USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 243 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ARG N :NH3+ -163:sc= -0.0155 (180deg=-0.298) USER MOD Single : A 3 SER OG : rot 51:sc= -0.829! USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.211 K(o=-0.21,f=-2.4!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -2.03! C(o=-2!,f=-4.6!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -7.465 4.437 3.060 1.00 11.00 N ATOM 2 CA ARG A 1 -6.326 4.940 3.809 1.00 3.05 C ATOM 3 C ARG A 1 -5.451 3.780 4.289 1.00 62.23 C ATOM 4 O ARG A 1 -4.227 3.892 4.317 1.00 11.32 O ATOM 5 CB ARG A 1 -6.781 5.761 5.018 1.00 63.51 C ATOM 6 CG ARG A 1 -6.425 7.239 4.842 1.00 15.45 C ATOM 7 CD ARG A 1 -5.302 7.650 5.797 1.00 74.13 C ATOM 8 NE ARG A 1 -4.619 8.859 5.286 1.00 4.54 N ATOM 9 CZ ARG A 1 -5.038 10.121 5.518 1.00 42.31 C ATOM 10 NH1 ARG A 1 -6.143 10.349 6.260 1.00 24.14 N ATOM 11 NH2 ARG A 1 -4.351 11.127 5.012 1.00 61.35 N ATOM 0 H1 ARG A 1 -7.884 5.210 2.504 1.00 11.00 H new ATOM 0 H2 ARG A 1 -7.152 3.680 2.419 1.00 11.00 H new ATOM 0 H3 ARG A 1 -8.175 4.061 3.720 1.00 11.00 H new ATOM 0 HA ARG A 1 -5.750 5.583 3.143 1.00 3.05 H new ATOM 0 HB2 ARG A 1 -7.858 5.656 5.149 1.00 63.51 H new ATOM 0 HB3 ARG A 1 -6.310 5.375 5.922 1.00 63.51 H new ATOM 0 HG2 ARG A 1 -6.117 7.423 3.813 1.00 15.45 H new ATOM 0 HG3 ARG A 1 -7.306 7.853 5.026 1.00 15.45 H new ATOM 0 HD2 ARG A 1 -5.710 7.845 6.789 1.00 74.13 H new ATOM 0 HD3 ARG A 1 -4.586 6.835 5.902 1.00 74.13 H new ATOM 0 HE ARG A 1 -3.778 8.731 4.723 1.00 4.54 H new ATOM 0 HH11 ARG A 1 -6.667 9.565 6.649 1.00 24.14 H new ATOM 0 HH12 ARG A 1 -6.454 11.305 6.431 1.00 24.14 H new ATOM 0 HH21 ARG A 1 -3.516 10.945 4.455 1.00 61.35 H new ATOM 0 HH22 ARG A 1 -4.654 12.087 5.178 1.00 61.35 H new ATOM 24 N ARG A 2 -6.115 2.693 4.655 1.00 41.43 N ATOM 25 CA ARG A 2 -5.412 1.514 5.133 1.00 63.22 C ATOM 26 C ARG A 2 -5.423 0.420 4.063 1.00 1.13 C ATOM 27 O ARG A 2 -5.536 -0.762 4.380 1.00 64.44 O ATOM 28 CB ARG A 2 -6.053 0.972 6.412 1.00 43.10 C ATOM 29 CG ARG A 2 -5.826 1.927 7.586 1.00 31.32 C ATOM 30 CD ARG A 2 -4.342 2.006 7.950 1.00 40.13 C ATOM 31 NE ARG A 2 -4.170 2.758 9.213 1.00 73.30 N ATOM 32 CZ ARG A 2 -2.981 2.948 9.824 1.00 61.02 C ATOM 33 NH1 ARG A 2 -1.848 2.442 9.292 1.00 71.34 N ATOM 34 NH2 ARG A 2 -2.943 3.636 10.950 1.00 73.11 N ATOM 0 H ARG A 2 -7.131 2.604 4.630 1.00 41.43 H new ATOM 0 HA ARG A 2 -4.384 1.805 5.350 1.00 63.22 H new ATOM 0 HB2 ARG A 2 -7.122 0.830 6.255 1.00 43.10 H new ATOM 0 HB3 ARG A 2 -5.633 -0.006 6.647 1.00 43.10 H new ATOM 0 HG2 ARG A 2 -6.194 2.920 7.328 1.00 31.32 H new ATOM 0 HG3 ARG A 2 -6.398 1.589 8.450 1.00 31.32 H new ATOM 0 HD2 ARG A 2 -3.931 1.002 8.056 1.00 40.13 H new ATOM 0 HD3 ARG A 2 -3.788 2.494 7.148 1.00 40.13 H new ATOM 0 HE ARG A 2 -5.001 3.158 9.649 1.00 73.30 H new ATOM 0 HH11 ARG A 2 -1.886 1.911 8.422 1.00 71.34 H new ATOM 0 HH12 ARG A 2 -0.954 2.590 9.760 1.00 71.34 H new ATOM 0 HH21 ARG A 2 -3.804 4.015 11.346 1.00 73.11 H new ATOM 0 HH22 ARG A 2 -2.053 3.789 11.425 1.00 73.11 H new ATOM 47 N SER A 3 -5.304 0.855 2.817 1.00 44.33 N ATOM 48 CA SER A 3 -5.298 -0.072 1.698 1.00 53.52 C ATOM 49 C SER A 3 -3.968 -0.825 1.649 1.00 64.14 C ATOM 50 O SER A 3 -3.817 -1.779 0.887 1.00 44.14 O ATOM 51 CB SER A 3 -5.545 0.658 0.377 1.00 21.51 C ATOM 52 OG SER A 3 -6.645 0.107 -0.342 1.00 64.01 O ATOM 0 H SER A 3 -5.211 1.837 2.558 1.00 44.33 H new ATOM 0 HA SER A 3 -6.107 -0.788 1.842 1.00 53.52 H new ATOM 0 HB2 SER A 3 -5.734 1.713 0.576 