USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 269 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 Set 1.1: A 515 CYS SG : rot -179:sc= 0.996 USER MOD Set 1.2: A 518 CYS SG : rot -65:sc= -0.644 USER MOD Set 1.3: A 536 HIS : no HD1:sc= -1.85 X(o=-0.91,f=-1.4) USER MOD Set 1.4: A 540 CYS SG : rot 122:sc= 0.585 USER MOD Set 2.1: A 504 CYS SG : rot -157:sc= 0.761 USER MOD Set 2.2: A 507 CYS SG : rot 110:sc= 0.603 USER MOD Set 2.3: A 524 CYS SG : rot -29:sc= 0.263 USER MOD Set 2.4: A 528 CYS SG : rot -41:sc= 2.46 USER MOD Set 3.1: A 506 ASN : amide:sc= 0.02 K(o=-0.81,f=-6.6!) USER MOD Set 3.2: A 531 LYS NZ :NH3+ -175:sc= -0.827 (180deg=-2.11!) USER MOD Single : A 503 SER OG : rot 37:sc= 0.113 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= 0.0293 USER MOD Single : A 519 HIS :FLIP no HE2:sc= -1.29 F(o=-2.6,f=-1.3) USER MOD Single : A 520 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00943) USER MOD Single : A 522 ASN : amide:sc= -0.481 X(o=-0.48,f=-0.086) USER MOD Single : A 523 TYR OH : rot 30:sc= 0 USER MOD Single : A 525 SER OG : rot -131:sc= 0.0133 USER MOD Single : A 526 THR OG1 : rot 180:sc= 0 USER MOD Single : A 529 GLN : amide:sc= -2.06! C(o=-2.1!,f=-6.1!) USER MOD Single : A 534 LYS NZ :NH3+ -119:sc= 1.03 (180deg=-0.109) USER MOD Single : A 537 GLN : amide:sc= -2.1! C(o=-2.1!,f=-6!) USER MOD Single : A 538 HIS : no HD1:sc= -1.14 K(o=-1.1,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 503 -7.605 -0.434 -0.977 1.00 0.95 N ATOM 2 CA SER A 503 -7.303 -1.663 -0.282 1.00 0.77 C ATOM 3 C SER A 503 -5.874 -2.011 -0.609 1.00 0.65 C ATOM 4 O SER A 503 -5.130 -1.112 -1.011 1.00 0.91 O ATOM 5 CB SER A 503 -8.260 -2.783 -0.703 1.00 0.84 C ATOM 6 OG SER A 503 -9.614 -2.392 -0.517 1.00 1.32 O ATOM 0 HA SER A 503 -7.430 -1.541 0.794 1.00 0.77 H new ATOM 0 HB2 SER A 503 -8.091 -3.036 -1.750 1.00 0.84 H new ATOM 0 HB3 SER A 503 -8.054 -3.681 -0.120 1.00 0.84 H new ATOM 0 HG SER A 503 -9.712 -1.441 -0.732 1.00 1.32 H new ATOM 12 N CYS A 504 -5.458 -3.258 -0.419 1.00 0.45 N ATOM 13 CA CYS A 504 -4.153 -3.642 -0.901 1.00 0.34 C ATOM 14 C CYS A 504 -4.003 -3.190 -2.341 1.00 0.38 C ATOM 15 O CYS A 504 -4.768 -3.598 -3.221 1.00 0.47 O ATOM 16 CB CYS A 504 -3.875 -5.145 -0.814 1.00 0.25 C ATOM 17 SG CYS A 504 -2.184 -5.528 -1.377 1.00 0.27 S ATOM 0 H CYS A 504 -5.989 -3.992 0.049 1.00 0.45 H new ATOM 0 HA CYS A 504 -3.426 -3.155 -0.250 1.00 0.34 H new ATOM 0 HB2 CYS A 504 -4.006 -5.484 0.214 1.00 0.25 H new ATOM 0 HB3 CYS A 504 -4.597 -5.688 -1.423 1.00 0.25 H new ATOM 0 HG CYS A 504 -2.124 -6.770 -1.756 1.00 0.27 H new ATOM 22 N VAL A 505 -3.020 -2.340 -2.573 1.00 0.38 N ATOM 23 CA VAL A 505 -2.749 -1.820 -3.903 1.00 0.44 C ATOM 24 C VAL A 505 -2.044 -2.900 -4.739 1.00 0.50 C ATOM 25 O VAL A 505 -1.410 -2.627 -5.757 1.00 0.63 O ATOM 26 CB VAL A 505 -1.917 -0.503 -3.822 1.00 0.44 C ATOM 27 CG1 VAL A 505 -1.792 0.174 -5.183 1.00 0.54 C ATOM 28 CG2 VAL A 505 -2.555 0.455 -2.826 1.00 0.45 C ATOM 0 H VAL A 505 -2.390 -1.992 -1.851 1.00 0.38 H new ATOM 0 HA VAL A 505 -3.688 -1.568 -4.396 1.00 0.44 H new ATOM 0 HB VAL A 505 -0.914 -0.767 -3.488 1.00 0.44 H new ATOM 0 HG11 VAL A 505 -1.206 1.087 -5.083 1.00 0.54 H new ATOM 0 HG12 VAL A 505 -1.296 -0.501 -5.881 1.00 0.54 H new ATOM 0 HG13 VAL A 505 -2.785 0.420 -5.560 1.00 0.54 H new ATOM 0 HG21 VAL A 505 -1.968 1.372 -2.776 1.00 0.45 H new ATOM 0 HG22 VAL A 505 -3.570 0.691 -3.147 1.00 0.45 H new ATOM 0 HG23 VAL A 505 -2.585 -0.011 -1.841 1.00 0.45 H new ATOM 38 N ASN A 506 -2.188 -4.148 -4.294 1.00 0.50 N ATOM 39 CA ASN A 506 -1.565 -5.286 -4.966 1.00 0.58 C ATOM 40 C ASN A 506 -2.496 -6.507 -5.037 1.00 0.57 C ATOM 41 O ASN A 506 -2.551 -7.168 -6.075 1.00 0.67 O ATOM 42 CB ASN A 506 -0.251 -5.678 -4.278 1.00 0.59 C ATOM 43 CG ASN A 506 0.508 -6.770 -5.023 1.00 0.74 C ATOM 44 OD1 ASN A 506 1.192 -7.597 -4.415 1.00 1.40 O ATOM 45 ND2 ASN A 506 0.423 -6.771 -6.346 1.00 1.28 N ATOM 0 H ASN A 506 -2.733 -4.396 -3.468 1.00 0.50 H new ATOM 0 HA ASN A 506 -1.357 -4.965 -5.987 1.00 0.58 H new ATOM 0 HB2 ASN A 506 0.384 -4.796 -4.191 1.00 0.59 H new ATOM 0 HB3 ASN A 506 -0.465 -6.018 -3.265 1.00 0.59 H new ATOM 0 HD21 ASN A 506 0.932 -7.469 -6.889 1.00 1.28 H new ATOM 0 HD22 ASN A 506 -0.151 -6.074 -6.821 1.00 1.28 H new ATOM 52 N CYS A 507 -3.246 -6.814 -3.969 1.00 0.50 N ATOM 53 CA CYS A 507 -4.055 -8.043 -3.977 1.00 0.56 C ATOM 54 C CYS A 507 -5.465 -7.866 -3.409 1.00 0.65 C ATOM 55 O CYS A 507 -6.413 -7.592 -4.146 1.00 0.81 O ATOM 56 CB CYS A 507 -3.376 -9.180 -3.210 1.00 0.60 C ATOM 57 SG CYS A 507 -1.627 -8.903 -2.827 1.00 0.54 S ATOM 0 H CYS A 507 -3.311 -6.254 -3.119 1.00 0.50 H new ATOM 0 HA CYS A 507 -4.142 -8.294 -5.034 1.00 0.56 H new ATOM 0 HB2 CYS A 507 -3.916 -9.343 -2.277 1.00 0.60 H new ATOM 0 HB3 CYS A 507 -3.465 -10.096 -3.794 1.00 0.60 H new ATOM 0 HG CYS A 507 -1.486 -8.722 -1.547 1.00 0.54 H new ATOM 62 N GLY A 508 -5.587 -8.021 -2.092 1.00 0.66 N ATOM 63 CA GLY A 508 -6.878 -8.312 -1.497 1.00 0.84 C ATOM 64 C GLY A 508 -7.458 -7.213 -0.631 1.00 0.72 C ATOM 65 O GLY A 508 -7.784 -6.129 -1.116 1.00 1.20 O ATOM 0 H GLY A 508 -4.815 -7.950 -1.429 1.00 0.66 H new ATOM 0 HA2 GLY A 508 -7.586 -8.533 -2.296 1.00 0.84 H new ATOM 0 HA3 GLY A 508 -6.786 -9.215 -0.894 1.00 0.84 H new ATOM 69 N ARG A 509 -7.587 -7.517 0.662 1.00 0.81 N ATOM 70 CA ARG A 509 -8.323 -6.681 1.608 1.00 1.00 C ATOM 71 C ARG A 509 -7.659 -5.329 1.792 1.00 0.78 C ATOM 72 O ARG A 509 -6.631 -5.050 1.182 1.00 0.64 O ATOM 73 CB ARG A 509 -8.466 -7.400 2.950 1.00 1.37 C ATOM 74 CG ARG A 509 -9.172 -8.740 2.833 1.00 1.95 C ATOM 75 CD ARG A 509 -9.537 -9.313 4.192 1.00 2.44 C ATOM 76 NE ARG A 509 -8.361 -9.619 5.008 1.00 3.01 N ATOM 77 CZ ARG A 509 -8.385 -10.453 6.051 1.00 3.95 C ATOM 78 NH1 ARG A 509 -9.487 -11.138 6.324 1.00 4.43 N ATOM 79 NH2 ARG A 509 -7.305 -10.625 6.801 1.00 4.80 N ATOM 0 H ARG A 509 -7.182 -8.353 1.082 1.00 0.81 H new ATOM 0 HA ARG A 509 -9.316 -6.504 1.196 1.00 1.00 H new ATOM 0 HB2 ARG A 509 -7.477 -7.553 3.381 1.00 1.37 H new ATOM 0 HB3 ARG A 509 -9.019 -6.763 3.640 1.00 1.37 H new ATOM 0 HG2 ARG A 509 -10.076 -8.622 2.235 1.00 1.95 H new ATOM 0 HG3 ARG A 509 -8.529 -9.443 2.304 1.00 1.95 H new ATOM 0 HD2 ARG A 509 -10.169 -8.602 4.724 1.00 2.44 H new ATOM 0 HD3 ARG A 509 -10.125 -10.220 4.054 1.00 2.44 H new ATOM 0 HE ARG A 509 -7.476 -9.172 4.767 1.00 3.01 H new ATOM 0 HH11 ARG A 509 -10.314 -11.028 5.738 1.00 4.43 H new ATOM 0 HH12 ARG A 509 -9.507 -11.775 7.120 1.00 4.43 H new ATOM 0 HH21 ARG A 509 -6.447 -10.118 6.583 1.00 4.80 H new ATOM 0 HH22 ARG A 509 -7.332 -11.264 7.596 1.00 4.80 H new ATOM 93 N GLU A 510 -8.236 -4.499 2.652 1.00 0.87 N ATOM 94 CA GLU A 510 -7.850 -3.101 2.723 1.00 0.88 C ATOM 95 C GLU A 510 -6.369 -2.922 3.040 1.00 0.83 C ATOM 96 O GLU A 510 -5.677 -2.200 2.330 1.00 1.35 O ATOM 97 CB GLU A 510 -8.719 -2.331 3.720 1.00 1.08 C ATOM 98 CG GLU A 510 -8.767 -2.929 5.113 1.00 1.42 C ATOM 99 CD GLU A 510 -9.573 -2.077 6.065 1.00 2.04 C ATOM 100 OE1 GLU A 510 -10.817 -2.158 6.033 1.00 2.18 O ATOM 101 OE2 GLU A 510 -8.966 -1.307 6.841 1.00 2.82 O ATOM 0 H GLU A 510 -8.970 -4.771 3.306 1.00 0.87 H new ATOM 0 HA GLU A 510 -8.018 -2.682 1.731 1.00 0.88 H new ATOM 0 HB2 GLU A 510 -8.348 -1.309 3.791 1.00 1.08 H new ATOM 0 HB3 GLU A 510 -9.735 -2.275 3.328 1.00 1.08 H new ATOM 0 HG2 GLU A 510 -9.200 -3.928 5.064 1.00 1.42 H new ATOM 0 HG3 GLU A 510 -7.752 -3.040 5.495 1.00 1.42 H new ATOM 108 N ALA A 511 -5.893 -3.616 4.062 1.00 0.56 N ATOM 109 CA ALA A 511 -4.508 -3.478 4.533 1.00 0.49 C ATOM 110 C ALA A 511 -4.329 -4.088 5.912 1.00 0.47 C ATOM 111 O ALA A 511 -5.290 -4.220 6.677 1.00 0.69 O ATOM 112 CB ALA A 511 -4.092 -2.013 4.613 1.00 0.66 C ATOM 0 H ALA A 511 -6.446 -4.290 4.592 1.00 0.56 H new ATOM 0 HA ALA A 511 -3.884 -4.003 3.810 1.00 0.49 H new ATOM 0 HB1 ALA A 511 -3.062 -1.946 4.965 1.00 0.66 H new ATOM 0 HB2 ALA A 511 -4.168 -1.559 3.625 1.00 0.66 H new ATOM 0 HB3 ALA A 511 -4.747 -1.486 5.306 1.00 0.66 H new ATOM 118 N MET A 512 -3.094 -4.448 6.224 1.00 0.46 N ATOM 119 CA MET A 512 -2.721 -4.793 7.584 1.00 0.54 C ATOM 120 C MET A 512 -2.029 -3.588 8.202 1.00 0.47 C ATOM 121 O MET A 512 -2.505 -3.011 9.177 1.00 0.51 O ATOM 122 CB MET A 512 -1.798 -6.015 7.615 1.00 0.73 C ATOM 123 