USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 442 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 19 THR OG1 : rot 80:sc= -0.121 USER MOD Set 1.2: A 21 ASN : amide:sc= 0 X(o=-0.12,f=-0.21) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 31:sc= 0.175 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 CYS SG : rot 180:sc= 0.0976 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 13:sc= 0.3 USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 34 LYS NZ :NH3+ 171:sc= 1.25 (180deg=1.02) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= -1.48 K(o=-1.5,f=-5.3!) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 21:sc= 0.153 USER MOD Single : A 63 GLN : amide:sc= -0.39 K(o=-0.39,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 77 N GLY A 9 3.890 -4.883 -0.521 1.00 0.00 N ATOM 78 CA GLY A 9 2.591 -4.239 -0.448 1.00 0.00 C ATOM 79 C GLY A 9 2.694 -2.762 -0.122 1.00 0.00 C ATOM 80 O GLY A 9 3.144 -2.388 0.961 1.00 0.00 O ATOM 0 HA2 GLY A 9 2.073 -4.363 -1.399 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.985 -4.734 0.311 1.00 0.00 H new ATOM 84 N TYR A 10 2.279 -1.920 -1.062 1.00 0.00 N ATOM 85 CA TYR A 10 2.331 -0.476 -0.872 1.00 0.00 C ATOM 86 C TYR A 10 1.162 0.209 -1.574 1.00 0.00 C ATOM 87 O TYR A 10 0.993 0.085 -2.787 1.00 0.00 O ATOM 88 CB TYR A 10 3.654 0.082 -1.399 1.00 0.00 C ATOM 89 CG TYR A 10 4.757 0.103 -0.364 1.00 0.00 C ATOM 90 CD1 TYR A 10 5.336 -1.077 0.086 1.00 0.00 C ATOM 91 CD2 TYR A 10 5.219 1.303 0.164 1.00 0.00 C ATOM 92 CE1 TYR A 10 6.344 -1.062 1.031 1.00 0.00 C ATOM 93 CE2 TYR A 10 6.226 1.327 1.108 1.00 0.00 C ATOM 94 CZ TYR A 10 6.786 0.142 1.539 1.00 0.00 C ATOM 95 OH TYR A 10 7.789 0.161 2.481 1.00 0.00 O ATOM 0 H TYR A 10 1.903 -2.213 -1.964 1.00 0.00 H new ATOM 0 HA TYR A 10 2.259 -0.274 0.197 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.978 -0.516 -2.251 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.491 1.096 -1.765 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.993 -2.022 -0.309 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.783 2.233 -0.170 1.00 0.00 H new ATOM 0 HE1 TYR A 10 6.784 -1.988 1.370 1.00 0.00 H new ATOM 0 HE2 TYR A 10 6.574 2.268 1.507 1.00 0.00 H new ATOM 0 HH TYR A 10 7.983 1.088 2.734 1.00 0.00 H new ATOM 105 N VAL A 11 0.358 0.933 -0.802 1.00 0.00 N ATOM 106 CA VAL A 11 -0.794 1.639 -1.348 1.00 0.00 C ATOM 107 C VAL A 11 -0.715 3.132 -1.051 1.00 0.00 C ATOM 108 O VAL A 11 -0.304 3.538 0.037 1.00 0.00 O ATOM 109 CB VAL A 11 -2.114 1.083 -0.781 1.00 0.00 C ATOM 110 CG1 VAL A 11 -2.249 -0.398 -1.098 1.00 0.00 C ATOM 111 CG2 VAL A 11 -2.193 1.326 0.718 1.00 0.00 C ATOM 0 H VAL A 11 0.484 1.046 0.204 1.00 0.00 H new ATOM 0 HA VAL A 11 -0.777 1.485 -2.427 1.00 0.00 H new ATOM 0 HB VAL A 11 -2.943 1.608 -1.255 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -3.187 -0.773 -0.690 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -2.240 -0.541 -2.179 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.416 -0.943 -0.653 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.132 0.927 1.102 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -1.358 0.829 1.212 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -2.146 2.397 0.916 1.00 0.00 H new ATOM 121 N ILE A 12 -1.112 3.946 -2.023 1.00 0.00 N ATOM 122 CA ILE A 12 -1.088 5.394 -1.865 1.00 0.00 C ATOM 123 C ILE A 12 -2.487 5.943 -1.608 1.00 0.00 C ATOM 124 O ILE A 12 -3.464 5.480 -2.196 1.00 0.00 O ATOM 125 CB ILE A 12 -0.497 6.087 -3.107 1.00 0.00 C ATOM 126 CG1 ILE A 12 -0.231 7.565 -2.816 1.00 0.00 C ATOM 127 CG2 ILE A 12 -1.436 5.936 -4.294 1.00 0.00 C ATOM 128 CD1 ILE A 12 0.790 8.189 -3.741 1.00 0.00 C ATOM 0 H ILE A 12 -1.454 3.627 -2.929 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.453 5.606 -1.004 1.00 0.00 H new ATOM 0 HB ILE A 12 0.451 5.609 -3.355 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.167 8.117 -2.897 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.112 7.668 -1.787 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.005 6.431 -5.164 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.579 4.878 -4.512 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.398 6.391 -4.057 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.928 9.237 -3.476 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.739 7.662 -3.644 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.440 8.118 -4.771 1.00 0.00 H new ATOM 140 N ALA A 13 -2.576 6.934 -0.726 1.00 0.00 N ATOM 141 CA ALA A 13 -3.855 7.549 -0.394 1.00 0.00 C ATOM 142 C ALA A 13 -4.327 8.472 -1.512 1.00 0.00 C ATOM 143 O ALA A 13 -3.516 9.046 -2.241 1.00 0.00 O ATOM 144 CB ALA A 13 -3.748 8.315 0.916 1.00 0.00 C ATOM 0 H ALA A 13 -1.777 7.328 -0.229 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.593 6.755 -0.278 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.710 8.769 1.152 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.464 7.631 1.716 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -2.992 9.095 0.821 1.00 0.00 H new ATOM 150 N LEU A 14 -5.641 8.610 -1.643 1.00 0.00 N ATOM 151 CA LEU A 14 -6.222 9.464 -2.674 1.00 0.00 C ATOM 152 C LEU A 14 -6.874 10.697 -2.056 1.00 0.00 C ATOM 153 O LEU A 14 -6.872 11.775 -2.650 1.00 0.00 O ATOM 154 CB LEU A 14 -7.253 8.683 -3.490 1.00 0.00 C ATOM 155 CG LEU A 14 -6.831 7.285 -3.943 1.00 0.00 C ATOM 156 CD1 LEU A 14 -8.050 6.397 -4.141 1.00 0.00 C ATOM 157 CD2 LEU A 14 -6.013 7.364 -5.224 1.00 0.00 C ATOM 0 H LEU A 14 -6.325 8.142 -1.049 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.419 9.792 -3.334 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -8.163 8.592 -2.897 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.506 9.268 -4.374 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.209 6.844 -3.164 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.730 5.406 -4.463 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.596 6.314 -3.201 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.699 6.834 -4.900 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.721 6.360 -5.532 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.611 7.825 -6.010 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.120 7.964 -5.049 1.00 0.00 H new ATOM 169 N ARG A 15 -7.428 10.530 -0.860 1.00 0.00 N ATOM 170 CA ARG A 15 -8.082 11.630 -0.161 1.00 0.00 C ATOM 171 C ARG A 15 -7.484 11.823 1.229 1.00 0.00 C ATOM 172 O ARG A 15 -6.749 10.968 1.724 1.00 0.00 O ATOM 173 CB ARG A 15 -9.585 11.369 -0.050 1.00 0.00 C ATOM 174 CG ARG A 15 -9.926 9.981 0.470 1.00 0.00 C ATOM 175 CD ARG A 15 -11.291 9.957 1.140 1.00 0.00 C ATOM 176 NE ARG A 