USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 186 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 4 GLN : amide:sc= 0.476 K(o=1.1,f=-2.9!) USER MOD Set 1.2: A 12 THR OG1 : rot 73:sc= 0.596 USER MOD Single : A 1 GLY N :NH3+ -130:sc= 0.214 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0.0491 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0.193 X(o=0.19,f=-0.28) USER MOD Single : A 18 SER OG : rot 180:sc= 0.173 USER MOD Single : A 29 ASN : amide:sc= -0.167 K(o=-0.17,f=-6.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.220 -1.458 -1.072 1.00 25.00 N ATOM 2 CA GLY A 1 1.967 -0.640 -2.015 1.00 25.00 C ATOM 3 C GLY A 1 3.457 -0.771 -1.734 1.00 25.00 C ATOM 4 O GLY A 1 3.825 -1.571 -0.885 1.00 25.00 O ATOM 0 H1 GLY A 1 0.540 -2.051 -1.589 1.00 25.00 H new ATOM 0 H2 GLY A 1 1.877 -2.066 -0.543 1.00 25.00 H new ATOM 0 H3 GLY A 1 0.707 -0.843 -0.409 1.00 25.00 H new ATOM 0 HA2 GLY A 1 1.750 -0.954 -3.036 1.00 25.00 H new ATOM 0 HA3 GLY A 1 1.661 0.403 -1.930 1.00 25.00 H new ATOM 10 N CYS A 2 4.300 0.100 -2.346 1.00 25.00 N ATOM 11 CA CYS A 2 5.761 0.064 -2.109 1.00 25.00 C ATOM 12 C CYS A 2 6.356 1.470 -2.157 1.00 25.00 C ATOM 13 O CYS A 2 5.676 2.372 -2.640 1.00 25.00 O ATOM 14 CB CYS A 2 6.426 -0.786 -3.177 1.00 25.00 C ATOM 15 SG CYS A 2 5.926 -0.370 -4.877 1.00 25.00 S ATOM 0 H CYS A 2 3.996 0.824 -2.997 1.00 25.00 H new ATOM 0 HA CYS A 2 5.937 -0.361 -1.121 1.00 25.00 H new ATOM 0 HB2 CYS A 2 7.507 -0.678 -3.091 1.00 25.00 H new ATOM 0 HB3 CYS A 2 6.195 -1.834 -2.988 1.00 25.00 H new ATOM 20 N PRO A 3 7.559 1.694 -1.600 1.00 25.00 N ATOM 21 CA PRO A 3 8.100 3.073 -1.571 1.00 25.00 C ATOM 22 C PRO A 3 8.632 3.598 -2.920 1.00 25.00 C ATOM 23 O PRO A 3 9.818 3.733 -3.121 1.00 25.00 O ATOM 24 CB PRO A 3 9.205 2.996 -0.515 1.00 25.00 C ATOM 25 CG PRO A 3 9.722 1.595 -0.678 1.00 25.00 C ATOM 26 CD PRO A 3 8.458 0.767 -0.900 1.00 25.00 C ATOM 0 HA PRO A 3 7.313 3.791 -1.342 1.00 25.00 H new ATOM 0 HB2 PRO A 3 9.984 3.738 -0.690 1.00 25.00 H new ATOM 0 HB3 PRO A 3 8.818 3.170 0.489 1.00 25.00 H new ATOM 0 HG2 PRO A 3 10.406 1.516 -1.523 1.00 25.00 H new ATOM 0 HG3 PRO A 3 10.268 1.264 0.206 1.00 25.00 H new ATOM 0 HD2 PRO A 3 8.661 -0.123 -1.496 1.00 25.00 H new ATOM 0 HD3 PRO A 3 8.030 0.428 0.043 1.00 25.00 H new ATOM 34 N GLN A 4 7.720 3.844 -3.831 1.00 25.00 N ATOM 35 CA GLN A 4 8.005 4.481 -5.101 1.00 25.00 C ATOM 36 C GLN A 4 7.135 5.711 -5.277 1.00 25.00 C ATOM 37 O GLN A 4 7.097 6.328 -6.327 1.00 25.00 O ATOM 38 CB GLN A 4 7.713 3.495 -6.223 1.00 25.00 C ATOM 39 CG GLN A 4 8.748 2.296 -6.299 1.00 25.00 C ATOM 40 CD GLN A 4 10.012 2.668 -6.955 1.00 25.00 C ATOM 41 OE1 GLN A 4 10.161 3.790 -7.467 1.00 25.00 O ATOM 42 NE2 GLN A 4 10.946 1.737 -7.002 1.00 25.00 N ATOM 0 H GLN A 4 6.736 3.603 -3.710 1.00 25.00 H new ATOM 0 HA GLN A 4 9.052 4.782 -5.126 1.00 25.00 H new ATOM 0 HB2 GLN A 