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 Set 1.1: A 18 GLN : amide:sc= -2.21! K(o=-4!,f=-1.8) USER MOD Set 1.2: A 21 ASN : amide:sc= -1.8 K(o=-4,f=-7.8!) USER MOD Single : A 12 ASN : amide:sc= -0.676 K(o=-0.68,f=0.13) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -0.203 X(o=-0.2,f=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 THR OG1 : rot -70:sc= -1.46! USER MOD Single : A 24 SER OG : rot -28:sc= 0.697 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 HIS : no HE2:sc= -1.69! K(o=-1.7!,f=-2.8) USER MOD Single : A 41 HIS : no HE2:sc= -10! C(o=-10!,f=-11!) USER MOD Single : A 44 GLN : amide:sc= -0.263 X(o=-0.26,f=-0.008) USER MOD Single : A 45 MET CE :methyl -168:sc= -11.6! (180deg=-12.4!) USER MOD Single : A 48 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 GLN : amide:sc=-0.00815 X(o=-0.0082,f=0) USER MOD Single : A 50 THR OG1 : rot 86:sc= 0.332 USER MOD Single : A 64 CYS SG : rot 176:sc= -0.168 USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N VAL A 5 -4.333 -4.340 21.777 1.00 0.00 N ATOM 67 CA VAL A 5 -4.918 -4.839 20.546 1.00 0.00 C ATOM 68 C VAL A 5 -6.019 -3.888 20.075 1.00 0.00 C ATOM 69 O VAL A 5 -7.192 -4.235 20.017 1.00 0.00 O ATOM 70 CB VAL A 5 -5.567 -6.189 20.800 1.00 0.00 C ATOM 71 CG1 VAL A 5 -6.147 -6.780 19.514 1.00 0.00 C ATOM 72 CG2 VAL A 5 -4.600 -7.171 21.460 1.00 0.00 C ATOM 0 HA VAL A 5 -4.130 -4.921 19.797 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.389 -6.019 21.495 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -6.604 -7.746 19.731 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -6.901 -6.104 19.111 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -5.350 -6.912 18.782 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.104 -8.123 21.624 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -3.738 -7.324 20.811 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -4.268 -6.767 22.416 1.00 0.00 H new ATOM 82 N ASP A 6 -5.554 -2.664 19.794 1.00 0.00 N ATOM 83 CA ASP A 6 -5.768 -2.032 18.500 1.00 0.00 C ATOM 84 C ASP A 6 -7.103 -2.418 17.868 1.00 0.00 C ATOM 85 O ASP A 6 -7.514 -3.571 17.831 1.00 0.00 O ATOM 86 CB ASP A 6 -4.660 -2.383 17.512 1.00 0.00 C ATOM 87 CG ASP A 6 -4.168 -3.821 17.691 1.00 0.00 C ATOM 88 OD1 ASP A 6 -5.004 -4.720 17.775 1.00 0.00 O ATOM 89 OD2 ASP A 6 -2.957 -4.026 17.741 1.00 0.00 O ATOM 0 H ASP A 6 -5.025 -2.094 20.454 1.00 0.00 H new ATOM 0 HA ASP A 6 -5.767 -0.961 18.702 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -5.026 -2.249 16.494 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -3.825 -1.695 17.644 1.00 0.00 H new ATOM 94 N PRO A 7 -7.743 -1.356 17.336 1.00 0.00 N ATOM 95 CA PRO A 7 -7.693 -1.039 15.916 1.00 0.00 C ATOM 96 C PRO A 7 -6.322 -0.527 15.444 1.00 0.00 C ATOM 97 O PRO A 7 -5.579 -1.207 14.751 1.00 0.00 O ATOM 98 CB PRO A 7 -8.747 0.053 15.723 1.00 0.00 C ATOM 99 CG PRO A 7 -9.248 0.463 17.115 1.00 0.00 C ATOM 100 CD PRO A 7 -8.585 -0.475 18.126 1.00 0.00 C ATOM 0 HA PRO A 7 -7.876 -1.938 15.328 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -8.320 0.910 15.202 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -9.571 -0.314 15.112 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.991 1.501 17.327 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -10.334 0.385 17.172 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.996 0.084 18.854 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -9.330 -1.040 18.686 1.00 0.00 H new ATOM 108 N CYS A 8 -6.039 0.722 15.839 1.00 0.00 N ATOM 109 CA CYS A 8 -4.806 1.308 15.343 1.00 0.00 C ATOM 110 C CYS A 8 -3.627 1.162 16.318 1.00 0.00 C ATOM 111 O CYS A 8 -2.483 1.398 15.948 1.00 0.00 O ATOM 112 CB CYS A 8 -5.034 2.783 15.037 1.00 0.00 C ATOM 113 SG CYS A 8 -3.879 3.444 13.808 1.00 0.00 S ATOM 0 H CYS A 8 -6.606 1.304 16.456 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.536 0.761 14.440 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.054 2.919 14.678 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.941 3.357 15.959 1.00 0.00 H new ATOM 118 N PHE A 9 -3.940 0.770 17.571 1.00 0.00 N ATOM 119 CA PHE A 9 -2.851 0.451 18.470 1.00 0.00 C ATOM 120 C PHE A 9 -1.803 -0.391 17.746 1.00 0.00 C ATOM 121 O PHE A 9 -2.041 -0.930 16.672 1.00 0.00 O ATOM 122 CB PHE A 9 -3.409 -0.323 19.656 1.00 0.00 C ATOM 123 CG PHE A 9 -2.617 -0.063 20.901 1.00 0.00 C ATOM 124 CD1 PHE A 9 -2.923 1.073 21.730 1.00 0.00 C ATOM 125 CD2 PHE A 9 -1.545 -0.949 21.277 1.00 0.00 C ATOM 126 CE1 PHE A 9 -2.165 1.324 22.927 1.00 0.00 C ATOM 127 CE2 PHE A 9 -0.784 -0.701 22.473 1.00 0.00 C ATOM 128 CZ PHE A 9 -1.095 0.437 23.298 1.00 0.00 C ATOM 0 H PHE A 9 -4.882 0.675 17.951 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.378 1.370 18.816 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.449 -0.041 19.819 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.399 -1.390 19.433 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.725 1.740 21.452 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.311 -1.803 20.659 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.399 2.177 23.546 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.019 -1.367 22.751 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.525 0.625 24.196 1.00 0.00 H new ATOM 138 N ARG A 10 -0.642 -0.467 18.413 1.00 0.00 N ATOM 139 CA ARG A 10 0.290 -1.514 18.017 1.00 0.00 C ATOM 140 C ARG A 10 0.880 -1.341 16.595 1.00 0.00 C ATOM 141 O ARG A 10 1.809 -2.034 16.197 1.00 0.00 O ATOM 142 CB ARG A 10 -0.371 -2.859 18.198 1.00 0.00 C ATOM 143 CG ARG A 10 0.384 -3.766 19.172 1.00 0.00 C ATOM 144 CD ARG A 10 1.832 -3.441 19.566 1.00 0.00 C ATOM 145 NE ARG A 10 2.397 -4.537 20.328 1.00 0.00 N ATOM 146 CZ ARG A 10 3.037 -4.240 21.473 1.00 0.00 C ATOM 147 NH1 ARG A 10 4.053 -3.382 21.464 1.00 0.00 N ATOM 148 NH2 ARG A 10 2.653 -4.803 22.615 1.00 0.00 N ATOM 0 H ARG A 10 -0.345 0.141 19.176 1.00 0.00 H new ATOM 0 HA ARG A 10 1.158 -1.439 18.672 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.389 -2.713 18.560 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.445 -3.355 17.230 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.199 -3.809 20.092 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.382 -4.769 18.746 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.430 -3.263 18.672 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.860 -2.525 20.156 1.00 0.00 H new ATOM 0 HE ARG A 10 2.312 -5.501 20.007 1.00 0.00 H new ATOM 0 HH11 ARG A 10 4.347 -2.949 20.589 1.00 0.00 H new ATOM 0 HH12 ARG A 10 4.538 -3.157 22.333 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.873 -5.460 22.623 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.139 -4.578 23.483 1.00 0.00 H new ATOM 162 N ALA A 11 0.278 -0.377 15.878 1.00 0.00 N ATOM 163 CA ALA A 11 -0.089 -0.652 14.499 1.00 0.00 C ATOM 164 C ALA A 11 1.183 -0.759 13.649 1.00 