*HEADER PROTEIN BINDING 14-AUG-13 2MC5
*TITLE A BACTERIOPHAGE TRANSCRIPTION REGULATOR INHIBITS BACTERIAL
*TITLE 2 TRANSCRIPTION INITIATION BY -FACTOR DISPLACEMENT
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: 45L;
*COMPND 3 CHAIN: A;
*COMPND 4 SYNONYM: RNA POLYMERASE INHIBITOR P7;
*COMPND 5 ENGINEERED: YES
*SOURCE MOL_ID: 1;
*SOURCE 2 ORGANISM_SCIENTIFIC: XANTHOMONAS PHAGE XP10;
*SOURCE 3 ORGANISM_TAXID: 232237;
*SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
*SOURCE 5 EXPRESSION_SYSTEM_TAXID: 469008;
*SOURCE 6 EXPRESSION_SYSTEM_VECTOR: PET46
*KEYWDS P7, RNAP, SIGMA FACTOR, PROTEIN BINDING
*EXPDTA SOLUTION NMR
*NUMMDL 1
*AUTHOR B.LIU, A.SHADRIN, C.SHEPPARD, Y.XU, K.SEVERINOV, S.MATTHEWS,
*AUTHOR 2 S.WIGNESHWERARAJ
*REVDAT 1 26-MAR-14 2MC5 0
Entry H atom name Submitted Coord H atom name
1 H1 MET 1 HT1 MET 1 -9.471 -15.000 -0.672
2 H2 MET 1 HT2 MET 1 -10.879 -15.481 0.126
3 H3 MET 1 HT3 MET 1 -9.647 -14.709 0.984
4 HA MET 1 HA MET 1 -11.308 -13.516 -1.155
5 HB2 MET 1 HB2 MET 1 -11.221 -13.044 1.829
6 HB3 MET 1 HB1 MET 1 -12.079 -12.012 0.695
7 HG2 MET 1 HG2 MET 1 -13.500 -13.892 0.055
8 HG3 MET 1 HG1 MET 1 -12.637 -14.928 1.190
9 HE1 MET 1 HE1 MET 1 -14.952 -11.819 0.762
10 HE2 MET 1 HE2 MET 1 -13.652 -11.136 1.737
11 HE3 MET 1 HE3 MET 1 -15.260 -11.340 2.429
12 H ASN 2 HN ASN 2 -8.957 -12.760 1.428
13 HA ASN 2 HA ASN 2 -8.156 -10.335 0.089
14 HB2 ASN 2 HB2 ASN 2 -8.184 -10.817 2.640
15 HB3 ASN 2 HB1 ASN 2 -6.644 -11.606 2.347
16 HD21 ASN 2 HD21 ASN 2 -5.336 -10.148 3.434
17 HD22 ASN 2 HD22 ASN 2 -5.137 -8.501 2.920
18 H GLU 3 HN GLU 3 -6.356 -10.049 -1.140
19 HA GLU 3 HA GLU 3 -4.443 -12.187 -1.467
20 HB2 GLU 3 HB2 GLU 3 -6.342 -12.766 -2.948
21 HB3 GLU 3 HB1 GLU 3 -6.049 -11.262 -3.787
22 HG2 GLU 3 HG2 GLU 3 -3.797 -12.014 -4.371
23 HG3 GLU 3 HG1 GLU 3 -4.121 -13.545 -3.564
24 H PHE 4 HN PHE 4 -2.932 -10.644 -0.732
25 HA PHE 4 HA PHE 4 -2.387 -8.180 -1.648
26 HB2 PHE 4 HB2 PHE 4 -0.508 -10.407 -0.906
27 HB3 PHE 4 HB1 PHE 4 0.094 -8.825 -1.363
28 HD1 PHE 4 HD2 PHE 4 -0.683 -6.815 -0.032
29 HD2 PHE 4 HD1 PHE 4 -1.247 -10.830 1.266
30 HE1 PHE 4 HE2 PHE 4 -1.019 -6.019 2.273
31 HE2 PHE 4 HE1 PHE 4 -1.589 -10.041 3.572
32 HZ PHE 4 HZ PHE 4 -1.474 -7.634 4.076
33 H THR 5 HN THR 5 -1.887 -7.276 -3.470
34 HA THR 5 HA THR 5 -0.609 -8.856 -5.592
35 HB THR 5 HB THR 5 -1.835 -7.267 -7.191
36 HG1 THR 5 HG1 THR 5 -3.794 -7.111 -5.170
37 HG21 THR 5 HG21 THR 5 -3.832 -8.698 -7.259
38 HG22 THR 5 HG22 THR 5 -3.406 -9.348 -5.676
39 HG23 THR 5 HG23 THR 5 -2.355 -9.639 -7.063
40 H GLN 6 HN GLN 6 1.188 -7.969 -6.396
41 HA GLN 6 HA GLN 6 2.409 -5.830 -5.040
42 HB2 GLN 6 HB2 GLN 6 3.415 -7.804 -6.417
43 HB3 GLN 6 HB1 GLN 6 3.279 -6.692 -7.771
44 HG2 GLN 6 HG2 GLN 6 4.593 -5.042 -6.378
45 HG3 GLN 6 HG1 GLN 6 4.910 -6.377 -5.272
46 HE21 GLN 6 HE21 GLN 6 7.098 -6.419 -5.621
47 HE22 GLN 6 HE22 GLN 6 7.801 -6.941 -7.114
48 H ILE 7 HN ILE 7 2.547 -3.687 -5.467
49 HA ILE 7 HA ILE 7 0.544 -2.712 -7.334
50 HB ILE 7 HB ILE 7 2.268 -1.139 -5.414
51 HG12 ILE 7 HG12 ILE 7 -0.570 -2.137 -5.084
52 HG13 ILE 7 HG11 ILE 7 0.842 -2.785 -4.258
53 HG21 ILE 7 HG21 ILE 7 1.377 0.193 -7.248
54 HG22 ILE 7 HG22 ILE 7 0.568 0.608 -5.730
55 HG23 ILE 7 HG23 ILE 7 -0.247 -0.413 -6.917
