USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 306 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 113:sc= 0.93 USER MOD Set 1.2: A 32 HIS : no HE2:sc= -2.39 K(o=-1.5,f=-4.6!) USER MOD Single : A 1 ASP N :NH3+ 154:sc= 2.34 (180deg=0.875) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 170:sc= 0.787 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -1.07! C(o=-1.1!,f=-9.8!) USER MOD Single : A 18 THR OG1 : rot 166:sc= 0.411 USER MOD Single : A 24 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0437) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot -149:sc= 0.39 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 0.811 -1.434 -1.538 1.00 0.00 N ATOM 2 CA ASP A 1 1.410 -0.667 -2.656 1.00 0.00 C ATOM 3 C ASP A 1 0.483 -0.911 -3.844 1.00 0.00 C ATOM 4 O ASP A 1 -0.386 -1.768 -3.778 1.00 0.00 O ATOM 5 CB ASP A 1 2.847 -1.196 -3.006 1.00 0.00 C ATOM 6 CG ASP A 1 3.797 -1.047 -1.834 1.00 0.00 C ATOM 7 OD1 ASP A 1 3.354 -1.468 -0.782 1.00 0.00 O ATOM 8 OD2 ASP A 1 4.873 -0.543 -2.093 1.00 0.00 O ATOM 0 H1 ASP A 1 1.553 -1.689 -0.855 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.090 -0.852 -1.065 1.00 0.00 H new ATOM 0 H3 ASP A 1 0.369 -2.299 -1.908 1.00 0.00 H new ATOM 0 HA ASP A 1 1.510 0.388 -2.399 1.00 0.00 H new ATOM 0 HB2 ASP A 1 2.788 -2.245 -3.297 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.238 -0.649 -3.864 1.00 0.00 H new ATOM 15 N CYS A 2 0.721 -0.153 -4.877 1.00 0.00 N ATOM 16 CA CYS A 2 -0.081 -0.247 -6.140 1.00 0.00 C ATOM 17 C CYS A 2 0.931 -0.516 -7.261 1.00 0.00 C ATOM 18 O CYS A 2 2.108 -0.289 -7.086 1.00 0.00 O ATOM 19 CB CYS A 2 -0.825 1.091 -6.424 1.00 0.00 C ATOM 20 SG CYS A 2 0.006 2.621 -5.923 1.00 0.00 S ATOM 0 H CYS A 2 1.459 0.550 -4.904 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.834 -1.031 -6.066 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.021 1.148 -7.495 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.793 1.052 -5.924 1.00 0.00 H new ATOM 25 N LEU A 3 0.491 -0.978 -8.392 1.00 0.00 N ATOM 26 CA LEU A 3 1.449 -1.248 -9.511 1.00 0.00 C ATOM 27 C LEU A 3 1.418 0.007 -10.358 1.00 0.00 C ATOM 28 O LEU A 3 0.372 0.625 -10.400 1.00 0.00 O ATOM 29 CB LEU A 3 0.943 -2.478 -10.314 1.00 0.00 C ATOM 30 CG LEU A 3 2.027 -3.560 -10.333 1.00 0.00 C ATOM 31 CD1 LEU A 3 1.445 -4.919 -10.632 1.00 0.00 C ATOM 32 CD2 LEU A 3 3.007 -3.203 -11.427 1.00 0.00 C ATOM 0 H LEU A 3 -0.487 -1.183 -8.597 1.00 0.00 H new ATOM 0 HA LEU A 3 2.461 -1.471 -9.173 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.032 -2.870 -9.863 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.692 -2.182 -11.333 1.00 0.00 H new ATOM 0 HG LEU A 3 2.506 -3.605 -9.355 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.242 -5.663 -10.638 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.713 -5.178 -9.867 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.959 -4.900 -11.608 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.795 -3.955 -11.469 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.487 -3.169 -12.384 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.447 -2.228 -11.218 1.00 0.00 H new ATOM 44 N SER A 4 2.492 0.392 -10.999 1.00 0.00 N ATOM 45 CA SER A 4 2.395 1.623 -11.818 1.00 0.00 C ATOM 46 C SER A 4 1.324 1.457 -12.900 1.00 0.00 C ATOM 47 O SER A 4 0.953 0.364 -13.270 1.00 0.00 O ATOM 48 CB SER A 4 3.756 1.877 -12.457 1.00 0.00 C ATOM 49 OG SER A 4 4.081 3.198 -12.051 1.00 0.00 O ATOM 0 H SER A 4 3.398 -0.077 -10.990 1.00 0.00 H new ATOM 0 HA SER A 4 2.112 2.469 -11.191 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.500 1.158 -12.112 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.710 1.792 -13.543 1.00 0.00 H new ATOM 0 HG SER A 4 4.954 3.448 -12.420 1.00 0.00 H new ATOM 55 N GLY A 5 0.866 2.576 -13.383 1.00 0.00 N ATOM 56 CA GLY A 5 -0.182 2.596 -14.456 1.00 0.00 C ATOM 57 C GLY A 5 0.407 3.284 -15.694 1.00 0.00 C ATOM 58 O GLY A 5 -0.092 3.137 -16.791 1.00 0.00 O ATOM 0 H GLY A 5 1.176 3.499 -13.078 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.495 1.581 -14.699 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.068 3.129 -14.111 1.00 0.00 H new ATOM 62 N ARG A 6 1.466 4.027 -15.473 1.00 0.00 N ATOM 63 CA ARG A 6 2.158 4.758 -16.580 1.00 0.00 C ATOM 64 C ARG A 6 3.394 3.916 -16.984 1.00 0.00 C ATOM 65 O ARG A 6 3.811 3.968 -18.124 1.00 0.00 O ATOM 66 CB ARG A 6 2.658 6.189 -16.127 1.00 0.00 C ATOM 67 CG ARG A 6 1.637 7.400 -16.271 1.00 0.00 C ATOM 68 CD ARG A 6 0.798 7.741 -14.997 1.00 0.00 C ATOM 69 NE ARG A 6 0.672 9.253 -14.932 1.00 0.00 N ATOM 70 CZ ARG A 6 -0.123 9.896 -14.092 1.00 0.00 C ATOM 71 NH1 ARG A 6 -0.637 