USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 378 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 63 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 72 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 2.1: A 48 MET CE :methyl 145:sc= -0.26 (180deg=-0.878) USER MOD Set 2.2: A 55 TYR OH : rot 180:sc= -0.167 USER MOD Set 3.1: A 46 TYR OH : rot 80:sc= 0.267 USER MOD Set 3.2: A 58 CYS SG : rot 180:sc= 0.113 USER MOD Set 4.1: A 38 CYS SG : rot 180:sc= 0 USER MOD Set 4.2: A 43 THR OG1 : rot -130:sc= 0 USER MOD Single : A 25 THR OG1 : rot 6:sc= 0.338 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 TYR OH : rot 30:sc= 0.713 USER MOD Single : A 50 ASN : amide:sc=-0.000646 K(o=-0.00065,f=-1.7!) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl -122:sc= -0.0298 (180deg=-0.152) USER MOD ----------------------------------------------------------------- ATOM 59 N GLU A 23 3.818 -6.995 6.897 1.00 0.00 N ATOM 60 CA GLU A 23 3.954 -6.317 8.205 1.00 0.00 C ATOM 61 C GLU A 23 2.726 -6.457 9.121 1.00 0.00 C ATOM 62 O GLU A 23 2.858 -6.468 10.347 1.00 0.00 O ATOM 63 CB GLU A 23 4.329 -4.841 8.008 1.00 0.00 C ATOM 64 CG GLU A 23 3.394 -4.001 7.120 1.00 0.00 C ATOM 65 CD GLU A 23 3.770 -2.501 7.149 1.00 0.00 C ATOM 66 OE1 GLU A 23 4.979 -2.159 7.178 1.00 0.00 O ATOM 67 OE2 GLU A 23 2.855 -1.644 7.128 1.00 0.00 O ATOM 0 HA GLU A 23 4.761 -6.832 8.726 1.00 0.00 H new ATOM 0 HB2 GLU A 23 4.380 -4.369 8.989 1.00 0.00 H new ATOM 0 HB3 GLU A 23 5.331 -4.799 7.582 1.00 0.00 H new ATOM 0 HG2 GLU A 23 3.440 -4.368 6.095 1.00 0.00 H new ATOM 0 HG3 GLU A 23 2.365 -4.124 7.457 1.00 0.00 H new ATOM 74 N CYS A 24 1.546 -6.611 8.521 1.00 0.00 N ATOM 75 CA CYS A 24 0.256 -6.815 9.186 1.00 0.00 C ATOM 76 C CYS A 24 -0.384 -8.145 8.745 1.00 0.00 C ATOM 77 O CYS A 24 -0.321 -9.144 9.463 1.00 0.00 O ATOM 78 CB CYS A 24 -0.639 -5.589 8.932 1.00 0.00 C ATOM 79 SG CYS A 24 0.071 -4.000 9.450 1.00 0.00 S ATOM 0 H CYS A 24 1.458 -6.596 7.505 1.00 0.00 H new ATOM 0 HA CYS A 24 0.395 -6.901 10.264 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.866 -5.538 7.867 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.585 -5.734 9.453 1.00 0.00 H new ATOM 84 N THR A 25 -0.995 -8.166 7.557 1.00 0.00 N ATOM 85 CA THR A 25 -1.564 -9.331 6.847 1.00 0.00 C ATOM 86 C THR A 25 -1.607 -9.014 5.343 1.00 0.00 C ATOM 87 O THR A 25 -1.756 -7.846 4.974 1.00 0.00 O ATOM 88 CB THR A 25 -2.994 -9.621 7.360 1.00 0.00 C ATOM 89 OG1 THR A 25 -2.972 -9.976 8.727 1.00 0.00 O ATOM 90 CG2 THR A 25 -3.704 -10.778 6.654 1.00 0.00 C ATOM 0 H THR A 25 -1.118 -7.307 7.020 1.00 0.00 H new ATOM 0 HA THR A 25 -0.946 -10.210 7.028 1.00 0.00 H new ATOM 0 HB THR A 25 -3.532 -8.694 7.163 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.062 -9.877 9.076 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.699 -10.908 7.079 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.790 -10.557 5.590 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.129 -11.694 6.789 1.00 0.00 H new ATOM 98 N VAL A 26 -1.522 -10.024 4.469 1.00 0.00 N ATOM 99 CA VAL A 26 -1.752 -9.913 3.012 1.00 0.00 C ATOM 100 C VAL A 26 -2.732 -10.985 2.498 1.00 0.00 C ATOM 101 O VAL A 26 -2.859 -12.041 3.128 1.00 0.00 O ATOM 102 CB VAL A 26 -0.430 -9.968 2.211 1.00 0.00 C ATOM 103 CG1 VAL A 26 0.441 -8.736 2.482 1.00 0.00 C ATOM 104 CG2 VAL A 26 0.395 -11.235 2.456 1.00 0.00 C ATOM 0 H VAL A 26 -1.284 -10.973 4.759 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.206 -8.935 2.850 1.00 0.00 H new ATOM 0 HB VAL A 26 -0.738 -9.983 1.166 1.00 0.00 H new ATOM 0 HG11 VAL A 26 1.362 -8.807 1.903 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.101 -7.836 2.192 1.00 0.00 H new ATOM 0 HG13 VAL A 26 0.682 -8.688 3.544 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.306 -11.197 1.858 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.656 -11.300 3.512 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -0.189 -12.110 2.172 1.00 0.00 H new ATOM 114 N PRO A 27 -3.410 -10.763 1.352 1.00 0.00 N ATOM 115 CA PRO A 27 -4.235 -11.781 0.697 1.00 0.00 C ATOM 116 C PRO A 27 -3.402 -12.977 0.204 1.00 0.00 C ATOM 117 O PRO A 27 -2.221 -12.843 -0.134 1.00 0.00 O ATOM 118 CB PRO A 27 -4.936 -11.059 -0.461 1.00 0.00 C ATOM 119 CG PRO A 27 -4.024 -9.870 -0.766 1.00 0.00 C ATOM 120 CD PRO A 27 -3.482 -9.509 0.613 1.00 0.00 C ATOM 0 HA PRO A 27 -4.954 -12.212 1.394 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -5.046 -11.710 -1.328 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -5.937 -10.732 -0.179 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -3.226 -10.138 -1.459 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -4.573 -9.043 -1.216 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -2.500 -9.043 0.537 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -4.135 -8.796 1.116 1.00 0.00 H new ATOM 128 N ILE A 28 -4.030 -14.156 0.132 1.00 0.00 N ATOM 129 CA ILE A 28 -3.399 -15.387 -0.379 1.00 0.00 C ATOM 130 C ILE A 28 -3.078 -15.290 -1.881 1.00 0.00 C ATOM 131 O ILE A 28 -3.763 -14.601 -2.641 1.00 0.00 O ATOM 132 CB ILE A 28 -4.253 -16.639 -0.062 1.00 0.00 C ATOM 133 CG1 ILE A 28 -5.678 -16.574 -0.663 1.00 0.00 C ATOM 134 CG2 ILE A 28 -4.288 -16.857 1.462 1.00 0.00 C ATOM 135 CD1 ILE A 28 -6.451 -17.895 -0.554 1.00 0.00 C ATOM 0 H ILE A 28 -4.997 -14.288 0.428 1.00 0.00 H new ATOM 0 HA ILE A 28 -2.449 -15.497 0.144 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.780 -17.496 -0.541 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -6.241 -15.790 -0.157 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -5.608 -16.289 -1.713 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -4.888 -17.738 1.690 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -3.273 -17.004 1.832 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -4.727 -15.984 1.944 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -7.440 -17.775 -0.995 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -5.910 -18.678 -1.085 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -6.553 -18.171 0.495 1.00 0.00 H new ATOM 147 N GLY A 29 -2.024 -15.987 -2.316 1.00 0.00 N ATOM 148 CA GLY A 29 -1.565 -16.042 -3.712 1.00 0.00 C ATOM 149 C GLY A 29 -0.938 -14.752 -4.272 1.00 0.00 C ATOM 150 O GLY A 29 -0.494 -14.749 -5.424 1.00 0.00 O ATOM 0 H GLY A 29 -1.447 -16.547 -1.688 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.834 -16.845 -3.801 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.413 -16.312 -4.341 1.00 0.00 H new ATOM 154 N TRP A 30 -0.895 -13.658 -3.501 1.00 0.00 N ATOM 155 CA TRP A 30 -0.296 -12.377 -3.894 1.00 0.00 C ATOM 156 C TRP A 30 1.249 -12.405 -3.863 1.00 0.00 C ATOM 157 O TRP A 30 1.857 -13.373 -3.394 1.00 0.00 O ATOM 158 CB TRP A 30 -0.881 -11.269 -2.998 1.00 0.00 C ATOM 159 CG TRP A 30 -1.228 -10.006 -3.723 1.00 0.00 C ATOM 160 CD1 TRP A 30 -2.356 -9.816 -4.443 1.00 0.00 C ATOM 161 CD2 TRP A 30 -0.474 -8.761 -3.826 1.00 0.00 C ATOM 162 NE1 TRP A 30 -2.341 -8.553 -5.005 1.00 0.00 N ATOM 163 CE2 TRP A 30 -1.192 -7.867 -4.675 1.00 0.00 C ATOM 164 CE3 TRP A 30 0.741 -8.295 -3.282 1.00 0.00 C ATOM 165 CZ2 TRP A 30 -0.713 -6.590 -5.000 1.00 0.00 C ATOM 166 CZ3 TRP A 30 1.233 -7.015 -3.607 1.00 0.00 C ATOM 167 CH2 TRP A 30 0.513 -6.164 -4.462 1.00 0.00 C ATOM 0 H TRP A 30 -1.287 -13.640 -2.560 1.00 0.00 H new ATOM 0 HA TRP A 30 -0.549 -12.172 -4.934 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -1.777 -11.650 -2.508 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -0.162 -11.037 -2.212 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -3.148 -10.540 -4.561 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -3.087 -8.176 -5.590 1.00 0.00 H new ATOM 0 HE3 TRP A 30 1.301 -8.927 -2.608 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -1.278 -5.943 -5.654 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 2.175 -6.684 -3.194 1.00 0.00 H new ATOM 0 HH2 TRP A 30 0.901 -5.186 -4.705 1.00 0.00 H new ATOM 178 N SER A 31 1.890 -11.332 -4.343 1.00 0.00 N ATOM 179 CA SER A 31 3.354 -11.202 -4.473 1.00 0.00 C ATOM 180 C SER A 31 3.840 -9.851 -3.932 1.00 0.00 C ATOM 181 O SER A 31 3.833 -8.842 -4.640 1.00 0.00 O ATOM 182 CB SER A 31 3.789 -11.384 -5.936 1.00 0.00 C ATOM 183 OG SER A 31 3.433 -12.667 -6.437 1.00 0.00 O ATOM 0 H SER A 31 1.392 -10.502 -4.663 1.00 0.00 H new ATOM 0 HA SER A 31 3.813 -11.990 -3.876 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.327 -10.612 -6.551 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.868 -11.250 -6.014 1.00 0.00 H new ATOM 0 HG SER A 31 3.724 -12.746 -7.370 1.00 0.00 H new ATOM 189 N GLU A 32 4.223 -9.811 -2.654 1.00 0.00 N ATOM 190 CA GLU A 32 4.675 -8.595 -1.966 1.00 0.00 C ATOM 191 C GLU A 32 5.978 -7.995 -2.561 1.00 0.00 C ATOM 192 O GLU A 32 6.838 -8.740 -3.048 1.00 0.00 O ATOM 193 CB GLU A 32 4.804 -8.842 -0.448 1.00 0.00 C ATOM 194 CG GLU A 32 5.795 -9.929 0.007 1.00 0.00 C ATOM 195 CD GLU A 32 5.152 -11.329 0.084 1.00 0.00 C ATOM 196 OE1 GLU A 32 4.938 -11.964 -0.976 1.00 0.00 O ATOM 197 OE2 GLU A 32 4.866 -11.801 1.210 1.00 0.00 O ATOM 0 H GLU A 32 4.229 -10.637 -2.055 1.00 0.00 H new ATOM 0 HA GLU A 32 3.905 -7.841 -2.131 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.093 -7.903 0.024 1.00 0.00 H new ATOM 0 HB3 GLU A 32 3.818 -9.102 -0.063 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.637 -9.959 -0.684 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.195 -9.663 0.986 1.00 0.00 H new ATOM 204 N PRO A 33 6.163 -6.657 -2.518 1.00 0.00 N ATOM 205 CA PRO A 33 7.333 -5.970 -3.071 1.00 0.00 C ATOM 206 C PRO A 33 8.554 -6.090 -2.139 1.00 0.00 C ATOM 207 O PRO A 33 8.958 -5.137 -1.471 1.00 0.00 O ATOM 208 CB PRO A 33 6.867 -4.524 -3.295 1.00 0.00 C ATOM 209 CG PRO A 33 5.876 -4.307 -2.155 1.00 0.00 C ATOM 210 CD PRO A 33 5.193 -5.669 -2.056 1.00 0.00 C ATOM 0 HA PRO A 33 7.679 -6.411 -4.006 1.00 0.00 H new ATOM 0 HB2 PRO A 33 7.698 -3.820 -3.248 1.00 0.00 H new ATOM 0 HB3 PRO A 33 6.396 -4.397 -4.270 1.00 0.00 H new ATOM 0 HG2 PRO A 33 6.377 -4.035 -1.226 1.00 0.00 H new ATOM 0 HG3 PRO A 33 5.166 -3.511 -2.379 1.00 0.00 H new ATOM 0 HD2 PRO A 33 4.888 -5.876 -1.030 1.00 0.00 H new ATOM 0 HD3 PRO A 33 4.291 -5.696 -2.668 1.00 0.00 H new ATOM 218 N VAL A 34 9.177 -7.271 -2.115 1.00 0.00 N ATOM 219 CA VAL A 34 10.313 -7.634 -1.240 1.00 0.00 C ATOM 220 C VAL A 34 11.551 -6.740 -1.441 1.00 0.00 C ATOM 221 O VAL A 34 12.343 -6.556 -0.517 1.00 0.00 O ATOM 222 CB VAL A 34 10.623 -9.140 -1.402 1.00 0.00 C ATOM 223 CG1 VAL A 34 11.076 -9.524 -2.817 1.00 0.00 C ATOM 224 CG2 VAL A 34 11.660 -9.652 -0.396 1.00 0.00 C ATOM 0 H VAL A 34 8.898 -8.038 -2.727 1.00 0.00 H new ATOM 0 HA VAL A 34 10.018 -7.449 -0.207 1.00 0.00 H new ATOM 0 HB VAL A 34 9.667 -9.623 -1.202 1.00 0.00 H new ATOM 0 HG11 VAL A 34 11.276 -10.595 -2.857 1.00 0.00 H new ATOM 0 HG12 VAL A 34 10.291 -9.275 -3.531 1.00 0.00 H new ATOM 0 HG13 VAL A 34 11.984 -8.976 -3.070 1.00 0.00 H new ATOM 0 HG21 VAL A 34 11.834 -10.715 -0.562 1.00 0.00 H new ATOM 0 HG22 VAL A 34 12.595 -9.107 -0.528 1.00 0.00 H new ATOM 0 HG23 VAL A 34 11.290 -9.499 0.618 1.00 0.00 H new ATOM 234 N LYS A 35 11.675 -6.122 -2.623 1.00 0.00 N ATOM 235 CA LYS A 35 12.734 -5.188 -3.050 1.00 0.00 C ATOM 236 C LYS A 35 12.262 -3.728 -3.205 1.00 0.00 C ATOM 237 O LYS A 35 13.022 -2.881 -3.676 1.00 0.00 O ATOM 238 CB LYS A 35 13.332 -5.730 -4.363 1.00 0.00 C ATOM 239 CG LYS A 35 14.305 -6.896 -4.114 1.00 0.00 C ATOM 240 CD LYS A 35 15.043 -7.342 -5.386 1.00 0.00 C ATOM 241 CE LYS A 35 14.098 -7.957 -6.429 1.00 0.00 C ATOM 242 NZ LYS A 35 14.837 -8.399 -7.640 1.00 0.00 N ATOM 0 H LYS A 35 10.989 -6.270 -3.363 1.00 0.00 H new ATOM 0 HA LYS A 35 13.488 -5.143 -2.264 1.00 0.00 H new ATOM 0 HB2 LYS A 35 12.527 -6.063 -5.018 1.00 0.00 H new ATOM 0 HB3 LYS A 35 13.854 -4.927 -4.883 1.00 0.00 H new ATOM 0 HG2 LYS A 35 15.036 -6.598 -3.362 1.00 0.00 H new ATOM 0 HG3 LYS A 35 13.753 -7.742 -3.705 1.00 0.00 H new ATOM 0 HD2 LYS A 35 15.555 -6.485 -5.825 1.00 0.00 H new ATOM 0 HD3 LYS A 35 15.810 -8.070 -5.121 1.00 0.00 H new ATOM 0 HE2 LYS A 35 13.574 -8.807 -5.991 1.00 0.00 H new ATOM 0 HE3 LYS A 35 13.340 -7.226 -6.