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 56 TYR OH : rot -30:sc= 0.383 USER MOD Set 1.2: A 67 SER OG : rot -84:sc= 0.0681 USER MOD Set 1.3: A 71 THR OG1 : rot 151:sc= 0.703 USER MOD Set 1.4: A 74 LYS NZ :NH3+ -158:sc= -0.928 (180deg=-1.11) USER MOD Set 2.1: A 51 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 55 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Set 3.1: A 23 TYR OH : rot -149:sc= -1.55 USER MOD Set 3.2: A 45 TYR OH : rot 152:sc= 1.12 USER MOD Set 3.3: A 73 HIS : no HE2:sc= -3.2! C(o=-3.6!,f=-4.6!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.354 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0.0123 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 156:sc= 0.116 (180deg=0.0149) USER MOD Single : A 35 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0.324 USER MOD Single : A 40 HIS : no HD1:sc= -0.83 K(o=-0.83,f=-3.7!) USER MOD Single : A 42 GLN : amide:sc= 0.301 K(o=0.3,f=-2.9!) USER MOD Single : A 46 LYS NZ :NH3+ 148:sc= -0.25 (180deg=-1.43!) USER MOD Single : A 50 ASN : amide:sc= -0.118 X(o=-0.12,f=0) USER MOD Single : A 57 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.0511) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -1.06 USER MOD Single : A 86 LYS NZ :NH3+ -118:sc= -0.459 (180deg=-1.91!) USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 HIS : no HD1:sc= -2.14 K(o=-2.1,f=-0.63) USER MOD Single : A 94 LYS NZ :NH3+ 180:sc= 0.225 (180deg=0.225) 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 1.514 -6.063 4.209 1.00 0.68 N ATOM 2 CA PRO A 22 2.873 -6.607 4.291 1.00 0.81 C ATOM 3 C PRO A 22 3.766 -5.793 5.218 1.00 0.62 C ATOM 4 O PRO A 22 4.801 -6.272 5.682 1.00 0.76 O ATOM 5 CB PRO A 22 3.397 -6.505 2.853 1.00 0.95 C ATOM 6 CG PRO A 22 2.205 -6.194 2.019 1.00 0.89 C ATOM 7 CD PRO A 22 1.267 -5.447 2.906 1.00 0.64 C ATOM 0 HA PRO A 22 2.872 -7.621 4.692 1.00 0.81 H new ATOM 0 HB2 PRO A 22 4.153 -5.724 2.765 1.00 0.95 H new ATOM 0 HB3 PRO A 22 3.864 -7.438 2.538 1.00 0.95 H new ATOM 0 HG2 PRO A 22 2.481 -5.595 1.151 1.00 0.89 H new ATOM 0 HG3 PRO A 22 1.743 -7.107 1.643 1.00 0.89 H new ATOM 0 HD2 PRO A 22 1.480 -4.378 2.915 1.00 0.64 H new ATOM 0 HD3 PRO A 22 0.230 -5.563 2.591 1.00 0.64 H new ATOM 15 N TYR A 23 3.354 -4.561 5.482 1.00 0.49 N ATOM 16 CA TYR A 23 4.103 -3.672 6.354 1.00 0.51 C ATOM 17 C TYR A 23 3.280 -3.328 7.586 1.00 0.77 C ATOM 18 O TYR A 23 2.059 -3.182 7.503 1.00 1.47 O ATOM 19 CB TYR A 23 4.489 -2.406 5.596 1.00 0.50 C ATOM 20 CG TYR A 23 5.173 -2.694 4.282 1.00 0.32 C ATOM 21 CD1 TYR A 23 6.052 -3.761 4.161 1.00 0.40 C ATOM 22 CD2 TYR A 23 4.942 -1.900 3.169 1.00 0.42 C ATOM 23 CE1 TYR A 23 6.682 -4.030 2.965 1.00 0.38 C ATOM 24 CE2 TYR A 23 5.572 -2.159 1.968 1.00 0.49 C ATOM 25 CZ TYR A 23 6.440 -3.225 1.870 1.00 0.32 C ATOM 26 OH TYR A 23 7.074 -3.477 0.676 1.00 0.58 O ATOM 0 H TYR A 23 2.500 -4.154 5.101 1.00 0.49 H new ATOM 0 HA TYR A 23 5.013 -4.176 6.679 1.00 0.51 H new ATOM 0 HB2 TYR A 23 3.594 -1.812 5.411 1.00 0.50 H new ATOM 0 HB3 TYR A 23 5.149 -1.803 6.219 1.00 0.50 H new ATOM 0 HD1 TYR A 23 6.245 -4.390 5.017 1.00 0.40 H new ATOM 0 HD2 TYR A 23 4.259 -1.067 3.243 1.00 0.42 H new ATOM 0 HE1 TYR A 23 7.361 -4.866 2.885 1.00 0.38 H new ATOM 0 HE2 TYR A 23 5.386 -1.530 1.110 1.00 0.49 H new ATOM 0 HH TYR A 23 7.204 -2.636 0.191 1.00 0.58 H new ATOM 36 N LYS A 24 3.935 -3.218 8.736 1.00 0.58 N ATOM 37 CA LYS A 24 3.230 -2.913 9.972 1.00 0.74 C ATOM 38 C LYS A 24 3.643 -1.564 10.553 1.00 0.46 C ATOM 39 O LYS A 24 2.788 -0.785 10.976 1.00 0.48 O ATOM 40 CB LYS A 24 3.461 -4.026 10.994 1.00 1.13 C ATOM 41 CG LYS A 24 2.180 -4.680 11.494 1.00 1.69 C ATOM 42 CD LYS A 24 1.210 -4.993 10.356 1.00 2.10 C ATOM 43 CE LYS A 24 -0.075 -4.191 10.484 1.00 2.94 C ATOM 44 NZ LYS A 24 -1.274 -5.071 10.566 1.00 3.49 N ATOM 0 H LYS A 24 4.943 -3.334 8.837 1.00 0.58 H new ATOM 0 HA LYS A 24 2.167 -2.850 9.737 1.00 0.74 H new ATOM 0 HB2 LYS A 24 4.097 -4.790 10.547 1.00 1.13 H new ATOM 0 HB3 LYS A 24 4.005 -3.617 11.845 1.00 1.13 H new ATOM 0 HG2 LYS A 24 2.427 -5.601 12.023 1.00 1.69 H new ATOM 0 HG3 LYS A 24 1.694 -4.020 12.213 1.00 1.69 H new ATOM 0 HD2 LYS A 24 1.685 -4.771 9.400 1.00 2.10 H new ATOM 0 HD3 LYS A 24 0.977 -6.058 10.357 1.00 2.10 H new ATOM 0 HE2 LYS A 24 -0.024 -3.563 11.374 1.00 2.94 H new ATOM 0 HE3 LYS A 24 -0.173 -3.523 9.628 1.00 2.94 H new ATOM 0 HZ1 LYS A 24 -2.129 -4.485 10.652 1.00 3.49 H new ATOM 0 HZ2 LYS A 24 -1.338 -5.652 9.706 1.00 3.49 H new ATOM 0 HZ3 LYS A 24 -1.193 -5.691 11.397 1.00 3.49 H new ATOM 58 N THR A 25 4.942 -1.280 10.576 1.00 0.51 N ATOM 59 CA THR A 25 5.424 -0.011 11.111 1.00 0.54 C ATOM 60 C THR A 25 6.310 0.726 10.102 1.00 0.71 C ATOM 61 O THR A 25 6.045 1.876 9.758 1.00 1.50 O ATOM 62 CB THR A 25 6.186 -0.246 12.413 1.00 0.71 C ATOM 63 OG1 THR A 25 7.421 -0.892 12.162 1.00 0.98 O ATOM 64 CG2 THR A 25 5.415 -1.093 13.405 1.00 0.57 C ATOM 0 H THR A 25 5.673 -1.904 10.234 1.00 0.51 H new ATOM 0 HA THR A 25 4.557 0.619 11.311 1.00 0.54 H new ATOM 0 HB THR A 25 6.342 0.743 12.844 1.00 0.71 H new ATOM 0 HG1 THR A 25 7.895 -1.032 13.008 1.00 0.98 H new ATOM 0 HG21 THR A 25 6.009 -1.225 14.310 1.00 0.57 H new ATOM 0 HG22 THR A 25 4.477 -0.597 13.655 1.00 0.57 H new ATOM 0 HG23 THR A 25 5.204 -2.067 12.965 1.00 0.57 H new ATOM 72 N LYS A 26 7.369 0.053 9.643 1.00 0.34 N ATOM 73 CA LYS A 26 8.308 0.638 8.680 1.00 0.34 C ATOM 74 C LYS A 26 9.431 -0.345 8.363 1.00 0.39 C ATOM 75 O LYS A 26 9.696 -0.645 7.201 1.00 0.42 O ATOM 76 CB LYS A 26 8.903 1.937 9.233 1.00 0.42 C ATOM 77 CG LYS A 26 9.407 2.885 8.161 1.00 0.66 C ATOM 78 CD LYS A 26 9.216 4.336 8.578 1.00 0.83 C ATOM 79 CE LYS A 26 10.135 4.717 9.726 1.00 0.99 C ATOM 80 NZ LYS A 26 10.335 6.190 9.810 1.00 1.34 N ATOM 0 H LYS A 26 7.598 -0.900 9.924 1.00 0.34 H new ATOM 0 HA LYS A 26 7.760 0.859 7.764 1.00 0.34 H new ATOM 0 HB2 LYS A 26 8.147 2.447 9.829 1.00 0.42 H new ATOM 0 HB3 LYS A 26 9.726 1.692 9.904 1.00 0.42 H new ATOM 0 HG2 LYS A 26 10.463 2.694 7.970 1.00 0.66 H new ATOM 0 HG3 LYS A 26 8.876 2.699 7.228 1.00 0.66 H new ATOM 0 HD2 LYS A 26 9.409 4.988 7.726 1.00 0.83 H new ATOM 0 HD3 LYS A 26 8.179 4.496 8.874 1.00 0.83 H new ATOM 0 HE2 LYS A 26 9.715 4.353 10.664 1.00 0.99 H new ATOM 0 HE3 LYS A 26 11.100 4.226 9.597 1.00 0.99 H new ATOM 0 HZ1 LYS A 26 10.968 6.410 10.606 1.00 1.34 H new ATOM 0 HZ2 LYS A 26 10.759 6.534 8.925 1.00 1.34 H new ATOM 0 HZ3 LYS A 26 9.418 6.657 9.958 1.00 1.34 H new ATOM 94 N SER A 27 10.081 -0.849 9.408 1.00 0.45 N ATOM 95 CA SER A 27 11.171 -1.807 9.242 1.00 0.54 C ATOM 96 C SER A 27 10.713 -3.010 8.419 1.00 0.50 C ATOM 97 O SER A 27 11.525 -3.705 7.807 1.00 0.52 O ATOM 98 CB SER A 27 11.677 -2.271 10.609 1.00 0.66 C ATOM 99 OG SER A 27 11.800 -1.180 11.505 1.00 1.66 O ATOM 0 H SER A 27 9.873 -0.611 10.378 1.00 0.45 H new ATOM 0 HA SER A 27 11.984 -1.313 8.710 1.00 0.54 H new ATOM 0 HB2 SER A 27 10.990 -3.010 11.023 1.00 0.66 H new ATOM 0 HB3 SER A 27 12.643 -2.763 10.495 1.00 0.66 H new ATOM 0 HG SER A 27 12.123 -1.503 12.372 1.00 1.66 H new ATOM 105 N ASP A 28 9.403 -3.244 8.410 1.00 0.49 N ATOM 106 CA ASP A 28 8.819 -4.354 7.666 1.00 0.49 C ATOM 107 C ASP A 28 9.029 -4.190 6.161 1.00 0.48 C ATOM 108 O ASP A 28 8.859 -5.141 5.399 1.00 0.66 O ATOM 109 CB ASP A 28 7.322 -4.451 7.974 1.00 0.50 C ATOM 110 CG ASP A 28 7.050 -5.063 9.335 1.00 1.20 C ATOM 111 OD1 ASP A 28 7.035 -4.309 10.332 1.00 1.58 O ATOM 112 OD2 ASP A 28 6.850 -6.293 9.405 1.00 1.87 O ATOM 0 H ASP A 28 8.723 -2.675 8.914 1.00 0.49 H new ATOM 0 HA ASP A 28 9.320 -5.271 7.977 1.00 0.49 H new ATOM 0 HB2 ASP A 28 6.880 -3.456 7.931 1.00 0.50 H new ATOM 0 HB3 ASP A 28 6.834 -5.050 7.205 1.00 0.50 H new ATOM 117 N LEU A 29 9.391 -2.980 5.734 1.00 0.42 N ATOM 118 CA LEU A 29 9.610 -2.705 4.317 1.00 0.42 C ATOM 119 C LEU A 29 10.687 -3.610 3.727 1.00 0.51 C ATOM 120 O LEU A 29 11.432 -4.264 4.455 1.00 0.59 O ATOM 121 CB LEU A 29 9.997 -1.242 4.112 1.00 0.40 C ATOM 122 CG LEU A 29 8.884 -0.237 4.393 1.00 0.30 C ATOM 123 CD1 LEU A 29 9.428 1.178 4.326 1.00 0.24 C ATOM 124 CD2 LEU A 29 7.736 -0.424 3.412 1.00 0.34 C ATOM 0 H LEU A 29 9.538 -2.179 6.348 1.00 0.42 H new ATOM 0 HA LEU A 29 8.674 -2.909 3.797 1.00 0.42 H new ATOM 0 HB2 LEU A 29 10.845 -1.012 4.757 1.00 0.40 H new ATOM 0 HB3 LEU A 29 10.334 -1.111 3.084 1.00 0.40 H new ATOM 0 HG LEU A 29 8.500 -0.411 5.398 1.00 0.30 H new ATOM 0 HD11 LEU A 29 8.625 1.887 4.528 1.00 0.24 H new ATOM 0 