; MARTINI (martini22) Coarse Grained topology file for "Protein_A"
; Created by py version 2.4
; Using the following options: -f cor15a_centered_renumbered.pdb -o COR15A-100%Glycerol.top -x COR15A-100%Glycerol-CG.pdb -dssp /home/krlitros87/dssp-2.0.4-linux-i386 -p backbone -ff martini22 -elastic -ef 1000 -el 0.5 -eu 0.9 -ea 0 -ep 0
; Sequence:
; AKGDGNILDDLNEATKKASDFVTDKTKEALADGEKAKDYVVEKNSETADTLGKEAEKAAAYVEEKGKEAANKAAEFAEGKAGEAKDATK
; Secondary Structure:
; CCS13332T1111HHHHHHHHHHHHH2222SCSSCCCSSSSCCSSSCCT1111HHHHH2222T1111HHHH2222TT3333CCSSSCCC

[ moleculetype ]
; Name Exclusions
Protein_A 1

[ atoms ]
1 Qd 1 ALA BB 1 1.0000 ; C
2 P5 2 LYS BB 2 0.0000 ; C
3 C3 2 LYS SC1 3 0.0000 ; C
4 Qd 2 LYS SC2 4 1.0000 ; C
5 P5 3 GLY BB 5 0.0000 ; S
6 Nd 4 ASP BB 6 0.0000 ; 1
7 Qa 4 ASP SC1 7 -1.0000 ; 1
8 Nda 5 GLY BB 8 0.0000 ; 3
9 Nda 6 ASN BB 9 0.0000 ; 3
10 P5 6 ASN SC1 10 0.0000 ; 3
11 Nda 7 ILE BB 11 0.0000 ; 3
12 AC1 7 ILE SC1 12 0.0000 ; 3
13 Na 8 LEU BB 13 0.0000 ; 2
14 AC1 8 LEU SC1 14 0.0000 ; 2
15 Nda 9 ASP BB 15 0.0000 ; T
16 Qa 9 ASP SC1 16 -1.0000 ; T
17 Nd 10 ASP BB 17 0.0000 ; 1
18 Qa 10 ASP SC1 18 -1.0000 ; 1
19 Nd 11 LEU BB 19 0.0000 ; 1
20 AC1 11 LEU SC1 20 0.0000 ; 1
21 Nd 12 ASN BB 21 0.0000 ; 1
22 P5 12 ASN SC1 22 0.0000 ; 1
23 Nd 13 GLU BB 23 0.0000 ; 1
24 Qa 13 GLU SC1 24 -1.0000 ; 1
25 C5 14 ALA BB 25 0.0000 ; H
26 N0 15 THR BB 26 0.0000 ; H
27 P1 15 THR SC1 27 0.0000 ; H
28 N0 16 LYS BB 28 0.0000 ; H
29 C3 16 LYS SC1 29 0.0000 ; H
30 Qd 16 LYS SC2 30 1.0000 ; H
31 N0 17 LYS BB 31 0.0000 ; H
32 C3 17 LYS SC1 32 0.0000 ; H
33 Qd 17 LYS SC2 33 1.0000 ; H
34 C5 18 ALA BB 34 0.0000 ; H
35 N0 19 SER BB 35 0.0000 ; H
36 P1 19 SER SC1 36 0.0000 ; H
37 N0 20 ASP BB 37 0.0000 ; H
38 Qa 20 ASP SC1 38 -1.0000 ; H
39 N0 21 PHE BB 39 0.0000 ; H
40 SC5 21 PHE SC1 40 0.0000 ; H
41 SC5 21 PHE SC2 41 0.0000 ; H
42 SC5 21 PHE SC3 42 0.0000 ; H
43 N0 22 VAL BB 43 0.0000 ; H
44 AC2 22 VAL SC1 44 0.0000 ; H
45 N0 23 THR BB 45 0.0000 ; H
46 P1 23 THR SC1 46 0.0000 ; H
47 N0 24 ASP BB 47 0.0000 ; H
48 Qa 24 ASP SC1 48 -1.0000 ; H
49 N0 25 LYS BB 49 0.0000 ; H
50 C3 25 LYS SC1 50 0.0000 ; H
51 Qd 25 LYS SC2 51 1.0000 ; H
52 N0 26 THR BB 52 0.0000 ; H
53 P1 26 THR SC1 53 0.0000 ; H
54 Na 27 LYS BB 54 0.0000 ; 2
55 C3 27 LYS SC1 55 0.0000 ; 2
56 Qd 27 LYS SC2 56 1.0000 ; 2
57 Na 28 GLU BB 57 0.0000 ; 2
58 Qa 28 GLU SC1 58 -1.0000 ; 2
59 N0 29 ALA BB 59 0.0000 ; 2
60 Na 30 LEU BB 60 0.0000 ; 2
61 AC1 30 LEU SC1 61 0.0000 ; 2
62 P4 31 ALA BB 62 0.0000 ; S
63 P5 32 ASP BB 63 0.0000 ; C
64 Qa 32 ASP SC1 64 -1.0000 ; C
65 P5 33 GLY BB 65 0.0000 ; S
66 P5 34 GLU BB 66 0.0000 ; S
67 Qa 34 GLU SC1 67 -1.0000 ; S
68 P5 35 LYS BB 68 0.0000 ; C
69 C3 35 LYS SC1 69 0.0000 ; C
70 Qd 35 LYS SC2 70 1.0000 ; C
71 P4 36 ALA BB 71 0.0000 ; C
72 P5 37 LYS BB 72 0.0000 ; C
73 C3 37 LYS SC1 73 0.0000 ; C
74 Qd 37 LYS SC2 74 1.0000 ; C
75 P5 38 ASP BB 75 0.0000 ; S
76 Qa 38 ASP SC1 76 -1.0000 ; S
77 P5 39 TYR BB 77 0.0000 ; S
78 SC4 39 TYR SC1 78 0.0000 ; S
79 SC4 39 TYR SC2 79 0.0000 ; S
80 SP1 39 TYR SC3 80 0.0000 ; S
81 P5 40 VAL BB 81 0.0000 ; S
82 AC2 40 VAL SC1 82 0.0000 ; S
83 P5 41 VAL BB 83 0.0000 ; S
84 AC2 41 VAL SC1 84 0.0000 ; S
85 P5 42 GLU BB 85 0.0000 ; C
86 Qa 42 GLU SC1 86 -1.0000 ; C
87 P5 43 LYS BB 87 0.0000 ; C
88 C3 43 LYS SC1 88 0.0000 ; C
89 Qd 43 LYS SC2 89 1.0000 ; C
90 P5 44 ASN BB 90 0.0000 ; S
91 P5 44 ASN SC1 91 0.0000 ; S
92 P5 45 SER BB 92 0.0000 ; S
93 P1 45 SER SC1 93 0.0000 ; S
94 P5 46 GLU BB 94 0.0000 ; S
95 Qa 46 GLU SC1 95 -1.0000 ; S
96 P5 47 THR BB 96 0.0000 ; C
97 P1 47 THR SC1 97 0.0000 ; C
98 P4 48 ALA BB 98 0.0000 ; C
99 Nda 49 ASP BB 99 0.0000 ; T
100 Qa 49 ASP SC1 100 -1.0000 ; T
101 Nd 50 THR BB 101 0.0000 ; 1
102 P1 50 THR SC1 102 0.0000 ; 1
103 Nd 51 LEU BB 103 0.0000 ; 1
104 AC1 51 LEU SC1 104 0.0000 ; 1
105 Nd 52 GLY BB 105 0.0000 ; 1
106 Nd 53 LYS BB 106 0.0000 ; 1
107 C3 53 LYS SC1 107 0.0000 ; 1
108 Qd 53 LYS SC2 108 1.0000 ; 1
109 N0 54 GLU BB 109 0.0000 ; H
110 Qa 54 GLU SC1 110 -1.0000 ; H
111 C5 55 ALA BB 111 0.0000 ; H
112 N0 56 GLU BB 112 0.0000 ; H
113 Qa 56 GLU SC1 113 -1.0000 ; H
114 N0 57 LYS BB 114 0.0000 ; H
115 C3 57 LYS SC1 115 0.0000 ; H
116 Qd 57 LYS SC2 116 1.0000 ; H
117 C5 58 ALA BB 117 0.0000 ; H
118 N0 59 ALA BB 118 0.0000 ; 2
119 N0 60 ALA BB 119 0.0000 ; 2
120 Na 61 TYR BB 120 0.0000 ; 2
121 SC4 61 TYR SC1 121 0.0000 ; 2
122 SC4 61 TYR SC2 122 0.0000 ; 2
123 SP1 61 TYR SC3 123 0.0000 ; 2
124 Na 62 VAL BB 124 0.0000 ; 2
125 AC2 62 VAL SC1 125 0.0000 ; 2
126 Nda 63 GLU BB 126 0.0000 ; T
127 Qa 63 GLU SC1 127 -1.0000 ; T
128 Nd 64 GLU BB 128 0.0000 ; 1
129 Qa 64 GLU SC1 129 -1.0000 ; 1
130 Nd 65 LYS BB 130 0.0000 ; 1
131 C3 65 LYS SC1 131 0.0000 ; 1
132 Qd 65 LYS SC2 132 1.0000 ; 1
133 Nd 66 GLY BB 133 0.0000 ; 1
134 Nd 67 LYS BB 134 0.0000 ; 1
135 C3 67 LYS SC1 135 0.0000 ; 1
136 Qd 67 LYS SC2 136 1.0000 ; 1
137 N0 68 GLU BB 137 0.0000 ; H
138 Qa 68 GLU SC1 138 -1.0000 ; H
139 C5 69 ALA BB 139 0.0000 ; H
140 C5 70 ALA BB 140 0.0000 ; H
141 N0 71 ASN BB 141 0.0000 ; H
142 P5 71 ASN SC1 142 0.0000 ; H
143 Na 72 LYS BB 143 0.0000 ; 2
144 C3 72 LYS SC1 144 0.0000 ; 2
145 Qd 72 LYS SC2 145 1.0000 ; 2
146 N0 73 ALA BB 146 0.0000 ; 2
147 N0 74 ALA BB 147 0.0000 ; 2
148 Na 75 GLU BB 148 0.0000 ; 2
149 Qa 75 GLU SC1 149 -1.0000 ; 2
150 Nda 76 PHE BB 150 0.0000 ; T
151 SC5 76 PHE SC1 151 0.0000 ; T
152 SC5 76 PHE SC2 152 0.0000 ; T
153 SC5 76 PHE SC3 153 0.0000 ; T
154 N0 77 ALA BB 154 0.0000 ; T
155 Nda 78 GLU BB 155 0.0000 ; 3
156 Qa 78 GLU SC1 156 -1.0000 ; 3
157 Nda 79 GLY BB 157 0.0000 ; 3
158 Nda 80 LYS BB 158 0.0000 ; 3
159 C3 80 LYS SC1 159 0.0000 ; 3
160 Qd 80 LYS SC2 160 1.0000 ; 3
161 N0 81 ALA BB 161 0.0000 ; 3
162 P5 82 GLY BB 162 0.0000 ; C
163 P5 83 GLU BB 163 0.0000 ; C
164 Qa 83 GLU SC1 164 -1.0000 ; C
165 P4 84 ALA BB 165 0.0000 ; S
166 P5 85 LYS BB 166 0.0000 ; S
167 C3 85 LYS SC1 167 0.0000 ; S
168 Qd 85 LYS SC2 168 1.0000 ; S
169 P5 86 ASP BB 169 0.0000 ; S
170 Qa 86 ASP SC1 170 -1.0000 ; S
171 P4 87 ALA BB 171 0.0000 ; C
172 P5 88 THR BB 172 0.0000 ; C
173 P1 88 THR SC1 173 0.0000 ; C
174 Qa 89 LYS BB 174 -1.0000 ; C
175 C3 89 LYS SC1 175 0.0000 ; C
176 Qd 89 LYS SC2 176 1.0000 ; C

