USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=17 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 -136:sc= 1.16 USER MOD Set 1.2: A 518 CYS SG : rot 14:sc= -0.0559 USER MOD Set 1.3: A 536 HIS : no HD1:sc= -0.442 K(o=1.1,f=-0.31) USER MOD Set 1.4: A 540 CYS SG : rot 54:sc= 0.466 USER MOD Set 2.1: A 504 CYS SG : rot -141:sc= -0.85 USER MOD Set 2.2: A 506 ASN : amide:sc= 2.17 K(o=6.3,f=-7.7!) USER MOD Set 2.3: A 507 CYS SG : rot 148:sc= 2.05 USER MOD Set 2.4: A 524 CYS SG : rot -35:sc= 0.809 USER MOD Set 2.5: A 528 CYS SG : rot -123:sc= 0.895 USER MOD Set 2.6: A 531 LYS NZ :NH3+ 161:sc= 1.26 (180deg=-0.381) USER MOD Single : A 502 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 503 SER OG : rot 29:sc= 0.14 USER MOD Single : A 512 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 513 SER OG : rot 180:sc= 0 USER MOD Single : A 516 THR OG1 : rot 180:sc= 0 USER MOD Single : A 519 HIS : no HE2:sc= 0.937 K(o=0.94,f=-4.6!) USER MOD Single : A 520 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00488) USER MOD Single : A 522 ASN : amide:sc= 0.811 K(o=0.81,f=-0.44) USER MOD Single : A 523 TYR OH : rot 17:sc= 0.898 USER MOD Single : A 525 SER OG : rot 180:sc=-0.00142 USER MOD Single : A 526 THR OG1 : rot 180:sc= 0 USER MOD Single : A 529 GLN : amide:sc= -2.34! C(o=-2.3!,f=-6.1!) USER MOD Single : A 534 LYS NZ :NH3+ 167:sc= -0.0187 (180deg=-0.2) USER MOD Single : A 537 GLN : amide:sc= -1.43! K(o=-1.4!,f=-0.055) USER MOD Single : A 538 HIS : no HD1:sc= -1.6 K(o=-1.6,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 52 N GLN A 502 -10.854 4.932 -1.423 1.00 0.00 N ATOM 53 CA GLN A 502 -9.485 4.580 -1.761 1.00 0.00 C ATOM 54 C GLN A 502 -9.466 3.211 -2.437 1.00 0.00 C ATOM 55 O GLN A 502 -10.458 2.487 -2.399 1.00 0.00 O ATOM 56 CB GLN A 502 -8.604 4.591 -0.508 1.00 0.00 C ATOM 57 CG GLN A 502 -9.166 3.782 0.646 1.00 0.00 C ATOM 58 CD GLN A 502 -8.393 3.997 1.928 1.00 0.00 C ATOM 59 OE1 GLN A 502 -7.442 3.277 2.230 1.00 0.00 O ATOM 60 NE2 GLN A 502 -8.791 5.008 2.680 1.00 0.00 N ATOM 0 HA GLN A 502 -9.081 5.318 -2.454 1.00 0.00 H new ATOM 0 HB2 GLN A 502 -7.619 4.203 -0.765 1.00 0.00 H new ATOM 0 HB3 GLN A 502 -8.465 5.622 -0.182 1.00 0.00 H new ATOM 0 HG2 GLN A 502 -10.210 4.055 0.804 1.00 0.00 H new ATOM 0 HG3 GLN A 502 -9.149 2.723 0.387 1.00 0.00 H new ATOM 0 HE21 GLN A 502 -9.585 5.578 2.389 1.00 0.00 H new ATOM 0 HE22 GLN A 502 -8.304 5.218 3.551 1.00 0.00 H new ATOM 69 N SER A 503 -8.362 2.867 -3.077 1.00 0.00 N ATOM 70 CA SER A 503 -8.273 1.598 -3.784 1.00 0.00 C ATOM 71 C SER A 503 -7.021 0.826 -3.384 1.00 0.00 C ATOM 72 O SER A 503 -5.911 1.336 -3.500 1.00 0.00 O ATOM 73 CB SER A 503 -8.281 1.843 -5.298 1.00 0.00 C ATOM 74 OG SER A 503 -7.250 2.741 -5.685 1.00 0.00 O ATOM 0 H SER A 503 -7.521 3.442 -3.123 1.00 0.00 H new ATOM 0 HA SER A 503 -9.139 0.996 -3.510 1.00 0.00 H new ATOM 0 HB2 SER A 503 -8.155 0.895 -5.822 1.00 0.00 H new ATOM 0 HB3 SER A 503 -9.248 2.247 -5.597 1.00 0.00 H new ATOM 0 HG SER A 503 -6.501 2.669 -5.057 1.00 0.00 H new ATOM 80 N CYS A 504 -7.193 -0.402 -2.913 1.00 0.00 N ATOM 81 CA CYS A 504 -6.050 -1.245 -2.619 1.00 0.00 C ATOM 82 C CYS A 504 -5.270 -1.448 -3.896 1.00 0.00 C ATOM 83 O CYS A 504 -5.815 -1.920 -4.896 1.00 0.00 O ATOM 84 CB CYS A 504 -6.467 -2.605 -2.053 1.00 0.00 C ATOM 85 SG CYS A 504 -5.047 -3.665 -1.609 1.00 0.00 S ATOM 0 H CYS A 504 -8.101 -0.829 -2.730 1.00 0.00 H new ATOM 0 HA CYS A 504 -5.442 -0.752 -1.861 1.00 0.00 H new ATOM 0 HB2 CYS A 504 -7.086 -2.449 -1.170 1.00 0.00 H new ATOM 0 HB3 CYS A 504 -7.084 -3.123 -2.787 1.00 0.00 H new ATOM 0 HG CYS A 504 -5.310 -4.898 -1.927 1.00 0.00 H new ATOM 90 N VAL A 505 -4.004 -1.075 -3.860 1.00 0.00 N ATOM 91 CA VAL A 505 -3.152 -1.162 -5.030 1.00 0.00 C ATOM 92 C VAL A 505 -2.965 -2.619 -5.457 1.00 0.00 C ATOM 93 O VAL A 505 -2.544 -2.901 -6.579 1.00 0.00 O ATOM 94 CB VAL A 505 -1.785 -0.485 -4.768 1.00 0.00 C ATOM 95 CG1 VAL A 505 -0.941 -1.297 -3.801 1.00 0.00 C ATOM 96 CG2 VAL A 505 -1.044 -0.227 -6.071 1.00 0.00 C ATOM 0 H VAL A 505 -3.542 -0.707 -3.028 1.00 0.00 H new ATOM 0 HA VAL A 505 -3.641 -0.629 -5.846 1.00 0.00 H new ATOM 0 HB VAL A 505 -1.977 0.480 -4.300 1.00 0.00 H new ATOM 0 HG11 VAL A 505 0.012 -0.794 -3.639 1.00 0.00 H new ATOM 0 HG12 VAL A 505 -1.467 -1.393 -2.851 1.00 0.00 H new ATOM 0 HG13 VAL A 505 -0.762 -2.288 -4.218 1.00 0.00 H new ATOM 0 HG21 VAL A 505 -0.087 0.249 -5.857 1.00 0.00 H new ATOM 0 HG22 VAL A 505 -0.872 -1.173 -6.585 1.00 0.00 H new ATOM 0 HG23 VAL A 505 -1.641 0.428 -6.706 1.00 0.00 H new ATOM 106 N ASN A 506 -3.298 -3.546 -4.562 1.00 0.00 N ATOM 107 CA ASN A 506 -3.187 -4.964 -4.861 1.00 0.00 C ATOM 108 C ASN A 506 -4.526 -5.541 -5.307 1.00 0.00 C ATOM 109 O ASN A 506 -4.575 -6.428 -6.161 1.00 0.00 O ATOM 110 CB ASN A 506 -2.673 -5.720 -3.631 1.00 0.00 C ATOM 111 CG ASN A 506 -2.513 -7.214 -3.871 1.00 0.00 C ATOM 112 OD1 ASN A 506 -1.474 -7.667 -4.349 1.00 0.00 O ATOM 113 ND2 ASN A 506 -3.528 -7.992 -3.525 1.00 0.00 N ATOM 0 H ASN A 506 -3.646 -3.337 -3.626 1.00 0.00 H new ATOM 0 HA ASN A 506 -2.478 -5.083 -5.680 1.00 0.00 H new ATOM 0 HB2 ASN A 506 -1.712 -5.302 -3.330 1.00 0.00 H new ATOM 0 HB3 ASN A 506 -3.363 -5.563 -2.802 1.00 0.00 H new ATOM 0 HD21 ASN A 506 -3.463 -9.002 -3.652 1.00 0.00 H new ATOM 0 HD22 ASN A 506 -4.375 -7.581 -3.131 1.00 0.00 H new ATOM 120 N CYS A 507 -5.615 -5.022 -4.754 1.00 0.00 N ATOM 121 CA CYS A 507 -6.924 -5.600 -5.009 1.00 0.00 C ATOM 122 C CYS A 507 -7.889 -4.577 -5.618 1.00 0.00 C ATOM 123 O CYS A 507 -8.068 -4.545 -6.836 1.00 0.00 O ATOM 124 CB CYS A 507 -7.486 -6.180 -3.714 1.00 0.00 C ATOM 125 SG CYS A 507 -6.240 -7.036 -2.692 1.00 0.00 S ATOM 0 H CYS A 507 -5.617 -4.212 -4.134 1.00 0.00 H new ATOM 0 HA CYS A 507 -6.810 -6.400 -5.741 1.00 0.00 H new ATOM 0 HB2 CYS A 507 -7.932 -5.375 -3.129 1.00 0.00 H new ATOM 0 HB3 CYS A 507 -8.286 -6.879 -3.957 1.00 0.00 H new ATOM 0 HG CYS A 507 -6.544 -6.903 -1.435 1.00 0.00 H new ATOM 130 N GLY A 508 -8.503 -3.740 -4.785 1.00 0.00 N ATOM 131 CA GLY A 508 -9.474 -2.784 -5.297 1.00 0.00 C ATOM 132 C GLY A 508 -9.981 -1.809 -4.244 1.00 0.00 C ATOM 133 O GLY A 508 -9.409 -1.704 -3.165 1.00 0.00 O ATOM 0 H GLY A 508 -8.349 -3.705 -3.777 1.00 0.00 H new ATOM 0 HA2 GLY A 508 -9.022 -2.221 -6.114 1.00 0.00 H new ATOM 0 HA3 GLY A 508 -10.321 -3.328 -5.715 1.00 0.00 H new ATOM 137 N ARG A 509 -11.061 -1.094 -4.573 1.00 0.00 N ATOM 138 CA ARG A 509 -11.651 -0.058 -3.700 1.00 0.00 C ATOM 139 C ARG A 509 -12.030 -0.556 -2.302 1.00 0.00 C ATOM 140 O ARG A 509 -12.421 0.232 -1.448 1.00 0.00 O ATOM 141 CB ARG A 509 -12.881 0.563 -4.366 1.00 0.00 C ATOM 142 CG ARG A 509 -12.562 1.749 -5.264 1.00 0.00 C ATOM 143 CD ARG A 509 -11.751 1.349 -6.484 1.00 0.00 C ATOM 144 NE ARG A 509 -11.431 2.502 -7.324 1.00 0.00 N ATOM 145 CZ ARG A 509 -10.826 2.421 -8.509 1.00 0.00 C ATOM 146 NH1 ARG A 509 -10.459 1.243 -8.998 1.00 0.00 N ATOM 147 NH2 ARG A 509 -10.586 3.525 -9.205 1.00 0.00 N ATOM 0 H ARG A 509 -11.558 -1.213 -5.456 1.00 0.00 H new ATOM 0 HA ARG A 509 -10.868 0.688 -3.564 1.00 0.00 H new ATOM 0 HB2 ARG A 509 -13.388 -0.201 -4.956 1.00 0.00 H new ATOM 0 HB3 ARG A 509 -13.579 0.883 -3.592 1.00 0.00 H new ATOM 0 HG2 ARG A 509 -13.492 2.218 -5.587 1.00 0.00 H new ATOM 0 HG3 ARG A 509 -12.010 2.496 -4.693 1.00 0.00 H new ATOM 0 HD2 ARG A 509 -10.828 0.865 -6.164 1.00 0.00 H new ATOM 0 HD3 ARG A 509 -12.309 0.617 -7.068 1.00 0.00 H new ATOM 0 HE ARG A 509 -11.687 3.428 -6.981 1.00 0.00 H new ATOM 0 HH11 ARG A 509 -10.639 0.391 -8.466 1.00 0.00 H new ATOM 0 HH12 ARG A 509 -9.997 1.189 -9.906 1.00 0.00 H new ATOM 0 HH21 ARG A 509 -10.864 4.433 -8.833 1.00 0.00 H new ATOM 0 HH22 ARG A 509 -10.123 3.466 -10.112 1.00 0.00 H new ATOM 161 N GLU A 510 -11.951 -1.856 -2.084 1.00 0.00 N ATOM 162 CA GLU A 510 -12.215 -2.434 -0.768 1.00 0.00 C ATOM 163 C GLU A 510 -11.128 -2.041 0.247 1.00 0.00 C ATOM 164 O GLU A 510 -11.149 -2.486 1.397 1.00 0.00 O ATOM 165 CB GLU A 510 -12.354 -3.952 -0.859 1.00 0.00 C ATOM 166 CG GLU A 510 -13.116 -4.562 0.307 1.00 0.00 C ATOM 167 CD GLU A 510 -13.275 -6.058 0.183 1.00 0.00 C ATOM 168 OE1 GLU A 510 -13.993 -6.509 -0.732 1.00 0.00 O ATOM 169 OE2 GLU A 510 -12.677 -6.789 1.000 1.00 0.00 O ATOM 0 H GLU A 510 -11.705 -2.539 -2.801 1.00 0.00 H new ATOM 0 HA GLU A 510 -13.161 -2.026 -0.411 1.00 0.00 H new ATOM 0 HB2 GLU A 510 -12.863 -4.207 -1.789 1.00 0.00 H new ATOM 0 HB3 GLU A 510 -11.360 -4.398 -0.907 1.00 0.00 H new ATOM 0 HG2 GLU A 510 -12.594 -4.332 1.236 1.00 0.00 H new ATOM 0 HG3 GLU A 510 -14.101 -4.101 0.372 1.00 0.00 H new ATOM 176 N ALA A 511 -10.158 -1.252 -0.218 1.00 0.00 N ATOM 177 CA ALA A 511 -9.054 -0.759 0.606 1.00 0.00 C ATOM 178 C ALA A 511 -9.514 -0.198 1.949 1.00 0.00 C ATOM 179 O ALA A 511 -10.647 0.265 2.105 1.00 0.00 O ATOM 180 CB ALA A 511 -8.288 0.312 -0.145 1.00 0.00 C ATOM 0 H ALA A 511 -10.117 -0.934 -1.186 1.00 0.00 H new ATOM 0 HA ALA A 511 -8.414 -1.616 0.814 1.00 0.00 H new ATOM 0 HB1 ALA A 511 -7.468 0.675 0.474 1.00 0.00 H new ATOM 0 HB2 ALA A 511 -7.888 -0.107 -1.068 1.00 0.00 H new ATOM 0 HB3 ALA A 511 -8.957 1.139 -0.382 1.00 0.00 H new ATOM 186 N MET A 512 -8.602 -0.220 2.906 1.00 0.00 N ATOM 187 CA MET A 512 -8.903 0.220 4.261 1.00 0.00 C ATOM 188 C MET A 512 -7.638 0.592 5.038 1.00 0.00 C ATOM 189 O MET A 512 -7.692 1.394 5.970 1.00 0.00 O ATOM 190 CB MET A 512 -9.668 -0.876 5.012 1.00 0.00 C ATOM 191 CG MET A 512 -10.009 -0.504 6.445 1.00 0.00 C ATOM 192 SD MET A 512 -10.945 -1.783 7.299 1.00 0.00 S ATOM 193 CE MET A 512 -11.076 -1.051 8.930 1.00 0.00 C ATOM 0 H MET A 512 -7.643 -0.539 2.770 1.00 0.00 H new ATOM 0 HA MET A 512 -9.521 1.115 4.184 1.00 0.00 H new ATOM 0 HB2 MET A 512 -10.589 -1.099 4.474 1.00 0.00 H new ATOM 0 HB3 MET A 512 -9.071 -1.788 5.014 1.00 0.00 H new ATOM 0 HG2 MET A 512 -9.087 -0.309 6.993 1.00 0.00 H new ATOM 0 HG3 MET A 512 -10.584 0.422 6.447 1.00 0.00 H new ATOM 0 HE1 MET A 512 -11.632 -1.721 9.586 1.00 0.00 H new ATOM 0 HE2 MET A 512 -10.078 -0.890 9.338 1.00 0.00 H new ATOM 0 HE3 MET A 512 -11.598 -0.097 8.860 1.00 0.00 H new ATOM 203 N SER A 513 -6.494 0.037 4.654 1.00 0.00 N ATOM 204 CA SER A 513 -5.281 0.243 5.429 1.00 0.00 C ATOM 205 C SER A 513 -4.189 0.876 4.574 1.00 0.00 C ATOM 206 O SER A 513 -4.184 0.753 3.351 1.00 0.00 O ATOM 207 CB SER A 513 -4.805 -1.073 6.055 1.00 0.00 C ATOM 208 OG SER A 513 -3.702 -0.867 6.921 1.00 0.00 O ATOM 0 H SER A 513 -6.383 -0.548 3.826 1.00 0.00 H new ATOM 0 HA SER A 513 -5.509 0.935 6.240 1.00 0.00 H new ATOM 0 HB2 SER A 513 -5.624 -1.530 6.610 1.00 0.00 H new ATOM 0 HB3 SER A 513 -4.525 -1.772 5.267 1.00 0.00 H new ATOM 0 HG SER A 513 -3.423 -1.724 7.305 1.00 0.00 H new ATOM 214 N GLU A 514 -3.277 1.562 5.236 1.00 0.00 N ATOM 215 CA GLU A 514 -2.240 2.332 4.573 1.00 0.00 C ATOM 216 C GLU A 514 -0.856 1.876 5.027 1.00 0.00 C ATOM 217 O GLU A 514 -0.712 1.278 6.097 1.00 0.00 O ATOM 218 CB GLU A 514 -2.449 3.818 4.885 1.00 0.00 C ATOM 219 CG GLU A 514 -2.700 4.113 6.354 1.00 0.00 C ATOM 220 CD GLU A 514 -3.349 5.467 6.564 1.00 0.00 C ATOM 221 OE1 GLU A 514 -2.624 6.471 6.697 1.00 0.00 O ATOM 222 OE2 GLU A 514 -4.596 5.531 6.599 1.00 0.00 O ATOM 0 H GLU A 514 -3.234 1.602 6.254 1.00 0.00 H new ATOM 0 HA GLU A 514 -2.303 2.174 3.496 1.00 0.00 H new ATOM 0 HB2 GLU A 514 -1.570 4.374 4.559 1.00 0.00 H new ATOM 0 HB3 GLU A 514 -3.293 4.186 4.302 1.00 0.00 H new ATOM 0 HG2 GLU A 514 -3.339 3.337 6.775 1.00 0.00 H new ATOM 0 HG3 GLU A 514 -1.755 4.077 6.897 1.00 0.00 H new ATOM 229 N CYS A 515 0.152 2.158 4.216 1.00 0.00 N ATOM 230 CA CYS A 515 1.529 1.811 4.542 1.00 0.00 C ATOM 231 C CYS A 515 2.097 2.766 5.588 1.00 0.00 C ATOM 232 O CYS A 515 1.974 3.987 5.475 1.00 0.00 O ATOM 233 CB CYS A 515 2.412 1.830 3.281 1.00 0.00 C ATOM 234 SG CYS A 515 4.175 2.186 3.611 1.00 0.00 S ATOM 0 H CYS A 515 0.041 2.631 3.319 1.00 0.00 H new ATOM 0 HA CYS A 515 1.528 0.802 4.954 1.00 0.00 H new ATOM 0 HB2 CYS A 515 2.335 0.864 2.781 1.00 0.00 H new ATOM 0 HB3 CYS A 515 2.024 2.578 2.590 1.00 0.00 H new ATOM 0 HG CYS A 515 4.620 3.031 2.728 1.00 0.00 H new ATOM 239 N THR A 516 2.652 2.190 6.658 1.00 0.00 N ATOM 240 CA THR A 516 3.506 2.922 7.566 1.00 0.00 C ATOM 241 C THR A 516 4.887 3.053 6.933 1.00 0.00 C ATOM 242 O THR A 516 5.550 2.054 6.646 1.00 0.00 O ATOM 243 CB THR A 516 3.624 2.205 8.925 1.00 0.00 C ATOM 244 OG1 THR A 516 2.317 1.860 9.408 1.00 0.00 O ATOM 245 CG2 THR A 516 4.325 3.087 9.946 1.00 0.00 C ATOM 0 H THR A 516 2.517 1.210 6.908 1.00 0.00 H new ATOM 0 HA THR A 516 3.071 3.905 7.745 1.00 0.00 H new ATOM 0 HB THR A 516 4.215 1.300 8.783 1.00 0.00 H new ATOM 0 HG1 THR A 516 2.397 1.403 10.271 1.00 0.00 H new ATOM 0 HG21 THR A 516 4.396 2.558 10.896 1.00 0.00 H new ATOM 0 HG22 THR A 516 5.326 3.330 9.591 1.00 0.00 H new ATOM 0 HG23 THR A 516 3.756 4.007 10.084 1.00 0.00 H new ATOM 253 N GLY A 517 5.320 4.274 6.731 1.00 0.00 N ATOM 254 CA GLY A 517 6.519 4.516 5.965 1.00 0.00 C ATOM 255 C GLY A 517 6.244 5.529 4.894 1.00 0.00 C ATOM 256 O GLY A 517 6.940 6.540 4.790 1.00 0.00 O ATOM 0 H GLY A 517 