USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 403 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 16 CYS SG : rot -156:sc= -0.259 USER MOD Set 1.2: A 22 CYS SG : rot -115:sc= -5.95! USER MOD Set 1.3: A 37 CYS SG : rot 108:sc= -1.09! USER MOD Set 1.4: A 47 CYS SG : rot -50:sc= 0.325 USER MOD Set 2.1: A 26 CYS SG : rot 93:sc= -1.39! USER MOD Set 2.2: A 30 LYS NZ :NH3+ -134:sc= 0.0468 (180deg=-1.57!) USER MOD Set 3.1: A 14 SER OG : rot -31:sc= 0.276 USER MOD Set 3.2: A 17 GLN : amide:sc= -1.55 K(o=-1.3,f=-2.6!) USER MOD Set 4.1: A 6 LYS NZ :NH3+ -178:sc= 0.0375 (180deg=0.0369) USER MOD Set 4.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.564) USER MOD Single : A 4 CYS SG : rot 141:sc= -2.48! USER MOD Single : A 5 LYS NZ :NH3+ 173:sc= -2.5! (180deg=-2.77!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= -3.01! C(o=-3!,f=-8!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -164:sc= -0.035 (180deg=-0.377) USER MOD Single : A 20 ASN : amide:sc=-0.00483 K(o=-0.0048,f=-0.71) USER MOD Single : A 21 GLN : amide:sc= -0.131 X(o=-0.13,f=-0.6!) USER MOD Single : A 23 ASN : amide:sc= -4.85! C(o=-4.8!,f=-13!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.0125 X(o=-0.013,f=-0.009) USER MOD Single : A 34 SER OG : rot -102:sc= 0.11 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.264 X(o=-0.26,f=-0.55) USER MOD Single : A 46 GLN : amide:sc= -0.284 X(o=-0.28,f=-0.4) USER MOD Single : A 49 CYS SG : rot 134:sc= -4.18! USER MOD Single : A 52 CYS SG : rot 180:sc= -2.46! USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 -6.823 -8.090 12.127 1.00 1.00 N ATOM 2 CA ASP A 2 -6.194 -7.220 11.141 1.00 1.00 C ATOM 3 C ASP A 2 -7.076 -6.010 10.852 1.00 1.00 C ATOM 4 O ASP A 2 -7.459 -5.768 9.707 1.00 1.00 O ATOM 5 CB ASP A 2 -5.946 -7.994 9.844 1.00 1.00 C ATOM 6 CG ASP A 2 -7.270 -8.486 9.269 1.00 1.00 C ATOM 7 OD1 ASP A 2 -8.301 -8.020 9.725 1.00 1.00 O ATOM 8 OD2 ASP A 2 -7.233 -9.320 8.380 1.00 1.00 O ATOM 0 HA ASP A 2 -5.243 -6.873 11.545 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -5.441 -7.354 9.120 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -5.287 -8.840 10.036 1.00 1.00 H new ATOM 13 N LYS A 3 -7.394 -5.253 11.897 1.00 1.00 N ATOM 14 CA LYS A 3 -8.234 -4.071 11.743 1.00 1.00 C ATOM 15 C LYS A 3 -7.410 -2.891 11.239 1.00 1.00 C ATOM 16 O LYS A 3 -6.182 -2.895 11.331 1.00 1.00 O ATOM 17 CB LYS A 3 -8.881 -3.711 13.082 1.00 1.00 C ATOM 18 CG LYS A 3 -9.539 -4.955 13.681 1.00 1.00 C ATOM 19 CD LYS A 3 -10.675 -5.422 12.769 1.00 1.00 C ATOM 20 CE LYS A 3 -11.604 -6.356 13.548 1.00 1.00 C ATOM 21 NZ LYS A 3 -10.791 -7.297 14.369 1.00 1.00 N ATOM 0 H LYS A 3 -7.086 -5.435 12.852 1.00 1.00 H new ATOM 0 HA LYS A 3 -9.012 -4.294 11.013 1.00 1.00 H new ATOM 0 HB2 LYS A 3 -8.130 -3.318 13.767 1.00 1.00 H new ATOM 0 HB3 LYS A 3 -9.624 -2.926 12.940 1.00 1.00 H new ATOM 0 HG2 LYS A 3 -8.802 -5.749 13.797 1.00 1.00 H new ATOM 0 HG3 LYS A 3 -9.925 -4.732 14.675 1.00 1.00 H new ATOM 0 HD2 LYS A 3 -11.234 -4.563 12.397 1.00 1.00 H new ATOM 0 HD3 LYS A 3 -10.269 -5.938 11.899 1.00 1.00 H new ATOM 0 HE2 LYS A 3 -12.266 -5.775 14.190 1.00 1.00 H new ATOM 0 HE3 LYS A 3 -12.238 -6.913 12.858 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 -11.378 -8.108 14.651 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 -9.981 -7.634 13.811 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 -10.446 -6.807 15.219 1.00 1.00 H new ATOM 35 N CYS A 4 -8.093 -1.883 10.708 1.00 1.00 N ATOM 36 CA CYS A 4 -7.413 -0.700 10.194 1.00 1.00 C ATOM 37 C CYS A 4 -6.653 -1.033 8.914 1.00 1.00 C ATOM 38 O CYS A 4 -6.182 -0.140 8.210 1.00 1.00 O ATOM 39 CB CYS A 4 -6.437 -0.163 11.242 1.00 1.00 C ATOM 40 SG CYS A 4 -7.108 -0.450 12.898 1.00 1.00 S ATOM 0 H CYS A 4 -9.109 -1.861 10.622 1.00 1.00 H new ATOM 0 HA CYS A 4 -8.163 0.059 9.972 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -5.470 -0.656 11.140 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -6.270 0.903 11.086 1.00 1.00 H new ATOM 0 HG CYS A 4 -6.147 -0.798 13.701 1.00 1.00 H new ATOM 45 N LYS A 5 -6.535 -2.325 8.620 1.00 1.00 N ATOM 46 CA LYS A 5 -5.828 -2.763 7.422 1.00 1.00 C ATOM 47 C LYS A 5 -6.804 -3.085 6.292 1.00 1.00 C ATOM 48 O LYS A 5 -7.818 -3.748 6.504 1.00 1.00 O ATOM 49 CB LYS A 5 -4.995 -4.009 7.729 1.00 1.00 C ATOM 50 CG LYS A 5 -4.015 -3.710 8.864 1.00 1.00 C ATOM 51 CD LYS A 5 -2.900 -2.799 8.348 1.00 1.00 C ATOM 52 CE LYS A 5 -1.692 -2.891 9.284 1.00 1.00 C ATOM 53 NZ LYS A 5 -2.081 -2.421 10.644 1.00 1.00 N ATOM 0 H LYS A 5 -6.916 -3.080 9.190 1.00 1.00 H new ATOM 0 HA LYS A 5 -5.177 -1.948 7.105 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -5.649 -4.835 8.009 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -4.450 -4.322 6.838 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -4.537 -3.231 9.692 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -3.592 -4.638 9.248 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -2.614 -3.092 7.338 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -3.253 -1.769 8.293 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -1.333 -3.919 9.332 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -0.873 -2.284 8.898 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -1.299 -2.593 11.308 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -2.291 -1.403 10.613 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -2.925 -2.939 10.962 1.00 1.00 H new ATOM 67 N LYS A 6 -6.479 -2.621 5.089 1.00 1.00 N ATOM 68 CA LYS A 6 -7.318 -2.881 3.926 1.00 1.00 C ATOM 69 C LYS A 6 -6.447 -2.950 2.677 1.00 1.00 C ATOM 70 O LYS A 6 -5.726 -2.005 2.359 1.00 1.00 O ATOM 71 CB LYS A 6 -8.374 -1.782 3.770 1.00 1.00 C ATOM 72 CG LYS A 6 -9.409 -1.910 4.892 1.00 1.00 C ATOM 73 CD LYS A 6 -10.641 -1.073 4.548 1.00 1.00 C ATOM 74 CE LYS A 6 -10.297 0.412 4.663 1.00 1.00 C ATOM 75 NZ LYS A 6 -11.548 1.219 4.596 1.00 1.00 N ATOM 0 H LYS A 6 -5.645 -2.066 4.895 1.00 1.00 H new ATOM 0 HA LYS A 6 -7.831 -3.833 4.064 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -7.902 -0.800 3.806 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -8.862 -1.866 2.799 