USER MOD reduce.3.24.130724 H: found=0, std=0, add=538, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 535 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 45 HIS : no HE2:sc= -0.0889 K(o=1.7,f=-12!) USER MOD Set 1.2: A 47 LYS NZ :NH3+ 156:sc= 1.77 (180deg=0.0712) USER MOD Set 2.1: A 34 TYR OH : rot 39:sc= 1.24 USER MOD Set 2.2: A 36 SER OG : rot 64:sc= 2.43 USER MOD Set 3.1: A 29 HIS : no HE2:sc= 0.903 K(o=2.1,f=-3.3!) USER MOD Set 3.2: A 61 THR OG1 : rot 80:sc= 1.18 USER MOD Set 4.1: A 14 THR OG1 : rot 180:sc= 0 USER MOD Set 4.2: A 15 CYS SG : rot -4:sc= -0.105 USER MOD Single : A 13 MET CE :methyl -124:sc= -0.0811 (180deg=-0.529) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 CYS SG : rot -91:sc= 0.0193 USER MOD Single : A 20 HIS :FLIP no HD1:sc= -0.0565 F(o=-0.6,f=-0.057) USER MOD Single : A 21 LYS NZ :NH3+ -146:sc= 1.23 (180deg=1.07) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 130:sc= 0 USER MOD Single : A 27 THR OG1 : rot 20:sc= 0.479 USER MOD Single : A 28 LYS NZ :NH3+ -171:sc= -0.163 (180deg=-0.327) USER MOD Single : A 35 CYS SG : rot 23:sc= -0.233 USER MOD Single : A 41 THR OG1 : rot -27:sc= 0.709 USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 LYS NZ :NH3+ 141:sc= 0.839 (180deg=-3.87!) USER MOD Single : A 48 TYR OH : rot 152:sc= 0 USER MOD Single : A 60 HIS : no HE2:sc= 1.25 K(o=1.2,f=-4.6!) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 180:sc= -0.0524 USER MOD ----------------------------------------------------------------- ATOM 46 N VAL A 5 9.276 -4.437 3.171 1.00 1.15 N ATOM 47 CA VAL A 5 8.565 -3.221 3.556 1.00 1.15 C ATOM 48 C VAL A 5 8.700 -2.196 2.423 1.00 1.36 C ATOM 49 O VAL A 5 9.381 -1.180 2.549 1.00 2.33 O ATOM 50 CB VAL A 5 9.063 -2.693 4.917 1.00 1.18 C ATOM 51 CG1 VAL A 5 8.146 -1.569 5.423 1.00 2.19 C ATOM 52 CG2 VAL A 5 9.096 -3.811 5.968 1.00 1.95 C ATOM 0 HA VAL A 5 7.505 -3.431 3.698 1.00 1.15 H new ATOM 0 HB VAL A 5 10.073 -2.312 4.769 1.00 1.18 H new ATOM 0 HG11 VAL A 5 8.511 -1.207 6.384 1.00 2.19 H new ATOM 0 HG12 VAL A 5 8.144 -0.750 4.704 1.00 2.19 H new ATOM 0 HG13 VAL A 5 7.132 -1.952 5.540 1.00 2.19 H new ATOM 0 HG21 VAL A 5 9.451 -3.408 6.917 1.00 1.95 H new ATOM 0 HG22 VAL A 5 8.093 -4.217 6.099 1.00 1.95 H new ATOM 0 HG23 VAL A 5 9.767 -4.603 5.636 1.00 1.95 H new ATOM 62 N LEU A 6 8.079 -2.498 1.283 1.00 0.90 N ATOM 63 CA LEU A 6 8.220 -1.741 0.054 1.00 0.98 C ATOM 64 C LEU A 6 7.137 -0.672 0.066 1.00 0.92 C ATOM 65 O LEU A 6 5.975 -0.958 -0.225 1.00 1.59 O ATOM 66 CB LEU A 6 8.133 -2.713 -1.136 1.00 1.44 C ATOM 67 CG LEU A 6 8.398 -2.138 -2.540 1.00 1.63 C ATOM 68 CD1 LEU A 6 7.225 -1.329 -3.105 1.00 1.72 C ATOM 69 CD2 LEU A 6 9.689 -1.313 -2.605 1.00 3.27 C ATOM 0 H LEU A 6 7.450 -3.296 1.194 1.00 0.90 H new ATOM 0 HA LEU A 6 9.183 -1.239 -0.037 1.00 0.98 H new ATOM 0 HB2 LEU A 6 8.843 -3.522 -0.963 1.00 1.44 H new ATOM 0 HB3 LEU A 6 7.138 -3.158 -1.136 1.00 1.44 H new ATOM 0 HG LEU A 6 8.519 -3.016 -3.175 1.00 1.63 H new ATOM 0 HD11 LEU A 6 7.484 -0.956 -4.096 1.00 1.72 H new ATOM 0 HD12 LEU A 6 6.344 -1.967 -3.177 1.00 1.72 H new ATOM 0 HD13 LEU A 6 7.012 -0.488 -2.445 1.00 1.72 H new ATOM 0 HD21 LEU A 6 9.827 -0.932 -3.617 1.00 3.27 H new ATOM 0 HD22 LEU A 6 9.622 -0.477 -1.908 1.00 3.27 H new ATOM 0 HD23 LEU A 6 10.537 -1.943 -2.336 1.00 3.27 H new ATOM 81 N GLU A 7 7.510 0.551 0.445 1.00 0.56 N ATOM 82 CA GLU A 7 6.595 1.674 0.449 1.00 0.64 C ATOM 83 C GLU A 7 6.277 2.094 -0.983 1.00 0.68 C ATOM 84 O GLU A 7 7.167 2.116 -1.833 1.00 0.86 O ATOM 85 CB GLU A 7 7.213 2.860 1.189 1.00 0.89 C ATOM 86 CG GLU A 7 7.663 2.530 2.615 1.00 0.92 C ATOM 87 CD GLU A 7 7.955 3.822 3.350 1.00 1.48 C ATOM 88 OE1 GLU A 7 8.744 4.638 2.824 1.00 2.19 O ATOM 89 OE2 GLU A 7 7.275 4.109 4.363 1.00 2.58 O ATOM 0 H GLU A 7 8.454 0.782 0.756 1.00 0.56 H new ATOM 0 HA GLU A 7 5.679 1.369 0.955 1.00 0.64 H new ATOM 0 HB2 GLU A 7 8.070 3.224 0.622 1.00 0.89 H new ATOM 0 HB3 GLU A 7 6.487 3.672 1.226 1.00 0.89 H new ATOM 0 HG2 GLU A 7 6.887 1.968 3.134 1.00 0.92 H new ATOM 0 HG3 GLU A 7 8.552 1.900 2.593 1.00 0.92 H new ATOM 96 N LEU A 8 5.026 2.488 -1.225 1.00 0.66 N ATOM 97 CA LEU A 8 4.624 3.180 -2.439 1.00 0.66 C ATOM 98 C LEU A 8 4.070 4.541 -2.019 1.00 0.61 C ATOM 99 O LEU A 8 3.252 4.611 -1.102 1.00 0.73 O ATOM 100 CB LEU A 8 3.609 2.373 -3.282 1.00 0.74 C ATOM 101 CG LEU A 8 2.857 1.255 -2.538 1.00 0.66 C ATOM 102 CD1 LEU A 8 1.492 1.010 -3.180 1.00 1.59 C ATOM 103 CD2 LEU A 8 3.649 -0.058 -2.595 1.00 1.51 C ATOM 0 H LEU A 8 4.258 2.331 -0.572 1.00 0.66 H new ATOM 0 HA LEU A 8 5.486 3.304 -3.095 1.00 0.66 H new ATOM 0 HB2 LEU A 8 2.876 3.066 -3.694 1.00 0.74 H new ATOM 0 HB3 LEU A 8 4.138 1.930 -4.126 1.00 0.74 H new ATOM 0 HG LEU A 8 2.734 1.574 -1.503 1.00 0.66 H new ATOM 0 HD11 LEU A 8 0.974 0.216 -2.642 1.00 1.59 H new ATOM 0 HD12 LEU A 8 0.900 1.924 -3.137 1.00 1.59 H new ATOM 0 HD13 LEU A 8 1.627 0.714 -4.220 1.00 1.59 H new ATOM 0 HD21 LEU A 8 3.102 -0.837 -2.064 1.00 1.51 H new ATOM 0 HD22 LEU A 8 3.786 -0.356 -3.635 1.00 1.51 H new ATOM 0 HD23 LEU A 8 4.623 0.084 -2.127 1.00 1.51 H new ATOM 115 N VAL A 9 4.510 5.620 -2.671 1.00 0.57 N ATOM 116 CA VAL A 9 3.827 6.901 -2.571 1.00 0.61 C ATOM 117 C VAL A 9 2.509 6.716 -3.321 1.00 0.60 C ATOM 118 O VAL A 9 2.511 6.143 -4.406 1.00 0.73 O ATOM 119 CB VAL A 9 4.704 8.057 -3.109 1.00 0.75 C ATOM 120 CG1 VAL A 9 3.979 8.994 -4.084 1.00 1.29 C ATOM 121 CG2 VAL A 9 5.221 8.924 -1.951 1.00 1.07 C ATOM 0 H VAL A 9 5.335 5.627 -3.271 1.00 0.57 H new ATOM 0 HA VAL A 9 3.630 7.190 -1.539 1.00 0.61 H new ATOM 0 HB VAL A 9 5.514 7.564 -3.646 1.00 0.75 H new ATOM 0 HG11 VAL A 9 4.663 9.776 -4.414 1.00 1.29 H new ATOM 0 HG12 VAL A 9 3.635 8.425 -4.948 1.00 1.29 H new ATOM 0 HG13 VAL A 9 3.123 9.448 -3.584 1.00 1.29 H new ATOM 0 HG21 VAL A 9 5.836 9.732 -2.348 1.00 1.07 H new ATOM 0 HG22 VAL A 9 4.376 9.345 -1.406 1.00 1.07 H new ATOM 0 HG23 VAL A 9 5.819 8.311 -1.276 1.00 1.07 H new ATOM 131 N VAL A 10 1.395 7.155 -2.740 1.00 0.59 N ATOM 132 CA VAL A 10 0.072 7.069 -3.332 1.00 0.61 C ATOM 133 C VAL A 10 -0.586 8.440 -3.222 1.00 0.68 C ATOM 134 O VAL A 10 -0.852 8.924 -2.124 1.00 1.07 O ATOM 135 CB VAL A 10 -0.777 5.958 -2.688 1.00 0.65 C ATOM 136 CG1 VAL A 10 -0.461 4.584 -3.281 1.00 1.24 C ATOM 137 CG2 VAL A 10 -0.546 5.851 -1.190 1.00 1.00 C ATOM 0 H VAL A 10 1.393 7.592 -1.818 1.00 0.59 H new ATOM 0 HA VAL A 10 0.156 6.792 -4.383 1.00 0.61 H new ATOM 0 HB VAL A 10 -1.810 6.238 -2.892 1.00 0.65 H new ATOM 0 HG11 VAL A 10 -1.081 3.828 -2.799 1.00 1.24 H new ATOM 0 HG12 VAL A 10 -0.666 4.594 -4.351 1.00 1.24 H new ATOM 0 HG13 VAL A 10 0.591 4.349 -3.116 1.00 1.24 H new ATOM 0 HG21 VAL A 10 -1.167 5.054 -0.782 1.00 1.00 H new ATOM 0 HG22 VAL A 10 0.504 5.627 -0.999 1.00 1.00 H new ATOM 0 HG23 VAL A 10 -0.808 6.795 -0.713 1.00 1.00 H new ATOM 147 N ARG A 11 -0.841 9.081 -4.364 1.00 0.67 N ATOM 148 CA ARG A 11 -1.635 10.300 -4.377 1.00 0.74 C ATOM 149 C ARG A 11 -3.104 9.924 -4.151 1.00 0.68 C ATOM 150 O ARG A 11 -3.507 8.808 -4.486 1.00 0.83 O ATOM 151 CB ARG A 11 -1.471 11.038 -5.716 1.00 1.22 C ATOM 152 CG ARG A 11 -1.275 12.552 -5.541 1.00 2.03 C ATOM 153 CD ARG A 11 -1.825 13.338 -6.742 1.00 3.18 C ATOM 154 NE ARG A 11 -1.532 12.686 -8.028 1.00 3.97 N ATOM 155 CZ ARG A 11 -0.383 12.722 -8.715 1.00 4.08 C ATOM 156 NH1 ARG A 11 0.631 13.473 -8.272 