USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 488 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 46 THR OG1 : rot -83:sc= 0.942 USER MOD Set 1.2: A 51 THR OG1 : rot -94:sc= 1.18 USER MOD Single : A 1 GLY N :NH3+ -142:sc= 0.00612 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 32:sc= 0.652 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 141:sc= -0.146 (180deg=-2.33!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.115 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 73:sc= 1.13 USER MOD Single : A 37 MET CE :methyl -175:sc= -1.19 (180deg=-1.39) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 64:sc= 0.83 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot -50:sc= 1.13 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=-0.00042) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 GLN : amide:sc= -0.44 X(o=-0.44,f=-0.44) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -19.423 -15.421 -13.432 1.00 0.00 N ATOM 2 CA GLY A 1 -19.530 -15.778 -12.029 1.00 0.00 C ATOM 3 C GLY A 1 -19.568 -14.564 -11.123 1.00 0.00 C ATOM 4 O GLY A 1 -20.209 -13.563 -11.442 1.00 0.00 O ATOM 0 H1 GLY A 1 -20.002 -16.071 -14.001 1.00 0.00 H new ATOM 0 H2 GLY A 1 -19.760 -14.447 -13.569 1.00 0.00 H new ATOM 0 H3 GLY A 1 -18.430 -15.489 -13.733 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -20.432 -16.370 -11.876 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -18.685 -16.408 -11.752 1.00 0.00 H new ATOM 8 N SER A 2 -18.880 -14.652 -9.989 1.00 0.00 N ATOM 9 CA SER A 2 -18.842 -13.554 -9.030 1.00 0.00 C ATOM 10 C SER A 2 -17.432 -12.984 -8.912 1.00 0.00 C ATOM 11 O SER A 2 -16.445 -13.708 -9.043 1.00 0.00 O ATOM 12 CB SER A 2 -19.330 -14.028 -7.660 1.00 0.00 C ATOM 13 OG SER A 2 -20.661 -14.507 -7.730 1.00 0.00 O ATOM 0 H SER A 2 -18.341 -15.473 -9.712 1.00 0.00 H new ATOM 0 HA SER A 2 -19.504 -12.767 -9.390 1.00 0.00 H new ATOM 0 HB2 SER A 2 -18.675 -14.817 -7.291 1.00 0.00 H new ATOM 0 HB3 SER A 2 -19.273 -13.206 -6.946 1.00 0.00 H new ATOM 0 HG SER A 2 -20.948 -14.805 -6.842 1.00 0.00 H new ATOM 19 N SER A 3 -17.345 -11.681 -8.665 1.00 0.00 N ATOM 20 CA SER A 3 -16.057 -11.012 -8.533 1.00 0.00 C ATOM 21 C SER A 3 -16.196 -9.715 -7.741 1.00 0.00 C ATOM 22 O SER A 3 -17.152 -8.962 -7.924 1.00 0.00 O ATOM 23 CB SER A 3 -15.467 -10.718 -9.914 1.00 0.00 C ATOM 24 OG SER A 3 -16.338 -9.903 -10.678 1.00 0.00 O ATOM 0 H SER A 3 -18.152 -11.068 -8.552 1.00 0.00 H new ATOM 0 HA SER A 3 -15.384 -11.677 -7.992 1.00 0.00 H new ATOM 0 HB2 SER A 3 -14.503 -10.221 -9.803 1.00 0.00 H new ATOM 0 HB3 SER A 3 -15.284 -11.654 -10.441 1.00 0.00 H new ATOM 0 HG SER A 3 -15.937 -9.728 -11.555 1.00 0.00 H new ATOM 30 N GLY A 4 -15.235 -9.462 -6.858 1.00 0.00 N ATOM 31 CA GLY A 4 -15.268 -8.257 -6.051 1.00 0.00 C ATOM 32 C GLY A 4 -14.247 -8.281 -4.930 1.00 0.00 C ATOM 33 O GLY A 4 -14.557 -8.678 -3.807 1.00 0.00 O ATOM 0 H GLY A 4 -14.434 -10.070 -6.687 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -15.083 -7.392 -6.688 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -16.265 -8.134 -5.628 1.00 0.00 H new ATOM 37 N SER A 5 -13.025 -7.857 -5.236 1.00 0.00 N ATOM 38 CA SER A 5 -11.953 -7.836 -4.247 1.00 0.00 C ATOM 39 