USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 344 hydrogens (12 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 NoAdj-H: A 37 TPO H2 : A 37 TPO N : A 36 THR C :(H bumps) USER MOD NoAdj-H: A 46 TPO H2 : A 46 TPO N : A 45 THR C :(H bumps) USER MOD Set 1.1: A 44 SER OG : rot 138:sc= 0.702 USER MOD Set 1.2: A 54 TYR OH : rot 160:sc= 0.778 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.0656 X(o=-0.066,f=-0.13) USER MOD Single : A 32 HIS : no HD1:sc= -0.0107 X(o=-0.011,f=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.0444 USER MOD Single : A 41 THR OG1 : rot 100:sc= 0.731 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 104:sc= 0.573 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 18 0.290 -0.469 -0.357 1.00 0.00 N ATOM 2 CA PRO A 18 1.699 -0.336 -0.006 1.00 0.00 C ATOM 3 C PRO A 18 2.181 1.096 -0.195 1.00 0.00 C ATOM 4 O PRO A 18 1.682 1.821 -1.056 1.00 0.00 O ATOM 5 CB PRO A 18 2.413 -1.314 -0.945 1.00 0.00 C ATOM 6 CG PRO A 18 1.541 -1.372 -2.152 1.00 0.00 C ATOM 7 CD PRO A 18 0.133 -1.244 -1.634 1.00 0.00 C ATOM 0 HA PRO A 18 1.896 -0.562 1.042 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.415 -0.965 -1.195 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.523 -2.297 -0.486 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.779 -0.567 -2.847 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.678 -2.310 -2.691 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.508 -0.721 -2.343 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -0.318 -2.220 -1.457 1.00 0.00 H new ATOM 17 N THR A 19 3.155 1.500 0.614 1.00 0.00 N ATOM 18 CA THR A 19 3.684 2.857 0.559 1.00 0.00 C ATOM 19 C THR A 19 5.202 2.852 0.435 1.00 0.00 C ATOM 20 O THR A 19 5.895 2.177 1.198 1.00 0.00 O ATOM 21 CB THR A 19 3.285 3.671 1.804 1.00 0.00 C ATOM 22 OG1 THR A 19 1.855 3.730 1.900 1.00 0.00 O ATOM 23 CG2 THR A 19 3.842 5.084 1.720 1.00 0.00 C ATOM 0 H THR A 19 3.594 0.905 1.317 1.00 0.00 H new ATOM 0 HA THR A 19 3.251 3.326 -0.325 1.00 0.00 H new ATOM 0 HB THR A 19 3.697 3.182 2.687 1.00 0.00 H new ATOM 0 HG1 THR A 19 1.601 4.247 2.693 1.00 0.00 H new ATOM 0 HG21 THR A 19 3.550 5.644 2.608 1.00 0.00 H new ATOM 0 HG22 THR A 19 4.929 5.043 1.658 1.00 0.00 H new ATOM 0 HG23 THR A 19 3.447 5.579 0.833 1.00 0.00 H new ATOM 31 N ARG A 20 5.714 3.607 -0.530 1.00 0.00 N ATOM 32 CA ARG A 20 7.155 3.732 -0.722 1.00 0.00 C ATOM 33 C ARG A 20 7.636 5.136 -0.378 1.00 0.00 C ATOM 34 O ARG A 20 7.077 6.127 -0.847 1.00 0.00 O ATOM 35 CB ARG A 20 7.584 3.324 -2.124 1.00 0.00 C ATOM 36 CG ARG A 20 9.074 3.454 -2.400 1.00 0.00 C ATOM 37 CD ARG A 20 9.487 3.015 -3.757 1.00 0.00 C ATOM 38 NE ARG A 20 10.910 3.140 -4.025 1.00 0.00 N ATOM 39 CZ ARG A 20 11.496 2.845 -5.201 1.00 0.00 C ATOM 40 NH1 ARG A 20 10.795 2.373 -6.207 1.00 0.00 N ATOM 41 NH2 ARG A 20 12.802 3.020 -5.309 1.00 0.00 N ATOM 0 H ARG A 20 5.153 4.142 -1.192 1.00 0.00 H new ATOM 0 HA ARG A 20 7.633 3.037 -0.032 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.287 2.289 -2.293 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.041 3.933 -2.846 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.367 4.495 -2.263 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.621 2.869 -1.660 1.00 0.00 H new ATOM 0 HD2 ARG A 20 9.195 1.974 -3.893 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.938 3.599 -4.496 1.00 0.00 H new ATOM 0 HE ARG A 20 11.507 3.475 -3.269 1.00 0.00 H new ATOM 0 HH11 ARG A 20 9.791 2.225 -6.104 1.00 0.00 H new ATOM 0 HH12 ARG A 20 11.255 2.155 -7.091 1.00 0.00 H new ATOM 0 HH21 ARG A 20 13.337 3.370 -4.514 1.00 0.00 H new ATOM 0 HH22 ARG A 20 13.274 2.805 -6.187 1.00 0.00 H new ATOM 55 N THR A 21 8.677 5.214 0.444 1.00 0.00 N ATOM 56 CA THR A 21 9.268 6.495 0.813 1.00 0.00 C ATOM 57 C THR A 21 10.435 6.847 -0.101 1.00 0.00 C ATOM 58 O THR A 21 11.422 6.116 -0.173 1.00 0.00 O ATOM 59 CB THR A 21 9.756 6.491 2.274 1.00 0.00 C ATOM 60 OG1 THR A 21 8.648 6.248 3.150 1.00 0.00 O ATOM 61 CG2 THR A 21 10.393 7.827 2.626 1.00 0.00 C ATOM 0 H THR A 21 9.129 4.404 0.868 1.00 0.00 H new ATOM 0 HA THR A 21 8.486 7.246 0.703 1.00 0.00 H new ATOM 0 HB THR A 21 10.500 5.703 2.391 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.960 6.244 4.079 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.732 7.807 3.662 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.244 8.009 1.969 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.660 8.624 2.500 1.00 0.00 H new ATOM 69 N VAL A 22 10.314 7.971 -0.799 1.00 0.00 N ATOM 70 CA VAL A 22 11.355 8.420 -1.715 1.00 0.00 C ATOM 71 C VAL A 22 11.847 9.815 -1.351 1.00 0.00 C ATOM 72 O VAL A 22 11.059 10.755 -1.249 1.00 0.00 O ATOM 73 CB VAL A 22 10.859 8.426 -3.174 1.00 0.00 C ATOM 74 CG1 VAL A 22 11.941 8.959 -4.102 1.00 0.00 C ATOM 75 CG2 VAL A 22 10.436 7.029 -3.598 1.00 0.00 C ATOM 0 H VAL A 22 9.504 8.588 -0.747 1.00 0.00 H new ATOM 0 HA VAL A 22 12.179 7.713 -1.623 1.00 0.00 H new ATOM 0 HB VAL A 22 9.992 9.084 -3.241 1.00 0.00 H new