USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 468 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 22 THR OG1 : rot 180:sc=-0.00118 USER MOD Set 1.2: A 25 MET CE :methyl -146:sc= -0.0945 (180deg=-0.546) USER MOD Single : A 8 SER OG : rot 30:sc= 0.0176 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 174:sc= 1.25 (180deg=1.13) USER MOD Single : A 19 THR OG1 : rot 122:sc= 1.24 USER MOD Single : A 23 MET CE :methyl 175:sc= -0.0779 (180deg=-0.121) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 176:sc= 0.986 (180deg=0.967) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= -0.3 X(o=-0.3,f=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 154:sc= 1.05 (180deg=0.141) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0.438 USER MOD Single : A 58 THR OG1 : rot 150:sc= -0.194 USER MOD Single : A 60 MET CE :methyl 153:sc= -0.043 (180deg=-1.07) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -13.735 -4.265 -0.372 1.00 0.00 N ATOM 60 CA GLY A 7 -13.208 -3.020 -0.893 1.00 0.00 C ATOM 61 C GLY A 7 -11.741 -3.133 -1.290 1.00 0.00 C ATOM 62 O GLY A 7 -11.193 -4.231 -1.331 1.00 0.00 O ATOM 0 HA2 GLY A 7 -13.794 -2.715 -1.760 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.319 -2.238 -0.142 1.00 0.00 H new ATOM 66 N SER A 8 -11.102 -1.993 -1.552 1.00 0.00 N ATOM 67 CA SER A 8 -9.707 -1.876 -1.970 1.00 0.00 C ATOM 68 C SER A 8 -9.013 -0.739 -1.232 1.00 0.00 C ATOM 69 O SER A 8 -9.646 0.297 -1.012 1.00 0.00 O ATOM 70 CB SER A 8 -9.713 -1.553 -3.464 1.00 0.00 C ATOM 71 OG SER A 8 -10.531 -0.415 -3.738 1.00 0.00 O ATOM 0 H SER A 8 -11.564 -1.087 -1.475 1.00 0.00 H new ATOM 0 HA SER A 8 -9.176 -2.803 -1.752 1.00 0.00 H new ATOM 0 HB2 SER A 8 -8.695 -1.363 -3.803 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.080 -2.413 -4.024 1.00 0.00 H new ATOM 0 HG SER A 8 -10.523 0.187 -2.965 1.00 0.00 H new ATOM 77 N VAL A 9 -7.735 -0.878 -0.880 1.00 0.00 N ATOM 78 CA VAL A 9 -7.009 0.180 -0.180 1.00 0.00 C ATOM 79 C VAL A 9 -6.774 1.384 -1.102 1.00 0.00 C ATOM 80 O VAL A 9 -6.168 1.249 -2.166 1.00 0.00 O ATOM 81 CB VAL A 9 -5.658 -0.328 0.371 1.00 0.00 C ATOM 82 CG1 VAL A 9 -4.997 0.772 1.218 1.00 0.00 C ATOM 83 CG2 VAL A 9 -5.804 -1.601 1.218 1.00 0.00 C ATOM 0 H VAL A 9 -7.181 -1.714 -1.069 1.00 0.00 H new ATOM 0 HA VAL A 9 -7.627 0.492 0.662 1.00 0.00 H new ATOM 0 HB VAL A 9 -5.036 -0.576 -0.489 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.044 0.410 1.605 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -4.826 1.654 0.600 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.651 1.033 2.050 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.824 -1.912 1.579 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -6.456 -1.400 2.068 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -6.236 -2.395 0.609 1.00 0.00 H new ATOM 93 N VAL A 10 -7.235 2.558 -0.692 1.00 0.00 N ATOM 94 CA VAL A 10 -7.071 3.810 -1.402 1.00 0.00 C ATOM 95 C VAL A 10 -6.426 4.818 -0.445 1.00 0.00 C ATOM 96 O VAL A 10 -6.508 4.707 0.784 1.00 0.00 O ATOM 97 CB VAL A 10 -8.389 4.328 -2.027 1.00 0.00 C ATOM 98 CG1 VAL A 10 -8.936 3.355 -3.084 1.00 0.00 C ATOM 99 CG2 VAL A 10 -9.493 4.610 -0.998 1.00 0.00 C ATOM 0 H VAL A 10 -7.754 2.663 0.180 1.00 0.00 H new ATOM 0 HA VAL A 10 -6.415 3.655 -2.259 1.00 0.00 H new ATOM 0 HB VAL A 10 -8.119 5.275 -2.494 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -9.862 3.753 -3.500 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -8.202 3.234 -3.881 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.132 2.388 -2.621 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -10.385 4.969 -1.511 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -9.730 3.693 -0.458 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -9.149 5.368 -0.294 1.00 0.00 H new ATOM 109 N ALA A 11 -5.740 5.796 -1.022 1.00 0.00 N ATOM 110 CA ALA A 11 -5.072 6.863 -0.302 1.00 0.00 C ATOM 111 C ALA A 11 -6.147 7.753 0.332 1.00 0.00 C ATOM 112 O ALA A 11 -7.005 8.311 -0.359 1.00 0.00 O ATOM 113 CB ALA A 11 -4.198 7.642 -1.281 1.00 0.00 C ATOM 0 H ALA A 11 -5.632 5.867 -2.034 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.429 6.475 0.488 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.689 8.448 -0.753 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.458 6.973 -1.720 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.821 8.062 -2.070 1.00 0.00 H new ATOM 119 N LYS A 12 -6.151 7.856 1.660 1.00 0.00 N ATOM 120 CA LYS A 12 -7.126 8.680 2.378 1.00 0.00 C ATOM 121 C LYS A 12 -6.856 10.167 2.148 1.00 0.00 C ATOM 122 O LYS A 12 -7.769 10.991 2.219 1.00 0.00 O ATOM 123 CB LYS A 12 -7.036 8.349 3.870 1.00 0.00 C ATOM 124 CG LYS A 12 -8.247 8.858 4.647 1.00 0.00 C ATOM 125 CD LYS A 12 -8.123 8.493 6.127 1.00 0.00 C ATOM 126 CE LYS A 12 -9.495 8.690 6.754 1.00 0.00 C ATOM 127 NZ LYS A 12 -9.490 8.526 8.218 1.00 0.00 N ATOM 0 H LYS A 12 -5.485 7.376 2.266 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.128 8.464 2.007 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.953 7.270 3.997 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.129 8.790 4.284 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.328 9.939 4.538 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.159 8.427 4.235 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.792 7.461 6.243 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.381 9.123 6.618 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.861 9.687 6.507 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -10.194 7.977 6.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.451 8.672 8.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.169 7.567 8.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.846 9.224 8.643 1.00 0.00 H new ATOM 141 N VAL A 13 -5.589 10.498 1.935 1.00 0.00 N ATOM 142 CA VAL A 13 -5.044 11.819 1.697 1.00 0.00 C ATOM 143 C VAL A 13 -3.859 11.647 0.755 1.00 0.00 C ATOM 144 O VAL A 13 -3.338 10.536 0.651 1.00 0.00 O ATOM 145 CB VAL A 13 -4.563 12.431 3.028 1.00 0.00 C ATOM 146 CG1 VAL A 13 -5.719 12.707 4.001 1.00 0.00 C ATOM 147 CG2 VAL A 13 -3.539 11.558 3.780 1.00 0.00 C ATOM 0 H VAL A 13 -4.859 9.786 1.924 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.796 12.480 1.266 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.087 13.362 2.721 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.325 13.137 4.922 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.420 13.406 3.545 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.234 11.774 4.228 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.248 12.054 4.706 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.986 10.591 4.012 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.658 11.410 3.155 1.00 0.00 H new ATOM 157 N LYS A 14 -3.410 12.716 0.091 1.00 0.00 