USER MOD reduce.3.24.130724 H: found=0, std=0, add=443, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 440 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 Single : A 12 ASN : amide:sc= -3.9! C(o=-3.9!,f=-3.8!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -0.0224 X(o=-0.022,f=0) USER MOD Single : A 18 GLN : amide:sc= -12.4! C(o=-12!,f=-15!) USER MOD Single : A 21 ASN : amide:sc= -3.52! C(o=-3.5!,f=-13!) USER MOD Single : A 22 GLN : amide:sc= -0.18 K(o=-0.18,f=-2.3!) USER MOD Single : A 23 THR OG1 : rot -1:sc= 0.284! USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 HIS :FLIP no HD1:sc= -3.52! C(o=-4.3!,f=-3.5!) USER MOD Single : A 41 HIS : no HE2:sc= -8.55! C(o=-8.6!,f=-10!) USER MOD Single : A 44 GLN : amide:sc= -2.31! C(o=-2.3!,f=-8.6!) USER MOD Single : A 45 MET CE :methyl 146:sc= -5.54! (180deg=-7.65!) USER MOD Single : A 48 ASN : amide:sc= -0.312 X(o=-0.31,f=-0.78) USER MOD Single : A 49 GLN : amide:sc= -0.563 K(o=-0.56,f=-2.1!) USER MOD Single : A 50 THR OG1 : rot 180:sc= -1.17! USER MOD Single : A 64 CYS SG : rot 180:sc= -1.05! USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N VAL A 5 -2.569 -4.745 23.137 1.00 0.00 N ATOM 67 CA VAL A 5 -3.178 -5.567 22.097 1.00 0.00 C ATOM 68 C VAL A 5 -4.601 -5.117 21.763 1.00 0.00 C ATOM 69 O VAL A 5 -5.592 -5.490 22.379 1.00 0.00 O ATOM 70 CB VAL A 5 -3.089 -7.049 22.459 1.00 0.00 C ATOM 71 CG1 VAL A 5 -3.010 -7.285 23.970 1.00 0.00 C ATOM 72 CG2 VAL A 5 -4.169 -7.944 21.833 1.00 0.00 C ATOM 0 HA VAL A 5 -2.607 -5.426 21.179 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.147 -7.358 22.005 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.949 -8.355 24.168 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.125 -6.790 24.370 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.900 -6.878 24.449 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -4.017 -8.975 22.152 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -5.154 -7.606 22.156 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -4.104 -7.887 20.746 1.00 0.00 H new ATOM 82 N ASP A 6 -4.561 -4.264 20.733 1.00 0.00 N ATOM 83 CA ASP A 6 -5.235 -4.518 19.470 1.00 0.00 C ATOM 84 C ASP A 6 -6.692 -4.944 19.646 1.00 0.00 C ATOM 85 O ASP A 6 -7.075 -5.606 20.604 1.00 0.00 O ATOM 86 CB ASP A 6 -4.423 -5.535 18.666 1.00 0.00 C ATOM 87 CG ASP A 6 -4.925 -6.982 18.797 1.00 0.00 C ATOM 88 OD1 ASP A 6 -6.094 -7.245 18.519 1.00 0.00 O ATOM 89 OD2 ASP A 6 -4.124 -7.840 19.165 1.00 0.00 O ATOM 0 H ASP A 6 -4.057 -3.378 20.759 1.00 0.00 H new ATOM 0 HA ASP A 6 -5.285 -3.583 18.913 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.441 -5.249 17.614 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -3.383 -5.492 18.990 1.00 0.00 H new ATOM 94 N PRO A 7 -7.485 -4.520 18.637 1.00 0.00 N ATOM 95 CA PRO A 7 -7.705 -5.287 17.416 1.00 0.00 C ATOM 96 C PRO A 7 -6.486 -5.326 16.480 1.00 0.00 C ATOM 97 O PRO A 7 -5.834 -6.349 16.308 1.00 0.00 O ATOM 98 CB PRO A 7 -8.862 -4.577 16.705 1.00 0.00 C ATOM 99 CG PRO A 7 -9.183 -3.306 17.506 1.00 0.00 C ATOM 100 CD PRO A 7 -8.259 -3.294 18.725 1.00 0.00 C ATOM 0 HA PRO A 7 -7.909 -6.327 17.670 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -8.587 -4.326 15.681 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -9.735 -5.227 16.650 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -9.026 -2.417 16.896 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -10.228 -3.300 17.815 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.610 -2.419 18.717 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.832 -3.257 19.652 1.00 0.00 H new ATOM 108 N CYS A 8 -6.235 -4.148 15.882 1.00 0.00 N ATOM 109 CA CYS A 8 -5.131 -4.035 14.946 1.00 0.00 C ATOM 110 C CYS A 8 -3.793 -3.993 15.669 1.00 0.00 C ATOM 111 O CYS A 8 -2.853 -4.681 15.295 1.00 0.00 O ATOM 112 CB CYS A 8 -5.300 -2.791 14.098 1.00 0.00 C ATOM 113 SG CYS A 8 -3.829 -2.533 13.090 1.00 0.00 S ATOM 0 H CYS A 8 -6.770 -3.292 16.031 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.140 -4.917 14.305 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.177 -2.892 13.458 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.470 -1.925 14.737 1.00 0.00 H new ATOM 118 N PHE A 9 -3.775 -3.144 16.711 1.00 0.00 N ATOM 119 CA PHE A 9 -2.517 -2.825 17.358 1.00 0.00 C ATOM 120 C PHE A 9 -1.605 -4.052 17.427 1.00 0.00 C ATOM 121 O PHE A 9 -2.043 -5.195 17.388 1.00 0.00 O ATOM 122 CB PHE A 9 -2.802 -2.351 18.774 1.00 0.00 C ATOM 123 CG PHE A 9 -1.687 -1.494 19.297 1.00 0.00 C ATOM 124 CD1 PHE A 9 -1.173 -0.411 18.498 1.00 0.00 C ATOM 125 CD2 PHE A 9 -1.125 -1.743 20.599 1.00 0.00 C ATOM 126 CE1 PHE A 9 -0.108 0.419 18.996 1.00 0.00 C ATOM 127 CE2 PHE A 9 -0.063 -0.912 21.102 1.00 0.00 C ATOM 128 CZ PHE A 9 0.446 0.167 20.299 1.00 0.00 C ATOM 0 H PHE A 9 -4.597 -2.685 17.105 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.016 -2.050 16.779 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.735 -1.787 18.790 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.939 -3.213 19.428 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.589 -0.221 17.520 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.502 -2.557 21.201 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.274 1.229 18.393 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.351 -1.099 22.082 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.245 0.789 20.675 1.00 0.00 H new ATOM 138 N ARG A 10 -0.306 -3.740 17.536 1.00 0.00 N ATOM 139 CA ARG A 10 0.635 -4.819 17.278 1.00 0.00 C ATOM 140 C ARG A 10 0.680 -5.277 15.799 1.00 0.00 C ATOM 141 O ARG A 10 1.507 -6.092 15.408 1.00 0.00 O ATOM 142 CB ARG A 10 0.279 -5.991 18.190 1.00 0.00 C ATOM 143 CG ARG A 10 1.456 -6.397 19.067 1.00 0.00 C ATOM 144 CD ARG A 10 1.640 -7.913 19.117 1.00 0.00 C ATOM 145 NE ARG A 10 0.922 -8.463 20.250 1.00 0.00 N ATOM 146 CZ ARG A 10 -0.031 -9.381 20.011 1.00 0.00 C ATOM 147 NH1 ARG A 10 -0.932 -9.170 19.055 1.00 0.00 N ATOM 148 NH2 ARG A 10 -0.074 -10.498 20.731 1.00 0.00 N ATOM 0 H ARG A 10 0.086 -2.830 17.779 1.00 0.00 H new ATOM 0 HA ARG A 10 1.635 -4.441 17.490 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.568 -5.718 18.820 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.035 -6.841 17.585 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.367 -5.934 18.687 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.303 -6.017 20.077 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.276 -8.362 18.193 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.700 -8.157 19.195 1.00 0.00 H new ATOM 0 HE ARG A 10 1.134 -8.162 21.201 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.900 -8.312 18.504 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.655 -9.866 18.873 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.616 -10.659 21.465 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.797 -11.194 20.550 1.00 0.00 H new ATOM 162 N ALA A 11 -0.257 -4.704 15.026 1.00 0.00 N ATOM 163 CA ALA A 11 -0.715 -5.339 13.797 1.00 0.00 C ATOM 164 C ALA A 11 0.443 -5.703 12.843 1.00 0.00 C ATOM 165 O ALA A 11 0.275 -6.508 11.934 1.00 0.00 O ATOM 166 CB ALA A 11 -1.692 -4.396 13.094 1.00 0.00 C ATOM 0 H ALA A 11 -0.704 -3.811 15.234 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.203 -6.276 14.066 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.044 -4.858 12.172 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.542 -4.199 13.748 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.188 -3.458 12.861 1.00 0.00 H new ATOM 172 N ASN A 12 1.613 -5.078 13.089 1.00 0.00 N ATOM 173 CA ASN A 12 1.851 -3.752 12.544 1.00 0.00 C ATOM 174 C ASN A 12 1.296 -3.660 11.122 1.00 0.00 C ATOM 175 O ASN A 12 1.782 -4.301 10.199 1.00 0.00 O ATOM 176 CB ASN A 12 3.354 -3.467 12.533 1.00 0.00 C ATOM 177 CG ASN A 12 3.613 -1.986 12.818 1.00 0.00 C ATOM 178 OD1 ASN A 12 3.027 -1.386 13.711 1.00 0.00 O ATOM 179 ND2 ASN A 12 4.532 -1.446 11.996 1.00 0.00 N ATOM 0 H ASN A 12 2.376 -5.465 13.644 1.00 0.00 H new ATOM 0 HA ASN A 12 1.346 -3.014 13.167 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.854 -4.082 13.282 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.776 -3.738 11.565 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.788 -0.463 12.092 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.973 -2.020 11.277 1.00 0.00 H new ATOM 186 N CYS A 13 0.246 -2.822 11.018 1.00 0.00 N ATOM 187 CA CYS A 13 0.325 -1.595 10.247 1.00 0.00 C ATOM 188 C CYS A 13 1.757 -1.073 10.172 1.00 0.00 C ATOM 189 O CYS A 13 2.327 -0.554 11.125 1.00 0.00 O ATOM 190 CB CYS A 13 -0.611 -0.540 10.839 1.00 0.00 C ATOM 191 SG CYS A 13 -2.262 -1.199 11.145 1.00 0.00 S ATOM 0 H CYS A 13 -0.658 -2.984 11.462 1.00 0.00 H new ATOM 0 HA CYS A 13 0.006 -1.813 9.228 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.191 -0.165 11.773 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.679 0.308 10.157 1.00 0.00 H new ATOM 196 N GLU A 14 2.278 -1.266 8.949 1.00 0.00 N ATOM 197 CA GLU A 14 3.238 -0.328 8.379 1.00 0.00 C ATOM 198 C GLU A 14 3.083 1.074 8.989 1.00 0.00 C ATOM 199 O GLU A 14 3.770 1.453 9.929 1.00 0.00 O ATOM 200 CB GLU A 14 3.057 -0.256 6.864 1.00 0.00 C ATOM 201 CG GLU A 14 3.956 0.804 6.228 1.00 0.00 C ATOM 202 CD GLU A 14 5.395 0.619 6.713 1.00 0.00 C ATOM 203 OE1 GLU A 14 6.137 -0.127 6.076 1.00 0.00 O ATOM 204 OE2 GLU A 14 5.756 1.222 7.722 1.00 0.00 O ATOM 0 H GLU A 14 2.049 -2.057 8.347 1.00 0.00 H new ATOM 0 HA GLU A 14 4.240 -0.689 8.612 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.279 -1.229 6.426 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.015 -0.033 6.634 1.00 0.00 H new ATOM 0 HG2 GLU A 14 3.915 0.725 5.142 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.600 1.801 6.488 1.00 0.00 H new ATOM 211 N TYR A 15 2.133 1.806 8.379 1.00 0.00 N ATOM 212 CA TYR A 15 1.468 2.867 9.111 1.00 0.00 C ATOM 213 C TYR A 15 0.629 2.263 10.245 1.00 0.00 C ATOM 214 O TYR A 15 1.075 1.396 10.985 1.00 0.00 O ATOM 215 CB TYR A 15 0.643 3.699 8.121 1.00 0.00 C ATOM 216 CG TYR A 15 0.660 5.158 8.467 1.00 0.00 C ATOM 217 CD1 TYR A 15 1.752 5.990 8.031 1.00 0.00 C ATOM 218 CD2 TYR A 15 -0.417 5.739 9.225 1.00 0.00 C ATOM 219 CE1 TYR A 15 1.765 7.394 8.344 1.00 0.00 C ATOM 220 CE2 TYR A 15 -0.407 7.144 9.540 1.00 0.00 C ATOM 221 CZ TYR A 15 0.685 7.970 9.100 1.00 0.00 C ATOM 222 OH TYR A 15 0.697 9.316 9.404 1.00 0.00 O ATOM 0 H TYR A 15 1.825 1.680 7.415 1.00 0.00 H new ATOM 0 HA TYR A 15 2.187 3.536 9.583 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.036 3.560 7.114 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.386 3.340 8.114 1.00 0.00 H new ATOM 0 HD1 TYR A 15 2.565 5.558 7.466 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -1.236 5.119 9.559 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.584 8.015 8.012 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.219 7.577 10.106 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.106 9.542 9.918 1.00 0.00 H new ATOM 232 N GLN A 16 -0.601 2.791 10.328 1.00 0.00 N ATOM 233 CA GLN A 16 -1.457 2.455 11.444 1.00 0.00 C ATOM 234 C GLN A 16 -2.692 1.678 10.983 1.00 0.00 C ATOM 235 O GLN A 16 -2.706 1.036 9.944 1.00 0.00 O ATOM 236 CB GLN A 16 -1.873 3.750 12.132 1.00 0.00 C ATOM 237 CG GLN A 16 -1.663 3.616 13.638 1.00 0.00 C ATOM 238 CD GLN A 16 -2.008 4.927 14.347 1.00 0.00 C ATOM 239 OE1 GLN A 16 -3.101 5.464 14.220 1.00 0.00 O ATOM 240 NE2 GLN A 16 -0.997 5.397 15.099 1.00 0.00 N ATOM 0 H GLN A 16 -1.006 3.435 9.648 1.00 0.00 H new ATOM 0 HA GLN A 16 -0.912 1.814 12.138 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -1.288 4.584 11.745 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.919 3.968 11.918 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -2.286 2.811 14.027 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -0.627 3.346 13.844 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -0.117 4.884 15.148 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -1.110 6.267 15.620 1.00 0.00 H new ATOM 249 N CYS A 17 -3.713 1.791 11.848 1.00 0.00 N ATOM 250 CA CYS A 17 -4.720 0.742 11.877 1.00 0.00 C ATOM 251 C CYS A 17 -6.084 1.263 11.415 1.00 0.00 C ATOM 252 O CYS A 17 -6.730 2.065 12.078 1.00 0.00 O ATOM 253 CB CYS A 17 -4.818 0.146 13.278 1.00 0.00 C ATOM 254 SG CYS A 17 -3.291 -0.688 13.731 1.00 0.00 S ATOM 0 H CYS A 17 -3.853 2.561 12.502 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.414 -0.040 11.182 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.033 0.935 13.999 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.648 -0.559 13.320 1.00 0.00 H new ATOM 259 N GLN A 18 -6.467 0.747 10.233 1.00 0.00 N ATOM 260 CA GLN A 18 -7.814 0.298 9.995 1.00 0.00 C ATOM 261 C GLN A 18 -7.927 -1.206 10.254 1.00 0.00 C ATOM 262 O GLN A 18 -7.170 -2.009 9.724 1.00 0.00 O ATOM 263 CB GLN A 18 -8.156 0.566 8.525 1.00 0.00 C ATOM 264 CG GLN A 18 -6.976 0.907 7.603 1.00 0.00 C ATOM 265 CD GLN A 18 -6.598 2.393 7.676 1.00 0.00 C ATOM 266 OE1 GLN A 18 -5.966 2.934 6.776 1.00 0.00 O ATOM 267 NE2 GLN A 18 -7.021 3.014 8.793 1.00 0.00 N ATOM 0 H GLN A 18 -5.843 0.638 9.434 1.00 0.00 H new ATOM 0 HA GLN A 18 -8.495 0.827 10.661 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -8.659 -0.314 8.125 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -8.871 1.388 8.484 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -6.114 0.300 7.879 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -7.233 0.648 6.576 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -7.543 2.495 9.499 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -6.819 4.004 8.934 1.00 0.00 H new ATOM 276 N PRO A 19 -8.933 -1.533 11.091 1.00 0.00 N ATOM 277 CA PRO A 19 -9.927 -2.555 10.788 1.00 0.00 C ATOM 278 C PRO A 19 -10.852 -2.213 9.616 1.00 0.00 C ATOM 279 O PRO A 19 -11.938 -1.671 9.780 1.00 0.00 O ATOM 280 CB PRO A 19 -10.737 -2.715 12.077 