ATOM 0 HG11 VAL A 22 11.574 8.956 -5.128 1.00 0.00 H new ATOM 0 HG12 VAL A 22 12.200 9.977 -3.812 1.00 0.00 H new ATOM 0 HG13 VAL A 22 12.825 8.326 -4.031 1.00 0.00 H new ATOM 0 HG21 VAL A 22 10.089 7.052 -4.631 1.00 0.00 H new ATOM 0 HG22 VAL A 22 11.285 6.351 -3.516 1.00 0.00 H new ATOM 0 HG23 VAL A 22 9.630 6.681 -2.952 1.00 0.00 H new ATOM 85 N ALA A 23 13.155 9.943 -1.154 1.00 0.00 N ATOM 86 CA ALA A 23 13.765 11.237 -0.873 1.00 0.00 C ATOM 87 C ALA A 23 14.016 12.017 -2.158 1.00 0.00 C ATOM 88 O ALA A 23 14.404 11.445 -3.177 1.00 0.00 O ATOM 89 CB ALA A 23 15.060 11.055 -0.097 1.00 0.00 C ATOM 0 H ALA A 23 13.814 9.165 -1.184 1.00 0.00 H new ATOM 0 HA ALA A 23 13.070 11.813 -0.262 1.00 0.00 H new ATOM 0 HB1 ALA A 23 15.503 12.030 0.105 1.00 0.00 H new ATOM 0 HB2 ALA A 23 14.851 10.549 0.846 1.00 0.00 H new ATOM 0 HB3 ALA A 23 15.755 10.455 -0.685 1.00 0.00 H new ATOM 95 N ILE A 24 13.795 13.326 -2.103 1.00 0.00 N ATOM 96 CA ILE A 24 13.940 14.177 -3.276 1.00 0.00 C ATOM 97 C ILE A 24 14.925 15.310 -3.017 1.00 0.00 C ATOM 98 O ILE A 24 14.794 16.048 -2.040 1.00 0.00 O ATOM 99 CB ILE A 24 12.590 14.775 -3.712 1.00 0.00 C ATOM 100 CG1 ILE A 24 11.611 13.661 -4.090 1.00 0.00 C ATOM 101 CG2 ILE A 24 12.784 15.736 -4.875 1.00 0.00 C ATOM 102 CD1 ILE A 24 12.026 12.872 -5.311 1.00 0.00 C ATOM 0 H ILE A 24 13.514 13.821 -1.256 1.00 0.00 H new ATOM 0 HA ILE A 24 14.322 13.543 -4.077 1.00 0.00 H new ATOM 0 HB ILE A 24 12.171 15.332 -2.874 1.00 0.00 H new ATOM 0 HG12 ILE A 24 11.508 12.979 -3.246 1.00 0.00 H new ATOM 0 HG13 ILE A 24 10.629 14.098 -4.268 1.00 0.00 H new ATOM 0 HG21 ILE A 24 11.820 16.149 -5.170 1.00 0.00 H new ATOM 0 HG22 ILE A 24 13.448 16.545 -4.571 1.00 0.00 H new ATOM 0 HG23 ILE A 24 13.224 15.203 -5.718 1.00 0.00 H new ATOM 0 HD11 ILE A 24 11.283 12.101 -5.516 1.00 0.00 H new ATOM 0 HD12 ILE A 24 12.101 13.541 -6.168 1.00 0.00 H new ATOM 0 HD13 ILE A 24 12.994 12.404 -5.130 1.00 0.00 H new ATOM 114 N SER A 25 15.912 15.442 -3.897 1.00 0.00 N ATOM 115 CA SER A 25 16.942 16.464 -3.746 1.00 0.00 C ATOM 116 C SER A 25 16.702 17.632 -4.693 1.00 0.00 C ATOM 117 O SER A 25 17.244 18.720 -4.502 1.00 0.00 O ATOM 118 CB SER A 25 18.313 15.862 -3.985 1.00 0.00 C ATOM 119 OG SER A 25 18.454 15.376 -5.291 1.00 0.00 O ATOM 0 H SER A 25 16.021 14.854 -4.723 1.00 0.00 H new ATOM 0 HA SER A 25 16.895 16.846 -2.726 1.00 0.00 H new ATOM 0 HB2 SER A 25 19.078 16.615 -3.794 1.00 0.00 H new ATOM 0 HB3 SER A 25 18.481 15.051 -3.277 1.00 0.00 H new ATOM 0 HG SER A 25 19.351 14.998 -5.404 1.00 0.00 H new ATOM 125 N ASP A 26 15.886 17.400 -5.715 1.00 0.00 N ATOM 126 CA ASP A 26 15.607 18.420 -6.720 1.00 0.00 C ATOM 127 C ASP A 26 14.320 18.111 -7.475 1.00 0.00 C ATOM 128 O ASP A 26 13.847 16.974 -7.476 1.00 0.00 O ATOM 129 CB ASP A 26 16.776 18.540 -7.701 1.00 0.00 C ATOM 130 CG ASP A 26 16.849 19.875 -8.430 1.00 0.00 C ATOM 131 OD1 ASP A 26 16.017 20.714 -8.179 1.00 0.00 O ATOM 132 OD2 ASP A 26 17.821 20.103 -9.111 1.00 0.00 O ATOM 0 H ASP A 26 15.405 16.514 -5.870 1.00 0.00 H new ATOM 0 HA ASP A 26 15.480 19.371 -6.203 1.00 0.00 H new ATOM 0 HB2 ASP A 26 17.708 18.385 -7.158 1.00 0.00 H new ATOM 0 HB3 ASP A 26 16.700 17.741 -8.438 1.00 0.00 H new ATOM 137 N ALA A 27 13.758 19.130 -8.116 1.00 0.00 N ATOM 138 CA ALA A 27 12.519 18.972 -8.868 1.00 0.00 C ATOM 139 C ALA A 27 12.713 18.042 -10.059 1.00 0.00 C ATOM 140 O ALA A 27 11.753 17.468 -10.574 1.00 0.00 O ATOM 141 CB ALA A 27 12.002 20.327 -9.329 1.00 0.00 C ATOM 0 H ALA A 27 14.141 20.075 -8.130 1.00 0.00 H new ATOM 0 HA ALA A 27 11.779 18.521 -8.207 1.00 0.00 H new ATOM 0 HB1 ALA A 27 11.077 20.192 -9.889 1.00 0.00 H new ATOM 0 HB2 ALA A 27 11.812 20.958 -8.461 1.00 0.00 H new ATOM 0 HB3 ALA A 27 12.746 20.802 -9.968 1.00 0.00 H new ATOM 147 N ALA A 28 13.960 17.896 -10.492 1.00 0.00 N ATOM 148 CA ALA A 28 14.294 16.968 -11.566 1.00 0.00 C ATOM 149 C ALA A 28 13.935 15.536 -11.188 1.00 0.00 C ATOM 150 O ALA A 28 13.703 14.695 -12.056 1.00 0.00 O ATOM 151 CB ALA A 28 15.772 17.071 -11.916 1.00 0.00 C ATOM 0 H ALA A 28 14.757 18.409 -10.115 1.00 0.00 H new ATOM 0 HA ALA A 28 13.706 17.242 -12.442 1.00 0.00 H new ATOM 0 HB1 ALA A 28 16.005 16.372 -12.719 1.00 0.00 H new ATOM 0 HB2 ALA A 28 15.999 18.086 -12.241 1.00 0.00 H new ATOM 0 HB3 ALA A 28 16.371 16.828 -11.039 1.00 0.00 H new ATOM 157 N GLN A 29 13.891 15.266 -9.888 1.00 0.00 N ATOM 158 CA GLN A 29 13.638 13.919 -9.394 1.00 0.00 C ATOM 159 C GLN A 29 12.151 13.683 -9.168 1.00 0.00 C ATOM 160 O GLN A 29 11.731 12.574 -8.839 1.00 0.00 O ATOM 161 CB GLN A 29 14.404 13.674 -8.091 1.00 0.00 C ATOM 162 CG GLN A 29 15.908 13.851 -8.209 1.00 0.00 C ATOM 163 CD GLN A 29 16.526 12.898 -9.215 1.00 0.00 C ATOM 164 OE1 GLN A 29 16.247 11.696 -9.204 1.00 0.00 O ATOM 165 NE2 GLN A 29 17.372 13.430 -10.090 1.00 0.00 N ATOM 0 H GLN A 29 14.028 15.964 -9.157 1.00 0.00 H new ATOM 0 HA GLN A 29 13.986 13.218 -10.153 1.00 0.00 H new ATOM 0 HB2 GLN A 29 14.028 14.356 -7.328 1.00 0.00 H