USER MOD reduce.3.24.130724 H: found=0, std=0, add=590, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 585 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 23 TYR OH : rot 100:sc= -2.38! USER MOD Set 1.2: A 45 TYR OH : rot 180:sc= 0.976 USER MOD Set 1.3: A 73 HIS : no HE2:sc= -5.78! C(o=-7.2!,f=-17!) USER MOD Set 2.1: A 56 TYR OH : rot -15:sc= 1 USER MOD Set 2.2: A 67 SER OG : rot -67:sc= 1.17 USER MOD Set 2.3: A 71 THR OG1 : rot 133:sc= 1.31 USER MOD Set 2.4: A 74 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.142) USER MOD Set 3.1: A 40 HIS : no HD1:sc= -1.22 K(o=-1.2,f=-3!) USER MOD Set 3.2: A 94 LYS NZ :NH3+ -173:sc= -0.0127 (180deg=0) USER MOD Set 4.1: A 25 THR OG1 : rot 180:sc= 0 USER MOD Set 4.2: A 27 SER OG : rot 180:sc= 0.0702 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0.0107 USER MOD Single : A 34 LYS NZ :NH3+ -149:sc= 2.09 (180deg=0.0502) USER MOD Single : A 35 HIS : no HD1:sc= -0.247 X(o=-0.25,f=-0.044) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -1.18 K(o=-1.2,f=-4.3!) USER MOD Single : A 46 LYS NZ :NH3+ 143:sc= -0.837 (180deg=-1.84) USER MOD Single : A 50 ASN : amide:sc= -0.0686 X(o=-0.069,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=-0.067) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ 148:sc= -0.0121 (180deg=-1.48) USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 84 TYR OH : rot 180:sc= -2.82! USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 HIS : no HD1:sc= -1.93 K(o=-1.9,f=-0.87) USER MOD Single : A 95 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 96 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 22 0.264 -5.700 4.444 1.00 0.68 N ATOM 2 CA PRO A 22 1.467 -6.528 4.387 1.00 0.81 C ATOM 3 C PRO A 22 2.609 -5.924 5.199 1.00 0.62 C ATOM 4 O PRO A 22 3.512 -6.632 5.645 1.00 0.76 O ATOM 5 CB PRO A 22 1.839 -6.533 2.899 1.00 0.95 C ATOM 6 CG PRO A 22 0.623 -6.047 2.195 1.00 0.89 C ATOM 7 CD PRO A 22 -0.042 -5.103 3.145 1.00 0.64 C ATOM 0 HA PRO A 22 1.293 -7.522 4.800 1.00 0.81 H new ATOM 0 HB2 PRO A 22 2.693 -5.885 2.704 1.00 0.95 H new ATOM 0 HB3 PRO A 22 2.115 -7.533 2.565 1.00 0.95 H new ATOM 0 HG2 PRO A 22 0.884 -5.546 1.263 1.00 0.89 H new ATOM 0 HG3 PRO A 22 -0.038 -6.875 1.938 1.00 0.89 H new ATOM 0 HD2 PRO A 22 0.356 -4.092 3.058 1.00 0.64 H new ATOM 0 HD3 PRO A 22 -1.116 -5.039 2.970 1.00 0.64 H new ATOM 15 N TYR A 23 2.556 -4.611 5.387 1.00 0.49 N ATOM 16 CA TYR A 23 3.578 -3.903 6.144 1.00 0.51 C ATOM 17 C TYR A 23 2.991 -3.245 7.389 1.00 0.77 C ATOM 18 O TYR A 23 1.851 -2.779 7.382 1.00 1.47 O ATOM 19 CB TYR A 23 4.270 -2.867 5.256 1.00 0.50 C ATOM 20 CG TYR A 23 5.148 -3.489 4.192 1.00 0.32 C ATOM 21 CD1 TYR A 23 5.955 -4.580 4.488 1.00 0.40 C ATOM 22 CD2 TYR A 23 5.163 -2.996 2.894 1.00 0.42 C ATOM 23 CE1 TYR A 23 6.753 -5.161 3.524 1.00 0.38 C ATOM 24 CE2 TYR A 23 5.958 -3.575 1.922 1.00 0.49 C ATOM 25 CZ TYR A 23 6.751 -4.657 2.244 1.00 0.32 C ATOM 26 OH TYR A 23 7.541 -5.240 1.282 1.00 0.58 O ATOM 0 H TYR A 23 1.813 -4.014 5.024 1.00 0.49 H new ATOM 0 HA TYR A 23 4.319 -4.630 6.476 1.00 0.51 H new ATOM 0 HB2 TYR A 23 3.514 -2.245 4.777 1.00 0.50 H new ATOM 0 HB3 TYR A 23 4.876 -2.209 5.879 1.00 0.50 H new ATOM 0 HD1 TYR A 23 5.958 -4.981 5.491 1.00 0.40 H new ATOM 0 HD2 TYR A 23 4.545 -2.148 2.640 1.00 0.42 H new ATOM 0 HE1 TYR A 23 7.376 -6.007 3.773 1.00 0.38 H new ATOM 0 HE2 TYR A 23 5.958 -3.182 0.916 1.00 0.49 H new ATOM 0 HH TYR A 23 6.995 -5.834 0.726 1.00 0.58 H new ATOM 36 N LYS A 24 3.794 -3.180 8.442 1.00 0.58 N ATOM 37 CA LYS A 24 3.386 -2.542 9.689 1.00 0.74 C ATOM 38 C LYS A 24 4.363 -1.432 10.045 1.00 0.46 C ATOM 39 O LYS A 24 4.053 -0.250 9.930 1.00 0.48 O ATOM 40 CB LYS A 24 3.294 -3.569 10.821 1.00 1.13 C ATOM 41 CG LYS A 24 2.152 -3.308 11.790 1.00 1.69 C ATOM 42 CD LYS A 24 0.818 -3.180 11.068 1.00 2.10 C ATOM 43 CE LYS A 24 0.307 -1.746 11.078 1.00 2.94 C ATOM 44 NZ LYS A 24 -0.953 -1.609 11.862 1.00 3.49 N ATOM 0 H LYS A 24 4.739 -3.564 8.458 1.00 0.58 H new ATOM 0 HA LYS A 24 2.396 -2.107 9.553 1.00 0.74 H new ATOM 0 HB2 LYS A 24 3.173 -4.563 10.390 1.00 1.13 H new ATOM 0 HB3 LYS A 24 4.234 -3.573 11.373 1.00 1.13 H new ATOM 0 HG2 LYS A 24 2.097 -4.120 12.515 1.00 1.69 H new ATOM 0 HG3 LYS A 24 2.352 -2.394 12.350 1.00 1.69 H new ATOM 0 HD2 LYS A 24 0.928 -3.520 10.038 1.00 2.10 H new ATOM 0 HD3 LYS A 24 0.084 -3.831 11.542 1.00 2.10 H new ATOM 0 HE2 LYS A 24 1.070 -1.092 11.500 1.00 2.94 H new ATOM 0 HE3 LYS A 24 0.135 -1.415 10.054 1.00 2.94 H new ATOM 0 HZ1 LYS A 24 -1.267 -0.618 11.844 1.00 3.49 H new ATOM 0 HZ2 LYS A 24 -1.689 -2.213 11.444 1.00 3.49 H new ATOM 0 HZ3 LYS A 24 -0.783 -1.900 12.846 1.00 3.49 H new ATOM 58 N THR A 25 5.546 -1.839 10.488 1.00 0.51 N ATOM 59 CA THR A 25 6.586 -0.895 10.868 1.00 0.54 C ATOM 60 C THR A 25 7.533 -0.633 9.697 1.00 0.71 C ATOM 61 O THR A 25 7.632 -1.443 8.780 1.00 1.50 O ATOM 62 CB THR A 25 7.366 -1.419 12.078 1.00 0.71 C ATOM 63 OG1 THR A 25 8.155 -2.551 11.737 1.00 0.98 O ATOM 64 CG2 THR A 25 6.470 -1.820 13.232 1.00 0.57 C ATOM 0 H THR A 25 5.808 -2.819 10.593 1.00 0.51 H new ATOM 0 HA THR A 25 6.110 0.047 11.141 1.00 0.54 H new ATOM 0 HB THR A 25 7.997 -0.586 12.388 1.00 0.71 H new ATOM 0 HG1 THR A 25 8.642 -2.861 12.529 1.00 0.98 H new ATOM 0 HG21 THR A 25 7.081 -2.183 14.058 1.00 0.57 H new ATOM 0 HG22 THR A 25 5.891 -0.957 13.560 1.00 0.57 H new ATOM 0 HG23 THR A 25 5.792 -2.610 12.909 1.00 0.57 H new ATOM 72 N LYS A 26 8.224 0.500 9.729 1.00 0.34 N ATOM 73 CA LYS A 26 9.156 0.850 8.658 1.00 0.34 C ATOM 74 C LYS A 26 10.169 -0.263 8.437 1.00 0.39 C ATOM 75 O LYS A 26 10.568 -0.540 7.306 1.00 0.42 O ATOM 76 CB LYS A 26 9.889 2.151 8.992 1.00 0.42 C ATOM 77 CG LYS A 26 9.037 3.393 8.838 1.00 0.66 C ATOM 78 CD LYS A 26 9.851 4.658 9.051 1.00 0.83 C ATOM 79 CE LYS A 26 9.532 5.306 10.392 1.00 0.99 C ATOM 80 NZ LYS A 26 10.762 5.753 11.102 1.00 1.34 N ATOM 0 H LYS A 26 8.159 1.189 10.478 1.00 0.34 H new ATOM 0 HA LYS A 26 8.579 0.987 7.743 1.00 0.34 H new ATOM 0 HB2 LYS A 26 10.254 2.098 10.018 1.00 0.42 H new ATOM 0 HB3 LYS A 26 10.763 2.240 8.347 1.00 0.42 H new ATOM 0 HG2 LYS A 26 8.592 3.409 7.843 1.00 0.66 H new ATOM 0 HG3 LYS A 26 8.216 3.363 9.554 1.00 0.66 H new ATOM 0 HD2 LYS A 26 10.914 4.421 9.004 1.00 0.83 H new ATOM 0 HD3 LYS A 26 9.646 5.364 8.246 1.00 0.83 H new ATOM 0 HE2 LYS A 26 8.874 6.160 10.234 1.00 0.99 H new ATOM 0 HE3 LYS A 26 8.990 4.597 11.017 1.00 0.99 H new ATOM 0 HZ1 LYS A 26 10.500 6.188 12.010 1.00 1.34 H new ATOM 0 HZ2 LYS A 26 11.379 4.934 11.276 1.00 1.34 H new ATOM 0 HZ3 LYS A 26 11.267 6.449 10.517 1.00 1.34 H new ATOM 94 N SER A 27 10.572 -0.902 9.524 1.00 0.45 N ATOM 95 CA SER A 27 11.533 -1.996 9.457 1.00 0.54 C ATOM 96 C SER A 27 10.938 -3.212 8.741 1.00 0.50 C ATOM 97 O SER A 27 11.625 -4.207 8.518 1.00 0.52 O ATOM 98 CB SER A 27 11.987 -2.387 10.867 1.00 0.66 C ATOM 99 OG SER A 27 11.597 -1.412 11.820 1.00 1.66 O ATOM 0 H SER A 27 10.249 -0.683 10.466 1.00 0.45 H new ATOM 0 HA SER A 27 12.395 -1.653 8.885 1.00 0.54 H new ATOM 0 HB2 SER A 27 11.559 -3.353 11.135 1.00 0.66 H new ATOM 0 HB3 SER A 27 13.071 -2.503 10.884 1.00 0.66 H new ATOM 0 HG SER A 27 11.898 -1.687 12.711 1.00 1.66 H new ATOM 105 N ASP A 28 9.655 -3.127 8.386 1.00 0.49 N ATOM 106 CA ASP A 28 8.970 -4.219 7.706 1.00 0.49 C ATOM 107 C ASP A 28 9.073 -4.097 6.185 1.00 0.48 C ATOM 108 O ASP A 28 8.654 -4.998 5.458 1.00 0.66 O ATOM 109 CB ASP A 28 7.497 -4.243 8.117 1.00 0.50 C ATOM 110 CG ASP A 28 7.294 -4.766 9.526 1.00 1.20 C ATOM 111 OD1 ASP A 28 8.298 -4.930 10.247 1.00 1.58 O ATOM 112 OD2 ASP A 28 6.130 -5.007 9.908 1.00 1.87 O ATOM 0 H ASP A 28 9.071 -2.309 8.560 1.00 0.49 H new ATOM 0 HA ASP A 28 9.456 -5.148 8.002 1.00 0.49 H new ATOM 0 HB2 ASP A 28 7.087 -3.236 8.045 1.00 0.50 H new ATOM 0 HB3 ASP A 28 6.939 -4.866 7.418 1.00 0.50 H new ATOM 117 N LEU A 29 9.616 -2.981 5.702 1.00 0.42 N ATOM 118 CA LEU A 29 9.749 -2.759 4.263 1.00 0.42 C ATOM 119 C LEU A 29 10.810 -3.673 3.647 1.00 0.51 C ATOM 120 O LEU A 29 11.594 -4.298 4.360 1.00 0.59 O ATOM 121 CB LEU A 29 10.105 -1.299 3.991 1.00 0.40 C ATOM 122 CG LEU A 29 9.011 -0.293 4.337 1.00 0.30 C ATOM 123 CD1 LEU A 29 9.498 1.122 4.085 1.00 0.24 C ATOM 124 CD2 LEU A 29 7.750 -0.580 3.536 1.00 0.34 C ATOM 0 H LEU A 29 9.969 -2.220 6.282 1.00 0.42 H new ATOM 0 HA LEU A 29 8.791 -2.996 3.800 1.00 0.42 H new ATOM 0 HB2 LEU A 29 11.001 -1.048 4.558 1.00 0.40 H new ATOM 0 HB3 LEU A 29 10.355 -1.192 2.935 1.00 0.40 H