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 6:sc= 0.47! USER MOD Set 1.2: A 51 GLN : amide:sc= -4.23! K(o=-3.8!,f=-1.2) USER MOD Single : A 8 SER OG : rot -34:sc= 1.08 USER MOD Single : A 9 TYR OH : rot -139:sc= 0.00739 USER MOD Single : A 10 GLN : amide:sc= -3.66! K(o=-3.7!,f=-0.45) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0.981 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.0676 X(o=-0.068,f=-0.051) USER MOD Single : A 19 ASN : amide:sc= -0.0105 K(o=-0.011,f=-0.94) USER MOD Single : A 34 MET CE :methyl -131:sc= -0.142 (180deg=-1.17) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 CYS SG : rot 126:sc= 0.0908 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 66:sc= 1.33 USER MOD Single : A 50 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0148) USER MOD Single : A 54 THR OG1 : rot 33:sc= 0.0845 USER MOD Single : A 58 ASN : amide:sc= 0.347! X(o=0.35!,f=-0.15) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ -136:sc= -0.959 (180deg=-2.97!) USER MOD ----------------------------------------------------------------- ATOM 93 N PHE A 7 -9.741 -8.513 -0.181 1.00 0.00 N ATOM 94 CA PHE A 7 -8.483 -8.460 0.572 1.00 0.00 C ATOM 95 C PHE A 7 -8.141 -7.027 0.968 1.00 0.00 C ATOM 96 O PHE A 7 -7.827 -6.186 0.131 1.00 0.00 O ATOM 97 CB PHE A 7 -7.308 -9.089 -0.190 1.00 0.00 C ATOM 98 CG PHE A 7 -6.536 -10.096 0.617 1.00 0.00 C ATOM 99 CD1 PHE A 7 -6.308 -9.898 1.969 1.00 0.00 C ATOM 100 CD2 PHE A 7 -6.045 -11.244 0.021 1.00 0.00 C ATOM 101 CE1 PHE A 7 -5.602 -10.826 2.709 1.00 0.00 C ATOM 102 CE2 PHE A 7 -5.340 -12.177 0.758 1.00 0.00 C ATOM 103 CZ PHE A 7 -5.118 -11.967 2.103 1.00 0.00 C ATOM 0 HA PHE A 7 -8.642 -9.053 1.473 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.687 -9.572 -1.091 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.631 -8.298 -0.513 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -6.687 -9.008 2.450 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.214 -11.413 -1.032 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -5.429 -10.659 3.762 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.963 -13.070 0.281 1.00 0.00 H new ATOM 0 HZ PHE A 7 -4.567 -12.694 2.680 1.00 0.00 H new ATOM 113 N SER A 8 -8.205 -6.760 2.258 1.00 0.00 N ATOM 114 CA SER A 8 -7.834 -5.462 2.787 1.00 0.00 C ATOM 115 C SER A 8 -6.645 -5.598 3.734 1.00 0.00 C ATOM 116 O SER A 8 -6.564 -6.551 4.513 1.00 0.00 O ATOM 117 CB SER A 8 -9.020 -4.834 3.523 1.00 0.00 C ATOM 118 OG SER A 8 -10.153 -4.707 2.674 1.00 0.00 O ATOM 0 H SER A 8 -8.513 -7.430 2.963 1.00 0.00 H new ATOM 0 HA SER A 8 -7.550 -4.815 1.957 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.279 -5.446 4.387 1.00 0.00 H new ATOM 0 HB3 SER A 8 -8.736 -3.852 3.901 1.00 0.00 H new ATOM 0 HG SER A 8 -9.857 -4.518 1.759 1.00 0.00 H new ATOM 124 N TYR A 9 -5.709 -4.662 3.654 1.00 0.00 N ATOM 125 CA TYR A 9 -4.576 -4.651 4.568 1.00 0.00 C ATOM 126 C TYR A 9 -4.570 -3.368 5.378 1.00 0.00 C ATOM 127 O TYR A 9 -5.113 -2.354 4.948 1.00 0.00 O ATOM 128 CB TYR A 9 -3.242 -4.748 3.825 1.00 0.00 C ATOM 129 CG TYR A 9 -3.120 -5.905 2.861 1.00 0.00 C ATOM 130 CD1 TYR A 9 -3.604 -7.169 3.162 1.00 0.00 C ATOM 131 CD2 TYR A 9 -2.510 -5.714 1.638 1.00 0.00 C ATOM 132 CE1 TYR A 9 -3.477 -8.210 2.262 1.00 0.00 C ATOM 133 CE2 TYR A 9 -2.379 -6.744 0.734 1.00 0.00 C ATOM 134 CZ TYR A 9 -2.865 -7.990 1.049 1.00 0.00 C ATOM 135 OH TYR A 9 -2.735 -9.020 0.150 1.00 0.00 O ATOM 0 H TYR A 9 -5.712 -3.905 2.970 1.00 0.00 H new ATOM 0 HA TYR A 9 -4.685 -5.519 5.218 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -3.084 -3.820 3.275 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -2.441 -4.823 4.560 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.087 -7.342 4.112 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -2.127 -4.736 1.385 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -3.856 -9.191 2.509 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -1.897 -6.574 -0.217 1.00 0.00 H new ATOM 0 HH TYR A 9 -1.850 -8.979 -0.269 1.00 0.00 H new ATOM 145 N GLN A 10 -3.952 -3.415 6.544 1.00 0.00 N ATOM 146 CA GLN A 10 -3.745 -2.214 7.328 1.00 0.00 C ATOM 147 C GLN A 10 -2.273 -1.844 7.292 1.00 0.00 C ATOM 148 O GLN A 10 -1.404 -2.701 7.453 1.00 0.00 O ATOM 149 CB GLN A 10 -4.208 -2.391 8.772 1.00 0.00 C ATOM 150 CG GLN A 10 -4.197 -1.081 9.537 1.00 0.00 C ATOM 151 CD GLN A 10 -4.540 -1.229 11.005 1.00 0.00 C ATOM 152 OE1 GLN A 10 -5.305 -2.108 11.401 1.00 0.00 O ATOM 153 NE2 GLN A 10 -3.963 -0.367 11.825 1.00 0.00 N ATOM 0 H GLN A 10 -3.587 -4.268 6.967 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.343 -1.413 6.893 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.215 -2.808 8.781 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.561 -3.110 9.275 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -3.210 -0.627 9.448 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.907 -0.395 9.075 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -3.335 0.347 11.455 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -4.146 -0.416 12.827 1.00 0.00 H new ATOM 162 N ALA A 11 -2.002 -0.576 7.055 1.00 0.00 N ATOM 163 CA ALA A 11 -0.644 -0.090 6.920 1.00 0.00 C ATOM 164 C ALA A 11 0.076 -0.064 8.257 1.00 0.00 C ATOM 165 O ALA A 11 -0.446 0.432 9.253 1.00 0.00 O ATOM 166 CB ALA A 11 -0.657 1.294 6.318 1.00 0.00 C ATOM 0 H ALA A 11 -2.716 0.145 6.951 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.105 -0.773 6.264 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.366 1.657 6.218 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.128 1.259 5.335 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.219 1.967 6.966 1.00 0.00 H new ATOM 172 N LEU A 12 1.282 -0.598 8.248 1.00 0.00 N ATOM 173 CA LEU A 12 2.143 -0.638 9.418 1.00 0.00 C ATOM 174 C LEU A 12 2.948 0.649 9.562 1.00 0.00 C ATOM 175 O LEU A 12 3.364 1.011 10.663 1.00 0.00 O ATOM 176 CB LEU A 12 3.101 -1.821 9.291 1.00 0.00 C ATOM 177 CG LEU A 12 2.451 -3.193 9.419 1.00 0.00 C ATOM 178 CD1 LEU A 12 3.026 -4.156 8.395 1.00 0.00 C ATOM 179 CD2 LEU A 12 2.639 -3.735 10.826 1.00 0.00 C ATOM 0 H LEU A 12 1.698 -1.022 7.419 1.00 0.00 H new ATOM 0 HA LEU A 12 1.516 -0.746 10.303 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.602 -1.762 8.325 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.872 -1.728 10.056 1.00 0.00 H new ATOM 0 HG LEU A 12 1.383 -3.089 9.226 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.549 -5.130 8.503 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.843 -3.772 7.391 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.099 -4.258 8.554 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.170 -4.716 10.904 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.704 -3.824 11.042 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.179 -3.055 11.542 1.00 0.00 H new ATOM 191 N TYR A 13 3.169 1.330 8.447 1.00 0.00 N ATOM 192 CA TYR A 13 4.020 2.516 8.429 1.00 0.00 C ATOM 193 C TYR A 13 3.407 3.605 7.565 1.00 0.00 C ATOM 194 O TYR A 13 2.473 3.357 6.803 1.00 0.00 O ATOM 195 CB TYR A 13 5.401 2.187 7.850 1.00 0.00 C ATOM 196 CG TYR A 13 6.148 1.065 8.535 1.00 0.00 C ATOM 197 CD1 TYR A 13 5.973 -0.255 8.138 1.00 0.00 C ATOM 198 CD2 TYR A 13 7.055 1.328 9.551 1.00 0.00 C ATOM 199 CE1 TYR A 13 6.677 -1.279 8.735 1.00 0.00 C ATOM 200 CE2 TYR A 13 7.760 0.307 10.157 1.00 0.00 C ATOM 201 CZ TYR A 13 7.568 -0.994 9.744 1.00 0.00 C ATOM 202 OH TYR A 13 8.282 -2.012 10.333 1.00 0.00 O ATOM 0 H TYR A 13 2.771 1.083 7.541 1.00 0.00 H new ATOM 0 HA TYR A 13 4.115 2.858 9.460 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.282 1.930 6.797 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.016 3.086 7.891 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.273 -0.483 7.348 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.212 2.347 9.873 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.530 -2.299 8.413 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.459 0.527 10.951 1.00 0.00 H new ATOM 0 HH TYR A 13 8.868 -1.642 11.026 1.00 0.00 H new ATOM 212 N SER A 14 3.951 4.807 7.684 1.00 0.00 N ATOM 213 CA SER A 14 3.600 5.899 6.795 1.00 0.00 C ATOM 214 C SER A 14 4.660 6.011 5.704 1.00 0.00 C ATOM 215 O SER A 14 5.816 6.336 5.982 1.00 0.00 O ATOM 216 CB SER A 14 3.491 7.213 7.567 1.00 0.00 C ATOM 217 OG SER A 14 2.556 7.111 8.631 1.00 0.00 O ATOM 0 H SER A 14 4.642 5.050 8.394 1.00 0.00 H new ATOM 0 HA SER A 14 2.629 5.696 6.343 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.469 7.486 7.964 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.188 8.011 6.889 1.00 0.00 H new ATOM 0 HG SER A 14 2.509 7.966 9.108 1.00 0.00 H new ATOM 223 N TYR A 15 4.269 5.742 4.472 1.00 0.00 N ATOM 224 CA TYR A 15 5.220 5.662 3.371 1.00 0.00 C ATOM 225 C TYR A 15 4.856 6.631 2.264 1.00 0.00 C ATOM 226 O TYR A 15 3.701 6.711 1.840 1.00 0.00 O ATOM 227 CB TYR A 15 5.269 4.233 2.822 1.00 0.00 C ATOM 228 CG TYR A 15 6.304 4.019 1.744 1.00 0.00 C ATOM 229 CD1 TYR A 15 7.643 3.845 2.062 1.00 0.00 C ATOM 230 CD2 TYR A 15 5.938 3.988 0.405 1.00 0.00 C ATOM 231 CE1 TYR A 15 8.589 3.646 1.078 1.00 0.00 C ATOM 232 CE2 TYR A 15 6.877 3.788 -0.585 1.00 0.00 C ATOM 233 CZ TYR A 15 8.201 3.618 -0.245 1.00 0.00 C ATOM 234 OH TYR A 15 9.143 3.417 -1.229 1.00 0.00 O ATOM 0 H TYR A 15 3.299 5.575 4.205 1.00 0.00 H new ATOM 0 HA TYR A 15 6.204 5.935 3.752 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.470 3.547 3.644 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.288 3.975 2.424 1.00 0.00 H new ATOM 0 HD1 TYR A 15 7.950 3.866 3.097 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.901 4.123 0.134 1.00 0.00 H new ATOM 0 HE1 TYR A 15 9.628 3.513 1.342 1.00 0.00 H new ATOM 0 HE2 TYR A 15 6.576 3.765 -1.622 1.00 0.00 H new ATOM 0 HH TYR A 15 8.706 3.424 -2.106 1.00 0.00 H new ATOM 244 N ILE A 16 5.859 7.353 1.795 1.00 0.00 N ATOM 245 CA ILE A 16 5.684 8.306 0.719 1.00 0.00 C ATOM 246 C ILE A 16 6.218 7.714 -0.583 1.00 0.00 C ATOM 247 O ILE A 16 7.419 7.477 -0.721 1.00 0.00 O ATOM 248 CB ILE A 16 6.403 9.636 1.031 1.00 0.00 C ATOM 249 CG1 ILE A 16 5.819 10.271 2.298 1.00 0.00 C ATOM 250 CG2 ILE A 16 6.302 10.599 -0.147 1.00 0.00 C ATOM 251 CD1 ILE A 16 4.332 10.537 2.213 1.00 0.00 C ATOM 0 H ILE A 16 6.814 7.294 2.150 1.00 0.00 H new ATOM 0 HA ILE A 16 4.620 8.516 0.614 1.00 0.00 H new ATOM 0 HB ILE A 16 7.458 9.423 1.202 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.014 9.615 3.146 1.00 0.00 H new ATOM 0 HG13 ILE A 16 6.337 11.210 2.495 1.00 0.00 H new ATOM 0 HG21 ILE A 16 6.816 11.528 0.098 1.00 0.00 H new ATOM 0 HG22 ILE A 16 6.764 10.149 -1.026 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.253 10.809 -0.356 1.00 0.00 H new ATOM 0 HD11 ILE A 16 3.989 10.987 3.145 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.131 11.218 1.386 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.803 9.598 2.047 1.00 0.00 H new ATOM 263 N PRO A 17 5.318 7.443 -1.534 1.00 0.00 N ATOM 264 CA PRO A 17 5.661 6.824 -2.819 1.00 0.00 C ATOM 265 C PRO A 17 6.607 7.673 -3.649 1.00 0.00 C ATOM 266 O PRO A 17 6.601 8.904 -3.565 1.00 0.00 O ATOM 267 CB PRO A 17 4.315 6.702 -3.535 1.00 0.00 C ATOM 268 CG PRO A 17 3.292 6.811 -2.466 1.00 0.00 C ATOM 269 CD PRO A 17 3.879 7.719 -1.433 1.00 0.00 C ATOM 0 HA PRO A 17 6.177 5.875 -2.673 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.192 7.489 -4.279 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.234 5.751 -4.061 1.00 0.00 H new ATOM 0 HG2 PRO A 17 2.359 7.216 -2.857 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.063 5.833 -2.043 1.00 0.00 H new ATOM 0 HD2 PRO A 17 3.653 8.765 -1.639 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.494 7.500 -0.437 1.00 0.00 H new ATOM 277 N GLN A 18 7.411 7.005 -4.457 1.00 0.00 N ATOM 278 CA GLN A 18 8.352 7.684 -5.324 1.00 0.00 C ATOM 279 C GLN A 18 7.754 7.811 -6.711 1.00 0.00 C ATOM 280 O GLN A 18 8.224 8.579 -7.554 1.00 0.00 O ATOM 281 CB GLN A 18 9.678 6.923 -5.365 1.00 0.00 C ATOM 282 CG GLN A 18 10.312 6.736 -3.994 1.00 0.00 C ATOM 283 CD GLN A 18 10.573 8.050 -3.281 1.00 0.00 C ATOM 284 OE1 GLN A 18 9.737 8.541 -2.522 1.00 0.00 O ATOM 285 NE2 GLN A 18 11.729 8.639 -3.531 1.00 0.00 N ATOM 0 H GLN A 18 7.429 5.988 -4.529 1.00 0.00 H new ATOM 0 HA GLN A 18 8.552 8.683 -4.936 1.00 0.00 H new ATOM 0 HB2 GLN A 18 9.513 5.945 -5.817 1.00 0.00 H new ATOM 0 HB3 GLN A 18 10.375 7.458 -6.009 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.659 6.118 -3.378 1.00 0.00 H new ATOM 0 HG3 GLN A 18 11.252 6.195 -4.104 1.00 0.00 H new ATOM 0 HE21 GLN A 18 12.397 8.202 -4.166 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.953 9.531 -3.089 1.00 0.00 H new ATOM 294 N ASN A 19 6.709 7.041 -6.930 1.00 0.00 N ATOM 295 CA ASN A 19 5.939 7.101 -8.151 1.00 0.00 C ATOM 296 C ASN A 19 4.503 7.474 -7.821 1.00 0.00 C ATOM 297 O ASN A 19 3.966 7.056 -6.794 1.00 0.00 O ATOM 298 CB ASN A 19 5.965 5.743 -8.852 1.00 0.00 C ATOM 299 CG ASN A 19 7.306 5.420 -9.476 1.00 0.00 C ATOM 300 OD1 ASN A 19 8.058 6.311 -9.869 1.00 0.00 O ATOM 301 ND2 ASN A 19 7.611 4.136 -9.582 1.00 0.00 N ATOM 0 H ASN A 19 6.369 6.351 -6.260 1.00 0.00 H new ATOM 0 HA ASN A 19 6.372 7.851 -8.813 1.00 0.00 H new ATOM 0 HB2 ASN A 19 5.709 4.965 -8.133 1.00 0.00 H new ATOM 0 HB3 ASN A 19 5.198 5.726 -9.626 1.00 0.00 H new ATOM 0 HD21 ASN A 19 8.497 3.855 -10.002 1.00 0.00 H new ATOM 0 HD22 ASN A 19 6.960 3.428 -9.244 1.00 0.00 H new ATOM 308 N ASP A 20 