N ATOM 158 CA LYS A 14 -2.249 12.650 -0.788 1.00 0.00 C ATOM 159 C LYS A 14 -1.038 12.277 0.074 1.00 0.00 C ATOM 160 O LYS A 14 -0.938 12.752 1.215 1.00 0.00 O ATOM 161 CB LYS A 14 -2.083 14.008 -1.482 1.00 0.00 C ATOM 162 CG LYS A 14 -0.849 14.055 -2.386 1.00 0.00 C ATOM 163 CD LYS A 14 -0.768 15.371 -3.154 1.00 0.00 C ATOM 164 CE LYS A 14 0.311 15.249 -4.229 1.00 0.00 C ATOM 165 NZ LYS A 14 0.239 16.355 -5.194 1.00 0.00 N ATOM 0 H LYS A 14 -3.838 13.640 0.149 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.361 11.898 -1.569 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.973 14.221 -2.075 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.007 14.791 -0.728 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.050 13.929 -1.783 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.880 13.223 -3.090 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.731 15.601 -3.610 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.533 16.190 -2.475 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.294 15.239 -3.759 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.198 14.300 -4.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.045 16.298 -5.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.649 16.289 -5.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.270 17.262 -4.686 1.00 0.00 H new ATOM 179 N ILE A 15 -0.123 11.473 -0.465 1.00 0.00 N ATOM 180 CA ILE A 15 1.075 11.002 0.212 1.00 0.00 C ATOM 181 C ILE A 15 2.303 11.309 -0.661 1.00 0.00 C ATOM 182 O ILE A 15 2.459 10.677 -1.710 1.00 0.00 O ATOM 183 CB ILE A 15 0.944 9.485 0.496 1.00 0.00 C ATOM 184 CG1 ILE A 15 -0.407 9.118 1.154 1.00 0.00 C ATOM 185 CG2 ILE A 15 2.131 9.017 1.348 1.00 0.00 C ATOM 186 CD1 ILE A 15 -0.570 7.647 1.544 1.00 0.00 C ATOM 0 H ILE A 15 -0.202 11.122 -1.419 1.00 0.00 H new ATOM 0 HA ILE A 15 1.198 11.514 1.166 1.00 0.00 H new ATOM 0 HB ILE A 15 0.962 8.961 -0.460 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.534 9.729 2.047 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.210 9.385 0.468 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.037 7.949 1.547 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.061 9.206 0.812 1.00 0.00 H new ATOM 0 HG23 ILE A 15 2.139 9.563 2.292 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.550 7.497 1.996 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.481 7.023 0.655 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.205 7.372 2.259 1.00 0.00 H new ATOM 198 N PRO A 16 3.193 12.241 -0.269 1.00 0.00 N ATOM 199 CA PRO A 16 4.380 12.543 -1.056 1.00 0.00 C ATOM 200 C PRO A 16 5.315 11.334 -1.063 1.00 0.00 C ATOM 201 O PRO A 16 5.395 10.584 -0.080 1.00 0.00 O ATOM 202 CB PRO A 16 5.032 13.768 -0.407 1.00 0.00 C ATOM 203 CG PRO A 16 4.500 13.767 1.023 1.00 0.00 C ATOM 204 CD PRO A 16 3.143 13.065 0.927 1.00 0.00 C ATOM 0 HA PRO A 16 4.139 12.759 -2.097 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.119 13.697 -0.427 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.763 14.686 -0.930 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.174 13.238 1.697 1.00 0.00 H new ATOM 0 HG3 PRO A 16 4.396 14.781 1.408 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.957 12.456 1.811 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.333 13.792 0.865 1.00 0.00 H new ATOM 212 N GLU A 17 6.064 11.176 -2.150 1.00 0.00 N ATOM 213 CA GLU A 17 7.018 10.096 -2.337 1.00 0.00 C ATOM 214 C GLU A 17 8.004 10.028 -1.165 1.00 0.00 C ATOM 215 O GLU A 17 8.350 11.036 -0.539 1.00 0.00 O ATOM 216 CB GLU A 17 7.722 10.292 -3.692 1.00 0.00 C ATOM 217 CG GLU A 17 8.928 9.384 -3.969 1.00 0.00 C ATOM 218 CD GLU A 17 10.254 9.872 -3.372 1.00 0.00 C ATOM 219 OE1 GLU A 17 10.471 11.095 -3.192 1.00 0.00 O ATOM 220 OE2 GLU A 17 11.140 9.024 -3.139 1.00 0.00 O ATOM 0 H GLU A 17 6.021 11.814 -2.944 1.00 0.00 H new ATOM 0 HA GLU A 17 6.502 9.136 -2.352 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.989 10.138 -4.484 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.052 11.329 -3.760 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.714 8.390 -3.577 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.048 9.282 -5.048 1.00 0.00 H new ATOM 227 N GLY A 18 8.458 8.811 -0.864 1.00 0.00 N ATOM 228 CA GLY A 18 9.413 8.525 0.190 1.00 0.00 C ATOM 229 C GLY A 18 8.824 8.438 1.595 1.00 0.00 C ATOM 230 O GLY A 18 9.552 8.153 2.545 1.00 0.00 O ATOM 0 H GLY A 18 8.158 7.976 -1.367 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.909 7.582 -0.038 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.181 9.299 0.183 1.00 0.00 H new ATOM 234 N THR A 19 7.520 8.636 1.742 1.00 0.00 N ATOM 235 CA THR A 19 6.847 8.598 3.035 1.00 0.00 C ATOM 236 C THR A 19 6.506 7.159 3.427 1.00 0.00 C ATOM 237 O THR A 19 6.146 6.352 2.563 1.00 0.00 O ATOM 238 CB THR A 19 5.563 9.435 2.912 1.00 0.00 C ATOM 239 OG1 THR A 19 5.867 10.750 2.498 1.00 0.00 O ATOM 240 CG2 THR A 19 4.777 9.539 4.217 1.00 0.00 C ATOM 0 H THR A 19 6.894 8.829 0.960 1.00 0.00 H new ATOM 0 HA THR A 19 7.498 9.002 3.810 1.00 0.00 H new ATOM 0 HB THR A 19 4.949 8.914 2.177 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.392 10.948 1.664 1.00 0.00 H new ATOM 0 HG21 THR A 19 3.884 10.143 4.057 1.00 0.00 H new ATOM 0 HG22 THR A 19 4.486 8.542 4.547 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.399 10.006 4.980 1.00 0.00 H new ATOM 248 N ILE A 20 6.578 6.824 4.719 1.00 0.00 N ATOM 249 CA ILE A 20 6.237 5.499 5.227 1.00 0.00 C ATOM 250 C ILE A 20 4.721 5.509 5.461 1.00 0.00 C ATOM 251 O ILE A 20 4.172 6.489 5.971 1.00 0.00 O ATOM 252 CB ILE A 20 7.005 5.166 6.519 1.00 0.00 C ATOM 253 CG1 ILE A 20 8.521 5.434 6.414 1.00 0.00 C ATOM 254 CG2 ILE A 20 6.744 3.699 6.911 1.00 0.00 C ATOM 255 CD1 ILE A 20 9.234 4.629 5.323 1.00 0.00 C ATOM 0 H ILE A 20 6.878 7.474 5.446 1.00 0.00 H new ATOM 0 HA ILE A 20 6.520 4.725 4.514 1.00 0.00 H new ATOM 0 HB ILE A 20 6.632 5.834 7.295 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.677 6.496 6.225 1.00 0.00 H new ATOM 0 HG13 ILE A 20 8.984 5.210 7.375 1.00 0.00 H new ATOM 0 HG21 ILE A 20 7.288 3.464 7.826 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.677 3.551 7.076 1.00 0.00 H new ATOM 0 HG23 ILE A 20 7.082 3.042 6.109 1.00 0.00 H new ATOM 0 HD11 ILE A 20 10.295 4.880 5.320 1.00 0.00 H new ATOM 0 HD12 ILE A 20 9.114 3.564 5.519 1.00 0.00 H new ATOM 0 HD13 ILE A 20 8.802 4.870 4.352 1.00 0.00 H new ATOM 267 N LEU A 21 4.027 4.451 5.051 1.00 0.00 N ATOM 268 CA LEU A 21 2.581 4.322 5.186 1.00 0.00 C ATOM 269 C LEU A 21 2.160 4.083 6.634 1.00 0.00 C ATOM 270 O LEU A 21 2.898 3.486 7.428 1.00 0.00 O ATOM 271 CB LEU A 21 2.079 3.177 4.288 1.00 0.00 C ATOM 272 CG LEU A 21 1.978 3.525 2.788 1.00 0.00 C ATOM 273 CD1 LEU A 21 1.676 2.267 1.970 1.00 0.00 C ATOM 274 CD2 LEU A 21 0.862 4.539 