USER MOD reduce.3.24.130724 H: found=0, std=0, add=435, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 435 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 11 LYS NZ :NH3+ -133:sc= -0.0133 (180deg=-1.6!) USER MOD Single : A 14 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= -1.32 K(o=-1.3,f=-5.6!) USER MOD Single : A 16 TYR OH : rot -172:sc= -0.304 USER MOD Single : A 19 LYS NZ :NH3+ -170:sc= -0.349 (180deg=-0.525) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -4.19! C(o=-4.2!,f=-6.5!) USER MOD Single : A 28 LYS NZ :NH3+ -146:sc= 0.924 (180deg=0.324) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 41 ASN :FLIP amide:sc= -0.178 F(o=-0.85,f=-0.18) USER MOD Single : A 43 TYR OH : rot 103:sc= 1.26 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 ASN : amide:sc= -0.166 K(o=-0.17,f=-2!) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 58 SER OG : rot 180:sc= -0.896 USER MOD ----------------------------------------------------------------- ATOM 66 N PRO A 8 -6.710 -8.345 0.770 1.00 0.00 N ATOM 67 CA PRO A 8 -5.259 -8.311 0.566 1.00 0.00 C ATOM 68 C PRO A 8 -4.602 -7.130 1.273 1.00 0.00 C ATOM 69 O PRO A 8 -5.273 -6.171 1.654 1.00 0.00 O ATOM 70 CB PRO A 8 -5.117 -8.172 -0.951 1.00 0.00 C ATOM 71 CG PRO A 8 -6.384 -7.526 -1.393 1.00 0.00 C ATOM 72 CD PRO A 8 -7.452 -8.031 -0.462 1.00 0.00 C ATOM 0 HA PRO A 8 -4.769 -9.195 0.974 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.251 -7.565 -1.213 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.981 -9.143 -1.426 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.306 -6.440 -1.345 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.614 -7.784 -2.427 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.221 -7.279 -0.287 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.953 -8.911 -0.865 1.00 0.00 H new ATOM 80 N ARG A 9 -3.286 -7.207 1.445 1.00 0.00 N ATOM 81 CA ARG A 9 -2.539 -6.144 2.107 1.00 0.00 C ATOM 82 C ARG A 9 -1.128 -6.036 1.537 1.00 0.00 C ATOM 83 O ARG A 9 -0.658 -6.936 0.841 1.00 0.00 O ATOM 84 CB ARG A 9 -2.474 -6.400 3.614 1.00 0.00 C ATOM 85 CG ARG A 9 -3.827 -6.329 4.303 1.00 0.00 C ATOM 86 CD ARG A 9 -3.701 -6.545 5.803 1.00 0.00 C ATOM 87 NE ARG A 9 -3.294 -5.327 6.499 1.00 0.00 N ATOM 88 CZ ARG A 9 -3.090 -5.264 7.810 1.00 0.00 C ATOM 89 NH1 ARG A 9 -3.253 -6.342 8.563 1.00 0.00 N ATOM 90 NH2 ARG A 9 -2.721 -4.119 8.370 1.00 0.00 N ATOM 0 H ARG A 9 -2.716 -7.994 1.135 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.058 -5.202 1.928 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.038 -7.384 3.788 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.805 -5.670 4.069 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.283 -5.358 4.111 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.492 -7.083 3.880 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.656 -6.888 6.201 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.973 -7.333 5.996 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.159 -4.479 5.949 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.536 -7.224 8.136 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.095 -6.290 9.569 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.594 -3.287 7.794 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.564 -4.071 9.377 1.00 0.00 H new ATOM 104 N ALA A 10 -0.458 -4.928 1.837 1.00 0.00 N ATOM 105 CA ALA A 10 0.900 -4.703 1.356 1.00 0.00 C ATOM 106 C ALA A 10 1.794 -4.167 2.469 1.00 0.00 C ATOM 107 O ALA A 10 1.328 -3.481 3.379 1.00 0.00 O ATOM 108 CB ALA A 10 0.889 -3.741 0.177 1.00 0.00 C ATOM 0 H ALA A 10 -0.833 -4.173 2.411 1.00 0.00 H new ATOM 0 HA ALA A 10 1.306 -5.660 1.027 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.909 -3.582 -0.172 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.291 -4.162 -0.631 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.459 -2.789 0.488 1.00 0.00 H new ATOM 114 N LYS A 11 3.082 -4.486 2.391 1.00 0.00 N ATOM 115 CA LYS A 11 4.043 -4.037 3.391 1.00 0.00 C ATOM 116 C LYS A 11 4.974 -2.976 2.814 1.00 0.00 C ATOM 117 O LYS A 11 5.472 -3.115 1.697 1.00 0.00 O ATOM 118 CB LYS A 11 4.863 -5.222 3.909 1.00 0.00 C ATOM 119 CG LYS A 11 5.943 -4.827 4.901 1.00 0.00 C ATOM 120 CD LYS A 11 6.536 -6.043 5.593 1.00 0.00 C ATOM 121 CE LYS A 11 7.989 -5.812 5.979 1.00 0.00 C ATOM 122 NZ LYS A 11 8.110 -5.067 7.262 1.00 0.00 N ATOM 0 H LYS A 11 3.484 -5.054 1.645 1.00 0.00 H new ATOM 0 HA LYS A 11 3.488 -3.597 4.219 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.192 -5.939 4.382 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.326 -5.730 3.063 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.732 -4.281 4.383 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.524 -4.151 5.647 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.954 -6.275 6.485 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.467 -6.908 4.933 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.498 -6.772 6.067 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.491 -5.256 5.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.802 -4.298 7.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.185 -4.667 7.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.428 -5.715 8.011 1.00 0.00 H new ATOM 136 N ALA A 12 5.205 -1.916 3.582 1.00 0.00 N ATOM 137 CA ALA A 12 6.078 -0.833 3.148 1.00 0.00 C ATOM 138 C ALA A 12 7.531 -1.292 3.081 1.00 0.00 C ATOM 139 O ALA A 12 8.020 -1.972 3.984 1.00 0.00 O ATOM 140 CB ALA A 12 5.943 0.361 4.081 1.00 0.00 C ATOM 0 H ALA A 12 4.799 -1.785 4.508 1.00 0.00 H new ATOM 0 HA ALA A 12 5.772 -0.533 2.146 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.601 1.162 3.744 1.00 0.00 H new ATOM 0 HB2 ALA A 12 4.911 0.712 4.075 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.220 0.065 5.093 1.00 0.00 H new ATOM 146 N LEU A 13 8.216 -0.918 2.006 1.00 0.00 N ATOM 147 CA LEU A 13 9.613 -1.293 1.821 1.00 0.00 C ATOM 148 C LEU A 13 10.536 -0.111 2.104 1.00 0.00 C ATOM 149 O LEU A 13 11.704 -0.292 2.450 1.00 0.00 O ATOM 150 CB LEU A 13 9.841 -1.802 0.396 1.00 0.00 C ATOM 151 CG LEU A 13 9.010 -3.014 -0.024 1.00 0.00 C ATOM 152 CD1 LEU A 13 8.972 -3.136 -1.539 1.00 0.00 C ATOM 153 CD2 LEU A 13 9.566 -4.285 0.602 1.00 0.00 C ATOM 0 H LEU A 13 7.827 -0.355 1.249 1.00 0.00 H new ATOM 0 HA LEU A 13 9.846 -2.090 2.527 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.634 -0.987 -0.297 1.00 0.00 H new ATOM 0 HB3 LEU A 13 10.896 -2.054 0.286 1.00 0.00 H new ATOM 0 HG