9.259 -13.077 1.00 0.00 N ATOM 72 NH2 ARG A 6 -0.381 11.168 -14.286 1.00 0.00 N ATOM 0 H ARG A 6 1.887 4.159 -14.553 1.00 0.00 H new ATOM 0 HA ARG A 6 1.457 4.895 -17.403 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.960 6.125 -15.082 1.00 0.00 H new ATOM 0 HB3 ARG A 6 3.552 6.431 -16.702 1.00 0.00 H new ATOM 0 HG2 ARG A 6 2.196 8.289 -16.563 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.949 7.175 -17.086 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -0.186 7.275 -15.049 1.00 0.00 H new ATOM 0 HD3 ARG A 6 1.286 7.357 -14.101 1.00 0.00 H new ATOM 0 HE ARG A 6 1.236 9.808 -15.576 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -0.425 8.271 -12.935 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -1.251 9.748 -12.425 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.031 11.656 -15.081 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.993 11.668 -13.642 1.00 0.00 H new ATOM 86 N TYR A 7 3.932 3.162 -16.053 1.00 0.00 N ATOM 87 CA TYR A 7 5.130 2.320 -16.357 1.00 0.00 C ATOM 88 C TYR A 7 4.585 0.977 -16.830 1.00 0.00 C ATOM 89 O TYR A 7 3.813 0.357 -16.125 1.00 0.00 O ATOM 90 CB TYR A 7 5.992 2.032 -15.092 1.00 0.00 C ATOM 91 CG TYR A 7 7.320 1.391 -15.509 1.00 0.00 C ATOM 92 CD1 TYR A 7 7.406 0.047 -15.851 1.00 0.00 C ATOM 93 CD2 TYR A 7 8.467 2.162 -15.564 1.00 0.00 C ATOM 94 CE1 TYR A 7 8.615 -0.499 -16.238 1.00 0.00 C ATOM 95 CE2 TYR A 7 9.676 1.610 -15.940 1.00 0.00 C ATOM 96 CZ TYR A 7 9.757 0.274 -16.280 1.00 0.00 C ATOM 97 OH TYR A 7 10.939 -0.312 -16.675 1.00 0.00 O ATOM 0 H TYR A 7 3.591 3.095 -15.094 1.00 0.00 H new ATOM 0 HA TYR A 7 5.754 2.839 -17.085 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.179 2.958 -14.548 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.453 1.368 -14.416 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.523 -0.574 -15.814 1.00 0.00 H new ATOM 0 HD2 TYR A 7 8.417 3.210 -15.309 1.00 0.00 H new ATOM 0 HE1 TYR A 7 8.667 -1.543 -16.511 1.00 0.00 H new ATOM 0 HE2 TYR A 7 10.562 2.226 -15.968 1.00 0.00 H new ATOM 0 HH TYR A 7 11.618 0.381 -16.811 1.00 0.00 H new ATOM 107 N LYS A 8 4.985 0.557 -17.998 1.00 0.00 N ATOM 108 CA LYS A 8 4.501 -0.743 -18.524 1.00 0.00 C ATOM 109 C LYS A 8 5.688 -1.530 -19.096 1.00 0.00 C ATOM 110 O LYS A 8 6.322 -1.066 -20.023 1.00 0.00 O ATOM 111 CB LYS A 8 3.480 -0.524 -19.648 1.00 0.00 C ATOM 112 CG LYS A 8 2.799 -1.890 -19.978 1.00 0.00 C ATOM 113 CD LYS A 8 2.222 -1.882 -21.400 1.00 0.00 C ATOM 114 CE LYS A 8 1.121 -0.804 -21.568 1.00 0.00 C ATOM 115 NZ LYS A 8 0.697 -0.787 -23.000 1.00 0.00 N ATOM 0 H LYS A 8 5.627 1.061 -18.609 1.00 0.00 H new ATOM 0 HA LYS A 8 4.030 -1.292 -17.709 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.732 0.207 -19.342 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.973 -0.124 -20.534 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.526 -2.697 -19.880 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.004 -2.088 -19.259 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.023 -1.698 -22.116 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.808 -2.864 -21.630 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.271 -1.026 -20.923 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.499 0.175 -21.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.043 -0.069 -23.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.514 -0.559 -23.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.324 -1.722 -23.263 1.00 0.00 H new ATOM 129 N GLY A 9 5.944 -2.678 -18.531 1.00 0.00 N ATOM 130 CA GLY A 9 7.076 -3.541 -19.005 1.00 0.00 C ATOM 131 C GLY A 9 7.888 -4.118 -17.844 1.00 0.00 C ATOM 132 O GLY A 9 7.687 -3.708 -16.717 1.00 0.00 O ATOM 0 H GLY A 9 5.413 -3.064 -17.751 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.680 -4.357 -19.610 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.732 -2.956 -19.649 1.00 0.00 H new ATOM 136 N PRO A 10 8.781 -5.046 -18.128 1.00 0.00 N ATOM 137 CA PRO A 10 9.616 -5.677 -17.072 1.00 0.00 C ATOM 138 C PRO A 10 10.632 -4.659 -16.532 1.00 0.00 C ATOM 139 O PRO A 10 11.110 -3.834 -17.281 1.00 0.00 O ATOM 140 CB PRO A 10 10.290 -6.896 -17.743 1.00 0.00 C ATOM 141 CG PRO A 10 10.068 -6.737 -19.279 1.00 0.00 C ATOM 142 CD PRO A 10 9.057 -5.576 -19.490 1.00 0.00 C ATOM 0 HA PRO A 10 9.033 -6.002 -16.210 1.00 0.00 H new ATOM 0 HB2 PRO A 10 11.353 -6.930 -17.506 1.00 0.00 H new ATOM 0 HB3 PRO A 10 9.853 -7.827 -17.383 1.00 0.00 H new ATOM 0 HG2 PRO A 10 11.011 -6.520 -19.782 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.684 -7.662 -19.708 1.00 0.00 H new ATOM 0 HD2 PRO A 10 9.474 -4.803 -20.136 1.00 0.00 H new ATOM 0 HD3 PRO A 10 