USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 451 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 11 LYS NZ :NH3+ 138:sc= 0.698 (180deg=0.307) USER MOD Set 1.2: A 29 ASN : amide:sc= -2.49! K(o=-1.8!,f=-0.89) USER MOD Single : A 19 HIS : no HD1:sc= -0.0338 X(o=-0.034,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -3.92! C(o=-3.9!,f=-8.9!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HD1:sc= -0.275 X(o=-0.28,f=0) USER MOD Single : A 42 CYS SG : rot 180:sc= -3.27 USER MOD Single : A 48 ASN : amide:sc= -0.483 X(o=-0.48,f=-0.22) USER MOD Single : A 57 LYS NZ :NH3+ -134:sc= 0 (180deg=-0.271) USER MOD ----------------------------------------------------------------- ATOM 66 N ARG A 8 1.782 -5.182 3.445 1.00 0.00 N ATOM 67 CA ARG A 8 0.566 -4.923 2.684 1.00 0.00 C ATOM 68 C ARG A 8 0.869 -4.078 1.449 1.00 0.00 C ATOM 69 O ARG A 8 2.004 -3.645 1.243 1.00 0.00 O ATOM 70 CB ARG A 8 -0.467 -4.213 3.559 1.00 0.00 C ATOM 71 CG ARG A 8 -1.319 -5.162 4.387 1.00 0.00 C ATOM 72 CD ARG A 8 -2.431 -4.421 5.113 1.00 0.00 C ATOM 73 NE ARG A 8 -3.595 -5.274 5.343 1.00 0.00 N ATOM 74 CZ ARG A 8 -4.643 -4.905 6.072 1.00 0.00 C ATOM 75 NH1 ARG A 8 -4.672 -3.707 6.639 1.00 0.00 N ATOM 76 NH2 ARG A 8 -5.664 -5.737 6.236 1.00 0.00 N ATOM 0 HA ARG A 8 0.159 -5.880 2.359 1.00 0.00 H new ATOM 0 HB2 ARG A 8 0.048 -3.523 4.228 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.119 -3.614 2.923 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.751 -5.925 3.739 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -0.690 -5.679 5.112 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.058 -4.051 6.068 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.729 -3.550 4.529 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.604 -6.203 4.921 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.888 -3.066 6.516 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.478 -3.427 7.198 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.644 -6.660 5.802 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.468 -5.453 6.796 1.00 0.00 H new ATOM 90 N ARG A 9 -0.152 -3.848 0.630 1.00 0.00 N ATOM 91 CA ARG A 9 0.006 -3.058 -0.584 1.00 0.00 C ATOM 92 C ARG A 9 -1.266 -2.271 -0.890 1.00 0.00 C ATOM 93 O ARG A 9 -2.362 -2.830 -0.919 1.00 0.00 O ATOM 94 CB ARG A 9 0.354 -3.962 -1.766 1.00 0.00 C ATOM 95 CG ARG A 9 1.633 -4.761 -1.567 1.00 0.00 C ATOM 96 CD ARG A 9 2.316 -5.058 -2.892 1.00 0.00 C ATOM 97 NE ARG A 9 3.319 -6.113 -2.765 1.00 0.00 N ATOM 98 CZ ARG A 9 4.049 -6.559 -3.781 1.00 0.00 C ATOM 99 NH1 ARG A 9 3.888 -6.044 -4.994 1.00 0.00 N ATOM 100 NH2 ARG A 9 4.941 -7.522 -3.588 1.00 0.00 N ATOM 0 H ARG A 9 -1.097 -4.198 0.786 1.00 0.00 H new ATOM 0 HA ARG A 9 0.821 -2.352 -0.423 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.472 -4.652 -1.940 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.453 -3.351 -2.663 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.314 -4.205 -0.922 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.403 -5.697 -1.057 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.568 -5.355 -3.627 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.789 -4.151 -3.268 1.00 0.00 H new ATOM 0 HE ARG A 9 3.467 -6.530 -1.846 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.203 -5.304 -5.147 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.450 -6.388 -5.773 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.067 -7.921 -2.658 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.501 -7.863 -4.370 1.00 0.00 H new ATOM 114 N ALA A 10 -1.112 -0.971 -1.117 1.00 0.00 N ATOM 115 CA ALA A 10 -2.246 -0.108 -1.421 1.00 0.00 C ATOM 116 C ALA A 10 -2.190 0.386 -2.863 1.00 0.00 C ATOM 117 O ALA A 10 -1.111 0.632 -3.403 1.00 0.00 O ATOM 118 CB ALA A 10 -2.287 1.069 -0.460 1.00 0.00 C ATOM 0 H ALA A 10 -0.212 -0.492 -1.096 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.158 -0.693 -1.300 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.139 1.705 -0.700 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.384 0.701 0.562 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.367 1.646 -0.552 1.00 0.00 H new ATOM 124 N LYS A 11 -3.357 0.527 -3.481 1.00 0.00 N ATOM 125 CA LYS A 11 -3.441 0.993 -4.861 1.00 0.00 C ATOM 126 C LYS A 11 -3.822 2.469 -4.915 1.00 0.00 C ATOM 127 O LYS A 11 -4.836 2.879 -4.351 1.00 0.00 O ATOM 128 CB LYS A 11 -4.463 0.161 -5.639 1.00 0.00 C ATOM 129 CG LYS A 11 -4.491 0.468 -7.127 1.00 0.00 C ATOM 130 CD LYS A 11 -5.850 0.163 -7.734 1.00 0.00 C ATOM 131 CE LYS A 11 -6.782 1.362 -7.646 1.00 0.00 C ATOM 132 NZ LYS A 11 -6.438 2.407 -8.649 1.00 0.00 N ATOM 0 H LYS A 11 -4.259 0.325 -3.049 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.460 0.874 -5.320 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.240 -0.897 -5.499 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.455 0.336 -5.222 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.247 1.518 -7.287 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.725 -0.118 -7.635 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.727 -0.127 -8.777 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.298 -0.686 -7.218 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.810 1.035 -7.801 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.731 1.789 -6.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.311 2.782 -9.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.920 3.179 -8.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.842 1.991 -9.393 1.00 0.00 H new ATOM 146 N ALA A 12 -3.004 3.262 -5.598 1.00 0.00 N ATOM 147 CA ALA A 12 -3.259 4.690 -5.730 1.00 0.00 C ATOM 148 C ALA A 12 -4.481 4.954 -6.603 1.00 0.00 C ATOM 149 O ALA A 12 -4.575 4.454 -7.723 1.00 0.00 O ATOM 150 CB ALA A 12 -2.038 5.394 -6.304 1.00 0.00 C ATOM 0 H ALA A 12 -2.159 2.939 -6.069 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.463 5.089 -4.736 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.243 6.460 -6.397 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.186 5.245 -5.640 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.809 4.982 -7.287 1.00 0.00 H new ATOM 156 N LEU A 13 -5.417 5.739 -6.080 1.00 0.00 N ATOM 157 CA LEU A 13 -6.635 6.068 -6.811 1.00 0.00 C ATOM 158 C LEU A 13 -6.399 7.232 -7.769 1.00 0.00 C ATOM 159 O LEU A 13 -7.157 7.433 -8.718 1.00 0.00 O ATOM 160 CB LEU A 13 -7.761 6.416 -5.836 1.00 0.00 C ATOM 161 CG LEU A 13 -8.139 5.328 -4.831 1.00 0.00 C ATOM 162 CD1 LEU A 13 -9.083 5.880 -3.776 1.00 0.00 C ATOM 163 CD2 LEU A 13 -8.768 4.140 -5.544 1.00 0.00 C ATOM 0 H LEU A 13 -5.355 6.159 -5.153 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.925 5.194 -7.395 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.472 