USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 437 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 29 THR OG1 : rot -86:sc= 0.858 USER MOD Set 1.2: A 31 SER OG : rot -66:sc= 0.933 USER MOD Set 2.1: A 17 SER OG : rot 120:sc= 0.278 USER MOD Set 2.2: A 40 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 8 GLN : amide:sc= 0.946 K(o=-1.3,f=-14!) USER MOD Set 3.2: A 27 LYS NZ :NH3+ -109:sc= -2.21! (180deg=-4.01!) USER MOD Set 4.1: A 3 GLN : amide:sc= -1! X(o=-0.5!,f=-0.16) USER MOD Set 4.2: A 56 THR OG1 : rot 26:sc= 0.508 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 126:sc= 0.822 USER MOD Single : A 12 ASN : amide:sc= -0.0634 K(o=-0.063,f=-0.98) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 18:sc= 0.858 USER MOD Single : A 21 THR OG1 : rot 140:sc= 0.941 USER MOD Single : A 22 ASN : amide:sc= -0.594 K(o=-0.59,f=-3.6!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot -32:sc= 0.0115 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.115 USER MOD Single : A 37 TYR OH : rot 180:sc= 0.621 USER MOD Single : A 43 ASN : amide:sc= -0.0275 K(o=-0.028,f=-1.3!) USER MOD Single : A 45 ASN : amide:sc= -1.98 X(o=-2,f=-2.2) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.215 USER MOD Single : A 59 THR OG1 : rot 40:sc= 0.0989 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 14.723 -3.056 -2.089 1.00 4.91 N ATOM 2 CA PRO A 1 13.251 -2.973 -2.139 1.00 4.78 C ATOM 3 C PRO A 1 12.624 -4.051 -1.260 1.00 3.86 C ATOM 4 O PRO A 1 11.636 -4.683 -1.644 1.00 4.22 O ATOM 5 CB PRO A 1 12.822 -3.160 -3.587 1.00 5.77 C ATOM 6 CG PRO A 1 14.064 -3.624 -4.280 1.00 6.32 C ATOM 7 CD PRO A 1 15.083 -3.944 -3.201 1.00 5.89 C ATOM 0 H2 PRO A 1 15.043 -3.431 -1.196 1.00 4.91 H new ATOM 0 H3 PRO A 1 15.150 -2.136 -2.196 1.00 4.91 H new ATOM 0 HA PRO A 1 12.918 -2.005 -1.766 1.00 4.78 H new ATOM 0 HB2 PRO A 1 12.020 -3.893 -3.673 1.00 5.77 H new ATOM 0 HB3 PRO A 1 12.451 -2.229 -4.016 1.00 5.77 H new ATOM 0 HG2 PRO A 1 13.859 -4.504 -4.890 1.00 6.32 H new ATOM 0 HG3 PRO A 1 14.442 -2.852 -4.951 1.00 6.32 H new ATOM 0 HD2 PRO A 1 15.034 -4.992 -2.905 1.00 5.89 H new ATOM 0 HD3 PRO A 1 16.100 -3.758 -3.546 1.00 5.89 H new ATOM 17 N ALA A 2 13.199 -4.240 -0.075 1.00 3.11 N ATOM 18 CA ALA A 2 12.807 -5.321 0.819 1.00 2.57 C ATOM 19 C ALA A 2 13.606 -5.252 2.115 1.00 1.86 C ATOM 20 O ALA A 2 14.122 -6.261 2.591 1.00 1.98 O ATOM 21 CB ALA A 2 13.013 -6.672 0.154 1.00 3.02 C ATOM 0 H ALA A 2 13.947 -3.650 0.290 1.00 3.11 H new ATOM 0 HA ALA A 2 11.748 -5.205 1.048 1.00 2.57 H new ATOM 0 HB1 ALA A 2 12.714 -7.465 0.840 1.00 3.02 H new ATOM 0 HB2 ALA A 2 12.408 -6.728 -0.751 1.00 3.02 H new ATOM 0 HB3 ALA A 2 14.065 -6.794 -0.104 1.00 3.02 H new ATOM 27 N GLN A 3 13.734 -4.044 2.657 1.00 1.51 N ATOM 28 CA GLN A 3 14.417 -3.831 3.921 1.00 1.49 C ATOM 29 C GLN A 3 13.740 -4.626 5.028 1.00 1.40 C ATOM 30 O GLN A 3 14.388 -5.200 5.904 1.00 1.83 O ATOM 31 CB GLN A 3 14.410 -2.334 4.244 1.00 1.80 C ATOM 32 CG GLN A 3 13.103 -1.801 4.820 1.00 2.02 C ATOM 33 CD GLN A 3 13.170 -0.329 5.181 1.00 2.86 C ATOM 34 OE1 GLN A 3 12.159 0.375 5.147 1.00 3.29 O ATOM 35 NE2 GLN A 3 14.354 0.149 5.533 1.00 3.66 N ATOM 0 H GLN A 3 13.368 -3.192 2.232 1.00 1.51 H new ATOM 0 HA GLN A 3 15.448 -4.177 3.845 1.00 1.49 H new ATOM 0 HB2 GLN A 3 15.212 -2.128 4.953 1.00 1.80 H new ATOM 0 HB3 GLN A 3 14.640 -1.781 3.333 1.00 1.80 H new ATOM 0 HG2 GLN A 3 12.303 -1.956 4.095 1.00 2.02 H new ATOM 0 HG3 GLN A 3 12.843 -2.376 5.709 1.00 2.02 H new ATOM 0 HE21 GLN A 3 15.168 -0.466 5.549 1.00 3.66 H new ATOM 0 HE22 GLN A 3 14.452 1.132 5.788 1.00 3.66 H new ATOM 44 N ASP A 4 12.430 -4.653 4.952 1.00 1.13 N ATOM 45 CA ASP A 4 11.597 -5.371 5.899 1.00 1.09 C ATOM 46 C ASP A 4 10.267 -5.717 5.254 1.00 0.93 C ATOM 47 O ASP A 4 9.986 -5.282 4.135 1.00 1.22 O ATOM 48 CB ASP A 4 11.392 -4.514 7.153 1.00 1.25 C ATOM 49 CG ASP A 4 10.404 -5.089 8.148 1.00 1.14 C ATOM 50 OD1 ASP A 4 10.707 -6.126 8.763 1.00 1.28 O ATOM 51 OD2 ASP A 4 9.306 -4.515 8.295 1.00 1.31 O ATOM 0 H ASP A 4 11.903 -4.172 4.223 1.00 1.13 H new ATOM 0 HA ASP A 4 12.087 -6.300 6.190 1.00 1.09 H new ATOM 0 HB2 ASP A 4 12.353 -4.381 7.649 1.00 1.25 H new ATOM 0 HB3 ASP A 4 11.050 -3.524 6.850 1.00 1.25 H new ATOM 56 N TYR A 5 9.451 -6.479 5.960 1.00 0.75 N ATOM 57 CA TYR A 5 8.136 -6.864 5.464 1.00 0.60 C ATOM 58 C TYR A 5 7.224 -5.654 5.318 1.00 0.61 C ATOM 59 O TYR A 5 6.200 -5.727 4.653 1.00 0.64 O ATOM 60 CB TYR A 5 7.483 -7.904 6.367 1.00 0.61 C ATOM 61 CG TYR A 5 7.917 -9.321 6.075 1.00 0.74 C ATOM 62 CD1 TYR A 5 9.187 -9.767 6.414 1.00 1.09 C ATOM 63 CD2 TYR A 5 7.050 -10.213 5.455 1.00 0.81 C ATOM 64 CE1 TYR A 5 9.582 -11.063 6.140 1.00 1.36 C ATOM 65 CE2 TYR A 5 7.438 -11.509 5.180 1.00 1.04 C ATOM 66 CZ TYR A 5 8.705 -11.929 5.524 1.00 1.27 C ATOM 67 OH TYR A 5 9.096 -13.221 5.249 1.00 1.58 O ATOM 0 H TYR A 5 9.675 -6.847 6.885 1.00 0.75 H new ATOM 0 HA TYR A 5 8.283 -7.307 4.479 1.00 0.60 H new ATOM 0 HB2 TYR A 5 7.717 -7.669 7.405 1.00 0.61 H new ATOM 0 HB3 TYR A 5 6.400 -7.836 6.261 1.00 0.61 H new ATOM 0 HD1 TYR A 5 9.876 -9.092 6.899 1.00 1.09 H new ATOM 0 HD2 TYR A 5 6.057 -9.887 5.184 1.00 0.81 H new ATOM 0 HE1 TYR A 5 10.574 -11.395 6.408 1.00 1.36 H new ATOM 0 HE2 TYR A 5 6.752 -12.190 4.698 1.00 1.04 H new ATOM 0 HH TYR A 5 8.360 -13.700 4.814 1.00 1.58 H new ATOM 77 N ARG A 6 7.605 -4.540 5.928 1.00 0.70 N ATOM 78 CA ARG A 6 6.883 -3.281 5.755 1.00 0.76 C ATOM 79 C ARG A 6 7.001 -2.780 4.311 1.00 0.74 C ATOM 80 O ARG A 6 6.267 -1.889 3.889 1.00 0.87 O ATOM 81 CB ARG A 6 7.425 -2.240 6.724 1.00 0.92 C ATOM 82 CG ARG A 6 8.874 -1.906 6.467 1.00 0.99 C ATOM 83 CD ARG A 6 9.456 -1.055 7.577 1.00 1.23 C ATOM 84 NE ARG A 6 9.471 -1.779 8.848 1.00 1.97 N ATOM 85 CZ ARG A 6 9.824 -1.240 10.010 1.00 2.35 C ATOM 86 NH1 ARG A 6 10.264 0.011 10.058 1.00 2.13 N ATOM 87 NH2 ARG A 6 9.768 -1.964 11.119 1.00 3.18 N ATOM 0 H ARG A 6 8.412 -4.480 6.549 1.00 0.70 H new ATOM 0 HA ARG A 6 5.828 -3.451 5.968 1.00 0.76 H new ATOM 0 HB2 ARG A 6 6.828 -1.332 6.647 1.00 0.92 H new ATOM 0 HB3 ARG A 6 7.316 -2.608 7.744 1.00 0.92 H new ATOM 0 HG2 ARG A 6 9.449 -2.827 6.374 1.00 0.99 H new ATOM 0 HG3 ARG A 6 8.963 -1.378 5.518 1.00 0.99 H new ATOM 0 HD2 ARG A 6 10.471 -0.755 7.315 1.00 1.23 H new ATOM 0 HD3 ARG A 6 8.871 -0.141 7.683 1.00 1.23 H new ATOM 0 HE ARG A 6 9.193 -2.760 8.842 