1.00 3.71 N ATOM 157 NH2 ARG A 11 -0.247 12.003 -9.831 1.00 5.40 N ATOM 0 H ARG A 11 -0.511 8.777 -5.280 1.00 0.67 H new ATOM 0 HA ARG A 11 -1.296 10.968 -3.585 1.00 0.74 H new ATOM 0 HB2 ARG A 11 -0.616 10.625 -6.251 1.00 1.22 H new ATOM 0 HB3 ARG A 11 -2.351 10.859 -6.334 1.00 1.22 H new ATOM 0 HG2 ARG A 11 -1.776 12.881 -4.630 1.00 2.03 H new ATOM 0 HG3 ARG A 11 -0.214 12.770 -5.418 1.00 2.03 H new ATOM 0 HD2 ARG A 11 -2.904 13.451 -6.634 1.00 3.18 H new ATOM 0 HD3 ARG A 11 -1.398 14.341 -6.742 1.00 3.18 H new ATOM 0 HE ARG A 11 -2.290 12.145 -8.444 1.00 3.97 H new ATOM 0 HH11 ARG A 11 0.527 14.015 -7.414 1.00 3.71 H new ATOM 0 HH12 ARG A 11 1.508 13.504 -8.792 1.00 3.71 H new ATOM 0 HH21 ARG A 11 -1.019 11.425 -10.162 1.00 5.40 H new ATOM 0 HH22 ARG A 11 0.629 12.032 -10.353 1.00 5.40 H new ATOM 171 N GLY A 12 -3.902 10.863 -3.633 1.00 0.78 N ATOM 172 CA GLY A 12 -5.359 10.786 -3.670 1.00 0.90 C ATOM 173 C GLY A 12 -6.017 10.724 -2.290 1.00 0.84 C ATOM 174 O GLY A 12 -7.196 11.060 -2.171 1.00 0.99 O ATOM 0 H GLY A 12 -3.549 11.702 -3.174 1.00 0.78 H new ATOM 0 HA2 GLY A 12 -5.744 11.654 -4.206 1.00 0.90 H new ATOM 0 HA3 GLY A 12 -5.651 9.904 -4.240 1.00 0.90 H new ATOM 178 N MET A 13 -5.297 10.326 -1.232 1.00 0.84 N ATOM 179 CA MET A 13 -5.860 10.350 0.116 1.00 0.89 C ATOM 180 C MET A 13 -5.947 11.795 0.620 1.00 1.14 C ATOM 181 O MET A 13 -5.165 12.223 1.463 1.00 1.93 O ATOM 182 CB MET A 13 -5.071 9.462 1.088 1.00 1.04 C ATOM 183 CG MET A 13 -4.872 8.027 0.588 1.00 1.03 C ATOM 184 SD MET A 13 -3.225 7.692 -0.079 1.00 1.84 S ATOM 185 CE MET A 13 -2.263 7.743 1.455 1.00 1.03 C ATOM 0 H MET A 13 -4.336 9.988 -1.286 1.00 0.84 H new ATOM 0 HA MET A 13 -6.867 9.935 0.069 1.00 0.89 H new ATOM 0 HB2 MET A 13 -4.095 9.913 1.268 1.00 1.04 H new ATOM 0 HB3 MET A 13 -5.591 9.435 2.045 1.00 1.04 H new ATOM 0 HG2 MET A 13 -5.065 7.338 1.411 1.00 1.03 H new ATOM 0 HG3 MET A 13 -5.613 7.818 -0.184 1.00 1.03 H new ATOM 0 HE1 MET A 13 -1.464 8.478 1.359 1.00 1.03 H new ATOM 0 HE2 MET A 13 -2.914 8.021 2.284 1.00 1.03 H new ATOM 0 HE3 MET A 13 -1.831 6.761 1.646 1.00 1.03 H new ATOM 195 N THR A 14 -6.900 12.556 0.083 1.00 1.18 N ATOM 196 CA THR A 14 -7.086 13.965 0.397 1.00 1.58 C ATOM 197 C THR A 14 -7.359 14.185 1.892 1.00 1.89 C ATOM 198 O THR A 14 -6.932 15.192 2.457 1.00 2.97 O ATOM 199 CB THR A 14 -8.180 14.550 -0.517 1.00 1.82 C ATOM 200 OG1 THR A 14 -8.324 15.940 -0.316 1.00 2.68 O ATOM 201 CG2 THR A 14 -9.551 13.888 -0.329 1.00 1.92 C ATOM 0 H THR A 14 -7.575 12.200 -0.594 1.00 1.18 H new ATOM 0 HA THR A 14 -6.161 14.507 0.197 1.00 1.58 H new ATOM 0 HB THR A 14 -7.842 14.345 -1.533 1.00 1.82 H new ATOM 0 HG1 THR A 14 -9.023 16.286 -0.909 1.00 2.68 H new ATOM 0 HG21 THR A 14 -10.273 14.349 -1.003 1.00 1.92 H new ATOM 0 HG22 THR A 14 -9.475 12.824 -0.551 1.00 1.92 H new ATOM 0 HG23 THR A 14 -9.881 14.021 0.701 1.00 1.92 H new ATOM 209 N CYS A 15 -8.067 13.252 2.537 1.00 1.39 N ATOM 210 CA CYS A 15 -8.438 13.339 3.943 1.00 1.78 C ATOM 211 C CYS A 15 -8.406 11.929 4.536 1.00 1.39 C ATOM 212 O CYS A 15 -7.884 11.004 3.910 1.00 1.88 O ATOM 213 CB CYS A 15 -9.830 13.983 4.109 1.00 2.43 C ATOM 214 SG CYS A 15 -9.933 15.623 3.349 1.00 3.99 S ATOM 0 H CYS A 15 -8.402 12.402 2.083 1.00 1.39 H new ATOM 0 HA CYS A 15 -7.730 13.976 4.474 1.00 1.78 H new ATOM 0 HB2 CYS A 15 -10.583 13.332 3.664 1.00 2.43 H new ATOM 0 HB3 CYS A 15 -10.065 14.063 5.170 1.00 2.43 H new ATOM 0 HG CYS A 15 -8.767 15.960 2.884 1.00 3.99 H new ATOM 220 N ALA A 16 -8.970 11.762 5.737 1.00 1.13 N ATOM 221 CA ALA A 16 -9.151 10.463 6.369 1.00 0.92 C ATOM 222 C ALA A 16 -10.116 9.585 5.559 1.00 1.11 C ATOM 223 O ALA A 16 -10.525 9.937 4.453 1.00 2.78 O ATOM 224 CB ALA A 16 -9.650 10.671 7.804 1.00 1.16 C ATOM 0 H ALA A 16 -9.316 12.539 6.300 1.00 1.13 H new ATOM 0 HA ALA A 16 -8.196 9.938 6.399 1.00 0.92 H new ATOM 0 HB1 ALA A 16 -9.788 9.703 8.285 1.00 1.16 H new ATOM 0 HB2 ALA A 16 -8.917 11.253 8.363 1.00 1.16 H new ATOM 0 HB3 ALA A 16 -10.600 11.206 7.785 1.00 1.16 H new ATOM 230 N SER A 17 -10.458 8.414 6.102 1.00 0.80 N ATOM 231 CA SER A 17 -11.299 7.407 5.464 1.00 0.59 C ATOM 232 C SER A 17 -10.539 6.712 4.336 1.00 0.47 C ATOM 233 O SER A 17 -10.326 5.508 4.412 1.00 0.52 O ATOM 234 CB SER A 17 -12.661 7.969 5.032 1.00 0.90 C ATOM 235 OG SER A 17 -13.235 8.684 6.110 1.00 1.95 O ATOM 0 H SER A 17 -10.144 8.134 7.031 1.00 0.80 H new ATOM 0 HA SER A 17 -11.537 6.643 6.204 1.00 0.59 H new ATOM 0 HB2 SER A 17 -12.540 8.624 4.169 1.00 0.90 H new ATOM 0 HB3 SER A 17 -13.322 7.158 4.726 1.00 0.90 H new ATOM 0 HG SER A 17 -14.104 9.046 5.837 1.00 1.95 H new ATOM 241 N CYS A 18 -10.062 7.458 3.333 1.00 0.52 N ATOM 242 CA CYS A 18 -9.124 6.983 2.313 1.00 0.55 C ATOM 243 C CYS A 18 -8.062 6.090 2.940 1.00 0.52 C ATOM 244 O CYS A 18 -7.833 4.987 2.456 1.00 0.60 O ATOM 245 CB CYS A 18 -8.495 8.175 1.589 1.00 0.66 C ATOM 246 SG CYS A 18 -9.749 8.985 0.567 1.00 0.86 S ATOM 0 H CYS A 18 -10.326 8.435 3.206 1.00 0.52 H new ATOM 0 HA CYS A 18 -9.665 6.386 1.579 1.00 0.55 H new ATOM 0 HB2 CYS A 18 -8.088 8.881 2.313 1.00 0.66 H new ATOM 0 HB3 CYS A 18 -7.664 7.841 0.968 1.00 0.66 H new ATOM 0 HG CYS A 18 -9.740 8.465 -0.624 1.00 0.86 H new ATOM 252 N VAL A 19 -7.485 6.534 4.060 1.00 0.48 N ATOM 253 CA VAL A 19 -6.613 5.735 4.903 1.00 0.51 C ATOM 254 C VAL A 19 -7.105 4.283 4.997 1.00 0.56 C ATOM 255 O VAL A 19 -6.488 3.387 4.424 1.00 0.62 O ATOM 256 CB VAL A 19 -6.457 6.414 6.280 1.00 0.63 C ATOM 257 CG1 VAL A 19 -5.617 5.568 7.246 1.00 0.80 C ATOM 258 CG2 VAL A 19 -5.782 7.787 6.134 1.00 0.63 C ATOM 0 H VAL A 19 -7.619 7.483 4.408 1.00 0.48 H new ATOM 0 HA VAL A 19 -5.622 5.681 4.452 1.00 0.51 H new ATOM 0 HB VAL A 19 -7.462 6.525 6.686 1.00 0.63 H new ATOM 0 HG11 VAL A 19 -5.533 6.084 8.203 1.00 0.80 H new ATOM 0 HG12 VAL A 19 -6.098 4.602 7.396 1.00 0.80 H new ATOM 0 HG13 VAL A 19 -4.622 5.417 6.827 1.00 0.80 H new ATOM 0 HG21 VAL A 19 -5.681 8.249 7.116 1.00 0.63 H new ATOM 0 HG22 VAL A 19 -4.795 7.662 5.689 1.00 0.63 H new ATOM 0 HG23 VAL A 19 -6.390 8.425 5.493 1.00 0.63 H new ATOM 268 N HIS A 20 -8.234 4.036 5.671 1.00 0.63 N ATOM 269 CA HIS A 20 -8.710 2.678 5.885 1.00 0.75 C ATOM 270 C HIS A 20 -9.244 2.066 4.586 1.00 0.75 C ATOM 271 O HIS A 20 -9.195 0.849 4.425 1.00 0.89 O ATOM 272 CB HIS A 20 -9.672 2.613 7.087 1.00 0.84 C ATOM 273 CG HIS A 20 -11.106 2.264 6.778 1.00 0.85 C ATOM 274 ND1 HIS A 20 -11.935 2.918 5.908 1.00 1.28 N flip ATOM 275 CD2 HIS A 20 -11.829 1.238 7.342 1.00 0.61 C flip ATOM 276 CE1 HIS A 20 -13.175 2.281 5.924 1.00 1.24 C flip ATOM 277 NE2 HIS A 20 -13.062 1.278 6.808 1.00 0.84 N flip ATOM 0 H HIS A 20 -8.828 4.761 6.074 1.00 0.63 H new ATOM 0 HA HIS A 20 -7.872 2.040 6.164 1.00 0.75 H new ATOM 0 HB2 HIS A 20 -9.286 1.879 7.794 1.00 0.84 H new ATOM 0 HB3 HIS A 20 -9.656 3.580 7.590 1.00 0.84 H new ATOM 0 HD2 HIS A 20 -11.472 0.532 8.077 1.00 0.61 H new ATOM 0 HE1 HIS A 20 -14.048 2.542 5.344 1.00 1.24 H new ATOM 0 HE2 HIS A 20 -13.814 0.630 7.044 1.00 0.84 H new ATOM 285 N LYS A 21 -9.718 2.888 3.643 1.00 0.69 N ATOM 286 CA LYS A 21 -10.108 2.444 2.307 1.00 0.77 C ATOM 287 C LYS A 21 -8.973 1.621 1.710 1.00 0.84 C ATOM 288 O LYS A 21 -9.212 0.594 1.079 1.00 1.15 O ATOM 289 CB LYS A 21 -10.435 3.650 1.411 1.00 0.73 C ATOM 290 CG LYS A 21 -11.573 3.432 0.401 1.00 0.97 C ATOM 291 CD LYS