C SER A 5 -12.030 -6.578 -3.389 1.00 0.00 C ATOM 40 O SER A 5 -11.845 -5.465 -3.882 1.00 0.00 O ATOM 41 CB SER A 5 -10.591 -7.914 -4.939 1.00 0.00 C ATOM 42 OG SER A 5 -10.393 -6.806 -5.801 1.00 0.00 O ATOM 0 H SER A 5 -12.752 -7.523 -6.161 1.00 0.00 H new ATOM 0 HA SER A 5 -12.073 -8.704 -3.599 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.800 -7.942 -4.190 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.522 -8.840 -5.510 1.00 0.00 H new ATOM 0 HG SER A 5 -10.851 -6.021 -5.435 1.00 0.00 H new ATOM 48 N SER A 6 -12.303 -6.763 -2.102 1.00 0.00 N ATOM 49 CA SER A 6 -12.408 -5.642 -1.174 1.00 0.00 C ATOM 50 C SER A 6 -11.041 -5.010 -0.929 1.00 0.00 C ATOM 51 O SER A 6 -10.061 -5.706 -0.667 1.00 0.00 O ATOM 52 CB SER A 6 -13.013 -6.106 0.153 1.00 0.00 C ATOM 53 OG SER A 6 -12.072 -6.846 0.911 1.00 0.00 O ATOM 0 H SER A 6 -12.456 -7.678 -1.677 1.00 0.00 H new ATOM 0 HA SER A 6 -13.061 -4.892 -1.621 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.347 -5.241 0.726 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.893 -6.720 -0.040 1.00 0.00 H new ATOM 0 HG SER A 6 -12.482 -7.130 1.755 1.00 0.00 H new ATOM 59 N GLY A 7 -10.985 -3.684 -1.016 1.00 0.00 N ATOM 60 CA GLY A 7 -9.735 -2.979 -0.801 1.00 0.00 C ATOM 61 C GLY A 7 -9.771 -2.097 0.431 1.00 0.00 C ATOM 62 O GLY A 7 -10.631 -1.225 0.555 1.00 0.00 O ATOM 0 H GLY A 7 -11.783 -3.086 -1.231 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.926 -3.703 -0.702 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.511 -2.368 -1.675 1.00 0.00 H new ATOM 66 N LYS A 8 -8.835 -2.324 1.346 1.00 0.00 N ATOM 67 CA LYS A 8 -8.762 -1.544 2.576 1.00 0.00 C ATOM 68 C LYS A 8 -7.955 -0.267 2.363 1.00 0.00 C ATOM 69 O LYS A 8 -7.149 -0.178 1.438 1.00 0.00 O ATOM 70 CB LYS A 8 -8.134 -2.377 3.696 1.00 0.00 C ATOM 71 CG LYS A 8 -9.093 -3.374 4.323 1.00 0.00 C ATOM 72 CD LYS A 8 -10.085 -2.688 5.247 1.00 0.00 C ATOM 73 CE LYS A 8 -9.513 -2.510 6.645 1.00 0.00 C ATOM 74 NZ LYS A 8 -10.162 -1.382 7.370 1.00 0.00 N ATOM 0 H LYS A 8 -8.116 -3.042 1.259 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.777 -1.268 2.863 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.273 -2.914 3.299 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.762 -1.707 4.471 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -9.632 -3.905 3.538 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.529 -4.120 4.883 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -10.354 -1.715 4.836 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -11.001 -3.276 5.300 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.647 -3.431 7.212 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.440 -2.330 6.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -10.296 -1.642 8.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -9.558 -0.538 7.