LEU A 13 7.990 -2.873 0.334 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.376 -4.004 -1.819 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.526 -2.237 -1.965 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.986 -3.254 -1.920 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.962 -5.138 0.292 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.595 -4.432 0.275 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.539 -4.197 1.688 1.00 0.00 H new ATOM 165 N CYS A 14 10.003 1.097 1.958 1.00 0.00 N ATOM 166 CA CYS A 14 10.778 2.308 2.199 1.00 0.00 C ATOM 167 C CYS A 14 9.868 3.466 2.595 1.00 0.00 C ATOM 168 O CYS A 14 8.646 3.371 2.492 1.00 0.00 O ATOM 169 CB CYS A 14 11.584 2.680 0.954 1.00 0.00 C ATOM 170 SG CYS A 14 10.570 3.136 -0.472 1.00 0.00 S ATOM 0 H CYS A 14 9.038 1.263 1.674 1.00 0.00 H new ATOM 0 HA CYS A 14 11.465 2.112 3.022 1.00 0.00 H new ATOM 0 HB2 CYS A 14 12.245 3.512 1.197 1.00 0.00 H new ATOM 0 HB3 CYS A 14 12.219 1.838 0.680 1.00 0.00 H new ATOM 0 HG CYS A 14 11.341 3.436 -1.475 1.00 0.00 H new ATOM 176 N ASN A 15 10.473 4.559 3.051 1.00 0.00 N ATOM 177 CA ASN A 15 9.716 5.735 3.465 1.00 0.00 C ATOM 178 C ASN A 15 9.102 6.439 2.259 1.00 0.00 C ATOM 179 O ASN A 15 9.767 7.219 1.577 1.00 0.00 O ATOM 180 CB ASN A 15 10.619 6.704 4.230 1.00 0.00 C ATOM 181 CG ASN A 15 11.814 7.151 3.410 1.00 0.00 C ATOM 182 OD1 ASN A 15 12.077 6.616 2.333 1.00 0.00 O ATOM 183 ND2 ASN A 15 12.544 8.138 3.918 1.00 0.00 N ATOM 0 H ASN A 15 11.484 4.654 3.143 1.00 0.00 H new ATOM 0 HA ASN A 15 8.910 5.406 4.120 1.00 0.00 H new ATOM 0 HB2 ASN A 15 10.039 7.578 4.528 1.00 0.00 H new ATOM 0 HB3 ASN A 15 10.968 6.225 5.145 1.00 0.00 H new ATOM 0 HD21 ASN A 15 13.360 8.482 3.411 1.00 0.00 H new ATOM 0 HD22 ASN A 15 12.289 8.552 4.815 1.00 0.00 H new ATOM 190 N TYR A 16 7.829 6.159 2.002 1.00 0.00 N ATOM 191 CA TYR A 16 7.125 6.763 0.877 1.00 0.00 C ATOM 192 C TYR A 16 6.374 8.017 1.315 1.00 0.00 C ATOM 193 O TYR A 16 5.601 8.591 0.548 1.00 0.00 O ATOM 194 CB TYR A 16 6.149 5.760 0.261 1.00 0.00 C ATOM 195 CG TYR A 16 5.797 6.064 -1.178 1.00 0.00 C ATOM 196 CD1 TYR A 16 6.758 5.996 -2.179 1.00 0.00 C ATOM 197 CD2 TYR A 16 4.502 6.419 -1.537 1.00 0.00 C ATOM 198 CE1 TYR A 16 6.441 6.273 -3.494 1.00 0.00 C ATOM 199 CE2 TYR A 16 4.175 6.697 -2.850 1.00 0.00 C ATOM 200 CZ TYR A 16 5.148 6.623 -3.825 1.00 0.00 C ATOM 201 OH TYR A 16 4.828 6.899 -5.134 1.00 0.00 O ATOM 0 H TYR A 16 7.263 5.517 2.558 1.00 0.00 H new ATOM 0 HA TYR A 16 7.865 7.047 0.128 1.00 0.00 H new ATOM 0 HB2 TYR A 16 6.583 4.762 0.317 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.235 5.744 0.854 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.771 5.722 -1.924 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.738 6.479 -0.776 1.00 0.00 H new ATOM 0 HE1 TYR A 16 7.201 6.216 -4.259 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.164 6.971 -3.112 1.00 0.00 H new ATOM 0 HH TYR A 16 3.913 7.247 -5.181 1.00 0.00 H new ATOM 211 N ARG A 17 6.609 8.437 2.554 1.00 0.00 N ATOM 212 CA ARG A 17 5.956 9.622 3.096 1.00 0.00 C ATOM 213 C ARG A 17 6.634 10.894 2.595 1.00 0.00 C ATOM 214 O ARG A 17 6.370 11.988 3.093 1.00 0.00 O ATOM 215 CB ARG A 17 5.977 9.588 4.625 1.00 0.00 C ATOM 216 CG ARG A 17 7.377 9.530 5.214 1.00 0.00 C ATOM 217 CD ARG A 17 7.942 10.923 5.447 1.00 0.00 C ATOM 218 NE ARG A 17 9.166 10.891 6.242 1.00 0.00 N ATOM 219 CZ ARG A 17 10.045 11.886 6.278 1.00 0.00 C ATOM 220 NH1 ARG A 17 9.836 12.986 5.568 1.00 0.00 N ATOM 221 NH2 ARG A 17 11.136 11.783 7.027 1.00 0.00 N ATOM 0 H ARG A 17 7.247 7.974 3.201 1.00 0.00 H new ATOM 0 HA ARG A 17 4.921 9.624 2.754 1.00 0.00 H new ATOM 0 HB2 ARG A 17 5.468 10.473 5.007 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.411 8.722 4.968 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.354 8.983 6.157 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.033 8.978 4.541 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.146 11.397 4.487 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.197 11.536 5.953 1.00 0.00 H new ATOM 0 HE ARG A 17 9.357 10.059 6.800 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.998 13.070 4.992 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.513 13.748 5.598 1.00 0.00 H new ATOM 0 HH21 ARG A 17 11.300 10.939 7.576 1.00 0.00 H new ATOM 0 HH22 ARG A 17 11.810 12.548 7.054 1.00 0.00 H new ATOM 235 N GLY A 18 7.512 10.742 1.608 1.00 0.00 N ATOM 236 CA GLY A 18 8.215 11.885 1.057 1.00 0.00 C ATOM 237 C GLY A 18 7.282 12.868 0.378 1.00 0.00 C ATOM 238 O GLY A 18 6.230 13.211 0.917 1.00 0.00 O ATOM 0 H GLY A 18 7.749 9.847 1.180 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.756 12.394 1.855 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.958 11.539 0.339 1.00 0.00 H new ATOM 242 N LYS A 19 7.667 13.324 -0.809 1.00 0.00 N ATOM 243 CA LYS A 19 6.858 14.273 -1.564 1.00 0.00 C ATOM 244 C LYS A 19 6.414 13.673 -2.894 1.00 0.00 C ATOM 245 O LYS A 19 7.214 13.527 -3.818 1.00 0.00 O ATOM 246 CB LYS A 19 7.646 15.562 -1.811 1.00 0.00 C ATOM 247 CG LYS A 19 9.107 15.326 -2.153 1.00 0.00 C ATOM 248 CD LYS A 19 9.953 15.164 -0.901 1.00 0.00 C ATOM 249 CE LYS A 19 11.241 14.409 -1.192 1.00 0.00 C ATOM 250 NZ LYS A 19 10.982 12.985 -1.542 1.00 0.00 N ATOM 0 H LYS A 19 8.535 13.051 -1.269 1.00 0.00 H new ATOM 0 HA LYS A 19 5.970 14.504 -0.976 1.00 0.00 H new ATOM 0 HB2 LYS A 19 7.176 16.115 -2.624 1.00 0.00 H new ATOM 0 HB3 LYS A 19 7.587 16.190 -0.922 1.00 0.00 H new ATOM 0 HG2 LYS A 19 9.197 14.434 -2.772 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.484 16.162 -2.742 1.00 0.00 H new ATOM 0 HD2 LYS A 19 10.190 16.146 -0.491 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.382 14.631 -0.141 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.769 14.894 -2.013 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.894 14.456 -0.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 11.882 12.464 -1.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 10.356 12.560 -0.