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 Single : A 503 SER OG : rot -21:sc= 0.682 USER MOD Single : A 506 ASN :FLIP amide:sc= -0.624 F(o=-2.2!,f=-0.62) USER MOD Single : A 512 MET CE :methyl 162:sc= -0.0848 (180deg=-0.488) USER MOD Single : A 513 SER OG : rot 180:sc= 0 USER MOD Single : A 516 THR OG1 : rot 180:sc= 0.196 USER MOD Single : A 519 HIS : no HE2:sc= -2.33 X(o=-2.3,f=-2.7!) USER MOD Single : A 520 LYS NZ :NH3+ 152:sc= 1.15 (180deg=0.536) USER MOD Single : A 522 ASN :FLIP amide:sc= 0.764 F(o=-0.07,f=0.76) USER MOD Single : A 523 TYR OH : rot 180:sc= 0 USER MOD Single : A 525 SER OG : rot 72:sc= 0.717 USER MOD Single : A 526 THR OG1 : rot 180:sc= 0 USER MOD Single : A 529 GLN : amide:sc= -0.84 K(o=-0.84,f=-6.7!) USER MOD Single : A 531 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 534 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 537 GLN : amide:sc= -2.09 K(o=-2.1,f=-2.7!) USER MOD Single : A 538 HIS :FLIP no HD1:sc= -0.766 F(o=-1.3,f=-0.77) USER MOD Single : A 542 GLN : amide:sc= -0.127 K(o=-0.13,f=-0.97) USER MOD Single : A 543 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 503 -8.941 -2.732 -0.817 1.00 0.95 N ATOM 2 CA SER A 503 -8.391 -3.427 0.321 1.00 0.77 C ATOM 3 C SER A 503 -6.872 -3.348 0.258 1.00 0.65 C ATOM 4 O SER A 503 -6.265 -2.401 0.765 1.00 0.91 O ATOM 5 CB SER A 503 -8.880 -4.871 0.305 1.00 0.84 C ATOM 6 OG SER A 503 -9.084 -5.314 -1.030 1.00 1.32 O ATOM 0 HA SER A 503 -8.719 -2.968 1.254 1.00 0.77 H new ATOM 0 HB2 SER A 503 -8.151 -5.513 0.800 1.00 0.84 H new ATOM 0 HB3 SER A 503 -9.810 -4.952 0.867 1.00 0.84 H new ATOM 0 HG SER A 503 -9.197 -4.538 -1.618 1.00 1.32 H new ATOM 12 N CYS A 504 -6.270 -4.329 -0.383 1.00 0.45 N ATOM 13 CA CYS A 504 -4.879 -4.230 -0.769 1.00 0.34 C ATOM 14 C CYS A 504 -4.807 -3.562 -2.131 1.00 0.38 C ATOM 15 O CYS A 504 -5.697 -3.733 -2.964 1.00 0.47 O ATOM 16 CB CYS A 504 -4.197 -5.607 -0.832 1.00 0.25 C ATOM 17 SG CYS A 504 -2.445 -5.513 -1.351 1.00 0.27 S ATOM 0 H CYS A 504 -6.723 -5.204 -0.647 1.00 0.45 H new ATOM 0 HA CYS A 504 -4.352 -3.643 -0.017 1.00 0.34 H new ATOM 0 HB2 CYS A 504 -4.255 -6.080 0.148 1.00 0.25 H new ATOM 0 HB3 CYS A 504 -4.743 -6.245 -1.527 1.00 0.25 H new ATOM 22 N VAL A 505 -3.755 -2.798 -2.360 1.00 0.38 N ATOM 23 CA VAL A 505 -3.572 -2.143 -3.641 1.00 0.44 C ATOM 24 C VAL A 505 -2.868 -3.104 -4.615 1.00 0.50 C ATOM 25 O VAL A 505 -2.465 -2.726 -5.718 1.00 0.63 O ATOM 26 CB VAL A 505 -2.804 -0.792 -3.485 1.00 0.44 C ATOM 27 CG1 VAL A 505 -2.693 -0.043 -4.810 1.00 0.54 C ATOM 28 CG2 VAL A 505 -3.510 0.086 -2.465 1.00 0.45 C ATOM 0 H VAL A 505 -3.018 -2.616 -1.679 1.00 0.38 H new ATOM 0 HA VAL A 505 -4.548 -1.893 -4.056 1.00 0.44 H new ATOM 0 HB VAL A 505 -1.795 -1.025 -3.146 1.00 0.44 H new ATOM 0 HG11 VAL A 505 -2.152 0.891 -4.656 1.00 0.54 H new ATOM 0 HG12 VAL A 505 -2.156 -0.658 -5.532 1.00 0.54 H new ATOM 0 HG13 VAL A 505 -3.691 0.175 -5.190 1.00 0.54 H new ATOM 0 HG21 VAL A 505 -2.970 1.027 -2.360 1.00 0.45 H new ATOM 0 HG22 VAL A 505 -4.528 0.287 -2.800 1.00 0.45 H new ATOM 0 HG23 VAL A 505 -3.539 -0.425 -1.503 1.00 0.45 H new ATOM 38 N ASN A 506 -2.746 -4.372 -4.209 1.00 0.50 N ATOM 39 CA ASN A 506 -2.157 -5.393 -5.075 1.00 0.58 C ATOM 40 C ASN A 506 -2.855 -6.761 -4.946 1.00 0.57 C ATOM 41 O ASN A 506 -2.943 -7.498 -5.931 1.00 0.67 O ATOM 42 CB ASN A 506 -0.652 -5.531 -4.802 1.00 0.59 C ATOM 43 CG ASN A 506 0.036 -6.514 -5.737 1.00 0.74 C ATOM 44 OD1 ASN A 506 1.120 -7.111 -5.274 1.00 1.40 O flip ATOM 45 ND2 ASN A 506 -0.389 -6.722 -6.873 1.00 1.28 N flip ATOM 0 H ASN A 506 -3.045 -4.712 -3.295 1.00 0.50 H new ATOM 0 HA ASN A 506 -2.307 -5.057 -6.101 1.00 0.58 H new ATOM 0 HB2 ASN A 506 -0.180 -4.554 -4.901 1.00 0.59 H new ATOM 0 HB3 ASN A 506 -0.504 -5.854 -3.772 1.00 0.59 H new ATOM 0 HD21 ASN A 506 -1.229 -6.244 -7.199 1.00 1.28 H new ATOM 0 HD22 ASN A 506 0.099 -7.372 -7.489 1.00 1.28 H new ATOM 52 N CYS A 507 -3.390 -7.113 -3.770 1.00 0.50 N ATOM 53 CA CYS A 507 -3.966 -8.456 -3.607 1.00 0.56 C ATOM 54 C CYS A 507 -5.273 -8.474 -2.808 1.00 0.65 C ATOM 55 O CYS A 507 -6.337 -8.161 -3.344 1.00 0.81 O ATOM 56 CB CYS A 507 -2.972 -9.425 -2.966 1.00 0.60 C ATOM 57 SG CYS A 507 -1.300 -8.760 -2.774 1.00 0.54 S ATOM 0 H CYS A 507 -3.437 -6.514 -2.946 1.00 0.50 H new ATOM 0 HA CYS A 507 -4.197 -8.783 -4.621 1.00 0.56 H new ATOM 0 HB2 CYS A 507 -3.349 -9.717 -1.986 1.00 0.60 H new ATOM 0 HB3 CYS A 507 -2.923 -10.330 -3.572 1.00 0.60 H new ATOM 62 N GLY A 508 -5.176 -8.824 -1.523 1.00 0.66 N ATOM 63 CA GLY A 508 -6.353 -9.223 -0.771 1.00 0.84 C ATOM 64 C GLY A 508 -6.719 -8.305 0.374 1.00 0.72 C ATOM 65 O GLY A 508 -7.342 -7.281 0.159 1.00 1.20 O ATOM 0 H GLY A 508 -4.304 -8.837 -0.993 1.00 0.66 H new ATOM 0 HA2 GLY A 508 -7.200 -9.283 -1.455 1.00 0.84 H new ATOM 0 HA3 GLY A 508 -6.191 -10.226 -0.376 1.00 0.84 H new ATOM 69 N ARG A 509 -6.331 -8.720 1.586 1.00 0.81 N ATOM 70 CA ARG A 509 -6.684 -8.061 2.859 1.00 1.00 C ATOM 71 C ARG A 509 -6.737 -6.540 2.766 1.00 0.78 C ATOM 72 O ARG A 509 -6.000 -5.920 2.006 1.00 0.64 O ATOM 73 CB ARG A 509 -5.674 -8.438 3.959 1.00 1.37 C ATOM 74 CG ARG A 509 -5.830 -9.836 4.550 1.00 1.95 C ATOM 75 CD ARG A 509 -5.588 -10.929 3.524 1.00 2.44 C ATOM 76 NE ARG A 509 -4.342 -10.740 2.778 1.00 3.01 N ATOM 77 CZ ARG A 509 -3.703 -11.724 2.143 1.00 3.95 C ATOM 78 NH1 ARG A 509 -4.124 -12.978 2.253 1.00 4.43 N ATOM 79 NH2 ARG A 509 -2.638 -11.453 1.403 1.00 4.80 N ATOM 0 H ARG A 509 -5.747 -9.546 1.717 1.00 0.81 H new ATOM 0 HA ARG A 509 -7.685 -8.418 3.102 1.00 1.00 H new ATOM 0 HB2 ARG A 509 -4.668 -8.347 3.549 1.00 1.37 H new ATOM 0 HB3 ARG A 509 -5.756 -7.711 4.767 1.00 1.37 H new ATOM 0 HG2 ARG A 509 -5.131 -9.957 5.378 1.00 1.95 H new ATOM 0 HG3 ARG A 509 -6.834 -9.944 4.961 1.00 1.95 H new ATOM 0 HD2 ARG A 509 -5.562 -11.895 4.028 1.00 2.44 H new ATOM 0 HD3 ARG A 509 -6.424 -10.957 2.825 1.00 2.44 H new ATOM 0 HE ARG A 509 -3.940 -9.803 2.742 1.00 3.01 H new ATOM 0 HH11 ARG A 509 -4.940 -13.194 2.825 1.00 4.43 H new ATOM 0 HH12 ARG A 509 -3.631 -13.726 1.765 1.00 4.43 H new ATOM 0 HH21 ARG A 509 -2.307 -10.492 1.319 1.00 4.80 H new ATOM 0 HH22 ARG A 509 -2.149 -12.205 0.918 1.00 4.80 H new ATOM 93 N GLU A 510 -7.571 -5.960 3.619 1.00 0.87 N ATOM 94 CA GLU A 510 -7.847 -4.522 3.645 1.00 0.88 C ATOM 95 C GLU A 510 -6.644 -3.690 4.114 1.00 0.83 C ATOM 96 O GLU A 510 -6.816 -2.554 4.568 1.00 1.35 O ATOM 97 CB GLU A 510 -9.043 -4.264 4.558 1.00 1.08 C ATOM 98 CG GLU A 510 -8.834 -4.773 5.977 1.00 1.42 C ATOM 99 CD GLU A 510 -10.101 -4.751 6.800 1.00 2.04 C ATOM 100 OE1 GLU A 510 -10.399 -3.701 7.407 1.00 2.82 O ATOM 101 OE2 GLU A 510 -10.805 -5.780 6.848 1.00 2.18 O ATOM 0 H GLU A 510 -8.087 -6.482 4.327 1.00 0.87 H new ATOM 0 HA GLU A 510 -8.064 -4.209 2.624 1.00 0.88 H new ATOM 0 HB2 GLU A 510 -9.244 -3.193 4.589 1.00 1.08 H new ATOM 0 HB3 GLU A 510 -9.926 -4.742 4.134 1.00 1.08 H new ATOM 0 HG2 GLU A 510 -8.448 -5.792 5.939 1.00 1.42 H new ATOM 0 HG3 GLU A 510 -8.076 -4.163 6.469 1.00 1.42 H new ATOM 108 N ALA A 511 -5.449 -4.274 4.002 1.00 0.56 N ATOM 109 CA ALA A 511 -4.207 -3.676 4.493 1.00 0.49 C ATOM 110 C ALA A 511 -4.167 -3.670 6.016 1.00 0.47 C ATOM 111 O ALA A 511 -5.028 -3.089 6.677 1.00 0.69 O ATOM 112 CB ALA A 511 -4.015 -2.269 3.942 1.00 0.66 C ATOM 0 H ALA A 511 -5.316 -5.185 3.563 1.00 0.56 H new ATOM 0 HA ALA A 511 -3.382 -4.291 4.135 1.00 0.49 H new ATOM 0 HB1 ALA A 511 -3.084 -1.852 4.325 1.00 0.66 H new ATOM 0 HB2 ALA A 511 -3.975 -2.307 2.853 1.00 0.66 H new ATOM 0 HB3 ALA A 511 -4.849 -1.640 4.253 1.00 0.66 H new ATOM 118 N MET A 512 -3.158 -4.325 6.573 1.00 0.46 N ATOM 119 CA MET A 512 -3.030 -4.418 8.016 1.00 0.54 C ATOM 120 C MET A 512 -2.289 -3.197 8.520 1.00 0.47 C ATOM 121 O MET A 512 -2.810 -2.412 9.311 1.00 0.51 O ATOM 122 CB MET A 512 -2.291 -5.700 8.415 1.00 0.73 C ATOM 123 CG MET A 512 -3.011 -6.975 8.000 1.00 0.86 C ATOM 124 SD MET A 512 -2.133 -8.474 8.494 1.00 1.15 S ATOM 125 CE MET A 512 -2.229 -8.348 10.279 1.00 2.04 C ATOM 0 H MET A 512 -2.421 -4.797 6.049 1.00 0.46 H new ATOM 0 HA MET A 512 -4.022 -4.456 8.466 1.00 0.54 H new ATOM 0 HB2 MET A 512 -1.298 -5.691 7.966 1.00 0.73 H new ATOM 0 HB3 MET A 512 -2.152 -5.707 9.496 1.00 0.73 H new ATOM 0 HG2 MET A 512 -4.008 -6.983 8.441 1.00 0.86 H new ATOM 0 HG3 MET A 512 -3.141 -6.977 6.918 1.00 0.86 H new ATOM 0 HE1 MET A 512 -2.028 -9.323 10.724 1.00 2.04 H new ATOM 0 HE2 MET A 512 -1.491 -7.628 10.633 1.00 2.04 H new ATOM 0 HE3 MET A 512 -3.226 -8.016 10.567 1.00 2.04 H new ATOM 135 N SER A 513 -1.067 -3.041 8.052 1.00 0.42 N ATOM 136 CA SER A 513 -0.309 -1.843 8.319 1.00 0.37 C ATOM 137 C SER A 513 0.011 -1.111 7.030 1.00 0.29 C ATOM 138 O SER A 513 0.054 -1.704 5.951 1.00 0.34 O ATOM 139 CB SER A 