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[unres.git] / PARAM / torsion_631Gdp_old.parm
1 3  *** Parameters derived by integrating MP2/6-31G** local energy surfaces ***
2 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2
3  0 0 ** Gly-D-Pro-reg
4  0 0 ** Gly-D-Ala-reg
5  6 0 ************ G-G
6      1                    4.03053E-03       0.0
7      2                   -4.90330E-03       0.0
8      3                    2.70952E-01       0.0
9      4                   -7.20927E-02       0.0
10      5                   -3.66258E-03       0.0
11      6                   -6.34294E-03       0.0
12  6 0 ************ G-A
13      1                    1.27465E-02      -1.01763E-01
14      2                   -8.41985E-03       1.18716E-02
15      3                    2.50582E-01       3.30235E-02
16      4                   -1.02631E-01       1.46337E-01
17      5                    6.63161E-03       8.86275E-03
18      6                   -6.81049E-03       8.71641E-03
19 10 0 ************ G-P
20      1                   -1.14953E+00       1.29720E+00
21      2                   -1.08859E-03      -1.20321E-02
22      3                    4.04229E-01       2.92750E-01
23      4                   -2.41994E-01       5.38295E-02
24      5                    4.31804E-02      -6.56306E-02
25      6                    4.29080E-02       1.38685E-01
26      7                   -6.31286E-02      -2.65338E-02
27      8                    1.46743E-02      -3.26658E-03
28      9                   -1.33460E-02       3.01470E-02
29      0                   -1.11258E-02      -3.15723E-02
30  0 0 ****** Ala-D-Pro
31  0 0 ****** Ala-D-Ala
32  6 0 ************ A-G
33      1                    5.14830E-03       9.48478E-02
34      2                   -8.85552E-02       1.20661E-01
35      3                    2.65903E-01      -8.99192E-02
36      4                   -6.16552E-02      -6.07952E-02
37      5                    2.19209E-02      -3.09487E-02
38      6                   -1.58136E-02      -1.74252E-02
39  6 0 ************ A-A
40      1                    1.05084E+00      -1.83406E-03
41      2                    2.56198E-01       3.75825E-02
42      3                    2.97224E-01      -6.65886E-03
43      4                   -9.30144E-02       2.78499E-02
44      5                    2.69127E-02      -2.79813E-03
45      6                   -5.69348E-03      -5.76679E-03
46 10 0 ************ A-P
47      1                    1.97348E+00       3.61809E+00
48      2                    3.25172E-01       6.93324E-01
49      3                    7.44811E-01       2.28853E-01
50      4                   -1.11515E-02       4.21766E-01
51      5                   -1.09160E-01       4.09945E-02
52      6                    1.08618E-01       6.71048E-03
53      7                    1.21785E-02       9.37813E-02
54      8                   -2.77282E-02       2.84981E-02
55      9                    2.15879E-02       1.85528E-02
56      0                   -8.56980E-03       3.92482E-02
57  0 0 ** Pro-D-Por
58  0 0 ** Pro-D-Ala
59 10 0 ************ P-G
60      1                    2.12359E-02       4.05506E-02
61      2                   -1.19424E-01       2.91087E-01
62      3                    3.81770E-01      -1.11839E-01
63      4                   -9.75339E-02      -7.60089E-02
64      5                   -5.00214E-02       3.42037E-02
65      6                    8.12296E-02       3.98713E-02
66      7                   -1.21613E-02      -4.57682E-02
67      8                    6.95870E-03       2.28245E-02
68      9                    2.02598E-02      -2.00100E-02
69      0                   -1.48685E-02      -1.09627E-02
70 10 0 ************ P-A
71      1                    1.40539E+00      -7.42879E-01
72      2                    9.21075E-02      -1.17205E-01
73      3                    4.49479E-01       3.82888E-02
74      4                    8.11975E-02      -3.35594E-02
75      5                   -9.88964E-03      -4.63759E-02
76      6                    8.58396E-02       4.22362E-02
77      7                    2.73049E-02      -5.43392E-02
78      8                   -4.18620E-03      -1.04889E-02
79      9                    1.06804E-02      -7.89066E-03
80      0                   -5.01879E-03      -1.20569E-02
81 10 0 ************ P-P
82      1                    4.23219E+00       1.42318E+00
83      2                    1.24967E+00      -2.32575E-01
84      3                    5.38690E-01      -4.25507E-01
85      4                    4.01096E-01      -6.42186E-01
86      5                    2.52852E-01      -2.32257E-01
87      6                   -3.06406E-02      -2.48617E-01
88      7                   -1.68086E-02      -1.55069E-01
89      8                   -9.68421E-02      -1.80718E-01
90      9                   -2.73541E-02      -1.36915E-01