15 -12.379 9.955 0.166 1.00 0.00 N ATOM 177 CZ ARG A 15 -13.663 9.888 0.499 1.00 0.00 C ATOM 178 NH1 ARG A 15 -14.018 9.817 1.774 1.00 0.00 N ATOM 179 NH2 ARG A 15 -14.595 9.891 -0.446 1.00 0.00 N ATOM 0 H ARG A 15 -7.437 9.644 -0.355 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.920 12.541 -0.737 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -10.027 12.114 0.612 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -10.042 11.503 -1.031 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -9.912 9.269 -0.355 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -9.165 9.660 1.181 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -11.369 9.073 1.772 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -11.390 10.825 1.792 1.00 0.00 H new ATOM 0 HE ARG A 15 -12.140 10.008 -0.824 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -13.304 9.814 2.503 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -15.005 9.766 2.027 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -14.325 9.945 -1.428 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -15.581 9.840 -0.190 1.00 0.00 H new ATOM 193 N SER A 16 -7.803 12.952 1.854 1.00 0.00 N ATOM 194 CA SER A 16 -7.294 13.259 3.185 1.00 0.00 C ATOM 195 C SER A 16 -8.167 12.621 4.261 1.00 0.00 C ATOM 196 O SER A 16 -9.382 12.818 4.289 1.00 0.00 O ATOM 197 CB SER A 16 -7.234 14.774 3.394 1.00 0.00 C ATOM 198 OG SER A 16 -8.513 15.362 3.236 1.00 0.00 O ATOM 0 H SER A 16 -8.412 13.669 1.460 1.00 0.00 H new ATOM 0 HA SER A 16 -6.288 12.847 3.266 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.851 14.992 4.391 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.537 15.215 2.681 1.00 0.00 H new ATOM 0 HG SER A 16 -9.203 14.722 3.509 1.00 0.00 H new ATOM 204 N TYR A 17 -7.539 11.855 5.146 1.00 0.00 N ATOM 205 CA TYR A 17 -8.257 11.185 6.224 1.00 0.00 C ATOM 206 C TYR A 17 -7.769 11.667 7.587 1.00 0.00 C ATOM 207 O TYR A 17 -6.747 11.202 8.092 1.00 0.00 O ATOM 208 CB TYR A 17 -8.085 9.669 6.114 1.00 0.00 C ATOM 209 CG TYR A 17 -9.108 8.885 6.904 1.00 0.00 C ATOM 210 CD1 TYR A 17 -10.370 8.628 6.381 1.00 0.00 C ATOM 211 CD2 TYR A 17 -8.814 8.401 8.173 1.00 0.00 C ATOM 212 CE1 TYR A 17 -11.309 7.913 7.099 1.00 0.00 C ATOM 213 CE2 TYR A 17 -9.746 7.683 8.897 1.00 0.00 C ATOM 214 CZ TYR A 17 -10.992 7.442 8.356 1.00 0.00 C ATOM 215 OH TYR A 17 -11.924 6.728 9.075 1.00 0.00 O ATOM 0 H TYR A 17 -6.534 11.682 5.138 1.00 0.00 H new ATOM 0 HA TYR A 17 -9.315 11.432 6.130 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -8.149 9.380 5.065 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -7.087 9.399 6.459 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -10.621 8.994 5.396 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -7.840 8.589 8.601 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -12.286 7.724 6.678 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.501 7.312 9.881 1.00 0.00 H new ATOM 0 HH TYR A 17 -11.542 6.469 9.939 1.00 0.00 H new ATOM 225 N ILE A 18 -8.507 12.601 8.176 1.00 0.00 N ATOM 226 CA ILE A 18 -8.151 13.145 9.480 1.00 0.00 C ATOM 227 C ILE A 18 -9.024 12.552 10.580 1.00 0.00 C ATOM 228 O ILE A 18 -10.253 12.608 10.512 1.00 0.00 O ATOM 229 CB ILE A 18 -8.284 14.680 9.506 1.00 0.00 C ATOM 230 CG1 ILE A 18 -7.371 15.310 8.452 1.00 0.00 C ATOM 231 CG2 ILE A 18 -7.953 15.217 10.890 1.00 0.00 C ATOM 232 CD1 ILE A 18 -5.925 14.882 8.571 1.00 0.00 C ATOM 0 H ILE A 18 -9.355 12.997 7.771 1.00 0.00 H new ATOM 0 HA ILE A 18 -7.110 12.876 9.660 1.00 0.00 H new ATOM 0 HB ILE A 18 -9.315 14.945 9.272 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -7.739 15.047 7.460 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -7.428 16.395 8.535 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -8.051 16.303 10.892 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -8.640 14.789 11.620 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -6.930 14.945 11.151 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -5.337 15.367 7.792 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -5.540 15.170 9.549 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -5.855 13.800 8.457 1.00 0.00 H new ATOM 244 N THR A 19 -8.382 11.985 11.597 1.00 0.00 N ATOM 245 CA THR A 19 -9.100 11.382 12.713 1.00 0.00 C ATOM 246 C THR A 19 -8.567 11.889 14.048 1.00 0.00 C ATOM 247 O THR A 19 -7.419 12.322 14.145 1.00 0.00 O ATOM 248 CB THR A 19 -8.997 9.845 12.683 1.00 0.00 C ATOM 249 OG1 THR A 19 -9.504 9.296 13.904 1.00 0.00 O ATOM 250 CG2 THR A 19 -7.555 9.403 12.482 1.00 0.00 C ATOM 0 H THR A 19 -7.366 11.931 11.671 1.00 0.00 H new ATOM 0 HA THR A 19 -10.146 11.671 12.609 1.00 0.00 H new ATOM 0 HB THR A 19 -9.592 9.479 11.846 1.00 0.00 H new ATOM 0 HG1 THR A 19 -10.483 9.271 13.870 1.00 0.00 H new ATOM 0 HG21 THR A 19 -7.507 8.314 12.464 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.182 9.798 11.537 1.00 0.00 H new ATOM 0 HG23 THR A 19 -6.942 9.780 13.300 1.00 0.00 H new ATOM 258 N ASP A 20 -9.407 11.832 15.075 1.00 0.00 N ATOM 259 CA ASP A 20 -9.020 12.284 16.406 1.00 0.00 C ATOM 260 C ASP A 20 -8.943 11.111 17.378 1.00 0.00 C ATOM 261 O ASP A 20 -9.298 11.238 18.549 1.00 0.00 O ATOM 262 CB ASP A 20 -10.013 13.326 16.923 1.00 0.00 C ATOM 263 CG ASP A 20 -9.788 14.694 16.310 1.00 0.00 C ATOM 264 OD1 ASP A 20 -8.716 15.286 16.554 1.00 0.00 O ATOM 265 OD2 ASP A 20 -10.685 15.173 15.584 1.00 0.00 O ATOM 0 H ASP A 20 -10.361 11.477 15.011 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.032 12.739 16.335 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -11.029 12.996 16.704 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -9.928 13.398 18.007 1.00 0.00 H new ATOM 270 N ASN A 21 -8.478 9.969 16.883 1.00 0.00 N ATOM 271 CA ASN A 21 -8.356 8.772 17.707 1.00 0.00 C ATOM 272 C ASN A 21 -6.953 8.181 17.604 1.00 0.00 C ATOM 273 O ASN A 21 -6.252 8.389 16.613 1.00 0.00 O ATOM 274 CB ASN A 21 -9.393 7.729 17.285 1.00 0.00 C ATOM 275 CG ASN A 21 -10.815 8.200 17.521 1.00 0.00 C ATOM 276 OD1 ASN A 21 -11.335 9.035 16.779 1.00 0.00 O ATOM 277 ND2 ASN A 21 -11.452 7.666 18.557 1.00 0.00 N ATOM 0 H ASN A 21 -8.179 9.847 15.915 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.536 9.055 18.744 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -9.261 7.496 16.228 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.222 6.806 17.839 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -12.411 7.944 18.765 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -10.982 6.978 19.145 1.00 0.00 H new ATOM 284 N CYS A 22 -6.551 7.442 18.632 1.00 0.00 N ATOM 285 CA CYS A 22 -5.232 6.820 18.658 