USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=11 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 537 GLN : amide:sc= 0.025 X(o=-0.75,f=-0.46) USER MOD Set 1.2: A 538 HIS : no HD1:sc= -0.773 X(o=-0.75,f=-0.46) USER MOD Set 2.1: A 516 THR OG1 : rot -101:sc= 0.383 USER MOD Set 2.2: A 529 GLN : amide:sc= -1.24 K(o=-0.85,f=-1.7) USER MOD Set 3.1: A 520 LYS NZ :NH3+ 170:sc= 1.24 (180deg=0.0265) USER MOD Set 3.2: A 543 SER OG : rot 73:sc= 1.12 USER MOD Single : A 503 SER OG : rot -33:sc= -0.0196 USER MOD Single : A 506 ASN : amide:sc= -0.711 X(o=-0.71,f=-0.24) USER MOD Single : A 512 MET CE :methyl 156:sc= -0.207 (180deg=-0.932) USER MOD Single : A 513 SER OG : rot 180:sc= 0 USER MOD Single : A 519 HIS : no HE2:sc= -3.42 X(o=-3.4,f=-3.8!) USER MOD Single : A 522 ASN : amide:sc= -0.0135 X(o=-0.013,f=-0.29) USER MOD Single : A 523 TYR OH : rot -88:sc= -0.629 USER MOD Single : A 525 SER OG : rot 71:sc= 0.797 USER MOD Single : A 526 THR OG1 : rot 180:sc= 0 USER MOD Single : A 531 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0262) USER MOD Single : A 534 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 542 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 503 -8.412 -1.820 -0.776 1.00 0.95 N ATOM 2 CA SER A 503 -7.844 -2.728 0.193 1.00 0.77 C ATOM 3 C SER A 503 -6.322 -2.709 0.099 1.00 0.65 C ATOM 4 O SER A 503 -5.665 -1.856 0.692 1.00 0.91 O ATOM 5 CB SER A 503 -8.422 -4.118 -0.056 1.00 0.84 C ATOM 6 OG SER A 503 -8.263 -4.505 -1.411 1.00 1.32 O ATOM 0 HA SER A 503 -8.100 -2.422 1.207 1.00 0.77 H new ATOM 0 HB2 SER A 503 -7.927 -4.842 0.592 1.00 0.84 H new ATOM 0 HB3 SER A 503 -9.480 -4.127 0.206 1.00 0.84 H new ATOM 0 HG SER A 503 -8.322 -3.714 -1.986 1.00 1.32 H new ATOM 12 N CYS A 504 -5.777 -3.632 -0.670 1.00 0.45 N ATOM 13 CA CYS A 504 -4.366 -3.620 -0.997 1.00 0.34 C ATOM 14 C CYS A 504 -4.180 -2.871 -2.309 1.00 0.38 C ATOM 15 O CYS A 504 -4.899 -3.125 -3.278 1.00 0.47 O ATOM 16 CB CYS A 504 -3.814 -5.053 -1.121 1.00 0.25 C ATOM 17 SG CYS A 504 -2.008 -5.139 -1.391 1.00 0.27 S ATOM 0 H CYS A 504 -6.297 -4.406 -1.083 1.00 0.45 H new ATOM 0 HA CYS A 504 -3.816 -3.123 -0.198 1.00 0.34 H new ATOM 0 HB2 CYS A 504 -4.061 -5.605 -0.214 1.00 0.25 H new ATOM 0 HB3 CYS A 504 -4.318 -5.554 -1.947 1.00 0.25 H new ATOM 22 N VAL A 505 -3.227 -1.949 -2.343 1.00 0.38 N ATOM 23 CA VAL A 505 -2.943 -1.203 -3.565 1.00 0.44 C ATOM 24 C VAL A 505 -2.061 -2.047 -4.493 1.00 0.50 C ATOM 25 O VAL A 505 -1.514 -1.553 -5.482 1.00 0.63 O ATOM 26 CB VAL A 505 -2.243 0.154 -3.277 1.00 0.44 C ATOM 27 CG1 VAL A 505 -2.389 1.107 -4.455 1.00 0.54 C ATOM 28 CG2 VAL A 505 -2.771 0.797 -2.007 1.00 0.45 C ATOM 0 H VAL A 505 -2.641 -1.700 -1.546 1.00 0.38 H new ATOM 0 HA VAL A 505 -3.898 -0.987 -4.044 1.00 0.44 H new ATOM 0 HB VAL A 505 -1.183 -0.055 -3.132 1.00 0.44 H new ATOM 0 HG11 VAL A 505 -1.890 2.048 -4.225 1.00 0.54 H new ATOM 0 HG12 VAL A 505 -1.936 0.662 -5.341 1.00 0.54 H new ATOM 0 HG13 VAL A 505 -3.446 1.294 -4.643 1.00 0.54 H new ATOM 0 HG21 VAL A 505 -2.258 1.744 -1.838 1.00 0.45 H new ATOM 0 HG22 VAL A 505 -3.841 0.977 -2.108 1.00 0.45 H new ATOM 0 HG23 VAL A 505 -2.593 0.132 -1.162 1.00 0.45 H new ATOM 38 N ASN A 506 -1.931 -3.330 -4.170 1.00 0.50 N ATOM 39 CA ASN A 506 -1.091 -4.232 -4.954 1.00 0.58 C ATOM 40 C ASN A 506 -1.830 -5.531 -5.283 1.00 0.57 C ATOM 41 O ASN A 506 -1.718 -6.046 -6.393 1.00 0.67 O ATOM 42 CB ASN A 506 0.217 -4.534 -4.215 1.00 0.59 C ATOM 43 CG ASN A 506 1.268 -5.150 -5.120 1.00 0.74 C ATOM 44 OD1 ASN A 506 1.361 -6.371 -5.255 1.00 1.40 O ATOM 45 ND2 ASN A 506 2.071 -4.304 -5.752 1.00 1.28 N ATOM 0 H ASN A 506 -2.394 -3.768 -3.374 1.00 0.50 H new ATOM 0 HA ASN A 506 -0.852 -3.732 -5.893 1.00 0.58 H new ATOM 0 HB2 ASN A 506 0.608 -3.612 -3.784 1.00 0.59 H new ATOM 0 HB3 ASN A 506 0.014 -5.212 -3.386 1.00 0.59 H new ATOM 0 HD21 ASN A 506 2.796 -4.658 -6.375 1.00 1.28 H new ATOM 0 HD22 ASN A 506 1.963 -3.299 -5.615 1.00 1.28 H new ATOM 52 N CYS A 507 -2.604 -6.049 -4.332 1.00 0.50 N ATOM 53 CA CYS A 507 -3.409 -7.244 -4.584 1.00 0.56 C ATOM 54 C CYS A 507 -4.875 -6.931 -4.326 1.00 0.65 C ATOM 55 O CYS A 507 -5.565 -6.382 -5.184 1.00 0.81 O ATOM 56 CB CYS A 507 -2.980 -8.418 -3.703 1.00 0.60 C ATOM 57 SG CYS A 507 -1.252 -8.354 -3.149 1.00 0.54 S ATOM 0 H CYS A 507 -2.691 -5.666 -3.390 1.00 0.50 H new ATOM 0 HA CYS A 507 -3.258 -7.533 -5.624 1.00 