USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 454 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 10 MET CE :methyl 156:sc= -0.369 (180deg=-1.25) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 159:sc= 1.3 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 175:sc= -0.164 USER MOD Single : A 24 ASN : amide:sc= -2.66! C(o=-2.7!,f=-3.9!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 93:sc= 1.97 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= -0.555 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= -0.164 USER MOD Single : A 65 ASN :FLIP amide:sc= 0.0568 F(o=-0.84,f=0.057) USER MOD ----------------------------------------------------------------- ATOM 66 N ARG A 8 -5.493 -7.688 3.079 1.00 0.00 N ATOM 67 CA ARG A 8 -6.692 -6.869 2.946 1.00 0.00 C ATOM 68 C ARG A 8 -6.579 -5.933 1.746 1.00 0.00 C ATOM 69 O ARG A 8 -5.494 -5.451 1.421 1.00 0.00 O ATOM 70 CB ARG A 8 -6.924 -6.056 4.220 1.00 0.00 C ATOM 71 CG ARG A 8 -5.967 -4.885 4.379 1.00 0.00 C ATOM 72 CD ARG A 8 -6.559 -3.798 5.262 1.00 0.00 C ATOM 73 NE ARG A 8 -5.525 -3.016 5.935 1.00 0.00 N ATOM 74 CZ ARG A 8 -5.761 -2.227 6.977 1.00 0.00 C ATOM 75 NH1 ARG A 8 -6.990 -2.115 7.463 1.00 0.00 N ATOM 76 NH2 ARG A 8 -4.768 -1.547 7.535 1.00 0.00 N ATOM 0 HA ARG A 8 -7.541 -7.534 2.789 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.947 -5.680 4.220 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.826 -6.714 5.083 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.030 -5.236 4.811 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.731 -4.471 3.399 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.178 -3.136 4.656 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.213 -4.252 6.007 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.569 -3.079 5.585 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.757 -2.635 7.036 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.169 -1.508 8.263 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.822 -1.630 7.164 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.951 -0.941 8.335 1.00 0.00 H new ATOM 90 N ARG A 9 -7.708 -5.680 1.091 1.00 0.00 N ATOM 91 CA ARG A 9 -7.736 -4.803 -0.073 1.00 0.00 C ATOM 92 C ARG A 9 -7.888 -3.345 0.348 1.00 0.00 C ATOM 93 O ARG A 9 -8.897 -2.961 0.940 1.00 0.00 O ATOM 94 CB ARG A 9 -8.881 -5.198 -1.008 1.00 0.00 C ATOM 95 CG ARG A 9 -8.560 -6.389 -1.895 1.00 0.00 C ATOM 96 CD ARG A 9 -9.784 -6.854 -2.668 1.00 0.00 C ATOM 97 NE ARG A 9 -10.176 -5.897 -3.700 1.00 0.00 N ATOM 98 CZ ARG A 9 -10.951 -6.207 -4.733 1.00 0.00 C ATOM 99 NH1 ARG A 9 -11.416 -7.442 -4.871 1.00 0.00 N ATOM 100 NH2 ARG A 9 -11.264 -5.281 -5.631 1.00 0.00 N ATOM 0 H ARG A 9 -8.615 -6.070 1.347 1.00 0.00 H new ATOM 0 HA ARG A 9 -6.790 -4.913 -0.602 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -9.763 -5.428 -0.411 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -9.135 -4.345 -1.637 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -7.768 -6.121 -2.594 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -8.182 -7.208 -1.283 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -9.576 -7.820 -3.129 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -10.614 -7.003 -1.977 1.00 0.00 H new ATOM 0 HE ARG A 9 -9.836 -4.938 -3.623 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -11.178 -8.156 -4.183 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -12.011 -7.677 -5.665 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -10.909 -4.330 -5.528 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -11.859 -5.520 -6.424 1.00 0.00 H new ATOM 114 N MET A 10 -6.880 -2.536 0.039 1.00 0.00 N ATOM 115 CA MET A 10 -6.902 -1.120 0.385 1.00 0.00 C ATOM 116 C MET A 10 -7.034 -0.257 -0.866 1.00 0.00 C ATOM 117 O MET A 10 -6.495 -0.590 -1.922 1.00 0.00 O ATOM 118 CB MET A 10 -5.633 -0.739 1.150 1.00 0.00 C ATOM 119 CG MET A 10 -5.160 -1.814 2.115 1.00 0.00 C ATOM 120 SD MET A 10 -4.214 -1.141 3.494 1.00 0.00 S ATOM 121 CE MET A 10 -5.443 -0.094 4.270 1.00 0.00 C ATOM 0 H MET A 10 -6.037 -2.837 -0.451 1.00 0.00 H new ATOM 0 HA MET A 10 -7.768 -0.941 1.022 1.00 0.00 H new ATOM 0 HB2 MET A 10 -4.837 -0.528 0.436 1.00 0.00 H new ATOM 0 HB3 MET A 10 -5.815 0.181 1.705 1.00 0.00 H new ATOM 0 HG2 MET A 10 -6.024 -2.355 2.502 1.00 0.00 H new ATOM 0 HG3 MET A 10 -4.546 -2.536 1.576 1.00 0.00 H new ATOM 0 HE1 MET A 10 -5.188 0.050 5.320 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.467 0.873 3.767 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.423 -0.566 4.196 1.00 0.00 H new ATOM 131 N VAL A 11 -7.754 0.854 -0.741 1.00 0.00 N ATOM 132 CA VAL A 11 -7.956 1.765 -1.861 1.00 0.00 C ATOM 133 C VAL A 11 -7.074 3.001 -1.729 1.00 0.00 C ATOM 134 O VAL A 11 -7.177 3.750 -0.758 1.00 0.00 O ATOM 135 CB VAL A 11 -9.427 2.206 -1.967 1.00 0.00 C ATOM 136 CG1 VAL A 11 -9.840 2.992 -0.732 1.00 0.00 C ATOM 137 CG2 VAL A 11 -9.647 3.027 -3.229 1.00 0.00 C ATOM 0 H VAL A 11 -8.207 1.144 0.125 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.682 1.221 -2.765 1.00 0.00 H new ATOM 0 HB VAL A 11 -10.052 1.315 -2.026 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -10.883 3.295 -0.826 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -9.722 2.367 0.153 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -9.212 3.878 -0.638 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -10.692 3.330 -3.288 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -9.013 3.913 -3.202 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -9.394 2.426 -4.103 1.00 0.00 H new ATOM 147 N ALA A 12 -6.206 3.210 -2.714 1.00 0.00 N ATOM 148 CA ALA A 12 -5.307 4.358 -2.709 1.00 0.00 C ATOM 149 C ALA A 12 -6.087 5.666 -2.637 1.00 0.00 C ATOM 150 O ALA A 12 -6.815 6.018 -3.567 1.00 0.00 O ATOM 151 CB ALA A 12 -4.419 4.338 -3.945 1.00 0.00 C ATOM 0 H ALA A 12 -6.106 2.600 -3.525 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.678 4.292 -1.821 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.753 5.201 -3.928 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.827 3.423 -3.953 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.040 4.376 -4.840 1.00 0.00 H new ATOM 157 N LEU A 13 -5.932 6.382 -1.529 1.00 0.00 N ATOM 158 CA LEU A 13 -6.623 7.652 -1.336 1.00 0.00 C ATOM 159 C LEU A 13 -5.998 8.748 -2.193 1.00 0.00 C ATOM 160 O LEU A 13 -6.698 9.609 -2.726 1.00 0.00 O ATOM 161 CB LEU A 13 -6.584 8.057 0.139 1.00 0.00 C ATOM 162 CG LEU A 13 -7.392 7.181 1.097 1.00 0.00 C ATOM 163 CD1 LEU A 13 -7.048 7.512 2.541 1.00 0.00 C ATOM 164 CD2 LEU A 13 -8.883 7.354 0.849 1.00 0.00 C ATOM 0 H LEU A 13 -5.334 6.105 -0.751 1.00 0.00 H new ATOM 0 HA LEU A 13 -7.661 7.523 -1.644 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.545 8.057 0.468 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.945 9.082 0.223 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.132 