USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=8 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 Single : A 1 GLU N :NH3+ 167:sc= 0 (180deg=-0.111) 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= -0.312 X(o=-0.31,f=-0.36) USER MOD Single : A 20 SER OG : rot 18:sc= 0.00161 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.117 USER MOD Single : A 27 HIS : no HE2:sc= -2.84 K(o=-2.8,f=-3.4) USER MOD Single : A 28 HIS :FLIP no HE2:sc= -0.151 F(o=-0.95,f=-0.15) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=-0.0077) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 2.652 1.613 -1.405 1.00 3.40 N ATOM 2 CA GLU A 1 3.205 0.362 -1.910 1.00 50.24 C ATOM 3 C GLU A 1 2.254 -0.287 -2.912 1.00 22.31 C ATOM 4 O GLU A 1 1.666 -1.333 -2.637 1.00 33.11 O ATOM 5 CB GLU A 1 3.483 -0.602 -0.755 1.00 51.12 C ATOM 6 CG GLU A 1 2.307 -0.772 0.192 1.00 71.22 C ATOM 7 CD GLU A 1 2.313 -2.116 0.893 1.00 31.45 C ATOM 8 OE1 GLU A 1 3.325 -2.839 0.781 1.00 61.34 O ATOM 9 OE2 GLU A 1 1.306 -2.446 1.555 1.00 43.42 O ATOM 0 H1 GLU A 1 3.197 1.924 -0.576 1.00 3.40 H new ATOM 0 H2 GLU A 1 2.705 2.340 -2.146 1.00 3.40 H new ATOM 0 H3 GLU A 1 1.659 1.469 -1.132 1.00 3.40 H new ATOM 0 HA GLU A 1 4.143 0.587 -2.418 1.00 50.24 H new ATOM 0 HB2 GLU A 1 3.754 -1.576 -1.163 1.00 51.12 H new ATOM 0 HB3 GLU A 1 4.344 -0.242 -0.191 1.00 51.12 H new ATOM 0 HG2 GLU A 1 2.328 0.023 0.938 1.00 71.22 H new ATOM 0 HG3 GLU A 1 1.377 -0.661 -0.366 1.00 71.22 H new ATOM 16 N ASP A 2 2.109 0.341 -4.074 1.00 21.45 N ATOM 17 CA ASP A 2 1.231 -0.175 -5.117 1.00 34.41 C ATOM 18 C ASP A 2 2.038 -0.653 -6.320 1.00 31.42 C ATOM 19 O ASP A 2 3.165 -0.210 -6.540 1.00 43.12 O ATOM 20 CB ASP A 2 0.233 0.900 -5.551 1.00 61.32 C ATOM 21 CG ASP A 2 -0.982 0.961 -4.647 1.00 1.55 C ATOM 22 OD1 ASP A 2 -1.788 1.902 -4.801 1.00 15.15 O ATOM 23 OD2 ASP A 2 -1.126 0.070 -3.784 1.00 22.31 O ATOM 0 H ASP A 2 2.588 1.208 -4.317 1.00 21.45 H new ATOM 0 HA ASP A 2 0.684 -1.025 -4.709 1.00 34.41 H new ATOM 0 HB2 ASP A 2 0.728 1.871 -5.555 1.00 61.32 H new ATOM 0 HB3 ASP A 2 -0.088 0.702 -6.574 1.00 61.32 H new ATOM 28 N CYS A 3 1.454 -1.561 -7.095 1.00 21.43 N ATOM 29 CA CYS A 3 2.119 -2.102 -8.274 1.00 53.34 C ATOM 30 C CYS A 3 1.842 -1.234 -9.499 1.00 65.43 C ATOM 31 O CYS A 3 2.753 -0.628 -10.062 1.00 62.41 O ATOM 32 CB CYS A 3 1.653 -3.536 -8.536 1.00 5.42 C ATOM 33 SG CYS A 3 2.874 -4.565 -9.414 1.00 13.25 S ATOM 0 H CYS A 3 0.521 -1.938 -6.927 1.00 21.43 H new ATOM 0 HA CYS A 3 3.193 -2.105 -8.086 1.00 53.34 H new ATOM 0 HB2 CYS A 3 1.413 -4.009 -7.584 1.00 5.42 H new ATOM 0 HB3 CYS A 3 0.732 -3.507 -9.118 1.00 5.42 H new ATOM 38 N GLY A 4 0.578 -1.180 -9.907 1.00 32.44 N ATOM 39 CA GLY A 4 0.204 -0.385 -11.061 1.00 72.24 C ATOM 40 C GLY A 4 -1.286 -0.114 -11.120 1.00 54.34 C ATOM 41 O GLY A 4 -2.002 -0.323 -10.141 1.00 24.23 O ATOM 0 H GLY A 4 -0.194 -1.673 -9.458 1.00 32.44 H new ATOM 0 HA2 GLY A 4 0.742 