1.00 0.00 C ATOM 281 CG PRO A 19 -10.146 -1.751 13.114 1.00 0.00 C ATOM 282 CD PRO A 19 -9.044 -0.954 12.418 1.00 0.00 C ATOM 0 HA PRO A 19 -9.424 -3.469 10.471 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -11.789 -2.490 11.900 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -10.687 -3.743 12.436 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -10.916 -1.084 13.501 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -9.744 -2.301 13.965 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -9.298 0.105 12.365 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.101 -1.029 12.960 1.00 0.00 H new ATOM 290 N LEU A 20 -10.333 -2.590 8.430 1.00 0.00 N ATOM 291 CA LEU A 20 -11.140 -3.197 7.379 1.00 0.00 C ATOM 292 C LEU A 20 -12.488 -3.699 7.902 1.00 0.00 C ATOM 293 O LEU A 20 -13.554 -3.363 7.400 1.00 0.00 O ATOM 294 CB LEU A 20 -10.349 -4.325 6.731 1.00 0.00 C ATOM 295 CG LEU A 20 -11.283 -5.146 5.868 1.00 0.00 C ATOM 296 CD1 LEU A 20 -12.115 -4.273 4.926 1.00 0.00 C ATOM 297 CD2 LEU A 20 -10.554 -6.234 5.090 1.00 0.00 C ATOM 0 H LEU A 20 -9.349 -2.479 8.185 1.00 0.00 H new ATOM 0 HA LEU A 20 -11.365 -2.434 6.634 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.538 -3.918 6.127 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -9.893 -4.953 7.496 1.00 0.00 H new ATOM 0 HG LEU A 20 -11.967 -5.640 6.558 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -12.770 -4.906 4.327 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -12.717 -3.578 5.511 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -11.451 -3.712 4.268 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -11.270 -6.793 4.488 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -9.809 -5.778 4.438 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -10.060 -6.911 5.787 1.00 0.00 H new ATOM 309 N ASN A 21 -12.339 -4.531 8.940 1.00 0.00 N ATOM 310 CA ASN A 21 -13.516 -5.142 9.524 1.00 0.00 C ATOM 311 C ASN A 21 -14.171 -6.065 8.499 1.00 0.00 C ATOM 312 O ASN A 21 -14.294 -5.752 7.321 1.00 0.00 O ATOM 313 CB ASN A 21 -14.522 -4.099 9.991 1.00 0.00 C ATOM 314 CG ASN A 21 -14.219 -3.554 11.382 1.00 0.00 C ATOM 315 OD1 ASN A 21 -13.317 -3.993 12.085 1.00 0.00 O ATOM 316 ND2 ASN A 21 -15.068 -2.567 11.714 1.00 0.00 N ATOM 0 H ASN A 21 -11.450 -4.783 9.371 1.00 0.00 H new ATOM 0 HA ASN A 21 -13.200 -5.713 10.397 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -14.537 -3.273 9.279 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -15.519 -4.539 9.989 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -14.991 -2.113 12.624 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -15.789 -2.272 11.056 1.00 0.00 H new ATOM 322 N GLN A 22 -14.581 -7.223 9.047 1.00 0.00 N ATOM 323 CA GLN A 22 -14.077 -8.476 8.512 1.00 0.00 C ATOM 324 C GLN A 22 -12.578 -8.681 8.808 1.00 0.00 C ATOM 325 O GLN A 22 -11.903 -9.433 8.115 1.00 0.00 O ATOM 326 CB GLN A 22 -14.305 -8.504 7.000 1.00 0.00 C ATOM 327 CG GLN A 22 -14.161 -9.914 6.426 1.00 0.00 C ATOM 328 CD GLN A 22 -13.529 -9.845 5.034 1.00 0.00 C ATOM 329 OE1 GLN A 22 -13.329 -8.778 4.467 1.00 0.00 O ATOM 330 NE2 GLN A 22 -13.231 -11.056 4.531 1.00 0.00 N ATOM 0 H GLN A 22 -15.233 -7.307 9.827 1.00 0.00 H new ATOM 0 HA GLN A 22 -14.619 -9.286 9.000 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -15.301 -8.121 6.776 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -13.591 -7.840 6.513 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -13.544 -10.524 7.086 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -15.138 -10.395 6.369 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -13.432 -11.897 5.073 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -12.804 -11.134 3.608 1.00 0.00 H new ATOM 339 N THR A 23 -12.091 -7.987 9.858 1.00 0.00 N ATOM 340 CA THR A 23 -10.827 -7.303 9.660 1.00 0.00 C ATOM 341 C THR A 23 -9.816 -8.255 9.028 1.00 0.00 C ATOM 342 O THR A 23 -9.405 -9.256 9.602 1.00 0.00 O ATOM 343 CB THR A 23 -10.277 -6.757 10.976 1.00 0.00 C ATOM 344 OG1 THR A 23 -9.701 -7.805 11.713 1.00 0.00 O ATOM 345 CG2 THR A 23 -11.361 -6.076 11.809 1.00 0.00 C ATOM 0 H THR A 23 -12.523 -7.895 10.777 1.00 0.00 H new ATOM 0 HA THR A 23 -11.000 -6.459 8.992 1.00 0.00 H new ATOM 0 HB THR A 23 -9.524 -6.006 10.738 1.00 0.00 H new ATOM 0 HG1 THR A 23 -9.797 -8.645 11.217 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.926 -5.702 12.736 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.784 -5.244 11.246 1.00 0.00 H new ATOM 0 HG23 THR A 23 -12.147 -6.795 12.041 1.00 0.00 H new ATOM 353 N SER A 24 -9.455 -7.854 7.800 1.00 0.00 N ATOM 354 CA SER A 24 -8.039 -7.841 7.459 1.00 0.00 C ATOM 355 C SER A 24 -7.169 -7.061 8.457 1.00 0.00 C ATOM 356 O SER A 24 -5.997 -7.348 8.671 1.00 0.00 O ATOM 357 CB SER A 24 -7.882 -7.248 6.068 1.00 0.00 C ATOM 358 OG SER A 24 -6.622 -7.543 5.522 1.00 0.00 O ATOM 0 H SER A 24 -10.093 -7.550 7.064 1.00 0.00 H new ATOM 0 HA SER A 24 -7.688 -8.872 7.495 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.663 -7.638 5.415 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.015 -6.167 6.115 1.00 0.00 H new ATOM 0 HG SER A 24 -6.553 -7.149 4.627 1.00 0.00 H new ATOM 364 N TYR A 25 -7.850 -6.072 9.041 1.00 0.00 N ATOM 365 CA TYR A 25 -7.290 -4.757 9.307 1.00 0.00 C ATOM 366 C TYR A 25 -6.017 -4.512 8.509 1.00 0.00 C ATOM 367 O TYR A 25 -5.034 -5.240 8.560 1.00 0.00 O ATOM 368 CB TYR A 25 -7.006 -4.569 10.796 1.00 0.00 C ATOM 369 CG TYR A 25 -6.140 -5.668 11.345 1.00 0.00 C ATOM 370 CD1 TYR A 25 -4.709 -5.600 11.206 1.00 0.00 C ATOM 371 CD2 TYR A 25 -6.736 -6.801 12.005 1.00 0.00 C ATOM 372 CE1 TYR A 25 -3.878 -6.663 11.709 1.00 0.00 C ATOM 373 CE2 TYR A 25 -5.909 -7.866 12.508 1.00 0.00 C ATOM 374 CZ TYR A 25 -4.480 -7.797 12.357 1.00 0.00 C ATOM 375 OH TYR A 25 -3.686 -8.822 12.831 1.00 0.00 O ATOM 0 H TYR A 25 -8.819 -6.170 9.344 1.00 0.00 H new ATOM 0 HA TYR A 25 -8.038 -4.029 8.993 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -6.516 -3.608 10.954 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.948 -4.541 11.344 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.256 -4.747 10.722 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -7.808 -6.852 12.123 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -2.805 -6.609 11.600 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -6.361 -8.716 12.998 1.00 0.00 H new ATOM 0 HH TYR A 25 -4.250 -9.510 13.242 1.00 0.00 H new ATOM 385 N LEU A 26 -6.148 -3.402 7.778 1.00 0.00 N ATOM 386 CA LEU A 26 -5.561 -3.344 6.450 1.00 0.00 C ATOM 387 C LEU A 26 -4.443 -2.281 6.296 1.00 0.00 C ATOM 388 O LEU A 26 -3.599 -2.324 5.409 1.00 0.00 O ATOM 389 CB LEU A 26 -6.731 -3.134 5.508 1.00 0.00 C ATOM 390 CG LEU A 26 -7.158 -1.681 5.421 1.00 0.00 C ATOM 391 CD1 LEU A 26 -7.259 -1.238 3.982 1.00 0.00 C ATOM 392 CD2 LEU A 26 -8.493 -1.538 6.118 1.00 0.00 C ATOM 0 H LEU A 26 -6.640 -2.560 8.076 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.027 -4.266 6.222 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.460 -3.489 4.514 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.575 -3.737 5.843 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.415 -1.047 5.905 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -7.567 -0.193 3.944 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -6.288 -1.349 3.498 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -7.995 -1.852 3.463 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.820 -0.499 6.068 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.229 -2.175 5.628 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.393 -1.837 7.161 1.00 0.00 H new ATOM 404 N CYS A 27 -4.541 -1.346 7.248 1.00 0.00 N ATOM 405 CA CYS A 27 -3.484 -0.530 7.766 1.00 0.00 C ATOM 406 C CYS A 27 -3.091 0.579 6.786 1.00 0.00 C ATOM 407 O CYS A 27 -3.075 0.403 5.574 1.00 0.00 O ATOM 408 CB CYS A 27 -2.324 -1.450 8.105 1.00 0.00 C ATOM 409 SG CYS A 27 -2.580 -2.467 9.583 1.00 0.00 S ATOM 0 H CYS A 27 -5.434 -1.140 7.696 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.810 -0.008 8.666 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.137 -2.107 7.255 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.427 -0.847 8.245 1.00 0.00 H new ATOM 414 N VAL A 28 -2.778 1.731 7.411 1.00 0.00 N ATOM 415 CA VAL A 28 -2.938 2.983 6.696 1.00 0.00 C ATOM 416 C VAL A 28 -1.623 3.335 6.013 1.00 0.00 C ATOM 417 O VAL A 28 -0.649 2.593 6.052 1.00 0.00 O ATOM 418 CB VAL A 28 -3.310 4.141 7.630 1.00 0.00 C ATOM 419 CG1 VAL A 28 -4.312 5.075 6.950 1.00 0.00 C ATOM 420 CG2 VAL A 28 -3.835 3.683 8.993 1.00 0.00 C ATOM 0 H VAL A 28 -2.429 1.808 8.366 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.744 2.847 5.975 1.00 0.00 H new ATOM 0 HB VAL A 28 -2.386 4.683 7.830 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -4.565 5.891 7.626 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -3.871 5.482 6.040 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -5.215 4.519 6.698 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.078 4.555 9.601 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.730 3.077 8.853 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.071 3.091 9.497 1.00 0.00 H new ATOM 430 N CYS A 29 -1.674 4.519 5.382 1.00 0.00 N ATOM 431 CA CYS A 29 -0.401 5.048 4.970 1.00 0.00 C ATOM 432 C CYS A 29 -0.426 6.574 5.051 1.00 0.00 C ATOM 433 O CYS A 29 -1.109 7.180 5.867 1.00 0.00 O ATOM 434 CB CYS A 29 -0.198 4.552 3.542 1.00 0.00 C ATOM 435 SG CYS A 29 0.057 2.753 3.578 1.00 0.00 S ATOM 0 H CYS A 29 -2.505 5.071 5.169 1.00 0.00 H new ATOM 0 HA CYS A 29 0.420 4.721 5.608 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.066 4.798 2.930 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.662 5.046 3.089 1.00 0.00 H new ATOM 440 N ALA A 30 0.377 7.132 4.134 1.00 0.00 N ATOM 441 CA ALA A 30 0.399 8.579 3.984 1.00 0.00 C ATOM 442 C ALA A 30 -0.914 9.145 3.424 1.00 0.00 C ATOM 443 O ALA A 30 -0.928 10.177 2.764 1.00 0.00 O ATOM 444 CB ALA A 30 1.506 8.941 3.003 1.00 0.00 C ATOM 0 H ALA A 30 0.997 6.618 3.508 1.00 0.00 H new ATOM 0 HA ALA A 30 0.556 9.004 4.975 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.540 10.023 2.876 1.00 0.00 H new ATOM 0 HB2 ALA A 30 2.463 8.591 3.389 1.00 0.00 H new ATOM 0 HB3 ALA A 30 1.308 8.469 2.041 1.00 0.00 H new ATOM 450 N GLU A 31 -2.000 8.424 3.735 1.00 0.00 N ATOM 451 CA GLU A 31 -2.635 7.561 2.759 1.00 0.00 C ATOM 452 C GLU A 31 -2.628 8.201 1.365 1.00 0.00 C ATOM 453 O GLU A 31 -2.455 9.402 1.201 1.00 0.00 O ATOM 454 CB GLU A 31 -4.049 7.251 3.266 1.00 0.00 C ATOM 455 CG GLU A 31 -5.173 7.596 2.289 1.00 0.00 C ATOM 456 CD GLU A 31 -5.402 6.441 1.312 1.00 0.00 C ATOM 457 OE1 GLU A 31 -4.806 5.382 1.504 1.00 0.00 O ATOM 458 OE2 GLU A 31 -6.173 6.614 0.369 1.00 0.00 O ATOM 0 H GLU A 31 -2.447 8.428 4.652 1.00 0.00 H new ATOM 0 HA GLU A 31 -2.083 6.627 2.649 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -4.109 6.189 3.506 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -4.214 7.797 4.195 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.091 7.803 2.839 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -4.920 8.502 1.738 1.00 0.00 H new ATOM 465 N GLY A 32 -2.838 7.308 0.379 1.00 0.00 N ATOM 466 CA GLY A 32 -1.810 7.102 -0.626 1.00 0.00 C ATOM 467 C GLY A 32 -1.887 5.671 -1.171 1.00 0.00 C ATOM 468 O GLY A 32 -1.872 5.423 -2.370 1.00 0.00 O ATOM 0 H GLY A 32 -3.680 6.743 0.268 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.937 7.817 -1.439 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.826 7.283 -0.193 1.00 0.00 H new ATOM 472 N PHE A 33 -1.980 4.764 -0.186 1.00 0.00 N ATOM 473 CA PHE A 33 -0.996 3.719 0.015 1.00 0.00 C ATOM 474 C PHE A 33 -1.674 2.719 0.980 1.00 0.00 C ATOM 475 O PHE A 33 -2.012 3.059 2.105 1.00 0.00 O ATOM 476 CB PHE A 33 0.278 4.394 0.555 1.00 0.00 C ATOM 477 CG PHE A 33 1.419 4.404 -0.437 1.00 0.00 C ATOM 478 CD1 PHE A 33 1.234 4.926 -1.767 1.00 0.00 C ATOM 479 CD2 PHE A 33 2.718 3.897 -0.061 1.00 0.00 C ATOM 480 CE1 PHE A 33 2.334 4.983 -2.692 1.00 0.00 C ATOM 481 CE2 PHE A 33 3.810 3.915 -0.998 1.00 0.00 C ATOM 482 CZ PHE A 33 3.621 4.475 -2.308 1.00 0.00 C ATOM 0 H PHE A 33 -2.745 4.745 0.488 1.00 0.00 H new ATOM 0 HA PHE A 33 -0.687 3.173 -0.876 1.00 0.00 H new ATOM 0 HB2 PHE A 33 0.044 5.420 0.839 1.00 0.00 H new ATOM 0 HB3 PHE A 33 0.598 3.878 1.460 1.00 0.00 H new ATOM 0 HD1 PHE A 33 0.260 5.278 -2.072 1.00 0.00 H new ATOM 0 HD2 PHE A 33 2.871 3.501 0.932 1.00 0.00 H new ATOM 0 HE1 PHE A 33 2.192 5.408 -3.675 1.00 0.00 H new ATOM 0 HE2 PHE A 33 4.770 3.508 -0.717 1.00 0.00 H new ATOM 0 HZ PHE A 33 4.447 4.514 -3.003 1.00 0.00 H new ATOM 492 N ALA A 34 -1.926 1.491 0.474 1.00 0.00 N ATOM 493 CA ALA A 34 -2.837 0.657 1.256 1.00 0.00 C ATOM 494 C ALA A 34 -2.465 -0.845 1.157 1.00 0.00 C ATOM 495 O ALA A 34 -1.302 -1.205 1.267 1.00 0.00 O ATOM 496 CB ALA A 34 -4.280 1.004 0.893 1.00 0.00 C ATOM 0 H ALA A 34 -1.550 1.092 -0.386 1.00 0.00 H new ATOM 0 HA ALA A 34 -2.734 0.874 2.319 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -4.961 0.383 1.475 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.468 2.055 1.114 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -4.442 0.822 -0.169 1.00 0.00 H new ATOM 502 N PRO A 35 -3.458 -1.746 0.972 1.00 0.00 N ATOM 503 CA PRO A 35 -3.110 -3.079 0.507 1.00 0.00 C ATOM 504 C PRO A 35 -2.580 -3.087 -0.929 1.00 0.00 C ATOM 505 O PRO A 35 -3.330 -3.132 -1.897 1.00 0.00 O ATOM 506 CB PRO A 35 -4.377 -3.922 0.664 1.00 0.00 C ATOM 507 CG PRO A 35 -5.388 -3.058 1.429 1.00 0.00 C ATOM 508 CD PRO A 35 -4.830 -1.632 1.457 1.00 0.00 C ATOM 0 HA PRO A 35 -2.289 -3.490 1.094 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -4.773 -4.211 -0.310 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -4.165 -4.843 1.208 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -6.362 -3.081 0.941 