0.56 H new ATOM 0 HB2 CYS A 507 -3.628 -8.454 -2.827 1.00 0.60 H new ATOM 0 HB3 CYS A 507 -3.137 -9.345 -4.254 1.00 0.60 H new ATOM 62 N GLY A 508 -5.340 -7.261 -3.125 1.00 0.66 N ATOM 63 CA GLY A 508 -6.663 -6.850 -2.721 1.00 0.84 C ATOM 64 C GLY A 508 -7.225 -7.611 -1.540 1.00 0.72 C ATOM 65 O GLY A 508 -8.326 -8.156 -1.606 1.00 1.20 O ATOM 0 H GLY A 508 -4.824 -7.803 -2.431 1.00 0.66 H new ATOM 0 HA2 GLY A 508 -6.640 -5.788 -2.475 1.00 0.84 H new ATOM 0 HA3 GLY A 508 -7.340 -6.967 -3.567 1.00 0.84 H new ATOM 69 N ARG A 509 -6.465 -7.665 -0.460 1.00 0.81 N ATOM 70 CA ARG A 509 -7.026 -8.002 0.834 1.00 1.00 C ATOM 71 C ARG A 509 -7.107 -6.696 1.617 1.00 0.78 C ATOM 72 O ARG A 509 -6.398 -5.752 1.283 1.00 0.64 O ATOM 73 CB ARG A 509 -6.187 -9.058 1.565 1.00 1.37 C ATOM 74 CG ARG A 509 -6.842 -9.597 2.827 1.00 1.95 C ATOM 75 CD ARG A 509 -8.191 -10.231 2.525 1.00 2.44 C ATOM 76 NE ARG A 509 -9.252 -9.702 3.385 1.00 3.01 N ATOM 77 CZ ARG A 509 -10.522 -9.548 2.994 1.00 3.95 C ATOM 78 NH1 ARG A 509 -10.900 -9.923 1.779 1.00 4.43 N ATOM 79 NH2 ARG A 509 -11.417 -9.025 3.819 1.00 4.80 N ATOM 0 H ARG A 509 -5.462 -7.480 -0.454 1.00 0.81 H new ATOM 0 HA ARG A 509 -8.013 -8.451 0.725 1.00 1.00 H new ATOM 0 HB2 ARG A 509 -5.992 -9.888 0.885 1.00 1.37 H new ATOM 0 HB3 ARG A 509 -5.221 -8.625 1.825 1.00 1.37 H new ATOM 0 HG2 ARG A 509 -6.188 -10.334 3.292 1.00 1.95 H new ATOM 0 HG3 ARG A 509 -6.971 -8.788 3.546 1.00 1.95 H new ATOM 0 HD2 ARG A 509 -8.449 -10.054 1.481 1.00 2.44 H new ATOM 0 HD3 ARG A 509 -8.122 -11.311 2.658 1.00 2.44 H new ATOM 0 HE ARG A 509 -9.008 -9.435 4.339 1.00 3.01 H new ATOM 0 HH11 ARG A 509 -10.221 -10.331 1.137 1.00 4.43 H new ATOM 0 HH12 ARG A 509 -11.870 -9.803 1.487 1.00 4.43 H new ATOM 0 HH21 ARG A 509 -11.139 -8.738 4.757 1.00 4.80 H new ATOM 0 HH22 ARG A 509 -12.384 -8.910 3.516 1.00 4.80 H new ATOM 93 N GLU A 510 -7.940 -6.646 2.650 1.00 0.87 N ATOM 94 CA GLU A 510 -8.402 -5.379 3.245 1.00 0.88 C ATOM 95 C GLU A 510 -7.308 -4.512 3.897 1.00 0.83 C ATOM 96 O GLU A 510 -7.639 -3.533 4.568 1.00 1.35 O ATOM 97 CB GLU A 510 -9.485 -5.679 4.276 1.00 1.08 C ATOM 98 CG GLU A 510 -9.013 -6.609 5.382 1.00 1.42 C ATOM 99 CD GLU A 510 -10.110 -6.959 6.360 1.00 2.04 C ATOM 100 OE1 GLU A 510 -10.317 -6.192 7.321 1.00 2.82 O ATOM 101 OE2 GLU A 510 -10.768 -8.004 6.171 1.00 2.18 O ATOM 0 H GLU A 510 -8.319 -7.477 3.105 1.00 0.87 H new ATOM 0 HA GLU A 510 -8.778 -4.787 2.411 1.00 0.88 H new ATOM 0 HB2 GLU A 510 -9.827 -4.743 4.718 1.00 1.08 H new ATOM 0 HB3 GLU A 510 -10.342 -6.127 3.774 1.00 1.08 H new ATOM 0 HG2 GLU A 510 -8.622 -7.525 4.938 1.00 1.42 H new ATOM 0 HG3 GLU A 510 -8.190 -6.139 5.920 1.00 1.42 H new ATOM 108 N ALA A 511 -6.035 -4.851 3.682 1.00 0.56 N ATOM 109 CA ALA A 511 -4.902 -4.105 4.248 1.00 0.49 C ATOM 110 C ALA A 511 -4.829 -4.247 5.767 1.00 0.47 C ATOM 111 O ALA A 511 -5.847 -4.282 6.463 1.00 0.69 O ATOM 112 CB ALA A 511 -4.967 -2.632 3.855 1.00 0.66 C ATOM 0 H ALA A 511 -5.758 -5.650 3.111 1.00 0.56 H new ATOM 0 HA ALA A 511 -3.993 -4.538 3.830 1.00 0.49 H new ATOM 0 HB1 ALA A 511 -4.118 -2.102 4.286 1.00 0.66 H new ATOM 0 HB2 ALA A 511 -4.936 -2.543 2.769 1.00 0.66 H new ATOM 0 HB3 ALA A 511 -5.894 -2.196 4.228 1.00 0.66 H new ATOM 118 N MET A 512 -3.616 -4.338 6.284 1.00 0.46 N ATOM 119 CA MET A 512 -3.419 -4.455 7.716 1.00 0.54 C ATOM 120 C MET A 512 -2.708 -3.218 8.242 1.00 0.47 C ATOM 121 O MET A 512 -3.289 -2.435 8.989 1.00 0.51 O ATOM 122 CB MET A 512 -2.633 -5.723 8.052 1.00 0.73 C ATOM 123 CG MET A 512 -3.335 -7.001 7.614 1.00 0.86 C ATOM 124 SD MET A 512 -2.442 -8.491 8.095 1.00 1.15 S ATOM 125 CE MET A 512 -2.427 -8.306 9.874 1.00 2.04 C ATOM 0 H MET A 512 -2.756 -4.333 5.735 1.00 0.46 H new ATOM 0 HA MET A 512 -4.392 -4.530 8.201 1.00 0.54 H new ATOM 0 HB2 MET A 512 -1.654 -5.673 7.575 1.00 0.73 H new ATOM 0 HB3 MET A 512 -2.461 -5.761 9.128 1.00 0.73 H new ATOM 0 HG2 MET A 512 -4.335 -7.027 8.047 1.00 0.86 H new ATOM 0 HG3 MET A 512 -3.457 -6.990 6.531 1.00 0.86 H new ATOM 0 HE1 MET A 512 -2.314 -9.285 10.341 1.00 2.04 H new ATOM 0 HE2 MET A 512 -1.595 -7.666 10.166 1.00 2.04 H new ATOM 0 HE3 MET A 512 -3.364 -7.855 10.201 1.00 2.04 H new ATOM 135 N SER A 513 -1.461 -3.038 7.845 1.00 0.42 N ATOM 136 CA SER A 513 -0.724 -1.839 8.199 1.00 0.37 C ATOM 137 C SER A 513 -0.338 -1.047 6.962 1.00 0.29 C ATOM 138 O SER A 513 -0.536 -1.484 