USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=16 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 174:sc= 0.993 USER MOD Set 1.2: A 518 CYS SG : rot -56:sc= 0.63 USER MOD Set 1.3: A 523 TYR OH : rot -165:sc= 1.23 USER MOD Set 1.4: A 529 GLN : amide:sc= -2.2! C(o=0.65!,f=-4.8!) USER MOD Set 1.5: A 536 HIS : no HE2:sc= -0.34 K(o=0.65,f=-0.51) USER MOD Set 1.6: A 540 CYS SG : rot 63:sc= 0.339 USER MOD Set 2.1: A 504 CYS SG : rot 154:sc= -0.387 USER MOD Set 2.2: A 506 ASN : amide:sc= -0.423! C(o=4.7!,f=-1.8!) USER MOD Set 2.3: A 507 CYS SG : rot -53:sc= 0.766! USER MOD Set 2.4: A 524 CYS SG : rot -137:sc= 1.82 USER MOD Set 2.5: A 525 SER OG : rot -73:sc= 1.41 USER MOD Set 2.6: A 528 CYS SG : rot 122:sc= 1.27 USER MOD Set 2.7: A 531 LYS NZ :NH3+ -147:sc= 0.302 (180deg=0) USER MOD Single : A 502 GLN : amide:sc= -2.02! K(o=-2!,f=-0.69) USER MOD Single : A 503 SER OG : rot 180:sc= 0 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= 0.727 K(o=0.73,f=-2.3!) USER MOD Single : A 520 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 522 ASN : amide:sc= -0.497 X(o=-0.5,f=-0.55) USER MOD Single : A 526 THR OG1 : rot 180:sc= 0 USER MOD Single : A 534 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 537 GLN : amide:sc= -1.4! K(o=-1.4!,f=-0.12) USER MOD Single : A 538 HIS : no HD1:sc= -3.36! K(o=-3.4!,f=-2.7) USER MOD ----------------------------------------------------------------- ATOM 52 N GLN A 502 -10.859 4.794 -1.861 1.00 0.00 N ATOM 53 CA GLN A 502 -9.443 4.522 -1.984 1.00 0.00 C ATOM 54 C GLN A 502 -9.254 3.093 -2.459 1.00 0.00 C ATOM 55 O GLN A 502 -10.000 2.200 -2.063 1.00 0.00 O ATOM 56 CB GLN A 502 -8.711 4.763 -0.654 1.00 0.00 C ATOM 57 CG GLN A 502 -9.267 3.978 0.531 1.00 0.00 C ATOM 58 CD GLN A 502 -10.536 4.579 1.118 1.00 0.00 C ATOM 59 OE1 GLN A 502 -11.405 3.860 1.611 1.00 0.00 O ATOM 60 NE2 GLN A 502 -10.641 5.900 1.100 1.00 0.00 N ATOM 0 HA GLN A 502 -9.010 5.206 -2.714 1.00 0.00 H new ATOM 0 HB2 GLN A 502 -7.660 4.506 -0.782 1.00 0.00 H new ATOM 0 HB3 GLN A 502 -8.753 5.827 -0.420 1.00 0.00 H new ATOM 0 HG2 GLN A 502 -9.472 2.955 0.215 1.00 0.00 H new ATOM 0 HG3 GLN A 502 -8.506 3.924 1.310 1.00 0.00 H new ATOM 0 HE21 GLN A 502 -9.901 6.465 0.683 1.00 0.00 H new ATOM 0 HE22 GLN A 502 -11.462 6.352 1.503 1.00 0.00 H new ATOM 69 N SER A 503 -8.282 2.879 -3.325 1.00 0.00 N ATOM 70 CA SER A 503 -8.063 1.565 -3.892 1.00 0.00 C ATOM 71 C SER A 503 -6.788 0.943 -3.346 1.00 0.00 C ATOM 72 O SER A 503 -5.742 1.586 -3.313 1.00 0.00 O ATOM 73 CB SER A 503 -7.975 1.665 -5.414 1.00 0.00 C ATOM 74 OG SER A 503 -9.023 2.464 -5.942 1.00 0.00 O ATOM 0 H SER A 503 -7.634 3.597 -3.650 1.00 0.00 H new ATOM 0 HA SER A 503 -8.904 0.929 -3.615 1.00 0.00 H new ATOM 0 HB2 SER A 503 -7.013 2.091 -5.697 1.00 0.00 H new ATOM 0 HB3 SER A 503 -8.022 0.667 -5.849 1.00 0.00 H new ATOM 0 HG SER A 503 -8.939 2.511 -6.917 1.00 0.00 H new ATOM 80 N CYS A 504 -6.889 -0.300 -2.901 1.00 0.00 N ATOM 81 CA CYS A 504 -5.722 -1.059 -2.514 1.00 0.00 C ATOM 82 C CYS A 504 -4.816 -1.202 -3.723 1.00 0.00 C ATOM 83 O CYS A 504 -5.226 -1.735 -4.756 1.00 0.00 O ATOM 84 CB CYS A 504 -6.146 -2.428 -1.994 1.00 0.00 C ATOM 85 SG CYS A 504 -4.794 -3.460 -1.347 1.00 0.00 S ATOM 0 H CYS A 504 -7.772 -0.801 -2.801 1.00 0.00 H new ATOM 0 HA CYS A 504 -5.184 -0.545 -1.718 1.00 0.00 H new ATOM 0 HB2 CYS A 504 -6.884 -2.287 -1.205 1.00 0.00 H new ATOM 0 HB3 CYS A 504 -6.641 -2.969 -2.801 1.00 0.00 H new ATOM 0 HG CYS A 504 -5.267 -4.297 -0.472 1.00 0.00 H new ATOM 90 N VAL A 505 -3.595 -0.710 -3.589 1.00 0.00 N ATOM 91 CA VAL A 505 -2.657 -0.673 -4.702 1.00 0.00 C ATOM 92 C VAL A 505 -2.308 -2.082 -5.178 1.00 0.00 C ATOM 93 O VAL A 505 -1.804 -2.267 -6.288 1.00 0.00 O ATOM 94 CB VAL A 505 -1.368 0.104 -4.325 1.00 0.00 C ATOM 95 CG1 VAL A 505 -0.571 -0.637 -3.263 1.00 0.00 C ATOM 96 CG2 VAL A 505 -0.512 0.381 -5.553 1.00 0.00 C ATOM 0 H VAL A 505 -3.228 -0.329 -2.717 1.00 0.00 H new ATOM 0 HA VAL A 505 -3.146 -0.146 -5.522 1.00 0.00 H new ATOM 0 HB VAL A 505 -1.672 1.064 -3.907 1.00 0.00 H new ATOM 0 HG11 VAL A 505 0.327 -0.069 -3.019 1.00 0.00 H new ATOM 0 HG12 VAL A 505 -1.180 -0.755 -2.367 1.00 0.00 H new ATOM 0 HG13 VAL A 505 -0.287 -1.619 -3.641 1.00 0.00 H new ATOM 0 HG21 VAL A 505 0.384 0.927 -5.257 1.00 0.00 H new ATOM 0 HG22 VAL A 505 -0.225 -0.563 -6.017 1.00 0.00 H new ATOM 0 HG23 VAL A 505 -1.081 0.978 -6.266 1.00 0.00 H new ATOM 106 N ASN A 506 -2.592 -3.080 -4.348 1.00 0.00 N ATOM 107 CA ASN A 506 -2.287 -4.453 -4.707 1.00 0.00 C ATOM 108 C ASN A 506 -3.508 -5.190 -5.250 1.00 0.00 C ATOM 109 O ASN A 506 -3.379 -5.983 -6.185 1.00 0.00 O ATOM 110 CB ASN A 506 -1.687 -5.210 -3.519 1.00 0.00 C ATOM 111 CG ASN A 506 -1.389 -6.660 -3.855 1.00 0.00 C ATOM 112 OD1 ASN A 506 -0.397 -6.962 -4.514 1.00 0.00 O ATOM 113 ND2 ASN A 506 -2.222 -7.568 -3.370 1.00 0.00 N ATOM 0 H ASN A 506 -3.028 -2.963 -3.433 1.00 0.00 H new ATOM 0 HA ASN A 506 -1.547 -4.415 -5.506 1.00 0.00 H new ATOM 0 HB2 ASN A 506 -0.769 -4.716 -3.202 1.00 0.00 H new ATOM 0 HB3 ASN A 506 -2.378 -5.168 -2.677 1.00 0.00 H new ATOM 0 HD21 ASN A 506 -2.051 -8.559 -3.539 1.00 0.00 H new ATOM 0 HD22 ASN A 506 -3.035 -7.276 -2.827 1.00 0.00 H new ATOM 120 N CYS A 507 -4.696 -4.942 -4.700 1.00 0.00 N ATOM 121 CA CYS A 507 -5.858 -5.678 -5.165 1.00 0.00 C ATOM 122 C CYS A 507 -6.997 -4.762 -5.663 1.00 0.00 C ATOM 123 O CYS A 507 -7.190 -4.634 -6.875 1.00 0.00 O ATOM 124 CB CYS A 507 -6.330 -6.695 -4.108 1.00 0.00 C ATOM 125 SG CYS A 507 -7.138 -6.018 -2.621 1.00 0.00 S ATOM 0 H CYS A 507 -4.872 -4.263 -3.960 1.00 0.00 H new ATOM 0 HA CYS A 507 -5.545 -6.243 -6.043 1.00 0.00 H new ATOM 0 HB2 CYS A 507 -7.024 -7.386 -4.587 1.00 0.00 H new ATOM 0 HB3 CYS A 507 -5.467 -7.280 -3.790 1.00 0.00 H new ATOM 0 HG CYS A 507 -6.371 -5.116 -2.083 1.00 0.00 H new ATOM 130 N GLY A 508 -7.741 -4.110 -4.767 1.00 0.00 N ATOM 131 CA GLY A 508 -8.902 -3.338 -5.217 1.00 0.00 C ATOM 132 C GLY A 508 -9.383 -2.283 -4.229 1.00 0.00 C ATOM 133 O GLY A 508 -8.844 -2.151 -3.139 1.00 0.00 O ATOM 0 H GLY A 508 -7.571 -4.099 -3.761 1.00 0.00 H new ATOM 0 HA2 GLY A 508 -8.654 -2.849 -6.159 1.00 0.00 H new ATOM 0 HA3 GLY A 508 -9.722 -4.026 -5.422 1.00 0.00 H new ATOM 137 N ARG A 509 -10.421 -1.535 -4.637 1.00 0.00 N ATOM 138 CA ARG A 509 -11.012 -0.434 -3.847 1.00 0.00 C ATOM 139 C ARG A 509 -11.447 -0.844 -2.432 1.00 0.00 C ATOM 140 O ARG A 509 -11.864 0.000 -1.642 1.00 0.00 O ATOM 141 CB ARG A 509 -12.201 0.164 -4.595 1.00 0.00 C ATOM 142 CG ARG A 509 -13.367 -0.791 -4.760 1.00 0.00 C ATOM 143 CD ARG A 509 -14.428 -0.208 -5.674 1.00 0.00 C ATOM 144 NE ARG A 509 -14.955 1.069 -5.182 1.00 0.00 N ATOM 145 CZ ARG A 509 -16.254 1.352 -5.074 1.00 0.00 C ATOM 146 NH1 ARG A 509 -17.167 0.445 -5.400 1.00 0.00 N ATOM 147 NH2 ARG A 509 -16.641 2.552 -4.652 1.00 0.00 N ATOM 0 H ARG A 509 -10.882 -1.677 -5.536 1.00 0.00 H new ATOM 0 HA ARG A 509 -10.221 0.306 -3.724 1.00 0.00 H new ATOM 0 HB2 ARG A 509 -12.543 1.051 -4.063 1.00 0.00 H new ATOM 0 HB3 ARG A 509 -11.870 0.491 -5.581 1.00 0.00 H new ATOM 0 HG2 ARG A 509 -13.011 -1.737 -5.169 1.00 0.00 H new ATOM 0 HG3 ARG A 509 -13.803 -1.009 -3.785 1.00 0.00 H new ATOM 0 HD2 ARG A 509 -14.006 -0.064 -6.669 1.00 0.00 H new ATOM 0 HD3 ARG A 509 -15.247 -0.920 -5.775 1.00 0.00 H new ATOM 0 HE ARG A 509 -14.285 1.787 -4.905 1.00 0.00 H new ATOM 0 HH11 ARG A 509 -16.876 -0.474 -5.735 1.00 0.00 H new ATOM 0 HH12 ARG A 509 -18.159 0.667 -5.315 1.00 0.00 H new ATOM 0 HH21 ARG A 509 -15.944 3.257 -4.411 1.00 0.00 H new ATOM 0 HH22 ARG A 509 -17.635 2.768 -4.570 1.00 0.00 H new ATOM 161 N GLU A 510 -11.394 -2.137 -2.143 1.00 0.00 N ATOM 162 CA GLU A 510 -11.670 -2.674 -0.807 1.00 0.00 C ATOM 163 C GLU A 510 -10.726 -2.086 0.266 1.00 0.00 C ATOM 164 O GLU A 510 -10.816 -2.443 1.443 1.00 0.00 O ATOM 165 CB GLU A 510 -11.555 -4.201 -0.834 1.00 0.00 C ATOM 166 CG GLU A 510 -12.233 -4.896 0.339 1.00 0.00 C ATOM 167 CD GLU A 510 -13.722 -4.616 0.404 1.00 0.00 C ATOM 168 OE1 GLU A 510 -14.380 -4.626 -0.658 1.00 0.00 O ATOM 169 OE2 GLU A 510 -14.243 -4.406 1.521 1.00 0.00 O ATOM 0 H GLU A 510 -11.157 -2.852 -2.830 1.00 0.00 H new ATOM 0 HA GLU A 510 -12.685 -2.384 -0.535 1.00 0.00 H new ATOM 0 HB2 GLU A 510 -11.990 -4.571 -1.762 1.00 0.00 H new ATOM 0 HB3 GLU A 510 -10.500 -4.475 -0.845 1.00 0.00 H new ATOM 0 HG2 GLU A 510 -12.073 -5.971 0.261 1.00 0.00 H new ATOM 0 HG3 GLU A 510 -11.765 -4.571 1.268 1.00 0.00 H new ATOM 176 N ALA A 511 -9.810 -1.216 -0.164 1.00 0.00 N ATOM 177 CA ALA A 511 -8.799 -0.612 0.703 1.00 0.00 C ATOM 178 C ALA A 511 -9.373 -0.084 2.019 1.00 0.00 C ATOM 179 O ALA A 511 -10.537 0.315 2.104 1.00 0.00 O ATOM 180 CB