0.563 -11.035 1.00 72.24 H new ATOM 0 HA3 GLY A 4 0.512 -0.902 -11.970 1.00 72.24 H new ATOM 45 N SER A 5 -1.756 0.356 -12.272 1.00 22.50 N ATOM 46 CA SER A 5 -3.170 0.662 -12.453 1.00 60.41 C ATOM 47 C SER A 5 -4.023 -0.593 -12.290 1.00 65.11 C ATOM 48 O SER A 5 -4.206 -1.360 -13.236 1.00 5.22 O ATOM 49 CB SER A 5 -3.407 1.278 -13.833 1.00 75.42 C ATOM 50 OG SER A 5 -4.749 1.713 -13.973 1.00 44.43 O ATOM 0 H SER A 5 -1.178 0.533 -13.093 1.00 22.50 H new ATOM 0 HA SER A 5 -3.462 1.380 -11.687 1.00 60.41 H new ATOM 0 HB2 SER A 5 -2.731 2.120 -13.980 1.00 75.42 H new ATOM 0 HB3 SER A 5 -3.176 0.545 -14.606 1.00 75.42 H new ATOM 0 HG SER A 5 -4.875 2.104 -14.863 1.00 44.43 H new ATOM 56 N ASP A 6 -4.541 -0.795 -11.084 1.00 74.30 N ATOM 57 CA ASP A 6 -5.376 -1.956 -10.796 1.00 1.15 C ATOM 58 C ASP A 6 -4.583 -3.249 -10.956 1.00 5.03 C ATOM 59 O ASP A 6 -5.145 -4.302 -11.257 1.00 34.15 O ATOM 60 CB ASP A 6 -6.597 -1.975 -11.717 1.00 2.44 C ATOM 61 CG ASP A 6 -7.791 -2.659 -11.081 1.00 12.51 C ATOM 62 OD1 ASP A 6 -7.975 -2.511 -9.855 1.00 35.22 O ATOM 63 OD2 ASP A 6 -8.541 -3.342 -11.809 1.00 52.24 O ATOM 0 H ASP A 6 -4.398 -0.171 -10.290 1.00 74.30 H new ATOM 0 HA ASP A 6 -5.712 -1.882 -9.762 1.00 1.15 H new ATOM 0 HB2 ASP A 6 -6.866 -0.952 -11.980 1.00 2.44 H new ATOM 0 HB3 ASP A 6 -6.341 -2.486 -12.645 1.00 2.44 H new ATOM 68 N CYS A 7 -3.272 -3.162 -10.754 1.00 10.12 N ATOM 69 CA CYS A 7 -2.400 -4.324 -10.877 1.00 40.30 C ATOM 70 C CYS A 7 -1.991 -4.845 -9.502 1.00 61.04 C ATOM 71 O CYS A 7 -2.048 -4.120 -8.510 1.00 51.51 O ATOM 72 CB CYS A 7 -1.154 -3.968 -11.691 1.00 73.43 C ATOM 73 SG CYS A 7 -1.462 -2.788 -13.044 1.00 51.11 S ATOM 0 H CYS A 7 -2.790 -2.298 -10.504 1.00 10.12 H new ATOM 0 HA CYS A 7 -2.952 -5.109 -11.394 1.00 40.30 H new ATOM 0 HB2 CYS A 7 -0.403 -3.549 -11.021 1.00 73.43 H new ATOM 0 HB3 CYS A 7 -0.733 -4.882 -12.109 1.00 73.43 H new ATOM 78 N MET A 8 -1.578 -6.107 -9.453 1.00 71.33 N ATOM 79 CA MET A 8 -1.158 -6.725 -8.201 1.00 70.41 C ATOM 80 C MET A 8 0.186 -7.428 -8.365 1.00 41.45 C ATOM 81 O MET A 8 0.565 -7.846 -9.460 1.00 4.43 O ATOM 82 CB MET A 8 -2.213 -7.724 -7.721 1.00 70.13 C ATOM 83 CG MET A 8 -3.439 -7.066 -7.108 1.00 45.14 C ATOM 84 SD MET A 8 -3.121 -6.403 -5.462 1.00 44.21 S ATOM 85 CE MET A 8 -3.731 -7.738 -4.436 1.00 3.13 C ATOM 0 H MET A 8 -1.525 -6.721 -10.265 1.00 71.33 H new ATOM 0 HA MET A 8 -1.048 -5.937 -7.456 1.00 70.41 H new ATOM 0 HB2 MET A 8 -2.525 -8.342 -8.562 1.00 70.13 H new ATOM 0 HB3 MET A 8 -1.762 -8.390 -6.985 1.00 70.13 H new ATOM 0 HG2 MET A 8 -3.779 -6.261 -7.760 1.00 45.14 H new ATOM 0 HG3 MET A 8 -4.248 -7.794 -7.052 1.00 45.14 H new ATOM 0 HE1 MET A 8 -3.603 -7.477 -3.385 1.00 3.13 H new ATOM 0 HE2 MET A 8 -4.789 -7.902 -4.643 1.00 3.13 H new ATOM 0 HE3 MET A 8 -3.173 -8.649 -4.654 1.00 3.13 H new ATOM 95 N PRO A 9 0.925 -7.561 -7.254 1.00 60.11 N ATOM 96 CA PRO A 9 2.238 -8.213 -7.250 1.00 1.30 C ATOM 97 C