8.143 -5.931 -19.967 1.00 0.00 H new ATOM 150 N CYS A 11 10.940 -4.747 -15.267 1.00 0.00 N ATOM 151 CA CYS A 11 11.920 -3.797 -14.648 1.00 0.00 C ATOM 152 C CYS A 11 13.138 -4.574 -14.178 1.00 0.00 C ATOM 153 O CYS A 11 13.017 -5.482 -13.377 1.00 0.00 O ATOM 154 CB CYS A 11 11.293 -3.094 -13.437 1.00 0.00 C ATOM 155 SG CYS A 11 12.382 -1.997 -12.483 1.00 0.00 S ATOM 0 H CYS A 11 10.554 -5.441 -14.627 1.00 0.00 H new ATOM 0 HA CYS A 11 12.203 -3.052 -15.392 1.00 0.00 H new ATOM 0 HB2 CYS A 11 10.441 -2.510 -13.785 1.00 0.00 H new ATOM 0 HB3 CYS A 11 10.903 -3.857 -12.764 1.00 0.00 H new ATOM 160 N ALA A 12 14.281 -4.200 -14.676 1.00 0.00 N ATOM 161 CA ALA A 12 15.539 -4.893 -14.273 1.00 0.00 C ATOM 162 C ALA A 12 16.385 -3.987 -13.355 1.00 0.00 C ATOM 163 O ALA A 12 16.029 -2.856 -13.085 1.00 0.00 O ATOM 164 CB ALA A 12 16.258 -5.240 -15.552 1.00 0.00 C ATOM 0 H ALA A 12 14.401 -3.442 -15.347 1.00 0.00 H new ATOM 0 HA ALA A 12 15.339 -5.797 -13.697 1.00 0.00 H new ATOM 0 HB1 ALA A 12 17.191 -5.752 -15.317 1.00 0.00 H new ATOM 0 HB2 ALA A 12 15.629 -5.892 -16.158 1.00 0.00 H new ATOM 0 HB3 ALA A 12 16.475 -4.327 -16.107 1.00 0.00 H new ATOM 170 N VAL A 13 17.491 -4.494 -12.883 1.00 0.00 N ATOM 171 CA VAL A 13 18.402 -3.737 -11.988 1.00 0.00 C ATOM 172 C VAL A 13 18.686 -2.289 -12.431 1.00 0.00 C ATOM 173 O VAL A 13 18.985 -1.451 -11.605 1.00 0.00 O ATOM 174 CB VAL A 13 19.677 -4.576 -11.906 1.00 0.00 C ATOM 175 CG1 VAL A 13 19.394 -5.919 -11.274 1.00 0.00 C ATOM 176 CG2 VAL A 13 20.317 -4.707 -13.268 1.00 0.00 C ATOM 0 H VAL A 13 17.809 -5.440 -13.092 1.00 0.00 H new ATOM 0 HA VAL A 13 17.931 -3.599 -11.015 1.00 0.00 H new ATOM 0 HB VAL A 13 20.393 -4.065 -11.263 1.00 0.00 H new ATOM 0 HG11 VAL A 13 20.315 -6.500 -11.226 1.00 0.00 H new ATOM 0 HG12 VAL A 13 19.004 -5.772 -10.267 1.00 0.00 H new ATOM 0 HG13 VAL A 13 18.658 -6.455 -11.873 1.00 0.00 H new ATOM 0 HG21 VAL A 13 21.223 -5.308 -13.188 1.00 0.00 H new ATOM 0 HG22 VAL A 13 19.620 -5.191 -13.952 1.00 0.00 H new ATOM 0 HG23 VAL A 13 20.570 -3.717 -13.648 1.00 0.00 H new ATOM 186 N TRP A 14 18.578 -2.046 -13.712 1.00 0.00 N ATOM 187 CA TRP A 14 18.831 -0.687 -14.288 1.00 0.00 C ATOM 188 C TRP A 14 17.572 0.183 -14.489 1.00 0.00 C ATOM 189 O TRP A 14 17.678 1.294 -14.971 1.00 0.00 O ATOM 190 CB TRP A 14 19.560 -0.905 -15.620 1.00 0.00 C ATOM 191 CG TRP A 14 18.704 -1.790 -16.545 1.00 0.00 C ATOM 192 CD1 TRP A 14 17.541 -1.427 -17.159 1.00 0.00 C ATOM 193 CD2 TRP A 14 18.975 -3.072 -16.894 1.00 0.00 C ATOM 194 NE1 TRP A 14 17.189 -2.491 -17.833 1.00 0.00 N ATOM 195 CE2 TRP A 14 17.985 -3.547 -17.756 1.00 0.00 C ATOM 196 CE3 TRP A 14 20.047 -3.874 -16.516 1.00 0.00 C ATOM 197 CZ2 TRP A 14 18.078 -4.861 -18.231 1.00 0.00 C ATOM 198 CZ3 TRP A 14 20.133 -5.179 -16.991 1.00 0.00 C ATOM 199 CH2 TRP A 14 19.154 -5.665 -17.856 1.00 0.00 C ATOM 0 H TRP A 14 18.318 -2.751 -14.402 1.00 0.00 H new ATOM 0 HA TRP A 14 19.425 -0.120 -13.572 1.00 0.00 H new ATOM 0 HB2 TRP A 14 19.756 0.054 -16.099 1.00 0.00 H new ATOM 0 HB3 TRP A 14 20.527 -1.376 -15.443 1.00 0.00 H new ATOM 0 HD1 TRP A 14 17.028 -0.478 -17.102 1.00 0.00 H new ATOM 0 HE1 TRP A 14 16.337 -2.507 -18.394 1.00 0.00 H new ATOM 0 HE3 TRP A 14 20.809 -3.485 -15.857 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 17.316 -5.252 -18.888 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 20.955 -5.812 -16.691 1.00 0.00 H new ATOM 0 HH2 TRP A 14 19.229 -6.672 -18.239 1.00 0.00 H new ATOM 210 N ASP A 15 16.439 -0.349 -14.110 1.00 0.00 N ATOM 211 CA ASP A 15 15.123 0.362 -14.238 1.00 0.00 C ATOM 212 C ASP A 15 14.499 0.802 -12.923 1.00 0.00 C ATOM 213 O ASP A 15 13.828 1.805 -12.869 1.00 0.00 O ATOM 214 CB ASP A 15 14.116 -0.533 -14.978 1.00 0.00 C ATOM 215 CG ASP A 15 14.053 -0.022 -16.403 1.00 0.00 C ATOM 216 OD1 ASP A 15 13.385 1.001 -16.494 1.00 0.00 O ATOM 217 OD2 ASP A 15 14.663 -0.651 -17.257 1.00 0.00 O ATOM 0 H ASP A 15 16.366 -1.281 -13.702 1.00 0.00 H new ATOM 0 HA ASP A 15 15.347 1.272 -14.794 1.00 0.00 H new ATOM 0 HB2 ASP A 15 14.432 -1.576 -14.953 1.00 0.00 H new ATOM 0 HB3 ASP A 15 13.135 -0.486 -14.505 1.00 0.00 H new ATOM 222 N ASN A 16 14.646 0.043 -11.876 1.00 0.00 N ATOM 223 CA ASN A 16 14.051 0.464 -10.550 1.00 0.00 C ATOM 224 C ASN A 16 13.972 2.009 -10.363 1.00 0.00 C ATOM 225 O ASN A 16 12.956 2.572 -9.992 1.00 0.00 O ATOM 226 CB ASN A 16 14.904 -0.204 -9.448 1.00 0.00 C ATOM 227 CG ASN A 16 16.342 0.228 -9.431 1.00 0.00 C ATOM 228 OD1 ASN A 16 16.713 1.155 -8.744 1.00 0.00 O ATOM 229 ND2 ASN A 16 17.175 -0.420 -10.177 1.00 0.00 N ATOM 0 H ASN A 16 15.146 -0.846 -11.866 1.00 0.00 H new ATOM 0 HA ASN A 16 13.012 