USER MOD reduce.3.24.130724 H: found=0, std=0, add=434, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 435 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 49 THR OG1 : rot -131:sc= 1.16 USER MOD Set 1.2: A 51 GLN : amide:sc= -0.848! K(o=0.31!,f=2.1) USER MOD Set 2.1: A 15 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 18 GLN : amide:sc= -0.917 K(o=-0.92,f=-0.0039) USER MOD Set 3.1: A 10 GLN : amide:sc= -1.7! K(o=-1.7!,f=-0.45) USER MOD Set 3.2: A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -13:sc= 0.385 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 110:sc= 0.411 USER MOD Single : A 14 SER OG : rot 180:sc= 0.859 USER MOD Single : A 19 ASN : amide:sc= -1.31! K(o=-1.3!,f=-0.063) USER MOD Single : A 34 MET CE :methyl -132:sc= -0.109 (180deg=-0.837) USER MOD Single : A 36 LYS NZ :NH3+ -140:sc= -0.0654 (180deg=-0.336) USER MOD Single : A 37 CYS SG : rot 99:sc= -0.0268 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 68:sc= 1.28 USER MOD Single : A 50 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000591) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 ASN : amide:sc= -1.45! C(o=-1.4!,f=-6.5!) USER MOD Single : A 59 TYR OH : rot -118:sc= 0.531 USER MOD ----------------------------------------------------------------- ATOM 93 N PHE A 7 -10.101 -7.321 -0.385 1.00 0.00 N ATOM 94 CA PHE A 7 -9.047 -7.676 0.547 1.00 0.00 C ATOM 95 C PHE A 7 -8.381 -6.415 1.067 1.00 0.00 C ATOM 96 O PHE A 7 -7.688 -5.726 0.333 1.00 0.00 O ATOM 97 CB PHE A 7 -8.010 -8.566 -0.142 1.00 0.00 C ATOM 98 CG PHE A 7 -7.483 -9.663 0.739 1.00 0.00 C ATOM 99 CD1 PHE A 7 -6.428 -9.432 1.603 1.00 0.00 C ATOM 100 CD2 PHE A 7 -8.051 -10.928 0.703 1.00 0.00 C ATOM 101 CE1 PHE A 7 -5.945 -10.442 2.415 1.00 0.00 C ATOM 102 CE2 PHE A 7 -7.573 -11.941 1.512 1.00 0.00 C ATOM 103 CZ PHE A 7 -6.518 -11.696 2.369 1.00 0.00 C ATOM 0 HA PHE A 7 -9.481 -8.226 1.382 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -8.457 -9.009 -1.032 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.177 -7.948 -0.477 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.976 -8.452 1.644 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -8.877 -11.123 0.035 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -5.120 -10.249 3.085 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -8.023 -12.922 1.474 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.142 -12.486 3.003 1.00 0.00 H new ATOM 113 N SER A 8 -8.582 -6.114 2.331 1.00 0.00 N ATOM 114 CA SER A 8 -8.043 -4.893 2.896 1.00 0.00 C ATOM 115 C SER A 8 -6.849 -5.185 3.798 1.00 0.00 C ATOM 116 O SER A 8 -6.847 -6.155 4.559 1.00 0.00 O ATOM 117 CB SER A 8 -9.131 -4.161 3.682 1.00 0.00 C ATOM 118 OG SER A 8 -10.282 -3.928 2.880 1.00 0.00 O ATOM 0 H SER A 8 -9.111 -6.692 2.984 1.00 0.00 H new ATOM 0 HA SER A 8 -7.700 -4.259 2.078 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.408 -4.749 4.557 1.00 0.00 H new ATOM 0 HB3 SER A 8 -8.741 -3.211 4.047 1.00 0.00 H new ATOM 0 HG SER A 8 -10.064 -4.095 1.939 1.00 0.00 H new ATOM 124 N TYR A 9 -5.824 -4.356 3.685 1.00 0.00 N ATOM 125 CA TYR A 9 -4.696 -4.407 4.597 1.00 0.00 C ATOM 126 C TYR A 9 -4.628 -3.109 5.379 1.00 0.00 C ATOM 127 O TYR A 9 -5.143 -2.087 4.933 1.00 0.00 O ATOM 128 CB TYR A 9 -3.363 -4.574 3.867 1.00 0.00 C ATOM 129 CG TYR A 9 -3.228 -5.798 2.992 1.00 0.00 C ATOM 130 CD1 TYR A 9 -3.631 -7.055 3.418 1.00 0.00 C ATOM 131 CD2 TYR A 9 -2.658 -5.685 1.737 1.00 0.00 C ATOM 132 CE1 TYR A 9 -3.472 -8.165 2.609 1.00 0.00 C ATOM 133 CE2 TYR A 9 -2.489 -6.783 0.924 1.00 0.00 C ATOM 134 CZ TYR A 9 -2.899 -8.022 1.362 1.00 0.00 C ATOM 135 OH TYR A 9 -2.731 -9.122 0.553 1.00 0.00 O ATOM 0 H TYR A 9 -5.751 -3.636 2.966 1.00 0.00 H new ATOM 0 HA TYR A 9 -4.850 -5.268 5.247 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -3.199 -3.692 3.249 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -2.566 -4.595 4.610 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.075 -7.168 4.396 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -2.339 -4.714 1.387 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -3.794 -9.137 2.951 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.038 -6.673 -0.051 1.00 0.00 H new ATOM 0 HH TYR A 9 -2.314 -8.847 -0.290 1.00 0.00 H new ATOM 145 N GLN A 10 -3.996 -3.147 6.534 1.00 0.00 N ATOM 146 CA GLN A 10 -3.707 -1.934 7.275 1.00 0.00 C ATOM 147 C GLN A 10 -2.213 -1.668 7.212 1.00 0.00 C ATOM 148 O GLN A 10 -1.410 -2.590 7.320 1.00 0.00 O ATOM 149 CB GLN A 10 -4.162 -2.055 8.727 1.00 0.00 C ATOM 150 CG GLN A 10 -4.174 -0.723 9.454 1.00 0.00 C ATOM 151 CD GLN A 10 -4.530 -0.851 10.921 1.00 0.00 C ATOM 152 OE1 GLN A 10 -3.658 -1.026 11.772 1.00 0.00 O ATOM 153 NE2 GLN A 10 -5.817 -0.766 11.227 1.00 0.00 N ATOM 0 H GLN A 10 -3.672 -4.005 6.981 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.253 -1.103 6.827 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.162 -2.487 8.754 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.502 -2.745 9.253 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -3.193 -0.257 9.364 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.888 -0.058 8.969 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -6.508 -0.620 10.491 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -6.117 -0.846 12.199 1.00 0.00 H new ATOM 162 N ALA A 11 -1.841 -0.425 7.009 1.00 0.00 N ATOM 163 CA ALA A 11 -0.445 -0.057 6.899 1.00 0.00 C ATOM 164 C ALA A 11 0.255 -0.169 8.247 1.00 0.00 C ATOM 165 O ALA A 11 -0.179 0.417 9.239 1.00 0.00 O ATOM 166 CB ALA A 11 -0.331 1.351 6.358 1.00 0.00 C ATOM 0 H ALA A 11 -2.491 0.356 6.916 1.00 0.00 H new ATOM 0 HA ALA A 11 0.045 -0.745 6.210 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.721 1.625 6.276 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.797 1.401 5.374 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.835 2.042 7.034 1.00 0.00 H new ATOM 172 N LEU A 12 1.332 -0.942 8.262 1.00 0.00 N ATOM 173 CA LEU A 12 2.143 -1.140 9.454 1.00 0.00 C ATOM 174 C LEU A 12 2.817 0.161 9.852 1.00 0.00 C ATOM 175 O LEU A 12 2.951 0.462 11.034 1.00 0.00 O ATOM 176 CB LEU A 12 3.198 -2.217 9.199 1.00 0.00 C ATOM 177 CG LEU A 12 2.654 -3.637 9.047 1.00 0.00 C ATOM 178 CD1 LEU A 12 3.302 -4.324 7.864 1.00 0.00 C ATOM 179 CD2 LEU A 12 2.886 -4.436 10.321 1.00 0.00 C ATOM 0 H LEU A 12 1.669 -1.451 7.445 1.00 0.00 H new ATOM 0 HA LEU A 12 1.495 -1.465 10.268 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.748 -1.957 8.295 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.913 -2.205 10.022 1.00 0.00 H new ATOM 0 HG LEU A 12 1.580 -3.580 8.869 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.905 -5.335 7.768 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.088 -3.762 6.955 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.380 -4.371 8.016 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.492 -5.445 10.195 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.955 -4.487 10.529 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.377 -3.950 11.153 1.00 0.00 H new ATOM 191 N TYR A 13 3.244 0.918 8.851 1.00 0.00 N ATOM 192 CA TYR A 13 3.828 2.227 9.074 1.00 0.00 C ATOM 193 C TYR A 13 3.769 3.060 7.802 1.00 0.00 C ATOM 194 O TYR A 13 3.322 2.582 6.758 1.00 0.00 O ATOM 195 CB TYR A 13 5.260 2.132 9.627 1.00 0.00 C ATOM 196 CG TYR A 13 6.227 1.277 8.838 1.00 0.00 C ATOM 197 CD1 TYR A 13 6.166 -0.106 8.905 1.00 0.00 C ATOM 198 CD2 TYR A 13 7.226 1.855 8.066 1.00 0.00 C ATOM 199 CE1 TYR A 13 7.073 -0.895 8.224 1.00 0.00 C ATOM 200 CE2 TYR A 13 8.133 1.075 7.377 1.00 0.00 C ATOM 201 CZ TYR A 13 8.055 -0.300 7.460 1.00 0.00 C ATOM 202 OH TYR A 13 8.970 -1.082 6.786 1.00 0.00 O ATOM 0 H TYR A 13 3.195 0.642 7.870 1.00 0.00 H new ATOM 0 HA TYR A 13 3.235 2.732 9.837 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.669 3.140 9.692 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.209 1.742 10.644 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.396 -0.575 9.500 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.294 2.931 8.004 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.013 -1.971 8.290 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.901 1.539 6.775 1.00 0.00 H new ATOM 0 HH TYR A 13 8.796 -1.032 5.823 1.00 0.00 H new ATOM 212 N SER A 14 4.207 4.305 7.900 1.00 0.00 N ATOM 213 CA SER A 14 4.058 5.262 6.815 1.00 0.00 C ATOM 214 C SER A 14 5.122 5.065 5.736 1.00 0.00 C ATOM 215 O SER A 14 6.260 4.696 6.027 1.00 0.00 O ATOM 216 CB SER A 14 4.133 6.684 7.377 1.00 0.00 C ATOM 217 OG SER A 14 3.187 6.865 8.421 1.00 0.00 O ATOM 0 H SER A 14 4.672 4.679 8.727 1.00 0.00 H new ATOM 0 HA SER A 14 3.086 5.099 6.348 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.137 6.879 7.753 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.945 7.405 6.581 1.00 0.00 H new ATOM 0 HG SER A 14 3.253 7.779 8.767 1.00 0.00 H new ATOM 223 N TYR A 15 4.729 5.304 4.492 1.00 0.00 N ATOM 224 CA TYR A 15 5.641 5.258 3.361 1.00 0.00 C ATOM 225 C TYR A 15 5.291 6.344 2.359 1.00 0.00 C ATOM 226 O TYR A 15 4.118 6.608 2.093 1.00 0.00 O ATOM 227 CB TYR A 15 5.589 3.902 2.665 1.00 0.00 C ATOM 228 CG TYR A 15 6.571 3.780 1.519 1.00 0.00 C ATOM 229 CD1 TYR A 15 7.941 3.753 1.746 1.00 0.00 C ATOM 230 CD2 TYR A 15 6.124 3.696 0.208 1.00 0.00 C ATOM 231 CE1 TYR A 15 8.837 3.645 0.699 1.00 0.00 C ATOM 232 CE2 TYR A 15 7.013 3.586 -0.846 1.00 0.00 C ATOM 233 CZ TYR A 15 8.369 3.558 -0.594 1.00 0.00 C ATOM 234 OH TYR A 15 9.261 3.450 -1.639 1.00 0.00 O ATOM 0 H TYR A 15 3.768 5.535 4.240 1.00 0.00 H new ATOM 0 HA TYR A 15 6.649 5.419 3.743 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.793 3.119 3.395 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.580 3.732 2.290 1.00 0.00 H new ATOM 0 HD1 TYR A 15 8.313 3.818 2.758 1.00 0.00 H new ATOM 0 HD2 TYR A 15 5.063 3.717 0.007 1.00 0.00 H new ATOM 0 HE1 TYR A 15 9.899 3.629 0.894 1.00 0.00 H new ATOM 0 HE2 TYR A 15 6.648 3.522 -1.860 1.00 0.00 H new ATOM 0 HH TYR A 15 8.769 3.398 -2.485 1.00 0.00 H new ATOM 244 N ILE A 16 6.316 6.953 1.796 1.00 0.00 N ATOM 245 CA ILE A 16 6.138 8.002 0.812 1.00 0.00 C ATOM 246 C ILE A 16 6.525 7.488 -0.569 1.00 0.00 C ATOM 247 O ILE A 16 7.691 7.173 -0.822 1.00 0.00 O ATOM 248 CB ILE A 16 6.971 9.251 1.167 1.00 0.00 C ATOM 249 CG1 ILE A 16 6.490 9.846 2.491 1.00 0.00 C ATOM 250 CG2 ILE A 16 6.899 10.293 0.056 1.00 0.00 C ATOM 251 CD1 ILE A 16 5.014 10.192 2.507 1.00 0.00 C ATOM 0 H ILE A 16 7.290 6.736 2.006 1.00 0.00 H new ATOM 0 HA ILE A 16 5.087 8.290 0.809 1.00 0.00 H new ATOM 0 HB ILE A 16 8.012 8.947 1.274 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.696 9.137 3.293 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.067 10.746 2.705 1.00 0.00 H new ATOM 0 HG21 ILE A 16 7.495 11.162 0.333 1.00 0.00 H new ATOM 0 HG22 ILE A 16 7.288 9.866 -0.869 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.863 10.596 -0.092 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.748 10.608 3.479 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.804 10.925 1.728 1.00 0.00 H new ATOM 0 HD13 ILE A 16 4.427 9.292 2.326 1.00 0.00 H new ATOM 263 N PRO A 17 5.537 7.375 -1.465 1.00 0.00 N ATOM 264 CA PRO A 17 5.739 6.862 -2.823 1.00 0.00 C ATOM 265 C PRO A 17 6.709 7.713 -3.623 1.00 0.00 C ATOM 266 O PRO A 17 6.729 8.941 -3.502 1.00 0.00 O ATOM 267 CB PRO A 17 4.345 6.932 -3.451 1.00 0.00 C ATOM 268 CG PRO A 17 3.404 7.008 -2.305 1.00 0.00 C ATOM 269 CD PRO A 17 4.134 7.746 -1.228 1.00 0.00 C ATOM 0 HA PRO A 17 6.168 5.860 -2.812 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.248 7.804 -4.098 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.146 6.055 -4.066 1.00 0.00 H new ATOM 0 HG2 PRO A 17 2.488 7.529 -2.585 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.115 6.012 -1.970 1.00 0.00 H new ATOM 0 HD2 PRO A 17 3.983 8.823 -1.303 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.799 7.446 -0.235 1.00 0.00 H new ATOM 277 N GLN A 18 7.503 7.051 -4.447 1.00 0.00 N ATOM 278 CA GLN A 18 8.483 7.730 -5.274 1.00 0.00 C ATOM 279 C GLN A 18 7.821 8.192 -6.558 1.00 0.00 C ATOM 280 O GLN A 18 8.322 9.063 -7.268 1.00 0.00 O ATOM 281 CB GLN A 18 9.665 6.806 -5.566 1.00 0.00 C ATOM 282 CG GLN A 18 10.271 6.207 -4.305 1.00 0.00 C ATOM 283 CD GLN A 18 11.491 5.347 -4.572 1.00 0.00 C ATOM 284 OE1 GLN A 18 11.743 4.375 -3.862 1.00 0.00 O ATOM 285 NE2 GLN A 18 12.277 5.713 -5.573 1.00 0.00 N ATOM 0 H GLN A 18 7.487 6.037 -4.561 1.00 0.00 H new ATOM 0 HA GLN A 18 8.867 8.601 -4.743 1.00 0.00 H new ATOM 0 HB2 GLN A 18 9.337 6.001 -6.224 1.00 0.00 H new ATOM 0 HB3 GLN A 18 10.432 7.364 -6.103 1.00 0.00 H new ATOM 0 HG2 GLN A 18 10.546 7.013 -3.625 1.00 0.00 H new ATOM 0 HG3 GLN A 18 9.516 5.606 -3.798 1.00 0.00 H new ATOM 0 HE21 GLN A 18 12.035 6.525 -6.140 1.00 0.00 H new ATOM 0 HE22 GLN A 18 13.124 5.183 -5.777 1.00 0.00 H new ATOM 294 N ASN A 19 6.677 7.595 -6.835 1.00 0.00 N ATOM 295 CA ASN A 19 5.833 7.994 -7.945 1.00 0.00 C ATOM 296 C ASN A 19 4.411 8.200 -7.439 1.00 0.00 C ATOM 297 O ASN A 19 3.939 7.452 -6.589 1.00 0.00 O ATOM 298 CB ASN A 19 5.845 6.919 -9.035 1.00 0.00 C ATOM 299 CG ASN A 19 7.116 6.907 -9.866 1.00 0.00 C ATOM 300 OD1 ASN A 19 7.561 5.851 -10.321 1.00 0.00 O ATOM 301 ND2 ASN A 19 7.705 8.072 -10.085 1.00 0.00 N ATOM 0 H ASN A 19 6.305 6.815 -6.293 1.00 0.00 H new ATOM 0 HA ASN A 19 6.212 8.923 -8.370 1.00 0.00 H new ATOM 0 HB2 ASN A 19 5.716 5.941 -8.570 1.00 0.00 H new ATOM 0 HB3 ASN A 19 4.991 7.074 -9.695 1.00 