1.00 1.97 H new ATOM 0 HH11 ARG A 6 10.332 0.561 9.202 1.00 2.13 H new ATOM 0 HH12 ARG A 6 10.534 0.423 10.951 1.00 2.13 H new ATOM 0 HH21 ARG A 6 9.454 -2.934 11.080 1.00 3.18 H new ATOM 0 HH22 ARG A 6 10.039 -1.551 12.012 1.00 3.18 H new ATOM 101 N CYS A 7 7.936 -3.362 3.570 1.00 0.64 N ATOM 102 CA CYS A 7 8.111 -3.064 2.154 1.00 0.62 C ATOM 103 C CYS A 7 7.449 -4.177 1.330 1.00 0.69 C ATOM 104 O CYS A 7 7.489 -4.191 0.099 1.00 0.92 O ATOM 105 CB CYS A 7 9.612 -2.963 1.846 1.00 0.64 C ATOM 106 SG CYS A 7 10.065 -2.047 0.330 1.00 0.61 S ATOM 0 H CYS A 7 8.593 -4.053 3.933 1.00 0.64 H new ATOM 0 HA CYS A 7 7.642 -2.114 1.897 1.00 0.62 H new ATOM 0 HB2 CYS A 7 10.104 -2.487 2.694 1.00 0.64 H new ATOM 0 HB3 CYS A 7 10.015 -3.973 1.769 1.00 0.64 H new ATOM 111 N GLN A 8 6.829 -5.121 2.043 1.00 0.76 N ATOM 112 CA GLN A 8 6.128 -6.235 1.418 1.00 0.92 C ATOM 113 C GLN A 8 4.665 -6.229 1.846 1.00 0.97 C ATOM 114 O GLN A 8 3.853 -5.467 1.321 1.00 1.43 O ATOM 115 CB GLN A 8 6.732 -7.583 1.813 1.00 1.02 C ATOM 116 CG GLN A 8 8.235 -7.594 2.001 1.00 0.84 C ATOM 117 CD GLN A 8 9.003 -7.557 0.693 1.00 1.17 C ATOM 118 OE1 GLN A 8 8.547 -6.996 -0.301 1.00 1.77 O ATOM 119 NE2 GLN A 8 10.174 -8.169 0.689 1.00 1.57 N ATOM 0 H GLN A 8 6.801 -5.131 3.063 1.00 0.76 H new ATOM 0 HA GLN A 8 6.221 -6.109 0.339 1.00 0.92 H new ATOM 0 HB2 GLN A 8 6.265 -7.913 2.741 1.00 1.02 H new ATOM 0 HB3 GLN A 8 6.474 -8.315 1.048 1.00 1.02 H new ATOM 0 HG2 GLN A 8 8.525 -6.737 2.609 1.00 0.84 H new ATOM 0 HG3 GLN A 8 8.518 -8.488 2.556 1.00 0.84 H new ATOM 0 HE21 GLN A 8 10.515 -8.622 1.537 1.00 1.57 H new ATOM 0 HE22 GLN A 8 10.737 -8.188 -0.162 1.00 1.57 H new ATOM 128 N LEU A 9 4.375 -7.073 2.844 1.00 0.85 N ATOM 129 CA LEU A 9 3.028 -7.259 3.390 1.00 0.98 C ATOM 130 C LEU A 9 1.989 -7.514 2.297 1.00 1.06 C ATOM 131 O LEU A 9 2.330 -7.881 1.169 1.00 1.30 O ATOM 132 CB LEU A 9 2.624 -6.066 4.260 1.00 1.22 C ATOM 133 CG LEU A 9 3.379 -5.962 5.588 1.00 1.55 C ATOM 134 CD1 LEU A 9 2.875 -4.787 6.412 1.00 1.99 C ATOM 135 CD2 LEU A 9 3.252 -7.259 6.373 1.00 1.79 C ATOM 0 H LEU A 9 5.080 -7.653 3.300 1.00 0.85 H new ATOM 0 HA LEU A 9 3.057 -8.151 4.016 1.00 0.98 H new ATOM 0 HB2 LEU A 9 2.784 -5.149 3.693 1.00 1.22 H new ATOM 0 HB3 LEU A 9 1.556 -6.130 4.468 1.00 1.22 H new ATOM 0 HG LEU A 9 4.432 -5.790 5.367 1.00 1.55 H new ATOM 0 HD11 LEU A 9 3.428 -4.736 7.350 1.00 1.99 H new ATOM 0 HD12 LEU A 9 3.021 -3.862 5.854 1.00 1.99 H new ATOM 0 HD13 LEU A 9 1.814 -4.919 6.623 1.00 1.99 H new ATOM 0 HD21 LEU A 9 3.794 -7.169 7.314 1.00 1.79 H new ATOM 0 HD22 LEU A 9 2.200 -7.459 6.578 1.00 1.79 H new ATOM 0 HD23 LEU A 9 3.671 -8.079 5.790 1.00 1.79 H new ATOM 147 N SER A 10 0.724 -7.361 2.647 1.00 1.32 N ATOM 148 CA SER A 10 -0.354 -7.584 1.709 1.00 1.64 C ATOM 149 C SER A 10 -0.876 -6.258 1.163 1.00 1.14 C ATOM 150 O SER A 10 -0.672 -5.201 1.756 1.00 1.14 O ATOM 151 CB SER A 10 -1.472 -8.363 2.395 1.00 2.35 C ATOM 152 OG SER A 10 -1.921 -7.697 3.563 1.00 2.44 O ATOM 0 H SER A 10 0.421 -7.082 3.580 1.00 1.32 H new ATOM 0 HA SER A 10 0.021 -8.167 0.867 1.00 1.64 H new ATOM 0 HB2 SER A 10 -2.305 -8.492 1.704 1.00 2.35 H new ATOM 0 HB3 SER A 10 -1.117 -9.360 2.656 1.00 2.35 H new ATOM 0 HG SER A 10 -2.891 -7.569 3.514 1.00 2.44 H new ATOM 158 N ARG A 11 -1.519 -6.326 0.014 1.00 0.86 N ATOM 159 CA ARG A 11 -2.165 -5.171 -0.589 1.00 0.60 C ATOM 160 C ARG A 11 -3.669 -5.373 -0.599 1.00 1.01 C ATOM 161 O ARG A 11 -4.444 -4.421 -0.642 1.00 1.95 O ATOM 162 CB ARG A 11 -1.677 -4.970 -2.012 1.00 0.47 C ATOM 163 CG ARG A 11 -1.190 -6.235 -2.659 1.00 0.68 C ATOM 164 CD ARG A 11 -0.475 -5.987 -3.966 1.00 0.82 C ATOM 165 NE ARG A 11 -0.077 -7.265 -4.575 1.00 1.15 N ATOM 166 CZ ARG A 11 0.255 -7.452 -5.853 1.00 1.22 C ATOM 167 NH1 ARG A 11 0.227 -6.453 -6.719 1.00 1.36 N ATOM 168 NH2 ARG A 11 0.597 -8.666 -6.266 1.00 1.59 N ATOM 0 H ARG A 11 -1.610 -7.184 -0.531 1.00 0.86 H new ATOM 0 HA ARG A 11 -1.915 -4.288 -0.001 1.00 0.60 H new ATOM 0 HB2 ARG A 11 -2.487 -4.553 -2.611 1.00 0.47 H new ATOM 0 HB3 ARG A 11 -0.870 -4.237 -2.012 1.00 0.47 H new ATOM 0 HG2 ARG A 11 -0.517 -6.752 -1.975 1.00 0.68 H new ATOM 0 HG3 ARG A 11 -2.038 -6.898 -2.834 1.00 0.68 H new ATOM 0 HD2 ARG A 11 -1.125 -5.438 -4.647 1.00 0.82 H new ATOM 0 HD3 ARG A 11 0.405 -5.367 -3.796 1.00 0.82 H new ATOM 0 HE ARG A 11 -0.053 -8.082 -3.965 1.00 1.15 H new ATOM 0 HH11 ARG A 11 -0.052 -5.521 -6.413 1.00 1.36 H new ATOM 0 HH12 ARG A 11 0.484 -6.615 -7.693 1.00 1.36 H new ATOM 0 HH21 ARG A 11 0.604 -9.445 -5.608 1.00 1.59 H new ATOM 0 HH22 ARG A 11 0.853 -8.820 -7.241 1.00 1.59 H new ATOM 182 N ASN A 12 -4.045 -6.646 -0.562 1.00 1.11 N ATOM 183 CA ASN A 12 -5.431 -7.087 -0.651 1.00 1.54 C ATOM 184 C ASN A 12 -5.972 -6.762 -2.037 1.00 2.46 C ATOM 185 O ASN A 12 -5.822 -7.564 -2.963 1.00 3.24 O ATOM 186 CB ASN A 12 -6.277 -6.469 0.470 1.00 1.47 C ATOM 187 CG ASN A 12 -7.741 -6.860 0.412 1.00 2.04 C ATOM 188 OD1 ASN A 12 -8.566 -6.157 -0.175 1.00 2.41 O ATOM 189 ND2 ASN A 12 -8.073 -7.981 1.024 1.00 2.46 N ATOM 0 H ASN A 12 -3.382 -7.415 -0.467 1.00 1.11 H new ATOM 0 HA ASN A 12 -5.483 -8.167 -0.512 1.00 1.54 H new ATOM 0 HB2 ASN A 12 -5.866 -6.773 1.433 1.00 1.47 H new ATOM 0 HB3 ASN A 12 -6.197 -5.383 0.417 1.00 1.47 H new ATOM 0 HD21 ASN A 12 -9.044 -8.295 1.023 1.00 2.46 H new ATOM 0 HD22 ASN A 12 -7.359 -8.534 1.498 1.00 2.46 H new ATOM 196 N TYR A 13 -6.552 -5.583 -2.185 1.00 2.68 N ATOM 197 CA TYR A 13 -6.961 -5.080 -3.486 1.00 3.82 C ATOM 198 C TYR A 13 -7.539 -3.697 -3.351 1.00 3.96 C ATOM 199 O TYR A 13 -6.923 -2.708 -3.746 1.00 4.74 O ATOM 200 CB TYR A 13 -7.975 -6.007 -4.150 1.00 4.60 C ATOM 201 CG TYR A 13 -8.080 -5.788 -5.641 1.00 5.77 C ATOM 202 CD1 TYR A 13 -7.059 -6.204 -6.487 1.00 6.23 C ATOM 203 CD2 TYR A 13 -9.181 -5.153 -6.202 1.00 6.53 C ATOM 204 CE1 TYR A 13 -7.134 -5.998 -7.847 1.00 7.38 C ATOM 205 CE2 TYR A 13 -9.260 -4.942 -7.564 1.00 7.65 C ATOM 206 CZ TYR A 13 -8.233 -5.367 -8.380 1.00 8.05 C ATOM 207 OH TYR A 13 -8.305 -5.157 -9.738 1.00 9.21 O ATOM 0 H TYR A 13 -6.752 -4.950 -1.411 1.00 2.68 H new ATOM 0 HA TYR A 13 -6.075 -5.040 -4.120 1.00 3.82 H new ATOM 0 HB2 TYR A 13 -7.694 -7.042 -3.958 1.00 4.60 H new ATOM 0 HB3 TYR A 13 -8.953 -5.853 -3.695 1.00 4.60 H new ATOM 0 HD1 TYR A 13 -6.193 -6.697 -6.071 1.00 6.23 H new ATOM 0 HD2 TYR A 13 -9.986 -4.820 -5.564 1.00 6.53 H