USER MOD reduce.3.24.130724 H: found=0, std=0, add=596, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 596 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 40 TYR OH : rot 165:sc= -0.0436 USER MOD Set 1.2: A 48 THR OG1 : rot 75:sc= 0.113 USER MOD Single : A 6 THR OG1 : rot -71:sc= 1.2 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0213 USER MOD Single : A 17 SER OG : rot 90:sc= 0.727 USER MOD Single : A 21 THR OG1 : rot 40:sc= 0.207 USER MOD Single : A 24 THR OG1 : rot 91:sc= -0.42 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0.0961 USER MOD Single : A 46 MET CE :methyl -120:sc= -2.36! (180deg=-5.34!) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot 89:sc= -1.62! USER MOD Single : A 79 ASN : amide:sc= -0.526 X(o=-0.53,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 44 N LEU A 4 -12.761 -5.401 0.612 1.00 1.02 N ATOM 45 CA LEU A 4 -11.619 -4.688 1.131 1.00 0.75 C ATOM 46 C LEU A 4 -10.389 -5.412 0.673 1.00 0.71 C ATOM 47 O LEU A 4 -10.400 -6.658 0.578 1.00 0.97 O ATOM 48 CB LEU A 4 -11.637 -4.604 2.662 1.00 0.70 C ATOM 49 CG LEU A 4 -12.851 -3.933 3.291 1.00 0.76 C ATOM 50 CD1 LEU A 4 -12.739 -3.925 4.807 1.00 1.20 C ATOM 51 CD2 LEU A 4 -13.049 -2.525 2.755 1.00 1.38 C ATOM 0 HA LEU A 4 -11.638 -3.663 0.761 1.00 0.75 H new ATOM 0 HB2 LEU A 4 -11.562 -5.616 3.060 1.00 0.70 H new ATOM 0 HB3 LEU A 4 -10.745 -4.067 2.985 1.00 0.70 H new ATOM 0 HG LEU A 4 -13.730 -4.516 3.016 1.00 0.76 H new ATOM 0 HD11 LEU A 4 -13.617 -3.441 5.234 1.00 1.20 H new ATOM 0 HD12 LEU A 4 -12.676 -4.950 5.173 1.00 1.20 H new ATOM 0 HD13 LEU A 4 -11.843 -3.378 5.103 1.00 1.20 H new ATOM 0 HD21 LEU A 4 -13.924 -2.076 3.225 1.00 1.38 H new ATOM 0 HD22 LEU A 4 -12.168 -1.923 2.979 1.00 1.38 H new ATOM 0 HD23 LEU A 4 -13.197 -2.564 1.676 1.00 1.38 H new ATOM 63 N LEU A 5 -9.350 -4.667 0.385 1.00 0.58 N ATOM 64 CA LEU A 5 -8.138 -5.240 -0.144 1.00 0.50 C ATOM 65 C LEU A 5 -7.542 -6.204 0.833 1.00 0.43 C ATOM 66 O LEU A 5 -7.291 -5.861 1.980 1.00 0.50 O ATOM 67 CB LEU A 5 -7.131 -4.143 -0.531 1.00 0.47 C ATOM 68 CG LEU A 5 -7.631 -3.143 -1.551 1.00 0.53 C ATOM 69 CD1 LEU A 5 -6.517 -2.212 -1.976 1.00 0.72 C ATOM 70 CD2 LEU A 5 -8.240 -3.857 -2.736 1.00 0.97 C ATOM 0 H LEU A 5 -9.321 -3.655 0.509 1.00 0.58 H new ATOM 0 HA LEU A 5 -8.388 -5.790 -1.051 1.00 0.50 H new ATOM 0 HB2 LEU A 5 -6.840 -3.604 0.371 1.00 0.47 H new ATOM 0 HB3 LEU A 5 -6.232 -4.619 -0.922 1.00 0.47 H new ATOM 0 HG LEU A 5 -8.411 -2.535 -1.092 1.00 0.53 H new ATOM 0 HD11 LEU A 5 -6.897 -1.501 -2.709 1.00 0.72 H new ATOM 0 HD12 LEU A 5 -6.143 -1.671 -1.107 1.00 0.72 H new ATOM 0 HD13 LEU A 5 -5.707 -2.792 -2.419 1.00 0.72 H new ATOM 0 HD21 LEU A 5 -8.595 -3.123 -3.460 1.00 0.97 H new ATOM 0 HD22 LEU A 5 -7.488 -4.494 -3.203 1.00 0.97 H new ATOM 0 HD23 LEU A 5 -9.077 -4.470 -2.401 1.00 0.97 H new ATOM 82 N THR A 6 -7.350 -7.405 0.399 1.00 0.40 N ATOM 83 CA THR A 6 -6.804 -8.405 1.241 1.00 0.44 C ATOM 84 C THR A 6 -5.309 -8.249 1.317 1.00 0.46 C ATOM 85 O THR A 6 -4.731 -7.322 0.696 1.00 0.49 O ATOM 86 CB THR A 6 -7.178 -9.833 0.779 1.00 0.54 C ATOM 87 OG1 THR A 6 -6.778 -10.034 -0.599 1.00 0.63 O ATOM 88 CG2 THR A 6 -8.669 -10.064 0.915 1.00 0.56 C ATOM 0 H THR A 6 -7.568 -7.716 -0.548 1.00 0.40 H new ATOM 0 HA THR A 6 -7.235 -8.271 2.233 1.00 0.44 H new ATOM 0 HB THR A 6 -6.652 -10.546 1.414 1.00 0.54 H new ATOM 0 HG1 THR A 6 -7.362 -9.513 -1.189 1.00 0.63 H new ATOM 0 HG21 THR A 6 -8.912 -11.074 0.585 1.00 0.56 H new ATOM 0 HG22 THR A 6 -8.962 -9.942 1.958 1.00 0.56 H new ATOM 0 HG23 THR A 6 -9.207 -9.342 0.300 1.00 0.56 H new ATOM 96 N THR A 7 -4.675 -9.155 1.990 1.00 0.49 N ATOM 97 CA THR A 7 -3.276 -9.116 2.143 1.00 0.51 C ATOM 98 C THR A 7 -2.614 -9.318 0.781 1.00 0.46 C ATOM 99 O THR A 7 -1.684 -8.615 0.443 1.00 0.47 O ATOM 100 CB THR A 7 -2.846 -10.206 3.117 1.00 0.64 C ATOM 101 OG1 THR A 7 -3.807 -10.238 4.194 1.00 1.09 O ATOM 102 CG2 THR A 7 -1.486 -9.859 3.688 1.00 0.92 C ATOM 0 H THR A 7 -5.128 -9.945 2.449 1.00 0.49 H new ATOM 0 HA THR A 7 -2.969 -8.149 2.542 1.00 0.51 H new ATOM 0 HB THR A 7 -2.793 -11.170 2.611 1.00 0.64 H new ATOM 0 HG1 THR A 7 -3.555 -10.934 4.837 1.00 1.09 H new ATOM 0 HG21 THR A 7 -1.175 -10.637 4.385 1.00 0.92 H new ATOM 0 HG22 THR A 7 -0.760 -9.786 2.879 1.00 0.92 H new ATOM 0 HG23 THR A 7 -1.544 -8.905 4.211 1.00 0.92 H new ATOM 110 N ASP A 8 -3.159 -10.234 -0.018 1.00 0.51 N ATOM 111 CA ASP A 8 -2.602 -10.525 -1.344 1.00 0.54 C ATOM 112 C ASP A 8 -2.830 -9.386 -2.323 1.00 0.50 C ATOM 113 O ASP A 8 -1.976 -9.122 -3.183 1.00 0.52 O ATOM 114 CB ASP A 8 -3.133 -11.840 -1.931 1.00 0.69 C ATOM 115 CG ASP A 8 -2.738 -13.041 -1.113 1.00 1.24 C ATOM 116 OD1 ASP A 8 -1.531 -13.342 -1.013 1.00 1.37 O ATOM 117 OD2 ASP A 8 -3.620 -13.665 -0.499 1.00 2.13 O ATOM 0 H ASP A 8 -3.981 -10.786 0.225 1.00 0.51 H new ATOM 0 HA ASP A 8 -1.528 -10.637 -1.193 1.00 0.54 H new ATOM 0 HB2 ASP A 8 -4.220 -11.791 -1.997 1.00 0.69 H new ATOM 0 HB3 ASP A 8 -2.757 -11.958 -2.947 1.00 0.69 H new ATOM 122 N ASP A 9 -3.966 -8.690 -2.189 1.00 0.50 N ATOM 123 CA ASP A 9 -4.271 -7.545 -3.079 1.00 0.55 C ATOM 124 C ASP A 9 -3.250 -6.465 -2.847 1.00 0.47 C ATOM 125 O ASP A 9 -2.625 -5.960 -3.786 1.00 0.49 O ATOM 126 CB ASP A 9 -5.678 -6.945 -2.844 1.00 0.69 C ATOM 127 CG ASP A 9 -6.821 -7.899 -3.089 1.00 1.11 C ATOM 128 OD1 ASP A 9 -6.948 -8.404 -4.215 1.00 1.24 O ATOM 129 OD2 ASP A 9 -7.640 -8.132 -2.188 1.00 1.94 O ATOM 0 H ASP A 9 -4.681 -8.888 -1.489 1.00 0.50 H new ATOM 0 HA ASP A 9 -4.243 -7.921 -4.102 1.00 0.55 H new ATOM 0 HB2 ASP A 9 -5.737 -6.585 -1.817 1.00 0.69 H new ATOM 0 HB3 ASP A 9 -5.801 -6.078 -3.493 1.00 0.69 H new ATOM 134 N LEU A 10 -3.069 -6.149 -1.577 1.00 0.43 N ATOM 135 CA LEU A 10 -2.103 -5.169 -1.125 1.00 0.41 C ATOM 136 C LEU A 10 -0.684 -5.594 -1.496 1.00 0.37 C ATOM 137 O LEU A 10 0.051 -4.848 -2.140 1.00 0.42 O ATOM 138 CB LEU A 10 -2.238 -5.008 0.403 1.00 0.44 C ATOM 139 CG LEU A 10 -1.138 -4.227 1.139 1.00 0.57 C ATOM 140 CD1 LEU A 10 -1.001 -2.825 0.602 1.00 0.83 C ATOM 141 CD2 LEU A 10 -1.430 -4.195 2.624 1.00 0.79 C ATOM 0 H LEU A 10 -3.600 -6.576 -0.818 1.00 0.43 H new ATOM 0 HA LEU A 10 -2.299 -4.215 -1.614 1.00 0.41 H new ATOM 0 HB2 LEU A 10 -3.190 -4.518 0.606 1.00 0.44 H new ATOM 0 HB3 LEU A 10 -2.293 -6.004 0.842 1.00 0.44 H new ATOM 0 HG LEU A 10 -0.191 -4.740 0.970 1.00 0.57 H new ATOM 0 HD11 LEU A 10 -0.214 -2.302 1.146 1.00 0.83 H new ATOM 0 HD12 LEU A 10 -0.746 -2.864 -0.457 1.00 0.83 H new ATOM 0 HD13 LEU A 10 -1.944 -2.293 0.728 1.00 0.83 H new ATOM 0 HD21 LEU A 10 -0.645 -3.639 3.137 1.00 0.79 H new ATOM 0 HD22 LEU A 10 -2.390 -3.709 2.796 1.00 0.79 H new ATOM 0 HD23 LEU A 10 -1.465 -5.214 3.010 1.00 0.79 H new ATOM 153 N ARG A 11 -0.339 -6.806 -1.120 1.00 0.36 N ATOM 154 CA ARG A 11 0.990 -7.344 -1.300 1.00 0.37 C ATOM 155 C ARG A 11 1.471 -7.331 -2.732 1.00 0.37 C ATOM 156 O ARG A 11 2.539 -6.830 -2.991 1.00 0.37 O ATOM 157 CB ARG A 11 1.098 -8.726 -0.684 1.00 0.40 C ATOM 158 CG ARG A 11 2.406 -9.427 -0.920 1.00 0.50 C ATOM 159 CD ARG A 11 2.565 -10.577 0.038 1.00 0.59 C ATOM 160 NE ARG A 11 1.404 -11.469 0.078 1.00 0.96 N ATOM 161 CZ ARG A 11 0.923 -12.020 1.208 1.00 1.40 C ATOM 162 NH1 ARG A 11 1.582 -11.862 2.366 1.00 1.74 N ATOM 163 NH2 ARG A 11 -0.173 -12.762 1.181 1.00 2.00 N ATOM 0 H ARG A 11 -0.986 -7.456 -0.673 1.00 0.36 H new ATOM 0 HA ARG A 11 1.663 -6.671 -0.770 1.00 0.37 H new ATOM 0 HB2 ARG A 11 0.937 -8.642 0.391 1.00 0.40 H new ATOM 0 HB3 ARG A 11 0.294 -9.347 -1.079 1.00 0.40 H new ATOM 0 HG2 ARG A 11 2.451 -9.791 -1.946 1.00 0.50 H new ATOM 0 HG3 ARG A 11 3.230 -8.725 -0.795 1.00 0.50 H new ATOM 0 HD2 ARG A 11 3.447 -11.154 -0.242 1.00 0.59 H new ATOM 0 HD3 ARG A 11 2.746 -10.184 1.038 1.00 0.59 H new ATOM 0 HE ARG A 11 0.933 -11.685 -0.801 1.00 0.96 H new ATOM 0 HH11 ARG A 11 2.448 -11.324 2.391 1.00 1.74 H new ATOM 0 HH12 ARG A 11 1.217 -12.280 3.222 1.00 1.74 H new ATOM 0 HH21 ARG A 11 -0.660 -12.920 0.299 1.00 2.00 H new ATOM 0 HH22 ARG A 11 -0.530 -13.176 2.042 1.00 2.00 H new ATOM 177 N ARG A 12 0.688 -7.836 -3.667 1.00 0.39 N ATOM 178 CA ARG A 12 1.158 -7.880 -5.052 1.00 0.42 C ATOM 179 C ARG A 12 1.362 -6.491 -5.642 1.00 0.42 C ATOM 180 O ARG A 12 2.297 -6.280 -6.425 1.00 0.49 O ATOM 181 CB ARG A 12 0.280 -8.743 -5.943 1.00 0.52 C ATOM 182 CG ARG A 12 0.323 -10.228 -5.617 1.00 1.15 C ATOM 183 CD ARG A 12 