USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 372 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: B 26 THR OG1 : rot -68:sc= -0.0897 USER MOD Set 1.2: B 28 LYS NZ :NH3+ 140:sc= 1.6 (180deg=0.0316) USER MOD Set 2.1: A 5 GLN : amide:sc= -10.9! C(o=-11!,f=-17!) USER MOD Set 2.2: A 15 GLN : amide:sc= -0.305 K(o=-11,f=-17!) USER MOD Set 3.1: A 12 SER OG : rot -110:sc= 1.2! USER MOD Set 3.2: A 14 TYR OH : rot 180:sc= 0.436 USER MOD Set 3.3: B 1 PHE N :NH3+ 137:sc= -0.93 (180deg=-3.93!) USER MOD Single : A 1 GLY N :NH3+ -137:sc= -0.764! (180deg=-2.55!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -168:sc= -1.25! USER MOD Single : A 18 ASN : amide:sc= 1.18 K(o=1.2,f=-0.0056) USER MOD Single : A 19 TYR OH : rot -72:sc= -0.0205 USER MOD Single : A 21 ASN :FLIP amide:sc= -1.13 F(o=-2.1!,f=-1.1) USER MOD Single : B 3 ASN : amide:sc= -10.6! C(o=-11!,f=-22!) USER MOD Single : B 4 GLN : amide:sc= 0.784 K(o=0.78,f=-0.12) USER MOD Single : B 5 HIS : no HE2:sc= -7.05! C(o=-7.1!,f=-7.6!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.341 USER MOD Single : B 10 HIS : no HE2:sc= -0.265 K(o=-0.27,f=-4.5!) USER MOD Single : B 16 TYR OH : rot 141:sc= 0.0893 USER MOD Single : B 25 TYR OH : rot 35:sc= -0.486 USER MOD Single : B 29 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.352 -6.343 -8.690 1.00 1.41 N ATOM 2 CA GLY A 1 6.220 -5.115 -8.498 1.00 0.42 C ATOM 3 C GLY A 1 5.753 -4.157 -7.370 1.00 0.63 C ATOM 4 O GLY A 1 6.404 -3.993 -6.365 1.00 0.61 O ATOM 0 H1 GLY A 1 5.957 -7.178 -8.826 1.00 1.41 H new ATOM 0 H2 GLY A 1 4.755 -6.481 -7.850 1.00 1.41 H new ATOM 0 H3 GLY A 1 4.747 -6.214 -9.526 1.00 1.41 H new ATOM 0 HA2 GLY A 1 7.239 -5.438 -8.283 1.00 0.42 H new ATOM 0 HA3 GLY A 1 6.253 -4.560 -9.436 1.00 0.42 H new ATOM 10 N ILE A 2 4.621 -3.518 -7.545 1.00 0.95 N ATOM 11 CA ILE A 2 4.092 -2.563 -6.491 1.00 1.25 C ATOM 12 C ILE A 2 4.129 -3.104 -5.016 1.00 0.86 C ATOM 13 O ILE A 2 4.672 -2.466 -4.131 1.00 0.79 O ATOM 14 CB ILE A 2 2.643 -2.183 -6.965 1.00 1.80 C ATOM 15 CG1 ILE A 2 2.189 -0.792 -6.420 1.00 2.69 C ATOM 16 CG2 ILE A 2 1.591 -3.240 -6.576 1.00 1.69 C ATOM 17 CD1 ILE A 2 2.455 -0.589 -4.906 1.00 2.96 C ATOM 0 H ILE A 2 4.031 -3.610 -8.372 1.00 0.95 H new ATOM 0 HA ILE A 2 4.746 -1.693 -6.422 1.00 1.25 H new ATOM 0 HB ILE A 2 2.705 -2.139 -8.052 1.00 1.80 H new ATOM 0 HG12 ILE A 2 2.704 -0.010 -6.977 1.00 2.69 H new ATOM 0 HG13 ILE A 2 1.123 -0.669 -6.611 1.00 2.69 H new ATOM 0 HG21 ILE A 2 0.610 -2.924 -6.929 1.00 1.69 H new ATOM 0 HG22 ILE A 2 1.850 -4.196 -7.031 1.00 1.69 H new ATOM 0 HG23 ILE A 2 1.568 -3.349 -5.492 1.00 1.69 H new ATOM 0 HD11 ILE A 2 2.112 0.401 -4.606 1.00 2.96 H new ATOM 0 HD12 ILE A 2 1.917 -1.348 -4.337 1.00 2.96 H new ATOM 0 HD13 ILE A 2 3.523 -0.678 -4.709 1.00 2.96 H new ATOM 29 N VAL A 3 3.571 -4.253 -4.741 1.00 0.75 N ATOM 30 CA VAL A 3 3.635 -4.725 -3.320 1.00 0.60 C ATOM 31 C VAL A 3 5.086 -4.879 -2.862 1.00 0.23 C ATOM 32 O VAL A 3 5.436 -4.236 -1.887 1.00 0.16 O ATOM 33 CB VAL A 3 2.805 -6.062 -3.216 1.00 0.84 C ATOM 34 CG1 VAL A 3 3.269 -7.173 -4.166 1.00 1.22 C ATOM 35 CG2 VAL A 3 2.893 -6.581 -1.775 1.00 1.19 C ATOM 0 H VAL A 3 3.093 -4.865 -5.403 1.00 0.75 H new ATOM 0 HA VAL A 3 3.195 -3.991 -2.645 1.00 0.60 H new ATOM 0 HB VAL A 3 1.785 -5.814 -3.508 1.00 0.84 H new ATOM 0 HG11 VAL A 3 2.644 -8.055 -4.027 1.00 1.22 H new ATOM 0 HG12 VAL A 3 3.187 -6.828 -5.197 1.00 1.22 H new ATOM 0 HG13 VAL A 3 4.307 -7.427 -3.950 1.00 1.22 H new ATOM 0 HG21 VAL A 3 2.324 -7.506 -1.686 1.00 1.19 H new ATOM 0 HG22 VAL A 3 3.936 -6.771 -1.520 1.00 1.19 H new ATOM 0 HG23 VAL A 3 2.482 -5.835 -1.094 1.00 1.19 H new ATOM 45 N GLU A 4 5.873 -5.689 -3.513 1.00 0.20 N ATOM 46 CA GLU A 4 7.309 -5.853 -3.122 1.00 0.42 C ATOM 47 C GLU A 4 7.888 -4.433 -2.804 1.00 0.59 C ATOM 48 O GLU A 4 8.551 -4.180 -1.812 1.00 0.87 O ATOM 49 CB GLU A 4 8.067 -6.497 -4.306 1.00 0.43 C ATOM 50 CG GLU A 4 7.254 -7.677 -4.958 1.00 1.54 C ATOM 51 CD GLU A 4 6.532 -7.260 -6.211 1.00 1.28 C ATOM 52 OE1 GLU A 4 5.462 -6.674 -6.169 1.00 2.18 O ATOM 53 OE2 GLU A 4 7.085 -7.532 -7.257 1.00 0.84 O ATOM 0 H GLU A 4 5.582 -6.254 -4.311 1.00 0.20 H new ATOM 0 HA GLU A 4 7.415 -6.492 -2.245 1.00 0.42 H new ATOM 0 HB2 GLU A 4 8.272 -5.738 -5.061 1.00 0.43 H new ATOM 0 HB3 GLU A 4 9.031 -6.870 -3.959 1.00 0.43 H new ATOM 0 HG2 GLU A 4 7.934 -8.497 -5.191 1.00 1.54 H new ATOM 0 HG3 GLU A 4 6.531 -8.058 -4.236 1.00 1.54 H new ATOM 60 N GLN A 5 7.569 -3.539 -3.709 1.00 0.63 N ATOM 61 CA GLN A 5 7.987 -2.116 -3.653 1.00 0.92 C ATOM 62 C GLN A 5 7.604 -1.476 -2.298 1.00 0.80 C ATOM 63 O GLN A 5 8.440 -0.889 -1.628 1.00 0.87 O ATOM 64 CB GLN A 5 7.387 -1.571 -5.034 1.00 1.18 C ATOM 65 CG GLN A 5 7.788 -0.086 -5.331 1.00 1.31 C ATOM 66 CD GLN A 5 7.024 0.823 -4.421 1.00 1.34 C ATOM 67 OE1 GLN A 5 7.111 2.027 -4.421 1.00 1.83 O ATOM 68 NE2 GLN A 5 6.223 0.276 -3.600 1.00 1.97 N ATOM 0 H GLN A 5 7.003 -3.761 -4.528 1.00 0.63 H new ATOM 0 HA GLN A 5 9.050 -1.875 -3.625 1.00 0.92 H new ATOM 0 HB2 GLN A 5 7.733 -2.205 -5.850 1.00 1.18 H new ATOM 0 HB3 GLN A 5 6.300 -1.650 -5.008 1.00 1.18 H new ATOM 0 HG2 GLN A 5 8.859 0.050 -5.184 1.00 1.31 H new ATOM 0 HG3 GLN A 5 7.575 0.159 -6.372 1.00 1.31 H new ATOM 0 HE21 GLN A 5 6.130 -0.739 -3.578 1.00 1.97 H new ATOM 0 HE22 GLN A 5 5.674 0.852 -2.963 1.00 1.97 H new