5.825 1.00 0.34 O ATOM 139 CB SER A 513 0.522 -2.169 9.014 1.00 0.44 C ATOM 140 OG SER A 513 1.229 -3.264 8.455 1.00 0.99 O ATOM 0 H SER A 513 -0.938 -3.706 7.278 1.00 0.42 H new ATOM 0 HA SER A 513 -1.385 -1.228 8.814 1.00 0.37 H new ATOM 0 HB2 SER A 513 1.173 -1.296 9.056 1.00 0.44 H new ATOM 0 HB3 SER A 513 0.237 -2.403 10.040 1.00 0.44 H new ATOM 0 HG SER A 513 2.023 -3.452 8.997 1.00 0.99 H new ATOM 146 N GLU A 514 0.198 0.132 7.209 1.00 0.28 N ATOM 147 CA GLU A 514 0.642 1.020 6.157 1.00 0.25 C ATOM 148 C GLU A 514 2.145 0.884 5.960 1.00 0.26 C ATOM 149 O GLU A 514 2.852 0.499 6.892 1.00 0.33 O ATOM 150 CB GLU A 514 0.285 2.443 6.540 1.00 0.29 C ATOM 151 CG GLU A 514 -1.183 2.615 6.848 1.00 0.42 C ATOM 152 CD GLU A 514 -1.475 3.920 7.553 1.00 0.73 C ATOM 153 OE1 GLU A 514 -1.029 4.078 8.711 1.00 0.96 O ATOM 154 OE2 GLU A 514 -2.140 4.792 6.960 1.00 0.98 O ATOM 0 H GLU A 514 0.338 0.501 8.150 1.00 0.28 H new ATOM 0 HA GLU A 514 0.151 0.761 5.219 1.00 0.25 H new ATOM 0 HB2 GLU A 514 0.871 2.738 7.410 1.00 0.29 H new ATOM 0 HB3 GLU A 514 0.562 3.114 5.727 1.00 0.29 H new ATOM 0 HG2 GLU A 514 -1.754 2.571 5.920 1.00 0.42 H new ATOM 0 HG3 GLU A 514 -1.521 1.786 7.470 1.00 0.42 H new ATOM 161 N CYS A 515 2.616 1.191 4.744 1.00 0.26 N ATOM 162 CA CYS A 515 4.044 1.151 4.407 1.00 0.29 C ATOM 163 C CYS A 515 4.890 1.732 5.532 1.00 0.28 C ATOM 164 O CYS A 515 4.845 2.925 5.788 1.00 0.27 O ATOM 165 CB CYS A 515 4.293 1.934 3.113 1.00 0.32 C ATOM 166 SG CYS A 515 6.051 2.248 2.738 1.00 0.38 S ATOM 0 H CYS A 515 2.018 1.474 3.968 1.00 0.26 H new ATOM 0 HA CYS A 515 4.333 0.109 4.266 1.00 0.29 H new ATOM 0 HB2 CYS A 515 3.851 1.385 2.282 1.00 0.32 H new ATOM 0 HB3 CYS A 515 3.773 2.890 3.177 1.00 0.32 H new ATOM 171 N THR A 516 5.679 0.885 6.175 1.00 0.30 N ATOM 172 CA THR A 516 6.413 1.268 7.375 1.00 0.31 C ATOM 173 C THR A 516 7.498 2.319 7.109 1.00 0.39 C ATOM 174 O THR A 516 8.265 2.669 8.007 1.00 0.67 O ATOM 175 CB THR A 516 7.040 0.033 8.040 1.00 0.36 C ATOM 176 OG1 THR A 516 7.716 -0.761 7.051 1.00 0.53 O ATOM 177 CG2 THR A 516 5.976 -0.805 8.730 1.00 0.63 C ATOM 0 H THR A 516 5.829 -0.081 5.884 1.00 0.30 H new ATOM 0 HA THR A 516 5.684 1.722 8.046 1.00 0.31 H new ATOM 0 HB THR A 516 7.756 0.370 8.789 1.00 0.36 H new ATOM 0 HG1 THR A 516 7.154 -1.525 6.805 1.00 0.53 H new ATOM 0 HG21 THR A 516 6.442 -1.674 9.194 1.00 0.63 H new ATOM 0 HG22 THR A 516 5.481 -0.207 9.495 1.00 0.63 H new ATOM 0 HG23 THR A 516 5.241 -1.136 7.996 1.00 0.63 H new ATOM 185 N GLY A 517 7.566 2.823 5.884 1.00 0.34 N ATOM 186 CA GLY A 517 8.494 3.889 5.578 1.00 0.39 C ATOM 187 C GLY A 517 7.832 5.256 5.614 1.00 0.36 C ATOM 188 O GLY A 517 8.511 6.283 5.671 1.00 0.40 O ATOM 0 H GLY A 517 6.995 2.512 5.098 1.00 0.34 H new ATOM 0 HA2 GLY A 517 9.317 3.867 6.292 1.00 0.39 H new ATOM 0 HA3 GLY A 517 8.924 3.722 4.590 1.00 0.39 H new ATOM 192 N CYS A 518 6.502 5.274 5.596 1.00 0.33 N ATOM 193 CA CYS A 518 5.767 6.529 5.507 1.00 0.33 C ATOM 194 C CYS A 518 4.342 6.401 6.052 1.00 0.28 C ATOM 195 O CYS A 518 3.793 7.331 6.643 1.00 0.31 O ATOM 196 CB CYS A 518 5.709 6.954 4.049 1.00 0.34 C ATOM 197 SG CYS A 518 4.799 5.781 2.986 1.00 0.31 S ATOM 0 H CYS A 518 5.916 4.440 5.642 1.00 0.33 H new ATOM 0 HA CYS A 518 6.286 7.272 6.113 1.00 0.33 H new ATOM 0 HB2 CYS A 518 5.237 7.934 3.983 1.00 0.34 H new ATOM 0 HB3 CYS A 518 6.725 7.063 3.670 1.00 0.34 H new ATOM 202 N HIS A 519 3.768 5.222 5.831 1.00 0.25 N ATOM 203 CA HIS A 519 2.364 4.932 6.108 1.00 0.23 C ATOM 204 C HIS A 519 1.471 5.846 5.277 1.00 0.25 C ATOM 205 O HIS A 519 0.380 6.218 5.695 1.00 0.30 O ATOM 206 CB HIS A 519 2.004 5.025 7.607 1.00 0.25 C ATOM 207 CG HIS A 519 2.738 4.069 8.497 1.00 0.24 C ATOM 208 ND1 HIS A 519 2.152 3.445 9.577 1.00 0.27 N ATOM 209 CD2 HIS A 519 4.010 3.641 8.473 1.00 0.27 C ATOM 210 CE1 HIS A 519 3.045 2.682 10.176 1.00 0.30 C ATOM 211 NE2 HIS A 519 4.187 2.782 9.527 1.00 0.31 N ATOM 0 H HIS A 519 4.276 4.425 5.447 1.00 0.25 H new ATOM 0 HA HIS A 519 2.192 3.894 5.823 1.00 0.23 H new ATOM 0 HB2 HIS A 519 2.201 6.041 7.950 1.00 0.25 H new ATOM 0 HB3 HIS A 519 0.934 4.853 7.719 1.00 0.25 H new ATOM 0 HD1 HIS A 519 1.180 3.556 9.867 1.00 0.27 H new ATOM 0 HD2 HIS A 519 4.762 3.923 7.751 1.00 0.27 H new ATOM 0 HE1 HIS A 519 2.869 2.076 11.053 1.00 0.30 H new ATOM 220 N LYS A 520 1.953 6.198 4.086 1.00 0.25 N ATOM 221 CA LYS A 520 