new ATOM 0 HE1 TYR A 13 -6.334 -6.331 -8.491 1.00 7.38 H new ATOM 0 HE2 TYR A 13 -10.121 -4.447 -7.988 1.00 7.65 H new ATOM 0 HH TYR A 13 -9.145 -4.700 -9.954 1.00 9.21 H new ATOM 217 N GLY A 14 -8.724 -3.632 -2.804 1.00 3.45 N ATOM 218 CA GLY A 14 -9.318 -2.362 -2.524 1.00 3.64 C ATOM 219 C GLY A 14 -10.570 -2.102 -3.328 1.00 3.52 C ATOM 220 O GLY A 14 -10.679 -1.063 -3.973 1.00 3.49 O ATOM 0 H GLY A 14 -9.290 -4.441 -2.547 1.00 3.45 H new ATOM 0 HA2 GLY A 14 -9.557 -2.306 -1.462 1.00 3.64 H new ATOM 0 HA3 GLY A 14 -8.592 -1.575 -2.729 1.00 3.64 H new ATOM 224 N LYS A 15 -11.508 -3.046 -3.304 1.00 3.84 N ATOM 225 CA LYS A 15 -12.802 -2.865 -3.974 1.00 4.12 C ATOM 226 C LYS A 15 -13.445 -1.584 -3.514 1.00 3.84 C ATOM 227 O LYS A 15 -13.549 -0.602 -4.247 1.00 4.21 O ATOM 228 CB LYS A 15 -13.751 -4.005 -3.640 1.00 4.69 C ATOM 229 CG LYS A 15 -13.125 -5.369 -3.735 1.00 5.33 C ATOM 230 CD LYS A 15 -13.019 -5.835 -5.179 1.00 6.21 C ATOM 231 CE LYS A 15 -14.402 -6.009 -5.794 1.00 7.00 C ATOM 232 NZ LYS A 15 -14.356 -6.629 -7.143 1.00 7.51 N ATOM 0 H LYS A 15 -11.401 -3.943 -2.830 1.00 3.84 H new ATOM 0 HA LYS A 15 -12.616 -2.841 -5.048 1.00 4.12 H new ATOM 0 HB2 LYS A 15 -14.134 -3.862 -2.629 1.00 4.69 H new ATOM 0 HB3 LYS A 15 -14.607 -3.961 -4.314 1.00 4.69 H new ATOM 0 HG2 LYS A 15 -12.132 -5.347 -3.285 1.00 5.33 H new ATOM 0 HG3 LYS A 15 -13.718 -6.083 -3.164 1.00 5.33 H new ATOM 0 HD2 LYS A 15 -12.447 -5.111 -5.759 1.00 6.21 H new ATOM 0 HD3 LYS A 15 -12.475 -6.779 -5.222 1.00 6.21 H new ATOM 0 HE2 LYS A 15 -15.013 -6.627 -5.136 1.00 7.00 H new ATOM 0 HE3 LYS A 15 -14.890 -5.037 -5.862 1.00 7.00 H new ATOM 0 HZ1 LYS A 15 -15.323 -6.724 -7.515 1.00 7.51 H new ATOM 0 HZ2 LYS A 15 -13.797 -6.029 -7.782 1.00 7.51 H new ATOM 0 HZ3 LYS A 15 -13.916 -7.569 -7.078 1.00 7.51 H new ATOM 246 N GLY A 16 -13.872 -1.627 -2.280 1.00 3.49 N ATOM 247 CA GLY A 16 -14.443 -0.466 -1.658 1.00 3.43 C ATOM 248 C GLY A 16 -15.844 -0.715 -1.148 1.00 3.36 C ATOM 249 O GLY A 16 -16.735 -1.068 -1.915 1.00 4.06 O ATOM 0 H GLY A 16 -13.834 -2.456 -1.686 1.00 3.49 H new ATOM 0 HA2 GLY A 16 -13.808 -0.152 -0.829 1.00 3.43 H new ATOM 0 HA3 GLY A 16 -14.461 0.355 -2.375 1.00 3.43 H new ATOM 253 N SER A 17 -16.026 -0.577 0.153 1.00 2.69 N ATOM 254 CA SER A 17 -17.349 -0.635 0.744 1.00 2.83 C ATOM 255 C SER A 17 -17.764 0.764 1.175 1.00 2.40 C ATOM 256 O SER A 17 -18.892 1.201 0.945 1.00 2.85 O ATOM 257 CB SER A 17 -17.342 -1.606 1.925 1.00 2.99 C ATOM 258 OG SER A 17 -16.264 -1.330 2.805 1.00 2.53 O ATOM 0 H SER A 17 -15.271 -0.424 0.822 1.00 2.69 H new ATOM 0 HA SER A 17 -18.073 -1.000 0.015 1.00 2.83 H new ATOM 0 HB2 SER A 17 -18.285 -1.533 2.466 1.00 2.99 H new ATOM 0 HB3 SER A 17 -17.264 -2.629 1.558 1.00 2.99 H new ATOM 0 HG SER A 17 -16.615 -1.113 3.694 1.00 2.53 H new ATOM 264 N GLY A 18 -16.824 1.455 1.791 1.00 1.74 N ATOM 265 CA GLY A 18 -17.012 2.854 2.127 1.00 1.70 C ATOM 266 C GLY A 18 -16.008 3.738 1.410 1.00 1.52 C ATOM 267 O GLY A 18 -16.210 4.945 1.300 1.00 2.34 O ATOM 0 H GLY A 18 -15.921 1.070 2.069 1.00 1.74 H new ATOM 0 HA2 GLY A 18 -18.024 3.160 1.861 1.00 1.70 H new ATOM 0 HA3 GLY A 18 -16.912 2.987 3.204 1.00 1.70 H new ATOM 271 N SER A 19 -14.937 3.107 0.918 1.00 1.01 N ATOM 272 CA SER A 19 -13.843 3.766 0.182 1.00 0.80 C ATOM 273 C SER A 19 -13.200 4.922 0.951 1.00 0.84 C ATOM 274 O SER A 19 -13.811 5.958 1.210 1.00 1.18 O ATOM 275 CB SER A 19 -14.273 4.225 -1.215 1.00 0.86 C ATOM 276 OG SER A 19 -15.441 5.028 -1.186 1.00 1.02 O ATOM 0 H SER A 19 -14.800 2.102 1.020 1.00 1.01 H new ATOM 0 HA SER A 19 -13.080 2.996 0.068 1.00 0.80 H new ATOM 0 HB2 SER A 19 -13.461 4.787 -1.675 1.00 0.86 H new ATOM 0 HB3 SER A 19 -14.452 3.352 -1.842 1.00 0.86 H new ATOM 0 HG SER A 19 -15.583 5.366 -0.277 1.00 1.02 H new ATOM 282 N PHE A 20 -11.943 4.720 1.293 1.00 0.78 N ATOM 283 CA PHE A 20 -11.139 5.716 1.966 1.00 0.93 C ATOM 284 C PHE A 20 -10.128 6.300 0.998 1.00 0.85 C ATOM 285 O PHE A 20 -9.884 7.506 0.978 1.00 1.66 O ATOM 286 CB PHE A 20 -10.407 5.064 3.133 1.00 1.06 C ATOM 287 CG PHE A 20 -11.260 4.847 4.350 1.00 1.51 C ATOM 288 CD1 PHE A 20 -12.114 3.759 4.429 1.00 2.13 C ATOM 289 CD2 PHE A 20 -11.204 5.728 5.420 1.00 1.83 C ATOM 290 CE1 PHE A 20 -12.896 3.554 5.547 1.00 2.78 C ATOM 291 CE2 PHE A 20 -11.987 5.527 6.540 1.00 2.48 C ATOM 292 CZ PHE A 20 -12.833 4.440 6.605 1.00 2.89 C ATOM 0 H PHE A 20 -11.447 3.848 1.108 1.00 0.78 H new ATOM 0 HA PHE A 20 -11.784 6.514 2.335 1.00 0.93 H new ATOM 0 HB2 PHE A 20 -10.008 4.104 2.806 1.00 1.06 H new ATOM 0 HB3 PHE A 20 -9.555 5.686 3.406 1.00 1.06 H new ATOM 0 HD1 PHE A 20 -12.168 3.063 3.605 1.00 2.13 H new ATOM 0 HD2 PHE A 20 -10.541 6.580 5.377 1.00 1.83 H new ATOM 0 HE1 PHE A 20 -13.557 2.701 5.595 1.00 2.78 H new ATOM 0 HE2 PHE A 20 -11.937 6.222 7.365 1.00 2.48 H new ATOM 0 HZ PHE A 20 -13.445 4.282 7.481 1.00 2.89 H new ATOM 302 N THR A 21 -9.565 5.414 0.199 1.00 0.73 N ATOM 303 CA THR A 21 -8.524 5.754 -0.763 1.00 0.54 C ATOM 304 C THR A 21 -7.239 6.114 -0.057 1.00 0.43 C ATOM 305 O THR A 21 -7.042 7.230 0.429 1.00 0.56 O ATOM 306 CB THR A 21 -8.927 6.886 -1.701 1.00 0.65 C ATOM 307 OG1 THR A 21 -10.219 6.607 -2.264 1.00 0.84 O ATOM 308 CG2 THR A 21 -7.903 7.034 -2.814 1.00 0.58 C ATOM 0 H THR A 21 -9.818 4.426 0.196 1.00 0.73 H new ATOM 0 HA THR A 21 -8.372 4.864 -1.373 1.00 0.54 H new ATOM 0 HB THR A 21 -8.970 7.817 -1.136 1.00 0.65 H new ATOM 0 HG1 THR A 21 -10.745 7.433 -2.301 1.00 0.84 H new ATOM 0 HG21 THR A 21 -8.202 7.846 -3.478 1.00 0.58 H new ATOM 0 HG22 THR A 21 -6.927 7.258 -2.383 1.00 0.58 H new ATOM 0 HG23 THR A 21 -7.845 6.105 -3.381 1.00 0.58 H new ATOM 316 N ASN A 22 -6.386 5.130 -0.002 1.00 0.31 N ATOM 317 CA ASN A 22 -5.054 5.269 0.522 1.00 0.25 C ATOM 318 C ASN A 22 -4.132 4.654 -0.503 1.00 0.24 C ATOM 319 O ASN A 22 -4.603 4.172 -1.532 1.00 0.28 O ATOM 320 CB ASN A 22 -4.914 4.550 1.868 1.00 0.34 C ATOM 321 CG ASN A 22 -5.478 5.350 3.026 1.00 0.51 C ATOM 322 OD1 ASN A 22 -4.763 6.119 3.669 1.00 1.01 O ATOM 323 ND2 ASN A 22 -6.758 5.167 3.313 1.00 1.12 N ATOM 0 H ASN A 22 -6.601 4.187 -0.327 1.00 0.31 H new ATOM 0 HA ASN A 22 -4.813 6.317 0.700 1.00 0.25 H new ATOM 0 HB2 ASN A 22 -5.424 3.588 1.815 1.00 0.34 H new ATOM 0 HB3 ASN A 22 -3.860 4.342 2.055 1.00 0.34 H new ATOM 0 HD21 ASN A 22 -7.184 5.672 4.090 1.00 1.12 H new ATOM 0 HD22 ASN A 22 -7.318 