ATOM 77 N CYS A 6 6.379 -1.587 -1.885 1.00 0.68 N ATOM 78 CA CYS A 6 6.027 -0.970 -0.566 1.00 0.66 C ATOM 79 C CYS A 6 6.601 -1.818 0.576 1.00 0.56 C ATOM 80 O CYS A 6 7.264 -1.297 1.457 1.00 0.98 O ATOM 81 CB CYS A 6 4.490 -0.848 -0.551 1.00 0.67 C ATOM 82 SG CYS A 6 3.804 0.383 -1.687 1.00 1.15 S ATOM 0 H CYS A 6 5.622 -2.060 -2.378 1.00 0.68 H new ATOM 0 HA CYS A 6 6.460 0.020 -0.425 1.00 0.66 H new ATOM 0 HB2 CYS A 6 4.062 -1.821 -0.793 1.00 0.67 H new ATOM 0 HB3 CYS A 6 4.171 -0.602 0.462 1.00 0.67 H new ATOM 87 N CYS A 7 6.370 -3.091 0.542 1.00 0.45 N ATOM 88 CA CYS A 7 6.893 -3.987 1.609 1.00 0.61 C ATOM 89 C CYS A 7 8.404 -3.782 1.911 1.00 0.89 C ATOM 90 O CYS A 7 8.764 -3.532 3.042 1.00 1.05 O ATOM 91 CB CYS A 7 6.575 -5.408 1.156 1.00 0.52 C ATOM 92 SG CYS A 7 7.267 -6.727 2.189 1.00 0.65 S ATOM 0 H CYS A 7 5.834 -3.561 -0.188 1.00 0.45 H new ATOM 0 HA CYS A 7 6.414 -3.757 2.561 1.00 0.61 H new ATOM 0 HB2 CYS A 7 5.492 -5.527 1.122 1.00 0.52 H new ATOM 0 HB3 CYS A 7 6.942 -5.537 0.138 1.00 0.52 H new ATOM 97 N THR A 8 9.259 -3.881 0.922 1.00 1.03 N ATOM 98 CA THR A 8 10.749 -3.685 1.174 1.00 1.38 C ATOM 99 C THR A 8 11.523 -2.728 0.233 1.00 1.41 C ATOM 100 O THR A 8 12.732 -2.785 0.181 1.00 2.02 O ATOM 101 CB THR A 8 11.482 -5.040 1.109 1.00 2.30 C ATOM 102 OG1 THR A 8 10.751 -5.950 1.907 1.00 2.80 O ATOM 103 CG2 THR A 8 12.738 -5.044 1.969 1.00 3.38 C ATOM 0 H THR A 8 9.007 -4.087 -0.045 1.00 1.03 H new ATOM 0 HA THR A 8 10.752 -3.215 2.157 1.00 1.38 H new ATOM 0 HB THR A 8 11.633 -5.250 0.050 1.00 2.30 H new ATOM 0 HG1 THR A 8 11.189 -6.827 1.888 1.00 2.80 H new ATOM 0 HG21 THR A 8 13.226 -6.016 1.896 1.00 3.38 H new ATOM 0 HG22 THR A 8 13.420 -4.269 1.620 1.00 3.38 H new ATOM 0 HG23 THR A 8 12.469 -4.850 3.007 1.00 3.38 H new ATOM 111 N SER A 9 10.895 -1.855 -0.517 1.00 1.21 N ATOM 112 CA SER A 9 11.682 -0.936 -1.410 1.00 1.56 C ATOM 113 C SER A 9 11.761 0.540 -0.983 1.00 1.95 C ATOM 114 O SER A 9 12.875 1.018 -0.961 1.00 3.34 O ATOM 115 CB SER A 9 11.141 -0.929 -2.847 1.00 1.48 C ATOM 116 OG SER A 9 11.073 -2.306 -3.213 1.00 1.75 O ATOM 0 H SER A 9 9.883 -1.736 -0.553 1.00 1.21 H new ATOM 0 HA SER A 9 12.682 -1.364 -1.332 1.00 1.56 H new ATOM 0 HB2 SER A 9 10.160 -0.456 -2.899 1.00 1.48 H new ATOM 0 HB3 SER A 9 11.799 -0.373 -3.515 1.00 1.48 H new ATOM 0 HG SER A 9 10.917 -2.381 -4.178 1.00 1.75 H new ATOM 122 N ILE A 10 10.600 1.119 -0.689 1.00 1.06 N ATOM 123 CA ILE A 10 10.162 2.526 -0.231 1.00 1.19 C ATOM 124 C ILE A 10 8.932 3.140 -0.967 1.00 1.38 C ATOM 125 O ILE A 10 8.957 3.522 -2.121 1.00 2.01 O ATOM 126 CB ILE A 10 11.394 3.378 -0.350 1.00 1.57 C ATOM 127 CG1 ILE A 10 12.020 3.552 1.059 1.00 1.31 C ATOM 128 CG2 ILE A 10 11.281 4.741 -0.959 1.00 2.07 C ATOM 129 CD1 ILE A 10 12.195 2.203 1.755 1.00 1.20 C ATOM 0 H ILE A 10 9.763 0.541 -0.768 1.00 1.06 H new ATOM 0 HA ILE A 10 9.783 2.467 0.789 1.00 1.19 H new ATOM 0 HB ILE A 10 11.999 2.818 -1.063 1.00 1.57 H new ATOM 0 HG12 ILE A 10 12.987 4.048 0.972 1.00 1.31 H new ATOM 0 HG13 ILE A 10 11.384 4.198 1.665 1.00 1.31 H new ATOM 0 HG21 ILE A 10 12.261 5.218 -0.967 1.00 2.07 H new ATOM 0 HG22 ILE A 10 10.911 4.654 -1.981 1.00 2.07 H new ATOM 0 HG23 ILE A 10 10.588 5.345 -0.373 1.00 2.07 H new ATOM 0 HD11 ILE A 10 12.636 2.356 2.740 1.00 1.20 H new ATOM 0 HD12 ILE A 10 11.224 1.721 1.863 1.00 1.20 H new ATOM 0 HD13 ILE A 10 12.851 1.568 1.159 1.00 1.20 H new ATOM 141 N CYS A 11 7.841 3.226 -0.249 1.00 0.98 N ATOM 142 CA CYS A 11 6.556 3.791 -0.806 1.00 1.19 C ATOM 143 C CYS A 11 5.703 4.693 0.148 1.00 0.92 C ATOM 144 O CYS A 11 6.032 4.902 1.300 1.00 1.28 O ATOM 145 CB CYS A 11 5.824 2.554 -1.308 1.00 1.62 C ATOM 146 SG CYS A 11 4.147 2.147 -0.764 1.00 1.02 S ATOM 0 H CYS A 11 7.778 2.923 0.723 1.00 0.98 H new ATOM 0 HA CYS A 11 6.766 4.524 -1.585 1.00 1.19 H new ATOM 0 HB2 CYS A 11 5.793 2.626 -2.395 1.00 1.62 H new ATOM 0 HB3 CYS A 11 6.451 1.697 -1.063 1.00 1.62 H new ATOM 151 N SER A 12 4.615 5.239 -0.339 1.00 0.73 N ATOM 152 CA SER A 12 3.718 6.121 0.470 1.00 0.75 C ATOM 153 C SER A 12 2.249 6.069 -0.026 1.00 0.75 C ATOM 154 O SER A 12 1.779 5.218 -0.756 1.00 0.75 O ATOM 155 CB SER A 12 4.391 7.572 0.399 1.00 1.04 C ATOM 156 OG SER A 12 3.421 8.610 0.161 1.00 1.00 O ATOM 0 H SER A 12 4.302 5.103 -1.300 1.00 0.73 H new ATOM 0 HA SER A 12 3.634 5.797 1.507 1.00 0.75 H new ATOM 0 HB2 SER A 12 4.915 7.774 1.333 1.00 1.04 H new ATOM 0 HB3 SER A 12 5.138 7.586 -0.395 1.00 1.04 H new ATOM 0 HG SER A 12 3.545 8.973 -0.741 1.00 1.00 H new ATOM 162 N LEU A 13 1.520 7.031 0.413 1.00 0.82 N ATOM 163 CA LEU A 13 0.085 7.156 0.046 1.00 1.00 C ATOM 164 C LEU A 13 -0.064 7.114 -1.500 1.00 0.73 C ATOM 165 O LEU A 13 -1.011 6.577 -2.017 1.00 0.40 O ATOM 166 CB LEU A 13 -0.457 8.486 0.710 1.00 1.43 C ATOM 167 CG LEU A 13 0.111 9.801 0.145 1.00 0.54 C ATOM 168 CD1 LEU A 13 -0.751 10.180 -1.048 1.00 1.85 C ATOM 169 CD2 LEU A 13 -0.117 10.916 1.171 1.00 0.70 C ATOM 0 H LEU A 13 1.861 7.766 1.033 1.00 0.82 H new ATOM 0 HA LEU A 13 -0.515 6.326 0.420 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -1.542 8.506 0.604 1.00 1.43 H new ATOM 0 HB3 LEU A 13 -0.242 8.449 1.778 1.00 1.43 H new ATOM 0 HG LEU A 13 1.166 9.681 -0.100 1.00 0.54 H new ATOM 0 HD11 LEU A 13 -0.383 11.110 -1.482 1.00 1.85 H new ATOM 0 HD12 LEU A 13 -0.706 9.388 -1.796 1.00 1.85 H