2.517 1.00 0.00 C ATOM 0 H LEU A 21 4.464 3.643 4.607 1.00 0.00 H new ATOM 0 HA LEU A 21 2.129 5.262 4.870 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.747 2.324 4.404 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.097 2.862 4.640 1.00 0.00 H new ATOM 0 HG LEU A 21 2.937 3.955 2.497 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.607 2.528 0.914 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.475 1.539 2.113 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.730 1.837 2.300 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.822 4.759 1.450 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.093 4.123 2.838 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.062 5.457 3.070 1.00 0.00 H new ATOM 286 N THR A 22 0.943 4.515 6.961 1.00 0.00 N ATOM 287 CA THR A 22 0.281 4.395 8.255 1.00 0.00 C ATOM 288 C THR A 22 -1.207 4.159 7.964 1.00 0.00 C ATOM 289 O THR A 22 -1.653 4.447 6.846 1.00 0.00 O ATOM 290 CB THR A 22 0.505 5.660 9.106 1.00 0.00 C ATOM 291 OG1 THR A 22 0.091 6.834 8.438 1.00 0.00 O ATOM 292 CG2 THR A 22 1.973 5.831 9.495 1.00 0.00 C ATOM 0 H THR A 22 0.354 4.992 6.279 1.00 0.00 H new ATOM 0 HA THR A 22 0.690 3.567 8.834 1.00 0.00 H new ATOM 0 HB THR A 22 -0.101 5.518 10.001 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.249 7.611 9.014 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.088 6.734 10.094 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.299 4.967 10.075 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.581 5.913 8.594 1.00 0.00 H new ATOM 300 N MET A 23 -1.981 3.601 8.906 1.00 0.00 N ATOM 301 CA MET A 23 -3.408 3.395 8.661 1.00 0.00 C ATOM 302 C MET A 23 -4.079 4.760 8.533 1.00 0.00 C ATOM 303 O MET A 23 -5.039 4.900 7.787 1.00 0.00 O ATOM 304 CB MET A 23 -4.116 2.622 9.790 1.00 0.00 C ATOM 305 CG MET A 23 -4.024 1.098 9.684 1.00 0.00 C ATOM 306 SD MET A 23 -2.556 0.362 10.440 1.00 0.00 S ATOM 307 CE MET A 23 -2.638 -1.289 9.697 1.00 0.00 C ATOM 0 H MET A 23 -1.651 3.293 9.820 1.00 0.00 H new ATOM 0 HA MET A 23 -3.493 2.801 7.751 1.00 0.00 H new ATOM 0 HB2 MET A 23 -3.691 2.932 10.745 1.00 0.00 H new ATOM 0 HB3 MET A 23 -5.168 2.908 9.802 1.00 0.00 H new ATOM 0 HG2 MET A 23 -4.909 0.663 10.148 1.00 0.00 H new ATOM 0 HG3 MET A 23 -4.048 0.821 8.630 1.00 0.00 H new ATOM 0 HE1 MET A 23 -1.755 -1.861 9.982 1.00 0.00 H new ATOM 0 HE2 MET A 23 -3.532 -1.803 10.050 1.00 0.00 H new ATOM 0 HE3 MET A 23 -2.677 -1.198 8.611 1.00 0.00 H new ATOM 317 N ASP A 24 -3.576 5.785 9.221 1.00 0.00 N ATOM 318 CA ASP A 24 -4.142 7.128 9.184 1.00 0.00 C ATOM 319 C ASP A 24 -4.208 7.752 7.790 1.00 0.00 C ATOM 320 O ASP A 24 -5.124 8.520 7.522 1.00 0.00 O ATOM 321 CB ASP A 24 -3.361 8.029 10.139 1.00 0.00 C ATOM 322 CG ASP A 24 -4.079 9.363 10.303 1.00 0.00 C ATOM 323 OD1 ASP A 24 -5.238 9.322 10.779 1.00 0.00 O ATOM 324 OD2 ASP A 24 -3.452 10.395 9.974 1.00 0.00 O ATOM 0 H ASP A 24 -2.757 5.703 9.824 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.181 7.035 9.501 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.257 7.541 11.108 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.354 8.194 9.755 1.00 0.00 H new ATOM 329 N MET A 25 -3.283 7.414 6.888 1.00 0.00 N ATOM 330 CA MET A 25 -3.272 7.953 5.527 1.00 0.00 C ATOM 331 C MET A 25 -3.968 7.007 4.542 1.00 0.00 C ATOM 332 O MET A 25 -3.878 7.213 3.332 1.00 0.00 O ATOM 333 CB MET A 25 -1.827 8.212 5.075 1.00 0.00 C ATOM 334 CG MET A 25 -1.124 9.256 5.947 1.00 0.00 C ATOM 335 SD MET A 25 0.544 9.731 5.405 1.00 0.00 S ATOM 336 CE MET A 25 1.371 8.122 5.374 1.00 0.00 C ATOM 0 H MET A 25 -2.523 6.761 7.080 1.00 0.00 H new ATOM 0 HA MET A 25 -3.824 8.893 5.535 1.00 0.00 H new ATOM 0 HB2 MET A 25 -1.266 7.278 5.107 1.00 0.00 H new ATOM 0 HB3 MET A 25 -1.828 8.549 4.038 1.00 0.00 H new ATOM 0 HG2 MET A 25 -1.744 10.151 5.983 1.00 0.00 H new ATOM 0 HG3 MET A 25 -1.061 8.871 6.965 1.00 0.00 H new ATOM 0 HE1 MET A 25 2.416 8.244 5.660 1.00 0.00 H new ATOM 0 HE2 MET A 25 0.880 7.447 6.075 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.316 7.704 4.369 1.00 0.00 H new ATOM 346 N LEU A 26 -4.648 5.962 5.021 1.00 0.00 N ATOM 347 CA LEU A 26 -5.319 4.975 4.183 1.00 0.00 C ATOM 348 C LEU A 26 -6.755 4.730 4.634 1.00 0.00 C ATOM 349 O LEU A 26 -7.135 5.025 5.771 1.00 0.00 O ATOM 350 CB LEU A 26 -4.544 3.645 4.277 1.00 0.00 C ATOM 351 CG LEU A 26 -3.102 3.651 3.740 1.00 0.00 C ATOM 352 CD1 LEU A 26 -2.467 2.272 3.977 1.00 0.00 C ATOM 353 CD2 LEU A 26 -3.068 3.980 2.247 1.00 0.00 C ATOM 0 H LEU A 26 -4.747 5.778 6.019 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.342 5.355 3.162 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.517 3.339 5.323 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.106 2.884 3.736 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.540 4.420 4.270 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.445 2.272 3.598 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.458 2.054 5.045 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.047 1.510 3.456 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.036 3.977 1.897 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.640 3.233 1.697 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.504 4.965 2.082 1.00 0.00 H new ATOM 365 N THR A 27 -7.566 4.224 3.717 1.00 0.00 N ATOM 366 CA THR A 27 -8.954 3.867 3.931 1.00 0.00 C ATOM 367 C THR A 27 -9.297 2.877 2.808 1.00 0.00 C ATOM 368 O THR A 27 -8.671 2.929 1.743 1.00 0.00 O ATOM 369 CB THR A 27 -9.822 5.134 3.993 1.00 0.00 C ATOM 370 OG1 THR A 27 -11.036 4.803 4.625 1.00 0.00 O ATOM 371 CG2 THR A 27 -10.078 5.802 2.637 1.00 0.00 C ATOM 0 H THR A 27 -7.257 4.044 2.762 1.00 0.00 H new ATOM 0 HA THR A 27 -9.148 3.381 4.887 1.00 0.00 H new ATOM 0 HB THR A 27 -9.267 5.880 4.562 1.00 0.00 H new ATOM 0 HG1 THR A 27 -11.605 5.599 4.677 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.699 6.687 2.779 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.128 6.093 2.190 1.00 0.00 H new ATOM 0 HG23 THR A 27 -10.590 5.102 1.977 1.00 0.00 H new ATOM 379 N VAL A 28 -10.244 1.956 3.001 1.00 0.00 N ATOM 380 CA VAL A 28 -10.592 1.007 1.969 1.00 0.00 C ATOM 381 C VAL A 28 -11.897 1.447 1.326 1.00 0.00 C ATOM 382 O VAL A 28 -12.906 1.648 2.001 1.00 0.00 O ATOM 383 CB VAL A 28 -10.561 -0.442 2.474 1.00 0.00 C ATOM 384 CG1 VAL A 28 -9.230 -0.772 3.159 1.00 0.00 C ATOM 385 CG2 VAL A 28 -11.694 -0.879 3.396 1.00 0.00 C ATOM 0 H VAL A 28 -10.777 1.856 3.865 1.00 0.00 H new ATOM 0 HA VAL A 28 -9.836 1.004 1.184 1.00 0.00 H new ATOM 0 HB VAL A 28 -10.695 -1.007 1.551 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -9.245 -1.806 3.504 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -8.413 -0.637 2.450 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -9.085 -0.108 4.011 