoms 633:WAT_151@H1 and 3044:WAT_955@O are close (0.77)
2	 Warning: Atoms 633:WAT_151@H1 and 3046:WAT_955@H2 are close (0.70)
2	 Warning: Atoms 3504:WAT_1108@H1 and 5333:WAT_1718@O are close (0.79)
2	 Warning: Atoms 3504:WAT_1108@H1 and 5335:WAT_1718@H2 are close (0.64)
2	 Warning: Atoms 4594:WAT_1471@H2 and 5154:WAT_1658@H1 are close (0.36)
2	 Warning: Unusual bond length 5:SER_1@CA to 12:SER_1@C (2.60)
2	 Warning: Unusual bond length 12:SER_1@C to 13:SER_1@O (2.34)
3	 Warning: Atoms 346:WAT_55@H2 and 2683:WAT_834@H2 are close (0.67)
3	 Warning: Atoms 360:WAT_60@H1 and 5002:WAT_1607@H2 are close (0.59)
3	 Warning: Atoms 418:WAT_79@H2 and 1234:WAT_351@H2 are close (0.57)
3	 Warning: Atoms 437:WAT_86@O and 3118:WAT_979@H2 are close (0.79)
3	 Warning: Atoms 438:WAT_86@H1 and 3118:WAT_979@H2 are close (0.78)
3	 Warning: Atoms 477:WAT_99@H1 and 4935:WAT_1585@H1 are close (0.34)
3	 Warning: Atoms 871:WAT_230@H2 and 2365:WAT_728@H2 are close (0.61)
3	 Warning: Atoms 1172:WAT_331@O and 3145:WAT_988@H2 are close (0.74)
3	 Warning: Atoms 2352:WAT_724@H1 and 3505:WAT_1108@H2 are close (0.72)
3	 Warning: Atoms 3433:WAT_1084@H2 and 4005:WAT_1275@H1 are close (0.66)
3	 Warning: Atoms 3537:WAT_1119@H1 and 4044:WAT_1288@H1 are close (0.75)
3	 Warning: Atoms 3717:WAT_1179@H1 and 3729:WAT_1183@H1 are close (0.55)
3	 Warning: Atoms 3899:WAT_1240@O and 5482:WAT_1767@H2 are close (0.71)
3	 Warning: Atoms 4386:WAT_1402@H1 and 5281:WAT_1700@H2 are close (0.71)
3	 Warning: Atoms 4387:WAT_1402@H2 and 5279:WAT_1700@O are close (0.75)
3	 Warning: Atoms 5536:WAT_1785@H2 and 5733:WAT_1851@H1 are close (0.34)
3	 Warning: Unusual bond length 5:SER_1@CA to 12:SER_1@C (2.60)
3	 Warning: Unusual bond length 12:SER_1@C to 13:SER_1@O (2.26)
4	 Warning: Atoms 8:SER_1@HB2 and 5072:WAT_1631@O are close (0.68)
4	 Warning: Atoms 63:TRP_4@HE1 and 4986:WAT_1602@H1 are close (0.52)
4	 Warning: Atoms 99:ASN_6@OD1 and 4436:WAT_1419@O are close (0.12)
4	 Warning: Atoms 375:WAT_65@H1 and 3524:WAT_1115@O are close (0.63)
4	 Warning: Atoms 813:WAT_211@H1 and 2709:WAT_843@H1 are close (0.37)
4	 Warning: Atoms 1715:WAT_512@O and 4954:WAT_1591@H2 are close (0.21)
4	 Warning: Atoms 1716:WAT_512@H1 and 4952:WAT_1591@O are close (0.51)
4	 Warning: Atoms 1871:WAT_564@O and 2345:WAT_722@O are close (0.58)
4	 Warning: Atoms 2244:WAT_688@H1 and 4453:WAT_1424@H2 are close (0.77)
4	 Warning: Atoms 2622:WAT_814@H1 and 4026:WAT_1282@H1 are close (0.63)