1.00 21.51 H new ATOM 0 HB3 SER A 3 -4.647 0.606 -0.239 1.00 21.51 H new ATOM 0 HG SER A 3 -7.422 0.039 0.251 1.00 64.01 H new ATOM 58 N ARG A 4 -3.035 -0.368 2.472 1.00 13.22 N ATOM 59 CA ARG A 4 -1.722 -0.986 2.532 1.00 4.11 C ATOM 60 C ARG A 4 -1.673 -2.021 3.658 1.00 41.40 C ATOM 61 O ARG A 4 -0.764 -2.849 3.706 1.00 54.52 O ATOM 62 CB ARG A 4 -0.630 0.061 2.764 1.00 61.45 C ATOM 63 CG ARG A 4 -0.569 1.055 1.604 1.00 71.32 C ATOM 64 CD ARG A 4 -0.208 2.456 2.102 1.00 31.44 C ATOM 65 NE ARG A 4 1.185 2.784 1.724 1.00 64.34 N ATOM 66 CZ ARG A 4 1.638 2.813 0.454 1.00 31.53 C ATOM 67 NH1 ARG A 4 0.811 2.534 -0.576 1.00 12.51 N ATOM 68 NH2 ARG A 4 2.903 3.119 0.232 1.00 73.10 N ATOM 0 H ARG A 4 -3.163 0.423 3.103 1.00 13.22 H new ATOM 0 HA ARG A 4 -1.543 -1.476 1.575 1.00 4.11 H new ATOM 0 HB2 ARG A 4 -0.824 0.594 3.695 1.00 61.45 H new ATOM 0 HB3 ARG A 4 0.335 -0.433 2.875 1.00 61.45 H new ATOM 0 HG2 ARG A 4 0.169 0.723 0.874 1.00 71.32 H new ATOM 0 HG3 ARG A 4 -1.532 1.083 1.093 1.00 71.32 H new ATOM 0 HD2 ARG A 4 -0.892 3.190 1.675 1.00 31.44 H new ATOM 0 HD3 ARG A 4 -0.321 2.506 3.185 1.00 31.44 H new ATOM 0 HE ARG A 4 1.844 3.002 2.471 1.00 64.34 H new ATOM 0 HH11 ARG A 4 -0.165 2.299 -0.397 1.00 12.51 H new ATOM 0 HH12 ARG A 4 1.162 2.558 -1.533 1.00 12.51 H new ATOM 0 HH21 ARG A 4 3.522 3.329 1.015 1.00 73.10 H new ATOM 0 HH22 ARG A 4 3.261 3.145 -0.723 1.00 73.10 H new ATOM 81 N LYS A 5 -2.664 -1.943 4.534 1.00 31.13 N ATOM 82 CA LYS A 5 -2.746 -2.862 5.656 1.00 25.30 C ATOM 83 C LYS A 5 -3.710 -3.997 5.310 1.00 52.43 C ATOM 84 O LYS A 5 -3.443 -5.159 5.614 1.00 44.23 O ATOM 85 CB LYS A 5 -3.113 -2.112 6.939 1.00 65.21 C ATOM 86 CG LYS A 5 -2.229 -2.555 8.105 1.00 51.12 C ATOM 87 CD LYS A 5 -2.454 -1.670 9.332 1.00 42.22 C ATOM 88 CE LYS A 5 -2.146 -2.431 10.622 1.00 72.30 C ATOM 89 NZ LYS A 5 -3.218 -2.213 11.620 1.00 50.31 N ATOM 0 H LYS A 5 -3.417 -1.257 4.489 1.00 31.13 H new ATOM 0 HA LYS A 5 -1.774 -3.316 5.848 1.00 25.30 H new ATOM 0 HB2 LYS A 5 -3.002 -1.039 6.781 1.00 65.21 H new ATOM 0 HB3 LYS A 5 -4.160 -2.292 7.183 1.00 65.21 H new ATOM 0 HG2 LYS A 5 -2.446 -3.593 8.356 1.00 51.12 H new ATOM 0 HG3 LYS A 5 -1.181 -2.511 7.808 1.00 51.12 H new ATOM 0 HD2 LYS A 5 -1.820 -0.785 9.268 1.00 42.22 H new ATOM 0 HD3 LYS A 5 -3.487 -1.322 9.349 1.00 42.22 H new ATOM 0 HE2 LYS A 5 -2.050 -3.496 10.409 1.00 72.30 H new ATOM 0 HE3 LYS A 5 -1.190 -2.099 11.028 1.00 72.30 H new ATOM 0 HZ1 LYS A 5 -2.994 -2.736 12.490 1.00 50.31 H new ATOM 0 HZ2 LYS A 5 -3.291 -1.198 11.835 1.00 50.31 H new ATOM 0 HZ3 LYS A 5 -4.124 -2.551 11.236 1.00 50.31 H new ATOM 102 N ASN A 6 -4.813 -3.622 4.678 1.00 23.22 N ATOM 103 CA ASN A 6 -5.819 -4.594 4.286 1.00 41.53 C ATOM 104 C ASN A 6 -5.932 -4.619 2.761 1.00 3.14 C ATOM 105 O ASN A 6 -5.253 -5.401 2.097 1.00 51.33 O ATOM 106 CB ASN A 6 -7.191 -4.227 4.856 1.00 43.31 C ATOM 107 CG ASN A 6 -7.385 -4.829 6.250 1.00 34.01 C ATOM 108 OD1 ASN A 6 -6.639 -5.687 6.693 1.00 44.12 O ATOM 109 ND2 ASN A 6 -8.426 -4.333 6.912 1.00 51.31 N ATOM 0 H ASN A 6 -5.032 -2.658 4.428 1.00 23.22 H new ATOM 0 HA ASN A 6 -5.516 -5.567 4.673 1.00 41.53 H new ATOM 0 HB2 ASN A 6 -7.289 -3.143 4.907 1.00 43.31 H new ATOM 0 HB3 ASN A 6 -7.974 -4.587 4.188 1.00 43.31 H new ATOM 0 HD21 ASN A 6 -8.641 -4.670 7.850 1.00 51.31 H new ATOM 0 HD22 ASN A 6 -9.010 -3.616 6.481 1.00 51.31 H new ATOM 116 N GLY A 7 -6.796 -3.755 2.249 1.00 4.03 N ATOM 117 CA GLY A 7 -7.007 -3.667 0.814 1.00 10.12 C ATOM 118 C GLY A 7 -8.272 -4.421 0.399 1.00 55.24 