[ bonds ]
; Backbone bonds
1 2 1 0.35000 1250 ; ALA(C)-LYS(C)
2 5 1 0.35000 1250 ; LYS(C)-GLY(S)
62 63 1 0.35000 1250 ; ALA(S)-ASP(C)
63 65 1 0.35000 1250 ; ASP(C)-GLY(S)
65 66 1 0.35000 1250 ; GLY(S)-GLU(S)
66 68 1 0.35000 1250 ; GLU(S)-LYS(C)
68 71 1 0.35000 1250 ; LYS(C)-ALA(C)
71 72 1 0.35000 1250 ; ALA(C)-LYS(C)
72 75 1 0.35000 1250 ; LYS(C)-ASP(S)
75 77 1 0.35000 1250 ; ASP(S)-TYR(S)
77 81 1 0.35000 1250 ; TYR(S)-VAL(S)
81 83 1 0.35000 1250 ; VAL(S)-VAL(S)
83 85 1 0.35000 1250 ; VAL(S)-GLU(C)
85 87 1 0.35000 1250 ; GLU(C)-LYS(C)
87 90 1 0.35000 1250 ; LYS(C)-ASN(S)
90 92 1 0.35000 1250 ; ASN(S)-SER(S)
92 94 1 0.35000 1250 ; SER(S)-GLU(S)
94 96 1 0.35000 1250 ; GLU(S)-THR(C)
96 98 1 0.35000 1250 ; THR(C)-ALA(C)
98 99 1 0.35000 1250 ; ALA(C)-ASP(T)
150 154 1 0.35000 1250 ; PHE(T)-ALA(T)
162 163 1 0.35000 1250 ; GLY(C)-GLU(C)
163 165 1 0.35000 1250 ; GLU(C)-ALA(S)
165 166 1 0.35000 1250 ; ALA(S)-LYS(S)
166 169 1 0.35000 1250 ; LYS(S)-ASP(S)
169 171 1 0.35000 1250 ; ASP(S)-ALA(C)
171 172 1 0.35000 1250 ; ALA(C)-THR(C)
172 174 1 0.35000 1250 ; THR(C)-LYS(C)
#ifndef NO_RUBBER_BANDS
#ifndef RUBBER_FC
#define RUBBER_FC 1000.000000
#endif
1 6 6 0.60951 RUBBER_FC*1.000000
1 8 6 0.68405 RUBBER_FC*1.000000
1 9 6 0.73337 RUBBER_FC*1.000000
1 133 6 0.82494 RUBBER_FC*1.000000
1 137 6 0.75963 RUBBER_FC*1.000000
1 139 6 0.45702 RUBBER_FC*1.000000
1 140 6 0.66808 RUBBER_FC*1.000000
1 141 6 0.77575 RUBBER_FC*1.000000
1 143 6 0.57739 RUBBER_FC*1.000000
1 146 6 0.55213 RUBBER_FC*1.000000
1 150 6 0.79096 RUBBER_FC*1.000000
2 8 6 0.75996 RUBBER_FC*1.000000
2 9 6 0.80125 RUBBER_FC*1.000000
2 139 6 0.80541 RUBBER_FC*1.000000
2 143 6 0.81558 RUBBER_FC*1.000000
2 146 6 0.68746 RUBBER_FC*1.000000
2 150 6 0.78818 RUBBER_FC*1.000000
5 9 6 0.50201 RUBBER_FC*1.000000
5 11 6 0.61800 RUBBER_FC*1.000000
5 13 6 0.85961 RUBBER_FC*1.000000
5 139 6 0.87458 RUBBER_FC*1.000000
6 11 6 0.54485 RUBBER_FC*1.000000
6 13 6 0.70555 RUBBER_FC*1.000000
6 15 6 0.85286 RUBBER_FC*1.000000
8 13 6 0.49605 RUBBER_FC*1.000000
8 15 6 0.57421 RUBBER_FC*1.000000
8 17 6 0.75705 RUBBER_FC*1.000000
8 19 6 0.89534 RUBBER_FC*1.000000
9 15 6 0.44014 RUBBER_FC*1.000000
9 17 6 0.49058 RUBBER_FC*1.000000
9 19 6 0.61102 RUBBER_FC*1.000000
9 21 6 0.81464 RUBBER_FC*1.000000
11 17 6 0.58976 RUBBER_FC*1.000000
11 19 6 0.55113 RUBBER_FC*1.000000
11 21 6 0.72063 RUBBER_FC*1.000000
13 19 6 0.59913 RUBBER_FC*1.000000
13 21 6 0.62549 RUBBER_FC*1.000000
13 23 6 0.80874 RUBBER_FC*1.000000
15 21 6 0.50436 RUBBER_FC*1.000000
15 23 6 0.57953 RUBBER_FC*1.000000
15 25 6 0.79192 RUBBER_FC*1.000000
17 23 6 0.46148 RUBBER_FC*1.000000
17 25 6 0.53916 RUBBER_FC*1.000000
17 26 6 0.77429 RUBBER_FC*1.000000
19 25 6 0.50260 RUBBER_FC*1.000000
19 26 6 0.61162 RUBBER_FC*1.000000
19 28 6 0.82113 RUBBER_FC*1.000000
21 26 6 0.48196 RUBBER_FC*1.000000
21 28 6 0.59665 RUBBER_FC*1.000000
21 31 6 0.82345 RUBBER_FC*1.000000
23 28 6 0.48210 RUBBER_FC*1.000000
23 31 6 0.60666 RUBBER_FC*1.000000
23 34 6 0.79433 RUBBER_FC*1.000000
25 31 6 0.51983 RUBBER_FC*1.000000
25 34 6 0.58813 RUBBER_FC*1.000000
25 35 6 0.83045 RUBBER_FC*1.000000
25 114 6 0.87135 RUBBER_FC*1.000000
26 34 6 0.47792 RUBBER_FC*1.000000
26 35 6 0.61055 RUBBER_FC*1.000000
26 37 6 0.82897 RUBBER_FC*1.000000
28 35 6 0.48360 RUBBER_FC*1.000000
28 37 6 0.62140 RUBBER_FC*1.000000
28 39 6 0.83071 RUBBER_FC*1.000000
31 37 6 0.47216 RUBBER_FC*1.000000
31 39 6 0.60104 RUBBER_FC*1.000000
31 43 6 0.82313 RUBBER_FC*1.000000
31 114 6 0.87520 RUBBER_FC*1.000000
34 39 6 0.51728 RUBBER_FC*1.000000
34 43 6 0.64763 RUBBER_FC*1.000000
34 45 6 0.85524 RUBBER_FC*1.000000
35 43 6 0.50397 RUBBER_FC*1.000000
35 45 6 0.61334 RUBBER_FC*1.000000
35 47 6 0.81463 RUBBER_FC*1.000000
37 45 6 0.48646 RUBBER_FC*1.000000
37 47 6 0.58441 RUBBER_FC*1.000000
37 49 6 0.79079 RUBBER_FC*1.000000
39 47 6 0.48490 RUBBER_FC*1.000000
39 49 6 0.57923 RUBBER_FC*1.000000
39 52 6 0.79380 RUBBER_FC*1.000000
43 49 6 0.50085 RUBBER_FC*1.000000
43 52 6 0.61170 RUBBER_FC*1.000000
43 54 6 0.83653 RUBBER_FC*1.000000
45 52 6 0.48732 RUBBER_FC*1.000000
45 54 6 0.63325 RUBBER_FC*1.000000
45 57 6 0.84925 RUBBER_FC*1.000000
47 54 6 0.47554 RUBBER_FC*1.000000
47 57 6 0.60210 RUBBER_FC*1.000000
47 59 6 0.78929 RUBBER_FC*1.000000
49 57 6 0.47813 RUBBER_FC*1.000000
49 59 6 0.57666 RUBBER_FC*1.000000
49 60 6 0.83550 RUBBER_FC*1.000000
49 62 6 0.89669 RUBBER_FC*1.000000
49 81 6 0.77474 RUBBER_FC*1.000000
49 83 6 0.67015 RUBBER_FC*1.000000