0.138 -10.500 1.00 0.00 H new ATOM 0 HB2 ASN A 16 14.459 0.016 -8.477 1.00 0.00 H new ATOM 0 HB3 ASN A 16 14.863 -1.285 -9.579 1.00 0.00 H new ATOM 0 HD21 ASN A 16 18.159 -0.153 -10.193 1.00 0.00 H new ATOM 0 HD22 ASN A 16 16.848 -1.198 -10.750 1.00 0.00 H new ATOM 236 N GLU A 17 15.068 2.683 -10.613 1.00 0.00 N ATOM 237 CA GLU A 17 15.062 4.194 -10.466 1.00 0.00 C ATOM 238 C GLU A 17 13.918 4.793 -11.310 1.00 0.00 C ATOM 239 O GLU A 17 13.236 5.712 -10.894 1.00 0.00 O ATOM 240 CB GLU A 17 16.375 4.902 -10.976 1.00 0.00 C ATOM 241 CG GLU A 17 16.414 6.354 -10.367 1.00 0.00 C ATOM 242 CD GLU A 17 17.545 7.182 -11.008 1.00 0.00 C ATOM 243 OE1 GLU A 17 18.683 6.883 -10.726 1.00 0.00 O ATOM 244 OE2 GLU A 17 17.201 8.073 -11.750 1.00 0.00 O ATOM 0 H GLU A 17 15.955 2.274 -10.907 1.00 0.00 H new ATOM 0 HA GLU A 17 14.957 4.369 -9.395 1.00 0.00 H new ATOM 0 HB2 GLU A 17 17.256 4.337 -10.671 1.00 0.00 H new ATOM 0 HB3 GLU A 17 16.386 4.945 -12.065 1.00 0.00 H new ATOM 0 HG2 GLU A 17 15.457 6.848 -10.531 1.00 0.00 H new ATOM 0 HG3 GLU A 17 16.563 6.298 -9.289 1.00 0.00 H new ATOM 251 N THR A 18 13.735 4.264 -12.488 1.00 0.00 N ATOM 252 CA THR A 18 12.662 4.743 -13.402 1.00 0.00 C ATOM 253 C THR A 18 11.377 4.776 -12.603 1.00 0.00 C ATOM 254 O THR A 18 10.695 5.777 -12.476 1.00 0.00 O ATOM 255 CB THR A 18 12.511 3.749 -14.580 1.00 0.00 C ATOM 256 OG1 THR A 18 13.830 3.375 -14.921 1.00 0.00 O ATOM 257 CG2 THR A 18 12.049 4.397 -15.860 1.00 0.00 C ATOM 0 H THR A 18 14.299 3.501 -12.863 1.00 0.00 H new ATOM 0 HA THR A 18 12.898 5.729 -13.801 1.00 0.00 H new ATOM 0 HB THR A 18 11.814 2.973 -14.263 1.00 0.00 H new ATOM 0 HG1 THR A 18 13.806 2.589 -15.506 1.00 0.00 H new ATOM 0 HG21 THR A 18 11.966 3.641 -16.641 1.00 0.00 H new ATOM 0 HG22 THR A 18 11.077 4.864 -15.701 1.00 0.00 H new ATOM 0 HG23 THR A 18 12.770 5.156 -16.165 1.00 0.00 H new ATOM 265 N CYS A 19 11.124 3.620 -12.049 1.00 0.00 N ATOM 266 CA CYS A 19 9.897 3.454 -11.228 1.00 0.00 C ATOM 267 C CYS A 19 9.907 4.582 -10.230 1.00 0.00 C ATOM 268 O CYS A 19 8.997 5.381 -10.193 1.00 0.00 O ATOM 269 CB CYS A 19 9.938 2.053 -10.556 1.00 0.00 C ATOM 270 SG CYS A 19 8.302 1.317 -10.299 1.00 0.00 S ATOM 0 H CYS A 19 11.712 2.790 -12.130 1.00 0.00 H new ATOM 0 HA CYS A 19 8.976 3.498 -11.809 1.00 0.00 H new ATOM 0 HB2 CYS A 19 10.535 1.382 -11.173 1.00 0.00 H new ATOM 0 HB3 CYS A 19 10.444 2.136 -9.594 1.00 0.00 H new ATOM 275 N ARG A 20 10.955 4.613 -9.455 1.00 0.00 N ATOM 276 CA ARG A 20 11.117 5.670 -8.416 1.00 0.00 C ATOM 277 C ARG A 20 10.553 7.016 -8.872 1.00 0.00 C ATOM 278 O ARG A 20 9.801 7.633 -8.139 1.00 0.00 O ATOM 279 CB ARG A 20 12.616 5.765 -8.050 1.00 0.00 C ATOM 280 CG ARG A 20 12.673 6.107 -6.534 1.00 0.00 C ATOM 281 CD ARG A 20 13.949 5.577 -5.933 1.00 0.00 C ATOM 282 NE ARG A 20 13.907 4.081 -6.087 1.00 0.00 N ATOM 283 CZ ARG A 20 14.991 3.467 -6.473 1.00 0.00 C ATOM 284 NH1 ARG A 20 16.110 3.913 -5.986 1.00 0.00 N ATOM 285 NH2 ARG A 20 14.924 2.471 -7.306 1.00 0.00 N ATOM 0 H ARG A 20 11.719 3.939 -9.498 1.00 0.00 H new ATOM 0 HA ARG A 20 10.542 5.398 -7.531 1.00 0.00 H new ATOM 0 HB2 ARG A 20 13.127 4.825 -8.256 1.00 0.00 H new ATOM 0 HB3 ARG A 20 13.113 6.534 -8.641 1.00 0.00 H new ATOM 0 HG2 ARG A 20 12.617 7.187 -6.394 1.00 0.00 H new ATOM 0 HG3 ARG A 20 11.813 5.674 -6.023 1.00 0.00 H new ATOM 0 HD2 ARG A 20 14.819 5.995 -6.440 1.00 0.00 H new ATOM 0 HD3 ARG A 20 14.028 5.856 -4.882 1.00 0.00 H new ATOM 0 HE ARG A 20 13.052 3.560 -5.894 1.00 0.00 H new ATOM 0 HH11 ARG A 20 16.106 4.702 -5.339 1.00 0.00 H new ATOM 0 HH12 ARG A 20 16.992 3.474 -6.250 1.00 0.00 H new ATOM 0 HH21 ARG A 20 14.019 2.164 -7.663 1.00 0.00 H new ATOM 0 HH22 ARG A 20 15.777 1.996 -7.603 1.00 0.00 H new ATOM 299 N ARG A 21 10.936 7.401 -10.064 1.00 0.00 N ATOM 300 CA ARG A 21 10.466 8.694 -10.662 1.00 0.00 C ATOM 301 C ARG A 21 8.996 8.589 -11.046 1.00 0.00 C ATOM 302 O ARG A 21 8.207 9.400 -10.625 1.00 0.00 O ATOM 303 CB ARG A 21 11.220 9.080 -11.986 1.00 0.00 C ATOM 304 CG ARG A 21 12.386 10.103 -11.865 1.00 0.00 C ATOM 305 CD ARG A 21 13.579 9.538 -11.075 1.00 0.00 C ATOM 306 NE ARG A 21 14.853 10.046 -11.709 1.00 0.00 N ATOM 307 CZ ARG A 21 15.970 10.254 -11.047 1.00 0.00 C ATOM 308 NH1 ARG A 21 16.075 9.770 -9.843 1.00 0.00 N ATOM 309 NH2 ARG A 21 16.958 10.919 -11.604 1.00 0.00 N ATOM 0 H ARG A 21 11.566 6.865 -10.661 1.00 0.00 H new ATOM 0 HA ARG A 21 10.655 9.447 -9.897 1.00 0.00 H new ATOM 0 HB2 ARG A 21 11.616 8.166 -12.428 1.00 0.00 H new ATOM 0 HB3 ARG A 21 10.489 9.482 -12.687 1.00 0.00 H new ATOM 0 HG2 ARG A 21 12.718 10.392 -12.862 1.00 0.00 H new ATOM 0 HG3 ARG A 21 12.024 11.007 -11.375 1.00 0.00 H new ATOM 0 HD2 ARG A 21 13.524 9.849 -10.032 1.00 0.00 H new ATOM 0 HD3 ARG A 21 13.559 8.448 -11.085 1.00 0.00 H new ATOM 0 HE ARG A 21 14.846 10.239 -12.711 1.00 0.00 H new ATOM 0 HH11 ARG A 21 15.302 9.244 -9.435 1.00 0.00 H new ATOM 0 HH12 ARG A 21 16.930 9.917 -9.307 1.00 0.00 H new ATOM 0 HH21 ARG A 21 16.860 11.277 -12.554 1.00 0.00 H new ATOM 0 HH22 ARG A 21 17.822 11.077 -11.086 1.00 0.00 H new ATOM 323 N VAL A 22 8.653 7.605 -11.823 1.00 0.00 N ATOM 324 CA VAL A 22 7.221 7.453 -12.261 1.00 0.00 C ATOM 325 C VAL A 22 6.232 7.472 -11.084 1.00 0.00 C ATOM 326 O VAL A 22 5.213 8.139 -11.072 1.00 0.00 O ATOM 327 CB VAL A 22 7.081 6.112 -13.053 1.00 0.00 C ATOM 328 CG1 VAL A 22 5.699 5.939 -13.634 1.00 0.00 C ATOM 329 CG2 VAL A 22 8.059 6.036 -14.198 1.00 0.00 C ATOM 0 H VAL A 22 9.293 6.895 -12.179 1.00 0.00 H new ATOM 0 HA VAL A 22 6.970 8.306 -12.892 1.00 0.00 H new ATOM 0 HB VAL A 22 7.283 5.324 -12.327 1.00 0.00 H new ATOM 0 HG11 VAL A 22 5.648 4.994 -14.175 1.00 0.00 H new ATOM 0 HG12 VAL A 22 4.964 5.937 -12.829 1.00 0.00 H new ATOM 0 HG13 VAL A 22 5.486 6.761 -14.318 1.00 0.00 H new ATOM 0 HG21 VAL A 22 7.931 5.090 -14.724 1.00 0.00 H new ATOM 0 HG22 VAL A 22 7.878 6.861 -14.887 1.00 0.00 H new ATOM 0 HG23 VAL A 22 9.076 6.102 -13.812 1.00 0.00 H new ATOM 339 N CYS A 23 6.591 6.718 -10.103 1.00 0.00 N ATOM 340 CA CYS A 23 5.743 6.611 -8.886 1.00 0.00 C ATOM 341 C CYS A 23 5.681 7.938 -8.167 1.00 0.00 C ATOM 342 O CYS A 23 4.685 8.326 -7.578 1.00 0.00 O ATOM 343 CB CYS A 23 6.338 5.521 -8.019 1.00 0.00 C ATOM 344 SG CYS A 23 5.568 5.303 -6.398 1.00 0.00 S ATOM 0 H CYS A 23 7.445 6.161 -10.084 1.00 0.00 H new ATOM 0 HA CYS A 23 4.715 6.354 -9.142 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.276 4.577 -8.560 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.397 5.736 -7.872 1.00 0.00 H new ATOM 349 N LYS A 24 6.787 8.615 -8.240 1.00 0.00 N ATOM 350 CA LYS A 24 6.832 9.942 -7.553 1.00 0.00 C ATOM 351 C LYS A 24 5.938 10.864 -8.371 1.00 0.00 C ATOM 352 O LYS A 24 5.177 11.640 -7.838 1.00 0.00 O ATOM 353 CB LYS A 24 8.278 10.460 -7.521 1.00 0.00 C ATOM 354 CG LYS A 24 8.330 11.833 -6.753 1.00 0.00 C ATOM 355 CD LYS A 24 9.801 12.201 -6.440 1.00 0.00 C ATOM 356 CE LYS A 24 9.853 13.487 -5.566 1.00 0.00 C ATOM 357 NZ LYS A 24 9.322 14.673 -6.300 1.00 0.00 N ATOM 0 H LYS A 24 7.637 8.327 -8.725 1.00 0.00 H new ATOM 0 HA LYS A 24 6.489 9.884 -6.520 1.00 0.00 H new ATOM 0 HB2 LYS A 24 8.925 9.733 -7.030 1.00 0.00 H new ATOM 0 HB3 LYS A 24 8.653 10.586 -8.537 1.00 0.00 H new ATOM 0 HG2 LYS A 24 7.870 12.616 -7.356 1.00 0.00 H new ATOM 0 HG3 LYS A 24 7.757 11.765 -5.828 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.288 11.377 -5.918 1.00 0.00 H new ATOM 0 HD3 LYS A 24 10.350 12.360 -7.368 1.00 0.00 H new ATOM 0 HE2 LYS A 24 9.273 13.332 -4.656 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.882 13.678 -5.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 9.465 15.529 -5.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 9.824 14.775 -7.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 8.306 14.543 -6.480 1.00 0.00 H new ATOM 371 N GLU A 25 6.075 10.753 -9.659 1.00 0.00 N ATOM 372 CA GLU A 25 5.302 11.541 -10.636 1.00 0.00 C ATOM 373 C GLU A 25 3.823 11.408 -10.271 1.00 0.00 C ATOM 374 O GLU A 25 3.151 12.376 -9.979 1.00 0.00 O ATOM 375 CB GLU A 25 5.675 10.944 -11.999 1.00 0.00 C ATOM 376 CG GLU A 25 6.605 11.863 -12.786 1.00 0.00 C ATOM 377 CD GLU A 25 5.814 13.028 -13.375 1.00 0.00 C ATOM 378 OE1 GLU A 25 5.352 13.824 -12.575 1.00 0.00 O ATOM 379 OE2 GLU A 25 5.714 13.044 -14.588 1.00 0.00 O ATOM 0 H GLU A 25 6.734 10.106 -10.091 1.00 0.00 H new ATOM 0 HA GLU A 25 5.513 12.610 -10.650 1.00 0.00 H new ATOM 0 HB2 GLU A 25 6.158 9.978 -11.853 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.769 10.763 -12.577 1.00 0.00 H new ATOM 0 HG2 GLU A 25 7.393 12.241 -12.134 1.00 0.00 H new ATOM 0 HG3 GLU A 25 7.092 11.303 -13.584 1.00 0.00 H new ATOM 386 N GLU A 26 3.361 10.180 -10.295 1.00 0.00 N ATOM 387 CA GLU A 26 1.932 9.854 -9.964 1.00 0.00 C ATOM 388 C GLU A 26 1.607 10.571 -8.633 1.00 0.00 C ATOM 389 O GLU A 26 0.502 11.011 -8.381 1.00 0.00 O ATOM 390 CB GLU A 26 1.836 8.322 -9.852 1.00 0.00 C ATOM 391 CG GLU A 26 0.641 7.735 -10.635 1.00 0.00 C ATOM 392 CD GLU A 26 -0.727 8.181 -10.100 1.00 0.00 C ATOM 393 OE1 GLU A 26 -0.848 8.197 -8.894 1.00 0.00 O ATOM 394 OE2 GLU A 26 -1.577 8.468 -10.922 1.00 0.00 O ATOM 0 H GLU A 26 3.929 9.368 -10.536 1.00 0.00 H new ATOM 0 HA GLU A 26 1.216 10.186 -10.716 1.00 0.00 H new ATOM 0 HB2 GLU A 26 2.760 7.877 -10.222 