56 HD11 ILE 7 HD11 ILE 7 -0.375 -1.310 -2.792
57 HD12 ILE 7 HD12 ILE 7 -0.265 0.003 -3.974
58 HD13 ILE 7 HD13 ILE 7 1.192 -0.606 -3.190
59 H SER 8 HN SER 8 0.964 -1.981 -9.269
60 HA SER 8 HA SER 8 3.562 -1.990 -10.354
61 HB2 SER 8 HB2 SER 8 1.620 -2.435 -11.755
62 HB3 SER 8 HB1 SER 8 0.983 -0.826 -11.429
63 HG SER 8 HG SER 8 3.433 -1.390 -12.763
64 H GLY 9 HN GLY 9 5.096 -0.550 -10.065
65 HA2 GLY 9 HA2 GLY 9 5.917 1.655 -10.492
66 HA3 GLY 9 HA1 GLY 9 4.352 2.291 -10.012
67 H TYR 10 HN TYR 10 5.704 -0.195 -8.024
68 HA TYR 10 HA TYR 10 6.870 1.802 -6.218
69 HB2 TYR 10 HB2 TYR 10 4.645 -0.106 -5.539
70 HB3 TYR 10 HB1 TYR 10 5.764 0.432 -4.296
71 HD1 TYR 10 HD2 TYR 10 6.185 3.138 -4.521
72 HD2 TYR 10 HD1 TYR 10 2.645 1.034 -5.565
73 HE1 TYR 10 HE2 TYR 10 4.886 5.201 -4.239
74 HE2 TYR 10 HE1 TYR 10 1.328 3.089 -5.287
75 HH TYR 10 HH TYR 10 1.622 5.305 -3.934
76 H VAL 11 HN VAL 11 8.179 0.826 -4.482
77 HA VAL 11 HA VAL 11 10.131 -0.816 -5.564
78 HB VAL 11 HB VAL 11 10.731 0.622 -3.780
79 HG11 VAL 11 HG11 VAL 11 8.864 -0.909 -1.978
80 HG12 VAL 11 HG12 VAL 11 8.544 0.685 -2.655
81 HG13 VAL 11 HG13 VAL 11 9.877 0.461 -1.523
82 HG21 VAL 11 HG21 VAL 11 10.879 -2.228 -2.815
83 HG22 VAL 11 HG22 VAL 11 11.857 -0.891 -2.208
84 HG23 VAL 11 HG23 VAL 11 12.026 -1.422 -3.882
85 H ASN 12 HN ASN 12 7.721 -1.730 -3.065
86 HA ASN 12 HA ASN 12 7.244 -4.243 -4.313
87 HB2 ASN 12 HB2 ASN 12 9.520 -4.459 -3.032
88 HB3 ASN 12 HB1 ASN 12 8.511 -4.522 -1.606
89 HD21 ASN 12 HD21 ASN 12 9.190 -6.629 -1.200
90 HD22 ASN 12 HD22 ASN 12 8.591 -7.967 -2.110
91 H ALA 13 HN ALA 13 5.396 -2.571 -3.909
92 HA ALA 13 HA ALA 13 4.328 -2.837 -1.169
93 HB1 ALA 13 HB1 ALA 13 3.513 -0.959 -3.416
94 HB2 ALA 13 HB2 ALA 13 4.577 -0.536 -2.073
95 HB3 ALA 13 HB3 ALA 13 2.889 -0.950 -1.766
96 H PHE 14 HN PHE 14 2.243 -3.685 -0.924
97 HA PHE 14 HA PHE 14 1.119 -4.854 -3.351
98 HB2 PHE 14 HB2 PHE 14 1.442 -6.286 -0.708
99 HB3 PHE 14 HB1 PHE 14 0.580 -6.908 -2.093
100 HD1 PHE 14 HD1 PHE 14 3.977 -5.653 -1.172
101 HD2 PHE 14 HD2 PHE 14 1.659 -8.347 -3.513
102 HE1 PHE 14 HE1 PHE 14 6.049 -6.704 -1.996
103 HE2 PHE 14 HE2 PHE 14 3.721 -9.404 -4.339
104 HZ PHE 14 HZ PHE 14 5.912 -8.590 -3.576
105 H GLY 15 HN GLY 15 -0.987 -4.704 -3.541
106 HA2 GLY 15 HA2 GLY 15 -2.483 -3.703 -1.218
107 HA3 GLY 15 HA1 GLY 15 -2.899 -3.349 -2.878
108 H SER 16 HN SER 16 -3.339 -5.400 -0.259
109 HA SER 16 HA SER 16 -4.426 -7.588 -1.848
110 HB2 SER 16 HB2 SER 16 -2.905 -7.911 0.170
111 HB3 SER 16 HB1 SER 16 -4.209 -7.328 1.121
112 HG SER 16 HG SER 16 -5.445 -9.026 0.611
113 H GLN 17 HN GLN 17 -6.552 -7.456 -2.375
114 HA GLN 17 HA GLN 17 -8.184 -5.534 -0.957
115 HB2 GLN 17 HB2 GLN 17 -9.715 -5.693 -2.703
116 HB3 GLN 17 HB1 GLN 17 -8.150 -5.839 -3.474
117 HG2 GLN 17 HG2 GLN 17 -8.373 -8.245 -3.485
118 HG3 GLN 17 HG1 GLN 17 -9.948 -8.116 -2.738
119 HE21 GLN 17 HE21 GLN 17 -11.710 -7.447 -3.979
120 HE22 GLN 17 HE22 GLN 17 -11.643 -7.357 -5.703
121 H ARG 18 HN ARG 18 -10.088 -5.956 -0.006
122 HA ARG 18 HA ARG 18 -10.821 -8.670 0.742
123 HB2 ARG 18 HB2 ARG 18 -9.058 -8.115 2.367
124 HB3 ARG 18 HB1 ARG 18 -9.899 -6.632 2.788
125 HG2 ARG 18 HG2 ARG 18 -10.275 -8.258 4.504
126 HG3 ARG 18 HG1 ARG 18 -11.787 -7.983 3.644
127 HD2 ARG 18 HD2 ARG 18 -11.177 -10.045 2.267