0.00 C ATOM 165 O ALA A 11 2.097 0.046 13.776 1.00 0.00 O ATOM 166 CB ALA A 11 -0.979 0.489 13.998 1.00 0.00 C ATOM 0 H ALA A 11 0.048 0.556 16.220 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.634 -1.593 14.426 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.265 0.300 12.963 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.874 0.550 14.616 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.432 1.430 14.057 1.00 0.00 H new ATOM 172 N ASN A 12 1.196 -1.789 12.781 1.00 0.00 N ATOM 173 CA ASN A 12 2.374 -1.931 11.935 1.00 0.00 C ATOM 174 C ASN A 12 1.989 -1.994 10.456 1.00 0.00 C ATOM 175 O ASN A 12 2.501 -2.791 9.679 1.00 0.00 O ATOM 176 CB ASN A 12 3.157 -3.182 12.334 1.00 0.00 C ATOM 177 CG ASN A 12 2.260 -4.415 12.211 1.00 0.00 C ATOM 178 OD1 ASN A 12 1.856 -4.816 11.125 1.00 0.00 O ATOM 179 ND2 ASN A 12 1.979 -4.984 13.397 1.00 0.00 N ATOM 0 H ASN A 12 0.459 -2.483 12.657 1.00 0.00 H new ATOM 0 HA ASN A 12 3.005 -1.054 12.079 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.033 -3.293 11.695 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.519 -3.085 13.358 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.388 -5.814 13.437 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.357 -4.585 14.256 1.00 0.00 H new ATOM 186 N CYS A 13 1.049 -1.090 10.139 1.00 0.00 N ATOM 187 CA CYS A 13 1.176 -0.248 8.970 1.00 0.00 C ATOM 188 C CYS A 13 2.638 0.114 8.727 1.00 0.00 C ATOM 189 O CYS A 13 3.247 0.926 9.413 1.00 0.00 O ATOM 190 CB CYS A 13 0.293 0.988 9.140 1.00 0.00 C ATOM 191 SG CYS A 13 -1.384 0.475 9.574 1.00 0.00 S ATOM 0 H CYS A 13 0.200 -0.934 10.683 1.00 0.00 H new ATOM 0 HA CYS A 13 0.836 -0.787 8.086 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.700 1.634 9.918 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.280 1.568 8.218 1.00 0.00 H new ATOM 196 N GLU A 14 3.136 -0.577 7.690 1.00 0.00 N ATOM 197 CA GLU A 14 4.135 -0.012 6.790 1.00 0.00 C ATOM 198 C GLU A 14 4.166 1.530 6.873 1.00 0.00 C ATOM 199 O GLU A 14 4.601 2.104 7.864 1.00 0.00 O ATOM 200 CB GLU A 14 3.876 -0.508 5.365 1.00 0.00 C ATOM 201 CG GLU A 14 5.095 -0.309 4.464 1.00 0.00 C ATOM 202 CD GLU A 14 6.166 -1.350 4.797 1.00 0.00 C ATOM 203 OE1 GLU A 14 6.006 -2.504 4.402 1.00 0.00 O ATOM 204 OE2 GLU A 14 7.148 -0.995 5.447 1.00 0.00 O ATOM 0 H GLU A 14 2.857 -1.531 7.459 1.00 0.00 H new ATOM 0 HA GLU A 14 5.124 -0.352 7.098 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.612 -1.565 5.391 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.023 0.024 4.945 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.803 -0.398 3.418 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.497 0.695 4.599 1.00 0.00 H new ATOM 211 N TYR A 15 3.683 2.157 5.779 1.00 0.00 N ATOM 212 CA TYR A 15 2.787 3.289 5.921 1.00 0.00 C ATOM 213 C TYR A 15 1.823 3.046 7.089 1.00 0.00 C ATOM 214 O TYR A 15 2.200 2.571 8.152 1.00 0.00 O ATOM 215 CB TYR A 15 2.064 3.500 4.584 1.00 0.00 C ATOM 216 CG TYR A 15 1.582 4.913 4.415 1.00 0.00 C ATOM 217 CD1 TYR A 15 2.524 5.963 4.126 1.00 0.00 C ATOM 218 CD2 TYR A 15 0.181 5.227 4.523 1.00 0.00 C ATOM 219 CE1 TYR A 15 2.070 7.317 3.942 1.00 0.00 C ATOM 220 CE2 TYR A 15 -0.277 6.580 4.339 1.00 0.00 C ATOM 221 CZ TYR A 15 0.669 7.623 4.049 1.00 0.00 C ATOM 222 OH TYR A 15 0.232 8.921 3.875 1.00 0.00 O ATOM 0 H TYR A 15 3.900 1.896 4.817 1.00 0.00 H new ATOM 0 HA TYR A 15 3.336 4.201 6.157 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.738 3.248 3.765 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.216 2.819 4.520 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.576 5.734 4.047 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.530 4.444 4.743 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.780 8.101 3.724 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.329 6.811 4.419 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.742 8.955 3.979 1.00 0.00 H new ATOM 232 N GLN A 16 0.567 3.419 6.815 1.00 0.00 N ATOM 233 CA GLN A 16 -0.281 3.808 7.930 1.00 0.00 C ATOM 234 C GLN A 16 -1.606 3.028 7.966 1.00 0.00 C ATOM 235 O GLN A 16 -1.737 1.918 7.465 1.00 0.00 O ATOM 236 CB GLN A 16 -0.539 5.314 7.881 1.00 0.00 C ATOM 237 CG GLN A 16 -0.624 5.868 9.302 1.00 0.00 C ATOM 238 CD GLN A 16 -1.147 7.306 9.277 1.00 0.00 C ATOM 239 OE1 GLN A 16 -2.111 7.656 9.947 1.00 0.00 O ATOM 240 NE2 GLN A 16 -0.442 8.108 8.459 1.00 0.00 N ATOM 0 H GLN A 16 0.142 3.457 5.889 1.00 0.00 H new ATOM 0 HA GLN A 16 0.249 3.559 8.849 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.261 5.812 7.333 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -1.466 5.517 7.345 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -1.283 5.244 9.905 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.359 5.839 9.771 1.00 0.00 H new ATOM 0 HE21 GLN A 16 0.350 7.734 7.936 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -0.699 9.090 8.362 1.00 0.00 H new ATOM 249 N CYS A 17 -2.556 3.722 8.623 1.00 0.00 N ATOM 250 CA CYS A 17 -3.581 3.055 9.407 1.00 0.00 C ATOM 251 C CYS A 17 -4.952 3.332 8.785 1.00 0.00 C ATOM 252 O CYS A 17 -5.296 4.468 8.481 1.00 0.00 O ATOM 253 CB CYS A 17 -3.544 3.615 10.831 1.00 0.00 C ATOM 254 SG CYS A 17 -4.529 2.679 12.029 1.00 0.00 S ATOM 0 H CYS A 17 -2.624 4.740 8.619 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.404 1.980 9.424 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.509 3.641 11.171 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.899 4.645 10.813 1.00 0.00 H new ATOM 259 N GLN A 18 -5.712 2.234 8.616 1.00 0.00 N ATOM 260 CA GLN A 18 -7.045 2.265 9.185 1.00 0.00 C ATOM 261 C GLN A 18 -7.104 1.375 10.422 1.00 0.00 C ATOM 262 O GLN A 18 -6.319 0.452 10.595 1.00 0.00 O ATOM 263 CB GLN A 18 -8.057 1.767 8.161 1.00 0.00 C ATOM 264 CG GLN A 18 -9.365 2.551 8.242 1.00 0.00 C ATOM 265 CD GLN A 18 -9.335 3.718 7.249 1.00 0.00 C ATOM 266 OE1 GLN A 18 -10.325 4.059 6.612 1.00 0.00 O ATOM 267 NE2 GLN A 18 -8.130 4.310 7.172 1.00 0.00 N ATOM 0 H GLN A 18 -5.443 1.381 8.126 1.00 0.00 H new ATOM 0 HA GLN A 18 -7.283 3.291 9.464 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -7.638 1.859 7.159 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -8.255 0.708 8.328 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -10.207 1.895 8.020 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -9.512 2.927 9.254 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -7.355 3.964 7.738 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -7.991 5.105 6.548 1.00 0.00 H new ATOM 276 N PRO A 19 -8.087 1.722 11.277 1.00 0.00 N ATOM 277 CA PRO A 19 -9.232 0.870 11.573 1.00 0.00 C ATOM 278 C PRO A 19 -10.259 0.724 10.438 1.00 0.00 C ATOM 279 O PRO A 19 -11.002 1.647 10.128 1.00 0.00 O ATOM 280 CB PRO A 19 -9.926 1.539 12.761 1.00 0.00 C ATOM 281 CG PRO A 19 -9.114 2.788 13.127 1.00 0.00 C ATOM 282 CD PRO A 19 -8.008 2.928 12.082 1.00 0.00 