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -11.551 -1.922 3.678 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -11.695 -0.257 4.291 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -12.647 -0.770 2.878 1.00 0.00 H new ATOM 395 N LYS A 29 -11.851 1.692 0.020 1.00 0.00 N ATOM 396 CA LYS A 29 -13.022 2.093 -0.738 1.00 0.00 C ATOM 397 C LYS A 29 -13.911 0.864 -0.756 1.00 0.00 C ATOM 398 O LYS A 29 -13.500 -0.147 -1.332 1.00 0.00 O ATOM 399 CB LYS A 29 -12.640 2.548 -2.154 1.00 0.00 C ATOM 400 CG LYS A 29 -13.894 2.960 -2.942 1.00 0.00 C ATOM 401 CD LYS A 29 -13.538 3.572 -4.301 1.00 0.00 C ATOM 402 CE LYS A 29 -13.082 2.598 -5.399 1.00 0.00 C ATOM 403 NZ LYS A 29 -14.082 1.554 -5.686 1.00 0.00 N ATOM 0 H LYS A 29 -11.000 1.617 -0.538 1.00 0.00 H new ATOM 0 HA LYS A 29 -13.530 2.948 -0.292 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.946 3.387 -2.098 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -12.124 1.741 -2.675 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -14.531 2.089 -3.092 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -14.469 3.679 -2.359 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.409 4.115 -4.668 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.747 4.306 -4.147 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -12.875 3.157 -6.311 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.148 2.126 -5.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.753 0.967 -6.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -14.213 0.957 -4.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -14.987 2.000 -5.938 1.00 0.00 H new ATOM 417 N VAL A 30 -15.070 0.907 -0.117 1.00 0.00 N ATOM 418 CA VAL A 30 -16.017 -0.193 -0.050 1.00 0.00 C ATOM 419 C VAL A 30 -16.701 -0.282 -1.421 1.00 0.00 C ATOM 420 O VAL A 30 -17.761 0.307 -1.643 1.00 0.00 O ATOM 421 CB VAL A 30 -16.977 0.044 1.131 1.00 0.00 C ATOM 422 CG1 VAL A 30 -17.986 -1.096 1.278 1.00 0.00 C ATOM 423 CG2 VAL A 30 -16.217 0.173 2.466 1.00 0.00 C ATOM 0 H VAL A 30 -15.387 1.736 0.385 1.00 0.00 H new ATOM 0 HA VAL A 30 -15.546 -1.156 0.145 1.00 0.00 H new ATOM 0 HB VAL A 30 -17.498 0.975 0.908 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -18.645 -0.892 2.122 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -18.578 -1.178 0.366 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -17.455 -2.032 1.451 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -16.928 0.339 3.275 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -15.658 -0.743 2.657 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -15.526 1.014 2.412 1.00 0.00 H new ATOM 433 N GLY A 31 -16.079 -0.995 -2.356 1.00 0.00 N ATOM 434 CA GLY A 31 -16.548 -1.188 -3.720 1.00 0.00 C ATOM 435 C GLY A 31 -16.224 -2.585 -4.223 1.00 0.00 C ATOM 436 O GLY A 31 -17.100 -3.449 -4.263 1.00 0.00 O ATOM 0 H GLY A 31 -15.197 -1.473 -2.173 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -17.625 -1.024 -3.763 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -16.087 -0.448 -4.374 1.00 0.00 H new ATOM 440 N GLU A 32 -14.973 -2.835 -4.598 1.00 0.00 N ATOM 441 CA GLU A 32 -14.494 -4.118 -5.108 1.00 0.00 C ATOM 442 C GLU A 32 -13.030 -4.323 -4.687 1.00 0.00 C ATOM 443 O GLU A 32 -12.369 -3.328 -4.380 1.00 0.00 O ATOM 444 CB GLU A 32 -14.676 -4.150 -6.644 1.00 0.00 C ATOM 445 CG GLU A 32 -13.943 -3.065 -7.452 1.00 0.00 C ATOM 446 CD GLU A 32 -14.655 -1.709 -7.465 1.00 0.00 C ATOM 447 OE1 GLU A 32 -15.820 -1.626 -7.929 1.00 0.00 O ATOM 448 OE2 GLU A 32 -14.039 -0.697 -7.080 1.00 0.00 O ATOM 0 H GLU A 32 -14.240 -2.127 -4.554 1.00 0.00 H new ATOM 0 HA GLU A 32 -15.071 -4.942 -4.687 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -14.346 -5.124 -7.005 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -15.741 -4.074 -6.862 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -12.942 -2.934 -7.040 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -13.823 -3.410 -8.479 1.00 0.00 H new ATOM 455 N PRO A 33 -12.480 -5.556 -4.707 1.00 0.00 N ATOM 456 CA PRO A 33 -11.093 -5.856 -4.334 1.00 0.00 C ATOM 457 C PRO A 33 -10.067 -5.404 -5.392 1.00 0.00 C ATOM 458 O PRO A 33 -9.104 -6.115 -5.678 1.00 0.00 O ATOM 459 CB PRO A 33 -11.071 -7.373 -4.085 1.00 0.00 C ATOM 460 CG PRO A 33 -12.064 -7.872 -5.123 1.00 0.00 C ATOM 461 CD PRO A 33 -13.157 -6.807 -5.038 1.00 0.00 C ATOM 0 HA PRO A 33 -10.791 -5.299 -3.447 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -10.078 -7.797 -4.232 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -11.378 -7.625 -3.070 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -11.623 -7.928 -6.118 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -12.441 -8.866 -4.885 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -13.692 -6.722 -5.984 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -13.894 -7.065 -4.277 1.00 0.00 H new ATOM 469 N LYS A 34 -10.296 -4.268 -6.060 1.00 0.00 N ATOM 470 CA LYS A 34 -9.374 -3.737 -7.063 1.00 0.00 C ATOM 471 C LYS A 34 -8.044 -3.411 -6.389 1.00 0.00 C ATOM 472 O LYS A 34 -7.994 -3.246 -5.172 1.00 0.00 O ATOM 473 CB LYS A 34 -9.963 -2.482 -7.743 1.00 0.00 C ATOM 474 CG LYS A 34 -10.270 -1.346 -6.750 1.00 0.00 C ATOM 475 CD LYS A 34 -10.882 -0.091 -7.369 1.00 0.00 C ATOM 476 CE LYS A 34 -9.877 0.752 -8.159 1.00 0.00 C ATOM 477 NZ LYS A 34 -10.484 2.018 -8.611 1.00 0.00 N ATOM 0 H LYS A 34 -11.126 -3.693 -5.919 1.00 0.00 H new ATOM 0 HA LYS A 34 -9.215 -4.486 -7.839 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -9.261 -2.120 -8.495 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -10.879 -2.756 -8.267 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -10.951 -1.725 -5.988 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -9.346 -1.068 -6.243 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -11.699 -0.382 -8.030 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -11.315 0.521 -6.578 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -9.007 0.964 -7.537 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -9.522 0.187 -9.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -9.781 2.569 -9.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -11.299 1.813 -9.