new ATOM 0 HD13 LEU A 13 -1.783 10.314 -0.723 1.00 1.85 H new ATOM 0 HD21 LEU A 13 0.281 11.854 0.784 1.00 0.70 H new ATOM 0 HD22 LEU A 13 -1.185 11.025 1.359 1.00 0.70 H new ATOM 0 HD23 LEU A 13 0.391 10.663 2.102 1.00 0.70 H new ATOM 181 N TYR A 14 0.909 7.657 -2.185 1.00 0.96 N ATOM 182 CA TYR A 14 0.920 7.705 -3.701 1.00 0.88 C ATOM 183 C TYR A 14 0.731 6.279 -4.171 1.00 0.69 C ATOM 184 O TYR A 14 -0.009 5.956 -5.081 1.00 0.59 O ATOM 185 CB TYR A 14 2.284 8.281 -4.186 1.00 1.08 C ATOM 186 CG TYR A 14 2.588 9.497 -3.330 1.00 1.47 C ATOM 187 CD1 TYR A 14 1.630 10.472 -3.172 1.00 1.56 C ATOM 188 CD2 TYR A 14 3.796 9.621 -2.689 1.00 2.10 C ATOM 189 CE1 TYR A 14 1.870 11.560 -2.375 1.00 2.17 C ATOM 190 CE2 TYR A 14 4.032 10.717 -1.888 1.00 2.50 C ATOM 191 CZ TYR A 14 3.068 11.679 -1.731 1.00 2.50 C ATOM 192 OH TYR A 14 3.303 12.739 -0.894 1.00 3.09 O ATOM 0 H TYR A 14 1.727 8.086 -1.753 1.00 0.96 H new ATOM 0 HA TYR A 14 0.133 8.345 -4.101 1.00 0.88 H new ATOM 0 HB2 TYR A 14 3.073 7.535 -4.089 1.00 1.08 H new ATOM 0 HB3 TYR A 14 2.233 8.555 -5.240 1.00 1.08 H new ATOM 0 HD1 TYR A 14 0.682 10.379 -3.680 1.00 1.56 H new ATOM 0 HD2 TYR A 14 4.556 8.864 -2.812 1.00 2.10 H new ATOM 0 HE1 TYR A 14 1.114 12.322 -2.256 1.00 2.17 H new ATOM 0 HE2 TYR A 14 4.981 10.819 -1.382 1.00 2.50 H new ATOM 0 HH TYR A 14 4.205 12.666 -0.519 1.00 3.09 H new ATOM 202 N GLN A 15 1.460 5.435 -3.499 1.00 0.68 N ATOM 203 CA GLN A 15 1.374 4.006 -3.824 1.00 0.49 C ATOM 204 C GLN A 15 -0.053 3.656 -3.462 1.00 0.42 C ATOM 205 O GLN A 15 -0.775 3.300 -4.359 1.00 0.32 O ATOM 206 CB GLN A 15 2.353 3.232 -2.983 1.00 0.63 C ATOM 207 CG GLN A 15 3.666 3.184 -3.753 1.00 0.89 C ATOM 208 CD GLN A 15 4.463 4.459 -3.609 1.00 1.48 C ATOM 209 OE1 GLN A 15 4.069 5.495 -3.113 1.00 2.68 O ATOM 210 NE2 GLN A 15 5.654 4.443 -4.043 1.00 1.48 N ATOM 0 H GLN A 15 2.104 5.680 -2.747 1.00 0.68 H new ATOM 0 HA GLN A 15 1.612 3.774 -4.862 1.00 0.49 H new ATOM 0 HB2 GLN A 15 2.492 3.712 -2.014 1.00 0.63 H new ATOM 0 HB3 GLN A 15 1.983 2.225 -2.790 1.00 0.63 H new ATOM 0 HG2 GLN A 15 4.262 2.344 -3.398 1.00 0.89 H new ATOM 0 HG3 GLN A 15 3.459 3.005 -4.808 1.00 0.89 H new ATOM 0 HE21 GLN A 15 6.031 3.596 -4.468 1.00 1.48 H new ATOM 0 HE22 GLN A 15 6.236 5.277 -3.967 1.00 1.48 H new ATOM 219 N LEU A 16 -0.438 3.771 -2.216 1.00 0.44 N ATOM 220 CA LEU A 16 -1.857 3.423 -1.867 1.00 0.31 C ATOM 221 C LEU A 16 -2.878 3.849 -2.972 1.00 0.23 C ATOM 222 O LEU A 16 -3.749 3.079 -3.307 1.00 0.23 O ATOM 223 CB LEU A 16 -2.164 4.061 -0.472 1.00 0.45 C ATOM 224 CG LEU A 16 -1.455 3.191 0.605 1.00 0.80 C ATOM 225 CD1 LEU A 16 0.031 3.470 0.774 1.00 1.52 C ATOM 226 CD2 LEU A 16 -2.109 3.387 1.940 1.00 0.88 C ATOM 0 H LEU A 16 0.148 4.082 -1.441 1.00 0.44 H new ATOM 0 HA LEU A 16 -1.970 2.340 -1.811 1.00 0.31 H new ATOM 0 HB2 LEU A 16 -1.804 5.089 -0.433 1.00 0.45 H new ATOM 0 HB3 LEU A 16 -3.239 4.093 -0.293 1.00 0.45 H new ATOM 0 HG LEU A 16 -1.554 2.168 0.243 1.00 0.80 H new ATOM 0 HD11 LEU A 16 0.438 2.817 1.545 1.00 1.52 H new ATOM 0 HD12 LEU A 16 0.546 3.284 -0.169 1.00 1.52 H new ATOM 0 HD13 LEU A 16 0.175 4.510 1.066 1.00 1.52 H new ATOM 0 HD21 LEU A 16 -1.604 2.773 2.686 1.00 0.88 H new ATOM 0 HD22 LEU A 16 -2.042 4.436 2.228 1.00 0.88 H new ATOM 0 HD23 LEU A 16 -3.157 3.094 1.878 1.00 0.88 H new ATOM 238 N GLU A 17 -2.752 5.041 -3.487 1.00 0.30 N ATOM 239 CA GLU A 17 -3.632 5.586 -4.567 1.00 0.33 C ATOM 240 C GLU A 17 -3.544 4.676 -5.835 1.00 0.34 C ATOM 241 O GLU A 17 -4.480 4.053 -6.298 1.00 0.33 O ATOM 242 CB GLU A 17 -3.145 7.035 -4.908 1.00 0.48 C ATOM 243 CG GLU A 17 -3.339 8.061 -3.763 1.00 0.53 C ATOM 244 CD GLU A 17 -2.858 9.425 -4.248 1.00 1.11 C ATOM 245 OE1 GLU A 17 -3.635 10.034 -4.955 1.00 1.42 O ATOM 246 OE2 GLU A 17 -1.744 9.763 -3.892 1.00 2.06 O ATOM 0 H GLU A 17 -2.032 5.698 -3.185 1.00 0.30 H new ATOM 0 HA GLU A 17 -4.670 5.609 -4.234 1.00 0.33 H new ATOM 0 HB2 GLU A 17 -2.088 6.998 -5.171 1.00 0.48 H new ATOM 0 HB3 GLU A 17 -3.680 7.387 -5.790 1.00 0.48 H new ATOM 0 HG2 GLU A 17 -4.389 8.111 -3.473 1.00 0.53 H new ATOM 0 HG3 GLU A 17 -2.778 7.754 -2.880 1.00 0.53 H new ATOM 253 N ASN A 18 -2.354 4.625 -6.366 1.00 0.43 N ATOM 254 CA ASN A 18 -2.027 3.804 -7.601 1.00 0.54 C ATOM 255 C ASN A 18 -2.256 2.290 -7.422 1.00 0.40 C ATOM 256 O ASN A 18 -2.481 1.514 -8.326 1.00 0.35 O ATOM 257 CB ASN A 18 -0.569 4.055 -7.921 1.00 0.77 C ATOM 258 CG ASN A 18 -0.436 5.431 -8.536 1.00 0.56 C ATOM 259 OD1 ASN A 18 -0.478 5.615 -9.724 1.00 0.41 O ATOM 260 ND2 ASN A 18 -0.284 6.468 -7.801 1.00 1.49 N ATOM 0 H ASN A 18 -1.554 5.134 -5.990 1.00 0.43 H new ATOM 0 HA ASN A 18 -2.697 4.112 -8.404 1.00 0.54 H new ATOM 0 HB2 ASN A 18 0.034 3.986 -7.015 1.00 0.77 H new ATOM 0 HB3 ASN A 18 -0.197 3.296 -8.610 1.00 0.77 H new ATOM 0 HD21 ASN A 18 -0.205 7.390 -8.230 1.00 1.49 H new ATOM 0 HD22 ASN A 18 -0.241 6.372 -6.786 1.00 1.49 H new ATOM 267 N TYR A 19 -2.165 1.978 -6.181 1.00 0.40 N ATOM 268 CA TYR A 19 -2.303 0.636 -5.601 1.00 0.45 C ATOM 269 C TYR A 19 -3.565 0.574 -4.709 1.00 0.59 C ATOM 270 O TYR A 19 -3.626 -0.111 -3.703 1.00 1.17 O ATOM 271 CB TYR A 19 -0.929 0.466 -4.891 1.00 0.44 C ATOM 272 CG TYR A 19 -0.752 -0.921 -4.332 1.00 1.64 C ATOM 273 CD1 TYR A 19 -1.081 -2.031 -5.064 1.00 2.23 C ATOM 274 CD2 TYR A 19 -0.237 -1.064 -3.072 1.00 2.99 C ATOM 275 CE1 