/
heme.lib
1838 lines (1838 loc) · 40.3 KB
/
heme.lib
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!!index array str
"HB1"
"PRP"
"PRN"
"HIO"
"MTO"
"HDD"
"HB2"
"GUO"
!entry.HB1.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg
"CB" "CT" 0 1 131072 1 6 0.148000
"CG" "CC" 0 1 131072 2 6 -0.045900
"ND1" "NA" 0 1 131072 3 7 -0.136500
"CD2" "CV" 0 1 131072 4 6 -0.266600
"CE1" "CR" 0 1 131072 5 6 -0.031100
"NE2" "N7" 0 1 131072 6 7 -0.028100
"HB3" "HC" 0 1 131072 7 1 0.002300
"HB2" "HC" 0 1 131072 8 1 0.002300
"HD2" "H4" 0 1 131072 9 1 0.215600
"HE1" "H5" 0 1 131072 10 1 0.162600
"HD1" "H" 0 1 131072 11 1 0.327200
"CB1" "2C" 0 1 131072 12 6 0.150900
"CG1" "2C" 0 1 131072 13 6 -0.150700
"SD" "S1" 0 1 131072 14 16 -0.152000
"CE" "CT" 0 1 131072 15 6 -0.237000
"HB1" "HC" 0 1 131072 16 1 -0.002700
"HB4" "HC" 0 1 131072 17 1 -0.002700
"HG3" "H1" 0 1 131072 18 1 0.110600
"HG2" "H1" 0 1 131072 19 1 0.110600
"HE4" "H1" 0 1 131072 20 1 0.128800
"HE2" "H1" 0 1 131072 21 1 0.128800
"HE3" "H1" 0 1 131072 22 1 0.128800
"CAB" "CT" 0 1 131072 23 6 0.122700
"CAC" "CY" 0 1 131072 24 6 -0.111300
"NA" "N0" 0 1 131072 25 7 0.066900
"CBB" "CT" 0 1 131072 26 6 -0.220200
"CBC" "CX" 0 1 131072 27 6 -0.319100
"NB" "N9" 0 1 131072 28 7 1.000000E-04
"ND" "N9" 0 1 131072 29 7 0.081000
"CHA" "CD" 0 1 131072 30 6 -0.187800
"CHB" "CD" 0 1 131072 31 6 -0.100900
"CHC" "CD" 0 1 131072 32 6 0.070800
"CHD" "CD" 0 1 131072 33 6 -0.113100
"CMA" "CT" 0 1 131072 34 6 -0.249800
"CMB" "CT" 0 1 131072 35 6 -0.169700
"CMC" "CT" 0 1 131072 36 6 -0.401900
"CMD" "CT" 0 1 131072 37 6 -0.323100
"C1A" "CC" 0 1 131072 38 6 -0.048700
"C1B" "CC" 0 1 131072 39 6 -0.090000
"C1C" "CC" 0 1 131072 40 6 -0.136300
"C1D" "CC" 0 1 131072 41 6 -0.039000
"C2A" "CB" 0 1 131072 42 6 -0.072900
"C2B" "CB" 0 1 131072 43 6 0.059400
"C2C" "CB" 0 1 131072 44 6 0.184000
"C2D" "CB" 0 1 131072 45 6 0.128400
"C3A" "CB" 0 1 131072 46 6 0.065900
"C3B" "CB" 0 1 131072 47 6 -0.080200
"C3C" "CB" 0 1 131072 48 6 -0.030400
"C3D" "CB" 0 1 131072 49 6 -0.061400
"C4A" "CC" 0 1 131072 50 6 -0.032100
"C4B" "CC" 0 1 131072 51 6 -0.091600
"C4C" "CC" 0 1 131072 52 6 0.036100
"C4D" "CC" 0 1 131072 53 6 -0.141500
"NC" "N0" 0 1 131072 54 7 -0.111600
"HAB1" "HC" 0 1 131072 55 1 0.023900
"HAB2" "HC" 0 1 131072 56 1 0.023900
"HAC" "HC" 0 1 131072 57 1 0.129600
"HBB1" "HC" 0 1 131072 58 1 0.066900
"HBB2" "HC" 0 1 131072 59 1 0.066900
"HBB3" "HC" 0 1 131072 60 1 0.066900
"HBC1" "HC" 0 1 131072 61 1 0.153200
"HBC2" "HC" 0 1 131072 62 1 0.153200
"HHA" "HC" 0 1 131072 63 1 0.232000
"HHB" "HC" 0 1 131072 64 1 0.140500
"HHC" "HC" 0 1 131072 65 1 0.071100
"HHD" "HC" 0 1 131072 66 1 0.137000
"HMA1" "HC" 0 1 131072 67 1 0.097500