C ATOM 119 O GLY A 7 -8.248 -5.208 -0.547 1.00 35.53 O ATOM 0 H GLY A 7 -7.359 -3.109 2.803 1.00 4.03 H new ATOM 0 HA2 GLY A 7 -7.089 -2.621 0.518 1.00 10.12 H new ATOM 0 HA3 GLY A 7 -6.145 -4.080 0.290 1.00 10.12 H new ATOM 123 N ILE A 8 -9.347 -4.154 1.127 1.00 13.44 N ATOM 124 CA ILE A 8 -10.619 -4.798 0.846 1.00 34.31 C ATOM 125 C ILE A 8 -11.686 -4.243 1.792 1.00 71.33 C ATOM 126 O ILE A 8 -12.828 -4.028 1.388 1.00 42.31 O ATOM 127 CB ILE A 8 -10.475 -6.320 0.906 1.00 64.54 C ATOM 128 CG1 ILE A 8 -11.324 -6.994 -0.174 1.00 4.34 C ATOM 129 CG2 ILE A 8 -10.802 -6.846 2.305 1.00 1.41 C ATOM 130 CD1 ILE A 8 -10.622 -6.947 -1.532 1.00 60.33 C ATOM 0 H ILE A 8 -9.363 -3.501 1.910 1.00 13.44 H new ATOM 0 HA ILE A 8 -10.944 -4.572 -0.170 1.00 34.31 H new ATOM 0 HB ILE A 8 -9.435 -6.574 0.702 1.00 64.54 H new ATOM 0 HG12 ILE A 8 -11.517 -8.030 0.104 1.00 4.34 H new ATOM 0 HG13 ILE A 8 -12.292 -6.497 -0.244 1.00 4.34 H new ATOM 0 HG21 ILE A 8 -10.692 -7.930 2.321 1.00 1.41 H new ATOM 0 HG22 ILE A 8 -10.120 -6.401 3.030 1.00 1.41 H new ATOM 0 HG23 ILE A 8 -11.828 -6.581 2.563 1.00 1.41 H new ATOM 0 HD11 ILE A 8 -11.247 -7.433 -2.282 1.00 60.33 H new ATOM 0 HD12 ILE A 8 -10.453 -5.909 -1.818 1.00 60.33 H new ATOM 0 HD13 ILE A 8 -9.666 -7.466 -1.465 1.00 60.33 H new ATOM 142 N GLY A 9 -11.275 -4.027 3.033 1.00 23.40 N ATOM 143 CA GLY A 9 -12.182 -3.501 4.040 1.00 64.01 C ATOM 144 C GLY A 9 -12.151 -1.972 4.060 1.00 23.31 C ATOM 145 O GLY A 9 -13.013 -1.337 4.668 1.00 23.42 O ATOM 0 H GLY A 9 -10.327 -4.206 3.364 1.00 23.40 H new ATOM 0 HA2 GLY A 9 -13.196 -3.845 3.837 1.00 64.01 H new ATOM 0 HA3 GLY A 9 -11.905 -3.887 5.021 1.00 64.01 H new ATOM 149 N TYR A 10 -11.150 -1.422 3.389 1.00 32.14 N ATOM 150 CA TYR A 10 -10.995 0.021 3.323 1.00 31.33 C ATOM 151 C TYR A 10 -12.084 0.649 2.449 1.00 62.51 C ATOM 152 O TYR A 10 -12.608 1.713 2.774 1.00 4.42 O ATOM 153 CB TYR A 10 -9.631 0.270 2.674 1.00 75.02 C ATOM 154 CG TYR A 10 -9.685 0.428 1.154 1.00 35.32 C ATOM 155 CD1 TYR A 10 -10.273 1.545 0.596 1.00 52.11 C ATOM 156 CD2 TYR A 10 -9.143 -0.546 0.340 1.00 11.53 C ATOM 157 CE1 TYR A 10 -10.323 1.693 -0.836 1.00 55.12 C ATOM 158 CE2 TYR A 10 -9.194 -0.398 -1.092 1.00 34.52 C ATOM 159 CZ TYR A 10 -9.781 0.715 -1.609 1.00 42.22 C ATOM 160 OH TYR A 10 -9.827 0.855 -2.961 1.00 65.41 O ATOM 0 H TYR A 10 -10.437 -1.950 2.886 1.00 32.14 H new ATOM 0 HA TYR A 10 -11.071 0.461 4.317 1.00 31.33 H new ATOM 0 HB2 TYR A 10 -9.193 1.169 3.107 1.00 75.02 H new ATOM 0 HB3 TYR A 10 -8.967 -0.558 2.920 1.00 75.02 H new ATOM 0 HD1 TYR A 10 -10.696 2.308 1.233 1.00 52.11 H new ATOM 0 HD2 TYR A 10 -8.681 -1.419 0.777 1.00 11.53 H new ATOM 0 HE1 TYR A 10 -10.781 2.562 -1.285 1.00 55.12 H new ATOM 0 HE2 TYR A 10 -8.776 -1.154 -1.740 1.00 34.52 H new ATOM 0 HH TYR A 10 -9.401 0.081 -3.385 1.00 65.41 H new ATOM 170 N ALA A 11 -12.391 -0.037 1.357 1.00 62.43 N ATOM 171 CA ALA A 11 -13.407 0.440 0.435 1.00 51.34 C ATOM 172 C ALA A 11 -14.724 0.635 1.190 1.00 31.44 C ATOM 173 O ALA A 11 -15.292 1.725 1.185 1.00 51.04 O ATOM 174 CB ALA A 11 -13.541 -0.543 -0.729 1.00 34.10 C ATOM 0 H ALA A 11 -11.954 -0.919 1.091 1.00 62.43 H new ATOM 0 HA ALA A 11 -13.123 1.405 0.015 1.00 51.34 H new ATOM 0 HB1 ALA A 11 -14.303 -0.186 -1.421 1.00 34.10 H new ATOM 0 HB2 ALA A 11 -12.587 -0.623 -1.250 1.00 34.10 H new ATOM 0 HB3 ALA A 11 -13.829 -1.522 -0.347 1.00 34.10 H new ATOM 180 N ILE A 12 -15.171 -0.441 1.821 1.00 10.41 N ATOM 181 CA ILE A 12 -16.410 -0.403 2.579 1.00 0.11 C ATOM 182 C ILE A 