128 HD3 ARG 18 HD1 ARG 18 -9.948 -10.356 3.492
129 HE ARG 18 HE ARG 18 -12.784 -10.067 4.236
130 HH11 ARG 18 HH11 ARG 18 -9.825 -11.953 4.250
131 HH12 ARG 18 HH12 ARG 18 -10.482 -13.196 5.261
132 HH21 ARG 18 HH21 ARG 18 -13.633 -11.691 5.579
133 HH22 ARG 18 HH22 ARG 18 -12.642 -13.046 6.023
134 H GLY 19 HN GLY 19 -12.653 -7.863 -0.520
135 HA2 GLY 19 HA2 GLY 19 -14.758 -6.979 -0.749
136 HA3 GLY 19 HA1 GLY 19 -14.874 -7.205 0.986
137 H SER 20 HN SER 20 -13.837 -4.953 -1.529
138 HA SER 20 HA SER 20 -14.132 -2.714 -1.735
139 HB2 SER 20 HB2 SER 20 -15.434 -2.824 0.990
140 HB3 SER 20 HB1 SER 20 -15.462 -1.448 -0.111
141 HG SER 20 HG SER 20 -16.282 -3.653 -1.402
142 H VAL 21 HN VAL 21 -13.149 -3.501 1.622
143 HA VAL 21 HA VAL 21 -11.328 -1.323 1.682
144 HB VAL 21 HB VAL 21 -11.855 -1.604 3.793
145 HG11 VAL 21 HG11 VAL 21 -12.345 -4.471 3.253
146 HG12 VAL 21 HG12 VAL 21 -13.506 -3.146 3.342
147 HG13 VAL 21 HG13 VAL 21 -12.639 -3.654 4.790
148 HG21 VAL 21 HG21 VAL 21 -10.315 -2.755 5.138
149 HG22 VAL 21 HG22 VAL 21 -9.439 -2.199 3.712
150 HG23 VAL 21 HG23 VAL 21 -9.927 -3.891 3.844
151 H LEU 22 HN LEU 22 -9.194 -1.270 1.420
152 HA LEU 22 HA LEU 22 -8.017 -3.635 0.112
153 HB2 LEU 22 HB2 LEU 22 -8.549 -1.234 -0.995
154 HB3 LEU 22 HB1 LEU 22 -6.954 -0.900 -0.359
155 HG LEU 22 HG LEU 22 -6.491 -1.531 -2.527
156 HD11 LEU 22 HD11 LEU 22 -6.467 -4.262 -1.319
157 HD12 LEU 22 HD12 LEU 22 -5.349 -2.995 -0.795
158 HD13 LEU 22 HD13 LEU 22 -5.333 -3.548 -2.473
159 HD21 LEU 22 HD21 LEU 22 -8.791 -2.170 -3.104
160 HD22 LEU 22 HD22 LEU 22 -8.524 -3.739 -2.343
161 HD23 LEU 22 HD23 LEU 22 -7.591 -3.279 -3.765
162 H THR 23 HN THR 23 -6.079 -4.370 0.896
163 HA THR 23 HA THR 23 -4.826 -2.889 3.107
164 HB THR 23 HB THR 23 -4.183 -5.674 2.098
165 HG1 THR 23 HG1 THR 23 -6.286 -5.356 3.180
166 HG21 THR 23 HG21 THR 23 -2.333 -4.350 3.240
167 HG22 THR 23 HG22 THR 23 -2.755 -5.900 3.971
168 HG23 THR 23 HG23 THR 23 -3.331 -4.400 4.701
169 H VAL 24 HN VAL 24 -3.204 -1.577 2.614
170 HA VAL 24 HA VAL 24 -1.708 -2.122 0.133
171 HB VAL 24 HB VAL 24 -1.367 0.600 0.768
172 HG11 VAL 24 HG11 VAL 24 -1.495 -0.347 -1.478
173 HG12 VAL 24 HG12 VAL 24 -2.677 0.951 -1.293
174 HG13 VAL 24 HG13 VAL 24 -3.198 -0.734 -1.234
175 HG21 VAL 24 HG21 VAL 24 -3.511 1.509 1.058
176 HG22 VAL 24 HG22 VAL 24 -3.319 0.268 2.294
177 HG23 VAL 24 HG23 VAL 24 -4.287 -0.063 0.857
178 H LYS 25 HN LYS 25 0.107 -3.038 0.802
179 HA LYS 25 HA LYS 25 1.441 -1.894 3.141
180 HB2 LYS 25 HB2 LYS 25 2.533 -4.036 3.458
181 HB3 LYS 25 HB1 LYS 25 0.793 -4.205 3.480
182 HG2 LYS 25 HG2 LYS 25 0.754 -5.313 1.436
183 HG3 LYS 25 HG1 LYS 25 2.364 -4.741 0.985
184 HD2 LYS 25 HD2 LYS 25 3.323 -6.083 2.818
185 HD3 LYS 25 HD1 LYS 25 1.712 -6.675 3.204
186 HE2 LYS 25 HE2 LYS 25 1.566 -7.765 1.043
187 HE3 LYS 25 HE1 LYS 25 3.130 -7.095 0.574
188 HZ1 LYS 25 HZ1 LYS 25 3.270 -9.413 1.327
189 HZ2 LYS 25 HZ2 LYS 25 2.704 -8.955 2.852
190 HZ3 LYS 25 HZ3 LYS 25 4.196 -8.377 2.292
191 H VAL 26 HN VAL 26 3.848 -1.962 3.098
192 HA VAL 26 HA VAL 26 4.911 -1.753 0.354
193 HB VAL 26 HB VAL 26 6.578 -0.073 1.587
194 HG11 VAL 26 HG11 VAL 26 3.882 0.659 0.484
195 HG12 VAL 26 HG12 VAL 26 5.380 0.436 -0.423
196 HG13 VAL 26 HG13 VAL 26 5.233 1.777 0.721