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -11.086 -1.178 6.938 1.00 0.00 H new ATOM 88 N VAL A 9 -8.176 0.718 3.228 1.00 0.00 N ATOM 89 CA VAL A 9 -7.467 1.989 3.136 1.00 0.00 C ATOM 90 C VAL A 9 -6.591 2.219 4.362 1.00 0.00 C ATOM 91 O VAL A 9 -7.088 2.316 5.484 1.00 0.00 O ATOM 92 CB VAL A 9 -8.447 3.169 2.989 1.00 0.00 C ATOM 93 CG1 VAL A 9 -7.690 4.487 2.925 1.00 0.00 C ATOM 94 CG2 VAL A 9 -9.321 2.985 1.758 1.00 0.00 C ATOM 0 H VAL A 9 -8.840 0.660 4.000 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.837 1.937 2.248 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.095 3.193 3.865 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.398 5.309 2.821 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -7.112 4.619 3.840 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -7.016 4.478 2.068 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.007 3.827 1.670 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.692 2.935 0.869 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.891 2.061 1.852 1.00 0.00 H new ATOM 104 N PHE A 10 -5.284 2.308 4.140 1.00 0.00 N ATOM 105 CA PHE A 10 -4.337 2.526 5.227 1.00 0.00 C ATOM 106 C PHE A 10 -3.586 3.841 5.038 1.00 0.00 C ATOM 107 O PHE A 10 -3.200 4.193 3.923 1.00 0.00 O ATOM 108 CB PHE A 10 -3.344 1.365 5.308 1.00 0.00 C ATOM 109 CG PHE A 10 -3.954 0.088 5.808 1.00 0.00 C ATOM 110 CD1 PHE A 10 -4.762 -0.679 4.983 1.00 0.00 C ATOM 111 CD2 PHE A 10 -3.721 -0.347 7.103 1.00 0.00 C ATOM 112 CE1 PHE A 10 -5.325 -1.855 5.442 1.00 0.00 C ATOM 113 CE2 PHE A 10 -4.282 -1.522 7.566 1.00 0.00 C ATOM 114 CZ PHE A 10 -5.084 -2.278 6.734 1.00 0.00 C ATOM 0 H PHE A 10 -4.856 2.233 3.217 1.00 0.00 H new ATOM 0 HA PHE A 10 -4.899 2.579 6.160 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -2.918 1.192 4.320 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.521 1.647 5.965 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.954 -0.354 3.971 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.094 0.239 7.758 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.954 -2.443 4.790 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -4.093 -1.849 8.578 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.522 -3.198 7.093 1.00 0.00 H new ATOM 124 N ARG A 11 -3.383 4.563 6.135 1.00 0.00 N ATOM 125 CA ARG A 11 -2.680 5.839 6.090 1.00 0.00 C ATOM 126 C ARG A 11 -1.238 5.683 6.566 1.00 0.00 C ATOM 127 O ARG A 11 -0.973 5.017 7.566 1.00 0.00 O ATOM 128 CB ARG A 11 -3.404 6.875 6.953 1.00 0.00 C ATOM 129 CG ARG A 11 -2.684 8.211 7.033 1.00 0.00 C ATOM 130 CD ARG A 11 -3.617 9.320 7.495 1.00 0.00 C ATOM 131 NE ARG A 11 -3.681 9.410 8.951 1.00 0.00 N ATOM 132 CZ ARG A 11 -2.668 9.822 9.706 1.00 0.00 C ATOM 133 NH1 ARG A 11 -1.521 10.180 9.146 1.00 0.00 N ATOM 134 NH2 ARG A 11 -2.803 9.878 11.025 1.00 0.00 N ATOM 0 H ARG A 11 -3.695 4.286 7.066 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.668 6.182 5.055 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.405 7.035 6.551 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.525 6.476 7.960 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.843 8.131 7.721 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.273 8.463 6.055 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.278 10.272 7.087 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.617 9.142 7.099 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.550 9.142 9.413 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.414 10.140 8.132 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.746 10.496 9.729 