0.00 H new ATOM 0 HD21 ASN A 19 8.556 8.116 -10.646 1.00 0.00 H new ATOM 0 HD22 ASN A 19 7.308 8.926 -9.693 1.00 0.00 H new ATOM 308 N ASP A 20 3.726 9.207 -7.964 1.00 0.00 N ATOM 309 CA ASP A 20 2.346 9.486 -7.559 1.00 0.00 C ATOM 310 C ASP A 20 1.394 8.485 -8.194 1.00 0.00 C ATOM 311 O ASP A 20 0.182 8.527 -7.977 1.00 0.00 O ATOM 312 CB ASP A 20 1.942 10.913 -7.935 1.00 0.00 C ATOM 313 CG ASP A 20 2.342 11.276 -9.344 1.00 0.00 C ATOM 314 OD1 ASP A 20 1.745 10.740 -10.300 1.00 0.00 O ATOM 315 OD2 ASP A 20 3.281 12.079 -9.501 1.00 0.00 O ATOM 0 H ASP A 20 4.097 9.844 -8.669 1.00 0.00 H new ATOM 0 HA ASP A 20 2.286 9.389 -6.475 1.00 0.00 H new ATOM 0 HB2 ASP A 20 0.863 11.021 -7.828 1.00 0.00 H new ATOM 0 HB3 ASP A 20 2.403 11.613 -7.238 1.00 0.00 H new ATOM 320 N ASP A 21 1.958 7.598 -9.000 1.00 0.00 N ATOM 321 CA ASP A 21 1.225 6.462 -9.537 1.00 0.00 C ATOM 322 C ASP A 21 1.063 5.403 -8.448 1.00 0.00 C ATOM 323 O ASP A 21 0.266 4.471 -8.568 1.00 0.00 O ATOM 324 CB ASP A 21 1.972 5.888 -10.744 1.00 0.00 C ATOM 325 CG ASP A 21 1.265 4.707 -11.371 1.00 0.00 C ATOM 326 OD1 ASP A 21 0.123 4.876 -11.844 1.00 0.00 O ATOM 327 OD2 ASP A 21 1.856 3.607 -11.414 1.00 0.00 O ATOM 0 H ASP A 21 2.932 7.645 -9.299 1.00 0.00 H new ATOM 0 HA ASP A 21 0.236 6.783 -9.865 1.00 0.00 H new ATOM 0 HB2 ASP A 21 2.095 6.670 -11.493 1.00 0.00 H new ATOM 0 HB3 ASP A 21 2.972 5.583 -10.434 1.00 0.00 H new ATOM 332 N GLU A 22 1.826 5.572 -7.377 1.00 0.00 N ATOM 333 CA GLU A 22 1.777 4.680 -6.232 1.00 0.00 C ATOM 334 C GLU A 22 0.829 5.231 -5.171 1.00 0.00 C ATOM 335 O GLU A 22 0.348 6.362 -5.276 1.00 0.00 O ATOM 336 CB GLU A 22 3.181 4.510 -5.651 1.00 0.00 C ATOM 337 CG GLU A 22 4.134 3.785 -6.582 1.00 0.00 C ATOM 338 CD GLU A 22 5.592 4.014 -6.230 1.00 0.00 C ATOM 339 OE1 GLU A 22 5.944 5.130 -5.801 1.00 0.00 O ATOM 340 OE2 GLU A 22 6.399 3.074 -6.396 1.00 0.00 O ATOM 0 H GLU A 22 2.497 6.334 -7.280 1.00 0.00 H new ATOM 0 HA GLU A 22 1.405 3.708 -6.555 1.00 0.00 H new ATOM 0 HB2 GLU A 22 3.591 5.493 -5.417 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.114 3.961 -4.712 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.922 2.716 -6.551 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.956 4.116 -7.605 1.00 0.00 H new ATOM 347 N LEU A 23 0.555 4.424 -4.160 1.00 0.00 N ATOM 348 CA LEU A 23 -0.375 4.800 -3.110 1.00 0.00 C ATOM 349 C LEU A 23 0.383 5.250 -1.866 1.00 0.00 C ATOM 350 O LEU A 23 1.379 4.639 -1.476 1.00 0.00 O ATOM 351 CB LEU A 23 -1.303 3.616 -2.786 1.00 0.00 C ATOM 352 CG LEU A 23 -2.682 3.988 -2.222 1.00 0.00 C ATOM 353 CD1 LEU A 23 -2.586 4.405 -0.769 1.00 0.00 C ATOM 354 CD2 LEU A 23 -3.298 5.096 -3.052 1.00 0.00 C ATOM 0 H LEU A 23 0.967 3.498 -4.044 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.984 5.635 -3.456 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.448 3.032 -3.695 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.799 2.969 -2.068 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.322 3.107 -2.273 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.578 4.662 -0.398 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.181 3.582 -0.180 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.930 5.271 -0.682 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.276 5.354 -2.646 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.651 5.973 -3.026 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.411 4.759 -4.082 1.00 0.00 H new ATOM 366 N GLU A 24 -0.104 6.317 -1.247 1.00 0.00 N ATOM 367 CA GLU A 24 0.506 6.857 -0.045 1.00 0.00 C ATOM 368 C GLU A 24 0.160 6.007 1.158 1.00 0.00 C ATOM 369 O GLU A 24 -1.008 5.886 1.523 1.00 0.00 O ATOM 370 CB GLU A 24 0.028 8.280 0.210 1.00 0.00 C ATOM 371 CG GLU A 24 1.049 9.333 -0.146 1.00 0.00 C ATOM 372 CD GLU A 24 0.629 10.707 0.331 1.00 0.00 C ATOM 373 OE1 GLU A 24 0.771 10.986 1.537 1.00 0.00 O ATOM 374 OE2 GLU A 24 0.137 11.509 -0.491 1.00 0.00 O ATOM 0 H GLU A 24 -0.928 6.828 -1.563 1.00 0.00 H new ATOM 0 HA GLU A 24 1.585 6.856 -0.196 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -0.881 8.458 -0.365 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -0.236 8.383 1.263 1.00 0.00 H new ATOM 0 HG2 GLU A 24 2.010 9.072 0.298 1.00 0.00 H new ATOM 0 HG3 GLU A 24 1.191 9.351 -1.227 1.00 0.00 H new ATOM 381 N LEU A 25 1.168 5.431 1.775 1.00 0.00 N ATOM 382 CA LEU A 25 0.943 4.589 2.927 1.00 0.00 C ATOM 383 C LEU A 25 1.245 5.365 4.190 1.00 0.00 C ATOM 384 O LEU A 25 2.251 6.058 4.277 1.00 0.00 O ATOM 385 CB LEU A 25 1.809 3.336 2.849 1.00 0.00 C ATOM 386 CG LEU A 25 1.601 2.500 1.586 1.00 0.00 C ATOM 387 CD1 LEU A 25 2.621 1.381 1.517 1.00 0.00 C ATOM 388 CD2 LEU A 25 0.185 1.944 1.544 1.00 0.00 C ATOM 0 H LEU A 25 2.145 5.530 1.500 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.102 4.279 2.943 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.857 3.630 2.907 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.604 2.713 3.720 1.00 0.00 H new ATOM 0 HG LEU A 25 1.741 3.143 0.717 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.458 0.796 0.612 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.625 1.805 1.500 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.514 0.737 2.390 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.054 1.351 0.639 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.015 1.315 2.418 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.529 2.767 1.546 1.00 0.00 H new ATOM 400 N ARG A 26 0.359 5.274 5.151 1.00 0.00 N ATOM 401 CA ARG A 26 0.548 5.947 6.419 1.00 0.00 C ATOM 402 C ARG A 26 0.206 5.002 7.549 1.00 0.00 C ATOM 403 O ARG A 26 -0.719 4.203 7.435 1.00 0.00 O ATOM 404 CB ARG A 26 -0.303 7.215 6.480 1.00 0.00 C ATOM 405 CG ARG A 26 0.130 8.262 5.473 1.00 0.00 C ATOM 406 CD ARG A 26 -0.792 9.460 5.487 1.00 0.00 C ATOM 407 NE ARG A 26 -0.496 10.383 4.390 1.00 0.00 N ATOM 408 CZ ARG A 26 -0.761 11.684 4.416 1.00 0.00 C ATOM 409 NH1 ARG A 26 -1.263 12.249 5.507 1.00 0.00 N ATOM 410 NH2 ARG A 26 -0.489 12.425 3.355 1.00 0.00 N ATOM 0 H ARG A 26 -0.506 4.738 5.081 1.00 0.00 H new ATOM 0 HA ARG A 26 1.592 6.244 6.520 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.347 6.956 6.302 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.246 7.637 7.483 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.148 8.583 5.695 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.144 7.824 4.475 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -1.826 9.124 5.411 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -0.695 9.983 6.439 1.00 0.00 H new ATOM 0 HE ARG A 26 -0.058 10.002 3.551 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -1.449 11.683 6.335 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -1.463 13.249 5.517 