52 59 6 0.47341 RUBBER_FC*1.000000
52 60 6 0.63988 RUBBER_FC*1.000000
52 62 6 0.76749 RUBBER_FC*1.000000
52 83 6 0.86836 RUBBER_FC*1.000000
54 60 6 0.49864 RUBBER_FC*1.000000
54 62 6 0.50379 RUBBER_FC*1.000000
54 63 6 0.86342 RUBBER_FC*1.000000
57 62 6 0.47141 RUBBER_FC*1.000000
57 63 6 0.71717 RUBBER_FC*1.000000
57 68 6 0.89292 RUBBER_FC*1.000000
57 71 6 0.75493 RUBBER_FC*1.000000
57 77 6 0.86366 RUBBER_FC*1.000000
57 81 6 0.65010 RUBBER_FC*1.000000
57 83 6 0.62097 RUBBER_FC*1.000000
59 63 6 0.76568 RUBBER_FC*1.000000
59 68 6 0.83933 RUBBER_FC*1.000000
59 71 6 0.79847 RUBBER_FC*1.000000
59 81 6 0.83027 RUBBER_FC*1.000000
59 83 6 0.67445 RUBBER_FC*1.000000
60 65 6 0.86984 RUBBER_FC*1.000000
62 66 6 0.87636 RUBBER_FC*1.000000
63 68 6 0.69245 RUBBER_FC*1.000000
63 71 6 0.77627 RUBBER_FC*1.000000
65 71 6 0.75392 RUBBER_FC*1.000000
68 81 6 0.89544 RUBBER_FC*1.000000
68 83 6 0.85968 RUBBER_FC*1.000000
71 77 6 0.70169 RUBBER_FC*1.000000
71 81 6 0.57629 RUBBER_FC*1.000000
71 83 6 0.60588 RUBBER_FC*1.000000
71 85 6 0.77852 RUBBER_FC*1.000000
72 81 6 0.45853 RUBBER_FC*1.000000
72 83 6 0.45173 RUBBER_FC*1.000000
72 85 6 0.48102 RUBBER_FC*1.000000
72 87 6 0.54622 RUBBER_FC*1.000000
72 90 6 0.88254 RUBBER_FC*1.000000
72 94 6 0.87816 RUBBER_FC*1.000000
72 96 6 0.78234 RUBBER_FC*1.000000
72 98 6 0.66732 RUBBER_FC*1.000000
72 99 6 0.82117 RUBBER_FC*1.000000
72 101 6 0.85384 RUBBER_FC*1.000000
75 83 6 0.54981 RUBBER_FC*1.000000
75 85 6 0.63177 RUBBER_FC*1.000000
75 87 6 0.70190 RUBBER_FC*1.000000
75 94 6 0.86122 RUBBER_FC*1.000000
75 96 6 0.64844 RUBBER_FC*1.000000
75 98 6 0.47786 RUBBER_FC*1.000000
75 99 6 0.51856 RUBBER_FC*1.000000
75 101 6 0.60791 RUBBER_FC*1.000000
75 103 6 0.86290 RUBBER_FC*1.000000
77 85 6 0.82562 RUBBER_FC*1.000000
77 98 6 0.69172 RUBBER_FC*1.000000
77 99 6 0.53199 RUBBER_FC*1.000000
77 101 6 0.55060 RUBBER_FC*1.000000
77 103 6 0.86260 RUBBER_FC*1.000000
77 106 6 0.85642 RUBBER_FC*1.000000
81 87 6 0.81756 RUBBER_FC*1.000000
81 98 6 0.72681 RUBBER_FC*1.000000
81 99 6 0.68272 RUBBER_FC*1.000000
81 101 6 0.59599 RUBBER_FC*1.000000
81 103 6 0.89447 RUBBER_FC*1.000000
83 98 6 0.79917 RUBBER_FC*1.000000
83 99 6 0.87398 RUBBER_FC*1.000000
83 101 6 0.73730 RUBBER_FC*1.000000
85 92 6 0.87215 RUBBER_FC*1.000000
85 98 6 0.69711 RUBBER_FC*1.000000
85 101 6 0.80460 RUBBER_FC*1.000000
87 94 6 0.66812 RUBBER_FC*1.000000
87 96 6 0.75375 RUBBER_FC*1.000000
87 98 6 0.63762 RUBBER_FC*1.000000
90 96 6 0.83435 RUBBER_FC*1.000000
90 98 6 0.84658 RUBBER_FC*1.000000
92 98 6 0.75169 RUBBER_FC*1.000000
96 101 6 0.86074 RUBBER_FC*1.000000
98 103 6 0.57668 RUBBER_FC*1.000000
98 105 6 0.74909 RUBBER_FC*1.000000
99 105 6 0.49394 RUBBER_FC*1.000000
99 106 6 0.63804 RUBBER_FC*1.000000
99 109 6 0.83973 RUBBER_FC*1.000000
101 106 6 0.47150 RUBBER_FC*1.000000
101 109 6 0.62297 RUBBER_FC*1.000000
101 111 6 0.80748 RUBBER_FC*1.000000
103 109 6 0.49761 RUBBER_FC*1.000000
103 111 6 0.57294 RUBBER_FC*1.000000
103 112 6 0.86267 RUBBER_FC*1.000000
105 111 6 0.45563 RUBBER_FC*1.000000
105 112 6 0.65617 RUBBER_FC*1.000000
105 114 6 0.86880 RUBBER_FC*1.000000
106 112 6 0.61836 RUBBER_FC*1.000000
106 114 6 0.75291 RUBBER_FC*1.000000
109 114 6 0.52963 RUBBER_FC*1.000000
109 117 6 0.67274 RUBBER_FC*1.000000
109 118 6 0.87058 RUBBER_FC*1.000000
111 117 6 0.49775 RUBBER_FC*1.000000
111 118 6 0.59568 RUBBER_FC*1.000000
111 119 6 0.87972 RUBBER_FC*1.000000
112 118 6 0.49306 RUBBER_FC*1.000000
112 119 6 0.64482 RUBBER_FC*1.000000
112 120 6 0.84062 RUBBER_FC*1.000000
114 119 6 0.64352 RUBBER_FC*1.000000
114 120 6 0.70494 RUBBER_FC*1.000000
117 120 6 0.53903 RUBBER_FC*1.000000
117 124 6 0.63744 RUBBER_FC*1.000000
117 126 6 0.82639 RUBBER_FC*1.000000
118 124 6 0.54079 RUBBER_FC*1.000000
118 126 6 0.60574 RUBBER_FC*1.000000
118 128 6 0.78911 RUBBER_FC*1.000000
118 130 6 0.89099 RUBBER_FC*1.000000
119 126 6 0.50969 RUBBER_FC*1.000000
119 128 6 0.53704 RUBBER_FC*1.000000
119 130 6 0.62095 RUBBER_FC*1.000000
119 133 6 0.81928 RUBBER_FC*1.000000
120 128 6 0.55376 RUBBER_FC*1.000000
120 130 6 0.46921 RUBBER_FC*1.000000
120 133 6 0.60744 RUBBER_FC*1.000000
120 134 6 0.85526 RUBBER_FC*1.000000
124 130 6 0.55800 RUBBER_FC*1.000000
124 133 6 0.51991 RUBBER_FC*1.000000
124 134 6 0.76937 RUBBER_FC*1.000000
126 133 6 0.45902 RUBBER_FC*1.000000
126 134 6 0.59486 RUBBER_FC*1.000000
126 137 6 0.81220 RUBBER_FC*1.000000
126 139 6 0.89450 RUBBER_FC*1.000000
128 134 6 0.47872 RUBBER_FC*1.000000