4.521 2.757 1.00 1.12 H new ATOM 330 N TYR A 23 -2.852 4.654 -0.251 1.00 0.25 N ATOM 331 CA TYR A 23 -1.921 4.040 -1.165 1.00 0.25 C ATOM 332 C TYR A 23 -1.494 2.679 -0.623 1.00 0.27 C ATOM 333 O TYR A 23 -1.665 2.392 0.561 1.00 0.26 O ATOM 334 CB TYR A 23 -0.685 4.927 -1.381 1.00 0.26 C ATOM 335 CG TYR A 23 -0.997 6.287 -1.967 1.00 0.32 C ATOM 336 CD1 TYR A 23 -1.705 7.228 -1.238 1.00 0.38 C ATOM 337 CD2 TYR A 23 -0.576 6.628 -3.246 1.00 0.41 C ATOM 338 CE1 TYR A 23 -1.993 8.473 -1.764 1.00 0.50 C ATOM 339 CE2 TYR A 23 -0.858 7.871 -3.781 1.00 0.52 C ATOM 340 CZ TYR A 23 -1.567 8.788 -3.036 1.00 0.56 C ATOM 341 OH TYR A 23 -1.850 10.028 -3.564 1.00 0.69 O ATOM 0 H TYR A 23 -2.427 5.071 0.578 1.00 0.25 H new ATOM 0 HA TYR A 23 -2.418 3.914 -2.127 1.00 0.25 H new ATOM 0 HB2 TYR A 23 -0.177 5.062 -0.426 1.00 0.26 H new ATOM 0 HB3 TYR A 23 0.010 4.409 -2.042 1.00 0.26 H new ATOM 0 HD1 TYR A 23 -2.038 6.984 -0.240 1.00 0.38 H new ATOM 0 HD2 TYR A 23 -0.020 5.911 -3.831 1.00 0.41 H new ATOM 0 HE1 TYR A 23 -2.548 9.194 -1.182 1.00 0.50 H new ATOM 0 HE2 TYR A 23 -0.525 8.122 -4.777 1.00 0.52 H new ATOM 0 HH TYR A 23 -1.479 10.091 -4.469 1.00 0.69 H new ATOM 351 N TYR A 24 -0.971 1.849 -1.496 1.00 0.31 N ATOM 352 CA TYR A 24 -0.368 0.588 -1.120 1.00 0.35 C ATOM 353 C TYR A 24 0.781 0.316 -2.068 1.00 0.37 C ATOM 354 O TYR A 24 0.767 0.770 -3.216 1.00 0.38 O ATOM 355 CB TYR A 24 -1.385 -0.556 -1.177 1.00 0.38 C ATOM 356 CG TYR A 24 -1.776 -0.992 -2.576 1.00 0.37 C ATOM 357 CD1 TYR A 24 -2.689 -0.264 -3.326 1.00 0.37 C ATOM 358 CD2 TYR A 24 -1.254 -2.153 -3.133 1.00 0.39 C ATOM 359 CE1 TYR A 24 -3.063 -0.677 -4.591 1.00 0.40 C ATOM 360 CE2 TYR A 24 -1.621 -2.575 -4.381 1.00 0.41 C ATOM 361 CZ TYR A 24 -2.529 -1.833 -5.115 1.00 0.42 C ATOM 362 OH TYR A 24 -2.911 -2.246 -6.369 1.00 0.47 O ATOM 0 H TYR A 24 -0.951 2.031 -2.499 1.00 0.31 H new ATOM 0 HA TYR A 24 -0.010 0.650 -0.092 1.00 0.35 H new ATOM 0 HB2 TYR A 24 -0.975 -1.415 -0.646 1.00 0.38 H new ATOM 0 HB3 TYR A 24 -2.284 -0.250 -0.642 1.00 0.38 H new ATOM 0 HD1 TYR A 24 -3.114 0.640 -2.915 1.00 0.37 H new ATOM 0 HD2 TYR A 24 -0.542 -2.736 -2.567 1.00 0.39 H new ATOM 0 HE1 TYR A 24 -3.770 -0.096 -5.165 1.00 0.40 H new ATOM 0 HE2 TYR A 24 -1.204 -3.483 -4.791 1.00 0.41 H new ATOM 0 HH TYR A 24 -2.445 -3.078 -6.596 1.00 0.47 H new ATOM 372 N TYR A 25 1.777 -0.399 -1.605 1.00 0.39 N ATOM 373 CA TYR A 25 2.921 -0.688 -2.437 1.00 0.39 C ATOM 374 C TYR A 25 2.669 -1.940 -3.263 1.00 0.39 C ATOM 375 O TYR A 25 2.689 -3.063 -2.756 1.00 0.50 O ATOM 376 CB TYR A 25 4.174 -0.826 -1.579 1.00 0.44 C ATOM 377 CG TYR A 25 5.433 -1.158 -2.349 1.00 1.03 C ATOM 378 CD1 TYR A 25 6.184 -0.158 -2.944 1.00 1.53 C ATOM 379 CD2 TYR A 25 5.877 -2.471 -2.464 1.00 1.31 C ATOM 380 CE1 TYR A 25 7.342 -0.453 -3.636 1.00 2.23 C ATOM 381 CE2 TYR A 25 7.035 -2.773 -3.151 1.00 1.98 C ATOM 382 CZ TYR A 25 7.763 -1.761 -3.736 1.00 2.45 C ATOM 383 OH TYR A 25 8.919 -2.058 -4.421 1.00 3.15 O ATOM 0 H TYR A 25 1.820 -0.789 -0.664 1.00 0.39 H new ATOM 0 HA TYR A 25 3.079 0.140 -3.128 1.00 0.39 H new ATOM 0 HB2 TYR A 25 4.331 0.106 -1.037 1.00 0.44 H new ATOM 0 HB3 TYR A 25 4.004 -1.603 -0.834 1.00 0.44 H new ATOM 0 HD1 TYR A 25 5.859 0.869 -2.866 1.00 1.53 H new ATOM 0 HD2 TYR A 25 5.306 -3.267 -2.008 1.00 1.31 H new ATOM 0 HE1 TYR A 25 7.915 0.338 -4.097 1.00 2.23 H new ATOM 0 HE2 TYR A 25 7.368 -3.797 -3.229 1.00 1.98 H new ATOM 0 HH TYR A 25 9.037 -1.420 -5.156 1.00 3.15 H new ATOM 393 N ASP A 26 2.421 -1.725 -4.540 1.00 0.36 N ATOM 394 CA ASP A 26 2.131 -2.805 -5.459 1.00 0.38 C ATOM 395 C ASP A 26 3.426 -3.435 -5.950 1.00 0.35 C ATOM 396 O ASP A 26 4.206 -2.802 -6.661 1.00 0.37 O ATOM 397 CB ASP A 26 1.316 -2.286 -6.641 1.00 0.48 C ATOM 398 CG ASP A 26 0.958 -3.385 -7.611 1.00 0.56 C ATOM 399 OD1 ASP A 26 1.785 -3.696 -8.491 1.00 0.59 O ATOM 400 OD2 ASP A 26 -0.145 -3.950 -7.490 1.00 0.83 O ATOM 0 H ASP A 26 2.415 -0.799 -4.968 1.00 0.36 H new ATOM 0 HA ASP A 26 1.547 -3.563 -4.938 1.00 0.38 H new ATOM 0 HB2 ASP A 26 0.404 -1.817 -6.273 1.00 0.48 H new ATOM 0 HB3 ASP A 26 1.884 -1.515 -7.161 1.00 0.48 H new ATOM 405 N LYS A 27 3.663 -4.677 -5.560 1.00 0.47 N ATOM 406 CA LYS A 27 4.897 -5.361 -5.917 1.00 0.60 C ATOM 407 C LYS A 27 4.822 -6.030 -7.287 1.00 0.61 C ATOM 408 O LYS A 27 5.593 -6.937 -7.586 1.00 0.76 O ATOM 409 CB LYS A 27 5.265 -6.373 -4.840 1.00 0.82 C ATOM 410 CG LYS A 27 4.089 -6.729 -3.972 1.00 0.81 C ATOM 411 CD LYS A 27 4.513 -7.245 -2.606 1.00 0.99 C ATOM 412 CE LYS A 27 5.191 -6.159 -1.781 1.00 1.01 C ATOM 413 NZ LYS A 27 6.652 -6.045 -2.062 1.00 1.10 N ATOM 0 H LYS A 27 3.019 -5.232 -4.997 1.00 0.47 H new ATOM 0 HA LYS A 27 5.680 -4.605 -5.983 1.00 0.60 H new ATOM 0 HB2 LYS A 27 5.655 -7.276 -5.310 1.00 0.82 H new ATOM 0 HB3 LYS A 27 6.063 -5.967 -4.219 1.00 0.82 H new ATOM 0 HG2 LYS A 27 3.455 -5.851 -3.845 1.00 0.81 H new ATOM 0 HG3 LYS A 27 3.487 -7.487 -4.473 1.00 0.81 H new ATOM 0 HD2 LYS A 27 3.640 -7.618 -2.070 1.00 0.99 H new ATOM 0 HD3 LYS A 27 5.194 -8.087 -2.730 1.00 0.99 H new ATOM 0 HE2 LYS A 27 4.711 -5.202 -1.985 1.00 1.01 H new ATOM 0 HE3 LYS A 27 5.045 -6.370 -0.722 1.00 1.01 H new ATOM 0 HZ1 LYS A 27 7.191 -6.400 -1.246 1.00 1.10 H new ATOM 0 HZ2 LYS A 27 6.888 -6.607 -2.904 1.00 1.10 H new ATOM 0 HZ3 LYS A 27 6.896 -5.048 -2.231 1.00 1.10 H new ATOM 427 N ALA A 28 3.883 -5.589 -8.113 1.00 0.58 N ATOM 428 CA ALA A 28 3.847 -6.007 -9.503 1.00 0.72 C ATOM 429 C ALA A 28 4.471 -4.916 -10.360 1.00 0.87 C ATOM 430 O ALA A 28 4.930 -5.161 -11.477 1.00 1.06 O ATOM 431 CB ALA A 28 2.423 -6.303 -9.953 1.00 0.79 C ATOM 0 H ALA A 28 3.140 -4.944 -7.844 1.00 0.58 H new ATOM 0 HA ALA A 28 4.416 -6.930 -9.615 1.00 0.72 H new ATOM 0 HB1 ALA A 28 2.429 -6.613 -10.998 1.00 0.79 H new ATOM 0 HB2 ALA A 28 2.006 -7.102 -9.339 1.00 0.79 H new ATOM 0 HB3 ALA A 28 1.813 -5.406 -9.844 1.00 0.79 H new ATOM 437 N THR A 29 4.485 -3.707 -9.811 1.00 0.85 N ATOM 438 CA THR A 29 5.118 -2.565 -10.456 1.00 1.03 C ATOM 439 C THR A 29 6.251 -2.029 -9.581 1.00 0.92 C ATOM 440 O THR A 29 6.997 -1.130 -9.975 1.00 1.06 O ATOM 441 CB THR A 29 4.088 -1.441 -10.749 1.00 1.12 C ATOM 442 OG1 THR A 29 4.726 -0.306 -11.355 1.00 1.33 O ATOM 443 CG2 THR A 29 3.378 -1.004 -9.477 1.00 0.89 C ATOM 0 H THR A 29 4.059 -3.492 -8.909 1.00 0.85 H new ATOM 0 HA THR A 29 5.529 -2.900 -11.408 1.00 1.03 H new