4	 Warning: Atoms 3167:WAT_996@O and 3304:WAT_1041@H2 are close (0.44)
4	 Warning: Atoms 3168:WAT_996@H1 and 3302:WAT_1041@O are close (0.46)
4	 Warning: Atoms 3273:WAT_1031@H1 and 5391:WAT_1737@H1 are close (0.56)
4	 Warning: Atoms 3410:WAT_1077@O and 4394:WAT_1405@O are close (0.57)
4	 Warning: Atoms 3411:WAT_1077@H1 and 4394:WAT_1405@O are close (0.74)
4	 Warning: Atoms 3412:WAT_1077@H2 and 4395:WAT_1405@H1 are close (0.25)
4	 Warning: Atoms 3431:WAT_1084@O and 4017:WAT_1279@H1 are close (0.49)
4	 Warning: Atoms 3433:WAT_1084@H2 and 4017:WAT_1279@H1 are close (0.69)
4	 Warning: Atoms 3718:WAT_1179@H2 and 3728:WAT_1183@O are close (0.52)
4	 Warning: Atoms 3718:WAT_1179@H2 and 3729:WAT_1183@H1 are close (0.49)
4	 Warning: Atoms 4594:WAT_1471@H2 and 5091:WAT_1637@H1 are close (0.56)
4	 Warning: Atoms 4709:WAT_1510@O and 4721:WAT_1514@O are close (0.76)
4	 Warning: Unusual bond length 5:SER_1@CA to 12:SER_1@C (2.68)
5	 Warning: Atoms 6:SER_1@HA and 4896:WAT_1572@H1 are close (0.72)
5	 Warning: Atoms 8:SER_1@HB2 and 5072:WAT_1631@O are close (0.75)
5	 Warning: Atoms 650:WAT_157@O and 4386:WAT_1402@H1 are close (0.62)
5	 Warning: Atoms 735:WAT_185@H1 and 1409:WAT_410@O are close (0.65)
5	 Warning: Atoms 735:WAT_185@H1 and 1410:WAT_410@H1 are close (0.64)
5	 Warning: Atoms 974:WAT_265@O and 1596:WAT_472@H1 are close (0.47)
5	 Warning: Atoms 1475:WAT_432@O and 5415:WAT_1745@H1 are close (0.64)
5	 Warning: Atoms 1873:WAT_564@H2 and 4710:WAT_1510@H1 are close (0.60)
5	 Warning: Atoms 2342:WAT_721@O and 3728:WAT_1183@O are close (0.45)
5	 Warning: Atoms 2343:WAT_721@H1 and 3729:WAT_1183@H1 are close (0.63)
5	 Warning: Atoms 2347:WAT_722@H2 and 4736:WAT_1519@O are close (0.15)
5	 Warning: Atoms 2789:WAT_870@O and 5489:WAT_1770@O are close (0.69)
5	 Warning: Atoms 2789:WAT_870@O and 5491:WAT_1770@H2 are close (0.55)
5	 Warning: Atoms 2791:WAT_870@H2 and 5491:WAT_1770@H2 are close (0.43)
5	 Warning: Atoms 3411:WAT_1077@H1 and 3908:WAT_1243@O are close (0.65)
5	 Warning: Atoms 3411:WAT_1077@H1 and 3909:WAT_1243@H1 are close (0.68)
5	 Warning: Atoms 3600:WAT_1140@H1 and 4215:WAT_1345@H1 are close (0.71)
5	 Warning: Atoms 3836:WAT_1219@O and 4451:WAT_1424@O are close (0.70)
5	 Warning: Atoms 4006:WAT_1275@H2 and 4063:WAT_1294@H2 are close (0.64)
5	 Warning: Atoms 4847:WAT_1556@O and 5312:WAT_1711@O are close (0.66)
5	 Warning: Atoms 4847:WAT_1556@O and 5314:WAT_1711@H2 are close (0.69)
5	 Warning: Unusual bond length 5:SER_1@CA to 12:SER_1@C (2.57)
