1 First 10 residues from 1AKI t= 0.00000 step= 0
3 1LYS N 1 3.536 2.234 1.854 0.0008 -0.0020 0.0009
4 1LYS H1 2 3.612 2.288 1.816 -0.0009 -0.0007 0.0005
5 1LYS H2 3 3.469 2.214 1.781 0.0009 0.0003 0.0010
6 1LYS H3 4 3.492 2.287 1.927 0.0006 -0.0008 -0.0011
7 1LYS CA 5 3.589 2.108 1.909 -0.0039 -0.0007 0.0034
8 1LYS HA 6 3.637 2.050 1.829 -0.0027 0.0032 0.0044
9 1LYS CB 7 3.687 2.144 2.020 -0.0014 -0.0015 -0.0016
10 1LYS HB1 8 3.770 2.200 1.978 -0.0016 -0.0011 0.0008
11 1LYS HB2 9 3.635 2.206 2.094 0.0009 -0.0011 -0.0013
12 1LYS CG 10 3.745 2.025 2.096 -0.0002 0.0010 -0.0004
13 1LYS HG1 11 3.669 1.985 2.164 0.0006 0.0003 -0.0005
14 1LYS HG2 12 3.772 1.948 2.023 -0.0002 0.0006 0.0006
15 1LYS CD 13 3.869 2.065 2.175 -0.0002 -0.0002 -0.0001
16 1LYS HD1 14 3.952 2.085 2.106 -0.0003 -0.0001 0.0002
17 1LYS HD2 15 3.847 2.155 2.233 0.0000 -0.0002 -0.0001
18 1LYS CE 16 3.907 1.951 2.268 0.0001 0.0002 -0.0001
19 1LYS HE1 17 3.835 1.946 2.350 0.0001 0.0000 -0.0002
20 1LYS HE2 18 3.906 1.856 2.214 0.0000 0.0002 0.0001
21 1LYS NZ 19 4.042 1.977 2.322 -0.0001 -0.0000 -0.0000
22 1LYS HZ1 20 4.069 1.903 2.384 -0.0000 0.0000 -0.0000
23 1LYS HZ2 21 4.108 1.982 2.246 0.0000 0.0000 -0.0000
24 1LYS HZ3 22 4.042 2.064 2.372 -0.0000 -0.0001 -0.0000
25 1LYS C 23 3.474 2.027 1.968 0.0009 -0.0011 0.0003
26 1LYS O 24 3.395 2.081 2.044 0.0031 -0.0021 -0.0030
27 2VAL N 25 3.474 1.895 1.948 -0.0020 0.0037 0.0026
28 2VAL H 26 3.537 1.860 1.877 -0.0043 0.0024 0.0049
29 2VAL CA 27 3.391 1.800 2.019 0.0020 0.0005 -0.0027
30 2VAL HA 28 3.311 1.857 2.065 0.0027 -0.0019 -0.0016
31 2VAL CB 29 3.314 1.703 1.929 0.0002 0.0016 0.0014
32 2VAL HB 30 3.393 1.647 1.877 -0.0016 0.0012 0.0011
33 2VAL CG1 31 3.225 1.608 2.009 0.0007 0.0007 -0.0006
34 2VAL HG11 32 3.173 1.541 1.940 0.0003 0.0004 0.0004
35 2VAL HG12 33 3.287 1.550 2.077 -0.0004 0.0003 -0.0004
36 2VAL HG13 34 3.152 1.666 2.065 0.0005 -0.0004 -0.0004
37 2VAL CG2 35 3.229 1.771 1.822 0.0007 -0.0006 0.0009
38 2VAL HG21 36 3.179 1.695 1.762 0.0003 0.0005 0.0004
39 2VAL HG22 37 3.156 1.836 1.871 0.0004 -0.0004 -0.0003
40 2VAL HG23 38 3.293 1.832 1.759 -0.0004 -0.0004 0.0004
41 2VAL C 39 3.480 1.731 2.121 -0.0006 0.0005 -0.0019
42 2VAL O 40 3.575 1.661 2.086 -0.0002 0.0002 0.0001
43 3PHE N 41 3.449 1.755 2.249 -0.0013 0.0013 -0.0017
44 3PHE H 42 3.374 1.819 2.268 -0.0020 0.0017 0.0005
45 3PHE CA 43 3.517 1.689 2.359 0.0031 0.0044 0.0015
46 3PHE HA 44 3.623 1.698 2.333 0.0054 0.0004 -0.0014
47 3PHE CB 45 3.497 1.762 2.492 0.0045 0.0056 0.0017
48 3PHE HB1 46 3.397 1.806 2.494 0.0020 -0.0009 -0.0000
49 3PHE HB2 47 3.507 1.692 2.575 -0.0002 0.0015 -0.0018
50 3PHE CG 48 3.595 1.874 2.514 0.0002 0.0019 0.0020
51 3PHE CD1 49 3.567 2.005 2.472 0.0052 -0.0037 0.0034
52 3PHE HD1 50 3.474 2.027 2.421 0.0097 -0.0023 0.0053
53 3PHE CD2 51 3.699 1.855 2.605 -0.0026 0.0051 -0.0040
54 3PHE HD2 52 3.714 1.759 2.650 -0.0015 0.0101 -0.0047
55 3PHE CE1 53 3.658 2.108 2.495 -0.0005 -0.0048 0.0018
56 3PHE HE1 54 3.647 2.203 2.444 0.0009 -0.0072 0.0039
57 3PHE CE2 55 3.788 1.959 2.636 -0.0043 -0.0003 -0.0029
58 3PHE HE2 56 3.873 1.941 2.700 -0.0065 0.0014 -0.0049
59 3PHE CZ 57 3.764 2.087 2.584 -0.0025 -0.0033 -0.0011
60 3PHE HZ 58 3.826 2.170 2.615 -0.0043 -0.0056 -0.0021
61 3PHE C 59 3.473 1.544 2.375 -0.0004 -0.0000 -0.0013
62 3PHE O 60 3.354 1.516 2.366 -0.0053 -0.0012 -0.0004