513 0.975 -2.167 9.061 1.00 0.44 C ATOM 140 OG SER A 513 1.616 -3.311 8.512 1.00 0.99 O ATOM 0 H SER A 513 -0.579 -3.733 7.483 1.00 0.42 H new ATOM 0 HA SER A 513 -0.921 -1.197 8.948 1.00 0.37 H new ATOM 0 HB2 SER A 513 1.650 -1.312 9.014 1.00 0.44 H new ATOM 0 HB3 SER A 513 0.754 -2.342 10.114 1.00 0.44 H new ATOM 0 HG SER A 513 2.441 -3.494 9.009 1.00 0.99 H new ATOM 146 N GLU A 514 0.224 0.180 7.157 1.00 0.28 N ATOM 147 CA GLU A 514 0.619 1.002 6.035 1.00 0.25 C ATOM 148 C GLU A 514 2.139 1.054 5.949 1.00 0.26 C ATOM 149 O GLU A 514 2.822 0.905 6.963 1.00 0.33 O ATOM 150 CB GLU A 514 0.018 2.393 6.202 1.00 0.29 C ATOM 151 CG GLU A 514 -1.497 2.381 6.244 1.00 0.42 C ATOM 152 CD GLU A 514 -2.092 3.683 6.740 1.00 0.73 C ATOM 153 OE1 GLU A 514 -2.004 3.967 7.951 1.00 0.96 O ATOM 154 OE2 GLU A 514 -2.628 4.447 5.907 1.00 0.98 O ATOM 0 H GLU A 514 0.129 0.688 8.037 1.00 0.28 H new ATOM 0 HA GLU A 514 0.247 0.577 5.103 1.00 0.25 H new ATOM 0 HB2 GLU A 514 0.398 2.839 7.121 1.00 0.29 H new ATOM 0 HB3 GLU A 514 0.348 3.027 5.379 1.00 0.29 H new ATOM 0 HG2 GLU A 514 -1.880 2.172 5.245 1.00 0.42 H new ATOM 0 HG3 GLU A 514 -1.829 1.568 6.890 1.00 0.42 H new ATOM 161 N CYS A 515 2.638 1.262 4.729 1.00 0.26 N ATOM 162 CA CYS A 515 4.073 1.269 4.413 1.00 0.29 C ATOM 163 C CYS A 515 4.896 1.939 5.508 1.00 0.28 C ATOM 164 O CYS A 515 4.895 3.152 5.636 1.00 0.27 O ATOM 165 CB CYS A 515 4.249 2.000 3.079 1.00 0.32 C ATOM 166 SG CYS A 515 5.959 2.194 2.494 1.00 0.38 S ATOM 0 H CYS A 515 2.047 1.434 3.916 1.00 0.26 H new ATOM 0 HA CYS A 515 4.435 0.243 4.343 1.00 0.29 H new ATOM 0 HB2 CYS A 515 3.684 1.464 2.317 1.00 0.32 H new ATOM 0 HB3 CYS A 515 3.802 2.990 3.169 1.00 0.32 H new ATOM 171 N THR A 516 5.617 1.120 6.269 1.00 0.30 N ATOM 172 CA THR A 516 6.278 1.538 7.513 1.00 0.31 C ATOM 173 C THR A 516 7.077 2.842 7.402 1.00 0.39 C ATOM 174 O THR A 516 7.171 3.595 8.371 1.00 0.67 O ATOM 175 CB THR A 516 7.209 0.428 8.022 1.00 0.36 C ATOM 176 OG1 THR A 516 8.025 -0.047 6.941 1.00 0.53 O ATOM 177 CG2 THR A 516 6.410 -0.727 8.616 1.00 0.63 C ATOM 0 H THR A 516 5.763 0.137 6.042 1.00 0.30 H new ATOM 0 HA THR A 516 5.467 1.726 8.216 1.00 0.31 H new ATOM 0 HB THR A 516 7.843 0.841 8.807 1.00 0.36 H new ATOM 0 HG1 THR A 516 8.620 -0.754 7.267 1.00 0.53 H new ATOM 0 HG21 THR A 516 7.094 -1.499 8.969 1.00 0.63 H new ATOM 0 HG22 THR A 516 5.811 -0.364 9.451 1.00 0.63 H new ATOM 0 HG23 THR A 516 5.753 -1.145 7.853 1.00 0.63 H new ATOM 185 N GLY A 517 7.630 3.118 6.231 1.00 0.34 N ATOM 186 CA GLY A 517 8.455 4.302 6.066 1.00 0.39 C ATOM 187 C GLY A 517 7.650 5.586 5.932 1.00 0.36 C ATOM 188 O GLY A 517 8.221 6.678 5.918 1.00 0.40 O ATOM 0 H GLY A 517 7.524 2.547 5.393 1.00 0.34 H new ATOM 0 HA2 GLY A 517 9.126 4.390 6.921 1.00 0.39 H new ATOM 0 HA3 GLY A 517 9.080 4.180 5.181 1.00 0.39 H new ATOM 192 N CYS A 518 6.328 5.475 5.843 1.00 0.33 N ATOM 193 CA CYS A 518 5.494 6.647 5.609 1.00 0.33 C ATOM 194 C CYS A 518 4.046 6.411 6.059 1.00 0.28 C ATOM 195 O CYS A 518 3.459 7.223 6.772 1.00 0.31 O ATOM 196 CB CYS A 518 5.517 6.975 4.121 1.00 0.34 C ATOM 197 SG CYS A 518 4.740 5.690 3.091 1.00 0.31 S ATOM 0 H CYS A 518 5.817 4.596 5.928 1.00 0.33 H new ATOM 0 HA CYS A 518 5.892 7.477 6.193 1.00 0.33 H new ATOM 0 HB2 CYS A 518 5.004 7.923 3.956 1.00 0.34 H new ATOM 0 HB3 CYS A 518 6.550 7.112 3.802 1.00 0.34 H new ATOM 202 N HIS A 519 3.511 5.270 5.631 1.00 0.25 N ATOM 203 CA HIS A 519 2.111 4.879 5.804 1.00 0.23 C ATOM 204 C HIS A 519 1.225 5.719 4.880 1.00 0.25 C ATOM 205 O HIS A 519 0.092 6.058 5.213 1.00 0.30 O ATOM 206 CB HIS A 519 1.633 4.955 7.274 1.00 0.25 C ATOM 207 CG HIS A 519 2.466 4.169 8.249 1.00 0.24 C ATOM 208 ND1 HIS A 519 1.941 3.522 9.347 1.00 0.27 N ATOM 209 CD2 HIS A 519 3.790 3.948 8.295 1.00 0.27 C ATOM 210 CE1 HIS A 519 2.918 2.945 10.022 1.00 0.30 C ATOM 211 NE2 HIS A 519 4.054 3.191 9.407 1.00 0.31 N ATOM 0 H HIS A 519 4.059 4.566 5.136 1.00 0.25 H new ATOM 0 HA HIS A 519 2.027 3.828 5.527 1.00 0.23 H new ATOM 0 HB2 HIS A 519 1.624 6.000 7.585 1.00 0.25 H new ATOM 0 HB3 HIS A 519 0.604 4.598 7.326 1.00 0.25 H new ATOM 0 HD1 HIS A 519 0.953 3.493 9.599 1.00 0.27 H new ATOM 0 HD2 HIS A 519 4.518 4.304 7.582 1.00 0.27 H new ATOM 0 HE1 HIS A 519 2.803 2.368 10.928 1.00 0.30 H new ATOM 220 N LYS A 520 1.771 6.054 3.709 1.00 0.25 N ATOM 221 CA LYS A 520 1.033 6.799 2.686 1.00 0.28 C ATOM 