5	 Warning: Unusual bond length 7:SER_1@CB to 9:SER_1@HB3 (2.10)
6	 Warning: Atoms 92:ASN_6@H and 2710:WAT_843@H2 are close (0.50)
6	 Warning: Atoms 888:WAT_236@H1 and 1969:WAT_596@H2 are close (0.69)
6	 Warning: Atoms 1232:WAT_351@O and 5105:WAT_1642@O are close (0.72)
6	 Warning: Atoms 1232:WAT_351@O and 5106:WAT_1642@H1 are close (0.62)
6	 Warning: Atoms 1233:WAT_351@H1 and 5105:WAT_1642@O are close (0.71)
6	 Warning: Atoms 1233:WAT_351@H1 and 5107:WAT_1642@H2 are close (0.51)
6	 Warning: Atoms 2299:WAT_706@H2 and 5019:WAT_1613@H1 are close (0.77)
6	 Warning: Atoms 2390:WAT_737@O and 4936:WAT_1585@H2 are close (0.51)
6	 Warning: Atoms 2391:WAT_737@H1 and 4934:WAT_1585@O are close (0.71)
6	 Warning: Atoms 2392:WAT_737@H2 and 4936:WAT_1585@H2 are close (0.46)
6	 Warning: Atoms 3072:WAT_964@H1 and 3343:WAT_1054@H2 are close (0.60)
6	 Warning: Atoms 3362:WAT_1061@O and 5200:WAT_1673@H2 are close (0.60)
6	 Warning: Atoms 3363:WAT_1061@H1 and 5200:WAT_1673@H2 are close (0.69)
6	 Warning: Atoms 3818:WAT_1213@O and 4738:WAT_1519@H2 are close (0.60)
6	 Warning: Atoms 3819:WAT_1213@H1 and 4738:WAT_1519@H2 are close (0.67)
6	 Warning: Atoms 3841:WAT_1220@H2 and 4375:WAT_1398@H2 are close (0.76)
6	 Warning: Atoms 4593:WAT_1471@H1 and 5154:WAT_1658@H1 are close (0.59)
6	 Warning: Atoms 4710:WAT_1510@H1 and 4723:WAT_1514@H2 are close (0.74)
6	 Warning: Unusual bond length 5:SER_1@CA to 12:SER_1@C (2.53)
7	 Warning: Atoms 267:WAT_29@H1 and 1772:WAT_531@O are close (0.73)
7	 Warning: Atoms 588:WAT_136@H1 and 2456:WAT_759@O are close (0.42)
7	 Warning: Atoms 588:WAT_136@H1 and 2457:WAT_759@H1 are close (0.71)
7	 Warning: Atoms 792:WAT_204@H1 and 3779:WAT_1200@O are close (0.64)
7	 Warning: Atoms 1385:WAT_402@O and 5429:WAT_1750@O are close (0.52)
7	 Warning: Atoms 1387:WAT_402@H2 and 5431:WAT_1750@H2 are close (0.57)
7	 Warning: Atoms 1905:WAT_575@H1 and 4326:WAT_1382@H1 are close (0.61)
7	 Warning: Atoms 1910:WAT_577@O and 2444:WAT_755@O are close (0.78)
7	 Warning: Atoms 1957:WAT_592@H2 and 5770:WAT_1863@H2 are close (0.57)
7	 Warning: Atoms 2551:WAT_790@H2 and 3503:WAT_1108@O are close (0.42)
7	 Warning: Atoms 2551:WAT_790@H2 and 3505:WAT_1108@H2 are close (0.57)
7	 Warning: Atoms 3740:WAT_1187@O and 4852:WAT_1557@H2 are close (0.76)
7	 Warning: Atoms 3962:WAT_1261@O and 4245:WAT_1355@H1 are close (0.57)
7	 Warning: Atoms 3963:WAT_1261@H1 and 4244:WAT_1355@O are close (0.80)
7	 Warning: Atoms 4306:WAT_1375@H2 and 4750:WAT_1523@H2 are close (0.62)