12 -16.240 0.528 3.780 1.00 73.14 C ATOM 183 O ILE A 12 -17.192 1.183 4.203 1.00 4.51 O ATOM 184 CB ILE A 12 -16.851 -1.819 2.956 1.00 54.43 C ATOM 185 CG1 ILE A 12 -18.039 -1.784 3.919 1.00 15.21 C ATOM 186 CG2 ILE A 12 -15.680 -2.626 3.518 1.00 35.32 C ATOM 187 CD1 ILE A 12 -19.197 -0.972 3.335 1.00 12.32 C ATOM 0 H ILE A 12 -14.697 -1.344 1.823 1.00 10.41 H new ATOM 0 HA ILE A 12 -17.216 0.006 1.970 1.00 0.11 H new ATOM 0 HB ILE A 12 -17.185 -2.326 2.051 1.00 54.43 H new ATOM 0 HG12 ILE A 12 -18.372 -2.801 4.128 1.00 15.21 H new ATOM 0 HG13 ILE A 12 -17.728 -1.349 4.869 1.00 15.21 H new ATOM 0 HG21 ILE A 12 -16.020 -3.628 3.778 1.00 35.32 H new ATOM 0 HG22 ILE A 12 -14.892 -2.694 2.768 1.00 35.32 H new ATOM 0 HG23 ILE A 12 -15.292 -2.132 4.409 1.00 35.32 H new ATOM 0 HD11 ILE A 12 -20.028 -0.964 4.040 1.00 12.32 H new ATOM 0 HD12 ILE A 12 -18.868 0.051 3.150 1.00 12.32 H new ATOM 0 HD13 ILE A 12 -19.522 -1.423 2.397 1.00 12.32 H new ATOM 199 N GLY A 13 -15.021 0.559 4.296 1.00 42.02 N ATOM 200 CA GLY A 13 -14.714 1.401 5.441 1.00 33.53 C ATOM 201 C GLY A 13 -14.745 2.881 5.057 1.00 10.52 C ATOM 202 O GLY A 13 -15.025 3.737 5.894 1.00 23.01 O ATOM 0 H GLY A 13 -14.234 0.015 3.943 1.00 42.02 H new ATOM 0 HA2 GLY A 13 -15.433 1.213 6.238 1.00 33.53 H new ATOM 0 HA3 GLY A 13 -13.730 1.144 5.833 1.00 33.53 H new ATOM 206 N TYR A 14 -14.453 3.138 3.790 1.00 14.02 N ATOM 207 CA TYR A 14 -14.445 4.500 3.285 1.00 70.43 C ATOM 208 C TYR A 14 -15.870 5.026 3.100 1.00 14.24 C ATOM 209 O TYR A 14 -16.180 6.147 3.502 1.00 60.31 O ATOM 210 CB TYR A 14 -13.756 4.440 1.921 1.00 14.31 C ATOM 211 CG TYR A 14 -14.124 5.594 0.986 1.00 4.42 C ATOM 212 CD1 TYR A 14 -13.547 6.836 1.160 1.00 53.34 C ATOM 213 CD2 TYR A 14 -15.034 5.392 -0.033 1.00 41.55 C ATOM 214 CE1 TYR A 14 -13.895 7.920 0.280 1.00 41.30 C ATOM 215 CE2 TYR A 14 -15.381 6.478 -0.913 1.00 55.51 C ATOM 216 CZ TYR A 14 -14.794 7.689 -0.713 1.00 42.45 C ATOM 217 OH TYR A 14 -15.123 8.713 -1.544 1.00 60.40 O ATOM 0 H TYR A 14 -14.220 2.425 3.098 1.00 14.02 H new ATOM 0 HA TYR A 14 -13.935 5.164 3.983 1.00 70.43 H new ATOM 0 HB2 TYR A 14 -12.676 4.438 2.071 1.00 14.31 H new ATOM 0 HB3 TYR A 14 -14.013 3.498 1.437 1.00 14.31 H new ATOM 0 HD1 TYR A 14 -12.835 6.994 1.956 1.00 53.34 H new ATOM 0 HD2 TYR A 14 -15.485 4.420 -0.170 1.00 41.55 H new ATOM 0 HE1 TYR A 14 -13.451 8.897 0.406 1.00 41.30 H new ATOM 0 HE2 TYR A 14 -16.091 6.334 -1.714 1.00 55.51 H new ATOM 0 HH TYR A 14 -15.775 8.401 -2.205 1.00 60.40 H new ATOM 227 N ALA A 15 -16.700 4.191 2.491 1.00 33.33 N ATOM 228 CA ALA A 15 -18.085 4.557 2.249 1.00 61.23 C ATOM 229 C ALA A 15 -18.843 4.578 3.577 1.00 51.23 C ATOM 230 O ALA A 15 -19.519 5.555 3.895 1.00 13.42 O ATOM 231 CB ALA A 15 -18.700 3.585 1.241 1.00 42.44 C ATOM 0 H ALA A 15 -16.440 3.263 2.158 1.00 33.33 H new ATOM 0 HA ALA A 15 -18.149 5.557 1.819 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -19.739 3.859 1.059 1.00 42.44 H new ATOM 0 HB2 ALA A 15 -18.143 3.631 0.305 1.00 42.44 H new ATOM 0 HB3 ALA A 15 -18.656 2.571 1.640 1.00 42.44 H new ATOM 237 N PHE A 16 -18.706 3.487 4.317 1.00 72.32 N ATOM 238 CA PHE A 16 -19.371 3.366 5.604 1.00 10.04 C ATOM 239 C PHE A 16 -18.757 4.324 6.628 1.00 61.43 C ATOM 240 O PHE A 16 -19.465 5.129 7.232 1.00 11.24 O ATOM 241 CB PHE A 16 -19.165 1.928 6.081 1.00 75.50 C ATOM 242 CG PHE A 16 -20.237 1.436 7.055 1.00 65.01 C ATOM 243 CD1 PHE A 16 -20.935 2.329 7.806 1.00 2.10 C ATOM 244 CD2 PHE A 16 -20.492 0.104 7.170 1.00 14.42 C ATOM 245 CE1 PHE