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.527 12.934 -2.476 1.00 0.00 H new ATOM 264 N ASN A 20 5.134 13.328 -2.985 1.00 0.00 N ATOM 265 CA ASN A 20 4.584 12.745 -4.203 1.00 0.00 C ATOM 266 C ASN A 20 3.251 13.393 -4.563 1.00 0.00 C ATOM 267 O ASN A 20 2.494 13.835 -3.698 1.00 0.00 O ATOM 268 CB ASN A 20 4.401 11.235 -4.033 1.00 0.00 C ATOM 269 CG ASN A 20 5.694 10.470 -4.233 1.00 0.00 C ATOM 270 OD1 ASN A 20 6.320 10.551 -5.291 1.00 0.00 O ATOM 271 ND2 ASN A 20 6.102 9.720 -3.216 1.00 0.00 N ATOM 0 H ASN A 20 4.458 13.442 -2.230 1.00 0.00 H new ATOM 0 HA ASN A 20 5.288 12.930 -5.014 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.011 11.029 -3.036 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.658 10.879 -4.746 1.00 0.00 H new ATOM 0 HD21 ASN A 20 6.965 9.182 -3.293 1.00 0.00 H new ATOM 0 HD22 ASN A 20 5.552 9.682 -2.358 1.00 0.00 H new ATOM 278 N PRO A 21 2.954 13.451 -5.870 1.00 0.00 N ATOM 279 CA PRO A 21 1.711 14.042 -6.374 1.00 0.00 C ATOM 280 C PRO A 21 0.488 13.197 -6.034 1.00 0.00 C ATOM 281 O PRO A 21 0.305 12.107 -6.574 1.00 0.00 O ATOM 282 CB PRO A 21 1.928 14.085 -7.889 1.00 0.00 C ATOM 283 CG PRO A 21 2.913 13.001 -8.161 1.00 0.00 C ATOM 284 CD PRO A 21 3.810 12.944 -6.956 1.00 0.00 C ATOM 0 HA PRO A 21 1.514 15.018 -5.930 1.00 0.00 H new ATOM 0 HB2 PRO A 21 0.995 13.917 -8.428 1.00 0.00 H new ATOM 0 HB3 PRO A 21 2.309 15.055 -8.207 1.00 0.00 H new ATOM 0 HG2 PRO A 21 2.410 12.047 -8.318 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.486 13.212 -9.064 1.00 0.00 H new ATOM 0 HD2 PRO A 21 4.152 11.928 -6.757 1.00 0.00 H new ATOM 0 HD3 PRO A 21 4.700 13.560 -7.088 1.00 0.00 H new ATOM 292 N GLY A 22 -0.348 13.709 -5.136 1.00 0.00 N ATOM 293 CA GLY A 22 -1.544 12.988 -4.740 1.00 0.00 C ATOM 294 C GLY A 22 -1.265 11.532 -4.423 1.00 0.00 C ATOM 295 O GLY A 22 -1.935 10.638 -4.940 1.00 0.00 O ATOM 0 H GLY A 22 -0.219 14.610 -4.676 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.982 13.470 -3.866 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.282 13.048 -5.540 1.00 0.00 H new ATOM 299 N ASP A 23 -0.272 11.293 -3.574 1.00 0.00 N ATOM 300 CA ASP A 23 0.095 9.935 -3.190 1.00 0.00 C ATOM 301 C ASP A 23 -0.179 9.696 -1.708 1.00 0.00 C ATOM 302 O ASP A 23 -0.638 10.593 -0.998 1.00 0.00 O ATOM 303 CB ASP A 23 1.571 9.677 -3.496 1.00 0.00 C ATOM 304 CG ASP A 23 1.786 9.132 -4.894 1.00 0.00 C ATOM 305 OD1 ASP A 23 1.672 9.916 -5.860 1.00 0.00 O ATOM 306 OD2 ASP A 23 2.067 7.922 -5.024 1.00 0.00 O ATOM 0 H ASP A 23 0.293 12.022 -3.139 1.00 0.00 H new ATOM 0 HA ASP A 23 -0.515 9.243 -3.770 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.130 10.605 -3.381 1.00 0.00 H new ATOM 0 HB3 ASP A 23 1.972 8.971 -2.768 1.00 0.00 H new ATOM 311 N LEU A 24 0.104 8.483 -1.247 1.00 0.00 N ATOM 312 CA LEU A 24 -0.113 8.126 0.151 1.00 0.00 C ATOM 313 C LEU A 24 1.213 8.024 0.899 1.00 0.00 C ATOM 314 O LEU A 24 2.133 7.332 0.463 1.00 0.00 O ATOM 315 CB LEU A 24 -0.869 6.800 0.247 1.00 0.00 C ATOM 316 CG LEU A 24 -1.532 6.501 1.592 1.00 0.00 C ATOM 317 CD1 LEU A 24 -2.762 5.629 1.399 1.00 0.00 C ATOM 318 CD2 LEU A 24 -0.544 5.832 2.537 1.00 0.00 C ATOM 0 H LEU A 24 0.484 7.730 -1.820 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.710 8.912 0.613 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.638 6.787 -0.525 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.174 5.991 0.019 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.848 7.445 2.037 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.220 5.427 2.367 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.478 6.146 0.760 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.471 4.688 0.932 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.033 5.627 3.489 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.197 4.897 2.098 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.307 6.493 2.701 1.00 0.00 H new ATOM 330 N LYS A 25 1.303 8.716 2.029 1.00 0.00 N ATOM 331 CA LYS A 25 2.514 8.702 2.841 1.00 0.00 C ATOM 332 C LYS A 25 2.459 7.587 3.880 1.00 0.00 C ATOM 333 O LYS A 25 1.524 7.513 4.678 1.00 0.00 O ATOM 334 CB LYS A 25 2.702 10.052 3.537 1.00 0.00 C ATOM 335 CG LYS A 25 2.894 11.211 2.574 1.00 0.00 C ATOM 336 CD LYS A 25 2.363 12.512 3.154 1.00 0.00 C ATOM 337 CE LYS A 25 2.777 13.708 2.310 1.00 0.00 C ATOM 338 NZ LYS A 25 1.847 14.857 2.483 1.00 0.00 N ATOM 0 H LYS A 25 0.551 9.294 2.404 1.00 0.00 H new ATOM 0 HA LYS A 25 3.362 8.519 2.181 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.833 10.252 4.164 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.566 9.993 4.198 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.953 11.321 2.342 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.383 10.994 1.636 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.276 12.467 3.215 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.735 12.637 4.171 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.787 14.014 2.584 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.805 13.419 1.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.163 15.652 1.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.888 14.573 2.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.839 15.150 3.481 1.00 0.00 H new ATOM 352 N PHE A 26 3.467 6.721 3.865 1.00 0.00 N ATOM 353 CA PHE A 26 3.534 5.609 4.807 1.00 0.00 C ATOM 354 C PHE A 26 4.973 5.352 5.244 1.00 0.00 C ATOM 355 O PHE A 26 5.908 5.498 4.457 1.00 0.00 O ATOM 356 CB PHE A 26 2.947 4.344 4.177 1.00 0.00 C ATOM 357 CG PHE A 26 3.591 3.970 2.873 1.00 0.00 C ATOM 358 CD1 PHE A 26 4.730 3.181 2.849 1.00 0.00 C ATOM 359 CD2 PHE A 26 3.057 4.406 1.671 1.00 0.00 C ATOM 360 CE1 PHE A 26 5.324 2.834 1.650 1.00 0.00 C ATOM 361 CE2 PHE A 26 3.647 4.062 0.470 1.00 0.00 C ATOM 362 CZ PHE A 26 4.783 3.276 0.459 1.00 0.00 C ATOM 0 H PHE A 26 4.249 6.768 3.211 1.00 0.00 H new ATOM 0 HA PHE A 26 2.948 5.875 5.687 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.055 3.515 4.877 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.879 4.489 4.017 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.158 2.833 3.777 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.170 5.022 1.673 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.211 2.218 1.645 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.220 4.407 -0.460 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.247 3.008 -0.479 1.00 0.00 H new ATOM 372 N ASN A 27 5.143 4.970 6.506 1.00 0.00 N ATOM 373 CA ASN A 27 6.468 4.694 7.049 1.00 0.00 C ATOM 374 C ASN A 27 6.826 3.220 6.887 1.00 0.00 C ATOM 375 O ASN A 27 6.035 2.337 7.221 1.00 0.00 O ATOM 376 CB ASN A 27 6.528 5.086 8.527 1.00 0.00 C ATOM 377 CG ASN A 27 5.459 4.396 9.352 1.00 0.00 C ATOM 378 OD1 ASN A 27 5.476 3.175 9.514 1.00 0.00 O ATOM 379 ND2 ASN A 27 4.522 5.176 9.878 1.00 0.00 N ATOM 0 H ASN A 27 4.380 4.845 7.171 1.00 0.00 H new ATOM 0 HA ASN A 27 7.193 5.289 6.493 