HD12 LEU A 29 10.216 1.301 5.069 1.00 0.24 H new ATOM 0 HD13 LEU A 29 9.835 1.365 3.332 1.00 0.24 H new ATOM 0 HD21 LEU A 29 6.951 0.301 3.628 1.00 0.34 H new ATOM 0 HD22 LEU A 29 8.099 -0.275 2.395 1.00 0.34 H new ATOM 0 HD23 LEU A 29 7.335 -1.433 3.510 1.00 0.34 H new ATOM 136 N PRO A 30 10.772 -3.660 2.382 1.00 0.50 N ATOM 137 CA PRO A 30 11.748 -4.489 1.670 1.00 0.55 C ATOM 138 C PRO A 30 13.182 -4.006 1.846 1.00 0.57 C ATOM 139 O PRO A 30 13.456 -2.808 1.820 1.00 0.98 O ATOM 140 CB PRO A 30 11.327 -4.364 0.197 1.00 0.53 C ATOM 141 CG PRO A 30 9.966 -3.773 0.216 1.00 0.58 C ATOM 142 CD PRO A 30 9.911 -2.924 1.445 1.00 0.48 C ATOM 0 HA PRO A 30 11.747 -5.511 2.048 1.00 0.55 H new ATOM 0 HB2 PRO A 30 12.021 -3.731 -0.356 1.00 0.53 H new ATOM 0 HB3 PRO A 30 11.324 -5.338 -0.293 1.00 0.53 H new ATOM 0 HG2 PRO A 30 9.785 -3.178 -0.679 1.00 0.58 H new ATOM 0 HG3 PRO A 30 9.202 -4.550 0.242 1.00 0.58 H new ATOM 0 HD2 PRO A 30 10.283 -1.917 1.259 1.00 0.48 H new ATOM 0 HD3 PRO A 30 8.894 -2.823 1.823 1.00 0.48 H new ATOM 150 N GLU A 31 14.094 -4.955 2.024 1.00 0.57 N ATOM 151 CA GLU A 31 15.506 -4.635 2.198 1.00 0.53 C ATOM 152 C GLU A 31 15.984 -3.685 1.103 1.00 0.32 C ATOM 153 O GLU A 31 16.575 -2.648 1.389 1.00 0.55 O ATOM 154 CB GLU A 31 16.346 -5.914 2.204 1.00 0.67 C ATOM 155 CG GLU A 31 16.148 -6.785 0.973 1.00 1.21 C ATOM 156 CD GLU A 31 15.864 -8.232 1.321 1.00 2.01 C ATOM 157 OE1 GLU A 31 16.810 -8.945 1.714 1.00 2.85 O ATOM 158 OE2 GLU A 31 14.694 -8.653 1.198 1.00 2.34 O ATOM 0 H GLU A 31 13.881 -5.952 2.052 1.00 0.57 H new ATOM 0 HA GLU A 31 15.629 -4.135 3.159 1.00 0.53 H new ATOM 0 HB2 GLU A 31 17.399 -5.645 2.282 1.00 0.67 H new ATOM 0 HB3 GLU A 31 16.099 -6.495 3.092 1.00 0.67 H new ATOM 0 HG2 GLU A 31 15.323 -6.389 0.382 1.00 1.21 H new ATOM 0 HG3 GLU A 31 17.040 -6.734 0.349 1.00 1.21 H new ATOM 165 N SER A 32 15.700 -4.029 -0.151 1.00 0.22 N ATOM 166 CA SER A 32 16.087 -3.188 -1.281 1.00 0.47 C ATOM 167 C SER A 32 15.476 -1.796 -1.157 1.00 0.72 C ATOM 168 O SER A 32 15.893 -0.862 -1.840 1.00 1.38 O ATOM 169 CB SER A 32 15.641 -3.828 -2.591 1.00 0.58 C ATOM 170 OG SER A 32 16.359 -3.299 -3.693 1.00 1.23 O ATOM 0 H SER A 32 15.204 -4.882 -0.410 1.00 0.22 H new ATOM 0 HA SER A 32 17.173 -3.094 -1.276 1.00 0.47 H new ATOM 0 HB2 SER A 32 15.790 -4.907 -2.541 1.00 0.58 H new ATOM 0 HB3 SER A 32 14.574 -3.660 -2.735 1.00 0.58 H new ATOM 0 HG SER A 32 16.053 -3.729 -4.519 1.00 1.23 H new ATOM 176 N VAL A 33 14.492 -1.671 -0.275 1.00 0.25 N ATOM 177 CA VAL A 33 13.822 -0.407 -0.039 1.00 0.32 C ATOM 178 C VAL A 33 14.455 0.300 1.157 1.00 0.34 C ATOM 179 O VAL A 33 14.875 1.452 1.065 1.00 0.45 O ATOM 180 CB VAL A 33 12.316 -0.633 0.203 1.00 0.36 C ATOM 181 CG1 VAL A 33 11.602 0.682 0.481 1.00 0.38 C ATOM 182 CG2 VAL A 33 11.701 -1.343 -0.996 1.00 0.48 C ATOM 0 H VAL A 33 14.140 -2.442 0.293 1.00 0.25 H new ATOM 0 HA VAL A 33 13.935 0.223 -0.921 1.00 0.32 H new ATOM 0 HB VAL A 33 12.196 -1.263 1.084 1.00 0.36 H new ATOM 0 HG11 VAL A 33 10.542 0.492 0.648 1.00 0.38 H new ATOM 0 HG12 VAL A 33 12.031 1.149 1.368 1.00 0.38 H new ATOM 0 HG13 VAL A 33 11.721 1.348 -0.373 1.00 0.38 H new ATOM 0 HG21 VAL A 33 10.637 -1.500 -0.819 1.00 0.48 H new ATOM 0 HG22 VAL A 33 11.834 -0.732 -1.889 1.00 0.48 H new ATOM 0 HG23 VAL A 33 12.191 -2.306 -1.139 1.00 0.48 H new ATOM 192 N LYS A 34 14.526 -0.406 2.278 1.00 0.34 N ATOM 193 CA LYS A 34 15.116 0.137 3.498 1.00 0.41 C ATOM 194 C LYS A 34 16.622 0.384 3.323 1.00 0.40 C ATOM 195 O LYS A 34 17.197 1.259 3.970 1.00 0.42 O ATOM 196 CB LYS A 34 14.896 -0.839 4.654 1.00 0.42 C ATOM 197 CG LYS A 34 13.444 -1.246 4.848 1.00 0.44 C ATOM 198 CD LYS A 34 13.304 -2.352 5.887 1.00 0.59 C ATOM 199 CE LYS A 34 14.111 -3.590 5.516 1.00 0.66 C ATOM 200 NZ LYS A 34 14.388 -4.444 6.704 1.00 1.25 N ATOM 0 H LYS A 34 14.181 -1.361 2.369 1.00 0.34 H new ATOM 0 HA LYS A 34 14.631 1.089 3.715 1.00 0.41 H new ATOM 0 HB2 LYS A 34 15.494 -1.734 4.480 1.00 0.42 H new ATOM 0 HB3 LYS A 34 15.262 -0.385 5.575 1.00 0.42 H new ATOM 0 HG2 LYS A 34 12.861 -0.379 5.158 1.00 0.44 H new ATOM 0 HG3 LYS A 34 13.031 -1.584 3.898 1.00 0.44 H new ATOM 0 HD2 LYS A 34 13.634 -1.982 6.857 1.00 0.59 H new ATOM 0 HD3 LYS A 34 12.253 -2.622 5.990 1.00 0.59 H new ATOM 0 HE2 LYS A 34 13.566 -4.169 4.771 1.00 0.66 H new ATOM 0 HE3 LYS A 34 15.053 -3.287 5.058 1.00 0.66 H new ATOM 0 HZ1 LYS A 34 14.559 -5.423 6.396 1.00 1.25 H new ATOM 0 HZ2 LYS A 34 15.229 -4.086 7.201 1.00 1.25 H new ATOM 0 HZ3 LYS A 34 13.570 -4.421 7.346 1.00 1.25 H new ATOM 214 N HIS A 35 17.255 -0.410 2.450 1.00 0.40 N ATOM 215 CA HIS A 35 18.698 -0.298 2.191 1.00 0.41 C ATOM 216 C HIS A 35 19.002 0.814 1.187 1.00 0.40 C ATOM 217 O HIS A 35 20.114 0.912 0.667 1.00 0.41 O ATOM 218 CB HIS A 35 19.250 -1.631 1.670 1.00 0.44 C ATOM 219 CG HIS A 35 20.213 -2.295 2.606 1.00 0.61 C ATOM 220 ND1 HIS A 35 21.508 -1.859 2.798 1.00 1.14 N ATOM 221 CD2 HIS A 35 20.062 -3.376 3.408 1.00 1.10 C ATOM 222 CE1 HIS A 35 22.111 -2.642 3.676 1.00 1.14 C ATOM 223 NE2 HIS A 35 21.254 -3.569 4.061 1.00 1.04 N ATOM 0 H HIS A 35 16.790 -1.139 1.909 1.00 0.40 H new ATOM 0 HA HIS A 35 19.184 -0.048 3.134 1.00 0.41 H new ATOM 0 HB2 HIS A 35 18.418 -2.308 1.480 1.00 0.44 H new ATOM 0 HB3 HIS A 35 19.746 -1.459 0.715 1.00 0.44 H new ATOM 0 HD2 HIS A 35 19.170 -3.975 3.514 1.00 1.10 H new ATOM 0 HE1 HIS A 35 23.130 -2.541 4.019 1.00 1.14 H new ATOM 0 HE2 HIS A 35 21.446 -4.310 4.735 1.00 1.04 H new ATOM 231 N VAL A 36 18.000 1.632 0.909 1.00 0.40 N ATOM 232 CA VAL A 36 18.129 2.724 -0.042 1.00 0.42 C ATOM 233 C VAL A 36 17.352 3.945 0.440 1.00 0.41 C ATOM 234 O VAL A 36 17.742 5.083 0.178 1.00 0.54 O ATOM 235 CB VAL A 36 17.594 2.284 -1.410 1.00 0.45 C ATOM 236 CG1 VAL A 36 18.486 1.206 -2.009 1.00 0.62 C ATOM 237 CG2 VAL A 36 16.170 1.774 -1.259 1.00 0.49 C ATOM 0 H VAL A 36 17.076 1.558 1.335 1.00 0.40 H new ATOM 0 HA VAL A 36 19.183 2.988 -0.129 1.00 0.42 H new ATOM 0 HB VAL A 36 17.596 3.139 -2.086 1.00 0.45 H new ATOM 0 HG11 VAL A 36 18.092 0.905 -2.980 1.00 0.62 H new ATOM 0 HG12 VAL A 36 19.496 1.597 -2.133 1.00 0.62 H new ATOM 0 HG13 VAL A 36 18.510 0.343 -1.344 1.00 0.62 H new ATOM 0 HG21 VAL A 36 15.790 1.461 -2.232 1.00 0.49 H new ATOM 0 HG22 VAL A 36 16.158 0.925 -0.575 1.00 0.49 H new ATOM 0 HG23 VAL A 36 15.539 2.569 -0.862 1.00 0.49 H new ATOM 247 N LEU A 37 16.252 3.704 1.156 1.00 0.29 N ATOM 248 CA LEU A 37 15.435 4.784 1.680 1.00 0.27 C ATOM 249 C LEU A 37 16.017 5.312 2.982 1.00 0.33 C ATOM 250 O LEU A 37 16.369 4.555 3.888 1.00 0.43 O ATOM 251 CB LEU A 37 13.984 4.333 1.863 1.00 0.27 C ATOM 252 CG LEU A 37 13.010 4.780 0.759 1.00 0.24 C ATOM 253 CD1 LEU A 37 13.748 5.166 -0.516 1.00 0.25 C ATOM 254 CD2 LEU A 37 11.987 3.696 0.476 1.00 0.31 C ATOM 0 H LEU A 37 15.912 2.769 1.382 1.00 0.29 H new ATOM 0 HA LEU A 37 15.438 5.598 0.956 1.00 0.27 H new ATOM 0 HB2 LEU A 37 13.964 3.245 1.923 1.00 0.27 H new ATOM 0 HB3 LEU A 37 13.622 4.711 2.819 1.00 0.27 H new ATOM 0 HG LEU A 37 12.487 5.666 1.120 1.00 0.24 H new ATOM 0 HD11 LEU A 37 13.028 5.476 -1.273 1.00 0.25 H new ATOM 0 HD12 LEU A 37 14.431 5.989 -0.306 1.00 0.25 H new ATOM 0 HD13 LEU A 37 14.314 4.309 -0.882 1.00 0.25 H new ATOM 0 HD21 LEU A 37 11.308 4.032 -0.308 1.00 0.31 H new ATOM 0 HD22 LEU A 37 12.498 2.790 0.149 1.00 0.31 H new ATOM 0 HD23 LEU A 37 11.419 3.486 1.382 1.00 0.31 H new ATOM 266 N PRO A 38 16.151 6.636 3.048 1.00 0.33 N ATOM 267 CA PRO A 38 16.728 7.353 4.196 1.00 0.43 C ATOM 268 C PRO A 38 16.035 7.056 5.528 1.00 0.48 C ATOM 269 O PRO A 38 16.539 6.266 6.327 1.00 1.04 O ATOM 270 CB PRO A 38 16.566 8.823 3.784 1.00 0.44 C ATOM 271 CG PRO A 38 16.552 8.774 2.296 1.00 0.40 C ATOM 272 CD PRO A 38 15.772 7.554 1.963 1.00 0.29 C ATOM 0 HA PRO A 38 17.758 7.054 4.389 1.00 0.43 H new ATOM 0 HB2 PRO A 38 15.644 9.250 4.179 1.00 0.44 H new ATOM 0 HB3 PRO A 38 17.387 9.436 4.157 1.00 0.44 H new ATOM 0 HG2 PRO A 38 16.089 9.667 1.875 1.00 0.40 H new ATOM 0 HG3 PRO A 38 17.563 8.719 1.893 1.00 0.40 H new ATOM 0 HD2 PRO A 38 14.699 7.748 1.950 1.00 0.29 H new ATOM 0 HD3 PRO A 38 16.036 7.157 0.983 1.00 0.29 H new ATOM 280 N SER A 39 14.892 7.689 5.778 1.00 0.48 N ATOM 281 CA SER A 39 14.169 7.473 7.028 1.00 0.47 C ATOM 282 C SER A 39 12.666 7.638 6.826 1.00 0.40 C ATOM 283 O SER A 39 11.937 6.655 6.700 1.00 0.47 O ATOM 284 CB SER A 39 14.667 8.442 8.105 1.00 0.55 C ATOM 285 OG SER A 39 14.715 9.771 7.617 1.00 1.37 O ATOM 0 