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -9.691 -2.955 5.023 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -8.980 -1.574 5.836 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -10.978 -1.302 3.537 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -11.461 -1.320 5.222 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -9.778 0.604 5.602 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -9.621 0.703 3.859 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -11.311 2.231 4.640 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -12.043 1.018 3.704 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -12.164 0.972 5.397 1.00 1.00 H new ATOM 89 N VAL A 7 -6.506 -4.081 1.984 1.00 1.00 N ATOM 90 CA VAL A 7 -5.710 -4.269 0.774 1.00 1.00 C ATOM 91 C VAL A 7 -6.406 -3.674 -0.448 1.00 1.00 C ATOM 92 O VAL A 7 -7.623 -3.777 -0.598 1.00 1.00 O ATOM 93 CB VAL A 7 -5.465 -5.760 0.543 1.00 1.00 C ATOM 94 CG1 VAL A 7 -6.801 -6.506 0.556 1.00 1.00 C ATOM 95 CG2 VAL A 7 -4.784 -5.957 -0.813 1.00 1.00 C ATOM 0 H VAL A 7 -7.092 -4.877 2.235 1.00 1.00 H new ATOM 0 HA VAL A 7 -4.760 -3.753 0.913 1.00 1.00 H new ATOM 0 HB VAL A 7 -4.825 -6.151 1.334 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -6.626 -7.569 0.391 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -7.288 -6.364 1.521 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -7.443 -6.117 -0.235 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -4.608 -7.020 -0.981 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -5.426 -5.566 -1.603 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -3.832 -5.426 -0.823 1.00 1.00 H new ATOM 105 N TYR A 8 -5.614 -3.060 -1.325 1.00 1.00 N ATOM 106 CA TYR A 8 -6.154 -2.447 -2.532 1.00 1.00 C ATOM 107 C TYR A 8 -5.652 -3.183 -3.770 1.00 1.00 C ATOM 108 O TYR A 8 -4.612 -2.836 -4.331 1.00 1.00 O ATOM 109 CB TYR A 8 -5.741 -0.975 -2.607 1.00 1.00 C ATOM 110 CG TYR A 8 -6.770 -0.130 -1.894 1.00 1.00 C ATOM 111 CD1 TYR A 8 -7.868 0.381 -2.597 1.00 1.00 C ATOM 112 CD2 TYR A 8 -6.626 0.142 -0.528 1.00 1.00 C ATOM 113 CE1 TYR A 8 -8.821 1.163 -1.935 1.00 1.00 C ATOM 114 CE2 TYR A 8 -7.580 0.925 0.134 1.00 1.00 C ATOM 115 CZ TYR A 8 -8.678 1.434 -0.569 1.00 1.00 C ATOM 116 OH TYR A 8 -9.618 2.206 0.084 1.00 1.00 O ATOM 0 H TYR A 8 -4.603 -2.975 -1.222 1.00 1.00 H new ATOM 0 HA TYR A 8 -7.241 -2.513 -2.496 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -4.761 -0.837 -2.150 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -5.655 -0.662 -3.648 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -7.979 0.171 -3.651 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -5.780 -0.252 0.015 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -9.667 1.558 -2.478 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -7.468 1.136 1.187 1.00 1.00 H new ATOM 0 HH TYR A 8 -9.369 2.296 1.028 1.00 1.00 H new ATOM 126 N GLU A 9 -6.396 -4.203 -4.187 1.00 1.00 N ATOM 127 CA GLU A 9 -6.032 -4.965 -5.376 1.00 1.00 C ATOM 128 C GLU A 9 -6.268 -4.137 -6.630 1.00 1.00 C ATOM 129 O GLU A 9 -6.999 -3.146 -6.606 1.00 1.00 O ATOM 130 CB GLU A 9 -6.855 -6.252 -5.446 1.00 1.00 C ATOM 131 CG GLU A 9 -6.571 -7.102 -4.206 1.00 1.00 C ATOM 132 CD GLU A 9 -7.482 -6.677 -3.061 1.00 1.00 C ATOM 133 OE1 GLU A 9 -8.169 -5.681 -3.214 1.00 1.00 O ATOM 134 OE2 GLU A 9 -7.480 -7.355 -2.046 1.00 1.00 O ATOM 0 H GLU A 9 -7.248 -4.519 -3.723 1.00 1.00 H new ATOM 0 HA GLU A 9 -4.974 -5.218 -5.314 1.00 1.00 H new ATOM 0 HB2 GLU A 9 -7.917 -6.015 -5.503 1.00 1.00 H new ATOM 0 HB3 GLU A 9 -6.604 -6.809 -6.348 1.00 1.00 H new ATOM 0 HG2 GLU A 9 -6.728 -8.156 -4.434 1.00 1.00 H new ATOM 0 HG3 GLU A 9 -5.527 -6.992 -3.911 1.00 1.00 H new ATOM 141 N ASN A 10 -5.650 -4.551 -7.729 1.00 1.00 N ATOM 142 CA ASN A 10 -5.805 -3.841 -8.989 1.00 1.00 C ATOM 143 C ASN A 10 -5.080 -2.505 -8.921 1.00 1.00 C ATOM 144 O ASN A 10 -5.113 -1.723 -9.873 1.00 1.00 O ATOM 145 CB ASN A 10 -7.288 -3.605 -9.286 1.00 1.00 C ATOM 146 CG ASN A 10 -8.109 -4.803 -8.822 1.00 1.00 C ATOM 147 OD1 ASN A 10 -7.550 -5.835 -8.451 1.00 1.00 O ATOM 148 ND2 ASN A 10 -9.412 -4.726 -8.819 1.00 1.00 N ATOM 0 H ASN A 10 -5.042 -5.369 -7.772 1.00 1.00 H new ATOM 0 HA ASN A 10 -5.376 -4.447 -9.787 1.00 1.00 H new ATOM 0 HB2 ASN A 10 -7.629 -2.702 -8.780 1.00 1.00 H new ATOM 0 HB3 ASN A 10 -7.433 -3.446 -10.355 1.00 1.00 H new ATOM 0 HD21 ASN A 10 -9.969 -5.522 -8.509 1.00 1.00 H new ATOM 0 HD22 ASN A 10 -9.873 -3.870 -9.127 1.00 1.00 H new ATOM 155 N TYR A 11 -4.431 -2.239 -7.788 1.00 1.00 N ATOM 156 CA TYR A 11 -3.709 -0.981 -7.638 1.00 1.00 C ATOM 157 C TYR A 11 -2.188 -1.167 -7.579 1.00 1.00 C ATOM 158 O TYR A 11 -1.441 -0.215 -7.798 1.00 1.00 O ATOM 159 CB TYR A 11 -4.184 -0.263 -6.370 1.00 1.00 C ATOM 160 CG TYR A 11 -5.339 0.650 -6.713 1.00 1.00 C ATOM 161 CD1 TYR A 11 -5.096 1.977 -7.092 1.00 1.00 C ATOM 162 CD2 TYR A 11 -6.653 0.171 -6.651 1.00 1.00 C ATOM 163 CE1 TYR A 11 -6.166 2.823 -7.408 1.00 1.00 C ATOM 164 CE2 TYR A 11 -7.723 1.017 -6.969 1.00 1.00 C ATOM 165 CZ TYR A 11 -7.479 2.343 -7.347 1.00 1.00 C ATOM 166 OH TYR A 11 -8.533 3.177 -7.660 1.00 1.00 O ATOM 0 H TYR A 11 -4.391 -2.861 -6.981 1.00 1.00 H new ATOM 0 HA TYR A 11 -3.926 -0.383 -8.523 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -4.492 -0.992 -5.620 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -3.366 0.313 -5.937 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -4.083 2.347 -7.140 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -6.842 -0.851 -6.358 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -5.978 3.846 -7.699 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -8.736 0.647 -6.923 1.00 1.00 H new ATOM 0 HH TYR A 11 -9.377 2.687 -7.568 1.00 1.00 H new ATOM 176 N PRO A 12 -1.716 -2.359 -7.322 1.00 1.00 N ATOM 177 CA PRO A 12 -0.262 -2.661 -7.244 1.00 1.00 C ATOM 178 C PRO A 12 0.455 -2.038 -8.439 1.00 1.00 C ATOM 179 O PRO A 12 0.056 -2.254 -9.584 1.00 1.00 O ATOM 180 CB PRO A 12 -0.208 -4.199 -7.299 1.00 1.00 C ATOM 181 CG PRO A 12 -1.509 -4.680 -6.718 1.00 1.00 C ATOM 182 CD PRO A 12 -2.545 -3.601 -7.039 1.00 1.00 C ATOM 0 HA PRO A 12 0.222 -2.264 -6.352 1.00 1.00 H new ATOM 0 HB2 PRO A 12 -0.085 -4.549 -8.324 1.00 1.00 H new ATOM 0 HB3 PRO A 12 0.639 -4.580 -6.729 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -1.798 -5.638 -7.151 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -1.423 -4.829 -5.642 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -3.154 -3.878 -7.900 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -3.227 -3.443 -6.203 1.00 1.00 H new ATOM 190 N VAL A 13 1.487 -1.246 -8.176 1.00 1.00 N ATOM 191 CA VAL A 13 2.235 -0.614 -9.260 1.00 1.00 C ATOM 192 C VAL A 13 3.738 -0.767 -9.064 1.00 1.00 C ATOM 193 O VAL A 13 4.242 -0.663 -7.946 1.00 1.00 O ATOM 194 CB VAL A 13 1.893 0.874 -9.312 1.00 1.00 C ATOM 195 CG1 VAL A 13 2.378 1.471 -10.633 1.00 1.00 C ATOM 196 CG2 VAL A 13 0.380 1.057 -9.192 1.00 1.00 C ATOM 0 H VAL A 13 1.823 -1.027 -7.238 1.00 1.00 H new ATOM 0 HA VAL A 13 1.956 -1.105 -10.192 1.00 1.00 H new ATOM 0 HB VAL A 13 2.387 1.384 -8.485 1.00 1.00 H new ATOM 0 HG11 VAL A 13 2.132 2.532 -10.665 1.00 1.00 H new ATOM 0 HG12 VAL A 13 3.458 1.347 -10.714 1.00 1.00 H new ATOM 0 HG13 VAL A 13 1.891 0.960 -11.464 1.00 1.00 H new ATOM 0 HG21 VAL A 13 0.138 2.119 -9.229 1.00 1.00 H new ATOM 0 HG22 VAL A 13 -0.115 0.543 -10.016 1.00 1.00 H new ATOM 0 HG23 VAL A 13 0.037 0.640 -8.245 1.00 1.00 H new ATOM 206 N SER A 14 4.453 -0.993 -10.163 1.00 1.00 N ATOM 207 CA SER A 14 5.902 -1.113 -10.096 1.00 1.00 C ATOM 208 C SER A 14 6.470 0.085 -9.347 1.00 1.00 C ATOM 209 O SER A 14 7.498 -0.014 -8.677 1.00 1.00 O ATOM 210 CB SER A 14 6.488 -1.170 -11.507 1.00 1.00 C ATOM 211 OG SER A 14 7.868 -1.502 -11.432 1.00 1.00 O ATOM 0 H SER A 14 4.057 -1.095 -11.098 1.00 1.00 H new ATOM 0 HA SER A 14 6.166 -2.030 -9.570 1.00 1.00 H new ATOM 0 HB2 SER A 14 5.956 -1.911 -12.104 1.00 1.00 H new ATOM 0 HB3 SER A 14 6.360 -0.209 -12.005 1.00 1.00 H new ATOM 0 HG SER A 14 8.246 -1.145 -10.601 1.00 1.00 H new ATOM 217 N LYS A 15 5.779 1.217 -9.461 1.00 1.00 N ATOM 218 CA LYS A 15 6.201 2.435 -8.781 1.00 1.00 C ATOM 219 C LYS A 15 6.123 2.244 -7.272 1.00 1.00 C ATOM 220 O LYS A 15 6.843 2.894 -6.514 1.00 1.00 O ATOM 221 CB LYS A 15 5.305 3.607 -9.195 1.00 1.00 C ATOM 222 CG LYS A 15 5.478 3.886 -10.690 1.00 1.00 C ATOM 223 CD LYS A 15 4.679 5.134 -11.073 1.00 1.00 C ATOM 224 CE LYS A 15 4.726 5.328 -12.590 1.00 1.00 C ATOM 225 NZ LYS A 15 6.136 5.552 -13.019 1.00 1.00 N ATOM 0 H LYS A 15 4.929 1.314 -10.016 1.00 1.00 H new ATOM 0 HA LYS A 15 7.231 2.653 -9.064 1.00 1.00 H new ATOM 0 HB2 LYS A 15 4.263 3.375 -8.977 1.00 1.00 H new ATOM 0 HB3 LYS A 15 5.562 4.495 -8.617 1.00 1.00 H new ATOM 0 HG2 LYS A 15 6.533 4.031 -10.924 1.00 1.00 H new ATOM 0 HG3 LYS A 15 5.137 3.030 -11.272 1.00 1.00 H new ATOM 0 HD2 LYS A 15 3.646 5.033 -10.741 1.00 1.00 H new ATOM 0 HD3 LYS A 15 5.091 6.010 -10.571 1.00 1.00 H new ATOM 0 HE2 LYS A 15 4.317 4.451 -13.092 1.00 1.00 H new ATOM 0 HE3 LYS A 15 4.108 6.178 -12.878 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 6.148 5.947 -13.981 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 6.596 6.218 -12.366 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 6.649 4.648 -13.010 1.00 1.00 H new ATOM 239 N CYS A 16 5.244 1.343 -6.842 1.00 1.00 N ATOM 240 CA CYS A 16 5.075 1.075 -5.421 1.00 1.00 C ATOM 241 C CYS A 16 6.356 0.489 -4.839 1.00 1.00 C ATOM 242 O CYS A 16 6.612 0.598 -3.640 1.00 1.00 O ATOM 243 CB CYS A 16 3.912 0.102 -5.205 1.00 1.00 C ATOM 244 SG CYS A 16 2.397 0.817 -5.892 1.00 1.00 S ATOM 0 H CYS A 16 4.643 0.791 -7.454 1.00 1.00 H new ATOM 0 HA CYS A 16 4.854 2.013 -4.912 1.00 1.00 H new ATOM 0 HB2 CYS A 16 4.127 -0.852 -5.685 1.00 1.00 H new ATOM 0 HB3 CYS A 16 3.783 -0.098 -4.141 1.00 1.00 H new ATOM 0 HG CYS A 16 1.364 0.288 -5.307 1.00 1.00 H new ATOM 249 N GLN A 17 7.165 -0.125 -5.699 1.00 1.00 N ATOM 250 CA GLN A 17 8.426 -0.704 -5.257 1.00 1.00 C ATOM 251 C GLN A 17 9.151 0.271 -4.336 1.00 1.00 C ATOM 252 O GLN A 17 10.094 -0.100 -3.638 1.00 1.00 O ATOM 253 CB GLN A 17 9.307 -1.025 -6.468 1.00 1.00 C ATOM 254 CG GLN A 17 9.784 0.278 -7.110 1.00 1.00 C ATOM 255 CD GLN A 17 10.295 0.011 -8.521 1.00 1.00 C ATOM 256 OE1 GLN A 17 9.701 -0.777 -9.258 1.00 1.00 O ATOM 257 NE2 GLN A 17 11.367 0.622 -8.944 1.00 1.00 N ATOM 0 H GLN A 17 6.971 -0.233 -6.695 1.00 1.00 H new ATOM 0 HA GLN A 17 8.220 -1.625 -4.712 1.00 1.00 H new ATOM 0 HB2 GLN A 17 10.163 -1.626 -6.160 1.00 1.00 H new ATOM 0 HB3 GLN A 17 8.747 -1.616 -7.192 1.00 1.00 H new ATOM 0 HG2 GLN A 17 8.966 0.998 -7.141 1.00 1.00 H new ATOM 0 HG3 GLN A 17 10.576 0.721 -6.506 1.00 1.00 H new ATOM 0 HE21 GLN A 17 11.857 1.274 -8.332 1.00 1.00 H new ATOM 0 HE22 GLN A 17 11.715 0.448 -9.887 1.00 1.00 H new ATOM 266 N LEU A 18 8.697 1.521 -4.343 1.00 1.00 N ATOM 267 CA LEU A 18 9.284 2.546 -3.488 1.00 1.00 C ATOM 268 C LEU A 18 8.370 2.833 -2.303 1.00 1.00 C ATOM 269 O LEU A 18 7.334 3.481 -2.451 1.00 1.00 O ATOM 270 CB LEU A 18 9.504 3.835 -4.285 1.00 1.00 C ATOM 271 CG LEU A 18 10.372 3.542 -5.510 1.00 1.00 C ATOM 272 CD1 LEU A 18 10.583 4.832 -6.306 1.00 1.00 C ATOM 273 CD2 LEU A 18 11.727 3.000 -5.052 1.00 1.00 C ATOM 0 H LEU A 18 7.928 1.847 -4.929 1.00 1.00 H new ATOM 0 HA LEU A 18 10.243 2.181 -3.120 1.00 1.00 H new ATOM 0 HB2 LEU A 18 8.545 4.249 -4.597 1.00 1.00 H new ATOM 0 HB3 LEU A 18 9.986 4.585 -3.657 1.00 1.00 H new ATOM 0 HG LEU A 18 9.876 2.803 -6.140 1.00 1.00 H new ATOM 0 HD11 LEU A 18 11.202 4.624 -7.179 1.00 1.00 H new ATOM 0 HD12 LEU A 18 9.618 5.222 -6.630 1.00 1.00 H new ATOM 0 HD13 LEU A 18 11.080 5.570 -5.677 1.00 1.00 H new ATOM 0 HD21 LEU A 18 12.348 2.790 -5.923 1.00 1.00 H new ATOM 0 HD22 LEU A 18 12.222 3.741 -4.424 1.00 1.00 H new ATOM 0 HD23 LEU A 18 11.578 2.082 -4.483 1.00 1.00 H new ATOM 285 N ALA A 19 8.756 2.343 -1.129 1.00 1.00 N ATOM 286 CA ALA A 19 7.960 2.559 0.074 1.00 1.00 C ATOM 287 C ALA A 19 7.537 4.020 0.177 1.00 1.00 C ATOM 288 O ALA A 19 6.621 4.360 0.925 1.00 1.00 O ATOM 289 CB ALA A 19 8.764 2.165 1.312 1.00 1.00 C ATOM 0 H ALA A 19 9.607 1.799 -0.985 1.00 1.00 H new ATOM 0 HA ALA A 19 7.066 1.938 0.014 1.00 1.00 H new ATOM 0 HB1 ALA A 19 8.161 2.330 2.205 1.00 1.00 H new ATOM 0 HB2 ALA A 19 9.038 1.112 1.248 1.00 1.00 H new ATOM 0 HB3 