1.724 -10.816 -5.769 1.00 1.30 C ATOM 184 NE ARG A 12 1.720 -12.278 -5.597 1.00 1.59 N ATOM 185 CZ ARG A 12 2.811 -13.075 -5.572 1.00 2.08 C ATOM 186 NH1 ARG A 12 4.043 -12.559 -5.545 1.00 2.14 N ATOM 187 NH2 ARG A 12 2.662 -14.391 -5.553 1.00 2.82 N ATOM 0 H ARG A 12 -0.247 -8.212 -3.509 1.00 0.39 H new ATOM 0 HA ARG A 12 2.137 -8.359 -5.017 1.00 0.42 H new ATOM 0 HB2 ARG A 12 -0.750 -8.396 -5.864 1.00 0.52 H new ATOM 0 HB3 ARG A 12 0.585 -8.602 -6.980 1.00 0.52 H new ATOM 0 HG2 ARG A 12 -0.025 -10.383 -4.596 1.00 1.15 H new ATOM 0 HG3 ARG A 12 -0.365 -10.761 -6.273 1.00 1.15 H new ATOM 0 HD2 ARG A 12 2.119 -10.566 -6.754 1.00 1.30 H new ATOM 0 HD3 ARG A 12 2.390 -10.364 -5.034 1.00 1.30 H new ATOM 0 HE ARG A 12 0.812 -12.730 -5.487 1.00 1.59 H new ATOM 0 HH11 ARG A 12 4.172 -11.547 -5.543 1.00 2.14 H new ATOM 0 HH12 ARG A 12 4.854 -13.177 -5.526 1.00 2.14 H new ATOM 0 HH21 ARG A 12 1.727 -14.798 -5.557 1.00 2.82 H new ATOM 0 HH22 ARG A 12 3.482 -14.997 -5.534 1.00 2.82 H new ATOM 201 N ALA A 13 0.536 -5.540 -5.231 1.00 0.41 N ATOM 202 CA ALA A 13 0.678 -4.169 -5.692 1.00 0.47 C ATOM 203 C ALA A 13 1.917 -3.539 -5.068 1.00 0.43 C ATOM 204 O ALA A 13 2.634 -2.761 -5.711 1.00 0.48 O ATOM 205 CB ALA A 13 -0.550 -3.365 -5.357 1.00 0.55 C ATOM 0 H ALA A 13 -0.236 -5.692 -4.582 1.00 0.41 H new ATOM 0 HA ALA A 13 0.792 -4.174 -6.776 1.00 0.47 H new ATOM 0 HB1 ALA A 13 -0.423 -2.342 -5.711 1.00 0.55 H new ATOM 0 HB2 ALA A 13 -1.420 -3.811 -5.840 1.00 0.55 H new ATOM 0 HB3 ALA A 13 -0.698 -3.360 -4.277 1.00 0.55 H new ATOM 211 N LEU A 14 2.165 -3.908 -3.820 1.00 0.39 N ATOM 212 CA LEU A 14 3.327 -3.463 -3.066 1.00 0.40 C ATOM 213 C LEU A 14 4.597 -4.031 -3.700 1.00 0.39 C ATOM 214 O LEU A 14 5.614 -3.359 -3.794 1.00 0.46 O ATOM 215 CB LEU A 14 3.210 -3.957 -1.620 1.00 0.44 C ATOM 216 CG LEU A 14 4.291 -3.503 -0.651 1.00 0.43 C ATOM 217 CD1 LEU A 14 4.202 -2.009 -0.419 1.00 0.81 C ATOM 218 CD2 LEU A 14 4.183 -4.269 0.655 1.00 0.70 C ATOM 0 H LEU A 14 1.555 -4.535 -3.295 1.00 0.39 H new ATOM 0 HA LEU A 14 3.375 -2.374 -3.078 1.00 0.40 H new ATOM 0 HB2 LEU A 14 2.245 -3.635 -1.228 1.00 0.44 H new ATOM 0 HB3 LEU A 14 3.201 -5.047 -1.633 1.00 0.44 H new ATOM 0 HG LEU A 14 5.267 -3.716 -1.088 1.00 0.43 H new ATOM 0 HD11 LEU A 14 4.983 -1.702 0.277 1.00 0.81 H new ATOM 0 HD12 LEU A 14 4.333 -1.485 -1.366 1.00 0.81 H new ATOM 0 HD13 LEU A 14 3.226 -1.763 -0.001 1.00 0.81 H new ATOM 0 HD21 LEU A 14 4.963 -3.934 1.339 1.00 0.70 H new ATOM 0 HD22 LEU A 14 3.206 -4.089 1.103 1.00 0.70 H new ATOM 0 HD23 LEU A 14 4.303 -5.335 0.462 1.00 0.70 H new ATOM 230 N VAL A 15 4.510 -5.283 -4.110 1.00 0.38 N ATOM 231 CA VAL A 15 5.587 -5.984 -4.799 1.00 0.44 C ATOM 232 C VAL A 15 5.937 -5.287 -6.112 1.00 0.47 C ATOM 233 O VAL A 15 7.093 -4.887 -6.321 1.00 0.54 O ATOM 234 CB VAL A 15 5.179 -7.468 -5.089 1.00 0.51 C ATOM 235 CG1 VAL A 15 6.158 -8.143 -6.042 1.00 0.64 C ATOM 236 CG2 VAL A 15 5.120 -8.259 -3.792 1.00 0.55 C ATOM 0 H VAL A 15 3.676 -5.854 -3.973 1.00 0.38 H new ATOM 0 HA VAL A 15 6.462 -5.972 -4.149 1.00 0.44 H new ATOM 0 HB VAL A 15 4.196 -7.450 -5.559 1.00 0.51 H new ATOM 0 HG11 VAL A 15 5.843 -9.171 -6.220 1.00 0.64 H new ATOM 0 HG12 VAL A 15 6.178 -7.601 -6.987 1.00 0.64 H new ATOM 0 HG13 VAL A 15 7.155 -8.140 -5.601 1.00 0.64 H new ATOM 0 HG21 VAL A 15 4.835 -9.289 -4.007 1.00 0.55 H new ATOM 0 HG22 VAL A 15 6.099 -8.245 -3.313 1.00 0.55 H new ATOM 0 HG23 VAL A 15 4.383 -7.810 -3.125 1.00 0.55 H new ATOM 246 N GLU A 16 4.937 -5.137 -6.981 1.00 0.48 N ATOM 247 CA GLU A 16 5.148 -4.596 -8.323 1.00 0.58 C ATOM 248 C GLU A 16 5.671 -3.152 -8.294 1.00 0.59 C ATOM 249 O GLU A 16 6.452 -2.755 -9.162 1.00 0.74 O ATOM 250 CB GLU A 16 3.860 -4.712 -9.184 1.00 0.69 C ATOM 251 CG GLU A 16 2.696 -3.856 -8.711 1.00 1.08 C ATOM 252 CD GLU A 16 1.398 -4.130 -9.446 1.00 1.37 C ATOM 253 OE1 GLU A 16 1.210 -3.637 -10.582 1.00 1.75 O ATOM 254 OE2 GLU A 16 0.523 -4.818 -8.892 1.00 1.79 O ATOM 0 H GLU A 16 3.969 -5.384 -6.778 1.00 0.48 H new ATOM 0 HA GLU A 16 5.923 -5.203 -8.791 1.00 0.58 H new ATOM 0 HB2 GLU A 16 4.101 -4.437 -10.211 1.00 0.69 H new ATOM 0 HB3 GLU A 16 3.543 -5.755 -9.199 1.00 0.69 H new ATOM 0 HG2 GLU A 16 2.542 -4.025 -7.645 1.00 1.08 H new ATOM 0 HG3 GLU A 16 2.957 -2.805 -8.833 1.00 1.08 H new ATOM 261 N SER A 17 5.300 -2.404 -7.281 1.00 0.55 N ATOM 262 CA SER A 17 5.667 -1.010 -7.207 1.00 0.62 C ATOM 263 C SER A 17 6.902 -0.768 -6.328 1.00 0.66 C ATOM 264 O SER A 17 7.392 0.357 -6.242 1.00 0.81 O ATOM 265 CB SER A 17 4.479 -0.223 -6.696 1.00 0.66 C ATOM 266 OG SER A 17 3.300 -0.581 -7.427 1.00 1.19 O ATOM 0 H SER A 17 4.743 -2.739 -6.495 1.00 0.55 H new ATOM 0 HA SER A 17 5.940 -0.674 -8.207 1.00 0.62 H new ATOM 0 HB2 SER A 17 4.332 -0.420 -5.634 1.00 0.66 H new ATOM 0 HB3 SER A 17 4.669 0.845 -6.798 1.00 0.66 H new ATOM 0 HG SER A 17 2.856 -1.334 -6.984 1.00 1.19 H new ATOM 272 N ALA A 18 7.423 -1.826 -5.718 1.00 0.59 N ATOM 273 CA ALA A 18 8.582 -1.703 -4.829 1.00 0.69 C ATOM 274 C ALA A 18 9.829 -1.373 -5.605 1.00 0.94 C ATOM 275 O ALA A 18 10.683 -0.618 -5.154 1.00 1.31 O ATOM 276 CB ALA A 18 8.795 -2.985 -4.056 1.00 0.71 C ATOM 0 H ALA A 18 7.066 -2.776 -5.819 1.00 0.59 H new ATOM 0 HA ALA A 18 8.378 -0.890 -4.132 1.00 0.69 H new ATOM 0 HB1 ALA A 18 9.659 -2.876 -3.401 1.00 0.71 H new ATOM 0 HB2 ALA A 18 7.910 -3.200 -3.456 1.00 0.71 H new ATOM 0 HB3 ALA A 18 8.969 -3.805 -4.752 1.00 0.71 H new ATOM 282 N GLY A 19 9.918 -1.938 -6.764 1.00 0.84 N ATOM 283 CA GLY A 19 11.053 -1.752 -7.587 1.00 1.12 C ATOM 284 C GLY A 19 10.755 -2.180 -8.974 1.00 1.09 C ATOM 285 O GLY A 19 9.879 -1.614 -9.631 1.00 1.38 O ATOM 0 H GLY A 19 9.200 -2.543 -7.162 1.00 0.84 H new ATOM 0 HA2 GLY A 19 11.350 -0.703 -7.578 1.00 1.12 H new ATOM 0 HA3 GLY A 19 11.894 -2.324 -7.195 1.00 1.12 H new ATOM 289 N GLU A 20 11.412 -3.206 -9.412 1.00 1.07 N ATOM 290 CA GLU A 20 11.242 -3.680 -10.749 1.00 1.31 C ATOM 291 C GLU A 20 11.445 -5.184 -10.780 1.00 1.32 C ATOM 292 O GLU A 20 12.388 -5.685 -10.161 1.00 1.70 O ATOM 293 CB GLU A 20 12.250 -2.974 -11.624 1.00 1.70 C ATOM 294 CG GLU A 20 12.129 -3.251 -13.098 1.00 2.51 C ATOM 295 CD GLU A 20 13.041 -2.373 -13.886 1.00 3.05 C ATOM 296 OE1 GLU A 20 14.205 -2.734 -14.081 1.00 3.30 O ATOM 297 OE2 GLU A 20 12.607 -1.291 -14.316 1.00 3.58 O ATOM 0 H GLU A 20 12.080 -3.738 -8.855 1.00 1.07 H new ATOM 0 HA GLU A 20 10.237 -3.471 -11.116 1.00 1.31 H new ATOM 0 HB2 GLU A 20 12.156 -1.900 -11.464 1.00 1.70 H new ATOM 0 HB3 GLU A 20 13.251 -3.258 -11.299 1.00 1.70 H new ATOM 0 HG2 GLU A 20 12.366 -4.297 -13.295 1.00 2.51 H new ATOM 0 HG3 GLU A 20 11.099 -3.091 -13.418 1.00 2.51 H new ATOM 304 N THR A 21 10.552 -5.884 -11.484 1.00 1.59 N ATOM 305 CA THR A 21 10.545 -7.346 -11.619 1.00 1.78 C ATOM 306 C THR A 21 10.553 -8.021 -10.254 1.00 1.49 C ATOM 307 O THR A 21 11.592 -8.495 -9.781 1.00 1.79 O ATOM 308 CB THR A 21 11.669 -7.880 -12.568 1.00 2.25 C ATOM 309 OG1 THR A 21 12.970 -7.394 -12.178 1.00 2.61 O ATOM 310 CG2 THR A 21 11.384 -7.460 -13.997 1.00 2.75 C ATOM 0 H THR A 21 9.789 -5.437 -11.992 1.00 1.59 H new ATOM 0 HA THR A 21 9.610 -7.617 -12.109 1.00 1.78 H new ATOM 0 HB THR A 21 11.674 -8.967 -12.493 1.00 2.25 H new ATOM 0 HG1 THR A 21 13.043 -7.404 -11.201 1.00 2.61 H new ATOM 0 HG21 THR A 21 12.171 -7.836 -14.651 1.00 2.75 H new ATOM 0 HG22 THR A 21 10.424 -7.870 -14.312 1.00 2.75 H new ATOM 0 HG23 THR A 21 11.351 -6.372 -14.057 1.00 2.75 H new ATOM 318 N ASP A 22 9.380 -7.962 -9.609 1.00 1.18 N ATOM 319 CA ASP A 22 9.162 -8.380 -8.224 1.00 0.96 C ATOM 320 C ASP A 22 10.190 -7.825 -7.273 1.00 0.88 C ATOM 321 O ASP A 22 11.105 -8.507 -6.821 1.00 1.33 O ATOM 322 CB ASP A 22 8.808 -9.889 -7.987 1.00 1.20 C ATOM 323 CG ASP A 22 9.781 -10.914 -8.538 1.00 1.45 C ATOM 324 OD1 ASP A 22 10.824 -11.176 -7.927 1.00 1.65 O ATOM 325 OD2 ASP A 22 9.476 -11.526 -9.584 1.00 2.09 O ATOM 0 H ASP A 22 8.532 -7.610 -10.054 1.00 1.18 H new ATOM 0 HA ASP A 22 8.218 -7.899 -7.968 1.00 0.96 H new ATOM 0 HB2 ASP A 22 8.715 -10.052 -6.913 1.00 1.20 H new ATOM 0 HB3 ASP A 22 7.828 -10.081 -8.424 1.00 1.20 H new ATOM 330 N GLY A 23 10.052 -6.526 -7.030 1.00 0.62 N ATOM 331 CA GLY A 23 10.949 -5.805 -6.157 1.00 0.64 C ATOM 332 C GLY A 23 11.010 -6.399 -4.769 1.00 0.74 C ATOM 333 O GLY A 23 12.078 -6.516 -4.191 1.00 1.25 O ATOM 0 H GLY A 23 9.314 -5.951 -7.436 1.00 0.62 H new