7.309 -5.282 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.649 6.673 -6.414 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.231 4.989 -4.333 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.341 5.091 -3.070 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.596 6.698 -3.245 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.990 6.248 -4.256 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.031 3.375 -4.814 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.666 4.465 -6.069 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.058 3.728 -6.261 1.00 0.00 H new ATOM 175 N LEU A 14 -5.341 7.994 -7.515 1.00 0.00 N ATOM 176 CA LEU A 14 -5.001 9.137 -8.356 1.00 0.00 C ATOM 177 C LEU A 14 -3.518 9.475 -8.243 1.00 0.00 C ATOM 178 O LEU A 14 -2.763 8.776 -7.570 1.00 0.00 O ATOM 179 CB LEU A 14 -5.844 10.352 -7.964 1.00 0.00 C ATOM 180 CG LEU A 14 -5.869 10.700 -6.475 1.00 0.00 C ATOM 181 CD1 LEU A 14 -6.212 12.168 -6.275 1.00 0.00 C ATOM 182 CD2 LEU A 14 -6.860 9.812 -5.736 1.00 0.00 C ATOM 0 H LEU A 14 -4.704 7.841 -6.733 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.216 8.872 -9.391 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.474 11.218 -8.513 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.869 10.180 -8.294 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.876 10.522 -6.063 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.225 12.397 -5.209 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.464 12.787 -6.770 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.193 12.374 -6.702 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.864 10.074 -4.678 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.858 9.957 -6.150 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.568 8.768 -5.850 1.00 0.00 H new ATOM 194 N ASP A 15 -3.110 10.552 -8.907 1.00 0.00 N ATOM 195 CA ASP A 15 -1.718 10.985 -8.879 1.00 0.00 C ATOM 196 C ASP A 15 -1.449 11.872 -7.669 1.00 0.00 C ATOM 197 O ASP A 15 -1.853 13.035 -7.637 1.00 0.00 O ATOM 198 CB ASP A 15 -1.370 11.735 -10.164 1.00 0.00 C ATOM 199 CG ASP A 15 -1.477 10.857 -11.396 1.00 0.00 C ATOM 200 OD1 ASP A 15 -0.518 10.105 -11.672 1.00 0.00 O ATOM 201 OD2 ASP A 15 -2.518 10.921 -12.082 1.00 0.00 O ATOM 0 H ASP A 15 -3.724 11.140 -9.471 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.089 10.098 -8.803 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.036 12.591 -10.273 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.356 12.128 -10.088 1.00 0.00 H new ATOM 206 N PHE A 16 -0.767 11.316 -6.672 1.00 0.00 N ATOM 207 CA PHE A 16 -0.446 12.056 -5.457 1.00 0.00 C ATOM 208 C PHE A 16 0.932 12.703 -5.562 1.00 0.00 C ATOM 209 O PHE A 16 1.954 12.029 -5.446 1.00 0.00 O ATOM 210 CB PHE A 16 -0.496 11.129 -4.241 1.00 0.00 C ATOM 211 CG PHE A 16 -0.124 11.807 -2.955 1.00 0.00 C ATOM 212 CD1 PHE A 16 -0.941 12.783 -2.409 1.00 0.00 C ATOM 213 CD2 PHE A 16 1.046 11.469 -2.291 1.00 0.00 C ATOM 214 CE1 PHE A 16 -0.602 13.409 -1.224 1.00 0.00 C ATOM 215 CE2 PHE A 16 1.390 12.092 -1.107 1.00 0.00 C ATOM 216 CZ PHE A 16 0.566 13.064 -0.573 1.00 0.00 C ATOM 0 H PHE A 16 -0.426 10.355 -6.682 1.00 0.00 H new ATOM 0 HA PHE A 16 -1.189 12.844 -5.335 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.501 10.718 -4.148 1.00 0.00 H new ATOM 0 HB3 PHE A 16 0.178 10.288 -4.407 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.854 13.058 -2.915 1.00 0.00 H new ATOM 0 HD2 PHE A 16 1.695 10.711 -2.704 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -1.250 14.167 -0.808 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.303 11.819 -0.599 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.835 13.553 0.352 1.00 0.00 H new ATOM 226 N GLU A 17 0.949 14.013 -5.784 1.00 0.00 N ATOM 227 CA GLU A 17 2.201 14.750 -5.907 1.00 0.00 C ATOM 228 C GLU A 17 2.742 15.137 -4.533 1.00 0.00 C ATOM 229 O GLU A 17 2.215 16.036 -3.877 1.00 0.00 O ATOM 230 CB GLU A 17 2.000 16.004 -6.760 1.00 0.00 C ATOM 231 CG GLU A 17 3.147 16.995 -6.665 1.00 0.00 C ATOM 232 CD GLU A 17 3.303 17.830 -7.923 1.00 0.00 C ATOM 233 OE1 GLU A 17 3.925 17.340 -8.887 1.00 0.00 O ATOM 234 OE2 GLU A 17 2.801 18.974 -7.939 1.00 0.00 O ATOM 0 H GLU A 17 0.111 14.586 -5.882 1.00 0.00 H new ATOM 0 HA GLU A 17 2.928 14.101 -6.395 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.872 15.708 -7.801 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.078 16.498 -6.453 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.982 17.655 -5.813 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.074 16.455 -6.475 1.00 0.00 H new ATOM 241 N ARG A 18 3.795 14.450 -4.103 1.00 0.00 N ATOM 242 CA ARG A 18 4.406 14.720 -2.806 1.00 0.00 C ATOM 243 C ARG A 18 4.903 16.160 -2.730 1.00 0.00 C ATOM 244 O ARG A 18 5.587 16.642 -3.632 1.00 0.00 O ATOM 245 CB ARG A 18 5.566 13.755 -2.554 1.00 0.00 C ATOM 246 CG ARG A 18 6.858 14.166 -3.239 1.00 0.00 C ATOM 247 CD ARG A 18 7.719 12.958 -3.576 1.00 0.00 C ATOM 248 NE ARG A 18 9.024 13.345 -4.106 1.00 0.00 N ATOM 249 CZ ARG A 18 9.221 13.732 -5.361 1.00 0.00 C ATOM 250 NH1 ARG A 18 8.204 13.784 -6.210 1.00 0.00 N ATOM 251 NH2 ARG A 18 10.438 14.069 -5.769 1.00 0.00 N ATOM 0 H ARG A 18 4.243 13.703 -4.633 1.00 0.00 H new ATOM 0 HA ARG A 18 3.647 14.574 -2.037 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.741 13.682 -1.481 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.282 12.761 -2.899 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.628 14.716 -4.151 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.416 14.842 -2.591 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.857 12.351 -2.681 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.201 12.337 -4.307 1.00 0.00 H new ATOM 0 HE ARG A 18 9.827 13.316 -3.478 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.267 13.526 -5.900 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.359 14.082 -7.173 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.223 14.031 -5.119 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.589 14.366 -6.733 1.00 0.00 H new ATOM 265 N HIS A 19 4.551 16.844 -1.645 1.00 0.00 N ATOM 266 CA HIS A 19 4.963 18.231 -1.449 1.00 0.00 C ATOM 267 C HIS A 19 6.368 18.303 -0.861 1.00 0.00 C ATOM 268 O HIS A 19 7.190 19.111 -1.292 1.00 0.00 O ATOM 269 CB HIS A 19 3.975 18.952 -0.531 1.00 0.00 C ATOM 270 CG HIS A 19 4.319 20.390 -0.292 1.00 0.00 C ATOM 271 ND1 HIS A 19 4.016 21.053 0.877 1.00 0.00 N ATOM 272 CD2 HIS A 19 4.949 21.293 -1.081 1.00 0.00 C ATOM 273 CE1 HIS A 19 4.440 22.300 0.797 1.00 0.00 C ATOM 274 NE2 HIS A 19 5.011 22.471 -0.381 1.00 0.00 N ATOM 0 H HIS A 19 3.983 16.462 -0.889 1.00 0.00 H new ATOM 0 HA HIS A 19 4.971 18.723 -2.421 