1.191 7.022 3.152 1.00 0.28 C ATOM 222 C LYS A 520 0.350 6.144 2.235 1.00 0.28 C ATOM 223 O LYS A 520 -0.516 6.631 1.509 1.00 0.35 O ATOM 224 CB LYS A 520 2.130 7.894 2.319 1.00 0.32 C ATOM 225 CG LYS A 520 2.863 8.942 3.138 1.00 0.46 C ATOM 226 CD LYS A 520 3.896 9.694 2.305 1.00 0.72 C ATOM 227 CE LYS A 520 3.257 10.485 1.173 1.00 1.38 C ATOM 228 NZ LYS A 520 4.270 11.213 0.356 1.00 2.27 N ATOM 0 H LYS A 520 2.874 5.923 3.745 1.00 0.25 H new ATOM 0 HA LYS A 520 0.529 7.669 3.728 1.00 0.28 H new ATOM 0 HB2 LYS A 520 2.860 7.256 1.821 1.00 0.32 H new ATOM 0 HB3 LYS A 520 1.555 8.391 1.537 1.00 0.32 H new ATOM 0 HG2 LYS A 520 2.143 9.650 3.550 1.00 0.46 H new ATOM 0 HG3 LYS A 520 3.357 8.462 3.983 1.00 0.46 H new ATOM 0 HD2 LYS A 520 4.455 10.372 2.949 1.00 0.72 H new ATOM 0 HD3 LYS A 520 4.612 8.984 1.891 1.00 0.72 H new ATOM 0 HE2 LYS A 520 2.693 9.808 0.531 1.00 1.38 H new ATOM 0 HE3 LYS A 520 2.545 11.199 1.587 1.00 1.38 H new ATOM 0 HZ1 LYS A 520 3.816 11.598 -0.497 1.00 2.27 H new ATOM 0 HZ2 LYS A 520 4.672 11.992 0.915 1.00 2.27 H new ATOM 0 HZ3 LYS A 520 5.029 10.558 0.079 1.00 2.27 H new ATOM 242 N VAL A 521 0.605 4.840 2.288 1.00 0.26 N ATOM 243 CA VAL A 521 -0.097 3.852 1.479 1.00 0.28 C ATOM 244 C VAL A 521 -0.219 2.591 2.319 1.00 0.23 C ATOM 245 O VAL A 521 0.458 2.472 3.343 1.00 0.23 O ATOM 246 CB VAL A 521 0.646 3.511 0.162 1.00 0.32 C ATOM 247 CG1 VAL A 521 0.740 4.725 -0.752 1.00 0.41 C ATOM 248 CG2 VAL A 521 2.032 2.954 0.453 1.00 0.31 C ATOM 0 H VAL A 521 1.313 4.436 2.901 1.00 0.26 H new ATOM 0 HA VAL A 521 -1.067 4.261 1.195 1.00 0.28 H new ATOM 0 HB VAL A 521 0.067 2.746 -0.355 1.00 0.32 H new ATOM 0 HG11 VAL A 521 1.266 4.452 -1.667 1.00 0.41 H new ATOM 0 HG12 VAL A 521 -0.263 5.072 -1.000 1.00 0.41 H new ATOM 0 HG13 VAL A 521 1.284 5.521 -0.244 1.00 0.41 H new ATOM 0 HG21 VAL A 521 2.535 2.722 -0.486 1.00 0.31 H new ATOM 0 HG22 VAL A 521 2.613 3.694 1.003 1.00 0.31 H new ATOM 0 HG23 VAL A 521 1.941 2.047 1.050 1.00 0.31 H new ATOM 258 N ASN A 522 -1.039 1.649 1.899 1.00 0.26 N ATOM 259 CA ASN A 522 -1.248 0.438 2.679 1.00 0.25 C ATOM 260 C ASN A 522 -1.447 -0.756 1.769 1.00 0.25 C ATOM 261 O ASN A 522 -1.920 -0.619 0.643 1.00 0.30 O ATOM 262 CB ASN A 522 -2.438 0.595 3.638 1.00 0.32 C ATOM 263 CG ASN A 522 -3.649 1.253 2.994 1.00 0.45 C ATOM 264 OD1 ASN A 522 -3.882 1.133 1.793 1.00 0.88 O ATOM 265 ND2 ASN A 522 -4.428 1.963 3.795 1.00 1.19 N ATOM 0 H ASN A 522 -1.570 1.694 1.029 1.00 0.26 H new ATOM 0 HA ASN A 522 -0.355 0.267 3.280 1.00 0.25 H new ATOM 0 HB2 ASN A 522 -2.724 -0.387 4.014 1.00 0.32 H new ATOM 0 HB3 ASN A 522 -2.126 1.187 4.498 1.00 0.32 H new ATOM 0 HD21 ASN A 522 -5.252 2.432 3.420 1.00 1.19 H new ATOM 0 HD22 ASN A 522 -4.204 2.041 4.787 1.00 1.19 H new ATOM 272 N TYR A 523 -1.060 -1.923 2.253 1.00 0.28 N ATOM 273 CA TYR A 523 -1.127 -3.129 1.453 1.00 0.25 C ATOM 274 C TYR A 523 -1.652 -4.289 2.277 1.00 0.25 C ATOM 275 O TYR A 523 -1.596 -4.255 3.508 1.00 0.40 O ATOM 276 CB TYR A 523 0.249 -3.440 0.854 1.00 0.36 C ATOM 277 CG TYR A 523 0.707 -2.357 -0.098 1.00 0.47 C ATOM 278 CD1 TYR A 523 0.159 -2.228 -1.370 1.00 0.55 C ATOM 279 CD2 TYR A 523 1.727 -1.491 0.264 1.00 0.61 C ATOM 280 CE1 TYR A 523 0.619 -1.264 -2.248 1.00 0.68 C ATOM 281 CE2 TYR A 523 2.197 -0.536 -0.610 1.00 0.73 C ATOM 282 CZ TYR A 523 1.453 -0.313 -1.829 1.00 0.75 C ATOM 283 OH TYR A 523 2.135 0.518 -2.736 1.00 0.89 O ATOM 0 H TYR A 523 -0.696 -2.059 3.196 1.00 0.28 H new ATOM 0 HA TYR A 523 -1.825 -2.971 0.631 1.00 0.25 H new ATOM 0 HB2 TYR A 523 0.978 -3.550 1.657 1.00 0.36 H new ATOM 0 HB3 TYR A 523 0.209 -4.393 0.327 1.00 0.36 H new ATOM 0 HD1 TYR A 523 -0.637 -2.890 -1.676 1.00 0.55 H new ATOM 0 HD2 TYR A 523 2.161 -1.567 1.250 1.00 0.61 H new ATOM 0 HE1 TYR A 523 0.300 -1.282 -3.280 1.00 0.68 H new ATOM 0 HE2 TYR A 523 3.092 0.028 -0.392 1.00 0.73 H new ATOM 0 HH TYR A 523 2.976 0.091 -3.002 1.00 0.89 H new ATOM 293 N CYS A 524 -2.183 -5.300 1.606 1.00 0.15 N ATOM 294 CA CYS A 524 -2.804 -6.411 2.302 1.00 0.18 C ATOM 295 C CYS A 524 -1.770 -7.171 3.132 1.00 0.23 C ATOM 296 O CYS A 524 -2.020 -7.553 4.278 1.00 0.36 O ATOM 297 CB CYS A 524 -3.508 -7.338 1.311 1.00 0.26 C ATOM 298 SG CYS A 524 -2.443 -8.459 0.356 1.00 0.32 S ATOM 0 H CYS A 524 -2.196 -5.372 0.589 1.00 0.15 H new ATOM 0 HA CYS A 524 -3.556 -6.017 2.985 1.00 0.18 H new ATOM 0 HB2 CYS A 524 -4.231 -7.940 1.861 1.00 0.26 H new ATOM 0 HB3 CYS A 524 -4.072 -6.723 0.610 1.00 0.26 H new ATOM 303 N SER A 525 -0.605 -7.369 2.535 1.00 0.20 N ATOM 304 CA SER A 525 0.485 -8.079 3.183 1.00 0.25 C ATOM 305 C SER A 525 1.774 -7.252 3.165 1.00 0.25 C ATOM 306 O SER A 525 1.804 -6.146 2.618 1.00 0.25 O ATOM 307 CB SER A 525 0.705 -9.425 2.504 1.00 0.32 C ATOM 308 OG SER A 525 -0.507 -10.161 2.433 1.00 1.18 O ATOM 0 H SER A 525 -0.390 -7.044 1.593 1.00 0.20 H new ATOM 0 HA SER A 525 0.213 -8.246 4.225 1.00 0.25 H new ATOM 0 HB2 SER A 525 1.100 -9.270 1.500 1.00 0.32 H new ATOM 0 HB3 SER A 525 1.451 -9.997 3.055 1.00 0.32 H new ATOM 0 HG SER A 525 -1.107 -9.741 1.781 1.00 1.18 H new ATOM 314 N THR A 526 2.829 -7.773 3.777 1.00 0.29 N ATOM 315 CA THR A 526 4.122 -7.107 3.791 1.00 0.32 C ATOM 316 C THR A 526 4.802 -7.132 2.421 1.00 0.28 C ATOM 317 O THR A 526 5.378 -6.129 1.992 1.00 0.29 O ATOM 318 CB THR A 526 5.043 -7.782 4.819 1.00 0.40 C ATOM 319 OG1 THR A 526 4.335 -7.950 6.056 1.00 0.46 O ATOM 320 CG2 THR A 526 6.304 -6.961 5.052 1.00 0.45 C ATOM 0 H THR A 526 2.812 -8.663 4.274 1.00 0.29 H new ATOM 0 HA THR A 526 3.945 -6.066 4.060 1.00 0.32 H new ATOM 0 HB THR A 526 5.342 -8.755 4.428 1.00 0.40 H new ATOM 0 HG1 THR A 526 4.921 -8.382 6.712 1.00 0.46 H new ATOM 0 HG21 THR A 526 6.936 -7.464 5.784 1.00 0.45 H new ATOM 0 HG22 THR A 526 6.849 -6.856 4.114 1.00 0.45 H new ATOM 0 HG23 THR A 526 6.032 -5.974 5.425 1.00 0.45 H new ATOM 328 N PHE A 527 4.725 -8.271 1.732 1.00 0.28 N ATOM 329 CA PHE A 527 5.429 -8.431 0.462 1.00 0.28 C ATOM 330 C PHE A 527 4.986 -7.385 -0.556 1.00 0.27 C ATOM 331 O PHE A 527 5.794 -6.923 -1.356 1.00 0.28 O ATOM 332 CB PHE A 527 5.276 -9.852 -0.109 1.00 0.33 C ATOM 333 CG PHE A 527 3.862 -10.280 -0.408 1.00 0.34 C ATOM 334 CD1 PHE A 527 3.254 -9.946 -1.610 1.00 0.40 C ATOM 335 CD2 PHE A 527 3.152 -11.034 0.507 1.00 0.37 C ATOM 336 CE1 PHE A 527 1.962 -10.354 -1.888 1.00 0.44 C ATOM 337 CE2 PHE A 527 1.863 -11.449 0.234 1.00 0.42 C ATOM 338 CZ PHE A 527 1.266 -11.107 -0.964 1.00 0.44 C ATOM 0 H PHE A 527 4.189 -9.087 2.028 1.00 0.28 H new ATOM 0 HA PHE A 527 6.488 -8.275 0.667 1.00 0.28 H new ATOM 0 HB2 PHE A 527 5.860 -9.921 -1.027 1.00 0.33 H new ATOM 0 HB3 PHE A 527 5.709 -10.558 0.599 1.00 0.33 H new ATOM 0 HD1 PHE A 527 3.796 -9.360 -2.337 1.00 0.40 H new ATOM 0 HD2 PHE A 527 3.611 -11.302 1.447 1.00 0.37 H new ATOM 0 HE1 PHE A 527 1.499 -10.084 -2.826 1.00 0.44 H new ATOM 0 HE2 PHE A 527 1.322 -12.041 0.957 1.00 0.42 H new ATOM 0 HZ PHE A 527 0.257 -11.428 -1.177 1.00 0.44 H new ATOM 348 N CYS A 528 3.715 -7.000 -0.507 1.00 0.30 N ATOM 349 CA CYS A 528 3.187 -5.978 -1.396 1.00 0.40 C ATOM 350 C CYS A 528 3.911 -4.658 -1.196 1.00 0.37 C ATOM 351 O CYS A 528 4.238 -3.967 -2.159 1.00 0.40 O ATOM 352 CB CYS A 528 1.721 -5.774 -1.106 1.00 0.55 C ATOM 353 SG CYS A 528 0.920 -7.221 -0.376 1.00 0.39 S ATOM 0 H CYS A 528 3.030 -7.384 0.144 1.00 0.30 H new ATOM 0 HA CYS A 528 3.332 -6.309 -2.424 1.00 0.40 H new ATOM 0 HB2 CYS A 528 1.607 -4.926 -0.430 1.00 0.55 H new ATOM 0 HB3 CYS A 528 1.209 -5.514 -2.032 1.00 0.55 H new ATOM 358 N GLN A 529 4.171 -4.326 0.068 1.00 0.36 N ATOM 359 CA GLN A 529 4.804 -3.067 0.412 1.00 0.41 C ATOM 360 C GLN A 529 6.169 -3.013 -0.239 1.00 0.38 C ATOM 361 O GLN A 529 6.562 -2.006 -0.801 1.00 0.45 O ATOM 362 CB GLN A 529 4.958 -2.929 1.929 1.00 0.51 C ATOM 363 CG GLN A 529 5.598 -1.615 2.349 1.00 0.97 C ATOM 364 CD GLN A 529 6.078 -1.620 3.788 1.00 1.52 C ATOM 365 OE1 GLN A 529 5.524 -2.308 4.644 1.00 1.79 O ATOM 366 NE2 GLN A 529 7.111 -0.839 4.063 1.00 2.38 N ATOM 0 H GLN A 529 3.950 -4.918 0.869 1.00 0.36 H new ATOM 0 HA GLN A 529 4.179 -2.248 0.055 1.00 0.41 H new ATOM 0 HB2 GLN A 529 3.977 -3.014 2.396 1.00 0.51 H new ATOM 0 HB3 GLN A 529 5.562 -3.756 2.303 1.00 0.51 H new ATOM 0 HG2 GLN A 529 6.441 -1.402 1.692 1.00 0.97 H new ATOM 0 HG3 GLN A 529 4.878 -0.808 2.215 1.00 0.97 H new ATOM 0 HE21 GLN A 529 7.542 -0.284 3.324 1.00 2.38 H new ATOM 0 HE22 GLN A 529 7.476 -0.792 5.014 1.00 2.38 H new ATOM 375 N ARG A 530 6.871 -4.132 -0.161 1.00 0.34 N ATOM 376 CA ARG A 530 8.220 -4.251 -0.704 1.00 0.36 C ATOM 377 C ARG A 530 8.208 -4.350 -2.234 1.00 0.34 C ATOM 378 O ARG A 530 8.970 -3.663 -2.918 1.00 0.41 O ATOM 379 CB ARG A 530 8.912 -5.469 -0.095 1.00 0.46 C ATOM 380 CG ARG A 530 9.246 -5.304 1.381 1.00 1.12 C ATOM 381 CD ARG A 530 