USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 174 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 Set 1.1: A 30 SER OG : rot 180:sc= -0.0402 USER MOD Set 1.2: A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLU N :NH3+ 144:sc= -0.0497 (180deg=-0.35) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.423 X(o=-0.42,f=-0.41) USER MOD Single : A 20 SER OG : rot 22:sc= 0.0119 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.138 USER MOD Single : A 27 HIS : no HE2:sc= -2.75 K(o=-2.8,f=-4!) USER MOD Single : A 28 HIS : no HD1:sc= -0.6 K(o=-0.6,f=-0.08) USER MOD Single : A 33 ASN : amide:sc= 0 K(o=0,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -0.704 -2.661 -1.232 1.00 12.13 N ATOM 2 CA GLU A 1 0.268 -1.906 -2.013 1.00 53.54 C ATOM 3 C GLU A 1 -0.262 -1.627 -3.417 1.00 42.42 C ATOM 4 O GLU A 1 -1.036 -2.410 -3.967 1.00 60.12 O ATOM 5 CB GLU A 1 1.591 -2.669 -2.098 1.00 42.21 C ATOM 6 CG GLU A 1 1.452 -4.067 -2.676 1.00 35.11 C ATOM 7 CD GLU A 1 2.766 -4.823 -2.700 1.00 1.54 C ATOM 8 OE1 GLU A 1 3.801 -4.223 -2.338 1.00 74.14 O ATOM 9 OE2 GLU A 1 2.761 -6.012 -3.079 1.00 73.11 O ATOM 0 H1 GLU A 1 -0.206 -3.332 -0.613 1.00 12.13 H new ATOM 0 H2 GLU A 1 -1.266 -2.007 -0.651 1.00 12.13 H new ATOM 0 H3 GLU A 1 -1.334 -3.183 -1.873 1.00 12.13 H new ATOM 0 HA GLU A 1 0.438 -0.954 -1.511 1.00 53.54 H new ATOM 0 HB2 GLU A 1 2.290 -2.100 -2.711 1.00 42.21 H new ATOM 0 HB3 GLU A 1 2.025 -2.739 -1.101 1.00 42.21 H new ATOM 0 HG2 GLU A 1 0.725 -4.628 -2.089 1.00 35.11 H new ATOM 0 HG3 GLU A 1 1.058 -3.999 -3.690 1.00 35.11 H new ATOM 16 N ASP A 2 0.161 -0.505 -3.990 1.00 74.12 N ATOM 17 CA ASP A 2 -0.270 -0.122 -5.330 1.00 1.22 C ATOM 18 C ASP A 2 0.731 -0.596 -6.379 1.00 3.33 C ATOM 19 O ASP A 2 1.885 -0.166 -6.390 1.00 41.11 O ATOM 20 CB ASP A 2 -0.441 1.395 -5.419 1.00 11.40 C ATOM 21 CG ASP A 2 -1.454 1.923 -4.422 1.00 3.41 C ATOM 22 OD1 ASP A 2 -1.317 3.090 -3.998 1.00 41.42 O ATOM 23 OD2 ASP A 2 -2.384 1.170 -4.066 1.00 4.01 O ATOM 0 H ASP A 2 0.801 0.155 -3.548 1.00 74.12 H new ATOM 0 HA ASP A 2 -1.229 -0.600 -5.527 1.00 1.22 H new ATOM 0 HB2 ASP A 2 0.521 1.877 -5.245 1.00 11.40 H new ATOM 0 HB3 ASP A 2 -0.754 1.664 -6.428 1.00 11.40 H new ATOM 28 N CYS A 3 0.283 -1.485 -7.258 1.00 55.13 N ATOM 29 CA CYS A 3 1.138 -2.019 -8.311 1.00 23.33 C ATOM 30 C CYS A 3 1.028 -1.180 -9.580 1.00 73.04 C ATOM 31 O CYS A 3 1.999 -0.564 -10.017 1.00 22.23 O ATOM 32 CB CYS A 3 0.765 -3.472 -8.612 1.00 54.13 C ATOM 33 SG CYS A 3 2.134 -4.467 -9.286 1.00 33.44 S ATOM 0 H CYS A 3 -0.669 -1.852 -7.262 1.00 55.13 H new ATOM 0 HA CYS A 3 2.170 -1.981 -7.961 1.00 23.33 H new ATOM 0 HB2 CYS A 3 0.406 -3.941 -7.696 1.00 54.13 H new ATOM 0 HB3 CYS A 3 -0.062 -3.484 -9.322 1.00 54.13 H new ATOM 38 N GLY A 4 -0.165 -1.161 -10.169 1.00 4.13 N ATOM 39 CA GLY A 4 -0.381 -0.395 -11.382 1.00 1.51 C ATOM 40 C GLY A 4 -1.852 -0.175 -11.674 1.00 41.14 C ATOM 41 O GLY A 4 -2.703 -0.401 -10.815 