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.978 18.893 -0.967 1.00 0.00 H new ATOM 0 HB3 HIS A 19 3.936 18.432 0.426 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.331 21.118 -2.076 1.00 0.00 H new ATOM 0 HE1 HIS A 19 4.337 23.053 1.565 1.00 0.00 H new ATOM 0 HE2 HIS A 19 5.430 23.338 -0.716 1.00 0.00 H new ATOM 283 N ASP A 20 6.636 17.454 0.126 1.00 0.00 N ATOM 284 CA ASP A 20 7.942 17.422 0.773 1.00 0.00 C ATOM 285 C ASP A 20 8.659 16.107 0.485 1.00 0.00 C ATOM 286 O ASP A 20 8.040 15.132 0.057 1.00 0.00 O ATOM 287 CB ASP A 20 7.792 17.615 2.283 1.00 0.00 C ATOM 288 CG ASP A 20 7.462 19.048 2.654 1.00 0.00 C ATOM 289 OD1 ASP A 20 8.028 19.968 2.026 1.00 0.00 O ATOM 290 OD2 ASP A 20 6.638 19.249 3.570 1.00 0.00 O ATOM 0 H ASP A 20 5.966 16.779 0.495 1.00 0.00 H new ATOM 0 HA ASP A 20 8.541 18.238 0.368 1.00 0.00 H new ATOM 0 HB2 ASP A 20 7.007 16.957 2.654 1.00 0.00 H new ATOM 0 HB3 ASP A 20 8.717 17.318 2.778 1.00 0.00 H new ATOM 295 N ASP A 21 9.966 16.087 0.722 1.00 0.00 N ATOM 296 CA ASP A 21 10.767 14.892 0.488 1.00 0.00 C ATOM 297 C ASP A 21 10.210 13.702 1.265 1.00 0.00 C ATOM 298 O ASP A 21 10.126 12.591 0.742 1.00 0.00 O ATOM 299 CB ASP A 21 12.224 15.141 0.888 1.00 0.00 C ATOM 300 CG ASP A 21 13.191 14.246 0.137 1.00 0.00 C ATOM 301 OD1 ASP A 21 12.941 13.969 -1.054 1.00 0.00 O ATOM 302 OD2 ASP A 21 14.199 13.824 0.743 1.00 0.00 O ATOM 0 H ASP A 21 10.493 16.885 1.076 1.00 0.00 H new ATOM 0 HA ASP A 21 10.725 14.660 -0.576 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.477 16.184 0.698 1.00 0.00 H new ATOM 0 HB3 ASP A 21 12.337 14.975 1.959 1.00 0.00 H new ATOM 307 N ASP A 22 9.832 13.944 2.515 1.00 0.00 N ATOM 308 CA ASP A 22 9.283 12.894 3.365 1.00 0.00 C ATOM 309 C ASP A 22 8.033 12.286 2.737 1.00 0.00 C ATOM 310 O ASP A 22 7.819 11.076 2.807 1.00 0.00 O ATOM 311 CB ASP A 22 8.953 13.451 4.751 1.00 0.00 C ATOM 312 CG ASP A 22 8.563 14.914 4.710 1.00 0.00 C ATOM 313 OD1 ASP A 22 7.526 15.235 4.092 1.00 0.00 O ATOM 314 OD2 ASP A 22 9.294 15.740 5.296 1.00 0.00 O ATOM 0 H ASP A 22 9.896 14.858 2.962 1.00 0.00 H new ATOM 0 HA ASP A 22 10.035 12.111 3.466 1.00 0.00 H new ATOM 0 HB2 ASP A 22 8.138 12.873 5.187 1.00 0.00 H new ATOM 0 HB3 ASP A 22 9.817 13.327 5.404 1.00 0.00 H new ATOM 319 N GLU A 23 7.212 13.133 2.125 1.00 0.00 N ATOM 320 CA GLU A 23 5.983 12.677 1.486 1.00 0.00 C ATOM 321 C GLU A 23 6.290 11.758 0.308 1.00 0.00 C ATOM 322 O GLU A 23 7.136 12.069 -0.533 1.00 0.00 O ATOM 323 CB GLU A 23 5.155 13.873 1.013 1.00 0.00 C ATOM 324 CG GLU A 23 4.289 14.487 2.102 1.00 0.00 C ATOM 325 CD GLU A 23 2.955 13.782 2.253 1.00 0.00 C ATOM 326 OE1 GLU A 23 2.956 12.569 2.547 1.00 0.00 O ATOM 327 OE2 GLU A 23 1.912 14.444 2.074 1.00 0.00 O ATOM 0 H GLU A 23 7.375 14.138 2.058 1.00 0.00 H new ATOM 0 HA GLU A 23 5.408 12.114 2.222 1.00 0.00 H new ATOM 0 HB2 GLU A 23 5.827 14.637 0.622 1.00 0.00 H new ATOM 0 HB3 GLU A 23 4.516 13.558 0.188 1.00 0.00 H new ATOM 0 HG2 GLU A 23 4.824 14.450 3.051 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.116 15.539 1.874 1.00 0.00 H new ATOM 334 N LEU A 24 5.596 10.626 0.252 1.00 0.00 N ATOM 335 CA LEU A 24 5.795 9.660 -0.823 1.00 0.00 C ATOM 336 C LEU A 24 4.872 9.959 -2.000 1.00 0.00 C ATOM 337 O LEU A 24 3.654 9.824 -1.897 1.00 0.00 O ATOM 338 CB LEU A 24 5.545 8.240 -0.311 1.00 0.00 C ATOM 339 CG LEU A 24 5.860 7.108 -1.291 1.00 0.00 C ATOM 340 CD1 LEU A 24 7.354 7.044 -1.568 1.00 0.00 C ATOM 341 CD2 LEU A 24 5.359 5.778 -0.748 1.00 0.00 C ATOM 0 H LEU A 24 4.891 10.355 0.938 1.00 0.00 H new ATOM 0 HA LEU A 24 6.827 9.740 -1.165 1.00 0.00 H new ATOM 0 HB2 LEU A 24 6.140 8.090 0.590 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.498 8.160 -0.018 1.00 0.00 H new ATOM 0 HG LEU A 24 5.345 7.311 -2.230 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.560 6.233 -2.267 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.685 7.988 -2.000 1.00 0.00 H new ATOM 0 HD13 LEU A 24 7.890 6.864 -0.636 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.592 4.984 -1.458 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.846 5.567 0.204 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.280 5.828 -0.601 1.00 0.00 H new ATOM 353 N GLY A 25 5.463 10.363 -3.121 1.00 0.00 N ATOM 354 CA GLY A 25 4.679 10.673 -4.303 1.00 0.00 C ATOM 355 C GLY A 25 4.478 9.465 -5.196 1.00 0.00 C ATOM 356 O GLY A 25 5.321 8.569 -5.242 1.00 0.00 O ATOM 0 H GLY A 25 6.470 10.481 -3.232 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.707 11.063 -3.999 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.176 11.461 -4.869 1.00 0.00 H new ATOM 360 N PHE A 26 3.357 9.440 -5.910 1.00 0.00 N ATOM 361 CA PHE A 26 3.047 8.332 -6.807 1.00 0.00 C ATOM 362 C PHE A 26 2.081 8.774 -7.903 1.00 0.00 C ATOM 363 O PHE A 26 1.710 9.945 -7.983 1.00 0.00 O ATOM 364 CB PHE A 26 2.444 7.167 -6.020 1.00 0.00 C ATOM 365 CG PHE A 26 1.463 7.596 -4.968 1.00 0.00 C ATOM 366 CD1 PHE A 26 0.122 7.761 -5.277 1.00 0.00 C ATOM 367 CD2 PHE A 26 1.881 7.837 -3.668 1.00 0.00 C ATOM 368 CE1 PHE A 26 -0.784 8.157 -4.312 1.00 0.00 C ATOM 369 CE2 PHE A 26 0.980 8.232 -2.698 1.00 0.00 C ATOM 370 CZ PHE A 26 -0.355 8.393 -3.020 1.00 0.00 C ATOM 0 H PHE A 26 2.649 10.174 -5.885 1.00 0.00 H new ATOM 0 HA PHE A 26 3.975 8.004 -7.276 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.947 6.490 -6.714 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.249 6.604 -5.547 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -0.219 7.578 -6.285 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.923 7.715 -3.411 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.826 8.282 -4.567 1.00 0.00 H new ATOM 0 HE2 PHE A 26 1.318 8.415 -1.689 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.061 8.703 -2.263 1.00 0.00 H new ATOM 380 N ARG A 27 1.677 7.828 -8.744 1.00 0.00 N ATOM 381 CA ARG A 27 0.757 8.118 -9.837 1.00 0.00 C ATOM 382 C ARG A 27 -0.438 7.168 -9.808 1.00 0.00 C ATOM 383 O ARG A 27 -0.345 6.053 -9.297 1.00 0.00 O ATOM 384 CB ARG A 27 1.476 8.010 -11.181 1.00 0.00 C ATOM 385 CG ARG A 27 2.651 8.964 -11.323 1.00 0.00 C ATOM 386 CD ARG A 27 2.184 10.391 -11.559 1.00 0.00 C ATOM 387 NE ARG A 27 3.303 11.308 -11.759 1.00 0.00 N ATOM 388 CZ ARG A 27 4.025 11.815 -10.766 1.00 0.00 C ATOM 389 NH1 ARG A 27 3.745 11.497 -9.509 1.00 0.00 N ATOM 390 NH2 ARG A 27 5.029 12.642 -11.028 1.00 0.00 N ATOM 0 H ARG A 27 1.973 6.853 -8.689 1.00 0.00 H new ATOM 0 HA ARG A 27 0.392 9.137 -9.710 1.00 0.00 H new ATOM 0 HB2 ARG A 27 1.831 6.988 -11.312 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.762 8.205 -11.982 1.00 0.00 H new ATOM 0 HG2 ARG A 27 3.264 8.925 -10.422 1.00 0.00 H new ATOM 0 HG3 ARG A 27 3.282 8.645 -12.152 1.00 0.00 H new ATOM 0 HD2 