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -5.530 -3.436 2.441 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -5.417 -0.967 0.823 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -4.858 -1.218 2.465 1.00 0.00 H new ATOM 516 N ILE A 36 -1.232 -3.038 -0.990 1.00 0.00 N ATOM 517 CA ILE A 36 -0.514 -4.010 -1.802 1.00 0.00 C ATOM 518 C ILE A 36 -1.207 -5.384 -1.740 1.00 0.00 C ATOM 519 O ILE A 36 -1.810 -5.746 -0.737 1.00 0.00 O ATOM 520 CB ILE A 36 0.924 -4.044 -1.300 1.00 0.00 C ATOM 521 CG1 ILE A 36 1.805 -4.993 -2.114 1.00 0.00 C ATOM 522 CG2 ILE A 36 0.971 -4.336 0.195 1.00 0.00 C ATOM 523 CD1 ILE A 36 2.703 -5.846 -1.231 1.00 0.00 C ATOM 0 H ILE A 36 -0.648 -2.359 -0.502 1.00 0.00 H new ATOM 0 HA ILE A 36 -0.515 -3.730 -2.855 1.00 0.00 H new ATOM 0 HB ILE A 36 1.348 -3.051 -1.450 1.00 0.00 H new ATOM 0 HG12 ILE A 36 1.173 -5.642 -2.720 1.00 0.00 H new ATOM 0 HG13 ILE A 36 2.420 -4.414 -2.802 1.00 0.00 H new ATOM 0 HG21 ILE A 36 2.008 -4.355 0.530 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.430 -3.559 0.735 1.00 0.00 H new ATOM 0 HG23 ILE A 36 0.509 -5.303 0.392 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.309 -6.503 -1.855 1.00 0.00 H new ATOM 0 HD12 ILE A 36 3.356 -5.200 -0.644 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.089 -6.447 -0.561 1.00 0.00 H new ATOM 535 N PRO A 37 -1.092 -6.134 -2.863 1.00 0.00 N ATOM 536 CA PRO A 37 -1.135 -7.586 -2.818 1.00 0.00 C ATOM 537 C PRO A 37 -0.298 -8.151 -1.679 1.00 0.00 C ATOM 538 O PRO A 37 0.672 -7.550 -1.238 1.00 0.00 O ATOM 539 CB PRO A 37 -0.549 -8.039 -4.153 1.00 0.00 C ATOM 540 CG PRO A 37 -0.561 -6.813 -5.077 1.00 0.00 C ATOM 541 CD PRO A 37 -0.827 -5.592 -4.191 1.00 0.00 C ATOM 0 HA PRO A 37 -2.154 -7.936 -2.652 1.00 0.00 H new ATOM 0 HB2 PRO A 37 0.465 -8.416 -4.023 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -1.138 -8.851 -4.579 1.00 0.00 H new ATOM 0 HG2 PRO A 37 0.391 -6.712 -5.598 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -1.333 -6.912 -5.840 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.031 -4.920 -4.178 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -1.677 -5.016 -4.558 1.00 0.00 H new ATOM 549 N HIS A 38 -0.732 -9.346 -1.230 1.00 0.00 N ATOM 550 CA HIS A 38 -0.536 -9.733 0.163 1.00 0.00 C ATOM 551 C HIS A 38 -0.230 -8.527 1.068 1.00 0.00 C ATOM 552 O HIS A 38 -0.854 -7.475 1.002 1.00 0.00 O ATOM 553 CB HIS A 38 0.457 -10.905 0.287 1.00 0.00 C ATOM 554 CG HIS A 38 1.888 -10.597 -0.063 1.00 0.00 C ATOM 555 ND1 HIS A 38 2.372 -9.834 -1.058 1.00 0.00 N flip ATOM 556 CD2 HIS A 38 3.051 -11.111 0.675 1.00 0.00 C flip ATOM 557 CE1 HIS A 38 3.843 -9.836 -0.994 1.00 0.00 C flip ATOM 558 NE2 HIS A 38 4.134 -10.612 0.062 1.00 0.00 N flip ATOM 0 H HIS A 38 -1.210 -10.040 -1.805 1.00 0.00 H new ATOM 0 HA HIS A 38 -1.482 -10.118 0.545 1.00 0.00 H new ATOM 0 HB2 HIS A 38 0.426 -11.275 1.312 1.00 0.00 H new ATOM 0 HB3 HIS A 38 0.113 -11.716 -0.355 1.00 0.00 H new ATOM 0 HD2 HIS A 38 3.036 -11.760 1.538 1.00 0.00 H new ATOM 0 HE1 HIS A 38 4.534 -9.327 -1.650 1.00 0.00 H new ATOM 0 HE2 HIS A 38 5.088 -10.804 0.369 1.00 0.00 H new ATOM 566 N GLU A 39 0.773 -8.787 1.904 1.00 0.00 N ATOM 567 CA GLU A 39 0.699 -8.493 3.310 1.00 0.00 C ATOM 568 C GLU A 39 -0.041 -7.174 3.544 1.00 0.00 C ATOM 569 O GLU A 39 0.537 -6.095 3.493 1.00 0.00 O ATOM 570 CB GLU A 39 2.111 -8.432 3.904 1.00 0.00 C ATOM 571 CG GLU A 39 3.251 -8.345 2.879 1.00 0.00 C ATOM 572 CD GLU A 39 4.584 -8.651 3.565 1.00 0.00 C ATOM 573 OE1 GLU A 39 4.577 -9.351 4.576 1.00 0.00 O ATOM 574 OE2 GLU A 39 5.615 -8.186 3.082 1.00 0.00 O ATOM 0 H GLU A 39 1.655 -9.208 1.613 1.00 0.00 H new ATOM 0 HA GLU A 39 0.142 -9.287 3.808 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.172 -7.568 4.565 1.00 0.00 H new ATOM 0 HB3 GLU A 39 2.266 -9.317 4.521 1.00 0.00 H new ATOM 0 HG2 GLU A 39 3.078 -9.051 2.067 1.00 0.00 H new ATOM 0 HG3 GLU A 39 3.279 -7.350 2.435 1.00 0.00 H new ATOM 581 N PRO A 40 -1.359 -7.320 3.808 1.00 0.00 N ATOM 582 CA PRO A 40 -2.194 -6.197 4.199 1.00 0.00 C ATOM 583 C PRO A 40 -1.836 -5.688 5.597 1.00 0.00 C ATOM 584 O PRO A 40 -2.681 -5.585 6.478 1.00 0.00 O ATOM 585 CB PRO A 40 -3.626 -6.740 4.204 1.00 0.00 C ATOM 586 CG PRO A 40 -3.544 -8.247 3.921 1.00 0.00 C ATOM 587 CD PRO A 40 -2.068 -8.584 3.694 1.00 0.00 C ATOM 0 HA PRO A 40 -2.061 -5.358 3.516 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -4.104 -6.555 5.166 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.230 -6.239 3.447 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -3.945 -8.818 4.758 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.137 -8.507 3.044 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.711 -9.302 4.432 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -1.914 -9.033 2.713 1.00 0.00 H new ATOM 595 N HIS A 41 -0.533 -5.378 5.741 1.00 0.00 N ATOM 596 CA HIS A 41 -0.196 -4.239 6.595 1.00 0.00 C ATOM 597 C HIS A 41 0.327 -3.002 5.844 1.00 0.00 C ATOM 598 O HIS A 41 0.417 -1.909 6.390 1.00 0.00 O ATOM 599 CB HIS A 41 0.856 -4.655 7.616 1.00 0.00 C ATOM 600 CG HIS A 41 2.124 -5.114 6.952 1.00 0.00 C ATOM 601 ND1 HIS A 41 2.488 -6.504 6.651 1.00 0.00 N ATOM 602 CD2 HIS A 41 3.134 -4.342 6.517 1.00 0.00 C ATOM 603 CE1 HIS A 41 3.687 -6.452 6.048 1.00 0.00 C ATOM 604 NE2 HIS A 41 4.180 -5.207 5.947 1.00 0.00 N ATOM 0 H HIS A 41 0.251 -5.866 5.308 1.00 0.00 H new ATOM 0 HA HIS A 41 -1.135 -3.948 7.067 1.00 0.00 H new ATOM 0 HB2 HIS A 41 1.074 -3.816 8.276 1.00 0.00 H new ATOM 0 HB3 HIS A 41 0.461 -5.457 8.240 1.00 0.00 H new ATOM 0 HD1 HIS A 41 1.941 -7.340 6.858 1.00 0.00 H new ATOM 0 HD2 HIS A 41 3.172 -3.264 6.576 1.00 0.00 H new ATOM 0 HE1 HIS A 41 4.204 -7.326 5.680 1.00 0.00 H new ATOM 612 N ARG A 42 0.662 -3.253 4.578 1.00 0.00 N ATOM 613 CA ARG A 42 1.527 -2.339 3.858 1.00 0.00 C ATOM 614 C ARG A 42 0.697 -1.218 3.247 1.00 0.00 C ATOM 615 O ARG A 42 -0.507 -1.116 3.449 1.00 0.00 O ATOM 616 CB ARG A 42 2.272 -3.086 2.757 1.00 0.00 C ATOM 617 CG ARG A 42 3.606 -3.625 3.268 1.00 0.00 C ATOM 618 CD ARG A 42 3.721 -5.133 3.069 1.00 0.00 C ATOM 619 NE ARG A 42 5.070 -5.576 3.362 1.00 0.00 N ATOM 620 CZ ARG A 42 6.066 -5.135 2.572 1.00 0.00 C ATOM 621 NH1 ARG A 42 6.042 -5.389 1.267 1.00 0.00 N ATOM 622 NH2 ARG A 42 7.073 -4.444 3.098 1.00 0.00 N ATOM 0 H ARG A 42 0.352 -4.066 4.045 1.00 0.00 H new ATOM 0 HA ARG A 42 2.251 -1.913 4.553 1.00 0.00 H new ATOM 0 HB2 ARG A 42 1.659 -3.910 2.392 1.00 0.00 H new ATOM 0 HB3 ARG A 42 2.445 -2.419 1.912 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.423 -3.126 2.747 1.00 0.00 H new ATOM 0 HG3 ARG A 42 3.712 -3.389 4.327 1.00 0.00 H new ATOM 0 HD2 ARG A 42 3.013 -5.648 3.718 1.00 0.00 H new ATOM 0 HD3 ARG A 42 3.460 -5.393 2.043 1.00 0.00 H new ATOM 0 HE ARG A 42 5.259 -6.203 4.144 1.00 0.00 H new ATOM 0 HH11 ARG A 42 5.268 -5.918 0.865 1.00 0.00 H new ATOM 0 HH12 ARG A 42 6.797 -5.055 0.668 1.00 0.00 H new ATOM 