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.747 8.045 -8.802 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.725 8.028 -11.682 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.696 6.647 -10.603 1.00 0.00 H new ATOM 401 N GLY A 27 2.605 10.646 -7.792 1.00 0.00 N ATOM 402 CA GLY A 27 2.444 11.321 -6.468 1.00 0.00 C ATOM 403 C GLY A 27 2.471 10.386 -5.281 1.00 0.00 C ATOM 404 O GLY A 27 1.825 10.651 -4.286 1.00 0.00 O ATOM 0 H GLY A 27 3.535 10.265 -7.967 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.238 12.059 -6.352 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.500 11.865 -6.464 1.00 0.00 H new ATOM 408 N ARG A 28 3.209 9.314 -5.387 1.00 0.00 N ATOM 409 CA ARG A 28 3.314 8.332 -4.263 1.00 0.00 C ATOM 410 C ARG A 28 4.620 8.545 -3.469 1.00 0.00 C ATOM 411 O ARG A 28 5.201 9.616 -3.501 1.00 0.00 O ATOM 412 CB ARG A 28 3.251 6.908 -4.868 1.00 0.00 C ATOM 413 CG ARG A 28 1.773 6.438 -4.923 1.00 0.00 C ATOM 414 CD ARG A 28 1.195 6.698 -6.349 1.00 0.00 C ATOM 415 NE ARG A 28 -0.160 7.350 -6.328 1.00 0.00 N ATOM 416 CZ ARG A 28 -0.791 7.713 -5.249 1.00 0.00 C ATOM 417 NH1 ARG A 28 -1.225 6.814 -4.405 1.00 0.00 N ATOM 418 NH2 ARG A 28 -0.968 8.985 -5.055 1.00 0.00 N ATOM 0 H ARG A 28 3.752 9.072 -6.216 1.00 0.00 H new ATOM 0 HA ARG A 28 2.492 8.472 -3.561 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.682 6.907 -5.869 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.842 6.218 -4.265 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.709 5.377 -4.681 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.183 6.971 -4.177 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.887 7.331 -6.905 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.128 5.751 -6.885 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.617 7.520 -7.224 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.070 5.823 -4.591 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.719 7.103 -3.561 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.617 9.658 -5.736 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.458 9.310 -4.222 1.00 0.00 H new ATOM 432 N SER A 29 5.054 7.523 -2.777 1.00 0.00 N ATOM 433 CA SER A 29 6.301 7.626 -1.972 1.00 0.00 C ATOM 434 C SER A 29 7.452 7.341 -2.922 1.00 0.00 C ATOM 435 O SER A 29 8.425 8.073 -2.976 1.00 0.00 O ATOM 436 CB SER A 29 6.263 6.583 -0.852 1.00 0.00 C ATOM 437 OG SER A 29 4.981 6.771 -0.264 1.00 0.00 O ATOM 0 H SER A 29 4.591 6.615 -2.737 1.00 0.00 H new ATOM 0 HA SER A 29 6.412 8.610 -1.516 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.381 5.572 -1.241 1.00 0.00 H new ATOM 0 HB3 SER A 29 7.063 6.742 -0.129 1.00 0.00 H new ATOM 0 HG SER A 29 4.863 6.136 0.473 1.00 0.00 H new ATOM 443 N SER A 30 7.321 6.275 -3.671 1.00 0.00 N ATOM 444 CA SER A 30 8.391 5.905 -4.645 1.00 0.00 C ATOM 445 C SER A 30 8.091 4.570 -5.303 1.00 0.00 C ATOM 446 O SER A 30 7.211 3.845 -4.905 1.00 0.00 O ATOM 447 CB SER A 30 9.785 5.813 -3.940 1.00 0.00 C ATOM 448 OG SER A 30 9.623 5.018 -2.765 1.00 0.00 O ATOM 0 H SER A 30 6.519 5.645 -3.650 1.00 0.00 H new ATOM 0 HA SER A 30 8.417 6.687 -5.404 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.522 5.365 -4.606 1.00 0.00 H new ATOM 0 HB3 SER A 30 10.150 6.807 -3.682 1.00 0.00 H new ATOM 0 HG SER A 30 10.111 4.175 -2.871 1.00 0.00 H new ATOM 454 N GLY A 31 8.869 4.271 -6.295 1.00 0.00 N ATOM 455 CA GLY A 31 8.725 3.009 -7.065 1.00 0.00 C ATOM 456 C GLY A 31 9.770 2.054 -6.517 1.00 0.00 C ATOM 457 O GLY A 31 10.935 2.386 -6.350 1.00 0.00 O ATOM 0 H GLY A 31 9.628 4.871 -6.618 1.00 0.00 H new ATOM 0 HA2 GLY A 31 7.723 2.596 -6.951 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.878 3.184 -8.130 1.00 0.00 H new ATOM 461 N HIS A 32 9.275 0.879 -6.261 1.00 0.00 N ATOM 462 CA HIS A 32 10.048 -0.269 -5.704 1.00 0.00 C ATOM 463 C HIS A 32 9.840 -1.446 -6.618 1.00 0.00 C ATOM 464 O HIS A 32 8.917 -2.217 -6.428 1.00 0.00 O ATOM 465 CB HIS A 32 9.532 -0.577 -4.261 1.00 0.00 C ATOM 466 CG HIS A 32 9.923 0.587 -3.310 1.00 0.00 C ATOM 467 ND1 HIS A 32 9.419 0.847 -2.130 1.00 0.00 N ATOM 468 CD2 HIS A 32 10.883 1.591 -3.498 1.00 0.00 C ATOM 469 CE1 HIS A 32 9.968 1.892 -1.591 1.00 0.00 C ATOM 470 NE2 HIS A 32 10.849 2.337 -2.425 1.00 0.00 N ATOM 0 H HIS A 32 8.294 0.653 -6.428 1.00 0.00 H new ATOM 0 HA HIS A 32 11.112 -0.043 -5.642 1.00 0.00 H new ATOM 0 HB2 HIS A 32 8.450 -0.705 -4.270 1.00 0.00 H new ATOM 0 HB3 HIS A 32 9.960 -1.513 -3.902 1.00 0.00 H new ATOM 0 HD1 HIS A 32 8.684 0.295 -1.688 1.00 0.00 H new ATOM 0 HD2 HIS A 32 11.523 1.722 -4.358 1.00 0.00 H new ATOM 0 HE1 HIS A 32 9.732 2.312 -0.624 1.00 0.00 H new ATOM 479 N CYS A 33 10.702 -1.535 -7.602 1.00 