USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 290 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 516 THR OG1 : rot 180:sc= 0.103 USER MOD Set 1.2: A 529 GLN : amide:sc= -2.22! C(o=-2.1!,f=-1.7!) USER MOD Single : A 503 SER OG : rot -26:sc= 0.164 USER MOD Single : A 506 ASN :FLIP amide:sc= -1 F(o=-4.3!,f=-1) 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 519 HIS : no HE2:sc= -4.86! C(o=-4.9!,f=-11!) USER MOD Single : A 520 LYS NZ :NH3+ -142:sc= -1.68! (180deg=-4!) USER MOD Single : A 522 ASN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 523 TYR OH : rot 180:sc= 0 USER MOD Single : A 525 SER OG : rot -124:sc= 0.129 USER MOD Single : A 526 THR OG1 : rot 180:sc= 0 USER MOD Single : A 531 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.062) USER MOD Single : A 534 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 537 GLN :FLIP amide:sc= -0.0227 F(o=-1.3!,f=-0.023) USER MOD Single : A 538 HIS :FLIP no HD1:sc= -0.878 F(o=-1.5,f=-0.88) USER MOD Single : A 542 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 543 SER OG : rot 180:sc= 0.0215 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 503 -8.726 -1.697 -0.717 1.00 0.95 N ATOM 2 CA SER A 503 -7.984 -2.714 -0.017 1.00 0.77 C ATOM 3 C SER A 503 -6.514 -2.576 -0.365 1.00 0.65 C ATOM 4 O SER A 503 -6.073 -1.481 -0.723 1.00 0.91 O ATOM 5 CB SER A 503 -8.518 -4.085 -0.430 1.00 0.84 C ATOM 6 OG SER A 503 -8.499 -4.242 -1.842 1.00 1.32 O ATOM 0 HA SER A 503 -8.098 -2.604 1.061 1.00 0.77 H new ATOM 0 HB2 SER A 503 -7.916 -4.867 0.033 1.00 0.84 H new ATOM 0 HB3 SER A 503 -9.537 -4.207 -0.062 1.00 0.84 H new ATOM 0 HG SER A 503 -8.559 -3.362 -2.270 1.00 1.32 H new ATOM 12 N CYS A 504 -5.762 -3.667 -0.253 1.00 0.45 N ATOM 13 CA CYS A 504 -4.396 -3.696 -0.739 1.00 0.34 C ATOM 14 C CYS A 504 -4.342 -3.097 -2.137 1.00 0.38 C ATOM 15 O CYS A 504 -5.144 -3.454 -3.006 1.00 0.47 O ATOM 16 CB CYS A 504 -3.865 -5.138 -0.773 1.00 0.25 C ATOM 17 SG CYS A 504 -2.107 -5.286 -1.228 1.00 0.27 S ATOM 0 H CYS A 504 -6.080 -4.539 0.170 1.00 0.45 H new ATOM 0 HA CYS A 504 -3.771 -3.111 -0.064 1.00 0.34 H new ATOM 0 HB2 CYS A 504 -4.012 -5.589 0.208 1.00 0.25 H new ATOM 0 HB3 CYS A 504 -4.460 -5.714 -1.481 1.00 0.25 H new ATOM 22 N VAL A 505 -3.399 -2.195 -2.353 1.00 0.38 N ATOM 23 CA VAL A 505 -3.213 -1.567 -3.656 1.00 0.44 C ATOM 24 C VAL A 505 -2.538 -2.559 -4.615 1.00 0.50 C ATOM 25 O VAL A 505 -1.926 -2.186 -5.616 1.00 0.63 O ATOM 26 CB VAL A 505 -2.394 -0.252 -3.531 1.00 0.44 C ATOM 27 CG1 VAL A 505 -2.427 0.550 -4.827 1.00 0.54 C ATOM 28 CG2 VAL A 505 -2.917 0.593 -2.379 1.00 0.45 C ATOM 0 H VAL A 505 -2.744 -1.878 -1.638 1.00 0.38 H new ATOM 0 HA VAL A 505 -4.188 -1.299 -4.062 1.00 0.44 H new ATOM 0 HB VAL A 505 -1.358 -0.525 -3.330 1.00 0.44 H new ATOM 0 HG11 VAL A 505 -1.845 1.463 -4.705 1.00 0.54 H new ATOM 0 HG12 VAL A 505 -2.002 -0.046 -5.635 1.00 0.54 H new ATOM 0 HG13 VAL A 505 -3.458 0.807 -5.070 1.00 0.54 H new ATOM 0 HG21 VAL A 505 -2.332 1.510 -2.306 1.00 0.45 H new ATOM 0 HG22 VAL A 505 -3.963 0.843 -2.557 1.00 0.45 H new ATOM 0 HG23 VAL A 505 -2.831 0.032 -1.448 1.00 0.45 H new ATOM 38 N ASN A 506 -2.658 -3.841 -4.286 1.00 0.50 N ATOM 39 CA ASN A 506 -2.043 -4.903 -5.073 1.00 0.58 C ATOM 40 C ASN A 506 -2.903 -6.176 -5.083 1.00 0.57 C ATOM 41 O ASN A 506 -2.928 -6.902 -6.081 1.00 0.67 O ATOM 42 CB ASN A 506 -0.638 -5.209 -4.538 1.00 0.59 C ATOM 43 CG ASN A 506 0.084 -6.284 -5.333 1.00 0.74 C ATOM 44 OD1 ASN A 506 0.936 -7.041 -4.663 1.00 1.40 O flip ATOM 45 ND2 ASN A 506 -0.123 -6.434 -6.537 1.00 1.28 N flip ATOM 0 H ASN A 506 -3.179 -4.171 -3.474 1.00 0.50 H new ATOM 0 HA ASN A 506 -1.966 -4.553 -6.103 1.00 0.58 H new ATOM 0 HB2 ASN A 506 -0.044 -4.295 -4.552 1.00 0.59 H new ATOM 0 HB3 ASN A 506 -0.713 -5.525 -3.497 1.00 0.59 H new ATOM 0 HD21 ASN A 506 -0.788 -5.830 -7.019 1.00 1.28 H new ATOM 0 HD22 ASN A 506 0.371 -7.163 -7.052 1.00 1.28 H new ATOM 52 N CYS A 507 -3.629 -6.445 -3.992 1.00 0.50 N ATOM 53 CA CYS A 507 -4.408 -7.682 -3.900 1.00 0.56 C ATOM 54 C CYS A 507 -5.774 -7.463 -3.225 1.00 0.65 C ATOM 55 O CYS A 507 -6.751 -7.097 -3.880 1.00 0.81 O ATOM 56 CB CYS A 507 -3.642 -8.758 -3.132 1.00 0.60 C ATOM 57 SG CYS A 507 -1.841 -8.516 -3.083 1.00 0.54 S ATOM 0 H CYS A 507 -3.693 -5.836 -3.176 1.00 0.50 H new ATOM 0 HA CYS A 507 -4.578 -8.012 -4.925 1.00 0.56 H new ATOM 0 HB2 CYS A 