TYR A 19 -0.898 -3.283 -4.536 1.00 3.51 C ATOM 276 CE2 TYR A 19 -0.052 -2.312 -2.546 1.00 4.18 C ATOM 277 CZ TYR A 19 -0.381 -3.435 -3.273 1.00 4.32 C ATOM 278 OH TYR A 19 -0.190 -4.690 -2.746 1.00 5.65 O ATOM 0 H TYR A 19 -1.979 2.684 -5.469 1.00 0.40 H new ATOM 0 HA TYR A 19 -2.477 -0.190 -6.290 1.00 0.45 H new ATOM 0 HB2 TYR A 19 -0.127 0.677 -5.598 1.00 0.44 H new ATOM 0 HB3 TYR A 19 -0.844 1.195 -4.085 1.00 0.44 H new ATOM 0 HD1 TYR A 19 -1.485 -1.920 -6.059 1.00 2.23 H new ATOM 0 HD2 TYR A 19 0.023 -0.190 -2.493 1.00 2.99 H new ATOM 0 HE1 TYR A 19 -1.162 -4.155 -5.117 1.00 3.51 H new ATOM 0 HE2 TYR A 19 0.356 -2.419 -1.552 1.00 4.18 H new ATOM 0 HH TYR A 19 -1.058 -5.086 -2.521 1.00 5.65 H new ATOM 288 N CYS A 20 -4.548 1.330 -5.122 1.00 0.31 N ATOM 289 CA CYS A 20 -5.828 1.349 -4.361 1.00 0.55 C ATOM 290 C CYS A 20 -6.646 0.145 -4.920 1.00 0.29 C ATOM 291 O CYS A 20 -6.039 -0.881 -5.102 1.00 0.65 O ATOM 292 CB CYS A 20 -6.519 2.703 -4.627 1.00 0.81 C ATOM 293 SG CYS A 20 -8.056 3.064 -3.746 1.00 0.54 S ATOM 0 H CYS A 20 -4.519 1.930 -5.946 1.00 0.31 H new ATOM 0 HA CYS A 20 -5.711 1.253 -3.282 1.00 0.55 H new ATOM 0 HB2 CYS A 20 -5.806 3.493 -4.391 1.00 0.81 H new ATOM 0 HB3 CYS A 20 -6.724 2.768 -5.696 1.00 0.81 H new ATOM 298 N ASN A 21 -7.934 0.282 -5.136 1.00 0.37 N ATOM 299 CA ASN A 21 -8.854 -0.781 -5.694 1.00 0.30 C ATOM 300 C ASN A 21 -8.522 -2.287 -5.834 1.00 0.39 C ATOM 301 O ASN A 21 -7.447 -2.686 -6.203 1.00 1.48 O ATOM 302 CB ASN A 21 -9.268 -0.229 -7.068 1.00 0.51 C ATOM 303 CG ASN A 21 -8.043 0.182 -7.886 1.00 0.69 C ATOM 304 OD1 ASN A 21 -6.870 -0.290 -7.655 1.00 1.08 O flip ATOM 305 ND2 ASN A 21 -8.137 0.976 -8.792 1.00 0.73 N flip ATOM 306 OXT ASN A 21 -9.440 -3.024 -5.560 1.00 0.94 O ATOM 0 H ASN A 21 -8.424 1.153 -4.933 1.00 0.37 H new ATOM 0 HA ASN A 21 -9.579 -0.898 -4.888 1.00 0.30 H new ATOM 0 HB2 ASN A 21 -9.836 -0.985 -7.611 1.00 0.51 H new ATOM 0 HB3 ASN A 21 -9.926 0.630 -6.936 1.00 0.51 H new ATOM 0 HD21 ASN A 21 -9.044 1.384 -9.021 1.00 0.73 H new ATOM 0 HD22 ASN A 21 -7.310 1.239 -9.328 1.00 0.73 H new TER 313 ASN A 21 ATOM 314 N PHE B 1 2.973 11.003 1.089 1.00 2.82 N ATOM 315 CA PHE B 1 3.405 11.889 2.216 1.00 2.52 C ATOM 316 C PHE B 1 4.951 11.882 2.384 1.00 2.47 C ATOM 317 O PHE B 1 5.550 12.737 1.781 1.00 2.92 O ATOM 318 CB PHE B 1 2.667 11.420 3.544 1.00 2.19 C ATOM 319 CG PHE B 1 2.877 9.934 3.896 1.00 1.46 C ATOM 320 CD1 PHE B 1 2.295 8.894 3.185 1.00 1.49 C ATOM 321 CD2 PHE B 1 3.686 9.619 4.965 1.00 1.52 C ATOM 322 CE1 PHE B 1 2.524 7.581 3.538 1.00 1.18 C ATOM 323 CE2 PHE B 1 3.916 8.309 5.317 1.00 1.38 C ATOM 324 CZ PHE B 1 3.335 7.289 4.605 1.00 0.95 C ATOM 0 H1 PHE B 1 2.140 10.453 1.380 1.00 2.82 H new ATOM 0 H2 PHE B 1 2.731 11.586 0.262 1.00 2.82 H new ATOM 0 H3 PHE B 1 3.747 10.354 0.841 1.00 2.82 H new ATOM 0 HA PHE B 1 3.126 12.919 1.996 1.00 2.52 H new ATOM 0 HB2 PHE B 1 3.018 12.031 4.376 1.00 2.19 H new ATOM 0 HB3 PHE B 1 1.599 11.609 3.438 1.00 2.19 H new ATOM 0 HD1 PHE B 1 1.654 9.116 2.344 1.00 1.49 H new ATOM 0 HD2 PHE B 1 4.147 10.412 5.535 1.00 1.52 H new ATOM 0 HE1 PHE B 1 2.065 6.782 2.974 1.00 1.18 H new ATOM 0 HE2 PHE B 1 4.556 8.082 6.157 1.00 1.38 H new ATOM 0 HZ PHE B 1 3.516 6.261 4.884 1.00 0.95 H new ATOM 336 N VAL B 2 5.586 10.999 3.119 1.00 2.16 N ATOM 337 CA VAL B 2 7.103 11.064 3.226 1.00 2.63 C ATOM 338 C VAL B 2 7.706 9.829 2.536 1.00 2.81 C ATOM 339 O VAL B 2 8.533 9.973 1.664 1.00 3.83 O ATOM 340 CB VAL B 2 7.518 11.134 4.751 1.00 2.55 C ATOM 341 CG1 VAL B 2 6.796 12.303 5.429 1.00 3.70 C ATOM 342 CG2 VAL B 2 7.247 9.861 5.576 1.00 1.73 C ATOM 0 H VAL B 2 5.142 10.246 3.644 1.00 2.16 H new ATOM 0 HA VAL B 2 7.484 11.957 2.730 1.00 2.63 H new ATOM 0 HB VAL B 2 8.600 11.262 4.734 1.00 2.55 H new ATOM 0 HG11 VAL B 2 7.084 12.349 6.479 1.00 3.70 H new ATOM 0 HG12 VAL B 2 7.071 13.236 4.936 1.00 3.70 H new ATOM 0 HG13 VAL B 2 5.718 12.158 5.354 1.00 3.70 H new ATOM 0 HG21 VAL B 2 7.569 10.019 6.605 1.00 1.73 H new ATOM 0 HG22 VAL B 2 6.180 9.637 5.560 1.00 1.73 H new ATOM 0 HG23 VAL B 2 7.800 9.025 5.147 1.00 1.73 H new ATOM 352 N ASN B 3 7.228 8.688 2.976 1.00 2.06 N ATOM 353 CA ASN B 3 7.558 7.283 2.545 1.00 2.22 C ATOM 354 C ASN B 3 8.222 6.384 3.638 1.00 1.62 C ATOM 355 O ASN B 3 8.859 6.851 4.558 1.00 1.42 O ATOM 356 CB ASN B 3 8.458 7.400 1.326 1.00 3.16 C ATOM 357 CG ASN B 3 8.631 6.121 0.583 1.00 3.94 C ATOM 358 OD1 ASN B 3 8.916 5.090 1.132 1.00 3.75 O ATOM 359 ND2 ASN B 3 8.477 6.121 -0.692 1.00 5.33 N ATOM 0 H ASN B 3 6.528 8.682 3.717 1.00 2.06 H new ATOM 0 HA ASN B 3 6.620 6.772 2.330 1.00 2.22 H new ATOM 0 HB2 ASN B 3 8.044 8.149 0.651 1.00 3.16 H new ATOM 0 HB3 ASN B 3 9.437 7.762 1.642 1.00 3.16 H new ATOM 0 HD21 ASN B 3 8.597 5.257 -1.220 1.00 5.33 H new ATOM 0 HD22 ASN B 3 8.235 6.985 -1.176 1.00 5.33 H new ATOM 366 N GLN B 4 8.036 5.103 3.500 1.00 1.70 N ATOM 367 CA GLN B 4 8.584 4.061 4.420 1.00 1.23 C ATOM 368 C GLN B 4 8.180 2.682 3.809 1.00 1.29 C ATOM 369 O GLN B 4 8.061 2.547 2.605 1.00 2.50 O ATOM 370 CB GLN B 4 7.971 4.289 5.831 1.00 0.86 C ATOM 371 CG GLN B 4 8.982 3.698 6.877 1.00 0.74 C ATOM 372 CD GLN B 4 10.224 4.552 7.142 1.00 1.71 C ATOM 373 OE1 GLN B 4 11.070 4.186 7.916 1.00 2.51 O ATOM 374 NE2 GLN B 4 10.439 5.680 6.574 1.00 2.12 N ATOM 0 H GLN B 4 7.489 4.710 2.734 1.00 1.70 H new ATOM 0 