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 139:sc= 0.715 USER MOD Set 1.2: A 54 TYR OH : rot 163:sc= 0.772 USER MOD Set 2.1: A 25 SER OG : rot 180:sc= -0.356 USER MOD Set 2.2: A 29 GLN : amide:sc= 0.277 K(o=-0.079,f=-3.8!) 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 32 HIS : no HD1:sc= -0.0117 X(o=-0.012,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 USER MOD Single : A 41 THR OG1 : rot 100:sc= 0.751 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 104:sc= 0.702 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 18 0.218 -0.299 -0.558 1.00 0.00 N ATOM 2 CA PRO A 18 1.674 -0.249 -0.508 1.00 0.00 C ATOM 3 C PRO A 18 2.172 1.183 -0.359 1.00 0.00 C ATOM 4 O PRO A 18 1.761 2.074 -1.103 1.00 0.00 O ATOM 5 CB PRO A 18 2.116 -0.878 -1.833 1.00 0.00 C ATOM 6 CG PRO A 18 0.918 -1.626 -2.307 1.00 0.00 C ATOM 7 CD PRO A 18 -0.265 -0.826 -1.832 1.00 0.00 C ATOM 0 HA PRO A 18 2.085 -0.780 0.351 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.419 -0.117 -2.552 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.969 -1.542 -1.692 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.918 -1.721 -3.393 1.00 0.00 H new ATOM 0 HG3 PRO A 18 0.899 -2.637 -1.899 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.527 -0.031 -2.530 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -1.153 -1.445 -1.707 1.00 0.00 H new ATOM 17 N THR A 19 3.059 1.399 0.606 1.00 0.00 N ATOM 18 CA THR A 19 3.627 2.720 0.844 1.00 0.00 C ATOM 19 C THR A 19 5.125 2.733 0.566 1.00 0.00 C ATOM 20 O THR A 19 5.877 1.935 1.124 1.00 0.00 O ATOM 21 CB THR A 19 3.380 3.190 2.290 1.00 0.00 C ATOM 22 OG1 THR A 19 1.969 3.259 2.537 1.00 0.00 O ATOM 23 CG2 THR A 19 3.999 4.561 2.518 1.00 0.00 C ATOM 0 H THR A 19 3.401 0.674 1.237 1.00 0.00 H new ATOM 0 HA THR A 19 3.127 3.405 0.159 1.00 0.00 H new ATOM 0 HB THR A 19 3.841 2.477 2.973 1.00 0.00 H new ATOM 0 HG1 THR A 19 1.812 3.556 3.458 1.00 0.00 H new ATOM 0 HG21 THR A 19 3.815 4.877 3.545 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.073 4.509 2.342 1.00 0.00 H new ATOM 0 HG23 THR A 19 3.553 5.280 1.831 1.00 0.00 H new ATOM 31 N ARG A 20 5.552 3.646 -0.301 1.00 0.00 N ATOM 32 CA ARG A 20 6.962 3.770 -0.648 1.00 0.00 C ATOM 33 C ARG A 20 7.489 5.163 -0.323 1.00 0.00 C ATOM 34 O ARG A 20 6.908 6.168 -0.733 1.00 0.00 O ATOM 35 CB ARG A 20 7.230 3.398 -2.099 1.00 0.00 C ATOM 36 CG ARG A 20 8.677 3.554 -2.543 1.00 0.00 C ATOM 37 CD ARG A 20 8.931 3.156 -3.951 1.00 0.00 C ATOM 38 NE ARG A 20 10.306 3.339 -4.390 1.00 0.00 N ATOM 39 CZ ARG A 20 10.778 2.977 -5.599 1.00 0.00 C ATOM 40 NH1 ARG A 20 10.003 2.379 -6.476 1.00 0.00 N ATOM 41 NH2 ARG A 20 12.049 3.216 -5.870 1.00 0.00 N ATOM 0 H ARG A 20 4.941 4.311 -0.776 1.00 0.00 H new ATOM 0 HA ARG A 20 7.508 3.055 -0.033 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.927 2.363 -2.256 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.600 4.015 -2.740 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.975 4.594 -2.413 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.312 2.957 -1.889 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.660 2.107 -4.074 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.275 3.733 -4.603 1.00 0.00 H new ATOM 0 HE ARG A 20 10.959 3.772 -3.736 1.00 0.00 H new ATOM 0 HH11 ARG A 20 9.029 2.183 -6.246 1.00 0.00 H new ATOM 0 HH12 ARG A 20 10.376 2.111 -7.387 1.00 0.00 H new ATOM 0 HH21 ARG A 20 12.644 3.663 -5.172 1.00 0.00 H new ATOM 0 HH22 ARG A 20 12.435 2.953 -6.777 1.00 0.00 H new ATOM 55 N THR A 21 8.592 5.214 0.415 1.00 0.00 N ATOM 56 CA THR A 21 9.209 6.483 0.783 1.00 0.00 C ATOM 57 C THR A 21 10.376 6.816 -0.137 1.00 0.00 C ATOM 58 O THR A 21 11.338 6.055 -0.237 1.00 0.00 O ATOM 59 CB THR A 21 9.707 6.468 2.240 1.00 0.00 C ATOM 60 OG1 THR A 21 8.601 6.244 3.124 1.00 0.00 O ATOM 61 CG2 THR A 21 10.372 7.791 2.591 1.00 0.00 C ATOM 0 H THR A 21 9.078 4.391 0.771 1.00 0.00 H new ATOM 0 HA THR A 21 8.439 7.247 0.679 1.00 0.00 H new ATOM 0 HB THR A 21 10.437 5.666 2.350 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.920 6.233 4.051 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.718 7.762 3.624 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.222 7.958 1.929 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.654 8.602 2.471 1.00 0.00 H new ATOM 69 N VAL A 22 10.285 7.958 -0.811 1.00 0.00 N ATOM 70 CA VAL A 22 11.342 8.404 -1.711 1.00 0.00 C ATOM 71 C VAL A 22 11.824 9.801 -1.344 1.00 0.00 C ATOM 72 O VAL A 22 11.033 10.740 -1.262 1.00 0.00 O ATOM 73 CB VAL A 22 10.873 8.401 -3.178 1.00 0.00 C ATOM 74 CG1 VAL A 22 11.966 8.944 -4.087 1.00 0.00 C ATOM 75 CG2 VAL A 22 10.472 6.999 -3.607 1.00 0.00 C ATOM 0 H VAL A 22 9.488 8.592 -0.751 1.00 0.00 H new ATOM 0 HA VAL A 22 12.166 7.699 -1.602 1.00 0.00 H new ATOM 0 HB VAL A 22 10.000 9.049 -3.262 1.00 0.00 H new ATOM 0 HG11 VAL A 22 11.618 8.935 -5.120 1.00 0.00 H new ATOM 0 HG12 VAL A 22 12.208 9.966 -3.795 1.00 0.00 H new ATOM 0 HG13 VAL A 22 12.856 