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= 0.527 K(o=1.1,f=-1.4) USER MOD Set 1.2: A 12 THR OG1 : rot 74:sc= 0.563 USER MOD Single : A 1 GLY N :NH3+ -117:sc= 0.135 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0.00235 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.031) USER MOD Single : A 18 SER OG : rot -28:sc= 0.088 USER MOD Single : A 29 ASN : amide:sc= -0.309 K(o=-0.31,f=-8.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.683 0.332 -0.083 1.00 25.00 N ATOM 2 CA GLY A 1 2.362 0.224 -1.350 1.00 25.00 C ATOM 3 C GLY A 1 3.870 0.372 -1.176 1.00 25.00 C ATOM 4 O GLY A 1 4.277 0.876 -0.130 1.00 25.00 O ATOM 0 H1 GLY A 1 1.200 -0.564 0.130 1.00 25.00 H new ATOM 0 H2 GLY A 1 2.375 0.539 0.665 1.00 25.00 H new ATOM 0 H3 GLY A 1 0.983 1.100 -0.129 1.00 25.00 H new ATOM 0 HA2 GLY A 1 2.138 -0.740 -1.806 1.00 25.00 H new ATOM 0 HA3 GLY A 1 1.994 0.992 -2.031 1.00 25.00 H new ATOM 10 N CYS A 2 4.680 -0.054 -2.131 1.00 25.00 N ATOM 11 CA CYS A 2 6.132 0.004 -2.029 1.00 25.00 C ATOM 12 C CYS A 2 6.690 1.417 -2.078 1.00 25.00 C ATOM 13 O CYS A 2 5.981 2.308 -2.520 1.00 25.00 O ATOM 14 CB CYS A 2 6.749 -0.823 -3.156 1.00 25.00 C ATOM 15 SG CYS A 2 6.271 -0.272 -4.820 1.00 25.00 S ATOM 0 H CYS A 2 4.347 -0.454 -3.008 1.00 25.00 H new ATOM 0 HA CYS A 2 6.395 -0.402 -1.052 1.00 25.00 H new ATOM 0 HB2 CYS A 2 7.835 -0.785 -3.069 1.00 25.00 H new ATOM 0 HB3 CYS A 2 6.456 -1.865 -3.031 1.00 25.00 H new ATOM 20 N PRO A 3 7.930 1.635 -1.590 1.00 25.00 N ATOM 21 CA PRO A 3 8.458 3.026 -1.560 1.00 25.00 C ATOM 22 C PRO A 3 8.943 3.570 -2.933 1.00 25.00 C ATOM 23 O PRO A 3 10.109 3.863 -3.136 1.00 25.00 O ATOM 24 CB PRO A 3 9.612 2.938 -0.554 1.00 25.00 C ATOM 25 CG PRO A 3 10.122 1.569 -0.748 1.00 25.00 C ATOM 26 CD PRO A 3 8.879 0.709 -0.936 1.00 25.00 C ATOM 0 HA PRO A 3 7.675 3.734 -1.287 1.00 25.00 H new ATOM 0 HB2 PRO A 3 10.379 3.686 -0.754 1.00 25.00 H new ATOM 0 HB3 PRO A 3 9.269 3.099 0.468 1.00 25.00 H new ATOM 0 HG2 PRO A 3 10.777 1.511 -1.617 1.00 25.00 H new ATOM 0 HG3 PRO A 3 10.704 1.239 0.112 1.00 25.00 H new ATOM 0 HD2 PRO A 3 9.082 -0.164 -1.556 1.00 25.00 H new ATOM 0 HD3 PRO A 3 8.494 0.342 0.016 1.00 25.00 H new ATOM 34 N GLN A 4 8.023 3.650 -3.864 1.00 25.00 N ATOM 35 CA GLN A 4 8.216 4.264 -5.154 1.00 25.00 C ATOM 36 C GLN A 4 7.192 5.364 -5.228 1.00 25.00 C ATOM 37 O GLN A 4 6.749 5.760 -6.291 1.00 25.00 O ATOM 38 CB GLN A 4 7.995 3.224 -6.255 1.00 25.00 C ATOM 39 CG GLN A 4 9.146 2.147 -6.365 1.00 25.00 C ATOM 40 CD GLN A 4 10.376 2.661 -7.009 1.00 25.00 C ATOM 41 OE1 GLN A 4 10.449 3.832 -7.405 1.00 25.00 O ATOM 42 NE2 GLN A 4 11.366 1.787 -7.160 1.00 25.00 N ATOM 0 H GLN A 4 7.083 3.274 -3.738 1.00 25.00 H new ATOM 0 HA GLN A 4 9.224 4.657 -5.287 1.00 25.00 H new ATOM 0 HB2 GLN A 4 7.050 2.713 -6.073 1.00 25.00 H new ATOM 0 HB3 GLN A 4 7.900 3.738 -7.212 1.00 25.00 