ALA A 19 9.668 2.772 1.367 1.00 1.00 H new ATOM 295 N ASN A 20 8.204 4.879 -0.586 1.00 1.00 N ATOM 296 CA ASN A 20 7.888 6.302 -0.570 1.00 1.00 C ATOM 297 C ASN A 20 6.669 6.573 -1.444 1.00 1.00 C ATOM 298 O ASN A 20 5.718 7.228 -1.018 1.00 1.00 O ATOM 299 CB ASN A 20 9.082 7.112 -1.080 1.00 1.00 C ATOM 300 CG ASN A 20 10.253 6.977 -0.112 1.00 1.00 C ATOM 301 OD1 ASN A 20 10.062 7.011 1.104 1.00 1.00 O ATOM 302 ND2 ASN A 20 11.461 6.823 -0.582 1.00 1.00 N ATOM 0 H ASN A 20 8.961 4.618 -1.218 1.00 1.00 H new ATOM 0 HA ASN A 20 7.668 6.602 0.454 1.00 1.00 H new ATOM 0 HB2 ASN A 20 9.375 6.761 -2.070 1.00 1.00 H new ATOM 0 HB3 ASN A 20 8.803 8.161 -1.183 1.00 1.00 H new ATOM 0 HD21 ASN A 20 12.249 6.730 0.058 1.00 1.00 H new ATOM 0 HD22 ASN A 20 11.616 6.795 -1.590 1.00 1.00 H new ATOM 309 N GLN A 21 6.703 6.054 -2.667 1.00 1.00 N ATOM 310 CA GLN A 21 5.590 6.225 -3.593 1.00 1.00 C ATOM 311 C GLN A 21 4.317 5.614 -3.013 1.00 1.00 C ATOM 312 O GLN A 21 3.224 6.153 -3.178 1.00 1.00 O ATOM 313 CB GLN A 21 5.916 5.545 -4.924 1.00 1.00 C ATOM 314 CG GLN A 21 7.055 6.293 -5.618 1.00 1.00 C ATOM 315 CD GLN A 21 6.557 7.641 -6.128 1.00 1.00 C ATOM 316 OE1 GLN A 21 5.379 7.786 -6.451 1.00 1.00 O ATOM 317 NE2 GLN A 21 7.391 8.640 -6.217 1.00 1.00 N ATOM 0 H GLN A 21 7.485 5.514 -3.038 1.00 1.00 H new ATOM 0 HA GLN A 21 5.432 7.291 -3.754 1.00 1.00 H new ATOM 0 HB2 GLN A 21 6.200 4.507 -4.753 1.00 1.00 H new ATOM 0 HB3 GLN A 21 5.033 5.533 -5.563 1.00 1.00 H new ATOM 0 HG2 GLN A 21 7.881 6.440 -4.923 1.00 1.00 H new ATOM 0 HG3 GLN A 21 7.439 5.700 -6.448 1.00 1.00 H new ATOM 0 HE21 GLN A 21 8.367 8.515 -5.948 1.00 1.00 H new ATOM 0 HE22 GLN A 21 7.067 9.546 -6.556 1.00 1.00 H new ATOM 326 N CYS A 22 4.475 4.478 -2.342 1.00 1.00 N ATOM 327 CA CYS A 22 3.339 3.764 -1.766 1.00 1.00 C ATOM 328 C CYS A 22 2.508 4.664 -0.856 1.00 1.00 C ATOM 329 O CYS A 22 1.318 4.872 -1.092 1.00 1.00 O ATOM 330 CB CYS A 22 3.837 2.566 -0.960 1.00 1.00 C ATOM 331 SG CYS A 22 4.660 1.397 -2.070 1.00 1.00 S ATOM 0 H CYS A 22 5.378 4.031 -2.183 1.00 1.00 H new ATOM 0 HA CYS A 22 2.707 3.432 -2.590 1.00 1.00 H new ATOM 0 HB2 CYS A 22 4.528 2.897 -0.185 1.00 1.00 H new ATOM 0 HB3 CYS A 22 3.002 2.080 -0.456 1.00 1.00 H new ATOM 0 HG CYS A 22 3.989 0.284 -2.103 1.00 1.00 H new ATOM 336 N ASN A 23 3.135 5.179 0.196 1.00 1.00 N ATOM 337 CA ASN A 23 2.424 6.007 1.168 1.00 1.00 C ATOM 338 C ASN A 23 1.979 7.335 0.557 1.00 1.00 C ATOM 339 O ASN A 23 0.862 7.790 0.799 1.00 1.00 O ATOM 340 CB ASN A 23 3.318 6.271 2.380 1.00 1.00 C ATOM 341 CG ASN A 23 4.343 7.352 2.055 1.00 1.00 C ATOM 342 OD1 ASN A 23 4.955 7.328 0.987 1.00 1.00 O ATOM 343 ND2 ASN A 23 4.570 8.302 2.920 1.00 1.00 N ATOM 0 H ASN A 23 4.125 5.041 0.398 1.00 1.00 H new ATOM 0 HA ASN A 23 1.532 5.464 1.479 1.00 1.00 H new ATOM 0 HB2 ASN A 23 2.709 6.581 3.229 1.00 1.00 H new ATOM 0 HB3 ASN A 23 3.828 5.353 2.672 1.00 1.00 H new ATOM 0 HD21 ASN A 23 5.256 9.028 2.712 1.00 1.00 H new ATOM 0 HD22 ASN A 23 4.061 8.319 3.804 1.00 1.00 H new ATOM 350 N TYR A 24 2.854 7.954 -0.226 1.00 1.00 N ATOM 351 CA TYR A 24 2.524 9.227 -0.861 1.00 1.00 C ATOM 352 C TYR A 24 1.386 9.054 -1.863 1.00 1.00 C ATOM 353 O TYR A 24 0.374 9.753 -1.795 1.00 1.00 O ATOM 354 CB TYR A 24 3.750 9.785 -1.579 1.00 1.00 C ATOM 355 CG TYR A 24 4.475 10.745 -0.668 1.00 1.00 C ATOM 356 CD1 TYR A 24 4.135 12.103 -0.670 1.00 1.00 C ATOM 357 CD2 TYR A 24 5.487 10.278 0.181 1.00 1.00 C ATOM 358 CE1 TYR A 24 4.806 12.994 0.176 1.00 1.00 C ATOM 359 CE2 TYR A 24 6.158 11.170 1.027 1.00 1.00 C ATOM 360 CZ TYR A 24 5.818 12.528 1.025 1.00 1.00 C ATOM 361 OH TYR A 24 6.479 13.406 1.859 1.00 1.00 O ATOM 0 H TYR A 24 3.788 7.601 -0.436 1.00 1.00 H new ATOM 0 HA TYR A 24 2.206 9.922 -0.084 1.00 1.00 H new ATOM 0 HB2 TYR A 24 4.415 8.972 -1.871 1.00 1.00 H new ATOM 0 HB3 TYR A 24 3.448 10.294 -2.494 1.00 1.00 H new ATOM 0 HD1 TYR A 24 3.355 12.463 -1.324 1.00 1.00 H new ATOM 0 HD2 TYR A 24 5.750 9.230 0.183 1.00 1.00 H new ATOM 0 HE1 TYR A 24 4.543 14.042 0.174 1.00 1.00 H new ATOM 0 HE2 TYR A 24 6.938 10.810 1.681 1.00 1.00 H new ATOM 0 HH TYR A 24 7.150 12.919 2.381 1.00 1.00 H new ATOM 371 N ASP A 25 1.562 8.124 -2.794 1.00 1.00 N ATOM 372 CA ASP A 25 0.547 7.872 -3.813 1.00 1.00 C ATOM 373 C ASP A 25 -0.759 7.395 -3.182 1.00 1.00 C ATOM 374 O ASP A 25 -1.840 7.844 -3.562 1.00 1.00 O ATOM 375 CB ASP A 25 1.052 6.817 -4.797 1.00 1.00 C ATOM 376 CG ASP A 25 2.340 7.295 -5.457 1.00 1.00 C ATOM 377 OD1 ASP A 25 2.681 8.452 -5.278 1.00 1.00 O ATOM 378 OD2 ASP A 25 2.966 6.496 -6.134 1.00 1.00 O ATOM 0 H ASP A 25 2.392 7.535 -2.866 1.00 1.00 H new ATOM 0 HA ASP A 25 0.355 8.807 -4.339 1.00 1.00 H new ATOM 0 HB2 ASP A 25 1.228 5.876 -4.276 1.00 1.00 H new ATOM 0 HB3 ASP A 25 0.294 6.624 -5.556 1.00 1.00 H new ATOM 383 N CYS A 26 -0.654 6.485 -2.220 1.00 1.00 N ATOM 384 CA CYS A 26 -1.840 5.965 -1.549 1.00 1.00 C ATOM 385 C CYS A 26 -2.606 7.101 -0.876 1.00 1.00 C ATOM 386 O CYS A 26 -3.833 7.167 -0.958 1.00 1.00 O ATOM 387 CB CYS A 26 -1.434 4.922 -0.507 1.00 1.00 C ATOM 388 SG CYS A 26 -0.895 3.412 -1.345 1.00 1.00 S ATOM 0 H CYS A 26 0.229 6.096 -1.890 1.00 1.00 H new ATOM 0 HA CYS A 26 -2.486 5.496 -2.291 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -0.630 5.311 0.118 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -2.274 4.705 0.152 1.00 1.00 H new ATOM 0 HG CYS A 26 0.393 3.449 -1.520 1.00 1.00 H new ATOM 393 N LYS A 27 -1.878 7.996 -0.220 1.00 1.00 N ATOM 394 CA LYS A 27 -2.503 9.133 0.443 1.00 1.00 C ATOM 395 C LYS A 27 -3.327 9.931 -0.561 1.00 1.00 C ATOM 396 O LYS A 27 -4.446 10.353 -0.270 1.00 1.00 O ATOM 397 CB LYS A 27 -1.426 10.032 1.058 1.00 1.00 C ATOM 398 CG LYS A 27 -0.950 9.429 2.381 1.00 1.00 C ATOM 399 CD LYS A 27 0.415 10.016 2.750 1.00 1.00 C ATOM 400 CE LYS A 27 0.280 11.523 2.971 1.00 1.00 C ATOM 401 NZ LYS A 27 1.506 12.038 3.645 1.00 1.00 N ATOM 0 H LYS A 27 -0.862 7.958 -0.133 1.00 1.00 H new ATOM 0 HA LYS A 27 -3.159 8.767 1.233 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -0.587 10.134 0.370 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -1.825 11.033 1.225 