8.321 -3.998 1.00 0.00 H new ATOM 0 HG21 VAL A 22 10.143 7.016 -4.646 1.00 0.00 H new ATOM 0 HG22 VAL A 22 11.327 6.330 -3.508 1.00 0.00 H new ATOM 0 HG23 VAL A 22 9.658 6.644 -2.975 1.00 0.00 H new ATOM 85 N ALA A 23 13.129 9.932 -1.124 1.00 0.00 N ATOM 86 CA ALA A 23 13.732 11.230 -0.847 1.00 0.00 C ATOM 87 C ALA A 23 14.021 11.990 -2.135 1.00 0.00 C ATOM 88 O ALA A 23 14.429 11.401 -3.136 1.00 0.00 O ATOM 89 CB ALA A 23 15.005 11.060 -0.031 1.00 0.00 C ATOM 0 H ALA A 23 13.789 9.154 -1.132 1.00 0.00 H new ATOM 0 HA ALA A 23 13.019 11.815 -0.266 1.00 0.00 H new ATOM 0 HB1 ALA A 23 15.443 12.038 0.168 1.00 0.00 H new ATOM 0 HB2 ALA A 23 14.769 10.570 0.913 1.00 0.00 H new ATOM 0 HB3 ALA A 23 15.716 10.450 -0.589 1.00 0.00 H new ATOM 95 N ILE A 24 13.808 13.302 -2.103 1.00 0.00 N ATOM 96 CA ILE A 24 13.979 14.134 -3.287 1.00 0.00 C ATOM 97 C ILE A 24 14.959 15.271 -3.026 1.00 0.00 C ATOM 98 O ILE A 24 14.807 16.024 -2.064 1.00 0.00 O ATOM 99 CB ILE A 24 12.639 14.724 -3.761 1.00 0.00 C ATOM 100 CG1 ILE A 24 11.665 13.604 -4.135 1.00 0.00 C ATOM 101 CG2 ILE A 24 12.856 15.661 -4.940 1.00 0.00 C ATOM 102 CD1 ILE A 24 12.098 12.794 -5.336 1.00 0.00 C ATOM 0 H ILE A 24 13.516 13.811 -1.269 1.00 0.00 H new ATOM 0 HA ILE A 24 14.378 13.488 -4.069 1.00 0.00 H new ATOM 0 HB ILE A 24 12.205 15.299 -2.943 1.00 0.00 H new ATOM 0 HG12 ILE A 24 11.548 12.936 -3.281 1.00 0.00 H new ATOM 0 HG13 ILE A 24 10.686 14.039 -4.336 1.00 0.00 H new ATOM 0 HG21 ILE A 24 11.898 16.069 -5.262 1.00 0.00 H new ATOM 0 HG22 ILE A 24 13.515 16.476 -4.641 1.00 0.00 H new ATOM 0 HG23 ILE A 24 13.311 15.110 -5.763 1.00 0.00 H new ATOM 0 HD11 ILE A 24 11.358 12.020 -5.539 1.00 0.00 H new ATOM 0 HD12 ILE A 24 12.187 13.448 -6.203 1.00 0.00 H new ATOM 0 HD13 ILE A 24 13.063 12.329 -5.133 1.00 0.00 H new ATOM 114 N SER A 25 15.964 15.388 -3.886 1.00 0.00 N ATOM 115 CA SER A 25 16.992 16.411 -3.728 1.00 0.00 C ATOM 116 C SER A 25 16.781 17.559 -4.706 1.00 0.00 C ATOM 117 O SER A 25 17.343 18.641 -4.538 1.00 0.00 O ATOM 118 CB SER A 25 18.368 15.801 -3.917 1.00 0.00 C ATOM 119 OG SER A 25 18.558 15.328 -5.223 1.00 0.00 O ATOM 0 H SER A 25 16.089 14.787 -4.701 1.00 0.00 H new ATOM 0 HA SER A 25 16.918 16.814 -2.718 1.00 0.00 H new ATOM 0 HB2 SER A 25 19.130 16.546 -3.687 1.00 0.00 H new ATOM 0 HB3 SER A 25 18.501 14.981 -3.211 1.00 0.00 H new ATOM 0 HG SER A 25 19.456 14.944 -5.304 1.00 0.00 H new ATOM 125 N ASP A 26 15.968 17.318 -5.728 1.00 0.00 N ATOM 126 CA ASP A 26 15.705 18.322 -6.752 1.00 0.00 C ATOM 127 C ASP A 26 14.411 18.022 -7.499 1.00 0.00 C ATOM 128 O ASP A 26 13.926 16.890 -7.489 1.00 0.00 O ATOM 129 CB ASP A 26 16.873 18.403 -7.737 1.00 0.00 C ATOM 130 CG ASP A 26 16.969 19.722 -8.492 1.00 0.00 C ATOM 131 OD1 ASP A 26 16.156 20.583 -8.250 1.00 0.00 O ATOM 132 OD2 ASP A 26 17.939 19.917 -9.184 1.00 0.00 O ATOM 0 H ASP A 26 15.479 16.434 -5.870 1.00 0.00 H new ATOM 0 HA ASP A 26 15.596 19.285 -6.253 1.00 0.00 H new ATOM 0 HB2 ASP A 26 17.803 18.241 -7.193 1.00 0.00 H new ATOM 0 HB3 ASP A 26 16.781 17.591 -8.459 1.00 0.00 H new ATOM 137 N ALA A 27 13.857 19.041 -8.146 1.00 0.00 N ATOM 138 CA ALA A 27 12.606 18.893 -8.880 1.00 0.00 C ATOM 139 C ALA A 27 12.776 17.969 -10.078 1.00 0.00 C ATOM 140 O ALA A 27 11.803 17.409 -10.585 1.00 0.00 O ATOM 141 CB ALA A 27 12.088 20.254 -9.324 1.00 0.00 C ATOM 0 H ALA A 27 14.255 19.980 -8.177 1.00 0.00 H new ATOM 0 HA ALA A 27 11.874 18.441 -8.211 1.00 0.00 H new ATOM 0 HB1 ALA A 27 11.154 20.127 -9.871 1.00 0.00 H new ATOM 0 HB2 ALA A 27 11.914 20.880 -8.449 1.00 0.00 H new ATOM 0 HB3 ALA A 27 12.825 20.730 -9.971 1.00 0.00 H new ATOM 147 N ALA A 28 14.016 17.814 -10.528 1.00 0.00 N ATOM 148 CA ALA A 28 14.328 16.890 -11.612 1.00 0.00 C ATOM 149 C ALA A 28 13.949 15.461 -11.245 1.00 0.00 C ATOM 150 O ALA A 28 13.699 14.631 -12.118 1.00 0.00 O ATOM 151 CB ALA A 28 15.803 16.974 -11.972 1.00 0.00 C ATOM 0 H ALA A 28 14.823 18.317 -10.158 1.00 0.00 H new ATOM 0 HA ALA A 28 13.738 17.180 -12.482 1.00 0.00 H new ATOM 0 HB1 ALA A 28 16.020 16.278 -12.783 1.00 0.00 H new ATOM 0 HB2 ALA A 28 16.043 17.988 -12.291 1.00 0.00 H new ATOM 0 HB3 ALA A 28 16.405 16.715 -11.101 1.00 0.00 H new ATOM 157 N GLN A 29 13.908 15.180 -9.946 1.00 0.00 N ATOM 158 CA GLN A 29 13.639 13.831 -9.462 1.00 0.00 C ATOM 159 C GLN A 29 12.150 13.622 -9.213 1.00 0.00 C ATOM 160 O GLN A 29 11.715 12.518 -8.887 1.00 0.00 O ATOM 161 CB GLN A 29 14.422 13.558 -8.175 1.00 0.00 C ATOM 162 CG GLN A 29 15.931 13.607 -8.342 1.00 0.00 C ATOM 163 CD GLN A 29 16.665 13.433 -7.027 1.00 0.00 C ATOM 164 OE1 GLN A 29 16.048 13.342 -5.963 1.00 0.00 O ATOM 165 NE2 GLN A 29 17.991 13.388 -7.092 1.00 0.00 N ATOM 0 H GLN A 29 14.058 15.870 -9.209 1.00 0.00 H new ATOM 0 HA GLN A 29 13.962 13.131 -10.233 1.00 0.00 H new ATOM 0 HB2 GLN A 29 14.127 14.289 -7.422 1.00 0.00 H new ATOM 0 HB3 GLN A 29 14.142 12.576 -7.794 1.00 0.00 H new ATOM 0 HG2 GLN A 29 16.243 12.825 -9.035 1.00 0.00 H new ATOM 0 