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.510 4.835 8.927 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.413 6.166 8.619 1.00 0.00 H new ATOM 0 HD21 ASN A 27 3.777 4.768 10.443 1.00 0.00 H new ATOM 0 HD22 ASN A 27 4.547 6.183 9.718 1.00 0.00 H new ATOM 386 N LYS A 28 8.023 2.960 6.374 1.00 0.00 N ATOM 387 CA LYS A 28 8.489 1.594 6.170 1.00 0.00 C ATOM 388 C LYS A 28 7.971 0.672 7.269 1.00 0.00 C ATOM 389 O LYS A 28 7.922 1.052 8.439 1.00 0.00 O ATOM 390 CB LYS A 28 10.018 1.554 6.134 1.00 0.00 C ATOM 391 CG LYS A 28 10.583 0.195 5.757 1.00 0.00 C ATOM 392 CD LYS A 28 12.051 0.078 6.130 1.00 0.00 C ATOM 393 CE LYS A 28 12.538 -1.359 6.032 1.00 0.00 C ATOM 394 NZ LYS A 28 12.921 -1.722 4.640 1.00 0.00 N ATOM 0 H LYS A 28 8.689 3.679 6.091 1.00 0.00 H new ATOM 0 HA LYS A 28 8.100 1.244 5.214 1.00 0.00 H new ATOM 0 HB2 LYS A 28 10.376 2.297 5.421 1.00 0.00 H new ATOM 0 HB3 LYS A 28 10.404 1.840 7.113 1.00 0.00 H new ATOM 0 HG2 LYS A 28 10.015 -0.588 6.260 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.465 0.036 4.685 1.00 0.00 H new ATOM 0 HD2 LYS A 28 12.646 0.711 5.472 1.00 0.00 H new ATOM 0 HD3 LYS A 28 12.200 0.445 7.145 1.00 0.00 H new ATOM 0 HE2 LYS A 28 13.394 -1.498 6.692 1.00 0.00 H new ATOM 0 HE3 LYS A 28 11.755 -2.032 6.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 12.694 -2.722 4.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 12.395 -1.126 3.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 13.942 -1.572 4.510 1.00 0.00 H new ATOM 408 N GLY A 29 7.587 -0.542 6.886 1.00 0.00 N ATOM 409 CA GLY A 29 7.079 -1.498 7.852 1.00 0.00 C ATOM 410 C GLY A 29 5.567 -1.473 7.954 1.00 0.00 C ATOM 411 O GLY A 29 4.931 -2.516 8.108 1.00 0.00 O ATOM 0 H GLY A 29 7.619 -0.880 5.924 1.00 0.00 H new ATOM 0 HA2 GLY A 29 7.404 -2.500 7.572 1.00 0.00 H new ATOM 0 HA3 GLY A 29 7.509 -1.285 8.830 1.00 0.00 H new ATOM 415 N ASP A 30 4.990 -0.279 7.869 1.00 0.00 N ATOM 416 CA ASP A 30 3.543 -0.122 7.954 1.00 0.00 C ATOM 417 C ASP A 30 2.847 -0.888 6.833 1.00 0.00 C ATOM 418 O ASP A 30 3.256 -0.822 5.674 1.00 0.00 O ATOM 419 CB ASP A 30 3.165 1.358 7.888 1.00 0.00 C ATOM 420 CG ASP A 30 3.143 2.012 9.255 1.00 0.00 C ATOM 421 OD1 ASP A 30 3.808 1.488 10.174 1.00 0.00 O ATOM 422 OD2 ASP A 30 2.463 3.048 9.407 1.00 0.00 O ATOM 0 H ASP A 30 5.502 0.594 7.741 1.00 0.00 H new ATOM 0 HA ASP A 30 3.213 -0.531 8.909 1.00 0.00 H new ATOM 0 HB2 ASP A 30 3.875 1.883 7.249 1.00 0.00 H new ATOM 0 HB3 ASP A 30 2.184 1.459 7.424 1.00 0.00 H new ATOM 427 N VAL A 31 1.793 -1.617 7.187 1.00 0.00 N ATOM 428 CA VAL A 31 1.040 -2.396 6.211 1.00 0.00 C ATOM 429 C VAL A 31 -0.203 -1.644 5.749 1.00 0.00 C ATOM 430 O VAL A 31 -1.186 -1.538 6.484 1.00 0.00 O ATOM 431 CB VAL A 31 0.616 -3.760 6.788 1.00 0.00 C ATOM 432 CG1 VAL A 31 -0.233 -4.524 5.784 1.00 0.00 C ATOM 433 CG2 VAL A 31 1.839 -4.570 7.191 1.00 0.00 C ATOM 0 H VAL A 31 1.441 -1.684 8.142 1.00 0.00 H new ATOM 0 HA VAL A 31 1.700 -2.559 5.359 1.00 0.00 H new ATOM 0 HB VAL A 31 0.013 -3.587 7.679 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -0.523 -5.485 6.209 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.127 -3.946 5.549 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.342 -4.689 4.873 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.522 -5.531 7.597 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.470 -4.735 6.318 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.403 -4.025 7.948 1.00 0.00 H new ATOM 443 N ILE A 32 -0.154 -1.124 4.527 1.00 0.00 N ATOM 444 CA ILE A 32 -1.277 -0.383 3.967 1.00 0.00 C ATOM 445 C ILE A 32 -2.363 -1.328 3.466 1.00 0.00 C ATOM 446 O ILE A 32 -2.131 -2.139 2.568 1.00 0.00 O ATOM 447 CB ILE A 32 -0.829 0.526 2.807 1.00 0.00 C ATOM 448 CG1 ILE A 32 0.348 1.402 3.243 1.00 0.00 C ATOM 449 CG2 ILE A 32 -1.989 1.387 2.331 1.00 0.00 C ATOM 450 CD1 ILE A 32 1.284 1.763 2.111 1.00 0.00 C ATOM 0 H ILE A 32 0.651 -1.202 3.906 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.678 0.236 4.769 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.503 -0.101 1.977 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.038 2.318 3.691 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.911 0.881 4.017 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.657 2.024 1.511 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -2.801 0.746 1.987 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.342 2.009 3.154 1.00 0.00 H new ATOM 0 HD11 ILE A 32 2.094 2.384 2.493 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.698 0.853 1.677 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.735 2.312 1.346 1.00 0.00 H new ATOM 462 N LEU A 33 -3.551 -1.218 4.050 1.00 0.00 N ATOM 463 CA LEU A 33 -4.676 -2.061 3.662 1.00 0.00 C ATOM 464 C LEU A 33 -5.158 -1.714 2.257 1.00 0.00 C ATOM 465 O LEU A 33 -5.530 -0.573 1.981 1.00 0.00 O ATOM 466 CB LEU A 33 -5.825 -1.905 4.660 1.00 0.00 C ATOM 467 CG LEU A 33 -5.648 -2.613 6.004 1.00 0.00 C ATOM 468 CD1 LEU A 33 -4.964 -1.695 7.005 1.00 0.00 C ATOM 469 CD2 LEU A 33 -6.992 -3.084 6.540 1.00 0.00 C ATOM 0 H LEU A 33 -3.760 -0.553 4.794 1.00 0.00 H new ATOM 0 HA LEU A 33 -4.338 -3.097 3.665 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -5.974 -0.842 4.849 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.738 -2.277 4.194 1.00 0.00 H new ATOM 0 HG LEU A 33 -5.014 -3.487 5.852 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.847 -2.216 7.955 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -3.984 -1.408 6.625 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -5.571 -0.802 7.153 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -6.847 -3.585 7.497 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -7.650 -2.226 6.676 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -7.443 -3.778 5.831 1.00 0.00 H new ATOM 481 N LEU A 34 -5.151 -2.706 1.373 1.00 0.00 N ATOM 482 CA LEU A 34 -5.589 -2.506 -0.004 1.00 0.00 C ATOM 483 C LEU A 34 -7.090 -2.243 -0.065 1.00 0.00 C ATOM 484 O LEU A 34 -7.898 -3.130 0.212 1.00 0.00 O ATOM 485 CB LEU A 34 -5.240 -3.730 -0.854 1.00 0.00 C ATOM 486 CG LEU A 34 -3.779 -3.850 -1.288 1.00 0.00 C ATOM 487 CD1 LEU A 34 -3.547 -5.161 -2.023 1.00 0.00 C ATOM 488 CD2 LEU A 34 -3.383 -2.669 -2.161 1.00 0.00 C ATOM 0 H LEU A 34 -4.847 -3.656 1.585 1.00 0.00 H new ATOM 0 HA LEU A 34 -5.069 -1.634 -0.402 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -5.506 -4.625 -0.292 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.864 -3.717 -1.748 1.00 0.00 H