1.00 0.00 C ATOM 286 C CYS A 22 -5.261 5.455 17.979 1.00 0.00 C ATOM 287 O CYS A 22 -4.220 4.907 17.618 1.00 0.00 O ATOM 288 CB CYS A 22 -4.741 6.677 20.099 1.00 0.00 C ATOM 289 SG CYS A 22 -5.918 5.858 21.202 1.00 0.00 S ATOM 0 H CYS A 22 -7.120 7.259 19.459 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.543 7.463 18.110 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.807 6.115 20.099 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.517 7.667 20.495 1.00 0.00 H new ATOM 0 HG CYS A 22 -5.412 5.782 22.397 1.00 0.00 H new ATOM 295 N SER A 23 -6.461 4.909 17.810 1.00 0.00 N ATOM 296 CA SER A 23 -6.626 3.605 17.180 1.00 0.00 C ATOM 297 C SER A 23 -6.578 3.726 15.660 1.00 0.00 C ATOM 298 O SER A 23 -5.978 2.894 14.978 1.00 0.00 O ATOM 299 CB SER A 23 -7.951 2.971 17.610 1.00 0.00 C ATOM 300 OG SER A 23 -7.955 2.692 19.000 1.00 0.00 O ATOM 0 H SER A 23 -7.334 5.350 18.101 1.00 0.00 H new ATOM 0 HA SER A 23 -5.804 2.967 17.503 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.775 3.643 17.368 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.116 2.050 17.050 1.00 0.00 H new ATOM 0 HG SER A 23 -8.813 2.289 19.250 1.00 0.00 H new ATOM 306 N LEU A 24 -7.213 4.768 15.135 1.00 0.00 N ATOM 307 CA LEU A 24 -7.243 5.000 13.695 1.00 0.00 C ATOM 308 C LEU A 24 -5.949 5.653 13.222 1.00 0.00 C ATOM 309 O LEU A 24 -5.069 5.967 14.025 1.00 0.00 O ATOM 310 CB LEU A 24 -8.437 5.881 13.326 1.00 0.00 C ATOM 311 CG LEU A 24 -9.817 5.241 13.484 1.00 0.00 C ATOM 312 CD1 LEU A 24 -10.911 6.234 13.119 1.00 0.00 C ATOM 313 CD2 LEU A 24 -9.926 3.988 12.627 1.00 0.00 C ATOM 0 H LEU A 24 -7.714 5.466 15.685 1.00 0.00 H new ATOM 0 HA LEU A 24 -7.344 4.035 13.198 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.403 6.781 13.941 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -8.322 6.199 12.290 1.00 0.00 H new ATOM 0 HG LEU A 24 -9.946 4.956 14.528 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -11.886 5.761 13.237 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -10.847 7.103 13.774 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -10.785 6.550 12.084 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -10.915 3.546 12.752 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -9.775 4.249 11.580 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.166 3.270 12.934 1.00 0.00 H new ATOM 325 N LEU A 25 -5.839 5.858 11.914 1.00 0.00 N ATOM 326 CA LEU A 25 -4.653 6.477 11.333 1.00 0.00 C ATOM 327 C LEU A 25 -5.013 7.770 10.608 1.00 0.00 C ATOM 328 O LEU A 25 -5.994 7.824 9.866 1.00 0.00 O ATOM 329 CB LEU A 25 -3.971 5.509 10.365 1.00 0.00 C ATOM 330 CG LEU A 25 -2.821 6.085 9.538 1.00 0.00 C ATOM 331 CD1 LEU A 25 -1.682 6.528 10.443 1.00 0.00 C ATOM 332 CD2 LEU A 25 -2.331 5.064 8.521 1.00 0.00 C ATOM 0 H LEU A 25 -6.557 5.604 11.236 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.964 6.716 12.143 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.592 4.662 10.937 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.725 5.120 9.681 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.189 6.958 8.998 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.873 6.935 9.837 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.041 7.294 11.131 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.315 5.673 11.011 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.513 5.491 7.942 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.981 4.172 9.041 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.148 4.796 7.851 1.00 0.00 H new ATOM 344 N SER A 26 -4.212 8.807 10.826 1.00 0.00 N ATOM 345 CA SER A 26 -4.447 10.101 10.195 1.00 0.00 C ATOM 346 C SER A 26 -3.397 10.381 9.124 1.00 0.00 C ATOM 347 O SER A 26 -2.195 10.312 9.384 1.00 0.00 O ATOM 348 CB SER A 26 -4.432 11.214 11.244 1.00 0.00 C ATOM 349 OG SER A 26 -3.116 11.463 11.705 1.00 0.00 O ATOM 0 H SER A 26 -3.394 8.777 11.435 1.00 0.00 H new ATOM 0 HA SER A 26 -5.428 10.073 9.720 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.850 12.126 10.817 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.068 10.935 12.084 1.00 0.00 H new ATOM 0 HG SER A 26 -2.473 11.014 11.117 1.00 0.00 H new ATOM 355 N PHE A 27 -3.860 10.698 7.919 1.00 0.00 N ATOM 356 CA PHE A 27 -2.962 10.989 6.808 1.00 0.00 C ATOM 357 C PHE A 27 -3.632 11.911 5.794 1.00 0.00 C ATOM 358 O PHE A 27 -4.818 12.223 5.911 1.00 0.00 O ATOM 359 CB PHE A 27 -2.526 9.691 6.124 1.00 0.00 C ATOM 360 CG PHE A 27 -3.663 8.749 5.846 1.00 0.00 C ATOM 361 CD1 PHE A 27 -4.362 8.160 6.887 1.00 0.00 C ATOM 362 CD2 PHE A 27 -4.032 8.453 4.543 1.00 0.00 C ATOM 363 CE1 PHE A 27 -5.408 7.293 6.634 1.00 0.00 C ATOM 364 CE2 PHE A 27 -5.078 7.587 4.285 1.00 0.00 C ATOM 365 CZ PHE A 27 -5.766 7.005 5.332 1.00 0.00 C ATOM 0 H PHE A 27 -4.851 10.760 7.687 1.00 0.00 H new ATOM 0 HA PHE A 27 -2.083 11.495 7.207 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -2.028 9.934 5.185 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.792 9.187 6.753 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -4.086 8.381 7.908 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -3.496 8.904 3.721 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -5.945 6.841 7.455 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -5.357 7.366 3.265 1.00 0.00 H new ATOM 0 HZ PHE A 27 -6.582 6.326 5.133 1.00 0.00 H new ATOM 375 N HIS A 28 -2.865 12.344 4.799 1.00 0.00 N ATOM 376 CA HIS A 28 -3.384 13.231 3.763 1.00 0.00 C ATOM 377 C HIS A 28 -3.499 12.500 2.429 1.00 0.00 C ATOM 378 O HIS A 28 -3.258 11.295 2.348 1.00 0.00 O ATOM 379 CB HIS A 28 -2.480 14.455 3.611 1.00 0.00 C ATOM 380 CG HIS A 28 -2.693 15.492 4.670 1.00 0.00 C ATOM 381 ND1 HIS A 28 -3.337 16.688 4.433 1.00 0.00 N ATOM 382 CD2 HIS A 28 -2.344 15.507 5.978 1.00 0.00 C ATOM 383 CE1 HIS A 28 -3.374 17.395 5.549 1.00 0.00 C ATOM 384 NE2 HIS A 28 -2.778 16.700 6.502 1.00 0.00 N ATOM 0 H HIS A 28 -1.882 12.095 4.688 1.00 0.00 H new ATOM 0 HA HIS A 28 -4.379 13.558 4.064 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.439 14.133 3.634 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.653 14.905 2.633 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -1.821 14.726 6.510 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -3.816 18.374 5.663 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -2.660 17.001 7.469 1.00 0.00 H new ATOM 393 N ARG A 29 -3.869 13.236 1.387 1.00 0.00 N ATOM 394 CA ARG A 29 -4.018 12.657 0.057 1.00 0.00 C ATOM 395 C ARG A 29 -2.674 12.595 -0.663 1.00 0.00 C ATOM 396 O ARG A 29 -1.883 13.535 -0.603 1.00 0.00 O ATOM 397 CB ARG A 29 -5.014 13.473 -0.769 