197 HG21 VAL 26 HG21 VAL 26 5.877 0.442 3.641
198 HG22 VAL 26 HG22 VAL 26 4.274 -0.222 3.363
199 HG23 VAL 26 HG23 VAL 26 4.646 1.413 2.831
200 H GLU 27 HN GLU 27 6.707 -3.005 -0.046
201 HA GLU 27 HA GLU 27 8.068 -3.989 2.367
202 HB2 GLU 27 HB2 GLU 27 7.747 -5.485 -0.233
203 HB3 GLU 27 HB1 GLU 27 8.596 -6.063 1.195
204 HG2 GLU 27 HG2 GLU 27 6.430 -5.796 2.432
205 HG3 GLU 27 HG1 GLU 27 5.673 -5.537 0.875
206 H ASN 28 HN ASN 28 10.317 -4.349 2.231
207 HA ASN 28 HA ASN 28 11.600 -2.369 0.530
208 HB2 ASN 28 HB2 ASN 28 11.908 -2.676 3.086
209 HB3 ASN 28 HB1 ASN 28 12.957 -3.975 2.610
210 HD21 ASN 28 HD21 ASN 28 13.658 -1.611 4.059
211 HD22 ASN 28 HD22 ASN 28 14.839 -0.774 3.114
212 H ASP 29 HN ASP 29 14.072 -3.268 0.092
213 HA ASP 29 HA ASP 29 13.718 -5.245 -1.954
214 HB2 ASP 29 HB2 ASP 29 15.387 -3.471 -2.207
215 HB3 ASP 29 HB1 ASP 29 16.225 -4.022 -0.762
216 H GLU 30 HN GLU 30 14.306 -5.224 1.338
217 HA GLU 30 HA GLU 30 15.671 -7.715 1.602
218 HB2 GLU 30 HB2 GLU 30 15.426 -5.570 3.149
219 HB3 GLU 30 HB1 GLU 30 14.163 -6.560 3.828
220 HG2 GLU 30 HG2 GLU 30 16.193 -6.915 5.064
221 HG3 GLU 30 HG1 GLU 30 15.790 -8.378 4.164
222 H GLY 31 HN GLY 31 12.546 -6.901 0.844
223 HA2 GLY 31 HA2 GLY 31 10.774 -8.358 0.452
224 HA3 GLY 31 HA1 GLY 31 11.645 -9.617 1.315
225 H TRP 32 HN TRP 32 11.868 -7.091 3.324
226 HA TRP 32 HA TRP 32 9.778 -8.024 5.029
227 HB2 TRP 32 HB2 TRP 32 11.754 -5.814 5.241
228 HB3 TRP 32 HB1 TRP 32 10.724 -6.301 6.523
229 HD1 TRP 32 HD1 TRP 32 13.948 -6.265 6.440
230 HE1 TRP 32 HE1 TRP 32 15.193 -8.438 7.108
231 HE3 TRP 32 HE3 TRP 32 10.166 -9.547 5.765
232 HZ2 TRP 32 HZ2 TRP 32 14.593 -11.204 7.319
233 HZ3 TRP 32 HZ3 TRP 32 10.534 -11.944 6.215
234 HH2 TRP 32 HH2 TRP 32 12.713 -12.753 6.978
235 H THR 33 HN THR 33 7.795 -7.093 5.312
236 HA THR 33 HA THR 33 7.150 -4.710 3.834
237 HB THR 33 HB THR 33 5.392 -5.718 6.039
238 HG1 THR 33 HG1 THR 33 5.934 -7.031 3.575
239 HG21 THR 33 HG21 THR 33 3.624 -5.013 4.525
240 HG22 THR 33 HG22 THR 33 4.803 -4.658 3.250
241 HG23 THR 33 HG23 THR 33 4.782 -3.703 4.740
242 H LEU 34 HN LEU 34 7.780 -2.857 4.421
243 HA LEU 34 HA LEU 34 8.932 -2.360 6.961
244 HB2 LEU 34 HB2 LEU 34 8.252 -0.556 4.649
245 HB3 LEU 34 HB1 LEU 34 9.184 -0.060 6.041
246 HG LEU 34 HG LEU 34 9.954 -1.904 3.802
247 HD11 LEU 34 HD11 LEU 34 10.590 0.429 3.652
248 HD12 LEU 34 HD12 LEU 34 12.016 -0.586 3.873
249 HD13 LEU 34 HD13 LEU 34 11.373 0.340 5.229
250 HD21 LEU 34 HD21 LEU 34 10.365 -3.283 5.710
251 HD22 LEU 34 HD22 LEU 34 11.143 -1.953 6.570
252 HD23 LEU 34 HD23 LEU 34 11.914 -2.647 5.145
253 H VAL 35 HN VAL 35 6.081 -1.045 5.310
254 HA VAL 35 HA VAL 35 4.688 -1.213 7.861
255 HB VAL 35 HB VAL 35 5.472 1.102 7.782
256 HG11 VAL 35 HG11 VAL 35 4.469 2.682 6.139
257 HG12 VAL 35 HG12 VAL 35 3.872 1.277 5.249
258 HG13 VAL 35 HG13 VAL 35 5.608 1.525 5.440
259 HG21 VAL 35 HG21 VAL 35 3.366 2.202 8.255
260 HG22 VAL 35 HG22 VAL 35 3.394 0.572 8.933
261 HG23 VAL 35 HG23 VAL 35 2.495 0.895 7.451
262 H GLU 36 HN GLU 36 2.348 -1.028 7.591
263 HA GLU 36 HA GLU 36 1.342 -1.573 4.923
264 HB2 GLU 36 HB2 GLU 36 1.877 -3.774 5.439
265 HB3 GLU 36 HB1 GLU 36 1.503 -3.578 7.131
266 HG2 GLU 36 HG2 GLU 36 -0.881 -3.464 6.565
267 HG3 GLU 36 HG1 GLU 36 -0.465 -3.767 4.878
268 H GLU 37 HN GLU 37 -0.744 -0.890 4.664