PRO A 9 2.140 -9.716 -7.483 1.00 32.50 C ATOM 98 O PRO A 9 1.490 -10.432 -6.720 1.00 71.11 O ATOM 99 CB PRO A 9 2.773 -7.923 -5.845 1.00 65.15 C ATOM 100 CG PRO A 9 1.556 -7.719 -5.011 1.00 5.21 C ATOM 101 CD PRO A 9 0.535 -7.087 -5.916 1.00 3.44 C ATOM 0 HA PRO A 9 2.879 -7.843 -8.050 1.00 1.30 H new ATOM 0 HB2 PRO A 9 3.374 -8.752 -5.472 1.00 65.15 H new ATOM 0 HB3 PRO A 9 3.410 -7.039 -5.839 1.00 65.15 H new ATOM 0 HG2 PRO A 9 1.192 -8.666 -4.614 1.00 5.21 H new ATOM 0 HG3 PRO A 9 1.771 -7.077 -4.157 1.00 5.21 H new ATOM 0 HD2 PRO A 9 -0.477 -7.398 -5.659 1.00 3.44 H new ATOM 0 HD3 PRO A 9 0.560 -5.999 -5.852 1.00 3.44 H new ATOM 109 N CYS A 10 2.789 -10.190 -8.541 1.00 70.31 N ATOM 110 CA CYS A 10 2.775 -11.609 -8.875 1.00 61.32 C ATOM 111 C CYS A 10 4.193 -12.171 -8.920 1.00 61.44 C ATOM 112 O CYS A 10 4.792 -12.289 -9.989 1.00 12.23 O ATOM 113 CB CYS A 10 2.084 -11.831 -10.222 1.00 14.12 C ATOM 114 SG CYS A 10 0.404 -12.524 -10.090 1.00 51.41 S ATOM 0 H CYS A 10 3.332 -9.612 -9.182 1.00 70.31 H new ATOM 0 HA CYS A 10 2.219 -12.134 -8.098 1.00 61.32 H new ATOM 0 HB2 CYS A 10 2.033 -10.881 -10.753 1.00 14.12 H new ATOM 0 HB3 CYS A 10 2.696 -12.501 -10.826 1.00 14.12 H new ATOM 119 N GLY A 11 4.724 -12.518 -7.752 1.00 2.33 N ATOM 120 CA GLY A 11 6.067 -13.063 -7.680 1.00 21.33 C ATOM 121 C GLY A 11 7.083 -12.200 -8.401 1.00 1.14 C ATOM 122 O GLY A 11 7.676 -12.623 -9.392 1.00 71.20 O ATOM 0 H GLY A 11 4.248 -12.431 -6.854 1.00 2.33 H new ATOM 0 HA2 GLY A 11 6.359 -13.165 -6.635 1.00 21.33 H new ATOM 0 HA3 GLY A 11 6.073 -14.064 -8.112 1.00 21.33 H new ATOM 126 N GLY A 12 7.284 -10.984 -7.902 1.00 40.42 N ATOM 127 CA GLY A 12 8.234 -10.077 -8.519 1.00 44.21 C ATOM 128 C GLY A 12 7.741 -9.534 -9.846 1.00 21.33 C ATOM 129 O GLY A 12 8.502 -8.921 -10.594 1.00 32.42 O ATOM 0 H GLY A 12 6.806 -10.611 -7.082 1.00 40.42 H new ATOM 0 HA2 GLY A 12 8.431 -9.247 -7.841 1.00 44.21 H new ATOM 0 HA3 GLY A 12 9.180 -10.596 -8.671 1.00 44.21 H new ATOM 133 N GLU A 13 6.464 -9.762 -10.138 1.00 43.44 N ATOM 134 CA GLU A 13 5.872 -9.293 -11.386 1.00 1.34 C ATOM 135 C GLU A 13 4.694 -8.361 -11.112 1.00 64.44 C ATOM 136 O GLU A 13 4.471 -7.941 -9.977 1.00 1.03 O ATOM 137 CB GLU A 13 5.412 -10.479 -12.235 1.00 72.12 C ATOM 138 CG GLU A 13 6.450 -11.582 -12.353 1.00 71.33 C ATOM 139 CD GLU A 13 7.652 -11.166 -13.178 1.00 63.00 C ATOM 140 OE1 GLU A 13 8.025 -11.915 -14.105 1.00 30.32 O ATOM 141 OE2 GLU A 13 8.220 -10.090 -12.896 1.00 65.12 O ATOM 0 H GLU A 13 5.821 -10.267 -9.529 1.00 43.44 H new ATOM 0 HA GLU A 13 6.633 -8.737 -11.934 1.00 1.34 H new ATOM 0 HB2 GLU A 13 4.501 -10.893 -11.802 1.00 72.12 H new ATOM 0 HB3 GLU A 13 5.157 -10.123 -13.233 1.00 72.12 H new ATOM 0 HG2 GLU A 13 6.781 -11.872 -11.356 1.00 71.33 H new ATOM 0 HG3 GLU A 13 5.991 -12.461 -12.805 1.00 71.33 H new ATOM 148 N CYS A 14 3.944 -8.043 -12.162 1.00 2.53 N ATOM 149 CA CYS A 14 2.790 -7.161 -12.037 1.00 50.45 C