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 -138:sc= 1.46 USER MOD Set 1.2: A 518 CYS SG : rot 13:sc= -1.93! USER MOD Set 1.3: A 536 HIS : no HD1:sc= -0.864 K(o=-0.83,f=-2) USER MOD Set 1.4: A 540 CYS SG : rot 51:sc= 0.506 USER MOD Set 2.1: A 504 CYS SG : rot -142:sc= -1.02 USER MOD Set 2.2: A 506 ASN : amide:sc= 2.13 K(o=6,f=-7.1!) USER MOD Set 2.3: A 507 CYS SG : rot 147:sc= 2.07 USER MOD Set 2.4: A 524 CYS SG : rot -44:sc= 0.827 USER MOD Set 2.5: A 528 CYS SG : rot -137:sc= 0.935 USER MOD Set 2.6: A 531 LYS NZ :NH3+ 166:sc= 1.09 (180deg=-0.473) USER MOD Single : A 502 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 503 SER OG : rot 38:sc= 0.0273 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= 1.07 K(o=1.1,f=-4.4!) USER MOD Single : A 520 LYS NZ :NH3+ 178:sc= -3.26! (180deg=-3.3!) USER MOD Single : A 522 ASN : amide:sc= -0.0857 K(o=-0.086,f=-1.1) USER MOD Single : A 523 TYR OH : rot 12:sc= 1.22 USER MOD Single : A 525 SER OG : rot 180:sc=0.000478 USER MOD Single : A 526 THR OG1 : rot 180:sc= 0 USER MOD Single : A 529 GLN : amide:sc= -3.11! C(o=-3.1!,f=-6.5!) USER MOD Single : A 534 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 537 GLN : amide:sc= -0.783 K(o=-0.78,f=-0.048) USER MOD Single : A 538 HIS : no HD1:sc= -1.95 K(o=-1.9,f=-5.1!) USER MOD ----------------------------------------------------------------- ATOM 52 N GLN A 502 -10.343 5.096 -1.303 1.00 0.00 N ATOM 53 CA GLN A 502 -9.026 4.619 -1.670 1.00 0.00 C ATOM 54 C GLN A 502 -9.147 3.221 -2.262 1.00 0.00 C ATOM 55 O GLN A 502 -10.137 2.527 -2.030 1.00 0.00 O ATOM 56 CB GLN A 502 -8.089 4.625 -0.460 1.00 0.00 C ATOM 57 CG GLN A 502 -8.657 3.921 0.761 1.00 0.00 C ATOM 58 CD GLN A 502 -7.762 4.054 1.973 1.00 0.00 C ATOM 59 OE1 GLN A 502 -6.900 3.212 2.232 1.00 0.00 O ATOM 60 NE2 GLN A 502 -7.944 5.133 2.711 1.00 0.00 N ATOM 0 HA GLN A 502 -8.596 5.286 -2.418 1.00 0.00 H new ATOM 0 HB2 GLN A 502 -7.149 4.148 -0.738 1.00 0.00 H new ATOM 0 HB3 GLN A 502 -7.857 5.657 -0.197 1.00 0.00 H new ATOM 0 HG2 GLN A 502 -9.639 4.334 0.991 1.00 0.00 H new ATOM 0 HG3 GLN A 502 -8.801 2.865 0.534 1.00 0.00 H new ATOM 0 HE21 GLN A 502 -8.669 5.805 2.461 1.00 0.00 H new ATOM 0 HE22 GLN A 502 -7.359 5.295 3.531 1.00 0.00 H new ATOM 69 N SER A 503 -8.154 2.816 -3.028 1.00 0.00 N ATOM 70 CA SER A 503 -8.190 1.531 -3.704 1.00 0.00 C ATOM 71 C SER A 503 -6.927 0.732 -3.411 1.00 0.00 C ATOM 72 O SER A 503 -5.820 1.224 -3.603 1.00 0.00 O ATOM 73 CB SER A 503 -8.344 1.756 -5.210 1.00 0.00 C ATOM 74 OG SER A 503 -7.466 2.778 -5.661 1.00 0.00 O ATOM 0 H SER A 503 -7.308 3.359 -3.199 1.00 0.00 H new ATOM 0 HA SER A 503 -9.041 0.958 -3.336 1.00 0.00 H new ATOM 0 HB2 SER A 503 -8.135 0.829 -5.744 1.00 0.00 H new ATOM 0 HB3 SER A 503 -9.374 2.029 -5.438 1.00 0.00 H new ATOM 0 HG SER A 503 -6.612 2.709 -5.185 1.00 0.00 H new ATOM 80 N CYS A 504 -7.089 -0.497 -2.933 1.00 0.00 N ATOM 81 CA CYS A 504 -5.948 -1.350 -2.671 1.00 0.00 C ATOM 82 C CYS A 504 -5.193 -1.564 -3.965 1.00 0.00 C ATOM 83 O CYS A 504 -5.756 -2.027 -4.962 1.00 0.00 O ATOM 84 CB CYS A 504 -6.370 -2.702 -2.080 1.00 0.00 C ATOM 85 SG CYS A 504 -4.963 -3.732 -1.537 1.00 0.00 S ATOM 0 H CYS A 504 -7.994 -0.917 -2.722 1.00 0.00 H new ATOM 0 HA CYS A 504 -5.311 -0.860 -1.935 1.00 0.00 H new ATOM 0 HB2 CYS A 504 -7.031 -2.528 -1.231 1.00 0.00 H new ATOM 0 HB3 CYS A 504 -6.946 -3.251 -2.825 1.00 0.00 H new ATOM 0 HG CYS A 504 -5.209 -4.980 -1.807 1.00 0.00 H new ATOM 90 N VAL A 505 -3.923 -1.204 -3.941 1.00 0.00 N ATOM 91 CA VAL A 505 -3.075 -1.302 -5.114 1.00 0.00 C ATOM 92 C VAL A 505 -2.940 -2.758 -5.565 1.00 0.00 C ATOM 93 O VAL A 505 -2.533 -3.040 -6.692 1.00 0.00 O ATOM 94 CB VAL A 505 -1.688 -0.676 -4.830 1.00 0.00 C ATOM 95 CG1 VAL A 505 -0.900 -1.505 -3.831 1.00 0.00 C ATOM 96 CG2 VAL A 505 -0.903 -0.469 -6.115 1.00 0.00 C ATOM 0 H VAL A 505 -3.453 -0.838 -3.113 1.00 0.00 H new ATOM 0 HA VAL A 505 -3.540 -0.743 -5.926 1.00 0.00 H new ATOM 0 HB VAL A 505 -1.856 0.304 -4.383 1.00 0.00 H new ATOM 0 HG11 VAL A 505 0.069 -1.038 -3.654 1.00 0.00 H new ATOM 0 HG12 VAL A 505 -1.451 -1.564 -2.892 1.00 0.00 H new ATOM 0 HG13 VAL A 505 -0.751 -2.509 -4.228 1.00 0.00 H new ATOM 0 HG21 VAL A 505 0.066 -0.028 -5.882 1.00 0.00 H new ATOM 0 HG22 VAL A 505 -0.756 -1.429 -6.610 1.00 0.00 H new ATOM 0 HG23 VAL A 505 -1.456 