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 14.169 -8.809 -8.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 15.316 -7.583 -8.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 15.543 -9.115 -7.374 1.00 0.00 H new ATOM 256 N GLY A 36 11.027 -3.408 -2.809 1.00 0.00 N ATOM 257 CA GLY A 36 10.358 -2.114 -3.025 1.00 0.00 C ATOM 258 C GLY A 36 10.801 -0.968 -2.103 1.00 0.00 C ATOM 259 O GLY A 36 9.958 -0.290 -1.514 1.00 0.00 O ATOM 0 H GLY A 36 10.437 -4.071 -2.306 1.00 0.00 H new ATOM 0 HA2 GLY A 36 10.525 -1.809 -4.058 1.00 0.00 H new ATOM 0 HA3 GLY A 36 9.284 -2.257 -2.904 1.00 0.00 H new ATOM 263 N LEU A 37 12.112 -0.736 -1.973 1.00 0.00 N ATOM 264 CA LEU A 37 12.751 0.265 -1.104 1.00 0.00 C ATOM 265 C LEU A 37 12.647 1.712 -1.662 1.00 0.00 C ATOM 266 O LEU A 37 13.631 2.456 -1.701 1.00 0.00 O ATOM 267 CB LEU A 37 14.215 -0.165 -0.824 1.00 0.00 C ATOM 268 CG LEU A 37 14.398 -1.317 0.188 1.00 0.00 C ATOM 269 CD1 LEU A 37 14.014 -2.696 -0.354 1.00 0.00 C ATOM 270 CD2 LEU A 37 15.870 -1.393 0.603 1.00 0.00 C ATOM 0 H LEU A 37 12.799 -1.273 -2.503 1.00 0.00 H new ATOM 0 HA LEU A 37 12.208 0.298 -0.160 1.00 0.00 H new ATOM 0 HB2 LEU A 37 14.673 -0.460 -1.768 1.00 0.00 H new ATOM 0 HB3 LEU A 37 14.765 0.703 -0.460 1.00 0.00 H new ATOM 0 HG LEU A 37 13.732 -1.087 1.019 1.00 0.00 H new ATOM 0 HD11 LEU A 37 14.172 -3.448 0.419 1.00 0.00 H new ATOM 0 HD12 LEU A 37 12.964 -2.692 -0.647 1.00 0.00 H new ATOM 0 HD13 LEU A 37 14.632 -2.931 -1.221 1.00 0.00 H new ATOM 0 HD21 LEU A 37 16.005 -2.205 1.318 1.00 0.00 H new ATOM 0 HD22 LEU A 37 16.487 -1.577 -0.276 1.00 0.00 H new ATOM 0 HD23 LEU A 37 16.167 -0.451 1.064 1.00 0.00 H new ATOM 282 N CYS A 38 11.457 2.137 -2.097 1.00 0.00 N ATOM 283 CA CYS A 38 11.166 3.537 -2.443 1.00 0.00 C ATOM 284 C CYS A 38 11.144 4.454 -1.198 1.00 0.00 C ATOM 285 O CYS A 38 10.856 4.006 -0.084 1.00 0.00 O ATOM 286 CB CYS A 38 9.823 3.613 -3.182 1.00 0.00 C ATOM 287 SG CYS A 38 10.000 2.991 -4.880 1.00 0.00 S ATOM 0 H CYS A 38 10.659 1.515 -2.221 1.00 0.00 H new ATOM 0 HA CYS A 38 11.967 3.895 -3.090 1.00 0.00 H new ATOM 0 HB2 CYS A 38 9.074 3.027 -2.649 1.00 0.00 H new ATOM 0 HB3 CYS A 38 9.468 4.643 -3.200 1.00 0.00 H new ATOM 0 HG CYS A 38 8.854 3.061 -5.489 1.00 0.00 H new ATOM 293 N LYS A 39 11.418 5.754 -1.400 1.00 0.00 N ATOM 294 CA LYS A 39 11.506 6.787 -0.345 1.00 0.00 C ATOM 295 C LYS A 39 11.005 8.190 -0.757 1.00 0.00 C ATOM 296 O LYS A 39 11.306 9.174 -0.078 1.00 0.00 O ATOM 297 CB LYS A 39 12.935 6.808 0.248 1.00 0.00 C ATOM 298 CG LYS A 39 14.082 7.066 -0.749 1.00 0.00 C ATOM 299 CD LYS A 39 14.750 5.758 -1.211 1.00 0.00 C ATOM 300 CE LYS A 39 15.868 5.973 -2.243 1.00 0.00 C ATOM 301 NZ LYS A 39 17.051 6.670 -1.670 1.00 0.00 N ATOM 0 H LYS A 39 11.591 6.131 -2.332 1.00 0.00 H new ATOM 0 HA LYS A 39 10.801 6.496 0.434 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.974 7.576 1.021 1.00 0.00 H new ATOM 0 HB3 LYS A 39 13.116 5.852 0.739 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.695 7.601 -1.616 1.00 0.00 H new ATOM 0 HG3 LYS A 39 14.829 7.710 -0.284 1.00 0.00 H new ATOM 0 HD2 LYS A 39 15.162 5.243 -0.343 1.00 0.00 H new ATOM 0 HD3 LYS A 39 13.991 5.103 -1.640 1.00 0.00 H new ATOM 0 HE2 LYS A 39 16.178 5.008 -2.643 1.00 0.00 H new ATOM 0 HE3 LYS A 39 15.479 6.554 -3.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 17.774 6.789 -2.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 16.764 7.603 -1.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 17.442 6.105 -0.889 1.00 0.00 H new ATOM 315 N ALA A 40 10.245 8.299 -1.852 1.00 0.00 N ATOM 316 CA ALA A 40 9.737 9.561 -2.414 1.00 0.00 C ATOM 317 C ALA A 40 8.194 9.615 -2.491 1.00 0.00 C ATOM 318 O ALA A 40 7.510 8.595 -2.369 1.00 0.00 O ATOM 319 CB ALA A 40 10.388 9.759 -3.792 1.00 0.00 C ATOM 0 H ALA A 40 9.955 7.484 -2.392 1.00 0.00 H new ATOM 0 HA ALA A 40 10.008 10.380 -1.747 1.00 0.00 H new ATOM 0 HB1 ALA A 40 10.029 10.689 -4.234 1.00 0.00 H new ATOM 0 HB2 ALA A 40 11.471 9.805 -3.679 1.00 0.00 H new ATOM 0 HB3 ALA A 40 10.126 8.924 -4.442 1.00 0.00 H new ATOM 325 N ARG A 41 7.641 10.815 -2.735 1.00 0.00 N ATOM 326 CA ARG A 41 6.190 11.093 -2.832 1.00 0.00 C ATOM 327 C ARG A 41 5.461 10.384 -3.980 1.00 0.00 C ATOM 328 O ARG A 41 4.233 10.297 -3.951 1.00 0.00 O ATOM 329 CB ARG A 41 5.954 12.617 -2.932 1.00 0.00 C ATOM 330 CG ARG A 41 5.776 13.309 -1.571 1.00 0.00 C ATOM 331 CD ARG A 41 4.414 13.009 -0.914 1.00 0.00 C ATOM 332 NE ARG A 41 4.557 12.207 0.318 1.00 0.00 N ATOM 333 CZ ARG A 41 4.271 10.933 0.514 1.00 0.00 C ATOM 334 NH1 ARG A 41 3.717 10.179 -0.393 1.00 0.00 N ATOM 335 NH2 ARG A 41 4.553 10.367 1.649 1.00 0.00 N ATOM 0 H ARG A 41 8.209 11.651 -2.876 1.00 0.00 H new ATOM 0 HA ARG A 41 5.760 10.682 -1.918 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.796 13.072 -3.453 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.068 