USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 280 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 515 CYS SG : rot 150:sc= 0.611 USER MOD Set 1.2: A 518 CYS SG : rot -55:sc= 0.0105 USER MOD Set 1.3: A 523 TYR OH : rot 42:sc= 1.23 USER MOD Set 1.4: A 529 GLN : amide:sc= -2.55! C(o=-0.63!,f=-4.2!) USER MOD Set 1.5: A 536 HIS : no HD1:sc= -0.305 K(o=-0.63,f=-3.2) USER MOD Set 1.6: A 540 CYS SG : rot 66:sc= 0.376 USER MOD Set 2.1: A 504 CYS SG : rot -140:sc= 0.126 USER MOD Set 2.2: A 506 ASN : amide:sc= 1.3 K(o=5.3,f=3.2) USER MOD Set 2.3: A 507 CYS SG : rot 180:sc= 1.98 USER MOD Set 2.4: A 524 CYS SG : rot -37:sc= 1.04 USER MOD Set 2.5: A 525 SER OG : rot 77:sc= 0.47 USER MOD Set 2.6: A 528 CYS SG : rot -127:sc= 0.342 USER MOD Single : A 502 GLN : amide:sc= 0 X(o=0,f=-0.081) USER MOD Single : A 503 SER OG : rot 38:sc= 0.00541 USER MOD Single : A 512 MET CE :methyl 169:sc= -0.31 (180deg=-0.73) USER MOD Single : A 513 SER OG : rot 180:sc=-0.000739 USER MOD Single : A 516 THR OG1 : rot 180:sc= 0 USER MOD Single : A 519 HIS : no HE2:sc= 1.23 K(o=1.2,f=-4.5!) USER MOD Single : A 520 LYS NZ :NH3+ -164:sc= -0.0384 (180deg=-0.343) USER MOD Single : A 522 ASN : amide:sc= 0.155 K(o=0.16,f=-0.57) USER MOD Single : A 526 THR OG1 : rot 180:sc= 0 USER MOD Single : A 531 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 534 LYS NZ :NH3+ 169:sc= -0.0309 (180deg=-0.232) USER MOD Single : A 537 GLN :FLIP amide:sc= -0.0528 F(o=-1.3!,f=-0.053) USER MOD Single : A 538 HIS : no HD1:sc= -3.02! C(o=-3!,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 52 N GLN A 502 -10.245 4.895 -1.007 1.00 0.00 N ATOM 53 CA GLN A 502 -8.987 4.414 -1.532 1.00 0.00 C ATOM 54 C GLN A 502 -9.167 3.064 -2.209 1.00 0.00 C ATOM 55 O GLN A 502 -10.168 2.384 -1.990 1.00 0.00 O ATOM 56 CB GLN A 502 -7.980 4.313 -0.384 1.00 0.00 C ATOM 57 CG GLN A 502 -8.561 3.734 0.897 1.00 0.00 C ATOM 58 CD GLN A 502 -7.638 3.922 2.082 1.00 0.00 C ATOM 59 OE1 GLN A 502 -6.800 3.069 2.375 1.00 0.00 O ATOM 60 NE2 GLN A 502 -7.781 5.049 2.765 1.00 0.00 N ATOM 0 HA GLN A 502 -8.616 5.112 -2.283 1.00 0.00 H new ATOM 0 HB2 GLN A 502 -7.141 3.694 -0.703 1.00 0.00 H new ATOM 0 HB3 GLN A 502 -7.582 5.306 -0.174 1.00 0.00 H new ATOM 0 HG2 GLN A 502 -9.519 4.210 1.106 1.00 0.00 H new ATOM 0 HG3 GLN A 502 -8.757 2.671 0.757 1.00 0.00 H new ATOM 0 HE21 GLN A 502 -8.489 5.728 2.486 1.00 0.00 H new ATOM 0 HE22 GLN A 502 -7.183 5.237 3.569 1.00 0.00 H new ATOM 69 N SER A 503 -8.208 2.681 -3.032 1.00 0.00 N ATOM 70 CA SER A 503 -8.244 1.389 -3.694 1.00 0.00 C ATOM 71 C SER A 503 -6.927 0.649 -3.480 1.00 0.00 C ATOM 72 O SER A 503 -5.854 1.198 -3.716 1.00 0.00 O ATOM 73 CB SER A 503 -8.536 1.578 -5.184 1.00 0.00 C ATOM 74 OG SER A 503 -7.749 2.623 -5.732 1.00 0.00 O ATOM 0 H SER A 503 -7.391 3.249 -3.259 1.00 0.00 H new ATOM 0 HA SER A 503 -9.042 0.785 -3.262 1.00 0.00 H new ATOM 0 HB2 SER A 503 -8.334 0.649 -5.718 1.00 0.00 H new ATOM 0 HB3 SER A 503 -9.593 1.803 -5.324 1.00 0.00 H new ATOM 0 HG SER A 503 -6.855 2.604 -5.331 1.00 0.00 H new ATOM 80 N CYS A 504 -7.018 -0.594 -3.025 1.00 0.00 N ATOM 81 CA CYS A 504 -5.839 -1.383 -2.723 1.00 0.00 C ATOM 82 C CYS A 504 -5.004 -1.554 -3.974 1.00 0.00 C ATOM 83 O CYS A 504 -5.487 -2.055 -4.991 1.00 0.00 O ATOM 84 CB CYS A 504 -6.228 -2.756 -2.166 1.00 0.00 C ATOM 85 SG CYS A 504 -4.810 -3.778 -1.636 1.00 0.00 S ATOM 0 H CYS A 504 -7.901 -1.076 -2.858 1.00 0.00 H new ATOM 0 HA CYS A 504 -5.257 -0.858 -1.965 1.00 0.00 H new ATOM 0 HB2 CYS A 504 -6.897 -2.615 -1.317 1.00 0.00 H new ATOM 0 HB3 CYS A 504 -6.788 -3.299 -2.927 1.00 0.00 H new ATOM 0 HG CYS A 504 -5.018 -5.016 -1.972 1.00 0.00 H new ATOM 90 N VAL A 505 -3.754 -1.133 -3.886 1.00 0.00 N ATOM 91 CA VAL A 505 -2.838 -1.202 -5.010 1.00 0.00 C ATOM 92 C VAL A 505 -2.594 -2.653 -5.428 1.00 0.00 C ATOM 93 O VAL A 505 -2.084 -2.921 -6.514 1.00 0.00 O ATOM 94 CB VAL A 505 -1.499 -0.504 -4.669 1.00 0.00 C ATOM 95 CG1 VAL A 505 -0.694 -1.315 -3.665 1.00 0.00 C ATOM 96 CG2 VAL A 505 -0.689 -0.222 -5.923 1.00 0.00 C ATOM 0 H VAL A 505 -3.348 -0.736 -3.039 1.00 0.00 H new ATOM 0 HA VAL A 505 -3.296 -0.678 -5.849 1.00 0.00 H new ATOM 0 HB VAL A 505 -1.736 0.454 -4.206 1.00 0.00 H new ATOM 0 HG11 VAL A 505 0.241 -0.799 -3.446 1.00 0.00 H new ATOM 0 HG12 VAL A 505 -1.269 -1.430 -2.746 1.00 0.00 H new ATOM 0 HG13 VAL A 505 -0.476 -2.298 -4.082 1.00 0.00 H new ATOM 0 HG21 VAL A 505 0.245 0.268 -5.650 1.00 0.00 H new ATOM 0 HG22 VAL A 505 -0.471 -1.160 -6.434 1.00 0.00 H new ATOM 0 HG23 VAL A 505 -1.260 0.428 -6.586 1.00 0.00 H new ATOM 106 N ASN A 506 -2.973 -3.589 -4.563 1.00 0.00 N ATOM 107 CA ASN A 506 -2.812 -5.001 -4.858 1.00 0.00 C ATOM 108 C ASN A 506 -4.126 -5.616 -5.337 1.00 0.00 C ATOM 109 O ASN A 506 -4.129 -6.493 -6.203 1.00 0.00 O ATOM 110 CB ASN A 506 -2.308 -5.740 -3.612 1.00 0.00 C ATOM 111 CG ASN A 506 -1.995 -7.200 -3.876 1.00 0.00 C ATOM 112 OD1 ASN A 506 -0.880 -7.545 -4.263 1.00 0.00 O ATOM 113 ND2 ASN A 506 -2.969 -8.070 -3.655 1.00 0.00 N ATOM 0 H ASN A 506 -3.393 -3.391 -3.655 1.00 0.00 H new ATOM 0 HA ASN A 506 -2.079 -5.102 -5.659 1.00 0.00 H new ATOM 0 HB2 ASN A 506 -1.412 -5.244 -3.239 1.00 0.00 H new ATOM 0 HB3 ASN A 506 -3.060 -5.672 -2.826 1.00 0.00 H new ATOM 0 HD21 ASN A 506 -2.807 -9.066 -3.806 1.00 0.00 H new ATOM 0 HD22 ASN A 506 -3.881 -7.744 -3.334 1.00 0.00 H new ATOM 120 N CYS A 507 -5.243 -5.140 -4.797 1.00 0.00 N ATOM 121 CA CYS A 507 -6.533 -5.753 -5.087 1.00 0.00 C ATOM 122 C CYS A 507 -7.521 -4.756 -5.695 1.00 0.00 C ATOM 123 O CYS A 507 -7.660 -4.681 -6.917 1.00 0.00 O ATOM 124 CB CYS A 507 -7.121 -6.359 -3.815 1.00 0.00 C ATOM 125 SG CYS A 507 -5.888 -7.176 -2.750 1.00 0.00 S ATOM 0 H CYS A 507 -5.282 -4.341 -4.164 1.00 0.00 H new ATOM 0 HA CYS A 507 -6.364 -6.538 -5.824 1.00 0.00 H new ATOM 0 HB2 CYS A 507 -7.616 -5.573 -3.245 1.00 0.00 H new ATOM 0 HB3 CYS A 507 -7.887 -7.084 -4.090 1.00 0.00 H new ATOM 0 HG CYS A 507 -6.476 -7.658 -1.696 1.00 0.00 H new ATOM 130 N GLY A 508 -8.202 -3.988 -4.851 1.00 0.00 N ATOM 131 CA GLY A 508 -9.230 -3.097 -5.355 1.00 0.00 C ATOM 132 C GLY A 508 -9.743 -2.107 -4.326 1.00 0.00 C ATOM 133 O GLY A 508 -9.192 -1.997 -3.235 1.00 0.00 O ATOM 0 H GLY A 508 -8.063 -3.966 -3.841 1.00 0.00 H new ATOM 0 HA2 GLY A 508 -8.834 -2.547 -6.208 1.00 0.00 H new ATOM 0 HA3 GLY A 508 -10.066 -3.693 -5.720 1.00 0.00 H new ATOM 137 N ARG A 509 -10.823 -1.407 -4.687 1.00 0.00 N ATOM 138 CA ARG A 509 -11.435 -0.337 -3.871 1.00 0.00 C ATOM 139 C ARG A 509 -11.779 -0.754 -2.431 1.00 0.00 C ATOM 140 O ARG A 509 -12.191 0.078 -1.626 1.00 0.00 O ATOM 141 CB ARG A 509 -12.689 0.188 -4.589 1.00 0.00 C ATOM 142 CG ARG A 509 -13.673 -0.901 -5.001 1.00 0.00 C ATOM 143 CD ARG A 509 -14.509 -1.387 -3.828 1.00 0.00 C ATOM 144 NE ARG A 509 -15.128 -2.682 -4.087 1.00 0.00 N ATOM 145 CZ ARG A 509 -15.650 -3.455 -3.135 1.00 0.00 C ATOM 146 NH1 ARG A 509 -15.697 -3.026 -1.881 1.00 0.00 N ATOM 147 NH2 ARG A 509 -16.134 -4.650 -3.436 1.00 0.00 N ATOM 0 H ARG A 509 -11.310 -1.566 -5.569 1.00 0.00 H new ATOM 0 HA ARG A 509 -10.685 0.447 -3.772 1.00 0.00 H new ATOM 0 HB2 ARG A 509 -13.199 0.895 -3.935 1.00 0.00 H new ATOM 0 HB3 ARG A 509 -12.382 0.740 -5.477 1.00 0.00 H new ATOM 0 HG2 ARG A 509 -14.331 -0.519 -5.781 1.00 0.00 H new ATOM 0 HG3 ARG A 509 -13.126 -1.741 -5.429 1.00 0.00 H new ATOM 0 HD2 ARG A 509 -13.879 -1.459 -2.941 1.00 0.00 H new ATOM 0 HD3 ARG A 509 -15.285 -0.653 -3.609 1.00 0.00 H new ATOM 0 HE ARG A 509 -15.163 -3.015 -5.051 1.00 0.00 H new ATOM 0 HH11 ARG A 509 -15.333 -2.103 -1.644 1.00 0.00 H new ATOM 0 HH12 ARG A 509 -16.097 -3.619 -1.154 1.00 0.00 H new ATOM 0 HH21 ARG A 509 -16.108 -4.983 -4.400 1.00 0.00 H new ATOM 0 HH22 ARG A 509 -16.532 -5.238 -2.704 1.00 0.00 H new ATOM 161 N GLU A 510 -11.646 -2.039 -2.128 1.00 0.00 N ATOM 162 CA GLU A 510 -11.873 -2.557 -0.776 1.00 0.00 C ATOM 163 C GLU A 510 -10.872 -1.966 0.235 1.00 0.00 C ATOM 164 O GLU A 510 -10.939 -2.256 1.431 1.00 0.00 O ATOM 165 CB GLU A 510 -11.775 -4.086 -0.781 1.00 0.00 C ATOM 166 CG GLU A 510 -12.256 -4.741 0.506 1.00 0.00 C ATOM 167 CD GLU A 510 -13.758 -4.665 0.680 1.00 0.00 C ATOM 168 OE1 GLU A 510 -14.277 -3.595 1.067 1.00 0.00 O ATOM 169 OE2 GLU A 510 -14.432 -5.688 0.433 1.00 0.00 O ATOM 0 H GLU A 510 -11.379 -2.753 -2.806 1.00 0.00 H new ATOM 0 HA GLU A 510 -12.874 -2.256 -0.465 1.00 0.00 H new ATOM 0 HB2 GLU A 510 -12.360 -4.475 -1.615 1.00 0.00 H new ATOM 0 HB3 GLU A 510 -10.738 -4.373 -0.957 1.00 0.00 H new ATOM 0 HG2 GLU A 510 -11.947 -5.786 0.513 1.00 0.00 H new ATOM 0 HG3 GLU A 510 -11.772 -4.259 1.356 1.00 0.00 H new ATOM 176 N ALA A 511 -9.944 -1.151 -0.263 1.00 0.00 N ATOM 177 CA ALA A 511 -8.893 -0.552 0.555 1.00 0.00 C