A 16 -21.931 1.872 8.709 1.00 4.54 C ATOM 246 CE2 PHE A 16 -21.487 -0.352 8.074 1.00 32.25 C ATOM 247 CZ PHE A 16 -22.186 0.541 8.824 1.00 75.03 C ATOM 0 H PHE A 16 -18.144 2.679 4.050 1.00 72.32 H new ATOM 0 HA PHE A 16 -20.428 3.612 5.502 1.00 10.04 H new ATOM 0 HB2 PHE A 16 -19.146 1.268 5.214 1.00 75.50 H new ATOM 0 HB3 PHE A 16 -18.190 1.852 6.561 1.00 75.50 H new ATOM 0 HD1 PHE A 16 -20.732 3.386 7.716 1.00 2.10 H new ATOM 0 HD2 PHE A 16 -19.938 -0.606 6.574 1.00 14.42 H new ATOM 0 HE1 PHE A 16 -22.486 2.581 9.305 1.00 4.54 H new ATOM 0 HE2 PHE A 16 -21.689 -1.409 8.166 1.00 32.25 H new ATOM 0 HZ PHE A 16 -22.944 0.194 9.511 1.00 75.03 H new ATOM 257 N GLY A 17 -17.449 4.205 6.793 1.00 31.25 N ATOM 258 CA GLY A 17 -16.733 5.050 7.734 1.00 1.51 C ATOM 259 C GLY A 17 -16.944 6.530 7.412 1.00 71.55 C ATOM 260 O GLY A 17 -16.753 7.389 8.272 1.00 12.31 O ATOM 0 H GLY A 17 -16.865 3.536 6.291 1.00 31.25 H new ATOM 0 HA2 GLY A 17 -17.075 4.842 8.748 1.00 1.51 H new ATOM 0 HA3 GLY A 17 -15.669 4.815 7.702 1.00 1.51 H new ATOM 264 N ALA A 18 -17.334 6.784 6.172 1.00 10.12 N ATOM 265 CA ALA A 18 -17.573 8.145 5.725 1.00 31.33 C ATOM 266 C ALA A 18 -18.849 8.676 6.382 1.00 53.22 C ATOM 267 O ALA A 18 -18.851 9.768 6.949 1.00 31.25 O ATOM 268 CB ALA A 18 -17.648 8.176 4.198 1.00 62.04 C ATOM 0 H ALA A 18 -17.491 6.069 5.462 1.00 10.12 H new ATOM 0 HA ALA A 18 -16.752 8.796 6.024 1.00 31.33 H new ATOM 0 HB1 ALA A 18 -17.827 9.198 3.863 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -16.707 7.817 3.780 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -18.463 7.535 3.861 1.00 62.04 H new ATOM 274 N VAL A 19 -19.902 7.879 6.285 1.00 75.24 N ATOM 275 CA VAL A 19 -21.182 8.255 6.862 1.00 21.44 C ATOM 276 C VAL A 19 -21.072 8.238 8.389 1.00 20.13 C ATOM 277 O VAL A 19 -21.704 9.046 9.068 1.00 40.13 O ATOM 278 CB VAL A 19 -22.285 7.338 6.333 1.00 35.54 C ATOM 279 CG1 VAL A 19 -22.524 7.572 4.839 1.00 33.10 C ATOM 280 CG2 VAL A 19 -21.959 5.869 6.612 1.00 4.32 C ATOM 0 H VAL A 19 -19.896 6.974 5.815 1.00 75.24 H new ATOM 0 HA VAL A 19 -21.451 9.269 6.565 1.00 21.44 H new ATOM 0 HB VAL A 19 -23.206 7.583 6.862 1.00 35.54 H new ATOM 0 HG11 VAL A 19 -23.313 6.907 4.488 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -22.823 8.608 4.676 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -21.606 7.368 4.287 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -22.760 5.239 6.225 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -21.021 5.605 6.123 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -21.863 5.715 7.687 1.00 4.32 H new ATOM 290 N GLU A 20 -20.266 7.311 8.881 1.00 53.44 N ATOM 291 CA GLU A 20 -20.065 7.178 10.315 1.00 24.40 C ATOM 292 C GLU A 20 -19.250 8.358 10.848 1.00 34.13 C ATOM 293 O GLU A 20 -19.427 8.774 11.992 1.00 2.22 O ATOM 294 CB GLU A 20 -19.389 5.847 10.653 1.00 23.33 C ATOM 295 CG GLU A 20 -20.164 4.671 10.056 1.00 70.53 C ATOM 296 CD GLU A 20 -20.546 3.660 11.139 1.00 11.13 C ATOM 297 OE1 GLU A 20 -21.124 4.042 12.167 1.00 71.23 O ATOM 298 OE2 GLU A 20 -20.223 2.438 10.882 1.00 34.11 O ATOM 0 H GLU A 20 -19.744 6.644 8.313 1.00 53.44 H new ATOM 0 HA GLU A 20 -21.040 7.186 10.801 1.00 24.40 H new ATOM 0 HB2 GLU A 20 -18.368 5.846 10.271 1.00 23.33 H new ATOM 0 HB3 GLU A 20 -19.324 5.733 11.735 1.00 23.33 H new ATOM 0 HG2 GLU A 20 -21.064 5.037 9.562 1.00 70.53 H new ATOM 0 HG3 GLU A 20 -19.558 4.181 9.294 1.00 70.53 H new ATOM 306 N ARG A 21 -18.373 8.864 9.993 1.00 31.12 N ATOM 307 CA ARG A 21 -17.530 9.988 