new ATOM 0 HB3 GLN A 29 14.195 12.662 -7.745 1.00 0.00 H new ATOM 0 HG2 GLN A 29 16.128 14.877 -8.502 1.00 0.00 H new ATOM 0 HG3 GLN A 29 16.367 13.693 -7.233 1.00 0.00 H new ATOM 0 HE21 GLN A 29 17.573 14.430 -10.062 1.00 0.00 H new ATOM 0 HE22 GLN A 29 17.820 12.839 -10.790 1.00 0.00 H new ATOM 174 N LEU A 30 11.358 14.734 -9.346 1.00 0.00 N ATOM 175 CA LEU A 30 9.916 14.649 -9.141 1.00 0.00 C ATOM 176 C LEU A 30 9.206 14.181 -10.404 1.00 0.00 C ATOM 177 O LEU A 30 9.665 14.438 -11.517 1.00 0.00 O ATOM 178 CB LEU A 30 9.364 16.008 -8.690 1.00 0.00 C ATOM 179 CG LEU A 30 9.815 16.467 -7.298 1.00 0.00 C ATOM 180 CD1 LEU A 30 9.312 17.878 -7.025 1.00 0.00 C ATOM 181 CD2 LEU A 30 9.295 15.495 -6.249 1.00 0.00 C ATOM 0 H LEU A 30 11.689 15.655 -9.632 1.00 0.00 H new ATOM 0 HA LEU A 30 9.728 13.913 -8.359 1.00 0.00 H new ATOM 0 HB2 LEU A 30 9.662 16.763 -9.418 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.275 15.963 -8.705 1.00 0.00 H new ATOM 0 HG LEU A 30 10.904 16.480 -7.254 1.00 0.00 H new ATOM 0 HD11 LEU A 30 9.637 18.195 -6.034 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.715 18.559 -7.774 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.223 17.891 -7.071 1.00 0.00 H new ATOM 0 HD21 LEU A 30 9.616 15.821 -5.260 1.00 0.00 H new ATOM 0 HD22 LEU A 30 8.206 15.467 -6.287 1.00 0.00 H new ATOM 0 HD23 LEU A 30 9.690 14.499 -6.448 1.00 0.00 H new ATOM 193 N PRO A 31 8.084 13.492 -10.226 1.00 0.00 N ATOM 194 CA PRO A 31 7.253 13.077 -11.349 1.00 0.00 C ATOM 195 C PRO A 31 6.702 14.282 -12.102 1.00 0.00 C ATOM 196 O PRO A 31 6.955 15.427 -11.729 1.00 0.00 O ATOM 197 CB PRO A 31 6.142 12.242 -10.706 1.00 0.00 C ATOM 198 CG PRO A 31 6.677 11.887 -9.361 1.00 0.00 C ATOM 199 CD PRO A 31 7.519 13.063 -8.942 1.00 0.00 C ATOM 0 HA PRO A 31 7.807 12.508 -12.096 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.214 12.808 -10.628 1.00 0.00 H new ATOM 0 HB3 PRO A 31 5.923 11.351 -11.295 1.00 0.00 H new ATOM 0 HG2 PRO A 31 5.869 11.710 -8.651 1.00 0.00 H new ATOM 0 HG3 PRO A 31 7.271 10.974 -9.403 1.00 0.00 H new ATOM 0 HD2 PRO A 31 6.924 13.847 -8.473 1.00 0.00 H new ATOM 0 HD3 PRO A 31 8.292 12.780 -8.228 1.00 0.00 H new ATOM 207 N HIS A 32 5.949 14.016 -13.164 1.00 0.00 N ATOM 208 CA HIS A 32 5.292 15.074 -13.922 1.00 0.00 C ATOM 209 C HIS A 32 3.791 15.088 -13.662 1.00 0.00 C ATOM 210 O HIS A 32 3.063 15.910 -14.216 1.00 0.00 O ATOM 211 CB HIS A 32 5.562 14.913 -15.421 1.00 0.00 C ATOM 212 CG HIS A 32 6.980 15.192 -15.811 1.00 0.00 C ATOM 213 ND1 HIS A 32 7.435 15.060 -17.106 1.00 0.00 N ATOM 214 CD2 HIS A 32 8.043 15.595 -15.077 1.00 0.00 C ATOM 215 CE1 HIS A 32 8.719 15.371 -17.151 1.00 0.00 C ATOM 216 NE2 HIS A 32 9.112 15.699 -15.933 1.00 0.00 N ATOM 0 H HIS A 32 5.779 13.075 -13.520 1.00 0.00 H new ATOM 0 HA HIS A 32 5.707 16.025 -13.588 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.306 13.897 -15.720 1.00 0.00 H new ATOM 0 HB3 HIS A 32 4.904 15.584 -15.974 1.00 0.00 H new ATOM 0 HD2 HIS A 32 8.050 15.797 -14.016 1.00 0.00 H new ATOM 0 HE1 HIS A 32 9.341 15.359 -18.034 1.00 0.00 H new ATOM 0 HE2 HIS A 32 10.056 15.983 -15.671 1.00 0.00 H new ATOM 224 N ASP A 33 3.335 14.171 -12.815 1.00 0.00 N ATOM 225 CA ASP A 33 1.912 14.034 -12.530 1.00 0.00 C ATOM 226 C ASP A 33 1.667 13.799 -11.044 1.00 0.00 C ATOM 227 O ASP A 33 0.612 13.303 -10.649 1.00 0.00 O ATOM 228 CB ASP A 33 1.308 12.890 -13.349 1.00 0.00 C ATOM 229 CG ASP A 33 1.892 11.518 -13.037 1.00 0.00 C ATOM 230 OD1 ASP A 33 2.751 11.438 -12.193 1.00 0.00 O ATOM 231 OD2 ASP A 33 1.368 10.548 -13.530 1.00 0.00 O ATOM 0 H ASP A 33 3.931 13.512 -12.314 1.00 0.00 H new ATOM 0 HA ASP A 33 1.425 14.967 -12.813 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.232 12.862 -13.174 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.453 13.101 -14.408 1.00 0.00 H new ATOM 236 N TYR A 34 2.649 14.157 -10.225 1.00 0.00 N ATOM 237 CA TYR A 34 2.524 14.030 -8.777 1.00 0.00 C ATOM 238 C TYR A 34 1.505 15.017 -8.223 1.00 0.00 C ATOM 239 O TYR A 34 1.140 15.986 -8.888 1.00 0.00 O ATOM 240 CB TYR A 34 3.881 14.241 -8.102 1.00 0.00 C ATOM 241 CG TYR A 34 4.379 15.668 -8.163 1.00 0.00 C ATOM 242 CD1 TYR A 34 3.903 16.628 -7.281 1.00 0.00 C ATOM 243 CD2 TYR A 34 5.327 16.051 -9.100 1.00 0.00 C ATOM 244 CE1 TYR A 34 4.354 17.933 -7.333 1.00 0.00 C ATOM 245 CE2 TYR A 34 5.786 17.353 -9.161 1.00 0.00 C ATOM 246 CZ TYR A 34 5.298 18.291 -8.275 1.00 0.00 C ATOM 247 OH TYR A 34 5.752 19.588 -8.330 1.00 0.00 O ATOM 0 H TYR A 34 3.542 14.538 -10.539 1.00 0.00 H new ATOM 0 HA TYR A 34 2.173 13.021 -8.560 1.00 0.00 H new ATOM 0 HB2 TYR A 34 3.808 13.936 -7.058 1.00 0.00 H new ATOM 0 HB3 TYR A 34 4.616 13.589 -8.574 1.00 0.00 H new ATOM 0 HD1 TYR A 34 3.167 16.350 -6.541 1.00 0.00 H new ATOM 0 HD2 TYR A 34 5.713 15.319 -9.794 1.00 0.00 H new ATOM 0 HE1 TYR A 34 3.971 18.668 -6.641 1.00 0.00 H new ATOM 0 HE2 TYR A 34 6.523 17.635 -9.898 1.00 0.00 H new ATOM 0 HH TYR A 34 6.414 19.673 -9.048 1.00 0.00 H new ATOM 257 