HA GLN B 4 9.668 4.103 4.526 1.00 1.23 H new ATOM 0 HB2 GLN B 4 7.807 5.351 6.012 1.00 0.86 H new ATOM 0 HB3 GLN B 4 7.001 3.798 5.913 1.00 0.86 H new ATOM 0 HG2 GLN B 4 8.457 3.548 7.820 1.00 0.74 H new ATOM 0 HG3 GLN B 4 9.304 2.716 6.531 1.00 0.74 H new ATOM 0 HE21 GLN B 4 9.764 6.052 5.906 1.00 2.12 H new ATOM 0 HE22 GLN B 4 11.286 6.206 6.790 1.00 2.12 H new ATOM 383 N HIS B 5 7.972 1.707 4.645 1.00 0.21 N ATOM 384 CA HIS B 5 7.583 0.346 4.199 1.00 0.25 C ATOM 385 C HIS B 5 6.189 -0.208 4.589 1.00 0.36 C ATOM 386 O HIS B 5 5.704 -0.052 5.696 1.00 0.59 O ATOM 387 CB HIS B 5 8.588 -0.690 4.697 1.00 0.75 C ATOM 388 CG HIS B 5 9.836 -0.538 3.926 1.00 0.73 C ATOM 389 ND1 HIS B 5 9.892 -0.681 2.660 1.00 0.90 N ATOM 390 CD2 HIS B 5 11.094 -0.241 4.332 1.00 0.92 C ATOM 391 CE1 HIS B 5 11.117 -0.484 2.292 1.00 1.00 C ATOM 392 NE2 HIS B 5 11.903 -0.210 3.301 1.00 1.06 N ATOM 0 H HIS B 5 8.060 1.804 5.657 1.00 0.21 H new ATOM 0 HA HIS B 5 7.557 0.492 3.119 1.00 0.25 H new ATOM 0 HB2 HIS B 5 8.780 -0.551 5.761 1.00 0.75 H new ATOM 0 HB3 HIS B 5 8.187 -1.696 4.575 1.00 0.75 H new ATOM 0 HD1 HIS B 5 9.110 -0.910 2.046 1.00 0.90 H new ATOM 0 HD2 HIS B 5 11.387 -0.057 5.355 1.00 0.92 H new ATOM 0 HE1 HIS B 5 11.453 -0.540 1.267 1.00 1.00 H new ATOM 400 N LEU B 6 5.569 -0.860 3.657 1.00 0.37 N ATOM 401 CA LEU B 6 4.217 -1.463 3.899 1.00 0.71 C ATOM 402 C LEU B 6 4.161 -2.912 3.430 1.00 0.95 C ATOM 403 O LEU B 6 4.009 -3.151 2.251 1.00 2.30 O ATOM 404 CB LEU B 6 3.115 -0.737 3.164 1.00 0.83 C ATOM 405 CG LEU B 6 3.147 0.737 3.463 1.00 0.80 C ATOM 406 CD1 LEU B 6 2.579 1.431 2.241 1.00 1.44 C ATOM 407 CD2 LEU B 6 2.209 0.999 4.636 1.00 0.38 C ATOM 0 H LEU B 6 5.939 -1.009 2.718 1.00 0.37 H new ATOM 0 HA LEU B 6 4.065 -1.386 4.976 1.00 0.71 H new ATOM 0 HB2 LEU B 6 3.222 -0.896 2.091 1.00 0.83 H new ATOM 0 HB3 LEU B 6 2.148 -1.149 3.452 1.00 0.83 H new ATOM 0 HG LEU B 6 4.153 1.085 3.697 1.00 0.80 H new ATOM 0 HD11 LEU B 6 2.578 2.509 2.402 1.00 1.44 H new ATOM 0 HD12 LEU B 6 3.192 1.195 1.371 1.00 1.44 H new ATOM 0 HD13 LEU B 6 1.558 1.089 2.070 1.00 1.44 H new ATOM 0 HD21 LEU B 6 2.213 2.063 4.875 1.00 0.38 H new ATOM 0 HD22 LEU B 6 1.198 0.691 4.369 1.00 0.38 H new ATOM 0 HD23 LEU B 6 2.544 0.431 5.504 1.00 0.38 H new ATOM 419 N CYS B 7 4.291 -3.862 4.302 1.00 0.62 N ATOM 420 CA CYS B 7 4.222 -5.260 3.853 1.00 0.50 C ATOM 421 C CYS B 7 2.895 -5.842 4.362 1.00 0.73 C ATOM 422 O CYS B 7 2.170 -5.118 5.021 1.00 1.56 O ATOM 423 CB CYS B 7 5.423 -6.025 4.400 1.00 0.68 C ATOM 424 SG CYS B 7 5.766 -7.443 3.337 1.00 1.49 S ATOM 0 H CYS B 7 4.441 -3.727 5.302 1.00 0.62 H new ATOM 0 HA CYS B 7 4.254 -5.337 2.766 1.00 0.50 H new ATOM 0 HB2 CYS B 7 6.294 -5.372 4.445 1.00 0.68 H new ATOM 0 HB3 CYS B 7 5.222 -6.360 5.418 1.00 0.68 H new ATOM 429 N GLY B 8 2.616 -7.084 4.058 1.00 0.99 N ATOM 430 CA GLY B 8 1.325 -7.772 4.495 1.00 1.19 C ATOM 431 C GLY B 8 0.330 -6.884 5.262 1.00 0.96 C ATOM 432 O GLY B 8 -0.521 -6.266 4.661 1.00 1.20 O ATOM 0 H GLY B 8 3.236 -7.680 3.510 1.00 0.99 H new ATOM 0 HA2 GLY B 8 0.826 -8.166 3.610 1.00 1.19 H new ATOM 0 HA3 GLY B 8 1.583 -8.625 5.122 1.00 1.19 H new ATOM 436 N SER B 9 0.492 -6.833 6.553 1.00 0.63 N ATOM 437 CA SER B 9 -0.405 -6.005 7.448 1.00 0.45 C ATOM 438 C SER B 9 -0.416 -4.501 7.164 1.00 0.34 C ATOM 439 O SER B 9 -1.375 -3.956 6.667 1.00 0.10 O ATOM 440 CB SER B 9 0.024 -6.219 8.911 1.00 0.69 C ATOM 441 OG SER B 9 1.444 -5.996 8.912 1.00 1.97 O ATOM 0 H SER B 9 1.224 -7.339 7.051 1.00 0.63 H new ATOM 0 HA SER B 9 -1.418 -6.353 7.245 1.00 0.45 H new ATOM 0 HB2 SER B 9 -0.486 -5.525 9.579 1.00 0.69 H new ATOM 0 HB3 SER B 9 -0.219 -7.226 9.252 1.00 0.69 H new ATOM 0 HG SER B 9 1.793 -6.114 9.820 1.00 1.97 H new ATOM 447 N HIS B 10 0.676 -3.857 7.475 1.00 0.54 N ATOM 448 CA HIS B 10 0.844 -2.388 7.281 1.00 0.46 C ATOM 449 C HIS B 10 0.187 -1.939 5.966 1.00 0.27 C ATOM 450 O HIS B 10 -0.541 -0.970 5.874 1.00 0.14 O ATOM 451 CB HIS B 10 2.381 -2.110 7.314 1.00 0.76 C ATOM 452 CG HIS B 10 2.648 -0.753 7.954 1.00 0.45 C ATOM 453 ND1 HIS B 10 3.628 0.047 7.687 1.00 0.72 N ATOM 454 CD2 HIS B 10 1.935 -0.102 8.939 1.00 0.58 C ATOM 455 CE1 HIS B 10 3.534 1.104 8.439 1.00 0.87 C ATOM 456 NE2 HIS B 10 2.497 1.051 9.231 1.00 0.98 N ATOM 0 H HIS B 10 1.496 -4.313 7.875 1.00 0.54 H new ATOM 0 HA HIS B 10 0.350 -1.815 8.065 1.00 0.46 H new ATOM 0 HB2 HIS B 10 2.889 -2.893 7.876 1.00 0.76 H new ATOM 0 HB3 HIS B 10 2.785 -2.131 6.302 1.00 0.76 H new ATOM 0 HD1 HIS B 10 4.359 -0.124 6.996 1.00 0.72 H new ATOM 0 HD2 HIS B 10 1.040 -0.486 9.406 1.00 0.58 H new ATOM 0 HE1 HIS B 10 4.231 1.928 8.412 1.00 0.87 H new ATOM 464 N LEU B 11 0.496 -2.738 4.988 1.00 0.42 N ATOM 465 CA LEU B 11 -0.006 -2.527 3.610 1.00 0.56 C ATOM 466 C LEU B 11 -1.531 -2.677 3.527 1.00 0.55 C ATOM 467 O LEU B 11 -2.209 -1.714 3.203 1.00 0.59 O ATOM 468 CB LEU B 11 0.749 -3.555 2.740 1.00 0.73 C ATOM 469 CG LEU B 11 0.537 -3.244 1.271 1.00 0.93 C ATOM 470 CD1 LEU B 11 1.578 -4.008 0.459 1.00 1.07 C ATOM 471 CD2 LEU B 11 -0.800 -3.806 0.809 1.00 1.06 C ATOM 0 H LEU B 11 1.096 -3.556 5.093 1.00 0.42 H new ATOM 0 HA LEU B 11 0.180 -1.512 3.260 1.00 0.56 H new ATOM 0 HB2 LEU B 11 1.813 -3.532 2.976 1.00 0.73 H new ATOM 0 HB3 LEU B 11 0.395 -4.562 2.962 1.00 0.73 H new ATOM 0 HG LEU B 11 0.593 -2.164 1.138 1.00 0.93 H new ATOM 0 HD11 LEU