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data.peptide
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data.peptide
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LAMMPS Description
2004 atoms
1365 bonds
786 angles
207 dihedrals
12 impropers
14 atom types
18 bond types
31 angle types
21 dihedral types
2 improper types
36.840194 64.211560 xlo xhi
41.013691 68.385058 ylo yhi
29.768095 57.139462 zlo zhi
Masses
1 12.0110
2 12.0110
3 15.9990
4 1.0080
5 14.0070
6 12.0110
7 12.0110
8 12.0110
9 15.9990
10 1.0080
11 1.0080
12 32.0660
13 16.0000
14 1.0100
Pair Coeffs
1 0.110000 3.563595 0.110000 3.563595
2 0.080000 3.670503 0.010000 3.385415
3 0.120000 3.029056 0.120000 2.494516
4 0.022000 2.351973 0.022000 2.351973
5 0.200000 3.296325 0.200000 2.761786
6 0.020000 4.053589 0.010000 3.385415
7 0.055000 3.875410 0.010000 3.385415
8 0.070000 3.550053 0.070000 3.550053
9 0.152100 3.153782 0.152100 3.153782
10 0.046000 0.400014 0.046000 0.400014
11 0.030000 2.420037 0.030000 2.420037
12 0.450000 3.563595 0.450000 3.563595
13 0.152100 3.150570 0.152100 3.150570
14 0.046000 0.400014 0.046000 0.400014
Bond Coeffs
1 249.999999 1.490000
2 620.000001 1.230000
3 370.000000 1.345000
4 322.000001 1.111000
5 319.999999 1.430000
6 440.000000 0.997000
7 222.500001 1.538000
8 330.000001 1.080000
9 230.000000 1.490000
10 309.000001 1.111000
11 305.000000 1.375000
12 340.000001 1.080000
13 334.300000 1.411000
14 545.000001 0.960000
15 222.500001 1.530000
16 198.000000 1.818000
17 239.999999 1.816000
18 450.000000 0.957200
Angle Coeffs
1 33.000000 109.500000 30.000000 2.163000
2 50.000000 120.000000 0.000000 0.000000
3 34.000000 123.000000 0.000000 0.000000
4 80.000000 121.000000 0.000000 0.000000
5 80.000000 116.500000 0.000000 0.000000
6 80.000000 122.500000 0.000000 0.000000
7 35.500000 108.400000 5.400000 1.802000
8 50.000000 107.000000 0.000000 0.000000
9 70.000000 113.500000 0.000000 0.000000
10 48.000000 108.000000 0.000000 0.000000
11 35.000000 117.000000 0.000000 0.000000
12 51.800000 107.500000 0.000000 0.000000
13 33.430000 110.100000 22.530000 2.179000
14 52.000000 108.000000 0.000000 0.000000
15 50.000000 109.500000 0.000000 0.000000
16 35.000000 111.000000 0.000000 0.000000
17 45.800000 122.300000 0.000000 0.000000
18 49.300000 107.500000 0.000000 0.000000
19 40.000000 120.000000 35.000000 2.416200
20 30.000000 120.000000 22.000000 2.152500
21 45.200000 120.000000 0.000000 0.000000
22 65.000000 108.000000 0.000000 0.000000
23 35.500000 109.000000 5.400000 1.802000
24 36.000000 115.000000 0.000000 0.000000
25 58.350000 113.500000 11.160000 2.561000
26 58.000000 114.500000 0.000000 0.000000
27 26.500000 110.100000 22.530000 2.179000
28 34.000000 95.000000 0.000000 0.000000
29 46.100000 111.300000 0.000000 0.000000
30 51.500000 109.500000 0.000000 0.000000
31 55.000000 104.520000 0.000000 0.000000
Dihedral Coeffs
1 0.200000 1 180 1.000000
2 1.800000 1 0 1.000000
3 0.000000 1 0 1.000000
4 1.600000 1 0 0.500000
5 2.500000 2 180 0.500000
6 2.500000 2 180 1.000000
7 0.600000 1 0 1.000000
8 0.200000 3 0 1.000000
9 0.230000 2 180 1.000000