CG MET A 512 -1.365 -6.410 9.021 1.00 0.86 C ATOM 124 SD MET A 512 -0.284 -7.855 9.042 1.00 1.15 S ATOM 125 CE MET A 512 -0.022 -8.050 10.805 1.00 2.04 C ATOM 0 H MET A 512 -2.331 -4.509 5.550 1.00 0.46 H new ATOM 0 HA MET A 512 -3.614 -5.052 8.153 1.00 0.54 H new ATOM 0 HB2 MET A 512 -2.308 -6.858 7.149 1.00 0.73 H new ATOM 0 HB3 MET A 512 -0.912 -5.807 7.015 1.00 0.73 H new ATOM 0 HG2 MET A 512 -0.850 -5.570 9.487 1.00 0.86 H new ATOM 0 HG3 MET A 512 -2.249 -6.615 9.624 1.00 0.86 H new ATOM 0 HE1 MET A 512 0.629 -8.906 10.984 1.00 2.04 H new ATOM 0 HE2 MET A 512 0.444 -7.150 11.205 1.00 2.04 H new ATOM 0 HE3 MET A 512 -0.980 -8.213 11.299 1.00 2.04 H new ATOM 135 N SER A 513 -0.897 -3.219 7.623 1.00 0.42 N ATOM 136 CA SER A 513 -0.228 -1.977 7.968 1.00 0.37 C ATOM 137 C SER A 513 -0.137 -1.063 6.756 1.00 0.29 C ATOM 138 O SER A 513 -0.470 -1.453 5.634 1.00 0.34 O ATOM 139 CB SER A 513 1.173 -2.244 8.502 1.00 0.44 C ATOM 140 OG SER A 513 1.909 -3.076 7.618 1.00 0.99 O ATOM 0 H SER A 513 -0.421 -3.767 6.907 1.00 0.42 H new ATOM 0 HA SER A 513 -0.817 -1.489 8.744 1.00 0.37 H new ATOM 0 HB2 SER A 513 1.699 -1.299 8.639 1.00 0.44 H new ATOM 0 HB3 SER A 513 1.108 -2.718 9.482 1.00 0.44 H new ATOM 0 HG SER A 513 2.805 -3.230 7.984 1.00 0.99 H new ATOM 146 N GLU A 514 0.309 0.154 6.997 1.00 0.28 N ATOM 147 CA GLU A 514 0.637 1.081 5.933 1.00 0.25 C ATOM 148 C GLU A 514 2.150 1.131 5.776 1.00 0.26 C ATOM 149 O GLU A 514 2.867 0.774 6.711 1.00 0.33 O ATOM 150 CB GLU A 514 0.071 2.459 6.258 1.00 0.29 C ATOM 151 CG GLU A 514 -1.442 2.467 6.375 1.00 0.42 C ATOM 152 CD GLU A 514 -1.984 3.758 6.949 1.00 0.73 C ATOM 153 OE1 GLU A 514 -1.718 4.035 8.138 1.00 0.96 O ATOM 154 OE2 GLU A 514 -2.678 4.501 6.224 1.00 0.98 O ATOM 0 H GLU A 514 0.454 0.527 7.935 1.00 0.28 H new ATOM 0 HA GLU A 514 0.195 0.751 4.993 1.00 0.25 H new ATOM 0 HB2 GLU A 514 0.504 2.812 7.194 1.00 0.29 H new ATOM 0 HB3 GLU A 514 0.373 3.162 5.482 1.00 0.29 H new ATOM 0 HG2 GLU A 514 -1.878 2.303 5.390 1.00 0.42 H new ATOM 0 HG3 GLU A 514 -1.757 1.635 7.005 1.00 0.42 H new ATOM 161 N CYS A 515 2.613 1.548 4.597 1.00 0.26 N ATOM 162 CA CYS A 515 4.046 1.627 4.281 1.00 0.29 C ATOM 163 C CYS A 515 4.855 2.116 5.473 1.00 0.28 C ATOM 164 O CYS A 515 4.800 3.284 5.824 1.00 0.27 O ATOM 165 CB CYS A 515 4.252 2.583 3.106 1.00 0.32 C ATOM 166 SG CYS A 515 5.985 2.822 2.605 1.00 0.38 S ATOM 0 H CYS A 515 2.007 1.842 3.831 1.00 0.26 H new ATOM 0 HA CYS A 515 4.392 0.626 4.023 1.00 0.29 H new ATOM 0 HB2 CYS A 515 3.690 2.209 2.250 1.00 0.32 H new ATOM 0 HB3 CYS A 515 3.828 3.553 3.367 1.00 0.32 H new ATOM 0 HG CYS A 515 6.039 3.668 1.619 1.00 0.38 H new ATOM 171 N THR A 516 5.633 1.221 6.070 1.00 0.30 N ATOM 172 CA THR A 516 6.303 1.490 7.340 1.00 0.31 C ATOM 173 C THR A 516 7.493 2.446 7.201 1.00 0.39 C ATOM 174 O THR A 516 8.496 2.322 7.906 1.00 0.67 O ATOM 175 CB THR A 516 6.760 0.177 7.990 1.00 0.36 C ATOM 176 OG1 THR A 516 7.404 -0.646 7.010 1.00 0.53 O ATOM 177 CG2 THR A 516 5.576 -0.567 8.589 1.00 0.63 C ATOM 0 H THR A 516 5.818 0.292 5.691 1.00 0.30 H new ATOM 0 HA THR A 516 5.571 1.985 7.978 1.00 0.31 H new ATOM 0 HB THR A 516 7.462 0.410 8.790 1.00 0.36 H new ATOM 0 HG1 THR A 516 7.697 -1.483 7.427 1.00 0.53 H new ATOM 0 HG21 THR A 516 5.922 -1.495 9.045 1.00 0.63 H new ATOM 0 HG22 THR A 516 5.102 0.055 9.348 1.00 0.63 H new ATOM 0 HG23 THR A 516 4.855 -0.795 7.804 1.00 0.63 H new ATOM 185 N GLY A 517 7.367 3.396 6.290 1.00 0.34 N ATOM 186 CA GLY A 517 8.320 4.474 6.183 1.00 0.39 C ATOM 187 C GLY A 517 7.619 5.813 6.074 1.00 0.36 C ATOM 188 O GLY A 517 8.265 6.864 6.073 1.00 0.40 O ATOM 0 H GLY A 517 6.606 3.437 5.612 1.00 0.34 H new ATOM 0 HA2 GLY A 517 8.975 4.473 7.055 1.00 0.39 H new ATOM 0 HA3 GLY A 517 8.953 4.319 5.309 1.00 0.39 H new ATOM 192 N CYS A 518 6.289 5.773 6.004 1.00 0.33 N ATOM 193 CA CYS A 518 5.491 6.978 5.817 1.00 0.33 C ATOM 194 C CYS A 518 4.017 6.713 6.155 1.00 0.28 C ATOM 195 O CYS A 518 3.330 7.549 6.745 1.00 0.31 O ATOM 196 CB CYS A 518 5.606 7.438 4.368 1.00 0.34 C ATOM 197 SG CYS A 518 4.784 6.319 3.186 1.00 0.31 S ATOM 0 H CYS A 518 5.742 4.915 6.075 