12.799 -3.540 1.00 0.00 H new ATOM 0 HG2 ARG A 41 6.574 12.990 -0.901 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.881 14.386 -1.701 1.00 0.00 H new ATOM 0 HD2 ARG A 41 3.911 13.947 -0.679 1.00 0.00 H new ATOM 0 HD3 ARG A 41 3.780 12.475 -1.622 1.00 0.00 H new ATOM 0 HE ARG A 41 4.927 12.705 1.128 1.00 0.00 H new ATOM 0 HH11 ARG A 41 3.483 10.568 -1.306 1.00 0.00 H new ATOM 0 HH12 ARG A 41 3.517 9.200 -0.189 1.00 0.00 H new ATOM 0 HH21 ARG A 41 4.997 10.907 2.392 1.00 0.00 H new ATOM 0 HH22 ARG A 41 4.331 9.383 1.797 1.00 0.00 H new ATOM 349 N PHE A 42 6.195 9.909 -4.984 1.00 0.00 N ATOM 350 CA PHE A 42 5.661 9.394 -6.252 1.00 0.00 C ATOM 351 C PHE A 42 4.934 8.041 -6.118 1.00 0.00 C ATOM 352 O PHE A 42 4.018 7.746 -6.889 1.00 0.00 O ATOM 353 CB PHE A 42 6.822 9.282 -7.258 1.00 0.00 C ATOM 354 CG PHE A 42 7.802 10.451 -7.284 1.00 0.00 C ATOM 355 CD1 PHE A 42 7.351 11.783 -7.175 1.00 0.00 C ATOM 356 CD2 PHE A 42 9.184 10.198 -7.391 1.00 0.00 C ATOM 357 CE1 PHE A 42 8.271 12.847 -7.170 1.00 0.00 C ATOM 358 CE2 PHE A 42 10.105 11.261 -7.388 1.00 0.00 C ATOM 359 CZ PHE A 42 9.648 12.586 -7.278 1.00 0.00 C ATOM 0 H PHE A 42 7.213 9.869 -4.940 1.00 0.00 H new ATOM 0 HA PHE A 42 4.904 10.097 -6.600 1.00 0.00 H new ATOM 0 HB2 PHE A 42 7.380 8.372 -7.039 1.00 0.00 H new ATOM 0 HB3 PHE A 42 6.401 9.165 -8.257 1.00 0.00 H new ATOM 0 HD1 PHE A 42 6.293 11.987 -7.095 1.00 0.00 H new ATOM 0 HD2 PHE A 42 9.538 9.181 -7.476 1.00 0.00 H new ATOM 0 HE1 PHE A 42 7.919 13.864 -7.083 1.00 0.00 H new ATOM 0 HE2 PHE A 42 11.163 11.059 -7.470 1.00 0.00 H new ATOM 0 HZ PHE A 42 10.355 13.403 -7.276 1.00 0.00 H new ATOM 369 N THR A 43 5.337 7.218 -5.147 1.00 0.00 N ATOM 370 CA THR A 43 4.780 5.878 -4.872 1.00 0.00 C ATOM 371 C THR A 43 3.424 5.961 -4.144 1.00 0.00 C ATOM 372 O THR A 43 3.079 7.000 -3.575 1.00 0.00 O ATOM 373 CB THR A 43 5.799 5.051 -4.060 1.00 0.00 C ATOM 374 OG1 THR A 43 7.087 5.224 -4.617 1.00 0.00 O ATOM 375 CG2 THR A 43 5.532 3.546 -4.103 1.00 0.00 C ATOM 0 H THR A 43 6.087 7.469 -4.503 1.00 0.00 H new ATOM 0 HA THR A 43 4.595 5.380 -5.824 1.00 0.00 H new ATOM 0 HB THR A 43 5.717 5.404 -3.032 1.00 0.00 H new ATOM 0 HG1 THR A 43 7.503 4.348 -4.759 1.00 0.00 H new ATOM 0 HG21 THR A 43 6.285 3.026 -3.512 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.543 3.340 -3.693 1.00 0.00 H new ATOM 0 HG23 THR A 43 5.577 3.198 -5.135 1.00 0.00 H new ATOM 383 N ARG A 44 2.648 4.866 -4.143 1.00 0.00 N ATOM 384 CA ARG A 44 1.300 4.769 -3.552 1.00 0.00 C ATOM 385 C ARG A 44 1.197 3.691 -2.463 1.00 0.00 C ATOM 386 O ARG A 44 2.098 2.864 -2.301 1.00 0.00 O ATOM 387 CB ARG A 44 0.249 4.592 -4.667 1.00 0.00 C ATOM 388 CG ARG A 44 0.392 3.294 -5.486 1.00 0.00 C ATOM 389 CD ARG A 44 1.149 3.454 -6.810 1.00 0.00 C ATOM 390 NE ARG A 44 0.317 4.144 -7.816 1.00 0.00 N ATOM 391 CZ ARG A 44 0.617 4.392 -9.077 1.00 0.00 C ATOM 392 NH1 ARG A 44 1.763 4.056 -9.597 1.00 0.00 N ATOM 393 NH2 ARG A 44 -0.245 4.988 -9.850 1.00 0.00 N ATOM 0 H ARG A 44 2.951 3.990 -4.569 1.00 0.00 H new ATOM 0 HA ARG A 44 1.094 5.706 -3.035 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -0.744 4.615 -4.218 1.00 0.00 H new ATOM 0 HB3 ARG A 44 0.312 5.443 -5.346 1.00 0.00 H new ATOM 0 HG2 ARG A 44 0.906 2.550 -4.877 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -0.603 2.902 -5.697 1.00 0.00 H new ATOM 0 HD2 ARG A 44 2.066 4.019 -6.643 1.00 0.00 H new ATOM 0 HD3 ARG A 44 1.442 2.474 -7.186 1.00 0.00 H new ATOM 0 HE ARG A 44 -0.597 4.467 -7.499 1.00 0.00 H new ATOM 0 HH11 ARG A 44 2.464 3.585 -9.025 1.00 0.00 H new ATOM 0 HH12 ARG A 44 1.959 4.264 -10.576 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -1.155 5.265 -9.481 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -0.010 5.178 -10.824 1.00 0.00 H new ATOM 407 N TYR A 45 0.090 3.706 -1.720 1.00 0.00 N ATOM 408 CA TYR A 45 -0.134 2.890 -0.520 1.00 0.00 C ATOM 409 C TYR A 45 -1.545 2.274 -0.543 1.00 0.00 C ATOM 410 O TYR A 45 -2.504 2.953 -0.919 1.00 0.00 O ATOM 411 CB TYR A 45 0.041 3.763 0.739 1.00 0.00 C ATOM 412 CG TYR A 45 1.188 4.770 0.762 1.00 0.00 C ATOM 413 CD1 TYR A 45 2.507 4.391 0.451 1.00 0.00 C ATOM 414 CD2 TYR A 45 0.931 6.106 1.120 1.00 0.00 C ATOM 415 CE1 TYR A 45 3.558 5.325 0.495 1.00 0.00 C ATOM 416 CE2 TYR A 45 1.972 7.054 1.160 1.00 0.00 C ATOM 417 CZ TYR A 45 3.290 6.661 0.852 1.00 0.00 C ATOM 418 OH TYR A 45 4.298 7.572 0.901 1.00 0.00 O ATOM 0 H TYR A 45 -0.704 4.306 -1.942 1.00 0.00 H new ATOM 0 HA TYR A 45 0.596 2.080 -0.502 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -0.888 4.312 0.896 1.00 0.00 H new ATOM 0 HB3 TYR A 45 0.165 3.096 1.592 1.00 0.00 H new ATOM 0 HD1 TYR A 45 2.715 3.368 0.174 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -0.076 6.408 1.367 1.00 0.00 H new ATOM 0 HE1 TYR A 45 4.566 5.019 0.256 1.00 0.00 H new ATOM 0 HE2 TYR A 45 1.761 8.079 1.426 1.00 0.00 H new ATOM 0 HH TYR A 45 4.990 7.329 0.251 1.00 0.00 H new ATOM 428 N TYR A 46 -1.694 1.014 -0.118 1.00 0.00 N ATOM 429 CA TYR A 46 -2.973 0.275 -0.167 1.00 0.00 C ATOM 430 C TYR A 46 -3.187 -0.619 1.060 1.00 0.00 C ATOM 431 O TYR A 46 -2.272 -1.329 1.479 1.00 0.00 O ATOM 432 CB TYR A 46 -3.039 -0.588 -1.437 1.00 0.00 C ATOM 433 CG TYR A 46 -2.992 0.182 -2.743 1.00 0.00 C ATOM 434 CD1 TYR A 46 -4.079 0.992 -3.131 1.00 0.00 C ATOM 435 CD2 TYR A 46 -1.880 0.047 -3.595 1.00 0.00 C ATOM 436 CE1 TYR A 46 -4.053 1.655 -4.374 1.00 0.00 C ATOM 437 CE2 TYR A 46 -1.857 0.705 -4.838 1.00 0.00 C ATOM 438 CZ TYR A 46 -2.948 1.508 -5.234 1.00 0.00 C ATOM 439 OH TYR A 46 -2.957 2.103 -6.459 1.00 0.00 O ATOM 0 H TYR A 46 -0.926 0.469 0.274 1.00 0.00 H new ATOM 0 HA TYR A 46 -3.766 1.023 -0.175 