USER MOD reduce.3.24.130724 H: found=0, std=0, add=499, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 498 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 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.0933 USER MOD Single : A 16 THR OG1 : rot 73:sc= 1.07 USER MOD Single : A 18 GLN : amide:sc= -0.385 X(o=-0.38,f=-0.34) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -150:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0.0408 USER MOD Single : A 50 SER OG : rot -170:sc= 0 USER MOD Single : A 58 THR OG1 : rot -84:sc= 1.24 USER MOD Single : A 59 TYR OH : rot -24:sc= 0.499 USER MOD Single : A 62 THR OG1 : rot -156:sc= 0.856 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot -33:sc= 0.41 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.120 24.419 3.965 1.00 25.00 N ATOM 2 CA ALA A 1 1.380 23.240 3.469 1.00 25.00 C ATOM 3 C ALA A 1 0.014 23.022 4.118 1.00 25.00 C ATOM 4 O ALA A 1 -0.129 22.590 5.234 1.00 25.00 O ATOM 5 CB ALA A 1 2.275 22.007 3.661 1.00 25.00 C ATOM 0 H1 ALA A 1 3.033 24.489 3.471 1.00 25.00 H new ATOM 0 H2 ALA A 1 1.563 25.279 3.787 1.00 25.00 H new ATOM 0 H3 ALA A 1 2.286 24.320 4.987 1.00 25.00 H new ATOM 0 HA ALA A 1 1.155 23.416 2.417 1.00 25.00 H new ATOM 0 HB1 ALA A 1 1.753 21.119 3.303 1.00 25.00 H new ATOM 0 HB2 ALA A 1 3.199 22.137 3.098 1.00 25.00 H new ATOM 0 HB3 ALA A 1 2.509 21.888 4.719 1.00 25.00 H new ATOM 10 N TYR A 2 -1.035 23.362 3.357 1.00 25.00 N ATOM 11 CA TYR A 2 -2.415 23.270 3.842 1.00 25.00 C ATOM 12 C TYR A 2 -2.862 21.833 4.073 1.00 25.00 C ATOM 13 O TYR A 2 -3.769 21.553 4.846 1.00 25.00 O ATOM 14 CB TYR A 2 -3.354 23.946 2.831 1.00 25.00 C ATOM 15 CG TYR A 2 -4.724 24.275 3.401 1.00 25.00 C ATOM 16 CD1 TYR A 2 -5.799 23.369 3.263 1.00 25.00 C ATOM 17 CD2 TYR A 2 -4.956 25.493 4.073 1.00 25.00 C ATOM 18 CE1 TYR A 2 -7.081 23.678 3.799 1.00 25.00 C ATOM 19 CE2 TYR A 2 -6.237 25.803 4.607 1.00 25.00 C ATOM 20 CZ TYR A 2 -7.281 24.887 4.468 1.00 25.00 C ATOM 21 OH TYR A 2 -8.517 25.175 4.989 1.00 25.00 O ATOM 0 H TYR A 2 -0.951 23.704 2.400 1.00 25.00 H new ATOM 0 HA TYR A 2 -2.457 23.778 4.806 1.00 25.00 H new ATOM 0 HB2 TYR A 2 -2.888 24.864 2.473 1.00 25.00 H new ATOM 0 HB3 TYR A 2 -3.476 23.292 1.967 1.00 25.00 H new ATOM 0 HD1 TYR A 2 -5.647 22.433 2.746 1.00 25.00 H new ATOM 0 HD2 TYR A 2 -4.148 26.201 4.184 1.00 25.00 H new ATOM 0 HE1 TYR A 2 -7.897 22.979 3.688 1.00 25.00 H new ATOM 0 HE2 TYR A 2 -6.401 26.741 5.117 1.00 25.00 H new ATOM 0 HH TYR A 2 -8.492 26.053 5.424 1.00 25.00 H new ATOM 31 N ARG A 3 -2.217 20.916 3.376 1.00 25.00 N ATOM 32 CA ARG A 3 -2.534 19.496 3.467 1.00 25.00 C ATOM 33 C ARG A 3 -1.332 18.714 4.012 1.00 25.00 C ATOM 34 O ARG A 3 -0.189 19.085 3.749 1.00 25.00 O ATOM 35 CB ARG A 3 -2.929 18.982 2.088 1.00 25.00 C ATOM 36 CG ARG A 3 -4.090 19.761 1.471 1.00 25.00 C ATOM 37 CD ARG A 3 -4.557 19.131 0.185 1.00 25.00 C ATOM 38 NE ARG A 3 -5.291 17.875 0.436 1.00 25.00 N ATOM 39 CZ ARG A 3 -5.887 17.134 -0.493 1.00 25.00 C ATOM 40 NH1 ARG A 3 -5.890 17.470 -1.761 1.00 25.00 N ATOM 41 NH2 ARG A 3 -6.499 16.038 -0.137 1.00 25.00 N ATOM 0 H ARG A 3 -1.458 21.131 2.730 1.00 25.00 H new ATOM 0 HA ARG A 3 -3.367 19.353 4.155 1.00 25.00 H new ATOM 0 HB2 ARG A 3 -2.066 19.039 1.424 1.00 25.00 H new ATOM 0 HB3 ARG A 3 -3.204 17.930 2.163 1.00 25.00 H new ATOM 0 HG2 ARG A 3 -4.918 19.803 2.179 1.00 25.00 H new ATOM 0 HG3 ARG A 3 -3.780 20.789 1.282 1.00 25.00 H new ATOM 0 HD2 ARG A 3 -5.200 19.829 -0.351 1.00 25.00 H new ATOM 0 HD3 ARG A 3 -3.699 18.931 -0.456 1.00 25.00 H new ATOM 0 HE ARG A 3 -5.345 17.549 1.401 1.00 25.00 H new ATOM 0 HH11 ARG A 3 -5.424 18.326 -2.063 1.00 25.00 H new ATOM 0 HH12 ARG A 3 -6.358 16.876 -2.445 1.00 25.00 H new ATOM 0 HH21 ARG A 3 -6.516 15.759 0.844 1.00 25.00 H new ATOM 0 HH22 ARG A 3 -6.960 15.460 -0.840 1.00 25.00 H new ATOM 55 N PRO A 4 -1.580 17.641 4.785 1.00 25.00 N ATOM 56 CA PRO A 4 -0.468 16.918 5.414 1.00 25.00 C ATOM 57 C PRO A 4 0.302 15.993 4.475 1.00 25.00 C ATOM 58 O PRO A 4 -0.182 15.602 3.417 1.00 25.00 O ATOM 59 CB PRO A 4 -1.179 16.101 6.497 1.00 25.00 C ATOM 60 CG PRO A 4 -2.496 15.792 5.905 1.00 25.00 C ATOM 61 CD PRO A 4 -2.882 17.057 5.167 1.00 25.00 C ATOM 0 HA PRO A 4 0.296 17.607 5.773 1.00 25.00 H new ATOM 0 HB2 PRO A 4 -0.627 15.193 6.739 1.00 25.00 H new ATOM 0 HB3 PRO A 4 -1.281 16.668 7.422 1.00 25.00 H new ATOM 0 HG2 PRO A 4 -2.438 14.939 5.229 1.00 25.00 H new ATOM 0 HG3 PRO A 4 -3.228 15.541 6.673 1.00 25.00 H new ATOM 0 HD2 PRO A 4 -3.497 16.841 4.294 1.00 25.00 H new ATOM 0 HD3 PRO A 4 -3.455 17.733 5.801 1.00 25.00 H new ATOM 69 N SER A 5 1.496 15.609 4.905 1.00 25.00 N ATOM 70 CA SER A 5 2.342 14.662 4.172 1.00 25.00 C ATOM 71 C SER A 5 3.013 13.739 5.185 1.00 25.00 C ATOM 72 O SER A 5 4.160 13.929 5.541 1.00 25.00 O ATOM 73 CB SER A 5 3.403 15.401 3.354 1.00 25.00 C ATOM 74 OG SER A 5 2.793 16.172 2.334 1.00 25.00 O ATOM 0 H SER A 5 1.911 15.944 5.774 1.00 25.00 H new ATOM 0 HA SER A 5 1.730 14.085 3.479 1.00 25.00 H new ATOM 0 HB2 SER A 5 3.989 16.048 4.007 1.00 25.00 H new ATOM 0 HB3 SER A 5 4.095 14.684 2.912 1.00 25.00 H new ATOM 0 HG SER A 5 3.484 16.640 1.820 1.00 25.00 H new ATOM 80 N GLU A 6 2.255 12.781 5.705 1.00 25.00 N ATOM 81 CA GLU A 6 2.739 11.912 6.789 1.00 25.00 C ATOM 82 C GLU A 6 3.760 10.845 6.368 1.00 25.00 C ATOM 83 O GLU A 6 4.315 10.170 7.222 1.00 25.00 O ATOM 84 CB GLU A 6 1.555 11.214 7.457 1.00 25.00 C ATOM 85 CG GLU A 6 0.893 10.121 6.612 1.00 25.00 C ATOM 86 CD GLU A 6 -0.300 9.510 7.294 1.00 25.00 C ATOM 87 OE1 GLU A 6 -1.428 9.802 7.027 1.00 25.00 O ATOM 88 OE2 GLU A 6 0.013 8.641 8.202 1.00 25.00 O ATOM 0 H GLU A 6 1.303 12.581 5.399 1.00 25.00 H new ATOM 0 HA GLU A 6 3.262 12.580 7.473 1.00 25.00 H new ATOM 0 HB2 GLU A 6 1.893 10.774 8.395 1.00 25.00 H new ATOM 0 HB3 GLU A 6 0.805 11.963 7.709 1.00 25.00 H new ATOM 0 HG2 GLU A 6 0.584 10.543 5.655 1.00 25.00 H new ATOM 0 HG3 GLU A 6 1.623 9.341 6.396 1.00 25.00 H new ATOM 96 N THR A 7 3.951 10.692 5.063 1.00 25.00 N ATOM 97 CA THR A 7 4.889 9.708 4.471 1.00 25.00 C ATOM 98 C THR A 7 4.980 8.352 5.165 1.00 25.00 C ATOM 99 O THR A 7 5.850 8.096 6.002 1.00 25.00 O ATOM 100 CB THR A 7 6.311 10.290 4.343 1.00 25.00 C ATOM 101 OG1 THR A 7 6.631 11.044 5.517 1.00 25.00 O ATOM 102 CG2 THR A 7 6.386 11.209 3.152 1.00 25.00 C ATOM 0 H THR A 7 3.458 11.249 4.365 1.00 25.00 H new ATOM 0 HA THR A 7 4.446 9.515 3.494 1.00 25.00 H new ATOM 0 HB THR A 7 7.015 9.467 4.221 1.00 25.00 H new ATOM 0 HG1 THR A 7 7.536 11.411 5.433 1.00 25.00 H new ATOM 0 HG21 THR A 7 7.394 11.616 3.069 1.00 25.00 H new ATOM 0 HG22 THR A 7 6.144 10.652 2.247 1.00 25.00 H new ATOM 0 HG23 THR A 7 5.675 12.025 3.277 1.00 25.00 H new ATOM 110 N LEU A 8 4.062 7.475 4.788 1.00 25.00 N ATOM 111 CA LEU A 8 3.999 6.142 5.368 1.00 25.00 C ATOM 112 C LEU A 8 5.268 5.354 5.099 1.00 25.00 C ATOM 113 O LEU A 8 5.650 5.122 3.953 1.00 25.00 O ATOM 114 CB LEU A 8 2.828 5.360 4.790 1.00 25.00 C ATOM 115 CG LEU A 8 1.489 5.423 5.519 1.00 25.00 C ATOM 116 CD1 LEU A 8 0.461 4.714 4.686 1.00 25.00 C ATOM 117 CD2 LEU A 8 1.537 4.814 6.918 1.00 25.00 C ATOM 0 H LEU A 8 3.350 7.663 4.082 1.00 25.00 H new ATOM 0 HA LEU A 8 3.875 