4 6.710 3.090 -6.088 1.00 25.00 H new ATOM 0 HB3 GLN A 4 7.716 4.028 -7.174 1.00 25.00 H new ATOM 0 HG2 GLN A 4 8.959 1.941 -5.290 1.00 25.00 H new ATOM 0 HG3 GLN A 4 8.295 1.466 -6.840 1.00 25.00 H new ATOM 0 HE21 GLN A 4 10.783 0.828 -6.568 1.00 25.00 H new ATOM 0 HE22 GLN A 4 11.831 1.926 -7.472 1.00 25.00 H new ATOM 51 N GLY A 5 6.427 6.096 -4.232 1.00 25.00 N ATOM 52 CA GLY A 5 5.584 7.298 -4.322 1.00 25.00 C ATOM 53 C GLY A 5 5.277 7.994 -3.033 1.00 25.00 C ATOM 54 O GLY A 5 4.132 8.337 -2.746 1.00 25.00 O ATOM 0 H GLY A 5 6.409 5.618 -3.331 1.00 25.00 H new ATOM 0 HA2 GLY A 5 6.074 8.010 -4.986 1.00 25.00 H new ATOM 0 HA3 GLY A 5 4.641 7.020 -4.793 1.00 25.00 H new ATOM 58 N ARG A 6 6.310 8.228 -2.269 1.00 25.00 N ATOM 59 CA ARG A 6 6.178 8.941 -1.008 1.00 25.00 C ATOM 60 C ARG A 6 6.751 10.331 -1.261 1.00 25.00 C ATOM 61 O ARG A 6 7.291 10.572 -2.325 1.00 25.00 O ATOM 62 CB ARG A 6 6.910 8.217 0.130 1.00 25.00 C ATOM 63 CG ARG A 6 6.379 6.808 0.318 1.00 25.00 C ATOM 64 CD ARG A 6 7.041 6.055 1.471 1.00 25.00 C ATOM 65 NE ARG A 6 6.609 6.585 2.780 1.00 25.00 N ATOM 66 CZ ARG A 6 5.562 6.194 3.491 1.00 25.00 C ATOM 67 NH1 ARG A 6 4.772 5.279 3.079 1.00 25.00 N ATOM 68 NH2 ARG A 6 5.331 6.746 4.661 1.00 25.00 N ATOM 0 H ARG A 6 7.262 7.937 -2.492 1.00 25.00 H new ATOM 0 HA ARG A 6 5.138 8.996 -0.687 1.00 25.00 H new ATOM 0 HB2 ARG A 6 7.978 8.180 -0.087 1.00 25.00 H new ATOM 0 HB3 ARG A 6 6.792 8.779 1.057 1.00 25.00 H new ATOM 0 HG2 ARG A 6 5.304 6.854 0.494 1.00 25.00 H new ATOM 0 HG3 ARG A 6 6.527 6.247 -0.604 1.00 25.00 H new ATOM 0 HD2 ARG A 6 6.793 4.996 1.406 1.00 25.00 H new ATOM 0 HD3 ARG A 6 8.125 6.134 1.385 1.00 25.00 H new ATOM 0 HE ARG A 6 7.178 7.332 3.179 1.00 25.00 H new ATOM 0 HH11 ARG A 6 4.939 4.828 2.180 1.00 25.00 H new ATOM 0 HH12 ARG A 6 3.974 4.999 3.649 1.00 25.00 H new ATOM 0 HH21 ARG A 6 5.956 7.470 5.016 1.00 25.00 H new ATOM 0 HH22 ARG A 6 4.527 6.450 5.215 1.00 25.00 H new ATOM 82 N GLY A 7 6.620 11.203 -0.245 1.00 25.00 N ATOM 83 CA GLY A 7 7.097 12.569 -0.382 1.00 25.00 C ATOM 84 C GLY A 7 8.444 12.703 -1.061 1.00 25.00 C ATOM 85 O GLY A 7 8.532 13.391 -2.051 1.00 25.00 O ATOM 0 H GLY A 7 6.196 10.983 0.656 1.00 25.00 H new ATOM 0 HA2 GLY A 7 6.362 13.141 -0.947 1.00 25.00 H new ATOM 0 HA3 GLY A 7 7.158 13.019 0.609 1.00 25.00 H new ATOM 89 N ASP A 8 9.495 12.135 -0.487 1.00 25.00 N ATOM 90 CA ASP A 8 10.846 12.246 -1.095 1.00 25.00 C ATOM 91 C ASP A 8 11.216 10.980 -1.895 1.00 25.00 C ATOM 92 O ASP A 8 12.339 10.870 -2.403 1.00 25.00 O ATOM 93 CB ASP A 8 11.860 12.546 -0.005 1.00 25.00 C ATOM 94 CG ASP A 8 13.164 13.121 -0.570 1.00 25.00 C ATOM 95 OD1 ASP A 8 13.099 13.882 -1.534 1.00 25.00 O ATOM 96 OD2 ASP A 8 14.220 12.889 0.051 1.00 25.00 O ATOM 0 H ASP A 8 9.459 11.600 0.381 1.00 25.00 H new ATOM 0 HA ASP A 8 10.848 13.068 -1.811 1.00 25.00 H new ATOM 0 HB2 ASP A 8 11.430 