ARG A 27 1.532 10.419 -12.432 1.00 0.00 H new ATOM 0 HD3 ARG A 27 1.591 10.724 -10.707 1.00 0.00 H new ATOM 0 HE ARG A 27 3.543 11.574 -12.714 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.974 10.862 -9.303 1.00 0.00 H new ATOM 0 HH12 ARG A 27 4.301 11.888 -8.748 1.00 0.00 H new ATOM 0 HH21 ARG A 27 5.247 12.889 -11.993 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.582 13.030 -10.264 1.00 0.00 H new ATOM 404 N LYS A 28 -1.559 7.620 -10.358 1.00 0.00 N ATOM 405 CA LYS A 28 -2.772 6.812 -10.399 1.00 0.00 C ATOM 406 C LYS A 28 -2.463 5.390 -10.857 1.00 0.00 C ATOM 407 O LYS A 28 -1.625 5.179 -11.732 1.00 0.00 O ATOM 408 CB LYS A 28 -3.804 7.448 -11.333 1.00 0.00 C ATOM 409 CG LYS A 28 -5.179 6.809 -11.246 1.00 0.00 C ATOM 410 CD LYS A 28 -6.159 7.463 -12.204 1.00 0.00 C ATOM 411 CE LYS A 28 -7.452 6.670 -12.308 1.00 0.00 C ATOM 412 NZ LYS A 28 -8.571 7.498 -12.837 1.00 0.00 N ATOM 0 H LYS A 28 -1.653 8.543 -10.782 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.184 6.769 -9.391 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.890 8.509 -11.097 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -3.444 7.378 -12.360 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -5.102 5.746 -11.473 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.556 6.891 -10.226 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.379 8.476 -11.866 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.703 7.548 -13.190 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.298 5.809 -12.959 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.720 6.283 -11.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.434 6.920 -12.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.735 8.306 -12.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.326 7.847 -13.786 1.00 0.00 H new ATOM 426 N ASN A 29 -3.149 4.419 -10.261 1.00 0.00 N ATOM 427 CA ASN A 29 -2.948 3.017 -10.610 1.00 0.00 C ATOM 428 C ASN A 29 -1.527 2.573 -10.279 1.00 0.00 C ATOM 429 O ASN A 29 -0.856 1.945 -11.099 1.00 0.00 O ATOM 430 CB ASN A 29 -3.233 2.795 -12.097 1.00 0.00 C ATOM 431 CG ASN A 29 -4.433 3.586 -12.581 1.00 0.00 C ATOM 432 OD1 ASN A 29 -4.373 4.254 -13.614 1.00 0.00 O ATOM 433 ND2 ASN A 29 -5.529 3.512 -11.836 1.00 0.00 N ATOM 0 H ASN A 29 -3.848 4.577 -9.535 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.642 2.417 -10.021 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -2.356 3.079 -12.678 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.405 1.734 -12.277 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.368 4.022 -12.112 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.532 2.945 -10.988 1.00 0.00 H new ATOM 440 N ASP A 30 -1.076 2.903 -9.075 1.00 0.00 N ATOM 441 CA ASP A 30 0.266 2.536 -8.635 1.00 0.00 C ATOM 442 C ASP A 30 0.211 1.717 -7.348 1.00 0.00 C ATOM 443 O ASP A 30 -0.569 2.018 -6.444 1.00 0.00 O ATOM 444 CB ASP A 30 1.116 3.789 -8.421 1.00 0.00 C ATOM 445 CG ASP A 30 1.652 4.354 -9.722 1.00 0.00 C ATOM 446 OD1 ASP A 30 1.495 3.688 -10.767 1.00 0.00 O ATOM 447 OD2 ASP A 30 2.227 5.461 -9.695 1.00 0.00 O ATOM 0 H ASP A 30 -1.619 3.424 -8.386 1.00 0.00 H new ATOM 0 HA ASP A 30 0.723 1.925 -9.414 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.518 4.549 -7.917 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.950 3.550 -7.761 1.00 0.00 H new ATOM 452 N ILE A 31 1.043 0.684 -7.275 1.00 0.00 N ATOM 453 CA ILE A 31 1.087 -0.177 -6.099 1.00 0.00 C ATOM 454 C ILE A 31 2.247 0.204 -5.183 1.00 0.00 C ATOM 455 O ILE A 31 3.401 0.234 -5.607 1.00 0.00 O ATOM 456 CB ILE A 31 1.225 -1.660 -6.492 1.00 0.00 C ATOM 457 CG1 ILE A 31 0.112 -2.059 -7.464 1.00 0.00 C ATOM 458 CG2 ILE A 31 1.196 -2.541 -5.253 1.00 0.00 C ATOM 459 CD1 ILE A 31 -1.272 -1.998 -6.854 1.00 0.00 C ATOM 0 H ILE A 31 1.695 0.423 -8.015 1.00 0.00 H new ATOM 0 HA ILE A 31 0.145 -0.036 -5.569 1.00 0.00 H new ATOM 0 HB ILE A 31 2.184 -1.801 -6.991 1.00 0.00 H new ATOM 0 HG12 ILE A 31 0.147 -1.402 -8.333 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.299 -3.072 -7.822 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.295 -3.586 -5.547 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.021 -2.270 -4.594 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.251 -2.399 -4.728 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.011 -2.293 -7.599 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -1.324 -2.676 -6.002 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.479 -0.981 -6.521 1.00 0.00 H new ATOM 471 N ILE A 32 1.927 0.494 -3.926 1.00 0.00 N ATOM 472 CA ILE A 32 2.942 0.869 -2.949 1.00 0.00 C ATOM 473 C ILE A 32 2.990 -0.125 -1.795 1.00 0.00 C ATOM 474 O ILE A 32 1.973 -0.404 -1.159 1.00 0.00 O ATOM 475 CB ILE A 32 2.685 2.280 -2.387 1.00 0.00 C ATOM 476 CG1 ILE A 32 2.549 3.291 -3.527 1.00 0.00 C ATOM 477 CG2 ILE A 32 3.808 2.685 -1.443 1.00 0.00 C ATOM 478 CD1 ILE A 32 1.707 4.496 -3.170 1.00 0.00 C ATOM 0 H ILE A 32 0.975 0.477 -3.561 1.00 0.00 H new ATOM 0 HA ILE A 32 3.900 0.862 -3.470 1.00 0.00 H new ATOM 0 HB ILE A 32 1.751 2.267 -1.826 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.542 3.627 -3.824 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.109 2.794 -4.392 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.613 3.684 -1.053 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.861 1.977 -0.616 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.755 2.684 -1.983 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.654 5.169 -4.025 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.702 4.171 -2.902 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.157 5.017 -2.325 1.00 0.00 H new ATOM 490 N THR A 33 4.178 -0.656 -1.527 1.00 0.00 N ATOM 491 CA THR A 33 4.361 -1.620 -0.449 1.00 0.00 C ATOM 492 C THR A 33 4.301 -0.939 0.913 1.00 0.00 C ATOM 493 O THR A 33 5.230 -0.230 1.303 1.00 0.00 O ATOM 494 CB THR A 33 5.702 -2.365 -0.581 1.00 0.00 C ATOM 495 OG1 THR A 33 5.711 -3.151 -1.778 1.00 0.00 O ATOM 496 CG2 THR A 33 5.942 -3.262 0.623 1.00 0.00 C ATOM 0 H THR A 33 5.030 -0.434 -2.043 1.00 0.00 H new ATOM 0 HA THR A 33 3.547 -2.340 -0.528 1.00 0.00 H new ATOM 0 HB THR A 33 6.501 -1.625 -0.628 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.568 -3.620 -1.855 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.895 -3.778 0.508 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.964 -2.657 1.529 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.139 -3.995 0.696 1.00 0.00 H new ATOM 504 N ILE A 34 3.207 -1.156 1.633 1.00 0.00 N ATOM 505 CA ILE A 34 3.029 -0.564 2.953 1.00 0.00 C ATOM 506 C ILE A 34 4.037 -1.127 3.948 1.00 0.00 C ATOM 507 O ILE A 34 4.075 -2.334 4.192 1.00 0.00 O ATOM 508 CB ILE A 34 1.605 -0.801 3.490 1.00 0.00 C ATOM 509 CG1 ILE A 34 0.567 -0.327 2.471 1.00 0.00 C ATOM 510 CG2 ILE A 34 1.415 -0.085 4.819 1.00 0.00 C ATOM 511 CD1 ILE A 34 -0.855 -0.396 2.981 1.00 0.00 C ATOM 0 H ILE A 34 2.429 -1.739 1.324 1.00 0.00 H new ATOM 0 HA ILE A 34 3.192 0.508 2.842 1.00 0.00 H new ATOM 0 HB ILE A 34 1.466 -1.870 3.652 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.793 0.700 2.186 1.00 0.00 H new ATOM 0 HG13 ILE A 34 0.651 -0.934 1.570 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.404 -0.262 5.186 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.136 -0.465 5.543 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.569 0.985 4.681 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.537 -0.045 2.206 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.099 -1.426 3.240 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.955 0.234 3.865 1.00 0.00 H new ATOM 523 N ILE A 35 4.850 -0.248 4.522 1.00 0.00 N ATOM 524 CA ILE A 35 5.856 -0.658 5.494 1.00 0.00 C ATOM 525 C ILE A 35 5.337 -0.506 6.919 1.00 0.00 C ATOM 526 O ILE A 35 5.309 -1.469 7.686 1.00 0.00 O ATOM 527 CB ILE A 35 7.152 0.160 5.342 1.00 0.00 C ATOM 528 CG1 ILE A 35 7.682 0.056 3.911 1.00 0.00 C ATOM 529 CG2 ILE A 35 8.200 -0.317 6.336 1.00 0.00 C ATOM 530 CD1 ILE A 35 8.092 -1.348 3.519 1.00 0.00 C ATOM 0 H ILE A 35 4.832 0.754 4.331 1.00 0.00 H new ATOM 0 HA ILE A 35 6.074 -1.708 5.299 1.00 0.00 H new ATOM 0 HB ILE A 35 6.930 1.206 5.552 1.00 0.00 H new ATOM 0 HG12 ILE A 35 6.915 0.408 3.221 1.00 0.00 H new ATOM 0 HG13 ILE A 35 8.539 0.720 3.800 1.00 0.00 H new ATOM 0 HG21 ILE A 35 9.110 0.271 6.216 1.00 0.00 H new ATOM 0 HG22 ILE A 35 7.821 -0.196 7.351 1.00 0.00 H new ATOM 0 HG23 ILE A 35 8.421 -1.369 6.155 1.00 0.00 H new ATOM 0 HD11 ILE A 35 8.458 -1.347 2.492 1.00 0.00 H new ATOM 0 HD12 ILE A 35 8.882 -1.696 4.185 1.00 0.00 H new ATOM 0 HD13 ILE A 35 7.232 -2.013 3.597 1.00 0.00 H new ATOM 542 N SER A 36 4.925 0.708 7.267 1.00 0.00 N ATOM 543 CA SER A 36 4.408 0.987 8.602 1.00 0.00 C ATOM 544 C SER A 36 3.167 1.873 8.530 1.00 0.00 C ATOM 545 O SER A 36 2.805 2.365 7.462 1.00 0.00 O ATOM 546 CB SER A 36 5.481 1.663 9.457 1.00 0.00 C ATOM 547 OG SER A 36 5.300 1.365 10.831 1.00 0.00 O ATOM 0 H SER A 36 4.939 1.515 6.643 1.00 0.00 H new ATOM 0 HA SER A 36 4.131 0.039 9.062 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.469 1.331 9.137 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.443 2.742 9.307 1.00 0.00 H new ATOM 0 HG SER A 36 5.999 1.807 11.356 1.00 0.00 H new ATOM 553 N GLN A 37 2.521 2.070 9.675 1.00 0.00 N ATOM 554 CA GLN A 37 1.321 2.895 9.743 1.00 0.00 C ATOM 555 C GLN A 37 1.412 3.895 10.891 1.00 0.00 C ATOM 556 O GLN A 37 1.123 3.564 12.042 1.00 0.00 O ATOM 557 CB GLN A 37 0.082 2.016 9.912 1.00 0.00 C ATOM 558 CG GLN A 37 0.042 0.829 8.963 1.00 0.00 C ATOM 559 CD GLN A 37 -0.335 1.226 7.549 1.00 0.00 C ATOM 560 OE1 GLN A 37 0.265 2.127 6.963 1.00 0.00 O ATOM 561 NE2 GLN A 37 -1.335 0.552 6.992 1.00 0.00 N ATOM 0 H GLN A 37 2.809 1.669 10.568 1.00 0.00 H new ATOM 0 HA GLN A 37 1.238 3.450 8.809 1.00 0.00 H new ATOM 0 HB2 GLN A 37 0.043 1.651 10.938 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.809 2.625 9.756 1.00 0.00 H new ATOM 0 HG2 GLN A 37 1.018 0.344 8.952 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -0.674 0.096 9.334 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -1.805 -0.188 7.514 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -1.633 0.774 6.042 1.00 0.00 H new ATOM 570 N LYS A 38 1.815 5.119 10.573 1.00 0.00 N ATOM 571 CA LYS A 38 1.943 6.169 11.577 1.00 0.00 C ATOM 572 C LYS A 38 0.590 6.490 12.204 1.00 0.00 C ATOM 573 O LYS A 38 0.435 6.449 13.424 1.00 0.00 O ATOM 574 CB LYS A 38 2.540 7.432 10.952 1.00 0.00 C ATOM 575 CG LYS A 38 3.864 7.194 10.246 1.00 0.00 C ATOM 576 CD LYS A 38 4.708 8.457 10.202 1.00 0.00 C ATOM 577 CE LYS A 38 5.334 8.755 11.556 1.00 0.00 C ATOM 578 NZ LYS A 38 6.553 7.935 11.796 1.00 0.00 N ATOM 0 H LYS A 38 2.059 5.410 9.626 1.00 0.00 H new ATOM 0 HA LYS A 38 2.610 5.809 12.360 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.827 7.846 10.239 1.00 0.00 H new ATOM 0 HB3 LYS A 38 2.683 8.180 11.732 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.414 6.405 10.759 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.678 6.844 9.231 1.00 0.00 H new ATOM 0 HD2 LYS A 38 5.493 8.346 9.453 1.00 0.00 H new ATOM 0 HD3 LYS A 38 4.089 9.299 9.893 1.00 0.00 H new ATOM 0 HE2 LYS A 38 5.591 9.813 11.612 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.605 8.562 12.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 6.950 8.168 12.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 6.304 6.926 11.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 7.259 8.138 11.059 1.00 0.00 H new ATOM 592 N ASP A 39 -0.386 6.808 11.362 1.00 0.00 N ATOM 593 CA ASP A 39 -1.727 7.134 11.833 1.00 0.00 C ATOM 594 C ASP A 39 -2.785 6.417 11.000 1.00 0.00 C ATOM 595 O ASP A 39 -2.465 5.729 10.032 1.00 0.00 O ATOM 596 CB ASP A 39 -1.957 8.645 11.781 1.00 0.00 C ATOM 597 CG ASP A 39 -0.945 9.413 12.607 1.00 0.00 C ATOM 598 OD1 ASP A 39 -1.178 9.588 13.820 1.00 0.00 O ATOM 599 OD2 ASP A 39 0.083 9.840 12.039 1.00 0.00 O ATOM 0 H ASP A 39 -0.274 6.847 10.349 1.00 0.00 H new ATOM 0 HA ASP A 39 -1.814 6.797 12.866 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.907 8.982 10.746 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.961 8.869 12.141 1.00 0.00 H new ATOM 604 N GLU A 40 -4.047 6.582 11.387 1.00 0.00 N ATOM 605 CA GLU A 40 -5.151 5.948 10.676 1.00 0.00 C ATOM 606 C GLU A 40 -5.260 6.485 9.250 1.00 0.00 C ATOM 607 O GLU A 40 -6.055 5.991 8.450 1.00 0.00 O ATOM 608 CB GLU A 40 -6.467 6.180 11.420 1.00 0.00 C ATOM 609 CG GLU A 40 -6.606 5.344 12.683 1.00 0.00 C ATOM 610 CD GLU A 40 -5.802 5.900 13.842 1.00 0.00 C ATOM 611 OE1 GLU A 40 -6.105 7.026 14.288 1.00 0.00 O ATOM 612 OE2 GLU A 40 -4.871 5.208 14.304 1.00 0.00 O ATOM 0 H GLU A 40 -4.329 7.148 12.187 1.00 0.00 H new ATOM 0 HA GLU A 40 -4.952 4.877 10.630 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.546 7.235 11.682 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -7.298 5.954 10.751 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.657 5.293 12.966 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.281 4.324 12.477 1.00 0.00 H new ATOM 619 N HIS A 41 -4.458 7.498 8.943 1.00 0.00 N ATOM 620 CA HIS A 41 -4.464 8.102 7.615 1.00 0.00 C ATOM 621 C HIS A 41 -3.049 8.186 7.050 1.00 0.00 C ATOM 622 O HIS A 41 -2.807 7.821 5.900 1.00 0.00 O ATOM 623 CB HIS A 41 -5.088 9.497 7.670 1.00 0.00 C ATOM 624 CG HIS A 41 -6.470 9.513 8.248 1.00 0.00 C ATOM 625 ND1 HIS A 41 -6.940 10.536 9.044 1.00 0.00 N ATOM 