USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 495 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 2 ASN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 42:sc= 0.652 USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-0.5) USER MOD Single : A 18 SER OG : rot 160:sc= -1.06 USER MOD Single : A 20 ASN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 22 GLN :FLIP amide:sc= -0.114 F(o=-0.99,f=-0.11) USER MOD Single : A 27 LYS NZ :NH3+ -129:sc=-0.00857 (180deg=-0.754) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot -158:sc= 2.24 USER MOD Single : A 45 SER OG : rot 29:sc= 0.35 USER MOD Single : A 47 THR OG1 : rot 172:sc= -0.472 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.0164 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl 161:sc= -4.79! (180deg=-6.12!) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 TYR OH : rot -130:sc= -1.58 USER MOD ----------------------------------------------------------------- ATOM 8 N ASN A 2 8.982 7.827 -6.064 1.00 0.45 N ATOM 9 CA ASN A 2 9.345 6.541 -6.676 1.00 0.32 C ATOM 10 C ASN A 2 8.440 5.416 -6.195 1.00 0.22 C ATOM 11 O ASN A 2 7.946 5.428 -5.065 1.00 0.22 O ATOM 12 CB ASN A 2 10.806 6.169 -6.399 1.00 0.41 C ATOM 13 CG ASN A 2 11.792 7.187 -6.943 1.00 1.21 C ATOM 14 OD1 ASN A 2 11.543 7.839 -7.957 1.00 2.00 O ATOM 15 ND2 ASN A 2 12.922 7.329 -6.268 1.00 1.83 N ATOM 0 HA ASN A 2 9.214 6.667 -7.751 1.00 0.32 H new ATOM 0 HB2 ASN A 2 10.952 6.069 -5.323 1.00 0.41 H new ATOM 0 HB3 ASN A 2 11.017 5.195 -6.841 1.00 0.41 H new ATOM 0 HD21 ASN A 2 13.624 7.998 -6.584 1.00 1.83 H new ATOM 0 HD22 ASN A 2 13.090 6.769 -5.432 1.00 1.83 H new ATOM 22 N ALA A 3 8.204 4.452 -7.070 1.00 0.18 N ATOM 23 CA ALA A 3 7.411 3.290 -6.719 1.00 0.14 C ATOM 24 C ALA A 3 8.255 2.322 -5.907 1.00 0.15 C ATOM 25 O ALA A 3 9.180 1.692 -6.421 1.00 0.24 O ATOM 26 CB ALA A 3 6.850 2.628 -7.963 1.00 0.17 C ATOM 0 H ALA A 3 8.552 4.453 -8.029 1.00 0.18 H new ATOM 0 HA ALA A 3 6.564 3.605 -6.109 1.00 0.14 H new ATOM 0 HB1 ALA A 3 6.258 1.758 -7.677 1.00 0.17 H new ATOM 0 HB2 ALA A 3 6.218 3.336 -8.499 1.00 0.17 H new ATOM 0 HB3 ALA A 3 7.670 2.313 -8.609 1.00 0.17 H new ATOM 32 N ILE A 4 7.926 2.218 -4.636 1.00 0.10 N ATOM 33 CA ILE A 4 8.745 1.505 -3.671 1.00 0.10 C ATOM 34 C ILE A 4 8.317 0.048 -3.521 1.00 0.09 C ATOM 35 O ILE A 4 9.036 -0.767 -2.939 1.00 0.11 O ATOM 36 CB ILE A 4 8.668 2.201 -2.303 1.00 0.11 C ATOM 37 CG1 ILE A 4 7.251 2.117 -1.730 1.00 0.12 C ATOM 38 CG2 ILE A 4 9.111 3.648 -2.436 1.00 0.14 C ATOM 39 CD1 ILE A 4 7.098 2.760 -0.367 1.00 0.15 C ATOM 0 H ILE A 4 7.080 2.627 -4.239 1.00 0.10 H new ATOM 0 HA ILE A 4 9.770 1.518 -4.042 1.00 0.10 H new ATOM 0 HB ILE A 4 9.338 1.691 -1.611 1.00 0.11 H new ATOM 0 HG12 ILE A 4 6.560 2.594 -2.425 1.00 0.12 H new ATOM 0 HG13 ILE A 4 6.960 1.069 -1.661 1.00 0.12 H new ATOM 0 HG21 ILE A 4 9.054 4.137 -1.463 1.00 0.14 H new ATOM 0 HG22 ILE A 4 10.138 3.682 -2.800 1.00 0.14 H new ATOM 0 HG23 ILE A 4 8.459 4.165 -3.140 1.00 0.14 H new ATOM 0 HD11 ILE A 4 6.066 2.658 -0.031 1.00 0.15 H new ATOM 0 HD12 ILE A 4 7.762 2.268 0.344 1.00 0.15 H new ATOM 0 HD13 ILE A 4 7.356 3.817 -0.432 1.00 0.15 H new ATOM 51 N GLY A 5 7.146 -0.276 -4.039 1.00 0.09 N ATOM 52 CA GLY A 5 6.647 -1.632 -3.947 1.00 0.09 C ATOM 53 C GLY A 5 5.463 -1.845 -4.845 1.00 0.08 C ATOM 54 O GLY A 5 5.006 -0.907 -5.494 1.00 0.10 O ATOM 0 H GLY A 5 6.529 0.376 -4.523 1.00 0.09 H new ATOM 0 HA2 GLY A 5 7.439 -2.331 -4.215 1.00 0.09 H new ATOM 0 HA3 GLY A 5 6.367 -1.848 -2.916 1.00 0.09 H new ATOM 58 N PHE A 6 4.969 -3.070 -4.891 1.00 0.08 N ATOM 59 CA PHE A 6 3.894 -3.419 -5.804 1.00 0.08 C ATOM 60 C PHE A 6 2.940 -4.415 -5.164 1.00 0.09 C ATOM 61 O PHE A 6 3.332 -5.212 -4.312 1.00 0.10 O ATOM 62 CB PHE A 6 4.478 -3.996 -7.091 1.00 0.09 C ATOM 63 CG PHE A 6 5.348 -3.012 -7.819 1.00 0.11 C ATOM 64 CD1 PHE A 6 4.787 -2.139 -8.730 1.00 0.15 C ATOM 65 CD2 PHE A 6 6.717 -2.941 -7.575 1.00 0.13 C ATOM 66 CE1 PHE A 6 5.567 -1.213 -9.394 1.00 0.18 C ATOM 67 CE2 PHE A 6 7.500 -2.017 -8.238 1.00 0.16 C ATOM 68 CZ PHE A 6 6.926 -1.151 -9.150 1.00 0.20 C ATOM 0 H PHE A 6 5.295 -3.840 -4.307 1.00 0.08 H new ATOM 0 HA PHE A 6 3.330 -2.516 -6.039 1.00 0.08 H new ATOM 0 HB2 PHE A 6 5.061 -4.886 -6.855 1.00 0.09 H new ATOM 0 HB3 PHE A 6 3.665 -4.312 -7.745 1.00 0.09 H new ATOM 0 HD1 PHE A 6 3.726 -2.181 -8.925 1.00 0.15 H new ATOM 0 HD2 PHE A 6 7.170 -3.614 -6.862 1.00 0.13 H new ATOM 0 HE1 PHE A 6 5.115 -0.537 -10.104 1.00 0.18 H new ATOM 0 HE2 PHE A 6 8.561 -1.971 -8.044 1.00 0.16 H new ATOM 0 HZ PHE A 6 7.537 -0.428 -9.670 1.00 0.20 H new ATOM 78 N ILE A 7 1.689 -4.353 -5.575 1.00 0.09 N ATOM 79 CA ILE A 7 0.652 -5.215 -5.017 1.00 0.09 C ATOM 80 C ILE A 7 0.735 -6.617 -5.608 1.00 0.11 C ATOM 81 O ILE A 7 0.671 -6.788 -6.822 1.00 0.14 O ATOM 82 CB ILE A 7 -0.757 -4.660 -5.296 1.00 0.10 C ATOM 83 CG1 ILE A 7 -0.836 -3.165 -4.973 1.00 0.11 C ATOM 84 CG2 ILE A 7 -1.794 -5.435 -4.499 1.00 0.10 C ATOM 85 CD1 ILE A 7 -0.572 -2.820 -3.531 1.00 0.11 C ATOM 0 H ILE A 7 1.359 -3.713 -6.297 1.00 0.09 H new ATOM 0 HA ILE A 7 0.822 -5.250 -3.941 1.00 0.09 H new ATOM 0 HB ILE A 7 -0.967 -4.783 -6.358 1.00 0.10 H new ATOM 0 HG12 ILE A 7 -0.118 -2.633 -5.597 1.00 0.11 H new ATOM 0 HG13 ILE A 7 -1.826 -2.800 -5.245 1.00 0.11 H new ATOM 0 HG21 ILE A 7 -2.786 -5.033 -4.705 1.00 0.10 H new ATOM 0 HG22 ILE A 7 -1.762 -6.486 -4.785 1.00 0.10 H new ATOM 0 HG23 ILE A 7 -1.579 -5.342 -3.435 1.00 0.10 H new ATOM 0 HD11 ILE A 7 -0.649 -1.741 -3.395 1.00 0.11 H new ATOM 0 HD12 ILE A 7 -1.305 -3.319 -2.897 1.00 0.11 H new ATOM 0 HD13 ILE A 7 0.430 -3.150 -3.255 1.00 0.11 H new ATOM 97 N THR A 8 0.873 -7.617 -4.751 1.00 0.12 N ATOM 98 CA THR A 8 0.931 -9.001 -5.208 1.00 0.15 C ATOM 99 C THR A 8 -0.267 -9.791 -4.695 1.00 0.16 C ATOM 100 O THR A 8 -0.634 -10.827 -5.251 1.00 0.20 O ATOM 101 CB THR A 8 2.238 -9.661 -4.749 1.00 0.16 C ATOM 102 OG1 THR A 8 2.339 -9.603 -3.321 1.00 0.17 O ATOM 103 CG2 THR A 8 3.427 -8.947 -5.369 1.00 0.17 C ATOM 0 H THR A 8 0.947 -7.500 -3.740 1.00 0.12 H new ATOM 0 HA THR A 8 0.901 -9.001 -6.298 1.00 0.15 H new ATOM 0 HB THR A 8 2.236 -10.703 -5.070 1.00 0.16 H new ATOM 0 HG1 THR A 8 3.175 -10.027 -3.035 1.00 0.17 H new ATOM 0 HG21 THR A 8 4.350 -9.422 -5.038 1.00 0.17 H new ATOM 0 HG22 THR A 8 3.359 -9.004 -6.455 1.00 0.17 H new ATOM 0 HG23 THR A 8 3.426 -7.902 -5.059 1.00 0.17 H new ATOM 111 N LYS A 9 -0.871 -9.286 -3.634 1.00 0.15 N ATOM 112 CA LYS A 9 -2.119 -9.826 -3.125 1.00 0.17 C ATOM 113 C LYS A 9 -2.993 -8.669 -2.681 1.00 0.14 C ATOM 114 O LYS A 9 -2.497 -7.701 -2.120 1.00 0.17 O ATOM 115 CB LYS A 9 -1.877 -10.789 -1.954 1.00 0.22 C ATOM 116 CG LYS A 9 -3.145 -11.450 -1.436 1.00 0.33 C ATOM 117 CD LYS A 9 -3.785 -12.342 -2.487 1.00 1.11 C ATOM 118 CE LYS A 9 -5.149 -12.840 -2.040 1.00 1.47 C ATOM 119 NZ LYS A 9 -5.762 -13.749 -3.043 1.00 2.36 N ATOM 0 H LYS A 9 -0.512 -8.493 -3.103 1.00 0.15 H new ATOM 0 HA LYS A 9 -2.612 -10.394 -3.914 1.00 0.17 H new ATOM 0 HB2 LYS A 9 -1.177 -11.563 -2.270 1.00 0.22 H new ATOM 0 HB3 LYS A 9 -1.403 -10.244 -1.138 1.00 0.22 H new ATOM 0 HG2 LYS A 9 -2.911 -12.041 -0.551 1.00 0.33 H new ATOM 0 HG3 LYS A 9 -3.856 -10.683 -1.129 1.00 0.33 H new ATOM 0 HD2 LYS A 9 -3.887 -11.790 -3.421 1.00 1.11 H new ATOM 0 HD3 LYS A 9 -3.134 -13.193 -2.689 1.00 1.11 H new ATOM 0 HE2 LYS A 9 -5.051 -13.362 -1.088 1.00 1.47 H new ATOM 0 HE3 LYS A 9 -5.809 -11.989 -1.870 1.00 1.47 H new ATOM 0 HZ1 LYS A 9 -6.691 -14.067 -2.701 1.00 2.36 H new ATOM 0 HZ2 LYS A 9 -5.879 -13.243 -3.944 1.00 2.36 H new ATOM 0 HZ3 LYS A 9 -5.145 -14.574 -3.187 1.00 2.36 H new ATOM 133 N LEU A 10 -4.278 -8.746 -2.957 1.00 0.13 N ATOM 134 CA LEU A 10 -5.184 -7.683 -2.587 1.00 0.13 C ATOM 135 C LEU A 10 -6.585 -8.229 -2.403 1.00 0.13 C ATOM 136 O LEU A 10 -6.983 -9.174 -3.086 1.00 0.17 O ATOM 137 CB LEU A 10 -5.154 -6.588 -3.653 1.00 0.13 C ATOM 138 CG LEU A 10 -6.171 -5.465 -3.486 1.00 0.16 C ATOM 139 CD1 LEU A 10 -5.553 -4.145 -3.900 1.00 0.20 C ATOM 140 CD2 LEU A 10 -7.417 -5.744 -4.314 1.00 0.18 C ATOM 0 H LEU A 10 -4.717 -9.533 -3.436 1.00 0.13 H new ATOM 0 HA LEU A 10 -4.867 -7.250 -1.638 1.00 0.13 H new ATOM 0 HB2 LEU A 10 -4.156 -6.149 -3.667 1.00 0.13 H new ATOM 0 HB3 LEU A 10 -5.311 -7.052 -4.627 1.00 0.13 H new ATOM 0 HG LEU A 10 -6.461 -5.410 -2.437 1.00 0.16 H new ATOM 0 HD11 LEU A 10 -6.285 -3.347 -3.778 1.00 0.20 H new ATOM 0 HD12 LEU A 10 -4.684 -3.939 -3.276 1.00 0.20 H new ATOM 0 HD13 LEU A 10 -5.245 -4.199 -4.944 1.00 0.20 H new ATOM 0 HD21 LEU A 10 -8.131 -4.931 -4.182 1.00 0.18 H new ATOM 0 HD22 LEU A 10 -7.145 -5.820 -5.367 1.00 0.18 H new ATOM 0 HD23 LEU A 10 -7.869 -6.681 -3.987 1.00 0.18 H new ATOM 152 N ASP A 11 -7.321 -7.649 -1.474 1.00 0.14 N ATOM 153 CA ASP A 11 -8.680 -8.086 -1.214 1.00 0.16 C ATOM 154 C ASP A 11 -9.549 -6.913 -0.795 1.00 0.16 C ATOM 155 O ASP A 11 -9.042 -5.924 -0.271 1.00 0.19 O ATOM 156 CB ASP A 11 -8.700 -9.140 -0.106 1.00 0.25 C ATOM 157 CG ASP A 11 -9.917 -10.041 -0.195 1.00 1.08 C ATOM 158 OD1 ASP A 11 -9.860 -11.071 -0.903 1.00 1.94 O ATOM 159 OD2 ASP A 11 -10.939 -9.723 0.449 1.00 1.41 O ATOM 0 H ASP A 11 -7.003 -6.877 -0.889 1.00 0.14 H new ATOM 0 HA ASP A 11 -9.074 -8.517 -2.135 1.00 0.16 H new ATOM 0 HB2 ASP A 11 -7.796 -9.746 -0.167 1.00 0.25 H new ATOM 0 HB3 ASP A 11 -8.687 -8.645 0.865 1.00 0.25 H new ATOM 164 N GLY A 12 -10.845 -7.028 -1.048 1.00 0.23 N ATOM 165 CA GLY A 12 -11.803 -6.067 -0.537 1.00 0.23 C ATOM 166 C GLY A 12 -11.686 -4.694 -1.167 1.00 0.20 C ATOM 167 O GLY A 12 -11.295 -4.562 -2.328 1.00 0.27 O ATOM 0 H GLY A 12 -11.254 -7.779 -1.605 1.00 0.23 H new ATOM 0 HA2 GLY A 12 -12.810 -6.448 -0.703 1.00 0.23 H new ATOM 0 HA3 GLY A 12 -11.671 -5.974 0.541 1.00 0.23 H new ATOM 171 N SER A 13 -12.024 -3.674 -0.394 1.00 0.18 N ATOM 172 CA SER A 13 -12.013 -2.311 -0.865 1.00 0.18 C ATOM 173 C SER A 13 -10.749 -1.610 -0.395 1.00 0.15 C ATOM 174 O SER A 13 -10.454 -1.595 0.801 1.00 0.19 O ATOM 175 CB SER A 13 -13.243 -1.590 -0.325 1.00 0.23 C ATOM 176 OG SER A 13 -14.430 -2.312 -0.621 1.00 1.16 O ATOM 0 H SER A 13 -12.313 -3.775 0.579 1.00 0.18 H new ATOM 0 HA SER A 13 -12.032 -2.299 -1.955 1.00 0.18 H new ATOM 0 HB2 SER A 13 -13.150 -1.464 0.754 1.00 0.23 H new ATOM 0 HB3 SER A 13 -13.303 -0.592 -0.759 1.00 0.23 H new ATOM 0 HG SER A 13 -15.204 -1.830 -0.263 1.00 1.16 H new ATOM 182 N VAL A 14 -9.988 -1.057 -1.325 1.00 0.13 N ATOM 183 CA VAL A 14 -8.753 -0.377 -0.972 1.00 0.12 C ATOM 184 C VAL A 14 -8.602 0.947 -1.723 1.00 0.11 C ATOM 185 O VAL A 14 -9.125 1.129 -2.824 1.00 0.13 O ATOM 186 CB VAL A 14 -7.502 -1.246 -1.239 1.00 0.16 C ATOM 187 CG1 VAL A 14 -7.679 -2.657 -0.698 1.00 0.19 C ATOM 188 CG2 VAL A 14 -7.180 -1.264 -2.717 1.00 0.20 C ATOM 0 H VAL A 14 -10.201 -1.065 -2.322 1.00 0.13 H new ATOM 0 HA VAL A 14 -8.821 -0.183 0.098 1.00 0.12 H new ATOM 0 HB VAL A 14 -6.660 -0.800 -0.709 1.00 0.16 H new ATOM 0 HG11 VAL A 14 -6.781 -3.240 -0.903 1.00 0.19 H new ATOM 0 HG12 VAL A 14 -7.847 -2.616 0.378 1.00 0.19 H new ATOM 0 HG13 VAL A 14 -8.535 -3.127 -1.181 1.00 0.19 H new ATOM 0 HG21 VAL A 14 -6.297 -1.880 -2.890 1.00 0.20 H new ATOM 0 HG22 VAL A 14 -8.024 -1.678 -3.268 1.00 0.20 H new ATOM 0 HG23 VAL A 14 -6.986 -0.248 -3.060 1.00 0.20 H new ATOM 198 N THR A 15 -7.885 1.855 -1.099 1.00 0.10 N ATOM 199 CA THR A 15 -7.613 3.175 -1.640 1.00 0.10 C ATOM 200 C THR A 15 -6.268 3.648 -1.114 1.00 0.10 C ATOM 201 O THR A 15 -5.799 3.143 -0.102 1.00 0.10 O ATOM 202 CB THR A 15 -8.709 4.186 -1.234 1.00 0.13 C ATOM 203 OG1 THR A 15 -9.589 3.600 -0.259 1.00 0.17 O ATOM 204 CG2 THR A 15 -9.514 4.629 -2.444 1.00 0.17 C ATOM 0 H THR A 15 -7.465 1.697 -0.183 1.00 0.10 H new ATOM 0 HA THR A 15 -7.600 3.112 -2.728 1.00 0.10 H new ATOM 0 HB THR A 15 -8.219 5.059 -0.802 1.00 0.13 H new ATOM 0 HG1 THR A 15 -9.062 3.101 0.399 1.00 0.17 H new ATOM 0 HG21 THR A 15 -10.279 5.340 -2.132 1.00 0.17 H new ATOM 0 HG22 THR A 15 -8.851 5.103 -3.168 1.00 0.17 H new ATOM 0 HG23 THR A 15 -9.990 3.762 -2.902 1.00 0.17 H new ATOM 212 N VAL A 16 -5.627 4.575 -1.799 1.00 0.10 N ATOM 213 CA VAL A 16 -4.399 5.144 -1.278 1.00 0.11 C ATOM 214 C VAL A 16 -4.385 6.659 -1.442 1.00 0.11 C ATOM 215 O VAL A 16 -4.774 7.192 -2.479 1.00 0.12 O ATOM 216 CB VAL A 16 -3.141 4.509 -1.923 1.00 0.12 C ATOM 217 CG1 VAL A 16 -2.694 5.243 -3.164 1.00 0.12 C ATOM 218 CG2 VAL A 16 -2.007 4.429 -0.921 1.00 0.16 C ATOM 0 H VAL A 16 -5.928 4.945 -2.701 1.00 0.10 H new ATOM 0 HA VAL A 16 -4.368 4.912 -0.213 1.00 0.11 H new ATOM 0 HB VAL A 16 -3.419 3.500 -2.228 1.00 0.12 H new ATOM 0 HG11 VAL A 16 -1.810 4.757 -3.576 1.00 0.12 H new ATOM 0 HG12 VAL A 16 -3.494 5.227 -3.904 1.00 0.12 H new ATOM 0 HG13 VAL A 16 -2.455 6.276 -2.910 1.00 0.12 H new ATOM 0 HG21 VAL A 16 -1.134 3.980 -1.395 1.00 0.16 H new ATOM 0 HG22 VAL A 16 -1.757 5.432 -0.574 1.00 0.16 H new ATOM 0 HG23 VAL A 16 -2.314 3.818 -0.072 1.00 0.16 H new ATOM 228 N GLN A 17 -3.980 7.337 -0.386 1.00 0.12 N ATOM 229 CA GLN A 17 -3.849 8.781 -0.373 1.00 0.12 C ATOM 230 C GLN A 17 -2.396 9.161 -0.567 1.00 0.13 C ATOM 231 O GLN A 17 -1.605 9.067 0.363 1.00 0.13 O ATOM 232 CB GLN A 17 -4.358 9.327 0.962 1.00 0.14 C ATOM 233 CG GLN A 17 -5.687 10.042 0.857 1.00 0.21 C ATOM 234 CD GLN A 17 -6.218 10.480 2.206 1.00 0.29 C ATOM 235 OE1 GLN A 17 -5.452 10.782 3.116 1.00 0.50 O ATOM 236 NE2 GLN A 17 -7.532 10.505 2.347 1.00 0.51 N ATOM 0 H GLN A 17 -3.729 6.895 0.498 1.00 0.12 H new ATOM 0 HA GLN A 17 -4.440 9.208 -1.183 1.00 0.12 H new ATOM 0 HB2 GLN A 17 -4.453 8.503 1.669 1.00 0.14 H new ATOM 0 HB3 GLN A 17 -3.617 10.014 1.370 1.00 0.14 H new ATOM 0 HG2 GLN A 17 -5.577 10.914 0.213 1.00 0.21 H new ATOM 0 HG3 GLN A 17 -6.413 9.384 0.380 1.00 