USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=12 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 Single : A 503 SER OG : rot 25:sc= 0.0687 USER MOD Single : A 506 ASN : amide:sc= 0.569 K(o=0.57,f=-2.4!) 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= -2.37 X(o=-2.4,f=-2) USER MOD Single : A 520 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 522 ASN : amide:sc= -0.286 K(o=-0.29,f=-2.9!) USER MOD Single : A 523 TYR OH : rot 180:sc= 0 USER MOD Single : A 525 SER OG : rot -126:sc= 0.0689 USER MOD Single : A 526 THR OG1 : rot 180:sc= 0 USER MOD Single : A 529 GLN :FLIP amide:sc= -3.13! C(o=-4.2!,f=-3.1!) USER MOD Single : A 531 LYS NZ :NH3+ 164:sc= -0.0226 (180deg=-0.245) USER MOD Single : A 534 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 537 GLN :FLIP amide:sc= -0.0302 F(o=-1.3!,f=-0.03) USER MOD Single : A 538 HIS :FLIP no HD1:sc= -0.607 F(o=-1.6,f=-0.61) USER MOD Single : A 542 GLN : amide:sc= -0.367 X(o=-0.37,f=-0.18) USER MOD Single : A 543 SER OG : rot -129:sc= 0.0835 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 503 -7.436 -0.681 -1.280 1.00 0.95 N ATOM 2 CA SER A 503 -7.088 -1.695 -0.312 1.00 0.77 C ATOM 3 C SER A 503 -5.627 -2.061 -0.511 1.00 0.65 C ATOM 4 O SER A 503 -4.774 -1.181 -0.530 1.00 0.91 O ATOM 5 CB SER A 503 -7.999 -2.913 -0.480 1.00 0.84 C ATOM 6 OG SER A 503 -9.359 -2.553 -0.303 1.00 1.32 O ATOM 0 HA SER A 503 -7.228 -1.322 0.703 1.00 0.77 H new ATOM 0 HB2 SER A 503 -7.858 -3.344 -1.471 1.00 0.84 H new ATOM 0 HB3 SER A 503 -7.724 -3.681 0.243 1.00 0.84 H new ATOM 0 HG SER A 503 -9.473 -1.600 -0.499 1.00 1.32 H new ATOM 12 N CYS A 504 -5.325 -3.340 -0.662 1.00 0.45 N ATOM 13 CA CYS A 504 -4.000 -3.729 -1.075 1.00 0.34 C ATOM 14 C CYS A 504 -3.788 -3.223 -2.491 1.00 0.38 C ATOM 15 O CYS A 504 -4.372 -3.743 -3.444 1.00 0.47 O ATOM 16 CB CYS A 504 -3.811 -5.251 -1.004 1.00 0.25 C ATOM 17 SG CYS A 504 -2.180 -5.819 -1.588 1.00 0.27 S ATOM 0 H CYS A 504 -5.973 -4.112 -0.506 1.00 0.45 H new ATOM 0 HA CYS A 504 -3.262 -3.293 -0.401 1.00 0.34 H new ATOM 0 HB2 CYS A 504 -3.951 -5.577 0.027 1.00 0.25 H new ATOM 0 HB3 CYS A 504 -4.587 -5.732 -1.599 1.00 0.25 H new ATOM 22 N VAL A 505 -2.980 -2.182 -2.611 1.00 0.38 N ATOM 23 CA VAL A 505 -2.702 -1.565 -3.901 1.00 0.44 C ATOM 24 C VAL A 505 -1.847 -2.504 -4.770 1.00 0.50 C ATOM 25 O VAL A 505 -1.401 -2.154 -5.864 1.00 0.63 O ATOM 26 CB VAL A 505 -2.004 -0.187 -3.703 1.00 0.44 C ATOM 27 CG1 VAL A 505 -1.843 0.560 -5.021 1.00 0.54 C ATOM 28 CG2 VAL A 505 -2.792 0.665 -2.719 1.00 0.45 C ATOM 0 H VAL A 505 -2.501 -1.743 -1.825 1.00 0.38 H new ATOM 0 HA VAL A 505 -3.645 -1.392 -4.420 1.00 0.44 H new ATOM 0 HB VAL A 505 -1.008 -0.378 -3.303 1.00 0.44 H new ATOM 0 HG11 VAL A 505 -1.352 1.516 -4.840 1.00 0.54 H new ATOM 0 HG12 VAL A 505 -1.238 -0.035 -5.705 1.00 0.54 H new ATOM 0 HG13 VAL A 505 -2.824 0.734 -5.463 1.00 0.54 H new ATOM 0 HG21 VAL A 505 -2.294 1.626 -2.589 1.00 0.45 H new ATOM 0 HG22 VAL A 505 -3.799 0.828 -3.103 1.00 0.45 H new ATOM 0 HG23 VAL A 505 -2.849 0.153 -1.758 1.00 0.45 H new ATOM 38 N ASN A 506 -1.657 -3.725 -4.286 1.00 0.50 N ATOM 39 CA ASN A 506 -0.868 -4.711 -5.000 1.00 0.58 C ATOM 40 C ASN A 506 -1.679 -5.966 -5.326 1.00 0.57 C ATOM 41 O ASN A 506 -1.635 -6.444 -6.461 1.00 0.67 O ATOM 42 CB ASN A 506 0.382 -5.085 -4.201 1.00 0.59 C ATOM 43 CG ASN A 506 1.170 -6.219 -4.834 1.00 0.74 C ATOM 44 OD1 ASN A 506 0.992 -7.383 -4.488 1.00 1.40 O ATOM 45 ND2 ASN A 506 2.033 -5.888 -5.782 1.00 1.28 N ATOM 0 H ASN A 506 -2.041 -4.053 -3.400 1.00 0.50 H new ATOM 0 HA ASN A 506 -0.565 -4.257 -5.944 1.00 0.58 H new ATOM 0 HB2 ASN A 506 1.025 -4.209 -4.110 1.00 0.59 H new ATOM 0 HB3 ASN A 506 0.089 -5.372 -3.191 1.00 0.59 H new ATOM 0 HD21 ASN A 506 2.577 -6.612 -6.252 1.00 1.28 H new ATOM 0 HD22 ASN A 506 2.154 -4.909 -6.043 1.00 1.28 H new ATOM 52 N CYS A 507 -2.449 -6.497 -4.369 1.00 0.50 N ATOM 53 CA CYS A 507 -3.039 -7.810 -4.590 1.00 0.56 C ATOM 54 C CYS A 507 -4.399 -8.039 -3.895 1.00 0.65 C ATOM 55 O CYS A 507 -5.346 -8.492 -4.543 1.00 0.81 O ATOM 56 CB CYS A 507 -2.021 -8.891 -4.191 1.00 0.60 C ATOM 57 SG CYS A 507 -2.147 -9.541 -2.489 1.00 0.54 S ATOM 0 H CYS A 507 -2.668 -6.057 -3.475 1.00 0.50 H new ATOM 0 HA CYS A 507 -3.269 -7.872 -5.654 1.00 0.56 H new ATOM 0 HB2 CYS A 507 -2.122 -9.727 -4.884 1.00 0.60 H new ATOM 0 HB3 CYS A 507 -1.019 -8.483 -4.327 1.00 0.60 H new ATOM 62 N GLY A 508 -4.520 -7.721 -2.607 1.00 0.66 N ATOM 63 CA GLY A 508 -5.644 -8.247 -1.837 1.00 0.84 C ATOM 64 C GLY A 508 -6.422 -7.224 -1.020 1.00 0.72 C ATOM 65 O GLY A 508 -6.940 -6.246 -1.557 1.00 1.20 O ATOM 0 H GLY A 508 -3.877 -7.122 -2.089 1.00 0.66 H new ATOM 0 HA2 GLY A 508 -6.334 -8.736 -2.524 1.00 0.84 H new ATOM 0 HA3 GLY A 508 -5.269 -9.015 -1.161 1.00 0.84 H new ATOM 69 N ARG A 509 -6.496 -7.458 0.292 1.00 0.81 N ATOM 70 CA ARG A 509 -7.420 -6.727 1.164 1.00 1.00 C ATOM 71 C ARG A 509 -6.833 -5.420 1.691 1.00 0.78 C ATOM 72 O ARG A 509 -5.724 -5.043 1.350 1.00 0.64 O ATOM 73 CB ARG A 509 -7.867 -7.613 2.326 1.00 1.37 C ATOM 74 CG ARG A 509 -8.794 -8.735 1.894 1.00 1.95 C ATOM 75 CD ARG A 509 -9.980 -8.197 1.106 1.00 2.44 C ATOM 76 NE ARG A 509 -10.887 -9.259 0.678 1.00 3.01 N ATOM 77 CZ ARG A 509 -11.703 -9.169 -0.373 1.00 3.95 C ATOM 78 NH1 ARG A 509 -11.704 -8.082 -1.139 1.00 4.43 N ATOM 79 NH2 ARG A 509 -12.516 -10.178 -0.668 1.00 4.80 N ATOM 0 H ARG A 509 -5.925 -8.151 0.776 1.00 0.81 H new ATOM 0 HA ARG A 509 -8.283 -6.461 0.554 1.00 1.00 H new ATOM 0 HB2 ARG A 509 -6.988 -8.041 2.809 1.00 1.37 H new ATOM 0 HB3 ARG A 509 -8.372 -6.998 3.071 1.00 1.37 H new ATOM 0 HG2 ARG A 509 -8.243 -9.451 1.284 1.00 1.95 H new ATOM 0 HG3 ARG A 509 -9.151 -9.273 2.772 1.00 1.95 H new ATOM 0 HD2 ARG A 509 -10.526 -7.481 1.719 1.00 2.44 H new ATOM 0 HD3 ARG A 509 -9.618 -7.657 0.231 1.00 2.44 H new ATOM 0 HE ARG A 509 -10.897 -10.125 1.217 1.00 3.01 H new ATOM 0 HH11 ARG A 509 -11.077 -7.307 -0.925 1.00 4.43 H new ATOM 0 HH12 ARG A 509 -12.332 -8.023 -1.941 1.00 4.43 H new ATOM 0 HH21 ARG A 509 -12.515 -11.019 -0.091 1.00 4.80 H new ATOM 0 HH22 ARG A 509 -13.141 -10.111 -1.471 1.00 4.80 H new ATOM 93 N GLU A 510 -7.592 -4.762 2.563 1.00 0.87 N ATOM 94 CA GLU A 510 -7.407 -3.339 2.873 1.00 0.88 C ATOM 95 C GLU A 510 -6.209 -3.016 3.771 1.00 0.83 C ATOM 96 O GLU A 510 -6.148 -1.915 4.324 1.00 1.35 O ATOM 97 CB GLU A 510 -8.689 -2.800 3.506 1.00 1.08 C ATOM 98 CG GLU A 510 -9.178 -3.623 4.688 1.00 1.42 C ATOM 99 CD GLU A 510 -10.554 -3.204 5.153 1.00 2.04 C ATOM 100 OE1 GLU A 510 -11.550 -3.687 4.577 1.00 2.18 O ATOM 101 OE2 GLU A 510 -10.649 -2.380 6.083 1.00 2.82 O ATOM 0 H GLU A 510 -8.356 -5.198 3.079 1.00 0.87 H new ATOM 0 HA GLU A 510 -7.187 -2.851 1.923 1.00 0.88 H new ATOM 0 HB2 GLU A 510 -8.519 -1.774 3.834 1.00 1.08 H new ATOM 0 HB3 GLU A 510 -9.472 -2.767 2.748 1.00 1.08 H new ATOM 0 HG2 GLU A 510 -9.197 -4.677 4.410 1.00 1.42 H new ATOM 0 HG3 GLU A 510 -8.473 -3.523 5.513 1.00 1.42 H new ATOM 108 N ALA A 511 -5.263 -3.949 3.893 1.00 0.56 N ATOM 109 CA ALA A 511 -4.009 -3.716 4.625 1.00 0.49 C ATOM 110 C ALA A 511 -4.208 -3.634 6.133 1.00 0.47 C ATOM 111 O ALA A 511 -5.121 -2.975 6.632 1.00 0.69 O ATOM 112 CB ALA A 511 -3.320 -2.461 4.107 1.00 0.66 C ATOM 0 H ALA A 511 -5.340 -4.883 3.491 1.00 0.56 H new ATOM 0 HA ALA A 511 -3.371 -4.581 4.442 1.00 0.49 H new ATOM 0 HB1 ALA A 511 -2.393 -2.301 4.658 1.00 0.66 H new ATOM 0 HB2 ALA A 511 -3.096 -2.580 3.047 1.00 0.66 H new ATOM 0 HB3 ALA A 511 -3.977 -1.602 4.245 1.00 0.66 H new ATOM 118 N MET A 512 -3.327 -4.315 6.858 1.00 0.46 N ATOM 119 CA MET A 512 -3.372 -4.323 8.313 1.00 0.54 C ATOM 120 C MET A 512 -2.629 -3.113 8.845 1.00 0.47 C ATOM 121 O MET A 512 -3.099 -2.419 9.745 1.00 0.51 O ATOM 122 CB MET A 512 -2.747 -5.606 8.859 1.00 0.73 C ATOM 123 CG MET A 512 -3.427 -6.866 8.360 1.00 0.86 C ATOM 124 SD MET A 512 -2.622 -8.370 8.938 1.00 1.15 S ATOM 125 CE MET A 512 -3.630 -9.611 8.132 1.00 2.04 C ATOM 0 H MET A 512 -2.571 -4.870 6.458 1.00 0.46 H new ATOM 0 HA MET A 512 -4.411 -4.283 8.639 1.00 0.54 H new ATOM 0 HB2 MET A 512 -1.694 -5.636 8.580 1.00 0.73 H new ATOM 0 HB3 MET A 512 -2.788 -5.587 9.948 1.00 0.73 H new ATOM 0 HG2 MET A 512 -4.466 -6.867 8.688 1.00 0.86 H new ATOM 0 HG3 MET A 512 -3.437 -6.861 7.270 1.00 0.86 H new ATOM 0 HE1 MET A 512 -3.260 -10.604 8.390 1.00 2.04 H new ATOM 0 HE2 MET A 512 -4.664 -9.512 8.463 1.00 2.04 H new ATOM 0 HE3 MET A 512 -3.581 -9.474 7.052 1.00 2.04 H new ATOM 135 N SER A 513 -1.455 -2.877 8.288 1.00 0.42 N ATOM 136 CA SER A 513 -0.702 -1.674 8.571 1.00 0.37 C ATOM 137 C SER A 513 -0.510 -0.854 7.311 1.00 0.29 C ATOM 138 O SER A 513 -0.840 -1.288 6.206 1.00 0.34 O ATOM 139 CB SER A 513 0.661 -1.999 9.174 1.00 0.44 C ATOM 140 OG SER A 