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -1.673 9.639 3.169 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -0.880 8.345 2.294 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.796 9.538 3.653 1.00 1.00 H new ATOM 0 HD3 LYS A 27 1.135 9.817 1.956 1.00 1.00 H new ATOM 0 HE2 LYS A 27 0.136 12.030 2.017 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -0.599 11.735 3.580 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 1.415 13.063 3.796 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 1.624 11.562 4.562 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 2.336 11.848 3.048 1.00 1.00 H new ATOM 415 N LEU A 28 -2.757 10.134 -1.745 1.00 1.00 N ATOM 416 CA LEU A 28 -3.431 10.885 -2.798 1.00 1.00 C ATOM 417 C LEU A 28 -4.600 10.095 -3.377 1.00 1.00 C ATOM 418 O LEU A 28 -5.667 10.650 -3.636 1.00 1.00 O ATOM 419 CB LEU A 28 -2.442 11.193 -3.927 1.00 1.00 C ATOM 420 CG LEU A 28 -1.299 12.055 -3.387 1.00 1.00 C ATOM 421 CD1 LEU A 28 -0.238 12.230 -4.475 1.00 1.00 C ATOM 422 CD2 LEU A 28 -1.841 13.429 -2.982 1.00 1.00 C ATOM 0 H LEU A 28 -1.831 9.789 -1.999 1.00 1.00 H new ATOM 0 HA LEU A 28 -3.810 11.809 -2.360 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -2.047 10.265 -4.341 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -2.951 11.713 -4.738 1.00 1.00 H new ATOM 0 HG LEU A 28 -0.856 11.568 -2.518 1.00 1.00 H new ATOM 0 HD11 LEU A 28 0.577 12.844 -4.093 1.00 1.00 H new ATOM 0 HD12 LEU A 28 0.149 11.253 -4.766 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -0.683 12.717 -5.342 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -1.026 14.043 -2.597 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -2.283 13.916 -3.851 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -2.600 13.307 -2.209 1.00 1.00 H new ATOM 434 N ASP A 29 -4.378 8.806 -3.614 1.00 1.00 N ATOM 435 CA ASP A 29 -5.407 7.962 -4.216 1.00 1.00 C ATOM 436 C ASP A 29 -6.183 7.138 -3.189 1.00 1.00 C ATOM 437 O ASP A 29 -7.407 7.235 -3.107 1.00 1.00 O ATOM 438 CB ASP A 29 -4.755 7.007 -5.216 1.00 1.00 C ATOM 439 CG ASP A 29 -4.186 7.787 -6.395 1.00 1.00 C ATOM 440 OD1 ASP A 29 -4.509 8.957 -6.516 1.00 1.00 O ATOM 441 OD2 ASP A 29 -3.436 7.203 -7.159 1.00 1.00 O ATOM 0 H ASP A 29 -3.504 8.326 -3.401 1.00 1.00 H new ATOM 0 HA ASP A 29 -6.117 8.629 -4.706 1.00 1.00 H new ATOM 0 HB2 ASP A 29 -3.961 6.443 -4.727 1.00 1.00 H new ATOM 0 HB3 ASP A 29 -5.489 6.283 -5.570 1.00 1.00 H new ATOM 446 N LYS A 30 -5.480 6.290 -2.446 1.00 1.00 N ATOM 447 CA LYS A 30 -6.145 5.415 -1.482 1.00 1.00 C ATOM 448 C LYS A 30 -6.421 6.100 -0.145 1.00 1.00 C ATOM 449 O LYS A 30 -6.981 5.488 0.765 1.00 1.00 O ATOM 450 CB LYS A 30 -5.282 4.174 -1.261 1.00 1.00 C ATOM 451 CG LYS A 30 -5.257 3.348 -2.550 1.00 1.00 C ATOM 452 CD LYS A 30 -4.293 2.172 -2.388 1.00 1.00 C ATOM 453 CE LYS A 30 -4.044 1.526 -3.752 1.00 1.00 C ATOM 454 NZ LYS A 30 -3.093 2.365 -4.534 1.00 1.00 N ATOM 0 H LYS A 30 -4.466 6.189 -2.489 1.00 1.00 H new ATOM 0 HA LYS A 30 -7.115 5.144 -1.899 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -4.270 4.465 -0.980 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -5.682 3.579 -0.440 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -6.258 2.982 -2.778 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -4.947 3.972 -3.388 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -3.352 2.516 -1.959 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -4.709 1.439 -1.697 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -3.638 0.523 -3.622 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -4.984 1.422 -4.294 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -3.449 2.481 -5.504 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -3.002 3.298 -4.084 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -2.162 1.902 -4.561 1.00 1.00 H new ATOM 468 N HIS A 31 -6.050 7.366 -0.032 1.00 1.00 N ATOM 469 CA HIS A 31 -6.299 8.111 1.199 1.00 1.00 C ATOM 470 C HIS A 31 -5.691 7.403 2.408 1.00 1.00 C ATOM 471 O HIS A 31 -6.031 7.708 3.552 1.00 1.00 O ATOM 472 CB HIS A 31 -7.805 8.262 1.407 1.00 1.00 C ATOM 473 CG HIS A 31 -8.440 8.766 0.137 1.00 1.00 C ATOM 474 ND1 HIS A 31 -9.297 7.984 -0.623 1.00 1.00 N ATOM 475 CD2 HIS A 31 -8.351 9.969 -0.520 1.00 1.00 C ATOM 476 CE1 HIS A 31 -9.686 8.718 -1.682 1.00 1.00 C ATOM 477 NE2 HIS A 31 -9.139 9.936 -1.667 1.00 1.00 N ATOM 0 H HIS A 31 -5.581 7.897 -0.766 1.00 1.00 H new ATOM 0 HA HIS A 31 -5.832 9.091 1.104 1.00 1.00 H new ATOM 0 HB2 HIS A 31 -8.242 7.304 1.689 1.00 1.00 H new ATOM 0 HB3 HIS A 31 -8.002 8.955 2.225 1.00 1.00 H new ATOM 0 HD2 HIS A 31 -7.759 10.812 -0.196 1.00 1.00 H new ATOM 0 HE1 HIS A 31 -10.358 8.365 -2.450 1.00 1.00 H new ATOM 0 HE2 HIS A 31 -9.270 10.682 -2.350 1.00 1.00 H new ATOM 485 N ALA A 32 -4.783 6.464 2.155 1.00 1.00 N ATOM 486 CA ALA A 32 -4.129 5.744 3.242 1.00 1.00 C ATOM 487 C ALA A 32 -3.245 6.697 4.036 1.00 1.00 C ATOM 488 O ALA A 32 -2.786 7.709 3.507 1.00 1.00 O ATOM 489 CB ALA A 32 -3.282 4.599 2.682 1.00 1.00 C ATOM 0 H ALA A 32 -4.487 6.187 1.219 1.00 1.00 H new ATOM 0 HA ALA A 32 -4.893 5.330 3.900 1.00 1.00 H new ATOM 0 HB1 ALA A 32 -2.799 4.069 3.503 1.00 1.00 H new ATOM 0 HB2 ALA A 32 -3.921 3.909 2.131 1.00 1.00 H new ATOM 0 HB3 ALA A 32 -2.522 5.002 2.013 1.00 1.00 H new ATOM 495 N ARG A 33 -3.008 6.377 5.304 1.00 1.00 N ATOM 496 CA ARG A 33 -2.183 7.236 6.149 1.00 1.00 C ATOM 497 C ARG A 33 -0.697 6.986 5.911 1.00 1.00 C ATOM 498 O ARG A 33 0.097 7.925 5.859 1.00 1.00 O ATOM 499 CB ARG A 33 -2.497 6.983 7.623 1.00 1.00 C ATOM 500 CG ARG A 33 -4.005 7.115 7.850 1.00 1.00 C ATOM 501 CD ARG A 33 -4.388 8.595 7.889 1.00 1.00 C ATOM 502 NE ARG A 33 -5.776 8.747 8.311 1.00 1.00 N ATOM 503 CZ ARG A 33 -6.139 8.530 9.571 1.00 1.00 C ATOM 504 NH1 ARG A 33 -5.247 8.175 10.454 1.00 1.00 N ATOM 505 NH2 ARG A 33 -7.388 8.674 9.925 1.00 1.00 N ATOM 0 H ARG A 33 -3.369 5.542 5.765 1.00 1.00 H new ATOM 0 HA ARG A 33 -2.412 8.270 5.890 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -2.160 5.988 7.913 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -1.960 7.696 8.248 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -4.549 6.609 7.053 