222 C LYS A 520 0.472 5.874 1.608 1.00 0.28 C ATOM 223 O LYS A 520 -0.195 6.324 0.676 1.00 0.35 O ATOM 224 CB LYS A 520 1.924 7.868 2.050 1.00 0.32 C ATOM 225 CG LYS A 520 2.144 9.077 2.943 1.00 0.46 C ATOM 226 CD LYS A 520 3.068 10.096 2.296 1.00 0.72 C ATOM 227 CE LYS A 520 3.114 11.392 3.092 1.00 1.38 C ATOM 228 NZ LYS A 520 3.612 11.185 4.479 1.00 2.27 N ATOM 0 H LYS A 520 2.728 5.819 3.444 1.00 0.25 H new ATOM 0 HA LYS A 520 0.192 7.285 3.181 1.00 0.28 H new ATOM 0 HB2 LYS A 520 2.890 7.427 1.804 1.00 0.32 H new ATOM 0 HB3 LYS A 520 1.474 8.195 1.112 1.00 0.32 H new ATOM 0 HG2 LYS A 520 1.185 9.545 3.164 1.00 0.46 H new ATOM 0 HG3 LYS A 520 2.568 8.754 3.894 1.00 0.46 H new ATOM 0 HD2 LYS A 520 4.072 9.680 2.218 1.00 0.72 H new ATOM 0 HD3 LYS A 520 2.729 10.303 1.281 1.00 0.72 H new ATOM 0 HE2 LYS A 520 3.758 12.108 2.580 1.00 1.38 H new ATOM 0 HE3 LYS A 520 2.116 11.829 3.128 1.00 1.38 H new ATOM 0 HZ1 LYS A 520 4.069 12.056 4.817 1.00 2.27 H new ATOM 0 HZ2 LYS A 520 2.814 10.948 5.103 1.00 2.27 H new ATOM 0 HZ3 LYS A 520 4.302 10.407 4.488 1.00 2.27 H new ATOM 242 N VAL A 521 0.739 4.584 1.743 1.00 0.26 N ATOM 243 CA VAL A 521 0.169 3.560 0.873 1.00 0.28 C ATOM 244 C VAL A 521 -0.205 2.379 1.749 1.00 0.23 C ATOM 245 O VAL A 521 0.231 2.309 2.902 1.00 0.23 O ATOM 246 CB VAL A 521 1.138 3.103 -0.248 1.00 0.32 C ATOM 247 CG1 VAL A 521 1.409 4.234 -1.233 1.00 0.41 C ATOM 248 CG2 VAL A 521 2.440 2.587 0.339 1.00 0.31 C ATOM 0 H VAL A 521 1.360 4.213 2.462 1.00 0.26 H new ATOM 0 HA VAL A 521 -0.699 3.979 0.364 1.00 0.28 H new ATOM 0 HB VAL A 521 0.658 2.288 -0.790 1.00 0.32 H new ATOM 0 HG11 VAL A 521 2.091 3.886 -2.008 1.00 0.41 H new ATOM 0 HG12 VAL A 521 0.472 4.551 -1.690 1.00 0.41 H new ATOM 0 HG13 VAL A 521 1.858 5.076 -0.706 1.00 0.41 H new ATOM 0 HG21 VAL A 521 3.103 2.272 -0.467 1.00 0.31 H new ATOM 0 HG22 VAL A 521 2.919 3.379 0.915 1.00 0.31 H new ATOM 0 HG23 VAL A 521 2.234 1.738 0.991 1.00 0.31 H new ATOM 258 N ASN A 522 -1.000 1.463 1.231 1.00 0.26 N ATOM 259 CA ASN A 522 -1.482 0.365 2.048 1.00 0.25 C ATOM 260 C ASN A 522 -1.756 -0.881 1.227 1.00 0.25 C ATOM 261 O ASN A 522 -2.556 -0.881 0.297 1.00 0.30 O ATOM 262 CB ASN A 522 -2.722 0.780 2.859 1.00 0.32 C ATOM 263 CG ASN A 522 -3.769 1.561 2.070 1.00 0.45 C ATOM 264 OD1 ASN A 522 -4.504 2.417 2.765 1.00 0.88 O flip ATOM 265 ND2 ASN A 522 -3.926 1.399 0.860 1.00 1.19 N flip ATOM 0 H ASN A 522 -1.322 1.455 0.263 1.00 0.26 H new ATOM 0 HA ASN A 522 -0.686 0.116 2.750 1.00 0.25 H new ATOM 0 HB2 ASN A 522 -3.189 -0.116 3.267 1.00 0.32 H new ATOM 0 HB3 ASN A 522 -2.399 1.385 3.706 1.00 0.32 H new ATOM 0 HD21 ASN A 522 -3.343 0.732 0.355 1.00 1.19 H new ATOM 0 HD22 ASN A 522 -4.639 1.932 0.362 1.00 1.19 H new ATOM 272 N TYR A 523 -1.050 -1.940 1.570 1.00 0.28 N ATOM 273 CA TYR A 523 -1.224 -3.224 0.925 1.00 0.25 C ATOM 274 C TYR A 523 -1.559 -4.270 1.979 1.00 0.25 C ATOM 275 O TYR A 523 -1.250 -4.072 3.158 1.00 0.40 O ATOM 276 CB TYR A 523 0.043 -3.618 0.154 1.00 0.36 C ATOM 277 CG TYR A 523 0.368 -2.725 -1.033 1.00 0.47 C ATOM 278 CD1 TYR A 523 0.709 -1.392 -0.845 1.00 0.61 C ATOM 279 CD2 TYR A 523 0.316 -3.206 -2.336 1.00 0.55 C ATOM 280 CE1 TYR A 523 0.990 -0.567 -1.919 1.00 0.73 C ATOM 281 CE2 TYR A 523 0.599 -2.389 -3.413 1.00 0.68 C ATOM 282 CZ TYR A 523 0.996 -1.109 -3.212 1.00 0.75 C ATOM 283 OH TYR A 523 1.212 -0.254 -4.274 1.00 0.89 O ATOM 0 H TYR A 523 -0.341 -1.934 2.303 1.00 0.28 H new ATOM 0 HA TYR A 523 -2.043 -3.160 0.208 1.00 0.25 H new ATOM 0 HB2 TYR A 523 0.889 -3.607 0.842 1.00 0.36 H new ATOM 0 HB3 TYR A 523 -0.067 -4.643 -0.199 1.00 0.36 H new ATOM 0 HD1 TYR A 523 0.756 -0.993 0.157 1.00 0.61 H new ATOM 0 HD2 TYR A 523 0.049 -4.238 -2.510 1.00 0.55 H new ATOM 0 HE1 TYR A 523 1.202 0.481 -1.764 1.00 0.73 H new ATOM 0 HE2 TYR A 523 0.504 -2.771 -4.419 1.00 0.68 H new ATOM 0 HH TYR A 523 1.192 -0.762 -5.112 1.00 0.89 H new ATOM 293 N CYS A 524 -2.212 -5.357 1.574 1.00 0.15 N ATOM 294 CA CYS A 524 -2.685 -6.364 2.518 1.00 0.18 C ATOM 295 C CYS A 524 -1.564 -6.820 3.449 1.00 0.23 C ATOM 296 O CYS A 524 -1.723 -6.850 4.673 1.00 0.36 O ATOM 297 CB CYS A 524 -3.296 -7.566 1.784 1.00 0.26 C ATOM 298 SG CYS A 524 -2.140 -8.601 0.835 1.00 0.32 S ATOM 0 H CYS A 524 -2.425 -5.562 0.598 1.00 0.15 H new ATOM 0 HA CYS A 524 -3.463 -5.903 3.126 1.00 0.18 H new ATOM 0 HB2 CYS A 524 -3.797 -8.197 2.518 1.00 