C ATOM 0 HA PRO A 19 -8.866 -0.141 11.753 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -10.950 1.809 12.504 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -9.980 0.855 13.608 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.751 3.673 13.135 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -8.690 2.692 14.126 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -8.154 3.819 11.471 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -7.030 3.022 12.554 1.00 0.00 H new ATOM 290 N LEU A 20 -10.253 -0.487 9.842 1.00 0.00 N ATOM 291 CA LEU A 20 -11.078 -1.605 10.330 1.00 0.00 C ATOM 292 C LEU A 20 -12.521 -1.530 9.795 1.00 0.00 C ATOM 293 O LEU A 20 -13.197 -2.507 9.505 1.00 0.00 O ATOM 294 CB LEU A 20 -11.055 -1.688 11.869 1.00 0.00 C ATOM 295 CG LEU A 20 -12.395 -2.018 12.525 1.00 0.00 C ATOM 296 CD1 LEU A 20 -12.185 -2.888 13.764 1.00 0.00 C ATOM 297 CD2 LEU A 20 -13.160 -0.744 12.890 1.00 0.00 C ATOM 0 H LEU A 20 -9.686 -0.712 9.024 1.00 0.00 H new ATOM 0 HA LEU A 20 -10.638 -2.523 9.941 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -10.328 -2.445 12.165 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -10.701 -0.735 12.263 1.00 0.00 H new ATOM 0 HG LEU A 20 -12.993 -2.575 11.804 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -13.150 -3.113 14.218 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -11.693 -3.817 13.477 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -11.562 -2.355 14.482 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -14.109 -1.010 13.355 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -12.568 -0.151 13.587 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -13.348 -0.162 11.988 1.00 0.00 H new ATOM 309 N ASN A 21 -12.950 -0.283 9.810 1.00 0.00 N ATOM 310 CA ASN A 21 -14.378 -0.064 9.640 1.00 0.00 C ATOM 311 C ASN A 21 -14.909 -0.406 8.232 1.00 0.00 C ATOM 312 O ASN A 21 -16.096 -0.267 7.958 1.00 0.00 O ATOM 313 CB ASN A 21 -14.729 1.384 9.970 1.00 0.00 C ATOM 314 CG ASN A 21 -13.798 2.349 9.232 1.00 0.00 C ATOM 315 OD1 ASN A 21 -12.850 1.955 8.562 1.00 0.00 O ATOM 316 ND2 ASN A 21 -14.146 3.637 9.405 1.00 0.00 N ATOM 0 H ASN A 21 -12.374 0.550 9.930 1.00 0.00 H new ATOM 0 HA ASN A 21 -14.864 -0.752 10.331 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -15.764 1.585 9.692 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -14.651 1.546 11.045 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -13.603 4.376 8.959 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -14.953 3.874 9.982 1.00 0.00 H new ATOM 322 N GLN A 22 -13.984 -0.844 7.362 1.00 0.00 N ATOM 323 CA GLN A 22 -14.293 -1.955 6.479 1.00 0.00 C ATOM 324 C GLN A 22 -13.495 -3.201 6.890 1.00 0.00 C ATOM 325 O GLN A 22 -13.998 -4.318 6.895 1.00 0.00 O ATOM 326 CB GLN A 22 -13.930 -1.572 5.046 1.00 0.00 C ATOM 327 CG GLN A 22 -15.158 -1.462 4.140 1.00 0.00 C ATOM 328 CD GLN A 22 -14.729 -1.618 2.680 1.00 0.00 C ATOM 329 OE1 GLN A 22 -14.994 -2.622 2.030 1.00 0.00 O ATOM 330 NE2 GLN A 22 -14.046 -0.555 2.219 1.00 0.00 N ATOM 0 H GLN A 22 -13.047 -0.453 7.260 1.00 0.00 H new ATOM 0 HA GLN A 22 -15.357 -2.179 6.548 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -13.400 -0.620 5.051 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -13.246 -2.315 4.637 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -15.886 -2.231 4.401 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -15.646 -0.498 4.286 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -13.869 0.242 2.831 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -13.705 -0.546 1.258 1.00 0.00 H new ATOM 339 N THR A 23 -12.223 -2.922 7.229 1.00 0.00 N ATOM 340 CA THR A 23 -11.173 -3.906 6.976 1.00 0.00 C ATOM 341 C THR A 23 -11.021 -4.969 8.082 1.00 0.00 C ATOM 342 O THR A 23 -10.505 -6.061 7.875 1.00 0.00 O ATOM 343 CB THR A 23 -9.834 -3.197 6.769 1.00 0.00 C ATOM 344 OG1 THR A 23 -10.005 -1.802 6.794 1.00 0.00 O ATOM 345 CG2 THR A 23 -9.172 -3.599 5.452 1.00 0.00 C ATOM 0 H THR A 23 -11.911 -2.053 7.663 1.00 0.00 H new ATOM 0 HA THR A 23 -11.478 -4.440 6.076 1.00 0.00 H new ATOM 0 HB THR A 23 -9.183 -3.504 7.587 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.485 -1.517 5.989 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.224 -3.072 5.346 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.992 -4.674 5.449 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.827 -3.338 4.621 1.00 0.00 H new ATOM 353 N SER A 24 -11.509 -4.554 9.252 1.00 0.00 N ATOM 354 CA SER A 24 -10.841 -4.802 10.503 1.00 0.00 C ATOM 355 C SER A 24 -9.326 -4.759 10.322 1.00 0.00 C ATOM 356 O SER A 24 -8.730 -5.375 9.447 1.00 0.00 O ATOM 357 CB SER A 24 -11.344 -6.096 11.119 1.00 0.00 C ATOM 358 OG SER A 24 -10.805 -7.226 10.482 1.00 0.00 O ATOM 0 H SER A 24 -12.383 -4.036 9.345 1.00 0.00 H new ATOM 0 HA SER A 24 -11.081 -4.009 11.211 1.00 0.00 H new ATOM 0 HB2 SER A 24 -11.085 -6.118 12.178 1.00 0.00 H new ATOM 0 HB3 SER A 24 -12.432 -6.129 11.056 1.00 0.00 H new ATOM 0 HG SER A 24 -10.599 -7.008 9.549 1.00 0.00 H new ATOM 364 N TYR A 25 -8.782 -3.962 11.251 1.00 0.00 N ATOM 365 CA TYR A 25 -8.028 -2.785 10.865 1.00 0.00 C ATOM 366 C TYR A 25 -6.843 -3.142 9.977 1.00 0.00 C ATOM 367 O TYR A 25 -6.276 -4.228 10.006 1.00 0.00 O ATOM 368 CB TYR A 25 -7.545 -2.054 12.123 1.00 0.00 C ATOM 369 CG TYR A 25 -6.507 -2.853 12.861 1.00 0.00 C ATOM 370 CD1 TYR A 25 -5.107 -2.690 12.550 1.00 0.00 C ATOM 371 CD2 TYR A 25 -6.898 -3.785 13.887 1.00 0.00 C ATOM 372 CE1 TYR A 25 -4.113 -3.461 13.248 1.00 0.00 C ATOM 373 CE2 TYR A 25 -5.907 -4.560 14.585 1.00 0.00 C ATOM 374 CZ TYR A 25 -4.513 -4.397 14.264 1.00 0.00 C ATOM 375 OH TYR A 25 -3.561 -5.138 14.932 1.00 0.00 O ATOM 0 H TYR A 25 -8.853 -4.115 12.257 1.00 0.00 H new ATOM 0 HA TYR A 25 -8.684 -2.133 10.288 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -7.130 -1.085 11.845 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.392 -1.861 12.781 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.804 -1.986 11.789 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -7.943 -3.903 14.134 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -3.067 -3.337 13.009 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -6.208 -5.262 15.348 1.00 0.00 H new ATOM 0 HH TYR A 25 -4.000 -5.721 15.587 1.00 0.00 H new ATOM 385 N LEU A 26 -6.544 -2.102 9.191 1.00 0.00 N ATOM 386 CA LEU A 26 -5.908 -2.370 7.923 1.00 0.00 C ATOM 387 C LEU A 26 -4.613 -1.553 7.893 1.00 0.00 C ATOM 388 O LEU A 26 -4.205 -1.003 8.909 1.00 0.00 O ATOM 389 CB LEU A 26 -6.933 -2.037 6.828 1.00 0.00 C ATOM 390 CG LEU A 26 -6.671 -0.745 6.058 1.00 0.00 C ATOM 391 CD1 LEU A 26 -5.915 -1.027 4.759 1.00 0.00 C ATOM 392 CD2 LEU A 26 -7.993 -0.058 5.716 1.00 0.00 C ATOM 0 H LEU A 26 -6.725 -1.121 9.404 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.617 -3.408 7.761 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.963 -2.864 6.118 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.920 -1.974 7.285 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.066 -0.097 6.692 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.741 -0.091 4.229 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.959 -1.497 4.989 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.506 -1.694 4.132 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -7.793 0.862 5.167 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.600 -0.723 5.102 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.529 0.177 6.635 1.00 0.00 H new ATOM 404 N CYS A 27 -3.984 -1.485 6.707 1.00 0.00 N ATOM 405 CA CYS A 27 -2.979 -0.442 6.594 1.00 0.00 C ATOM 406 C CYS A 27 -3.012 0.211 5.215 1.00 0.00 C ATOM 407 O CYS A 27 -2.969 -0.427 4.171 1.00 0.00 O ATOM 408 CB CYS A 27 -1.594 -0.962 6.938 1.00 0.00 C ATOM 409 SG CYS A 27 -1.479 -1.369 8.699 1.00 0.00 S ATOM 0 H CYS A 27 -4.137 -2.080 5.893 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.221 0.329 7.325 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.374 -1.847 6.341 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.845 -0.212 6.684 1.00 0.00 H new ATOM 414 N VAL A 28 -3.095 1.544 5.329 1.00 0.00 N ATOM 415 CA VAL A 28 -3.251 2.385 4.159 1.00 0.00 C ATOM 416 C VAL A 28 -1.885 2.606 3.530 1.00 0.00 C ATOM 417 O VAL A 28 -0.850 2.397 4.148 1.00 0.00 O ATOM 418 CB VAL A 28 -3.830 3.752 4.527 1.00 0.00 C ATOM 419 CG1 VAL A 28 -5.335 3.803 4.266 1.00 0.00 C ATOM 420 CG2 VAL A 28 -3.505 4.145 5.969 1.00 0.00 C ATOM 0 H VAL A 28 -3.056 2.048 6.215 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.933 1.886 3.470 1.00 0.00 H new ATOM 0 HB VAL A 28 -3.351 4.487 3.880 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -5.718 4.787 4.537 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -5.528 3.617 3.209 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -5.834 3.042 4.865 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.936 5.122 6.186 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -3.923 3.405 6.651 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -2.424 4.188 6.099 1.00 0.00 H new ATOM 430 N CYS A 29 -1.959 3.032 2.259 1.00 0.00 N ATOM 431 CA CYS A 29 -0.739 3.535 1.685 1.00 0.00 C ATOM 432 C CYS A 29 -1.037 4.799 0.873 1.00 0.00 C ATOM 433 O CYS A 29 -1.959 5.557 1.151 1.00 0.00 O ATOM 434 CB CYS A 29 -0.181 2.419 0.806 1.00 0.00 C ATOM 435 SG CYS A 29 -0.012 0.868 1.739 1.00 0.00 S ATOM 0 H CYS A 29 -2.787 3.035 1.663 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.010 3.810 2.447 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.839 2.262 -0.049 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.790 2.716 0.410 1.00 0.00 H new ATOM 440 N ALA A 30 -0.178 4.953 -0.146 1.00 0.00 N ATOM 441 CA ALA A 30 -0.344 6.062 -1.079 1.00 0.00 C ATOM 442 C ALA A 30 -1.623 5.958 -1.928 1.00 0.00 C ATOM 443 O ALA A 30 -1.698 6.482 -3.032 1.00 0.00 O ATOM 444 CB ALA A 30 0.846 6.069 -2.032 1.00 0.00 C ATOM 0 H ALA A 30 0.615 4.340 -0.337 1.00 0.00 H new ATOM 0 HA ALA A 30 -0.414 6.973 -0.484 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.741 6.892 -2.739 1.00 0.00 H new ATOM 0 HB2 ALA A 30 1.767 6.195 -1.463 1.00 0.00 H new ATOM 0 HB3 ALA A 30 0.882 5.125 -2.576 1.00 0.00 H new ATOM 450 N GLU A 31 -2.611 5.259 -1.350 1.00 0.00 N ATOM 451 CA GLU A 31 -2.786 3.869 -1.701 1.00 0.00 C ATOM 452 C GLU A 31 -2.853 3.669 -3.216 1.00 0.00 C ATOM 453 O GLU A 31 -3.011 4.599 -3.998 1.00 0.00 O ATOM 454 CB GLU A 31 -4.065 3.383 -1.031 1.00 0.00 C ATOM 455 CG GLU A 31 -3.970 1.917 -0.621 1.00 0.00 C ATOM 456 CD GLU A 31 -5.360 1.380 -0.273 1.00 0.00 C ATOM 457 OE1 GLU A 31 -5.850 1.681 0.814 1.00 0.00 O ATOM 458 OE2 GLU A 31 -5.935 0.667 -1.094 1.00 0.00 O ATOM 0 H GLU A 31 -3.271 5.628 -0.665 1.00 0.00 H new ATOM 0 HA GLU A 31 -1.928 3.292 -1.355 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -4.269 3.994 -0.151 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -4.905 3.516 -1.713 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -3.537 1.331 -1.432 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -3.306 1.813 0.237 1.00 0.00 H new ATOM 465 N GLY A 32 -2.721 2.372 -3.551 1.00 0.00 N ATOM 466 CA GLY A 32 -2.179 2.002 -4.842 1.00 0.00 C ATOM 467 C GLY A 32 -1.003 1.048 -4.625 1.00 0.00 C ATOM 468 O GLY A 32 -0.930 -0.041 -5.178 1.00 0.00 O ATOM 0 H GLY A 32 -2.980 1.589 -2.951 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.946 1.524 -5.451 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.851 2.890 -5.382 1.00 0.00 H new ATOM 472 N PHE A 33 -0.106 1.554 -3.762 1.00 0.00 N ATOM 473 CA PHE A 33 0.537 0.718 -2.773 1.00 0.00 C ATOM 474 C PHE A 33 -0.465 -0.305 -2.230 1.00 0.00 C ATOM 475 O PHE A 33 -1.361 0.001 -1.453 1.00 0.00 O ATOM 476 CB PHE A 33 1.009 1.679 -1.689 1.00 0.00 C ATOM 477 CG PHE A 33 2.368 2.254 -1.953 1.00 0.00 C ATOM 478 CD1 PHE A 33 2.588 3.129 -3.076 1.00 0.00 C ATOM 479 CD2 PHE A 33 3.453 1.977 -1.046 1.00 0.00 C ATOM 480 CE1 PHE A 33 3.865 3.767 -3.259 1.00 0.00 C ATOM 481 CE2 PHE A 33 4.730 2.615 -1.225 1.00 0.00 C ATOM 482 CZ PHE A 33 4.930 3.523 -2.322 1.00 0.00 C ATOM 0 H PHE A 33 0.179 2.533 -3.741 1.00 0.00 H new ATOM 0 HA PHE A 33 1.372 0.146 -3.177 1.00 0.00 H new ATOM 0 HB2 PHE A 33 0.290 2.493 -1.597 1.00 0.00 H new ATOM 0 HB3 PHE A 33 1.023 1.157 -0.732 1.00 0.00 H new ATOM 0 HD1 PHE A 33 1.792 3.307 -3.783 1.00 0.00 H new ATOM 0 HD2 PHE A 33 3.307 1.287 -0.228 1.00 0.00 H new ATOM 0 HE1 PHE A 33 4.024 4.428 -4.098 1.00 0.00 H new ATOM 0 HE2 PHE A 33 5.537 2.412 -0.537 1.00 0.00 H new ATOM 0 HZ PHE A 33 5.880 4.022 -2.443 1.00 0.00 H new ATOM 492 N ALA A 34 -0.232 -1.540 -2.710 1.00 0.00 N ATOM 493 CA ALA A 34 -1.029 -2.656 -2.235 1.00 0.00 C ATOM 494 C ALA A 34 -0.124 -3.875 -2.052 1.00 0.00 C ATOM 495 O ALA A 34 1.018 -3.898 -2.492 1.00 0.00 O ATOM 496 CB ALA A 34 -2.135 -2.965 -3.246 1.00 0.00 C ATOM 0 H ALA A 34 0.479 -1.774 -3.403 1.00 0.00 H new ATOM 0 HA ALA A 34 -1.489 -2.403 -1.280 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -2.732 -3.803 -2.887 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -2.773 -2.090 -3.366 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -1.688 -3.222 -4.206 1.00 0.00 H new ATOM 502 N PRO A 35 -0.708 -4.890 -1.378 1.00 0.00 N ATOM 503 CA PRO A 35 0.025 -6.072 -0.955 1.00 0.00 C ATOM 504 C PRO A 35 0.724 -6.773 -2.123 1.00 0.00 C ATOM 505 O PRO A 35 0.197 -7.686 -2.747 1.00 0.00 O ATOM 506 CB PRO A 35 -1.019 -6.992 -0.319 1.00 0.00 C ATOM 507 CG PRO A 35 -2.347 -6.220 -0.291 1.00 0.00 C ATOM 508 CD PRO A 35 -2.117 -4.895 -1.024 1.00 0.00 C ATOM 0 HA PRO A 35 0.820 -5.804 -0.260 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -1.121 -7.913 -0.893 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -0.718 -7.277 0.689 