A 21 -11.233 2.388 -0.674 1.00 1.25 C ATOM 292 CE LYS A 21 -12.258 2.361 -1.822 1.00 1.63 C ATOM 293 NZ LYS A 21 -12.174 3.542 -2.711 1.00 3.13 N ATOM 0 H LYS A 21 -9.842 3.890 3.791 1.00 0.69 H new ATOM 0 HA LYS A 21 -11.005 1.829 2.374 1.00 0.77 H new ATOM 0 HB2 LYS A 21 -10.695 4.495 2.049 1.00 0.73 H new ATOM 0 HB3 LYS A 21 -9.535 3.929 0.864 1.00 0.73 H new ATOM 0 HG2 LYS A 21 -12.469 3.116 0.935 1.00 0.97 H new ATOM 0 HG3 LYS A 21 -11.808 4.380 -0.083 1.00 0.97 H new ATOM 0 HD2 LYS A 21 -10.244 2.600 -1.080 1.00 1.25 H new ATOM 0 HD3 LYS A 21 -11.184 1.401 -0.213 1.00 1.25 H new ATOM 0 HE2 LYS A 21 -12.107 1.458 -2.414 1.00 1.63 H new ATOM 0 HE3 LYS A 21 -13.262 2.302 -1.402 1.00 1.63 H new ATOM 0 HZ1 LYS A 21 -13.125 3.788 -3.053 1.00 3.13 H new ATOM 0 HZ2 LYS A 21 -11.777 4.346 -2.184 1.00 3.13 H new ATOM 0 HZ3 LYS A 21 -11.561 3.323 -3.522 1.00 3.13 H new ATOM 307 N ILE A 22 -7.737 2.071 1.933 1.00 0.59 N ATOM 308 CA ILE A 22 -6.567 1.311 1.556 1.00 0.53 C ATOM 309 C ILE A 22 -6.313 0.264 2.639 1.00 0.55 C ATOM 310 O ILE A 22 -6.500 -0.927 2.408 1.00 0.73 O ATOM 311 CB ILE A 22 -5.359 2.236 1.319 1.00 0.53 C ATOM 312 CG1 ILE A 22 -5.705 3.393 0.379 1.00 0.44 C ATOM 313 CG2 ILE A 22 -4.274 1.399 0.660 1.00 0.81 C ATOM 314 CD1 ILE A 22 -4.581 4.408 0.170 1.00 0.53 C ATOM 0 H ILE A 22 -7.531 2.966 2.377 1.00 0.59 H new ATOM 0 HA ILE A 22 -6.731 0.798 0.608 1.00 0.53 H new ATOM 0 HB ILE A 22 -5.042 2.658 2.273 1.00 0.53 H new ATOM 0 HG12 ILE A 22 -5.990 2.983 -0.590 1.00 0.44 H new ATOM 0 HG13 ILE A 22 -6.577 3.914 0.773 1.00 0.44 H new ATOM 0 HG21 ILE A 22 -3.398 2.020 0.475 1.00 0.81 H new ATOM 0 HG22 ILE A 22 -4.001 0.574 1.318 1.00 0.81 H new ATOM 0 HG23 ILE A 22 -4.644 1.002 -0.285 1.00 0.81 H new ATOM 0 HD11 ILE A 22 -4.919 5.190 -0.510 1.00 0.53 H new ATOM 0 HD12 ILE A 22 -4.309 4.852 1.128 1.00 0.53 H new ATOM 0 HD13 ILE A 22 -3.712 3.906 -0.257 1.00 0.53 H new ATOM 326 N GLU A 23 -5.906 0.715 3.825 1.00 0.46 N ATOM 327 CA GLU A 23 -5.397 -0.106 4.918 1.00 0.43 C ATOM 328 C GLU A 23 -6.277 -1.333 5.169 1.00 0.38 C ATOM 329 O GLU A 23 -5.812 -2.470 5.097 1.00 0.44 O ATOM 330 CB GLU A 23 -5.278 0.778 6.169 1.00 0.56 C ATOM 331 CG GLU A 23 -3.952 0.634 6.912 1.00 0.85 C ATOM 332 CD GLU A 23 -3.814 1.780 7.902 1.00 2.04 C ATOM 333 OE1 GLU A 23 -4.390 1.659 9.001 1.00 2.75 O ATOM 334 OE2 GLU A 23 -3.160 2.771 7.508 1.00 3.27 O ATOM 0 H GLU A 23 -5.924 1.708 4.058 1.00 0.46 H new ATOM 0 HA GLU A 23 -4.415 -0.497 4.652 1.00 0.43 H new ATOM 0 HB2 GLU A 23 -5.407 1.820 5.877 1.00 0.56 H new ATOM 0 HB3 GLU A 23 -6.092 0.535 6.851 1.00 0.56 H new ATOM 0 HG2 GLU A 23 -3.915 -0.322 7.435 1.00 0.85 H new ATOM 0 HG3 GLU A 23 -3.122 0.644 6.206 1.00 0.85 H new ATOM 341 N SER A 24 -7.565 -1.092 5.413 1.00 0.42 N ATOM 342 CA SER A 24 -8.535 -2.130 5.733 1.00 0.56 C ATOM 343 C SER A 24 -8.659 -3.108 4.563 1.00 0.63 C ATOM 344 O SER A 24 -8.807 -4.314 4.760 1.00 0.84 O ATOM 345 CB SER A 24 -9.892 -1.495 6.072 1.00 0.67 C ATOM 346 OG SER A 24 -10.707 -2.388 6.806 1.00 1.44 O ATOM 0 H SER A 24 -7.966 -0.154 5.393 1.00 0.42 H new ATOM 0 HA SER A 24 -8.194 -2.687 6.606 1.00 0.56 H new ATOM 0 HB2 SER A 24 -9.736 -0.584 6.649 1.00 0.67 H new ATOM 0 HB3 SER A 24 -10.401 -1.207 5.152 1.00 0.67 H new ATOM 0 HG SER A 24 -11.563 -1.957 7.009 1.00 1.44 H new ATOM 352 N SER A 25 -8.617 -2.577 3.337 1.00 0.56 N ATOM 353 CA SER A 25 -8.705 -3.374 2.127 1.00 0.67 C ATOM 354 C SER A 25 -7.412 -4.153 1.893 1.00 0.61 C ATOM 355 O SER A 25 -7.454 -5.196 1.252 1.00 0.74 O ATOM 356 CB SER A 25 -9.033 -2.480 0.930 1.00 0.78 C ATOM 357 OG SER A 25 -9.387 -3.278 -0.185 1.00 1.01 O ATOM 0 H SER A 25 -8.520 -1.576 3.164 1.00 0.56 H new ATOM 0 HA SER A 25 -9.510 -4.099 2.246 1.00 0.67 H new ATOM 0 HB2 SER A 25 -9.853 -1.807 1.181 1.00 0.78 H new ATOM 0 HB3 SER A 25 -8.173 -1.857 0.684 1.00 0.78 H new ATOM 0 HG SER A 25 -10.229 -2.953 -0.566 1.00 1.01 H new ATOM 363 N LEU A 26 -6.276 -3.652 2.375 1.00 0.52 N ATOM 364 CA LEU A 26 -4.997 -4.341 2.307 1.00 0.53 C ATOM 365 C LEU A 26 -4.962 -5.488 3.312 1.00 0.53 C ATOM 366 O LEU A 26 -4.521 -6.585 2.969 1.00 0.60 O ATOM 367 CB LEU A 26 -3.834 -3.365 2.530 1.00 0.64 C ATOM 368 CG LEU A 26 -3.165 -2.901 1.228 1.00 0.72 C ATOM 369 CD1 LEU A 26 -2.342 -4.022 0.586 1.00 1.77 C ATOM 370 CD2 LEU A 26 -4.153 -2.321 0.207 1.00 1.96 C ATOM 0 H LEU A 26 -6.222 -2.741 2.830 1.00 0.52 H new ATOM 0 HA LEU A 26 -4.881 -4.761 1.308 1.00 0.53 H new ATOM 0 HB2 LEU A 26 -4.201 -2.493 3.071 1.00 0.64 H new ATOM 0 HB3 LEU A 26 -3.086 -3.842 3.163 1.00 0.64 H new ATOM 0 HG LEU A 26 -2.496 -2.091 1.520 1.00 0.72 H new ATOM 0 HD11 LEU A 26 -1.884 -3.656 -0.333 1.00 1.77 H new ATOM 0 HD12 LEU A 26 -1.563 -4.343 1.277 1.00 1.77 H new ATOM 0 HD13 LEU A 26 -2.993 -4.865 0.356 1.00 1.77 H new ATOM 0 HD21 LEU A 26 -3.612 -2.013 -0.688 1.00 1.96 H new ATOM 0 HD22 LEU A 26 -4.890 -3.079 -0.057 1.00 1.96 H new ATOM 0 HD23 LEU A 26 -4.659 -1.458 0.640 1.00 1.96 H new ATOM 382 N THR A 27 -5.424 -5.253 4.545 1.00 0.53 N ATOM 383 CA THR A 27 -5.474 -6.270 5.586 1.00 0.61 C ATOM 384 C THR A 27 -6.458 -7.383 5.199 1.00 0.72 C ATOM 385 O THR A 27 -7.600 -7.389 5.651 1.00 1.78 O ATOM 386 CB THR A 27 -5.849 -5.617 6.922 1.00 0.70 C ATOM 387 OG1 THR A 27 -6.953 -4.759 6.744 1.00 0.75 O ATOM 388 CG2 THR A 27 -4.685 -4.790 7.476 1.00 0.78 C ATOM 0 H THR A 27 -5.775 -4.343 4.845 1.00 0.53 H new ATOM 0 HA THR A 27 -4.492 -6.730 5.697 1.00 0.61 H new ATOM 0 HB THR A 27 -6.093 -6.415 7.624 1.00 0.70 H new ATOM 0 HG1 THR A 27 -7.423 -4.998 5.918 1.00 0.75 H new ATOM 0 HG21 THR A 27 -4.978 -4.338 8.424 1.00 0.78 H new ATOM 0 HG22 THR A 27 -3.822 -5.437 7.634 1.00 0.78 H new ATOM 0 HG23 THR A 27 -4.425 -4.006 6.765 1.00 0.78 H new ATOM 396 N LYS A 28 -5.989 -8.299 4.349 1.00 1.11 N ATOM 397 CA LYS A 28 -6.701 -9.405 3.710 1.00 1.20 C ATOM 398 C LYS A 28 -5.887 -10.001 2.550 1.00 1.06 C ATOM 399 O LYS A 28 -6.087 -11.171 2.228 1.00 1.26 O ATOM 400 CB LYS A 28 -8.111 -9.024 3.221 1.00 1.35 C ATOM 401 CG LYS A 28 -8.100 -7.815 2.274 1.00 1.25 C ATOM 402 CD LYS A 28 -8.541 -8.145 0.839 1.00 1.73 C ATOM 403 CE LYS A 28 -10.063 -8.076 0.658 1.00 1.86 C ATOM 404 NZ LYS A 28 -10.783 -8.966 1.588 1.00 3.69 N ATOM 0 H LYS A 28 -5.009 -8.282 4.065 1.00 1.11 H new ATOM 0 HA LYS A 28 -6.825 -10.159 4.487 1.00 1.20 H new ATOM 0 HB2 LYS A 28 -8.557 -9.877 2.710 1.00 1.35 H new ATOM 0 HB3 LYS A 28 -8.742 -8.802 4.081 1.00 1.35 H new ATOM 0 HG2 LYS A 28 -8.756 -7.044 2.677 1.00 1.25 H new ATOM 0 HG3 LYS A 28 -7.094 -7.396 2.247 1.00 1.25 H new ATOM 0 HD2 LYS A 28 -8.065 -7.450 0.148 1.00 1.73 H new ATOM 0 HD3 LYS A 28 -8.193 -9.144 0.577 1.00 1.73 H new ATOM 0 HE2 LYS A 28 -10.398 -7.050 0.810 1.00 1.86 H new ATOM 0 HE3 LYS A 28 -10.316 -8.346 -0.367 1.00 1.86 H new ATOM 0 HZ1 LYS A 28 -11.789 -9.000 1.327 1.00 3.69 H new ATOM 0 HZ2 LYS A 28 -10.379 -9.923 1.535 1.00 3.69 H new ATOM 0 HZ3 LYS A 28 -10.689 -8.604 2.558 1.00 3.69 H new ATOM 418 N HIS A 29 -4.993 -9.233 1.907 1.00 0.90 N ATOM 419 CA HIS A 29 -4.098 -9.758 0.875 1.00 1.07 C ATOM 420 C HIS A 29 -3.102 -10.747 1.486 1.00 1.24 C ATOM 421 O HIS A 29 -1.945 -10.403 1.691 1.00 2.22 O ATOM 422 CB HIS A 29 -3.362 -8.604 0.172 1.00 1.18 C ATOM 423 CG HIS A 29 -4.235 -7.826 -0.761 1.00 0.81 C ATOM 424 ND1 HIS A 29 -4.168 -7.821 -2.132 1.00 1.38 N ATOM 425 