513 1.359 -2.967 8.404 1.00 0.99 O ATOM 0 H SER A 513 -1.001 -3.511 7.631 1.00 0.42 H new ATOM 0 HA SER A 513 -1.276 -1.096 9.296 1.00 0.37 H new ATOM 0 HB2 SER A 513 1.256 -1.088 9.240 1.00 0.44 H new ATOM 0 HB3 SER A 513 0.530 -2.368 10.191 1.00 0.44 H new ATOM 0 HG SER A 513 2.228 -3.150 8.818 1.00 0.99 H new ATOM 146 N GLU A 514 0.015 0.335 7.497 1.00 0.28 N ATOM 147 CA GLU A 514 0.377 1.197 6.399 1.00 0.25 C ATOM 148 C GLU A 514 1.894 1.210 6.281 1.00 0.26 C ATOM 149 O GLU A 514 2.580 1.037 7.290 1.00 0.33 O ATOM 150 CB GLU A 514 -0.194 2.588 6.651 1.00 0.29 C ATOM 151 CG GLU A 514 -1.699 2.564 6.819 1.00 0.42 C ATOM 152 CD GLU A 514 -2.276 3.848 7.372 1.00 0.73 C ATOM 153 OE1 GLU A 514 -1.519 4.649 7.960 1.00 0.96 O ATOM 154 OE2 GLU A 514 -3.501 4.047 7.247 1.00 0.98 O ATOM 0 H GLU A 514 0.203 0.732 8.418 1.00 0.28 H new ATOM 0 HA GLU A 514 -0.035 0.838 5.456 1.00 0.25 H new ATOM 0 HB2 GLU A 514 0.264 3.011 7.546 1.00 0.29 H new ATOM 0 HB3 GLU A 514 0.067 3.243 5.820 1.00 0.29 H new ATOM 0 HG2 GLU A 514 -2.159 2.357 5.853 1.00 0.42 H new ATOM 0 HG3 GLU A 514 -1.967 1.742 7.482 1.00 0.42 H new ATOM 161 N CYS A 515 2.396 1.397 5.057 1.00 0.26 N ATOM 162 CA CYS A 515 3.833 1.322 4.761 1.00 0.29 C ATOM 163 C CYS A 515 4.668 1.946 5.871 1.00 0.28 C ATOM 164 O CYS A 515 4.615 3.144 6.088 1.00 0.27 O ATOM 165 CB CYS A 515 4.105 2.040 3.442 1.00 0.32 C ATOM 166 SG CYS A 515 5.857 2.410 3.126 1.00 0.38 S ATOM 0 H CYS A 515 1.819 1.605 4.242 1.00 0.26 H new ATOM 0 HA CYS A 515 4.117 0.272 4.686 1.00 0.29 H new ATOM 0 HB2 CYS A 515 3.724 1.427 2.625 1.00 0.32 H new ATOM 0 HB3 CYS A 515 3.542 2.974 3.429 1.00 0.32 H new ATOM 171 N THR A 516 5.453 1.123 6.558 1.00 0.30 N ATOM 172 CA THR A 516 6.137 1.536 7.783 1.00 0.31 C ATOM 173 C THR A 516 7.159 2.655 7.550 1.00 0.39 C ATOM 174 O THR A 516 7.762 3.161 8.500 1.00 0.67 O ATOM 175 CB THR A 516 6.837 0.338 8.447 1.00 0.36 C ATOM 176 OG1 THR A 516 7.723 -0.290 7.510 1.00 0.53 O ATOM 177 CG2 THR A 516 5.819 -0.679 8.945 1.00 0.63 C ATOM 0 H THR A 516 5.634 0.157 6.286 1.00 0.30 H new ATOM 0 HA THR A 516 5.363 1.928 8.443 1.00 0.31 H new ATOM 0 HB THR A 516 7.407 0.706 9.300 1.00 0.36 H new ATOM 0 HG1 THR A 516 8.167 -1.051 7.939 1.00 0.53 H new ATOM 0 HG21 THR A 516 6.339 -1.516 9.410 1.00 0.63 H new ATOM 0 HG22 THR A 516 5.162 -0.208 9.676 1.00 0.63 H new ATOM 0 HG23 THR A 516 5.226 -1.042 8.105 1.00 0.63 H new ATOM 185 N GLY A 517 7.347 3.045 6.297 1.00 0.34 N ATOM 186 CA GLY A 517 8.265 4.120 5.991 1.00 0.39 C ATOM 187 C GLY A 517 7.573 5.468 5.917 1.00 0.36 C ATOM 188 O GLY A 517 8.240 6.504 5.840 1.00 0.40 O ATOM 0 H GLY A 517 6.880 2.635 5.488 1.00 0.34 H new ATOM 0 HA2 GLY A 517 9.045 4.156 6.752 1.00 0.39 H new ATOM 0 HA3 GLY A 517 8.757 3.914 5.040 1.00 0.39 H new ATOM 192 N CYS A 518 6.240 5.464 5.947 1.00 0.33 N ATOM 193 CA CYS A 518 5.480 6.698 5.787 1.00 0.33 C ATOM 194 C CYS A 518 4.015 6.534 6.225 1.00 0.28 C ATOM 195 O CYS A 518 3.424 7.430 6.828 1.00 0.31 O ATOM 196 CB CYS A 518 5.522 7.097 4.321 1.00 0.34 C ATOM 197 SG CYS A 518 4.613 5.941 3.246 1.00 0.31 S ATOM 0 H CYS A 518 5.671 4.628 6.079 1.00 0.33 H new ATOM 0 HA CYS A 518 5.928 7.464 6.420 1.00 0.33 H new ATOM 0 HB2 CYS A 518 5.101 8.096 4.209 1.00 0.34 H new ATOM 0 HB3 CYS A 518 6.560 7.150 3.994 1.00 0.34 H new ATOM 202 N HIS A 519 3.460 5.365 5.906 1.00 0.25 N ATOM 203 CA HIS A 519 2.043 5.031 6.082 1.00 0.23 C ATOM 204 C HIS A 519 1.185 5.876 5.141 1.00 0.25 C ATOM 205 O HIS A 519 0.029 6.173 5.429 1.00 0.30 O ATOM 206 CB HIS A 519 1.551 5.167 7.543 1.00 0.25 C ATOM 207 CG HIS A 519 2.312 4.366 8.558 1.00 0.24 C ATOM 208 ND1 HIS A 519 1.725 3.835 9.687 1.00 0.27 N ATOM 209 CD2 HIS A 519 3.609 4.016 8.620 1.00 0.27 C ATOM 210 CE1 HIS A 519 2.642 3.195 10.393 1.00 0.30 C ATOM 211 NE2 HIS A 519 3.795 3.293 9.769 1.00 0.31 N ATOM 0 H HIS A 519 4.000 4.598 5.505 1.00 0.25 H new ATOM 0 HA HIS A 519 1.937 3.976 5.829 1.00 0.23 H new ATOM 0 HB2 HIS A 519 1.597 6.218 7.827 1.00 0.25 H new ATOM 0 HB3 HIS A 519 0.503 4.871 7.584 1.00 0.25 H new ATOM 0 HD1 HIS A 519 0.740 3.922 9.938 1.00 0.27 H new ATOM 0 HD2 HIS A 519 4.369 4.261 7.893 1.00 0.27 H new ATOM 0 HE1 HIS A 519 2.472 2.678 11.326 1.00 0.30 H new ATOM 220 N LYS A 520 1.765 6.249 4.001 1.00 0.25 N ATOM 221 CA LYS A 520 1.056 7.031 2.990 1.00 0.28 C ATOM 222 C LYS A 520 0.379 6.121 1.964 1.00 0.28 