6.273 6.443 1.00 25.00 H new ATOM 0 HB2 LEU A 8 2.668 5.706 3.769 1.00 25.00 H new ATOM 0 HB3 LEU A 8 3.125 4.313 4.729 1.00 25.00 H new ATOM 0 HG LEU A 8 1.231 6.474 5.653 1.00 25.00 H new ATOM 0 HD11 LEU A 8 -0.504 4.749 5.192 1.00 25.00 H new ATOM 0 HD12 LEU A 8 0.380 5.203 3.715 1.00 25.00 H new ATOM 0 HD13 LEU A 8 0.760 3.675 4.546 1.00 25.00 H new ATOM 0 HD21 LEU A 8 0.554 4.891 7.382 1.00 25.00 H new ATOM 0 HD22 LEU A 8 1.825 3.765 6.848 1.00 25.00 H new ATOM 0 HD23 LEU A 8 2.267 5.351 7.524 1.00 25.00 H new ATOM 129 N CYS A 9 5.891 4.913 6.174 1.00 25.00 N ATOM 130 CA CYS A 9 7.119 4.138 6.117 1.00 25.00 C ATOM 131 C CYS A 9 7.264 3.450 7.473 1.00 25.00 C ATOM 132 O CYS A 9 6.339 3.487 8.276 1.00 25.00 O ATOM 133 CB CYS A 9 8.318 5.056 5.853 1.00 25.00 C ATOM 134 SG CYS A 9 9.533 4.261 4.757 1.00 25.00 S ATOM 0 H CYS A 9 5.557 5.083 7.123 1.00 25.00 H new ATOM 0 HA CYS A 9 7.085 3.408 5.309 1.00 25.00 H new ATOM 0 HB2 CYS A 9 7.973 5.987 5.402 1.00 25.00 H new ATOM 0 HB3 CYS A 9 8.794 5.317 6.798 1.00 25.00 H new ATOM 139 N GLY A 10 8.429 2.865 7.740 1.00 25.00 N ATOM 140 CA GLY A 10 8.722 2.339 9.072 1.00 25.00 C ATOM 141 C GLY A 10 7.801 1.245 9.574 1.00 25.00 C ATOM 142 O GLY A 10 7.524 1.171 10.753 1.00 25.00 O ATOM 0 H GLY A 10 9.179 2.744 7.060 1.00 25.00 H new ATOM 0 HA2 GLY A 10 9.742 1.956 9.073 1.00 25.00 H new ATOM 0 HA3 GLY A 10 8.692 3.166 9.782 1.00 25.00 H new ATOM 146 N GLY A 11 7.295 0.411 8.675 1.00 25.00 N ATOM 147 CA GLY A 11 6.381 -0.657 9.064 1.00 25.00 C ATOM 148 C GLY A 11 4.919 -0.248 9.032 1.00 25.00 C ATOM 149 O GLY A 11 4.088 -1.026 8.598 1.00 25.00 O ATOM 0 H GLY A 11 7.500 0.452 7.677 1.00 25.00 H new ATOM 0 HA2 GLY A 11 6.526 -1.508 8.399 1.00 25.00 H new ATOM 0 HA3 GLY A 11 6.634 -0.992 10.070 1.00 25.00 H new ATOM 153 N GLU A 12 4.616 0.994 9.388 1.00 25.00 N ATOM 154 CA GLU A 12 3.233 1.490 9.354 1.00 25.00 C ATOM 155 C GLU A 12 2.658 1.386 7.938 1.00 25.00 C ATOM 156 O GLU A 12 1.471 1.150 7.741 1.00 25.00 O ATOM 157 CB GLU A 12 3.186 2.958 9.801 1.00 25.00 C ATOM 158 CG GLU A 12 3.762 3.225 11.193 1.00 25.00 C ATOM 159 CD GLU A 12 3.074 2.434 12.272 1.00 25.00 C ATOM 160 OE1 GLU A 12 3.659 1.855 13.140 1.00 25.00 O ATOM 161 OE2 GLU A 12 1.790 2.464 12.207 1.00 25.00 O ATOM 0 H GLU A 12 5.302 1.680 9.704 1.00 25.00 H new ATOM 0 HA GLU A 12 2.638 0.878 10.032 1.00 25.00 H new ATOM 0 HB2 GLU A 12 3.732 3.561 9.076 1.00 25.00 H new ATOM 0 HB3 GLU A 12 2.150 3.296 9.781 1.00 25.00 H new ATOM 0 HG2 GLU A 12 4.825 2.983 11.194 1.00 25.00 H new ATOM 0 HG3 GLU A 12 3.677 4.288 11.418 1.00 25.00 H new ATOM 168 N LEU A 13 3.528 1.539 6.951 1.00 25.00 N ATOM 169 CA LEU A 13 3.135 1.400 5.550 1.00 25.00 C ATOM 170 C LEU A 13 2.586 -0.014 5.271 1.00 25.00 C ATOM 171 O LEU A 13 1.642 -0.194 4.514 1.00 25.00 O ATOM 172 CB LEU A 13 4.367 1.637 4.661 1.00 25.00 C ATOM 173 CG LEU A 13 4.182 1.451 3.142 1.00 25.00 C ATOM 174 CD1 LEU A 13 3.063 2.316 2.597 1.00 25.00 C ATOM 175 CD2 LEU A 13 5.497 1.789 2.440 1.00 25.00 C ATOM 0 H LEU A 13 4.514 1.760 7.091 1.00 25.00 H new ATOM 0 HA LEU A 13 2.355 2.129 5.332 1.00 25.00 H new ATOM 0 HB2 LEU A 13 4.721 2.653 4.837 1.00 25.00 H new ATOM 0 HB3 LEU A 13 5.157 0.963 4.991 1.00 25.00 H new ATOM 0 HG LEU A 13 3.907 0.413 2.953 1.00 25.00 H new ATOM 0 HD11 LEU A 13 2.967 2.153 1.523 1.00 25.00 H new ATOM 0 HD12 LEU A 13 2.127 2.052 3.089 1.00 25.00 H new ATOM 0 HD13 LEU A 13 3.289 3.365 2.786 1.00 25.00 H new ATOM 0 HD21 LEU A 13 5.378 1.661 1.364 1.00 25.00 H new ATOM 0 HD22 LEU A 13 5.769 2.822 2.655 1.00 25.00 H new ATOM 0 HD23 LEU A 13 6.283 1.125 2.800 1.00 25.00 H new ATOM 187 N VAL A 14 3.203 -1.014 5.887 1.00 25.00 N ATOM 188 CA VAL A 14 2.831 -2.420 5.675 1.00 25.00 C ATOM 189 C VAL A 14 1.493 -2.714 6.338 1.00 25.00 C ATOM 190 O VAL A 14 0.645 -3.379 5.751 1.00 25.00 O ATOM 191 CB VAL A 14 3.917 -3.387 6.253 1.00 25.00 C ATOM 192 CG1 VAL A 14 3.517 -4.851 6.075 1.00 25.00 C ATOM 193 CG2 VAL A 14 5.267 -3.148 5.563 1.00 25.00 C ATOM 0 H VAL A 14 3.971 -0.882 6.545 1.00 25.00 H new ATOM 0 HA VAL A 14 2.754 -2.585 4.600 1.00 25.00 H new ATOM 0 HB VAL A 14 4.004 -3.177 7.319 1.00 25.00 H new ATOM 0 HG11 VAL A 14 4.295 -5.493 6.488 1.00 25.00 H new ATOM 0 HG12 VAL A 14 2.578 -5.037 6.596 1.00 25.00 H new ATOM 0 HG13 VAL A 14 3.393 -5.068 5.014 1.00 25.00 H new ATOM 0 HG21 VAL A 14 6.012 -3.828 5.976 1.00 25.00 H new ATOM 0 HG22 VAL A 14 5.165 -3.327 4.493 1.00 25.00 H new ATOM 0 HG23 VAL A 14 5.584 -2.118 5.730 1.00 25.00 H new ATOM 203 N ASP A 15 1.283 -2.187 7.536 1.00 25.00 N ATOM 204 CA ASP A 15 0.011 -2.388 8.244 1.00 25.00 C ATOM 205 C ASP A 15 -1.113 -1.755 7.431 1.00 25.00 C ATOM 206 O ASP A 15 -2.190 -2.330 7.272 1.00 25.00 O ATOM 207 CB ASP A 15 0.071 -1.748 9.629 1.00 25.00 C ATOM 208 CG ASP A 15 1.069 -2.432 10.538 1.00 25.00 C ATOM 209 OD1 ASP A 15 0.918 -3.645 10.791 1.00 25.00 O ATOM 210 OD2 ASP A 15 2.041 -1.765 10.953 1.00 25.00 O ATOM 0 H ASP A 15 1.965 -1.621 8.041 1.00 25.00 H new ATOM 0 HA ASP A 15 -0.173 -3.456 8.363 1.00 25.00 H new ATOM 0 HB2 ASP A 15 0.337 -0.696 9.529 1.00 25.00 H new ATOM 0 HB3 ASP A 15 -0.918 -1.785 10.086 1.00 25.00 H new ATOM 215 N THR A 16 -0.827 -0.600 6.852 1.00 25.00 N ATOM 216 CA THR A 16 -1.795 0.077 5.994 1.00 25.00 C ATOM 217 C THR A 16 -2.095 -0.775 4.762 1.00 25.00 C ATOM 218 O THR A 16 -3.242 -0.923 4.378 1.00 25.00 O ATOM 219 CB THR A 16 -1.282 1.458 5.536 1.00 25.00 C ATOM 220 OG1 THR A 16 -0.892 2.230 6.678 1.00 25.00 O ATOM 221 CG2 THR A 16 -2.369 2.228 4.792 1.00 25.00 C ATOM 0 H THR A 16 0.062 -0.111 6.958 1.00 25.00 H new ATOM 0 HA THR A 16 -2.703 0.220 6.580 1.00 25.00 H new ATOM 0 HB THR A 16 -0.434 1.295 4.871 1.00 25.00 H new ATOM 0 HG1 THR A 16 -0.051 1.879 7.039 1.00 25.00 H new ATOM 0 HG21 THR A 16 -1.980 3.197 4.481 1.00 25.00 H new ATOM 0 HG22 THR A 16 -2.679 1.662 3.913 1.00 25.00 H new ATOM 0 HG23 THR A 16 -3.226 2.375 5.450 1.00 25.00 H new ATOM 229 N LEU A 17 -1.075 -1.361 4.151 1.00 25.00 N ATOM 230 CA LEU A 17 -1.283 -2.206 2.972 1.00 25.00 C ATOM 231 C LEU A 17 -2.132 -3.428 3.315 1.00 25.00 C ATOM 232 O LEU A 17 -3.007 -3.801 2.546 1.00 25.00 O ATOM 233 CB LEU A 17 0.059 -2.663 2.397 1.00 25.00 C ATOM 234 CG LEU A 17 0.752 -1.640 1.487 1.00 25.00 C ATOM 235 CD1 LEU A 17 2.230 -1.914 1.486 1.00 25.00 C ATOM 236 CD2 LEU A 17 0.211 -1.714 0.057 1.00 25.00 C ATOM 0 H LEU A 17 -0.102 -1.272 4.444 1.00 25.00 H new ATOM 0 HA LEU A 17 -1.811 -1.611 2.227 1.00 25.00 H new ATOM 0 HB2 LEU A 17 0.728 -2.906 3.223 1.00 25.00 H new ATOM 0 HB3 LEU A 17 -0.098 -3.582 1.833 1.00 25.00 H new ATOM 0 HG LEU A 17 0.553 -0.639 1.869 1.00 25.00 H new ATOM 0 HD11 LEU A 17 2.733 -1.193 0.842 1.00 25.00 H new ATOM 0 HD12 LEU A 17 2.617 -1.826 2.501 1.00 25.00 H new ATOM 0 HD13 LEU A 17 2.413 -2.922 1.114 1.00 25.00 H new ATOM 0 HD21 LEU A 17 0.721 -0.977 -0.564 1.00 25.00 H new ATOM 0 HD22 LEU A 17 0.385 -2.711 -0.347 1.00 25.00 H new ATOM 0 HD23 LEU A 17 -0.859 -1.506 0.062 1.00 25.00 H new ATOM 248 N GLN A 18 -1.909 -4.023 4.478 1.00 25.00 N ATOM 249 CA GLN A 18 -2.721 -5.161 4.905 1.00 25.00 C ATOM 250 C GLN A 18 -4.173 -4.730 5.088 1.00 25.00 C ATOM 251 O GLN A 18 -5.086 -5.418 4.646 1.00 