0.26 H new ATOM 0 HB3 CYS A 524 -4.064 -7.198 1.103 1.00 0.26 H new ATOM 303 N SER A 525 -0.432 -7.151 2.852 1.00 0.20 N ATOM 304 CA SER A 525 0.707 -7.647 3.596 1.00 0.25 C ATOM 305 C SER A 525 1.964 -6.830 3.294 1.00 0.25 C ATOM 306 O SER A 525 1.917 -5.860 2.533 1.00 0.25 O ATOM 307 CB SER A 525 0.929 -9.119 3.275 1.00 0.32 C ATOM 308 OG SER A 525 -0.297 -9.826 3.313 1.00 1.18 O ATOM 0 H SER A 525 -0.279 -7.083 1.846 1.00 0.20 H new ATOM 0 HA SER A 525 0.498 -7.543 4.661 1.00 0.25 H new ATOM 0 HB2 SER A 525 1.382 -9.218 2.288 1.00 0.32 H new ATOM 0 HB3 SER A 525 1.627 -9.552 3.991 1.00 0.32 H new ATOM 0 HG SER A 525 -0.840 -9.582 2.534 1.00 1.18 H new ATOM 314 N THR A 526 3.079 -7.220 3.889 1.00 0.29 N ATOM 315 CA THR A 526 4.340 -6.532 3.668 1.00 0.32 C ATOM 316 C THR A 526 4.878 -6.779 2.257 1.00 0.28 C ATOM 317 O THR A 526 5.381 -5.855 1.611 1.00 0.29 O ATOM 318 CB THR A 526 5.388 -6.984 4.703 1.00 0.40 C ATOM 319 OG1 THR A 526 4.827 -6.891 6.019 1.00 0.46 O ATOM 320 CG2 THR A 526 6.644 -6.127 4.621 1.00 0.45 C ATOM 0 H THR A 526 3.137 -8.011 4.530 1.00 0.29 H new ATOM 0 HA THR A 526 4.151 -5.464 3.781 1.00 0.32 H new ATOM 0 HB THR A 526 5.664 -8.016 4.487 1.00 0.40 H new ATOM 0 HG1 THR A 526 5.491 -7.180 6.679 1.00 0.46 H new ATOM 0 HG21 THR A 526 7.366 -6.468 5.363 1.00 0.45 H new ATOM 0 HG22 THR A 526 7.078 -6.213 3.625 1.00 0.45 H new ATOM 0 HG23 THR A 526 6.387 -5.086 4.817 1.00 0.45 H new ATOM 328 N PHE A 527 4.740 -8.014 1.769 1.00 0.28 N ATOM 329 CA PHE A 527 5.394 -8.417 0.524 1.00 0.28 C ATOM 330 C PHE A 527 4.990 -7.547 -0.663 1.00 0.27 C ATOM 331 O PHE A 527 5.852 -7.045 -1.376 1.00 0.28 O ATOM 332 CB PHE A 527 5.177 -9.911 0.212 1.00 0.33 C ATOM 333 CG PHE A 527 3.744 -10.393 0.223 1.00 0.34 C ATOM 334 CD1 PHE A 527 2.924 -10.173 -0.873 1.00 0.40 C ATOM 335 CD2 PHE A 527 3.212 -11.038 1.332 1.00 0.37 C ATOM 336 CE1 PHE A 527 1.606 -10.593 -0.866 1.00 0.44 C ATOM 337 CE2 PHE A 527 1.892 -11.459 1.345 1.00 0.42 C ATOM 338 CZ PHE A 527 1.119 -11.324 0.248 1.00 0.44 C ATOM 0 H PHE A 527 4.186 -8.746 2.213 1.00 0.28 H new ATOM 0 HA PHE A 527 6.461 -8.262 0.686 1.00 0.28 H new ATOM 0 HB2 PHE A 527 5.602 -10.121 -0.769 1.00 0.33 H new ATOM 0 HB3 PHE A 527 5.742 -10.498 0.936 1.00 0.33 H new ATOM 0 HD1 PHE A 527 3.319 -9.668 -1.742 1.00 0.40 H new ATOM 0 HD2 PHE A 527 3.836 -11.214 2.196 1.00 0.37 H new ATOM 0 HE1 PHE A 527 0.956 -10.367 -1.698 1.00 0.44 H new ATOM 0 HE2 PHE A 527 1.479 -11.899 2.241 1.00 0.42 H new ATOM 0 HZ PHE A 527 0.136 -11.770 0.218 1.00 0.44 H new ATOM 348 N CYS A 528 3.699 -7.332 -0.858 1.00 0.30 N ATOM 349 CA CYS A 528 3.226 -6.596 -1.999 1.00 0.40 C ATOM 350 C CYS A 528 3.577 -5.121 -1.886 1.00 0.37 C ATOM 351 O CYS A 528 3.898 -4.464 -2.872 1.00 0.40 O ATOM 352 CB CYS A 528 1.731 -6.784 -2.084 1.00 0.55 C ATOM 353 SG CYS A 528 0.900 -6.952 -0.477 1.00 0.39 S ATOM 0 H CYS A 528 2.964 -7.662 -0.233 1.00 0.30 H new ATOM 0 HA CYS A 528 3.706 -6.968 -2.904 1.00 0.40 H new ATOM 0 HB2 CYS A 528 1.300 -5.935 -2.614 1.00 0.55 H new ATOM 0 HB3 CYS A 528 1.523 -7.672 -2.681 1.00 0.55 H new ATOM 358 N GLN A 529 3.543 -4.625 -0.664 1.00 0.36 N ATOM 359 CA GLN A 529 3.804 -3.228 -0.396 1.00 0.41 C ATOM 360 C GLN A 529 5.263 -2.923 -0.688 1.00 0.38 C ATOM 361 O GLN A 529 5.610 -1.847 -1.167 1.00 0.45 O ATOM 362 CB GLN A 529 3.459 -2.926 1.063 1.00 0.51 C ATOM 363 CG GLN A 529 3.307 -1.448 1.373 1.00 0.97 C ATOM 364 CD GLN A 529 2.337 -1.196 2.513 1.00 1.52 C ATOM 365 OE1 GLN A 529 1.669 -0.168 2.554 1.00 1.79 O ATOM 366 NE2 GLN A 529 2.244 -2.139 3.437 1.00 2.38 N ATOM 0 H GLN A 529 3.334 -5.179 0.167 1.00 0.36 H new ATOM 0 HA GLN A 529 3.188 -2.597 -1.037 1.00 0.41 H new ATOM 0 HB2 GLN A 529 2.531 -3.437 1.318 1.00 0.51 H new ATOM 0 HB3 GLN A 529 4.238 -3.342 1.702 1.00 0.51 H new ATOM 0 HG2 GLN A 529 4.281 -1.030 1.628 1.00 0.97 H new ATOM 0 HG3 GLN A 529 2.960 -0.926 0.481 1.00 0.97 H new ATOM 0 HE21 GLN A 529 2.817 -2.980 3.367 1.00 2.38 H new ATOM 0 HE22 GLN A 529 1.599 -2.025 4.219 1.00 2.38 H new ATOM 375 N ARG A 530 6.116 -3.880 -0.358 1.00 0.34 N ATOM 376 CA ARG A 530 7.538 -3.775 -0.641 1.00 0.36 C ATOM 377 C ARG A 530 7.878 -4.084 -2.100 1.00 0.34 C ATOM 378 O ARG A 530 8.799 -3.500 -2.654 1.00 0.41 O ATOM 379 CB ARG A 530 8.350 -4.644 0.317 1.00 0.46 C ATOM 380 CG ARG A 530 8.407 -4.048 1.713 1.00 1.12 C ATOM 381 CD ARG A 530 8.927 -2.619 1.661 1.00 1.73 C ATOM 382 NE ARG A 530 8.582 -1.845 2.851 1.00 2.33 N ATOM 383 CZ ARG A 530 7.832 -0.741 2.826 1.00 3.15 C ATOM 384 NH1 ARG A 530 7.259 -0.344 1.697 1.00 3.56 N ATOM 385 NH2 ARG A 530 7.638 -0.036 3.930 1.00 3.94 N ATOM 0 H ARG A 530 5.845 -4.745 0.110 1.00 0.34 H new ATOM 0 HA ARG A 530 7.815 -2.733 -0.478 1.00 0.36 H new ATOM 0 HB2 ARG A 530 7.910 -5.640 0.365 1.00 0.46 H new ATOM 0 HB3 ARG A 530 9.363 -4.761 -0.069 1.00 0.46 H new ATOM 0 HG2 ARG A 530 7.414 -4.064 2.162 1.00 1.12 H new ATOM 0 HG3 ARG A 530 9.054 -4.654 2.347 1.00 1.12 H new ATOM 0 HD2 ARG A 530 10.011 -2.636 1.546 1.00 1.73 H new ATOM 0 HD3 ARG A 530 8.521 -2.122 0.780 1.00 1.73 H new ATOM 0 HE ARG A 530 8.934 -2.167 3.753 1.00 2.33 H new ATOM 0 HH11 ARG A 530 7.390 -0.883 0.841 1.00 3.56 H new ATOM 0 HH12 ARG A 530 6.687 0.501 1.685 1.00 3.56 H new ATOM 0 HH21 ARG A 530 8.063 -0.335 4.808 1.00 3.94 H new ATOM 0 HH22 ARG A 530 7.064 0.806 3.903 1.00 3.94 H new ATOM 399 N LYS A 531 7.154 -5.003 -2.722 1.00 0.32 N ATOM 400 CA LYS A 531 7.437 -5.379 -4.109 1.00 0.38 C ATOM 401 C LYS A 531 7.037 -4.273 -5.078 1.00 0.40 C ATOM 402 O LYS A 531 7.793 -3.920 -5.978 1.00 0.47 O ATOM 403 CB LYS A 531 6.709 -6.673 -4.480 1.00 0.47 C ATOM 404 CG LYS A 531 7.328 -7.927 -3.880 1.00 0.83 C ATOM 405 CD LYS A 531 8.698 -8.216 -4.474 1.00 1.48 C ATOM 406 CE LYS A 531 9.230 -9.566 -4.023 1.00 2.17 C ATOM 407 NZ LYS A 531 9.583 -9.579 -2.579 1.00 3.15 N ATOM 0 H LYS A 531 6.372 -5.501 -2.297 1.00 0.32 H new ATOM 0 HA LYS A 531 8.513 -5.537 -4.188 1.00 0.38 H new ATOM 0 HB2 LYS A 531 5.672 -6.600 -4.153 1.00 0.47 H new ATOM 0 HB3 LYS A 531 6.695 -6.771 -5.565 1.00 0.47 H new ATOM 0 HG2 LYS A 531 7.417 -7.808 -2.800 1.00 0.83 H new ATOM 0 HG3 LYS A 531 6.669 -8.778 -4.054 1.00 0.83 H new ATOM 0 HD2 LYS A 531 8.635 -8.194 -5.562 1.00 1.48 H new ATOM 0 HD3 LYS A 531 9.396 -7.432 -4.179 1.00 1.48 H new ATOM 0 HE2 LYS A 531 8.481 -10.333 -4.219 1.00 2.17 H new ATOM 0 HE3 LYS A 531 10.110 -9.823 -4.612 1.00 2.17 H new ATOM 0 HZ1 LYS A 531 9.941 -10.520 -2.318 1.00 3.15 H new ATOM 0 HZ2 LYS A 531 10.317 -8.866 -2.395 1.00 3.15 H new ATOM 0 HZ3 LYS A 531 8.738 -9.361 -2.013 1.00 3.15 H new ATOM 421 N ASP A 532 5.853 -3.725 -4.875 1.00 0.39 N ATOM 422 CA ASP A 532 5.293 -2.725 -5.780 1.00 0.49 C ATOM 423 C ASP A 532 5.830 -1.329 -5.497 1.00 0.47 C ATOM 424 O ASP A 532 5.615 -0.395 -6.274 1.00 0.57 O ATOM 425 CB ASP A 532 3.777 -2.730 -5.651 1.00 0.70 C ATOM 426 CG ASP A 532 3.135 -3.865 -6.424 1.00 1.50 C ATOM 427 OD1 ASP A 532 3.064 -4.991 -5.895 1.00 2.61 O ATOM 428 OD2 ASP A 532 2.719 -3.640 -7.585 1.00 1.30 O ATOM 0 H ASP A 532 5.251 -3.955 -4.084 1.00 0.39 H new ATOM 0 HA ASP A 532 5.590 -2.986 -6.796 1.00 0.49 H new ATOM 0 HB2 ASP A 532 3.505 -2.811 -4.599 1.00 0.70 H new ATOM 0 HB3 ASP A 532 3.381 -1.780 -6.010 1.00 0.70 H new ATOM 433 N TRP A 533 6.551 -1.188 -4.399 1.00 0.41 N ATOM 434 CA TRP A 533 7.059 0.110 -3.973 1.00 0.50 C ATOM 435 C TRP A 533 8.237 0.570 -4.840 1.00 0.50 C ATOM 436 O TRP A 533 8.847 1.591 -4.562 1.00 0.52 O ATOM 437 CB TRP A 533 7.424 0.057 -2.475 1.00 0.55 C ATOM 438 CG TRP A 533 8.887 -0.054 -2.185 1.00 0.53 C ATOM 439 CD1 TRP A 533 9.784 -0.884 -2.784 1.00 0.60 C ATOM 440 CD2 TRP A 533 9.611 0.690 -1.209 1.00 0.48 C ATOM 441 NE1 TRP A 533 11.040 -0.661 -2.277 1.00 0.62 N ATOM 442 CE2 TRP A 533 10.955 0.297 -1.302 1.00 0.56 C ATOM 443 CE3 TRP A 533 9.257 1.662 -0.275 1.00 0.42 C ATOM 444 CZ2 TRP A 533 11.940 0.852 -0.500 1.00 0.60 C ATOM 445 CZ3 TRP A 533 10.236 2.207 0.527 1.00 0.45 C ATOM 446 CH2 TRP A 533 11.568 1.802 0.405 1.00 0.55 C ATOM 0 H TRP A 533 6.801 -1.960 -3.781 1.00 0.41 H new ATOM 0 HA TRP A 533 6.276 0.856 -4.108 1.00 0.50 H new ATOM 0 HB2 TRP A 533 7.040 0.955 -1.991 1.00 0.55 H new ATOM 0 HB3 TRP A 533 6.913 -0.793 -2.022 1.00 0.55 H new ATOM 0 HD1 TRP A 533 9.543 -1.611 -3.546 1.00 0.60 H new ATOM 0 HE1 TRP A 533 11.894 -1.131 -2.577 1.00 0.62 H new ATOM 0 HE3 TRP A 533 8.230 1.983 -0.181 1.00 0.42 H new ATOM 0 HZ2 TRP A 533 12.971 0.542 -0.589 1.00 0.60 H new ATOM 0 HZ3 TRP A 533 9.971 2.956 1.259 1.00 0.45 H new ATOM 0 HH2 TRP A 533 12.318 2.250 1.040 1.00 0.55 H new ATOM 457 N LYS A 534 8.562 -0.193 -5.880 1.00 0.50 N ATOM 458 CA LYS A 534 9.682 0.139 -6.768 1.00 0.52 C ATOM 459 C LYS A 534 9.581 1.579 -7.287 1.00 0.53 C ATOM 460 O LYS A 534 10.590 