507 -4.018 -8.794 -2.110 1.00 0.60 H new ATOM 0 HB3 CYS A 507 -3.853 -9.728 -3.583 1.00 0.60 H new ATOM 62 N GLY A 508 -5.817 -7.678 -1.907 1.00 0.66 N ATOM 63 CA GLY A 508 -7.072 -7.643 -1.169 1.00 0.84 C ATOM 64 C GLY A 508 -6.885 -7.155 0.248 1.00 0.72 C ATOM 65 O GLY A 508 -5.837 -6.630 0.563 1.00 1.20 O ATOM 0 H GLY A 508 -4.996 -7.877 -1.335 1.00 0.66 H new ATOM 0 HA2 GLY A 508 -7.778 -6.993 -1.686 1.00 0.84 H new ATOM 0 HA3 GLY A 508 -7.511 -8.641 -1.153 1.00 0.84 H new ATOM 69 N ARG A 509 -7.902 -7.333 1.098 1.00 0.81 N ATOM 70 CA ARG A 509 -7.804 -6.985 2.526 1.00 1.00 C ATOM 71 C ARG A 509 -7.645 -5.470 2.715 1.00 0.78 C ATOM 72 O ARG A 509 -6.908 -4.819 1.988 1.00 0.64 O ATOM 73 CB ARG A 509 -6.613 -7.730 3.156 1.00 1.37 C ATOM 74 CG ARG A 509 -6.503 -7.623 4.671 1.00 1.95 C ATOM 75 CD ARG A 509 -7.519 -8.506 5.380 1.00 2.44 C ATOM 76 NE ARG A 509 -8.869 -7.960 5.308 1.00 3.01 N ATOM 77 CZ ARG A 509 -9.903 -8.572 4.741 1.00 3.95 C ATOM 78 NH1 ARG A 509 -9.778 -9.805 4.266 1.00 4.43 N ATOM 79 NH2 ARG A 509 -11.074 -7.955 4.680 1.00 4.80 N ATOM 0 H ARG A 509 -8.806 -7.717 0.824 1.00 0.81 H new ATOM 0 HA ARG A 509 -8.726 -7.288 3.023 1.00 1.00 H new ATOM 0 HB2 ARG A 509 -6.682 -8.784 2.887 1.00 1.37 H new ATOM 0 HB3 ARG A 509 -5.693 -7.348 2.714 1.00 1.37 H new ATOM 0 HG2 ARG A 509 -5.497 -7.906 4.982 1.00 1.95 H new ATOM 0 HG3 ARG A 509 -6.651 -6.586 4.973 1.00 1.95 H new ATOM 0 HD2 ARG A 509 -7.507 -9.501 4.934 1.00 2.44 H new ATOM 0 HD3 ARG A 509 -7.231 -8.621 6.425 1.00 2.44 H new ATOM 0 HE ARG A 509 -9.031 -7.042 5.723 1.00 3.01 H new ATOM 0 HH11 ARG A 509 -8.883 -10.290 4.335 1.00 4.43 H new ATOM 0 HH12 ARG A 509 -10.577 -10.268 3.832 1.00 4.43 H new ATOM 0 HH21 ARG A 509 -11.177 -7.017 5.067 1.00 4.80 H new ATOM 0 HH22 ARG A 509 -11.873 -8.418 4.246 1.00 4.80 H new ATOM 93 N GLU A 510 -8.321 -4.898 3.703 1.00 0.87 N ATOM 94 CA GLU A 510 -8.238 -3.453 3.934 1.00 0.88 C ATOM 95 C GLU A 510 -6.914 -3.069 4.604 1.00 0.83 C ATOM 96 O GLU A 510 -6.807 -2.000 5.211 1.00 1.35 O ATOM 97 CB GLU A 510 -9.432 -2.931 4.750 1.00 1.08 C ATOM 98 CG GLU A 510 -9.546 -3.486 6.164 1.00 1.42 C ATOM 99 CD GLU A 510 -9.903 -4.951 6.189 1.00 2.04 C ATOM 100 OE1 GLU A 510 -11.006 -5.314 5.725 1.00 2.18 O ATOM 101 OE2 GLU A 510 -9.071 -5.755 6.646 1.00 2.82 O ATOM 0 H GLU A 510 -8.927 -5.400 4.352 1.00 0.87 H new ATOM 0 HA GLU A 510 -8.275 -2.975 2.955 1.00 0.88 H new ATOM 0 HB2 GLU A 510 -9.364 -1.845 4.808 1.00 1.08 H new ATOM 0 HB3 GLU A 510 -10.350 -3.165 4.210 1.00 1.08 H new ATOM 0 HG2 GLU A 510 -8.600 -3.338 6.685 1.00 1.42 H new ATOM 0 HG3 GLU A 510 -10.302 -2.923 6.711 1.00 1.42 H new ATOM 108 N ALA A 511 -5.927 -3.968 4.493 1.00 0.56 N ATOM 109 CA ALA A 511 -4.562 -3.743 4.966 1.00 0.49 C ATOM 110 C ALA A 511 -4.452 -3.877 6.480 1.00 0.47 C ATOM 111 O ALA A 511 -5.394 -3.591 7.223 1.00 0.69 O ATOM 112 CB ALA A 511 -4.041 -2.390 4.501 1.00 0.66 C ATOM 0 H ALA A 511 -6.060 -4.884 4.065 1.00 0.56 H new ATOM 0 HA ALA A 511 -3.937 -4.521 4.527 1.00 0.49 H new ATOM 0 HB1 ALA A 511 -3.024 -2.247 4.866 1.00 0.66 H new ATOM 0 HB2 ALA A 511 -4.044 -2.354 3.412 1.00 0.66 H new ATOM 0 HB3 ALA A 511 -4.681 -1.599 4.892 1.00 0.66 H new ATOM 118 N MET A 512 -3.293 -4.341 6.929 1.00 0.46 N ATOM 119 CA MET A 512 -3.021 -4.487 8.352 1.00 0.54 C ATOM 120 C MET A 512 -2.180 -3.312 8.818 1.00 0.47 C ATOM 121 O MET A 512 -2.564 -2.574 9.722 1.00 0.51 O ATOM 122 CB MET A 512 -2.300 -5.809 8.633 1.00 0.73 C ATOM 123 CG MET A 512 -3.087 -7.032 8.187 1.00 0.86 C ATOM 124 SD MET A 512 -2.220 -8.585 8.496 1.00 1.15 S ATOM 125 CE MET A 512 -3.402 -9.753 7.822 1.00 2.04 C ATOM 0 H MET A 512 -2.522 -4.624 6.324 1.00 0.46 H new ATOM 0 HA MET A 512 -3.963 -4.500 8.900 1.00 0.54 H new ATOM 0 HB2 MET A 512 -1.335 -5.803 8.127 1.00 0.73 H new ATOM 0 HB3 MET A 512 -2.099 -5.885 9.702 1.00 0.73 H new ATOM 0 HG2 MET A 512 -4.045 -7.049 8.706 1.00 0.86 H new ATOM 0 HG3 MET A 512 -3.303 -6.949 7.122 1.00 0.86 H new ATOM 0 HE1 MET A 512 -3.017 -10.766 7.934 1.00 2.04 H new ATOM 0 HE2 MET A 512 -4.348 -9.663 8.356 1.00 2.04 H new ATOM 0 HE3 MET A 512 -3.561 -9.541 6.765 1.00 2.04 H new ATOM 135 N SER A 513 -1.027 -3.145 8.190 1.00 0.42 N ATOM 136 CA SER A 513 -0.217 -1.962 8.401 1.00 0.37 C ATOM 137 C SER A 513 -0.090 -1.174 7.113 1.00 0.29 C ATOM 138 O SER A 513 -0.503 -1.623 6.043 1.00 0.34 O ATOM 139 CB SER A 513 