6.139 0.913 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -7.633 6.879 3.209 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.986 7.336 2.712 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.279 8.559 2.739 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.442 6.723 1.540 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.159 8.397 1.005 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.117 7.066 -0.176 1.00 0.00 H new ATOM 176 N TYR A 14 -4.676 8.709 -2.322 1.00 0.00 N ATOM 177 CA TYR A 14 -3.956 9.699 -3.114 1.00 0.00 C ATOM 178 C TYR A 14 -2.742 9.074 -3.794 1.00 0.00 C ATOM 179 O TYR A 14 -1.926 8.415 -3.150 1.00 0.00 O ATOM 180 CB TYR A 14 -3.515 10.867 -2.230 1.00 0.00 C ATOM 181 CG TYR A 14 -4.618 11.412 -1.352 1.00 0.00 C ATOM 182 CD1 TYR A 14 -5.502 12.373 -1.830 1.00 0.00 C ATOM 183 CD2 TYR A 14 -4.777 10.969 -0.045 1.00 0.00 C ATOM 184 CE1 TYR A 14 -6.511 12.875 -1.031 1.00 0.00 C ATOM 185 CE2 TYR A 14 -5.784 11.464 0.760 1.00 0.00 C ATOM 186 CZ TYR A 14 -6.648 12.417 0.263 1.00 0.00 C ATOM 187 OH TYR A 14 -7.652 12.914 1.063 1.00 0.00 O ATOM 0 H TYR A 14 -4.082 8.003 -1.888 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.630 10.071 -3.885 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.687 10.542 -1.600 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.137 11.669 -2.864 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.398 12.733 -2.843 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.101 10.224 0.349 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -7.189 13.622 -1.417 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -5.894 11.107 1.773 1.00 0.00 H new ATOM 0 HH TYR A 14 -7.610 12.486 1.944 1.00 0.00 H new ATOM 197 N ASP A 15 -2.630 9.287 -5.101 1.00 0.00 N ATOM 198 CA ASP A 15 -1.515 8.747 -5.870 1.00 0.00 C ATOM 199 C ASP A 15 -0.201 8.915 -5.114 1.00 0.00 C ATOM 200 O ASP A 15 0.227 10.035 -4.833 1.00 0.00 O ATOM 201 CB ASP A 15 -1.426 9.437 -7.232 1.00 0.00 C ATOM 202 CG ASP A 15 -1.933 10.865 -7.192 1.00 0.00 C ATOM 203 OD1 ASP A 15 -1.206 11.739 -6.675 1.00 0.00 O ATOM 204 OD2 ASP A 15 -3.057 11.109 -7.678 1.00 0.00 O ATOM 0 H ASP A 15 -3.297 9.829 -5.649 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.692 7.682 -6.021 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.390 9.432 -7.572 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.004 8.870 -7.962 1.00 0.00 H new ATOM 209 N TYR A 16 0.435 7.795 -4.786 1.00 0.00 N ATOM 210 CA TYR A 16 1.698 7.818 -4.059 1.00 0.00 C ATOM 211 C TYR A 16 2.881 7.792 -5.022 1.00 0.00 C ATOM 212 O TYR A 16 2.765 7.320 -6.153 1.00 0.00 O ATOM 213 CB TYR A 16 1.781 6.630 -3.100 1.00 0.00 C ATOM 214 CG TYR A 16 3.070 6.576 -2.311 1.00 0.00 C ATOM 215 CD1 TYR A 16 3.348 7.522 -1.333 1.00 0.00 C ATOM 216 CD2 TYR A 16 4.009 5.580 -2.545 1.00 0.00 C ATOM 217 CE1 TYR A 16 4.525 7.478 -0.610 1.00 0.00 C ATOM 218 CE2 TYR A 16 5.188 5.527 -1.827 1.00 0.00 C ATOM 219 CZ TYR A 16 5.441 6.478 -0.861 1.00 0.00 C ATOM 220 OH TYR A 16 6.615 6.430 -0.144 1.00 0.00 O ATOM 0 H TYR A 16 0.096 6.860 -5.012 1.00 0.00 H new ATOM 0 HA TYR A 16 1.740 8.743 -3.484 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.942 6.675 -2.406 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.675 5.707 -3.669 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.632 8.306 -1.134 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.814 4.834 -3.301 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.726 8.222 0.147 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.907 4.745 -2.021 1.00 0.00 H new ATOM 0 HH TYR A 16 6.987 5.524 -0.186 1.00 0.00 H new ATOM 230 N ASP A 17 4.019 8.302 -4.565 1.00 0.00 N ATOM 231 CA ASP A 17 5.226 8.336 -5.383 1.00 0.00 C ATOM 232 C ASP A 17 6.475 8.235 -4.514 1.00 0.00 C ATOM 233 O ASP A 17 6.868 9.184 -3.836 1.00 0.00 O ATOM 234 CB ASP A 17 5.269 9.620 -6.212 1.00 0.00 C ATOM 235 CG ASP A 17 3.887 10.098 -6.612 1.00 0.00 C ATOM 236 OD1 ASP A 17 3.262 10.834 -5.819 1.00 0.00 O ATOM 237 OD2 ASP A 17 3.429 9.736 -7.716 1.00 0.00 O ATOM 0 H ASP A 17 4.131 8.698 -3.632 1.00 0.00 H new ATOM 0 HA ASP A 17 5.204 7.479 -6.056 1.00 0.00 H new ATOM 0 HB2 ASP A 17 5.769 10.402 -5.640 1.00 0.00 H new ATOM 0 HB3 ASP A 17 5.865 9.450 -7.109 1.00 0.00 H new ATOM 242 N PRO A 18 7.115 7.056 -4.532 1.00 0.00 N ATOM 243 CA PRO A 18 8.329 6.802 -3.751 1.00 0.00 C ATOM 244 C PRO A 18 9.532 7.574 -4.282 1.00 0.00 C ATOM 245 O PRO A 18 10.629 7.490 -3.729 1.00 0.00 O ATOM 246 CB PRO A 18 8.547 5.296 -3.913 1.00 0.00 C ATOM 247 CG PRO A 18 7.881 4.953 -5.201 1.00 0.00 C ATOM 248 CD PRO A 18 6.703 5.880 -5.318 1.00 0.00 C ATOM 0 HA PRO A 18 8.221 7.122 -2.715 1.00 0.00 H new ATOM 0 HB2 PRO A 18 9.609 5.050 -3.939 1.00 0.00 H new ATOM 0 HB3 PRO A 18 8.111 4.741 -3.082 1.00 0.00 H new ATOM 0 HG2 PRO A 18 8.564 5.083 -6.040 1.00 0.00 H new ATOM 0 HG3 PRO A 18 7.560 3.911 -5.209 1.00 0.00 H new ATOM 0 HD2 PRO A 18 6.499 6.142 -6.356 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.795 5.428 -4.919 1.00 0.00 H new ATOM 256 N ARG A 19 9.319 8.327 -5.356 1.00 0.00 N ATOM 257 CA ARG A 19 10.387 9.114 -5.962 1.00 0.00 C ATOM 258 C ARG A 19 10.291 10.577 -5.539 1.00 0.00 C ATOM 259 O ARG A 19 11.235 11.346 -5.714 1.00 0.00 O ATOM 260 CB ARG A 19 10.326 9.008 -7.487 1.00 0.00 C ATOM 261 CG ARG A 19 10.950 7.734 -8.034 1.00 0.00 C ATOM 262 CD ARG A 19 11.526 7.950 -9.425 1.00 0.00 C ATOM 263 NE ARG A 19 12.894 8.457 -9.378 1.00 0.00 N ATOM 264 CZ ARG A 19 13.549 8.905 -10.443 1.00 0.00 C ATOM 265 NH1 ARG A 19 12.962 8.910 -11.632 1.00 0.00 N ATOM 266 NH2 ARG A 19 14.793 9.351 -10.320 1.00 0.00 N ATOM 0 H ARG A 19 8.417 8.409 -5.825 1.00 0.00 H new ATOM 0 HA ARG A 19 11.340 8.715 -5.615 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.285 9.058 -7.805 1.00 0.00 H new ATOM 0 HB3 ARG A 19 10.834 9.868 -7.923 1.00 0.00 H new ATOM 0 HG2 ARG A 19 11.738 7.395 -7.361 1.00 0.00 H new ATOM 0 HG3 ARG A 19 10.199 6.945 -8.068 1.00 0.00 H new ATOM 0 HD2 ARG A 19 11.507 7.009 -9.975 1.00 0.00 H new ATOM 0 HD3 ARG A 19 10.898 8.653 -9.972 1.00 0.00 H new ATOM 0 HE ARG A 19 13.373 8.468 -8.478 1.00 0.00 H new ATOM 0 HH11 ARG A 19 12.006 8.569 -11.730 1.00 0.00 H new ATOM 0 HH12 ARG A 19 13.467 9.255 -12.449 1.00 0.00 H new ATOM 0 HH21 ARG A 19 15.247 9.350 -9.407 1.00 0.00 H new ATOM 0 HH22 ARG A 19 15.295 9.695 -11.139 1.00 0.00 H new ATOM 280 N GLU A 20 9.144 10.953 -4.983 1.00 0.00 N ATOM 281 CA GLU A 20 8.925 12.324 -4.536 1.00 0.00 C ATOM 282 C GLU A 20 8.695 12.375 -3.029 1.00 0.00 C ATOM 283 O GLU A 20 9.301 13.184 -2.325 1.00 0.00 O ATOM 284 CB GLU A 20 7.728 12.936 -5.267 1.00 0.00 C ATOM 285 CG GLU A 20 8.059 13.441 -6.661 1.00 0.00 C ATOM 286 CD GLU A 20 6.922 14.230 -7.281 1.00 0.00 C ATOM 287 OE1 GLU A 20 5.875 13.622 -7.587 1.00 0.00 O ATOM 288 