25.00 O ATOM 252 CB GLN A 18 -2.195 -5.751 6.219 1.00 25.00 C ATOM 253 CG GLN A 18 -0.881 -6.509 6.075 1.00 25.00 C ATOM 254 CD GLN A 18 -0.391 -7.078 7.393 1.00 25.00 C ATOM 255 OE1 GLN A 18 -1.160 -7.548 8.206 1.00 25.00 O ATOM 256 NE2 GLN A 18 0.899 -7.045 7.592 1.00 25.00 N ATOM 0 H GLN A 18 -1.183 -3.744 5.138 1.00 25.00 H new ATOM 0 HA GLN A 18 -2.661 -5.926 4.131 1.00 25.00 H new ATOM 0 HB2 GLN A 18 -2.060 -4.944 6.940 1.00 25.00 H new ATOM 0 HB3 GLN A 18 -2.948 -6.424 6.631 1.00 25.00 H new ATOM 0 HG2 GLN A 18 -1.010 -7.320 5.358 1.00 25.00 H new ATOM 0 HG3 GLN A 18 -0.123 -5.841 5.667 1.00 25.00 H new ATOM 0 HE21 GLN A 18 1.514 -6.642 6.885 1.00 25.00 H new ATOM 0 HE22 GLN A 18 1.292 -7.423 8.454 1.00 25.00 H new ATOM 265 N PHE A 19 -4.384 -3.581 5.713 1.00 25.00 N ATOM 266 CA PHE A 19 -5.734 -3.069 5.950 1.00 25.00 C ATOM 267 C PHE A 19 -6.471 -2.723 4.648 1.00 25.00 C ATOM 268 O PHE A 19 -7.632 -3.075 4.471 1.00 25.00 O ATOM 269 CB PHE A 19 -5.656 -1.823 6.842 1.00 25.00 C ATOM 270 CG PHE A 19 -6.999 -1.250 7.201 1.00 25.00 C ATOM 271 CD1 PHE A 19 -7.736 -1.780 8.276 1.00 25.00 C ATOM 272 CD2 PHE A 19 -7.536 -0.175 6.465 1.00 25.00 C ATOM 273 CE1 PHE A 19 -9.005 -1.248 8.620 1.00 25.00 C ATOM 274 CE2 PHE A 19 -8.804 0.363 6.792 1.00 25.00 C ATOM 275 CZ PHE A 19 -9.539 -0.175 7.874 1.00 25.00 C ATOM 0 H PHE A 19 -3.639 -2.981 6.067 1.00 25.00 H new ATOM 0 HA PHE A 19 -6.301 -3.859 6.442 1.00 25.00 H new ATOM 0 HB2 PHE A 19 -5.122 -2.076 7.758 1.00 25.00 H new ATOM 0 HB3 PHE A 19 -5.069 -1.059 6.332 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -7.330 -2.602 8.846 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -6.974 0.243 5.643 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -9.560 -1.662 9.449 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -9.209 1.182 6.217 1.00 25.00 H new ATOM 0 HZ PHE A 19 -10.506 0.234 8.129 1.00 25.00 H new ATOM 285 N VAL A 20 -5.800 -2.009 3.751 1.00 25.00 N ATOM 286 CA VAL A 20 -6.422 -1.556 2.504 1.00 25.00 C ATOM 287 C VAL A 20 -6.685 -2.722 1.552 1.00 25.00 C ATOM 288 O VAL A 20 -7.726 -2.774 0.883 1.00 25.00 O ATOM 289 CB VAL A 20 -5.510 -0.493 1.790 1.00 25.00 C ATOM 290 CG1 VAL A 20 -6.050 -0.123 0.402 1.00 25.00 C ATOM 291 CG2 VAL A 20 -5.423 0.780 2.636 1.00 25.00 C ATOM 0 H VAL A 20 -4.825 -1.729 3.861 1.00 25.00 H new ATOM 0 HA VAL A 20 -7.378 -1.101 2.764 1.00 25.00 H new ATOM 0 HB VAL A 20 -4.523 -0.940 1.675 1.00 25.00 H new ATOM 0 HG11 VAL A 20 -5.393 0.614 -0.060 1.00 25.00 H new ATOM 0 HG12 VAL A 20 -6.090 -1.015 -0.223 1.00 25.00 H new ATOM 0 HG13 VAL A 20 -7.052 0.296 0.501 1.00 25.00 H new ATOM 0 HG21 VAL A 20 -4.789 1.509 2.132 1.00 25.00 H new ATOM 0 HG22 VAL A 20 -6.421 1.197 2.769 1.00 25.00 H new ATOM 0 HG23 VAL A 20 -4.997 0.541 3.610 1.00 25.00 H new ATOM 301 N CYS A 21 -5.742 -3.645 1.449 1.00 25.00 N ATOM 302 CA CYS A 21 -5.877 -4.742 0.498 1.00 25.00 C ATOM 303 C CYS A 21 -6.708 -5.898 1.033 1.00 25.00 C ATOM 304 O CYS A 21 -7.406 -6.562 0.263 1.00 25.00 O ATOM 305 CB CYS A 21 -4.501 -5.227 0.071 1.00 25.00 C ATOM 306 SG CYS A 21 -3.513 -3.884 -0.666 1.00 25.00 S ATOM 0 H CYS A 21 -4.885 -3.660 2.003 1.00 25.00 H new ATOM 0 HA CYS A 21 -6.416 -4.352 -0.365 1.00 25.00 H new ATOM 0 HB2 CYS A 21 -3.975 -5.635 0.934 1.00 25.00 H new ATOM 0 HB3 CYS A 21 -4.608 -6.038 -0.650 1.00 25.00 H new ATOM 311 N GLY A 22 -6.673 -6.118 2.337 1.00 25.00 N ATOM 312 CA GLY A 22 -7.456 -7.186 2.928 1.00 25.00 C ATOM 313 C GLY A 22 -6.994 -8.556 2.481 1.00 25.00 C ATOM 314 O GLY A 22 -5.801 -8.851 2.416 1.00 25.00 O ATOM 0 H GLY A 22 -6.117 -5.577 2.999 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -7.393 -7.121 4.014 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -8.505 -7.054 2.661 1.00 25.00 H new ATOM 318 N ASP A 23 -7.968 -9.382 2.137 1.00 25.00 N ATOM 319 CA ASP A 23 -7.758 -10.762 1.696 1.00 25.00 C ATOM 320 C ASP A 23 -6.997 -10.886 0.376 1.00 25.00 C ATOM 321 O ASP A 23 -6.559 -11.970 0.008 1.00 25.00 O ATOM 322 CB ASP A 23 -9.128 -11.444 1.517 1.00 25.00 C ATOM 323 CG ASP A 23 -9.956 -10.827 0.388 1.00 25.00 C ATOM 324 OD1 ASP A 23 -10.183 -9.594 0.414 1.00 25.00 O ATOM 325 OD2 ASP A 23 -10.396 -11.569 -0.513 1.00 25.00 O ATOM 0 H ASP A 23 -8.951 -9.111 2.155 1.00 25.00 H new ATOM 0 HA ASP A 23 -7.151 -11.238 2.466 1.00 25.00 H new ATOM 0 HB2 ASP A 23 -8.977 -12.504 1.313 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -9.687 -11.376 2.450 1.00 25.00 H new ATOM 330 N ARG A 24 -6.859 -9.785 -0.350 1.00 25.00 N ATOM 331 CA ARG A 24 -6.217 -9.810 -1.660 1.00 25.00 C ATOM 332 C ARG A 24 -4.693 -9.860 -1.658 1.00 25.00 C ATOM 333 O ARG A 24 -4.094 -10.307 -2.632 1.00 25.00 O ATOM 334 CB ARG A 24 -6.657 -8.587 -2.439 1.00 25.00 C ATOM 335 CG ARG A 24 -8.149 -8.566 -2.744 1.00 25.00 C ATOM 336 CD ARG A 24 -8.533 -7.262 -3.392 1.00 25.00 C ATOM 337 NE ARG A 24 -8.505 -6.154 -2.418 1.00 25.00 N ATOM 338 CZ ARG A 24 -8.506 -4.864 -2.720 1.00 25.00 C ATOM 339 NH1 ARG A 24 -8.498 -4.441 -3.959 1.00 25.00 N ATOM 340 NH2 ARG A 24 -8.518 -3.983 -1.758 1.00 25.00 N ATOM 0 H ARG A 24 -7.182 -8.863 -0.056 1.00 25.00 H new ATOM 0 HA ARG A 24 -6.536 -10.747 -2.116 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -6.397 -7.692 -1.873 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -6.102 -8.544 -3.376 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -8.404 -9.396 -3.403 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -8.717 -8.704 -1.824 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -7.849 -7.046 -4.213 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -9.531 -7.347 -3.822 1.00 25.00 H new ATOM 0 HE ARG A 24 -8.483 -6.402 -1.429 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -8.491 -5.112 -4.727 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -8.499 -3.440 -4.156 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -8.526 -4.290 -0.785 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -8.519 -2.987 -1.978 1.00 25.00 H new ATOM 354 N GLY A 25 -4.053 -9.367 -0.606 1.00 25.00 N ATOM 355 CA GLY A 25 -2.603 -9.302 -0.588 1.00 25.00 C ATOM 356 C GLY A 25 -2.111 -8.107 -1.385 1.00 25.00 C ATOM 357 O GLY A 25 -2.902 -7.358 -1.950 1.00 25.00 O ATOM 0 H GLY A 25 -4.510 -9.011 0.234 1.00 25.00 H new ATOM 0 HA2 GLY A 25 -2.250 -9.230 0.441 1.00 25.00 H new ATOM 0 HA3 GLY A 25 -2.187 -10.220 -1.004 1.00 25.00 H new ATOM 361 N PHE A 26 -0.805 -7.902 -1.394 1.00 25.00 N ATOM 362 CA PHE A 26 -0.211 -6.726 -2.038 1.00 25.00 C ATOM 363 C PHE A 26 1.235 -6.928 -2.490 1.00 25.00 C ATOM 364 O PHE A 26 1.896 -7.897 -2.110 1.00 25.00 O ATOM 365 CB PHE A 26 -0.255 -5.553 -1.057 1.00 25.00 C ATOM 366 CG PHE A 26 0.555 -5.778 0.200 1.00 25.00 C ATOM 367 CD1 PHE A 26 -0.056 -6.288 1.365 1.00 25.00 C ATOM 368 CD2 PHE A 26 1.929 -5.479 0.231 1.00 25.00 C ATOM 369 CE1 PHE A 26 0.701 -6.501 2.550 1.00 25.00 C ATOM 370 CE2 PHE A 26 2.696 -5.696 1.408 1.00 25.00 C ATOM 371 CZ PHE A 26 2.076 -6.207 2.564 1.00 25.00 C ATOM 0 H PHE A 26 -0.128 -8.532 -0.964 1.00 25.00 H new ATOM 0 HA PHE A 26 -0.798 -6.534 -2.937 1.00 25.00 H new ATOM 0 HB2 PHE A 26 0.112 -4.658 -1.559 1.00 25.00 H new ATOM 0 HB3 PHE A 26 -1.292 -5.361 -0.781 1.00 25.00 H