0.199 -6.776 1.00 0.00 H new ATOM 106 N ASN A 506 -3.302 -3.682 -4.682 1.00 0.00 N ATOM 107 CA ASN A 506 -3.266 -5.099 -4.999 1.00 0.00 C ATOM 108 C ASN A 506 -4.662 -5.629 -5.341 1.00 0.00 C ATOM 109 O ASN A 506 -4.795 -6.591 -6.099 1.00 0.00 O ATOM 110 CB ASN A 506 -2.673 -5.881 -3.819 1.00 0.00 C ATOM 111 CG ASN A 506 -2.581 -7.376 -4.077 1.00 0.00 C ATOM 112 OD1 ASN A 506 -1.615 -7.857 -4.667 1.00 0.00 O ATOM 113 ND2 ASN A 506 -3.568 -8.123 -3.612 1.00 0.00 N ATOM 0 H ASN A 506 -3.625 -3.471 -3.738 1.00 0.00 H new ATOM 0 HA ASN A 506 -2.634 -5.237 -5.877 1.00 0.00 H new ATOM 0 HB2 ASN A 506 -1.678 -5.495 -3.599 1.00 0.00 H new ATOM 0 HB3 ASN A 506 -3.285 -5.709 -2.933 1.00 0.00 H new ATOM 0 HD21 ASN A 506 -3.545 -9.135 -3.738 1.00 0.00 H new ATOM 0 HD22 ASN A 506 -4.353 -7.687 -3.128 1.00 0.00 H new ATOM 120 N CYS A 507 -5.703 -4.991 -4.807 1.00 0.00 N ATOM 121 CA CYS A 507 -7.058 -5.513 -4.958 1.00 0.00 C ATOM 122 C CYS A 507 -8.009 -4.503 -5.614 1.00 0.00 C ATOM 123 O CYS A 507 -8.268 -4.586 -6.813 1.00 0.00 O ATOM 124 CB CYS A 507 -7.600 -5.945 -3.597 1.00 0.00 C ATOM 125 SG CYS A 507 -6.444 -6.985 -2.649 1.00 0.00 S ATOM 0 H CYS A 507 -5.635 -4.124 -4.274 1.00 0.00 H new ATOM 0 HA CYS A 507 -7.003 -6.374 -5.624 1.00 0.00 H new ATOM 0 HB2 CYS A 507 -7.840 -5.057 -3.012 1.00 0.00 H new ATOM 0 HB3 CYS A 507 -8.532 -6.492 -3.743 1.00 0.00 H new ATOM 0 HG CYS A 507 -6.581 -6.741 -1.380 1.00 0.00 H new ATOM 130 N GLY A 508 -8.525 -3.558 -4.832 1.00 0.00 N ATOM 131 CA GLY A 508 -9.483 -2.599 -5.362 1.00 0.00 C ATOM 132 C GLY A 508 -10.074 -1.709 -4.282 1.00 0.00 C ATOM 133 O GLY A 508 -9.450 -1.511 -3.242 1.00 0.00 O ATOM 0 H GLY A 508 -8.299 -3.438 -3.845 1.00 0.00 H new ATOM 0 HA2 GLY A 508 -8.993 -1.978 -6.112 1.00 0.00 H new ATOM 0 HA3 GLY A 508 -10.287 -3.135 -5.867 1.00 0.00 H new ATOM 137 N ARG A 509 -11.289 -1.198 -4.518 1.00 0.00 N ATOM 138 CA ARG A 509 -11.983 -0.273 -3.593 1.00 0.00 C ATOM 139 C ARG A 509 -12.047 -0.779 -2.145 1.00 0.00 C ATOM 140 O ARG A 509 -12.372 -0.024 -1.232 1.00 0.00 O ATOM 141 CB ARG A 509 -13.424 -0.071 -4.067 1.00 0.00 C ATOM 142 CG ARG A 509 -14.281 -1.308 -3.831 1.00 0.00 C ATOM 143 CD ARG A 509 -15.757 -1.063 -4.075 1.00 0.00 C ATOM 144 NE ARG A 509 -16.561 -2.190 -3.598 1.00 0.00 N ATOM 145 CZ ARG A 509 -17.891 -2.249 -3.663 1.00 0.00 C ATOM 146 NH1 ARG A 509 -18.584 -1.260 -4.216 1.00 0.00 N ATOM 147 NH2 ARG A 509 -18.528 -3.305 -3.169 1.00 0.00 N ATOM 0 H ARG A 509 -11.827 -1.411 -5.358 1.00 0.00 H new ATOM 0 HA ARG A 509 -11.405 0.651 -3.603 1.00 0.00 H new ATOM 0 HB2 ARG A 509 -13.862 0.779 -3.544 1.00 0.00 H new ATOM 0 HB3 ARG A 509 -13.425 0.174 -5.129 1.00 0.00 H new ATOM 0 HG2 ARG A 509 -13.939 -2.110 -4.485 1.00 0.00 H new ATOM 0 HG3 ARG A 509 -14.140 -1.650 -2.806 1.00 0.00 H new ATOM 0 HD2 ARG A 509 -16.067 -0.150 -3.567 1.00 0.00 H new ATOM 0 HD3 ARG A 509 -15.933 -0.911 -5.140 1.00 0.00 H new ATOM 0 HE ARG A 509 -16.070 -2.984 -3.188 1.00 0.00 H new ATOM 0 HH11 ARG A 509 -18.099 -0.447 -4.595 1.00 0.00 H new ATOM 0 HH12 ARG A 509 -19.602 -1.314 -4.261 1.00 0.00 H new ATOM 0 HH21 ARG A 509 -17.999 -4.066 -2.742 1.00 0.00 H new ATOM 0 HH22 ARG A 509 -19.546 -3.355 -3.216 1.00 0.00 H new ATOM 161 N GLU A 510 -11.742 -2.048 -1.944 1.00 0.00 N ATOM 162 CA GLU A 510 -11.836 -2.668 -0.638 1.00 0.00 C ATOM 163 C GLU A 510 -10.768 -2.139 0.320 1.00 0.00 C ATOM 164 O GLU A 510 -10.698 -2.556 1.478 1.00 0.00 O ATOM 165 CB GLU A 510 -11.740 -4.180 -0.791 1.00 0.00 C ATOM 166 CG GLU A 510 -12.821 -4.914 -0.025 1.00 0.00 C ATOM 167 CD GLU A 510 -14.206 -4.396 -0.361 1.00 0.00 C ATOM 168 OE1 GLU A 510 -14.714 -4.703 -1.462 1.00 0.00 O ATOM 169 OE2 GLU A 510 -14.791 -3.671 0.473 1.00 0.00 O ATOM 0 H GLU A 510 -11.423 -2.676 -2.682 1.00 0.00 H new ATOM 0 HA GLU A 510 -12.801 -2.412 -0.200 1.00 0.00 H new ATOM 0 HB2 GLU A 510 -11.809 -4.439 -1.847 1.00 0.00 H new ATOM 0 HB3 GLU A 510 -10.763 -4.515 -0.444 1.00 0.00 H new ATOM 0 HG2 GLU A 510 -12.767 -5.979 -0.252 1.00 0.00 H new ATOM 0 HG3 GLU A 510 -12.644 -4.807 1.045 1.00 0.00 H new ATOM 176 N ALA A 511 -9.925 -1.248 -0.190 1.00 0.00 N ATOM 177 CA ALA A 511 -8.865 -0.616 0.590 1.00 0.00 C ATOM 178 C ALA A 511 -9.366 -0.062 1.916 1.00 0.00 C ATOM 179 O ALA A 511 -10.440 0.536 2.000 1.00 0.00 O ATOM 180 CB ALA A 511 -8.217 0.493 -0.208 