USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 323 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 NoAdj-H: A 536 HIS HE2 : A 536 HIS NE2 : A 602 ZNZN :(H bumps) USER MOD Set 1.1: A 506 ASN : amide:sc= 1.34 K(o=2.6,f=-11!) USER MOD Set 1.2: A 531 LYS NZ :NH3+ 160:sc= 1.26 (180deg=0) USER MOD Set 2.1: A 520 LYS NZ :NH3+ -139:sc= -0.289 (180deg=-1.46) USER MOD Set 2.2: A 543 SER OG : rot -150:sc= 0 USER MOD Single : A 500 MET CE :methyl 160:sc= -0.179 (180deg=-0.788) USER MOD Single : A 502 GLN :FLIP amide:sc= 0 F(o=-0.55,f=0) USER MOD Single : A 503 SER OG : rot 180:sc= 0 USER MOD Single : A 512 MET CE :methyl 166:sc= 0 (180deg=-0.357) 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= 1.15 K(o=1.2,f=-5.2!) USER MOD Single : A 522 ASN :FLIP amide:sc= -1.21 F(o=-1.9,f=-1.2) USER MOD Single : A 523 TYR OH : rot 20:sc= 1.22 USER MOD Single : A 525 SER OG : rot 180:sc=-0.00347 USER MOD Single : A 526 THR OG1 : rot 180:sc= 0 USER MOD Single : A 529 GLN : amide:sc= -2.21! C(o=-2.2!,f=-5.8!) USER MOD Single : A 534 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 537 GLN : amide:sc= -0.252 X(o=-0.25,f=-0.037) USER MOD Single : A 538 HIS : no HD1:sc= -1.62 K(o=-1.6,f=-3.9!) USER MOD Single : A 542 GLN : amide:sc= -0.369 X(o=-0.37,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 498 -16.930 -1.624 3.964 1.00 0.00 N ATOM 2 CA GLY A 498 -16.988 -1.515 2.487 1.00 0.00 C ATOM 3 C GLY A 498 -16.539 -0.153 2.011 1.00 0.00 C ATOM 4 O GLY A 498 -17.258 0.836 2.171 1.00 0.00 O ATOM 0 HA2 GLY A 498 -16.357 -2.283 2.040 1.00 0.00 H new ATOM 0 HA3 GLY A 498 -18.007 -1.702 2.148 1.00 0.00 H new ATOM 10 N ALA A 499 -15.352 -0.090 1.431 1.00 0.00 N ATOM 11 CA ALA A 499 -14.791 1.180 1.006 1.00 0.00 C ATOM 12 C ALA A 499 -14.831 1.319 -0.511 1.00 0.00 C ATOM 13 O ALA A 499 -14.982 0.330 -1.232 1.00 0.00 O ATOM 14 CB ALA A 499 -13.365 1.320 1.512 1.00 0.00 C ATOM 0 H ALA A 499 -14.761 -0.900 1.245 1.00 0.00 H new ATOM 0 HA ALA A 499 -15.398 1.978 1.433 1.00 0.00 H new ATOM 0 HB1 ALA A 499 -12.956 2.276 1.187 1.00 0.00 H new ATOM 0 HB2 ALA A 499 -13.359 1.275 2.601 1.00 0.00 H new ATOM 0 HB3 ALA A 499 -12.756 0.510 1.112 1.00 0.00 H new ATOM 20 N MET A 500 -14.731 2.556 -0.985 1.00 0.00 N ATOM 21 CA MET A 500 -14.653 2.829 -2.413 1.00 0.00 C ATOM 22 C MET A 500 -14.020 4.198 -2.651 1.00 0.00 C ATOM 23 O MET A 500 -14.179 4.792 -3.718 1.00 0.00 O ATOM 24 CB MET A 500 -16.046 2.763 -3.053 1.00 0.00 C ATOM 25 CG MET A 500 -17.034 3.762 -2.478 1.00 0.00 C ATOM 26 SD MET A 500 -18.694 3.570 -3.153 1.00 0.00 S ATOM 27 CE MET A 500 -19.108 1.923 -2.580 1.00 0.00 C ATOM 0 H MET A 500 -14.702 3.389 -0.397 1.00 0.00 H new ATOM 0 HA MET A 500 -14.028 2.068 -2.879 1.00 0.00 H new ATOM 0 HB2 MET A 500 -15.951 2.936 -4.125 1.00 0.00 H new ATOM 0 HB3 MET A 500 -16.446 1.757 -2.927 1.00 0.00 H new ATOM 0 HG2 MET A 500 -17.072 3.647 -1.395 1.00 0.00 H new ATOM 0 HG3 MET A 500 -16.680 4.773 -2.679 1.00 0.00 H new ATOM 0 HE1 MET A 500 -20.190 1.793 -2.598 1.00 0.00 H new ATOM 0 HE2 MET A 500 -18.643 1.183 -3.232 1.00 0.00 H new ATOM 0 HE3 MET A 500 -18.743 1.790 -1.561 1.00 0.00 H new ATOM 37 N GLU A 501 -13.290 4.684 -1.653 1.00 0.00 N ATOM 38 CA GLU A 501 -12.669 6.006 -1.719 1.00 0.00 C ATOM 39 C GLU A 501 -11.236 5.878 -2.218 1.00 0.00 C ATOM 40 O GLU A 501 -10.667 6.796 -2.810 1.00 0.00 O ATOM 41 CB GLU A 501 -12.644 6.658 -0.331 1.00 0.00 C ATOM 42 CG GLU A 501 -13.792 6.247 0.584 1.00 0.00 C ATOM 43 CD GLU A 501 -15.155 6.525 -0.007 1.00 0.00 C ATOM 44 OE1 GLU A 501 -15.505 7.710 -0.184 1.00 0.00 O ATOM 45 OE2 GLU A 501 -15.890 5.558 -0.287 1.00 0.00 O ATOM 0 H GLU A 501 -13.112 4.181 -0.784 1.00 0.00 H new ATOM 0 HA GLU A 501 -13.253 6.623 -2.401 1.00 0.00 H new ATOM 0 HB2 GLU A 501 -11.701 6.409 0.156 1.00 0.00 H new ATOM 0 HB3 GLU A 501 -12.663 7.741 -0.452 1.00 0.00 H new ATOM 0 HG2 GLU A 501 -13.709 5.183 0.804 1.00 0.00 H new ATOM 0 HG3 GLU A 501 -13.700 6.777 1.532 1.00 0.00 H new ATOM 52 N GLN A 502 -10.675 4.717 -1.958 1.00 0.00 N ATOM 53 CA GLN A 502 -9.278 4.432 -2.206 1.00 0.00 C ATOM 54 C GLN A 502 -9.135 2.982 -2.622 1.00 0.00 C ATOM 55 O GLN A 502 -9.888 2.130 -2.161 1.00 0.00 O ATOM 56 CB GLN A 502 -8.471 4.721 -0.933 1.00 0.00 C ATOM 57 CG GLN A 502 -9.011 4.043 0.318 1.00 0.00 C ATOM 58 CD GLN A 502 -8.466 4.656 1.594 1.00 0.00 C ATOM 59 OE1 GLN A 502 -7.274 5.223 1.522 1.00 0.00 O flip ATOM 60 NE2 GLN A 502 -9.123 4.637 2.634 1.00 0.00 N flip ATOM 0 H GLN A 502 -11.187 3.929 -1.561 1.00 0.00 H new ATOM 0 HA GLN A 502 -8.897 5.064 -3.008 1.00 0.00 H new ATOM 0 HB2 GLN A 502 -7.441 4.401 -1.089 1.00 0.00 H new ATOM 0 HB3 GLN A 502 -8.449 5.798 -0.768 1.00 0.00 H new ATOM 0 HG2 GLN A 502 -10.099 4.110 0.323 1.00 0.00 H new ATOM 0 HG3 GLN A 502 -8.757 2.983 0.291 1.00 0.00 H new ATOM 0 HE21 GLN A 502 -10.039 4.190 2.650 1.00 0.00 H new ATOM 0 HE22 GLN A 502 -8.751 5.069 3.480 