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -0.079 11.996 2.525 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -0.689 13.425 3.366 1.00 0.00 H new ATOM 424 N ASP A 27 0.982 5.089 8.620 1.00 0.00 N ATOM 425 CA ASP A 27 0.867 4.179 9.757 1.00 0.00 C ATOM 426 C ASP A 27 -0.573 4.079 10.248 1.00 0.00 C ATOM 427 O ASP A 27 -1.093 5.004 10.872 1.00 0.00 O ATOM 428 CB ASP A 27 1.769 4.656 10.897 1.00 0.00 C ATOM 429 CG ASP A 27 2.035 3.576 11.932 1.00 0.00 C ATOM 430 OD1 ASP A 27 1.076 3.074 12.559 1.00 0.00 O ATOM 431 OD2 ASP A 27 3.218 3.243 12.142 1.00 0.00 O ATOM 0 H ASP A 27 1.712 5.793 8.728 1.00 0.00 H new ATOM 0 HA ASP A 27 1.182 3.189 9.428 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.718 4.998 10.484 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.306 5.514 11.385 1.00 0.00 H new ATOM 436 N GLY A 28 -1.210 2.955 9.949 1.00 0.00 N ATOM 437 CA GLY A 28 -2.561 2.715 10.409 1.00 0.00 C ATOM 438 C GLY A 28 -3.621 2.928 9.340 1.00 0.00 C ATOM 439 O GLY A 28 -4.797 2.657 9.581 1.00 0.00 O ATOM 0 H GLY A 28 -0.810 2.200 9.391 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.632 1.692 10.779 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.770 3.374 11.251 1.00 0.00 H new ATOM 443 N ASP A 29 -3.226 3.407 8.166 1.00 0.00 N ATOM 444 CA ASP A 29 -4.177 3.582 7.065 1.00 0.00 C ATOM 445 C ASP A 29 -4.510 2.236 6.436 1.00 0.00 C ATOM 446 O ASP A 29 -3.647 1.370 6.315 1.00 0.00 O ATOM 447 CB ASP A 29 -3.626 4.529 5.993 1.00 0.00 C ATOM 448 CG ASP A 29 -4.627 4.776 4.873 1.00 0.00 C ATOM 449 OD1 ASP A 29 -5.837 4.895 5.169 1.00 0.00 O ATOM 450 OD2 ASP A 29 -4.212 4.862 3.698 1.00 0.00 O ATOM 0 H ASP A 29 -2.267 3.679 7.949 1.00 0.00 H new ATOM 0 HA ASP A 29 -5.083 4.024 7.479 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -3.358 5.480 6.454 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -2.712 4.108 5.574 1.00 0.00 H new ATOM 455 N ILE A 30 -5.763 2.053 6.060 1.00 0.00 N ATOM 456 CA ILE A 30 -6.192 0.813 5.436 1.00 0.00 C ATOM 457 C ILE A 30 -6.241 0.965 3.924 1.00 0.00 C ATOM 458 O ILE A 30 -6.716 1.968 3.403 1.00 0.00 O ATOM 459 CB ILE A 30 -7.576 0.346 5.956 1.00 0.00 C ATOM 460 CG1 ILE A 30 -7.455 -0.192 7.381 1.00 0.00 C ATOM 461 CG2 ILE A 30 -8.184 -0.710 5.043 1.00 0.00 C ATOM 462 CD1 ILE A 30 -7.390 0.879 8.445 1.00 0.00 C ATOM 0 H ILE A 30 -6.502 2.747 6.176 1.00 0.00 H new ATOM 0 HA ILE A 30 -5.458 0.053 5.704 1.00 0.00 H new ATOM 0 HB ILE A 30 -8.240 1.210 5.959 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -8.307 -0.840 7.586 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -6.560 -0.810 7.449 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -9.154 -1.016 5.436 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -8.312 -0.296 4.043 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -7.522 -1.575 4.996 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -7.305 0.412 9.426 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.522 1.514 8.269 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -8.296 1.484 8.408 1.00 0.00 H new ATOM 474 N VAL A 31 -5.736 -0.034 3.231 1.00 0.00 N ATOM 475 CA VAL A 31 -5.787 -0.066 1.780 1.00 0.00 C ATOM 476 C VAL A 31 -6.346 -1.396 1.301 1.00 0.00 C ATOM 477 O VAL A 31 -5.845 -2.460 1.667 1.00 0.00 O ATOM 478 CB VAL A 31 -4.400 0.170 1.143 1.00 0.00 C ATOM 479 CG1 VAL A 31 -4.431 -0.128 -0.351 1.00 0.00 C ATOM 480 CG2 VAL A 31 -3.947 1.600 1.372 1.00 0.00 C ATOM 0 H VAL A 31 -5.281 -0.844 3.652 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.443 0.746 1.465 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.692 -0.508 1.619 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.443 0.046 -0.777 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.717 -1.168 -0.509 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.156 0.525 -0.837 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -2.968 1.749 0.917 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.665 2.286 0.922 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -3.882 1.794 2.443 1.00 0.00 H new ATOM 490 N ASP A 32 -7.394 -1.330 0.497 1.00 0.00 N ATOM 491 CA ASP A 32 -7.985 -2.526 -0.086 1.00 0.00 C ATOM 492 C ASP A 32 -7.265 -2.871 -1.374 1.00 0.00 C ATOM 493 O ASP A 32 -7.251 -2.074 -2.310 1.00 0.00 O ATOM 494 CB ASP A 32 -9.463 -2.311 -0.388 1.00 0.00 C ATOM 495 CG ASP A 32 -10.159 -3.594 -0.811 1.00 0.00 C ATOM 496 OD1 ASP A 32 -10.030 -3.986 -1.988 1.00 0.00 O ATOM 497 OD2 ASP A 32 -10.844 -4.208 0.038 1.00 0.00 O ATOM 0 H ASP A 32 -7.855 -0.460 0.232 1.00 0.00 H new ATOM 0 HA ASP A 32 -7.887 -3.340 0.632 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -9.957 -1.907 0.496 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -9.565 -1.567 -1.178 1.00 0.00 H new ATOM 502 N VAL A 33 -6.670 -4.043 -1.415 1.00 0.00 N ATOM 503 CA VAL A 33 -5.930 -4.477 -2.581 1.00 0.00 C ATOM 504 C VAL A 33 -6.844 -5.192 -3.574 1.00 0.00 C ATOM 505 O VAL A 33 -7.501 -6.183 -3.251 1.00 0.00 O ATOM 506 CB VAL A 33 -4.733 -5.379 -2.193 1.00 0.00 C ATOM 507 CG1 VAL A 33 -5.147 -6.508 -1.267 1.00 0.00 C ATOM 508 CG2 VAL A 33 -4.052 -5.925 -3.433 1.00 0.00 C ATOM 0 H VAL A 33 -6.684 -4.717 -0.649 1.00 0.00 H new ATOM 0 HA VAL A 33 -5.530 -3.585 -3.063 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.022 -4.758 -1.647 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -4.276 -7.115 -1.021 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -5.569 -6.092 -0.352 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.894 -7.129 -1.762 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.213 -6.556 -3.139 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.765 -6.514 -4.010 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.687 -5.098 -4.042 1.00 0.00 H new ATOM 518 N MET A 34 -6.860 -4.678 -4.794 1.00 0.00 N ATOM 519 CA MET A 34 -7.704 -5.212 -5.848 1.00 0.00 C ATOM 520 C MET A 34 -6.901 -6.121 -6.771 1.00 0.00 C ATOM 521 O MET A 34 -7.416 -7.114 -7.283 1.00 0.00 O ATOM 522 CB MET A 34 -8.331 -4.081 -6.661 1.00 0.00 C ATOM 523 CG MET A 34 -7.324 -3.245 -7.427 1.00 0.00 C ATOM 524 SD MET A 34 -8.052 -2.447 -8.869 1.00 0.00 S ATOM 525 CE MET A 34 -8.289 -3.877 -9.924 1.00 0.00 C ATOM 0 H MET A 34 -6.290 -3.882 -5.079 1.00 0.00 H new ATOM 0 HA MET A 34 -8.498 -5.794 -5.379 1.00 0.00 H new ATOM 0 HB2 MET A 34 -9.047 -4.506 -7.365 1.00 0.00 H new ATOM 0 HB3 MET A 34 -8.892 -3.431 -5.989 1.00 0.00 H new ATOM 0 HG2 MET A 34 -6.908 -2.485 -6.765 1.00 0.00 H new ATOM 0 HG3 MET A 34 -6.496 -3.879 -7.745 1.00 0.00 H new ATOM 0 HE1 MET A 34 -7.906 -3.661 -10.921 1.00 0.00 H new ATOM 0 HE2 MET A 34 -7.753 -4.730 -9.507 1.00 0.00 H new ATOM 0 HE3 MET A 34 -9.352 -4.111 -9.986 1.00 0.00 H new ATOM 535 N GLU A 35 -5.637 -5.773 -6.987 1.00 0.00 N ATOM 536 CA GLU A 35 -4.780 -6.542 -7.868 1.00 0.00 C ATOM 537 C GLU A 35 -3.451 -6.810 -7.194 1.00 0.00 C ATOM 538 O GLU A 35 -2.890 -5.942 -6.531 1.00 0.00 O ATOM 539 CB GLU A 35 -4.583 -5.810 -9.187 1.00 0.00 C ATOM 540 CG GLU A 35 -3.889 -6.649 -10.239 1.00 0.00 C ATOM 541 CD GLU A 35 -3.692 -5.899 -11.537 1.00 0.00 C ATOM 542 OE1 GLU A 35 -4.657 -5.814 -12.325 1.00 0.00 O ATOM 543 OE2 GLU A 35 -2.576 -5.397 -11.780 1.00 0.00 O ATOM 0 H GLU A 35 -5.187 -4.962 -6.562 1.00 0.00 H new ATOM 0 HA GLU A 35 -5.257 -7.499 -8.081 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -5.554 -5.493 -9.567 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -4.000 -4.906 -9.010 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -2.920 -6.974 -9.860 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -4.475 -7.548 -10.428 1.00 0.00 H new ATOM 550 N LYS A 36 -2.963 -8.019 -7.355 1.00 0.00 N ATOM 551 CA LYS A 36 -1.775 -8.464 -6.649 1.00 0.00 C ATOM 552 C LYS A 36 -0.659 -8.843 -7.612 1.00 0.00 C ATOM 553 O LYS A 36 -0.833 -9.701 -8.478 1.00 0.00 O ATOM 554 CB LYS A 36 -2.126 -9.655 -5.761 1.00 0.00 C ATOM 555 CG LYS A 36 -3.212 -9.346 -4.745 1.00 0.00 C ATOM 556 CD LYS A 36 -3.649 -10.592 -3.998 1.00 0.00 C ATOM 557 CE LYS A 36 -4.305 -11.608 -4.923 1.00 0.00 C ATOM 558 NZ LYS A 36 -5.441 -11.020 -5.687 1.00 0.00 N ATOM 0 H LYS A 36 -3.372 -8.720 -7.973 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.415 -7.638 -6.035 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -2.451 -10.485 -6.389 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -1.230 -9.985 -5.236 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -2.846 -8.605 -4.035 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -4.070 -8.905 -5.252 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -2.785 -11.047 -3.514 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -4.348 -10.316 -3.209 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -3.562 -11.995 -5.620 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -4.663 -12.454 -4.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -6.218 -11.709 -5.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -5.773 -10.159 -5.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -5.126 -10.781 -6.649 1.00 0.00 H new ATOM 572 N CYS A 37 0.479 -8.190 -7.466 1.00 0.00 N ATOM 573 CA CYS A 37 1.658 -8.539 -8.235 1.00 0.00 C ATOM 574 C CYS A 37 2.452 -9.589 -7.477 1.00 0.00 C ATOM 575 O CYS A 37 2.576 -9.518 -6.254 1.00 0.00 O ATOM 576 CB CYS A 37 2.533 -7.307 -8.446 1.00 0.00 C ATOM 577 SG CYS A 37 1.618 -5.829 -8.944 1.00 0.00 S ATOM 0 H CYS A 37 0.611 -7.412 -6.819 1.00 0.00 H new ATOM 0 HA CYS A 37 1.350 -8.928 -9.205 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.071 -7.094 -7.522 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.281 -7.532 -9.206 1.00 0.00 H new ATOM 0 HG CYS A 37 1.418 -5.072 -7.906 1.00 0.00 H new ATOM 583 N ASP A 38 2.999 -10.555 -8.202 1.00 0.00 N ATOM 584 CA ASP A 38 3.785 -11.618 -7.584 1.00 0.00 C ATOM 585 C ASP A 38 5.099 -11.065 -7.053 1.00 0.00 C ATOM 586 O ASP A 38 5.811 -11.739 -6.308 1.00 0.00 O ATOM 587 CB ASP A 38 4.066 -12.748 -8.580 1.00 0.00 C ATOM 588 CG ASP A 38 5.027 -12.342 -9.678 1.00 0.00 C ATOM 589 OD1 ASP A 38 4.563 -11.839 -10.722 1.00 0.00 O ATOM 590 OD2 ASP A 38 6.250 -12.532 -9.508 1.00 0.00 O ATOM 0 H ASP A 38 2.914 -10.626 -9.216 1.00 0.00 H new ATOM 0 HA ASP A 38 3.204 -12.023 -6.756 1.00 0.00 H new ATOM 0 HB2 ASP A 38 4.476 -13.604 -8.044 1.00 0.00 H new ATOM 0 HB3 ASP A 38 3.127 -13.072 -9.028 1.00 0.00 H new ATOM 595 N ASP A 39 5.402 -9.823 -7.426 1.00 0.00 N ATOM 596 CA ASP A 39 6.643 -9.181 -7.013 1.00 0.00 C ATOM 597 C ASP A 39 6.528 -8.645 -5.587 1.00 0.00 C ATOM 598 O ASP A 39 7.520 -8.234 -4.986 1.00 0.00 O ATOM 599 CB ASP A 39 6.992 -8.046 -7.981 1.00 0.00 C ATOM 600 CG ASP A 39 8.403 -7.519 -7.789 1.00 0.00 C ATOM 601 OD1 ASP A 39 9.360 -8.299 -7.966 1.00 0.00 O ATOM 602 OD2 ASP A 39 8.566 -6.319 -7.484 1.00 0.00 O ATOM 0 H ASP A 39 4.803 -9.243 -8.014 1.00 0.00 H new ATOM 0 HA ASP A 39 7.441 -9.924 -7.034 1.00 0.00 H new ATOM 0 HB2 ASP A 39 6.878 -8.401 -9.005 1.00 0.00 H new ATOM 0 HB3 ASP A 39 6.283 -7.229 -7.846 1.00 0.00 H new ATOM 607 N GLY A 40 5.315 -8.659 -5.041 1.00 0.00 N ATOM 608 CA GLY A 40 5.143 -8.347 -3.635 1.00 0.00 C ATOM 609 C GLY A 40 4.378 -7.065 -3.411 1.00 0.00 C ATOM 610 O GLY A 40 3.710 -6.902 -2.390 1.00 0.00 O ATOM 0 H GLY A 40 4.455 -8.879 -5.543 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.618 -9.168 -3.147 1.00 0.00 H new ATOM 0 HA3 GLY A 40 6.122 -8.268 -3.162 1.00 0.00 H new ATOM 614 N TRP A 41 4.478 -6.145 -4.352 1.00 0.00 N ATOM 615 CA TRP A 41 3.747 -4.897 -4.249 1.00 0.00 C ATOM 616 C TRP A 41 2.373 -5.083 -4.877 1.00 0.00 C ATOM 617 O TRP A 41 2.236 -5.783 -5.877 1.00 0.00 O ATOM 618 CB TRP A 41 4.501 -3.749 -4.928 1.00 0.00 C ATOM 619 CG TRP A 41 6.001 -3.854 -4.864 1.00 0.00 C ATOM 620 CD1 TRP A 41 6.853 -3.598 -5.895 1.00 0.00 C ATOM 621 CD2 TRP A 41 6.834 -4.247 -3.746 1.00 0.00 C ATOM 622 NE1 TRP A 41 8.150 -3.793 -5.504 1.00 0.00 N ATOM 623 CE2 TRP A 41 8.168 -4.194 -4.197 1.00 0.00 C ATOM 624 CE3 TRP A 41 6.596 -4.636 -2.411 1.00 0.00 C ATOM 625 CZ2 TRP A 41 9.250 -4.510 -3.380 1.00 0.00 C ATOM 626 CZ3 TRP A 41 7.677 -4.951 -1.610 1.00 0.00 C ATOM 627 CH2 TRP A 41 8.985 -4.885 -2.096 1.00 0.00 C ATOM 0 H TRP A 41 5.053 -6.237 -5.189 1.00 0.00 H new ATOM 0 HA TRP A 41 3.641 -4.632 -3.197 1.00 0.00 H new ATOM 0 HB2 TRP A 41 4.198 -3.703 -5.974 1.00 0.00 H new ATOM 0 HB3 TRP A 41 4.197 -2.810 -4.466 1.00 0.00 H new ATOM 0 HD1 TRP A 41 6.548 -3.285 -6.883 1.00 0.00 H new ATOM 0 HE1 TRP A 41 8.972 -3.660 -6.093 1.00 0.00 H new ATOM 0 HE3 TRP A 41 5.589 -4.687 -2.023 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 10.263 -4.460 -3.750 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 7.507 -5.254 -0.587 1.00 0.00 H new ATOM 0 HH2 TRP A 41 9.805 -5.137 -1.440 1.00 0.00 H new ATOM 638 N PHE A 42 1.360 -4.477 -4.290 1.00 0.00 N ATOM 639 CA PHE A 42 -0.008 -4.743 -4.680 1.00 0.00 C ATOM 640 C PHE A 42 -0.707 -3.464 -5.133 1.00 0.00 C ATOM 641 O PHE A 42 -0.207 -2.368 -4.919 1.00 0.00 O ATOM 642 CB PHE A 42 -0.756 -5.367 -3.506 1.00 0.00 C ATOM 643 CG PHE A 42 -0.137 -6.637 -2.984 1.00 0.00 C ATOM 644 CD1 PHE A 42 0.344 -7.609 -3.850 1.00 0.00 C ATOM 645 CD2 PHE A 42 -0.044 -6.858 -1.621 1.00 0.00 C ATOM 646 CE1 PHE A 42 0.903 -8.775 -3.364 1.00 0.00 C ATOM 647 CE2 PHE A 42 0.514 -8.021 -1.128 1.00 0.00 C ATOM 648 CZ PHE A 42 0.989 -8.980 -2.001 1.00 0.00 C ATOM 0 H PHE A 42 1.461 -3.795 -3.538 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.005 -5.437 -5.521 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -0.807 -4.641 -2.695 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -1.781 -5.575 -3.812 1.00 0.00 H new ATOM 0 HD1 PHE A 42 0.281 -7.452 -4.917 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.413 -6.111 -0.934 1.00 0.00 H new ATOM 0 HE1 PHE A 42 1.272 -9.525 -4.048 1.00 0.00 H new ATOM 0 HE2 PHE A 42 0.579 -8.180 -0.062 1.00 0.00 H new ATOM 0 HZ PHE A 42 1.427 -9.890 -1.618 1.00 0.00 H new ATOM 658 N VAL A 43 -1.851 -3.621 -5.778 1.00 0.00 N ATOM 659 CA VAL A 43 -2.644 -2.491 -6.241 1.00 0.00 C ATOM 660 C VAL A 43 -3.931 -2.375 -5.443 1.00 0.00 C ATOM 661 O VAL A 43 -4.638 -3.362 -5.259 1.00 0.00 O ATOM 662 CB VAL A 43 -2.982 -2.630 -7.742 1.00 0.00 C ATOM 663 CG1 VAL A 43 -4.268 -1.900 -8.103 1.00 0.00 C ATOM 664 CG2 VAL A 43 -1.854 -2.063 -8.555 1.00 0.00 C ATOM 0 H VAL A 43 -2.256 -4.531 -5.996 1.00 0.00 H new ATOM 0 HA VAL A 43 -2.049 -1.590 -6.095 1.00 0.00 H new ATOM 0 HB VAL A 43 -3.122 -3.689 -7.958 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.470 -2.023 -9.167 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -5.095 -2.314 -7.527 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -4.161 -0.840 -7.874 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -2.086 -2.158 -9.616 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -1.719 -1.010 -8.306 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.936 -2.608 -8.334 1.00 0.00 H new ATOM 674 N GLY A 44 -4.239 -1.171 -4.989 1.00 0.00 N ATOM 675 CA GLY A 44 -5.449 -0.963 -4.216 1.00 0.00 C ATOM 676 C GLY A 44 -5.775 0.501 -4.007 1.00 0.00 C ATOM 677 O GLY A 44 -5.276 1.368 -4.728 1.00 0.00 O ATOM 0 H GLY A 44 -3.676 -0.334 -5.140 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.284 -1.447 -4.722 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -5.341 -1.447 -3.246 1.00 0.00 H new ATOM 681 N THR A 45 -6.615 0.775 -3.019 1.00 0.00 N ATOM 682 CA THR A 45 -7.097 2.119 -2.767 1.00 0.00 C ATOM 683 C THR A 45 -6.994 2.467 -1.289 1.00 0.00 C ATOM 684 O THR A 45 -7.267 1.632 -0.425 1.00 0.00 O ATOM 685 CB THR A 45 -8.557 2.255 -3.230 1.00 0.00 C ATOM 686 OG1 THR A 45 -8.637 1.987 -4.633 1.00 0.00 O ATOM 687 CG2 THR A 45 -9.112 3.641 -2.943 1.00 0.00 C ATOM 0 H THR A 45 -6.978 0.073 -2.374 1.00 0.00 H new ATOM 0 HA THR A 45 -6.473 2.812 -3.331 1.00 0.00 H new ATOM 0 HB THR A 45 -9.156 1.534 -2.674 1.00 0.00 H new ATOM 0 HG1 THR A 45 -9.567 2.072 -4.930 1.00 0.00 H new ATOM 0 HG21 THR A 45 -10.146 3.697 -3.285 1.00 0.00 H new ATOM 0 HG22 THR A 45 -9.073 3.834 -1.871 1.00 0.00 H new ATOM 0 HG23 THR A 45 -8.516 4.388 -3.467 1.00 0.00 H new ATOM 695 N SER A 46 -6.604 3.701 -1.013 1.00 0.00 N ATOM 696 CA SER A 46 -6.464 4.179 0.351 1.00 0.00 C ATOM 697 C SER A 46 -7.839 4.416 0.960 1.00 0.00 C ATOM 698 O SER A 46 -8.694 5.035 0.341 1.00 0.00 O ATOM 699 CB SER A 46 -5.660 5.480 0.371 1.00 0.00 C ATOM 700 OG SER A 46 -5.582 6.019 1.684 1.00 0.00 O ATOM 0 H SER A 46 -6.377 4.395 -1.725 1.00 0.00 H new ATOM 0 HA SER A 46 -5.937 3.426 0.936 1.00 0.00 H new ATOM 0 HB2 SER A 46 -4.655 5.295 -0.009 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.124 6.207 -0.296 1.00 0.00 H new ATOM 0 HG SER A 46 -5.035 5.432 2.247 1.00 0.00 H new ATOM 706 N ARG A 47 -8.059 3.893 2.151 1.00 0.00 N ATOM 707 CA ARG A 47 -9.311 4.102 2.863 1.00 0.00 C ATOM 708 C ARG A 47 -9.409 5.540 3.373 1.00 0.00 C ATOM 709 O ARG A 47 -10.500 6.086 3.523 1.00 0.00 O ATOM 710 CB ARG A 47 -9.403 3.122 4.032 1.00 0.00 C ATOM 711 CG ARG A 47 -10.740 3.118 4.743 1.00 0.00 C ATOM 712 CD ARG A 47 -10.642 2.376 6.060 1.00 0.00 C ATOM 713 NE ARG A 47 -11.955 2.125 6.656 1.00 0.00 N ATOM 714 CZ ARG A 47 -12.145 1.760 7.925 1.00 0.00 C ATOM 715 NH1 ARG A 47 -11.115 1.647 8.756 1.00 0.00 N ATOM 716 NH2 ARG A 47 -13.374 1.513 8.364 1.00 0.00 N ATOM 0 H ARG A 47 -7.383 3.316 2.651 1.00 0.00 H new ATOM 0 HA ARG A 47 -10.140 3.927 2.177 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -9.198 2.117 3.664 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -8.622 3.362 4.754 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -11.067 4.143 4.920 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -11.493 2.648 4.110 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -10.130 1.427 5.902 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -10.034 2.954 6.756 1.00 0.00 H new ATOM 0 HE ARG A 47 -12.777 2.236 6.063 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -10.170 1.840 8.425 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -11.270 1.367 9.725 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -14.169 1.603 7.731 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -13.523 1.234 9.334 1.00 0.00 H new ATOM 730 N ARG A 48 -8.257 6.143 3.638 1.00 0.00 N ATOM 731 CA ARG A 48 -8.209 7.481 4.217 1.00 0.00 C ATOM 732 C ARG A 48 -8.427 8.565 3.164 1.00 0.00 C ATOM 733 O ARG A 48 -9.233 9.475 3.354 1.00 0.00 O ATOM 734 CB ARG A 48 -6.854 7.699 4.886 1.00 0.00 C ATOM 735 CG ARG A 48 -6.758 8.973 5.696 1.00 0.00 C ATOM 736 CD ARG A 48 -5.313 9.269 6.033 1.00 0.00 C ATOM 737 NE ARG A 48 -5.178 10.411 6.931 1.00 0.00 N ATOM 738 CZ ARG A 48 -4.657 11.584 6.585 1.00 0.00 C ATOM 739 NH1 ARG A 48 -4.250 11.802 5.342 1.00 0.00 N ATOM 740 NH2 ARG A 48 -4.550 12.548 7.490 1.00 0.00 N ATOM 0 H ARG A 48 -7.343 5.727 3.461 1.00 0.00 H new ATOM 0 HA ARG A 48 -9.013 7.554 4.949 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -6.643 6.851 5.538 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -6.080 7.711 4.118 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -7.186 9.803 5.134 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -7.340 8.875 6.612 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -4.862 8.391 6.495 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -4.760 9.465 5.114 1.00 0.00 H new ATOM 0 HE ARG A 48 -5.506 10.302 7.891 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -4.335 11.066 4.641 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -3.852 12.706 5.087 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -4.867 12.387 8.446 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -4.151 13.450 7.230 1.00 0.00 H new ATOM 754 N THR A 49 -7.701 8.475 2.060 1.00 0.00 N ATOM 755 CA THR A 49 -7.734 9.517 1.043 1.00 0.00 C ATOM 756 C THR A 49 -8.398 9.027 -0.251 1.00 0.00 C ATOM 757 O THR A 49 -8.635 9.801 -1.180 1.00 0.00 O ATOM 758 CB THR A 49 -6.306 10.077 0.790 1.00 0.00 C ATOM 759 OG1 THR A 49 -6.208 10.735 -0.479 1.00 0.00 O ATOM 760 CG2 THR A 49 -5.257 8.982 0.889 1.00 0.00 C ATOM 0 H THR A 49 -7.083 7.693 1.845 1.00 0.00 H new ATOM 0 HA THR A 49 -8.351 10.335 1.416 1.00 0.00 H new ATOM 0 HB THR A 49 -6.116 10.814 1.570 1.00 0.00 H new ATOM 0 HG1 THR A 49 -5.422 10.402 -0.960 1.00 