128 137 6 0.61104 RUBBER_FC*1.000000
128 139 6 0.79438 RUBBER_FC*1.000000
130 137 6 0.47971 RUBBER_FC*1.000000
130 139 6 0.56675 RUBBER_FC*1.000000
130 140 6 0.80006 RUBBER_FC*1.000000
133 139 6 0.44262 RUBBER_FC*1.000000
133 140 6 0.58090 RUBBER_FC*1.000000
133 141 6 0.81630 RUBBER_FC*1.000000
134 140 6 0.45504 RUBBER_FC*1.000000
134 141 6 0.61660 RUBBER_FC*1.000000
134 143 6 0.81587 RUBBER_FC*1.000000
137 141 6 0.47991 RUBBER_FC*1.000000
137 143 6 0.59263 RUBBER_FC*1.000000
137 146 6 0.78985 RUBBER_FC*1.000000
139 143 6 0.51064 RUBBER_FC*1.000000
139 146 6 0.60477 RUBBER_FC*1.000000
139 147 6 0.87337 RUBBER_FC*1.000000
140 146 6 0.49461 RUBBER_FC*1.000000
140 147 6 0.66965 RUBBER_FC*1.000000
140 148 6 0.87928 RUBBER_FC*1.000000
141 147 6 0.48963 RUBBER_FC*1.000000
141 148 6 0.63138 RUBBER_FC*1.000000
141 150 6 0.80630 RUBBER_FC*1.000000
143 148 6 0.46729 RUBBER_FC*1.000000
143 150 6 0.54569 RUBBER_FC*1.000000
143 154 6 0.85981 RUBBER_FC*1.000000
143 157 6 0.89133 RUBBER_FC*1.000000
146 150 6 0.49440 RUBBER_FC*1.000000
146 154 6 0.75432 RUBBER_FC*1.000000
146 155 6 0.83232 RUBBER_FC*1.000000
146 157 6 0.89001 RUBBER_FC*1.000000
147 154 6 0.64392 RUBBER_FC*1.000000
147 155 6 0.57728 RUBBER_FC*1.000000
147 157 6 0.58549 RUBBER_FC*1.000000
147 158 6 0.82144 RUBBER_FC*1.000000
148 155 6 0.51872 RUBBER_FC*1.000000
148 157 6 0.44313 RUBBER_FC*1.000000
148 158 6 0.57754 RUBBER_FC*1.000000
148 161 6 0.82709 RUBBER_FC*1.000000
150 157 6 0.66668 RUBBER_FC*1.000000
150 158 6 0.70200 RUBBER_FC*1.000000
150 161 6 0.88565 RUBBER_FC*1.000000
154 158 6 0.52010 RUBBER_FC*1.000000
154 161 6 0.58433 RUBBER_FC*1.000000
154 162 6 0.82688 RUBBER_FC*1.000000
155 161 6 0.45952 RUBBER_FC*1.000000
155 162 6 0.58692 RUBBER_FC*1.000000
157 162 6 0.50005 RUBBER_FC*1.000000
157 163 6 0.78828 RUBBER_FC*1.000000
157 169 6 0.88570 RUBBER_FC*1.000000
158 163 6 0.75174 RUBBER_FC*1.000000
158 169 6 0.75248 RUBBER_FC*1.000000
158 171 6 0.86992 RUBBER_FC*1.000000
158 174 6 0.75673 RUBBER_FC*1.000000
161 169 6 0.74990 RUBBER_FC*1.000000
161 171 6 0.76791 RUBBER_FC*1.000000
161 172 6 0.79313 RUBBER_FC*1.000000
161 174 6 0.66911 RUBBER_FC*1.000000
162 166 6 0.70613 RUBBER_FC*1.000000
162 169 6 0.55856 RUBBER_FC*1.000000
162 171 6 0.66607 RUBBER_FC*1.000000
162 172 6 0.82301 RUBBER_FC*1.000000
162 174 6 0.83544 RUBBER_FC*1.000000
163 169 6 0.43636 RUBBER_FC*1.000000
163 171 6 0.54826 RUBBER_FC*1.000000
163 172 6 0.79784 RUBBER_FC*1.000000
165 171 6 0.59236 RUBBER_FC*1.000000
169 174 6 0.80398 RUBBER_FC*1.000000
#endif
; Sidechain bonds
2 3 1 0.33000 5000 ; LYS
3 4 1 0.28000 5000 ; LYS
6 7 1 0.32000 7500 ; ASP
9 10 1 0.32000 5000 ; ASN
13 14 1 0.33000 7500 ; LEU
15 16 1 0.32000 7500 ; ASP
17 18 1 0.32000 7500 ; ASP
19 20 1 0.33000 7500 ; LEU
21 22 1 0.32000 5000 ; ASN
23 24 1 0.40000 5000 ; GLU
28 29 1 0.33000 5000 ; LYS
29 30 1 0.28000 5000 ; LYS
31 32 1 0.33000 5000 ; LYS
32 33 1 0.28000 5000 ; LYS
35 36 1 0.25000 7500 ; SER
37 38 1 0.32000 7500 ; ASP
39 40 1 0.31000 7500 ; PHE
47 48 1 0.32000 7500 ; ASP
49 50 1 0.33000 5000 ; LYS
50 51 1 0.28000 5000 ; LYS
54 55 1 0.33000 5000 ; LYS
55 56 1 0.28000 5000 ; LYS
57 58 1 0.40000 5000 ; GLU
60 61 1 0.33000 7500 ; LEU
63 64 1 0.32000 7500 ; ASP
66 67 1 0.40000 5000 ; GLU
68 69 1 0.33000 5000 ; LYS
69 70 1 0.28000 5000 ; LYS
72 73 1 0.33000 5000 ; LYS
73 74 1 0.28000 5000 ; LYS
75 76 1 0.32000 7500 ; ASP
77 78 1 0.32000 5000 ; TYR
85 86 1 0.40000 5000 ; GLU
87 88 1 0.33000 5000 ; LYS
88 89 1 0.28000 5000 ; LYS
90 91 1 0.32000 5000 ; ASN
92 93 1 0.25000 7500 ; SER
94 95 1 0.40000 5000 ; GLU
99 100 1 0.32000 7500 ; ASP
103 104 1 0.33000 7500 ; LEU
106 107 1 0.33000 5000 ; LYS
107 108 1 0.28000 5000 ; LYS
109 110 1 0.40000 5000 ; GLU
112 113 1 0.40000 5000 ; GLU
114 115 1 0.33000 5000 ; LYS
115 116 1 0.28000 5000 ; LYS
120 121 1 0.32000 5000 ; TYR
126 127 1 0.40000 5000 ; GLU
128 129 1 0.40000 5000 ; GLU
130 131 1 0.33000 5000 ; LYS
131 132 1 0.28000 5000 ; LYS
134 135 1 0.33000 5000 ; LYS
135 136 1 0.28000 5000 ; LYS
137 138 1 0.40000 5000 ; GLU
141 142 1 0.32000 5000 ; ASN
143 144 1 0.33000 5000 ; LYS
144 145 1 0.28000 5000 ; LYS
148 149 1 0.40000 5000 ; GLU
150 151 1 0.31000 7500 ; PHE
155 156 1 0.40000 5000 ; GLU
158 159 1 0.33000 5000 ; LYS
159 160 1 0.28000 5000 ; LYS
163 164 1 0.40000 5000 ; GLU
166 167 1 0.33000 5000 ; LYS
167 168 1 0.28000 5000 ; LYS
169 170 1 0.32000 7500 ; ASP
174 175 1 0.33000 5000 ; LYS
175 176 1 0.28000 5000 ; LYS