1.180 -2.307 8.894 1.00 0.44 C ATOM 140 OG SER A 513 1.140 -3.106 10.064 1.00 0.99 O ATOM 0 H SER A 513 -0.633 -3.816 7.530 1.00 0.42 H new ATOM 0 HA SER A 513 -0.720 -1.368 9.164 1.00 0.37 H new ATOM 0 HB2 SER A 513 1.722 -2.836 8.110 1.00 0.44 H new ATOM 0 HB3 SER A 513 1.731 -1.389 9.099 1.00 0.44 H new ATOM 0 HG SER A 513 2.054 -3.310 10.352 1.00 0.99 H new ATOM 146 N GLU A 514 0.492 0.001 7.233 1.00 0.28 N ATOM 147 CA GLU A 514 0.744 0.863 6.102 1.00 0.25 C ATOM 148 C GLU A 514 2.227 0.850 5.774 1.00 0.26 C ATOM 149 O GLU A 514 3.027 0.419 6.607 1.00 0.33 O ATOM 150 CB GLU A 514 0.282 2.254 6.451 1.00 0.29 C ATOM 151 CG GLU A 514 -1.104 2.254 7.043 1.00 0.42 C ATOM 152 CD GLU A 514 -1.188 3.095 8.296 1.00 0.73 C ATOM 153 OE1 GLU A 514 -0.481 2.789 9.273 1.00 0.96 O ATOM 154 OE2 GLU A 514 -1.974 4.071 8.307 1.00 0.98 O ATOM 0 H GLU A 514 0.805 0.385 8.125 1.00 0.28 H new ATOM 0 HA GLU A 514 0.200 0.514 5.224 1.00 0.25 H new ATOM 0 HB2 GLU A 514 0.979 2.701 7.159 1.00 0.29 H new ATOM 0 HB3 GLU A 514 0.294 2.876 5.556 1.00 0.29 H new ATOM 0 HG2 GLU A 514 -1.812 2.631 6.306 1.00 0.42 H new ATOM 0 HG3 GLU A 514 -1.399 1.230 7.274 1.00 0.42 H new ATOM 161 N CYS A 515 2.578 1.284 4.561 1.00 0.26 N ATOM 162 CA CYS A 515 3.981 1.423 4.153 1.00 0.29 C ATOM 163 C CYS A 515 4.782 2.063 5.280 1.00 0.28 C ATOM 164 O CYS A 515 4.660 3.254 5.524 1.00 0.27 O ATOM 165 CB CYS A 515 4.069 2.275 2.888 1.00 0.32 C ATOM 166 SG CYS A 515 5.761 2.556 2.283 1.00 0.38 S ATOM 0 H CYS A 515 1.907 1.547 3.839 1.00 0.26 H new ATOM 0 HA CYS A 515 4.397 0.438 3.941 1.00 0.29 H new ATOM 0 HB2 CYS A 515 3.490 1.793 2.100 1.00 0.32 H new ATOM 0 HB3 CYS A 515 3.601 3.240 3.082 1.00 0.32 H new ATOM 171 N THR A 516 5.610 1.274 5.953 1.00 0.30 N ATOM 172 CA THR A 516 6.171 1.661 7.246 1.00 0.31 C ATOM 173 C THR A 516 7.116 2.865 7.167 1.00 0.39 C ATOM 174 O THR A 516 7.604 3.335 8.191 1.00 0.67 O ATOM 175 CB THR A 516 6.896 0.475 7.892 1.00 0.36 C ATOM 176 OG1 THR A 516 6.542 -0.733 7.204 1.00 0.53 O ATOM 177 CG2 THR A 516 6.518 0.348 9.358 1.00 0.63 C ATOM 0 H THR A 516 5.911 0.356 5.624 1.00 0.30 H new ATOM 0 HA THR A 516 5.325 1.964 7.863 1.00 0.31 H new ATOM 0 HB THR A 516 7.971 0.644 7.821 1.00 0.36 H new ATOM 0 HG1 THR A 516 7.006 -1.492 7.615 1.00 0.53 H new ATOM 0 HG21 THR A 516 7.044 -0.500 9.797 1.00 0.63 H new ATOM 0 HG22 THR A 516 6.796 1.260 9.886 1.00 0.63 H new ATOM 0 HG23 THR A 516 5.443 0.192 9.444 1.00 0.63 H new ATOM 185 N GLY A 517 7.350 3.372 5.968 1.00 0.34 N ATOM 186 CA GLY A 517 8.183 4.546 5.820 1.00 0.39 C ATOM 187 C GLY A 517 7.376 5.832 5.772 1.00 0.36 C ATOM 188 O GLY A 517 7.931 6.920 5.917 1.00 0.40 O ATOM 0 H GLY A 517 6.979 2.993 5.096 1.00 0.34 H new ATOM 0 HA2 GLY A 517 8.888 4.594 6.650 1.00 0.39 H new ATOM 0 HA3 GLY A 517 8.772 4.457 4.907 1.00 0.39 H new ATOM 192 N CYS A 518 6.063 5.708 5.600 1.00 0.33 N ATOM 193 CA CYS A 518 5.209 6.876 5.418 1.00 0.33 C ATOM 194 C CYS A 518 3.777 6.602 5.881 1.00 0.28 C ATOM 195 O CYS A 518 3.140 7.429 6.533 1.00 0.31 O ATOM 196 CB CYS A 518 5.197 7.265 3.945 1.00 0.34 C ATOM 197 SG CYS A 518 4.421 6.017 2.866 1.00 0.31 S ATOM 0 H CYS A 518 5.570 4.815 5.583 1.00 0.33 H new ATOM 0 HA CYS A 518 5.611 7.689 6.023 1.00 0.33 H new ATOM 0 HB2 CYS A 518 4.667 8.211 3.832 1.00 0.34 H new ATOM 0 HB3 CYS A 518 6.222 7.433 3.614 1.00 0.34 H new ATOM 202 N HIS A 519 3.298 5.414 5.518 1.00 0.25 N ATOM 203 CA HIS A 519 1.945 4.948 5.797 1.00 0.23 C ATOM 204 C HIS A 519 0.942 5.744 4.967 1.00 0.25 C ATOM 205 O HIS A 519 -0.226 5.864 5.325 1.00 0.30 O ATOM 206 CB HIS A 519 1.596 4.983 7.305 1.00 0.25 C ATOM 207 CG HIS A 519 2.538 4.203 8.171 1.00 0.24 C ATOM 208 ND1 HIS A 519 2.134 3.417 9.226 1.00 0.27 N ATOM 209 CD2 HIS A 519 3.871 4.108 8.133 1.00 0.27 C ATOM 210 CE1 HIS A 519 3.198 2.878 9.794 1.00 0.30 C ATOM 211 NE2 HIS A 519 4.269 3.287 9.153 1.00 0.31 N ATOM 0 H HIS A 519 3.858 4.731 5.007 1.00 0.25 H new ATOM 0 HA HIS A 519 1.890 3.899 5.507 1.00 0.23 H new ATOM 0 HB2 HIS A 519 1.586 6.020 7.640 1.00 0.25 H new ATOM 0 HB3 HIS A 519 0.587 4.594 7.442 1.00 0.25 H new ATOM 0 HD1 HIS A 519 1.168 3.274 9.522 1.00 0.27 H new ATOM 0 HD2 HIS A 519 4.521 4.595 7.421 1.00 0.27 H new ATOM 0 HE1 HIS A 519 3.189 2.212 10.644 1.00 0.30 H new ATOM 220 N LYS A 520 1.422 6.270 3.839 1.00 0.25 N ATOM 221 CA LYS A 520 0.574 6.996 2.896 1.00 0.28 C ATOM 222 C