63 4GLY N 61 3.571 1.464 2.419 0.0051 -0.0009 0.0010
64 4GLY H 62 3.667 1.495 2.420 0.0071 0.0023 0.0001
65 4GLY CA 63 3.537 1.330 2.464 -0.0000 -0.0037 -0.0015
66 4GLY HA1 64 3.456 1.289 2.404 -0.0027 -0.0014 -0.0020
67 4GLY HA2 65 3.623 1.263 2.457 0.0030 -0.0024 -0.0003
68 4GLY C 66 3.493 1.342 2.609 0.0008 0.0007 0.0002
69 4GLY O 67 3.530 1.440 2.674 0.0006 0.0016 0.0011
70 5ARG N 68 3.404 1.253 2.656 -0.0006 -0.0020 -0.0030
71 5ARG H 69 3.371 1.183 2.591 -0.0016 -0.0033 -0.0030
72 5ARG CA 70 3.358 1.254 2.793 -0.0055 0.0017 -0.0014
73 5ARG HA 71 3.293 1.341 2.800 -0.0040 0.0053 0.0005
74 5ARG CB 72 3.277 1.126 2.817 -0.0018 -0.0031 0.0003
75 5ARG HB1 73 3.193 1.122 2.748 -0.0015 -0.0001 -0.0013
76 5ARG HB2 74 3.341 1.040 2.803 0.0011 -0.0015 -0.0002
77 5ARG CG 75 3.223 1.123 2.960 -0.0013 -0.0016 0.0008
78 5ARG HG1 76 3.305 1.117 3.031 -0.0002 0.0000 -0.0002
79 5ARG HG2 77 3.159 1.210 2.978 0.0002 -0.0003 -0.0001
80 5ARG CD 78 3.135 0.999 2.981 0.0036 -0.0033 -0.0012
81 5ARG HD1 79 3.100 0.999 0.032 0.0011 0.0000 -0.0034
82 5ARG HD2 80 3.052 1.006 2.910 0.0026 -0.0002 0.0022
83 5ARG NE 81 3.206 0.874 2.954 0.0024 -0.0014 0.0065
84 5ARG HE 82 3.202 0.839 2.859 0.0004 0.0035 0.0095
85 5ARG CZ 83 3.274 0.800 3.042 -0.0015 0.0007 -0.0011
86 5ARG NH1 84 3.284 0.833 0.120 -0.0006 -0.0019 -0.0075
87 5ARG HH11 85 3.238 0.917 0.153 0.0027 -0.0050 -0.0020
88 5ARG HH12 86 3.337 0.774 0.182 -0.0031 0.0035 -0.0037
89 5ARG NH2 87 3.325 0.684 2.999 -0.0028 0.0063 0.0024
90 5ARG HH21 88 3.311 0.654 2.903 0.0009 0.0018 0.0058
91 5ARG HH22 89 3.377 0.625 0.011 -0.0030 0.0035 -0.0038
92 5ARG C 90 3.467 1.274 2.897 -0.0010 0.0016 0.0008
93 5ARG O 91 3.467 1.364 2.980 -0.0000 0.0044 0.0041
94 6CYS N 92 3.567 1.186 2.891 -0.0004 -0.0051 -0.0053
95 6CYS H 93 3.567 1.116 2.818 -0.0000 -0.0074 -0.0077
96 6CYS CA 94 3.678 1.188 2.985 -0.0026 -0.0025 0.0063
97 6CYS HA 95 3.627 1.203 0.029 -0.0046 0.0013 0.0086
98 6CYS CB 96 3.749 1.053 2.989 0.0046 -0.0039 -0.0010
99 6CYS HB1 97 3.772 1.032 2.885 0.0008 -0.0008 -0.0038
100 6CYS HB2 98 3.842 1.074 3.043 0.0034 0.0007 0.0020
101 6CYS SG 99 3.653 0.920 0.014 -0.0006 -0.0009 0.0005
102 6CYS HG 100 3.725 0.808 0.011 0.0003 -0.0004 -0.0000
103 6CYS C 101 3.775 1.305 2.975 0.0032 0.0008 0.0007
104 6CYS O 102 3.815 1.361 0.025 0.0024 0.0034 0.0062
105 7GLU N 103 3.787 1.350 2.849 -0.0019 -0.0013 -0.0068
106 7GLU H 104 3.740 1.300 2.775 -0.0043 -0.0046 -0.0068
107 7GLU CA 105 3.866 1.468 2.822 0.0053 -0.0000 -0.0018
108 7GLU HA 106 3.966 1.454 2.861 0.0061 -0.0009 0.0024
109 7GLU CB 107 3.878 1.485 2.670 0.0011 0.0016 -0.0029
110 7GLU HB1 108 3.927 1.395 2.632 0.0001 -0.0001 -0.0000
111 7GLU HB2 109 3.776 1.489 2.631 -0.0001 0.0000 -0.0000
112 7GLU CG 110 3.954 1.605 2.615 -0.0006 -0.0004 -0.0054
113 7GLU HG1 111 3.909 1.695 2.657 0.0014 -0.0027 -0.0012
114 7GLU HG2 112 4.058 1.597 2.648 -0.0033 0.0002 -0.0010
115 7GLU CD 113 3.957 1.623 2.464 -0.0000 0.0002 0.0001
116 7GLU OE1 114 3.866 1.563 2.402 0.0036 0.0023 0.0024
117 7GLU OE2 115 4.044 1.697 2.413 -0.0036 -0.0030 0.0021
118 7GLU C 116 3.806 1.593 2.886 -0.0002 0.0011 0.0004
119 7GLU O 117 3.874 1.672 2.950 0.0022 0.0026 0.0021
120 8LEU N 118 3.674 1.606 2.870 -0.0033 -0.0008 -0.0011
121 8LEU H 119 3.626 1.535 2.817 -0.0019 -0.0027 -0.0021