1.00 0.00 H new ATOM 69 N SER A 503 -8.197 2.702 -3.505 1.00 0.00 N ATOM 70 CA SER A 503 -8.042 1.356 -4.025 1.00 0.00 C ATOM 71 C SER A 503 -6.742 0.715 -3.557 1.00 0.00 C ATOM 72 O SER A 503 -5.665 1.295 -3.688 1.00 0.00 O ATOM 73 CB SER A 503 -8.096 1.380 -5.549 1.00 0.00 C ATOM 74 OG SER A 503 -9.342 1.875 -5.999 1.00 0.00 O ATOM 0 H SER A 503 -7.534 3.383 -3.876 1.00 0.00 H new ATOM 0 HA SER A 503 -8.864 0.753 -3.640 1.00 0.00 H new ATOM 0 HB2 SER A 503 -7.290 2.004 -5.936 1.00 0.00 H new ATOM 0 HB3 SER A 503 -7.936 0.375 -5.939 1.00 0.00 H new ATOM 0 HG SER A 503 -9.356 1.884 -6.979 1.00 0.00 H new ATOM 80 N CYS A 504 -6.859 -0.494 -3.025 1.00 0.00 N ATOM 81 CA CYS A 504 -5.709 -1.278 -2.629 1.00 0.00 C ATOM 82 C CYS A 504 -4.834 -1.495 -3.846 1.00 0.00 C ATOM 83 O CYS A 504 -5.317 -1.910 -4.903 1.00 0.00 O ATOM 84 CB CYS A 504 -6.165 -2.632 -2.063 1.00 0.00 C ATOM 85 SG CYS A 504 -4.799 -3.728 -1.546 1.00 0.00 S ATOM 0 H CYS A 504 -7.754 -0.954 -2.858 1.00 0.00 H new ATOM 0 HA CYS A 504 -5.149 -0.752 -1.856 1.00 0.00 H new ATOM 0 HB2 CYS A 504 -6.816 -2.454 -1.207 1.00 0.00 H new ATOM 0 HB3 CYS A 504 -6.762 -3.145 -2.817 1.00 0.00 H new ATOM 90 N VAL A 505 -3.555 -1.170 -3.698 1.00 0.00 N ATOM 91 CA VAL A 505 -2.586 -1.324 -4.778 1.00 0.00 C ATOM 92 C VAL A 505 -2.595 -2.749 -5.279 1.00 0.00 C ATOM 93 O VAL A 505 -2.273 -3.015 -6.435 1.00 0.00 O ATOM 94 CB VAL A 505 -1.142 -0.999 -4.340 1.00 0.00 C ATOM 95 CG1 VAL A 505 -0.386 -0.293 -5.451 1.00 0.00 C ATOM 96 CG2 VAL A 505 -1.118 -0.187 -3.064 1.00 0.00 C ATOM 0 H VAL A 505 -3.162 -0.796 -2.834 1.00 0.00 H new ATOM 0 HA VAL A 505 -2.884 -0.620 -5.555 1.00 0.00 H new ATOM 0 HB VAL A 505 -0.639 -1.944 -4.135 1.00 0.00 H new ATOM 0 HG11 VAL A 505 0.629 -0.074 -5.119 1.00 0.00 H new ATOM 0 HG12 VAL A 505 -0.349 -0.935 -6.331 1.00 0.00 H new ATOM 0 HG13 VAL A 505 -0.894 0.638 -5.702 1.00 0.00 H new ATOM 0 HG21 VAL A 505 -0.085 0.023 -2.786 1.00 0.00 H new ATOM 0 HG22 VAL A 505 -1.650 0.752 -3.220 1.00 0.00 H new ATOM 0 HG23 VAL A 505 -1.602 -0.750 -2.265 1.00 0.00 H new ATOM 106 N ASN A 506 -2.970 -3.663 -4.398 1.00 0.00 N ATOM 107 CA ASN A 506 -2.950 -5.065 -4.722 1.00 0.00 C ATOM 108 C ASN A 506 -4.294 -5.530 -5.268 1.00 0.00 C ATOM 109 O ASN A 506 -4.349 -6.385 -6.150 1.00 0.00 O ATOM 110 CB ASN A 506 -2.607 -5.889 -3.487 1.00 0.00 C ATOM 111 CG ASN A 506 -2.465 -7.360 -3.807 1.00 0.00 C ATOM 112 OD1 ASN A 506 -1.826 -7.735 -4.788 1.00 0.00 O ATOM 113 ND2 ASN A 506 -3.106 -8.199 -3.015 1.00 0.00 N ATOM 0 H ASN A 506 -3.291 -3.450 -3.454 1.00 0.00 H new ATOM 0 HA ASN A 506 -2.190 -5.210 -5.489 1.00 0.00 H new ATOM 0 HB2 ASN A 506 -1.677 -5.521 -3.053 1.00 0.00 H new ATOM 0 HB3 ASN A 506 -3.385 -5.755 -2.735 1.00 0.00 H new ATOM 0 HD21 ASN A 506 -3.083 -9.200 -3.207 1.00 0.00 H new ATOM 0 HD22 ASN A 506 -3.625 -7.846 -2.211 1.00 0.00 H new ATOM 120 N CYS A 507 -5.376 -4.957 -4.759 1.00 0.00 N ATOM 121 CA CYS A 507 -6.699 -5.478 -5.056 1.00 0.00 C ATOM 122 C CYS A 507 -7.606 -4.434 -5.712 1.00 0.00 C ATOM 123 O CYS A 507 -7.766 -4.423 -6.933 1.00 0.00 O ATOM 124 CB CYS A 507 -7.346 -5.989 -3.774 1.00 0.00 C ATOM 125 SG CYS A 507 -6.232 -7.003 -2.761 1.00 0.00 S ATOM 0 H CYS A 507 -5.363 -4.142 -4.146 1.00 0.00 H new ATOM 0 HA CYS A 507 -6.576 -6.293 -5.769 1.00 0.00 H new ATOM 0 HB2 CYS A 507 -7.689 -5.139 -3.184 1.00 0.00 H new ATOM 0 HB3 CYS A 507 -8.228 -6.576 -4.030 1.00 0.00 H new ATOM 130 N GLY A 508 -8.194 -3.560 -4.901 1.00 0.00 N ATOM 131 CA GLY A 508 -9.159 -2.600 -5.415 1.00 0.00 C ATOM 132 C GLY A 508 -9.731 -1.703 -4.331 1.00 0.00 C ATOM 133 O GLY A 508 -9.157 -1.595 -3.252 1.00 0.00 O ATOM 0 H GLY A 508 -8.021 -3.498 -3.898 1.00 0.00 H new ATOM 0 HA2 GLY A 508 -8.681 -1.983 -6.176 1.00 0.00 H new ATOM 0 HA3 GLY A 508 -9.973 -3.136 -5.904 1.00 0.00 H new ATOM 137 N ARG A 509 -10.879 -1.082 -4.620 1.00 0.00 N ATOM 138 CA ARG A 509 -11.514 -0.065 -3.758 1.00 0.00 C ATOM 139 C ARG A 509 -11.707 -0.488 -2.297 1.00 0.00 C ATOM 140 O ARG A 509 -12.040 0.340 -1.454 1.00 0.00 O ATOM 141 CB ARG A 509 -12.886 0.279 -4.329 1.00 0.00 C ATOM 142 CG ARG A 509 -13.859 -0.888 -4.257 1.00 0.00 C ATOM 143 CD ARG A 509 -15.267 -0.475 -4.631 1.00 0.00 C ATOM 144 NE ARG A 509 -15.420 -0.225 -6.062 1.00 0.00 N ATOM 145 CZ ARG A 509 -16.589 -0.269 -6.693 1.00 0.00 C ATOM 146 NH1 ARG A 509 -17.693 -0.567 -6.021 1.00 0.00 N ATOM 147 NH2 ARG A 509 -16.656 -0.033 -7.996 1.00 0.00 N ATOM 0 H ARG A 509 -11.406 -1.271 -5.472 1.00 0.00 H new ATOM 0 HA ARG A 509 -10.830 0.784 -3.752 1.00 0.00 H new ATOM 0 HB2 ARG A 509 -13.300 1.127 -3.783 1.00 0.00 H new ATOM 0 HB3 ARG A 509 -12.775 0.591 -5.367 1.00 0.00 H new ATOM 0 HG2 ARG A 509 -13.524 -1.681 -4.925 1.00 0.00 H new ATOM 0 HG3 ARG A 509 -13.858 -1.300 -3.248 1.00 0.00 H new ATOM 0 HD2 ARG A 509 -15.963 -1.256 -4.326 1.00 0.00 H new ATOM 0 HD3 ARG A 509 -15.536 0.425 -4.078 1.00 0.00 H new ATOM 