0.00 N ATOM 480 CA CYS A 33 10.522 -2.680 -8.520 1.00 0.00 C ATOM 481 C CYS A 33 10.646 -3.957 -7.706 1.00 0.00 C ATOM 482 O CYS A 33 11.266 -3.983 -6.654 1.00 0.00 O ATOM 483 CB CYS A 33 11.587 -2.647 -9.627 1.00 0.00 C ATOM 484 SG CYS A 33 11.324 -1.367 -10.881 1.00 0.00 S ATOM 0 H CYS A 33 11.477 -0.901 -7.796 1.00 0.00 H new ATOM 0 HA CYS A 33 9.543 -2.631 -8.996 1.00 0.00 H new ATOM 0 HB2 CYS A 33 12.564 -2.495 -9.169 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.613 -3.620 -10.118 1.00 0.00 H new ATOM 489 N SER A 34 10.054 -4.974 -8.263 1.00 0.00 N ATOM 490 CA SER A 34 10.071 -6.307 -7.589 1.00 0.00 C ATOM 491 C SER A 34 11.109 -7.188 -8.261 1.00 0.00 C ATOM 492 O SER A 34 11.347 -7.021 -9.442 1.00 0.00 O ATOM 493 CB SER A 34 8.654 -6.983 -7.699 1.00 0.00 C ATOM 494 OG SER A 34 8.853 -8.369 -7.413 1.00 0.00 O ATOM 0 H SER A 34 9.559 -4.944 -9.154 1.00 0.00 H new ATOM 0 HA SER A 34 10.320 -6.179 -6.536 1.00 0.00 H new ATOM 0 HB2 SER A 34 7.953 -6.536 -6.994 1.00 0.00 H new ATOM 0 HB3 SER A 34 8.234 -6.847 -8.695 1.00 0.00 H new ATOM 0 HG SER A 34 8.200 -8.903 -7.912 1.00 0.00 H new ATOM 500 N PRO A 35 11.682 -8.106 -7.516 1.00 0.00 N ATOM 501 CA PRO A 35 12.517 -9.172 -8.107 1.00 0.00 C ATOM 502 C PRO A 35 11.781 -9.809 -9.290 1.00 0.00 C ATOM 503 O PRO A 35 12.419 -10.272 -10.215 1.00 0.00 O ATOM 504 CB PRO A 35 12.803 -10.171 -6.968 1.00 0.00 C ATOM 505 CG PRO A 35 12.288 -9.509 -5.650 1.00 0.00 C ATOM 506 CD PRO A 35 11.558 -8.198 -6.036 1.00 0.00 C ATOM 0 HA PRO A 35 13.459 -8.797 -8.508 1.00 0.00 H new ATOM 0 HB2 PRO A 35 12.296 -11.119 -7.148 1.00 0.00 H new ATOM 0 HB3 PRO A 35 13.869 -10.387 -6.901 1.00 0.00 H new ATOM 0 HG2 PRO A 35 11.612 -10.182 -5.123 1.00 0.00 H new ATOM 0 HG3 PRO A 35 13.119 -9.300 -4.977 1.00 0.00 H new ATOM 0 HD2 PRO A 35 10.512 -8.224 -5.729 1.00 0.00 H new ATOM 0 HD3 PRO A 35 12.012 -7.336 -5.548 1.00 0.00 H new ATOM 514 N SER A 36 10.471 -9.822 -9.284 1.00 0.00 N ATOM 515 CA SER A 36 9.771 -10.454 -10.442 1.00 0.00 C ATOM 516 C SER A 36 9.663 -9.491 -11.643 1.00 0.00 C ATOM 517 O SER A 36 8.678 -9.473 -12.362 1.00 0.00 O ATOM 518 CB SER A 36 8.380 -10.882 -9.980 1.00 0.00 C ATOM 519 OG SER A 36 8.627 -11.597 -8.771 1.00 0.00 O ATOM 0 H SER A 36 9.873 -9.436 -8.553 1.00 0.00 H new ATOM 0 HA SER A 36 10.347 -11.316 -10.779 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.733 -10.022 -9.811 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.888 -11.510 -10.723 1.00 0.00 H new ATOM 0 HG SER A 36 7.777 -11.912 -8.398 1.00 0.00 H new ATOM 525 N LEU A 37 10.710 -8.725 -11.810 1.00 0.00 N ATOM 526 CA LEU A 37 10.848 -7.715 -12.906 1.00 0.00 C ATOM 527 C LEU A 37 9.656 -6.792 -13.083 1.00 0.00 C ATOM 528 O LEU A 37 9.141 -6.662 -14.178 1.00 0.00 O ATOM 529 CB LEU A 37 11.075 -8.443 -14.242 1.00 0.00 C ATOM 530 CG LEU A 37 11.916 -9.707 -14.032 1.00 0.00 C ATOM 531 CD1 LEU A 37 12.166 -10.307 -15.389 1.00 0.00 C ATOM 532 CD2 LEU A 37 13.220 -9.330 -13.371 1.00 0.00 C ATOM 0 H LEU A 37 11.522 -8.762 -11.194 1.00 0.00 H new ATOM 0 HA LEU A 37 11.692 -7.091 -12.614 1.00 0.00 H new ATOM 0 HB2 LEU A 37 10.115 -8.708 -14.686 1.00 0.00 H new ATOM 0 HB3 LEU A 37 11.578 -7.778 -14.944 1.00 0.00 H new ATOM 0 HG LEU A 37 11.404 -10.426 -13.392 1.00 0.00 H new ATOM 0 HD11 LEU A 37 12.764 -11.212 -15.282 1.00 0.00 H new ATOM 0 HD12 LEU A 37 11.214 -10.554 -15.858 1.00 0.00 H new ATOM 0 HD13 LEU A 37 12.702 -9.590 -16.011 1.00 0.00 H new ATOM 0 HD21 LEU A 37 13.823 -10.225 -13.219 1.00 0.00 H new ATOM 0 HD22 LEU A 37 13.762 -8.631 -14.008 1.00 0.00 H new ATOM 0 HD23 LEU A 37 13.018 -8.861 -12.408 1.00 0.00 H new ATOM 544 N LYS A 38 9.240 -6.153 -12.026 1.00 0.00 N ATOM 545 CA LYS A 38 8.058 -5.254 -12.198 1.00 0.00 C ATOM 546 C LYS A 38 8.174 -3.914 -11.457 1.00 0.00 C ATOM 547 O LYS A 38 8.953 -3.821 -10.534 1.00 0.00 O ATOM 548 CB LYS A 38 6.966 -6.202 -11.788 1.00 0.00 C ATOM 549 CG LYS A 38 5.516 -5.634 -11.867 1.00 0.00 C ATOM 550 CD LYS A 38 4.526 -6.841 -12.062 1.00 0.00 C ATOM 551 CE LYS A 38 4.530 -7.760 -10.837 1.00 0.00 C ATOM 552 NZ LYS A 38 3.729 -9.008 -11.093 1.00 0.00 N ATOM 0 H LYS A 38 9.642 -6.206 -11.090 1.00 0.00 H new ATOM 0 HA LYS A 38 7.898 -4.842 -13.195 1.00 0.00 H new ATOM 0 HB2 LYS A 38 7.024 -7.089 -12.418 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.155 -6.525 -10.764 1.00 0.00 H new ATOM 0 HG2 LYS A 38 5.272 -5.086 -10.957 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.427 -4.932 -12.696 1.00 0.00 H new ATOM 0 HD2 LYS A 38 3.518 -6.464 -12.235 1.00 0.00 H new ATOM 0 HD3 LYS A 38 4.810 -7.409 -12.948 1.00 0.00 H new ATOM 0 HE2 LYS A 38 5.556 -8.028 -10.583 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.118 -7.229 -9.