1.00 0.00 C ATOM 398 CG ARG A 29 -4.517 14.865 -1.122 1.00 0.00 C ATOM 399 CD ARG A 29 -5.539 15.629 -1.949 1.00 0.00 C ATOM 400 NE ARG A 29 -5.370 15.396 -3.381 1.00 0.00 N ATOM 401 CZ ARG A 29 -4.316 15.813 -4.074 1.00 0.00 C ATOM 402 NH1 ARG A 29 -3.343 16.481 -3.469 1.00 0.00 N ATOM 403 NH2 ARG A 29 -4.234 15.562 -5.374 1.00 0.00 N ATOM 0 H ARG A 29 -4.071 14.234 1.438 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.397 11.641 0.171 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -5.239 12.933 -1.689 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.948 13.560 -0.214 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -4.301 15.418 -0.208 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.582 14.789 -1.677 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -6.544 15.331 -1.649 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -5.448 16.695 -1.742 1.00 0.00 H new ATOM 0 HE ARG A 29 -6.101 14.885 -3.876 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -3.403 16.676 -2.470 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.535 16.800 -4.003 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -4.981 15.048 -5.842 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -3.424 15.883 -5.905 1.00 0.00 H new ATOM 417 N GLY A 30 -2.424 11.480 -1.343 1.00 0.00 N ATOM 418 CA GLY A 30 -1.175 11.316 -2.064 1.00 0.00 C ATOM 419 C GLY A 30 -0.072 10.750 -1.192 1.00 0.00 C ATOM 420 O GLY A 30 1.010 10.425 -1.681 1.00 0.00 O ATOM 0 H GLY A 30 -3.064 10.688 -1.407 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.335 10.656 -2.916 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.860 12.280 -2.463 1.00 0.00 H new ATOM 424 N ASP A 31 -0.345 10.632 0.103 1.00 0.00 N ATOM 425 CA ASP A 31 0.632 10.102 1.046 1.00 0.00 C ATOM 426 C ASP A 31 0.703 8.581 0.957 1.00 0.00 C ATOM 427 O ASP A 31 -0.296 7.889 1.161 1.00 0.00 O ATOM 428 CB ASP A 31 0.279 10.526 2.472 1.00 0.00 C ATOM 429 CG ASP A 31 1.489 10.549 3.386 1.00 0.00 C ATOM 430 OD1 ASP A 31 2.235 9.547 3.407 1.00 0.00 O ATOM 431 OD2 ASP A 31 1.690 11.567 4.080 1.00 0.00 O ATOM 0 H ASP A 31 -1.236 10.897 0.523 1.00 0.00 H new ATOM 0 HA ASP A 31 1.609 10.509 0.786 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -0.176 11.516 2.451 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.466 9.841 2.878 1.00 0.00 H new ATOM 436 N LEU A 32 1.889 8.066 0.651 1.00 0.00 N ATOM 437 CA LEU A 32 2.090 6.625 0.534 1.00 0.00 C ATOM 438 C LEU A 32 2.065 5.959 1.905 1.00 0.00 C ATOM 439 O LEU A 32 2.890 6.261 2.768 1.00 0.00 O ATOM 440 CB LEU A 32 3.419 6.332 -0.165 1.00 0.00 C ATOM 441 CG LEU A 32 3.822 4.859 -0.248 1.00 0.00 C ATOM 442 CD1 LEU A 32 4.657 4.603 -1.493 1.00 0.00 C ATOM 443 CD2 LEU A 32 4.585 4.444 1.002 1.00 0.00 C ATOM 0 H LEU A 32 2.726 8.624 0.479 1.00 0.00 H new ATOM 0 HA LEU A 32 1.275 6.216 -0.062 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.370 6.733 -1.178 1.00 0.00 H new ATOM 0 HB3 LEU A 32 4.208 6.875 0.355 1.00 0.00 H new ATOM 0 HG LEU A 32 2.915 4.257 -0.313 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.934 3.550 -1.535 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.077 4.861 -2.379 1.00 0.00 H new ATOM 0 HD13 LEU A 32 5.559 5.214 -1.458 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.864 3.393 0.926 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.485 5.052 1.098 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.954 4.589 1.879 1.00 0.00 H new ATOM 455 N ILE A 33 1.115 5.050 2.099 1.00 0.00 N ATOM 456 CA ILE A 33 0.986 4.339 3.364 1.00 0.00 C ATOM 457 C ILE A 33 1.677 2.981 3.305 1.00 0.00 C ATOM 458 O ILE A 33 1.338 2.135 2.477 1.00 0.00 O ATOM 459 CB ILE A 33 -0.492 4.134 3.746 1.00 0.00 C ATOM 460 CG1 ILE A 33 -1.248 5.462 3.679 1.00 0.00 C ATOM 461 CG2 ILE A 33 -0.600 3.526 5.137 1.00 0.00 C ATOM 462 CD1 ILE A 33 -2.722 5.304 3.379 1.00 0.00 C ATOM 0 H ILE A 33 0.424 4.789 1.396 1.00 0.00 H new ATOM 0 HA ILE A 33 1.467 4.956 4.123 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.944 3.444 3.033 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.133 5.985 4.629 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.795 6.090 2.912 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.650 3.387 5.393 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.092 2.562 5.153 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.135 4.193 5.863 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.194 6.286 3.347 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -2.846 4.810 2.416 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -3.189 4.702 4.158 1.00 0.00 H new ATOM 474 N LYS A 34 2.648 2.778 4.189 1.00 0.00 N ATOM 475 CA LYS A 34 3.386 1.521 4.241 1.00 0.00 C ATOM 476 C LYS A 34 2.563 0.434 4.924 1.00 0.00 C ATOM 477 O LYS A 34 1.939 0.672 5.960 1.00 0.00 O ATOM 478 CB LYS A 34 4.711 1.715 4.982 1.00 0.00 C ATOM 479 CG LYS A 34 5.706 0.591 4.751 1.00 0.00 C ATOM 480 CD LYS A 34 5.535 -0.524 5.769 1.00 0.00 C ATOM 481 CE LYS A 34 6.653 -1.549 5.666 1.00 0.00 C ATOM 482 NZ LYS A 34 6.269 -2.852 6.277 1.00 0.00 N ATOM 0 H LYS A 34 2.943 3.468 4.880 1.00 0.00 H new ATOM 0 HA LYS A 34 3.591 1.206 3.218 1.00 0.00 H new ATOM 0 HB2 LYS A 34 5.160 2.657 4.667 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.512 1.799 6.050 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.576 0.190 3.746 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.721 0.985 4.809 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.519 -0.101 6.774 1.00 0.00 H new ATOM 0 HD3 LYS A 34 4.574 -1.015 5.614 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.911 -1.701 4.618 1.00 0.00 H new ATOM 0 HE3 LYS A 34 7.545 -1.165 6.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.991 -3.566 6.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.196 -2.743 7.