H SER A 39 14.450 8.349 5.139 1.00 0.48 H new ATOM 0 HA SER A 39 14.359 6.451 7.356 1.00 0.47 H new ATOM 0 HB2 SER A 39 14.009 8.394 8.973 1.00 0.55 H new ATOM 0 HB3 SER A 39 15.659 8.139 8.440 1.00 0.55 H new ATOM 0 HG SER A 39 15.034 10.368 8.325 1.00 1.37 H new ATOM 291 N HIS A 40 12.206 8.887 6.787 1.00 0.30 N ATOM 292 CA HIS A 40 10.788 9.171 6.590 1.00 0.27 C ATOM 293 C HIS A 40 10.288 8.604 5.262 1.00 0.21 C ATOM 294 O HIS A 40 9.084 8.537 5.027 1.00 0.23 O ATOM 295 CB HIS A 40 10.531 10.676 6.640 1.00 0.29 C ATOM 296 CG HIS A 40 9.090 11.022 6.844 1.00 0.33 C ATOM 297 ND1 HIS A 40 8.133 10.093 7.198 1.00 1.01 N ATOM 298 CD2 HIS A 40 8.442 12.203 6.742 1.00 0.87 C ATOM 299 CE1 HIS A 40 6.959 10.689 7.304 1.00 0.79 C ATOM 300 NE2 HIS A 40 7.119 11.971 7.032 1.00 0.57 N ATOM 0 H HIS A 40 12.793 9.715 6.889 1.00 0.30 H new ATOM 0 HA HIS A 40 10.239 8.687 7.398 1.00 0.27 H new ATOM 0 HB2 HIS A 40 11.120 11.112 7.447 1.00 0.29 H new ATOM 0 HB3 HIS A 40 10.878 11.128 5.711 1.00 0.29 H new ATOM 0 HD2 HIS A 40 8.882 13.154 6.481 1.00 0.87 H new ATOM 0 HE1 HIS A 40 6.028 10.210 7.568 1.00 0.79 H new ATOM 0 HE2 HIS A 40 6.381 12.675 7.036 1.00 0.57 H new ATOM 308 N ALA A 41 11.215 8.190 4.399 1.00 0.17 N ATOM 309 CA ALA A 41 10.852 7.628 3.106 1.00 0.15 C ATOM 310 C ALA A 41 10.208 6.262 3.282 1.00 0.16 C ATOM 311 O ALA A 41 9.365 5.852 2.486 1.00 0.32 O ATOM 312 CB ALA A 41 12.079 7.515 2.218 1.00 0.22 C ATOM 0 H ALA A 41 12.219 8.234 4.574 1.00 0.17 H new ATOM 0 HA ALA A 41 10.133 8.294 2.630 1.00 0.15 H new ATOM 0 HB1 ALA A 41 11.793 7.093 1.254 1.00 0.22 H new ATOM 0 HB2 ALA A 41 12.511 8.504 2.067 1.00 0.22 H new ATOM 0 HB3 ALA A 41 12.814 6.866 2.694 1.00 0.22 H new ATOM 318 N GLN A 42 10.604 5.568 4.340 1.00 0.10 N ATOM 319 CA GLN A 42 10.057 4.254 4.637 1.00 0.10 C ATOM 320 C GLN A 42 8.628 4.396 5.122 1.00 0.13 C ATOM 321 O GLN A 42 7.755 3.604 4.764 1.00 0.16 O ATOM 322 CB GLN A 42 10.930 3.567 5.681 1.00 0.13 C ATOM 323 CG GLN A 42 12.389 3.542 5.267 1.00 0.14 C ATOM 324 CD GLN A 42 13.332 3.948 6.381 1.00 0.16 C ATOM 325 OE1 GLN A 42 12.923 4.113 7.530 1.00 0.19 O ATOM 326 NE2 GLN A 42 14.607 4.111 6.044 1.00 0.23 N ATOM 0 H GLN A 42 11.303 5.895 5.007 1.00 0.10 H new ATOM 0 HA GLN A 42 10.050 3.639 3.737 1.00 0.10 H new ATOM 0 HB2 GLN A 42 10.832 4.085 6.635 1.00 0.13 H new ATOM 0 HB3 GLN A 42 10.578 2.547 5.835 1.00 0.13 H new ATOM 0 HG2 GLN A 42 12.647 2.538 4.929 1.00 0.14 H new ATOM 0 HG3 GLN A 42 12.531 4.211 4.418 1.00 0.14 H new ATOM 0 HE21 GLN A 42 14.902 3.964 5.079 1.00 0.23 H new ATOM 0 HE22 GLN A 42 15.290 4.384 6.750 1.00 0.23 H new ATOM 335 N ASP A 43 8.385 5.441 5.903 1.00 0.16 N ATOM 336 CA ASP A 43 7.048 5.720 6.392 1.00 0.22 C ATOM 337 C ASP A 43 6.197 6.101 5.196 1.00 0.20 C ATOM 338 O ASP A 43 5.096 5.592 5.003 1.00 0.23 O ATOM 339 CB ASP A 43 7.073 6.854 7.416 1.00 0.27 C ATOM 340 CG ASP A 43 5.743 7.009 8.126 1.00 0.32 C ATOM 341 OD1 ASP A 43 5.331 6.061 8.825 1.00 0.59 O ATOM 342 OD2 ASP A 43 5.112 8.077 7.977 1.00 0.61 O ATOM 0 H ASP A 43 9.096 6.105 6.209 1.00 0.16 H new ATOM 0 HA ASP A 43 6.635 4.843 6.891 1.00 0.22 H new ATOM 0 HB2 ASP A 43 7.855 6.662 8.150 1.00 0.27 H new ATOM 0 HB3 ASP A 43 7.328 7.788 6.916 1.00 0.27 H new ATOM 347 N ILE A 44 6.764 6.969 4.366 1.00 0.18 N ATOM 348 CA ILE A 44 6.120 7.399 3.138 1.00 0.16 C ATOM 349 C ILE A 44 5.815 6.173 2.301 1.00 0.14 C ATOM 350 O ILE A 44 4.679 5.937 1.888 1.00 0.16 O ATOM 351 CB ILE A 44 7.050 8.339 2.349 1.00 0.16 C ATOM 352 CG1 ILE A 44 7.136 9.680 3.065 1.00 0.22 C ATOM 353 CG2 ILE A 44 6.555 8.535 0.916 1.00 0.17 C ATOM 354 CD1 ILE A 44 8.144 10.626 2.463 1.00 0.26 C ATOM 0 H ILE A 44 7.679 7.391 4.527 1.00 0.18 H new ATOM 0 HA ILE A 44 5.202 7.936 3.375 1.00 0.16 H new ATOM 0 HB ILE A 44 8.040 7.886 2.298 1.00 0.16 H new ATOM 0 HG12 ILE A 44 6.154 10.153 3.051 1.00 0.22 H new ATOM 0 HG13 ILE A 44 7.392 9.508 4.110 1.00 0.22 H new ATOM 0 HG21 ILE A 44 7.233 9.204 0.385 1.00 0.17 H new ATOM 0 HG22 ILE A 44 6.523 7.572 0.407 1.00 0.17 H new ATOM 0 HG23 ILE A 44 5.556 8.970 0.933 1.00 0.17 H new ATOM 0 HD11 ILE A 44 8.149 11.559 3.026 1.00 0.26 H new ATOM 0 HD12 ILE A 44 9.135 10.174 2.501 1.00 0.26 H new ATOM 0 HD13 ILE A 44 7.878 10.829 1.426 1.00 0.26 H new ATOM 366 N TYR A 45 6.860 5.393 2.080 1.00 0.17 N ATOM 367 CA TYR A 45 6.761 4.160 1.321 1.00 0.15 C ATOM 368 C TYR A 45 5.661 3.274 1.887 1.00 0.14 C ATOM 369 O TYR A 45 4.702 2.937 1.199 1.00 0.19 O ATOM 370 CB TYR A 45 8.090 3.414 1.349 1.00 0.16 C ATOM 371 CG TYR A 45 8.153 2.263 0.374 1.00 0.18 C ATOM 372 CD1 TYR A 45 7.288 1.183 0.484 1.00 0.22 C ATOM 373 CD2 TYR A 45 9.068 2.267 -0.665 1.00 0.23 C ATOM 374 CE1 TYR A 45 7.337 0.136 -0.416 1.00 0.27 C ATOM 375 CE2 TYR A 45 9.124 1.226 -1.567 1.00 0.27 C ATOM 376 CZ TYR A 45 8.256 0.164 -1.441 1.00 0.27 C ATOM 377 OH TYR A 45 8.310 -0.874 -2.342 1.00 0.34 O ATOM 0 H TYR A 45 7.799 5.597 2.422 1.00 0.17 H new ATOM 0 HA TYR A 45 6.516 4.411 0.289 1.00 0.15 H new ATOM 0 HB2 TYR A 45 8.896 4.114 1.126 1.00 0.16 H new ATOM 0 HB3 TYR A 45 8.265 3.037 2.357 1.00 0.16 H new ATOM 0 HD1 TYR A 45 6.565 1.161 1.286 1.00 0.22 H new ATOM 0 HD2 TYR A 45 9.749 3.099 -0.771 1.00 0.23 H new ATOM 0 HE1 TYR A 45 6.659 -0.699 -0.316 1.00 0.27 H new ATOM 0 HE2 TYR A 45 9.846 1.243 -2.370 1.00 0.27 H new ATOM 0 HH TYR A 45 8.646 -0.544 -3.202 1.00 0.34 H new ATOM 387 N LYS A 46 5.810 2.896 3.151 1.00 0.15 N ATOM 388 CA LYS A 46 4.835 2.043 3.817 1.00 0.18 C ATOM 389 C LYS A 46 3.439 2.669 3.806 1.00 0.17 C ATOM 390 O LYS A 46 2.472 2.038 3.379 1.00 0.21 O ATOM 391 CB LYS A 46 5.281 1.769 5.256 1.00 0.20 C ATOM 392 CG LYS A 46 4.243 1.043 6.093 1.00 0.23 C ATOM 393 CD LYS A 46 4.640 1.002 7.561 1.00 0.27 C ATOM 394 CE LYS A 46 3.631 1.730 8.433 1.00 0.35 C ATOM 395 NZ LYS A 46 2.235 1.325 8.116 1.00 1.20 N ATOM 0 H LYS A 46 6.600 3.168 3.736 1.00 0.15 H new ATOM 0 HA LYS A 46 4.779 1.102 3.269 1.00 0.18 H new ATOM 0 HB2 LYS A 46 6.196 1.177 5.236 1.00 0.20 H new ATOM 0 HB3 LYS A 46 5.524 2.716 5.737 1.00 0.20 H new ATOM 0 HG2 LYS A 46 3.278 1.540 5.990 1.00 0.23 H new ATOM 0 HG3 LYS A 46 4.119 0.026 5.720 1.00 0.23 H new ATOM 0 HD2 LYS A 46 4.723 -0.035 7.887 1.00 0.27 H new ATOM 0 HD3 LYS A 46 5.624 1.455 7.685 1.00 0.27 H new ATOM 0 HE2 LYS A 46 3.841 1.523 9.482 1.00 0.35 H new ATOM 0 HE3 LYS A 46 3.738 2.806 8.293 1.00 0.35 H new ATOM 0 HZ1 LYS A 46 1.656 1.369 8.979 1.00 1.20 H new ATOM 0 HZ2 LYS A 46 1.841 1.969 7.401 1.00 1.20 H new ATOM 0 HZ3 LYS A 46 2.231 0.353 7.746 1.00 1.20 H new ATOM 409 N GLU A 47 3.337 3.905 4.287 1.00 0.14 N ATOM 410 CA GLU A 47 2.055 4.602 4.338 1.00 0.14 C ATOM 411 C GLU A 47 1.426 4.701 2.958 1.00 0.13 C ATOM 412 O GLU A 47 0.211 4.573 2.808 1.00 0.20 O ATOM 413 CB GLU A 47 2.226 5.995 4.932 1.00 0.15 C ATOM 414 CG GLU A 47 2.572 5.981 6.410 1.00 0.16 C ATOM 415 CD GLU A 47 1.846 7.061 7.187 1.00 1.17 C ATOM 416 OE1 GLU A 47 1.631 8.156 6.625 1.00 2.04 O ATOM 417 OE2 GLU A 47 1.490 6.811 8.358 1.00 1.67 O ATOM 0 H GLU A 47 4.125 4.444 4.646 1.00 0.14 H new ATOM 0 HA GLU A 47 1.389 4.022 4.977 1.00 0.14 H new ATOM 0 HB2 GLU A 47 3.011 6.520 4.388 1.00 0.15 H new ATOM 0 HB3 GLU A 47 1.305 6.559 4.787 1.00 0.15 H new ATOM 0 HG2 GLU A 47 2.322 5.006 6.829 1.00 0.16 H new ATOM 0 HG3 GLU A 47 3.647 6.113 6.529 1.00 0.16 H new ATOM 424 N ALA A 48 2.259 4.909 1.950 1.00 0.12 N ATOM 425 CA ALA A 48 1.776 5.000 0.580 1.00 0.13 C ATOM 426 C ALA A 48 1.391 3.616 0.086 1.00 0.13 C ATOM 427 O ALA A 48 0.380 3.440 -0.595 1.00 0.21 O ATOM 428 CB ALA A 48 2.826 5.630 -0.317 1.00 0.17 C ATOM 0 H ALA A 48 3.268 5.018 2.053 1.00 0.12 H new ATOM 0 HA ALA A 48 0.894 5.640 0.551 1.00 0.13 H new ATOM 0 HB1 ALA A 48 2.445 5.689 -1.337 1.00 0.17 H new ATOM 0 HB2 ALA A 48 3.057 6.633 0.042 1.00 0.17 H new ATOM 0 HB3 ALA A 48 3.730 5.021 -0.302 1.00 0.17 H new ATOM 434 N PHE A 49 2.201 2.631 0.460 1.00 0.11 N ATOM 435 CA PHE A 49 1.951 1.248 0.088 1.00 0.11 C ATOM 436 C PHE A 49 0.636 0.787 0.697 1.00 0.12 C ATOM 437 O PHE A 49 -0.259 0.319 -0.007 1.00 0.17 O ATOM 438 CB PHE A 49 3.098 0.353 0.571 1.00 0.13 C ATOM 439 CG PHE A 49 2.896 -1.108 0.287 1.00 0.17 C ATOM 440 CD1 PHE A 49 1.906 -1.834 0.932 1.00 0.24 C ATOM 441 CD2 PHE A 49 3.697 -1.755 -0.640 1.00 0.21 C ATOM 442 CE1 PHE A 49 1.718 -3.174 0.652 1.00 0.31 C ATOM 443 CE2 PHE A 49 3.514 -3.095 -0.917 1.00 0.26 C ATOM 444 CZ PHE A 49 2.524 -3.803 -0.273 1.00 0.30 C ATOM 0 H PHE A 49 