ALA A 511 -8.094 0.514 -0.034 1.00 0.00 C ATOM 0 H ALA A 511 -9.750 -0.908 -1.135 1.00 0.00 H new ATOM 0 HA ALA A 511 -8.092 -1.402 0.958 1.00 0.00 H new ATOM 0 HB1 ALA A 511 -7.342 0.960 0.617 1.00 0.00 H new ATOM 0 HB2 ALA A 511 -7.612 0.118 -0.928 1.00 0.00 H new ATOM 0 HB3 ALA A 511 -8.822 1.273 -0.321 1.00 0.00 H new ATOM 186 N MET A 512 -8.519 -0.062 3.031 1.00 0.00 N ATOM 187 CA MET A 512 -8.913 0.348 4.375 1.00 0.00 C ATOM 188 C MET A 512 -7.697 0.754 5.213 1.00 0.00 C ATOM 189 O MET A 512 -7.802 1.601 6.099 1.00 0.00 O ATOM 190 CB MET A 512 -9.673 -0.784 5.075 1.00 0.00 C ATOM 191 CG MET A 512 -10.178 -0.412 6.462 1.00 0.00 C ATOM 192 SD MET A 512 -11.321 0.985 6.438 1.00 0.00 S ATOM 193 CE MET A 512 -11.645 1.186 8.190 1.00 0.00 C ATOM 0 H MET A 512 -7.537 -0.326 2.947 1.00 0.00 H new ATOM 0 HA MET A 512 -9.566 1.215 4.280 1.00 0.00 H new ATOM 0 HB2 MET A 512 -10.520 -1.079 4.456 1.00 0.00 H new ATOM 0 HB3 MET A 512 -9.020 -1.653 5.156 1.00 0.00 H new ATOM 0 HG2 MET A 512 -10.675 -1.275 6.906 1.00 0.00 H new ATOM 0 HG3 MET A 512 -9.328 -0.170 7.100 1.00 0.00 H new ATOM 0 HE1 MET A 512 -12.338 2.014 8.339 1.00 0.00 H new ATOM 0 HE2 MET A 512 -12.084 0.270 8.586 1.00 0.00 H new ATOM 0 HE3 MET A 512 -10.711 1.396 8.711 1.00 0.00 H new ATOM 203 N SER A 513 -6.538 0.180 4.913 1.00 0.00 N ATOM 204 CA SER A 513 -5.354 0.412 5.725 1.00 0.00 C ATOM 205 C SER A 513 -4.222 0.971 4.870 1.00 0.00 C ATOM 206 O SER A 513 -4.078 0.609 3.706 1.00 0.00 O ATOM 207 CB SER A 513 -4.925 -0.882 6.417 1.00 0.00 C ATOM 208 OG SER A 513 -5.972 -1.385 7.230 1.00 0.00 O ATOM 0 H SER A 513 -6.395 -0.445 4.119 1.00 0.00 H new ATOM 0 HA SER A 513 -5.594 1.148 6.492 1.00 0.00 H new ATOM 0 HB2 SER A 513 -4.648 -1.626 5.670 1.00 0.00 H new ATOM 0 HB3 SER A 513 -4.040 -0.698 7.027 1.00 0.00 H new ATOM 0 HG SER A 513 -5.680 -2.214 7.663 1.00 0.00 H new ATOM 214 N GLU A 514 -3.429 1.860 5.443 1.00 0.00 N ATOM 215 CA GLU A 514 -2.322 2.464 4.718 1.00 0.00 C ATOM 216 C GLU A 514 -1.003 1.810 5.116 1.00 0.00 C ATOM 217 O GLU A 514 -0.878 1.236 6.203 1.00 0.00 O ATOM 218 CB GLU A 514 -2.260 3.971 4.992 1.00 0.00 C ATOM 219 CG GLU A 514 -1.988 4.317 6.447 1.00 0.00 C ATOM 220 CD GLU A 514 -1.905 5.810 6.702 1.00 0.00 C ATOM 221 OE1 GLU A 514 -1.955 6.598 5.736 1.00 0.00 O ATOM 222 OE2 GLU A 514 -1.798 6.206 7.883 1.00 0.00 O ATOM 0 H GLU A 514 -3.530 2.180 6.406 1.00 0.00 H new ATOM 0 HA GLU A 514 -2.486 2.306 3.652 1.00 0.00 H new ATOM 0 HB2 GLU A 514 -1.481 4.412 4.371 1.00 0.00 H new ATOM 0 HB3 GLU A 514 -3.204 4.425 4.690 1.00 0.00 H new ATOM 0 HG2 GLU A 514 -2.777 3.892 7.068 1.00 0.00 H new ATOM 0 HG3 GLU A 514 -1.053 3.850 6.756 1.00 0.00 H new ATOM 229 N CYS A 515 -0.038 1.881 4.215 1.00 0.00 N ATOM 230 CA CYS A 515 1.315 1.434 4.491 1.00 0.00 C ATOM 231 C CYS A 515 1.987 2.400 5.445 1.00 0.00 C ATOM 232 O CYS A 515 2.010 3.602 5.213 1.00 0.00 O ATOM 233 CB CYS A 515 2.120 1.340 3.194 1.00 0.00 C ATOM 234 SG CYS A 515 3.929 1.417 3.421 1.00 0.00 S ATOM 0 H CYS A 515 -0.171 2.250 3.273 1.00 0.00 H new ATOM 0 HA CYS A 515 1.273 0.445 4.948 1.00 0.00 H new ATOM 0 HB2 CYS A 515 1.869 0.406 2.692 1.00 0.00 H new ATOM 0 HB3 CYS A 515 1.815 2.150 2.532 1.00 0.00 H new ATOM 0 HG CYS A 515 4.519 1.196 2.284 1.00 0.00 H new ATOM 239 N THR A 516 2.503 1.870 6.546 1.00 0.00 N ATOM 240 CA THR A 516 3.291 2.658 7.462 1.00 0.00 C ATOM 241 C THR A 516 4.674 2.870 6.864 1.00 0.00 C ATOM 242 O THR A 516 5.407 1.915 6.607 1.00 0.00 O ATOM 243 CB THR A 516 3.409 1.963 8.832 1.00 0.00 C ATOM 244 OG1 THR A 516 2.102 1.611 9.313 1.00 0.00 O ATOM 245 CG2 THR A 516 4.097 2.866 9.844 1.00 0.00 C ATOM 0 H THR A 516 2.385 0.895 6.820 1.00 0.00 H new ATOM 0 HA THR A 516 2.799 3.618 7.617 1.00 0.00 H new ATOM 0 HB THR A 516 4.010 1.062 8.707 1.00 0.00 H new ATOM 0 HG1 THR A 516 2.182 1.168 10.183 1.00 0.00 H new ATOM 0 HG21 THR A 516 4.167 2.351 10.802 1.00 0.00 H new ATOM 0 HG22 THR A 516 5.098 3.113 9.490 1.00 0.00 H new ATOM 0 HG23 THR A 516 3.519 3.782 9.966 1.00 0.00 H new ATOM 253 N GLY A 517 5.029 4.124 6.658 1.00 0.00 N ATOM 254 CA GLY A 517 6.237 4.440 5.930 1.00 0.00 C ATOM 255 C GLY A 517 5.991 5.510 4.895 1.00 0.00 C ATOM 256 O GLY A 517 6.749 6.480 4.796 1.00 0.00 O ATOM 0 H GLY A 517 4.500 4.934 6.983 1.00 0.00 H new ATOM 0 HA2 GLY A 517 7.006 4.775 6.626 1.00 0.00 H new