1.00 33.43 O ATOM 0 H GLY A 4 -0.985 -1.663 -9.827 1.00 4.13 H new ATOM 0 HA2 GLY A 4 0.117 0.570 -11.292 1.00 1.51 H new ATOM 0 HA3 GLY A 4 0.080 -0.914 -12.223 1.00 1.51 H new ATOM 45 N SER A 5 -2.152 0.269 -12.891 1.00 10.33 N ATOM 46 CA SER A 5 -3.530 0.525 -13.293 1.00 12.34 C ATOM 47 C SER A 5 -4.356 -0.757 -13.250 1.00 65.21 C ATOM 48 O SER A 5 -4.364 -1.535 -14.204 1.00 65.22 O ATOM 49 CB SER A 5 -3.570 1.125 -14.700 1.00 35.34 C ATOM 50 OG SER A 5 -2.663 2.207 -14.819 1.00 74.21 O ATOM 0 H SER A 5 -1.459 0.459 -13.615 1.00 10.33 H new ATOM 0 HA SER A 5 -3.961 1.237 -12.590 1.00 12.34 H new ATOM 0 HB2 SER A 5 -3.323 0.357 -15.433 1.00 35.34 H new ATOM 0 HB3 SER A 5 -4.580 1.467 -14.924 1.00 35.34 H new ATOM 0 HG SER A 5 -2.706 2.572 -15.728 1.00 74.21 H new ATOM 56 N ASP A 6 -5.049 -0.970 -12.137 1.00 63.31 N ATOM 57 CA ASP A 6 -5.879 -2.157 -11.969 1.00 22.42 C ATOM 58 C ASP A 6 -5.028 -3.423 -11.990 1.00 63.24 C ATOM 59 O ASP A 6 -5.495 -4.492 -12.386 1.00 1.33 O ATOM 60 CB ASP A 6 -6.941 -2.223 -13.068 1.00 22.25 C ATOM 61 CG ASP A 6 -8.152 -3.037 -12.655 1.00 5.24 C ATOM 62 OD1 ASP A 6 -9.099 -2.448 -12.093 1.00 1.14 O ATOM 63 OD2 ASP A 6 -8.152 -4.262 -12.894 1.00 71.21 O ATOM 0 H ASP A 6 -5.053 -0.336 -11.338 1.00 63.31 H new ATOM 0 HA ASP A 6 -6.374 -2.090 -11.000 1.00 22.42 H new ATOM 0 HB2 ASP A 6 -7.257 -1.212 -13.325 1.00 22.25 H new ATOM 0 HB3 ASP A 6 -6.503 -2.658 -13.966 1.00 22.25 H new ATOM 68 N CYS A 7 -3.776 -3.296 -11.564 1.00 3.51 N ATOM 69 CA CYS A 7 -2.858 -4.428 -11.535 1.00 42.22 C ATOM 70 C CYS A 7 -2.648 -4.922 -10.107 1.00 3.33 C ATOM 71 O CYS A 7 -2.902 -4.197 -9.145 1.00 73.30 O ATOM 72 CB CYS A 7 -1.514 -4.038 -12.154 1.00 52.25 C ATOM 73 SG CYS A 7 -1.649 -2.885 -13.558 1.00 53.15 S ATOM 0 H CYS A 7 -3.373 -2.419 -11.234 1.00 3.51 H new ATOM 0 HA CYS A 7 -3.299 -5.236 -12.119 1.00 42.22 H new ATOM 0 HB2 CYS A 7 -0.889 -3.585 -11.384 1.00 52.25 H new ATOM 0 HB3 CYS A 7 -1.004 -4.942 -12.487 1.00 52.25 H new ATOM 78 N MET A 8 -2.181 -6.159 -9.977 1.00 74.41 N ATOM 79 CA MET A 8 -1.936 -6.750 -8.666 1.00 44.35 C ATOM 80 C MET A 8 -0.558 -7.402 -8.614 1.00 22.12 C ATOM 81 O MET A 8 -0.002 -7.817 -9.631 1.00 5.41 O ATOM 82 CB MET A 8 -3.015 -7.783 -8.338 1.00 61.13 C ATOM 83 CG MET A 8 -4.402 -7.182 -8.174 1.00 25.32 C ATOM 84 SD MET A 8 -5.463 -8.169 -7.101 1.00 52.02 S ATOM 85 CE MET A 8 -6.180 -6.893 -6.068 1.00 24.42 C ATOM 0 H MET A 8 -1.965 -6.772 -10.763 1.00 74.41 H new ATOM 0 HA MET A 8 -1.970 -5.953 -7.923 1.00 44.35 H new ATOM 0 HB2 MET A 8 -3.043 -8.531 -9.131 1.00 61.13 H new ATOM 0 HB3 MET A 8 -2.742 -8.302 -7.419 1.00 61.13 H new ATOM 0 HG2 MET A 8 -4.312 -6.176 -7.764 1.00 25.32 H new ATOM 0 HG3 MET A 8 -4.871 -7.086 -9.153 1.00 25.32 H new ATOM 0 HE1 MET A 8 -6.862 -7.347 -5.349 1.00 24.42 H new ATOM 0 HE2 MET A 8 -5.387 -6.369 -5.534 1.00 24.42 H new ATOM 0 HE3 MET A 8 -6.727 -6.186 -6.691 1.00 24.42 H new ATOM 95 N PRO A 9 