626 CD2 HIS A 41 -7.484 8.623 8.141 1.00 0.00 C ATOM 627 CE1 HIS A 41 -8.185 10.274 9.403 1.00 0.00 C ATOM 628 NE2 HIS A 41 -8.538 9.120 8.869 1.00 0.00 N ATOM 0 H HIS A 41 -3.796 7.918 9.595 1.00 0.00 H new ATOM 0 HA HIS A 41 -5.061 7.470 6.958 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -4.447 10.149 8.263 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -5.120 9.912 6.663 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -7.468 7.696 7.587 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -8.807 10.898 10.027 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -9.447 8.670 8.979 1.00 0.00 H new ATOM 637 N CYS A 42 -2.120 8.672 7.866 1.00 0.00 N ATOM 638 CA CYS A 42 -0.728 8.805 7.447 1.00 0.00 C ATOM 639 C CYS A 42 -0.014 7.459 7.494 1.00 0.00 C ATOM 640 O CYS A 42 0.403 7.003 8.559 1.00 0.00 O ATOM 641 CB CYS A 42 0.000 9.813 8.338 1.00 0.00 C ATOM 642 SG CYS A 42 1.797 9.625 8.351 1.00 0.00 S ATOM 0 H CYS A 42 -2.305 8.980 8.821 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.717 9.165 6.418 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.247 10.821 8.004 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.372 9.715 9.358 1.00 0.00 H new ATOM 0 HG CYS A 42 2.322 10.523 9.131 1.00 0.00 H new ATOM 648 N TRP A 43 0.120 6.826 6.335 1.00 0.00 N ATOM 649 CA TRP A 43 0.783 5.531 6.244 1.00 0.00 C ATOM 650 C TRP A 43 2.137 5.657 5.554 1.00 0.00 C ATOM 651 O TRP A 43 2.347 6.558 4.741 1.00 0.00 O ATOM 652 CB TRP A 43 -0.099 4.535 5.486 1.00 0.00 C ATOM 653 CG TRP A 43 -1.349 4.165 6.225 1.00 0.00 C ATOM 654 CD1 TRP A 43 -1.609 4.372 7.551 1.00 0.00 C ATOM 655 CD2 TRP A 43 -2.508 3.525 5.683 1.00 0.00 C ATOM 656 NE1 TRP A 43 -2.858 3.897 7.864 1.00 0.00 N ATOM 657 CE2 TRP A 43 -3.431 3.374 6.735 1.00 0.00 C ATOM 658 CE3 TRP A 43 -2.856 3.066 4.410 1.00 0.00 C ATOM 659 CZ2 TRP A 43 -4.679 2.781 6.551 1.00 0.00 C ATOM 660 CZ3 TRP A 43 -4.094 2.478 4.229 1.00 0.00 C ATOM 661 CH2 TRP A 43 -4.993 2.340 5.295 1.00 0.00 C ATOM 0 H TRP A 43 -0.222 7.188 5.445 1.00 0.00 H new ATOM 0 HA TRP A 43 0.947 5.164 7.257 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -0.370 4.962 4.520 1.00 0.00 H new ATOM 0 HB3 TRP A 43 0.476 3.631 5.285 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.931 4.840 8.249 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -3.290 3.928 8.788 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -2.170 3.169 3.582 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -5.373 2.674 7.371 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -4.373 2.119 3.249 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -5.953 1.876 5.121 1.00 0.00 H new ATOM 672 N VAL A 44 3.051 4.751 5.882 1.00 0.00 N ATOM 673 CA VAL A 44 4.384 4.762 5.292 1.00 0.00 C ATOM 674 C VAL A 44 4.599 3.546 4.397 1.00 0.00 C ATOM 675 O VAL A 44 4.736 2.423 4.881 1.00 0.00 O ATOM 676 CB VAL A 44 5.477 4.787 6.376 1.00 0.00 C ATOM 677 CG1 VAL A 44 6.860 4.799 5.742 1.00 0.00 C ATOM 678 CG2 VAL A 44 5.291 5.987 7.292 1.00 0.00 C ATOM 0 H VAL A 44 2.893 4.000 6.553 1.00 0.00 H new ATOM 0 HA VAL A 44 4.457 5.669 4.692 1.00 0.00 H new ATOM 0 HB VAL A 44 5.388 3.882 6.977 1.00 0.00 H new ATOM 0 HG11 VAL A 44 7.619 4.817 6.524 1.00 0.00 H new ATOM 0 HG12 VAL A 44 6.988 3.905 5.132 1.00 0.00 H new ATOM 0 HG13 VAL A 44 6.965 5.684 5.115 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.072 5.989 8.052 1.00 0.00 H new ATOM 0 HG22 VAL A 44 5.352 6.904 6.707 1.00 0.00 H new ATOM 0 HG23 VAL A 44 4.315 5.929 7.774 1.00 0.00 H new ATOM 688 N GLY A 45 4.628 3.779 3.089 1.00 0.00 N ATOM 689 CA GLY A 45 4.826 2.694 2.146 1.00 0.00 C ATOM 690 C GLY A 45 6.140 2.809 1.398 1.00 0.00 C ATOM 691 O GLY A 45 6.935 3.708 1.665 1.00 0.00 O ATOM 0 H GLY A 45 4.518 4.700 2.665 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.797 1.744 2.679 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.004 2.684 1.431 1.00 0.00 H new ATOM 695 N GLU A 46 6.367 1.894 0.459 1.00 0.00 N ATOM 696 CA GLU A 46 7.594 1.897 -0.327 1.00 0.00 C ATOM 697 C GLU A 46 7.285 1.829 -1.820 1.00 0.00 C ATOM 698 O GLU A 46 6.593 0.920 -2.281 1.00 0.00 O ATOM 699 CB GLU A 46 8.485 0.719 0.074 1.00 0.00 C ATOM 700 CG GLU A 46 9.963 0.956 -0.195 1.00 0.00 C ATOM 701 CD GLU A 46 10.722 -0.332 -0.451 1.00 0.00 C ATOM 702 OE1 GLU A 46 10.394 -1.351 0.192 1.00 0.00 O ATOM 703 OE2 GLU A 46 11.642 -0.320 -1.295 1.00 0.00 O ATOM 0 H GLU A 46 5.718 1.143 0.225 1.00 0.00 H new ATOM 0 HA GLU A 46 8.122 2.829 -0.125 1.00 0.00 H new ATOM 0 HB2 GLU A 46 8.346 0.513 1.135 1.00 0.00 H new ATOM 0 HB3 GLU A 46 8.163 -0.170 -0.468 1.00 0.00 H new ATOM 0 HG2 GLU A 46 10.071 1.615 -1.057 1.00 0.00 H new ATOM 0 HG3 GLU A 46 10.406 1.471 0.657 1.00 0.00 H new ATOM 710 N LEU A 47 7.799 2.797 -2.570 1.00 0.00 N ATOM 711 CA LEU A 47 7.577 2.850 -4.011 1.00 0.00 C ATOM 712 C LEU A 47 8.687 3.632 -4.703 1.00 0.00 C ATOM 713 O LEU A 47 9.072 4.711 -4.258 1.00 0.00 O ATOM 714 CB LEU A 47 6.220 3.487 -4.315 1.00 0.00 C ATOM 715 CG LEU A 47 5.856 3.614 -5.794 1.00 0.00 C ATOM 716 CD1 LEU A 47 5.286 2.305 -6.318 1.00 0.00 C ATOM 717 CD2 LEU A 47 4.865 4.751 -6.004 1.00 0.00 C ATOM 0 H LEU A 47 8.373 3.557 -2.204 1.00 0.00 H new ATOM 0 HA LEU A 47 7.585 1.829 -4.394 1.00 0.00 H new ATOM 0 HB2 LEU A 47 5.446 2.900 -3.820 1.00 0.00 H new ATOM 0 HB3 LEU A 47 6.200 4.482 -3.870 1.00 0.00 H new ATOM 0 HG LEU A 47 6.764 3.841 -6.353 1.00 0.00 H new ATOM 0 HD11 LEU A 47 5.033 2.415 -7.372 1.00 0.00 H new ATOM 0 HD12 LEU A 47 6.027 1.514 -6.203 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.389 2.047 -5.754 1.00 0.00 H new ATOM 0 HD21 LEU A 47 4.617 4.827 -7.063 1.00 0.00 H new ATOM 0 HD22 LEU A 47 3.958 4.554 -5.432 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.309 5.688 -5.667 1.00 0.00 H new ATOM 729 N ASN A 48 9.197 3.080 -5.801 1.00 0.00 N ATOM 730 CA ASN A 48 10.262 3.727 -6.558 1.00 0.00 C ATOM 731 C ASN A 48 11.524 3.865 -5.711 1.00 0.00 C ATOM 732 O ASN A 48 12.281 4.825 -5.859 1.00 0.00 O ATOM 733 CB ASN A 48 9.807 5.105 -7.043 1.00 0.00 C ATOM 734 CG ASN A 48 8.641 5.021 -8.010 1.00 0.00 C ATOM 735 OD1 ASN A 48 7.657 5.750 -7.877 1.00 0.00 O ATOM 736 ND2 ASN A 48 8.747 4.129 -8.988 1.00 0.00 N ATOM 0 H ASN A 48 8.889 2.187 -6.185 1.00 0.00 H new ATOM 0 HA ASN A 48 10.491 3.103 -7.422 1.00 0.00 H new ATOM 0 HB2 ASN A 48 9.521 5.713 -6.185 1.00 0.00 H new ATOM 0 HB3 ASN A 48 10.642 5.611 -7.528 1.00 0.00 H new ATOM 0 HD21 ASN A 48 7.994 4.026 -9.669 1.00 0.00 H new ATOM 0 HD22 ASN A 48 9.581 3.546 -9.059 1.00 0.00 H new ATOM 743 N GLY A 49 11.745 2.899 -4.826 1.00 0.00 N ATOM 744 CA GLY A 49 12.916 2.931 -3.971 1.00 0.00 C ATOM 745 C GLY A 49 12.853 4.042 -2.942 1.00 0.00 C ATOM 746 O GLY A 49 