new ATOM 0 HG LEU A 29 8.770 -0.390 5.396 1.00 0.30 H new ATOM 0 HD11 LEU A 29 8.707 1.829 4.336 1.00 0.24 H new ATOM 0 HD12 LEU A 29 10.373 1.321 4.704 1.00 0.24 H new ATOM 0 HD13 LEU A 29 9.764 1.233 3.034 1.00 0.24 H new ATOM 0 HD21 LEU A 29 6.981 0.147 3.796 1.00 0.34 H new ATOM 0 HD22 LEU A 29 7.971 -0.509 2.471 1.00 0.34 H new ATOM 0 HD23 LEU A 29 7.393 -1.584 3.767 1.00 0.34 H new ATOM 136 N PRO A 30 10.841 -3.761 2.304 1.00 0.50 N ATOM 137 CA PRO A 30 11.801 -4.601 1.579 1.00 0.55 C ATOM 138 C PRO A 30 13.239 -4.126 1.740 1.00 0.57 C ATOM 139 O PRO A 30 13.512 -2.925 1.745 1.00 0.98 O ATOM 140 CB PRO A 30 11.372 -4.467 0.111 1.00 0.53 C ATOM 141 CG PRO A 30 10.001 -3.905 0.145 1.00 0.58 C ATOM 142 CD PRO A 30 9.938 -3.059 1.379 1.00 0.48 C ATOM 0 HA PRO A 30 11.790 -5.624 1.954 1.00 0.55 H new ATOM 0 HB2 PRO A 30 12.050 -3.813 -0.437 1.00 0.53 H new ATOM 0 HB3 PRO A 30 11.387 -5.434 -0.391 1.00 0.53 H new ATOM 0 HG2 PRO A 30 9.799 -3.312 -0.747 1.00 0.58 H new ATOM 0 HG3 PRO A 30 9.254 -4.698 0.176 1.00 0.58 H new ATOM 0 HD2 PRO A 30 10.270 -2.039 1.187 1.00 0.48 H new ATOM 0 HD3 PRO A 30 8.924 -2.995 1.774 1.00 0.48 H new ATOM 150 N GLU A 31 14.158 -5.076 1.866 1.00 0.57 N ATOM 151 CA GLU A 31 15.570 -4.750 2.018 1.00 0.53 C ATOM 152 C GLU A 31 16.040 -3.846 0.879 1.00 0.32 C ATOM 153 O GLU A 31 16.711 -2.846 1.114 1.00 0.55 O ATOM 154 CB GLU A 31 16.413 -6.028 2.076 1.00 0.67 C ATOM 155 CG GLU A 31 16.244 -6.937 0.865 1.00 1.21 C ATOM 156 CD GLU A 31 15.669 -8.291 1.229 1.00 2.01 C ATOM 157 OE1 GLU A 31 14.458 -8.358 1.528 1.00 2.85 O ATOM 158 OE2 GLU A 31 16.426 -9.282 1.215 1.00 2.34 O ATOM 0 H GLU A 31 13.951 -6.075 1.866 1.00 0.57 H new ATOM 0 HA GLU A 31 15.699 -4.211 2.957 1.00 0.53 H new ATOM 0 HB2 GLU A 31 17.464 -5.754 2.168 1.00 0.67 H new ATOM 0 HB3 GLU A 31 16.149 -6.585 2.975 1.00 0.67 H new ATOM 0 HG2 GLU A 31 15.591 -6.452 0.140 1.00 1.21 H new ATOM 0 HG3 GLU A 31 17.211 -7.075 0.381 1.00 1.21 H new ATOM 165 N SER A 32 15.658 -4.183 -0.351 1.00 0.22 N ATOM 166 CA SER A 32 16.030 -3.374 -1.509 1.00 0.47 C ATOM 167 C SER A 32 15.384 -1.995 -1.436 1.00 0.72 C ATOM 168 O SER A 32 15.727 -1.096 -2.203 1.00 1.38 O ATOM 169 CB SER A 32 15.616 -4.068 -2.804 1.00 0.58 C ATOM 170 OG SER A 32 14.309 -4.615 -2.707 1.00 1.23 O ATOM 0 H SER A 32 15.095 -5.005 -0.571 1.00 0.22 H new ATOM 0 HA SER A 32 17.113 -3.255 -1.500 1.00 0.47 H new ATOM 0 HB2 SER A 32 15.653 -3.355 -3.628 1.00 0.58 H new ATOM 0 HB3 SER A 32 16.327 -4.861 -3.036 1.00 0.58 H new ATOM 0 HG SER A 32 14.073 -5.051 -3.553 1.00 1.23 H new ATOM 176 N VAL A 33 14.463 -1.832 -0.493 1.00 0.25 N ATOM 177 CA VAL A 33 13.787 -0.564 -0.297 1.00 0.32 C ATOM 178 C VAL A 33 14.445 0.195 0.849 1.00 0.34 C ATOM 179 O VAL A 33 14.846 1.349 0.699 1.00 0.45 O ATOM 180 CB VAL A 33 12.288 -0.771 0.009 1.00 0.36 C ATOM 181 CG1 VAL A 33 11.614 0.556 0.336 1.00 0.38 C ATOM 182 CG2 VAL A 33 11.594 -1.453 -1.161 1.00 0.48 C ATOM 0 H VAL A 33 14.169 -2.569 0.148 1.00 0.25 H new ATOM 0 HA VAL A 33 13.870 0.013 -1.218 1.00 0.32 H new ATOM 0 HB VAL A 33 12.204 -1.417 0.883 1.00 0.36 H new ATOM 0 HG11 VAL A 33 10.559 0.385 0.548 1.00 0.38 H new ATOM 0 HG12 VAL A 33 12.092 1.002 1.208 1.00 0.38 H new ATOM 0 HG13 VAL A 33 11.709 1.231 -0.514 1.00 0.38 H new ATOM 0 HG21 VAL A 33 10.538 -1.591 -0.928 1.00 0.48 H new ATOM 0 HG22 VAL A 33 11.691 -0.834 -2.053 1.00 0.48 H new ATOM 0 HG23 VAL A 33 12.055 -2.424 -1.342 1.00 0.48 H new ATOM 192 N LYS A 34 14.561 -0.474 1.991 1.00 0.34 N ATOM 193 CA LYS A 34 15.175 0.115 3.173 1.00 0.41 C ATOM 194 C LYS A 34 16.668 0.379 2.945 1.00 0.40 C ATOM 195 O LYS A 34 17.239 1.306 3.521 1.00 0.42 O ATOM 196 CB LYS A 34 14.991 -0.817 4.370 1.00 0.42 C ATOM 197 CG LYS A 34 13.535 -1.059 4.728 1.00 0.44 C ATOM 198 CD LYS A 34 13.400 -2.010 5.907 1.00 0.59 C ATOM 199 CE LYS A 34 13.944 -3.389 5.574 1.00 0.66 C ATOM 200 NZ LYS A 34 13.259 -4.462 6.345 1.00 1.25 N ATOM 0 H LYS A 34 14.235 -1.432 2.122 1.00 0.34 H new ATOM 0 HA LYS A 34 14.686 1.068 3.373 1.00 0.41 H new ATOM 0 HB2 LYS A 34 15.468 -1.773 4.153 1.00 0.42 H new ATOM 0 HB3 LYS A 34 15.504 -0.393 5.233 1.00 0.42 H new ATOM 0 HG2 LYS A 34 13.056 -0.110 4.969 1.00 0.44 H new ATOM 0 HG3 LYS A 34 13.011 -1.471 3.865 1.00 0.44 H new ATOM 0 HD2 LYS A 34 13.934 -1.604 6.766 1.00 0.59 H new ATOM 0 HD3 LYS A 34 12.351 -2.091 6.193 1.00 0.59 H new ATOM 0 HE2 LYS A 34 13.825 -3.577 4.507 1.00 0.66 H new ATOM 0 HE3 LYS A 34 15.013 -3.417 5.785 1.00 0.66 H new ATOM 0 HZ1 LYS A 34 13.923 -5.243 6.518 1.00 1.25 H new ATOM 0 HZ2 LYS A 34 12.930 -4.080 7.255 1.00 1.25 H new ATOM 0 HZ3 LYS A 34 12.445 -4.814 5.802 1.00 1.25 H new ATOM 214 N HIS A 35 17.291 -0.443 2.095 1.00 0.40 N ATOM 215 CA HIS A 35 18.718 -0.302 1.784 1.00 0.41 C ATOM 216 C HIS A 35 18.948 0.766 0.717 1.00 0.40 C ATOM 217 O HIS A 35 19.962 0.755 0.021 1.00 0.41 O ATOM 218 CB HIS A 35 19.297 -1.637 1.308 1.00 0.44 C ATOM 219 CG HIS A 35 20.377 -2.177 2.194 1.00 0.61 C ATOM 220 ND1 HIS A 35 21.431 -2.928 1.721 1.00 1.14 N ATOM 221 CD2 HIS A 35 20.560 -2.078 3.533 1.00 1.10 C ATOM 222 CE1 HIS A 35 22.216 -3.270 2.728 1.00 1.14 C ATOM 223 NE2 HIS A 35 21.709 -2.767 3.837 1.00 1.04 N ATOM 0 H HIS A 35 16.830 -1.213 1.610 1.00 0.40 H new ATOM 0 HA HIS A 35 19.226 0.006 2.698 1.00 0.41 H new ATOM 0 HB2 HIS A 35 18.492 -2.369 1.244 1.00 0.44 H new ATOM 0 HB3 HIS A 35 19.695 -1.512 0.301 1.00 0.44 H new ATOM 0 HD2 HIS A 35 19.922 -1.555 4.230 1.00 1.10 H new ATOM 0 HE1 HIS A 35 23.118 -3.860 2.655 1.00 1.14 H new ATOM 0 HE2 HIS A 35 22.106 -2.873 4.770 1.00 1.04 H new ATOM 231 N VAL A 36 17.995 1.675 0.587 1.00 0.40 N ATOM 232 CA VAL A 36 18.075 2.743 -0.396 1.00 0.42 C ATOM 233 C VAL A 36 17.202 3.924 0.017 1.00 0.41 C ATOM 234 O VAL A 36 17.484 5.068 -0.338 1.00 0.54 O ATOM 235 CB VAL A 36 17.623 2.236 -1.777 1.00 0.45 C ATOM 236 CG1 VAL A 36 18.653 1.282 -2.365 1.00 0.62 C ATOM 237 CG2 VAL A 36 16.269 1.551 -1.670 1.00 0.49 C ATOM 0 H VAL A 36 17.149 1.694 1.156 1.00 0.40 H new ATOM 0 HA VAL A 36 19.113 3.070 -0.452 1.00 0.42 H new ATOM 0 HB VAL A 36 17.531 3.093 -2.444 1.00 0.45 H new ATOM 0 HG11 VAL A 36 18.313 0.936 -3.341 1.00 0.62 H new ATOM 0 HG12 VAL A 36 19.606 1.799 -2.475 1.00 0.62 H new ATOM 0 HG13 VAL A 36 18.778 0.427 -1.700 1.00 0.62 H new ATOM 0 HG21 VAL A 36 15.961 1.197 -2.654 1.00 0.49 H new ATOM 0 HG22 VAL A 36 16.342 0.705 -0.987 1.00 0.49 H new ATOM 0 HG23 VAL A 36 15.532 2.259 -1.292 1.00 0.49 H new ATOM 247 N LEU A 37 16.140 3.645 0.772 1.00 0.29 N ATOM 248 CA LEU A 37 15.236 4.691 1.228 1.00 0.27 C ATOM 249 C LEU A 37 15.597 5.182 2.618 1.00 0.33 C ATOM 250 O LEU A 37 15.761 4.403 3.558 1.00 0.43 O ATOM 251 CB LEU A 37 13.789 4.206 1.228 1.00 0.27 C ATOM 252 CG LEU A 37 12.867 4.874 0.206 1.00 0.24 C ATOM 253 CD1 LEU A 37 13.636 5.288 -1.042 1.00 0.25 C ATOM 254 CD2 LEU A 37 11.715 3.943 -0.136 1.00 0.31 C ATOM 0 H LEU A 37 15.888 2.705 1.078 1.00 0.29 H new ATOM 0 HA LEU A 37 15.340 5.520 0.527 1.00 0.27 H new ATOM 0 HB2 LEU A 37 13.785 3.131 1.046 1.00 0.27 H new ATOM 0 HB3 LEU A 37 13.372 4.362 2.223 1.00 0.27 H new ATOM 0 HG LEU A 37 12.458 5.783 0.646 1.00 0.24 H new ATOM 0 HD11 LEU A 37 12.954 5.760 -1.750 1.00 0.25 H new ATOM 0 HD12 LEU A 37 14.421 5.994 -0.769 1.00 0.25 H new ATOM 0 HD13 LEU A 37 14.084 4.407 -1.502 1.00 0.25 H new ATOM 0 HD21 LEU A 37 11.062 4.424 -0.864 1.00 0.31 H new ATOM 0 HD22 LEU A 37 12.108 3.017 -0.557 1.00 0.31 H new ATOM 0 HD23 LEU A 37 11.148 3.719 0.767 1.00 0.31 H new ATOM 266 N PRO A 38 15.713 6.502 2.750 1.00 0.33 N ATOM 267 CA PRO A 38 16.043 7.166 4.009 1.00 0.43 C ATOM 268 C PRO A 38 14.994 6.895 5.088 1.00 0.48 C ATOM 269 O PRO A 38 14.040 6.150 4.866 1.00 1.04 O ATOM 270 CB PRO A 38 16.066 8.649 3.610 1.00 0.44 C ATOM 271 CG PRO A 38 16.328 8.616 2.144 1.00 0.40 C ATOM 272 CD PRO A 38 15.531 7.465 1.660 1.00 0.29 C ATOM 0 HA PRO A 38 16.980 6.817 4.443 1.00 0.43 H new ATOM 0 HB2 PRO A 38 15.119 9.139 3.837 1.00 0.44 H new ATOM 0 HB3 PRO A 38 16.844 9.195 4.144 1.00 0.44 H new ATOM 0 HG2 PRO A 38 16.020 9.544 1.663 1.00 0.40 H new ATOM 0 HG3 PRO A 38 17.389 8.484 1.932 1.00 0.40 H new ATOM 0 HD2 PRO A 38 14.483 7.725 1.514 1.00 0.29 H new ATOM 0 HD3 PRO A 38 15.900 7.082 0.709 1.00 0.29 H new ATOM 280 N SER A 39 15.188 7.487 6.261 1.00 0.48 N ATOM 281 CA SER A 39 14.276 7.293 7.386 1.00 0.47 C ATOM 282 C SER A 39 12.819 7.589 7.024 1.00 0.40 C ATOM 283 O SER A 39 12.011 6.671 6.870 1.00 0.47 O ATOM 