LYS A 520 -0.074 6.039 1.899 1.00 0.28 C ATOM 223 O LYS A 520 -0.886 6.446 1.070 1.00 0.35 O ATOM 224 CB LYS A 520 1.387 8.053 2.143 1.00 0.32 C ATOM 225 CG LYS A 520 1.916 9.163 3.035 1.00 0.46 C ATOM 226 CD LYS A 520 2.721 10.196 2.251 1.00 0.72 C ATOM 227 CE LYS A 520 1.840 11.131 1.425 1.00 1.38 C ATOM 228 NZ LYS A 520 1.201 10.456 0.260 1.00 2.27 N ATOM 0 H LYS A 520 2.400 6.205 3.556 1.00 0.25 H new ATOM 0 HA LYS A 520 -0.211 7.492 3.467 1.00 0.28 H new ATOM 0 HB2 LYS A 520 2.226 7.567 1.645 1.00 0.32 H new ATOM 0 HB3 LYS A 520 0.764 8.491 1.363 1.00 0.32 H new ATOM 0 HG2 LYS A 520 1.081 9.656 3.533 1.00 0.46 H new ATOM 0 HG3 LYS A 520 2.543 8.732 3.816 1.00 0.46 H new ATOM 0 HD2 LYS A 520 3.319 10.787 2.945 1.00 0.72 H new ATOM 0 HD3 LYS A 520 3.417 9.681 1.589 1.00 0.72 H new ATOM 0 HE2 LYS A 520 1.064 11.549 2.066 1.00 1.38 H new ATOM 0 HE3 LYS A 520 2.442 11.966 1.068 1.00 1.38 H new ATOM 0 HZ1 LYS A 520 1.184 11.106 -0.552 1.00 2.27 H new ATOM 0 HZ2 LYS A 520 1.745 9.605 0.011 1.00 2.27 H new ATOM 0 HZ3 LYS A 520 0.228 10.185 0.507 1.00 2.27 H new ATOM 242 N VAL A 521 0.279 4.764 2.003 1.00 0.26 N ATOM 243 CA VAL A 521 -0.246 3.712 1.140 1.00 0.28 C ATOM 244 C VAL A 521 -0.331 2.444 1.969 1.00 0.23 C ATOM 245 O VAL A 521 0.262 2.378 3.053 1.00 0.23 O ATOM 246 CB VAL A 521 0.633 3.452 -0.110 1.00 0.32 C ATOM 247 CG1 VAL A 521 0.531 4.597 -1.109 1.00 0.41 C ATOM 248 CG2 VAL A 521 2.082 3.224 0.285 1.00 0.31 C ATOM 0 H VAL A 521 0.946 4.427 2.697 1.00 0.26 H new ATOM 0 HA VAL A 521 -1.221 4.028 0.769 1.00 0.28 H new ATOM 0 HB VAL A 521 0.258 2.549 -0.592 1.00 0.32 H new ATOM 0 HG11 VAL A 521 1.159 4.383 -1.973 1.00 0.41 H new ATOM 0 HG12 VAL A 521 -0.504 4.707 -1.431 1.00 0.41 H new ATOM 0 HG13 VAL A 521 0.865 5.522 -0.638 1.00 0.41 H new ATOM 0 HG21 VAL A 521 2.679 3.044 -0.609 1.00 0.31 H new ATOM 0 HG22 VAL A 521 2.461 4.105 0.803 1.00 0.31 H new ATOM 0 HG23 VAL A 521 2.147 2.359 0.945 1.00 0.31 H new ATOM 258 N ASN A 522 -1.034 1.437 1.488 1.00 0.26 N ATOM 259 CA ASN A 522 -1.264 0.256 2.297 1.00 0.25 C ATOM 260 C ASN A 522 -1.439 -0.981 1.440 1.00 0.25 C ATOM 261 O ASN A 522 -1.876 -0.908 0.290 1.00 0.30 O ATOM 262 CB ASN A 522 -2.480 0.457 3.209 1.00 0.32 C ATOM 263 CG ASN A 522 -3.765 0.744 2.443 1.00 0.45 C ATOM 264 OD1 ASN A 522 -4.496 -0.168 2.069 1.00 0.88 O ATOM 265 ND2 ASN A 522 -4.056 2.020 2.226 1.00 1.19 N ATOM 0 H ASN A 522 -1.450 1.411 0.557 1.00 0.26 H new ATOM 0 HA ASN A 522 -0.382 0.104 2.919 1.00 0.25 H new ATOM 0 HB2 ASN A 522 -2.620 -0.436 3.819 1.00 0.32 H new ATOM 0 HB3 ASN A 522 -2.281 1.282 3.893 1.00 0.32 H new ATOM 0 HD21 ASN A 522 -4.913 2.271 1.733 1.00 1.19 H new ATOM 0 HD22 ASN A 522 -3.423 2.750 2.552 1.00 1.19 H new ATOM 272 N TYR A 523 -1.061 -2.114 2.010 1.00 0.28 N ATOM 273 CA TYR A 523 -1.103 -3.383 1.307 1.00 0.25 C ATOM 274 C TYR A 523 -1.591 -4.485 2.244 1.00 0.25 C ATOM 275 O TYR A 523 -1.435 -4.368 3.464 1.00 0.40 O ATOM 276 CB TYR A 523 0.287 -3.730 0.762 1.00 0.36 C ATOM 277 CG TYR A 523 0.880 -2.657 -0.130 1.00 0.47 C ATOM 278 CD1 TYR A 523 0.635 -2.643 -1.497 1.00 0.55 C ATOM 279 CD2 TYR A 523 1.687 -1.657 0.401 1.00 0.61 C ATOM 280 CE1 TYR A 523 1.176 -1.664 -2.308 1.00 0.68 C ATOM 281 CE2 TYR A 523 2.231 -0.677 -0.402 1.00 0.73 C ATOM 282 CZ TYR A 523 1.975 -0.683 -1.755 1.00 0.75 C ATOM 283 OH TYR A 523 2.522 0.295 -2.554 1.00 0.89 O ATOM 0 H TYR A 523 -0.718 -2.178 2.969 1.00 0.28 H new ATOM 0 HA TYR A 523 -1.797 -3.300 0.471 1.00 0.25 H new ATOM 0 HB2 TYR A 523 0.962 -3.907 1.600 1.00 0.36 H new ATOM 0 HB3 TYR A 523 0.225 -4.662 0.201 1.00 0.36 H new ATOM 0 HD1 TYR A 523 0.012 -3.410 -1.933 1.00 0.55 H new ATOM 0 HD2 TYR A 523 1.891 -1.648 1.461 1.00 0.61 H new ATOM 0 HE1 TYR A 523 0.975 -1.666 -3.369 1.00 0.68 H new ATOM 0 HE2 TYR A 523 2.855 0.092 0.028 1.00 0.73 H new ATOM 0 HH TYR A 523 3.056 0.906 -2.004 1.00 0.89 H new ATOM 293 N CYS A 524 -2.188 -5.532 1.687 1.00 0.15 N ATOM 294 CA CYS A 524 -2.749 -6.611 2.489 1.00 0.18 C ATOM 295 C CYS A 524 -1.672 -7.234 3.382 1.00 0.23 C ATOM 296 O CYS A 524 -1.842 -7.358 4.600 1.00 0.36 O ATOM 297 CB CYS A 524 -3.402 -7.670 1.594 1.00 0.26 C ATOM 298 SG CYS A 524 -2.279 -8.667 0.569 1.00 0.32 S ATOM 0 H CYS A 524 -2.296 -5.656 0.680 1.00 0.15 H new ATOM 0 HA CYS A 524 -3.523 -6.194 3.133 1.00 0.18 H new ATOM 0 HB2 CYS A 524 -3.976 -8.346 2.228 1.00 0.26 H new ATOM 0 