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 5.351 -3.157 5.895 1.00 0.00 H new ATOM 496 N LEU A 35 2.565 -0.759 4.340 1.00 0.00 N ATOM 497 CA LEU A 35 1.820 -1.884 4.894 1.00 0.00 C ATOM 498 C LEU A 35 2.652 -2.631 5.932 1.00 0.00 C ATOM 499 O LEU A 35 3.605 -3.332 5.590 1.00 0.00 O ATOM 500 CB LEU A 35 1.397 -2.840 3.778 1.00 0.00 C ATOM 501 CG LEU A 35 0.153 -2.438 2.985 1.00 0.00 C ATOM 502 CD1 LEU A 35 -1.022 -2.199 3.920 1.00 0.00 C ATOM 503 CD2 LEU A 35 0.432 -1.197 2.149 1.00 0.00 C ATOM 0 H LEU A 35 3.074 -0.972 3.483 1.00 0.00 H new ATOM 0 HA LEU A 35 0.929 -1.491 5.385 1.00 0.00 H new ATOM 0 HB2 LEU A 35 2.229 -2.944 3.082 1.00 0.00 H new ATOM 0 HB3 LEU A 35 1.222 -3.823 4.216 1.00 0.00 H new ATOM 0 HG LEU A 35 -0.105 -3.255 2.312 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.898 -1.914 3.338 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -1.237 -3.112 4.475 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -0.775 -1.399 4.618 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -0.464 -0.925 1.591 1.00 0.00 H new ATOM 0 HD22 LEU A 35 0.716 -0.373 2.804 1.00 0.00 H new ATOM 0 HD23 LEU A 35 1.245 -1.403 1.452 1.00 0.00 H new ATOM 515 N LEU A 36 2.285 -2.477 7.199 1.00 0.00 N ATOM 516 CA LEU A 36 2.997 -3.139 8.287 1.00 0.00 C ATOM 517 C LEU A 36 2.551 -4.592 8.425 1.00 0.00 C ATOM 518 O LEU A 36 1.448 -4.968 8.027 1.00 0.00 O ATOM 519 CB LEU A 36 2.763 -2.395 9.603 1.00 0.00 C ATOM 520 CG LEU A 36 3.502 -1.066 9.762 1.00 0.00 C ATOM 521 CD1 LEU A 36 2.918 -0.265 10.915 1.00 0.00 C ATOM 522 CD2 LEU A 36 4.990 -1.305 9.977 1.00 0.00 C ATOM 0 H LEU A 36 1.499 -1.900 7.499 1.00 0.00 H new ATOM 0 HA LEU A 36 4.062 -3.125 8.053 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.694 -2.208 9.707 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.053 -3.050 10.424 1.00 0.00 H new ATOM 0 HG LEU A 36 3.375 -0.490 8.845 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.457 0.678 11.013 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.865 -0.063 10.721 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.013 -0.835 11.839 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.500 -0.348 10.088 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.136 -1.901 10.878 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.401 -1.837 9.119 1.00 0.00 H new ATOM 534 N PRO A 37 3.426 -5.427 9.004 1.00 0.00 N ATOM 535 CA PRO A 37 3.143 -6.851 9.211 1.00 0.00 C ATOM 536 C PRO A 37 2.072 -7.081 10.271 1.00 0.00 C ATOM 537 O PRO A 37 2.296 -6.839 11.457 1.00 0.00 O ATOM 538 CB PRO A 37 4.488 -7.415 9.677 1.00 0.00 C ATOM 539 CG PRO A 37 5.196 -6.254 10.284 1.00 0.00 C ATOM 540 CD PRO A 37 4.758 -5.046 9.502 1.00 0.00 C ATOM 0 HA PRO A 37 2.756 -7.325 8.309 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.351 -8.218 10.401 1.00 0.00 H new ATOM 0 HB3 PRO A 37 5.053 -7.831 8.843 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.941 -6.150 11.339 1.00 0.00 H new ATOM 0 HG3 PRO A 37 6.277 -6.384 10.229 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.713 -4.156 10.129 1.00 0.00 H new ATOM 0 HD3 PRO A 37 5.445 -4.826 8.685 1.00 0.00 H new ATOM 548 N VAL A 38 0.907 -7.551 9.837 1.00 0.00 N ATOM 549 CA VAL A 38 -0.199 -7.815 10.750 1.00 0.00 C ATOM 550 C VAL A 38 -0.693 -9.251 10.612 1.00 0.00 C ATOM 551 O VAL A 38 -0.549 -9.870 9.558 1.00 0.00 O ATOM 552 CB VAL A 38 -1.375 -6.853 10.500 1.00 0.00 C ATOM 553 CG1 VAL A 38 -1.834 -6.935 9.052 1.00 0.00 C ATOM 554 CG2 VAL A 38 -2.523 -7.158 11.450 1.00 0.00 C ATOM 0 H VAL A 38 0.705 -7.757 8.859 1.00 0.00 H new ATOM 0 HA VAL A 38 0.179 -7.659 11.760 1.00 0.00 H new ATOM 0 HB VAL A 38 -1.036 -5.835 10.691 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -2.666 -6.248 8.894 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.009 -6.663 8.393 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -2.156 -7.952 8.830 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -3.346 -6.469 11.260 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -2.863 -8.182 11.293 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.184 -7.043 12.479 1.00 0.00 H new ATOM 564 N ALA A 39 -1.277 -9.775 11.685 1.00 0.00 N ATOM 565 CA ALA A 39 -1.795 -11.137 11.684 1.00 0.00 C ATOM 566 C ALA A 39 -3.241 -11.174 11.201 1.00 0.00 C ATOM 567 O ALA A 39 -3.568 -11.866 10.235 1.00 0.00 O ATOM 568 CB ALA A 39 -1.686 -11.745 13.074 1.00 0.00 C ATOM 0 H ALA A 39 -1.403 -9.276 12.566 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.193 -11.727 10.993 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -2.077 -12.762 13.058 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.641 -11.763 13.382 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -2.262 -11.146 13.779 1.00 0.00 H new ATOM 574 N THR A 40 -4.106 -10.426 11.879 1.00 0.00 N ATOM 575 CA THR A 40 -5.518 -10.374 11.520 1.00 0.00 C ATOM 576 C THR A 40 -5.942 -8.955 11.161 1.00 0.00 C ATOM 577 O THR A 40 -5.473 -7.985 11.758 1.00 0.00 O ATOM 578 CB THR A 40 -6.408 -10.889 12.667 1.00 0.00 C ATOM 579 OG1 THR A 40 -7.767 -10.985 12.227 1.00 0.00 O ATOM 580 CG2 THR A 40 -6.324 -9.966 13.874 1.00 0.00 C ATOM 0 H THR A 40 -3.853 -9.848 12.680 1.00 0.00 H new ATOM 0 HA THR A 40 -5.647 -11.019 10.651 1.00 0.00 H new ATOM 0 HB THR A 40 -6.051 -11.876 12.959 1.00 0.00 H new ATOM 0 HG1 THR A 40 -8.326 -11.315 12.961 1.00 0.00 H new ATOM 0 HG21 THR A 40 -6.961 -10.350 14.671 1.00 0.00 H new ATOM 0 HG22 THR A 40 -5.293 -9.918 14.224 1.00 0.00 H new ATOM 0 HG23 THR A 40 -6.658 -8.967 13.592 1.00 0.00 H new ATOM 588 N LEU A 41 -6.833 -8.839 10.182 1.00 0.00 N ATOM 589 CA LEU A 41 -7.323 -7.537 9.743 1.00 0.00 C ATOM 590 C LEU A 41 -8.834 -7.563 9.542 1.00 0.00 C ATOM 591 O LEU A 41 -9.464 -8.616 9.635 1.00 0.00 O ATOM 592 CB LEU A 41 -6.631 -7.122 8.444 1.00 0.00 C ATOM 593 CG LEU A 41 -5.326 -6.339 8.598 1.00 0.00 C ATOM 594 CD1 LEU A 41 -4.610 -6.226 7.262 1.00 0.00 C ATOM 595 CD2 LEU A 41 -5.598 -4.959 9.178 1.00 0.00 C ATOM 0 H LEU A 41 -7.231 -9.631 9.677 1.00 0.00 H new ATOM 0 HA LEU A 41 -7.092 -6.808 10.520 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -6.425 -8.021 7.862 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -7.327 -6.518 7.862 1.00 0.00 H new ATOM 0 HG LEU A 41 -4.679 -6.881 9.288 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -3.684 -5.666 7.392 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.381 -7.223 6.886 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.251 -5.708 6.549 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -4.659 -4.416 9.281 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.264 -4.409 8.513 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -6.067 -5.062 10.157 1.00 0.00 H new ATOM 607 N GLU A 42 -9.409 -6.397 9.263 1.00 0.00 N ATOM 608 CA GLU A 42 -10.847 -6.287 9.047 1.00 0.00 C ATOM 609 C GLU A 42 -11.169 -6.203 7.558 1.00 0.00 C ATOM 610 O GLU A 42 -10.374 -5.719 6.752 1.00 0.00 O ATOM 611 CB GLU A 42 -11.402 -5.058 9.770 1.00 0.00 C ATOM 612 CG GLU A 42 -11.848 -5.339 11.194 1.00 0.00 C ATOM 613 CD GLU A 42 -12.396 -4.107 11.888 1.00 0.00 C ATOM 614 OE1 GLU A 42 -13.106 -3.320 11.228 1.00 0.00 O ATOM 615 OE2 GLU A 42 -12.114 -3.930 13.092 1.00 0.00 O ATOM 0 H GLU A 42 -8.901 -5.516 9.181 1.00 0.00 H new ATOM 0 HA GLU A 42 -11.318 -7.182 9.453 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -10.639 -4.280 9.784 