0.008 -7.496 -7.401 1.00 74.11 N ATOM 96 CA PRO A 9 1.327 -8.097 -7.187 1.00 63.44 C ATOM 97 C PRO A 9 1.320 -9.606 -7.409 1.00 34.13 C ATOM 98 O PRO A 9 0.616 -10.342 -6.716 1.00 40.01 O ATOM 99 CB PRO A 9 1.632 -7.773 -5.723 1.00 32.33 C ATOM 100 CG PRO A 9 0.295 -7.607 -5.086 1.00 4.21 C ATOM 101 CD PRO A 9 -0.598 -7.023 -6.145 1.00 72.11 C ATOM 0 HA PRO A 9 2.069 -7.711 -7.886 1.00 63.44 H new ATOM 0 HB2 PRO A 9 2.199 -8.575 -5.250 1.00 32.33 H new ATOM 0 HB3 PRO A 9 2.228 -6.865 -5.634 1.00 32.33 H new ATOM 0 HG2 PRO A 9 -0.091 -8.564 -4.734 1.00 4.21 H new ATOM 0 HG3 PRO A 9 0.355 -6.949 -4.219 1.00 4.21 H new ATOM 0 HD2 PRO A 9 -1.626 -7.369 -6.039 1.00 72.11 H new ATOM 0 HD3 PRO A 9 -0.622 -5.934 -6.095 1.00 72.11 H new ATOM 109 N CYS A 10 2.107 -10.061 -8.378 1.00 33.32 N ATOM 110 CA CYS A 10 2.191 -11.483 -8.691 1.00 1.41 C ATOM 111 C CYS A 10 3.625 -11.986 -8.552 1.00 50.14 C ATOM 112 O CYS A 10 4.358 -12.081 -9.536 1.00 24.14 O ATOM 113 CB CYS A 10 1.682 -11.745 -10.109 1.00 54.25 C ATOM 114 SG CYS A 10 0.026 -12.502 -10.177 1.00 1.11 S ATOM 0 H CYS A 10 2.696 -9.466 -8.960 1.00 33.32 H new ATOM 0 HA CYS A 10 1.564 -12.024 -7.982 1.00 1.41 H new ATOM 0 HB2 CYS A 10 1.662 -10.802 -10.656 1.00 54.25 H new ATOM 0 HB3 CYS A 10 2.389 -12.397 -10.623 1.00 54.25 H new ATOM 119 N GLY A 11 4.018 -12.307 -7.323 1.00 74.43 N ATOM 120 CA GLY A 11 5.362 -12.797 -7.078 1.00 75.11 C ATOM 121 C GLY A 11 6.425 -11.894 -7.672 1.00 32.34 C ATOM 122 O GLY A 11 7.163 -12.299 -8.568 1.00 64.51 O ATOM 0 H GLY A 11 3.430 -12.236 -6.493 1.00 74.43 H new ATOM 0 HA2 GLY A 11 5.523 -12.885 -6.004 1.00 75.11 H new ATOM 0 HA3 GLY A 11 5.463 -13.798 -7.498 1.00 75.11 H new ATOM 126 N GLY A 12 6.502 -10.665 -7.171 1.00 40.21 N ATOM 127 CA GLY A 12 7.484 -9.721 -7.671 1.00 4.22 C ATOM 128 C GLY A 12 7.151 -9.219 -9.062 1.00 12.44 C ATOM 129 O GLY A 12 7.986 -8.602 -9.722 1.00 62.43 O ATOM 0 H GLY A 12 5.902 -10.306 -6.428 1.00 40.21 H new ATOM 0 HA2 GLY A 12 7.549 -8.874 -6.988 1.00 4.22 H new ATOM 0 HA3 GLY A 12 8.465 -10.195 -7.685 1.00 4.22 H new ATOM 133 N GLU A 13 5.927 -9.484 -9.507 1.00 72.02 N ATOM 134 CA GLU A 13 5.487 -9.056 -10.830 1.00 33.20 C ATOM 135 C GLU A 13 4.275 -8.135 -10.728 1.00 53.55 C ATOM 136 O GLU A 13 3.908 -7.689 -9.640 1.00 62.54 O ATOM 137 CB GLU A 13 5.146 -10.271 -11.696 1.00 44.21 C ATOM 138 CG GLU A 13 6.202 -11.363 -11.655 1.00 10.13 C ATOM 139 CD GLU A 13 5.769 -12.621 -12.382 1.00 51.24 C ATOM 140 OE1 GLU A 13 5.647 -13.675 -11.725 1.00 23.32 O ATOM 141 OE2 GLU A 13 5.551 -12.550 -13.610 1.00 43.02 O ATOM 0 H GLU A 13 5.223 -9.992 -8.972 1.00 72.02 H new ATOM 0 HA GLU A 13 6.303 -8.504 -11.296 1.00 33.20 H new ATOM 0 HB2 GLU A 13 4.193 -10.686 -11.366 1.00 44.21 H new ATOM 0 HB3 GLU A 13 5.012 -9.945 -12.728 1.00 44.21 H new ATOM 0 HG2 GLU A 13 7.123 -10.989 -12.101 1.00 10.13 H new ATOM 0 HG3 GLU A 13 6.427 -11.607 -10.617 1.00 10.13 H new ATOM 148 N CYS A 14 3.657 -7.852 -11.870 1.00 52.43 N ATOM 149 CA CYS A 14 2.487 -6.983 -11.912 1.00 41.54 C ATOM 150 C CYS A 14 1.552 -7.383 -13.050 1.00 64.22 C ATOM 151 O CYS A 14 1.837 -7.129 -14.221 1.00 12.30 O ATOM 152 CB CYS A 14 2.916 -5.523 -12.080 1.00 34.34 C ATOM 153 SG CYS A 14 1.787 -4.323 -11.303 1.00 35.23 S ATOM 0 H CYS A 14 3.947 -8.212 -12.779 1.00 52.43 H new ATOM 0 HA CYS A 14 1.951 -7.092 -10.969 1.00 41.54 H new ATOM 0 HB2 CYS A 14 3.912 -5.397 -11.655 1.00 34.34 H new ATOM 0 HB3 CYS A 14 2.992 -5.298 -13.144 1.00 34.34 H new ATOM 158 N CYS A 15 0.436 -8.011 -12.698 1.00 33.33 N ATOM 159 CA CYS A 15 -0.542 -8.448 -13.687 1.00 44.14 C ATOM 160 C CYS A 15 -1.653 -7.414 -13.848 1.00 23.25 C ATOM 161 O CYS A 15 -2.452 -7.199 -12.936 1.00 2.13 O ATOM 162 CB CYS A 15 -1.140 -9.797 -13.284 1.00 24.03 C ATOM 163 SG CYS A 15 -1.854 -10.739 -14.670 1.00 44.31 S ATOM 0 H CYS A 15 0.186 -8.229 -11.734 1.00 33.33 H new ATOM 0 HA CYS A 15 -0.030 -8.557 -14.643 1.00 44.14 H new ATOM 0 HB2 CYS A 15 -0.364 -10.399 -12.811 1.00 24.03 H new ATOM 0 HB3 CYS A 15 -1.914 -9.630 -12.535 1.00 24.03 H new ATOM 168 N CYS A 16 -1.697 -6.777 -15.013 1.00 20.11 N ATOM 169 CA CYS A 16 -2.709 -5.766 -15.294 1.00 43.12 C ATOM 170 C CYS A 16 -3.804 -6.328 -16.196 1.00 64.12 C ATOM 171 O CYS A 16 -3.579 -7.282 -16.941 1.00 2.33 O ATOM 172 CB CYS A 16 -2.068 -4.543 -15.953 1.00 41.20 C ATOM 173 SG CYS A 16 -0.605 -3.906 -15.074 1.00 40.31 S ATOM 0 H CYS A 16 -1.043 -6.943 -15.778 1.00 20.11 H new ATOM 0 HA CYS A 16 -3.160 -5.467 -14.348 1.00 43.12 H new ATOM 0 HB2 CYS A 16 -1.782 -4.801 -16.973 1.00 41.20 H new ATOM 0 HB3 CYS A 16 -2.812 -3.749 -16.022 1.00 41.20 H new ATOM 178 N GLU A 17 -4.988 -5.730 -16.123 1.00 54.40 N ATOM 179 CA GLU A 17 -6.118 -6.171 -16.933 1.00 21.34 C ATOM 180 C GLU A 17 -5.771 -6.133 -18.418 1.00 43.30 C ATOM 181 O GLU A 17 -4.832 -5.460 -18.845 1.00 22.23 O ATOM 182 CB GLU A 17 -7.342 -5.295 -16.661 1.00 14.12 C ATOM 183 CG GLU A 17 -8.279 -5.866 -15.609 1.00 63.34 C ATOM 184 CD GLU A 17 -9.595 -5.117 -15.531 1.00 4.00 C ATOM 185 OE1 GLU A 17 -10.292 -5.251 -14.504 1.00 13.43 O ATOM 186 OE2 GLU A 17 -9.927 -4.398 -16.496 1.00 1.30 O ATOM 0 H GLU A 17 -5.190 -4.939 -15.512 1.00 54.40 H new ATOM 0 HA GLU A 17 -6.349 -7.200 -16.658 1.00 21.34 H new ATOM 0 HB2 GLU A 17 -7.008 -4.308 -16.340 1.00 14.12 H new ATOM 0 HB3 GLU A 17 -7.894 -5.158 -17.591 1.00 14.12 H new ATOM 0 HG2 GLU A 17 -8.475 -6.915 -15.833 1.00 63.34 H new ATOM 0 HG3 GLU A 17 -7.789 -5.834 -14.636 1.00 63.34 H new ATOM 193 N PRO A 18 -6.546 -6.872 -19.226 1.00 5.03 N ATOM 194 CA PRO A 18 -7.666 -7.677 -18.729 1.00 45.11 C ATOM 195 C PRO A 18 -7.199 -8.879 -17.914 1.00 54.53 C ATOM 196 O PRO A 18 -7.999 -9.540 -17.253 1.00 41.24 O ATOM 197 CB PRO A 18 -8.366 -8.138 -20.010 1.00 21.33 C ATOM 198 CG PRO A 18 -7.302 -8.115 -21.053 1.00 33.04 C ATOM 199 CD PRO A 18 -6.387 -6.979 -20.686 1.00 35.42 C ATOM 0 HA PRO A 18 -8.309 -7.110 -18.056 1.00 45.11 H new ATOM 0 HB2 PRO A 18 -8.785 -9.137 -19.894 1.00 21.33 H new ATOM 0 HB3 PRO A 18 -9.191 -7.475 -20.271 1.00 21.33 H new ATOM 0 HG2 PRO A 18 -6.760 -9.060 -21.078 1.00 33.04 H new ATOM 0 HG3 PRO A 18 -7.730 -7.967 -22.044 1.00 33.04 H new ATOM 0 HD2 PRO A 18 -5.354 -7.189 -20.964 1.00 35.42 H new ATOM 0 HD3 PRO A 18 -6.671 -6.055 -21.190 1.00 35.42 H new ATOM 207 N ASN A 19 -5.900 -9.155 -17.966 1.00 54.03 N ATOM 208 CA ASN A 19 -5.328 -10.278 -17.232 1.00 51.14 C ATOM 209 C ASN A 19 -5.712 -10.216 -15.757 1.00 74.33 C ATOM 210 O ASN A 19 -6.319 -9.246 -15.303 1.00 44.11 O ATOM 211 CB ASN A 19 -3.805 -10.283 -17.374 1.00 64.33 C ATOM 212 CG ASN A 19 -3.354 -9.940 -18.781 1.00 3.22 C ATOM 213 OD1 ASN A 19 -3.811 -10.538 -19.755 1.00 31.12 O ATOM 214 ND2 ASN A 19 -2.451 -8.972 -18.893 1.00 15.11 N ATOM 0 H ASN A 19 -5.224 -8.617 -18.508 1.00 54.03 H new ATOM 0 HA ASN A 19 -5.729 -11.199 -17.655 1.00 51.14 H new ATOM 0 HB2 ASN A 19 -3.375 -9.567 -16.673 1.00 64.33 H new ATOM 0 HB3 ASN A 19 -3.421 -11.266 -17.102 1.00 64.33 H new ATOM 0 HD21 ASN A 19 -2.109 -8.698 -19.814 1.00 15.11 H new ATOM 0 HD22 ASN A 19 -2.100 -8.503 -18.058 1.00 15.11 H new ATOM 221 N SER A 20 -5.355 -11.259 -15.014 1.00 41.22 N ATOM 222 CA SER A 20 -5.665 -11.325 -13.591 1.00 21.12 C ATOM 223 C SER A 20 -4.520 -11.969 -12.815 1.00 21.01 C ATOM 224 O SER A 20 -3.801 -12.821 -13.339 1.00 1.43 O ATOM 225 CB SER A 20 -6.956 -12.114 -13.365 1.00 12.23 C ATOM 226 OG SER A 20 -8.094 -11.285 -13.523 1.00 55.30 O ATOM 0 H SER A 20 -4.851 -12.069 -15.374 1.00 41.22 H new ATOM 0 HA SER A 20 -5.801 -10.307 -13.226 1.00 21.12 H new ATOM 0 HB2 SER A 20 -7.006 -12.944 -14.069 1.00 12.23 H new ATOM 0 HB3 SER A 20 -6.952 -12.545 -12.364 1.00 12.23 H new ATOM 0 HG SER A 20 -7.858 -10.505 -14.067 1.00 55.30 H new ATOM 232 N CYS A 21 -4.356 -11.556 -11.563 1.00 12.13 N ATOM 233 CA CYS A 21 -3.299 -12.090 -10.713 1.00 33.25 C ATOM 234 C CYS A 21 -3.842 -13.175 -9.787 1.00 70.40 C ATOM 235 O CYS A 21 -4.323 -12.887 -8.691 1.00 12.21 O ATOM 236 CB CYS A 21 -2.665 -10.970 -9.886 1.00 14.31 C ATOM 237 SG CYS A 21 -1.196 -11.483 -8.940 1.00 65.44 S ATOM 0 H CYS A 21 -4.942 -10.852 -11.114 1.00 12.13 H new ATOM 0 HA CYS A 21 -2.539 -12.532 -11.357 1.00 33.25 H new ATOM 0 HB2 CYS A 21 -2.387 -10.153 -10.553 1.00 14.31 H new ATOM 0 HB3 CYS A 21 -3.410 -10.577 -9.194 1.00 14.31 H new ATOM 242 N ILE A 22 -3.761 -14.423 -10.236 1.00 64.21 N ATOM 243 CA ILE A 22 -4.242 -15.551 -9.448 1.00 61.12 C ATOM 244 C ILE A 22 -3.199 -16.661 -9.383 1.00 63.42 C ATOM 245 O ILE A 22 -2.346 -16.779 -10.264 1.00 15.31 O ATOM 246 CB ILE A 22 -5.550 -16.124 -10.026 1.00 3.13 C ATOM 247 CG1 ILE A 22 -6.503 -14.990 -10.410 1.00 64.33 C ATOM 248 CG2 ILE A 22 -6.208 -17.058 -9.021 1.00 64.44 C ATOM 249 CD1 ILE A 22 -7.048 -14.230 -9.222 1.00 32.12 C ATOM 0 H ILE A 22 -3.367 -14.678 -11.141 1.00 64.21 H new ATOM 0 HA ILE A 22 -4.432 -15.175 -8.443 1.00 61.12 H new ATOM 0 HB ILE A 22 -5.314 -16.695 -10.924 1.00 3.13 H new ATOM 0 HG12 ILE A 22 -5.981 -14.295 -11.067 1.00 64.33 H new ATOM 0 HG13 ILE A 22 -7.335 -15.403 -10.980 1.00 64.33 H new ATOM 0 HG21 ILE A 22 -7.131 -17.455 -9.443 1.00 64.44 H new ATOM 0 HG22 ILE A 22 -5.531 -17.881 -8.791 1.00 64.44 H new ATOM 0 HG23 ILE A 22 -6.434 -16.508 -8.107 1.00 64.44 H new ATOM 0 HD11 ILE A 22 -7.716 -13.442 -9.570 1.00 32.12 H new ATOM 0 HD12 ILE A 22 -7.599 -14.913 -8.575 1.00 32.12 H new ATOM 0 HD13 ILE A 22 -6.223 -13.787 -8.664 1.00 32.12 H new ATOM 261 N ASP A 23 -3.273 -17.475 -8.336 1.00 13.13 N ATOM 262 CA ASP A 23 -2.337 -18.579 -8.157 1.00 12.33 C ATOM 263 C ASP A 23 -0.897 -18.076 -8.162 1.00 21.00 C ATOM 264 O ASP A 23 0.034 -18.832 -8.435 1.00 62.21 O ATOM 265 CB ASP A 23 -2.530 -19.623 -9.258 1.00 11.24 C ATOM 266 CG ASP A 23 -1.931 -20.967 -8.892 1.00 51.34 C ATOM 267 OD1 ASP A 23 -2.349 -21.543 -7.867 1.00 11.14 O ATOM 268 OD2 ASP A 23 -1.044 -21.442 -9.632 1.00 2.11 O ATOM 0 H ASP A 23 -3.972 -17.391 -7.598 1.00 13.13 H new ATOM 0 HA ASP A 23 -2.538 -19.041 -7.190 1.00 12.33 H new ATOM 0 HB2 ASP A 23 -3.595 -19.745 -9.457 1.00 11.24 H new ATOM 0 HB3 ASP A 23 -2.073 -19.264 -10.180 1.00 11.24 H new ATOM 273 N GLY A 24 -0.722 -16.793 -7.859 1.00 22.21 N ATOM 274 CA GLY A 24 0.607 -16.211 -7.836 1.00 23.23 C ATOM 275 C GLY A 24 1.167 -15.988 -9.227 1.00 30.23 C ATOM 276 O GLY A 24 2.319 -15.583 -9.384 1.00 24.13 O ATOM 0 H GLY A 24 -1.477 -16.147 -7.629 1.00 22.21 H new ATOM 0 HA2 GLY A 24 0.575 -15.260 -7.304 1.00 23.23 H new ATOM 0 HA3 GLY A 24 1.277 -16.865 -7.279 1.00 23.23 H new ATOM 280 N THR A 25 0.350 -16.254 -10.241 1.00 62.54 N ATOM 281 CA THR A 25 0.771 -16.083 -11.626 1.00 73.42 C ATOM 282 C THR A 25 -0.178 -15.158 -12.379 1.00 14.22 C ATOM 283 O THR A 25 -1.243 -14.800 -11.874 1.00 50.11 O ATOM 284 CB THR A 25 0.843 -17.435 -12.362 1.00 41.54 C ATOM 285 OG1 THR A 25 1.498 -17.270 -13.625 1.00 54.13 O ATOM 286 CG2 THR A 25 -0.549 -18.009 -12.578 1.00 10.41 C ATOM 0 H THR A 25 -0.607 -16.589 -10.129 1.00 62.54 H new ATOM 0 HA THR A 25 1.765 -15.637 -11.601 1.00 73.42 H new ATOM 0 HB THR A 25 1.413 -18.130 -11.745 1.00 41.54 H new ATOM 0 HG1 THR A 25 1.542 -18.134 -14.086 1.00 54.13 H new ATOM 0 HG21 THR A 25 -0.472 -18.963 -13.099 1.00 10.41 H new ATOM 0 HG22 THR A 25 -1.034 -18.160 -11.614 1.00 10.41 H new ATOM 0 HG23 THR A 25 -1.140 -17.315 -13.176 1.00 10.41 H new ATOM 294 N CYS A 26 0.213 -14.774 -13.589 1.00 41.40 N ATOM 295 CA CYS A 26 -0.603 -13.889 -14.412 1.00 62.44 C ATOM 296 C CYS A 26 -1.549 -14.693 -15.301 1.00 2.55 C ATOM 297 O CYS A 26 -1.148 -15.212 -16.343 1.00 32.34 O ATOM 298 CB CYS A 26 0.289 -12.995 -15.276 1.00 21.21 C ATOM 299 SG CYS A 26 -0.529 -11.479 -15.868 1.00 60.13 S ATOM 0 H CYS A 26 1.091 -15.062 -14.022 1.00 41.40 H new ATOM 0 HA CYS A 26 -1.199 -13.263 -13.748 1.00 62.44 H new ATOM 0 HB2 CYS A 26 1.173 -12.718 -14.701 1.00 21.21 H new ATOM 0 HB3 CYS A 26 0.635 -13.568 -16.136 1.00 21.21 H new ATOM 304 N HIS A 27 -2.806 -14.789 -14.881 1.00 33.42 N ATOM 305 CA HIS A 27 -3.810 -15.528 -15.638 1.00 73.31 C ATOM 306 C HIS A 27 -4.332 -14.695 -16.805 1.00 72.41 C ATOM 307 O HIS A 27 -5.186 -13.826 -16.628 1.00 11.03 O ATOM 308 CB HIS A 27 -4.970 -15.935 -14.728 1.00 5.43 C ATOM 309 CG HIS A 27 -4.619 -17.024 -13.762 1.00 21.13 C ATOM 310 ND1 HIS A 27 -5.297 -18.224 -13.702 1.00 5.43 N ATOM 311 CD2 HIS A 27 -3.654 -17.091 -12.815 1.00 30.12 C ATOM 312 CE1 HIS A 27 -4.765 -18.980 -12.759 1.00 23.54 C ATOM 313 NE2 HIS A 27 -3.766 -18.317 -12.205 1.00 42.44 N ATOM 0 H HIS A 27 -3.154 -14.365 -14.021 1.00 33.42 H new ATOM 0 HA HIS A 27 -3.339 -16.426 -16.037 1.00 73.31 H new ATOM 0 HB2 HIS A 27 -5.308 -15.061 -14.171 1.00 5.43 H new ATOM 0 HB3 HIS A 27 -5.807 -16.263 -15.344 1.00 5.43 H new ATOM 0 HD1 HIS A 27 -6.086 -18.486 -14.293 1.00 5.43 H new ATOM 0 HD2 HIS A 27 -2.931 -16.324 -12.582 1.00 30.12 H new ATOM 0 HE1 HIS A 27 -5.092 -19.973 -12.487 1.00 23.54 H new ATOM 321 N HIS A 28 -3.813 -14.967 -17.998 1.00 41.53 N ATOM 322 CA HIS A 28 -4.227 -14.242 -19.195 1.00 4.23 C ATOM 323 C HIS A 28 -5.746 -14.250 -19.337 1.00 3.35 C ATOM 324 O HIS A 28 -6.439 -14.989 -18.639 1.00 71.22 O ATOM 325 CB HIS A 28 -3.583 -14.858 -20.438 1.00 14.34 C ATOM 326 CG HIS A 28 -3.667 -16.353 -20.477 1.00 55.51 C ATOM 327 ND1 HIS A 28 -2.742 -17.141 -21.127 1.00 22.40 N ATOM 328 CD2 HIS A 28 -4.574 -17.203 -19.941 1.00 2.22 C ATOM 329 CE1 HIS A 28 -3.076 -18.412 -20.990 1.00 72.12 C ATOM 330 NE2 HIS A 28 -4.184 -18.477 -20.274 1.00 11.30 N ATOM 0 H HIS A 28 -3.106 -15.683 -18.162 1.00 41.53 H new ATOM 0 HA HIS A 28 -3.895 -13.208 -19.097 1.00 4.23 H new ATOM 0 HB2 HIS A 28 -4.066 -14.452 -21.327 1.00 14.34 H new ATOM 0 HB3 HIS A 28 -2.535 -14.560 -20.480 1.00 14.34 H new ATOM 0 HD2 HIS A 28 -5.442 -16.930 -19.360 1.00 2.22 H new ATOM 0 HE1 HIS A 28 -2.535 -19.255 -21.395 1.00 72.12 H new ATOM 0 HE2 HIS A 28 -4.671 -19.334 -20.011 1.00 11.30 H new ATOM 338 N GLU A 29 -6.255 -13.422 -20.243 1.00 41.52 N ATOM 339 CA GLU A 29 -7.692 -13.333 -20.474 1.00 40.02 C ATOM 340 C GLU A 29 -7.999 -13.252 -21.967 1.00 32.22 C ATOM 341 O GLU A 29 -7.132 -12.913 -22.772 1.00 74.13 O ATOM 342 CB GLU A 29 -8.272 -12.113 -19.756 1.00 52.32 C ATOM 343 CG GLU A 29 -8.718 -12.399 -18.332 1.00 62.31 C ATOM 344 CD GLU A 29 -9.912 -11.563 -17.915 1.00 3.21 C ATOM 345 OE1 GLU A 29 -10.542 -11.899 -16.891 1.00 32.44 O ATOM 346 OE2 GLU A 29 -10.216 -10.573 -18.612 1.00 2.40 O ATOM 0 H GLU A 29 -5.694 -12.803 -20.829 1.00 41.52 H new ATOM 0 HA GLU A 29 -8.155 -14.235 -20.074 1.00 40.02 H new ATOM 0 HB2 GLU A 29 -7.523 -11.321 -19.741 1.00 52.32 H new ATOM 0 HB3 GLU A 29 -9.122 -11.737 -20.325 1.00 52.32 H new ATOM 0 HG2 GLU A 29 -8.969 -13.456 -18.239 1.00 62.31 H new ATOM 0 HG3 GLU A 29 -7.889 -12.207 -17.650 1.00 62.31 H new ATOM 