HB3 CYS A 524 -4.112 -7.170 0.935 1.00 0.26 H new ATOM 303 N SER A 525 -0.559 -7.600 2.760 1.00 0.20 N ATOM 304 CA SER A 525 0.558 -8.195 3.467 1.00 0.25 C ATOM 305 C SER A 525 1.853 -7.437 3.163 1.00 0.25 C ATOM 306 O SER A 525 1.832 -6.410 2.483 1.00 0.25 O ATOM 307 CB SER A 525 0.689 -9.681 3.117 1.00 0.32 C ATOM 308 OG SER A 525 1.651 -10.328 3.939 1.00 1.18 O ATOM 0 H SER A 525 -0.409 -7.492 1.757 1.00 0.20 H new ATOM 0 HA SER A 525 0.370 -8.120 4.538 1.00 0.25 H new ATOM 0 HB2 SER A 525 -0.278 -10.170 3.234 1.00 0.32 H new ATOM 0 HB3 SER A 525 0.975 -9.785 2.070 1.00 0.32 H new ATOM 0 HG SER A 525 2.326 -10.760 3.375 1.00 1.18 H new ATOM 314 N THR A 526 2.973 -7.937 3.666 1.00 0.29 N ATOM 315 CA THR A 526 4.261 -7.282 3.496 1.00 0.32 C ATOM 316 C THR A 526 4.771 -7.338 2.052 1.00 0.28 C ATOM 317 O THR A 526 5.347 -6.365 1.560 1.00 0.29 O ATOM 318 CB THR A 526 5.305 -7.939 4.413 1.00 0.40 C ATOM 319 OG1 THR A 526 4.759 -8.107 5.729 1.00 0.46 O ATOM 320 CG2 THR A 526 6.577 -7.104 4.490 1.00 0.45 C ATOM 0 H THR A 526 3.014 -8.804 4.201 1.00 0.29 H new ATOM 0 HA THR A 526 4.116 -6.234 3.758 1.00 0.32 H new ATOM 0 HB THR A 526 5.560 -8.912 3.992 1.00 0.40 H new ATOM 0 HG1 THR A 526 5.427 -8.528 6.309 1.00 0.46 H new ATOM 0 HG21 THR A 526 7.296 -7.595 5.146 1.00 0.45 H new ATOM 0 HG22 THR A 526 7.006 -7.002 3.493 1.00 0.45 H new ATOM 0 HG23 THR A 526 6.340 -6.116 4.886 1.00 0.45 H new ATOM 328 N PHE A 527 4.557 -8.466 1.371 1.00 0.28 N ATOM 329 CA PHE A 527 5.185 -8.696 0.067 1.00 0.28 C ATOM 330 C PHE A 527 4.820 -7.611 -0.944 1.00 0.27 C ATOM 331 O PHE A 527 5.683 -7.121 -1.665 1.00 0.28 O ATOM 332 CB PHE A 527 4.856 -10.094 -0.491 1.00 0.33 C ATOM 333 CG PHE A 527 3.390 -10.402 -0.649 1.00 0.34 C ATOM 334 CD1 PHE A 527 2.665 -10.918 0.410 1.00 0.37 C ATOM 335 CD2 PHE A 527 2.741 -10.198 -1.863 1.00 0.40 C ATOM 336 CE1 PHE A 527 1.327 -11.222 0.272 1.00 0.42 C ATOM 337 CE2 PHE A 527 1.395 -10.498 -2.006 1.00 0.44 C ATOM 338 CZ PHE A 527 0.690 -11.011 -0.935 1.00 0.44 C ATOM 0 H PHE A 527 3.961 -9.227 1.696 1.00 0.28 H new ATOM 0 HA PHE A 527 6.261 -8.647 0.231 1.00 0.28 H new ATOM 0 HB2 PHE A 527 5.338 -10.201 -1.463 1.00 0.33 H new ATOM 0 HB3 PHE A 527 5.297 -10.842 0.168 1.00 0.33 H new ATOM 0 HD1 PHE A 527 3.154 -11.085 1.358 1.00 0.37 H new ATOM 0 HD2 PHE A 527 3.292 -9.802 -2.703 1.00 0.40 H new ATOM 0 HE1 PHE A 527 0.777 -11.626 1.109 1.00 0.42 H new ATOM 0 HE2 PHE A 527 0.900 -10.331 -2.951 1.00 0.44 H new ATOM 0 HZ PHE A 527 -0.359 -11.247 -1.041 1.00 0.44 H new ATOM 348 N CYS A 528 3.556 -7.220 -0.971 1.00 0.30 N ATOM 349 CA CYS A 528 3.081 -6.199 -1.892 1.00 0.40 C ATOM 350 C CYS A 528 3.778 -4.871 -1.648 1.00 0.37 C ATOM 351 O CYS A 528 4.088 -4.131 -2.580 1.00 0.40 O ATOM 352 CB CYS A 528 1.595 -6.040 -1.675 1.00 0.55 C ATOM 353 SG CYS A 528 0.877 -7.461 -0.813 1.00 0.39 S ATOM 0 H CYS A 528 2.833 -7.599 -0.359 1.00 0.30 H new ATOM 0 HA CYS A 528 3.298 -6.502 -2.916 1.00 0.40 H new ATOM 0 HB2 CYS A 528 1.408 -5.134 -1.098 1.00 0.55 H new ATOM 0 HB3 CYS A 528 1.100 -5.913 -2.638 1.00 0.55 H new ATOM 358 N GLN A 529 4.045 -4.603 -0.382 1.00 0.36 N ATOM 359 CA GLN A 529 4.629 -3.348 0.032 1.00 0.41 C ATOM 360 C GLN A 529 6.043 -3.260 -0.503 1.00 0.38 C ATOM 361 O GLN A 529 6.459 -2.243 -1.038 1.00 0.45 O ATOM 362 CB GLN A 529 4.638 -3.273 1.559 1.00 0.51 C ATOM 363 CG GLN A 529 4.948 -1.898 2.122 1.00 0.97 C ATOM 364 CD GLN A 529 5.072 -1.914 3.633 1.00 1.52 C ATOM 365 OE1 GLN A 529 6.167 -2.059 4.177 1.00 1.79 O ATOM 366 NE2 GLN A 529 3.947 -1.806 4.323 1.00 2.38 N ATOM 0 H GLN A 529 3.862 -5.251 0.384 1.00 0.36 H new ATOM 0 HA GLN A 529 4.044 -2.516 -0.360 1.00 0.41 H new ATOM 0 HB2 GLN A 529 3.665 -3.593 1.931 1.00 0.51 H new ATOM 0 HB3 GLN A 529 5.373 -3.982 1.940 1.00 0.51 H new ATOM 0 HG2 GLN A 529 5.877 -1.530 1.687 1.00 0.97 H new ATOM 0 HG3 GLN A 529 4.161 -1.202 1.831 1.00 0.97 H new ATOM 0 HE21 GLN A 529 3.059 -1.687 3.835 1.00 2.38 H new ATOM 0 HE22 GLN A 529 3.968 -1.842 5.342 1.00 2.38 H new ATOM 375 N ARG A 530 6.779 -4.346 -0.351 1.00 0.34 N ATOM 376 CA ARG A 530 8.161 -4.400 -0.804 1.00 0.36 C ATOM 377 C ARG A 530 8.266 -4.537 -2.318 1.00 0.34 C ATOM 378 O ARG A 530 9.104 -3.891 -2.943 1.00 0.41 O ATOM 379 CB ARG A 530 8.915 -5.535 -0.113 1.00 0.46 C ATOM 380 CG ARG A 530 9.127 -5.288 1.368 1.00 1.12 C ATOM 381 CD ARG A 530 10.043 -6.326 1.989 1.00 