91      0                   -6.08829E-02      -6.71426E-02
92  0 0 ** Gly-D-Pro-reg
93  0 0 ** Gly-D-Ala-reg
94  6 0 ************ G-G
95      1                    4.03053E-03       0.0
96      2                   -4.90330E-03       0.0
97      3                    2.70952E-01       0.0
98      4                   -7.20927E-02       0.0
99      5                   -3.66258E-03       0.0
100      6                   -6.34294E-03       0.0
101  6 0 ************ G-A
102      1                    1.27465E-02      -1.01763E-01
103      2                   -8.41985E-03       1.18716E-02
104      3                    2.50582E-01       3.30235E-02
105      4                   -1.02631E-01       1.46337E-01
106      5                    6.63161E-03       8.86275E-03
107      6                   -6.81049E-03       8.71641E-03
108 10 0 ************ G-P
109      1                   -1.14953E+00       1.29720E+00
110      2                   -1.08859E-03      -1.20321E-02
111      3                    4.04229E-01       2.92750E-01
112      4                   -2.41994E-01       5.38295E-02
113      5                    4.31804E-02      -6.56306E-02
114      6                    4.29080E-02       1.38685E-01
115      7                   -6.31286E-02      -2.65338E-02
116      8                    1.46743E-02      -3.26658E-03
117      9                   -1.33460E-02       3.01470E-02
118      0                   -1.11258E-02      -3.15723E-02
119  0 0 ****** Ala-D-Pro
120  0 0 ****** Ala-D-Ala
121  6 0 ************ A-G
122      1                    5.14830E-03       9.48478E-02
123      2                   -8.85552E-02       1.20661E-01
124      3                    2.65903E-01      -8.99192E-02
125      4                   -6.16552E-02      -6.07952E-02
126      5                    2.19209E-02      -3.09487E-02
127      6                   -1.58136E-02      -1.74252E-02
128  6 0 ************ A-A
129      1                    1.05084E+00      -1.83406E-03
130      2                    2.56198E-01       3.75825E-02
131      3                    2.97224E-01      -6.65886E-03
132      4                   -9.30144E-02       2.78499E-02
133      5                    2.69127E-02      -2.79813E-03
134      6                   -5.69348E-03      -5.76679E-03
135 10 0 ************ A-P
136      1                    1.97348E+00       3.61809E+00
137      2                    3.25172E-01       6.93324E-01
138      3                    7.44811E-01       2.28853E-01
139      4                   -1.11515E-02       4.21766E-01
140      5                   -1.09160E-01       4.09945E-02
141      6                    1.08618E-01       6.71048E-03
142      7                    1.21785E-02       9.37813E-02
143      8                   -2.77282E-02       2.84981E-02
144      9                    2.15879E-02       1.85528E-02
145      0                   -8.56980E-03       3.92482E-02
146  0 0 ** Pro-D-Por
147  0 0 ** Pro-D-Ala
148 10 0 ************ P-G
149      1                    2.12359E-02       4.05506E-02
150      2                   -1.19424E-01       2.91087E-01
151      3                    3.81770E-01      -1.11839E-01
152      4                   -9.75339E-02      -7.60089E-02
153      5                   -5.00214E-02       3.42037E-02
154      6                    8.12296E-02       3.98713E-02
155      7                   -1.21613E-02      -4.57682E-02
156      8                    6.95870E-03       2.28245E-02
157      9                    2.02598E-02      -2.00100E-02
158      0                   -1.48685E-02      -1.09627E-02
159 10 0 ************ P-A
160      1                    1.40539E+00      -7.42879E-01
161      2                    9.21075E-02      -1.17205E-01
162      3                    4.49479E-01       3.82888E-02
163      4                    8.11975E-02      -3.35594E-02
164      5                   -9.88964E-03      -4.63759E-02
165      6                    8.58396E-02       4.22362E-02
166      7                    2.73049E-02      -5.43392E-02
167      8                   -4.18620E-03      -1.04889E-02
168      9                    1.06804E-02      -7.89066E-03
169      0                   -5.01879E-03      -1.20569E-02
170 10 0 ************ P-P
171      1                    4.23219E+00       1.42318E+00
172      2                    1.24967E+00      -2.32575E-01
173      3                    5.38690E-01      -4.25507E-01
174      4                    4.01096E-01      -6.42186E-01
175      5                    2.52852E-01      -2.32257E-01
176      6                   -3.06406E-02      -2.48617E-01
177      7                   -1.68086E-02      -1.55069E-01
178      8                   -9.68421E-02      -1.80718E-01
179      9                   -2.73541E-02      -1.36915E-01
180      0                   -6.08829E-02      -6.71426E-02