C ATOM 223 O LYS A 520 -0.412 6.578 1.136 1.00 0.35 O ATOM 224 CB LYS A 520 2.028 7.972 2.279 1.00 0.32 C ATOM 225 CG LYS A 520 2.578 9.069 3.176 1.00 0.46 C ATOM 226 CD LYS A 520 3.660 9.876 2.470 1.00 0.72 C ATOM 227 CE LYS A 520 4.176 11.015 3.337 1.00 1.38 C ATOM 228 NZ LYS A 520 5.342 11.700 2.715 1.00 2.27 N ATOM 0 H LYS A 520 2.728 6.021 3.754 1.00 0.25 H new ATOM 0 HA LYS A 520 0.286 7.615 3.494 1.00 0.28 H new ATOM 0 HB2 LYS A 520 2.859 7.390 1.880 1.00 0.32 H new ATOM 0 HB3 LYS A 520 1.522 8.429 1.429 1.00 0.32 H new ATOM 0 HG2 LYS A 520 1.768 9.732 3.480 1.00 0.46 H new ATOM 0 HG3 LYS A 520 2.987 8.627 4.085 1.00 0.46 H new ATOM 0 HD2 LYS A 520 4.488 9.219 2.204 1.00 0.72 H new ATOM 0 HD3 LYS A 520 3.262 10.280 1.539 1.00 0.72 H new ATOM 0 HE2 LYS A 520 3.376 11.737 3.502 1.00 1.38 H new ATOM 0 HE3 LYS A 520 4.462 10.627 4.315 1.00 1.38 H new ATOM 0 HZ1 LYS A 520 5.664 12.470 3.336 1.00 2.27 H new ATOM 0 HZ2 LYS A 520 6.115 11.017 2.580 1.00 2.27 H new ATOM 0 HZ3 LYS A 520 5.063 12.093 1.793 1.00 2.27 H new ATOM 242 N VAL A 521 0.694 4.833 2.029 1.00 0.26 N ATOM 243 CA VAL A 521 0.132 3.836 1.126 1.00 0.28 C ATOM 244 C VAL A 521 -0.132 2.572 1.925 1.00 0.23 C ATOM 245 O VAL A 521 0.312 2.466 3.073 1.00 0.23 O ATOM 246 CB VAL A 521 1.074 3.497 -0.054 1.00 0.32 C ATOM 247 CG1 VAL A 521 1.283 4.704 -0.958 1.00 0.41 C ATOM 248 CG2 VAL A 521 2.406 2.971 0.453 1.00 0.31 C ATOM 0 H VAL A 521 1.348 4.450 2.711 1.00 0.26 H new ATOM 0 HA VAL A 521 -0.783 4.246 0.699 1.00 0.28 H new ATOM 0 HB VAL A 521 0.598 2.715 -0.645 1.00 0.32 H new ATOM 0 HG11 VAL A 521 1.949 4.434 -1.777 1.00 0.41 H new ATOM 0 HG12 VAL A 521 0.323 5.027 -1.362 1.00 0.41 H new ATOM 0 HG13 VAL A 521 1.726 5.517 -0.383 1.00 0.41 H new ATOM 0 HG21 VAL A 521 3.052 2.739 -0.394 1.00 0.31 H new ATOM 0 HG22 VAL A 521 2.882 3.728 1.076 1.00 0.31 H new ATOM 0 HG23 VAL A 521 2.241 2.068 1.041 1.00 0.31 H new ATOM 258 N ASN A 522 -0.827 1.615 1.340 1.00 0.26 N ATOM 259 CA ASN A 522 -1.186 0.415 2.070 1.00 0.25 C ATOM 260 C ASN A 522 -1.261 -0.800 1.160 1.00 0.25 C ATOM 261 O ASN A 522 -1.730 -0.724 0.024 1.00 0.30 O ATOM 262 CB ASN A 522 -2.518 0.604 2.815 1.00 0.32 C ATOM 263 CG ASN A 522 -3.708 0.852 1.897 1.00 0.45 C ATOM 264 OD1 ASN A 522 -3.587 1.464 0.835 1.00 0.88 O ATOM 265 ND2 ASN A 522 -4.875 0.377 2.306 1.00 1.19 N ATOM 0 H ASN A 522 -1.151 1.644 0.373 1.00 0.26 H new ATOM 0 HA ASN A 522 -0.397 0.236 2.800 1.00 0.25 H new ATOM 0 HB2 ASN A 522 -2.715 -0.283 3.418 1.00 0.32 H new ATOM 0 HB3 ASN A 522 -2.422 1.443 3.504 1.00 0.32 H new ATOM 0 HD21 ASN A 522 -5.709 0.514 1.736 1.00 1.19 H new ATOM 0 HD22 ASN A 522 -4.939 -0.125 3.191 1.00 1.19 H new ATOM 272 N TYR A 523 -0.762 -1.915 1.668 1.00 0.28 N ATOM 273 CA TYR A 523 -0.817 -3.181 0.965 1.00 0.25 C ATOM 274 C TYR A 523 -1.141 -4.277 1.965 1.00 0.25 C ATOM 275 O TYR A 523 -0.684 -4.208 3.107 1.00 0.40 O ATOM 276 CB TYR A 523 0.508 -3.490 0.270 1.00 0.36 C ATOM 277 CG TYR A 523 0.978 -2.416 -0.696 1.00 0.47 C ATOM 278 CD1 TYR A 523 1.769 -1.358 -0.261 1.00 0.61 C ATOM 279 CD2 TYR A 523 0.644 -2.468 -2.042 1.00 0.55 C ATOM 280 CE1 TYR A 523 2.208 -0.384 -1.136 1.00 0.73 C ATOM 281 CE2 TYR A 523 1.077 -1.495 -2.926 1.00 0.68 C ATOM 282 CZ TYR A 523 1.860 -0.458 -2.468 1.00 0.75 C ATOM 283 OH TYR A 523 2.299 0.509 -3.344 1.00 0.89 O ATOM 0 H TYR A 523 -0.308 -1.965 2.580 1.00 0.28 H new ATOM 0 HA TYR A 523 -1.588 -3.125 0.197 1.00 0.25 H new ATOM 0 HB2 TYR A 523 1.276 -3.639 1.029 1.00 0.36 H new ATOM 0 HB3 TYR A 523 0.409 -4.430 -0.272 1.00 0.36 H new ATOM 0 HD1 TYR A 523 2.045 -1.297 0.781 1.00 0.61 H new ATOM 0 HD2 TYR A 523 0.035 -3.282 -2.406 1.00 0.55 H new ATOM 0 HE1 TYR A 523 2.820 0.431 -0.779 1.00 0.73 H new ATOM 0 HE2 TYR A 523 0.803 -1.548 -3.969 1.00 0.68 H new ATOM 0 HH TYR A 523 1.967 0.310 -4.244 1.00 0.89 H new ATOM 293 N CYS A 524 -1.931 -5.260 1.565 1.00 0.15 N ATOM 294 CA CYS A 524 -2.539 -6.169 2.527 1.00 0.18 C ATOM 295 C CYS A 524 -1.490 -6.911 3.354 1.00 0.23 C ATOM 296 O CYS A 524 -1.625 -7.044 4.576 1.00 0.36 O ATOM 297 CB CYS A 524 -3.502 -7.130 1.824 1.00 0.26 C ATOM 298 SG CYS A 524 -2.749 -8.567 1.016 1.00 0.32 S ATOM 0 H CYS A 524 -2.166 -5.449 0.591 1.00 0.15 H new ATOM 0 HA CYS A 524 -3.118 -5.573 3.232 1.00 0.18 H new ATOM 0 HB2 CYS A 524 -4.224 -7.489 2.557 1.00 0.26 H new ATOM 0 HB3 CYS A 524 -4.060 -6.569 1.075 