ATOM 178 C ALA A 511 -9.430 0.133 1.808 1.00 0.00 C ATOM 179 O ALA A 511 -10.572 0.601 1.849 1.00 0.00 O ATOM 180 CB ALA A 511 -8.093 0.437 -0.263 1.00 0.00 C ATOM 0 H ALA A 511 -9.900 -0.887 -1.247 1.00 0.00 H new ATOM 0 HA ALA A 511 -8.252 -1.370 0.885 1.00 0.00 H new ATOM 0 HB1 ALA A 511 -7.313 0.876 0.359 1.00 0.00 H new ATOM 0 HB2 ALA A 511 -7.637 -0.076 -1.110 1.00 0.00 H new ATOM 0 HB3 ALA A 511 -8.752 1.224 -0.628 1.00 0.00 H new ATOM 186 N MET A 512 -8.566 0.212 2.810 1.00 0.00 N ATOM 187 CA MET A 512 -8.940 0.713 4.126 1.00 0.00 C ATOM 188 C MET A 512 -7.714 1.034 4.989 1.00 0.00 C ATOM 189 O MET A 512 -7.816 1.794 5.947 1.00 0.00 O ATOM 190 CB MET A 512 -9.822 -0.311 4.848 1.00 0.00 C ATOM 191 CG MET A 512 -9.137 -1.639 5.124 1.00 0.00 C ATOM 192 SD MET A 512 -10.231 -2.823 5.935 1.00 0.00 S ATOM 193 CE MET A 512 -11.455 -3.081 4.651 1.00 0.00 C ATOM 0 H MET A 512 -7.588 -0.068 2.735 1.00 0.00 H new ATOM 0 HA MET A 512 -9.495 1.639 3.975 1.00 0.00 H new ATOM 0 HB2 MET A 512 -10.156 0.116 5.794 1.00 0.00 H new ATOM 0 HB3 MET A 512 -10.714 -0.493 4.248 1.00 0.00 H new ATOM 0 HG2 MET A 512 -8.780 -2.062 4.185 1.00 0.00 H new ATOM 0 HG3 MET A 512 -8.261 -1.470 5.751 1.00 0.00 H new ATOM 0 HE1 MET A 512 -12.088 -3.927 4.917 1.00 0.00 H new ATOM 0 HE2 MET A 512 -12.069 -2.186 4.549 1.00 0.00 H new ATOM 0 HE3 MET A 512 -10.953 -3.287 3.706 1.00 0.00 H new ATOM 203 N SER A 513 -6.558 0.458 4.668 1.00 0.00 N ATOM 204 CA SER A 513 -5.363 0.689 5.471 1.00 0.00 C ATOM 205 C SER A 513 -4.225 1.227 4.609 1.00 0.00 C ATOM 206 O SER A 513 -4.187 1.000 3.400 1.00 0.00 O ATOM 207 CB SER A 513 -4.945 -0.595 6.190 1.00 0.00 C ATOM 208 OG SER A 513 -6.025 -1.114 6.944 1.00 0.00 O ATOM 0 H SER A 513 -6.425 -0.163 3.870 1.00 0.00 H new ATOM 0 HA SER A 513 -5.596 1.442 6.224 1.00 0.00 H new ATOM 0 HB2 SER A 513 -4.613 -1.335 5.462 1.00 0.00 H new ATOM 0 HB3 SER A 513 -4.099 -0.392 6.847 1.00 0.00 H new ATOM 0 HG SER A 513 -5.743 -1.936 7.397 1.00 0.00 H new ATOM 214 N GLU A 514 -3.307 1.949 5.238 1.00 0.00 N ATOM 215 CA GLU A 514 -2.178 2.549 4.539 1.00 0.00 C ATOM 216 C GLU A 514 -0.860 1.939 5.015 1.00 0.00 C ATOM 217 O GLU A 514 -0.771 1.424 6.133 1.00 0.00 O ATOM 218 CB GLU A 514 -2.188 4.067 4.759 1.00 0.00 C ATOM 219 CG GLU A 514 -2.119 4.488 6.216 1.00 0.00 C ATOM 220 CD GLU A 514 -2.706 5.868 6.444 1.00 0.00 C ATOM 221 OE1 GLU A 514 -1.980 6.875 6.283 1.00 0.00 O ATOM 222 OE2 GLU A 514 -3.909 5.949 6.774 1.00 0.00 O ATOM 0 H GLU A 514 -3.323 2.135 6.241 1.00 0.00 H new ATOM 0 HA GLU A 514 -2.271 2.345 3.472 1.00 0.00 H new ATOM 0 HB2 GLU A 514 -1.344 4.505 4.226 1.00 0.00 H new ATOM 0 HB3 GLU A 514 -3.094 4.481 4.316 1.00 0.00 H new ATOM 0 HG2 GLU A 514 -2.655 3.762 6.828 1.00 0.00 H new ATOM 0 HG3 GLU A 514 -1.080 4.478 6.546 1.00 0.00 H new ATOM 229 N CYS A 515 0.148 1.989 4.157 1.00 0.00 N ATOM 230 CA CYS A 515 1.479 1.506 4.489 1.00 0.00 C ATOM 231 C CYS A 515 2.176 2.470 5.422 1.00 0.00 C ATOM 232 O CYS A 515 2.266 3.656 5.146 1.00 0.00 O ATOM 233 CB CYS A 515 2.315 1.316 3.216 1.00 0.00 C ATOM 234 SG CYS A 515 4.118 1.544 3.435 1.00 0.00 S ATOM 0 H CYS A 515 0.066 2.365 3.212 1.00 0.00 H new ATOM 0 HA CYS A 515 1.376 0.544 4.990 1.00 0.00 H new ATOM 0 HB2 CYS A 515 2.135 0.314 2.827 1.00 0.00 H new ATOM 0 HB3 CYS A 515 1.964 2.019 2.460 1.00 0.00 H new ATOM 0 HG CYS A 515 4.756 0.795 2.586 1.00 0.00 H new ATOM 239 N THR A 516 2.645 1.954 6.553 1.00 0.00 N ATOM 240 CA THR A 516 3.480 2.718 7.446 1.00 0.00 C ATOM 241 C THR A 516 4.889 2.784 6.873 1.00 0.00 C ATOM 242 O THR A 516 5.532 1.758 6.651 1.00 0.00 O ATOM 243 CB THR A 516 3.498 2.090 8.850 1.00 0.00 C ATOM 244 OG1 THR A 516 2.149 1.824 9.262 1.00 0.00 O ATOM 245 CG2 THR A 516 4.164 3.018 9.856 1.00 0.00 C ATOM 0 H THR A 516 2.454 1.002 6.866 1.00 0.00 H new ATOM 0 HA THR A 516 3.077 3.726 7.540 1.00 0.00 H new ATOM 0 HB THR A 516 4.070 1.163 8.811 1.00 0.00 H new ATOM 0 HG1 THR A 516 2.153 1.422 10.156 1.00 0.00 H new ATOM 0 HG21 THR A 516 4.163 2.549 10.840 1.00 0.00 H new ATOM 0 HG22 THR A 516 5.191 3.212 9.548 1.00 0.00 H new ATOM 0 HG23 THR A 516 3.615 3.959 9.902 1.00 0.00 H new ATOM 253 N GLY A 517 5.351 3.995 6.640 1.00 0.00 N ATOM 254 CA GLY A 517 6.585 4.202 5.911 1.00 0.00 C ATOM 255 C GLY A 517 6.401 5.284 4.880 1.00 0.00 C ATOM 256 O GLY A 517 7.332 6.024 4.557 1.00 0.00 O ATOM 0 H