0.00 H new ATOM 0 HG21 THR A 49 -4.270 9.406 0.707 1.00 0.00 H new ATOM 0 HG22 THR A 49 -5.284 8.541 1.885 1.00 0.00 H new ATOM 0 HG23 THR A 49 -5.464 8.212 0.146 1.00 0.00 H new ATOM 768 N LYS A 50 -8.716 7.731 -0.284 1.00 0.00 N ATOM 769 CA LYS A 50 -9.496 7.126 -1.369 1.00 0.00 C ATOM 770 C LYS A 50 -8.796 7.265 -2.713 1.00 0.00 C ATOM 771 O LYS A 50 -9.437 7.431 -3.748 1.00 0.00 O ATOM 772 CB LYS A 50 -10.908 7.715 -1.438 1.00 0.00 C ATOM 773 CG LYS A 50 -11.709 7.576 -0.145 1.00 0.00 C ATOM 774 CD LYS A 50 -11.628 6.172 0.455 1.00 0.00 C ATOM 775 CE LYS A 50 -11.961 5.081 -0.549 1.00 0.00 C ATOM 776 NZ LYS A 50 -13.341 5.203 -1.090 1.00 0.00 N ATOM 0 H LYS A 50 -8.440 7.069 0.442 1.00 0.00 H new ATOM 0 HA LYS A 50 -9.579 6.063 -1.143 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -10.836 8.772 -1.696 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -11.454 7.226 -2.245 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -11.342 8.299 0.584 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -12.752 7.823 -0.341 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -10.624 6.006 0.845 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -12.313 6.103 1.300 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -11.247 5.120 -1.372 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -11.846 4.107 -0.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -13.523 4.426 -1.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -14.026 5.156 -0.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -13.441 6.113 -1.584 1.00 0.00 H new ATOM 790 N GLN A 51 -7.477 7.167 -2.692 1.00 0.00 N ATOM 791 CA GLN A 51 -6.698 7.226 -3.916 1.00 0.00 C ATOM 792 C GLN A 51 -6.360 5.825 -4.379 1.00 0.00 C ATOM 793 O GLN A 51 -6.334 4.891 -3.579 1.00 0.00 O ATOM 794 CB GLN A 51 -5.420 8.051 -3.737 1.00 0.00 C ATOM 795 CG GLN A 51 -4.776 7.935 -2.371 1.00 0.00 C ATOM 796 CD GLN A 51 -3.635 8.917 -2.191 1.00 0.00 C ATOM 797 OE1 GLN A 51 -3.829 10.019 -1.681 1.00 0.00 O ATOM 798 NE2 GLN A 51 -2.448 8.537 -2.639 1.00 0.00 N ATOM 0 H GLN A 51 -6.925 7.047 -1.843 1.00 0.00 H new ATOM 0 HA GLN A 51 -7.303 7.722 -4.675 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -4.697 7.743 -4.492 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -5.651 9.099 -3.926 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -5.528 8.109 -1.601 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -4.405 6.920 -2.231 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -2.332 7.613 -3.055 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -1.650 9.168 -2.568 1.00 0.00 H new ATOM 807 N PHE A 52 -6.102 5.687 -5.662 1.00 0.00 N ATOM 808 CA PHE A 52 -5.835 4.392 -6.255 1.00 0.00 C ATOM 809 C PHE A 52 -4.428 4.343 -6.836 1.00 0.00 C ATOM 810 O PHE A 52 -3.904 5.350 -7.320 1.00 0.00 O ATOM 811 CB PHE A 52 -6.884 4.097 -7.333 1.00 0.00 C ATOM 812 CG PHE A 52 -6.582 2.897 -8.186 1.00 0.00 C ATOM 813 CD1 PHE A 52 -6.707 1.612 -7.679 1.00 0.00 C ATOM 814 CD2 PHE A 52 -6.172 3.056 -9.501 1.00 0.00 C ATOM 815 CE1 PHE A 52 -6.432 0.515 -8.467 1.00 0.00 C ATOM 816 CE2 PHE A 52 -5.897 1.960 -10.292 1.00 0.00 C ATOM 817 CZ PHE A 52 -6.027 0.689 -9.776 1.00 0.00 C ATOM 0 H PHE A 52 -6.071 6.465 -6.321 1.00 0.00 H new ATOM 0 HA PHE A 52 -5.898 3.626 -5.482 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -7.850 3.950 -6.851 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -6.979 4.971 -7.978 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -7.023 1.469 -6.656 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -6.067 4.050 -9.911 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -6.533 -0.481 -8.061 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -5.580 2.098 -11.315 1.00 0.00 H new ATOM 0 HZ PHE A 52 -5.812 -0.170 -10.394 1.00 0.00 H new ATOM 827 N GLY A 53 -3.811 3.177 -6.749 1.00 0.00 N ATOM 828 CA GLY A 53 -2.506 2.971 -7.331 1.00 0.00 C ATOM 829 C GLY A 53 -1.864 1.720 -6.809 1.00 0.00 C ATOM 830 O GLY A 53 -2.543 0.815 -6.317 1.00 0.00 O ATOM 0 H GLY A 53 -4.198 2.359 -6.278 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -2.595 2.910 -8.416 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -1.869 3.828 -7.111 1.00 0.00 H new ATOM 834 N THR A 54 -0.556 1.682 -6.899 1.00 0.00 N ATOM 835 CA THR A 54 0.211 0.552 -6.453 1.00 0.00 C ATOM 836 C THR A 54 0.933 0.881 -5.157 1.00 0.00 C ATOM 837 O THR A 54 1.384 2.003 -4.946 1.00 0.00 O ATOM 838 CB THR A 54 1.218 0.149 -7.540 1.00 0.00 C ATOM 839 OG1 THR A 54 2.199 -0.742 -7.022 1.00 0.00 O ATOM 840 CG2 THR A 54 1.896 1.379 -8.129 1.00 0.00 C ATOM 0 H THR A 54 0.006 2.440 -7.286 1.00 0.00 H new ATOM 0 HA THR A 54 -0.463 -0.284 -6.266 1.00 0.00 H new ATOM 0 HB THR A 54 0.667 -0.362 -8.329 1.00 0.00 H new ATOM 0 HG1 THR A 54 2.828 -0.986 -7.733 1.00 0.00 H new ATOM 0 HG21 THR A 54 2.605 1.071 -8.897 1.00 0.00 H new ATOM 0 HG22 THR A 54 1.144 2.032 -8.571 1.00 0.00 H new ATOM 0 HG23 THR A 54 2.425 1.915 -7.341 1.00 0.00 H new ATOM 848 N PHE A 55 1.022 -0.093 -4.285 1.00 0.00 N ATOM 849 CA PHE A 55 1.645 0.100 -2.995 1.00 0.00 C ATOM 850 C PHE A 55 2.388 -1.160 -2.580 1.00 0.00 C ATOM 851 O PHE A 55 1.906 -2.277 -2.779 1.00 0.00 O ATOM 852 CB PHE A 55 0.591 0.471 -1.940 1.00 0.00 C ATOM 853 CG PHE A 55 -0.371 -0.643 -1.615 1.00 0.00 C ATOM 854 CD1 PHE A 55 -1.387 -0.974 -2.494 1.00 0.00 C ATOM 855 CD2 PHE A 55 -0.256 -1.361 -0.431 1.00 0.00 C ATOM 856 CE1 PHE A 55 -2.268 -2.000 -2.206 1.00 0.00 C ATOM 857 CE2 PHE A 55 -1.136 -2.387 -0.137 1.00 0.00 C ATOM 858 CZ PHE A 55 -2.143 -2.707 -1.026 1.00 0.00 C ATOM 0 H PHE A 55 0.668 -1.036 -4.446 1.00 0.00 H new ATOM 0 HA PHE A 55 2.359 0.920 -3.071 1.00 0.00 H new ATOM 0 HB2 PHE A 55 1.099 0.776 -1.025 1.00 0.00 H new ATOM 0 HB3 PHE A 55 0.026 1.333 -2.294 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -1.493 -0.424 -3.417 1.00 0.00 H new ATOM 0 HD2 PHE A 55 0.530 -1.115 0.268 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -3.054 -2.249 -2.904 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -1.036 -2.937 0.787 1.00 0.00 H new ATOM 0 HZ PHE A 55 -2.831 -3.508 -0.799 1.00 0.00 H new ATOM 868 N PRO A 56 3.585 -0.996 -2.024 1.00 0.00 N ATOM 869 CA PRO A 56 4.371 -2.110 -1.506 1.00 0.00 C ATOM 870 C PRO A 56 3.633 -2.839 -0.386 1.00 0.00 C ATOM 871 O PRO A 56 3.454 -2.297 0.707 1.00 0.00 O ATOM 872 CB PRO A 56 5.648 -1.444 -0.978 1.00 0.00 C ATOM 873 CG PRO A 56 5.704 -0.121 -1.664 1.00 0.00 C ATOM 874 CD PRO A 56 4.275 0.291 -1.871 1.00 0.00 C ATOM 0 HA PRO A 56 4.570 -2.867 -2.265 1.00 0.00 H new ATOM 0 HB2 PRO A 56 5.613 -1.326 0.105 1.00 0.00 H new ATOM 0 HB3 PRO A 56 6.529 -2.044 -1.205 1.00 0.00 H new ATOM 0 HG2 PRO A 56 6.239 0.611 -1.059 1.00 0.00 H new ATOM 0 HG3 PRO A 