4.862 5.114 7.085 1.00 0.00 H new ATOM 0 HA2 GLY A 517 7.314 4.873 6.620 1.00 0.00 H new ATOM 0 HA3 GLY A 517 6.869 3.586 5.517 1.00 0.00 H new ATOM 260 N CYS A 518 5.210 5.272 4.110 1.00 0.00 N ATOM 261 CA CYS A 518 4.697 6.273 3.212 1.00 0.00 C ATOM 262 C CYS A 518 3.191 6.133 3.128 1.00 0.00 C ATOM 263 O CYS A 518 2.662 5.030 3.142 1.00 0.00 O ATOM 264 CB CYS A 518 5.315 6.137 1.821 1.00 0.00 C ATOM 265 SG CYS A 518 4.612 4.773 0.837 1.00 0.00 S ATOM 0 H CYS A 518 4.716 4.380 4.083 1.00 0.00 H new ATOM 0 HA CYS A 518 4.959 7.259 3.596 1.00 0.00 H new ATOM 0 HB2 CYS A 518 5.178 7.073 1.279 1.00 0.00 H new ATOM 0 HB3 CYS A 518 6.389 5.983 1.924 1.00 0.00 H new ATOM 0 HG CYS A 518 3.515 4.356 1.396 1.00 0.00 H new ATOM 270 N HIS A 519 2.500 7.239 3.015 1.00 0.00 N ATOM 271 CA HIS A 519 1.057 7.201 2.925 1.00 0.00 C ATOM 272 C HIS A 519 0.640 7.586 1.519 1.00 0.00 C ATOM 273 O HIS A 519 -0.431 8.148 1.300 1.00 0.00 O ATOM 274 CB HIS A 519 0.416 8.125 3.971 1.00 0.00 C ATOM 275 CG HIS A 519 0.748 7.752 5.388 1.00 0.00 C ATOM 276 ND1 HIS A 519 -0.179 7.280 6.293 1.00 0.00 N ATOM 277 CD2 HIS A 519 1.925 7.793 6.058 1.00 0.00 C ATOM 278 CE1 HIS A 519 0.415 7.048 7.447 1.00 0.00 C ATOM 279 NE2 HIS A 519 1.689 7.350 7.331 1.00 0.00 N ATOM 0 H HIS A 519 2.908 8.173 2.983 1.00 0.00 H new ATOM 0 HA HIS A 519 0.707 6.190 3.136 1.00 0.00 H new ATOM 0 HB2 HIS A 519 0.742 9.149 3.788 1.00 0.00 H new ATOM 0 HB3 HIS A 519 -0.666 8.108 3.844 1.00 0.00 H new ATOM 0 HD1 HIS A 519 -1.170 7.133 6.100 1.00 0.00 H new ATOM 0 HD2 HIS A 519 2.876 8.116 5.660 1.00 0.00 H new ATOM 0 HE1 HIS A 519 -0.065 6.673 8.339 1.00 0.00 H new ATOM 288 N LYS A 520 1.501 7.258 0.559 1.00 0.00 N ATOM 289 CA LYS A 520 1.277 7.629 -0.828 1.00 0.00 C ATOM 290 C LYS A 520 0.414 6.577 -1.520 1.00 0.00 C ATOM 291 O LYS A 520 -0.272 6.873 -2.495 1.00 0.00 O ATOM 292 CB LYS A 520 2.623 7.790 -1.558 1.00 0.00 C ATOM 293 CG LYS A 520 3.255 6.475 -1.999 1.00 0.00 C ATOM 294 CD LYS A 520 4.704 6.645 -2.450 1.00 0.00 C ATOM 295 CE LYS A 520 4.865 7.729 -3.510 1.00 0.00 C ATOM 296 NZ LYS A 520 4.052 7.470 -4.726 1.00 0.00 N ATOM 0 H LYS A 520 2.361 6.735 0.721 1.00 0.00 H new ATOM 0 HA LYS A 520 0.751 8.583 -0.859 1.00 0.00 H new ATOM 0 HB2 LYS A 520 2.475 8.421 -2.434 1.00 0.00 H new ATOM 0 HB3 LYS A 520 3.319 8.313 -0.902 1.00 0.00 H new ATOM 0 HG2 LYS A 520 3.215 5.762 -1.175 1.00 0.00 H new ATOM 0 HG3 LYS A 520 2.671 6.051 -2.816 1.00 0.00 H new ATOM 0 HD2 LYS A 520 5.323 6.891 -1.587 1.00 0.00 H new ATOM 0 HD3 LYS A 520 5.071 5.698 -2.846 1.00 0.00 H new ATOM 0 HE2 LYS A 520 4.579 8.691 -3.085 1.00 0.00 H new ATOM 0 HE3 LYS A 520 5.916 7.804 -3.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 520 4.226 8.219 -5.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 520 4.317 6.550 -5.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 520 3.043 7.459 -4.473 1.00 0.00 H new ATOM 310 N VAL A 521 0.436 5.352 -0.999 1.00 0.00 N ATOM 311 CA VAL A 521 -0.371 4.273 -1.552 1.00 0.00 C ATOM 312 C VAL A 521 -1.254 3.672 -0.469 1.00 0.00 C ATOM 313 O VAL A 521 -0.990 3.835 0.724 1.00 0.00 O ATOM 314 CB VAL A 521 0.492 3.153 -2.175 1.00 0.00 C ATOM 315 CG1 VAL A 521 1.250 3.656 -3.395 1.00 0.00 C ATOM 316 CG2 VAL A 521 1.451 2.583 -1.144 1.00 0.00 C ATOM 0 H VAL A 521 1.004 5.085 -0.195 1.00 0.00 H new ATOM 0 HA VAL A 521 -0.982 4.708 -2.343 1.00 0.00 H new ATOM 0 HB VAL A 521 -0.176 2.357 -2.503 1.00 0.00 H new ATOM 0 HG11 VAL A 521 1.848 2.846 -3.811 1.00 0.00 H new ATOM 0 HG12 VAL A 521 0.541 4.006 -4.145 1.00 0.00 H new ATOM 0 HG13 VAL A 521 1.905 4.477 -3.103 1.00 0.00 H new ATOM 0 HG21 VAL A 521 2.050 1.796 -1.601 1.00 0.00 H new ATOM 0 HG22 VAL A 521 2.107 3.374 -0.781 1.00 0.00 H new ATOM 0 HG23 VAL A 521 0.885 2.170 -0.309 1.00 0.00 H new ATOM 326 N ASN A 522 -2.299 2.986 -0.892 1.00 0.00 N ATOM 327 CA ASN A 522 -3.246 2.388 0.036 1.00 0.00 C ATOM 328 C ASN A 522 -3.478 0.924 -0.297 1.00 0.00 C ATOM 329 O ASN A 522 -3.415 0.514 -1.457 1.00 0.00 O ATOM 330 CB ASN A 522 -4.579 3.145 0.036 1.00 0.00 C ATOM 331 CG ASN A 522 -4.745 4.056 -1.165 1.00 0.00 C ATOM 332 OD1 ASN A 522 -4.512 5.262 -1.084 1.00 0.00 O ATOM 333 ND2 ASN A 522 -5.111 3.484 -2.296 1.00 0.00 N ATOM 0 H ASN A 522 -2.516 2.827 -1.876 1.00 0.00 H new ATOM 0 HA ASN A 522 -2.814 2.456 1.034 1.00 0.00 H new ATOM 0 HB2 ASN A 522 -5.398 