H new ATOM 0 HG2 GLN A 4 9.392 1.786 -5.366 1.00 25.00 H new ATOM 0 HG3 GLN A 4 8.779 1.291 -6.932 1.00 25.00 H new ATOM 0 HE21 GLN A 4 11.260 0.832 -6.817 1.00 25.00 H new ATOM 0 HE22 GLN A 4 12.232 2.071 -7.619 1.00 25.00 H new ATOM 51 N GLY A 5 6.770 5.844 -4.070 1.00 25.00 N ATOM 52 CA GLY A 5 5.818 6.939 -4.032 1.00 25.00 C ATOM 53 C GLY A 5 5.662 7.511 -2.657 1.00 25.00 C ATOM 54 O GLY A 5 4.628 7.336 -2.017 1.00 25.00 O ATOM 0 H GLY A 5 7.067 5.499 -3.157 1.00 25.00 H new ATOM 0 HA2 GLY A 5 6.144 7.724 -4.715 1.00 25.00 H new ATOM 0 HA3 GLY A 5 4.850 6.588 -4.389 1.00 25.00 H new ATOM 58 N ARG A 6 6.710 8.169 -2.209 1.00 25.00 N ATOM 59 CA ARG A 6 6.743 8.767 -0.870 1.00 25.00 C ATOM 60 C ARG A 6 7.238 10.202 -1.001 1.00 25.00 C ATOM 61 O ARG A 6 7.554 10.612 -2.106 1.00 25.00 O ATOM 62 CB ARG A 6 7.652 7.978 0.079 1.00 25.00 C ATOM 63 CG ARG A 6 7.333 6.504 0.210 1.00 25.00 C ATOM 64 CD ARG A 6 6.072 6.236 1.017 1.00 25.00 C ATOM 65 NE ARG A 6 6.144 4.868 1.604 1.00 25.00 N ATOM 66 CZ ARG A 6 5.482 3.802 1.178 1.00 25.00 C ATOM 67 NH1 ARG A 6 4.619 3.871 0.213 1.00 25.00 N ATOM 68 NH2 ARG A 6 5.741 2.643 1.721 1.00 25.00 N ATOM 0 H ARG A 6 7.563 8.310 -2.750 1.00 25.00 H new ATOM 0 HA ARG A 6 5.740 8.745 -0.445 1.00 25.00 H new ATOM 0 HB2 ARG A 6 8.682 8.080 -0.263 1.00 25.00 H new ATOM 0 HB3 ARG A 6 7.598 8.433 1.068 1.00 25.00 H new ATOM 0 HG2 ARG A 6 7.219 6.073 -0.785 1.00 25.00 H new ATOM 0 HG3 ARG A 6 8.174 5.997 0.682 1.00 25.00 H new ATOM 0 HD2 ARG A 6 5.968 6.979 1.808 1.00 25.00 H new ATOM 0 HD3 ARG A 6 5.193 6.325 0.379 1.00 25.00 H new ATOM 0 HE ARG A 6 6.759 4.741 2.407 1.00 25.00 H new ATOM 0 HH11 ARG A 6 4.433 4.765 -0.242 1.00 25.00 H new ATOM 0 HH12 ARG A 6 4.126 3.031 -0.091 1.00 25.00 H new ATOM 0 HH21 ARG A 6 6.442 2.571 2.459 1.00 25.00 H new ATOM 0 HH22 ARG A 6 5.243 1.810 1.408 1.00 25.00 H new ATOM 82 N GLY A 7 7.376 10.888 0.150 1.00 25.00 N ATOM 83 CA GLY A 7 7.895 12.239 0.112 1.00 25.00 C ATOM 84 C GLY A 7 9.265 12.329 -0.555 1.00 25.00 C ATOM 85 O GLY A 7 9.418 13.057 -1.495 1.00 25.00 O ATOM 0 H GLY A 7 7.141 10.533 1.077 1.00 25.00 H new ATOM 0 HA2 GLY A 7 7.193 12.878 -0.424 1.00 25.00 H new ATOM 0 HA3 GLY A 7 7.965 12.625 1.129 1.00 25.00 H new ATOM 89 N ASP A 8 10.271 11.649 -0.027 1.00 25.00 N ATOM 90 CA ASP A 8 11.638 11.761 -0.559 1.00 25.00 C ATOM 91 C ASP A 8 11.973 10.565 -1.501 1.00 25.00 C ATOM 92 O ASP A 8 13.153 10.348 -1.850 1.00 25.00 O ATOM 93 CB ASP A 8 12.656 11.878 0.555 1.00 25.00 C ATOM 94 CG ASP A 8 12.507 13.237 1.313 1.00 25.00 C ATOM 95 OD1 ASP A 8 12.404 14.293 0.664 1.00 25.00 O ATOM 96 OD2 ASP A 8 12.494 13.193 2.570 1.00 25.00 O ATOM 0 H ASP A 8 10.177 11.014 0.766 1.00 25.00 H new ATOM 0 HA ASP A 8 11.688 12.676 -1.149 1.00 25.00 H new ATOM 0 HB2 ASP A 8 12.530 11.052 1.255 1.00 25.00 H new ATOM 0 HB3 ASP A 8 13.662 11.796 0.143 1.00 