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -4.286 6.631 8.785 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -3.731 9.130 8.575 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -4.249 9.040 6.904 1.00 1.00 H new ATOM 0 HE ARG A 33 -6.480 9.025 7.627 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -4.272 8.064 10.177 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -5.525 8.008 11.421 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -8.085 8.953 9.234 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -7.666 8.507 10.892 1.00 1.00 H new ATOM 519 N SER A 34 -0.323 5.718 5.790 1.00 1.00 N ATOM 520 CA SER A 34 1.080 5.364 5.595 1.00 1.00 C ATOM 521 C SER A 34 1.271 4.457 4.380 1.00 1.00 C ATOM 522 O SER A 34 2.401 4.171 3.985 1.00 1.00 O ATOM 523 CB SER A 34 1.596 4.653 6.843 1.00 1.00 C ATOM 524 OG SER A 34 2.948 5.025 7.069 1.00 1.00 O ATOM 0 H SER A 34 -0.963 4.924 5.823 1.00 1.00 H new ATOM 0 HA SER A 34 1.640 6.283 5.419 1.00 1.00 H new ATOM 0 HB2 SER A 34 0.985 4.918 7.706 1.00 1.00 H new ATOM 0 HB3 SER A 34 1.520 3.573 6.718 1.00 1.00 H new ATOM 0 HG SER A 34 3.540 4.307 6.762 1.00 1.00 H new ATOM 530 N GLY A 35 0.170 4.007 3.791 1.00 1.00 N ATOM 531 CA GLY A 35 0.249 3.130 2.629 1.00 1.00 C ATOM 532 C GLY A 35 1.500 2.258 2.686 1.00 1.00 C ATOM 533 O GLY A 35 2.600 2.715 2.375 1.00 1.00 O ATOM 0 H GLY A 35 -0.778 4.231 4.094 1.00 1.00 H new ATOM 0 HA2 GLY A 35 -0.638 2.498 2.585 1.00 1.00 H new ATOM 0 HA3 GLY A 35 0.259 3.728 1.718 1.00 1.00 H new ATOM 537 N GLU A 36 1.324 1.000 3.079 1.00 1.00 N ATOM 538 CA GLU A 36 2.447 0.073 3.175 1.00 1.00 C ATOM 539 C GLU A 36 2.312 -1.021 2.122 1.00 1.00 C ATOM 540 O GLU A 36 1.265 -1.657 2.005 1.00 1.00 O ATOM 541 CB GLU A 36 2.501 -0.551 4.572 1.00 1.00 C ATOM 542 CG GLU A 36 2.671 0.554 5.619 1.00 1.00 C ATOM 543 CD GLU A 36 4.018 1.244 5.437 1.00 1.00 C ATOM 544 OE1 GLU A 36 4.879 0.660 4.800 1.00 1.00 O ATOM 545 OE2 GLU A 36 4.170 2.346 5.938 1.00 1.00 O ATOM 0 H GLU A 36 0.421 0.601 3.335 1.00 1.00 H new ATOM 0 HA GLU A 36 3.371 0.623 3.000 1.00 1.00 H new ATOM 0 HB2 GLU A 36 1.588 -1.113 4.766 1.00 1.00 H new ATOM 0 HB3 GLU A 36 3.329 -1.257 4.635 1.00 1.00 H new ATOM 0 HG2 GLU A 36 1.865 1.282 5.525 1.00 1.00 H new ATOM 0 HG3 GLU A 36 2.603 0.130 6.621 1.00 1.00 H new ATOM 552 N CYS A 37 3.374 -1.229 1.351 1.00 1.00 N ATOM 553 CA CYS A 37 3.360 -2.242 0.301 1.00 1.00 C ATOM 554 C CYS A 37 4.238 -3.436 0.667 1.00 1.00 C ATOM 555 O CYS A 37 5.326 -3.277 1.222 1.00 1.00 O ATOM 556 CB CYS A 37 3.860 -1.632 -1.006 1.00 1.00 C ATOM 557 SG CYS A 37 2.517 -0.710 -1.797 1.00 1.00 S ATOM 0 H CYS A 37 4.250 -0.713 1.432 1.00 1.00 H new ATOM 0 HA CYS A 37 2.334 -2.592 0.185 1.00 1.00 H new ATOM 0 HB2 CYS A 37 4.704 -0.970 -0.811 1.00 1.00 H new ATOM 0 HB3 CYS A 37 4.218 -2.417 -1.672 1.00 1.00 H new ATOM 0 HG CYS A 37 2.745 0.565 -1.691 1.00 1.00 H new ATOM 562 N PHE A 38 3.759 -4.634 0.341 1.00 1.00 N ATOM 563 CA PHE A 38 4.507 -5.853 0.627 1.00 1.00 C ATOM 564 C PHE A 38 4.589 -6.728 -0.619 1.00 1.00 C ATOM 565 O PHE A 38 3.825 -6.547 -1.566 1.00 1.00 O ATOM 566 CB PHE A 38 3.831 -6.637 1.755 1.00 1.00 C ATOM 567 CG PHE A 38 3.768 -5.780 2.996 1.00 1.00 C ATOM 568 CD1 PHE A 38 2.706 -4.887 3.174 1.00 1.00 C ATOM 569 CD2 PHE A 38 4.771 -5.881 3.967 1.00 1.00 C ATOM 570 CE1 PHE A 38 2.647 -4.092 4.326 1.00 1.00 C ATOM 571 CE2 PHE A 38 4.711 -5.086 5.119 1.00 1.00 C ATOM 572 CZ PHE A 38 3.649 -4.193 5.297 1.00 1.00 C ATOM 0 H PHE A 38 2.861 -4.785 -0.119 1.00 1.00 H new ATOM 0 HA PHE A 38 5.514 -5.573 0.936 1.00 1.00 H new ATOM 0 HB2 PHE A 38 2.826 -6.934 1.454 1.00 1.00 H new ATOM 0 HB3 PHE A 38 4.387 -7.552 1.960 1.00 1.00 H new ATOM 0 HD1 PHE A 38 1.932 -4.811 2.424 1.00 1.00 H new ATOM 0 HD2 PHE A 38 5.590 -6.571 3.828 1.00 1.00 H new ATOM 0 HE1 PHE A 38 1.828 -3.401 4.464 1.00 1.00 H new ATOM 0 HE2 PHE A 38 5.484 -5.163 5.869 1.00 1.00 H new ATOM 0 HZ PHE A 38 3.603 -3.581 6.185 1.00 1.00 H new ATOM 582 N TYR A 39 5.519 -7.677 -0.612 1.00 1.00 N ATOM 583 CA TYR A 39 5.689 -8.573 -1.748 1.00 1.00 C ATOM 584 C TYR A 39 4.855 -9.836 -1.560 1.00 1.00 C ATOM 585 O TYR A 39 4.901 -10.468 -0.505 1.00 1.00 O ATOM 586 CB TYR A 39 7.164 -8.951 -1.902 1.00 1.00 C ATOM 587 CG TYR A 39 7.977 -7.708 -2.172 1.00 1.00 C ATOM 588 CD1 TYR A 39 8.385 -6.894 -1.109 1.00 1.00 C ATOM 589 CD2 TYR A 39 8.322 -7.369 -3.486 1.00 1.00 C ATOM 590 CE1 TYR A 39 9.139 -5.742 -1.360 1.00 1.00 C ATOM 591 CE2 TYR A 39 9.076 -6.217 -3.737 1.00 1.00 C ATOM 592 CZ TYR A 39 9.485 -5.402 -2.673 1.00 1.00 C ATOM 593 OH TYR A 39 10.228 -4.266 -2.920 1.00 1.00 O ATOM 0 H TYR A 39 6.162 -7.844 0.162 1.00 1.00 H new ATOM 0 HA TYR A 39 5.352 -8.057 -2.647 1.00 1.00 H new ATOM 0 HB2 TYR A 39 7.521 -9.442 -0.997 1.00 1.00 H new ATOM 0 HB3 TYR A 39 7.285 -9.662 -2.719 1.00 1.00 H new ATOM 0 HD1 TYR A 39 8.118 -7.155 -0.096 1.00 1.00 H new ATOM 0 HD2 TYR A 39 8.006 -7.997 -4.306 1.00 1.00 H new ATOM 0 HE1 TYR A 39 9.454 -5.114 -0.540 1.00 1.00 H new ATOM 0 HE2 TYR A 39 9.343 -5.956 -4.751 1.00 1.00 H new ATOM 0 HH TYR A 39 10.381 -4.178 -3.884 1.00 1.00 H new ATOM 603 N ASP A 40 4.094 -10.196 -2.587 1.00 1.00 N ATOM 604 CA ASP A 40 3.255 -11.387 -2.522 1.00 1.00 C ATOM 605 C ASP A 40 3.881 -12.528 -3.317 1.00 1.00 C ATOM 606 O ASP A 40 4.990 -12.400 -3.836 1.00 1.00 O ATOM 607 CB ASP A 40 1.865 -11.078 -3.081 1.00 1.00 C ATOM 608 CG ASP A 40 1.971 -10.675 -4.548 1.00 1.00 C ATOM 609 OD1 ASP A 40 3.036 -10.855 -5.115 1.00 1.00 O ATOM 610 OD2 ASP A 40 0.986 -10.193 -5.082 1.00 1.00 O ATOM 0 H ASP A 40 4.040 -9.685 -3.468 1.00 1.00 H new ATOM 0 HA ASP A 40 3.169 -11.690 -1.479 1.00 1.00 H new ATOM 0 HB2 ASP A 40 1.221 -11.952 -2.981 1.00 1.00 H new ATOM 0 HB3 ASP A 40 1.403 -10.275 -2.507 1.00 1.00 H new ATOM 615 N GLU A 41 3.163 -13.643 -3.409 1.00 1.00 N ATOM 616 CA GLU A 41 3.659 -14.801 -4.145 1.00 1.00 C ATOM 617 C GLU A 41 3.749 -14.489 -5.635 1.00 1.00 C ATOM 618 O GLU A 41 4.596 -15.031 -6.343 1.00 1.00 O ATOM 619 CB GLU A 41 2.730 -15.996 -3.927 1.00 1.00 C ATOM 620 CG GLU A 41 2.724 -16.376 -2.445 1.00 1.00 C ATOM 621 CD GLU A 41 4.101 -16.884 -2.032 1.00 1.00 C ATOM 622 OE1 