0 HH21 ARG A 42 7.090 -4.249 4.099 1.00 0.00 H new ATOM 0 HH22 ARG A 42 7.829 -4.109 2.500 1.00 0.00 H new ATOM 636 N CYS A 43 1.432 -0.387 2.488 1.00 0.00 N ATOM 637 CA CYS A 43 0.813 0.325 1.420 1.00 0.00 C ATOM 638 C CYS A 43 0.881 -0.427 0.096 1.00 0.00 C ATOM 639 O CYS A 43 -0.080 -0.679 -0.621 1.00 0.00 O ATOM 640 CB CYS A 43 1.614 1.589 1.287 1.00 0.00 C ATOM 641 SG CYS A 43 1.935 2.445 2.855 1.00 0.00 S ATOM 0 H CYS A 43 2.429 -0.212 2.610 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.243 0.483 1.637 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.568 1.352 0.815 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.087 2.269 0.617 1.00 0.00 H new ATOM 646 N GLN A 44 2.161 -0.696 -0.139 1.00 0.00 N ATOM 647 CA GLN A 44 2.753 -0.733 -1.467 1.00 0.00 C ATOM 648 C GLN A 44 1.725 -0.429 -2.563 1.00 0.00 C ATOM 649 O GLN A 44 0.791 -1.182 -2.810 1.00 0.00 O ATOM 650 CB GLN A 44 3.444 -2.076 -1.704 1.00 0.00 C ATOM 651 CG GLN A 44 4.962 -1.914 -1.805 1.00 0.00 C ATOM 652 CD GLN A 44 5.645 -2.734 -0.708 1.00 0.00 C ATOM 653 OE1 GLN A 44 6.438 -3.630 -0.969 1.00 0.00 O ATOM 654 NE2 GLN A 44 5.278 -2.362 0.531 1.00 0.00 N ATOM 0 H GLN A 44 2.828 -0.898 0.606 1.00 0.00 H new ATOM 0 HA GLN A 44 3.505 0.054 -1.519 1.00 0.00 H new ATOM 0 HB2 GLN A 44 3.203 -2.759 -0.890 1.00 0.00 H new ATOM 0 HB3 GLN A 44 3.063 -2.526 -2.621 1.00 0.00 H new ATOM 0 HG2 GLN A 44 5.307 -2.242 -2.785 1.00 0.00 H new ATOM 0 HG3 GLN A 44 5.232 -0.863 -1.707 1.00 0.00 H new ATOM 0 HE21 GLN A 44 4.609 -1.603 0.658 1.00 0.00 H new ATOM 0 HE22 GLN A 44 5.669 -2.839 1.343 1.00 0.00 H new ATOM 663 N MET A 45 1.989 0.731 -3.192 1.00 0.00 N ATOM 664 CA MET A 45 0.988 1.784 -3.241 1.00 0.00 C ATOM 665 C MET A 45 -0.398 1.215 -3.557 1.00 0.00 C ATOM 666 O MET A 45 -0.551 0.154 -4.149 1.00 0.00 O ATOM 667 CB MET A 45 1.368 2.776 -4.340 1.00 0.00 C ATOM 668 CG MET A 45 1.076 2.235 -5.734 1.00 0.00 C ATOM 669 SD MET A 45 1.703 0.570 -5.961 1.00 0.00 S ATOM 670 CE MET A 45 0.937 0.311 -7.562 1.00 0.00 C ATOM 0 H MET A 45 2.869 0.950 -3.660 1.00 0.00 H new ATOM 0 HA MET A 45 0.953 2.272 -2.267 1.00 0.00 H new ATOM 0 HB2 MET A 45 0.820 3.706 -4.192 1.00 0.00 H new ATOM 0 HB3 MET A 45 2.429 3.015 -4.260 1.00 0.00 H new ATOM 0 HG2 MET A 45 -0.000 2.243 -5.906 1.00 0.00 H new ATOM 0 HG3 MET A 45 1.523 2.894 -6.478 1.00 0.00 H new ATOM 0 HE1 MET A 45 1.584 -0.313 -8.178 1.00 0.00 H new ATOM 0 HE2 MET A 45 -0.025 -0.184 -7.429 1.00 0.00 H new ATOM 0 HE3 MET A 45 0.785 1.272 -8.053 1.00 0.00 H new ATOM 680 N PHE A 46 -1.389 2.014 -3.124 1.00 0.00 N ATOM 681 CA PHE A 46 -2.742 1.525 -3.101 1.00 0.00 C ATOM 682 C PHE A 46 -3.360 1.391 -4.513 1.00 0.00 C ATOM 683 O PHE A 46 -4.572 1.293 -4.655 1.00 0.00 O ATOM 684 CB PHE A 46 -3.518 2.441 -2.116 1.00 0.00 C ATOM 685 CG PHE A 46 -4.817 3.024 -2.608 1.00 0.00 C ATOM 686 CD1 PHE A 46 -4.818 4.235 -3.389 1.00 0.00 C ATOM 687 CD2 PHE A 46 -6.068 2.389 -2.283 1.00 0.00 C ATOM 688 CE1 PHE A 46 -6.060 4.814 -3.831 1.00 0.00 C ATOM 689 CE2 PHE A 46 -7.312 2.965 -2.723 1.00 0.00 C ATOM 690 CZ PHE A 46 -7.306 4.179 -3.496 1.00 0.00 C ATOM 0 H PHE A 46 -1.266 2.972 -2.797 1.00 0.00 H new ATOM 0 HA PHE A 46 -2.792 0.497 -2.742 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -3.724 1.869 -1.211 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -2.863 3.264 -1.831 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -3.883 4.711 -3.644 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.073 1.476 -1.706 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -6.056 5.724 -4.413 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -8.248 2.487 -2.473 1.00 0.00 H new ATOM 0 HZ PHE A 46 -8.238 4.614 -3.825 1.00 0.00 H new ATOM 700 N CYS A 47 -2.480 1.385 -5.535 0.60 0.34 N ATOM 701 CA CYS A 47 -2.418 2.569 -6.375 0.80 0.59 C ATOM 702 C CYS A 47 -3.832 3.063 -6.704 1.30 0.67 C ATOM 703 O CYS A 47 -4.139 4.246 -6.628 1.90 0.91 O ATOM 704 CB CYS A 47 -1.655 2.300 -7.667 0.60 0.04 C ATOM 705 SG CYS A 47 -0.340 3.523 -7.896 1.30 0.09 S ATOM 0 H CYS A 47 -1.847 0.623 -5.778 0.60 0.34 H new ATOM 0 HA CYS A 47 -1.884 3.339 -5.818 0.80 0.59 H new ATOM 0 HB2 CYS A 47 -1.227 1.298 -7.641 0.60 0.04 H new ATOM 0 HB3 CYS A 47 -2.340 2.332 -8.514 0.60 0.04 H new ATOM 710 N ASN A 48 -4.658 2.063 -7.064 1.70 0.68 N ATOM 711 CA ASN A 48 -5.904 2.372 -7.748 2.30 0.15 C ATOM 712 C ASN A 48 -6.653 3.477 -6.998 1.90 0.99 C ATOM 713 O ASN A 48 -7.347 3.237 -6.017 2.30 0.81 O ATOM 714 CB ASN A 48 -6.806 1.133 -7.908 3.00 0.40 C ATOM 715 CG ASN A 48 -6.445 -0.023 -6.961 3.70 0.96 C ATOM 716 OD1 ASN A 48 -5.531 -0.799 -7.211 4.40 0.38 O ATOM 717 ND2 ASN A 48 -7.223 -0.081 -5.865 4.10 0.67 N ATOM 0 H ASN A 48 -4.485 1.072 -6.896 1.70 0.68 H new ATOM 0 HA ASN A 48 -5.649 2.717 -8.750 2.30 0.15 H new ATOM 0 HB2 ASN A 48 -7.842 1.424 -7.733 3.00 0.40 H new ATOM 0 HB3 ASN A 48 -6.744 0.780 -8.937 3.00 0.40 H new ATOM 0 HD21 ASN A 48 -7.070 -0.811 -5.169 4.10 0.67 H new ATOM 0 HD22 ASN A 48 -7.966 0.605 -5.730 4.10 0.67 H new ATOM 723 N GLN A 49 -6.463 4.699 -7.530 2.00 0.52 N ATOM 724 CA GLN A 49 -6.942 4.954 -8.876 2.00 0.59 C ATOM 725 C GLN A 49 -5.778 4.873 -9.866 1.80 0.11 C ATOM 726 O GLN A 49 -5.590 3.885 -10.565 2.20 0.31 O ATOM 727 CB GLN A 49 -7.594 6.337 -8.941 2.20 0.61 C ATOM 728 CG GLN A 49 -6.915 7.339 -8.005 2.70 0.04 C ATOM 729 CD GLN A 49 -7.631 7.347 -6.652 3.40 0.16 C ATOM 730 OE1 GLN A 49 -8.468 6.502 -6.358 3.70 0.55 O ATOM 731 NE2 GLN A 49 -7.241 8.358 -5.856 4.00 0.27 N ATOM 0 H GLN A 49 -6.003 5.482 -7.066 2.00 0.52 H new ATOM 0 HA GLN A 49 -7.684 4.201 -9.142 2.00 0.59 H new ATOM 0 HB2 GLN A 49 -7.550 6.710 -9.964 2.20 0.61 H new ATOM 0 HB3 GLN A 49 -8.648 6.253 -8.678 2.20 0.61 H new ATOM 0 HG2 GLN A 49 -5.866 7.073 -7.871 2.70 0.04 H new ATOM 0 HG3 GLN A 49 -6.938 8.336 -8.445 2.70 0.04 H new ATOM 0 HE21 GLN A 49 -6.536 9.019 -6.180 4.00 0.27 H new ATOM 0 HE22 GLN A 49 -7.651 8.463 -4.928 4.00 0.27 H new ATOM 740 N THR A 50 -5.017 5.982 -9.875 1.70 0.28 N ATOM 741 CA THR A 50 -4.663 6.557 -11.160 1.80 0.04 C ATOM 742 C THR A 50 -3.439 7.464 -11.008 1.50 0.34 C ATOM 743 O THR A 50 -2.728 7.438 -10.011 2.20 0.08 O ATOM 744 CB THR A 50 -5.845 7.358 -11.711 1.90 0.49 C ATOM 745 OG1 THR A 50 -5.558 7.787 -13.018 2.20 0.18 O ATOM 746 CG2 THR A 50 -6.163 8.573 -10.838 2.30 0.14 C ATOM 0 H THR A 50 -4.658 6.466 -9.052 1.70 0.28 H new ATOM 0 HA THR A 50 -4.421 5.754 -11.857 1.80 0.04 H new ATOM 0 HB THR A 50 -6.717 6.704 -11.712 1.90 0.49 H new ATOM 0 HG1 THR A 50 -6.317 8.298 -13.369 2.20 0.18 H new ATOM 0 HG21 THR A 50 -7.008 9.115 -11.263 2.30 0.14 H new ATOM 0 HG22 THR A 50 -6.414 8.241 -9.831 2.30 0.14 H new ATOM 0 HG23 THR A 50 -5.294 9.230 -10.798 2.30 0.14 H new ATOM 754 N ALA A 51 -3.256 8.261 -12.075 0.80 0.30 N ATOM 755 CA ALA A 51 -2.098 8.029 -12.917 0.60 0.51 C ATOM 756 C ALA A 51 -0.843 7.836 -12.062 0.60 0.98 C ATOM 757 O ALA A 51 -0.358 