[ constraints ]
5 6 1 0.33000 ; GLY(S)-ASP(1)
6 8 1 0.31000 ; ASP(1)-GLY(3)
8 9 1 0.31000 ; GLY(3)-ASN(3)
9 11 1 0.31000 ; ASN(3)-ILE(3)
11 13 1 0.31000 ; ILE(3)-LEU(2)
13 15 1 0.33000 ; LEU(2)-ASP(T)
15 17 1 0.33000 ; ASP(T)-ASP(1)
17 19 1 0.31000 ; ASP(1)-LEU(1)
19 21 1 0.31000 ; LEU(1)-ASN(1)
21 23 1 0.31000 ; ASN(1)-GLU(1)
23 25 1 0.31000 ; GLU(1)-ALA(H)
25 26 1 0.31000 ; ALA(H)-THR(H)
26 28 1 0.31000 ; THR(H)-LYS(H)
28 31 1 0.31000 ; LYS(H)-LYS(H)
31 34 1 0.31000 ; LYS(H)-ALA(H)
34 35 1 0.31000 ; ALA(H)-SER(H)
35 37 1 0.31000 ; SER(H)-ASP(H)
37 39 1 0.31000 ; ASP(H)-PHE(H)
39 43 1 0.31000 ; PHE(H)-VAL(H)
43 45 1 0.31000 ; VAL(H)-THR(H)
45 47 1 0.31000 ; THR(H)-ASP(H)
47 49 1 0.31000 ; ASP(H)-LYS(H)
49 52 1 0.31000 ; LYS(H)-THR(H)
52 54 1 0.31000 ; THR(H)-LYS(2)
54 57 1 0.31000 ; LYS(2)-GLU(2)
57 59 1 0.31000 ; GLU(2)-ALA(2)
59 60 1 0.31000 ; ALA(2)-LEU(2)
60 62 1 0.33000 ; LEU(2)-ALA(S)
99 101 1 0.33000 ; ASP(T)-THR(1)
101 103 1 0.31000 ; THR(1)-LEU(1)
103 105 1 0.31000 ; LEU(1)-GLY(1)
105 106 1 0.31000 ; GLY(1)-LYS(1)
106 109 1 0.31000 ; LYS(1)-GLU(H)
109 111 1 0.31000 ; GLU(H)-ALA(H)
111 112 1 0.31000 ; ALA(H)-GLU(H)
112 114 1 0.31000 ; GLU(H)-LYS(H)
114 117 1 0.31000 ; LYS(H)-ALA(H)
117 118 1 0.31000 ; ALA(H)-ALA(2)
118 119 1 0.31000 ; ALA(2)-ALA(2)
119 120 1 0.31000 ; ALA(2)-TYR(2)
120 124 1 0.31000 ; TYR(2)-VAL(2)
124 126 1 0.33000 ; VAL(2)-GLU(T)
126 128 1 0.33000 ; GLU(T)-GLU(1)
128 130 1 0.31000 ; GLU(1)-LYS(1)
130 133 1 0.31000 ; LYS(1)-GLY(1)
133 134 1 0.31000 ; GLY(1)-LYS(1)
134 137 1 0.31000 ; LYS(1)-GLU(H)
137 139 1 0.31000 ; GLU(H)-ALA(H)
139 140 1 0.31000 ; ALA(H)-ALA(H)
140 141 1 0.31000 ; ALA(H)-ASN(H)
141 143 1 0.31000 ; ASN(H)-LYS(2)
143 146 1 0.31000 ; LYS(2)-ALA(2)
146 147 1 0.31000 ; ALA(2)-ALA(2)
147 148 1 0.31000 ; ALA(2)-GLU(2)
148 150 1 0.33000 ; GLU(2)-PHE(T)
154 155 1 0.33000 ; ALA(T)-GLU(3)
155 157 1 0.31000 ; GLU(3)-GLY(3)
157 158 1 0.31000 ; GLY(3)-LYS(3)
158 161 1 0.31000 ; LYS(3)-ALA(3)
161 162 1 0.33000 ; ALA(3)-GLY(C)
11 12 1 0.31000 ; ILE
26 27 1 0.26000 ; THR
40 41 1 0.27000 ; PHE
40 42 1 0.27000 ; PHE
41 42 1 0.27000 ; PHE
43 44 1 0.26500 ; VAL
45 46 1 0.26000 ; THR
52 53 1 0.26000 ; THR
78 79 1 0.27000 ; TYR
78 80 1 0.27000 ; TYR
79 80 1 0.27000 ; TYR
81 82 1 0.26500 ; VAL
83 84 1 0.26500 ; VAL
96 97 1 0.26000 ; THR
101 102 1 0.26000 ; THR
121 122 1 0.27000 ; TYR
121 123 1 0.27000 ; TYR
122 123 1 0.27000 ; TYR
124 125 1 0.26500 ; VAL
151 152 1 0.27000 ; PHE
151 153 1 0.27000 ; PHE
152 153 1 0.27000 ; PHE
172 173 1 0.26000 ; THR