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -12.247 -4.665 9.205 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -12.612 -6.116 11.185 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -11.005 -5.728 11.765 1.00 0.00 H new ATOM 622 N PRO A 43 -12.362 -6.687 7.182 1.00 0.00 N ATOM 623 CA PRO A 43 -12.817 -6.679 5.789 1.00 0.00 C ATOM 624 C PRO A 43 -13.120 -5.272 5.286 1.00 0.00 C ATOM 625 O PRO A 43 -14.274 -4.845 5.263 1.00 0.00 O ATOM 626 CB PRO A 43 -14.095 -7.520 5.828 1.00 0.00 C ATOM 627 CG PRO A 43 -14.587 -7.397 7.229 1.00 0.00 C ATOM 628 CD PRO A 43 -13.359 -7.280 8.089 1.00 0.00 C ATOM 0 HA PRO A 43 -12.057 -7.066 5.110 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -14.833 -7.152 5.115 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -13.893 -8.559 5.569 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -15.228 -6.523 7.342 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -15.181 -8.266 7.512 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -13.537 -6.648 8.959 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -13.035 -8.252 8.462 1.00 0.00 H new ATOM 636 N GLY A 44 -12.075 -4.554 4.884 1.00 0.00 N ATOM 637 CA GLY A 44 -12.252 -3.202 4.387 1.00 0.00 C ATOM 638 C GLY A 44 -11.350 -2.204 5.087 1.00 0.00 C ATOM 639 O GLY A 44 -11.505 -0.995 4.921 1.00 0.00 O ATOM 0 H GLY A 44 -11.110 -4.884 4.894 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -12.049 -3.182 3.316 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -13.292 -2.903 4.520 1.00 0.00 H new ATOM 643 N TRP A 45 -10.407 -2.712 5.872 1.00 0.00 N ATOM 644 CA TRP A 45 -9.478 -1.856 6.602 1.00 0.00 C ATOM 645 C TRP A 45 -8.035 -2.173 6.224 1.00 0.00 C ATOM 646 O TRP A 45 -7.767 -3.158 5.536 1.00 0.00 O ATOM 647 CB TRP A 45 -9.673 -2.026 8.109 1.00 0.00 C ATOM 648 CG TRP A 45 -10.874 -1.302 8.638 1.00 0.00 C ATOM 649 CD1 TRP A 45 -12.139 -1.799 8.768 1.00 0.00 C ATOM 650 CD2 TRP A 45 -10.922 0.050 9.106 1.00 0.00 C ATOM 651 NE1 TRP A 45 -12.971 -0.837 9.289 1.00 0.00 N ATOM 652 CE2 TRP A 45 -12.248 0.306 9.506 1.00 0.00 C ATOM 653 CE3 TRP A 45 -9.973 1.069 9.229 1.00 0.00 C ATOM 654 CZ2 TRP A 45 -12.647 1.538 10.016 1.00 0.00 C ATOM 655 CZ3 TRP A 45 -10.371 2.292 9.736 1.00 0.00 C ATOM 656 CH2 TRP A 45 -11.698 2.518 10.125 1.00 0.00 C ATOM 0 H TRP A 45 -10.265 -3.711 6.020 1.00 0.00 H new ATOM 0 HA TRP A 45 -9.686 -0.821 6.331 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -9.767 -3.087 8.338 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -8.784 -1.666 8.626 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -12.441 -2.801 8.501 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -13.965 -0.955 9.483 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -8.947 0.904 8.933 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -13.670 1.714 10.315 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -9.647 3.087 9.834 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -11.977 3.484 10.518 1.00 0.00 H new ATOM 667 N GLN A 46 -7.111 -1.333 6.679 1.00 0.00 N ATOM 668 CA GLN A 46 -5.695 -1.525 6.387 1.00 0.00 C ATOM 669 C GLN A 46 -4.831 -1.050 7.550 1.00 0.00 C ATOM 670 O GLN A 46 -5.020 0.050 8.069 1.00 0.00 O ATOM 671 CB GLN A 46 -5.310 -0.776 5.110 1.00 0.00 C ATOM 672 CG GLN A 46 -5.851 -1.417 3.842 1.00 0.00 C ATOM 673 CD GLN A 46 -5.185 -0.883 2.589 1.00 0.00 C ATOM 674 OE1 GLN A 46 -5.614 0.124 2.025 1.00 0.00 O ATOM 675 NE2 GLN A 46 -4.131 -1.557 2.146 1.00 0.00 N ATOM 0 H GLN A 46 -7.317 -0.514 7.251 1.00 0.00 H new ATOM 0 HA GLN A 46 -5.521 -2.591 6.241 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -5.677 0.248 5.175 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -4.223 -0.721 5.044 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -5.706 -2.496 3.894 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -6.925 -1.242 3.781 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -3.810 -2.387 2.645 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -3.642 -1.245 1.307 1.00 0.00 H new ATOM 684 N PHE A 47 -3.881 -1.887 7.956 1.00 0.00 N ATOM 685 CA PHE A 47 -2.988 -1.553 9.059 1.00 0.00 C ATOM 686 C PHE A 47 -1.610 -1.152 8.541 1.00 0.00 C ATOM 687 O PHE A 47 -0.962 -1.908 7.818 1.00 0.00 O ATOM 688 CB PHE A 47 -2.859 -2.739 10.016 1.00 0.00 C ATOM 689 CG PHE A 47 -1.869 -2.513 11.122 1.00 0.00 C ATOM 690 CD1 PHE A 47 -2.205 -1.743 12.224 1.00 0.00 C ATOM 691 CD2 PHE A 47 -0.602 -3.070 11.061 1.00 0.00 C ATOM 692 CE1 PHE A 47 -1.295 -1.532 13.243 1.00 0.00 C ATOM 693 CE2 PHE A 47 0.312 -2.863 12.077 1.00 0.00 C ATOM 694 CZ PHE A 47 -0.035 -2.094 13.170 1.00 0.00 C ATOM 0 H PHE A 47 -3.710 -2.801 7.537 1.00 0.00 H new ATOM 0 HA PHE A 47 -3.416 -0.706 9.596 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -3.835 -2.952 10.451 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -2.563 -3.622 9.449 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -3.189 -1.303 12.288 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -0.325 -3.673 10.209 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -1.569 -0.928 14.096 1.00 0.00 H new ATOM 0 HE2 PHE A 47 1.297 -3.302 12.016 1.00 0.00 H new ATOM 0 HZ PHE A 47 0.677 -1.932 13.966 1.00 0.00 H new ATOM 704 N GLY A 48 -1.169 0.046 8.915 1.00 0.00 N ATOM 705 CA GLY A 48 0.129 0.528 8.478 1.00 0.00 C ATOM 706 C GLY A 48 0.533 1.813 9.172 1.00 0.00 C ATOM 707 O GLY A 48 -0.100 2.228 10.144 1.00 0.00 O ATOM 0 H GLY A 48 -1.687 0.691 9.512 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.881 -0.237 8.670 1.00 0.00 H new ATOM 0 HA3 GLY A 48 0.109 0.691 7.400 1.00 0.00 H new ATOM 711 N SER A 49 1.591 2.446 8.675 1.00 0.00 N ATOM 712 CA SER A 49 2.082 3.689 9.257 1.00 0.00 C ATOM 713 C SER A 49 2.411 4.706 8.168 1.00 0.00 C ATOM 714 O SER A 49 3.070 4.383 7.181 1.00 0.00 O ATOM 715 CB SER A 49 3.322 3.421 10.112 1.00 0.00 C ATOM 716 OG SER A 49 4.110 4.591 10.248 1.00 0.00 O ATOM 0 H SER A 49 2.125 2.118 7.870 1.00 0.00 H new ATOM 0 HA SER A 49 1.296 4.101 9.889 1.00 0.00 H new ATOM 0 HB2 SER A 49 3.019 3.066 11.097 1.00 0.00 H new ATOM 0 HB3 SER A 49 3.917 2.629 9.657 1.00 0.00 H new ATOM 0 HG SER A 49 4.896 4.394 10.800 1.00 0.00 H new ATOM 722 N ALA A 50 1.946 5.936 8.357 1.00 0.00 N ATOM 723 CA ALA A 50 2.192 7.002 7.393 1.00 0.00 C ATOM 724 C ALA A 50 2.838 8.210 8.063 1.00 0.00 C ATOM 725 O ALA A 50 2.207 8.899 8.863 1.00 0.00 O ATOM 726 CB ALA A 50 0.893 7.406 6.711 1.00 0.00 C ATOM 0 H ALA A 50 1.397 6.219 9.169 1.00 0.00 H new ATOM 0 HA ALA A 50 2.884 6.625 6.640 1.00 0.00 H new ATOM 0 HB1 ALA A 50 1.091 8.203 5.994 1.00 0.00 H new ATOM 0 HB2 ALA A 50 0.472 6.546 6.191 1.00 0.00 H new