1.00 0.00 C ATOM 0 H ALA A 511 -9.957 -0.941 -1.162 1.00 0.00 H new ATOM 0 HA ALA A 511 -8.133 -1.392 0.813 1.00 0.00 H new ATOM 0 HB1 ALA A 511 -7.429 0.956 0.386 1.00 0.00 H new ATOM 0 HB2 ALA A 511 -7.789 0.081 -1.122 1.00 0.00 H new ATOM 0 HB3 ALA A 511 -8.966 1.243 -0.464 1.00 0.00 H new ATOM 186 N MET A 512 -8.552 -0.251 2.942 1.00 0.00 N ATOM 187 CA MET A 512 -8.888 0.158 4.299 1.00 0.00 C ATOM 188 C MET A 512 -7.632 0.531 5.084 1.00 0.00 C ATOM 189 O MET A 512 -7.683 1.357 5.997 1.00 0.00 O ATOM 190 CB MET A 512 -9.624 -0.960 5.050 1.00 0.00 C ATOM 191 CG MET A 512 -11.034 -1.236 4.560 1.00 0.00 C ATOM 192 SD MET A 512 -11.811 -2.593 5.460 1.00 0.00 S ATOM 193 CE MET A 512 -13.440 -2.602 4.718 1.00 0.00 C ATOM 0 H MET A 512 -7.637 -0.693 2.858 1.00 0.00 H new ATOM 0 HA MET A 512 -9.540 1.028 4.218 1.00 0.00 H new ATOM 0 HB2 MET A 512 -9.041 -1.877 4.970 1.00 0.00 H new ATOM 0 HB3 MET A 512 -9.666 -0.701 6.108 1.00 0.00 H new ATOM 0 HG2 MET A 512 -11.638 -0.336 4.670 1.00 0.00 H new ATOM 0 HG3 MET A 512 -11.008 -1.475 3.497 1.00 0.00 H new ATOM 0 HE1 MET A 512 -14.042 -3.390 5.171 1.00 0.00 H new ATOM 0 HE2 MET A 512 -13.920 -1.638 4.883 1.00 0.00 H new ATOM 0 HE3 MET A 512 -13.351 -2.784 3.647 1.00 0.00 H new ATOM 203 N SER A 513 -6.499 -0.063 4.719 1.00 0.00 N ATOM 204 CA SER A 513 -5.282 0.108 5.489 1.00 0.00 C ATOM 205 C SER A 513 -4.178 0.681 4.609 1.00 0.00 C ATOM 206 O SER A 513 -4.194 0.528 3.389 1.00 0.00 O ATOM 207 CB SER A 513 -4.862 -1.225 6.121 1.00 0.00 C ATOM 208 OG SER A 513 -3.766 -1.068 7.009 1.00 0.00 O ATOM 0 H SER A 513 -6.404 -0.662 3.899 1.00 0.00 H new ATOM 0 HA SER A 513 -5.467 0.816 6.297 1.00 0.00 H new ATOM 0 HB2 SER A 513 -5.707 -1.654 6.660 1.00 0.00 H new ATOM 0 HB3 SER A 513 -4.594 -1.931 5.335 1.00 0.00 H new ATOM 0 HG SER A 513 -3.529 -1.938 7.393 1.00 0.00 H new ATOM 214 N GLU A 514 -3.231 1.346 5.236 1.00 0.00 N ATOM 215 CA GLU A 514 -2.203 2.083 4.527 1.00 0.00 C ATOM 216 C GLU A 514 -0.814 1.618 4.941 1.00 0.00 C ATOM 217 O GLU A 514 -0.657 0.944 5.961 1.00 0.00 O ATOM 218 CB GLU A 514 -2.376 3.577 4.814 1.00 0.00 C ATOM 219 CG GLU A 514 -2.446 3.922 6.289 1.00 0.00 C ATOM 220 CD GLU A 514 -3.205 5.209 6.530 1.00 0.00 C ATOM 221 OE1 GLU A 514 -2.606 6.296 6.401 1.00 0.00 O ATOM 222 OE2 GLU A 514 -4.413 5.137 6.840 1.00 0.00 O ATOM 0 H GLU A 514 -3.151 1.392 6.252 1.00 0.00 H new ATOM 0 HA GLU A 514 -2.305 1.900 3.457 1.00 0.00 H new ATOM 0 HB2 GLU A 514 -1.545 4.121 4.364 1.00 0.00 H new ATOM 0 HB3 GLU A 514 -3.286 3.926 4.327 1.00 0.00 H new ATOM 0 HG2 GLU A 514 -2.929 3.108 6.830 1.00 0.00 H new ATOM 0 HG3 GLU A 514 -1.436 4.015 6.689 1.00 0.00 H new ATOM 229 N CYS A 515 0.180 1.970 4.141 1.00 0.00 N ATOM 230 CA CYS A 515 1.563 1.704 4.484 1.00 0.00 C ATOM 231 C CYS A 515 2.039 2.661 5.564 1.00 0.00 C ATOM 232 O CYS A 515 1.871 3.880 5.467 1.00 0.00 O ATOM 233 CB CYS A 515 2.476 1.827 3.254 1.00 0.00 C ATOM 234 SG CYS A 515 4.145 2.475 3.644 1.00 0.00 S ATOM 0 H CYS A 515 0.051 2.443 3.246 1.00 0.00 H new ATOM 0 HA CYS A 515 1.616 0.681 4.857 1.00 0.00 H new ATOM 0 HB2 CYS A 515 2.575 0.848 2.786 1.00 0.00 H new ATOM 0 HB3 CYS A 515 2.002 2.483 2.524 1.00 0.00 H new ATOM 0 HG CYS A 515 4.498 3.338 2.738 1.00 0.00 H new ATOM 239 N THR A 516 2.578 2.084 6.638 1.00 0.00 N ATOM 240 CA THR A 516 3.360 2.827 7.592 1.00 0.00 C ATOM 241 C THR A 516 4.752 3.057 7.013 1.00 0.00 C ATOM 242 O THR A 516 5.490 2.116 6.713 1.00 0.00 O ATOM 243 CB THR A 516 3.451 2.096 8.953 1.00 0.00 C ATOM 244 OG1 THR A 516 4.430 2.724 9.790 1.00 0.00 O ATOM 245 CG2 THR A 516 3.796 0.623 8.776 1.00 0.00 C ATOM 0 H THR A 516 2.478 1.093 6.859 1.00 0.00 H new ATOM 0 HA THR A 516 2.871 3.783 7.778 1.00 0.00 H new ATOM 0 HB THR A 516 2.471 2.161 9.427 1.00 0.00 H new ATOM 0 HG1 THR A 516 4.477 2.253 10.648 1.00 0.00 H new ATOM 0 HG21 THR A 516 3.851 0.142 9.753 1.00 0.00 H new ATOM 0 HG22 THR A 516 3.026 0.138 8.176 1.00 0.00 H new ATOM 0 HG23 THR A 516 4.758 0.533 8.272 1.00 0.00 H new ATOM 253 N GLY A 517 5.106 4.311 6.867 1.00 0.00 N ATOM 254 CA GLY A 517 6.318 4.657 6.168 1.00 0.00 C ATOM 255 C GLY A 517 6.041 5.677 5.096 1.00 0.00 C ATOM 256 O GLY A 517 6.699 6.716 5.035 1.00 0.00 O ATOM 0 H GLY A 517 4.574 5.106 7.222 1.00 0.00 H new ATOM 0 HA2 GLY A 517 7.050 5.052 6.872 1.00 0.00 H new ATOM 0 HA3 GLY A 517 