[ angles ]
; Backbone angles
1 2 5 2 127 20 ; ALA(C)-LYS(C)-GLY(S)
2 5 6 2 127 20 ; LYS(C)-GLY(S)-ASP(1)
5 6 8 2 130 20 ; GLY(S)-ASP(1)-GLY(3)
6 8 9 2 96 700 ; ASP(1)-GLY(3)-ASN(3)
8 9 11 2 96 700 ; GLY(3)-ASN(3)-ILE(3)
9 11 13 2 96 700 ; ASN(3)-ILE(3)-LEU(2)
11 13 15 2 100 20 ; ILE(3)-LEU(2)-ASP(T)
13 15 17 2 100 20 ; LEU(2)-ASP(T)-ASP(1)
15 17 19 2 100 20 ; ASP(T)-ASP(1)-LEU(1)
17 19 21 2 96 700 ; ASP(1)-LEU(1)-ASN(1)
19 21 23 2 96 700 ; LEU(1)-ASN(1)-GLU(1)
21 23 25 2 96 700 ; ASN(1)-GLU(1)-ALA(H)
23 25 26 2 96 700 ; GLU(1)-ALA(H)-THR(H)
25 26 28 2 96 700 ; ALA(H)-THR(H)-LYS(H)
26 28 31 2 96 700 ; THR(H)-LYS(H)-LYS(H)
28 31 34 2 96 700 ; LYS(H)-LYS(H)-ALA(H)
31 34 35 2 96 700 ; LYS(H)-ALA(H)-SER(H)
34 35 37 2 96 700 ; ALA(H)-SER(H)-ASP(H)
35 37 39 2 96 700 ; SER(H)-ASP(H)-PHE(H)
37 39 43 2 96 700 ; ASP(H)-PHE(H)-VAL(H)
39 43 45 2 96 700 ; PHE(H)-VAL(H)-THR(H)
43 45 47 2 96 700 ; VAL(H)-THR(H)-ASP(H)
45 47 49 2 96 700 ; THR(H)-ASP(H)-LYS(H)
47 49 52 2 96 700 ; ASP(H)-LYS(H)-THR(H)
49 52 54 2 96 700 ; LYS(H)-THR(H)-LYS(2)
52 54 57 2 96 700 ; THR(H)-LYS(2)-GLU(2)
54 57 59 2 96 700 ; LYS(2)-GLU(2)-ALA(2)
57 59 60 2 96 700 ; GLU(2)-ALA(2)-LEU(2)
59 60 62 2 130 20 ; ALA(2)-LEU(2)-ALA(S)
60 62 63 2 127 20 ; LEU(2)-ALA(S)-ASP(C)
62 63 65 2 127 20 ; ALA(S)-ASP(C)-GLY(S)
63 65 66 2 127 20 ; ASP(C)-GLY(S)-GLU(S)
65 66 68 2 127 20 ; GLY(S)-GLU(S)-LYS(C)
66 68 71 2 127 20 ; GLU(S)-LYS(C)-ALA(C)
68 71 72 2 127 20 ; LYS(C)-ALA(C)-LYS(C)
71 72 75 2 127 20 ; ALA(C)-LYS(C)-ASP(S)
72 75 77 2 127 20 ; LYS(C)-ASP(S)-TYR(S)
75 77 81 2 130 20 ; ASP(S)-TYR(S)-VAL(S)
77 81 83 2 130 20 ; TYR(S)-VAL(S)-VAL(S)
81 83 85 2 127 20 ; VAL(S)-VAL(S)-GLU(C)
83 85 87 2 127 20 ; VAL(S)-GLU(C)-LYS(C)
85 87 90 2 127 20 ; GLU(C)-LYS(C)-ASN(S)
87 90 92 2 127 20 ; LYS(C)-ASN(S)-SER(S)
90 92 94 2 130 20 ; ASN(S)-SER(S)-GLU(S)
92 94 96 2 127 20 ; SER(S)-GLU(S)-THR(C)
94 96 98 2 127 20 ; GLU(S)-THR(C)-ALA(C)
96 98 99 2 100 20 ; THR(C)-ALA(C)-ASP(T)
98 99 101 2 100 20 ; ALA(C)-ASP(T)-THR(1)
99 101 103 2 100 20 ; ASP(T)-THR(1)-LEU(1)
101 103 105 2 96 700 ; THR(1)-LEU(1)-GLY(1)
103 105 106 2 96 700 ; LEU(1)-GLY(1)-LYS(1)
105 106 109 2 96 700 ; GLY(1)-LYS(1)-GLU(H)
106 109 111 2 96 700 ; LYS(1)-GLU(H)-ALA(H)
109 111 112 2 96 700 ; GLU(H)-ALA(H)-GLU(H)
111 112 114 2 96 700 ; ALA(H)-GLU(H)-LYS(H)
112 114 117 2 96 700 ; GLU(H)-LYS(H)-ALA(H)
114 117 118 2 96 700 ; LYS(H)-ALA(H)-ALA(2)
117 118 119 2 96 700 ; ALA(H)-ALA(2)-ALA(2)
118 119 120 2 96 700 ; ALA(2)-ALA(2)-TYR(2)
119 120 124 2 96 700 ; ALA(2)-TYR(2)-VAL(2)
120 124 126 2 100 20 ; TYR(2)-VAL(2)-GLU(T)
124 126 128 2 100 20 ; VAL(2)-GLU(T)-GLU(1)
126 128 130 2 100 20 ; GLU(T)-GLU(1)-LYS(1)
128 130 133 2 96 700 ; GLU(1)-LYS(1)-GLY(1)
130 133 134 2 96 700 ; LYS(1)-GLY(1)-LYS(1)
133 134 137 2 96 700 ; GLY(1)-LYS(1)-GLU(H)
134 137 139 2 96 700 ; LYS(1)-GLU(H)-ALA(H)
137 139 140 2 96 700 ; GLU(H)-ALA(H)-ALA(H)
139 140 141 2 96 700 ; ALA(H)-ALA(H)-ASN(H)
140 141 143 2 96 700 ; ALA(H)-ASN(H)-LYS(2)
141 143 146 2 96 700 ; ASN(H)-LYS(2)-ALA(2)
143 146 147 2 96 700 ; LYS(2)-ALA(2)-ALA(2)
146 147 148 2 96 700 ; ALA(2)-ALA(2)-GLU(2)
147 148 150 2 100 20 ; ALA(2)-GLU(2)-PHE(T)
148 150 154 2 100 20 ; GLU(2)-PHE(T)-ALA(T)
150 154 155 2 100 20 ; PHE(T)-ALA(T)-GLU(3)
154 155 157 2 100 20 ; ALA(T)-GLU(3)-GLY(3)
155 157 158 2 96 700 ; GLU(3)-GLY(3)-LYS(3)
157 158 161 2 96 700 ; GLY(3)-LYS(3)-ALA(3)
158 161 162 2 127 20 ; LYS(3)-ALA(3)-GLY(C)
161 162 163 2 127 20 ; ALA(3)-GLY(C)-GLU(C)
162 163 165 2 127 20 ; GLY(C)-GLU(C)-ALA(S)
163 165 166 2 127 20 ; GLU(C)-ALA(S)-LYS(S)
165 166 169 2 130 20 ; ALA(S)-LYS(S)-ASP(S)
166 169 171 2 127 20 ; LYS(S)-ASP(S)-ALA(C)
169 171 172 2 127 20 ; ASP(S)-ALA(C)-THR(C)
171 172 174 2 127 20 ; ALA(C)-THR(C)-LYS(C)
; Backbone-sidechain angles
1 2 3 2 100 25 ; ALA(C)-LYS(C) SBB
5 6 7 2 100 25 ; GLY(S)-ASP(1) SBB
8 9 10 2 100 25 ; GLY(3)-ASN(3) SBB
9 11 12 2 100 25 ; ASN(3)-ILE(3) SBB
11 13 14 2 100 25 ; ILE(3)-LEU(2) SBB
13 15 16 2 100 25 ; LEU(2)-ASP(T) SBB
15 17 18 2 100 25 ; ASP(T)-ASP(1) SBB
17 19 20 2 100 25 ; ASP(1)-LEU(1) SBB
19 21 22 2 100 25 ; LEU(1)-ASN(1) SBB
21 23 24 2 100 25 ; ASN(1)-GLU(1) SBB
25 26 27 2 100 25 ; ALA(H)-THR(H) SBB
26 28 29 2 100 25 ; THR(H)-LYS(H) SBB
28 31 32 2 100 25 ; LYS(H)-LYS(H) SBB
34 35 36 2 100 25 ; ALA(H)-SER(H) SBB
35 37 38 2 100 25 ; SER(H)-ASP(H) SBB
37 39 40 2 100 25 ; ASP(H)-PHE(H) SBB
39 43 44 2 100 25 ; PHE(H)-VAL(H) SBB
43 45 46 2 100 25 ; VAL(H)-THR(H) SBB
45 47 48 2 100 25 ; THR(H)-ASP(H) SBB
47 49 50 2 100 25 ; ASP(H)-LYS(H) SBB
49 52 53 2 100 25 ; LYS(H)-THR(H) SBB
52 54 55 2 100 25 ; THR(H)-LYS(2) SBB
54 57 58 2 100 25 ; LYS(2)-GLU(2) SBB
59 60 61 2 100 25 ; ALA(2)-LEU(2) SBB
62 63 64 2 100 25 ; ALA(S)-ASP(C) SBB
65 66 67 2 100 25 ; GLY(S)-GLU(S) SBB
66 68 69 2 100 25 ; GLU(S)-LYS(C) SBB
71 72 73 2 100 25 ; ALA(C)-LYS(C) SBB
72 75 76 2 100 25 ; LYS(C)-ASP(S) SBB
75 77 78 2 100 25 ; ASP(S)-TYR(S) SBB
77 81 82 2 100 25 ; TYR(S)-VAL(S) SBB
81 83 84 2 100 25 ; VAL(S)-VAL(S) SBB
83 85 86 2 100 25 ; VAL(S)-GLU(C) SBB
85 87 88 2 100 25 ; GLU(C)-LYS(C) SBB
87 90 91 2 100 25 ; LYS(C)-ASN(S) SBB
90 92 93 2 100 25 ; ASN(S)-SER(S) SBB
92 94 95 2 100 25 ; SER(S)-GLU(S) SBB
94 96 97 2 100 25 ; GLU(S)-THR(C) SBB
98 99 100 2 100 25 ; ALA(C)-ASP(T) SBB
99 101 102 2 100 25 ; ASP(T)-THR(1) SBB
101 103 104 2 100 25 ; THR(1)-LEU(1) SBB
105 106 107 2 100 25 ; GLY(1)-LYS(1) SBB
106 109 110 2 100 25 ; LYS(1)-GLU(H) SBB
111 112 113 2 100 25 ; ALA(H)-GLU(H) SBB
112 114 115 2 100 25 ; GLU(H)-LYS(H) SBB
119 120 121 2 100 25 ; ALA(2)-TYR(2) SBB
120 124 125 2 100 25 ; TYR(2)-VAL(2) SBB
124 126 127 2 100 25 ; VAL(2)-GLU(T) SBB
126 128 129 2 100 25 ; GLU(T)-GLU(1) SBB
128 130 131 2 100 25 ; GLU(1)-LYS(1) SBB
133 134 135 2 100 25 ; GLY(1)-LYS(1) SBB
134 137 138 2 100 25 ; LYS(1)-GLU(H) SBB
140 141 142 2 100 25 ; ALA(H)-ASN(H) SBB
141 143 144 2 100 25 ; ASN(H)-LYS(2) SBB
147 148 149 2 100 25 ; ALA(2)-GLU(2) SBB
148 150 151 2 100 25 ; GLU(2)-PHE(T) SBB
154 155 156 2 100 25 ; ALA(T)-GLU(3) SBB
157 158 159 2 100 25 ; GLY(3)-LYS(3) SBB
162 163 164 2 100 25 ; GLY(C)-GLU(C) SBB
165 166 167 2 100 25 ; ALA(S)-LYS(S) SBB
166 169 170 2 100 25 ; LYS(S)-ASP(S) SBB
171 172 173 2 100 25 ; ALA(C)-THR(C) SBB
172 174 175 2 100 25 ; THR(C)-LYS(C) SBB
; Sidechain angles
2 3 4 2 180 25 ; LYS
28 29 30 2 180 25 ; LYS
31 32 33 2 180 25 ; LYS
39 40 41 2 150 50 ; PHE
39 40 42 2 150 50 ; PHE
49 50 51 2 180 25 ; LYS
54 55 56 2 180 25 ; LYS
68 69 70 2 180 25 ; LYS
72 73 74 2 180 25 ; LYS
77 78 79 2 150 50 ; TYR
77 78 80 2 150 50 ; TYR
87 88 89 2 180 25 ; LYS
106 107 108 2 180 25 ; LYS
114 115 116 2 180 25 ; LYS
120 121 122 2 150 50 ; TYR
120 121 123 2 150 50 ; TYR
130 131 132 2 180 25 ; LYS
134 135 136 2 180 25 ; LYS
143 144 145 2 180 25 ; LYS
150 151 152 2 150 50 ; PHE
150 151 153 2 150 50 ; PHE
158 159 160 2 180 25 ; LYS
166 167 168 2 180 25 ; LYS
174 175 176 2 180 25 ; LYS