B 11 1.440 -3.796 -0.601 1.00 1.07 H new ATOM 0 HD12 LEU B 11 2.577 -3.697 0.764 1.00 1.07 H new ATOM 0 HD13 LEU B 11 1.462 -5.078 0.633 1.00 1.07 H new ATOM 0 HD21 LEU B 11 -0.945 -3.578 -0.247 1.00 1.06 H new ATOM 0 HD22 LEU B 11 -0.809 -4.887 0.952 1.00 1.06 H new ATOM 0 HD23 LEU B 11 -1.604 -3.356 1.391 1.00 1.06 H new ATOM 483 N VAL B 12 -2.051 -3.845 3.812 1.00 0.58 N ATOM 484 CA VAL B 12 -3.538 -3.966 3.722 1.00 0.67 C ATOM 485 C VAL B 12 -4.144 -2.955 4.702 1.00 0.66 C ATOM 486 O VAL B 12 -4.933 -2.171 4.241 1.00 0.80 O ATOM 487 CB VAL B 12 -3.968 -5.437 4.039 1.00 0.65 C ATOM 488 CG1 VAL B 12 -3.329 -6.402 3.049 1.00 0.63 C ATOM 489 CG2 VAL B 12 -3.597 -5.891 5.432 1.00 0.75 C ATOM 0 H VAL B 12 -1.540 -4.683 4.090 1.00 0.58 H new ATOM 0 HA VAL B 12 -3.900 -3.744 2.718 1.00 0.67 H new ATOM 0 HB VAL B 12 -5.055 -5.444 3.959 1.00 0.65 H new ATOM 0 HG11 VAL B 12 -3.638 -7.421 3.283 1.00 0.63 H new ATOM 0 HG12 VAL B 12 -3.647 -6.149 2.038 1.00 0.63 H new ATOM 0 HG13 VAL B 12 -2.244 -6.327 3.117 1.00 0.63 H new ATOM 0 HG21 VAL B 12 -3.927 -6.919 5.579 1.00 0.75 H new ATOM 0 HG22 VAL B 12 -2.516 -5.835 5.557 1.00 0.75 H new ATOM 0 HG23 VAL B 12 -4.081 -5.246 6.166 1.00 0.75 H new ATOM 499 N GLU B 13 -3.812 -2.931 5.962 1.00 0.63 N ATOM 500 CA GLU B 13 -4.401 -1.925 6.922 1.00 0.69 C ATOM 501 C GLU B 13 -4.489 -0.490 6.322 1.00 0.80 C ATOM 502 O GLU B 13 -5.511 0.176 6.157 1.00 0.98 O ATOM 503 CB GLU B 13 -3.522 -1.913 8.191 1.00 0.61 C ATOM 504 CG GLU B 13 -4.052 -2.927 9.255 1.00 1.21 C ATOM 505 CD GLU B 13 -3.733 -4.402 8.970 1.00 2.02 C ATOM 506 OE1 GLU B 13 -2.660 -4.785 9.395 1.00 2.32 O ATOM 507 OE2 GLU B 13 -4.556 -5.060 8.358 1.00 3.13 O ATOM 0 H GLU B 13 -3.144 -3.575 6.386 1.00 0.63 H new ATOM 0 HA GLU B 13 -5.425 -2.223 7.147 1.00 0.69 H new ATOM 0 HB2 GLU B 13 -2.494 -2.163 7.927 1.00 0.61 H new ATOM 0 HB3 GLU B 13 -3.507 -0.910 8.617 1.00 0.61 H new ATOM 0 HG2 GLU B 13 -3.633 -2.662 10.226 1.00 1.21 H new ATOM 0 HG3 GLU B 13 -5.133 -2.815 9.333 1.00 1.21 H new ATOM 514 N ALA B 14 -3.327 -0.021 5.980 1.00 0.67 N ATOM 515 CA ALA B 14 -3.254 1.334 5.396 1.00 0.83 C ATOM 516 C ALA B 14 -4.202 1.472 4.201 1.00 0.87 C ATOM 517 O ALA B 14 -4.981 2.395 4.130 1.00 0.80 O ATOM 518 CB ALA B 14 -1.856 1.557 4.970 1.00 0.88 C ATOM 0 H ALA B 14 -2.438 -0.511 6.079 1.00 0.67 H new ATOM 0 HA ALA B 14 -3.558 2.076 6.134 1.00 0.83 H new ATOM 0 HB1 ALA B 14 -1.763 2.551 4.532 1.00 0.88 H new ATOM 0 HB2 ALA B 14 -1.195 1.478 5.833 1.00 0.88 H new ATOM 0 HB3 ALA B 14 -1.577 0.807 4.230 1.00 0.88 H new ATOM 524 N LEU B 15 -4.133 0.547 3.285 1.00 1.01 N ATOM 525 CA LEU B 15 -5.002 0.599 2.099 1.00 1.07 C ATOM 526 C LEU B 15 -6.439 0.554 2.573 1.00 1.12 C ATOM 527 O LEU B 15 -7.214 1.382 2.182 1.00 1.11 O ATOM 528 CB LEU B 15 -4.479 -0.569 1.225 1.00 1.17 C ATOM 529 CG LEU B 15 -3.346 0.103 0.384 1.00 0.88 C ATOM 530 CD1 LEU B 15 -2.276 -0.836 -0.143 1.00 0.65 C ATOM 531 CD2 LEU B 15 -4.050 0.651 -0.859 1.00 1.72 C ATOM 0 H LEU B 15 -3.498 -0.251 3.317 1.00 1.01 H new ATOM 0 HA LEU B 15 -4.979 1.501 1.487 1.00 1.07 H new ATOM 0 HB2 LEU B 15 -4.098 -1.389 1.833 1.00 1.17 H new ATOM 0 HB3 LEU B 15 -5.263 -0.981 0.590 1.00 1.17 H new ATOM 0 HG LEU B 15 -2.845 0.823 1.032 1.00 0.88 H new ATOM 0 HD11 LEU B 15 -1.540 -0.267 -0.712 1.00 0.65 H new ATOM 0 HD12 LEU B 15 -1.783 -1.332 0.693 1.00 0.65 H new ATOM 0 HD13 LEU B 15 -2.735 -1.584 -0.790 1.00 0.65 H new ATOM 0 HD21 LEU B 15 -3.320 1.140 -1.504 1.00 1.72 H new ATOM 0 HD22 LEU B 15 -4.522 -0.169 -1.401 1.00 1.72 H new ATOM 0 HD23 LEU B 15 -4.810 1.372 -0.558 1.00 1.72 H new ATOM 543 N TYR B 16 -6.765 -0.383 3.393 1.00 1.20 N ATOM 544 CA TYR B 16 -8.129 -0.553 3.962 1.00 1.30 C ATOM 545 C TYR B 16 -8.750 0.812 4.309 1.00 1.12 C ATOM 546 O TYR B 16 -9.887 1.117 4.008 1.00 1.18 O ATOM 547 CB TYR B 16 -8.082 -1.281 5.249 1.00 1.50 C ATOM 548 CG TYR B 16 -7.736 -2.732 5.381 1.00 1.49 C ATOM 549 CD1 TYR B 16 -7.652 -3.676 4.393 1.00 1.47 C ATOM 550 CD2 TYR B 16 -7.449 -3.071 6.671 1.00 2.52 C ATOM 551 CE1 TYR B 16 -7.268 -4.963 4.727 1.00 2.67 C ATOM 552 CE2 TYR B 16 -7.072 -4.329 6.994 1.00 3.44 C ATOM 553 CZ TYR B 16 -6.970 -5.289 6.036 1.00 3.57 C ATOM 554 OH TYR B 16 -6.540 -6.523 6.447 1.00 4.83 O ATOM 0 H TYR B 16 -6.102 -1.087 3.717 1.00 1.20 H new ATOM 0 HA TYR B 16 -8.705 -1.091 3.209 1.00 1.30 H new ATOM 0 HB2 TYR B 16 -7.374 -0.741 5.878 1.00 1.50 H new ATOM 0 HB3 TYR B 16 -9.066 -1.161 5.702 1.00 1.50 H new ATOM 0 HD1 TYR B 16 -7.882 -3.420 3.369 1.00 1.47 H new ATOM 0 HD2 TYR B 16 -7.524 -2.323 7.446 1.00 2.52 H new ATOM 0 HE1 TYR B 16 -7.201 -5.719 3.958 1.00 2.67 H new ATOM 0 HE2 TYR B 16 -6.850 -4.574 8.022 1.00 3.44 H new ATOM 0 HH TYR B 16 -5.848 -6.417 7.133 1.00 4.83 H new ATOM 564 N LEU B 17 -7.953 1.604 4.970 1.00 0.93 N ATOM 565 CA LEU B 17 -8.516 2.946 5.339 1.00 0.79 C ATOM 566 C LEU B 17 -8.203 4.026 4.343 1.00 0.57 C ATOM 567 O LEU B 17 -9.091 4.635 3.784 1.00 0.23 O ATOM 568 CB LEU B 17 -7.969 3.466 6.678 1.00 0.94 C ATOM 569 CG LEU B 17 -7.448 2.372 7.515 1.00 0.75 C ATOM 570 CD1 LEU B 17 -6.791 2.960 8.761 1.00 1.23 C ATOM 571 CD2 LEU B 17 -8.574 1.438 7.970 1.00 1.23 C ATOM 0 H LEU B 17 -6.995 1.406 5.259 1.00 0.93 H new ATOM 0 HA LEU B 17 -9.589 2.759 5.382 1.00 0.79 H new ATOM 0 HB2 LEU B 17 -7.176 4.190 6.491 1.00 0.94 H new ATOM 0 