HG3 GLN A 29 16.213 14.560 -8.789 1.00 0.00 H new ATOM 0 HE21 GLN A 29 18.460 13.467 -7.994 1.00 0.00 H new ATOM 0 HE22 GLN A 29 18.540 13.274 -6.240 1.00 0.00 H new ATOM 174 N LEU A 30 11.374 14.689 -9.367 1.00 0.00 N ATOM 175 CA LEU A 30 9.932 14.623 -9.162 1.00 0.00 C ATOM 176 C LEU A 30 9.216 14.165 -10.426 1.00 0.00 C ATOM 177 O LEU A 30 9.679 14.416 -11.538 1.00 0.00 O ATOM 178 CB LEU A 30 9.398 15.989 -8.712 1.00 0.00 C ATOM 179 CG LEU A 30 9.863 16.446 -7.323 1.00 0.00 C ATOM 180 CD1 LEU A 30 9.378 17.863 -7.050 1.00 0.00 C ATOM 181 CD2 LEU A 30 9.340 15.484 -6.267 1.00 0.00 C ATOM 0 H LEU A 30 11.720 15.611 -9.633 1.00 0.00 H new ATOM 0 HA LEU A 30 9.735 13.890 -8.380 1.00 0.00 H new ATOM 0 HB2 LEU A 30 9.700 16.738 -9.444 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.309 15.956 -8.720 1.00 0.00 H new ATOM 0 HG LEU A 30 10.952 16.445 -7.287 1.00 0.00 H new ATOM 0 HD11 LEU A 30 9.713 18.178 -6.062 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.784 18.538 -7.803 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.289 17.889 -7.089 1.00 0.00 H new ATOM 0 HD21 LEU A 30 9.671 15.810 -5.281 1.00 0.00 H new ATOM 0 HD22 LEU A 30 8.251 15.468 -6.297 1.00 0.00 H new ATOM 0 HD23 LEU A 30 9.723 14.483 -6.465 1.00 0.00 H new ATOM 193 N PRO A 31 8.085 13.490 -10.248 1.00 0.00 N ATOM 194 CA PRO A 31 7.254 13.079 -11.372 1.00 0.00 C ATOM 195 C PRO A 31 6.722 14.285 -12.136 1.00 0.00 C ATOM 196 O PRO A 31 6.987 15.430 -11.768 1.00 0.00 O ATOM 197 CB PRO A 31 6.129 12.263 -10.727 1.00 0.00 C ATOM 198 CG PRO A 31 6.656 11.904 -9.379 1.00 0.00 C ATOM 199 CD PRO A 31 7.514 13.069 -8.963 1.00 0.00 C ATOM 0 HA PRO A 31 7.804 12.499 -12.113 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.210 12.844 -10.652 1.00 0.00 H new ATOM 0 HB3 PRO A 31 5.897 11.373 -11.313 1.00 0.00 H new ATOM 0 HG2 PRO A 31 5.844 11.741 -8.670 1.00 0.00 H new ATOM 0 HG3 PRO A 31 7.236 10.982 -9.417 1.00 0.00 H new ATOM 0 HD2 PRO A 31 6.930 13.861 -8.495 1.00 0.00 H new ATOM 0 HD3 PRO A 31 8.284 12.776 -8.249 1.00 0.00 H new ATOM 207 N HIS A 32 5.972 14.020 -13.200 1.00 0.00 N ATOM 208 CA HIS A 32 5.327 15.081 -13.965 1.00 0.00 C ATOM 209 C HIS A 32 3.825 15.108 -13.713 1.00 0.00 C ATOM 210 O HIS A 32 3.104 15.925 -14.286 1.00 0.00 O ATOM 211 CB HIS A 32 5.605 14.913 -15.462 1.00 0.00 C ATOM 212 CG HIS A 32 7.029 15.171 -15.843 1.00 0.00 C ATOM 213 ND1 HIS A 32 7.500 14.996 -17.127 1.00 0.00 N ATOM 214 CD2 HIS A 32 8.087 15.591 -15.109 1.00 0.00 C ATOM 215 CE1 HIS A 32 8.786 15.296 -17.166 1.00 0.00 C ATOM 216 NE2 HIS A 32 9.166 15.660 -15.955 1.00 0.00 N ATOM 0 H HIS A 32 5.796 13.079 -13.553 1.00 0.00 H new ATOM 0 HA HIS A 32 5.747 16.030 -13.632 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.336 13.900 -15.761 1.00 0.00 H new ATOM 0 HB3 HIS A 32 4.960 15.592 -16.020 1.00 0.00 H new ATOM 0 HD2 HIS A 32 8.083 15.827 -14.055 1.00 0.00 H new ATOM 0 HE1 HIS A 32 9.419 15.251 -18.040 1.00 0.00 H new ATOM 0 HE2 HIS A 32 10.109 15.946 -15.691 1.00 0.00 H new ATOM 224 N ASP A 33 3.359 14.208 -12.853 1.00 0.00 N ATOM 225 CA ASP A 33 1.934 14.087 -12.570 1.00 0.00 C ATOM 226 C ASP A 33 1.685 13.859 -11.085 1.00 0.00 C ATOM 227 O ASP A 33 0.624 13.374 -10.690 1.00 0.00 O ATOM 228 CB ASP A 33 1.320 12.947 -13.387 1.00 0.00 C ATOM 229 CG ASP A 33 1.888 11.570 -13.072 1.00 0.00 C ATOM 230 OD1 ASP A 33 2.741 11.482 -12.220 1.00 0.00 O ATOM 231 OD2 ASP A 33 1.361 10.604 -13.568 1.00 0.00 O ATOM 0 H ASP A 33 3.948 13.552 -12.340 1.00 0.00 H new ATOM 0 HA ASP A 33 1.457 15.024 -12.856 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.244 12.931 -13.214 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.469 13.154 -14.447 1.00 0.00 H new ATOM 236 N TYR A 34 2.670 14.210 -10.264 1.00 0.00 N ATOM 237 CA TYR A 34 2.541 14.088 -8.817 1.00 0.00 C ATOM 238 C TYR A 34 1.528 15.083 -8.268 1.00 0.00 C ATOM 239 O TYR A 34 1.149 16.038 -8.947 1.00 0.00 O ATOM 240 CB TYR A 34 3.898 14.293 -8.140 1.00 0.00 C ATOM 241 CG TYR A 34 4.406 15.716 -8.205 1.00 0.00 C ATOM 242 CD1 TYR A 34 3.938 16.681 -7.326 1.00 0.00 C ATOM 243 CD2 TYR A 34 5.355 16.090 -9.145 1.00 0.00 C ATOM 244 CE1 TYR A 34 4.399 17.983 -7.381 1.00 0.00 C ATOM 245 CE2 TYR A 34 5.824 17.387 -9.208 1.00 0.00 C ATOM 246 CZ TYR A 34 5.343 18.331 -8.325 1.00 0.00 C ATOM 247 OH TYR A 34 5.808 19.625 -8.383 1.00 0.00 O ATOM 0 H TYR A 34 3.567 14.581 -10.577 1.00 0.00 H new ATOM 0 HA TYR A 34 2.183 13.082 -8.598 1.00 0.00 H new ATOM 0 HB2 TYR A 34 3.821 13.992 -7.095 1.00 0.00 H new ATOM 0 HB3 TYR A 34 4.630 13.635 -8.608 1.00 0.00 H new ATOM 0 HD1 TYR A 34 3.200 16.410 -6.585 1.00 0.00 H new ATOM 0 HD2 TYR A 34 5.733 15.354 -9.839 1.00 0.00 H new ATOM 0 HE1 TYR A 34 4.023 18.723 -6.690 1.00 0.00 H new ATOM 0 HE2 TYR A 34 6.564 17.661 -9.945 1.00 0.00 H new ATOM 0 HH TYR A 34 6.469 19.703 -9.102 1.00 0.00 H new ATOM 257 N CYS A 35 1.090 14.856 -7.034 1.00 0.00 N ATOM 258 CA CYS A 35 0.182 15.776 -6.360 1.00 0.00 C ATOM 259 C CYS A 