13.253 0.704 1.00 25.00 H new ATOM 0 HB3 ASP A 8 12.077 11.632 0.548 1.00 25.00 H new ATOM 101 N TRP A 9 10.287 10.052 -2.003 1.00 25.00 N ATOM 102 CA TRP A 9 10.546 8.823 -2.777 1.00 25.00 C ATOM 103 C TRP A 9 9.933 9.044 -4.133 1.00 25.00 C ATOM 104 O TRP A 9 8.811 8.634 -4.406 1.00 25.00 O ATOM 105 CB TRP A 9 9.934 7.555 -2.165 1.00 25.00 C ATOM 106 CG TRP A 9 10.694 6.994 -1.031 1.00 25.00 C ATOM 107 CD1 TRP A 9 11.445 5.869 -1.018 1.00 25.00 C ATOM 108 CD2 TRP A 9 10.833 7.576 0.275 1.00 25.00 C ATOM 109 NE1 TRP A 9 12.023 5.676 0.209 1.00 25.00 N ATOM 110 CE2 TRP A 9 11.686 6.720 1.011 1.00 25.00 C ATOM 111 CE3 TRP A 9 10.335 8.747 0.892 1.00 25.00 C ATOM 112 CZ2 TRP A 9 12.052 6.991 2.343 1.00 25.00 C ATOM 113 CZ3 TRP A 9 10.691 9.020 2.219 1.00 25.00 C ATOM 114 CH2 TRP A 9 11.548 8.134 2.933 1.00 25.00 C ATOM 0 H TRP A 9 9.360 10.108 -1.580 1.00 25.00 H new ATOM 0 HA TRP A 9 11.623 8.654 -2.801 1.00 25.00 H new ATOM 0 HB2 TRP A 9 8.921 7.780 -1.831 1.00 25.00 H new ATOM 0 HB3 TRP A 9 9.852 6.795 -2.942 1.00 25.00 H new ATOM 0 HD1 TRP A 9 11.572 5.210 -1.864 1.00 25.00 H new ATOM 0 HE1 TRP A 9 12.607 4.883 0.475 1.00 25.00 H new ATOM 0 HE3 TRP A 9 9.690 9.421 0.348 1.00 25.00 H new ATOM 0 HZ2 TRP A 9 12.707 6.326 2.887 1.00 25.00 H new ATOM 0 HZ3 TRP A 9 10.313 9.908 2.704 1.00 25.00 H new ATOM 0 HH2 TRP A 9 11.809 8.360 3.956 1.00 25.00 H new ATOM 125 N ALA A 10 10.695 9.760 -4.939 1.00 25.00 N ATOM 126 CA ALA A 10 10.311 10.006 -6.327 1.00 25.00 C ATOM 127 C ALA A 10 10.375 8.607 -7.012 1.00 25.00 C ATOM 128 O ALA A 10 11.194 7.741 -6.666 1.00 25.00 O ATOM 129 CB ALA A 10 11.332 10.994 -6.992 1.00 25.00 C ATOM 0 H ALA A 10 11.581 10.182 -4.663 1.00 25.00 H new ATOM 0 HA ALA A 10 9.323 10.457 -6.417 1.00 25.00 H new ATOM 0 HB1 ALA A 10 11.042 11.175 -8.027 1.00 25.00 H new ATOM 0 HB2 ALA A 10 11.334 11.937 -6.446 1.00 25.00 H new ATOM 0 HB3 ALA A 10 12.330 10.557 -6.966 1.00 25.00 H new ATOM 135 N PRO A 11 9.505 8.376 -8.002 1.00 25.00 N ATOM 136 CA PRO A 11 9.550 7.019 -8.594 1.00 25.00 C ATOM 137 C PRO A 11 10.732 6.714 -9.471 1.00 25.00 C ATOM 138 O PRO A 11 11.531 7.575 -9.853 1.00 25.00 O ATOM 139 CB PRO A 11 8.246 6.973 -9.385 1.00 25.00 C ATOM 140 CG PRO A 11 7.916 8.429 -9.731 1.00 25.00 C ATOM 141 CD PRO A 11 8.444 9.238 -8.589 1.00 25.00 C ATOM 0 HA PRO A 11 9.659 6.263 -7.817 1.00 25.00 H new ATOM 0 HB2 PRO A 11 8.357 6.372 -10.288 1.00 25.00 H new ATOM 0 HB3 PRO A 11 7.448 6.520 -8.797 1.00 25.00 H new ATOM 0 HG2 PRO A 11 8.382 8.725 -10.671 1.00 25.00 H new ATOM 0 HG3 PRO A 11 6.842 8.571 -9.850 1.00 25.00 H new ATOM 0 HD2 PRO A 11 8.846 10.193 -8.928 1.00 25.00 H new ATOM 0 HD3 PRO A 11 7.663 9.461 -7.862 1.00 25.00 H new ATOM 149 N THR A 12 10.901 5.441 -9.770 1.00 25.00 N ATOM 150 CA THR A 12 11.979 4.989 -10.645 1.00 25.00 C ATOM 151 C THR A 12 11.474 4.873 -12.112 1.00 25.00 C ATOM 