CD2 HIS A 29 -5.260 -7.011 -0.386 1.00 0.80 C ATOM 426 CE1 HIS A 29 -5.170 -7.047 -2.574 1.00 1.83 C ATOM 427 NE2 HIS A 29 -5.870 -6.530 -1.546 1.00 1.56 N ATOM 0 H HIS A 29 -4.874 -8.237 2.090 1.00 0.90 H new ATOM 0 HA HIS A 29 -4.692 -10.289 0.131 1.00 1.07 H new ATOM 0 HB2 HIS A 29 -2.955 -7.929 0.925 1.00 1.18 H new ATOM 0 HB3 HIS A 29 -2.516 -9.007 -0.385 1.00 1.18 H new ATOM 0 HD1 HIS A 29 -3.484 -8.314 -2.707 1.00 1.38 H new ATOM 0 HD2 HIS A 29 -5.549 -6.778 0.628 1.00 0.80 H new ATOM 0 HE1 HIS A 29 -5.387 -6.863 -3.616 1.00 1.83 H new ATOM 435 N ARG A 30 -3.558 -11.967 1.785 1.00 1.09 N ATOM 436 CA ARG A 30 -2.784 -13.066 2.352 1.00 1.19 C ATOM 437 C ARG A 30 -1.404 -13.165 1.688 1.00 1.31 C ATOM 438 O ARG A 30 -1.278 -13.732 0.604 1.00 2.67 O ATOM 439 CB ARG A 30 -3.599 -14.357 2.184 1.00 1.62 C ATOM 440 CG ARG A 30 -2.948 -15.570 2.859 1.00 2.59 C ATOM 441 CD ARG A 30 -3.843 -16.801 2.668 1.00 2.97 C ATOM 442 NE ARG A 30 -3.258 -17.993 3.302 1.00 3.92 N ATOM 443 CZ ARG A 30 -3.821 -19.212 3.301 1.00 4.57 C ATOM 444 NH1 ARG A 30 -4.994 -19.402 2.685 1.00 4.68 N ATOM 445 NH2 ARG A 30 -3.213 -20.234 3.915 1.00 5.73 N ATOM 0 H ARG A 30 -4.532 -12.225 1.628 1.00 1.09 H new ATOM 0 HA ARG A 30 -2.600 -12.893 3.412 1.00 1.19 H new ATOM 0 HB2 ARG A 30 -4.595 -14.208 2.601 1.00 1.62 H new ATOM 0 HB3 ARG A 30 -3.726 -14.564 1.121 1.00 1.62 H new ATOM 0 HG2 ARG A 30 -1.963 -15.753 2.430 1.00 2.59 H new ATOM 0 HG3 ARG A 30 -2.802 -15.374 3.921 1.00 2.59 H new ATOM 0 HD2 ARG A 30 -4.827 -16.607 3.094 1.00 2.97 H new ATOM 0 HD3 ARG A 30 -3.987 -16.987 1.604 1.00 2.97 H new ATOM 0 HE ARG A 30 -2.361 -17.886 3.776 1.00 3.92 H new ATOM 0 HH11 ARG A 30 -5.457 -18.622 2.218 1.00 4.68 H new ATOM 0 HH12 ARG A 30 -5.425 -20.327 2.682 1.00 4.68 H new ATOM 0 HH21 ARG A 30 -2.320 -20.088 4.385 1.00 5.73 H new ATOM 0 HH22 ARG A 30 -3.643 -21.159 3.913 1.00 5.73 H new ATOM 459 N GLY A 31 -0.381 -12.598 2.332 1.00 0.85 N ATOM 460 CA GLY A 31 0.907 -12.338 1.707 1.00 0.98 C ATOM 461 C GLY A 31 1.526 -11.088 2.324 1.00 1.10 C ATOM 462 O GLY A 31 2.722 -11.065 2.625 1.00 1.48 O ATOM 0 H GLY A 31 -0.429 -12.306 3.308 1.00 0.85 H new ATOM 0 HA2 GLY A 31 1.570 -13.192 1.846 1.00 0.98 H new ATOM 0 HA3 GLY A 31 0.782 -12.203 0.633 1.00 0.98 H new ATOM 466 N ILE A 32 0.694 -10.066 2.563 1.00 1.03 N ATOM 467 CA ILE A 32 0.992 -9.049 3.556 1.00 1.00 C ATOM 468 C ILE A 32 0.800 -9.644 4.947 1.00 1.05 C ATOM 469 O ILE A 32 0.040 -10.599 5.118 1.00 1.58 O ATOM 470 CB ILE A 32 0.245 -7.708 3.327 1.00 1.26 C ATOM 471 CG1 ILE A 32 -0.987 -7.406 4.199 1.00 1.41 C ATOM 472 CG2 ILE A 32 -0.076 -7.435 1.852 1.00 3.04 C ATOM 473 CD1 ILE A 32 -2.151 -8.377 4.012 1.00 3.22 C ATOM 0 H ILE A 32 -0.192 -9.929 2.076 1.00 1.03 H new ATOM 0 HA ILE A 32 2.037 -8.758 3.452 1.00 1.00 H new ATOM 0 HB ILE A 32 1.001 -7.007 3.681 1.00 1.26 H new ATOM 0 HG12 ILE A 32 -0.686 -7.417 5.247 1.00 1.41 H new ATOM 0 HG13 ILE A 32 -1.334 -6.397 3.978 1.00 1.41 H new ATOM 0 HG21 ILE A 32 -0.598 -6.482 1.764 1.00 3.04 H new ATOM 0 HG22 ILE A 32 0.851 -7.396 1.279 1.00 3.04 H new ATOM 0 HG23 ILE A 32 -0.709 -8.233 1.464 1.00 3.04 H new ATOM 0 HD11 ILE A 32 -2.974 -8.088 4.665 1.00 3.22 H new ATOM 0 HD12 ILE A 32 -2.484 -8.350 2.974 1.00 3.22 H new ATOM 0 HD13 ILE A 32 -1.826 -9.387 4.263 1.00 3.22 H new ATOM 485 N LEU A 33 1.492 -9.074 5.932 1.00 0.76 N ATOM 486 CA LEU A 33 1.218 -9.287 7.346 1.00 0.90 C ATOM 487 C LEU A 33 0.659 -8.014 7.990 1.00 0.83 C ATOM 488 O LEU A 33 -0.019 -8.102 9.011 1.00 0.95 O ATOM 489 CB LEU A 33 2.463 -9.807 8.082 1.00 1.24 C ATOM 490 CG LEU A 33 3.696 -8.896 7.950 1.00 1.62 C ATOM 491 CD1 LEU A 33 4.428 -8.804 9.292 1.00 2.52 C ATOM 492 CD2 LEU A 33 4.653 -9.421 6.872 1.00 2.40 C ATOM 0 H LEU A 33 2.273 -8.440 5.763 1.00 0.76 H new ATOM 0 HA LEU A 33 0.453 -10.059 7.433 1.00 0.90 H new ATOM 0 HB2 LEU A 33 2.224 -9.926 9.139 1.00 1.24 H new ATOM 0 HB3 LEU A 33 2.712 -10.796 7.698 1.00 1.24 H new ATOM 0 HG LEU A 33 3.355 -7.904 7.655 1.00 1.62 H new ATOM 0 HD11 LEU A 33 5.299 -8.157 9.188 1.00 2.52 H new ATOM 0 HD12 LEU A 33 3.757 -8.391 10.045 1.00 2.52 H new ATOM 0 HD13 LEU A 33 4.750 -9.799 9.600 1.00 2.52 H new ATOM 0 HD21 LEU A 33 5.516 -8.760 6.798 1.00 2.40 H new ATOM 0 HD22 LEU A 33 4.986 -10.424 7.138 1.00 2.40 H new ATOM 0 HD23 LEU A 33 4.137 -9.453 5.912 1.00 2.40 H new ATOM 504 N TYR A 34 0.934 -6.831 7.422 1.00 0.72 N ATOM 505 CA TYR A 34 0.566 -5.561 8.025 1.00 0.68 C ATOM 506 C TYR A 34 0.545 -4.476 6.946 1.00 0.64 C ATOM 507 O TYR A 34 1.244 -4.598 5.938 1.00 0.90 O ATOM 508 CB TYR A 34 1.589 -5.244 9.124 1.00 0.75 C ATOM 509 CG TYR A 34 1.340 -3.965 9.887 1.00 0.78 C ATOM 510 CD1 TYR A 34 1.910 -2.765 9.427 1.00 1.63 C ATOM 511 CD2 TYR A 34 0.567 -3.971 11.062 1.00 1.96 C ATOM 512 CE1 TYR A 34 1.740 -1.584 10.161 1.00 1.63 C ATOM 513 CE2 TYR A 34 0.352 -2.772 11.765 1.00 2.04 C ATOM 514 CZ TYR A 34 0.905 -1.572 11.290 1.00 0.96 C ATOM 515 OH TYR A 34 0.625 -0.397 11.916 1.00 1.13 O ATOM 0 H TYR A 34 1.419 -6.738 6.530 1.00 0.72 H new ATOM 0 HA TYR A 34 -0.429 -5.607 8.468 1.00 0.68 H new ATOM 0 HB2 TYR A 34 1.606 -6.073 9.832 1.00 0.75 H new ATOM 0 HB3 TYR A 34 2.579 -5.191 8.672 1.00 0.75 H new ATOM 0 HD1 TYR A 34 2.478 -2.754 8.509 1.00 1.63 H new ATOM 0 HD2 TYR A 34 0.139 -4.894 11.424 1.00 1.96 H new ATOM 0 HE1 TYR A 34 2.251 -0.682 9.858 1.00 1.63 H new ATOM 0 HE2 TYR A 34 -0.238 -2.774 12.670 1.00 2.04 H new ATOM 0 HH TYR A 34 0.509 0.310 11.248 1.00 1.13 H new ATOM 525 N CYS A 35 -0.233 -3.412 7.170 1.00 0.57 N ATOM 526 CA CYS A 35 -0.284 -2.217 6.335 1.00 0.55 C ATOM 527 C CYS A 35 -0.299 -1.001 7.253 1.00 0.60 C ATOM 528 O CYS A 35 -0.865 -1.081 8.344 1.00 0.89 O ATOM 529 CB CYS A 35 -1.564 -2.214 5.491 1.00 0.62 C ATOM 530 SG CYS A 35 -1.548 -0.789 4.384 1.00 2.05 S ATOM 0 H CYS A 35 -0.866 -3.362 7.968 1.00 0.57 H new ATOM 0 HA CYS A 35 0.579 -2.197 5.669 1.00 0.55 H new ATOM 0 HB2 CYS A 35 -1.634 -3.136 4.914 1.00 0.62 H new ATOM 0 HB3 CYS A 35 -2.440 -2.176 6.139 1.00 0.62 H new ATOM 0 HG CYS A 35 -0.323 -0.392 4.205 1.00 2.05 H new ATOM 536 N SER A 36 0.286 0.121 6.829 1.00 0.45 N ATOM 537 CA SER A 36 -0.170 1.424 7.290 1.00 0.63 C ATOM 538 C SER A 36 -0.003 2.426 6.157 1.00 0.56 C ATOM 539 O SER A 36 1.070 2.478 5.552 1.00 0.68 O ATOM 540 CB SER A 36 0.563 1.902 8.547 1.00 1.01 C ATOM 541 OG SER A 36 0.342 1.016 9.624 1.00 1.78 O ATOM 0 H SER A 36 1.068 0.150 6.174 1.00 0.45 H new ATOM 0 HA SER A 36 -1.220 1.336 7.570 1.00 0.63 H new ATOM 0 HB2 SER A 36 1.631 1.976 8.344 1.00 1.01 H new ATOM 0 HB3 SER A 36 0.220 2.901 8.816 1.00 1.01 H new ATOM 0 HG SER A 36 0.727 0.140 9.411 1.00 1.78 H new ATOM 547 N VAL A 37 -1.039 3.214 5.871 1.00 0.51 N ATOM 548 CA VAL A 37 -0.968 4.306 4.920 1.00 0.50 C ATOM 549 C VAL A 37 -1.092 5.644 5.650 1.00 0.55 C ATOM 550 O VAL A 37 -1.513 5.692 6.804 1.00 0.58 O ATOM 551 CB VAL A 37 -2.035 4.099 3.835 1.00 0.62 C ATOM 552 CG1 VAL A 37 -2.068 2.658 3.314 1.00 1.69 C ATOM 553 CG2 VAL A 37 -3.438 4.375 4.363 1.00 1.65 C ATOM 0 H VAL A 37 -1.957 3.105 6.301 1.00 0.51 H new ATOM 0 HA VAL A 37 -0.000 4.321 4.419 1.00 0.50 H new ATOM 0 HB VAL A 37 -1.760 4.794 3.042 1.00 0.62 H new ATOM 0 HG11 VAL A 37 -2.839 2.565 2.549 1.00 1.69 H new ATOM 0 HG12 VAL A 37 -1.099 2.404 2.885 1.00 1.69 H new ATOM 0 HG13 VAL A 37 -2.290 1.979 4.137 1.00 