1.00 0.33 H new ATOM 0 HA CYS A 518 5.865 7.753 6.486 1.00 0.33 H new ATOM 0 HB2 CYS A 518 5.173 8.434 4.275 1.00 0.34 H new ATOM 0 HB3 CYS A 518 6.660 7.523 4.104 1.00 0.34 H new ATOM 0 HG CYS A 518 5.384 5.166 3.191 1.00 0.31 H new ATOM 202 N HIS A 519 3.572 5.515 5.773 1.00 0.25 N ATOM 203 CA HIS A 519 2.186 5.061 5.898 1.00 0.23 C ATOM 204 C HIS A 519 1.288 5.870 4.965 1.00 0.25 C ATOM 205 O HIS A 519 0.168 6.228 5.315 1.00 0.30 O ATOM 206 CB HIS A 519 1.660 5.096 7.354 1.00 0.25 C ATOM 207 CG HIS A 519 2.472 4.307 8.340 1.00 0.24 C ATOM 208 ND1 HIS A 519 3.783 4.006 8.362 1.00 0.27 N flip ATOM 209 CD2 HIS A 519 1.942 3.740 9.476 1.00 0.27 C flip ATOM 210 CE1 HIS A 519 4.035 3.281 9.498 1.00 0.30 C flip ATOM 211 NE2 HIS A 519 2.902 3.132 10.151 1.00 0.31 N flip ATOM 0 H HIS A 519 4.184 4.813 5.356 1.00 0.25 H new ATOM 0 HA HIS A 519 2.163 4.012 5.602 1.00 0.23 H new ATOM 0 HB2 HIS A 519 1.621 6.134 7.686 1.00 0.25 H new ATOM 0 HB3 HIS A 519 0.637 4.719 7.364 1.00 0.25 H new ATOM 0 HD1 HIS A 519 4.470 4.271 7.656 1.00 0.27 H new ATOM 0 HD2 HIS A 519 0.904 3.785 9.770 1.00 0.27 H new ATOM 0 HE1 HIS A 519 4.997 2.898 9.804 1.00 0.30 H new ATOM 220 N LYS A 520 1.803 6.163 3.770 1.00 0.25 N ATOM 221 CA LYS A 520 1.035 6.868 2.745 1.00 0.28 C ATOM 222 C LYS A 520 0.420 5.907 1.727 1.00 0.28 C ATOM 223 O LYS A 520 -0.372 6.317 0.878 1.00 0.35 O ATOM 224 CB LYS A 520 1.920 7.873 2.010 1.00 0.32 C ATOM 225 CG LYS A 520 2.212 9.141 2.795 1.00 0.46 C ATOM 226 CD LYS A 520 3.085 10.099 1.994 1.00 0.72 C ATOM 227 CE LYS A 520 2.562 10.297 0.575 1.00 1.38 C ATOM 228 NZ LYS A 520 1.175 10.840 0.543 1.00 2.27 N ATOM 0 H LYS A 520 2.753 5.921 3.488 1.00 0.25 H new ATOM 0 HA LYS A 520 0.227 7.389 3.258 1.00 0.28 H new ATOM 0 HB2 LYS A 520 2.864 7.391 1.757 1.00 0.32 H new ATOM 0 HB3 LYS A 520 1.439 8.144 1.070 1.00 0.32 H new ATOM 0 HG2 LYS A 520 1.275 9.632 3.058 1.00 0.46 H new ATOM 0 HG3 LYS A 520 2.711 8.886 3.730 1.00 0.46 H new ATOM 0 HD2 LYS A 520 3.128 11.062 2.503 1.00 0.72 H new ATOM 0 HD3 LYS A 520 4.104 9.714 1.955 1.00 0.72 H new ATOM 0 HE2 LYS A 520 3.226 10.976 0.039 1.00 1.38 H new ATOM 0 HE3 LYS A 520 2.587 9.344 0.047 1.00 1.38 H new ATOM 0 HZ1 LYS A 520 0.895 11.018 -0.442 1.00 2.27 H new ATOM 0 HZ2 LYS A 520 0.523 10.151 0.969 1.00 2.27 H new ATOM 0 HZ3 LYS A 520 1.138 11.730 1.080 1.00 2.27 H new ATOM 242 N VAL A 521 0.785 4.637 1.814 1.00 0.26 N ATOM 243 CA VAL A 521 0.257 3.600 0.928 1.00 0.28 C ATOM 244 C VAL A 521 0.039 2.359 1.770 1.00 0.23 C ATOM 245 O VAL A 521 0.596 2.257 2.865 1.00 0.23 O ATOM 246 CB VAL A 521 1.192 3.274 -0.267 1.00 0.32 C ATOM 247 CG1 VAL A 521 1.273 4.447 -1.232 1.00 0.41 C ATOM 248 CG2 VAL A 521 2.579 2.884 0.211 1.00 0.31 C ATOM 0 H VAL A 521 1.456 4.292 2.500 1.00 0.26 H new ATOM 0 HA VAL A 521 -0.671 3.962 0.485 1.00 0.28 H new ATOM 0 HB VAL A 521 0.764 2.423 -0.796 1.00 0.32 H new ATOM 0 HG11 VAL A 521 1.935 4.192 -2.060 1.00 0.41 H new ATOM 0 HG12 VAL A 521 0.278 4.670 -1.618 1.00 0.41 H new ATOM 0 HG13 VAL A 521 1.664 5.321 -0.711 1.00 0.41 H new ATOM 0 HG21 VAL A 521 3.211 2.661 -0.649 1.00 0.31 H new ATOM 0 HG22 VAL A 521 3.014 3.708 0.777 1.00 0.31 H new ATOM 0 HG23 VAL A 521 2.510 2.002 0.848 1.00 0.31 H new ATOM 258 N ASN A 522 -0.752 1.425 1.287 1.00 0.26 N ATOM 259 CA ASN A 522 -1.157 0.305 2.114 1.00 0.25 C ATOM 260 C ASN A 522 -1.353 -0.947 1.288 1.00 0.25 C ATOM 261 O ASN A 522 -1.777 -0.893 0.131 1.00 0.30 O ATOM 262 CB ASN A 522 -2.444 0.652 2.870 1.00 0.32 C ATOM 263 CG ASN A 522 -3.579 1.049 1.943 1.00 0.45 C ATOM 264 OD1 ASN A 522 -3.692 2.207 1.544 1.00 0.88 O ATOM 265 ND2 ASN A 522 -4.434 0.102 1.603 1.00 1.19 N ATOM 0 H ASN A 522 -1.125 1.416 0.338 1.00 0.26 H new ATOM 0 HA ASN A 522 -0.361 0.108 2.832 1.00 0.25 H new ATOM 0 HB2 ASN A 522 -2.752 -0.206 3.468 1.00 0.32 H new ATOM 0 HB3 ASN A 522 -2.244 1.469 3.564 1.00 0.32 H new ATOM 0 HD21 ASN A 522 -5.220 0.320 0.990 1.00 1.19 H new ATOM 0 HD22 ASN A 522 -4.309 -0.848 1.953 1.00 1.19 H new ATOM 272 N TYR A 523 -1.025 -2.077 1.892 1.00 0.28 N ATOM 273 CA TYR A 523 -1.138 -3.361 1.234 1.00 0.25 C ATOM 274 C TYR A 523 -1.674 -4.397 2.211 1.00 0.25 C ATOM 275 O TYR A 523 -1.600 -4.199 3.428 1.00 0.40 O ATOM 276 CB TYR A 523 0.214 -3.791 0.663 1.00 0.36 C ATOM 277 CG TYR A 523 0.716 -2.895 -0.454 1.00 0.47 C ATOM 278 CD1 TYR A 523 1.473 -1.762 -0.182 1.00 0.61 C ATOM 279 CD2 TYR A 523 0.427 -3.180 -1.782 1.00 0.55 C ATOM 280 CE1 TYR A 523 1.925 -0.944 -1.199 1.00 0.73 C ATOM 281 CE2 TYR A 523 0.878 -2.367 -2.802 1.00 0.68 C ATOM 282 CZ TYR A 523 1.625 -1.251 -2.504 1.00 0.75 C ATOM 283 OH TYR A 523 2.075 -0.439 -3.519 1.00 0.89 O ATOM 0 H TYR A 523 -0.675 -2.127 2.849 1.00 0.28 H new ATOM 0 HA TYR A 523 -1.838 -3.275 0.403 1.00 0.25 H new ATOM 0 HB2 TYR A 523 0.951 -3.803 1.466 1.00 0.36 H new ATOM 0 HB3 TYR A 523 0.133 -4.812 0.290 1.00 0.36 H new ATOM 0 HD1 TYR A 523 1.712 -1.517 0.842 1.00 0.61 H new ATOM 0 HD2 TYR A 523 -0.161 -4.054 -2.021 1.00 0.55 H new ATOM 0 HE1 TYR A 523 2.512 -0.067 -0.969 1.00 0.73 H new ATOM 0 HE2 TYR A 523 0.646 -2.606 -3.829 1.00 0.68 H new ATOM 0 HH TYR A 523 2.919 -0.019 -3.252 1.00 0.89 H new ATOM 293 N CYS A 524 -2.227 -5.482 1.693 1.00 0.15 N ATOM 294 CA CYS A 524 -2.867 -6.475 2.535 1.00 0.18 C ATOM 295 C CYS A 524 -1.837 -7.195 3.405 1.00 0.23 C ATOM 296 O CYS A 524 -2.039 -7.392 4.606 1.00 0.36 O ATOM 297 CB CYS A 524 -3.684 -7.464 1.693 1.00 0.26 C ATOM 298 SG CYS A 524 -2.745 -8.671 0.694 1.00 0.32 S ATOM 0 H CYS A 524 -2.245 -5.696 0.696 1.00 0.15 H new ATOM 0 HA CYS A 524 -3.560 -5.962 3.201 1.00 0.18 H new ATOM 0 HB2 CYS A 524 -4.342 -8.017 2.363 1.00 0.26 H new ATOM 0 HB3 CYS A 524 -4.322 -6.891 1.021 1.00 0.26 H new ATOM 0 HG CYS A 524 -1.595 -8.161 0.365 1.00 0.32 H new ATOM 303 N SER A 525 -0.727 -7.555 2.791 1.00 0.20 N ATOM 304 CA SER A 525 0.354 -8.232 3.492 1.00 0.25 C ATOM 305 C SER A 525 1.669 -7.471 3.308 1.00 0.25 C ATOM 306 O SER A 525 1.697 -6.437 2.639 1.00 0.25 O ATOM 307 CB SER A 525 0.484 -9.670 2.999 1.00 0.32 C ATOM 308 OG SER A 525 1.318 -10.438 3.853 1.00 1.18 O ATOM 0 H SER A 525 -0.547 -7.390 1.801 1.00 0.20 H new ATOM 0 HA SER A 525 0.122 -8.255 4.557 1.00 0.25 H new ATOM 0 HB2 SER A 525 -0.504 -10.128 2.945 1.00 0.32 H new ATOM 0 HB3 SER A 525 0.893 -9.674 1.989 1.00 0.32 H new ATOM 0 HG SER A 525 1.984 -10.917 3.316 1.00 1.18 H new ATOM 314 N THR A 526 2.754 -7.960 3.900 1.00 0.29 N ATOM 315 CA THR A 526 4.041 -7.281 3.812 1.00 0.32 C ATOM 316 C THR A 526 4.647 -7.360 2.406 1.00 0.28 C ATOM 317 O THR A 526 5.184 -6.370 1.899 1.00 0.29 O ATOM 318 CB THR A 526 5.043 -7.882 4.819 1.00 0.40 C ATOM 319 OG1 THR A 526 4.473 -7.892 6.135 1.00 0.46 O ATOM 320 CG2 THR A 526 6.346 -7.093 4.840 1.00 0.45 C ATOM 0 H THR A 526 2.767 -8.822 4.445 1.00 0.29 H new ATOM 0 HA THR A 526 3.854 -6.233 4.048 1.00 0.32 H new ATOM 0 HB THR A 526 5.260 -8.902 4.503 1.00 0.40 H new ATOM 0 HG1 THR A 526 5.116 -8.277 6.767 1.00 0.46 H new ATOM 0 HG21 THR A 526 7.031 -7.541 5.559 1.00 0.45 H new ATOM 0 HG22 THR A 526 6.798 -7.111 3.848 1.00 0.45 H new ATOM 0 HG23 THR A 526 6.142 -6.062 5.127 1.00 0.45 H new ATOM 328 N PHE A 527 4.547 -8.530 1.772 1.00 0.28 N ATOM 329 CA PHE A 527 5.216 -8.761 0.492 1.00 0.28 C ATOM 330 C PHE A 527 4.771 -7.758 -0.565 1.00 0.27 C ATOM 331 O PHE A 527 5.583 -7.294 -1.364 1.00 0.28 O ATOM 332 CB PHE A 527 5.005 -10.199 -0.007 1.00 0.33 C ATOM 333 CG PHE A 527 3.570 -10.605 -0.212 1.00 0.34 C ATOM 334 CD1 PHE A 527 2.911 -10.325 -1.401 1.00 0.40 C ATOM 335 CD2 PHE A 527 2.888 -11.283 0.781 1.00 0.37 C ATOM 336 CE1 PHE A 527 1.597 -10.709 -1.588 1.00 0.44 C ATOM 337 CE2 PHE A 527 1.578 -11.674 0.599 1.00 0.42 C ATOM 338 CZ PHE A 527 0.931 -11.385 -0.586 1.00 0.44 C ATOM 0 H PHE A 527 4.013 -9.326 2.121 1.00 0.28 H new ATOM 0 HA PHE A 527 6.283 -8.617 0.664 1.00 0.28 H new ATOM 0 HB2 PHE A 527 5.538 -10.321 -0.950 1.00 0.33 H new ATOM 0 HB3 PHE A 527 5.461 -10.884 0.707 1.00 0.33 H new ATOM 0 HD1 PHE A 527 3.431 -9.801 -2.189 1.00 0.40 H new ATOM 0 HD2 PHE A 527 3.387 -11.509 1.711 1.00 0.37 H new ATOM 0 HE1 PHE A 527 1.093 -10.481 -2.515 1.00 0.44 H new ATOM 0 HE2 PHE A 527 1.059 -12.206 1.383 1.00 0.42 H new ATOM 0 HZ PHE A 527 -0.096 -11.688 -0.729 1.00 0.44 H new ATOM 348 N CYS A 528 