269 HA GLU 37 HA GLU 37 -2.180 -0.074 7.103
270 HB2 GLU 37 HB2 GLU 37 -1.073 1.836 5.811
271 HB3 GLU 37 HB1 GLU 37 -2.248 1.505 4.551
272 HG2 GLU 37 HG2 GLU 37 -2.878 3.318 6.125
273 HG3 GLU 37 HG1 GLU 37 -4.063 2.029 5.973
274 H ASP 38 HN ASP 38 -4.452 -0.152 6.975
275 HA ASP 38 HA ASP 38 -5.484 -1.406 4.522
276 HB2 ASP 38 HB2 ASP 38 -7.301 -2.394 5.831
277 HB3 ASP 38 HB1 ASP 38 -5.733 -2.941 6.391
278 H PHE 39 HN PHE 39 -7.142 -0.514 3.526
279 HA PHE 39 HA PHE 39 -8.297 1.941 4.675
280 HB2 PHE 39 HB2 PHE 39 -7.242 1.512 1.885
281 HB3 PHE 39 HB1 PHE 39 -8.285 2.847 2.320
282 HD1 PHE 39 HD1 PHE 39 -7.503 4.578 3.833
283 HD2 PHE 39 HD2 PHE 39 -4.883 1.559 2.386
284 HE1 PHE 39 HE1 PHE 39 -5.577 6.010 4.377
285 HE2 PHE 39 HE2 PHE 39 -2.930 2.955 2.947
286 HZ PHE 39 HZ PHE 39 -3.288 5.191 3.953
287 H ASP 40 HN ASP 40 -10.423 1.499 4.928
288 HA ASP 40 HA ASP 40 -11.805 -0.093 2.891
289 HB2 ASP 40 HB2 ASP 40 -13.590 -0.312 4.415
290 HB3 ASP 40 HB1 ASP 40 -12.127 -0.536 5.357
291 H ARG 41 HN ARG 41 -13.467 0.757 1.635
292 HA ARG 41 HA ARG 41 -12.850 3.437 0.865
293 HB2 ARG 41 HB2 ARG 41 -14.388 3.101 -0.970
294 HB3 ARG 41 HB1 ARG 41 -13.366 1.684 -0.774
295 HG2 ARG 41 HG2 ARG 41 -15.165 0.499 0.324
296 HG3 ARG 41 HG1 ARG 41 -16.196 1.927 0.229
297 HD2 ARG 41 HD2 ARG 41 -16.031 1.830 -2.233
298 HD3 ARG 41 HD1 ARG 41 -15.086 0.351 -2.091
299 HE ARG 41 HE ARG 41 -17.211 -0.438 -0.814
300 HH11 ARG 41 HH11 ARG 41 -17.168 1.675 -3.605
301 HH12 ARG 41 HH12 ARG 41 -18.665 1.075 -4.243
302 HH21 ARG 41 HH21 ARG 41 -19.190 -1.224 -1.638
303 HH22 ARG 41 HH22 ARG 41 -19.816 -0.583 -3.125
304 H ALA 42 HN ALA 42 -14.917 2.297 3.203
305 HA ALA 42 HA ALA 42 -17.074 4.153 2.853
306 HB1 ALA 42 HB1 ALA 42 -16.264 2.571 5.289
307 HB2 ALA 42 HB2 ALA 42 -17.393 2.041 4.042
308 HB3 ALA 42 HB3 ALA 42 -17.794 3.420 5.065
309 H ASP 43 HN ASP 43 -13.895 4.483 3.869
310 HA ASP 43 HA ASP 43 -14.301 6.536 5.858
311 HB2 ASP 43 HB2 ASP 43 -12.263 4.933 5.658
312 HB3 ASP 43 HB1 ASP 43 -11.739 5.992 4.366
313 H TYR 44 HN TYR 44 -14.067 6.294 2.455
314 HA TYR 44 HA TYR 44 -13.336 9.066 2.135
315 HB2 TYR 44 HB2 TYR 44 -13.223 6.716 0.280
316 HB3 TYR 44 HB1 TYR 44 -12.738 8.335 -0.124
317 HD1 TYR 44 HD1 TYR 44 -12.118 5.692 2.350
318 HD2 TYR 44 HD2 TYR 44 -10.480 8.995 0.236
319 HE1 TYR 44 HE1 TYR 44 -9.958 5.257 3.383
320 HE2 TYR 44 HE2 TYR 44 -8.323 8.558 1.243
321 HH TYR 44 HH TYR 44 -7.347 7.512 3.122
322 H GLY 45 HN GLY 45 -14.310 10.039 0.112
323 HA2 GLY 45 HA2 GLY 45 -17.188 9.451 0.114
324 HA3 GLY 45 HA1 GLY 45 -16.483 11.008 -0.283
325 H SER 46 HN SER 46 -14.420 9.172 -1.762
326 HA SER 46 HA SER 46 -16.032 8.327 -4.018
327 HB2 SER 46 HB2 SER 46 -14.249 9.655 -5.451
328 HB3 SER 46 HB1 SER 46 -15.722 10.431 -4.891
329 HG SER 46 HG SER 46 -14.378 11.064 -3.006
330 H ASP 47 HN ASP 47 -14.872 7.041 -5.550
331 HA ASP 47 HA ASP 47 -12.919 5.332 -4.452
332 HB2 ASP 47 HB2 ASP 47 -14.351 4.486 -6.181
333 HB3 ASP 47 HB1 ASP 47 -13.823 5.736 -7.305
334 HA PRO 48 HA PRO 48 -9.827 7.867 -7.390
335 HB2 PRO 48 HB2 PRO 48 -10.503 10.558 -7.222
336 HB3 PRO 48 HB1 PRO 48 -10.784 9.527 -8.607
337 HG2 PRO 48 HG2 PRO 48 -12.656 10.293 -6.433
338 HG3 PRO 48 HG1 PRO 48 -12.966 10.163 -8.169