1.69 H new ATOM 0 HG21 VAL A 37 -4.164 4.218 3.566 1.00 1.65 H new ATOM 0 HG22 VAL A 37 -3.655 3.699 5.190 1.00 1.65 H new ATOM 0 HG23 VAL A 37 -3.499 5.406 4.711 1.00 1.65 H new ATOM 563 N ALA A 38 -0.720 6.744 4.991 1.00 0.77 N ATOM 564 CA ALA A 38 -0.840 8.071 5.569 1.00 0.84 C ATOM 565 C ALA A 38 -0.870 9.144 4.489 1.00 0.77 C ATOM 566 O ALA A 38 -0.079 9.123 3.544 1.00 0.71 O ATOM 567 CB ALA A 38 0.311 8.346 6.533 1.00 0.89 C ATOM 0 H ALA A 38 -0.330 6.733 4.048 1.00 0.77 H new ATOM 0 HA ALA A 38 -1.782 8.104 6.117 1.00 0.84 H new ATOM 0 HB1 ALA A 38 0.202 9.345 6.955 1.00 0.89 H new ATOM 0 HB2 ALA A 38 0.297 7.610 7.336 1.00 0.89 H new ATOM 0 HB3 ALA A 38 1.258 8.280 5.997 1.00 0.89 H new ATOM 573 N LEU A 39 -1.774 10.104 4.684 1.00 0.82 N ATOM 574 CA LEU A 39 -1.981 11.245 3.805 1.00 0.79 C ATOM 575 C LEU A 39 -0.844 12.256 3.933 1.00 0.68 C ATOM 576 O LEU A 39 -0.356 12.756 2.925 1.00 0.72 O ATOM 577 CB LEU A 39 -3.364 11.865 4.064 1.00 0.98 C ATOM 578 CG LEU A 39 -3.594 12.405 5.490 1.00 0.84 C ATOM 579 CD1 LEU A 39 -3.426 13.930 5.538 1.00 1.42 C ATOM 580 CD2 LEU A 39 -5.013 12.059 5.954 1.00 1.20 C ATOM 0 H LEU A 39 -2.402 10.105 5.488 1.00 0.82 H new ATOM 0 HA LEU A 39 -1.966 10.905 2.770 1.00 0.79 H new ATOM 0 HB2 LEU A 39 -3.515 12.681 3.357 1.00 0.98 H new ATOM 0 HB3 LEU A 39 -4.125 11.114 3.852 1.00 0.98 H new ATOM 0 HG LEU A 39 -2.855 11.943 6.144 1.00 0.84 H new ATOM 0 HD11 LEU A 39 -3.594 14.283 6.556 1.00 1.42 H new ATOM 0 HD12 LEU A 39 -2.416 14.195 5.224 1.00 1.42 H new ATOM 0 HD13 LEU A 39 -4.148 14.397 4.868 1.00 1.42 H new ATOM 0 HD21 LEU A 39 -5.170 12.443 6.962 1.00 1.20 H new ATOM 0 HD22 LEU A 39 -5.738 12.511 5.277 1.00 1.20 H new ATOM 0 HD23 LEU A 39 -5.142 10.977 5.954 1.00 1.20 H new ATOM 592 N ALA A 40 -0.372 12.520 5.156 1.00 0.69 N ATOM 593 CA ALA A 40 0.583 13.589 5.428 1.00 0.78 C ATOM 594 C ALA A 40 1.904 13.354 4.699 1.00 0.77 C ATOM 595 O ALA A 40 2.627 14.297 4.393 1.00 1.09 O ATOM 596 CB ALA A 40 0.810 13.692 6.938 1.00 0.96 C ATOM 0 H ALA A 40 -0.645 11.993 5.986 1.00 0.69 H new ATOM 0 HA ALA A 40 0.172 14.528 5.058 1.00 0.78 H new ATOM 0 HB1 ALA A 40 1.523 14.490 7.145 1.00 0.96 H new ATOM 0 HB2 ALA A 40 -0.135 13.913 7.434 1.00 0.96 H new ATOM 0 HB3 ALA A 40 1.204 12.747 7.312 1.00 0.96 H new ATOM 602 N THR A 41 2.214 12.081 4.446 1.00 0.75 N ATOM 603 CA THR A 41 3.399 11.641 3.740 1.00 0.75 C ATOM 604 C THR A 41 3.018 10.966 2.414 1.00 0.65 C ATOM 605 O THR A 41 3.898 10.427 1.745 1.00 0.74 O ATOM 606 CB THR A 41 4.202 10.751 4.700 1.00 0.84 C ATOM 607 OG1 THR A 41 5.325 10.168 4.067 1.00 2.15 O ATOM 608 CG2 THR A 41 3.339 9.671 5.359 1.00 1.95 C ATOM 0 H THR A 41 1.619 11.307 4.742 1.00 0.75 H new ATOM 0 HA THR A 41 4.035 12.477 3.448 1.00 0.75 H new ATOM 0 HB THR A 41 4.562 11.412 5.489 1.00 0.84 H new ATOM 0 HG1 THR A 41 5.149 10.077 3.107 1.00 2.15 H new ATOM 0 HG21 THR A 41 3.956 9.070 6.028 1.00 1.95 H new ATOM 0 HG22 THR A 41 2.539 10.143 5.929 1.00 1.95 H new ATOM 0 HG23 THR A 41 2.908 9.030 4.590 1.00 1.95 H new ATOM 616 N ASN A 42 1.731 10.999 2.040 1.00 0.64 N ATOM 617 CA ASN A 42 1.207 10.561 0.752 1.00 0.70 C ATOM 618 C ASN A 42 1.681 9.159 0.402 1.00 0.70 C ATOM 619 O ASN A 42 2.105 8.931 -0.729 1.00 0.80 O ATOM 620 CB ASN A 42 1.605 11.548 -0.359 1.00 0.86 C ATOM 621 CG ASN A 42 1.052 12.944 -0.129 1.00 1.56 C ATOM 622 OD1 ASN A 42 1.790 13.871 0.188 1.00 2.86 O ATOM 623 ND2 ASN A 42 -0.251 13.114 -0.310 1.00 2.32 N ATOM 0 H ASN A 42 1.000 11.348 2.659 1.00 0.64 H new ATOM 0 HA ASN A 42 0.120 10.538 0.832 1.00 0.70 H new ATOM 0 HB2 ASN A 42 2.692 11.598 -0.422 1.00 0.86 H new ATOM 0 HB3 ASN A 42 1.247 11.173 -1.318 1.00 0.86 H new ATOM 0 HD21 ASN A 42 -0.667 14.037 -0.186 1.00 2.32 H new ATOM 0 HD22 ASN A 42 -0.837 12.322 -0.573 1.00 2.32 H new ATOM 630 N LYS A 43 1.627 8.216 1.345 1.00 0.78 N ATOM 631 CA LYS A 43 2.176 6.887 1.099 1.00 0.99 C ATOM 632 C LYS A 43 1.345 5.768 1.700 1.00 0.85 C ATOM 633 O LYS A 43 0.547 5.987 2.609 1.00 0.96 O ATOM 634 CB LYS A 43 3.640 6.785 1.557 1.00 1.28 C ATOM 635 CG LYS A 43 3.787 7.138 3.041 1.00 1.77 C ATOM 636 CD LYS A 43 5.036 6.535 3.688 1.00 1.47 C ATOM 637 CE LYS A 43 6.320 6.990 2.980 1.00 1.09 C ATOM 638 NZ LYS A 43 7.508 6.637 3.779 1.00 1.53 N ATOM 0 H LYS A 43 1.216 8.347 2.269 1.00 0.78 H new ATOM 0 HA LYS A 43 2.140 6.752 0.018 1.00 0.99 H new ATOM 0 HB2 LYS A 43 4.007 5.774 1.384 1.00 1.28 H new ATOM 0 HB3 LYS A 43 4.258 7.455 0.959 1.00 1.28 H new ATOM 0 HG2 LYS A 43 3.819 8.222 3.148 1.00 1.77 H new ATOM 0 HG3 LYS A 43 2.905 6.791 3.579 1.00 1.77 H new ATOM 0 HD2 LYS A 43 5.078 6.825 4.738 1.00 1.47 H new ATOM 0 HD3 LYS A 43 4.971 5.447 3.660 1.00 1.47 H new ATOM 0 HE2 LYS A 43 6.384 6.523 1.997 1.00 1.09 H new ATOM 0 HE3 LYS A 43 6.290 8.068 2.819 1.00 1.09 H new ATOM 0 HZ1 LYS A 43 8.270 6.320 3.146 1.00 1.53 H new ATOM 0 HZ2 LYS A 43 7.826 7.470 4.315 1.00 1.53 H new ATOM 0 HZ3 LYS A 43 7.267 5.872 4.440 1.00 1.53 H new ATOM 652 N ALA A 44 1.601 4.566 1.187 1.00 0.71 N ATOM 653 CA ALA A 44 1.172 3.296 1.721 1.00 0.73 C ATOM 654 C ALA A 44 2.428 2.472 1.965 1.00 0.69 C ATOM 655 O ALA A 44 3.176 2.224 1.017 1.00 0.74 O ATOM 656 CB ALA A 44 0.235 2.612 0.720 1.00 0.80 C ATOM 0 H ALA A 44 2.149 4.458 0.333 1.00 0.71 H new ATOM 0 HA ALA A 44 0.620 3.412 2.654 1.00 0.73 H new ATOM 0 HB1 ALA A 44 -0.090 1.652 1.123 1.00 0.80 H new ATOM 0 HB2 ALA A 44 -0.635 3.245 0.545 1.00 0.80 H new ATOM 0 HB3 ALA A 44 0.762 2.451 -0.220 1.00 0.80 H new ATOM 662 N HIS A 45 2.662 2.055 3.216 1.00 0.68 N ATOM 663 CA HIS A 45 3.585 0.968 3.484 1.00 0.69 C ATOM 664 C HIS A 45 2.764 -0.299 3.659 1.00 0.64 C ATOM 665 O HIS A 45 1.739 -0.303 4.345 1.00 0.62 O ATOM 666 CB HIS A 45 4.541 1.254 4.651 1.00 0.79 C ATOM 667 CG HIS A 45 4.125 0.826 6.038 1.00 0.85 C ATOM 668 ND1 HIS A 45 4.258 1.613 7.157 1.00 1.13 N ATOM 669 CD2 HIS A 45 3.972 -0.470 6.471 1.00 0.84 C ATOM 670 CE1 HIS A 45 4.174 0.812 8.231 1.00 1.26 C ATOM 671 NE2 HIS A 45 4.019 -0.474 7.870 1.00 1.07 N ATOM 0 H HIS A 45 2.224 2.456 4.046 1.00 0.68 H new ATOM 0 HA HIS A 45 4.262 0.843 2.639 1.00 0.69 H new ATOM 0 HB2 HIS A 45 5.493 0.773 4.426 1.00 0.79 H new ATOM 0 HB3 HIS A 45 4.724 2.328 4.675 1.00 0.79 H new ATOM 0 HD1 HIS A 45 4.396 2.624 7.169 1.00 1.13 H new ATOM 0 HD2 HIS A 45 3.838 -1.336 5.840 1.00 0.84 H new ATOM 0 HE1 HIS A 45 4.224 1.156 9.253 1.00 1.26 H new ATOM 679 N ILE A 46 3.232 -1.371 3.033 1.00 0.65 N ATOM 680 CA ILE A 46 2.755 -2.713 3.260 1.00 0.54 C ATOM 681 C ILE A 46 3.984 -3.469 3.758 1.00 0.50 C ATOM 682 O ILE A 46 5.067 -3.291 3.202 1.00 0.65 O ATOM 683 CB ILE A 46 2.193 -3.304 1.956 1.00 0.66 C ATOM 684 CG1 ILE A 46 0.996 -2.538 1.360 1.00 0.85 C ATOM 685 CG2 ILE A 46 1.690 -4.720 2.242 1.00 0.80 C ATOM 686 CD1 ILE A 46 1.346 -1.226 0.651 1.00 1.04 C ATOM 0 H ILE A 46 3.975 -1.321 2.335 1.00 0.65 H new ATOM 0 HA ILE A 46 1.938 -2.767 3.980 1.00 0.54 H new ATOM 0 HB ILE A 46 3.012 -3.255 1.239 1.00 0.66 H new ATOM 0 HG12 ILE A 46 0.485 -3.190 0.651 1.00 0.85 H new ATOM 0 HG13 ILE A 46 0.289 -2.322 2.161 1.00 0.85 H new ATOM 0 HG21 ILE A 46 1.287 -5.155 1.327 1.00 0.80 H new ATOM 0 HG22 ILE A 46 2.516 -5.333 2.603 1.00 0.80 H new ATOM 0 HG23 ILE A 46 0.908 -4.682 3.000 1.00 0.80 H new ATOM 0 HD11 ILE A 46 0.435 -0.765 0.268 1.00 1.04 H new ATOM 0 HD12 ILE A 46 1.826 -0.548 1.357 