353 N SER A 30 -9.239 -13.567 -22.328 1.00 11.14 N ATOM 354 CA SER A 30 -9.661 -13.535 -23.723 1.00 44.42 C ATOM 355 C SER A 30 -10.712 -12.452 -23.948 1.00 71.32 C ATOM 356 O SER A 30 -10.586 -11.627 -24.853 1.00 4.24 O ATOM 357 CB SER A 30 -10.217 -14.897 -24.142 1.00 1.13 C ATOM 358 OG SER A 30 -11.258 -15.311 -23.274 1.00 52.12 O ATOM 0 H SER A 30 -9.969 -13.847 -21.673 1.00 11.14 H new ATOM 0 HA SER A 30 -8.789 -13.303 -24.335 1.00 44.42 H new ATOM 0 HB2 SER A 30 -10.592 -14.842 -25.164 1.00 1.13 H new ATOM 0 HB3 SER A 30 -9.417 -15.638 -24.135 1.00 1.13 H new ATOM 0 HG SER A 30 -11.598 -16.183 -23.564 1.00 52.12 H new ATOM 364 N SER A 31 -11.750 -12.463 -23.118 1.00 73.13 N ATOM 365 CA SER A 31 -12.827 -11.486 -23.228 1.00 2.51 C ATOM 366 C SER A 31 -13.217 -10.951 -21.853 1.00 43.53 C ATOM 367 O SER A 31 -12.933 -11.556 -20.820 1.00 23.13 O ATOM 368 CB SER A 31 -14.045 -12.112 -23.909 1.00 15.45 C ATOM 369 OG SER A 31 -14.127 -13.499 -23.632 1.00 72.12 O ATOM 0 H SER A 31 -11.868 -13.138 -22.362 1.00 73.13 H new ATOM 0 HA SER A 31 -12.469 -10.654 -23.834 1.00 2.51 H new ATOM 0 HB2 SER A 31 -14.953 -11.615 -23.566 1.00 15.45 H new ATOM 0 HB3 SER A 31 -13.984 -11.956 -24.986 1.00 15.45 H new ATOM 0 HG SER A 31 -14.915 -13.875 -24.077 1.00 72.12 H new ATOM 375 N PRO A 32 -13.884 -9.787 -21.840 1.00 21.03 N ATOM 376 CA PRO A 32 -14.328 -9.144 -20.600 1.00 12.24 C ATOM 377 C PRO A 32 -15.457 -9.912 -19.921 1.00 12.44 C ATOM 378 O PRO A 32 -16.607 -9.855 -20.354 1.00 11.32 O ATOM 379 CB PRO A 32 -14.821 -7.772 -21.068 1.00 65.22 C ATOM 380 CG PRO A 32 -15.203 -7.974 -22.494 1.00 3.31 C ATOM 381 CD PRO A 32 -14.256 -9.010 -23.034 1.00 33.12 C ATOM 0 HA PRO A 32 -13.531 -9.095 -19.858 1.00 12.24 H new ATOM 0 HB2 PRO A 32 -15.670 -7.433 -20.475 1.00 65.22 H new ATOM 0 HB3 PRO A 32 -14.042 -7.016 -20.970 1.00 65.22 H new ATOM 0 HG2 PRO A 32 -16.237 -8.309 -22.577 1.00 3.31 H new ATOM 0 HG3 PRO A 32 -15.124 -7.043 -23.055 1.00 3.31 H new ATOM 0 HD2 PRO A 32 -14.733 -9.636 -23.788 1.00 33.12 H new ATOM 0 HD3 PRO A 32 -13.385 -8.553 -23.503 1.00 33.12 H new ATOM 389 N ASN A 33 -15.121 -10.629 -18.853 1.00 44.15 N ATOM 390 CA ASN A 33 -16.107 -11.408 -18.114 1.00 70.44 C ATOM 391 C ASN A 33 -16.223 -10.915 -16.676 1.00 13.25 C ATOM 392 O ASN A 33 -17.042 -11.413 -15.903 1.00 2.52 O ATOM 393 CB ASN A 33 -15.730 -12.891 -18.128 1.00 21.21 C ATOM 394 CG ASN A 33 -16.079 -13.565 -19.441 1.00 43.41 C ATOM 395 OD1 ASN A 33 -16.258 -12.902 -20.463 1.00 14.21 O ATOM 396 ND2 ASN A 33 -16.176 -14.889 -19.419 1.00 53.22 N ATOM 0 H ASN A 33 -14.173 -10.686 -18.480 1.00 44.15 H new ATOM 0 HA ASN A 33 -17.074 -11.281 -18.602 1.00 70.44 H new ATOM 0 HB2 ASN A 33 -14.661 -12.993 -17.944 1.00 21.21 H new ATOM 0 HB3 ASN A 33 -16.244 -13.401 -17.313 1.00 21.21 H new ATOM 0 HD21 ASN A 33 -16.407 -15.398 -20.272 1.00 53.22 H new ATOM 0 HD22 ASN A 33 -16.019 -15.397 -18.549 1.00 53.22 H new TER 403 ASN A 33