0.21 H new ATOM 0 HE21 GLN A 17 -8.134 10.246 1.565 1.00 0.51 H new ATOM 0 HE22 GLN A 17 -7.944 10.783 3.238 1.00 0.51 H new ATOM 245 N SER A 18 -2.046 9.588 -1.768 1.00 0.16 N ATOM 246 CA SER A 18 -0.657 9.876 -2.095 1.00 0.21 C ATOM 247 C SER A 18 -0.094 10.996 -1.214 1.00 0.24 C ATOM 248 O SER A 18 -0.812 11.552 -0.382 1.00 0.25 O ATOM 249 CB SER A 18 -0.545 10.264 -3.570 1.00 0.28 C ATOM 250 OG SER A 18 -1.391 11.363 -3.865 1.00 1.25 O ATOM 0 H SER A 18 -2.702 9.743 -2.533 1.00 0.16 H new ATOM 0 HA SER A 18 -0.070 8.977 -1.907 1.00 0.21 H new ATOM 0 HB2 SER A 18 0.488 10.520 -3.806 1.00 0.28 H new ATOM 0 HB3 SER A 18 -0.814 9.413 -4.196 1.00 0.28 H new ATOM 0 HG SER A 18 -1.087 11.798 -4.689 1.00 1.25 H new ATOM 256 N ILE A 19 1.174 11.342 -1.394 1.00 0.29 N ATOM 257 CA ILE A 19 1.774 12.429 -0.620 1.00 0.33 C ATOM 258 C ILE A 19 1.030 13.742 -0.846 1.00 0.40 C ATOM 259 O ILE A 19 1.048 14.636 -0.001 1.00 0.59 O ATOM 260 CB ILE A 19 3.262 12.628 -0.951 1.00 0.37 C ATOM 261 CG1 ILE A 19 3.473 12.741 -2.463 1.00 0.44 C ATOM 262 CG2 ILE A 19 4.088 11.494 -0.369 1.00 0.37 C ATOM 263 CD1 ILE A 19 4.931 12.787 -2.867 1.00 0.53 C ATOM 0 H ILE A 19 1.803 10.894 -2.060 1.00 0.29 H new ATOM 0 HA ILE A 19 1.692 12.139 0.428 1.00 0.33 H new ATOM 0 HB ILE A 19 3.595 13.562 -0.498 1.00 0.37 H new ATOM 0 HG12 ILE A 19 2.995 11.893 -2.953 1.00 0.44 H new ATOM 0 HG13 ILE A 19 2.975 13.640 -2.825 1.00 0.44 H new ATOM 0 HG21 ILE A 19 5.139 11.648 -0.611 1.00 0.37 H new ATOM 0 HG22 ILE A 19 3.964 11.472 0.714 1.00 0.37 H new ATOM 0 HG23 ILE A 19 3.754 10.546 -0.791 1.00 0.37 H new ATOM 0 HD11 ILE A 19 5.006 12.867 -3.951 1.00 0.53 H new ATOM 0 HD12 ILE A 19 5.409 13.651 -2.405 1.00 0.53 H new ATOM 0 HD13 ILE A 19 5.429 11.876 -2.535 1.00 0.53 H new ATOM 275 N ASN A 20 0.364 13.839 -1.987 1.00 0.40 N ATOM 276 CA ASN A 20 -0.438 15.008 -2.320 1.00 0.46 C ATOM 277 C ASN A 20 -1.763 14.971 -1.576 1.00 0.40 C ATOM 278 O ASN A 20 -2.462 15.976 -1.470 1.00 0.49 O ATOM 279 CB ASN A 20 -0.703 15.050 -3.825 1.00 0.56 C ATOM 280 CG ASN A 20 0.562 15.223 -4.635 1.00 0.95 C ATOM 281 OD1 ASN A 20 1.502 15.890 -4.206 1.00 1.96 O ATOM 282 ND2 ASN A 20 0.601 14.605 -5.801 1.00 0.83 N ATOM 0 H ASN A 20 0.364 13.114 -2.705 1.00 0.40 H new ATOM 0 HA ASN A 20 0.113 15.900 -2.023 1.00 0.46 H new ATOM 0 HB2 ASN A 20 -1.201 14.129 -4.128 1.00 0.56 H new ATOM 0 HB3 ASN A 20 -1.387 15.869 -4.047 1.00 0.56 H new ATOM 0 HD21 ASN A 20 1.435 14.670 -6.385 1.00 0.83 H new ATOM 0 HD22 ASN A 20 -0.202 14.062 -6.118 1.00 0.83 H new ATOM 289 N GLY A 21 -2.103 13.799 -1.069 1.00 0.31 N ATOM 290 CA GLY A 21 -3.372 13.615 -0.395 1.00 0.29 C ATOM 291 C GLY A 21 -4.420 13.114 -1.351 1.00 0.27 C ATOM 292 O GLY A 21 -5.602 13.016 -1.013 1.00 0.32 O ATOM 0 H GLY A 21 -1.519 12.964 -1.112 1.00 0.31 H new ATOM 0 HA2 GLY A 21 -3.253 12.907 0.425 1.00 0.29 H new ATOM 0 HA3 GLY A 21 -3.696 14.559 0.044 1.00 0.29 H new ATOM 296 N GLN A 22 -3.975 12.793 -2.557 1.00 0.26 N ATOM 297 CA GLN A 22 -4.855 12.304 -3.598 1.00 0.25 C ATOM 298 C GLN A 22 -5.198 10.840 -3.368 1.00 0.19 C ATOM 299 O GLN A 22 -4.320 9.978 -3.392 1.00 0.18 O ATOM 300 CB GLN A 22 -4.196 12.469 -4.963 1.00 0.32 C ATOM 301 CG GLN A 22 -3.974 13.918 -5.371 1.00 0.48 C ATOM 302 CD GLN A 22 -5.267 14.699 -5.530 1.00 1.39 C ATOM 303 OE1 GLN A 22 -6.325 14.036 -5.970 1.00 2.21 O flip ATOM 304 NE2 GLN A 22 -5.303 15.902 -5.278 1.00 2.08 N flip ATOM 0 H GLN A 22 -2.997 12.865 -2.837 1.00 0.26 H new ATOM 0 HA GLN A 22 -5.775 12.888 -3.570 1.00 0.25 H new ATOM 0 HB2 GLN A 22 -3.236 11.953 -4.957 1.00 0.32 H new ATOM 0 HB3 GLN A 22 -4.815 11.981 -5.716 1.00 0.32 H new ATOM 0 HG2 GLN A 22 -3.351 14.408 -4.623 1.00 0.48 H new ATOM 0 HG3 GLN A 22 -3.423 13.944 -6.311 1.00 0.48 H new ATOM 0 HE21 GLN A 22 -4.466 16.378 -4.941 1.00 2.08 H new ATOM 0 HE22 GLN A 22 -6.170 16.424 -5.406 1.00 2.08 H new ATOM 313 N GLU A 23 -6.470 10.572 -3.130 1.00 0.21 N ATOM 314 CA GLU A 23 -6.941 9.210 -2.964 1.00 0.16 C ATOM 315 C GLU A 23 -7.165 8.566 -4.324 1.00 0.19 C ATOM 316 O GLU A 23 -7.965 9.045 -5.129 1.00 0.28 O ATOM 317 CB GLU A 23 -8.233 9.177 -2.141 1.00 0.19 C ATOM 318 CG GLU A 23 -9.007 7.880 -2.257 1.00 0.58 C ATOM 319 CD GLU A 23 -10.431 8.016 -1.767 1.00 0.78 C ATOM 320 OE1 GLU A 23 -11.302 8.400 -2.571 1.00 1.00 O ATOM 321 OE2 GLU A 23 -10.686 7.750 -0.578 1.00 0.97 O ATOM 0 H GLU A 23 -7.197 11.283 -3.047 1.00 0.21 H new ATOM 0 HA GLU A 23 -6.180 8.645 -2.425 1.00 0.16 H new ATOM 0 HB2 GLU A 23 -7.988 9.349 -1.093 1.00 0.19 H new ATOM 0 HB3 GLU A 23 -8.874 10.000 -2.458 1.00 0.19 H new ATOM 0 HG2 GLU A 23 -9.013 7.555 -3.297 1.00 0.58 H new ATOM 0 HG3 GLU A 23 -8.500 7.104 -1.683 1.00 0.58 H new ATOM 328 N ARG A 24 -6.429 7.505 -4.585 1.00 0.21 N ATOM 329 CA ARG A 24 -6.617 6.728 -5.792 1.00 0.30 C ATOM 330 C ARG A 24 -6.969 5.305 -5.408 1.00 0.27 C ATOM 331 O ARG A 24 -6.856 4.925 -4.243 1.00 0.33 O ATOM 332 CB ARG A 24 -5.354 6.743 -6.657 1.00 0.43 C ATOM 333 CG ARG A 24 -4.187 5.982 -6.053 1.00 0.45 C ATOM 334 CD ARG A 24 -2.899 6.226 -6.828 1.00 0.51 C ATOM 335 NE ARG A 24 -1.724 5.699 -6.130 1.00 0.66 N ATOM 336 CZ ARG A 24 -1.139 4.537 -6.413 1.00 0.75 C ATOM 337 NH1 ARG A 24 -1.563 3.798 -7.428 1.00 1.55 N ATOM 338 NH2 ARG A 24 -0.112 4.118 -5.689 1.00 1.22 N ATOM 0 H ARG A 24 -5.690 7.160 -3.972 1.00 0.21 H new ATOM 0 HA ARG A 24 -7.426 7.167 -6.376 1.00 0.30 H new ATOM 0 HB2 ARG A 24 -5.588 6.316 -7.632 1.00 0.43 H new ATOM 0 HB3 ARG A 24 -5.053 7.777 -6.826 1.00 0.43 H new ATOM 0 HG2 ARG A 24 -4.051 6.286 -5.015 1.00 0.45 H new ATOM 0 HG3 ARG A 24 -4.412 4.915 -6.046 1.00 0.45 H new ATOM 0 HD2 ARG A 24 -2.975 5.760 -7.811 1.00 0.51 H new ATOM 0 HD3 ARG A 24 -2.773 7.296 -6.991 1.00 0.51 H new ATOM 0 HE ARG A 24 -1.327 6.260 -5.376 1.00 0.66 H new ATOM 0 HH11 ARG A 24 -2.344 4.118 -8.001 1.00 1.55 H new ATOM 0 HH12 ARG A 24 -1.108 2.909 -7.637 1.00 1.55 H new ATOM 0 HH21 ARG A 24 0.231 4.686 -4.914 1.00 1.22 H new ATOM 0 HH22 ARG A 24 0.336 3.228 -5.906 1.00 1.22 H new ATOM 352 N VAL A 25 -7.377 4.524 -6.381 1.00 0.26 N ATOM 353 CA VAL A 25 -7.774 3.154 -6.120 1.00 0.25 C ATOM 354 C VAL A 25 -6.611 2.228 -6.405 1.00 0.23 C ATOM 355 O VAL A 25 -5.815 2.472 -7.313 1.00 0.32 O ATOM 356 CB VAL A 25 -9.000 2.719 -6.958 1.00 0.31 C ATOM 357 CG1 VAL A 25 -8.626 2.487 -8.415 1.00 0.35 C ATOM 358 CG2 VAL A 25 -9.638 1.474 -6.362 1.00 0.32 C ATOM 0 H VAL A 25 -7.444 4.809 -7.358 1.00 0.26 H new ATOM 0 HA VAL A 25 -8.062 3.094 -5.070 1.00 0.25 H new ATOM 0 HB VAL A 25 -9.727 3.530 -6.930 1.00 0.31 H new ATOM 0 HG11 VAL A 25 -9.511 2.183 -8.974 1.00 0.35 H new ATOM 0 HG12 VAL A 25 -8.228 3.409 -8.840 1.00 0.35 H new ATOM 0 HG13 VAL A 25 -7.871 1.703 -8.476 1.00 0.35 H new ATOM 0 HG21 VAL A 25 -10.499 1.182 -6.964 1.00 0.32 H new ATOM 0 HG22 VAL A 25 -8.911 0.662 -6.351 1.00 0.32 H new