10.363 1.00 13.02 C ATOM 308 C ARG A 21 -18.388 11.160 10.844 1.00 41.42 C ATOM 309 O ARG A 21 -18.022 11.855 11.791 1.00 24.24 O ATOM 310 CB ARG A 21 -16.671 10.445 9.182 1.00 43.11 C ATOM 311 CG ARG A 21 -15.198 10.100 9.410 1.00 43.42 C ATOM 312 CD ARG A 21 -14.536 9.640 8.109 1.00 4.14 C ATOM 313 NE ARG A 21 -14.141 10.815 7.299 1.00 25.42 N ATOM 314 CZ ARG A 21 -13.105 11.626 7.599 1.00 62.14 C ATOM 315 NH1 ARG A 21 -12.349 11.397 8.695 1.00 72.23 N ATOM 316 NH2 ARG A 21 -12.841 12.647 6.806 1.00 31.42 N ATOM 0 H ARG A 21 -18.228 8.516 9.045 1.00 31.12 H new ATOM 0 HA ARG A 21 -16.874 9.659 11.169 1.00 13.02 H new ATOM 0 HB2 ARG A 21 -17.022 9.969 8.266 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -16.779 11.521 9.044 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -14.673 10.971 9.801 1.00 43.42 H new ATOM 0 HG3 ARG A 21 -15.117 9.315 10.161 1.00 43.42 H new ATOM 0 HD2 ARG A 21 -13.660 9.031 8.333 1.00 4.14 H new ATOM 0 HD3 ARG A 21 -15.225 9.013 7.543 1.00 4.14 H new ATOM 0 HE ARG A 21 -14.686 11.024 6.462 1.00 25.42 H new ATOM 0 HH11 ARG A 21 -12.559 10.606 9.303 1.00 72.23 H new ATOM 0 HH12 ARG A 21 -11.568 12.015 8.914 1.00 72.23 H new ATOM 0 HH21 ARG A 21 -13.416 12.814 5.980 1.00 31.42 H new ATOM 0 HH22 ARG A 21 -12.062 13.270 7.019 1.00 31.42 H new ATOM 329 N ALA A 22 -19.514 11.343 10.171 1.00 25.01 N ATOM 330 CA ALA A 22 -20.428 12.419 10.518 1.00 13.32 C ATOM 331 C ALA A 22 -20.951 12.200 11.939 1.00 3.22 C ATOM 332 O ALA A 22 -21.050 13.144 12.720 1.00 34.04 O ATOM 333 CB ALA A 22 -21.555 12.484 9.486 1.00 13.24 C ATOM 0 H ALA A 22 -19.815 10.764 9.387 1.00 25.01 H new ATOM 0 HA ALA A 22 -19.914 13.380 10.500 1.00 13.32 H new ATOM 0 HB1 ALA A 22 -22.240 13.291 9.746 1.00 13.24 H new ATOM 0 HB2 ALA A 22 -21.134 12.670 8.498 1.00 13.24 H new ATOM 0 HB3 ALA A 22 -22.095 11.537 9.477 1.00 13.24 H new ATOM 339 N VAL A 23 -21.269 10.947 12.232 1.00 25.41 N ATOM 340 CA VAL A 23 -21.779 10.591 13.545 1.00 13.32 C ATOM 341 C VAL A 23 -20.711 10.890 14.599 1.00 62.22 C ATOM 342 O VAL A 23 -21.021 11.405 15.673 1.00 41.33 O ATOM 343 CB VAL A 23 -22.234 9.131 13.552 1.00 61.24 C ATOM 344 CG1 VAL A 23 -22.736 8.720 14.938 1.00 13.45 C ATOM 345 CG2 VAL A 23 -23.303 8.885 12.486 1.00 40.44 C ATOM 0 H VAL A 23 -21.183 10.166 11.582 1.00 25.41 H new ATOM 0 HA VAL A 23 -22.656 11.191 13.790 1.00 13.32 H new ATOM 0 HB VAL A 23 -21.371 8.510 13.311 1.00 61.24 H new ATOM 0 HG11 VAL A 23 -23.054 7.678 14.916 1.00 13.45 H new ATOM 0 HG12 VAL A 23 -21.933 8.839 15.666 1.00 13.45 H new ATOM 0 HG13 VAL A 23 -23.579 9.350 15.221 1.00 13.45 H new ATOM 0 HG21 VAL A 23 -23.609 7.839 12.512 1.00 40.44 H new ATOM 0 HG22 VAL A 23 -24.166 9.521 12.683 1.00 40.44 H new ATOM 0 HG23 VAL A 23 -22.897 9.119 11.502 1.00 40.44 H new ATOM 355 N LEU A 24 -19.476 10.555 14.256 1.00 12.00 N ATOM 356 CA LEU A 24 -18.361 10.782 15.160 1.00 11.05 C ATOM 357 C LEU A 24 -18.077 12.283 15.247 1.00 5.54 C ATOM 358 O LEU A 24 -17.522 12.757 16.237 1.00 33.33 O ATOM 359 CB LEU A 24 -17.149 9.950 14.735 1.00 25.20 C ATOM 360 CG LEU A 24 -17.402 8.455 14.525 1.00 52.31 C ATOM 361 CD1 LEU A 24 -16.086 7.697 14.342 1.00 60.34 C ATOM 362 CD2 LEU A 24 -18.242 7.877 15.666 1.00 44.02 C ATOM 0 H LEU A 24 -19.223 10.128 13.365 1.00 12.00 H new ATOM 0 HA LEU A 24 -18.612 10.446 16.166 1.00 11.05 H new ATOM 0 HB2 LEU A 24 -16.755 10.365 13.807 1.00 25.20 H new ATOM 0 HB3 LEU A 24 -16.372 10.064 15.491 1.00 25.20 H new ATOM 0 HG LEU A 24 -17.976 8.331 13.607 1.00 52.31 H new ATOM 