OE2 GLU A 20 7.079 15.456 -7.459 1.00 0.00 O ATOM 0 H GLU A 20 8.352 10.328 -4.831 1.00 0.00 H new ATOM 0 HA GLU A 20 9.819 12.903 -4.769 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.937 12.190 -5.339 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.335 13.762 -4.674 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.949 14.069 -6.614 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.300 12.594 -7.303 1.00 0.00 H new ATOM 295 N SER A 21 7.817 11.506 -2.540 1.00 0.00 N ATOM 296 CA SER A 21 7.503 11.455 -1.117 1.00 0.00 C ATOM 297 C SER A 21 8.631 10.786 -0.336 1.00 0.00 C ATOM 298 O SER A 21 9.081 11.299 0.688 1.00 0.00 O ATOM 299 CB SER A 21 6.192 10.700 -0.888 1.00 0.00 C ATOM 300 OG SER A 21 5.094 11.408 -1.438 1.00 0.00 O ATOM 0 H SER A 21 7.310 10.827 -3.108 1.00 0.00 H new ATOM 0 HA SER A 21 7.392 12.478 -0.758 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.254 9.710 -1.341 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.035 10.552 0.181 1.00 0.00 H new ATOM 0 HG SER A 21 4.268 10.905 -1.280 1.00 0.00 H new ATOM 306 N SER A 22 9.082 9.636 -0.828 1.00 0.00 N ATOM 307 CA SER A 22 10.154 8.894 -0.175 1.00 0.00 C ATOM 308 C SER A 22 11.507 9.543 -0.446 1.00 0.00 C ATOM 309 O SER A 22 11.768 10.067 -1.530 1.00 0.00 O ATOM 310 CB SER A 22 10.166 7.443 -0.660 1.00 0.00 C ATOM 311 OG SER A 22 10.674 6.576 0.340 1.00 0.00 O ATOM 0 H SER A 22 8.722 9.198 -1.676 1.00 0.00 H new ATOM 0 HA SER A 22 9.972 8.910 0.900 1.00 0.00 H new ATOM 0 HB2 SER A 22 9.155 7.138 -0.931 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.775 7.362 -1.560 1.00 0.00 H new ATOM 0 HG SER A 22 10.594 5.647 0.039 1.00 0.00 H new ATOM 317 N PRO A 23 12.391 9.510 0.562 1.00 0.00 N ATOM 318 CA PRO A 23 13.733 10.090 0.458 1.00 0.00 C ATOM 319 C PRO A 23 14.634 9.302 -0.487 1.00 0.00 C ATOM 320 O PRO A 23 15.845 9.516 -0.528 1.00 0.00 O ATOM 321 CB PRO A 23 14.265 10.013 1.892 1.00 0.00 C ATOM 322 CG PRO A 23 13.512 8.890 2.515 1.00 0.00 C ATOM 323 CD PRO A 23 12.148 8.903 1.882 1.00 0.00 C ATOM 0 HA PRO A 23 13.709 11.101 0.051 1.00 0.00 H new ATOM 0 HB2 PRO A 23 15.339 9.826 1.906 1.00 0.00 H new ATOM 0 HB3 PRO A 23 14.097 10.948 2.427 1.00 0.00 H new ATOM 0 HG2 PRO A 23 14.014 7.939 2.339 1.00 0.00 H new ATOM 0 HG3 PRO A 23 13.442 9.019 3.595 1.00 0.00 H new ATOM 0 HD2 PRO A 23 11.737 7.898 1.793 1.00 0.00 H new ATOM 0 HD3 PRO A 23 11.438 9.487 2.468 1.00 0.00 H new ATOM 331 N ASN A 24 14.034 8.390 -1.245 1.00 0.00 N ATOM 332 CA ASN A 24 14.783 7.570 -2.190 1.00 0.00 C ATOM 333 C ASN A 24 15.574 6.487 -1.463 1.00 0.00 C ATOM 334 O ASN A 24 16.776 6.332 -1.676 1.00 0.00 O ATOM 335 CB ASN A 24 15.731 8.442 -3.016 1.00 0.00 C ATOM 336 CG ASN A 24 15.202 9.850 -3.207 1.00 0.00 C ATOM 337 OD1 ASN A 24 13.992 10.065 -3.284 1.00 0.00 O ATOM 338 ND2 ASN A 24 16.108 10.817 -3.284 1.00 0.00 N ATOM 0 H ASN A 24 13.032 8.200 -1.223 1.00 0.00 H new ATOM 0 HA ASN A 24 14.070 7.088 -2.858 1.00 0.00 H new ATOM 0 HB2 ASN A 24 16.702 8.485 -2.523 1.00 0.00 H new ATOM 0 HB3 ASN A 24 15.888 7.980 -3.991 1.00 0.00 H new ATOM 0 HD21 ASN A 24 15.812 11.785 -3.412 1.00 0.00 H new ATOM 0 HD22 ASN A 24 17.101 10.593 -3.215 1.00 0.00 H new ATOM 345 N VAL A 25 14.890 5.738 -0.603 1.00 0.00 N ATOM 346 CA VAL A 25 15.528 4.669 0.155 1.00 0.00 C ATOM 347 C VAL A 25 15.079 3.299 -0.343 1.00 0.00 C ATOM 348 O VAL A 25 14.099 2.739 0.148 1.00 0.00 O ATOM 349 CB VAL A 25 15.215 4.783 1.659 1.00 0.00 C ATOM 350 CG1 VAL A 25 16.020 5.911 2.287 1.00 0.00 C ATOM 351 CG2 VAL A 25 13.725 4.994 1.879 1.00 0.00 C ATOM 0 H VAL A 25 13.894 5.852 -0.414 1.00 0.00 H new ATOM 0 HA VAL A 25 16.603 4.773 0.006 1.00 0.00 H new ATOM 0 HB VAL A 25 15.501 3.850 2.144 1.00 0.00 H new ATOM 0 HG11 VAL A 25 15.786 5.977 3.350 1.00 0.00 H new ATOM 0 HG12 VAL A 25 17.084 5.712 2.161 1.00 0.00 H new ATOM 0 HG13 VAL A 25 15.767 6.853 1.801 1.00 0.00 H new ATOM 0 HG21 VAL A 25 13.522 5.072 2.947 1.00 0.00 H new ATOM 0 HG22 VAL A 25 13.410 5.911 1.382 1.00 0.00 H new ATOM 0 HG23 VAL A 25 13.173 4.150 1.466 1.00 0.00 H new ATOM 361 N ASP A 26 15.802 2.766 -1.321 1.00 0.00 N ATOM 362 CA ASP A 26 15.480 1.460 -1.886 1.00 0.00 C ATOM 363 C ASP A 26 14.095 1.472 -2.525 1.00 0.00 C ATOM 364 O ASP A 26 13.437 0.436 -2.623 1.00 0.00 O ATOM 365 CB ASP A 26 15.547 0.382 -0.803 1.00 0.00 C ATOM 366 CG ASP A 26 16.969 0.086 -0.367 1.00 0.00 C ATOM 367 OD1 ASP A 26 17.589 0.964 0.269 1.00 0.00 O ATOM 368 OD2 ASP A 26 17.461 -1.023 -0.662 1.00 0.00 O ATOM 0 H ASP A 26 16.615 3.218 -1.740 1.00 0.00 H new ATOM 0 HA ASP A 26 16.215 1.234 -2.659 1.00 0.00 H new ATOM 0 HB2 ASP A 26 14.965 0.702 0.061 1.00 0.00 H new ATOM 0 HB3 ASP A 26 15.087 -0.533 -1.176 1.00 0.00 H new ATOM 373 N VAL A 27 13.658 2.650 -2.957 1.00 0.00 N ATOM 374 CA VAL A 27 12.351 2.797 -3.587 1.00 0.00 C ATOM 375 C VAL A 27 12.104 1.687 -4.603 1.00 0.00 C ATOM 376 O VAL A 27 10.958 1.356 -4.907 1.00 0.00 O ATOM 377 CB VAL A 27 12.217 4.161 -4.290 1.00 0.00 C ATOM 378 CG1 VAL A 27 12.228 5.290 -3.271 1.00 0.00 C ATOM 379 CG2 VAL A 27 13.327 4.344 -5.314 1.00 0.00 C ATOM 0 H VAL A 27 14.190 3.517 -2.882 1.00 0.00 H new ATOM 0 HA VAL A 27 11.607 2.732 -2.793 1.00 0.00 H new ATOM 0 HB VAL A 27 11.262 4.188 -4.815 1.00 0.00 H new ATOM 0 HG11 VAL A 27 12.132 6.246 -3.786 1.00 0.00 H new ATOM 0 HG12 VAL A 27 11.394 5.165 -2.580 1.00 0.00 H new ATOM 0 HG13 VAL A 27 13.165 5.269 -2.715 1.00 0.00 H new ATOM 0 HG21 VAL A 27 13.217 5.313 -5.801 1.00 0.00 H new ATOM 0 HG22 VAL A 27 14.294 4.297 -4.814 1.00 0.00 H new ATOM 0 HG23 VAL A 27 13.266 3.553 -6.062 1.00 0.00 H new ATOM 389 N GLU A 28 13.186 1.117 -5.125 1.00 0.00 N ATOM 390 CA GLU A 28 13.085 0.045 -6.107 1.00 0.00 C ATOM 391 C GLU A 28 12.084 -1.015 -5.655 1.00 0.00 C ATOM 392 O GLU A 28 11.479 -1.703 -6.477 1.00 0.00 O ATOM 393 CB GLU A 28 14.454 -0.597 -6.337 1.00 0.00 C ATOM 394 CG GLU A 28 15.425 0.294 -7.093 1.00 0.00 C ATOM 395 CD GLU A 28 15.177 0.289 -8.589 1.00 0.00 C ATOM 396 OE1 GLU A 28 14.052 -0.061 -9.002 1.00 0.00 O ATOM 397 OE2 GLU A 28 16.108 0.634 -9.347 1.00 0.00 O ATOM 0 H GLU A 28 14.142 1.380 -4.884 1.00 0.00 H new ATOM 0 HA GLU A 28 12.732 0.478 -7.043 1.00 0.00 H new ATOM 0 HB2 GLU A 28 14.890 -0.859 -5.373 1.00 0.00 H new ATOM 0 HB3 GLU A 28 14.321 -1.527 -6.890 1.00 0.00 H new ATOM 0 HG2 GLU A 28 15.343 1.314 -6.718 1.00 0.00 H new ATOM 0 HG3 GLU A 28 16.445 -0.037 -6.896 1.00 0.00 H new ATOM 404 N ALA A 29 11.916 -1.140 -4.343 1.00 0.00 N ATOM 405 CA ALA A 29 10.988 -2.114 -3.781 1.00 0.00 C ATOM 406 C ALA A 29 9.610 -1.498 -3.564 1.00 0.00 C ATOM 407 O ALA A 29 8.592 -2.183 -3.660 1.00 0.00 O ATOM 408 CB ALA A 29 11.532 -2.668 -2.473 1.00 0.00 C ATOM 0 H ALA A 29 12.410 -0.579 -3.649 1.00 0.00 H new ATOM 0 HA ALA A 29 10.883 -2.932 -4.494 1.00 0.00 H new ATOM 0 HB1 ALA A 29 10.829 -3.394 -2.065 1.00 