new ATOM 0 HD1 PHE A 26 -1.111 -6.519 1.357 1.00 25.00 H new ATOM 0 HD2 PHE A 26 2.408 -5.079 -0.651 1.00 25.00 H new ATOM 0 HE1 PHE A 26 0.221 -6.888 3.437 1.00 25.00 H new ATOM 0 HE2 PHE A 26 3.752 -5.469 1.415 1.00 25.00 H new ATOM 0 HZ PHE A 26 2.655 -6.373 3.460 1.00 25.00 H new ATOM 381 N TYR A 27 1.727 -5.970 -3.265 1.00 25.00 N ATOM 382 CA TYR A 27 3.113 -5.967 -3.737 1.00 25.00 C ATOM 383 C TYR A 27 3.942 -4.917 -2.994 1.00 25.00 C ATOM 384 O TYR A 27 3.470 -3.820 -2.699 1.00 25.00 O ATOM 385 CB TYR A 27 3.144 -5.665 -5.235 1.00 25.00 C ATOM 386 CG TYR A 27 2.518 -6.755 -6.078 1.00 25.00 C ATOM 387 CD1 TYR A 27 1.188 -6.641 -6.540 1.00 25.00 C ATOM 388 CD2 TYR A 27 3.245 -7.916 -6.411 1.00 25.00 C ATOM 389 CE1 TYR A 27 0.605 -7.671 -7.334 1.00 25.00 C ATOM 390 CE2 TYR A 27 2.663 -8.946 -7.196 1.00 25.00 C ATOM 391 CZ TYR A 27 1.350 -8.813 -7.650 1.00 25.00 C ATOM 392 OH TYR A 27 0.798 -9.810 -8.416 1.00 25.00 O ATOM 0 H TYR A 27 1.180 -5.172 -3.586 1.00 25.00 H new ATOM 0 HA TYR A 27 3.542 -6.950 -3.545 1.00 25.00 H new ATOM 0 HB2 TYR A 27 2.621 -4.727 -5.420 1.00 25.00 H new ATOM 0 HB3 TYR A 27 4.178 -5.521 -5.548 1.00 25.00 H new ATOM 0 HD1 TYR A 27 0.608 -5.765 -6.289 1.00 25.00 H new ATOM 0 HD2 TYR A 27 4.262 -8.024 -6.063 1.00 25.00 H new ATOM 0 HE1 TYR A 27 -0.409 -7.571 -7.691 1.00 25.00 H new ATOM 0 HE2 TYR A 27 3.234 -9.829 -7.441 1.00 25.00 H new ATOM 0 HH TYR A 27 1.453 -10.528 -8.540 1.00 25.00 H new ATOM 402 N PHE A 28 5.196 -5.246 -2.716 1.00 25.00 N ATOM 403 CA PHE A 28 6.104 -4.349 -2.002 1.00 25.00 C ATOM 404 C PHE A 28 7.425 -4.258 -2.773 1.00 25.00 C ATOM 405 O PHE A 28 7.646 -5.017 -3.714 1.00 25.00 O ATOM 406 CB PHE A 28 6.349 -4.889 -0.585 1.00 25.00 C ATOM 407 CG PHE A 28 6.597 -3.812 0.447 1.00 25.00 C ATOM 408 CD1 PHE A 28 5.520 -3.147 1.053 1.00 25.00 C ATOM 409 CD2 PHE A 28 7.902 -3.471 0.837 1.00 25.00 C ATOM 410 CE1 PHE A 28 5.741 -2.141 2.034 1.00 25.00 C ATOM 411 CE2 PHE A 28 8.139 -2.472 1.817 1.00 25.00 C ATOM 412 CZ PHE A 28 7.051 -1.802 2.411 1.00 25.00 C ATOM 0 H PHE A 28 5.615 -6.139 -2.977 1.00 25.00 H new ATOM 0 HA PHE A 28 5.664 -3.355 -1.926 1.00 25.00 H new ATOM 0 HB2 PHE A 28 5.487 -5.481 -0.278 1.00 25.00 H new ATOM 0 HB3 PHE A 28 7.206 -5.562 -0.606 1.00 25.00 H new ATOM 0 HD1 PHE A 28 4.509 -3.403 0.771 1.00 25.00 H new ATOM 0 HD2 PHE A 28 8.741 -3.978 0.383 1.00 25.00 H new ATOM 0 HE1 PHE A 28 4.901 -1.637 2.489 1.00 25.00 H new ATOM 0 HE2 PHE A 28 9.150 -2.226 2.106 1.00 25.00 H new ATOM 0 HZ PHE A 28 7.223 -1.034 3.150 1.00 25.00 H new ATOM 422 N SER A 29 8.307 -3.349 -2.376 1.00 25.00 N ATOM 423 CA SER A 29 9.627 -3.218 -3.005 1.00 25.00 C ATOM 424 C SER A 29 10.668 -3.919 -2.139 1.00 25.00 C ATOM 425 O SER A 29 10.625 -3.802 -0.925 1.00 25.00 O ATOM 426 CB SER A 29 10.014 -1.747 -3.152 1.00 25.00 C ATOM 427 OG SER A 29 11.235 -1.629 -3.856 1.00 25.00 O ATOM 0 H SER A 29 8.137 -2.687 -1.619 1.00 25.00 H new ATOM 0 HA SER A 29 9.587 -3.673 -3.995 1.00 25.00 H new ATOM 0 HB2 SER A 29 9.228 -1.208 -3.681 1.00 25.00 H new ATOM 0 HB3 SER A 29 10.108 -1.288 -2.168 1.00 25.00 H new ATOM 0 HG SER A 29 11.471 -0.682 -3.945 1.00 25.00 H new ATOM 433 N ARG A 30 11.584 -4.655 -2.756 1.00 25.00 N ATOM 434 CA ARG A 30 12.599 -5.413 -1.999 1.00 25.00 C ATOM 435 C ARG A 30 14.034 -5.433 -2.552 1.00 25.00 C ATOM 436 O ARG A 30 14.980 -5.165 -1.814 1.00 25.00 O ATOM 437 CB ARG A 30 12.102 -6.848 -1.751 1.00 25.00 C ATOM 438 CG ARG A 30 11.951 -7.214 -0.278 1.00 25.00 C ATOM 439 CD ARG A 30 13.299 -7.501 0.390 1.00 25.00 C ATOM 440 NE ARG A 30 13.116 -7.998 1.770 1.00 25.00 N ATOM 441 CZ ARG A 30 12.889 -9.266 2.109 1.00 25.00 C ATOM 442 NH1 ARG A 30 12.804 -10.230 1.220 1.00 25.00 N ATOM 443 NH2 ARG A 30 12.735 -9.571 3.366 1.00 25.00 N ATOM 0 H ARG A 30 11.654 -4.749 -3.769 1.00 25.00 H new ATOM 0 HA ARG A 30 12.700 -4.850 -1.071 1.00 25.00 H new ATOM 0 HB2 ARG A 30 11.140 -6.977 -2.246 1.00 25.00 H new ATOM 0 HB3 ARG A 30 12.797 -7.546 -2.218 1.00 25.00 H new ATOM 0 HG2 ARG A 30 11.454 -6.399 0.248 1.00 25.00 H new ATOM 0 HG3 ARG A 30 11.309 -8.090 -0.187 1.00 25.00 H new ATOM 0 HD2 ARG A 30 13.848 -8.239 -0.195 1.00 25.00 H new ATOM 0 HD3 ARG A 30 13.901 -6.593 0.405 1.00 25.00 H new ATOM 0 HE ARG A 30 13.168 -7.314 2.525 1.00 25.00 H new ATOM 0 HH11 ARG A 30 12.913 -10.020 0.228 1.00 25.00 H new ATOM 0 HH12 ARG A 30 12.629 -11.188 1.522 1.00 25.00 H new ATOM 0 HH21 ARG A 30 12.789 -8.842 4.078 1.00 25.00 H new ATOM 0 HH22 ARG A 30 12.561 -10.538 3.638 1.00 25.00 H new ATOM 457 N PRO A 31 14.224 -5.792 -3.827 1.00 25.00 N ATOM 458 CA PRO A 31 15.586 -5.858 -4.362 1.00 25.00 C ATOM 459 C PRO A 31 16.158 -4.485 -4.702 1.00 25.00 C ATOM 460 O PRO A 31 15.421 -3.543 -4.984 1.00 25.00 O ATOM 461 CB PRO A 31 15.405 -6.696 -5.630 1.00 25.00 C ATOM 462 CG PRO A 31 14.036 -6.335 -6.106 1.00 25.00 C ATOM 463 CD PRO A 31 13.227 -6.182 -4.836 1.00 25.00 C ATOM 0 HA PRO A 31 16.291 -6.275 -3.643 1.00 25.00 H new ATOM 0 HB2 PRO A 31 16.163 -6.460 -6.377 1.00 25.00 H new ATOM 0 HB3 PRO A 31 15.487 -7.762 -5.419 1.00 25.00 H new ATOM 0 HG2 PRO A 31 14.047 -5.411 -6.685 1.00 25.00 H new ATOM 0 HG3 PRO A 31 13.622 -7.110 -6.751 1.00 25.00 H new ATOM 0 HD2 PRO A 31 12.451 -5.424 -4.945 1.00 25.00 H new ATOM 0 HD3 PRO A 31 12.728 -7.112 -4.566 1.00 25.00 H new ATOM 471 N ALA A 32 17.480 -4.393 -4.726 1.00 25.00 N ATOM 472 CA ALA A 32 18.159 -3.172 -5.138 1.00 25.00 C ATOM 473 C ALA A 32 18.636 -3.346 -6.582 1.00 25.00 C ATOM 474 O ALA A 32 19.068 -4.428 -6.976 1.00 25.00 O ATOM 475 CB ALA A 32 19.352 -2.892 -4.211 1.00 25.00 C ATOM 0 H ALA A 32 18.107 -5.154 -4.464 1.00 25.00 H new ATOM 0 HA ALA A 32 17.475 -2.326 -5.075 1.00 25.00 H new ATOM 0 HB1 ALA A 32 19.852 -1.977 -4.528 1.00 25.00 H new ATOM 0 HB2 ALA A 32 18.997 -2.775 -3.187 1.00 25.00 H new ATOM 0 HB3 ALA A 32 20.054 -3.725 -4.259 1.00 25.00 H new ATOM 481 N SER A 33 18.579 -2.272 -7.352 1.00 25.00 N ATOM 482 CA SER A 33 19.083 -2.269 -8.725 1.00 25.00 C ATOM 483 C SER A 33 20.392 -1.499 -8.720 1.00 25.00 C ATOM 484 O SER A 33 20.621 -0.684 -7.840 1.00 25.00 O ATOM 485 CB SER A 33 18.083 -1.590 -9.661 1.00 25.00 C ATOM 486 OG SER A 33 16.903 -2.363 -9.774 1.00 25.00 O ATOM 0 H SER A 33 18.186 -1.381 -7.050 1.00 25.00 H new ATOM 0 HA SER A 33 19.230 -3.289 -9.079 1.00 25.00 H new ATOM 0 HB2 SER A 33 17.839 -0.597 -9.283 1.00 25.00 H new ATOM 0 HB3 SER A 33 18.532 -1.455 -10.645 1.00 25.00 H new ATOM 0 HG SER A 33 16.503 -2.223 -10.658 1.00 25.00 H new ATOM 492 N ARG A 34 21.246 -1.754 -9.708 1.00 25.00 N ATOM 493 CA ARG A 34 22.537 -1.058 -9.805 1.00 25.00 C ATOM 494 C ARG A 34 22.357 0.439 -10.034 1.00 25.00 C ATOM 495 O ARG A 34 23.201 1.231 -9.651 1.00 25.00 O ATOM 496 CB ARG A 34 23.389 -1.632 -10.947 1.00 25.00 C ATOM 497 CG ARG A 34 24.280 -2.801 -10.538 1.00 25.00 C ATOM 498 CD ARG A 34 23.554 -4.147 -10.530 1.00 25.00 C ATOM 499 NE ARG A 34 24.499 -5.245 -10.243 1.00 25.00 N ATOM 500 CZ ARG A 34 24.199 -6.542 -10.248 1.00 25.00 C ATOM 501 NH1 ARG A 34 22.993 -6.984 -10.514 1.00 25.00 N ATOM 502 NH2 ARG A 34 25.134 -7.409 -9.975 1.00 25.00 N ATOM 0 H ARG A 34 21.074 -2.432 -10.451 1.00 25.00 H new ATOM 0 HA ARG A 34 23.045 -1.213 -8.853 1.00 25.00 H new ATOM 0 HB2 ARG A 34 22.728 -1.958 -11.750 1.00 25.00 H new ATOM 0 HB3 ARG A 34 24.015 -0.837 -11.352 1.00 25.00 H new ATOM 0 HG2 ARG A 34 25.127 -2.858 -11.221 1.00 25.00 H new ATOM 0 HG3 ARG A 34 24.684 -2.609 -9.544 1.00 25.00 H new ATOM 0 HD2 ARG A 34 22.763 -4.135 -9.780 1.00 25.00 H new ATOM 0 HD3 ARG A 34 23.076 -4.314 -11.495 1.00 25.00 H new ATOM 0 HE ARG A 34 25.461 -4.988 -10.023 1.00 25.00 H new ATOM 0 HH11 ARG A 34 22.244 -6.325 -10.727 1.00 25.00 H new ATOM 0 HH12 ARG A 34 22.804 -7.986 -10.508 1.00 25.00 H new ATOM 0 HH21 ARG A 34 26.079 -7.090 -9.762 1.00 25.00 H new ATOM 0 HH22 ARG A 34 24.920 -8.406 -9.975 1.00 25.00 H new ATOM 516 N VAL A 35 21.261 0.808 -10.676 1.00 25.00 N ATOM 517 CA VAL A 35 20.938 2.203 -10.937 1.00 25.00 C ATOM 518 C VAL A 35 19.509 2.462 -10.470 1.00 25.00 C ATOM 519 O VAL A 35 18.751 1.520 -10.244 1.00 25.00 O ATOM 520 CB VAL A 35 21.078 2.545 -12.449 1.00 25.00 C ATOM 521 CG1 VAL A 35 22.535 2.381 -12.905 1.00 25.00 C ATOM 522 CG2 VAL A 35 20.160 1.664 -13.319 1.00 25.00 C ATOM 0 H VAL A 35 20.569 0.149 -11.032 1.00 25.00 H new ATOM 0 HA VAL A 35 21.637 2.839 -10.394 1.00 25.00 H new ATOM 0 HB VAL A 35 20.773 3.584 -12.576 1.00 25.00 H new ATOM 0 HG11 VAL A 35 22.614 2.624 -13.965 1.00 25.00 H new ATOM 0 HG12 VAL A 35 23.174 3.051 -12.330 1.00 25.00 H new ATOM 0 HG13 VAL A 35 22.853 1.351 -12.745 1.00 25.00 H new ATOM 0 HG21 VAL A 35 20.286 1.932 -14.368 1.00 25.00 H new ATOM 0 HG22 VAL A 35 20.422 0.615 -13.179 1.00 25.00 H new ATOM 0 HG23 VAL A 35 19.122 1.820 -13.027 1.00 25.00 H new ATOM 532 N SER A 36 19.151 3.729 -10.332 1.00 25.00 N ATOM 533 CA SER A 36 17.808 4.123 -9.908 1.00 25.00 C ATOM 534 C SER A 36 16.799 3.946 -11.048 1.00 25.00 C ATOM 535 O SER A 36 17.093 3.292 -12.043 1.00 25.00 O ATOM 536 CB SER A 36 17.841 5.580 -9.456 1.00 25.00 C ATOM 537 OG SER A 36 18.284 6.417 -10.507 1.00 25.00 O ATOM 0 H SER A 36 19.778 4.514 -10.509 1.00 25.00 H new ATOM 0 HA SER A 36 17.493 3.485 -9.082 1.00 25.00 H new ATOM 0 HB2 SER A 36 16.847 5.889 -9.132 1.00 25.00 H new ATOM 0 HB3 SER A 36 18.503 5.685 -8.596 1.00 25.00 H new ATOM 0 HG SER A 36 18.297 7.348 -10.200 1.00 25.00 H new ATOM 543 N ARG A 37 15.618 4.549 -10.882 1.00 25.00 N ATOM 544 CA ARG A 37 14.504 4.530 -11.854 1.00 25.00 C ATOM 545 C ARG A 37 14.181 3.157 -12.468 1.00 25.00 C ATOM 546 O ARG A 37 13.779 3.055 -13.625 1.00 25.00 O ATOM 547 CB ARG A 37 14.702 5.606 -12.932 1.00 25.00 C ATOM 548 CG ARG A 37 15.912 5.418 -13.818 1.00 25.00 C ATOM 549 CD ARG A 37 15.763 6.192 -15.072 1.00 25.00 C ATOM 550 NE ARG A 37 16.017 7.633 -14.887 1.00 25.00 N ATOM 551 CZ ARG A 37 15.947 8.551 -15.847 1.00 25.00 C ATOM 552 NH1 ARG A 37 15.632 8.250 -17.083 1.00 25.00 N ATOM 553 NH2 ARG A 37 16.195 9.798 -15.553 1.00 25.00 N ATOM 0 H ARG A 37 15.397 5.083 -10.042 1.00 25.00 H new ATOM 0 HA ARG A 37 13.616 4.767 -11.268 1.00 25.00 H new ATOM 0 HB2 ARG A 37 13.812 5.634 -13.561 1.00 25.00 H new ATOM 0 HB3 ARG A 37 14.778 6.577 -12.443 1.00 25.00 H new ATOM 0 HG2 ARG A 37 16.810 5.739 -13.290 1.00 25.00 H new ATOM 0 HG3 ARG A 37 16.040 4.361 -14.050 1.00 25.00 H new ATOM 0 HD2 ARG A 37 16.452 5.799 -15.820 1.00 25.00 H new ATOM 0 HD3 ARG A 37 14.755 6.052 -15.462 1.00 25.00 H new ATOM 0 HE ARG A 37 16.266 7.950 -13.950 1.00 25.00 H new ATOM 0 HH11 ARG A 37 15.430 7.283 -17.337 1.00 25.00 H new ATOM 0 HH12 ARG A 37 15.589 8.983 -17.791 1.00 25.00 H new ATOM 0 HH21 ARG A 37 16.439 10.058 -14.597 1.00 25.00 H new ATOM 0 HH22 ARG A 37 16.145 10.513 -16.279 1.00 25.00 H new ATOM 567 N ARG A 38 14.302 2.114 -11.660 1.00 25.00 N ATOM 568 CA ARG A 38 13.923 0.757 -12.081 1.00 25.00 C ATOM 569 C ARG A 38 12.875 0.169 -11.148 1.00 25.00 C ATOM 570 O ARG A 38 12.892 0.442 -9.950 1.00 25.00 O ATOM 571 CB ARG A 38 15.141 -0.169 -12.113 1.00 25.00 C ATOM 572 CG ARG A 38 16.212 0.256 -13.100 1.00 25.00 C ATOM 573 CD ARG A 38 16.901 -0.954 -13.723 1.00 25.00 C ATOM 574 NE ARG A 38 17.930 -0.548 -14.701 1.00 25.00 N ATOM 575 CZ ARG A 38 17.703 -0.241 -15.977 1.00 25.00 C ATOM 576 NH1 ARG A 38 16.506 -0.270 -16.507 1.00 25.00 N ATOM 577 NH2 ARG A 38 18.708 0.103 -16.731 1.00 25.00 N ATOM 0 H ARG A 38 14.659 2.173 -10.706 1.00 25.00 H new ATOM 0 HA ARG A 38 13.506 0.836 -13.085 1.00 25.00 H new ATOM 0 HB2 ARG A 38 15.578 -0.213 -11.115 1.00 25.00 H new ATOM 0 HB3 ARG A 38 14.811 -1.178 -12.362 1.00 25.00 H new ATOM 0 HG2 ARG A 38 15.765 0.867 -13.884 1.00 25.00 H new ATOM 0 HG3 ARG A 38 16.951 0.877 -12.594 1.00 25.00 H new ATOM 0 HD2 ARG A 38 17.360 -1.556 -12.939 1.00 25.00 H new ATOM 0 HD3 ARG A 38 16.159 -1.583 -14.214 1.00 25.00 H new ATOM 0 HE ARG A 38 18.894 -0.499 -14.372 1.00 25.00 H new ATOM 0 HH11 ARG A 38 15.702 -0.535 -15.938 1.00 25.00 H new ATOM 0 HH12 ARG A 38 16.377 -0.027 -17.489 1.00 25.00 H new ATOM 0 HH21 ARG A 38 19.650 0.134 -16.342 1.00 25.00 H new ATOM 0 HH22 ARG A 38 18.553 0.341 -17.711 1.00 25.00 H new ATOM 591 N SER A 39 12.021 -0.680 -11.719 1.00 25.00 N ATOM 592 CA SER A 39 10.951 -1.408 -11.010 1.00 25.00 C ATOM 593 C SER A 39 9.885 -0.488 -10.407 1.00 25.00 C ATOM 594 O SER A 39 9.953 0.731 -10.528 1.00 25.00 O ATOM 595 CB SER A 39 11.550 -2.321 -9.926 1.00 25.00 C ATOM 596 OG SER A 39 10.656 -3.366 -9.587 1.00 25.00 O ATOM 0 H SER A 39 12.049 -0.891 -12.716 1.00 25.00 H new ATOM 0 HA SER A 39 10.443 -2.015 -11.759 1.00 25.00 H new ATOM 0 HB2 SER A 39 12.490 -2.744 -10.281 1.00 25.00 H new ATOM 0 HB3 SER A 39 11.780 -1.733 -9.038 1.00 25.00 H new ATOM 0 HG SER A 39 11.061 -3.933 -8.898 1.00 25.00 H new ATOM 602 N ARG A 40 8.882 -1.095 -9.782 1.00 25.00 N ATOM 603 CA ARG A 40 7.810 -0.358 -9.101 1.00 25.00 C ATOM 604 C ARG A 40 8.148 -0.391 -7.617 1.00 25.00 C ATOM 605 O ARG A 40 8.884 -1.269 -7.174 1.00 25.00 O ATOM 606 CB ARG A 40 6.431 -1.006 -9.358 1.00 25.00 C ATOM 607 CG ARG A 40 6.251 -2.415 -8.741 1.00 25.00 C ATOM 608 CD ARG A 40 4.813 -2.933 -8.879 1.00 25.00 C ATOM 609 NE ARG A 40 4.466 -3.307 -10.262 1.00 25.00 N ATOM 610 CZ ARG A 40 3.290 -3.803 -10.648 1.00 25.00 C ATOM 611 NH1 ARG A 40 2.301 -4.004 -9.810 1.00 25.00 N ATOM 612 NH2 ARG A 40 3.110 -4.105 -11.903 1.00 25.00 N ATOM 0 H ARG A 40 8.784 -2.109 -9.730 1.00 25.00 H new ATOM 0 HA ARG A 40 7.745 0.664 -9.475 1.00 25.00 H new ATOM 0 HB2 ARG A 40 5.657 -0.349 -8.961 1.00 25.00 H new ATOM 0 HB3 ARG A 40 6.271 -1.073 -10.434 1.00 25.00 H new ATOM 0 HG2 ARG A 40 6.934 -3.112 -9.227 1.00 25.00 H new ATOM 0 HG3 ARG A 40 6.524 -2.385 -7.686 1.00 25.00 H new ATOM 0 HD2 ARG A 40 4.681 -3.799 -8.230 1.00 25.00 H new ATOM 0 HD3 ARG A 40 4.121 -2.166 -8.531 1.00 25.00 H new ATOM 0 HE ARG A 40 5.180 -3.176 -10.979 1.00 25.00 H new ATOM 0 HH11 ARG A 40 2.416 -3.779 -8.822 1.00 25.00 H new ATOM 0 HH12 ARG A 40 1.417 -4.385 -10.147 1.00 25.00 H new ATOM 0 HH21 ARG A 40 3.863 -3.961 -12.575 1.00 25.00 H new ATOM 0 HH22 ARG A 40 2.216 -4.485 -12.213 1.00 25.00 H new ATOM 626 N GLY A 41 7.590 0.516 -6.837 1.00 25.00 N ATOM 627 CA GLY A 41 7.829 0.465 -5.408 1.00 25.00 C ATOM 628 C GLY A 41 6.924 1.354 -4.592 1.00 25.00 C ATOM 629 O GLY A 41 6.974 2.569 -4.719 1.00 25.00 O ATOM 0 H GLY A 41 6.987 1.274 -7.155 1.00 25.00 H new ATOM 0 HA2 