25.00 H new ATOM 101 N TRP A 9 10.962 9.816 -1.909 1.00 25.00 N ATOM 102 CA TRP A 9 11.176 8.676 -2.816 1.00 25.00 C ATOM 103 C TRP A 9 10.386 8.958 -4.055 1.00 25.00 C ATOM 104 O TRP A 9 9.212 8.612 -4.151 1.00 25.00 O ATOM 105 CB TRP A 9 10.733 7.318 -2.241 1.00 25.00 C ATOM 106 CG TRP A 9 11.598 6.778 -1.179 1.00 25.00 C ATOM 107 CD1 TRP A 9 12.439 5.709 -1.250 1.00 25.00 C ATOM 108 CD2 TRP A 9 11.751 7.294 0.150 1.00 25.00 C ATOM 109 NE1 TRP A 9 13.103 5.503 -0.072 1.00 25.00 N ATOM 110 CE2 TRP A 9 12.721 6.487 0.809 1.00 25.00 C ATOM 111 CE3 TRP A 9 11.177 8.367 0.854 1.00 25.00 C ATOM 112 CZ2 TRP A 9 13.137 6.746 2.136 1.00 25.00 C ATOM 113 CZ3 TRP A 9 11.578 8.625 2.180 1.00 25.00 C ATOM 114 CH2 TRP A 9 12.544 7.808 2.801 1.00 25.00 C ATOM 0 H TRP A 9 9.991 9.966 -1.636 1.00 25.00 H new ATOM 0 HA TRP A 9 12.247 8.586 -2.996 1.00 25.00 H new ATOM 0 HB2 TRP A 9 9.722 7.420 -1.848 1.00 25.00 H new ATOM 0 HB3 TRP A 9 10.687 6.594 -3.054 1.00 25.00 H new ATOM 0 HD1 TRP A 9 12.566 5.097 -2.131 1.00 25.00 H new ATOM 0 HE1 TRP A 9 13.765 4.751 0.119 1.00 25.00 H new ATOM 0 HE3 TRP A 9 10.433 8.990 0.381 1.00 25.00 H new ATOM 0 HZ2 TRP A 9 13.890 6.138 2.614 1.00 25.00 H new ATOM 0 HZ3 TRP A 9 11.144 9.452 2.722 1.00 25.00 H new ATOM 0 HH2 TRP A 9 12.830 8.015 3.822 1.00 25.00 H new ATOM 125 N ALA A 10 11.056 9.654 -4.962 1.00 25.00 N ATOM 126 CA ALA A 10 10.508 9.946 -6.276 1.00 25.00 C ATOM 127 C ALA A 10 10.475 8.576 -6.994 1.00 25.00 C ATOM 128 O ALA A 10 11.281 7.678 -6.716 1.00 25.00 O ATOM 129 CB ALA A 10 11.458 10.943 -7.024 1.00 25.00 C ATOM 0 H ALA A 10 11.991 10.030 -4.807 1.00 25.00 H new ATOM 0 HA ALA A 10 9.521 10.408 -6.238 1.00 25.00 H new ATOM 0 HB1 ALA A 10 11.050 11.164 -8.010 1.00 25.00 H new ATOM 0 HB2 ALA A 10 11.541 11.866 -6.450 1.00 25.00 H new ATOM 0 HB3 ALA A 10 12.445 10.493 -7.132 1.00 25.00 H new ATOM 135 N PRO A 11 9.521 8.398 -7.917 1.00 25.00 N ATOM 136 CA PRO A 11 9.522 7.071 -8.576 1.00 25.00 C ATOM 137 C PRO A 11 10.654 6.829 -9.510 1.00 25.00 C ATOM 138 O PRO A 11 11.363 7.745 -9.919 1.00 25.00 O ATOM 139 CB PRO A 11 8.160 7.080 -9.274 1.00 25.00 C ATOM 140 CG PRO A 11 7.853 8.513 -9.545 1.00 25.00 C ATOM 141 CD PRO A 11 8.430 9.283 -8.397 1.00 25.00 C ATOM 0 HA PRO A 11 9.665 6.254 -7.869 1.00 25.00 H new ATOM 0 HB2 PRO A 11 8.191 6.505 -10.199 1.00 25.00 H new ATOM 0 HB3 PRO A 11 7.394 6.628 -8.643 1.00 25.00 H new ATOM 0 HG2 PRO A 11 8.292 8.834 -10.490 1.00 25.00 H new ATOM 0 HG3 PRO A 11 6.778 8.674 -9.622 1.00 25.00 H new ATOM 0 HD2 PRO A 11 8.808 10.255 -8.713 1.00 25.00 H new ATOM 0 HD3 PRO A 11 7.688 9.466 -7.620 1.00 25.00 H new ATOM 149 N THR A 12 10.858 5.572 -9.863 1.00 25.00 N ATOM 150 CA THR A 12 11.909 5.206 -10.815 1.00 25.00 C ATOM 151 C THR A 12 11.341 5.018 -12.251 1.00 25.00 C ATOM 152 O THR A 12 10.298 4.343 -12.423 1.00 25.00 O ATOM 153 CB