35 0.735 16.203 -5.007 1.00 0.00 C ATOM 260 O CYS A 35 1.705 15.629 -4.511 1.00 0.00 O ATOM 261 CB CYS A 35 -1.082 14.935 -6.184 1.00 0.00 C ATOM 262 SG CYS A 35 -1.835 14.379 -7.732 1.00 0.00 S ATOM 0 H CYS A 35 1.350 14.040 -6.479 1.00 0.00 H new ATOM 0 HA CYS A 35 0.019 16.700 -6.915 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.841 14.062 -5.578 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.816 15.517 -5.626 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.896 13.674 -7.470 1.00 0.00 H new ATOM 268 N THR A 36 0.112 17.216 -4.412 1.00 0.00 N ATOM 269 CA THR A 36 0.552 17.733 -3.121 1.00 0.00 C ATOM 270 C THR A 36 -0.631 17.959 -2.188 1.00 0.00 C ATOM 271 O THR A 36 -1.663 18.491 -2.595 1.00 0.00 O ATOM 272 CB THR A 36 1.329 19.053 -3.276 1.00 0.00 C ATOM 273 OG1 THR A 36 2.452 18.850 -4.143 1.00 0.00 O ATOM 274 CG2 THR A 36 1.821 19.545 -1.924 1.00 0.00 C ATOM 0 H THR A 36 -0.699 17.695 -4.804 1.00 0.00 H new ATOM 0 HA THR A 36 1.214 16.982 -2.690 1.00 0.00 H new ATOM 0 HB THR A 36 0.661 19.802 -3.703 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.945 19.691 -4.242 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.368 20.479 -2.054 1.00 0.00 H new ATOM 0 HG22 THR A 36 0.969 19.712 -1.265 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.480 18.797 -1.482 1.00 0.00 H new HETATM 282 N TPO A 37 -0.474 17.552 -0.934 1.00 0.00 N HETATM 283 CA TPO A 37 -1.531 17.700 0.059 1.00 0.00 C HETATM 284 CB TPO A 37 -1.426 16.632 1.163 1.00 0.00 C HETATM 285 CG2 TPO A 37 -1.284 15.246 0.553 1.00 0.00 C HETATM 286 OG1 TPO A 37 -0.285 16.906 1.987 1.00 0.00 O HETATM 287 P TPO A 37 -0.212 16.343 3.498 1.00 0.00 P HETATM 288 O1P TPO A 37 1.138 16.815 4.099 1.00 0.00 O HETATM 289 O2P TPO A 37 -0.290 14.796 3.418 1.00 0.00 O HETATM 290 O3P TPO A 37 -1.419 16.937 4.270 1.00 0.00 O HETATM 291 C TPO A 37 -1.496 19.083 0.698 1.00 0.00 C HETATM 292 O TPO A 37 -0.496 19.794 0.606 1.00 0.00 O HETATM 0 HG23 TPO A 37 -2.155 15.030 -0.066 1.00 0.00 H new HETATM 0 HG22 TPO A 37 -0.384 15.209 -0.061 1.00 0.00 H new HETATM 0 HG21 TPO A 37 -1.211 14.504 1.348 1.00 0.00 H new HETATM 0 HB TPO A 37 -2.335 16.661 1.764 1.00 0.00 H new HETATM 0 HA TPO A 37 -2.476 17.570 -0.468 1.00 0.00 H new HETATM 0 H TPO A 37 0.214 16.805 -0.839 1.00 0.00 H new ATOM 299 N PRO A 38 -2.594 19.456 1.347 1.00 0.00 N ATOM 300 CA PRO A 38 -2.708 20.773 1.965 1.00 0.00 C ATOM 301 C PRO A 38 -1.565 21.024 2.938 1.00 0.00 C ATOM 302 O PRO A 38 -1.129 22.161 3.119 1.00 0.00 O ATOM 303 CB PRO A 38 -4.069 20.740 2.668 1.00 0.00 C ATOM 304 CG PRO A 38 -4.870 19.760 1.881 1.00 0.00 C ATOM 305 CD PRO A 38 -3.893 18.700 1.449 1.00 0.00 C ATOM 0 HA PRO A 38 -2.645 21.586 1.242 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -3.971 20.429 3.708 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -4.538 21.724 2.672 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -5.671 19.333 2.484 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -5.338 20.237 1.020 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.832 17.888 2.174 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -4.176 18.255 0.495 1.00 0.00 H new ATOM 313 N GLY A 39 -1.081 19.958 3.565 1.00 0.00 N ATOM 314 CA GLY A 39 0.007 20.062 4.530 1.00 0.00 C ATOM 315 C GLY A 39 1.315 20.436 3.844 1.00 0.00 C ATOM 316 O GLY A 39 2.207 21.017 4.462 1.00 0.00 O ATOM 0 H GLY A 39 -1.426 19.009 3.422 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.240 20.811 5.282 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.125 19.113 5.053 1.00 0.00 H new ATOM 320 N GLY A 40 1.423 20.100 2.563 1.00 0.00 N ATOM 321 CA GLY A 40 2.594 20.461 1.772 1.00 0.00 C ATOM 322 C GLY A 40 3.531 19.273 1.601 1.00 0.00 C ATOM 323 O GLY A 40 4.752 19.422 1.637 1.00 0.00 O ATOM 0 H GLY A 40 0.713 19.578 2.050 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.278 20.822 0.793 1.00 0.00 H new ATOM 0 HA3 GLY A 40 3.125 21.280 2.257 1.00 0.00 H new ATOM 327 N THR A 41 2.952 18.091 1.413 1.00 0.00 N ATOM 328 CA THR A 41 3.732 16.891 1.136 1.00 0.00 C ATOM 329 C THR A 41 3.419 16.339 -0.249 1.00 0.00 C ATOM 330 O THR A 41 2.254 16.161 -0.608 1.00 0.00 O ATOM 331 CB THR A 41 3.474 15.794 2.185 1.00 0.00 C ATOM 332 OG1 THR A 41 3.844 16.275 3.484 1.00 0.00 O ATOM 333 CG2 THR A 41 4.282 14.546 1.862 1.00 0.00 C ATOM 0 H THR A 41 1.944 17.939 1.448 1.00 0.00 H new ATOM 0 HA THR A 41 4.782 17.182 1.180 1.00 0.00 H new ATOM 0 HB THR A 41 2.414 15.542 2.171 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.041 16.558 3.969 1.00 0.00 H new ATOM 0 HG21 THR A 41 4.087 13.782 2.614 1.00 0.00 H new ATOM 0 HG22 THR A 41 3.995 14.171 0.880 1.00 0.00 H new ATOM 0 HG23 THR A 41 5.344 14.791 1.860 1.00 0.00 H new ATOM 341 N LEU A 42 4.464 16.069 -1.024 1.00 0.00 N ATOM 342 CA LEU A 42 4.301 15.554 -2.377 1.00 0.00 C ATOM 343 C LEU A 42 4.091 14.045 -2.371 1.00 0.00 C ATOM 344 O LEU A 42 4.656 13.334 -1.539 1.00 0.00 O ATOM 345 CB LEU A 42 5.519 15.919 -3.235 