"HMA2" "HC" 0 1 131072 68 1 0.097500
"HMA3" "HC" 0 1 131072 69 1 0.097500
"HMB1" "HC" 0 1 131072 70 1 0.068500
"HMB2" "HC" 0 1 131072 71 1 0.068500
"HMB3" "HC" 0 1 131072 72 1 0.068500
"HMC1" "HC" 0 1 131072 73 1 0.134900
"HMC2" "HC" 0 1 131072 74 1 0.134900
"HMC3" "HC" 0 1 131072 75 1 0.134900
"HMD1" "HC" 0 1 131072 76 1 0.115000
"HMD2" "HC" 0 1 131072 77 1 0.115000
"HMD3" "HC" 0 1 131072 78 1 0.115000
"FE" "F1" 0 1 131072 79 26 0.241300
!entry.HB1.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg
"CB" "CT" 0 -1 0.0
"CG" "CC" 0 -1 0.0
"ND1" "NA" 0 -1 0.0
"CD2" "CV" 0 -1 0.0
"CE1" "CR" 0 -1 0.0
"NE2" "N7" 0 -1 0.0
"HB3" "HC" 0 -1 0.0
"HB2" "HC" 0 -1 0.0
"HD2" "H4" 0 -1 0.0
"HE1" "H5" 0 -1 0.0
"HD1" "H" 0 -1 0.0
"CB1" "2C" 0 -1 0.0
"CG1" "2C" 0 -1 0.0
"SD" "S1" 0 -1 0.0
"CE" "CT" 0 -1 0.0
"HB1" "HC" 0 -1 0.0
"HB4" "HC" 0 -1 0.0
"HG3" "H1" 0 -1 0.0
"HG2" "H1" 0 -1 0.0
"HE4" "H1" 0 -1 0.0
"HE2" "H1" 0 -1 0.0
"HE3" "H1" 0 -1 0.0
"CAB" "CT" 0 -1 0.0
"CAC" "CY" 0 -1 0.0
"NA" "N0" 0 -1 0.0
"CBB" "CT" 0 -1 0.0
"CBC" "CX" 0 -1 0.0
"NB" "N9" 0 -1 0.0
"ND" "N9" 0 -1 0.0
"CHA" "CD" 0 -1 0.0
"CHB" "CD" 0 -1 0.0
"CHC" "CD" 0 -1 0.0
"CHD" "CD" 0 -1 0.0
"CMA" "CT" 0 -1 0.0
"CMB" "CT" 0 -1 0.0
"CMC" "CT" 0 -1 0.0
"CMD" "CT" 0 -1 0.0
"C1A" "CC" 0 -1 0.0
"C1B" "CC" 0 -1 0.0
"C1C" "CC" 0 -1 0.0
"C1D" "CC" 0 -1 0.0
"C2A" "CB" 0 -1 0.0
"C2B" "CB" 0 -1 0.0
"C2C" "CB" 0 -1 0.0
"C2D" "CB" 0 -1 0.0
"C3A" "CB" 0 -1 0.0
"C3B" "CB" 0 -1 0.0
"C3C" "CB" 0 -1 0.0
"C3D" "CB" 0 -1 0.0
"C4A" "CC" 0 -1 0.0
"C4B" "CC" 0 -1 0.0
"C4C" "CC" 0 -1 0.0
"C4D" "CC" 0 -1 0.0
"NC" "N0" 0 -1 0.0
"HAB1" "HC" 0 -1 0.0
"HAB2" "HC" 0 -1 0.0
"HAC" "HC" 0 -1 0.0
"HBB1" "HC" 0 -1 0.0
"HBB2" "HC" 0 -1 0.0
"HBB3" "HC" 0 -1 0.0
"HBC1" "HC" 0 -1 0.0
"HBC2" "HC" 0 -1 0.0
"HHA" "HC" 0 -1 0.0
"HHB" "HC" 0 -1 0.0
"HHC" "HC" 0 -1 0.0
"HHD" "HC" 0 -1 0.0
"HMA1" "HC" 0 -1 0.0
"HMA2" "HC" 0 -1 0.0
"HMA3" "HC" 0 -1 0.0
"HMB1" "HC" 0 -1 0.0
"HMB2" "HC" 0 -1 0.0
"HMB3" "HC" 0 -1 0.0
"HMC1" "HC" 0 -1 0.0
"HMC2" "HC" 0 -1 0.0
"HMC3" "HC" 0 -1 0.0
"HMD1" "HC" 0 -1 0.0
"HMD2" "HC" 0 -1 0.0
"HMD3" "HC" 0 -1 0.0
"FE" "F1" 0 -1 0.0
!entry.HB1.unit.boundbox array dbl
-1.000000
0.0
0.0
0.0
0.0
!entry.HB1.unit.childsequence single int
2
!entry.HB1.unit.connect array int
0
0
!entry.HB1.unit.connectivity table int atom1x int atom2x int flags
6 79 1
5 6 1
5 10 1
4 6 1
4 9 1
3 5 1
3 11 1
2 3 1
2 4 1
1 2 1
1 7 1
1 8 1
15 20 1
15 21 1
15 22 1
14 15 1
14 79 1
13 14 1
13 18 1
13 19 1
12 13 1
12 16 1
12 17 1
54 79 1
52 54 1
49 53 1
48 52 1
47 51 1
46 50 1
45 49 1
44 48 1
43 47 1
42 46 1
41 45 1
40 44 1
40 54 1
39 43 1
38 42 1
37 45 1
37 76 1
37 77 1
37 78 1
36 44 1
36 73 1
36 74 1
36 75 1
35 43 1
35 70 1