ATOM 0 HB3 ALA A 50 0.184 7.760 7.459 1.00 0.00 H new ATOM 732 N GLY A 51 4.100 8.461 7.730 1.00 0.00 N ATOM 733 CA GLY A 51 4.811 9.586 8.310 1.00 0.00 C ATOM 734 C GLY A 51 5.423 9.253 9.656 1.00 0.00 C ATOM 735 O GLY A 51 6.628 9.027 9.759 1.00 0.00 O ATOM 0 H GLY A 51 4.643 7.906 7.069 1.00 0.00 H new ATOM 0 HA2 GLY A 51 5.597 9.907 7.626 1.00 0.00 H new ATOM 0 HA3 GLY A 51 4.125 10.426 8.424 1.00 0.00 H new ATOM 739 N GLY A 52 4.591 9.225 10.692 1.00 0.00 N ATOM 740 CA GLY A 52 5.076 8.920 12.025 1.00 0.00 C ATOM 741 C GLY A 52 3.968 8.466 12.956 1.00 0.00 C ATOM 742 O GLY A 52 4.131 8.475 14.176 1.00 0.00 O ATOM 0 H GLY A 52 3.589 9.408 10.632 1.00 0.00 H new ATOM 0 HA2 GLY A 52 5.836 8.141 11.962 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.559 9.803 12.443 1.00 0.00 H new ATOM 746 N ARG A 53 2.838 8.070 12.379 1.00 0.00 N ATOM 747 CA ARG A 53 1.698 7.615 13.165 1.00 0.00 C ATOM 748 C ARG A 53 1.280 6.207 12.751 1.00 0.00 C ATOM 749 O ARG A 53 1.416 5.825 11.589 1.00 0.00 O ATOM 750 CB ARG A 53 0.520 8.577 13.000 1.00 0.00 C ATOM 751 CG ARG A 53 0.743 9.931 13.654 1.00 0.00 C ATOM 752 CD ARG A 53 -0.281 10.952 13.185 1.00 0.00 C ATOM 753 NE ARG A 53 0.095 11.559 11.912 1.00 0.00 N ATOM 754 CZ ARG A 53 1.141 12.364 11.762 1.00 0.00 C ATOM 755 NH1 ARG A 53 1.912 12.655 12.801 1.00 0.00 N ATOM 756 NH2 ARG A 53 1.419 12.878 10.570 1.00 0.00 N ATOM 0 H ARG A 53 2.688 8.055 11.370 1.00 0.00 H new ATOM 0 HA ARG A 53 1.997 7.594 14.213 1.00 0.00 H new ATOM 0 HB2 ARG A 53 0.328 8.724 11.937 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -0.374 8.120 13.426 1.00 0.00 H new ATOM 0 HG2 ARG A 53 0.685 9.827 14.737 1.00 0.00 H new ATOM 0 HG3 ARG A 53 1.747 10.288 13.422 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -1.253 10.470 13.084 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -0.389 11.731 13.940 1.00 0.00 H new ATOM 0 HE ARG A 53 -0.477 11.354 11.093 1.00 0.00 H new ATOM 0 HH11 ARG A 53 1.702 12.260 13.718 1.00 0.00 H new ATOM 0 HH12 ARG A 53 2.715 13.273 12.683 1.00 0.00 H new ATOM 0 HH21 ARG A 53 0.829 12.655 9.768 1.00 0.00 H new ATOM 0 HH22 ARG A 53 2.222 13.496 10.456 1.00 0.00 H new ATOM 770 N SER A 54 0.771 5.440 13.710 1.00 0.00 N ATOM 771 CA SER A 54 0.338 4.073 13.446 1.00 0.00 C ATOM 772 C SER A 54 -1.155 3.914 13.720 1.00 0.00 C ATOM 773 O SER A 54 -1.662 4.370 14.744 1.00 0.00 O ATOM 774 CB SER A 54 1.133 3.088 14.306 1.00 0.00 C ATOM 775 OG SER A 54 0.904 3.316 15.686 1.00 0.00 O ATOM 0 H SER A 54 0.648 5.742 14.677 1.00 0.00 H new ATOM 0 HA SER A 54 0.522 3.857 12.394 1.00 0.00 H new ATOM 0 HB2 SER A 54 0.850 2.067 14.051 1.00 0.00 H new ATOM 0 HB3 SER A 54 2.197 3.187 14.089 1.00 0.00 H new ATOM 0 HG SER A 54 0.064 3.808 15.801 1.00 0.00 H new ATOM 781 N GLY A 55 -1.854 3.263 12.794 1.00 0.00 N ATOM 782 CA GLY A 55 -3.281 3.055 12.953 1.00 0.00 C ATOM 783 C GLY A 55 -3.921 2.460 11.715 1.00 0.00 C ATOM 784 O GLY A 55 -3.342 2.497 10.628 1.00 0.00 O ATOM 0 H GLY A 55 -1.457 2.877 11.938 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -3.456 2.395 13.802 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -3.760 4.006 13.185 1.00 0.00 H new ATOM 788 N LEU A 56 -5.118 1.907 11.877 1.00 0.00 N ATOM 789 CA LEU A 56 -5.838 1.299 10.763 1.00 0.00 C ATOM 790 C LEU A 56 -6.555 2.360 9.934 1.00 0.00 C ATOM 791 O LEU A 56 -6.845 3.452 10.422 1.00 0.00 O ATOM 792 CB LEU A 56 -6.846 0.272 11.282 1.00 0.00 C ATOM 793 CG LEU A 56 -6.279 -1.098 11.652 1.00 0.00 C ATOM 794 CD1 LEU A 56 -5.663 -1.064 13.042 1.00 0.00 C ATOM 795 CD2 LEU A 56 -7.363 -2.163 11.574 1.00 0.00 C ATOM 0 H LEU A 56 -5.611 1.867 12.769 1.00 0.00 H new ATOM 0 HA LEU A 56 -5.112 0.796 10.124 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -7.339 0.688 12.161 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -7.615 0.131 10.522 1.00 0.00 H new ATOM 0 HG LEU A 56 -5.497 -1.351 10.936 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -5.265 -2.048 13.288 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -4.857 -0.330 13.065 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -6.425 -0.789 13.771 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -6.941 -3.132 11.841 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -8.168 -1.915 12.266 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -7.758 -2.206 10.559 1.00 0.00 H new ATOM 807 N PHE A 57 -6.840 2.029 8.679 1.00 0.00 N ATOM 808 CA PHE A 57 -7.525 2.952 7.782 1.00 0.00 C ATOM 809 C PHE A 57 -8.334 2.193 6.734 1.00 0.00 C ATOM 810 O PHE A 57 -8.014 1.063 6.365 1.00 0.00 O ATOM 811 CB PHE A 57 -6.514 3.873 7.094 1.00 0.00 C ATOM 812 CG PHE A 57 -5.483 3.135 6.289 1.00 0.00 C ATOM 813 CD1 PHE A 57 -4.342 2.633 6.893 1.00 0.00 C ATOM 814 CD2 PHE A 57 -5.656 2.943 4.927 1.00 0.00 C ATOM 815 CE1 PHE A 57 -3.392 1.954 6.154 1.00 0.00 C ATOM 816 CE2 PHE A 57 -4.709 2.265 4.183 1.00 0.00 C ATOM 817 CZ PHE A 57 -3.576 1.769 4.797 1.00 0.00 C ATOM 0 H PHE A 57 -6.607 1.129 8.260 1.00 0.00 H new ATOM 0 HA PHE A 57 -8.210 3.556 8.377 1.00 0.00 H new ATOM 0 HB2 PHE A 57 -7.048 4.563 6.441 1.00 0.00 H new ATOM 0 HB3 PHE A 57 -6.010 4.476 7.850 1.00 0.00 H new ATOM 0 HD1 PHE A 57 -4.193 2.774 7.953 1.00 0.00 H new ATOM 0 HD2 PHE A 57 -6.541 3.328 4.442 1.00 0.00 H new ATOM 0 HE1 PHE A 57 -2.506 1.568 6.637 1.00 0.00 H new ATOM 0 HE2 PHE A 57 -4.855 2.123 3.122 1.00 0.00 H new ATOM 0 HZ PHE A 57 -2.835 1.238 4.218 1.00 0.00 H new ATOM 827 N PRO A 58 -9.409 2.828 6.243 1.00 0.00 N ATOM 828 CA PRO A 58 -10.286 2.233 5.231 1.00 0.00 C ATOM 829 C PRO A 58 -9.609 2.120 3.870 1.00 0.00 C ATOM 830 O PRO A 58 -9.079 3.100 3.347 1.00 0.00 O ATOM 831 CB PRO A 58 -11.464 3.208 5.164 1.00 0.00 C ATOM 832 CG PRO A 58 -10.902 4.512 5.617 1.00 0.00 C ATOM 833 CD PRO A 58 -9.850 4.177 6.638 1.00 0.00 C ATOM 0 HA PRO A 58 -10.573 1.214 5.490 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -11.862 3.279 4.152 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -12.283 2.885 5.807 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -10.473 5.064 4.781 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -11.679 5.143 6.049 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -9.027 4.891 6.616 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -10.254 4.187 7.650 1.00 0.00 H new ATOM 841 N ALA A 59 -9.630 0.920 3.301 1.00 0.00 N ATOM 842 CA ALA A 59 -9.020 0.681 1.998 1.00 0.00 C ATOM 843 C ALA A 59 -9.927 1.160 0.871 1.00 0.00 C ATOM 844 O ALA A 59 -9.686 0.866 -0.300 1.00 0.00 O ATOM 845 CB ALA A 59 -8.699 -0.797 1.829 1.00 0.00 C ATOM 0 H ALA A 59 -10.063 0.098 3.721 1.00 0.00 H new ATOM 0 HA ALA