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -10.800 2.566 -7.785 1.00 0.00 H new ATOM 491 N GLY A 35 -6.994 -3.226 -7.185 1.00 0.00 N ATOM 492 CA GLY A 35 -5.684 -2.897 -6.655 1.00 0.00 C ATOM 493 C GLY A 35 -5.244 -3.900 -5.594 1.00 0.00 C ATOM 494 O GLY A 35 -5.278 -5.109 -5.833 1.00 0.00 O ATOM 0 H GLY A 35 -7.031 -3.300 -8.202 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -4.956 -2.880 -7.466 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.705 -1.896 -6.225 1.00 0.00 H new ATOM 498 N TYR A 36 -4.769 -3.388 -4.465 1.00 0.00 N ATOM 499 CA TYR A 36 -4.286 -4.161 -3.341 1.00 0.00 C ATOM 500 C TYR A 36 -5.445 -4.540 -2.397 1.00 0.00 C ATOM 501 O TYR A 36 -6.267 -3.679 -2.056 1.00 0.00 O ATOM 502 CB TYR A 36 -3.222 -3.335 -2.608 1.00 0.00 C ATOM 503 CG TYR A 36 -2.230 -4.174 -1.836 1.00 0.00 C ATOM 504 CD1 TYR A 36 -1.146 -4.764 -2.515 1.00 0.00 C ATOM 505 CD2 TYR A 36 -2.382 -4.360 -0.451 1.00 0.00 C ATOM 506 CE1 TYR A 36 -0.218 -5.549 -1.811 1.00 0.00 C ATOM 507 CE2 TYR A 36 -1.437 -5.114 0.262 1.00 0.00 C ATOM 508 CZ TYR A 36 -0.375 -5.743 -0.419 1.00 0.00 C ATOM 509 OH TYR A 36 0.528 -6.484 0.278 1.00 0.00 O ATOM 0 H TYR A 36 -4.710 -2.382 -4.307 1.00 0.00 H new ATOM 0 HA TYR A 36 -3.845 -5.093 -3.694 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -2.683 -2.726 -3.334 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -3.717 -2.648 -1.921 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -1.028 -4.613 -3.578 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -3.225 -3.923 0.064 1.00 0.00 H new ATOM 0 HE1 TYR A 36 0.613 -6.003 -2.331 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -1.524 -5.212 1.334 1.00 0.00 H new ATOM 0 HH TYR A 36 0.268 -6.513 1.222 1.00 0.00 H new ATOM 519 N PRO A 37 -5.498 -5.799 -1.924 1.00 0.00 N ATOM 520 CA PRO A 37 -6.547 -6.274 -1.029 1.00 0.00 C ATOM 521 C PRO A 37 -6.611 -5.475 0.282 1.00 0.00 C ATOM 522 O PRO A 37 -5.591 -4.975 0.761 1.00 0.00 O ATOM 523 CB PRO A 37 -6.262 -7.757 -0.785 1.00 0.00 C ATOM 524 CG PRO A 37 -4.796 -7.930 -1.179 1.00 0.00 C ATOM 525 CD PRO A 37 -4.592 -6.886 -2.259 1.00 0.00 C ATOM 0 HA PRO A 37 -7.528 -6.133 -1.482 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -6.428 -8.028 0.258 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.913 -8.391 -1.387 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -4.131 -7.765 -0.331 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.596 -8.935 -1.550 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.558 -6.542 -2.282 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.815 -7.293 -3.245 1.00 0.00 H new ATOM 533 N PRO A 38 -7.799 -5.378 0.908 1.00 0.00 N ATOM 534 CA PRO A 38 -7.977 -4.629 2.140 1.00 0.00 C ATOM 535 C PRO A 38 -7.520 -5.400 3.379 1.00 0.00 C ATOM 536 O PRO A 38 -7.199 -4.765 4.384 1.00 0.00 O ATOM 537 CB PRO A 38 -9.478 -4.326 2.190 1.00 0.00 C ATOM 538 CG PRO A 38 -10.099 -5.554 1.536 1.00 0.00 C ATOM 539 CD PRO A 38 -9.072 -5.928 0.460 1.00 0.00 C ATOM 0 HA PRO A 38 -7.365 -3.727 2.146 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -9.829 -4.193 3.213 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -9.723 -3.413 1.648 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -10.245 -6.362 2.252 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -11.074 -5.331 1.103 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.009 -7.010 0.341 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.355 -5.516 -0.509 1.00 0.00 H new ATOM 547 N GLU A 39 -7.499 -6.736 3.346 1.00 0.00 N ATOM 548 CA GLU A 39 -7.088 -7.542 4.489 1.00 0.00 C ATOM 549 C GLU A 39 -5.605 -7.315 4.805 1.00 0.00 C ATOM 550 O GLU A 39 -5.235 -7.128 5.968 1.00 0.00 O ATOM 551 CB GLU A 39 -7.399 -9.028 4.237 1.00 0.00 C ATOM 552 CG GLU A 39 -6.921 -9.886 5.422 1.00 0.00 C ATOM 553 CD GLU A 39 -7.453 -11.320 5.411 1.00 0.00 C ATOM 554 OE1 GLU A 39 -8.685 -11.524 5.332 1.00 0.00 O ATOM 555 OE2 GLU A 39 -6.641 -12.262 5.581 1.00 0.00 O ATOM 0 H GLU A 39 -7.766 -7.283 2.528 1.00 0.00 H new ATOM 0 HA GLU A 39 -7.658 -7.230 5.364 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -8.471 -9.162 4.092 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -6.910 -9.358 3.321 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -5.831 -9.914 5.420 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -7.225 -9.404 6.351 1.00 0.00 H new ATOM 562 N ASP A 40 -4.783 -7.278 3.761 1.00 0.00 N ATOM 563 CA ASP A 40 -3.332 -7.106 3.770 1.00 0.00 C ATOM 564 C ASP A 40 -2.871 -5.698 4.151 1.00 0.00 C ATOM 565 O ASP A 40 -1.679 -5.408 4.045 1.00 0.00 O ATOM 566 CB ASP A 40 -2.784 -7.476 2.385 1.00 0.00 C ATOM 567 CG ASP A 40 -2.996 -8.951 2.086 1.00 0.00 C ATOM 568 OD1 ASP A 40 -2.112 -9.762 2.434 1.00 0.00 O ATOM 569 OD2 ASP A 40 -4.077 -9.303 1.571 1.00 0.00 O ATOM 0 H ASP A 40 -5.142 -7.375 2.811 1.00 0.00 H new ATOM 0 HA ASP A 40 -2.939 -7.765 4.544 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -3.278 -6.873 1.623 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -1.721 -7.242 2.337 1.00 0.00 H new ATOM 574 N ILE A 41 -3.770 -4.813 4.598 1.00 0.00 N ATOM 575 CA ILE A 41 -3.446 -3.442 4.988 1.00 0.00 C ATOM 576 C ILE A 41 -2.264 -3.373 5.966 1.00 0.00 C ATOM 577 O ILE A 41 -1.449 -2.453 5.874 1.00 0.00 O ATOM 578 CB ILE A 41 -4.705 -2.736 5.532 1.00 0.00 C ATOM 579 CG1 ILE A 41 -4.393 -1.243 5.765 1.00 0.00 C ATOM 580 CG2 ILE A 41 -5.281 -3.413 6.796 1.00 0.00 C ATOM 581 CD1 ILE A 41 -5.612 -0.445 6.212 1.00 0.00 C ATOM 0 H ILE A 41 -4.760 -5.037 4.699 1.00 0.00 H new ATOM 0 HA ILE A 41 -3.116 -2.906 4.098 1.00 0.00 H new ATOM 0 HB ILE A 41 -5.491 -2.823 4.782 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -3.610 -1.154 6.519 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -4.000 -0.811 4.845 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -6.165 -2.869 7.129 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -5.554 -4.443 6.565 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -4.531 -3.405 7.587 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -5.330 0.598 6.360 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -6.387 -0.507 5.448 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -5.992 -0.854 7.148 1.00 0.00 H new ATOM 593 N PHE A 42 -2.142 -4.339 6.880 1.00 0.00 N ATOM 594 CA PHE A 42 -1.056 -4.373 7.850 1.00 0.00 C ATOM 595 C PHE A 42 0.313 -4.416 7.166 1.00 0.00 C ATOM 596 O PHE A 42 1.280 -3.907 7.734 1.00 0.00 O ATOM 597 CB PHE A 42 -1.176 -5.634 8.713 1.00 0.00 C ATOM 598 CG PHE A 42 -2.359 -5.747 9.648 1.00 0.00 C ATOM 599 CD1 PHE A 42 -2.539 -4.802 10.670 1.00 0.00 C ATOM 600 CD2 PHE A 42 -3.193 -6.876 9.596 1.00 0.00 C ATOM 601 CE1 PHE A 42 -3.516 -5.004 11.658 1.00 0.00 C ATOM 602 CE2 PHE A 42 -4.159 -7.090 10.593 1.00 0.00 C ATOM 603 CZ PHE A 42 -4.295 -6.173 11.648 1.00 0.00 C ATOM 0 H PHE A 42 -2.796 -5.117 6.964 1.00 0.00 H new ATOM 0 HA PHE A 42 -1.133 -3.467 8.452 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -1.196 -6.495 8.045 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -0.269 -5.716 9.312 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -1.923 -3.915 10.697 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -3.091 -7.583 8.786 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -3.669 -4.260 12.426 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -4.797 -7.960 10.548 1.00 0.00 H new ATOM 0 HZ PHE A 42 -4.995 -6.366 12.448 1.00 0.00 H new ATOM 