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -2.210 -1.295 -1.420 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -3.958 -1.174 -1.412 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -4.931 1.104 -2.476 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -1.042 -0.564 -3.294 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -4.884 2.279 -4.668 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -1.003 0.596 -5.490 1.00 0.00 H new ATOM 0 HH TYR A 46 -2.727 3.051 -6.364 1.00 0.00 H new ATOM 449 N CYS A 47 -4.393 -0.589 1.645 1.00 0.00 N ATOM 450 CA CYS A 47 -4.745 -1.411 2.807 1.00 0.00 C ATOM 451 C CYS A 47 -4.977 -2.885 2.419 1.00 0.00 C ATOM 452 O CYS A 47 -5.870 -3.190 1.626 1.00 0.00 O ATOM 453 CB CYS A 47 -5.955 -0.824 3.546 1.00 0.00 C ATOM 454 SG CYS A 47 -6.255 -1.638 5.142 1.00 0.00 S ATOM 0 H CYS A 47 -5.153 0.009 1.322 1.00 0.00 H new ATOM 0 HA CYS A 47 -3.896 -1.395 3.490 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -5.795 0.242 3.709 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -6.842 -0.921 2.920 1.00 0.00 H new ATOM 459 N MET A 48 -4.177 -3.798 2.982 1.00 0.00 N ATOM 460 CA MET A 48 -4.218 -5.244 2.687 1.00 0.00 C ATOM 461 C MET A 48 -5.077 -6.077 3.660 1.00 0.00 C ATOM 462 O MET A 48 -5.247 -7.282 3.457 1.00 0.00 O ATOM 463 CB MET A 48 -2.780 -5.786 2.626 1.00 0.00 C ATOM 464 CG MET A 48 -2.053 -5.397 1.336 1.00 0.00 C ATOM 465 SD MET A 48 -2.783 -6.099 -0.173 1.00 0.00 S ATOM 466 CE MET A 48 -1.343 -6.927 -0.902 1.00 0.00 C ATOM 0 H MET A 48 -3.466 -3.552 3.671 1.00 0.00 H new ATOM 0 HA MET A 48 -4.713 -5.350 1.722 1.00 0.00 H new ATOM 0 HB2 MET A 48 -2.219 -5.410 3.481 1.00 0.00 H new ATOM 0 HB3 MET A 48 -2.802 -6.872 2.712 1.00 0.00 H new ATOM 0 HG2 MET A 48 -2.045 -4.310 1.250 1.00 0.00 H new ATOM 0 HG3 MET A 48 -1.014 -5.719 1.407 1.00 0.00 H new ATOM 0 HE1 MET A 48 -1.663 -7.842 -1.400 1.00 0.00 H new ATOM 0 HE2 MET A 48 -0.871 -6.265 -1.628 1.00 0.00 H new ATOM 0 HE3 MET A 48 -0.628 -7.172 -0.117 1.00 0.00 H new ATOM 476 N GLY A 49 -5.650 -5.456 4.695 1.00 0.00 N ATOM 477 CA GLY A 49 -6.575 -6.098 5.639 1.00 0.00 C ATOM 478 C GLY A 49 -6.951 -5.190 6.811 1.00 0.00 C ATOM 479 O GLY A 49 -8.133 -4.940 7.053 1.00 0.00 O ATOM 0 H GLY A 49 -5.482 -4.472 4.906 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -7.481 -6.393 5.109 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -6.119 -7.010 6.024 1.00 0.00 H new ATOM 483 N ASN A 50 -5.939 -4.670 7.515 1.00 0.00 N ATOM 484 CA ASN A 50 -6.099 -3.700 8.611 1.00 0.00 C ATOM 485 C ASN A 50 -5.135 -2.494 8.550 1.00 0.00 C ATOM 486 O ASN A 50 -5.450 -1.449 9.118 1.00 0.00 O ATOM 487 CB ASN A 50 -6.033 -4.444 9.959 1.00 0.00 C ATOM 488 CG ASN A 50 -4.715 -5.163 10.200 1.00 0.00 C ATOM 489 OD1 ASN A 50 -3.668 -4.557 10.363 1.00 0.00 O ATOM 490 ND2 ASN A 50 -4.718 -6.477 10.222 1.00 0.00 N ATOM 0 H ASN A 50 -4.965 -4.915 7.337 1.00 0.00 H new ATOM 0 HA ASN A 50 -7.082 -3.242 8.496 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -6.199 -3.730 10.766 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -6.845 -5.170 10.003 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -3.848 -6.986 10.375 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -5.591 -6.987 10.086 1.00 0.00 H new ATOM 497 N CYS A 51 -4.018 -2.596 7.819 1.00 0.00 N ATOM 498 CA CYS A 51 -3.034 -1.527 7.619 1.00 0.00 C ATOM 499 C CYS A 51 -2.579 -1.451 6.145 1.00 0.00 C ATOM 500 O CYS A 51 -2.843 -2.376 5.367 1.00 0.00 O ATOM 501 CB CYS A 51 -1.859 -1.757 8.587 1.00 0.00 C ATOM 502 SG CYS A 51 -0.481 -2.748 7.941 1.00 0.00 S ATOM 0 H CYS A 51 -3.766 -3.457 7.333 1.00 0.00 H new ATOM 0 HA CYS A 51 -3.485 -0.560 7.840 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -1.470 -0.786 8.893 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -2.242 -2.244 9.484 1.00 0.00 H new ATOM 507 N CYS A 52 -1.883 -0.373 5.761 1.00 0.00 N ATOM 508 CA CYS A 52 -1.452 -0.110 4.384 1.00 0.00 C ATOM 509 C CYS A 52 0.072 0.043 4.217 1.00 0.00 C ATOM 510 O CYS A 52 0.663 1.045 4.629 1.00 0.00 O ATOM 511 CB CYS A 52 -2.230 1.081 3.794 1.00 0.00 C ATOM 512 SG CYS A 52 -2.289 2.639 4.713 1.00 0.00 S ATOM 0 H CYS A 52 -1.598 0.356 6.415 1.00 0.00 H new ATOM 0 HA CYS A 52 -1.697 -1.002 3.808 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -1.808 1.295 2.812 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -3.258 0.755 3.635 1.00 0.00 H new ATOM 517 N LYS A 53 0.707 -0.952 3.576 1.00 0.00 N ATOM 518 CA LYS A 53 2.098 -0.875 3.092 1.00 0.00 C ATOM 519 C LYS A 53 2.216 -0.042 1.804 1.00 0.00 C ATOM 520 O LYS A 53 1.218 0.379 1.212 1.00 0.00 O ATOM 521 CB LYS A 53 2.672 -2.294 2.868 1.00 0.00 C ATOM 522 CG LYS A 53 4.146 -2.403 3.303 1.00 0.00 C ATOM 523 CD LYS A 53 4.948 -3.459 2.526 1.00 0.00 C ATOM 524 CE LYS A 53 4.411 -4.877 2.737 1.00 0.00 C ATOM 525 NZ LYS A 53 5.387 -5.896 2.268 1.00 0.00 N ATOM 0 H LYS A 53 0.262 -1.848 3.376 1.00 0.00 H new ATOM 0 HA LYS A 53 2.682 -0.371 3.862 1.00 0.00 H new ATOM 0 HB2 LYS A 53 2.076 -3.017 3.426 1.00 0.00 H new ATOM 0 HB3 LYS A 53 2.586 -2.556 1.813 1.00 0.00 H new ATOM 0 HG2 LYS A 53 4.625 -1.432 3.177 1.00 0.00 H new ATOM 0 HG3 LYS A 53 4.184 -2.641 4.366 1.00 0.00 H new ATOM 0 HD2 LYS A 53 4.923 -3.219 1.463 1.00 0.00 H new ATOM 0 HD3 LYS A 53 5.992 -3.419 2.838 1.00 0.00 H new ATOM 0 HE2 LYS A 53 4.197 -5.034 3.794 1.00 0.00 H new ATOM 0 HE3 LYS A 53 3.470 -4.996 2.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 4.997 -6.848 2.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 5.572 -5.759 1.