HB3 LEU B 17 -8.759 3.990 7.215 1.00 0.94 H new ATOM 0 HG LEU B 17 -6.730 1.807 6.921 1.00 0.75 H new ATOM 0 HD11 LEU B 17 -6.404 2.153 9.383 1.00 1.23 H new ATOM 0 HD12 LEU B 17 -5.972 3.615 8.465 1.00 1.23 H new ATOM 0 HD13 LEU B 17 -7.528 3.532 9.325 1.00 1.23 H new ATOM 0 HD21 LEU B 17 -8.159 0.640 8.586 1.00 1.23 H new ATOM 0 HD22 LEU B 17 -9.303 2.003 8.551 1.00 1.23 H new ATOM 0 HD23 LEU B 17 -9.063 1.005 7.097 1.00 1.23 H new ATOM 583 N VAL B 18 -6.932 4.218 4.160 1.00 0.80 N ATOM 584 CA VAL B 18 -6.466 5.257 3.220 1.00 0.68 C ATOM 585 C VAL B 18 -7.273 5.202 1.912 1.00 0.66 C ATOM 586 O VAL B 18 -7.713 6.177 1.340 1.00 0.59 O ATOM 587 CB VAL B 18 -4.950 5.060 2.927 1.00 0.79 C ATOM 588 CG1 VAL B 18 -4.479 6.122 1.909 1.00 0.86 C ATOM 589 CG2 VAL B 18 -4.138 5.294 4.213 1.00 0.81 C ATOM 0 H VAL B 18 -6.192 3.693 4.627 1.00 0.80 H new ATOM 0 HA VAL B 18 -6.617 6.236 3.675 1.00 0.68 H new ATOM 0 HB VAL B 18 -4.802 4.050 2.545 1.00 0.79 H new ATOM 0 HG11 VAL B 18 -3.417 5.984 1.704 1.00 0.86 H new ATOM 0 HG12 VAL B 18 -5.044 6.015 0.983 1.00 0.86 H new ATOM 0 HG13 VAL B 18 -4.642 7.118 2.320 1.00 0.86 H new ATOM 0 HG21 VAL B 18 -3.077 5.155 4.004 1.00 0.81 H new ATOM 0 HG22 VAL B 18 -4.307 6.310 4.571 1.00 0.81 H new ATOM 0 HG23 VAL B 18 -4.453 4.583 4.977 1.00 0.81 H new ATOM 599 N CYS B 19 -7.397 3.966 1.528 1.00 0.81 N ATOM 600 CA CYS B 19 -8.122 3.545 0.298 1.00 0.86 C ATOM 601 C CYS B 19 -8.861 2.180 0.434 1.00 1.05 C ATOM 602 O CYS B 19 -8.717 1.362 -0.437 1.00 1.55 O ATOM 603 CB CYS B 19 -7.069 3.493 -0.808 1.00 0.90 C ATOM 604 SG CYS B 19 -7.449 4.379 -2.342 1.00 0.94 S ATOM 0 H CYS B 19 -7.001 3.184 2.050 1.00 0.81 H new ATOM 0 HA CYS B 19 -8.919 4.257 0.083 1.00 0.86 H new ATOM 0 HB2 CYS B 19 -6.137 3.891 -0.408 1.00 0.90 H new ATOM 0 HB3 CYS B 19 -6.888 2.447 -1.056 1.00 0.90 H new ATOM 609 N GLY B 20 -9.624 1.831 1.432 1.00 1.29 N ATOM 610 CA GLY B 20 -10.278 0.437 1.385 1.00 1.24 C ATOM 611 C GLY B 20 -11.631 0.612 0.841 1.00 0.98 C ATOM 612 O GLY B 20 -12.117 -0.233 0.122 1.00 1.03 O ATOM 0 H GLY B 20 -9.833 2.399 2.253 1.00 1.29 H new ATOM 0 HA2 GLY B 20 -9.696 -0.240 0.760 1.00 1.24 H new ATOM 0 HA3 GLY B 20 -10.318 -0.004 2.381 1.00 1.24 H new ATOM 616 N GLU B 21 -12.174 1.713 1.239 1.00 0.97 N ATOM 617 CA GLU B 21 -13.522 2.146 0.826 1.00 1.11 C ATOM 618 C GLU B 21 -13.615 2.349 -0.758 1.00 1.22 C ATOM 619 O GLU B 21 -13.807 3.418 -1.299 1.00 2.33 O ATOM 620 CB GLU B 21 -13.726 3.402 1.719 1.00 1.17 C ATOM 621 CG GLU B 21 -15.183 3.933 1.520 1.00 1.75 C ATOM 622 CD GLU B 21 -15.571 4.920 2.616 1.00 2.37 C ATOM 623 OE1 GLU B 21 -15.711 4.434 3.724 1.00 2.29 O ATOM 624 OE2 GLU B 21 -15.703 6.081 2.279 1.00 3.36 O ATOM 0 H GLU B 21 -11.710 2.367 1.870 1.00 0.97 H new ATOM 0 HA GLU B 21 -14.330 1.431 0.977 1.00 1.11 H new ATOM 0 HB2 GLU B 21 -13.556 3.152 2.766 1.00 1.17 H new ATOM 0 HB3 GLU B 21 -13.004 4.174 1.454 1.00 1.17 H new ATOM 0 HG2 GLU B 21 -15.266 4.417 0.547 1.00 1.75 H new ATOM 0 HG3 GLU B 21 -15.880 3.095 1.520 1.00 1.75 H new ATOM 631 N ARG B 22 -13.455 1.252 -1.471 1.00 0.35 N ATOM 632 CA ARG B 22 -13.494 1.160 -2.983 1.00 0.32 C ATOM 633 C ARG B 22 -13.355 -0.328 -3.511 1.00 0.14 C ATOM 634 O ARG B 22 -14.290 -0.824 -4.104 1.00 0.12 O ATOM 635 CB ARG B 22 -12.339 2.106 -3.599 1.00 0.56 C ATOM 636 CG ARG B 22 -10.964 1.418 -3.868 1.00 1.73 C ATOM 637 CD ARG B 22 -10.295 1.065 -2.551 1.00 2.70 C ATOM 638 NE ARG B 22 -9.382 -0.124 -2.799 1.00 3.46 N ATOM 639 CZ ARG B 22 -8.225 -0.297 -2.306 1.00 4.41 C ATOM 640 NH1 ARG B 22 -7.373 0.599 -2.317 1.00 4.31 N ATOM 641 NH2 ARG B 22 -7.976 -1.402 -1.804 1.00 5.64 N ATOM 0 H ARG B 22 -13.286 0.347 -1.032 1.00 0.35 H new ATOM 0 HA ARG B 22 -14.472 1.505 -3.317 1.00 0.32 H new ATOM 0 HB2 ARG B 22 -12.703 2.526 -4.537 1.00 0.56 H new ATOM 0 HB3 ARG B 22 -12.178 2.941 -2.917 1.00 0.56 H new ATOM 0 HG2 ARG B 22 -11.109 0.518 -4.465 1.00 1.73 H new ATOM 0 HG3 ARG B 22 -10.322 2.083 -4.445 1.00 1.73 H new ATOM 0 HD2 ARG B 22 -9.724 1.913 -2.173 1.00 2.70 H new ATOM 0 HD3 ARG B 22 -11.042 0.822 -1.796 1.00 2.70 H new ATOM 0 HE ARG B 22 -9.732 -0.853 -3.421 1.00 3.46 H new ATOM 0 HH11 ARG B 22 -7.592 1.506 -2.730 1.00 4.31 H new ATOM 0 HH12 ARG B 22 -6.451 0.431 -1.913 1.00 4.31 H new ATOM 0 HH21 ARG B 22 -8.689 -2.132 -1.798 1.00 5.64 H new ATOM 0 HH22 ARG B 22 -7.058 -1.582 -1.397 1.00 5.64 H new ATOM 655 N GLY B 23 -12.252 -1.029 -3.322 1.00 0.09 N ATOM 656 CA GLY B 23 -12.111 -2.471 -3.826 1.00 0.24 C ATOM 657 C GLY B 23 -10.853 -3.029 -3.184 1.00 0.19 C ATOM 658 O GLY B 23 -10.373 -2.342 -2.310 1.00 1.00 O ATOM 0 H GLY B 23 -11.429 -0.672 -2.837 1.00 0.09 H new ATOM 0 HA2 GLY B 23 -12.983 -3.065 -3.552 1.00 0.24 H new ATOM 0 HA3 GLY B 23 -12.036 -2.497 -4.913 1.00 0.24 H new ATOM 662 N PHE B 24 -10.290 -4.169 -3.497 1.00 0.74 N ATOM 663 CA PHE B 24 -9.032 -4.508 -2.742 1.00 0.62 C ATOM 664 C PHE B 24 -7.830 -5.322 -3.353 1.00 0.76 C ATOM 665 O PHE B 24 -7.490 -6.392 -2.885 1.00 1.20 O ATOM 666 CB PHE B 24 -9.514 -5.155 -1.391 1.00 1.27 C ATOM 667 CG PHE B 24 -8.595 -4.422 -0.417 1.00 1.06 C ATOM 668 CD1 PHE B 24 -7.355 -4.930 -0.124 1.00 0.88 C ATOM 669 CD2 PHE B 24 -8.978 -3.212 0.122 1.00 1.78 C ATOM 670 CE1 PHE B 24 -6.505 -4.236 0.689 1.00 0.72 C ATOM 671 CE2 PHE B 24 -8.124 -2.518 0.933 1.00 2.13 C ATOM 672 CZ PHE B 24 -6.889 -3.034 1.214 1.00 1.49 C ATOM 0 H PHE B 24 -10.613 -4.843 -4.192 1.00 0.74 H new ATOM 0 HA PHE B 24 -8.515 -3.549 -2.700 1.00 0.62 H new ATOM 0 HB2 PHE B 24 -10.569 -4.970 -1.191 1.00 1.27 H new ATOM 0 HB3 PHE B 24 -9.371 -6.235 -1.370 1.00 1.27 H new ATOM 0 HD1 PHE B 24 -7.050 -5.880 -0.537 1.00 0.88 H new ATOM 0 HD2 PHE B 24 -9.957 -2.811 -0.097 1.00 1.78 H new ATOM 0 HE1 PHE B 24 -5.529 -4.637 0.917 1.00 0.72 H new ATOM 0 HE2 PHE B 24 -8.423 -1.567 1.350 1.00 2.13 H new ATOM 0 HZ PHE B 24 -6.213 -2.488 1.855 1.00 1.49 H new ATOM 682 N TYR B 25 -7.229 -4.767 -4.372 1.00 1.23 N ATOM 683 CA TYR B 25 -6.033 -5.313 -5.146 1.00 1.79 C ATOM 684 C TYR B 25 -5.384 -6.694 -4.793 1.00 1.93 C ATOM 685 O TYR B 25 -5.144 -7.519 -5.659 1.00 2.84 O ATOM 686 CB TYR B 25 -4.928 -4.192 -5.079 1.00 1.85 C ATOM 687 CG TYR B 25 -4.553 -3.950 -3.608 1.00 1.17 C ATOM 688 CD1 TYR B 25 -5.280 -3.044 -2.872 1.00 1.66 C ATOM 689 CD2 TYR B 25 -3.527 -4.645 -2.994 1.00 1.49 C ATOM 690 CE1 TYR B 25 -4.986 -2.843 -1.534 1.00 1.59 C ATOM 691 CE2 TYR B 25 -3.250 -4.430 -1.658 1.00 1.13 C ATOM 692 CZ TYR B 25 -3.979 -3.539 -0.942 1.00 0.51 C ATOM 693 OH TYR B 25 -3.717 -3.360 0.391 1.00 1.09 O ATOM 0 H TYR B 25 -7.542 -3.870 -4.743 1.00 1.23 H new ATOM 0 HA TYR B 25 -6.452 -5.550 -6.124 1.00 1.79 H new ATOM 0 HB2 TYR B 25 -4.049 -4.495 -5.647 1.00 1.85 H new ATOM 0 HB3 TYR B 25 -5.297 -3.271 -5.530 1.00 1.85 H new ATOM 0 HD1 TYR B 25 -6.081 -2.489 -3.338 1.00 1.66 H new ATOM 0 HD2 TYR B 25 -2.942 -5.356 -3.559 1.00 1.49 H new ATOM 0 HE1 TYR B 25 -5.559 -2.131 -0.958 1.00 1.59 H new ATOM 0 HE2 TYR B 25 -2.448 -4.975 -1.181 1.00 1.13 H new ATOM 0 HH TYR B 25 -4.557 -3.201 0.871 1.00 1.09 H new ATOM 703 N THR B 26 -5.107 -6.856 -3.524 1.00 1.18 N ATOM 704 CA THR B 26 -4.475 -8.044 -2.789 1.00 1.02 C ATOM 705 C THR B 26 -2.931 -8.163 -2.888 1.00 0.97 C ATOM 706 O THR B 26 -2.381 -8.499 -3.920 1.00 1.54 O ATOM 707 CB THR B 26 -5.052 -9.445 -3.244 1.00 1.23 C ATOM 708 OG1 THR B 26 -4.892 -9.646 -4.634 1.00 1.72 O ATOM 709 CG2 THR B 26 -6.549 -9.453 -3.102 1.00 0.99 C ATOM 0 H THR B 26 -5.322 -6.108 -2.865 1.00 1.18 H new ATOM 0 HA THR B 26 -4.745 -7.812 -1.759 1.00 1.02 H new ATOM 0 HB THR B 26 -4.531 -10.187 -2.639 1.00 1.23 H new ATOM 0 HG1 THR B 26 -5.474 -9.028 -5.123 1.00 1.72 H new ATOM 0 HG21 THR B 26 -6.939 -10.421 -3.417 1.00 0.99 H new ATOM 0 HG22 THR B 26 -6.817 -9.276 -2.060 1.00 0.99 H new ATOM 0 HG23 THR B 26 -6.978 -8.668 -3.725 1.00 0.99 H new ATOM 717 N PRO B 27 -2.234 -7.885 -1.810 1.00 0.49 N ATOM 718 CA PRO B 27 -0.738 -7.727 -1.830 1.00 0.70 C ATOM 719 C PRO B 27 0.119 -9.021 -1.959 1.00 0.65 C ATOM 720 O PRO B 27 0.901 -9.361 -1.094 1.00 1.44 O ATOM 721 CB PRO B 27 -0.487 -6.964 -0.544 1.00 1.14 C ATOM 722 CG PRO B 27 -1.516 -7.624 0.398 1.00 1.43 C ATOM 723 CD PRO B 27 -2.792 -7.682 -0.438 1.00 0.80 C ATOM 0 HA PRO B 27 -0.413 -7.222 -2.739 1.00 0.70 H new ATOM 0 HB2 PRO B 27 0.536 -7.084 -0.186 1.00 1.14 H new ATOM 0 HB3 PRO B 27 -0.661 -5.894 -0.659 1.00 1.14 H new ATOM 0 HG2 PRO B 27 -1.195 -8.619 0.707 1.00 1.43 H new ATOM 0 HG3 PRO B 27 -1.659 -7.039 1.306 1.00 1.43 H new ATOM 0 HD2 PRO B 27 -3.445 -8.500 -0.135 1.00 0.80 H new ATOM 0 HD3 PRO B 27 -3.375 -6.764 -0.363 1.00 0.80 H new ATOM 731 N LYS B 28 -0.057 -9.705 -3.049 1.00 0.99 N ATOM 732 CA LYS B 28 0.689 -10.952 -3.322 1.00 1.51 C ATOM 733 C LYS B 28 2.120 -10.699 -3.873 1.00 1.47 C ATOM 734 O LYS B 28 2.329 -10.496 -5.054 1.00 2.09 O ATOM 735 CB LYS B 28 -0.164 -11.823 -4.304 1.00 1.97 C ATOM 736 CG LYS B 28 -0.785 -11.043 -5.498 1.00 2.85 C ATOM 737 CD LYS B 28 -2.314 -11.321 -5.393 1.00 3.27 C ATOM 738 CE LYS B 28 -3.146 -10.741 -6.541 1.00 4.61 C ATOM 739 NZ LYS B 28 -3.075 -9.262 -6.416 1.00 5.07 N ATOM 0 H LYS B 28 -0.711 -9.439 -3.785 1.00 0.99 H new ATOM 0 HA LYS B 28 0.841 -11.482 -2.382 1.00 1.51 H new ATOM 0 HB2 LYS B 28 0.464 -12.622 -4.698 1.00 1.97 H new ATOM 0 HB3 LYS B 28 -0.968 -12.298 -3.741 1.00 1.97 H new ATOM 0 HG2 LYS B 28 -0.570 -9.977 -5.430 1.00 2.85 H new ATOM 0 HG3 LYS B 28 -0.383 -11.389 -6.450 1.00 2.85 H new ATOM 0 HD2 LYS B 28 -2.473 -12.399 -5.355 1.00 3.27 H new ATOM 0 HD3 LYS B 28 -2.681 -10.911 -4.452 1.00 3.27 H new ATOM 0 HE2 LYS B 28 -2.755 -11.067 -7.505 1.00 4.61 H new ATOM 0 HE3 LYS B 28 -4.179 -11.085 -6.483 1.00 4.61 H new ATOM 0 HZ1 LYS B 28 -2.983 -8.838 -7.361 1.00 5.07 H new ATOM 0 HZ2 LYS B 28 -3.941 -8.910 -5.961 1.00 5.07 H new ATOM 0 HZ3 LYS B 28 -2.250 -9.002 -5.838 1.00 5.07 H new ATOM 753 N THR B 29 2.991 -10.718 -2.910 1.00 0.92 N ATOM 754 CA THR B 29 4.463 -10.529 -2.990 1.00 0.91 C ATOM 755 C THR B 29 5.159 -11.867 -2.640 1.00 2.17 C ATOM 756 O THR B 29 6.230 -12.084 -3.178 1.00 2.74 O ATOM 757 CB THR B 29 4.928 -9.424 -1.986 1.00 0.94 C ATOM 758 OG1 THR B 29 6.342 -9.428 -1.976 1.00 1.64 O ATOM 759 CG2 THR B 29 4.673 -9.756 -0.535 1.00 1.51 C ATOM 760 OXT THR B 29 4.586 -12.593 -1.842 1.00 2.85 O ATOM 0 H THR B 29 2.693 -10.879 -1.948 1.00 0.92 H new ATOM 0 HA THR B 29 4.730 -10.217 -4.000 1.00 0.91 H new ATOM 0 HB THR B 29 4.409 -8.520 -2.303 1.00 0.94 H new ATOM 0 HG1 THR B 29 6.667 -8.743 -1.355 1.00 1.64 H new ATOM 0 HG21 THR B 29 5.025 -8.937 0.093 1.00 1.51 H new ATOM 0 HG22 THR B 29 3.604 -9.901 -0.377 1.00 1.51 H new ATOM 0 HG23 THR B 29 5.205 -10.670 -0.272 1.00 1.51 H new TER 768 THR B 29