1.73 C ATOM 382 NE ARG A 530 10.370 -5.999 3.376 1.00 2.33 N ATOM 383 CZ ARG A 530 11.390 -6.532 4.051 1.00 3.15 C ATOM 384 NH1 ARG A 530 12.175 -7.438 3.483 1.00 3.56 N ATOM 385 NH2 ARG A 530 11.631 -6.153 5.297 1.00 3.94 N ATOM 0 H ARG A 530 6.444 -5.206 0.084 1.00 0.34 H new ATOM 0 HA ARG A 530 8.623 -3.451 -0.530 1.00 0.36 H new ATOM 0 HB2 ARG A 530 8.362 -6.465 -0.245 1.00 0.46 H new ATOM 0 HB3 ARG A 530 9.883 -5.668 -0.596 1.00 0.46 H new ATOM 0 HG2 ARG A 530 9.552 -4.295 1.513 1.00 1.12 H new ATOM 0 HG3 ARG A 530 8.165 -5.300 1.880 1.00 1.12 H new ATOM 0 HD2 ARG A 530 9.564 -7.304 1.949 1.00 1.73 H new ATOM 0 HD3 ARG A 530 10.961 -6.397 1.406 1.00 1.73 H new ATOM 0 HE ARG A 530 9.781 -5.320 3.858 1.00 2.33 H new ATOM 0 HH11 ARG A 530 12.001 -7.733 2.522 1.00 3.56 H new ATOM 0 HH12 ARG A 530 12.952 -7.840 4.007 1.00 3.56 H new ATOM 0 HH21 ARG A 530 11.037 -5.453 5.741 1.00 3.94 H new ATOM 0 HH22 ARG A 530 12.411 -6.561 5.812 1.00 3.94 H new ATOM 399 N LYS A 531 7.416 -5.371 -2.903 1.00 0.32 N ATOM 400 CA LYS A 531 7.495 -5.680 -4.329 1.00 0.38 C ATOM 401 C LYS A 531 7.072 -4.504 -5.203 1.00 0.40 C ATOM 402 O LYS A 531 7.711 -4.210 -6.212 1.00 0.47 O ATOM 403 CB LYS A 531 6.622 -6.892 -4.663 1.00 0.47 C ATOM 404 CG LYS A 531 7.173 -8.211 -4.144 1.00 0.83 C ATOM 405 CD LYS A 531 6.195 -9.357 -4.371 1.00 1.48 C ATOM 406 CE LYS A 531 6.776 -10.686 -3.915 1.00 2.17 C ATOM 407 NZ LYS A 531 7.882 -11.144 -4.795 1.00 3.15 N ATOM 0 H LYS A 531 6.660 -5.848 -2.412 1.00 0.32 H new ATOM 0 HA LYS A 531 8.541 -5.901 -4.543 1.00 0.38 H new ATOM 0 HB2 LYS A 531 5.627 -6.736 -4.246 1.00 0.47 H new ATOM 0 HB3 LYS A 531 6.508 -6.958 -5.745 1.00 0.47 H new ATOM 0 HG2 LYS A 531 8.116 -8.433 -4.643 1.00 0.83 H new ATOM 0 HG3 LYS A 531 7.389 -8.122 -3.079 1.00 0.83 H new ATOM 0 HD2 LYS A 531 5.270 -9.159 -3.830 1.00 1.48 H new ATOM 0 HD3 LYS A 531 5.940 -9.414 -5.429 1.00 1.48 H new ATOM 0 HE2 LYS A 531 7.143 -10.589 -2.893 1.00 2.17 H new ATOM 0 HE3 LYS A 531 5.989 -11.440 -3.901 1.00 2.17 H new ATOM 0 HZ1 LYS A 531 8.146 -12.118 -4.543 1.00 3.15 H new ATOM 0 HZ2 LYS A 531 7.571 -11.116 -5.787 1.00 3.15 H new ATOM 0 HZ3 LYS A 531 8.705 -10.520 -4.672 1.00 3.15 H new ATOM 421 N ASP A 532 5.991 -3.844 -4.825 1.00 0.39 N ATOM 422 CA ASP A 532 5.392 -2.808 -5.661 1.00 0.49 C ATOM 423 C ASP A 532 6.005 -1.435 -5.431 1.00 0.47 C ATOM 424 O ASP A 532 5.960 -0.570 -6.306 1.00 0.57 O ATOM 425 CB ASP A 532 3.894 -2.751 -5.388 1.00 0.70 C ATOM 426 CG ASP A 532 3.094 -3.522 -6.420 1.00 1.50 C ATOM 427 OD1 ASP A 532 3.132 -4.770 -6.393 1.00 2.61 O ATOM 428 OD2 ASP A 532 2.399 -2.890 -7.245 1.00 1.30 O ATOM 0 H ASP A 532 5.506 -4.005 -3.942 1.00 0.39 H new ATOM 0 HA ASP A 532 5.587 -3.073 -6.700 1.00 0.49 H new ATOM 0 HB2 ASP A 532 3.691 -3.156 -4.397 1.00 0.70 H new ATOM 0 HB3 ASP A 532 3.567 -1.711 -5.380 1.00 0.70 H new ATOM 433 N TRP A 533 6.601 -1.240 -4.267 1.00 0.41 N ATOM 434 CA TRP A 533 7.102 0.074 -3.879 1.00 0.50 C ATOM 435 C TRP A 533 8.365 0.468 -4.649 1.00 0.50 C ATOM 436 O TRP A 533 8.957 1.503 -4.375 1.00 0.52 O ATOM 437 CB TRP A 533 7.303 0.143 -2.352 1.00 0.55 C ATOM 438 CG TRP A 533 8.728 0.059 -1.906 1.00 0.53 C ATOM 439 CD1 TRP A 533 9.665 -0.847 -2.304 1.00 0.60 C ATOM 440 CD2 TRP A 533 9.367 0.919 -0.962 1.00 0.48 C ATOM 441 NE1 TRP A 533 10.870 -0.561 -1.712 1.00 0.62 N ATOM 442 CE2 TRP A 533 10.705 0.511 -0.868 1.00 0.56 C ATOM 443 CE3 TRP A 533 8.938 2.005 -0.198 1.00 0.42 C ATOM 444 CZ2 TRP A 533 11.619 1.156 -0.041 1.00 0.60 C ATOM 445 CZ3 TRP A 533 9.844 2.641 0.629 1.00 0.45 C ATOM 446 CH2 TRP A 533 11.173 2.215 0.697 1.00 0.55 C ATOM 0 H TRP A 533 6.751 -1.972 -3.573 1.00 0.41 H new ATOM 0 HA TRP A 533 6.348 0.812 -4.152 1.00 0.50 H new ATOM 0 HB2 TRP A 533 6.876 1.076 -1.985 1.00 0.55 H new ATOM 0 HB3 TRP A 533 6.743 -0.669 -1.888 1.00 0.55 H new ATOM 0 HD1 TRP A 533 9.486 -1.667 -2.983 1.00 0.60 H new ATOM 0 HE1 TRP A 533 11.744 -1.062 -1.872 1.00 0.62 H new ATOM 0 HE3 TRP A 533 7.914 2.343 -0.252 1.00 0.42 H new ATOM 0 HZ2 TRP A 533 12.647 0.830 0.016 1.00 0.60 H new ATOM 0 HZ3 TRP A 533 9.521 3.478 1.230 1.00 0.45 H new ATOM 0 HH2 TRP A 533 11.862 2.734 1.347 1.00 0.55 H new ATOM 457 N LYS A 534 8.779 -0.349 -5.606 1.00 0.50 N ATOM 458 CA LYS A 534 9.972 -0.054 -6.403 1.00 0.52 C ATOM 459 C LYS A 534 9.876 1.330 -7.053 1.00 0.53 C ATOM 460 O LYS A 534 10.888 1.943 -7.378 1.00 0.59 O ATOM 461 CB LYS A 534 10.167 -1.117 -7.481 1.00 0.67 C ATOM 462 CG LYS A 534 10.204 -2.527 -6.928 1.00 0.81 C ATOM 463 CD LYS A 534 11.300 -2.687 -5.890 1.00 1.06 C ATOM 464 CE LYS A 534 11.158 -4.002 -5.148 1.00 1.63 C ATOM 465 NZ LYS A 534 12.299 -4.243 -4.225 1.00 2.10 N ATOM 0 H LYS A 534 8.311 -1.221 -5.853 1.00 0.50 H new ATOM 0 HA LYS A 534 10.830 -0.060 -5.731 1.00 0.52 H new ATOM 0 HB2 LYS A 534 9.359 -1.040 -8.209 1.00 0.67 H new ATOM 0 HB3 LYS A 534 11.097 -0.918 -8.014 1.00 0.67 H new ATOM 0 HG2 LYS A 534 9.240 -2.770 -6.481 1.00 0.81 H new ATOM 0 HG3 LYS A 534 10.365 -3.234 -7.742 1.00 0.81 H new ATOM 0 HD2 LYS A 534 12.275 -2.643 -6.376 1.00 1.06 H new ATOM 0 HD3 LYS A 534 11.259 -1.859 -5.182 1.00 1.06 H new ATOM 0 HE2 LYS A 534 10.227 -4.001 -4.582 1.00 1.63 H new ATOM 0 HE3 LYS A 534 11.093 -4.819 -5.866 1.00 1.63 H new ATOM 0 HZ1 LYS A 534 12.165 -5.151 -3.737 1.00 2.10 H new ATOM 0 HZ2 LYS A 534 13.185 -4.270 -4.768 1.00 2.10 H new ATOM 0 HZ3 LYS A 534 12.346 -3.477 -3.523 1.00 2.10 H new ATOM 479 N ASP A 535 8.651 1.808 -7.247 1.00 0.55 N ATOM 480 CA ASP A 535 8.422 3.160 -7.752 1.00 0.59 C ATOM 481 C ASP A 535 8.175 4.129 -6.596 1.00 0.51 C ATOM 482 O ASP A 535 8.527 5.304 -6.658 1.00 0.56 O ATOM 483 CB ASP A 535 7.224 3.174 -8.706 1.00 0.74 C ATOM 484 CG ASP A 535 6.942 4.556 -9.261 1.00 1.35 C ATOM 485 OD1 ASP A 535 7.616 4.969 -10.224 1.00 1.70 O ATOM 486 OD2 ASP A 535 6.044 5.246 -8.724 1.00 2.04 O ATOM 0 H ASP A 535 7.799 1.279 -7.062 1.00 0.55 H new ATOM 0 HA ASP A 535 9.312 3.479 -8.294 1.00 0.59 H new ATOM 0 HB2 ASP A 535 7.412 2.486 -9.530 1.00 0.74 H new ATOM 0 HB3 ASP A 535 6.341 2.809 -8.181 1.00 0.74 H new ATOM 491 N HIS A 536 7.588 3.610 -5.531 1.00 0.45 N ATOM 492 CA HIS A 536 7.222 4.416 -4.374 1.00 0.40 C ATOM 493 C HIS A 536 8.440 4.741 -3.486 1.00 0.29 C ATOM 494 O HIS A 536 8.463 5.770 -2.816 1.00 0.34 O ATOM 495 CB HIS A 536 6.128 3.688 -3.575 1.00 0.41 C ATOM 496 CG HIS A 536 5.813 4.329 -2.262 1.00 0.39 C ATOM 497 ND1 HIS A 536 4.728 5.158 -2.030 1.00 0.51 N ATOM 498 CD2 HIS A 536 6.510 4.292 -1.105 1.00 0.42 C ATOM 499 CE1 HIS A 536 4.818 5.591 -0.761 1.00 0.45 C ATOM 500 NE2 HIS A 536 5.879 5.090 -0.186 1.00 0.40 N ATOM 0 H HIS A 536 7.351 2.622 -5.442 1.00 0.45 H new ATOM 0 HA HIS A 536 6.836 5.372 -4.727 1.00 0.40 H new ATOM 0 HB2 HIS A 536 5.219 3.646 -4.176 1.00 0.41 H new ATOM 0 HB3 HIS A 536 6.442 2.659 -3.400 1.00 0.41 H new ATOM 0 HD1 HIS A 536 3.996 5.396 -2.699 1.00 0.51 H new ATOM 0 HD2 HIS A 536 7.414 3.727 -0.933 1.00 0.42 H new ATOM 0 HE1 HIS A 536 4.114 6.258 -0.285 1.00 0.45 H new ATOM 508 N GLN A 537 9.439 3.858 -3.475 1.00 0.23 N ATOM 509 CA GLN A 537 10.669 4.049 -2.691 1.00 0.26 C ATOM 510 C GLN A 537 11.282 5.426 -2.934 1.00 0.37 C ATOM 511 O GLN A 537 11.991 5.968 -2.083 1.00 0.47 O ATOM 512 CB GLN A 537 11.690 2.960 -3.039 1.00 0.36 C ATOM 513 CG GLN A 537 12.061 2.913 -4.512 1.00 0.45 C ATOM 514 CD GLN A 537 12.975 1.754 -4.862 1.00 0.65 C ATOM 515 OE1 GLN A 537 12.849 0.658 -4.133 1.00 1.19 O flip ATOM 516 NE2 GLN A 537 13.782 1.840 -5.788 1.00 1.30 N flip ATOM 0 H GLN A 537 9.422 2.989 -4.008 1.00 0.23 H new ATOM 0 HA GLN A 537 10.403 3.978 -1.636 1.00 0.26 H new ATOM 0 HB2 GLN A 537 12.594 3.122 -2.452 1.00 0.36 H new ATOM 0 HB3 GLN A 537 11.288 1.991 -2.744 1.00 0.36 H new ATOM 0 HG2 GLN A 537 11.151 2.842 -5.107 1.00 0.45 H new ATOM 0 HG3 GLN A 537 12.549 3.848 -4.787 1.00 0.45 H new ATOM 0 HE21 GLN A 537 13.849 2.703 -6.327 1.00 1.30 H new ATOM 0 HE22 GLN A 537 14.383 1.048 -6.016 1.00 1.30 H new ATOM 525 N HIS A 538 10.977 5.988 -4.091 1.00 0.40 N ATOM 526 CA HIS A 538 11.521 7.267 -4.502 1.00 0.54 C ATOM 527 C HIS A 538 10.799 8.416 -3.805 1.00 0.60 C ATOM 528 O HIS A 538 11.322 9.525 -3.732 1.00 0.72 O ATOM 529 CB HIS A 538 11.385 7.426 -6.022 1.00 0.59 C ATOM 530 CG HIS A 538 11.961 6.287 -6.808 1.00 0.55 C ATOM 531 ND1 HIS A 538 11.473 5.034 -6.995 1.00 0.72 N flip ATOM 532 CD2 HIS A 538 13.147 6.414 -7.495 1.00 0.49 C flip ATOM 533 CE1 HIS A 538 12.363 4.382 -7.804 1.00 0.71 C flip ATOM 534 NE2 HIS A 538 13.350 5.244 -8.078 1.00 0.59 N flip ATOM 0 H HIS A 538 10.344 5.568 -4.772 1.00 0.40 H new ATOM 0 HA HIS A 538 12.574 7.296 -4.221 1.00 0.54 H new ATOM 0 HB2 HIS A 538 10.329 7.530 -6.273 1.00 0.59 H new ATOM 0 HB3 HIS A 538 11.878 8.350 -6.326 1.00 0.59 H new ATOM 0 HD2 HIS