GLY A 41 7.709 -0.564 -5.069 1.00 25.00 H new ATOM 0 HA3 GLY A 41 8.864 0.746 -5.215 1.00 25.00 H new ATOM 633 N ILE A 42 6.140 0.745 -3.714 1.00 25.00 N ATOM 634 CA ILE A 42 5.275 1.488 -2.803 1.00 25.00 C ATOM 635 C ILE A 42 6.154 2.357 -1.890 1.00 25.00 C ATOM 636 O ILE A 42 5.820 3.491 -1.596 1.00 25.00 O ATOM 637 CB ILE A 42 4.360 0.504 -1.989 1.00 25.00 C ATOM 638 CG1 ILE A 42 3.429 1.265 -1.034 1.00 25.00 C ATOM 639 CG2 ILE A 42 5.198 -0.527 -1.191 1.00 25.00 C ATOM 640 CD1 ILE A 42 2.221 1.871 -1.685 1.00 25.00 C ATOM 0 H ILE A 42 6.084 -0.268 -3.612 1.00 25.00 H new ATOM 0 HA ILE A 42 4.607 2.142 -3.363 1.00 25.00 H new ATOM 0 HB ILE A 42 3.752 -0.033 -2.717 1.00 25.00 H new ATOM 0 HG12 ILE A 42 3.099 0.583 -0.250 1.00 25.00 H new ATOM 0 HG13 ILE A 42 3.999 2.057 -0.548 1.00 25.00 H new ATOM 0 HG21 ILE A 42 4.531 -1.190 -0.641 1.00 25.00 H new ATOM 0 HG22 ILE A 42 5.806 -1.114 -1.880 1.00 25.00 H new ATOM 0 HG23 ILE A 42 5.848 -0.003 -0.490 1.00 25.00 H new ATOM 0 HD11 ILE A 42 1.623 2.387 -0.934 1.00 25.00 H new ATOM 0 HD12 ILE A 42 2.537 2.582 -2.449 1.00 25.00 H new ATOM 0 HD13 ILE A 42 1.623 1.085 -2.146 1.00 25.00 H new ATOM 652 N VAL A 43 7.330 1.857 -1.531 1.00 25.00 N ATOM 653 CA VAL A 43 8.291 2.619 -0.731 1.00 25.00 C ATOM 654 C VAL A 43 8.671 3.909 -1.458 1.00 25.00 C ATOM 655 O VAL A 43 8.714 4.980 -0.864 1.00 25.00 O ATOM 656 CB VAL A 43 9.558 1.759 -0.452 1.00 25.00 C ATOM 657 CG1 VAL A 43 10.681 2.597 0.167 1.00 25.00 C ATOM 658 CG2 VAL A 43 9.198 0.605 0.473 1.00 25.00 C ATOM 0 H VAL A 43 7.646 0.920 -1.782 1.00 25.00 H new ATOM 0 HA VAL A 43 7.831 2.878 0.223 1.00 25.00 H new ATOM 0 HB VAL A 43 9.921 1.369 -1.403 1.00 25.00 H new ATOM 0 HG11 VAL A 43 11.550 1.964 0.348 1.00 25.00 H new ATOM 0 HG12 VAL A 43 10.954 3.401 -0.516 1.00 25.00 H new ATOM 0 HG13 VAL A 43 10.339 3.023 1.110 1.00 25.00 H new ATOM 0 HG21 VAL A 43 10.086 0.004 0.667 1.00 25.00 H new ATOM 0 HG22 VAL A 43 8.814 0.999 1.414 1.00 25.00 H new ATOM 0 HG23 VAL A 43 8.436 -0.015 0.001 1.00 25.00 H new ATOM 668 N GLU A 44 8.900 3.837 -2.758 1.00 25.00 N ATOM 669 CA GLU A 44 9.246 5.030 -3.509 1.00 25.00 C ATOM 670 C GLU A 44 8.092 6.015 -3.649 1.00 25.00 C ATOM 671 O GLU A 44 8.317 7.177 -3.946 1.00 25.00 O ATOM 672 CB GLU A 44 9.778 4.673 -4.885 1.00 25.00 C ATOM 673 CG GLU A 44 10.970 5.527 -5.231 1.00 25.00 C ATOM 674 CD GLU A 44 11.492 5.269 -6.615 1.00 25.00 C ATOM 675 OE1 GLU A 44 11.485 6.083 -7.489 1.00 25.00 O ATOM 676 OE2 GLU A 44 11.965 4.075 -6.770 1.00 25.00 O ATOM 0 H GLU A 44 8.854 2.979 -3.308 1.00 25.00 H new ATOM 0 HA GLU A 44 10.024 5.525 -2.929 1.00 25.00 H new ATOM 0 HB2 GLU A 44 10.059 3.620 -4.910 1.00 25.00 H new ATOM 0 HB3 GLU A 44 8.995 4.812 -5.631 1.00 25.00 H new ATOM 0 HG2 GLU A 44 10.696 6.578 -5.142 1.00 25.00 H new ATOM 0 HG3 GLU A 44 11.765 5.343 -4.508 1.00 25.00 H new ATOM 683 N GLU A 45 6.860 5.574 -3.451 1.00 25.00 N ATOM 684 CA GLU A 45 5.725 6.484 -3.549 1.00 25.00 C ATOM 685 C GLU A 45 5.179 6.954 -2.203 1.00 25.00 C ATOM 686 O GLU A 45 4.531 7.988 -2.162 1.00 25.00 O ATOM 687 CB GLU A 45 4.620 5.870 -4.400 1.00 25.00 C ATOM 688 CG GLU A 45 5.049 5.716 -5.860 1.00 25.00 C ATOM 689 CD GLU A 45 3.908 5.886 -6.829 1.00 25.00 C ATOM 690 OE1 GLU A 45 3.554 5.046 -7.597 1.00 25.00 O ATOM 691 OE2 GLU A 45 3.372 7.058 -6.802 1.00 25.00 O ATOM 0 H GLU A 45 6.620 4.609 -3.225 1.00 25.00 H new ATOM 0 HA GLU A 45 6.105 7.382 -4.036 1.00 25.00 H new ATOM 0 HB2 GLU A 45 4.349 4.895 -3.996 1.00 25.00 H new ATOM 0 HB3 GLU A 45 3.729 6.496 -4.347 1.00 25.00 H new ATOM 0 HG2 GLU A 45 5.822 6.450 -6.085 1.00 25.00 H new ATOM 0 HG3 GLU A 45 5.494 4.731 -6.000 1.00 25.00 H new ATOM 698 N CYS A 46 5.456 6.229 -1.124 1.00 25.00 N ATOM 699 CA CYS A 46 4.986 6.611 0.221 1.00 25.00 C ATOM 700 C CYS A 46 6.082 7.073 1.193 1.00 25.00 C ATOM 701 O CYS A 46 5.796 7.850 2.089 1.00 25.00 O ATOM 702 CB CYS A 46 4.244 5.447 0.874 1.00 25.00 C ATOM 703 SG CYS A 46 2.615 5.072 0.150 1.00 25.00 S ATOM 0 H CYS A 46 6.005 5.369 -1.146 1.00 25.00 H new ATOM 0 HA CYS A 46 4.336 7.468 0.044 1.00 25.00 H new ATOM 0 HB2 CYS A 46 4.868 4.556 0.809 1.00 25.00 H new ATOM 0 HB3 CYS A 46 4.112 5.668 1.933 1.00 25.00 H new ATOM 708 N CYS A 47 7.315 6.603 1.030 1.00 25.00 N ATOM 709 CA CYS A 47 8.412 7.023 1.918 1.00 25.00 C ATOM 710 C CYS A 47 9.234 8.141 1.270 1.00 25.00 C ATOM 711 O CYS A 47 9.583 9.114 1.907 1.00 25.00 O ATOM 712 CB CYS A 47 9.369 5.861 2.210 1.00 25.00 C ATOM 713 SG CYS A 47 8.636 4.366 2.943 1.00 25.00 S ATOM 0 H CYS A 47 7.585 5.940 0.304 1.00 25.00 H new ATOM 0 HA CYS A 47 7.952 7.370 2.843 1.00 25.00 H new ATOM 0 HB2 CYS A 47 9.857 5.579 1.277 1.00 25.00 H new ATOM 0 HB3 CYS A 47 10.149 6.222 2.881 1.00 25.00 H new ATOM 718 N PHE A 48 9.572 7.956 0.001 1.00 25.00 N ATOM 719 CA PHE A 48 10.421 8.914 -0.730 1.00 25.00 C ATOM 720 C PHE A 48 9.638 10.191 -1.045 1.00 25.00 C ATOM 721 O PHE A 48 10.206 11.269 -1.187 1.00 25.00 O ATOM 722 CB PHE A 48 10.886 8.290 -2.046 1.00 25.00 C ATOM 723 CG PHE A 48 12.068 7.367 -1.912 1.00 25.00 C ATOM 724 CD1 PHE A 48 13.284 7.696 -2.540 1.00 25.00 C ATOM 725 CD2 PHE A 48 11.979 6.150 -1.198 1.00 25.00 C ATOM 726 CE1 PHE A 48 14.405 6.837 -2.455 1.00 25.00 C ATOM 727 CE2 PHE A 48 13.099 5.288 -1.105 1.00 25.00 C ATOM 728 CZ PHE A 48 14.314 5.633 -1.737 1.00 25.00 C ATOM 0 H PHE A 48 9.275 7.153 -0.553 1.00 25.00 H new ATOM 0 HA PHE A 48 11.279 9.159 -0.105 1.00 25.00 H new ATOM 0 HB2 PHE A 48 10.056 7.737 -2.485 1.00 25.00 H new ATOM 0 HB3 PHE A 48 11.141 9.088 -2.743 1.00 25.00 H new ATOM 0 HD1 PHE A 48 13.363 8.619 -3.096 1.00 25.00 H new ATOM 0 HD2 PHE A 48 11.050 5.876 -0.720 1.00 25.00 H new ATOM 0 HE1 PHE A 48 15.330 7.107 -2.942 1.00 25.00 H new ATOM 0 HE2 PHE A 48 13.024 4.365 -0.550 1.00 25.00 H new ATOM 0 HZ PHE A 48 15.168 4.975 -1.669 1.00 25.00 H new ATOM 738 N ARG A 49 8.330 10.042 -1.162 1.00 25.00 N ATOM 739 CA ARG A 49 7.405 11.156 -1.393 1.00 25.00 C ATOM 740 C ARG A 49 6.118 10.738 -0.716 1.00 25.00 C ATOM 741 O ARG A 49 6.019 9.615 -0.277 1.00 25.00 O ATOM 742 CB ARG A 49 7.180 11.385 -2.895 1.00 25.00 C ATOM 743 CG ARG A 49 6.974 10.105 -3.668 1.00 25.00 C ATOM 744 CD ARG A 49 6.120 10.301 -4.899 1.00 25.00 C ATOM 745 NE ARG A 49 4.684 10.312 -4.560 1.00 25.00 N ATOM 746 CZ ARG A 49 3.692 10.416 -5.436 1.00 25.00 C ATOM 747 NH1 ARG A 49 3.900 10.503 -6.729 1.00 25.00 N ATOM 748 NH2 ARG A 49 2.468 10.433 -4.994 1.00 25.00 N ATOM 0 H ARG A 49 7.867 9.135 -1.100 1.00 25.00 H new ATOM 0 HA ARG A 49 7.793 12.095 -0.998 1.00 25.00 H new ATOM 0 HB2 ARG A 49 6.311 12.028 -3.032 1.00 25.00 H new ATOM 0 HB3 ARG A 49 8.038 11.917 -3.307 1.00 25.00 H new ATOM 0 HG2 ARG A 49 7.943 9.703 -3.963 1.00 25.00 H new ATOM 0 HG3 ARG A 49 6.506 9.365 -3.020 1.00 25.00 H new ATOM 0 HD2 ARG A 49 6.388 11.239 -5.385 1.00 25.00 H new ATOM 0 HD3 ARG A 49 6.321 9.503 -5.614 1.00 25.00 H new ATOM 0 HE ARG A 49 4.434 10.233 -3.574 1.00 25.00 H new ATOM 0 HH11 ARG A 49 4.852 10.492 -7.094 1.00 25.00 H new ATOM 0 HH12 ARG A 49 3.109 10.582 -7.369 1.00 25.00 H new ATOM 0 HH21 ARG A 49 2.286 10.367 -3.992 1.00 25.00 H new ATOM 0 HH22 ARG A 49 1.690 10.512 -5.649 1.00 25.00 H new ATOM 762 N SER