6.755 3.763 5.722 1.00 0.00 H new ATOM 260 N CYS A 518 5.066 5.392 4.244 1.00 0.00 N ATOM 261 CA CYS A 518 4.598 6.388 3.307 1.00 0.00 C ATOM 262 C CYS A 518 3.101 6.228 3.086 1.00 0.00 C ATOM 263 O CYS A 518 2.582 5.121 3.079 1.00 0.00 O ATOM 264 CB CYS A 518 5.366 6.305 1.990 1.00 0.00 C ATOM 265 SG CYS A 518 4.813 4.980 0.872 1.00 0.00 S ATOM 0 H CYS A 518 4.593 4.490 4.186 1.00 0.00 H new ATOM 0 HA CYS A 518 4.781 7.377 3.726 1.00 0.00 H new ATOM 0 HB2 CYS A 518 5.277 7.260 1.472 1.00 0.00 H new ATOM 0 HB3 CYS A 518 6.424 6.159 2.210 1.00 0.00 H new ATOM 0 HG CYS A 518 3.677 4.505 1.290 1.00 0.00 H new ATOM 270 N HIS A 519 2.411 7.331 2.885 1.00 0.00 N ATOM 271 CA HIS A 519 0.964 7.295 2.747 1.00 0.00 C ATOM 272 C HIS A 519 0.578 7.695 1.337 1.00 0.00 C ATOM 273 O HIS A 519 -0.489 8.261 1.103 1.00 0.00 O ATOM 274 CB HIS A 519 0.297 8.218 3.775 1.00 0.00 C ATOM 275 CG HIS A 519 0.665 7.901 5.195 1.00 0.00 C ATOM 276 ND1 HIS A 519 -0.142 7.183 6.049 1.00 0.00 N ATOM 277 CD2 HIS A 519 1.774 8.211 5.907 1.00 0.00 C ATOM 278 CE1 HIS A 519 0.456 7.065 7.219 1.00 0.00 C ATOM 279 NE2 HIS A 519 1.619 7.680 7.161 1.00 0.00 N ATOM 0 H HIS A 519 2.823 8.261 2.813 1.00 0.00 H new ATOM 0 HA HIS A 519 0.615 6.280 2.936 1.00 0.00 H new ATOM 0 HB2 HIS A 519 0.574 9.250 3.558 1.00 0.00 H new ATOM 0 HB3 HIS A 519 -0.785 8.149 3.665 1.00 0.00 H new ATOM 0 HD1 HIS A 519 -1.059 6.802 5.814 1.00 0.00 H new ATOM 0 HD2 HIS A 519 2.625 8.774 5.552 1.00 0.00 H new ATOM 0 HE1 HIS A 519 0.058 6.550 8.081 1.00 0.00 H new ATOM 288 N LYS A 520 1.464 7.398 0.396 1.00 0.00 N ATOM 289 CA LYS A 520 1.236 7.731 -0.999 1.00 0.00 C ATOM 290 C LYS A 520 0.456 6.628 -1.695 1.00 0.00 C ATOM 291 O LYS A 520 -0.160 6.859 -2.735 1.00 0.00 O ATOM 292 CB LYS A 520 2.566 7.963 -1.723 1.00 0.00 C ATOM 293 CG LYS A 520 3.523 6.785 -1.629 1.00 0.00 C ATOM 294 CD LYS A 520 4.840 7.056 -2.347 1.00 0.00 C ATOM 295 CE LYS A 520 5.517 8.325 -1.833 1.00 0.00 C ATOM 296 NZ LYS A 520 5.651 8.332 -0.349 1.00 0.00 N ATOM 0 H LYS A 520 2.350 6.925 0.577 1.00 0.00 H new ATOM 0 HA LYS A 520 0.651 8.650 -1.033 1.00 0.00 H new ATOM 0 HB2 LYS A 520 2.366 8.175 -2.773 1.00 0.00 H new ATOM 0 HB3 LYS A 520 3.048 8.847 -1.305 1.00 0.00 H new ATOM 0 HG2 LYS A 520 3.722 6.563 -0.581 1.00 0.00 H new ATOM 0 HG3 LYS A 520 3.052 5.901 -2.059 1.00 0.00 H new ATOM 0 HD2 LYS A 520 5.509 6.207 -2.211 1.00 0.00 H new ATOM 0 HD3 LYS A 520 4.658 7.150 -3.418 1.00 0.00 H new ATOM 0 HE2 LYS A 520 6.505 8.416 -2.285 1.00 0.00 H new ATOM 0 HE3 LYS A 520 4.941 9.195 -2.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 520 6.146 9.196 -0.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 520 4.706 8.306 0.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 520 6.195 7.499 -0.046 1.00 0.00 H new ATOM 310 N VAL A 521 0.481 5.421 -1.135 1.00 0.00 N ATOM 311 CA VAL A 521 -0.265 4.302 -1.691 1.00 0.00 C ATOM 312 C VAL A 521 -1.161 3.693 -0.622 1.00 0.00 C ATOM 313 O VAL A 521 -0.923 3.865 0.575 1.00 0.00 O ATOM 314 CB VAL A 521 0.661 3.203 -2.259 1.00 0.00 C ATOM 315 CG1 VAL A 521 1.572 3.758 -3.343 1.00 0.00 C ATOM 316 CG2 VAL A 521 1.475 2.563 -1.149 1.00 0.00 C ATOM 0 H VAL A 521 1.012 5.195 -0.294 1.00 0.00 H new ATOM 0 HA VAL A 521 -0.864 4.694 -2.512 1.00 0.00 H new ATOM 0 HB VAL A 521 0.033 2.436 -2.712 1.00 0.00 H new ATOM 0 HG11 VAL A 521 2.212 2.962 -3.724 1.00 0.00 H new ATOM 0 HG12 VAL A 521 0.967 4.158 -4.157 1.00 0.00 H new ATOM 0 HG13 VAL A 521 2.191 4.553 -2.926 1.00 0.00 H new ATOM 0 HG21 VAL A 521 2.121 1.792 -1.569 1.00 0.00 H new ATOM 0 HG22 VAL A 521 2.087 3.323 -0.662 1.00 0.00 H new ATOM 0 HG23 VAL A 521 0.803 2.114 -0.417 1.00 0.00 H new ATOM 326 N ASN A 522 -2.190 2.992 -1.058 1.00 0.00 N ATOM 327 CA ASN A 522 -3.157 2.424 -0.131 1.00 0.00 C ATOM 328 C ASN A 522 -3.422 0.960 -0.429 1.00 0.00 C ATOM 329 O ASN A 522 -3.389 0.520 -1.580 1.00 0.00 O ATOM 330 CB ASN A 522 -4.471 3.216 -0.152 1.00 0.00 C ATOM 331 CG ASN A 522 -4.631 4.055 -1.406 1.00 0.00 C ATOM 332 OD1 ASN A 522 -4.355 5.255 -1.405 1.00 0.00 O ATOM 333 ND2 ASN A 522 -5.035 3.427 -2.497 1.00 0.00 N ATOM 0 H ASN A 522 -2.380 2.801 -2.042 1.00 0.00 H new ATOM 0 HA ASN A 522 -2.725 2.493 0.867 1.00 0.00 H new ATOM 0 HB2 ASN A 522 -5.309 2.523 -0.074 1.00 0.00 H new ATOM 0 HB3 ASN A 522 -4.513 3.866 0.722 1.00 0.00 H new