152 O THR A 12 10.417 4.221 -12.357 1.00 25.00 O ATOM 153 CB THR A 12 12.475 3.615 -10.189 1.00 25.00 C ATOM 154 OG1 THR A 12 12.765 3.694 -8.801 1.00 25.00 O ATOM 155 CG2 THR A 12 13.779 3.163 -10.900 1.00 25.00 C ATOM 0 H THR A 12 10.304 4.692 -9.420 1.00 25.00 H new ATOM 0 HA THR A 12 12.789 5.716 -10.595 1.00 25.00 H new ATOM 0 HB THR A 12 11.693 2.895 -10.430 1.00 25.00 H new ATOM 0 HG1 THR A 12 11.928 3.731 -8.293 1.00 25.00 H new ATOM 0 HG21 THR A 12 14.074 2.181 -10.529 1.00 25.00 H new ATOM 0 HG22 THR A 12 13.607 3.108 -11.975 1.00 25.00 H new ATOM 0 HG23 THR A 12 14.573 3.882 -10.696 1.00 25.00 H new ATOM 163 N SER A 13 12.121 5.504 -13.070 1.00 25.00 N ATOM 164 CA SER A 13 11.697 5.454 -14.452 1.00 25.00 C ATOM 165 C SER A 13 11.903 4.015 -14.921 1.00 25.00 C ATOM 166 O SER A 13 12.947 3.371 -14.645 1.00 25.00 O ATOM 167 CB SER A 13 12.589 6.394 -15.287 1.00 25.00 C ATOM 168 OG SER A 13 13.963 6.311 -14.876 1.00 25.00 O ATOM 0 H SER A 13 12.957 6.067 -12.911 1.00 25.00 H new ATOM 0 HA SER A 13 10.657 5.762 -14.562 1.00 25.00 H new ATOM 0 HB2 SER A 13 12.507 6.135 -16.342 1.00 25.00 H new ATOM 0 HB3 SER A 13 12.237 7.420 -15.183 1.00 25.00 H new ATOM 0 HG SER A 13 14.505 6.916 -15.424 1.00 25.00 H new ATOM 174 N CYS A 14 10.920 3.506 -15.631 1.00 25.00 N ATOM 175 CA CYS A 14 10.949 2.119 -16.046 1.00 25.00 C ATOM 176 C CYS A 14 10.328 1.952 -17.462 1.00 25.00 C ATOM 177 O CYS A 14 9.673 2.844 -18.017 1.00 25.00 O ATOM 178 CB CYS A 14 10.082 1.273 -15.101 1.00 25.00 C ATOM 179 SG CYS A 14 8.377 1.939 -15.022 1.00 25.00 S ATOM 0 H CYS A 14 10.096 4.026 -15.932 1.00 25.00 H new ATOM 0 HA CYS A 14 11.992 1.801 -16.037 1.00 25.00 H new ATOM 0 HB2 CYS A 14 10.059 0.240 -15.447 1.00 25.00 H new ATOM 0 HB3 CYS A 14 10.522 1.266 -14.104 1.00 25.00 H new ATOM 184 N SER A 15 10.475 0.734 -17.981 1.00 25.00 N ATOM 185 CA SER A 15 9.854 0.343 -19.274 1.00 25.00 C ATOM 186 C SER A 15 9.115 -0.993 -19.075 1.00 25.00 C ATOM 187 O SER A 15 8.329 -1.371 -19.907 1.00 25.00 O ATOM 188 CB SER A 15 10.963 0.185 -20.375 1.00 25.00 C ATOM 189 OG SER A 15 11.924 1.207 -20.355 1.00 25.00 O ATOM 0 H SER A 15 11.016 -0.008 -17.537 1.00 25.00 H new ATOM 0 HA SER A 15 9.153 1.112 -19.599 1.00 25.00 H new ATOM 0 HB2 SER A 15 11.462 -0.775 -20.241 1.00 25.00 H new ATOM 0 HB3 SER A 15 10.489 0.163 -21.356 1.00 25.00 H new ATOM 0 HG SER A 15 12.584 1.049 -21.062 1.00 25.00 H new ATOM 195 N GLN A 16 9.347 -1.686 -17.988 1.00 25.00 N ATOM 196 CA GLN A 16 8.709 -2.984 -17.685 1.00 25.00 C ATOM 197 C GLN A 16 8.602 -3.148 -16.186 1.00 25.00 C ATOM 198 O GLN A 16 9.362 -2.495 -15.423 1.00 25.00 O ATOM 199 CB GLN A 16 9.525 -4.135 -18.274 1.00 25.00 C ATOM 200 CG GLN A 16 10.869 -4.338 -17.658 1.00 25.00 C ATOM 201 CD GLN A 16 11.750 -5.372 -18.363 1.00 25.00 C ATOM 202 OE1 GLN A 16 11.285 -6.193 -19.188 1.00 25.00 O ATOM 203 NE2 GLN A 16 