2.218 -7.570 1.00 0.59 O ATOM 461 CB LYS A 534 9.728 -0.828 -7.956 1.00 0.67 C ATOM 462 CG LYS A 534 9.819 -2.303 -7.574 1.00 0.81 C ATOM 463 CD LYS A 534 11.233 -2.728 -7.191 1.00 1.06 C ATOM 464 CE LYS A 534 11.687 -2.146 -5.860 1.00 1.63 C ATOM 465 NZ LYS A 534 13.016 -2.673 -5.448 1.00 2.10 N ATOM 0 H LYS A 534 8.067 -1.048 -6.132 1.00 0.50 H new ATOM 0 HA LYS A 534 10.598 0.046 -6.185 1.00 0.52 H new ATOM 0 HB2 LYS A 534 8.836 -0.678 -8.564 1.00 0.67 H new ATOM 0 HB3 LYS A 534 10.585 -0.575 -8.580 1.00 0.67 H new ATOM 0 HG2 LYS A 534 9.147 -2.500 -6.739 1.00 0.81 H new ATOM 0 HG3 LYS A 534 9.475 -2.912 -8.410 1.00 0.81 H new ATOM 0 HD2 LYS A 534 11.279 -3.816 -7.140 1.00 1.06 H new ATOM 0 HD3 LYS A 534 11.925 -2.416 -7.973 1.00 1.06 H new ATOM 0 HE2 LYS A 534 11.735 -1.060 -5.936 1.00 1.63 H new ATOM 0 HE3 LYS A 534 10.950 -2.379 -5.092 1.00 1.63 H new ATOM 0 HZ1 LYS A 534 13.289 -2.252 -4.537 1.00 2.10 H new ATOM 0 HZ2 LYS A 534 12.964 -3.707 -5.350 1.00 2.10 H new ATOM 0 HZ3 LYS A 534 13.725 -2.429 -6.169 1.00 2.10 H new ATOM 479 N ASP A 535 8.357 2.083 -7.412 1.00 0.55 N ATOM 480 CA ASP A 535 8.132 3.476 -7.799 1.00 0.59 C ATOM 481 C ASP A 535 7.978 4.356 -6.557 1.00 0.51 C ATOM 482 O ASP A 535 8.221 5.564 -6.585 1.00 0.56 O ATOM 483 CB ASP A 535 6.881 3.589 -8.679 1.00 0.74 C ATOM 484 CG ASP A 535 6.526 5.026 -9.023 1.00 1.35 C ATOM 485 OD1 ASP A 535 7.116 5.581 -9.977 1.00 1.70 O ATOM 486 OD2 ASP A 535 5.648 5.605 -8.346 1.00 2.04 O ATOM 0 H ASP A 535 7.503 1.549 -7.251 1.00 0.55 H new ATOM 0 HA ASP A 535 8.996 3.819 -8.368 1.00 0.59 H new ATOM 0 HB2 ASP A 535 7.040 3.029 -9.601 1.00 0.74 H new ATOM 0 HB3 ASP A 535 6.039 3.125 -8.165 1.00 0.74 H new ATOM 491 N HIS A 536 7.606 3.727 -5.458 1.00 0.45 N ATOM 492 CA HIS A 536 7.281 4.429 -4.227 1.00 0.40 C ATOM 493 C HIS A 536 8.529 4.687 -3.356 1.00 0.29 C ATOM 494 O HIS A 536 8.557 5.623 -2.564 1.00 0.34 O ATOM 495 CB HIS A 536 6.223 3.629 -3.450 1.00 0.41 C ATOM 496 CG HIS A 536 5.970 4.175 -2.089 1.00 0.39 C ATOM 497 ND1 HIS A 536 5.020 5.142 -1.802 1.00 0.51 N ATOM 498 CD2 HIS A 536 6.632 3.936 -0.935 1.00 0.42 C ATOM 499 CE1 HIS A 536 5.157 5.468 -0.509 1.00 0.45 C ATOM 500 NE2 HIS A 536 6.120 4.757 0.035 1.00 0.40 N ATOM 0 H HIS A 536 7.520 2.713 -5.392 1.00 0.45 H new ATOM 0 HA HIS A 536 6.879 5.408 -4.488 1.00 0.40 H new ATOM 0 HB2 HIS A 536 5.290 3.626 -4.014 1.00 0.41 H new ATOM 0 HB3 HIS A 536 6.548 2.592 -3.366 1.00 0.41 H new ATOM 0 HD1 HIS A 536 4.341 5.534 -2.455 1.00 0.51 H new ATOM 0 HD2 HIS A 536 7.429 3.220 -0.800 1.00 0.42 H new ATOM 0 HE1 HIS A 536 4.564 6.206 0.010 1.00 0.45 H new ATOM 508 N GLN A 537 9.553 3.854 -3.503 1.00 0.23 N ATOM 509 CA GLN A 537 10.810 4.009 -2.753 1.00 0.26 C ATOM 510 C GLN A 537 11.387 5.405 -2.950 1.00 0.37 C ATOM 511 O GLN A 537 12.145 5.909 -2.126 1.00 0.47 O ATOM 512 CB GLN A 537 11.833 2.948 -3.172 1.00 0.36 C ATOM 513 CG GLN A 537 11.986 2.785 -4.672 1.00 0.45 C ATOM 514 CD GLN A 537 12.905 1.637 -5.039 1.00 0.65 C ATOM 515 OE1 GLN A 537 12.724 0.988 -6.066 1.00 1.19 O ATOM 516 NE2 GLN A 537 13.899 1.378 -4.205 1.00 1.30 N ATOM 0 H GLN A 537 9.544 3.056 -4.138 1.00 0.23 H new ATOM 0 HA GLN A 537 10.587 3.871 -1.695 1.00 0.26 H new ATOM 0 HB2 GLN A 537 12.802 3.207 -2.746 1.00 0.36 H new ATOM 0 HB3 GLN A 537 11.542 1.990 -2.742 1.00 0.36 H new ATOM 0 HG2 GLN A 537 11.006 2.619 -5.118 1.00 0.45 H new ATOM 0 HG3 GLN A 537 12.377 3.710 -5.097 1.00 0.45 H new ATOM 0 HE21 GLN A 537 14.017 1.940 -3.362 1.00 1.30 H new ATOM 0 HE22 GLN A 537 14.548 0.617 -4.405 1.00 1.30 H new ATOM 525 N HIS A 538 10.992 6.017 -4.051 1.00 0.40 N ATOM 526 CA HIS A 538 11.446 7.342 -4.429 1.00 0.54 C ATOM 527 C HIS A 538 10.748 8.430 -3.608 1.00 0.60 C ATOM 528 O HIS A 538 11.205 9.572 -3.578 1.00 0.72 O ATOM 529 CB HIS A 538 11.160 7.568 -5.914 1.00 0.59 C ATOM 530 CG HIS A 538 11.698 6.496 -6.812 1.00 0.55 C ATOM 531 ND1 HIS A 538 11.262 5.221 -6.999 1.00 0.72 N flip ATOM 532 CD2 HIS A 538 12.788 6.719 -7.618 1.00 0.49 C flip ATOM 533 CE1 HIS A 538 12.095 4.656 -7.927 1.00 0.71 C flip ATOM 534 NE2 HIS A 538 12.995 5.587 -8.269 1.00 0.59 N flip ATOM 0 H HIS A 538 10.339 5.603 -4.716 1.00 0.40 H new ATOM 0 HA HIS A 538 12.517 7.404 -4.234 1.00 0.54 H new ATOM 0 HB2 HIS A 538 10.082 7.640 -6.058 1.00 0.59 H new ATOM 0 HB3 HIS A 538 11.587 8.525 -6.213 1.00 0.59 H new ATOM 0 HD2 HIS A 538 