ATOM 0 HA2 GLY A 23 11.949 -5.802 -6.591 1.00 0.64 H new ATOM 0 HA3 GLY A 23 10.628 -4.766 -6.090 1.00 0.64 H new ATOM 337 N THR A 24 9.873 -6.775 -4.247 1.00 0.68 N ATOM 338 CA THR A 24 9.790 -7.366 -2.940 1.00 0.78 C ATOM 339 C THR A 24 8.912 -8.616 -2.978 1.00 0.70 C ATOM 340 O THR A 24 8.486 -9.048 -4.060 1.00 0.94 O ATOM 341 CB THR A 24 9.235 -6.363 -1.907 1.00 1.01 C ATOM 342 OG1 THR A 24 8.060 -5.731 -2.443 1.00 1.78 O ATOM 343 CG2 THR A 24 10.266 -5.308 -1.515 1.00 0.96 C ATOM 0 H THR A 24 8.974 -6.679 -4.720 1.00 0.68 H new ATOM 0 HA THR A 24 10.798 -7.646 -2.635 1.00 0.78 H new ATOM 0 HB THR A 24 8.984 -6.917 -1.002 1.00 1.01 H new ATOM 0 HG1 THR A 24 7.266 -6.246 -2.188 1.00 1.78 H new ATOM 0 HG21 THR A 24 9.829 -4.625 -0.786 1.00 0.96 H new ATOM 0 HG22 THR A 24 11.138 -5.796 -1.078 1.00 0.96 H new ATOM 0 HG23 THR A 24 10.569 -4.749 -2.400 1.00 0.96 H new ATOM 351 N ASP A 25 8.622 -9.179 -1.818 1.00 0.63 N ATOM 352 CA ASP A 25 7.748 -10.356 -1.718 1.00 0.57 C ATOM 353 C ASP A 25 6.812 -10.255 -0.531 1.00 0.74 C ATOM 354 O ASP A 25 5.612 -10.476 -0.669 1.00 1.73 O ATOM 355 CB ASP A 25 8.539 -11.682 -1.650 1.00 0.66 C ATOM 356 CG ASP A 25 9.188 -12.084 -2.961 1.00 1.34 C ATOM 357 OD1 ASP A 25 8.531 -12.733 -3.803 1.00 2.00 O ATOM 358 OD2 ASP A 25 10.371 -11.727 -3.187 1.00 1.86 O ATOM 0 H ASP A 25 8.977 -8.845 -0.922 1.00 0.63 H new ATOM 0 HA ASP A 25 7.158 -10.368 -2.635 1.00 0.57 H new ATOM 0 HB2 ASP A 25 9.312 -11.593 -0.887 1.00 0.66 H new ATOM 0 HB3 ASP A 25 7.866 -12.478 -1.331 1.00 0.66 H new ATOM 363 N LEU A 26 7.370 -9.930 0.629 1.00 0.53 N ATOM 364 CA LEU A 26 6.636 -9.778 1.894 1.00 0.46 C ATOM 365 C LEU A 26 5.899 -11.058 2.275 1.00 0.60 C ATOM 366 O LEU A 26 4.653 -11.146 2.215 1.00 0.86 O ATOM 367 CB LEU A 26 5.685 -8.548 1.924 1.00 0.43 C ATOM 368 CG LEU A 26 6.315 -7.141 1.832 1.00 0.42 C ATOM 369 CD1 LEU A 26 7.437 -6.954 2.840 1.00 0.71 C ATOM 370 CD2 LEU A 26 6.774 -6.810 0.428 1.00 0.79 C ATOM 0 H LEU A 26 8.371 -9.759 0.726 1.00 0.53 H new ATOM 0 HA LEU A 26 7.397 -9.584 2.650 1.00 0.46 H new ATOM 0 HB2 LEU A 26 4.979 -8.652 1.100 1.00 0.43 H new ATOM 0 HB3 LEU A 26 5.107 -8.595 2.847 1.00 0.43 H new ATOM 0 HG LEU A 26 5.527 -6.433 2.087 1.00 0.42 H new ATOM 0 HD11 LEU A 26 7.852 -5.951 2.741 1.00 0.71 H new ATOM 0 HD12 LEU A 26 7.046 -7.087 3.849 1.00 0.71 H new ATOM 0 HD13 LEU A 26 8.219 -7.690 2.655 1.00 0.71 H new ATOM 0 HD21 LEU A 26 7.210 -5.811 0.414 1.00 0.79 H new ATOM 0 HD22 LEU A 26 7.521 -7.536 0.109 1.00 0.79 H new ATOM 0 HD23 LEU A 26 5.922 -6.844 -0.251 1.00 0.79 H new ATOM 382 N SER A 27 6.659 -12.043 2.629 1.00 0.69 N ATOM 383 CA SER A 27 6.149 -13.337 2.941 1.00 0.87 C ATOM 384 C SER A 27 5.592 -13.367 4.363 1.00 0.86 C ATOM 385 O SER A 27 6.299 -13.052 5.329 1.00 1.38 O ATOM 386 CB SER A 27 7.269 -14.356 2.790 1.00 1.31 C ATOM 387 OG SER A 27 7.937 -14.205 1.531 1.00 1.77 O ATOM 0 H SER A 27 7.673 -11.968 2.711 1.00 0.69 H new ATOM 0 HA SER A 27 5.336 -13.581 2.257 1.00 0.87 H new ATOM 0 HB2 SER A 27 7.986 -14.236 3.602 1.00 1.31 H new ATOM 0 HB3 SER A 27 6.861 -15.364 2.871 1.00 1.31 H new ATOM 0 HG SER A 27 8.653 -14.870 1.459 1.00 1.77 H new ATOM 393 N GLY A 28 4.328 -13.701 4.476 1.00 0.85 N ATOM 394 CA GLY A 28 3.709 -13.842 5.763 1.00 1.04 C ATOM 395 C GLY A 28 3.040 -12.580 6.255 1.00 0.98 C ATOM 396 O GLY A 28 2.081 -12.082 5.636 1.00 1.37 O ATOM 0 H GLY A 28 3.710 -13.880 3.685 1.00 0.85 H new ATOM 0 HA2 GLY A 28 2.969 -14.641 5.715 1.00 1.04 H new ATOM 0 HA3 GLY A 28 4.463 -14.150 6.488 1.00 1.04 H new ATOM 400 N ASP A 29 3.551 -12.047 7.339 1.00 0.88 N ATOM 401 CA ASP A 29 2.972 -10.892 8.003 1.00 0.85 C ATOM 402 C ASP A 29 3.850 -9.699 7.791 1.00 0.73 C ATOM 403 O ASP A 29 4.991 -9.664 8.256 1.00 0.93 O ATOM 404 CB ASP A 29 2.798 -11.143 9.509 1.00 1.08 C ATOM 405 CG ASP A 29 1.831 -12.254 9.820 1.00 1.69 C ATOM 406 OD1 ASP A 29 0.609 -11.997 9.876 1.00 2.15 O ATOM 407 OD2 ASP A 29 2.277 -13.407 10.024 1.00 2.39 O ATOM 0 H ASP A 29 4.391 -12.404 7.794 1.00 0.88 H new ATOM 0 HA ASP A 29 1.987 -10.710 7.573 1.00 0.85 H new ATOM 0 HB2 ASP A 29 3.768 -11.382 9.945 1.00 1.08 H new ATOM 0 HB3 ASP A 29 2.452 -10.226 9.986 1.00 1.08 H new ATOM 412 N PHE A 30 3.335 -8.726 7.086 1.00 0.56 N ATOM 413 CA PHE A 30 4.108 -7.550 6.765 1.00 0.50 C ATOM 414 C PHE A 30 3.360 -6.276 7.116 1.00 0.41 C ATOM 415 O PHE A 30 3.836 -5.189 6.851 1.00 0.40 O ATOM 416 CB PHE A 30 4.487 -7.545 5.271 1.00 0.50 C ATOM 417 CG PHE A 30 3.317 -7.476 4.316 1.00 0.43 C ATOM 418 CD1 PHE A 30 2.663 -8.632 3.916 1.00 0.50 C ATOM 419 CD2 PHE A 30 2.867 -6.261 3.835 1.00 0.42 C ATOM 420 CE1 PHE A 30 1.595 -8.575 3.051 1.00 0.53 C ATOM 421 CE2 PHE A 30 1.799 -6.203 2.972 1.00 0.45 C ATOM 422 CZ PHE A 30 1.185 -7.338 2.552 1.00 0.50 C ATOM 0 H PHE A 30 2.382 -8.723 6.722 1.00 0.56 H new ATOM 0 HA PHE A 30 5.018 -7.582 7.365 1.00 0.50 H new ATOM 0 HB2 PHE A 30 5.143 -6.695 5.081 1.00 0.50 H new ATOM 0 HB3 PHE A 30 5.061 -8.446 5.054 1.00 0.50 H new ATOM 0 HD1 PHE A 30 2.997 -9.589 4.289 1.00 0.50 H new ATOM 0 HD2 PHE A 30 3.359 -5.349 4.140 1.00 0.42 H new ATOM 0 HE1 PHE A 30 1.079 -9.478 2.761 1.00 0.53 H new ATOM 0 HE2 PHE A 30 1.445 -5.244 2.624 1.00 0.45 H new ATOM 0 HZ PHE A 30 0.381 -7.284 1.833 1.00 0.50 H new ATOM 432 N LEU A 31 2.221 -6.412 7.752 1.00 0.43 N ATOM 433 CA LEU A 31 1.372 -5.263 8.037 1.00 0.44 C ATOM 434 C LEU A 31 1.946 -4.451 9.176 1.00 0.52 C ATOM 435 O LEU A 31 1.817 -3.229 9.212 1.00 0.66 O ATOM 436 CB LEU A 31 -0.078 -5.690 8.353 1.00 0.52 C ATOM 437 CG LEU A 31 -0.929 -6.285 7.206 1.00 0.68 C ATOM 438 CD1 LEU A 31 -1.015 -5.331 6.035 1.00 0.88 C ATOM 439 CD2 LEU A 31 -0.437 -7.661 6.759 1.00 1.47 C ATOM 0 H LEU A 31 1.854 -7.304 8.085 1.00 0.43 H new ATOM 0 HA LEU A 31 1.344 -4.642 7.141 1.00 0.44 H new ATOM 0 HB2 LEU A 31 -0.041 -6.425 9.157 1.00 0.52 H new ATOM 0 HB3 LEU A 31 -0.605 -4.819 8.742 1.00 0.52 H new ATOM 0 HG LEU A 31 -1.933 -6.426 7.606 1.00 0.68 H new ATOM 0 HD11 LEU A 31 -1.619 -5.778 5.245 1.00 0.88 H new ATOM 0 HD12 LEU A 31 -1.474 -4.397 6.359 1.00 0.88 H new ATOM 0 HD13 LEU A 31 -0.013 -5.130 5.655 1.00 0.88 H new ATOM 0 HD21 LEU A 31 -1.071 -8.030 5.953 1.00 1.47 H new ATOM 0 HD22 LEU A 31 0.591 -7.583 6.405 1.00 1.47 H new ATOM 0 HD23 LEU A 31 -0.480 -8.353 7.600 1.00 1.47 H new ATOM 451 N ASP A 32 2.612 -5.143 10.079 1.00 0.60 N ATOM 452 CA ASP A 32 3.251 -4.516 11.231 1.00 0.84 C ATOM 453 C ASP A 32 4.682 -4.102 10.905 1.00 0.71 C ATOM 454 O ASP A 32 5.381 -3.526 11.744 1.00 0.85 O ATOM 455 CB ASP A 32 3.226 -5.445 12.465 1.00 1.20 C ATOM 456 CG ASP A 32 3.970 -6.758 12.270 1.00 1.57 C ATOM 457 OD1 ASP A 32 3.415 -7.696 11.679 1.00 2.21 O ATOM 458 OD2 ASP A 32 5.156 -6.852 12.680 1.00 2.05 O ATOM 0 H ASP A 32 2.728 -6.156 10.040 1.00 0.60 H new ATOM 0 HA ASP A 32 2.680 -3.620 11.472 1.00 0.84 H new ATOM 0 HB2 ASP A 32 3.661 -4.916 13.313 1.00 1.20 H new ATOM 0 HB3 ASP A 32 2.189 -5.662 12.722 1.00 1.20 H new ATOM 463 N LEU A 33 5.105 -4.358 9.680 1.00 0.55 N ATOM 464 CA LEU A 33 6.439 -4.001 9.254 1.00 0.52 C ATOM 465 C LEU A 33 6.457 -2.572 8.805 1.00 0.51 C ATOM 466 O LEU A 33 5.536 -2.114 8.151 1.00 0.77 O ATOM 467 CB LEU A 33 6.937 -4.904 8.122 1.00 0.60 C ATOM 468 CG LEU A 33 7.115 -6.375 8.464 1.00 0.84 C ATOM 469 CD1 LEU A 33 7.626 -7.140 7.257 1.00 1.48 C ATOM 470 CD2 LEU A 33 8.066 -6.529 9.626 1.00 1.44 C ATOM 0 H LEU A 33 4.539 -4.813 8.964 1.00 0.55 H new ATOM 0 HA LEU A 33 7.108 -4.135 10.104 1.00 0.52 H new ATOM 0 HB2 LEU A 33 6.237 -4.828 7.290 1.00 0.60 H new ATOM 0 HB3 LEU A 33 7.893 -4.516 7.770 1.00 0.60 H new ATOM 0 HG LEU A 33 6.147 -6.787 8.749 1.00 0.84 H new ATOM 0 HD11 LEU A 33 7.748 -8.191 7.518 1.00 1.48 H new ATOM 0 HD12 LEU A 33 6.911 -7.050 6.439 1.00 1.48 H new ATOM 0 HD13 LEU A 33 8.586 -6.729 6.946 1.00 1.48 H new ATOM 0 HD21 LEU A 33 8.185 -7.587 9.861 1.00 1.44 H new ATOM 0 HD22 LEU A 33 9.035 -6.105 9.362 1.00 1.44 H new ATOM 0 HD23 LEU A 33 7.666 -6.007 10.495 1.00 1.44 H new ATOM 482 N ARG A 34 7.481 -1.866 9.162 1.00 0.35 N ATOM 483 CA ARG A 34 7.585 -0.483 8.785 1.00 0.37 C ATOM 484 C ARG A 34 8.218 -0.375 7.416 1.00 0.37 C ATOM 485 O ARG A 34 9.131 -1.138 7.094 1.00 0.49 O ATOM 486 CB ARG A 34 8.438 0.283 9.786 1.00 0.44 C ATOM 487 CG ARG A 34 7.927 0.261 11.217 1.00 0.53 C ATOM 488 CD ARG A 34 8.756 1.192 12.077 1.00 0.95 C ATOM 489 NE