THR A 12 12.551 3.882 -10.396 1.00 25.00 C ATOM 154 OG1 THR A 12 12.922 4.004 -9.015 1.00 25.00 O ATOM 155 CG2 THR A 12 13.831 3.532 -11.175 1.00 25.00 C ATOM 0 H THR A 12 10.315 4.784 -9.509 1.00 25.00 H new ATOM 0 HA THR A 12 12.638 6.016 -10.816 1.00 25.00 H new ATOM 0 HB THR A 12 11.822 3.096 -10.594 1.00 25.00 H new ATOM 0 HG1 THR A 12 12.118 3.968 -8.456 1.00 25.00 H new ATOM 0 HG21 THR A 12 14.225 2.580 -10.819 1.00 25.00 H new ATOM 0 HG22 THR A 12 13.601 3.455 -12.238 1.00 25.00 H new ATOM 0 HG23 THR A 12 14.576 4.313 -11.021 1.00 25.00 H new ATOM 163 N SER A 13 11.941 5.619 -13.253 1.00 25.00 N ATOM 164 CA SER A 13 11.455 5.484 -14.606 1.00 25.00 C ATOM 165 C SER A 13 11.773 4.060 -15.020 1.00 25.00 C ATOM 166 O SER A 13 12.864 3.517 -14.738 1.00 25.00 O ATOM 167 CB SER A 13 12.199 6.473 -15.527 1.00 25.00 C ATOM 168 OG SER A 13 13.629 6.409 -15.364 1.00 25.00 O ATOM 0 H SER A 13 12.768 6.207 -13.156 1.00 25.00 H new ATOM 0 HA SER A 13 10.388 5.696 -14.676 1.00 25.00 H new ATOM 0 HB2 SER A 13 11.945 6.259 -16.565 1.00 25.00 H new ATOM 0 HB3 SER A 13 11.858 7.487 -15.318 1.00 25.00 H new ATOM 0 HG SER A 13 14.056 7.051 -15.968 1.00 25.00 H new ATOM 174 N CYS A 14 10.843 3.456 -15.714 1.00 25.00 N ATOM 175 CA CYS A 14 10.982 2.071 -16.082 1.00 25.00 C ATOM 176 C CYS A 14 10.424 1.832 -17.532 1.00 25.00 C ATOM 177 O CYS A 14 9.781 2.682 -18.136 1.00 25.00 O ATOM 178 CB CYS A 14 10.125 1.239 -15.123 1.00 25.00 C ATOM 179 SG CYS A 14 8.435 1.930 -15.002 1.00 25.00 S ATOM 0 H CYS A 14 9.983 3.900 -16.035 1.00 25.00 H new ATOM 0 HA CYS A 14 12.035 1.793 -16.040 1.00 25.00 H new ATOM 0 HB2 CYS A 14 10.077 0.207 -15.472 1.00 25.00 H new ATOM 0 HB3 CYS A 14 10.588 1.221 -14.136 1.00 25.00 H new ATOM 184 N SER A 15 10.640 0.611 -18.009 1.00 25.00 N ATOM 185 CA SER A 15 10.150 0.175 -19.338 1.00 25.00 C ATOM 186 C SER A 15 9.476 -1.202 -19.171 1.00 25.00 C ATOM 187 O SER A 15 8.811 -1.659 -20.060 1.00 25.00 O ATOM 188 CB SER A 15 11.351 0.045 -20.316 1.00 25.00 C ATOM 189 OG SER A 15 12.163 1.189 -20.335 1.00 25.00 O ATOM 0 H SER A 15 11.154 -0.109 -17.501 1.00 25.00 H new ATOM 0 HA SER A 15 9.442 0.901 -19.738 1.00 25.00 H new ATOM 0 HB2 SER A 15 11.953 -0.818 -20.032 1.00 25.00 H new ATOM 0 HB3 SER A 15 10.976 -0.145 -21.322 1.00 25.00 H new ATOM 0 HG SER A 15 12.903 1.055 -20.963 1.00 25.00 H new ATOM 195 N GLN A 16 9.648 -1.844 -18.041 1.00 25.00 N ATOM 196 CA GLN A 16 9.014 -3.141 -17.741 1.00 25.00 C ATOM 197 C GLN A 16 8.781 -3.212 -16.245 1.00 25.00 C ATOM 198 O GLN A 16 9.480 -2.500 -15.481 1.00 25.00 O ATOM 199 CB GLN A 16 9.874 -4.319 -18.237 1.00 25.00 C ATOM 200 CG GLN A 16 11.185 -4.491 -17.546 1.00 25.00 C ATOM 201 CD GLN A 16 12.022 -5.602 -18.186 1.00 25.00 C ATOM 202 OE1 GLN A 16 11.739 -6.824 -17.999 1.00 25.00 O ATOM 203 NE2 GLN A 16 13.038 -5.202 -18.949 1.00 25.00 N ATOM 0 H GLN A 