2.426 0.056 1.00 0.00 H new ATOM 0 HB3 ASN A 522 -4.653 3.738 0.948 1.00 0.00 H new ATOM 0 HD21 ASN A 522 -5.209 4.045 -3.142 1.00 0.00 H new ATOM 0 HD22 ASN A 522 -5.296 2.481 -2.324 1.00 0.00 H new ATOM 340 N TYR A 523 -3.738 0.150 0.743 1.00 0.00 N ATOM 341 CA TYR A 523 -3.980 -1.277 0.620 1.00 0.00 C ATOM 342 C TYR A 523 -5.303 -1.611 1.301 1.00 0.00 C ATOM 343 O TYR A 523 -6.008 -0.712 1.764 1.00 0.00 O ATOM 344 CB TYR A 523 -2.851 -2.077 1.283 1.00 0.00 C ATOM 345 CG TYR A 523 -1.463 -1.783 0.753 1.00 0.00 C ATOM 346 CD1 TYR A 523 -0.947 -2.488 -0.325 1.00 0.00 C ATOM 347 CD2 TYR A 523 -0.657 -0.823 1.353 1.00 0.00 C ATOM 348 CE1 TYR A 523 0.328 -2.239 -0.796 1.00 0.00 C ATOM 349 CE2 TYR A 523 0.620 -0.571 0.890 1.00 0.00 C ATOM 350 CZ TYR A 523 1.108 -1.283 -0.183 1.00 0.00 C ATOM 351 OH TYR A 523 2.385 -1.040 -0.638 1.00 0.00 O ATOM 0 H TYR A 523 -3.787 0.496 1.701 1.00 0.00 H new ATOM 0 HA TYR A 523 -4.018 -1.542 -0.437 1.00 0.00 H new ATOM 0 HB2 TYR A 523 -2.865 -1.877 2.354 1.00 0.00 H new ATOM 0 HB3 TYR A 523 -3.055 -3.140 1.155 1.00 0.00 H new ATOM 0 HD1 TYR A 523 -1.552 -3.244 -0.804 1.00 0.00 H new ATOM 0 HD2 TYR A 523 -1.036 -0.264 2.196 1.00 0.00 H new ATOM 0 HE1 TYR A 523 0.711 -2.791 -1.641 1.00 0.00 H new ATOM 0 HE2 TYR A 523 1.232 0.180 1.367 1.00 0.00 H new ATOM 0 HH TYR A 523 2.489 -1.417 -1.537 1.00 0.00 H new ATOM 361 N CYS A 524 -5.634 -2.891 1.402 1.00 0.00 N ATOM 362 CA CYS A 524 -6.896 -3.281 2.013 1.00 0.00 C ATOM 363 C CYS A 524 -6.650 -4.295 3.123 1.00 0.00 C ATOM 364 O CYS A 524 -7.580 -4.753 3.787 1.00 0.00 O ATOM 365 CB CYS A 524 -7.875 -3.832 0.963 1.00 0.00 C ATOM 366 SG CYS A 524 -7.593 -5.555 0.441 1.00 0.00 S ATOM 0 H CYS A 524 -5.057 -3.665 1.075 1.00 0.00 H new ATOM 0 HA CYS A 524 -7.355 -2.395 2.451 1.00 0.00 H new ATOM 0 HB2 CYS A 524 -8.887 -3.754 1.361 1.00 0.00 H new ATOM 0 HB3 CYS A 524 -7.829 -3.193 0.081 1.00 0.00 H new ATOM 0 HG CYS A 524 -6.317 -5.803 0.434 1.00 0.00 H new ATOM 371 N SER A 525 -5.381 -4.614 3.337 1.00 0.00 N ATOM 372 CA SER A 525 -4.983 -5.564 4.356 1.00 0.00 C ATOM 373 C SER A 525 -3.477 -5.471 4.560 1.00 0.00 C ATOM 374 O SER A 525 -2.769 -4.941 3.701 1.00 0.00 O ATOM 375 CB SER A 525 -5.377 -6.987 3.938 1.00 0.00 C ATOM 376 OG SER A 525 -5.044 -7.935 4.939 1.00 0.00 O ATOM 0 H SER A 525 -4.603 -4.220 2.808 1.00 0.00 H new ATOM 0 HA SER A 525 -5.492 -5.330 5.291 1.00 0.00 H new ATOM 0 HB2 SER A 525 -6.448 -7.026 3.741 1.00 0.00 H new ATOM 0 HB3 SER A 525 -4.872 -7.247 3.007 1.00 0.00 H new ATOM 0 HG SER A 525 -5.309 -8.831 4.643 1.00 0.00 H new ATOM 382 N THR A 526 -2.991 -5.966 5.690 1.00 0.00 N ATOM 383 CA THR A 526 -1.561 -6.007 5.945 1.00 0.00 C ATOM 384 C THR A 526 -0.877 -6.944 4.953 1.00 0.00 C ATOM 385 O THR A 526 0.290 -6.757 4.602 1.00 0.00 O ATOM 386 CB THR A 526 -1.261 -6.484 7.379 1.00 0.00 C ATOM 387 OG1 THR A 526 -2.063 -5.758 8.320 1.00 0.00 O ATOM 388 CG2 THR A 526 0.211 -6.300 7.715 1.00 0.00 C ATOM 0 H THR A 526 -3.566 -6.344 6.443 1.00 0.00 H new ATOM 0 HA THR A 526 -1.175 -4.995 5.826 1.00 0.00 H new ATOM 0 HB THR A 526 -1.503 -7.545 7.440 1.00 0.00 H new ATOM 0 HG1 THR A 526 -1.866 -6.070 9.228 1.00 0.00 H new ATOM 0 HG21 THR A 526 0.398 -6.644 8.732 1.00 0.00 H new ATOM 0 HG22 THR A 526 0.818 -6.879 7.019 1.00 0.00 H new ATOM 0 HG23 THR A 526 0.473 -5.245 7.635 1.00 0.00 H new ATOM 396 N PHE A 527 -1.621 -7.943 4.492 1.00 0.00 N ATOM 397 CA PHE A 527 -1.100 -8.904 3.536 1.00 0.00 C ATOM 398 C PHE A 527 -0.690 -8.210 2.241 1.00 0.00 C ATOM 399 O PHE A 527 0.415 -8.419 1.747 1.00 0.00 O ATOM 400 CB PHE A 527 -2.141 -9.990 3.246 1.00 0.00 C ATOM 401 CG PHE A 527 -1.752 -10.903 2.120 1.00 0.00 C ATOM 402 CD1 PHE A 527 -0.912 -11.984 2.339 1.00 0.00 C ATOM 403 CD2 PHE A 527 -2.224 -10.675 0.840 1.00 0.00 C ATOM 404 CE1 PHE A 527 -0.552 -12.818 1.299 1.00 0.00 C ATOM 405 CE2 PHE A 527 -1.867 -11.502 -0.202 1.00 0.00 C ATOM 406 CZ PHE A 527 -1.032 -12.578 0.026 1.00 0.00 C ATOM 0 H PHE A 527 -2.589 -8.106 4.768 1.00 0.00 H new ATOM 0 HA PHE A 527 -0.217 -9.372 3.972 1.00 0.00 H new ATOM 0 HB2 PHE A 527 -2.297 -10.583 4.147 1.00 0.00 H new ATOM 0 HB3 PHE A 527 -3.093 -9.516 3.007 1.00 0.00 H new ATOM 0 HD1 PHE A 527 -0.535 -12.176 3.333 1.00 0.00 H new ATOM 0 HD2 PHE A 527 -2.881 -9.838 0.655 1.00 0.00 H new ATOM 0 HE1 PHE A 527 0.104 -13.657 1.481 1.00 0.00 H