9.985 -6.515 1.923 1.00 1.73 C ATOM 382 NE ARG A 530 11.223 -6.766 1.191 1.00 2.33 N ATOM 383 CZ ARG A 530 12.137 -7.668 1.548 1.00 3.15 C ATOM 384 NH1 ARG A 530 11.987 -8.377 2.659 1.00 3.56 N ATOM 385 NH2 ARG A 530 13.215 -7.841 0.795 1.00 3.94 N ATOM 0 H ARG A 530 6.525 -4.984 0.280 1.00 0.34 H new ATOM 0 HA ARG A 530 8.774 -3.350 -0.442 1.00 0.36 H new ATOM 0 HB2 ARG A 530 8.270 -6.341 -0.219 1.00 0.46 H new ATOM 0 HB3 ARG A 530 9.830 -5.669 -0.647 1.00 0.46 H new ATOM 0 HG2 ARG A 530 9.857 -4.412 1.519 1.00 1.12 H new ATOM 0 HG3 ARG A 530 8.328 -5.153 1.948 1.00 1.12 H new ATOM 0 HD2 ARG A 530 10.211 -6.361 2.978 1.00 1.73 H new ATOM 0 HD3 ARG A 530 9.341 -7.392 1.860 1.00 1.73 H new ATOM 0 HE ARG A 530 11.400 -6.215 0.351 1.00 2.33 H new ATOM 0 HH11 ARG A 530 11.167 -8.234 3.248 1.00 3.56 H new ATOM 0 HH12 ARG A 530 12.692 -9.065 2.924 1.00 3.56 H new ATOM 0 HH21 ARG A 530 13.340 -7.286 -0.051 1.00 3.94 H new ATOM 0 HH22 ARG A 530 13.919 -8.529 1.062 1.00 3.94 H new ATOM 399 N LYS A 531 7.333 -5.205 -2.752 1.00 0.32 N ATOM 400 CA LYS A 531 7.220 -5.454 -4.190 1.00 0.38 C ATOM 401 C LYS A 531 6.883 -4.177 -4.944 1.00 0.40 C ATOM 402 O LYS A 531 7.591 -3.775 -5.872 1.00 0.47 O ATOM 403 CB LYS A 531 6.121 -6.491 -4.434 1.00 0.47 C ATOM 404 CG LYS A 531 5.987 -6.948 -5.879 1.00 0.83 C ATOM 405 CD LYS A 531 4.893 -7.997 -6.017 1.00 1.48 C ATOM 406 CE LYS A 531 4.781 -8.530 -7.438 1.00 2.17 C ATOM 407 NZ LYS A 531 4.349 -7.484 -8.402 1.00 3.15 N ATOM 0 H LYS A 531 6.679 -5.748 -2.188 1.00 0.32 H new ATOM 0 HA LYS A 531 8.179 -5.823 -4.554 1.00 0.38 H new ATOM 0 HB2 LYS A 531 6.317 -7.362 -3.809 1.00 0.47 H new ATOM 0 HB3 LYS A 531 5.168 -6.073 -4.109 1.00 0.47 H new ATOM 0 HG2 LYS A 531 5.759 -6.093 -6.515 1.00 0.83 H new ATOM 0 HG3 LYS A 531 6.936 -7.359 -6.224 1.00 0.83 H new ATOM 0 HD2 LYS A 531 5.097 -8.823 -5.336 1.00 1.48 H new ATOM 0 HD3 LYS A 531 3.938 -7.565 -5.717 1.00 1.48 H new ATOM 0 HE2 LYS A 531 5.745 -8.932 -7.750 1.00 2.17 H new ATOM 0 HE3 LYS A 531 4.070 -9.356 -7.459 1.00 2.17 H new ATOM 0 HZ1 LYS A 531 4.222 -7.910 -9.342 1.00 3.15 H new ATOM 0 HZ2 LYS A 531 3.449 -7.070 -8.085 1.00 3.15 H new ATOM 0 HZ3 LYS A 531 5.073 -6.740 -8.454 1.00 3.15 H new ATOM 421 N ASP A 532 5.798 -3.549 -4.526 1.00 0.39 N ATOM 422 CA ASP A 532 5.290 -2.329 -5.153 1.00 0.49 C ATOM 423 C ASP A 532 6.274 -1.187 -5.031 1.00 0.47 C ATOM 424 O ASP A 532 6.387 -0.340 -5.920 1.00 0.57 O ATOM 425 CB ASP A 532 4.028 -1.901 -4.433 1.00 0.70 C ATOM 426 CG ASP A 532 3.288 -0.784 -5.141 1.00 1.50 C ATOM 427 OD1 ASP A 532 2.487 -1.081 -6.052 1.00 1.30 O ATOM 428 OD2 ASP A 532 3.490 0.393 -4.779 1.00 2.61 O ATOM 0 H ASP A 532 5.237 -3.869 -3.737 1.00 0.39 H new ATOM 0 HA ASP A 532 5.114 -2.547 -6.206 1.00 0.49 H new ATOM 0 HB2 ASP A 532 3.365 -2.761 -4.332 1.00 0.70 H new ATOM 0 HB3 ASP A 532 4.285 -1.576 -3.425 1.00 0.70 H new ATOM 433 N TRP A 533 6.996 -1.180 -3.924 1.00 0.41 N ATOM 434 CA TRP A 533 7.799 -0.043 -3.528 1.00 0.50 C ATOM 435 C TRP A 533 8.927 0.246 -4.521 1.00 0.50 C ATOM 436 O TRP A 533 9.559 1.286 -4.455 1.00 0.52 O ATOM 437 CB TRP A 533 8.310 -0.270 -2.094 1.00 0.55 C ATOM 438 CG TRP A 533 9.745 0.030 -1.906 1.00 0.53 C ATOM 439 CD1 TRP A 533 10.772 -0.667 -2.435 1.00 0.60 C ATOM 440 CD2 TRP A 533 10.308 1.090 -1.142 1.00 0.48 C ATOM 441 NE1 TRP A 533 11.960 -0.074 -2.098 1.00 0.62 N ATOM 442 CE2 TRP A 533 11.698 1.003 -1.290 1.00 0.56 C ATOM 443 CE3 TRP A 533 9.772 2.114 -0.358 1.00 0.42 C ATOM 444 CZ2 TRP A 533 12.561 1.904 -0.688 1.00 0.60 C ATOM 445 CZ3 TRP A 533 10.633 3.006 0.247 1.00 0.45 C ATOM 446 CH2 TRP A 533 12.016 2.899 0.073 1.00 0.55 C ATOM 0 H TRP A 533 7.040 -1.966 -3.275 1.00 0.41 H new ATOM 0 HA TRP A 533 7.179 0.854 -3.539 1.00 0.50 H new ATOM 0 HB2 TRP A 533 7.729 0.349 -1.411 1.00 0.55 H new ATOM 0 HB3 TRP A 533 8.128 -1.308 -1.816 1.00 0.55 H new ATOM 0 HD1 TRP A 533 10.672 -1.560 -3.035 1.00 0.60 H new ATOM 0 HE1 TRP A 533 12.885 -0.382 -2.398 1.00 0.62 H new ATOM 0 HE3 TRP A 533 8.704 2.206 -0.228 1.00 0.42 H new ATOM 0 HZ2 TRP A 533 13.630 1.822 -0.816 1.00 0.60 H new ATOM 0 HZ3 TRP A 533 10.233 3.798 0.863 1.00 0.45 H new ATOM 0 HH2 TRP A 533 12.667 3.617 0.550 1.00 0.55 H new ATOM 457 N LYS A 534 9.168 -0.643 -5.465 1.00 0.50 N ATOM 458 CA LYS A 534 10.153 -0.358 -6.501 1.00 0.52 C ATOM 459 C LYS A 534 9.694 0.849 -7.323 1.00 0.53 C ATOM 460 