ARG A 34 8.710 2.556 11.543 1.00 1.56 N ATOM 490 CZ ARG A 34 9.680 3.474 11.616 1.00 2.31 C ATOM 491 NH1 ARG A 34 10.780 3.253 12.330 1.00 2.63 N ATOM 492 NH2 ARG A 34 9.529 4.615 10.966 1.00 3.28 N ATOM 0 H ARG A 34 8.261 -2.220 9.715 1.00 0.35 H new ATOM 0 HA ARG A 34 6.583 -0.055 8.769 1.00 0.37 H new ATOM 0 HB2 ARG A 34 9.447 -0.129 9.770 1.00 0.44 H new ATOM 0 HB3 ARG A 34 8.512 1.320 9.459 1.00 0.44 H new ATOM 0 HG2 ARG A 34 6.880 0.564 11.243 1.00 0.53 H new ATOM 0 HG3 ARG A 34 7.975 -0.753 11.614 1.00 0.53 H new ATOM 0 HD2 ARG A 34 8.381 1.182 13.101 1.00 0.95 H new ATOM 0 HD3 ARG A 34 9.788 0.843 12.112 1.00 0.95 H new ATOM 0 HE ARG A 34 7.851 2.833 11.068 1.00 1.56 H new ATOM 0 HH11 ARG A 34 10.894 2.373 12.833 1.00 2.63 H new ATOM 0 HH12 ARG A 34 11.510 3.964 12.375 1.00 2.63 H new ATOM 0 HH21 ARG A 34 8.684 4.783 10.421 1.00 3.28 H new ATOM 0 HH22 ARG A 34 10.258 5.327 11.010 1.00 3.28 H new ATOM 506 N PHE A 35 7.765 0.571 6.616 1.00 0.32 N ATOM 507 CA PHE A 35 8.365 0.809 5.308 1.00 0.35 C ATOM 508 C PHE A 35 9.784 1.312 5.463 1.00 0.46 C ATOM 509 O PHE A 35 10.636 1.074 4.616 1.00 0.53 O ATOM 510 CB PHE A 35 7.534 1.767 4.448 1.00 0.33 C ATOM 511 CG PHE A 35 6.264 1.162 3.919 1.00 0.34 C ATOM 512 CD1 PHE A 35 6.284 0.056 3.099 1.00 0.43 C ATOM 513 CD2 PHE A 35 5.044 1.699 4.271 1.00 0.37 C ATOM 514 CE1 PHE A 35 5.113 -0.498 2.636 1.00 0.52 C ATOM 515 CE2 PHE A 35 3.872 1.152 3.815 1.00 0.44 C ATOM 516 CZ PHE A 35 3.946 0.047 2.897 1.00 0.53 C ATOM 0 H PHE A 35 6.986 1.188 6.844 1.00 0.32 H new ATOM 0 HA PHE A 35 8.384 -0.145 4.782 1.00 0.35 H new ATOM 0 HB2 PHE A 35 7.287 2.649 5.039 1.00 0.33 H new ATOM 0 HB3 PHE A 35 8.141 2.106 3.608 1.00 0.33 H new ATOM 0 HD1 PHE A 35 7.230 -0.382 2.816 1.00 0.43 H new ATOM 0 HD2 PHE A 35 5.011 2.564 4.916 1.00 0.37 H new ATOM 0 HE1 PHE A 35 5.154 -1.401 2.045 1.00 0.52 H new ATOM 0 HE2 PHE A 35 2.917 1.541 4.137 1.00 0.44 H new ATOM 0 HZ PHE A 35 3.051 -0.331 2.426 1.00 0.53 H new ATOM 526 N GLU A 36 10.034 1.963 6.581 1.00 0.59 N ATOM 527 CA GLU A 36 11.356 2.452 6.921 1.00 0.80 C ATOM 528 C GLU A 36 12.318 1.259 7.097 1.00 0.82 C ATOM 529 O GLU A 36 13.488 1.331 6.750 1.00 0.94 O ATOM 530 CB GLU A 36 11.277 3.259 8.218 1.00 1.02 C ATOM 531 CG GLU A 36 12.576 3.931 8.629 1.00 1.13 C ATOM 532 CD GLU A 36 13.021 4.984 7.647 1.00 1.46 C ATOM 533 OE1 GLU A 36 12.551 6.137 7.747 1.00 1.87 O ATOM 534 OE2 GLU A 36 13.869 4.692 6.772 1.00 1.95 O ATOM 0 H GLU A 36 9.323 2.169 7.283 1.00 0.59 H new ATOM 0 HA GLU A 36 11.729 3.092 6.122 1.00 0.80 H new ATOM 0 HB2 GLU A 36 10.508 4.023 8.108 1.00 1.02 H new ATOM 0 HB3 GLU A 36 10.956 2.597 9.022 1.00 1.02 H new ATOM 0 HG2 GLU A 36 12.450 4.386 9.611 1.00 1.13 H new ATOM 0 HG3 GLU A 36 13.356 3.176 8.725 1.00 1.13 H new ATOM 541 N ASP A 37 11.779 0.153 7.587 1.00 0.76 N ATOM 542 CA ASP A 37 12.564 -1.051 7.854 1.00 0.84 C ATOM 543 C ASP A 37 12.947 -1.747 6.566 1.00 0.79 C ATOM 544 O ASP A 37 14.067 -2.215 6.415 1.00 0.97 O ATOM 545 CB ASP A 37 11.789 -2.024 8.746 1.00 0.93 C ATOM 546 CG ASP A 37 12.544 -3.317 9.015 1.00 1.26 C ATOM 547 OD1 ASP A 37 13.322 -3.378 9.997 1.00 1.31 O ATOM 548 OD2 ASP A 37 12.362 -4.306 8.278 1.00 1.98 O ATOM 0 H ASP A 37 10.788 0.061 7.812 1.00 0.76 H new ATOM 0 HA ASP A 37 13.471 -0.739 8.372 1.00 0.84 H new ATOM 0 HB2 ASP A 37 11.564 -1.537 9.695 1.00 0.93 H new ATOM 0 HB3 ASP A 37 10.835 -2.259 8.274 1.00 0.93 H new ATOM 553 N ILE A 38 12.028 -1.779 5.624 1.00 0.62 N ATOM 554 CA ILE A 38 12.266 -2.470 4.365 1.00 0.62 C ATOM 555 C ILE A 38 12.856 -1.553 3.299 1.00 0.63 C ATOM 556 O ILE A 38 12.842 -1.885 2.111 1.00 0.69 O ATOM 557 CB ILE A 38 11.008 -3.218 3.835 1.00 0.63 C ATOM 558 CG1 ILE A 38 9.798 -2.266 3.741 1.00 0.55 C ATOM 559 CG2 ILE A 38 10.694 -4.411 4.731 1.00 0.72 C ATOM 560 CD1 ILE A 38 8.523 -2.917 3.226 1.00 0.65 C ATOM 0 H ILE A 38 11.112 -1.338 5.701 1.00 0.62 H new ATOM 0 HA ILE A 38 13.014 -3.231 4.588 1.00 0.62 H new ATOM 0 HB ILE A 38 11.219 -3.583 2.830 1.00 0.63 H new ATOM 0 HG12 ILE A 38 9.604 -1.847 4.728 1.00 0.55 H new ATOM 0 HG13 ILE A 38 10.056 -1.434 3.086 1.00 0.55 H new ATOM 0 HG21 ILE A 38 9.812 -4.928 4.352 1.00 0.72 H new ATOM 0 HG22 ILE A 38 11.542 -5.096 4.736 1.00 0.72 H new ATOM 0 HG23 ILE A 38 10.503 -4.063 5.746 1.00 0.72 H new ATOM 0 HD11 ILE A 38 7.724 -2.176 3.192 1.00 0.65 H new ATOM 0 HD12 ILE A 38 8.695 -3.311 2.224 1.00 0.65 H new ATOM 0 HD13 ILE A 38 8.235 -3.731 3.892 1.00 0.65 H new ATOM 572 N GLY A 39 13.439 -0.442 3.754 1.00 0.66 N ATOM 573 CA GLY A 39 14.090 0.520 2.872 1.00 0.76 C ATOM 574 C GLY A 39 13.180 0.988 1.776 1.00 0.64 C ATOM 575 O GLY A 39 13.573 1.062 0.608 1.00 0.74 O ATOM 0 H GLY A 39 13.471 -0.187 4.741 1.00 0.66 H new ATOM 0 HA2 GLY A 39 14.424 1.378 3.456 1.00 0.76 H new ATOM 0 HA3 GLY A 39 14.979 0.066 2.435 1.00 0.76 H new ATOM 579 N TYR A 40 11.975 1.303 2.138 1.00 0.50 N ATOM 580 CA TYR A 40 10.990 1.626 1.174 1.00 0.41 C ATOM 581 C TYR A 40 10.946 3.110 0.931 1.00 0.40 C ATOM 582 O TYR A 40 10.610 3.892 1.828 1.00 0.57 O ATOM 583 CB TYR A 40 9.636 1.136 1.638 1.00 0.43 C ATOM 584 CG TYR A 40 8.803 0.598 0.538 1.00 0.41 C ATOM 585 CD1 TYR A 40 8.984 -0.701 0.109 1.00 0.67 C ATOM 586 CD2 TYR A 40 7.850 1.375 -0.084 1.00 0.65 C ATOM 587 CE1 TYR A 40 8.240 -1.215 -0.924 1.00 0.99 C ATOM 588 CE2 TYR A 40 7.096 0.873 -1.110 1.00 0.97 C ATOM 589 CZ TYR A 40 7.292 -0.417 -1.533 1.00 1.10 C ATOM 590 OH TYR A 40 6.554 -0.891 -2.581 1.00 1.52 O ATOM 0 H TYR A 40 11.656 1.341 3.106 1.00 0.50 H new ATOM 0 HA TYR A 40 11.249 1.133 0.237 1.00 0.41 H new ATOM 0 HB2 TYR A 40 9.776 0.361 2.392 1.00 0.43 H new ATOM 0 HB3 TYR A 40 9.105 1.957 2.119 1.00 0.43 H new ATOM 0 HD1 TYR A 40 9.722 -1.323 0.593 1.00 0.67 H new ATOM 0 HD2 TYR A 40 7.696 2.393 0.242 1.00 0.65 H new ATOM 0 HE1 TYR A 40 8.394 -2.231 -1.256 1.00 0.99 H new ATOM 0 HE2 TYR A 40 6.349 1.491 -1.585 1.00 0.97 H new ATOM 0 HH TYR A 40 5.786 -0.301 -2.734 1.00 1.52 H new ATOM 600 N ASP A 41 11.318 3.494 -0.257 1.00 0.45 N ATOM 601 CA ASP A 41 11.236 4.877 -0.688 1.00 0.57 C ATOM 602 C ASP A 41 9.792 5.267 -0.807 1.00 0.46 C ATOM 603 O ASP A 41 8.968 4.465 -1.278 1.00 0.44 O ATOM 604 CB ASP A 41 11.896 5.071 -2.059 1.00 0.78 C ATOM 605 CG ASP A 41 13.396 4.953 -2.045 1.00 1.35 C ATOM 606 OD1 ASP A 41 13.908 3.811 -2.040 1.00 2.04 O ATOM 607 OD2 ASP A 41 14.094 5.991 -2.018 1.00 1.88 O ATOM 0 H ASP A 41 11.690 2.860 -0.964 1.00 0.45 H new ATOM 0 HA ASP A 41 11.753 5.493 0.047 1.00 0.57 H new ATOM 0 HB2 ASP A 41 11.491 4.333 -2.752 1.00 0.78 H new ATOM 0 HB3 ASP A 41 11.624 6.053 -2.445 1.00 0.78 H new ATOM 612 N SER A 42 9.462 6.476 -0.411 1.00 0.46 N ATOM 613 CA SER A 42 8.109 6.943 -0.530 1.00 0.47 C ATOM 614 C SER A 42 7.662 7.067 -1.971 1.00 0.45 C ATOM 615 O SER A 42 6.498 7.040 -2.219 1.00 0.49 O ATOM 616 CB SER A 42 7.857 8.200 0.274 1.00 0.66 C ATOM 617 OG SER A 42 9.102 8.912 0.443 1.00 1.03 O ATOM 0 H SER A 42 10.113 7.148 -0.006 1.00 0.46 H new ATOM 0 HA SER A 42 7.479 6.172 -0.087 1.00 0.47 H new ATOM 0 HB2 SER A 42 7.129 8.832 -0.235 1.00 0.66 H new ATOM 0 HB3 SER A 42 7.434 7.946 1.246 1.00 0.66 H new ATOM 0 HG SER A 42 8.944 9.728 0.962 1.00 1.03 H new ATOM 622 N LEU A 43 8.590 7.189 -2.923 1.00 0.51 N ATOM 623 CA LEU A 43 8.198 7.133 -4.335 1.00 0.63 C ATOM 624 C LEU A 43 7.578 5.778 -4.642 1.00 0.56 C ATOM 625 O LEU A 43 6.512 5.702 -5.242 1.00 0.61 O ATOM 626 CB LEU A 43 9.368 7.417 -5.293 1.00 0.82 C ATOM 627 CG LEU A 43 9.077 7.161 -6.798 1.00 1.11 C ATOM 628 CD1 LEU A 43 7.870 7.956 -7.295 1.00 1.63 C ATOM 629 CD2 LEU A 43 10.295 7.469 -7.640 1.00 1.86 C ATOM 0 H LEU A 43 9.587 7.323 -2.753 1.00 0.51 H new ATOM 0 HA LEU A 43 7.465 7.923 -4.499 1.00 0.63 H new ATOM 0 HB2 LEU A 43 9.670 8.457 -5.171 1.00 0.82 H new ATOM 0 HB3 LEU A 43 10.217 6.801 -4.995 1.00 0.82 H new ATOM 0 HG LEU A 43 8.835 6.103 -6.901 1.00 1.11 H new ATOM 0 HD11 LEU A 43 7.705 7.745 -8.352 1.00 1.63 H new ATOM 0 HD12 LEU A 43 6.986 7.669 -6.726 1.00 1.63 H new ATOM 0 HD13 LEU A 43 8.057 9.022 -7.163 1.00 1.63 H new ATOM 0 HD21 LEU A 43 10.068 7.283 -8.690 1.00 1.86 H new ATOM 0 HD22 LEU A 43 10.573 8.515 -7.509 1.00 1.86 H new ATOM 0 HD23 LEU A 43 11.123 6.832 -7.329 1.00 1.86 H new ATOM 641 N ALA A 44 8.217 4.719 -4.174 1.00 0.50 N ATOM 642 CA ALA A 44 7.712 3.373 -4.373 1.00 0.48 C ATOM 643 C ALA A 44 6.392 3.213 -3.623 1.00 0.41 C ATOM 644 O ALA A 44 5.460 2.574 -4.096 1.00 0.47 O ATOM 645 CB ALA A 44 8.736 2.344 -3.905 1.00 0.51 C ATOM 0 H ALA A 44 9.091 4.767 -3.651 1.00 0.50 H new ATOM 0 HA ALA A 44 7.536 3.205 -5.436 1.00 0.48 H new ATOM 0 HB1 ALA A 44 8.341 1.340 -4.062 1.00 0.51 H new ATOM 0 HB2 ALA A 44 9.658 2.464 -4.474 1.00 0.51 H new ATOM 0 HB3 ALA A 44 8.942 2.492 -2.845 1.00 0.51 H new ATOM 651 N LEU A 45 6.318 3.845 -2.465 1.00 0.34 N ATOM 652 CA LEU A 45 5.120 3.841 -1.646 1.00 0.31 C ATOM 653 C LEU A 45 3.977 4.597 -2.346 1.00 0.32 C ATOM 654 O LEU A 45 2.850 4.108 -2.407 1.00 0.34 O ATOM 655 CB LEU A 45 5.435 4.432 -0.269 1.00 0.29 C ATOM 656 CG LEU A 45 4.287 4.500 0.729 1.00 0.33 C ATOM 657 CD1 LEU A 45 3.670 3.129 0.921 1.00 0.86 C ATOM 658 CD2 LEU A 45 4.791 5.039 2.054 1.00 0.86 C ATOM 0 H LEU A 45 7.091 4.377 -2.065 1.00 0.34 H new ATOM 0 HA LEU A 45 4.783 2.814 -1.506 1.00 0.31 H new ATOM 0 HB2 LEU A 45 6.238 3.845 0.177 1.00 0.29 H new ATOM 0 HB3 LEU A 45 5.820 5.442 -0.413 1.00 0.29 H new ATOM 0 HG LEU A 45 3.521 5.170 0.340 1.00 0.33 H new ATOM 0 HD11 LEU A 45 2.851 3.196 1.637 1.00 0.86 H new ATOM 0 HD12 LEU A 45 3.289 2.765 -0.033 1.00 0.86 H new ATOM 0 HD13 LEU A 45 4.426 2.439 1.297 1.00 0.86 H new ATOM 0 HD21 LEU A 45 3.966 5.086 2.765 1.00 0.86 H new ATOM 0 HD22 LEU A 45 5.568 4.381 2.443 1.00 0.86 H new ATOM 0 HD23 LEU A 45 5.201 6.038 1.908 1.00 0.86 H new ATOM 670 N MET A 46 4.296 5.764 -2.896 1.00 0.35 N ATOM 671 CA MET A 46 3.355 6.578 -3.677 1.00 0.39 C ATOM 672 C MET A 46 2.850 5.795 -4.838 1.00 0.41 C ATOM 673 O MET A 46 1.665 5.768 -5.110 1.00 0.46 O ATOM 674 CB MET A 46 4.026 7.836 -4.244 1.00 0.46 C ATOM 675 CG MET A 46 4.372 8.906 -3.245 1.00 0.50 C ATOM 676 SD MET A 46 2.923 9.599 -2.448 1.00 0.85 S ATOM 677 CE MET A 46 2.028 10.211 -3.875 1.00 1.73 C ATOM 0 H MET A 46 5.223 6.181 -2.815 1.00 0.35 H new ATOM 0 HA MET A 46 2.548 6.862 -3.002 1.00 0.39 H new ATOM 0 HB2 MET A 46 4.940 7.536 -4.757 1.00 0.46 H new ATOM 0 HB3 MET A 46 3.366 8.268 -4.996 1.00 0.46 H new ATOM 0 HG2 MET A 46 5.035 8.489 -2.487 1.00 0.50 H new ATOM 0 HG3 MET A 46 4.922 9.702 -3.747 1.00 0.50 H new ATOM 0 HE1 MET A 46 1.887 11.288 -3.782 1.00 1.73 H new ATOM 0 HE2 MET A 46 2.596 9.996 -4.780 1.00 1.73 H new ATOM 0 HE3 MET A 46 1.056 9.722 -3.932 1.00 1.73 H new ATOM 687 N GLU A 47 3.770 5.153 -5.517 1.00 0.40 N ATOM 688 CA GLU A 47 3.467 4.393 -6.687 1.00 0.44 C ATOM 689 C GLU A 47 2.582 3.195 -6.323 1.00 0.42 C ATOM 690 O GLU A 47 1.630 2.903 -7.023 1.00 0.50 O ATOM 691 CB GLU A 47 4.759 3.980 -7.374 1.00 0.49 C ATOM 692 CG GLU A 47 4.567 3.491 -8.789 1.00 0.71 C ATOM 693 CD GLU A 47 5.856 3.120 -9.459 1.00 0.88 C ATOM 694 OE1 GLU A 47 6.569 4.022 -9.963 1.00 1.43 O ATOM 695 OE2 GLU A 47 6.183 1.912 -9.529 1.00 1.63 O ATOM 0 H GLU A 47 4.758 5.149 -5.263 1.00 0.40 H new ATOM 0 HA GLU A 47 2.901 5.001 -7.393 1.00 0.44 H new ATOM 0 HB2 GLU A 47 5.443 4.829 -7.382 1.00 0.49 H new ATOM 0 HB3 GLU A 47 5.235 3.193 -6.789 1.00 0.49 H new ATOM 0 HG2 GLU A 47 3.905 2.625 -8.782 1.00 0.71 H new ATOM 0 HG3 GLU A 47 4.071 4.267 -9.372 1.00 0.71 H new ATOM 702 N THR A 48 2.882 2.550 -5.195 1.00 0.38 N ATOM 703 CA THR A 48 2.060 1.466 -4.662 1.00 0.38 C ATOM 704 C THR A 48 0.644 1.978 -4.376 1.00 0.37 C ATOM 705 O THR A 48 -0.346 1.362 -4.794 1.00 0.41 O ATOM 706 CB THR A 48 2.681 0.901 -3.358 1.00 0.39 C ATOM 707 OG1 THR A 48 3.966 0.353 -3.644 1.00 0.47 O ATOM 708 CG2 THR A 48 1.801 -0.184 -2.747 1.00 0.42 C ATOM 0 H THR A 48 3.701 2.765 -4.627 1.00 0.38 H new ATOM 0 HA THR A 48 2.016 0.669 -5.404 1.00 0.38 H new ATOM 0 HB THR A 48 2.766 1.718 -2.642 1.00 0.39 H new ATOM 0 HG1 THR A 48 4.609 1.080 -3.781 1.00 0.47 H new ATOM 0 HG21 THR A 48 2.265 -0.558 -1.835 1.00 0.42 H new ATOM 0 HG22 THR A 48 0.821 0.232 -2.511 1.00 0.42 H new ATOM 0 HG23 THR A 48 1.686 -1.002 -3.458 1.00 0.42 H new ATOM 716 N ALA A 49 0.559 3.099 -3.663 1.00 0.35 N ATOM 717 CA ALA A 49 -0.711 3.717 -3.342 1.00 0.38 C ATOM 718 C ALA A 49 -1.477 4.041 -4.615 1.00 0.40 C ATOM 719 O ALA A 49 -2.615 3.626 -4.767 1.00 0.42 O ATOM 720 CB ALA A 49 -0.507 4.971 -2.504 1.00 0.42 C ATOM 0 H ALA A 49 1.370 3.598 -3.296 1.00 0.35 H new ATOM 0 HA ALA A 49 -1.298 3.011 -2.754 1.00 0.38 H new ATOM 0 HB1 ALA A 49 -1.475 5.417 -2.276 1.00 0.42 H new ATOM 0 HB2 ALA A 49 0.000 4.709 -1.575 1.00 0.42 H new ATOM 0 HB3 ALA A 49 0.100 5.686 -3.060 1.00 0.42 H new ATOM 726 N ALA A 50 -0.811 4.721 -5.546 1.00 0.43 N ATOM 727 CA ALA A 50 -1.398 5.104 -6.829 1.00 0.48 C ATOM 728 C ALA A 50 -1.894 3.887 -7.596 1.00 0.47 C ATOM 729 O ALA A 50 -2.993 3.907 -8.162 1.00 0.51 O ATOM 730 CB ALA A 50 -0.398 5.890 -7.668 1.00 0.58 C ATOM 0 H ALA A 50 0.156 5.024 -5.431 1.00 0.43 H new ATOM 0 HA ALA A 50 -2.256 5.744 -6.621 1.00 0.48 H new ATOM 0 HB1 ALA A 50 -0.856 6.164 -8.618 1.00 0.58 H new ATOM 0 HB2 ALA A 50 -0.104 6.793 -7.133 1.00 0.58 H new ATOM 0 HB3 ALA A 50 0.483 5.276 -7.854 1.00 0.58 H new ATOM 736 N ARG A 51 -1.077 2.838 -7.592 1.00 0.46 N ATOM 737 CA ARG A 51 -1.378 1.548 -8.209 1.00 0.51 C ATOM 738 C ARG A 51 -2.698 1.021 -7.646 1.00 0.49 C ATOM 739 O ARG A 51 -3.618 0.687 -8.393 1.00 0.62 O ATOM 740 CB ARG A 51 -0.258 0.576 -7.841 1.00 0.57 C ATOM 741 CG ARG A 51 -0.265 -0.781 -8.514 1.00 0.79 C ATOM 742 CD ARG A 51 0.343 -0.744 -9.910 1.00 0.80 C ATOM 743 NE ARG A 51 -0.521 -0.192 -10.957 1.00 1.38 N ATOM 744 CZ ARG A 51 -0.602 -0.728 -12.188 1.00 1.81 C ATOM 745 NH1 ARG A 51 0.091 -1.834 -12.480 1.00 1.82 N ATOM 746 NH2 ARG A 51 -1.384 -0.194 -13.110 1.00 2.77 N ATOM 0 H ARG A 51 -0.160 2.862 -7.146 1.00 0.46 H new ATOM 0 HA ARG A 51 -1.457 1.651 -9.291 1.00 0.51 H new ATOM 0 HB2 ARG A 51 0.694 1.058 -8.065 1.00 0.57 H new ATOM 0 HB3 ARG A 51 -0.290 0.418 -6.763 1.00 0.57 H new ATOM 0 HG2 ARG A 51 0.289 -1.491 -7.899 1.00 0.79 H new ATOM 0 HG3 ARG A 51 -1.290 -1.146 -8.577 1.00 0.79 H new ATOM 0 HD2 ARG A 51 1.261 -0.157 -9.873 1.00 0.80 H new ATOM 0 HD3 ARG A 51 0.625 -1.758 -10.192 1.00 0.80 H new ATOM 0 HE ARG A 51 -1.084 0.632 -10.744 1.00 1.38 H new ATOM 0 HH11 ARG A 51 0.680 -2.269 -11.770 1.00 1.82 H new ATOM 0 HH12 ARG A 51 0.031 -2.242 -13.413 1.00 1.82 H new ATOM 0 HH21 ARG A 51 -1.936 0.636 -12.892 1.00 2.77 H new ATOM 0 HH22 ARG A 51 -1.435 -0.611 -14.039 1.00 2.77 H new ATOM 760 N LEU A 52 -2.783 0.992 -6.320 1.00 0.41 N ATOM 761 CA LEU A 52 -3.968 0.531 -5.613 1.00 0.40 C ATOM 762 C LEU A 52 -5.176 1.401 -5.921 1.00 0.37 C ATOM 763 O LEU A 52 -6.258 0.885 -6.215 1.00 0.41 O ATOM 764 CB LEU A 52 -3.720 0.494 -4.100 1.00 0.39 C ATOM 765 CG LEU A 52 -2.744 -0.568 -3.598 1.00 0.46 C ATOM 766 CD1 LEU A 52 -2.465 -0.373 -2.118 1.00 0.49 C ATOM 767 CD2 LEU A 52 -3.314 -1.955 -3.835 1.00 0.56 C ATOM 0 H LEU A 52 -2.026 1.290 -5.704 1.00 0.41 H new ATOM 0 HA LEU A 52 -4.180 -0.480 -5.961 1.00 0.40 H new ATOM 0 HB2 LEU A 52 -3.350 1.472 -3.790 1.00 0.39 H new ATOM 0 HB3 LEU A 52 -4.677 0.342 -3.600 1.00 0.39 H new ATOM 0 HG LEU A 52 -1.809 -0.467 -4.149 1.00 0.46 H new ATOM 0 HD11 LEU A 52 -1.768 -1.138 -1.775 1.00 0.49 H new ATOM 0 HD12 LEU A 52 -2.030 0.613 -1.957 1.00 0.49 H new ATOM 0 HD13 LEU A 52 -3.397 -0.455 -1.558 1.00 0.49 H new ATOM 0 HD21 LEU A 52 -2.610 -2.704 -3.473 1.00 0.56 H new ATOM 0 HD22 LEU A 52 -4.258 -2.056 -3.300 1.00 0.56 H new ATOM 0 HD23 LEU A 52 -3.483 -2.101 -4.902 1.00 0.56 H new ATOM 779 N GLU A 53 -4.994 2.714 -5.886 1.00 0.37 N ATOM 780 CA GLU A 53 -6.096 3.623 -6.140 1.00 0.38 C ATOM 781 C GLU A 53 -6.630 3.432 -7.541 1.00 0.40 C ATOM 782 O GLU A 53 -7.823 3.302 -7.736 1.00 0.44 O ATOM 783 CB GLU A 53 -5.716 5.065 -6.044 1.00 0.46 C ATOM 784 CG GLU A 53 -4.947 5.536 -4.854 1.00 0.64 C ATOM 785 CD GLU A 53 -4.549 6.969 -5.075 1.00 1.43 C ATOM 786 OE1 GLU A 53 -5.325 7.872 -4.754 1.00 1.52 O ATOM 787 OE2 GLU A 53 -3.415 7.218 -5.507 1.00 2.19 O ATOM 0 H GLU A 53 -4.102 3.167 -5.686 1.00 0.37 H new ATOM 0 HA GLU A 53 -6.833 3.386 -5.373 1.00 0.38 H new ATOM 0 HB2 GLU A 53 -5.132 5.310 -6.931 1.00 0.46 H new ATOM 0 HB3 GLU A 53 -6.634 5.651 -6.095 1.00 0.46 H new ATOM 0 HG2 GLU A 53 -5.553 5.447 -3.953 1.00 0.64 H new ATOM 0 HG3 GLU A 53 -4.062 4.916 -4.706 1.00 0.64 H new ATOM 794 N SER A 54 -5.733 3.399 -8.496 1.00 0.44 N ATOM 795 CA SER A 54 -6.083 3.307 -9.892 1.00 0.51 C ATOM 796 C SER A 54 -6.760 1.957 -10.194 1.00 0.51 C ATOM 797 O SER A 54 -7.760 1.889 -10.924 