122 8LEU CA 120 3.596 1.715 2.926 -0.0010 0.0016 0.0002
123 8LEU HA 121 3.643 1.807 2.893 0.0004 0.0009 -0.0003
124 8LEU CB 122 3.454 1.716 2.871 -0.0005 0.0003 0.0000
125 8LEU HB1 123 3.457 1.722 2.762 -0.0000 -0.0000 0.0003
126 8LEU HB2 124 3.402 1.626 2.901 0.0001 0.0002 -0.0001
127 8LEU CG 125 3.372 1.835 2.921 0.0000 -0.0000 -0.0003
128 8LEU HG 126 3.379 1.843 3.030 -0.0000 -0.0001 -0.0008
129 8LEU CD1 127 3.430 1.966 2.868 -0.0001 -0.0003 0.0001
130 8LEU HD11 128 3.371 2.050 2.905 0.0001 -0.0002 -0.0001
131 8LEU HD12 129 3.533 1.976 2.902 -0.0003 -0.0000 -0.0001
132 8LEU HD13 130 3.427 1.965 2.759 0.0000 0.0000 0.0002
133 8LEU CD2 131 3.224 1.814 2.892 0.0003 0.0000 0.0001
134 8LEU HD21 132 3.168 1.900 2.929 0.0001 -0.0002 -0.0001
135 8LEU HD22 133 3.210 1.804 2.784 0.0000 0.0000 0.0002
136 8LEU HD23 134 3.190 1.723 2.942 0.0001 0.0002 -0.0001
137 8LEU C 135 3.605 1.714 0.027 0.0003 0.0007 -0.0001
138 8LEU O 136 3.616 1.817 0.092 0.0000 0.0003 0.0002
139 9ALA N 137 3.575 1.597 0.084 -0.0004 -0.0004 -0.0025
140 9ALA H 138 3.546 1.522 0.024 -0.0008 -0.0021 -0.0017
141 9ALA CA 139 3.585 1.577 0.227 -0.0048 -0.0003 0.0002
142 9ALA HA 140 3.502 1.630 0.272 -0.0042 0.0027 0.0023
143 9ALA CB 141 3.566 1.429 0.262 -0.0004 -0.0028 0.0007
144 9ALA HB1 142 3.573 1.415 0.370 0.0001 -0.0002 0.0015
145 9ALA HB2 143 3.468 1.395 0.227 -0.0014 -0.0005 -0.0005
146 9ALA HB3 144 3.644 1.370 0.214 0.0011 -0.0008 -0.0007
147 9ALA C 145 3.715 1.632 0.285 -0.0003 0.0008 0.0006
148 9ALA O 146 3.715 1.697 0.389 0.0000 0.0026 0.0041
149 10ALA N 147 3.827 1.599 0.221 0.0016 -0.0025 -0.0037
150 10ALA H 148 3.820 1.539 0.140 -0.0005 -0.0040 -0.0054
151 10ALA CA 149 3.959 1.643 0.261 0.0023 0.0002 0.0023
152 10ALA HA 150 3.970 1.617 0.366 0.0004 -0.0010 0.0038
153 10ALA CB 151 4.071 1.571 0.184 0.0016 -0.0010 -0.0011
154 10ALA HB1 152 4.168 1.606 0.218 0.0010 0.0004 0.0003
155 10ALA HB2 153 4.063 1.464 0.202 -0.0001 -0.0011 0.0002
156 10ALA HB3 154 4.059 1.591 0.078 -0.0001 0.0002 -0.0012
157 10ALA C 155 3.974 1.794 0.247 -0.0001 0.0020 -0.0009
158 10ALA O 156 4.019 1.850 0.347 0.0002 0.0003 0.0005
159 5.90620 6.84510 3.05170
160 First 10 residues from 1AKI t= 0.02000 step= 10
162 1LYS N 1 3.531 2.232 1.852 -0.5758 -0.2689 0.0591
163 1LYS H1 2 3.600 2.296 1.816 -0.6292 -0.0749 0.2971
164 1LYS H2 3 3.465 2.208 1.780 -0.0275 -0.5080 -0.3737
165 1LYS H3 4 3.482 2.277 1.928 -0.7766 0.0608 -0.2632
166 1LYS CA 5 3.587 2.109 1.911 0.0690 0.0129 0.0490
167 1LYS HA 6 3.635 2.052 1.831 -0.5009 -0.2425 -0.1229
168 1LYS CB 7 3.689 2.145 2.018 0.2228 0.0556 -0.1104
169 1LYS HB1 8 3.771 2.197 1.970 0.7388 -1.1856 -0.6051
170 1LYS HB2 9 3.643 2.212 2.091 -0.1618 -0.1865 -0.1240
171 1LYS CG 10 3.745 2.025 2.094 0.0469 0.0344 -0.0128
172 1LYS HG1 11 3.669 1.987 2.162 -0.3824 0.9214 0.0144
173 1LYS HG2 12 3.772 1.945 2.024 0.0528 0.7520 -0.8426
174 1LYS CD 13 3.868 2.063 2.176 0.0126 -0.1993 0.1478
175 1LYS HD1 14 3.949 2.085 2.107 0.3859 -0.8181 0.3736
176 1LYS HD2 15 3.847 2.151 2.236 -0.9113 -0.5610 0.3721
177 1LYS CE 16 3.911 1.949 2.269 0.3360 -0.1828 0.0197
178 1LYS HE1 17 3.839 1.935 2.350 -0.0450 0.1702 -0.2549
179 1LYS HE2 18 3.916 1.856 2.213 0.2220 0.5303 -1.2057
180 1LYS NZ 19 4.045 1.965 2.329 0.2002 -1.3049 0.6429
181 1LYS HZ1 20 4.054 1.876 2.377 0.6767 -1.4743 0.2540