new ATOM 0 HG LEU A 34 -3.153 -3.842 -0.396 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -2.502 -5.229 -2.324 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -3.790 -5.995 -1.365 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -4.183 -5.200 -2.907 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.340 -2.771 -2.460 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -4.015 -2.645 -3.049 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.510 -1.743 -1.600 1.00 0.00 H new ATOM 500 N ARG A 35 -7.457 -1.019 -0.430 1.00 0.00 N ATOM 501 CA ARG A 35 -8.861 -0.639 -0.529 1.00 0.00 C ATOM 502 C ARG A 35 -9.379 -0.835 -1.951 1.00 0.00 C ATOM 503 O ARG A 35 -10.474 -1.358 -2.156 1.00 0.00 O ATOM 504 CB ARG A 35 -9.048 0.818 -0.102 1.00 0.00 C ATOM 505 CG ARG A 35 -10.442 1.359 -0.377 1.00 0.00 C ATOM 506 CD ARG A 35 -11.375 1.119 0.799 1.00 0.00 C ATOM 507 NE ARG A 35 -12.776 1.091 0.390 1.00 0.00 N ATOM 508 CZ ARG A 35 -13.791 1.237 1.234 1.00 0.00 C ATOM 509 NH1 ARG A 35 -13.562 1.419 2.527 1.00 0.00 N ATOM 510 NH2 ARG A 35 -15.040 1.201 0.785 1.00 0.00 N ATOM 0 H ARG A 35 -6.801 -0.273 -0.662 1.00 0.00 H new ATOM 0 HA ARG A 35 -9.434 -1.282 0.139 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -8.837 0.905 0.964 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -8.318 1.437 -0.623 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -10.384 2.427 -0.585 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -10.849 0.882 -1.269 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -11.118 0.174 1.278 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -11.230 1.903 1.542 1.00 0.00 H new ATOM 0 HE ARG A 35 -12.987 0.952 -0.598 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -12.604 1.447 2.876 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -14.344 1.531 3.173 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -15.221 1.061 -0.209 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -15.819 1.313 1.434 1.00 0.00 H new ATOM 524 N ARG A 36 -8.584 -0.411 -2.928 1.00 0.00 N ATOM 525 CA ARG A 36 -8.963 -0.538 -4.330 1.00 0.00 C ATOM 526 C ARG A 36 -7.727 -0.623 -5.221 1.00 0.00 C ATOM 527 O ARG A 36 -6.828 0.212 -5.133 1.00 0.00 O ATOM 528 CB ARG A 36 -9.831 0.648 -4.755 1.00 0.00 C ATOM 529 CG ARG A 36 -10.469 0.475 -6.124 1.00 0.00 C ATOM 530 CD ARG A 36 -10.856 1.815 -6.731 1.00 0.00 C ATOM 531 NE ARG A 36 -11.687 1.657 -7.922 1.00 0.00 N ATOM 532 CZ ARG A 36 -12.490 2.606 -8.388 1.00 0.00 C ATOM 533 NH1 ARG A 36 -12.571 3.775 -7.768 1.00 0.00 N ATOM 534 NH2 ARG A 36 -13.215 2.387 -9.478 1.00 0.00 N ATOM 0 H ARG A 36 -7.674 0.023 -2.775 1.00 0.00 H new ATOM 0 HA ARG A 36 -9.536 -1.458 -4.444 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -10.616 0.797 -4.014 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -9.221 1.551 -4.759 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -9.774 -0.040 -6.788 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -11.354 -0.156 -6.037 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -11.393 2.407 -5.990 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -9.954 2.370 -6.989 1.00 0.00 H new ATOM 0 HE ARG A 36 -11.648 0.769 -8.423 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -12.015 3.948 -6.930 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -13.189 4.502 -8.129 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -13.155 1.489 -9.958 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -13.832 3.117 -9.835 1.00 0.00 H new ATOM 548 N GLN A 37 -7.691 -1.639 -6.078 1.00 0.00 N ATOM 549 CA GLN A 37 -6.566 -1.833 -6.984 1.00 0.00 C ATOM 550 C GLN A 37 -6.786 -1.085 -8.295 1.00 0.00 C ATOM 551 O GLN A 37 -7.635 -1.465 -9.103 1.00 0.00 O ATOM 552 CB GLN A 37 -6.359 -3.323 -7.262 1.00 0.00 C ATOM 553 CG GLN A 37 -5.326 -3.604 -8.341 1.00 0.00 C ATOM 554 CD GLN A 37 -5.292 -5.062 -8.752 1.00 0.00 C ATOM 555 OE1 GLN A 37 -5.551 -5.953 -7.943 1.00 0.00 O ATOM 556 NE2 GLN A 37 -4.971 -5.314 -10.016 1.00 0.00 N ATOM 0 H GLN A 37 -8.428 -2.339 -6.163 1.00 0.00 H new ATOM 0 HA GLN A 37 -5.673 -1.432 -6.504 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -6.052 -3.817 -6.340 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -7.311 -3.764 -7.558 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -5.543 -2.989 -9.215 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -4.340 -3.309 -7.980 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -4.764 -4.545 -10.653 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -4.932 -6.277 -10.350 1.00 0.00 H new ATOM 565 N LEU A 38 -6.018 -0.021 -8.500 1.00 0.00 N ATOM 566 CA LEU A 38 -6.130 0.781 -9.713 1.00 0.00 C ATOM 567 C LEU A 38 -5.371 0.133 -10.866 1.00 0.00 C ATOM 568 O LEU A 38 -5.870 0.061 -11.989 1.00 0.00 O ATOM 569 CB LEU A 38 -5.595 2.193 -9.465 1.00 0.00 C ATOM 570 CG LEU A 38 -6.387 3.046 -8.473 1.00 0.00 C ATOM 571 CD1 LEU A 38 -5.602 4.293 -8.097 1.00 0.00 C ATOM 572 CD2 LEU A 38 -7.742 3.421 -9.055 1.00 0.00 C ATOM 0 H LEU A 38 -5.311 0.306 -7.842 1.00 0.00 H new ATOM 0 HA LEU A 38 -7.184 0.840 -9.984 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -4.569 2.113 -9.107 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -5.560 2.719 -10.419 1.00 0.00 H new ATOM 0 HG LEU A 38 -6.553 2.460 -7.569 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -6.181 4.888 -7.391 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -4.657 4.003 -7.638 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -5.405 4.883 -8.992 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -8.292 4.028 -8.335 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -7.599 3.989 -9.974 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -8.308 2.515 -9.273 1.00 0.00 H new ATOM 584 N ASP A 39 -4.162 -0.340 -10.581 1.00 0.00 N ATOM 585 CA ASP A 39 -3.335 -0.986 -11.593 1.00 0.00 C ATOM 586 C ASP A 39 -2.376 -1.985 -10.954 1.00 0.00 C ATOM 587 O ASP A 39 -2.133 -1.943 -9.749 1.00 0.00 O ATOM 588 CB ASP A 39 -2.549 0.061 -12.384 1.00 0.00 C ATOM 589 CG ASP A 39 -2.265 -0.381 -13.806 1.00 0.00 C ATOM 590 OD1 ASP A 39 -3.043 -1.198 -14.340 1.00 0.00 O ATOM 591 OD2 ASP A 39 -1.265 0.092 -14.385 1.00 0.00 O ATOM 0 H ASP A 39 -3.733 -0.288 -9.657 1.00 0.00 H new ATOM 0 HA ASP A 39 -3.993 -1.526 -12.274 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -3.110 0.995 -12.402 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -1.607 0.265 -11.875 1.00 0.00 H new ATOM 596 N GLU A 40 -1.834 -2.883 -11.771 