0 HE ARG A 509 -14.586 -0.005 -6.606 1.00 0.00 H new ATOM 0 HH11 ARG A 509 -17.644 -0.762 -5.021 1.00 0.00 H new ATOM 0 HH12 ARG A 509 -18.591 -0.601 -6.504 1.00 0.00 H new ATOM 0 HH21 ARG A 509 -15.808 0.184 -8.519 1.00 0.00 H new ATOM 0 HH22 ARG A 509 -17.556 -0.068 -8.475 1.00 0.00 H new ATOM 161 N GLU A 510 -11.508 -1.760 -2.005 1.00 0.00 N ATOM 162 CA GLU A 510 -11.676 -2.280 -0.653 1.00 0.00 C ATOM 163 C GLU A 510 -10.619 -1.719 0.317 1.00 0.00 C ATOM 164 O GLU A 510 -10.621 -2.049 1.506 1.00 0.00 O ATOM 165 CB GLU A 510 -11.633 -3.810 -0.663 1.00 0.00 C ATOM 166 CG GLU A 510 -12.264 -4.439 0.567 1.00 0.00 C ATOM 167 CD GLU A 510 -13.737 -4.100 0.698 1.00 0.00 C ATOM 168 OE1 GLU A 510 -14.064 -3.000 1.195 1.00 0.00 O ATOM 169 OE2 GLU A 510 -14.579 -4.939 0.313 1.00 0.00 O ATOM 0 H GLU A 510 -11.227 -2.461 -2.691 1.00 0.00 H new ATOM 0 HA GLU A 510 -12.652 -1.952 -0.295 1.00 0.00 H new ATOM 0 HB2 GLU A 510 -12.147 -4.175 -1.553 1.00 0.00 H new ATOM 0 HB3 GLU A 510 -10.596 -4.137 -0.737 1.00 0.00 H new ATOM 0 HG2 GLU A 510 -12.146 -5.522 0.519 1.00 0.00 H new ATOM 0 HG3 GLU A 510 -11.735 -4.099 1.457 1.00 0.00 H new ATOM 176 N ALA A 511 -9.713 -0.895 -0.206 1.00 0.00 N ATOM 177 CA ALA A 511 -8.632 -0.317 0.588 1.00 0.00 C ATOM 178 C ALA A 511 -9.149 0.364 1.852 1.00 0.00 C ATOM 179 O ALA A 511 -9.971 1.281 1.804 1.00 0.00 O ATOM 180 CB ALA A 511 -7.828 0.665 -0.241 1.00 0.00 C ATOM 0 H ALA A 511 -9.707 -0.611 -1.186 1.00 0.00 H new ATOM 0 HA ALA A 511 -7.986 -1.139 0.897 1.00 0.00 H new ATOM 0 HB1 ALA A 511 -7.027 1.085 0.368 1.00 0.00 H new ATOM 0 HB2 ALA A 511 -7.398 0.150 -1.100 1.00 0.00 H new ATOM 0 HB3 ALA A 511 -8.479 1.467 -0.588 1.00 0.00 H new ATOM 186 N MET A 512 -8.640 -0.101 2.978 1.00 0.00 N ATOM 187 CA MET A 512 -9.032 0.395 4.292 1.00 0.00 C ATOM 188 C MET A 512 -7.816 0.597 5.189 1.00 0.00 C ATOM 189 O MET A 512 -7.926 1.189 6.260 1.00 0.00 O ATOM 190 CB MET A 512 -10.020 -0.572 4.955 1.00 0.00 C ATOM 191 CG MET A 512 -9.470 -1.964 5.212 1.00 0.00 C ATOM 192 SD MET A 512 -10.675 -3.035 6.023 1.00 0.00 S ATOM 193 CE MET A 512 -9.744 -4.558 6.140 1.00 0.00 C ATOM 0 H MET A 512 -7.937 -0.839 3.011 1.00 0.00 H new ATOM 0 HA MET A 512 -9.518 1.361 4.154 1.00 0.00 H new ATOM 0 HB2 MET A 512 -10.345 -0.144 5.903 1.00 0.00 H new ATOM 0 HB3 MET A 512 -10.904 -0.656 4.323 1.00 0.00 H new ATOM 0 HG2 MET A 512 -9.166 -2.413 4.266 1.00 0.00 H new ATOM 0 HG3 MET A 512 -8.576 -1.891 5.832 1.00 0.00 H new ATOM 0 HE1 MET A 512 -10.244 -5.238 6.829 1.00 0.00 H new ATOM 0 HE2 MET A 512 -9.680 -5.022 5.156 1.00 0.00 H new ATOM 0 HE3 MET A 512 -8.740 -4.344 6.506 1.00 0.00 H new ATOM 203 N SER A 513 -6.661 0.100 4.774 1.00 0.00 N ATOM 204 CA SER A 513 -5.446 0.305 5.547 1.00 0.00 C ATOM 205 C SER A 513 -4.365 0.953 4.685 1.00 0.00 C ATOM 206 O SER A 513 -4.398 0.869 3.462 1.00 0.00 O ATOM 207 CB SER A 513 -4.964 -1.008 6.164 1.00 0.00 C ATOM 208 OG SER A 513 -3.873 -0.800 7.043 1.00 0.00 O ATOM 0 H SER A 513 -6.539 -0.441 3.918 1.00 0.00 H new ATOM 0 HA SER A 513 -5.669 0.987 6.368 1.00 0.00 H new ATOM 0 HB2 SER A 513 -5.784 -1.479 6.706 1.00 0.00 H new ATOM 0 HB3 SER A 513 -4.668 -1.696 5.372 1.00 0.00 H new ATOM 0 HG SER A 513 -3.590 -1.658 7.422 1.00 0.00 H new ATOM 214 N GLU A 514 -3.425 1.621 5.328 1.00 0.00 N ATOM 215 CA GLU A 514 -2.372 2.337 4.627 1.00 0.00 C ATOM 216 C GLU A 514 -0.997 1.846 5.067 1.00 0.00 C ATOM 217 O GLU A 514 -0.843 1.298 6.161 1.00 0.00 O ATOM 218 CB GLU A 514 -2.513 3.841 4.886 1.00 0.00 C ATOM 219 CG GLU A 514 -2.550 4.239 6.351 1.00 0.00 C ATOM 220 CD GLU A 514 -2.982 5.678 6.534 1.00 0.00 C ATOM 221 OE1 GLU A 514 -2.177 6.590 6.248 1.00 0.00 O ATOM 222 OE2 GLU A 514 -4.136 5.904 6.955 1.00 0.00 O ATOM 0 H GLU A 514 -3.369 1.683 6.345 1.00 0.00 H new ATOM 0 HA GLU A 514 -2.469 2.147 3.558 1.00 0.00 H new ATOM 0 HB2 GLU A 514 -1.681 4.357 4.406 1.00 0.00 H new ATOM 0 HB3 GLU A 514 -3.426 4.193 4.406 1.00 0.00 H new ATOM 0 HG2 GLU A 514 -3.235 3.583 6.888 1.00 0.00 H new ATOM 0 HG3 GLU A 514 -1.563 4.098 6.791 1.00 0.00 H new ATOM 229 N CYS A 515 -0.006 2.045 4.212 1.00 0.00 N ATOM 230 CA CYS A 515 1.368 1.704 4.534 1.00 0.00 C ATOM 231 C CYS A 515 1.912 2.675 5.563 1.00 0.00 C ATOM 232 O CYS A 515 1.821 3.891 5.406 1.00 0.00 O ATOM 233 CB CYS A 515 2.252 1.727 3.276 1.00 0.00 C ATOM 234 SG CYS A 515 4.038 1.938 3.607 1.00 0.00 S ATOM 0 H CYS A 515 -0.131 2.445 3.282 1.00 0.00 H new ATOM 0 HA CYS A 515 1.382 0.694 4.944 1.00 0.00 H new ATOM 0 HB2 CYS A 515 2.105 0.797 2.727 1.00 0.00 H new ATOM 0 HB3 CYS A 515 1.918 2.537 2.627 1.00 0.00 H new ATOM 239 N THR A 516 2.413 2.128 6.664 1.00 0.00 N ATOM 240 CA THR A 516 3.192 2.892 7.603 1.00 0.00 C ATOM 241 C THR A 516 4.603 3.048 7.046 1.00 0.00 C ATOM 242 O THR A 516 5.299 2.061 6.791 1.00 0.00 O ATOM 243 CB THR A 516 3.227 2.197 8.975 1.00 0.00 C ATOM 244 OG1 THR A 516 1.889 1.871 9.375 1.00 0.00 