339 HD2 PRO 48 HD2 PRO 48 -13.776 8.245 -6.542
340 HD3 PRO 48 HD1 PRO 48 -13.042 7.831 -8.106
341 H GLU 49 HN GLU 49 -11.492 9.615 -4.817
342 HA GLU 49 HA GLU 49 -9.391 10.715 -3.387
343 HB2 GLU 49 HB2 GLU 49 -11.946 10.659 -2.819
344 HB3 GLU 49 HB1 GLU 49 -11.524 9.209 -1.955
345 HG2 GLU 49 HG2 GLU 49 -9.801 10.510 -0.744
346 HG3 GLU 49 HG1 GLU 49 -10.469 11.949 -1.470
347 H PHE 50 HN PHE 50 -10.828 7.569 -3.089
348 HA PHE 50 HA PHE 50 -9.299 6.590 -1.035
349 HB2 PHE 50 HB2 PHE 50 -11.401 5.608 -1.818
350 HB3 PHE 50 HB1 PHE 50 -10.625 5.137 -3.305
351 HD1 PHE 50 HD2 PHE 50 -10.622 4.540 0.339
352 HD2 PHE 50 HD1 PHE 50 -9.504 3.127 -3.507
353 HE1 PHE 50 HE2 PHE 50 -10.017 2.362 1.318
354 HE2 PHE 50 HE1 PHE 50 -8.911 0.948 -2.546
355 HZ PHE 50 HZ PHE 50 -9.165 0.564 -0.127
356 H VAL 51 HN VAL 51 -9.014 5.942 -4.507
357 HA VAL 51 HA VAL 51 -6.696 4.362 -4.304
358 HB VAL 51 HB VAL 51 -6.494 4.425 -6.654
359 HG11 VAL 51 HG11 VAL 51 -8.610 3.804 -7.391
360 HG12 VAL 51 HG12 VAL 51 -9.420 4.963 -6.334
361 HG13 VAL 51 HG13 VAL 51 -8.660 3.515 -5.648
362 HG21 VAL 51 HG21 VAL 51 -6.392 6.814 -7.030
363 HG22 VAL 51 HG22 VAL 51 -8.110 6.970 -6.663
364 HG23 VAL 51 HG23 VAL 51 -7.592 6.086 -8.099
365 H ALA 52 HN ALA 52 -7.088 7.843 -4.734
366 HA ALA 52 HA ALA 52 -4.361 8.444 -5.184
367 HB1 ALA 52 HB1 ALA 52 -5.019 10.745 -4.517
368 HB2 ALA 52 HB2 ALA 52 -6.615 10.119 -4.084
369 HB3 ALA 52 HB3 ALA 52 -6.054 10.037 -5.755
370 H GLU 53 HN GLU 53 -6.379 8.678 -2.283
371 HA GLU 53 HA GLU 53 -4.383 9.470 -0.492
372 HB2 GLU 53 HB2 GLU 53 -6.834 9.671 -0.170
373 HB3 GLU 53 HB1 GLU 53 -6.899 7.936 0.001
374 HG2 GLU 53 HG2 GLU 53 -6.949 9.295 2.132
375 HG3 GLU 53 HG1 GLU 53 -5.852 7.946 2.046
376 H VAL 54 HN VAL 54 -5.476 6.332 -1.529
377 HA VAL 54 HA VAL 54 -4.305 4.812 0.564
378 HB VAL 54 HB VAL 54 -5.533 4.169 -2.096
379 HG11 VAL 54 HG11 VAL 54 -3.577 2.633 -1.726
380 HG12 VAL 54 HG12 VAL 54 -5.152 1.876 -1.939
381 HG13 VAL 54 HG13 VAL 54 -4.458 2.021 -0.331
382 HG21 VAL 54 HG21 VAL 54 -6.193 3.341 0.716
383 HG22 VAL 54 HG22 VAL 54 -7.140 2.972 -0.724
384 HG23 VAL 54 HG23 VAL 54 -6.969 4.641 -0.183
385 H SER 55 HN SER 55 -3.364 5.169 -2.868
386 HA SER 55 HA SER 55 -0.960 3.699 -2.449
387 HB2 SER 55 HB2 SER 55 -0.399 4.408 -4.762
388 HB3 SER 55 HB1 SER 55 -2.001 3.687 -4.633
389 HG SER 55 HG SER 55 -2.912 5.559 -5.091
390 H SER 56 HN SER 56 -1.865 7.035 -2.217
391 HA SER 56 HA SER 56 0.793 8.073 -2.286
392 HB2 SER 56 HB2 SER 56 -1.258 9.403 -2.831
393 HB3 SER 56 HB1 SER 56 -1.698 9.342 -1.127
394 HG SER 56 HG SER 56 0.587 10.268 -0.891
395 H TYR 57 HN TYR 57 -1.263 6.676 0.139
396 HA TYR 57 HA TYR 57 0.110 7.784 2.379
397 HB2 TYR 57 HB2 TYR 57 -2.259 6.870 2.432
398 HB3 TYR 57 HB1 TYR 57 -1.525 5.277 2.353
399 HD1 TYR 57 HD1 TYR 57 -1.255 8.407 4.331
400 HD2 TYR 57 HD2 TYR 57 -1.052 4.165 4.318
401 HE1 TYR 57 HE1 TYR 57 -0.880 8.420 6.762
402 HE2 TYR 57 HE2 TYR 57 -0.686 4.163 6.746
403 HH TYR 57 HH TYR 57 -1.196 6.880 8.682
404 H LEU 58 HN LEU 58 0.000 4.543 0.930
405 HA LEU 58 HA LEU 58 2.126 3.475 2.397
406 HB2 LEU 58 HB2 LEU 58 2.196 1.724 0.810
407 HB3 LEU 58 HB1 LEU 58 0.524 2.220 0.940
408 HG LEU 58 HG LEU 58 0.993 3.592 -1.207
409 HD11 LEU 58 HD11 LEU 58 2.698 2.660 -2.649