1.00 0.00 C ATOM 346 CG LEU A 42 5.448 17.289 -3.921 1.00 0.00 C ATOM 347 CD1 LEU A 42 5.445 18.397 -2.876 1.00 0.00 C ATOM 348 CD2 LEU A 42 6.628 17.445 -4.868 1.00 0.00 C ATOM 0 H LEU A 42 5.434 16.199 -0.737 1.00 0.00 H new ATOM 0 HA LEU A 42 3.413 16.015 -2.809 1.00 0.00 H new ATOM 0 HB2 LEU A 42 6.408 15.892 -2.605 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.647 15.153 -4.000 1.00 0.00 H new ATOM 0 HG LEU A 42 4.525 17.360 -4.496 1.00 0.00 H new ATOM 0 HD11 LEU A 42 5.394 19.366 -3.373 1.00 0.00 H new ATOM 0 HD12 LEU A 42 4.580 18.279 -2.223 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.358 18.341 -2.283 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.577 18.419 -5.355 1.00 0.00 H new ATOM 0 HD22 LEU A 42 7.559 17.369 -4.305 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.595 16.659 -5.623 1.00 0.00 H new ATOM 360 N PHE A 43 3.275 13.561 -3.301 1.00 0.00 N ATOM 361 CA PHE A 43 3.037 12.130 -3.443 1.00 0.00 C ATOM 362 C PHE A 43 2.621 11.779 -4.866 1.00 0.00 C ATOM 363 O PHE A 43 2.238 12.653 -5.644 1.00 0.00 O ATOM 364 CB PHE A 43 1.968 11.665 -2.452 1.00 0.00 C ATOM 365 CG PHE A 43 0.600 12.217 -2.734 1.00 0.00 C ATOM 366 CD1 PHE A 43 0.250 13.492 -2.314 1.00 0.00 C ATOM 367 CD2 PHE A 43 -0.340 11.464 -3.421 1.00 0.00 C ATOM 368 CE1 PHE A 43 -1.008 14.001 -2.571 1.00 0.00 C ATOM 369 CE2 PHE A 43 -1.599 11.970 -3.680 1.00 0.00 C ATOM 370 CZ PHE A 43 -1.933 13.239 -3.256 1.00 0.00 C ATOM 0 H PHE A 43 2.766 14.140 -3.969 1.00 0.00 H new ATOM 0 HA PHE A 43 3.971 11.613 -3.225 1.00 0.00 H new ATOM 0 HB2 PHE A 43 1.921 10.576 -2.467 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.267 11.957 -1.445 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.970 14.094 -1.780 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -0.085 10.470 -3.758 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -1.268 14.994 -2.236 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -2.322 11.372 -4.215 1.00 0.00 H new ATOM 0 HZ PHE A 43 -2.917 13.636 -3.460 1.00 0.00 H new ATOM 380 N SER A 44 2.700 10.496 -5.200 1.00 0.00 N ATOM 381 CA SER A 44 2.171 10.000 -6.466 1.00 0.00 C ATOM 382 C SER A 44 1.705 8.556 -6.340 1.00 0.00 C ATOM 383 O SER A 44 1.965 7.894 -5.335 1.00 0.00 O ATOM 384 CB SER A 44 3.220 10.124 -7.554 1.00 0.00 C ATOM 385 OG SER A 44 4.275 9.219 -7.373 1.00 0.00 O ATOM 0 H SER A 44 3.125 9.780 -4.612 1.00 0.00 H new ATOM 0 HA SER A 44 1.307 10.608 -6.735 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.757 9.951 -8.525 1.00 0.00 H new ATOM 0 HB3 SER A 44 3.613 11.141 -7.565 1.00 0.00 H new ATOM 0 HG SER A 44 4.532 8.839 -8.239 1.00 0.00 H new ATOM 391 N THR A 45 1.013 8.071 -7.365 1.00 0.00 N ATOM 392 CA THR A 45 0.537 6.693 -7.386 1.00 0.00 C ATOM 393 C THR A 45 0.743 6.059 -8.755 1.00 0.00 C ATOM 394 O THR A 45 0.386 6.641 -9.780 1.00 0.00 O ATOM 395 CB THR A 45 -0.953 6.605 -7.010 1.00 0.00 C ATOM 396 OG1 THR A 45 -1.158 7.187 -5.716 1.00 0.00 O ATOM 397 CG2 THR A 45 -1.413 5.155 -6.988 1.00 0.00 C ATOM 0 H THR A 45 0.769 8.613 -8.194 1.00 0.00 H new ATOM 0 HA THR A 45 1.122 6.148 -6.646 1.00 0.00 H new ATOM 0 HB THR A 45 -1.533 7.148 -7.756 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.107 7.131 -5.479 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.469 5.112 -6.720 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.271 4.713 -7.974 1.00 0.00 H new ATOM 0 HG23 THR A 45 -0.830 4.599 -6.254 1.00 0.00 H new HETATM 405 N TPO A 46 1.320 4.862 -8.767 1.00 0.00 N HETATM 406 CA TPO A 46 1.602 4.159 -10.014 1.00 0.00 C HETATM 407 CB TPO A 46 2.951 3.420 -9.954 1.00 0.00 C HETATM 408 CG2 TPO A 46 4.040 4.341 -9.423 1.00 0.00 C HETATM 409 OG1 TPO A 46 2.836 2.278 -9.097 1.00 0.00 O HETATM 410 P TPO A 46 3.832 1.020 -9.268 1.00 0.00 P HETATM 411 O1P TPO A 46 3.438 -0.029 -8.196 1.00 0.00 O HETATM 412 O2P TPO A 46 5.275 1.543 -9.053 1.00 0.00 O HETATM 413 O3P TPO A 46 3.633 0.468 -10.705 1.00 0.00 O HETATM 414 C TPO A 46 0.501 3.159 -10.341 1.00 0.00 C HETATM 415 O TPO A 46 -0.313 2.813 -9.484 1.00 0.00 O HETATM 0 HG23 TPO A 46 4.139 5.205 -10.081 1.00 0.00 H new HETATM 0 HG22 TPO A 46 3.776 4.677 -8.420 1.00 0.00 H new HETATM 0 HG21 TPO A 46 4.987 3.802 -9.387 1.00 0.00 H new HETATM 0 HB TPO A 46 3.218 3.101 -10.961 1.00 0.00 H new HETATM 0 HA TPO A 46 1.648 4.915 -10.798 1.00 0.00 H new HETATM 0 H TPO A 46 1.986 4.820 -7.996 1.00 0.00 H new ATOM 422 N PRO A 47 0.480 2.697 -11.586 1.00 0.00 N ATOM 423 CA PRO A 47 -0.576 1.807 -12.056 1.00 0.00 C ATOM 424 C PRO A 47 -0.665 0.555 -11.195 1.00 0.00 C ATOM 425 O PRO A 47 -1.736 -0.036 -11.050 1.00 0.00 O ATOM 426 CB PRO A 47 -0.180 1.487 -13.501 1.00 0.00 C ATOM 427 CG PRO A 47 0.610 2.671 -13.942 1.00 0.00 C ATOM 428 CD PRO A 47 1.375 3.115 -12.723 1.00 0.00 C ATOM 0 HA PRO A 47 -1.566 2.259 -11.997 1.00 0.00 H new ATOM 0 HB2 PRO A 47 0.410 0.572 -13.558 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -1.058 1.339 -14.130 1.00 0.00 H new ATOM 0 HG2 