0 HD11 LEU A 24 -16.294 6.637 14.195 1.00 60.34 H new ATOM 0 HD12 LEU A 24 -15.559 8.088 13.472 1.00 60.34 H new ATOM 0 HD13 LEU A 24 -15.466 7.825 15.229 1.00 60.34 H new ATOM 0 HD21 LEU A 24 -18.408 6.814 15.493 1.00 44.02 H new ATOM 0 HD22 LEU A 24 -17.716 8.013 16.611 1.00 44.02 H new ATOM 0 HD23 LEU A 24 -19.202 8.392 15.708 1.00 44.02 H new ATOM 374 N GLY A 25 -18.470 12.989 14.197 1.00 31.43 N ATOM 375 CA GLY A 25 -18.264 14.426 14.142 1.00 73.02 C ATOM 376 C GLY A 25 -17.532 14.826 12.859 1.00 31.34 C ATOM 377 O GLY A 25 -16.593 14.153 12.439 1.00 12.43 O ATOM 0 H GLY A 25 -18.930 12.592 13.378 1.00 31.43 H new ATOM 0 HA2 GLY A 25 -19.226 14.937 14.191 1.00 73.02 H new ATOM 0 HA3 GLY A 25 -17.688 14.748 15.009 1.00 73.02 H new ATOM 381 N GLY A 26 -17.990 15.922 12.272 1.00 0.50 N ATOM 382 CA GLY A 26 -17.390 16.420 11.046 1.00 61.40 C ATOM 383 C GLY A 26 -18.379 17.287 10.264 1.00 23.03 C ATOM 384 O GLY A 26 -19.197 16.770 9.503 1.00 15.52 O ATOM 0 H GLY A 26 -18.769 16.479 12.623 1.00 0.50 H new ATOM 0 HA2 GLY A 26 -16.499 17.002 11.283 1.00 61.40 H new ATOM 0 HA3 GLY A 26 -17.068 15.582 10.428 1.00 61.40 H new ATOM 388 N SER A 27 -18.273 18.591 10.479 1.00 13.12 N ATOM 389 CA SER A 27 -19.149 19.533 9.804 1.00 34.11 C ATOM 390 C SER A 27 -18.365 20.788 9.414 1.00 13.05 C ATOM 391 O SER A 27 -17.151 20.733 9.229 1.00 33.04 O ATOM 392 CB SER A 27 -20.342 19.906 10.686 1.00 4.33 C ATOM 393 OG SER A 27 -21.563 19.929 9.952 1.00 0.23 O ATOM 0 H SER A 27 -17.594 19.016 11.111 1.00 13.12 H new ATOM 0 HA SER A 27 -19.534 19.057 8.902 1.00 34.11 H new ATOM 0 HB2 SER A 27 -20.425 19.191 11.505 1.00 4.33 H new ATOM 0 HB3 SER A 27 -20.170 20.885 11.134 1.00 4.33 H new ATOM 0 HG SER A 27 -22.300 20.170 10.551 1.00 0.23 H new ATOM 399 N ARG A 28 -19.092 21.890 9.301 1.00 70.33 N ATOM 400 CA ARG A 28 -18.481 23.157 8.937 1.00 43.53 C ATOM 401 C ARG A 28 -17.835 23.055 7.554 1.00 22.32 C ATOM 402 O ARG A 28 -16.700 22.598 7.426 1.00 72.04 O ATOM 403 CB ARG A 28 -17.419 23.569 9.959 1.00 60.53 C ATOM 404 CG ARG A 28 -18.067 24.065 11.253 1.00 63.52 C ATOM 405 CD ARG A 28 -17.949 23.016 12.361 1.00 24.21 C ATOM 406 NE ARG A 28 -17.051 23.508 13.430 1.00 52.41 N ATOM 407 CZ ARG A 28 -16.765 22.819 14.555 1.00 1.45 C ATOM 408 NH1 ARG A 28 -17.304 21.600 14.766 1.00 72.51 N ATOM 409 NH2 ARG A 28 -15.950 23.355 15.445 1.00 75.44 N ATOM 0 H ARG A 28 -20.099 21.932 9.455 1.00 70.33 H new ATOM 0 HA ARG A 28 -19.266 23.913 8.921 1.00 43.53 H new ATOM 0 HB2 ARG A 28 -16.769 22.721 10.175 1.00 60.53 H new ATOM 0 HB3 ARG A 28 -16.790 24.354 9.539 1.00 60.53 H new ATOM 0 HG2 ARG A 28 -17.589 24.991 11.572 1.00 63.52 H new ATOM 0 HG3 ARG A 28 -19.118 24.294 11.074 1.00 63.52 H new ATOM 0 HD2 ARG A 28 -18.934 22.798 12.774 1.00 24.21 H new ATOM 0 HD3 ARG A 28 -17.562 22.083 11.950 1.00 24.21 H new ATOM 0 HE ARG A 28 -16.621 24.425 13.309 1.00 52.41 H new ATOM 0 HH11 ARG A 28 -17.932 21.193 14.073 1.00 72.51 H new ATOM 0 HH12 ARG A 28 -17.083 21.085 15.619 1.00 72.51 H new ATOM 0 HH21 ARG A 28 -15.547 24.277 15.277 1.00 75.44 H new ATOM 0 HH22 ARG A 28 -15.724 22.847 16.300 1.00 75.44 H new ATOM 422 N ASP A 29 -18.586 23.489 6.552 1.00 43.15 N ATOM 423 CA ASP A 29 -18.101 23.453 5.183 1.00 14.34 C ATOM 424 C ASP A 29 -18.057 24.878 4.624 1.00 64.13 C ATOM 425 O ASP A 29 -16.989 25.484 4.546 1.00 34.24 O ATOM 426 CB ASP A 29 -19.029 22.626 4.292 1.00 21.22 C ATOM 427 CG ASP A 29 -18.665 21.144 4.179 1.00 54.34 C ATOM 428 OD1 ASP A 29 -17.494 20.787 3.977 1.00 54.13 