13.359 7.632 -7.703 1.00 0.49 H new ATOM 0 HE1 HIS A 538 12.037 3.648 -8.311 1.00 0.71 H new ATOM 0 HE2 HIS A 538 13.744 5.441 -8.945 1.00 0.59 H new ATOM 542 N ILE A 539 9.639 8.080 -2.954 1.00 0.54 N ATOM 543 CA ILE A 539 8.830 9.068 -2.251 1.00 0.64 C ATOM 544 C ILE A 539 8.711 8.718 -0.768 1.00 0.62 C ATOM 545 O ILE A 539 8.252 9.523 0.045 1.00 0.84 O ATOM 546 CB ILE A 539 7.424 9.224 -2.904 1.00 0.70 C ATOM 547 CG1 ILE A 539 6.569 10.250 -2.153 1.00 1.26 C ATOM 548 CG2 ILE A 539 6.697 7.891 -2.970 1.00 1.13 C ATOM 549 CD1 ILE A 539 5.289 10.622 -2.871 1.00 1.42 C ATOM 0 H ILE A 539 9.285 7.125 -2.898 1.00 0.54 H new ATOM 0 HA ILE A 539 9.337 10.029 -2.333 1.00 0.64 H new ATOM 0 HB ILE A 539 7.581 9.585 -3.920 1.00 0.70 H new ATOM 0 HG12 ILE A 539 6.320 9.851 -1.170 1.00 1.26 H new ATOM 0 HG13 ILE A 539 7.159 11.152 -1.991 1.00 1.26 H new ATOM 0 HG21 ILE A 539 5.719 8.032 -3.430 1.00 1.13 H new ATOM 0 HG22 ILE A 539 7.280 7.188 -3.565 1.00 1.13 H new ATOM 0 HG23 ILE A 539 6.570 7.496 -1.962 1.00 1.13 H new ATOM 0 HD11 ILE A 539 4.738 11.352 -2.278 1.00 1.42 H new ATOM 0 HD12 ILE A 539 5.529 11.051 -3.844 1.00 1.42 H new ATOM 0 HD13 ILE A 539 4.677 9.731 -3.009 1.00 1.42 H new ATOM 561 N CYS A 540 9.144 7.518 -0.401 1.00 0.42 N ATOM 562 CA CYS A 540 9.077 7.122 0.988 1.00 0.40 C ATOM 563 C CYS A 540 10.084 7.919 1.800 1.00 0.54 C ATOM 564 O CYS A 540 11.205 8.182 1.355 1.00 0.62 O ATOM 565 CB CYS A 540 9.322 5.626 1.183 1.00 0.31 C ATOM 566 SG CYS A 540 8.443 4.949 2.633 1.00 0.34 S ATOM 0 H CYS A 540 9.536 6.821 -1.034 1.00 0.42 H new ATOM 0 HA CYS A 540 8.065 7.332 1.335 1.00 0.40 H new ATOM 0 HB2 CYS A 540 9.004 5.091 0.288 1.00 0.31 H new ATOM 0 HB3 CYS A 540 10.392 5.449 1.297 1.00 0.31 H new ATOM 571 N GLY A 541 9.653 8.315 2.977 1.00 0.69 N ATOM 572 CA GLY A 541 10.484 9.100 3.868 1.00 0.89 C ATOM 573 C GLY A 541 10.257 10.586 3.692 1.00 1.57 C ATOM 574 O GLY A 541 10.762 11.402 4.466 1.00 2.02 O ATOM 0 H GLY A 541 8.724 8.105 3.343 1.00 0.69 H new ATOM 0 HA2 GLY A 541 10.273 8.821 4.900 1.00 0.89 H new ATOM 0 HA3 GLY A 541 11.533 8.869 3.683 1.00 0.89 H new ATOM 578 N GLN A 542 9.480 10.937 2.681 1.00 2.26 N ATOM 579 CA GLN A 542 9.209 12.327 2.373 1.00 3.48 C ATOM 580 C GLN A 542 7.843 12.731 2.906 1.00 4.16 C ATOM 581 O GLN A 542 6.961 11.882 3.078 1.00 4.68 O ATOM 582 CB GLN A 542 9.268 12.555 0.863 1.00 4.15 C ATOM 583 CG GLN A 542 10.472 11.906 0.200 1.00 5.05 C ATOM 584 CD GLN A 542 10.588 12.252 -1.270 1.00 5.83 C ATOM 585 OE1 GLN A 542 9.591 12.525 -1.936 1.00 6.33 O ATOM 586 NE2 GLN A 542 11.803 12.222 -1.787 1.00 6.20 N ATOM 0 H GLN A 542 9.024 10.272 2.057 1.00 2.26 H new ATOM 0 HA GLN A 542 9.969 12.942 2.854 1.00 3.48 H new ATOM 0 HB2 GLN A 542 8.358 12.164 0.408 1.00 4.15 H new ATOM 0 HB3 GLN A 542 9.288 13.627 0.666 1.00 4.15 H new ATOM 0 HG2 GLN A 542 11.379 12.221 0.716 1.00 5.05 H new ATOM 0 HG3 GLN A 542 10.402 10.824 0.310 1.00 5.05 H new ATOM 0 HE21 GLN A 542 12.603 11.990 -1.197 1.00 6.20 H new ATOM 0 HE22 GLN A 542 11.942 12.430 -2.776 1.00 6.20 H new ATOM 595 N SER A 543 7.687 14.022 3.178 1.00 4.49 N ATOM 596 CA SER A 543 6.433 14.578 3.677 1.00 5.43 C ATOM 597 C SER A 543 6.028 13.917 4.995 1.00 6.28 C ATOM 598 O SER A 543 4.852 13.631 5.227 1.00 6.92 O ATOM 599 CB SER A 543 5.330 14.417 2.626 1.00 5.60 C ATOM 600 OG SER A 543 5.757 14.908 1.364 1.00 5.36 O ATOM 0 H SER A 543 8.427 14.714 3.059 1.00 4.49 H new ATOM 0 HA SER A 543 6.579 15.641 3.869 1.00 5.43 H new ATOM 0 HB2 SER A 543 5.057 13.365 2.538 1.00 5.60 H new ATOM 0 HB3 SER A 543 4.436 14.953 2.946 1.00 5.60 H new ATOM 0 HG SER A 543 5.038 14.794 0.708 1.00 5.36 H new ATOM 606 N ALA A 544 7.012 13.664 5.848 1.00 6.57 N ATOM 607 CA ALA A 544 6.765 13.038 7.134 1.00 7.59 C ATOM 608 C ALA A 544 7.274 13.926 8.261 1.00 8.26 C ATOM 609 O ALA A 544 8.444 13.776 8.659 1.00 8.83 O ATOM 610 CB ALA A 544 7.419 11.665 7.191 1.00 7.78 C ATOM 611 OXT ALA A 544 6.498 14.784 8.732 1.00 8.43 O ATOM 0 H ALA A 544 7.991 13.885 5.669 1.00 6.57 H new ATOM 0 HA ALA A 544 5.690 12.909 7.259 1.00 7.59 H new ATOM 0 HB1 ALA A 544 7.224 11.209 8.162 1.00 7.78 H new ATOM 0 HB2 ALA A 544 7.007 11.033 6.404 1.00 7.78 H new ATOM 0 HB3 ALA A 544 8.495 11.768 7.048 1.00 7.78 H new TER 617 ALA A 544 HETATM 618 ZN ZN A 601 -1.267 -7.445 -0.923 1.00 0.28 ZN HETATM 619 ZN ZN A 602 6.307 4.418 1.986 1.00 0.32 ZN