USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 489 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 44 ASN : amide:sc= -2.46 X(o=-7.6,f=-7.6) USER MOD Set 1.2: A 46 ASN : amide:sc= -0.391 K(o=-7.6,f=-9.7) USER MOD Set 1.3: A 47 HIS : no HD1:sc= -4.73! C(o=-7.6!,f=-7.4!) USER MOD Single : A 1 VAL N :NH3+ 168:sc= -0.0587 (180deg=-0.335) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 21:sc= 0.795 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.227 X(o=-0.23,f=-0.076) USER MOD Single : A 23 ASN : amide:sc= -1.97 K(o=-2,f=-4.9!) USER MOD Single : A 26 LYS NZ :NH3+ -134:sc= -0.0655 (180deg=-1.11) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 TYR OH : rot -82:sc= 0.494 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 GLN : amide:sc= -6.02! C(o=-6!,f=-8.4!) USER MOD Single : A 49 LYS NZ :NH3+ 146:sc= 0 (180deg=-0.252) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 52:sc= -0.407 USER MOD Single : A 54 HIS : no HD1:sc= -0.0433 X(o=-0.043,f=-0.0012) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 ASN : amide:sc= -1.44 X(o=-1.4,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -7.569 -10.949 1.717 1.00 32.24 N ATOM 2 CA VAL A 1 -6.628 -9.838 1.787 1.00 65.22 C ATOM 3 C VAL A 1 -6.546 -9.274 3.201 1.00 72.31 C ATOM 4 O VAL A 1 -7.558 -9.030 3.858 1.00 55.35 O ATOM 5 CB VAL A 1 -7.020 -8.708 0.817 1.00 75.00 C ATOM 6 CG1 VAL A 1 -8.425 -8.208 1.120 1.00 4.03 C ATOM 7 CG2 VAL A 1 -6.013 -7.570 0.889 1.00 32.33 C ATOM 0 H1 VAL A 1 -7.759 -11.181 0.721 1.00 32.24 H new ATOM 0 H2 VAL A 1 -7.162 -11.779 2.194 1.00 32.24 H new ATOM 0 H3 VAL A 1 -8.458 -10.681 2.186 1.00 32.24 H new ATOM 0 HA VAL A 1 -5.653 -10.231 1.499 1.00 65.22 H new ATOM 0 HB VAL A 1 -7.012 -9.105 -0.198 1.00 75.00 H new ATOM 0 HG11 VAL A 1 -8.685 -7.410 0.425 1.00 4.03 H new ATOM 0 HG12 VAL A 1 -9.134 -9.029 1.012 1.00 4.03 H new ATOM 0 HG13 VAL A 1 -8.463 -7.827 2.141 1.00 4.03 H new ATOM 0 HG21 VAL A 1 -6.306 -6.781 0.197 1.00 32.33 H new ATOM 0 HG22 VAL A 1 -5.986 -7.172 1.903 1.00 32.33 H new ATOM 0 HG23 VAL A 1 -5.025 -7.941 0.618 1.00 32.33 H new ATOM 17 N PRO A 2 -5.313 -9.062 3.683 1.00 43.40 N ATOM 18 CA PRO A 2 -5.069 -8.523 5.024 1.00 11.33 C ATOM 19 C PRO A 2 -5.474 -7.057 5.143 1.00 71.44 C ATOM 20 O PRO A 2 -5.218 -6.257 4.243 1.00 71.44 O ATOM 21 CB PRO A 2 -3.556 -8.675 5.198 1.00 1.03 C ATOM 22 CG PRO A 2 -3.013 -8.674 3.811 1.00 51.41 C ATOM 23 CD PRO A 2 -4.061 -9.330 2.956 1.00 61.44 C ATOM 0 HA PRO A 2 -5.654 -9.042 5.784 1.00 11.33 H new ATOM 0 HB2 PRO A 2 -3.141 -7.856 5.786 1.00 1.03 H new ATOM 0 HB3 PRO A 2 -3.308 -9.600 5.719 1.00 1.03 H new ATOM 0 HG2 PRO A 2 -2.812 -7.658 3.471 1.00 51.41 H new ATOM 0 HG3 PRO A 2 -2.071 -9.219 3.760 1.00 51.41 H new ATOM 0 HD2 PRO A 2 -4.082 -8.908 1.951 1.00 61.44 H new ATOM 0 HD3 PRO A 2 -3.880 -10.399 2.849 1.00 61.44 H new ATOM 31 N VAL A 3 -6.107 -6.711 6.259 1.00 75.51 N ATOM 32 CA VAL A 3 -6.547 -5.341 6.496 1.00 64.53 C ATOM 33 C VAL A 3 -7.342 -4.807 5.310 1.00 13.22 C ATOM 34 O VAL A 3 -7.191 -3.650 4.919 1.00 74.43 O ATOM 35 CB VAL A 3 -5.351 -4.407 6.761 1.00 13.00 C ATOM 36 CG1 VAL A 3 -5.825 -3.091 7.359 1.00 23.15 C ATOM 37 CG2 VAL A 3 -4.339 -5.083 7.673 1.00 60.30 C ATOM 0 H VAL A 3 -6.327 -7.361 7.014 1.00 75.51 H new ATOM 0 HA VAL A 3 -7.186 -5.361 7.379 1.00 64.53 H new ATOM 0 HB VAL A 3 -4.862 -4.192 5.811 1.00 13.00 H new ATOM 0 HG11 VAL A 3 -4.967 -2.444 7.540 1.00 23.15 H new ATOM 0 HG12 VAL A 3 -6.509 -2.602 6.666 1.00 23.15 H new ATOM 0 HG13 VAL A 3 -6.339 -3.283 8.301 1.00 23.15 H new ATOM 0 HG21 VAL A 3 -3.501 -4.409 7.849 1.00 60.30 H new ATOM 0 HG22 VAL A 3 -4.813 -5.329 8.623 1.00 60.30 H new ATOM 0 HG23 VAL A 3 -3.977 -5.996 7.201 1.00 60.30 H new ATOM 47 N GLY A 4 -8.192 -5.658 4.742 1.00 4.22 N ATOM 48 CA GLY A 4 -8.999 -5.253 3.607 1.00 55.32 C ATOM 49 C GLY A 4 -10.380 -4.781 4.017 1.00 55.13 C ATOM 50 O GLY A 4 -10.632 -3.579 4.106 1.00 32.31 O ATOM 0 H GLY A 4 -8.335 -6.620 5.048 1.00 4.22 H new ATOM 0 HA2 GLY A 4 -8.490 -4.453 3.070 1.00 55.32 H new ATOM 0 HA3 GLY A 4 -9.095 -6.090 2.916 1.00 55.32 H new ATOM 54 N SER A 5 -11.278 -5.729 4.265 1.00 55.11 N ATOM 55 CA SER A 5 -12.643 -5.404 4.662 1.00 14.22 C ATOM 56 C SER A 5 -12.670 -4.776 6.053 1.00 64.15 C ATOM 57 O SER A 5 -13.602 -4.051 6.401 1.00 63.30 O ATOM 58 CB SER A 5 -13.516 -6.660 4.641 1.00 73.03 C ATOM 59 OG SER A 5 -14.552 -6.545 3.680 1.00 23.31 O ATOM 0 H SER A 5 -11.085 -6.728 4.198 1.00 55.11 H new ATOM 0 HA SER A 5 -13.040 -4.682 3.948 1.00 14.22 H new ATOM 0 HB2 SER A 5 -12.901 -7.531 4.415 1.00 73.03 H new ATOM 0 HB3 SER A 5 -13.948 -6.823 5.628 1.00 73.03 H new ATOM 0 HG SER A 5 -15.095 -7.361 3.685 1.00 23.31 H new ATOM 65 N ASP A 6 -11.640 -5.060 6.842 1.00 21.23 N ATOM 66 CA ASP A 6 -11.543 -4.524 8.195 1.00 42.42 C ATOM 67 C ASP A 6 -11.462 -3.000 8.171 1.00 64.55 C ATOM 68 O ASP A 6 -12.434 -2.311 8.479 1.00 32.22 O ATOM 69 CB ASP A 6 -10.319 -5.101 8.909 1.00 54.33 C ATOM 70 CG ASP A 6 -10.397 -6.607 9.065 1.00 13.42 C ATOM 71 OD1 ASP A 6 -11.523 -7.148 9.047 1.00 2.14 O ATOM 72 OD2 ASP A 6 -9.333 -7.244 9.205 1.00 43.04 O ATOM 0 H ASP A 6 -10.860 -5.658 6.568 1.00 21.23 H new ATOM 0 HA ASP A 6 -12.442 -4.814 8.740 1.00 42.42 H new ATOM 0 HB2 ASP A 6 -9.420 -4.843 8.349 1.00 54.33 H new ATOM 0 HB3 ASP A 6 -10.225 -4.641 9.893 1.00 54.33 H new ATOM 77 N CYS A 7 -10.295 -2.481 7.803 1.00 71.13 N ATOM 78 CA CYS A 7 -10.085 -1.040 7.739 1.00 11.24 C ATOM 79 C CYS A 7 -9.522 -0.631 6.381 1.00 34.21 C ATOM 80 O CYS A 7 -8.925 -1.444 5.676 1.00 11.13 O ATOM 81 CB CYS A 7 -9.136 -0.592 8.853 1.00 63.24 C ATOM 82 SG CYS A 7 -9.147 1.203 9.162 1.00 30.15 S ATOM 0 H CYS A 7 -9.480 -3.038 7.545 1.00 71.13 H new ATOM 0 HA CYS A 7 -11.050 -0.551 7.874 1.00 11.24 H new ATOM 0 HB2 CYS A 7 -9.404 -1.110 9.774 1.00 63.24 H new ATOM 0 HB3 CYS A 7 -8.122 -0.900 8.597 1.00 63.24 H new ATOM 87 N GLU A 8 -9.718 0.634 6.022 1.00 60.31 N ATOM 88 CA GLU A 8 -9.230 1.149 4.748 1.00 14.51 C ATOM 89 C GLU A 8 -8.367 2.390 4.958 1.00 22.01 C ATOM 90 O GLU A 8 -8.527 3.132 5.927 1.00 30.04 O ATOM 91 CB GLU A 8 -10.404 1.482 3.824 1.00 10.04 C ATOM 92 CG GLU A 8 -11.153 2.743 4.221 1.00 5.33 C ATOM 93 CD GLU A 8 -12.308 3.054 3.289 1.00 22.24 C ATOM 94 OE1 GLU A 8 -13.312 2.311 3.322 1.00 4.21 O ATOM 95 OE2 GLU A 8 -12.208 4.038 2.528 1.00 54.13 O ATOM 0 H GLU A 8 -10.210 1.320 6.594 1.00 60.31 H new ATOM 0 HA GLU A 8 -8.618 0.376 4.283 1.00 14.51 H new ATOM 0 HB2 GLU A 8 -10.033 1.596 2.805 1.00 10.04 H new ATOM 0 HB3 GLU A 8 -11.100 0.643 3.818 1.00 10.04 H new ATOM 0 HG2 GLU A 8 -11.531 2.632 5.237 1.00 5.33 H new ATOM 0 HG3 GLU A 8 -10.461 3.585 4.229 1.00 5.33 H new ATOM 102 N PRO A 9 -7.428 2.621 4.028 1.00 0.04 N ATOM 103 CA PRO A 9 -6.520 3.770 4.089 1.00 51.41 C ATOM 104 C PRO A 9 -7.238 5.091 3.832 1.00 35.34 C ATOM 105 O PRO A 9 -8.418 5.110 3.480 1.00 32.35 O ATOM 106 CB PRO A 9 -5.512 3.485 2.973 1.00 24.23 C ATOM 107 CG PRO A 9 -6.244 2.611 2.015 1.00 72.30 C ATOM 108 CD PRO A 9 -7.181 1.778 2.846 1.00 2.44 C ATOM 0 HA PRO A 