1.00 0.00 N ATOM 597 CA GLU A 40 -0.903 -3.895 -11.285 1.00 0.00 C ATOM 598 C GLU A 40 0.308 -3.245 -10.621 1.00 0.00 C ATOM 599 O GLU A 40 1.039 -3.891 -9.872 1.00 0.00 O ATOM 600 CB GLU A 40 -0.447 -4.795 -12.435 1.00 0.00 C ATOM 601 CG GLU A 40 -1.533 -5.725 -12.947 1.00 0.00 C ATOM 602 CD GLU A 40 -1.660 -6.987 -12.115 1.00 0.00 C ATOM 603 OE1 GLU A 40 -1.993 -6.877 -10.917 1.00 0.00 O ATOM 604 OE2 GLU A 40 -1.428 -8.085 -12.664 1.00 0.00 O ATOM 0 H GLU A 40 -2.024 -2.930 -12.772 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.421 -4.502 -10.542 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.098 -4.171 -13.257 1.00 0.00 H new ATOM 0 HB3 GLU A 40 0.403 -5.391 -12.104 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -2.487 -5.198 -12.948 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -1.317 -5.996 -13.980 1.00 0.00 H new ATOM 611 N ASN A 41 0.512 -1.962 -10.903 1.00 0.00 N ATOM 612 CA ASN A 41 1.634 -1.224 -10.335 1.00 0.00 C ATOM 613 C ASN A 41 1.147 -0.171 -9.344 1.00 0.00 C ATOM 614 O ASN A 41 1.909 0.300 -8.500 1.00 0.00 O ATOM 615 CB ASN A 41 2.448 -0.558 -11.446 1.00 0.00 C ATOM 616 CG ASN A 41 2.878 -1.542 -12.517 1.00 0.00 C ATOM 617 OD1 ASN A 41 1.923 -1.999 -13.318 1.00 0.00 O flip ATOM 618 ND2 ASN A 41 4.056 -1.886 -12.623 1.00 0.00 N flip ATOM 0 H ASN A 41 -0.085 -1.412 -11.521 1.00 0.00 H new ATOM 0 HA ASN A 41 2.270 -1.931 -9.802 1.00 0.00 H new ATOM 0 HB2 ASN A 41 1.855 0.235 -11.902 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.331 -0.087 -11.014 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.757 -1.509 -11.985 1.00 0.00 H new ATOM 0 HD22 ASN A 41 4.331 -2.548 -13.349 1.00 0.00 H new ATOM 625 N TRP A 42 -0.125 0.193 -9.454 1.00 0.00 N ATOM 626 CA TRP A 42 -0.714 1.190 -8.568 1.00 0.00 C ATOM 627 C TRP A 42 -1.777 0.563 -7.673 1.00 0.00 C ATOM 628 O TRP A 42 -2.609 -0.218 -8.135 1.00 0.00 O ATOM 629 CB TRP A 42 -1.325 2.331 -9.384 1.00 0.00 C ATOM 630 CG TRP A 42 -0.301 3.223 -10.017 1.00 0.00 C ATOM 631 CD1 TRP A 42 0.315 3.037 -11.222 1.00 0.00 C ATOM 632 CD2 TRP A 42 0.227 4.439 -9.478 1.00 0.00 C ATOM 633 NE1 TRP A 42 1.194 4.065 -11.464 1.00 0.00 N ATOM 634 CE2 TRP A 42 1.158 4.938 -10.409 1.00 0.00 C ATOM 635 CE3 TRP A 42 0.003 5.156 -8.299 1.00 0.00 C ATOM 636 CZ2 TRP A 42 1.864 6.120 -10.196 1.00 0.00 C ATOM 637 CZ3 TRP A 42 0.704 6.328 -8.089 1.00 0.00 C ATOM 638 CH2 TRP A 42 1.625 6.801 -9.034 1.00 0.00 C ATOM 0 H TRP A 42 -0.769 -0.187 -10.148 1.00 0.00 H new ATOM 0 HA TRP A 42 0.078 1.589 -7.935 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -1.962 1.911 -10.163 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -1.966 2.929 -8.736 1.00 0.00 H new ATOM 0 HD1 TRP A 42 0.137 2.204 -11.887 1.00 0.00 H new ATOM 0 HE1 TRP A 42 1.778 4.162 -12.294 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -0.705 4.800 -7.565 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 2.575 6.486 -10.922 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 0.540 6.889 -7.181 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.156 7.721 -8.841 1.00 0.00 H new ATOM 649 N TYR A 43 -1.743 0.909 -6.390 1.00 0.00 N ATOM 650 CA TYR A 43 -2.703 0.377 -5.430 1.00 0.00 C ATOM 651 C TYR A 43 -3.236 1.482 -4.524 1.00 0.00 C ATOM 652 O TYR A 43 -2.473 2.296 -4.006 1.00 0.00 O ATOM 653 CB TYR A 43 -2.055 -0.722 -4.586 1.00 0.00 C ATOM 654 CG TYR A 43 -1.489 -1.860 -5.404 1.00 0.00 C ATOM 655 CD1 TYR A 43 -2.294 -2.585 -6.273 1.00 0.00 C ATOM 656 CD2 TYR A 43 -0.147 -2.209 -5.309 1.00 0.00 C ATOM 657 CE1 TYR A 43 -1.780 -3.626 -7.022 1.00 0.00 C ATOM 658 CE2 TYR A 43 0.375 -3.248 -6.055 1.00 0.00 C ATOM 659 CZ TYR A 43 -0.445 -3.953 -6.910 1.00 0.00 C ATOM 660 OH TYR A 43 0.071 -4.989 -7.655 1.00 0.00 O ATOM 0 H TYR A 43 -1.062 1.555 -5.992 1.00 0.00 H new ATOM 0 HA TYR A 43 -3.539 -0.046 -5.986 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -1.257 -0.285 -3.986 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -2.795 -1.118 -3.891 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -3.340 -2.331 -6.365 1.00 0.00 H new ATOM 0 HD2 TYR A 43 0.499 -1.659 -4.641 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -2.420 -4.181 -7.692 1.00 0.00 H new ATOM 0 HE2 TYR A 43 1.420 -3.507 -5.969 1.00 0.00 H new ATOM 0 HH TYR A 43 0.582 -4.627 -8.409 1.00 0.00 H new ATOM 670 N GLN A 44 -4.552 1.503 -4.339 1.00 0.00 N ATOM 671 CA GLN A 44 -5.189 2.508 -3.495 1.00 0.00 C ATOM 672 C GLN A 44 -5.550 1.926 -2.133 1.00 0.00 C ATOM 673 O GLN A 44 -6.517 1.177 -2.003 1.00 0.00 O ATOM 674 CB GLN A 44 -6.443 3.056 -4.178 1.00 0.00 C ATOM 675 CG GLN A 44 -7.083 4.216 -3.432 1.00 0.00 C ATOM 676 CD GLN A 44 -8.414 4.630 -4.028 1.00 0.00 C ATOM 677 OE1 GLN A 44 -8.477 5.122 -5.155 1.00 0.00 O ATOM 678 NE2 GLN A 44 -9.489 4.430 -3.274 1.00 0.00 N ATOM 0 H GLN A 44 -5.198 0.836 -4.762 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.480 3.322 -3.344 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -6.185 3.381 -5.186 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -7.173 2.253 -4.279 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.228 3.936 -2.389 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -6.404 5.068 -3.442 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -9.391 4.019 -2.345 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -10.412 4.687 -3.624 1.00 0.00 H new ATOM 687 N GLY A 45 -4.765 2.275 -1.118 1.00 0.00 N ATOM 688 CA GLY A 45 -5.019 1.778 0.221 1.00 0.00 C ATOM 689 C GLY A 45 -5.325 2.890 1.205 1.00 0.00 C ATOM 690 O GLY A 45 -5.429 4.055 0.821 1.00 0.00 O ATOM 0 H GLY A 45 -3.958 2.893 -1.200 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -5.857 1.081 0.193 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -4.150 1.219 0.568 1.00 0.00 H new ATOM 694 N GLU A 46 -5.472 2.531 2.476 1.00 0.00 N ATOM 695 CA GLU A 46 -5.771 3.508 3.516 1.00 0.00 C ATOM 696 C GLU A 46 -4.899 3.277 4.747 1.00 0.00 C ATOM 697 O GLU A 46 -4.977 2.228 5.388 1.00 0.00 O ATOM 698 CB GLU A 46 -7.249 3.436 3.904 1.00 0.00 C ATOM 699 CG GLU A 46 -7.552 4.044 5.263 1.00 0.00 C ATOM 700 CD GLU A 46 -9.012 3.911 5.649 1.00 0.00 C ATOM 701 OE1 GLU A 46 -9.582 2.818 5.452 1.00 0.00 O ATOM 702 OE2 GLU A 46 -9.585 4.902 6.150 1.00 0.00 O ATOM 0 H GLU A 46 -5.389 1.571 2.810 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.554 4.500 3.120 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -7.840 3.949 3.146 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -7.566 