35 71 1
35 72 1
34 46 1
34 67 1
34 68 1
34 69 1
33 41 1
33 52 1
33 66 1
32 40 1
32 51 1
32 65 1
31 39 1
31 50 1
31 64 1
30 38 1
30 53 1
30 63 1
29 41 1
29 53 1
29 79 1
28 39 1
28 51 1
28 79 1
27 61 1
27 62 1
26 58 1
26 59 1
26 60 1
25 38 1
25 50 1
25 79 1
24 27 1
24 48 1
24 57 1
23 26 1
23 47 1
23 55 1
23 56 1
!entry.HB1.unit.hierarchy table str abovetype int abovex str belowtype int belowx
"U" 0 "R" 1
"R" 1 "A" 1
"R" 1 "A" 2
"R" 1 "A" 3
"R" 1 "A" 4
"R" 1 "A" 5
"R" 1 "A" 6
"R" 1 "A" 7
"R" 1 "A" 8
"R" 1 "A" 9
"R" 1 "A" 10
"R" 1 "A" 11
"R" 1 "A" 12
"R" 1 "A" 13
"R" 1 "A" 14
"R" 1 "A" 15
"R" 1 "A" 16
"R" 1 "A" 17
"R" 1 "A" 18
"R" 1 "A" 19
"R" 1 "A" 20
"R" 1 "A" 21
"R" 1 "A" 22
"R" 1 "A" 23
"R" 1 "A" 24
"R" 1 "A" 25
"R" 1 "A" 26
"R" 1 "A" 27
"R" 1 "A" 28
"R" 1 "A" 29
"R" 1 "A" 30
"R" 1 "A" 31
"R" 1 "A" 32
"R" 1 "A" 33
"R" 1 "A" 34
"R" 1 "A" 35
"R" 1 "A" 36
"R" 1 "A" 37
"R" 1 "A" 38
"R" 1 "A" 39
"R" 1 "A" 40
"R" 1 "A" 41
"R" 1 "A" 42
"R" 1 "A" 43
"R" 1 "A" 44
"R" 1 "A" 45
"R" 1 "A" 46
"R" 1 "A" 47
"R" 1 "A" 48
"R" 1 "A" 49
"R" 1 "A" 50
"R" 1 "A" 51
"R" 1 "A" 52
"R" 1 "A" 53
"R" 1 "A" 54
"R" 1 "A" 55
"R" 1 "A" 56
"R" 1 "A" 57
"R" 1 "A" 58
"R" 1 "A" 59
"R" 1 "A" 60
"R" 1 "A" 61
"R" 1 "A" 62
"R" 1 "A" 63
"R" 1 "A" 64
"R" 1 "A" 65
"R" 1 "A" 66
"R" 1 "A" 67
"R" 1 "A" 68
"R" 1 "A" 69
"R" 1 "A" 70
"R" 1 "A" 71
"R" 1 "A" 72
"R" 1 "A" 73
"R" 1 "A" 74
"R" 1 "A" 75
"R" 1 "A" 76
"R" 1 "A" 77
"R" 1 "A" 78
"R" 1 "A" 79
!entry.HB1.unit.name single str
"HB1"
!entry.HB1.unit.positions table dbl x dbl y dbl z
135.506000 137.260000 104.568000
136.976000 137.436000 104.379000
137.524000 137.866000 103.191000
138.013000 137.218000 105.216000
138.836000 137.917000 103.309000
139.157000 137.524000 104.526000
135.273000 137.284000 105.632000
134.981000 138.111000 104.135000
137.843000 136.889000 106.156000
139.418000 137.906000 102.484000
136.925000 138.084000 102.408000
145.895000 137.522000 107.613000
144.613000 137.267000 106.871000
143.296000 138.280000 107.536000
143.936000 139.915000 107.253000
145.848000 137.040000 108.589000
145.967000 138.582000 107.855000
144.343000 136.215000 106.963000
144.752000 137.500000 105.815000
143.222000 140.653000 107.617000
144.881000 140.032000 107.783000
144.098000 140.063000 106.185000
143.488000 140.509000 101.976000
143.035000 132.948000 104.094000
139.977000 139.092000 107.292000
143.709000 141.893000 101.373000
143.463000 132.240000 103.041000
141.538000 139.204000 104.884000
140.316000 136.242000 107.383000
139.141000 137.600000 109.032000
140.425000 141.090000 105.960000
142.878000 137.878000 103.337000
141.300000 134.334000 106.213000
138.660000 142.504000 108.075000
141.719000 142.767000 103.789000