GLU A 41 4.872 -17.230 -2.911 1.00 1.00 O ATOM 623 OE2 GLU A 41 4.365 -16.919 -0.841 1.00 1.00 O ATOM 0 H GLU A 41 2.243 -13.769 -2.987 1.00 1.00 H new ATOM 0 HA GLU A 41 4.655 -15.044 -3.775 1.00 1.00 H new ATOM 0 HB2 GLU A 41 1.720 -15.749 -4.254 1.00 1.00 H new ATOM 0 HB3 GLU A 41 3.062 -16.842 -4.529 1.00 1.00 H new ATOM 0 HG2 GLU A 41 2.450 -15.511 -1.840 1.00 1.00 H new ATOM 0 HG3 GLU A 41 1.973 -17.145 -2.261 1.00 1.00 H new ATOM 630 N LYS A 42 2.867 -13.611 -6.104 1.00 1.00 N ATOM 631 CA LYS A 42 2.855 -13.231 -7.512 1.00 1.00 C ATOM 632 C LYS A 42 3.948 -12.207 -7.803 1.00 1.00 C ATOM 633 O LYS A 42 4.000 -11.632 -8.889 1.00 1.00 O ATOM 634 CB LYS A 42 1.494 -12.637 -7.881 1.00 1.00 C ATOM 635 CG LYS A 42 0.382 -13.602 -7.464 1.00 1.00 C ATOM 636 CD LYS A 42 -0.947 -13.138 -8.064 1.00 1.00 C ATOM 637 CE LYS A 42 -1.313 -11.765 -7.497 1.00 1.00 C ATOM 638 NZ LYS A 42 -2.771 -11.524 -7.682 1.00 1.00 N ATOM 0 H LYS A 42 2.156 -13.152 -5.534 1.00 1.00 H new ATOM 0 HA LYS A 42 3.039 -14.124 -8.109 1.00 1.00 H new ATOM 0 HB2 LYS A 42 1.359 -11.675 -7.386 1.00 1.00 H new ATOM 0 HB3 LYS A 42 1.445 -12.452 -8.954 1.00 1.00 H new ATOM 0 HG2 LYS A 42 0.615 -14.611 -7.805 1.00 1.00 H new ATOM 0 HG3 LYS A 42 0.309 -13.642 -6.377 1.00 1.00 H new ATOM 0 HD2 LYS A 42 -0.869 -13.085 -9.150 1.00 1.00 H new ATOM 0 HD3 LYS A 42 -1.732 -13.858 -7.835 1.00 1.00 H new ATOM 0 HE2 LYS A 42 -1.057 -11.717 -6.439 1.00 1.00 H new ATOM 0 HE3 LYS A 42 -0.738 -10.987 -8.000 1.00 1.00 H new ATOM 0 HZ1 LYS A 42 -3.020 -10.591 -7.297 1.00 1.00 H new ATOM 0 HZ2 LYS A 42 -3.002 -11.553 -8.696 1.00 1.00 H new ATOM 0 HZ3 LYS A 42 -3.311 -12.260 -7.183 1.00 1.00 H new ATOM 652 N ARG A 43 4.815 -11.981 -6.822 1.00 1.00 N ATOM 653 CA ARG A 43 5.896 -11.017 -6.978 1.00 1.00 C ATOM 654 C ARG A 43 5.330 -9.621 -7.217 1.00 1.00 C ATOM 655 O ARG A 43 6.036 -8.723 -7.678 1.00 1.00 O ATOM 656 CB ARG A 43 6.797 -11.417 -8.149 1.00 1.00 C ATOM 657 CG ARG A 43 7.070 -12.922 -8.090 1.00 1.00 C ATOM 658 CD ARG A 43 7.643 -13.284 -6.718 1.00 1.00 C ATOM 659 NE ARG A 43 8.488 -12.202 -6.222 1.00 1.00 N ATOM 660 CZ ARG A 43 9.506 -12.446 -5.404 1.00 1.00 C ATOM 661 NH1 ARG A 43 9.770 -13.670 -5.037 1.00 1.00 N ATOM 662 NH2 ARG A 43 10.247 -11.462 -4.972 1.00 1.00 N ATOM 0 H ARG A 43 4.790 -12.449 -5.916 1.00 1.00 H new ATOM 0 HA ARG A 43 6.486 -11.008 -6.062 1.00 1.00 H new ATOM 0 HB2 ARG A 43 6.319 -11.160 -9.094 1.00 1.00 H new ATOM 0 HB3 ARG A 43 7.735 -10.864 -8.106 1.00 1.00 H new ATOM 0 HG2 ARG A 43 6.149 -13.477 -8.269 1.00 1.00 H new ATOM 0 HG3 ARG A 43 7.771 -13.206 -8.875 1.00 1.00 H new ATOM 0 HD2 ARG A 43 6.831 -13.472 -6.015 1.00 1.00 H new ATOM 0 HD3 ARG A 43 8.223 -14.204 -6.789 1.00 1.00 H new ATOM 0 HE ARG A 43 8.294 -11.242 -6.508 1.00 1.00 H new ATOM 0 HH11 ARG A 43 9.195 -14.440 -5.378 1.00 1.00 H new ATOM 0 HH12 ARG A 43 10.552 -13.857 -4.409 1.00 1.00 H new ATOM 0 HH21 ARG A 43 10.044 -10.505 -5.262 1.00 1.00 H new ATOM 0 HH22 ARG A 43 11.028 -11.650 -4.344 1.00 1.00 H new ATOM 676 N ASN A 44 4.053 -9.446 -6.896 1.00 1.00 N ATOM 677 CA ASN A 44 3.401 -8.153 -7.067 1.00 1.00 C ATOM 678 C ASN A 44 3.400 -7.385 -5.751 1.00 1.00 C ATOM 679 O ASN A 44 3.407 -7.982 -4.674 1.00 1.00 O ATOM 680 CB ASN A 44 1.960 -8.353 -7.549 1.00 1.00 C ATOM 681 CG ASN A 44 1.743 -7.608 -8.863 1.00 1.00 C ATOM 682 OD1 ASN A 44 2.612 -7.621 -9.735 1.00 1.00 O ATOM 683 ND2 ASN A 44 0.629 -6.959 -9.058 1.00 1.00 N ATOM 0 H ASN A 44 3.452 -10.178 -6.518 1.00 1.00 H new ATOM 0 HA ASN A 44 3.953 -7.579 -7.812 1.00 1.00 H new ATOM 0 HB2 ASN A 44 1.757 -9.415 -7.686 1.00 1.00 H new ATOM 0 HB3 ASN A 44 1.262 -7.989 -6.795 1.00 1.00 H new ATOM 0 HD21 ASN A 44 0.476 -6.461 -9.935 1.00 1.00 H new ATOM 0 HD22 ASN A 44 -0.089 -6.950 -8.334 1.00 1.00 H new ATOM 690 N LEU A 45 3.395 -6.061 -5.842 1.00 1.00 N ATOM 691 CA LEU A 45 3.400 -5.222 -4.649 1.00 1.00 C ATOM 692 C LEU A 45 1.976 -4.990 -4.148 1.00 1.00 C ATOM 693 O LEU A 45 1.229 -4.195 -4.718 1.00 1.00 O ATOM 694 CB LEU A 45 4.062 -3.878 -4.959 1.00 1.00 C ATOM 695 CG LEU A 45 5.397 -4.118 -5.665 1.00 1.00 C ATOM 696 CD1 LEU A 45 6.049 -2.776 -6.000 1.00 1.00 C ATOM 697 CD2 LEU A 45 6.324 -4.917 -4.745 1.00 1.00 C ATOM 0 H LEU A 45 3.388 -5.547 -6.723 1.00 1.00 H new ATOM 0 HA LEU A 45 3.966 -5.734 -3.870 1.00 1.00 H new ATOM 0 HB2 LEU A 45 3.408 -3.275 -5.589 1.00 1.00 H new ATOM 0 HB3 LEU A 45 4.221 -3.318 -4.038 1.00 1.00 H new ATOM 0 HG LEU A 45 5.224 -4.677 -6.585 1.00 1.00 H new ATOM 0 HD11 LEU A 45 7.000 -2.949 -6.503 1.00 1.00 H new ATOM 0 HD12 LEU A 45 5.391 -2.205 -6.655 1.00 1.00 H new ATOM 0 HD13 LEU A 45 6.221 -2.216 -5.081 1.00 1.00 H new ATOM 0 HD21 LEU A 45 7.276 -5.089 -5.248 1.00 1.00 H new ATOM 0 HD22 LEU A 45 6.495 -4.357 -3.825 1.00 1.00 H new ATOM 0 HD23 LEU A 45 5.862 -5.875 -4.506 1.00 1.00 H new ATOM 709 N GLN A 46 1.609 -5.688 -3.077 1.00 1.00 N ATOM 710 CA GLN A 46 0.273 -5.555 -2.511 1.00 1.00 C ATOM 711 C GLN A 46 0.168 -4.281 -1.677 1.00 1.00 C ATOM 712 O GLN A 46 0.805 -4.156 -0.632 1.00 1.00 O ATOM 713 CB GLN A 46 -0.046 -6.770 -1.636 1.00 1.00 C ATOM 714 CG GLN A 46 -0.232 -8.001 -2.526 1.00 1.00 C ATOM 715 CD GLN A 46 -1.493 -7.849 -3.370 1.00 1.00 C ATOM 716 OE1 GLN A 46 -2.572 -7.596 -2.835 1.00 1.00 O ATOM 717 NE2 GLN A 46 -1.420 -7.991 -4.665 1.00 1.00 N ATOM 0 H GLN A 46 2.214 -6.347 -2.587 1.00 1.00 H new ATOM 0 HA GLN A 46 -0.445 -5.499 -3.329 1.00 1.00 H new ATOM 0 HB2 GLN A 46 0.761 -6.941 -0.923 1.00 1.00 H new ATOM 0 HB3 GLN A 46 -0.950 -6.587 -1.056 1.00 1.00 H new ATOM 0 HG2 GLN A 46 0.636 -8.126 -3.173 1.00 1.00 H new ATOM 0 HG3 GLN A 46 -0.302 -8.898 -1.910 1.00 1.00 H new ATOM 0 HE21 GLN A 46 -0.524 -8.201 -5.105 1.00 1.00 H new ATOM 0 HE22 GLN A 46 -2.259 -7.892 -5.237 1.00 1.00 H new ATOM 726 N CYS A 47 -0.642 -3.338 -2.149 1.00 1.00 N ATOM 727 CA CYS A 47 -0.819 -2.072 -1.446 1.00 1.00 C ATOM 728 C CYS A 47 -1.751 -2.242 -0.251 1.00 1.00 C ATOM 729 O CYS A 47 -2.973 -2.281 -0.404 1.00 1.00 O ATOM 730 CB CYS A 47 -1.397 -1.024 -2.400 1.00 1.00 C ATOM 731 SG CYS A 47 -0.412 -0.983 -3.918 1.00 1.00 S ATOM 0 H CYS A 47 -1.183 -3.425 -3.009 1.00 1.00 H new ATOM 