ATOM 0 HG23 VAL A 25 -9.963 1.684 -5.343 1.00 0.32 H new ATOM 368 N LEU A 26 -6.493 1.184 -5.617 1.00 0.16 N ATOM 369 CA LEU A 26 -5.420 0.234 -5.807 1.00 0.15 C ATOM 370 C LEU A 26 -5.955 -1.102 -6.259 1.00 0.15 C ATOM 371 O LEU A 26 -7.138 -1.402 -6.096 1.00 0.28 O ATOM 372 CB LEU A 26 -4.607 0.066 -4.533 1.00 0.15 C ATOM 373 CG LEU A 26 -3.828 1.298 -4.092 1.00 0.17 C ATOM 374 CD1 LEU A 26 -2.661 0.876 -3.232 1.00 0.23 C ATOM 375 CD2 LEU A 26 -3.344 2.090 -5.293 1.00 0.32 C ATOM 0 H LEU A 26 -7.122 0.971 -4.843 1.00 0.16 H new ATOM 0 HA LEU A 26 -4.766 0.628 -6.585 1.00 0.15 H new ATOM 0 HB2 LEU A 26 -5.281 -0.225 -3.727 1.00 0.15 H new ATOM 0 HB3 LEU A 26 -3.905 -0.756 -4.675 1.00 0.15 H new ATOM 0 HG LEU A 26 -4.488 1.942 -3.511 1.00 0.17 H new ATOM 0 HD11 LEU A 26 -2.104 1.758 -2.917 1.00 0.23 H new ATOM 0 HD12 LEU A 26 -3.029 0.346 -2.354 1.00 0.23 H new ATOM 0 HD13 LEU A 26 -2.006 0.219 -3.804 1.00 0.23 H new ATOM 0 HD21 LEU A 26 -2.790 2.965 -4.953 1.00 0.32 H new ATOM 0 HD22 LEU A 26 -2.693 1.464 -5.904 1.00 0.32 H new ATOM 0 HD23 LEU A 26 -4.200 2.411 -5.886 1.00 0.32 H new ATOM 387 N LYS A 27 -5.073 -1.897 -6.832 1.00 0.30 N ATOM 388 CA LYS A 27 -5.424 -3.218 -7.336 1.00 0.27 C ATOM 389 C LYS A 27 -4.166 -4.051 -7.455 1.00 0.21 C ATOM 390 O LYS A 27 -3.078 -3.555 -7.181 1.00 0.26 O ATOM 391 CB LYS A 27 -6.152 -3.159 -8.685 1.00 0.42 C ATOM 392 CG LYS A 27 -6.198 -1.790 -9.356 1.00 0.61 C ATOM 393 CD LYS A 27 -6.748 -1.903 -10.768 1.00 0.83 C ATOM 394 CE LYS A 27 -6.728 -0.569 -11.491 1.00 1.09 C ATOM 395 NZ LYS A 27 -7.598 0.436 -10.831 1.00 1.65 N ATOM 0 H LYS A 27 -4.092 -1.649 -6.963 1.00 0.30 H new ATOM 0 HA LYS A 27 -6.115 -3.675 -6.628 1.00 0.27 H new ATOM 0 HB2 LYS A 27 -5.671 -3.861 -9.367 1.00 0.42 H new ATOM 0 HB3 LYS A 27 -7.175 -3.506 -8.540 1.00 0.42 H new ATOM 0 HG2 LYS A 27 -6.821 -1.113 -8.771 1.00 0.61 H new ATOM 0 HG3 LYS A 27 -5.197 -1.359 -9.383 1.00 0.61 H new ATOM 0 HD2 LYS A 27 -6.160 -2.629 -11.330 1.00 0.83 H new ATOM 0 HD3 LYS A 27 -7.770 -2.280 -10.731 1.00 0.83 H new ATOM 0 HE2 LYS A 27 -5.706 -0.193 -11.530 1.00 1.09 H new ATOM 0 HE3 LYS A 27 -7.055 -0.710 -12.521 1.00 1.09 H new ATOM 0 HZ1 LYS A 27 -8.233 0.862 -11.536 1.00 1.65 H new ATOM 0 HZ2 LYS A 27 -8.163 -0.027 -10.091 1.00 1.65 H new ATOM 0 HZ3 LYS A 27 -7.008 1.178 -10.403 1.00 1.65 H new ATOM 409 N LEU A 28 -4.294 -5.310 -7.843 1.00 0.19 N ATOM 410 CA LEU A 28 -3.117 -6.153 -7.959 1.00 0.16 C ATOM 411 C LEU A 28 -2.178 -5.591 -9.010 1.00 0.18 C ATOM 412 O LEU A 28 -2.622 -5.055 -10.030 1.00 0.21 O ATOM 413 CB LEU A 28 -3.451 -7.589 -8.339 1.00 0.15 C ATOM 414 CG LEU A 28 -2.513 -8.613 -7.704 1.00 0.16 C ATOM 415 CD1 LEU A 28 -3.156 -9.216 -6.469 1.00 0.23 C ATOM 416 CD2 LEU A 28 -2.109 -9.695 -8.691 1.00 0.15 C ATOM 0 H LEU A 28 -5.178 -5.761 -8.078 1.00 0.19 H new ATOM 0 HA LEU A 28 -2.648 -6.162 -6.975 1.00 0.16 H new ATOM 0 HB2 LEU A 28 -4.475 -7.809 -8.038 1.00 0.15 H new ATOM 0 HB3 LEU A 28 -3.408 -7.690 -9.423 1.00 0.15 H new ATOM 0 HG LEU A 28 -1.601 -8.095 -7.407 1.00 0.16 H new ATOM 0 HD11 LEU A 28 -2.478 -9.945 -6.025 1.00 0.23 H new ATOM 0 HD12 LEU A 28 -3.366 -8.428 -5.746 1.00 0.23 H new ATOM 0 HD13 LEU A 28 -4.087 -9.710 -6.748 1.00 0.23 H new ATOM 0 HD21 LEU A 28 -1.442 -10.404 -8.201 1.00 0.15 H new ATOM 0 HD22 LEU A 28 -2.999 -10.218 -9.042 1.00 0.15 H new ATOM 0 HD23 LEU A 28 -1.596 -9.241 -9.539 1.00 0.15 H new ATOM 428 N GLY A 29 -0.890 -5.706 -8.764 1.00 0.19 N ATOM 429 CA GLY A 29 0.075 -5.240 -9.724 1.00 0.21 C ATOM 430 C GLY A 29 0.200 -3.731 -9.731 1.00 0.19 C ATOM 431 O GLY A 29 0.880 -3.162 -10.585 1.00 0.24 O ATOM 0 H GLY A 29 -0.495 -6.114 -7.917 1.00 0.19 H new ATOM 0 HA2 GLY A 29 1.047 -5.681 -9.502 1.00 0.21 H new ATOM 0 HA3 GLY A 29 -0.211 -5.583 -10.718 1.00 0.21 H new ATOM 435 N ASP A 30 -0.467 -3.073 -8.788 1.00 0.19 N ATOM 436 CA ASP A 30 -0.391 -1.624 -8.677 1.00 0.16 C ATOM 437 C ASP A 30 0.819 -1.208 -7.853 1.00 0.13 C ATOM 438 O ASP A 30 1.218 -1.891 -6.909 1.00 0.16 O ATOM 439 CB ASP A 30 -1.695 -1.039 -8.109 1.00 0.21 C ATOM 440 CG ASP A 30 -1.502 0.030 -7.085 1.00 1.17 C ATOM 441 OD1 ASP A 30 -1.655 -0.286 -5.900 1.00 1.92 O ATOM 442 OD2 ASP A 30 -1.270 1.195 -7.476 1.00 1.48 O ATOM 0 H ASP A 30 -1.064 -3.520 -8.092 1.00 0.19 H new ATOM 0 HA ASP A 30 -0.265 -1.213 -9.679 1.00 0.16 H new ATOM 0 HB2 ASP A 30 -2.285 -0.634 -8.931 1.00 0.21 H new ATOM 0 HB3 ASP A 30 -2.278 -1.847 -7.667 1.00 0.21 H new ATOM 447 N PRO A 31 1.448 -0.114 -8.271 1.00 0.12 N ATOM 448 CA PRO A 31 2.637 0.431 -7.623 1.00 0.12 C ATOM 449 C PRO A 31 2.336 1.236 -6.366 1.00 0.13 C ATOM 450 O PRO A 31 1.439 2.075 -6.345 1.00 0.22 O ATOM 451 CB PRO A 31 3.213 1.353 -8.693 1.00 0.19 C ATOM 452 CG PRO A 31 2.034 1.792 -9.495 1.00 0.19 C ATOM 453 CD PRO A 31 1.043 0.672 -9.443 1.00 0.18 C ATOM 0 HA PRO A 31 3.302 -0.365 -7.288 1.00 0.12 H new ATOM 0 HB2 PRO A 31 3.726 2.204 -8.246 1.00 0.19 H new ATOM 0 HB3 PRO A 31 3.941 0.831 -9.314 1.00 0.19 H new ATOM 0 HG2 PRO A 31 1.606 2.708 -9.086 1.00 0.19 H new ATOM 0 HG3 PRO A 31 2.323 2.007 -10.524 1.00 0.19 H new ATOM 0 HD2 PRO A 31 0.025 1.046 -9.339 1.00 0.18 H new ATOM 0 HD3 PRO A 31 1.071 0.073 -10.353 1.00 0.18 H new ATOM 461 N ILE A 32 3.113 0.979 -5.331 1.00 0.10 N ATOM 462 CA ILE A 32 3.062 1.757 -4.110 1.00 0.11 C ATOM 463 C ILE A 32 4.207 2.749 -4.102 1.00 0.11 C ATOM 464 O ILE A 32 5.331 2.410 -4.461 1.00 0.12 O ATOM 465 CB ILE A 32 3.164 0.858 -2.861 1.00 0.11 C ATOM 466 CG1 ILE A 32 1.913 -0.002 -2.727 1.00 0.11 C ATOM 467 CG2 ILE A 32 3.380 1.688 -1.608 1.00 0.13 C ATOM 468 CD1 ILE A 32 0.657 0.789 -2.434 1.00 0.13 C ATOM 0 H ILE A 32 3.798 0.223 -5.314 1.00 0.10 H new ATOM 0 HA ILE A 32 2.104 2.277 -4.079 1.00 0.11 H new ATOM 0 HB ILE A 32 4.027 0.203 -2.981 1.00 0.11 H new ATOM 0 HG12 ILE A 32 1.770 -0.565 -3.649 1.00 0.11 H new ATOM 0 HG13 ILE A 32 2.067 -0.730 -1.930 1.00 0.11 H new ATOM 0 HG21 ILE A 32 3.448 1.029 -0.742 1.00 0.13 H new ATOM 0 HG22 ILE A 32 4.304 2.258 -1.704 1.00 0.13 H new ATOM 0 HG23 ILE A 32 2.543 2.374 -1.477 1.00 0.13 H new ATOM 0 HD11 ILE A 32 -0.191 0.109 -2.353 1.00 0.13 H new ATOM 0 HD12 ILE A 32 0.779 1.331 -1.496 1.00 0.13 H new ATOM 0 HD13 ILE A 32 0.477 1.498 -3.242 1.00 0.13 H new ATOM 480 N PHE A 33 3.919 3.963 -3.699 1.00 0.12 N ATOM 481 CA PHE A 33 4.915 5.017 -3.669 1.00 0.13 C ATOM 482 C PHE A 33 5.149 5.477 -2.235 1.00 0.12 C ATOM 483 O PHE A 33 4.272 5.349 -1.375 1.00 0.14 O ATOM 484 CB PHE A 33 4.478 6.185 -4.562 1.00 0.15 C ATOM 485 CG PHE A 33 4.351 5.814 -6.019 1.00 0.17 C ATOM 486 CD1 PHE A 33 5.325 6.178 -6.935 1.00 0.19 C ATOM 487 CD2 PHE A 33 3.253 5.103 -6.470 1.00 0.25 C ATOM 488 CE1 PHE A 33 5.203 5.837 -8.269 1.00 0.22 C ATOM 489 CE2 PHE A 33 3.126 4.760 -7.803 1.00 0.29 C ATOM 490 CZ PHE A 33 4.130 5.134 -8.706 1.00 0.25 C ATOM 0 H PHE A 33 2.993 