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 6.276 -5.795 2.799 1.00 0.00 H new ATOM 539 N VAL A 54 3.456 0.158 1.359 1.00 0.00 N ATOM 540 CA VAL A 54 3.845 0.761 0.080 1.00 0.00 C ATOM 541 C VAL A 54 3.890 -0.265 -1.058 1.00 0.00 C ATOM 542 O VAL A 54 4.381 -1.380 -0.875 1.00 0.00 O ATOM 543 CB VAL A 54 5.180 1.516 0.264 1.00 0.00 C ATOM 544 CG1 VAL A 54 6.376 0.624 0.629 1.00 0.00 C ATOM 545 CG2 VAL A 54 5.545 2.330 -0.973 1.00 0.00 C ATOM 0 H VAL A 54 4.267 -0.113 1.915 1.00 0.00 H new ATOM 0 HA VAL A 54 3.083 1.479 -0.222 1.00 0.00 H new ATOM 0 HB VAL A 54 4.992 2.173 1.113 1.00 0.00 H new ATOM 0 HG11 VAL A 54 7.269 1.239 0.738 1.00 0.00 H new ATOM 0 HG12 VAL A 54 6.173 0.110 1.568 1.00 0.00 H new ATOM 0 HG13 VAL A 54 6.536 -0.111 -0.160 1.00 0.00 H new ATOM 0 HG21 VAL A 54 6.490 2.846 -0.803 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.644 1.664 -1.830 1.00 0.00 H new ATOM 0 HG23 VAL A 54 4.762 3.062 -1.171 1.00 0.00 H new ATOM 555 N TYR A 55 3.378 0.121 -2.234 1.00 0.00 N ATOM 556 CA TYR A 55 3.299 -0.715 -3.441 1.00 0.00 C ATOM 557 C TYR A 55 3.621 0.096 -4.709 1.00 0.00 C ATOM 558 O TYR A 55 3.269 1.271 -4.831 1.00 0.00 O ATOM 559 CB TYR A 55 1.908 -1.373 -3.521 1.00 0.00 C ATOM 560 CG TYR A 55 1.613 -2.307 -2.357 1.00 0.00 C ATOM 561 CD1 TYR A 55 2.162 -3.604 -2.350 1.00 0.00 C ATOM 562 CD2 TYR A 55 0.868 -1.858 -1.247 1.00 0.00 C ATOM 563 CE1 TYR A 55 2.000 -4.437 -1.225 1.00 0.00 C ATOM 564 CE2 TYR A 55 0.693 -2.693 -0.127 1.00 0.00 C ATOM 565 CZ TYR A 55 1.275 -3.978 -0.108 1.00 0.00 C ATOM 566 OH TYR A 55 1.182 -4.755 1.004 1.00 0.00 O ATOM 0 H TYR A 55 2.994 1.055 -2.377 1.00 0.00 H new ATOM 0 HA TYR A 55 4.051 -1.501 -3.377 1.00 0.00 H new ATOM 0 HB2 TYR A 55 1.147 -0.593 -3.553 1.00 0.00 H new ATOM 0 HB3 TYR A 55 1.832 -1.932 -4.454 1.00 0.00 H new ATOM 0 HD1 TYR A 55 2.709 -3.961 -3.210 1.00 0.00 H new ATOM 0 HD2 TYR A 55 0.430 -0.871 -1.256 1.00 0.00 H new ATOM 0 HE1 TYR A 55 2.432 -5.427 -1.219 1.00 0.00 H new ATOM 0 HE2 TYR A 55 0.113 -2.350 0.717 1.00 0.00 H new ATOM 0 HH TYR A 55 0.649 -4.292 1.683 1.00 0.00 H new ATOM 576 N GLU A 56 4.320 -0.528 -5.659 1.00 0.00 N ATOM 577 CA GLU A 56 4.988 0.159 -6.783 1.00 0.00 C ATOM 578 C GLU A 56 4.143 0.244 -8.074 1.00 0.00 C ATOM 579 O GLU A 56 4.548 0.900 -9.036 1.00 0.00 O ATOM 580 CB GLU A 56 6.343 -0.521 -7.056 1.00 0.00 C ATOM 581 CG GLU A 56 7.285 -0.478 -5.842 1.00 0.00 C ATOM 582 CD GLU A 56 8.662 -1.078 -6.185 1.00 0.00 C ATOM 583 OE1 GLU A 56 8.753 -2.313 -6.394 1.00 0.00 O ATOM 584 OE2 GLU A 56 9.665 -0.326 -6.231 1.00 0.00 O ATOM 0 H GLU A 56 4.444 -1.540 -5.676 1.00 0.00 H new ATOM 0 HA GLU A 56 5.133 1.195 -6.477 1.00 0.00 H new ATOM 0 HB2 GLU A 56 6.173 -1.559 -7.342 1.00 0.00 H new ATOM 0 HB3 GLU A 56 6.826 -0.033 -7.902 1.00 0.00 H new ATOM 0 HG2 GLU A 56 7.407 0.553 -5.509 1.00 0.00 H new ATOM 0 HG3 GLU A 56 6.841 -1.030 -5.014 1.00 0.00 H new ATOM 591 N GLY A 57 2.959 -0.378 -8.096 1.00 0.00 N ATOM 592 CA GLY A 57 1.981 -0.346 -9.193 1.00 0.00 C ATOM 593 C GLY A 57 0.548 -0.130 -8.692 1.00 0.00 C ATOM 594 O GLY A 57 0.296 -0.135 -7.486 1.00 0.00 O ATOM 0 H GLY A 57 2.640 -0.946 -7.311 1.00 0.00 H new ATOM 0 HA2 GLY A 57 2.244 0.452 -9.888 1.00 0.00 H new ATOM 0 HA3 GLY A 57 2.032 -1.282 -9.749 1.00 0.00 H new ATOM 598 N CYS A 58 -0.399 0.073 -9.614 1.00 0.00 N ATOM 599 CA CYS A 58 -1.807 0.325 -9.284 1.00 0.00 C ATOM 600 C CYS A 58 -2.492 -0.896 -8.637 1.00 0.00 C ATOM 601 O CYS A 58 -2.248 -2.044 -9.024 1.00 0.00 O ATOM 602 CB CYS A 58 -2.543 0.744 -10.567 1.00 0.00 C ATOM 603 SG CYS A 58 -4.201 1.381 -10.175 1.00 0.00 S ATOM 0 H CYS A 58 -0.210 0.067 -10.616 1.00 0.00 H new ATOM 0 HA CYS A 58 -1.849 1.124 -8.544 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -1.968 1.509 -11.089 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -2.625 -0.109 -11.241 1.00 0.00 H new ATOM 0 HG CYS A 58 -4.802 1.731 -11.273 1.00 0.00 H new ATOM 609 N TYR A 59 -3.410 -0.636 -7.702 1.00 0.00 N ATOM 610 CA TYR A 59 -4.306 -1.611 -7.072 1.00 0.00 C ATOM 611 C TYR A 59 -5.747 -1.073 -7.109 1.00 0.00 C ATOM 612 O TYR A 59 -6.242 -0.457 -6.161 1.00 0.00 O ATOM 613 CB TYR A 59 -3.792 -1.946 -5.659 1.00 0.00 C ATOM 614 CG TYR A 59 -4.171 -3.299 -5.080 1.00 0.00 C ATOM 615 CD1 TYR A 59 -5.444 -3.874 -5.288 1.00 0.00 C ATOM 616 CD2 TYR A 59 -3.224 -3.982 -4.291 1.00 0.00 C ATOM 617 CE1 TYR A 59 -5.755 -5.130 -4.732 1.00 0.00 C ATOM 618 CE2 TYR A 59 -3.532 -5.234 -3.731 1.00 0.00 C ATOM 619 CZ TYR A 59 -4.798 -5.817 -3.951 1.00 0.00 C ATOM 620 OH TYR A 59 -5.089 -7.035 -3.418 1.00 0.00 O ATOM 0 H TYR A 59 -3.556 0.308 -7.345 1.00 0.00 H new ATOM 0 HA TYR A 59 -4.316 -2.553 -7.620 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -2.704 -1.877 -5.671 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -4.152 -1.175 -4.978 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -6.182 -3.348 -5.876 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -2.254 -3.540 -4.115 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -6.727 -5.569 -4.903 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -2.798 -5.751 -3.131 1.00 0.00 H new ATOM 0 HH TYR A 59 -4.317 -7.363 -2.911 1.00 0.00 H new ATOM 630 N THR A 60 -6.413 -1.270 -8.253 1.00 0.00 N ATOM 631 CA THR A 60 -7.834 -0.925 -8.500 1.00 0.00 C ATOM 632 C THR A 60 -8.176 0.557 -8.215 1.00 0.00 C ATOM 633 O THR A 60 -9.307 0.908 -7.876 1.00 0.00 O ATOM 634 CB THR A 60 -8.778 -1.913 -7.769 1.00 0.00 C ATOM 635 OG1 THR A 60 -8.241 -3.226 -7.743 1.00 0.00 O ATOM 636 CG2 THR A 60 -10.138 -2.052 -8.459 1.00 0.00 C ATOM 0 H THR A 60 -5.967 -1.690 -9.069 1.00 0.00 H new ATOM 0 HA THR A 60 -8.001 -1.039 -9.571 1.00 0.00 H new ATOM 0 HB THR A 60 -8.888 -1.494 -6.769 1.00 0.00 H new ATOM 0 HG1 THR A 60 -8.860 -3.823 -7.274 1.00 0.00 H new ATOM 0 HG21 THR A 60 -10.757 -2.756 -7.904 1.00 0.00 H new ATOM 0 HG22 THR A 60 -10.631 -1.081 -8.490 1.00 0.00 H new ATOM 0 HG23 THR A 60 -9.995 -2.418 -9.475 1.00 0.00 H new ATOM 644 N GLY A 61 -7.188 1.450 -8.341 1.00 0.00 N ATOM 645 CA GLY A 61 -7.330 2.905 -8.179 1.00 0.00 C ATOM 646 C GLY A 61 -7.553 3.410 -6.741 1.00 0.00 C ATOM 647 O GLY A 61 -7.951 4.562 -6.574 1.00 0.00 O ATOM 0 H GLY A 61 -6.233 1.172 -8.567 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -6.434 3.383 -8.575 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -8.167 3.238 -8.793 1.00 0.00 H new ATOM 651 N GLY A 62 -7.324 2.571 -5.719 1.00 0.00 N ATOM 652 CA GLY A 62 -7.624 2.803 -4.292 1.00 0.00 C ATOM 653 C GLY A 62 -7.271 4.188 -3.720 1.00 0.00 C ATOM 654 O GLY A 62 -8.147 5.046 -3.586 1.00 0.00 O ATOM 0 H GLY A 62 -6.899 1.657 -5.873 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -8.690 2.635 -4.138 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -7.095 2.050 -3.708 1.00 0.00 H new ATOM 658 N TYR A 63 -6.005 4.388 -3.335 1.00 0.00 N ATOM 659 CA TYR A 63 -5.518 5.565 -2.590 1.00 0.00 C ATOM 660 C TYR A 63 -4.143 6.051 -3.091 1.00 0.00 C ATOM 661 O TYR A 63 -3.436 5.323 -3.795 1.00 0.00 O ATOM 662 CB TYR A 63 -5.431 5.221 -1.091 1.00 0.00 C ATOM 663 CG TYR A 63 -6.618 4.459 -0.527 1.00 0.00 C ATOM 664 CD1 TYR A 63 -7.861 5.102 -0.362 1.00 0.00 C ATOM 665 CD2 TYR A 63 -6.494 3.086 -0.236 1.00 0.00 C ATOM 666 CE1 TYR A 63 -8.980 4.371 0.079 1.00 0.00 C ATOM 667 CE2 TYR A 63 -7.611 2.350 0.201 1.00 0.00 C ATOM 668 CZ TYR A 63 -8.860 2.991 0.349 1.00 0.00 C ATOM 669 OH TYR A 63 -9.957 2.280 0.722 1.00 0.00 O ATOM 0 H TYR A 63 -5.264 3.716 -3.538 1.00 0.00 H new ATOM 0 HA TYR A 63 -6.228 6.376 -2.755 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -4.530 4.632 -0.923 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -5.316 6.148 -0.529 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -7.955 6.157 -0.574 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -5.538 2.596 -0.349 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -9.931 4.866 0.211 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -7.513 1.298 0.423 1.00 0.00 H new ATOM 0 HH TYR A 63 -9.706 1.344 0.870 1.00 0.00 H new ATOM 679 N SER A 64 -3.743 7.260 -2.679 1.00 0.00 N ATOM 680 CA SER A 64 -2.463 7.901 -3.039 1.00 0.00 C ATOM 681 C SER A 64 -1.721 8.539 -1.852 1.00 0.00 C ATOM 682 O SER A 64 -0.510 8.755 -1.944 1.00 0.00 O ATOM 683 CB SER A 64 -2.687 8.969 -4.118 1.00 0.00 C ATOM 684 OG SER A 64 -3.207 8.397 -5.310 1.00 0.00 O ATOM 0 H SER A 64 -4.316 7.841 -2.067 1.00 0.00 H new ATOM 0 HA SER A 64 -1.831 7.095 -3.411 1.00 0.00 H new ATOM 0 HB2 SER A 64 -3.376 9.727 -3.745 1.00 0.00 H new ATOM 0 HB3 SER A 64 -1.745 9.473 -4.335 1.00 0.00 H new ATOM 0 HG SER A 64 -3.341 9.101 -5.979 1.00 0.00 H new ATOM 690 N ARG A 65 -2.401 8.807 -0.727 1.00 0.00 N ATOM 691 CA ARG A 65 -1.823 9.328 0.529 1.00 0.00 C ATOM 692 C ARG A 65 -1.970 8.324 1.674 1.00 0.00 C ATOM 693 O ARG A 65 -2.899 7.517 1.704 1.00 0.00 O ATOM 694 CB ARG A 65 -2.500 10.664 0.896 1.00 0.00 C ATOM 695 CG ARG A 65 -2.123 11.843 -0.015 1.00 0.00 C ATOM 696 CD ARG A 65 -0.715 12.372 0.291 1.00 0.00 C ATOM 697 NE ARG A 65 -0.420 13.589 -0.491 1.00 0.00 N ATOM 698 CZ ARG A 65 0.423 14.561 -0.185 1.00 0.00 C ATOM 699 NH1 ARG A 65 1.148 14.537 0.897 1.00 0.00 N ATOM 700 NH2 ARG A 65 0.556 15.590 -0.972 1.00 0.00 N ATOM 0 H ARG A 65 -3.409 8.662 -0.661 1.00 0.00 H new ATOM 0 HA ARG A 65 -0.757 9.492 0.372 1.00 0.00 H new ATOM 0 HB2 ARG A 65 -3.581 10.529 0.865 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -2.240 10.918 1.924 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -2.174 11.528 -1.057 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -2.849 12.647 0.111 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -0.629 12.591 1.355 1.00 0.00 H new ATOM 0 HD3 ARG A 65 0.023 11.603 0.063 1.00 0.00 H new ATOM 0 HE ARG A 65 -0.926 13.692 -1.371 1.00 0.00 H new ATOM 0 HH11 ARG A 65 1.076 13.750 1.542 1.00 0.00 H new ATOM 0 HH12 ARG A 65 1.788 15.305 1.100 1.00 0.00 H new ATOM 0 HH21 ARG A 65 0.008 15.650 -1.830 1.00 0.00 H new ATOM 0 HH22 ARG A 65 1.208 16.336 -0.730 1.00 0.00 H new ATOM 714 N MET A 66 -1.067 8.407 2.653 1.00 0.00 N ATOM 715 CA MET A 66 -1.048 7.519 3.825 1.00 0.00 C ATOM 716 C MET A 66 -2.296 7.719 4.699 1.00 0.00 C ATOM 717 O MET A 66 -2.899 6.752 5.162 1.00 0.00 O ATOM 718 CB MET A 66 0.255 7.757 4.604 1.00 0.00 C ATOM 719 CG MET A 66 0.439 6.822 5.806 1.00 0.00 C ATOM 720 SD MET A 66 0.478 5.041 5.445 1.00 0.00 S ATOM 721 CE MET A 66 2.043 4.900 4.537 1.00 0.00 C ATOM 0 H MET A 66 -0.318 9.100 2.658 1.00 0.00 H new ATOM 0 HA MET A 66 -1.075 6.479 3.499 1.00 0.00 H new ATOM 0 HB2 MET A 66 1.100 7.633 3.927 1.00 0.00 H new ATOM 0 HB3 MET A 66 0.275 8.790 4.953 1.00 0.00 H new ATOM 0 HG2 MET A 66 1.369 7.089 6.308 1.00 0.00 H new ATOM 0 HG3 MET A 66 -0.370 7.010 6.512 1.00 0.00 H new ATOM 0 HE1 MET A 66 1.854 4.479 3.550 1.00 0.00 H new ATOM 0 HE2 MET A 66 2.492 5.887 4.431 1.00 0.00 H new ATOM 0 HE3 MET A 66 2.724 4.249 5.085 1.00 0.00 H new ATOM 731 N GLY A 67 -2.736 8.972 4.860 1.00 0.00 N ATOM 732 CA GLY A 67 -3.942 9.315 5.619 1.00 0.00 C ATOM 733 C GLY A 67 -5.236 8.735 5.035 1.00 0.00 C ATOM 734 O GLY A 67 -6.159 8.444 5.789 1.00 0.00 O ATOM 0 H GLY A 67 -2.260 9.783 4.464 1.00 0.00 H new ATOM 0 HA2 GLY A 67 -3.827 8.960 6.643 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -4.032 10.400 5.666 1.00 0.00 H new ATOM 738 N GLU A 68 -5.312 8.544 3.715 1.00 0.00 N ATOM 739 CA GLU A 68 -6.447 7.906 3.026 1.00 0.00 C ATOM 740 C GLU A 68 -6.516 6.402 3.335 1.00 0.00 C ATOM 741 O GLU A 68 -7.524 5.914 3.851 1.00 