284 CB SER A 39 14.710 8.170 8.565 1.00 0.55 C ATOM 285 OG SER A 39 14.874 7.396 9.740 1.00 1.37 O ATOM 0 H SER A 39 15.972 8.108 6.460 1.00 0.48 H new ATOM 0 HA SER A 39 14.328 6.240 7.664 1.00 0.47 H new ATOM 0 HB2 SER A 39 15.646 8.673 8.323 1.00 0.55 H new ATOM 0 HB3 SER A 39 13.966 8.947 8.738 1.00 0.55 H new ATOM 0 HG SER A 39 15.153 7.977 10.478 1.00 1.37 H new ATOM 291 N HIS A 40 12.483 8.870 6.924 1.00 0.30 N ATOM 292 CA HIS A 40 11.112 9.290 6.623 1.00 0.27 C ATOM 293 C HIS A 40 10.589 8.723 5.300 1.00 0.21 C ATOM 294 O HIS A 40 9.383 8.727 5.065 1.00 0.23 O ATOM 295 CB HIS A 40 11.022 10.814 6.609 1.00 0.29 C ATOM 296 CG HIS A 40 9.620 11.325 6.535 1.00 0.33 C ATOM 297 ND1 HIS A 40 8.513 10.529 6.731 1.00 1.01 N ATOM 298 CD2 HIS A 40 9.149 12.565 6.287 1.00 0.87 C ATOM 299 CE1 HIS A 40 7.419 11.259 6.604 1.00 0.79 C ATOM 300 NE2 HIS A 40 7.778 12.500 6.335 1.00 0.57 N ATOM 0 H HIS A 40 13.140 9.640 7.047 1.00 0.30 H new ATOM 0 HA HIS A 40 10.479 8.886 7.413 1.00 0.27 H new ATOM 0 HB2 HIS A 40 11.497 11.207 7.508 1.00 0.29 H new ATOM 0 HB3 HIS A 40 11.585 11.196 5.758 1.00 0.29 H new ATOM 0 HD2 HIS A 40 9.741 13.446 6.088 1.00 0.87 H new ATOM 0 HE1 HIS A 40 6.405 10.901 6.703 1.00 0.79 H new ATOM 0 HE2 HIS A 40 7.141 13.283 6.187 1.00 0.57 H new ATOM 308 N ALA A 41 11.480 8.239 4.442 1.00 0.17 N ATOM 309 CA ALA A 41 11.063 7.683 3.153 1.00 0.15 C ATOM 310 C ALA A 41 10.341 6.358 3.329 1.00 0.16 C ATOM 311 O ALA A 41 9.398 6.054 2.603 1.00 0.32 O ATOM 312 CB ALA A 41 12.255 7.505 2.236 1.00 0.22 C ATOM 0 H ALA A 41 12.486 8.218 4.609 1.00 0.17 H new ATOM 0 HA ALA A 41 10.370 8.392 2.699 1.00 0.15 H new ATOM 0 HB1 ALA A 41 11.923 7.091 1.284 1.00 0.22 H new ATOM 0 HB2 ALA A 41 12.730 8.471 2.065 1.00 0.22 H new ATOM 0 HB3 ALA A 41 12.971 6.825 2.698 1.00 0.22 H new ATOM 318 N GLN A 42 10.791 5.571 4.294 1.00 0.10 N ATOM 319 CA GLN A 42 10.184 4.280 4.569 1.00 0.10 C ATOM 320 C GLN A 42 8.778 4.476 5.114 1.00 0.13 C ATOM 321 O GLN A 42 7.851 3.764 4.730 1.00 0.16 O ATOM 322 CB GLN A 42 11.057 3.512 5.551 1.00 0.13 C ATOM 323 CG GLN A 42 12.504 3.443 5.104 1.00 0.14 C ATOM 324 CD GLN A 42 13.477 3.736 6.228 1.00 0.16 C ATOM 325 OE1 GLN A 42 13.091 3.811 7.396 1.00 0.19 O ATOM 326 NE2 GLN A 42 14.747 3.906 5.885 1.00 0.23 N ATOM 0 H GLN A 42 11.577 5.806 4.901 1.00 0.10 H new ATOM 0 HA GLN A 42 10.109 3.701 3.649 1.00 0.10 H new ATOM 0 HB2 GLN A 42 11.004 3.988 6.530 1.00 0.13 H new ATOM 0 HB3 GLN A 42 10.666 2.501 5.667 1.00 0.13 H new ATOM 0 HG2 GLN A 42 12.709 2.451 4.701 1.00 0.14 H new ATOM 0 HG3 GLN A 42 12.665 4.155 4.295 1.00 0.14 H new ATOM 0 HE21 GLN A 42 15.025 3.836 4.906 1.00 0.23 H new ATOM 0 HE22 GLN A 42 15.446 4.107 6.600 1.00 0.23 H new ATOM 335 N ASP A 43 8.614 5.479 5.973 1.00 0.16 N ATOM 336 CA ASP A 43 7.299 5.798 6.517 1.00 0.22 C ATOM 337 C ASP A 43 6.385 6.171 5.356 1.00 0.20 C ATOM 338 O ASP A 43 5.219 5.783 5.303 1.00 0.23 O ATOM 339 CB ASP A 43 7.402 6.960 7.508 1.00 0.27 C ATOM 340 CG ASP A 43 6.232 7.010 8.471 1.00 0.32 C ATOM 341 OD1 ASP A 43 5.086 6.806 8.024 1.00 0.59 O ATOM 342 OD2 ASP A 43 6.464 7.257 9.674 1.00 0.61 O ATOM 0 H ASP A 43 9.369 6.080 6.304 1.00 0.16 H new ATOM 0 HA ASP A 43 6.895 4.938 7.051 1.00 0.22 H new ATOM 0 HB2 ASP A 43 8.330 6.869 8.073 1.00 0.27 H new ATOM 0 HB3 ASP A 43 7.455 7.899 6.957 1.00 0.27 H new ATOM 347 N ILE A 44 6.970 6.899 4.412 1.00 0.18 N ATOM 348 CA ILE A 44 6.278 7.317 3.203 1.00 0.16 C ATOM 349 C ILE A 44 5.946 6.094 2.369 1.00 0.14 C ATOM 350 O ILE A 44 4.790 5.839 2.027 1.00 0.16 O ATOM 351 CB ILE A 44 7.172 8.272 2.385 1.00 0.16 C ATOM 352 CG1 ILE A 44 7.295 9.603 3.112 1.00 0.22 C ATOM 353 CG2 ILE A 44 6.624 8.491 0.976 1.00 0.17 C ATOM 354 CD1 ILE A 44 8.257 10.561 2.451 1.00 0.26 C ATOM 0 H ILE A 44 7.938 7.215 4.465 1.00 0.18 H new ATOM 0 HA ILE A 44 5.360 7.838 3.476 1.00 0.16 H new ATOM 0 HB ILE A 44 8.156 7.814 2.287 1.00 0.16 H new ATOM 0 HG12 ILE A 44 6.311 10.069 3.169 1.00 0.22 H new ATOM 0 HG13 ILE A 44 7.622 9.420 4.136 1.00 0.22 H new ATOM 0 HG21 ILE A 44 7.281 9.169 0.431 1.00 0.17 H new ATOM 0 HG22 ILE A 44 6.574 7.536 0.453 1.00 0.17 H new ATOM 0 HG23 ILE A 44 5.626 8.924 1.037 1.00 0.17 H new ATOM 0 HD11 ILE A 44 8.296 11.489 3.021 1.00 0.26 H new ATOM 0 HD12 ILE A 44 9.250 10.114 2.417 1.00 0.26 H new ATOM 0 HD13 ILE A 44 7.920 10.773 1.436 1.00 0.26 H new ATOM 366 N TYR A 45 6.987 5.339 2.062 1.00 0.17 N ATOM 367 CA TYR A 45 6.864 4.119 1.283 1.00 0.15 C ATOM 368 C TYR A 45 5.852 3.169 1.915 1.00 0.14 C ATOM 369 O TYR A 45 5.065 2.530 1.226 1.00 0.19 O ATOM 370 CB TYR A 45 8.223 3.437 1.190 1.00 0.16 C ATOM 371 CG TYR A 45 8.221 2.205 0.322 1.00 0.18 C ATOM 372 CD1 TYR A 45 7.627 1.031 0.755 1.00 0.22 C ATOM 373 CD2 TYR A 45 8.809 2.223 -0.932 1.00 0.23 C ATOM 374 CE1 TYR A 45 7.619 -0.097 -0.043 1.00 0.27 C ATOM 375 CE2 TYR A 45 8.805 1.106 -1.736 1.00 0.27 C ATOM 376 CZ TYR A 45 8.209 -0.055 -1.289 1.00 0.27 C ATOM 377 OH TYR A 45 8.207 -1.172 -2.088 1.00 0.34 O ATOM 0 H TYR A 45 7.942 5.555 2.346 1.00 0.17 H new ATOM 0 HA TYR A 45 6.512 4.378 0.284 1.00 0.15 H new ATOM 0 HB2 TYR A 45 8.951 4.147 0.797 1.00 0.16 H new ATOM 0 HB3 TYR A 45 8.553 3.165 2.192 1.00 0.16 H new ATOM 0 HD1 TYR A 45 7.164 0.997 1.730 1.00 0.22 H new ATOM 0 HD2 TYR A 45 9.279 3.129 -1.285 1.00 0.23 H new ATOM 0 HE1 TYR A 45 7.153 -1.006 0.307 1.00 0.27 H new ATOM 0 HE2 TYR A 45 9.266 1.138 -2.712 1.00 0.27 H new ATOM 0 HH TYR A 45 8.663 -0.971 -2.932 1.00 0.34 H new ATOM 387 N LYS A 46 5.889 3.081 3.234 1.00 0.15 N ATOM 388 CA LYS A 46 4.984 2.206 3.967 1.00 0.18 C ATOM 389 C LYS A 46 3.556 2.747 3.965 1.00 0.17 C ATOM 390 O LYS A 46 2.616 2.036 3.612 1.00 0.21 O ATOM 391 CB LYS A 46 5.478 2.034 5.400 1.00 0.20 C ATOM 392 CG LYS A 46 4.632 1.090 6.230 1.00 0.23 C ATOM 393 CD LYS A 46 5.207 0.932 7.623 1.00 0.27 C ATOM 394 CE LYS A 46 4.714 2.032 8.549 1.00 0.35 C ATOM 395 NZ LYS A 46 5.746 2.420 9.546 1.00 1.20 N ATOM 0 H LYS A 46 6.537 3.605 3.822 1.00 0.15 H new ATOM 0 HA LYS A 46 4.973 1.238 3.467 1.00 0.18 H new ATOM 0 HB2 LYS A 46 6.503 1.665 5.379 1.00 0.20 H new ATOM 0 HB3 LYS A 46 5.500 3.009 5.886 1.00 0.20 H new ATOM 0 HG2 LYS A 46 3.612 1.470 6.294 1.00 0.23 H new ATOM 0 HG3 LYS A 46 4.580 0.117 5.741 1.00 0.23 H new ATOM 0 HD2 LYS A 46 4.926 -0.040 8.027 1.00 0.27 H new ATOM 0 HD3 LYS A 46 6.296 0.954 7.575 1.00 0.27 H new ATOM 0 HE2 LYS A 46 4.433 2.904 7.959 1.00 0.35 H new ATOM 0 HE3 LYS A 46 3.816 1.695 9.068 1.00 0.35 H new ATOM 0 HZ1 LYS A 46 5.703 3.446 9.709 1.00 1.20 H new ATOM 0 HZ2 LYS A 46 5.570 1.920 10.441 1.00 1.20 H new ATOM 0 HZ3 LYS A 46 6.688 2.166 9.187 1.00 1.20 H new ATOM 409 N GLU A 47 3.397 4.006 4.371 1.00 0.14 N ATOM 410 CA GLU A 47 2.079 4.634 4.425 1.00 0.14 C ATOM 411 C GLU A 47 1.434 4.692 3.047 1.00 0.13 C ATOM 412 O GLU A 47 0.225 4.503 2.910 1.00 0.20 O ATOM 413 CB GLU A 47 2.177 6.044 5.003 1.00 0.15 C ATOM 414 CG GLU A 47 2.699 6.088 6.429 1.00 0.16 C ATOM 415 CD GLU A 47 1.678 6.633 7.407 1.00 1.17 C ATOM 416 OE1 GLU A 47 1.241 7.789 7.226 1.00 1.67 O ATOM 417 OE2 GLU A 47 1.316 5.905 8.355 1.00 2.04 O ATOM 0 H GLU A 47 4.164 4.610 4.667 1.00 0.14 H new ATOM 0 HA GLU A 47 1.454 4.021 5.074 1.00 0.14 H new ATOM 0 HB2 GLU A 47 2.831 6.642 4.368 1.00 0.15 H new ATOM 0 HB3 GLU A 47 1.191 6.508 4.972 1.00 0.15 H new ATOM 0 HG2 GLU A 47 2.991 5.084 6.736 1.00 0.16 H new ATOM 0 HG3 GLU A 47 3.596 6.706 6.465 1.00 0.16 H new ATOM 424 N ALA A 48 2.242 4.949 2.028 1.00 0.12 N ATOM 425 CA ALA A 48 1.738 5.020 0.665 1.00 0.13 C ATOM 426 C ALA A 48 1.390 3.628 0.167 1.00 0.13 C ATOM 427 O ALA A 48 0.364 3.424 -0.483 1.00 0.21 O ATOM 428 CB ALA A 48 2.754 5.693 -0.242 1.00 0.17 C ATOM 0 H ALA A 48 3.245 5.111 2.119 1.00 0.12 H new ATOM 0 HA ALA A 48 0.830 5.623 0.651 1.00 0.13 H new ATOM 0 HB1 ALA A 48 2.361 5.738 -1.258 1.00 0.17 H new ATOM 0 HB2 ALA A 48 2.949 6.704 0.117 1.00 0.17 H new ATOM 0 HB3 ALA A 48 3.682 5.121 -0.237 1.00 0.17 H new ATOM 434 N PHE A 49 2.241 2.669 0.502 1.00 0.11 N ATOM 435 CA PHE A 49 2.021 1.285 0.116 1.00 0.11 C ATOM 436 C PHE A 49 0.691 0.799 0.682 1.00 0.12 C ATOM 437 O PHE A 49 -0.130 0.225 -0.032 1.00 0.17 O ATOM 438 CB PHE A 49 3.169 0.404 0.627 1.00 0.13 C ATOM 439 CG PHE A 49 2.954 -1.064 0.391 1.00 0.17 C ATOM 440 CD1 PHE A 49 1.969 -1.761 1.076 1.00 0.24 C ATOM 441 CD2 PHE A 49 3.723 -1.745 -0.539 1.00 0.21 C ATOM 442 CE1 PHE A 49 1.758 -3.108 0.834 1.00 0.31 C ATOM 443 CE2 PHE A 49 3.518 -3.091 -0.779 1.00 0.26 C ATOM 444 CZ PHE A 49 2.533 -3.773 -0.094 1.00 0.30 C ATOM 0 H PHE A 49 3.092 2.826 1.042 1.00 0.11 H new ATOM 0 HA PHE A 49 1.990 1.218 -0.972 1.00 0.11 H new ATOM 0 HB2 PHE A 49 4.095 0.710 0.139 1.00 0.13 H new ATOM 0 HB3 PHE A 49 3.300 0.576 1.695 1.00 0.13 H new ATOM 0 HD1 PHE A 49 1.360 -1.248 1.806 1.00 0.24 H new ATOM 0 HD2 PHE A 49 4.492 -1.218 -1.083 1.00 0.21 H new ATOM 0 HE1 PHE A 49 0.986 -3.638 1.372 1.00 0.31 H new ATOM 0 HE2 PHE A 49 4.129 -3.609 -1.503 1.00 0.26 H new ATOM 0 HZ PHE A 49 2.369 -4.824 -0.284 1.00 0.30 H new ATOM 454 N ASN A 50 0.491 1.040 1.975 1.00 0.16 N ATOM 455 CA ASN A 50 -0.735 0.639 2.652 1.00 0.21 C ATOM 456 C ASN A 50 -1.952 1.279 1.988 1.00 0.22 C ATOM 457 O ASN A 50 -2.997 0.648 1.844 1.00 0.28 O ATOM 458 CB ASN A 50 -0.675 1.039 4.129 1.00 0.27 C ATOM 459 CG ASN A 50 -0.059 -0.035 5.004 1.00 0.31 C ATOM 460 OD1 ASN A 50 -0.667 -0.484 5.976 1.00 0.89 O ATOM 461 ND2 ASN A 50 1.155 -0.457 4.662 1.00 0.61 N ATOM 0 H ASN A 50 1.166 1.513 2.575 1.00 0.16 H new ATOM 0 HA ASN A 50 -0.830 -0.444 2.578 1.00 0.21 H new ATOM 0 HB2 ASN A 50 -0.097 1.958 4.229 1.00 0.27 H new ATOM 0 HB3 ASN A 50 -1.683 1.256 4.483 1.00 0.27 H new ATOM 0 HD21 ASN A 50 1.618 -1.180 5.213 1.00 0.61 H new ATOM 0 HD22 ASN A 50 1.623 -0.058 3.849 1.00 0.61 H new ATOM 468 N SER A 51 -1.805 2.539 1.589 1.00 0.23 N ATOM 469 CA SER A 51 -2.890 3.271 0.939 1.00 0.27 C ATOM 470 C SER A 51 -3.388 2.523 -0.295 1.00 0.25 C ATOM 471 O SER A 51 -4.593 2.384 -0.503 1.00 0.29 O ATOM 472 CB SER A 51 -2.420 4.672 0.545 1.00 0.32 C ATOM 473 OG SER A 51 -3.479 5.610 0.633 1.00 0.45 O ATOM 0 H SER A 51 -0.945 3.076 1.704 1.00 0.23 H new ATOM 0 HA SER A 51 -3.714 3.356 1.647 1.00 0.27 H new ATOM 0 HB2 SER A 51 -1.602 4.981 1.196 1.00 0.32 H new ATOM 0 HB3 SER A 51 -2.029 4.655 -0.472 1.00 0.32 H new ATOM 0 HG SER A 51 -3.152 6.498 0.378 1.00 0.45 H new ATOM 479 N ALA A 52 -2.452 2.036 -1.102 1.00 0.23 N ATOM 480 CA ALA A 52 -2.793 1.297 -2.311 1.00 0.23 C ATOM 481 C ALA A 52 -3.419 -0.042 -1.962 1.00 0.24 C ATOM 482 O ALA A 52 -4.306 -0.527 -2.664 1.00 0.31 O ATOM 483 CB ALA A 52 -1.563 1.105 -3.171 1.00 0.21 C ATOM 0 H ALA A 52 -1.450 2.140 -0.940 1.00 0.23 H new ATOM 0 HA ALA A 52 -3.524 1.875 -2.877 1.00 0.23 H new ATOM 0 HB1 ALA A 52 -1.831 0.552 -4.071 1.00 0.21 H new ATOM 0 HB2 ALA A 52 -1.159 2.078 -3.450 1.00 0.21 H new ATOM 0 HB3 ALA A 52 -0.812 0.547 -2.612 1.00 0.21 H new ATOM 489 N TRP A 53 -2.972 -0.625 -0.855 1.00 0.21 N ATOM 490 CA TRP A 53 -3.513 -1.896 -0.395 1.00 0.25 C ATOM 491 C TRP A 53 -5.015 -1.733 -0.178 1.00 0.30 C ATOM 492 O TRP A 53 -5.815 -2.559 -0.619 1.00 0.34 O ATOM 493 CB TRP A 53 -2.785 -2.327 0.895 1.00 0.27 C ATOM 494 CG TRP A 53 -3.550 -3.274 1.785 1.00 0.36 C ATOM 495 CD1 TRP A 53 -3.334 -4.614 1.916 1.00 0.46 C ATOM 496 CD2 TRP A 53 -4.629 -2.958 2.682 1.00 0.44 C ATOM 497 NE1 TRP A 53 -4.215 -5.156 2.814 1.00 0.55 N ATOM 498 CE2 TRP A 53 -5.023 -4.164 3.298 1.00 0.53 C ATOM 499 CE3 TRP A 53 -5.307 -1.783 3.021 1.00 0.51 C ATOM 500 CZ2 TRP A 53 -6.058 -4.225 4.228 1.00 0.63 C ATOM 501 CZ3 TRP A 53 -6.333 -1.846 3.946 1.00 0.63 C ATOM 502 CH2 TRP A 53 -6.701 -3.059 4.538 1.00 0.67 C ATOM 0 H TRP A 53 -2.238 -0.238 -0.262 1.00 0.21 H new ATOM 0 HA TRP A 53 -3.356 -2.680 -1.136 1.00 0.25 H new ATOM 0 HB2 TRP A 53 -1.841 -2.797 0.619 1.00 0.27 H new ATOM 0 HB3 TRP A 53 -2.540 -1.434 1.469 1.00 0.27 H new ATOM 0 HD1 TRP A 53 -2.575 -5.170 1.386 1.00 0.46 H new ATOM 0 HE1 TRP A 53 -4.261 -6.140 3.079 1.00 0.55 H new ATOM 0 HE3 TRP A 53 -5.034 -0.842 2.568 1.00 0.51 H new ATOM 0 HZ2 TRP A 53 -6.342 -5.160 4.688 1.00 0.63 H new ATOM 0 HZ3 TRP A 53 -6.860 -0.943 4.216 1.00 0.63 H new ATOM 0 HH2 TRP A 53 -7.509 -3.075 5.254 1.00 0.67 H new ATOM 513 N ASP A 54 -5.385 -0.650 0.499 1.00 0.33 N ATOM 514 CA ASP A 54 -6.784 -0.350 0.778 1.00 0.40 C ATOM 515 C ASP A 54 -7.544 -0.083 -0.517 1.00 0.40 C ATOM 516 O ASP A 54 -8.706 -0.465 -0.659 1.00 0.48 O ATOM 517 CB ASP A 54 -6.883 0.869 1.699 1.00 0.43 C ATOM 518 CG ASP A 54 -8.276 1.051 2.271 1.00 0.49 C ATOM 519 OD1 ASP A 54 -9.226 0.460 1.718 1.00 1.17 O ATOM 520 OD2 ASP A 54 -8.414 1.785 3.270 1.00 0.86 O ATOM 0 H ASP A 54 -4.729 0.039 0.867 1.00 0.33 H new ATOM 0 HA ASP A 54 -7.231 -1.212 1.273 1.00 0.40 H new ATOM 0 HB2 ASP A 54 -6.169 0.763 2.516 1.00 0.43 H new ATOM 0 HB3 ASP A 54 -6.601 1.764 1.144 1.00 0.43 H new ATOM 525 N GLN A 55 -6.875 0.569 -1.463 1.00 0.38 N ATOM 526 CA GLN A 55 -7.487 0.877 -2.748 1.00 0.45 C ATOM 527 C GLN A 55 -7.703 -0.396 -3.543 1.00 0.49 C ATOM 528 O GLN A 55 -8.615 -0.490 -4.364 1.00 0.59 O ATOM 529 CB GLN A 55 -6.613 1.846 -3.546 1.00 0.49 C ATOM 530 CG GLN A 55 -6.571 3.247 -2.963 1.00 0.52 C ATOM 531 CD GLN A 55 -6.130 4.285 -3.974 1.00 0.59 C ATOM 532 OE1 GLN A 55 -6.736 4.433 -5.036 1.00 0.68 O ATOM 533 NE2 GLN A 55 -5.065 5.010 -3.652 1.00 0.59 N ATOM 0 H GLN A 55 -5.913 0.893 -1.363 1.00 0.38 H new ATOM 0 HA GLN A 55 -8.451 1.351 -2.562 1.00 0.45 H new ATOM 0 HB2 GLN A 55 -5.598 1.451 -3.595 1.00 0.49 H new ATOM 0 HB3 GLN A 55 -6.984 1.898 -4.570 1.00 0.49 H new ATOM 0 HG2 GLN A 55 -7.559 3.509 -2.586 1.00 0.52 H new ATOM 0 HG3 GLN A 55 -5.891 3.262 -2.112 1.00 0.52 H new ATOM 0 HE21 GLN A 55 -4.593 4.855 -2.761 1.00 0.59 H new ATOM 0 HE22 GLN A 55 -4.719 5.722 -4.295 1.00 0.59 H new ATOM 542 N TYR A 56 -6.855 -1.371 -3.284 1.00 0.44 N ATOM 543 CA TYR A 56 -6.925 -2.657 -3.957 1.00 0.52 C ATOM 544 C TYR A 56 -8.093 -3.490 -3.431 1.00 0.68 C ATOM 545 O TYR A 56 -7.914 -4.625 -2.995 1.00 0.79 O ATOM 546 CB TYR A 56 -5.608 -3.408 -3.767 1.00 0.49 C ATOM 547 CG TYR A 56 -5.023 -3.913 -5.055 1.00 0.35 C ATOM 548 CD1 TYR A 56 -4.442 -3.043 -5.961 1.00 0.29 C ATOM 549 CD2 TYR A 56 -5.060 -5.262 -5.363 1.00 0.38 C ATOM 550 CE1 TYR A 56 -3.913 -3.505 -7.147 1.00 0.26 C ATOM 551 CE2 TYR A 56 -4.532 -5.735 -6.542 1.00 0.34 C ATOM 552 CZ TYR A 56 -3.959 -4.856 -7.435 1.00 0.26 C ATOM 553 OH TYR A 56 -3.436 -5.326 -8.618 1.00 0.35 O ATOM 0 H TYR A 56 -6.099 -1.297 -2.603 1.00 0.44 H new ATOM 0 HA TYR A 56 -7.091 -2.484 -5.020 1.00 0.52 H new ATOM 0 HB2 TYR A 56 -4.888 -2.749 -3.282 1.00 0.49 H new ATOM 0 HB3 TYR A 56 -5.771 -4.250 -3.095 1.00 0.49 H new ATOM 0 HD1 TYR A 56 -4.403 -1.988 -5.736 1.00 0.29 H new ATOM 0 HD2 TYR A 56 -5.510 -5.954 -4.667 1.00 0.38 H new ATOM 0 HE1 TYR A 56 -3.465 -2.815 -7.847 1.00 0.26 H new ATOM 0 HE2 TYR A 56 -4.566 -6.791 -6.767 1.00 0.34 H new ATOM 0 HH TYR A 56 -3.295 -4.577 -9.234 1.00 0.35 H new ATOM 563 N LYS A 57 -9.291 -2.921 -3.492 1.00 0.76 N ATOM 564 CA LYS A 57 -10.494 -3.611 -3.033 1.00 0.95 C ATOM 565 C LYS A 57 -10.990 -4.611 -4.077 1.00 1.08 C ATOM 566 O LYS A 57 -12.023 -5.254 -3.893 1.00 1.26 O ATOM 567 CB LYS A 57 -11.594 -2.593 -2.728 1.00 1.01 C ATOM 568 CG LYS A 57 -11.889 -2.444 -1.244 1.00 0.94 C ATOM 569 CD LYS A 57 -12.891 -3.485 -0.765 1.00 1.21 C ATOM 570 CE LYS A 57 -12.406 -4.198 0.486 1.00 2.33 C ATOM 571 NZ LYS A 57 -11.986 -5.598 0.198 1.00 3.35 N ATOM 0 H LYS A 57 -9.457 -1.982 -3.855 1.00 0.76 H new ATOM 0 HA LYS A 57 -10.244 -4.161 -2.126 1.00 0.95 H new ATOM 0 HB2 LYS A 57 -11.302 -1.623 -3.131 1.00 1.01 H new ATOM 0 HB3 LYS A 57 -12.507 -2.891 -3.244 1.00 1.01 H new ATOM 0 HG2 LYS A 57 -10.963 -2.541 -0.677 1.00 0.94 H new ATOM 0 HG3 LYS A 57 -12.279 -1.445 -1.048 1.00 0.94 H new ATOM 0 HD2 LYS A 57 -13.847 -3.003 -0.562 1.00 1.21 H new ATOM 0 HD3 LYS A 57 -13.064 -4.215 -1.556 1.00 1.21 H new ATOM 0 HE2 LYS A 57 -11.568 -3.649 0.916 1.00 2.33 H new ATOM 0 HE3 LYS A 57 -13.200 -4.203 1.232 1.00 2.33 H new ATOM 0 HZ1 LYS A 57 -11.662 -6.051 1.076 1.00 3.35 H new ATOM 0 HZ2 LYS A 57 -12.792 -6.130 -0.189 1.00 3.35 H new ATOM 0 HZ3 LYS A 57 -11.211 -5.592 -0.495 1.00 3.35 H new ATOM 585 N ASP A 58 -10.249 -4.735 -5.175 1.00 1.01 N ATOM 586 CA ASP A 58 -10.613 -5.650 -6.247 1.00 1.13 C ATOM 587 C ASP A 58 -10.218 -7.083 -5.911 1.00 1.14 C ATOM 588 O ASP A 58 -11.025 -8.005 -6.029 1.00 1.42 O ATOM 589 CB ASP A 58 -9.938 -5.219 -7.552 1.00 1.06 C ATOM 590 CG ASP A 58 -10.924 -5.064 -8.694 1.00 1.51 C ATOM 591 OD1 ASP A 58 -12.073 -5.531 -8.555 1.00 1.77 O ATOM 592 OD2 ASP A 58 -10.543 -4.476 -9.727 1.00 1.97 O ATOM 0 H ASP A 58 -9.391 -4.210 -5.344 1.00 1.01 H new ATOM 0 HA ASP A 58 -11.696 -5.616 -6.366 1.00 1.13 H new ATOM 0 HB2 ASP A 58 -9.419 -4.273 -7.394 1.00 1.06 H new ATOM 0 HB3 ASP A 58 -9.182 -5.955 -7.826 1.00 1.06 H new ATOM 597 N LYS A 59 -8.964 -7.269 -5.509 