4.252 -3.383 1.00 0.12 H new ATOM 0 HA PHE A 33 5.857 4.630 -4.058 1.00 0.13 H new ATOM 0 HB2 PHE A 33 3.520 6.565 -4.207 1.00 0.15 H new ATOM 0 HB3 PHE A 33 5.199 6.997 -4.463 1.00 0.15 H new ATOM 0 HD1 PHE A 33 6.189 6.734 -6.603 1.00 0.19 H new ATOM 0 HD2 PHE A 33 2.484 4.812 -5.770 1.00 0.25 H new ATOM 0 HE1 PHE A 33 5.970 6.134 -8.969 1.00 0.22 H new ATOM 0 HE2 PHE A 33 2.262 4.210 -8.145 1.00 0.29 H new ATOM 0 HZ PHE A 33 4.049 4.863 -9.748 1.00 0.25 H new ATOM 500 N PHE A 34 6.345 5.989 -1.975 1.00 0.11 N ATOM 501 CA PHE A 34 6.752 6.350 -0.623 1.00 0.11 C ATOM 502 C PHE A 34 6.009 7.588 -0.146 1.00 0.11 C ATOM 503 O PHE A 34 6.192 8.681 -0.685 1.00 0.18 O ATOM 504 CB PHE A 34 8.260 6.608 -0.579 1.00 0.11 C ATOM 505 CG PHE A 34 8.912 6.217 0.719 1.00 0.12 C ATOM 506 CD1 PHE A 34 8.798 7.032 1.836 1.00 0.15 C ATOM 507 CD2 PHE A 34 9.631 5.040 0.829 1.00 0.14 C ATOM 508 CE1 PHE A 34 9.382 6.684 3.031 1.00 0.17 C ATOM 509 CE2 PHE A 34 10.224 4.685 2.027 1.00 0.16 C ATOM 510 CZ PHE A 34 10.135 5.489 3.104 1.00 0.16 C ATOM 0 H PHE A 34 7.054 6.164 -2.687 1.00 0.11 H new ATOM 0 HA PHE A 34 6.506 5.519 0.039 1.00 0.11 H new ATOM 0 HB2 PHE A 34 8.736 6.059 -1.392 1.00 0.11 H new ATOM 0 HB3 PHE A 34 8.442 7.667 -0.760 1.00 0.11 H new ATOM 0 HD1 PHE A 34 8.241 7.955 1.766 1.00 0.15 H new ATOM 0 HD2 PHE A 34 9.730 4.392 -0.029 1.00 0.14 H new ATOM 0 HE1 PHE A 34 9.267 7.314 3.901 1.00 0.17 H new ATOM 0 HE2 PHE A 34 10.764 3.753 2.100 1.00 0.16 H new ATOM 0 HZ PHE A 34 10.638 5.222 4.022 1.00 0.16 H new ATOM 520 N GLY A 35 5.180 7.415 0.869 1.00 0.10 N ATOM 521 CA GLY A 35 4.451 8.533 1.418 1.00 0.12 C ATOM 522 C GLY A 35 2.955 8.433 1.208 1.00 0.10 C ATOM 523 O GLY A 35 2.214 9.325 1.621 1.00 0.17 O ATOM 0 H GLY A 35 4.999 6.519 1.322 1.00 0.10 H new ATOM 0 HA2 GLY A 35 4.657 8.603 2.486 1.00 0.12 H new ATOM 0 HA3 GLY A 35 4.814 9.454 0.962 1.00 0.12 H new ATOM 527 N GLU A 36 2.491 7.361 0.575 1.00 0.12 N ATOM 528 CA GLU A 36 1.060 7.220 0.338 1.00 0.11 C ATOM 529 C GLU A 36 0.375 6.620 1.558 1.00 0.11 C ATOM 530 O GLU A 36 0.956 5.823 2.283 1.00 0.16 O ATOM 531 CB GLU A 36 0.753 6.369 -0.893 1.00 0.14 C ATOM 532 CG GLU A 36 1.448 6.824 -2.152 1.00 0.17 C ATOM 533 CD GLU A 36 0.977 6.068 -3.374 1.00 0.28 C ATOM 534 OE1 GLU A 36 1.373 4.901 -3.544 1.00 0.28 O ATOM 535 OE2 GLU A 36 0.205 6.643 -4.173 1.00 0.52 O ATOM 0 H GLU A 36 3.067 6.596 0.225 1.00 0.12 H new ATOM 0 HA GLU A 36 0.672 8.222 0.153 1.00 0.11 H new ATOM 0 HB2 GLU A 36 1.038 5.337 -0.687 1.00 0.14 H new ATOM 0 HB3 GLU A 36 -0.323 6.374 -1.064 1.00 0.14 H new ATOM 0 HG2 GLU A 36 1.271 7.890 -2.297 1.00 0.17 H new ATOM 0 HG3 GLU A 36 2.524 6.692 -2.038 1.00 0.17 H new ATOM 542 N THR A 37 -0.857 7.023 1.769 1.00 0.11 N ATOM 543 CA THR A 37 -1.640 6.594 2.910 1.00 0.12 C ATOM 544 C THR A 37 -2.710 5.603 2.479 1.00 0.11 C ATOM 545 O THR A 37 -3.695 5.983 1.858 1.00 0.12 O ATOM 546 CB THR A 37 -2.310 7.808 3.571 1.00 0.13 C ATOM 547 OG1 THR A 37 -1.333 8.831 3.803 1.00 0.16 O ATOM 548 CG2 THR A 37 -2.961 7.418 4.880 1.00 0.14 C ATOM 0 H THR A 37 -1.351 7.664 1.148 1.00 0.11 H new ATOM 0 HA THR A 37 -0.973 6.110 3.623 1.00 0.12 H new ATOM 0 HB THR A 37 -3.083 8.184 2.900 1.00 0.13 H new ATOM 0 HG1 THR A 37 -1.763 9.605 4.223 1.00 0.16 H new ATOM 0 HG21 THR A 37 -3.429 8.294 5.329 1.00 0.14 H new ATOM 0 HG22 THR A 37 -3.719 6.656 4.697 1.00 0.14 H new ATOM 0 HG23 THR A 37 -2.205 7.022 5.559 1.00 0.14 H new ATOM 556 N VAL A 38 -2.523 4.340 2.804 1.00 0.12 N ATOM 557 CA VAL A 38 -3.430 3.313 2.323 1.00 0.12 C ATOM 558 C VAL A 38 -4.679 3.244 3.187 1.00 0.13 C ATOM 559 O VAL A 38 -4.603 3.116 4.408 1.00 0.16 O ATOM 560 CB VAL A 38 -2.771 1.923 2.269 1.00 0.15 C ATOM 561 CG1 VAL A 38 -3.593 0.990 1.393 1.00 0.15 C ATOM 562 CG2 VAL A 38 -1.343 2.015 1.758 1.00 0.16 C ATOM 0 H VAL A 38 -1.762 4.001 3.392 1.00 0.12 H new ATOM 0 HA VAL A 38 -3.702 3.597 1.306 1.00 0.12 H new ATOM 0 HB VAL A 38 -2.738 1.519 3.281 1.00 0.15 H new ATOM 0 HG11 VAL A 38 -3.119 0.009 1.361 1.00 0.15 H new ATOM 0 HG12 VAL A 38 -4.597 0.894 1.806 1.00 0.15 H new ATOM 0 HG13 VAL A 38 -3.653 1.397 0.384 1.00 0.15 H new ATOM 0 HG21 VAL A 38 -0.902 1.019 1.730 1.00 0.16 H new ATOM 0 HG22 VAL A 38 -1.342 2.440 0.754 1.00 0.16 H new ATOM 0 HG23 VAL A 38 -0.759 2.652 2.422 1.00 0.16 H new ATOM 572 N LEU A 39 -5.819 3.349 2.530 1.00 0.15 N ATOM 573 CA LEU A 39 -7.117 3.288 3.175 1.00 0.15 C ATOM 574 C LEU A 39 -7.841 2.035 2.733 1.00 0.17 C ATOM 575 O LEU A 39 -8.301 1.950 1.592 1.00 0.27 O ATOM 576 CB LEU A 39 -7.955 4.506 2.785 1.00 0.16 C ATOM 577 CG LEU A 39 -7.281 5.862 2.982 1.00 0.16 C ATOM 578 CD1 LEU A 39 -6.922 6.469 1.633 1.00 0.20 C ATOM 579 CD2 LEU A 39 -8.185 6.794 3.770 1.00 0.27 C ATOM 0 H LEU A 39 -5.870 3.481 1.520 1.00 0.15 H new ATOM 0 HA LEU A 39 -6.973 3.277 4.255 1.00 0.15 H new ATOM 0 HB2 LEU A 39 -8.237 4.410 1.737 1.00 0.16 H new ATOM 0 HB3 LEU A 39 -8.877 4.491 3.366 1.00 0.16 H new ATOM 0 HG LEU A 39 -6.363 5.719 3.551 1.00 0.16 H new ATOM 0 HD11 LEU A 39 -6.442 7.436 1.785 1.00 0.20 H new ATOM 0 HD12 LEU A 39 -6.239 5.804 1.105 1.00 0.20 H new ATOM 0 HD13 LEU A 39 -7.828 6.603 1.042 1.00 0.20 H new ATOM 0 HD21 LEU A 39 -7.690 7.756 3.902 1.00 0.27 H new ATOM 0 HD22 LEU A 39 -9.120 6.938 3.228 1.00 0.27 H new ATOM 0 HD23 LEU A 39 -8.395 6.358 4.746 1.00 0.27 H new ATOM 591 N THR A 40 -7.931 1.057 3.608 1.00 0.14 N ATOM 592 CA THR A 40 -8.640 -0.157 3.278 1.00 0.16 C ATOM 593 C THR A 40 -10.015 -0.148 3.925 1.00 0.18 C ATOM 594 O THR A 40 -10.253 0.566 4.901 1.00 0.22 O ATOM 595 CB THR A 40 -7.867 -1.418 3.709 1.00 0.20 C ATOM 596 OG1 THR A 40 -7.726 -1.454 5.129 1.00 0.23 O ATOM 597 CG2 THR A 40 -6.492 -1.460 3.062 1.00 0.22 C ATOM 0 H THR A 40 -7.526 1.079 4.544 1.00 0.14 H new ATOM 0 HA THR A 40 -8.742 -0.190 2.193 1.00 0.16 H new ATOM 0 HB THR A 40 -8.436 -2.287 3.380 1.00 0.20 H new ATOM 0 HG1 THR A 40 -6.967 -2.026 5.368 1.00 0.23 H new ATOM 0 HG21 THR A 40 -5.967 -2.360 3.382 1.00 0.22 H new ATOM 0 HG22 THR A 40 -6.600 -1.470 1.977 1.00 0.22 H new ATOM 0 HG23 THR A 40 -5.922 -0.581 3.362 1.00 0.22 H new ATOM 605 N GLY A 41 -10.913 -0.924 3.362 1.00 0.22 N ATOM 606 CA GLY A 41 -12.247 -1.033 3.895 1.00 0.27 C ATOM 607 C GLY A 41 -12.750 -2.454 3.849 1.00 0.43 C ATOM 608 O GLY A 41 -12.498 -3.176 2.882 1.00 0.90 O ATOM 0 H GLY A 41 -10.740 -1.490 2.531 1.00 0.22 H new ATOM 0 HA2 GLY A 41 -12.258 -0.676 4.925 1.00 0.27 H new ATOM 0 HA3 GLY A 41 -12.920 -0.390 3.327 1.00 0.27 H new ATOM 637 N SER A 45 -7.506 -6.537 2.264 1.00 0.22 N ATOM 638 CA SER A 45 -6.295 -7.239 2.670 1.00 0.25 C ATOM 639 C SER A 45 -5.270 -7.153 1.555 1.00 0.27 C ATOM 640 O SER A 45 -5.452 -7.736 0.492 1.00 0.49 O ATOM 641 CB SER A 45 -6.609 -8.702 2.952 1.00 0.30 C ATOM 642 OG SER A 45 -7.835 -8.836 3.654 1.00 0.85 O ATOM 0 HA SER A 45 -5.900 -6.777 3.575 