ATOM 150 C CYS A 14 1.709 -7.533 -13.048 1.00 63.34 C ATOM 151 O CYS A 14 1.911 -7.425 -14.258 1.00 43.13 O ATOM 152 CB CYS A 14 3.211 -5.704 -12.238 1.00 41.44 C ATOM 153 SG CYS A 14 2.190 -4.502 -11.326 1.00 51.15 S ATOM 0 H CYS A 14 4.115 -8.383 -13.108 1.00 2.53 H new ATOM 0 HA CYS A 14 2.381 -7.279 -11.034 1.00 50.45 H new ATOM 0 HB2 CYS A 14 4.250 -5.591 -11.928 1.00 41.44 H new ATOM 0 HB3 CYS A 14 3.168 -5.468 -13.301 1.00 41.44 H new ATOM 158 N CYS A 15 0.561 -7.973 -12.544 1.00 3.32 N ATOM 159 CA CYS A 15 -0.552 -8.362 -13.401 1.00 11.12 C ATOM 160 C CYS A 15 -1.647 -7.299 -13.387 1.00 45.41 C ATOM 161 O CYS A 15 -2.297 -7.074 -12.366 1.00 31.30 O ATOM 162 CB CYS A 15 -1.126 -9.706 -12.948 1.00 1.11 C ATOM 163 SG CYS A 15 -2.036 -10.602 -14.247 1.00 43.34 S ATOM 0 H CYS A 15 0.377 -8.069 -11.545 1.00 3.32 H new ATOM 0 HA CYS A 15 -0.177 -8.459 -14.420 1.00 11.12 H new ATOM 0 HB2 CYS A 15 -0.311 -10.335 -12.591 1.00 1.11 H new ATOM 0 HB3 CYS A 15 -1.793 -9.538 -12.102 1.00 1.11 H new ATOM 168 N CYS A 16 -1.844 -6.647 -14.528 1.00 14.40 N ATOM 169 CA CYS A 16 -2.859 -5.607 -14.649 1.00 11.20 C ATOM 170 C CYS A 16 -4.084 -6.127 -15.396 1.00 12.43 C ATOM 171 O CYS A 16 -3.987 -7.058 -16.194 1.00 33.02 O ATOM 172 CB CYS A 16 -2.286 -4.387 -15.374 1.00 22.42 C ATOM 173 SG CYS A 16 -0.689 -3.811 -14.712 1.00 34.54 S ATOM 0 H CYS A 16 -1.314 -6.820 -15.382 1.00 14.40 H new ATOM 0 HA CYS A 16 -3.165 -5.314 -13.645 1.00 11.20 H new ATOM 0 HB2 CYS A 16 -2.163 -4.629 -16.430 1.00 22.42 H new ATOM 0 HB3 CYS A 16 -3.007 -3.571 -15.316 1.00 22.42 H new ATOM 178 N GLU A 17 -5.235 -5.517 -15.130 1.00 12.11 N ATOM 179 CA GLU A 17 -6.479 -5.919 -15.776 1.00 41.24 C ATOM 180 C GLU A 17 -6.351 -5.844 -17.295 1.00 73.32 C ATOM 181 O GLU A 17 -5.472 -5.174 -17.837 1.00 74.15 O ATOM 182 CB GLU A 17 -7.634 -5.032 -15.306 1.00 43.25 C ATOM 183 CG GLU A 17 -8.398 -5.603 -14.124 1.00 70.21 C ATOM 184 CD GLU A 17 -9.746 -4.939 -13.925 1.00 14.22 C ATOM 185 OE1 GLU A 17 -10.406 -5.231 -12.906 1.00 34.43 O ATOM 186 OE2 GLU A 17 -10.142 -4.127 -14.787 1.00 63.03 O ATOM 0 H GLU A 17 -5.332 -4.743 -14.472 1.00 12.11 H new ATOM 0 HA GLU A 17 -6.687 -6.952 -15.496 1.00 41.24 H new ATOM 0 HB2 GLU A 17 -7.241 -4.052 -15.035 1.00 43.25 H new ATOM 0 HB3 GLU A 17 -8.325 -4.880 -16.135 1.00 43.25 H new ATOM 0 HG2 GLU A 17 -8.543 -6.673 -14.272 1.00 70.21 H new ATOM 0 HG3 GLU A 17 -7.802 -5.484 -13.219 1.00 70.21 H new ATOM 193 N PRO A 18 -7.249 -6.550 -17.999 1.00 52.42 N ATOM 194 CA PRO A 18 -8.300 -7.351 -17.365 1.00 25.44 C ATOM 195 C PRO A 18 -7.742 -8.582 -16.657 1.00 41.22 C ATOM 196 O PRO A 18 -8.449 -9.250 -15.904 1.00 2.42 O ATOM 197 CB PRO A 18 -9.188 -7.767 -18.540 1.00 45.02 C ATOM 198 CG PRO A 18 -8.287 -7.731 -19.726 1.00 51.55 C ATOM 199 CD PRO A 18 -7.308 -6.619 -19.469 1.00 3.10 C ATOM 0 HA PRO A 18 -8.828 -6.792 -16.592 1.00 25.44 H new ATOM 0 HB2 PRO A 18 -9.604 -8.763 -18.389 1.00 