USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 422 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 47 SER OG : rot -146:sc= -1.07 USER MOD Set 1.2: A 50 THR OG1 : rot 180:sc= 0.0473 USER MOD Set 2.1: A 17 SER OG : rot 46:sc= 0.376 USER MOD Set 2.2: A 19 HIS : no HE2:sc= -0.0268 K(o=0.35,f=-4.8!) USER MOD Single : A 9 MET CE :methyl 174:sc= -4.51! (180deg=-4.62!) USER MOD Single : A 14 HIS : no HD1:sc= -1.99 X(o=-2,f=-1.8) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 44:sc= -0.32! USER MOD Single : A 27 GLN : amide:sc= -1.27 K(o=-1.3,f=-5.5!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.0462) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.382 USER MOD Single : A 58 SER OG : rot 180:sc= -0.0442 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N MET A 9 4.951 -4.448 -4.182 1.00 0.00 N ATOM 81 CA MET A 9 4.853 -3.025 -4.482 1.00 0.00 C ATOM 82 C MET A 9 3.501 -2.692 -5.105 1.00 0.00 C ATOM 83 O MET A 9 3.037 -3.383 -6.011 1.00 0.00 O ATOM 84 CB MET A 9 5.980 -2.601 -5.425 1.00 0.00 C ATOM 85 CG MET A 9 7.295 -2.323 -4.715 1.00 0.00 C ATOM 86 SD MET A 9 7.465 -0.599 -4.218 1.00 0.00 S ATOM 87 CE MET A 9 5.801 -0.242 -3.659 1.00 0.00 C ATOM 0 HA MET A 9 4.947 -2.475 -3.545 1.00 0.00 H new ATOM 0 HB2 MET A 9 6.136 -3.384 -6.167 1.00 0.00 H new ATOM 0 HB3 MET A 9 5.672 -1.706 -5.966 1.00 0.00 H new ATOM 0 HG2 MET A 9 7.369 -2.960 -3.834 1.00 0.00 H new ATOM 0 HG3 MET A 9 8.122 -2.591 -5.373 1.00 0.00 H new ATOM 0 HE1 MET A 9 5.771 0.756 -3.221 1.00 0.00 H new ATOM 0 HE2 MET A 9 5.115 -0.288 -4.505 1.00 0.00 H new ATOM 0 HE3 MET A 9 5.503 -0.976 -2.911 1.00 0.00 H new ATOM 97 N PHE A 10 2.873 -1.629 -4.612 1.00 0.00 N ATOM 98 CA PHE A 10 1.574 -1.205 -5.120 1.00 0.00 C ATOM 99 C PHE A 10 1.419 0.310 -5.023 1.00 0.00 C ATOM 100 O PHE A 10 1.493 0.885 -3.937 1.00 0.00 O ATOM 101 CB PHE A 10 0.450 -1.894 -4.343 1.00 0.00 C ATOM 102 CG PHE A 10 0.260 -3.337 -4.717 1.00 0.00 C ATOM 103 CD1 PHE A 10 -0.607 -3.693 -5.738 1.00 0.00 C ATOM 104 CD2 PHE A 10 0.948 -4.336 -4.048 1.00 0.00 C ATOM 105 CE1 PHE A 10 -0.784 -5.020 -6.084 1.00 0.00 C ATOM 106 CE2 PHE A 10 0.775 -5.664 -4.390 1.00 0.00 C ATOM 107 CZ PHE A 10 -0.092 -6.006 -5.409 1.00 0.00 C ATOM 0 H PHE A 10 3.243 -1.046 -3.861 1.00 0.00 H new ATOM 0 HA PHE A 10 1.511 -1.492 -6.170 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.663 -1.828 -3.276 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.482 -1.356 -4.515 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.150 -2.926 -6.269 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.627 -4.074 -3.250 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.463 -5.285 -6.881 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.317 -6.433 -3.861 1.00 0.00 H new ATOM 0 HZ PHE A 10 -0.229 -7.043 -5.678 1.00 0.00 H new ATOM 117 N VAL A 11 1.204 0.951 -6.168 1.00 0.00 N ATOM 118 CA VAL A 11 1.039 2.399 -6.213 1.00 0.00 C ATOM 119 C VAL A 11 -0.428 2.789 -6.075 1.00 0.00 C ATOM 120 O VAL A 11 -1.318 1.946 -6.185 1.00 0.00 O ATOM 121 CB VAL A 11 1.594 2.986 -7.525 1.00 0.00 C ATOM 122 CG1 VAL A 11 1.604 4.506 -7.467 1.00 0.00 C ATOM 123 CG2 VAL A 11 2.988 2.445 -7.802 1.00 0.00 C ATOM 0 H VAL A 11 1.140 0.491 -7.076 1.00 0.00 H new ATOM 0 HA VAL A 11 1.601 2.808 -5.374 1.00 0.00 H new ATOM 0 HB VAL A 11 0.942 2.682 -8.344 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.999 4.903 -8.402 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.588 4.871 -7.318 1.00 0.00 H new ATOM 0 HG13 VAL A 11 2.232 4.834 -6.639 1.00 0.00 H new ATOM 0 HG21 VAL A 11 3.365 2.870 -8.732 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.653 2.717 -6.983 1.00 0.00 H new ATOM 0 HG23 VAL A 11 2.946 1.359 -7.890 1.00 0.00 H new ATOM 133 N ALA A 12 -0.673 4.073 -5.834 1.00 0.00 N ATOM 134 CA ALA A 12 -2.033 4.576 -5.683 1.00 0.00 C ATOM 135 C ALA A 12 -2.523 5.228 -6.972 1.00 0.00 C ATOM 136 O ALA A 12 -3.622 4.938 -7.448 1.00 0.00 O ATOM 137 CB ALA A 12 -2.106 5.564 -4.528 1.00 0.00 C ATOM 0 H ALA A 12 0.053 4.784 -5.739 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.685 3.730 -5.464 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.127 5.931 -4.427 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.806 5.068 -3.605 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.437 6.402 -4.723 1.00 0.00 H new ATOM 143 N LEU A 13 -1.703 6.110 -7.531 1.00 0.00 N ATOM 144 CA LEU A 13 -2.053 6.805 -8.766 1.00 0.00 C ATOM 145 C LEU A 13 -3.378 7.547 -8.616 1.00 0.00 C ATOM 146 O LEU A 13 -4.088 7.774 -9.595 1.00 0.00 O ATOM 147 CB LEU A 13 -2.140 5.812 -9.926 1.00 0.00 C ATOM 148 CG LEU A 13 -1.074 4.716 -9.953 1.00 0.00 C ATOM 149 CD1 LEU A 13 -1.544 3.494 -9.179 1.00 0.00 C ATOM 150 CD2 LEU A 13 -0.731 4.341 -11.387 1.00 0.00 C ATOM 0 H LEU A 13 -0.791 6.362 -7.150 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.271 7.534 -8.978 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.121 5.337 -9.898 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.083 6.370 -10.861 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.174 5.100 -9.473 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.772 2.725 -9.210 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.738 3.772 -8.143 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.459 3.108 -9.629 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.029 3.560 -11.387 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.626 3.977 -11.892 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.350 5.218 -11.911 1.00 0.00 H new ATOM 162 N HIS A 14 -3.703 7.924 -7.383 1.00 0.00 N ATOM 163 CA HIS A 14 -4.941 8.643 -7.105 1.00 0.00 C ATOM 164 C HIS A 14 -4.897 9.287 -5.723 1.00 0.00 C ATOM 165 O HIS A 14 -4.138 8.860 -4.851 1.00 0.00 O ATOM 166 CB HIS A 14 -6.138 7.697 -7.202 1.00 0.00 C ATOM 167 CG HIS A 14 -6.589 7.444 -8.608 1.00 0.00 C ATOM 168 ND1 HIS A 14 -7.156 8.418 -9.403 1.00 0.00 N ATOM 169 CD2 HIS A 14 -6.553 6.320 -9.361 1.00 0.00 C ATOM 170 CE1 HIS A 14 -7.451 7.903 -10.583 1.00 0.00 C ATOM 171 NE2 HIS A 14 -7.094 6.631 -10.584 1.00 0.00 N ATOM 0 H HIS A 14 -3.126 7.743 -6.561 1.00 0.00 H new ATOM 0 HA HIS A 14 -5.049 9.431 -7.850 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -5.878 6.747 -6.736 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -6.968 8.115 -6.632 