ATOM 0 HB THR A 29 3.351 -1.847 -11.442 1.00 1.12 H new ATOM 0 HG1 THR A 29 5.075 0.285 -10.656 1.00 1.33 H new ATOM 0 HG21 THR A 29 2.663 -0.216 -9.712 1.00 0.89 H new ATOM 0 HG22 THR A 29 2.852 -1.854 -9.044 1.00 0.89 H new ATOM 0 HG23 THR A 29 4.110 -0.628 -8.762 1.00 0.89 H new ATOM 451 N SER A 30 6.371 -2.614 -8.387 1.00 0.76 N ATOM 452 CA SER A 30 7.374 -2.220 -7.404 1.00 0.84 C ATOM 453 C SER A 30 7.284 -0.730 -7.082 1.00 0.70 C ATOM 454 O SER A 30 8.298 -0.051 -6.912 1.00 0.89 O ATOM 455 CB SER A 30 8.772 -2.593 -7.895 1.00 1.21 C ATOM 456 OG SER A 30 8.909 -4.003 -8.000 1.00 1.99 O ATOM 0 H SER A 30 5.770 -3.378 -8.077 1.00 0.76 H new ATOM 0 HA SER A 30 7.176 -2.763 -6.480 1.00 0.84 H new ATOM 0 HB2 SER A 30 8.957 -2.132 -8.865 1.00 1.21 H new ATOM 0 HB3 SER A 30 9.521 -2.200 -7.207 1.00 1.21 H new ATOM 0 HG SER A 30 9.810 -4.221 -8.317 1.00 1.99 H new ATOM 462 N SER A 31 6.060 -0.234 -6.990 1.00 0.45 N ATOM 463 CA SER A 31 5.816 1.160 -6.674 1.00 0.40 C ATOM 464 C SER A 31 4.480 1.319 -5.952 1.00 0.33 C ATOM 465 O SER A 31 3.648 0.410 -5.953 1.00 0.31 O ATOM 466 CB SER A 31 5.861 2.005 -7.949 1.00 0.47 C ATOM 467 OG SER A 31 5.583 1.219 -9.099 1.00 1.05 O ATOM 0 H SER A 31 5.213 -0.785 -7.132 1.00 0.45 H new ATOM 0 HA SER A 31 6.600 1.513 -6.004 1.00 0.40 H new ATOM 0 HB2 SER A 31 5.136 2.816 -7.876 1.00 0.47 H new ATOM 0 HB3 SER A 31 6.844 2.464 -8.049 1.00 0.47 H new ATOM 0 HG SER A 31 6.305 0.570 -9.234 1.00 1.05 H new ATOM 473 N CYS A 32 4.296 2.465 -5.321 1.00 0.37 N ATOM 474 CA CYS A 32 3.117 2.717 -4.506 1.00 0.35 C ATOM 475 C CYS A 32 1.990 3.312 -5.351 1.00 0.32 C ATOM 476 O CYS A 32 2.186 4.312 -6.042 1.00 0.36 O ATOM 477 CB CYS A 32 3.482 3.684 -3.384 1.00 0.48 C ATOM 478 SG CYS A 32 4.961 3.177 -2.449 1.00 1.22 S ATOM 0 H CYS A 32 4.954 3.244 -5.357 1.00 0.37 H new ATOM 0 HA CYS A 32 2.770 1.773 -4.087 1.00 0.35 H new ATOM 0 HB2 CYS A 32 3.650 4.674 -3.807 1.00 0.48 H new ATOM 0 HB3 CYS A 32 2.639 3.769 -2.699 1.00 0.48 H new ATOM 483 N LYS A 33 0.819 2.701 -5.287 1.00 0.33 N ATOM 484 CA LYS A 33 -0.365 3.216 -5.967 1.00 0.38 C ATOM 485 C LYS A 33 -1.512 3.225 -4.975 1.00 0.30 C ATOM 486 O LYS A 33 -1.331 2.833 -3.837 1.00 0.37 O ATOM 487 CB LYS A 33 -0.700 2.365 -7.202 1.00 0.56 C ATOM 488 CG LYS A 33 -1.872 2.859 -8.057 1.00 0.77 C ATOM 489 CD LYS A 33 -1.571 4.166 -8.792 1.00 0.76 C ATOM 490 CE LYS A 33 -1.575 5.369 -7.867 1.00 1.31 C ATOM 491 NZ LYS A 33 -1.536 6.655 -8.611 1.00 2.22 N ATOM 0 H LYS A 33 0.659 1.839 -4.766 1.00 0.33 H new ATOM 0 HA LYS A 33 -0.182 4.230 -6.323 1.00 0.38 H new ATOM 0 HB2 LYS A 33 0.187 2.310 -7.833 1.00 0.56 H new ATOM 0 HB3 LYS A 33 -0.919 1.350 -6.871 1.00 0.56 H new ATOM 0 HG2 LYS A 33 -2.131 2.091 -8.786 1.00 0.77 H new ATOM 0 HG3 LYS A 33 -2.745 3.001 -7.419 1.00 0.77 H new ATOM 0 HD2 LYS A 33 -0.599 4.089 -9.279 1.00 0.76 H new ATOM 0 HD3 LYS A 33 -2.310 4.315 -9.579 1.00 0.76 H new ATOM 0 HE2 LYS A 33 -2.468 5.341 -7.242 1.00 1.31 H new ATOM 0 HE3 LYS A 33 -0.716 5.313 -7.198 1.00 1.31 H new ATOM 0 HZ1 LYS A 33 -1.540 7.447 -7.936 1.00 2.22 H new ATOM 0 HZ2 LYS A 33 -0.672 6.696 -9.188 1.00 2.22 H new ATOM 0 HZ3 LYS A 33 -2.369 6.723 -9.230 1.00 2.22 H new ATOM 505 N THR A 34 -2.678 3.663 -5.391 1.00 0.43 N ATOM 506 CA THR A 34 -3.781 3.831 -4.461 1.00 0.36 C ATOM 507 C THR A 34 -4.789 2.703 -4.525 1.00 0.38 C ATOM 508 O THR A 34 -4.772 1.875 -5.436 1.00 0.44 O ATOM 509 CB THR A 34 -4.530 5.143 -4.677 1.00 0.36 C ATOM 510 OG1 THR A 34 -4.632 5.438 -6.079 1.00 0.42 O ATOM 511 CG2 THR A 34 -3.853 6.274 -3.942 1.00 0.36 C ATOM 0 H THR A 34 -2.891 3.909 -6.358 1.00 0.43 H new ATOM 0 HA THR A 34 -3.308 3.832 -3.479 1.00 0.36 H new ATOM 0 HB THR A 34 -5.537 5.033 -4.274 1.00 0.36 H new ATOM 0 HG1 THR A 34 -5.116 6.281 -6.201 1.00 0.42 H new ATOM 0 HG21 THR A 34 -4.404 7.199 -4.111 1.00 0.36 H new ATOM 0 HG22 THR A 34 -3.832 6.053 -2.875 1.00 0.36 H new ATOM 0 HG23 THR A 34 -2.833 6.388 -4.309 1.00 0.36 H new ATOM 519 N PHE A 35 -5.679 2.710 -3.544 1.00 0.37 N ATOM 520 CA PHE A 35 -6.752 1.753 -3.444 1.00 0.41 C ATOM 521 C PHE A 35 -7.733 2.261 -2.414 1.00 0.36 C ATOM 522 O PHE A 35 -7.368 2.964 -1.469 1.00 0.32 O ATOM 523 CB PHE A 35 -6.215 0.352 -3.089 1.00 0.47 C ATOM 524 CG PHE A 35 -5.861 0.114 -1.637 1.00 0.45 C ATOM 525 CD1 PHE A 35 -5.243 1.087 -0.860 1.00 0.36 C ATOM 526 CD2 PHE A 35 -6.150 -1.111 -1.055 1.00 0.60 C ATOM 527 CE1 PHE A 35 -4.930 0.833 0.463 1.00 0.41 C ATOM 528 CE2 PHE A 35 -5.836 -1.365 0.264 1.00 0.67 C ATOM 529 CZ PHE A 35 -5.225 -0.392 1.024 1.00 0.57 C ATOM 0 H PHE A 35 -5.669 3.394 -2.788 1.00 0.37 H new ATOM 0 HA PHE A 35 -7.257 1.649 -4.404 1.00 0.41 H new ATOM 0 HB2 PHE A 35 -6.962 -0.385 -3.383 1.00 0.47 H new ATOM 0 HB3 PHE A 35 -5.327 0.164 -3.692 1.00 0.47 H new ATOM 0 HD1 PHE A 35 -5.006 2.048 -1.292 1.00 0.36 H new ATOM 0 HD2 PHE A 35 -6.629 -1.879 -1.644 1.00 0.60 H new ATOM 0 HE1 PHE A 35 -4.453 1.597 1.059 1.00 0.41 H new ATOM 0 HE2 PHE A 35 -6.069 -2.325 0.700 1.00 0.67 H new ATOM 0 HZ PHE A 35 -4.978 -0.588 2.057 1.00 0.57 H new ATOM 539 N ARG A 36 -8.988 1.946 -2.639 1.00 0.43 N ATOM 540 CA ARG A 36 -10.069 2.395 -1.797 1.00 0.41 C ATOM 541 C ARG A 36 -9.894 1.938 -0.359 1.00 0.38 C ATOM 542 O ARG A 36 -10.541 2.464 0.546 1.00 0.40 O ATOM 543 CB ARG A 36 -11.354 1.831 -2.344 1.00 0.50 C ATOM 544 CG ARG A 36 -11.717 2.364 -3.719 1.00 0.60 C ATOM 545 CD ARG A 36 -11.845 3.879 -3.715 1.00 0.67 C ATOM 546 NE ARG A 36 -12.281 4.387 -5.015 1.00 0.83 N ATOM 547 CZ ARG A 36 -12.220 5.669 -5.385 1.00 1.12 C ATOM 548 NH1 ARG A 36 -11.700 6.583 -4.574 1.00 1.37 N ATOM 549 NH2 ARG A 36 -12.656 6.034 -6.582 1.00 1.28 N ATOM 0 H ARG A 36 -9.289 1.364 -3.421 1.00 0.43 H new ATOM 0 HA ARG A 36 -10.082 3.485 -1.797 1.00 0.41 H new ATOM 0 HB2 ARG A 36 -11.272 0.745 -2.395 1.00 0.50 H new ATOM 0 HB3 ARG A 36 -12.164 2.057 -1.651 1.00 0.50 H new ATOM 0 HG2 ARG A 36 -10.955 2.064 -4.439 1.00 0.60 H new ATOM 0 HG3 ARG A 36 -12.657 1.920 -4.046 1.00 0.60 H new ATOM 0 HD2 ARG A 36 -12.558 4.182 -2.948 1.00 0.67 H new ATOM 0 HD3 ARG A 36 -10.886 4.325 -3.453 1.00 0.67 H new ATOM 0 HE ARG A 36 -12.657 3.716 -5.685 1.00 0.83 H new ATOM 0 HH11 ARG A 36 -11.342 6.309 -3.659 1.00 1.37 H new ATOM 0 HH12 ARG A 36 -11.658 7.559 -4.866 1.00 1.37 H new ATOM 0 HH21 ARG A 36 -13.038 5.336 -7.220 1.00 1.28 H new ATOM 0 HH22 ARG A 36 -12.610 7.013 -6.865 1.00 1.28 H new ATOM 563 N TYR A 37 -9.041 0.931 -0.181 1.00 0.41 N ATOM 564 CA TYR A 37 -8.772 0.312 1.118 1.00 0.50 C ATOM 565 C TYR A 37 -9.982 -0.505 1.594 1.00 0.70 C ATOM 566 O TYR A 37 -9.906 -1.247 2.569 1.00 0.88 O ATOM 567 CB TYR A 37 -8.368 1.371 2.162 1.00 0.49 C ATOM 568 CG TYR A 37 -8.221 0.844 3.572 1.00 0.66 C ATOM 569 CD1 TYR A 37 -7.079 0.161 3.963 1.00 0.62 C ATOM 570 CD2 TYR A 37 -9.229 1.031 4.511 1.00 1.01 C ATOM 571 CE1 TYR A 37 -6.942 -0.321 5.249 1.00 0.81 C ATOM 572 CE2 TYR A 37 -9.101 0.551 5.798 1.00 1.21 C ATOM 573 CZ TYR A 37 -7.956 -0.125 6.162 1.00 1.10 C ATOM 574 OH TYR A 37 -7.816 -0.595 7.446 1.00 1.31 O ATOM 0 H TYR A 37 -8.509 0.515 -0.945 1.00 0.41 H new ATOM 0 HA TYR A 37 -7.932 -0.372 1.000 1.00 0.50 H new ATOM 0 HB2 TYR A 37 -7.423 1.821 1.856 1.00 0.49 H new ATOM 0 HB3 TYR A 37 -9.114 2.165 2.161 1.00 0.49 H new ATOM 0 HD1 TYR A 37 -6.284 0.004 3.249 1.00 0.62 H new ATOM 0 HD2 TYR A 37 -10.127 1.561 4.228 1.00 1.01 H new ATOM 0 HE1 TYR A 37 -6.045 -0.849 5.538 1.00 0.81 H new ATOM 0 HE2 TYR A 37 -9.893 0.704 6.516 1.00 1.21 H new ATOM 0 HH TYR A 37 -8.618 -0.375 7.964 1.00 1.31 H new ATOM 584 N ARG A 38 -11.089 -0.356 0.869 1.00 0.77 N ATOM 585 CA ARG A 38 -12.369 -0.984 1.178 1.00 1.00 C ATOM 586 C ARG A 38 -13.049 -0.268 2.328 1.00 2.00 C ATOM 587 O ARG A 38 -14.103 0.345 2.155 1.00 2.42 O ATOM 588 CB ARG A 38 -12.218 -2.471 1.505 1.00 1.51 C ATOM 589 CG ARG A 38 -12.004 -3.367 0.298 1.00 2.19 C ATOM 590 CD ARG A 38 -12.032 -4.834 0.703 1.00 3.08 C ATOM 591 NE ARG A 38 -13.234 -5.153 1.475 1.00 3.58 N ATOM 592 CZ ARG A 38 -14.358 -5.634 0.946 1.00 4.27 C ATOM 593 NH1 ARG A 38 -14.412 -5.935 -0.347 1.00 4.56 N ATOM 594 NH2 ARG A 38 -15.422 -5.828 1.716 1.00 4.98 N ATOM 0 H ARG A 38 -11.120 0.221 0.028 1.00 0.77 H new ATOM 0 HA ARG A 38 -12.988 -0.903 0.285 1.00 1.00 H new ATOM 0 HB2 ARG A 38 -11.377 -2.596 2.187 1.00 1.51 H new ATOM 0 HB3 ARG A 38 -13.110 -2.805 2.035 1.00 1.51 H new ATOM 0 HG2 ARG A 38 -12.778 -3.175 -0.445 1.00 2.19 H new ATOM 0 HG3 ARG A 38 -11.048 -3.132 -0.170 1.00 2.19 H new ATOM 0 HD2 ARG A 38 -11.994 -5.460 -0.189 1.00 3.08 H new ATOM 0 HD3 ARG A 38 -11.146 -5.067 1.294 1.00 3.08 H new ATOM 0 HE ARG A 38 -13.209 -4.997 2.483 1.00 3.58 H new ATOM 0 HH11 ARG A 38 -13.591 -5.798 -0.937 1.00 4.56 H new ATOM 0 HH12 ARG A 38 -15.274 -6.303 -0.749 1.00 4.56 H new ATOM 0 HH21 ARG A 38 -15.378 -5.609 2.711 1.00 4.98 H new ATOM 0 HH22 ARG A 38 -16.283 -6.196 1.312 1.00 4.98 H new ATOM 608 N GLY A 39 -12.407 -0.310 3.477 1.00 2.76 N ATOM 609 CA GLY A 39 -13.005 0.196 4.695 1.00 4.10 C ATOM 610 C GLY A 39 -13.441 -0.936 5.599 1.00 4.55 C ATOM 611 O GLY A 39 -12.996 -1.040 6.740 1.00 5.07 O ATOM 0 H GLY A 39 -11.468 -0.691 3.593 1.00 2.76 H new ATOM 0 HA2 GLY A 39 -12.289 0.829 5.219 1.00 4.10 H new ATOM 0 HA3 GLY A 39 -13.864 0.821 4.450 1.00 4.10 H new ATOM 615 N SER A 40 -14.294 -1.798 5.071 1.00 4.61 N ATOM 616 CA SER A 40 -14.763 -2.955 5.789 1.00 5.12 C ATOM 617 C SER A 40 -14.094 -4.208 5.235 1.00 4.53 C ATOM 618 O SER A 40 -14.721 -5.034 4.569 1.00 4.80 O ATOM 619 CB SER A 40 -16.279 -3.051 5.665 1.00 6.17 C ATOM 620 OG SER A 40 -16.913 -1.919 6.242 1.00 6.84 O ATOM 0 H SER A 40 -14.677 -1.708 4.130 1.00 4.61 H new ATOM 0 HA SER A 40 -14.505 -2.864 6.844 1.00 5.12 H new ATOM 0 HB2 SER A 40 -16.556 -3.130 4.614 1.00 6.17 H new ATOM 0 HB3 SER A 40 -16.630 -3.958 6.157 1.00 6.17 H new ATOM 0 HG SER A 40 -17.885 -2.005 6.148 1.00 6.84 H new ATOM 626 N GLY A 41 -12.798 -4.308 5.468 1.00 3.96 N ATOM 627 CA GLY A 41 -12.064 -5.487 5.059 1.00 3.59 C ATOM 628 C GLY A 41 -10.804 -5.155 4.300 1.00 3.07 C ATOM 629 O GLY A 41 -10.432 -5.855 3.356 1.00 3.44 O ATOM 0 H GLY A 41 -12.238 -3.594 5.934 1.00 3.96 H new ATOM 0 HA2 GLY A 41 -11.808 -6.074 5.941 1.00 3.59 H new ATOM 0 HA3 GLY A 41 -12.705 -6.111 4.436 1.00 3.59 H new ATOM 633 N GLY A 42 -10.154 -4.087 4.710 1.00 2.79 N ATOM 634 CA GLY A 42 -8.922 -3.673 4.074 1.00 2.71 C ATOM 635 C GLY A 42 -7.727 -4.368 4.677 1.00 2.08 C ATOM 636 O GLY A 42 -7.080 -3.835 5.576 1.00 2.24 O ATOM 0 H GLY A 42 -10.458 -3.490 5.480 1.00 2.79 H new ATOM 0 HA2 GLY A 42 -8.971 -3.891 3.007 1.00 2.71 H new ATOM 0 HA3 GLY A 42 -8.805 -2.594 4.173 1.00 2.71 H new ATOM 640 N ASN A 43 -7.429 -5.558 4.181 1.00 1.76 N ATOM 641 CA ASN A 43 -6.365 -6.366 4.753 1.00 1.73 C ATOM 642 C ASN A 43 -5.076 -6.151 3.984 1.00 1.55 C ATOM 643 O ASN A 43 -4.569 -7.054 3.323 1.00 2.22 O ATOM 644 CB ASN A 43 -6.745 -7.852 4.766 1.00 2.77 C ATOM 645 CG ASN A 43 -7.764 -8.184 5.842 1.00 3.55 C ATOM 646 OD1 ASN A 43 -7.804 -7.545 6.894 1.00 3.98 O ATOM 647 ND2 ASN A 43 -8.586 -9.192 5.594 1.00 4.26 N ATOM 0 H ASN A 43 -7.907 -5.984 3.387 1.00 1.76 H new ATOM 0 HA ASN A 43 -6.215 -6.052 5.786 1.00 1.73 H new ATOM 0 HB2 ASN A 43 -7.147 -8.129 3.792 1.00 2.77 H new ATOM 0 HB3 ASN A 43 -5.848 -8.451 4.923 1.00 2.77 H new ATOM 0 HD21 ASN A 43 -9.284 -9.463 6.287 1.00 4.26 H new ATOM 0 HD22 ASN A 43 -8.522 -9.697 4.710 1.00 4.26 H new ATOM 654 N GLY A 44 -4.559 -4.939 4.072 1.00 1.34 N ATOM 655 CA GLY A 44 -3.355 -4.600 3.357 1.00 1.54 C ATOM 656 C GLY A 44 -2.504 -3.602 4.109 1.00 1.22 C ATOM 657 O GLY A 44 -2.936 -3.031 5.112 1.00 1.94 O ATOM 0 H GLY A 44 -4.955 -4.182 4.629 1.00 1.34 H new ATOM 0 HA2 GLY A 44 -2.775 -5.505 3.176 1.00 1.54 H new ATOM 0 HA3 GLY A 44 -3.617 -4.189 2.382 1.00 1.54 H new ATOM 661 N ASN A 45 -1.295 -3.402 3.624 1.00 0.77 N ATOM 662 CA ASN A 45 -0.372 -2.448 4.210 1.00 0.80 C ATOM 663 C ASN A 45 -0.738 -1.039 3.753 1.00 0.86 C ATOM 664 O ASN A 45 -0.194 -0.527 2.773 1.00 1.81 O ATOM 665 CB ASN A 45 1.060 -2.809 3.803 1.00 1.26 C ATOM 666 CG ASN A 45 2.116 -1.979 4.505 1.00 1.73 C ATOM 667 OD1 ASN A 45 1.902 -1.461 5.602 1.00 2.35 O ATOM 668 ND2 ASN A 45 3.282 -1.881 3.889 1.00 2.14 N ATOM 0 H ASN A 45 -0.924 -3.896 2.812 1.00 0.77 H new ATOM 0 HA ASN A 45 -0.438 -2.482 5.297 1.00 0.80 H new ATOM 0 HB2 ASN A 45 1.236 -3.863 4.018 1.00 1.26 H new ATOM 0 HB3 ASN A 45 1.166 -2.682 2.726 1.00 1.26 H new ATOM 0 HD21 ASN A 45 4.045 -1.361 4.322 1.00 2.14 H new ATOM 0 HD22 ASN A 45 3.418 -2.325 2.981 1.00 2.14 H new ATOM 675 N ARG A 46 -1.690 -0.436 4.460 1.00 0.61 N ATOM 676 CA ARG A 46 -2.208 0.878 4.104 1.00 0.45 C ATOM 677 C ARG A 46 -1.134 1.953 4.219 1.00 0.38 C ATOM 678 O ARG A 46 -0.370 1.992 5.185 