ATOM 0 HA3 GLY A 517 6.616 3.541 5.444 1.00 0.00 H new ATOM 260 N CYS A 518 4.923 5.348 4.132 1.00 0.00 N ATOM 261 CA CYS A 518 4.530 6.360 3.174 1.00 0.00 C ATOM 262 C CYS A 518 3.040 6.634 3.320 1.00 0.00 C ATOM 263 O CYS A 518 2.333 5.888 3.981 1.00 0.00 O ATOM 264 CB CYS A 518 4.844 5.907 1.748 1.00 0.00 C ATOM 265 SG CYS A 518 3.830 4.492 1.198 1.00 0.00 S ATOM 0 H CYS A 518 4.317 4.528 4.159 1.00 0.00 H new ATOM 0 HA CYS A 518 5.092 7.273 3.370 1.00 0.00 H new ATOM 0 HB2 CYS A 518 4.688 6.743 1.066 1.00 0.00 H new ATOM 0 HB3 CYS A 518 5.898 5.636 1.684 1.00 0.00 H new ATOM 0 HG CYS A 518 3.973 3.506 2.033 1.00 0.00 H new ATOM 270 N HIS A 519 2.564 7.719 2.744 1.00 0.00 N ATOM 271 CA HIS A 519 1.133 7.965 2.712 1.00 0.00 C ATOM 272 C HIS A 519 0.698 8.300 1.303 1.00 0.00 C ATOM 273 O HIS A 519 -0.286 9.006 1.096 1.00 0.00 O ATOM 274 CB HIS A 519 0.746 9.090 3.671 1.00 0.00 C ATOM 275 CG HIS A 519 1.147 8.814 5.081 1.00 0.00 C ATOM 276 ND1 HIS A 519 0.296 8.285 6.027 1.00 0.00 N ATOM 277 CD2 HIS A 519 2.336 8.982 5.696 1.00 0.00 C ATOM 278 CE1 HIS A 519 0.946 8.144 7.164 1.00 0.00 C ATOM 279 NE2 HIS A 519 2.187 8.559 6.993 1.00 0.00 N ATOM 0 H HIS A 519 3.135 8.436 2.297 1.00 0.00 H new ATOM 0 HA HIS A 519 0.622 7.058 3.036 1.00 0.00 H new ATOM 0 HB2 HIS A 519 1.212 10.018 3.341 1.00 0.00 H new ATOM 0 HB3 HIS A 519 -0.332 9.242 3.628 1.00 0.00 H new ATOM 0 HD1 HIS A 519 -0.682 8.041 5.871 1.00 0.00 H new ATOM 0 HD2 HIS A 519 3.237 9.376 5.250 1.00 0.00 H new ATOM 0 HE1 HIS A 519 0.533 7.754 8.082 1.00 0.00 H new ATOM 288 N LYS A 520 1.442 7.801 0.326 1.00 0.00 N ATOM 289 CA LYS A 520 1.116 8.065 -1.061 1.00 0.00 C ATOM 290 C LYS A 520 0.166 7.008 -1.606 1.00 0.00 C ATOM 291 O LYS A 520 -0.594 7.277 -2.540 1.00 0.00 O ATOM 292 CB LYS A 520 2.380 8.135 -1.927 1.00 0.00 C ATOM 293 CG LYS A 520 3.178 6.840 -1.981 1.00 0.00 C ATOM 294 CD LYS A 520 4.166 6.839 -3.142 1.00 0.00 C ATOM 295 CE LYS A 520 3.441 6.954 -4.480 1.00 0.00 C ATOM 296 NZ LYS A 520 4.373 7.000 -5.637 1.00 0.00 N ATOM 0 H LYS A 520 2.266 7.218 0.469 1.00 0.00 H new ATOM 0 HA LYS A 520 0.620 9.035 -1.101 1.00 0.00 H new ATOM 0 HB2 LYS A 520 2.096 8.415 -2.941 1.00 0.00 H new ATOM 0 HB3 LYS A 520 3.023 8.928 -1.546 1.00 0.00 H new ATOM 0 HG2 LYS A 520 3.717 6.705 -1.043 1.00 0.00 H new ATOM 0 HG3 LYS A 520 2.496 5.995 -2.082 1.00 0.00 H new ATOM 0 HD2 LYS A 520 4.864 7.669 -3.030 1.00 0.00 H new ATOM 0 HD3 LYS A 520 4.755 5.922 -3.122 1.00 0.00 H new ATOM 0 HE2 LYS A 520 2.766 6.106 -4.596 1.00 0.00 H new ATOM 0 HE3 LYS A 520 2.826 7.854 -4.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 520 3.828 7.078 -6.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 520 5.001 7.824 -5.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 520 4.943 6.130 -5.658 1.00 0.00 H new ATOM 310 N VAL A 521 0.199 5.802 -1.037 1.00 0.00 N ATOM 311 CA VAL A 521 -0.629 4.702 -1.515 1.00 0.00 C ATOM 312 C VAL A 521 -1.378 4.049 -0.358 1.00 0.00 C ATOM 313 O VAL A 521 -0.986 4.178 0.801 1.00 0.00 O ATOM 314 CB VAL A 521 0.207 3.615 -2.235 1.00 0.00 C ATOM 315 CG1 VAL A 521 0.860 4.167 -3.493 1.00 0.00 C ATOM 316 CG2 VAL A 521 1.258 3.034 -1.297 1.00 0.00 C ATOM 0 H VAL A 521 0.793 5.565 -0.242 1.00 0.00 H new ATOM 0 HA VAL A 521 -1.335 5.131 -2.226 1.00 0.00 H new ATOM 0 HB VAL A 521 -0.471 2.815 -2.532 1.00 0.00 H new ATOM 0 HG11 VAL A 521 1.440 3.381 -3.977 1.00 0.00 H new ATOM 0 HG12 VAL A 521 0.089 4.522 -4.177 1.00 0.00 H new ATOM 0 HG13 VAL A 521 1.519 4.994 -3.228 1.00 0.00 H new ATOM 0 HG21 VAL A 521 1.834 2.272 -1.823 1.00 0.00 H new ATOM 0 HG22 VAL A 521 1.926 3.828 -0.963 1.00 0.00 H new ATOM 0 HG23 VAL A 521 0.767 2.586 -0.433 1.00 0.00 H new ATOM 326 N ASN A 522 -2.455 3.355 -0.684 1.00 0.00 N ATOM 327 CA ASN A 522 -3.251 2.670 0.325 1.00 0.00 C ATOM 328 C ASN A 522 -3.434 1.201 -0.024 1.00 0.00 C ATOM 329 O ASN A 522 -3.325 0.798 -1.182 1.00 0.00 O ATOM 330 CB ASN A 522 -4.626 3.329 0.512 1.00 0.00 C ATOM 331 CG ASN A 522 -4.999 4.273 -0.611 1.00 0.00 C ATOM 332 OD1 ASN A 522 -4.795 5.481 -0.514 1.00 0.00 O ATOM 333 ND2 ASN A 522 -5.519 3.727 -1.693 1.00 0.00 N ATOM 0 H ASN A 522 -2.800 3.250 -1.638 1.00 0.00 H new ATOM 0 HA ASN A 522 -2.702 2.748 1.263 1.00 0.00 H new ATOM 0 HB2 ASN A 522 -5.386 2.551 0.590 1.00 0.00 H new ATOM 0 HB3 ASN A 522 -4.633 3.877 1.454 1.00 