10 0.040000 3 0 1.000000
11 1.400000 1 0 1.000000
12 3.100000 2 180 1.000000
13 4.200000 2 180 1.000000
14 3.100000 2 180 0.500000
15 0.990000 2 180 1.000000
16 2.400000 2 180 1.000000
17 0.195000 3 0 1.000000
18 0.240000 1 180 0.500000
19 0.370000 3 0 0.500000
20 0.280000 3 0 1.000000
21 0.010000 3 0 1.000000
Improper Coeffs
1 120.000000 0.000000
2 20.000000 0.000000
Atoms
1 1 1 0.510 43.99993 58.52678 36.78550 0 0 0
2 1 2 -0.270 45.10395 58.23499 35.86693 0 0 0
3 1 3 -0.510 43.81519 59.54928 37.43995 0 0 0
4 1 4 0.090 45.71714 57.34797 36.13434 0 0 0
5 1 4 0.090 45.72261 59.13657 35.67007 0 0 0
6 1 4 0.090 44.66624 58.09539 34.85538 0 0 0
7 1 5 -0.470 43.28193 57.47427 36.91953 0 0 0
8 1 6 0.070 42.07157 57.45486 37.62418 0 0 0
9 1 1 0.510 42.19985 57.57789 39.12163 0 0 0
10 1 3 -0.510 41.88641 58.62251 39.70398 0 0 0
11 1 7 -0.180 41.25052 56.15304 37.41811 0 0 0
12 1 8 0.000 40.88511 55.94638 35.97460 0 0 0
13 1 8 -0.115 41.48305 54.96372 35.11223 0 0 0
14 1 8 -0.115 39.74003 56.60996 35.46443 0 0 0
15 1 8 -0.115 41.02111 54.75715 33.80764 0 0 0
16 1 8 -0.115 39.26180 56.39194 34.12024 0 0 0
17 1 8 0.110 39.92330 55.46092 33.27135 0 0 0
18 1 9 -0.540 39.48164 55.22919 31.91865 0 0 0
19 1 10 0.310 43.60633 56.61693 36.52744 0 0 0
20 1 4 0.090 41.49619 58.31145 37.30543 0 0 0
21 1 4 0.090 41.88498 55.29476 37.72657 0 0 0
22 1 4 0.090 40.30899 56.19690 38.00627 0 0 0
23 1 11 0.115 42.31528 54.36176 35.44606 0 0 0
24 1 11 0.115 39.26330 57.31216 36.13230 0 0 0
25 1 11 0.115 41.62695 54.10606 33.19490 0 0 0
26 1 11 0.115 38.42147 56.98236 33.78612 0 0 0
27 1 10 0.430 38.78233 55.86217 31.74004 0 0 0
28 1 5 -0.470 42.79933 56.56370 39.79000 0 0 0
29 1 7 -0.020 42.96709 56.75379 41.28116 0 0 0
30 1 1 0.510 43.83019 55.68988 41.92255 0 0 0
31 1 3 -0.510 44.98521 55.93104 42.21713 0 0 0
32 1 10 0.310 43.13466 55.75696 39.30966 0 0 0
33 1 4 0.090 42.04692 56.86721 41.83507 0 0 0
34 1 4 0.090 43.52938 57.66324 41.43329 0 0 0
35 1 5 -0.470 43.26792 54.43342 42.07043 0 0 0
36 1 7 -0.020 43.92411 53.28930 42.63327 0 0 0
37 1 1 0.510 43.51012 53.02289 44.10510 0 0 0
38 1 3 -0.510 42.35086 53.07863 44.50806 0 0 0
39 1 10 0.310 42.28859 54.34993 41.90323 0 0 0
40 1 4 0.090 44.98464 53.47473 42.54797 0 0 0
41 1 4 0.090 43.49715 52.54787 41.97419 0 0 0
42 1 5 -0.470 44.51925 52.64535 44.88133 0 0 0
43 1 6 0.070 44.47588 52.35054 46.24397 0 0 0
44 1 1 0.510 45.40218 53.34579 46.94730 0 0 0
45 1 3 -0.510 45.23520 54.55893 46.92038 0 0 0
46 1 7 -0.180 44.77960 50.82831 46.50232 0 0 0
47 1 8 0.000 43.72184 49.84551 45.98093 0 0 0
48 1 8 -0.115 44.14810 49.00477 44.97195 0 0 0
49 1 8 -0.115 42.43499 49.66652 46.53541 0 0 0
50 1 8 -0.115 43.26154 48.00434 44.46769 0 0 0
51 1 8 -0.115 41.54732 48.79670 45.95416 0 0 0
52 1 8 -0.115 41.98220 47.90746 44.95574 0 0 0
53 1 10 0.310 45.39510 52.50937 44.42482 0 0 0
54 1 4 0.090 43.51312 52.58974 46.67092 0 0 0
55 1 4 0.090 44.89709 50.54313 47.56965 0 0 0
56 1 4 0.090 45.72096 50.49337 46.01654 0 0 0
57 1 11 0.115 45.13573 49.07933 44.54134 0 0 0
58 1 11 0.115 42.07869 50.34816 47.29358 0 0 0
59 1 11 0.115 43.47793 47.29281 43.68456 0 0 0