56 6.232 -0.195 -2.615 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.891 0.858 -1.023 1.00 0.00 H new ATOM 0 HD3 PRO A 56 4.159 0.920 -2.754 1.00 0.00 H new ATOM 882 N GLY A 57 3.219 -4.074 -0.662 1.00 0.00 N ATOM 883 CA GLY A 57 2.436 -4.845 0.292 1.00 0.00 C ATOM 884 C GLY A 57 3.227 -5.230 1.528 1.00 0.00 C ATOM 885 O GLY A 57 2.696 -5.848 2.449 1.00 0.00 O ATOM 0 H GLY A 57 3.414 -4.559 -1.538 1.00 0.00 H new ATOM 0 HA2 GLY A 57 1.563 -4.265 0.591 1.00 0.00 H new ATOM 0 HA3 GLY A 57 2.067 -5.748 -0.194 1.00 0.00 H new ATOM 889 N ASN A 58 4.497 -4.860 1.548 1.00 0.00 N ATOM 890 CA ASN A 58 5.370 -5.164 2.650 1.00 0.00 C ATOM 891 C ASN A 58 5.146 -4.191 3.811 1.00 0.00 C ATOM 892 O ASN A 58 5.581 -4.438 4.937 1.00 0.00 O ATOM 893 CB ASN A 58 6.819 -5.162 2.134 1.00 0.00 C ATOM 894 CG ASN A 58 7.519 -3.804 2.069 1.00 0.00 C ATOM 895 OD1 ASN A 58 7.296 -2.906 2.870 1.00 0.00 O ATOM 896 ND2 ASN A 58 8.404 -3.664 1.099 1.00 0.00 N ATOM 0 H ASN A 58 4.945 -4.339 0.794 1.00 0.00 H new ATOM 0 HA ASN A 58 5.150 -6.153 3.051 1.00 0.00 H new ATOM 0 HB2 ASN A 58 7.409 -5.820 2.772 1.00 0.00 H new ATOM 0 HB3 ASN A 58 6.826 -5.597 1.135 1.00 0.00 H new ATOM 0 HD21 ASN A 58 8.922 -2.791 1.003 1.00 0.00 H new ATOM 0 HD22 ASN A 58 8.570 -4.429 0.445 1.00 0.00 H new ATOM 903 N TYR A 59 4.452 -3.088 3.531 1.00 0.00 N ATOM 904 CA TYR A 59 4.177 -2.075 4.548 1.00 0.00 C ATOM 905 C TYR A 59 2.767 -2.219 5.104 1.00 0.00 C ATOM 906 O TYR A 59 2.291 -1.341 5.819 1.00 0.00 O ATOM 907 CB TYR A 59 4.323 -0.662 3.976 1.00 0.00 C ATOM 908 CG TYR A 59 5.710 -0.305 3.497 1.00 0.00 C ATOM 909 CD1 TYR A 59 6.755 -0.133 4.392 1.00 0.00 C ATOM 910 CD2 TYR A 59 5.969 -0.123 2.147 1.00 0.00 C ATOM 911 CE1 TYR A 59 8.021 0.207 3.955 1.00 0.00 C ATOM 912 CE2 TYR A 59 7.230 0.220 1.702 1.00 0.00 C ATOM 913 CZ TYR A 59 8.254 0.382 2.611 1.00 0.00 C ATOM 914 OH TYR A 59 9.513 0.730 2.174 1.00 0.00 O ATOM 0 H TYR A 59 4.071 -2.874 2.609 1.00 0.00 H new ATOM 0 HA TYR A 59 4.904 -2.228 5.345 1.00 0.00 H new ATOM 0 HB2 TYR A 59 3.628 -0.550 3.144 1.00 0.00 H new ATOM 0 HB3 TYR A 59 4.023 0.055 4.740 1.00 0.00 H new ATOM 0 HD1 TYR A 59 6.576 -0.267 5.449 1.00 0.00 H new ATOM 0 HD2 TYR A 59 5.170 -0.252 1.431 1.00 0.00 H new ATOM 0 HE1 TYR A 59 8.824 0.335 4.666 1.00 0.00 H new ATOM 0 HE2 TYR A 59 7.414 0.361 0.647 1.00 0.00 H new ATOM 0 HH TYR A 59 9.477 1.606 1.735 1.00 0.00 H new ATOM 924 N VAL A 60 2.102 -3.319 4.787 1.00 0.00 N ATOM 925 CA VAL A 60 0.716 -3.508 5.192 1.00 0.00 C ATOM 926 C VAL A 60 0.499 -4.915 5.741 1.00 0.00 C ATOM 927 O VAL A 60 1.260 -5.836 5.445 1.00 0.00 O ATOM 928 CB VAL A 60 -0.270 -3.226 4.032 1.00 0.00 C ATOM 929 CG1 VAL A 60 -0.274 -1.747 3.670 1.00 0.00 C ATOM 930 CG2 VAL A 60 0.073 -4.069 2.821 1.00 0.00 C ATOM 0 H VAL A 60 2.497 -4.093 4.252 1.00 0.00 H new ATOM 0 HA VAL A 60 0.512 -2.786 5.982 1.00 0.00 H new ATOM 0 HB VAL A 60 -1.271 -3.497 4.367 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -0.974 -1.574 2.853 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -0.577 -1.161 4.538 1.00 0.00 H new ATOM 0 HG13 VAL A 60 0.727 -1.446 3.360 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -0.632 -3.855 2.018 1.00 0.00 H new ATOM 0 HG22 VAL A 60 1.084 -3.834 2.489 1.00 0.00 H new ATOM 0 HG23 VAL A 60 0.014 -5.125 3.084 1.00 0.00 H new ATOM 940 N LYS A 61 -0.538 -5.060 6.547 1.00 0.00 N ATOM 941 CA LYS A 61 -0.821 -6.308 7.252 1.00 0.00 C ATOM 942 C LYS A 61 -2.226 -6.805 6.914 1.00 0.00 C ATOM 943 O LYS A 61 -3.172 -6.017 6.848 1.00 0.00 O ATOM 944 CB LYS A 61 -0.661 -6.089 8.762 1.00 0.00 C ATOM 945 CG LYS A 61 -1.307 -4.802 9.247 1.00 0.00 C ATOM 946 CD LYS A 61 -0.766 -4.353 10.593 1.00 0.00 C ATOM 947 CE LYS A 61 -0.831 -2.837 10.712 1.00 0.00 C ATOM 948 NZ LYS A 61 -0.441 -2.350 12.062 1.00 0.00 N ATOM 0 H LYS A 61 -1.212 -4.317 6.735 1.00 0.00 H new ATOM 0 HA LYS A 61 -0.113 -7.073 6.933 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -1.100 -6.933 9.294 1.00 0.00 H new ATOM 0 HB3 LYS A 61 0.400 -6.073 9.011 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -1.140 -4.015 8.511 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -2.385 -4.946 9.322 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -1.343 -4.812 11.396 1.00 0.00 H new ATOM 0 HD3 LYS A 61 0.264 -4.689 10.709 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -0.175 -2.390 9.965 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -1.844 -2.502 10.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -0.503 -1.312 12.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -1.082 -2.753 12.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 0.535 -2.644 12.268 1.00 0.00 H new ATOM 962 N PRO A 62 -2.365 -8.122 6.682 1.00 0.00 N ATOM 963 CA PRO A 62 -3.623 -8.739 6.242 1.00 0.00 C ATOM 964 C PRO A 62 -4.765 -8.589 7.245 1.00 0.00 C ATOM 965 O PRO A 62 -4.634 -8.940 8.423 1.00 0.00 O ATOM 966 CB PRO A 62 -3.266 -10.221 6.072 1.00 0.00 C ATOM 967 CG PRO A 62 -1.782 -10.258 5.980 1.00 0.00 C ATOM 968 CD PRO A 62 -1.292 -9.121 6.821 1.00 0.00 C ATOM 0 HA PRO A 62 -3.990 -8.258 5.335 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -3.623 -10.811 6.916 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -3.726 -10.636 5.176 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -1.391 -11.209 6.342 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -1.452 -10.151 4.947 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -1.150 -9.419 7.860 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -0.335 -8.738 6.465 1.00 0.00 H new ATOM 976 N LEU A 63 -5.883 -8.060 6.763 1.00 0.00 N ATOM 977 CA LEU A 63 -7.090 -7.931 7.565 1.00 0.00 C ATOM 978 C LEU A 63 -8.221 -8.716 6.919 1.00 0.00 C ATOM 979 O LEU A 63 -8.003 -9.485 5.982 1.00 0.00 O ATOM 980 CB LEU A 63 -7.512 -6.466 7.673 1.00 0.00 C ATOM 981 CG LEU A 63 -6.460 -5.502 8.210 1.00 0.00 C ATOM 982 CD1 LEU A 63 -7.018 -4.094 8.204 1.00 0.00 C ATOM 983 CD2 LEU A 63 -6.028 -5.897 9.612 1.00 0.00 C ATOM 0 H LEU A 63 -5.977 -7.710 5.809 1.00 0.00 H new ATOM 0 HA LEU A 63 -6.881 -8.320 8.561 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -7.818 -6.124 6.685 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -8.390 -6.409 8.316 1.00 0.00 H new ATOM 0 HG LEU A 63 -5.581 -5.544 7.567 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -6.267 -3.403 8.588 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -7.283 -3.812 7.185 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -7.906 -4.052 8.835 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -5.277 -5.194 9.973 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -6.891 -5.879 10.277 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -5.605 -6.901 9.593 1.00 0.00 H new