0.00 O ATOM 742 CB GLU A 68 -6.336 8.089 1.504 1.00 0.00 C ATOM 743 CG GLU A 68 -6.439 9.537 1.016 1.00 0.00 C ATOM 744 CD GLU A 68 -6.245 9.616 -0.514 1.00 0.00 C ATOM 745 OE1 GLU A 68 -5.265 9.031 -1.040 1.00 0.00 O ATOM 746 OE2 GLU A 68 -7.071 10.270 -1.196 1.00 0.00 O ATOM 0 H GLU A 68 -4.571 8.834 3.077 1.00 0.00 H new ATOM 0 HA GLU A 68 -7.353 8.390 3.391 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -5.383 7.677 1.172 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -7.121 7.503 1.025 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -7.412 9.948 1.285 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -5.686 10.148 1.514 1.00 0.00 H new ATOM 753 N CYS A 69 -5.443 5.661 3.034 1.00 0.00 N ATOM 754 CA CYS A 69 -5.404 4.208 3.215 1.00 0.00 C ATOM 755 C CYS A 69 -5.482 3.791 4.694 1.00 0.00 C ATOM 756 O CYS A 69 -5.989 2.711 5.001 1.00 0.00 O ATOM 757 CB CYS A 69 -4.173 3.636 2.502 1.00 0.00 C ATOM 758 SG CYS A 69 -2.544 3.999 3.214 1.00 0.00 S ATOM 0 H CYS A 69 -4.579 6.053 2.659 1.00 0.00 H new ATOM 0 HA CYS A 69 -6.296 3.780 2.757 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -4.285 2.553 2.455 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -4.180 4.002 1.475 1.00 0.00 H new ATOM 763 N ALA A 70 -5.049 4.662 5.610 1.00 0.00 N ATOM 764 CA ALA A 70 -5.259 4.542 7.046 1.00 0.00 C ATOM 765 C ALA A 70 -6.735 4.762 7.429 1.00 0.00 C ATOM 766 O ALA A 70 -7.349 3.845 7.971 1.00 0.00 O ATOM 767 CB ALA A 70 -4.325 5.526 7.759 1.00 0.00 C ATOM 0 H ALA A 70 -4.524 5.499 5.357 1.00 0.00 H new ATOM 0 HA ALA A 70 -5.020 3.527 7.365 1.00 0.00 H new ATOM 0 HB1 ALA A 70 -4.470 5.449 8.837 1.00 0.00 H new ATOM 0 HB2 ALA A 70 -3.290 5.288 7.514 1.00 0.00 H new ATOM 0 HB3 ALA A 70 -4.550 6.542 7.434 1.00 0.00 H new ATOM 773 N ARG A 71 -7.324 5.942 7.158 1.00 0.00 N ATOM 774 CA ARG A 71 -8.683 6.301 7.632 1.00 0.00 C ATOM 775 C ARG A 71 -9.796 5.392 7.101 1.00 0.00 C ATOM 776 O ARG A 71 -10.800 5.197 7.785 1.00 0.00 O ATOM 777 CB ARG A 71 -8.999 7.789 7.375 1.00 0.00 C ATOM 778 CG ARG A 71 -9.394 8.124 5.922 1.00 0.00 C ATOM 779 CD ARG A 71 -9.584 9.627 5.683 1.00 0.00 C ATOM 780 NE ARG A 71 -8.317 10.368 5.821 1.00 0.00 N ATOM 781 CZ ARG A 71 -8.117 11.658 5.622 1.00 0.00 C ATOM 782 NH1 ARG A 71 -9.064 12.450 5.206 1.00 0.00 N ATOM 783 NH2 ARG A 71 -6.947 12.186 5.843 1.00 0.00 N ATOM 0 H ARG A 71 -6.877 6.674 6.606 1.00 0.00 H new ATOM 0 HA ARG A 71 -8.663 6.134 8.709 1.00 0.00 H new ATOM 0 HB2 ARG A 71 -9.810 8.093 8.037 1.00 0.00 H new ATOM 0 HB3 ARG A 71 -8.126 8.383 7.646 1.00 0.00 H new ATOM 0 HG2 ARG A 71 -8.625 7.749 5.247 1.00 0.00 H new ATOM 0 HG3 ARG A 71 -10.318 7.603 5.673 1.00 0.00 H new ATOM 0 HD2 ARG A 71 -9.992 9.788 4.685 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -10.313 10.018 6.392 1.00 0.00 H new ATOM 0 HE ARG A 71 -7.502 9.822 6.102 1.00 0.00 H new ATOM 0 HH11 ARG A 71 -9.996 12.078 5.023 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -8.873 13.442 5.063 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -6.178 11.602 6.172 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -6.800 13.183 5.687 1.00 0.00 H new ATOM 797 N ASN A 72 -9.624 4.824 5.902 1.00 0.00 N ATOM 798 CA ASN A 72 -10.577 3.875 5.315 1.00 0.00 C ATOM 799 C ASN A 72 -10.509 2.464 5.952 1.00 0.00 C ATOM 800 O ASN A 72 -11.420 1.656 5.764 1.00 0.00 O ATOM 801 CB ASN A 72 -10.362 3.825 3.790 1.00 0.00 C ATOM 802 CG ASN A 72 -11.688 3.695 3.056 1.00 0.00 C ATOM 803 OD1 ASN A 72 -12.254 2.623 2.894 1.00 0.00 O ATOM 804 ND2 ASN A 72 -12.255 4.801 2.622 1.00 0.00 N ATOM 0 H ASN A 72 -8.816 5.011 5.309 1.00 0.00 H new ATOM 0 HA ASN A 72 -11.584 4.233 5.531 1.00 0.00 H new ATOM 0 HB2 ASN A 72 -9.848 4.728 3.462 1.00 0.00 H new ATOM 0 HB3 ASN A 72 -9.718 2.982 3.537 1.00 0.00 H new ATOM 0 HD21 ASN A 72 -13.160 4.760 2.154 1.00 0.00 H new ATOM 0 HD22 ASN A 72 -11.789 5.699 2.754 1.00 0.00 H new ATOM 811 N CYS A 73 -9.457 2.176 6.726 1.00 0.00 N ATOM 812 CA CYS A 73 -9.199 0.902 7.406 1.00 0.00 C ATOM 813 C CYS A 73 -9.266 1.026 8.949 1.00 0.00 C ATOM 814 O CYS A 73 -9.286 2.140 9.486 1.00 0.00 O ATOM 815 CB CYS A 73 -7.863 0.350 6.874 1.00 0.00 C ATOM 816 SG CYS A 73 -8.109 -1.024 5.709 1.00 0.00 S ATOM 0 H CYS A 73 -8.724 2.862 6.904 1.00 0.00 H new ATOM 0 HA CYS A 73 -9.987 0.184 7.179 1.00 0.00 H new ATOM 0 HB2 CYS A 73 -7.311 1.150 6.380 1.00 0.00 H new ATOM 0 HB3 CYS A 73 -7.252 0.011 7.711 1.00 0.00 H new ATOM 821 N PRO A 74 -9.330 -0.098 9.695 1.00 0.00 N ATOM 822 CA PRO A 74 -9.450 -0.078 11.158 1.00 0.00 C ATOM 823 C PRO A 74 -8.151 0.331 11.885 1.00 0.00 C ATOM 824 O PRO A 74 -8.209 0.740 13.050 1.00 0.00 O ATOM 825 CB PRO A 74 -9.892 -1.495 11.543 1.00 0.00 C ATOM 826 CG PRO A 74 -9.301 -2.360 10.432 1.00 0.00 C ATOM 827 CD PRO A 74 -9.427 -1.465 9.201 1.00 0.00 C ATOM 0 HA PRO A 74 -10.167 0.682 11.468 1.00 0.00 H new ATOM 0 HB2 PRO A 74 -9.511 -1.783 12.523 1.00 0.00 H new ATOM 0 HB3 PRO A 74 -10.978 -1.580 11.585 1.00 0.00 H new ATOM 0 HG2 PRO A 74 -8.263 -2.625 10.635 1.00 0.00 H new ATOM 0 HG3 PRO A 74 -9.850 -3.294 10.311 1.00 0.00 H new ATOM 0 HD2 PRO A 74 -8.638 -1.678 8.480 1.00 0.00 H new ATOM 0 HD3 PRO A 74 -10.377 -1.631 8.692 1.00 0.00 H new ATOM 835 N GLY A 75 -6.997 0.264 11.204 1.00 0.00 N ATOM 836 CA GLY A 75 -5.662 0.589 11.737 1.00 0.00 C ATOM 837 C GLY A 75 -5.001 -0.527 12.560 1.00 0.00 C ATOM 838 O GLY A 75 -3.795 -0.376 12.859 1.00 0.00 O ATOM 839 OXT GLY A 75 -5.669 -1.522 12.924 1.00 0.00 O ATOM 0 H GLY A 75 -6.965 -0.030 10.228 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -5.007 0.842 10.904 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -5.743 1.480 12.360 1.00 0.00 H new