PRO A 47 1.285 2.412 -14.757 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -0.042 3.464 -14.308 1.00 0.00 H new ATOM 0 HD2 PRO A 47 2.352 2.636 -12.664 1.00 0.00 H new ATOM 0 HD3 PRO A 47 1.547 4.191 -12.725 1.00 0.00 H new ATOM 436 N GLY A 48 0.465 0.153 -10.623 1.00 0.00 N ATOM 437 CA GLY A 48 0.519 -1.038 -9.785 1.00 0.00 C ATOM 438 C GLY A 48 -0.316 -0.862 -8.523 1.00 0.00 C ATOM 439 O GLY A 48 -0.783 -1.837 -7.935 1.00 0.00 O ATOM 0 H GLY A 48 1.357 0.636 -10.725 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.156 -1.898 -10.347 1.00 0.00 H new ATOM 0 HA3 GLY A 48 1.553 -1.248 -9.513 1.00 0.00 H new ATOM 443 N GLY A 49 -0.500 0.387 -8.111 1.00 0.00 N ATOM 444 CA GLY A 49 -1.323 0.698 -6.949 1.00 0.00 C ATOM 445 C GLY A 49 -0.475 1.216 -5.795 1.00 0.00 C ATOM 446 O GLY A 49 -1.002 1.656 -4.773 1.00 0.00 O ATOM 0 H GLY A 49 -0.089 1.202 -8.566 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -2.070 1.445 -7.219 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -1.864 -0.194 -6.634 1.00 0.00 H new ATOM 450 N THR A 50 0.842 1.162 -5.965 1.00 0.00 N ATOM 451 CA THR A 50 1.767 1.632 -4.940 1.00 0.00 C ATOM 452 C THR A 50 1.683 3.143 -4.773 1.00 0.00 C ATOM 453 O THR A 50 1.718 3.889 -5.751 1.00 0.00 O ATOM 454 CB THR A 50 3.219 1.242 -5.268 1.00 0.00 C ATOM 455 OG1 THR A 50 3.326 -0.185 -5.359 1.00 0.00 O ATOM 456 CG2 THR A 50 4.165 1.750 -4.190 1.00 0.00 C ATOM 0 H THR A 50 1.293 0.797 -6.804 1.00 0.00 H new ATOM 0 HA THR A 50 1.473 1.150 -4.008 1.00 0.00 H new ATOM 0 HB THR A 50 3.493 1.695 -6.221 1.00 0.00 H new ATOM 0 HG1 THR A 50 3.384 -0.449 -6.301 1.00 0.00 H new ATOM 0 HG21 THR A 50 5.187 1.465 -4.439 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.096 2.836 -4.128 1.00 0.00 H new ATOM 0 HG23 THR A 50 3.890 1.314 -3.230 1.00 0.00 H new ATOM 464 N ARG A 51 1.570 3.590 -3.526 1.00 0.00 N ATOM 465 CA ARG A 51 1.542 5.016 -3.223 1.00 0.00 C ATOM 466 C ARG A 51 2.903 5.504 -2.743 1.00 0.00 C ATOM 467 O ARG A 51 3.412 5.048 -1.718 1.00 0.00 O ATOM 468 CB ARG A 51 0.443 5.371 -2.233 1.00 0.00 C ATOM 469 CG ARG A 51 -0.972 5.118 -2.730 1.00 0.00 C ATOM 470 CD ARG A 51 -2.026 5.314 -1.703 1.00 0.00 C ATOM 471 NE ARG A 51 -3.375 5.024 -2.161 1.00 0.00 N ATOM 472 CZ ARG A 51 -4.485 5.166 -1.411 1.00 0.00 C ATOM 473 NH1 ARG A 51 -4.411 5.556 -0.157 1.00 0.00 N ATOM 474 NH2 ARG A 51 -5.652 4.878 -1.960 1.00 0.00 N ATOM 0 H ARG A 51 1.496 2.984 -2.709 1.00 0.00 H new ATOM 0 HA ARG A 51 1.309 5.536 -4.152 1.00 0.00 H new ATOM 0 HB2 ARG A 51 0.599 4.799 -1.318 1.00 0.00 H new ATOM 0 HB3 ARG A 51 0.537 6.425 -1.970 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -1.173 5.782 -3.571 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -1.035 4.097 -3.107 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -1.803 4.679 -0.846 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -1.988 6.346 -1.354 1.00 0.00 H new ATOM 0 HE ARG A 51 -3.489 4.689 -3.118 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -3.503 5.756 0.262 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -5.262 5.658 0.396 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -5.695 4.558 -2.927 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -6.509 4.976 -1.416 1.00 0.00 H new ATOM 488 N ILE A 52 3.489 6.434 -3.489 1.00 0.00 N ATOM 489 CA ILE A 52 4.821 6.938 -3.178 1.00 0.00 C ATOM 490 C ILE A 52 4.750 8.299 -2.495 1.00 0.00 C ATOM 491 O ILE A 52 4.189 9.248 -3.042 1.00 0.00 O ATOM 492 CB ILE A 52 5.692 7.054 -4.442 1.00 0.00 C ATOM 493 CG1 ILE A 52 5.847 5.685 -5.109 1.00 0.00 C ATOM 494 CG2 ILE A 52 7.052 7.641 -4.099 1.00 0.00 C ATOM 495 CD1 ILE A 52 6.491 5.742 -6.477 1.00 0.00 C ATOM 0 H ILE A 52 3.062 6.854 -4.314 1.00 0.00 H new ATOM 0 HA ILE A 52 5.278 6.218 -2.499 1.00 0.00 H new ATOM 0 HB ILE A 52 5.198 7.725 -5.144 1.00 0.00 H new ATOM 0 HG12 ILE A 52 6.445 5.042 -4.463 1.00 0.00 H new ATOM 0 HG13 ILE A 52 4.864 5.222 -5.199 1.00 0.00 H new ATOM 0 HG21 ILE A 52 7.655 7.716 -5.004 1.00 0.00 H new ATOM 0 HG22 ILE A 52 6.922 8.633 -3.667 1.00 0.00 H new ATOM 0 HG23 ILE A 52 7.556 6.995 -3.380 1.00 0.00 H new ATOM 0 HD11 ILE A 52 6.567 4.734 -6.886 1.00 0.00 H new ATOM 0 HD12 ILE A 52 5.883 6.358 -7.140 1.00 0.00 H new ATOM 0 HD13 ILE A 52 7.488 6.175 -6.392 1.00 0.00 H new ATOM 507 N ILE A 53 5.321 8.387 -1.300 1.00 0.00 N ATOM 508 CA ILE A 53 5.403 9.652 -0.580 1.00 0.00 C ATOM 509 C ILE A 53 6.790 10.270 -0.709 1.00 0.00 C ATOM 510 O ILE A 53 7.795 9.634 -0.392 1.00 0.00 O ATOM 511 CB ILE A 53 5.066 9.476 0.912 1.00 0.00 C ATOM 512 CG1 ILE A 53 3.642 8.942 1.078 1.00 0.00 C ATOM 513 CG2 ILE A 53 5.234 10.793 1.653 1.00 0.00 C ATOM 514 CD1 ILE A 53 3.309 8.519 2.491 1.00 0.00 C ATOM 0 H ILE A 53 5.735 7.595 -0.808 1.00 0.00 H new ATOM 0 HA ILE A 53 4.669 10.319 -1.032 1.00 0.00 H new ATOM 0 HB ILE A 53 5.757 8.750 1.341 1.00 0.00 H new ATOM 0 HG12 ILE A 53 2.937 9.711 0.763 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.503 8.091 0.412 1.00 