182 1LYS HZ2 21 4.120 1.968 2.261 0.5874 -0.4889 1.1012
183 1LYS HZ3 22 4.057 2.035 2.400 0.2303 -2.2590 1.5925
184 1LYS C 23 3.475 2.023 1.970 0.0353 -0.0824 -0.1531
185 1LYS O 24 3.395 2.084 2.040 0.0215 0.1212 -0.3457
186 2VAL N 25 3.469 1.892 1.944 -0.3067 -0.1132 0.0818
187 2VAL H 26 3.553 1.850 1.907 0.8345 1.2723 0.9618
188 2VAL CA 27 3.385 1.803 2.021 -0.4399 0.0604 0.1371
189 2VAL HA 28 3.308 1.860 2.074 -1.3961 0.9055 -2.0489
190 2VAL CB 29 3.317 1.702 1.929 -0.1451 -0.0568 0.0460
191 2VAL HB 30 3.394 1.643 1.879 1.4270 1.5874 0.4247
192 2VAL CG1 31 3.227 1.607 2.008 -0.0401 -0.1836 0.0133
193 2VAL HG11 32 3.174 1.543 1.937 0.3170 0.5754 -0.9563
194 2VAL HG12 33 3.286 1.546 2.077 1.2698 0.6364 -0.3471
195 2VAL HG13 34 3.153 1.665 2.063 0.3274 0.7826 -0.4851
196 2VAL CG2 35 3.232 1.773 1.823 0.1534 0.1094 -0.0814
197 2VAL HG21 36 3.181 1.697 1.764 0.5646 -0.5997 0.4609
198 2VAL HG22 37 3.158 1.836 1.872 0.7928 0.0465 1.0042
199 2VAL HG23 38 3.293 1.835 1.756 1.1004 0.0959 0.7430
200 2VAL C 39 3.477 1.734 2.120 -0.1300 0.2631 -0.0082
201 2VAL O 40 3.573 1.666 2.082 -0.1842 0.3986 -0.3935
202 3PHE N 41 3.452 1.755 2.249 0.2263 -0.0668 0.1167
203 3PHE H 42 3.362 1.793 2.272 -0.5505 -1.4397 -0.4906
204 3PHE CA 43 3.527 1.692 2.357 0.4318 0.0129 0.0209
205 3PHE HA 44 3.633 1.692 2.334 0.1877 2.4213 -1.4192
206 3PHE CB 45 3.496 1.765 2.487 0.1231 0.0021 -0.0454
207 3PHE HB1 46 3.390 1.789 2.499 -0.0168 0.0097 -1.1986
208 3PHE HB2 47 3.518 1.696 2.569 0.8042 0.6957 0.3635
209 3PHE CG 48 3.587 1.879 2.524 -0.3477 0.2808 0.2672
210 3PHE CD1 49 3.571 2.004 2.463 0.3771 -0.0069 -0.5369
211 3PHE HD1 50 3.489 2.021 2.395 0.0172 0.0818 -0.0847
212 3PHE CD2 51 3.701 1.855 2.601 -0.1423 0.0960 -0.0930
213 3PHE HD2 52 3.722 1.757 2.641 0.6189 0.1361 -0.3740
214 3PHE CE1 53 3.654 2.110 2.501 -0.3759 0.2135 0.5540
215 3PHE HE1 54 3.632 2.211 2.468 0.4410 -0.1057 -1.1009
216 3PHE CE2 55 3.786 1.960 2.638 -0.1238 0.0275 0.0638
217 3PHE HE2 56 3.865 1.944 2.709 0.4527 -0.2175 -0.6195
218 3PHE CZ 57 3.767 2.086 2.580 0.1448 -0.0828 -0.2650
219 3PHE HZ 58 3.830 2.169 2.610 -0.6169 0.1431 0.7528
220 3PHE C 59 3.475 1.550 2.375 0.1598 0.0827 -0.1973
221 3PHE O 60 3.357 1.515 2.364 0.1269 0.1797 -0.1495
222 4GLY N 61 3.567 1.460 2.411 -0.0124 -0.1994 -0.4562
223 4GLY H 62 3.663 1.491 2.419 0.0847 -0.4226 -0.7296
224 4GLY CA 63 3.536 1.328 2.462 -0.0946 -0.0319 -0.0697
225 4GLY HA1 64 3.465 1.274 2.400 0.2506 -0.4749 -0.0909
226 4GLY HA2 65 3.630 1.272 2.463 0.0808 0.2606 0.8135
227 4GLY C 66 3.491 1.347 2.606 0.0762 0.1062 -0.0342
228 4GLY O 67 3.533 1.438 2.677 0.2664 -0.0274 0.0266
229 5ARG N 68 3.411 1.254 2.659 0.3115 0.0114 0.1542
230 5ARG H 69 3.371 1.188 2.594 0.5028 0.0131 0.0340
231 5ARG CA 70 3.359 1.257 2.794 0.1331 0.0485 0.0847
232 5ARG HA 71 3.294 1.344 2.803 0.9262 0.6956 -0.3243
233 5ARG CB 72 3.277 1.130 2.819 -0.0547 0.1823 0.1454
234 5ARG HB1 73 3.193 1.131 2.749 -0.5139 1.0710 0.6923
235 5ARG HB2 74 3.340 1.044 2.797 0.1251 0.1711 0.6965
236 5ARG CG 75 3.220 1.119 2.960 -0.2431 -0.1808 0.0407
237 5ARG HG1 76 3.300 1.114 3.034 0.4440 -1.4147 -0.7632
238 5ARG HG2 77 3.160 1.208 2.979 -1.5087 -0.9141 -0.4055
239 5ARG CD 78 3.130 0.997 2.984 -0.3408 -0.0711 0.2345
240 5ARG HD1 79 3.091 0.995 0.034 0.9721 -0.0014 0.7534
241 5ARG HD2 80 3.048 1.001 2.913 0.5790 -0.0310 -0.8500