2.393 3.903 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -6.935 3.560 6.019 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -7.277 5.099 5.255 1.00 0.00 H new ATOM 709 N ILE A 47 -4.069 4.263 5.070 1.00 0.00 N ATOM 710 CA ILE A 47 -3.183 4.168 6.223 1.00 0.00 C ATOM 711 C ILE A 47 -3.531 5.219 7.272 1.00 0.00 C ATOM 712 O ILE A 47 -3.761 6.383 6.946 1.00 0.00 O ATOM 713 CB ILE A 47 -1.707 4.335 5.815 1.00 0.00 C ATOM 714 CG1 ILE A 47 -0.787 3.877 6.948 1.00 0.00 C ATOM 715 CG2 ILE A 47 -1.421 5.783 5.446 1.00 0.00 C ATOM 716 CD1 ILE A 47 -0.433 2.407 6.882 1.00 0.00 C ATOM 0 H ILE A 47 -3.992 5.137 4.549 1.00 0.00 H new ATOM 0 HA ILE A 47 -3.324 3.174 6.647 1.00 0.00 H new ATOM 0 HB ILE A 47 -1.514 3.712 4.941 1.00 0.00 H new ATOM 0 HG12 ILE A 47 0.130 4.465 6.920 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.270 4.084 7.903 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -0.374 5.886 5.160 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.056 6.078 4.611 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -1.628 6.424 6.303 1.00 0.00 H new ATOM 0 HD11 ILE A 47 0.221 2.153 7.716 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -1.343 1.811 6.940 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.078 2.198 5.942 1.00 0.00 H new ATOM 728 N ASN A 48 -3.566 4.800 8.533 1.00 0.00 N ATOM 729 CA ASN A 48 -3.884 5.706 9.631 1.00 0.00 C ATOM 730 C ASN A 48 -5.156 6.494 9.334 1.00 0.00 C ATOM 731 O ASN A 48 -5.237 7.690 9.612 1.00 0.00 O ATOM 732 CB ASN A 48 -2.721 6.668 9.879 1.00 0.00 C ATOM 733 CG ASN A 48 -1.712 6.113 10.867 1.00 0.00 C ATOM 734 OD1 ASN A 48 -2.047 5.283 11.712 1.00 0.00 O ATOM 735 ND2 ASN A 48 -0.470 6.571 10.764 1.00 0.00 N ATOM 0 H ASN A 48 -3.378 3.839 8.820 1.00 0.00 H new ATOM 0 HA ASN A 48 -4.049 5.108 10.527 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -2.221 6.881 8.934 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -3.110 7.615 10.254 1.00 0.00 H new ATOM 0 HD21 ASN A 48 0.252 6.235 11.401 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -0.238 7.259 10.048 1.00 0.00 H new ATOM 742 N GLY A 49 -6.149 5.814 8.768 1.00 0.00 N ATOM 743 CA GLY A 49 -7.404 6.466 8.444 1.00 0.00 C ATOM 744 C GLY A 49 -7.259 7.480 7.326 1.00 0.00 C ATOM 745 O GLY A 49 -8.028 8.437 7.243 1.00 0.00 O ATOM 0 H GLY A 49 -6.106 4.823 8.528 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -8.137 5.713 8.155 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -7.792 6.963 9.333 1.00 0.00 H new ATOM 749 N VAL A 50 -6.268 7.271 6.465 1.00 0.00 N ATOM 750 CA VAL A 50 -6.024 8.175 5.347 1.00 0.00 C ATOM 751 C VAL A 50 -5.941 7.410 4.031 1.00 0.00 C ATOM 752 O VAL A 50 -5.119 6.507 3.876 1.00 0.00 O ATOM 753 CB VAL A 50 -4.723 8.975 5.546 1.00 0.00 C ATOM 754 CG1 VAL A 50 -4.471 9.889 4.357 1.00 0.00 C ATOM 755 CG2 VAL A 50 -4.782 9.773 6.840 1.00 0.00 C ATOM 0 H VAL A 50 -5.621 6.484 6.520 1.00 0.00 H new ATOM 0 HA VAL A 50 -6.865 8.867 5.310 1.00 0.00 H new ATOM 0 HB VAL A 50 -3.892 8.273 5.616 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -3.548 10.446 4.516 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -4.383 9.291 3.450 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -5.302 10.586 4.252 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -3.855 10.332 6.965 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -5.622 10.467 6.802 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -4.912 9.092 7.682 1.00 0.00 H new ATOM 765 N SER A 51 -6.798 7.779 3.084 1.00 0.00 N ATOM 766 CA SER A 51 -6.824 7.126 1.780 1.00 0.00 C ATOM 767 C SER A 51 -5.843 7.792 0.819 1.00 0.00 C ATOM 768 O SER A 51 -5.644 9.005 0.859 1.00 0.00 O ATOM 769 CB SER A 51 -8.237 7.167 1.194 1.00 0.00 C ATOM 770 OG SER A 51 -8.475 6.047 0.359 1.00 0.00 O ATOM 0 H SER A 51 -7.483 8.526 3.195 1.00 0.00 H new ATOM 0 HA SER A 51 -6.524 6.087 1.915 1.00 0.00 H new ATOM 0 HB2 SER A 51 -8.969 7.185 2.002 1.00 0.00 H new ATOM 0 HB3 SER A 51 -8.371 8.086 0.623 1.00 0.00 H new ATOM 0 HG SER A 51 -9.385 6.095 -0.002 1.00 0.00 H new ATOM 776 N GLY A 52 -5.232 6.987 -0.045 1.00 0.00 N ATOM 777 CA GLY A 52 -4.279 7.514 -1.004 1.00 0.00 C ATOM 778 C GLY A 52 -3.850 6.478 -2.023 1.00 0.00 C ATOM 779 O GLY A 52 -4.294 5.330 -1.977 1.00 0.00 O ATOM 0 H GLY A 52 -5.380 5.979 -0.098 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -4.721 8.366 -1.521 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -3.401 7.883 -0.474 1.00 0.00 H new ATOM 783 N ILE A 53 -2.985 6.883 -2.947 1.00 0.00 N ATOM 784 CA ILE A 53 -2.496 5.981 -3.983 1.00 0.00 C ATOM 785 C ILE A 53 -0.980 5.827 -3.907 1.00 0.00 C ATOM 786 O ILE A 53 -0.261 6.789 -3.637 1.00 0.00 O ATOM 787 CB ILE A 53 -2.881 6.477 -5.389 1.00 0.00 C ATOM 788 CG1 ILE A 53 -2.268 7.854 -5.653 1.00 0.00 C ATOM 789 CG2 ILE A 53 -4.394 6.527 -5.537 1.00 0.00 C ATOM 790 CD1 ILE A 53 -2.472 8.344 -7.070 1.00 0.00 C ATOM 0 H ILE A 53 -2.608 7.829 -2.999 1.00 0.00 H new ATOM 0 HA ILE A 53 -2.966 5.014 -3.807 1.00 0.00 H new ATOM 0 HB ILE A 53 -2.487 5.777 -6.126 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -2.703 8.575 -4.961 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -1.200 7.814 -5.441 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -4.650 6.879 -6.536 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -4.807 5.530 -5.387 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -4.810 7.208 -4.794 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -2.012 9.325 -7.185 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -2.012 7.643 -7.767 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -3.539 8.417 -7.280 1.00 0.00 H new ATOM 802 N PHE A 54 -0.502 4.612 -4.150 1.00 0.00 N ATOM 803 CA PHE A 54 0.929 4.332 -4.111 1.00 0.00 C ATOM 804 C PHE A 54 1.297 3.238 -5.109 1.00 0.00 C ATOM 805 O PHE A 54 0.473 2.404 -5.486 1.00 0.00 O ATOM 806 CB PHE A 54 1.350 3.913 -2.700 1.00 0.00 C ATOM 807 CG PHE A 54 0.442 2.888 -2.084 1.00 0.00 C ATOM 808 CD1 PHE A 54 -0.681 3.277 -1.371 1.00 0.00 C ATOM 809 CD2 PHE A 54 0.710 1.535 -2.217 1.00 0.00 C ATOM 810 CE1 PHE A 54 -1.518 2.335 -0.802 1.00 0.00 C ATOM 811 CE2 PHE A 54 -0.123 0.589 -1.650 1.00 0.00 C ATOM 812 CZ PHE A 54 -1.239 0.990 -0.942 1.00 0.00 C ATOM 0 H PHE A 54 -1.084 3.805 -4.376 1.00 0.00 H new ATOM 0 HA PHE A 54 1.460 5.244 -4.386 1.00 0.00 H new ATOM 0 HB2 PHE A 54 2.364 3.514 -2.735 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.376 4.795 -2.060 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -0.905 