O ATOM 245 CG2 THR A 516 3.866 3.088 10.029 1.00 0.00 C ATOM 0 H THR A 516 2.286 1.149 6.921 1.00 0.00 H new ATOM 0 HA THR A 516 2.738 3.873 7.743 1.00 0.00 H new ATOM 0 HB THR A 516 3.826 1.291 8.885 1.00 0.00 H new ATOM 0 HG1 THR A 516 1.908 1.426 10.248 1.00 0.00 H new ATOM 0 HG21 THR A 516 3.876 2.569 10.987 1.00 0.00 H new ATOM 0 HG22 THR A 516 4.888 3.325 9.734 1.00 0.00 H new ATOM 0 HG23 THR A 516 3.292 4.010 10.122 1.00 0.00 H new ATOM 253 N GLY A 517 5.017 4.277 6.861 1.00 0.00 N ATOM 254 CA GLY A 517 6.250 4.544 6.159 1.00 0.00 C ATOM 255 C GLY A 517 6.034 5.569 5.077 1.00 0.00 C ATOM 256 O GLY A 517 6.749 6.569 5.004 1.00 0.00 O ATOM 0 H GLY A 517 4.521 5.107 7.185 1.00 0.00 H new ATOM 0 HA2 GLY A 517 7.004 4.901 6.860 1.00 0.00 H new ATOM 0 HA3 GLY A 517 6.633 3.622 5.722 1.00 0.00 H new ATOM 260 N CYS A 518 5.031 5.333 4.240 1.00 0.00 N ATOM 261 CA CYS A 518 4.614 6.336 3.287 1.00 0.00 C ATOM 262 C CYS A 518 3.094 6.360 3.231 1.00 0.00 C ATOM 263 O CYS A 518 2.447 5.324 3.319 1.00 0.00 O ATOM 264 CB CYS A 518 5.196 6.045 1.899 1.00 0.00 C ATOM 265 SG CYS A 518 4.362 4.688 1.005 1.00 0.00 S ATOM 0 H CYS A 518 4.500 4.463 4.207 1.00 0.00 H new ATOM 0 HA CYS A 518 4.985 7.310 3.604 1.00 0.00 H new ATOM 0 HB2 CYS A 518 5.138 6.951 1.296 1.00 0.00 H new ATOM 0 HB3 CYS A 518 6.253 5.799 2.005 1.00 0.00 H new ATOM 270 N HIS A 519 2.518 7.533 3.066 1.00 0.00 N ATOM 271 CA HIS A 519 1.072 7.644 3.015 1.00 0.00 C ATOM 272 C HIS A 519 0.621 7.920 1.594 1.00 0.00 C ATOM 273 O HIS A 519 -0.451 8.484 1.368 1.00 0.00 O ATOM 274 CB HIS A 519 0.576 8.747 3.955 1.00 0.00 C ATOM 275 CG HIS A 519 0.940 8.524 5.392 1.00 0.00 C ATOM 276 ND1 HIS A 519 0.126 7.864 6.289 1.00 0.00 N ATOM 277 CD2 HIS A 519 2.042 8.889 6.091 1.00 0.00 C ATOM 278 CE1 HIS A 519 0.708 7.835 7.471 1.00 0.00 C ATOM 279 NE2 HIS A 519 1.871 8.448 7.379 1.00 0.00 N ATOM 0 H HIS A 519 3.021 8.415 2.966 1.00 0.00 H new ATOM 0 HA HIS A 519 0.642 6.698 3.345 1.00 0.00 H new ATOM 0 HB2 HIS A 519 0.988 9.702 3.629 1.00 0.00 H new ATOM 0 HB3 HIS A 519 -0.508 8.823 3.872 1.00 0.00 H new ATOM 0 HD1 HIS A 519 -0.785 7.461 6.071 1.00 0.00 H new ATOM 0 HD2 HIS A 519 2.896 9.427 5.706 1.00 0.00 H new ATOM 0 HE1 HIS A 519 0.301 7.385 8.364 1.00 0.00 H new ATOM 288 N LYS A 520 1.436 7.509 0.632 1.00 0.00 N ATOM 289 CA LYS A 520 1.145 7.766 -0.770 1.00 0.00 C ATOM 290 C LYS A 520 0.248 6.688 -1.357 1.00 0.00 C ATOM 291 O LYS A 520 -0.509 6.949 -2.290 1.00 0.00 O ATOM 292 CB LYS A 520 2.436 7.852 -1.591 1.00 0.00 C ATOM 293 CG LYS A 520 3.337 6.636 -1.448 1.00 0.00 C ATOM 294 CD LYS A 520 4.343 6.510 -2.588 1.00 0.00 C ATOM 295 CE LYS A 520 5.243 7.732 -2.721 1.00 0.00 C ATOM 296 NZ LYS A 520 4.612 8.822 -3.514 1.00 0.00 N ATOM 0 H LYS A 520 2.303 6.997 0.797 1.00 0.00 H new ATOM 0 HA LYS A 520 0.624 8.722 -0.818 1.00 0.00 H new ATOM 0 HB2 LYS A 520 2.179 7.980 -2.642 1.00 0.00 H new ATOM 0 HB3 LYS A 520 2.990 8.740 -1.288 1.00 0.00 H new ATOM 0 HG2 LYS A 520 3.873 6.696 -0.501 1.00 0.00 H new ATOM 0 HG3 LYS A 520 2.723 5.736 -1.410 1.00 0.00 H new ATOM 0 HD2 LYS A 520 4.960 5.626 -2.426 1.00 0.00 H new ATOM 0 HD3 LYS A 520 3.806 6.356 -3.524 1.00 0.00 H new ATOM 0 HE2 LYS A 520 5.491 8.106 -1.728 1.00 0.00 H new ATOM 0 HE3 LYS A 520 6.180 7.439 -3.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 520 5.321 9.249 -4.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 520 3.834 8.432 -4.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 520 4.239 9.548 -2.870 1.00 0.00 H new ATOM 310 N VAL A 521 0.324 5.477 -0.827 1.00 0.00 N ATOM 311 CA VAL A 521 -0.466 4.373 -1.345 1.00 0.00 C ATOM 312 C VAL A 521 -1.368 3.819 -0.254 1.00 0.00 C ATOM 313 O VAL A 521 -1.147 4.066 0.934 1.00 0.00 O ATOM 314 CB VAL A 521 0.420 3.231 -1.893 1.00 0.00 C ATOM 315 CG1 VAL A 521 1.269 3.713 -3.062 1.00 0.00 C ATOM 316 CG2 VAL A 521 1.292 2.653 -0.789 1.00 0.00 C ATOM 0 H VAL A 521 0.925 5.235 -0.039 1.00 0.00 H new ATOM 0 HA VAL A 521 -1.064 4.765 -2.167 1.00 0.00 H new ATOM 0 HB VAL A 521 -0.234 2.440 -2.260 1.00 0.00 H new ATOM 0 HG11 VAL A 521 1.883 2.891 -3.429 1.00 0.00 H new ATOM 0 HG12 VAL A 521 0.619 4.066 -3.863 1.00 0.00 H new ATOM 0 HG13 VAL A 521 1.913 4.528 -2.732 1.00 0.00 H new ATOM 0 HG21 VAL A 521 1.908 1.851 -1.195 1.00 0.00 H new ATOM 0 HG22 VAL A 521 1.935 3.436 -0.386 1.00 0.00 H new ATOM 0 HG23 VAL A 521 0.659 2.258 0.006 1.00 0.00 H new ATOM 326 N ASN A 522 -2.394 3.100 -0.664 1.00 0.00 N ATOM 327 CA ASN A 522 -3.299 2.467 0.280 1.00 0.00 C ATOM 328 C ASN A 522 -3.504 1.000 -0.063 1.00 0.00 C ATOM 329 O ASN A 522 -3.464 0.606 -1.229 1.00 0.00 O ATOM 330 CB ASN A 522 -4.649 3.190 0.336 1.00 0.00 C ATOM 331 CG ASN A 522 -4.943 4.003 -0.908 1.00 0.00 C ATOM 332 OD1 ASN A 522 -5.455 3.356 -1.935 1.00 0.00 O flip ATOM 333 ND2 ASN A 522 -4.695 5.205 -0.947 1.00 0.00 N flip ATOM 0 H ASN A 522 -2.624 2.938 -1.645 1.00 0.00 H new ATOM 0 