1.00 0.26 H new ATOM 303 N SER A 525 -0.431 -7.340 2.692 1.00 0.20 N ATOM 304 CA SER A 525 0.635 -8.067 3.358 1.00 0.25 C ATOM 305 C SER A 525 1.984 -7.383 3.131 1.00 0.25 C ATOM 306 O SER A 525 2.063 -6.390 2.405 1.00 0.25 O ATOM 307 CB SER A 525 0.665 -9.520 2.878 1.00 0.32 C ATOM 308 OG SER A 525 1.556 -10.302 3.658 1.00 1.18 O ATOM 0 H SER A 525 -0.286 -7.198 1.692 1.00 0.20 H new ATOM 0 HA SER A 525 0.440 -8.065 4.430 1.00 0.25 H new ATOM 0 HB2 SER A 525 -0.338 -9.944 2.933 1.00 0.32 H new ATOM 0 HB3 SER A 525 0.969 -9.553 1.832 1.00 0.32 H new ATOM 0 HG SER A 525 2.201 -10.748 3.070 1.00 1.18 H new ATOM 314 N THR A 526 3.042 -7.889 3.758 1.00 0.29 N ATOM 315 CA THR A 526 4.354 -7.273 3.654 1.00 0.32 C ATOM 316 C THR A 526 4.911 -7.362 2.236 1.00 0.28 C ATOM 317 O THR A 526 5.459 -6.384 1.716 1.00 0.29 O ATOM 318 CB THR A 526 5.338 -7.943 4.632 1.00 0.40 C ATOM 319 OG1 THR A 526 4.724 -8.062 5.922 1.00 0.46 O ATOM 320 CG2 THR A 526 6.620 -7.135 4.750 1.00 0.45 C ATOM 0 H THR A 526 3.013 -8.724 4.343 1.00 0.29 H new ATOM 0 HA THR A 526 4.238 -6.220 3.910 1.00 0.32 H new ATOM 0 HB THR A 526 5.588 -8.932 4.248 1.00 0.40 H new ATOM 0 HG1 THR A 526 5.349 -8.490 6.544 1.00 0.46 H new ATOM 0 HG21 THR A 526 7.298 -7.628 5.446 1.00 0.45 H new ATOM 0 HG22 THR A 526 7.095 -7.061 3.772 1.00 0.45 H new ATOM 0 HG23 THR A 526 6.388 -6.135 5.117 1.00 0.45 H new ATOM 328 N PHE A 527 4.739 -8.518 1.600 1.00 0.28 N ATOM 329 CA PHE A 527 5.311 -8.736 0.278 1.00 0.28 C ATOM 330 C PHE A 527 4.719 -7.766 -0.735 1.00 0.27 C ATOM 331 O PHE A 527 5.428 -7.254 -1.595 1.00 0.28 O ATOM 332 CB PHE A 527 5.136 -10.193 -0.186 1.00 0.33 C ATOM 333 CG PHE A 527 3.713 -10.644 -0.373 1.00 0.34 C ATOM 334 CD1 PHE A 527 3.009 -11.205 0.677 1.00 0.37 C ATOM 335 CD2 PHE A 527 3.087 -10.521 -1.605 1.00 0.40 C ATOM 336 CE1 PHE A 527 1.709 -11.636 0.506 1.00 0.42 C ATOM 337 CE2 PHE A 527 1.785 -10.946 -1.783 1.00 0.44 C ATOM 338 CZ PHE A 527 1.095 -11.505 -0.724 1.00 0.44 C ATOM 0 H PHE A 527 4.214 -9.308 1.975 1.00 0.28 H new ATOM 0 HA PHE A 527 6.382 -8.545 0.349 1.00 0.28 H new ATOM 0 HB2 PHE A 527 5.667 -10.322 -1.129 1.00 0.33 H new ATOM 0 HB3 PHE A 527 5.614 -10.848 0.542 1.00 0.33 H new ATOM 0 HD1 PHE A 527 3.482 -11.307 1.642 1.00 0.37 H new ATOM 0 HD2 PHE A 527 3.625 -10.087 -2.435 1.00 0.40 H new ATOM 0 HE1 PHE A 527 1.172 -12.075 1.334 1.00 0.42 H new ATOM 0 HE2 PHE A 527 1.308 -10.842 -2.746 1.00 0.44 H new ATOM 0 HZ PHE A 527 0.077 -11.839 -0.858 1.00 0.44 H new ATOM 348 N CYS A 528 3.428 -7.497 -0.601 1.00 0.30 N ATOM 349 CA CYS A 528 2.735 -6.567 -1.468 1.00 0.40 C ATOM 350 C CYS A 528 3.404 -5.197 -1.443 1.00 0.37 C ATOM 351 O CYS A 528 3.563 -4.546 -2.476 1.00 0.40 O ATOM 352 CB CYS A 528 1.305 -6.444 -0.980 1.00 0.55 C ATOM 353 SG CYS A 528 0.582 -8.021 -0.440 1.00 0.39 S ATOM 0 H CYS A 528 2.835 -7.920 0.113 1.00 0.30 H new ATOM 0 HA CYS A 528 2.763 -6.936 -2.493 1.00 0.40 H new ATOM 0 HB2 CYS A 528 1.272 -5.736 -0.152 1.00 0.55 H new ATOM 0 HB3 CYS A 528 0.692 -6.028 -1.779 1.00 0.55 H new ATOM 358 N GLN A 529 3.812 -4.779 -0.250 1.00 0.36 N ATOM 359 CA GLN A 529 4.426 -3.475 -0.057 1.00 0.41 C ATOM 360 C GLN A 529 5.785 -3.437 -0.733 1.00 0.38 C ATOM 361 O GLN A 529 6.085 -2.544 -1.517 1.00 0.45 O ATOM 362 CB GLN A 529 4.597 -3.182 1.440 1.00 0.51 C ATOM 363 CG GLN A 529 3.287 -3.087 2.206 1.00 0.97 C ATOM 364 CD GLN A 529 3.493 -3.004 3.706 1.00 1.52 C ATOM 365 OE1 GLN A 529 3.474 -4.149 4.369 1.00 1.79 O flip ATOM 366 NE2 GLN A 529 3.648 -1.922 4.270 1.00 2.38 N flip ATOM 0 H GLN A 529 3.726 -5.331 0.603 1.00 0.36 H new ATOM 0 HA GLN A 529 3.777 -2.719 -0.498 1.00 0.41 H new ATOM 0 HB2 GLN A 529 5.210 -3.966 1.885 1.00 0.51 H new ATOM 0 HB3 GLN A 529 5.143 -2.246 1.556 1.00 0.51 H new ATOM 0 HG2 GLN A 529 2.737 -2.208 1.869 1.00 0.97 H new ATOM 0 HG3 GLN A 529 2.672 -3.956 1.975 1.00 0.97 H new ATOM 0 HE21 GLN A 529 3.657 -1.060 3.725 1.00 2.38 H new ATOM 0 HE22 GLN A 529 3.767 -1.887 5.282 1.00 2.38 H new ATOM 375 N ARG A 530 6.578 -4.452 -0.447 1.00 0.34 N ATOM 376 CA ARG A 530 7.972 -4.489 -0.874 1.00 0.36 C ATOM 377 C ARG A 530 8.093 -4.773 -2.368 1.00 0.34 C ATOM 378 O ARG A 530 9.081 -4.396 -2.998 1.00 0.41 O ATOM 379 CB ARG A 530 8.757 -5.520 -0.065 1.00 0.46 C ATOM 380 CG ARG A 530 8.647 -5.309 1.436 1.00 1.12 C ATOM 381 CD ARG A 530 9.673 -6.123 2.202 1.00 1.73 C ATOM 