N CYS A 35 1.048 14.764 -7.001 1.00 0.00 N ATOM 258 CA CYS A 35 0.132 15.673 -6.322 1.00 0.00 C ATOM 259 C CYS A 35 0.702 16.131 -4.985 1.00 0.00 C ATOM 260 O CYS A 35 1.670 15.560 -4.484 1.00 0.00 O ATOM 261 CB CYS A 35 -1.108 14.806 -6.110 1.00 0.00 C ATOM 262 SG CYS A 35 -1.872 14.205 -7.636 1.00 0.00 S ATOM 0 H CYS A 35 1.297 13.936 -6.460 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.063 16.585 -6.886 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.836 13.950 -5.493 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.846 15.380 -5.551 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.911 13.480 -7.345 1.00 0.00 H new ATOM 268 N THR A 36 0.094 17.165 -4.413 1.00 0.00 N ATOM 269 CA THR A 36 0.552 17.713 -3.141 1.00 0.00 C ATOM 270 C THR A 36 -0.619 17.977 -2.203 1.00 0.00 C ATOM 271 O THR A 36 -1.643 18.525 -2.611 1.00 0.00 O ATOM 272 CB THR A 36 1.340 19.021 -3.340 1.00 0.00 C ATOM 273 OG1 THR A 36 2.454 18.782 -4.211 1.00 0.00 O ATOM 274 CG2 THR A 36 1.847 19.547 -2.007 1.00 0.00 C ATOM 0 H THR A 36 -0.717 17.640 -4.810 1.00 0.00 H new ATOM 0 HA THR A 36 1.210 16.967 -2.696 1.00 0.00 H new ATOM 0 HB THR A 36 0.676 19.764 -3.782 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.954 19.615 -4.338 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.401 20.472 -2.168 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.001 19.741 -1.347 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.502 18.806 -1.549 1.00 0.00 H new HETATM 282 N TPO A 37 -0.462 17.582 -0.944 1.00 0.00 N HETATM 283 CA TPO A 37 -1.504 17.776 0.056 1.00 0.00 C HETATM 284 CB TPO A 37 -1.418 16.722 1.175 1.00 0.00 C HETATM 285 CG2 TPO A 37 -1.309 15.325 0.585 1.00 0.00 C HETATM 286 OG1 TPO A 37 -0.269 16.983 1.993 1.00 0.00 O HETATM 287 P TPO A 37 -0.210 16.458 3.517 1.00 0.00 P HETATM 288 O1P TPO A 37 1.154 16.905 4.106 1.00 0.00 O HETATM 289 O2P TPO A 37 -0.334 14.913 3.476 1.00 0.00 O HETATM 290 O3P TPO A 37 -1.398 17.106 4.273 1.00 0.00 O HETATM 291 C TPO A 37 -1.424 19.166 0.674 1.00 0.00 C HETATM 292 O TPO A 37 -0.410 19.853 0.550 1.00 0.00 O HETATM 0 HG23 TPO A 37 -2.187 15.119 -0.028 1.00 0.00 H new HETATM 0 HG22 TPO A 37 -0.413 15.259 -0.032 1.00 0.00 H new HETATM 0 HG21 TPO A 37 -1.249 14.593 1.391 1.00 0.00 H new HETATM 0 HB TPO A 37 -2.324 16.780 1.779 1.00 0.00 H new HETATM 0 HA TPO A 37 -2.457 17.666 -0.461 1.00 0.00 H new HETATM 0 H TPO A 37 0.205 16.817 -0.843 1.00 0.00 H new ATOM 299 N PRO A 38 -2.498 19.575 1.340 1.00 0.00 N ATOM 300 CA PRO A 38 -2.572 20.906 1.931 1.00 0.00 C ATOM 301 C PRO A 38 -1.397 21.160 2.866 1.00 0.00 C ATOM 302 O PRO A 38 -0.938 22.292 3.009 1.00 0.00 O ATOM 303 CB PRO A 38 -3.912 20.912 2.674 1.00 0.00 C ATOM 304 CG PRO A 38 -4.756 19.938 1.925 1.00 0.00 C ATOM 305 CD PRO A 38 -3.815 18.850 1.482 1.00 0.00 C ATOM 0 HA PRO A 38 -2.516 21.701 1.188 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -3.790 20.614 3.715 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -4.360 21.906 2.677 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -5.549 19.538 2.557 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -5.238 20.412 1.070 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.755 18.045 2.215 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -4.132 18.401 0.541 1.00 0.00 H new ATOM 313 N GLY A 39 -0.914 20.098 3.503 1.00 0.00 N ATOM 314 CA GLY A 39 0.225 20.199 4.407 1.00 0.00 C ATOM 315 C GLY A 39 1.493 20.580 3.654 1.00 0.00 C ATOM 316 O GLY A 39 2.374 21.244 4.200 1.00 0.00 O ATOM 0 H GLY A 39 -1.295 19.156 3.409 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.018 20.943 5.176 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.374 19.247 4.917 1.00 0.00 H new ATOM 320 N GLY A 40 1.579 20.158 2.397 1.00 0.00 N ATOM 321 CA GLY A 40 2.702 20.521 1.542 1.00 0.00 C ATOM 322 C GLY A 40 3.585 19.315 1.249 1.00 0.00 C ATOM 323 O GLY A 40 4.743 19.460 0.859 1.00 0.00 O ATOM 0 H GLY A 40 0.883 19.563 1.948 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.330 20.938 0.606 1.00 0.00 H new ATOM 0 HA3 GLY A 40 3.293 21.299 2.025 1.00 0.00 H new ATOM 327 N THR A 41 3.030 18.121 1.439 1.00 0.00 N ATOM 328 CA THR A 41 3.756 16.887 1.167 1.00 0.00 C ATOM 329 C THR A 41 3.424 16.348 -0.218 1.00 0.00 C ATOM 330 O THR A 41 2.255 16.216 -0.580 1.00 0.00 O ATOM 331 CB THR A 41 3.444 15.804 2.216 1.00 0.00 C ATOM 332 OG1 THR A 41 3.851 16.260 3.513 1.00 0.00 O ATOM 333 CG2 THR A 41 4.176 14.512 1.884 1.00 0.00 C ATOM 0 H THR A 41 2.079 17.983 1.781 1.00 0.00 H new ATOM 0 HA THR A 41 4.817 17.130 1.215 1.00 0.00 H new ATOM 0 HB THR A 41 2.371 15.613 2.210 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.070 16.593 4.003 1.00 0.00 H new ATOM 0 HG21 THR A 41 3.943 13.758 2.636 1.00 0.00 H new ATOM 0 HG22 THR A 41 3.859 14.156 0.904 1.00 0.00 H new ATOM 0 HG23 THR A 41 5.251 14.695 1.874 1.00 0.00 H new ATOM 341 N LEU A 42 4.460 16.036 -0.990 1.00 0.00 N ATOM 342 CA LEU A 42 4.281 15.513 -2.339 1.00 0.00 C ATOM 343 C