0.00 H new ATOM 0 HG21 ILE A 53 4.992 10.651 2.706 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.265 11.134 1.560 1.00 0.00 H new ATOM 0 HG23 ILE A 53 4.565 11.540 1.224 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.283 8.152 2.529 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.989 7.727 2.804 1.00 0.00 H new ATOM 0 HD13 ILE A 53 3.414 9.373 3.161 1.00 0.00 H new ATOM 526 N TYR A 54 6.835 11.513 -1.177 1.00 0.00 N ATOM 527 CA TYR A 54 8.100 12.160 -1.507 1.00 0.00 C ATOM 528 C TYR A 54 8.542 13.103 -0.395 1.00 0.00 C ATOM 529 O TYR A 54 7.807 14.012 -0.010 1.00 0.00 O ATOM 530 CB TYR A 54 7.980 12.925 -2.827 1.00 0.00 C ATOM 531 CG TYR A 54 7.752 12.037 -4.030 1.00 0.00 C ATOM 532 CD1 TYR A 54 8.797 11.320 -4.594 1.00 0.00 C ATOM 533 CD2 TYR A 54 6.493 11.920 -4.601 1.00 0.00 C ATOM 534 CE1 TYR A 54 8.594 10.508 -5.693 1.00 0.00 C ATOM 535 CE2 TYR A 54 6.278 11.111 -5.700 1.00 0.00 C ATOM 536 CZ TYR A 54 7.333 10.405 -6.243 1.00 0.00 C ATOM 537 OH TYR A 54 7.126 9.599 -7.339 1.00 0.00 O ATOM 0 H TYR A 54 6.011 12.092 -1.336 1.00 0.00 H new ATOM 0 HA TYR A 54 8.855 11.382 -1.615 1.00 0.00 H new ATOM 0 HB2 TYR A 54 7.157 13.635 -2.751 1.00 0.00 H new ATOM 0 HB3 TYR A 54 8.889 13.506 -2.983 1.00 0.00 H new ATOM 0 HD1 TYR A 54 9.786 11.398 -4.167 1.00 0.00 H new ATOM 0 HD2 TYR A 54 5.666 12.471 -4.179 1.00 0.00 H new ATOM 0 HE1 TYR A 54 9.419 9.956 -6.120 1.00 0.00 H new ATOM 0 HE2 TYR A 54 5.291 11.031 -6.132 1.00 0.00 H new ATOM 0 HH TYR A 54 6.167 9.423 -7.439 1.00 0.00 H new ATOM 547 N ASP A 55 9.748 12.882 0.116 1.00 0.00 N ATOM 548 CA ASP A 55 10.341 13.783 1.098 1.00 0.00 C ATOM 549 C ASP A 55 11.373 14.699 0.454 1.00 0.00 C ATOM 550 O ASP A 55 12.529 14.315 0.271 1.00 0.00 O ATOM 551 CB ASP A 55 10.983 12.986 2.238 1.00 0.00 C ATOM 552 CG ASP A 55 11.590 13.843 3.339 1.00 0.00 C ATOM 553 OD1 ASP A 55 11.617 15.042 3.187 1.00 0.00 O ATOM 554 OD2 ASP A 55 11.876 13.314 4.387 1.00 0.00 O ATOM 0 H ASP A 55 10.335 12.086 -0.134 1.00 0.00 H new ATOM 0 HA ASP A 55 9.543 14.403 1.505 1.00 0.00 H new ATOM 0 HB2 ASP A 55 10.230 12.332 2.677 1.00 0.00 H new ATOM 0 HB3 ASP A 55 11.760 12.344 1.824 1.00 0.00 H new ATOM 559 N ARG A 56 10.949 15.909 0.111 1.00 0.00 N ATOM 560 CA ARG A 56 11.809 16.850 -0.599 1.00 0.00 C ATOM 561 C ARG A 56 12.697 17.622 0.369 1.00 0.00 C ATOM 562 O ARG A 56 12.260 18.009 1.454 1.00 0.00 O ATOM 563 CB ARG A 56 11.016 17.788 -1.495 1.00 0.00 C ATOM 564 CG ARG A 56 11.839 18.511 -2.551 1.00 0.00 C ATOM 565 CD ARG A 56 11.050 19.407 -3.435 1.00 0.00 C ATOM 566 NE ARG A 56 10.617 20.645 -2.807 1.00 0.00 N ATOM 567 CZ ARG A 56 9.842 21.574 -3.400 1.00 0.00 C ATOM 568 NH1 ARG A 56 9.445 21.429 -4.645 1.00 0.00 N ATOM 569 NH2 ARG A 56 9.513 22.648 -2.705 1.00 0.00 N ATOM 0 H ARG A 56 10.014 16.263 0.313 1.00 0.00 H new ATOM 0 HA ARG A 56 12.456 16.264 -1.251 1.00 0.00 H new ATOM 0 HB2 ARG A 56 10.233 17.216 -1.993 1.00 0.00 H new ATOM 0 HB3 ARG A 56 10.519 18.531 -0.870 1.00 0.00 H new ATOM 0 HG2 ARG A 56 12.611 19.099 -2.054 1.00 0.00 H new ATOM 0 HG3 ARG A 56 12.349 17.770 -3.167 1.00 0.00 H new ATOM 0 HD2 ARG A 56 11.649 19.650 -4.313 1.00 0.00 H new ATOM 0 HD3 ARG A 56 10.172 18.867 -3.788 1.00 0.00 H new ATOM 0 HE ARG A 56 10.922 20.823 -1.850 1.00 0.00 H new ATOM 0 HH11 ARG A 56 9.724 20.604 -5.176 1.00 0.00 H new ATOM 0 HH12 ARG A 56 8.858 22.141 -5.080 1.00 0.00 H new ATOM 0 HH21 ARG A 56 9.845 22.757 -1.747 1.00 0.00 H new ATOM 0 HH22 ARG A 56 8.927 23.369 -3.127 1.00 0.00 H new ATOM 583 N LYS A 57 13.945 17.842 -0.028 1.00 0.00 N ATOM 584 CA LYS A 57 14.862 18.669 0.748 1.00 0.00 C ATOM 585 C LYS A 57 14.223 20.002 1.117 1.00 0.00 C ATOM 586 O LYS A 57 14.397 20.497 2.230 1.00 0.00 O ATOM 587 CB LYS A 57 16.158 18.905 -0.029 1.00 0.00 C ATOM 588 CG LYS A 57 17.175 19.779 0.695 1.00 0.00 C ATOM 589 CD LYS A 57 18.459 19.916 -0.110 1.00 0.00 C ATOM 590 CE LYS A 57 19.459 20.823 0.591 1.00 0.00 C ATOM 591 NZ LYS A 57 20.729 20.948 -0.173 1.00 0.00 N ATOM 0 H LYS A 57 14.346 17.459 -0.884 1.00 0.00 H new ATOM 0 HA LYS A 57 15.094 18.135 1.670 1.00 0.00 H new ATOM 0 HB2 LYS A 57 16.617 17.941 -0.249 1.00 0.00 H new ATOM 0 HB3 LYS A 57 15.915 19.368 -0.986 1.00 0.00 H new ATOM 0 HG2 LYS A 57 16.748 20.766 0.873 1.00 0.00 H new ATOM 0 HG3 LYS A 57 17.399 19.348 1.671 1.00 0.00 H new ATOM 0 HD2 LYS A 57 18.902 18.932 -0.262 1.00 0.00 H new ATOM 0 HD3 LYS A 57 18.230 20.318 -1.097 1.00 0.00 H new ATOM 0 HE2 LYS A 57 19.019 21.811 0.727 1.00 0.00 H new ATOM 0 HE3 LYS A 57 19.671 20.429 1.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 21.382 21.574 0.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 21.163 20.009 -0.