HA ASN A 522 -2.838 2.534 1.265 1.00 0.00 H new ATOM 0 HB2 ASN A 522 -5.442 2.455 0.478 1.00 0.00 H new ATOM 0 HB3 ASN A 522 -4.666 3.848 1.205 1.00 0.00 H new ATOM 0 HD21 ASN A 522 -4.299 5.671 -0.131 1.00 0.00 H new ATOM 0 HD22 ASN A 522 -4.885 5.738 -1.796 1.00 0.00 H new ATOM 340 N TYR A 523 -3.738 0.211 0.966 1.00 0.00 N ATOM 341 CA TYR A 523 -3.920 -1.221 0.831 1.00 0.00 C ATOM 342 C TYR A 523 -5.248 -1.604 1.455 1.00 0.00 C ATOM 343 O TYR A 523 -5.980 -0.745 1.945 1.00 0.00 O ATOM 344 CB TYR A 523 -2.785 -1.980 1.530 1.00 0.00 C ATOM 345 CG TYR A 523 -1.415 -1.750 0.934 1.00 0.00 C ATOM 346 CD1 TYR A 523 -0.941 -2.558 -0.091 1.00 0.00 C ATOM 347 CD2 TYR A 523 -0.592 -0.737 1.405 1.00 0.00 C ATOM 348 CE1 TYR A 523 0.315 -2.362 -0.631 1.00 0.00 C ATOM 349 CE2 TYR A 523 0.666 -0.536 0.872 1.00 0.00 C ATOM 350 CZ TYR A 523 1.115 -1.350 -0.147 1.00 0.00 C ATOM 351 OH TYR A 523 2.372 -1.158 -0.672 1.00 0.00 O ATOM 0 H TYR A 523 -3.808 0.547 1.926 1.00 0.00 H new ATOM 0 HA TYR A 523 -3.909 -1.486 -0.226 1.00 0.00 H new ATOM 0 HB2 TYR A 523 -2.764 -1.689 2.580 1.00 0.00 H new ATOM 0 HB3 TYR A 523 -3.006 -3.047 1.499 1.00 0.00 H new ATOM 0 HD1 TYR A 523 -1.565 -3.353 -0.472 1.00 0.00 H new ATOM 0 HD2 TYR A 523 -0.941 -0.096 2.201 1.00 0.00 H new ATOM 0 HE1 TYR A 523 0.668 -2.999 -1.429 1.00 0.00 H new ATOM 0 HE2 TYR A 523 1.296 0.255 1.251 1.00 0.00 H new ATOM 0 HH TYR A 523 2.426 -1.582 -1.554 1.00 0.00 H new ATOM 361 N CYS A 524 -5.555 -2.883 1.478 1.00 0.00 N ATOM 362 CA CYS A 524 -6.820 -3.318 2.028 1.00 0.00 C ATOM 363 C CYS A 524 -6.575 -4.310 3.161 1.00 0.00 C ATOM 364 O CYS A 524 -7.512 -4.784 3.804 1.00 0.00 O ATOM 365 CB CYS A 524 -7.715 -3.919 0.933 1.00 0.00 C ATOM 366 SG CYS A 524 -7.363 -5.651 0.497 1.00 0.00 S ATOM 0 H CYS A 524 -4.956 -3.630 1.128 1.00 0.00 H new ATOM 0 HA CYS A 524 -7.347 -2.456 2.436 1.00 0.00 H new ATOM 0 HB2 CYS A 524 -8.753 -3.848 1.257 1.00 0.00 H new ATOM 0 HB3 CYS A 524 -7.619 -3.310 0.034 1.00 0.00 H new ATOM 371 N SER A 525 -5.298 -4.598 3.407 1.00 0.00 N ATOM 372 CA SER A 525 -4.887 -5.509 4.464 1.00 0.00 C ATOM 373 C SER A 525 -3.364 -5.502 4.567 1.00 0.00 C ATOM 374 O SER A 525 -2.677 -5.083 3.629 1.00 0.00 O ATOM 375 CB SER A 525 -5.388 -6.929 4.170 1.00 0.00 C ATOM 376 OG SER A 525 -5.056 -7.829 5.216 1.00 0.00 O ATOM 0 H SER A 525 -4.521 -4.204 2.876 1.00 0.00 H new ATOM 0 HA SER A 525 -5.319 -5.181 5.410 1.00 0.00 H new ATOM 0 HB2 SER A 525 -6.469 -6.913 4.033 1.00 0.00 H new ATOM 0 HB3 SER A 525 -4.954 -7.282 3.235 1.00 0.00 H new ATOM 0 HG SER A 525 -5.391 -8.723 4.997 1.00 0.00 H new ATOM 382 N THR A 526 -2.844 -5.963 5.700 1.00 0.00 N ATOM 383 CA THR A 526 -1.406 -6.044 5.911 1.00 0.00 C ATOM 384 C THR A 526 -0.787 -7.086 4.983 1.00 0.00 C ATOM 385 O THR A 526 0.397 -7.011 4.642 1.00 0.00 O ATOM 386 CB THR A 526 -1.082 -6.386 7.381 1.00 0.00 C ATOM 387 OG1 THR A 526 -1.756 -5.463 8.245 1.00 0.00 O ATOM 388 CG2 THR A 526 0.417 -6.330 7.652 1.00 0.00 C ATOM 0 H THR A 526 -3.402 -6.288 6.490 1.00 0.00 H new ATOM 0 HA THR A 526 -0.978 -5.068 5.682 1.00 0.00 H new ATOM 0 HB THR A 526 -1.423 -7.403 7.574 1.00 0.00 H new ATOM 0 HG1 THR A 526 -1.552 -5.680 9.179 1.00 0.00 H new ATOM 0 HG21 THR A 526 0.607 -6.576 8.697 1.00 0.00 H new ATOM 0 HG22 THR A 526 0.930 -7.047 7.011 1.00 0.00 H new ATOM 0 HG23 THR A 526 0.787 -5.326 7.443 1.00 0.00 H new ATOM 396 N PHE A 527 -1.604 -8.045 4.552 1.00 0.00 N ATOM 397 CA PHE A 527 -1.165 -9.053 3.599 1.00 0.00 C ATOM 398 C PHE A 527 -0.707 -8.396 2.306 1.00 0.00 C ATOM 399 O PHE A 527 0.375 -8.695 1.799 1.00 0.00 O ATOM 400 CB PHE A 527 -2.304 -10.044 3.320 1.00 0.00 C ATOM 401 CG PHE A 527 -2.208 -10.751 1.990 1.00 0.00 C ATOM 402 CD1 PHE A 527 -1.184 -11.649 1.724 1.00 0.00 C ATOM 403 CD2 PHE A 527 -3.148 -10.507 0.999 1.00 0.00 C ATOM 404 CE1 PHE A 527 -1.103 -12.288 0.501 1.00 0.00 C ATOM 405 CE2 PHE A 527 -3.069 -11.143 -0.226 1.00 0.00 C ATOM 406 CZ PHE A 527 -2.046 -12.035 -0.475 1.00 0.00 C ATOM 0 H PHE A 527 -2.575 -8.142 4.850 1.00 0.00 H new ATOM 0 HA PHE A 527 -0.323 -9.597 4.027 1.00 0.00 H new ATOM 0 HB2 PHE A 527 -2.321 -10.791 4.114 1.00 0.00 H new ATOM 0 HB3 PHE A 527 -3.253 -9.509 3.365 1.00 0.00 H new ATOM 0 HD1 PHE A 527 -0.441 -11.851 2.482 1.00 0.00 H new ATOM 0 HD2 PHE A 527 -3.952 -9.811 1.187 1.00 0.00 H new ATOM 0 HE1 PHE A 527 -0.301 -12.986 0.309 1.00 0.00 H new ATOM 0 HE2 PHE A 527 -3.808 -10.942 -0.988 1.00 0.00 H new ATOM 0 HZ PHE A 527 -1.983 -12.534 -1.431 1.00 0.00 H new ATOM 416 N CYS A 528 -1.525 -7.492 1.783 1.00 0.00 N ATOM 417 CA CYS A 528 -1.199 -6.814 0.543 1.00 0.00 C ATOM 418 C CYS A 528 0.015 -5.918 0.731 1.00 0.00 C ATOM 419 O CYS A 528 0.850 -5.798 -0.161 1.00 0.00 O ATOM 420 CB CYS A 528 -2.402 -6.018 0.061 1.00 0.00 C ATOM 421 SG CYS A 528 -3.952 -6.962 0.129 1.00 0.00 S ATOM 0 H CYS A 528 -2.414 -7.215 2.199 1.00 0.00 H new ATOM 0 HA CYS A 528 -0.949 -7.555 -0.217 1.00 0.00 H new ATOM 0 HB2 CYS A 528 -2.503 -5.119 0.670 1.00 0.00 H new ATOM 0 HB3 CYS A 528 -2.227 -5.691 -0.964 1.00 0.00 H new ATOM 426 N GLN A 529 0.108 -5.302 1.907 1.00 0.00 N ATOM 427 CA GLN A 529 1.230 -4.434 2.233 1.00 0.00 C ATOM 428 C GLN A 529 2.543 -5.210 2.136 1.00 0.00 C ATOM 429 O GLN A 529 3.509 -4.755 1.522 1.00 0.00 O ATOM 430 CB GLN A 529 1.052 -3.865 3.652 1.00 0.00 C ATOM 431 CG GLN A 529 2.350 -3.448 4.328 1.00 0.00 C ATOM 432 CD GLN A 529 2.709 -2.004 4.066 1.00 0.00 C ATOM 433 OE1 GLN A 529 2.334 -1.123 4.833 1.00 0.00 O ATOM 434 NE2 GLN A 529 3.434 -1.750 2.990 1.00 0.00 N ATOM 0 H GLN A 529 -0.584 -5.390 2.651 1.00 0.00 H new ATOM 0 HA GLN A 529 1.261 -3.610 1.521 1.00 0.00 H new ATOM 0 HB2 GLN A 529 0.388 -3.002 3.604 1.00 0.00 H new ATOM 0 HB3 GLN A 529 0.558 -4.613 4.271 1.00 0.00 H new ATOM 0 HG2 GLN A 529 2.262 -3.606 5.403 1.00 0.00 H new ATOM 0 HG3 GLN A 529 3.159 -4.088 3.977 1.00 0.00 H new ATOM 0 HE21 GLN A 529 3.725 -2.513 2.379 1.00 0.00 H new ATOM 0 HE22 GLN A 529 3.703 -0.791 2.771 1.00 0.00 H new ATOM 443 N ARG A 530 2.561 -6.383 2.758 1.00 0.00 N ATOM 444 CA ARG A 530 3.752 -7.220 2.790 1.00 0.00 C ATOM 445 C ARG A 530 4.006 -7.875 1.426 1.00 0.00 C ATOM 446 O ARG A 530 5.151 -8.124 1.046 1.00 0.00 O ATOM 447 CB ARG A 530 3.617 -8.269 3.895 1.00 0.00 C ATOM 448 CG ARG A 530 4.824 -9.172 4.064 1.00 0.00 C ATOM 449 CD ARG A 530 4.580 -10.201 5.153 1.00 0.00 C ATOM 450 NE ARG A 530 3.452 -11.081 4.836 1.00 0.00 N ATOM 451 CZ ARG A 530 2.766 -11.779 5.742 1.00 0.00 C ATOM 452 NH1 ARG A 530 3.053 -11.662 7.033 1.00 0.00 N ATOM 453 NH2 ARG A 530 1.778 -12.578 5.352 1.00 0.00 N ATOM 0 H ARG A 530 1.759 -6.777 3.249 1.00 0.00 H new ATOM 0 HA ARG A 530 4.616 -6.593 3.010 1.00 0.00 H new ATOM 0 HB2 ARG A 530 3.427 -7.759 4.840 1.00 0.00 H new ATOM 0 HB3 ARG A 530 2.744 -8.887 3.685 1.00 0.00 H new ATOM 0 HG2 ARG A 530 5.041 -9.677 3.123 1.00 0.00 H new ATOM 0 HG3 ARG A 530 5.700 -8.573 4.313 1.00 0.00 H new ATOM 0 HD2 ARG A 530 5.479 -10.801 5.293 1.00 0.00 H new ATOM 0 HD3 ARG A 530 4.387 -9.691 6.097 1.00 0.00 H new ATOM 0 HE ARG A 530 3.173 -11.165 3.858 1.00 0.00 H new ATOM 0 HH11 ARG A 530 3.800 -11.037 7.335 1.00 0.00 H new ATOM 0 HH12 ARG A 530 2.526 -12.197 7.723 1.00 0.00 H new ATOM 0 HH21 ARG A 530 1.546 -12.656 4.362 1.00 0.00 H new ATOM 0 HH22 ARG A 530 1.252 -13.113 6.043 1.00 0.00 H new ATOM 467 N LYS A 531 2.932 -8.152 0.699 1.00 0.00 N ATOM 468 CA LYS A 531 3.035 -8.779 -0.617 1.00 0.00 C ATOM 469 C LYS A 531 3.630 -7.808 -1.636 1.00 0.00 C ATOM 470 O LYS A 531 4.510 -8.167 -2.418 1.00 0.00 O ATOM 471 CB LYS A 531 1.648 -9.220 -1.092 1.00 0.00 C ATOM 472 CG LYS A 531 1.664 -9.993 -2.397 1.00 0.00 C ATOM 473 CD LYS A 531 0.434 -9.691 -3.235 1.00 0.00 C ATOM 474 CE LYS A 531 0.486 -10.405 -4.579 1.00 0.00 C ATOM 475 NZ LYS A 531 -0.700 -10.099 -5.424 1.00 0.00 N ATOM 0 H LYS A 531 1.977 -7.953 0.997 1.00 0.00 H new ATOM 0 HA LYS A 531 3.690 -9.646 -0.532 1.00 0.00 H new ATOM 0 HB2 LYS A 531 1.190 -9.838 -0.320 1.00 0.00 H new ATOM 0 HB3 LYS A 531 1.018 -8.339 -1.210 1.00 0.00 H new ATOM 0 HG2 LYS A 531 2.562 -9.739 -2.961 1.00 0.00 H new ATOM 0 HG3 LYS A 531 1.710 -11.062 -2.188 1.00 0.00 H new ATOM 0 HD2 LYS A 531 -0.461 -9.997 -2.693 1.00 0.00 H new ATOM 0 HD3 LYS A 531 0.357 -8.616 -3.396 1.00 0.00 H new ATOM 0 HE2 LYS A 531 1.393 -10.113 -5.109 1.00 0.00 H new ATOM 0 HE3 LYS A 531 0.545 -11.481 -4.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 531 -0.481 -10.310 -6.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 531 -1.505 -10.681 -5.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 531 -0.944 -9.092 -5.329 1.00 0.00 H new ATOM 489 N ASP A 532 3.157 -6.571 -1.597 1.00 0.00 N ATOM 490 CA ASP A 532 3.605 -5.524 -2.509 1.00 0.00 C ATOM 491 C ASP A 532 4.988 -5.009 -2.120 1.00 0.00 C ATOM 492 O ASP A 532 5.648 -4.321 -2.895 1.00 0.00 O ATOM 493 CB ASP A 532 2.586 -4.383 -2.483 1.00 0.00 C ATOM 494 CG ASP A 532 2.859 -3.306 -3.518 1.00 0.00 C ATOM 495 OD1 ASP A 532 2.843 -3.623 -4.729 1.00 0.00 O ATOM 496 OD2 ASP A 532 3.069 -2.136 -3.126 1.00 0.00 O ATOM 0 H ASP A 532 2.449 -6.262 -0.930 1.00 0.00 H new ATOM 0 HA ASP A 532 3.680 -5.934 -3.516 1.00 0.00 H new ATOM 0 HB2 ASP A 532 1.589 -4.792 -2.650 1.00 0.00 H new ATOM 0 HB3 ASP A 532 2.583 -3.931 -1.491 1.00 0.00 H new ATOM 501 N TRP A 533 5.444 -5.410 -0.936 1.00 0.00 N ATOM 502 CA TRP A 533 6.711 -4.930 -0.381 1.00 0.00 C ATOM 503 C TRP A 533 7.888 -5.233 -1.314 1.00 0.00 C ATOM 504 O TRP A 533 8.887 -4.527 -1.318 1.00 0.00 O ATOM 505 CB TRP A 533 6.957 -5.550 0.999 1.00 0.00 C ATOM 506 CG TRP A 533 8.139 -4.961 1.702 1.00 0.00 C ATOM 507 CD1 TRP A 533 9.333 -5.572 1.955 1.00 0.00 C ATOM 508 CD2 TRP A 533 8.243 -3.634 2.233 1.00 0.00 C ATOM 509 NE1 TRP A 533 10.177 -4.704 2.604 1.00 0.00 N ATOM 510 CE2 TRP A 533 9.529 -3.509 2.789 1.00 0.00 C ATOM 