3.877 8.260 -8.685 1.00 0.00 N ATOM 309 CA ASP A 20 2.472 8.610 -8.508 1.00 0.00 C ATOM 310 C ASP A 20 1.597 7.450 -8.967 1.00 0.00 C ATOM 311 O ASP A 20 0.370 7.498 -8.877 1.00 0.00 O ATOM 312 CB ASP A 20 2.121 9.894 -9.267 1.00 0.00 C ATOM 313 CG ASP A 20 2.324 9.774 -10.762 1.00 0.00 C ATOM 314 OD1 ASP A 20 3.488 9.621 -11.192 1.00 0.00 O ATOM 315 OD2 ASP A 20 1.331 9.870 -11.511 1.00 0.00 O ATOM 0 H ASP A 20 4.315 8.666 -9.512 1.00 0.00 H new ATOM 0 HA ASP A 20 2.288 8.798 -7.450 1.00 0.00 H new ATOM 0 HB2 ASP A 20 1.082 10.154 -9.067 1.00 0.00 H new ATOM 0 HB3 ASP A 20 2.733 10.712 -8.888 1.00 0.00 H new ATOM 320 N ASP A 21 2.259 6.412 -9.465 1.00 0.00 N ATOM 321 CA ASP A 21 1.624 5.134 -9.756 1.00 0.00 C ATOM 322 C ASP A 21 1.423 4.361 -8.453 1.00 0.00 C ATOM 323 O ASP A 21 0.618 3.437 -8.374 1.00 0.00 O ATOM 324 CB ASP A 21 2.499 4.341 -10.740 1.00 0.00 C ATOM 325 CG ASP A 21 2.051 2.903 -10.950 1.00 0.00 C ATOM 326 OD1 ASP A 21 0.872 2.676 -11.288 1.00 0.00 O ATOM 327 OD2 ASP A 21 2.892 1.990 -10.798 1.00 0.00 O ATOM 0 H ASP A 21 3.256 6.434 -9.679 1.00 0.00 H new ATOM 0 HA ASP A 21 0.649 5.295 -10.216 1.00 0.00 H new ATOM 0 HB2 ASP A 21 2.501 4.854 -11.702 1.00 0.00 H new ATOM 0 HB3 ASP A 21 3.527 4.341 -10.377 1.00 0.00 H new ATOM 332 N GLU A 22 2.137 4.787 -7.416 1.00 0.00 N ATOM 333 CA GLU A 22 2.079 4.129 -6.118 1.00 0.00 C ATOM 334 C GLU A 22 1.064 4.797 -5.196 1.00 0.00 C ATOM 335 O GLU A 22 0.595 5.905 -5.462 1.00 0.00 O ATOM 336 CB GLU A 22 3.460 4.136 -5.463 1.00 0.00 C ATOM 337 CG GLU A 22 4.473 3.240 -6.153 1.00 0.00 C ATOM 338 CD GLU A 22 5.892 3.461 -5.654 1.00 0.00 C ATOM 339 OE1 GLU A 22 6.326 4.630 -5.563 1.00 0.00 O ATOM 340 OE2 GLU A 22 6.575 2.459 -5.343 1.00 0.00 O ATOM 0 H GLU A 22 2.765 5.590 -7.451 1.00 0.00 H new ATOM 0 HA GLU A 22 1.759 3.100 -6.281 1.00 0.00 H new ATOM 0 HB2 GLU A 22 3.841 5.157 -5.452 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.360 3.822 -4.424 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.196 2.198 -5.996 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.438 3.420 -7.227 1.00 0.00 H new ATOM 347 N LEU A 23 0.736 4.111 -4.113 1.00 0.00 N ATOM 348 CA LEU A 23 -0.268 4.584 -3.173 1.00 0.00 C ATOM 349 C LEU A 23 0.396 5.123 -1.912 1.00 0.00 C ATOM 350 O LEU A 23 1.348 4.531 -1.398 1.00 0.00 O ATOM 351 CB LEU A 23 -1.237 3.441 -2.820 1.00 0.00 C ATOM 352 CG LEU A 23 -2.580 3.875 -2.212 1.00 0.00 C ATOM 353 CD1 LEU A 23 -2.469 4.046 -0.709 1.00 0.00 C ATOM 354 CD2 LEU A 23 -3.046 5.166 -2.865 1.00 0.00 C ATOM 0 H LEU A 23 1.155 3.216 -3.861 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.831 5.393 -3.638 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.437 2.865 -3.724 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.740 2.771 -2.118 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.316 3.094 -2.402 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.434 4.353 -0.306 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.171 3.100 -0.256 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.722 4.807 -0.484 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.999 5.470 -2.431 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.305 5.947 -2.697 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.169 5.008 -3.936 1.00 0.00 H new ATOM 366 N GLU A 24 -0.122 6.242 -1.414 1.00 0.00 N ATOM 367 CA GLU A 24 0.401 6.863 -0.206 1.00 0.00 C ATOM 368 C GLU A 24 -0.055 6.122 1.030 1.00 0.00 C ATOM 369 O GLU A 24 -1.250 6.000 1.294 1.00 0.00 O ATOM 370 CB GLU A 24 -0.038 8.317 -0.112 1.00 0.00 C ATOM 371 CG GLU A 24 0.931 9.268 -0.768 1.00 0.00 C ATOM 372 CD GLU A 24 0.461 10.705 -0.707 1.00 0.00 C ATOM 373 OE1 GLU A 24 -0.281 11.130 -1.617 1.00 0.00 O ATOM 374 OE2 GLU A 24 0.823 11.420 0.248 1.00 0.00 O ATOM 0 H GLU A 24 -0.908 6.738 -1.833 1.00 0.00 H new ATOM 0 HA GLU A 24 1.489 6.819 -0.263 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.017 8.426 -0.578 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -0.152 8.589 0.937 1.00 0.00 H new ATOM 0 HG2 GLU A 24 1.903 9.186 -0.281 1.00 0.00 H new ATOM 0 HG3 GLU A 24 1.071 8.978 -1.809 1.00 0.00 H new ATOM 381 N LEU A 25 0.908 5.656 1.795 1.00 0.00 N ATOM 382 CA LEU A 25 0.620 4.833 2.955 1.00 0.00 C ATOM 383 C LEU A 25 0.773 5.637 4.234 1.00 0.00 C ATOM 384 O LEU A 25 1.662 6.479 4.343 1.00 0.00 O ATOM 385 CB LEU A 25 1.554 3.623 2.990 1.00 0.00 C ATOM 386 CG LEU A 25 1.471 2.705 1.771 1.00 0.00 C ATOM 387 CD1 LEU A 25 2.575 1.664 1.816 1.00 0.00 C ATOM 388 CD2 LEU A 25 0.109 2.032 1.702 1.00 0.00 C ATOM 0 H LEU A 25 1.900 5.832 1.636 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.411 4.487 2.880 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.580 3.978 3.089 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.332 3.038 3.882 1.00 0.00 H new ATOM 0 HG LEU A 25 1.602 3.310 0.874 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.502 1.018 0.941 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.545 2.162 1.820 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.472 1.063 2.720 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.068 1.382 0.828 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.050 1.439 2.603 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.669 2.792 1.626 1.00 0.00 H new ATOM 400 N ARG A 26 -0.095 5.389 5.195 1.00 0.00 N ATOM 401 CA ARG A 26 0.036 6.001 6.504 1.00 0.00 C ATOM 402 C ARG A 26 -0.157 4.953 7.578 1.00 0.00 C ATOM 403 O ARG A 26 -0.989 4.061 7.435 1.00 0.00 O ATOM 404 CB ARG A 26 -0.980 7.122 6.713 1.00 0.00 C ATOM 405 CG ARG A 26 -0.760 7.867 8.012 1.00 0.00 C ATOM 406 CD ARG A 26 -1.773 8.970 8.195 1.00 0.00 C ATOM 407 NE ARG A 26 -1.460 9.804 9.351 1.00 0.00 N ATOM 408 CZ ARG A 26 -2.368 10.274 10.206 1.00 0.00 C ATOM 409 NH1 ARG A 26 -3.650 9.962 10.060 1.00 0.00 N ATOM 410 NH2 ARG A 26 -1.987 11.041 11.215 1.00 0.00 N ATOM 0 H ARG A 26 -0.898 4.768 5.095 1.00 0.00 H new ATOM 0 HA ARG A 26 1.035 6.432 6.567 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.919 7.823 5.881 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.986 6.703 6.704 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -0.824 7.170 8.848 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.245 8.289 8.025 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -1.804 9.588 7.298 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -2.765 8.536 8.317 1.00 0.00 H new ATOM 0 HE ARG A 26 -0.482 10.043 9.515 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -3.944 9.360 9.291 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -4.341 10.324 10.717 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -1.001 11.271 11.337 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -2.680 