13.876 4.439 -2.380 1.00 0.00 O ATOM 0 H GLY A 49 11.134 2.095 -4.686 1.00 0.00 H new ATOM 0 HA2 GLY A 49 13.016 1.973 -3.461 1.00 0.00 H new ATOM 0 HA3 GLY A 49 13.807 3.059 -4.585 1.00 0.00 H new ATOM 750 N LEU A 50 11.649 4.546 -2.692 1.00 0.00 N ATOM 751 CA LEU A 50 11.455 5.620 -1.723 1.00 0.00 C ATOM 752 C LEU A 50 10.469 5.203 -0.637 1.00 0.00 C ATOM 753 O LEU A 50 9.427 4.613 -0.926 1.00 0.00 O ATOM 754 CB LEU A 50 10.954 6.883 -2.426 1.00 0.00 C ATOM 755 CG LEU A 50 11.624 7.220 -3.759 1.00 0.00 C ATOM 756 CD1 LEU A 50 10.688 8.037 -4.636 1.00 0.00 C ATOM 757 CD2 LEU A 50 12.929 7.969 -3.525 1.00 0.00 C ATOM 0 H LEU A 50 10.793 4.228 -3.147 1.00 0.00 H new ATOM 0 HA LEU A 50 12.416 5.830 -1.253 1.00 0.00 H new ATOM 0 HB2 LEU A 50 9.883 6.779 -2.597 1.00 0.00 H new ATOM 0 HB3 LEU A 50 11.088 7.728 -1.751 1.00 0.00 H new ATOM 0 HG LEU A 50 11.851 6.288 -4.276 1.00 0.00 H new ATOM 0 HD11 LEU A 50 11.182 8.267 -5.580 1.00 0.00 H new ATOM 0 HD12 LEU A 50 9.781 7.465 -4.831 1.00 0.00 H new ATOM 0 HD13 LEU A 50 10.429 8.965 -4.126 1.00 0.00 H new ATOM 0 HD21 LEU A 50 13.392 8.201 -4.484 1.00 0.00 H new ATOM 0 HD22 LEU A 50 12.726 8.895 -2.987 1.00 0.00 H new ATOM 0 HD23 LEU A 50 13.604 7.348 -2.936 1.00 0.00 H new ATOM 769 N ARG A 51 10.804 5.515 0.610 1.00 0.00 N ATOM 770 CA ARG A 51 9.946 5.173 1.739 1.00 0.00 C ATOM 771 C ARG A 51 9.541 6.424 2.511 1.00 0.00 C ATOM 772 O ARG A 51 10.360 7.038 3.194 1.00 0.00 O ATOM 773 CB ARG A 51 10.661 4.194 2.672 1.00 0.00 C ATOM 774 CG ARG A 51 9.717 3.284 3.440 1.00 0.00 C ATOM 775 CD ARG A 51 10.297 2.892 4.790 1.00 0.00 C ATOM 776 NE ARG A 51 10.551 4.054 5.637 1.00 0.00 N ATOM 777 CZ ARG A 51 10.651 3.992 6.960 1.00 0.00 C ATOM 778 NH1 ARG A 51 10.521 2.829 7.584 1.00 0.00 N ATOM 779 NH2 ARG A 51 10.883 5.093 7.662 1.00 0.00 N ATOM 0 H ARG A 51 11.662 6.004 0.865 1.00 0.00 H new ATOM 0 HA ARG A 51 9.045 4.700 1.349 1.00 0.00 H new ATOM 0 HB2 ARG A 51 11.346 3.581 2.086 1.00 0.00 H new ATOM 0 HB3 ARG A 51 11.266 4.758 3.382 1.00 0.00 H new ATOM 0 HG2 ARG A 51 8.762 3.788 3.586 1.00 0.00 H new ATOM 0 HG3 ARG A 51 9.518 2.387 2.854 1.00 0.00 H new ATOM 0 HD2 ARG A 51 9.608 2.217 5.298 1.00 0.00 H new ATOM 0 HD3 ARG A 51 11.227 2.344 4.639 1.00 0.00 H new ATOM 0 HE ARG A 51 10.658 4.964 5.188 1.00 0.00 H new ATOM 0 HH11 ARG A 51 10.344 1.980 7.048 1.00 0.00 H new ATOM 0 HH12 ARG A 51 10.598 2.784 8.600 1.00 0.00 H new ATOM 0 HH21 ARG A 51 10.985 5.989 7.186 1.00 0.00 H new ATOM 0 HH22 ARG A 51 10.959 5.043 8.678 1.00 0.00 H new ATOM 793 N GLY A 52 8.268 6.796 2.399 1.00 0.00 N ATOM 794 CA GLY A 52 7.776 7.973 3.092 1.00 0.00 C ATOM 795 C GLY A 52 6.315 7.850 3.477 1.00 0.00 C ATOM 796 O GLY A 52 5.689 6.816 3.243 1.00 0.00 O ATOM 0 H GLY A 52 7.570 6.304 1.841 1.00 0.00 H new ATOM 0 HA2 GLY A 52 8.372 8.138 3.989 1.00 0.00 H new ATOM 0 HA3 GLY A 52 7.908 8.848 2.455 1.00 0.00 H new ATOM 800 N TRP A 53 5.771 8.907 4.071 1.00 0.00 N ATOM 801 CA TRP A 53 4.375 8.911 4.491 1.00 0.00 C ATOM 802 C TRP A 53 3.473 9.425 3.375 1.00 0.00 C ATOM 803 O TRP A 53 3.947 9.979 2.384 1.00 0.00 O ATOM 804 CB TRP A 53 4.199 9.773 5.743 1.00 0.00 C ATOM 805 CG TRP A 53 4.262 11.244 5.463 1.00 0.00 C ATOM 806 CD1 TRP A 53 5.379 11.978 5.178 1.00 0.00 C ATOM 807 CD2 TRP A 53 3.163 12.160 5.444 1.00 0.00 C ATOM 808 NE1 TRP A 53 5.039 13.295 4.984 1.00 0.00 N ATOM 809 CE2 TRP A 53 3.685 13.432 5.141 1.00 0.00 C ATOM 810 CE3 TRP A 53 1.787 12.030 5.652 1.00 0.00 C ATOM 811 CZ2 TRP A 53 2.879 14.563 5.042 1.00 0.00 C ATOM 812 CZ3 TRP A 53 0.988 13.153 5.554 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.536 14.406 5.250 1.00 0.00 C ATOM 0 H TRP A 53 6.275 9.771 4.272 1.00 0.00 H new ATOM 0 HA TRP A 53 4.088 7.885 4.722 1.00 0.00 H new ATOM 0 HB2 TRP A 53 3.240 9.539 6.205 1.00 0.00 H new ATOM 0 HB3 TRP A 53 4.973 9.514 6.466 1.00 0.00 H new ATOM 0 HD1 TRP A 53 6.381 11.581 5.115 1.00 0.00 H new ATOM 0 HE1 TRP A 53 5.689 14.048 4.760 1.00 0.00 H new ATOM 0 HE3 TRP A 53 1.356 11.068 5.885 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 3.299 15.530 4.809 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -0.076 13.063 5.714 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.885 15.265 5.178 1.00 0.00 H new ATOM 824 N PHE A 54 2.167 9.237 3.542 1.00 0.00 N ATOM 825 CA PHE A 54 1.197 9.682 2.547 1.00 0.00 C ATOM 826 C PHE A 54 -0.229 9.458 3.040 1.00 0.00 C ATOM 827 O PHE A 54 -0.504 8.563 3.840 1.00 0.00 O ATOM 828 CB PHE A 54 1.414 8.940 1.226 1.00 0.00 C ATOM 829 CG PHE A 54 1.102 7.473 1.304 1.00 0.00 C ATOM 830 CD1 PHE A 54 -0.207 7.034 1.418 1.00 0.00 C ATOM 831 CD2 PHE A 54 2.119 6.531 1.264 1.00 0.00 C ATOM 832 CE1 PHE A 54 -0.498 5.685 1.489 1.00 0.00 C ATOM 833 CE2 PHE A 54 1.834 5.181 1.334 1.00 0.00 C ATOM 834 CZ PHE A 54 0.524 4.757 1.449 1.00 0.00 C ATOM 0 H PHE A 54 1.757 8.780 4.356 1.00 0.00 H new ATOM 0 HA PHE A 54 1.343 10.750 2.385 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.791 9.395 0.456 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.450 9.067 0.913 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -1.010 7.755 1.452 1.00 0.00 H new ATOM 0 HD2 PHE A 54 3.145 6.856 1.177 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -1.523 5.357 1.576 1.00 0.00 H new ATOM 0 HE2 PHE A 54 2.635 4.457 1.299 1.00 0.00 H new ATOM 0 HZ PHE A 54 0.300 3.702 1.507 1.00 0.00 H new ATOM 844 N PRO A 55 -1.161 10.292 2.553 1.00 0.00 N ATOM 845 CA PRO A 55 -2.574 10.207 2.930 1.00 0.00 C ATOM 846 C PRO A 55 -3.252 8.962 2.364 1.00 0.00 C ATOM 847 O PRO A 55 -3.576 8.907 1.179 1.00 0.00 O ATOM 848 CB PRO A 55 -3.182 11.472 2.317 1.00 0.00 C ATOM 849 CG PRO A 55 -2.284 11.809 1.178 1.00 0.00 C ATOM 850 CD PRO A 55 -0.905 11.381 1.597 1.00 0.00 C ATOM 0 HA PRO A 55 -2.704 10.135 4.010 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -4.203 11.296 1.978 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -3.222 12.284 3.043 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -2.594 11.291 0.270 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -2.312 12.877 0.962 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -0.315 11.039 0.747 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.353 12.200 2.059 1.00 0.00 H new ATOM 858 N ALA A 56 -3.461 7.968 3.219 1.00 0.00 N ATOM 859 CA ALA A 56 -4.101 6.726 2.805 1.00 0.00 C ATOM 860 C ALA A 56 -5.349 7.002 1.972 1.00 0.00 C ATOM 861 O ALA A 56 -5.625 6.303 0.997 1.00 0.00 O ATOM 862 CB ALA A 56 -4.452 5.881 4.021 1.00 0.00 C ATOM 0 H ALA A 56 -3.196 7.998 4.204 1.00 0.00 H new ATOM 0 HA ALA A 56 -3.396 6.173 2.184 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -4.929 4.957 3.696 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.543 