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -6.170 5.357 -9.056 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -7.907 8.432 -11.407 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -7.203 5.985 -11.366 1.00 0.00 H new ATOM 180 N THR A 15 -5.714 10.317 -5.528 1.00 0.00 N ATOM 181 CA THR A 15 -5.767 11.020 -4.253 1.00 0.00 C ATOM 182 C THR A 15 -7.034 10.667 -3.482 1.00 0.00 C ATOM 183 O THR A 15 -8.115 11.179 -3.776 1.00 0.00 O ATOM 184 CB THR A 15 -5.710 12.547 -4.450 1.00 0.00 C ATOM 185 OG1 THR A 15 -4.682 12.880 -5.390 1.00 0.00 O ATOM 186 CG2 THR A 15 -5.445 13.254 -3.130 1.00 0.00 C ATOM 0 H THR A 15 -6.349 10.683 -6.238 1.00 0.00 H new ATOM 0 HA THR A 15 -4.896 10.701 -3.681 1.00 0.00 H new ATOM 0 HB THR A 15 -6.675 12.878 -4.833 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.652 13.852 -5.512 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.409 14.331 -3.295 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.244 13.021 -2.426 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.492 12.918 -2.722 1.00 0.00 H new ATOM 194 N TYR A 16 -6.895 9.789 -2.495 1.00 0.00 N ATOM 195 CA TYR A 16 -8.029 9.366 -1.683 1.00 0.00 C ATOM 196 C TYR A 16 -7.966 9.989 -0.291 1.00 0.00 C ATOM 197 O TYR A 16 -7.063 9.694 0.492 1.00 0.00 O ATOM 198 CB TYR A 16 -8.062 7.841 -1.569 1.00 0.00 C ATOM 199 CG TYR A 16 -9.217 7.319 -0.745 1.00 0.00 C ATOM 200 CD1 TYR A 16 -9.121 7.221 0.637 1.00 0.00 C ATOM 201 CD2 TYR A 16 -10.405 6.925 -1.349 1.00 0.00 C ATOM 202 CE1 TYR A 16 -10.174 6.744 1.394 1.00 0.00 C ATOM 203 CE2 TYR A 16 -11.463 6.449 -0.600 1.00 0.00 C ATOM 204 CZ TYR A 16 -11.343 6.360 0.771 1.00 0.00 C ATOM 205 OH TYR A 16 -12.394 5.885 1.521 1.00 0.00 O ATOM 0 H TYR A 16 -6.008 9.356 -2.238 1.00 0.00 H new ATOM 0 HA TYR A 16 -8.941 9.707 -2.174 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -8.117 7.412 -2.569 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -7.127 7.498 -1.126 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -8.208 7.523 1.128 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -10.502 6.992 -2.422 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -10.082 6.672 2.468 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -12.380 6.148 -1.085 1.00 0.00 H new ATOM 0 HH TYR A 16 -12.515 6.453 2.310 1.00 0.00 H new ATOM 215 N SER A 17 -8.932 10.851 0.008 1.00 0.00 N ATOM 216 CA SER A 17 -8.985 11.519 1.303 1.00 0.00 C ATOM 217 C SER A 17 -9.633 10.620 2.352 1.00 0.00 C ATOM 218 O SER A 17 -10.852 10.454 2.374 1.00 0.00 O ATOM 219 CB SER A 17 -9.761 12.833 1.192 1.00 0.00 C ATOM 220 OG SER A 17 -11.023 12.630 0.579 1.00 0.00 O ATOM 0 H SER A 17 -9.688 11.103 -0.628 1.00 0.00 H new ATOM 0 HA SER A 17 -7.963 11.734 1.615 1.00 0.00 H new ATOM 0 HB2 SER A 17 -9.900 13.262 2.184 1.00 0.00 H new ATOM 0 HB3 SER A 17 -9.183 13.552 0.612 1.00 0.00 H new ATOM 0 HG SER A 17 -11.454 11.842 0.971 1.00 0.00 H new ATOM 226 N ALA A 18 -8.808 10.043 3.219 1.00 0.00 N ATOM 227 CA ALA A 18 -9.300 9.163 4.272 1.00 0.00 C ATOM 228 C ALA A 18 -10.419 9.828 5.065 1.00 0.00 C ATOM 229 O ALA A 18 -10.314 10.993 5.449 1.00 0.00 O ATOM 230 CB ALA A 18 -8.161 8.760 5.197 1.00 0.00 C ATOM 0 H ALA A 18 -7.796 10.169 3.213 1.00 0.00 H new ATOM 0 HA ALA A 18 -9.707 8.267 3.803 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -8.542 8.103 5.979 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.395 8.237 4.625 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.728 9.651 5.651 1.00 0.00 H new ATOM 236 N HIS A 19 -11.491 9.080 5.308 1.00 0.00 N ATOM 237 CA HIS A 19 -12.631 9.598 6.057 1.00 0.00 C ATOM 238 C HIS A 19 -12.771 8.882 7.397 1.00 0.00 C ATOM 239 O HIS A 19 -13.346 9.422 8.342 1.00 0.00 O ATOM 240 CB HIS A 19 -13.916 9.439 5.244 1.00 0.00 C ATOM 241 CG HIS A 19 -14.119 10.521 4.228 1.00 0.00 C ATOM 242 ND1 HIS A 19 -13.084 11.086 3.513 1.00 0.00 N ATOM 243 CD2 HIS A 19 -15.247 11.140 3.807 1.00 0.00 C ATOM 244 CE1 HIS A 19 -13.566 12.007 2.698 1.00 0.00 C ATOM 245 NE2 HIS A 19 -14.876 12.059 2.856 1.00 0.00 N ATOM 0 H HIS A 19 -11.594 8.114 4.997 1.00 0.00 H new ATOM 0 HA HIS A 19 -12.459 10.657 6.247 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -13.899 8.474 4.737 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -14.768 9.426 5.924 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -12.100 10.832 3.600 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -16.251 10.947 4.154 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -12.987 12.614 2.018 1.00 0.00 H new ATOM 254 N ARG A 20 -12.243 7.665 7.470 1.00 0.00 N ATOM 255 CA ARG A 20 -12.312 6.875 8.694 1.00 0.00 C ATOM 256 C ARG A 20 -10.915 6.595 9.239 1.00 0.00 C ATOM 257 O ARG A 20 -9.914 6.689 8.528 1.00 0.00 O ATOM 258 CB ARG A 20 -13.044 5.556 8.435 1.00 0.00 C ATOM 259 CG ARG A 20 -14.550 5.651 8.610 1.00 0.00 C ATOM 260 CD ARG A 20 -14.964 5.354 10.043 1.00 0.00 C ATOM 261 NE ARG A 20 -16.403 5.135 10.163 1.00 0.00 N ATOM 262 CZ ARG A 20 -16.967 4.506 11.188 1.00 0.00 C ATOM 263 NH1 ARG A 20 -16.218 4.037 12.176 1.00 0.00 N ATOM 264 NH2 ARG A 20 -18.284 4.345 11.225 1.00 0.00 N ATOM 0 H ARG A 20 -11.763 7.204 6.697 1.00 0.00 H new ATOM 0 HA ARG A 20 -12.865 7.450 9.437 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -12.825 5.222 7.421 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -12.655 4.795 9.112 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -14.887 6.650 8.332 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -15.041 4.949 7.935 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -14.432 4.471 10.398 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -14.669 6.184 10.685 1.00 0.00 H new ATOM 0 HE ARG A 20 -17.008 5.484 9.419 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -15.206 4.159 12.151 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -16.654 3.554 12.962 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -18.863 4.704 10.466 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -18.717 3.862 12.012 1.00 0.00 H new ATOM 278 N PRO A 21 -10.843 6.243 10.531 1.00 0.00 N ATOM 279 CA PRO A 21 -9.574 5.942 11.200 1.00 0.00 C ATOM 280 C PRO A 21 -8.954 4.638 10.710 1.00 0.00 C ATOM 281 O PRO A 21 -7.895 4.227 11.182 1.00 0.00 O ATOM 282 CB PRO A 21 -9.969 5.824 12.675 1.00 0.00 C ATOM 283 CG PRO A 21 -11.409 5.442 12.651 1.00 0.00 