ATOM 0 HD21 ASN A 522 -5.127 3.938 -3.375 1.00 0.00 H new ATOM 0 HD22 ASN A 522 -5.255 2.432 -2.461 1.00 0.00 H new ATOM 340 N TYR A 523 -3.673 0.215 0.638 1.00 0.00 N ATOM 341 CA TYR A 523 -3.932 -1.213 0.554 1.00 0.00 C ATOM 342 C TYR A 523 -5.270 -1.517 1.216 1.00 0.00 C ATOM 343 O TYR A 523 -5.984 -0.606 1.636 1.00 0.00 O ATOM 344 CB TYR A 523 -2.829 -2.007 1.265 1.00 0.00 C ATOM 345 CG TYR A 523 -1.421 -1.741 0.771 1.00 0.00 C ATOM 346 CD1 TYR A 523 -0.878 -2.484 -0.269 1.00 0.00 C ATOM 347 CD2 TYR A 523 -0.627 -0.763 1.360 1.00 0.00 C ATOM 348 CE1 TYR A 523 0.413 -2.259 -0.708 1.00 0.00 C ATOM 349 CE2 TYR A 523 0.665 -0.536 0.928 1.00 0.00 C ATOM 350 CZ TYR A 523 1.180 -1.285 -0.108 1.00 0.00 C ATOM 351 OH TYR A 523 2.471 -1.069 -0.535 1.00 0.00 O ATOM 0 H TYR A 523 -3.703 0.586 1.588 1.00 0.00 H new ATOM 0 HA TYR A 523 -3.953 -1.504 -0.496 1.00 0.00 H new ATOM 0 HB2 TYR A 523 -2.871 -1.782 2.331 1.00 0.00 H new ATOM 0 HB3 TYR A 523 -3.041 -3.071 1.155 1.00 0.00 H new ATOM 0 HD1 TYR A 523 -1.474 -3.250 -0.742 1.00 0.00 H new ATOM 0 HD2 TYR A 523 -1.028 -0.171 2.169 1.00 0.00 H new ATOM 0 HE1 TYR A 523 0.819 -2.845 -1.519 1.00 0.00 H new ATOM 0 HE2 TYR A 523 1.269 0.225 1.400 1.00 0.00 H new ATOM 0 HH TYR A 523 2.623 -1.551 -1.375 1.00 0.00 H new ATOM 361 N CYS A 524 -5.605 -2.789 1.344 1.00 0.00 N ATOM 362 CA CYS A 524 -6.858 -3.166 1.972 1.00 0.00 C ATOM 363 C CYS A 524 -6.586 -4.046 3.183 1.00 0.00 C ATOM 364 O CYS A 524 -7.455 -4.248 4.033 1.00 0.00 O ATOM 365 CB CYS A 524 -7.780 -3.879 0.979 1.00 0.00 C ATOM 366 SG CYS A 524 -7.371 -5.623 0.671 1.00 0.00 S ATOM 0 H CYS A 524 -5.033 -3.571 1.025 1.00 0.00 H new ATOM 0 HA CYS A 524 -7.366 -2.260 2.302 1.00 0.00 H new ATOM 0 HB2 CYS A 524 -8.803 -3.821 1.350 1.00 0.00 H new ATOM 0 HB3 CYS A 524 -7.754 -3.342 0.031 1.00 0.00 H new ATOM 0 HG CYS A 524 -6.086 -5.747 0.517 1.00 0.00 H new ATOM 371 N SER A 525 -5.359 -4.540 3.266 1.00 0.00 N ATOM 372 CA SER A 525 -4.952 -5.445 4.320 1.00 0.00 C ATOM 373 C SER A 525 -3.439 -5.370 4.471 1.00 0.00 C ATOM 374 O SER A 525 -2.742 -4.913 3.560 1.00 0.00 O ATOM 375 CB SER A 525 -5.384 -6.875 3.965 1.00 0.00 C ATOM 376 OG SER A 525 -4.941 -7.814 4.933 1.00 0.00 O ATOM 0 H SER A 525 -4.618 -4.321 2.600 1.00 0.00 H new ATOM 0 HA SER A 525 -5.424 -5.164 5.261 1.00 0.00 H new ATOM 0 HB2 SER A 525 -6.470 -6.918 3.887 1.00 0.00 H new ATOM 0 HB3 SER A 525 -4.983 -7.144 2.988 1.00 0.00 H new ATOM 0 HG SER A 525 -5.235 -8.713 4.676 1.00 0.00 H new ATOM 382 N THR A 526 -2.932 -5.811 5.614 1.00 0.00 N ATOM 383 CA THR A 526 -1.498 -5.850 5.845 1.00 0.00 C ATOM 384 C THR A 526 -0.845 -6.903 4.944 1.00 0.00 C ATOM 385 O THR A 526 0.345 -6.821 4.628 1.00 0.00 O ATOM 386 CB THR A 526 -1.185 -6.142 7.327 1.00 0.00 C ATOM 387 OG1 THR A 526 -1.838 -5.173 8.162 1.00 0.00 O ATOM 388 CG2 THR A 526 0.315 -6.111 7.591 1.00 0.00 C ATOM 0 H THR A 526 -3.495 -6.147 6.396 1.00 0.00 H new ATOM 0 HA THR A 526 -1.086 -4.871 5.599 1.00 0.00 H new ATOM 0 HB THR A 526 -1.554 -7.141 7.560 1.00 0.00 H new ATOM 0 HG1 THR A 526 -1.638 -5.363 9.102 1.00 0.00 H new ATOM 0 HG21 THR A 526 0.504 -6.320 8.644 1.00 0.00 H new ATOM 0 HG22 THR A 526 0.808 -6.865 6.977 1.00 0.00 H new ATOM 0 HG23 THR A 526 0.708 -5.126 7.341 1.00 0.00 H new ATOM 396 N PHE A 527 -1.635 -7.885 4.516 1.00 0.00 N ATOM 397 CA PHE A 527 -1.149 -8.903 3.599 1.00 0.00 C ATOM 398 C PHE A 527 -0.696 -8.272 2.288 1.00 0.00 C ATOM 399 O PHE A 527 0.411 -8.532 1.819 1.00 0.00 O ATOM 400 CB PHE A 527 -2.233 -9.951 3.330 1.00 0.00 C ATOM 401 CG PHE A 527 -1.885 -10.894 2.214 1.00 0.00 C ATOM 402 CD1 PHE A 527 -0.987 -11.929 2.416 1.00 0.00 C ATOM 403 CD2 PHE A 527 -2.448 -10.735 0.958 1.00 0.00 C ATOM 404 CE1 PHE A 527 -0.659 -12.789 1.386 1.00 0.00 C ATOM 405 CE2 PHE A 527 -2.126 -11.591 -0.074 1.00 0.00 C ATOM 406 CZ PHE A 527 -1.230 -12.620 0.139 1.00 0.00 C ATOM 0 H PHE A 527 -2.611 -7.994 4.791 1.00 0.00 H new ATOM 0 HA PHE A 527 -0.295 -9.396 4.064 1.00 0.00 H new ATOM 0 HB2 PHE A 527 -2.407 -10.525 4.240 1.00 0.00 H new ATOM 0 HB3 PHE A 527 -3.167 -9.444 3.089 1.00 0.00 H new ATOM 0 HD1 PHE A 527 -0.539 -12.065 3.389 1.00 0.00 H new ATOM 0 HD2 PHE A 527 -3.148 -9.931 0.785 1.00 0.00 H new ATOM 0 HE1 PHE A 527 0.043 -13.592 1.555 1.00 0.00 H new ATOM 0 HE2 PHE A 527 -2.574 -11.457 -1.048 1.00 0.00 H new