1.00 0.58 O ATOM 798 CB SER A 54 -4.810 3.512 -10.737 1.00 0.61 C ATOM 799 OG SER A 54 -5.087 3.595 -12.121 1.00 1.18 O ATOM 0 H SER A 54 -4.728 3.436 -8.324 1.00 0.44 H new ATOM 0 HA SER A 54 -6.803 4.085 -10.148 1.00 0.51 H new ATOM 0 HB2 SER A 54 -4.307 4.424 -10.415 1.00 0.61 H new ATOM 0 HB3 SER A 54 -4.121 2.687 -10.556 1.00 0.61 H new ATOM 0 HG SER A 54 -4.251 3.726 -12.615 1.00 1.18 H new ATOM 805 N ARG A 55 -6.264 0.906 -9.570 1.00 0.49 N ATOM 806 CA ARG A 55 -6.775 -0.432 -9.794 1.00 0.53 C ATOM 807 C ARG A 55 -8.140 -0.668 -9.111 1.00 0.54 C ATOM 808 O ARG A 55 -8.973 -1.422 -9.628 1.00 0.67 O ATOM 809 CB ARG A 55 -5.721 -1.472 -9.347 1.00 0.60 C ATOM 810 CG ARG A 55 -6.115 -2.937 -9.523 1.00 0.76 C ATOM 811 CD ARG A 55 -4.946 -3.868 -9.195 1.00 0.93 C ATOM 812 NE ARG A 55 -3.826 -3.693 -10.131 1.00 1.46 N ATOM 813 CZ ARG A 55 -2.521 -3.942 -9.864 1.00 2.05 C ATOM 814 NH1 ARG A 55 -2.138 -4.411 -8.681 1.00 2.15 N ATOM 815 NH2 ARG A 55 -1.610 -3.740 -10.798 1.00 2.93 N ATOM 0 H ARG A 55 -5.499 0.955 -8.897 1.00 0.49 H new ATOM 0 HA ARG A 55 -6.956 -0.550 -10.862 1.00 0.53 H new ATOM 0 HB2 ARG A 55 -4.802 -1.293 -9.906 1.00 0.60 H new ATOM 0 HB3 ARG A 55 -5.493 -1.301 -8.295 1.00 0.60 H new ATOM 0 HG2 ARG A 55 -6.961 -3.169 -8.876 1.00 0.76 H new ATOM 0 HG3 ARG A 55 -6.442 -3.108 -10.549 1.00 0.76 H new ATOM 0 HD2 ARG A 55 -4.603 -3.676 -8.178 1.00 0.93 H new ATOM 0 HD3 ARG A 55 -5.287 -4.903 -9.226 1.00 0.93 H new ATOM 0 HE ARG A 55 -4.052 -3.353 -11.066 1.00 1.46 H new ATOM 0 HH11 ARG A 55 -2.831 -4.590 -7.955 1.00 2.15 H new ATOM 0 HH12 ARG A 55 -1.151 -4.592 -8.499 1.00 2.15 H new ATOM 0 HH21 ARG A 55 -1.889 -3.397 -11.717 1.00 2.93 H new ATOM 0 HH22 ARG A 55 -0.627 -3.926 -10.600 1.00 2.93 H new ATOM 829 N TYR A 56 -8.390 -0.013 -7.984 1.00 0.51 N ATOM 830 CA TYR A 56 -9.625 -0.288 -7.232 1.00 0.59 C ATOM 831 C TYR A 56 -10.614 0.889 -7.162 1.00 0.64 C ATOM 832 O TYR A 56 -11.749 0.714 -6.740 1.00 0.81 O ATOM 833 CB TYR A 56 -9.298 -0.824 -5.839 1.00 0.66 C ATOM 834 CG TYR A 56 -8.450 -2.075 -5.887 1.00 0.71 C ATOM 835 CD1 TYR A 56 -9.011 -3.312 -6.170 1.00 0.89 C ATOM 836 CD2 TYR A 56 -7.082 -2.013 -5.670 1.00 0.71 C ATOM 837 CE1 TYR A 56 -8.230 -4.447 -6.230 1.00 0.99 C ATOM 838 CE2 TYR A 56 -6.298 -3.139 -5.726 1.00 0.82 C ATOM 839 CZ TYR A 56 -6.871 -4.351 -6.003 1.00 0.95 C ATOM 840 OH TYR A 56 -6.083 -5.471 -6.069 1.00 1.09 O ATOM 0 H TYR A 56 -7.779 0.693 -7.573 1.00 0.51 H new ATOM 0 HA TYR A 56 -10.149 -1.055 -7.802 1.00 0.59 H new ATOM 0 HB2 TYR A 56 -8.775 -0.055 -5.271 1.00 0.66 H new ATOM 0 HB3 TYR A 56 -10.226 -1.037 -5.308 1.00 0.66 H new ATOM 0 HD1 TYR A 56 -10.074 -3.387 -6.346 1.00 0.89 H new ATOM 0 HD2 TYR A 56 -6.624 -1.060 -5.452 1.00 0.71 H new ATOM 0 HE1 TYR A 56 -8.678 -5.404 -6.453 1.00 0.99 H new ATOM 0 HE2 TYR A 56 -5.234 -3.069 -5.552 1.00 0.82 H new ATOM 0 HH TYR A 56 -5.152 -5.227 -5.885 1.00 1.09 H new ATOM 850 N GLY A 57 -10.193 2.067 -7.554 1.00 0.59 N ATOM 851 CA GLY A 57 -11.107 3.208 -7.584 1.00 0.67 C ATOM 852 C GLY A 57 -11.132 4.009 -6.291 1.00 0.66 C ATOM 853 O GLY A 57 -12.145 4.608 -5.941 1.00 0.88 O ATOM 0 H GLY A 57 -9.240 2.270 -7.855 1.00 0.59 H new ATOM 0 HA2 GLY A 57 -10.823 3.868 -8.404 1.00 0.67 H new ATOM 0 HA3 GLY A 57 -12.114 2.849 -7.798 1.00 0.67 H new ATOM 857 N VAL A 58 -10.023 4.038 -5.592 1.00 0.49 N ATOM 858 CA VAL A 58 -9.946 4.777 -4.337 1.00 0.47 C ATOM 859 C VAL A 58 -9.103 6.020 -4.492 1.00 0.44 C ATOM 860 O VAL A 58 -8.572 6.275 -5.576 1.00 0.46 O ATOM 861 CB VAL A 58 -9.463 3.935 -3.122 1.00 0.51 C ATOM 862 CG1 VAL A 58 -10.377 2.764 -2.911 1.00 0.68 C ATOM 863 CG2 VAL A 58 -8.041 3.448 -3.300 1.00 0.64 C ATOM 0 H VAL A 58 -9.161 3.564 -5.862 1.00 0.49 H new ATOM 0 HA VAL A 58 -10.973 5.060 -4.108 1.00 0.47 H new ATOM 0 HB VAL A 58 -9.486 4.583 -2.246 1.00 0.51 H new ATOM 0 HG11 VAL A 58 -10.030 2.181 -2.058 1.00 0.68 H new ATOM 0 HG12 VAL A 58 -11.388 3.122 -2.719 1.00 0.68 H new ATOM 0 HG13 VAL A 58 -10.377 2.137 -3.803 1.00 0.68 H new ATOM 0 HG21 VAL A 58 -7.744 2.864 -2.428 1.00 0.64 H new ATOM 0 HG22 VAL A 58 -7.979 2.825 -4.192 1.00 0.64 H new ATOM 0 HG23 VAL A 58 -7.374 4.304 -3.408 1.00 0.64 H new ATOM 873 N SER A 59 -9.010 6.803 -3.452 1.00 0.46 N ATOM 874 CA SER A 59 -8.207 7.992 -3.479 1.00 0.54 C ATOM 875 C SER A 59 -7.401 8.182 -2.184 1.00 0.51 C ATOM 876 O SER A 59 -7.959 8.374 -1.105 1.00 0.66 O ATOM 877 CB SER A 59 -9.084 9.202 -3.821 1.00 0.73 C ATOM 878 OG SER A 59 -10.378 9.099 -3.214 1.00 1.33 O ATOM 0 H SER A 59 -9.487 6.635 -2.566 1.00 0.46 H new ATOM 0 HA SER A 59 -7.459 7.888 -4.265 1.00 0.54 H new ATOM 0 HB2 SER A 59 -8.594 10.115 -3.484 1.00 0.73 H new ATOM 0 HB3 SER A 59 -9.193 9.280 -4.903 1.00 0.73 H new ATOM 0 HG SER A 59 -10.913 9.886 -3.449 1.00 1.33 H new ATOM 884 N ILE A 60 -6.099 8.073 -2.312 1.00 0.47 N ATOM 885 CA ILE A 60 -5.156 8.246 -1.224 1.00 0.44 C ATOM 886 C ILE A 60 -4.286 9.453 -1.574 1.00 0.35 C ATOM 887 O ILE A 60 -3.492 9.394 -2.519 1.00 0.37 O ATOM 888 CB ILE A 60 -4.240 6.981 -1.035 1.00 0.52 C ATOM 889 CG1 ILE A 60 -5.087 5.705 -0.843 1.00 0.73 C ATOM 890 CG2 ILE A 60 -3.262 7.162 0.141 1.00 0.50 C ATOM 891 CD1 ILE A 60 -6.031 5.747 0.345 1.00 0.61 C ATOM 0 H ILE A 60 -5.650 7.855 -3.202 1.00 0.47 H new ATOM 0 HA ILE A 60 -5.700 8.391 -0.291 1.00 0.44 H new ATOM 0 HB ILE A 60 -3.652 6.868 -1.946 1.00 0.52 H new ATOM 0 HG12 ILE A 60 -5.670 5.532 -1.748 1.00 0.73 H new ATOM 0 HG13 ILE A 60 -4.417 4.853 -0.728 1.00 0.73 H new ATOM 0 HG21 ILE A 60 -2.645 6.269 0.242 1.00 0.50 H new ATOM 0 HG22 ILE A 60 -2.623 8.025 -0.047 1.00 0.50 H new ATOM 0 HG23 ILE A 60 -3.825 7.320 1.061 1.00 0.50 H new ATOM 0 HD11 ILE A 60 -6.585 4.810 0.403 1.00 0.61 H new ATOM 0 HD12 ILE A 60 -5.457 5.886 1.261 1.00 0.61 H new ATOM 0 HD13 ILE A 60 -6.730 6.575 0.225 1.00 0.61 H new ATOM 903 N PRO A 61 -4.459 10.572 -0.858 1.00 0.38 N ATOM 904 CA PRO A 61 -3.746 11.825 -1.145 1.00 0.40 C ATOM 905 C PRO A 61 -2.228 11.682 -1.047 1.00 0.34 C ATOM 906 O PRO A 61 -1.724 10.976 -0.177 1.00 0.30 O ATOM 907 CB PRO A 61 -4.265 12.795 -0.076 1.00 0.52 C ATOM 908 CG PRO A 61 -5.543 12.193 0.394 1.00 0.57 C ATOM 909 CD PRO A 61 -5.356 10.714 0.300 1.00 0.50 C ATOM 0 HA PRO A 61 -3.928 12.160 -2.166 1.00 0.40 H new ATOM 0 HB2 PRO A 61 -3.553 12.900 0.742 1.00 0.52 H new ATOM 0 HB3 PRO A 61 -4.425 13.791 -0.489 1.00 0.52 H new ATOM 0 HG2 PRO A 61 -5.764 12.495 1.418 1.00 0.57 H new ATOM 0 HG3 PRO A 61 -6.380 12.521 -0.223 1.00 0.57 H new ATOM 0 HD2 PRO A 61 -4.913 10.304 1.208 1.00 0.50 H new ATOM 0 HD3 PRO A 61 -6.302 10.196 0.145 1.00 0.50 H new ATOM 917 N ASP A 62 -1.533 12.377 -1.932 1.00 0.43 N ATOM 918 CA ASP A 62 -0.052 12.367 -2.062 1.00 0.48 C ATOM 919 C ASP A 62 0.646 12.542 -0.724 1.00 0.43 C ATOM 920 O ASP A 62 1.464 11.717 -0.314 1.00 0.47 O ATOM 921 CB ASP A 62 0.419 13.509 -2.987 1.00 0.71 C ATOM 922 CG ASP A 62 -0.122 13.431 -4.391 1.00 1.29 C ATOM 923 OD1 ASP A 62 -1.254 13.866 -4.636 1.00 1.64 O ATOM 924 OD2 ASP A 62 0.579 12.908 -5.285 1.00 2.10 O ATOM 0 H ASP A 62 -1.983 12.991 -2.612 1.00 0.43 H new ATOM 0 HA ASP A 62 0.209 11.394 -2.478 1.00 0.48 H new ATOM 0 HB2 ASP A 62 0.123 14.462 -2.548 1.00 0.71 H new ATOM 0 HB3 ASP A 62 1.508 13.502 -3.029 1.00 0.71 H new ATOM 929 N ASP A 63 0.268 13.593 -0.023 1.00 0.46 N ATOM 930 CA ASP A 63 0.908 13.963 1.243 1.00 0.55 C ATOM 931 C ASP A 63 0.643 12.940 2.310 1.00 0.46 C ATOM 932 O ASP A 63 1.402 12.815 3.243 1.00 0.52 O ATOM 933 CB ASP A 63 0.447 15.340 1.743 1.00 0.78 C ATOM 934 CG ASP A 63 0.821 16.478 0.827 1.00 1.38 C ATOM 935 OD1 ASP A 63 1.952 16.972 0.898 1.00 1.57 O ATOM 936 OD2 ASP A 63 -0.041 16.922 0.027 1.00 2.18 O ATOM 0 H ASP A 63 -0.487 14.218 -0.306 1.00 0.46 H new ATOM 0 HA ASP A 63 1.978 14.006 1.041 1.00 0.55 H new ATOM 0 HB2 ASP A 63 -0.636 15.327 1.867 1.00 0.78 H new ATOM 0 HB3 ASP A 63 0.879 15.522 2.727 1.00 0.78 H new ATOM 941 N VAL A 64 -0.439 12.210 2.158 1.00 0.42 N ATOM 942 CA VAL A 64 -0.830 11.196 3.116 1.00 0.43 C ATOM 943 C VAL A 64 -0.144 9.871 2.764 1.00 0.38 C ATOM 944 O VAL A 64 0.387 9.192 3.636 1.00 0.47 O ATOM 945 CB VAL A 64 -2.372 11.012 3.124 1.00 0.51 C ATOM 946 CG1 VAL A 64 -2.798 9.978 4.157 1.00 0.60 C ATOM 947 CG2 VAL A 64 -3.067 12.340 3.389 1.00 0.58 C ATOM 0 H VAL A 64 -1.075 12.302 1.366 1.00 0.42 H new ATOM 0 HA VAL A 64 -0.520 11.514 4.112 