[ dihedrals ]
; Backbone dihedrals
6 8 9 11 1 -120 400 1 ; ASP(1)-GLY(3)-ASN(3)-ILE(3)
8 9 11 13 1 -120 400 1 ; GLY(3)-ASN(3)-ILE(3)-LEU(2)
17 19 21 23 1 -120 400 1 ; ASP(1)-LEU(1)-ASN(1)-GLU(1)
19 21 23 25 1 -120 400 1 ; LEU(1)-ASN(1)-GLU(1)-ALA(H)
21 23 25 26 1 -120 400 1 ; ASN(1)-GLU(1)-ALA(H)-THR(H)
23 25 26 28 1 -120 400 1 ; GLU(1)-ALA(H)-THR(H)-LYS(H)
25 26 28 31 1 -120 400 1 ; ALA(H)-THR(H)-LYS(H)-LYS(H)
26 28 31 34 1 -120 400 1 ; THR(H)-LYS(H)-LYS(H)-ALA(H)
28 31 34 35 1 -120 400 1 ; LYS(H)-LYS(H)-ALA(H)-SER(H)
31 34 35 37 1 -120 400 1 ; LYS(H)-ALA(H)-SER(H)-ASP(H)
34 35 37 39 1 -120 400 1 ; ALA(H)-SER(H)-ASP(H)-PHE(H)
35 37 39 43 1 -120 400 1 ; SER(H)-ASP(H)-PHE(H)-VAL(H)
37 39 43 45 1 -120 400 1 ; ASP(H)-PHE(H)-VAL(H)-THR(H)
39 43 45 47 1 -120 400 1 ; PHE(H)-VAL(H)-THR(H)-ASP(H)
43 45 47 49 1 -120 400 1 ; VAL(H)-THR(H)-ASP(H)-LYS(H)
45 47 49 52 1 -120 400 1 ; THR(H)-ASP(H)-LYS(H)-THR(H)
47 49 52 54 1 -120 400 1 ; ASP(H)-LYS(H)-THR(H)-LYS(2)
49 52 54 57 1 -120 400 1 ; LYS(H)-THR(H)-LYS(2)-GLU(2)
52 54 57 59 1 -120 400 1 ; THR(H)-LYS(2)-GLU(2)-ALA(2)
54 57 59 60 1 -120 400 1 ; LYS(2)-GLU(2)-ALA(2)-LEU(2)
101 103 105 106 1 -120 400 1 ; THR(1)-LEU(1)-GLY(1)-LYS(1)
103 105 106 109 1 -120 400 1 ; LEU(1)-GLY(1)-LYS(1)-GLU(H)
105 106 109 111 1 -120 400 1 ; GLY(1)-LYS(1)-GLU(H)-ALA(H)
106 109 111 112 1 -120 400 1 ; LYS(1)-GLU(H)-ALA(H)-GLU(H)
109 111 112 114 1 -120 400 1 ; GLU(H)-ALA(H)-GLU(H)-LYS(H)
111 112 114 117 1 -120 400 1 ; ALA(H)-GLU(H)-LYS(H)-ALA(H)
112 114 117 118 1 -120 400 1 ; GLU(H)-LYS(H)-ALA(H)-ALA(2)
114 117 118 119 1 -120 400 1 ; LYS(H)-ALA(H)-ALA(2)-ALA(2)
117 118 119 120 1 -120 400 1 ; ALA(H)-ALA(2)-ALA(2)-TYR(2)
118 119 120 124 1 -120 400 1 ; ALA(2)-ALA(2)-TYR(2)-VAL(2)
128 130 133 134 1 -120 400 1 ; GLU(1)-LYS(1)-GLY(1)-LYS(1)
130 133 134 137 1 -120 400 1 ; LYS(1)-GLY(1)-LYS(1)-GLU(H)
133 134 137 139 1 -120 400 1 ; GLY(1)-LYS(1)-GLU(H)-ALA(H)
134 137 139 140 1 -120 400 1 ; LYS(1)-GLU(H)-ALA(H)-ALA(H)
137 139 140 141 1 -120 400 1 ; GLU(H)-ALA(H)-ALA(H)-ASN(H)
139 140 141 143 1 -120 400 1 ; ALA(H)-ALA(H)-ASN(H)-LYS(2)
140 141 143 146 1 -120 400 1 ; ALA(H)-ASN(H)-LYS(2)-ALA(2)
141 143 146 147 1 -120 400 1 ; ASN(H)-LYS(2)-ALA(2)-ALA(2)
143 146 147 148 1 -120 400 1 ; LYS(2)-ALA(2)-ALA(2)-GLU(2)
155 157 158 161 1 -120 400 1 ; GLU(3)-GLY(3)-LYS(3)-ALA(3)
; Sidechain improper dihedrals
39 41 42 40 2 0 50 ; PHE
77 79 80 78 2 0 50 ; TYR
120 122 123 121 2 0 50 ; TYR
150 152 153 151 2 0 50 ; PHE