1.00 0.47 O ATOM 679 CB ARG A 46 -3.399 1.256 4.993 1.00 0.45 C ATOM 680 CG ARG A 46 -3.873 2.685 4.787 1.00 0.45 C ATOM 681 CD ARG A 46 -4.454 3.296 6.057 1.00 0.67 C ATOM 682 NE ARG A 46 -5.499 2.473 6.666 1.00 1.26 N ATOM 683 CZ ARG A 46 -6.429 2.956 7.495 1.00 1.65 C ATOM 684 NH1 ARG A 46 -6.502 4.260 7.726 1.00 1.74 N ATOM 685 NH2 ARG A 46 -7.296 2.136 8.076 1.00 2.59 N ATOM 0 H ARG A 46 -2.121 -0.843 5.290 1.00 0.61 H new ATOM 0 HA ARG A 46 -2.535 0.821 3.066 1.00 0.45 H new ATOM 0 HB2 ARG A 46 -4.225 0.574 4.791 1.00 0.45 H new ATOM 0 HB3 ARG A 46 -3.121 1.120 6.038 1.00 0.45 H new ATOM 0 HG2 ARG A 46 -3.038 3.295 4.443 1.00 0.45 H new ATOM 0 HG3 ARG A 46 -4.627 2.704 4.000 1.00 0.45 H new ATOM 0 HD2 ARG A 46 -3.652 3.447 6.780 1.00 0.67 H new ATOM 0 HD3 ARG A 46 -4.864 4.279 5.825 1.00 0.67 H new ATOM 0 HE ARG A 46 -5.519 1.477 6.446 1.00 1.26 H new ATOM 0 HH11 ARG A 46 -5.848 4.896 7.270 1.00 1.74 H new ATOM 0 HH12 ARG A 46 -7.213 4.627 8.359 1.00 1.74 H new ATOM 0 HH21 ARG A 46 -7.254 1.134 7.890 1.00 2.59 H new ATOM 0 HH22 ARG A 46 -8.005 2.508 8.708 1.00 2.59 H new ATOM 699 N PHE A 47 -1.099 2.818 3.222 1.00 0.30 N ATOM 700 CA PHE A 47 -0.214 3.968 3.203 1.00 0.26 C ATOM 701 C PHE A 47 -1.031 5.223 2.944 1.00 0.26 C ATOM 702 O PHE A 47 -1.780 5.290 1.982 1.00 0.40 O ATOM 703 CB PHE A 47 0.841 3.800 2.111 1.00 0.28 C ATOM 704 CG PHE A 47 1.918 2.826 2.468 1.00 0.39 C ATOM 705 CD1 PHE A 47 2.810 3.120 3.481 1.00 0.45 C ATOM 706 CD2 PHE A 47 2.049 1.629 1.788 1.00 0.52 C ATOM 707 CE1 PHE A 47 3.814 2.240 3.813 1.00 0.59 C ATOM 708 CE2 PHE A 47 3.053 0.740 2.115 1.00 0.65 C ATOM 709 CZ PHE A 47 3.940 1.048 3.130 1.00 0.68 C ATOM 0 H PHE A 47 -1.690 2.741 2.394 1.00 0.30 H new ATOM 0 HA PHE A 47 0.290 4.053 4.166 1.00 0.26 H new ATOM 0 HB2 PHE A 47 0.354 3.471 1.193 1.00 0.28 H new ATOM 0 HB3 PHE A 47 1.293 4.769 1.901 1.00 0.28 H new ATOM 0 HD1 PHE A 47 2.718 4.052 4.019 1.00 0.45 H new ATOM 0 HD2 PHE A 47 1.359 1.387 0.993 1.00 0.52 H new ATOM 0 HE1 PHE A 47 4.503 2.482 4.608 1.00 0.59 H new ATOM 0 HE2 PHE A 47 3.145 -0.193 1.580 1.00 0.65 H new ATOM 0 HZ PHE A 47 4.729 0.357 3.387 1.00 0.68 H new ATOM 719 N LYS A 48 -0.904 6.206 3.819 1.00 0.30 N ATOM 720 CA LYS A 48 -1.657 7.452 3.684 1.00 0.34 C ATOM 721 C LYS A 48 -1.262 8.182 2.408 1.00 0.35 C ATOM 722 O LYS A 48 -2.111 8.722 1.701 1.00 0.41 O ATOM 723 CB LYS A 48 -1.423 8.371 4.893 1.00 0.47 C ATOM 724 CG LYS A 48 -2.169 7.983 6.171 1.00 0.85 C ATOM 725 CD LYS A 48 -2.003 6.514 6.529 1.00 0.84 C ATOM 726 CE LYS A 48 -2.234 6.262 8.011 1.00 1.33 C ATOM 727 NZ LYS A 48 -1.019 6.544 8.823 1.00 2.50 N ATOM 0 H LYS A 48 -0.288 6.170 4.632 1.00 0.30 H new ATOM 0 HA LYS A 48 -2.715 7.195 3.637 1.00 0.34 H new ATOM 0 HB2 LYS A 48 -0.355 8.393 5.109 1.00 0.47 H new ATOM 0 HB3 LYS A 48 -1.713 9.385 4.618 1.00 0.47 H new ATOM 0 HG2 LYS A 48 -1.808 8.596 6.997 1.00 0.85 H new ATOM 0 HG3 LYS A 48 -3.229 8.205 6.049 1.00 0.85 H new ATOM 0 HD2 LYS A 48 -2.704 5.917 5.946 1.00 0.84 H new ATOM 0 HD3 LYS A 48 -1.000 6.185 6.257 1.00 0.84 H new ATOM 0 HE2 LYS A 48 -3.056 6.887 8.361 1.00 1.33 H new ATOM 0 HE3 LYS A 48 -2.536 5.225 8.159 1.00 1.33 H new ATOM 0 HZ1 LYS A 48 -1.221 6.359 9.826 1.00 2.50 H new ATOM 0 HZ2 LYS A 48 -0.241 5.930 8.508 1.00 2.50 H new ATOM 0 HZ3 LYS A 48 -0.745 7.540 8.703 1.00 2.50 H new ATOM 741 N THR A 49 0.030 8.197 2.126 1.00 0.36 N ATOM 742 CA THR A 49 0.546 8.826 0.923 1.00 0.42 C ATOM 743 C THR A 49 1.613 7.941 0.284 1.00 0.37 C ATOM 744 O THR A 49 2.180 7.064 0.943 1.00 0.36 O ATOM 745 CB THR A 49 1.142 10.210 1.229 1.00 0.53 C ATOM 746 OG1 THR A 49 2.121 10.101 2.270 1.00 0.52 O ATOM 747 CG2 THR A 49 0.058 11.198 1.643 1.00 0.67 C ATOM 0 H THR A 49 0.745 7.777 2.720 1.00 0.36 H new ATOM 0 HA THR A 49 -0.286 8.954 0.231 1.00 0.42 H new ATOM 0 HB THR A 49 1.615 10.583 0.320 1.00 0.53 H new ATOM 0 HG1 THR A 49 2.498 10.986 2.459 1.00 0.52 H new ATOM 0 HG21 THR A 49 0.510 12.167 1.853 1.00 0.67 H new ATOM 0 HG22 THR A 49 -0.667 11.303 0.835 1.00 0.67 H new ATOM 0 HG23 THR A 49 -0.446 10.832 2.537 1.00 0.67 H new ATOM 755 N LEU A 50 1.888 8.169 -0.995 1.00 0.36 N ATOM 756 CA LEU A 50 2.888 7.386 -1.705 1.00 0.32 C ATOM 757 C LEU A 50 4.264 7.912 -1.360 1.00 0.27 C ATOM 758 O LEU A 50 5.227 7.174 -1.369 1.00 0.24 O ATOM 759 CB LEU A 50 2.569 7.358 -3.230 1.00 0.37 C ATOM 760 CG LEU A 50 3.654 7.722 -4.281 1.00 0.47 C ATOM 761 CD1 LEU A 50 4.100 9.170 -4.155 1.00 0.55 C ATOM 762 CD2 LEU A 50 4.847 6.766 -4.248 1.00 0.49 C ATOM 0 H LEU A 50 1.433 8.887 -1.559 1.00 0.36 H new ATOM 0 HA LEU A 50 2.867 6.343 -1.389 1.00 0.32 H new ATOM 0 HB2 LEU A 50 2.221 6.352 -3.465 1.00 0.37 H new ATOM 0 HB3 LEU A 50 1.728 8.032 -3.393 1.00 0.37 H new ATOM 0 HG LEU A 50 3.185 7.606 -5.258 1.00 0.47 H new ATOM 0 HD11 LEU A 50 4.859 9.384 -4.908 1.00 0.55 H new ATOM 0 HD12 LEU A 50 3.245 9.829 -4.305 1.00 0.55 H new ATOM 0 HD13 LEU A 50 4.517 9.337 -3.162 1.00 0.55 H new ATOM 0 HD21 LEU A 50 5.575 7.066 -5.002 1.00 0.49 H new ATOM 0 HD22 LEU A 50 5.312 6.798 -3.262 1.00 0.49 H new ATOM 0 HD23 LEU A 50 4.506 5.752 -4.456 1.00 0.49 H new ATOM 774 N GLU A 51 4.331 9.178 -1.002 1.00 0.29 N ATOM 775 CA GLU A 51 5.590 9.784 -0.575 1.00 0.27 C ATOM 776 C GLU A 51 6.046 9.191 0.760 1.00 0.24 C ATOM 777 O GLU A 51 7.241 9.108 1.045 1.00 0.25 O ATOM 778 CB GLU A 51 5.443 11.306 -0.490 1.00 0.33 C ATOM 779 CG GLU A 51 4.268 11.758 0.354 1.00 0.44 C ATOM 780 CD GLU A 51 3.806 13.155 0.009 1.00 0.61 C ATOM 781 OE1 GLU A 51 3.197 13.332 -1.069 1.00 0.87 O ATOM 782 OE2 GLU A 51 4.042 14.082 0.804 1.00 0.76 O ATOM 0 H GLU A 51 3.533 9.813 -0.996 1.00 0.29 H new ATOM 0 HA GLU A 51 6.358 9.561 -1.315 1.00 0.27 H new ATOM 0 HB2 GLU A 51 6.359 11.728 -0.077 1.00 0.33 H new ATOM 0 HB3 GLU A 51 5.332 11.708 -1.497 1.00 0.33 H new ATOM 0 HG2 GLU A 51 3.440 11.062 0.219 1.00 0.44 H new ATOM 0 HG3 GLU A 51 4.547 11.722 1.407 1.00 0.44 H new ATOM 789 N ASP A 52 5.081 8.769 1.563 1.00 0.27 N ATOM 790 CA ASP A 52 5.355 8.049 2.808 1.00 0.29 C ATOM 791 C ASP A 52 5.746 6.617 2.481 1.00 0.27 C ATOM 792 O ASP A 52 6.764 6.096 2.949 1.00 0.29 O ATOM 793 CB ASP A 52 4.099 8.049 3.685 1.00 0.34 C ATOM 794 CG ASP A 52 4.339 7.504 5.079 1.00 0.44 C ATOM 795 OD1 ASP A 52 4.309 6.271 5.257 1.00 0.63 O ATOM 796 OD2 ASP A 52 4.536 8.314 6.008 1.00 0.51 O ATOM 0 H ASP A 52 4.089 8.913 