GLY A 517 4.890 4.852 6.945 1.00 0.00 H new ATOM 0 HA2 GLY A 517 7.382 4.478 6.601 1.00 0.00 H new ATOM 0 HA3 GLY A 517 6.890 3.275 5.426 1.00 0.00 H new ATOM 260 N CYS A 518 5.186 5.358 4.364 1.00 0.00 N ATOM 261 CA CYS A 518 4.761 6.450 3.514 1.00 0.00 C ATOM 262 C CYS A 518 3.294 6.720 3.806 1.00 0.00 C ATOM 263 O CYS A 518 2.705 6.075 4.659 1.00 0.00 O ATOM 264 CB CYS A 518 4.954 6.102 2.032 1.00 0.00 C ATOM 265 SG CYS A 518 3.881 4.749 1.440 1.00 0.00 S ATOM 0 H CYS A 518 4.464 4.656 4.526 1.00 0.00 H new ATOM 0 HA CYS A 518 5.362 7.335 3.720 1.00 0.00 H new ATOM 0 HB2 CYS A 518 4.763 6.992 1.433 1.00 0.00 H new ATOM 0 HB3 CYS A 518 5.995 5.825 1.867 1.00 0.00 H new ATOM 0 HG CYS A 518 4.045 3.703 2.195 1.00 0.00 H new ATOM 270 N HIS A 519 2.723 7.717 3.178 1.00 0.00 N ATOM 271 CA HIS A 519 1.277 7.832 3.144 1.00 0.00 C ATOM 272 C HIS A 519 0.841 8.033 1.711 1.00 0.00 C ATOM 273 O HIS A 519 -0.172 8.671 1.433 1.00 0.00 O ATOM 274 CB HIS A 519 0.778 8.973 4.031 1.00 0.00 C ATOM 275 CG HIS A 519 1.122 8.794 5.475 1.00 0.00 C ATOM 276 ND1 HIS A 519 0.236 8.320 6.417 1.00 0.00 N ATOM 277 CD2 HIS A 519 2.276 9.038 6.133 1.00 0.00 C ATOM 278 CE1 HIS A 519 0.828 8.287 7.594 1.00 0.00 C ATOM 279 NE2 HIS A 519 2.069 8.718 7.453 1.00 0.00 N ATOM 0 H HIS A 519 3.226 8.456 2.687 1.00 0.00 H new ATOM 0 HA HIS A 519 0.840 6.915 3.539 1.00 0.00 H new ATOM 0 HB2 HIS A 519 1.204 9.912 3.677 1.00 0.00 H new ATOM 0 HB3 HIS A 519 -0.304 9.056 3.930 1.00 0.00 H new ATOM 0 HD1 HIS A 519 -0.727 8.039 6.233 1.00 0.00 H new ATOM 0 HD2 HIS A 519 3.192 9.415 5.702 1.00 0.00 H new ATOM 0 HE1 HIS A 519 0.375 7.962 8.519 1.00 0.00 H new ATOM 288 N LYS A 520 1.638 7.494 0.799 1.00 0.00 N ATOM 289 CA LYS A 520 1.419 7.668 -0.616 1.00 0.00 C ATOM 290 C LYS A 520 0.534 6.565 -1.197 1.00 0.00 C ATOM 291 O LYS A 520 -0.203 6.804 -2.158 1.00 0.00 O ATOM 292 CB LYS A 520 2.785 7.713 -1.315 1.00 0.00 C ATOM 293 CG LYS A 520 2.838 6.993 -2.653 1.00 0.00 C ATOM 294 CD LYS A 520 4.229 7.038 -3.270 1.00 0.00 C ATOM 295 CE LYS A 520 4.607 8.447 -3.701 1.00 0.00 C ATOM 296 NZ LYS A 520 3.687 8.981 -4.738 1.00 0.00 N ATOM 0 H LYS A 520 2.453 6.925 1.027 1.00 0.00 H new ATOM 0 HA LYS A 520 0.886 8.604 -0.784 1.00 0.00 H new ATOM 0 HB2 LYS A 520 3.066 8.755 -1.467 1.00 0.00 H new ATOM 0 HB3 LYS A 520 3.532 7.275 -0.652 1.00 0.00 H new ATOM 0 HG2 LYS A 520 2.535 5.955 -2.518 1.00 0.00 H new ATOM 0 HG3 LYS A 520 2.123 7.448 -3.338 1.00 0.00 H new ATOM 0 HD2 LYS A 520 4.959 6.670 -2.549 1.00 0.00 H new ATOM 0 HD3 LYS A 520 4.267 6.371 -4.131 1.00 0.00 H new ATOM 0 HE2 LYS A 520 4.596 9.106 -2.833 1.00 0.00 H new ATOM 0 HE3 LYS A 520 5.626 8.446 -4.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 520 4.121 9.808 -5.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 520 3.506 8.247 -5.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 520 2.789 9.262 -4.294 1.00 0.00 H new ATOM 310 N VAL A 521 0.582 5.362 -0.626 1.00 0.00 N ATOM 311 CA VAL A 521 -0.163 4.234 -1.181 1.00 0.00 C ATOM 312 C VAL A 521 -1.190 3.701 -0.189 1.00 0.00 C ATOM 313 O VAL A 521 -1.093 3.933 1.017 1.00 0.00 O ATOM 314 CB VAL A 521 0.758 3.066 -1.596 1.00 0.00 C ATOM 315 CG1 VAL A 521 1.741 3.499 -2.669 1.00 0.00 C ATOM 316 CG2 VAL A 521 1.495 2.509 -0.388 1.00 0.00 C ATOM 0 H VAL A 521 1.123 5.145 0.211 1.00 0.00 H new ATOM 0 HA VAL A 521 -0.666 4.622 -2.067 1.00 0.00 H new ATOM 0 HB VAL A 521 0.132 2.277 -2.012 1.00 0.00 H new ATOM 0 HG11 VAL A 521 2.377 2.656 -2.942 1.00 0.00 H new ATOM 0 HG12 VAL A 521 1.194 3.840 -3.548 1.00 0.00 H new ATOM 0 HG13 VAL A 521 2.360 4.312 -2.289 1.00 0.00 H new ATOM 0 HG21 VAL A 521 2.139 1.687 -0.702 1.00 0.00 H new ATOM 0 HG22 VAL A 521 2.103 3.294 0.062 1.00 0.00 H new ATOM 0 HG23 VAL A 521 0.773 2.146 0.343 1.00 0.00 H new ATOM 326 N ASN A 522 -2.170 2.980 -0.714 1.00 0.00 N ATOM 327 CA ASN A 522 -3.242 2.433 0.103 1.00 0.00 C ATOM 328 C ASN A 522 -3.479 0.960 -0.210 1.00 0.00 C ATOM 329 O ASN A 522 -3.384 0.526 -1.361 1.00 0.00 O ATOM 330 CB ASN A 522 -4.537 3.229 -0.098 1.00 0.00 C ATOM 331 CG ASN A 522 -4.558 4.000 -1.405 1.00 0.00 C ATOM 332 OD1 ASN A 522 -4.232 5.184 -1.444 1.00 0.00 O ATOM 333 ND2 ASN A 522 -4.907 3.330 -2.488 1.00 0.00 N ATOM 0 H ASN A 522 -2.244 2.760 -1.707 1.00 0.00 H new ATOM 0 HA ASN A 522 -2.936 2.516 1.146 1.00 0.00 H new ATOM 0 HB2 ASN A 522 -5.386 2.546 -0.071 1.00 0.00 H new ATOM 0 HB3 ASN A 522 -4.662 3.925 0.731 1.00 0.00 H new ATOM 0 HD21 ASN A 522 -4.912 3.795 -3.396 1.00 0.00 H new ATOM 0 HD22 ASN A 522 -5.172 2.348 -2.417 1.00 0.00 H new ATOM 340 N TYR A 523 -3.786 0.208 0.836 1.00 0.00 N ATOM 341 CA TYR A 523 -4.010 -1.231 0.738 1.00 0.00 C ATOM 342 C TYR A 523 -5.371 -1.582 1.326 1.00 0.00 C ATOM 343 O TYR A 523 -6.069 -0.713 1.853 1.00 0.00 O ATOM 344 CB TYR A 523 -2.924 -2.003 1.493 1.00 0.00 C ATOM 345 CG TYR A 523 -1.526 -1.812 0.954 1.00 0.00 C ATOM 346 CD1 TYR A 523 -1.023 -2.648 -0.034 1.00 0.00 C ATOM 347 CD2 TYR A 523 -0.702 -0.806 1.442 1.00 0.00 C ATOM 348 CE1 TYR A 523 0.260 -2.485 -0.521 1.00 0.00 C ATOM 349 CE2 TYR A 523 0.582 -0.640 0.962 1.00 0.00 C ATOM 350 CZ TYR A 523 1.059 -1.480 -0.020 1.00 0.00 C ATOM 351 OH TYR A 523 2.344 -1.318 -0.487 1.00 0.00 O ATOM 0 H TYR A 523 -3.888 0.578 1.781 1.00 0.00 H new ATOM 0 HA TYR A 523 -3.976 -1.511 -0.315 1.00 0.00 H new ATOM 0 HB2 TYR A 523 -2.941 -1.698 2.539 1.00 0.00 H new ATOM 0 HB3 TYR A 523 -3.167 -3.065 1.467 1.00 0.00 H new ATOM 0 HD1 TYR A 523 -1.644 -3.438 -0.428 1.00 0.00 H new ATOM 0 HD2 TYR A 523 -1.072 -0.142 2.210 1.00 0.00 H new ATOM 0 HE1 TYR A 523 0.635 -3.143 -1.291 1.00 0.00 H new ATOM 0 HE2 TYR A 523 1.210 0.146 1.355 1.00 0.00 H new ATOM 0 HH TYR A 523 2.354 -1.428 -1.461 1.00 0.00 H new ATOM 361 N CYS A 524 -5.727 -2.859 1.287 1.00 0.00 N ATOM 362 CA CYS A 524 -7.039 -3.291 1.752 1.00 0.00 C ATOM 363 C CYS A 524 -6.882 -4.294 2.889 1.00 0.00 C ATOM 364 O CYS A 524 -7.839 -4.619 3.591 1.00 0.00 O ATOM 365 CB CYS A 524 -7.857 -3.905 0.606 1.00 0.00 C ATOM 366 SG CYS A 524 -7.485 -5.653 0.236 1.00 0.00 S ATOM 0 H CYS A 524 -5.130 -3.610 0.941 1.00 0.00 H new ATOM 0 HA CYS A 524 -7.579 -2.418 2.118 1.00 0.00 H new ATOM 0 HB2 CYS A 524 -8.916 -3.819 0.850 1.00 0.00 H new ATOM 0 HB3 CYS A 524 -7.689 -3.316 -0.295 1.00 0.00 H new ATOM 0 HG CYS A 524 -6.209 -5.863 0.368 1.00 0.00 H new ATOM 371 N SER A 525 -5.662 -4.786 3.053 1.00 0.00 N ATOM 372 CA SER A 525 -5.340 -5.749 4.087 1.00 0.00 C ATOM 373 C SER A 525 -3.855 -5.636 4.420 1.00 0.00 C ATOM 374 O SER A 525 -3.090 -5.050 3.652 1.00 0.00 O ATOM 375 CB SER A 525 -5.656 -7.167 3.605 1.00 0.00 C ATOM 376 OG SER A 525 -6.997 -7.280 3.151 1.00 0.00 O ATOM 0 H SER A 525 -4.868 -4.525 2.469 1.00 0.00 H new ATOM 0 HA SER A 525 -5.937 -5.543 4.975 1.00 0.00 H new ATOM 0 HB2 SER A 525 -4.975 -7.438 2.798 1.00 0.00 H new ATOM 0 HB3 SER A 525 -5.486 -7.874 4.417 1.00 0.00 H new ATOM 0 HG SER A 525 -7.076 -6.877 2.261 1.00 0.00 H new ATOM 382 N THR A 526 -3.448 -6.188 5.552 1.00 0.00 N ATOM 383 CA THR A 526 -2.045 -6.168 5.941 1.00 0.00 C ATOM 384 C THR A 526 -1.233 -7.109 5.055 1.00 0.00 C ATOM 385 O THR A 526 -0.041 -6.893 4.820 1.00 0.00 O ATOM 386 CB THR A 526 -1.875 -6.576 7.415 1.00 0.00 C ATOM 387 OG1 THR A 526 -2.834 -5.882 8.222 1.00 0.00 O ATOM 388 CG2 THR A 526 -0.470 -6.252 7.902 1.00 0.00 C ATOM 0 H THR A 526 -4.066 -6.654 6.216 1.00 0.00 H new ATOM 0 HA THR A 526 -1.679 -5.149 5.816 1.00 0.00 H new ATOM 0 HB THR A 526 -2.035 -7.651 7.498 1.00 0.00 H new ATOM 0 HG1 THR A 526 -2.724 -6.145 9.160 1.00 0.00 H new ATOM 0 HG21 THR A 526 -0.370 -6.548 8.946 1.00 0.00 H new ATOM 0 HG22 THR A 526 0.258 -6.795 7.299 1.00 0.00 H new ATOM 0 HG23 THR A 526 -0.291 -5.181 7.810 1.00 0.00 H new ATOM 396 N PHE A 527 -1.896 -8.145 4.553 1.00 0.00 N ATOM 397 CA PHE A 527 -1.262 -9.107 3.667 1.00 0.00 C ATOM 398 C PHE A 527 -0.736 -8.421 2.410 1.00 0.00 C ATOM 399 O PHE A 527 0.414 -8.631 2.023 1.00 0.00 O ATOM 400 CB PHE A 527 -2.261 -10.209 3.297 1.00 0.00 C ATOM 401 CG PHE A 527 -1.790 -11.124 2.201 1.00 0.00 C ATOM 402 CD1 PHE A 527 -0.952 -12.193 2.477 1.00 0.00 C ATOM 403 CD2 PHE A 527 -2.186 -10.906 0.891 1.00 0.00 C ATOM 404 CE1 PHE A 527 -0.521 -13.028 1.463 1.00 0.00 C ATOM 405 CE2 PHE A 527 -1.760 -11.734 -0.124 1.00 0.00 C ATOM 406 CZ PHE A 527 -0.923 -12.798 0.161 1.00 0.00 C ATOM 0 H PHE A 527 -2.878 -8.338 4.748 1.00 0.00 H new ATOM 0 HA PHE A 527 -0.415 -9.555 4.187 1.00 0.00 H new ATOM 0 HB2 PHE A 527 -2.474 -10.804 4.185 1.00 0.00 H new ATOM 0 HB3 PHE A 527 -3.199 -9.746 2.991 1.00 0.00 H new ATOM 0 HD1 PHE A 527 -0.633 -12.375 3.493 1.00 0.00 H new ATOM 0 HD2 PHE A 527 -2.838 -10.075 0.663 1.00 0.00 H new ATOM 0 HE1 PHE A 527 0.130 -13.860 1.688 1.00 