new ATOM 0 HE2 PHE A 527 -2.240 -11.309 -1.197 1.00 0.00 H new ATOM 0 HZ PHE A 527 -0.755 -13.230 -0.789 1.00 0.00 H new ATOM 416 N CYS A 528 -1.568 -7.365 1.705 1.00 0.00 N ATOM 417 CA CYS A 528 -1.281 -6.676 0.456 1.00 0.00 C ATOM 418 C CYS A 528 -0.070 -5.761 0.625 1.00 0.00 C ATOM 419 O CYS A 528 0.747 -5.624 -0.287 1.00 0.00 O ATOM 420 CB CYS A 528 -2.496 -5.875 0.003 1.00 0.00 C ATOM 421 SG CYS A 528 -4.080 -6.708 0.339 1.00 0.00 S ATOM 0 H CYS A 528 -2.476 -7.144 2.114 1.00 0.00 H new ATOM 0 HA CYS A 528 -1.052 -7.418 -0.309 1.00 0.00 H new ATOM 0 HB2 CYS A 528 -2.490 -4.907 0.503 1.00 0.00 H new ATOM 0 HB3 CYS A 528 -2.416 -5.682 -1.067 1.00 0.00 H new ATOM 0 HG CYS A 528 -4.745 -6.839 -0.770 1.00 0.00 H new ATOM 426 N GLN A 529 0.039 -5.157 1.809 1.00 0.00 N ATOM 427 CA GLN A 529 1.170 -4.296 2.141 1.00 0.00 C ATOM 428 C GLN A 529 2.481 -5.074 2.009 1.00 0.00 C ATOM 429 O GLN A 529 3.439 -4.604 1.394 1.00 0.00 O ATOM 430 CB GLN A 529 1.022 -3.751 3.576 1.00 0.00 C ATOM 431 CG GLN A 529 2.337 -3.368 4.234 1.00 0.00 C ATOM 432 CD GLN A 529 2.718 -1.923 3.994 1.00 0.00 C ATOM 433 OE1 GLN A 529 2.375 -1.052 4.785 1.00 0.00 O ATOM 434 NE2 GLN A 529 3.429 -1.656 2.910 1.00 0.00 N ATOM 0 H GLN A 529 -0.648 -5.251 2.557 1.00 0.00 H new ATOM 0 HA GLN A 529 1.186 -3.457 1.446 1.00 0.00 H new ATOM 0 HB2 GLN A 529 0.370 -2.877 3.556 1.00 0.00 H new ATOM 0 HB3 GLN A 529 0.527 -4.504 4.190 1.00 0.00 H new ATOM 0 HG2 GLN A 529 2.266 -3.546 5.307 1.00 0.00 H new ATOM 0 HG3 GLN A 529 3.129 -4.015 3.855 1.00 0.00 H new ATOM 0 HE21 GLN A 529 3.695 -2.410 2.276 1.00 0.00 H new ATOM 0 HE22 GLN A 529 3.711 -0.697 2.709 1.00 0.00 H new ATOM 443 N ARG A 530 2.511 -6.264 2.603 1.00 0.00 N ATOM 444 CA ARG A 530 3.707 -7.094 2.588 1.00 0.00 C ATOM 445 C ARG A 530 3.938 -7.711 1.210 1.00 0.00 C ATOM 446 O ARG A 530 5.077 -7.902 0.785 1.00 0.00 O ATOM 447 CB ARG A 530 3.624 -8.180 3.648 1.00 0.00 C ATOM 448 CG ARG A 530 3.682 -7.647 5.065 1.00 0.00 C ATOM 449 CD ARG A 530 3.579 -8.771 6.074 1.00 0.00 C ATOM 450 NE ARG A 530 4.592 -9.802 5.849 1.00 0.00 N ATOM 451 CZ ARG A 530 4.885 -10.764 6.720 1.00 0.00 C ATOM 452 NH1 ARG A 530 4.242 -10.845 7.880 1.00 0.00 N ATOM 453 NH2 ARG A 530 5.818 -11.658 6.419 1.00 0.00 N ATOM 0 H ARG A 530 1.720 -6.673 3.100 1.00 0.00 H new ATOM 0 HA ARG A 530 4.557 -6.451 2.816 1.00 0.00 H new ATOM 0 HB2 ARG A 530 2.696 -8.736 3.515 1.00 0.00 H new ATOM 0 HB3 ARG A 530 4.442 -8.885 3.500 1.00 0.00 H new ATOM 0 HG2 ARG A 530 4.615 -7.104 5.215 1.00 0.00 H new ATOM 0 HG3 ARG A 530 2.871 -6.936 5.223 1.00 0.00 H new ATOM 0 HD2 ARG A 530 3.690 -8.367 7.080 1.00 0.00 H new ATOM 0 HD3 ARG A 530 2.587 -9.219 6.018 1.00 0.00 H new ATOM 0 HE ARG A 530 5.106 -9.782 4.968 1.00 0.00 H new ATOM 0 HH11 ARG A 530 3.516 -10.166 8.109 1.00 0.00 H new ATOM 0 HH12 ARG A 530 4.474 -11.586 8.541 1.00 0.00 H new ATOM 0 HH21 ARG A 530 6.305 -11.605 5.525 1.00 0.00 H new ATOM 0 HH22 ARG A 530 6.048 -12.398 7.082 1.00 0.00 H new ATOM 467 N LYS A 531 2.845 -8.026 0.525 1.00 0.00 N ATOM 468 CA LYS A 531 2.907 -8.617 -0.807 1.00 0.00 C ATOM 469 C LYS A 531 3.584 -7.649 -1.773 1.00 0.00 C ATOM 470 O LYS A 531 4.430 -8.041 -2.582 1.00 0.00 O ATOM 471 CB LYS A 531 1.476 -8.964 -1.270 1.00 0.00 C ATOM 472 CG LYS A 531 1.378 -9.752 -2.573 1.00 0.00 C ATOM 473 CD LYS A 531 1.554 -8.867 -3.797 1.00 0.00 C ATOM 474 CE LYS A 531 1.208 -9.610 -5.075 1.00 0.00 C ATOM 475 NZ LYS A 531 -0.235 -9.953 -5.139 1.00 0.00 N ATOM 0 H LYS A 531 1.897 -7.881 0.874 1.00 0.00 H new ATOM 0 HA LYS A 531 3.498 -9.533 -0.785 1.00 0.00 H new ATOM 0 HB2 LYS A 531 0.987 -9.537 -0.482 1.00 0.00 H new ATOM 0 HB3 LYS A 531 0.915 -8.036 -1.384 1.00 0.00 H new ATOM 0 HG2 LYS A 531 2.138 -10.534 -2.580 1.00 0.00 H new ATOM 0 HG3 LYS A 531 0.409 -10.249 -2.623 1.00 0.00 H new ATOM 0 HD2 LYS A 531 0.920 -7.986 -3.704 1.00 0.00 H new ATOM 0 HD3 LYS A 531 2.584 -8.514 -3.847 1.00 0.00 H new ATOM 0 HE2 LYS A 531 1.474 -8.997 -5.936 1.00 0.00 H new ATOM 0 HE3 LYS A 531 1.802 -10.522 -5.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 531 -0.500 -10.158 -6.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 531 -0.419 -10.790 -4.