16 10.235 -1.492 -17.285 1.00 25.00 H new ATOM 0 HA GLN A 16 8.063 -3.219 -18.267 1.00 25.00 H new ATOM 0 HB2 GLN A 16 9.300 -5.239 -18.124 1.00 25.00 H new ATOM 0 HB3 GLN A 16 10.059 -4.188 -19.303 1.00 25.00 H new ATOM 0 HG2 GLN A 16 11.739 -3.553 -17.579 1.00 25.00 H new ATOM 0 HG3 GLN A 16 11.014 -4.724 -16.495 1.00 25.00 H new ATOM 0 HE21 GLN A 16 13.225 -4.206 -19.068 1.00 25.00 H new ATOM 0 HE22 GLN A 16 13.629 -5.891 -19.414 1.00 25.00 H new ATOM 212 N ASP A 17 7.834 -4.044 -15.825 1.00 25.00 N ATOM 213 CA ASP A 17 7.529 -4.235 -14.393 1.00 25.00 C ATOM 214 C ASP A 17 8.721 -4.743 -13.641 1.00 25.00 C ATOM 215 O ASP A 17 8.878 -4.498 -12.449 1.00 25.00 O ATOM 216 CB ASP A 17 6.408 -5.254 -14.162 1.00 25.00 C ATOM 217 CG ASP A 17 5.056 -4.822 -14.723 1.00 25.00 C ATOM 218 OD1 ASP A 17 4.849 -3.603 -14.962 1.00 25.00 O ATOM 219 OD2 ASP A 17 4.243 -5.703 -14.991 1.00 25.00 O ATOM 0 H ASP A 17 7.256 -4.604 -16.452 1.00 25.00 H new ATOM 0 HA ASP A 17 7.224 -3.251 -14.036 1.00 25.00 H new ATOM 0 HB2 ASP A 17 6.693 -6.203 -14.617 1.00 25.00 H new ATOM 0 HB3 ASP A 17 6.306 -5.432 -13.091 1.00 25.00 H new ATOM 224 N SER A 18 9.550 -5.565 -14.296 1.00 25.00 N ATOM 225 CA SER A 18 10.705 -6.169 -13.606 1.00 25.00 C ATOM 226 C SER A 18 11.702 -5.109 -13.132 1.00 25.00 C ATOM 227 O SER A 18 12.499 -5.390 -12.213 1.00 25.00 O ATOM 228 CB SER A 18 11.467 -7.185 -14.510 1.00 25.00 C ATOM 229 OG SER A 18 12.490 -7.909 -13.782 1.00 25.00 O ATOM 0 H SER A 18 9.451 -5.825 -15.277 1.00 25.00 H new ATOM 0 HA SER A 18 10.289 -6.694 -12.746 1.00 25.00 H new ATOM 0 HB2 SER A 18 10.756 -7.894 -14.935 1.00 25.00 H new ATOM 0 HB3 SER A 18 11.925 -6.653 -15.344 1.00 25.00 H new ATOM 0 HG SER A 18 12.817 -7.357 -13.041 1.00 25.00 H new ATOM 235 N ASP A 19 11.703 -3.912 -13.752 1.00 25.00 N ATOM 236 CA ASP A 19 12.571 -2.819 -13.284 1.00 25.00 C ATOM 237 C ASP A 19 12.146 -2.415 -11.854 1.00 25.00 C ATOM 238 O ASP A 19 12.939 -1.928 -11.057 1.00 25.00 O ATOM 239 CB ASP A 19 12.417 -1.574 -14.162 1.00 25.00 C ATOM 240 CG ASP A 19 12.883 -1.796 -15.623 1.00 25.00 C ATOM 241 OD1 ASP A 19 13.738 -2.685 -15.862 1.00 50.00 O ATOM 242 OD2 ASP A 19 12.340 -1.148 -16.540 1.00 50.00 O ATOM 0 H ASP A 19 11.125 -3.682 -14.560 1.00 25.00 H new ATOM 0 HA ASP A 19 13.601 -3.173 -13.320 1.00 25.00 H new ATOM 0 HB2 ASP A 19 11.372 -1.266 -14.164 1.00 25.00 H new ATOM 0 HB3 ASP A 19 12.990 -0.756 -13.725 1.00 25.00 H new ATOM 247 N CYS A 20 10.891 -2.624 -11.518 1.00 25.00 N ATOM 248 CA CYS A 20 10.358 -2.134 -10.274 1.00 25.00 C ATOM 249 C CYS A 20 10.510 -3.113 -9.082 1.00 25.00 C ATOM 250 O CYS A 20 10.970 -4.258 -9.246 1.00 25.00 O ATOM 251 CB CYS A 20 8.875 -1.802 -10.468 1.00 25.00 C ATOM 252 SG CYS A 20 8.634 -0.677 -11.879 1.00 25.00 S ATOM 0 H CYS A 20 10.221 -3.133 -12.095 1.00 25.00 H new ATOM 0 HA CYS A 20 10.942 -1.251 -10.015 