9 -6.067 3.879 5.074 1.00 51.41 H new ATOM 0 HB2 PRO A 9 -5.181 4.406 2.494 1.00 24.23 H new ATOM 0 HB3 PRO A 9 -4.622 2.989 3.361 1.00 24.23 H new ATOM 0 HG2 PRO A 9 -6.794 3.206 1.286 1.00 72.30 H new ATOM 0 HG3 PRO A 9 -5.553 1.980 1.456 1.00 72.30 H new ATOM 0 HD2 PRO A 9 -8.104 1.556 2.310 1.00 2.44 H new ATOM 0 HD3 PRO A 9 -6.734 0.822 3.120 1.00 2.44 H new ATOM 116 N LYS A 10 -6.520 6.194 4.010 1.00 0.13 N ATOM 117 CA LYS A 10 -7.088 7.520 3.797 1.00 45.15 C ATOM 118 C LYS A 10 -6.047 8.605 4.055 1.00 13.32 C ATOM 119 O LYS A 10 -5.956 9.582 3.311 1.00 54.53 O ATOM 120 CB LYS A 10 -8.299 7.732 4.708 1.00 64.01 C ATOM 121 CG LYS A 10 -9.535 8.220 3.973 1.00 70.32 C ATOM 122 CD LYS A 10 -9.543 9.733 3.838 1.00 43.21 C ATOM 123 CE LYS A 10 -9.044 10.173 2.470 1.00 2.41 C ATOM 124 NZ LYS A 10 -10.163 10.361 1.505 1.00 24.25 N ATOM 0 H LYS A 10 -5.543 6.196 4.302 1.00 0.13 H new ATOM 0 HA LYS A 10 -7.408 7.588 2.757 1.00 45.15 H new ATOM 0 HB2 LYS A 10 -8.533 6.794 5.212 1.00 64.01 H new ATOM 0 HB3 LYS A 10 -8.039 8.453 5.482 1.00 64.01 H new ATOM 0 HG2 LYS A 10 -9.574 7.765 2.983 1.00 70.32 H new ATOM 0 HG3 LYS A 10 -10.428 7.897 4.507 1.00 70.32 H new ATOM 0 HD2 LYS A 10 -10.554 10.108 3.996 1.00 43.21 H new ATOM 0 HD3 LYS A 10 -8.916 10.172 4.614 1.00 43.21 H new ATOM 0 HE2 LYS A 10 -8.489 11.106 2.569 1.00 2.41 H new ATOM 0 HE3 LYS A 10 -8.350 9.429 2.080 1.00 2.41 H new ATOM 0 HZ1 LYS A 10 -9.781 10.661 0.585 1.00 24.25 H new ATOM 0 HZ2 LYS A 10 -10.677 9.464 1.391 1.00 24.25 H new ATOM 0 HZ3 LYS A 10 -10.813 11.089 1.864 1.00 24.25 H new ATOM 138 N LEU A 11 -5.264 8.427 5.113 1.00 2.30 N ATOM 139 CA LEU A 11 -4.228 9.391 5.469 1.00 51.01 C ATOM 140 C LEU A 11 -3.408 8.895 6.656 1.00 42.55 C ATOM 141 O LEU A 11 -3.958 8.532 7.696 1.00 44.51 O ATOM 142 CB LEU A 11 -4.856 10.746 5.799 1.00 54.10 C ATOM 143 CG LEU A 11 -3.897 11.827 6.298 1.00 30.03 C ATOM 144 CD1 LEU A 11 -3.539 12.784 5.172 1.00 2.32 C ATOM 145 CD2 LEU A 11 -4.508 12.583 7.469 1.00 20.23 C ATOM 0 H LEU A 11 -5.326 7.624 5.739 1.00 2.30 H new ATOM 0 HA LEU A 11 -3.563 9.505 4.613 1.00 51.01 H new ATOM 0 HB2 LEU A 11 -5.358 11.118 4.906 1.00 54.10 H new ATOM 0 HB3 LEU A 11 -5.625 10.593 6.556 1.00 54.10 H new ATOM 0 HG LEU A 11 -2.982 11.344 6.641 1.00 30.03 H new ATOM 0 HD11 LEU A 11 -2.856 13.546 5.546 1.00 2.32 H new ATOM 0 HD12 LEU A 11 -3.059 12.232 4.364 1.00 2.32 H new ATOM 0 HD13 LEU A 11 -4.445 13.261 4.798 1.00 2.32 H new ATOM 0 HD21 LEU A 11 -3.811 13.348 7.811 1.00 20.23 H new ATOM 0 HD22 LEU A 11 -5.438 13.054 7.152 1.00 20.23 H new ATOM 0 HD23 LEU A 11 -4.712 11.888 8.284 1.00 20.23 H new ATOM 157 N CYS A 12 -2.089 8.885 6.493 1.00 20.23 N ATOM 158 CA CYS A 12 -1.191 8.436 7.551 1.00 55.02 C ATOM 159 C CYS A 12 0.233 8.921 7.298 1.00 40.33 C ATOM 160 O CYS A 12 0.544 9.439 6.224 1.00 14.35 O ATOM 161 CB CYS A 12 -1.212 6.910 7.652 1.00 65.52 C ATOM 162 SG CYS A 12 -0.356 6.063 6.285 1.00 63.43 S ATOM 0 H CYS A 12 -1.618 9.183 5.638 1.00 20.23 H new ATOM 0 HA CYS A 12 -1.538 8.861 8.493 1.00 55.02 H new ATOM 0 HB2 CYS A 12 -0.752 6.612 8.594 1.00 65.52 H new ATOM 0 HB3 CYS A 12 -2.248 6.573 7.682 1.00 65.52 H new ATOM 167 N THR A 13 1.097 8.750 8.294 1.00 74.31 N ATOM 168 CA THR A 13 2.487 9.170 8.181 1.00 44.34 C ATOM 169 C THR A 13 3.437 8.014 8.471 1.00 71.54 C ATOM 170 O THR A 13 3.476 7.495 9.586 1.00 73.22 O ATOM 171 CB THR A 13 2.803 10.332 9.142 1.00 61.12 C ATOM 172 OG1 THR A 13 2.677 9.893 10.499 1.00 64.21 O ATOM 173 CG2 THR A 13 1.869 11.507 8.895 1.00 3.22 C ATOM 0 H THR A 13 0.857 8.323 9.189 1.00 74.31 H new ATOM 0 HA THR A 13 2.632 9.507 7.155 1.00 44.34 H new ATOM 0 HB THR A 13 3.827 10.658 8.960 1.00 61.12 H new ATOM 0 HG1 THR A 13 2.743 8.916 10.534 1.00 64.21 H new ATOM 0 HG21 THR A 13 2.111 12.315 9.585 1.00 3.22 H new ATOM 0 HG22 THR A 13 1.988 11.857 7.870 1.00 3.22 H new ATOM 0 HG23 THR A 13 0.838 11.191 9.053 1.00 3.22 H new ATOM 181 N MET A 14 4.202 7.614 7.460 1.00 52.43 N ATOM 182 CA MET A 14 5.153 6.519 7.608 1.00 43.21 C ATOM 183 C MET A 14 6.010 6.708 8.856 1.00 13.21 C ATOM 184 O MET A 14 6.819 7.633 8.931 1.00 64.45 O ATOM 185 CB MET A 14 6.048 6.422 6.371 1.00 4.00 C ATOM 186 CG MET A 14 6.570 7.767 5.891 1.00 24.34 C ATOM 187 SD MET A 14 8.294 7.696 5.366 1.00 31.44 S ATOM 188 CE MET A 14 8.888 9.285 5.939 1.00 2.14 C ATOM 0 H MET A 14 4.182 8.032 6.530 1.00 52.43 H new ATOM 0 HA MET A 14 4.589 5.592 7.713 1.00 43.21 H new ATOM 0 HB2 MET A 14 6.894 5.772 6.595 1.00 4.00 H new ATOM 0 HB3 MET A 14 5.488 5.950 5.564 1.00 4.00 H new ATOM 0 HG2 MET A 14 5.956 8.116 5.061 1.00 24.34 H new ATOM 0 HG3 MET A 14 6.468 8.499 6.692 1.00 24.34 H new ATOM 0 HE1 MET A 14 9.943 9.391 5.688 1.00 2.14 H new ATOM 0 HE2 MET A 14 8.319 10.081 5.459 1.00 2.14 H new ATOM 0 HE3 MET A 14 8.764 9.352 7.020 1.00 2.14 H new ATOM 198 N ASP A 15 5.825 5.828 9.833 1.00 22.34 N ATOM 199 CA ASP A 15 6.582 5.897 11.078 1.00 14.43 C ATOM 200 C ASP A 15 7.666 4.825 11.116 1.00 31.01 C ATOM 201 O ASP A 15 7.943 4.171 10.110 1.00 51.25 O ATOM 202 CB ASP A 15 5.646 5.737 12.278 1.00 44.41 C ATOM 203 CG ASP A 15 6.042 6.623 13.443 1.00 42.33 C ATOM 204 OD1 ASP A 15 6.069 7.859 13.265 1.00 30.04 O ATOM 205 OD2 ASP A 15 6.326 6.081 14.532 1.00 71.05 O ATOM 0 H ASP A 15 5.157 5.058 9.788 1.00 22.34 H new ATOM 0 HA ASP A 15 7.062 6.874 11.129 1.00 14.43 H new ATOM 0 HB2 ASP A 15 4.627 5.975 11.974 1.00 44.41 H new ATOM 0 HB3 ASP A 15 5.648 4.696 12.600 1.00 44.41 H new ATOM 210 N LEU A 16 8.277 4.650 12.282 1.00 21.15 N ATOM 211 CA LEU A 16 9.332 3.657 12.452 1.00 45.22 C ATOM 212 C LEU A 16 9.120 2.849 13.728 1.00 72.44 C ATOM 213 O LEU A 16 10.076 2.495 14.418 1.00 60.03 O ATOM 214 CB LEU A 16 10.701 4.340 12.489 1.00 32.03 C ATOM 215 CG LEU A 16 11.875 3.521 11.951 1.00 34.02 C ATOM 216 CD1 LEU A 16 12.190 3.918 10.517 1.00 13.14 C ATOM 217 CD2 LEU A 16 13.099 3.698 12.837 1.00 1.20 C ATOM 0 H LEU A 16 8.060 5.183 13.124 1.00 21.15 H new ATOM 0 HA LEU A 16 9.295 2.975 11.602 1.00 45.22 H new ATOM 0 HB2 LEU A 16 10.638 5.266 11.918 1.00 32.03 H new ATOM 0 HB3 LEU A 16 10.919 4.616 13.521 1.00 32.03 H new ATOM 0 HG LEU A 16 11.594 2.468 11.961 1.00 34.02 H new ATOM 0 HD11 LEU A 16 13.028 3.325 10.151 1.00 13.14 H new ATOM 0 HD12 LEU A 16 11.317 3.739 9.890 1.00 13.14 H new ATOM 0 HD13 LEU A 16 12.451 4.976 10.481 1.00 13.14 H new ATOM 0 HD21 LEU A 16 13.925 3.108 12.439 1.00 1.20 H new ATOM 0 HD22 LEU A 16 13.383 4.750 12.860 1.00 1.20 H new ATOM 0 HD23 LEU A 16 12.868 3.363 13.848 1.00 1.20 H new ATOM 229 N VAL A 17 7.860 2.557 14.034 1.00 13.13 N ATOM 230 CA VAL A 17 7.521 1.787 15.225 1.00 2.12 C ATOM 231 C VAL A 17 6.466 0.731 14.915 1.00 2.14 C ATOM 232 O VAL A 17 5.273 0.922 15.152 1.00 21.41 O ATOM 233 CB VAL A 17 7.004 2.698 16.354 1.00 31.04 C ATOM 234 CG1 VAL A 17 6.639 1.875 17.580 1.00 22.42 C ATOM 235 CG2 VAL A 17 8.040 3.756 16.702 1.00 41.13 C ATOM 0 H VAL A 17 7.057 2.842 13.474 1.00 13.13 H new ATOM 0 HA VAL A 17 8.436 1.296 15.555 1.00 2.12 H new ATOM 0 HB VAL A 17 6.104 3.204 16.005 1.00 31.04 