0.00 H new ATOM 0 HD21 ASN A 522 -5.768 4.312 -2.490 1.00 0.00 H new ATOM 0 HD22 ASN A 522 -5.672 2.719 -1.733 1.00 0.00 H new ATOM 340 N TYR A 523 -3.704 0.419 1.007 1.00 0.00 N ATOM 341 CA TYR A 523 -3.929 -1.008 0.869 1.00 0.00 C ATOM 342 C TYR A 523 -5.250 -1.360 1.530 1.00 0.00 C ATOM 343 O TYR A 523 -5.982 -0.475 1.975 1.00 0.00 O ATOM 344 CB TYR A 523 -2.810 -1.820 1.533 1.00 0.00 C ATOM 345 CG TYR A 523 -1.438 -1.653 0.916 1.00 0.00 C ATOM 346 CD1 TYR A 523 -0.634 -0.568 1.233 1.00 0.00 C ATOM 347 CD2 TYR A 523 -0.942 -2.596 0.026 1.00 0.00 C ATOM 348 CE1 TYR A 523 0.627 -0.429 0.686 1.00 0.00 C ATOM 349 CE2 TYR A 523 0.317 -2.463 -0.527 1.00 0.00 C ATOM 350 CZ TYR A 523 1.096 -1.376 -0.195 1.00 0.00 C ATOM 351 OH TYR A 523 2.354 -1.241 -0.731 1.00 0.00 O ATOM 0 H TYR A 523 -3.773 0.758 1.967 1.00 0.00 H new ATOM 0 HA TYR A 523 -3.945 -1.253 -0.193 1.00 0.00 H new ATOM 0 HB2 TYR A 523 -2.754 -1.539 2.585 1.00 0.00 H new ATOM 0 HB3 TYR A 523 -3.080 -2.876 1.499 1.00 0.00 H new ATOM 0 HD1 TYR A 523 -1.000 0.181 1.919 1.00 0.00 H new ATOM 0 HD2 TYR A 523 -1.551 -3.448 -0.239 1.00 0.00 H new ATOM 0 HE1 TYR A 523 1.242 0.419 0.949 1.00 0.00 H new ATOM 0 HE2 TYR A 523 0.689 -3.207 -1.216 1.00 0.00 H new ATOM 0 HH TYR A 523 2.446 -1.837 -1.504 1.00 0.00 H new ATOM 361 N CYS A 524 -5.535 -2.642 1.644 1.00 0.00 N ATOM 362 CA CYS A 524 -6.762 -3.082 2.277 1.00 0.00 C ATOM 363 C CYS A 524 -6.431 -3.786 3.583 1.00 0.00 C ATOM 364 O CYS A 524 -7.111 -3.611 4.596 1.00 0.00 O ATOM 365 CB CYS A 524 -7.533 -4.024 1.353 1.00 0.00 C ATOM 366 SG CYS A 524 -6.689 -5.609 1.044 1.00 0.00 S ATOM 0 H CYS A 524 -4.935 -3.395 1.308 1.00 0.00 H new ATOM 0 HA CYS A 524 -7.389 -2.214 2.481 1.00 0.00 H new ATOM 0 HB2 CYS A 524 -8.512 -4.224 1.789 1.00 0.00 H new ATOM 0 HB3 CYS A 524 -7.704 -3.523 0.400 1.00 0.00 H new ATOM 0 HG CYS A 524 -6.779 -5.910 -0.217 1.00 0.00 H new ATOM 371 N SER A 525 -5.360 -4.565 3.545 1.00 0.00 N ATOM 372 CA SER A 525 -4.931 -5.370 4.671 1.00 0.00 C ATOM 373 C SER A 525 -3.409 -5.416 4.709 1.00 0.00 C ATOM 374 O SER A 525 -2.754 -4.959 3.769 1.00 0.00 O ATOM 375 CB SER A 525 -5.501 -6.788 4.536 1.00 0.00 C ATOM 376 OG SER A 525 -5.326 -7.285 3.216 1.00 0.00 O ATOM 0 H SER A 525 -4.762 -4.654 2.724 1.00 0.00 H new ATOM 0 HA SER A 525 -5.297 -4.930 5.598 1.00 0.00 H new ATOM 0 HB2 SER A 525 -5.007 -7.451 5.246 1.00 0.00 H new ATOM 0 HB3 SER A 525 -6.561 -6.783 4.789 1.00 0.00 H new ATOM 0 HG SER A 525 -5.949 -6.831 2.610 1.00 0.00 H new ATOM 382 N THR A 526 -2.847 -5.969 5.771 1.00 0.00 N ATOM 383 CA THR A 526 -1.402 -6.101 5.880 1.00 0.00 C ATOM 384 C THR A 526 -0.884 -7.152 4.894 1.00 0.00 C ATOM 385 O THR A 526 0.276 -7.114 4.477 1.00 0.00 O ATOM 386 CB THR A 526 -0.988 -6.472 7.320 1.00 0.00 C ATOM 387 OG1 THR A 526 -1.555 -5.531 8.241 1.00 0.00 O ATOM 388 CG2 THR A 526 0.528 -6.482 7.475 1.00 0.00 C ATOM 0 H THR A 526 -3.367 -6.333 6.569 1.00 0.00 H new ATOM 0 HA THR A 526 -0.956 -5.137 5.633 1.00 0.00 H new ATOM 0 HB THR A 526 -1.361 -7.474 7.532 1.00 0.00 H new ATOM 0 HG1 THR A 526 -1.293 -5.769 9.155 1.00 0.00 H new ATOM 0 HG21 THR A 526 0.787 -6.747 8.500 1.00 0.00 H new ATOM 0 HG22 THR A 526 0.959 -7.213 6.791 1.00 0.00 H new ATOM 0 HG23 THR A 526 0.924 -5.493 7.245 1.00 0.00 H new ATOM 396 N PHE A 527 -1.759 -8.073 4.502 1.00 0.00 N ATOM 397 CA PHE A 527 -1.399 -9.120 3.556 1.00 0.00 C ATOM 398 C PHE A 527 -0.955 -8.534 2.216 1.00 0.00 C ATOM 399 O PHE A 527 0.112 -8.888 1.712 1.00 0.00 O ATOM 400 CB PHE A 527 -2.583 -10.071 3.351 1.00 0.00 C ATOM 401 CG PHE A 527 -2.404 -11.004 2.188 1.00 0.00 C ATOM 402 CD1 PHE A 527 -1.644 -12.155 2.311 1.00 0.00 C ATOM 403 CD2 PHE A 527 -2.984 -10.715 0.965 1.00 0.00 C ATOM 404 CE1 PHE A 527 -1.468 -13.003 1.236 1.00 0.00 C ATOM 405 CE2 PHE A 527 -2.808 -11.557 -0.116 1.00 0.00 C ATOM 406 CZ PHE A 527 -2.049 -12.704 0.021 1.00 0.00 C ATOM 0 H PHE A 527 -2.725 -8.114 4.827 1.00 0.00 H new ATOM 0 HA PHE A 527 -0.558 -9.675 3.972 1.00 0.00 H new ATOM 0 HB2 PHE A 527 -2.730 -10.657 4.258 1.00 0.00 H new ATOM 0 HB3 PHE A 527 -3.489 -9.484 3.200 1.00 0.00 H new ATOM 0 HD1 PHE A 527 -1.184 -12.392 3.259 1.00 0.00 H new ATOM 0 HD2 PHE A 527 -3.581 -9.822 0.855 1.00 0.00 H new ATOM 0 HE1 PHE A 527 -0.876 -13.900 1.346 1.00 0.00 H new ATOM 0 HE2 PHE A 527 -3.263 -11.319 -1.066 1.00 0.00 