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.684 9.605 11.459 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.025 10.194 11.604 1.00 0.00 H new ATOM 148 N ALA A 12 -0.312 6.302 5.842 1.00 0.00 N ATOM 149 CA ALA A 12 1.102 6.233 6.191 1.00 0.00 C ATOM 150 C ALA A 12 1.416 7.124 7.388 1.00 0.00 C ATOM 151 O ALA A 12 1.411 8.351 7.280 1.00 0.00 O ATOM 152 CB ALA A 12 1.960 6.627 4.998 1.00 0.00 C ATOM 0 H ALA A 12 -0.515 6.857 5.010 1.00 0.00 H new ATOM 0 HA ALA A 12 1.333 5.204 6.467 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.013 6.571 5.273 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.765 5.947 4.169 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.718 7.646 4.696 1.00 0.00 H new ATOM 158 N LEU A 13 1.689 6.501 8.529 1.00 0.00 N ATOM 159 CA LEU A 13 2.005 7.238 9.747 1.00 0.00 C ATOM 160 C LEU A 13 3.215 8.142 9.538 1.00 0.00 C ATOM 161 O LEU A 13 3.324 9.203 10.155 1.00 0.00 O ATOM 162 CB LEU A 13 2.273 6.267 10.899 1.00 0.00 C ATOM 163 CG LEU A 13 1.133 5.310 11.249 1.00 0.00 C ATOM 164 CD1 LEU A 13 1.662 4.105 12.012 1.00 0.00 C ATOM 165 CD2 LEU A 13 0.063 6.029 12.060 1.00 0.00 C ATOM 0 H LEU A 13 1.698 5.487 8.636 1.00 0.00 H new ATOM 0 HA LEU A 13 1.147 7.862 9.997 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.154 5.675 10.651 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.519 6.848 11.788 1.00 0.00 H new ATOM 0 HG LEU A 13 0.683 4.958 10.321 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.836 3.435 12.252 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.391 3.576 11.397 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.139 4.439 12.934 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.741 5.333 12.300 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.501 6.410 12.983 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.338 6.859 11.478 1.00 0.00 H new ATOM 177 N TYR A 14 4.120 7.718 8.663 1.00 0.00 N ATOM 178 CA TYR A 14 5.322 8.490 8.372 1.00 0.00 C ATOM 179 C TYR A 14 5.872 8.142 6.992 1.00 0.00 C ATOM 180 O TYR A 14 5.398 7.214 6.337 1.00 0.00 O ATOM 181 CB TYR A 14 6.389 8.233 9.438 1.00 0.00 C ATOM 182 CG TYR A 14 5.818 7.908 10.800 1.00 0.00 C ATOM 183 CD1 TYR A 14 5.390 8.917 11.655 1.00 0.00 C ATOM 184 CD2 TYR A 14 5.705 6.592 11.232 1.00 0.00 C ATOM 185 CE1 TYR A 14 4.869 8.624 12.900 1.00 0.00 C ATOM 186 CE2 TYR A 14 5.184 6.291 12.475 1.00 0.00 C ATOM 187 CZ TYR A 14 4.767 7.310 13.306 1.00 0.00 C ATOM 188 OH TYR A 14 4.247 7.015 14.545 1.00 0.00 O ATOM 0 H TYR A 14 4.044 6.844 8.143 1.00 0.00 H new ATOM 0 HA TYR A 14 5.056 9.547 8.381 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.024 7.409 9.113 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.027 9.113 9.521 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.466 9.947 11.340 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.030 5.791 10.585 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.543 9.420 13.553 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.103 5.263 12.795 1.00 0.00 H new ATOM 0 HH TYR A 14 4.244 6.044 14.676 1.00 0.00 H new ATOM 198 N THR A 15 6.877 8.895 6.556 1.00 0.00 N ATOM 199 CA THR A 15 7.493 8.669 5.255 1.00 0.00 C ATOM 200 C THR A 15 8.396 7.440 5.280 1.00 