1.00 25.00 H new ATOM 0 HB2 CYS A 20 8.312 -2.721 -10.631 1.00 25.00 H new ATOM 0 HB3 CYS A 20 8.480 -1.343 -9.562 1.00 25.00 H new ATOM 257 N LEU A 21 10.114 -2.687 -7.904 1.00 25.00 N ATOM 258 CA LEU A 21 10.159 -3.545 -6.770 1.00 25.00 C ATOM 259 C LEU A 21 8.991 -4.526 -6.800 1.00 25.00 C ATOM 260 O LEU A 21 8.045 -4.395 -7.585 1.00 25.00 O ATOM 261 CB LEU A 21 10.104 -2.726 -5.517 1.00 25.00 C ATOM 262 CG LEU A 21 11.267 -1.745 -5.282 1.00 25.00 C ATOM 263 CD1 LEU A 21 10.951 -0.804 -4.119 1.00 25.00 C ATOM 264 CD2 LEU A 21 12.574 -2.440 -4.972 1.00 25.00 C ATOM 0 H LEU A 21 9.759 -1.749 -7.719 1.00 25.00 H new ATOM 0 HA LEU A 21 11.090 -4.111 -6.792 1.00 25.00 H new ATOM 0 HB2 LEU A 21 9.174 -2.157 -5.523 1.00 25.00 H new ATOM 0 HB3 LEU A 21 10.056 -3.407 -4.667 1.00 25.00 H new ATOM 0 HG LEU A 21 11.379 -1.193 -6.215 1.00 25.00 H new ATOM 0 HD11 LEU A 21 11.785 -0.118 -3.969 1.00 25.00 H new ATOM 0 HD12 LEU A 21 10.050 -0.235 -4.346 1.00 25.00 H new ATOM 0 HD13 LEU A 21 10.793 -1.387 -3.212 1.00 25.00 H new ATOM 0 HD21 LEU A 21 13.354 -1.695 -4.817 1.00 25.00 H new ATOM 0 HD22 LEU A 21 12.461 -3.041 -4.070 1.00 25.00 H new ATOM 0 HD23 LEU A 21 12.850 -3.085 -5.806 1.00 25.00 H new ATOM 276 N ALA A 22 9.065 -5.534 -5.961 1.00 25.00 N ATOM 277 CA ALA A 22 8.009 -6.521 -5.861 1.00 25.00 C ATOM 278 C ALA A 22 6.676 -5.934 -5.375 1.00 25.00 C ATOM 279 O ALA A 22 6.648 -5.278 -4.309 1.00 25.00 O ATOM 280 CB ALA A 22 8.451 -7.640 -4.939 1.00 25.00 C ATOM 0 H ALA A 22 9.852 -5.694 -5.332 1.00 25.00 H new ATOM 0 HA ALA A 22 7.830 -6.903 -6.866 1.00 25.00 H new ATOM 0 HB1 ALA A 22 7.658 -8.383 -4.863 1.00 25.00 H new ATOM 0 HB2 ALA A 22 9.350 -8.108 -5.340 1.00 25.00 H new ATOM 0 HB3 ALA A 22 8.664 -7.234 -3.950 1.00 25.00 H new ATOM 286 N GLY A 23 5.610 -6.139 -6.145 1.00 25.00 N ATOM 287 CA GLY A 23 4.296 -5.657 -5.753 1.00 25.00 C ATOM 288 C GLY A 23 3.951 -4.383 -6.496 1.00 25.00 C ATOM 289 O GLY A 23 2.799 -3.914 -6.469 1.00 25.00 O ATOM 0 H GLY A 23 5.633 -6.633 -7.037 1.00 25.00 H new ATOM 0 HA2 GLY A 23 3.546 -6.420 -5.961 1.00 25.00 H new ATOM 0 HA3 GLY A 23 4.275 -5.475 -4.679 1.00 25.00 H new ATOM 293 N CYS A 24 4.958 -3.840 -7.216 1.00 25.00 N ATOM 294 CA CYS A 24 4.862 -2.605 -7.939 1.00 25.00 C ATOM 295 C CYS A 24 4.955 -2.928 -9.414 1.00 25.00 C ATOM 296 O CYS A 24 5.504 -3.966 -9.772 1.00 25.00 O ATOM 297 CB CYS A 24 6.012 -1.703 -7.525 1.00 25.00 C ATOM 298 SG CYS A 24 6.594 -2.012 -5.817 1.00 25.00 S ATOM 0 H CYS A 24 5.874 -4.281 -7.296 1.00 25.00 H new ATOM 0 HA CYS A 24 3.922 -2.095 -7.728 1.00 25.00 H new ATOM 0 HB2 CYS A 24 6.843 -1.845 -8.216 1.00 25.00 H new ATOM 0 HB3 CYS A 24 5.699 -0.663 -7.612 1.00 25.00 H new ATOM 303 N VAL A 25 4.446 -2.042 -10.258 1.00 25.00 N ATOM 304 CA VAL A 25 4.391 -2.240 -11.734 1.00 25.00 C ATOM 305 C VAL A 25 4.913 -0.993 -12.440 1.00 25.00 C ATOM 