613 N ASN A 43 0.408 -5.052 5.993 1.00 0.00 N ATOM 614 CA ASN A 43 1.650 -5.163 5.237 1.00 0.00 C ATOM 615 C ASN A 43 1.997 -3.794 4.684 1.00 0.00 C ATOM 616 O ASN A 43 3.119 -3.331 4.883 1.00 0.00 O ATOM 617 CB ASN A 43 1.541 -6.157 4.074 1.00 0.00 C ATOM 618 CG ASN A 43 1.328 -7.578 4.559 1.00 0.00 C ATOM 619 OD1 ASN A 43 2.238 -8.194 5.110 1.00 0.00 O ATOM 620 ND2 ASN A 43 0.130 -8.107 4.385 1.00 0.00 N ATOM 0 H ASN A 43 -0.386 -5.507 5.542 1.00 0.00 H new ATOM 0 HA ASN A 43 2.424 -5.532 5.911 1.00 0.00 H new ATOM 0 HB2 ASN A 43 0.714 -5.867 3.426 1.00 0.00 H new ATOM 0 HB3 ASN A 43 2.449 -6.112 3.472 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -0.062 -9.054 4.712 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -0.603 -7.568 3.924 1.00 0.00 H new ATOM 627 N LEU A 44 1.028 -3.133 4.038 1.00 0.00 N ATOM 628 CA LEU A 44 1.210 -1.813 3.447 1.00 0.00 C ATOM 629 C LEU A 44 1.672 -0.832 4.505 1.00 0.00 C ATOM 630 O LEU A 44 2.585 -0.049 4.263 1.00 0.00 O ATOM 631 CB LEU A 44 -0.103 -1.293 2.835 1.00 0.00 C ATOM 632 CG LEU A 44 -0.401 -1.807 1.421 1.00 0.00 C ATOM 633 CD1 LEU A 44 -1.822 -1.376 1.047 1.00 0.00 C ATOM 634 CD2 LEU A 44 0.583 -1.242 0.389 1.00 0.00 C ATOM 0 H LEU A 44 0.088 -3.509 3.913 1.00 0.00 H new ATOM 0 HA LEU A 44 1.959 -1.902 2.661 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -0.928 -1.573 3.490 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -0.070 -0.204 2.811 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.299 -2.892 1.416 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.058 -1.731 0.044 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -2.530 -1.802 1.758 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -1.891 -0.289 1.073 1.00 0.00 H new ATOM 0 HD21 LEU A 44 0.337 -1.631 -0.599 1.00 0.00 H new ATOM 0 HD22 LEU A 44 0.514 -0.154 0.378 1.00 0.00 H new ATOM 0 HD23 LEU A 44 1.598 -1.539 0.653 1.00 0.00 H new ATOM 646 N VAL A 45 1.025 -0.844 5.667 1.00 0.00 N ATOM 647 CA VAL A 45 1.349 0.040 6.771 1.00 0.00 C ATOM 648 C VAL A 45 2.721 -0.355 7.315 1.00 0.00 C ATOM 649 O VAL A 45 2.872 -1.302 8.089 1.00 0.00 O ATOM 650 CB VAL A 45 0.197 0.054 7.785 1.00 0.00 C ATOM 651 CG1 VAL A 45 0.592 0.825 9.054 1.00 0.00 C ATOM 652 CG2 VAL A 45 -1.013 0.713 7.101 1.00 0.00 C ATOM 0 H VAL A 45 0.251 -1.478 5.866 1.00 0.00 H new ATOM 0 HA VAL A 45 1.441 1.081 6.461 1.00 0.00 H new ATOM 0 HB VAL A 45 -0.047 -0.963 8.093 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -0.241 0.820 9.757 1.00 0.00 H new ATOM 0 HG12 VAL A 45 1.458 0.349 9.514 1.00 0.00 H new ATOM 0 HG13 VAL A 45 0.840 1.854 8.792 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -1.853 0.740 7.795 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -0.754 1.730 6.805 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -1.290 0.137 6.218 1.00 0.00 H new ATOM 662 N GLY A 46 3.724 0.403 6.882 1.00 0.00 N ATOM 663 CA GLY A 46 5.131 0.264 7.206 1.00 0.00 C ATOM 664 C GLY A 46 5.984 0.307 5.938 1.00 0.00 C ATOM 665 O GLY A 46 7.204 0.356 6.039 1.00 0.00 O ATOM 0 H GLY A 46 3.557 1.186 6.250 1.00 0.00 H new ATOM 0 HA2 GLY A 46 5.434 1.064 7.882 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.297 -0.677 7.731 1.00 0.00 H new ATOM 669 N LYS A 47 5.403 0.205 4.736 1.00 0.00 N ATOM 670 CA LYS A 47 6.152 0.275 3.482 1.00 0.00 C ATOM 671 C LYS A 47 6.332 1.744 3.121 1.00 0.00 C ATOM 672 O LYS A 47 5.698 2.606 3.732 1.00 0.00 O ATOM 673 CB LYS A 47 5.408 -0.448 2.356 1.00 0.00 C ATOM 674 CG LYS A 47 5.435 -1.959 2.567 1.00 0.00 C ATOM 675 CD LYS A 47 4.903 -2.696 1.335 1.00 0.00 C ATOM 676 CE LYS A 47 5.127 -4.210 1.405 1.00 0.00 C ATOM 677 NZ LYS A 47 6.536 -4.572 1.150 1.00 0.00 N ATOM 0 H LYS A 47 4.400 0.072 4.609 1.00 0.00 H new ATOM 0 HA LYS A 47 7.119 -0.213 3.608 1.00 0.00 H new ATOM 0 HB2 LYS A 47 4.376 -0.101 2.316 1.00 0.00 H new ATOM 0 HB3 LYS A 47 5.864 -0.203 1.397 1.00 0.00 H new ATOM 0 HG2 LYS A 47 6.455 -2.282 2.776 1.00 0.00 H new ATOM 0 HG3 LYS A 47 4.834 -2.219 3.438 1.00 0.00 H new ATOM 0 HD2 LYS A 47 3.837 -2.496 1.230 1.00 0.00 H new ATOM 0 HD3 LYS A 47 5.391 -2.302 0.443 1.00 0.00 H new ATOM 0 HE2 LYS A 47 4.831 -4.575 2.388 1.00 0.00 H new ATOM 0 HE3 LYS A 47 4.487 -4.706 0.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 6.645 -5.605 1.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 6.812 -4.246 0.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 7.145 -4.120 1.862 1.00 0.00 H new ATOM 691 N LYS A 48 7.172 2.041 2.135 1.00 0.00 N ATOM 692 CA LYS A 48 7.436 3.407 1.696 1.00 0.00 C ATOM 693 C LYS A 48 6.869 3.604 0.300 1.00 0.00 C ATOM 694 O LYS A 48 6.988 2.687 -0.507 1.00 0.00 O ATOM 695 CB LYS A 48 8.951 3.617 1.695 1.00 0.00 C ATOM 696 CG LYS A 48 9.317 5.076 1.426 1.00 0.00 C ATOM 697 CD LYS A 48 10.829 5.265 1.304 1.00 0.00 C ATOM 698 CE LYS A 48 11.573 5.119 2.631 1.00 0.00 C ATOM 699 NZ LYS A 48 11.515 6.379 3.395 1.00 0.00 N ATOM 0 H LYS A 48 7.693 1.335 1.614 1.00 0.00 H new ATOM 0 HA LYS A 48 6.965 4.129 2.363 1.00 0.00 H new ATOM 0 HB2 LYS A 48 9.362 3.310 2.657 1.00 0.00 H new ATOM 0 HB3 LYS A 48 9.406 2.981 0.936 1.00 0.00 H new ATOM 0 HG2 LYS A 48 8.833 5.410 0.508 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.936 5.702 2.233 1.00 0.00 H new ATOM 0 HD2 LYS A 48 11.222 4.536 0.595 1.00 0.00 H new ATOM 0 HD3 LYS A 48 11.031 6.253 0.891 1.00 0.00 H new ATOM 0 HE2 LYS A 48 11.132 4.311 3.215 1.00 0.00 H new ATOM 0 HE3 LYS A 48 12.612 4.847 2.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 11.609 6.174 4.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 12.291 7.003 3.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 10.604 6.850 3.220 1.00 0.00 H new ATOM 713 N VAL A 49 6.236 4.739 0.009 1.00 0.00 N ATOM 714 CA VAL A 49 5.708 4.974 -1.333 1.00 0.00 C ATOM 715 C VAL A 49 6.883 5.287 -2.268 1.00 0.00 C ATOM 716 O VAL A 49 7.822 6.003 -1.894 1.00 0.00 O ATOM 717 CB VAL A 49 4.656 6.095 -1.363 1.00 0.00 C ATOM 718 CG1 VAL A 49 3.303 5.589 -0.868 1.00 0.00 C ATOM 719 CG2 VAL A 49 5.018 7.337 -0.568 1.00 0.00 C ATOM 0 H VAL A 49 6.078 5.498 0.672 1.00 0.00 H new ATOM 0 HA VAL A 49 5.192 4.075 -1.670 1.00 0.00 H new ATOM 0 HB VAL A 49 4.612 6.388 -2.412 1.00 0.00 H new ATOM 0 HG11 VAL A 49 2.577 6.401 -0.899 1.00 0.00 H new ATOM 0 HG12 VAL A 49 2.963 4.774 -1.507 1.00 0.00 H new ATOM 0 HG13 VAL A 49 3.401 5.230 0.156 1.00 0.00 H new ATOM 0 HG21 VAL A 49 4.215 8.069 -0.651 1.00 0.00 H new ATOM 0 HG22 VAL A 49 5.159 7.070 0.479 1.00 0.00 H new ATOM 0 HG23 VAL A 49 5.940 7.765 -0.961 1.00 0.00 H new ATOM 729 N LEU A 50 6.856 4.707 -3.464 1.00 0.00 N ATOM 730 CA LEU A 50 7.859 4.866 -4.508 1.00 0.00 C ATOM 731 C LEU A 50 7.634 6.131 -5.341 1.00 0.00 C ATOM 732 O LEU A 50 8.573 6.557 -6.014 1.00 0.00 O ATOM 733 CB LEU A 50 7.783 3.650 -5.453 1.00 0.00 C ATOM 