A 59 -8.092 1.251 1.948 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -8.244 -0.961 0.852 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -8.005 -1.110 2.609 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -9.617 -1.380 1.904 1.00 0.00 H new ATOM 851 N ASP A 60 -10.972 1.897 1.231 1.00 0.00 N ATOM 852 CA ASP A 60 -11.916 2.416 0.249 1.00 0.00 C ATOM 853 C ASP A 60 -11.577 3.857 -0.122 1.00 0.00 C ATOM 854 O ASP A 60 -12.311 4.505 -0.869 1.00 0.00 O ATOM 855 CB ASP A 60 -13.344 2.340 0.792 1.00 0.00 C ATOM 856 CG ASP A 60 -14.368 2.864 -0.196 1.00 0.00 C ATOM 857 OD1 ASP A 60 -14.430 2.333 -1.325 1.00 0.00 O ATOM 858 OD2 ASP A 60 -15.109 3.804 0.161 1.00 0.00 O ATOM 0 H ASP A 60 -11.187 2.148 2.196 1.00 0.00 H new ATOM 0 HA ASP A 60 -11.843 1.801 -0.648 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -13.580 1.306 1.041 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -13.409 2.913 1.717 1.00 0.00 H new ATOM 863 N ILE A 61 -10.461 4.350 0.404 1.00 0.00 N ATOM 864 CA ILE A 61 -10.025 5.714 0.128 1.00 0.00 C ATOM 865 C ILE A 61 -8.597 5.736 -0.405 1.00 0.00 C ATOM 866 O ILE A 61 -8.044 6.800 -0.685 1.00 0.00 O ATOM 867 CB ILE A 61 -10.105 6.596 1.388 1.00 0.00 C ATOM 868 CG1 ILE A 61 -8.910 6.325 2.304 1.00 0.00 C ATOM 869 CG2 ILE A 61 -11.412 6.349 2.126 1.00 0.00 C ATOM 870 CD1 ILE A 61 -8.882 7.201 3.536 1.00 0.00 C ATOM 0 H ILE A 61 -9.842 3.826 1.023 1.00 0.00 H new ATOM 0 HA ILE A 61 -10.699 6.115 -0.629 1.00 0.00 H new ATOM 0 HB ILE A 61 -10.075 7.642 1.083 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -8.928 5.280 2.612 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -7.989 6.475 1.740 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -11.453 6.980 3.014 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -12.250 6.588 1.472 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -11.470 5.302 2.422 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -8.008 6.954 4.139 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -8.832 8.248 3.237 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -9.786 7.034 4.122 1.00 0.00 H new ATOM 882 N VAL A 62 -8.005 4.555 -0.546 1.00 0.00 N ATOM 883 CA VAL A 62 -6.641 4.438 -1.049 1.00 0.00 C ATOM 884 C VAL A 62 -6.577 3.501 -2.250 1.00 0.00 C ATOM 885 O VAL A 62 -7.430 2.630 -2.415 1.00 0.00 O ATOM 886 CB VAL A 62 -5.683 3.924 0.042 1.00 0.00 C ATOM 887 CG1 VAL A 62 -5.879 4.700 1.335 1.00 0.00 C ATOM 888 CG2 VAL A 62 -5.885 2.433 0.269 1.00 0.00 C ATOM 0 H VAL A 62 -8.448 3.665 -0.319 1.00 0.00 H new ATOM 0 HA VAL A 62 -6.329 5.437 -1.354 1.00 0.00 H new ATOM 0 HB VAL A 62 -4.659 4.081 -0.295 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -5.193 4.322 2.094 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -5.679 5.757 1.159 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -6.906 4.578 1.681 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -5.200 2.087 1.043 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -6.912 2.249 0.584 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -5.688 1.894 -0.658 1.00 0.00 H new ATOM 898 N GLN A 63 -5.559 3.686 -3.084 1.00 0.00 N ATOM 899 CA GLN A 63 -5.384 2.856 -4.270 1.00 0.00 C ATOM 900 C GLN A 63 -4.051 2.117 -4.225 1.00 0.00 C ATOM 901 O GLN A 63 -3.071 2.588 -3.647 1.00 0.00 O ATOM 902 CB GLN A 63 -5.462 3.714 -5.534 1.00 0.00 C ATOM 903 CG GLN A 63 -4.177 4.467 -5.839 1.00 0.00 C ATOM 904 CD GLN A 63 -4.177 5.085 -7.224 1.00 0.00 C ATOM 905 OE1 GLN A 63 -5.201 5.107 -7.906 1.00 0.00 O ATOM 906 NE2 GLN A 63 -3.024 5.592 -7.646 1.00 0.00 N ATOM 0 H GLN A 63 -4.844 4.402 -2.961 1.00 0.00 H new ATOM 0 HA GLN A 63 -6.187 2.119 -4.289 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -5.709 3.075 -6.382 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -6.276 4.430 -5.427 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -4.035 5.251 -5.095 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -3.331 3.786 -5.749 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -2.200 5.552 -7.047 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -2.963 6.021 -8.569 1.00 0.00 H new ATOM 915 N PRO A 64 -4.011 0.930 -4.848 1.00 0.00 N ATOM 916 CA PRO A 64 -2.803 0.099 -4.893 1.00 0.00 C ATOM 917 C PRO A 64 -1.714 0.707 -5.771 1.00 0.00 C ATOM 918 O PRO A 64 -2.004 1.400 -6.746 1.00 0.00 O ATOM 919 CB PRO A 64 -3.301 -1.218 -5.494 1.00 0.00 C ATOM 920 CG PRO A 64 -4.503 -0.842 -6.289 1.00 0.00 C ATOM 921 CD PRO A 64 -5.141 0.307 -5.557 1.00 0.00 C ATOM 0 HA PRO A 64 -2.347 -0.011 -3.909 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -2.539 -1.679 -6.123 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -3.551 -1.939 -4.715 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -4.226 -0.553 -7.303 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -5.193 -1.682 -6.374 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -5.618 1.006 -6.244 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -5.910 -0.035 -4.865 1.00 0.00 H new ATOM 929 N ALA A 65 -0.460 0.443 -5.418 1.00 0.00 N ATOM 930 CA ALA A 65 0.672 0.962 -6.176 1.00 0.00 C ATOM 931 C ALA A 65 1.854 0.000 -6.124 1.00 0.00 C ATOM 932 O ALA A 65 1.847 -0.967 -5.364 1.00 0.00 O ATOM 933 CB ALA A 65 1.078 2.330 -5.647 1.00 0.00 C ATOM 0 H ALA A 65 -0.203 -0.127 -4.612 1.00 0.00 H new ATOM 0 HA ALA A 65 0.366 1.064 -7.217 1.00 0.00 H new ATOM 0 HB1 ALA A 65 1.924 2.706 -6.222 1.00 0.00 H new ATOM 0 HB2 ALA A 65 0.240 3.020 -5.742 1.00 0.00 H new ATOM 0 HB3 ALA A 65 1.361 2.245 -4.598 1.00 0.00 H new ATOM 939 N ALA A 66 2.868 0.272 -6.939 1.00 0.00 N ATOM 940 CA ALA A 66 4.058 -0.568 -6.985 1.00 0.00 C ATOM 941 C ALA A 66 4.844 -0.478 -5.682 1.00 0.00 C ATOM 942 O ALA A 66 4.968 0.595 -5.094 1.00 0.00 O ATOM 943 CB ALA A 66 4.937 -0.174 -8.163 1.00 0.00 C ATOM 0 H ALA A 66 2.889 1.068 -7.577 1.00 0.00 H new ATOM 0 HA ALA A 66 3.738 -1.602 -7.115 1.00 0.00 H new ATOM 0 HB1 ALA A 66 5.822 -0.810 -8.185 1.00 0.00 H new ATOM 0 HB2 ALA A 66 4.379 -0.297 -9.091 1.00 0.00 H new ATOM 0 HB3 ALA A 66 5.241 0.868 -8.058 1.00 0.00 H new ATOM 949 N ALA A 67 5.373 -1.613 -5.235 1.00 0.00 N ATOM 950 CA ALA A 67 6.148 -1.661 -4.002 1.00 0.00 C ATOM 951 C ALA A 67 7.583 -1.203 -4.238 1.00 0.00 C ATOM 952 O ALA A 67 8.154 -1.396 -5.311 1.00 0.00 O ATOM 953 CB ALA A 67 6.130 -3.068 -3.422 1.00 0.00 C ATOM 0 H ALA A 67 5.279 -2.511 -5.709 1.00 0.00 H new ATOM 0 HA ALA A 67 5.689 -0.979 -3.286 1.00 0.00 H new ATOM 0 HB1 ALA A 67 6.713 -3.089 -2.501 1.00 0.00 H new ATOM 0 HB2 ALA A 67 5.102 -3.360 -3.208 1.00 0.00 H new ATOM 0 HB3 ALA A 67 6.562 -3.764 -4.141 1.00 0.00 H new