242 5ARG NE 81 3.205 0.875 2.956 -0.2975 -0.0336 0.1883
243 5ARG HE 82 3.198 0.841 2.861 0.7401 -0.9679 0.4175
244 5ARG CZ 83 3.271 0.796 3.042 -0.0470 -0.1211 -0.0823
245 5ARG NH1 84 3.285 0.834 0.118 -0.0466 0.0246 -0.1260
246 5ARG HH11 85 3.245 0.922 0.145 0.5447 0.3874 -0.4210
247 5ARG HH12 86 3.338 0.777 0.182 0.2178 0.0247 -0.3438
248 5ARG NH2 87 3.328 0.682 3.000 0.1047 -0.1190 0.1193
249 5ARG HH21 88 3.316 0.653 2.904 0.6811 -0.1830 0.0659
250 5ARG HH22 89 3.378 0.625 0.015 0.3099 0.0539 0.1137
251 5ARG C 90 3.470 1.271 2.898 0.0998 -0.1427 0.1473
252 5ARG O 91 3.460 1.364 2.978 -0.4165 -0.0393 -0.0294
253 6CYS N 92 3.572 1.185 2.895 0.1534 -0.0882 0.4210
254 6CYS H 93 3.574 1.113 2.825 0.6582 0.0009 0.3380
255 6CYS CA 94 3.675 1.182 2.997 0.1768 -0.1395 0.3954
256 6CYS HA 95 3.628 1.190 0.043 -1.5124 -0.1662 -0.3789
257 6CYS CB 96 3.753 1.051 2.987 0.2258 -0.0796 -0.0267
258 6CYS HB1 97 3.780 1.025 2.885 -0.6777 2.1935 -0.9220
259 6CYS HB2 98 3.841 1.060 3.051 0.0058 2.2891 0.0435
260 6CYS SG 99 3.651 0.923 0.013 -0.0673 0.0856 -0.1349
261 6CYS HG 100 3.763 0.852 -0.007 0.3375 0.5105 0.5956
262 6CYS C 101 3.764 1.303 2.974 0.0110 -0.1157 -0.1284
263 6CYS O 102 3.817 1.355 0.020 0.1651 -0.3841 -0.0682
264 7GLU N 103 3.795 1.353 2.854 0.1965 0.0727 -0.0008
265 7GLU H 104 3.740 1.316 2.778 -0.3023 -0.2272 0.5001
266 7GLU CA 105 3.871 1.472 2.818 0.1588 0.0497 -0.1533
267 7GLU HA 106 3.972 1.464 2.857 0.6126 0.6618 -1.1703
268 7GLU CB 107 3.878 1.486 2.666 0.0666 0.1399 -0.1488
269 7GLU HB1 108 3.923 1.396 2.624 0.2974 0.1040 0.1766
270 7GLU HB2 109 3.776 1.494 2.627 -0.2559 1.2997 0.8495
271 7GLU CG 110 3.962 1.604 2.617 0.6211 -0.1821 0.0241
272 7GLU HG1 111 3.928 1.698 2.661 -0.1437 -0.6048 0.3474
273 7GLU HG2 112 4.066 1.586 2.646 0.6414 -1.8282 -0.9598
274 7GLU CD 113 3.956 1.620 2.466 -0.0788 0.0209 0.0681
275 7GLU OE1 114 3.863 1.567 2.401 -0.1978 0.2698 0.0329
276 7GLU OE2 115 4.036 1.703 2.416 -0.5903 0.6144 0.2248
277 7GLU C 116 3.805 1.593 2.882 -0.0109 0.0634 -0.3531
278 7GLU O 117 3.875 1.670 2.947 0.0623 -0.1180 -0.2150
279 8LEU N 118 3.672 1.606 2.870 -0.0516 0.0985 0.1215
280 8LEU H 119 3.621 1.541 2.812 -0.0562 0.3370 -0.1435
281 8LEU CA 120 3.601 1.720 2.925 0.0690 0.2263 0.0150
282 8LEU HA 121 3.647 1.814 2.896 -1.1765 0.9348 0.2471
283 8LEU CB 122 3.456 1.716 2.878 0.0096 0.1083 0.2067
284 8LEU HB1 123 3.456 1.714 2.769 0.5313 -0.1458 0.2091
285 8LEU HB2 124 3.410 1.624 2.914 -0.1418 0.9108 2.2196
286 8LEU CG 125 3.372 1.836 2.922 -0.1645 0.0907 -0.0775
287 8LEU HG 126 3.371 1.846 3.030 -0.3693 0.8757 -0.1482
288 8LEU CD1 127 3.424 1.969 2.867 -0.5016 0.2344 -0.0536
289 8LEU HD11 128 3.355 2.048 2.898 -1.5901 -0.5932 -0.2843
290 8LEU HD12 129 3.524 1.987 2.904 -0.6033 -0.9656 0.8778
291 8LEU HD13 130 3.425 1.967 2.758 -0.6144 -1.0874 -0.0454
292 8LEU CD2 131 3.224 1.817 2.889 -0.1328 0.1495 -0.2539
293 8LEU HD21 132 3.166 1.902 2.925 0.7554 0.6782 -0.0556
294 8LEU HD22 133 3.209 1.808 2.781 1.0627 0.5079 -0.4576
295 8LEU HD23 134 3.186 1.726 2.937 0.6312 -0.0816 -0.0853
296 8LEU C 135 3.590 1.715 0.026 -0.1580 -0.0507 -0.0097
297 8LEU O 136 3.617 1.819 0.085 -0.1027 0.1659 -0.4100
298 9ALA N 137 3.579 1.597 0.087 0.1664 0.0043 0.1590
299 9ALA H 138 3.570 1.515 0.027 1.6169 0.0809 -0.1899