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 20.531 21.348 -1.112 1.00 0.00 H new ATOM 605 N PHE A 58 13.482 20.578 0.177 1.00 0.00 N ATOM 606 CA PHE A 58 12.805 21.848 0.406 1.00 0.00 C ATOM 607 C PHE A 58 11.295 21.662 0.482 1.00 0.00 C ATOM 608 O PHE A 58 10.531 22.508 0.016 1.00 0.00 O ATOM 609 CB PHE A 58 13.157 22.848 -0.696 1.00 0.00 C ATOM 610 CG PHE A 58 14.627 23.138 -0.804 1.00 0.00 C ATOM 611 CD1 PHE A 58 15.266 23.924 0.142 1.00 0.00 C ATOM 612 CD2 PHE A 58 15.375 22.625 -1.853 1.00 0.00 C ATOM 613 CE1 PHE A 58 16.617 24.193 0.044 1.00 0.00 C ATOM 614 CE2 PHE A 58 16.727 22.890 -1.954 1.00 0.00 C ATOM 615 CZ PHE A 58 17.349 23.674 -1.006 1.00 0.00 C ATOM 0 H PHE A 58 13.335 20.184 -0.752 1.00 0.00 H new ATOM 0 HA PHE A 58 13.148 22.241 1.363 1.00 0.00 H new ATOM 0 HB2 PHE A 58 12.801 22.462 -1.651 1.00 0.00 H new ATOM 0 HB3 PHE A 58 12.625 23.781 -0.511 1.00 0.00 H new ATOM 0 HD1 PHE A 58 14.700 24.331 0.967 1.00 0.00 H new ATOM 0 HD2 PHE A 58 14.895 22.011 -2.600 1.00 0.00 H new ATOM 0 HE1 PHE A 58 17.101 24.809 0.788 1.00 0.00 H new ATOM 0 HE2 PHE A 58 17.297 22.483 -2.776 1.00 0.00 H new ATOM 0 HZ PHE A 58 18.406 23.882 -1.084 1.00 0.00 H new ATOM 625 N LEU A 59 10.870 20.551 1.073 1.00 0.00 N ATOM 626 CA LEU A 59 9.451 20.232 1.175 1.00 0.00 C ATOM 627 C LEU A 59 8.713 21.267 2.015 1.00 0.00 C ATOM 628 O LEU A 59 9.204 21.698 3.058 1.00 0.00 O ATOM 629 CB LEU A 59 9.264 18.831 1.770 1.00 0.00 C ATOM 630 CG LEU A 59 7.843 18.261 1.666 1.00 0.00 C ATOM 631 CD1 LEU A 59 7.491 18.003 0.207 1.00 0.00 C ATOM 632 CD2 LEU A 59 7.748 16.979 2.479 1.00 0.00 C ATOM 0 H LEU A 59 11.489 19.855 1.489 1.00 0.00 H new ATOM 0 HA LEU A 59 9.027 20.250 0.171 1.00 0.00 H new ATOM 0 HB2 LEU A 59 9.950 18.147 1.270 1.00 0.00 H new ATOM 0 HB3 LEU A 59 9.551 18.859 2.821 1.00 0.00 H new ATOM 0 HG LEU A 59 7.131 18.983 2.067 1.00 0.00 H new ATOM 0 HD11 LEU A 59 6.481 17.599 0.142 1.00 0.00 H new ATOM 0 HD12 LEU A 59 7.544 18.938 -0.351 1.00 0.00 H new ATOM 0 HD13 LEU A 59 8.196 17.288 -0.216 1.00 0.00 H new ATOM 0 HD21 LEU A 59 6.738 16.575 2.405 1.00 0.00 H new ATOM 0 HD22 LEU A 59 8.460 16.250 2.093 1.00 0.00 H new ATOM 0 HD23 LEU A 59 7.977 17.192 3.523 1.00 0.00 H new ATOM 644 N LEU A 60 7.532 21.663 1.552 1.00 0.00 N ATOM 645 CA LEU A 60 6.716 22.636 2.269 1.00 0.00 C ATOM 646 C LEU A 60 6.404 22.159 3.681 1.00 0.00 C ATOM 647 O LEU A 60 6.505 22.923 4.641 1.00 0.00 O ATOM 648 CB LEU A 60 5.418 22.908 1.499 1.00 0.00 C ATOM 649 CG LEU A 60 5.588 23.677 0.182 1.00 0.00 C ATOM 650 CD1 LEU A 60 4.268 23.711 -0.576 1.00 0.00 C ATOM 651 CD2 LEU A 60 6.078 25.087 0.477 1.00 0.00 C ATOM 0 H LEU A 60 7.118 21.325 0.683 1.00 0.00 H new ATOM 0 HA LEU A 60 7.284 23.563 2.346 1.00 0.00 H new ATOM 0 HB2 LEU A 60 4.935 21.955 1.285 1.00 0.00 H new ATOM 0 HB3 LEU A 60 4.742 23.470 2.144 1.00 0.00 H new ATOM 0 HG LEU A 60 6.326 23.173 -0.442 1.00 0.00 H new ATOM 0 HD11 LEU A 60 4.398 24.259 -1.509 1.00 0.00 H new ATOM 0 HD12 LEU A 60 3.948 22.692 -0.795 1.00 0.00 H new ATOM 0 HD13 LEU A 60 3.512 24.206 0.033 1.00 0.00 H new ATOM 0 HD21 LEU A 60 6.199 25.633 -0.458 1.00 0.00 H new ATOM 0 HD22 LEU A 60 5.351 25.601 1.106 1.00 0.00 H new ATOM 0 HD23 LEU A 60 7.036 25.038 0.995 1.00 0.00 H new ATOM 663 N ASP A 61 6.025 20.891 3.803 1.00 0.00 N ATOM 664 CA ASP A 61 5.807 20.279 5.107 1.00 0.00 C ATOM 665 C ASP A 61 7.128 19.966 5.798 1.00 0.00 C ATOM 666 O ASP A 61 7.621 18.839 5.736 1.00 0.00 O ATOM 667 CB ASP A 61 4.972 19.002 4.968 1.00 0.00 C ATOM 668 CG ASP A 61 4.577 18.362 6.292 1.00 0.00 C ATOM 669 OD1 ASP A 61 4.917 18.903 7.316 1.00 0.00 O ATOM 670 OD2 ASP A 61 3.808 17.430 6.271 1.00 0.00 O ATOM 0 H ASP A 61 5.862 20.267 3.013 1.00 0.00 H new ATOM 0 HA ASP A 61 5.262 20.995 5.722 1.00 0.00 H new ATOM 0 HB2 ASP A 61 4.067 19.233 4.406 1.00 0.00 H new ATOM 0 HB3 ASP A 61 5.535 18.276 4.381 1.00 0.00 H new ATOM 675 N ARG A 62 7.699 20.970 6.455 1.00 0.00 N ATOM 676 CA ARG A 62 8.958 20.801 7.170 1.00 0.00 C ATOM 677 C ARG A 62 8.737 20.142 8.525 1.00 0.00 C ATOM 678 O ARG A 62 8.593 18.952 8.597 1.00 0.00 O ATOM 679 CB ARG A 62 9.722 22.110 7.306 1.00 0.00 C ATOM 680 CG ARG A 62 10.209 22.705 5.994 1.00 0.00 C ATOM 681 CD ARG A 62 10.880 24.023 6.131 1.00 0.00 C ATOM 682 NE ARG A 62 9.994 25.114 6.504 1.00 0.00 N ATOM 683 CZ ARG A 62 10.407 26.331 6.905 1.00 0.00 C ATOM 684 NH1 ARG A 62 11.688 26.608 7.023 1.00 0.00 N ATOM 685 NH2 ARG A 62 9.490 27.237 7.201 1.00 0.00 N ATOM 686 OXT ARG A 62 8.708 20.811 9.520 1.00 0.00 O ATOM 0 H ARG A 62 7.309 21.911 6.507 1.00 0.00 H new ATOM 0 HA ARG A 62 9.579 20.135 6.571 1.00 0.00 H new ATOM 0 HB2 ARG A 62 9.081 22.838 7.803 1.00 0.00 H new ATOM 0 HB3 ARG A 62 10.582 21.946 7.956 1.00 0.00 H new ATOM 0 HG2 ARG A 62 10.901 22.005 5.526 1.00 0.00 H new ATOM 0 HG3 ARG A 62 9.359 22.812 5.320 1.00 0.00 H new ATOM 0 HD2 ARG A 62 11.668 23.939 6.879 1.00 0.00 H new ATOM 0 HD3 ARG A 62 11.363 24.271 5.186 1.00 0.00 H new ATOM 0 HE ARG A 62 8.989 24.945 6.459 1.00 0.00 H new ATOM 0 HH11 ARG A 62 12.386 25.895 6.809 1.00 0.00 H new ATOM 0 HH12 ARG A 62 11.983 27.535 7.328 1.00 0.00 H new ATOM 0 HH21 ARG A 62 8.500 27.005 7.123 1.00 0.00 H new ATOM 0 HH22 ARG A 62 9.773 28.168 7.508 1.00 0.00 H new TER 700 ARG A 62