C ATOM 284 CD PRO A 21 -11.995 6.111 11.438 1.00 0.00 C ATOM 0 HA PRO A 21 -8.821 6.706 11.005 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -9.368 5.072 13.187 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -9.818 6.766 13.202 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -11.525 4.360 12.594 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -11.915 5.769 13.560 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -12.790 5.512 10.993 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -12.426 7.081 11.683 1.00 0.00 H new ATOM 292 N GLU A 22 -9.622 3.992 9.759 1.00 0.00 N ATOM 293 CA GLU A 22 -9.136 2.733 9.205 1.00 0.00 C ATOM 294 C GLU A 22 -8.721 2.905 7.747 1.00 0.00 C ATOM 295 O GLU A 22 -7.897 2.150 7.232 1.00 0.00 O ATOM 296 CB GLU A 22 -10.212 1.652 9.317 1.00 0.00 C ATOM 297 CG GLU A 22 -11.353 1.823 8.328 1.00 0.00 C ATOM 298 CD GLU A 22 -12.592 1.045 8.725 1.00 0.00 C ATOM 299 OE1 GLU A 22 -13.172 1.356 9.787 1.00 0.00 O ATOM 300 OE2 GLU A 22 -12.981 0.125 7.976 1.00 0.00 O ATOM 0 H GLU A 22 -10.500 4.319 9.356 1.00 0.00 H new ATOM 0 HA GLU A 22 -8.262 2.426 9.779 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -9.752 0.676 9.162 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -10.616 1.657 10.329 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -11.603 2.881 8.248 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -11.025 1.497 7.341 1.00 0.00 H new ATOM 307 N GLU A 23 -9.299 3.904 7.087 1.00 0.00 N ATOM 308 CA GLU A 23 -8.991 4.174 5.687 1.00 0.00 C ATOM 309 C GLU A 23 -7.574 4.721 5.538 1.00 0.00 C ATOM 310 O GLU A 23 -7.020 5.304 6.471 1.00 0.00 O ATOM 311 CB GLU A 23 -9.997 5.167 5.103 1.00 0.00 C ATOM 312 CG GLU A 23 -11.332 4.539 4.740 1.00 0.00 C ATOM 313 CD GLU A 23 -12.378 5.570 4.362 1.00 0.00 C ATOM 314 OE1 GLU A 23 -11.994 6.664 3.901 1.00 0.00 O ATOM 315 OE2 GLU A 23 -13.582 5.280 4.528 1.00 0.00 O ATOM 0 H GLU A 23 -9.983 4.539 7.499 1.00 0.00 H new ATOM 0 HA GLU A 23 -9.059 3.235 5.138 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -10.165 5.967 5.824 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -9.567 5.626 4.213 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -11.190 3.849 3.908 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -11.694 3.952 5.584 1.00 0.00 H new ATOM 322 N LEU A 24 -6.993 4.528 4.359 1.00 0.00 N ATOM 323 CA LEU A 24 -5.640 5.001 4.087 1.00 0.00 C ATOM 324 C LEU A 24 -5.653 6.121 3.051 1.00 0.00 C ATOM 325 O LEU A 24 -6.198 5.964 1.959 1.00 0.00 O ATOM 326 CB LEU A 24 -4.765 3.847 3.595 1.00 0.00 C ATOM 327 CG LEU A 24 -3.262 3.993 3.840 1.00 0.00 C ATOM 328 CD1 LEU A 24 -2.508 2.813 3.247 1.00 0.00 C ATOM 329 CD2 LEU A 24 -2.752 5.302 3.257 1.00 0.00 C ATOM 0 H LEU A 24 -7.437 4.048 3.577 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.225 5.394 5.015 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.104 2.930 4.076 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.928 3.724 2.524 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.088 4.005 4.916 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.440 2.934 3.431 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.854 1.890 3.712 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.688 2.769 2.173 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.681 5.389 3.440 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.939 5.319 2.183 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.270 6.137 3.729 1.00 0.00 H new ATOM 341 N ASP A 25 -5.049 7.251 3.402 1.00 0.00 N ATOM 342 CA ASP A 25 -4.988 8.397 2.502 1.00 0.00 C ATOM 343 C ASP A 25 -4.020 8.134 1.352 1.00 0.00 C ATOM 344 O ASP A 25 -2.806 8.076 1.550 1.00 0.00 O ATOM 345 CB ASP A 25 -4.562 9.651 3.267 1.00 0.00 C ATOM 346 CG ASP A 25 -5.381 9.869 4.524 1.00 0.00 C ATOM 347 OD1 ASP A 25 -5.323 9.007 5.426 1.00 0.00 O ATOM 348 OD2 ASP A 25 -6.082 10.900 4.605 1.00 0.00 O ATOM 0 H ASP A 25 -4.595 7.398 4.303 1.00 0.00 H new ATOM 0 HA ASP A 25 -5.983 8.555 2.086 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -3.508 9.570 3.533 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -4.661 10.521 2.617 1.00 0.00 H new ATOM 353 N LEU A 26 -4.566 7.974 0.152 1.00 0.00 N ATOM 354 CA LEU A 26 -3.751 7.716 -1.031 1.00 0.00 C ATOM 355 C LEU A 26 -3.273 9.022 -1.658 1.00 0.00 C ATOM 356 O LEU A 26 -3.981 10.028 -1.634 1.00 0.00 O ATOM 357 CB LEU A 26 -4.547 6.906 -2.056 1.00 0.00 C ATOM 358 CG LEU A 26 -5.252 5.658 -1.524 1.00 0.00 C ATOM 359 CD1 LEU A 26 -6.097 5.018 -2.613 1.00 0.00 C ATOM 360 CD2 LEU A 26 -4.237 4.663 -0.979 1.00 0.00 C ATOM 0 H LEU A 26 -5.569 8.018 -0.028 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.878 7.142 -0.722 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.296 7.559 -2.503 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.870 6.604 -2.855 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.912 5.956 -0.709 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.591 4.131 -2.216 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -6.848 5.729 -2.956 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.458 4.734 -3.449 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.757 3.781 -0.605 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.552 4.370 -1.774 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.675 5.125 -0.167 1.00 0.00 H new ATOM 372 N GLN A 27 -2.068 8.997 -2.219 1.00 0.00 N ATOM 373 CA GLN A 27 -1.497 10.178 -2.854 1.00 0.00 C ATOM 374 C GLN A 27 -0.992 9.852 -4.256 1.00 0.00 C ATOM 375 O GLN A 27 0.028 9.182 -4.420 1.00 0.00 O ATOM 376 CB GLN A 27 -0.354 10.737 -2.005 1.00 0.00 C ATOM 377 CG GLN A 27 -0.787 11.174 -0.614 1.00 0.00 C ATOM 378 CD GLN A 27 0.055 12.311 -0.071 1.00 0.00 C ATOM 379 OE1 GLN A 27 1.264 12.169 0.119 1.00 0.00 O ATOM 380 NE2 GLN A 27 -0.579 13.450 0.182 1.00 0.00 N ATOM 0 H GLN A 27 -1.469 8.172 -2.246 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.281 10.930 -2.936 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.424 9.979 -1.913 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.090 11.588 -2.522 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.832 11.483 -0.643 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.725 10.324 0.066 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.582 13.525 0.010 