144.155000 135.294000 102.187000
140.033000 132.682000 108.493000
139.277000 138.844000 108.438000
141.228000 140.528000 104.979000
142.662000 136.613000 103.873000
140.562000 134.906000 107.237000
138.660000 140.069000 108.919000
141.881000 141.284000 103.914000
143.226000 135.389000 103.350000
139.971000 134.166000 108.338000
139.021000 141.056000 108.048000
142.595000 140.380000 103.179000
142.767000 134.371000 104.156000
139.385000 135.090000 109.155000
139.847000 140.427000 107.031000
142.359000 139.076000 103.799000
141.938000 135.002000 105.176000
139.607000 136.389000 108.539000
141.890000 136.350000 104.972000
143.098000 139.852000 101.191000
144.465000 140.088000 102.235000
142.861000 132.402000 105.015000
144.389000 141.815000 100.524000
142.779000 142.331000 101.010000
144.155000 142.582000 102.091000
143.636000 131.176000 103.130000
143.632000 132.680000 102.069000
138.595000 137.573000 109.961000
140.249000 142.155000 105.899000
143.511000 137.929000 102.463000
141.407000 133.259000 106.242000
139.549000 143.135000 108.159000
138.139000 142.804000 107.162000
138.012000 142.738000 108.919000
142.197000 143.167000 102.903000
140.662000 143.040000 103.747000
142.143000 143.281000 104.656000
144.918000 134.533000 102.362000
143.631000 135.015000 101.267000
144.661000 136.240000 101.999000
139.550000 132.354000 109.413000
139.536000 132.175000 107.662000
141.065000 132.325000 108.515000
140.879000 137.712000 106.100000
!entry.HB1.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x
0 0 0 0 0 0
!entry.HB1.unit.residues table str name int seq int childseq int startatomx str restype int imagingx
"HB1" 1 80 1 "?" 0
!entry.HB1.unit.residuesPdbSequenceNumber array int
1
!entry.HB1.unit.solventcap array dbl
-1.000000
0.0
0.0
0.0
0.0
!entry.HB1.unit.velocities table dbl x dbl y dbl z
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
!entry.PRP.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg
"CA" "CT" 0 1 131072 1 6 -0.018100
"HA1" "HC" 0 1 131072 2 1 0.025600
"HA2" "HC" 0 1 131072 3 1 0.025600
"CB" "CT" 0 1 131072 4 6 -0.028400
"HB1" "HC" 0 1 131072 5 1 0.043000
"HB2" "HC" 0 1 131072 6 1 0.043000
"CG" "C" 0 1 131072 7 6 0.680100
"O1" "OH" 0 1 131072 8 8 -0.651100
"O2" "OH" 0 1 131072 9 8 -0.583800
"H11" "HO" 0 1 131072 10 1 0.464100
!entry.PRP.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg
"CA" "CT" 0 -1 0.0
"HA1" "HC" 0 -1 0.0
"HA2" "HC" 0 -1 0.0
"CB" "CT" 0 -1 0.0
"HB1" "HC" 0 -1 0.0
"HB2" "HC" 0 -1 0.0
"CG" "C" 0 -1 0.0
"O1" "OH" 0 -1 0.0
"O2" "OH" 0 -1 0.0
"H11" "HO" 0 -1 0.0
!entry.PRP.unit.boundbox array dbl
-1.000000
0.0
0.0
0.0
0.0
!entry.PRP.unit.childsequence single int
2
!entry.PRP.unit.connect array int