0.00 H new ATOM 0 HB2 ALA A 29 12.491 -3.154 -2.654 1.00 0.00 H new ATOM 0 HB3 ALA A 29 11.667 -1.854 -1.761 1.00 0.00 H new ATOM 414 N GLU A 30 9.586 -0.201 -3.271 1.00 0.00 N ATOM 415 CA GLU A 30 8.332 0.506 -3.039 1.00 0.00 C ATOM 416 C GLU A 30 7.398 0.364 -4.237 1.00 0.00 C ATOM 417 O GLU A 30 7.846 0.187 -5.371 1.00 0.00 O ATOM 418 CB GLU A 30 8.599 1.986 -2.759 1.00 0.00 C ATOM 419 CG GLU A 30 9.010 2.269 -1.324 1.00 0.00 C ATOM 420 CD GLU A 30 9.006 3.750 -0.998 1.00 0.00 C ATOM 421 OE1 GLU A 30 10.017 4.423 -1.289 1.00 0.00 O ATOM 422 OE2 GLU A 30 7.994 4.236 -0.452 1.00 0.00 O ATOM 0 H GLU A 30 10.420 0.381 -3.189 1.00 0.00 H new ATOM 0 HA GLU A 30 7.849 0.061 -2.169 1.00 0.00 H new ATOM 0 HB2 GLU A 30 9.383 2.338 -3.429 1.00 0.00 H new ATOM 0 HB3 GLU A 30 7.701 2.559 -2.991 1.00 0.00 H new ATOM 0 HG2 GLU A 30 8.332 1.750 -0.647 1.00 0.00 H new ATOM 0 HG3 GLU A 30 10.007 1.865 -1.149 1.00 0.00 H new ATOM 429 N LEU A 31 6.097 0.442 -3.979 1.00 0.00 N ATOM 430 CA LEU A 31 5.098 0.322 -5.035 1.00 0.00 C ATOM 431 C LEU A 31 4.526 1.688 -5.401 1.00 0.00 C ATOM 432 O LEU A 31 4.060 2.431 -4.537 1.00 0.00 O ATOM 433 CB LEU A 31 3.971 -0.613 -4.594 1.00 0.00 C ATOM 434 CG LEU A 31 4.296 -2.108 -4.607 1.00 0.00 C ATOM 435 CD1 LEU A 31 3.233 -2.891 -3.852 1.00 0.00 C ATOM 436 CD2 LEU A 31 4.421 -2.615 -6.036 1.00 0.00 C ATOM 0 H LEU A 31 5.709 0.588 -3.047 1.00 0.00 H new ATOM 0 HA LEU A 31 5.585 -0.096 -5.916 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.670 -0.336 -3.584 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.110 -0.443 -5.241 1.00 0.00 H new ATOM 0 HG LEU A 31 5.253 -2.257 -4.106 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.480 -3.952 -3.872 1.00 0.00 H new ATOM 0 HD12 LEU A 31 3.193 -2.547 -2.819 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.263 -2.736 -4.324 1.00 0.00 H new ATOM 0 HD21 LEU A 31 4.652 -3.680 -6.025 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.481 -2.453 -6.563 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.220 -2.075 -6.545 1.00 0.00 H new ATOM 448 N THR A 32 4.564 2.014 -6.690 1.00 0.00 N ATOM 449 CA THR A 32 4.049 3.289 -7.171 1.00 0.00 C ATOM 450 C THR A 32 2.633 3.140 -7.716 1.00 0.00 C ATOM 451 O THR A 32 2.439 2.785 -8.879 1.00 0.00 O ATOM 452 CB THR A 32 4.951 3.880 -8.271 1.00 0.00 C ATOM 453 OG1 THR A 32 6.328 3.741 -7.903 1.00 0.00 O ATOM 454 CG2 THR A 32 4.628 5.348 -8.505 1.00 0.00 C ATOM 0 H THR A 32 4.946 1.412 -7.419 1.00 0.00 H new ATOM 0 HA THR A 32 4.037 3.967 -6.318 1.00 0.00 H new ATOM 0 HB THR A 32 4.766 3.332 -9.195 1.00 0.00 H new ATOM 0 HG1 THR A 32 6.895 4.118 -8.608 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.278 5.743 -9.286 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.587 5.447 -8.814 1.00 0.00 H new ATOM 0 HG23 THR A 32 4.787 5.907 -7.583 1.00 0.00 H new ATOM 462 N PHE A 33 1.646 3.414 -6.870 1.00 0.00 N ATOM 463 CA PHE A 33 0.247 3.310 -7.267 1.00 0.00 C ATOM 464 C PHE A 33 -0.351 4.691 -7.518 1.00 0.00 C ATOM 465 O PHE A 33 0.333 5.707 -7.395 1.00 0.00 O ATOM 466 CB PHE A 33 -0.559 2.581 -6.189 1.00 0.00 C ATOM 467 CG PHE A 33 -0.218 3.013 -4.792 1.00 0.00 C ATOM 468 CD1 PHE A 33 0.910 2.521 -4.155 1.00 0.00 C ATOM 469 CD2 PHE A 33 -1.027 3.912 -4.114 1.00 0.00 C ATOM 470 CE1 PHE A 33 1.226 2.917 -2.869 1.00 0.00 C ATOM 471 CE2 PHE A 33 -0.715 4.312 -2.828 1.00 0.00 C ATOM 472 CZ PHE A 33 0.412 3.813 -2.205 1.00 0.00 C ATOM 0 H PHE A 33 1.789 3.710 -5.904 1.00 0.00 H new ATOM 0 HA PHE A 33 0.200 2.739 -8.194 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.621 2.750 -6.364 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.388 1.509 -6.281 1.00 0.00 H new ATOM 0 HD1 PHE A 33 1.550 1.820 -4.670 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.911 4.304 -4.596 1.00 0.00 H new ATOM 0 HE1 PHE A 33 2.108 2.526 -2.384 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -1.352 5.014 -2.311 1.00 0.00 H new ATOM 0 HZ PHE A 33 0.656 4.123 -1.200 1.00 0.00 H new ATOM 482 N CYS A 34 -1.631 4.719 -7.872 1.00 0.00 N ATOM 483 CA CYS A 34 -2.322 5.975 -8.143 1.00 0.00 C ATOM 484 C CYS A 34 -3.634 6.051 -7.368 1.00 0.00 C ATOM 485 O CYS A 34 -4.139 5.040 -6.878 1.00 0.00 O ATOM 486 CB CYS A 34 -2.592 6.120 -9.641 1.00 0.00 C ATOM 487 SG CYS A 34 -1.182 6.739 -10.588 1.00 0.00 S ATOM 0 H CYS A 34 -2.211 3.887 -7.978 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.679 6.793 -7.817 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.888 5.150 -10.042 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.436 6.795 -9.784 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.507 6.825 -11.844 1.00 0.00 H new ATOM 493 N THR A 35 -4.181 7.258 -7.259 1.00 0.00 N ATOM 494 CA THR A 35 -5.432 7.468 -6.542 1.00 0.00 C ATOM 495 C THR A 35 -6.507 6.494 -7.013 1.00 0.00 C ATOM 496 O THR A 35 -7.010 6.604 -8.130 1.00 0.00 O ATOM 497 CB THR A 35 -5.948 8.908 -6.720 1.00 0.00 C ATOM 498 OG1 THR A 35 -4.923 9.843 -6.363 1.00 0.00 O ATOM 499 CG2 THR A 35 -7.182 9.151 -5.865 1.00 0.00 C ATOM 0 H THR A 35 -3.777 8.105 -7.659 1.00 0.00 H new ATOM 0 HA THR A 35 -5.223 7.293 -5.487 1.00 0.00 H new ATOM 0 HB THR A 35 -6.218 9.046 -7.767 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.412 10.090 -7.162 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.528 10.175 -6.008 1.00 0.00 H new ATOM 0 HG22 THR A 35 -7.970 8.458 -6.158 1.00 0.00 H new ATOM 0 HG23 THR A 35 -6.934 8.995 -4.815 1.00 0.00 H new ATOM 507 N GLY A 36 -6.854 5.541 -6.153 1.00 0.00 N ATOM 508 CA GLY A 36 -7.867 4.562 -6.501 1.00 0.00 C ATOM 509 C GLY A 36 -7.299 3.163 -6.639 1.00 0.00 C ATOM 510 O GLY A 36 -7.937 2.186 -6.248 1.00 0.00 O ATOM 0 H GLY A 36 -6.452 5.430 -5.222 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -8.645 4.561 -5.737 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -8.341 4.852 -7.438 1.00 0.00 H new ATOM 514 N ASP A 37 -6.097 3.067 -7.197 1.00 0.00 N ATOM 515 CA ASP A 37 -5.443 1.778 -7.386 1.00 0.00 C ATOM 516 C ASP A 37 -5.545 0.926 -6.125 1.00 0.00 C ATOM 517 O ASP A 37 -5.060 1.314 -5.062 1.00 0.00 O ATOM 518 CB ASP A 37 -3.975 1.977 -7.765 1.00 0.00 C ATOM 519 CG ASP A 37 -3.811 2.631 -9.123 1.00 0.00 C ATOM 520 OD1 ASP A 37 -4.519 3.624 -9.394 1.00 0.00 O ATOM 521 OD2 ASP A 37 -2.973 2.151 -9.915 1.00 0.00 O ATOM 0 H ASP A 37 -5.556 3.867 -7.526 1.00 0.00 H new ATOM 0 HA ASP A 37 -5.952 1.256 -8.197 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -3.487 2.591 -7.008 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.469 1.012 -7.766 1.00 0.00 H new ATOM 526 N ILE A 38 -6.179 -0.235 -6.250 1.00 0.00 N ATOM 527 CA ILE A 38 -6.344 -1.140 -5.120 1.00 0.00 C ATOM 528 C ILE A 38 -5.076 -1.952 -4.877 1.00 0.00 C ATOM 529 O ILE A 38 -4.402 -2.366 -5.820 1.00 0.00 O ATOM 530 CB ILE A 38 -7.524 -2.106 -5.340 1.00 0.00 C ATOM 531 CG1 ILE A 38 -8.823 -1.321 -5.537 1.00 0.00 C ATOM 532 CG2 ILE A 38 -7.650 -3.064 -4.165 1.00 0.00 C ATOM 533 CD1 ILE A 38 -9.197 -0.465 -4.348 1.00 0.00 C ATOM 0 H ILE A 38 -6.587 -0.571 -7.123 1.00 0.00 H new ATOM 0 HA ILE A 38 -6.550 -0.521 -4.247 1.00 0.00 H new ATOM 0 HB ILE A 38 -7.334 -2.690 -6.241 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -8.724 -0.684 -6.416 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -9.634 -2.021 -5.740 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -8.488 -3.740 -4.335 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -6.731 -3.642 -4.067 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -7.821 -2.497 -3.250 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -10.127 0.063 -4.558 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -9.329 -1.098 -3.471 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -8.405 0.259 -4.157 1.00 0.00 H new ATOM 545 N ILE A 39 -4.759 -2.177 -3.606 1.00 0.00 N ATOM 546 CA ILE A 39 -3.574 -2.942 -3.239 1.00 0.00 C ATOM 547 C ILE A 39 -3.875 -3.907 -2.097 1.00 0.00 C ATOM 548 O ILE A 39 -4.530 -3.546 -1.119 1.00 0.00 O ATOM 549 CB ILE A 39 -2.415 -2.018 -2.822 1.00 0.00 C ATOM 550 CG1 ILE A 39 -2.049 -1.073 -3.969 1.00 0.00 C ATOM 551 CG2 ILE A 39 -1.207 -2.841 -2.401 1.00 0.00 C ATOM 552 CD1 ILE A 39 -1.398 0.212 -3.509 1.00 0.00 C ATOM 0 H ILE A 39 -5.306 -1.840 -2.814 1.00 0.00 H new ATOM 0 HA ILE A 39 -3.278 -3.508 -4.122 1.00 0.00 H new ATOM 0 HB ILE A 39 -2.736 -1.418 -1.970 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -1.374 -1.588 -4.652 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -2.950 -0.833 -4.533 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.396 -2.174 -2.109 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.476 -3.476 -1.557 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.882 -3.463 -3.235 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -1.166 0.833 -4.375 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -2.079 0.749 -2.849 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.478 -0.018 -2.971 1.00 0.00 H new ATOM 564 N THR A 40 -3.391 -5.139 -2.228 1.00 0.00 N ATOM 565 CA THR A 40 -3.607 -6.157 -1.208 1.00 0.00 C ATOM 566 C THR A 40 -2.428 -6.228 -0.244 1.00 0.00 C ATOM 567 O THR A 40 -1.402 -6.838 -0.546 1.00 0.00 O ATOM 568 CB THR A 40 -3.825 -7.545 -1.838 1.00 0.00 C ATOM 569 OG1 THR A 40 -4.849 -7.475 -2.837 1.00 0.00 O ATOM 570 CG2 THR A 40 -4.213 -8.566 -0.778 1.00 0.00 C ATOM 0 H THR A 40 -2.847 -5.455 -3.031 1.00 0.00 H new ATOM 0 HA THR A 40 -4.504 -5.870 -0.660 1.00 0.00 H new ATOM 0 HB THR A 40 -2.889 -7.861 -2.299 1.00 0.00 H new ATOM 0 HG1 THR A 40 -4.980 -8.361 -3.234 1.00 0.00 H new ATOM 0 HG21 THR A 40 -4.362 -9.539 -1.247 1.00 0.00 H new ATOM 0 HG22 THR A 40 -3.419 -8.639 -0.035 1.00 0.00 H new ATOM 0 HG23 THR A 40 -5.137 -8.253 -0.292 1.00 0.00 H new ATOM 578 N VAL A 41 -2.582 -5.602 0.918 1.00 0.00 N ATOM 579 CA VAL A 41 -1.530 -5.596 1.928 1.00 0.00 C ATOM 580 C VAL A 41 -1.554 -6.877 2.754 1.00 0.00 C ATOM 581 O VAL A 41 -2.604 -7.497 2.927 1.00 0.00 O ATOM 582 CB VAL A 41 -1.665 -4.387 2.872 1.00 0.00 C ATOM 583 CG1 VAL A 41 -1.568 -3.086 2.091 1.00 0.00 C ATOM 584 CG2 VAL A 41 -2.974 -4.458 3.645 1.00 0.00 C ATOM 0 H VAL A 41 -3.425 -5.092 1.184 1.00 0.00 H new ATOM 0 HA VAL A 41 -0.581 -5.528 1.396 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.844 -4.415 3.589 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.666 -2.243 2.775 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.603 -3.035 1.588 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.366 -3.046 1.350 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -3.053 -3.596 4.307 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.810 -4.456 2.946 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.998 -5.373 4.237 1.00 0.00 H new ATOM 594 N PHE A 42 -0.391 -7.269 3.263 1.00 0.00 N ATOM 595 CA PHE A 42 -0.278 -8.477 4.072 1.00 0.00 C ATOM 596 C PHE A 42 0.523 -8.209 5.342 1.00 0.00 C ATOM 597 O PHE A 42 1.693 -7.831 5.284 1.00 0.00 O ATOM 598 CB PHE A 42 0.384 -9.596 3.265 1.00 0.00 C ATOM 599 CG PHE A 42 -0.221 -9.792 1.904 1.00 0.00 C ATOM 600 CD1 PHE A 42 -1.400 -10.504 1.751 1.00 0.00 C ATOM 601 CD2 PHE A 42 0.389 -9.264 0.778 1.00 0.00 C ATOM 602 CE1 PHE A 42 -1.958 -10.686 0.500 1.00 0.00 C ATOM 603 CE2 PHE A 42 -0.164 -9.442 -0.476 1.00 0.00 C ATOM 604 CZ PHE A 42 -1.340 -10.154 -0.615 1.00 0.00 C ATOM 0 H PHE A 42 0.487 -6.767 3.130 1.00 0.00 H new ATOM 0 HA PHE A 42 -1.283 -8.788 4.357 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.445 -9.374 3.154 1.00 0.00 H new ATOM 0 HB3 PHE A 42 0.311 -10.529 3.824 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -1.888 -10.921 2.619 1.00 0.00 H new ATOM 0 HD2 PHE A 42 1.308 -8.706 0.881 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.877 -11.244 0.394 1.00 0.00 H new ATOM 0 HE2 PHE A 42 0.322 -9.025 -1.346 1.00 0.00 H new ATOM 0 HZ PHE A 42 -1.775 -10.294 -1.593 1.00 0.00 H new ATOM 614 N GLY A 43 -0.116 -8.406 6.491 1.00 0.00 N ATOM 615 CA GLY A 43 0.551 -8.180 7.760 1.00 0.00 C ATOM 616 C GLY A 43 0.283 -6.797 8.318 1.00 0.00 C ATOM 617 O GLY A 43 -0.374 -5.979 7.675 1.00 0.00 O ATOM 0 H GLY A 43 -1.084 -8.718 6.566 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.220 -8.929 8.479 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.625 -8.315 7.631 1.00 0.00 H new ATOM 621 N GLU A 44 0.791 -6.535 9.518 1.00 0.00 N ATOM 622 CA GLU A 44 0.599 -5.242 10.163 1.00 0.00 C ATOM 623 C GLU A 44 1.682 -4.255 9.735 1.00 0.00 C ATOM 624 O GLU A 44 2.650 -4.629 9.072 1.00 0.00 O ATOM 625 CB GLU A 44 0.609 -5.399 11.685 1.00 0.00 C ATOM 626 CG GLU A 44 1.961 -5.809 12.246 1.00 0.00 C ATOM 627 CD GLU A 44 1.970 -5.870 13.761 1.00 0.00 C ATOM 628 OE1 GLU A 44 0.993 -6.391 14.339 1.00 0.00 O ATOM 629 OE2 GLU A 44 2.953 -5.396 14.368 1.00 0.00 O ATOM 0 H GLU A 44 1.339 -7.201 10.063 1.00 0.00 H new ATOM 0 HA GLU A 44 -0.370 -4.850 9.852 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.307 -4.456 12.141 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -0.134 -6.144 11.970 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.236 -6.785 11.845 1.00 0.00 H new ATOM 0 HG3 GLU A 44 2.719 -5.102 11.910 1.00 0.00 H new ATOM 636 N ILE A 45 1.511 -2.994 10.119 1.00 0.00 N ATOM 637 CA ILE A 45 2.472 -1.954 9.777 1.00 0.00 C ATOM 638 C ILE A 45 3.840 -2.249 10.384 1.00 0.00 C ATOM 639 O ILE A 45 3.974 -2.386 11.600 1.00 0.00 O ATOM 640 CB ILE A 45 1.998 -0.569 10.254 1.00 0.00 C ATOM 641 CG1 ILE A 45 0.668 -0.205 9.592 1.00 0.00 C ATOM 642 CG2 ILE A 45 3.052 0.485 9.952 1.00 0.00 C ATOM 643 CD1 ILE A 45 0.110 1.125 10.048 1.00 0.00 C ATOM 0 H ILE A 45 0.715 -2.669 10.668 1.00 0.00 H new ATOM 0 HA ILE A 45 2.554 -1.945 8.690 1.00 0.00 H new ATOM 0 HB ILE A 45 1.847 -0.605 11.333 1.00 0.00 H