11.402 11.871 1.00 0.00 H new ATOM 424 N ASP A 27 0.613 5.080 8.646 1.00 0.00 N ATOM 425 CA ASP A 27 0.552 4.155 9.772 1.00 0.00 C ATOM 426 C ASP A 27 -0.879 4.028 10.278 1.00 0.00 C ATOM 427 O ASP A 27 -1.433 4.964 10.860 1.00 0.00 O ATOM 428 CB ASP A 27 1.479 4.641 10.897 1.00 0.00 C ATOM 429 CG ASP A 27 1.579 3.685 12.079 1.00 0.00 C ATOM 430 OD1 ASP A 27 0.570 3.052 12.449 1.00 0.00 O ATOM 431 OD2 ASP A 27 2.677 3.588 12.666 1.00 0.00 O ATOM 0 H ASP A 27 1.299 5.826 8.759 1.00 0.00 H new ATOM 0 HA ASP A 27 0.886 3.172 9.441 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.476 4.801 10.487 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.123 5.607 11.254 1.00 0.00 H new ATOM 436 N GLY A 28 -1.478 2.877 10.018 1.00 0.00 N ATOM 437 CA GLY A 28 -2.808 2.597 10.502 1.00 0.00 C ATOM 438 C GLY A 28 -3.887 2.777 9.454 1.00 0.00 C ATOM 439 O GLY A 28 -5.049 2.452 9.701 1.00 0.00 O ATOM 0 H GLY A 28 -1.058 2.124 9.473 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.842 1.573 10.874 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -3.023 3.250 11.348 1.00 0.00 H new ATOM 443 N ASP A 29 -3.520 3.281 8.284 1.00 0.00 N ATOM 444 CA ASP A 29 -4.483 3.434 7.201 1.00 0.00 C ATOM 445 C ASP A 29 -4.725 2.086 6.546 1.00 0.00 C ATOM 446 O ASP A 29 -3.815 1.267 6.445 1.00 0.00 O ATOM 447 CB ASP A 29 -3.995 4.444 6.156 1.00 0.00 C ATOM 448 CG ASP A 29 -5.034 4.693 5.073 1.00 0.00 C ATOM 449 OD1 ASP A 29 -6.232 4.770 5.409 1.00 0.00 O ATOM 450 OD2 ASP A 29 -4.654 4.833 3.890 1.00 0.00 O ATOM 0 H ASP A 29 -2.573 3.588 8.061 1.00 0.00 H new ATOM 0 HA ASP A 29 -5.414 3.814 7.621 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -3.752 5.386 6.648 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -3.076 4.077 5.699 1.00 0.00 H new ATOM 455 N ILE A 30 -5.950 1.840 6.130 1.00 0.00 N ATOM 456 CA ILE A 30 -6.282 0.580 5.495 1.00 0.00 C ATOM 457 C ILE A 30 -6.273 0.736 3.987 1.00 0.00 C ATOM 458 O ILE A 30 -6.803 1.698 3.445 1.00 0.00 O ATOM 459 CB ILE A 30 -7.655 0.032 5.960 1.00 0.00 C ATOM 460 CG1 ILE A 30 -7.557 -0.515 7.386 1.00 0.00 C ATOM 461 CG2 ILE A 30 -8.171 -1.052 5.022 1.00 0.00 C ATOM 462 CD1 ILE A 30 -7.505 0.545 8.463 1.00 0.00 C ATOM 0 H ILE A 30 -6.729 2.492 6.219 1.00 0.00 H new ATOM 0 HA ILE A 30 -5.522 -0.142 5.794 1.00 0.00 H new ATOM 0 HB ILE A 30 -8.363 0.861 5.941 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -8.414 -1.163 7.573 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -6.665 -1.137 7.463 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -9.136 -1.413 5.379 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -8.286 -0.641 4.019 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -7.461 -1.879 4.996 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -7.436 0.068 9.440 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.633 1.180 8.307 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -8.409 1.153 8.419 1.00 0.00 H new ATOM 474 N VAL A 31 -5.656 -0.206 3.318 1.00 0.00 N ATOM 475 CA VAL A 31 -5.618 -0.191 1.872 1.00 0.00 C ATOM 476 C VAL A 31 -6.209 -1.470 1.322 1.00 0.00 C ATOM 477 O VAL A 31 -5.748 -2.573 1.624 1.00 0.00 O ATOM 478 CB VAL A 31 -4.195 0.023 1.319 1.00 0.00 C ATOM 479 CG1 VAL A 31 -4.151 -0.250 -0.179 1.00 0.00 C ATOM 480 CG2 VAL A 31 -3.735 1.442 1.596 1.00 0.00 C ATOM 0 H VAL A 31 -5.172 -0.994 3.749 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.217 0.658 1.544 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.525 -0.676 1.820 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.137 -0.093 -0.548 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.451 -1.280 -0.370 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -4.833 0.428 -0.693 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -2.729 1.582 1.201 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.415 2.145 1.115 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -3.731 1.620 2.671 1.00 0.00 H new ATOM 490 N ASP A 32 -7.248 -1.302 0.530 1.00 0.00 N ATOM 491 CA ASP A 32 -7.934 -2.415 -0.091 1.00 0.00 C ATOM 492 C ASP A 32 -7.242 -2.764 -1.392 1.00 0.00 C ATOM 493 O ASP A 32 -7.201 -1.945 -2.309 1.00 0.00 O ATOM 494 CB ASP A 32 -9.381 -2.023 -0.371 1.00 0.00 C ATOM 495 CG ASP A 32 -10.252 -3.197 -0.753 1.00 0.00 C ATOM 496 OD1 ASP A 32 -10.332 -4.163 0.033 1.00 0.00 O ATOM 497 OD2 ASP A 32 -10.886 -3.139 -1.827 1.00 0.00 O ATOM 0 H ASP A 32 -7.640 -0.389 0.299 1.00 0.00 H new ATOM 0 HA ASP A 32 -7.915 -3.278 0.575 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -9.798 -1.542 0.514 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -9.402 -1.286 -1.174 1.00 0.00 H new ATOM 502 N VAL A 33 -6.682 -3.955 -1.466 1.00 0.00 N ATOM 503 CA VAL A 33 -5.958 -4.367 -2.650 1.00 0.00 C ATOM 504 C VAL A 33 -6.898 -5.023 -3.651 1.00 0.00 C ATOM 505 O VAL A 33 -7.563 -6.005 -3.353 1.00 0.00 O ATOM 506 CB VAL A 33 -4.774 -5.308 -2.301 1.00 0.00 C ATOM 507 CG1 VAL A 33 -5.167 -6.369 -1.290 1.00 0.00 C ATOM 508 CG2 VAL A 33 -4.215 -5.950 -3.552 1.00 0.00 C ATOM 0 H VAL A 33 -6.715 -4.652 -0.722 1.00 0.00 H new ATOM 0 HA VAL A 33 -5.536 -3.472 -3.108 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.999 -4.693 -1.843 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -4.307 -7.004 -1.076 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -5.501 -5.889 -0.370 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.975 -6.977 -1.696 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.386 -6.606 -3.285 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.995 -6.533 -4.042 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.860 -5.175 -4.231 1.00 0.00 H new ATOM 518 N MET A 34 -6.935 -4.468 -4.851 1.00 0.00 N ATOM 519 CA MET A 34 -7.800 -4.978 -5.894 1.00 0.00 C ATOM 520 C MET A 34 -7.064 -6.010 -6.729 1.00 0.00 C ATOM 521 O MET A 34 -7.653 -6.995 -7.178 1.00 0.00 O ATOM 522 CB MET A 34 -8.306 -3.853 -6.795 1.00 0.00 C ATOM 523 CG MET A 34 -7.218 -3.195 -7.621 1.00 0.00 C ATOM 524 SD MET A 34 -7.835 -2.527 -9.177 1.00 0.00 S ATOM 525 CE MET A 34 -8.251 -4.042 -10.035 1.00 0.00 C ATOM 0 H MET A 34 -6.373 -3.662 -5.125 1.00 0.00 H new ATOM 0 HA MET A 34 -8.660 -5.446 -5.414 1.00 0.00 H new ATOM 0 HB2 MET A 34 -9.067 -4.252 -7.465 1.00 0.00 H new ATOM 0 HB3 MET A 34 -8.789 -3.095 -6.178 1.00 0.00 H new ATOM 0 HG2 MET A 34 -6.762 -2.393 -7.041 1.00 0.00 H new ATOM 0 HG3 MET A 34 -6.434 -3.923 -7.828 1.00 0.00 H new ATOM 0 HE1 MET A 34 -7.825 -4.021 -11.038 1.00 0.00 H new ATOM 0 HE2 MET A 34 -7.846 -4.893 -9.487 1.00 0.00 H new ATOM 0 HE3 MET A 34 -9.335 -4.136 -10.103 1.00 0.00 H new ATOM 535 N GLU A 35 -5.773 -5.785 -6.945 1.00 0.00 N ATOM 536 CA GLU A 35 -4.984 -6.707 -7.728 1.00 0.00 C ATOM 537 