3.040 2.769 1.024 1.00 0.11 H new ATOM 0 HA PHE A 49 1.889 1.176 -0.998 1.00 0.11 H new ATOM 0 HB2 PHE A 49 4.024 0.680 0.098 1.00 0.13 H new ATOM 0 HB3 PHE A 49 3.224 0.490 1.645 1.00 0.13 H new ATOM 0 HD1 PHE A 49 1.275 -1.347 1.661 1.00 0.24 H new ATOM 0 HD2 PHE A 49 4.473 -1.205 -1.152 1.00 0.21 H new ATOM 0 HE1 PHE A 49 0.941 -3.728 1.157 1.00 0.31 H new ATOM 0 HE2 PHE A 49 4.148 -3.588 -1.639 1.00 0.26 H new ATOM 0 HZ PHE A 49 2.379 -4.850 -0.492 1.00 0.30 H new ATOM 454 N ASN A 50 0.522 0.930 2.020 1.00 0.16 N ATOM 455 CA ASN A 50 -0.688 0.539 2.730 1.00 0.21 C ATOM 456 C ASN A 50 -1.898 1.239 2.126 1.00 0.22 C ATOM 457 O ASN A 50 -2.951 0.631 1.934 1.00 0.28 O ATOM 458 CB ASN A 50 -0.569 0.887 4.215 1.00 0.27 C ATOM 459 CG ASN A 50 -0.044 -0.275 5.034 1.00 0.31 C ATOM 460 OD1 ASN A 50 -0.729 -0.780 5.924 1.00 0.89 O ATOM 461 ND2 ASN A 50 1.175 -0.706 4.734 1.00 0.61 N ATOM 0 H ASN A 50 1.255 1.314 2.616 1.00 0.16 H new ATOM 0 HA ASN A 50 -0.817 -0.539 2.632 1.00 0.21 H new ATOM 0 HB2 ASN A 50 0.095 1.743 4.334 1.00 0.27 H new ATOM 0 HB3 ASN A 50 -1.545 1.186 4.596 1.00 0.27 H new ATOM 0 HD21 ASN A 50 1.581 -1.487 5.249 1.00 0.61 H new ATOM 0 HD22 ASN A 50 1.706 -0.256 3.988 1.00 0.61 H new ATOM 468 N SER A 51 -1.730 2.523 1.814 1.00 0.23 N ATOM 469 CA SER A 51 -2.799 3.308 1.212 1.00 0.27 C ATOM 470 C SER A 51 -3.268 2.642 -0.074 1.00 0.25 C ATOM 471 O SER A 51 -4.463 2.466 -0.295 1.00 0.29 O ATOM 472 CB SER A 51 -2.318 4.732 0.925 1.00 0.32 C ATOM 473 OG SER A 51 -3.410 5.633 0.841 1.00 0.45 O ATOM 0 H SER A 51 -0.864 3.039 1.969 1.00 0.23 H new ATOM 0 HA SER A 51 -3.634 3.360 1.910 1.00 0.27 H new ATOM 0 HB2 SER A 51 -1.636 5.054 1.712 1.00 0.32 H new ATOM 0 HB3 SER A 51 -1.757 4.748 -0.009 1.00 0.32 H new ATOM 0 HG SER A 51 -3.076 6.536 0.659 1.00 0.45 H new ATOM 479 N ALA A 52 -2.312 2.246 -0.907 1.00 0.23 N ATOM 480 CA ALA A 52 -2.627 1.572 -2.158 1.00 0.23 C ATOM 481 C ALA A 52 -3.130 0.162 -1.883 1.00 0.24 C ATOM 482 O ALA A 52 -3.926 -0.385 -2.643 1.00 0.31 O ATOM 483 CB ALA A 52 -1.412 1.539 -3.067 1.00 0.21 C ATOM 0 H ALA A 52 -1.315 2.380 -0.738 1.00 0.23 H new ATOM 0 HA ALA A 52 -3.415 2.129 -2.665 1.00 0.23 H new ATOM 0 HB1 ALA A 52 -1.667 1.031 -3.997 1.00 0.21 H new ATOM 0 HB2 ALA A 52 -1.093 2.558 -3.286 1.00 0.21 H new ATOM 0 HB3 ALA A 52 -0.602 1.004 -2.572 1.00 0.21 H new ATOM 489 N TRP A 53 -2.669 -0.412 -0.775 1.00 0.21 N ATOM 490 CA TRP A 53 -3.076 -1.751 -0.368 1.00 0.25 C ATOM 491 C TRP A 53 -4.555 -1.737 0.007 1.00 0.30 C ATOM 492 O TRP A 53 -5.350 -2.504 -0.535 1.00 0.34 O ATOM 493 CB TRP A 53 -2.197 -2.211 0.807 1.00 0.27 C ATOM 494 CG TRP A 53 -2.762 -3.327 1.643 1.00 0.36 C ATOM 495 CD1 TRP A 53 -2.496 -4.660 1.515 1.00 0.46 C ATOM 496 CD2 TRP A 53 -3.660 -3.206 2.756 1.00 0.44 C ATOM 497 NE1 TRP A 53 -3.172 -5.374 2.470 1.00 0.55 N ATOM 498 CE2 TRP A 53 -3.897 -4.507 3.244 1.00 0.53 C ATOM 499 CE3 TRP A 53 -4.289 -2.128 3.387 1.00 0.51 C ATOM 500 CZ2 TRP A 53 -4.736 -4.755 4.330 1.00 0.63 C ATOM 501 CZ3 TRP A 53 -5.119 -2.376 4.464 1.00 0.63 C ATOM 502 CH2 TRP A 53 -5.336 -3.680 4.927 1.00 0.67 C ATOM 0 H TRP A 53 -2.008 0.035 -0.139 1.00 0.21 H new ATOM 0 HA TRP A 53 -2.943 -2.457 -1.188 1.00 0.25 H new ATOM 0 HB2 TRP A 53 -1.232 -2.529 0.413 1.00 0.27 H new ATOM 0 HB3 TRP A 53 -2.010 -1.355 1.455 1.00 0.27 H new ATOM 0 HD1 TRP A 53 -1.846 -5.090 0.768 1.00 0.46 H new ATOM 0 HE1 TRP A 53 -3.140 -6.387 2.586 1.00 0.55 H new ATOM 0 HE3 TRP A 53 -4.129 -1.118 3.038 1.00 0.51 H new ATOM 0 HZ2 TRP A 53 -4.906 -5.760 4.687 1.00 0.63 H new ATOM 0 HZ3 TRP A 53 -5.609 -1.550 4.957 1.00 0.63 H new ATOM 0 HH2 TRP A 53 -5.990 -3.840 5.772 1.00 0.67 H new ATOM 513 N ASP A 54 -4.920 -0.842 0.922 1.00 0.33 N ATOM 514 CA ASP A 54 -6.306 -0.709 1.350 1.00 0.40 C ATOM 515 C ASP A 54 -7.163 -0.243 0.183 1.00 0.40 C ATOM 516 O ASP A 54 -8.308 -0.667 0.027 1.00 0.48 O ATOM 517 CB ASP A 54 -6.410 0.287 2.509 1.00 0.43 C ATOM 518 CG ASP A 54 -7.838 0.489 2.974 1.00 0.49 C ATOM 519 OD1 ASP A 54 -8.612 1.150 2.249 1.00 1.17 O ATOM 520 OD2 ASP A 54 -8.185 -0.017 4.061 1.00 0.86 O ATOM 0 H ASP A 54 -4.274 -0.199 1.380 1.00 0.33 H new ATOM 0 HA ASP A 54 -6.665 -1.680 1.692 1.00 0.40 H new ATOM 0 HB2 ASP A 54 -5.806 -0.068 3.344 1.00 0.43 H new ATOM 0 HB3 ASP A 54 -5.993 1.245 2.199 1.00 0.43 H new ATOM 525 N GLN A 55 -6.591 0.626 -0.641 1.00 0.38 N ATOM 526 CA GLN A 55 -7.295 1.142 -1.800 1.00 0.45 C ATOM 527 C GLN A 55 -7.504 0.034 -2.816 1.00 0.49 C ATOM 528 O GLN A 55 -8.441 0.070 -3.613 1.00 0.59 O ATOM 529 CB GLN A 55 -6.524 2.303 -2.429 1.00 0.49 C ATOM 530 CG GLN A 55 -6.690 3.614 -1.681 1.00 0.52 C ATOM 531 CD GLN A 55 -6.390 4.821 -2.547 1.00 0.59 C ATOM 532 OE1 GLN A 55 -6.965 4.982 -3.624 1.00 0.68 O ATOM 533 NE2 GLN A 55 -5.487 5.677 -2.083 1.00 0.59 N ATOM 0 H GLN A 55 -5.643 0.985 -0.526 1.00 0.38 H new ATOM 0 HA GLN A 55 -8.267 1.515 -1.478 1.00 0.45 H new ATOM 0 HB2 GLN A 55 -5.465 2.047 -2.468 1.00 0.49 H new ATOM 0 HB3 GLN A 55 -6.858 2.436 -3.458 1.00 0.49 H new ATOM 0 HG2 GLN A 55 -7.710 3.686 -1.304 1.00 0.52 H new ATOM 0 HG3 GLN A 55 -6.029 3.620 -0.814 1.00 0.52 H new ATOM 0 HE21 GLN A 55 -5.035 5.504 -1.185 1.00 0.59 H new ATOM 0 HE22 GLN A 55 -5.246 6.507 -2.624 1.00 0.59 H new ATOM 542 N TYR A 56 -6.626 -0.957 -2.770 1.00 0.44 N ATOM 543 CA TYR A 56 -6.707 -2.097 -3.675 1.00 0.52 C ATOM 544 C TYR A 56 -7.885 -2.994 -3.311 1.00 0.68 C ATOM 545 O TYR A 56 -7.717 -4.190 -3.068 1.00 0.79 O ATOM 546 CB TYR A 56 -5.410 -2.909 -3.645 1.00 0.49 C ATOM 547 CG TYR A 56 -4.947 -3.336 -5.013 1.00 0.35 C ATOM 548 CD1 TYR A 56 -4.413 -2.415 -5.900 1.00 0.29 C ATOM 549 CD2 TYR A 56 -5.047 -4.659 -5.419 1.00 0.38 C ATOM 550 CE1 TYR A 56 -3.992 -2.799 -7.156 1.00 0.26 C ATOM 551 CE2 TYR A 56 -4.627 -5.051 -6.672 1.00 0.34 C ATOM 552 CZ TYR A 56 -4.100 -4.119 -7.539 1.00 0.26 C ATOM 553 OH TYR A 56 -3.679 -4.506 -8.792 1.00 0.35 O ATOM 0 H TYR A 56 -5.846 -0.996 -2.114 1.00 0.44 H new ATOM 0 HA TYR A 56 -6.857 -1.711 -4.683 1.00 0.52 H new ATOM 0 HB2 TYR A 56 -4.628 -2.315 -3.172 1.00 0.49 H new ATOM 0 HB3 TYR A 56 -5.557 -3.794 -3.025 1.00 0.49 H new ATOM 0 HD1 TYR A 56 -4.325 -1.380 -5.603 1.00 0.29 H new ATOM 0 HD2 TYR A 56 -5.460 -5.393 -4.743 1.00 0.38 H new ATOM 0 HE1 TYR A 56 -3.580 -2.069 -7.837 1.00 0.26 H new ATOM 0 HE2 TYR A 56 -4.711 -6.085 -6.973 1.00 0.34 H new ATOM 0 HH TYR A 56 -3.790 -3.761 -9.419 1.00 0.35 H new ATOM 563 N LYS A 57 -9.078 -2.417 -3.282 1.00 0.76 N ATOM 564 CA LYS A 57 -10.277 -3.175 -2.957 1.00 0.95 C ATOM 565 C LYS A 57 -10.815 -3.891 -4.197 1.00 1.08 C ATOM 566 O LYS A 57 -11.823 -4.595 -4.132 1.00 1.26 O ATOM 567 CB LYS A 57 -11.339 -2.251 -2.362 1.00 1.01 C ATOM 568 CG LYS A 57 -11.597 -2.498 -0.884 1.00 0.94 C ATOM 569 CD LYS A 57 -12.943 -3.164 -0.649 1.00 1.21 C ATOM 570 CE LYS A 57 -13.747 -2.441 0.418 1.00 2.33 C ATOM 571 NZ LYS A 57 -13.044 -2.432 1.731 1.00 3.35 N ATOM 0 H LYS A 57 -9.241 -1.430 -3.479 1.00 0.76 H new ATOM 0 HA LYS A 57 -10.021 -3.931 -2.215 1.00 0.95 H new ATOM 0 HB2 LYS A 57 -11.028 -1.216 -2.500 1.00 1.01 H new ATOM 0 HB3 LYS A 57 -12.271 -2.380 -2.912 1.00 1.01 H new ATOM 0 HG2 LYS A 57 -10.805 -3.126 -0.477 1.00 0.94 H new ATOM 0 HG3 LYS A 57 -11.561 -1.551 -0.346 1.00 0.94 H new ATOM 0 HD2 LYS A 57 -13.508 -3.182 -1.581 1.00 1.21 H new ATOM 0 HD3 LYS A 57 -12.789 -4.201 -0.349 1.00 1.21 H new ATOM 0 HE2 LYS A 57 -13.934 -1.416 0.099 1.00 2.33 H new ATOM 0 HE3 LYS A 57 -14.718 -2.923 0.529 1.00 2.33 H new ATOM 0 HZ1 LYS A 57 -13.709 -2.148 2.479 1.00 3.35 H new ATOM 0 HZ2 LYS A 57 -12.678 -3.384 1.936 1.00 3.35 H new ATOM 0 HZ3 LYS A 57 -12.253 -1.757 1.697 1.00 3.35 H new ATOM 585 N ASP A 58 -10.125 -3.710 -5.321 1.00 1.01 N ATOM 586 CA ASP A 58 -10.513 -4.336 -6.578 1.00 1.13 C ATOM 587 C ASP A 58 -10.040 -5.784 -6.621 1.00 1.14 C ATOM 588 O ASP A 58 -10.772 -6.680 -7.042 1.00 1.42 O ATOM 589 CB ASP A 58 -9.910 -3.556 -7.749 1.00 1.06 C ATOM 590 CG ASP A 58 -10.933 -3.231 -8.819 1.00 1.51 C ATOM 591 OD1 ASP A 58 -11.657 -4.153 -9.249 1.00 1.77 O ATOM 592 OD2 ASP A 58 -11.008 -2.052 -9.229 1.00 1.97 O ATOM 0 H ASP A 58 -9.288 -3.130 -5.384 1.00 1.01 H new ATOM 0 HA ASP A 58 -11.600 -4.324 -6.656 1.00 1.13 H new ATOM 0 HB2 ASP A 58 -9.472 -2.630 -7.377 1.00 1.06 H new ATOM 0 HB3 ASP A 58 -9.100 -4.137 -8.190 1.00 1.06 H new ATOM 597 N LYS A 59 -8.802 -5.997 -6.189 1.00 0.93 N ATOM 598 CA LYS A 59 -8.204 -7.325 -6.178 1.00 0.95 C ATOM 599 C LYS