1.00 0.43 H new ATOM 0 HB VAL A 64 -2.670 10.650 2.140 1.00 0.51 H new ATOM 0 HG11 VAL A 64 -3.883 9.871 4.139 1.00 0.60 H new ATOM 0 HG12 VAL A 64 -2.335 9.019 3.924 1.00 0.60 H new ATOM 0 HG13 VAL A 64 -2.482 10.302 5.148 1.00 0.60 H new ATOM 0 HG21 VAL A 64 -4.147 12.192 3.391 1.00 0.58 H new ATOM 0 HG22 VAL A 64 -2.752 12.728 4.358 1.00 0.58 H new ATOM 0 HG23 VAL A 64 -2.800 13.052 2.608 1.00 0.58 H new ATOM 957 N ALA A 65 -0.141 9.542 1.475 1.00 0.31 N ATOM 958 CA ALA A 65 0.449 8.303 0.957 1.00 0.35 C ATOM 959 C ALA A 65 1.904 8.181 1.329 1.00 0.43 C ATOM 960 O ALA A 65 2.359 7.126 1.705 1.00 0.53 O ATOM 961 CB ALA A 65 0.315 8.234 -0.549 1.00 0.40 C ATOM 0 H ALA A 65 -0.551 10.131 0.751 1.00 0.31 H new ATOM 0 HA ALA A 65 -0.097 7.477 1.412 1.00 0.35 H new ATOM 0 HB1 ALA A 65 0.759 7.307 -0.912 1.00 0.40 H new ATOM 0 HB2 ALA A 65 -0.740 8.262 -0.822 1.00 0.40 H new ATOM 0 HB3 ALA A 65 0.829 9.083 -0.999 1.00 0.40 H new ATOM 967 N GLY A 66 2.625 9.272 1.255 1.00 0.48 N ATOM 968 CA GLY A 66 4.027 9.236 1.601 1.00 0.61 C ATOM 969 C GLY A 66 4.268 9.233 3.104 1.00 0.63 C ATOM 970 O GLY A 66 5.409 9.157 3.551 1.00 0.88 O ATOM 0 H GLY A 66 2.273 10.184 0.963 1.00 0.48 H new ATOM 0 HA2 GLY A 66 4.481 8.347 1.164 1.00 0.61 H new ATOM 0 HA3 GLY A 66 4.527 10.098 1.160 1.00 0.61 H new ATOM 974 N ARG A 67 3.202 9.312 3.884 1.00 0.56 N ATOM 975 CA ARG A 67 3.317 9.344 5.331 1.00 0.63 C ATOM 976 C ARG A 67 2.862 8.043 5.978 1.00 0.51 C ATOM 977 O ARG A 67 2.979 7.899 7.190 1.00 0.69 O ATOM 978 CB ARG A 67 2.529 10.520 5.936 1.00 0.84 C ATOM 979 CG ARG A 67 3.064 11.897 5.583 1.00 1.49 C ATOM 980 CD ARG A 67 4.488 12.087 6.063 1.00 2.24 C ATOM 981 NE ARG A 67 4.604 11.961 7.520 1.00 2.85 N ATOM 982 CZ ARG A 67 5.669 11.456 8.159 1.00 3.81 C ATOM 983 NH1 ARG A 67 6.729 11.026 7.464 1.00 4.32 N ATOM 984 NH2 ARG A 67 5.668 11.376 9.481 1.00 4.63 N ATOM 0 H ARG A 67 2.244 9.355 3.536 1.00 0.56 H new ATOM 0 HA ARG A 67 4.378 9.478 5.544 1.00 0.63 H new ATOM 0 HB2 ARG A 67 1.493 10.453 5.605 1.00 0.84 H new ATOM 0 HB3 ARG A 67 2.524 10.415 7.021 1.00 0.84 H new ATOM 0 HG2 ARG A 67 3.023 12.037 4.503 1.00 1.49 H new ATOM 0 HG3 ARG A 67 2.425 12.660 6.028 1.00 1.49 H new ATOM 0 HD2 ARG A 67 5.132 11.350 5.584 1.00 2.24 H new ATOM 0 HD3 ARG A 67 4.845 13.070 5.756 1.00 2.24 H new ATOM 0 HE ARG A 67 3.819 12.280 8.087 1.00 2.85 H new ATOM 0 HH11 ARG A 67 6.728 11.082 6.446 1.00 4.32 H new ATOM 0 HH12 ARG A 67 7.538 10.642 7.953 1.00 4.32 H new ATOM 0 HH21 ARG A 67 4.858 11.698 10.011 1.00 4.63 H new ATOM 0 HH22 ARG A 67 6.477 10.992 9.969 1.00 4.63 H new ATOM 998 N VAL A 68 2.334 7.111 5.198 1.00 0.39 N ATOM 999 CA VAL A 68 1.865 5.837 5.759 1.00 0.37 C ATOM 1000 C VAL A 68 3.048 4.904 6.059 1.00 0.38 C ATOM 1001 O VAL A 68 3.603 4.272 5.178 1.00 0.58 O ATOM 1002 CB VAL A 68 0.755 5.149 4.883 1.00 0.40 C ATOM 1003 CG1 VAL A 68 -0.498 5.992 4.903 1.00 0.50 C ATOM 1004 CG2 VAL A 68 1.181 4.918 3.440 1.00 0.42 C ATOM 0 H VAL A 68 2.217 7.203 4.189 1.00 0.39 H new ATOM 0 HA VAL A 68 1.376 6.063 6.707 1.00 0.37 H new ATOM 0 HB VAL A 68 0.574 4.168 5.322 1.00 0.40 H new ATOM 0 HG11 VAL A 68 -1.267 5.515 4.296 1.00 0.50 H new ATOM 0 HG12 VAL A 68 -0.854 6.090 5.928 1.00 0.50 H new ATOM 0 HG13 VAL A 68 -0.278 6.980 4.499 1.00 0.50 H new ATOM 0 HG21 VAL A 68 0.368 4.440 2.893 1.00 0.42 H new ATOM 0 HG22 VAL A 68 1.420 5.874 2.974 1.00 0.42 H new ATOM 0 HG23 VAL A 68 2.060 4.274 3.419 1.00 0.42 H new ATOM 1014 N ASP A 69 3.458 4.900 7.320 1.00 0.43 N ATOM 1015 CA ASP A 69 4.672 4.189 7.779 1.00 0.52 C ATOM 1016 C ASP A 69 4.582 2.672 7.632 1.00 0.35 C ATOM 1017 O ASP A 69 5.591 2.007 7.382 1.00 0.33 O ATOM 1018 CB ASP A 69 4.989 4.553 9.231 1.00 0.81 C ATOM 1019 CG ASP A 69 6.284 3.942 9.736 1.00 1.27 C ATOM 1020 OD1 ASP A 69 7.376 4.442 9.388 1.00 1.49 O ATOM 1021 OD2 ASP A 69 6.232 2.929 10.466 1.00 2.03 O ATOM 0 H ASP A 69 2.964 5.388 8.067 1.00 0.43 H new ATOM 0 HA ASP A 69 5.480 4.520 7.127 1.00 0.52 H new ATOM 0 HB2 ASP A 69 5.048 5.638 9.321 1.00 0.81 H new ATOM 0 HB3 ASP A 69 4.168 4.224 9.868 1.00 0.81 H new ATOM 1026 N THR A 70 3.404 2.122 7.777 1.00 0.32 N ATOM 1027 CA THR A 70 3.231 0.689 7.664 1.00 0.27 C ATOM 1028 C THR A 70 2.163 0.360 6.606 1.00 0.25 C ATOM 1029 O THR A 70 1.295 1.197 6.320 1.00 0.28 O ATOM 1030 CB THR A 70 2.870 0.055 9.043 1.00 0.35 C ATOM 1031 OG1 THR A 70 1.705 0.692 9.611 1.00 0.46 O ATOM 1032 CG2 THR A 70 4.034 0.183 10.013 1.00 0.41 C ATOM 0 H THR A 70 2.548 2.641 7.974 1.00 0.32 H new ATOM 0 HA THR A 70 4.177 0.255 7.342 1.00 0.27 H new ATOM 0 HB THR A 70 2.655 -1.000 8.876 1.00 0.35 H new ATOM 0 HG1 THR A 70 0.897 0.232 9.301 1.00 0.46 H new ATOM 0 HG21 THR A 70 3.762 -0.265 10.969 1.00 0.41 H new ATOM 0 HG22 THR A 70 4.905 -0.331 9.606 1.00 0.41 H new ATOM 0 HG23 THR A 70 4.270 1.237 10.161 1.00 0.41 H new ATOM 1040 N PRO A 71 2.213 -0.847 5.981 1.00 0.26 N ATOM 1041 CA PRO A 71 1.246 -1.258 4.952 1.00 0.27 C ATOM 1042 C PRO A 71 -0.181 -1.260 5.474 1.00 0.25 C ATOM 1043 O PRO A 71 -1.128 -1.002 4.725 1.00 0.27 O ATOM 1044 CB PRO A 71 1.682 -2.680 4.590 1.00 0.33 C ATOM 1045 CG PRO A 71 3.113 -2.735 4.968 1.00 0.37 C ATOM 1046 CD PRO A 71 3.236 -1.885 6.195 1.00 0.31 C ATOM 0 HA PRO A 71 1.243 -0.574 4.104 1.00 0.27 H new ATOM 0 HB2 PRO A 71 1.099 -3.424 5.132 1.00 0.33 H new ATOM 0 HB3 PRO A 71 1.544 -2.879 3.527 1.00 0.33 H new ATOM 0 HG2 PRO A 71 3.427 -3.760 5.167 1.00 0.37 H new ATOM 0 HG3 PRO A 71 3.746 -2.358 4.165 1.00 0.37 H new ATOM 0 HD2 PRO A 71 3.047 -2.457 7.103 1.00 0.31 H new ATOM 0 HD3 PRO A 71 4.233 -1.456 6.291 1.00 0.31 H new ATOM 1054 N ARG A 72 -0.331 -1.509 6.769 1.00 0.24 N ATOM 1055 CA ARG A 72 -1.639 -1.519 7.385 1.00 0.28 C ATOM 1056 C ARG A 72 -2.253 -0.122 7.380 1.00 0.27 C ATOM 1057 O ARG A 72 -3.446 0.014 7.253 1.00 0.34 O ATOM 1058 CB ARG A 72 -1.595 -2.139 8.789 1.00 0.39 C ATOM 1059 CG ARG A 72 -2.917 -2.075 9.550 1.00 0.80 C ATOM 1060 CD ARG A 72 -2.862 -2.894 10.820 1.00 1.03 C ATOM 1061 NE ARG A 72 -2.837 -4.333 10.530 1.00 1.35 N ATOM 1062 CZ ARG A 72 -2.139 -5.250 11.193 1.00 2.07 C ATOM 1063 NH1 ARG A 72 -1.225 -4.883 12.076 1.00 2.71 N ATOM 1064 NH2 ARG A 72 -2.317 -6.540 10.913 1.00 2.59 N ATOM 0 H ARG A 72 0.440 -1.706 7.407 1.00 0.24 H new ATOM 0 HA ARG A 72 -2.292 -2.157 6.789 1.00 0.28 H new ATOM 0 HB2 ARG A 72 -1.290 -3.182 8.703 1.00 0.39 H new ATOM 0 HB3 ARG A 72 -0.829 -1.630 9.374 1.00 0.39 H new ATOM 0 HG2 ARG A 72 -3.149 -1.038 9.794 1.00 0.80 H new ATOM 0 HG3 ARG A 72 -3.723 -2.441 8.914 1.00 0.80 H new ATOM 0 HD2 ARG A 72 -1.975 -2.621 11.392 1.00 1.03 H new ATOM 0 HD3 ARG A 72 -3.726 -2.662 11.442 1.00 1.03 H new ATOM 0 HE ARG A 72 -3.407 -4.659 9.749 1.00 1.35 H new ATOM 0 HH11 ARG A 72 -1.053 -3.893 12.251 1.00 2.71 H new ATOM 0 HH12 ARG A 72 -0.692 -5.590 12.582 1.00 2.71 H new ATOM 0 HH21 ARG A 72 -2.985 -6.818 10.194 1.00 2.59 H new ATOM 0 HH22 ARG A 72 -1.785 -7.249 11.417 1.00 2.59 H new ATOM 1078 N GLU A 73 -1.416 0.908 7.447 1.00 0.24 N ATOM 1079 CA GLU A 73 -1.885 2.295 7.384 1.00 0.28 C ATOM 1080 C GLU A 73 -2.525 2.556 6.028 1.00 0.25 C ATOM 1081 O GLU A 73 -3.644 3.055 5.938 1.00 0.26 O ATOM 1082 CB GLU A 73 -0.716 3.255 7.571 1.00 0.34 C ATOM 1083 CG GLU A 73 -0.045 3.175 8.914 1.00 0.46 C ATOM 1084 CD GLU A 73 -0.903 3.701 10.024 1.00 1.12 C ATOM 1085 OE1 GLU A 73 -0.907 4.916 10.270 1.00 1.36 O ATOM 1086 OE2 GLU A 73 -1.614 2.902 10.653 1.00 1.97 O ATOM 0 H GLU A 73 -0.405 0.812 7.545 1.00 0.24 H new ATOM 0 HA GLU A 73 -2.615 2.454 8.178 1.00 0.28 H new ATOM 0 HB2 GLU A 73 0.026 3.057 6.797 1.00 0.34 H new ATOM 0 HB3 GLU A 73 -1.072 4.274 7.418 1.00 0.34 H new ATOM 0 HG2 GLU A 73 0.216 2.138 9.123 1.00 0.46 H new ATOM 0 HG3 GLU A 73 0.887 3.739 8.883 1.00 0.46 H new ATOM 1093 N LEU A 74 -1.809 2.165 4.976 1.00 0.24 N ATOM 1094 CA LEU A 74 -2.260 2.354 3.598 1.00 0.25 C ATOM 1095 C LEU A 74 -3.549 1.543 3.388 1.00 0.25 C ATOM 1096 O LEU A 74 -4.534 2.035 2.821 1.00 0.26 O ATOM 1097 CB LEU A 74 -1.152 1.873 2.627 1.00 0.28 C ATOM 1098 CG LEU A 74 -1.033 2.578 1.251 1.00 0.35 C ATOM 1099 CD1 LEU A 74 0.132 2.000 0.466 1.00 0.93 C ATOM 1100 CD2 LEU A 74 -2.314 2.484 0.432 1.00 0.88 C ATOM 0 H LEU A 74 -0.900 1.708 5.054 1.00 0.24 H new ATOM 0 HA LEU A 74 -2.461 3.407 3.403 1.00 0.25 H new ATOM 0 HB2 LEU A 74 -0.194 1.973 3.137 1.00 0.28 H new ATOM 0 HB3 LEU A 74 -1.306 