511 CE3 TRP A 533 7.373 -2.539 2.291 1.00 0.00 C ATOM 512 CZ2 TRP A 533 9.969 -2.334 3.392 1.00 0.00 C ATOM 513 CZ3 TRP A 533 7.810 -1.372 2.891 1.00 0.00 C ATOM 514 CH2 TRP A 533 9.098 -1.278 3.434 1.00 0.00 C ATOM 0 H TRP A 533 4.951 -6.072 -0.336 1.00 0.00 H new ATOM 0 HA TRP A 533 6.637 -3.847 -0.279 1.00 0.00 H new ATOM 0 HB2 TRP A 533 6.069 -5.413 1.616 1.00 0.00 H new ATOM 0 HB3 TRP A 533 7.106 -6.624 0.887 1.00 0.00 H new ATOM 0 HD1 TRP A 533 9.578 -6.588 1.685 1.00 0.00 H new ATOM 0 HE1 TRP A 533 11.130 -4.914 2.900 1.00 0.00 H new ATOM 0 HE3 TRP A 533 6.379 -2.604 1.875 1.00 0.00 H new ATOM 0 HZ2 TRP A 533 10.961 -2.258 3.812 1.00 0.00 H new ATOM 0 HZ3 TRP A 533 7.148 -0.520 2.942 1.00 0.00 H new ATOM 0 HH2 TRP A 533 9.411 -0.353 3.896 1.00 0.00 H new ATOM 525 N LYS A 534 7.751 -6.275 -2.110 1.00 0.00 N ATOM 526 CA LYS A 534 8.772 -6.663 -3.080 1.00 0.00 C ATOM 527 C LYS A 534 9.092 -5.521 -4.043 1.00 0.00 C ATOM 528 O LYS A 534 10.264 -5.286 -4.340 1.00 0.00 O ATOM 529 CB LYS A 534 8.335 -7.911 -3.846 1.00 0.00 C ATOM 530 CG LYS A 534 8.041 -9.098 -2.944 1.00 0.00 C ATOM 531 CD LYS A 534 7.544 -10.288 -3.740 1.00 0.00 C ATOM 532 CE LYS A 534 7.199 -11.455 -2.832 1.00 0.00 C ATOM 533 NZ LYS A 534 6.704 -12.621 -3.605 1.00 0.00 N ATOM 0 H LYS A 534 6.930 -6.881 -2.107 1.00 0.00 H new ATOM 0 HA LYS A 534 9.684 -6.894 -2.530 1.00 0.00 H new ATOM 0 HB2 LYS A 534 7.444 -7.677 -4.429 1.00 0.00 H new ATOM 0 HB3 LYS A 534 9.117 -8.186 -4.554 1.00 0.00 H new ATOM 0 HG2 LYS A 534 8.943 -9.375 -2.398 1.00 0.00 H new ATOM 0 HG3 LYS A 534 7.294 -8.817 -2.202 1.00 0.00 H new ATOM 0 HD2 LYS A 534 6.665 -10.001 -4.316 1.00 0.00 H new ATOM 0 HD3 LYS A 534 8.308 -10.594 -4.455 1.00 0.00 H new ATOM 0 HE2 LYS A 534 8.081 -11.745 -2.260 1.00 0.00 H new ATOM 0 HE3 LYS A 534 6.440 -11.146 -2.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 534 6.478 -13.399 -2.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 534 5.849 -12.351 -4.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 534 7.438 -12.931 -4.273 1.00 0.00 H new ATOM 547 N ASP A 535 8.091 -4.805 -4.522 1.00 0.00 N ATOM 548 CA ASP A 535 8.366 -3.612 -5.323 1.00 0.00 C ATOM 549 C ASP A 535 8.390 -2.401 -4.428 1.00 0.00 C ATOM 550 O ASP A 535 9.180 -1.484 -4.591 1.00 0.00 O ATOM 551 CB ASP A 535 7.304 -3.390 -6.395 1.00 0.00 C ATOM 552 CG ASP A 535 7.681 -2.287 -7.370 1.00 0.00 C ATOM 553 OD1 ASP A 535 8.517 -2.536 -8.265 1.00 0.00 O ATOM 554 OD2 ASP A 535 7.143 -1.169 -7.253 1.00 0.00 O ATOM 0 H ASP A 535 7.103 -5.015 -4.379 1.00 0.00 H new ATOM 0 HA ASP A 535 9.330 -3.761 -5.810 1.00 0.00 H new ATOM 0 HB2 ASP A 535 7.148 -4.318 -6.945 1.00 0.00 H new ATOM 0 HB3 ASP A 535 6.357 -3.140 -5.917 1.00 0.00 H new ATOM 559 N HIS A 536 7.521 -2.422 -3.462 1.00 0.00 N ATOM 560 CA HIS A 536 7.260 -1.263 -2.670 1.00 0.00 C ATOM 561 C HIS A 536 8.476 -0.872 -1.845 1.00 0.00 C ATOM 562 O HIS A 536 8.694 0.299 -1.605 1.00 0.00 O ATOM 563 CB HIS A 536 6.058 -1.512 -1.764 1.00 0.00 C ATOM 564 CG HIS A 536 5.504 -0.279 -1.134 1.00 0.00 C ATOM 565 ND1 HIS A 536 4.896 0.733 -1.847 1.00 0.00 N ATOM 566 CD2 HIS A 536 5.440 0.085 0.172 1.00 0.00 C ATOM 567 CE1 HIS A 536 4.487 1.658 -0.972 1.00 0.00 C ATOM 568 NE2 HIS A 536 4.787 1.304 0.254 1.00 0.00 N ATOM 0 H HIS A 536 6.975 -3.243 -3.203 1.00 0.00 H new ATOM 0 HA HIS A 536 7.035 -0.434 -3.342 1.00 0.00 H new ATOM 0 HB2 HIS A 536 5.272 -1.994 -2.345 1.00 0.00 H new ATOM 0 HB3 HIS A 536 6.347 -2.210 -0.978 1.00 0.00 H new ATOM 0 HD1 HIS A 536 4.779 0.769 -2.860 1.00 0.00 H new ATOM 0 HD2 HIS A 536 5.831 -0.480 1.005 1.00 0.00 H new ATOM 0 HE1 HIS A 536 3.979 2.573 -1.239 1.00 0.00 H new ATOM 576 N GLN A 537 9.273 -1.844 -1.419 1.00 0.00 N ATOM 577 CA GLN A 537 10.410 -1.545 -0.546 1.00 0.00 C ATOM 578 C GLN A 537 11.409 -0.600 -1.216 1.00 0.00 C ATOM 579 O GLN A 537 11.982 0.262 -0.552 1.00 0.00 O ATOM 580 CB GLN A 537 11.114 -2.823 -0.091 1.00 0.00 C ATOM 581 CG GLN A 537 11.774 -3.592 -1.227 1.00 0.00 C ATOM 582 CD GLN A 537 12.236 -4.975 -0.815 1.00 0.00 C ATOM 583 OE1 GLN A 537 13.378 -5.170 -0.403 1.00 0.00 O ATOM 584 NE2 GLN A 537 11.342 -5.941 -0.913 1.00 0.00 N ATOM 0 H GLN A 537 9.160 -2.830 -1.656 1.00 0.00 H new ATOM 0 HA GLN A 537 10.008 -1.041 0.333 1.00 0.00 H new ATOM 0 HB2 GLN A 537 11.870 -2.567 0.651 1.00 0.00 H new ATOM 0 HB3 GLN A 537 10.390 -3.471 0.403 1.00 0.00 H new ATOM 0 HG2 GLN A 537 11.071 -3.681 -2.055 1.00 0.00 H new ATOM 0 HG3 GLN A 537 12.628 -3.024 -1.595 1.00 0.00 H new ATOM 0 HE21 GLN A 537 10.405 -5.736 -1.260 1.00 0.00 H new ATOM 0 HE22 GLN A 537 11.588 -6.893 -0.642 1.00 0.00 H new ATOM 593 N HIS A 538 11.628 -0.752 -2.519 1.00 0.00 N ATOM 594 CA HIS A 538 12.567 0.121 -3.213 1.00 0.00 C ATOM 595 C HIS A 538 11.931 1.471 -3.535 1.00 0.00 C ATOM 596 O HIS A 538 12.642 2.451 -3.770 1.00 0.00 O ATOM 597 CB HIS A 538 13.147 -0.541 -4.483 1.00 0.00 C ATOM 598 CG HIS