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 531 -0.798 -9.152 -4.789 1.00 0.00 H new ATOM 489 N ASP A 532 3.225 -6.381 -1.657 1.00 0.00 N ATOM 490 CA ASP A 532 3.769 -5.333 -2.514 1.00 0.00 C ATOM 491 C ASP A 532 5.168 -4.920 -2.068 1.00 0.00 C ATOM 492 O ASP A 532 5.897 -4.275 -2.817 1.00 0.00 O ATOM 493 CB ASP A 532 2.835 -4.125 -2.482 1.00 0.00 C ATOM 494 CG ASP A 532 3.174 -3.076 -3.527 1.00 0.00 C ATOM 495 OD1 ASP A 532 3.319 -3.436 -4.719 1.00 0.00 O ATOM 496 OD2 ASP A 532 3.282 -1.884 -3.169 1.00 0.00 O ATOM 0 H ASP A 532 2.550 -6.047 -0.969 1.00 0.00 H new ATOM 0 HA ASP A 532 3.845 -5.720 -3.530 1.00 0.00 H new ATOM 0 HB2 ASP A 532 1.810 -4.463 -2.635 1.00 0.00 H new ATOM 0 HB3 ASP A 532 2.876 -3.669 -1.493 1.00 0.00 H new ATOM 501 N TRP A 533 5.560 -5.362 -0.874 1.00 0.00 N ATOM 502 CA TRP A 533 6.782 -4.886 -0.221 1.00 0.00 C ATOM 503 C TRP A 533 8.045 -5.166 -1.035 1.00 0.00 C ATOM 504 O TRP A 533 9.030 -4.452 -0.920 1.00 0.00 O ATOM 505 CB TRP A 533 6.932 -5.509 1.171 1.00 0.00 C ATOM 506 CG TRP A 533 8.090 -4.941 1.935 1.00 0.00 C ATOM 507 CD1 TRP A 533 9.249 -5.582 2.273 1.00 0.00 C ATOM 508 CD2 TRP A 533 8.211 -3.604 2.433 1.00 0.00 C ATOM 509 NE1 TRP A 533 10.080 -4.727 2.953 1.00 0.00 N ATOM 510 CE2 TRP A 533 9.467 -3.508 3.063 1.00 0.00 C ATOM 511 CE3 TRP A 533 7.382 -2.477 2.406 1.00 0.00 C ATOM 512 CZ2 TRP A 533 9.913 -2.333 3.660 1.00 0.00 C ATOM 513 CZ3 TRP A 533 7.826 -1.310 3.001 1.00 0.00 C ATOM 514 CH2 TRP A 533 9.083 -1.245 3.617 1.00 0.00 C ATOM 0 H TRP A 533 5.044 -6.056 -0.333 1.00 0.00 H new ATOM 0 HA TRP A 533 6.675 -3.804 -0.138 1.00 0.00 H new ATOM 0 HB2 TRP A 533 6.014 -5.349 1.737 1.00 0.00 H new ATOM 0 HB3 TRP A 533 7.061 -6.587 1.071 1.00 0.00 H new ATOM 0 HD1 TRP A 533 9.478 -6.611 2.039 1.00 0.00 H new ATOM 0 HE1 TRP A 533 11.004 -4.962 3.317 1.00 0.00 H new ATOM 0 HE3 TRP A 533 6.414 -2.518 1.930 1.00 0.00 H new ATOM 0 HZ2 TRP A 533 10.879 -2.281 4.140 1.00 0.00 H new ATOM 0 HZ3 TRP A 533 7.194 -0.435 2.991 1.00 0.00 H new ATOM 0 HH2 TRP A 533 9.404 -0.317 4.067 1.00 0.00 H new ATOM 525 N LYS A 534 8.017 -6.191 -1.864 1.00 0.00 N ATOM 526 CA LYS A 534 9.204 -6.573 -2.627 1.00 0.00 C ATOM 527 C LYS A 534 9.532 -5.513 -3.672 1.00 0.00 C ATOM 528 O LYS A 534 10.703 -5.283 -3.976 1.00 0.00 O ATOM 529 CB LYS A 534 9.038 -7.949 -3.271 1.00 0.00 C ATOM 530 CG LYS A 534 8.782 -9.062 -2.269 1.00 0.00 C ATOM 531 CD LYS A 534 8.689 -10.413 -2.956 1.00 0.00 C ATOM 532 CE LYS A 534 8.369 -11.523 -1.969 1.00 0.00 C ATOM 533 NZ LYS A 534 7.038 -11.345 -1.324 1.00 0.00 N ATOM 0 H LYS A 534 7.197 -6.774 -2.030 1.00 0.00 H new ATOM 0 HA LYS A 534 10.041 -6.640 -1.932 1.00 0.00 H new ATOM 0 HB2 LYS A 534 8.211 -7.912 -3.980 1.00 0.00 H new ATOM 0 HB3 LYS A 534 9.936 -8.185 -3.842 1.00 0.00 H new ATOM 0 HG2 LYS A 534 9.584 -9.081 -1.531 1.00 0.00 H new ATOM 0 HG3 LYS A 534 7.857 -8.862 -1.729 1.00 0.00 H new ATOM 0 HD2 LYS A 534 7.919 -10.378 -3.726 1.00 0.00 H new ATOM 0 HD3 LYS A 534 9.632 -10.632 -3.458 1.00 0.00 H new ATOM 0 HE2 LYS A 534 8.394 -12.483 -2.485 1.00 0.00 H new ATOM 0 HE3 LYS A 534 9.141 -11.555 -1.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 534 6.769 -12.223 -0.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 534 7.087 -10.566 -0.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 534 6.328 -11.122 -2.050 1.00 0.00 H new ATOM 547 N ASP A 535 8.521 -4.846 -4.199 1.00 0.00 N ATOM 548 CA ASP A 535 8.763 -3.682 -5.046 1.00 0.00 C ATOM 549 C ASP A 535 8.730 -2.428 -4.209 1.00 0.00 C ATOM 550 O ASP A 535 9.502 -1.497 -4.387 1.00 0.00 O ATOM 551 CB ASP A 535 7.702 -3.560 -6.127 1.00 0.00 C ATOM 552 CG ASP A 535 8.008 -2.460 -7.123 1.00 0.00 C ATOM 553 OD1 ASP A 535 9.088 -2.507 -7.755 1.00 0.00 O ATOM 554 OD2 ASP A 535 7.155 -1.565 -7.301 1.00 0.00 O ATOM 0 H ASP A 535 7.538 -5.082 -4.061 1.00 0.00 H new ATOM 0 HA ASP A 535 9.740 -3.808 -5.513 1.00 0.00 H new ATOM 0 HB2 ASP A 535 7.616 -4.510 -6.655 1.00 0.00 H new ATOM 0 HB3 ASP A 535 6.736 -3.365 -5.662 1.00 0.00 H new ATOM 559 N HIS A 536 7.826 -2.432 -3.269 1.00 0.00 N ATOM 560 CA HIS A 536 7.513 -1.249 -2.525 1.00 0.00 C ATOM 561 C HIS A 536 8.686 -0.821 -1.666 1.00 0.00 C ATOM 562 O HIS A 536 8.909 0.358 -1.485 1.00 0.00 O ATOM 563 CB HIS A 536 6.279 -1.495 -1.657 1.00 0.00 C ATOM 564 CG HIS A 536 5.700 -0.261 -1.053 1.00 0.00 C ATOM 565 ND1 HIS A 536 5.079 0.719 -1.793 1.00 0.00 N ATOM 566 CD2 HIS A 536 5.611 0.131 0.245 1.00 0.00 C ATOM 567 CE1 HIS A 536 4.641 1.654 -0.946 1.00 0.00 C ATOM 568 NE2 HIS A 