1.00 0.93 N ATOM 598 CA LYS A 59 -8.465 -8.596 -5.180 1.00 0.95 C ATOM 599 C LYS A 59 -7.221 -8.524 -4.302 1.00 1.24 C ATOM 600 O LYS A 59 -6.212 -9.171 -4.583 1.00 1.41 O ATOM 601 CB LYS A 59 -8.128 -9.336 -6.462 1.00 1.23 C ATOM 602 CG LYS A 59 -8.164 -10.843 -6.317 1.00 1.58 C ATOM 603 CD LYS A 59 -9.345 -11.449 -7.060 1.00 2.11 C ATOM 604 CE LYS A 59 -10.672 -11.018 -6.458 1.00 2.48 C ATOM 605 NZ LYS A 59 -11.424 -12.169 -5.883 1.00 3.58 N ATOM 0 H LYS A 59 -8.279 -6.520 -5.404 1.00 0.93 H new ATOM 0 HA LYS A 59 -9.242 -9.123 -4.627 1.00 0.95 H new ATOM 0 HB2 LYS A 59 -8.830 -9.037 -7.240 1.00 1.23 H new ATOM 0 HB3 LYS A 59 -7.135 -9.035 -6.796 1.00 1.23 H new ATOM 0 HG2 LYS A 59 -7.236 -11.268 -6.699 1.00 1.58 H new ATOM 0 HG3 LYS A 59 -8.224 -11.106 -5.261 1.00 1.58 H new ATOM 0 HD2 LYS A 59 -9.307 -11.151 -8.108 1.00 2.11 H new ATOM 0 HD3 LYS A 59 -9.271 -12.536 -7.035 1.00 2.11 H new ATOM 0 HE2 LYS A 59 -10.493 -10.276 -5.679 1.00 2.48 H new ATOM 0 HE3 LYS A 59 -11.278 -10.535 -7.225 1.00 2.48 H new ATOM 0 HZ1 LYS A 59 -11.980 -11.847 -5.065 1.00 3.58 H new ATOM 0 HZ2 LYS A 59 -12.063 -12.561 -6.604 1.00 3.58 H new ATOM 0 HZ3 LYS A 59 -10.754 -12.904 -5.578 1.00 3.58 H new ATOM 619 N GLU A 60 -7.291 -7.724 -3.254 1.00 1.70 N ATOM 620 CA GLU A 60 -6.157 -7.556 -2.349 1.00 2.39 C ATOM 621 C GLU A 60 -5.897 -8.797 -1.498 1.00 2.63 C ATOM 622 O GLU A 60 -4.808 -9.363 -1.536 1.00 3.06 O ATOM 623 CB GLU A 60 -6.351 -6.339 -1.437 1.00 2.99 C ATOM 624 CG GLU A 60 -7.713 -6.254 -0.766 1.00 3.19 C ATOM 625 CD GLU A 60 -7.793 -5.118 0.237 1.00 3.81 C ATOM 626 OE1 GLU A 60 -8.080 -3.977 -0.179 1.00 4.34 O ATOM 627 OE2 GLU A 60 -7.565 -5.372 1.438 1.00 4.12 O ATOM 0 H GLU A 60 -8.117 -7.179 -3.004 1.00 1.70 H new ATOM 0 HA GLU A 60 -5.285 -7.397 -2.983 1.00 2.39 H new ATOM 0 HB2 GLU A 60 -5.582 -6.355 -0.665 1.00 2.99 H new ATOM 0 HB3 GLU A 60 -6.194 -5.434 -2.024 1.00 2.99 H new ATOM 0 HG2 GLU A 60 -8.482 -6.119 -1.527 1.00 3.19 H new ATOM 0 HG3 GLU A 60 -7.926 -7.196 -0.261 1.00 3.19 H new ATOM 634 N ASP A 61 -6.890 -9.203 -0.717 1.00 2.55 N ATOM 635 CA ASP A 61 -6.746 -10.365 0.154 1.00 3.03 C ATOM 636 C ASP A 61 -7.559 -11.546 -0.350 1.00 2.75 C ATOM 637 O ASP A 61 -8.102 -12.319 0.436 1.00 3.24 O ATOM 638 CB ASP A 61 -7.165 -10.012 1.582 1.00 3.39 C ATOM 639 CG ASP A 61 -8.565 -9.436 1.650 1.00 3.64 C ATOM 640 OD1 ASP A 61 -8.705 -8.200 1.542 1.00 3.74 O ATOM 641 OD2 ASP A 61 -9.522 -10.221 1.813 1.00 4.14 O ATOM 0 H ASP A 61 -7.801 -8.747 -0.668 1.00 2.55 H new ATOM 0 HA ASP A 61 -5.695 -10.654 0.148 1.00 3.03 H new ATOM 0 HB2 ASP A 61 -7.113 -10.906 2.204 1.00 3.39 H new ATOM 0 HB3 ASP A 61 -6.459 -9.293 1.997 1.00 3.39 H new ATOM 646 N ARG A 62 -7.657 -11.670 -1.664 1.00 2.05 N ATOM 647 CA ARG A 62 -8.426 -12.751 -2.260 1.00 1.85 C ATOM 648 C ARG A 62 -7.511 -13.828 -2.864 1.00 1.59 C ATOM 649 O ARG A 62 -6.878 -14.584 -2.125 1.00 1.46 O ATOM 650 CB ARG A 62 -9.398 -12.184 -3.299 1.00 1.66 C ATOM 651 CG ARG A 62 -10.028 -10.862 -2.880 1.00 1.75 C ATOM 652 CD ARG A 62 -11.108 -11.069 -1.823 1.00 1.97 C ATOM 653 NE ARG A 62 -12.122 -12.030 -2.255 1.00 2.85 N ATOM 654 CZ ARG A 62 -13.225 -12.313 -1.568 1.00 3.70 C ATOM 655 NH1 ARG A 62 -13.467 -11.716 -0.408 1.00 3.87 N ATOM 656 NH2 ARG A 62 -14.092 -13.197 -2.044 1.00 4.75 N ATOM 0 H ARG A 62 -7.217 -11.040 -2.335 1.00 2.05 H new ATOM 0 HA ARG A 62 -9.006 -13.240 -1.477 1.00 1.85 H new ATOM 0 HB2 ARG A 62 -8.869 -12.043 -4.242 1.00 1.66 H new ATOM 0 HB3 ARG A 62 -10.188 -12.912 -3.482 1.00 1.66 H new ATOM 0 HG2 ARG A 62 -9.257 -10.198 -2.489 1.00 1.75 H new ATOM 0 HG3 ARG A 62 -10.460 -10.371 -3.752 1.00 1.75 H new ATOM 0 HD2 ARG A 62 -10.648 -11.419 -0.899 1.00 1.97 H new ATOM 0 HD3 ARG A 62 -11.585 -10.114 -1.601 1.00 1.97 H new ATOM 0 HE ARG A 62 -11.974 -12.514 -3.140 1.00 2.85 H new ATOM 0 HH11 ARG A 62 -12.805 -11.035 -0.037 1.00 3.87 H new ATOM 0 HH12 ARG A 62 -14.315 -11.938 0.113 1.00 3.87 H new ATOM 0 HH21 ARG A 62 -13.912 -13.659 -2.936 1.00 4.75 H new ATOM 0 HH22 ARG A 62 -14.938 -13.415 -1.518 1.00 4.75 H new ATOM 670 N ARG A 63 -7.444 -13.912 -4.195 1.00 1.67 N ATOM 671 CA ARG A 63 -6.607 -14.913 -4.851 1.00 1.61 C ATOM 672 C ARG A 63 -5.261 -14.332 -5.275 1.00 1.14 C ATOM 673 O ARG A 63 -4.214 -14.936 -5.042 1.00 1.24 O ATOM 674 CB ARG A 63 -7.334 -15.502 -6.068 1.00 1.82 C ATOM 675 CG ARG A 63 -7.425 -14.553 -7.253 1.00 1.69 C ATOM 676 CD ARG A 63 -8.097 -15.210 -8.450 1.00 1.85 C ATOM 677 NE ARG A 63 -9.548 -15.020 -8.443 1.00 2.48 N ATOM 678 CZ ARG A 63 -10.428 -15.986 -8.180 1.00 3.21 C ATOM 679 NH1 ARG A 63 -10.017 -17.208 -7.858 1.00 3.44 N ATOM 680 NH2 ARG A 63 -11.728 -15.727 -8.231 1.00 4.15 N ATOM 0 H ARG A 63 -7.956 -13.303 -4.833 1.00 1.67 H new ATOM 0 HA ARG A 63 -6.415 -15.706 -4.129 1.00 1.61 H new ATOM 0 HB2 ARG A 63 -6.819 -16.410 -6.382 1.00 1.82 H new ATOM 0 HB3 ARG A 63 -8.341 -15.793 -5.771 1.00 1.82 H new ATOM 0 HG2 ARG A 63 -7.985 -13.663 -6.965 1.00 1.69 H new ATOM 0 HG3 ARG A 63 -6.424 -14.223 -7.533 1.00 1.69 H new ATOM 0 HD2 ARG A 63 -7.683 -14.796 -9.369 1.00 1.85 H new ATOM 0 HD3 ARG A 63 -7.872 -16.277 -8.451 1.00 1.85 H new ATOM 0 HE ARG A 63 -9.909 -14.089 -8.653 1.00 2.48 H new ATOM 0 HH11 ARG A 63 -9.019 -17.414 -7.810 1.00 3.44 H new ATOM 0 HH12 ARG A 63 -10.699 -17.940 -7.659 1.00 3.44 H new ATOM 0 HH21 ARG A 63 -12.052 -14.790 -8.471 1.00 4.15 H new ATOM 0 HH22 ARG A 63 -12.403 -16.465 -8.030 1.00 4.15 H new ATOM 694 N ASP A 64 -5.294 -13.169 -5.917 1.00 0.85 N ATOM 695 CA ASP A 64 -4.078 -12.522 -6.396 1.00 0.59 C ATOM 696 C ASP A 64 -3.591 -11.453 -5.423 1.00 0.48 C ATOM 697 O ASP A 64 -3.506 -10.274 -5.767 1.00 0.41 O ATOM 698 CB ASP A 64 -4.331 -11.899 -7.769 1.00 0.88 C ATOM 699 CG ASP A 64 -3.055 -11.426 -8.435 1.00 1.20 C ATOM 700 OD1 ASP A 64 -2.013 -11.367 -7.750 1.00 1.49 O ATOM 701 OD2 ASP A 64 -3.098 -11.112 -9.644 1.00 1.70 O ATOM 0 H ASP A 64 -6.151 -12.654 -6.118 1.00 0.85 H new ATOM 0 HA ASP A 64 -3.300 -13.282 -6.474 1.00 0.59 H new ATOM 0 HB2 ASP A 64 -4.823 -12.630 -8.411 1.00 0.88 H new ATOM 0 HB3 ASP A 64 -5.015 -11.057 -7.662 1.00 0.88 H new ATOM 706 N ASP A 65 -3.272 -11.872 -4.205 1.00 0.52 N ATOM 707 CA ASP A 65 -2.797 -10.950 -3.183 1.00 0.47 C ATOM 708 C ASP A 65 -1.497 -10.271 -3.611 1.00 0.40 C ATOM 709 O ASP A 65 -1.233 -9.129 -3.241 1.00 0.34 O ATOM 710 CB ASP A 65 -2.592 -11.680 -1.854 1.00 0.60 C ATOM 711 CG ASP A 65 -3.719 -12.645 -1.541 1.00 1.83 C ATOM 712 OD1 ASP A 65 -3.821 -13.684 -2.228 1.00 2.36 O ATOM 713 OD2 ASP A 65 -4.501 -12.362 -0.609 1.00 2.74 O ATOM 0 H ASP A 65 -3.334 -12.844 -3.902 1.00 0.52 H new ATOM 0 HA ASP A 65 -3.558 -10.181 -3.052 1.00 0.47 H new ATOM 0 HB2 ASP A 65 -1.649 -12.226 -1.885 1.00 0.60 H new ATOM 0 HB3 ASP A 65 -2.511 -10.948 -1.050 1.00 0.60 H new ATOM 718 N ALA A 66 -0.687 -10.982 -4.392 1.00 0.47 N ATOM 719 CA ALA A 66 0.584 -10.440 -4.863 1.00 0.50 C ATOM 720 C ALA A 66 0.378 -9.162 -5.669 1.00 0.44 C ATOM 721 O ALA A 66 1.025 -8.150 -5.411 1.00 0.45 O ATOM 722 CB ALA A 66 1.330 -11.463 -5.700 1.00 0.63 C ATOM 0 H ALA A 66 -0.887 -11.930 -4.711 1.00 0.47 H new ATOM 0 HA ALA A 66 1.181 -10.199 -3.983 1.00 0.50 H new ATOM 0 HB1 ALA A 66 2.274 -11.037 -6.040 1.00 0.63 H new ATOM 0 HB2 ALA A 66 1.528 -12.350 -5.099 1.00 0.63 H new ATOM 0 HB3 ALA A 66 0.724 -11.738 -6.564 1.00 0.63 H new ATOM 728 N SER A 67 -0.534 -9.209 -6.640 1.00 0.41 N ATOM 729 CA SER A 67 -0.824 -8.043 -7.470 1.00 0.40 C ATOM 730 C SER A 67 -1.060 -6.830 -6.592 1.00 0.32 C ATOM 731 O SER A 67 -0.562 -5.738 -6.868 1.00 0.36 O ATOM 732 CB SER A 67 -2.044 -8.298 -8.341 1.00 0.39 C ATOM 733 OG SER A 67 -2.139 -7.346 -9.384 1.00 0.44 O ATOM 0 H SER A 67 -1.082 -10.038 -6.869 1.00 0.41 H new ATOM 0 HA SER A 67 0.032 -7.856 -8.118 1.00 0.40 H new ATOM 0 HB2 SER A 67 -1.988 -9.301 -8.765 1.00 0.39 H new ATOM 0 HB3 SER A 67 -2.945 -8.261 -7.729 1.00 0.39 H new ATOM 0 HG SER A 67 -2.317 -6.461 -9.004 1.00 0.44 H new ATOM 739 N ARG A 68 -1.797 -7.046 -5.511 1.00 0.28 N ATOM 740 CA ARG A 68 -2.064 -5.978 -4.564 1.00 0.24 C ATOM 741 C ARG A 68 -0.736 -5.459 -4.032 1.00 0.22 C ATOM 742 O ARG A 68 -0.404 -4.285 -4.186 1.00 0.29 O ATOM 743 CB ARG A 68 -2.935 -6.465 -3.405 1.00 0.25 C ATOM 744 CG ARG A 68 -3.173 -5.397 -2.350 1.00 0.40 C ATOM 745 CD ARG A 68 -2.135 -5.467 -1.241 1.00 0.67 C ATOM 746 NE ARG A 68 -2.453 -6.517 -0.275 1.00 1.77 N ATOM 747 CZ ARG A 68 -1.615 -7.485 0.088 1.00 2.72 C ATOM 748 NH1 ARG A 68 -0.399 -7.560 -0.433 1.00 3.09 N ATOM 749 NH2 ARG A 68 -1.999 -8.384 0.984 1.00 3.77 N ATOM 0 H ARG A 68 -2.217 -7.944 -5.271 1.00 0.28 H new ATOM 0 HA ARG A 68 -2.608 -5.182 -5.072 1.00 0.24 H new ATOM 0 HB2 ARG A 68 -3.895 -6.802 -3.796 1.00 0.25 H new ATOM 0 HB3 ARG A 68 -2.460 -7.328 -2.939 1.00 0.25 H new ATOM 0 HG2 ARG A 68 -3.144 -4.412 -2.815 1.00 0.40 H new ATOM 0 HG3 ARG A 68 -4.169 -5.519 -1.925 1.00 0.40 H new ATOM 0 HD2 ARG A 68 -1.152 -5.654 -1.673 1.00 0.67 H new ATOM 0 HD3 ARG A 68 -2.081 -4.506 -0.730 1.00 0.67 H new ATOM 0 HE ARG A 68 -3.380 -6.507 0.150 1.00 1.77 H new ATOM 0 HH11 ARG A 68 -0.095 -6.871 -1.121 1.00 3.09 H new ATOM 0 HH12 ARG A 68 0.234 -8.307 -0.146 1.00 3.09 H new ATOM 0 HH21 ARG A 68 -2.933 -8.331 1.391 1.00 3.77 H new ATOM 0 HH22 ARG A 68 -1.361 -9.128 1.266 1.00 3.77 H new ATOM 763 N GLU A 69 0.034 -6.366 -3.427 1.00 0.22 N ATOM 764 CA GLU A 69 1.344 -6.026 -2.897 1.00 0.21 C ATOM 765 C GLU A 69 2.137 -5.286 -3.965 1.00 0.19 C ATOM 766 O GLU A 69 2.674 -4.206 -3.722 1.00 0.22 O ATOM 767 CB GLU A 69 2.075 -7.298 -2.460 1.00 0.27 C ATOM 768 CG GLU A 69 3.406 -7.045 -1.787 1.00 0.28 C ATOM 769 CD GLU A 69 4.011 -8.305 -1.196 1.00 0.36 C ATOM 770 OE1 GLU A 69 4.196 -9.285 -1.948 1.00 0.43 O ATOM 771 OE2 GLU A 69 4.296 -8.313 0.020 1.00 0.79 O ATOM 0 H GLU A 69 -0.233 -7.342 -3.295 1.00 0.22 H new ATOM 0 HA GLU A 69 1.236 -5.380 -2.026 1.00 0.21 H new ATOM 0 HB2 GLU A 69 1.435 -7.856 -1.777 1.00 0.27 H new ATOM 0 HB3 GLU A 69 2.236 -7.930 -3.333 1.00 0.27 H new ATOM 0 HG2 GLU A 69 4.100 -6.619 -2.512 1.00 0.28 H new ATOM 0 HG3 GLU A 69 3.275 -6.305 -0.998 1.00 0.28 H new ATOM 778 N GLU A 70 2.172 -5.867 -5.162 1.00 0.27 N ATOM 779 CA GLU A 70 2.863 -5.264 -6.293 1.00 0.29 C ATOM 780 C GLU A 70 2.422 -3.816 -6.461 1.00 0.27 C ATOM 781 O GLU A 70 3.222 -2.889 -6.340 1.00 0.28 O ATOM 782 CB GLU A 70 2.556 -6.054 -7.568 1.00 0.35 C ATOM 783 CG GLU A 70 3.605 -5.901 -8.654 1.00 0.42 C ATOM 784 CD GLU A 70 4.919 -6.569 -8.298 1.00 0.64 C ATOM 785 OE1 GLU A 70 5.558 -6.138 -7.315 1.00 1.27 O ATOM 786 OE2 GLU A 70 5.311 -7.520 -9.005 1.00 1.11 O ATOM 0 H GLU A 70 1.726 -6.760 -5.372 1.00 0.27 H new ATOM 0 HA GLU A 70 3.937 -5.287 -6.108 1.00 0.29 H new ATOM 0 HB2 GLU A 70 2.460 -7.110 -7.315 1.00 0.35 H new ATOM 0 HB3 GLU A 70 1.591 -5.731 -7.960 1.00 0.35 H new ATOM 0 HG2 GLU A 70 3.225 -6.327 -9.583 1.00 0.42 H new ATOM 0 HG3 GLU A 70 3.779 -4.841 -8.838 1.00 0.42 H new ATOM 793 N THR A 71 1.135 -3.628 -6.735 1.00 0.27 N ATOM 794 CA THR A 71 0.585 -2.287 -6.912 1.00 0.27 C ATOM 795 C THR A 71 0.944 -1.394 -5.735 1.00 0.23 C ATOM 796 O THR A 71 1.473 -0.297 -5.917 1.00 0.28 O ATOM 797 CB THR A 71 -0.930 -2.329 -7.051 1.00 0.28 C ATOM 798 OG1 THR A 71 -1.310 -3.074 -8.194 1.00 0.35 O ATOM 799 CG2 THR A 71 -1.537 -0.947 -7.166 1.00 0.31 C ATOM 0 H THR A 71 0.456 -4.382 -6.839 1.00 0.27 H new ATOM 0 HA THR A 71 1.019 -1.880 -7.825 1.00 0.27 H new ATOM 0 HB THR A 71 -1.304 -2.804 -6.144 1.00 0.28 H new ATOM 0 HG1 THR A 71 -2.020 -3.705 -7.952 1.00 0.35 H new ATOM 0 HG21 THR A 71 -2.619 -1.032 -7.263 1.00 0.31 H new ATOM 0 HG22 THR A 71 -1.297 -0.369 -6.274 1.00 0.31 H new ATOM 0 HG23 THR A 71 -1.132 -0.444 -8.044 1.00 0.31 H new ATOM 807 N ALA A 72 0.664 -1.870 -4.525 1.00 0.16 N ATOM 808 CA ALA A 72 0.974 -1.100 -3.332 1.00 0.15 C ATOM 809 C ALA A 72 2.421 -0.631 -3.408 1.00 0.17 C ATOM 810 O ALA A 72 2.720 0.543 -3.191 1.00 0.23 O ATOM 811 CB ALA A 72 0.704 -1.915 -2.074 1.00 0.16 C ATOM 0 H ALA A 72 0.228 -2.775 -4.349 1.00 0.16 H new ATOM 0 HA ALA A 72 0.327 -0.224 -3.280 1.00 0.15 H new ATOM 0 HB1 ALA A 72 0.944 -1.317 -1.195 1.00 0.16 H new ATOM 0 HB2 ALA A 72 -0.348 -2.200 -2.044 1.00 0.16 H new ATOM 0 HB3 ALA A 72 1.323 -2.812 -2.082 1.00 0.16 H new ATOM 817 N HIS A 73 3.305 -1.555 -3.769 1.00 0.17 N ATOM 818 CA HIS A 73 4.716 -1.231 -3.933 1.00 0.23 C ATOM 819 C HIS A 73 4.850 -0.110 -4.960 1.00 0.25 C ATOM 820 O HIS A 73 5.514 0.898 -4.721 1.00 0.32 O ATOM 821 CB HIS A 73 5.504 -2.455 -4.406 1.00 0.27 C ATOM 822 CG HIS A 73 5.801 -3.440 -3.323 1.00 0.28 C ATOM 823 ND1 HIS A 73 6.698 -3.194 -2.310 1.00 0.33 N ATOM 824 CD2 HIS A 73 5.319 -4.685 -3.102 1.00 0.28 C ATOM 825 CE1 HIS A 73 6.762 -4.241 -1.514 1.00 0.35 C ATOM 826 NE2 HIS A 73 5.933 -5.164 -1.970 1.00 0.31 N ATOM 0 H HIS A 73 3.070 -2.530 -3.953 1.00 0.17 H new ATOM 0 HA HIS A 73 5.120 -0.913 -2.972 1.00 0.23 H new ATOM 0 HB2 HIS A 73 4.941 -2.955 -5.194 1.00 0.27 H new ATOM 0 HB3 HIS A 73 6.443 -2.122 -4.848 1.00 0.27 H new ATOM 0 HD1 HIS A 73 7.232 -2.333 -2.193 1.00 0.33 H new ATOM 0 HD2 HIS A 73 4.588 -5.205 -3.703 1.00 0.28 H new ATOM 0 HE1 HIS A 73 7.386 -4.330 -0.637 1.00 0.35 H new ATOM 834 N LYS A 74 4.200 -0.309 -6.106 1.00 0.23 N ATOM 835 CA LYS A 74 4.218 0.663 -7.192 1.00 0.28 C ATOM 836 C LYS A 74 3.727 2.026 -6.717 1.00 0.31 C ATOM 837 O LYS A 74 4.272 3.063 -7.097 1.00 0.54 O ATOM 838 CB LYS A 74 3.345 0.167 -8.348 1.00 0.37 C ATOM 839 CG LYS A 74 3.988 -0.954 -9.149 1.00 0.58 C ATOM 840 CD LYS A 74 3.031 -2.105 -9.401 1.00 0.64 C ATOM 841 CE LYS A 74 2.222 -1.883 -10.668 1.00 1.29 C ATOM 842 NZ LYS A 74 0.813 -2.342 -10.523 1.00 1.78 N ATOM 0 H LYS A 74 3.650 -1.145 -6.305 1.00 0.23 H new ATOM 0 HA LYS A 74 5.247 0.773 -7.535 1.00 0.28 H new ATOM 0 HB2 LYS A 74 2.391 -0.180 -7.951 1.00 0.37 H new ATOM 0 HB3 LYS A 74 3.128 1.002 -9.014 1.00 0.37 H new ATOM 0 HG2 LYS A 74 4.339 -0.561 -10.103 1.00 0.58 H new ATOM 0 HG3 LYS A 74 4.864 -1.323 -8.615 1.00 0.58 H new ATOM 0 HD2 LYS A 74 3.592 -3.036 -9.484 1.00 0.64 H new ATOM 0 HD3 LYS A 74 2.357 -2.213 -8.551 1.00 0.64 H new ATOM 0 HE2 LYS A 74 2.233 -0.823 -10.923 1.00 1.29 H new ATOM 0 HE3 LYS A 74 2.692 -2.415 -11.495 1.00 1.29 H new ATOM 0 HZ1 LYS A 74 0.347 -2.330 -11.452 1.00 1.78 H new ATOM 0 HZ2 LYS A 74 0.801 -3.310 -10.142 1.00 1.78 H new ATOM 0 HZ3 LYS A 74 0.306 -1.707 -9.873 1.00 1.78 H new ATOM 856 N VAL A 75 2.700 2.014 -5.881 1.00 0.21 N ATOM 857 CA VAL A 75 2.139 3.242 -5.347 1.00 0.21 C ATOM 858 C VAL A 75 3.085 3.868 -4.333 1.00 0.21 C ATOM 859 O VAL A 75 3.457 5.034 -4.450 1.00 0.29 O ATOM 860 CB VAL A 75 0.778 2.983 -4.698 1.00 0.20 C ATOM 861 CG1 VAL A 75 0.172 4.274 -4.158 1.00 0.24 C ATOM 862 CG2 VAL A 75 -0.136 2.323 -5.715 1.00 0.21 C ATOM 0 H VAL A 75 2.238 1.164 -5.558 1.00 0.21 H new ATOM 0 HA VAL A 75 2.003 3.935 -6.177 1.00 0.21 H new ATOM 0 HB VAL A 75 0.904 2.314 -3.847 1.00 0.20 H new ATOM 0 HG11 VAL A 75 -0.795 4.059 -3.702 1.00 0.24 H new ATOM 0 HG12 VAL A 75 0.838 4.704 -3.410 1.00 0.24 H new ATOM 0 HG13 VAL A 75 0.039 4.983 -4.975 1.00 0.24 H new ATOM 0 HG21 VAL A 75 -1.109 2.134 -5.261 1.00 0.21 H new ATOM 0 HG22 VAL A 75 -0.258 2.981 -6.575 1.00 0.21 H new ATOM 0 HG23 VAL A 75 0.302 1.379 -6.039 1.00 0.21 H new ATOM 872 N ALA A 76 3.471 3.084 -3.334 1.00 0.14 N ATOM 873 CA ALA A 76 4.378 3.560 -2.301 1.00 0.16 C ATOM 874 C ALA A 76 5.574 4.275 -2.915 1.00 0.19 C ATOM 875 O ALA A 76 5.950 5.364 -2.485 1.00 0.24 O ATOM 876 CB ALA A 76 4.830 2.407 -1.428 1.00 0.16 C ATOM 0 H ALA A 76 3.169 2.116 -3.219 1.00 0.14 H new ATOM 0 HA ALA A 76 3.844 4.278 -1.678 1.00 0.16 H new ATOM 0 HB1 ALA A 76 5.508 2.777 -0.659 1.00 0.16 H new ATOM 0 HB2 ALA A 76 3.962 1.947 -0.955 1.00 0.16 H new ATOM 0 HB3 ALA A 76 5.345 1.667 -2.041 1.00 0.16 H new ATOM 882 N TRP A 77 6.154 3.658 -3.935 1.00 0.18 N ATOM 883 CA TRP A 77 7.295 4.249 -4.619 1.00 0.23 C ATOM 884 C TRP A 77 6.919 5.627 -5.147 1.00 0.26 C ATOM 885 O TRP A 77 7.666 6.587 -4.982 1.00 0.30 O ATOM 886 CB TRP A 77 7.776 3.355 -5.757 1.00 0.26 C ATOM 887 CG TRP A 77 8.827 2.378 -5.331 1.00 0.25 C ATOM 888 CD1 TRP A 77 8.693 1.030 -5.270 1.00 0.32 C ATOM 889 CD2 TRP A 77 10.161 2.670 -4.899 1.00 0.29 C ATOM 890 NE1 TRP A 77 9.863 0.452 -4.839 1.00 0.32 N ATOM 891 CE2 TRP A 77 10.781 1.441 -4.603 1.00 0.30 C ATOM 892 CE3 TRP A 77 10.896 3.848 -4.736 1.00 0.43 C ATOM 893 CZ2 TRP A 77 12.096 1.357 -4.154 1.00 0.38 C ATOM 894 CZ3 TRP A 77 12.201 3.762 -4.288 1.00 0.54 C ATOM 895 CH2 TRP A 77 12.789 2.526 -4.004 1.00 0.50 C ATOM 0 H TRP A 77 5.856 2.755 -4.305 1.00 0.18 H new ATOM 0 HA TRP A 77 8.113 4.349 -3.906 1.00 0.23 H new ATOM 0 HB2 TRP A 77 6.926 2.810 -6.167 1.00 0.26 H new ATOM 0 HB3 TRP A 77 8.171 3.979 -6.559 1.00 0.26 H new ATOM 0 HD1 TRP A 77 7.794 0.488 -5.524 1.00 0.32 H new ATOM 0 HE1 TRP A 77 10.022 -0.548 -4.715 1.00 0.32 H new ATOM 0 HE3 TRP A 77 10.452 4.808 -4.956 1.00 0.43 H new ATOM 0 HZ2 TRP A 77 12.552 