new ATOM 0 HG12 ILE A 45 0.804 -0.181 8.511 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -0.060 -0.988 9.804 1.00 0.00 H new ATOM 0 HG21 ILE A 45 2.702 1.458 10.295 1.00 0.00 H new ATOM 0 HG22 ILE A 45 3.979 0.231 10.466 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.232 0.522 8.878 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -0.834 1.318 9.538 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -0.058 1.099 11.125 1.00 0.00 H new ATOM 0 HD13 ILE A 45 0.819 1.918 9.811 1.00 0.00 H new ATOM 655 N ASP A 46 4.853 -2.342 9.530 1.00 0.00 N ATOM 656 CA ASP A 46 6.212 -2.616 9.982 1.00 0.00 C ATOM 657 C ASP A 46 6.677 -1.559 10.978 1.00 0.00 C ATOM 658 O ASP A 46 5.940 -0.627 11.297 1.00 0.00 O ATOM 659 CB ASP A 46 7.168 -2.668 8.790 1.00 0.00 C ATOM 660 CG ASP A 46 6.556 -3.357 7.586 1.00 0.00 C ATOM 661 OD1 ASP A 46 5.847 -4.366 7.778 1.00 0.00 O ATOM 662 OD2 ASP A 46 6.788 -2.887 6.452 1.00 0.00 O ATOM 0 H ASP A 46 4.759 -2.232 8.520 1.00 0.00 H new ATOM 0 HA ASP A 46 6.214 -3.585 10.481 1.00 0.00 H new ATOM 0 HB2 ASP A 46 7.458 -1.654 8.516 1.00 0.00 H new ATOM 0 HB3 ASP A 46 8.078 -3.192 9.081 1.00 0.00 H new ATOM 667 N GLU A 47 7.905 -1.711 11.465 1.00 0.00 N ATOM 668 CA GLU A 47 8.467 -0.770 12.427 1.00 0.00 C ATOM 669 C GLU A 47 8.543 0.634 11.832 1.00 0.00 C ATOM 670 O GLU A 47 8.242 1.621 12.503 1.00 0.00 O ATOM 671 CB GLU A 47 9.859 -1.226 12.867 1.00 0.00 C ATOM 672 CG GLU A 47 10.837 -1.393 11.716 1.00 0.00 C ATOM 673 CD GLU A 47 11.590 -0.115 11.401 1.00 0.00 C ATOM 674 OE1 GLU A 47 11.786 0.702 12.325 1.00 0.00 O ATOM 675 OE2 GLU A 47 11.984 0.068 10.230 1.00 0.00 O ATOM 0 H GLU A 47 8.529 -2.476 11.209 1.00 0.00 H new ATOM 0 HA GLU A 47 7.811 -0.743 13.297 1.00 0.00 H new ATOM 0 HB2 GLU A 47 10.263 -0.501 13.574 1.00 0.00 H new ATOM 0 HB3 GLU A 47 9.771 -2.174 13.398 1.00 0.00 H new ATOM 0 HG2 GLU A 47 11.550 -2.180 11.961 1.00 0.00 H new ATOM 0 HG3 GLU A 47 10.295 -1.720 10.828 1.00 0.00 H new ATOM 682 N ASP A 48 8.950 0.714 10.570 1.00 0.00 N ATOM 683 CA ASP A 48 9.066 1.995 9.884 1.00 0.00 C ATOM 684 C ASP A 48 7.712 2.691 9.799 1.00 0.00 C ATOM 685 O ASP A 48 7.539 3.799 10.305 1.00 0.00 O ATOM 686 CB ASP A 48 9.640 1.796 8.481 1.00 0.00 C ATOM 687 CG ASP A 48 11.155 1.869 8.459 1.00 0.00 C ATOM 688 OD1 ASP A 48 11.730 2.527 9.351 1.00 0.00 O ATOM 689 OD2 ASP A 48 11.764 1.267 7.550 1.00 0.00 O ATOM 0 H ASP A 48 9.205 -0.093 10.001 1.00 0.00 H new ATOM 0 HA ASP A 48 9.743 2.627 10.459 1.00 0.00 H new ATOM 0 HB2 ASP A 48 9.320 0.828 8.095 1.00 0.00 H new ATOM 0 HB3 ASP A 48 9.233 2.556 7.814 1.00 0.00 H new ATOM 694 N GLY A 49 6.753 2.033 9.154 1.00 0.00 N ATOM 695 CA GLY A 49 5.426 2.605 9.013 1.00 0.00 C ATOM 696 C GLY A 49 4.848 2.393 7.628 1.00 0.00 C ATOM 697 O GLY A 49 4.183 3.275 7.084 1.00 0.00 O ATOM 0 H GLY A 49 6.871 1.114 8.727 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.761 2.160 9.753 1.00 0.00 H new ATOM 0 HA3 GLY A 49 5.470 3.673 9.226 1.00 0.00 H new ATOM 701 N PHE A 50 5.102 1.221 7.055 1.00 0.00 N ATOM 702 CA PHE A 50 4.604 0.897 5.723 1.00 0.00 C ATOM 703 C PHE A 50 3.945 -0.479 5.709 1.00 0.00 C ATOM 704 O PHE A 50 4.062 -1.245 6.665 1.00 0.00 O ATOM 705 CB PHE A 50 5.745 0.940 4.705 1.00 0.00 C ATOM 706 CG PHE A 50 6.318 2.314 4.504 1.00 0.00 C ATOM 707 CD1 PHE A 50 7.058 2.924 5.504 1.00 0.00 C ATOM 708 CD2 PHE A 50 6.116 2.995 3.314 1.00 0.00 C ATOM 709 CE1 PHE A 50 7.587 4.188 5.322 1.00 0.00 C ATOM 710 CE2 PHE A 50 6.643 4.259 3.126 1.00 0.00 C ATOM 711 CZ PHE A 50 7.378 4.857 4.132 1.00 0.00 C ATOM 0 H PHE A 50 5.650 0.480 7.492 1.00 0.00 H new ATOM 0 HA PHE A 50 3.856 1.641 5.451 1.00 0.00 H new ATOM 0 HB2 PHE A 50 6.539 0.268 5.032 1.00 0.00 H new ATOM 0 HB3 PHE A 50 5.382 0.563 3.749 1.00 0.00 H new ATOM 0 HD1 PHE A 50 7.223 2.406 6.437 1.00 0.00 H new ATOM 0 HD2 PHE A 50 5.541 2.533 2.525 1.00 0.00 H new ATOM 0 HE1 PHE A 50 8.163 4.652 6.109 1.00 0.00 H new ATOM 0 HE2 PHE A 50 6.480 4.779 2.193 1.00 0.00 H new ATOM 0 HZ PHE A 50 7.788 5.846 3.988 1.00 0.00 H new ATOM 721 N TYR A 51 3.252 -0.785 4.618 1.00 0.00 N ATOM 722 CA TYR A 51 2.572 -2.067 4.479 1.00 0.00 C ATOM 723 C TYR A 51 3.179 -2.886 3.344 1.00 0.00 C ATOM 724 O TYR A 51 3.734 -2.334 2.392 1.00 0.00 O ATOM 725 CB TYR A 51 1.079 -1.851 4.225 1.00 0.00 C ATOM 726 CG TYR A 51 0.251 -1.799 5.489 1.00 0.00 C ATOM 727 CD1 TYR A 51 0.434 -2.733 6.501 1.00 0.00 C ATOM 728 CD2 TYR A 51 -0.715 -0.817 5.670 1.00 0.00 C ATOM 729 CE1 TYR A 51 -0.320 -2.691 7.657 1.00 0.00 C ATOM 730 CE2 TYR A 51 -1.473 -0.766 6.824 1.00 0.00 C ATOM 731 CZ TYR A 51 -1.272 -1.705 7.814 1.00 0.00 C ATOM 732 OH TYR A 51 -2.026 -1.658 8.964 1.00 0.00 O ATOM 0 H TYR A 51 3.146 -0.163 3.817 1.00 0.00 H new ATOM 0 HA TYR A 51 2.700 -2.620 5.410 1.00 0.00 H new ATOM 0 HB2 TYR A 51 0.944 -0.921 3.674 1.00 0.00 H new ATOM 0 HB3 TYR A 51 0.707 -2.655 3.590 1.00 0.00 H new ATOM 0 HD1 TYR A 51 1.179 -3.506 6.381 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -0.876 -0.081 4.896 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -0.165 -3.426 8.433 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -2.219 0.005 6.950 1.00 0.00 H new ATOM 0 HH TYR A 51 -2.649 -0.903 8.916 1.00 0.00 H new ATOM 742 N TYR A 52 3.070 -4.205 3.451 1.00 0.00 N ATOM 743 CA TYR A 52 3.609 -5.102 2.435 1.00 0.00 C ATOM 744 C TYR A 52 2.487 -5.763 1.641 1.00 0.00 C ATOM 745 O TYR A 52 1.911 -6.761 2.072 1.00 0.00 O ATOM 746 CB TYR A 52 4.489 -6.172 3.085 1.00 0.00 C ATOM 747 CG TYR A 52 5.614 -6.652 2.196 1.00 0.00 C ATOM 748 CD1 TYR A 52 5.387 -6.963 0.861 1.00 0.00 C ATOM 749 CD2 TYR A 52 6.904 -6.793 2.691 1.00 0.00 C ATOM 750 CE1 TYR A 52 6.411 -7.403 0.046 1.00 0.00 C ATOM 751 CE2 TYR A 52 7.935 -7.231 1.883 1.00 0.00 C ATOM 752 CZ TYR A 52 7.684 -7.535 0.561 1.00 0.00 C ATOM 753 OH TYR A 52 8.708 -7.972 -0.248 1.00 0.00 O ATOM 0 H TYR A 52 2.613 -4.677 4.231 1.00 0.00 H new ATOM 0 HA TYR A 52 4.215 -4.511 1.749 1.00 0.00 H new ATOM 0 HB2 TYR A 52 4.911 -5.773 4.007 1.00 0.00 H new ATOM 0 HB3 TYR A 52 3.867 -7.023 3.362 1.00 0.00 H new ATOM 0 HD1 TYR A 52 4.392 -6.859 0.454 1.00 0.00 H new ATOM 0 HD2 TYR A 52 7.104 -6.556 3.725 1.00 0.00 H new ATOM 0 HE1 TYR A 52 6.216 -7.643 -0.989 1.00 0.00 H new ATOM 0 HE2 TYR A 52 8.932 -7.335 2.284 1.00 0.00 H new ATOM 0 HH TYR A 52 9.540 -8.008 0.268 1.00 0.00 H new ATOM 763 N GLY A 53 2.182 -5.198 0.477 1.00 0.00 N ATOM 764 CA GLY A 53 1.131 -5.745 -0.361 1.00 0.00 C ATOM 765 C GLY A 53 1.595 -6.002 -1.781 1.00 0.00 C ATOM 766 O GLY A 53 2.783 -5.894 -2.080 1.00 0.00 O ATOM 0 H GLY A 53 2.644 -4.371 0.099 1.00 0.00 H new ATOM 0 HA2 GLY A 53 0.772 -6.677 0.075 1.00 0.00 H new ATOM 0 HA3 GLY A 53 0.288 -5.055 -0.377 1.00 0.00 H new ATOM 770 N GLU A 54 0.655 -6.344 -2.656 1.00 0.00 N ATOM 771 CA GLU A 54 0.976 -6.620 -4.052 1.00 0.00 C ATOM 772 C GLU