382 NE ARG A 530 11.018 -5.553 2.102 1.00 2.33 N ATOM 383 CZ ARG A 530 12.136 -6.227 2.373 1.00 3.15 C ATOM 384 NH1 ARG A 530 12.086 -7.512 2.697 1.00 3.56 N ATOM 385 NH2 ARG A 530 13.310 -5.617 2.310 1.00 3.94 N ATOM 0 H ARG A 530 6.281 -5.271 0.084 1.00 0.34 H new ATOM 0 HA ARG A 530 8.400 -3.504 -0.689 1.00 0.36 H new ATOM 0 HB2 ARG A 530 8.397 -6.518 -0.313 1.00 0.46 H new ATOM 0 HB3 ARG A 530 9.807 -5.479 -0.356 1.00 0.46 H new ATOM 0 HG2 ARG A 530 8.780 -4.251 1.664 1.00 1.12 H new ATOM 0 HG3 ARG A 530 7.646 -5.583 1.768 1.00 1.12 H new ATOM 0 HD2 ARG A 530 9.381 -6.178 3.251 1.00 1.73 H new ATOM 0 HD3 ARG A 530 9.683 -7.144 1.820 1.00 1.73 H new ATOM 0 HE ARG A 530 11.105 -4.581 1.807 1.00 2.33 H new ATOM 0 HH11 ARG A 530 11.187 -7.992 2.740 1.00 3.56 H new ATOM 0 HH12 ARG A 530 12.946 -8.020 2.903 1.00 3.56 H new ATOM 0 HH21 ARG A 530 13.359 -4.631 2.054 1.00 3.94 H new ATOM 0 HH22 ARG A 530 14.165 -6.133 2.518 1.00 3.94 H new ATOM 399 N LYS A 531 7.102 -5.458 -2.927 1.00 0.32 N ATOM 400 CA LYS A 531 7.091 -5.754 -4.355 1.00 0.38 C ATOM 401 C LYS A 531 6.699 -4.525 -5.166 1.00 0.40 C ATOM 402 O LYS A 531 7.401 -4.135 -6.096 1.00 0.47 O ATOM 403 CB LYS A 531 6.114 -6.889 -4.679 1.00 0.47 C ATOM 404 CG LYS A 531 6.571 -8.267 -4.227 1.00 0.83 C ATOM 405 CD LYS A 531 7.835 -8.707 -4.945 1.00 1.48 C ATOM 406 CE LYS A 531 8.143 -10.174 -4.680 1.00 2.17 C ATOM 407 NZ LYS A 531 7.139 -11.080 -5.311 1.00 3.15 N ATOM 0 H LYS A 531 6.297 -5.818 -2.414 1.00 0.32 H new ATOM 0 HA LYS A 531 8.102 -6.060 -4.623 1.00 0.38 H new ATOM 0 HB2 LYS A 531 5.154 -6.668 -4.213 1.00 0.47 H new ATOM 0 HB3 LYS A 531 5.948 -6.911 -5.756 1.00 0.47 H new ATOM 0 HG2 LYS A 531 6.749 -8.256 -3.152 1.00 0.83 H new ATOM 0 HG3 LYS A 531 5.778 -8.991 -4.411 1.00 0.83 H new ATOM 0 HD2 LYS A 531 7.721 -8.546 -6.017 1.00 1.48 H new ATOM 0 HD3 LYS A 531 8.674 -8.093 -4.617 1.00 1.48 H new ATOM 0 HE2 LYS A 531 9.136 -10.411 -5.063 1.00 2.17 H new ATOM 0 HE3 LYS A 531 8.165 -10.351 -3.605 1.00 2.17 H new ATOM 0 HZ1 LYS A 531 7.518 -12.048 -5.344 1.00 3.15 H new ATOM 0 HZ2 LYS A 531 6.262 -11.070 -4.752 1.00 3.15 H new ATOM 0 HZ3 LYS A 531 6.936 -10.754 -6.278 1.00 3.15 H new ATOM 421 N ASP A 532 5.582 -3.913 -4.798 1.00 0.39 N ATOM 422 CA ASP A 532 4.971 -2.861 -5.605 1.00 0.49 C ATOM 423 C ASP A 532 5.692 -1.541 -5.482 1.00 0.47 C ATOM 424 O ASP A 532 5.751 -0.768 -6.438 1.00 0.57 O ATOM 425 CB ASP A 532 3.543 -2.637 -5.157 1.00 0.70 C ATOM 426 CG ASP A 532 2.604 -2.433 -6.327 1.00 1.50 C ATOM 427 OD1 ASP A 532 2.167 -3.439 -6.927 1.00 2.61 O ATOM 428 OD2 ASP A 532 2.280 -1.271 -6.639 1.00 1.30 O ATOM 0 H ASP A 532 5.076 -4.128 -3.939 1.00 0.39 H new ATOM 0 HA ASP A 532 5.024 -3.197 -6.640 1.00 0.49 H new ATOM 0 HB2 ASP A 532 3.209 -3.493 -4.570 1.00 0.70 H new ATOM 0 HB3 ASP A 532 3.501 -1.766 -4.503 1.00 0.70 H new ATOM 433 N TRP A 533 6.232 -1.289 -4.301 1.00 0.41 N ATOM 434 CA TRP A 533 6.744 0.028 -3.939 1.00 0.50 C ATOM 435 C TRP A 533 7.962 0.444 -4.774 1.00 0.50 C ATOM 436 O TRP A 533 8.586 1.460 -4.501 1.00 0.52 O ATOM 437 CB TRP A 533 7.022 0.088 -2.428 1.00 0.55 C ATOM 438 CG TRP A 533 8.459 -0.022 -2.068 1.00 0.53 C ATOM 439 CD1 TRP A 533 9.328 -0.983 -2.472 1.00 0.60 C ATOM 440 CD2 TRP A 533 9.185 0.862 -1.220 1.00 0.48 C ATOM 441 NE1 TRP A 533 10.577 -0.715 -1.970 1.00 0.62 N ATOM 442 CE2 TRP A 533 10.505 0.405 -1.182 1.00 0.56 C ATOM 443 CE3 TRP A 533 8.844 2.007 -0.500 1.00 0.42 C ATOM 444 CZ2 TRP A 533 11.488 1.057 -0.450 1.00 0.60 C ATOM 445 CZ3 TRP A 533 9.819 2.645 0.232 1.00 0.45 C ATOM 446 CH2 TRP A 533 11.129 2.172 0.250 1.00 0.55 C ATOM 0 H TRP A 533 6.329 -1.989 -3.565 1.00 0.41 H new ATOM 0 HA TRP A 533 5.973 0.761 -4.174 1.00 0.50 H new ATOM 0 HB2 TRP A 533 6.632 1.027 -2.035 1.00 0.55 H new ATOM 0 HB3 TRP A 533 6.473 -0.716 -1.937 1.00 0.55 H new ATOM 0 HD1 TRP A 533 9.075 -1.829 -3.094 1.00 0.60 H new ATOM 0 HE1 TRP A 533 11.420 -1.259 -2.153 1.00 0.62 H new ATOM 0 HE3 TRP A 533 7.833 2.386 -0.517 1.00 0.42 H new ATOM 0 HZ2 TRP A 533 12.505 0.693 -0.435 1.00 0.60 H new ATOM 0 HZ3 TRP A 533 9.564 3.527 0.802 1.00 0.45 H new ATOM 0 HH2 TRP A 533 11.874 2.697 0.829 1.00 0.55 H new ATOM 457 N LYS A 534 8.316 -0.345 -5.774 1.00 0.50 N ATOM 458 CA LYS A 534 9.412 0.009 -6.676 1.00 0.52 C ATOM 459 C LYS A 534 9.213 1.408 -7.280 1.00 0.53 C ATOM 460 O LYS A 534 10.163 2.023 -7.749 