60 1 11 0.115 40.52625 48.76134 46.30425 0 0 0
61 1 11 0.115 41.35446 47.13287 44.54059 0 0 0
62 1 5 -0.470 46.41448 52.86278 47.68291 0 0 0
63 1 6 0.070 47.25136 53.68184 48.51163 0 0 0
64 1 1 0.510 48.33905 54.40097 47.73886 0 0 0
65 1 3 -0.510 49.27132 53.85220 47.16549 0 0 0
66 1 7 -0.180 47.88329 52.75681 49.60227 0 0 0
67 1 7 -0.140 48.82515 53.51102 50.61578 0 0 0
68 1 12 -0.090 48.12492 55.00373 51.43039 0 0 0
69 1 2 -0.220 47.70783 54.12980 53.04072 0 0 0
70 1 10 0.310 46.67199 51.90088 47.73231 0 0 0
71 1 4 0.090 46.64593 54.43552 48.99310 0 0 0
72 1 4 0.090 48.41361 51.90817 49.11968 0 0 0
73 1 4 0.090 47.08748 52.35196 50.26341 0 0 0
74 1 4 0.090 49.16067 52.81305 51.41238 0 0 0
75 1 4 0.090 49.73705 53.67062 50.00155 0 0 0
76 1 4 0.090 47.18593 54.84215 53.71488 0 0 0
77 1 4 0.090 48.69939 53.91624 53.49408 0 0 0
78 1 4 0.090 47.19749 53.18294 52.76264 0 0 0
79 1 5 -0.470 48.34472 55.71775 47.80498 0 0 0
80 1 2 -0.110 49.37792 56.51754 47.29492 0 0 0
81 1 10 0.310 47.51777 56.11617 48.19410 0 0 0
82 1 4 0.090 50.41495 56.13038 47.38980 0 0 0
83 1 4 0.090 49.23515 57.51193 47.76940 0 0 0
84 1 4 0.090 49.28612 56.52094 46.18773 0 0 0
85 2 13 -0.834 52.28049 45.72878 41.48140 -1 0 1
86 2 14 0.417 51.97210 46.07066 40.64218 -1 0 1
87 2 14 0.417 52.43689 44.79855 41.31868 -1 0 1
88 3 13 -0.834 43.84472 45.66062 47.17660 -2 -1 -1
89 3 14 0.417 43.42120 44.88337 46.81226 -2 -1 -1
90 3 14 0.417 44.31099 46.04907 46.43636 -2 -1 -1
91 4 13 -0.834 51.27805 50.25403 54.67397 0 0 -1
92 4 14 0.417 50.81295 50.23728 53.83753 0 0 -1
93 4 14 0.417 52.00273 49.63953 54.55795 0 0 -1
94 5 13 -0.834 44.71976 53.72011 56.43834 -1 0 -1
95 5 14 0.417 44.56050 53.84218 55.50241 -1 0 -1
96 5 14 0.417 44.91937 52.78829 56.52828 -1 0 -1
97 6 13 -0.834 37.07074 62.07204 53.35752 -1 -1 -1
98 6 14 0.417 64.17057 61.77089 52.49043 -2 -1 -1
99 6 14 0.417 37.90147 62.52273 53.20573 -1 -1 -1
100 7 13 -0.834 38.31817 66.10834 49.17406 0 -1 0
101 7 14 0.417 37.39300 65.93985 48.99534 0 -1 0
102 7 14 0.417 38.36506 66.20528 50.12520 0 -1 0
103 8 13 -0.834 60.90915 45.97690 35.53863 -1 -1 1
104 8 14 0.417 61.19898 46.87819 35.39745 -1 -1 1
105 8 14 0.417 59.98680 45.97855 35.28269 -1 -1 1
106 9 13 -0.834 54.33913 64.47210 51.00391 -1 -2 0
107 9 14 0.417 54.43191 63.71377 50.42724 -1 -2 0
108 9 14 0.417 55.16289 64.94980 50.90662 -1 -2 0
109 10 13 -0.834 44.58017 54.03749 53.84708 1 0 -1
110 10 14 0.417 43.87040 54.43768 53.34476 1 0 -1
111 10 14 0.417 45.02999 53.47261 53.21873 1 0 -1
112 11 13 -0.834 45.48693 52.12363 34.38241 0 -1 1
113 11 14 0.417 45.46898 52.67450 33.59981 0 -1 1
114 11 14 0.417 44.61476 52.22113 34.76457 0 -1 1
115 12 13 -0.834 60.15770 61.68799 54.74753 1 0 -2
116 12 14 0.417 59.23977 61.46439 54.59378 1 0 -2
117 12 14 0.417 60.43785 61.08922 55.43980 1 0 -2
118 13 13 -0.834 60.74732 66.72156 42.80906 1 -2 0
119 13 14 0.417 60.34713 66.21969 42.09898 1 -2 0
120 13 14 0.417 60.92444 66.07344 43.49082 1 -2 0
121 14 13 -0.834 60.82245 64.17281 50.54212 0 0 0
122 14 14 0.417 61.43571 64.88448 50.35863 0 0 0
123 14 14 0.417 60.87804 64.04633 51.48930 0 0 0