A 59 -8.113 -7.877 -4.757 1.00 1.24 C ATOM 600 O LYS A 59 -7.112 -8.482 -4.376 1.00 1.41 O ATOM 601 CB LYS A 59 -6.808 -7.262 -6.783 1.00 1.23 C ATOM 602 CG LYS A 59 -6.362 -8.567 -7.411 1.00 1.58 C ATOM 603 CD LYS A 59 -6.223 -8.450 -8.921 1.00 2.11 C ATOM 604 CE LYS A 59 -6.124 -9.820 -9.575 1.00 2.48 C ATOM 605 NZ LYS A 59 -6.939 -9.906 -10.819 1.00 3.58 N ATOM 0 H LYS A 59 -8.190 -5.260 -5.839 1.00 0.93 H new ATOM 0 HA LYS A 59 -8.838 -7.988 -6.767 1.00 0.95 H new ATOM 0 HB2 LYS A 59 -6.783 -6.477 -7.539 1.00 1.23 H new ATOM 0 HB3 LYS A 59 -6.097 -6.980 -6.007 1.00 1.23 H new ATOM 0 HG2 LYS A 59 -5.407 -8.870 -6.981 1.00 1.58 H new ATOM 0 HG3 LYS A 59 -7.082 -9.350 -7.172 1.00 1.58 H new ATOM 0 HD2 LYS A 59 -7.080 -7.912 -9.327 1.00 2.11 H new ATOM 0 HD3 LYS A 59 -5.336 -7.865 -9.162 1.00 2.11 H new ATOM 0 HE2 LYS A 59 -5.081 -10.035 -9.809 1.00 2.48 H new ATOM 0 HE3 LYS A 59 -6.456 -10.583 -8.871 1.00 2.48 H new ATOM 0 HZ1 LYS A 59 -6.843 -10.856 -11.232 1.00 3.58 H new ATOM 0 HZ2 LYS A 59 -7.938 -9.726 -10.593 1.00 3.58 H new ATOM 0 HZ3 LYS A 59 -6.606 -9.196 -11.502 1.00 3.58 H new ATOM 619 N GLU A 60 -9.160 -7.653 -3.978 1.00 1.70 N ATOM 620 CA GLU A 60 -9.199 -8.115 -2.591 1.00 2.39 C ATOM 621 C GLU A 60 -9.594 -9.586 -2.502 1.00 2.63 C ATOM 622 O GLU A 60 -9.026 -10.343 -1.714 1.00 3.06 O ATOM 623 CB GLU A 60 -10.189 -7.279 -1.776 1.00 2.99 C ATOM 624 CG GLU A 60 -9.566 -6.065 -1.104 1.00 3.19 C ATOM 625 CD GLU A 60 -9.063 -6.362 0.295 1.00 3.81 C ATOM 626 OE1 GLU A 60 -8.304 -7.338 0.457 1.00 4.34 O ATOM 627 OE2 GLU A 60 -9.424 -5.614 1.228 1.00 4.12 O ATOM 0 H GLU A 60 -9.997 -7.154 -4.279 1.00 1.70 H new ATOM 0 HA GLU A 60 -8.195 -7.998 -2.183 1.00 2.39 H new ATOM 0 HB2 GLU A 60 -10.994 -6.946 -2.432 1.00 2.99 H new ATOM 0 HB3 GLU A 60 -10.641 -7.912 -1.013 1.00 2.99 H new ATOM 0 HG2 GLU A 60 -8.738 -5.703 -1.714 1.00 3.19 H new ATOM 0 HG3 GLU A 60 -10.303 -5.263 -1.058 1.00 3.19 H new ATOM 634 N ASP A 61 -10.583 -9.977 -3.295 1.00 2.55 N ATOM 635 CA ASP A 61 -11.071 -11.352 -3.284 1.00 3.03 C ATOM 636 C ASP A 61 -10.479 -12.173 -4.421 1.00 2.75 C ATOM 637 O ASP A 61 -11.064 -13.171 -4.841 1.00 3.24 O ATOM 638 CB ASP A 61 -12.596 -11.368 -3.374 1.00 3.39 C ATOM 639 CG ASP A 61 -13.196 -12.613 -2.754 1.00 3.64 C ATOM 640 OD1 ASP A 61 -12.884 -13.723 -3.231 1.00 3.74 O ATOM 641 OD2 ASP A 61 -13.979 -12.477 -1.790 1.00 4.14 O ATOM 0 H ASP A 61 -11.063 -9.363 -3.953 1.00 2.55 H new ATOM 0 HA ASP A 61 -10.754 -11.805 -2.345 1.00 3.03 H new ATOM 0 HB2 ASP A 61 -12.996 -10.486 -2.873 1.00 3.39 H new ATOM 0 HB3 ASP A 61 -12.897 -11.305 -4.420 1.00 3.39 H new ATOM 646 N ARG A 62 -9.316 -11.765 -4.907 1.00 2.05 N ATOM 647 CA ARG A 62 -8.658 -12.485 -5.979 1.00 1.85 C ATOM 648 C ARG A 62 -7.465 -13.262 -5.450 1.00 1.59 C ATOM 649 O ARG A 62 -6.768 -12.818 -4.538 1.00 1.46 O ATOM 650 CB ARG A 62 -8.202 -11.530 -7.078 1.00 1.66 C ATOM 651 CG ARG A 62 -9.237 -10.481 -7.444 1.00 1.75 C ATOM 652 CD ARG A 62 -10.369 -11.081 -8.265 1.00 1.97 C ATOM 653 NE ARG A 62 -10.055 -11.102 -9.694 1.00 2.85 N ATOM 654 CZ ARG A 62 -10.908 -10.749 -10.657 1.00 3.70 C ATOM 655 NH1 ARG A 62 -12.143 -10.359 -10.360 1.00 3.87 N ATOM 656 NH2 ARG A 62 -10.523 -10.788 -11.925 1.00 4.75 N ATOM 0 H ARG A 62 -8.813 -10.942 -4.575 1.00 2.05 H new ATOM 0 HA ARG A 62 -9.380 -13.185 -6.400 1.00 1.85 H new ATOM 0 HB2 ARG A 62 -7.289 -11.030 -6.756 1.00 1.66 H new ATOM 0 HB3 ARG A 62 -7.952 -12.107 -7.968 1.00 1.66 H new ATOM 0 HG2 ARG A 62 -9.641 -10.034 -6.536 1.00 1.75 H new ATOM 0 HG3 ARG A 62 -8.761 -9.679 -8.009 1.00 1.75 H new ATOM 0 HD2 ARG A 62 -10.568 -12.096 -7.922 1.00 1.97 H new ATOM 0 HD3 ARG A 62 -11.280 -10.506 -8.102 1.00 1.97 H new ATOM 0 HE ARG A 62 -9.122 -11.407 -9.972 1.00 2.85 H new ATOM 0 HH11 ARG A 62 -12.448 -10.327 -9.387 1.00 3.87 H new ATOM 0 HH12 ARG A 62 -12.786 -10.091 -11.105 1.00 3.87 H new ATOM 0 HH21 ARG A 62 -9.577 -11.087 -12.162 1.00 4.75 H new ATOM 0 HH22 ARG A 62 -11.173 -10.519 -12.664 1.00 4.75 H new ATOM 670 N ARG A 63 -7.231 -14.416 -6.043 1.00 1.67 N ATOM 671 CA ARG A 63 -6.114 -15.266 -5.656 1.00 1.61 C ATOM 672 C ARG A 63 -4.785 -14.596 -6.000 1.00 1.14 C ATOM 673 O ARG A 63 -3.728 -15.002 -5.516 1.00 1.24 O ATOM 674 CB ARG A 63 -6.217 -16.617 -6.366 1.00 1.82 C ATOM 675 CG ARG A 63 -6.603 -16.497 -7.834 1.00 1.69 C ATOM 676 CD ARG A 63 -7.851 -17.308 -8.150 1.00 1.85 C ATOM 677 NE ARG A 63 -7.733 -18.688 -7.693 1.00 2.48 N ATOM 678 CZ ARG A 63 -7.028 -19.620 -8.329 1.00 3.21 C ATOM 679 NH1 ARG A 63 -6.386 -19.324 -9.453 1.00 3.44 N ATOM 680 NH2 ARG A 63 -6.964 -20.848 -7.837 1.00 4.15 N ATOM 0 H ARG A 63 -7.802 -14.792 -6.800 1.00 1.67 H new ATOM 0 HA ARG A 63 -6.154 -15.423 -4.578 1.00 1.61 H new ATOM 0 HB2 ARG A 63 -5.260 -17.134 -6.290 1.00 1.82 H new ATOM 0 HB3 ARG A 63 -6.954 -17.234 -5.853 1.00 1.82 H new ATOM 0 HG2 ARG A 63 -6.776 -15.450 -8.081 1.00 1.69 H new ATOM 0 HG3 ARG A 63 -5.777 -16.840 -8.458 1.00 1.69 H new ATOM 0 HD2 ARG A 63 -8.716 -16.842 -7.678 1.00 1.85 H new ATOM 0 HD3 ARG A 63 -8.029 -17.296 -9.225 1.00 1.85 H new ATOM 0 HE ARG A 63 -8.219 -18.954 -6.837 1.00 2.48 H new ATOM 0 HH11 ARG A 63 -6.432 -18.378 -9.833 1.00 3.44 H new ATOM 0 HH12 ARG A 63 -5.847 -20.042 -9.937 1.00 3.44 H new ATOM 0 HH21 ARG A 63 -7.454 -21.077 -6.973 1.00 4.15 H new ATOM 0 HH22 ARG A 63 -6.424 -21.564 -8.323 1.00 4.15 H new ATOM 694 N ASP A 64 -4.850 -13.565 -6.839 1.00 0.85 N ATOM 695 CA ASP A 64 -3.662 -12.832 -7.252 1.00 0.59 C ATOM 696 C ASP A 64 -3.394 -11.647 -6.322 1.00 0.48 C ATOM 697 O ASP A 64 -3.169 -10.525 -6.776 1.00 0.41 O ATOM 698 CB ASP A 64 -3.828 -12.345 -8.693 1.00 0.88 C ATOM 699 CG ASP A 64 -2.629 -11.554 -9.185 1.00 1.20 C ATOM 700 OD1 ASP A 64 -1.573 -11.604 -8.518 1.00 1.49 O ATOM 701 OD2 ASP A 64 -2.746 -10.885 -10.231 1.00 1.70 O ATOM 0 H ASP A 64 -5.719 -13.219 -7.246 1.00 0.85 H new ATOM 0 HA ASP A 64 -2.806 -13.505 -7.195 1.00 0.59 H new ATOM 0 HB2 ASP A 64 -3.985 -13.203 -9.347 1.00 0.88 H new ATOM 0 HB3 ASP A 64 -4.721 -11.724 -8.762 1.00 0.88 H new ATOM 706 N ASP A 65 -3.422 -11.900 -5.016 1.00 0.52 N ATOM 707 CA ASP A 65 -3.184 -10.849 -4.032 1.00 0.47 C ATOM 708 C ASP A 65 -1.812 -10.214 -4.237 1.00 0.40 C ATOM 709 O ASP A 65 -1.600 -9.052 -3.895 1.00 0.34 O ATOM 710 CB ASP A 65 -3.288 -11.414 -2.614 1.00 0.60 C ATOM 711 CG ASP A 65 -4.664 -11.213 -2.008 1.00 1.83 C ATOM 712 OD1 ASP A 65 -5.465 -10.454 -2.591 1.00 2.36 O ATOM 713 OD2 ASP A 65 -4.938 -11.815 -0.948 1.00 2.74 O ATOM 0 H ASP A 65 -3.606 -12.820 -4.616 1.00 0.52 H new ATOM 0 HA ASP A 65 -3.946 -10.081 -4.167 1.00 0.47 H new ATOM 0 HB2 ASP A 65 -3.055 -12.479 -2.633 1.00 0.60 H new ATOM 0 HB3 ASP A 65 -2.542 -10.935 -1.980 1.00 0.60 H new ATOM 718 N ALA A 66 -0.884 -10.976 -4.807 1.00 0.47 N ATOM 719 CA ALA A 66 0.458 -10.465 -5.064 1.00 0.50 C ATOM 720 C ALA A 66 0.379 -9.186 -5.880 1.00 0.44 C ATOM 721 O ALA A 66 1.096 -8.221 -5.619 1.00 0.45 O ATOM 722 CB ALA A 66 1.300 -11.495 -5.790 1.00 0.63 C ATOM 0 H ALA A 66 -1.034 -11.942 -5.098 1.00 0.47 H new ATOM 0 HA ALA A 66 0.933 -10.251 -4.106 1.00 0.50 H new ATOM 0 HB1 ALA A 66 2.296 -11.090 -5.970 1.00 0.63 H new ATOM 0 HB2 ALA A 66 1.379 -12.395 -5.181 1.00 0.63 H new ATOM 0 HB3 ALA A 66 0.831 -11.742 -6.743 1.00 0.63 H new ATOM 728 N SER A 67 -0.518 -9.182 -6.861 1.00 0.41 N ATOM 729 CA SER A 67 -0.722 -8.019 -7.711 1.00 0.40 C ATOM 730 C SER A 67 -0.967 -6.797 -6.851 1.00 0.32 C ATOM 731 O SER A 67 -0.367 -5.742 -7.050 1.00 0.36 O ATOM 732 CB SER A 67 -1.912 -8.253 -8.631 1.00 0.39 C ATOM 733 OG SER A 67 -2.086 -7.180 -9.541 1.00 0.44 O ATOM 0 H SER A 67 -1.117 -9.976 -7.086 1.00 0.41 H new ATOM 0 HA SER A 67 0.169 -7.857 -8.318 1.00 0.40 H new ATOM 0 HB2 SER A 67 -1.768 -9.181 -9.185 1.00 0.39 H new ATOM 0 HB3 SER A 67 -2.816 -8.375 -8.034 1.00 0.39 H new ATOM 0 HG SER A 67 -2.601 -6.466 -9.110 1.00 0.44 H new ATOM 739 N ARG A 68 -1.836 -6.970 -5.866 1.00 0.28 N ATOM 740 CA ARG A 68 -2.147 -5.901 -4.929 1.00 0.24 C ATOM 741 C ARG A 68 -0.858 -5.422 -4.284 1.00 0.22 C ATOM 742 O ARG A 68 -0.451 -4.273 -4.458 1.00 0.29 O ATOM 743 CB ARG A 68 -3.128 -6.389 -3.861 1.00 0.25 C ATOM 744 CG ARG A 68 -3.435 -5.346 -2.797 1.00 0.40 C ATOM 745 CD ARG A 68 -2.445 -5.415 -1.643 1.00 0.67 C ATOM 746 NE ARG A 68 -2.399 -6.749 -1.044 1.00 1.77 N ATOM 747 CZ ARG A 68 -1.345 -7.234 -0.391 1.00 2.72 C ATOM 748 NH1 ARG A 68 -0.264 -6.487 -0.215 1.00 3.09 N ATOM 749 NH2 ARG A 68 -1.378 -8.465 0.099 1.00 3.77 N ATOM 0 H ARG A 68 -2.338 -7.841 -5.695 1.00 0.28 H new ATOM 0 HA ARG A 68 -2.618 -5.076 -5.464 1.00 0.24 H new ATOM 0 HB2 ARG A 68 -4.058 -6.689 -4.343 1.00 0.25 H new ATOM 0 HB3 ARG A 68 -2.717 -7.277 -3.380 1.00 0.25 H new ATOM 0 HG2 ARG A 68 -3.407 -4.352 -3.243 1.00 0.40 H new ATOM 0 HG3 ARG A 68 -4.446 -5.497 -2.419 1.00 0.40 H new ATOM 0 HD2 ARG A 68 -1.452 -5.143 -2.000 1.00 0.67 H new ATOM 0 HD3 ARG A 68 -2.722 -4.685 -0.883 1.00 0.67 H new ATOM 0 HE ARG A 68 -3.224 -7.343 -1.132 1.00 1.77 H new ATOM 0 HH11 ARG A 68 -0.237 -5.535 -0.581 1.00 3.09 H new ATOM 0 HH12 ARG A 68 0.540 -6.864 0.286 1.00 3.09 H new ATOM 0 HH21 ARG A 68 -2.211 -9.041 -0.024 1.00 3.77 H new ATOM 0 HH22 ARG A 68 -0.571 -8.837 0.599 1.00 3.77 H new ATOM 763 N GLU A 69 -0.204 -6.327 -3.558 1.00 0.22 N ATOM 764 CA GLU A 69 1.056 -6.018 -2.910 1.00 0.21 C ATOM 765 C GLU A 69 1.984 -5.333 -3.904 1.00 0.19 C ATOM 766 O GLU A 69 2.580 -4.300 -3.606 1.00 0.22 O ATOM 767 CB GLU A 69 1.690 -7.307 -2.376 1.00 0.27 C ATOM 768 CG GLU A 69 2.990 -7.090 -1.633 1.00 0.28 C ATOM 769 CD GLU A 69 3.370 -8.276 -0.768 1.00 0.36 C ATOM 770 OE1 GLU A 69 2.496 -8.772 -0.025 1.00 0.79 O ATOM 771 OE2 GLU A 69 4.540 -8.709 -0.832 1.00 0.43 O ATOM 0 H GLU A 69 -0.532 -7.281 -3.407 1.00 0.22 H new ATOM 0 HA GLU A 69 0.884 -5.343 -2.071 1.00 0.21 H new ATOM 0 HB2 GLU A 69 0.981 -7.800 -1.711 1.00 0.27 H new ATOM 0 HB3 GLU A 69 1.869 -7.985 -3.211 1.00 0.27 H new ATOM 0 HG2 GLU A 69 3.787 -6.898 -2.351 1.00 0.28 H new ATOM 0 HG3 GLU A 69 2.903 -6.201 -1.008 1.00 0.28 H new ATOM 778 N GLU A 70 2.069 -5.906 -5.101 1.00 0.27 N ATOM 779 CA GLU A 70 2.895 -5.353 -6.165 1.00 0.29 C ATOM 780 C GLU A 70 2.492 -3.914 -6.459 1.00 0.27 C ATOM 781 O GLU A 70 3.296 -2.995 -6.323 1.00 0.28 O ATOM 782 CB GLU A 70 2.761 -6.208 -7.426 1.00 0.35 C ATOM 783 CG GLU A 70 3.960 -6.117 -8.354 1.00 0.42 C ATOM 784 CD GLU A 70 5.211 -6.730 -7.753 1.00 0.64 C ATOM 785 OE1 GLU A 70 5.348 -7.970 -7.803 1.00 1.27 O ATOM 786 OE2 GLU A 70 6.055 -5.970 -7.231 1.00 1.11 O ATOM 0 H GLU A 70 1.572 -6.759 -5.358 1.00 0.27 H new ATOM 0 HA GLU A 70 3.936 -5.360 -5.840 1.00 0.29 H new ATOM 0 HB2 GLU A 70 2.615 -7.248 -7.135 1.00 0.35 H new ATOM 0 HB3 GLU A 70 1.868 -5.901 -7.970 1.00 0.35 H new ATOM 0 HG2 GLU A 70 3.728 -6.621 -9.292 1.00 0.42 H new ATOM 0 HG3 GLU A 70 4.151 -5.071 -8.593 1.00 0.42 H new ATOM 793 N THR A 71 1.241 -3.715 -6.862 1.00 0.27 N ATOM 794 CA THR A 71 0.758 -2.369 -7.161 1.00 0.27 C ATOM 795 C THR A 71 1.091 -1.429 -6.013 1.00 0.23 C ATOM 796 O THR A 71 1.614 -0.337 -6.225 1.00 0.28 O ATOM 797 CB THR A 71 -0.749 -2.354 -7.401 1.00 0.28 C ATOM 798 OG1 THR A 71 -1.075 -2.991 -8.622 1.00 0.35 O ATOM 799 CG2 THR A 71 -1.324 -0.952 -7.438 1.00 0.31 C ATOM 0 H THR A 71 0.551 -4.456 -6.988 1.00 0.27 H new ATOM 0 HA THR A 71 1.255 -2.036 -8.072 1.00 0.27 H new ATOM 0 HB THR A 71 -1.185 -2.891 -6.558 1.00 0.28 H new ATOM 0 HG1 THR A 71 -1.969 -3.386 -8.556 1.00 0.35 H new ATOM 0 HG21 THR A 71 -2.399 -1.004 -7.612 1.00 0.31 H new ATOM 0 HG22 THR A 71 -1.134 -0.455 -6.486 1.00 0.31 H new ATOM 0 HG23 THR A 71 -0.853 -0.387 -8.243 1.00 0.31 H new ATOM 807 N ALA A 72 0.803 -1.863 -4.790 1.00 0.16 N ATOM 808 CA ALA A 72 1.102 -1.047 -3.626 1.00 0.15 C ATOM 809 C ALA A 72 2.569 -0.631 -3.677 1.00 0.17 C ATOM 810 O ALA A 72 2.905 0.532 -3.460 1.00 0.23 O ATOM 811 CB ALA A 72 0.778 -1.793 -2.341 1.00 0.16 C ATOM 0 H ALA A 72 0.369 -2.763 -4.584 1.00 0.16 H new ATOM 0 HA ALA A 72 0.479 -0.152 -3.638 1.00 0.15 H new ATOM 0 HB1 ALA A 72 1.011 -1.160 -1.484 1.00 0.16 H new ATOM 0 HB2 ALA A 72 -0.281 -2.049 -2.326 1.00 0.16 H new ATOM 0 HB3 ALA A 72 1.372 -2.705 -2.290 1.00 0.16 H new ATOM 817 N HIS A 73 3.435 -1.592 -4.010 1.00 0.17 N ATOM 818 CA HIS A 73 4.864 -1.317 -4.140 1.00 0.23 C ATOM 819 C HIS A 73 5.051 -0.153 -5.110 1.00 0.25 C ATOM 820 O HIS A 73 5.742 0.822 -4.811 1.00 0.32 O ATOM 821 CB HIS A 73 5.623 -2.546 -4.661 1.00 0.27 C ATOM 822 CG HIS A 73 6.017 -3.530 -3.602 1.00 0.28 C ATOM 823 ND1 HIS A 73 7.187 -3.426 -2.878 1.00 0.33 N ATOM 824 CD2 HIS A 73 5.407 -4.661 -3.165 1.00 0.28 C ATOM 825 CE1 HIS A 73 7.283 -4.447 -2.046 1.00 0.35 C ATOM 826 NE2 HIS A 73 6.217 -5.210 -2.200 1.00 0.31 N ATOM 0 H HIS A 73 3.172 -2.560 -4.193 1.00 0.17 H new ATOM 0 HA HIS A 73 5.265 -1.066 -3.158 1.00 0.23 H new ATOM 0 HB2 HIS A 73 5.002 -3.055 -5.398 1.00 0.27 H new ATOM 0 HB3 HIS A 73 6.521 -2.210 -5.178 1.00 0.27 H new ATOM 0 HD1 HIS A 73 7.872 -2.676 -2.971 1.00 0.33 H new ATOM 0 HD2 HIS A 73 4.463 -5.055 -3.511 1.00 0.28 H new ATOM 0 HE1 HIS A 73 8.095 -4.627 -1.357 1.00 0.35 H new ATOM 834 N LYS A 74 4.405 -0.265 -6.274 1.00 0.23 N ATOM 835 CA LYS A 74 4.462 0.764 -7.302 1.00 0.28 C ATOM 836 C LYS A 74 4.000 2.103 -6.750 1.00 0.31 C ATOM 837 O LYS A 74 4.642 3.133 -6.958 1.00 0.54 O ATOM 838 CB LYS A 74 3.574 0.368 -8.482 1.00 0.37 C ATOM 839 CG LYS A 74 4.201 -0.666 -9.402 1.00 0.58 C ATOM 840 CD LYS A 74 3.461 -1.994 -9.345 1.00 0.64 C ATOM 841 CE LYS A 74 2.377 -2.090 -10.416 1.00 1.29 C ATOM 842 NZ LYS A 74 1.422 -0.944 -10.377 1.00 1.78 N ATOM 0 H LYS A 74 3.831 -1.070 -6.524 1.00 0.23 H new ATOM 0 HA LYS A 74 5.496 0.859 -7.635 1.00 0.28 H new ATOM 0 HB2 LYS A 74 2.631 -0.024 -8.100 1.00 0.37 H new ATOM 0 HB3 LYS A 74 3.337 1.260 -9.062 1.00 0.37 H new ATOM 0 HG2 LYS A 74 4.198 -0.292 -10.426 1.00 0.58 H new ATOM 0 HG3 LYS A 74 5.243 -0.818 -9.121 1.00 0.58 H new ATOM 0 HD2 LYS A 74 4.171 -2.811 -9.474 1.00 0.64 H new ATOM 0 HD3 LYS A 74 3.010 -2.116 -8.360 1.00 0.64 H new ATOM 0 HE2 LYS A 74 2.847 -2.132 -11.399 1.00 1.29 H new ATOM 0 HE3 LYS A 74 1.826 -3.021 -10.286 1.00 1.29 H new ATOM 0 HZ1 LYS A 74 0.530 -1.219 -10.836 1.00 1.78 H new ATOM 0 HZ2 LYS A 74 1.235 -0.681 -9.388 1.00 1.78 H new ATOM 0 HZ3 LYS A 74 1.834 -0.132 -10.879 1.00 1.78 H new ATOM 856 N VAL A 75 2.879 2.074 -6.046 1.00 0.21 N ATOM 857 CA VAL A 75 2.318 3.276 -5.459 1.00 0.21 C ATOM 858 C VAL A 75 3.261 3.854 -4.415 1.00 0.21 C ATOM 859 O VAL A 75 3.702 4.998 -4.526 1.00 0.29 O ATOM 860 CB VAL A 75 0.953 2.995 -4.820 1.00 0.20 C ATOM 861 CG1 VAL A 75 0.337 4.279 -4.275 1.00 0.24 C ATOM 862 CG2 VAL A 75 0.050 2.339 -5.845 1.00 0.21 C ATOM 0 H VAL A 75 2.340 1.227 -5.868 1.00 0.21 H new ATOM 0 HA VAL A 75 2.184 4.002 -6.261 1.00 0.21 H new ATOM 0 HB VAL A 75 1.079 2.316 -3.977 1.00 0.20 H new ATOM 0 HG11 VAL A 75 -0.631 4.056 -3.826 1.00 0.24 H new ATOM 0 HG12 VAL A 75 0.997 4.707 -3.521 1.00 0.24 H new ATOM 0 HG13 VAL A 75 0.204 4.993 -5.088 1.00 0.24 H new ATOM 0 HG21 VAL A 75 -0.923 2.137 -5.396 1.00 0.21 H new ATOM 0 HG22 VAL A 75 -0.076 3.005 -6.699 1.00 0.21 H new ATOM 0 HG23 VAL A 75 0.498 1.403 -6.178 1.00 0.21 H new ATOM 872 N ALA A 76 3.568 3.053 -3.401 1.00 0.14 N ATOM 873 CA ALA A 76 4.463 3.479 -2.333 1.00 0.16 C ATOM 874 C ALA A 76 5.711 4.138 -2.896 1.00 0.19 C ATOM 875 O ALA A 76 6.128 5.199 -2.434 1.00 0.24 O ATOM 876 CB ALA A 76 4.831 2.306 -1.450 1.00 0.16 C ATOM 0 H ALA A 76 3.209 2.104 -3.297 1.00 0.14 H new ATOM 0 HA ALA A 76 3.938 4.217 -1.727 1.00 0.16 H new ATOM 0 HB1 ALA A 76 5.500 2.643 -0.658 1.00 0.16 H new ATOM 0 HB2 ALA A 76 3.928 1.886 -1.008 1.00 0.16 H new ATOM 0 HB3 ALA A 76 5.331 1.544 -2.047 1.00 0.16 H new ATOM 882 N TRP A 77 6.292 3.515 -3.911 1.00 0.18 N ATOM 883 CA TRP A 77 7.477 4.071 -4.541 1.00 0.23 C ATOM 884 C TRP A 77 7.141 5.441 -5.113 1.00 0.26 C ATOM 885 O TRP A 77 7.903 6.389 -4.954 1.00 0.30 O ATOM 886 CB TRP A 77 8.012 3.150 -5.633 1.00 0.26 C ATOM 887 CG TRP A 77 9.107 2.249 -5.152 1.00 0.25 C ATOM 888 CD1 TRP A 77 9.062 0.894 -5.087 1.00 0.32 C ATOM 889 CD2 TRP A 77 10.399 2.634 -4.660 1.00 0.29 C ATOM 890 NE1 TRP A 77 10.245 0.400 -4.594 1.00 0.32 N ATOM 891 CE2 TRP A 77 11.086 1.451 -4.324 1.00 0.30 C ATOM 892 CE3 TRP A 77 11.040 3.862 -4.476 1.00 0.43 C ATOM 893 CZ2 TRP A 77 12.384 1.463 -3.811 1.00 0.38 C ATOM 894 CZ3 TRP A 77 12.326 3.873 -3.967 1.00 0.54 C ATOM 895 CH2 TRP A 77 12.986 2.682 -3.641 1.00 0.50 C ATOM 0 H TRP A 77 5.966 2.635 -4.311 1.00 0.18 H new ATOM 0 HA TRP A 77 8.260 4.170 -3.789 1.00 0.23 H new ATOM 0 HB2 TRP A 77 7.194 2.543 -6.022 1.00 0.26 H new ATOM 0 HB3 TRP A 77 8.383 3.754 -6.461 1.00 0.26 H new ATOM 0 HD1 TRP A 77 8.216 0.290 -5.381 1.00 0.32 H new ATOM 0 HE1 TRP A 77 10.463 -0.586 -4.452 1.00 0.32 H new ATOM 0 HE3 TRP A 77 10.540 4.786 -4.727 1.00 0.43 H new ATOM 0 HZ2 TRP A 77 12.895 0.546 -3.558 1.00 0.38 H new