ATOM 0 HZ PHE A 527 -0.976 -13.292 -0.668 1.00 0.00 H new ATOM 416 N CYS A 528 -1.540 -7.420 1.718 1.00 0.00 N ATOM 417 CA CYS A 528 -1.223 -6.751 0.467 1.00 0.00 C ATOM 418 C CYS A 528 -0.024 -5.827 0.654 1.00 0.00 C ATOM 419 O CYS A 528 0.805 -5.681 -0.245 1.00 0.00 O ATOM 420 CB CYS A 528 -2.439 -5.983 -0.028 1.00 0.00 C ATOM 421 SG CYS A 528 -3.977 -6.939 0.118 1.00 0.00 S ATOM 0 H CYS A 528 -2.452 -7.177 2.106 1.00 0.00 H new ATOM 0 HA CYS A 528 -0.958 -7.495 -0.285 1.00 0.00 H new ATOM 0 HB2 CYS A 528 -2.536 -5.058 0.540 1.00 0.00 H new ATOM 0 HB3 CYS A 528 -2.287 -5.703 -1.070 1.00 0.00 H new ATOM 0 HG CYS A 528 -4.688 -6.784 -0.959 1.00 0.00 H new ATOM 426 N GLN A 529 0.065 -5.220 1.837 1.00 0.00 N ATOM 427 CA GLN A 529 1.177 -4.340 2.177 1.00 0.00 C ATOM 428 C GLN A 529 2.500 -5.101 2.068 1.00 0.00 C ATOM 429 O GLN A 529 3.458 -4.629 1.454 1.00 0.00 O ATOM 430 CB GLN A 529 0.993 -3.802 3.606 1.00 0.00 C ATOM 431 CG GLN A 529 2.291 -3.430 4.309 1.00 0.00 C ATOM 432 CD GLN A 529 2.726 -2.009 4.036 1.00 0.00 C ATOM 433 OE1 GLN A 529 2.386 -1.101 4.785 1.00 0.00 O ATOM 434 NE2 GLN A 529 3.474 -1.805 2.961 1.00 0.00 N ATOM 0 H GLN A 529 -0.627 -5.324 2.579 1.00 0.00 H new ATOM 0 HA GLN A 529 1.197 -3.502 1.480 1.00 0.00 H new ATOM 0 HB2 GLN A 529 0.348 -2.924 3.570 1.00 0.00 H new ATOM 0 HB3 GLN A 529 0.474 -4.554 4.201 1.00 0.00 H new ATOM 0 HG2 GLN A 529 2.167 -3.566 5.383 1.00 0.00 H new ATOM 0 HG3 GLN A 529 3.079 -4.113 3.990 1.00 0.00 H new ATOM 0 HE21 GLN A 529 3.734 -2.590 2.364 1.00 0.00 H new ATOM 0 HE22 GLN A 529 3.789 -0.863 2.730 1.00 0.00 H new ATOM 443 N ARG A 530 2.537 -6.280 2.677 1.00 0.00 N ATOM 444 CA ARG A 530 3.733 -7.111 2.652 1.00 0.00 C ATOM 445 C ARG A 530 3.937 -7.743 1.275 1.00 0.00 C ATOM 446 O ARG A 530 5.068 -7.978 0.850 1.00 0.00 O ATOM 447 CB ARG A 530 3.671 -8.183 3.738 1.00 0.00 C ATOM 448 CG ARG A 530 3.730 -7.621 5.149 1.00 0.00 C ATOM 449 CD ARG A 530 3.699 -8.727 6.188 1.00 0.00 C ATOM 450 NE ARG A 530 3.813 -8.202 7.546 1.00 0.00 N ATOM 451 CZ ARG A 530 4.279 -8.899 8.579 1.00 0.00 C ATOM 452 NH1 ARG A 530 4.681 -10.153 8.413 1.00 0.00 N ATOM 453 NH2 ARG A 530 4.347 -8.337 9.776 1.00 0.00 N ATOM 0 H ARG A 530 1.754 -6.681 3.193 1.00 0.00 H new ATOM 0 HA ARG A 530 4.591 -6.469 2.855 1.00 0.00 H new ATOM 0 HB2 ARG A 530 2.750 -8.754 3.621 1.00 0.00 H new ATOM 0 HB3 ARG A 530 4.498 -8.879 3.598 1.00 0.00 H new ATOM 0 HG2 ARG A 530 4.639 -7.032 5.270 1.00 0.00 H new ATOM 0 HG3 ARG A 530 2.889 -6.946 5.309 1.00 0.00 H new ATOM 0 HD2 ARG A 530 2.770 -9.289 6.093 1.00 0.00 H new ATOM 0 HD3 ARG A 530 4.514 -9.425 5.999 1.00 0.00 H new ATOM 0 HE ARG A 530 3.517 -7.240 7.713 1.00 0.00 H new ATOM 0 HH11 ARG A 530 4.633 -10.586 7.491 1.00 0.00 H new ATOM 0 HH12 ARG A 530 5.038 -10.684 9.208 1.00 0.00 H new ATOM 0 HH21 ARG A 530 4.043 -7.372 9.904 1.00 0.00 H new ATOM 0 HH22 ARG A 530 4.704 -8.869 10.570 1.00 0.00 H new ATOM 467 N LYS A 531 2.839 -8.008 0.585 1.00 0.00 N ATOM 468 CA LYS A 531 2.883 -8.610 -0.741 1.00 0.00 C ATOM 469 C LYS A 531 3.527 -7.639 -1.730 1.00 0.00 C ATOM 470 O LYS A 531 4.354 -8.029 -2.561 1.00 0.00 O ATOM 471 CB LYS A 531 1.453 -8.985 -1.171 1.00 0.00 C ATOM 472 CG LYS A 531 1.347 -9.789 -2.459 1.00 0.00 C ATOM 473 CD LYS A 531 1.383 -8.903 -3.695 1.00 0.00 C ATOM 474 CE LYS A 531 1.053 -9.689 -4.954 1.00 0.00 C ATOM 475 NZ LYS A 531 -0.322 -10.257 -4.910 1.00 0.00 N ATOM 0 H LYS A 531 1.897 -7.814 0.924 1.00 0.00 H new ATOM 0 HA LYS A 531 3.488 -9.516 -0.723 1.00 0.00 H new ATOM 0 HB2 LYS A 531 0.988 -9.556 -0.367 1.00 0.00 H new ATOM 0 HB3 LYS A 531 0.875 -8.068 -1.286 1.00 0.00 H new ATOM 0 HG2 LYS A 531 2.166 -10.507 -2.505 1.00 0.00 H new ATOM 0 HG3 LYS A 531 0.420 -10.362 -2.452 1.00 0.00 H new ATOM 0 HD2 LYS A 531 0.672 -8.085 -3.579 1.00 0.00 H new ATOM 0 HD3 LYS A 531 2.371 -8.454 -3.794 1.00 0.00 H new ATOM 0 HE2 LYS A 531 1.149 -9.039 -5.823 1.00 0.00 H new ATOM 0 HE3 LYS A 531 1.775 -10.496 -5.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 531 -0.596 -10.576 -5.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 531 -0.343 -11.064 -4.