0.00 H new ATOM 0 HE2 PHE A 527 -2.079 -11.553 -1.140 1.00 0.00 H new ATOM 0 HZ PHE A 527 -0.584 -13.448 -0.633 1.00 0.00 H new ATOM 416 N CYS A 528 -1.564 -7.580 1.792 1.00 0.00 N ATOM 417 CA CYS A 528 -1.177 -6.915 0.559 1.00 0.00 C ATOM 418 C CYS A 528 0.012 -5.996 0.806 1.00 0.00 C ATOM 419 O CYS A 528 0.891 -5.866 -0.043 1.00 0.00 O ATOM 420 CB CYS A 528 -2.344 -6.112 0.002 1.00 0.00 C ATOM 421 SG CYS A 528 -3.973 -6.806 0.406 1.00 0.00 S ATOM 0 H CYS A 528 -2.499 -7.347 2.126 1.00 0.00 H new ATOM 0 HA CYS A 528 -0.892 -7.675 -0.169 1.00 0.00 H new ATOM 0 HB2 CYS A 528 -2.288 -5.094 0.387 1.00 0.00 H new ATOM 0 HB3 CYS A 528 -2.245 -6.049 -1.082 1.00 0.00 H new ATOM 0 HG CYS A 528 -4.668 -6.945 -0.684 1.00 0.00 H new ATOM 426 N GLN A 529 0.024 -5.368 1.978 1.00 0.00 N ATOM 427 CA GLN A 529 1.096 -4.453 2.357 1.00 0.00 C ATOM 428 C GLN A 529 2.444 -5.160 2.271 1.00 0.00 C ATOM 429 O GLN A 529 3.402 -4.642 1.694 1.00 0.00 O ATOM 430 CB GLN A 529 0.868 -3.929 3.784 1.00 0.00 C ATOM 431 CG GLN A 529 2.152 -3.576 4.529 1.00 0.00 C ATOM 432 CD GLN A 529 2.596 -2.143 4.323 1.00 0.00 C ATOM 433 OE1 GLN A 529 2.266 -1.270 5.119 1.00 0.00 O ATOM 434 NE2 GLN A 529 3.339 -1.889 3.256 1.00 0.00 N ATOM 0 H GLN A 529 -0.702 -5.477 2.686 1.00 0.00 H new ATOM 0 HA GLN A 529 1.094 -3.609 1.668 1.00 0.00 H new ATOM 0 HB2 GLN A 529 0.232 -3.045 3.738 1.00 0.00 H new ATOM 0 HB3 GLN A 529 0.325 -4.683 4.354 1.00 0.00 H new ATOM 0 HG2 GLN A 529 2.005 -3.753 5.594 1.00 0.00 H new ATOM 0 HG3 GLN A 529 2.948 -4.245 4.202 1.00 0.00 H new ATOM 0 HE21 GLN A 529 3.591 -2.644 2.619 1.00 0.00 H new ATOM 0 HE22 GLN A 529 3.659 -0.938 3.072 1.00 0.00 H new ATOM 443 N ARG A 530 2.502 -6.346 2.864 1.00 0.00 N ATOM 444 CA ARG A 530 3.728 -7.126 2.869 1.00 0.00 C ATOM 445 C ARG A 530 4.010 -7.734 1.496 1.00 0.00 C ATOM 446 O ARG A 530 5.165 -7.944 1.127 1.00 0.00 O ATOM 447 CB ARG A 530 3.697 -8.212 3.942 1.00 0.00 C ATOM 448 CG ARG A 530 3.772 -7.667 5.357 1.00 0.00 C ATOM 449 CD ARG A 530 4.388 -8.683 6.307 1.00 0.00 C ATOM 450 NE ARG A 530 5.778 -8.980 5.950 1.00 0.00 N ATOM 451 CZ ARG A 530 6.625 -9.657 6.723 1.00 0.00 C ATOM 452 NH1 ARG A 530 6.218 -10.170 7.877 1.00 0.00 N ATOM 453 NH2 ARG A 530 7.882 -9.834 6.327 1.00 0.00 N ATOM 0 H ARG A 530 1.717 -6.785 3.345 1.00 0.00 H new ATOM 0 HA ARG A 530 4.541 -6.441 3.108 1.00 0.00 H new ATOM 0 HB2 ARG A 530 2.781 -8.793 3.833 1.00 0.00 H new ATOM 0 HB3 ARG A 530 4.530 -8.896 3.780 1.00 0.00 H new ATOM 0 HG2 ARG A 530 4.364 -6.752 5.366 1.00 0.00 H new ATOM 0 HG3 ARG A 530 2.772 -7.403 5.701 1.00 0.00 H new ATOM 0 HD2 ARG A 530 4.347 -8.300 7.327 1.00 0.00 H new ATOM 0 HD3 ARG A 530 3.802 -9.602 6.288 1.00 0.00 H new ATOM 0 HE ARG A 530 6.120 -8.646 5.049 1.00 0.00 H new ATOM 0 HH11 ARG A 530 5.251 -10.047 8.177 1.00 0.00 H new ATOM 0 HH12 ARG A 530 6.872 -10.687 8.464 1.00 0.00 H new ATOM 0 HH21 ARG A 530 8.194 -9.452 5.434 1.00 0.00 H new ATOM 0 HH22 ARG A 530 8.534 -10.352 6.916 1.00 0.00 H new ATOM 467 N LYS A 531 2.952 -8.012 0.743 1.00 0.00 N ATOM 468 CA LYS A 531 3.086 -8.652 -0.562 1.00 0.00 C ATOM 469 C LYS A 531 3.638 -7.664 -1.589 1.00 0.00 C ATOM 470 O LYS A 531 4.530 -7.996 -2.369 1.00 0.00 O ATOM 471 CB LYS A 531 1.726 -9.213 -1.005 1.00 0.00 C ATOM 472 CG LYS A 531 1.795 -10.254 -2.117 1.00 0.00 C ATOM 473 CD LYS A 531 1.900 -9.623 -3.496 1.00 0.00 C ATOM 474 CE LYS A 531 1.945 -10.684 -4.582 1.00 0.00 C ATOM 475 NZ LYS A 531 1.938 -10.092 -5.944 1.00 0.00 N ATOM 0 H LYS A 531 1.991 -7.804 1.013 1.00 0.00 H new ATOM 0 HA LYS A 531 3.793 -9.478 -0.486 1.00 0.00 H new ATOM 0 HB2 LYS A 531 1.233 -9.658 -0.140 1.00 0.00 H new ATOM 0 HB3 LYS A 531 1.099 -8.386 -1.339 1.00 0.00 H new ATOM 0 HG2 LYS A 531 2.655 -10.903 -1.951 1.00 0.00 H new ATOM 0 HG3 LYS A 531 0.907 -10.885 -2.076 1.00 0.00 H new ATOM 0 HD2 LYS A 531 1.048 -8.963 -3.663 1.00 0.00 H new ATOM 0 HD3 LYS A 531 2.797 -9.006 -3.549 1.00 0.00 H new ATOM 0 HE2 LYS A 531 2.841 -11.292 -4.457 1.00 0.00 H new ATOM 0 HE3 LYS A 531 1.089 -11.350 -4.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 531 1.970 -10.852 -6.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 531 1.071 -9.532 -6.