410 HD12 LEU 58 HD12 LEU 58 3.219 1.577 -1.355
411 HD13 LEU 58 HD13 LEU 58 3.416 3.322 -1.185
412 HD21 LEU 58 HD21 LEU 58 0.905 0.599 -1.247
413 HD22 LEU 58 HD22 LEU 58 0.474 1.664 -2.583
414 HD23 LEU 58 HD23 LEU 58 -0.476 1.682 -1.099
415 H LYS 59 HN LYS 59 2.105 5.505 -0.496
416 HA LYS 59 HA LYS 59 4.797 5.400 -1.199
417 HB2 LYS 59 HB2 LYS 59 2.882 6.499 -2.423
418 HB3 LYS 59 HB1 LYS 59 3.001 7.826 -1.278
419 HG2 LYS 59 HG2 LYS 59 5.348 8.168 -2.026
420 HG3 LYS 59 HG1 LYS 59 5.057 6.931 -3.252
421 HD2 LYS 59 HD2 LYS 59 3.249 8.253 -4.198
422 HD3 LYS 59 HD1 LYS 59 3.465 9.469 -2.943
423 HE2 LYS 59 HE2 LYS 59 5.768 9.849 -3.792
424 HE3 LYS 59 HE1 LYS 59 5.422 8.730 -5.109
425 HZ1 LYS 59 HZ1 LYS 59 5.086 10.986 -5.836
426 HZ2 LYS 59 HZ2 LYS 59 4.014 11.284 -4.565
427 HZ3 LYS 59 HZ3 LYS 59 3.591 10.194 -5.784
428 H ARG 60 HN ARG 60 3.086 7.591 0.974
429 HA ARG 60 HA ARG 60 5.402 8.988 1.836
430 HB2 ARG 60 HB2 ARG 60 3.732 10.405 2.139
431 HB3 ARG 60 HB1 ARG 60 2.552 9.115 2.131
432 HG2 ARG 60 HG2 ARG 60 2.655 8.828 4.417
433 HG3 ARG 60 HG1 ARG 60 4.210 9.659 4.546
434 HD2 ARG 60 HD2 ARG 60 3.121 11.742 3.864
435 HD3 ARG 60 HD1 ARG 60 1.570 10.908 3.822
436 HE ARG 60 HE ARG 60 2.979 10.777 6.350
437 HH11 ARG 60 HH11 ARG 60 0.562 12.442 4.438
438 HH12 ARG 60 HH12 ARG 60 -0.163 13.216 5.808
439 HH21 ARG 60 HH21 ARG 60 2.021 11.802 8.149
440 HH22 ARG 60 HH22 ARG 60 0.667 12.859 7.912
441 H ASN 61 HN ASN 61 4.208 5.935 2.611
442 HA ASN 61 HA ASN 61 5.167 6.089 5.375
443 HB2 ASN 61 HB2 ASN 61 2.853 5.040 4.355
444 HB3 ASN 61 HB1 ASN 61 3.854 3.623 4.525
445 HD21 ASN 61 HD21 ASN 61 5.324 4.704 6.807
446 HD22 ASN 61 HD22 ASN 61 4.230 4.645 8.145
447 H GLY 62 HN GLY 62 6.171 4.951 2.330
448 HA2 GLY 62 HA2 GLY 62 8.543 3.841 2.975
449 HA3 GLY 62 HA1 GLY 62 7.435 2.547 3.343
450 H GLY 63 HN GLY 63 5.923 3.977 0.927
451 HA2 GLY 63 HA2 GLY 63 6.888 2.033 -0.976
452 HA3 GLY 63 HA1 GLY 63 5.482 3.071 -1.156
453 H ILE 64 HN ILE 64 8.668 2.518 -1.998
454 HA ILE 64 HA ILE 64 9.081 5.195 -3.054
455 HB ILE 64 HB ILE 64 10.774 2.727 -3.507
456 HG12 ILE 64 HG12 ILE 64 10.619 3.180 -1.116
457 HG13 ILE 64 HG11 ILE 64 12.223 3.600 -1.705
458 HG21 ILE 64 HG21 ILE 64 11.409 5.661 -3.792
459 HG22 ILE 64 HG22 ILE 64 11.132 4.524 -5.112
460 HG23 ILE 64 HG23 ILE 64 12.535 4.328 -4.056
461 HD11 ILE 64 HD11 ILE 64 11.610 5.955 -1.707
462 HD12 ILE 64 HD12 ILE 64 11.373 5.240 -0.113
463 HD13 ILE 64 HD13 ILE 64 9.986 5.539 -1.159
464 H LYS 65 HN LYS 65 8.433 5.736 -5.080
465 HA LYS 65 HA LYS 65 7.014 4.053 -6.751
466 HB2 LYS 65 HB2 LYS 65 8.537 6.546 -7.337
467 HB3 LYS 65 HB1 LYS 65 7.515 5.726 -8.513
468 HG2 LYS 65 HG2 LYS 65 6.423 6.444 -5.837
469 HG3 LYS 65 HG1 LYS 65 6.552 7.639 -7.101
470 HD2 LYS 65 HD2 LYS 65 5.231 6.196 -8.601
471 HD3 LYS 65 HD1 LYS 65 5.066 5.038 -7.275
472 HE2 LYS 65 HE2 LYS 65 3.927 6.749 -5.935
473 HE3 LYS 65 HE1 LYS 65 4.070 7.889 -7.272
474 HZ1 LYS 65 HZ1 LYS 65 2.701 6.413 -8.617
475 HZ2 LYS 65 HZ2 LYS 65 1.883 6.876 -7.215
476 HZ3 LYS 65 HZ3 LYS 65 2.557 5.331 -7.328
477 H ASP 66 HN ASP 66 7.702 3.491 -9.062
478 HA ASP 66 HA ASP 66 9.547 1.495 -9.092
479 HB2 ASP 66 HB2 ASP 66 7.963 1.879 -10.926
480 HB3 ASP 66 HB1 ASP 66 8.895 3.283 -11.440
481 H LEU 67 HN LEU 67 11.531 1.598 -8.403