13.052 -5.314 -18.049 1.00 25.00 N ATOM 0 H GLN A 16 9.993 -1.375 -17.263 1.00 25.00 H new ATOM 0 HA GLN A 16 7.715 -3.003 -18.131 1.00 25.00 H new ATOM 0 HB2 GLN A 16 8.952 -5.056 -18.170 1.00 25.00 H new ATOM 0 HB3 GLN A 16 9.655 -3.959 -19.342 1.00 25.00 H new ATOM 0 HG2 GLN A 16 11.394 -3.383 -17.644 1.00 25.00 H new ATOM 0 HG3 GLN A 16 10.735 -4.643 -16.620 1.00 25.00 H new ATOM 0 HE21 GLN A 16 13.383 -4.628 -17.371 1.00 25.00 H new ATOM 0 HE22 GLN A 16 13.712 -5.956 -18.488 1.00 25.00 H new ATOM 212 N ASP A 17 7.700 -4.022 -15.767 1.00 25.00 N ATOM 213 CA ASP A 17 7.489 -4.316 -14.322 1.00 25.00 C ATOM 214 C ASP A 17 8.702 -4.867 -13.625 1.00 25.00 C ATOM 215 O ASP A 17 8.886 -4.699 -12.431 1.00 25.00 O ATOM 216 CB ASP A 17 6.391 -5.382 -14.105 1.00 25.00 C ATOM 217 CG ASP A 17 4.973 -4.886 -14.441 1.00 25.00 C ATOM 218 OD1 ASP A 17 4.811 -3.714 -14.868 1.00 25.00 O ATOM 219 OD2 ASP A 17 4.061 -5.699 -14.351 1.00 25.00 O ATOM 0 H ASP A 17 7.092 -4.551 -16.393 1.00 25.00 H new ATOM 0 HA ASP A 17 7.220 -3.344 -13.908 1.00 25.00 H new ATOM 0 HB2 ASP A 17 6.617 -6.254 -14.719 1.00 25.00 H new ATOM 0 HB3 ASP A 17 6.415 -5.710 -13.066 1.00 25.00 H new ATOM 224 N SER A 18 9.519 -5.614 -14.368 1.00 25.00 N ATOM 225 CA SER A 18 10.705 -6.213 -13.787 1.00 25.00 C ATOM 226 C SER A 18 11.755 -5.179 -13.368 1.00 25.00 C ATOM 227 O SER A 18 12.682 -5.525 -12.617 1.00 25.00 O ATOM 228 CB SER A 18 11.307 -7.156 -14.789 1.00 25.00 C ATOM 229 OG SER A 18 10.560 -7.099 -15.986 1.00 25.00 O ATOM 0 H SER A 18 9.379 -5.813 -15.359 1.00 25.00 H new ATOM 0 HA SER A 18 10.399 -6.737 -12.882 1.00 25.00 H new ATOM 0 HB2 SER A 18 12.346 -6.887 -14.981 1.00 25.00 H new ATOM 0 HB3 SER A 18 11.308 -8.172 -14.395 1.00 25.00 H new ATOM 0 HG SER A 18 10.950 -7.711 -16.644 1.00 25.00 H new ATOM 235 N ASP A 19 11.618 -3.951 -13.867 1.00 25.00 N ATOM 236 CA ASP A 19 12.495 -2.861 -13.417 1.00 25.00 C ATOM 237 C ASP A 19 12.102 -2.396 -11.977 1.00 25.00 C ATOM 238 O ASP A 19 12.875 -1.731 -11.274 1.00 25.00 O ATOM 239 CB ASP A 19 12.379 -1.623 -14.311 1.00 25.00 C ATOM 240 CG ASP A 19 12.709 -1.908 -15.794 1.00 25.00 C ATOM 241 OD1 ASP A 19 13.441 -2.895 -16.088 1.00 50.00 O ATOM 242 OD2 ASP A 19 12.209 -1.177 -16.664 1.00 50.00 O ATOM 0 H ASP A 19 10.926 -3.685 -14.567 1.00 25.00 H new ATOM 0 HA ASP A 19 13.509 -3.260 -13.451 1.00 25.00 H new ATOM 0 HB2 ASP A 19 11.366 -1.226 -14.241 1.00 25.00 H new ATOM 0 HB3 ASP A 19 13.051 -0.850 -13.938 1.00 25.00 H new ATOM 247 N CYS A 20 10.904 -2.719 -11.520 1.00 25.00 N ATOM 248 CA CYS A 20 10.394 -2.162 -10.283 1.00 25.00 C ATOM 249 C CYS A 20 10.615 -3.049 -9.022 1.00 25.00 C ATOM 250 O CYS A 20 11.190 -4.146 -9.119 1.00 25.00 O ATOM 251 CB CYS A 20 8.889 -1.836 -10.461 1.00 25.00 C ATOM 252 SG CYS A 20 8.611 -0.795 -11.917 1.00 25.00 S ATOM 0 H CYS A 20 10.268 -3.364 -11.988 1.00 25.00 H new ATOM 0 