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 3.748 -9.613 -10.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 2.745 -8.750 -11.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 4.139 -9.525 -11.897 1.00 0.00 H new ATOM 566 N CYS A 39 7.380 -2.971 -11.902 1.00 0.00 N ATOM 567 CA CYS A 39 7.331 -1.554 -11.340 1.00 0.00 C ATOM 568 C CYS A 39 6.207 -1.205 -10.333 1.00 0.00 C ATOM 569 O CYS A 39 5.114 -0.814 -10.725 1.00 0.00 O ATOM 570 CB CYS A 39 7.202 -0.517 -12.507 1.00 0.00 C ATOM 571 SG CYS A 39 7.347 1.244 -12.083 1.00 0.00 S ATOM 0 H CYS A 39 6.726 -3.121 -12.670 1.00 0.00 H new ATOM 0 HA CYS A 39 8.266 -1.504 -10.782 1.00 0.00 H new ATOM 0 HB2 CYS A 39 7.966 -0.749 -13.249 1.00 0.00 H new ATOM 0 HB3 CYS A 39 6.235 -0.669 -12.987 1.00 0.00 H new ATOM 576 N TRP A 40 6.464 -1.352 -9.070 1.00 0.00 N ATOM 577 CA TRP A 40 5.447 -1.040 -8.060 1.00 0.00 C ATOM 578 C TRP A 40 5.636 0.334 -7.520 1.00 0.00 C ATOM 579 O TRP A 40 6.744 0.815 -7.495 1.00 0.00 O ATOM 580 CB TRP A 40 5.600 -1.954 -6.949 1.00 0.00 C ATOM 581 CG TRP A 40 5.223 -3.360 -7.360 1.00 0.00 C ATOM 582 CD1 TRP A 40 5.989 -4.319 -7.947 1.00 0.00 C ATOM 583 CD2 TRP A 40 3.983 -3.850 -7.194 1.00 0.00 C ATOM 584 NE1 TRP A 40 5.164 -5.325 -8.092 1.00 0.00 N ATOM 585 CE2 TRP A 40 3.922 -5.157 -7.667 1.00 0.00 C ATOM 586 CE3 TRP A 40 2.878 -3.212 -6.641 1.00 0.00 C ATOM 587 CZ2 TRP A 40 2.699 -5.821 -7.591 1.00 0.00 C ATOM 588 CZ3 TRP A 40 1.665 -3.877 -6.566 1.00 0.00 C ATOM 589 CH2 TRP A 40 1.584 -5.185 -7.038 1.00 0.00 C ATOM 0 H TRP A 40 7.354 -1.681 -8.696 1.00 0.00 H new ATOM 0 HA TRP A 40 4.466 -1.123 -8.528 1.00 0.00 H new ATOM 0 HB2 TRP A 40 6.631 -1.937 -6.596 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.973 -1.632 -6.117 1.00 0.00 H new ATOM 0 HD1 TRP A 40 7.031 -4.263 -8.227 1.00 0.00 H new ATOM 0 HE1 TRP A 40 5.466 -6.202 -8.515 1.00 0.00 H new ATOM 0 HE3 TRP A 40 2.965 -2.201 -6.271 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.612 -6.832 -7.961 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.797 -3.389 -6.148 1.00 0.00 H new ATOM 0 HH2 TRP A 40 0.645 -5.716 -6.976 1.00 0.00 H new ATOM 600 N CYS A 41 4.568 0.902 -7.077 1.00 0.00 N ATOM 601 CA CYS A 41 4.586 2.253 -6.513 1.00 0.00 C ATOM 602 C CYS A 41 4.186 1.994 -5.077 1.00 0.00 C ATOM 603 O CYS A 41 3.248 1.267 -4.802 1.00 0.00 O ATOM 604 CB CYS A 41 3.565 3.116 -7.212 1.00 0.00 C ATOM 605 SG CYS A 41 3.659 4.893 -6.910 1.00 0.00 S ATOM 0 H CYS A 41 3.647 0.463 -7.085 1.00 0.00 H new ATOM 0 HA CYS A 41 5.538 2.774 -6.613 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.656 2.948 -8.285 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.573 2.773 -6.919 1.00 0.00 H new ATOM 610 N GLU A 42 4.918 2.627 -4.222 1.00 0.00 N ATOM 611 CA GLU A 42 4.697 2.501 -2.775 1.00 0.00 C ATOM 612 C GLU A 42 3.936 3.760 -2.421 1.00 0.00 C ATOM 613 O GLU A 42 4.378 4.853 -2.716 1.00 0.00 O ATOM 614 CB GLU A 42 6.095 2.402 -2.116 1.00 0.00 C ATOM 615 CG GLU A 42 5.950 2.181 -0.591 1.00 0.00 C ATOM 616 CD GLU A 42 7.347 2.070 -0.013 1.00 0.00 C ATOM 617 OE1 GLU A 42 7.865 0.970 -0.098 1.00 0.00 O ATOM 618 OE2 GLU A 42 7.859 3.069 0.455 1.00 0.00 O ATOM 0 H GLU A 42 5.686 3.247 -4.479 1.00 0.00 H new ATOM 0 HA GLU A 42 4.135 1.628 -2.442 1.00 0.00 H new ATOM 0 HB2 GLU A 42 6.657 1.579 -2.559 1.00 0.00 H new ATOM 0 HB3 GLU A 42 6.661 3.314 -2.307 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.410 3.010 -0.133 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.378 1.276 -0.387 1.00 0.00 H new ATOM 625 N GLY A 43 2.814 3.580 -1.786 1.00 0.00 N ATOM 626 CA GLY A 43 1.975 4.761 -1.398 1.00 0.00 C ATOM 627 C GLY A 43 0.469 4.465 -1.434 1.00 0.00 C ATOM 628 O GLY A 43 -0.314 5.288 -1.003 1.00 0.00 O ATOM 0 H GLY A 43 2.437 2.672 -1.516 1.00 0.00 H new ATOM 0 HA2 GLY A 43 2.252 5.083 -0.394 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.193 5.591 -2.070 1.00 0.00 H new ATOM 632 N CYS A 44 0.114 3.315 -1.948 1.00 0.00 N ATOM 633 CA CYS A 44 -1.326 2.918 -2.027 1.00 0.00 C ATOM 634 C CYS A 44 -1.520 1.689 -1.087 1.00 0.00 C ATOM 635 O CYS A 44 -2.447 1.761 -0.301 1.00 0.00 O ATOM 636 CB CYS A 44 -1.713 2.499 -3.458 1.00 0.00 C ATOM 637 SG CYS A 44 -1.427 3.590 -4.876 1.00 0.00 S ATOM 638 OXT CYS A 44 -0.743 0.744 -1.202 1.00 0.00 O ATOM 0 H CYS A 44 0.767 2.626 -2.321 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.950 3.763 -1.736 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.190 1.565 -3.667 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.779 2.271 -3.444 1.00 0.00 H new TER 643 CYS A 44