45.02 H new ATOM 0 HB3 PRO A 18 -10.030 -7.085 -18.661 1.00 45.02 H new ATOM 0 HG2 PRO A 18 -7.772 -8.683 -19.853 1.00 51.55 H new ATOM 0 HG3 PRO A 18 -8.852 -7.550 -20.640 1.00 51.55 H new ATOM 0 HD2 PRO A 18 -6.331 -6.836 -19.901 1.00 3.10 H new ATOM 0 HD3 PRO A 18 -7.646 -5.678 -19.902 1.00 3.10 H new ATOM 207 N ASN A 19 -6.470 -8.875 -16.905 1.00 25.21 N ATOM 208 CA ASN A 19 -5.817 -10.026 -16.291 1.00 71.21 C ATOM 209 C ASN A 19 -5.993 -10.007 -14.776 1.00 1.13 C ATOM 210 O ASN A 19 -6.499 -9.037 -14.211 1.00 44.14 O ATOM 211 CB ASN A 19 -4.328 -10.042 -16.643 1.00 32.31 C ATOM 212 CG ASN A 19 -4.071 -9.660 -18.088 1.00 13.02 C ATOM 213 OD1 ASN A 19 -4.657 -10.233 -19.007 1.00 0.14 O ATOM 214 ND2 ASN A 19 -3.191 -8.687 -18.295 1.00 34.13 N ATOM 0 H ASN A 19 -5.871 -8.332 -17.527 1.00 25.21 H new ATOM 0 HA ASN A 19 -6.285 -10.929 -16.682 1.00 71.21 H new ATOM 0 HB2 ASN A 19 -3.795 -9.353 -15.988 1.00 32.31 H new ATOM 0 HB3 ASN A 19 -3.924 -11.037 -16.456 1.00 32.31 H new ATOM 0 HD21 ASN A 19 -2.977 -8.387 -19.246 1.00 34.13 H new ATOM 0 HD22 ASN A 19 -2.729 -8.240 -17.503 1.00 34.13 H new ATOM 221 N SER A 20 -5.571 -11.085 -14.123 1.00 32.22 N ATOM 222 CA SER A 20 -5.685 -11.194 -12.673 1.00 44.01 C ATOM 223 C SER A 20 -4.451 -11.869 -12.081 1.00 33.21 C ATOM 224 O SER A 20 -3.821 -12.710 -12.723 1.00 4.32 O ATOM 225 CB SER A 20 -6.941 -11.981 -12.296 1.00 53.03 C ATOM 226 OG SER A 20 -8.082 -11.141 -12.275 1.00 51.41 O ATOM 0 H SER A 20 -5.147 -11.895 -14.575 1.00 32.22 H new ATOM 0 HA SER A 20 -5.760 -10.187 -12.262 1.00 44.01 H new ATOM 0 HB2 SER A 20 -7.095 -12.790 -13.010 1.00 53.03 H new ATOM 0 HB3 SER A 20 -6.806 -12.441 -11.317 1.00 53.03 H new ATOM 0 HG SER A 20 -7.893 -10.320 -12.776 1.00 51.41 H new ATOM 232 N CYS A 21 -4.113 -11.495 -10.851 1.00 61.35 N ATOM 233 CA CYS A 21 -2.955 -12.063 -10.170 1.00 54.45 C ATOM 234 C CYS A 21 -3.378 -13.172 -9.211 1.00 53.52 C ATOM 235 O CYS A 21 -3.704 -12.913 -8.052 1.00 51.32 O ATOM 236 CB CYS A 21 -2.202 -10.972 -9.406 1.00 61.24 C ATOM 237 SG CYS A 21 -0.617 -11.522 -8.695 1.00 75.22 S ATOM 0 H CYS A 21 -4.625 -10.801 -10.306 1.00 61.35 H new ATOM 0 HA CYS A 21 -2.295 -12.492 -10.924 1.00 54.45 H new ATOM 0 HB2 CYS A 21 -2.015 -10.135 -10.079 1.00 61.24 H new ATOM 0 HB3 CYS A 21 -2.839 -10.600 -8.603 1.00 61.24 H new ATOM 242 N ILE A 22 -3.370 -14.406 -9.702 1.00 71.15 N ATOM 243 CA ILE A 22 -3.751 -15.554 -8.889 1.00 12.10 C ATOM 244 C ILE A 22 -2.722 -16.673 -9.001 1.00 64.20 C ATOM 245 O ILE A 22 -1.997 -16.767 -9.992 1.00 74.41 O ATOM 246 CB ILE A 22 -5.132 -16.100 -9.297 1.00 54.51 C ATOM 247 CG1 ILE A 22 -6.116 -14.948 -9.515 1.00 42.22 C ATOM 248 CG2 ILE A 22 -5.657 -17.058 -8.238 1.00 52.15 C ATOM 249 CD1 ILE A 22 -6.483 -14.217 -8.242 1.00 61.44 C ATOM 0 H ILE A 22 -3.104 -14.637 -10.659 1.00 71.15 H new ATOM 0 HA ILE A 22 -3.797 -15.207 -7.857 1.00 12.10 H new ATOM 0 HB ILE A 22 -5.028 -16.647 -10.234 