0 HA CYS A 47 0.155 -1.741 -1.085 1.00 1.00 H new ATOM 0 HB2 CYS A 47 -2.435 -1.262 -2.633 1.00 1.00 H new ATOM 0 HB3 CYS A 47 -1.394 -0.043 -1.925 1.00 1.00 H new ATOM 0 HG CYS A 47 0.848 -0.878 -3.615 1.00 1.00 H new ATOM 736 N ILE A 48 -1.169 -2.339 0.941 1.00 1.00 N ATOM 737 CA ILE A 48 -1.960 -2.487 2.156 1.00 1.00 C ATOM 738 C ILE A 48 -2.131 -1.141 2.852 1.00 1.00 C ATOM 739 O ILE A 48 -1.223 -0.664 3.534 1.00 1.00 O ATOM 740 CB ILE A 48 -1.278 -3.470 3.111 1.00 1.00 C ATOM 741 CG1 ILE A 48 -0.950 -4.764 2.363 1.00 1.00 C ATOM 742 CG2 ILE A 48 -2.217 -3.781 4.277 1.00 1.00 C ATOM 743 CD1 ILE A 48 -0.346 -5.777 3.336 1.00 1.00 C ATOM 0 H ILE A 48 -0.160 -2.318 1.090 1.00 1.00 H new ATOM 0 HA ILE A 48 -2.942 -2.870 1.880 1.00 1.00 H new ATOM 0 HB ILE A 48 -0.358 -3.027 3.492 1.00 1.00 H new ATOM 0 HG12 ILE A 48 -1.853 -5.173 1.910 1.00 1.00 H new ATOM 0 HG13 ILE A 48 -0.250 -4.561 1.552 1.00 1.00 H new ATOM 0 HG21 ILE A 48 -1.732 -4.481 4.958 1.00 1.00 H new ATOM 0 HG22 ILE A 48 -2.452 -2.860 4.810 1.00 1.00 H new ATOM 0 HG23 ILE A 48 -3.137 -4.224 3.895 1.00 1.00 H new ATOM 0 HD11 ILE A 48 -0.112 -6.699 2.803 1.00 1.00 H new ATOM 0 HD12 ILE A 48 0.567 -5.367 3.769 1.00 1.00 H new ATOM 0 HD13 ILE A 48 -1.061 -5.989 4.131 1.00 1.00 H new ATOM 755 N CYS A 49 -3.300 -0.533 2.676 1.00 1.00 N ATOM 756 CA CYS A 49 -3.571 0.769 3.277 1.00 1.00 C ATOM 757 C CYS A 49 -3.931 0.613 4.752 1.00 1.00 C ATOM 758 O CYS A 49 -4.703 -0.271 5.123 1.00 1.00 O ATOM 759 CB CYS A 49 -4.723 1.453 2.541 1.00 1.00 C ATOM 760 SG CYS A 49 -4.238 1.778 0.827 1.00 1.00 S ATOM 0 H CYS A 49 -4.069 -0.917 2.127 1.00 1.00 H new ATOM 0 HA CYS A 49 -2.672 1.380 3.195 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -5.610 0.820 2.565 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -4.983 2.387 3.040 1.00 1.00 H new ATOM 0 HG CYS A 49 -5.199 1.419 0.029 1.00 1.00 H new ATOM 765 N ASP A 50 -3.360 1.474 5.590 1.00 1.00 N ATOM 766 CA ASP A 50 -3.632 1.427 7.024 1.00 1.00 C ATOM 767 C ASP A 50 -4.417 2.651 7.476 1.00 1.00 C ATOM 768 O ASP A 50 -4.212 3.753 6.967 1.00 1.00 O ATOM 769 CB ASP A 50 -2.321 1.374 7.805 1.00 1.00 C ATOM 770 CG ASP A 50 -1.631 2.733 7.733 1.00 1.00 C ATOM 771 OD1 ASP A 50 -2.330 3.732 7.741 1.00 1.00 O ATOM 772 OD2 ASP A 50 -0.411 2.756 7.678 1.00 1.00 O ATOM 0 H ASP A 50 -2.711 2.207 5.304 1.00 1.00 H new ATOM 0 HA ASP A 50 -4.223 0.532 7.218 1.00 1.00 H new ATOM 0 HB2 ASP A 50 -2.515 1.107 8.844 1.00 1.00 H new ATOM 0 HB3 ASP A 50 -1.671 0.602 7.393 1.00 1.00 H new ATOM 777 N TYR A 51 -5.305 2.457 8.447 1.00 1.00 N ATOM 778 CA TYR A 51 -6.093 3.566 8.976 1.00 1.00 C ATOM 779 C TYR A 51 -5.713 3.836 10.425 1.00 1.00 C ATOM 780 O TYR A 51 -6.231 3.198 11.339 1.00 1.00 O ATOM 781 CB TYR A 51 -7.592 3.254 8.905 1.00 1.00 C ATOM 782 CG TYR A 51 -8.060 3.306 7.473 1.00 1.00 C ATOM 783 CD1 TYR A 51 -7.574 2.378 6.546 1.00 1.00 C ATOM 784 CD2 TYR A 51 -8.984 4.279 7.072 1.00 1.00 C ATOM 785 CE1 TYR A 51 -8.012 2.423 5.218 1.00 1.00 C ATOM 786 CE2 TYR A 51 -9.422 4.324 5.744 1.00 1.00 C ATOM 787 CZ TYR A 51 -8.936 3.395 4.816 1.00 1.00 C ATOM 788 OH TYR A 51 -9.367 3.437 3.507 1.00 1.00 O ATOM 0 H TYR A 51 -5.496 1.553 8.879 1.00 1.00 H new ATOM 0 HA TYR A 51 -5.882 4.446 8.368 1.00 1.00 H new ATOM 0 HB2 TYR A 51 -7.787 2.267 9.325 1.00 1.00 H new ATOM 0 HB3 TYR A 51 -8.151 3.972 9.506 1.00 1.00 H new ATOM 0 HD1 TYR A 51 -6.861 1.628 6.855 1.00 1.00 H new ATOM 0 HD2 TYR A 51 -9.359 4.995 7.788 1.00 1.00 H new ATOM 0 HE1 TYR A 51 -7.637 1.707 4.502 1.00 1.00 H new ATOM 0 HE2 TYR A 51 -10.134 5.075 5.435 1.00 1.00 H new ATOM 0 HH TYR A 51 -10.007 4.171 3.397 1.00 1.00 H new ATOM 798 N CYS A 52 -4.812 4.788 10.629 1.00 1.00 N ATOM 799 CA CYS A 52 -4.416 5.172 11.980 1.00 1.00 C ATOM 800 C CYS A 52 -3.526 4.113 12.630 1.00 1.00 C ATOM 801 O CYS A 52 -2.725 4.420 13.513 1.00 1.00 O ATOM 802 CB CYS A 52 -5.663 5.384 12.836 1.00 1.00 C ATOM 803 SG CYS A 52 -6.965 6.125 11.820 1.00 1.00 S ATOM 0 H CYS A 52 -4.344 5.305 9.885 1.00 1.00 H new ATOM 0 HA CYS A 52 -3.844 6.097 11.912 1.00 1.00 H new ATOM 0 HB2 CYS A 52 -6.003 4.433 13.246 1.00 1.00 H new ATOM 0 HB3 CYS A 52 -5.432 6.032 13.682 1.00 1.00 H new ATOM 0 HG CYS A 52 -8.030 6.306 12.543 1.00 1.00 H new ATOM 808 N GLU A 53 -3.683 2.863 12.203 1.00 1.00 N ATOM 809 CA GLU A 53 -2.905 1.768 12.777 1.00 1.00 C ATOM 810 C GLU A 53 -2.274 0.914 11.681 1.00 1.00 C ATOM 811 O GLU A 53 -2.976 0.268 10.903 1.00 1.00 O ATOM 812 CB GLU A 53 -3.801 0.893 13.657 1.00 1.00 C ATOM 813 CG GLU A 53 -4.399 1.743 14.780 1.00 1.00 C ATOM 814 CD GLU A 53 -3.293 2.228 15.712 1.00 1.00 C ATOM 815 OE1 GLU A 53 -2.219 1.650 15.674 1.00 1.00 O ATOM 816 OE2 GLU A 53 -3.536 3.168 16.450 1.00 1.00 O ATOM 0 H GLU A 53 -4.335 2.584 11.469 1.00 1.00 H new ATOM 0 HA GLU A 53 -2.109 2.200 13.383 1.00 1.00 H new ATOM 0 HB2 GLU A 53 -4.597 0.451 13.058 1.00 1.00 H new ATOM 0 HB3 GLU A 53 -3.224 0.070 14.078 1.00 1.00 H new ATOM 0 HG2 GLU A 53 -4.931 2.596 14.358 1.00 1.00 H new ATOM 0 HG3 GLU A 53 -5.128 1.159 15.341 1.00 1.00 H new ATOM 823 N TYR A 54 -0.945 0.915 11.630 1.00 1.00 N ATOM 824 CA TYR A 54 -0.227 0.133 10.629 1.00 1.00 C ATOM 825 C TYR A 54 0.369 -1.121 11.257 1.00 1.00 C ATOM 826 CB TYR A 54 0.889 0.976 10.010 1.00 1.00 C ATOM 827 CG TYR A 54 1.972 1.210 11.036 1.00 1.00 C ATOM 828 CD1 TYR A 54 1.912 2.327 11.877 1.00 1.00 C ATOM 829 CD2 TYR A 54 3.037 0.307 11.147 1.00 1.00 C ATOM 830 CE1 TYR A 54 2.917 2.544 12.827 1.00 1.00 C ATOM 831 CE2 TYR A 54 4.041 0.523 12.098 1.00 1.00 C ATOM 832 CZ TYR A 54 3.980 1.642 12.939 1.00 1.00 C ATOM 833 OH TYR A 54 4.971 1.855 13.876 1.00 1.00 O ATOM 0 H TYR A 54 -0.347 1.444 12.265 1.00 1.00 H new ATOM 0 HA TYR A 54 -0.932 -0.163 9.852 1.00 1.00 H new ATOM 0 HB2 TYR A 54 1.302 0.468 9.139 1.00 1.00 H new ATOM 0 HB3 TYR A 54 0.490 1.929 9.663 1.00 1.00 H new ATOM 0 HD1 TYR A 54 1.090 3.022 11.793 1.00 1.00 H new ATOM 0 HD2 TYR A 54 3.083 -0.556 10.499 1.00 1.00 H new ATOM 0 HE1 TYR A 54 2.872 3.408 13.473 1.00 1.00 H new ATOM 0 HE2 TYR A 54 4.863 -0.173 12.184 1.00 1.00 H new ATOM 0 HH TYR A 54 5.633 1.134 13.822 1.00 1.00 H new TER 843 TYR A 54