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -3.136 -6.795 -0.775 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -2.666 -6.041 0.736 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -2.745 -4.823 -1.912 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -2.365 -4.046 -0.388 1.00 0.00 H new ATOM 516 N ILE A 36 1.951 -6.268 -2.361 1.00 0.00 N ATOM 517 CA ILE A 36 3.152 -7.093 -2.305 1.00 0.00 C ATOM 518 C ILE A 36 2.924 -8.347 -1.455 1.00 0.00 C ATOM 519 O ILE A 36 2.606 -8.256 -0.275 1.00 0.00 O ATOM 520 CB ILE A 36 4.280 -6.256 -1.680 1.00 0.00 C ATOM 521 CG1 ILE A 36 5.464 -7.118 -1.244 1.00 0.00 C ATOM 522 CG2 ILE A 36 3.740 -5.346 -0.561 1.00 0.00 C ATOM 523 CD1 ILE A 36 5.541 -7.234 0.261 1.00 0.00 C ATOM 0 H ILE A 36 2.126 -5.290 -2.593 1.00 0.00 H new ATOM 0 HA ILE A 36 3.413 -7.412 -3.314 1.00 0.00 H new ATOM 0 HB ILE A 36 4.675 -5.596 -2.452 1.00 0.00 H new ATOM 0 HG12 ILE A 36 5.373 -8.112 -1.682 1.00 0.00 H new ATOM 0 HG13 ILE A 36 6.390 -6.686 -1.624 1.00 0.00 H new ATOM 0 HG21 ILE A 36 4.559 -4.766 -0.137 1.00 0.00 H new ATOM 0 HG22 ILE A 36 2.991 -4.669 -0.972 1.00 0.00 H new ATOM 0 HG23 ILE A 36 3.287 -5.958 0.219 1.00 0.00 H new ATOM 0 HD11 ILE A 36 6.395 -7.854 0.535 1.00 0.00 H new ATOM 0 HD12 ILE A 36 5.658 -6.242 0.697 1.00 0.00 H new ATOM 0 HD13 ILE A 36 4.626 -7.690 0.638 1.00 0.00 H new ATOM 535 N PRO A 37 3.121 -9.517 -2.105 1.00 0.00 N ATOM 536 CA PRO A 37 2.748 -10.801 -1.540 1.00 0.00 C ATOM 537 C PRO A 37 2.205 -10.780 -0.102 1.00 0.00 C ATOM 538 O PRO A 37 1.255 -10.071 0.203 1.00 0.00 O ATOM 539 CB PRO A 37 4.045 -11.596 -1.705 1.00 0.00 C ATOM 540 CG PRO A 37 4.745 -10.993 -2.937 1.00 0.00 C ATOM 541 CD PRO A 37 4.020 -9.675 -3.239 1.00 0.00 C ATOM 0 HA PRO A 37 1.885 -11.236 -2.044 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.672 -11.512 -0.817 1.00 0.00 H new ATOM 0 HB3 PRO A 37 3.839 -12.656 -1.851 1.00 0.00 H new ATOM 0 HG2 PRO A 37 5.802 -10.819 -2.737 1.00 0.00 H new ATOM 0 HG3 PRO A 37 4.689 -11.672 -3.788 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.718 -8.841 -3.318 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.474 -9.724 -4.181 1.00 0.00 H new ATOM 549 N HIS A 38 2.854 -11.625 0.728 1.00 0.00 N ATOM 550 CA HIS A 38 2.485 -11.795 2.125 1.00 0.00 C ATOM 551 C HIS A 38 1.605 -10.660 2.660 1.00 0.00 C ATOM 552 O HIS A 38 0.437 -10.511 2.322 1.00 0.00 O ATOM 553 CB HIS A 38 3.721 -12.112 2.989 1.00 0.00 C ATOM 554 CG HIS A 38 5.005 -11.427 2.603 1.00 0.00 C ATOM 555 ND1 HIS A 38 6.314 -11.769 3.178 1.00 0.00 N ATOM 556 CD2 HIS A 38 5.222 -10.431 1.723 1.00 0.00 C ATOM 557 CE1 HIS A 38 7.202 -10.941 2.610 1.00 0.00 C ATOM 558 NE2 HIS A 38 6.655 -10.094 1.724 1.00 0.00 N ATOM 0 H HIS A 38 3.644 -12.201 0.437 1.00 0.00 H new ATOM 0 HA HIS A 38 1.839 -12.670 2.193 1.00 0.00 H new ATOM 0 HB2 HIS A 38 3.492 -11.849 4.022 1.00 0.00 H new ATOM 0 HB3 HIS A 38 3.888 -13.189 2.963 1.00 0.00 H new ATOM 0 HD1 HIS A 38 6.508 -12.492 3.871 1.00 0.00 H new ATOM 0 HD2 HIS A 38 4.467 -9.956 1.115 1.00 0.00 H new ATOM 0 HE1 HIS A 38 8.257 -10.954 2.843 1.00 0.00 H new ATOM 566 N GLU A 39 2.262 -9.907 3.538 1.00 0.00 N ATOM 567 CA GLU A 39 1.580 -9.509 4.758 1.00 0.00 C ATOM 568 C GLU A 39 0.417 -8.562 4.439 1.00 0.00 C ATOM 569 O GLU A 39 0.173 -8.195 3.296 1.00 0.00 O ATOM 570 CB GLU A 39 2.576 -8.881 5.728 1.00 0.00 C ATOM 571 CG GLU A 39 3.835 -9.737 5.855 1.00 0.00 C ATOM 572 CD GLU A 39 4.447 -9.565 7.246 1.00 0.00 C ATOM 573 OE1 GLU A 39 3.746 -9.809 8.228 1.00 0.00 O ATOM 574 OE2 GLU A 39 5.616 -9.192 7.332 1.00 0.00 O ATOM 0 H GLU A 39 3.221 -9.575 3.435 1.00 0.00 H new ATOM 0 HA GLU A 39 1.156 -10.391 5.238 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.845 -7.883 5.383 1.00 0.00 H new ATOM 0 HB3 GLU A 39 2.111 -8.765 6.707 1.00 0.00 H new ATOM 0 HG2 GLU A 39 3.591 -10.785 5.683 1.00 0.00 H new ATOM 0 HG3 GLU A 39 4.559 -9.449 5.092 1.00 0.00 H new ATOM 581 N PRO A 40 -0.305 -8.210 5.526 1.00 0.00 N ATOM 582 CA PRO A 40 -0.913 -6.896 5.690 1.00 0.00 C ATOM 583 C PRO A 40 0.081 -5.836 6.185 1.00 0.00 C ATOM 584 O PRO A 40 0.287 -5.664 7.380 1.00 0.00 O ATOM 585 CB PRO A 40 -1.980 -7.094 6.771 1.00 0.00 C ATOM 586 CG PRO A 40 -1.779 -8.499 7.361 1.00 0.00 C ATOM 587 CD PRO A 40 -0.666 -9.170 6.554 1.00 0.00 C ATOM 0 HA PRO A 40 -1.297 -6.540 4.734 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -1.886 -6.334 7.547 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -2.979 -6.995 6.347 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -1.508 -8.439 8.415 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -2.701 -9.078 7.301 1.00 0.00 H new ATOM 0 HD2 PRO A 40 0.189 -9.409 7.186 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -1.009 -10.107 6.114 1.00 0.00 H new ATOM 595 N HIS A 41 0.679 -5.144 5.198 1.00 0.00 N ATOM 596 CA HIS A 41 0.821 -3.703 5.325 1.00 0.00 C ATOM 597 C HIS A 41 1.385 -3.144 4.022 1.00 0.00 C ATOM 598 O HIS A 41 0.688 -2.631 3.155 1.00 0.00 O ATOM 599 CB HIS A 41 1.698 -3.341 6.534 1.00 0.00 C ATOM 600 CG HIS A 41 2.873 -4.256 6.750 1.00 0.00 C ATOM 601 ND1 HIS A 41 2.796 -5.701 7.001 1.00 0.00 N ATOM 602 CD2 HIS A 41 4.175 -3.925 6.753 1.00 0.00 C ATOM 603 CE1 HIS A 41 4.063 -6.122 7.130 1.00 0.00 C ATOM 604 NE2 HIS A 41 4.971 -5.137 7.012 1.00 0.00 N ATOM 0 H HIS A 41 1.055 -5.549 4.340 1.00 0.00 H new ATOM 0 HA HIS A 41 -0.155 -3.252 5.504 1.00 0.00 H new ATOM 0 HB2 HIS A 41 2.065 -2.322 6.408 1.00 0.00 H new ATOM 0 HB3 HIS A 41 1.079 -3.348 7.431 1.00 0.00 H new ATOM 0 HD1 HIS A 41 1.951 -6.269 7.064 1.00 0.00 H new ATOM 0 HD2 HIS A 41 4.572 -2.934 6.592 1.00 0.00 H new ATOM 0 HE1 HIS A 41 4.328 -7.153 7.311 1.00 0.00 H new ATOM 612 N ARG A 42 2.713 -3.287 4.017 1.00 0.00 N ATOM 613 CA ARG A 42 3.443 -4.029 3.011 1.00 0.00 C ATOM 614 C ARG A 42 3.708 -3.208 1.774 1.00 0.00 C ATOM 615 O ARG A 42 4.825 -2.899 1.377 1.00 0.00 O ATOM 616 CB ARG A 42 2.631 -5.238 2.614 1.00 0.00 C ATOM 617 CG ARG A 42 2.806 -6.347 3.613 1.00 0.00 C ATOM 618 CD ARG A 42 4.072 -7.150 3.317 1.00 0.00 C ATOM 619 NE ARG A 42 4.930 -7.205 4.487 1.00 0.00 N ATOM 620 CZ ARG A 42 6.215 -7.574 4.321 1.00 0.00 C ATOM 621 NH1 ARG A 42 6.803 -7.442 3.135 1.00 0.00 N ATOM 622 NH2 ARG A 42 6.903 -8.069 5.347 1.00 0.00 N ATOM 0 H ARG A 42 3.315 -2.878 4.732 1.00 0.00 H new ATOM 0 HA ARG A 42 4.403 -4.313 3.441 1.00 0.00 H new ATOM 0 HB2 ARG A 42 1.577 -4.968 2.544 1.00 0.00 H new ATOM 0 HB3 ARG A 42 2.938 -5.580 1.626 1.00 0.00 H new ATOM 0 HG2 ARG A 42 2.861 -5.931 4.619 1.00 0.00 H new ATOM 0 HG3 ARG A 42 1.938 -7.006 3.587 1.00 0.00 H new ATOM 0 HD2 ARG A 42 3.804 -8.161 3.009 1.00 0.00 H new ATOM 0 HD3 ARG A 42 4.611 -6.695 2.486 1.00 0.00 H new ATOM 0 HE ARG A 42 4.569 -6.970 5.412 1.00 0.00 H new ATOM 0 HH11 ARG A 42 6.281 -7.060 2.347 1.00 0.00 H new ATOM 0 HH12 ARG A 42 7.776 -7.723 3.014 1.00 0.00 H new ATOM 0 HH21 ARG A 42 