C GLU A 35 -3.662 -6.985 -7.047 1.00 0.00 C ATOM 538 O GLU A 35 -3.001 -6.084 -6.534 1.00 0.00 O ATOM 539 CB GLU A 35 -4.763 -6.178 -9.138 1.00 0.00 C ATOM 540 CG GLU A 35 -4.119 -7.201 -10.050 1.00 0.00 C ATOM 541 CD GLU A 35 -4.959 -8.456 -10.188 1.00 0.00 C ATOM 542 OE1 GLU A 35 -5.863 -8.481 -11.050 1.00 0.00 O ATOM 543 OE2 GLU A 35 -4.721 -9.423 -9.430 1.00 0.00 O ATOM 0 H GLU A 35 -5.261 -4.978 -6.589 1.00 0.00 H new ATOM 0 HA GLU A 35 -5.536 -7.644 -7.805 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -5.720 -5.871 -9.561 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -4.134 -5.289 -9.094 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -3.963 -6.760 -11.035 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -3.136 -7.465 -9.660 1.00 0.00 H new ATOM 550 N LYS A 36 -3.291 -8.243 -7.052 1.00 0.00 N ATOM 551 CA LYS A 36 -2.099 -8.689 -6.368 1.00 0.00 C ATOM 552 C LYS A 36 -0.989 -8.973 -7.364 1.00 0.00 C ATOM 553 O LYS A 36 -1.065 -9.916 -8.149 1.00 0.00 O ATOM 554 CB LYS A 36 -2.420 -9.911 -5.516 1.00 0.00 C ATOM 555 CG LYS A 36 -3.211 -9.554 -4.268 1.00 0.00 C ATOM 556 CD LYS A 36 -3.954 -10.752 -3.723 1.00 0.00 C ATOM 557 CE LYS A 36 -5.235 -11.003 -4.505 1.00 0.00 C ATOM 558 NZ LYS A 36 -5.966 -12.207 -4.027 1.00 0.00 N ATOM 0 H LYS A 36 -3.804 -8.985 -7.528 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.745 -7.899 -5.706 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -2.988 -10.627 -6.111 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -1.491 -10.403 -5.226 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -2.535 -9.166 -3.506 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -3.920 -8.759 -4.500 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -3.315 -11.634 -3.773 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -4.192 -10.589 -2.672 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -5.884 -10.131 -4.423 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -4.995 -11.123 -5.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -6.830 -12.335 -4.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -5.359 -13.045 -4.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -6.221 -12.084 -3.026 1.00 0.00 H new ATOM 572 N CYS A 37 0.025 -8.125 -7.346 1.00 0.00 N ATOM 573 CA CYS A 37 1.143 -8.253 -8.260 1.00 0.00 C ATOM 574 C CYS A 37 2.057 -9.392 -7.831 1.00 0.00 C ATOM 575 O CYS A 37 2.254 -9.636 -6.638 1.00 0.00 O ATOM 576 CB CYS A 37 1.927 -6.948 -8.298 1.00 0.00 C ATOM 577 SG CYS A 37 0.897 -5.487 -8.574 1.00 0.00 S ATOM 0 H CYS A 37 0.095 -7.336 -6.703 1.00 0.00 H new ATOM 0 HA CYS A 37 0.757 -8.474 -9.255 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.464 -6.830 -7.357 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.676 -7.008 -9.088 1.00 0.00 H new ATOM 0 HG CYS A 37 1.121 -4.614 -7.637 1.00 0.00 H new ATOM 583 N ASP A 38 2.616 -10.066 -8.826 1.00 0.00 N ATOM 584 CA ASP A 38 3.481 -11.220 -8.611 1.00 0.00 C ATOM 585 C ASP A 38 4.767 -10.816 -7.896 1.00 0.00 C ATOM 586 O ASP A 38 5.406 -11.633 -7.233 1.00 0.00 O ATOM 587 CB ASP A 38 3.814 -11.863 -9.962 1.00 0.00 C ATOM 588 CG ASP A 38 4.745 -13.055 -9.843 1.00 0.00 C ATOM 589 OD1 ASP A 38 4.249 -14.191 -9.685 1.00 0.00 O ATOM 590 OD2 ASP A 38 5.979 -12.866 -9.933 1.00 0.00 O ATOM 0 H ASP A 38 2.483 -9.828 -9.809 1.00 0.00 H new ATOM 0 HA ASP A 38 2.955 -11.937 -7.980 1.00 0.00 H new ATOM 0 HB2 ASP A 38 2.889 -12.179 -10.444 1.00 0.00 H new ATOM 0 HB3 ASP A 38 4.272 -11.116 -10.610 1.00 0.00 H new ATOM 595 N ASP A 39 5.129 -9.547 -8.022 1.00 0.00 N ATOM 596 CA ASP A 39 6.378 -9.048 -7.459 1.00 0.00 C ATOM 597 C ASP A 39 6.222 -8.689 -5.976 1.00 0.00 C ATOM 598 O ASP A 39 7.204 -8.415 -5.289 1.00 0.00 O ATOM 599 CB ASP A 39 6.853 -7.838 -8.264 1.00 0.00 C ATOM 600 CG ASP A 39 8.228 -7.349 -7.858 1.00 0.00 C ATOM 601 OD1 ASP A 39 9.114 -8.187 -7.587 1.00 0.00 O ATOM 602 OD2 ASP A 39 8.431 -6.118 -7.821 1.00 0.00 O ATOM 0 H ASP A 39 4.575 -8.843 -8.510 1.00 0.00 H new ATOM 0 HA ASP A 39 7.127 -9.838 -7.522 1.00 0.00 H new ATOM 0 HB2 ASP A 39 6.865 -8.097 -9.323 1.00 0.00 H new ATOM 0 HB3 ASP A 39 6.136 -7.026 -8.143 1.00 0.00 H new ATOM 607 N GLY A 40 4.991 -8.701 -5.473 1.00 0.00 N ATOM 608 CA GLY A 40 4.789 -8.535 -4.045 1.00 0.00 C ATOM 609 C GLY A 40 4.158 -7.208 -3.678 1.00 0.00 C ATOM 610 O GLY A 40 3.430 -7.111 -2.691 1.00 0.00 O ATOM 0 H GLY A 40 4.139 -8.821 -6.021 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.157 -9.344 -3.678 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.749 -8.626 -3.537 1.00 0.00 H new ATOM 614 N TRP A 41 4.445 -6.175 -4.452 1.00 0.00 N ATOM 615 CA TRP A 41 3.841 -4.874 -4.209 1.00 0.00 C ATOM 616 C TRP A 41 2.488 -4.828 -4.904 1.00 0.00 C ATOM 617 O TRP A 41 2.408 -4.844 -6.127 1.00 0.00 O ATOM 618 CB TRP A 41 4.741 -3.742 -4.702 1.00 0.00 C ATOM 619 CG TRP A 41 6.211 -4.021 -4.553 1.00 0.00 C ATOM 620 CD1 TRP A 41 7.124 -4.073 -5.564 1.00 0.00 C ATOM 621 CD2 TRP A 41 6.941 -4.299 -3.340 1.00 0.00 C ATOM 622 NE1 TRP A 41 8.369 -4.351 -5.066 1.00 0.00 N ATOM 623 CE2 TRP A 41 8.287 -4.494 -3.707 1.00 0.00 C ATOM 624 CE3 TRP A 41 6.600 -4.396 -1.984 1.00 0.00 C ATOM 625 CZ2 TRP A 41 9.282 -4.783 -2.779 1.00 0.00 C ATOM 626 CZ3 TRP A 41 7.592 -4.683 -1.066 1.00 0.00 C ATOM 627 CH2 TRP A 41 8.918 -4.871 -1.466 1.00 0.00 C ATOM 0 H TRP A 41 5.085 -6.209 -5.246 1.00 0.00 H new ATOM 0 HA TRP A 41 3.710 -4.734 -3.136 1.00 0.00 H new ATOM 0 HB2 TRP A 41 4.523 -3.549 -5.752 1.00 0.00 H new ATOM 0 HB3 TRP A 41 4.497 -2.832 -4.154 1.00 0.00 H new ATOM 0 HD1 TRP A 41 6.898 -3.917 -6.608 1.00 0.00 H new ATOM 0 HE1 TRP A 41 9.221 -4.438 -5.619 1.00 0.00 H new ATOM 0 HE3 TRP A 41 5.580 -4.249 -1.662 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 10.307 -4.933 -3.086 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 7.338 -4.764 -0.019 1.00 0.00 H new ATOM 0 HH2 TRP A 41 9.669 -5.090 -0.722 1.00 0.00 H new ATOM 638 N PHE A 42 1.441 -4.765 -4.110 1.00 0.00 N ATOM 639 CA PHE A 42 0.080 -4.980 -4.587 1.00 0.00 C ATOM 640 C PHE A 42 -0.576 -3.679 -5.041 1.00 0.00 C ATOM 641 O PHE A 42 -0.051 -2.598 -4.810 1.00 0.00 O ATOM 642 CB PHE A 42 -0.752 -5.629 -3.483 1.00 0.00 C ATOM 643 CG PHE A 42 -0.157 -6.904 -2.945 1.00 0.00 C ATOM 644 CD1 PHE A 42 0.163 -7.953 -3.793 1.00 0.00 C ATOM 645 CD2 PHE A 42 0.076 -7.054 -1.587 1.00 0.00 C ATOM 646 CE1 PHE A 42 0.701 -9.126 -3.296 1.00 0.00 C ATOM 647 CE2 PHE A 42 0.614 -8.223 -1.086 1.00 0.00 C ATOM 648 CZ PHE A 42 0.927 -9.260 -1.942 1.00 0.00 C ATOM 0 H PHE A 42 1.503 -4.563 -3.112 1.00 0.00 H new ATOM 0 HA PHE A 42 0.127 -5.641 -5.452 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -0.869 -4.919 -2.664 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -1.750 -5.839 -3.868 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -0.010 -7.853 -4.854 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.166 -6.246 -0.912 1.00 0.00 H new ATOM 0 HE1 PHE A 42 0.944 -9.936 -3.967 1.00 0.00 H new ATOM 0 HE2 PHE A 42 0.790 -8.326 -0.025 1.00 0.00 H new ATOM 0 HZ PHE A 42 1.348 -10.175 -1.552 1.00 0.00 H new ATOM 658 N VAL A 43 -1.720 -3.798 -5.708 1.00 0.00 N ATOM 659 CA VAL A 43 -2.463 -2.640 -6.189 1.00 0.00 C ATOM 660 C VAL A 43 -3.730 -2.447 -5.378 1.00 0.00 C ATOM 661 O VAL A 43 -4.547 -3.355 -5.263 1.00 0.00 O ATOM 662 CB VAL A 43 -2.812 -2.782 -7.688 1.00 0.00 C ATOM 663 CG1 VAL A 43 -4.063 -1.997 -8.052 1.00 0.00 C ATOM 664 CG2 VAL A 43 -1.662 -2.278 -8.511 1.00 0.00 C ATOM 0 H VAL A 43 -2.155 -4.694 -5.929 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.826 -1.764 -6.068 1.00 0.00 H new ATOM 0 HB VAL A 43 -3.001 -3.836 -7.892 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.275 -2.122 -9.114 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -4.906 -2.365 -7.468 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -3.905 -0.940 -7.836 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.902 -2.376 -9.570 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -1.478 -1.230 -8.276 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.770 -2.862 -8.286 1.00 0.00 H new ATOM 674 N GLY A 44 -3.894 -1.249 -4.842 1.00 0.00 N ATOM 675 CA GLY A 44 -4.963 -1.003 -3.895 1.00 0.00 C ATOM 676 C GLY A 44 -5.375 0.450 -3.827 1.00 0.00 C ATOM 677 O GLY A 44 -4.895 1.284 -4.603 1.00 0.00 O ATOM 0 H GLY A 44 -3.306 -0.441 -5.045 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -5.828 -1.607 -4.168 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -4.645 -1.331 -2.905 1.00 0.00 H new ATOM 681 N THR A 45 -6.263 0.749 -2.892 1.00 0.00 N ATOM 682 CA THR A 45 -6.773 2.088 -2.699 1.00 0.00 C ATOM 683 C THR A 45 -6.707 2.461 -1.223 1.00 0.00 C ATOM 684 O THR A 45 -6.986 1.639 -0.349 1.00 0.00 O ATOM 685 CB THR A 45 -8.228 2.195 -3.191 1.00 0.00 C ATOM 686 OG1 THR A 45 -8.300 1.873 -4.585 1.00 0.00 O ATOM 687 CG2 THR A 45 -8.804 3.587 -2.955 1.00 0.00 C ATOM 0 H THR A 45 -6.649 0.062 -2.244 1.00 0.00 H new ATOM 0 HA THR A 45 -6.156 2.775 -3.278 1.00 0.00 H new ATOM 0 HB THR A 45 -8.822 1.484 -2.618 1.00 0.00 H new ATOM 0 HG1 THR A 45 -9.229 1.942 -4.889 1.00 0.00 H new ATOM 0 HG21 THR A 45 -9.832 3.621 -3.316 1.00 0.00 H new ATOM 0 HG22 THR A 45 -8.786 3.812 -1.889 1.00 0.00 H new ATOM 0 HG23 THR A 45 -8.206 4.324 -3.492 1.00 0.00 H new ATOM 695 N SER A 46 -6.334 3.700 -0.964 1.00 0.00 N ATOM 696 CA SER A 46 -6.206 4.204 0.392 1.00 0.00 C ATOM 697 C SER A 46 -7.584 4.443 1.002 1.00 0.00 C ATOM 698 O SER A 46 -8.464 4.992 0.350 1.00 0.00 O ATOM 699 CB SER A 46 -5.416 5.509 0.371 1.00 0.00 C ATOM 700 OG SER A 46 -5.360 6.107 1.659 1.00 0.00 O ATOM 0 H SER A 46 -6.111 4.385 -1.686 1.00 0.00 H new ATOM 0 HA SER A 46 -5.681 3.467 0.999 1.00 0.00 H new ATOM 0 HB2 SER A 46 -4.404 5.317 0.014 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.876 6.202 -0.333 1.00 0.00 H new ATOM 0 HG SER A 46 -4.844 5.534 2.264 1.00 0.00 H new ATOM 706 N ARG A 47 -7.768 4.008 2.239 1.00 0.00 N ATOM 707 CA ARG A 47 -9.005 4.249 2.974 1.00 0.00 C ATOM 708 C ARG A 47 -9.122 5.719 3.363 1.00 0.00 C ATOM 709 O ARG A 47 -10.215 6.280 3.411 1.00 0.00 O ATOM 710 CB ARG A 47 -9.030 3.383 4.232 1.00 0.00 C ATOM 711 CG ARG A 47 -10.277 3.526 5.080 1.00 0.00 C ATOM 712 CD ARG A 47 -10.151 2.681 6.334 1.00 0.00 C ATOM 713 NE ARG A 47 -11.260 2.874 7.267 1.00 0.00 N ATOM 714 CZ ARG A 47 -11.100 3.160 8.560 1.00 0.00 C ATOM 715 NH1 ARG A 47 -9.882 3.348 9.053 1.00 0.00 N ATOM 716 NH2 ARG A 47 -12.155 3.268 9.356 1.00 0.00 N ATOM 0 H ARG A 47 -7.069 3.480 2.762 1.00 0.00 H new ATOM 0 HA ARG A 47 -9.847 3.990 2.332 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -8.926 2.338 3.939 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -8.162 3.631 4.843 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -10.426 4.572 5.349 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -11.152 3.216 4.509 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -10.099 1.629 6.053 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -9.215 2.924 6.836 1.00 0.00 H new ATOM 0 HE ARG A 47 -12.211 2.785 6.909 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -9.068 3.274 8.443 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -9.760 3.567 10.042 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -13.093 3.132 8.980 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -12.028 3.487 10.344 1.00 0.00 H new ATOM 730 N ARG A 48 -7.983 6.325 3.648 1.00 0.00 N ATOM 731 CA ARG A 48 -7.936 7.694 4.140 1.00 0.00 C ATOM 732 C ARG A 48 -8.177 8.706 3.021 1.00 0.00 C ATOM 733 O ARG A 48 -9.015 9.597 3.146 1.00 0.00 O ATOM 734 CB ARG A 48 -6.573 7.952 4.780 1.00 0.00 C ATOM 735 CG ARG A 48 -6.430 9.317 5.417 1.00 0.00 C ATOM 736 CD ARG A 48 -4.987 9.569 5.794 1.00 0.00 C ATOM 737 NE ARG A 48 -4.803 10.849 6.474 1.00 0.00 N ATOM 738 CZ ARG A 48 -3.643 11.498 6.535 1.00 0.00 C ATOM 739 NH1 ARG A 48 -2.590 11.046 5.859 1.00 0.00 N ATOM 740 NH2 ARG A 48 -3.539 12.608 7.251 1.00 0.00 N ATOM 0 H ARG A 48 -7.068 5.886 3.546 1.00 0.00 H new ATOM 0 HA ARG A 48 -8.730 7.818 4.877 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -6.391 7.190 5.538 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -5.800 7.837 4.020 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -6.773 10.087 4.725 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -7.061 9.381 6.303 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -4.638 8.764 6.441 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -4.371 9.546 4.895 1.00 0.00 H new ATOM 0 HE ARG A 48 -5.613 11.270 6.929 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -2.671 10.201 5.293 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -1.701 11.544 5.906 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -4.349 12.966 7.757 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -2.649 13.104 7.296 1.00 0.00 H new ATOM 754 N THR A 49 -7.451 8.557 1.922 1.00 0.00 N ATOM 755 CA THR A 49 -7.493 9.549 0.853 1.00 0.00 C ATOM 756 C THR A 49 -8.131 8.995 -0.425 1.00 0.00 C ATOM 757 O THR A 49 -8.345 9.726 -1.392 1.00 0.00 O ATOM 758 CB THR A 49 -6.073 10.110 0.573 1.00 0.00 C ATOM 759 OG1 THR A 49 -5.984 10.698 -0.732 1.00 0.00 O ATOM 760 CG2 THR A 49 -5.020 9.029 0.720 1.00 0.00 C ATOM 0 H THR A 49 -6.831 7.767 1.746 1.00 0.00 H new ATOM 0 HA THR A 49 -8.128 10.368 1.192 1.00 0.00 H new ATOM 0 HB THR A 49 -5.888 10.888 1.314 1.00 0.00 H new ATOM 0 HG1 THR A 49 -6.871 10.708 -1.148 1.00 0.00 H new ATOM 0 HG21 THR