O ATOM 429 OD2 ASP A 29 -19.655 20.328 4.311 1.00 74.13 O ATOM 0 H ASP A 29 -19.527 23.867 6.661 1.00 43.15 H new ATOM 0 HA ASP A 29 -17.109 23.002 5.189 1.00 14.34 H new ATOM 0 HB2 ASP A 29 -20.045 22.707 4.678 1.00 21.22 H new ATOM 0 HB3 ASP A 29 -19.032 23.061 3.293 1.00 21.22 H new ATOM 435 N TYR A 30 -19.229 25.370 4.251 1.00 41.51 N ATOM 436 CA TYR A 30 -19.338 26.711 3.701 1.00 11.53 C ATOM 437 C TYR A 30 -20.187 27.606 4.606 1.00 53.13 C ATOM 438 O TYR A 30 -20.602 28.690 4.199 1.00 73.45 O ATOM 439 CB TYR A 30 -20.039 26.558 2.351 1.00 62.12 C ATOM 440 CG TYR A 30 -19.163 26.920 1.150 1.00 0.24 C ATOM 441 CD1 TYR A 30 -17.939 26.305 0.979 1.00 44.31 C ATOM 442 CD2 TYR A 30 -19.595 27.861 0.239 1.00 52.24 C ATOM 443 CE1 TYR A 30 -17.114 26.645 -0.151 1.00 70.11 C ATOM 444 CE2 TYR A 30 -18.770 28.202 -0.891 1.00 64.24 C ATOM 445 CZ TYR A 30 -17.571 27.578 -1.030 1.00 33.21 C ATOM 446 OH TYR A 30 -16.792 27.899 -2.098 1.00 50.52 O ATOM 0 H TYR A 30 -20.112 24.864 4.319 1.00 41.51 H new ATOM 0 HA TYR A 30 -18.354 27.170 3.610 1.00 11.53 H new ATOM 0 HB2 TYR A 30 -20.377 25.527 2.244 1.00 62.12 H new ATOM 0 HB3 TYR A 30 -20.929 27.188 2.342 1.00 62.12 H new ATOM 0 HD1 TYR A 30 -17.600 25.569 1.693 1.00 44.31 H new ATOM 0 HD2 TYR A 30 -20.552 28.342 0.373 1.00 52.24 H new ATOM 0 HE1 TYR A 30 -16.155 26.171 -0.298 1.00 70.11 H new ATOM 0 HE2 TYR A 30 -19.097 28.937 -1.612 1.00 64.24 H new ATOM 0 HH TYR A 30 -17.245 28.578 -2.641 1.00 50.52 H new ATOM 456 N ASN A 31 -20.421 27.119 5.816 1.00 24.23 N ATOM 457 CA ASN A 31 -21.214 27.861 6.780 1.00 24.22 C ATOM 458 C ASN A 31 -21.810 26.889 7.801 1.00 75.13 C ATOM 459 O ASN A 31 -22.105 27.274 8.931 1.00 72.02 O ATOM 460 CB ASN A 31 -22.369 28.594 6.097 1.00 4.34 C ATOM 461 CG ASN A 31 -22.045 30.079 5.913 1.00 24.52 C ATOM 462 OD1 ASN A 31 -21.102 30.608 6.476 1.00 4.53 O ATOM 463 ND2 ASN A 31 -22.878 30.717 5.096 1.00 11.34 N ATOM 0 H ASN A 31 -20.075 26.220 6.150 1.00 24.23 H new ATOM 0 HA ASN A 31 -20.561 28.588 7.263 1.00 24.22 H new ATOM 0 HB2 ASN A 31 -22.570 28.139 5.127 1.00 4.34 H new ATOM 0 HB3 ASN A 31 -23.275 28.487 6.693 1.00 4.34 H new ATOM 0 HD21 ASN A 31 -22.747 31.711 4.908 1.00 11.34 H new ATOM 0 HD22 ASN A 31 -23.648 30.212 4.657 1.00 11.34 H new ATOM 470 N LYS A 32 -21.968 25.648 7.366 1.00 20.01 N ATOM 471 CA LYS A 32 -22.522 24.617 8.227 1.00 20.33 C ATOM 472 C LYS A 32 -22.125 23.241 7.690 1.00 41.32 C ATOM 473 O LYS A 32 -21.162 23.119 6.935 1.00 2.20 O ATOM 474 CB LYS A 32 -24.033 24.804 8.382 1.00 1.13 C ATOM 475 CG LYS A 32 -24.680 25.168 7.044 1.00 15.21 C ATOM 476 CD LYS A 32 -26.050 24.500 6.898 1.00 71.15 C ATOM 477 CE LYS A 32 -27.176 25.486 7.214 1.00 1.35 C ATOM 478 NZ LYS A 32 -27.539 25.416 8.648 1.00 64.44 N ATOM 0 H LYS A 32 -21.722 25.333 6.428 1.00 20.01 H new ATOM 0 HA LYS A 32 -22.109 24.698 9.232 1.00 20.33 H new ATOM 0 HB2 LYS A 32 -24.479 23.887 8.768 1.00 1.13 H new ATOM 0 HB3 LYS A 32 -24.233 25.588 9.112 1.00 1.13 H new ATOM 0 HG2 LYS A 32 -24.789 26.250 6.971 1.00 15.21 H new ATOM 0 HG3 LYS A 32 -24.031 24.857 6.225 1.00 15.21 H new ATOM 0 HD2 LYS A 32 -26.168 24.121 5.883 1.00 71.15 H new ATOM 0 HD3 LYS A 32 -26.114 23.642 7.568 1.00 71.15 H new ATOM 0 HE2 LYS A 32 -26.862 26.499 6.961 1.00 1.35 H new ATOM 0 HE3 LYS A 32 -28.048 25.260 6.600 1.00 1.35 H new ATOM 0 HZ1 LYS A 32 -28.305 26.091 8.846 1.00 64.44 H new ATOM 0 HZ2 LYS A 32 -27.858 24.453 8.879 1.00 64.44 H new ATOM 0 HZ3 LYS A 32 -26.709 25.654 9.228 1.00 64.44 H new TER 491 LYS A 32