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 531 -0.988 -9.528 -4.584 1.00 0.00 H new ATOM 489 N ASP A 532 3.159 -6.369 -1.610 1.00 0.00 N ATOM 490 CA ASP A 532 3.697 -5.310 -2.460 1.00 0.00 C ATOM 491 C ASP A 532 5.084 -4.882 -2.004 1.00 0.00 C ATOM 492 O ASP A 532 5.800 -4.202 -2.731 1.00 0.00 O ATOM 493 CB ASP A 532 2.758 -4.102 -2.437 1.00 0.00 C ATOM 494 CG ASP A 532 3.157 -3.013 -3.424 1.00 0.00 C ATOM 495 OD1 ASP A 532 3.492 -3.347 -4.585 1.00 0.00 O ATOM 496 OD2 ASP A 532 3.112 -1.819 -3.048 1.00 0.00 O ATOM 0 H ASP A 532 2.480 -6.043 -0.922 1.00 0.00 H new ATOM 0 HA ASP A 532 3.777 -5.701 -3.474 1.00 0.00 H new ATOM 0 HB2 ASP A 532 1.744 -4.434 -2.662 1.00 0.00 H new ATOM 0 HB3 ASP A 532 2.740 -3.683 -1.431 1.00 0.00 H new ATOM 501 N TRP A 533 5.483 -5.327 -0.817 1.00 0.00 N ATOM 502 CA TRP A 533 6.727 -4.869 -0.197 1.00 0.00 C ATOM 503 C TRP A 533 7.945 -5.155 -1.076 1.00 0.00 C ATOM 504 O TRP A 533 8.930 -4.432 -1.035 1.00 0.00 O ATOM 505 CB TRP A 533 6.912 -5.512 1.178 1.00 0.00 C ATOM 506 CG TRP A 533 8.096 -4.971 1.916 1.00 0.00 C ATOM 507 CD1 TRP A 533 9.254 -5.631 2.213 1.00 0.00 C ATOM 508 CD2 TRP A 533 8.246 -3.642 2.430 1.00 0.00 C ATOM 509 NE1 TRP A 533 10.113 -4.795 2.878 1.00 0.00 N ATOM 510 CE2 TRP A 533 9.518 -3.568 3.023 1.00 0.00 C ATOM 511 CE3 TRP A 533 7.428 -2.505 2.439 1.00 0.00 C ATOM 512 CZ2 TRP A 533 9.992 -2.408 3.623 1.00 0.00 C ATOM 513 CZ3 TRP A 533 7.901 -1.352 3.038 1.00 0.00 C ATOM 514 CH2 TRP A 533 9.174 -1.310 3.618 1.00 0.00 C ATOM 0 H TRP A 533 4.963 -6.006 -0.262 1.00 0.00 H new ATOM 0 HA TRP A 533 6.648 -3.788 -0.080 1.00 0.00 H new ATOM 0 HB2 TRP A 533 6.013 -5.350 1.774 1.00 0.00 H new ATOM 0 HB3 TRP A 533 7.026 -6.589 1.058 1.00 0.00 H new ATOM 0 HD1 TRP A 533 9.462 -6.660 1.961 1.00 0.00 H new ATOM 0 HE1 TRP A 533 11.044 -5.045 3.211 1.00 0.00 H new ATOM 0 HE3 TRP A 533 6.447 -2.528 1.987 1.00 0.00 H new ATOM 0 HZ2 TRP A 533 10.971 -2.374 4.077 1.00 0.00 H new ATOM 0 HZ3 TRP A 533 7.278 -0.470 3.059 1.00 0.00 H new ATOM 0 HH2 TRP A 533 9.518 -0.392 4.071 1.00 0.00 H new ATOM 525 N LYS A 534 7.867 -6.204 -1.871 1.00 0.00 N ATOM 526 CA LYS A 534 8.936 -6.561 -2.802 1.00 0.00 C ATOM 527 C LYS A 534 9.245 -5.405 -3.743 1.00 0.00 C ATOM 528 O LYS A 534 10.415 -5.106 -3.980 1.00 0.00 O ATOM 529 CB LYS A 534 8.563 -7.802 -3.607 1.00 0.00 C ATOM 530 CG LYS A 534 8.230 -9.015 -2.752 1.00 0.00 C ATOM 531 CD LYS A 534 7.761 -10.176 -3.611 1.00 0.00 C ATOM 532 CE LYS A 534 8.839 -10.625 -4.582 1.00 0.00 C ATOM 533 NZ LYS A 534 8.326 -11.628 -5.546 1.00 0.00 N ATOM 0 H LYS A 534 7.066 -6.835 -1.895 1.00 0.00 H new ATOM 0 HA LYS A 534 9.828 -6.780 -2.215 1.00 0.00 H new ATOM 0 HB2 LYS A 534 7.706 -7.569 -4.239 1.00 0.00 H new ATOM 0 HB3 LYS A 534 9.390 -8.054 -4.271 1.00 0.00 H new ATOM 0 HG2 LYS A 534 9.109 -9.313 -2.180 1.00 0.00 H new ATOM 0 HG3 LYS A 534 7.454 -8.755 -2.032 1.00 0.00 H new ATOM 0 HD2 LYS A 534 7.476 -11.011 -2.971 1.00 0.00 H new ATOM 0 HD3 LYS A 534 6.870 -9.882 -4.166 1.00 0.00 H new ATOM 0 HE2 LYS A 534 9.222 -9.761 -5.125 1.00 0.00 H new ATOM 0 HE3 LYS A 534 9.675 -11.049 -4.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 534 9.090 -11.911 -6.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 534 7.983 -12.463 -5.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 534 7.544 -11.215 -6.094 1.00 0.00 H new ATOM 547 N ASP A 535 8.233 -4.737 -4.258 1.00 0.00 N ATOM 548 CA ASP A 535 8.483 -3.573 -5.094 1.00 0.00 C ATOM 549 C ASP A 535 8.481 -2.327 -4.248 1.00 0.00 C ATOM 550 O ASP A 535 9.245 -1.400 -4.455 1.00 0.00 O ATOM 551 CB ASP A 535 7.419 -3.424 -6.164 1.00 0.00 C ATOM 552 CG ASP A 535 7.846 -2.491 -7.273 1.00 0.00 C ATOM 553 OD1 ASP A 535 8.944 -2.699 -7.837 1.00 0.00 O ATOM 554 OD2 ASP A 535 7.093 -1.549 -7.589 1.00 0.00 O ATOM 0 H ASP A 535 7.250 -4.970 -4.119 1.00 0.00 H new ATOM 0 HA ASP A 535 9.453 -3.712 -5.572 1.00 0.00 H new ATOM 0 HB2 ASP A 535 7.190 -4.403 -6.584 1.00 0.00 H new ATOM 0 HB3 ASP A 535 6.501 -3.049 -5.711 1.00 0.00 H new ATOM 559 N HIS A 536 7.616 -2.329 -3.279 1.00 0.00 N ATOM 560 CA HIS A 536 7.353 -1.149 -2.512 1.00 0.00 C ATOM 561 C HIS A 536 8.552 -0.767 -1.664 1.00 0.00 C ATOM 562 O HIS A 536 8.788 0.405 -1.447 1.00 0.00 O ATOM 563 CB HIS A 536 6.130 -1.358 -1.620 1.00 0.00 C ATOM 564 CG HIS A 536 5.604 -0.102 -1.003 1.00 0.00 C ATOM 565 ND1 HIS A 536 5.011 0.905 -1.733 1.00 0.00 N ATOM 566 CD2 HIS A 536 5.554 0.293 0.300 1.00 0.00 C ATOM 567 CE1 HIS A 536 4.624 1.855 -0.877 1.00 0.00 C ATOM 568 NE2 HIS A 536 4.925 1.527 0.358 