H new ATOM 0 HG11 VAL A 17 6.276 2.536 18.367 1.00 22.42 H new ATOM 0 HG12 VAL A 17 5.860 1.159 17.319 1.00 22.42 H new ATOM 0 HG13 VAL A 17 7.520 1.339 17.934 1.00 22.42 H new ATOM 0 HG21 VAL A 17 7.658 4.391 17.501 1.00 41.13 H new ATOM 0 HG22 VAL A 17 8.959 3.271 17.032 1.00 41.13 H new ATOM 0 HG23 VAL A 17 8.247 4.366 15.822 1.00 41.13 H new ATOM 245 N PRO A 18 6.914 -0.411 14.373 1.00 32.10 N ATOM 246 CA PRO A 18 6.024 -1.521 14.020 1.00 63.53 C ATOM 247 C PRO A 18 5.448 -2.216 15.249 1.00 60.23 C ATOM 248 O PRO A 18 5.976 -2.085 16.353 1.00 1.44 O ATOM 249 CB PRO A 18 6.938 -2.475 13.245 1.00 33.15 C ATOM 250 CG PRO A 18 8.309 -2.177 13.746 1.00 14.42 C ATOM 251 CD PRO A 18 8.323 -0.707 14.063 1.00 13.25 C ATOM 0 HA PRO A 18 5.157 -1.184 13.452 1.00 63.53 H new ATOM 0 HB2 PRO A 18 6.668 -3.516 13.425 1.00 33.15 H new ATOM 0 HB3 PRO A 18 6.864 -2.308 12.170 1.00 33.15 H new ATOM 0 HG2 PRO A 18 8.538 -2.770 14.632 1.00 14.42 H new ATOM 0 HG3 PRO A 18 9.061 -2.422 12.995 1.00 14.42 H new ATOM 0 HD2 PRO A 18 8.975 -0.484 14.907 1.00 13.25 H new ATOM 0 HD3 PRO A 18 8.681 -0.117 13.219 1.00 13.25 H new ATOM 259 N HIS A 19 4.362 -2.957 15.050 1.00 41.44 N ATOM 260 CA HIS A 19 3.715 -3.673 16.143 1.00 73.54 C ATOM 261 C HIS A 19 2.790 -4.762 15.606 1.00 52.21 C ATOM 262 O HIS A 19 2.601 -4.890 14.396 1.00 50.42 O ATOM 263 CB HIS A 19 2.924 -2.702 17.020 1.00 74.54 C ATOM 264 CG HIS A 19 3.633 -2.322 18.282 1.00 3.33 C ATOM 265 ND1 HIS A 19 3.621 -1.042 18.796 1.00 34.23 N ATOM 266 CD2 HIS A 19 4.379 -3.061 19.137 1.00 74.45 C ATOM 267 CE1 HIS A 19 4.329 -1.011 19.911 1.00 11.10 C ATOM 268 NE2 HIS A 19 4.799 -2.224 20.140 1.00 3.30 N ATOM 0 H HIS A 19 3.912 -3.077 14.142 1.00 41.44 H new ATOM 0 HA HIS A 19 4.491 -4.144 16.746 1.00 73.54 H new ATOM 0 HB2 HIS A 19 2.710 -1.800 16.447 1.00 74.54 H new ATOM 0 HB3 HIS A 19 1.965 -3.153 17.274 1.00 74.54 H new ATOM 0 HD2 HIS A 19 4.602 -4.114 19.046 1.00 74.45 H new ATOM 0 HE1 HIS A 19 4.495 -0.142 20.530 1.00 11.10 H new ATOM 0 HE2 HIS A 19 5.380 -2.495 20.934 1.00 3.30 H new ATOM 276 N CYS A 20 2.216 -5.545 16.514 1.00 42.44 N ATOM 277 CA CYS A 20 1.312 -6.623 16.132 1.00 1.15 C ATOM 278 C CYS A 20 -0.143 -6.204 16.319 1.00 54.24 C ATOM 279 O CYS A 20 -0.516 -5.659 17.358 1.00 42.11 O ATOM 280 CB CYS A 20 1.603 -7.877 16.960 1.00 50.25 C ATOM 281 SG CYS A 20 3.377 -8.246 17.151 1.00 75.42 S ATOM 0 H CYS A 20 2.361 -5.453 17.519 1.00 42.44 H new ATOM 0 HA CYS A 20 1.475 -6.845 15.077 1.00 1.15 H new ATOM 0 HB2 CYS A 20 1.159 -7.758 17.948 1.00 50.25 H new ATOM 0 HB3 CYS A 20 1.114 -8.731 16.491 1.00 50.25 H new ATOM 286 N PHE A 21 -0.962 -6.462 15.304 1.00 20.32 N ATOM 287 CA PHE A 21 -2.377 -6.112 15.355 1.00 44.31 C ATOM 288 C PHE A 21 -3.250 -7.338 15.109 1.00 31.41 C ATOM 289 O PHE A 21 -2.788 -8.346 14.571 1.00 15.13 O ATOM 290 CB PHE A 21 -2.693 -5.030 14.320 1.00 72.43 C ATOM 291 CG PHE A 21 -2.907 -5.571 12.935 1.00 45.34 C ATOM 292 CD1 PHE A 21 -1.842 -5.705 12.058 1.00 71.33 C ATOM 293 CD2 PHE A 21 -4.171 -5.944 12.510 1.00 71.55 C ATOM 294 CE1 PHE A 21 -2.036 -6.201 10.782 1.00 21.54 C ATOM 295 CE2 PHE A 21 -4.371 -6.442 11.235 1.00 0.34 C ATOM 296 CZ PHE A 21 -3.302 -6.571 10.371 1.00 24.32 C ATOM 0 H PHE A 21 -0.670 -6.912 14.437 1.00 20.32 H new ATOM 0 HA PHE A 21 -2.595 -5.727 16.351 1.00 44.31 H new ATOM 0 HB2 PHE A 21 -3.586 -4.489 14.632 1.00 72.43 H new ATOM 0 HB3 PHE A 21 -1.875 -4.309 14.298 1.00 72.43 H new ATOM 0 HD1 PHE A 21 -0.850 -5.419 12.375 1.00 71.33 H new ATOM 0 HD2 PHE A 21 -5.011 -5.845 13.182 1.00 71.55 H new ATOM 0 HE1 PHE A 21 -1.199 -6.299 10.107 1.00 21.54 H new ATOM 0 HE2 PHE A 21 -5.362 -6.729 10.916 1.00 0.34 H new ATOM 0 HZ PHE A 21 -3.455 -6.961 9.375 1.00 24.32 H new ATOM 306 N LEU A 22 -4.514 -7.246 15.507 1.00 71.30 N ATOM 307 CA LEU A 22 -5.454 -8.348 15.331 1.00 21.10 C ATOM 308 C LEU A 22 -6.127 -8.277 13.964 1.00 12.52 C ATOM 309 O LEU A 22 -6.774 -7.284 13.631 1.00 24.31 O ATOM 310 CB LEU A 22 -6.512 -8.323 16.435 1.00 30.34 C ATOM 311 CG LEU A 22 -6.835 -9.669 17.086 1.00 52.12 C ATOM 312 CD1 LEU A 22 -6.734 -9.568 18.600 1.00 40.02 C ATOM 313 CD2 LEU A 22 -8.221 -10.142 16.672 1.00 12.14 C ATOM 0 H LEU A 22 -4.912 -6.420 15.954 1.00 71.30 H new ATOM 0 HA LEU A 22 -4.896 -9.282 15.392 1.00 21.10 H new ATOM 0 HB2 LEU A 22 -6.180 -7.636 17.213 1.00 30.34 H new ATOM 0 HB3 LEU A 22 -7.432 -7.913 16.019 1.00 30.34 H new ATOM 0 HG LEU A 22 -6.105 -10.402 16.742 1.00 52.12 H new ATOM 0 HD11 LEU A 22 -6.967 -10.535 19.046 1.00 40.02 H new ATOM 0 HD12 LEU A 22 -5.722 -9.275 18.878 1.00 40.02 H new ATOM 0 HD13 LEU A 22 -7.441 -8.822 18.963 1.00 40.02 H new ATOM 0 HD21 LEU A 22 -8.434 -11.101 17.144 1.00 12.14 H new ATOM 0 HD22 LEU A 22 -8.964 -9.409 16.986 1.00 12.14 H new ATOM 0 HD23 LEU A 22 -8.258 -10.255 15.589 1.00 12.14 H new ATOM 325 N ASN A 23 -5.972 -9.337 13.178 1.00 54.33 N ATOM 326 CA ASN A 23 -6.567 -9.395 11.847 1.00 1.33 C ATOM 327 C ASN A 23 -7.622 -10.494 11.770 1.00 11.05 C ATOM 328 O ASN A 23 -7.313 -11.677 11.628 1.00 64.10 O ATOM 329 CB ASN A 23 -5.485 -9.636 10.793 1.00 71.24 C ATOM 330 CG ASN A 23 -5.723 -8.836 9.527 1.00 51.14 C ATOM 331 OD1 ASN A 23 -6.758 -8.186 9.375 1.00 62.31 O ATOM 332 ND2 ASN A 23 -4.763 -8.880 8.610 1.00 53.11 N ATOM 0 H ASN A 23 -5.440 -10.167 13.439 1.00 54.33 H new ATOM 0 HA ASN A 23 -7.050 -8.438 11.650 1.00 1.33 H new ATOM 0 HB2 ASN A 23 -4.512 -9.373 11.208 1.00 71.24 H new ATOM 0 HB3 ASN A 23 -5.451 -10.697 10.548 1.00 71.24 H new ATOM 0 HD21 ASN A 23 -4.867 -8.362 7.738 1.00 53.11 H new ATOM 0 HD22 ASN A 23 -3.922 -9.432 8.778 1.00 53.11 H new ATOM 339 N PRO A 24 -8.899 -10.096 11.866 1.00 14.25 N ATOM 340 CA PRO A 24 -10.027 -11.031 11.809 1.00 24.23 C ATOM 341 C PRO A 24 -10.215 -11.628 10.419 1.00 64.12 C ATOM 342 O PRO A 24 -11.024 -12.535 10.228 1.00 65.43 O ATOM 343 CB PRO A 24 -11.229 -10.161 12.185 1.00 62.31 C ATOM 344 CG PRO A 24 -10.826 -8.777 11.811 1.00 51.32 C ATOM 345 CD PRO A 24 -9.341 -8.702 12.038 1.00 55.34 C ATOM 0 HA PRO A 24 -9.881 -11.887 12.468 1.00 24.23 H new ATOM 0 HB2 PRO A 24 -12.126 -10.471 11.648 1.00 62.31 H new ATOM 0 HB3 PRO A 24 -11.453 -10.234 13.249 1.00 62.31 H new ATOM 0 HG2 PRO A 24 -11.073 -8.567 10.770 1.00 51.32 H new ATOM 0 HG3 PRO A 24 -11.351 -8.040 12.418 1.00 51.32 H new ATOM 0 HD2 PRO A 24 -8.858 -8.036 11.323 1.00 55.34 H new ATOM 0 HD3 PRO A 24 -9.105 -8.325 13.033 1.00 55.34 H new ATOM 353 N GLU A 25 -9.462 -11.113 9.452 1.00 41.23 N ATOM 354 CA GLU A 25 -9.547 -11.596 8.079 1.00 73.04 C ATOM 355 C GLU A 25 -8.571 -12.746 7.845 1.00 54.43 C ATOM 356 O GLU A 25 -8.591 -13.388 6.794 1.00 5.15 O ATOM 357 CB GLU A 25 -9.259 -10.460 7.096 1.00 44.54 C ATOM 358 CG GLU A 25 -10.455 -9.558 6.839 1.00 4.03 C ATOM 359 CD GLU A 25 -11.478 -10.194 5.918 1.00 3.12 C ATOM 360 OE1 GLU A 25 -11.126 -10.499 4.760 1.00 45.33 O ATOM 361 OE2 GLU A 25 -12.631 -10.387 6.357 1.00 50.20 O ATOM 0 H GLU A 25 -8.787 -10.362 9.594 1.00 41.23 H new ATOM 0 HA GLU A 25 -10.560 -11.962 7.912 1.00 73.04 H new ATOM 0 HB2 GLU A 25 -8.437 -9.857 7.481 1.00 44.54 H new ATOM 0 HB3 GLU A 25 -8.926 -10.886 6.150 1.00 44.54 H new ATOM 0 HG2 GLU A 25 -10.930 -9.311 7.789 1.00 4.03 H new ATOM 0 HG3 GLU A 25 -10.111 -8.621 6.402 1.00 4.03 H new ATOM 368 N LYS A 26 -7.718 -12.999 8.831 1.00 32.41 N ATOM 369 CA LYS A 26 -6.734 -14.071 8.735 1.00 32.15 C ATOM 370 C LYS A 26 -6.169 -14.415 10.110 1.00 72.31 C ATOM 371 O LYS A 26 -6.376 -15.516 10.619 1.00 61.11 O ATOM 372 CB LYS A 26 -5.599 -13.666 7.792 1.00 21.54 C ATOM 373 CG LYS A 26 -5.418 -12.164 7.668 1.00 10.51 C ATOM 374 CD LYS A 26 -3.984 -11.801 7.321 1.00 61.35 C ATOM 375 CE LYS A 26 -3.565 -12.402 5.988 1.00 64.34 C ATOM 376 NZ LYS A 26 -2.189 -11.984 5.599 1.00 71.50 N ATOM 0 H LYS A 26 -7.688 -12.476 9.706 1.00 32.41 H new ATOM 0 HA LYS A 26 -7.233 -14.954 8.335 1.00 32.15 H new ATOM 0 HB2 LYS A 26 -4.668 -14.108 8.147 1.00 21.54 H new ATOM 0 HB3 LYS A 26 -5.793 -14.083 6.804 1.00 21.54 H new ATOM 0 HG2 LYS A 26 -6.088 -11.778 6.899 1.00 10.51 H new ATOM 0 HG3 LYS A 26 -5.699 -11.684 8.606 1.00 10.51 H new ATOM 0 HD2 LYS A 26 -3.881 -10.717 7.281 1.00 61.35 H new ATOM 0 HD3 LYS A 26 -3.317 -12.155 8.107 1.00 61.35 H new ATOM 0 HE2 LYS A 26 -3.610 -13.489 6.050 1.00 64.34 H new ATOM 0 HE3 LYS A 26 -4.270 -12.097 5.214 1.00 64.34 H new ATOM 0 HZ1 LYS A 26 -2.184 -11.693 4.601 1.00 71.50 H new ATOM 0 HZ2 LYS A 26 -1.887 -11.186 6.194 1.00 71.50 H new ATOM 0 HZ3 LYS A 26 -1.534 -12.781 5.730 1.00 71.50 H new ATOM 390 N GLY A 27 -5.456 -13.465 10.707 1.00 62.04 N ATOM 391 CA GLY A 27 -4.874 -13.687 12.017 1.00 25.12 C ATOM 392 C GLY A 27 -3.907 -12.589 12.416 1.00 35.31 C ATOM 393 O GLY A 27 -3.638 -11.677 11.635 1.00 42.35 O ATOM 0 H GLY A 27 -5.271 -12.545 10.306 1.00 62.04 H new ATOM 0 HA2 GLY A 27 -5.670 -13.753 12.758 1.00 25.12 H new ATOM 0 HA3 GLY A 27 -4.354 -14.645 12.022 1.00 25.12 H new ATOM 397 N ILE A 28 -3.387 -12.676 13.635 1.00 4.14 N ATOM 398 CA ILE A 28 -2.446 -11.682 14.136 1.00 2.51 C ATOM 399 C ILE A 28 -1.332 -11.422 13.128 1.00 41.25 C ATOM 400 O ILE A 28 -0.708 -12.355 12.621 1.00 1.44 O ATOM 401 CB ILE A 28 -1.820 -12.121 15.473 1.00 73.30 C ATOM 402 CG1 ILE A 28 -0.709 -11.153 15.884 1.00 61.31 C ATOM 403 CG2 ILE A 28 -1.281 -13.540 15.364 1.00 13.23 C ATOM 404 CD1 ILE A 28 0.672 -11.603 15.460 1.00 33.42 C ATOM 0 H ILE A 28 -3.601 -13.424 14.294 1.00 4.14 H new ATOM 0 HA ILE A 28 -3.012 -10.764 14.294 1.00 2.51 H new ATOM 0 HB ILE A 28 -2.592 -12.104 16.242 1.00 73.30 H new ATOM 0 HG12 ILE A 28 -0.912 -10.174 15.450 1.00 61.31 H new ATOM 0 HG13 ILE A 28 -0.726 -11.032 16.967 1.00 61.31 H new ATOM 0 HG21 ILE A 28 -0.842 -13.836 16.316 1.00 13.23 H new ATOM 0 HG22 ILE A 28 -2.095 -14.220 15.112 1.00 13.23 H new ATOM 0 HG23 ILE A 28 -0.520 -13.581 14.585 1.00 13.23 H new ATOM 0 HD11 ILE A 28 1.409 -10.869 15.785 1.00 33.42 H new ATOM 0 HD12 ILE A 28 0.896 -12.568 15.915 1.00 33.42 H new ATOM 0 HD13 ILE A 28 0.707 -11.697 14.375 1.00 33.42 H new ATOM 416 N VAL A 29 -1.086 -10.147 12.841 1.00 70.32 N ATOM 417 CA VAL A 29 -0.045 -9.764 11.895 1.00 41.41 C ATOM 418 C VAL A 29 0.712 -8.532 12.380 1.00 30.53 C ATOM 419 O VAL A 29 0.128 -7.625 12.973 1.00 22.11 O ATOM 420 CB VAL A 29 -0.632 -9.475 10.501 1.00 52.05 C ATOM 421 CG1 VAL A 29 0.452 -8.977 9.557 1.00 11.21 C ATOM 422 CG2 VAL A 29 -1.309 -10.717 9.940 1.00 25.13 C ATOM 0 H VAL A 29 -1.594 -9.363 13.250 1.00 70.32 H new ATOM 0 HA VAL A 29 0.643 -10.606 11.824 1.00 41.41 H new ATOM 0 HB VAL A 29 -1.384 -8.691 10.598 1.00 52.05 H new ATOM 0 HG11 VAL A 29 0.018 -8.778 8.577 1.00 11.21 H new ATOM 0 HG12 VAL A 29 0.887 -8.060 9.954 1.00 11.21 H new ATOM 0 HG13 VAL A 29 1.229 -9.736 9.463 1.00 11.21 H new ATOM 0 HG21 VAL A 29 -1.718 -10.495 8.954 1.00 25.13 H new ATOM 0 HG22 VAL A 29 -0.580 -11.523 9.857 1.00 25.13 H new ATOM 0 HG23 VAL A 29 -2.115 -11.025 10.606 1.00 25.13 H new ATOM 432 N VAL A 30 2.016 -8.507 12.124 1.00 22.33 N ATOM 433 CA VAL A 30 2.854 -7.386 12.534 1.00 61.55 C ATOM 434 C VAL A 30 3.166 -6.474 11.353 1.00 50.31 C ATOM 435 O VAL A 30 3.524 -6.940 10.271 1.00 33.12 O ATOM 436 CB VAL A 30 4.176 -7.872 13.156 1.00 25.31 C ATOM 437 CG1 VAL A 30 4.876 -8.853 12.227 1.00 52.30 C ATOM 438 CG2 VAL A 30 5.080 -6.691 13.476 1.00 50.01 C ATOM 0 H VAL A 30 2.515 -9.250 11.635 1.00 22.33 H new ATOM 0 HA VAL A 30 2.293 -6.828 13.283 1.00 61.55 H new ATOM 0 HB VAL A 30 3.949 -8.390 14.088 1.00 25.31 H new ATOM 0 HG11 VAL A 30 5.808 -9.185 12.684 1.00 52.30 H new ATOM 0 HG12 VAL A 30 4.230 -9.714 12.053 1.00 52.30 H new ATOM 0 HG13 VAL A 30 5.092 -8.364 11.277 1.00 52.30 H new ATOM 0 HG21 VAL A 30 6.010 -7.053 13.915 1.00 50.01 H new ATOM 0 HG22 VAL A 30 5.300 -6.143 12.560 1.00 50.01 H new ATOM 0 HG23 VAL A 30 4.578 -6.030 14.183 1.00 50.01 H new ATOM 448 N VAL A 31 3.028 -5.169 11.568 1.00 25.20 N ATOM 449 CA VAL A 31 3.297 -4.189 10.522 1.00 22.42 C ATOM 450 C VAL A 31 3.940 -2.933 11.098 1.00 14.35 C ATOM 451 O VAL A 31 4.055 -2.784 12.315 1.00 4.44 O ATOM 452 CB VAL A 31 2.008 -3.798 9.776 1.00 42.44 C ATOM 453 CG1 VAL A 31 2.310 -3.484 8.318 1.00 14.21 C ATOM 454 CG2 VAL A 31 0.971 -4.905 9.888 1.00 53.53 C ATOM 0 H VAL A 31 2.732 -4.766 12.457 1.00 25.20 H new ATOM 0 HA VAL A 31 3.987 -4.656 9.819 1.00 22.42 H new ATOM 0 HB VAL A 31 1.598 -2.900 10.239 1.00 42.44 H new ATOM 0 HG11 VAL A 31 1.388 -3.210 7.806 1.00 14.21 H new ATOM 0 HG12 VAL A 31 3.016 -2.655 8.263 1.00 14.21 H new ATOM 0 HG13 VAL A 31 2.743 -4.362 7.839 1.00 14.21 H new ATOM 0 HG21 VAL A 31 0.067 -4.612 9.355 1.00 53.53 H new ATOM 0 HG22 VAL A 31 1.368 -5.821 9.451 1.00 53.53 H new ATOM 0 HG23 VAL A 31 0.734 -5.077 10.938 1.00 53.53 H new ATOM 464 N HIS A 32 4.356 -2.030 10.216 1.00 10.33 N ATOM 465 CA HIS A 32 4.986 -0.784 10.637 1.00 4.43 C ATOM 466 C HIS A 32 3.937 0.244 11.051 1.00 72.25 C ATOM 467 O HIS A 32 2.817 0.242 10.540 1.00 23.35 O ATOM 468 CB HIS A 32 5.853 -0.220 9.511 1.00 40.21 C ATOM 469 CG HIS A 32 6.968 -1.131 9.100 1.00 62.13 C ATOM 470 ND1 HIS A 32 8.187 -1.168 9.744 1.00 13.32 N ATOM 471 CD2 HIS A 32 7.044 -2.044 8.104 1.00 75.54 C ATOM 472 CE1 HIS A 32 8.964 -2.063 9.161 1.00 11.22 C ATOM 473 NE2 HIS A 32 8.294 -2.610 8.163 1.00 53.51 N ATOM 0 H HIS A 32 4.268 -2.138 9.206 1.00 10.33 H new ATOM 0 HA HIS A 32 5.618 -0.999 11.499 1.00 4.43 H new ATOM 0 HB2 HIS A 32 5.223 -0.017 8.645 1.00 40.21 H new ATOM 0 HB3 HIS A 32 6.273 0.734 9.830 1.00 40.21 H new ATOM 0 HD2 HIS A 32 6.266 -2.283 7.394 1.00 75.54 H new ATOM 0 HE1 HIS A 32 9.975 -2.306 9.451 1.00 11.22 H new ATOM 0 HE2 HIS A 32 8.647 -3.335 7.538 1.00 53.51 H new ATOM 481 N GLY A 33 4.307 1.121 11.979 1.00 30.41 N ATOM 482 CA GLY A 33 3.386 2.140 12.446 1.00 51.45 C ATOM 483 C GLY A 33 2.973 3.097 11.344 1.00 22.41 C ATOM 484 O GLY A 33 3.065 2.769 10.162 1.00 50.33 O ATOM 0 H GLY A 33 5.228 1.144 12.416 1.00 30.41 H new ATOM 0 HA2 GLY A 33 2.498 1.661 12.859 1.00 51.45 H new ATOM 0 HA3 GLY A 33 3.851 2.702 13.256 1.00 51.45 H new ATOM 488 N GLY A 34 2.515 4.283 11.733 1.00 62.22 N ATOM 489 CA GLY A 34 2.092 5.270 10.757 1.00 11.55 C ATOM 490 