5.645 4.575 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -5.135 6.435 4.664 1.00 0.00 H new ATOM 868 N LYS A 57 -6.099 8.027 2.364 1.00 0.00 N ATOM 869 CA LYS A 57 -7.318 8.397 1.653 1.00 0.00 C ATOM 870 C LYS A 57 -7.070 8.473 0.150 1.00 0.00 C ATOM 871 O LYS A 57 -7.914 8.070 -0.650 1.00 0.00 O ATOM 872 CB LYS A 57 -7.841 9.742 2.162 1.00 0.00 C ATOM 873 CG LYS A 57 -6.772 10.817 2.249 1.00 0.00 C ATOM 874 CD LYS A 57 -7.209 11.966 3.141 1.00 0.00 C ATOM 875 CE LYS A 57 -8.028 12.990 2.372 1.00 0.00 C ATOM 876 NZ LYS A 57 -9.482 12.669 2.399 1.00 0.00 N ATOM 0 H LYS A 57 -5.885 8.616 3.169 1.00 0.00 H new ATOM 0 HA LYS A 57 -8.066 7.627 1.842 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -8.637 10.086 1.502 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -8.283 9.601 3.148 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -5.850 10.384 2.637 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -6.551 11.194 1.250 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -7.798 11.578 3.973 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -6.331 12.449 3.570 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -7.866 13.980 2.799 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -7.684 13.029 1.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -9.876 12.764 1.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -9.616 11.693 2.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -9.970 13.325 3.041 1.00 0.00 H new ATOM 890 N PHE A 58 -5.905 8.990 -0.229 1.00 0.00 N ATOM 891 CA PHE A 58 -5.546 9.119 -1.636 1.00 0.00 C ATOM 892 C PHE A 58 -5.443 7.747 -2.297 1.00 0.00 C ATOM 893 O PHE A 58 -5.666 7.608 -3.500 1.00 0.00 O ATOM 894 CB PHE A 58 -4.220 9.867 -1.779 1.00 0.00 C ATOM 895 CG PHE A 58 -4.382 11.357 -1.891 1.00 0.00 C ATOM 896 CD1 PHE A 58 -4.753 12.112 -0.791 1.00 0.00 C ATOM 897 CD2 PHE A 58 -4.164 12.001 -3.098 1.00 0.00 C ATOM 898 CE1 PHE A 58 -4.903 13.482 -0.892 1.00 0.00 C ATOM 899 CE2 PHE A 58 -4.313 13.372 -3.206 1.00 0.00 C ATOM 900 CZ PHE A 58 -4.682 14.113 -2.101 1.00 0.00 C ATOM 0 H PHE A 58 -5.193 9.326 0.420 1.00 0.00 H new ATOM 0 HA PHE A 58 -6.331 9.687 -2.136 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -3.590 9.642 -0.919 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -3.697 9.499 -2.662 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -4.927 11.624 0.157 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -3.874 11.426 -3.965 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -5.193 14.059 -0.026 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -4.141 13.862 -4.153 1.00 0.00 H new ATOM 0 HZ PHE A 58 -4.798 15.184 -2.182 1.00 0.00 H new ATOM 910 N VAL A 59 -5.101 6.738 -1.503 1.00 0.00 N ATOM 911 CA VAL A 59 -4.969 5.377 -2.010 1.00 0.00 C ATOM 912 C VAL A 59 -6.035 4.463 -1.416 1.00 0.00 C ATOM 913 O VAL A 59 -6.841 4.888 -0.590 1.00 0.00 O ATOM 914 CB VAL A 59 -3.578 4.796 -1.697 1.00 0.00 C ATOM 915 CG1 VAL A 59 -2.488 5.788 -2.070 1.00 0.00 C ATOM 916 CG2 VAL A 59 -3.479 4.409 -0.229 1.00 0.00 C ATOM 0 H VAL A 59 -4.910 6.837 -0.506 1.00 0.00 H new ATOM 0 HA VAL A 59 -5.100 5.427 -3.091 1.00 0.00 H new ATOM 0 HB VAL A 59 -3.437 3.896 -2.296 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -1.512 5.359 -1.841 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -2.547 6.009 -3.136 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -2.623 6.708 -1.501 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -2.489 4.000 -0.026 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -3.642 5.290 0.391 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -4.235 3.659 0.001 1.00 0.00 H new ATOM 926 N GLU A 60 -6.033 3.204 -1.846 1.00 0.00 N ATOM 927 CA GLU A 60 -7.001 2.230 -1.355 1.00 0.00 C ATOM 928 C GLU A 60 -6.300 0.968 -0.859 1.00 0.00 C ATOM 929 O GLU A 60 -5.300 0.535 -1.432 1.00 0.00 O ATOM 930 CB GLU A 60 -7.999 1.871 -2.460 1.00 0.00 C ATOM 931 CG GLU A 60 -9.333 1.367 -1.934 1.00 0.00 C ATOM 932 CD GLU A 60 -10.117 2.442 -1.208 1.00 0.00 C ATOM 933 OE1 GLU A 60 -9.844 2.671 -0.011 1.00 0.00 O ATOM 934 OE2 GLU A 60 -11.004 3.057 -1.837 1.00 0.00 O ATOM 0 H GLU A 60 -5.373 2.836 -2.532 1.00 0.00 H new ATOM 0 HA GLU A 60 -7.538 2.678 -0.519 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -8.171 2.749 -3.082 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -7.559 1.108 -3.102 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -9.927 0.988 -2.765 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -9.160 0.530 -1.258 1.00 0.00 H new ATOM 941 N VAL A 61 -6.831 0.386 0.210 1.00 0.00 N ATOM 942 CA VAL A 61 -6.258 -0.826 0.785 1.00 0.00 C ATOM 943 C VAL A 61 -6.612 -2.052 -0.050 1.00 0.00 C ATOM 944 O VAL A 61 -7.651 -2.086 -0.712 1.00 0.00 O ATOM 945 CB VAL A 61 -6.743 -1.044 2.230 1.00 0.00 C ATOM 946 CG1 VAL A 61 -6.115 -2.298 2.820 1.00 0.00 C ATOM 947 CG2 VAL A 61 -6.430 0.171 3.088 1.00 0.00 C ATOM 0 H VAL A 61 -7.657 0.734 0.696 1.00 0.00 H new ATOM 0 HA VAL A 61 -5.176 -0.694 0.789 1.00 0.00 H new ATOM 0 HB VAL A 61 -7.824 -1.179 2.214 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -6.469 -2.436 3.842 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -6.395 -3.163 2.219 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -5.030 -2.195 2.823 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -6.780 -0.002 4.106 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -5.353 0.341 3.099 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -6.932 1.047 2.676 1.00 0.00 H new ATOM 957 N LEU A 62 -5.743 -3.056 -0.015 1.00 0.00 N ATOM 958 CA LEU A 62 -5.965 -4.285 -0.768 1.00 0.00 C ATOM 959 C LEU A 62 -5.672 -5.510 0.092 1.00 0.00 C ATOM 960 O LEU A 62 -4.534 -5.732 0.506 1.00 0.00 O ATOM 961 CB LEU A 62 -5.086 -4.304 -2.020 1.00 0.00 C ATOM 962 CG LEU A 62 -4.753 -2.940 -2.625 1.00 0.00 C ATOM 963 CD1 LEU A 62 -3.459 -3.014 -3.423 1.00 0.00 C ATOM 964 CD2 LEU A 62 -5.895 -2.452 -3.504 1.00 0.00 C ATOM 0 H LEU A 62 -4.879 -3.043 0.526 1.00 0.00 H new ATOM 0 HA LEU A 62 -7.013 -4.316 -1.067 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -4.151 -4.809 -1.776 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -5.584 -4.905 -2.781 1.00 0.00 H new ATOM 0 HG LEU A 62 -4.617 -2.227 -1.812 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -3.236 -2.035 -3.847 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -2.644 -3.319 -2.767 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -3.569 -3.741 -4.228 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -5.640 -1.480 -3.926 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -6.063 -3.165 -4.311 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -6.802 -2.361 -2.906 1.00 0.00 H new