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -0.063 14.250 0.548 1.00 0.00 H new ATOM 389 N LYS A 28 -1.712 10.331 -5.265 1.00 0.00 N ATOM 390 CA LYS A 28 -1.337 10.092 -6.654 1.00 0.00 C ATOM 391 C LYS A 28 0.179 10.110 -6.819 1.00 0.00 C ATOM 392 O LYS A 28 0.812 11.160 -6.722 1.00 0.00 O ATOM 393 CB LYS A 28 -1.972 11.147 -7.563 1.00 0.00 C ATOM 394 CG LYS A 28 -2.123 10.695 -9.005 1.00 0.00 C ATOM 395 CD LYS A 28 -0.829 10.867 -9.782 1.00 0.00 C ATOM 396 CE LYS A 28 -0.725 9.865 -10.922 1.00 0.00 C ATOM 397 NZ LYS A 28 -1.421 10.346 -12.148 1.00 0.00 N ATOM 0 H LYS A 28 -2.559 10.887 -5.147 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.704 9.106 -6.939 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.953 11.411 -7.169 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.364 12.051 -7.536 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.427 9.648 -9.029 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.916 11.268 -9.486 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.775 11.880 -10.181 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.020 10.743 -9.109 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.325 9.681 -11.149 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.155 8.913 -10.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.327 9.636 -12.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.428 10.498 -11.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.994 11.241 -12.461 1.00 0.00 H new ATOM 411 N GLY A 29 0.756 8.939 -7.071 1.00 0.00 N ATOM 412 CA GLY A 29 2.194 8.843 -7.247 1.00 0.00 C ATOM 413 C GLY A 29 2.913 8.484 -5.962 1.00 0.00 C ATOM 414 O GLY A 29 3.984 9.015 -5.674 1.00 0.00 O ATOM 0 H GLY A 29 0.254 8.055 -7.156 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.415 8.092 -8.005 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.576 9.794 -7.620 1.00 0.00 H new ATOM 418 N GLU A 30 2.321 7.580 -5.187 1.00 0.00 N ATOM 419 CA GLU A 30 2.912 7.153 -3.924 1.00 0.00 C ATOM 420 C GLU A 30 3.033 5.633 -3.866 1.00 0.00 C ATOM 421 O GLU A 30 2.073 4.912 -4.134 1.00 0.00 O ATOM 422 CB GLU A 30 2.071 7.654 -2.747 1.00 0.00 C ATOM 423 CG GLU A 30 0.964 6.697 -2.340 1.00 0.00 C ATOM 424 CD GLU A 30 0.264 7.124 -1.064 1.00 0.00 C ATOM 425 OE1 GLU A 30 0.572 8.224 -0.559 1.00 0.00 O ATOM 426 OE2 GLU A 30 -0.592 6.360 -0.572 1.00 0.00 O ATOM 0 H GLU A 30 1.434 7.130 -5.411 1.00 0.00 H new ATOM 0 HA GLU A 30 3.912 7.582 -3.856 1.00 0.00 H new ATOM 0 HB2 GLU A 30 2.724 7.826 -1.892 1.00 0.00 H new ATOM 0 HB3 GLU A 30 1.630 8.616 -3.010 1.00 0.00 H new ATOM 0 HG2 GLU A 30 0.233 6.629 -3.146 1.00 0.00 H new ATOM 0 HG3 GLU A 30 1.383 5.700 -2.204 1.00 0.00 H new ATOM 433 N GLY A 31 4.222 5.153 -3.514 1.00 0.00 N ATOM 434 CA GLY A 31 4.448 3.722 -3.428 1.00 0.00 C ATOM 435 C GLY A 31 3.941 3.132 -2.127 1.00 0.00 C ATOM 436 O GLY A 31 4.461 3.440 -1.054 1.00 0.00 O ATOM 0 H GLY A 31 5.032 5.729 -3.287 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.953 3.228 -4.264 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.515 3.519 -3.524 1.00 0.00 H new ATOM 440 N ILE A 32 2.923 2.283 -2.221 1.00 0.00 N ATOM 441 CA ILE A 32 2.346 1.650 -1.042 1.00 0.00 C ATOM 442 C ILE A 32 2.781 0.192 -0.932 1.00 0.00 C ATOM 443 O ILE A 32 3.124 -0.440 -1.931 1.00 0.00 O ATOM 444 CB ILE A 32 0.807 1.714 -1.064 1.00 0.00 C ATOM 445 CG1 ILE A 32 0.337 3.169 -1.127 1.00 0.00 C ATOM 446 CG2 ILE A 32 0.230 1.018 0.158 1.00 0.00 C ATOM 447 CD1 ILE A 32 -1.054 3.330 -1.700 1.00 0.00 C ATOM 0 H ILE A 32 2.481 2.018 -3.101 1.00 0.00 H new ATOM 0 HA ILE A 32 2.712 2.203 -0.177 1.00 0.00 H new ATOM 0 HB ILE A 32 0.449 1.197 -1.954 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.359 3.593 -0.123 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.039 3.743 -1.731 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.858 1.072 0.128 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.541 -0.027 0.163 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.592 1.509 1.061 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.321 4.387 -1.715 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.077 2.936 -2.716 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -1.767 2.784 -1.083 1.00 0.00 H new ATOM 459 N ARG A 33 2.762 -0.335 0.288 1.00 0.00 N ATOM 460 CA ARG A 33 3.154 -1.718 0.528 1.00 0.00 C ATOM 461 C ARG A 33 1.986 -2.525 1.088 1.00 0.00 C ATOM 462 O ARG A 33 1.639 -2.401 2.262 1.00 0.00 O ATOM 463 CB ARG A 33 4.337 -1.775 1.497 1.00 0.00 C ATOM 464 CG ARG A 33 5.247 -2.972 1.277 1.00 0.00 C ATOM 465 CD ARG A 33 6.482 -2.902 2.161 1.00 0.00 C ATOM 466 NE ARG A 33 7.427 -3.976 1.868 1.00 0.00 N ATOM 467 CZ ARG A 33 7.214 -5.249 2.183 1.00 0.00 C ATOM 468 NH1 ARG A 33 6.095 -5.604 2.798 1.00 0.00 N ATOM 469 NH2 ARG A 33 8.122 -6.169 1.883 1.00 0.00 N ATOM 0 H ARG A 33 2.479 0.175 1.125 1.00 0.00 H new ATOM 0 HA ARG A 33 3.452 -2.155 -0.425 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.922 -0.861 1.397 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.958 -1.800 2.519 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.699 -3.891 1.487 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.549 -3.013 0.231 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.973 -1.939 2.022 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.182 -2.958 3.207 1.00 0.00 H new ATOM 0 HE ARG A 33 8.298 -3.736 1.396 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.395 -4.899 3.030 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.934 -6.582 3.039 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.985 -5.899 1.410 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.957 -7.146 2.125 1.00 0.00 H new ATOM 483 N VAL A 34 1.382 -3.350 0.238 1.00 0.00 N ATOM 484 CA VAL A 34 0.254 -4.178 0.647 1.00 0.00 C ATOM 485 C VAL A 34 0.682 -5.224 1.670 1.00 0.00 C ATOM 486 O VAL A 34 1.501 -6.096 1.377 1.00 0.00 O ATOM 487 CB VAL A 34 -0.389 -4.887 -0.559 1.00 0.00 C ATOM 488 CG1 VAL A 34 -1.260 -6.045 -0.096 1.00 0.00 C ATOM 489 CG2 VAL A 34 -1.196 -3.901 -1.389 1.00 0.00 C ATOM 0 H VAL A 34 1.655 -3.462 -0.738 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.480 -3.511 1.100 1.00 0.00 H new ATOM 0 HB VAL A 34 0.406 -5.290 -1.187 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.706 -6.534 -0.962 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.650 -6.763 0.452 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.049 -5.669 0.555 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.643 -4.420 -2.237 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.983 -3.466 -0.773 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.541 -3.109 -1.752 1.00 0.00 H new ATOM 499 N LEU A 35 0.122 -5.133 2.871 1.00 0.00 N ATOM 500 CA LEU A 35 0.445 -6.073 3.939 1.00 0.00 C ATOM 501 C LEU A 35 -0.615 -7.164 4.043 1.00 0.00 C ATOM 502 O LEU A 35 -0.362 -8.323 3.717 1.00 0.00 O ATOM 503 CB LEU A 35 0.568 -5.336 5.274 1.00 0.00 C ATOM 504 CG LEU A 35 1.147 -3.923 5.210 1.00 0.00 C ATOM 505 CD1 LEU A 35 0.574 -3.060 6.324 1.00 0.00 C ATOM 506 CD2 LEU A 35 2.666 -3.965 5.294 1.00 0.00 C ATOM 0 H LEU A 35 -0.558 -4.418 3.130 1.00 0.00 H new ATOM 0 HA LEU A 35 1.400 -6.542 3.701 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -0.421 -5.281 5.728 1.00 0.00 H new ATOM 0 HB3 LEU A 35 1.192 -5.933 5.939 1.00 0.00 H new ATOM 0 HG LEU A 35 0.867 -3.480 4.254 1.00 0.00 H new ATOM 0 HD11 LEU A 35 0.998 -2.058 6.262 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -0.509 -3.003 6.219 1.00 0.00 H new ATOM 0 HD13 LEU A 35 0.823 -3.500 7.290 1.00 0.00 H new ATOM 0 HD21 LEU A 35 3.061 -2.950 5.247 1.00 0.00 H new ATOM 0 HD22 LEU A 35 2.966 -4.428 6.234 1.00 0.00 H new ATOM 0 HD23 LEU A 35 3.061 -4.547 4.461 1.00 0.00 H new ATOM 518 N GLY A 36 -1.805 -6.785 4.498 1.00 0.00 N ATOM 519 CA GLY A 36 -2.887 -7.742 4.634 1.00 0.00 C ATOM 520 C GLY A 36 -3.934 -7.593 3.548 1.00 0.00 C ATOM 521 O GLY A 36 -3.884 -6.656 2.751 1.00 0.00 O ATOM 0 H GLY A 36 -2.039 -5.832 4.775 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.480 -8.753 4.605 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -3.359 -7.616 5.609 1.00 0.00 H new ATOM 525 N LYS A 37 -4.885 -8.521 3.514 1.00 0.00 N ATOM 526 CA LYS A 37 -5.949 -8.490 2.517 1.00 0.00 C ATOM 527 C LYS A 37 -7.319 -8.433 3.186 1.00 0.00 C ATOM 528 O LYS A 37 -7.787 -9.423 3.748 1.00 0.00 O ATOM 529 CB LYS A 37 -5.863 -9.720 1.611 1.00 0.00 C ATOM 530 CG LYS A 37 -6.978 -9.797 0.583 1.00 0.00 C ATOM 531 CD LYS A 37 -6.866 -11.051 -0.269 1.00 0.00 C ATOM 532 CE LYS A 37 -7.825 -11.011 -1.448 1.00 0.00 C ATOM 533 NZ LYS A 37 -7.285 -10.203 -2.576 1.00 0.00 N ATOM 0 H LYS A 37 -4.941 -9.304 4.166 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.821 -7.592 1.913 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.903 -9.714 1.094 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -5.887 -10.618 2.228 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -7.943 -9.786 1.090 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -6.944 -8.916 -0.058 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -5.844 -11.154 -0.633 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -7.077 -11.928 0.343 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.022 -12.027 -1.791 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -8.779 -10.593 -1.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.054 -9.972 -3.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -6.871 -9.324 -2.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -6.552 -10.748 -3.074 1.00 0.00 H new ATOM 547 N TYR A 38 -7.956 -7.269 3.119 1.00 0.00 N ATOM 548 CA TYR A 38 -9.272 -7.084 3.718 1.00 0.00 C ATOM 549 C TYR A 38 -10.302 -8.001 3.067 1.00 0.00 C ATOM 550 O TYR A 38 -10.880 -8.867 3.723 1.00 0.00 O ATOM 551 CB TYR A 38 -9.716 -5.626 3.585 1.00 0.00 C ATOM 552 CG TYR A 38 -10.652 -5.174 4.684 1.00 0.00 C ATOM 553 CD1 TYR A 38 -10.254 -5.197 6.015 1.00 0.00 C ATOM 554 CD2 TYR A 38 -11.934 -4.726 4.390 1.00 0.00 C ATOM 555 CE1 TYR A 38 -11.106 -4.787 7.022 1.00 0.00 C ATOM 556 CE2 TYR A 38 -12.792 -4.312 5.391 1.00 0.00 C ATOM 557 CZ TYR A 38 -12.373 -4.345 6.705 1.00 0.00 C ATOM 558 OH TYR A 38 -13.226 -3.935 7.704 1.00 0.00 O ATOM 0 H TYR A 38 -7.582 -6.440 2.656 1.00 0.00 H new ATOM 0 HA TYR A 38 -9.200 -7.341 4.775 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -8.834 -4.985 3.584 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -10.209 -5.492 2.622 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -9.262 -5.541 6.267 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -12.265 -4.701 3.362 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -10.782 -4.813 8.052 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -13.785 -3.965 5.146 1.00 0.00 H new ATOM 0 HH TYR A 38 -14.078 -3.653 7.311 1.00 0.00 H new ATOM 568 N GLN A 39 -10.525 -7.805 1.772 1.00 0.00 N ATOM 569 CA GLN A 39 -11.485 -8.614 1.031 1.00 0.00 C ATOM 570 C GLN A 39 -11.459 -8.267 -0.454 1.00 0.00 C ATOM 571 O GLN A 39 -10.769 -7.337 -0.872 1.00 0.00 O ATOM 572 CB GLN A 39 -12.895 -8.411 1.589 1.00 0.00 C ATOM 573 CG GLN A 39 -13.389 -6.977 1.486 1.00 0.00 C ATOM 574 CD GLN A 39 -14.901 -6.884 1.434 1.00 0.00 C ATOM 575 OE1 GLN A 39 -15.578 -7.013 2.454 1.00 0.00 O ATOM 576 NE2 GLN A 39 -15.439 -6.657 0.241 1.00 0.00 N ATOM 0 H GLN A 39 -10.054 -7.093 1.214 1.00 0.00 H new ATOM 0 HA GLN A 39 -11.204 -9.661 1.146 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -13.586 -9.064 1.055 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -12.911 -8.718 2.635 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -13.023 -6.408 2.341 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -12.969 -6.515 0.592 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -14.839 -6.557 -0.578 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -16.452 -6.583 0.144 1.00 0.00 H new ATOM 585 N ASP A 40 -12.214 -9.020 -1.246 1.00 0.00 N ATOM 586 CA ASP A 40 -12.278 -8.791 -2.685 1.00 0.00 C ATOM 587 C ASP A 40 -12.631 -7.339 -2.989 1.00 0.00 C ATOM 588 O ASP A 40 -13.790 -6.937 -2.891 1.00 0.00 O ATOM 589 CB ASP A 40 -13.306 -9.724 -3.326 1.00 0.00 C ATOM 590 CG ASP A 40 -12.719 -11.076 -3.683 1.00 0.00 C ATOM 591 OD1 ASP A 40 -11.647 -11.106 -4.324 1.00 0.00 O ATOM 592 OD2 ASP A 40 -13.330 -12.102 -3.321 1.00 0.00 O ATOM 0 H ASP A 40 -12.790 -9.794 -0.916 1.00 0.00 H new ATOM 0 HA ASP A 40 -11.295 -9.003 -3.106 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -14.142 -9.864 -2.641 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -13.706 -9.256 -4.226 1.00 0.00 H new ATOM 597 N GLY A 41 -11.623 -6.554 -3.359 1.00 0.00 N ATOM 598 CA GLY A 41 -11.848 -5.155 -3.670 1.00 0.00 C ATOM 599 C GLY A 41 -11.153 -4.225 -2.695 1.00 0.00 C ATOM 600 O GLY A 41 -10.829 -3.087 -3.036 1.00 0.00 O ATOM 0 H GLY A 41 -10.655 -6.863 -3.449 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -11.493 -4.949 -4.680 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -12.919 -4.952 -3.661 1.00 0.00 H new ATOM 604 N TRP A 42 -10.925 -4.709 -1.480 1.00 0.00 N ATOM 605 CA TRP A 42 -10.265 -3.912 -0.452 1.00 0.00 C ATOM 606 C TRP A 42 -9.025 -4.624 0.077 1.00 0.00 C ATOM 607 O TRP A 42 -9.057 -5.822 0.359 1.00 0.00 O ATOM 608 CB TRP A 42 -11.232 -3.625 0.698 1.00 0.00 C ATOM 609 CG TRP A 42 -12.358 -2.714 0.314 1.00 0.00 C ATOM 610 CD1 TRP A 42 -13.608 -3.083 -0.094 1.00 0.00 C ATOM 611 CD2 TRP A 42 -12.336 -1.282 0.299 1.00 0.00 C ATOM 612 NE1 TRP A 42 -14.364 -1.967 -0.362 1.00 0.00 N ATOM 613 CE2 TRP A 42 -13.607 -0.850 -0.127 1.00 0.00 C ATOM 614 CE3 TRP A 42 -11.367 -0.323 0.607 1.00 0.00 C ATOM 615 CZ2 TRP A 42 -13.931 0.499 -0.253 1.00 0.00 C ATOM 616 CZ3 TRP A 42 -11.689 1.014 0.481 1.00 0.00 C ATOM 617 CH2 TRP A 42 -12.963 1.416 0.054 1.00 0.00 C ATOM 0 H TRP A 42 -11.187 -5.649 -1.182 1.00 0.00 H new ATOM 0 HA TRP A 42 -9.955 -2.969 -0.902 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -11.644 -4.567 1.061 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -10.679 -3.179 1.525 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -13.952 -4.102 -0.192 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -15.332 -1.970 -0.684 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -10.383 -0.622 0.938 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -14.912 0.810 -0.581 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -10.947 1.763 0.715 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -13.184 2.469 -0.034 1.00 0.00 H new ATOM 628 N LEU A 43 -7.932 -3.880 0.209 1.00 0.00 N ATOM 629 CA LEU A 43 -6.680 -4.441 0.704 1.00 0.00 C ATOM 630 C LEU A 43 -6.044 -3.520 1.741 1.00 0.00 C ATOM 631 O LEU A 43 -6.338 -2.326 1.791 1.00 0.00 O ATOM 632 CB LEU A 43 -5.708 -4.672 -0.454 1.00 0.00 C ATOM 633 CG LEU A 43 -6.313 -5.257 -1.731 1.00 0.00 C ATOM 634 CD1 LEU A 43 -5.349 -5.103 -2.897 1.00 0.00 C ATOM 635 CD2 LEU A 43 -6.677 -6.720 -1.527 1.00 0.00 C ATOM 0 H LEU A 43 -7.888 -2.887 -0.020 1.00 0.00 H new ATOM 0 HA LEU A 43 -6.901 -5.396 1.180 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -5.237 -3.721 -0.702 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -4.918 -5.340 -0.111 1.00 0.00 H new ATOM 0 HG LEU A 43 -7.224 -4.706 -1.964 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -5.796 -5.525 -3.797 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.138 -4.046 -3.058 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -4.420 -5.628 -2.673 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -7.106 -7.120 -2.446 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -5.781 -7.285 -1.269 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -7.405 -6.805 -0.720 1.00 0.00 H new ATOM 647 N LYS A 44 -5.168 -4.083 2.566 1.00 0.00 N ATOM 648 CA LYS A 44 -4.486 -3.314 3.600 1.00 0.00 C ATOM 649 C LYS A 44 -3.004 -3.157 3.274 1.00 0.00 C ATOM 650 O LYS A 44 -2.302 -4.140 3.044 1.00 0.00 O ATOM 651 CB LYS A 44 -4.650 -3.993 4.962 1.00 0.00 C ATOM 652 CG LYS A 44 -3.817 -3.358 6.062 1.00 0.00 C ATOM 653 CD LYS A 44 -4.182 -3.914 7.429 1.00 0.00 C ATOM 654 CE LYS A 44 -3.824 -2.940 8.540 1.00 0.00 C ATOM 655 NZ LYS A 44 -4.114 -3.504 9.887 1.00 0.00 N ATOM 0 H LYS A 44 -4.913 -5.070 2.539 1.00 0.00 H new ATOM 0 HA LYS A 44 -4.939 -2.323 3.638 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -5.701 -3.962 5.250 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -4.375 -5.044 4.870 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.759 -3.535 5.867 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.966 -2.278 6.056 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -5.250 -4.129 7.462 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.662 -4.858 7.590 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -2.766 -2.686 8.473 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -4.384 -2.014 8.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -3.856 -2.810 10.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.128 -3.723 9.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -3.561 -4.374 10.026 1.00 0.00 H new ATOM 669 N GLY A 45 -2.535 -1.913 3.256 1.00 0.00 N ATOM 670 CA GLY A 45 -1.139 -1.651 2.958 1.00 0.00 C ATOM 671 C GLY A 45 -0.610 -0.431 3.687 1.00 0.00 C ATOM 672 O GLY A 45 -1.381 0.358 4.234 1.00 0.00 O ATOM 0 H GLY A 45 -3.097 -1.082 3.442 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -0.543 -2.521 3.232 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -1.020 -1.509 1.884 1.00 0.00 H new ATOM 676 N LEU A 46 0.709 -0.277 3.696 1.00 0.00 N ATOM 677 CA LEU A 46 1.342 0.855 4.365 1.00 0.00 C ATOM 678 C LEU A 46 2.002 1.786 3.353 1.00 0.00 C ATOM 679 O LEU A 46 2.929 1.392 2.645 1.00 0.00 O ATOM 680 CB LEU A 46 2.380 0.361 5.374 1.00 0.00 C ATOM 681 CG LEU A 46 3.374 1.407 5.881 1.00 0.00 C ATOM 682 CD1 LEU A 46 4.409 1.721 4.813 1.00 0.00 C ATOM 683 CD2 LEU A 46 2.645 2.672 6.309 1.00 0.00 C ATOM 0 H LEU A 46 1.361 -0.921 3.248 1.00 0.00 H new ATOM 0 HA LEU A 46 0.568 1.413 4.893 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.853 -0.056 6.232 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.942 -0.454 4.918 1.00 0.00 H new ATOM 0 HG LEU A 46 3.891 0.999 6.749 1.00 0.00 H new ATOM 0 HD11 LEU A 46 5.108 2.467 5.192 1.00 0.00 H new ATOM 0 HD12 LEU A 46 4.953 0.812 4.555 1.00 0.00 H new ATOM 0 HD13 LEU A 46 3.910 2.109 3.925 1.00 0.00 H new ATOM 0 HD21 LEU A 46 3.368 3.405 6.667 1.00 0.00 H new ATOM 0 HD22 LEU A 46 2.101 3.084 5.459 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.943 2.435 7.108 1.00 0.00 H new ATOM 695 N SER A 47 1.521 3.023 3.293 1.00 0.00 N ATOM 696 CA SER A 47 2.063 4.010 2.367 1.00 0.00 C ATOM 697 C SER A 47 3.536 4.279 2.661 1.00 0.00 C ATOM 698 O SER A 47 3.891 4.736 3.748 1.00 0.00 O ATOM 699 CB SER A 47 1.268 5.314 2.455 1.00 0.00 C ATOM 700 OG SER A 47 1.396 6.071 1.263 1.00 0.00 O ATOM 0 H SER A 47 0.757 3.366 3.875 1.00 0.00 H new ATOM 0 HA SER A 47 1.979 3.609 1.357 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.217 5.091 2.637 