4.328 -1.259 1.00 0.00 H new ATOM 0 HD2 PHE A 54 1.581 1.216 -2.771 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -2.390 2.651 -0.248 1.00 0.00 H new ATOM 0 HE2 PHE A 54 0.098 -0.462 -1.760 1.00 0.00 H new ATOM 0 HZ PHE A 54 -1.892 0.253 -0.499 1.00 0.00 H new ATOM 822 N PRO A 55 2.564 3.240 -5.549 1.00 0.00 N ATOM 823 CA PRO A 55 3.070 2.256 -6.509 1.00 0.00 C ATOM 824 C PRO A 55 3.180 0.860 -5.905 1.00 0.00 C ATOM 825 O PRO A 55 2.823 0.645 -4.747 1.00 0.00 O ATOM 826 CB PRO A 55 4.458 2.793 -6.869 1.00 0.00 C ATOM 827 CG PRO A 55 4.866 3.608 -5.691 1.00 0.00 C ATOM 828 CD PRO A 55 3.599 4.205 -5.142 1.00 0.00 C ATOM 0 HA PRO A 55 2.405 2.144 -7.366 1.00 0.00 H new ATOM 0 HB2 PRO A 55 5.162 1.981 -7.051 1.00 0.00 H new ATOM 0 HB3 PRO A 55 4.426 3.397 -7.776 1.00 0.00 H new ATOM 0 HG2 PRO A 55 5.363 2.991 -4.943 1.00 0.00 H new ATOM 0 HG3 PRO A 55 5.571 4.387 -5.981 1.00 0.00 H new ATOM 0 HD2 PRO A 55 3.643 4.314 -4.058 1.00 0.00 H new ATOM 0 HD3 PRO A 55 3.410 5.196 -5.555 1.00 0.00 H new ATOM 836 N ALA A 56 3.676 -0.086 -6.696 1.00 0.00 N ATOM 837 CA ALA A 56 3.835 -1.460 -6.237 1.00 0.00 C ATOM 838 C ALA A 56 5.283 -1.747 -5.853 1.00 0.00 C ATOM 839 O ALA A 56 5.577 -2.759 -5.218 1.00 0.00 O ATOM 840 CB ALA A 56 3.370 -2.432 -7.312 1.00 0.00 C ATOM 0 H ALA A 56 3.975 0.074 -7.658 1.00 0.00 H new ATOM 0 HA ALA A 56 3.218 -1.594 -5.349 1.00 0.00 H new ATOM 0 HB1 ALA A 56 3.494 -3.455 -6.956 1.00 0.00 H new ATOM 0 HB2 ALA A 56 2.319 -2.251 -7.536 1.00 0.00 H new ATOM 0 HB3 ALA A 56 3.964 -2.287 -8.215 1.00 0.00 H new ATOM 846 N SER A 57 6.182 -0.849 -6.242 1.00 0.00 N ATOM 847 CA SER A 57 7.600 -1.008 -5.941 1.00 0.00 C ATOM 848 C SER A 57 7.913 -0.530 -4.526 1.00 0.00 C ATOM 849 O SER A 57 8.745 -1.114 -3.832 1.00 0.00 O ATOM 850 CB SER A 57 8.448 -0.233 -6.952 1.00 0.00 C ATOM 851 OG SER A 57 8.327 1.165 -6.754 1.00 0.00 O ATOM 0 H SER A 57 5.954 -0.004 -6.766 1.00 0.00 H new ATOM 0 HA SER A 57 7.843 -2.068 -6.010 1.00 0.00 H new ATOM 0 HB2 SER A 57 9.493 -0.528 -6.857 1.00 0.00 H new ATOM 0 HB3 SER A 57 8.136 -0.488 -7.965 1.00 0.00 H new ATOM 0 HG SER A 57 8.880 1.637 -7.411 1.00 0.00 H new ATOM 857 N SER A 58 7.240 0.536 -4.107 1.00 0.00 N ATOM 858 CA SER A 58 7.447 1.096 -2.776 1.00 0.00 C ATOM 859 C SER A 58 6.913 0.155 -1.701 1.00 0.00 C ATOM 860 O SER A 58 7.275 0.263 -0.530 1.00 0.00 O ATOM 861 CB SER A 58 6.763 2.460 -2.662 1.00 0.00 C ATOM 862 OG SER A 58 5.357 2.338 -2.790 1.00 0.00 O ATOM 0 H SER A 58 6.547 1.030 -4.669 1.00 0.00 H new ATOM 0 HA SER A 58 8.519 1.221 -2.624 1.00 0.00 H new ATOM 0 HB2 SER A 58 7.006 2.913 -1.701 1.00 0.00 H new ATOM 0 HB3 SER A 58 7.145 3.128 -3.434 1.00 0.00 H new ATOM 0 HG SER A 58 4.943 3.223 -2.712 1.00 0.00 H new ATOM 868 N VAL A 59 6.049 -0.769 -2.109 1.00 0.00 N ATOM 869 CA VAL A 59 5.464 -1.731 -1.182 1.00 0.00 C ATOM 870 C VAL A 59 5.548 -3.149 -1.736 1.00 0.00 C ATOM 871 O VAL A 59 6.039 -3.364 -2.844 1.00 0.00 O ATOM 872 CB VAL A 59 3.992 -1.396 -0.880 1.00 0.00 C ATOM 873 CG1 VAL A 59 3.880 -0.033 -0.213 1.00 0.00 C ATOM 874 CG2 VAL A 59 3.162 -1.444 -2.154 1.00 0.00 C ATOM 0 H VAL A 59 5.739 -0.872 -3.075 1.00 0.00 H new ATOM 0 HA VAL A 59 6.039 -1.670 -0.258 1.00 0.00 H new ATOM 0 HB VAL A 59 3.602 -2.145 -0.191 1.00 0.00 H new ATOM 0 HG11 VAL A 59 2.832 0.186 -0.007 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.440 -0.038 0.722 1.00 0.00 H new ATOM 0 HG13 VAL A 59 4.287 0.731 -0.875 1.00 0.00 H new ATOM 0 HG21 VAL A 59 2.124 -1.205 -1.921 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.550 -0.718 -2.869 1.00 0.00 H new ATOM 0 HG23 VAL A 59 3.216 -2.443 -2.586 1.00 0.00 H new ATOM 884 N GLU A 60 5.065 -4.112 -0.958 1.00 0.00 N ATOM 885 CA GLU A 60 5.086 -5.510 -1.372 1.00 0.00 C ATOM 886 C GLU A 60 3.764 -6.196 -1.038 1.00 0.00 C ATOM 887 O GLU A 60 3.235 -6.048 0.064 1.00 0.00 O ATOM 888 CB GLU A 60 6.242 -6.249 -0.694 1.00 0.00 C ATOM 889 CG GLU A 60 6.261 -6.092 0.818 1.00 0.00 C ATOM 890 CD GLU A 60 7.432 -6.806 1.463 1.00 0.00 C ATOM 891 OE1 GLU A 60 8.136 -7.553 0.752 1.00 0.00 O ATOM 892 OE2 GLU A 60 7.645 -6.619 2.680 1.00 0.00 O ATOM 0 H GLU A 60 4.655 -3.950 -0.038 1.00 0.00 H new ATOM 0 HA GLU A 60 5.229 -5.540 -2.452 1.00 0.00 H new ATOM 0 HB2 GLU A 60 6.179 -7.309 -0.940 1.00 0.00 H new ATOM 0 HB3 GLU A 60 7.185 -5.883 -1.101 1.00 0.00 H new ATOM 0 HG2 GLU A 60 6.303 -5.032 1.069 1.00 0.00 H new ATOM 0 HG3 GLU A 60 5.330 -6.481 1.232 1.00 0.00 H new ATOM 899 N VAL A 61 3.235 -6.947 -1.999 1.00 0.00 N ATOM 900 CA VAL A 61 1.976 -7.657 -1.809 1.00 0.00 C ATOM 901 C VAL A 61 2.197 -8.988 -1.101 1.00 0.00 C ATOM 902 O VAL A 61 1.312 -9.844 -1.075 1.00 0.00 O ATOM 903 CB VAL A 61 1.267 -7.913 -3.152 1.00 0.00 C ATOM 904 CG1 VAL A 61 -0.160 -8.384 -2.922 1.00 0.00 C ATOM 905 CG2 VAL A 61 1.292 -6.661 -4.015 1.00 0.00 C ATOM 0 H VAL A 61 3.659 -7.079 -2.917 1.00 0.00 H new ATOM 0 HA VAL A 61 1.344 -7.020 -1.190 1.00 0.00 H new ATOM 0 HB VAL A 61 1.803 -8.701 -3.681 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -0.644 -8.560 -3.883 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -0.149 -9.310 -2.346 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.711 -7.621 -2.372 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.787 -6.860 -4.960 1.00 0.00 H new ATOM 0 HG22 VAL A 61 0.782 -5.850 -3.495 1.00 0.00 H new ATOM 0 HG23 VAL A 61 2.325 -6.374 -4.210 1.00 0.00 H new ATOM 915 N ILE A 62 3.383 -9.157 -0.527 1.00 0.00 N ATOM 916 CA ILE A 62 3.720 -10.384 0.184 1.00 0.00 C ATOM 917 C ILE A 62 2.950 -10.489 1.496 1.00 0.00 C ATOM 918 O ILE A 62 2.699 -11.587 1.994 1.00 0.00 O ATOM 919 CB ILE A 62 5.229 -10.468 0.479 1.00 0.00 C ATOM 920 CG1 ILE A 62 5.671 -9.278 1.334 1.00 0.00 C ATOM 921 CG2 ILE A 62 6.021 -10.517 -0.820 1.00 0.00 C ATOM 922 CD1 ILE A 62 6.838 -9.589 2.245 1.00 0.00 C ATOM 0 H ILE A 62 4.127 -8.459 -0.540 1.00 0.00 H new ATOM 0 HA ILE A 62 3.439 -11.212 -0.466 1.00 0.00 H new ATOM 0 HB ILE A 62 5.425 -11.384 1.036 1.00 0.00 H new ATOM 0 HG12 ILE A 62 5.943 -8.451 0.678 1.00 0.00 H new ATOM 0 HG13 ILE A 62 4.828 -8.942 1.938 1.00 0.00 H new ATOM 0 HG21 ILE A 62 7.086 -10.576 -0.595 1.00 0.00 H new ATOM 0 HG22 ILE A 62 5.722 -11.393 -1.395 1.00 0.00 H new ATOM 0 HG23 ILE A 62 5.823 -9.617 -1.401 1.00 0.00 H new ATOM 0 HD11 ILE A 62 7.097 -8.700 2.821 1.00 0.00 H new ATOM 0 HD12 ILE A 62 6.564 -10.395 2.926 1.00 0.00 H new ATOM 0 HD13 ILE A 62 7.695 -9.896 1.646 1.00 0.00 H new