300 9ALA CA 139 3.585 1.577 0.230 0.0205 -0.1004 0.1510
301 9ALA HA 140 3.506 1.636 0.275 -0.3117 -0.4891 0.0847
302 9ALA CB 141 3.564 1.429 0.262 -0.1832 -0.0865 0.0809
303 9ALA HB1 142 3.567 1.415 0.370 -0.4196 0.2752 0.1357
304 9ALA HB2 143 3.467 1.395 0.226 -0.2035 0.6129 -0.5506
305 9ALA HB3 144 3.643 1.367 0.217 0.1840 0.6011 -0.2369
306 9ALA C 145 3.717 1.624 0.290 0.0875 -0.3388 0.1912
307 9ALA O 146 3.713 1.695 0.390 -0.0309 -0.2926 0.1537
308 10ALA N 147 3.828 1.596 0.222 0.1385 -0.1915 0.2148
309 10ALA H 148 3.819 1.551 0.132 0.0511 0.7801 -0.2693
310 10ALA CA 149 3.960 1.640 0.263 0.1545 -0.1766 0.1466
311 10ALA HA 150 3.973 1.614 0.368 -0.0095 -0.8136 0.0108
312 10ALA CB 151 4.068 1.570 0.181 -0.1025 -0.1227 -0.2403
313 10ALA HB1 152 4.166 1.604 0.215 -0.2353 0.0154 0.0065
314 10ALA HB2 153 4.063 1.462 0.197 -0.6692 -0.0922 -0.1780
315 10ALA HB3 154 4.058 1.591 0.074 -1.1670 0.5630 -0.0244
316 10ALA C 155 3.975 1.791 0.252 0.0504 -0.1484 0.3950
317 10ALA O 156 4.022 1.858 0.345 0.2055 0.5456 -0.1726
318 5.90620 6.84510 3.05170
319 First 10 residues from 1AKI t= 0.04000 step= 20
321 1LYS N 1 3.520 2.225 1.854 -0.3352 -0.3532 -0.0438
322 1LYS H1 2 3.583 2.297 1.822 -1.6971 1.1187 0.4565
323 1LYS H2 3 3.460 2.194 1.779 -0.2183 -0.5331 -0.0627
324 1LYS H3 4 3.462 2.259 1.929 -0.1280 -1.5198 0.6710
325 1LYS CA 5 3.589 2.107 1.908 0.0610 -0.1249 -0.0432
326 1LYS HA 6 3.638 2.054 1.826 -0.0487 -0.0681 -0.1460
327 1LYS CB 7 3.694 2.143 2.013 0.3284 -0.2594 -0.2622
328 1LYS HB1 8 3.775 2.196 1.963 -0.0115 -0.5215 -1.1137
329 1LYS HB2 9 3.654 2.218 2.081 -0.3095 -0.5327 -0.3320
330 1LYS CG 10 3.751 2.028 2.097 0.5530 0.2151 0.2414
331 1LYS HG1 11 3.674 1.986 2.161 0.4031 0.9030 0.5200
332 1LYS HG2 12 3.777 1.944 2.032 1.0927 0.2760 0.3746
333 1LYS CD 13 3.874 2.057 2.183 0.5021 -0.2591 0.4775
334 1LYS HD1 14 3.954 2.091 2.116 0.4245 -0.5293 0.2462
335 1LYS HD2 15 3.855 2.142 2.248 0.4796 -0.9933 1.4468
336 1LYS CE 16 3.915 1.937 2.268 -0.2338 -1.0326 -0.2341
337 1LYS HE1 17 3.840 1.917 2.344 0.0093 -0.7522 0.0809
338 1LYS HE2 18 3.918 1.846 2.209 0.7318 -0.8955 -0.4253
339 1LYS NZ 19 4.044 1.937 2.339 -0.4048 -0.6168 0.0806
340 1LYS HZ1 20 4.044 1.842 2.373 -0.8860 -0.7063 -0.1585
341 1LYS HZ2 21 4.127 1.954 2.284 0.7941 -1.4431 1.5487
342 1LYS HZ3 22 4.043 1.989 2.426 0.0028 -2.7187 1.4076
343 1LYS C 23 3.474 2.027 1.967 -0.0021 0.1166 0.1630
344 1LYS O 24 3.390 2.088 2.034 -0.3714 0.2039 -0.3697
345 2VAL N 25 3.469 1.894 1.950 -0.0991 0.1022 0.3064
346 2VAL H 26 3.537 1.841 1.898 -0.3028 1.2737 -1.2292
347 2VAL CA 27 3.379 1.807 2.023 -0.2691 0.0670 0.0546
348 2VAL HA 28 3.306 1.858 2.086 0.7046 0.4879 0.8577
349 2VAL CB 29 3.316 1.703 1.930 -0.3385 0.1115 0.0514
350 2VAL HB 30 3.389 1.639 1.880 -0.1932 -0.1517 0.5909
351 2VAL CG1 31 3.228 1.604 2.005 0.0292 -0.3246 -0.0866
352 2VAL HG11 32 3.176 1.534 1.939 0.6012 0.5530 -1.5073
353 2VAL HG12 33 3.283 1.541 2.075 1.1047 0.3555 -0.3118
354 2VAL HG13 34 3.151 1.652 2.064 -0.0094 0.3448 -0.6683
355 2VAL CG2 35 3.235 1.774 1.821 0.0914 0.0952 -0.2823
356 2VAL HG21 36 3.183 1.705 1.754 0.6597 -1.0111 0.3807
357 2VAL HG22 37 3.159 1.840 1.861 0.2208 0.0025 0.1237
358 2VAL HG23 38 3.298 1.835 1.756 0.5996 0.0217 0.1307
359 2VAL C 39 3.475 1.740 2.120 -0.1444 0.1962 0.0207
360 2VAL O 40 3.570 1.679 2.072 -0.0206 0.7887 -0.4950