LEU A 42 4.073 14.004 -2.323 1.00 0.00 C ATOM 344 O LEU A 42 4.651 13.298 -1.497 1.00 0.00 O ATOM 345 CB LEU A 42 5.487 15.877 -3.214 1.00 0.00 C ATOM 346 CG LEU A 42 5.425 17.262 -3.870 1.00 0.00 C ATOM 347 CD1 LEU A 42 5.447 18.347 -2.802 1.00 0.00 C ATOM 348 CD2 LEU A 42 6.594 17.424 -4.829 1.00 0.00 C ATOM 0 H LEU A 42 5.434 16.137 -0.703 1.00 0.00 H new ATOM 0 HA LEU A 42 3.386 15.970 -2.762 1.00 0.00 H new ATOM 0 HB2 LEU A 42 6.388 15.822 -2.603 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.587 15.126 -3.998 1.00 0.00 H new ATOM 0 HG LEU A 42 4.496 17.357 -4.432 1.00 0.00 H new ATOM 0 HD11 LEU A 42 5.403 19.327 -3.278 1.00 0.00 H new ATOM 0 HD12 LEU A 42 4.588 18.225 -2.142 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.366 18.267 -2.221 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.549 18.409 -5.295 1.00 0.00 H new ATOM 0 HD22 LEU A 42 7.531 17.324 -4.281 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.541 16.655 -5.600 1.00 0.00 H new ATOM 360 N PHE A 43 3.246 13.516 -3.239 1.00 0.00 N ATOM 361 CA PHE A 43 3.003 12.083 -3.368 1.00 0.00 C ATOM 362 C PHE A 43 2.579 11.721 -4.785 1.00 0.00 C ATOM 363 O PHE A 43 2.198 12.589 -5.570 1.00 0.00 O ATOM 364 CB PHE A 43 1.938 11.631 -2.368 1.00 0.00 C ATOM 365 CG PHE A 43 0.570 12.187 -2.646 1.00 0.00 C ATOM 366 CD1 PHE A 43 0.231 13.470 -2.246 1.00 0.00 C ATOM 367 CD2 PHE A 43 -0.381 11.427 -3.311 1.00 0.00 C ATOM 368 CE1 PHE A 43 -1.026 13.982 -2.499 1.00 0.00 C ATOM 369 CE2 PHE A 43 -1.640 11.937 -3.568 1.00 0.00 C ATOM 370 CZ PHE A 43 -1.963 13.214 -3.163 1.00 0.00 C ATOM 0 H PHE A 43 2.731 14.092 -3.905 1.00 0.00 H new ATOM 0 HA PHE A 43 3.937 11.565 -3.151 1.00 0.00 H new ATOM 0 HB2 PHE A 43 1.886 10.542 -2.375 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.244 11.929 -1.365 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.960 14.077 -1.730 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -0.135 10.425 -3.632 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -1.277 14.982 -2.178 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -2.371 11.334 -4.087 1.00 0.00 H new ATOM 0 HZ PHE A 43 -2.946 13.613 -3.364 1.00 0.00 H new ATOM 380 N SER A 44 2.647 10.433 -5.106 1.00 0.00 N ATOM 381 CA SER A 44 2.136 9.933 -6.376 1.00 0.00 C ATOM 382 C SER A 44 1.655 8.494 -6.248 1.00 0.00 C ATOM 383 O SER A 44 1.838 7.859 -5.210 1.00 0.00 O ATOM 384 CB SER A 44 3.204 10.039 -7.448 1.00 0.00 C ATOM 385 OG SER A 44 4.249 9.128 -7.241 1.00 0.00 O ATOM 0 H SER A 44 3.051 9.716 -4.503 1.00 0.00 H new ATOM 0 HA SER A 44 1.283 10.548 -6.663 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.756 9.860 -8.425 1.00 0.00 H new ATOM 0 HB3 SER A 44 3.604 11.053 -7.462 1.00 0.00 H new ATOM 0 HG SER A 44 4.507 8.726 -8.097 1.00 0.00 H new ATOM 391 N THR A 45 1.038 7.985 -7.309 1.00 0.00 N ATOM 392 CA THR A 45 0.582 6.600 -7.339 1.00 0.00 C ATOM 393 C THR A 45 0.822 5.970 -8.705 1.00 0.00 C ATOM 394 O THR A 45 0.460 6.540 -9.734 1.00 0.00 O ATOM 395 CB THR A 45 -0.913 6.489 -6.990 1.00 0.00 C ATOM 396 OG1 THR A 45 -1.151 7.070 -5.702 1.00 0.00 O ATOM 397 CG2 THR A 45 -1.350 5.033 -6.973 1.00 0.00 C ATOM 0 H THR A 45 0.842 8.511 -8.160 1.00 0.00 H new ATOM 0 HA THR A 45 1.162 6.063 -6.588 1.00 0.00 H new ATOM 0 HB THR A 45 -1.487 7.022 -7.748 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.103 7.000 -5.482 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.410 4.974 -6.724 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.183 4.591 -7.955 1.00 0.00 H new ATOM 0 HG23 THR A 45 -0.771 4.488 -6.227 1.00 0.00 H new HETATM 405 N TPO A 46 1.435 4.791 -8.708 1.00 0.00 N HETATM 406 CA TPO A 46 1.762 4.101 -9.950 1.00 0.00 C HETATM 407 CB TPO A 46 3.049 3.265 -9.811 1.00 0.00 C HETATM 408 CG2 TPO A 46 4.156 4.093 -9.175 1.00 0.00 C HETATM 409 OG1 TPO A 46 2.788 2.115 -8.996 1.00 0.00 O HETATM 410 P TPO A 46 3.687 0.784 -9.145 1.00 0.00 P HETATM 411 O1P TPO A 46 3.144 -0.255 -8.129 1.00 0.00 O HETATM 412 O2P TPO A 46 5.152 1.179 -8.829 1.00 0.00 O HETATM 413 O3P TPO A 46 3.533 0.287 -10.607 1.00 0.00 O HETATM 414 C TPO A 46 0.624 3.191 -10.391 1.00 0.00 C HETATM 415 O TPO A 46 -0.276 2.883 -9.608 1.00 0.00 O HETATM 0 HG23 TPO A 46 4.364 4.962 -9.799 1.00 0.00 H new HETATM 0 HG22 TPO A 46 3.840 4.424 -8.186 1.00 0.00 H new HETATM 0 HG21 TPO A 46 5.057 3.487 -9.084 1.00 0.00 H new HETATM 0 HB TPO A 46 3.370 2.950 -10.804 1.00 0.00 H new HETATM 0 HA TPO A 46 1.920 4.872 -10.704 1.00 0.00 H new HETATM 0 H TPO A 46 2.036 4.682 -7.891 1.00 0.00 H new ATOM 422 N PRO A 47 0.667 2.764 -11.648 1.00 0.00 N ATOM 423 CA PRO A 47 -0.406 1.962 -12.223 1.00 0.00 C ATOM 424 C PRO A 47 -0.651 0.701 -11.405 1.00 0.00 C ATOM 425 O PRO A 47 -1.771 0.195 -11.344 1.00 0.00 O ATOM 426 CB PRO A 47 0.080 1.645 -13.640 1.00 0.00 C ATOM 427 CG PRO A 47 0.980 2.781 -13.987 1.00 0.00 C ATOM 428 CD PRO A 47 1.675 3.146 -12.703 1.00 0.00 C ATOM 0 HA PRO A 47 -1.364 2.482 -12.230 1.00 0.00 H new ATOM 0 HB2 PRO A 47 0.610 0.693 -13.674 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -0.753 1.571 -14.339 1.00 0.00 H new ATOM 0 HG2 PRO A 47 1.698 2.493 -14.755 1.00 0.00 H new ATOM 0 HG3 PRO A 47 0.414 3.625 -14.381 1.00 0.00 H new ATOM 0 HD2 PRO A 47 2.611 2.601 -12.582 1.00 0.00 H new ATOM 0 HD3 PRO A 47 1.917 4.208 -12.663 1.00 0.00 H new ATOM 436 N GLY A 48 0.405 0.196 -10.776 1.00 0.00 N ATOM 437 CA GLY A 48 0.310 -1.014 -9.969 1.00 0.00 C ATOM 438 C GLY A 48 -0.574 -0.795 -8.749 1.00 0.00 C ATOM 439 O GLY A 48 -1.155 -1.739 -8.213 1.00 0.00 O ATOM 0 H GLY A 48 1.338 0.607 -10.810 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -0.094 -1.826 -10.573 1.00 0.00 H new ATOM 0 HA3 GLY A 48 1.306 -1.320 -9.649 1.00 0.00 H new ATOM 443 N GLY A 49 -0.674 0.456 -8.313 1.00 0.00 N ATOM 444 CA GLY A 49 -1.528 0.809 -7.186 1.00 0.00 C ATOM 445 C GLY A 49 -0.702 1.258 -5.988 1.00 0.00 C ATOM 446 O GLY A 49 -1.235 1.806 -5.023 1.00 0.00 O ATOM 0 H GLY A 49 -0.173 1.244 -8.724 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -2.211 1.606 -7.480 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.140 -0.049 -6.908 1.00 0.00 H new ATOM 450 N THR A 50 0.604 1.022 -6.055 1.00 0.00 N ATOM 451 CA THR A 50 1.508 1.404 -4.976 1.00 0.00 C ATOM 452 C THR A 50 1.585 2.918 -4.833 1.00 0.00 C ATOM 453 O THR A 50 1.724 3.639 -5.821 1.00 0.00 O ATOM 454 CB THR A 50 2.926 0.848 -5.205 1.00 0.00 C ATOM 455 OG1 THR A 50 2.871 -0.581 -5.305 1.00 0.00 O ATOM 456 CG2 THR A 50 3.843 1.236 -4.054 1.00 0.00 C ATOM 0 H THR A 50 1.061 0.568 -6.846 1.00 0.00 H new ATOM 0 HA THR A 50 1.103 0.976 -4.059 1.00 0.00 H new ATOM 0 HB THR A 50 3.321 1.270 -6.129 1.00 0.00 H new ATOM 0 HG1 THR A 50 2.959 -0.847 -6.244 1.00 0.00 H new ATOM 0 HG21 THR A 50 4.841 0.835 -4.232 1.00 0.00 H new ATOM 0 HG22 THR A 50 3.896 2.322 -3.982 1.00 0.00 H new ATOM 0 HG23 THR A 50 3.450 0.829 -3.122 1.00 0.00 H new ATOM 464 N ARG A 51 1.494 3.395 -3.596 1.00 0.00 N ATOM 465 CA ARG A 51 1.596 4.823 -3.317 1.00 0.00 C ATOM 466 C ARG A 51 3.027 5.216 -2.974 1.00 0.00 C ATOM 467 O ARG A 51 3.759 4.449 -2.349 1.00 0.00 O ATOM 468 CB ARG A 51 0.623 5.266 -2.234 1.00 0.00 C ATOM 469 CG ARG A 51 -0.847 5.132 -2.602 1.00 0.00 C ATOM 470 CD ARG A 51 -1.785 5.624 -1.561 1.00 0.00 C ATOM 471 NE ARG A 51 -3.187 5.359 -1.839 1.00 0.00 N ATOM 472 CZ ARG A 51 -4.207 5.690 -1.022 1.00 0.00 C ATOM 473 NH1 ARG A 51 -3.984 6.264 0.139 1.00 0.00 N ATOM 474 NH2 ARG A 51 -5.437 5.399 -1.408 1.00 0.00 N ATOM 0 H ARG A 51 1.350 2.814 -2.770 1.00 0.00 H new ATOM 0 HA ARG A 51 1.314 5.349 -4.229 1.00 0.00 H new ATOM 0 HB2 ARG A 51 0.812 4.681 -1.334 1.00 0.00 H new ATOM 0 HB3 ARG A 51 0.827 6.308 -1.986 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -1.029 5.679 -3.527 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -1.065 4.083 -2.804 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -1.524 5.164 -0.608 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -1.648 6.699 -1.445 1.00 0.00 H new ATOM 0 HE ARG A 51 -3.415 4.889 -2.715 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -3.028 6.465 0.433 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -4.767 6.508 0.746 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -5.595 4.936 -2.303 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -6.229 5.637 -0.811 1.00 0.00 H new ATOM 488 N ILE A 52 3.420 6.416 -3.388 1.00 0.00 N ATOM 489 CA ILE A 52 4.761 6.919 -3.113 1.00 0.00 C ATOM 490 C ILE A 52 4.708 8.269 -2.406 1.00 0.00 C ATOM 491 O ILE A 52 4.088 9.213 -2.896 1.00 0.00 O ATOM 492 CB ILE A 52 5.588 7.059 -4.404 1.00 0.00 C ATOM 493 CG1 ILE A 52 5.723 5.702 -5.101 1.00 0.00 C ATOM 494 CG2 ILE A 52 6.959 7.642 -4.097 1.00 0.00 C ATOM 495 CD1 ILE A 52 6.368 5.778 -6.465 1.00 0.00 C ATOM 0 H ILE A 52 2.829 7.058 -3.915 1.00 0.00 H new ATOM 0 HA ILE A 52 5.243 6.190 -2.462 1.00 0.00 H new ATOM 0 HB ILE A 52 5.068 7.741 -5.077 1.00 0.00 H new ATOM 0 HG12 ILE A 52 6.310 5.036 -4.469 1.00 0.00 H new ATOM 0 HG13 ILE A 52 4.734 5.256 -5.202 1.00 0.00 H new ATOM 0 HG21 ILE A 52 7.530 7.734 -5.021 1.00 0.00 H new ATOM 0 HG22 ILE A 52 6.843 8.626 -3.643 1.00 0.00 H new ATOM 0 HG23 ILE A 52 7.488 6.984 -3.407 1.00 0.00 H new ATOM 0 HD11 ILE A 52 6.429 4.778 -6.895 1.00 0.00 H new ATOM 0 HD12 ILE A 52 5.770 6.417 -7.115 1.00 0.00 H new ATOM 0 HD13 ILE A 52 7.371 6.194 -6.370 1.00 0.00 H new ATOM 507 N ILE A 53 5.362 8.352 -1.253 1.00 0.00 N ATOM 508 CA ILE A 53 5.452 9.606 -0.514 1.00 0.00 C ATOM 509 C ILE A 53 6.830 10.237 -0.665 1.00 0.00 C ATOM 510 O ILE A 53 7.848 9.605 -0.382 1.00 0.00 O ATOM 511 CB ILE A 53 5.154 9.400 0.983 1.00 0.00 C ATOM 512 CG1 ILE A 53 3.782 8.746 1.169 1.00 0.00 C ATOM 513 CG2 ILE A 53 5.218 10.727 1.724 1.00 0.00 C ATOM 514 CD1 ILE A 53 2.638 9.552 0.598 1.00 0.00 C ATOM 0 H ILE A 53 5.838 7.566 -0.810 1.00 0.00 H new ATOM 0 HA ILE A 53 4.702 10.275 -0.937 1.00 0.00 H new ATOM 0 HB ILE A 53 5.911 8.736 1.400 1.00 0.00 H new ATOM 0 HG12 ILE A 53 3.792 7.763 0.698 