0.809 2.445 1.00 0.28 H new ATOM 0 HG LEU A 74 -0.855 3.635 1.448 1.00 0.35 H new ATOM 0 HD11 LEU A 74 0.206 2.503 -0.498 1.00 0.93 H new ATOM 0 HD12 LEU A 74 1.056 2.148 1.024 1.00 0.93 H new ATOM 0 HD13 LEU A 74 -0.029 0.934 0.308 1.00 0.93 H new ATOM 0 HD21 LEU A 74 -2.175 2.994 -0.521 1.00 0.88 H new ATOM 0 HD22 LEU A 74 -2.554 1.436 0.251 1.00 0.88 H new ATOM 0 HD23 LEU A 74 -3.131 2.954 0.979 1.00 0.88 H new ATOM 1112 N LEU A 75 -3.547 0.323 3.896 1.00 0.26 N ATOM 1113 CA LEU A 75 -4.699 -0.550 3.795 1.00 0.29 C ATOM 1114 C LEU A 75 -5.884 -0.003 4.581 1.00 0.29 C ATOM 1115 O LEU A 75 -7.004 -0.071 4.115 1.00 0.33 O ATOM 1116 CB LEU A 75 -4.357 -1.979 4.245 1.00 0.34 C ATOM 1117 CG LEU A 75 -5.522 -2.984 4.255 1.00 0.40 C ATOM 1118 CD1 LEU A 75 -6.178 -3.087 2.881 1.00 0.50 C ATOM 1119 CD2 LEU A 75 -5.044 -4.349 4.725 1.00 0.45 C ATOM 0 H LEU A 75 -2.752 -0.086 4.386 1.00 0.26 H new ATOM 0 HA LEU A 75 -4.986 -0.588 2.744 1.00 0.29 H new ATOM 0 HB2 LEU A 75 -3.576 -2.366 3.591 1.00 0.34 H new ATOM 0 HB3 LEU A 75 -3.937 -1.931 5.250 1.00 0.34 H new ATOM 0 HG LEU A 75 -6.273 -2.619 4.955 1.00 0.40 H new ATOM 0 HD11 LEU A 75 -6.997 -3.805 2.922 1.00 0.50 H new ATOM 0 HD12 LEU A 75 -6.565 -2.111 2.589 1.00 0.50 H new ATOM 0 HD13 LEU A 75 -5.441 -3.419 2.150 1.00 0.50 H new ATOM 0 HD21 LEU A 75 -5.881 -5.047 4.726 1.00 0.45 H new ATOM 0 HD22 LEU A 75 -4.268 -4.714 4.053 1.00 0.45 H new ATOM 0 HD23 LEU A 75 -4.640 -4.266 5.734 1.00 0.45 H new ATOM 1131 N ASP A 76 -5.621 0.574 5.741 1.00 0.28 N ATOM 1132 CA ASP A 76 -6.674 1.122 6.601 1.00 0.32 C ATOM 1133 C ASP A 76 -7.333 2.293 5.925 1.00 0.29 C ATOM 1134 O ASP A 76 -8.562 2.446 5.962 1.00 0.33 O ATOM 1135 CB ASP A 76 -6.117 1.548 7.959 1.00 0.37 C ATOM 1136 CG ASP A 76 -7.183 2.090 8.877 1.00 0.47 C ATOM 1137 OD1 ASP A 76 -7.954 1.288 9.443 1.00 0.60 O ATOM 1138 OD2 ASP A 76 -7.251 3.322 9.080 1.00 0.54 O ATOM 0 H ASP A 76 -4.679 0.679 6.118 1.00 0.28 H new ATOM 0 HA ASP A 76 -7.413 0.339 6.770 1.00 0.32 H new ATOM 0 HB2 ASP A 76 -5.633 0.694 8.434 1.00 0.37 H new ATOM 0 HB3 ASP A 76 -5.349 2.307 7.811 1.00 0.37 H new ATOM 1143 N LEU A 77 -6.518 3.098 5.264 1.00 0.24 N ATOM 1144 CA LEU A 77 -7.004 4.210 4.486 1.00 0.24 C ATOM 1145 C LEU A 77 -7.958 3.709 3.408 1.00 0.24 C ATOM 1146 O LEU A 77 -9.070 4.236 3.249 1.00 0.28 O ATOM 1147 CB LEU A 77 -5.853 4.980 3.845 1.00 0.27 C ATOM 1148 CG LEU A 77 -4.884 5.705 4.782 1.00 0.33 C ATOM 1149 CD1 LEU A 77 -3.847 6.438 3.964 1.00 0.43 C ATOM 1150 CD2 LEU A 77 -5.627 6.677 5.691 1.00 0.44 C ATOM 0 H LEU A 77 -5.503 2.994 5.256 1.00 0.24 H new ATOM 0 HA LEU A 77 -7.534 4.888 5.155 1.00 0.24 H new ATOM 0 HB2 LEU A 77 -5.276 4.281 3.239 1.00 0.27 H new ATOM 0 HB3 LEU A 77 -6.278 5.717 3.164 1.00 0.27 H new ATOM 0 HG LEU A 77 -4.391 4.967 5.415 1.00 0.33 H new ATOM 0 HD11 LEU A 77 -3.156 6.955 4.631 1.00 0.43 H new ATOM 0 HD12 LEU A 77 -3.295 5.724 3.352 1.00 0.43 H new ATOM 0 HD13 LEU A 77 -4.340 7.165 3.318 1.00 0.43 H new ATOM 0 HD21 LEU A 77 -4.915 7.179 6.346 1.00 0.44 H new ATOM 0 HD22 LEU A 77 -6.146 7.419 5.084 1.00 0.44 H new ATOM 0 HD23 LEU A 77 -6.352 6.130 6.294 1.00 0.44 H new ATOM 1162 N ILE A 78 -7.554 2.661 2.712 1.00 0.23 N ATOM 1163 CA ILE A 78 -8.376 2.083 1.674 1.00 0.25 C ATOM 1164 C ILE A 78 -9.571 1.306 2.264 1.00 0.29 C ATOM 1165 O ILE A 78 -10.617 1.225 1.653 1.00 0.32 O ATOM 1166 CB ILE A 78 -7.558 1.218 0.668 1.00 0.27 C ATOM 1167 CG1 ILE A 78 -6.504 2.090 -0.037 1.00 0.28 C ATOM 1168 CG2 ILE A 78 -8.461 0.541 -0.359 1.00 0.41 C ATOM 1169 CD1 ILE A 78 -5.806 1.417 -1.203 1.00 0.32 C ATOM 0 H ILE A 78 -6.658 2.194 2.851 1.00 0.23 H new ATOM 0 HA ILE A 78 -8.780 2.916 1.098 1.00 0.25 H new ATOM 0 HB ILE A 78 -7.057 0.431 1.232 1.00 0.27 H new ATOM 0 HG12 ILE A 78 -6.985 3.000 -0.395 1.00 0.28 H new ATOM 0 HG13 ILE A 78 -5.754 2.392 0.694 1.00 0.28 H new ATOM 0 HG21 ILE A 78 -7.854 -0.053 -1.042 1.00 0.41 H new ATOM 0 HG22 ILE A 78 -9.171 -0.108 0.153 1.00 0.41 H new ATOM 0 HG23 ILE A 78 -9.004 1.300 -0.922 1.00 0.41 H new ATOM 0 HD11 ILE A 78 -5.081 2.104 -1.639 1.00 0.32 H new ATOM 0 HD12 ILE A 78 -5.292 0.522 -0.852 1.00 0.32 H new ATOM 0 HD13 ILE A 78 -6.543 1.140 -1.957 1.00 0.32 H new ATOM 1181 N ASN A 79 -9.417 0.784 3.465 1.00 0.33 N ATOM 1182 CA ASN A 79 -10.522 0.102 4.177 1.00 0.41 C ATOM 1183 C ASN A 79 -11.710 1.024 4.337 1.00 0.41 C ATOM 1184 O ASN A 79 -12.850 0.655 4.035 1.00 0.53 O ATOM 1185 CB ASN A 79 -10.089 -0.432 5.557 1.00 0.53 C ATOM 1186 CG ASN A 79 -9.613 -1.881 5.560 1.00 0.71 C ATOM 1187 OD1 ASN A 79 -9.769 -2.586 6.555 1.00 1.20 O ATOM 1188 ND2 ASN A 79 -9.014 -2.328 4.490 1.00 0.71 N ATOM 0 H ASN A 79 -8.540 0.811 3.985 1.00 0.33 H new ATOM 0 HA ASN A 79 -10.807 -0.752 3.563 1.00 0.41 H new ATOM 0 HB2 ASN A 79 -9.288 0.200 5.941 1.00 0.53 H new ATOM 0 HB3 ASN A 79 -10.928 -0.338 6.247 1.00 0.53 H new ATOM 0 HD21 ASN A 79 -8.661 -3.285 4.465 1.00 0.71 H new ATOM 0 HD22 ASN A 79 -8.899 -1.721 3.679 1.00 0.71 H new ATOM 1195 N GLY A 80 -11.436 2.231 4.783 1.00 0.39 N ATOM 1196 CA GLY A 80 -12.481 3.219 4.922 1.00 0.45 C ATOM 1197 C GLY A 80 -12.975 3.715 3.572 1.00 0.43 C ATOM 1198 O GLY A 80 -14.162 4.013 3.402 1.00 0.55 O ATOM 0 H GLY A 80 -10.505 2.549 5.053 1.00 0.39 H new ATOM 0 HA2 GLY A 80 -13.314 2.790 5.478 1.00 0.45 H new ATOM 0 HA3 GLY A 80 -12.109 4.062 5.504 1.00 0.45 H new ATOM 1202 N ALA A 81 -12.072 3.734 2.600 1.00 0.34 N ATOM 1203 CA ALA A 81 -12.355 4.251 1.268 1.00 0.36 C ATOM 1204 C ALA A 81 -13.235 3.306 0.479 1.00 0.34 C ATOM 1205 O ALA A 81 -14.172 3.724 -0.138 1.00 0.42 O ATOM 1206 CB ALA A 81 -11.063 4.507 0.512 1.00 0.38 C ATOM 0 H ALA A 81 -11.119 3.390 2.714 1.00 0.34 H new ATOM 0 HA ALA A 81 -12.893 5.191 1.389 1.00 0.36 H new ATOM 0 HB1 ALA A 81 -11.293 4.893 -0.481 1.00 0.38 H new ATOM 0 HB2 ALA A 81 -10.462 5.237 1.055 1.00 0.38 H new ATOM 0 HB3 ALA A 81 -10.505 3.575 0.419 1.00 0.38 H new ATOM 1212 N LEU A 82 -12.919 2.025 0.521 1.00 0.29 N ATOM 1213 CA LEU A 82 -13.676 1.013 -0.206 1.00 0.31 C ATOM 1214 C LEU A 82 -15.069 0.836 0.351 1.00 0.40 C ATOM 1215 O LEU A 82 -15.995 0.503 -0.385 1.00 0.53 O ATOM 1216 CB LEU A 82 -12.938 -0.325 -0.228 1.00 0.33 C ATOM 1217 CG LEU A 82 -11.750 -0.444 -1.187 1.00 0.36 C ATOM 1218 CD1 LEU A 82 -11.079 -1.786 -1.007 1.00 0.47 C ATOM 1219 CD2 LEU A 82 -12.220 -0.294 -2.629 1.00 0.41 C ATOM 0 H LEU A 82 -12.134 1.654 1.057 1.00 0.29 H new ATOM 0 HA LEU A 82 -13.772 1.372 -1.231 1.00 0.31 H new ATOM 0 HB2 LEU A 82 -12.582 -0.533 0.781 1.00 0.33 H new ATOM 0 HB3 LEU A 82 -13.657 -1.105 -0.479 1.00 0.33 H new ATOM 0 HG LEU A 82 -11.037 0.349 -0.963 1.00 0.36 H new ATOM 0 HD11 LEU A 82 -10.235 -1.865 -1.692 1.00 0.47 H new ATOM 0 HD12 LEU A 82 -10.724 -1.881 0.019 1.00 0.47 H new ATOM 0 HD13 LEU A 82 -11.794 -2.581 -1.219 1.00 0.47 H new ATOM 0 HD21 LEU A 82 -11.366 -0.380 -3.301 1.00 0.41 H new ATOM 0 HD22 LEU A 82 -12.943 -1.076 -2.859 1.00 0.41 H new ATOM 0 HD23 LEU A 82 -12.687 0.682 -2.760 1.00 0.41 H new ATOM 1231 N ALA A 83 -15.221 1.052 1.642 1.00 0.44 N ATOM 1232 CA ALA A 83 -16.515 0.943 2.271 1.00 0.56 C ATOM 1233 C ALA A 83 -17.402 2.103 1.832 1.00 0.67 C ATOM 1234 O ALA A 83 -18.470 1.899 1.267 1.00 0.80 O ATOM 1235 CB ALA A 83 -16.373 0.912 3.786 1.00 0.67 C ATOM 0 H ALA A 83 -14.461 1.304 2.274 1.00 0.44 H new ATOM 0 HA ALA A 83 -16.983 0.009 1.960 1.00 0.56 H new ATOM 0 HB1 ALA A 83 -17.359 0.830 4.242 1.00 0.67 H new ATOM 0 HB2 ALA A 83 -15.766 0.055 4.077 1.00 0.67 H new ATOM 0 HB3 ALA A 83 -15.892 1.829 4.125 1.00 0.67 H new ATOM 1241 N GLU A 84 -16.909 3.309 2.011 1.00 0.78 N ATOM 1242 CA GLU A 84 -17.661 4.513 1.687 1.00 1.04 C ATOM 1243 C GLU A 84 -17.294 5.023 0.296 1.00 1.08 C ATOM 1244 O GLU A 84 -17.358 6.233 0.029 1.00 1.41 O ATOM 1245 CB GLU A 84 -17.380 5.594 2.734 1.00 1.29 C ATOM 1246 CG GLU A 84 -17.830 5.222 4.135 1.00 1.69 C ATOM 1247 CD GLU A 84 -19.305 4.928 4.196 1.00 2.22 C ATOM 1248 OE1 GLU A 84 -20.112 5.868 4.282 1.00 2.44 O ATOM 1249 OE2 GLU A 84 -19.692 3.733 4.177 1.00 3.00 O ATOM 0 H GLU A 84 -15.977 3.488 2.385 1.00 0.78 H new ATOM 0 HA GLU A 84 -18.724 4.272 1.693 1.00 1.04 H new ATOM 0 HB2 GLU A 84 -16.310 5.802 2.749 1.00 1.29 H new ATOM 0 HB3 GLU A 84 -17.880 6.515 2.435 1.00 1.29 H new ATOM 0 HG2 GLU A 84 -17.272 4.349 4.475 1.00 1.69 H new ATOM 0 HG3 GLU A 84 -17.595 6.037 4.819 1.00 1.69 H new