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.620 5.902 3.303 1.00 0.00 H new ATOM 0 HG SER A 47 1.389 7.027 1.480 1.00 0.00 H new ATOM 706 N LEU A 48 4.389 3.993 1.684 1.00 0.00 N ATOM 707 CA LEU A 48 5.825 4.203 1.836 1.00 0.00 C ATOM 708 C LEU A 48 6.173 5.684 1.728 1.00 0.00 C ATOM 709 O LEU A 48 7.306 6.088 1.991 1.00 0.00 O ATOM 710 CB LEU A 48 6.592 3.409 0.777 1.00 0.00 C ATOM 711 CG LEU A 48 6.207 1.936 0.635 1.00 0.00 C ATOM 712 CD1 LEU A 48 6.531 1.433 -0.763 1.00 0.00 C ATOM 713 CD2 LEU A 48 6.920 1.095 1.684 1.00 0.00 C ATOM 0 H LEU A 48 4.112 3.615 0.778 1.00 0.00 H new ATOM 0 HA LEU A 48 6.116 3.851 2.826 1.00 0.00 H new ATOM 0 HB2 LEU A 48 6.450 3.896 -0.188 1.00 0.00 H new ATOM 0 HB3 LEU A 48 7.656 3.465 1.009 1.00 0.00 H new ATOM 0 HG LEU A 48 5.132 1.844 0.793 1.00 0.00 H new ATOM 0 HD11 LEU A 48 6.250 0.383 -0.846 1.00 0.00 H new ATOM 0 HD12 LEU A 48 5.975 2.016 -1.497 1.00 0.00 H new ATOM 0 HD13 LEU A 48 7.600 1.539 -0.949 1.00 0.00 H new ATOM 0 HD21 LEU A 48 6.634 0.050 1.568 1.00 0.00 H new ATOM 0 HD22 LEU A 48 7.998 1.193 1.557 1.00 0.00 H new ATOM 0 HD23 LEU A 48 6.639 1.440 2.679 1.00 0.00 H new ATOM 725 N LEU A 49 5.190 6.490 1.341 1.00 0.00 N ATOM 726 CA LEU A 49 5.391 7.929 1.200 1.00 0.00 C ATOM 727 C LEU A 49 5.102 8.650 2.512 1.00 0.00 C ATOM 728 O LEU A 49 5.997 9.236 3.122 1.00 0.00 O ATOM 729 CB LEU A 49 4.494 8.483 0.092 1.00 0.00 C ATOM 730 CG LEU A 49 4.513 10.000 -0.091 1.00 0.00 C ATOM 731 CD1 LEU A 49 4.184 10.369 -1.530 1.00 0.00 C ATOM 732 CD2 LEU A 49 3.538 10.666 0.868 1.00 0.00 C ATOM 0 H LEU A 49 4.246 6.172 1.119 1.00 0.00 H new ATOM 0 HA LEU A 49 6.434 8.101 0.934 1.00 0.00 H new ATOM 0 HB2 LEU A 49 4.787 8.020 -0.850 1.00 0.00 H new ATOM 0 HB3 LEU A 49 3.468 8.174 0.294 1.00 0.00 H new ATOM 0 HG LEU A 49 5.517 10.361 0.135 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.202 11.453 -1.641 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.921 9.923 -2.198 1.00 0.00 H new ATOM 0 HD13 LEU A 49 3.192 9.995 -1.784 1.00 0.00 H new ATOM 0 HD21 LEU A 49 3.565 11.746 0.723 1.00 0.00 H new ATOM 0 HD22 LEU A 49 2.530 10.299 0.675 1.00 0.00 H new ATOM 0 HD23 LEU A 49 3.819 10.430 1.894 1.00 0.00 H new ATOM 744 N THR A 50 3.845 8.602 2.944 1.00 0.00 N ATOM 745 CA THR A 50 3.438 9.250 4.184 1.00 0.00 C ATOM 746 C THR A 50 3.776 8.385 5.393 1.00 0.00 C ATOM 747 O THR A 50 4.297 8.876 6.393 1.00 0.00 O ATOM 748 CB THR A 50 1.927 9.552 4.190 1.00 0.00 C ATOM 749 OG1 THR A 50 1.211 8.482 3.564 1.00 0.00 O ATOM 750 CG2 THR A 50 1.634 10.857 3.465 1.00 0.00 C ATOM 0 H THR A 50 3.092 8.121 2.453 1.00 0.00 H new ATOM 0 HA THR A 50 3.989 10.188 4.246 1.00 0.00 H new ATOM 0 HB THR A 50 1.602 9.649 5.226 1.00 0.00 H new ATOM 0 HG1 THR A 50 0.251 8.681 3.573 1.00 0.00 H new ATOM 0 HG21 THR A 50 0.561 11.050 3.482 1.00 0.00 H new ATOM 0 HG22 THR A 50 2.157 11.674 3.961 1.00 0.00 H new ATOM 0 HG23 THR A 50 1.973 10.783 2.432 1.00 0.00 H new ATOM 758 N GLY A 51 3.476 7.093 5.293 1.00 0.00 N ATOM 759 CA GLY A 51 3.757 6.181 6.386 1.00 0.00 C ATOM 760 C GLY A 51 2.509 5.800 7.158 1.00 0.00 C ATOM 761 O GLY A 51 2.578 5.486 8.346 1.00 0.00 O ATOM 0 H GLY A 51 3.044 6.663 4.475 1.00 0.00 H new ATOM 0 HA2 GLY A 51 4.226 5.280 5.992 1.00 0.00 H new ATOM 0 HA3 GLY A 51 4.474 6.642 7.065 1.00 0.00 H new ATOM 765 N ARG A 52 1.365 5.829 6.482 1.00 0.00 N ATOM 766 CA ARG A 52 0.096 5.487 7.113 1.00 0.00 C ATOM 767 C ARG A 52 -0.374 4.103 6.673 1.00 0.00 C ATOM 768 O ARG A 52 -0.051 3.644 5.577 1.00 0.00 O ATOM 769 CB ARG A 52 -0.967 6.531 6.768 1.00 0.00 C ATOM 770 CG ARG A 52 -0.480 7.964 6.906 1.00 0.00 C ATOM 771 CD ARG A 52 0.000 8.256 8.320 1.00 0.00 C ATOM 772 NE ARG A 52 -0.132 9.670 8.661 1.00 0.00 N ATOM 773 CZ ARG A 52 0.466 10.232 9.706 1.00 0.00 C ATOM 774 NH1 ARG A 52 1.232 9.504 10.506 1.00 0.00 N ATOM 775 NH2 ARG A 52 0.297 11.525 9.952 1.00 0.00 N ATOM 0 H ARG A 52 1.291 6.086 5.498 1.00 0.00 H new ATOM 0 HA ARG A 52 0.247 5.475 8.192 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -1.306 6.368 5.745 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -1.831 6.386 7.417 1.00 0.00 H new ATOM 0 HG2 ARG A 52 0.332 8.143 6.201 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -1.286 8.650 6.645 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -0.573 7.657 9.028 1.00 0.00 H new ATOM 0 HD3 ARG A 52 1.043 7.955 8.418 1.00 0.00 H new ATOM 0 HE ARG A 52 -0.715 10.258 8.065 1.00 0.00 H new ATOM 0 HH11 ARG A 52 1.364 8.510 10.320 1.00 0.00 H new ATOM 0 HH12 ARG A 52 1.690 9.938 11.307 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -0.292 12.088 9.339 1.00 0.00 H new ATOM 0 HH22 ARG A 52 0.756 11.956 10.754 1.00 0.00 H new ATOM 789 N THR A 53 -1.139 3.442 7.536 1.00 0.00 N ATOM 790 CA THR A 53 -1.652 2.110 7.238 1.00 0.00 C ATOM 791 C THR A 53 -3.175 2.080 7.309 1.00 0.00 C ATOM 792 O THR A 53 -3.765 2.401 8.339 1.00 0.00 O ATOM 793 CB THR A 53 -1.084 1.059 8.210 1.00 0.00 C ATOM 794 OG1 THR A 53 0.329 1.241 8.356 1.00 0.00 O ATOM 795 CG2 THR A 53 -1.370 -0.349 7.711 1.00 0.00 C ATOM 0 H THR A 53 -1.417 3.807 8.447 1.00 0.00 H new ATOM 0 HA THR A 53 -1.332 1.867 6.225 1.00 0.00 H new ATOM 0 HB THR A 53 -1.569 1.190 9.177 1.00 0.00 H new ATOM 0 HG1 THR A 53 0.683 0.570 8.977 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.960 -1.074 8.413 1.00 0.00 H new ATOM 0 HG22 THR A 53 -2.447 -0.494 7.628 1.00 0.00 H new ATOM 0 HG23 THR A 53 -0.909 -0.489 6.734 1.00 0.00 H new ATOM 803 N GLY A 54 -3.806 1.690 6.205 1.00 0.00 N ATOM 804 CA GLY A 54 -5.255 1.624 6.163 1.00 0.00 C ATOM 805 C GLY A 54 -5.763 0.706 5.070 1.00 0.00 C ATOM 806 O GLY A 54 -4.984 -0.015 4.444 1.00 0.00 O ATOM 0 H GLY A 54 -3.339 1.419 5.340 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.628 1.277 7.127 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.657 2.625 6.008 1.00 0.00 H new ATOM 810 N ILE A 55 -7.071 0.729 4.839 1.00 0.00 N ATOM 811 CA ILE A 55 -7.681 -0.108 3.813 1.00 0.00 C ATOM 812 C ILE A 55 -8.019 0.705 2.569 1.00 0.00 C ATOM 813 O ILE A 55 -8.767 1.681 2.637 1.00 0.00 O ATOM 814 CB ILE A 55 -8.961 -0.790 4.331 1.00 0.00 C ATOM 815 CG1 ILE A 55 -9.879 0.237 4.996 1.00 0.00 C ATOM 816 CG2 ILE A 55 -8.610 -1.904 5.307 1.00 0.00 C ATOM 817 CD1 ILE A 55 -11.211 -0.334 5.430 1.00 0.00 C ATOM 0 H ILE A 55 -7.729 1.318 5.349 1.00 0.00 H new