1.376 1.00 0.27 H new ATOM 0 HA ASP A 52 6.169 8.538 3.343 1.00 0.29 H new ATOM 0 HB2 ASP A 52 3.718 9.067 3.762 1.00 0.34 H new ATOM 0 HB3 ASP A 52 3.325 7.455 3.199 1.00 0.34 H new ATOM 801 N CYS A 53 4.917 6.004 1.650 1.00 0.25 N ATOM 802 CA CYS A 53 5.132 4.646 1.175 1.00 0.25 C ATOM 803 C CYS A 53 6.493 4.501 0.496 1.00 0.25 C ATOM 804 O CYS A 53 7.256 3.581 0.800 1.00 0.31 O ATOM 805 CB CYS A 53 4.017 4.274 0.195 1.00 0.24 C ATOM 806 SG CYS A 53 4.238 2.667 -0.627 1.00 0.29 S ATOM 0 H CYS A 53 4.070 6.438 1.284 1.00 0.25 H new ATOM 0 HA CYS A 53 5.116 3.973 2.032 1.00 0.25 H new ATOM 0 HB2 CYS A 53 3.068 4.266 0.731 1.00 0.24 H new ATOM 0 HB3 CYS A 53 3.946 5.050 -0.567 1.00 0.24 H new ATOM 811 N GLU A 54 6.799 5.423 -0.409 1.00 0.22 N ATOM 812 CA GLU A 54 8.038 5.367 -1.159 1.00 0.26 C ATOM 813 C GLU A 54 9.206 5.643 -0.252 1.00 0.28 C ATOM 814 O GLU A 54 10.282 5.098 -0.457 1.00 0.32 O ATOM 815 CB GLU A 54 8.050 6.369 -2.325 1.00 0.27 C ATOM 816 CG GLU A 54 8.211 7.824 -1.898 1.00 0.25 C ATOM 817 CD GLU A 54 8.368 8.774 -3.071 1.00 0.32 C ATOM 818 OE1 GLU A 54 9.484 8.857 -3.626 1.00 0.52 O ATOM 819 OE2 GLU A 54 7.387 9.450 -3.442 1.00 0.44 O ATOM 0 H GLU A 54 6.202 6.218 -0.638 1.00 0.22 H new ATOM 0 HA GLU A 54 8.119 4.363 -1.575 1.00 0.26 H new ATOM 0 HB2 GLU A 54 8.862 6.109 -3.004 1.00 0.27 H new ATOM 0 HB3 GLU A 54 7.121 6.267 -2.886 1.00 0.27 H new ATOM 0 HG2 GLU A 54 7.343 8.122 -1.310 1.00 0.25 H new ATOM 0 HG3 GLU A 54 9.082 7.912 -1.248 1.00 0.25 H new ATOM 826 N ALA A 55 8.991 6.487 0.746 1.00 0.29 N ATOM 827 CA ALA A 55 10.038 6.808 1.685 1.00 0.33 C ATOM 828 C ALA A 55 10.625 5.523 2.251 1.00 0.36 C ATOM 829 O ALA A 55 11.768 5.157 1.945 1.00 0.42 O ATOM 830 CB ALA A 55 9.517 7.718 2.794 1.00 0.35 C ATOM 0 H ALA A 55 8.103 6.957 0.920 1.00 0.29 H new ATOM 0 HA ALA A 55 10.827 7.353 1.167 1.00 0.33 H new ATOM 0 HB1 ALA A 55 10.326 7.945 3.488 1.00 0.35 H new ATOM 0 HB2 ALA A 55 9.142 8.644 2.359 1.00 0.35 H new ATOM 0 HB3 ALA A 55 8.711 7.216 3.328 1.00 0.35 H new ATOM 836 N THR A 56 9.816 4.803 3.003 1.00 0.34 N ATOM 837 CA THR A 56 10.265 3.564 3.604 1.00 0.37 C ATOM 838 C THR A 56 10.627 2.519 2.544 1.00 0.34 C ATOM 839 O THR A 56 11.771 2.083 2.460 1.00 0.41 O ATOM 840 CB THR A 56 9.221 2.998 4.608 1.00 0.38 C ATOM 841 OG1 THR A 56 9.620 1.702 5.073 1.00 0.41 O ATOM 842 CG2 THR A 56 7.831 2.914 3.990 1.00 0.36 C ATOM 0 H THR A 56 8.849 5.053 3.211 1.00 0.34 H new ATOM 0 HA THR A 56 11.171 3.796 4.165 1.00 0.37 H new ATOM 0 HB THR A 56 9.178 3.688 5.451 1.00 0.38 H new ATOM 0 HG1 THR A 56 10.594 1.618 5.011 1.00 0.41 H new ATOM 0 HG21 THR A 56 7.130 2.514 4.723 1.00 0.36 H new ATOM 0 HG22 THR A 56 7.508 3.909 3.685 1.00 0.36 H new ATOM 0 HG23 THR A 56 7.859 2.259 3.119 1.00 0.36 H new ATOM 850 N CYS A 57 9.690 2.185 1.682 1.00 0.30 N ATOM 851 CA CYS A 57 9.847 1.019 0.826 1.00 0.33 C ATOM 852 C CYS A 57 10.801 1.326 -0.330 1.00 0.43 C ATOM 853 O CYS A 57 11.842 0.680 -0.486 1.00 0.61 O ATOM 854 CB CYS A 57 8.470 0.583 0.308 1.00 0.34 C ATOM 855 SG CYS A 57 8.355 -1.142 -0.284 1.00 0.56 S ATOM 0 H CYS A 57 8.817 2.697 1.553 1.00 0.30 H new ATOM 0 HA CYS A 57 10.282 0.201 1.401 1.00 0.33 H new ATOM 0 HB2 CYS A 57 7.741 0.723 1.106 1.00 0.34 H new ATOM 0 HB3 CYS A 57 8.182 1.247 -0.507 1.00 0.34 H new ATOM 860 N VAL A 58 10.477 2.360 -1.094 1.00 0.37 N ATOM 861 CA VAL A 58 11.200 2.664 -2.321 1.00 0.46 C ATOM 862 C VAL A 58 12.583 3.274 -2.060 1.00 0.54 C ATOM 863 O VAL A 58 13.544 2.923 -2.742 1.00 0.62 O ATOM 864 CB VAL A 58 10.379 3.602 -3.242 1.00 0.46 C ATOM 865 CG1 VAL A 58 11.192 4.036 -4.452 1.00 0.58 C ATOM 866 CG2 VAL A 58 9.093 2.918 -3.687 1.00 0.47 C ATOM 0 H VAL A 58 9.715 3.005 -0.884 1.00 0.37 H new ATOM 0 HA VAL A 58 11.350 1.709 -2.824 1.00 0.46 H new ATOM 0 HB VAL A 58 10.124 4.494 -2.670 1.00 0.46 H new ATOM 0 HG11 VAL A 58 10.589 4.693 -5.079 1.00 0.58 H new ATOM 0 HG12 VAL A 58 12.083 4.569 -4.120 1.00 0.58 H new ATOM 0 HG13 VAL A 58 11.487 3.158 -5.026 1.00 0.58 H new ATOM 0 HG21 VAL A 58 8.528 3.590 -4.333 1.00 0.47 H new ATOM 0 HG22 VAL A 58 9.336 2.007 -4.235 1.00 0.47 H new ATOM 0 HG23 VAL A 58 8.493 2.666 -2.812 1.00 0.47 H new ATOM 876 N THR A 59 12.711 4.173 -1.084 1.00 0.56 N ATOM 877 CA THR A 59 13.979 4.865 -0.920 1.00 0.70 C ATOM 878 C THR A 59 14.880 4.256 0.146 1.00 0.78 C ATOM 879 O THR A 59 16.104 4.356 0.050 1.00 0.95 O ATOM 880 CB THR A 59 13.811 6.358 -0.666 1.00 0.91 C ATOM 881 OG1 THR A 59 12.612 6.634 0.058 1.00 1.11 O ATOM 882 CG2 THR A 59 13.818 7.127 -1.978 1.00 0.99 C ATOM 0 H THR A 59 11.980 4.429 -0.420 1.00 0.56 H new ATOM 0 HA THR A 59 14.477 4.733 -1.881 1.00 0.70 H new ATOM 0 HB THR A 59 14.655 6.685 -0.058 1.00 0.91 H new ATOM 0 HG1 THR A 59 12.481 5.950 0.748 1.00 1.11 H new ATOM 0 HG21 THR A 59 13.697 8.191 -1.777 1.00 0.99 H new ATOM 0 HG22 THR A 59 14.764 6.960 -2.492 1.00 0.99 H new ATOM 0 HG23 THR A 59 12.998 6.781 -2.607 1.00 0.99 H new ATOM 890 N ALA A 60 14.302 3.635 1.159 1.00 0.74 N ATOM 891 CA ALA A 60 15.121 2.940 2.142 1.00 0.91 C ATOM 892 C ALA A 60 15.591 1.610 1.570 1.00 0.96 C ATOM 893 O ALA A 60 16.631 1.089 1.974 1.00 1.14 O ATOM 894 CB ALA A 60 14.382 2.753 3.455 1.00 1.09 C ATOM 0 H ALA A 60 13.296 3.596 1.323 1.00 0.74 H new ATOM 0 HA ALA A 60 15.995 3.553 2.362 1.00 0.91 H new ATOM 0 HB1 ALA A 60 15.025 2.231 4.163 1.00 1.09 H new ATOM 0 HB2 ALA A 60 14.110 3.727 3.862 1.00 1.09 H new ATOM 0 HB3 ALA A 60 13.479 2.167 3.284 1.00 1.09 H new ATOM 900 N GLU A 61 14.820 1.092 0.610 1.00 0.97 N ATOM 901 CA GLU A 61 15.214 -0.061 -0.194 1.00 1.21 C ATOM 902 C GLU A 61 15.434 -1.324 0.638 1.00 1.48 C ATOM 903 O GLU A 61 16.559 -1.539 1.130 1.00 2.04 O ATOM 904 CB GLU A 61 16.466 0.273 -0.998 1.00 1.34 C ATOM 905 CG GLU A 61 16.237 1.341 -2.052 1.00 1.55 C ATOM 906 CD GLU A 61 17.435 1.532 -2.955 1.00 2.21 C ATOM 907 OE1 GLU A 61 17.761 0.599 -3.720 1.00 2.51 O ATOM 908 OE2 GLU A 61 18.053 2.617 -2.912 1.00 2.69 O ATOM 909 OXT GLU A 61 14.489 -2.129 0.739 1.00 1.82 O ATOM 0 H GLU A 61 13.901 1.465 0.370 1.00 0.97 H new ATOM 0 HA GLU A 61 14.387 -0.278 -0.870 1.00 1.21 H new ATOM 0 HB2 GLU A 61 17.248 0.607 -0.317 1.00 1.34 H new ATOM 0 HB3 GLU A 61 16.831 -0.633 -1.482 1.00 1.34 H new ATOM 0 HG2 GLU A 61 15.371 1.071 -2.656 1.00 1.55 H new ATOM 0 HG3 GLU A 61 16.002 2.286 -1.562 1.00 1.55 H new TER 916 GLU A 61