3.493 -7.408 -0.545 1.00 0.30 N ATOM 349 CA CYS A 528 2.936 -6.469 -1.501 1.00 0.40 C ATOM 350 C CYS A 528 3.666 -5.132 -1.445 1.00 0.37 C ATOM 351 O CYS A 528 4.011 -4.550 -2.473 1.00 0.40 O ATOM 352 CB CYS A 528 1.477 -6.243 -1.172 1.00 0.55 C ATOM 353 SG CYS A 528 0.682 -7.612 -0.278 1.00 0.39 S ATOM 0 H CYS A 528 2.818 -7.766 0.131 1.00 0.30 H new ATOM 0 HA CYS A 528 3.048 -6.885 -2.502 1.00 0.40 H new ATOM 0 HB2 CYS A 528 1.389 -5.336 -0.574 1.00 0.55 H new ATOM 0 HB3 CYS A 528 0.932 -6.067 -2.099 1.00 0.55 H new ATOM 0 HG CYS A 528 1.082 -8.745 -0.774 1.00 0.39 H new ATOM 358 N GLN A 529 3.915 -4.674 -0.227 1.00 0.36 N ATOM 359 CA GLN A 529 4.504 -3.369 0.011 1.00 0.41 C ATOM 360 C GLN A 529 5.934 -3.349 -0.497 1.00 0.38 C ATOM 361 O GLN A 529 6.379 -2.381 -1.098 1.00 0.45 O ATOM 362 CB GLN A 529 4.471 -3.068 1.515 1.00 0.51 C ATOM 363 CG GLN A 529 5.057 -1.720 1.905 1.00 0.97 C ATOM 364 CD GLN A 529 4.326 -0.566 1.258 1.00 1.52 C ATOM 365 OE1 GLN A 529 3.337 -0.070 1.788 1.00 1.79 O ATOM 366 NE2 GLN A 529 4.806 -0.131 0.104 1.00 2.38 N ATOM 0 H GLN A 529 3.713 -5.199 0.624 1.00 0.36 H new ATOM 0 HA GLN A 529 3.935 -2.607 -0.521 1.00 0.41 H new ATOM 0 HB2 GLN A 529 3.437 -3.113 1.858 1.00 0.51 H new ATOM 0 HB3 GLN A 529 5.016 -3.852 2.041 1.00 0.51 H new ATOM 0 HG2 GLN A 529 5.018 -1.610 2.989 1.00 0.97 H new ATOM 0 HG3 GLN A 529 6.108 -1.687 1.619 1.00 0.97 H new ATOM 0 HE21 GLN A 529 5.631 -0.571 -0.303 1.00 2.38 H new ATOM 0 HE22 GLN A 529 4.351 0.644 -0.378 1.00 2.38 H new ATOM 375 N ARG A 530 6.637 -4.444 -0.271 1.00 0.34 N ATOM 376 CA ARG A 530 8.022 -4.565 -0.690 1.00 0.36 C ATOM 377 C ARG A 530 8.113 -4.689 -2.206 1.00 0.34 C ATOM 378 O ARG A 530 9.022 -4.143 -2.828 1.00 0.41 O ATOM 379 CB ARG A 530 8.675 -5.768 0.008 1.00 0.46 C ATOM 380 CG ARG A 530 9.644 -6.546 -0.866 1.00 1.12 C ATOM 381 CD ARG A 530 10.442 -7.559 -0.061 1.00 1.73 C ATOM 382 NE ARG A 530 11.425 -6.911 0.807 1.00 2.33 N ATOM 383 CZ ARG A 530 11.767 -7.357 2.017 1.00 3.15 C ATOM 384 NH1 ARG A 530 11.191 -8.438 2.528 1.00 3.56 N ATOM 385 NH2 ARG A 530 12.689 -6.721 2.721 1.00 3.94 N ATOM 0 H ARG A 530 6.268 -5.268 0.204 1.00 0.34 H new ATOM 0 HA ARG A 530 8.563 -3.664 -0.399 1.00 0.36 H new ATOM 0 HB2 ARG A 530 9.204 -5.416 0.894 1.00 0.46 H new ATOM 0 HB3 ARG A 530 7.892 -6.443 0.352 1.00 0.46 H new ATOM 0 HG2 ARG A 530 9.092 -7.061 -1.652 1.00 1.12 H new ATOM 0 HG3 ARG A 530 10.327 -5.853 -1.357 1.00 1.12 H new ATOM 0 HD2 ARG A 530 9.762 -8.159 0.544 1.00 1.73 H new ATOM 0 HD3 ARG A 530 10.952 -8.243 -0.740 1.00 1.73 H new ATOM 0 HE ARG A 530 11.878 -6.064 0.465 1.00 2.33 H new ATOM 0 HH11 ARG A 530 10.479 -8.937 1.995 1.00 3.56 H new ATOM 0 HH12 ARG A 530 11.460 -8.770 3.454 1.00 3.56 H new ATOM 0 HH21 ARG A 530 13.139 -5.889 2.339 1.00 3.94 H new ATOM 0 HH22 ARG A 530 12.950 -7.062 3.646 1.00 3.94 H new ATOM 399 N LYS A 531 7.154 -5.390 -2.794 1.00 0.32 N ATOM 400 CA LYS A 531 7.128 -5.601 -4.234 1.00 0.38 C ATOM 401 C LYS A 531 6.817 -4.316 -4.985 1.00 0.40 C ATOM 402 O LYS A 531 7.631 -3.821 -5.766 1.00 0.47 O ATOM 403 CB LYS A 531 6.063 -6.635 -4.597 1.00 0.47 C ATOM 404 CG LYS A 531 6.410 -8.063 -4.227 1.00 0.83 C ATOM 405 CD LYS A 531 5.203 -8.992 -4.349 1.00 1.48 C ATOM 406 CE LYS A 531 4.550 -8.932 -5.729 1.00 2.17 C ATOM 407 NZ LYS A 531 3.592 -7.795 -5.869 1.00 3.15 N ATOM 0 H LYS A 531 6.379 -5.824 -2.292 1.00 0.32 H new ATOM 0 HA LYS A 531 8.119 -5.952 -4.523 1.00 0.38 H new ATOM 0 HB2 LYS A 531 5.130 -6.363 -4.103 1.00 0.47 H new ATOM 0 HB3 LYS A 531 5.881 -6.587 -5.671 1.00 0.47 H new ATOM 0 HG2 LYS A 531 7.211 -8.421 -4.874 1.00 0.83 H new ATOM 0 HG3 LYS A 531 6.789 -8.092 -3.205 1.00 0.83 H new ATOM 0 HD2 LYS A 531 5.515 -10.016 -4.144 1.00 1.48 H new ATOM 0 HD3 LYS A 531 4.466 -8.725 -3.591 1.00 1.48 H new ATOM 0 HE2 LYS A 531 5.326 -8.842 -6.489 1.00 2.17 H new ATOM 0 HE3 LYS A 531 4.025 -9.868 -5.918 1.00 2.17 H new ATOM 0 HZ1 LYS A 531 3.117 -7.853 -6.792 1.00 3.15 H new ATOM 0 HZ2 LYS A 531 2.882 -7.844 -5.111 1.00 3.15 H new ATOM 0 HZ3 LYS A 531 4.109 -6.895 -5.801 1.00 3.15 H new ATOM 421 N ASP A 532 5.650 -3.764 -4.701 1.00 