1.00 1.04 H new ATOM 0 HD13 ILE A 46 2.026 -1.430 -0.177 1.00 1.04 H new ATOM 698 N LYS A 47 3.829 -4.283 4.802 1.00 0.44 N ATOM 699 CA LYS A 47 4.811 -5.284 5.178 1.00 0.53 C ATOM 700 C LYS A 47 4.327 -6.597 4.580 1.00 0.56 C ATOM 701 O LYS A 47 3.271 -7.092 4.983 1.00 0.72 O ATOM 702 CB LYS A 47 4.920 -5.402 6.697 1.00 0.62 C ATOM 703 CG LYS A 47 5.294 -4.075 7.361 1.00 0.70 C ATOM 704 CD LYS A 47 5.708 -4.363 8.808 1.00 1.08 C ATOM 705 CE LYS A 47 6.163 -3.100 9.554 1.00 1.50 C ATOM 706 NZ LYS A 47 5.067 -2.132 9.771 1.00 3.48 N ATOM 0 H LYS A 47 3.011 -4.261 5.411 1.00 0.44 H new ATOM 0 HA LYS A 47 5.801 -5.015 4.811 1.00 0.53 H new ATOM 0 HB2 LYS A 47 3.970 -5.752 7.100 1.00 0.62 H new ATOM 0 HB3 LYS A 47 5.668 -6.154 6.947 1.00 0.62 H new ATOM 0 HG2 LYS A 47 6.110 -3.596 6.820 1.00 0.70 H new ATOM 0 HG3 LYS A 47 4.449 -3.387 7.337 1.00 0.70 H new ATOM 0 HD2 LYS A 47 4.869 -4.812 9.340 1.00 1.08 H new ATOM 0 HD3 LYS A 47 6.516 -5.094 8.812 1.00 1.08 H new ATOM 0 HE2 LYS A 47 6.584 -3.386 10.518 1.00 1.50 H new ATOM 0 HE3 LYS A 47 6.960 -2.618 8.988 1.00 1.50 H new ATOM 0 HZ1 LYS A 47 5.294 -1.528 10.587 1.00 3.48 H new ATOM 0 HZ2 LYS A 47 4.953 -1.540 8.923 1.00 3.48 H new ATOM 0 HZ3 LYS A 47 4.182 -2.646 9.956 1.00 3.48 H new ATOM 720 N TYR A 48 5.052 -7.124 3.594 1.00 0.72 N ATOM 721 CA TYR A 48 4.657 -8.320 2.876 1.00 0.77 C ATOM 722 C TYR A 48 5.882 -9.061 2.391 1.00 0.94 C ATOM 723 O TYR A 48 6.949 -8.463 2.277 1.00 1.06 O ATOM 724 CB TYR A 48 3.761 -7.959 1.682 1.00 0.65 C ATOM 725 CG TYR A 48 4.420 -7.150 0.577 1.00 0.64 C ATOM 726 CD1 TYR A 48 4.643 -5.774 0.753 1.00 2.09 C ATOM 727 CD2 TYR A 48 4.684 -7.740 -0.673 1.00 1.75 C ATOM 728 CE1 TYR A 48 5.031 -4.972 -0.330 1.00 2.36 C ATOM 729 CE2 TYR A 48 5.121 -6.945 -1.746 1.00 1.79 C ATOM 730 CZ TYR A 48 5.270 -5.560 -1.581 1.00 1.36 C ATOM 731 OH TYR A 48 5.613 -4.785 -2.647 1.00 1.95 O ATOM 0 H TYR A 48 5.935 -6.725 3.274 1.00 0.72 H new ATOM 0 HA TYR A 48 4.095 -8.961 3.555 1.00 0.77 H new ATOM 0 HB2 TYR A 48 3.376 -8.882 1.249 1.00 0.65 H new ATOM 0 HB3 TYR A 48 2.903 -7.399 2.053 1.00 0.65 H new ATOM 0 HD1 TYR A 48 4.515 -5.331 1.729 1.00 2.09 H new ATOM 0 HD2 TYR A 48 4.551 -8.803 -0.808 1.00 1.75 H new ATOM 0 HE1 TYR A 48 5.145 -3.906 -0.201 1.00 2.36 H new ATOM 0 HE2 TYR A 48 5.343 -7.401 -2.700 1.00 1.79 H new ATOM 0 HH TYR A 48 6.160 -5.308 -3.269 1.00 1.95 H new ATOM 741 N ASP A 49 5.712 -10.343 2.074 1.00 1.06 N ATOM 742 CA ASP A 49 6.754 -11.094 1.392 1.00 1.25 C ATOM 743 C ASP A 49 6.579 -10.904 -0.120 1.00 1.09 C ATOM 744 O ASP A 49 5.576 -11.353 -0.680 1.00 1.05 O ATOM 745 CB ASP A 49 6.704 -12.559 1.814 1.00 1.59 C ATOM 746 CG ASP A 49 7.714 -13.414 1.062 1.00 2.95 C ATOM 747 OD1 ASP A 49 8.449 -12.891 0.190 1.00 4.42 O ATOM 748 OD2 ASP A 49 7.845 -14.605 1.415 1.00 3.45 O ATOM 0 H ASP A 49 4.867 -10.877 2.278 1.00 1.06 H new ATOM 0 HA ASP A 49 7.743 -10.727 1.667 1.00 1.25 H new ATOM 0 HB2 ASP A 49 6.895 -12.633 2.885 1.00 1.59 H new ATOM 0 HB3 ASP A 49 5.701 -12.950 1.642 1.00 1.59 H new ATOM 753 N PRO A 50 7.510 -10.220 -0.802 1.00 1.14 N ATOM 754 CA PRO A 50 7.367 -9.923 -2.211 1.00 1.09 C ATOM 755 C PRO A 50 7.494 -11.167 -3.089 1.00 1.22 C ATOM 756 O PRO A 50 7.064 -11.118 -4.240 1.00 1.41 O ATOM 757 CB PRO A 50 8.446 -8.884 -2.526 1.00 1.28 C ATOM 758 CG PRO A 50 9.544 -9.220 -1.518 1.00 1.48 C ATOM 759 CD PRO A 50 8.747 -9.657 -0.289 1.00 1.34 C ATOM 0 HA PRO A 50 6.370 -9.540 -2.428 1.00 1.09 H new ATOM 0 HB2 PRO A 50 8.801 -8.968 -3.553 1.00 1.28 H new ATOM 0 HB3 PRO A 50 8.077 -7.866 -2.398 1.00 1.28 H new ATOM 0 HG2 PRO A 50 10.198 -10.013 -1.880 1.00 1.48 H new ATOM 0 HG3 PRO A 50 10.177 -8.358 -1.305 1.00 1.48 H new ATOM 0 HD2 PRO A 50 9.300 -10.393 0.295 1.00 1.34 H new ATOM 0 HD3 PRO A 50 8.549 -8.812 0.370 1.00 1.34 H new ATOM 767 N GLU A 51 8.069 -12.272 -2.595 1.00 1.36 N ATOM 768 CA GLU A 51 8.230 -13.445 -3.444 1.00 1.51 C ATOM 769 C GLU A 51 6.876 -14.093 -3.743 1.00 1.51 C ATOM 770 O GLU A 51 6.649 -14.578 -4.848 1.00 1.97 O ATOM 771 CB GLU A 51 9.199 -14.447 -2.807 1.00 1.65 C ATOM 772 CG GLU A 51 10.612 -13.857 -2.687 1.00 2.57 C ATOM 773 CD GLU A 51 11.639 -14.930 -2.360 1.00 2.88 C ATOM 774 OE1 GLU A 51 11.315 -15.754 -1.475 1.00 2.99 O ATOM 775 OE2 GLU A 51 12.729 -14.894 -2.966 1.00 3.88 O ATOM 0 H GLU A 51 8.418 -12.372 -1.642 1.00 1.36 H new ATOM 0 HA GLU A 51 8.659 -13.123 -4.393 1.00 1.51 H new ATOM 0 HB2 GLU A 51 8.836 -14.730 -1.819 1.00 1.65 H new ATOM 0 HB3 GLU A 51 9.232 -15.356 -3.407 1.00 1.65 H new ATOM 0 HG2 GLU A 51 10.883 -13.366 -3.622 1.00 2.57 H new ATOM 0 HG3 GLU A 51 10.623 -13.092 -1.910 1.00 2.57 H new ATOM 782 N ILE A 52 5.989 -14.131 -2.744 1.00 1.25 N ATOM 783 CA ILE A 52 4.729 -14.861 -2.842 1.00 1.25 C ATOM 784 C ILE A 52 3.641 -14.052 -3.548 1.00 1.14 C ATOM 785 O ILE A 52 3.053 -14.527 -4.517 1.00 1.28 O ATOM 786 CB ILE A 52 4.294 -15.414 -1.470 1.00 1.33 C ATOM 787 CG1 ILE A 52 4.171 -14.338 -0.376 1.00 1.14 C ATOM 788 CG2 ILE A 52 5.281 -16.515 -1.047 1.00 1.72 C ATOM 789 CD1 ILE A 52 3.821 -14.919 0.997 1.00 1.45 C ATOM 0 H ILE A 52 6.126 -13.658 -1.851 1.00 1.25 H new ATOM 0 HA ILE A 52 4.898 -15.727 -3.482 1.00 1.25 H new ATOM 0 HB ILE A 52 3.289 -15.821 -1.584 1.00 1.33 H new ATOM 0 HG12 ILE A 52 5.111 -13.791 -0.304 1.00 1.14 H new ATOM 0 HG13 ILE A 52 3.405 -13.618 -0.666 1.00 1.14 H new ATOM 0 HG21 ILE A 52 4.985 -16.916 -0.077 1.00 1.72 H new ATOM 0 HG22 ILE A 52 5.273 -17.315 -1.788 1.00 1.72 H new ATOM 0 HG23 ILE A 52 6.285 -16.096 -0.976 1.00 1.72 H new ATOM 0 HD11 ILE A 52 3.748 -14.112 1.726 1.00 1.45 H new ATOM 0 HD12 ILE A 52 2.866 -15.442 0.938 1.00 1.45 H new ATOM 0 HD13 ILE A 52 4.599 -15.617 1.306 1.00 1.45 H new ATOM 801 N ILE A 53 3.345 -12.855 -3.043 1.00 1.05 N ATOM 802 CA ILE A 53 2.228 -12.038 -3.517 1.00 0.90 C ATOM 803 C ILE A 53 2.714 -10.982 -4.508 1.00 0.82 C ATOM 804 O ILE A 53 2.209 -10.871 -5.624 1.00 0.93 O ATOM 805 CB ILE A 53 1.425 -11.472 -2.329 1.00 0.86 C ATOM 806 CG1 ILE A 53 0.171 -10.751 -2.842 1.00 0.89 C ATOM 807 CG2 ILE A 53 2.210 -10.538 -1.395 1.00 0.79 C ATOM 808 CD1 ILE A 53 -0.969 -10.845 -1.824 1.00 1.31 C ATOM 0 H ILE A 53 3.877 -12.422 -2.288 1.00 1.05 H new ATOM 0 HA ILE A 53 1.528 -12.662 -4.073 1.00 0.90 H new ATOM 0 HB ILE A 53 1.163 -12.339 -1.723 1.00 0.86 H new ATOM 0 HG12 ILE A 53 0.403 -9.704 -3.038 1.00 0.89 H new ATOM 0 HG13 ILE A 53 -0.144 -11.190 -3.788 1.00 0.89 H new ATOM 0 HG21 ILE A 53 1.558 -10.194 -0.593 1.00 0.79 H new ATOM 0 HG22 ILE A 53 3.056 -11.077 -0.969 1.00 0.79 H new ATOM 0 HG23 ILE A 53 2.574 -9.680 -1.960 1.00 0.79 H new ATOM 0 HD11 ILE A 53 -1.846 -10.326 -2.211 1.00 1.31 H new ATOM 0 HD12 ILE A 53 -1.215 -11.892 -1.649 1.00 1.31 H new ATOM 0 HD13 ILE A 53 -0.659 -10.383 -0.887 1.00 1.31 H new ATOM 820 N GLY A 54 3.739 -10.237 -4.105 1.00 0.86 N ATOM 821 CA GLY A 54 4.441 -9.307 -4.968 1.00 0.87 C ATOM 822 C GLY A 54 3.767 -7.935 -5.049 1.00 0.69 C ATOM 823 O GLY A 54 2.608 -7.767 -4.672 1.00 0.62 O ATOM 0 H GLY A 54 4.107 -10.267 -3.154 1.00 0.86 H new ATOM 0 HA2 GLY A 54 5.461 -9.183 -4.604 1.00 0.87 H new ATOM 0 HA3 GLY A 54 4.509 -9.731 -5.970 1.00 0.87 H new ATOM 827 N PRO A 55 4.511 -6.932 -5.538 1.00 0.75 N ATOM 828 CA PRO A 55 4.075 -5.546 -5.598 1.00 0.77 C ATOM 829 C PRO A 55 2.900 -5.342 -6.557 1.00 0.69 C ATOM 830 O PRO