HA CYS A 20 10.973 -1.259 -10.090 1.00 25.00 H new ATOM 0 HB2 CYS A 20 8.323 -2.762 -10.560 1.00 25.00 H new ATOM 0 HB3 CYS A 20 8.517 -1.328 -9.571 1.00 25.00 H new ATOM 257 N LEU A 21 10.193 -2.555 -7.864 1.00 25.00 N ATOM 258 CA LEU A 21 10.304 -3.326 -6.662 1.00 25.00 C ATOM 259 C LEU A 21 9.215 -4.420 -6.653 1.00 25.00 C ATOM 260 O LEU A 21 8.314 -4.449 -7.508 1.00 25.00 O ATOM 261 CB LEU A 21 10.162 -2.413 -5.474 1.00 25.00 C ATOM 262 CG LEU A 21 11.339 -1.431 -5.264 1.00 25.00 C ATOM 263 CD1 LEU A 21 10.933 -0.347 -4.239 1.00 25.00 C ATOM 264 CD2 LEU A 21 12.622 -2.122 -4.782 1.00 25.00 C ATOM 0 H LEU A 21 9.777 -1.631 -7.746 1.00 25.00 H new ATOM 0 HA LEU A 21 11.279 -3.811 -6.613 1.00 25.00 H new ATOM 0 HB2 LEU A 21 9.243 -1.838 -5.584 1.00 25.00 H new ATOM 0 HB3 LEU A 21 10.051 -3.022 -4.577 1.00 25.00 H new ATOM 0 HG LEU A 21 11.556 -0.988 -6.236 1.00 25.00 H new ATOM 0 HD11 LEU A 21 11.763 0.344 -4.092 1.00 25.00 H new ATOM 0 HD12 LEU A 21 10.067 0.200 -4.612 1.00 25.00 H new ATOM 0 HD13 LEU A 21 10.682 -0.820 -3.289 1.00 25.00 H new ATOM 0 HD21 LEU A 21 13.409 -1.379 -4.654 1.00 25.00 H new ATOM 0 HD22 LEU A 21 12.433 -2.618 -3.830 1.00 25.00 H new ATOM 0 HD23 LEU A 21 12.937 -2.861 -5.519 1.00 25.00 H new ATOM 276 N ALA A 22 9.334 -5.364 -5.742 1.00 25.00 N ATOM 277 CA ALA A 22 8.403 -6.475 -5.666 1.00 25.00 C ATOM 278 C ALA A 22 6.928 -6.071 -5.480 1.00 25.00 C ATOM 279 O ALA A 22 6.590 -5.395 -4.483 1.00 25.00 O ATOM 280 CB ALA A 22 8.842 -7.445 -4.591 1.00 25.00 C ATOM 0 H ALA A 22 10.072 -5.385 -5.038 1.00 25.00 H new ATOM 0 HA ALA A 22 8.435 -6.959 -6.642 1.00 25.00 H new ATOM 0 HB1 ALA A 22 8.138 -8.276 -4.541 1.00 25.00 H new ATOM 0 HB2 ALA A 22 9.836 -7.825 -4.828 1.00 25.00 H new ATOM 0 HB3 ALA A 22 8.869 -6.934 -3.629 1.00 25.00 H new ATOM 286 N GLY A 23 6.063 -6.486 -6.410 1.00 25.00 N ATOM 287 CA GLY A 23 4.635 -6.233 -6.275 1.00 25.00 C ATOM 288 C GLY A 23 4.190 -4.899 -6.873 1.00 25.00 C ATOM 289 O GLY A 23 2.980 -4.664 -7.032 1.00 25.00 O ATOM 0 H GLY A 23 6.328 -6.993 -7.254 1.00 25.00 H new ATOM 0 HA2 GLY A 23 4.084 -7.040 -6.759 1.00 25.00 H new ATOM 0 HA3 GLY A 23 4.369 -6.254 -5.218 1.00 25.00 H new ATOM 293 N CYS A 24 5.180 -4.093 -7.292 1.00 25.00 N ATOM 294 CA CYS A 24 4.964 -2.815 -7.930 1.00 25.00 C ATOM 295 C CYS A 24 5.018 -3.092 -9.425 1.00 25.00 C ATOM 296 O CYS A 24 5.588 -4.121 -9.824 1.00 25.00 O ATOM 297 CB CYS A 24 6.072 -1.849 -7.551 1.00 25.00 C ATOM 298 SG CYS A 24 6.642 -2.021 -5.821 1.00 25.00 S ATOM 0 H CYS A 24 6.166 -4.330 -7.187 1.00 25.00 H new ATOM 0 HA CYS A 24 4.016 -2.369 -7.628 1.00 25.00 H new ATOM 0 HB2 CYS A 24 6.919 -2.002 -8.220 1.00 25.00 H new ATOM 0 HB3 CYS A 24 5.722 -0.829 -7.709 1.00 25.00 H new ATOM 303 N VAL A 25 4.470 -2.199 -10.234 1.00 25.00 N ATOM 304 CA VAL A 25 4.401 -2.354 -11.702 1.00 25.00 C ATOM 305 C VAL A 25 4.931 -1.107 -12.393 