8.747 -11.402 1.10 0.12 O ATOM 758 CB ALA A 51 -1.907 9.211 -13.862 0.70 0.54 C ATOM 0 H ALA A 51 -3.866 9.029 -12.355 0.80 0.30 H new ATOM 0 HA ALA A 51 -2.262 7.122 -13.499 0.60 0.51 H new ATOM 0 HB1 ALA A 51 -1.036 9.035 -14.494 0.70 0.54 H new ATOM 0 HB2 ALA A 51 -2.793 9.323 -14.488 0.70 0.54 H new ATOM 0 HB3 ALA A 51 -1.755 10.121 -13.281 0.70 0.54 H new ATOM 764 N CYS A 52 -0.360 6.585 -12.129 0.70 0.27 N ATOM 765 CA CYS A 52 0.491 6.131 -11.050 0.80 0.02 C ATOM 766 C CYS A 52 1.972 6.033 -11.468 0.80 0.59 C ATOM 767 O CYS A 52 2.861 6.428 -10.725 1.20 0.63 O ATOM 768 CB CYS A 52 -0.002 4.772 -10.594 0.90 0.08 C ATOM 769 SG CYS A 52 -1.160 4.848 -9.208 1.00 0.07 S ATOM 0 H CYS A 52 -0.537 5.914 -12.877 0.70 0.27 H new ATOM 0 HA CYS A 52 0.438 6.861 -10.242 0.80 0.02 H new ATOM 0 HB2 CYS A 52 -0.485 4.270 -11.433 0.90 0.08 H new ATOM 0 HB3 CYS A 52 0.855 4.162 -10.308 0.90 0.08 H new ATOM 774 N PRO A 53 2.194 5.492 -12.692 0.60 0.92 N ATOM 775 CA PRO A 53 2.639 4.119 -12.931 0.70 0.78 C ATOM 776 C PRO A 53 4.164 4.036 -13.008 0.80 0.36 C ATOM 777 O PRO A 53 4.817 4.503 -13.933 1.60 0.16 O ATOM 778 CB PRO A 53 2.141 3.822 -14.334 0.90 0.47 C ATOM 779 CG PRO A 53 2.072 5.185 -15.015 0.90 0.25 C ATOM 780 CD PRO A 53 2.041 6.250 -13.921 0.80 0.10 C ATOM 0 HA PRO A 53 2.285 3.452 -12.145 0.70 0.78 H new ATOM 0 HB2 PRO A 53 2.818 3.150 -14.861 0.90 0.47 H new ATOM 0 HB3 PRO A 53 1.164 3.339 -14.314 0.90 0.47 H new ATOM 0 HG2 PRO A 53 2.934 5.331 -15.666 0.90 0.25 H new ATOM 0 HG3 PRO A 53 1.183 5.255 -15.642 0.90 0.25 H new ATOM 0 HD2 PRO A 53 2.845 6.975 -14.046 0.80 0.10 H new ATOM 0 HD3 PRO A 53 1.105 6.808 -13.933 0.80 0.10 H new ATOM 788 N ALA A 54 4.642 3.396 -11.941 0.80 0.74 N ATOM 789 CA ALA A 54 5.814 2.542 -11.982 0.80 0.17 C ATOM 790 C ALA A 54 6.976 3.041 -12.861 0.90 0.45 C ATOM 791 O ALA A 54 6.848 3.381 -14.031 1.50 0.03 O ATOM 792 CB ALA A 54 5.352 1.195 -12.472 0.80 0.60 C ATOM 0 H ALA A 54 4.217 3.461 -11.016 0.80 0.74 H new ATOM 0 HA ALA A 54 6.232 2.521 -10.975 0.80 0.17 H new ATOM 0 HB1 ALA A 54 6.202 0.514 -12.520 0.80 0.60 H new ATOM 0 HB2 ALA A 54 4.605 0.795 -11.786 0.80 0.60 H new ATOM 0 HB3 ALA A 54 4.914 1.300 -13.465 0.80 0.60 H new ATOM 912 N CYS A 64 5.946 8.477 -12.885 0.60 0.34 N ATOM 913 CA CYS A 64 5.496 7.227 -12.310 0.50 0.39 C ATOM 914 C CYS A 64 5.224 7.420 -10.813 0.50 0.96 C ATOM 915 O CYS A 64 4.969 8.522 -10.342 1.10 0.78 O ATOM 916 CB CYS A 64 6.576 6.164 -12.496 0.50 0.91 C ATOM 917 SG CYS A 64 7.927 6.375 -11.313 1.30 0.16 S ATOM 0 HA CYS A 64 4.580 6.908 -12.808 0.50 0.39 H new ATOM 0 HB2 CYS A 64 6.137 5.174 -12.375 0.50 0.91 H new ATOM 0 HB3 CYS A 64 6.969 6.217 -13.511 0.50 0.91 H new ATOM 0 HG CYS A 64 8.820 5.450 -11.505 1.30 0.16 H new ATOM 922 N GLU A 65 5.302 6.277 -10.104 1.00 0.55 N ATOM 923 CA GLU A 65 5.558 6.353 -8.678 1.10 0.55 C ATOM 924 C GLU A 65 6.376 5.159 -8.218 1.00 0.55 C ATOM 925 O GLU A 65 7.460 5.234 -7.652 1.10 0.86 O ATOM 926 CB GLU A 65 4.230 6.403 -7.927 1.30 0.12 C ATOM 927 CG GLU A 65 4.376 7.051 -6.551 1.50 0.91 C ATOM 928 CD GLU A 65 5.730 6.677 -5.944 1.90 0.08 C ATOM 929 OE1 GLU A 65 5.907 5.519 -5.569 2.40 0.61 O ATOM 930 OE2 GLU A 65 6.593 7.550 -5.851 1.90 0.98 O ATOM 0 H GLU A 65 5.195 5.337 -10.485 1.00 0.55 H new ATOM 0 HA GLU A 65 6.128 7.258 -8.467 1.10 0.55 H new ATOM 0 HB2 GLU A 65 3.501 6.961 -8.515 1.30 0.12 H new ATOM 0 HB3 GLU A 65 3.840 5.392 -7.812 1.30 0.12 H new ATOM 0 HG2 GLU A 65 4.293 8.134 -6.638 1.50 0.91 H new ATOM 0 HG3 GLU A 65 3.570 6.721 -5.896 1.50 0.91 H new ATOM 937 N CYS A 66 5.701 4.067 -8.542 1.00 0.38 N ATOM 938 CA CYS A 66 5.713 2.851 -7.789 1.00 0.24 C ATOM 939 C CYS A 66 7.064 2.132 -7.959 0.90 0.42 C ATOM 940 O CYS A 66 8.126 2.741 -7.924 1.10 0.48 O ATOM 941 CB CYS A 66 4.493 2.063 -8.290 1.20 0.39 C ATOM 942 SG CYS A 66 3.248 2.990 -9.247 1.70 0.56 S ATOM 0 H CYS A 66 5.111 4.016 -9.372 1.00 0.38 H new ATOM 0 HA CYS A 66 5.629 2.996 -6.712 1.00 0.24 H new ATOM 0 HB2 CYS A 66 4.851 1.240 -8.908 1.20 0.39 H new ATOM 0 HB3 CYS A 66 3.997 1.621 -7.426 1.20 0.39 H new ATOM 947 N PRO A 67 6.956 0.800 -8.143 0.80 0.82 N ATOM 948 CA PRO A 67 6.547 -0.115 -7.091 0.90 0.67 C ATOM 949 C PRO A 67 7.528 -0.187 -5.922 0.90 0.84 C ATOM 950 O PRO A 67 8.485 0.570 -5.820 1.30 0.77 O ATOM 951 CB PRO A 67 6.443 -1.485 -7.765 0.90 0.15 C ATOM 952 CG PRO A 67 6.721 -1.282 -9.260 0.80 0.58 C ATOM 953 CD PRO A 67 7.051 0.197 -9.460 0.80 0.01 C ATOM 0 HA PRO A 67 5.609 0.228 -6.653 0.90 0.67 H new ATOM 0 HB2 PRO A 67 7.161 -2.181 -7.332 0.90 0.15 H new ATOM 0 HB3 PRO A 67 5.452 -1.913 -7.613 0.90 0.15 H new ATOM 0 HG2 PRO A 67 7.551 -1.909 -9.586 0.80 0.58 H new ATOM 0 HG3 PRO A 67 5.853 -1.567 -9.855 0.80 0.58 H new ATOM 0 HD2 PRO A 67 8.050 0.323 -9.877 0.80 0.01 H new ATOM 0 HD3 PRO A 67 6.354 0.664 -10.156 0.80 0.01 H new ATOM 961 N GLU A 68 7.204 -1.162 -5.051 1.20 0.23 N ATOM 962 CA GLU A 68 8.196 -1.728 -4.152 1.20 0.62 C ATOM 963 C GLU A 68 9.594 -1.652 -4.757 1.10 0.08 C ATOM 964 O GLU A 68 10.422 -0.799 -4.460 1.20 0.80 O ATOM 965 CB GLU A 68 7.806 -3.169 -3.801 1.50 0.98 C ATOM 966 CG GLU A 68 7.192 -3.920 -4.985 2.10 0.37 C ATOM 967 CD GLU A 68 5.667 -3.794 -4.960 2.80 0.88 C ATOM 968 OE1 GLU A 68 5.061 -4.165 -3.957 3.30 0.98 O ATOM 969 OE2 GLU A 68 5.099 -3.327 -5.945 3.40 0.49 O ATOM 0 H GLU A 68 6.270 -1.562 -4.960 1.20 0.23 H new ATOM 0 HA GLU A 68 8.220 -1.143 -3.233 1.20 0.62 H new ATOM 0 HB2 GLU A 68 8.689 -3.706 -3.454 1.50 0.98 H new ATOM 0 HB3 GLU A 68 7.095 -3.158 -2.975 1.50 0.98 H new ATOM 0 HG2 GLU A 68 7.582 -3.519 -5.921 2.10 0.37 H new ATOM 0 HG3 GLU A 68 7.478 -4.971 -4.945 2.10 0.37 H new ATOM 976 N GLY A 69 9.739 -2.642 -5.627 1.20 0.53 N ATOM 977 CA GLY A 69 10.463 -2.440 -6.863 1.50 0.14 C ATOM 978 C GLY A 69 9.473 -2.262 -8.015 1.20 0.71 C ATOM 979 O GLY A 69 8.865 -3.212 -8.493 1.40 0.85 O ATOM 0 H GLY A 69 9.367 -3.583 -5.497 1.20 0.53 H new ATOM 0 HA2 GLY A 69 11.103 -1.562 -6.782 1.50 0.14 H new ATOM 0 HA3 GLY A 69 11.114 -3.292 -7.058 1.50 0.14 H new ATOM 983 N TYR A 70 9.354 -0.983 -8.425 0.90 0.40 N ATOM 984 CA TYR A 70 10.451 -0.312 -9.131 0.80 0.02 C ATOM 985 C TYR A 70 11.539 -1.300 -9.602 0.80 0.39 C ATOM 986 O TYR A 70 11.893 -2.248 -8.912 1.10 0.70 O ATOM 987 CB TYR A 70 11.049 0.772 -8.227 0.60 0.59 C ATOM 988 CG TYR A 70 12.237 1.444 -8.853 0.70 0.70 C ATOM 989 CD1 TYR A 70 12.062 2.354 -9.956 1.50 0.69 C ATOM 990 CD2 TYR A 70 13.561 1.189 -8.347 1.30 0.26 C ATOM 991 CE1 TYR A 70 13.201 3.008 -10.546 1.70 0.36 C ATOM 992 CE2 TYR A 70 14.702 1.841 -8.934 1.40 0.00 C ATOM 993 CZ TYR A 70 14.520 2.751 -10.034 1.10 0.63 C ATOM 994 OH TYR A 70 15.613 3.378 -10.598 1.30 0.94 O ATOM 0 H TYR A 70 8.524 -0.408 -8.281 0.90 0.40 H new ATOM 0 HA TYR A 70 10.043 0.147 -10.031 0.80 0.02 H new ATOM 0 HB2 TYR A 70 10.287 1.519 -8.006 0.60 0.59 H new ATOM 0 HB3 TYR A 70 11.345 0.327 -7.277 0.60 0.59 H new ATOM 