0.403 -3.932 1.00 0.38 H new ATOM 0 HZ3 TRP A 77 12.777 4.666 -4.155 1.00 0.54 H new ATOM 0 HH2 TRP A 77 13.812 2.494 -3.659 1.00 0.50 H new ATOM 906 N ALA A 78 5.745 5.724 -5.771 1.00 0.24 N ATOM 907 CA ALA A 78 5.272 6.999 -6.301 1.00 0.27 C ATOM 908 C ALA A 78 5.375 8.081 -5.232 1.00 0.29 C ATOM 909 O ALA A 78 5.782 9.209 -5.513 1.00 0.39 O ATOM 910 CB ALA A 78 3.840 6.876 -6.809 1.00 0.27 C ATOM 0 H ALA A 78 5.109 4.940 -5.920 1.00 0.24 H new ATOM 0 HA ALA A 78 5.903 7.281 -7.144 1.00 0.27 H new ATOM 0 HB1 ALA A 78 3.508 7.838 -7.199 1.00 0.27 H new ATOM 0 HB2 ALA A 78 3.798 6.129 -7.602 1.00 0.27 H new ATOM 0 HB3 ALA A 78 3.188 6.573 -5.990 1.00 0.27 H new ATOM 916 N ALA A 79 5.039 7.715 -3.997 1.00 0.24 N ATOM 917 CA ALA A 79 5.129 8.632 -2.875 1.00 0.24 C ATOM 918 C ALA A 79 6.591 8.907 -2.580 1.00 0.25 C ATOM 919 O ALA A 79 6.998 10.051 -2.379 1.00 0.32 O ATOM 920 CB ALA A 79 4.430 8.049 -1.655 1.00 0.23 C ATOM 0 H ALA A 79 4.701 6.784 -3.753 1.00 0.24 H new ATOM 0 HA ALA A 79 4.631 9.569 -3.126 1.00 0.24 H new ATOM 0 HB1 ALA A 79 4.507 8.749 -0.823 1.00 0.23 H new ATOM 0 HB2 ALA A 79 3.379 7.874 -1.887 1.00 0.23 H new ATOM 0 HB3 ALA A 79 4.903 7.106 -1.381 1.00 0.23 H new ATOM 926 N VAL A 80 7.376 7.838 -2.573 1.00 0.21 N ATOM 927 CA VAL A 80 8.793 7.935 -2.322 1.00 0.22 C ATOM 928 C VAL A 80 9.470 8.804 -3.381 1.00 0.26 C ATOM 929 O VAL A 80 10.245 9.694 -3.048 1.00 0.31 O ATOM 930 CB VAL A 80 9.436 6.536 -2.273 1.00 0.19 C ATOM 931 CG1 VAL A 80 10.939 6.656 -2.141 1.00 0.19 C ATOM 932 CG2 VAL A 80 8.863 5.751 -1.108 1.00 0.20 C ATOM 0 H VAL A 80 7.044 6.888 -2.741 1.00 0.21 H new ATOM 0 HA VAL A 80 8.935 8.408 -1.350 1.00 0.22 H new ATOM 0 HB VAL A 80 9.213 6.007 -3.200 1.00 0.19 H new ATOM 0 HG11 VAL A 80 11.382 5.661 -2.107 1.00 0.19 H new ATOM 0 HG12 VAL A 80 11.337 7.202 -2.997 1.00 0.19 H new ATOM 0 HG13 VAL A 80 11.182 7.192 -1.224 1.00 0.19 H new ATOM 0 HG21 VAL A 80 9.320 4.762 -1.076 1.00 0.20 H new ATOM 0 HG22 VAL A 80 9.072 6.277 -0.177 1.00 0.20 H new ATOM 0 HG23 VAL A 80 7.785 5.649 -1.233 1.00 0.20 H new ATOM 942 N LYS A 81 9.173 8.559 -4.652 1.00 0.25 N ATOM 943 CA LYS A 81 9.760 9.344 -5.733 1.00 0.31 C ATOM 944 C LYS A 81 9.249 10.787 -5.711 1.00 0.40 C ATOM 945 O LYS A 81 9.799 11.660 -6.381 1.00 0.66 O ATOM 946 CB LYS A 81 9.434 8.707 -7.084 1.00 0.36 C ATOM 947 CG LYS A 81 10.014 7.313 -7.256 1.00 0.45 C ATOM 948 CD LYS A 81 10.048 6.898 -8.718 1.00 0.73 C ATOM 949 CE LYS A 81 10.034 5.385 -8.868 1.00 0.68 C ATOM 950 NZ LYS A 81 10.608 4.950 -10.171 1.00 1.55 N ATOM 0 H LYS A 81 8.533 7.827 -4.959 1.00 0.25 H new ATOM 0 HA LYS A 81 10.840 9.358 -5.587 1.00 0.31 H new ATOM 0 HB2 LYS A 81 8.351 8.658 -7.201 1.00 0.36 H new ATOM 0 HB3 LYS A 81 9.812 9.349 -7.880 1.00 0.36 H new ATOM 0 HG2 LYS A 81 11.023 7.285 -6.846 1.00 0.45 H new ATOM 0 HG3 LYS A 81 9.419 6.598 -6.688 1.00 0.45 H new ATOM 0 HD2 LYS A 81 9.190 7.324 -9.238 1.00 0.73 H new ATOM 0 HD3 LYS A 81 10.942 7.303 -9.192 1.00 0.73 H new ATOM 0 HE2 LYS A 81 10.601 4.934 -8.053 1.00 0.68 H new ATOM 0 HE3 LYS A 81 9.010 5.021 -8.783 1.00 0.68 H new ATOM 0 HZ1 LYS A 81 10.580 3.912 -10.234 1.00 1.55 H new ATOM 0 HZ2 LYS A 81 10.052 5.359 -10.949 1.00 1.55 H new ATOM 0 HZ3 LYS A 81 11.594 5.275 -10.242 1.00 1.55 H new ATOM 964 N HIS A 82 8.201 11.026 -4.928 1.00 0.32 N ATOM 965 CA HIS A 82 7.622 12.357 -4.802 1.00 0.37 C ATOM 966 C HIS A 82 8.344 13.161 -3.727 1.00 0.61 C ATOM 967 O HIS A 82 8.663 14.335 -3.914 1.00 1.20 O ATOM 968 CB HIS A 82 6.133 12.258 -4.459 1.00 0.54 C ATOM 969 CG HIS A 82 5.298 13.325 -5.096 1.00 0.67 C ATOM 970 ND1 HIS A 82 4.984 13.336 -6.438 1.00 1.21 N ATOM 971 CD2 HIS A 82 4.706 14.422 -4.566 1.00 1.16 C ATOM 972 CE1 HIS A 82 4.239 14.391 -6.708 1.00 1.10 C ATOM 973 NE2 HIS A 82 4.054 15.067 -5.589 1.00 1.00 N ATOM 0 H HIS A 82 7.735 10.311 -4.370 1.00 0.32 H new ATOM 0 HA HIS A 82 7.737 12.868 -5.758 1.00 0.37 H new ATOM 0 HB2 HIS A 82 5.761 11.282 -4.772 1.00 0.54 H new ATOM 0 HB3 HIS A 82 6.014 12.313 -3.377 1.00 0.54 H new ATOM 0 HD2 HIS A 82 4.740 14.732 -3.532 1.00 1.16 H new ATOM 0 HE1 HIS A 82 3.847 14.656 -7.679 1.00 1.10 H new ATOM 0 HE2 HIS A 82 3.515 15.928 -5.499 1.00 1.00 H new ATOM 981 N GLU A 83 8.587 12.513 -2.594 1.00 0.36 N ATOM 982 CA GLU A 83 9.260 13.148 -1.466 1.00 0.48 C ATOM 983 C GLU A 83 10.734 12.773 -1.412 1.00 0.45 C ATOM 984 O GLU A 83 11.503 13.369 -0.663 1.00 0.86 O ATOM 985 CB GLU A 83 8.575 12.745 -0.157 1.00 0.65 C ATOM 986 CG GLU A 83 7.107 12.388 -0.329 1.00 0.70 C ATOM 987 CD GLU A 83 6.257 12.780 0.864 1.00 0.99 C ATOM 988 OE1 GLU A 83 6.656 13.705 1.602 1.00 1.20 O ATOM 989 OE2 GLU A 83 5.191 12.159 1.061 1.00 1.34 O ATOM 0 H GLU A 83 8.326 11.541 -2.431 1.00 0.36 H new ATOM 0 HA GLU A 83 9.192 14.228 -1.600 1.00 0.48 H new ATOM 0 HB2 GLU A 83 9.101 11.892 0.272 1.00 0.65 H new ATOM 0 HB3 GLU A 83 8.661 13.564 0.557 1.00 0.65 H new ATOM 0 HG2 GLU A 83 6.721 12.882 -1.221 1.00 0.70 H new ATOM 0 HG3 GLU A 83 7.017 11.314 -0.495 1.00 0.70 H new ATOM 996 N TYR A 84 11.112 11.761 -2.183 1.00 0.32 N ATOM 997 CA TYR A 84 12.493 11.282 -2.204 1.00 0.35 C ATOM 998 C TYR A 84 13.002 11.057 -3.628 1.00 0.39 C ATOM 999 O TYR A 84 12.247 10.686 -4.524 1.00 0.45 O ATOM 1000 CB TYR A 84 12.604 9.988 -1.395 1.00 0.30 C ATOM 1001 CG TYR A 84 12.640 10.222 0.096 1.00 0.26 C ATOM 1002 CD1 TYR A 84 11.467 10.361 0.826 1.00 0.29 C ATOM 1003 CD2 TYR A 84 13.847 10.320 0.770 1.00 0.36 C ATOM 1004 CE1 TYR A 84 11.501 10.588 2.188 1.00 0.32 C ATOM 1005 CE2 TYR A 84 13.887 10.551 2.129 1.00 0.36 C ATOM 1006 CZ TYR A 84 12.713 10.682 2.834 1.00 0.29 C ATOM 1007 OH TYR A 84 12.753 10.912 4.189 1.00 0.36 O ATOM 0 H TYR A 84 10.482 11.254 -2.804 1.00 0.32 H new ATOM 0 HA TYR A 84 13.118 12.053 -1.754 1.00 0.35 H new ATOM 0 HB2 TYR A 84 11.759 9.343 -1.635 1.00 0.30 H new ATOM 0 HB3 TYR A 84 13.507 9.455 -1.695 1.00 0.30 H new ATOM 0 HD1 TYR A 84 10.515 10.291 0.322 1.00 0.29 H new ATOM 0 HD2 TYR A 84 14.772 10.214 0.222 1.00 0.36 H new ATOM 0 HE1 TYR A 84 10.581 10.691 2.744 1.00 0.32 H new ATOM 0 HE2 TYR A 84 14.836 10.629 2.638 1.00 0.36 H new ATOM 0 HH TYR A 84 13.686 10.949 4.487 1.00 0.36 H new ATOM 1017 N ALA A 85 14.300 11.289 -3.814 1.00 0.44 N ATOM 1018 CA ALA A 85 14.947 11.118 -5.112 1.00 0.51 C ATOM 1019 C ALA A 85 16.106 10.130 -5.015 1.00 0.64 C ATOM 1020 O ALA A 85 16.767 10.049 -3.982 1.00 0.68 O ATOM 1021 CB ALA A 85 15.444 12.462 -5.628 1.00 0.52 C ATOM 0 H ALA A 85 14.929 11.599 -3.073 1.00 0.44 H new ATOM 0 HA ALA A 85 14.214 10.716 -5.812 1.00 0.51 H new ATOM 0 HB1 ALA A 85 15.925 12.325 -6.596 1.00 0.52 H new ATOM 0 HB2 ALA A 85 14.601 13.145 -5.735 1.00 0.52 H new ATOM 0 HB3 ALA A 85 16.162 12.880 -4.922 1.00 0.52 H new ATOM 1027 N LYS A 86 16.363 9.390 -6.094 1.00 0.80 N ATOM 1028 CA LYS A 86 17.461 8.424 -6.106 1.00 1.00 C ATOM 1029 C LYS A 86 18.673 8.990 -6.831 1.00 1.41 C ATOM 1030 O LYS A 86 18.602 9.309 -8.019 1.00 1.94 O ATOM 1031 CB LYS A 86 17.045 7.113 -6.781 1.00 1.31 C ATOM 1032 CG LYS A 86 18.001 5.962 -6.513 1.00 1.31 C ATOM 1033 CD LYS A 86 17.511 4.669 -7.146 1.00 1.52 C ATOM 1034 CE LYS A 86 17.767 4.646 -8.646 1.00 2.11 C ATOM 1035 NZ LYS A 86 16.538 4.309 -9.419 1.00 3.09 N ATOM 0 H LYS A 86 15.831 9.440 -6.963 1.00 0.80 H new ATOM 0 HA LYS A 86 17.719 8.222 -5.067 1.00 1.00 H new ATOM 0 HB2 LYS A 86 16.049 6.836 -6.435 1.00 1.31 H new ATOM 0 HB3 LYS A 86 16.975 7.274 -7.857 1.00 1.31 H new ATOM 0 HG2 LYS A 86 18.988 6.209 -6.905 1.00 1.31 H new ATOM 0 HG3 LYS A 86 18.111 5.823 -5.438 1.00 1.31 H new ATOM 0 HD2 LYS A 86 18.012 3.822 -6.678 1.00 1.52 H new ATOM 0 HD3 LYS A 86 16.444 4.552 -6.957 1.00 1.52 H new ATOM 0 HE2 LYS A 86 18.140 5.619 -8.965 1.00 2.11 H new ATOM 0 HE3 LYS A 86 18.546 3.917 -8.869 1.00 2.11 H new ATOM 0 HZ1 LYS A 86 16.758 4.304 -10.436 1.00 3.09 H new ATOM 0 HZ2 LYS A 86 16.196 3.369 -9.134 1.00 3.09 H new ATOM 0 HZ3 LYS A 86 15.802 5.018 -9.227 1.00 3.09 H new ATOM 1049 N GLY A 87 19.790 9.107 -6.121 1.00 1.29 N ATOM 1050 CA GLY A 87 20.997 9.627 -6.733 1.00 1.77 C ATOM 1051 C GLY A 87 21.669 8.598 -7.621 1.00 2.25 C ATOM 1052 O GLY A 87 21.042 7.617 -8.022 1.00 2.39 O ATOM 0 H GLY A 87 19.880 8.852 -5.137 1.00 1.29 H new ATOM 0 HA2 GLY A 87 20.753 10.511 -7.322 1.00 1.77 H new ATOM 0 HA3 GLY A 87 21.691 9.944 -5.955 1.00 1.77 H new ATOM 1056 N ASP A 88 22.939 8.817 -7.939 1.00 2.65 N ATOM 1057 CA ASP A 88 23.679 7.892 -8.792 1.00 3.15 C ATOM 1058 C ASP A 88 