734 CG LEU A 50 8.442 2.371 -4.909 1.00 0.00 C ATOM 735 CD1 LEU A 50 8.038 1.153 -5.743 1.00 0.00 C ATOM 736 CD2 LEU A 50 9.968 2.489 -4.940 1.00 0.00 C ATOM 0 H LEU A 50 6.098 4.084 -3.743 1.00 0.00 H new ATOM 0 HA LEU A 50 8.832 4.945 -4.024 1.00 0.00 H new ATOM 0 HB2 LEU A 50 6.735 3.439 -5.668 1.00 0.00 H new ATOM 0 HB3 LEU A 50 8.256 3.912 -6.399 1.00 0.00 H new ATOM 0 HG LEU A 50 8.101 2.245 -3.881 1.00 0.00 H new ATOM 0 HD11 LEU A 50 8.516 0.261 -5.339 1.00 0.00 H new ATOM 0 HD12 LEU A 50 6.955 1.031 -5.709 1.00 0.00 H new ATOM 0 HD13 LEU A 50 8.354 1.298 -6.776 1.00 0.00 H new ATOM 0 HD21 LEU A 50 10.412 1.573 -4.551 1.00 0.00 H new ATOM 0 HD22 LEU A 50 10.300 2.645 -5.966 1.00 0.00 H new ATOM 0 HD23 LEU A 50 10.280 3.333 -4.325 1.00 0.00 H new ATOM 748 N VAL A 51 6.437 6.715 -5.324 1.00 0.00 N ATOM 749 CA VAL A 51 6.047 7.904 -6.076 1.00 0.00 C ATOM 750 C VAL A 51 5.062 8.718 -5.224 1.00 0.00 C ATOM 751 O VAL A 51 4.631 8.261 -4.163 1.00 0.00 O ATOM 752 CB VAL A 51 5.419 7.481 -7.433 1.00 0.00 C ATOM 753 CG1 VAL A 51 6.441 6.820 -8.370 1.00 0.00 C ATOM 754 CG2 VAL A 51 4.245 6.497 -7.289 1.00 0.00 C ATOM 0 H VAL A 51 5.673 6.351 -4.754 1.00 0.00 H new ATOM 0 HA VAL A 51 6.915 8.525 -6.295 1.00 0.00 H new ATOM 0 HB VAL A 51 5.058 8.420 -7.853 1.00 0.00 H new ATOM 0 HG11 VAL A 51 5.952 6.543 -9.304 1.00 0.00 H new ATOM 0 HG12 VAL A 51 7.250 7.520 -8.577 1.00 0.00 H new ATOM 0 HG13 VAL A 51 6.847 5.927 -7.894 1.00 0.00 H new ATOM 0 HG21 VAL A 51 3.857 6.246 -8.276 1.00 0.00 H new ATOM 0 HG22 VAL A 51 4.590 5.589 -6.794 1.00 0.00 H new ATOM 0 HG23 VAL A 51 3.455 6.957 -6.695 1.00 0.00 H new ATOM 764 N THR A 52 4.767 9.960 -5.612 1.00 0.00 N ATOM 765 CA THR A 52 3.822 10.794 -4.883 1.00 0.00 C ATOM 766 C THR A 52 2.435 10.280 -5.262 1.00 0.00 C ATOM 767 O THR A 52 2.037 10.397 -6.420 1.00 0.00 O ATOM 768 CB THR A 52 4.057 12.271 -5.215 1.00 0.00 C ATOM 769 OG1 THR A 52 5.291 12.661 -4.630 1.00 0.00 O ATOM 770 CG2 THR A 52 2.933 13.169 -4.694 1.00 0.00 C ATOM 0 H THR A 52 5.174 10.409 -6.433 1.00 0.00 H new ATOM 0 HA THR A 52 3.941 10.733 -3.801 1.00 0.00 H new ATOM 0 HB THR A 52 4.078 12.386 -6.299 1.00 0.00 H new ATOM 0 HG1 THR A 52 5.464 13.604 -4.831 1.00 0.00 H new ATOM 0 HG21 THR A 52 3.146 14.206 -4.954 1.00 0.00 H new ATOM 0 HG22 THR A 52 1.988 12.868 -5.146 1.00 0.00 H new ATOM 0 HG23 THR A 52 2.864 13.074 -3.610 1.00 0.00 H new ATOM 778 N VAL A 53 1.763 9.636 -4.312 1.00 0.00 N ATOM 779 CA VAL A 53 0.440 9.064 -4.481 1.00 0.00 C ATOM 780 C VAL A 53 -0.581 10.156 -4.194 1.00 0.00 C ATOM 781 O VAL A 53 -0.516 10.793 -3.141 1.00 0.00 O ATOM 782 CB VAL A 53 0.275 7.872 -3.520 1.00 0.00 C ATOM 783 CG1 VAL A 53 -1.136 7.301 -3.561 1.00 0.00 C ATOM 784 CG2 VAL A 53 1.266 6.738 -3.824 1.00 0.00 C ATOM 0 H VAL A 53 2.141 9.496 -3.375 1.00 0.00 H new ATOM 0 HA VAL A 53 0.294 8.695 -5.496 1.00 0.00 H new ATOM 0 HB VAL A 53 0.479 8.269 -2.526 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -1.209 6.462 -2.869 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -1.849 8.073 -3.273 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -1.361 6.958 -4.571 1.00 0.00 H new ATOM 0 HG21 VAL A 53 1.111 5.920 -3.120 1.00 0.00 H new ATOM 0 HG22 VAL A 53 1.106 6.377 -4.840 1.00 0.00 H new ATOM 0 HG23 VAL A 53 2.286 7.111 -3.728 1.00 0.00 H new ATOM 794 N GLU A 54 -1.499 10.401 -5.122 1.00 0.00 N ATOM 795 CA GLU A 54 -2.538 11.402 -4.943 1.00 0.00 C ATOM 796 C GLU A 54 -3.644 10.893 -4.034 1.00 0.00 C ATOM 797 O GLU A 54 -3.650 9.746 -3.588 1.00 0.00 O ATOM 798 CB GLU A 54 -3.066 11.844 -6.311 1.00 0.00 C ATOM 799 CG GLU A 54 -2.260 13.050 -6.777 1.00 0.00 C ATOM 800 CD GLU A 54 -2.624 14.364 -6.075 1.00 0.00 C ATOM 801 OE1 GLU A 54 -3.422 14.383 -5.109 1.00 0.00 O ATOM 802 OE2 GLU A 54 -2.007 15.389 -6.448 1.00 0.00 O ATOM 0 H GLU A 54 -1.542 9.912 -6.016 1.00 0.00 H new ATOM 0 HA GLU A 54 -2.113 12.274 -4.447 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -2.979 11.030 -7.031 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -4.124 12.099 -6.244 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.201 12.848 -6.617 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -2.402 13.174 -7.851 1.00 0.00 H new ATOM 809 N GLU A 55 -4.569 11.781 -3.685 1.00 0.00 N ATOM 810 CA GLU A 55 -5.666 11.393 -2.831 1.00 0.00 C ATOM 811 C GLU A 55 -6.631 10.499 -3.613 1.00 0.00 C ATOM 812 O GLU A 55 -6.812 10.662 -4.828 1.00 0.00 O ATOM 813 CB GLU A 55 -6.346 12.640 -2.273 1.00 0.00 C ATOM 814 CG GLU A 55 -7.332 12.211 -1.185 1.00 0.00 C ATOM 815 CD GLU A 55 -7.885 13.402 -0.425 1.00 0.00 C ATOM 816 OE1 GLU A 55 -7.089 14.226 0.073 1.00 0.00 O ATOM 817 OE2 GLU A 55 -9.131 13.465 -0.310 1.00 0.00 O ATOM 0 H GLU A 55 -4.575 12.758 -3.979 1.00 0.00 H new ATOM 0 HA GLU A 55 -5.302 10.815 -1.982 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -5.604 13.324 -1.863 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -6.867 13.174 -3.067 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -8.153 11.655 -1.637 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -6.835 11.535 -0.490 1.00 0.00 H new ATOM 824 N ASP A 56 -7.276 9.572 -2.895 1.00 0.00 N ATOM 825 CA ASP A 56 -8.246 8.583 -3.377 1.00 0.00 C ATOM 826 C ASP A 56 -7.635 7.629 -4.408 1.00 0.00 C ATOM 827 O ASP A 56 -8.322 6.800 -5.003 1.00 0.00 O ATOM 828 CB ASP A 56 -9.528 9.297 -3.835 1.00 0.00 C ATOM 829 CG ASP A 56 -10.646 8.338 -4.229 1.00 0.00 C ATOM 830 OD1 ASP A 56 -11.287 7.750 -3.332 1.00 0.00 O ATOM 831 OD2 ASP A 56 -10.992 8.264 -5.432 1.00 0.00 O ATOM 0 H ASP A 56 -7.122 9.488 -1.890 1.00 0.00 H new ATOM 0 HA ASP A 56 -8.535 7.925 -2.558 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -9.881 9.945 -3.033 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -9.294 9.939 -4.684 1.00 0.00 H new ATOM 836 N ASP A 57 -6.317 7.712 -4.613 1.00 0.00 N ATOM 837 CA ASP A 57 -5.583 6.880 -5.545 1.00 0.00 C ATOM 838 C ASP A 57 -5.588 5.443 -5.034 1.00 0.00 C ATOM 839 O ASP A 57 -5.710 5.189 -3.833 1.00 0.00 O ATOM 840 CB ASP A 57 -4.139 7.362 -5.678 1.00 0.00 C ATOM 841 CG ASP A 57 -3.439 6.797 -6.909 1.00 0.00 C ATOM 842 OD1 ASP A 57 -4.084 6.081 -7.720 1.00 0.00 O ATOM 843 OD2 ASP A 57 -2.233 7.076 -7.075 1.00 0.00 O ATOM 0 H ASP A 57 -5.725 8.379 -4.118 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.061 6.938 -6.523 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -4.127 8.451 -5.727 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -3.582 7.077 -4.786 1.00 0.00 H new ATOM 848 N THR A 58 -5.519 4.484 -5.945 1.00 0.00 N ATOM 849 CA THR A 58 -5.512 3.072 -5.620 1.00 0.00 C ATOM 850 C THR A 58 -4.078 2.677 -5.250 1.00 0.00 C ATOM 851 O THR A 58 -3.174 2.722 -6.085 1.00 0.00 O ATOM 852 CB THR A 58 -6.105 2.266 -6.788 1.00 0.00 C ATOM 853 OG1 THR A 58 -7.400 2.736 -7.134 1.00 0.00 O ATOM 854 CG2 THR A 58 -6.268 0.800 -6.390 1.00 0.00 C ATOM 0 H THR A 58 -5.466 4.672 -6.946 1.00 0.00 H new ATOM 0 HA THR A 58 -6.144 2.849 -4.760 1.00 0.00 H new ATOM 0 HB THR A 58 -5.420 2.379 -7.628 1.00 0.00 H new ATOM 0 HG1 THR A 58 -7.557 2.589 -8.090 1.00 0.00 H new ATOM 0 HG21 THR A 58 -6.689 0.241 -7.226 1.00 0.00 H new ATOM 0 HG22 THR A 58 -5.295 0.384 -6.128 1.00 0.00 H new ATOM 0 HG23 THR A 58 -6.937 0.728 -5.532 1.00 0.00 H new ATOM 862 N ILE A 59 -3.839 2.345 -3.979 1.00 0.00 N ATOM 863 CA ILE A 59 -2.521 1.927 -3.509 1.00 0.00 C ATOM 864 C ILE A 59 -2.282 0.543 -4.121 1.00 0.00 C ATOM 865 O ILE A 59 -3.146 -0.326 -3.999 1.00 0.00 O ATOM 866 CB ILE A 59 -2.491 1.904 -1.966 1.00 0.00 C ATOM 867 CG1 ILE A 59 -2.650 3.321 -1.370 1.00 0.00 C ATOM 868 CG2 ILE A 59 -1.221 1.223 -1.423 1.00 0.00 C ATOM 869 CD1 ILE A 59 -1.380 4.181 -1.355 1.00 0.00 C ATOM 0 H ILE A 59 -4.553 2.359 -3.251 1.00 0.00 H new ATOM 0 HA ILE A 59 -1.731 2.614 -3.812 1.00 0.00 H new ATOM 0 HB ILE A 59 -3.346 1.308 -1.648 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -3.418 3.849 -1.935 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -3.015 3.227 -0.347 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -1.242 1.229 -0.333 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -1.180 0.194 -1.779 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -0.341 1.763 -1.772 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.604 5.153 -0.917 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -0.611 3.685 -0.763 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -1.021 4.317 -2.375 1.00 0.00 H new ATOM 881 N MET A 60 -1.137 0.317 -4.763 1.00 0.00 N ATOM 882 CA MET A 60 -0.798 -0.953 -5.403 1.00 0.00 C ATOM 883 C MET A 60 0.621 -1.358 -5.003 1.00 0.00 C ATOM 884 O MET A 60 1.388 -0.523 -4.524 1.00 0.00 O ATOM 885 CB MET A 60 -1.003 -0.816 -6.926 1.00 0.00 C ATOM 886 CG MET A 60 -2.488 -0.542 -7.208 1.00 0.00 C ATOM 887 SD MET A 60 -3.108 -0.686 -8.900 1.00 0.00 S ATOM 888 CE MET A 60 -2.704 -2.411 -9.245 1.00 0.00 C ATOM 0 H MET A 60 -0.407 1.023 -4.855 1.00 0.00 H new ATOM 0 HA MET A 60 -1.453 -1.758 -5.069 1.00 0.00 H new ATOM 0 HB2 MET A 60 -0.390 -0.004 -7.317 1.00 0.00 H new ATOM 0 HB3 MET A 60 -0.686 -1.728 -7.432 1.00 0.00 H new ATOM 0 HG2 MET A 60 -3.070 -1.222 -6.587 1.00 0.00 H new ATOM 0 HG3 MET A 60 -2.706 0.469 -6.864 1.00 0.00 H new ATOM 0 HE1 MET A 60 -3.396 -2.805 -9.990 1.00 0.00 H new ATOM 0 HE2 MET A 60 -1.685 -2.477 -9.626 1.00 0.00 H new ATOM 0 HE3 MET A 60 -2.787 -2.995 -8.328 1.00 0.00 H new ATOM 898 N GLU A 61 0.979 -2.635 -5.154 1.00 0.00 N ATOM 899 CA GLU A 61 2.304 -3.151 -4.799 1.00 0.00 C ATOM 900 C GLU A 61 3.396 -2.483 -5.637 1.00 0.00 C ATOM 901 O GLU A 61 4.509 -2.279 -5.156 1.00 0.00 O ATOM 902 CB GLU A 61 2.348 -4.689 -4.883 1.00 0.00 C ATOM 903 CG GLU A 61 2.506 -5.215 -6.317 1.00 0.00 C ATOM 904 CD GLU A 61 2.386 -6.731 -6.464 1.00 0.00 C ATOM 905 OE1 GLU A 61 2.238 -7.470 -5.464 1.00 0.00 O ATOM 906 OE2 GLU A 61 2.482 -7.198 -7.621 1.00 0.00 O ATOM 0 H GLU A 61 0.352 -3.347 -5.529 1.00 0.00 H new ATOM 0 HA GLU A 61 2.503 -2.893 -3.759 1.00 0.00 H new ATOM 0 HB2 GLU A 61 3.176 -5.056 -4.276 1.00 0.00 H new ATOM 0 HB3 GLU A 61 1.433 -5.096 -4.453 1.00 0.00 H new ATOM 0 HG2 GLU A 61 1.752 -4.743 -6.947 1.00 0.00 H new ATOM 0 HG3 GLU A 61 3.479 -4.904 -6.697 1.00 0.00 H new ATOM 913 N GLU A 62 3.065 -2.092 -6.868 1.00 0.00 N ATOM 914 CA GLU A 62 3.989 -1.430 -7.780 1.00 0.00 C ATOM 915 C GLU A 62 4.385 -0.034 -7.266 1.00 0.00 C ATOM 916 O GLU A 62 5.387 0.525 -7.713 1.00 0.00 O ATOM 917 CB GLU A 62 3.377 -1.394 -9.193 1.00 0.00 C ATOM 918 CG GLU A 62 2.116 -0.515 -9.297 1.00 0.00 C ATOM 919 CD GLU A 62 1.306 -0.722 -10.584 1.00 0.00 C ATOM 920 OE1 GLU A 62 1.795 -1.371 -11.538 1.00 0.00 O ATOM 921 OE2 GLU A 62 0.141 -0.268 -10.617 1.00 0.00 O ATOM 0 H GLU A 62 2.134 -2.230 -7.262 1.00 0.00 H new ATOM 0 HA GLU A 62 4.917 -2.000 -7.831 1.00 0.00 H new ATOM 0 HB2 GLU A 62 4.125 -1.026 -9.895 1.00 0.00 H new ATOM 0 HB3 GLU A 62 3.127 -2.410 -9.498 1.00 0.00 H new ATOM 0 HG2 GLU A 62 1.473 -0.719 -8.440 1.00 0.00 H new ATOM 0 HG3 GLU A 62 2.411 0.532 -9.232 1.00 0.00 H new ATOM 928 N LEU A 63 3.629 0.507 -6.299 1.00 0.00 N ATOM 929 CA LEU A 63 3.816 1.817 -5.684 1.00 0.00 C ATOM 930 C LEU A 63 4.512 1.737 -4.329 1.00 0.00 C ATOM 931 O LEU A 63 4.606 2.781 -3.687 1.00 0.00 O ATOM 932 CB LEU A 63 2.450 2.521 -5.481 1.00 0.00 C ATOM 933 CG LEU A 63 1.549 2.572 -6.730 1.00 0.00 C ATOM 934 CD1 LEU A 63 0.273 3.368 -6.434 1.00 0.00 C ATOM 935 CD2 LEU A 63 2.239 3.164 -7.958 1.00 0.00 C ATOM 0 H LEU A 63 2.829 0.010 -5.908 1.00 0.00 H new ATOM 0 HA LEU A 63 4.448 2.384 -6.367 1.00 0.00 H new ATOM 0 HB2 LEU A 63 1.910 2.010 -4.683 1.00 0.00 H new ATOM 0 HB3 LEU A 63 2.631 3.541 -5.141 1.00 0.00 H new ATOM 0 HG LEU A 63 1.307 1.536 -6.967 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -0.354 3.396 -7.325 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -0.273 2.890 -5.621 1.00 0.00 H new ATOM 0 HD13 LEU A 63 0.538 4.385 -6.145 1.00 0.00 H new ATOM 0 HD21 LEU A 63 1.545 3.168 -8.799 1.00 0.00 H new ATOM 0 HD22 LEU A 63 2.553 4.185 -7.742 1.00 0.00 H new ATOM 0 HD23 LEU A 63 3.112 2.562 -8.211 1.00 0.00 H new ATOM 947 N VAL A 64 4.985 0.580 -3.849 1.00 0.00 N ATOM 948 CA VAL A 64 5.628 0.527 -2.536 1.00 0.00 C ATOM 949 C VAL A 64 6.962 -0.219 -2.508 1.00 0.00 C ATOM 950 O VAL A 64 7.129 -1.273 -3.127 1.00 0.00 O ATOM 951 CB VAL A 64 4.649 -0.007 -1.471 1.00 0.00 C ATOM 952 CG1 VAL A 64 3.657 1.064 -0.998 1.00 0.00 C ATOM 953 CG2 VAL A 64 3.847 -1.247 -1.895 1.00 0.00 C ATOM 0 H VAL A 64 4.935 -0.313 -4.340 1.00 0.00 H new ATOM 0 HA VAL A 64 5.888 1.557 -2.293 1.00 0.00 H new ATOM 0 HB VAL A 64 5.310 -0.301 -0.655 1.00 0.00 H new ATOM 0 HG11 VAL A 64 2.990 0.637 -0.249 1.00 0.00 H new ATOM 0 HG12 VAL A 64 4.204 1.900 -0.562 1.00 0.00 H new ATOM 0 HG13 VAL A 64 3.071 1.417 -1.846 1.00 0.00 H new ATOM 0 HG21 VAL A 64 3.187 -1.549 -1.082 1.00 0.00 H new ATOM 0 HG22 VAL A 64 3.252 -1.011 -2.777 1.00 0.00 H new ATOM 0 HG23 VAL A 64 4.533 -2.062 -2.127 1.00 0.00 H new ATOM 963 N ASP A 65 7.898 0.339 -1.739 1.00 0.00 N ATOM 964 CA ASP A 65 9.248 -0.152 -1.499 1.00 0.00 C ATOM 965 C ASP A 65 9.286 -0.850 -0.138 1.00 0.00 C ATOM 966 O ASP A 65 8.409 -0.674 0.719 1.00 0.00 O ATOM 967 CB ASP A 65 10.253 1.016 -1.489 1.00 0.00 C ATOM 968 CG ASP A 65 11.723 0.583 -1.461 1.00 0.00 C ATOM 969 OD1 ASP A 65 12.036 -0.571 -1.824 1.00 0.00 O ATOM 970 OD2 ASP A 65 12.591 1.397 -1.047 1.00 0.00 O ATOM 0 H ASP A 65 7.716 1.206 -1.234 1.00 0.00 H new ATOM 0 HA ASP A 65 9.520 -0.847 -2.294 1.00 0.00 H new ATOM 0 HB2 ASP A 65 10.085 1.632 -2.372 1.00 0.00 H new ATOM 0 HB3 ASP A 65 10.055 1.643 -0.620 1.00 0.00 H new