0.39 N ATOM 422 CA ASP A 532 5.036 -2.744 -5.540 1.00 0.49 C ATOM 423 C ASP A 532 5.551 -1.341 -5.259 1.00 0.47 C ATOM 424 O ASP A 532 5.355 -0.425 -6.063 1.00 0.57 O ATOM 425 CB ASP A 532 3.532 -2.797 -5.327 1.00 0.70 C ATOM 426 CG ASP A 532 2.875 -3.852 -6.192 1.00 1.50 C ATOM 427 OD1 ASP A 532 3.147 -5.054 -5.978 1.00 2.61 O ATOM 428 OD2 ASP A 532 2.098 -3.486 -7.100 1.00 1.30 O ATOM 0 H ASP A 532 5.098 -4.010 -3.879 1.00 0.39 H new ATOM 0 HA ASP A 532 5.300 -2.959 -6.576 1.00 0.49 H new ATOM 0 HB2 ASP A 532 3.321 -3.005 -4.278 1.00 0.70 H new ATOM 0 HB3 ASP A 532 3.099 -1.822 -5.552 1.00 0.70 H new ATOM 433 N TRP A 533 6.211 -1.169 -4.132 1.00 0.41 N ATOM 434 CA TRP A 533 6.719 0.142 -3.747 1.00 0.50 C ATOM 435 C TRP A 533 7.918 0.564 -4.604 1.00 0.50 C ATOM 436 O TRP A 533 8.509 1.610 -4.362 1.00 0.52 O ATOM 437 CB TRP A 533 7.041 0.163 -2.242 1.00 0.55 C ATOM 438 CG TRP A 533 8.495 0.074 -1.916 1.00 0.53 C ATOM 439 CD1 TRP A 533 9.397 -0.830 -2.397 1.00 0.60 C ATOM 440 CD2 TRP A 533 9.209 0.925 -1.022 1.00 0.48 C ATOM 441 NE1 TRP A 533 10.644 -0.549 -1.903 1.00 0.62 N ATOM 442 CE2 TRP A 533 10.549 0.516 -1.042 1.00 0.56 C ATOM 443 CE3 TRP A 533 8.844 2.006 -0.215 1.00 0.42 C ATOM 444 CZ2 TRP A 533 11.528 1.156 -0.294 1.00 0.60 C ATOM 445 CZ3 TRP A 533 9.817 2.636 0.536 1.00 0.45 C ATOM 446 CH2 TRP A 533 11.148 2.212 0.489 1.00 0.55 C ATOM 0 H TRP A 533 6.410 -1.915 -3.465 1.00 0.41 H new ATOM 0 HA TRP A 533 5.940 0.881 -3.934 1.00 0.50 H new ATOM 0 HB2 TRP A 533 6.641 1.081 -1.811 1.00 0.55 H new ATOM 0 HB3 TRP A 533 6.523 -0.667 -1.761 1.00 0.55 H new ATOM 0 HD1 TRP A 533 9.163 -1.645 -3.066 1.00 0.60 H new ATOM 0 HE1 TRP A 533 11.502 -1.049 -2.137 1.00 0.62 H new ATOM 0 HE3 TRP A 533 7.819 2.343 -0.179 1.00 0.42 H new ATOM 0 HZ2 TRP A 533 12.557 0.831 -0.329 1.00 0.60 H new ATOM 0 HZ3 TRP A 533 9.545 3.468 1.169 1.00 0.45 H new ATOM 0 HH2 TRP A 533 11.890 2.727 1.081 1.00 0.55 H new ATOM 457 N LYS A 534 8.278 -0.246 -5.600 1.00 0.50 N ATOM 458 CA LYS A 534 9.371 0.100 -6.517 1.00 0.52 C ATOM 459 C LYS A 534 9.197 1.513 -7.075 1.00 0.53 C ATOM 460 O LYS A 534 10.172 2.196 -7.366 1.00 0.59 O ATOM 461 CB LYS A 534 9.442 -0.882 -7.692 1.00 0.67 C ATOM 462 CG LYS A 534 9.878 -2.290 -7.328 1.00 0.81 C ATOM 463 CD LYS A 534 11.281 -2.311 -6.744 1.00 1.06 C ATOM 464 CE LYS A 534 11.252 -2.519 -5.243 1.00 1.63 C ATOM 465 NZ LYS A 534 10.633 -3.821 -4.896 1.00 2.10 N ATOM 0 H LYS A 534 7.833 -1.143 -5.794 1.00 0.50 H new ATOM 0 HA LYS A 534 10.295 0.046 -5.941 1.00 0.52 H new ATOM 0 HB2 LYS A 534 8.460 -0.932 -8.163 1.00 0.67 H new ATOM 0 HB3 LYS A 534 10.133 -0.485 -8.436 1.00 0.67 H new ATOM 0 HG2 LYS A 534 9.178 -2.713 -6.608 1.00 0.81 H new ATOM 0 HG3 LYS A 534 9.844 -2.922 -8.215 1.00 0.81 H new ATOM 0 HD2 LYS A 534 11.860 -3.107 -7.212 1.00 1.06 H new ATOM 0 HD3 LYS A 534 11.786 -1.373 -6.973 1.00 1.06 H new ATOM 0 HE2 LYS A 534 12.267 -2.479 -4.848 1.00 1.63 H new ATOM 0 HE3 LYS A 534 10.694 -1.710 -4.771 1.00 1.63 H new ATOM 0 HZ1 LYS A 534 9.785 -3.659 -4.316 1.00 2.10 H new ATOM 0 HZ2 LYS A 534 10.366 -4.322 -5.768 1.00 2.10 H new ATOM 0 HZ3 LYS A 534 11.313 -4.397 -4.361 1.00 2.10 H new ATOM 479 N ASP A 535 7.947 1.926 -7.239 1.00 0.55 N ATOM 480 CA ASP A 535 7.624 3.276 -7.707 1.00 0.59 C ATOM 481 C ASP A 535 7.563 4.257 -6.535 1.00 0.51 C ATOM 482 O ASP A 535 7.906 5.433 -6.661 1.00 0.56 O ATOM 483 CB ASP A 535 6.275 3.250 -8.434 1.00 0.74 C ATOM 484 CG ASP A 535 5.809 4.620 -8.889 1.00 1.35 C ATOM 485 OD1 ASP A 535 6.150 5.018 -10.022 1.00 1.70 O ATOM 486 OD2 ASP A 535 5.076 5.290 -8.130 1.00 2.04 O ATOM 0 H ASP A 535 7.131 1.343 -7.054 1.00 0.55 H new ATOM 0 HA ASP A 535 8.406 3.608 -8.390 1.00 0.59 H new ATOM 0 HB2 ASP A 535 6.351 2.594 -9.301 1.00 0.74 H new ATOM 0 HB3 ASP A 535 5.523 2.820 -7.773 1.00 0.74 H new ATOM 491 N HIS A 536 7.141 3.743 -5.395 1.00 0.45 N ATOM 492 CA HIS A 536 6.916 4.549 -4.201 1.00 0.40 C ATOM 493 C HIS A 536 8.222 4.887 -3.452 1.00 0.29 C ATOM 494 O HIS A 536 8.330 5.952 -2.850 1.00 0.34 O ATOM 495 CB HIS A 536 5.935 3.821 -3.271 1.00 0.41 C ATOM 496 CG HIS A 536 5.759 4.501 -1.957 1.00 0.39 