A 54 0.089 -5.801 -4.985 1.00 0.00 C ATOM 773 O GLU A 54 -1.084 -5.560 -4.694 1.00 0.00 O ATOM 774 CB GLU A 54 0.811 -8.111 -4.351 1.00 0.00 C ATOM 775 CG GLU A 54 1.611 -8.582 -5.554 1.00 0.00 C ATOM 776 CD GLU A 54 1.037 -9.837 -6.182 1.00 0.00 C ATOM 777 OE1 GLU A 54 -0.126 -9.796 -6.635 1.00 0.00 O ATOM 778 OE2 GLU A 54 1.751 -10.861 -6.221 1.00 0.00 O ATOM 0 H GLU A 54 -0.334 -6.437 -2.424 1.00 0.00 H new ATOM 0 HA GLU A 54 2.014 -6.336 -4.223 1.00 0.00 H new ATOM 0 HB2 GLU A 54 1.115 -8.685 -3.476 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -0.244 -8.324 -4.521 1.00 0.00 H new ATOM 0 HG2 GLU A 54 1.640 -7.788 -6.300 1.00 0.00 H new ATOM 0 HG3 GLU A 54 2.640 -8.771 -5.250 1.00 0.00 H new ATOM 785 N LEU A 55 0.656 -5.375 -6.108 1.00 0.00 N ATOM 786 CA LEU A 55 -0.081 -4.583 -7.086 1.00 0.00 C ATOM 787 C LEU A 55 0.384 -4.897 -8.504 1.00 0.00 C ATOM 788 O LEU A 55 1.564 -5.153 -8.739 1.00 0.00 O ATOM 789 CB LEU A 55 0.094 -3.090 -6.799 1.00 0.00 C ATOM 790 CG LEU A 55 -0.474 -2.134 -7.848 1.00 0.00 C ATOM 791 CD1 LEU A 55 -1.977 -2.324 -7.986 1.00 0.00 C ATOM 792 CD2 LEU A 55 -0.149 -0.692 -7.486 1.00 0.00 C ATOM 0 H LEU A 55 1.625 -5.565 -6.364 1.00 0.00 H new ATOM 0 HA LEU A 55 -1.137 -4.842 -7.004 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -0.376 -2.867 -5.841 1.00 0.00 H new ATOM 0 HB3 LEU A 55 1.159 -2.884 -6.687 1.00 0.00 H new ATOM 0 HG LEU A 55 -0.010 -2.361 -8.808 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -2.363 -1.635 -8.737 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -2.188 -3.349 -8.291 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -2.458 -2.124 -7.029 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -0.561 -0.025 -8.243 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -0.585 -0.453 -6.516 1.00 0.00 H new ATOM 0 HD23 LEU A 55 0.932 -0.564 -7.439 1.00 0.00 H new ATOM 804 N ASN A 56 -0.553 -4.874 -9.447 1.00 0.00 N ATOM 805 CA ASN A 56 -0.238 -5.155 -10.843 1.00 0.00 C ATOM 806 C ASN A 56 0.802 -6.265 -10.954 1.00 0.00 C ATOM 807 O ASN A 56 1.703 -6.205 -11.790 1.00 0.00 O ATOM 808 CB ASN A 56 0.272 -3.890 -11.537 1.00 0.00 C ATOM 809 CG ASN A 56 -0.814 -2.846 -11.709 1.00 0.00 C ATOM 810 OD1 ASN A 56 -1.982 -3.094 -11.410 1.00 0.00 O ATOM 811 ND2 ASN A 56 -0.432 -1.670 -12.193 1.00 0.00 N ATOM 0 H ASN A 56 -1.535 -4.664 -9.270 1.00 0.00 H new ATOM 0 HA ASN A 56 -1.151 -5.488 -11.336 1.00 0.00 H new ATOM 0 HB2 ASN A 56 1.091 -3.466 -10.956 1.00 0.00 H new ATOM 0 HB3 ASN A 56 0.677 -4.153 -12.514 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -1.118 -0.928 -12.330 1.00 0.00 H new ATOM 0 HD22 ASN A 56 0.548 -1.509 -12.427 1.00 0.00 H new ATOM 818 N GLY A 57 0.671 -7.279 -10.104 1.00 0.00 N ATOM 819 CA GLY A 57 1.606 -8.388 -10.123 1.00 0.00 C ATOM 820 C GLY A 57 2.989 -7.989 -9.649 1.00 0.00 C ATOM 821 O GLY A 57 3.994 -8.421 -10.214 1.00 0.00 O ATOM 0 H GLY A 57 -0.066 -7.352 -9.403 1.00 0.00 H new ATOM 0 HA2 GLY A 57 1.226 -9.190 -9.490 1.00 0.00 H new ATOM 0 HA3 GLY A 57 1.673 -8.785 -11.136 1.00 0.00 H new ATOM 825 N GLN A 58 3.042 -7.161 -8.611 1.00 0.00 N ATOM 826 CA GLN A 58 4.313 -6.702 -8.064 1.00 0.00 C ATOM 827 C GLN A 58 4.240 -6.582 -6.545 1.00 0.00 C ATOM 828 O GLN A 58 3.335 -5.946 -6.004 1.00 0.00 O ATOM 829 CB GLN A 58 4.698 -5.354 -8.676 1.00 0.00 C ATOM 830 CG GLN A 58 5.371 -5.473 -10.034 1.00 0.00 C ATOM 831 CD GLN A 58 6.168 -4.237 -10.401 1.00 0.00 C ATOM 832 OE1 GLN A 58 5.606 -3.160 -10.603 1.00 0.00 O ATOM 833 NE2 GLN A 58 7.484 -4.385 -10.488 1.00 0.00 N ATOM 0 H GLN A 58 2.220 -6.794 -8.132 1.00 0.00 H new ATOM 0 HA GLN A 58 5.076 -7.439 -8.316 1.00 0.00 H new ATOM 0 HB2 GLN A 58 3.803 -4.741 -8.776 1.00 0.00 H new ATOM 0 HB3 GLN A 58 5.367 -4.832 -7.992 1.00 0.00 H new ATOM 0 HG2 GLN A 58 6.032 -6.340 -10.033 1.00 0.00 H new ATOM 0 HG3 GLN A 58 4.613 -5.651 -10.797 1.00 0.00 H new ATOM 0 HE21 GLN A 58 7.907 -5.296 -10.312 1.00 0.00 H new ATOM 0 HE22 GLN A 58 8.072 -3.588 -10.731 1.00 0.00 H new ATOM 842 N LYS A 59 5.199 -7.197 -5.861 1.00 0.00 N ATOM 843 CA LYS A 59 5.246 -7.159 -4.404 1.00 0.00 C ATOM 844 C LYS A 59 6.214 -6.085 -3.919 1.00 0.00 C ATOM 845 O LYS A 59 7.364 -6.031 -4.353 1.00 0.00 O ATOM 846 CB LYS A 59 5.662 -8.524 -3.851 1.00 0.00 C ATOM 847 CG LYS A 59 4.538 -9.546 -3.847 1.00 0.00 C ATOM 848 CD LYS A 59 4.932 -10.804 -3.090 1.00 0.00 C ATOM 849 CE LYS A 59 4.099 -12.000 -3.525 1.00 0.00 C ATOM 850 NZ LYS A 59 4.697 -12.695 -4.699 1.00 0.00 N ATOM 0 H LYS A 59 5.955 -7.728 -6.293 1.00 0.00 H new ATOM 0 HA LYS A 59 4.248 -6.915 -4.039 1.00 0.00 H new ATOM 0 HB2 LYS A 59 6.491 -8.910 -4.444 1.00 0.00 H new ATOM 0 HB3 LYS A 59 6.031 -8.397 -2.833 1.00 0.00 H new ATOM 0 HG2 LYS A 59 3.649 -9.109 -3.391 1.00 0.00 H new ATOM 0 HG3 LYS A 59 4.276 -9.804 -4.873 1.00 0.00 H new ATOM 0 HD2 LYS A 59 5.988 -11.015 -3.257 1.00 0.00 H new ATOM 0 HD3 LYS A 59 4.805 -10.641 -2.020 1.00 0.00 H new ATOM 0 HE2 LYS A 59 4.009 -12.701 -2.695 1.00 0.00 H new ATOM 0 HE3 LYS A 59 3.091 -11.669 -3.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 4.100 -13.504 -4.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 4.760 -12.034 -5.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 5.649 -13.033 -4.454 1.00 0.00 H new ATOM 864 N GLY A 60 5.741 -5.233 -3.014 1.00 0.00 N ATOM 865 CA GLY A 60 6.579 -4.173 -2.484 1.00 0.00 C ATOM 866 C GLY A 60 6.020 -3.576 -1.208 1.00 0.00 C ATOM 867 O GLY A 60 5.380 -4.270 -0.417 1.00 0.00 O ATOM 0 H GLY A 60 4.793 -5.258 -2.639 1.00 0.00 H new ATOM 0 HA2 GLY A 60 7.577 -4.565 -2.291 1.00 0.00 H new ATOM 0 HA3 GLY A 60 6.684 -3.388 -3.233 1.00 0.00 H new ATOM 871 N LEU A 61 6.262 -2.285 -1.006 1.00 0.00 N ATOM 872 CA LEU A 61 5.779 -1.594 0.184 1.00 0.00 C ATOM 873 C LEU A 61 4.784 -0.499 -0.188 1.00 0.00 C ATOM 874 O LEU A 61 4.870 0.093 -1.264 1.00 0.00 O ATOM 875 CB LEU A 61 6.952 -0.991 0.959 1.00 0.00 C ATOM 876 CG LEU A 61 7.901 -1.989 1.623 1.00 0.00 C ATOM 877 CD1 LEU A 61 9.193 -1.301 2.038 1.00 0.00 C ATOM 878 CD2 LEU A 61 7.233 -2.643 2.823 1.00 0.00 C ATOM 0 H LEU A 61 6.789 -1.696 -1.651 1.00 0.00 H new ATOM 0 HA LEU A 61 5.270 -2.322 0.815 1.00 0.00 H new ATOM 0 HB2 LEU A 61 7.531 -0.369 0.277 1.00 0.00 H new ATOM 0 HB3 LEU A 61 6.552 -0.332 1.730 1.00 0.00 H new ATOM 0 HG LEU A 61 8.144 -2.767 0.900 1.00 0.00 H new ATOM 0 HD11 LEU A 61 9.856 -2.026 2.509 1.00 0.00 H new ATOM 0 HD12 LEU A 61 9.680 -0.881 1.158 1.00 0.00 H new ATOM 0 HD13 LEU A 61 8.969 -0.502 2.745 1.00 0.00 H new ATOM 0 HD21 LEU A 61 7.923 -3.350 3.283 1.00 0.00 H new ATOM 0 HD22 LEU A 61 6.960 -1.878 3.549 1.00 0.00 H new ATOM 0 HD23 LEU A 61 6.336 -3.171 2.498 1.00 0.00 H new ATOM 890 N VAL A 62 3.841 -0.233 0.710 1.00 0.00 N ATOM 891 CA VAL A 62 2.831 0.793 0.477 1.00 0.00 C ATOM 892 C VAL A 62 2.494 1.534 1.766 1.00 0.00 C ATOM 893 O VAL A 62 2.206 