482 HA LEU 67 HA LEU 67 13.701 2.828 -9.538
483 HB2 LEU 67 HB2 LEU 67 12.574 4.969 -8.940
484 HB3 LEU 67 HB1 LEU 67 12.600 4.490 -7.255
485 HG LEU 67 HG LEU 67 15.059 4.533 -7.279
486 HD11 LEU 67 HD11 LEU 67 14.730 5.539 -10.103
487 HD12 LEU 67 HD12 LEU 67 15.435 3.996 -9.621
488 HD13 LEU 67 HD13 LEU 67 16.239 5.504 -9.191
489 HD21 LEU 67 HD21 LEU 67 13.833 6.520 -6.604
490 HD22 LEU 67 HD22 LEU 67 13.754 7.061 -8.279
491 HD23 LEU 67 HD23 LEU 67 15.310 6.966 -7.456
492 H THR 68 HN THR 68 12.049 1.907 -6.594
493 HA THR 68 HA THR 68 12.602 0.618 -4.826
494 HB THR 68 HB THR 68 14.143 -1.277 -5.184
495 HG1 THR 68 HG1 THR 68 15.041 0.298 -7.222
496 HG21 THR 68 HG21 THR 68 12.182 -0.738 -7.406
497 HG22 THR 68 HG22 THR 68 11.868 -1.567 -5.882
498 HG23 THR 68 HG23 THR 68 12.916 -2.308 -7.089
499 H LYS 69 HN LYS 69 13.347 2.199 -3.443
500 HA LYS 69 HA LYS 69 16.257 2.462 -3.305
501 HB2 LYS 69 HB2 LYS 69 14.147 4.406 -2.514
502 HB3 LYS 69 HB1 LYS 69 15.826 4.589 -2.060
503 HG2 LYS 69 HG2 LYS 69 16.385 4.555 -4.501
504 HG3 LYS 69 HG1 LYS 69 14.654 4.622 -4.829
505 HD2 LYS 69 HD2 LYS 69 15.548 6.848 -4.953
506 HD3 LYS 69 HD1 LYS 69 14.542 6.727 -3.510
507 HE2 LYS 69 HE2 LYS 69 16.597 7.939 -3.028
508 HE3 LYS 69 HE1 LYS 69 16.550 6.419 -2.140
509 HZ1 LYS 69 HZ1 LYS 69 18.016 5.447 -3.805
510 HZ2 LYS 69 HZ2 LYS 69 18.727 6.811 -3.102
511 HZ3 LYS 69 HZ3 LYS 69 18.059 6.910 -4.652
512 H VAL 70 HN VAL 70 17.095 1.286 -1.731
513 HA VAL 70 HA VAL 70 15.616 0.632 0.649
514 HB VAL 70 HB VAL 70 18.575 0.292 0.102
515 HG11 VAL 70 HG11 VAL 70 18.057 0.179 2.466
516 HG12 VAL 70 HG12 VAL 70 18.450 -1.430 1.859
517 HG13 VAL 70 HG13 VAL 70 16.769 -0.985 2.155
518 HG21 VAL 70 HG21 VAL 70 16.312 -1.668 -0.286
519 HG22 VAL 70 HG22 VAL 70 18.028 -2.024 -0.479
520 HG23 VAL 70 HG23 VAL 70 17.237 -0.884 -1.565
521 H LEU 71 HN LEU 71 15.070 2.628 1.515
522 HA LEU 71 HA LEU 71 17.319 4.252 2.506
523 HB2 LEU 71 HB2 LEU 71 16.068 5.358 0.696
524 HB3 LEU 71 HB1 LEU 71 14.588 5.192 1.620
525 HG LEU 71 HG LEU 71 15.610 6.640 3.388
526 HD11 LEU 71 HD11 LEU 71 17.732 7.039 1.286
527 HD12 LEU 71 HD12 LEU 71 17.950 6.296 2.871
528 HD13 LEU 71 HD13 LEU 71 17.547 8.008 2.748
529 HD21 LEU 71 HD21 LEU 71 14.040 7.532 1.756
530 HD22 LEU 71 HD22 LEU 71 15.364 7.832 0.632
531 HD23 LEU 71 HD23 LEU 71 15.281 8.720 2.152
532 H THR 72 HN THR 72 13.823 3.860 3.052
533 HA THR 72 HA THR 72 12.562 3.706 4.928
534 HB THR 72 HB THR 72 15.100 2.913 6.371
535 HG1 THR 72 HG1 THR 72 14.899 1.432 4.774
536 HG21 THR 72 HG21 THR 72 12.191 2.334 6.959
537 HG22 THR 72 HG22 THR 72 13.219 3.456 7.849
538 HG23 THR 72 HG23 THR 72 13.568 1.728 7.878
539 H ARG 73 HN ARG 73 11.998 5.809 5.177
540 HA ARG 73 HA ARG 73 13.629 7.851 6.217
541 HB2 ARG 73 HB2 ARG 73 10.624 7.564 6.150
542 HB3 ARG 73 HB1 ARG 73 11.448 9.022 6.678
543 HG2 ARG 73 HG2 ARG 73 11.686 7.789 3.941
544 HG3 ARG 73 HG1 ARG 73 10.667 9.166 4.359
545 HD2 ARG 73 HD2 ARG 73 13.676 9.031 4.508
546 HD3 ARG 73 HD1 ARG 73 12.718 9.949 3.350
547 HE ARG 73 HE ARG 73 12.137 10.663 6.058
548 HH11 ARG 73 HH11 ARG 73 14.352 11.224 3.401
549 HH12 ARG 73 HH12 ARG 73 14.872 12.764 4.006
550 HH21 ARG 73 HH21 ARG 73 12.814 12.680 6.843
551 HH22 ARG 73 HH22 ARG 73 13.999 13.595 5.962