1.00 0.25 H new ATOM 0 HB2 SER A 45 -6.662 -9.253 2.013 1.00 0.30 H new ATOM 0 HB3 SER A 45 -5.802 -9.144 3.536 1.00 0.30 H new ATOM 0 HG SER A 45 -8.427 -8.089 3.424 1.00 0.85 H new ATOM 648 N VAL A 46 -4.197 -6.440 1.793 1.00 0.15 N ATOM 649 CA VAL A 46 -3.274 -6.108 0.720 1.00 0.13 C ATOM 650 C VAL A 46 -1.845 -6.511 1.056 1.00 0.14 C ATOM 651 O VAL A 46 -1.338 -6.200 2.127 1.00 0.25 O ATOM 652 CB VAL A 46 -3.309 -4.602 0.416 1.00 0.16 C ATOM 653 CG1 VAL A 46 -2.673 -4.297 -0.928 1.00 0.21 C ATOM 654 CG2 VAL A 46 -4.732 -4.070 0.490 1.00 0.21 C ATOM 0 H VAL A 46 -3.937 -6.078 2.710 1.00 0.15 H new ATOM 0 HA VAL A 46 -3.598 -6.669 -0.157 1.00 0.13 H new ATOM 0 HB VAL A 46 -2.720 -4.090 1.178 1.00 0.16 H new ATOM 0 HG11 VAL A 46 -2.713 -3.224 -1.114 1.00 0.21 H new ATOM 0 HG12 VAL A 46 -1.634 -4.626 -0.922 1.00 0.21 H new ATOM 0 HG13 VAL A 46 -3.215 -4.822 -1.715 1.00 0.21 H new ATOM 0 HG21 VAL A 46 -4.733 -3.002 0.271 1.00 0.21 H new ATOM 0 HG22 VAL A 46 -5.353 -4.590 -0.239 1.00 0.21 H new ATOM 0 HG23 VAL A 46 -5.131 -4.236 1.491 1.00 0.21 H new ATOM 664 N THR A 47 -1.211 -7.203 0.129 1.00 0.14 N ATOM 665 CA THR A 47 0.183 -7.573 0.248 1.00 0.14 C ATOM 666 C THR A 47 1.019 -6.731 -0.696 1.00 0.12 C ATOM 667 O THR A 47 0.946 -6.884 -1.920 1.00 0.12 O ATOM 668 CB THR A 47 0.406 -9.055 -0.079 1.00 0.16 C ATOM 669 OG1 THR A 47 -0.339 -9.873 0.833 1.00 0.19 O ATOM 670 CG2 THR A 47 1.884 -9.416 -0.018 1.00 0.17 C ATOM 0 H THR A 47 -1.653 -7.525 -0.732 1.00 0.14 H new ATOM 0 HA THR A 47 0.483 -7.398 1.281 1.00 0.14 H new ATOM 0 HB THR A 47 0.057 -9.236 -1.095 1.00 0.16 H new ATOM 0 HG1 THR A 47 -0.298 -10.808 0.542 1.00 0.19 H new ATOM 0 HG21 THR A 47 2.011 -10.473 -0.254 1.00 0.17 H new ATOM 0 HG22 THR A 47 2.436 -8.814 -0.740 1.00 0.17 H new ATOM 0 HG23 THR A 47 2.265 -9.220 0.984 1.00 0.17 H new ATOM 678 N ILE A 48 1.783 -5.828 -0.126 1.00 0.10 N ATOM 679 CA ILE A 48 2.665 -4.986 -0.900 1.00 0.10 C ATOM 680 C ILE A 48 4.071 -5.551 -0.885 1.00 0.10 C ATOM 681 O ILE A 48 4.772 -5.487 0.125 1.00 0.13 O ATOM 682 CB ILE A 48 2.663 -3.550 -0.360 1.00 0.11 C ATOM 683 CG1 ILE A 48 1.252 -2.985 -0.484 1.00 0.12 C ATOM 684 CG2 ILE A 48 3.665 -2.687 -1.120 1.00 0.13 C ATOM 685 CD1 ILE A 48 0.993 -1.793 0.398 1.00 0.15 C ATOM 0 H ILE A 48 1.811 -5.657 0.879 1.00 0.10 H new ATOM 0 HA ILE A 48 2.303 -4.963 -1.928 1.00 0.10 H new ATOM 0 HB ILE A 48 2.963 -3.550 0.688 1.00 0.11 H new ATOM 0 HG12 ILE A 48 1.074 -2.702 -1.522 1.00 0.12 H new ATOM 0 HG13 ILE A 48 0.535 -3.768 -0.240 1.00 0.12 H new ATOM 0 HG21 ILE A 48 3.648 -1.673 -0.721 1.00 0.13 H new ATOM 0 HG22 ILE A 48 4.665 -3.105 -1.006 1.00 0.13 H new ATOM 0 HG23 ILE A 48 3.399 -2.666 -2.177 1.00 0.13 H new ATOM 0 HD11 ILE A 48 -0.031 -1.449 0.253 1.00 0.15 H new ATOM 0 HD12 ILE A 48 1.137 -2.074 1.441 1.00 0.15 H new ATOM 0 HD13 ILE A 48 1.685 -0.992 0.139 1.00 0.15 H new ATOM 697 N ALA A 49 4.456 -6.138 -1.999 1.00 0.09 N ATOM 698 CA ALA A 49 5.797 -6.648 -2.155 1.00 0.10 C ATOM 699 C ALA A 49 6.729 -5.497 -2.488 1.00 0.09 C ATOM 700 O ALA A 49 6.703 -4.966 -3.600 1.00 0.11 O ATOM 701 CB ALA A 49 5.844 -7.711 -3.239 1.00 0.14 C ATOM 0 H ALA A 49 3.854 -6.273 -2.812 1.00 0.09 H new ATOM 0 HA ALA A 49 6.118 -7.113 -1.223 1.00 0.10 H new ATOM 0 HB1 ALA A 49 6.864 -8.082 -3.341 1.00 0.14 H new ATOM 0 HB2 ALA A 49 5.183 -8.535 -2.970 1.00 0.14 H new ATOM 0 HB3 ALA A 49 5.519 -7.280 -4.186 1.00 0.14 H new ATOM 707 N PHE A 50 7.522 -5.088 -1.518 1.00 0.09 N ATOM 708 CA PHE A 50 8.423 -3.969 -1.701 1.00 0.10 C ATOM 709 C PHE A 50 9.562 -4.340 -2.623 1.00 0.12 C ATOM 710 O PHE A 50 10.035 -5.476 -2.636 1.00 0.16 O ATOM 711 CB PHE A 50 8.950 -3.466 -0.361 1.00 0.11 C ATOM 712 CG PHE A 50 7.914 -2.707 0.410 1.00 0.13 C ATOM 713 CD1 PHE A 50 7.250 -3.293 1.473 1.00 0.27 C ATOM 714 CD2 PHE A 50 7.591 -1.409 0.055 1.00 0.22 C ATOM 715 CE1 PHE A 50 6.285 -2.594 2.167 1.00 0.32 C ATOM 716 CE2 PHE A 50 6.626 -0.707 0.746 1.00 0.28 C ATOM 717 CZ PHE A 50 5.973 -1.302 1.803 1.00 0.28 C ATOM 0 H PHE A 50 7.560 -5.515 -0.593 1.00 0.09 H new ATOM 0 HA PHE A 50 7.862 -3.159 -2.166 1.00 0.10 H new ATOM 0 HB2 PHE A 50 9.293 -4.313 0.233 1.00 0.11 H new ATOM 0 HB3 PHE A 50 9.815 -2.825 -0.531 1.00 0.11 H new ATOM 0 HD1 PHE A 50 7.489 -4.306 1.761 1.00 0.27 H new ATOM 0 HD2 PHE A 50 8.101 -0.940 -0.773 1.00 0.22 H new ATOM 0 HE1 PHE A 50 5.773 -3.059 2.996 1.00 0.32 H new ATOM 0 HE2 PHE A 50 6.383 0.306 0.460 1.00 0.28 H new ATOM 0 HZ PHE A 50 5.216 -0.756 2.347 1.00 0.28 H new ATOM 727 N VAL A 51 10.003 -3.352 -3.377 1.00 0.11 N ATOM 728 CA VAL A 51 10.967 -3.545 -4.442 1.00 0.14 C ATOM 729 C VAL A 51 12.374 -3.820 -3.888 1.00 0.16 C ATOM 730 O VAL A 51 13.339 -3.963 -4.640 1.00 0.25 O ATOM 731 CB VAL A 51 10.965 -2.308 -5.368 1.00 0.15 C ATOM 732 CG1 VAL A 51 11.712 -1.141 -4.746 1.00 0.16 C ATOM 733 CG2 VAL A 51 11.509 -2.647 -6.738 1.00 0.19 C ATOM 0 H VAL A 51 9.699 -2.385 -3.266 1.00 0.11 H new ATOM 0 HA VAL A 51 10.677 -4.423 -5.019 1.00 0.14 H new ATOM 0 HB VAL A 51 9.928 -1.996 -5.493 1.00 0.15 H new ATOM 0 HG11 VAL A 51 11.689 -0.290 -5.427 1.00 0.16 H new ATOM 0 HG12 VAL A 51 11.237 -0.866 -3.804 1.00 0.16 H new ATOM 0 HG13 VAL A 51 12.747 -1.429 -4.560 1.00 0.16 H new ATOM 0 HG21 VAL A 51 11.494 -1.756 -7.366 1.00 0.19 H new ATOM 0 HG22 VAL A 51 12.533 -3.008 -6.644 1.00 0.19 H new ATOM 0 HG23 VAL A 51 10.892 -3.422 -7.193 1.00 0.19 H new ATOM 743 N ASP A 52 12.478 -3.888 -2.563 1.00 0.17 N ATOM 744 CA ASP A 52 13.746 -4.201 -1.903 1.00 0.21 C ATOM 745 C ASP A 52 13.836 -5.695 -1.606 1.00 0.24 C ATOM 746 O ASP A 52 14.923 -6.243 -1.430 1.00 0.33 O ATOM 747 CB ASP A 52 13.880 -3.415 -0.595 1.00 0.28 C ATOM 748 CG ASP A 52 15.254 -3.554 0.032 1.00 0.56 C ATOM 749 OD1 ASP A 52 15.401 -4.345 0.985 1.00 0.75 O ATOM 750 OD2 ASP A 52 16.197 -2.877 -0.426 1.00 0.72 O ATOM 0 H ASP A 52 11.699 -3.731 -1.923 1.00 0.17 H new ATOM 0 HA ASP A 52 14.556 -3.917 -2.575 1.00 0.21 H new ATOM 0 HB2 ASP A 52 13.677 -2.361 -0.786 1.00 0.28 H new ATOM 0 HB3 ASP A 52 13.126 -3.762 0.111 1.00 0.28 H new ATOM 755 N GLY A 53 12.683 -6.354 -1.573 1.00 0.21 N ATOM 756 CA GLY A 53 12.649 -7.770 -1.260 1.00 0.26 C ATOM 757 C GLY A 53 11.726 -8.087 -0.100 1.00 0.24 C ATOM 758 O GLY A 53 11.332 -9.237 0.092 1.00 0.27 O ATOM 0 H GLY A 53 11.772 -5.933 -1.757 1.00 0.21 H new ATOM 0 HA2 GLY A 53 12.325 -8.325 -2.140 1.00 0.26 H new ATOM 0 HA3 GLY A 53 13.657 -8.110 -1.022 1.00 0.26 H new ATOM 762 N THR A 54 11.383 -7.070 0.676 1.00 0.22 N ATOM 763 CA THR A 54 10.479 -7.233 1.806 1.00 0.22 C ATOM 764 C THR A 54 9.023 -7.192 1.348 1.00 0.19 C ATOM 765 O THR A 54 8.717 -6.628 0.300 1.00 0.25 O ATOM 766 CB THR A 54 10.722 -6.131 2.854 1.00 0.26 C ATOM 767 OG1 THR A 54 10.814 -4.854 2.205 1.00 0.29 O ATOM 768 CG2 THR A 54 11.995 -6.398 3.639 1.00 0.36 C ATOM 0 H THR A 54 11.719 -6.116 