306 O VAL A 25 5.015 0.051 -11.819 1.00 25.00 O ATOM 307 CB VAL A 25 2.888 -2.488 -12.220 1.00 25.00 C ATOM 308 CG1 VAL A 25 2.399 -3.869 -11.731 1.00 25.00 C ATOM 309 CG2 VAL A 25 1.922 -1.324 -11.660 1.00 25.00 C ATOM 0 H VAL A 25 4.051 -1.152 -9.954 1.00 25.00 H new ATOM 0 HA VAL A 25 5.003 -3.108 -11.978 1.00 25.00 H new ATOM 0 HB VAL A 25 2.860 -2.468 -13.309 1.00 25.00 H new ATOM 0 HG11 VAL A 25 1.374 -4.032 -12.066 1.00 25.00 H new ATOM 0 HG12 VAL A 25 3.042 -4.648 -12.140 1.00 25.00 H new ATOM 0 HG13 VAL A 25 2.435 -3.903 -10.642 1.00 25.00 H new ATOM 0 HG21 VAL A 25 0.901 -1.504 -11.998 1.00 25.00 H new ATOM 0 HG22 VAL A 25 1.949 -1.322 -10.570 1.00 25.00 H new ATOM 0 HG23 VAL A 25 2.262 -0.358 -12.033 1.00 25.00 H new ATOM 319 N CYS A 26 5.168 -1.081 -13.748 1.00 25.00 N ATOM 320 CA CYS A 26 5.580 0.087 -14.519 1.00 25.00 C ATOM 321 C CYS A 26 4.275 0.764 -15.005 1.00 25.00 C ATOM 322 O CYS A 26 3.509 0.199 -15.812 1.00 25.00 O ATOM 323 CB CYS A 26 6.481 -0.320 -15.694 1.00 25.00 C ATOM 324 SG CYS A 26 7.359 1.058 -16.498 1.00 25.00 S ATOM 0 H CYS A 26 5.096 -1.943 -14.289 1.00 25.00 H new ATOM 0 HA CYS A 26 6.170 0.776 -13.915 1.00 25.00 H new ATOM 0 HB2 CYS A 26 7.216 -1.041 -15.337 1.00 25.00 H new ATOM 0 HB3 CYS A 26 5.872 -0.829 -16.441 1.00 25.00 H new ATOM 329 N GLY A 27 4.003 1.940 -14.448 1.00 25.00 N ATOM 330 CA GLY A 27 2.744 2.623 -14.706 1.00 25.00 C ATOM 331 C GLY A 27 2.698 3.310 -16.066 1.00 25.00 C ATOM 332 O GLY A 27 3.722 3.420 -16.743 1.00 25.00 O ATOM 0 H GLY A 27 4.634 2.436 -13.819 1.00 25.00 H new ATOM 0 HA2 GLY A 27 1.928 1.903 -14.643 1.00 25.00 H new ATOM 0 HA3 GLY A 27 2.575 3.365 -13.926 1.00 25.00 H new ATOM 336 N PRO A 28 1.559 3.873 -16.475 1.00 25.00 N ATOM 337 CA PRO A 28 1.490 4.532 -17.777 1.00 25.00 C ATOM 338 C PRO A 28 2.163 5.917 -17.837 1.00 25.00 C ATOM 339 O PRO A 28 2.498 6.471 -18.856 1.00 25.00 O ATOM 340 CB PRO A 28 -0.003 4.626 -18.026 1.00 25.00 C ATOM 341 CG PRO A 28 -0.609 4.738 -16.680 1.00 25.00 C ATOM 342 CD PRO A 28 0.253 3.917 -15.796 1.00 25.00 C ATOM 0 HA PRO A 28 2.040 3.972 -18.533 1.00 25.00 H new ATOM 0 HB2 PRO A 28 -0.247 5.492 -18.642 1.00 25.00 H new ATOM 0 HB3 PRO A 28 -0.372 3.746 -18.553 1.00 25.00 H new ATOM 0 HG2 PRO A 28 -0.640 5.775 -16.347 1.00 25.00 H new ATOM 0 HG3 PRO A 28 -1.636 4.372 -16.679 1.00 25.00 H new ATOM 0 HD2 PRO A 28 0.338 4.361 -14.804 1.00 25.00 H new ATOM 0 HD3 PRO A 28 -0.157 2.916 -15.663 1.00 25.00 H new ATOM 350 N ASN A 29 2.424 6.427 -16.648 1.00 25.00 N ATOM 351 CA ASN A 29 3.213 7.669 -16.477 1.00 25.00 C ATOM 352 C ASN A 29 4.699 7.398 -16.840 1.00 25.00 C ATOM 353 O ASN A 29 5.450 8.324 -17.085 1.00 25.00 O ATOM 354 CB ASN A 29 3.072 8.131 -14.999 1.00 25.00 C ATOM 355 CG ASN A 29 3.599 7.113 -13.998 1.00 25.00 C ATOM 356 OD1 ASN A 29 3.901 6.026 -14.331 1.00 25.00 O ATOM 357 ND2 ASN A 29 