1.00 0.59 O ATOM 461 CB LYS A 534 9.531 -1.020 -7.800 1.00 0.67 C ATOM 462 CG LYS A 534 9.612 -2.449 -7.307 1.00 0.81 C ATOM 463 CD LYS A 534 10.868 -2.690 -6.494 1.00 1.06 C ATOM 464 CE LYS A 534 10.740 -3.949 -5.660 1.00 1.63 C ATOM 465 NZ LYS A 534 12.015 -4.296 -4.987 1.00 2.10 N ATOM 0 H LYS A 534 7.865 -1.235 -5.986 1.00 0.50 H new ATOM 0 HA LYS A 534 10.330 0.015 -6.089 1.00 0.52 H new ATOM 0 HB2 LYS A 534 8.672 -0.922 -8.464 1.00 0.67 H new ATOM 0 HB3 LYS A 534 10.419 -0.798 -8.392 1.00 0.67 H new ATOM 0 HG2 LYS A 534 8.736 -2.675 -6.699 1.00 0.81 H new ATOM 0 HG3 LYS A 534 9.593 -3.129 -8.158 1.00 0.81 H new ATOM 0 HD2 LYS A 534 11.726 -2.776 -7.160 1.00 1.06 H new ATOM 0 HD3 LYS A 534 11.054 -1.836 -5.843 1.00 1.06 H new ATOM 0 HE2 LYS A 534 9.960 -3.811 -4.911 1.00 1.63 H new ATOM 0 HE3 LYS A 534 10.428 -4.777 -6.297 1.00 1.63 H new ATOM 0 HZ1 LYS A 534 11.887 -5.163 -4.426 1.00 2.10 H new ATOM 0 HZ2 LYS A 534 12.754 -4.452 -5.702 1.00 2.10 H new ATOM 0 HZ3 LYS A 534 12.300 -3.517 -4.360 1.00 2.10 H new ATOM 479 N ASP A 535 7.971 1.890 -7.285 1.00 0.55 N ATOM 480 CA ASP A 535 7.670 3.265 -7.688 1.00 0.59 C ATOM 481 C ASP A 535 7.484 4.152 -6.464 1.00 0.51 C ATOM 482 O ASP A 535 7.666 5.368 -6.517 1.00 0.56 O ATOM 483 CB ASP A 535 6.402 3.316 -8.541 1.00 0.74 C ATOM 484 CG ASP A 535 6.683 3.143 -10.017 1.00 1.35 C ATOM 485 OD1 ASP A 535 6.754 1.981 -10.483 1.00 1.70 O ATOM 486 OD2 ASP A 535 6.850 4.161 -10.719 1.00 2.04 O ATOM 0 H ASP A 535 7.152 1.346 -7.013 1.00 0.55 H new ATOM 0 HA ASP A 535 8.512 3.630 -8.276 1.00 0.59 H new ATOM 0 HB2 ASP A 535 5.716 2.535 -8.212 1.00 0.74 H new ATOM 0 HB3 ASP A 535 5.899 4.270 -8.381 1.00 0.74 H new ATOM 491 N HIS A 536 7.112 3.523 -5.364 1.00 0.45 N ATOM 492 CA HIS A 536 6.854 4.217 -4.112 1.00 0.40 C ATOM 493 C HIS A 536 8.156 4.574 -3.381 1.00 0.29 C ATOM 494 O HIS A 536 8.213 5.561 -2.656 1.00 0.34 O ATOM 495 CB HIS A 536 5.958 3.346 -3.232 1.00 0.41 C ATOM 496 CG HIS A 536 5.653 3.950 -1.905 1.00 0.39 C ATOM 497 ND1 HIS A 536 5.131 5.221 -1.746 1.00 0.51 N ATOM 498 CD2 HIS A 536 5.824 3.448 -0.657 1.00 0.42 C ATOM 499 CE1 HIS A 536 5.014 5.451 -0.432 1.00 0.45 C ATOM 500 NE2 HIS A 536 5.416 4.403 0.247 1.00 0.40 N ATOM 0 H HIS A 536 6.979 2.513 -5.312 1.00 0.45 H new ATOM 0 HA HIS A 536 6.347 5.157 -4.333 1.00 0.40 H new ATOM 0 HB2 HIS A 536 5.023 3.155 -3.758 1.00 0.41 H new ATOM 0 HB3 HIS A 536 6.441 2.381 -3.080 1.00 0.41 H new ATOM 0 HD1 HIS A 536 4.880 5.867 -2.495 1.00 0.51 H new ATOM 0 HD2 HIS A 536 6.212 2.470 -0.414 1.00 0.42 H new ATOM 0 HE1 HIS A 536 4.643 6.366 0.005 1.00 0.45 H new ATOM 508 N GLN A 537 9.193 3.771 -3.583 1.00 0.23 N ATOM 509 CA GLN A 537 10.511 4.017 -2.999 1.00 0.26 C ATOM 510 C GLN A 537 11.017 5.412 -3.360 1.00 0.37 C ATOM 511 O GLN A 537 11.855 5.983 -2.664 1.00 0.47 O ATOM 512 CB GLN A 537 11.504 2.951 -3.472 1.00 0.36 C ATOM 513 CG GLN A 537 11.662 2.883 -4.982 1.00 0.45 C ATOM 514 CD GLN A 537 12.572 1.754 -5.428 1.00 0.65 C ATOM 515 OE1 GLN A 537 12.605 0.678 -4.656 1.00 1.19 O flip ATOM 516 NE2 GLN A 537 13.237 1.846 -6.460 1.00 1.30 N flip ATOM 0 H GLN A 537 9.147 2.929 -4.157 1.00 0.23 H new ATOM 0 HA GLN A 537 10.421 3.960 -1.914 1.00 0.26 H new ATOM 0 HB2 GLN A 537 12.477 3.151 -3.023 1.00 0.36 H new ATOM 0 HB3 GLN A 537 11.178 1.977 -3.106 1.00 0.36 H new ATOM 0 HG2 GLN A 537 10.681 2.755 -5.440 1.00 0.45 H new ATOM 0 HG3 GLN A 537 12.062 3.830 -5.344 1.00 0.45 H new ATOM 0 HE21 GLN A 537 13.184 2.692 -7.027 1.00 1.30 H new ATOM 0 HE22 GLN A 537 13.841 1.076 -6.748 1.00 1.30 H new ATOM 525 N HIS A 538 10.493 5.945 -4.456 1.00 0.40 N ATOM 526 CA HIS A 538 10.886 7.257 -4.947 1.00 0.54 C ATOM 527 C HIS A 538 10.240 8.372 -4.128 1.00 0.60 C ATOM 528 O HIS A 538 10.736 9.500 -4.101 1.00 0.72 O ATOM 529 CB HIS A 538 10.484 7.413 -6.419 1.00 0.59 C ATOM 530 CG HIS A 538 11.033 6.350 -7.323 1.00 0.55 C ATOM 531 ND1 HIS A 538 10.592 5.084 -7.538 1.00 0.72 N flip ATOM 532 CD2 HIS A 538 12.123 6.585 -8.125 1.00 0.49 C flip ATOM 533 CE1 HIS A 538 11.418 4.533 -8.484 1.00 0.71 C flip ATOM 534 NE2 HIS A 538 12.320 5.469 -8.806 1.00 0.59 N flip ATOM 0 H HIS A 538 9.786 5.481 -5.027 1.00 0.40 H new ATOM 0 HA HIS A 538 11.969 7.336 -4.850 1.00 0.54 H new ATOM 0 HB2 HIS A 538 9.396 7.408 -6.489 1.00 0.59 H new ATOM 0 HB3 HIS A 538 10.822 8.386 -6.775 1.00 0.59 H new ATOM 0 HD2 HIS A 