C GLY A 34 0.720 4.971 10.187 1.00 71.11 C ATOM 491 O GLY A 34 -0.271 5.590 10.576 1.00 72.25 O ATOM 0 H GLY A 34 2.429 4.578 12.706 1.00 62.22 H new ATOM 0 HA2 GLY A 34 2.082 6.256 11.223 1.00 11.55 H new ATOM 0 HA3 GLY A 34 2.819 5.308 9.945 1.00 11.55 H new ATOM 495 N CYS A 35 0.661 4.020 9.261 1.00 72.13 N ATOM 496 CA CYS A 35 -0.599 3.640 8.633 1.00 11.21 C ATOM 497 C CYS A 35 -1.285 2.526 9.419 1.00 5.44 C ATOM 498 O CYS A 35 -2.505 2.525 9.577 1.00 21.44 O ATOM 499 CB CYS A 35 -0.359 3.188 7.191 1.00 1.23 C ATOM 500 SG CYS A 35 -1.112 4.273 5.937 1.00 50.23 S ATOM 0 H CYS A 35 1.472 3.498 8.929 1.00 72.13 H new ATOM 0 HA CYS A 35 -1.251 4.513 8.629 1.00 11.21 H new ATOM 0 HB2 CYS A 35 0.715 3.135 7.012 1.00 1.23 H new ATOM 0 HB3 CYS A 35 -0.753 2.179 7.067 1.00 1.23 H new ATOM 505 N ALA A 36 -0.490 1.581 9.910 1.00 21.14 N ATOM 506 CA ALA A 36 -1.019 0.463 10.682 1.00 40.20 C ATOM 507 C ALA A 36 -1.609 0.940 12.005 1.00 61.20 C ATOM 508 O ALA A 36 -2.607 0.399 12.482 1.00 75.10 O ATOM 509 CB ALA A 36 0.070 -0.570 10.929 1.00 3.13 C ATOM 0 H ALA A 36 0.522 1.567 9.787 1.00 21.14 H new ATOM 0 HA ALA A 36 -1.819 0.000 10.104 1.00 40.20 H new ATOM 0 HB1 ALA A 36 -0.339 -1.399 11.506 1.00 3.13 H new ATOM 0 HB2 ALA A 36 0.442 -0.942 9.974 1.00 3.13 H new ATOM 0 HB3 ALA A 36 0.888 -0.111 11.483 1.00 3.13 H new ATOM 515 N LEU A 37 -0.986 1.954 12.594 1.00 45.31 N ATOM 516 CA LEU A 37 -1.449 2.504 13.863 1.00 23.24 C ATOM 517 C LEU A 37 -2.667 3.398 13.657 1.00 0.35 C ATOM 518 O LEU A 37 -3.667 3.275 14.365 1.00 5.33 O ATOM 519 CB LEU A 37 -0.328 3.297 14.538 1.00 62.32 C ATOM 520 CG LEU A 37 -0.478 3.524 16.042 1.00 22.14 C ATOM 521 CD1 LEU A 37 -0.574 2.195 16.776 1.00 41.20 C ATOM 522 CD2 LEU A 37 0.686 4.347 16.576 1.00 34.11 C ATOM 0 H LEU A 37 -0.158 2.412 12.213 1.00 45.31 H new ATOM 0 HA LEU A 37 -1.736 1.673 14.507 1.00 23.24 H new ATOM 0 HB2 LEU A 37 0.614 2.778 14.361 1.00 62.32 H new ATOM 0 HB3 LEU A 37 -0.253 4.269 14.050 1.00 62.32 H new ATOM 0 HG LEU A 37 -1.400 4.079 16.216 1.00 22.14 H new ATOM 0 HD11 LEU A 37 -0.680 2.377 17.845 1.00 41.20 H new ATOM 0 HD12 LEU A 37 -1.440 1.641 16.414 1.00 41.20 H new ATOM 0 HD13 LEU A 37 0.330 1.613 16.595 1.00 41.20 H new ATOM 0 HD21 LEU A 37 0.563 4.499 17.648 1.00 34.11 H new ATOM 0 HD22 LEU A 37 1.621 3.819 16.390 1.00 34.11 H new ATOM 0 HD23 LEU A 37 0.709 5.314 16.073 1.00 34.11 H new ATOM 534 N SER A 38 -2.577 4.297 12.682 1.00 22.12 N ATOM 535 CA SER A 38 -3.671 5.213 12.384 1.00 51.43 C ATOM 536 C SER A 38 -4.917 4.448 11.949 1.00 14.14 C ATOM 537 O SER A 38 -6.042 4.845 12.254 1.00 53.42 O ATOM 538 CB SER A 38 -3.256 6.198 11.289 1.00 63.33 C ATOM 539 OG SER A 38 -4.387 6.704 10.602 1.00 72.32 O ATOM 0 H SER A 38 -1.758 4.410 12.085 1.00 22.12 H new ATOM 0 HA SER A 38 -3.905 5.768 13.293 1.00 51.43 H new ATOM 0 HB2 SER A 38 -2.696 7.022 11.730 1.00 63.33 H new ATOM 0 HB3 SER A 38 -2.590 5.702 10.583 1.00 63.33 H new ATOM 0 HG SER A 38 -4.095 7.332 9.909 1.00 72.32 H new ATOM 545 N LYS A 39 -4.709 3.347 11.235 1.00 0.13 N ATOM 546 CA LYS A 39 -5.814 2.523 10.759 1.00 45.24 C ATOM 547 C LYS A 39 -6.265 1.542 11.836 1.00 50.31 C ATOM 548 O LYS A 39 -7.431 1.150 11.882 1.00 30.42 O ATOM 549 CB LYS A 39 -5.400 1.759 9.499 1.00 70.11 C ATOM 550 CG LYS A 39 -5.265 2.640 8.269 1.00 0.55 C ATOM 551 CD LYS A 39 -4.457 1.957 7.179 1.00 5.24 C ATOM 552 CE LYS A 39 -5.287 0.923 6.435 1.00 51.35 C ATOM 553 NZ LYS A 39 -4.497 0.234 5.377 1.00 23.25 N ATOM 0 H LYS A 39 -3.785 3.004 10.973 1.00 0.13 H new ATOM 0 HA LYS A 39 -6.649 3.181 10.520 1.00 45.24 H new ATOM 0 HB2 LYS A 39 -4.449 1.259 9.684 1.00 70.11 H new ATOM 0 HB3 LYS A 39 -6.136 0.980 9.299 1.00 70.11 H new ATOM 0 HG2 LYS A 39 -6.256 2.888 7.888 1.00 0.55 H new ATOM 0 HG3 LYS A 39 -4.785 3.579 8.544 1.00 0.55 H new ATOM 0 HD2 LYS A 39 -4.089 2.704 6.476 1.00 5.24 H new ATOM 0 HD3 LYS A 39 -3.584 1.476 7.619 1.00 5.24 H new ATOM 0 HE2 LYS A 39 -5.668 0.186 7.142 1.00 51.35 H new ATOM 0 HE3 LYS A 39 -6.152 1.408 5.984 1.00 51.35 H new ATOM 0 HZ1 LYS A 39 -5.098 -0.463 4.893 1.00 23.25 H new ATOM 0 HZ2 LYS A 39 -4.155 0.934 4.688 1.00 23.25 H new ATOM 0 HZ3 LYS A 39 -3.685 -0.251 5.810 1.00 23.25 H new ATOM 567 N TYR A 40 -5.336 1.152 12.701 1.00 64.43 N ATOM 568 CA TYR A 40 -5.638 0.216 13.777 1.00 32.22 C ATOM 569 C TYR A 40 -6.849 0.682 14.580 1.00 2.00 C ATOM 570 O TYR A 40 -7.719 -0.114 14.933 1.00 31.01 O ATOM 571 CB TYR A 40 -4.429 0.060 14.701 1.00 41.02 C ATOM 572 CG TYR A 40 -4.772 -0.518 16.055 1.00 21.12 C ATOM 573 CD1 TYR A 40 -5.155 -1.847 16.189 1.00 55.24 C ATOM 574 CD2 TYR A 40 -4.711 0.264 17.202 1.00 54.52 C ATOM 575 CE1 TYR A 40 -5.470 -2.379 17.424 1.00 55.31 C ATOM 576 CE2 TYR A 40 -5.023 -0.259 18.441 1.00 32.45 C ATOM 577 CZ TYR A 40 -5.403 -1.581 18.547 1.00 24.33 C ATOM 578 OH TYR A 40 -5.714 -2.108 19.780 1.00 53.12 O ATOM 0 H TYR A 40 -4.367 1.470 12.678 1.00 64.43 H new ATOM 0 HA TYR A 40 -5.871 -0.750 13.329 1.00 32.22 H new ATOM 0 HB2 TYR A 40 -3.693 -0.582 14.217 1.00 41.02 H new ATOM 0 HB3 TYR A 40 -3.960 1.034 14.839 1.00 41.02 H new ATOM 0 HD1 TYR A 40 -5.207 -2.475 15.312 1.00 55.24 H new ATOM 0 HD2 TYR A 40 -4.414 1.299 17.123 1.00 54.52 H new ATOM 0 HE1 TYR A 40 -5.767 -3.414 17.510 1.00 55.31 H new ATOM 0 HE2 TYR A 40 -4.970 0.363 19.322 1.00 32.45 H new ATOM 0 HH TYR A 40 -6.686 -2.103 19.902 1.00 53.12 H new ATOM 588 N LYS A 41 -6.898 1.979 14.865 1.00 63.11 N ATOM 589 CA LYS A 41 -8.001 2.555 15.624 1.00 31.02 C ATOM 590 C LYS A 41 -9.343 2.189 14.997 1.00 44.20 C ATOM 591 O LYS A 41 -10.367 2.147 15.679 1.00 53.14 O ATOM 592 CB LYS A 41 -7.858 4.077 15.696 1.00 21.14 C ATOM 593 CG LYS A 41 -8.528 4.694 16.912 1.00 73.14 C ATOM 594 CD LYS A 41 -8.862 6.158 16.681 1.00 4.42 C ATOM 595 CE LYS A 41 -10.077 6.587 17.489 1.00 3.32 C ATOM 596 NZ LYS A 41 -9.790 7.782 18.330 1.00 1.42 N ATOM 0 H LYS A 41 -6.186 2.652 14.581 1.00 63.11 H new ATOM 0 HA LYS A 41 -7.968 2.145 16.633 1.00 31.02 H new ATOM 0 HB2 LYS A 41 -6.799 4.334 15.706 1.00 21.14 H new ATOM 0 HB3 LYS A 41 -8.284 4.517 14.794 1.00 21.14 H new ATOM 0 HG2 LYS A 41 -9.440 4.144 17.144 1.00 73.14 H new ATOM 0 HG3 LYS A 41 -7.871 4.602 17.777 1.00 73.14 H new ATOM 0 HD2 LYS A 41 -8.006 6.775 16.954 1.00 4.42 H new ATOM 0 HD3 LYS A 41 -9.051 6.326 15.621 1.00 4.42 H new ATOM 0 HE2 LYS A 41 -10.903 6.809 16.813 1.00 3.32 H new ATOM 0 HE3 LYS A 41 -10.399 5.763 18.126 1.00 3.32 H new ATOM 0 HZ1 LYS A 41 -10.643 8.043 18.865 1.00 1.42 H new ATOM 0 HZ2 LYS A 41 -9.019 7.563 18.993 1.00 1.42 H new ATOM 0 HZ3 LYS A 41 -9.508 8.576 17.720 1.00 1.42 H new ATOM 610 N CYS A 42 -9.329 1.924 13.695 1.00 31.10 N ATOM 611 CA CYS A 42 -10.544 1.560 12.976 1.00 41.45 C ATOM 612 C CYS A 42 -10.622 0.051 12.768 1.00 61.32 C ATOM 613 O CYS A 42 -11.687 -0.550 12.906 1.00 51.01 O ATOM 614 CB CYS A 42 -10.594 2.276 11.624 1.00 74.51 C ATOM 615 SG CYS A 42 -11.062 1.199 10.230 1.00 1.44 S ATOM 0 H CYS A 42 -8.490 1.955 13.116 1.00 31.10 H new ATOM 0 HA CYS A 42 -11.399 1.870 13.577 1.00 41.45 H new ATOM 0 HB2 