O LYS A 534 10.487 1.507 -7.992 1.00 0.59 O ATOM 461 CB LYS A 534 10.373 -1.586 -7.379 1.00 0.67 C ATOM 462 CG LYS A 534 10.859 -2.784 -6.585 1.00 0.81 C ATOM 463 CD LYS A 534 12.158 -2.470 -5.859 1.00 1.06 C ATOM 464 CE LYS A 534 12.397 -3.425 -4.702 1.00 1.63 C ATOM 465 NZ LYS A 534 13.714 -3.187 -4.054 1.00 2.10 N ATOM 0 H LYS A 534 8.709 -1.551 -5.540 1.00 0.50 H new ATOM 0 HA LYS A 534 11.110 -0.114 -6.039 1.00 0.52 H new ATOM 0 HB2 LYS A 534 9.441 -1.841 -7.883 1.00 0.67 H new ATOM 0 HB3 LYS A 534 11.100 -1.349 -8.156 1.00 0.67 H new ATOM 0 HG2 LYS A 534 10.097 -3.079 -5.863 1.00 0.81 H new ATOM 0 HG3 LYS A 534 11.009 -3.631 -7.254 1.00 0.81 H new ATOM 0 HD2 LYS A 534 12.991 -2.531 -6.560 1.00 1.06 H new ATOM 0 HD3 LYS A 534 12.129 -1.446 -5.486 1.00 1.06 H new ATOM 0 HE2 LYS A 534 11.603 -3.309 -3.965 1.00 1.63 H new ATOM 0 HE3 LYS A 534 12.350 -4.452 -5.063 1.00 1.63 H new ATOM 0 HZ1 LYS A 534 13.841 -3.858 -3.269 1.00 2.10 H new ATOM 0 HZ2 LYS A 534 14.474 -3.322 -4.751 1.00 2.10 H new ATOM 0 HZ3 LYS A 534 13.750 -2.214 -3.687 1.00 2.10 H new ATOM 479 N ASP A 535 8.398 1.122 -7.248 1.00 0.55 N ATOM 480 CA ASP A 535 7.809 2.345 -7.781 1.00 0.59 C ATOM 481 C ASP A 535 7.589 3.344 -6.642 1.00 0.51 C ATOM 482 O ASP A 535 7.899 4.531 -6.756 1.00 0.56 O ATOM 483 CB ASP A 535 6.477 2.011 -8.468 1.00 0.74 C ATOM 484 CG ASP A 535 5.569 3.214 -8.651 1.00 1.35 C ATOM 485 OD1 ASP A 535 5.697 3.908 -9.682 1.00 1.70 O ATOM 486 OD2 ASP A 535 4.748 3.493 -7.752 1.00 2.04 O ATOM 0 H ASP A 535 7.720 0.497 -6.812 1.00 0.55 H new ATOM 0 HA ASP A 535 8.481 2.792 -8.514 1.00 0.59 H new ATOM 0 HB2 ASP A 535 6.682 1.569 -9.443 1.00 0.74 H new ATOM 0 HB3 ASP A 535 5.953 1.257 -7.880 1.00 0.74 H new ATOM 491 N HIS A 536 7.056 2.831 -5.544 1.00 0.45 N ATOM 492 CA HIS A 536 6.737 3.636 -4.364 1.00 0.40 C ATOM 493 C HIS A 536 7.968 4.319 -3.722 1.00 0.29 C ATOM 494 O HIS A 536 7.832 5.393 -3.147 1.00 0.34 O ATOM 495 CB HIS A 536 6.006 2.764 -3.335 1.00 0.41 C ATOM 496 CG HIS A 536 5.729 3.466 -2.049 1.00 0.39 C ATOM 497 ND1 HIS A 536 4.572 4.177 -1.780 1.00 0.51 N ATOM 498 CD2 HIS A 536 6.527 3.618 -0.969 1.00 0.42 C ATOM 499 CE1 HIS A 536 4.717 4.734 -0.566 1.00 0.45 C ATOM 500 NE2 HIS A 536 5.878 4.419 -0.058 1.00 0.40 N ATOM 0 H HIS A 536 6.830 1.842 -5.441 1.00 0.45 H new ATOM 0 HA HIS A 536 6.092 4.448 -4.699 1.00 0.40 H new ATOM 0 HB2 HIS A 536 5.064 2.423 -3.764 1.00 0.41 H new ATOM 0 HB3 HIS A 536 6.604 1.876 -3.133 1.00 0.41 H new ATOM 0 HD1 HIS A 536 3.759 4.262 -2.391 1.00 0.51 H new ATOM 0 HD2 HIS A 536 7.508 3.184 -0.842 1.00 0.42 H new ATOM 0 HE1 HIS A 536 3.979 5.354 -0.080 1.00 0.45 H new ATOM 508 N GLN A 537 9.145 3.697 -3.797 1.00 0.23 N ATOM 509 CA GLN A 537 10.384 4.235 -3.200 1.00 0.26 C ATOM 510 C GLN A 537 10.582 5.712 -3.519 1.00 0.37 C ATOM 511 O GLN A 537 11.133 6.464 -2.714 1.00 0.47 O ATOM 512 CB GLN A 537 11.604 3.442 -3.688 1.00 0.36 C ATOM 513 CG GLN A 537 11.846 3.526 -5.186 1.00 0.45 C ATOM 514 CD GLN A 537 13.038 2.704 -5.643 1.00 0.65 C ATOM 515 OE1 GLN A 537 13.354 1.661 -5.065 1.00 1.19 O ATOM 516 NE2 GLN A 537 13.715 3.175 -6.678 1.00 1.30 N ATOM 0 H GLN A 537 9.274 2.804 -4.273 1.00 0.23 H new ATOM 0 HA GLN A 537 10.284 4.133 -2.119 1.00 0.26 H new ATOM 0 HB2 GLN A 537 12.490 3.805 -3.168 1.00 0.36 H new ATOM 0 HB3 GLN A 537 11.477 2.396 -3.410 1.00 0.36 H new ATOM 0 HG2 GLN A 537 10.954 3.185 -5.712 1.00 0.45 H new ATOM 0 HG3 GLN A 537 12.002 4.568 -5.465 1.00 0.45 H new ATOM 0 HE21 GLN A 537 13.421 4.042 -7.128 1.00 1.30 H new ATOM 0 HE22 GLN A 537 14.531 2.671 -7.025 1.00 1.30 H new ATOM 525 N HIS A 538 10.104 6.122 -4.683 1.00 0.40 N ATOM 526 CA HIS A 538 10.269 7.489 -5.153 1.00 0.54 C ATOM 527 C HIS A 538 9.388 8.462 -4.370 1.00 0.60 C ATOM 528 O HIS A 538 9.611 9.671 -4.409 1.00 0.72 O ATOM 529 CB HIS A 538 9.938 7.578 -6.649 1.00 0.59 C ATOM 530 CG HIS A 538 10.783 6.693 -7.523 1.00 0.55 C ATOM 531 ND1 HIS A 538 11.803 7.202 -8.290 1.00 0.72 N ATOM 532 CD2 HIS A 538 10.717 5.351 -7.712 1.00 0.49 C ATOM 533 CE1 HIS A 538 12.334 6.167 -8.923 1.00 0.71 C ATOM 534 NE2 HIS A 538 11.709 5.027 -8.604 1.00 0.59 N ATOM 0 H HIS A 538 9.592 5.519 -5.327 1.00 0.40 H new ATOM 0 HA HIS A 538 11.310 7.771 -4.993 1.00 0.54 H new ATOM 0 HB2 HIS A 538 8.890 7.317 -6.793 1.00 0.59 H new ATOM 0 HB3 HIS A 538 10.057 8.611 -6.975 1.00 0.59 H new ATOM 0 HD2 HIS A 538 10.019 