1.00 25.00 C ATOM 306 O VAL A 25 5.131 -0.081 -11.750 1.00 25.00 O ATOM 307 CB VAL A 25 2.880 -2.572 -12.157 1.00 25.00 C ATOM 308 CG1 VAL A 25 2.407 -3.913 -11.670 1.00 25.00 C ATOM 309 CG2 VAL A 25 1.965 -1.410 -11.598 1.00 25.00 C ATOM 0 H VAL A 25 4.052 -1.331 -9.898 1.00 25.00 H new ATOM 0 HA VAL A 25 5.007 -3.216 -11.981 1.00 25.00 H new ATOM 0 HB VAL A 25 2.817 -2.548 -13.245 1.00 25.00 H new ATOM 0 HG11 VAL A 25 1.372 -4.067 -11.977 1.00 25.00 H new ATOM 0 HG12 VAL A 25 3.033 -4.697 -12.097 1.00 25.00 H new ATOM 0 HG13 VAL A 25 2.472 -3.949 -10.583 1.00 25.00 H new ATOM 0 HG21 VAL A 25 0.935 -1.573 -11.916 1.00 25.00 H new ATOM 0 HG22 VAL A 25 2.012 -1.402 -10.509 1.00 25.00 H new ATOM 0 HG23 VAL A 25 2.317 -0.453 -11.983 1.00 25.00 H new ATOM 319 N CYS A 26 5.136 -1.173 -13.699 1.00 25.00 N ATOM 320 CA CYS A 26 5.539 0.004 -14.450 1.00 25.00 C ATOM 321 C CYS A 26 4.235 0.692 -14.933 1.00 25.00 C ATOM 322 O CYS A 26 3.454 0.108 -15.705 1.00 25.00 O ATOM 323 CB CYS A 26 6.459 -0.373 -15.648 1.00 25.00 C ATOM 324 SG CYS A 26 7.310 1.009 -16.478 1.00 25.00 S ATOM 0 H CYS A 26 5.031 -2.021 -14.256 1.00 25.00 H new ATOM 0 HA CYS A 26 6.123 0.679 -13.825 1.00 25.00 H new ATOM 0 HB2 CYS A 26 7.213 -1.075 -15.293 1.00 25.00 H new ATOM 0 HB3 CYS A 26 5.857 -0.899 -16.389 1.00 25.00 H new ATOM 329 N GLY A 27 3.992 1.890 -14.416 1.00 25.00 N ATOM 330 CA GLY A 27 2.740 2.572 -14.671 1.00 25.00 C ATOM 331 C GLY A 27 2.692 3.310 -16.014 1.00 25.00 C ATOM 332 O GLY A 27 3.724 3.415 -16.702 1.00 25.00 O ATOM 0 H GLY A 27 4.644 2.403 -13.822 1.00 25.00 H new ATOM 0 HA2 GLY A 27 1.929 1.844 -14.639 1.00 25.00 H new ATOM 0 HA3 GLY A 27 2.558 3.287 -13.869 1.00 25.00 H new ATOM 336 N PRO A 28 1.543 3.892 -16.414 1.00 25.00 N ATOM 337 CA PRO A 28 1.459 4.553 -17.709 1.00 25.00 C ATOM 338 C PRO A 28 2.187 5.895 -17.787 1.00 25.00 C ATOM 339 O PRO A 28 2.459 6.471 -18.819 1.00 25.00 O ATOM 340 CB PRO A 28 -0.036 4.700 -17.928 1.00 25.00 C ATOM 341 CG PRO A 28 -0.610 4.819 -16.562 1.00 25.00 C ATOM 342 CD PRO A 28 0.251 3.935 -15.708 1.00 25.00 C ATOM 0 HA PRO A 28 1.962 3.972 -18.483 1.00 25.00 H new ATOM 0 HB2 PRO A 28 -0.263 5.580 -18.530 1.00 25.00 H new ATOM 0 HB3 PRO A 28 -0.445 3.838 -18.455 1.00 25.00 H new ATOM 0 HG2 PRO A 28 -0.588 5.851 -16.212 1.00 25.00 H new ATOM 0 HG3 PRO A 28 -1.651 4.497 -16.541 1.00 25.00 H new ATOM 0 HD2 PRO A 28 0.361 4.339 -14.702 1.00 25.00 H new ATOM 0 HD3 PRO A 28 -0.180 2.939 -15.606 1.00 25.00 H new ATOM 350 N ASN A 29 2.509 6.400 -16.606 1.00 25.00 N ATOM 351 CA ASN A 29 3.292 7.643 -16.449 1.00 25.00 C ATOM 352 C ASN A 29 4.799 7.403 -16.769 1.00 25.00 C ATOM 353 O ASN A 29 5.581 8.356 -16.874 1.00 25.00 O ATOM 354 CB ASN A 29 3.125 8.143 -14.995 1.00 25.00 C ATOM 355 CG ASN A 29 3.731 7.221 -13.977 1.00 25.00 C ATOM 356 OD1 ASN A 29 3.998 6.112 -14.256 1.00 25.00 O ATOM 357 ND2 