6.457 -8.169 6.259 1.00 0.00 H new ATOM 0 HH22 ARG A 42 7.876 -8.348 5.221 1.00 0.00 H new ATOM 636 N CYS A 43 2.529 -2.917 1.235 1.00 0.00 N ATOM 637 CA CYS A 43 2.365 -2.298 -0.073 1.00 0.00 C ATOM 638 C CYS A 43 3.690 -1.790 -0.629 1.00 0.00 C ATOM 639 O CYS A 43 4.438 -1.064 0.014 1.00 0.00 O ATOM 640 CB CYS A 43 1.426 -1.116 -0.038 1.00 0.00 C ATOM 641 SG CYS A 43 1.818 0.095 1.255 1.00 0.00 S ATOM 0 H CYS A 43 1.644 -3.109 1.705 1.00 0.00 H new ATOM 0 HA CYS A 43 1.955 -3.085 -0.706 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.448 -0.618 -1.007 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.408 -1.477 0.112 1.00 0.00 H new ATOM 646 N GLN A 44 3.905 -2.216 -1.882 1.00 0.00 N ATOM 647 CA GLN A 44 5.182 -1.913 -2.468 1.00 0.00 C ATOM 648 C GLN A 44 5.000 -1.670 -3.959 1.00 0.00 C ATOM 649 O GLN A 44 4.591 -2.526 -4.734 1.00 0.00 O ATOM 650 CB GLN A 44 6.187 -3.022 -2.191 1.00 0.00 C ATOM 651 CG GLN A 44 7.529 -2.778 -2.879 1.00 0.00 C ATOM 652 CD GLN A 44 8.662 -3.048 -1.888 1.00 0.00 C ATOM 653 OE1 GLN A 44 9.582 -2.256 -1.722 1.00 0.00 O ATOM 654 NE2 GLN A 44 8.523 -4.221 -1.245 1.00 0.00 N ATOM 0 H GLN A 44 3.248 -2.737 -2.463 1.00 0.00 H new ATOM 0 HA GLN A 44 5.586 -1.008 -2.015 1.00 0.00 H new ATOM 0 HB2 GLN A 44 6.343 -3.106 -1.116 1.00 0.00 H new ATOM 0 HB3 GLN A 44 5.776 -3.973 -2.529 1.00 0.00 H new ATOM 0 HG2 GLN A 44 7.628 -3.428 -3.748 1.00 0.00 H new ATOM 0 HG3 GLN A 44 7.584 -1.751 -3.241 1.00 0.00 H new ATOM 0 HE21 GLN A 44 7.723 -4.821 -1.446 1.00 0.00 H new ATOM 0 HE22 GLN A 44 9.218 -4.511 -0.557 1.00 0.00 H new ATOM 663 N MET A 45 5.346 -0.418 -4.269 1.00 0.00 N ATOM 664 CA MET A 45 4.314 0.510 -4.695 1.00 0.00 C ATOM 665 C MET A 45 3.477 -0.093 -5.829 1.00 0.00 C ATOM 666 O MET A 45 3.665 0.237 -6.994 1.00 0.00 O ATOM 667 CB MET A 45 5.003 1.770 -5.218 1.00 0.00 C ATOM 668 CG MET A 45 6.009 1.442 -6.321 1.00 0.00 C ATOM 669 SD MET A 45 5.382 1.912 -7.939 1.00 0.00 S ATOM 670 CE MET A 45 5.770 0.378 -8.792 1.00 0.00 C ATOM 0 H MET A 45 6.293 -0.041 -4.234 1.00 0.00 H new ATOM 0 HA MET A 45 3.657 0.732 -3.854 1.00 0.00 H new ATOM 0 HB2 MET A 45 4.254 2.463 -5.602 1.00 0.00 H new ATOM 0 HB3 MET A 45 5.513 2.274 -4.397 1.00 0.00 H new ATOM 0 HG2 MET A 45 6.947 1.962 -6.127 1.00 0.00 H new ATOM 0 HG3 MET A 45 6.229 0.374 -6.310 1.00 0.00 H new ATOM 0 HE1 MET A 45 5.659 0.521 -9.867 1.00 0.00 H new ATOM 0 HE2 MET A 45 6.796 0.087 -8.569 1.00 0.00 H new ATOM 0 HE3 MET A 45 5.090 -0.406 -8.458 1.00 0.00 H new ATOM 680 N PHE A 46 2.536 -0.971 -5.420 1.00 0.00 N ATOM 681 CA PHE A 46 2.126 -2.113 -6.239 1.00 0.00 C ATOM 682 C PHE A 46 2.683 -2.020 -7.675 1.00 0.00 C ATOM 683 O PHE A 46 2.027 -1.518 -8.579 1.00 0.00 O ATOM 684 CB PHE A 46 0.592 -2.130 -6.283 1.00 0.00 C ATOM 685 CG PHE A 46 0.018 -3.145 -7.232 1.00 0.00 C ATOM 686 CD1 PHE A 46 0.805 -4.258 -7.702 1.00 0.00 C ATOM 687 CD2 PHE A 46 -1.339 -2.997 -7.692 1.00 0.00 C ATOM 688 CE1 PHE A 46 0.249 -5.200 -8.635 1.00 0.00 C ATOM 689 CE2 PHE A 46 -1.903 -3.943 -8.618 1.00 0.00 C ATOM 690 CZ PHE A 46 -1.107 -5.044 -9.090 1.00 0.00 C ATOM 0 H PHE A 46 2.051 -0.903 -4.525 1.00 0.00 H new ATOM 0 HA PHE A 46 2.521 -3.028 -5.798 1.00 0.00 H new ATOM 0 HB2 PHE A 46 0.212 -2.329 -5.281 1.00 0.00 H new ATOM 0 HB3 PHE A 46 0.236 -1.140 -6.568 1.00 0.00 H new ATOM 0 HD1 PHE A 46 1.818 -4.385 -7.351 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -1.937 -2.170 -7.339 1.00 0.00 H new ATOM 0 HE1 PHE A 46 0.848 -6.024 -8.994 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -2.922 -3.827 -8.958 1.00 0.00 H new ATOM 0 HZ PHE A 46 -1.527 -5.754 -9.787 1.00 0.00 H new ATOM 700 N CYS A 47 3.918 -2.534 -7.821 0.60 0.34 N ATOM 701 CA CYS A 47 4.231 -3.197 -9.075 0.80 0.59 C ATOM 702 C CYS A 47 5.229 -4.330 -8.825 1.30 0.67 C ATOM 703 O CYS A 47 5.884 -4.400 -7.792 1.90 0.91 O ATOM 704 CB CYS A 47 4.808 -2.197 -10.082 0.60 0.04 C ATOM 705 SG CYS A 47 3.696 -0.805 -10.412 1.30 0.09 S ATOM 0 H CYS A 47 4.666 -2.503 -7.128 0.60 0.34 H new ATOM 0 HA CYS A 47 3.314 -3.613 -9.492 0.80 0.59 H new ATOM 0 HB2 CYS A 47 5.757 -1.816 -9.704 0.60 0.04 H new ATOM 0 HB3 CYS A 47 5.022 -2.714 -11.017 0.60 0.04 H new ATOM 710 N ASN A 48 5.296 -5.206 -9.844 1.70 0.68 N ATOM 711 CA ASN A 48 5.564 -6.597 -9.532 2.30 0.15 C ATOM 712 C ASN A 48 6.633 -7.145 -10.481 1.90 0.99 C ATOM 713 O ASN A 48 7.763 -7.415 -10.091 2.30 0.81 O ATOM 714 CB ASN A 48 4.273 -7.410 -9.643 3.00 0.40 C ATOM 715 CG ASN A 48 4.272 -8.528 -8.599 3.70 0.96 C ATOM 716 OD1 ASN A 48 4.626 -9.669 -8.873 4.40 0.38 O ATOM 717 ND2 ASN A 48 3.849 -8.120 -7.388 4.10 0.67 N ATOM 0 H ASN A 48 5.174 -4.983 -10.832 1.70 0.68 H new ATOM 0 HA ASN A 48 5.936 -6.675 -8.510 2.30 0.15 H new ATOM 0 HB2 ASN A 48 3.410 -6.761 -9.495 3.00 0.40 H new ATOM 0 HB3 ASN A 48 4.185 -7.834 -10.643 3.00 0.40 H new ATOM 0 HD21 ASN A 48 3.806 -8.782 -6.613 4.10 0.67 H new ATOM 0 HD22 ASN A 48 3.572 -7.149 -7.245 4.10 0.67 H new ATOM 723 N GLN A 49 6.200 -7.290 -11.748 2.00 0.52 N ATOM 724 CA GLN A 49 6.957 -8.156 -12.633 2.00 0.59 C ATOM 725 C GLN A 49 7.602 -7.327 -13.749 1.80 0.11 C ATOM 726 O GLN A 49 6.931 -6.699 -14.559 2.20 0.31 O ATOM 727 CB GLN A 49 6.038 -9.236 -13.213 2.20 0.61 C ATOM 728 CG GLN A 49 5.493 -8.872 -14.597 2.70 0.04 C ATOM 729 CD GLN A 49 4.703 -10.049 -15.171 3.40 0.16 C ATOM 730 OE1 GLN A 49 5.258 -11.055 -15.596 3.70 0.55 O ATOM 731 NE2 GLN A 49 3.373 -9.848 -15.152 4.00 0.27 N ATOM 0 H GLN A 49 5.378 -6.842 -12.153 2.00 0.52 H new ATOM 0 HA GLN A 49 7.751 -8.646 -12.070 2.00 0.59 H new ATOM 0 HB2 GLN A 49 6.586 -10.176 -13.279 2.20 0.61 H new ATOM 0 HB3 GLN A 49 5.204 -9.401 -12.531 2.20 0.61 H new ATOM 0 HG2 GLN A 49 4.852 -7.993 -14.526 2.70 0.04 H new ATOM 0 HG3 GLN A 49 6.315 -8.614 -15.265 2.70 0.04 H new ATOM 0 HE21 GLN A 49 2.994 -8.978 -14.779 4.00 0.27 H new ATOM 0 HE22 GLN A 49 2.744 -10.566 -15.511 4.00 0.27 H new ATOM 740 N THR A 50 8.947 -7.373 -13.729 1.70 0.28 N ATOM 741 CA THR A 50 9.691 -6.224 -14.231 1.80 0.04 C ATOM 742 C THR A 50 9.312 -4.899 -13.528 1.50 0.34 C ATOM 743 O THR A 50 9.776 -3.834 -13.914 2.20 0.08 O ATOM 744 CB THR A 50 9.468 -6.084 -15.740 1.90 0.49 C ATOM 745 OG1 THR A 50 8.914 -7.268 -16.257 2.20 0.18 O ATOM 746 CG2 THR A 50 10.770 -5.777 -16.480 2.30 0.14 C ATOM 0 H THR A 50 9.509 -8.153 -13.388 1.70 0.28 H new ATOM 0 HA THR A 50 10.743 -6.411 -14.013 1.80 0.04 H new ATOM 0 HB THR A 50 8.782 -5.251 -15.892 1.90 0.49 H new ATOM 0 HG1 THR A 50 7.939 -7.244 -16.156 2.20 0.18 H new ATOM 0 HG21 THR A 50 10.569 -5.685 -17.547 2.30 0.14 H new ATOM 0 HG22 THR A 50 11.188 -4.842 -16.108 2.30 0.14 H new ATOM 0 HG23 THR A 50 11.483 -6.585 -16.313 2.30 0.14 H new ATOM 754 N ALA A 51 8.457 -5.012 -12.488 0.80 0.30 N ATOM 755 CA ALA A 51 7.470 -3.977 -12.224 0.60 0.51 C ATOM 756 C ALA A 51 7.056 -3.244 -13.507 0.60 0.98 C ATOM 757 O ALA A 51 7.378 -3.634 -14.622 1.10 0.12 O ATOM 758 CB ALA A 51 8.024 -2.980 -11.206 0.70 0.54 C ATOM 0 H ALA A 51 8.440 -5.798 -11.838 0.80 0.30 H new ATOM 0 HA ALA A 51 6.581 -4.459 -11.818 0.60 0.51 H new ATOM 0 HB1 ALA A 51 7.280 -2.207 -11.012 0.70 0.54 H new ATOM 0 HB2 ALA A 51 8.257 -3.500 -10.277 0.70 0.54 H new ATOM 0 HB3 ALA A 51 8.930 -2.521 -11.602 0.70 0.54 H new ATOM 764 N CYS A 52 6.309 -2.157 -13.249 0.70 0.27 N ATOM 765 CA CYS A 52 5.257 -1.804 -14.179 0.80 0.02 C ATOM 766 C CYS A 52 5.686 -0.607 -15.034 0.80 0.59 C ATOM 767 O CYS A 52 6.736 -0.012 -14.831 1.20 0.63 O ATOM 768 CB CYS A 52 4.021 -1.453 -13.365 0.90 0.08 C ATOM 769 SG CYS A 52 4.315 -0.080 -12.220 1.00 0.07 S ATOM 0 H CYS A 52 6.415 -1.542 -12.442 0.70 0.27 H new ATOM 0 HA CYS A 52 5.047 -2.637 -14.850 0.80 0.02 H new ATOM 0 HB2 CYS A 52 3.207 -1.191 -14.041 0.90 0.08 H new ATOM 0 HB3 CYS A 52 3.699 -2.329 -12.802 0.90 0.08 H new ATOM 774 N PRO A 53 4.803 -0.290 -16.007 0.60 0.92 N ATOM 775 CA PRO A 53 4.378 1.074 -16.277 0.70 0.78 C ATOM 776 C PRO A 53 3.297 1.548 -15.307 0.80 0.36 C ATOM 777 O PRO A 53 2.604 0.767 -14.667 1.60 0.16 O ATOM 778 CB PRO A 53 3.762 1.030 -17.673 0.90 0.47 C ATOM 779 CG PRO A 53 3.553 -0.448 -18.012 0.90 0.25 C ATOM 780 CD PRO A 53 4.285 -1.268 -16.946 0.80 0.10 C ATOM 0 HA PRO A 53 5.225 1.753 -16.180 0.70 0.78 H new ATOM 0 HB2 PRO A 53 2.816 1.570 -17.696 0.90 0.47 H new ATOM 0 HB3 PRO A 53 4.419 1.506 -18.402 0.90 0.47 H new ATOM 0 HG2 PRO A 53 2.491 -0.693 -18.023 0.90 0.25 H new ATOM 0 HG3 PRO A 53 3.943 -0.673 -19.005 0.90 0.25 H new ATOM 0 HD2 PRO A 53 3.609 -1.968 -16.454 0.80 0.10 H new ATOM 0 HD3 PRO A 53 5.090 -1.857 -17.386 0.80 0.10 H new ATOM 788 N ALA A 54 3.203 2.885 -15.255 0.80 0.74 N ATOM 789 CA ALA A 54 2.198 3.435 -14.361 0.80 0.17 C ATOM 790 C ALA A 54 0.858 2.752 -14.582 0.90 0.45 C ATOM 791 O ALA A 54 0.700 1.877 -15.425 1.50 0.03 O ATOM 792 CB ALA A 54 1.996 4.928 -14.584 0.80 0.60 C ATOM 0 H ALA A 54 3.766 3.554 -15.780 0.80 0.74 H new ATOM 0 HA ALA A 54 2.559 3.264 -13.347 0.80 0.17 H new ATOM 0 HB1 ALA A 54 1.237 5.299 -13.896 0.80 0.60 H new ATOM 0 HB2 ALA A 54 2.935 5.453 -14.406 0.80 0.60 H new ATOM 0 HB3 ALA A 54 1.672 5.102 -15.610 0.80 0.60 H new ATOM 912 N CYS A 64 0.863 8.408 -7.741 0.60 0.34 N ATOM 913 CA CYS A 64 2.036 7.867 -8.384 0.50 0.39 C ATOM 914 C CYS A 64 3.289 8.188 -7.562 0.50 0.96 C ATOM 915 O CYS A 64 4.116 9.004 -7.949 1.10 0.78 O ATOM 916 CB CYS A 64 2.160 8.470 -9.782 0.50 0.91 C ATOM 917 SG CYS A 64 0.599 9.136 -10.420 1.30 0.16 S ATOM 0 HA CYS A 64 1.941 6.784 -8.458 0.50 0.39 H new ATOM 0 HB2 CYS A 64 2.905 9.266 -9.762 0.50 0.91 H new ATOM 0 HB3 CYS A 64 2.528 7.707 -10.468 0.50 0.91 H new ATOM 0 HG CYS A 64 0.808 9.707 -11.569 1.30 0.16 H new ATOM 922 N GLU A 65 3.373 7.499 -6.409 1.00 0.55 N ATOM 923 CA GLU A 65 4.419 7.875 -5.466 1.10 0.55 C ATOM 924 C GLU A 65 5.806 7.957 -6.110 1.00 0.55 C ATOM 925 O GLU A 65 6.626 8.824 -5.833 1.10 0.86 O ATOM 926 CB GLU A 65 4.444 6.876 -4.311 1.30 0.12 C ATOM 927 CG GLU A 65 4.707 7.546 -2.962 1.50 0.91 C ATOM 928 CD GLU A 65 5.612 8.766 -3.149 1.90 0.08 C ATOM 929 OE1 GLU A 65 6.801 8.581 -3.403 2.40 0.61 O ATOM 930 OE2 GLU A 65 5.116 9.886 -3.039 1.90 0.98 O ATOM 0 H GLU A 65 2.767 6.728 -6.127 1.00 0.55 H new ATOM 0 HA GLU A 65 4.181 8.875 -5.103 1.10 0.55 H new ATOM 0 HB2 GLU A 65 3.491 6.348 -4.271 1.30 0.12 H new ATOM 0 HB3 GLU A 65 5.215 6.129 -4.498 1.30 0.12 H new ATOM 0 HG2 GLU A 65 3.764 7.849 -2.508 1.50 0.91 H new ATOM 0 HG3 GLU A 65 5.176 6.837 -2.280 1.50 0.91 H new ATOM 937 N CYS A 66 5.964 6.968 -6.983 1.00 0.38 N ATOM 938 CA CYS A 66 7.005 6.002 -6.802 1.00 0.24 C ATOM 939 C CYS A 66 8.216 6.332 -7.680 0.90 0.42 C ATOM 940 O CYS A 66 8.695 5.509 -8.450 1.10 0.48 O ATOM 941 CB CYS A 66 6.413 4.659 -7.214 1.20 0.39 C ATOM 942 SG CYS A 66 4.614 4.598 -7.461 1.70 0.56 S ATOM 0 H CYS A 66 5.384 6.827 -7.810 1.00 0.38 H new ATOM 0 HA CYS A 66 7.351 5.992 -5.768 1.00 0.24 H new ATOM 0 HB2 CYS A 66 6.894 4.346 -8.141 1.20 0.39 H new ATOM 0 HB3 CYS A 66 6.677 3.924 -6.454 1.20 0.39 H new ATOM 947 N PRO A 67 8.675 7.592 -7.530 0.80 0.82 N ATOM 948 CA PRO A 67 9.815 7.927 -6.691 0.90 0.67 C ATOM 949 C PRO A 67 9.595 7.553 -5.223 0.90 0.84 C ATOM 950 O PRO A 67 8.474 7.481 -4.736 1.30 0.77 O ATOM 951 CB PRO A 67 9.977 9.445 -6.819 0.90 0.15 C ATOM 952 CG PRO A 67 8.895 9.942 -7.791 0.80 0.58 C ATOM 953 CD PRO A 67 8.099 8.716 -8.246 0.80 0.01 C ATOM 0 HA PRO A 67 10.697 7.373 -7.012 0.90 0.67 H new ATOM 0 HB2 PRO A 67 9.870 9.926 -5.847 0.90 0.15 H new ATOM 0 HB3 PRO A 67 10.971 9.695 -7.190 0.90 0.15 H new ATOM 0 HG2 PRO A 67 8.242 10.665 -7.303 0.80 0.58 H new ATOM 0 HG3 PRO A 67 9.347 10.446 -8.645 0.80 0.58 H new ATOM 0 HD2 PRO A 67 7.040 8.828 -8.014 0.80 0.01 H new ATOM 0 HD3 PRO A 67 8.176 8.576 -9.324 0.80 0.01 H new ATOM 961 N GLU A 68 10.745 7.332 -4.554 1.20 0.23 N ATOM 962 CA GLU A 68 11.219 5.980 -4.292 1.20 0.62 C ATOM 963 C GLU A 68 10.067 4.974 -4.263 1.10 0.08 C ATOM 964 O GLU A 68 9.491 4.667 -3.226 1.20 0.80 O ATOM 965 CB GLU A 68 11.973 5.942 -2.960 1.50 0.98 C ATOM 966 CG GLU A 68 12.838 7.185 -2.744 2.10 0.37 C ATOM 967 CD GLU A 68 13.391 7.188 -1.317 2.80 0.88 C ATOM 968 OE1 GLU A 68 13.238 6.181 -0.627 3.40 0.49 O ATOM 969 OE2 GLU A 68 13.970 8.195 -0.913 3.30 0.98 O ATOM 0 H GLU A 68 11.349 8.071 -4.193 1.20 0.23 H new ATOM 0 HA GLU A 68 11.890 5.699 -5.104 1.20 0.62 H new ATOM 0 HB2 GLU A 68 11.257 5.854 -2.143 1.50 0.98 H new ATOM 0 HB3 GLU A 68 12.604 5.054 -2.928 1.50 0.98 H new ATOM 0 HG2 GLU A 68 13.658 7.198 -3.462 2.10 0.37 H new ATOM 0 HG3 GLU A 68 12.248 8.085 -2.917 2.10 0.37 H new ATOM 976 N GLY A 69 9.787 4.492 -5.485 1.20 0.53 N ATOM 977 CA GLY A 69 10.614 3.421 -6.009 1.50 0.14 C ATOM 978 C GLY A 69 10.831 3.598 -7.516 1.20 0.71 C ATOM 979 O GLY A 69 10.773 2.651 -8.291 1.40 0.85 O ATOM 0 H GLY A 69 9.033 4.813 -6.093 1.20 0.53 H new ATOM 0 HA2 GLY A 69 11.576 3.412 -5.496 1.50 0.14 H new ATOM 0 HA3 GLY A 69 10.140 2.459 -5.814 1.50 0.14 H new ATOM 983 N TYR A 70 11.077 4.878 -7.871 0.90 0.40 N ATOM 984 CA TYR A 70 11.841 5.226 -9.066 0.80 0.02 C ATOM 985 C TYR A 70 12.325 3.983 -9.834 0.80 0.39 C ATOM 986 O TYR A 70 12.985 3.106 -9.291 1.10 0.70 O ATOM 987 CB TYR A 70 13.015 6.141 -8.693 0.60 0.59 C ATOM 988 CG TYR A 70 14.147 5.397 -8.044 0.70 0.70 C ATOM 989 CD1 TYR A 70 13.922 4.641 -6.840 1.30 0.26 C ATOM 990 CD2 TYR A 70 15.461 5.424 -8.631 1.50 0.69 C ATOM 991 CE1 TYR A 70 15.003 3.913 -6.227 1.40 0.00 C ATOM 992 CE2 TYR A 70 16.543 4.695 -8.025 1.70 0.36 C ATOM 993 CZ TYR A 70 16.312 3.938 -6.824 1.10 0.63 C ATOM 994 OH TYR A 70 17.345 3.231 -6.245 1.30 0.94 O ATOM 0 H TYR A 70 10.751 5.684 -7.337 0.90 0.40 H new ATOM 0 HA TYR A 70 11.174 5.765 -9.740 0.80 0.02 H new ATOM 0 HB2 TYR A 70 13.381 6.640 -9.591 0.60 0.59 H new ATOM 0 HB3 TYR A 70 