7	 Warning: Atoms 4403:WAT_1408@O and 4847:WAT_1556@O are close (0.71)
7	 Warning: Atoms 4403:WAT_1408@O and 4848:WAT_1556@H1 are close (0.32)
7	 Warning: Atoms 4404:WAT_1408@H1 and 4847:WAT_1556@O are close (0.69)
7	 Warning: Atoms 5516:WAT_1779@O and 5545:WAT_1788@H2 are close (0.63)
7	 Warning: Atoms 5518:WAT_1779@H2 and 5545:WAT_1788@H2 are close (0.69)
7	 Warning: Unusual bond length 5:SER_1@CA to 12:SER_1@C (2.54)
7	 Warning: Unusual bond length 7:SER_1@CB to 9:SER_1@HB3 (2.09)
8	 Warning: Atoms 633:WAT_151@H1 and 5218:WAT_1679@H2 are close (0.41)
8	 Warning: Atoms 771:WAT_197@H1 and 5387:WAT_1736@O are close (0.74)
8	 Warning: Atoms 771:WAT_197@H1 and 5388:WAT_1736@H1 are close (0.79)
8	 Warning: Atoms 974:WAT_265@O and 3448:WAT_1089@H2 are close (0.48)
8	 Warning: Atoms 1233:WAT_351@H1 and 5105:WAT_1642@O are close (0.74)
8	 Warning: Atoms 1262:WAT_361@O and 1905:WAT_575@H1 are close (0.45)
8	 Warning: Atoms 1264:WAT_361@H2 and 1905:WAT_575@H1 are close (0.67)
8	 Warning: Atoms 1385:WAT_402@O and 4075:WAT_1298@H2 are close (0.59)
8	 Warning: Atoms 1387:WAT_402@H2 and 4073:WAT_1298@O are close (0.48)
8	 Warning: Atoms 1387:WAT_402@H2 and 4075:WAT_1298@H2 are close (0.61)
8	 Warning: Atoms 1404:WAT_408@H1 and 1515:WAT_445@H1 are close (0.68)
8	 Warning: Atoms 1501:WAT_440@H2 and 3837:WAT_1219@H1 are close (0.43)
8	 Warning: Atoms 2245:WAT_688@H2 and 4619:WAT_1480@O are close (0.54)
8	 Warning: Atoms 2350:WAT_723@H2 and 5131:WAT_1650@H2 are close (0.80)
8	 Warning: Atoms 3475:WAT_1098@H2 and 4063:WAT_1294@H2 are close (0.67)
8	 Warning: Atoms 3536:WAT_1119@O and 4580:WAT_1467@O are close (0.65)
8	 Warning: Atoms 3537:WAT_1119@H1 and 4582:WAT_1467@H2 are close (0.31)
8	 Warning: Atoms 3538:WAT_1119@H2 and 4580:WAT_1467@O are close (0.77)
8	 Warning: Atoms 3538:WAT_1119@H2 and 4581:WAT_1467@H1 are close (0.44)
8	 Warning: Atoms 3717:WAT_1179@H1 and 4701:WAT_1507@H1 are close (0.52)
8	 Warning: Atoms 4114:WAT_1311@H2 and 4246:WAT_1355@H2 are close (0.79)
8	 Warning: Atoms 4543:WAT_1454@H2 and 5226:WAT_1682@H1 are close (0.76)
8	 Warning: Unusual bond length 12:SER_1@C to 13:SER_1@O (2.39)
9	 Warning: Atoms 770:WAT_197@O and 5388:WAT_1736@H1 are close (0.64)
9	 Warning: Atoms 771:WAT_197@H1 and 5387:WAT_1736@O are close (0.33)
9	 Warning: Atoms 1233:WAT_351@H1 and 4634:WAT_1485@O are close (0.62)
9	 Warning: Atoms 1385:WAT_402@O and 4075:WAT_1298@H2 are close (0.17)
9	 Warning: Atoms 1673:WAT_498@O and 2426:WAT_749@O are close (0.61)