H new ATOM 0 HZ PHE A 527 -1.911 -13.365 -0.822 1.00 0.00 H new ATOM 416 N CYS A 528 -1.747 -7.626 1.648 1.00 0.00 N ATOM 417 CA CYS A 528 -1.358 -6.988 0.395 1.00 0.00 C ATOM 418 C CYS A 528 -0.116 -6.134 0.618 1.00 0.00 C ATOM 419 O CYS A 528 0.746 -6.039 -0.248 1.00 0.00 O ATOM 420 CB CYS A 528 -2.476 -6.126 -0.195 1.00 0.00 C ATOM 421 SG CYS A 528 -3.892 -7.024 -0.922 1.00 0.00 S ATOM 0 H CYS A 528 -2.644 -7.321 2.027 1.00 0.00 H new ATOM 0 HA CYS A 528 -1.147 -7.782 -0.322 1.00 0.00 H new ATOM 0 HB2 CYS A 528 -2.853 -5.470 0.590 1.00 0.00 H new ATOM 0 HB3 CYS A 528 -2.045 -5.486 -0.965 1.00 0.00 H new ATOM 0 HG CYS A 528 -4.988 -6.663 -0.324 1.00 0.00 H new ATOM 426 N GLN A 529 -0.040 -5.517 1.795 1.00 0.00 N ATOM 427 CA GLN A 529 1.073 -4.636 2.142 1.00 0.00 C ATOM 428 C GLN A 529 2.404 -5.380 2.036 1.00 0.00 C ATOM 429 O GLN A 529 3.355 -4.887 1.427 1.00 0.00 O ATOM 430 CB GLN A 529 0.876 -4.088 3.566 1.00 0.00 C ATOM 431 CG GLN A 529 2.166 -3.688 4.268 1.00 0.00 C ATOM 432 CD GLN A 529 2.504 -2.230 4.074 1.00 0.00 C ATOM 433 OE1 GLN A 529 2.094 -1.388 4.871 1.00 0.00 O ATOM 434 NE2 GLN A 529 3.245 -1.922 3.021 1.00 0.00 N ATOM 0 H GLN A 529 -0.741 -5.612 2.529 1.00 0.00 H new ATOM 0 HA GLN A 529 1.094 -3.803 1.439 1.00 0.00 H new ATOM 0 HB2 GLN A 529 0.217 -3.221 3.521 1.00 0.00 H new ATOM 0 HB3 GLN A 529 0.369 -4.843 4.166 1.00 0.00 H new ATOM 0 HG2 GLN A 529 2.075 -3.897 5.334 1.00 0.00 H new ATOM 0 HG3 GLN A 529 2.985 -4.300 3.891 1.00 0.00 H new ATOM 0 HE21 GLN A 529 3.562 -2.656 2.388 1.00 0.00 H new ATOM 0 HE22 GLN A 529 3.499 -0.950 2.843 1.00 0.00 H new ATOM 443 N ARG A 530 2.460 -6.564 2.636 1.00 0.00 N ATOM 444 CA ARG A 530 3.679 -7.364 2.623 1.00 0.00 C ATOM 445 C ARG A 530 3.895 -7.983 1.242 1.00 0.00 C ATOM 446 O ARG A 530 5.025 -8.194 0.806 1.00 0.00 O ATOM 447 CB ARG A 530 3.634 -8.444 3.706 1.00 0.00 C ATOM 448 CG ARG A 530 4.991 -9.068 4.002 1.00 0.00 C ATOM 449 CD ARG A 530 4.883 -10.194 5.017 1.00 0.00 C ATOM 450 NE ARG A 530 4.220 -11.370 4.461 1.00 0.00 N ATOM 451 CZ ARG A 530 3.548 -12.263 5.183 1.00 0.00 C ATOM 452 NH1 ARG A 530 3.363 -12.069 6.485 1.00 0.00 N ATOM 453 NH2 ARG A 530 3.036 -13.337 4.593 1.00 0.00 N ATOM 0 H ARG A 530 1.679 -6.990 3.135 1.00 0.00 H new ATOM 0 HA ARG A 530 4.523 -6.709 2.841 1.00 0.00 H new ATOM 0 HB2 ARG A 530 3.235 -8.011 4.623 1.00 0.00 H new ATOM 0 HB3 ARG A 530 2.943 -9.228 3.397 1.00 0.00 H new ATOM 0 HG2 ARG A 530 5.425 -9.451 3.078 1.00 0.00 H new ATOM 0 HG3 ARG A 530 5.669 -8.302 4.379 1.00 0.00 H new ATOM 0 HD2 ARG A 530 5.880 -10.469 5.361 1.00 0.00 H new ATOM 0 HD3 ARG A 530 4.330 -9.844 5.889 1.00 0.00 H new ATOM 0 HE ARG A 530 4.276 -11.517 3.453 1.00 0.00 H new ATOM 0 HH11 ARG A 530 3.737 -11.233 6.934 1.00 0.00 H new ATOM 0 HH12 ARG A 530 2.847 -12.756 7.035 1.00 0.00 H new ATOM 0 HH21 ARG A 530 3.159 -13.475 3.590 1.00 0.00 H new ATOM 0 HH22 ARG A 530 2.520 -14.024 5.143 1.00 0.00 H new ATOM 467 N LYS A 531 2.793 -8.259 0.558 1.00 0.00 N ATOM 468 CA LYS A 531 2.834 -8.880 -0.758 1.00 0.00 C ATOM 469 C LYS A 531 3.379 -7.897 -1.795 1.00 0.00 C ATOM 470 O LYS A 531 4.206 -8.255 -2.634 1.00 0.00 O ATOM 471 CB LYS A 531 1.420 -9.355 -1.125 1.00 0.00 C ATOM 472 CG LYS A 531 1.319 -10.214 -2.380 1.00 0.00 C ATOM 473 CD LYS A 531 1.232 -9.376 -3.645 1.00 0.00 C ATOM 474 CE LYS A 531 0.940 -10.232 -4.865 1.00 0.00 C ATOM 475 NZ LYS A 531 0.690 -9.400 -6.071 1.00 0.00 N ATOM 0 H LYS A 531 1.852 -8.060 0.897 1.00 0.00 H new ATOM 0 HA LYS A 531 3.504 -9.740 -0.743 1.00 0.00 H new ATOM 0 HB2 LYS A 531 1.017 -9.921 -0.285 1.00 0.00 H new ATOM 0 HB3 LYS A 531 0.784 -8.479 -1.254 1.00 0.00 H new ATOM 0 HG2 LYS A 531 2.188 -10.870 -2.440 1.00 0.00 H new ATOM 0 HG3 LYS A 531 0.440 -10.855 -2.310 1.00 0.00 H new ATOM 0 HD2 LYS A 531 0.450 -8.625 -3.531 1.00 0.00 H new ATOM 0 HD3 LYS A 531 2.170 -8.840 -3.792 1.00 0.00 H new ATOM 0 HE2 LYS A 531 1.781 -10.900 -5.051 1.00 0.00 H new ATOM 0 HE3 LYS A 531 0.071 -10.860 -4.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 531 -0.005 -9.875 -6.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 531 0.320 -8.472 -5.