A 49 -4.035 9.450 0.518 1.00 0.00 H new ATOM 0 HG22 THR A 49 -5.044 8.633 1.735 1.00 0.00 H new ATOM 0 HG23 THR A 49 -5.223 8.225 0.012 1.00 0.00 H new ATOM 768 N LYS A 50 -8.433 7.697 -0.411 1.00 0.00 N ATOM 769 CA LYS A 50 -9.150 7.027 -1.502 1.00 0.00 C ATOM 770 C LYS A 50 -8.424 7.145 -2.836 1.00 0.00 C ATOM 771 O LYS A 50 -9.057 7.224 -3.887 1.00 0.00 O ATOM 772 CB LYS A 50 -10.581 7.560 -1.654 1.00 0.00 C ATOM 773 CG LYS A 50 -11.429 7.516 -0.382 1.00 0.00 C ATOM 774 CD LYS A 50 -11.329 6.188 0.362 1.00 0.00 C ATOM 775 CE LYS A 50 -11.579 4.987 -0.534 1.00 0.00 C ATOM 776 NZ LYS A 50 -12.906 5.034 -1.208 1.00 0.00 N ATOM 0 H LYS A 50 -8.187 7.076 0.360 1.00 0.00 H new ATOM 0 HA LYS A 50 -9.189 5.973 -1.226 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -10.533 8.591 -2.004 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -11.086 6.984 -2.429 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -11.117 8.322 0.283 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -12.471 7.702 -0.641 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -10.339 6.102 0.809 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -12.049 6.181 1.180 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -10.795 4.934 -1.289 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -11.511 4.076 0.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -13.065 4.145 -1.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -13.653 5.159 -0.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -12.928 5.831 -1.876 1.00 0.00 H new ATOM 790 N GLN A 51 -7.100 7.133 -2.806 1.00 0.00 N ATOM 791 CA GLN A 51 -6.336 7.173 -4.040 1.00 0.00 C ATOM 792 C GLN A 51 -6.007 5.761 -4.481 1.00 0.00 C ATOM 793 O GLN A 51 -5.967 4.842 -3.662 1.00 0.00 O ATOM 794 CB GLN A 51 -5.059 8.018 -3.924 1.00 0.00 C ATOM 795 CG GLN A 51 -4.488 8.170 -2.527 1.00 0.00 C ATOM 796 CD GLN A 51 -3.118 8.834 -2.549 1.00 0.00 C ATOM 797 OE1 GLN A 51 -2.342 8.648 -3.485 1.00 0.00 O ATOM 798 NE2 GLN A 51 -2.823 9.638 -1.543 1.00 0.00 N ATOM 0 H GLN A 51 -6.541 7.096 -1.954 1.00 0.00 H new ATOM 0 HA GLN A 51 -6.956 7.659 -4.793 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -4.294 7.574 -4.562 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -5.267 9.012 -4.320 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -5.170 8.763 -1.917 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -4.410 7.190 -2.057 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -3.490 9.769 -0.783 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -1.928 10.127 -1.527 1.00 0.00 H new ATOM 807 N PHE A 52 -5.784 5.592 -5.771 1.00 0.00 N ATOM 808 CA PHE A 52 -5.593 4.269 -6.345 1.00 0.00 C ATOM 809 C PHE A 52 -4.225 4.142 -7.012 1.00 0.00 C ATOM 810 O PHE A 52 -3.820 4.999 -7.798 1.00 0.00 O ATOM 811 CB PHE A 52 -6.714 3.985 -7.350 1.00 0.00 C ATOM 812 CG PHE A 52 -6.487 2.768 -8.200 1.00 0.00 C ATOM 813 CD1 PHE A 52 -6.502 1.501 -7.642 1.00 0.00 C ATOM 814 CD2 PHE A 52 -6.259 2.894 -9.560 1.00 0.00 C ATOM 815 CE1 PHE A 52 -6.296 0.386 -8.426 1.00 0.00 C ATOM 816 CE2 PHE A 52 -6.051 1.781 -10.348 1.00 0.00 C ATOM 817 CZ PHE A 52 -6.071 0.525 -9.781 1.00 0.00 C ATOM 0 H PHE A 52 -5.730 6.356 -6.445 1.00 0.00 H new ATOM 0 HA PHE A 52 -5.631 3.532 -5.543 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -7.651 3.865 -6.807 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -6.831 4.852 -8.001 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -6.677 1.385 -6.583 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -6.244 3.876 -10.009 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -6.311 -0.597 -7.980 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -5.873 1.894 -11.407 1.00 0.00 H new ATOM 0 HZ PHE A 52 -5.911 -0.349 -10.395 1.00 0.00 H new ATOM 827 N GLY A 53 -3.527 3.065 -6.686 1.00 0.00 N ATOM 828 CA GLY A 53 -2.241 2.786 -7.291 1.00 0.00 C ATOM 829 C GLY A 53 -1.665 1.494 -6.774 1.00 0.00 C ATOM 830 O GLY A 53 -2.399 0.609 -6.336 1.00 0.00 O ATOM 0 H GLY A 53 -3.833 2.371 -6.004 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -2.350 2.731 -8.374 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -1.552 3.604 -7.081 1.00 0.00 H new ATOM 834 N THR A 54 -0.354 1.398 -6.798 1.00 0.00 N ATOM 835 CA THR A 54 0.334 0.241 -6.272 1.00 0.00 C ATOM 836 C THR A 54 0.977 0.580 -4.939 1.00 0.00 C ATOM 837 O THR A 54 1.638 1.601 -4.789 1.00 0.00 O ATOM 838 CB THR A 54 1.413 -0.270 -7.248 1.00 0.00 C ATOM 839 OG1 THR A 54 2.217 -1.277 -6.628 1.00 0.00 O ATOM 840 CG2 THR A 54 2.292 0.871 -7.718 1.00 0.00 C ATOM 0 H THR A 54 0.262 2.116 -7.180 1.00 0.00 H new ATOM 0 HA THR A 54 -0.404 -0.549 -6.136 1.00 0.00 H new ATOM 0 HB THR A 54 0.908 -0.704 -8.111 1.00 0.00 H new ATOM 0 HG1 THR A 54 1.670 -1.791 -5.998 1.00 0.00 H new ATOM 0 HG21 THR A 54 3.047 0.489 -8.406 1.00 0.00 H new ATOM 0 HG22 THR A 54 1.680 1.616 -8.227 1.00 0.00 H new ATOM 0 HG23 THR A 54 2.782 1.330 -6.860 1.00 0.00 H new ATOM 848 N PHE A 55 0.769 -0.272 -3.970 1.00 0.00 N ATOM 849 CA PHE A 55 1.322 -0.061 -2.656 1.00 0.00 C ATOM 850 C PHE A 55 2.151 -1.267 -2.250 1.00 0.00 C ATOM 851 O PHE A 55 1.737 -2.414 -2.427 1.00 0.00 O ATOM 852 CB PHE A 55 0.213 0.205 -1.630 1.00 0.00 C ATOM 853 CG PHE A 55 -0.659 -0.989 -1.345 1.00 0.00 C ATOM 854 CD1 PHE A 55 -1.570 -1.443 -2.285 1.00 0.00 C ATOM 855 CD2 PHE A 55 -0.560 -1.662 -0.138 1.00 0.00 C ATOM 856 CE1 PHE A 55 -2.363 -2.545 -2.028 1.00 0.00 C ATOM 857 CE2 PHE A 55 -1.353 -2.763 0.125 1.00 0.00 C ATOM 858 CZ PHE A 55 -2.255 -3.204 -0.822 1.00 0.00 C ATOM 0 H PHE A 55 0.217 -1.124 -4.066 1.00 0.00 H new ATOM 0 HA PHE A 55 1.965 0.819 -2.684 1.00 0.00 H new ATOM 0 HB2 PHE A 55 0.668 0.540 -0.698 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -0.413 1.021 -1.991 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -1.661 -0.929 -3.230 1.00 0.00 H new ATOM 0 HD2 PHE A 55 0.145 -1.322 0.606 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -3.067 -2.890 -2.771 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -1.267 -3.278 1.071 1.00 0.00 H new ATOM 0 HZ PHE A 55 -2.875 -4.064 -0.618 1.00 0.00 H new ATOM 868 N PRO A 56 3.348 -1.017 -1.731 1.00 0.00 N ATOM 869 CA PRO A 56 4.240 -2.071 -1.271 1.00 0.00 C ATOM 870 C PRO A 56 3.600 -2.913 -0.173 1.00 0.00 C ATOM 871 O PRO A 56 3.342 -2.416 0.926 1.00 0.00 O ATOM 872 CB PRO A 56 5.453 -1.311 -0.725 1.00 0.00 C ATOM 873 CG PRO A 56 5.385 0.038 -1.355 1.00 0.00 C ATOM 874 CD PRO A 56 3.926 0.323 -1.563 1.00 0.00 C ATOM 0 HA PRO A 56 4.492 -2.771 -2.068 1.00 0.00 H new ATOM 0 HB2 PRO A 56 5.417 -1.240 0.362 1.00 0.00 H new ATOM 0 HB3 PRO A 56 6.383 -1.818 -0.980 1.00 0.00 H new ATOM 0 HG2 PRO A 56 5.842 0.792 -0.714 1.00 0.00 H new ATOM 0 HG3 PRO