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.607 8.588 2.233 1.00 0.00 H new ATOM 0 HG21 ILE A 53 5.005 10.564 2.781 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.214 11.156 1.616 1.00 0.00 H new ATOM 0 HG23 ILE A 53 4.481 11.413 1.307 1.00 0.00 H new ATOM 0 HD11 ILE A 53 1.700 9.024 0.769 1.00 0.00 H new ATOM 0 HD12 ILE A 53 2.600 10.526 1.086 1.00 0.00 H new ATOM 0 HD13 ILE A 53 2.788 9.688 -0.473 1.00 0.00 H new ATOM 526 N TYR A 54 6.856 11.488 -1.113 1.00 0.00 N ATOM 527 CA TYR A 54 8.107 12.153 -1.458 1.00 0.00 C ATOM 528 C TYR A 54 8.557 13.092 -0.348 1.00 0.00 C ATOM 529 O TYR A 54 7.830 14.009 0.035 1.00 0.00 O ATOM 530 CB TYR A 54 7.958 12.924 -2.772 1.00 0.00 C ATOM 531 CG TYR A 54 7.725 12.043 -3.978 1.00 0.00 C ATOM 532 CD1 TYR A 54 8.770 11.335 -4.554 1.00 0.00 C ATOM 533 CD2 TYR A 54 6.462 11.921 -4.538 1.00 0.00 C ATOM 534 CE1 TYR A 54 8.563 10.528 -5.656 1.00 0.00 C ATOM 535 CE2 TYR A 54 6.244 11.117 -5.641 1.00 0.00 C ATOM 536 CZ TYR A 54 7.299 10.421 -6.196 1.00 0.00 C ATOM 537 OH TYR A 54 7.087 9.620 -7.295 1.00 0.00 O ATOM 0 H TYR A 54 6.024 12.062 -1.246 1.00 0.00 H new ATOM 0 HA TYR A 54 8.870 11.384 -1.582 1.00 0.00 H new ATOM 0 HB2 TYR A 54 7.127 13.623 -2.679 1.00 0.00 H new ATOM 0 HB3 TYR A 54 8.857 13.518 -2.937 1.00 0.00 H new ATOM 0 HD1 TYR A 54 9.762 11.416 -4.134 1.00 0.00 H new ATOM 0 HD2 TYR A 54 5.635 12.463 -4.105 1.00 0.00 H new ATOM 0 HE1 TYR A 54 9.387 9.984 -6.092 1.00 0.00 H new ATOM 0 HE2 TYR A 54 5.255 11.034 -6.066 1.00 0.00 H new ATOM 0 HH TYR A 54 6.135 9.397 -7.359 1.00 0.00 H new ATOM 547 N ASP A 55 9.760 12.860 0.166 1.00 0.00 N ATOM 548 CA ASP A 55 10.358 13.753 1.151 1.00 0.00 C ATOM 549 C ASP A 55 11.373 14.686 0.503 1.00 0.00 C ATOM 550 O ASP A 55 12.523 14.309 0.277 1.00 0.00 O ATOM 551 CB ASP A 55 11.023 12.951 2.271 1.00 0.00 C ATOM 552 CG ASP A 55 11.644 13.800 3.372 1.00 0.00 C ATOM 553 OD1 ASP A 55 11.663 14.999 3.230 1.00 0.00 O ATOM 554 OD2 ASP A 55 11.950 13.261 4.409 1.00 0.00 O ATOM 0 H ASP A 55 10.341 12.060 -0.084 1.00 0.00 H new ATOM 0 HA ASP A 55 9.559 14.359 1.578 1.00 0.00 H new ATOM 0 HB2 ASP A 55 10.281 12.288 2.716 1.00 0.00 H new ATOM 0 HB3 ASP A 55 11.797 12.318 1.837 1.00 0.00 H new ATOM 559 N ARG A 56 10.942 15.907 0.206 1.00 0.00 N ATOM 560 CA ARG A 56 11.774 16.858 -0.522 1.00 0.00 C ATOM 561 C ARG A 56 12.667 17.649 0.425 1.00 0.00 C ATOM 562 O ARG A 56 12.237 18.054 1.505 1.00 0.00 O ATOM 563 CB ARG A 56 10.950 17.780 -1.410 1.00 0.00 C ATOM 564 CG ARG A 56 11.747 18.534 -2.462 1.00 0.00 C ATOM 565 CD ARG A 56 10.927 19.403 -3.345 1.00 0.00 C ATOM 566 NE ARG A 56 10.436 20.615 -2.709 1.00 0.00 N ATOM 567 CZ ARG A 56 9.553 21.468 -3.265 1.00 0.00 C ATOM 568 NH1 ARG A 56 9.092 21.267 -4.480 1.00 0.00 N ATOM 569 NH2 ARG A 56 9.181 22.526 -2.566 1.00 0.00 N ATOM 0 H ARG A 56 10.020 16.262 0.459 1.00 0.00 H new ATOM 0 HA ARG A 56 12.419 16.278 -1.182 1.00 0.00 H new ATOM 0 HB2 ARG A 56 10.183 17.189 -1.910 1.00 0.00 H new ATOM 0 HB3 ARG A 56 10.434 18.503 -0.779 1.00 0.00 H new ATOM 0 HG2 ARG A 56 12.496 19.148 -1.962 1.00 0.00 H new ATOM 0 HG3 ARG A 56 12.285 17.814 -3.079 1.00 0.00 H new ATOM 0 HD2 ARG A 56 11.522 19.680 -4.216 1.00 0.00 H new ATOM 0 HD3 ARG A 56 10.076 18.829 -3.710 1.00 0.00 H new ATOM 0 HE ARG A 56 10.785 20.835 -1.776 1.00 0.00 H new ATOM 0 HH11 ARG A 56 9.402 20.456 -5.016 1.00 0.00 H new ATOM 0 HH12 ARG A 56 8.424 21.922 -4.887 1.00 0.00 H new ATOM 0 HH21 ARG A 56 9.561 22.679 -1.632 1.00 0.00 H new ATOM 0 HH22 ARG A 56 8.514 23.189 -2.961 1.00 0.00 H new ATOM 583 N LYS A 57 13.912 17.864 0.015 1.00 0.00 N ATOM 584 CA LYS A 57 14.837 18.694 0.778 1.00 0.00 C ATOM 585 C LYS A 57 14.199 20.025 1.156 1.00 0.00 C ATOM 586 O LYS A 57 14.388 20.521 2.267 1.00 0.00 O ATOM 587 CB LYS A 57 16.122 18.933 -0.016 1.00 0.00 C ATOM 588 CG LYS A 57 17.150 19.800 0.698 1.00 0.00 C ATOM 589 CD LYS A 57 18.423 19.938 -0.122 1.00 0.00 C ATOM 590 CE LYS A 57 19.439 20.832 0.575 1.00 0.00 C ATOM 591 NZ LYS A 57 20.698 20.957 -0.207 1.00 0.00 N ATOM 0 H LYS A 57 14.304 17.475 -0.842 1.00 0.00 H new ATOM 0 HA LYS A 57 15.083 18.161 1.697 1.00 0.00 H new ATOM 0 HB2 LYS A 57 16.576 17.970 -0.248 1.00 0.00 H new ATOM 0 HB3 LYS A 57 15.866 19.402 -0.966 1.00 0.00 H new ATOM 0 HG2 LYS A 57 16.728 20.787 0.887 1.00 0.00 H new ATOM 0 HG3 LYS A 57 17.386 19.363 1.668 1.00 0.00 H new ATOM 0 HD2 LYS A 57 18.858 18.953 -0.290 1.00 0.00 H new ATOM 0 HD3 LYS A 57 18.183 20.352 -1.102 1.00 0.00 H new ATOM 0 HE2 LYS A 57 19.007 21.821 0.728 1.00 0.00 H new ATOM 0 HE3 LYS A 57 19.663 20.426 1.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 21.363 21.574 0.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 21.124 20.017 -0.