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 531 2.768 -9.476 -6.059 1.00 0.00 H new ATOM 489 N ASP A 532 3.124 -6.442 -1.565 1.00 0.00 N ATOM 490 CA ASP A 532 3.583 -5.384 -2.465 1.00 0.00 C ATOM 491 C ASP A 532 4.942 -4.844 -2.029 1.00 0.00 C ATOM 492 O ASP A 532 5.626 -4.166 -2.791 1.00 0.00 O ATOM 493 CB ASP A 532 2.546 -4.255 -2.483 1.00 0.00 C ATOM 494 CG ASP A 532 2.889 -3.133 -3.449 1.00 0.00 C ATOM 495 OD1 ASP A 532 3.125 -3.415 -4.644 1.00 0.00 O ATOM 496 OD2 ASP A 532 2.915 -1.961 -3.015 1.00 0.00 O ATOM 0 H ASP A 532 2.382 -6.154 -0.927 1.00 0.00 H new ATOM 0 HA ASP A 532 3.695 -5.798 -3.467 1.00 0.00 H new ATOM 0 HB2 ASP A 532 1.574 -4.669 -2.750 1.00 0.00 H new ATOM 0 HB3 ASP A 532 2.452 -3.843 -1.478 1.00 0.00 H new ATOM 501 N TRP A 533 5.344 -5.207 -0.818 1.00 0.00 N ATOM 502 CA TRP A 533 6.574 -4.690 -0.217 1.00 0.00 C ATOM 503 C TRP A 533 7.799 -4.997 -1.081 1.00 0.00 C ATOM 504 O TRP A 533 8.763 -4.245 -1.095 1.00 0.00 O ATOM 505 CB TRP A 533 6.771 -5.264 1.189 1.00 0.00 C ATOM 506 CG TRP A 533 7.905 -4.617 1.921 1.00 0.00 C ATOM 507 CD1 TRP A 533 9.086 -5.194 2.288 1.00 0.00 C ATOM 508 CD2 TRP A 533 7.971 -3.254 2.349 1.00 0.00 C ATOM 509 NE1 TRP A 533 9.878 -4.272 2.927 1.00 0.00 N ATOM 510 CE2 TRP A 533 9.216 -3.074 2.973 1.00 0.00 C ATOM 511 CE3 TRP A 533 7.095 -2.167 2.265 1.00 0.00 C ATOM 512 CZ2 TRP A 533 9.610 -1.854 3.509 1.00 0.00 C ATOM 513 CZ3 TRP A 533 7.488 -0.955 2.798 1.00 0.00 C ATOM 514 CH2 TRP A 533 8.736 -0.806 3.412 1.00 0.00 C ATOM 0 H TRP A 533 4.834 -5.863 -0.226 1.00 0.00 H new ATOM 0 HA TRP A 533 6.471 -3.607 -0.150 1.00 0.00 H new ATOM 0 HB2 TRP A 533 5.853 -5.135 1.762 1.00 0.00 H new ATOM 0 HB3 TRP A 533 6.954 -6.336 1.117 1.00 0.00 H new ATOM 0 HD1 TRP A 533 9.357 -6.223 2.103 1.00 0.00 H new ATOM 0 HE1 TRP A 533 10.808 -4.450 3.306 1.00 0.00 H new ATOM 0 HE3 TRP A 533 6.130 -2.273 1.792 1.00 0.00 H new ATOM 0 HZ2 TRP A 533 10.572 -1.737 3.985 1.00 0.00 H new ATOM 0 HZ3 TRP A 533 6.820 -0.108 2.740 1.00 0.00 H new ATOM 0 HH2 TRP A 533 9.015 0.155 3.817 1.00 0.00 H new ATOM 525 N LYS A 534 7.745 -6.096 -1.805 1.00 0.00 N ATOM 526 CA LYS A 534 8.848 -6.516 -2.664 1.00 0.00 C ATOM 527 C LYS A 534 9.170 -5.454 -3.716 1.00 0.00 C ATOM 528 O LYS A 534 10.343 -5.217 -4.012 1.00 0.00 O ATOM 529 CB LYS A 534 8.528 -7.856 -3.319 1.00 0.00 C ATOM 530 CG LYS A 534 8.218 -8.955 -2.316 1.00 0.00 C ATOM 531 CD LYS A 534 7.848 -10.257 -3.006 1.00 0.00 C ATOM 532 CE LYS A 534 8.981 -10.778 -3.874 1.00 0.00 C ATOM 533 NZ LYS A 534 10.221 -11.013 -3.088 1.00 0.00 N ATOM 0 H LYS A 534 6.942 -6.725 -1.819 1.00 0.00 H new ATOM 0 HA LYS A 534 9.735 -6.638 -2.042 1.00 0.00 H new ATOM 0 HB2 LYS A 534 7.676 -7.732 -3.987 1.00 0.00 H new ATOM 0 HB3 LYS A 534 9.373 -8.163 -3.935 1.00 0.00 H new ATOM 0 HG2 LYS A 534 9.084 -9.117 -1.674 1.00 0.00 H new ATOM 0 HG3 LYS A 534 7.398 -8.639 -1.671 1.00 0.00 H new ATOM 0 HD2 LYS A 534 7.591 -11.005 -2.256 1.00 0.00 H new ATOM 0 HD3 LYS A 534 6.961 -10.103 -3.620 1.00 0.00 H new ATOM 0 HE2 LYS A 534 8.673 -11.708 -4.352 1.00 0.00 H new ATOM 0 HE3 LYS A 534 9.186 -10.063 -4.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 534 10.906 -11.538 -3.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 534 10.633 -10.100 -2.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 534 9.993 -11.566 -2.237 1.00 0.00 H new ATOM 547 N ASP A 535 8.155 -4.805 -4.265 1.00 0.00 N ATOM 548 CA ASP A 535 8.395 -3.679 -5.164 1.00 0.00 C ATOM 549 C ASP A 535 8.387 -2.390 -4.383 1.00 0.00 C ATOM 550 O ASP A 535 9.207 -1.506 -4.569 1.00 0.00 O ATOM 551 CB ASP A 535 7.321 -3.589 -6.244 1.00 0.00 C ATOM 552 CG ASP A 535 7.511 -2.393 -7.159 1.00 0.00 C ATOM 553 OD1 ASP A 535 8.337 -2.475 -8.090 1.00 0.00 O ATOM 554 OD2 ASP A 535 6.830 -1.367 -6.954 1.00 0.00 O ATOM 0 H ASP A 535 7.172 -5.030 -4.110 1.00 0.00 H new ATOM 0 HA ASP A 535 9.364 -3.838 -5.636 1.00 0.00 H new ATOM 0 HB2 ASP A 535 7.332 -4.502 -6.839 1.00 0.00 H new ATOM 0 HB3 ASP A 535 6.340 -3.528 -5.772 1.00 0.00 H new ATOM 559 N HIS A 536 7.465 -2.313 -3.476 1.00 0.00 N ATOM 560 CA HIS A 536 7.181 -1.084 -2.802 1.00 0.00 C ATOM 561 C HIS A 536 8.358 -0.645 -1.951 1.00 0.00 C ATOM 562 O HIS A 536 8.584 0.536 -1.796 1.00 0.00 O ATOM 563 CB HIS A 536 5.917 -1.229 -1.956 1.00 0.00 C ATOM 564 CG HIS A 536 5.431 0.047 -1.347 1.00 0.00 C ATOM 565 ND1 HIS A 536 5.257 1.218 -2.054 1.00 0.00 N ATOM 566 CD2 HIS A 536 5.066 0.321 -0.070 1.00 0.00 C ATOM 567 CE1 HIS A 536 4.804 2.149 -1.202 1.00 0.00 C ATOM 568 NE2 HIS A 536 