1.00 0.00 N ATOM 0 H HIS A 536 7.074 -3.146 -2.998 1.00 0.00 H new ATOM 0 HA HIS A 536 7.154 -0.335 -3.209 1.00 0.00 H new ATOM 0 HB2 HIS A 536 5.338 -1.820 -2.210 1.00 0.00 H new ATOM 0 HB3 HIS A 536 6.388 -2.060 -0.827 1.00 0.00 H new ATOM 0 HD2 HIS A 536 5.939 -0.261 1.144 1.00 0.00 H new ATOM 0 HE1 HIS A 536 4.129 2.771 -1.163 1.00 0.00 H new ATOM 0 HE2 HIS A 536 4.733 2.074 1.197 1.00 0.00 H new ATOM 576 N GLN A 537 9.313 -1.749 -1.192 1.00 0.00 N ATOM 577 CA GLN A 537 10.427 -1.464 -0.284 1.00 0.00 C ATOM 578 C GLN A 537 11.442 -0.509 -0.913 1.00 0.00 C ATOM 579 O GLN A 537 11.982 0.362 -0.229 1.00 0.00 O ATOM 580 CB GLN A 537 11.127 -2.752 0.158 1.00 0.00 C ATOM 581 CG GLN A 537 11.794 -3.503 -0.986 1.00 0.00 C ATOM 582 CD GLN A 537 12.349 -4.846 -0.567 1.00 0.00 C ATOM 583 OE1 GLN A 537 13.516 -4.959 -0.195 1.00 0.00 O ATOM 584 NE2 GLN A 537 11.514 -5.868 -0.615 1.00 0.00 N ATOM 0 H GLN A 537 9.185 -2.736 -1.416 1.00 0.00 H new ATOM 0 HA GLN A 537 10.001 -0.978 0.594 1.00 0.00 H new ATOM 0 HB2 GLN A 537 11.878 -2.509 0.909 1.00 0.00 H new ATOM 0 HB3 GLN A 537 10.398 -3.407 0.636 1.00 0.00 H new ATOM 0 HG2 GLN A 537 11.070 -3.649 -1.788 1.00 0.00 H new ATOM 0 HG3 GLN A 537 12.601 -2.893 -1.392 1.00 0.00 H new ATOM 0 HE21 GLN A 537 10.554 -5.728 -0.930 1.00 0.00 H new ATOM 0 HE22 GLN A 537 11.829 -6.797 -0.337 1.00 0.00 H new ATOM 593 N HIS A 538 11.702 -0.669 -2.206 1.00 0.00 N ATOM 594 CA HIS A 538 12.666 0.189 -2.884 1.00 0.00 C ATOM 595 C HIS A 538 12.052 1.535 -3.249 1.00 0.00 C ATOM 596 O HIS A 538 12.773 2.515 -3.438 1.00 0.00 O ATOM 597 CB HIS A 538 13.267 -0.500 -4.126 1.00 0.00 C ATOM 598 CG HIS A 538 12.386 -0.546 -5.340 1.00 0.00 C ATOM 599 ND1 HIS A 538 12.315 0.510 -6.215 1.00 0.00 N ATOM 600 CD2 HIS A 538 11.590 -1.541 -5.786 1.00 0.00 C ATOM 601 CE1 HIS A 538 11.481 0.132 -7.171 1.00 0.00 C ATOM 602 NE2 HIS A 538 11.019 -1.105 -6.955 1.00 0.00 N ATOM 0 H HIS A 538 11.265 -1.375 -2.799 1.00 0.00 H new ATOM 0 HA HIS A 538 13.481 0.373 -2.184 1.00 0.00 H new ATOM 0 HB2 HIS A 538 14.191 0.013 -4.391 1.00 0.00 H new ATOM 0 HB3 HIS A 538 13.536 -1.522 -3.857 1.00 0.00 H new ATOM 0 HD2 HIS A 538 11.432 -2.499 -5.312 1.00 0.00 H new ATOM 0 HE1 HIS A 538 11.208 0.744 -8.018 1.00 0.00 H new ATOM 0 HE2 HIS A 538 10.368 -1.623 -7.545 1.00 0.00 H new ATOM 610 N ILE A 539 10.727 1.600 -3.357 1.00 0.00 N ATOM 611 CA ILE A 539 10.078 2.865 -3.665 1.00 0.00 C ATOM 612 C ILE A 539 9.779 3.635 -2.375 1.00 0.00 C ATOM 613 O ILE A 539 9.967 4.850 -2.302 1.00 0.00 O ATOM 614 CB ILE A 539 8.787 2.659 -4.522 1.00 0.00 C ATOM 615 CG1 ILE A 539 7.510 2.496 -3.684 1.00 0.00 C ATOM 616 CG2 ILE A 539 8.954 1.460 -5.433 1.00 0.00 C ATOM 617 CD1 ILE A 539 6.792 3.799 -3.401 1.00 0.00 C ATOM 0 H ILE A 539 10.096 0.808 -3.238 1.00 0.00 H new ATOM 0 HA ILE A 539 10.764 3.460 -4.268 1.00 0.00 H new ATOM 0 HB ILE A 539 8.662 3.570 -5.108 1.00 0.00 H new ATOM 0 HG12 ILE A 539 6.829 1.823 -4.205 1.00 0.00 H new ATOM 0 HG13 ILE A 539 7.767 2.021 -2.737 1.00 0.00 H new ATOM 0 HG21 ILE A 539 8.049 1.325 -6.026 1.00 0.00 H new ATOM 0 HG22 ILE A 539 9.802 1.623 -6.098 1.00 0.00 H new ATOM 0 HG23 ILE A 539 9.131 0.568 -4.832 1.00 0.00 H new ATOM 0 HD11 ILE A 539 5.901 3.601 -2.805 1.00 0.00 H new ATOM 0 HD12 ILE A 539 7.455 4.468 -2.852 1.00 0.00 H new ATOM 0 HD13 ILE A 539 6.503 4.267 -4.342 1.00 0.00 H new ATOM 629 N CYS A 540 9.277 2.913 -1.388 1.00 0.00 N ATOM 630 CA CYS A 540 8.929 3.490 -0.105 1.00 0.00 C ATOM 631 C CYS A 540 10.119 4.245 0.485 1.00 0.00 C ATOM 632 O CYS A 540 11.193 3.681 0.714 1.00 0.00 O ATOM 633 CB CYS A 540 8.517 2.361 0.843 1.00 0.00 C ATOM 634 SG CYS A 540 7.559 2.899 2.287 1.00 0.00 S ATOM 0 H CYS A 540 9.100 1.911 -1.455 1.00 0.00 H new ATOM 0 HA CYS A 540 8.107 4.193 -0.237 1.00 0.00 H new ATOM 0 HB2 CYS A 540 7.930 1.632 0.285 1.00 0.00 H new ATOM 0 HB3 CYS A 540 9.415 1.849 1.189 1.00 0.00 H new ATOM 0 HG CYS A 540 6.566 3.642 1.897 1.00 0.00 H new ATOM 639 N GLY A 541 9.907 5.525 0.721 1.00 0.00 N ATOM 640 CA GLY A 541 10.969 6.368 1.222 1.00 0.00 C ATOM 641 C GLY A 541 11.227 7.559 0.329 1.00 0.00 C ATOM 642 O GLY A 541 12.025 8.432 0.667 1.00 0.00 O ATOM 0 H GLY A 541 9.016 5.999 0.575 1.00 0.00 H new ATOM 0 HA2 GLY A 541 10.712 6.716 2.222 1.00 0.00 H new ATOM 0 HA3 GLY A 541 11.883 5.781 1.314 1.00 0.00 H new