536 4.932 1.338 0.295 1.00 0.00 N ATOM 0 H HIS A 536 7.288 -3.255 -2.999 1.00 0.00 H new ATOM 0 HA HIS A 536 7.301 -0.444 -3.228 1.00 0.00 H new ATOM 0 HB2 HIS A 536 5.515 -1.983 -2.262 1.00 0.00 H new ATOM 0 HB3 HIS A 536 6.543 -2.188 -0.858 1.00 0.00 H new ATOM 0 HD2 HIS A 536 6.003 -0.408 1.095 1.00 0.00 H new ATOM 0 HE1 HIS A 536 4.117 2.551 -1.242 1.00 0.00 H new ATOM 0 HE2 HIS A 536 4.703 1.875 1.131 1.00 0.00 H new ATOM 576 N GLN A 537 9.448 -1.780 -1.163 1.00 0.00 N ATOM 577 CA GLN A 537 10.544 -1.470 -0.250 1.00 0.00 C ATOM 578 C GLN A 537 11.572 -0.533 -0.887 1.00 0.00 C ATOM 579 O GLN A 537 12.164 0.293 -0.196 1.00 0.00 O ATOM 580 CB GLN A 537 11.233 -2.745 0.238 1.00 0.00 C ATOM 581 CG GLN A 537 11.923 -3.520 -0.865 1.00 0.00 C ATOM 582 CD GLN A 537 12.560 -4.799 -0.374 1.00 0.00 C ATOM 583 OE1 GLN A 537 13.739 -4.825 -0.026 1.00 0.00 O ATOM 584 NE2 GLN A 537 11.776 -5.860 -0.324 1.00 0.00 N ATOM 0 H GLN A 537 9.332 -2.772 -1.368 1.00 0.00 H new ATOM 0 HA GLN A 537 10.104 -0.957 0.605 1.00 0.00 H new ATOM 0 HB2 GLN A 537 11.967 -2.483 1.000 1.00 0.00 H new ATOM 0 HB3 GLN A 537 10.493 -3.388 0.715 1.00 0.00 H new ATOM 0 HG2 GLN A 537 11.198 -3.757 -1.644 1.00 0.00 H new ATOM 0 HG3 GLN A 537 12.687 -2.891 -1.321 1.00 0.00 H new ATOM 0 HE21 GLN A 537 10.804 -5.790 -0.624 1.00 0.00 H new ATOM 0 HE22 GLN A 537 12.143 -6.750 0.014 1.00 0.00 H new ATOM 593 N HIS A 538 11.804 -0.660 -2.192 1.00 0.00 N ATOM 594 CA HIS A 538 12.767 0.214 -2.853 1.00 0.00 C ATOM 595 C HIS A 538 12.132 1.548 -3.239 1.00 0.00 C ATOM 596 O HIS A 538 12.832 2.560 -3.341 1.00 0.00 O ATOM 597 CB HIS A 538 13.434 -0.471 -4.067 1.00 0.00 C ATOM 598 CG HIS A 538 12.605 -0.545 -5.319 1.00 0.00 C ATOM 599 ND1 HIS A 538 12.585 0.488 -6.223 1.00 0.00 N ATOM 600 CD2 HIS A 538 11.814 -1.542 -5.773 1.00 0.00 C ATOM 601 CE1 HIS A 538 11.784 0.096 -7.198 1.00 0.00 C ATOM 602 NE2 HIS A 538 11.294 -1.129 -6.973 1.00 0.00 N ATOM 0 H HIS A 538 11.350 -1.342 -2.799 1.00 0.00 H new ATOM 0 HA HIS A 538 13.559 0.422 -2.134 1.00 0.00 H new ATOM 0 HB2 HIS A 538 14.357 0.061 -4.297 1.00 0.00 H new ATOM 0 HB3 HIS A 538 13.713 -1.485 -3.779 1.00 0.00 H new ATOM 0 HD2 HIS A 538 11.627 -2.486 -5.283 1.00 0.00 H new ATOM 0 HE1 HIS A 538 11.553 0.691 -8.069 1.00 0.00 H new ATOM 0 HE2 HIS A 538 10.659 -1.652 -7.575 1.00 0.00 H new ATOM 610 N ILE A 539 10.814 1.572 -3.431 1.00 0.00 N ATOM 611 CA ILE A 539 10.135 2.811 -3.790 1.00 0.00 C ATOM 612 C ILE A 539 9.770 3.606 -2.532 1.00 0.00 C ATOM 613 O ILE A 539 9.933 4.825 -2.481 1.00 0.00 O ATOM 614 CB ILE A 539 8.877 2.537 -4.674 1.00 0.00 C ATOM 615 CG1 ILE A 539 7.604 2.239 -3.867 1.00 0.00 C ATOM 616 CG2 ILE A 539 9.154 1.391 -5.627 1.00 0.00 C ATOM 617 CD1 ILE A 539 6.791 3.470 -3.527 1.00 0.00 C ATOM 0 H ILE A 539 10.204 0.759 -3.345 1.00 0.00 H new ATOM 0 HA ILE A 539 10.822 3.413 -4.385 1.00 0.00 H new ATOM 0 HB ILE A 539 8.687 3.458 -5.224 1.00 0.00 H new ATOM 0 HG12 ILE A 539 6.980 1.548 -4.434 1.00 0.00 H new ATOM 0 HG13 ILE A 539 7.882 1.732 -2.943 1.00 0.00 H new ATOM 0 HG21 ILE A 539 8.272 1.206 -6.240 1.00 0.00 H new ATOM 0 HG22 ILE A 539 9.995 1.648 -6.270 1.00 0.00 H new ATOM 0 HG23 ILE A 539 9.394 0.494 -5.057 1.00 0.00 H new ATOM 0 HD11 ILE A 539 5.909 3.178 -2.957 1.00 0.00 H new ATOM 0 HD12 ILE A 539 7.397 4.153 -2.932 1.00 0.00 H new ATOM 0 HD13 ILE A 539 6.481 3.967 -4.446 1.00 0.00 H new ATOM 629 N CYS A 540 9.253 2.893 -1.550 1.00 0.00 N ATOM 630 CA CYS A 540 8.834 3.473 -0.290 1.00 0.00 C ATOM 631 C CYS A 540 9.952 4.313 0.320 1.00 0.00 C ATOM 632 O CYS A 540 11.068 3.836 0.533 1.00 0.00 O ATOM 633 CB CYS A 540 8.478 2.338 0.670 1.00 0.00 C ATOM 634 SG CYS A 540 7.540 2.848 2.139 1.00 0.00 S ATOM 0 H CYS A 540 9.111 1.884 -1.606 1.00 0.00 H new ATOM 0 HA CYS A 540 7.973 4.119 -0.463 1.00 0.00 H new ATOM 0 HB2 CYS A 540 7.899 1.591 0.128 1.00 0.00 H new ATOM 0 HB3 CYS A 540 9.399 1.853 0.995 1.00 0.00 H new ATOM 0 HG CYS A 540 6.485 3.513 1.771 1.00 0.00 H new ATOM 639 N GLY A 541 9.644 5.570 0.564 1.00 0.00 N ATOM 640 CA GLY A 541 10.618 6.455 1.159 1.00 0.00 C ATOM 641 C GLY A 541 10.962 7.640 0.283 1.00 0.00 C ATOM 642 O GLY A 541 11.599 8.586 0.743 1.00 0.00 O ATOM 0 H GLY A 541 8.739 5.996 0.362 1.00 0.00 H new ATOM 0 HA2 GLY A 541 10.235 6.816 2.114 1.00 0.00 H new ATOM 0 HA3 GLY A 541 11.527 5.893 1.372 1.00 0.00 H new