#ifdef POSRES
#ifndef POSRES_FC
#define POSRES_FC 1000.00
#endif
[ position_restraints ]
1 1 POSRES_FC POSRES_FC POSRES_FC
2 1 POSRES_FC POSRES_FC POSRES_FC
5 1 POSRES_FC POSRES_FC POSRES_FC
6 1 POSRES_FC POSRES_FC POSRES_FC
8 1 POSRES_FC POSRES_FC POSRES_FC
9 1 POSRES_FC POSRES_FC POSRES_FC
11 1 POSRES_FC POSRES_FC POSRES_FC
13 1 POSRES_FC POSRES_FC POSRES_FC
15 1 POSRES_FC POSRES_FC POSRES_FC
17 1 POSRES_FC POSRES_FC POSRES_FC
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71 1 POSRES_FC POSRES_FC POSRES_FC
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171 1 POSRES_FC POSRES_FC POSRES_FC
172 1 POSRES_FC POSRES_FC POSRES_FC
174 1 POSRES_FC POSRES_FC POSRES_FC

starting mdrun 'Martini system from cor15a_centered_renumbered.pdb'
10000000 steps, 100000.0 ps.

Step 1 Warning: pressure scaling more than 1%, mu: 0.977723 0.977723 0.981853

Step 1 Warning: pressure scaling more than 1%, mu: 0.977723 0.977723 0.981853

Step 1 Warning: pressure scaling more than 1%, mu: 0.977723 0.977723 0.981853

Step 1 Warning: pressure scaling more than 1%, mu: 0.977723 0.977723 0.981853

Step 1 Warning: pressure scaling more than 1%, mu: 0.977723 0.977723 0.981853

Step 1 Warning: pressure scaling more than 1%, mu: 0.977723 0.977723 0.981853

Step 1 Warning: pressure scaling more than 1%, mu: 0.977723 0.977723 0.981853

Step 1 Warning: pressure scaling more than 1%, mu: 0.977723 0.977723 0.981853

Step 1 Warning: pressure scaling more than 1%, mu: 0.977723 0.977723 0.981853

Step 1 Warning: pressure scaling more than 1%, mu: 0.977723 0.977723 0.981853

Step 1 Warning: pressure scaling more than 1%, mu: 0.977723 0.977723 0.981853

Step 1 Warning: pressure scaling more than 1%, mu: 0.977723 0.977723 0.981853

Step 1 Warning: pressure scaling more than 1%, mu: 0.977723 0.977723 0.981853

Step 1 Warning: pressure scaling more than 1%, mu: 0.977723 0.977723 0.981853

Step 1 Warning: pressure scaling more than 1%, mu: 0.977723 0.977723 0.981853

Step 1 Warning: pressure scaling more than 1%, mu: 0.977723 0.977723 0.981853

Step 1 Warning: pressure scaling more than 1%, mu: 0.977723 0.977723 0.981853

Step 1 Warning: pressure scaling more than 1%, mu: 0.977723 0.977723 0.981853

Step 1 Warning: pressure scaling more than 1%, mu: 0.977723 0.977723 0.981853

Step 1 Warning: pressure scaling more than 1%, mu: 0.977723 0.977723 0.981853

Step 1 Warning: pressure scaling more than 1%, mu: 0.977723 0.977723 0.981853

Step 1 Warning: pressure scaling more than 1%, mu: 0.977723 0.977723 0.981853

Step 1 Warning: pressure scaling more than 1%, mu: 0.977723 0.977723 0.981853

Step 1 Warning: pressure scaling more than 1%, mu: 0.977723 0.977723 0.981853

Step 1 Warning: pressure scaling more than 1%, mu: 0.977723 0.977723 0.981853

Step 1 Warning: pressure scaling more than 1%, mu: 0.977723 0.977723 0.981853

Step 1 Warning: pressure scaling more than 1%, mu: 0.977723 0.977723 0.981853

Step 1 Warning: pressure scaling more than 1%, mu: 0.977723 0.977723 0.981853

Step 1 Warning: pressure scaling more than 1%, mu: 0.977723 0.977723 0.981853

Step 1 Warning: pressure scaling more than 1%, mu: 0.977723 0.977723 0.981853

Step 1 Warning: pressure scaling more than 1%, mu: 0.977723 0.977723 0.981853

Step 1 Warning: pressure scaling more than 1%, mu: 0.977723 0.977723 0.981853

NOTE: Turning on dynamic load balancing

integrator = md
dt = 0.01
nsteps = 200000000
nstcomm = 10
comm-grps = Lipids Solvent

nstxout = 0
nstvout = 0
nstfout = 0
nstlog = 10000
nstenergy = 1000
nstxtcout = 10000
xtc_precision = 100
xtc-grps =
energygrps = Lipids Solvent

nstlist = 10
ns_type = grid
pbc = xyz
rlist = 1.4

cutoff-scheme = group
coulombtype = Shift ;Reaction_field (for use with Verlet-pairlist) ;PME (especially with polarizable water)
rcoulomb_switch = 0.0
rcoulomb = 1.2
epsilon_r = 15 ; 2.5 (with polarizable water)
vdw_type = Shift ;cutoff (for use with Verlet-pairlist)
rvdw_switch = 0.9
rvdw = 1.2 ;1.1 (for use with Verlet-pairlist)

tcoupl = Berendsen
tc-grps = Lipids Solvent
tau_t = 2.0 2.0
ref_t = 300 300
Pcoupl = Berendsen
Pcoupltype = semiisotropic
tau_p = 1.0 1.0 ;parrinello-rahman is more stable with larger tau-p, DdJ, 20130422
compressibility = 3e-4 3e-4
ref_p = 1.0 1.0

gen_vel = no
gen_temp = 320
gen_seed = 473529

constraints = none
constraint_algorithm = Lincs
unconstrained_start = no
lincs_order = 4
lincs_warnangle = 30