A 538 13.780 7.287 -7.547 1.00 0.49 H new ATOM 0 HE1 HIS A 538 12.284 3.364 -8.155 1.00 0.71 H new ATOM 0 HE2 HIS A 538 14.157 5.026 -8.663 1.00 0.59 H new ATOM 542 N ILE A 539 9.607 8.152 -3.275 1.00 0.54 N ATOM 543 CA ILE A 539 8.771 9.218 -2.740 1.00 0.64 C ATOM 544 C ILE A 539 8.488 8.992 -1.267 1.00 0.62 C ATOM 545 O ILE A 539 7.888 9.839 -0.602 1.00 0.84 O ATOM 546 CB ILE A 539 7.432 9.353 -3.507 1.00 0.70 C ATOM 547 CG1 ILE A 539 6.572 8.095 -3.332 1.00 1.26 C ATOM 548 CG2 ILE A 539 7.693 9.623 -4.983 1.00 1.13 C ATOM 549 CD1 ILE A 539 5.227 8.172 -4.022 1.00 1.42 C ATOM 0 H ILE A 539 9.203 7.218 -3.206 1.00 0.54 H new ATOM 0 HA ILE A 539 9.329 10.146 -2.867 1.00 0.64 H new ATOM 0 HB ILE A 539 6.882 10.197 -3.091 1.00 0.70 H new ATOM 0 HG12 ILE A 539 7.119 7.236 -3.719 1.00 1.26 H new ATOM 0 HG13 ILE A 539 6.414 7.920 -2.268 1.00 1.26 H new ATOM 0 HG21 ILE A 539 6.743 9.716 -5.509 1.00 1.13 H new ATOM 0 HG22 ILE A 539 8.258 10.549 -5.089 1.00 1.13 H new ATOM 0 HG23 ILE A 539 8.265 8.798 -5.408 1.00 1.13 H new ATOM 0 HD11 ILE A 539 4.678 7.246 -3.853 1.00 1.42 H new ATOM 0 HD12 ILE A 539 4.659 9.010 -3.619 1.00 1.42 H new ATOM 0 HD13 ILE A 539 5.375 8.315 -5.092 1.00 1.42 H new ATOM 561 N CYS A 540 8.927 7.849 -0.757 1.00 0.42 N ATOM 562 CA CYS A 540 8.691 7.519 0.631 1.00 0.40 C ATOM 563 C CYS A 540 9.553 8.384 1.529 1.00 0.54 C ATOM 564 O CYS A 540 10.709 8.687 1.218 1.00 0.62 O ATOM 565 CB CYS A 540 8.985 6.049 0.926 1.00 0.31 C ATOM 566 SG CYS A 540 8.133 5.433 2.419 1.00 0.34 S ATOM 0 H CYS A 540 9.443 7.144 -1.283 1.00 0.42 H new ATOM 0 HA CYS A 540 7.636 7.705 0.830 1.00 0.40 H new ATOM 0 HB2 CYS A 540 8.685 5.446 0.069 1.00 0.31 H new ATOM 0 HB3 CYS A 540 10.060 5.917 1.048 1.00 0.31 H new ATOM 571 N GLY A 541 8.979 8.767 2.641 1.00 0.69 N ATOM 572 CA GLY A 541 9.710 9.508 3.645 1.00 0.89 C ATOM 573 C GLY A 541 10.344 8.590 4.671 1.00 1.57 C ATOM 574 O GLY A 541 10.350 8.889 5.866 1.00 2.02 O ATOM 0 H GLY A 541 8.005 8.579 2.877 1.00 0.69 H new ATOM 0 HA2 GLY A 541 10.484 10.105 3.164 1.00 0.89 H new ATOM 0 HA3 GLY A 541 9.036 10.203 4.146 1.00 0.89 H new ATOM 578 N GLN A 542 10.883 7.470 4.201 1.00 2.26 N ATOM 579 CA GLN A 542 11.472 6.471 5.078 1.00 3.48 C ATOM 580 C GLN A 542 12.875 6.887 5.520 1.00 4.16 C ATOM 581 O GLN A 542 13.881 6.307 5.103 1.00 4.68 O ATOM 582 CB GLN A 542 11.516 5.109 4.384 1.00 4.15 C ATOM 583 CG GLN A 542 11.879 3.967 5.318 1.00 5.05 C ATOM 584 CD GLN A 542 11.963 2.636 4.607 1.00 5.83 C ATOM 585 OE1 GLN A 542 13.025 2.238 4.128 1.00 6.33 O ATOM 586 NE2 GLN A 542 10.846 1.935 4.532 1.00 6.20 N ATOM 0 H GLN A 542 10.923 7.233 3.210 1.00 2.26 H new ATOM 0 HA GLN A 542 10.846 6.392 5.966 1.00 3.48 H new ATOM 0 HB2 GLN A 542 10.543 4.907 3.936 1.00 4.15 H new ATOM 0 HB3 GLN A 542 12.240 5.147 3.570 1.00 4.15 H new ATOM 0 HG2 GLN A 542 12.836 4.182 5.793 1.00 5.05 H new ATOM 0 HG3 GLN A 542 11.136 3.903 6.113 1.00 5.05 H new ATOM 0 HE21 GLN A 542 9.986 2.300 4.942 1.00 6.20 H new ATOM 0 HE22 GLN A 542 10.843 1.029 4.064 1.00 6.20 H new ATOM 595 N SER A 543 12.931 7.914 6.344 1.00 4.49 N ATOM 596 CA SER A 543 14.175 8.353 6.941 1.00 5.43 C ATOM 597 C SER A 543 14.270 7.843 8.376 1.00 6.28 C ATOM 598 O SER A 543 15.310 7.958 9.029 1.00 6.92 O ATOM 599 CB SER A 543 14.254 9.878 6.884 1.00 5.60 C ATOM 600 OG SER A 543 12.967 10.455 7.053 1.00 5.36 O ATOM 0 H SER A 543 12.118 8.466 6.618 1.00 4.49 H new ATOM 0 HA SER A 543 15.019 7.945 6.385 1.00 5.43 H new ATOM 0 HB2 SER A 543 14.926 10.241 7.662 1.00 5.60 H new ATOM 0 HB3 SER A 543 14.675 10.190 5.928 1.00 5.60 H new ATOM 0 HG SER A 543 13.039 11.432 7.015 1.00 5.36 H new ATOM 606 N ALA A 544 13.172 7.268 8.851 1.00 6.57 N ATOM 607 CA ALA A 544 13.104 6.701 10.189 1.00 7.59 C ATOM 608 C ALA A 544 12.006 5.648 10.252 1.00 8.26 C ATOM 609 O ALA A 544 10.828 6.024 10.405 1.00 8.83 O ATOM 610 CB ALA A 544 12.862 7.794 11.221 1.00 7.78 C ATOM 611 OXT ALA A 544 12.321 4.447 10.124 1.00 8.43 O ATOM 0 H ALA A 544 12.306 7.182 8.319 1.00 6.57 H new ATOM 0 HA ALA A 544 14.057 6.225 10.418 1.00 7.59 H new ATOM 0 HB1 ALA A 544 12.814 7.351 12.216 1.00 7.78 H new ATOM 0 HB2 ALA A 544 13.678 8.516 11.184 1.00 7.78 H new ATOM 0 HB3 ALA A 544 11.921 8.298 11.003 1.00 7.78 H new TER 617 ALA A 544 HETATM 618 ZN ZN A 601 -1.354 -7.462 -1.132 1.00 0.28 ZN HETATM 619 ZN ZN A 602 6.033 4.780 1.771 1.00 0.32 ZN