0
0
!entry.PRP.unit.connectivity table int atom1x int atom2x int flags
9 10 1
7 8 1
7 9 1
4 5 1
4 6 1
4 7 1
1 2 1
1 3 1
1 4 1
!entry.PRP.unit.hierarchy table str abovetype int abovex str belowtype int belowx
"U" 0 "R" 1
"R" 1 "A" 10
"R" 1 "A" 9
"R" 1 "A" 8
"R" 1 "A" 7
"R" 1 "A" 6
"R" 1 "A" 5
"R" 1 "A" 4
"R" 1 "A" 3
"R" 1 "A" 2
"R" 1 "A" 1
!entry.PRP.unit.name single str
"PRP"
!entry.PRP.unit.positions table dbl x dbl y dbl z
40.336000 1.361000 -22.017000
41.019886 0.518154 -22.117059
39.910968 1.601032 -22.991594
39.196000 0.960000 -21.068000
38.561265 1.838777 -20.954149
39.698294 0.750431 -20.123606
38.355000 -0.217000 -21.459000
38.494000 -0.804000 -22.533000
37.506000 -0.470000 -20.573000
37.858720 -1.656157 -22.774552
!entry.PRP.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x
0 1 0 0 0 0
!entry.PRP.unit.residues table str name int seq int childseq int startatomx str restype int imagingx
"PRP" 1 11 1 "?" 0
!entry.PRP.unit.residuesPdbSequenceNumber array int
1
!entry.PRP.unit.solventcap array dbl
-1.000000
0.0
0.0
0.0
0.0
!entry.PRP.unit.velocities table dbl x dbl y dbl z
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
!entry.PRN.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg
"CA" "CT" 0 1 131072 1 6 -0.050800
"HA1" "HC" 0 1 131072 2 1 -0.017300
"HA2" "HC" 0 1 131072 3 1 -0.017300
"CB" "CT" 0 1 131072 4 6 0.002600
"HB1" "HC" 0 1 131072 5 1 -0.042500
"HB2" "HC" 0 1 131072 6 1 -0.042500
"CG" "C" 0 1 131072 7 6 0.805400
"O1" "OH" 0 1 131072 8 8 -0.818800
"O2" "OH" 0 1 131072 9 8 -0.818800
!entry.PRN.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg
"CA" "CT" 0 -1 0.0
"HA1" "HC" 0 -1 0.0
"HA2" "HC" 0 -1 0.0
"CB" "CT" 0 -1 0.0
"HB1" "HC" 0 -1 0.0
"HB2" "HC" 0 -1 0.0
"CG" "C" 0 -1 0.0
"O1" "OH" 0 -1 0.0
"O2" "OH" 0 -1 0.0
!entry.PRN.unit.boundbox array dbl
-1.000000
0.0
0.0
0.0
0.0
!entry.PRN.unit.childsequence single int
2
!entry.PRN.unit.connect array int
0
0
!entry.PRN.unit.connectivity table int atom1x int atom2x int flags
7 8 1
7 9 1
4 5 1
4 6 1
4 7 1
1 2 1
1 3 1
1 4 1
!entry.PRN.unit.hierarchy table str abovetype int abovex str belowtype int belowx
"U" 0 "R" 1
"R" 1 "A" 9
"R" 1 "A" 8
"R" 1 "A" 7
"R" 1 "A" 6
"R" 1 "A" 5
"R" 1 "A" 4
"R" 1 "A" 3
"R" 1 "A" 2
"R" 1 "A" 1
!entry.PRN.unit.name single str
"PRN"
!entry.PRN.unit.positions table dbl x dbl y dbl z
40.336000 1.361000 -22.017000
41.019886 0.518154 -22.117059
39.910968 1.601032 -22.991594
39.196000 0.960000 -21.068000
38.561265 1.838777 -20.954149
39.698294 0.750431 -20.123606
38.355000 -0.217000 -21.459000
38.494000 -0.804000 -22.533000
37.506000 -0.470000 -20.573000
!entry.PRN.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x