0.543 1.00 0.22 H new ATOM 0 HA THR A 54 10.678 -8.206 2.256 1.00 0.22 H new ATOM 0 HB THR A 54 9.882 -6.129 3.549 1.00 0.26 H new ATOM 0 HG1 THR A 54 10.967 -4.156 2.876 1.00 0.29 H new ATOM 0 HG21 THR A 54 12.143 -5.605 4.372 1.00 0.36 H new ATOM 0 HG22 THR A 54 11.912 -7.356 4.152 1.00 0.36 H new ATOM 0 HG23 THR A 54 12.844 -6.425 2.957 1.00 0.36 H new ATOM 776 N ASP A 55 8.129 -7.799 2.122 1.00 0.21 N ATOM 777 CA ASP A 55 6.704 -7.797 1.787 1.00 0.19 C ATOM 778 C ASP A 55 5.886 -7.420 3.010 1.00 0.25 C ATOM 779 O ASP A 55 6.226 -7.803 4.131 1.00 0.44 O ATOM 780 CB ASP A 55 6.234 -9.171 1.292 1.00 0.24 C ATOM 781 CG ASP A 55 7.199 -9.842 0.338 1.00 0.80 C ATOM 782 OD1 ASP A 55 7.421 -9.293 -0.763 1.00 1.51 O ATOM 783 OD2 ASP A 55 7.748 -10.907 0.678 1.00 0.80 O ATOM 0 H ASP A 55 8.361 -8.297 2.981 1.00 0.21 H new ATOM 0 HA ASP A 55 6.560 -7.069 0.989 1.00 0.19 H new ATOM 0 HB2 ASP A 55 6.077 -9.822 2.152 1.00 0.24 H new ATOM 0 HB3 ASP A 55 5.269 -9.058 0.798 1.00 0.24 H new ATOM 788 N VAL A 56 4.814 -6.675 2.805 1.00 0.16 N ATOM 789 CA VAL A 56 3.940 -6.285 3.893 1.00 0.21 C ATOM 790 C VAL A 56 2.508 -6.698 3.632 1.00 0.22 C ATOM 791 O VAL A 56 2.151 -7.084 2.519 1.00 0.30 O ATOM 792 CB VAL A 56 3.973 -4.774 4.121 1.00 0.27 C ATOM 793 CG1 VAL A 56 5.283 -4.357 4.753 1.00 1.39 C ATOM 794 CG2 VAL A 56 3.697 -4.046 2.825 1.00 1.29 C ATOM 0 H VAL A 56 4.528 -6.327 1.890 1.00 0.16 H new ATOM 0 HA VAL A 56 4.309 -6.797 4.781 1.00 0.21 H new ATOM 0 HB VAL A 56 3.185 -4.498 4.822 1.00 0.27 H new ATOM 0 HG11 VAL A 56 5.286 -3.278 4.907 1.00 1.39 H new ATOM 0 HG12 VAL A 56 5.401 -4.860 5.713 1.00 1.39 H new ATOM 0 HG13 VAL A 56 6.108 -4.632 4.096 1.00 1.39 H new ATOM 0 HG21 VAL A 56 3.723 -2.970 2.999 1.00 1.29 H new ATOM 0 HG22 VAL A 56 4.456 -4.313 2.089 1.00 1.29 H new ATOM 0 HG23 VAL A 56 2.713 -4.329 2.451 1.00 1.29 H new ATOM 804 N VAL A 57 1.695 -6.595 4.663 1.00 0.17 N ATOM 805 CA VAL A 57 0.284 -6.911 4.553 1.00 0.20 C ATOM 806 C VAL A 57 -0.548 -5.887 5.320 1.00 0.21 C ATOM 807 O VAL A 57 -0.218 -5.515 6.448 1.00 0.30 O ATOM 808 CB VAL A 57 -0.029 -8.346 5.047 1.00 0.28 C ATOM 809 CG1 VAL A 57 0.266 -8.503 6.532 1.00 0.81 C ATOM 810 CG2 VAL A 57 -1.474 -8.721 4.735 1.00 0.78 C ATOM 0 H VAL A 57 1.988 -6.293 5.592 1.00 0.17 H new ATOM 0 HA VAL A 57 0.018 -6.867 3.497 1.00 0.20 H new ATOM 0 HB VAL A 57 0.626 -9.032 4.510 1.00 0.28 H new ATOM 0 HG11 VAL A 57 0.035 -9.522 6.843 1.00 0.81 H new ATOM 0 HG12 VAL A 57 1.320 -8.298 6.717 1.00 0.81 H new ATOM 0 HG13 VAL A 57 -0.345 -7.802 7.100 1.00 0.81 H new ATOM 0 HG21 VAL A 57 -1.672 -9.732 5.090 1.00 0.78 H new ATOM 0 HG22 VAL A 57 -2.147 -8.023 5.233 1.00 0.78 H new ATOM 0 HG23 VAL A 57 -1.637 -8.676 3.658 1.00 0.78 H new ATOM 820 N ILE A 58 -1.599 -5.402 4.684 1.00 0.18 N ATOM 821 CA ILE A 58 -2.473 -4.412 5.284 1.00 0.22 C ATOM 822 C ILE A 58 -3.790 -5.059 5.687 1.00 0.29 C ATOM 823 O ILE A 58 -4.351 -5.855 4.931 1.00 0.32 O ATOM 824 CB ILE A 58 -2.759 -3.258 4.303 1.00 0.22 C ATOM 825 CG1 ILE A 58 -1.454 -2.784 3.658 1.00 0.20 C ATOM 826 CG2 ILE A 58 -3.446 -2.106 5.029 1.00 0.29 C ATOM 827 CD1 ILE A 58 -1.635 -1.622 2.718 1.00 0.25 C ATOM 0 H ILE A 58 -1.869 -5.682 3.741 1.00 0.18 H new ATOM 0 HA ILE A 58 -1.971 -4.010 6.164 1.00 0.22 H new ATOM 0 HB ILE A 58 -3.426 -3.617 3.519 1.00 0.22 H new ATOM 0 HG12 ILE A 58 -0.753 -2.500 4.443 1.00 0.20 H new ATOM 0 HG13 ILE A 58 -1.005 -3.615 3.114 1.00 0.20 H new ATOM 0 HG21 ILE A 58 -3.642 -1.298 4.325 1.00 0.29 H new ATOM 0 HG22 ILE A 58 -4.388 -2.454 5.454 1.00 0.29 H new ATOM 0 HG23 ILE A 58 -2.800 -1.742 5.828 1.00 0.29 H new ATOM 0 HD11 ILE A 58 -0.669 -1.340 2.298 1.00 0.25 H new ATOM 0 HD12 ILE A 58 -2.311 -1.908 1.912 1.00 0.25 H new ATOM 0 HD13 ILE A 58 -2.055 -0.776 3.262 1.00 0.25 H new ATOM 839 N GLY A 59 -4.267 -4.728 6.880 1.00 0.35 N ATOM 840 CA GLY A 59 -5.538 -5.252 7.336 1.00 0.43 C ATOM 841 C GLY A 59 -6.698 -4.468 6.770 1.00 0.50 C ATOM 842 O GLY A 59 -6.496 -3.481 6.070 1.00 1.02 O ATOM 0 H GLY A 59 -3.797 -4.107 7.538 1.00 0.35 H new ATOM 0 HA2 GLY A 59 -5.627 -6.298 7.042 1.00 0.43 H new ATOM 0 HA3 GLY A 59 -5.575 -5.222 8.425 1.00 0.43 H new ATOM 846 N GLY A 60 -7.906 -4.883 7.105 1.00 0.35 N ATOM 847 CA GLY A 60 -9.088 -4.314 6.502 1.00 0.36 C ATOM 848 C GLY A 60 -9.661 -3.210 7.344 1.00 0.33 C ATOM 849 O GLY A 60 -9.515 -3.222 8.569 1.00 0.40 O ATOM 0 H GLY A 60 -8.090 -5.613 7.793 1.00 0.35 H new ATOM 0 HA2 GLY A 60 -8.843 -3.928 5.513 1.00 0.36 H new ATOM 0 HA3 GLY A 60 -9.838 -5.093 6.363 1.00 0.36 H new ATOM 853 N ASP A 61 -10.318 -2.259 6.688 1.00 0.28 N ATOM 854 CA ASP A 61 -10.769 -1.028 7.338 1.00 0.31 C ATOM 855 C ASP A 61 -9.611 -0.366 8.099 1.00 0.29 C ATOM 856 O ASP A 61 -9.812 0.323 9.098 1.00 0.43 O ATOM 857 CB ASP A 61 -11.956 -1.307 8.264 1.00 0.41 C ATOM 858 CG ASP A 61 -12.601 -0.040 8.793 1.00 0.87 C ATOM 859 OD1 ASP A 61 -12.744 0.090 10.031 1.00 0.96 O ATOM 860 OD2 ASP A 61 -12.961 0.835 7.976 1.00 1.26 O ATOM 0 H ASP A 61 -10.553 -2.316 5.697 1.00 0.28 H new ATOM 0 HA ASP A 61 -11.106 -0.333 6.568 1.00 0.31 H new ATOM 0 HB2 ASP A 61 -12.702 -1.891 7.725 1.00 0.41 H new ATOM 0 HB3 ASP A 61 -11.620 -1.916 9.103 1.00 0.41 H new ATOM 865 N SER A 62 -8.397 -0.593 7.617 1.00 0.22 N ATOM 866 CA SER A 62 -7.213 -0.019 8.232 1.00 0.26 C ATOM 867 C SER A 62 -6.680 1.142 7.399 1.00 0.22 C ATOM 868 O SER A 62 -7.007 1.282 6.219 1.00 0.23 O ATOM 869 CB SER A 62 -6.127 -1.084 8.383 1.00 0.32 C ATOM 870 OG SER A 62 -5.076 -0.644 9.230 1.00 1.19 O ATOM 0 H SER A 62 -8.208 -1.173 6.799 1.00 0.22 H new ATOM 0 HA SER A 62 -7.490 0.355 9.218 1.00 0.26 H new ATOM 0 HB2 SER A 62 -6.565 -1.996 8.790 1.00 0.32 H new ATOM 0 HB3 SER A 62 -5.723 -1.334 7.402 1.00 0.32 H new ATOM 0 HG SER A 62 -4.400 -1.349 9.306 1.00 1.19 H new ATOM 876 N ILE A 63 -5.858 1.967 8.027 1.00 0.20 N ATOM 877 CA ILE A 63 -5.230 3.101 7.366 1.00 0.19 C ATOM 878 C ILE A 63 -3.779 3.214 7.818 1.00 0.24 C ATOM 879 O ILE A 63 -3.499 3.306 9.014 1.00 0.38 O ATOM 880 CB ILE A 63 -5.973 4.426 7.663 1.00 0.19 C ATOM 881 CG1 ILE A 63 -7.391 4.379 7.088 1.00 0.19 C ATOM 882 CG2 ILE A 63 -5.207 5.615 7.095 1.00 0.24 C ATOM 883 CD1 ILE A 63 -8.223 5.601 7.407 1.00 0.25 C ATOM 0 H ILE A 63 -5.607 1.870 9.011 1.00 0.20 H new ATOM 0 HA ILE A 63 -5.276 2.929 6.291 1.00 0.19 H new ATOM 0 HB ILE A 63 -6.038 4.549 8.744 1.00 0.19 H new ATOM 0 HG12 ILE A 63 -7.330 4.266 6.006 1.00 0.19 H new ATOM 0 HG13 ILE A 63 -7.899 3.495 7.473 1.00 0.19 H new ATOM 0 HG21 ILE A 63 -5.748 6.535 7.316 1.00 0.24 H new ATOM 0 HG22 ILE A 63 -4.216 5.659 7.547 1.00 0.24 H new ATOM 0 HG23 ILE A 63 -5.108 5.502 6.015 1.00 0.24 H new ATOM 0 HD11 ILE A 63 -9.214 5.492 6.965 1.00 0.25 H new ATOM 0 HD12 ILE A 63 -8.317 5.705 8.488 1.00 0.25 H new ATOM 0 HD13 ILE A 63 -7.739 6.488 6.998 1.00 0.25 H new ATOM 895 N VAL A 64 -2.857 3.187 6.868 1.00 0.15 N ATOM 896 CA VAL A 64 -1.440 3.250 7.188 1.00 0.18 C ATOM 897 C VAL A 64 -0.668 3.986 6.095 1.00 0.15 C ATOM 898 O VAL A 64 -0.921 3.797 4.904 1.00 0.13 O ATOM 899 CB VAL A 64 -0.852 1.832 7.401 1.00 0.23 C ATOM 900 CG1 VAL A 64 -0.975 0.985 6.140 1.00 0.98 C ATOM 901 CG2 VAL A 64 0.596 1.907 7.863 1.00 1.00 C ATOM 0 H VAL A 64 -3.064 3.122 5.871 1.00 0.15 H new ATOM 0 HA VAL A 64 -1.335 3.806 8.120 1.00 0.18 H new ATOM 0 HB VAL A 64 -1.434 1.348 8.185 1.00 0.23 H new ATOM 0 HG11 VAL A 64 -0.553 -0.003 6.323 1.00 0.98 H new ATOM 0 HG12 VAL A 64 -2.026 0.887 5.869 1.00 0.98 H new ATOM 0 HG13 VAL A 64 -0.434 1.465 5.325 1.00 0.98 H new ATOM 0 HG21 VAL A 64 0.985 0.899 8.005 1.00 1.00 H new ATOM 0 HG22 VAL A 64 1.192 2.423 7.110 1.00 1.00 H new ATOM 0 HG23 VAL A 64 0.650 2.453 8.805 1.00 1.00 H new ATOM 911 N GLU A 65 0.249 4.850 6.504 1.00 0.18 N ATOM 912 CA GLU A 65 1.061 5.604 5.565 1.00 0.16 C ATOM 913 C GLU A 65 2.352 4.855 5.258 1.00 0.13 C ATOM 914 O GLU A 65 3.036 4.374 6.166 1.00 0.15 O ATOM 915 CB GLU A 65 1.363 6.998 6.124 1.00 0.22 C ATOM 916 CG GLU A 65 2.063 7.918 5.137 1.00 0.33 C ATOM 917 CD GLU A 65 2.218 9.327 5.670 1.00 0.38 C ATOM 918 OE1 GLU A 65 3.205 9.593 6.387 1.00 0.67 O ATOM 919 OE2 GLU A 65 1.360 10.182 5.367 1.00 0.45 O ATOM 0 H GLU A 65 0.449 5.046 7.485 1.00 0.18 H new ATOM 0 HA GLU A 65 0.504 5.720 4.635 1.00 0.16 H new ATOM 0 HB2 GLU A 65 0.429 7.463 6.439 1.00 0.22 H new ATOM 0 HB3 GLU A 65 1.984 6.895 7.014 1.00 0.22 H new ATOM 0 HG2 GLU A 65 3.046 7.512 4.901 1.00 0.33 H new ATOM 0 HG3 GLU A 65 1.497 7.945 4.206 1.00 0.33 H new ATOM 926 N MET A 66 2.663 4.746 3.973 1.00 0.12 N ATOM 927 CA MET A 66 3.850 4.034 3.510 1.00 0.14 C ATOM 928 C MET A 66 5.112 4.823 3.841 1.00 0.13 C ATOM 929 O MET A 66 5.575 5.635 3.041 1.00 0.17 O ATOM 930 CB MET A 66 3.777 3.792 1.992 1.00 0.19 C ATOM 931 CG MET A 66 2.459 3.193 1.525 1.00 0.30 C ATOM 932 SD MET A 66 1.864 1.871 2.597 1.00 0.88 S ATOM 933 CE MET A 66 2.962 0.543 2.140 1.00 0.31 C ATOM 0 H MET A 66 2.101 5.148 3.222 1.00 0.12 H new ATOM 0 HA MET A 66 3.887 3.073 4.022 1.00 0.14 H new ATOM 0 HB2 MET A 66 3.938 4.738 1.475 1.00 0.19 H new ATOM 0 HB3 MET A 66 4.590 3.127 1.701 1.00 0.19 H new ATOM 0 HG2 MET A 66 1.706 3.980 1.476 1.00 0.30 H new ATOM 0 HG3 MET A 66 2.581 2.805 0.514 1.00 0.30 H new ATOM 0 HE1 MET A 66 2.958 -0.217 2.921 1.00 0.31 H new ATOM 0 HE2 MET A 66 2.627 0.101 1.202 1.00 0.31 H new ATOM 0 HE3 MET A 66 3.973 0.932 2.017 1.00 0.31 H new ATOM 943 N THR A 67 5.658 4.579 5.021 1.00 0.13 N ATOM 944 CA THR A 67 6.840 5.280 5.478 1.00 0.14 C ATOM 945 C THR A 67 8.039 4.342 5.538 1.00 0.15 C ATOM 946 O THR A 67 7.987 3.229 5.012 1.00 0.16 O ATOM 947 CB THR A 67 6.602 5.887 6.870 1.00 0.19 C ATOM 948 OG1 THR A 67 6.149 4.866 7.769 1.00 0.29 O ATOM 949 CG2 THR A 67 5.576 7.008 6.802 1.00 0.29 C ATOM 0 H THR A 67 5.295 3.893 5.683 1.00 0.13 H new ATOM 0 HA THR A 67 7.048 6.078 4.765 1.00 0.14 H new ATOM 0 HB THR A 67 7.542 6.303 7.234 1.00 0.19 H new ATOM 0 HG1 THR A 67 5.999 5.254 8.656 1.00 0.29 H new ATOM 0 HG21 THR A 67 5.424 7.423 7.798 1.00 0.29 H new ATOM 0 HG22 THR A 67 5.936 7.791 6.134 1.00 0.29 H new ATOM 0 HG23 THR A 67 4.632 6.615 6.424 1.00 0.29 H new ATOM 957 N ASP A 68 9.107 4.779 6.189 1.00 0.18 N ATOM 958 CA ASP A 68 10.306 3.959 6.333 1.00 0.23 C ATOM 959 C ASP A 68 10.053 2.833 7.333 1.00 0.25 C ATOM 960 O ASP A 68 10.648 1.757 7.242 1.00 0.34 O ATOM 961 CB ASP A 68 11.494 4.821 6.775 1.00 0.32 C ATOM 962 CG ASP A 68 12.806 4.057 6.799 1.00 1.10 C ATOM 963 OD1 ASP A 68 13.388 3.824 5.720 1.00 2.13 O ATOM 964 OD2 ASP A 68 13.275 3.709 7.902 1.00 0.96 O ATOM 0 H ASP A 68 9.170 5.698 6.627 1.00 0.18 H new ATOM 0 HA ASP A 68 10.549 3.517 5.367 1.00 0.23 H new ATOM 0 HB2 ASP A 68 11.588 5.673 6.101 1.00 0.32 H new ATOM 0 HB3 ASP A 68 11.295 5.222 7.769 1.00 0.32 H new ATOM 969 N GLU A 69 9.143 3.077 8.276 1.00 0.29 N ATOM 970 CA GLU A 69 8.718 2.048 9.216 1.00 0.39 C ATOM 971 C GLU A 69 7.992 0.938 8.471 1.00 0.35 C ATOM 972 O GLU A 69 8.010 -0.229 8.864 1.00 0.49 O ATOM 973 CB GLU A 69 7.800 2.638 10.286 1.00 0.49 C ATOM 974 CG GLU A 69 8.474 3.667 11.173 1.00 0.96 C ATOM 975 CD GLU A 69 7.563 4.168 12.275 1.00 1.71 C ATOM 976 OE1 GLU A 69 6.785 5.110 12.025 1.00 2.51 O ATOM 977 OE2 GLU A 69 7.620 3.624 13.396 1.00 1.93 O ATOM 0 H GLU A 69 8.687 3.980 8.407 1.00 0.29 H new ATOM 0 HA GLU A 69 9.603 1.640 9.705 1.00 0.39 H new ATOM 0 HB2 GLU A 69 6.940 3.099 9.800 1.00 0.49 H new ATOM 0 HB3 GLU A 69 7.418 1.830 10.909 1.00 0.49 H new ATOM 0 HG2 GLU A 69 9.369 3.230 11.616 1.00 0.96 H new ATOM 0 HG3 GLU A 69 8.800 4.510 10.564 1.00 0.96 H new ATOM 984 N ILE A 70 7.354 1.334 7.390 1.00 0.21 N ATOM 985 CA ILE A 70 6.660 0.420 6.507 1.00 0.18 C ATOM 986 C ILE A 70 7.641 -0.266 5.560 1.00 0.18 C ATOM 987 O ILE A 70 7.703 -1.497 5.484 1.00 0.24 O ATOM 988 CB ILE A 70 5.589 1.191 5.706 1.00 0.16 C ATOM 989 CG1 ILE A 70 4.275 1.246 6.482 1.00 0.18 C ATOM 990 CG2 ILE A 70 5.373 0.580 4.341 1.00 0.25 C ATOM 991 CD1 ILE A 70 3.368 0.055 6.243 1.00 0.23 C ATOM 0 H ILE A 70 7.302 2.309 7.096 1.00 0.21 H new ATOM 0 HA ILE A 70 6.175 -0.351 7.106 1.00 0.18 H new ATOM 0 HB ILE A 70 5.952 2.208 5.561 1.00 0.16 H new ATOM 0 HG12 ILE A 70 4.496 1.313 7.547 1.00 0.18 H new ATOM 0 HG13 ILE A 70 3.742 2.157 6.209 1.00 0.18 H new ATOM 0 HG21 ILE A 70 4.613 1.148 3.804 1.00 0.25 H new ATOM 0 HG22 ILE A 70 6.307 0.604 3.780 1.00 0.25 H new ATOM 0 HG23 ILE A 70 5.043 -0.453 4.453 1.00 0.25 H new ATOM 0 HD11 ILE A 70 2.456 0.169 6.829 1.00 0.23 H new ATOM 0 HD12 ILE A 70 3.114 -0.002 5.185 1.00 0.23 H new ATOM 0 HD13 ILE A 70 3.881 -0.859 6.543 1.00 0.23 H new ATOM 1003 N TYR A 71 8.411 0.542 4.862 1.00 0.16 N ATOM 1004 CA TYR A 71 9.366 0.056 3.884 1.00 0.17 C ATOM 1005 C TYR A 71 10.752 -0.005 4.505 1.00 0.27 C ATOM 1006 O TYR A 71 11.577 0.882 4.310 1.00 0.31 O ATOM 1007 CB TYR A 71 9.355 0.965 2.648 1.00 0.15 C ATOM 1008 CG TYR A 71 10.184 0.466 1.482 1.00 0.13 C ATOM 1009 CD1 TYR A 71 10.812 -0.772 1.503 1.00 0.15 C ATOM 1010 CD2 TYR A 71 10.331 1.249 0.354 1.00 0.13 C ATOM 1011 CE1 TYR A 71 11.563 -1.205 0.434 1.00 0.17 C ATOM 1012 CE2 TYR A 71 11.078 0.821 -0.721 1.00 0.14 C ATOM 1013 CZ TYR A 71 11.694 -0.404 -0.678 1.00 0.15 C ATOM 1014 OH TYR A 71 12.446 -0.829 -1.747 1.00 0.21 O ATOM 0 H TYR A 71 8.393 1.558 4.956 1.00 0.16 H new ATOM 0 HA TYR A 71 9.087 -0.950 3.570 1.00 0.17 H new ATOM 0 HB2 TYR A 71 8.324 1.089 2.315 1.00 0.15 H new ATOM 0 HB3 TYR A 71 9.718 1.951 2.937 1.00 0.15 H new ATOM 0 HD1 TYR A 71 10.710 -1.405 2.372 1.00 0.15 H new ATOM 0 HD2 TYR A 71 9.851 2.216 0.314 1.00 0.13 H new ATOM 0 HE1 TYR A 71 12.048 -2.170 0.467 1.00 0.17 H new ATOM 0 HE2 TYR A 71 11.178 1.448 -1.595 1.00 0.14 H new ATOM 0 HH TYR A 71 13.076 -0.124 -2.005 1.00 0.21 H new