A 55 2.031 -4.518 -6.286 1.00 0.69 O ATOM 831 CB PRO A 55 5.309 -4.748 -6.039 1.00 1.01 C ATOM 832 CG PRO A 55 6.191 -5.778 -6.746 1.00 1.00 C ATOM 833 CD PRO A 55 5.889 -7.064 -5.978 1.00 0.89 C ATOM 0 HA PRO A 55 3.702 -5.213 -4.629 1.00 0.77 H new ATOM 0 HB2 PRO A 55 5.037 -3.931 -6.708 1.00 1.01 H new ATOM 0 HB3 PRO A 55 5.822 -4.304 -5.186 1.00 1.01 H new ATOM 0 HG2 PRO A 55 5.939 -5.869 -7.803 1.00 1.00 H new ATOM 0 HG3 PRO A 55 7.247 -5.512 -6.691 1.00 1.00 H new ATOM 0 HD2 PRO A 55 6.017 -7.941 -6.613 1.00 0.89 H new ATOM 0 HD3 PRO A 55 6.563 -7.183 -5.130 1.00 0.89 H new ATOM 841 N ARG A 56 2.881 -6.056 -7.689 1.00 0.69 N ATOM 842 CA ARG A 56 1.879 -5.861 -8.733 1.00 0.75 C ATOM 843 C ARG A 56 0.455 -5.931 -8.181 1.00 0.67 C ATOM 844 O ARG A 56 -0.349 -5.049 -8.469 1.00 0.73 O ATOM 845 CB ARG A 56 2.066 -6.879 -9.865 1.00 0.84 C ATOM 846 CG ARG A 56 3.318 -6.561 -10.689 1.00 1.50 C ATOM 847 CD ARG A 56 3.466 -7.559 -11.845 1.00 2.08 C ATOM 848 NE ARG A 56 4.591 -7.208 -12.729 1.00 3.12 N ATOM 849 CZ ARG A 56 4.567 -6.260 -13.681 1.00 4.02 C ATOM 850 NH1 ARG A 56 3.465 -5.522 -13.860 1.00 4.58 N ATOM 851 NH2 ARG A 56 5.644 -6.052 -14.446 1.00 5.22 N ATOM 0 H ARG A 56 3.562 -6.785 -7.903 1.00 0.69 H new ATOM 0 HA ARG A 56 2.026 -4.858 -9.135 1.00 0.75 H new ATOM 0 HB2 ARG A 56 2.147 -7.882 -9.447 1.00 0.84 H new ATOM 0 HB3 ARG A 56 1.189 -6.873 -10.512 1.00 0.84 H new ATOM 0 HG2 ARG A 56 3.254 -5.546 -11.082 1.00 1.50 H new ATOM 0 HG3 ARG A 56 4.201 -6.601 -10.051 1.00 1.50 H new ATOM 0 HD2 ARG A 56 3.618 -8.561 -11.443 1.00 2.08 H new ATOM 0 HD3 ARG A 56 2.543 -7.584 -12.424 1.00 2.08 H new ATOM 0 HE ARG A 56 5.460 -7.728 -12.608 1.00 3.12 H new ATOM 0 HH11 ARG A 56 2.645 -5.680 -13.274 1.00 4.58 H new ATOM 0 HH12 ARG A 56 3.445 -4.802 -14.582 1.00 4.58 H new ATOM 0 HH21 ARG A 56 6.484 -6.613 -14.307 1.00 5.22 H new ATOM 0 HH22 ARG A 56 5.625 -5.332 -15.168 1.00 5.22 H new ATOM 865 N ASP A 57 0.160 -6.975 -7.399 1.00 0.59 N ATOM 866 CA ASP A 57 -1.126 -7.159 -6.739 1.00 0.60 C ATOM 867 C ASP A 57 -1.536 -5.873 -6.020 1.00 0.53 C ATOM 868 O ASP A 57 -2.554 -5.255 -6.331 1.00 0.50 O ATOM 869 CB ASP A 57 -1.003 -8.321 -5.744 1.00 0.70 C ATOM 870 CG ASP A 57 -2.191 -8.363 -4.794 1.00 1.81 C ATOM 871 OD1 ASP A 57 -3.320 -8.563 -5.281 1.00 2.44 O ATOM 872 OD2 ASP A 57 -1.963 -8.160 -3.583 1.00 3.03 O ATOM 0 H ASP A 57 0.823 -7.726 -7.207 1.00 0.59 H new ATOM 0 HA ASP A 57 -1.895 -7.392 -7.476 1.00 0.60 H new ATOM 0 HB2 ASP A 57 -0.936 -9.263 -6.288 1.00 0.70 H new ATOM 0 HB3 ASP A 57 -0.081 -8.217 -5.172 1.00 0.70 H new ATOM 877 N ILE A 58 -0.701 -5.459 -5.072 1.00 0.54 N ATOM 878 CA ILE A 58 -0.911 -4.298 -4.226 1.00 0.54 C ATOM 879 C ILE A 58 -1.115 -3.047 -5.081 1.00 0.57 C ATOM 880 O ILE A 58 -2.118 -2.350 -4.934 1.00 0.59 O ATOM 881 CB ILE A 58 0.274 -4.208 -3.247 1.00 0.60 C ATOM 882 CG1 ILE A 58 0.184 -5.383 -2.253 1.00 0.61 C ATOM 883 CG2 ILE A 58 0.304 -2.865 -2.508 1.00 0.66 C ATOM 884 CD1 ILE A 58 1.520 -5.691 -1.580 1.00 0.78 C ATOM 0 H ILE A 58 0.173 -5.944 -4.867 1.00 0.54 H new ATOM 0 HA ILE A 58 -1.823 -4.388 -3.635 1.00 0.54 H new ATOM 0 HB ILE A 58 1.204 -4.272 -3.812 1.00 0.60 H new ATOM 0 HG12 ILE A 58 -0.558 -5.151 -1.489 1.00 0.61 H new ATOM 0 HG13 ILE A 58 -0.167 -6.271 -2.778 1.00 0.61 H new ATOM 0 HG21 ILE A 58 1.155 -2.843 -1.828 1.00 0.66 H new ATOM 0 HG22 ILE A 58 0.396 -2.054 -3.231 1.00 0.66 H new ATOM 0 HG23 ILE A 58 -0.618 -2.742 -1.940 1.00 0.66 H new ATOM 0 HD11 ILE A 58 1.396 -6.527 -0.891 1.00 0.78 H new ATOM 0 HD12 ILE A 58 2.258 -5.952 -2.339 1.00 0.78 H new ATOM 0 HD13 ILE A 58 1.861 -4.814 -1.029 1.00 0.78 H new ATOM 896 N ILE A 59 -0.175 -2.767 -5.982 1.00 0.62 N ATOM 897 CA ILE A 59 -0.219 -1.605 -6.858 1.00 0.67 C ATOM 898 C ILE A 59 -1.541 -1.576 -7.631 1.00 0.67 C ATOM 899 O ILE A 59 -2.304 -0.616 -7.534 1.00 0.75 O ATOM 900 CB ILE A 59 1.031 -1.617 -7.764 1.00 0.77 C ATOM 901 CG1 ILE A 59 2.265 -1.243 -6.920 1.00 0.93 C ATOM 902 CG2 ILE A 59 0.902 -0.692 -8.983 1.00 1.09 C ATOM 903 CD1 ILE A 59 3.586 -1.447 -7.668 1.00 1.33 C ATOM 0 H ILE A 59 0.649 -3.351 -6.123 1.00 0.62 H new ATOM 0 HA ILE A 59 -0.192 -0.680 -6.282 1.00 0.67 H new ATOM 0 HB ILE A 59 1.141 -2.624 -8.166 1.00 0.77 H new ATOM 0 HG12 ILE A 59 2.185 -0.200 -6.612 1.00 0.93 H new ATOM 0 HG13 ILE A 59 2.272 -1.844 -6.011 1.00 0.93 H new ATOM 0 HG21 ILE A 59 1.813 -0.746 -9.579 1.00 1.09 H new ATOM 0 HG22 ILE A 59 0.053 -1.006 -9.590 1.00 1.09 H new ATOM 0 HG23 ILE A 59 0.749 0.334 -8.647 1.00 1.09 H new ATOM 0 HD11 ILE A 59 4.417 -1.166 -7.021 1.00 1.33 H new ATOM 0 HD12 ILE A 59 3.685 -2.495 -7.952 1.00 1.33 H new ATOM 0 HD13 ILE A 59 3.597 -0.825 -8.563 1.00 1.33 H new ATOM 915 N HIS A 60 -1.818 -2.634 -8.392 1.00 0.61 N ATOM 916 CA HIS A 60 -2.991 -2.706 -9.246 1.00 0.62 C ATOM 917 C HIS A 60 -4.274 -2.648 -8.408 1.00 0.61 C ATOM 918 O HIS A 60 -5.273 -2.046 -8.805 1.00 0.69 O ATOM 919 CB HIS A 60 -2.892 -3.982 -10.085 1.00 0.63 C ATOM 920 CG HIS A 60 -3.900 -4.090 -11.197 1.00 2.28 C ATOM 921 ND1 HIS A 60 -4.465 -3.054 -11.909 1.00 3.23 N ATOM 922 CD2 HIS A 60 -4.288 -5.258 -11.791 1.00 3.64 C ATOM 923 CE1 HIS A 60 -5.202 -3.597 -12.891 1.00 4.72 C ATOM 924 NE2 HIS A 60 -5.125 -4.939 -12.865 1.00 5.06 N ATOM 0 H HIS A 60 -1.229 -3.466 -8.430 1.00 0.61 H new ATOM 0 HA HIS A 60 -3.032 -1.849 -9.919 1.00 0.62 H new ATOM 0 HB2 HIS A 60 -1.892 -4.040 -10.514 1.00 0.63 H new ATOM 0 HB3 HIS A 60 -3.007 -4.842 -9.426 1.00 0.63 H new ATOM 0 HD1 HIS A 60 -4.345 -2.058 -11.724 1.00 3.23 H new ATOM 0 HD2 HIS A 60 -3.999 -6.253 -11.485 1.00 3.64 H new ATOM 0 HE1 HIS A 60 -5.780 -3.031 -13.607 1.00 4.72 H new ATOM 932 N THR A 61 -4.247 -3.233 -7.210 1.00 0.55 N ATOM 933 CA THR A 61 -5.370 -3.112 -6.298 1.00 0.56 C ATOM 934 C THR A 61 -5.572 -1.648 -5.922 1.00 0.59 C ATOM 935 O THR A 61 -6.679 -1.141 -6.038 1.00 0.67 O ATOM 936 CB THR A 61 -5.191 -4.014 -5.074 1.00 0.56 C ATOM 937 OG1 THR A 61 -5.158 -5.350 -5.522 1.00 0.64 O ATOM 938 CG2 THR A 61 -6.368 -3.860 -4.104 1.00 0.61 C ATOM 0 H THR A 61 -3.467 -3.788 -6.857 1.00 0.55 H new ATOM 0 HA THR A 61 -6.276 -3.456 -6.797 1.00 0.56 H new ATOM 0 HB THR A 61 -4.272 -3.738 -4.557 1.00 0.56 H new ATOM 0 HG1 THR A 61 -4.268 -5.554 -5.878 1.00 0.64 H new ATOM 0 HG21 THR A 61 -6.217 -4.511 -3.243 1.00 0.61 H new ATOM 0 HG22 THR A 61 -6.431 -2.824 -3.770 1.00 0.61 H new ATOM 0 HG23 THR A 61 -7.294 -4.135 -4.609 1.00 0.61 H new ATOM 946 N ILE A 62 -4.534 -0.947 -5.470 1.00 0.60 N ATOM 947 CA ILE A 62 -4.682 0.424 -4.998 1.00 0.72 C ATOM 948 C ILE A 62 -5.083 1.370 -6.130 1.00 0.78 C ATOM 949 O ILE A 62 -5.902 2.269 -5.922 1.00 0.83 O ATOM 950 CB ILE A 62 -3.408 0.867 -4.281 1.00 0.81 C ATOM 951 CG1 ILE A 62 -3.261 0.029 -3.004 1.00 0.96 C ATOM 952 CG2 ILE A 62 -3.501 2.351 -3.914 1.00 0.98 C ATOM 953 CD1 ILE A 62 -1.837 0.124 -2.486 1.00 1.75 C ATOM 0 H ILE A 62 -3.581 -1.308 -5.422 1.00 0.60 H new ATOM 0 HA ILE A 62 -5.498 0.463 -4.277 1.00 0.72 H new ATOM 0 HB ILE A 62 -2.545 0.724 -4.932 1.00 0.81 H new ATOM 0 HG12 ILE A 62 -3.958 0.382 -2.244 1.00 0.96 H new ATOM 0 HG13 ILE A 62 -3.514 -1.011 -3.210 1.00 0.96 H new ATOM 0 HG21 ILE A 62 -2.588 2.657 -3.403 1.00 0.98 H new ATOM 0 HG22 ILE A 62 -3.626 2.943 -4.821 1.00 0.98 H new ATOM 0 HG23 ILE A 62 -4.356 2.510 -3.256 1.00 0.98 H new ATOM 0 HD11 ILE A 62 -1.739 -0.473 -1.579 1.00 1.75 H new ATOM 0 HD12 ILE A 62 -1.149 -0.251 -3.243 1.00 1.75 H new ATOM 0 HD13 ILE A 62 -1.600 1.164 -2.263 1.00 1.75 H new ATOM 965 N GLU A 63 -4.534 1.150 -7.327 1.00 0.79 N ATOM 966 CA GLU A 63 -4.992 1.772 -8.551 1.00 0.90 C ATOM 967 C GLU A 63 -6.518 1.641 -8.630 1.00 0.91 C ATOM 968 O GLU A 63 -7.230 2.628 -8.799 1.00 1.01 O ATOM 969 CB GLU A 63 -4.277 1.047 -9.697 1.00 0.98 C ATOM 970 CG GLU A 63 -4.528 1.658 -11.070 1.00 1.12 C ATOM 971 CD GLU A 63 -3.873 0.822 -12.163 1.00 1.53 C ATOM 972 OE1 GLU A 63 -4.042 -0.417 -12.106 1.00 2.56 O ATOM 973 OE2 GLU A 63 -3.205 1.428 -13.026 1.00 2.41 O ATOM 0 H GLU A 63 -3.743 0.520 -7.465 1.00 0.79 H new ATOM 0 HA GLU A 63 -4.763 2.837 -8.601 1.00 0.90 H new ATOM 0 HB2 GLU A 63 -3.205 1.048 -9.501 1.00 0.98 H new ATOM 0 HB3 GLU A 63 -4.598 0.005 -9.710 1.00 0.98 H new ATOM 0 HG2 GLU A 63 -5.601 1.726 -11.252 1.00 1.12 H new ATOM 0 HG3 GLU A 63 -4.134 2.674 -11.098 1.00 1.12 H new ATOM 980 N SER A 64 -7.018 0.416 -8.447 1.00 0.89 N ATOM 981 CA SER A 64 -8.450 0.133 -8.474 1.00 0.98 C ATOM 982 C SER A 64 -9.202 0.814 -7.315 1.00 0.90 C ATOM 983 O SER A 64 -10.254 1.416 -7.527 1.00 0.91 O ATOM 984 CB SER A 64 -8.686 -1.381 -8.533 1.00 1.03 C ATOM 985 OG SER A 64 -10.043 -1.675 -8.807 1.00 1.46 O ATOM 0 H SER A 64 -6.439 -0.406 -8.276 1.00 0.89 H new ATOM 0 HA SER A 64 -8.869 0.568 -9.381 1.00 0.98 H new ATOM 0 HB2 SER A 64 -8.053 -1.821 -9.303 1.00 1.03 H new ATOM 0 HB3 SER A 64 -8.397 -1.834 -7.585 1.00 1.03 H new ATOM 0 HG SER A 64 -10.167 -2.647 -8.841 1.00 1.46 H new ATOM 991 N LEU A 65 -8.678 0.738 -6.085 1.00 0.88 N ATOM 992 CA LEU A 65 -9.268 1.376 -4.910 1.00 0.87 C ATOM 993 C LEU A 65 -9.363 2.888 -5.105 1.00 0.88 C ATOM 994 O LEU A 65 -10.297 3.505 -4.587 1.00 0.97 O ATOM 995 CB LEU A 65 -8.480 1.046 -3.633 1.00 0.86 C ATOM 996 CG LEU A 65 -8.499 -0.442 -3.243 1.00 1.12 C ATOM 997 CD1 LEU A 65 -7.569 -0.658 -2.044 1.00 1.90 C ATOM 998 CD2 LEU A 65 -9.902 -0.935 -2.869 1.00 1.81 C ATOM 0 H LEU A 65 -7.821 0.224 -5.879 1.00 0.88 H new ATOM 0 HA LEU A 65 -10.275 0.977 -4.791 1.00 0.87 H new ATOM 0 HB2 LEU A 65 -7.445 1.361 -3.767 1.00 0.86 H new ATOM 0 HB3 LEU A 65 -8.887 1.631 -2.808 1.00 0.86 H new ATOM 0 HG LEU A 65 -8.166 -1.010 -4.112 1.00 1.12 H new ATOM 0 HD11 LEU A 65 -7.578 -1.711 -1.762 1.00 1.90 H new ATOM 0 HD12 LEU A 65 -6.555 -0.362 -2.312 1.00 1.90 H new ATOM 0 HD13 LEU A 65 -7.912 -0.055 -1.204 1.00 1.90 H new ATOM 0 HD21 LEU A 65 -9.858 -1.991 -2.602 1.00 1.81 H new ATOM 0 HD22 LEU A 65 -10.275 -0.362 -2.020 1.00 1.81 H new ATOM 0 HD23 LEU A 65 -10.572 -0.803 -3.718 1.00 1.81 H new ATOM 1010 N GLY A 66 -8.418 3.466 -5.845 1.00 0.91 N ATOM 1011 CA GLY A 66 -8.556 4.786 -6.440 1.00 0.86 C ATOM 1012 C GLY A 66 -7.537 5.756 -5.867 1.00 0.74 C ATOM 1013 O GLY A 66 -7.881 6.887 -5.533 1.00 0.76 O ATOM 0 H GLY A 66 -7.523 3.020 -6.049 1.00 0.91 H new ATOM 0 HA2 GLY A 66 -8.428 4.716 -7.520 1.00 0.86 H new ATOM 0 HA3 GLY A 66 -9.563 5.165 -6.262 1.00 0.86 H new ATOM 1017 N PHE A 67 -6.282 5.311 -5.773 1.00 0.72 N ATOM 1018 CA PHE A 67 -5.156 6.135 -5.359 1.00 0.67 C ATOM 1019 C PHE A 67 -4.004 5.824 -6.305 1.00 0.74 C ATOM 1020 O PHE A 67 -4.053 4.796 -6.978 1.00 0.98 O ATOM 1021 CB PHE A 67 -4.806 5.829 -3.901 1.00 0.75 C ATOM 1022 CG PHE A 67 -5.995 5.927 -2.972 1.00 0.74 C ATOM 1023 CD1 PHE A 67 -6.519 7.194 -2.675 1.00 2.14 C ATOM 1024 CD2 PHE A 67 -6.700 4.773 -2.584 1.00 1.94 C ATOM 1025 CE1 PHE A 67 -7.711 7.314 -1.947 1.00 2.21 C ATOM 1026 CE2 PHE A 67 -7.854 4.890 -1.790 1.00 1.91 C ATOM 1027 CZ PHE A 67 -8.352 6.163 -1.462 1.00 0.82 C ATOM 0 H PHE A 67 -6.020 4.349 -5.988 1.00 0.72 H new ATOM 0 HA PHE A 67 -5.388 7.199 -5.411 1.00 0.67 H new ATOM 0 HB2 PHE A 67 -4.385 4.826 -3.838 1.00 0.75 H new ATOM 0 HB3 PHE A 67 -4.033 6.521 -3.566 1.00 0.75 H new ATOM 0 HD1 PHE A 67 -6.002 8.081 -3.009 1.00 2.14 H new ATOM 0 HD2 PHE A 67 -6.355 3.798 -2.896 1.00 1.94 H new ATOM 0 HE1 PHE A 67 -8.135 8.289 -1.760 1.00 2.21 H new ATOM 0 HE2 PHE A 67 -8.357 4.004 -1.433 1.00 1.91 H new ATOM 0 HZ PHE A 67 -9.228 6.256 -0.837 1.00 0.82 H new ATOM 1037 N GLU A 68 -3.001 6.702 -6.386 1.00 0.65 N ATOM 1038 CA GLU A 68 -2.023 6.662 -7.471 1.00 0.75 C ATOM 1039 C GLU A 68 -0.653 6.136 -7.028 1.00 0.66 C ATOM 1040 O GLU A 68 0.205 6.957 -6.704 1.00 0.75 O ATOM 1041 CB GLU A 68 -1.886 8.063 -8.080 1.00 0.93 C ATOM 1042 CG GLU A 68 -3.201 8.629 -8.628 1.00 2.43 C ATOM 1043 CD GLU A 68 -2.968 10.028 -9.174 1.00 3.22 C ATOM 1044 OE1 GLU A 68 -2.126 10.170 -10.086 1.00 3.54 O ATOM 1045 OE2 GLU A 68 -3.522 10.986 -8.596 1.00 4.32 O ATOM 0 H GLU A 68 -2.847 7.450 -5.710 1.00 0.65 H new ATOM 0 HA GLU A 68 -2.392 5.959 -8.217 1.00 0.75 H new ATOM 0 HB2 GLU A 68 -1.496 8.742 -7.322 1.00 0.93 H new ATOM 0 HB3 GLU A 68 -1.152 8.029 -8.885 1.00 0.93 H new ATOM 0 HG2 GLU A 68 -3.587 7.981 -9.415 1.00 2.43 H new ATOM 0 HG3 GLU A 68 -3.953 8.656 -7.839 1.00 2.43 H new ATOM 1052 N PRO A 69 -0.415 4.811 -7.011 1.00 0.61 N ATOM 1053 CA PRO A 69 0.840 4.248 -6.540 1.00 0.68 C ATOM 1054 C PRO A 69 2.021 4.583 -7.451 1.00 0.89 C ATOM 1055 O PRO A 69 1.955 4.417 -8.666 1.00 1.67 O ATOM 1056 CB PRO A 69 0.618 2.736 -6.437 1.00 0.72 C ATOM 1057 CG PRO A 69 -0.498 2.472 -7.443 1.00 0.65 C ATOM 1058 CD PRO A 69 -1.342 3.737 -7.337 1.00 0.61 C ATOM 0 HA PRO A 69 1.107 4.679 -5.575 1.00 0.68 H new ATOM 0 HB2 PRO A 69 1.522 2.180 -6.685 1.00 0.72 H new ATOM 0 HB3 PRO A 69 0.328 2.440 -5.429 1.00 0.72 H new ATOM 0 HG2 PRO A 69 -0.110 2.326 -8.451 1.00 0.65 H new ATOM 0 HG3 PRO A 69 -1.070 1.580 -7.190 1.00 0.65 H new ATOM 0 HD2 PRO A 69 -1.860 3.940 -8.274 1.00 0.61 H new ATOM 0 HD3 PRO A 69 -2.106 3.633 -6.566 1.00 0.61 H new ATOM 1066 N SER A 70 3.129 4.997 -6.834 1.00 0.64 N ATOM 1067 CA SER A 70 4.459 5.030 -7.411 1.00 0.79 C ATOM 1068 C SER A 70 5.437 4.660 -6.295 1.00 0.67 C ATOM 1069 O SER A 70 5.037 4.521 -5.140 1.00 1.02 O ATOM 1070 CB SER A 70 4.751 6.414 -7.994 1.00 1.13 C ATOM 1071 OG SER A 70 6.008 6.397 -8.649 1.00 2.52 O ATOM 0 H SER A 70 3.114 5.333 -5.871 1.00 0.64 H new ATOM 0 HA SER A 70 4.555 4.323 -8.235 1.00 0.79 H new ATOM 0 HB2 SER A 70 3.967 6.697 -8.696 1.00 1.13 H new ATOM 0 HB3 SER A 70 4.753 7.161 -7.201 1.00 1.13 H new ATOM 0 HG SER A 70 6.194 7.283 -9.024 1.00 2.52 H new ATOM 1077 N LEU A 71 6.711 4.481 -6.634 1.00 0.93 N ATOM 1078 CA LEU A 71 7.737 4.076 -5.679 1.00 1.03 C ATOM 1079 C LEU A 71 8.059 5.204 -4.691 1.00 1.37 C ATOM 1080 O LEU A 71 7.551 6.316 -4.821 1.00 2.54 O ATOM 1081 CB LEU A 71 8.970 3.529 -6.424 1.00 1.72 C ATOM 1082 CG LEU A 71 9.649 4.483 -7.429 1.00 3.30 C ATOM 1083 CD1 LEU A 71 10.494 5.570 -6.755 1.00 4.92 C ATOM 1084 CD2 LEU A 71 10.567 3.660 -8.341 1.00 3.93 C ATOM 0 H LEU A 71 7.061 4.613 -7.583 1.00 0.93 H new ATOM 0 HA LEU A 71 7.356 3.259 -5.066 1.00 1.03 H new ATOM 0 HB2 LEU A 71 9.712 3.231 -5.683 1.00 1.72 H new ATOM 0 HB3 LEU A 71 8.673 2.627 -6.958 1.00 1.72 H new ATOM 0 HG LEU A 71 8.855 4.982 -7.984 1.00 3.30 H new ATOM 0 HD11 LEU A 71 10.943 6.206 -7.517 1.00 4.92 H new ATOM 0 HD12 LEU A 71 9.860 6.174 -6.106 1.00 4.92 H new ATOM 0 HD13 LEU A 71 11.281 5.104 -6.162 1.00 4.92 H new ATOM 0 HD21 LEU A 71 11.055 4.321 -9.058 1.00 3.93 H new ATOM 0 HD22 LEU A 71 11.323 3.157 -7.738 1.00 3.93 H new ATOM 0 HD23 LEU A 71 9.976 2.917 -8.876 1.00 3.93 H new