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 531 1.580 -9.270 -6.594 1.00 0.00 H new ATOM 489 N ASP A 532 2.924 -6.653 -1.714 1.00 0.00 N ATOM 490 CA ASP A 532 3.376 -5.588 -2.604 1.00 0.00 C ATOM 491 C ASP A 532 4.751 -5.067 -2.188 1.00 0.00 C ATOM 492 O ASP A 532 5.428 -4.381 -2.954 1.00 0.00 O ATOM 493 CB ASP A 532 2.358 -4.442 -2.574 1.00 0.00 C ATOM 494 CG ASP A 532 2.647 -3.353 -3.590 1.00 0.00 C ATOM 495 OD1 ASP A 532 2.620 -3.647 -4.804 1.00 0.00 O ATOM 496 OD2 ASP A 532 2.868 -2.195 -3.177 1.00 0.00 O ATOM 0 H ASP A 532 2.230 -6.352 -1.029 1.00 0.00 H new ATOM 0 HA ASP A 532 3.459 -5.990 -3.614 1.00 0.00 H new ATOM 0 HB2 ASP A 532 1.362 -4.845 -2.758 1.00 0.00 H new ATOM 0 HB3 ASP A 532 2.345 -4.004 -1.576 1.00 0.00 H new ATOM 501 N TRP A 533 5.180 -5.471 -0.996 1.00 0.00 N ATOM 502 CA TRP A 533 6.403 -4.950 -0.379 1.00 0.00 C ATOM 503 C TRP A 533 7.648 -5.208 -1.228 1.00 0.00 C ATOM 504 O TRP A 533 8.617 -4.467 -1.154 1.00 0.00 O ATOM 505 CB TRP A 533 6.603 -5.551 1.014 1.00 0.00 C ATOM 506 CG TRP A 533 7.728 -4.906 1.759 1.00 0.00 C ATOM 507 CD1 TRP A 533 8.899 -5.488 2.147 1.00 0.00 C ATOM 508 CD2 TRP A 533 7.799 -3.538 2.176 1.00 0.00 C ATOM 509 NE1 TRP A 533 9.693 -4.566 2.785 1.00 0.00 N ATOM 510 CE2 TRP A 533 9.040 -3.364 2.816 1.00 0.00 C ATOM 511 CE3 TRP A 533 6.934 -2.443 2.073 1.00 0.00 C ATOM 512 CZ2 TRP A 533 9.439 -2.142 3.345 1.00 0.00 C ATOM 513 CZ3 TRP A 533 7.331 -1.230 2.601 1.00 0.00 C ATOM 514 CH2 TRP A 533 8.576 -1.088 3.228 1.00 0.00 C ATOM 0 H TRP A 533 4.694 -6.166 -0.429 1.00 0.00 H new ATOM 0 HA TRP A 533 6.273 -3.871 -0.301 1.00 0.00 H new ATOM 0 HB2 TRP A 533 5.683 -5.444 1.588 1.00 0.00 H new ATOM 0 HB3 TRP A 533 6.798 -6.619 0.921 1.00 0.00 H new ATOM 0 HD1 TRP A 533 9.163 -6.521 1.978 1.00 0.00 H new ATOM 0 HE1 TRP A 533 10.619 -4.748 3.173 1.00 0.00 H new ATOM 0 HE3 TRP A 533 5.974 -2.544 1.590 1.00 0.00 H new ATOM 0 HZ2 TRP A 533 10.397 -2.029 3.831 1.00 0.00 H new ATOM 0 HZ3 TRP A 533 6.672 -0.378 2.529 1.00 0.00 H new ATOM 0 HH2 TRP A 533 8.860 -0.126 3.627 1.00 0.00 H new ATOM 525 N LYS A 534 7.615 -6.240 -2.043 1.00 0.00 N ATOM 526 CA LYS A 534 8.790 -6.628 -2.821 1.00 0.00 C ATOM 527 C LYS A 534 9.111 -5.591 -3.890 1.00 0.00 C ATOM 528 O LYS A 534 10.278 -5.376 -4.214 1.00 0.00 O ATOM 529 CB LYS A 534 8.596 -8.012 -3.429 1.00 0.00 C ATOM 530 CG LYS A 534 8.327 -9.082 -2.387 1.00 0.00 C ATOM 531 CD LYS A 534 8.018 -10.422 -3.027 1.00 0.00 C ATOM 532 CE LYS A 534 7.751 -11.483 -1.973 1.00 0.00 C ATOM 533 NZ LYS A 534 7.315 -12.765 -2.581 1.00 0.00 N ATOM 0 H LYS A 534 6.795 -6.829 -2.190 1.00 0.00 H new ATOM 0 HA LYS A 534 9.645 -6.673 -2.147 1.00 0.00 H new ATOM 0 HB2 LYS A 534 7.765 -7.981 -4.133 1.00 0.00 H new ATOM 0 HB3 LYS A 534 9.486 -8.281 -3.998 1.00 0.00 H new ATOM 0 HG2 LYS A 534 9.195 -9.181 -1.735 1.00 0.00 H new ATOM 0 HG3 LYS A 534 7.490 -8.777 -1.759 1.00 0.00 H new ATOM 0 HD2 LYS A 534 7.150 -10.326 -3.679 1.00 0.00 H new ATOM 0 HD3 LYS A 534 8.854 -10.730 -3.654 1.00 0.00 H new ATOM 0 HE2 LYS A 534 8.654 -11.648 -1.386 1.00 0.00 H new ATOM 0 HE3 LYS A 534 6.984 -11.127 -1.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 534 7.142 -13.464 -1.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 534 6.439 -12.613 -3.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 534 8.058 -13.117 -3.218 1.00 0.00 H new ATOM 547 N ASP A 535 8.101 -4.936 -4.424 1.00 0.00 N ATOM 548 CA ASP A 535 8.342 -3.790 -5.293 1.00 0.00 C ATOM 549 C ASP A 535 8.321 -2.525 -4.478 1.00 0.00 C ATOM 550 O ASP A 535 9.098 -1.608 -4.672 1.00 0.00 O ATOM 551 CB ASP A 535 7.266 -3.683 -6.361 1.00 0.00 C ATOM 552 CG ASP A 535 7.539 -2.585 -7.367 1.00 0.00 C ATOM 553 OD1 ASP A 535 8.339 -2.811 -8.299 1.00 0.00 O ATOM 554 OD2 ASP A 535 6.935 -1.503 -7.248 1.00 0.00 O ATOM 0 H ASP A 535 7.118 -5.168 -4.279 1.00 0.00 H new ATOM 0 HA ASP A 535 9.313 -3.927 -5.769 1.00 0.00 H new ATOM 0 HB2 ASP A 535 7.185 -4.636 -6.884 1.00 0.00 H new ATOM 0 HB3 ASP A 535 6.304 -3.499 -5.883 1.00 0.00 H new ATOM 559 N HIS A 536 7.423 -2.504 -3.544 1.00 0.00 N ATOM 560 CA HIS A 536 7.118 -1.305 -2.825 1.00 0.00 C ATOM 561 C HIS A 536 8.281 -0.874 -1.940 1.00 0.00 C ATOM 562 O HIS A 536 8.482 0.305 -1.736 1.00 0.00 O ATOM 563 CB HIS A 536 5.852 -1.508 -1.998 1.00 0.00 C ATOM 564 CG HIS A 536 5.343 -0.265 -1.356 1.00 0.00 C ATOM 565 ND1 HIS A 536 4.861 0.819 -2.064 1.00 0.00 N ATOM 566 CD2 HIS A 536 5.233 0.057 -0.044 1.00 0.00 C ATOM 567 CE1 HIS A 536 4.483 1.748 -1.176 1.00 0.00 C ATOM 568 NE2 HIS A 536 4.686 1.317 