A 538 12.227 -0.612 -5.672 1.00 0.00 C ATOM 599 ND1 HIS A 538 12.126 0.429 -6.563 1.00 0.00 N ATOM 600 CD2 HIS A 538 11.425 -1.620 -6.086 1.00 0.00 C ATOM 601 CE1 HIS A 538 11.273 0.031 -7.490 1.00 0.00 C ATOM 602 NE2 HIS A 538 10.825 -1.205 -7.246 1.00 0.00 N ATOM 0 H HIS A 538 11.179 -1.456 -3.105 1.00 0.00 H new ATOM 0 HA HIS A 538 13.402 0.295 -2.534 1.00 0.00 H new ATOM 0 HB2 HIS A 538 14.044 0.005 -4.775 1.00 0.00 H new ATOM 0 HB3 HIS A 538 13.459 -1.554 -4.230 1.00 0.00 H new ATOM 0 HD2 HIS A 538 11.284 -2.572 -5.595 1.00 0.00 H new ATOM 0 HE1 HIS A 538 10.975 0.629 -8.339 1.00 0.00 H new ATOM 0 HE2 HIS A 538 10.164 -1.736 -7.813 1.00 0.00 H new ATOM 610 N ILE A 539 10.602 1.534 -3.542 1.00 0.00 N ATOM 611 CA ILE A 539 9.919 2.794 -3.816 1.00 0.00 C ATOM 612 C ILE A 539 9.605 3.551 -2.514 1.00 0.00 C ATOM 613 O ILE A 539 9.804 4.763 -2.426 1.00 0.00 O ATOM 614 CB ILE A 539 8.632 2.561 -4.671 1.00 0.00 C ATOM 615 CG1 ILE A 539 7.393 2.236 -3.831 1.00 0.00 C ATOM 616 CG2 ILE A 539 8.865 1.451 -5.678 1.00 0.00 C ATOM 617 CD1 ILE A 539 6.575 3.457 -3.462 1.00 0.00 C ATOM 0 H ILE A 539 9.985 0.741 -3.364 1.00 0.00 H new ATOM 0 HA ILE A 539 10.592 3.420 -4.402 1.00 0.00 H new ATOM 0 HB ILE A 539 8.433 3.503 -5.182 1.00 0.00 H new ATOM 0 HG12 ILE A 539 6.762 1.539 -4.383 1.00 0.00 H new ATOM 0 HG13 ILE A 539 7.706 1.729 -2.918 1.00 0.00 H new ATOM 0 HG21 ILE A 539 7.961 1.299 -6.267 1.00 0.00 H new ATOM 0 HG22 ILE A 539 9.687 1.726 -6.339 1.00 0.00 H new ATOM 0 HG23 ILE A 539 9.115 0.529 -5.152 1.00 0.00 H new ATOM 0 HD11 ILE A 539 5.714 3.152 -2.868 1.00 0.00 H new ATOM 0 HD12 ILE A 539 7.190 4.145 -2.883 1.00 0.00 H new ATOM 0 HD13 ILE A 539 6.232 3.953 -4.370 1.00 0.00 H new ATOM 629 N CYS A 540 9.102 2.826 -1.531 1.00 0.00 N ATOM 630 CA CYS A 540 8.668 3.404 -0.267 1.00 0.00 C ATOM 631 C CYS A 540 9.753 4.286 0.353 1.00 0.00 C ATOM 632 O CYS A 540 10.891 3.860 0.568 1.00 0.00 O ATOM 633 CB CYS A 540 8.323 2.265 0.696 1.00 0.00 C ATOM 634 SG CYS A 540 7.366 2.770 2.159 1.00 0.00 S ATOM 0 H CYS A 540 8.982 1.815 -1.585 1.00 0.00 H new ATOM 0 HA CYS A 540 7.797 4.033 -0.452 1.00 0.00 H new ATOM 0 HB2 CYS A 540 7.758 1.507 0.153 1.00 0.00 H new ATOM 0 HB3 CYS A 540 9.249 1.796 1.029 1.00 0.00 H new ATOM 639 N GLY A 541 9.384 5.533 0.596 1.00 0.00 N ATOM 640 CA GLY A 541 10.306 6.476 1.194 1.00 0.00 C ATOM 641 C GLY A 541 10.655 7.628 0.277 1.00 0.00 C ATOM 642 O GLY A 541 11.430 8.508 0.649 1.00 0.00 O ATOM 0 H GLY A 541 8.459 5.911 0.389 1.00 0.00 H new ATOM 0 HA2 GLY A 541 9.869 6.870 2.112 1.00 0.00 H new ATOM 0 HA3 GLY A 541 11.220 5.953 1.475 1.00 0.00 H new ATOM 646 N GLN A 542 10.095 7.633 -0.927 1.00 0.00 N ATOM 647 CA GLN A 542 10.351 8.711 -1.878 1.00 0.00 C ATOM 648 C GLN A 542 9.726 10.019 -1.412 1.00 0.00 C ATOM 649 O GLN A 542 10.175 11.100 -1.790 1.00 0.00 O ATOM 650 CB GLN A 542 9.821 8.357 -3.269 1.00 0.00 C ATOM 651 CG GLN A 542 10.559 7.209 -3.941 1.00 0.00 C ATOM 652 CD GLN A 542 12.063 7.385 -3.914 1.00 0.00 C ATOM 653 OE1 GLN A 542 12.644 8.015 -4.797 1.00 0.00 O ATOM 654 NE2 GLN A 542 12.705 6.804 -2.916 1.00 0.00 N ATOM 0 H GLN A 542 9.464 6.908 -1.268 1.00 0.00 H new ATOM 0 HA GLN A 542 11.432 8.839 -1.934 1.00 0.00 H new ATOM 0 HB2 GLN A 542 8.765 8.099 -3.189 1.00 0.00 H new ATOM 0 HB3 GLN A 542 9.886 9.239 -3.906 1.00 0.00 H new ATOM 0 HG2 GLN A 542 10.298 6.274 -3.444 1.00 0.00 H new ATOM 0 HG3 GLN A 542 10.226 7.124 -4.975 1.00 0.00 H new ATOM 0 HE21 GLN A 542 12.184 6.291 -2.204 1.00 0.00 H new ATOM 0 HE22 GLN A 542 13.721 6.868 -2.857 1.00 0.00 H new ATOM 663 N SER A 543 8.703 9.920 -0.585 1.00 0.00 N ATOM 664 CA SER A 543 7.993 11.094 -0.114 1.00 0.00 C ATOM 665 C SER A 543 8.197 11.282 1.386 1.00 0.00 C ATOM 666 O SER A 543 7.944 10.370 2.175 1.00 0.00 O ATOM 667 CB SER A 543 6.505 10.959 -0.435 1.00 0.00 C ATOM 668 OG SER A 543 6.312 10.663 -1.811 1.00 0.00 O ATOM 0 H SER A 543 8.344 9.036 -0.224 1.00 0.00 H new ATOM 0 HA SER A 543 8.390 11.972 -0.623 1.00 0.00 H new ATOM 0 HB2 SER A 543 6.066 10.171 0.177 1.00 0.00 H new ATOM 0 HB3 SER A 543 5.988 11.884 -0.181 1.00 0.00 H new ATOM 0 HG SER A 543 5.454 11.033 -2.108 1.00 0.00 H new ATOM 674 N ALA A 544 8.676 12.455 1.768 1.00 0.00 N ATOM 675 CA ALA A 544 8.863 12.783 3.170 1.00 0.00 C ATOM 676 C ALA A 544 8.275 14.158 3.470 1.00 0.00 C ATOM 677 O ALA A 544 9.051 15.093 3.758 1.00 0.00 O ATOM 678 CB ALA A 544 10.343 12.735 3.527 1.00 0.00 C ATOM 679 OXT ALA A 544 7.040 14.308 3.367 1.00 0.00 O ATOM 0 H ALA A 544 8.943 13.198 1.122 1.00 0.00 H new ATOM 0 HA ALA A 544 8.340 12.047 3.781 1.00 0.00 H new ATOM 0 HB1 ALA A 544 10.471 12.983 4.581 1.00 0.00 H new ATOM 0 HB2 ALA A 544 10.730 11.733 3.340 1.00 0.00 H new ATOM 0 HB3 ALA A 544 10.888 13.455 2.916 1.00 0.00 H new TER 685 ALA A 544 HETATM 686 ZN ZN A 601 -5.590 -5.805 -0.933 1.00 0.00 ZN HETATM 687 ZN ZN A 602 5.123 2.627 1.697 1.00 0.00 ZN