3.639 7.453 -12.768 1.00 25.00 N ATOM 0 H ASN A 29 2.107 6.011 -15.773 1.00 25.00 H new ATOM 0 HA ASN A 29 2.847 8.455 -17.138 1.00 25.00 H new ATOM 0 HB2 ASN A 29 3.607 9.071 -14.867 1.00 25.00 H new ATOM 0 HB3 ASN A 29 2.022 8.330 -14.786 1.00 25.00 H new ATOM 0 HD21 ASN A 29 3.935 6.779 -12.062 1.00 25.00 H new ATOM 0 HD22 ASN A 29 3.375 8.399 -12.491 1.00 25.00 H new ATOM 364 N GLY A 30 5.042 6.114 -16.902 1.00 25.00 N ATOM 365 CA GLY A 30 6.379 5.692 -17.314 1.00 25.00 C ATOM 366 C GLY A 30 7.290 5.419 -16.149 1.00 25.00 C ATOM 367 O GLY A 30 8.539 5.387 -16.265 1.00 25.00 O ATOM 0 H GLY A 30 4.412 5.346 -16.672 1.00 25.00 H new ATOM 0 HA2 GLY A 30 6.299 4.793 -17.925 1.00 25.00 H new ATOM 0 HA3 GLY A 30 6.822 6.465 -17.942 1.00 25.00 H new ATOM 371 N PHE A 31 6.653 5.272 -15.006 1.00 25.00 N ATOM 372 CA PHE A 31 7.338 5.126 -13.730 1.00 25.00 C ATOM 373 C PHE A 31 6.816 3.968 -12.902 1.00 25.00 C ATOM 374 O PHE A 31 5.657 3.656 -12.978 1.00 25.00 O ATOM 375 CB PHE A 31 7.127 6.371 -12.879 1.00 25.00 C ATOM 376 CG PHE A 31 7.912 7.548 -13.322 1.00 25.00 C ATOM 377 CD1 PHE A 31 9.238 7.689 -12.939 1.00 25.00 C ATOM 378 CD2 PHE A 31 7.333 8.539 -14.128 1.00 25.00 C ATOM 379 CE1 PHE A 31 9.985 8.838 -13.342 1.00 25.00 C ATOM 380 CE2 PHE A 31 8.084 9.685 -14.501 1.00 25.00 C ATOM 381 CZ PHE A 31 9.401 9.828 -14.116 1.00 25.00 C ATOM 0 H PHE A 31 5.636 5.250 -14.931 1.00 25.00 H new ATOM 0 HA PHE A 31 8.385 4.957 -13.981 1.00 25.00 H new ATOM 0 HB2 PHE A 31 6.068 6.629 -12.889 1.00 25.00 H new ATOM 0 HB3 PHE A 31 7.389 6.141 -11.846 1.00 25.00 H new ATOM 0 HD1 PHE A 31 9.707 6.927 -12.334 1.00 25.00 H new ATOM 0 HD2 PHE A 31 6.313 8.430 -14.466 1.00 25.00 H new ATOM 0 HE1 PHE A 31 11.017 8.936 -13.040 1.00 25.00 H new ATOM 0 HE2 PHE A 31 7.617 10.456 -15.095 1.00 25.00 H new ATOM 0 HZ PHE A 31 9.968 10.698 -14.413 1.00 25.00 H new ATOM 391 N CYS A 32 7.675 3.410 -12.083 1.00 25.00 N ATOM 392 CA CYS A 32 7.305 2.371 -11.108 1.00 25.00 C ATOM 393 C CYS A 32 6.259 2.887 -10.128 1.00 25.00 C ATOM 394 O CYS A 32 6.330 4.035 -9.696 1.00 25.00 O ATOM 395 CB CYS A 32 8.487 1.898 -10.341 1.00 25.00 C ATOM 396 SG CYS A 32 9.659 1.006 -11.375 1.00 25.00 S ATOM 0 H CYS A 32 8.665 3.656 -12.062 1.00 25.00 H new ATOM 0 HA CYS A 32 6.892 1.538 -11.678 1.00 25.00 H new ATOM 0 HB2 CYS A 32 8.986 2.752 -9.883 1.00 25.00 H new ATOM 0 HB3 CYS A 32 8.155 1.250 -9.529 1.00 25.00 H new ATOM 401 N GLY A 33 5.344 2.020 -9.745 1.00 25.00 N ATOM 402 CA GLY A 33 4.299 2.381 -8.799 1.00 25.00 C ATOM 403 C GLY A 33 3.290 1.306 -8.670 1.00 25.00 C ATOM 404 O GLY A 33 3.684 0.127 -8.640 1.00 50.00 O ATOM 405 OXT GLY A 33 2.097 1.616 -8.545 1.00 50.00 O ATOM 0 H GLY A 33 5.300 1.056 -10.074 1.00 25.00 H new ATOM 0 HA2 GLY A 33 4.743 2.584 -7.824 1.00 25.00 H new ATOM 0 HA3 GLY A 33 3.813 3.301 -9.125 1.00 25.00 H new TER 409 GLY A 33