C ATOM 497 ND1 HIS A 536 4.745 5.394 -1.668 1.00 0.51 N ATOM 498 CD2 HIS A 536 6.545 4.452 -0.859 1.00 0.42 C ATOM 499 CE1 HIS A 536 4.960 5.856 -0.425 1.00 0.45 C ATOM 500 NE2 HIS A 536 6.038 5.309 0.086 1.00 0.40 N ATOM 0 H HIS A 536 6.943 2.751 -5.267 1.00 0.45 H new ATOM 0 HA HIS A 536 6.490 5.500 -4.521 1.00 0.40 H new ATOM 0 HB2 HIS A 536 4.966 3.742 -3.765 1.00 0.41 H new ATOM 0 HB3 HIS A 536 6.290 2.804 -3.102 1.00 0.41 H new ATOM 0 HD2 HIS A 536 7.427 3.839 -0.744 1.00 0.42 H new ATOM 0 HE1 HIS A 536 4.334 6.576 0.082 1.00 0.45 H new ATOM 0 HE2 HIS A 536 6.426 5.487 1.012 1.00 0.40 H new ATOM 508 N GLN A 537 9.195 3.980 -3.479 1.00 0.23 N ATOM 509 CA GLN A 537 10.470 4.154 -2.763 1.00 0.26 C ATOM 510 C GLN A 537 11.114 5.502 -3.066 1.00 0.37 C ATOM 511 O GLN A 537 11.884 6.036 -2.262 1.00 0.47 O ATOM 512 CB GLN A 537 11.439 3.027 -3.126 1.00 0.36 C ATOM 513 CG GLN A 537 11.754 2.922 -4.607 1.00 0.45 C ATOM 514 CD GLN A 537 12.629 1.728 -4.926 1.00 0.65 C ATOM 515 OE1 GLN A 537 12.131 0.635 -5.189 1.00 1.19 O ATOM 516 NE2 GLN A 537 13.936 1.929 -4.926 1.00 1.30 N ATOM 0 H GLN A 537 9.129 3.103 -3.995 1.00 0.23 H new ATOM 0 HA GLN A 537 10.250 4.120 -1.696 1.00 0.26 H new ATOM 0 HB2 GLN A 537 12.370 3.175 -2.579 1.00 0.36 H new ATOM 0 HB3 GLN A 537 11.018 2.080 -2.789 1.00 0.36 H new ATOM 0 HG2 GLN A 537 10.823 2.848 -5.170 1.00 0.45 H new ATOM 0 HG3 GLN A 537 12.253 3.834 -4.935 1.00 0.45 H new ATOM 0 HE21 GLN A 537 14.310 2.851 -4.702 1.00 1.30 H new ATOM 0 HE22 GLN A 537 14.570 1.162 -5.150 1.00 1.30 H new ATOM 525 N HIS A 538 10.771 6.053 -4.216 1.00 0.40 N ATOM 526 CA HIS A 538 11.331 7.311 -4.676 1.00 0.54 C ATOM 527 C HIS A 538 10.734 8.499 -3.924 1.00 0.60 C ATOM 528 O HIS A 538 11.290 9.595 -3.952 1.00 0.72 O ATOM 529 CB HIS A 538 11.063 7.484 -6.174 1.00 0.59 C ATOM 530 CG HIS A 538 11.485 6.316 -7.014 1.00 0.55 C ATOM 531 ND1 HIS A 538 12.598 6.376 -7.822 1.00 0.72 N ATOM 532 CD2 HIS A 538 10.899 5.100 -7.155 1.00 0.49 C ATOM 533 CE1 HIS A 538 12.660 5.204 -8.435 1.00 0.71 C ATOM 534 NE2 HIS A 538 11.654 4.405 -8.060 1.00 0.59 N ATOM 0 H HIS A 538 10.095 5.640 -4.859 1.00 0.40 H new ATOM 0 HA HIS A 538 12.404 7.284 -4.486 1.00 0.54 H new ATOM 0 HB2 HIS A 538 9.997 7.658 -6.323 1.00 0.59 H new ATOM 0 HB3 HIS A 538 11.583 8.375 -6.524 1.00 0.59 H new ATOM 0 HD2 HIS A 538 10.010 4.749 -6.651 1.00 0.49 H new ATOM 0 HE1 HIS A 538 13.424 4.928 -9.146 1.00 0.71 H new ATOM 0 HE2 HIS A 538 11.482 3.455 -8.388 1.00 0.59 H new ATOM 542 N ILE A 539 9.600 8.291 -3.257 1.00 0.54 N ATOM 543 CA ILE A 539 8.891 9.401 -2.633 1.00 0.64 C ATOM 544 C ILE A 539 8.763 9.191 -1.134 1.00 0.62 C ATOM 545 O ILE A 539 8.379 10.104 -0.399 1.00 0.84 O ATOM 546 CB ILE A 539 7.483 9.615 -3.240 1.00 0.70 C ATOM 547 CG1 ILE A 539 6.554 8.450 -2.890 1.00 1.26 C ATOM 548 CG2 ILE A 539 7.579 9.785 -4.750 1.00 1.13 C ATOM 549 CD1 ILE A 539 5.137 8.631 -3.394 1.00 1.42 C ATOM 0 H ILE A 539 9.160 7.379 -3.137 1.00 0.54 H new ATOM 0 HA ILE A 539 9.485 10.294 -2.828 1.00 0.64 H new ATOM 0 HB ILE A 539 7.061 10.524 -2.812 1.00 0.70 H new ATOM 0 HG12 ILE A 539 6.965 7.531 -3.308 1.00 1.26 H new ATOM 0 HG13 ILE A 539 6.532 8.326 -1.807 1.00 1.26 H new ATOM 0 HG21 ILE A 539 6.582 9.935 -5.163 1.00 1.13 H new ATOM 0 HG22 ILE A 539 8.201 10.650 -4.980 1.00 1.13 H new ATOM 0 HG23 ILE A 539 8.024 8.892 -5.189 1.00 1.13 H new ATOM 0 HD11 ILE A 539 4.536 7.767 -3.109 1.00 1.42 H new ATOM 0 HD12 ILE A 539 4.707 9.532 -2.956 1.00 1.42 H new ATOM 0 HD13 ILE A 539 5.146 8.724 -4.480 1.00 1.42 H new ATOM 561 N CYS A 540 9.094 7.988 -0.676 1.00 0.42 N ATOM 562 CA CYS A 540 8.967 7.674 0.728 1.00 0.40 C ATOM 563 C CYS A 540 9.921 8.527 1.546 1.00 0.54 C ATOM 564 O CYS A 540 11.063 8.773 1.155 1.00 0.62 O ATOM 565 CB CYS A 540 9.233 6.199 1.008 1.00 0.31 C ATOM 566 SG CYS A 540 8.462 5.619 2.557 1.00 0.34 S ATOM 0 H CYS A 540 9.448 7.227 -1.256 1.00 0.42 H new ATOM 0 HA CYS A 540 7.939 7.892 1.017 1.00 0.40 H new ATOM 0 HB2 CYS A 540 8.858 5.603 0.176 1.00 0.31 H new ATOM 0 HB3 CYS A 540 10.309 6.033 1.059 1.00 0.31 H new ATOM 0 HG CYS A 540 7.658 4.631 2.298 1.00 0.34 H new