A 50 5.146 11.634 -0.632 1.00 25.00 N ATOM 763 CA SER A 50 3.876 11.326 0.033 1.00 25.00 C ATOM 764 C SER A 50 2.949 10.548 -0.906 1.00 25.00 C ATOM 765 O SER A 50 3.068 10.656 -2.134 1.00 25.00 O ATOM 766 CB SER A 50 3.203 12.628 0.480 1.00 25.00 C ATOM 767 OG SER A 50 2.112 12.363 1.340 1.00 25.00 O ATOM 0 H SER A 50 5.206 12.578 -1.013 1.00 25.00 H new ATOM 0 HA SER A 50 4.077 10.704 0.906 1.00 25.00 H new ATOM 0 HB2 SER A 50 3.929 13.260 0.991 1.00 25.00 H new ATOM 0 HB3 SER A 50 2.857 13.181 -0.393 1.00 25.00 H new ATOM 0 HG SER A 50 1.603 13.188 1.486 1.00 25.00 H new ATOM 773 N CYS A 51 2.014 9.795 -0.339 1.00 25.00 N ATOM 774 CA CYS A 51 1.051 9.016 -1.115 1.00 25.00 C ATOM 775 C CYS A 51 -0.343 9.201 -0.527 1.00 25.00 C ATOM 776 O CYS A 51 -0.504 9.882 0.478 1.00 25.00 O ATOM 777 CB CYS A 51 1.431 7.530 -1.120 1.00 25.00 C ATOM 778 SG CYS A 51 1.512 6.742 0.514 1.00 25.00 S ATOM 0 H CYS A 51 1.900 9.706 0.671 1.00 25.00 H new ATOM 0 HA CYS A 51 1.060 9.371 -2.146 1.00 25.00 H new ATOM 0 HB2 CYS A 51 0.707 6.989 -1.730 1.00 25.00 H new ATOM 0 HB3 CYS A 51 2.401 7.422 -1.605 1.00 25.00 H new ATOM 783 N ASP A 52 -1.331 8.604 -1.179 1.00 25.00 N ATOM 784 CA ASP A 52 -2.731 8.716 -0.777 1.00 25.00 C ATOM 785 C ASP A 52 -3.346 7.322 -0.756 1.00 25.00 C ATOM 786 O ASP A 52 -2.797 6.403 -1.363 1.00 25.00 O ATOM 787 CB ASP A 52 -3.487 9.576 -1.792 1.00 25.00 C ATOM 788 CG ASP A 52 -4.962 9.667 -1.482 1.00 25.00 C ATOM 789 OD1 ASP A 52 -5.300 10.089 -0.361 1.00 25.00 O ATOM 790 OD2 ASP A 52 -5.765 9.154 -2.285 1.00 25.00 O ATOM 0 H ASP A 52 -1.186 8.025 -2.006 1.00 25.00 H new ATOM 0 HA ASP A 52 -2.796 9.174 0.210 1.00 25.00 H new ATOM 0 HB2 ASP A 52 -3.059 10.578 -1.806 1.00 25.00 H new ATOM 0 HB3 ASP A 52 -3.353 9.158 -2.790 1.00 25.00 H new ATOM 795 N LEU A 53 -4.495 7.189 -0.111 1.00 25.00 N ATOM 796 CA LEU A 53 -5.233 5.931 -0.038 1.00 25.00 C ATOM 797 C LEU A 53 -5.566 5.368 -1.425 1.00 25.00 C ATOM 798 O LEU A 53 -5.432 4.168 -1.645 1.00 25.00 O ATOM 799 CB LEU A 53 -6.540 6.176 0.735 1.00 25.00 C ATOM 800 CG LEU A 53 -7.504 4.985 0.888 1.00 25.00 C ATOM 801 CD1 LEU A 53 -6.870 3.836 1.650 1.00 25.00 C ATOM 802 CD2 LEU A 53 -8.769 5.447 1.609 1.00 25.00 C ATOM 0 H LEU A 53 -4.949 7.958 0.383 1.00 25.00 H new ATOM 0 HA LEU A 53 -4.604 5.199 0.468 1.00 25.00 H new ATOM 0 HB2 LEU A 53 -6.280 6.530 1.733 1.00 25.00 H new ATOM 0 HB3 LEU A 53 -7.078 6.984 0.240 1.00 25.00 H new ATOM 0 HG LEU A 53 -7.750 4.621 -0.110 1.00 25.00 H new ATOM 0 HD11 LEU A 53 -7.585 3.017 1.735 1.00 25.00 H new ATOM 0 HD12 LEU A 53 -5.984 3.491 1.117 1.00 25.00 H new ATOM 0 HD13 LEU A 53 -6.585 4.174 2.647 1.00 25.00 H new ATOM 0 HD21 LEU A 53 -9.453 4.606 1.719 1.00 25.00 H new ATOM 0 HD22 LEU A 53 -8.506 5.832 2.594 1.00 25.00 H new ATOM 0 HD23 LEU A 53 -9.251 6.234 1.029 1.00 25.00 H new ATOM 814 N ALA A 54 -5.984 6.218 -2.353 1.00 25.00 N ATOM 815 CA ALA A 54 -6.370 5.754 -3.688 1.00 25.00 C ATOM 816 C ALA A 54 -5.171 5.146 -4.414 1.00 25.00 C ATOM 817 O ALA A 54 -5.283 4.122 -5.067 1.00 25.00 O ATOM 818 CB ALA A 54 -6.961 6.924 -4.497 1.00 25.00 C ATOM 0 H ALA A 54 -6.066 7.225 -2.213 1.00 25.00 H new ATOM 0 HA ALA A 54 -7.129 4.979 -3.586 1.00 25.00 H new ATOM 0 HB1 ALA A 54 -7.246 6.573 -5.489 1.00 25.00 H new ATOM 0 HB2 ALA A 54 -7.840 7.314 -3.984 1.00 25.00 H new ATOM 0 HB3 ALA A 54 -6.216 7.714 -4.592 1.00 25.00 H new ATOM 824 N LEU A 55 -4.020 5.774 -4.267 1.00 25.00 N ATOM 825 CA LEU A 55 -2.799 5.273 -4.876 1.00 25.00 C ATOM 826 C LEU A 55 -2.378 3.983 -4.183 1.00 25.00 C ATOM 827 O LEU A 55 -2.007 3.019 -4.831 1.00 25.00 O ATOM 828 CB LEU A 55 -1.707 6.338 -4.740 1.00 25.00 C ATOM 829 CG LEU A 55 -0.251 5.872 -4.870 1.00 25.00 C ATOM 830 CD1 LEU A 55 0.052 5.182 -6.198 1.00 25.00 C ATOM 831 CD2 LEU A 55 0.648 7.074 -4.702 1.00 25.00 C ATOM 0 H LEU A 55 -3.903 6.634 -3.731 1.00 25.00 H new ATOM 0 HA LEU A 55 -2.963 5.061 -5.932 1.00 25.00 H new ATOM 0 HB2 LEU A 55 -1.885 7.103 -5.496 1.00 25.00 H new ATOM 0 HB3 LEU A 55 -1.822 6.818 -3.768 1.00 25.00 H new ATOM 0 HG LEU A 55 -0.072 5.127 -4.095 1.00 25.00 H new ATOM 0 HD11 LEU A 55 1.099 4.879 -6.220 1.00 25.00 H new ATOM 0 HD12 LEU A 55 -0.582 4.302 -6.304 1.00 25.00 H new ATOM 0 HD13 LEU A 55 -0.144 5.871 -7.019 1.00 25.00 H new ATOM 0 HD21 LEU A 55 1.689 6.765 -4.791 1.00 25.00 H new ATOM 0 HD22 LEU A 55 0.421 7.809 -5.474 1.00 25.00 H new ATOM 0 HD23 LEU A 55 0.484 7.517 -3.720 1.00 25.00 H new ATOM 843 N LEU A 56 -2.439 3.968 -2.862 1.00 25.00 N ATOM 844 CA LEU A 56 -1.996 2.810 -2.097 1.00 25.00 C ATOM 845 C LEU A 56 -2.810 1.562 -2.468 1.00 25.00 C ATOM 846 O LEU A 56 -2.272 0.461 -2.561 1.00 25.00 O ATOM 847 CB LEU A 56 -2.087 3.130 -0.604 1.00 25.00 C ATOM 848 CG LEU A 56 -1.206 2.243 0.280 1.00 25.00 C ATOM 849 CD1 LEU A 56 -0.632 3.061 1.433 1.00 25.00 C ATOM 850 CD2 LEU A 56 -1.981 1.069 0.831 1.00 25.00 C ATOM 0 H LEU A 56 -2.790 4.741 -2.297 1.00 25.00 H new ATOM 0 HA LEU A 56 -0.957 2.588 -2.340 1.00 25.00 H new ATOM 0 HB2 LEU A 56 -1.807 4.172 -0.449 1.00 25.00 H new ATOM 0 HB3 LEU A 56 -3.124 3.028 -0.284 1.00 25.00 H new ATOM 0 HG LEU A 56 -0.395 1.858 -0.338 1.00 25.00 H new ATOM 0 HD11 LEU A 56 -0.007 2.422 2.057 1.00 25.00 H new ATOM 0 HD12 LEU A 56 -0.032 3.879 1.035 1.00 25.00 H new ATOM 0 HD13 LEU A 56 -1.447 3.467 2.032 1.00 25.00 H new ATOM 0 HD21 LEU A 56 -1.325 0.460 1.454 1.00 25.00 H new ATOM 0 HD22 LEU A 56 -2.816 1.433 1.430 1.00 25.00 H new ATOM 0 HD23 LEU A 56 -2.362 0.465 0.007 1.00 25.00 H new ATOM 862 N GLU A 57 -4.085 1.769 -2.767 1.00 25.00 N ATOM 863 CA GLU A 57 -4.980 0.696 -3.192 1.00 25.00 C ATOM 864 C GLU A 57 -4.517 -0.006 -4.479 1.00 25.00 C ATOM 865 O GLU A 57 -4.748 -1.199 -4.658 1.00 25.00 O ATOM 866 CB GLU A 57 -6.383 1.291 -3.387 1.00 25.00 C ATOM 867 CG GLU A 57 -7.506 0.264 -3.560 1.00 25.00 C ATOM 868 CD GLU A 57 -7.812 -0.031 -5.012 1.00 25.00 C ATOM 869 OE1 GLU A 57 -7.155 0.350 -5.935 1.00 25.00 O ATOM 870 OE2 GLU A 57 -8.893 -0.734 -5.165 1.00 25.00 O ATOM 0 H GLU A 57 -4.531 2.685 -2.722 1.00 25.00 H new ATOM 0 HA GLU A 57 -4.981 -0.070 -2.417 1.00 25.00 H new ATOM 0 HB2 GLU A 57 -6.616 1.920 -2.528 1.00 25.00 H new ATOM 0 HB3 GLU A 57 -6.367 1.940 -4.263 1.00 25.00 H new ATOM 0 HG2 GLU A 57 -7.226 -0.662 -3.057 1.00 25.00 H new ATOM 0 HG3 GLU A 57 -8.408 0.633 -3.071 1.00 25.00 H new ATOM 878 N THR A 58 -3.832 0.714 -5.356 1.00 25.00 N ATOM 879 CA THR A 58 -3.388 0.141 -6.634 1.00 25.00 C ATOM 880 C THR A 58 -2.255 -0.871 -6.470 1.00 25.00 C ATOM 881 O THR A 58 -1.947 -1.615 -7.396 1.00 25.00 O ATOM 882 CB THR A 58 -2.939 1.237 -7.627 1.00 25.00 C ATOM 883 OG1 THR A 58 -1.721 1.837 -7.178 1.00 25.00 O ATOM 884 CG2 THR A 58 -4.001 2.331 -7.754 1.00 25.00 C ATOM 0 H THR A 58 -3.569 1.689 -5.215 1.00 25.00 H new ATOM 0 HA THR A 58 -4.258 -0.380 -7.033 1.00 25.00 H new ATOM 0 HB THR A 58 -2.791 0.764 -8.598 1.00 25.00 H new ATOM 0 HG1 THR A 58 -1.923 2.538 -6.524 1.00 25.00 H new ATOM 0 HG21 THR A 58 -3.660 3.089 -8.459 1.00 25.00 H new ATOM 0 HG22 THR A 58 -4.932 1.894 -8.114 1.00 25.00 H new ATOM 0 HG23 THR A 58 -4.169 2.790 -6.780 1.00 25.00 H new ATOM 892 N TYR A 59 -1.626 -0.902 -5.299 1.00 25.00 N ATOM 893 CA TYR