9	 Warning: Atoms 1943:WAT_588@O and 2243:WAT_688@O are close (0.73)
9	 Warning: Atoms 1943:WAT_588@O and 2245:WAT_688@H2 are close (0.56)
9	 Warning: Atoms 2544:WAT_788@H1 and 4619:WAT_1480@O are close (0.78)
9	 Warning: Atoms 2544:WAT_788@H1 and 4620:WAT_1480@H1 are close (0.75)
9	 Warning: Atoms 3360:WAT_1060@H1 and 5776:WAT_1865@H2 are close (0.71)
9	 Warning: Atoms 4010:WAT_1277@O and 5795:WAT_1872@O are close (0.66)
9	 Warning: Atoms 4011:WAT_1277@H1 and 5796:WAT_1872@H1 are close (0.31)
9	 Warning: Atoms 4113:WAT_1311@H1 and 4817:WAT_1546@O are close (0.71)
9	 Warning: Atoms 4113:WAT_1311@H1 and 4818:WAT_1546@H1 are close (0.57)
9	 Warning: Atoms 4542:WAT_1454@H1 and 4580:WAT_1467@O are close (0.45)
9	 Warning: Atoms 4542:WAT_1454@H1 and 4581:WAT_1467@H1 are close (0.78)
9	 Warning: Atoms 5217:WAT_1679@H1 and 5280:WAT_1700@H1 are close (0.64)
9	 Warning: Atoms 5218:WAT_1679@H2 and 5279:WAT_1700@O are close (0.73)
9	 Warning: Unusual bond length 12:SER_1@C to 13:SER_1@O (2.27)
10	 Warning: Atoms 240:WAT_20@H1 and 3545:WAT_1122@O are close (0.77)
10	 Warning: Atoms 240:WAT_20@H1 and 3547:WAT_1122@H2 are close (0.79)
10	 Warning: Atoms 313:WAT_44@H2 and 1014:WAT_278@H1 are close (0.27)
10	 Warning: Atoms 547:WAT_122@H2 and 3405:WAT_1075@H1 are close (0.34)
10	 Warning: Atoms 907:WAT_242@H2 and 1384:WAT_401@H2 are close (0.50)
10	 Warning: Atoms 1234:WAT_351@H2 and 4635:WAT_1485@H1 are close (0.54)
10	 Warning: Atoms 1293:WAT_371@H1 and 4448:WAT_1423@O are close (0.75)
10	 Warning: Atoms 1806:WAT_542@H1 and 3338:WAT_1053@O are close (0.72)
10	 Warning: Atoms 1806:WAT_542@H1 and 3340:WAT_1053@H2 are close (0.75)
10	 Warning: Atoms 2343:WAT_721@H1 and 3108:WAT_976@H1 are close (0.63)
10	 Warning: Atoms 2710:WAT_843@H2 and 4936:WAT_1585@H2 are close (0.56)
10	 Warning: Atoms 2884:WAT_901@H2 and 4984:WAT_1601@H2 are close (0.79)
10	 Warning: Atoms 3103:WAT_974@H2 and 5312:WAT_1711@O are close (0.75)
10	 Warning: Atoms 3103:WAT_974@H2 and 5314:WAT_1711@H2 are close (0.50)
10	 Warning: Atoms 3410:WAT_1077@O and 5290:WAT_1703@H2 are close (0.78)
10	 Warning: Atoms 3412:WAT_1077@H2 and 5290:WAT_1703@H2 are close (0.51)
10	 Warning: Atoms 3983:WAT_1268@O and 5190:WAT_1670@H1 are close (0.66)
10	 Warning: Atoms 3985:WAT_1268@H2 and 5189:WAT_1670@O are close (0.76)
10	 Warning: Atoms 3985:WAT_1268@H2 and 5190:WAT_1670@H1 are close (0.75)
10	 Warning: Unusual bond length 12:SER_1@C to 13:SER_1@O (2.24)