0 HD1 TYR A 70 11.072 2.547 -10.342 1.50 0.69 H new ATOM 0 HD2 TYR A 70 13.698 0.505 -7.523 1.30 0.26 H new ATOM 0 HE1 TYR A 70 13.065 3.691 -11.372 1.70 0.36 H new ATOM 0 HE2 TYR A 70 15.693 1.648 -8.550 1.40 0.00 H new ATOM 0 HH TYR A 70 16.428 3.095 -10.134 1.30 0.94 H new ATOM 1004 N ILE A 71 12.041 -1.007 -10.818 0.90 0.11 N ATOM 1005 CA ILE A 71 12.263 -2.077 -11.778 1.00 0.57 C ATOM 1006 C ILE A 71 11.173 -3.160 -11.664 0.90 0.28 C ATOM 1007 O ILE A 71 11.424 -4.354 -11.770 0.90 0.57 O ATOM 1008 CB ILE A 71 13.663 -2.641 -11.530 1.20 0.59 C ATOM 1009 CG1 ILE A 71 14.736 -1.657 -11.995 1.40 0.18 C ATOM 1010 CG2 ILE A 71 13.866 -4.007 -12.187 1.80 0.47 C ATOM 1011 CD1 ILE A 71 16.109 -1.996 -11.412 1.80 0.87 C ATOM 0 H ILE A 71 12.289 -0.071 -11.140 0.90 0.11 H new ATOM 0 HA ILE A 71 12.200 -1.695 -12.797 1.00 0.57 H new ATOM 0 HB ILE A 71 13.760 -2.784 -10.454 1.20 0.59 H new ATOM 0 HG12 ILE A 71 14.791 -1.667 -13.084 1.40 0.18 H new ATOM 0 HG13 ILE A 71 14.455 -0.646 -11.699 1.40 0.18 H new ATOM 0 HG21 ILE A 71 14.875 -4.363 -11.981 1.80 0.47 H new ATOM 0 HG22 ILE A 71 13.142 -4.715 -11.785 1.80 0.47 H new ATOM 0 HG23 ILE A 71 13.726 -3.917 -13.264 1.80 0.47 H new ATOM 0 HD11 ILE A 71 16.844 -1.273 -11.767 1.80 0.87 H new ATOM 0 HD12 ILE A 71 16.061 -1.960 -10.324 1.80 0.87 H new ATOM 0 HD13 ILE A 71 16.402 -2.997 -11.730 1.80 0.87 H new ATOM 1023 N LEU A 72 9.948 -2.653 -11.438 0.80 0.65 N ATOM 1024 CA LEU A 72 9.019 -2.465 -12.535 0.80 0.26 C ATOM 1025 C LEU A 72 9.188 -3.540 -13.607 0.80 0.77 C ATOM 1026 O LEU A 72 10.286 -3.966 -13.943 0.90 0.79 O ATOM 1027 CB LEU A 72 9.231 -1.067 -13.093 0.80 0.93 C ATOM 1028 CG LEU A 72 8.492 -0.780 -14.400 0.70 0.12 C ATOM 1029 CD1 LEU A 72 7.250 -0.003 -14.050 0.70 0.97 C ATOM 1030 CD2 LEU A 72 9.275 0.096 -15.375 0.60 0.69 C ATOM 0 H LEU A 72 9.596 -2.375 -10.522 0.80 0.65 H new ATOM 0 HA LEU A 72 7.995 -2.564 -12.176 0.80 0.26 H new ATOM 0 HB2 LEU A 72 8.913 -0.340 -12.345 0.80 0.93 H new ATOM 0 HB3 LEU A 72 10.298 -0.913 -13.254 0.80 0.93 H new ATOM 0 HG LEU A 72 8.309 -1.742 -14.879 0.70 0.12 H new ATOM 0 HD11 LEU A 72 6.693 0.222 -14.960 0.70 0.97 H new ATOM 0 HD12 LEU A 72 6.627 -0.596 -13.380 0.70 0.97 H new ATOM 0 HD13 LEU A 72 7.530 0.928 -13.557 0.70 0.97 H new ATOM 0 HD21 LEU A 72 8.684 0.254 -16.277 0.60 0.69 H new ATOM 0 HD22 LEU A 72 9.489 1.058 -14.909 0.60 0.69 H new ATOM 0 HD23 LEU A 72 10.211 -0.397 -15.636 0.60 0.69 H new ATOM 1042 N ASP A 73 8.005 -3.935 -14.110 0.90 0.14 N ATOM 1043 CA ASP A 73 7.918 -5.208 -14.793 1.00 0.97 C ATOM 1044 C ASP A 73 6.459 -5.548 -15.042 1.20 0.77 C ATOM 1045 O ASP A 73 5.987 -5.763 -16.151 1.70 0.24 O ATOM 1046 CB ASP A 73 8.583 -6.297 -13.952 1.50 0.54 C ATOM 1047 CG ASP A 73 8.921 -7.501 -14.832 2.00 0.77 C ATOM 1048 OD1 ASP A 73 8.446 -7.551 -15.966 2.80 0.77 O ATOM 1049 OD2 ASP A 73 9.656 -8.375 -14.375 2.30 0.63 O ATOM 0 H ASP A 73 7.135 -3.405 -14.054 0.90 0.14 H new ATOM 0 HA ASP A 73 8.437 -5.145 -15.750 1.00 0.97 H new ATOM 0 HB2 ASP A 73 9.490 -5.908 -13.489 1.50 0.54 H new ATOM 0 HB3 ASP A 73 7.918 -6.602 -13.144 1.50 0.54 H new ATOM 1054 N ASP A 74 5.830 -5.595 -13.868 1.30 0.98 N ATOM 1055 CA ASP A 74 4.543 -6.273 -13.782 1.80 0.55 C ATOM 1056 C ASP A 74 3.403 -5.528 -14.506 1.40 0.07 C ATOM 1057 O ASP A 74 2.230 -5.818 -14.299 1.80 0.78 O ATOM 1058 CB ASP A 74 4.173 -6.440 -12.308 2.60 0.89 C ATOM 1059 CG ASP A 74 3.409 -7.752 -12.115 3.20 0.45 C ATOM 1060 OD1 ASP A 74 2.871 -8.266 -13.094 3.60 0.18 O ATOM 1061 OD2 ASP A 74 3.362 -8.244 -10.989 3.70 0.90 O ATOM 0 H ASP A 74 6.175 -5.189 -12.998 1.30 0.98 H new ATOM 0 HA ASP A 74 4.655 -7.235 -14.282 1.80 0.55 H new ATOM 0 HB2 ASP A 74 5.074 -6.439 -11.694 2.60 0.89 H new ATOM 0 HB3 ASP A 74 3.562 -5.600 -11.979 2.60 0.89 H new ATOM 1066 N GLY A 75 3.802 -4.566 -15.356 1.00 0.84 N ATOM 1067 CA GLY A 75 3.076 -3.313 -15.388 1.10 0.93 C ATOM 1068 C GLY A 75 3.555 -2.448 -16.545 1.10 0.24 C ATOM 1069 O GLY A 75 3.137 -2.529 -17.693 1.40 0.38 O ATOM 0 H GLY A 75 4.590 -4.637 -15.999 1.00 0.84 H new ATOM 0 HA2 GLY A 75 2.008 -3.507 -15.489 1.10 0.93 H new ATOM 0 HA3 GLY A 75 3.215 -2.781 -14.447 1.10 0.93 H new ATOM 1073 N PHE A 76 4.483 -1.622 -16.072 0.90 0.60 N ATOM 1074 CA PHE A 76 4.316 -0.192 -16.270 0.90 0.04 C ATOM 1075 C PHE A 76 3.319 0.340 -15.224 0.80 0.34 C ATOM 1076 O PHE A 76 2.446 1.149 -15.514 0.80 0.53 O ATOM 1077 CB PHE A 76 3.827 0.117 -17.687 1.00 0.82 C ATOM 1078 CG PHE A 76 4.690 -0.518 -18.738 1.20 0.48 C ATOM 1079 CD1 PHE A 76 6.125 -0.497 -18.611 1.80 0.77 C ATOM 1080 CD2 PHE A 76 4.088 -1.155 -19.879 2.00 0.32 C ATOM 1081 CE1 PHE A 76 6.951 -1.107 -19.619 2.50 0.62 C ATOM 1082 CE2 PHE A 76 4.910 -1.766 -20.889 2.70 0.42 C ATOM 1083 CZ PHE A 76 6.343 -1.740 -20.759 2.80 0.26 C ATOM 0 H PHE A 76 5.324 -1.904 -15.569 0.90 0.60 H new ATOM 0 HA PHE A 76 5.280 0.302 -16.145 0.90 0.04 H new ATOM 0 HB2 PHE A 76 2.802 -0.235 -17.800 1.00 0.82 H new ATOM 0 HB3 PHE A 76 3.811 1.197 -17.836 1.00 0.82 H new ATOM 0 HD1 PHE A 76 6.582 -0.022 -17.756 1.80 0.77 H new ATOM 0 HD2 PHE A 76 3.013 -1.175 -19.978 2.00 0.32 H new ATOM 0 HE1 PHE A 76 8.026 -1.090 -19.520 2.50 0.62 H new ATOM 0 HE2 PHE A 76 4.453 -2.243 -21.743 2.70 0.42 H new ATOM 0 HZ PHE A 76 6.962 -2.196 -21.517 2.80 0.26 H new ATOM 1093 N ILE A 77 3.510 -0.195 -14.000 0.80 0.08 N ATOM 1094 CA ILE A 77 2.342 -0.735 -13.348 0.80 0.07 C ATOM 1095 C ILE A 77 1.422 0.442 -12.990 0.70 0.03 C ATOM 1096 O ILE A 77 1.745 1.595 -13.238 0.80 0.75 O ATOM 1097 CB ILE A 77 2.750 -1.643 -12.165 0.90 0.43 C ATOM 1098 CG1 ILE A 77 1.798 -1.599 -10.983 1.10 0.10 C ATOM 1099 CG2 ILE A 77 4.144 -1.374 -11.628 0.90 0.48 C ATOM 1100 CD1 ILE A 77 2.288 -2.446 -9.809 1.20 0.24 C ATOM 0 H ILE A 77 4.393 -0.256 -13.492 0.80 0.08 H new ATOM 0 HA ILE A 77 1.774 -1.397 -14.002 0.80 0.07 H new ATOM 0 HB ILE A 77 2.716 -2.632 -12.622 0.90 0.43 H new ATOM 0 HG12 ILE A 77 1.676 -0.566 -10.656 1.10 0.10 H new ATOM 0 HG13 ILE A 77 0.816 -1.952 -11.297 1.10 0.10 H new ATOM 0 HG21 ILE A 77 4.352 -2.052 -10.801 0.90 0.48 H new ATOM 0 HG22 ILE A 77 4.876 -1.532 -12.420 0.90 0.48 H new ATOM 0 HG23 ILE A 77 4.206 -0.344 -11.277 0.90 0.48 H new ATOM 0 HD11 ILE A 77 1.572 -2.381 -8.990 1.20 0.24 H new ATOM 0 HD12 ILE A 77 2.384 -3.485 -10.125 1.20 0.24 H new ATOM 0 HD13 ILE A 77 3.258 -2.077 -9.474 1.20 0.24 H new ATOM 1112 N CYS A 78 0.270 0.082 -12.404 0.50 0.53 N ATOM 1113 CA CYS A 78 -0.154 0.747 -11.172 0.50 0.70 C ATOM 1114 C CYS A 78 -1.560 1.337 -11.336 0.70 0.87 C ATOM 1115 O CYS A 78 -1.854 2.422 -10.847 1.70 0.17 O ATOM 1116 CB CYS A 78 0.774 1.902 -10.769 0.40 0.83 C ATOM 1117 SG CYS A 78 2.573 1.627 -10.612 1.00 0.95 S ATOM 0 H CYS A 78 -0.362 -0.640 -12.751 0.50 0.53 H new ATOM 0 HA CYS A 78 -0.129 -0.021 -10.399 0.50 0.70 H new ATOM 0 HB2 CYS A 78 0.632 2.700 -11.498 0.40 0.83 H new ATOM 0 HB3 CYS A 78 0.420 2.280 -9.810 0.40 0.83 H new