A 59 -0.546 -1.857 -5.034 1.00 25.00 C ATOM 894 C TYR A 59 -1.071 -3.191 -4.522 1.00 25.00 C ATOM 895 O TYR A 59 -0.289 -4.132 -4.318 1.00 25.00 O ATOM 896 CB TYR A 59 0.443 -1.281 -4.027 1.00 25.00 C ATOM 897 CG TYR A 59 1.388 -0.286 -4.649 1.00 25.00 C ATOM 898 CD1 TYR A 59 1.048 1.081 -4.747 1.00 25.00 C ATOM 899 CD2 TYR A 59 2.631 -0.708 -5.167 1.00 25.00 C ATOM 900 CE1 TYR A 59 1.948 2.010 -5.332 1.00 25.00 C ATOM 901 CE2 TYR A 59 3.522 0.220 -5.763 1.00 25.00 C ATOM 902 CZ TYR A 59 3.173 1.569 -5.828 1.00 25.00 C ATOM 903 OH TYR A 59 4.051 2.456 -6.380 1.00 25.00 O ATOM 0 H TYR A 59 -1.842 -0.281 -4.519 1.00 25.00 H new ATOM 0 HA TYR A 59 -0.042 -2.035 -5.984 1.00 25.00 H new ATOM 0 HB2 TYR A 59 -0.106 -0.799 -3.219 1.00 25.00 H new ATOM 0 HB3 TYR A 59 1.018 -2.093 -3.582 1.00 25.00 H new ATOM 0 HD1 TYR A 59 0.094 1.423 -4.373 1.00 25.00 H new ATOM 0 HD2 TYR A 59 2.907 -1.751 -5.109 1.00 25.00 H new ATOM 0 HE1 TYR A 59 1.684 3.055 -5.392 1.00 25.00 H new ATOM 0 HE2 TYR A 59 4.466 -0.116 -6.165 1.00 25.00 H new ATOM 0 HH TYR A 59 3.562 3.240 -6.706 1.00 25.00 H new ATOM 913 N CYS A 60 -2.378 -3.293 -4.330 1.00 25.00 N ATOM 914 CA CYS A 60 -2.987 -4.551 -3.924 1.00 25.00 C ATOM 915 C CYS A 60 -2.905 -5.522 -5.094 1.00 25.00 C ATOM 916 O CYS A 60 -2.832 -5.115 -6.254 1.00 25.00 O ATOM 917 CB CYS A 60 -4.450 -4.342 -3.534 1.00 25.00 C ATOM 918 SG CYS A 60 -4.680 -3.157 -2.164 1.00 25.00 S ATOM 0 H CYS A 60 -3.036 -2.522 -4.448 1.00 25.00 H new ATOM 0 HA CYS A 60 -2.457 -4.948 -3.058 1.00 25.00 H new ATOM 0 HB2 CYS A 60 -5.002 -3.989 -4.405 1.00 25.00 H new ATOM 0 HB3 CYS A 60 -4.882 -5.301 -3.250 1.00 25.00 H new ATOM 923 N ALA A 61 -2.901 -6.806 -4.791 1.00 25.00 N ATOM 924 CA ALA A 61 -2.858 -7.825 -5.825 1.00 25.00 C ATOM 925 C ALA A 61 -4.293 -8.182 -6.204 1.00 25.00 C ATOM 926 O ALA A 61 -5.215 -7.862 -5.465 1.00 25.00 O ATOM 927 CB ALA A 61 -2.106 -9.062 -5.310 1.00 25.00 C ATOM 0 H ALA A 61 -2.927 -7.169 -3.838 1.00 25.00 H new ATOM 0 HA ALA A 61 -2.330 -7.454 -6.703 1.00 25.00 H new ATOM 0 HB1 ALA A 61 -2.078 -9.822 -6.091 1.00 25.00 H new ATOM 0 HB2 ALA A 61 -1.088 -8.782 -5.039 1.00 25.00 H new ATOM 0 HB3 ALA A 61 -2.618 -9.461 -4.434 1.00 25.00 H new ATOM 933 N THR A 62 -4.437 -8.887 -7.325 1.00 25.00 N ATOM 934 CA THR A 62 -5.716 -9.439 -7.833 1.00 25.00 C ATOM 935 C THR A 62 -6.824 -8.413 -8.182 1.00 25.00 C ATOM 936 O THR A 62 -6.828 -7.279 -7.702 1.00 25.00 O ATOM 937 CB THR A 62 -6.296 -10.519 -6.861 1.00 25.00 C ATOM 938 OG1 THR A 62 -6.828 -9.894 -5.693 1.00 25.00 O ATOM 939 CG2 THR A 62 -5.215 -11.504 -6.424 1.00 25.00 C ATOM 0 H THR A 62 -3.647 -9.103 -7.933 1.00 25.00 H new ATOM 0 HA THR A 62 -5.428 -9.883 -8.786 1.00 25.00 H new ATOM 0 HB THR A 62 -7.080 -11.055 -7.397 1.00 25.00 H new ATOM 0 HG1 THR A 62 -6.836 -10.536 -4.953 1.00 25.00 H new ATOM 0 HG21 THR A 62 -5.647 -12.243 -5.749 1.00 25.00 H new ATOM 0 HG22 THR A 62 -4.806 -12.008 -7.300 1.00 25.00 H new ATOM 0 HG23 THR A 62 -4.418 -10.966 -5.910 1.00 25.00 H new ATOM 947 N PRO A 63 -7.746 -8.782 -9.097 1.00 25.00 N ATOM 948 CA PRO A 63 -8.768 -7.788 -9.438 1.00 25.00 C ATOM 949 C PRO A 63 -9.844 -7.643 -8.360 1.00 25.00 C ATOM 950 O PRO A 63 -9.998 -8.495 -7.488 1.00 25.00 O ATOM 951 CB PRO A 63 -9.358 -8.335 -10.739 1.00 25.00 C ATOM 952 CG PRO A 63 -9.236 -9.799 -10.599 1.00 25.00 C ATOM 953 CD PRO A 63 -7.931 -10.031 -9.866 1.00 25.00 C ATOM 0 HA PRO A 63 -8.351 -6.785 -9.530 1.00 25.00 H new ATOM 0 HB2 PRO A 63 -10.397 -8.031 -10.865 1.00 25.00 H new ATOM 0 HB3 PRO A 63 -8.812 -7.970 -11.609 1.00 25.00 H new ATOM 0 HG2 PRO A 63 -10.077 -10.211 -10.041 1.00 25.00 H new ATOM 0 HG3 PRO A 63 -9.230 -10.287 -11.574 1.00 25.00 H new ATOM 0 HD2 PRO A 63 -7.986 -10.901 -9.212 1.00 25.00 H new ATOM 0 HD3 PRO A 63 -7.106 -10.203 -10.558 1.00 25.00 H new ATOM 961 N ALA A 64 -10.597 -6.555 -8.429 1.00 25.00 N ATOM 962 CA ALA A 64 -11.658 -6.313 -7.465 1.00 25.00 C ATOM 963 C ALA A 64 -12.757 -7.383 -7.598 1.00 25.00 C ATOM 964 O ALA A 64 -12.894 -8.009 -8.643 1.00 25.00 O ATOM 965 CB ALA A 64 -12.242 -4.909 -7.679 1.00 25.00 C ATOM 0 H ALA A 64 -10.493 -5.830 -9.139 1.00 25.00 H new ATOM 0 HA ALA A 64 -11.245 -6.373 -6.458 1.00 25.00 H new ATOM 0 HB1 ALA A 64 -13.037 -4.731 -6.955 1.00 25.00 H new ATOM 0 HB2 ALA A 64 -11.457 -4.164 -7.546 1.00 25.00 H new ATOM 0 HB3 ALA A 64 -12.647 -4.833 -8.688 1.00 25.00 H new ATOM 971 N LYS A 65 -13.538 -7.530 -6.528 1.00 25.00 N ATOM 972 CA LYS A 65 -14.672 -8.477 -6.450 1.00 25.00 C ATOM 973 C LYS A 65 -14.213 -9.942 -6.528 1.00 25.00 C ATOM 974 O LYS A 65 -15.000 -10.836 -6.809 1.00 25.00 O ATOM 975 CB LYS A 65 -15.725 -8.146 -7.536 1.00 25.00 C ATOM 976 CG LYS A 65 -17.161 -8.632 -7.262 1.00 25.00 C ATOM 977 CD LYS A 65 -17.813 -7.881 -6.109 1.00 25.00 C ATOM 978 CE LYS A 65 -19.225 -8.402 -5.869 1.00 25.00 C ATOM 979 NZ LYS A 65 -19.879 -7.699 -4.712 1.00 25.00 N ATOM 0 H LYS A 65 -13.406 -6.990 -5.673 1.00 25.00 H new ATOM 0 HA LYS A 65 -15.140 -8.357 -5.473 1.00 25.00 H new ATOM 0 HB2 LYS A 65 -15.749 -7.065 -7.671 1.00 25.00 H new ATOM 0 HB3 LYS A 65 -15.391 -8.578 -8.480 1.00 25.00 H new ATOM 0 HG2 LYS A 65 -17.763 -8.506 -8.162 1.00 25.00 H new ATOM 0 HG3 LYS A 65 -17.145 -9.698 -7.036 1.00 25.00 H new ATOM 0 HD2 LYS A 65 -17.216 -8.000 -5.205 1.00 25.00 H new ATOM 0 HD3 LYS A 65 -17.845 -6.815 -6.332 1.00 25.00 H new ATOM 0 HE2 LYS A 65 -19.824 -8.261 -6.768 1.00 25.00 H new ATOM 0 HE3 LYS A 65 -19.191 -9.474 -5.673 1.00 25.00 H new ATOM 0 HZ1 LYS A 65 -20.838 -8.076 -4.574 1.00 25.00 H new ATOM 0 HZ2 LYS A 65 -19.319 -7.855 -3.850 1.00 25.00 H new ATOM 0 HZ3 LYS A 65 -19.933 -6.680 -4.911 1.00 25.00 H new ATOM 993 N SER A 66 -12.953 -10.180 -6.196 1.00 25.00 N ATOM 994 CA SER A 66 -12.413 -11.528 -6.110 1.00 25.00 C ATOM 995 C SER A 66 -11.278 -11.452 -5.110 1.00 25.00 C ATOM 996 O SER A 66 -10.781 -10.367 -4.814 1.00 25.00 O ATOM 997 CB SER A 66 -11.895 -12.002 -7.470 1.00 25.00 C ATOM 998 OG SER A 66 -10.769 -11.246 -7.888 1.00 25.00 O ATOM 0 H SER A 66 -12.278 -9.447 -5.979 1.00 25.00 H new ATOM 0 HA SER A 66 -13.178 -12.241 -5.803 1.00 25.00 H new ATOM 0 HB2 SER A 66 -11.625 -13.056 -7.411 1.00 25.00 H new ATOM 0 HB3 SER A 66 -12.688 -11.917 -8.213 1.00 25.00 H new ATOM 0 HG SER A 66 -10.852 -10.327 -7.559 1.00 25.00 H new ATOM 1004 N GLU A 67 -10.873 -12.603 -4.582 1.00 25.00 N ATOM 1005 CA GLU A 67 -9.707 -12.677 -3.705 1.00 25.00 C ATOM 1006 C GLU A 67 -8.452 -12.482 -4.541 1.00 25.00 C ATOM 1007 O GLU A 67 -7.571 -11.751 -3.958 1.00 25.00 O ATOM 1008 CB GLU A 67 -9.674 -14.000 -2.906 1.00 25.00 C ATOM 1009 CG GLU A 67 -8.530 -14.008 -1.847 1.00 25.00 C ATOM 1010 CD GLU A 67 -7.198 -14.396 -2.446 1.00 25.00 C ATOM 1011 OE1 GLU A 67 -7.074 -15.251 -3.297 1.00 25.00 O ATOM 1012 OE2 GLU A 67 -6.176 -13.748 -1.966 1.00 25.00 O ATOM 0 H GLU A 67 -11.334 -13.498 -4.746 1.00 25.00 H new ATOM 0 HA GLU A 67 -9.764 -11.882 -2.961 1.00 25.00 H new ATOM 0 HB2 GLU A 67 -10.632 -14.148 -2.407 1.00 25.00 H new ATOM 0 HB3 GLU A 67 -9.540 -14.836 -3.592 1.00 25.00 H new ATOM 0 HG2 GLU A 67 -8.449 -13.019 -1.395 1.00 25.00 H new ATOM 0 HG3 GLU A 67 -8.783 -14.704 -1.047 1.00 25.00 H new TER 1019 GLU A 67