ATOM 0 HZ3 TRP A 77 12.830 4.817 -3.818 1.00 0.54 H new ATOM 0 HH2 TRP A 77 13.991 2.725 -3.247 1.00 0.50 H new ATOM 906 N ALA A 78 5.978 5.544 -5.758 1.00 0.24 N ATOM 907 CA ALA A 78 5.534 6.813 -6.328 1.00 0.27 C ATOM 908 C ALA A 78 5.610 7.914 -5.274 1.00 0.29 C ATOM 909 O ALA A 78 6.135 8.997 -5.531 1.00 0.39 O ATOM 910 CB ALA A 78 4.122 6.692 -6.889 1.00 0.27 C ATOM 0 H ALA A 78 5.331 4.768 -5.897 1.00 0.24 H new ATOM 0 HA ALA A 78 6.196 7.076 -7.153 1.00 0.27 H new ATOM 0 HB1 ALA A 78 3.814 7.650 -7.308 1.00 0.27 H new ATOM 0 HB2 ALA A 78 4.105 5.932 -7.670 1.00 0.27 H new ATOM 0 HB3 ALA A 78 3.436 6.408 -6.091 1.00 0.27 H new ATOM 916 N ALA A 79 5.122 7.613 -4.071 1.00 0.24 N ATOM 917 CA ALA A 79 5.176 8.559 -2.972 1.00 0.24 C ATOM 918 C ALA A 79 6.632 8.834 -2.633 1.00 0.25 C ATOM 919 O ALA A 79 7.037 9.980 -2.440 1.00 0.32 O ATOM 920 CB ALA A 79 4.426 8.010 -1.766 1.00 0.23 C ATOM 0 H ALA A 79 4.686 6.720 -3.839 1.00 0.24 H new ATOM 0 HA ALA A 79 4.695 9.493 -3.262 1.00 0.24 H new ATOM 0 HB1 ALA A 79 4.475 8.730 -0.949 1.00 0.23 H new ATOM 0 HB2 ALA A 79 3.384 7.835 -2.034 1.00 0.23 H new ATOM 0 HB3 ALA A 79 4.882 7.072 -1.450 1.00 0.23 H new ATOM 926 N VAL A 80 7.414 7.761 -2.584 1.00 0.21 N ATOM 927 CA VAL A 80 8.828 7.850 -2.297 1.00 0.22 C ATOM 928 C VAL A 80 9.537 8.702 -3.349 1.00 0.26 C ATOM 929 O VAL A 80 10.291 9.607 -3.011 1.00 0.31 O ATOM 930 CB VAL A 80 9.455 6.447 -2.219 1.00 0.19 C ATOM 931 CG1 VAL A 80 10.959 6.543 -2.053 1.00 0.19 C ATOM 932 CG2 VAL A 80 8.838 5.675 -1.066 1.00 0.20 C ATOM 0 H VAL A 80 7.080 6.810 -2.743 1.00 0.21 H new ATOM 0 HA VAL A 80 8.952 8.332 -1.327 1.00 0.22 H new ATOM 0 HB VAL A 80 9.252 5.916 -3.149 1.00 0.19 H new ATOM 0 HG11 VAL A 80 11.384 5.541 -2.000 1.00 0.19 H new ATOM 0 HG12 VAL A 80 11.386 7.073 -2.904 1.00 0.19 H new ATOM 0 HG13 VAL A 80 11.190 7.084 -1.135 1.00 0.19 H new ATOM 0 HG21 VAL A 80 9.284 4.682 -1.013 1.00 0.20 H new ATOM 0 HG22 VAL A 80 9.023 6.206 -0.132 1.00 0.20 H new ATOM 0 HG23 VAL A 80 7.763 5.582 -1.224 1.00 0.20 H new ATOM 942 N LYS A 81 9.290 8.420 -4.626 1.00 0.25 N ATOM 943 CA LYS A 81 9.909 9.183 -5.706 1.00 0.31 C ATOM 944 C LYS A 81 9.431 10.636 -5.694 1.00 0.40 C ATOM 945 O LYS A 81 10.025 11.499 -6.338 1.00 0.66 O ATOM 946 CB LYS A 81 9.584 8.551 -7.063 1.00 0.36 C ATOM 947 CG LYS A 81 10.265 7.213 -7.301 1.00 0.45 C ATOM 948 CD LYS A 81 9.730 6.535 -8.555 1.00 0.73 C ATOM 949 CE LYS A 81 10.082 5.055 -8.589 1.00 0.68 C ATOM 950 NZ LYS A 81 10.679 4.657 -9.895 1.00 1.55 N ATOM 0 H LYS A 81 8.669 7.673 -4.937 1.00 0.25 H new ATOM 0 HA LYS A 81 10.987 9.166 -5.549 1.00 0.31 H new ATOM 0 HB2 LYS A 81 8.505 8.417 -7.141 1.00 0.36 H new ATOM 0 HB3 LYS A 81 9.877 9.242 -7.854 1.00 0.36 H new ATOM 0 HG2 LYS A 81 11.341 7.362 -7.396 1.00 0.45 H new ATOM 0 HG3 LYS A 81 10.108 6.564 -6.439 1.00 0.45 H new ATOM 0 HD2 LYS A 81 8.647 6.653 -8.598 1.00 0.73 H new ATOM 0 HD3 LYS A 81 10.140 7.027 -9.437 1.00 0.73 H new ATOM 0 HE2 LYS A 81 10.783 4.830 -7.785 1.00 0.68 H new ATOM 0 HE3 LYS A 81 9.185 4.464 -8.404 1.00 0.68 H new ATOM 0 HZ1 LYS A 81 10.905 3.642 -9.878 1.00 1.55 H new ATOM 0 HZ2 LYS A 81 10.000 4.848 -10.660 1.00 1.55 H new ATOM 0 HZ3 LYS A 81 11.549 5.203 -10.060 1.00 1.55 H new ATOM 964 N HIS A 82 8.354 10.897 -4.956 1.00 0.32 N ATOM 965 CA HIS A 82 7.796 12.242 -4.857 1.00 0.37 C ATOM 966 C HIS A 82 8.496 13.036 -3.758 1.00 0.61 C ATOM 967 O HIS A 82 8.881 14.189 -3.955 1.00 1.20 O ATOM 968 CB HIS A 82 6.292 12.170 -4.570 1.00 0.54 C ATOM 969 CG HIS A 82 5.505 13.301 -5.159 1.00 0.67 C ATOM 970 ND1 HIS A 82 4.820 13.202 -6.351 1.00 1.21 N ATOM 971 CD2 HIS A 82 5.288 14.561 -4.709 1.00 1.16 C ATOM 972 CE1 HIS A 82 4.217 14.349 -6.611 1.00 1.10 C ATOM 973 NE2 HIS A 82 4.485 15.190 -5.629 1.00 1.00 N ATOM 0 H HIS A 82 7.850 10.193 -4.417 1.00 0.32 H new ATOM 0 HA HIS A 82 7.955 12.750 -5.808 1.00 0.37 H new ATOM 0 HB2 HIS A 82 5.903 11.229 -4.959 1.00 0.54 H new ATOM 0 HB3 HIS A 82 6.139 12.157 -3.491 1.00 0.54 H new ATOM 0 HD2 HIS A 82 5.675 14.991 -3.797 1.00 1.16 H new ATOM 0 HE1 HIS A 82 3.609 14.562 -7.478 1.00 1.10 H new ATOM 0 HE2 HIS A 82 4.150 16.151 -5.564 1.00 1.00 H new ATOM 981 N GLU A 83 8.638 12.411 -2.596 1.00 0.36 N ATOM 982 CA GLU A 83 9.272 13.047 -1.444 1.00 0.48 C ATOM 983 C GLU A 83 10.747 12.677 -1.344 1.00 0.45 C ATOM 984 O GLU A 83 11.492 13.281 -0.578 1.00 0.86 O ATOM 985 CB GLU A 83 8.545 12.639 -0.164 1.00 0.65 C ATOM 986 CG GLU A 83 7.073 12.319 -0.387 1.00 0.70 C ATOM 987 CD GLU A 83 6.178 12.811 0.735 1.00 0.99 C ATOM 988 OE1 GLU A 83 6.646 13.630 1.554 1.00 1.20 O ATOM 989 OE2 GLU A 83 5.008 12.378 0.793 1.00 1.34 O ATOM 0 H GLU A 83 8.321 11.457 -2.424 1.00 0.36 H new ATOM 0 HA GLU A 83 9.206 14.127 -1.575 1.00 0.48 H new ATOM 0 HB2 GLU A 83 9.039 11.767 0.265 1.00 0.65 H new ATOM 0 HB3 GLU A 83 8.629 13.444 0.566 1.00 0.65 H new ATOM 0 HG2 GLU A 83 6.748 12.768 -1.326 1.00 0.70 H new ATOM 0 HG3 GLU A 83 6.954 11.241 -0.492 1.00 0.70 H new ATOM 996 N TYR A 84 11.151 11.668 -2.102 1.00 0.32 N ATOM 997 CA TYR A 84 12.533 11.199 -2.090 1.00 0.35 C ATOM 998 C TYR A 84 13.057 10.991 -3.512 1.00 0.39 C ATOM 999 O TYR A 84 12.305 10.645 -4.422 1.00 0.45 O ATOM 1000 CB TYR A 84 12.644 9.907 -1.271 1.00 0.30 C ATOM 1001 CG TYR A 84 12.634 10.147 0.222 1.00 0.26 C ATOM 1002 CD1 TYR A 84 11.437 10.304 0.906 1.00 0.29 C ATOM 1003 CD2 TYR A 84 13.817 10.241 0.944 1.00 0.36 C ATOM 1004 CE1 TYR A 84 11.419 10.546 2.269 1.00 0.32 C ATOM 1005 CE2 TYR A 84 13.807 10.487 2.307 1.00 0.36 C ATOM 1006 CZ TYR A 84 12.606 10.639 2.963 1.00 0.29 C ATOM 1007 OH TYR A 84 12.589 10.886 4.317 1.00 0.36 O ATOM 0 H TYR A 84 10.539 11.155 -2.737 1.00 0.32 H new ATOM 0 HA TYR A 84 13.152 11.963 -1.620 1.00 0.35 H new ATOM 0 HB2 TYR A 84 11.817 9.246 -1.532 1.00 0.30 H new ATOM 0 HB3 TYR A 84 13.564 9.389 -1.543 1.00 0.30 H new ATOM 0 HD1 TYR A 84 10.504 10.236 0.366 1.00 0.29 H new ATOM 0 HD2 TYR A 84 14.761 10.120 0.434 1.00 0.36 H new ATOM 0 HE1 TYR A 84 10.478 10.661 2.787 1.00 0.32 H new ATOM 0 HE2 TYR A 84 14.736 10.559 2.852 1.00 0.36 H new ATOM 0 HH TYR A 84 13.508 10.921 4.655 1.00 0.36 H new ATOM 1017 N ALA A 85 14.356 11.213 -3.682 1.00 0.44 N ATOM 1018 CA ALA A 85 15.004 11.065 -4.981 1.00 0.51 C ATOM 1019 C ALA A 85 16.147 10.060 -4.916 1.00 0.64 C ATOM 1020 O ALA A 85 16.857 9.989 -3.916 1.00 0.68 O ATOM 1021 CB ALA A 85 15.531 12.412 -5.457 1.00 0.52 C ATOM 0 H ALA A 85 14.985 11.498 -2.931 1.00 0.44 H new ATOM 0 HA ALA A 85 14.261 10.694 -5.687 1.00 0.51 H new ATOM 0 HB1 ALA A 85 16.013 12.292 -6.427 1.00 0.52 H new ATOM 0 HB2 ALA A 85 14.703 13.115 -5.548 1.00 0.52 H new ATOM 0 HB3 ALA A 85 16.255 12.795 -4.737 1.00 0.52 H new ATOM 1027 N LYS A 86 16.344 9.306 -5.997 1.00 0.80 N ATOM 1028 CA LYS A 86 17.432 8.334 -6.057 1.00 1.00 C ATOM 1029 C LYS A 86 18.647 8.969 -6.703 1.00 1.41 C ATOM 1030 O LYS A 86 18.588 9.399 -7.855 1.00 1.94 O ATOM 1031 CB LYS A 86 17.037 7.086 -6.848 1.00 1.31 C ATOM 1032 CG LYS A 86 17.953 5.898 -6.598 1.00 1.31 C ATOM 1033 CD LYS A 86 17.494 4.664 -7.358 1.00 1.52 C ATOM 1034 CE LYS A 86 17.556 4.876 -8.863 1.00 2.11 C ATOM 1035 NZ LYS A 86 16.289 5.447 -9.397 1.00 3.09 N ATOM 0 H LYS A 86 15.768 9.350 -6.838 1.00 0.80 H new ATOM 0 HA LYS A 86 17.660 8.030 -5.036 1.00 1.00 H new ATOM 0 HB2 LYS A 86 16.015 6.809 -6.589 1.00 1.31 H new ATOM 0 HB3 LYS A 86 17.043 7.322 -7.912 1.00 1.31 H new ATOM 0 HG2 LYS A 86 18.969 6.153 -6.898 1.00 1.31 H new ATOM 0 HG3 LYS A 86 17.981 5.678 -5.531 1.00 1.31 H new ATOM 0 HD2 LYS A 86 18.119 3.814 -7.084 1.00 1.52 H new ATOM 0 HD3 LYS A 86 16.473 4.416 -7.067 1.00 1.52 H new ATOM 0 HE2 LYS A 86 18.384 5.544 -9.102 1.00 2.11 H new ATOM 0 HE3 LYS A 86 17.761 3.925 -9.355 1.00 2.11 H new ATOM 0 HZ1 LYS A 86 15.864 4.779 -10.071 1.00 3.09 H new ATOM 0 HZ2 LYS A 86 15.627 5.616 -8.613 1.00 3.09 H new ATOM 0 HZ3 LYS A 86 16.490 6.346 -9.880 1.00 3.09 H new ATOM 1049 N GLY A 87 19.747 9.030 -5.968 1.00 1.29 N ATOM 1050 CA GLY A 87 20.944 9.623 -6.516 1.00 1.77 C ATOM 1051 C GLY A 87 21.441 8.867 -7.728 1.00 2.25 C ATOM 1052 O GLY A 87 20.710 8.053 -8.293 1.00 2.39 O ATOM 0 H GLY A 87 19.831 8.683 -5.012 1.00 1.29 H new ATOM 0 HA2 GLY A 87 20.744 10.659 -6.791 1.00 1.77 H new ATOM 0 HA3 GLY A 87 21.723 9.640 -5.754 1.00 1.77 H new ATOM 1056 N ASP A 88 22.670 9.137 -8.149 1.00 2.65 N ATOM 1057 CA ASP A 88 23.224 8.470 -9.319 1.00 3.15 C ATOM 1058 C ASP A 88 23.846 7.118 -8.973 