ASN A 29 3.865 7.655 -12.794 1.00 25.00 N ATOM 0 H ASN A 29 2.241 5.969 -15.721 1.00 25.00 H new ATOM 0 HA ASN A 29 2.925 8.393 -17.150 1.00 25.00 H new ATOM 0 HB2 ASN A 29 3.583 9.128 -14.902 1.00 25.00 H new ATOM 0 HB3 ASN A 29 2.063 8.264 -14.779 1.00 25.00 H new ATOM 0 HD21 ASN A 29 4.211 7.037 -12.060 1.00 25.00 H new ATOM 0 HD22 ASN A 29 3.627 8.622 -12.576 1.00 25.00 H new ATOM 364 N GLY A 30 5.148 6.138 -16.960 1.00 25.00 N ATOM 365 CA GLY A 30 6.482 5.764 -17.392 1.00 25.00 C ATOM 366 C GLY A 30 7.416 5.467 -16.258 1.00 25.00 C ATOM 367 O GLY A 30 8.652 5.388 -16.407 1.00 25.00 O ATOM 0 H GLY A 30 4.517 5.349 -16.820 1.00 25.00 H new ATOM 0 HA2 GLY A 30 6.414 4.887 -18.036 1.00 25.00 H new ATOM 0 HA3 GLY A 30 6.900 6.570 -17.995 1.00 25.00 H new ATOM 371 N PHE A 31 6.810 5.339 -15.101 1.00 25.00 N ATOM 372 CA PHE A 31 7.502 5.165 -13.837 1.00 25.00 C ATOM 373 C PHE A 31 6.928 4.009 -13.048 1.00 25.00 C ATOM 374 O PHE A 31 5.776 3.674 -13.207 1.00 25.00 O ATOM 375 CB PHE A 31 7.325 6.400 -12.977 1.00 25.00 C ATOM 376 CG PHE A 31 8.170 7.544 -13.379 1.00 25.00 C ATOM 377 CD1 PHE A 31 9.483 7.645 -12.908 1.00 25.00 C ATOM 378 CD2 PHE A 31 7.674 8.558 -14.200 1.00 25.00 C ATOM 379 CE1 PHE A 31 10.289 8.758 -13.240 1.00 25.00 C ATOM 380 CE2 PHE A 31 8.446 9.695 -14.523 1.00 25.00 C ATOM 381 CZ PHE A 31 9.761 9.798 -14.060 1.00 25.00 C ATOM 0 H PHE A 31 5.795 5.353 -15.006 1.00 25.00 H new ATOM 0 HA PHE A 31 8.550 4.981 -14.072 1.00 25.00 H new ATOM 0 HB2 PHE A 31 6.279 6.706 -13.011 1.00 25.00 H new ATOM 0 HB3 PHE A 31 7.549 6.143 -11.942 1.00 25.00 H new ATOM 0 HD1 PHE A 31 9.886 6.862 -12.282 1.00 25.00 H new ATOM 0 HD2 PHE A 31 6.674 8.471 -14.598 1.00 25.00 H new ATOM 0 HE1 PHE A 31 11.303 8.820 -12.873 1.00 25.00 H new ATOM 0 HE2 PHE A 31 8.022 10.484 -15.127 1.00 25.00 H new ATOM 0 HZ PHE A 31 10.368 10.653 -14.320 1.00 25.00 H new ATOM 391 N CYS A 32 7.750 3.435 -12.185 1.00 25.00 N ATOM 392 CA CYS A 32 7.320 2.383 -11.253 1.00 25.00 C ATOM 393 C CYS A 32 6.283 2.924 -10.273 1.00 25.00 C ATOM 394 O CYS A 32 6.363 4.082 -9.871 1.00 25.00 O ATOM 395 CB CYS A 32 8.471 1.835 -10.474 1.00 25.00 C ATOM 396 SG CYS A 32 9.627 0.912 -11.507 1.00 25.00 S ATOM 0 H CYS A 32 8.737 3.679 -12.104 1.00 25.00 H new ATOM 0 HA CYS A 32 6.885 1.585 -11.854 1.00 25.00 H new ATOM 0 HB2 CYS A 32 8.999 2.655 -9.987 1.00 25.00 H new ATOM 0 HB3 CYS A 32 8.095 1.184 -9.685 1.00 25.00 H new ATOM 401 N GLY A 33 5.365 2.062 -9.884 1.00 25.00 N ATOM 402 CA GLY A 33 4.298 2.438 -8.978 1.00 25.00 C ATOM 403 C GLY A 33 3.314 1.329 -8.856 1.00 25.00 C ATOM 404 O GLY A 33 3.738 0.155 -8.718 1.00 50.00 O ATOM 405 OXT GLY A 33 2.101 1.609 -8.835 1.00 50.00 O ATOM 0 H GLY A 33 5.337 1.088 -10.184 1.00 25.00 H new ATOM 0 HA2 GLY A 33 4.711 2.678 -7.998 1.00 25.00 H new ATOM 0 HA3 GLY A 33 3.801 3.337 -9.343 1.00 25.00 H new TER 409 GLY A 33