0 1 0 0 0 0
!entry.PRN.unit.residues table str name int seq int childseq int startatomx str restype int imagingx
"PRN" 1 10 1 "?" 0
!entry.PRN.unit.residuesPdbSequenceNumber array int
1
!entry.PRN.unit.solventcap array dbl
-1.000000
0.0
0.0
0.0
0.0
!entry.PRN.unit.velocities table dbl x dbl y dbl z
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
!entry.HIO.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg
"N" "N" 0 1 131072 1 7 -0.415700
"H" "H" 0 1 131072 2 1 0.271900
"CA" "CX" 0 1 131072 3 6 0.026300
"HA" "H1" 0 1 131072 4 1 0.088100
"C" "C" 0 1 131072 16 6 0.597300
"O" "O" 0 1 131072 17 8 -0.567900
!entry.HIO.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg
"N" "N" 0 -1 0.0
"H" "H" 0 -1 0.0
"CA" "CX" 0 -1 0.0
"HA" "H1" 0 -1 0.0
"C" "C" 0 -1 0.0
"O" "O" 0 -1 0.0
!entry.HIO.unit.boundbox array dbl
-1.000000
0.0
0.0
0.0
0.0
!entry.HIO.unit.childsequence single int
2
!entry.HIO.unit.connect array int
1
5
!entry.HIO.unit.connectivity table int atom1x int atom2x int flags
5 6 1
3 4 1
3 5 1
1 2 1
1 3 1
!entry.HIO.unit.hierarchy table str abovetype int abovex str belowtype int belowx
"U" 0 "R" 1
"R" 1 "A" 6
"R" 1 "A" 5
"R" 1 "A" 4
"R" 1 "A" 3
"R" 1 "A" 2
"R" 1 "A" 1
!entry.HIO.unit.name single str
"HIO"
!entry.HIO.unit.positions table dbl x dbl y dbl z
32.457000 3.969000 6.556000
32.793104 4.921373 6.566961
31.045000 3.748000 6.450000
30.828792 3.167802 5.552936
30.338000 5.072000 6.417000
30.049000 5.657000 7.460000
!entry.HIO.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x
1 0 0 0 0 0
!entry.HIO.unit.residues table str name int seq int childseq int startatomx str restype int imagingx
"HIO" 1 7 1 "p" 0
!entry.HIO.unit.residuesPdbSequenceNumber array int
1
!entry.HIO.unit.solventcap array dbl
-1.000000
0.0
0.0
0.0
0.0
!entry.HIO.unit.velocities table dbl x dbl y dbl z
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
!entry.MTO.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg
"N" "N" 0 1 131072 1 7 -0.415700
"H" "H" 0 1 131072 2 1 0.271900
"CA" "CX" 0 1 131072 3 6 0.026300
"HA" "H1" 0 1 131072 4 1 0.088100
"C" "C" 0 1 131072 16 6 0.597300
"O" "O" 0 1 131072 17 8 -0.567900
!entry.MTO.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg
"N" "N" 0 -1 0.0
"H" "H" 0 -1 0.0
"CA" "CX" 0 -1 0.0
"HA" "H1" 0 -1 0.0
"C" "C" 0 -1 0.0
"O" "O" 0 -1 0.0
!entry.MTO.unit.boundbox array dbl
-1.000000
0.0
0.0
0.0
0.0
!entry.MTO.unit.childsequence single int
2
!entry.MTO.unit.connect array int
1
5
!entry.MTO.unit.connectivity table int atom1x int atom2x int flags
5 6 1
3 4 1
3 5 1
1 2 1
1 3 1
!entry.MTO.unit.hierarchy table str abovetype int abovex str belowtype int belowx
"U" 0 "R" 1
"R" 1 "A" 6
"R" 1 "A" 5
"R" 1 "A" 4