12.663 6.920 -8.017 0.60 0.59 H new ATOM 0 HD1 TYR A 70 12.938 4.620 -6.394 1.30 0.26 H new ATOM 0 HD2 TYR A 70 15.636 5.995 -9.531 1.50 0.69 H new ATOM 0 HE1 TYR A 70 14.832 3.350 -5.322 1.40 0.00 H new ATOM 0 HE2 TYR A 70 17.526 4.716 -8.471 1.70 0.36 H new ATOM 0 HH TYR A 70 18.161 3.353 -6.773 1.30 0.94 H new ATOM 1004 N ILE A 71 11.952 3.978 -11.126 0.90 0.11 N ATOM 1005 CA ILE A 71 12.199 5.164 -11.923 1.00 0.57 C ATOM 1006 C ILE A 71 10.940 5.504 -12.725 0.90 0.28 C ATOM 1007 O ILE A 71 10.446 4.709 -13.515 0.90 0.57 O ATOM 1008 CB ILE A 71 13.379 4.915 -12.867 1.20 0.59 C ATOM 1009 CG1 ILE A 71 14.712 5.082 -12.136 1.40 0.18 C ATOM 1010 CG2 ILE A 71 13.307 5.834 -14.087 1.80 0.47 C ATOM 1011 CD1 ILE A 71 15.361 6.436 -12.427 1.80 0.87 C ATOM 0 H ILE A 71 11.501 3.202 -11.610 0.90 0.11 H new ATOM 0 HA ILE A 71 12.444 6.002 -11.270 1.00 0.57 H new ATOM 0 HB ILE A 71 13.315 3.885 -13.217 1.20 0.59 H new ATOM 0 HG12 ILE A 71 14.552 4.980 -11.063 1.40 0.18 H new ATOM 0 HG13 ILE A 71 15.391 4.283 -12.434 1.40 0.18 H new ATOM 0 HG21 ILE A 71 14.156 5.637 -14.741 1.80 0.47 H new ATOM 0 HG22 ILE A 71 12.380 5.647 -14.629 1.80 0.47 H new ATOM 0 HG23 ILE A 71 13.333 6.874 -13.761 1.80 0.47 H new ATOM 0 HD11 ILE A 71 16.305 6.511 -11.887 1.80 0.87 H new ATOM 0 HD12 ILE A 71 15.547 6.528 -13.497 1.80 0.87 H new ATOM 0 HD13 ILE A 71 14.694 7.236 -12.104 1.80 0.87 H new ATOM 1023 N LEU A 72 10.460 6.736 -12.470 0.80 0.65 N ATOM 1024 CA LEU A 72 9.694 7.424 -13.498 0.80 0.26 C ATOM 1025 C LEU A 72 10.250 7.120 -14.893 0.80 0.77 C ATOM 1026 O LEU A 72 11.410 7.366 -15.202 0.90 0.79 O ATOM 1027 CB LEU A 72 9.725 8.935 -13.251 0.80 0.93 C ATOM 1028 CG LEU A 72 8.650 9.472 -12.309 0.70 0.12 C ATOM 1029 CD1 LEU A 72 7.799 10.530 -13.009 0.60 0.69 C ATOM 1030 CD2 LEU A 72 7.773 8.355 -11.771 0.70 0.97 C ATOM 0 H LEU A 72 10.587 7.248 -11.597 0.80 0.65 H new ATOM 0 HA LEU A 72 8.665 7.067 -13.450 0.80 0.26 H new ATOM 0 HB2 LEU A 72 10.702 9.199 -12.846 0.80 0.93 H new ATOM 0 HB3 LEU A 72 9.629 9.444 -14.210 0.80 0.93 H new ATOM 0 HG LEU A 72 9.156 9.936 -11.462 0.70 0.12 H new ATOM 0 HD11 LEU A 72 7.039 10.900 -12.321 0.60 0.69 H new ATOM 0 HD12 LEU A 72 8.435 11.357 -13.326 0.60 0.69 H new ATOM 0 HD13 LEU A 72 7.315 10.089 -13.881 0.60 0.69 H new ATOM 0 HD21 LEU A 72 7.019 8.773 -11.104 0.70 0.97 H new ATOM 0 HD22 LEU A 72 7.282 7.847 -12.601 0.70 0.97 H new ATOM 0 HD23 LEU A 72 8.388 7.642 -11.222 0.70 0.97 H new ATOM 1042 N ASP A 73 9.328 6.571 -15.703 0.90 0.14 N ATOM 1043 CA ASP A 73 8.204 7.400 -16.092 1.00 0.97 C ATOM 1044 C ASP A 73 7.135 6.566 -16.821 1.20 0.77 C ATOM 1045 O ASP A 73 6.452 5.720 -16.260 1.70 0.24 O ATOM 1046 CB ASP A 73 8.722 8.612 -16.881 1.50 0.54 C ATOM 1047 CG ASP A 73 9.738 8.165 -17.933 2.00 0.77 C ATOM 1048 OD1 ASP A 73 9.653 7.024 -18.382 2.80 0.77 O ATOM 1049 OD2 ASP A 73 10.603 8.965 -18.290 2.30 0.63 O ATOM 0 H ASP A 73 9.342 5.621 -16.074 0.90 0.14 H new ATOM 0 HA ASP A 73 7.694 7.796 -15.214 1.00 0.97 H new ATOM 0 HB2 ASP A 73 7.889 9.123 -17.364 1.50 0.54 H new ATOM 0 HB3 ASP A 73 9.184 9.327 -16.200 1.50 0.54 H new ATOM 1054 N ASP A 74 7.053 6.896 -18.107 1.30 0.98 N ATOM 1055 CA ASP A 74 5.792 6.805 -18.822 1.80 0.55 C ATOM 1056 C ASP A 74 5.138 5.448 -18.598 1.40 0.07 C ATOM 1057 O ASP A 74 5.473 4.443 -19.213 1.80 0.78 O ATOM 1058 CB ASP A 74 6.021 7.047 -20.314 2.60 0.89 C ATOM 1059 CG ASP A 74 6.805 5.874 -20.908 3.20 0.45 C ATOM 1060 OD1 ASP A 74 7.664 5.331 -20.215 3.70 0.90 O ATOM 1061 OD2 ASP A 74 6.548 5.518 -22.057 3.60 0.18 O ATOM 0 H ASP A 74 7.839 7.225 -18.667 1.30 0.98 H new ATOM 0 HA ASP A 74 5.119 7.571 -18.437 1.80 0.55 H new ATOM 0 HB2 ASP A 74 5.065 7.156 -20.826 2.60 0.89 H new ATOM 0 HB3 ASP A 74 6.570 7.977 -20.462 2.60 0.89 H new ATOM 1066 N GLY A 75 4.175 5.514 -17.665 1.00 0.84 N ATOM 1067 CA GLY A 75 3.104 6.495 -17.836 1.10 0.93 C ATOM 1068 C GLY A 75 3.081 7.623 -16.781 1.10 0.24 C ATOM 1069 O GLY A 75 2.387 8.624 -16.913 1.40 0.38 O ATOM 0 H GLY A 75 4.117 4.932 -16.829 1.00 0.84 H new ATOM 0 HA2 GLY A 75 3.197 6.944 -18.825 1.10 0.93 H new ATOM 0 HA3 GLY A 75 2.147 5.974 -17.811 1.10 0.93 H new ATOM 1073 N PHE A 76 3.892 7.377 -15.747 0.90 0.60 N ATOM 1074 CA PHE A 76 3.797 8.009 -14.436 0.90 0.04 C ATOM 1075 C PHE A 76 4.418 7.116 -13.333 0.80 0.34 C ATOM 1076 O PHE A 76 4.078 7.230 -12.162 0.80 0.53 O ATOM 1077 CB PHE A 76 2.336 8.300 -14.072 1.00 0.82 C ATOM 1078 CG PHE A 76 2.166 9.698 -13.555 1.20 0.48 C ATOM 1079 CD1 PHE A 76 2.880 10.129 -12.380 1.80 0.77 C ATOM 1080 CD2 PHE A 76 1.290 10.620 -14.230 2.00 0.32 C ATOM 1081 CE1 PHE A 76 2.723 11.472 -11.886 2.50 0.62 C ATOM 1082 CE2 PHE A 76 1.131 11.964 -13.739 2.70 0.42 C ATOM 1083 CZ PHE A 76 1.848 12.388 -12.566 2.80 0.26 C ATOM 0 H PHE A 76 4.659 6.707 -15.807 0.90 0.60 H new ATOM 0 HA PHE A 76 4.353 8.945 -14.494 0.90 0.04 H new ATOM 0 HB2 PHE A 76 1.706 8.156 -14.950 1.00 0.82 H new ATOM 0 HB3 PHE A 76 1.999 7.589 -13.318 1.00 0.82 H new ATOM 0 HD1 PHE A 76 3.536 9.441 -11.867 1.80 0.77 H new ATOM 0 HD2 PHE A 76 0.749 10.302 -15.109 2.00 0.32 H new ATOM 0 HE1 PHE A 76 3.262 11.791 -11.006 2.50 0.62 H new ATOM 0 HE2 PHE A 76 0.475 12.653 -14.250 2.70 0.42 H new ATOM 0 HZ PHE A 76 1.729 13.396 -12.196 2.80 0.26 H new ATOM 1093 N ILE A 77 5.339 6.231 -13.773 0.80 0.08 N ATOM 1094 CA ILE A 77 5.146 4.827 -13.457 0.80 0.07 C ATOM 1095 C ILE A 77 5.037 4.622 -11.946 0.70 0.03 C ATOM 1096 O ILE A 77 5.650 5.313 -11.142 0.80 0.75 O ATOM 1097 CB ILE A 77 6.259 4.000 -14.113 0.90 0.43 C ATOM 1098 CG1 ILE A 77 6.358 2.571 -13.581 1.10 0.10 C ATOM 1099 CG2 ILE A 77 7.597 4.710 -13.991 0.90 0.48 C ATOM 1100 CD1 ILE A 77 7.775 2.013 -13.729 1.20 0.24 C ATOM 0 H ILE A 77 6.172 6.458 -14.316 0.80 0.08 H new ATOM 0 HA ILE A 77 4.201 4.474 -13.869 0.80 0.07 H new ATOM 0 HB ILE A 77 5.989 3.913 -15.165 0.90 0.43 H new ATOM 0 HG12 ILE A 77 6.066 2.552 -12.531 1.10 0.10 H new ATOM 0 HG13 ILE A 77 5.657 1.933 -14.118 1.10 0.10 H new ATOM 0 HG21 ILE A 77 8.373 4.107 -14.462 0.90 0.48 H new ATOM 0 HG22 ILE A 77 7.541 5.680 -14.485 0.90 0.48 H new ATOM 0 HG23 ILE A 77 7.838 4.853 -12.938 0.90 0.48 H new ATOM 0 HD11 ILE A 77 7.808 0.995 -13.340 1.20 0.24 H new ATOM 0 HD12 ILE A 77 8.056 2.008 -14.782 1.20 0.24 H new ATOM 0 HD13 ILE A 77 8.472 2.637 -13.170 1.20 0.24 H new ATOM 1112 N CYS A 78 4.203 3.613 -11.637 0.50 0.53 N ATOM 1113 CA CYS A 78 3.577 3.606 -10.326 0.50 0.70 C ATOM 1114 C CYS A 78 2.411 2.600 -10.203 0.70 0.87 C ATOM 1115 O CYS A 78 1.835 2.451 -9.132 1.70 0.17 O ATOM 1116 CB CYS A 78 3.088 5.016 -10.005 0.40 0.83 C ATOM 1117 SG CYS A 78 4.271 5.918 -8.980 1.00 0.95 S ATOM 0 H CYS A 78 3.962 2.834 -12.250 0.50 0.53 H new ATOM 0 HA CYS A 78 4.331 3.281 -9.609 0.50 0.70 H new ATOM 0 HB2 CYS A 78 2.920 5.563 -10.933 0.40 0.83 H new ATOM 0 HB3 CYS A 78 2.129 4.960 -9.490 0.40 0.83 H new