1.00 2.99 C ATOM 1059 O ASP A 88 24.808 6.698 -9.614 1.00 3.40 O ATOM 1060 CB ASP A 88 24.268 9.364 -9.999 1.00 3.64 C ATOM 1061 CG ASP A 88 25.437 9.695 -9.093 1.00 3.89 C ATOM 1062 OD1 ASP A 88 25.277 10.564 -8.211 1.00 4.30 O ATOM 1063 OD2 ASP A 88 26.514 9.087 -9.269 1.00 4.11 O ATOM 0 H ASP A 88 23.297 9.807 -7.703 1.00 2.65 H new ATOM 0 HA ASP A 88 22.397 8.287 -10.005 1.00 3.15 H new ATOM 0 HB2 ASP A 88 24.638 8.866 -10.895 1.00 3.64 H new ATOM 0 HB3 ASP A 88 23.792 10.289 -10.323 1.00 3.64 H new ATOM 1068 N ASP A 89 23.293 6.420 -7.978 1.00 2.50 N ATOM 1069 CA ASP A 89 23.813 5.112 -7.608 1.00 2.33 C ATOM 1070 C ASP A 89 22.680 4.099 -7.484 1.00 1.98 C ATOM 1071 O ASP A 89 22.330 3.417 -8.447 1.00 1.80 O ATOM 1072 CB ASP A 89 24.622 5.203 -6.309 1.00 2.17 C ATOM 1073 CG ASP A 89 25.673 6.293 -6.360 1.00 2.86 C ATOM 1074 OD1 ASP A 89 26.763 6.042 -6.915 1.00 3.51 O ATOM 1075 OD2 ASP A 89 25.404 7.401 -5.848 1.00 3.11 O ATOM 0 H ASP A 89 22.497 6.737 -7.424 1.00 2.50 H new ATOM 0 HA ASP A 89 24.483 4.769 -8.397 1.00 2.33 H new ATOM 0 HB2 ASP A 89 23.946 5.392 -5.475 1.00 2.17 H new ATOM 0 HB3 ASP A 89 25.105 4.245 -6.117 1.00 2.17 H new ATOM 1080 N ASP A 90 22.109 4.028 -6.302 1.00 2.01 N ATOM 1081 CA ASP A 90 21.003 3.133 -6.019 1.00 1.83 C ATOM 1082 C ASP A 90 20.445 3.453 -4.647 1.00 1.46 C ATOM 1083 O ASP A 90 19.884 2.597 -3.967 1.00 1.56 O ATOM 1084 CB ASP A 90 21.452 1.677 -6.093 1.00 2.05 C ATOM 1085 CG ASP A 90 20.725 0.902 -7.174 1.00 2.47 C ATOM 1086 OD1 ASP A 90 21.152 0.973 -8.346 1.00 2.98 O ATOM 1087 OD2 ASP A 90 19.728 0.224 -6.849 1.00 2.68 O ATOM 0 H ASP A 90 22.399 4.592 -5.503 1.00 2.01 H new ATOM 0 HA ASP A 90 20.224 3.276 -6.768 1.00 1.83 H new ATOM 0 HB2 ASP A 90 22.525 1.640 -6.282 1.00 2.05 H new ATOM 0 HB3 ASP A 90 21.281 1.198 -5.129 1.00 2.05 H new ATOM 1092 N LYS A 91 20.613 4.705 -4.258 1.00 1.26 N ATOM 1093 CA LYS A 91 20.136 5.186 -2.974 1.00 0.94 C ATOM 1094 C LYS A 91 19.239 6.394 -3.160 1.00 0.97 C ATOM 1095 O LYS A 91 19.303 7.070 -4.185 1.00 1.41 O ATOM 1096 CB LYS A 91 21.316 5.558 -2.100 1.00 1.05 C ATOM 1097 CG LYS A 91 21.740 4.460 -1.154 1.00 0.97 C ATOM 1098 CD LYS A 91 22.826 4.932 -0.199 1.00 1.26 C ATOM 1099 CE LYS A 91 23.953 3.917 -0.092 1.00 1.48 C ATOM 1100 NZ LYS A 91 23.753 2.986 1.051 1.00 2.02 N ATOM 0 H LYS A 91 21.082 5.414 -4.821 1.00 1.26 H new ATOM 0 HA LYS A 91 19.561 4.394 -2.495 1.00 0.94 H new ATOM 0 HB2 LYS A 91 22.160 5.823 -2.737 1.00 1.05 H new ATOM 0 HB3 LYS A 91 21.063 6.446 -1.521 1.00 1.05 H new ATOM 0 HG2 LYS A 91 20.877 4.117 -0.583 1.00 0.97 H new ATOM 0 HG3 LYS A 91 22.104 3.606 -1.726 1.00 0.97 H new ATOM 0 HD2 LYS A 91 23.225 5.886 -0.543 1.00 1.26 H new ATOM 0 HD3 LYS A 91 22.395 5.104 0.787 1.00 1.26 H new ATOM 0 HE2 LYS A 91 24.017 3.346 -1.018 1.00 1.48 H new ATOM 0 HE3 LYS A 91 24.902 4.439 0.027 1.00 1.48 H new ATOM 0 HZ1 LYS A 91 24.542 2.310 1.090 1.00 2.02 H new ATOM 0 HZ2 LYS A 91 23.717 3.528 1.938 1.00 2.02 H new ATOM 0 HZ3 LYS A 91 22.860 2.469 0.925 1.00 2.02 H new ATOM 1114 N TRP A 92 18.395 6.656 -2.174 1.00 0.52 N ATOM 1115 CA TRP A 92 17.475 7.782 -2.256 1.00 0.45 C ATOM 1116 C TRP A 92 17.687 8.792 -1.129 1.00 0.43 C ATOM 1117 O TRP A 92 18.285 8.484 -0.099 1.00 0.52 O ATOM 1118 CB TRP A 92 16.026 7.294 -2.239 1.00 0.42 C ATOM 1119 CG TRP A 92 15.726 6.274 -3.294 1.00 0.49 C ATOM 1120 CD1 TRP A 92 16.186 4.991 -3.343 1.00 0.60 C ATOM 1121 CD2 TRP A 92 14.902 6.449 -4.450 1.00 0.53 C ATOM 1122 NE1 TRP A 92 15.702 4.357 -4.461 1.00 0.72 N ATOM 1123 CE2 TRP A 92 14.910 5.231 -5.158 1.00 0.68 C ATOM 1124 CE3 TRP A 92 14.158 7.517 -4.960 1.00 0.52 C ATOM 1125 CZ2 TRP A 92 14.205 5.054 -6.345 1.00 0.79 C ATOM 1126 CZ3 TRP A 92 13.459 7.340 -6.137 1.00 0.62 C ATOM 1127 CH2 TRP A 92 13.486 6.116 -6.819 1.00 0.75 C ATOM 0 H TRP A 92 18.327 6.111 -1.315 1.00 0.52 H new ATOM 0 HA TRP A 92 17.683 8.287 -3.199 1.00 0.45 H new ATOM 0 HB2 TRP A 92 15.806 6.868 -1.260 1.00 0.42 H new ATOM 0 HB3 TRP A 92 15.362 8.148 -2.371 1.00 0.42 H new ATOM 0 HD1 TRP A 92 16.837 4.539 -2.609 1.00 0.60 H new ATOM 0 HE1 TRP A 92 15.900 3.393 -4.729 1.00 0.72 H new ATOM 0 HE3 TRP A 92 14.131 8.464 -4.442 1.00 0.52 H new ATOM 0 HZ2 TRP A 92 14.225 4.112 -6.873 1.00 0.79 H new ATOM 0 HZ3 TRP A 92 12.881 8.159 -6.539 1.00 0.62 H new ATOM 0 HH2 TRP A 92 12.928 6.009 -7.737 1.00 0.75 H new ATOM 1138 N HIS A 93 17.167 9.999 -1.347 1.00 0.40 N ATOM 1139 CA HIS A 93 17.250 11.090 -0.379 1.00 0.48 C ATOM 1140 C HIS A 93 15.997 11.952 -0.500 1.00 0.48 C ATOM 1141 O HIS A 93 15.498 12.166 -1.604 1.00 0.46 O ATOM 1142 CB HIS A 93 18.507 11.932 -0.615 1.00 0.62 C ATOM 1143 CG HIS A 93 18.663 12.404 -2.028 1.00 0.75 C ATOM 1144 ND1 HIS A 93 18.669 13.736 -2.380 1.00 1.11 N ATOM 1145 CD2 HIS A 93 18.832 11.713 -3.181 1.00 0.83 C ATOM 1146 CE1 HIS A 93 18.833 13.848 -3.685 1.00 1.15 C ATOM 1147 NE2 HIS A 93 18.935 12.635 -4.195 1.00 0.95 N ATOM 0 H HIS A 93 16.674 10.248 -2.205 1.00 0.40 H new ATOM 0 HA HIS A 93 17.314 10.677 0.627 1.00 0.48 H new ATOM 0 HB2 HIS A 93 18.482 12.798 0.047 1.00 0.62 H new ATOM 0 HB3 HIS A 93 19.383 11.345 -0.339 1.00 0.62 H new ATOM 0 HD2 HIS A 93 18.877 10.639 -3.284 1.00 0.83 H new ATOM 0 HE1 HIS A 93 18.876 14.773 -4.240 1.00 1.15 H new ATOM 0 HE2 HIS A 93 19.069 12.417 -5.182 1.00 0.95 H new ATOM 1155 N LYS A 94 15.453 12.411 0.624 1.00 0.49 N ATOM 1156 CA LYS A 94 14.223 13.196 0.580 1.00 0.48 C ATOM 1157 C LYS A 94 14.339 14.433 -0.287 1.00 0.49 C ATOM 1158 O LYS A 94 15.164 15.316 -0.048 1.00 0.51 O ATOM 1159 CB LYS A 94 13.734 13.603 1.966 1.00 0.58 C ATOM 1160 CG LYS A 94 12.233 13.856 1.980 1.00 0.57 C ATOM 1161 CD LYS A 94 11.749 14.367 3.327 1.00 0.75 C ATOM 1162 CE LYS A 94 10.235 14.516 3.354 1.00 0.86 C ATOM 1163 NZ LYS A 94 9.822 15.925 3.594 1.00 0.93 N ATOM 0 H LYS A 94 15.834 12.258 1.558 1.00 0.49 H new ATOM 0 HA LYS A 94 13.489 12.527 0.130 1.00 0.48 H new ATOM 0 HB2 LYS A 94 13.978 12.819 2.683 1.00 0.58 H new ATOM 0 HB3 LYS A 94 14.258 14.503 2.287 1.00 0.58 H new ATOM 0 HG2 LYS A 94 11.981 14.582 1.206 1.00 0.57 H new ATOM 0 HG3 LYS A 94 11.708 12.933 1.734 1.00 0.57 H new ATOM 0 HD2 LYS A 94 12.062 13.679 4.112 1.00 0.75 H new ATOM 0 HD3 LYS A 94 12.214 15.329 3.541 1.00 0.75 H new ATOM 0 HE2 LYS A 94 9.819 14.172 2.407 1.00 0.86 H new ATOM 0 HE3 LYS A 94 9.821 13.878 4.135 1.00 0.86 H new ATOM 0 HZ1 LYS A 94 8.784 15.985 3.605 1.00 0.93 H new ATOM 0 HZ2 LYS A 94 10.198 16.246 4.509 1.00 0.93 H new ATOM 0 HZ3 LYS A 94 10.196 16.530 2.835 1.00 0.93 H new ATOM 1177 N LYS A 95 13.464 14.492 -1.278 1.00 0.52 N ATOM 1178 CA LYS A 95 13.396 15.609 -2.186 1.00 0.58 C ATOM 1179 C LYS A 95 12.615 16.750 -1.533 1.00 0.68 C ATOM 1180 O LYS A 95 13.199 17.689 -0.990 1.00 0.93 O ATOM 1181 CB LYS A 95 12.728 15.174 -3.485 1.00 0.56 C ATOM 1182 CG LYS A 95 13.696 14.587 -4.498 1.00 0.56 C ATOM 1183 CD LYS A 95 14.303 15.665 -5.384 1.00 0.65 C ATOM 1184 CE LYS A 95 13.545 15.800 -6.696 1.00 0.96 C ATOM 1185 NZ LYS A 95 14.173 16.799 -7.607 1.00 1.87 N ATOM 0 H LYS A 95 12.781 13.759 -1.470 1.00 0.52 H new ATOM 0 HA LYS A 95 14.402 15.960 -2.415 1.00 0.58 H new ATOM 0 HB2 LYS A 95 11.959 14.435 -3.259 1.00 0.56 H new ATOM 0 HB3 LYS A 95 12.225 16.032 -3.930 1.00 0.56 H new ATOM 0 HG2 LYS A 95 14.491 14.054 -3.976 1.00 0.56 H new ATOM 0 HG3 LYS A 95 13.176 13.856 -5.118 1.00 0.56 H new ATOM 0 HD2 LYS A 95 14.293 16.619 -4.857 1.00 0.65 H new ATOM 0 HD3 LYS A 95 15.346 15.425 -5.588 1.00 0.65 H new ATOM 0 HE2 LYS A 95 13.506 14.831 -7.193 1.00 0.96 H new ATOM 0 HE3 LYS A 95 12.516 16.094 -6.491 1.00 0.96 H new ATOM 0 HZ1 LYS A 95 13.624 16.858 -8.488 1.00 1.87 H new ATOM 0 HZ2 LYS A 95 14.187 17.730 -7.144 1.00 1.87 H new ATOM 0 HZ3 LYS A 95 15.147 16.506 -7.825 1.00 1.87 H new ATOM 1199 N SER A 96 11.289 16.652 -1.589 1.00 0.74 N ATOM 1200 CA SER A 96 10.412 17.664 -1.001 1.00 0.87 C ATOM 1201 C SER A 96 10.712 17.854 0.483 1.00 0.86 C ATOM 1202 O SER A 96 10.311 18.899 1.037 1.00 1.19 O ATOM 1203 CB SER A 96 8.946 17.270 -1.183 1.00 1.27 C ATOM 1204 OG SER A 96 8.129 18.414 -1.368 1.00 1.84 O ATOM 1205 OXT SER A 96 11.343 16.954 1.079 1.00 1.65 O ATOM 0 H SER A 96 10.796 15.880 -2.037 1.00 0.74 H new ATOM 0 HA SER A 96 10.598 18.606 -1.517 1.00 0.87 H new ATOM 0 HB2 SER A 96 8.849 16.607 -2.043 1.00 1.27 H new ATOM 0 HB3 SER A 96 8.605 16.713 -0.310 1.00 1.27 H new ATOM 0 HG SER A 96 7.197 18.135 -1.484 1.00 1.84 H new TER 1211 SER A 96