4.669 -7.250 1.00 0.49 H new ATOM 0 HE1 HIS A 538 13.165 6.234 -9.609 1.00 0.71 H new ATOM 0 HE2 HIS A 538 11.928 4.095 -8.956 1.00 0.59 H new ATOM 542 N ILE A 539 8.388 7.943 -3.657 1.00 0.54 N ATOM 543 CA ILE A 539 7.443 8.808 -2.956 1.00 0.64 C ATOM 544 C ILE A 539 7.444 8.543 -1.453 1.00 0.62 C ATOM 545 O ILE A 539 6.697 9.179 -0.700 1.00 0.84 O ATOM 546 CB ILE A 539 6.000 8.662 -3.500 1.00 0.70 C ATOM 547 CG1 ILE A 539 5.409 7.293 -3.151 1.00 1.26 C ATOM 548 CG2 ILE A 539 5.982 8.869 -5.006 1.00 1.13 C ATOM 549 CD1 ILE A 539 3.965 7.130 -3.569 1.00 1.42 C ATOM 0 H ILE A 539 8.214 6.944 -3.551 1.00 0.54 H new ATOM 0 HA ILE A 539 7.780 9.829 -3.138 1.00 0.64 H new ATOM 0 HB ILE A 539 5.385 9.427 -3.026 1.00 0.70 H new ATOM 0 HG12 ILE A 539 6.006 6.517 -3.629 1.00 1.26 H new ATOM 0 HG13 ILE A 539 5.486 7.137 -2.075 1.00 1.26 H new ATOM 0 HG21 ILE A 539 4.962 8.764 -5.376 1.00 1.13 H new ATOM 0 HG22 ILE A 539 6.352 9.867 -5.241 1.00 1.13 H new ATOM 0 HG23 ILE A 539 6.619 8.125 -5.483 1.00 1.13 H new ATOM 0 HD11 ILE A 539 3.615 6.136 -3.289 1.00 1.42 H new ATOM 0 HD12 ILE A 539 3.355 7.883 -3.071 1.00 1.42 H new ATOM 0 HD13 ILE A 539 3.883 7.253 -4.649 1.00 1.42 H new ATOM 561 N CYS A 540 8.274 7.607 -1.010 1.00 0.42 N ATOM 562 CA CYS A 540 8.328 7.279 0.401 1.00 0.40 C ATOM 563 C CYS A 540 9.144 8.322 1.145 1.00 0.54 C ATOM 564 O CYS A 540 10.322 8.543 0.848 1.00 0.62 O ATOM 565 CB CYS A 540 8.932 5.894 0.630 1.00 0.31 C ATOM 566 SG CYS A 540 8.410 5.122 2.198 1.00 0.34 S ATOM 0 H CYS A 540 8.909 7.071 -1.601 1.00 0.42 H new ATOM 0 HA CYS A 540 7.307 7.271 0.782 1.00 0.40 H new ATOM 0 HB2 CYS A 540 8.651 5.243 -0.198 1.00 0.31 H new ATOM 0 HB3 CYS A 540 10.019 5.974 0.618 1.00 0.31 H new ATOM 571 N GLY A 541 8.501 8.976 2.092 1.00 0.69 N ATOM 572 CA GLY A 541 9.171 9.973 2.906 1.00 0.89 C ATOM 573 C GLY A 541 9.138 11.343 2.264 1.00 1.57 C ATOM 574 O GLY A 541 8.824 12.339 2.917 1.00 2.02 O ATOM 0 H GLY A 541 7.516 8.836 2.317 1.00 0.69 H new ATOM 0 HA2 GLY A 541 8.696 10.020 3.886 1.00 0.89 H new ATOM 0 HA3 GLY A 541 10.206 9.673 3.068 1.00 0.89 H new ATOM 578 N GLN A 542 9.451 11.382 0.975 1.00 2.26 N ATOM 579 CA GLN A 542 9.468 12.626 0.211 1.00 3.48 C ATOM 580 C GLN A 542 8.057 13.194 0.083 1.00 4.16 C ATOM 581 O GLN A 542 7.252 12.714 -0.722 1.00 4.68 O ATOM 582 CB GLN A 542 10.072 12.384 -1.177 1.00 4.15 C ATOM 583 CG GLN A 542 10.196 13.644 -2.022 1.00 5.05 C ATOM 584 CD GLN A 542 10.811 13.375 -3.382 1.00 5.83 C ATOM 585 OE1 GLN A 542 12.027 13.445 -3.554 1.00 6.33 O ATOM 586 NE2 GLN A 542 9.973 13.068 -4.359 1.00 6.20 N ATOM 0 H GLN A 542 9.700 10.556 0.430 1.00 2.26 H new ATOM 0 HA GLN A 542 10.085 13.352 0.741 1.00 3.48 H new ATOM 0 HB2 GLN A 542 11.060 11.938 -1.060 1.00 4.15 H new ATOM 0 HB3 GLN A 542 9.456 11.660 -1.710 1.00 4.15 H new ATOM 0 HG2 GLN A 542 9.209 14.087 -2.155 1.00 5.05 H new ATOM 0 HG3 GLN A 542 10.805 14.375 -1.490 1.00 5.05 H new ATOM 0 HE21 GLN A 542 8.971 13.020 -4.175 1.00 6.20 H new ATOM 0 HE22 GLN A 542 10.329 12.879 -5.296 1.00 6.20 H new ATOM 595 N SER A 543 7.759 14.201 0.887 1.00 4.49 N ATOM 596 CA SER A 543 6.438 14.804 0.897 1.00 5.43 C ATOM 597 C SER A 543 6.547 16.320 1.025 1.00 6.28 C ATOM 598 O SER A 543 7.364 16.828 1.794 1.00 6.92 O ATOM 599 CB SER A 543 5.621 14.235 2.059 1.00 5.60 C ATOM 600 OG SER A 543 5.701 12.815 2.092 1.00 5.36 O ATOM 0 H SER A 543 8.418 14.619 1.544 1.00 4.49 H new ATOM 0 HA SER A 543 5.936 14.572 -0.042 1.00 5.43 H new ATOM 0 HB2 SER A 543 5.987 14.645 3.000 1.00 5.60 H new ATOM 0 HB3 SER A 543 4.580 14.542 1.961 1.00 5.60 H new ATOM 0 HG SER A 543 6.588 12.545 2.409 1.00 5.36 H new ATOM 606 N ALA A 544 5.729 17.031 0.265 1.00 6.57 N ATOM 607 CA ALA A 544 5.708 18.482 0.308 1.00 7.59 C ATOM 608 C ALA A 544 4.326 19.001 -0.062 1.00 8.26 C ATOM 609 O ALA A 544 4.105 19.321 -1.247 1.00 8.83 O ATOM 610 CB ALA A 544 6.766 19.059 -0.623 1.00 7.78 C ATOM 611 OXT ALA A 544 3.455 19.060 0.829 1.00 8.43 O ATOM 0 H ALA A 544 5.066 16.621 -0.394 1.00 6.57 H new ATOM 0 HA ALA A 544 5.937 18.803 1.324 1.00 7.59 H new ATOM 0 HB1 ALA A 544 6.736 20.148 -0.578 1.00 7.78 H new ATOM 0 HB2 ALA A 544 7.752 18.710 -0.314 1.00 7.78 H new ATOM 0 HB3 ALA A 544 6.569 18.733 -1.644 1.00 7.78 H new TER 617 ALA A 544 HETATM 618 ZN ZN A 601 -1.199 -7.291 -1.146 1.00 0.28 ZN HETATM 619 ZN ZN A 602 6.265 4.380 1.893 1.00 0.32 ZN