CYS A 42 -11.305 3.100 11.687 1.00 74.51 H new ATOM 0 HB3 CYS A 42 -9.617 2.713 11.420 1.00 74.51 H new ATOM 620 N GLN A 43 -9.486 -0.555 12.436 1.00 53.22 N ATOM 621 CA GLN A 43 -9.426 -1.994 12.209 1.00 55.12 C ATOM 622 C GLN A 43 -10.060 -2.755 13.369 1.00 41.21 C ATOM 623 O GLN A 43 -10.865 -3.662 13.163 1.00 50.21 O ATOM 624 CB GLN A 43 -7.976 -2.442 12.021 1.00 71.13 C ATOM 625 CG GLN A 43 -7.631 -2.798 10.584 1.00 62.22 C ATOM 626 CD GLN A 43 -6.931 -4.138 10.467 1.00 51.14 C ATOM 627 OE1 GLN A 43 -5.781 -4.215 10.033 1.00 53.04 O ATOM 628 NE2 GLN A 43 -7.623 -5.203 10.854 1.00 23.21 N ATOM 0 H GLN A 43 -8.595 -0.072 12.318 1.00 53.22 H new ATOM 0 HA GLN A 43 -9.988 -2.217 11.302 1.00 55.12 H new ATOM 0 HB2 GLN A 43 -7.312 -1.646 12.359 1.00 71.13 H new ATOM 0 HB3 GLN A 43 -7.786 -3.307 12.656 1.00 71.13 H new ATOM 0 HG2 GLN A 43 -8.544 -2.816 9.989 1.00 62.22 H new ATOM 0 HG3 GLN A 43 -6.992 -2.021 10.164 1.00 62.22 H new ATOM 0 HE21 GLN A 43 -8.573 -5.093 11.207 1.00 23.21 H new ATOM 0 HE22 GLN A 43 -7.204 -6.131 10.798 1.00 23.21 H new ATOM 637 N ASN A 44 -9.690 -2.379 14.589 1.00 41.01 N ATOM 638 CA ASN A 44 -10.221 -3.027 15.782 1.00 15.04 C ATOM 639 C ASN A 44 -10.179 -2.082 16.979 1.00 14.41 C ATOM 640 O ASN A 44 -9.283 -2.145 17.821 1.00 42.15 O ATOM 641 CB ASN A 44 -9.429 -4.298 16.094 1.00 4.10 C ATOM 642 CG ASN A 44 -9.430 -5.279 14.937 1.00 11.53 C ATOM 643 OD1 ASN A 44 -8.456 -5.376 14.190 1.00 15.21 O ATOM 644 ND2 ASN A 44 -10.527 -6.011 14.784 1.00 31.14 N ATOM 0 H ASN A 44 -9.025 -1.629 14.777 1.00 41.01 H new ATOM 0 HA ASN A 44 -11.260 -3.293 15.588 1.00 15.04 H new ATOM 0 HB2 ASN A 44 -8.401 -4.031 16.340 1.00 4.10 H new ATOM 0 HB3 ASN A 44 -9.853 -4.780 16.975 1.00 4.10 H new ATOM 0 HD21 ASN A 44 -10.587 -6.688 14.023 1.00 31.14 H new ATOM 0 HD22 ASN A 44 -11.310 -5.897 15.427 1.00 31.14 H new ATOM 651 N PRO A 45 -11.172 -1.183 17.059 1.00 74.52 N ATOM 652 CA PRO A 45 -11.272 -0.208 18.149 1.00 72.41 C ATOM 653 C PRO A 45 -11.625 -0.862 19.481 1.00 45.12 C ATOM 654 O PRO A 45 -11.610 -0.211 20.525 1.00 73.52 O ATOM 655 CB PRO A 45 -12.401 0.719 17.693 1.00 75.10 C ATOM 656 CG PRO A 45 -13.230 -0.115 16.778 1.00 52.11 C ATOM 657 CD PRO A 45 -12.275 -1.051 16.091 1.00 25.13 C ATOM 0 HA PRO A 45 -10.326 0.304 18.326 1.00 72.41 H new ATOM 0 HB2 PRO A 45 -12.985 1.077 18.540 1.00 75.10 H new ATOM 0 HB3 PRO A 45 -12.009 1.598 17.181 1.00 75.10 H new ATOM 0 HG2 PRO A 45 -13.987 -0.669 17.333 1.00 52.11 H new ATOM 0 HG3 PRO A 45 -13.757 0.506 16.053 1.00 52.11 H new ATOM 0 HD2 PRO A 45 -12.740 -2.014 15.877 1.00 25.13 H new ATOM 0 HD3 PRO A 45 -11.929 -0.646 15.140 1.00 25.13 H new ATOM 665 N ASN A 46 -11.940 -2.152 19.436 1.00 31.34 N ATOM 666 CA ASN A 46 -12.296 -2.894 20.641 1.00 53.23 C ATOM 667 C ASN A 46 -11.152 -3.802 21.079 1.00 65.44 C ATOM 668 O ASN A 46 -11.095 -4.237 22.230 1.00 43.35 O ATOM 669 CB ASN A 46 -13.558 -3.725 20.399 1.00 42.15 C ATOM 670 CG ASN A 46 -13.548 -4.409 19.045 1.00 34.33 C ATOM 671 OD1 ASN A 46 -12.615 -5.141 18.714 1.00 52.43 O ATOM 672 ND2 ASN A 46 -14.590 -4.174 18.256 1.00 32.12 N ATOM 0 H ASN A 46 -11.956 -2.705 18.579 1.00 31.34 H new ATOM 0 HA ASN A 46 -12.490 -2.175 21.437 1.00 53.23 H new ATOM 0 HB2 ASN A 46 -13.650 -4.477 21.182 1.00 42.15 H new ATOM 0 HB3 ASN A 46 -14.434 -3.080 20.471 1.00 42.15 H new ATOM 0 HD21 ASN A 46 -14.640 -4.607 17.334 1.00 32.12 H new ATOM 0 HD22 ASN A 46 -15.341 -3.560 18.572 1.00 32.12 H new ATOM 679 N HIS A 47 -10.241 -4.086 20.153 1.00 44.52 N ATOM 680 CA HIS A 47 -9.096 -4.942 20.443 1.00 1.43 C ATOM 681 C HIS A 47 -7.924 -4.121 20.973 1.00 40.52 C ATOM 682 O HIS A 47 -7.925 -2.893 20.886 1.00 72.23 O ATOM 683 CB HIS A 47 -8.673 -5.706 19.189 1.00 45.14 C ATOM 684 CG HIS A 47 -9.700 -6.685 18.708 1.00 4.44 C ATOM 685 ND1 HIS A 47 -10.755 -7.111 19.487 1.00 51.43 N ATOM 686 CD2 HIS A 47 -9.830 -7.320 17.520 1.00 24.14 C ATOM 687 CE1 HIS A 47 -11.489 -7.967 18.799 1.00 61.01 C ATOM 688 NE2 HIS A 47 -10.949 -8.111 17.602 1.00 30.21 N ATOM 0 H HIS A 47 -10.274 -3.736 19.196 1.00 44.52 H new ATOM 0 HA HIS A 47 -9.393 -5.656 21.211 1.00 1.43 H new ATOM 0 HB2 HIS A 47 -8.463 -4.992 18.393 1.00 45.14 H new ATOM 0 HB3 HIS A 47 -7.744 -6.238 19.394 1.00 45.14 H new ATOM 0 HD2 HIS A 47 -9.175 -7.223 16.667 1.00 24.14 H new ATOM 0 HE1 HIS A 47 -12.379 -8.465 19.155 1.00 61.01 H new ATOM 0 HE2 HIS A 47 -11.306 -8.712 16.859 1.00 30.21 H new ATOM 696 N GLU A 48 -6.927 -4.807 21.522 1.00 63.11 N ATOM 697 CA GLU A 48 -5.750 -4.140 22.067 1.00 71.04 C ATOM 698 C GLU A 48 -4.480 -4.625 21.374 1.00 60.33 C ATOM 699 O GLU A 48 -4.186 -5.821 21.357 1.00 3.33 O ATOM 700 CB GLU A 48 -5.648 -4.387 23.573 1.00 13.23 C ATOM 701 CG GLU A 48 -5.017 -3.235 24.337 1.00 25.33 C ATOM 702 CD GLU A 48 -4.744 -3.578 25.789 1.00 62.30 C ATOM 703 OE1 GLU A 48 -5.113 -4.692 26.216 1.00 72.15 O ATOM 704 OE2 GLU A 48 -4.160 -2.732 26.498 1.00 32.03 O ATOM 0 H GLU A 48 -6.910 -5.824 21.601 1.00 63.11 H new ATOM 0 HA GLU A 48 -5.855 -3.070 21.888 1.00 71.04 H new ATOM 0 HB2 GLU A 48 -6.646 -4.572 23.971 1.00 13.23 H new ATOM 0 HB3 GLU A 48 -5.063 -5.290 23.746 1.00 13.23 H new ATOM 0 HG2 GLU A 48 -4.083 -2.951 23.853 1.00 25.33 H new ATOM 0 HG3 GLU A 48 -5.676 -2.368 24.290 1.00 25.33 H new ATOM 711 N LYS A 49 -3.731 -3.689 20.802 1.00 63.04 N ATOM 712 CA LYS A 49 -2.492 -4.018 20.107 1.00 24.43 C ATOM 713 C LYS A 49 -1.486 -4.656 21.061 1.00 12.31 C ATOM 714 O LYS A 49 -1.257 -4.155 22.163 1.00 60.10 O ATOM 715 CB LYS A 49 -1.887 -2.762 19.477 1.00 63.14 C ATOM 716 CG LYS A 49 -1.341 -2.986 18.077 1.00 74.42 C ATOM 717 CD LYS A 49 -1.356 -1.705 17.261 1.00 43.22 C ATOM 718 CE LYS A 49 -0.080 -1.547 16.448 1.00 63.31 C ATOM 719 NZ LYS A 49 -0.335 -0.890 15.137 1.00 51.35 N ATOM 0 H LYS A 49 -3.961 -2.695 20.806 1.00 63.04 H new ATOM 0 HA LYS A 49 -2.726 -4.735 19.320 1.00 24.43 H new ATOM 0 HB2 LYS A 49 -2.647 -1.982 19.441 1.00 63.14 H new ATOM 0 HB3 LYS A 49 -1.084 -2.396 20.117 1.00 63.14 H new ATOM 0 HG2 LYS A 49 -0.322 -3.367 18.140 1.00 74.42 H new ATOM 0 HG3 LYS A 49 -1.935 -3.747 17.571 1.00 74.42 H new ATOM 0 HD2 LYS A 49 -2.217 -1.708 16.592 1.00 43.22 H new ATOM 0 HD3 LYS A 49 -1.473 -0.850 17.927 1.00 43.22 H new ATOM 0 HE2 LYS A 49 0.641 -0.958 17.015 1.00 63.31 H new ATOM 0 HE3 LYS A 49 0.368 -2.527 16.282 1.00 63.31 H new ATOM 0 HZ1 LYS A 49 0.482 -0.299 14.880 1.00 51.35 H new ATOM 0 HZ2 LYS A 49 -0.480 -1.616 14.407 1.00 51.35 H new ATOM 0 HZ3 LYS A 49 -1.185 -0.294 15.207 1.00 51.35 H new ATOM 733 N LEU A 50 -0.888 -5.761 20.631 1.00 71.02 N ATOM 734 CA LEU A 50 0.095 -6.466 21.446 1.00 33.14 C ATOM 735 C LEU A 50 1.511 -6.021 21.098 1.00 64.01 C ATOM 736 O LEU A 50 1.864 -5.900 19.926 1.00 64.14 O ATOM 737 CB LEU A 50 -0.040 -7.977 21.250 1.00 72.11 C ATOM 738 CG LEU A 50 -1.467 -8.526 21.223 1.00 12.24 C ATOM 739 CD1 LEU A 50 -1.454 -10.044 21.144 1.00 22.42 C ATOM 740 CD2 LEU A 50 -2.240 -8.061 22.449 1.00 52.41 C ATOM 0 H LEU A 50 -1.067 -6.188 19.722 1.00 71.02 H new ATOM 0 HA LEU A 50 -0.095 -6.223 22.491 1.00 