0.045 1.00 0.00 N ATOM 0 H HIS A 536 6.879 -3.318 -3.257 1.00 0.00 H new ATOM 0 HA HIS A 536 6.948 -0.505 -3.546 1.00 0.00 H new ATOM 0 HB2 HIS A 536 5.073 -1.919 -2.640 1.00 0.00 H new ATOM 0 HB3 HIS A 536 6.051 -2.249 -1.224 1.00 0.00 H new ATOM 0 HD1 HIS A 536 4.803 0.898 -3.079 1.00 0.00 H new ATOM 0 HD2 HIS A 536 5.524 -0.567 0.788 1.00 0.00 H new ATOM 0 HE1 HIS A 536 4.070 2.713 -1.430 1.00 0.00 H new ATOM 576 N GLN A 537 9.045 -1.826 -1.418 1.00 0.00 N ATOM 577 CA GLN A 537 10.141 -1.495 -0.502 1.00 0.00 C ATOM 578 C GLN A 537 11.168 -0.568 -1.154 1.00 0.00 C ATOM 579 O GLN A 537 11.688 0.339 -0.505 1.00 0.00 O ATOM 580 CB GLN A 537 10.829 -2.759 0.019 1.00 0.00 C ATOM 581 CG GLN A 537 11.484 -3.596 -1.066 1.00 0.00 C ATOM 582 CD GLN A 537 12.068 -4.885 -0.529 1.00 0.00 C ATOM 583 OE1 GLN A 537 13.242 -4.947 -0.168 1.00 0.00 O ATOM 584 NE2 GLN A 537 11.246 -5.918 -0.457 1.00 0.00 N ATOM 0 H GLN A 537 8.932 -2.822 -1.607 1.00 0.00 H new ATOM 0 HA GLN A 537 9.698 -0.966 0.342 1.00 0.00 H new ATOM 0 HB2 GLN A 537 11.585 -2.474 0.750 1.00 0.00 H new ATOM 0 HB3 GLN A 537 10.094 -3.371 0.542 1.00 0.00 H new ATOM 0 HG2 GLN A 537 10.748 -3.827 -1.836 1.00 0.00 H new ATOM 0 HG3 GLN A 537 12.273 -3.014 -1.543 1.00 0.00 H new ATOM 0 HE21 GLN A 537 10.279 -5.823 -0.768 1.00 0.00 H new ATOM 0 HE22 GLN A 537 11.579 -6.810 -0.091 1.00 0.00 H new ATOM 593 N HIS A 538 11.452 -0.778 -2.435 1.00 0.00 N ATOM 594 CA HIS A 538 12.427 0.055 -3.123 1.00 0.00 C ATOM 595 C HIS A 538 11.820 1.408 -3.482 1.00 0.00 C ATOM 596 O HIS A 538 12.548 2.371 -3.730 1.00 0.00 O ATOM 597 CB HIS A 538 13.016 -0.640 -4.370 1.00 0.00 C ATOM 598 CG HIS A 538 12.150 -0.630 -5.599 1.00 0.00 C ATOM 599 ND1 HIS A 538 12.082 0.470 -6.420 1.00 0.00 N ATOM 600 CD2 HIS A 538 11.351 -1.600 -6.101 1.00 0.00 C ATOM 601 CE1 HIS A 538 11.251 0.144 -7.393 1.00 0.00 C ATOM 602 NE2 HIS A 538 10.785 -1.102 -7.244 1.00 0.00 N ATOM 0 H HIS A 538 11.028 -1.506 -3.009 1.00 0.00 H new ATOM 0 HA HIS A 538 13.256 0.219 -2.435 1.00 0.00 H new ATOM 0 HB2 HIS A 538 13.965 -0.162 -4.614 1.00 0.00 H new ATOM 0 HB3 HIS A 538 13.237 -1.676 -4.114 1.00 0.00 H new ATOM 0 HD2 HIS A 538 11.190 -2.581 -5.680 1.00 0.00 H new ATOM 0 HE1 HIS A 538 10.981 0.800 -8.207 1.00 0.00 H new ATOM 0 HE2 HIS A 538 10.134 -1.587 -7.862 1.00 0.00 H new ATOM 610 N ILE A 539 10.494 1.495 -3.496 1.00 0.00 N ATOM 611 CA ILE A 539 9.840 2.764 -3.783 1.00 0.00 C ATOM 612 C ILE A 539 9.539 3.525 -2.483 1.00 0.00 C ATOM 613 O ILE A 539 9.766 4.733 -2.394 1.00 0.00 O ATOM 614 CB ILE A 539 8.550 2.562 -4.644 1.00 0.00 C ATOM 615 CG1 ILE A 539 7.280 2.369 -3.807 1.00 0.00 C ATOM 616 CG2 ILE A 539 8.720 1.382 -5.583 1.00 0.00 C ATOM 617 CD1 ILE A 539 6.550 3.660 -3.489 1.00 0.00 C ATOM 0 H ILE A 539 9.861 0.716 -3.315 1.00 0.00 H new ATOM 0 HA ILE A 539 10.526 3.370 -4.375 1.00 0.00 H new ATOM 0 HB ILE A 539 8.421 3.483 -5.212 1.00 0.00 H new ATOM 0 HG12 ILE A 539 6.603 1.702 -4.341 1.00 0.00 H new ATOM 0 HG13 ILE A 539 7.544 1.873 -2.873 1.00 0.00 H new ATOM 0 HG21 ILE A 539 7.814 1.255 -6.175 1.00 0.00 H new ATOM 0 HG22 ILE A 539 9.565 1.564 -6.247 1.00 0.00 H new ATOM 0 HG23 ILE A 539 8.904 0.478 -5.002 1.00 0.00 H new ATOM 0 HD11 ILE A 539 5.663 3.440 -2.895 1.00 0.00 H new ATOM 0 HD12 ILE A 539 7.209 4.321 -2.926 1.00 0.00 H new ATOM 0 HD13 ILE A 539 6.253 4.148 -4.417 1.00 0.00 H new ATOM 629 N CYS A 540 9.016 2.803 -1.498 1.00 0.00 N ATOM 630 CA CYS A 540 8.635 3.381 -0.220 1.00 0.00 C ATOM 631 C CYS A 540 9.805 4.122 0.426 1.00 0.00 C ATOM 632 O CYS A 540 10.878 3.564 0.674 1.00 0.00 O ATOM 633 CB CYS A 540 8.154 2.271 0.716 1.00 0.00 C ATOM 634 SG CYS A 540 7.122 2.861 2.097 1.00 0.00 S ATOM 0 H CYS A 540 8.845 1.800 -1.566 1.00 0.00 H new ATOM 0 HA CYS A 540 7.833 4.099 -0.395 1.00 0.00 H new ATOM 0 HB2 CYS A 540 7.586 1.542 0.137 1.00 0.00 H new ATOM 0 HB3 CYS A 540 9.022 1.750 1.121 1.00 0.00 H new ATOM 0 HG CYS A 540 6.033 3.395 1.628 1.00 0.00 H new ATOM 639 N GLY A 541 9.565 5.391 0.673 1.00 0.00 N ATOM 640 CA GLY A 541 10.581 6.258 1.223 1.00 0.00 C ATOM 641 C GLY A 541 10.445 7.647 0.666 1.00 0.00 C ATOM 642 O GLY A 541 10.670 8.641 1.359 1.00 0.00 O ATOM 0 H GLY A 541 8.669 5.847 0.500 1.00 0.00 H new ATOM 0 HA2 GLY A 541 10.495 6.285 2.309 1.00 0.00 H new ATOM 0 HA3 GLY A 541 11.570 5.862 0.991 1.00 0.00 H new