124 15 13 -0.834 36.92704 63.01353 56.05215 0 -1 0
125 15 14 0.417 37.10744 62.17054 56.46815 0 -1 0
126 15 14 0.417 64.06237 62.79109 55.15157 -1 -1 0
127 16 13 -0.834 48.35559 58.70568 56.14001 1 0 0
128 16 14 0.417 48.11655 59.48087 55.63191 1 0 0
129 16 14 0.417 47.93212 58.83502 56.98865 1 0 0
130 17 13 -0.834 58.14651 57.18542 51.08241 0 -1 -1
131 17 14 0.417 57.88523 56.72609 51.88052 0 -1 -1
132 17 14 0.417 57.35121 57.63116 50.79076 0 -1 -1
133 18 13 -0.834 58.09837 59.68005 36.16995 -1 0 0
134 18 14 0.417 58.25901 58.76822 36.41283 -1 0 0
135 18 14 0.417 58.56239 60.19049 36.83355 -1 0 0
136 19 13 -0.834 52.29019 60.51169 50.55611 0 -2 1
137 19 14 0.417 52.61972 60.01708 51.30645 0 -2 1
138 19 14 0.417 52.55621 59.99722 49.79401 0 -2 1
139 20 13 -0.834 41.36642 50.33705 42.98530 0 -1 -1
140 20 14 0.417 41.27846 50.09969 43.90844 0 -1 -1
141 20 14 0.417 40.99321 51.21659 42.92708 0 -1 -1
142 21 13 -0.834 53.76920 67.02645 32.18667 -1 0 1
143 21 14 0.417 53.59447 67.18509 31.25901 -1 0 1
144 21 14 0.417 54.65308 67.36647 32.32596 -1 0 1
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799 240 13 -0.834 48.99693 51.07559 36.89084 0 -1 1
800 240 14 0.417 48.22315 50.55308 37.10175 0 -1 1
801 240 14 0.417 48.88824 51.30348 35.96753 0 -1 1
802 241 13 -0.834 50.67863 62.63916 55.60559 1 0 -2
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804 241 14 0.417 51.05760 63.36945 56.09477 1 0 -2
805 242 13 -0.834 41.05301 64.77947 55.72335 1 -1 -1
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807 242 14 0.417 41.07998 65.67647 55.39035 1 -1 -1
808 243 13 -0.834 59.16096 63.30207 34.55147 0 -1 2
809 243 14 0.417 58.62636 62.51316 34.64131 0 -1 2
810 243 14 0.417 59.80830 63.23451 35.25333 0 -1 2
811 244 13 -0.834 59.86542 53.52546 55.50419 0 -1 -1
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813 244 14 0.417 58.96256 53.83773 55.56399 0 -1 -1
814 245 13 -0.834 56.48528 44.99075 44.65443 1 0 0
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816 245 14 0.417 57.18258 45.20803 44.03571 1 0 0
817 246 13 -0.834 37.25407 54.85866 36.86076 0 -1 -1
818 246 14 0.417 37.37951 55.31820 36.03050 0 -1 -1
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822 247 14 0.417 54.44092 47.16092 47.28312 -1 -1 -1
823 248 13 -0.834 42.61226 41.78391 40.84493 1 0 1
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826 249 13 -0.834 37.83522 41.95649 50.31377 0 0 -2
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841 254 13 -0.834 45.72190 46.51173 32.51384 1 0 0
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850 257 13 -0.834 54.11962 54.32751 39.83526 -1 1 1
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852 257 14 0.417 53.95747 53.46346 40.21391 -1 1 1
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856 259 13 -0.834 39.06287 51.40870 53.96063 0 0 -1
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858 259 14 0.417 38.38057 52.06341 54.10916 0 0 -1
859 260 13 -0.834 58.77064 49.77012 37.45292 0 0 0
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862 261 13 -0.834 37.94204 48.36591 35.22049 -1 0 0