0.931 2.801 1.00 0.00 O ATOM 894 CB VAL A 62 1.541 0.189 -0.108 1.00 0.00 C ATOM 895 CG1 VAL A 62 1.737 -0.172 -1.572 1.00 0.00 C ATOM 896 CG2 VAL A 62 1.110 -1.027 0.697 1.00 0.00 C ATOM 0 H VAL A 62 3.755 -0.714 1.606 1.00 0.00 H new ATOM 0 HA VAL A 62 3.253 1.495 -0.243 1.00 0.00 H new ATOM 0 HB VAL A 62 0.750 0.936 -0.046 1.00 0.00 H new ATOM 0 HG11 VAL A 62 0.815 -0.597 -1.968 1.00 0.00 H new ATOM 0 HG12 VAL A 62 1.995 0.724 -2.136 1.00 0.00 H new ATOM 0 HG13 VAL A 62 2.541 -0.902 -1.662 1.00 0.00 H new ATOM 0 HG21 VAL A 62 0.197 -1.441 0.270 1.00 0.00 H new ATOM 0 HG22 VAL A 62 1.898 -1.780 0.669 1.00 0.00 H new ATOM 0 HG23 VAL A 62 0.926 -0.733 1.730 1.00 0.00 H new ATOM 906 N PRO A 63 2.529 2.873 1.706 1.00 0.00 N ATOM 907 CA PRO A 63 2.228 3.726 2.860 1.00 0.00 C ATOM 908 C PRO A 63 0.753 3.684 3.242 1.00 0.00 C ATOM 909 O PRO A 63 -0.112 4.089 2.465 1.00 0.00 O ATOM 910 CB PRO A 63 2.616 5.126 2.377 1.00 0.00 C ATOM 911 CG PRO A 63 2.492 5.063 0.894 1.00 0.00 C ATOM 912 CD PRO A 63 2.864 3.659 0.506 1.00 0.00 C ATOM 0 HA PRO A 63 2.762 3.406 3.754 1.00 0.00 H new ATOM 0 HB2 PRO A 63 1.958 5.886 2.797 1.00 0.00 H new ATOM 0 HB3 PRO A 63 3.632 5.382 2.679 1.00 0.00 H new ATOM 0 HG2 PRO A 63 1.476 5.299 0.577 1.00 0.00 H new ATOM 0 HG3 PRO A 63 3.151 5.788 0.416 1.00 0.00 H new ATOM 0 HD2 PRO A 63 2.303 3.321 -0.365 1.00 0.00 H new ATOM 0 HD3 PRO A 63 3.922 3.578 0.255 1.00 0.00 H new ATOM 920 N SER A 64 0.472 3.194 4.445 1.00 0.00 N ATOM 921 CA SER A 64 -0.900 3.096 4.930 1.00 0.00 C ATOM 922 C SER A 64 -1.576 4.464 4.926 1.00 0.00 C ATOM 923 O SER A 64 -2.802 4.562 4.935 1.00 0.00 O ATOM 924 CB SER A 64 -0.924 2.507 6.341 1.00 0.00 C ATOM 925 OG SER A 64 -2.253 2.258 6.768 1.00 0.00 O ATOM 0 H SER A 64 1.176 2.859 5.102 1.00 0.00 H new ATOM 0 HA SER A 64 -1.450 2.436 4.259 1.00 0.00 H new ATOM 0 HB2 SER A 64 -0.353 1.579 6.361 1.00 0.00 H new ATOM 0 HB3 SER A 64 -0.439 3.195 7.034 1.00 0.00 H new ATOM 0 HG SER A 64 -2.241 1.880 7.672 1.00 0.00 H new ATOM 931 N ASN A 65 -0.766 5.517 4.912 1.00 0.00 N ATOM 932 CA ASN A 65 -1.284 6.881 4.907 1.00 0.00 C ATOM 933 C ASN A 65 -1.894 7.226 3.552 1.00 0.00 C ATOM 934 O ASN A 65 -2.592 8.230 3.411 1.00 0.00 O ATOM 935 CB ASN A 65 -0.171 7.873 5.246 1.00 0.00 C ATOM 936 CG ASN A 65 0.650 7.435 6.443 1.00 0.00 C ATOM 937 OD1 ASN A 65 1.651 6.597 6.199 1.00 0.00 O flip ATOM 938 ND2 ASN A 65 0.387 7.845 7.574 1.00 0.00 N flip ATOM 0 H ASN A 65 0.252 5.453 4.904 1.00 0.00 H new ATOM 0 HA ASN A 65 -2.065 6.949 5.665 1.00 0.00 H new ATOM 0 HB2 ASN A 65 0.484 7.989 4.383 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -0.609 8.851 5.447 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -0.392 8.488 7.715 1.00 0.00 H new ATOM 0 HD22 ASN A 65 0.948 7.541 8.370 1.00 0.00 H new ATOM 945 N PHE A 66 -1.626 6.386 2.557 1.00 0.00 N ATOM 946 CA PHE A 66 -2.147 6.602 1.213 1.00 0.00 C ATOM 947 C PHE A 66 -3.095 5.477 0.810 1.00 0.00 C ATOM 948 O PHE A 66 -3.250 5.173 -0.374 1.00 0.00 O ATOM 949 CB PHE A 66 -0.999 6.701 0.207 1.00 0.00 C ATOM 950 CG PHE A 66 -0.064 7.847 0.475 1.00 0.00 C ATOM 951 CD1 PHE A 66 0.621 7.933 1.676 1.00 0.00 C ATOM 952 CD2 PHE A 66 0.128 8.838 -0.474 1.00 0.00 C ATOM 953 CE1 PHE A 66 1.482 8.985 1.925 1.00 0.00 C ATOM 954 CE2 PHE A 66 0.987 9.892 -0.231 1.00 0.00 C ATOM 955 CZ PHE A 66 1.664 9.967 0.971 1.00 0.00 C ATOM 0 H PHE A 66 -1.051 5.550 2.657 1.00 0.00 H new ATOM 0 HA PHE A 66 -2.703 7.540 1.213 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -0.433 5.770 0.221 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -1.413 6.807 -0.796 1.00 0.00 H new ATOM 0 HD1 PHE A 66 0.481 7.169 2.426 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -0.400 8.786 -1.415 1.00 0.00 H new ATOM 0 HE1 PHE A 66 2.012 9.039 2.865 1.00 0.00 H new ATOM 0 HE2 PHE A 66 1.129 10.657 -0.980 1.00 0.00 H new ATOM 0 HZ PHE A 66 2.334 10.792 1.164 1.00 0.00 H new ATOM 965 N LEU A 67 -3.728 4.861 1.802 1.00 0.00 N ATOM 966 CA LEU A 67 -4.661 3.768 1.553 1.00 0.00 C ATOM 967 C LEU A 67 -5.817 3.801 2.548 1.00 0.00 C ATOM 968 O LEU A 67 -5.743 4.472 3.577 1.00 0.00 O ATOM 969 CB LEU A 67 -3.937 2.423 1.639 1.00 0.00 C ATOM 970 CG LEU A 67 -2.534 2.376 1.034 1.00 0.00 C ATOM 971 CD1 LEU A 67 -1.778 1.155 1.533 1.00 0.00 C ATOM 972 CD2 LEU A 67 -2.608 2.376 -0.486 1.00 0.00 C ATOM 0 H LEU A 67 -3.612 5.100 2.787 1.00 0.00 H new ATOM 0 HA LEU A 67 -5.067 3.891 0.549 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -3.868 2.137 2.688 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.550 1.671 1.143 1.00 0.00 H new ATOM 0 HG LEU A 67 -1.993 3.267 1.351 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -0.782 1.139 1.092 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -1.693 1.198 2.619 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -2.317 0.252 1.247 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.600 2.342 -0.899 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -3.168 1.504 -0.823 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -3.109 3.282 -0.826 1.00 0.00 H new ATOM 984 N GLU A 68 -6.882 3.070 2.234 1.00 0.00 N ATOM 985 CA GLU A 68 -8.053 3.015 3.102 1.00 0.00 C ATOM 986 C GLU A 68 -8.719 1.644 3.031 1.00 0.00 C ATOM 987 O GLU A 68 -9.167 1.216 1.968 1.00 0.00 O ATOM 988 CB GLU A 68 -9.056 4.103 2.713 1.00 0.00 C ATOM 989 CG GLU A 68 -10.337 4.071 3.529 1.00 0.00 C ATOM 990 CD GLU A 68 -10.085 4.231 5.016 1.00 0.00 C ATOM 991 OE1 GLU A 68 -9.627 3.257 5.650 1.00 0.00 O ATOM 992 OE2 GLU A 68 -10.345 5.332 5.546 1.00 0.00 O ATOM 0 H GLU A 68 -6.958 2.508 1.386 1.00 0.00 H new ATOM 0 HA GLU A 68 -7.722 3.186 4.126 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -8.585 5.079 2.831 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -9.305 3.995 1.657 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -11.000 4.866 3.189 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -10.853 3.128 3.351 1.00 0.00 H new ATOM 999 N GLU A 69 -8.781 0.963 4.171 1.00 0.00 N ATOM 1000 CA GLU A 69 -9.391 -0.360 4.237 1.00 0.00 C ATOM 1001 C GLU A 69 -10.697 -0.397 3.448 1.00 0.00 C ATOM 1002 O GLU A 69 -11.684 0.232 3.830 1.00 0.00 O ATOM 1003 CB GLU A 69 -9.651 -0.754 5.692 1.00 0.00 C ATOM 1004 CG GLU A 69 -10.469 -2.026 5.842 1.00 0.00 C ATOM 1005 CD GLU A 69 -11.104 -2.153 7.213 1.00 0.00 C ATOM 1006 OE1 GLU A 69 -10.376 -2.459 8.179 1.00 0.00 O ATOM 1007 OE2 GLU A 69 -12.331 -1.944 7.319 1.00 0.00 O ATOM 0 H GLU A 69 -8.417 1.305 5.060 1.00 0.00 H new ATOM 0 HA GLU A 69 -8.697 -1.074 3.793 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -8.696 -0.884 6.200 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -10.170 0.063 6.193 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -11.249 -2.043 5.081 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -9.828 -2.889 5.661 1.00 0.00 H new