ATOM 0 HA ILE A 55 -6.950 -0.874 3.555 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.489 -1.228 3.484 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -9.372 0.656 5.865 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -10.054 1.059 4.302 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -9.525 -2.376 5.664 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -7.991 -2.647 4.804 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -8.063 -1.488 6.153 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -11.810 0.450 5.893 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -11.739 -0.728 4.561 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -11.046 -1.137 6.149 1.00 0.00 H new ATOM 829 N PHE A 56 -7.466 0.296 1.432 1.00 0.00 N ATOM 830 CA PHE A 56 -7.710 0.986 0.171 1.00 0.00 C ATOM 831 C PHE A 56 -8.242 0.020 -0.883 1.00 0.00 C ATOM 832 O PHE A 56 -8.015 -1.189 -0.825 1.00 0.00 O ATOM 833 CB PHE A 56 -6.424 1.647 -0.330 1.00 0.00 C ATOM 834 CG PHE A 56 -5.215 0.762 -0.227 1.00 0.00 C ATOM 835 CD1 PHE A 56 -5.023 -0.277 -1.123 1.00 0.00 C ATOM 836 CD2 PHE A 56 -4.271 0.969 0.766 1.00 0.00 C ATOM 837 CE1 PHE A 56 -3.911 -1.094 -1.032 1.00 0.00 C ATOM 838 CE2 PHE A 56 -3.157 0.156 0.862 1.00 0.00 C ATOM 839 CZ PHE A 56 -2.978 -0.877 -0.037 1.00 0.00 C ATOM 0 H PHE A 56 -6.846 -0.510 1.358 1.00 0.00 H new ATOM 0 HA PHE A 56 -8.462 1.756 0.346 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -6.559 1.944 -1.370 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -6.247 2.558 0.241 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -5.751 -0.451 -1.902 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -4.407 1.774 1.473 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -3.772 -1.900 -1.737 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -2.427 0.329 1.639 1.00 0.00 H new ATOM 0 HZ PHE A 56 -2.109 -1.514 0.038 1.00 0.00 H new ATOM 849 N PRO A 57 -8.968 0.564 -1.871 1.00 0.00 N ATOM 850 CA PRO A 57 -9.548 -0.231 -2.958 1.00 0.00 C ATOM 851 C PRO A 57 -8.487 -0.777 -3.907 1.00 0.00 C ATOM 852 O PRO A 57 -7.652 -0.030 -4.415 1.00 0.00 O ATOM 853 CB PRO A 57 -10.452 0.768 -3.684 1.00 0.00 C ATOM 854 CG PRO A 57 -9.859 2.102 -3.386 1.00 0.00 C ATOM 855 CD PRO A 57 -9.278 1.997 -2.003 1.00 0.00 C ATOM 0 HA PRO A 57 -10.074 -1.110 -2.585 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -10.474 0.575 -4.757 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -11.480 0.703 -3.328 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -9.090 2.359 -4.114 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -10.616 2.885 -3.433 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -8.385 2.613 -1.894 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -9.987 2.326 -1.243 1.00 0.00 H new ATOM 863 N SER A 58 -8.526 -2.085 -4.141 1.00 0.00 N ATOM 864 CA SER A 58 -7.565 -2.732 -5.027 1.00 0.00 C ATOM 865 C SER A 58 -7.587 -2.092 -6.412 1.00 0.00 C ATOM 866 O SER A 58 -6.562 -2.019 -7.090 1.00 0.00 O ATOM 867 CB SER A 58 -7.869 -4.227 -5.138 1.00 0.00 C ATOM 868 OG SER A 58 -6.906 -4.884 -5.944 1.00 0.00 O ATOM 0 H SER A 58 -9.212 -2.717 -3.730 1.00 0.00 H new ATOM 0 HA SER A 58 -6.570 -2.602 -4.602 1.00 0.00 H new ATOM 0 HB2 SER A 58 -7.882 -4.674 -4.144 1.00 0.00 H new ATOM 0 HB3 SER A 58 -8.862 -4.369 -5.564 1.00 0.00 H new ATOM 0 HG SER A 58 -7.121 -5.839 -5.998 1.00 0.00 H new ATOM 874 N ASP A 59 -8.762 -1.630 -6.824 1.00 0.00 N ATOM 875 CA ASP A 59 -8.919 -0.996 -8.128 1.00 0.00 C ATOM 876 C ASP A 59 -8.037 0.244 -8.238 1.00 0.00 C ATOM 877 O ASP A 59 -7.685 0.672 -9.338 1.00 0.00 O ATOM 878 CB ASP A 59 -10.382 -0.618 -8.362 1.00 0.00 C ATOM 879 CG ASP A 59 -11.235 -1.813 -8.738 1.00 0.00 C ATOM 880 OD1 ASP A 59 -10.746 -2.678 -9.495 1.00 0.00 O ATOM 881 OD2 ASP A 59 -12.393 -1.885 -8.275 1.00 0.00 O ATOM 0 H ASP A 59 -9.620 -1.682 -6.274 1.00 0.00 H new ATOM 0 HA ASP A 59 -8.610 -1.710 -8.892 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -10.784 -0.158 -7.460 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -10.439 0.129 -9.154 1.00 0.00 H new ATOM 886 N TYR A 60 -7.683 0.816 -7.093 1.00 0.00 N ATOM 887 CA TYR A 60 -6.845 2.009 -7.061 1.00 0.00 C ATOM 888 C TYR A 60 -5.367 1.639 -7.140 1.00 0.00 C ATOM 889 O TYR A 60 -4.544 2.420 -7.616 1.00 0.00 O ATOM 890 CB TYR A 60 -7.114 2.813 -5.787 1.00 0.00 C ATOM 891 CG TYR A 60 -8.309 3.732 -5.892 1.00 0.00 C ATOM 892 CD1 TYR A 60 -9.552 3.248 -6.281 1.00 0.00 C ATOM 893 CD2 TYR A 60 -8.196 5.086 -5.602 1.00 0.00 C ATOM 894 CE1 TYR A 60 -10.646 4.085 -6.379 1.00 0.00 C ATOM 895 CE2 TYR A 60 -9.286 5.931 -5.696 1.00 0.00 C ATOM 896 CZ TYR A 60 -10.508 5.425 -6.085 1.00 0.00 C ATOM 897 OH TYR A 60 -11.597 6.262 -6.180 1.00 0.00 O ATOM 0 H TYR A 60 -7.963 0.473 -6.174 1.00 0.00 H new ATOM 0 HA TYR A 60 -7.094 2.621 -7.928 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -7.269 2.123 -4.958 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -6.231 3.405 -5.548 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -9.665 2.199 -6.511 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -7.240 5.485 -5.298 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -11.605 3.692 -6.684 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -9.181 6.981 -5.466 1.00 0.00 H new ATOM 0 HH TYR A 60 -11.331 7.174 -5.938 1.00 0.00 H new ATOM 907 N VAL A 61 -5.039 0.440 -6.669 1.00 0.00 N ATOM 908 CA VAL A 61 -3.661 -0.037 -6.688 1.00 0.00 C ATOM 909 C VAL A 61 -3.482 -1.164 -7.699 1.00 0.00 C ATOM 910 O VAL A 61 -4.246 -2.130 -7.708 1.00 0.00 O ATOM 911 CB VAL A 61 -3.221 -0.535 -5.298 1.00 0.00 C ATOM 912 CG1 VAL A 61 -3.096 0.630 -4.328 1.00 0.00 C ATOM 913 CG2 VAL A 61 -4.198 -1.576 -4.772 1.00 0.00 C ATOM 0 H VAL A 61 -5.708 -0.218 -6.270 1.00 0.00 H new ATOM 0 HA VAL A 61 -3.038 0.809 -6.978 1.00 0.00 H new ATOM 0 HB VAL A 61 -2.242 -1.004 -5.392 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -2.784 0.259 -3.352 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -2.354 1.336 -4.701 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -4.060 1.131 -4.235 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -3.872 -1.917 -3.789 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -5.192 -1.135 -4.692 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -4.231 -2.423 -5.457 1.00 0.00 H new