1.00 54.51 H new ATOM 0 HG12 ILE A 22 -5.682 -14.239 -10.219 1.00 42.22 H new ATOM 0 HG13 ILE A 22 -7.024 -15.339 -9.975 1.00 42.22 H new ATOM 0 HG21 ILE A 22 -6.634 -17.435 -8.541 1.00 52.15 H new ATOM 0 HG22 ILE A 22 -4.964 -17.892 -8.127 1.00 52.15 H new ATOM 0 HG23 ILE A 22 -5.750 -16.534 -7.287 1.00 52.15 H new ATOM 0 HD11 ILE A 22 -7.183 -13.414 -8.472 1.00 61.44 H new ATOM 0 HD12 ILE A 22 -6.947 -14.913 -7.543 1.00 61.44 H new ATOM 0 HD13 ILE A 22 -5.584 -13.796 -7.792 1.00 61.44 H new ATOM 261 N ASP A 23 -2.663 -17.520 -7.979 1.00 75.45 N ATOM 262 CA ASP A 23 -1.725 -18.636 -7.964 1.00 24.11 C ATOM 263 C ASP A 23 -0.293 -18.144 -8.150 1.00 3.11 C ATOM 264 O ASP A 23 0.584 -18.898 -8.571 1.00 52.51 O ATOM 265 CB ASP A 23 -2.077 -19.643 -9.060 1.00 15.21 C ATOM 266 CG ASP A 23 -1.682 -21.060 -8.694 1.00 4.32 C ATOM 267 OD1 ASP A 23 -2.224 -21.589 -7.701 1.00 62.15 O ATOM 268 OD2 ASP A 23 -0.829 -21.639 -9.399 1.00 41.12 O ATOM 0 H ASP A 23 -3.254 -17.455 -7.150 1.00 75.45 H new ATOM 0 HA ASP A 23 -1.799 -19.127 -6.994 1.00 24.11 H new ATOM 0 HB2 ASP A 23 -3.149 -19.606 -9.252 1.00 15.21 H new ATOM 0 HB3 ASP A 23 -1.577 -19.357 -9.986 1.00 15.21 H new ATOM 273 N GLY A 24 -0.063 -16.873 -7.834 1.00 11.04 N ATOM 274 CA GLY A 24 1.264 -16.302 -7.974 1.00 15.41 C ATOM 275 C GLY A 24 1.632 -16.039 -9.421 1.00 13.14 C ATOM 276 O GLY A 24 2.757 -15.638 -9.721 1.00 12.14 O ATOM 0 H GLY A 24 -0.772 -16.229 -7.484 1.00 11.04 H new ATOM 0 HA2 GLY A 24 1.315 -15.368 -7.414 1.00 15.41 H new ATOM 0 HA3 GLY A 24 1.996 -16.979 -7.533 1.00 15.41 H new ATOM 280 N THR A 25 0.682 -16.267 -10.322 1.00 55.53 N ATOM 281 CA THR A 25 0.912 -16.055 -11.746 1.00 1.23 C ATOM 282 C THR A 25 -0.119 -15.099 -12.334 1.00 14.35 C ATOM 283 O THR A 25 -1.098 -14.744 -11.676 1.00 1.44 O ATOM 284 CB THR A 25 0.868 -17.382 -12.526 1.00 31.45 C ATOM 285 OG1 THR A 25 1.341 -17.182 -13.862 1.00 3.41 O ATOM 286 CG2 THR A 25 -0.546 -17.942 -12.562 1.00 13.22 C ATOM 0 H THR A 25 -0.255 -16.599 -10.091 1.00 55.53 H new ATOM 0 HA THR A 25 1.906 -15.618 -11.843 1.00 1.23 H new ATOM 0 HB THR A 25 1.513 -18.098 -12.017 1.00 31.45 H new ATOM 0 HG1 THR A 25 1.311 -18.031 -14.350 1.00 3.41 H new ATOM 0 HG21 THR A 25 -0.552 -18.879 -13.118 1.00 13.22 H new ATOM 0 HG22 THR A 25 -0.892 -18.122 -11.544 1.00 13.22 H new ATOM 0 HG23 THR A 25 -1.208 -17.227 -13.049 1.00 13.22 H new ATOM 294 N CYS A 26 0.105 -14.685 -13.576 1.00 53.02 N ATOM 295 CA CYS A 26 -0.805 -13.770 -14.254 1.00 14.31 C ATOM 296 C CYS A 26 -1.874 -14.538 -15.027 1.00 1.35 C ATOM 297 O CYS A 26 -1.626 -15.029 -16.128 1.00 72.32 O ATOM 298 CB CYS A 26 -0.029 -12.857 -15.205 1.00 73.05 C ATOM 299 SG CYS A 26 -0.904 -11.320 -15.640 1.00 55.42 S ATOM 0 H CYS A 26 0.910 -14.969 -14.134 1.00 53.02 H new ATOM 0 HA CYS A 26 -1.298 -13.160 -13.497 1.00 14.31 H new ATOM 0 HB2 CYS A 26 0.926 -12.601 -14.747 1.00 73.05 H new ATOM 0 HB3 CYS A 26 0.193 -13.407 -16.119 1.00 73.05 H new ATOM 304 N HIS A 27 -3.063 -14.637 -14.441 1.00 53.32 N ATOM 305 CA HIS A 27 -4.171 -15.344 -15.075 1.00 25.14 C ATOM 306 C HIS A 27 -4.838 -14.472 -16.133 1.00 41.44 C ATOM 307 O HIS A 27 -5.668 -13.619 -15.817 1.00 2.42 O ATOM 308 CB HIS A 27 -5.198 -15.769 -14.026 1.00 34.43 C ATOM 309 CG HIS A 27 -4.730 -16.889 -13.148 1.00 75.43 C ATOM 310 ND1 HIS A 27 -5.407 -18.085 -13.030 1.00 25.43 N ATOM 311 CD2 HIS A 27 -3.646 -16.991 -12.345 1.00 65.03 C ATOM 312 CE1 HIS A 27 -4.759 -18.874 -12.190 1.00 44.55 C ATOM 313 NE2 HIS A 27 -3.686 -18.233 -11.761 1.00 71.23 N ATOM 0 H HIS A 27 -3.284 -14.237 -13.529 1.00 53.32 H new ATOM 0 HA HIS A 27 -3.771 -16.233 -15.563 1.00 25.14 H new ATOM 0 HB2 HIS A 27 -5.446 -14.909 -13.403 1.00 34.43 H new ATOM 0 HB3 HIS A 27 -6.116 -16.073 -14.530 1.00 34.43 H new ATOM 0 HD1 HIS A 27 -6.272 -18.323 -13.515 1.00 25.43 H new ATOM 0 HD2 HIS A 27 -2.889 -16.236 -12.192 1.00 65.03 H new ATOM 0 HE1 HIS A 27 -5.056 -19.872 -11.903 1.00 44.55 H new ATOM 321 N HIS A 28 -4.469 -14.690 -17.392 1.00 34.22 N ATOM 322 CA HIS A 28 -5.032 -13.923 -18.498 1.00 35.55 C ATOM 323 C HIS A 28 -6.557 -13.942 -18.451 1.00 33.24 C ATOM 324 O HIS A 28 -7.155 -14.713 -17.700 1.00 45.10 O ATOM 325 CB HIS A 28 -4.545 -14.483 -19.834 1.00 42.03 C ATOM 326 CG HIS A 28 -4.973 -15.896 -20.084 1.00 74.12 C ATOM 327 ND1 HIS A 28 -5.628 -16.776 -19.291 1.00 75.30 N flip ATOM 328 CD2 HIS A 28 -4.734 -16.556 -21.271 1.00 23.31 C flip ATOM 329 CE1 HIS A 28 -5.772 -17.940 -20.006 1.00 2.24 C flip ATOM 330 NE2 HIS A 28 -5.225 -17.781 -21.198 1.00 1.20 N flip ATOM 0 H HIS A 28 -3.783 -15.391 -17.671 1.00 34.22 H new ATOM 0 HA HIS A 28 -4.696 -12.891 -18.401 1.00 35.55 H new ATOM 0 HB2 HIS A 28 -4.917 -13.851 -20.640 1.00 42.03 H new ATOM 0 HB3 HIS A 28 -3.457 -14.431 -19.865 1.00 42.03 H new ATOM 0 HD1 HIS A 28 -5.954 -16.606 -18.340 1.00 75.30 H new ATOM 0 HD2 HIS A 28 -4.225 -16.137 -22.127 1.00 23.31 H new ATOM 0 HE1 HIS A 28 -6.254 -18.839 -19.651 1.00 2.24 H new ATOM 338 N GLU A 29 -7.180 -13.088 -19.257 1.00 30.01 N ATOM 339 CA GLU A 29 -8.635 -13.006 -19.305 1.00 71.41 C ATOM 340 C GLU A 29 -9.118 -12.738 -20.727 1.00 52.34 C ATOM 341 O GLU A 29 -8.588 -11.869 -21.421 1.00 35.43 O ATOM 342 CB GLU A 29 -9.138 -11.906 -18.368 1.00 23.43 C ATOM 343 CG GLU A 29 -9.298 -12.361 -16.927 1.00 14.02 C ATOM 344 CD GLU A 29 -10.464 -13.313 -16.742 1.00 53.20 C ATOM 345 OE1 GLU A 29 -10.833 -13.579 -15.579 1.00 31.21 O ATOM 346 OE2 GLU A 29 -11.008 -13.791 -17.759 1.00 65.15 O ATOM 0 H GLU A 29 -6.700 -12.444 -19.885 1.00 30.01 H new ATOM 0 HA GLU A 29 -9.038 -13.964 -18.977 1.00 71.41 H new ATOM 0 HB2 GLU A 29 -8.443 -11.067 -18.400 1.00 23.43 H new ATOM 0 HB3 GLU A 29 -10.097 -11.540 -18.733 1.00 23.43 H new ATOM 0 HG2 GLU A 29 -8.380 -12.849 -16.600 1.00 14.02 H new ATOM 0 HG3 GLU A 29 -9.441 -11.489 -16.288 1.00 14.02 H new ATOM 353 N SER A 30 -10.127 -13.490 -21.156 1.00 0.05 N ATOM 354 CA SER A 30 -10.679 -13.337 -22.496 1.00 53.14 C ATOM 355 C SER A 30 -12.050 -12.669 -22.446 1.00 40.23 C ATOM 356 O SER A 30 -12.718 -12.674 -21.412 1.00 71.44 O ATOM 357 CB SER A 30 -10.788 -14.699 -23.185 1.00 11.05 C ATOM 358 OG SER A 30 -11.455 -15.636 -22.357 1.00 71.53 O ATOM 0 H SER A 30 -10.579 -14.212 -20.594 1.00 0.05 H new ATOM 0 HA SER A 30 -10.004 -12.701 -23.069 1.00 53.14 H new ATOM 0 HB2 SER A 30 -11.327 -14.592 -24.126 1.00 11.05 H new ATOM 0 HB3 SER A 30 -9.792 -15.068 -23.428 1.00 11.05 H new ATOM 0 HG SER A 30 -11.514 -16.498 -22.820 1.00 71.53 H new ATOM 364 N SER A 31 -12.462 -12.093 -23.571 1.00 73.43 N ATOM 365 CA SER A 31 -13.751 -11.417 -23.656 1.00 74.11 C ATOM 366 C SER A 31 -14.764 -12.271 -24.414 1.00 1.33 C ATOM 367 O SER A 31 -14.410 -13.185 -25.159 1.00 2.42 O ATOM 368 CB SER A 31 -13.595 -10.060 -24.345 1.00 1.04 C ATOM 369 OG SER A 31 -14.110 -10.095 -25.664 1.00 73.12 O ATOM 0 H SER A 31 -11.922 -12.081 -24.436 1.00 73.43 H new ATOM 0 HA SER A 31 -14.119 -11.262 -22.642 1.00 74.11 H new ATOM 0 HB2 SER A 31 -14.115 -9.294 -23.769 1.00 1.04 H new ATOM 0 HB3 SER A 31 -12.542 -9.780 -24.370 1.00 1.04 H new ATOM 0 HG SER A 31 -14.000 -9.215 -26.082 1.00 73.12 H new ATOM 375 N PRO A 32 -16.056 -11.967 -24.219 1.00 42.35 N ATOM 376 CA PRO A 32 -17.147 -12.693 -24.875 1.00 72.13 C ATOM 377 C PRO A 32 -17.207 -12.420 -26.374 1.00 41.13 C ATOM 378 O PRO A 32 -16.452 -11.600 -26.896 1.00 32.13 O ATOM 379 CB PRO A 32 -18.400 -12.151 -24.183 1.00 32.42 C ATOM 380 CG PRO A 32 -18.010 -10.798 -23.697 1.00 24.41 C ATOM 381 CD PRO A 32 -16.550 -10.890 -23.345 1.00 75.02 C ATOM 0 HA PRO A 32 -17.028 -13.773 -24.788 1.00 72.13 H new ATOM 0 HB2 PRO A 32 -19.241 -12.096 -24.874 1.00 32.42 H new ATOM 0 HB3 PRO A 32 -18.706 -12.795 -23.358 1.00 32.42 H new ATOM 0 HG2 PRO A 32 -18.180 -10.043 -24.465 1.00 24.41 H new ATOM 0 HG3 PRO A 32 -18.603 -10.509 -22.830 1.00 24.41 H new ATOM 0 HD2 PRO A 32 -16.031 -9.950 -23.533 1.00 75.02 H new ATOM 0 HD3 PRO A 32 -16.405 -11.129 -22.291 1.00 75.02 H new ATOM 389 N ASN A 33 -18.109 -13.112 -27.062 1.00 35.01 N ATOM 390 CA ASN A 33 -18.267 -12.944 -28.502 1.00 12.51 C ATOM 391 C ASN A 33 -19.741 -12.823 -28.877 1.00 71.02 C ATOM 392 O ASN A 33 -20.095 -12.120 -29.823 1.00 60.15 O ATOM 393 CB ASN A 33 -17.634 -14.121 -29.247 1.00 14.25 C ATOM 394 CG ASN A 33 -18.389 -15.417 -29.026 1.00 31.52 C ATOM 395 OD1 ASN A 33 -19.227 -15.807 -29.839 1.00 53.10 O ATOM 396 ND2 ASN A 33 -18.094 -16.093 -27.921 1.00 52.20 N ATOM 0 H ASN A 33 -18.742 -13.795 -26.645 1.00 35.01 H new ATOM 0 HA ASN A 33 -17.760 -12.024 -28.793 1.00 12.51 H new ATOM 0 HB2 ASN A 33 -17.604 -13.899 -30.314 1.00 14.25 H new ATOM 0 HB3 ASN A 33 -16.602 -14.244 -28.917 1.00 14.25 H new ATOM 0 HD21 ASN A 33 -18.569 -16.973 -27.719 1.00 52.20 H new ATOM 0 HD22 ASN A 33 -17.392 -15.732 -27.275 1.00 52.20 H new TER 403 ASN A 33