33.14 H new ATOM 0 HB2 LEU A 50 0.449 -8.247 20.314 1.00 72.11 H new ATOM 0 HB3 LEU A 50 0.505 -8.477 22.051 1.00 72.11 H new ATOM 0 HG LEU A 50 -1.967 -8.141 20.334 1.00 12.24 H new ATOM 0 HD11 LEU A 50 -2.478 -10.416 21.126 1.00 22.42 H new ATOM 0 HD12 LEU A 50 -0.938 -10.357 20.236 1.00 22.42 H new ATOM 0 HD13 LEU A 50 -0.936 -10.449 22.013 1.00 22.42 H new ATOM 0 HD21 LEU A 50 -3.253 -8.461 22.413 1.00 52.41 H new ATOM 0 HD22 LEU A 50 -1.741 -8.417 23.350 1.00 52.41 H new ATOM 0 HD23 LEU A 50 -2.280 -6.972 22.462 1.00 52.41 H new ATOM 752 N GLY A 51 2.320 -5.780 22.125 1.00 24.44 N ATOM 753 CA GLY A 51 3.690 -5.354 21.907 1.00 42.51 C ATOM 754 C GLY A 51 4.691 -6.211 22.656 1.00 10.53 C ATOM 755 O GLY A 51 5.901 -6.020 22.528 1.00 33.13 O ATOM 0 H GLY A 51 2.051 -5.872 23.105 1.00 24.44 H new ATOM 0 HA2 GLY A 51 3.913 -5.389 20.841 1.00 42.51 H new ATOM 0 HA3 GLY A 51 3.799 -4.316 22.221 1.00 42.51 H new ATOM 759 N TYR A 52 4.187 -7.156 23.442 1.00 51.32 N ATOM 760 CA TYR A 52 5.045 -8.042 24.218 1.00 23.42 C ATOM 761 C TYR A 52 4.373 -9.394 24.441 1.00 2.31 C ATOM 762 O TYR A 52 4.005 -9.741 25.564 1.00 50.40 O ATOM 763 CB TYR A 52 5.390 -7.403 25.565 1.00 74.24 C ATOM 764 CG TYR A 52 6.545 -8.072 26.275 1.00 40.15 C ATOM 765 CD1 TYR A 52 7.704 -8.412 25.589 1.00 63.53 C ATOM 766 CD2 TYR A 52 6.478 -8.362 27.632 1.00 74.13 C ATOM 767 CE1 TYR A 52 8.762 -9.024 26.233 1.00 31.13 C ATOM 768 CE2 TYR A 52 7.531 -8.972 28.285 1.00 70.31 C ATOM 769 CZ TYR A 52 8.671 -9.302 27.581 1.00 13.23 C ATOM 770 OH TYR A 52 9.723 -9.910 28.227 1.00 14.33 O ATOM 0 H TYR A 52 3.188 -7.328 23.558 1.00 51.32 H new ATOM 0 HA TYR A 52 5.964 -8.202 23.654 1.00 23.42 H new ATOM 0 HB2 TYR A 52 5.631 -6.352 25.408 1.00 74.24 H new ATOM 0 HB3 TYR A 52 4.511 -7.435 26.209 1.00 74.24 H new ATOM 0 HD1 TYR A 52 7.779 -8.194 24.534 1.00 63.53 H new ATOM 0 HD2 TYR A 52 5.587 -8.106 28.186 1.00 74.13 H new ATOM 0 HE1 TYR A 52 9.655 -9.283 25.684 1.00 31.13 H new ATOM 0 HE2 TYR A 52 7.463 -9.190 29.341 1.00 70.31 H new ATOM 0 HH TYR A 52 9.498 -10.034 29.173 1.00 14.33 H new ATOM 780 N THR A 53 4.217 -10.155 23.362 1.00 15.42 N ATOM 781 CA THR A 53 3.589 -11.468 23.438 1.00 52.24 C ATOM 782 C THR A 53 4.363 -12.495 22.620 1.00 61.12 C ATOM 783 O THR A 53 5.042 -12.149 21.652 1.00 23.25 O ATOM 784 CB THR A 53 2.132 -11.424 22.939 1.00 42.42 C ATOM 785 OG1 THR A 53 1.957 -10.327 22.035 1.00 70.14 O ATOM 786 CG2 THR A 53 1.165 -11.285 24.105 1.00 71.53 C ATOM 0 H THR A 53 4.517 -9.884 22.425 1.00 15.42 H new ATOM 0 HA THR A 53 3.597 -11.762 24.488 1.00 52.24 H new ATOM 0 HB THR A 53 1.920 -12.359 22.421 1.00 42.42 H new ATOM 0 HG1 THR A 53 2.642 -10.367 21.335 1.00 70.14 H new ATOM 0 HG21 THR A 53 0.143 -11.256 23.728 1.00 71.53 H new ATOM 0 HG22 THR A 53 1.280 -12.136 24.777 1.00 71.53 H new ATOM 0 HG23 THR A 53 1.378 -10.363 24.647 1.00 71.53 H new ATOM 794 N HIS A 54 4.256 -13.760 23.013 1.00 23.33 N ATOM 795 CA HIS A 54 4.946 -14.839 22.315 1.00 43.01 C ATOM 796 C HIS A 54 4.531 -14.889 20.848 1.00 60.24 C ATOM 797 O HIS A 54 5.254 -15.422 20.007 1.00 43.23 O ATOM 798 CB HIS A 54 4.651 -16.180 22.987 1.00 64.54 C ATOM 799 CG HIS A 54 5.875 -17.008 23.234 1.00 71.21 C ATOM 800 ND1 HIS A 54 6.088 -17.706 24.404 1.00 13.32 N ATOM 801 CD2 HIS A 54 6.953 -17.249 22.452 1.00 25.45 C ATOM 802 CE1 HIS A 54 7.245 -18.339 24.333 1.00 41.33 C ATOM 803 NE2 HIS A 54 7.790 -18.079 23.158 1.00 3.40 N ATOM 0 H HIS A 54 3.698 -14.063 23.811 1.00 23.33 H new ATOM 0 HA HIS A 54 6.017 -14.645 22.365 1.00 43.01 H new ATOM 0 HB2 HIS A 54 4.147 -15.998 23.937 1.00 64.54 H new ATOM 0 HB3 HIS A 54 3.959 -16.746 22.363 1.00 64.54 H new ATOM 0 HD2 HIS A 54 7.124 -16.861 21.459 1.00 25.45 H new ATOM 0 HE1 HIS A 54 7.673 -18.963 25.104 1.00 41.33 H new ATOM 0 HE2 HIS A 54 8.687 -18.436 22.828 1.00 3.40 H new ATOM 811 N GLU A 55 3.362 -14.332 20.549 1.00 13.30 N ATOM 812 CA GLU A 55 2.851 -14.315 19.183 1.00 34.14 C ATOM 813 C GLU A 55 3.530 -13.223 18.362 1.00 75.13 C ATOM 814 O GLU A 55 3.447 -13.213 17.133 1.00 10.21 O ATOM 815 CB GLU A 55 1.336 -14.100 19.185 1.00 73.22 C ATOM 816 CG GLU A 55 0.895 -12.881 19.976 1.00 14.35 C ATOM 817 CD GLU A 55 -0.021 -11.969 19.182 1.00 22.33 C ATOM 818 OE1 GLU A 55 -1.098 -12.435 18.756 1.00 41.04 O ATOM 819 OE2 GLU A 55 0.341 -10.790 18.988 1.00 54.31 O ATOM 0 H GLU A 55 2.751 -13.887 21.234 1.00 13.30 H new ATOM 0 HA GLU A 55 3.073 -15.280 18.727 1.00 34.14 H new ATOM 0 HB2 GLU A 55 0.991 -13.999 18.156 1.00 73.22 H new ATOM 0 HB3 GLU A 55 0.853 -14.985 19.598 1.00 73.22 H new ATOM 0 HG2 GLU A 55 0.382 -13.206 20.881 1.00 14.35 H new ATOM 0 HG3 GLU A 55 1.775 -12.320 20.292 1.00 14.35 H new ATOM 826 N CYS A 56 4.200 -12.305 19.049 1.00 42.53 N ATOM 827 CA CYS A 56 4.893 -11.207 18.385 1.00 50.11 C ATOM 828 C CYS A 56 6.323 -11.603 18.028 1.00 11.43 C ATOM 829 O CYS A 56 7.117 -10.770 17.593 1.00 3.33 O ATOM 830 CB CYS A 56 4.904 -9.967 19.281 1.00 53.21 C ATOM 831 SG CYS A 56 3.410 -8.934 19.139 1.00 34.23 S ATOM 0 H CYS A 56 4.278 -12.299 20.066 1.00 42.53 H new ATOM 0 HA CYS A 56 4.358 -10.977 17.464 1.00 50.11 H new ATOM 0 HB2 CYS A 56 5.018 -10.282 20.318 1.00 53.21 H new ATOM 0 HB3 CYS A 56 5.776 -9.362 19.035 1.00 53.21 H new ATOM 836 N GLU A 57 6.642 -12.879 18.216 1.00 60.52 N ATOM 837 CA GLU A 57 7.976 -13.385 17.914 1.00 1.03 C ATOM 838 C GLU A 57 8.397 -12.999 16.499 1.00 3.23 C ATOM 839 O GLU A 57 9.540 -12.605 16.267 1.00 13.11 O ATOM 840 CB GLU A 57 8.017 -14.906 18.073 1.00 22.31 C ATOM 841 CG GLU A 57 9.378 -15.513 17.776 1.00 43.23 C ATOM 842 CD GLU A 57 9.967 -16.239 18.970 1.00 40.51 C ATOM 843 OE1 GLU A 57 9.440 -17.311 19.332 1.00 21.00 O ATOM 844 OE2 GLU A 57 10.956 -15.733 19.542 1.00 34.20 O ATOM 0 H GLU A 57 5.996 -13.581 18.576 1.00 60.52 H new ATOM 0 HA GLU A 57 8.675 -12.934 18.618 1.00 1.03 H new ATOM 0 HB2 GLU A 57 7.728 -15.164 19.092 1.00 22.31 H new ATOM 0 HB3 GLU A 57 7.277 -15.352 17.409 1.00 22.31 H new ATOM 0 HG2 GLU A 57 9.287 -16.208 16.942 1.00 43.23 H new ATOM 0 HG3 GLU A 57 10.062 -14.725 17.461 1.00 43.23 H new ATOM 851 N GLU A 58 7.466 -13.116 15.558 1.00 12.31 N ATOM 852 CA GLU A 58 7.741 -12.780 14.166 1.00 20.20 C ATOM 853 C GLU A 58 8.042 -11.292 14.014 1.00 3.13 C ATOM 854 O GLU A 58 8.781 -10.886 13.118 1.00 3.31 O ATOM 855 CB GLU A 58 6.553 -13.164 13.281 1.00 22.13 C ATOM 856 CG GLU A 58 6.895 -14.192 12.216 1.00 32.41 C ATOM 857 CD GLU A 58 6.527 -15.604 12.629 1.00 21.42 C ATOM 858 OE1 GLU A 58 5.392 -15.804 13.110 1.00 21.45 O ATOM 859 OE2 GLU A 58 7.374 -16.509 12.472 1.00 54.33 O ATOM 0 H GLU A 58 6.515 -13.441 15.734 1.00 12.31 H new ATOM 0 HA GLU A 58 8.618 -13.344 13.850 1.00 20.20 H new ATOM 0 HB2 GLU A 58 5.754 -13.557 13.910 1.00 22.13 H new ATOM 0 HB3 GLU A 58 6.166 -12.267 12.797 1.00 22.13 H new ATOM 0 HG2 GLU A 58 6.374 -13.940 11.292 1.00 32.41 H new ATOM 0 HG3 GLU A 58 7.963 -14.147 12.002 1.00 32.41 H new ATOM 866 N ALA A 59 7.464 -10.484 14.897 1.00 74.21 N ATOM 867 CA ALA A 59 7.671 -9.042 14.863 1.00 54.22 C ATOM 868 C ALA A 59 9.152 -8.697 14.977 1.00 14.23 C ATOM 869 O ALA A 59 9.592 -7.647 14.508 1.00 71.13 O ATOM 870 CB ALA A 59 6.882 -8.369 15.977 1.00 43.02 C ATOM 0 H ALA A 59 6.849 -10.804 15.645 1.00 74.21 H new ATOM 0 HA ALA A 59 7.312 -8.671 13.903 1.00 54.22 H new ATOM 0 HB1 ALA A 59 7.046 -7.292 15.940 1.00 43.02 H new ATOM 0 HB2 ALA A 59 5.820 -8.579 15.849 1.00 43.02 H new ATOM 0 HB3 ALA A 59 7.214 -8.753 16.941 1.00 43.02 H new ATOM 876 N ILE A 60 9.915 -9.586 15.604 1.00 15.22 N ATOM 877 CA ILE A 60 11.346 -9.375 15.779 1.00 1.55 C ATOM 878 C ILE A 60 12.033 -9.127 14.441 1.00 62.12 C ATOM 879 O ILE A 60 12.848 -8.214 14.308 1.00 42.11 O ATOM 880 CB ILE A 60 12.012 -10.579 16.471 1.00 43.41 C ATOM 881 CG1 ILE A 60 11.391 -10.811 17.850 1.00 42.41 C ATOM 882 CG2 ILE A 60 13.513 -10.357 16.590 1.00 32.33 C ATOM 883 CD1 ILE A 60 11.854 -12.088 18.514 1.00 62.40 C ATOM 0 H ILE A 60 9.566 -10.459 15.999 1.00 15.22 H new ATOM 0 HA ILE A 60 11.460 -8.494 16.411 1.00 1.55 H new ATOM 0 HB ILE A 60 11.843 -11.468 15.864 1.00 43.41 H new ATOM 0 HG12 ILE A 60 11.634 -9.967 18.495 1.00 42.41 H new ATOM 0 HG13 ILE A 60 10.306 -10.835 17.751 1.00 42.41 H new ATOM 0 HG21 ILE A 60 13.970 -11.216 17.081 1.00 32.33 H new ATOM 0 HG22 ILE A 60 13.943 -10.236 15.596 1.00 32.33 H new ATOM 0 HG23 ILE A 60 13.703 -9.459 17.179 1.00 32.33 H new ATOM 0 HD11 ILE A 60 11.373 -12.187 19.487 1.00 62.40 H new ATOM 0 HD12 ILE A 60 11.587 -12.940 17.889 1.00 62.40 H new ATOM 0 HD13 ILE A 60 12.936 -12.059 18.645 1.00 62.40 H new ATOM 895 N LYS A 61 11.698 -9.946 13.450 1.00 54.24 N ATOM 896 CA LYS A 61 12.279 -9.815 12.119 1.00 70.42 C ATOM 897 C LYS A 61 11.525 -8.776 11.295 1.00 5.34 C ATOM 898 O LYS A 61 12.122 -8.043 10.508 1.00 2.31 O ATOM 899 CB LYS A 61 12.260 -11.165 11.397 1.00 10.30 C ATOM 900 CG LYS A 61 10.886 -11.811 11.352 1.00 22.10 C ATOM 901 CD LYS A 61 10.886 -13.062 10.489 1.00 4.30 C ATOM 902 CE LYS A 61 10.006 -12.891 9.260 1.00 23.13 C ATOM 903 NZ LYS A 61 10.649 -13.445 8.037 1.00 71.35 N ATOM 0 H LYS A 61 11.027 -10.708 13.543 1.00 54.24 H new ATOM 0 HA LYS A 61 13.311 -9.484 12.232 1.00 70.42 H new ATOM 0 HB2 LYS A 61 12.621 -11.028 10.378 1.00 10.30 H new ATOM 0 HB3 LYS A 61 12.955 -11.843 11.893 1.00 10.30 H new ATOM 0 HG2 LYS A 61 10.569 -12.066 12.363 1.00 22.10 H new ATOM 0 HG3 LYS A 61 10.160 -11.098 10.961 1.00 22.10 H new ATOM 0 HD2 LYS A 61 11.905 -13.291 10.179 1.00 4.30 H new ATOM 0 HD3 LYS A 61 10.533 -13.910 11.076 1.00 4.30 H new ATOM 0 HE2 LYS A 61 9.050 -13.389 9.425 1.00 23.13 H new ATOM 0 HE3 LYS A 61 9.792 -11.833 9.111 1.00 23.13 H new ATOM 0 HZ1 LYS A 61 10.018 -13.309 7.221 1.00 71.35 H new ATOM 0 HZ2 LYS A 61 11.549 -12.953 7.865 1.00 71.35 H new ATOM 0 HZ3 LYS A 61 10.830 -14.461 8.170 1.00 71.35 H new ATOM 917 N ASN A 62 10.211 -8.717 11.484 1.00 21.31 N ATOM 918 CA ASN A 62 9.376 -7.766 10.759 1.00 24.30 C ATOM 919 C ASN A 62 9.737 -6.331 11.131 1.00 23.54 C ATOM 920 O ASN A 62 9.507 -5.402 10.358 1.00 21.22 O ATOM 921 CB ASN A 62 7.898 -8.025 11.054 1.00 34.23 C ATOM 922 CG ASN A 62 7.043 -7.986 9.802 1.00 34.44 C ATOM 923 OD1 ASN A 62 6.576 -6.925 9.389 1.00 53.01 O ATOM 924 ND2 ASN A 62 6.834 -9.147 9.193 1.00 75.42 N ATOM 0 H ASN A 62 9.701 -9.316 12.133 1.00 21.31 H new ATOM 0 HA ASN A 62 9.556 -7.902 9.693 1.00 24.30 H new ATOM 0 HB2 ASN A 62 7.791 -8.998 11.533 1.00 34.23 H new ATOM 0 HB3 ASN A 62 7.535 -7.279 11.762 1.00 34.23 H new ATOM 0 HD21 ASN A 62 6.266 -9.184 8.347 1.00 75.42 H new ATOM 0 HD22 ASN A 62 7.241 -10.002 9.572 1.00 75.42 H new ATOM 931 N ALA A 63 10.305 -6.160 12.321 1.00 52.52 N ATOM 932 CA ALA A 63 10.700 -4.839 12.795 1.00 61.02 C ATOM 933 C ALA A 63 12.153 -4.541 12.440 1.00 12.40 C ATOM 934 O ALA A 63 12.953 -5.441 12.187 1.00 31.51 O ATOM 935 CB ALA A 63 10.489 -4.733 14.298 1.00 63.01 C ATOM 0 H ALA A 63 10.502 -6.919 12.973 1.00 52.52 H new ATOM 0 HA ALA A 63 10.073 -4.099 12.298 1.00 61.02 H new ATOM 0 HB1 ALA A 63 10.788 -3.742 14.638 1.00 63.01 H new ATOM 0 HB2 ALA A 63 9.436 -4.894 14.530 1.00 63.01 H new ATOM 0 HB3 ALA A 63 11.091 -5.487 14.804 1.00 63.01 H new ATOM 941 N PRO A 64 12.504 -3.246 12.420 1.00 72.25 N ATOM 942 CA PRO A 64 13.862 -2.799 12.097 1.00 61.45 C ATOM 943 C PRO A 64 14.865 -3.155 13.189 1.00 34.12 C ATOM 944 O PRO A 64 14.795 -2.633 14.302 1.00 20.41 O ATOM 945 CB PRO A 64 13.717 -1.280 11.978 1.00 70.20 C ATOM 946 CG PRO A 64 12.535 -0.946 12.821 1.00 4.44 C ATOM 947 CD PRO A 64 11.602 -2.119 12.711 1.00 71.24 C ATOM 0 HA PRO A 64 14.244 -3.276 11.195 1.00 61.45 H new ATOM 0 HB2 PRO A 64 14.612 -0.768 12.331 1.00 70.20 H new ATOM 0 HB3 PRO A 64 13.563 -0.977 10.942 1.00 70.20 H new ATOM 0 HG2 PRO A 64 12.830 -0.778 13.857 1.00 4.44 H new ATOM 0 HG3 PRO A 64 12.054 -0.031 12.474 1.00 4.44 H new ATOM 0 HD2 PRO A 64 11.045 -2.278 13.635 1.00 71.24 H new ATOM 0 HD3 PRO A 64 10.869 -1.976 11.917 1.00 71.24 H new ATOM 955 N ARG A 65 15.796 -4.045 12.864 1.00 21.51 N ATOM 956 CA ARG A 65 16.812 -4.471 13.819 1.00 65.03 C ATOM 957 C ARG A 65 18.082 -3.638 13.669 1.00 11.41 C ATOM 958 O ARG A 65 18.317 -2.999 12.643 1.00 3.01 O ATOM 959 CB ARG A 65 17.137 -5.953 13.624 1.00 72.31 C ATOM 960 CG ARG A 65 16.286 -6.880 14.476 1.00 32.24 C ATOM 961 CD ARG A 65 17.039 -8.150 14.841 1.00 0.11 C ATOM 962 NE ARG A 65 16.336 -9.350 14.396 1.00 62.21 N ATOM 963 CZ ARG A 65 16.387 -9.813 13.152 1.00 52.53 C ATOM 964 NH1 ARG A 65 17.104 -9.179 12.234 1.00 12.30 N ATOM 965 NH2 ARG A 65 15.720 -10.912 12.823 1.00 13.43 N ATOM 0 H ARG A 65 15.868 -4.485 11.947 1.00 21.51 H new ATOM 0 HA ARG A 65 16.415 -4.322 14.823 1.00 65.03 H new ATOM 0 HB2 ARG A 65 17.001 -6.211 12.574 1.00 72.31 H new ATOM 0 HB3 ARG A 65 18.188 -6.120 13.859 1.00 72.31 H new ATOM 0 HG2 ARG A 65 15.981 -6.362 15.386 1.00 32.24 H new ATOM 0 HG3 ARG A 65 15.375 -7.138 13.936 1.00 32.24 H new ATOM 0 HD2 ARG A 65 18.032 -8.124 14.392 1.00 0.11 H new ATOM 0 HD3 ARG A 65 17.178 -8.191 15.921 1.00 0.11 H new ATOM 0 HE ARG A 65 15.775 -9.861 15.078 1.00 62.21 H new ATOM 0 HH11 ARG A 65 17.618 -8.334 12.482 1.00 12.30 H new ATOM 0 HH12 ARG A 65 17.141 -9.537 11.279 1.00 12.30 H new ATOM 0 HH21 ARG A 65 15.167 -11.403 13.526 1.00 13.43 H new ATOM 0 HH22 ARG A 65 15.760 -11.266 11.867 1.00 13.43 H new ATOM 979 N PRO A 66 18.920 -3.642 14.716 1.00 20.32 N ATOM 980 CA PRO A 66 20.179 -2.892 14.726 1.00 43.04 C ATOM 981 C PRO A 66 21.212 -3.481 13.771 1.00 23.11 C ATOM 982 O PRO A 66 21.163 -4.666 13.442 1.00 33.31 O ATOM 983 CB PRO A 66 20.657 -3.018 16.175 1.00 73.35 C ATOM 984 CG PRO A 66 20.030 -4.275 16.672 1.00 53.13 C ATOM 985 CD PRO A 66 18.703 -4.381 15.972 1.00 62.05 C ATOM 0 HA PRO A 66 20.042 -1.862 14.397 1.00 43.04 H new ATOM 0 HB2 PRO A 66 21.744 -3.069 16.230 1.00 73.35 H new ATOM 0 HB3 PRO A 66 20.348 -2.159 16.770 1.00 73.35 H new ATOM 0 HG2 PRO A 66 20.658 -5.138 16.451 1.00 53.13 H new ATOM 0 HG3 PRO A 66 19.899 -4.245 17.754 1.00 53.13 H new ATOM 0 HD2 PRO A 66 18.429 -5.419 15.785 1.00 62.05 H new ATOM 0 HD3 PRO A 66 17.900 -3.941 16.564 1.00 62.05 H new TER 993 PRO A 66