A 56 5.925 0.054 -2.302 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.492 0.846 -0.711 1.00 0.00 H new ATOM 0 HD3 PRO A 56 3.758 0.948 -2.440 1.00 0.00 H new ATOM 882 N GLY A 57 3.367 -4.195 -0.468 1.00 0.00 N ATOM 883 CA GLY A 57 2.757 -5.105 0.493 1.00 0.00 C ATOM 884 C GLY A 57 3.690 -5.458 1.642 1.00 0.00 C ATOM 885 O GLY A 57 3.522 -6.478 2.305 1.00 0.00 O ATOM 0 H GLY A 57 3.593 -4.622 -1.366 1.00 0.00 H new ATOM 0 HA2 GLY A 57 1.851 -4.650 0.893 1.00 0.00 H new ATOM 0 HA3 GLY A 57 2.456 -6.019 -0.019 1.00 0.00 H new ATOM 889 N ASN A 58 4.674 -4.603 1.866 1.00 0.00 N ATOM 890 CA ASN A 58 5.661 -4.799 2.908 1.00 0.00 C ATOM 891 C ASN A 58 5.307 -3.934 4.113 1.00 0.00 C ATOM 892 O ASN A 58 5.693 -4.223 5.241 1.00 0.00 O ATOM 893 CB ASN A 58 7.041 -4.417 2.365 1.00 0.00 C ATOM 894 CG ASN A 58 8.206 -5.030 3.133 1.00 0.00 C ATOM 895 OD1 ASN A 58 9.244 -5.327 2.548 1.00 0.00 O ATOM 896 ND2 ASN A 58 8.062 -5.212 4.435 1.00 0.00 N ATOM 0 H ASN A 58 4.809 -3.749 1.325 1.00 0.00 H new ATOM 0 HA ASN A 58 5.675 -5.844 3.219 1.00 0.00 H new ATOM 0 HB2 ASN A 58 7.106 -4.725 1.321 1.00 0.00 H new ATOM 0 HB3 ASN A 58 7.139 -3.332 2.384 1.00 0.00 H new ATOM 0 HD21 ASN A 58 8.826 -5.609 4.982 1.00 0.00 H new ATOM 0 HD22 ASN A 58 7.187 -4.955 4.892 1.00 0.00 H new ATOM 903 N TYR A 59 4.547 -2.874 3.863 1.00 0.00 N ATOM 904 CA TYR A 59 4.199 -1.924 4.911 1.00 0.00 C ATOM 905 C TYR A 59 2.743 -2.068 5.297 1.00 0.00 C ATOM 906 O TYR A 59 2.140 -1.134 5.818 1.00 0.00 O ATOM 907 CB TYR A 59 4.454 -0.490 4.448 1.00 0.00 C ATOM 908 CG TYR A 59 5.838 -0.263 3.889 1.00 0.00 C ATOM 909 CD1 TYR A 59 6.971 -0.410 4.679 1.00 0.00 C ATOM 910 CD2 TYR A 59 6.007 0.083 2.558 1.00 0.00 C ATOM 911 CE1 TYR A 59 8.234 -0.212 4.155 1.00 0.00 C ATOM 912 CE2 TYR A 59 7.260 0.278 2.025 1.00 0.00 C ATOM 913 CZ TYR A 59 8.373 0.129 2.826 1.00 0.00 C ATOM 914 OH TYR A 59 9.628 0.319 2.295 1.00 0.00 O ATOM 0 H TYR A 59 4.161 -2.652 2.945 1.00 0.00 H new ATOM 0 HA TYR A 59 4.826 -2.139 5.776 1.00 0.00 H new ATOM 0 HB2 TYR A 59 3.718 -0.228 3.687 1.00 0.00 H new ATOM 0 HB3 TYR A 59 4.297 0.186 5.289 1.00 0.00 H new ATOM 0 HD1 TYR A 59 6.863 -0.683 5.718 1.00 0.00 H new ATOM 0 HD2 TYR A 59 5.139 0.202 1.927 1.00 0.00 H new ATOM 0 HE1 TYR A 59 9.106 -0.324 4.782 1.00 0.00 H new ATOM 0 HE2 TYR A 59 7.372 0.546 0.985 1.00 0.00 H new ATOM 0 HH TYR A 59 9.550 0.553 1.347 1.00 0.00 H new ATOM 924 N VAL A 60 2.181 -3.235 5.039 1.00 0.00 N ATOM 925 CA VAL A 60 0.786 -3.499 5.328 1.00 0.00 C ATOM 926 C VAL A 60 0.631 -4.938 5.801 1.00 0.00 C ATOM 927 O VAL A 60 1.478 -5.789 5.517 1.00 0.00 O ATOM 928 CB VAL A 60 -0.125 -3.247 4.096 1.00 0.00 C ATOM 929 CG1 VAL A 60 -0.121 -1.775 3.703 1.00 0.00 C ATOM 930 CG2 VAL A 60 0.312 -4.107 2.923 1.00 0.00 C ATOM 0 H VAL A 60 2.678 -4.023 4.624 1.00 0.00 H new ATOM 0 HA VAL A 60 0.471 -2.809 6.111 1.00 0.00 H new ATOM 0 HB VAL A 60 -1.143 -3.523 4.371 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -0.767 -1.628 2.838 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -0.488 -1.175 4.536 1.00 0.00 H new ATOM 0 HG13 VAL A 60 0.895 -1.468 3.454 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -0.339 -3.916 2.070 1.00 0.00 H new ATOM 0 HG22 VAL A 60 1.341 -3.864 2.657 1.00 0.00 H new ATOM 0 HG23 VAL A 60 0.248 -5.159 3.200 1.00 0.00 H new ATOM 940 N LYS A 61 -0.428 -5.201 6.539 1.00 0.00 N ATOM 941 CA LYS A 61 -0.676 -6.537 7.074 1.00 0.00 C ATOM 942 C LYS A 61 -2.045 -7.052 6.651 1.00 0.00 C ATOM 943 O LYS A 61 -3.028 -6.312 6.691 1.00 0.00 O ATOM 944 CB LYS A 61 -0.570 -6.539 8.602 1.00 0.00 C ATOM 945 CG LYS A 61 -0.824 -5.184 9.242 1.00 0.00 C ATOM 946 CD LYS A 61 -1.087 -5.272 10.741 1.00 0.00 C ATOM 947 CE LYS A 61 0.052 -5.918 11.531 1.00 0.00 C ATOM 948 NZ LYS A 61 0.108 -7.397 11.373 1.00 0.00 N ATOM 0 H LYS A 61 -1.136 -4.510 6.786 1.00 0.00 H new ATOM 0 HA LYS A 61 0.086 -7.201 6.666 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -1.283 -7.259 9.004 1.00 0.00 H new ATOM 0 HB3 LYS A 61 0.425 -6.883 8.886 1.00 0.00 H new ATOM 0 HG2 LYS A 61 0.037 -4.539 9.067 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -1.679 -4.713 8.756 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -1.262 -4.269 11.129 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -2.001 -5.842 10.907 1.00 0.00 H new ATOM 0 HE2 LYS A 61 1.000 -5.488 11.207 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -0.064 -5.676 12.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 0.267 -7.839 12.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -0.791 -7.738 10.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 0.887 -7.648 10.731 1.00 0.00 H new ATOM 962 N PRO A 62 -2.114 -8.330 6.229 1.00 0.00 N ATOM 963 CA PRO A 62 -3.368 -8.977 5.826 1.00 0.00 C ATOM 964 C PRO A 62 -4.383 -9.001 6.958 1.00 0.00 C ATOM 965 O PRO A 62 -4.107 -9.521 8.046 1.00 0.00 O ATOM 966 CB PRO A 62 -2.947 -10.403 5.455 1.00 0.00 C ATOM 967 CG PRO A 62 -1.483 -10.322 5.200 1.00 0.00 C ATOM 968 CD PRO A 62 -0.966 -9.243 6.105 1.00 0.00 C ATOM 0 HA PRO A 62 -3.854 -8.445 5.008 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -3.168 -11.102 6.262 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -3.482 -10.755 4.573 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -0.997 -11.274 5.411 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -1.281 -10.085 4.155 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -0.661 -9.641 7.073 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -0.097 -8.742 5.679 1.00 0.00 H new ATOM 976 N LEU A 63 -5.548 -8.434 6.703 1.00 0.00 N ATOM 977 CA LEU A 63 -6.574 -8.315 7.721 1.00 0.00 C ATOM 978 C LEU A 63 -7.586 -9.452 7.623 1.00 0.00 C ATOM 979 O LEU A 63 -7.337 -10.470 6.970 1.00 0.00 O ATOM 980 CB LEU A 63 -7.277 -6.960 7.604 1.00 0.00 C ATOM 981 CG LEU A 63 -6.383 -5.740 7.829 1.00 0.00 C ATOM 982 CD1 LEU A 63 -7.192 -4.469 7.661 1.00 0.00 C ATOM 983 CD2 LEU A 63 -5.745 -5.789 9.210 1.00 0.00 C ATOM 0 H LEU A 63 -5.807 -8.047 5.795 1.00 0.00 H new ATOM 0 HA LEU A 63 -6.093 -8.382 8.697 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -7.724 -6.885 6.613 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -8.094 -6.929 8.325 1.00 0.00 H new ATOM 0 HG LEU A 63 -5.584 -5.750 7.087 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -6.549 -3.604 7.823 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -7.605 -4.431 6.653 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -8.005 -4.457 8.387 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -5.113 -4.912 9.350 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -6.525 -5.799 9.971 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -5.139 -6.691 9.299 1.00 0.00 H new