"R" 1 "A" 3
"R" 1 "A" 2
"R" 1 "A" 1
!entry.MTO.unit.name single str
"MTO"
!entry.MTO.unit.positions table dbl x dbl y dbl z
32.457000 3.969000 6.556000
32.793104 4.921373 6.566961
31.045000 3.748000 6.450000
30.828792 3.167802 5.552936
30.338000 5.072000 6.417000
30.049000 5.657000 7.460000
!entry.MTO.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x
1 0 0 0 0 0
!entry.MTO.unit.residues table str name int seq int childseq int startatomx str restype int imagingx
"MTO" 1 7 1 "p" 0
!entry.MTO.unit.residuesPdbSequenceNumber array int
1
!entry.MTO.unit.solventcap array dbl
-1.000000
0.0
0.0
0.0
0.0
!entry.MTO.unit.velocities table dbl x dbl y dbl z
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
!entry.HDD.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg
"CB" "CT" 0 1 131072 1 6 0.070320
"CG" "CC" 0 1 131072 2 6 -0.070342
"ND1" "NA" 0 1 131072 3 7 -0.096098
"CD2" "CV" 0 1 131072 4 6 -0.037503
"CE1" "CR" 0 1 131072 5 6 0.005138
"NE2" "N8" 0 1 131072 6 7 -0.304826
"HB3" "HC" 0 1 131072 7 1 0.026367
"HB2" "HC" 0 1 131072 8 1 0.026367
"HD2" "H4" 0 1 131072 9 1 0.101253
"HE1" "H5" 0 1 131072 10 1 0.138217
"HD1" "H" 0 1 131072 11 1 0.281970
"CAB" "CY" 0 1 131072 12 6 -0.078912
"CAC" "CY" 0 1 131072 13 6 -0.040538
"CAD" "c3" 0 1 131072 14 6 -0.001533
"NA" "N6" 0 1 131072 15 7 -0.174456
"CBB" "CX" 0 1 131072 16 6 -0.377114
"CBC" "CX" 0 1 131072 17 6 -0.385851
"CBD" "c3" 0 1 131072 18 6 -0.165774
"NB" "N5" 0 1 131072 19 7 -0.142832
"CGD" "c" 0 1 131072 20 6 0.566938
"ND" "Y4" 0 1 131072 21 7 -0.132178
"CHA" "CD" 0 1 131072 22 6 -0.135687
"CHB" "CD" 0 1 131072 23 6 -0.177062
"CHC" "CD" 0 1 131072 24 6 -0.058380
"CHD" "CD" 0 1 131072 25 6 -0.266094
"CMA" "CT" 0 1 131072 26 6 -0.318136
"CMB" "CT" 0 1 131072 27 6 -0.233082
"CMC" "CT" 0 1 131072 28 6 -0.244619
"CMD" "CT" 0 1 131072 29 6 -0.519722
"OND" "oh" 0 1 131072 30 8 -0.611595
"C1A" "CC" 0 1 131072 31 6 0.076159
"C1B" "CC" 0 1 131072 32 6 -0.034896
"C1C" "CC" 0 1 131072 33 6 -0.113825
"C1D" "ce" 0 1 131072 34 6 -0.052567
"O1D" "os" 0 1 131072 35 8 -0.291536
"C2A" "CB" 0 1 131072 36 6 -0.146306
"C2B" "CB" 0 1 131072 37 6 0.118051
"C2C" "CB" 0 1 131072 38 6 0.166239
"C2D" "c3" 0 1 131072 39 6 0.564737
"O2D" "o" 0 1 131072 40 8 -0.477358
"C3A" "CB" 0 1 131072 41 6 0.083408
"C3B" "CB" 0 1 131072 42 6 -0.046112
"C3C" "CB" 0 1 131072 43 6 -0.112735
"C3D" "c3" 0 1 131072 44 6 0.073681
"C4A" "CC" 0 1 131072 45 6 0.003953
"C4B" "CC" 0 1 131072 46 6 -0.044879
"C4C" "CC" 0 1 131072 47 6 0.129310
"C4D" "cf" 0 1 131072 48 6 0.015369
"NC" "N6" 0 1 131072 49 7 -0.151078
"HAB" "HC" 0 1 131072 50 1 0.120118
"HAC" "HC" 0 1 131072 51 1 0.100427
"HAD1" "hc" 0 1 131072 52 1 0.042870