538 12.701 7.495 -8.187 1.00 0.49 H new ATOM 0 HE1 HIS A 538 11.353 3.535 -8.891 1.00 0.71 H new ATOM 0 HE2 HIS A 538 13.065 5.338 -9.490 1.00 0.59 H new ATOM 542 N ILE A 539 9.151 8.060 -3.436 1.00 0.54 N ATOM 543 CA ILE A 539 8.369 9.090 -2.769 1.00 0.64 C ATOM 544 C ILE A 539 8.333 8.831 -1.270 1.00 0.62 C ATOM 545 O ILE A 539 8.062 9.731 -0.475 1.00 0.84 O ATOM 546 CB ILE A 539 6.932 9.193 -3.352 1.00 0.70 C ATOM 547 CG1 ILE A 539 6.110 10.251 -2.607 1.00 1.26 C ATOM 548 CG2 ILE A 539 6.230 7.848 -3.305 1.00 1.13 C ATOM 549 CD1 ILE A 539 4.726 10.463 -3.183 1.00 1.42 C ATOM 0 H ILE A 539 8.793 7.112 -3.323 1.00 0.54 H new ATOM 0 HA ILE A 539 8.855 10.049 -2.948 1.00 0.64 H new ATOM 0 HB ILE A 539 7.019 9.499 -4.394 1.00 0.70 H new ATOM 0 HG12 ILE A 539 6.018 9.957 -1.562 1.00 1.26 H new ATOM 0 HG13 ILE A 539 6.650 11.197 -2.625 1.00 1.26 H new ATOM 0 HG21 ILE A 539 5.226 7.947 -3.719 1.00 1.13 H new ATOM 0 HG22 ILE A 539 6.794 7.122 -3.891 1.00 1.13 H new ATOM 0 HG23 ILE A 539 6.165 7.508 -2.272 1.00 1.13 H new ATOM 0 HD11 ILE A 539 4.204 11.225 -2.605 1.00 1.42 H new ATOM 0 HD12 ILE A 539 4.809 10.788 -4.220 1.00 1.42 H new ATOM 0 HD13 ILE A 539 4.167 9.528 -3.140 1.00 1.42 H new ATOM 561 N CYS A 540 8.636 7.602 -0.884 1.00 0.42 N ATOM 562 CA CYS A 540 8.733 7.265 0.515 1.00 0.40 C ATOM 563 C CYS A 540 9.954 7.945 1.118 1.00 0.54 C ATOM 564 O CYS A 540 10.947 8.217 0.432 1.00 0.62 O ATOM 565 CB CYS A 540 8.839 5.754 0.719 1.00 0.31 C ATOM 566 SG CYS A 540 8.201 5.208 2.335 1.00 0.34 S ATOM 0 H CYS A 540 8.817 6.828 -1.523 1.00 0.42 H new ATOM 0 HA CYS A 540 7.827 7.612 1.011 1.00 0.40 H new ATOM 0 HB2 CYS A 540 8.289 5.246 -0.073 1.00 0.31 H new ATOM 0 HB3 CYS A 540 9.882 5.453 0.626 1.00 0.31 H new ATOM 571 N GLY A 541 9.840 8.247 2.392 1.00 0.69 N ATOM 572 CA GLY A 541 10.916 8.885 3.119 1.00 0.89 C ATOM 573 C GLY A 541 11.895 7.880 3.692 1.00 1.57 C ATOM 574 O GLY A 541 13.109 8.079 3.623 1.00 2.02 O ATOM 0 H GLY A 541 9.007 8.060 2.950 1.00 0.69 H new ATOM 0 HA2 GLY A 541 11.446 9.568 2.455 1.00 0.89 H new ATOM 0 HA3 GLY A 541 10.500 9.486 3.928 1.00 0.89 H new ATOM 578 N GLN A 542 11.371 6.794 4.246 1.00 2.26 N ATOM 579 CA GLN A 542 12.209 5.772 4.858 1.00 3.48 C ATOM 580 C GLN A 542 12.471 4.630 3.887 1.00 4.16 C ATOM 581 O GLN A 542 11.972 3.519 4.070 1.00 4.68 O ATOM 582 CB GLN A 542 11.568 5.229 6.135 1.00 4.15 C ATOM 583 CG GLN A 542 11.640 6.178 7.321 1.00 5.05 C ATOM 584 CD GLN A 542 13.065 6.479 7.749 1.00 5.83 C ATOM 585 OE1 GLN A 542 13.650 5.755 8.556 1.00 6.33 O ATOM 586 NE2 GLN A 542 13.623 7.564 7.237 1.00 6.20 N ATOM 0 H GLN A 542 10.371 6.599 4.284 1.00 2.26 H new ATOM 0 HA GLN A 542 13.160 6.239 5.116 1.00 3.48 H new ATOM 0 HB2 GLN A 542 10.522 4.997 5.933 1.00 4.15 H new ATOM 0 HB3 GLN A 542 12.056 4.292 6.403 1.00 4.15 H new ATOM 0 HG2 GLN A 542 11.138 7.111 7.065 1.00 5.05 H new ATOM 0 HG3 GLN A 542 11.097 5.744 8.161 1.00 5.05 H new ATOM 0 HE21 GLN A 542 13.106 8.138 6.571 1.00 6.20 H new ATOM 0 HE22 GLN A 542 14.571 7.827 7.508 1.00 6.20 H new ATOM 595 N SER A 543 13.247 4.911 2.854 1.00 4.49 N ATOM 596 CA SER A 543 13.623 3.895 1.887 1.00 5.43 C ATOM 597 C SER A 543 14.715 2.990 2.463 1.00 6.28 C ATOM 598 O SER A 543 15.900 3.144 2.153 1.00 6.92 O ATOM 599 CB SER A 543 14.096 4.562 0.594 1.00 5.60 C ATOM 600 OG SER A 543 13.143 5.512 0.137 1.00 5.36 O ATOM 0 H SER A 543 13.630 5.837 2.664 1.00 4.49 H new ATOM 0 HA SER A 543 12.754 3.276 1.663 1.00 5.43 H new ATOM 0 HB2 SER A 543 15.054 5.054 0.763 1.00 5.60 H new ATOM 0 HB3 SER A 543 14.257 3.805 -0.173 1.00 5.60 H new ATOM 0 HG SER A 543 12.943 5.346 -0.808 1.00 5.36 H new ATOM 606 N ALA A 544 14.306 2.068 3.324 1.00 6.57 N ATOM 607 CA ALA A 544 15.225 1.142 3.965 1.00 7.59 C ATOM 608 C ALA A 544 14.560 -0.214 4.159 1.00 8.26 C ATOM 609 O ALA A 544 15.004 -1.195 3.525 1.00 8.83 O ATOM 610 CB ALA A 544 15.693 1.701 5.302 1.00 7.78 C ATOM 611 OXT ALA A 544 13.577 -0.290 4.921 1.00 8.43 O ATOM 0 H ALA A 544 13.331 1.942 3.596 1.00 6.57 H new ATOM 0 HA ALA A 544 16.095 1.012 3.321 1.00 7.59 H new ATOM 0 HB1 ALA A 544 16.381 0.997 5.770 1.00 7.78 H new ATOM 0 HB2 ALA A 544 16.201 2.652 5.141 1.00 7.78 H new ATOM 0 HB3 ALA A 544 14.833 1.855 5.953 1.00 7.78 H new TER 617 ALA A 544 HETATM 618 ZN ZN A 601 -1.640 -7.970 -0.893 1.00 0.28 ZN HETATM 619 ZN ZN A 602 6.025 4.486 2.147 1.00 0.32 ZN