24.437 6.855 -7.967 1.00 2.99 C ATOM 1059 O ASP A 88 25.555 6.471 -8.312 1.00 3.40 O ATOM 1060 CB ASP A 88 24.652 8.656 -9.692 1.00 3.64 C ATOM 1061 CG ASP A 88 25.481 9.668 -8.923 1.00 3.89 C ATOM 1062 OD1 ASP A 88 25.941 9.338 -7.809 1.00 4.11 O ATOM 1063 OD2 ASP A 88 25.669 10.793 -9.435 1.00 4.30 O ATOM 0 H ASP A 88 23.477 9.623 -7.621 1.00 2.65 H new ATOM 0 HA ASP A 88 22.954 7.366 -9.414 1.00 3.15 H new ATOM 0 HB2 ASP A 88 25.316 7.948 -10.187 1.00 3.64 H new ATOM 0 HB3 ASP A 88 24.092 9.169 -10.474 1.00 3.64 H new ATOM 1068 N ASP A 89 23.821 6.398 -6.881 1.00 2.50 N ATOM 1069 CA ASP A 89 24.436 5.397 -6.013 1.00 2.33 C ATOM 1070 C ASP A 89 23.438 4.313 -5.606 1.00 1.98 C ATOM 1071 O ASP A 89 23.722 3.490 -4.734 1.00 1.80 O ATOM 1072 CB ASP A 89 24.995 6.058 -4.770 1.00 2.17 C ATOM 1073 CG ASP A 89 26.293 6.795 -5.031 1.00 2.86 C ATOM 1074 OD1 ASP A 89 26.284 7.740 -5.848 1.00 3.11 O ATOM 1075 OD2 ASP A 89 27.319 6.427 -4.422 1.00 3.51 O ATOM 0 H ASP A 89 22.896 6.705 -6.580 1.00 2.50 H new ATOM 0 HA ASP A 89 25.242 4.926 -6.576 1.00 2.33 H new ATOM 0 HB2 ASP A 89 24.259 6.757 -4.373 1.00 2.17 H new ATOM 0 HB3 ASP A 89 25.160 5.300 -4.004 1.00 2.17 H new ATOM 1080 N ASP A 90 22.265 4.328 -6.230 1.00 2.01 N ATOM 1081 CA ASP A 90 21.212 3.370 -5.933 1.00 1.83 C ATOM 1082 C ASP A 90 20.665 3.618 -4.545 1.00 1.46 C ATOM 1083 O ASP A 90 20.271 2.695 -3.842 1.00 1.56 O ATOM 1084 CB ASP A 90 21.733 1.951 -6.042 1.00 2.05 C ATOM 1085 CG ASP A 90 20.623 0.928 -6.167 1.00 2.47 C ATOM 1086 OD1 ASP A 90 20.187 0.660 -7.306 1.00 2.68 O ATOM 1087 OD2 ASP A 90 20.188 0.393 -5.125 1.00 2.98 O ATOM 0 H ASP A 90 22.020 5.004 -6.954 1.00 2.01 H new ATOM 0 HA ASP A 90 20.411 3.499 -6.661 1.00 1.83 H new ATOM 0 HB2 ASP A 90 22.390 1.875 -6.908 1.00 2.05 H new ATOM 0 HB3 ASP A 90 22.336 1.721 -5.163 1.00 2.05 H new ATOM 1092 N LYS A 91 20.646 4.883 -4.164 1.00 1.26 N ATOM 1093 CA LYS A 91 20.144 5.292 -2.867 1.00 0.94 C ATOM 1094 C LYS A 91 19.213 6.478 -3.045 1.00 0.97 C ATOM 1095 O LYS A 91 19.251 7.144 -4.077 1.00 1.41 O ATOM 1096 CB LYS A 91 21.303 5.657 -1.947 1.00 1.05 C ATOM 1097 CG LYS A 91 22.223 4.491 -1.627 1.00 0.97 C ATOM 1098 CD LYS A 91 23.132 4.808 -0.451 1.00 1.26 C ATOM 1099 CE LYS A 91 24.267 5.732 -0.859 1.00 1.48 C ATOM 1100 NZ LYS A 91 24.779 6.528 0.293 1.00 2.02 N ATOM 0 H LYS A 91 20.978 5.653 -4.745 1.00 1.26 H new ATOM 0 HA LYS A 91 19.594 4.469 -2.412 1.00 0.94 H new ATOM 0 HB2 LYS A 91 21.887 6.452 -2.412 1.00 1.05 H new ATOM 0 HB3 LYS A 91 20.903 6.058 -1.016 1.00 1.05 H new ATOM 0 HG2 LYS A 91 21.627 3.607 -1.400 1.00 0.97 H new ATOM 0 HG3 LYS A 91 22.828 4.252 -2.502 1.00 0.97 H new ATOM 0 HD2 LYS A 91 22.550 5.273 0.345 1.00 1.26 H new ATOM 0 HD3 LYS A 91 23.542 3.883 -0.047 1.00 1.26 H new ATOM 0 HE2 LYS A 91 25.080 5.143 -1.283 1.00 1.48 H new ATOM 0 HE3 LYS A 91 23.921 6.407 -1.642 1.00 1.48 H new ATOM 0 HZ1 LYS A 91 25.552 7.145 -0.028 1.00 2.02 H new ATOM 0 HZ2 LYS A 91 24.010 7.110 0.682 1.00 2.02 H new ATOM 0 HZ3 LYS A 91 25.133 5.885 1.030 1.00 2.02 H new ATOM 1114 N TRP A 92 18.364 6.736 -2.059 1.00 0.52 N ATOM 1115 CA TRP A 92 17.424 7.840 -2.165 1.00 0.45 C ATOM 1116 C TRP A 92 17.644 8.904 -1.093 1.00 0.43 C ATOM 1117 O TRP A 92 18.168 8.628 -0.016 1.00 0.52 O ATOM 1118 CB TRP A 92 15.988 7.323 -2.084 1.00 0.42 C ATOM 1119 CG TRP A 92 15.632 6.378 -3.187 1.00 0.49 C ATOM 1120 CD1 TRP A 92 16.038 5.084 -3.315 1.00 0.60 C ATOM 1121 CD2 TRP A 92 14.797 6.650 -4.319 1.00 0.53 C ATOM 1122 NE1 TRP A 92 15.511 4.531 -4.456 1.00 0.72 N ATOM 1123 CE2 TRP A 92 14.746 5.473 -5.092 1.00 0.68 C ATOM 1124 CE3 TRP A 92 14.090 7.774 -4.755 1.00 0.52 C ATOM 1125 CZ2 TRP A 92 14.014 5.390 -6.272 1.00 0.79 C ATOM 1126 CZ3 TRP A 92 13.364 7.689 -5.928 1.00 0.62 C ATOM 1127 CH2 TRP A 92 13.331 6.504 -6.676 1.00 0.75 C ATOM 0 H TRP A 92 18.308 6.204 -1.190 1.00 0.52 H new ATOM 0 HA TRP A 92 17.598 8.308 -3.134 1.00 0.45 H new ATOM 0 HB2 TRP A 92 15.844 6.822 -1.127 1.00 0.42 H new ATOM 0 HB3 TRP A 92 15.303 8.171 -2.107 1.00 0.42 H new ATOM 0 HD1 TRP A 92 16.682 4.567 -2.619 1.00 0.60 H new ATOM 0 HE1 TRP A 92 15.664 3.575 -4.778 1.00 0.72 H new ATOM 0 HE3 TRP A 92 14.111 8.692 -4.186 1.00 0.52 H new ATOM 0 HZ2 TRP A 92 13.986 4.478 -6.849 1.00 0.79 H new ATOM 0 HZ3 TRP A 92 12.813 8.551 -6.274 1.00 0.62 H new ATOM 0 HH2 TRP A 92 12.755 6.470 -7.589 1.00 0.75 H new ATOM 1138 N HIS A 93 17.207 10.120 -1.410 1.00 0.40 N ATOM 1139 CA HIS A 93 17.302 11.260 -0.503 1.00 0.48 C ATOM 1140 C HIS A 93 16.026 12.083 -0.624 1.00 0.48 C ATOM 1141 O HIS A 93 15.509 12.265 -1.725 1.00 0.46 O ATOM 1142 CB HIS A 93 18.528 12.117 -0.826 1.00 0.62 C ATOM 1143 CG HIS A 93 18.614 12.527 -2.263 1.00 0.75 C ATOM 1144 ND1 HIS A 93 18.523 13.836 -2.679 1.00 1.11 N ATOM 1145 CD2 HIS A 93 18.784 11.789 -3.385 1.00 0.83 C ATOM 1146 CE1 HIS A 93 18.632 13.889 -3.996 1.00 1.15 C ATOM 1147 NE2 HIS A 93 18.792 12.659 -4.446 1.00 0.95 N ATOM 0 H HIS A 93 16.775 10.343 -2.307 1.00 0.40 H new ATOM 0 HA HIS A 93 17.416 10.902 0.520 1.00 0.48 H new ATOM 0 HB2 HIS A 93 18.510 13.011 -0.203 1.00 0.62 H new ATOM 0 HB3 HIS A 93 19.428 11.562 -0.561 1.00 0.62 H new ATOM 0 HD2 HIS A 93 18.893 10.716 -3.436 1.00 0.83 H new ATOM 0 HE1 HIS A 93 18.596 14.784 -4.599 1.00 1.15 H new ATOM 0 HE2 HIS A 93 18.904 12.397 -5.425 1.00 0.95 H new ATOM 1155 N LYS A 94 15.489 12.545 0.498 1.00 0.49 N ATOM 1156 CA LYS A 94 14.240 13.302 0.466 1.00 0.48 C ATOM 1157 C LYS A 94 14.319 14.535 -0.410 1.00 0.49 C ATOM 1158 O LYS A 94 15.127 15.436 -0.187 1.00 0.51 O ATOM 1159 CB LYS A 94 13.771 13.707 1.858 1.00 0.58 C ATOM 1160 CG LYS A 94 12.273 13.975 1.896 1.00 0.57 C ATOM 1161 CD LYS A 94 11.824 14.508 3.247 1.00 0.75 C ATOM 1162 CE LYS A 94 10.316 14.399 3.409 1.00 0.86 C ATOM 1163 NZ LYS A 94 9.799 15.339 4.443 1.00 0.93 N ATOM 0 H LYS A 94 15.889 12.413 1.427 1.00 0.49 H new ATOM 0 HA LYS A 94 13.511 12.618 0.031 1.00 0.48 H new ATOM 0 HB2 LYS A 94 14.017 12.917 2.568 1.00 0.58 H new ATOM 0 HB3 LYS A 94 14.308 14.600 2.176 1.00 0.58 H new ATOM 0 HG2 LYS A 94 12.013 14.693 1.118 1.00 0.57 H new ATOM 0 HG3 LYS A 94 11.734 13.054 1.672 1.00 0.57 H new ATOM 0 HD2 LYS A 94 12.319 13.951 4.043 1.00 0.75 H new ATOM 0 HD3 LYS A 94 12.129 15.549 3.349 1.00 0.75 H new ATOM 0 HE2 LYS A 94 9.832 14.607 2.455 1.00 0.86 H new ATOM 0 HE3 LYS A 94 10.053 13.377 3.683 1.00 0.86 H new ATOM 0 HZ1 LYS A 94 8.789 15.152 4.608 1.00 0.93 H new ATOM 0 HZ2 LYS A 94 10.326 15.204 5.330 1.00 0.93 H new ATOM 0 HZ3 LYS A 94 9.921 16.318 4.114 1.00 0.93 H new ATOM 1177 N LYS A 95 13.434 14.568 -1.393 1.00 0.52 N ATOM 1178 CA LYS A 95 13.327 15.675 -2.309 1.00 0.58 C ATOM 1179 C LYS A 95 12.555 16.817 -1.646 1.00 0.68 C ATOM 1180 O LYS A 95 13.143 17.764 -1.126 1.00 0.93 O ATOM 1181 CB LYS A 95 12.618 15.224 -3.581 1.00 0.56 C ATOM 1182 CG LYS A 95 13.534 14.538 -4.575 1.00 0.56 C ATOM 1183 CD LYS A 95 14.255 15.544 -5.455 1.00 0.65 C ATOM 1184 CE LYS A 95 13.558 15.706 -6.796 1.00 0.96 C ATOM 1185 NZ LYS A 95 14.504 16.121 -7.869 1.00 1.87 N ATOM 0 H LYS A 95 12.767 13.817 -1.573 1.00 0.52 H new ATOM 0 HA LYS A 95 14.324 16.029 -2.571 1.00 0.58 H new ATOM 0 HB2 LYS A 95 11.810 14.543 -3.315 1.00 0.56 H new ATOM 0 HB3 LYS A 95 12.161 16.090 -4.059 1.00 0.56 H new ATOM 0 HG2 LYS A 95 14.265 13.932 -4.039 1.00 0.56 H new ATOM 0 HG3 LYS A 95 12.952 13.859 -5.198 1.00 0.56 H new ATOM 0 HD2 LYS A 95 14.300 16.508 -4.948 1.00 0.65 H new ATOM 0 HD3 LYS A 95 15.283 15.220 -5.614 1.00 0.65 H new ATOM 0 HE2 LYS A 95 13.084 14.765 -7.074 1.00 0.96 H new ATOM 0 HE3 LYS A 95 12.765 16.448 -6.705 1.00 0.96 H new ATOM 0 HZ1 LYS A 95 13.989 16.220 -8.767 1.00 1.87 H new ATOM 0 HZ2 LYS A 95 14.938 17.032 -7.616 1.00 1.87 H new ATOM 0 HZ3 LYS A 95 15.247 15.401 -7.974 1.00 1.87 H new ATOM 1199 N SER A 96 11.229 16.705 -1.668 1.00 0.74 N ATOM 1200 CA SER A 96 10.358 17.712 -1.071 1.00 0.87 C ATOM 1201 C SER A 96 10.277 17.535 0.443 1.00 0.86 C ATOM 1202 O SER A 96 9.983 16.406 0.889 1.00 1.19 O ATOM 1203 CB SER A 96 8.958 17.630 -1.681 1.00 1.27 C ATOM 1204 OG SER A 96 8.559 18.882 -2.214 1.00 1.84 O ATOM 1205 OXT SER A 96 10.509 18.524 1.167 1.00 1.65 O ATOM 0 H SER A 96 10.733 15.923 -2.095 1.00 0.74 H new ATOM 0 HA SER A 96 10.782 18.694 -1.281 1.00 0.87 H new ATOM 0 HB2 SER A 96 8.944 16.875 -2.468 1.00 1.27 H new ATOM 0 HB3 SER A 96 8.245 17.311 -0.921 1.00 1.27 H new ATOM 0 HG SER A 96 7.661 18.802 -2.599 1.00 1.84 H new TER 1211 SER A 96