361 3PHE N 41 3.451 1.754 2.250 -0.1132 -0.0054 0.0485
362 3PHE H 42 3.362 1.793 2.280 0.2897 1.2197 -0.2915
363 3PHE CA 43 3.528 1.691 2.356 0.1116 -0.0359 -0.1354
364 3PHE HA 44 3.636 1.683 2.339 0.0110 -1.0942 -0.3326
365 3PHE CB 45 3.500 1.762 2.488 0.0561 0.0263 -0.1812
366 3PHE HB1 46 3.398 1.802 2.491 0.3049 0.6635 -0.1025
367 3PHE HB2 47 3.499 1.692 2.571 0.2445 0.7016 0.4053
368 3PHE CG 48 3.591 1.879 2.514 0.3759 -0.1219 -0.6280
369 3PHE CD1 49 3.569 2.009 2.465 -0.2807 0.1787 0.4214
370 3PHE HD1 50 3.490 2.027 2.393 -0.1339 0.1378 0.2491
371 3PHE CD2 51 3.695 1.859 2.605 -0.2412 0.1831 0.1551
372 3PHE HD2 52 3.710 1.761 2.647 -0.1706 0.5977 1.1337
373 3PHE CE1 53 3.656 2.113 2.498 0.3132 -0.0315 -0.4422
374 3PHE HE1 54 3.637 2.214 2.464 -0.2065 0.1687 0.3962
375 3PHE CE2 55 3.788 1.960 2.632 0.0631 0.0481 -0.3768
376 3PHE HE2 56 3.874 1.940 2.694 0.0329 0.2505 -0.2678
377 3PHE CZ 57 3.761 2.090 2.587 -0.3525 0.2449 0.4255
378 3PHE HZ 58 3.833 2.169 2.605 -0.3214 0.2759 0.1682
379 3PHE C 59 3.482 1.547 2.367 0.3716 -0.1335 -0.3062
380 3PHE O 60 3.361 1.527 2.360 0.2493 0.5394 -0.2238
381 4GLY N 61 3.574 1.457 2.403 0.3882 -0.1317 -0.3448
382 4GLY H 62 3.671 1.484 2.401 0.4428 -0.2945 -0.0124
383 4GLY CA 63 3.537 1.330 2.463 0.1859 0.0844 -0.0087
384 4GLY HA1 64 3.456 1.285 2.407 -0.8937 1.3908 0.4395
385 4GLY HA2 65 3.623 1.264 2.456 -0.3508 -0.5031 -1.2024
386 4GLY C 66 3.497 1.344 2.609 0.4043 -0.1895 0.0782
387 4GLY O 67 3.540 1.440 2.673 0.3689 0.0262 -0.2213
388 5ARG N 68 3.415 1.252 2.659 0.2292 -0.0246 0.0938
389 5ARG H 69 3.384 1.179 2.597 0.7180 -0.0824 -0.0808
390 5ARG CA 70 3.361 1.253 2.794 -0.0735 -0.3116 -0.0218
391 5ARG HA 71 3.296 1.341 2.801 -0.3713 -0.5307 -0.0366
392 5ARG CB 72 3.271 1.133 2.821 -0.4236 -0.0385 0.0297
393 5ARG HB1 73 3.190 1.133 2.748 -0.6066 0.7562 0.2253
394 5ARG HB2 74 3.328 1.044 2.796 -0.0830 0.1177 0.2472
395 5ARG CG 75 3.215 1.117 2.963 -0.1828 0.0121 0.1314
396 5ARG HG1 76 3.293 1.116 3.038 0.0088 -0.7618 -0.0718
397 5ARG HG2 77 3.162 1.209 2.990 -0.6155 -0.0082 -0.6114
398 5ARG CD 78 3.128 0.993 2.984 -0.0515 -0.1039 -0.0095
399 5ARG HD1 79 3.089 0.991 0.033 1.1560 -1.0325 0.4720
400 5ARG HD2 80 3.038 0.998 2.923 0.5000 -0.4100 -0.8805
401 5ARG NE 81 3.198 0.868 2.957 -0.3296 -0.2574 -0.0169
402 5ARG HE 82 3.187 0.838 2.861 -0.2269 -2.0939 0.5024
403 5ARG CZ 83 3.272 0.795 3.042 -0.1340 0.0146 0.0463
404 5ARG NH1 84 3.286 0.834 0.118 0.1919 0.0441 0.0014
405 5ARG HH11 85 3.244 0.922 0.145 -0.8365 -0.3562 -0.2412
406 5ARG HH12 86 3.337 0.777 0.184 -0.1733 -0.2713 0.0126
407 5ARG NH2 87 3.329 0.681 3.002 0.0806 0.0895 0.1407
408 5ARG HH21 88 3.318 0.652 2.906 -0.6732 0.1013 0.2171
409 5ARG HH22 89 3.381 0.627 0.018 0.0478 -0.2362 -0.0964
410 5ARG C 90 3.467 1.271 2.902 -0.3499 0.0586 0.1889
411 5ARG O 91 3.457 1.362 2.985 0.0199 -0.1884 0.5102
412 6CYS N 92 3.568 1.184 2.901 -0.2203 0.2065 0.3172
413 6CYS H 93 3.572 1.116 2.826 -0.4877 0.0376 0.4570
414 6CYS CA 94 3.679 1.191 2.994 0.3151 0.2065 -0.3129
415 6CYS HA 95 3.646 1.207 0.045 0.6643 0.9030 -0.3050
416 6CYS CB 96 3.755 1.058 2.991 0.2524 0.1597 0.1274
417 6CYS HB1 97 3.777 1.024 2.890 -0.8223 -1.0410 0.2678
418 6CYS HB2 98 3.849 1.054 3.045 -0.6685 -0.3217 1.7472
419 6CYS SG 99 3.653 0.924 0.007 0.0541 0.0869 -0.3054