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 20.488 21.368 -1.139 1.00 0.00 H new ATOM 605 N PHE A 58 13.445 20.599 0.225 1.00 0.00 N ATOM 606 CA PHE A 58 12.758 21.862 0.469 1.00 0.00 C ATOM 607 C PHE A 58 11.248 21.666 0.517 1.00 0.00 C ATOM 608 O PHE A 58 10.487 22.505 0.034 1.00 0.00 O ATOM 609 CB PHE A 58 13.121 22.885 -0.610 1.00 0.00 C ATOM 610 CG PHE A 58 14.589 23.192 -0.683 1.00 0.00 C ATOM 611 CD1 PHE A 58 15.201 23.961 0.295 1.00 0.00 C ATOM 612 CD2 PHE A 58 15.362 22.712 -1.730 1.00 0.00 C ATOM 613 CE1 PHE A 58 16.552 24.246 0.230 1.00 0.00 C ATOM 614 CE2 PHE A 58 16.713 22.994 -1.798 1.00 0.00 C ATOM 615 CZ PHE A 58 17.309 23.761 -0.818 1.00 0.00 C ATOM 0 H PHE A 58 13.294 20.210 -0.706 1.00 0.00 H new ATOM 0 HA PHE A 58 13.084 22.238 1.439 1.00 0.00 H new ATOM 0 HB2 PHE A 58 12.789 22.511 -1.579 1.00 0.00 H new ATOM 0 HB3 PHE A 58 12.575 23.809 -0.420 1.00 0.00 H new ATOM 0 HD1 PHE A 58 14.615 24.342 1.118 1.00 0.00 H new ATOM 0 HD2 PHE A 58 14.903 22.111 -2.501 1.00 0.00 H new ATOM 0 HE1 PHE A 58 17.015 24.847 0.998 1.00 0.00 H new ATOM 0 HE2 PHE A 58 17.303 22.614 -2.619 1.00 0.00 H new ATOM 0 HZ PHE A 58 18.365 23.981 -0.871 1.00 0.00 H new ATOM 625 N LEU A 59 10.818 20.554 1.104 1.00 0.00 N ATOM 626 CA LEU A 59 9.401 20.221 1.172 1.00 0.00 C ATOM 627 C LEU A 59 8.617 21.297 1.912 1.00 0.00 C ATOM 628 O LEU A 59 9.056 21.798 2.947 1.00 0.00 O ATOM 629 CB LEU A 59 9.208 18.859 1.850 1.00 0.00 C ATOM 630 CG LEU A 59 7.807 18.250 1.706 1.00 0.00 C ATOM 631 CD1 LEU A 59 7.542 17.887 0.252 1.00 0.00 C ATOM 632 CD2 LEU A 59 7.691 17.024 2.599 1.00 0.00 C ATOM 0 H LEU A 59 11.433 19.867 1.540 1.00 0.00 H new ATOM 0 HA LEU A 59 9.017 20.167 0.153 1.00 0.00 H new ATOM 0 HB2 LEU A 59 9.935 18.159 1.437 1.00 0.00 H new ATOM 0 HB3 LEU A 59 9.434 18.964 2.911 1.00 0.00 H new ATOM 0 HG LEU A 59 7.060 18.980 2.016 1.00 0.00 H new ATOM 0 HD11 LEU A 59 6.545 17.456 0.161 1.00 0.00 H new ATOM 0 HD12 LEU A 59 7.607 18.783 -0.365 1.00 0.00 H new ATOM 0 HD13 LEU A 59 8.283 17.162 -0.083 1.00 0.00 H new ATOM 0 HD21 LEU A 59 6.696 16.592 2.496 1.00 0.00 H new ATOM 0 HD22 LEU A 59 8.439 16.287 2.305 1.00 0.00 H new ATOM 0 HD23 LEU A 59 7.856 17.313 3.637 1.00 0.00 H new ATOM 644 N LEU A 60 7.454 21.650 1.373 1.00 0.00 N ATOM 645 CA LEU A 60 6.620 22.688 1.966 1.00 0.00 C ATOM 646 C LEU A 60 6.164 22.296 3.367 1.00 0.00 C ATOM 647 O LEU A 60 6.038 23.144 4.249 1.00 0.00 O ATOM 648 CB LEU A 60 5.407 22.969 1.070 1.00 0.00 C ATOM 649 CG LEU A 60 5.729 23.631 -0.275 1.00 0.00 C ATOM 650 CD1 LEU A 60 4.478 23.689 -1.141 1.00 0.00 C ATOM 651 CD2 LEU A 60 6.284 25.027 -0.036 1.00 0.00 C ATOM 0 H LEU A 60 7.068 21.232 0.526 1.00 0.00 H new ATOM 0 HA LEU A 60 7.218 23.596 2.049 1.00 0.00 H new ATOM 0 HB2 LEU A 60 4.890 22.028 0.879 1.00 0.00 H new ATOM 0 HB3 LEU A 60 4.713 23.609 1.615 1.00 0.00 H new ATOM 0 HG LEU A 60 6.480 23.041 -0.800 1.00 0.00 H new ATOM 0 HD11 LEU A 60 4.717 24.161 -2.094 1.00 0.00 H new ATOM 0 HD12 LEU A 60 4.111 22.678 -1.318 1.00 0.00 H new ATOM 0 HD13 LEU A 60 3.709 24.270 -0.631 1.00 0.00 H new ATOM 0 HD21 LEU A 60 6.512 25.496 -0.993 1.00 0.00 H new ATOM 0 HD22 LEU A 60 5.545 25.627 0.495 1.00 0.00 H new ATOM 0 HD23 LEU A 60 7.193 24.960 0.561 1.00 0.00 H new ATOM 663 N ASP A 61 5.919 21.004 3.563 1.00 0.00 N ATOM 664 CA ASP A 61 5.547 20.487 4.875 1.00 0.00 C ATOM 665 C ASP A 61 6.761 20.379 5.789 1.00 0.00 C ATOM 666 O ASP A 61 7.298 19.291 5.997 1.00 0.00 O ATOM 667 CB ASP A 61 4.867 19.122 4.739 1.00 0.00 C ATOM 668 CG ASP A 61 4.293 18.574 6.039 1.00 0.00 C ATOM 669 OD1 ASP A 61 4.332 19.272 7.024 1.00 0.00 O ATOM 670 OD2 ASP A 61 3.681 17.533 6.002 1.00 0.00 O ATOM 0 H ASP A 61 5.971 20.296 2.830 1.00 0.00 H new ATOM 0 HA ASP A 61 4.845 21.189 5.324 1.00 0.00 H new ATOM 0 HB2 ASP A 61 4.064 19.201 4.006 1.00 0.00 H new ATOM 0 HB3 ASP A 61 5.589 18.407 4.345 1.00 0.00 H new ATOM 675 N ARG A 62 7.187 21.513 6.334 1.00 0.00 N ATOM 676 CA ARG A 62 8.334 21.546 7.234 1.00 0.00 C ATOM 677 C ARG A 62 7.942 21.111 8.640 1.00 0.00 C ATOM 678 O ARG A 62 7.835 19.945 8.899 1.00 0.00 O ATOM 679 CB ARG A 62 9.019 22.906 7.241 1.00 0.00 C ATOM 680 CG ARG A 62 9.669 23.301 5.926 1.00 0.00 C ATOM 681 CD ARG A 62 10.258 24.665 5.920 1.00 0.00 C ATOM 682 NE ARG A 62 9.282 25.742 5.970 1.00 0.00 N ATOM 683 CZ ARG A 62 9.582 27.034 6.204 1.00 0.00 C ATOM 684 NH1 ARG A 62 10.818 27.410 6.447 1.00 0.00 N ATOM 685 NH2 ARG A 62 8.595 27.913 6.207 1.00 0.00 N ATOM 686 OXT ARG A 62 7.742 21.935 9.489 1.00 0.00 O ATOM 0 H ARG A 62 6.755 22.422 6.168 1.00 0.00 H new ATOM 0 HA ARG A 62 9.062 20.829 6.853 1.00 0.00 H new ATOM 0 HB2 ARG A 62 8.284 23.665 7.509 1.00 0.00 H new ATOM 0 HB3 ARG A 62 9.780 22.909 8.021 1.00 0.00 H new ATOM 0 HG2 ARG A 62 10.451 22.579 5.690 1.00 0.00 H new ATOM 0 HG3 ARG A 62 8.925 23.236 5.132 1.00 0.00 H new ATOM 0 HD2 ARG A 62 10.930 24.761 6.773 1.00 0.00 H new ATOM 0 HD3 ARG A 62 10.864 24.782 5.021 1.00 0.00 H new ATOM 0 HE ARG A 62 8.302 25.502 5.817 1.00 0.00 H new ATOM 0 HH11 ARG A 62 11.568 26.719 6.460 1.00 0.00 H new ATOM 0 HH12 ARG A 62 11.027 28.393 6.622 1.00 0.00 H new ATOM 0 HH21 ARG A 62 7.638 27.606 6.035 1.00 0.00 H new ATOM 0 HH22 ARG A 62 8.791 28.899 6.381 1.00 0.00 H new TER 700 ARG A 62