4.671 1.647 0.005 1.00 0.00 N ATOM 0 H HIS A 536 6.887 -3.100 -3.181 1.00 0.00 H new ATOM 0 HA HIS A 536 7.010 -0.310 -3.551 1.00 0.00 H new ATOM 0 HB2 HIS A 536 5.124 -1.646 -2.578 1.00 0.00 H new ATOM 0 HB3 HIS A 536 6.108 -1.948 -1.159 1.00 0.00 H new ATOM 0 HD2 HIS A 536 5.081 -0.379 0.753 1.00 0.00 H new ATOM 0 HE1 HIS A 536 4.579 3.171 -1.471 1.00 0.00 H new ATOM 0 HE2 HIS A 536 4.341 2.138 0.836 1.00 0.00 H new ATOM 576 N GLN A 537 9.117 -1.593 -1.413 1.00 0.00 N ATOM 577 CA GLN A 537 10.232 -1.245 -0.529 1.00 0.00 C ATOM 578 C GLN A 537 11.274 -0.371 -1.234 1.00 0.00 C ATOM 579 O GLN A 537 11.868 0.506 -0.606 1.00 0.00 O ATOM 580 CB GLN A 537 10.901 -2.494 0.049 1.00 0.00 C ATOM 581 CG GLN A 537 11.691 -3.306 -0.961 1.00 0.00 C ATOM 582 CD GLN A 537 12.198 -4.604 -0.370 1.00 0.00 C ATOM 583 OE1 GLN A 537 11.391 -5.645 -0.466 1.00 0.00 O flip ATOM 584 NE2 GLN A 537 13.296 -4.667 0.184 1.00 0.00 N flip ATOM 0 H GLN A 537 8.988 -2.593 -1.567 1.00 0.00 H new ATOM 0 HA GLN A 537 9.806 -0.667 0.291 1.00 0.00 H new ATOM 0 HB2 GLN A 537 11.568 -2.193 0.857 1.00 0.00 H new ATOM 0 HB3 GLN A 537 10.134 -3.131 0.489 1.00 0.00 H new ATOM 0 HG2 GLN A 537 11.062 -3.522 -1.825 1.00 0.00 H new ATOM 0 HG3 GLN A 537 12.535 -2.717 -1.320 1.00 0.00 H new ATOM 0 HE21 GLN A 537 13.889 -3.839 0.236 1.00 0.00 H new ATOM 0 HE22 GLN A 537 13.612 -5.547 0.590 1.00 0.00 H new ATOM 593 N HIS A 538 11.500 -0.594 -2.527 1.00 0.00 N ATOM 594 CA HIS A 538 12.473 0.219 -3.246 1.00 0.00 C ATOM 595 C HIS A 538 11.878 1.571 -3.623 1.00 0.00 C ATOM 596 O HIS A 538 12.615 2.522 -3.877 1.00 0.00 O ATOM 597 CB HIS A 538 13.050 -0.500 -4.488 1.00 0.00 C ATOM 598 CG HIS A 538 12.164 -0.539 -5.706 1.00 0.00 C ATOM 599 ND1 HIS A 538 12.094 0.521 -6.581 1.00 0.00 N ATOM 600 CD2 HIS A 538 11.358 -1.531 -6.158 1.00 0.00 C ATOM 601 CE1 HIS A 538 11.254 0.149 -7.534 1.00 0.00 C ATOM 602 NE2 HIS A 538 10.785 -1.085 -7.321 1.00 0.00 N ATOM 0 H HIS A 538 11.036 -1.311 -3.084 1.00 0.00 H new ATOM 0 HA HIS A 538 13.309 0.385 -2.566 1.00 0.00 H new ATOM 0 HB2 HIS A 538 13.986 -0.014 -4.761 1.00 0.00 H new ATOM 0 HB3 HIS A 538 13.293 -1.525 -4.208 1.00 0.00 H new ATOM 0 HD2 HIS A 538 11.198 -2.491 -5.690 1.00 0.00 H new ATOM 0 HE1 HIS A 538 10.981 0.765 -8.378 1.00 0.00 H new ATOM 0 HE2 HIS A 538 10.128 -1.596 -7.910 1.00 0.00 H new ATOM 610 N ILE A 539 10.549 1.668 -3.650 1.00 0.00 N ATOM 611 CA ILE A 539 9.902 2.935 -3.972 1.00 0.00 C ATOM 612 C ILE A 539 9.583 3.723 -2.689 1.00 0.00 C ATOM 613 O ILE A 539 9.825 4.927 -2.611 1.00 0.00 O ATOM 614 CB ILE A 539 8.624 2.717 -4.853 1.00 0.00 C ATOM 615 CG1 ILE A 539 7.331 2.606 -4.043 1.00 0.00 C ATOM 616 CG2 ILE A 539 8.780 1.480 -5.715 1.00 0.00 C ATOM 617 CD1 ILE A 539 6.638 3.934 -3.809 1.00 0.00 C ATOM 0 H ILE A 539 9.910 0.897 -3.456 1.00 0.00 H new ATOM 0 HA ILE A 539 10.598 3.530 -4.563 1.00 0.00 H new ATOM 0 HB ILE A 539 8.537 3.608 -5.475 1.00 0.00 H new ATOM 0 HG12 ILE A 539 6.645 1.936 -4.561 1.00 0.00 H new ATOM 0 HG13 ILE A 539 7.556 2.149 -3.079 1.00 0.00 H new ATOM 0 HG21 ILE A 539 7.884 1.343 -6.320 1.00 0.00 H new ATOM 0 HG22 ILE A 539 9.645 1.598 -6.368 1.00 0.00 H new ATOM 0 HG23 ILE A 539 8.924 0.608 -5.077 1.00 0.00 H new ATOM 0 HD11 ILE A 539 5.730 3.773 -3.228 1.00 0.00 H new ATOM 0 HD12 ILE A 539 7.305 4.601 -3.263 1.00 0.00 H new ATOM 0 HD13 ILE A 539 6.380 4.384 -4.768 1.00 0.00 H new ATOM 629 N CYS A 540 9.031 3.027 -1.705 1.00 0.00 N ATOM 630 CA CYS A 540 8.625 3.631 -0.445 1.00 0.00 C ATOM 631 C CYS A 540 9.784 4.374 0.212 1.00 0.00 C ATOM 632 O CYS A 540 10.838 3.797 0.499 1.00 0.00 O ATOM 633 CB CYS A 540 8.138 2.525 0.493 1.00 0.00 C ATOM 634 SG CYS A 540 7.220 3.099 1.959 1.00 0.00 S ATOM 0 H CYS A 540 8.852 2.024 -1.759 1.00 0.00 H new ATOM 0 HA CYS A 540 7.830 4.350 -0.641 1.00 0.00 H new ATOM 0 HB2 CYS A 540 7.500 1.846 -0.072 1.00 0.00 H new ATOM 0 HB3 CYS A 540 9.000 1.948 0.827 1.00 0.00 H new ATOM 0 HG CYS A 540 6.099 3.641 1.585 1.00 0.00 H new ATOM 639 N GLY A 541 9.570 5.653 0.435 1.00 0.00 N ATOM 640 CA GLY A 541 10.584 6.455 1.087 1.00 0.00 C ATOM 641 C GLY A 541 11.238 7.465 0.177 1.00 0.00 C ATOM 642 O GLY A 541 11.965 8.338 0.647 1.00 0.00 O ATOM 0 H GLY A 541 8.719 6.154 0.180 1.00 0.00 H new ATOM 0 HA2 GLY A 541 10.134 6.978 1.931 1.00 0.00 H new ATOM 0 HA3 GLY A 541 11.351 5.795 1.493 1.00 0.00 H new