420 6CYS HG 100 3.730 0.819 0.037 -0.3095 0.2141 1.1842
421 6CYS C 101 3.780 1.303 2.974 0.4707 0.1442 0.1172
422 6CYS O 102 3.825 1.351 0.026 0.6790 -0.0447 0.1138
423 7GLU N 103 3.791 1.349 2.849 -0.1684 -0.1695 -0.0593
424 7GLU H 104 3.740 1.307 2.772 -0.4021 -0.7871 0.4254
425 7GLU CA 105 3.867 1.468 2.818 -0.3086 -0.0816 -0.0664
426 7GLU HA 106 3.964 1.452 2.865 -0.8516 -0.7708 0.8440
427 7GLU CB 107 3.878 1.486 2.666 -0.0324 -0.0730 -0.0452
428 7GLU HB1 108 3.902 1.391 2.619 -0.4898 -0.3287 0.2318
429 7GLU HB2 109 3.778 1.507 2.628 -0.2055 0.7217 0.8060
430 7GLU CG 110 3.973 1.593 2.613 0.5765 -0.6423 -0.1132
431 7GLU HG1 111 3.961 1.688 2.667 0.6647 -0.8222 0.2279
432 7GLU HG2 112 4.078 1.567 2.630 0.3447 -2.6127 -1.4455
433 7GLU CD 113 3.951 1.629 2.467 -0.4668 0.4431 0.2986
434 7GLU OE1 114 3.858 1.573 2.405 -0.3330 0.3270 0.2042
435 7GLU OE2 115 4.025 1.718 2.420 -0.4764 0.4285 0.2564
436 7GLU C 116 3.805 1.593 2.880 -0.0160 -0.0690 0.2001
437 7GLU O 117 3.877 1.672 2.942 0.1288 0.1934 -0.2894
438 8LEU N 118 3.673 1.609 2.870 0.0263 0.0200 -0.2300
439 8LEU H 119 3.622 1.540 2.817 0.1922 -0.4605 0.2319
440 8LEU CA 120 3.597 1.718 2.927 -0.1956 -0.2647 0.0226
441 8LEU HA 121 3.647 1.809 2.892 -1.1535 0.3148 0.0979
442 8LEU CB 122 3.451 1.719 2.881 -0.2702 0.1166 0.2617
443 8LEU HB1 123 3.441 1.704 2.773 -0.0736 1.2966 0.0671
444 8LEU HB2 124 3.405 1.628 2.920 0.1582 0.0475 0.6138
445 8LEU CG 125 3.366 1.840 2.922 -0.3249 0.2494 -0.2314
446 8LEU HG 126 3.368 1.845 3.031 -0.9238 0.1348 -0.2119
447 8LEU CD1 127 3.413 1.973 2.864 -0.3268 0.2841 -0.1541
448 8LEU HD11 128 3.343 2.054 2.882 -1.7528 -0.7617 -0.8227
449 8LEU HD12 129 3.509 2.005 2.904 -0.1996 -0.5529 0.2335
450 8LEU HD13 130 3.428 1.970 2.756 -0.3688 -0.2399 -0.1508
451 8LEU CD2 131 3.220 1.819 2.882 -0.2603 0.0312 -0.3530
452 8LEU HD21 132 3.155 1.899 2.915 -0.2143 0.1151 -0.4677
453 8LEU HD22 133 3.207 1.812 2.774 0.3506 0.1502 -0.4415
454 8LEU HD23 134 3.176 1.728 2.923 0.2067 -0.2573 -0.4722
455 8LEU C 135 3.606 1.716 0.027 0.4942 0.2488 -0.0036
456 8LEU O 136 3.611 1.824 0.086 -0.3221 0.1084 0.3349
457 9ALA N 137 3.584 1.598 0.087 0.5952 0.2169 -0.0300
458 9ALA H 138 3.572 1.517 0.028 -1.3641 0.5562 -0.1493
459 9ALA CA 139 3.586 1.575 0.230 0.1291 -0.0950 -0.0747
460 9ALA HA 140 3.507 1.636 0.274 0.4525 0.5785 -0.4121
461 9ALA CB 141 3.560 1.428 0.262 -0.2361 -0.0467 -0.1435
462 9ALA HB1 142 3.555 1.408 0.369 -0.5547 0.7188 -0.0135
463 9ALA HB2 143 3.465 1.393 0.220 -0.2557 0.1211 -0.2405
464 9ALA HB3 144 3.638 1.362 0.223 0.0287 -0.0230 0.3456
465 9ALA C 145 3.717 1.623 0.291 -0.0071 -0.0322 0.1698
466 9ALA O 146 3.716 1.684 0.397 0.1370 -0.6309 0.5227
467 10ALA N 147 3.832 1.594 0.229 0.1497 0.0692 0.4141
468 10ALA H 148 3.826 1.546 0.141 0.5405 -1.1483 1.0341
469 10ALA CA 149 3.963 1.639 0.270 0.1997 -0.0085 0.3370
470 10ALA HA 150 3.983 1.613 0.374 0.4415 0.5563 0.4380
471 10ALA CB 151 4.063 1.570 0.177 -0.2459 0.0579 -0.1985
472 10ALA HB1 152 4.167 1.594 0.200 -0.3040 -0.0055 0.1399
473 10ALA HB2 153 4.056 1.461 0.183 -0.6721 0.0868 -0.1904
474 10ALA HB3 154 4.048 1.596 0.073 -0.7449 0.6387 0.0140
475 10ALA C 155 3.974 1.790 0.257 -0.1394 -0.0119 0.0057
476 10ALA O 156 4.026 1.864 0.340 0.2758 -0.0007 -0.2616
477 5.90620 6.84510 3.05170
biod.pnpi.spb.ru / alexxy / gromacs.git / blob