"HAD2" "hc" 0 1 131072 53 1 0.042870
"HBB1" "HC" 0 1 131072 54 1 0.144438
"HBB2" "HC" 0 1 131072 55 1 0.144438
"HBC1" "HC" 0 1 131072 56 1 0.151652
"HBC2" "HC" 0 1 131072 57 1 0.151652
"HBD1" "hc" 0 1 131072 58 1 0.075184
"HBD2" "hc" 0 1 131072 59 1 0.075184
"HHA" "HC" 0 1 131072 60 1 0.134427
"HHB" "HC" 0 1 131072 61 1 0.156177
"HHC" "HC" 0 1 131072 62 1 0.106399
"HHD" "HC" 0 1 131072 63 1 0.161856
"HMA1" "HC" 0 1 131072 64 1 0.099108
"HMA2" "HC" 0 1 131072 65 1 0.099108
"HMA3" "HC" 0 1 131072 66 1 0.099108
"HMB1" "HC" 0 1 131072 67 1 0.075693
"HMB2" "HC" 0 1 131072 68 1 0.075693
"HMB3" "HC" 0 1 131072 69 1 0.075693
"HMC1" "HC" 0 1 131072 70 1 0.078679
"HMC2" "HC" 0 1 131072 71 1 0.078679
"HMC3" "HC" 0 1 131072 72 1 0.078679
"HMD1" "HC" 0 1 131072 73 1 0.129942
"HMD2" "HC" 0 1 131072 74 1 0.129942
"HMD3" "HC" 0 1 131072 75 1 0.129942
"HOND" "ho" 0 1 131072 76 1 0.372544
"FE" "F3" 0 1 131072 77 26 0.465647
!entry.HDD.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg
"CB" "CT" 0 -1 0.0
"CG" "CC" 0 -1 0.0
"ND1" "NA" 0 -1 0.0
"CD2" "CV" 0 -1 0.0
"CE1" "CR" 0 -1 0.0
"NE2" "N8" 0 -1 0.0
"HB3" "HC" 0 -1 0.0
"HB2" "HC" 0 -1 0.0
"HD2" "H4" 0 -1 0.0
"HE1" "H5" 0 -1 0.0
"HD1" "H" 0 -1 0.0
"CAB" "CY" 0 -1 0.0
"CAC" "CY" 0 -1 0.0
"CAD" "c3" 0 -1 0.0
"NA" "N6" 0 -1 0.0
"CBB" "CX" 0 -1 0.0
"CBC" "CX" 0 -1 0.0
"CBD" "c3" 0 -1 0.0
"NB" "N5" 0 -1 0.0
"CGD" "c" 0 -1 0.0
"ND" "Y4" 0 -1 0.0
"CHA" "CD" 0 -1 0.0
"CHB" "CD" 0 -1 0.0
"CHC" "CD" 0 -1 0.0
"CHD" "CD" 0 -1 0.0
"CMA" "CT" 0 -1 0.0
"CMB" "CT" 0 -1 0.0
"CMC" "CT" 0 -1 0.0
"CMD" "CT" 0 -1 0.0
"OND" "oh" 0 -1 0.0
"C1A" "CC" 0 -1 0.0
"C1B" "CC" 0 -1 0.0
"C1C" "CC" 0 -1 0.0
"C1D" "ce" 0 -1 0.0
"O1D" "os" 0 -1 0.0
"C2A" "CB" 0 -1 0.0
"C2B" "CB" 0 -1 0.0
"C2C" "CB" 0 -1 0.0
"C2D" "c3" 0 -1 0.0
"O2D" "o" 0 -1 0.0
"C3A" "CB" 0 -1 0.0
"C3B" "CB" 0 -1 0.0
"C3C" "CB" 0 -1 0.0
"C3D" "c3" 0 -1 0.0
"C4A" "CC" 0 -1 0.0
"C4B" "CC" 0 -1 0.0
"C4C" "CC" 0 -1 0.0
"C4D" "cf" 0 -1 0.0
"NC" "N6" 0 -1 0.0
"HAB" "HC" 0 -1 0.0
"HAC" "HC" 0 -1 0.0
"HAD1" "hc" 0 -1 0.0
"HAD2" "hc" 0 -1 0.0
"HBB1" "HC" 0 -1 0.0
"HBB2" "HC" 0 -1 0.0
"HBC1" "HC" 0 -1 0.0
"HBC2" "HC" 0 -1 0.0
"HBD1" "hc" 0 -1 0.0
"HBD2" "hc" 0 -1 0.0
"HHA" "HC" 0 -1 0.0
"HHB" "HC" 0 -1 0.0
"HHC" "HC" 0 -1 0.0
"HHD" "HC" 0 -1 0.0
"HMA1" "HC" 0 -1 0.0
"HMA2" "HC" 0 -1 0.0
"HMA3" "HC" 0 -1 0.0
"HMB1" "HC" 0 -1 0.0
"HMB2" "HC" 0 -1 0.0
"HMB3" "HC" 0 -1 0.0
"HMC1" "HC" 0 -1 0.0
"HMC2" "HC" 0 -1 0.0
"HMC3" "HC" 0 -1 0.0
"HMD1" "HC" 0 -1 0.0
"HMD2" "HC" 0 -1 0.0
"HMD3" "HC" 0 -1 0.0
"HOND" "ho" 0 -1 0.0
"FE" "F3" 0 -1 0.0
!entry.HDD.unit.boundbox array dbl
-1.000000
0.0
0.0
0.0
0.0
!entry.HDD.unit.childsequence single int
2
!entry.HDD.unit.connect array int
0
0