0.00 C ATOM 201 O THR A 15 9.269 7.316 6.139 1.00 0.00 O ATOM 202 CB THR A 15 8.318 9.889 4.804 1.00 0.00 C ATOM 203 OG1 THR A 15 7.493 11.059 4.785 1.00 0.00 O ATOM 204 CG2 THR A 15 8.913 9.659 3.423 1.00 0.00 C ATOM 0 H THR A 15 7.282 9.667 7.086 1.00 0.00 H new ATOM 0 HA THR A 15 6.682 8.506 4.545 1.00 0.00 H new ATOM 0 HB THR A 15 9.133 10.031 5.514 1.00 0.00 H new ATOM 0 HG1 THR A 15 8.026 11.830 4.499 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.491 10.534 3.126 1.00 0.00 H new ATOM 0 HG22 THR A 15 9.564 8.785 3.448 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.111 9.493 2.704 1.00 0.00 H new ATOM 212 N PHE A 16 8.180 6.534 4.332 1.00 0.00 N ATOM 213 CA PHE A 16 8.974 5.314 4.245 1.00 0.00 C ATOM 214 C PHE A 16 9.927 5.369 3.055 1.00 0.00 C ATOM 215 O PHE A 16 9.586 5.898 1.998 1.00 0.00 O ATOM 216 CB PHE A 16 8.061 4.093 4.126 1.00 0.00 C ATOM 217 CG PHE A 16 8.799 2.818 3.834 1.00 0.00 C ATOM 218 CD1 PHE A 16 9.756 2.340 4.715 1.00 0.00 C ATOM 219 CD2 PHE A 16 8.537 2.098 2.680 1.00 0.00 C ATOM 220 CE1 PHE A 16 10.438 1.167 4.450 1.00 0.00 C ATOM 221 CE2 PHE A 16 9.215 0.924 2.410 1.00 0.00 C ATOM 222 CZ PHE A 16 10.167 0.459 3.295 1.00 0.00 C ATOM 0 H PHE A 16 7.462 6.622 3.613 1.00 0.00 H new ATOM 0 HA PHE A 16 9.565 5.229 5.157 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.502 3.975 5.055 1.00 0.00 H new ATOM 0 HB3 PHE A 16 7.332 4.270 3.336 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.972 2.890 5.619 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.795 2.458 1.983 1.00 0.00 H new ATOM 0 HE1 PHE A 16 11.181 0.805 5.145 1.00 0.00 H new ATOM 0 HE2 PHE A 16 9.000 0.371 1.508 1.00 0.00 H new ATOM 0 HZ PHE A 16 10.699 -0.457 3.085 1.00 0.00 H new ATOM 232 N GLU A 17 11.124 4.819 3.236 1.00 0.00 N ATOM 233 CA GLU A 17 12.127 4.806 2.178 1.00 0.00 C ATOM 234 C GLU A 17 12.406 3.381 1.709 1.00 0.00 C ATOM 235 O GLU A 17 13.167 2.636 2.326 1.00 0.00 O ATOM 236 CB GLU A 17 13.423 5.457 2.665 1.00 0.00 C ATOM 237 CG GLU A 17 13.433 6.971 2.527 1.00 0.00 C ATOM 238 CD GLU A 17 14.827 7.527 2.311 1.00 0.00 C ATOM 239 OE1 GLU A 17 15.630 7.504 3.267 1.00 0.00 O ATOM 240 OE2 GLU A 17 15.114 7.986 1.186 1.00 0.00 O ATOM 0 H GLU A 17 11.422 4.377 4.105 1.00 0.00 H new ATOM 0 HA GLU A 17 11.736 5.377 1.336 1.00 0.00 H new ATOM 0 HB2 GLU A 17 13.581 5.195 3.711 1.00 0.00 H new ATOM 0 HB3 GLU A 17 14.261 5.044 2.103 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.797 7.260 1.691 1.00 0.00 H new ATOM 0 HG3 GLU A 17 13.003 7.417 3.424 1.00 0.00 H new ATOM 247 N PRO A 18 11.775 2.992 0.591 1.00 0.00 N ATOM 248 CA PRO A 18 11.938 1.654 0.015 1.00 0.00 C ATOM 249 C PRO A 18 13.327 1.445 -0.579 1.00 0.00 C ATOM 250 O PRO A 18 13.700 2.097 -1.555 1.00 0.00 O ATOM 251 CB PRO A 18 10.874 1.609 -1.085 1.00 0.00 C ATOM 252 CG PRO A 18 10.654 3.035 -1.458 1.00 0.00 C ATOM 253 CD PRO A 18 10.853 3.828 -0.196 1.00 0.00 C ATOM 0 HA PRO A 18 11.828 0.871 0.765 1.00 0.00 H new ATOM 0 HB2 PRO A 18 11.213 1.024 -1.940 1.00 0.00 H new ATOM 0 HB3 PRO A 18 9.954 1.147 -0.727 1.00 0.00 H new ATOM 0 HG2 PRO A 18 11.355 3.349 -2.231 1.00 0.00 H new ATOM 0 HG3 PRO A 18 9.651 3.184 -1.858 1.00 0.00 H new ATOM 0 HD2 PRO A 18 11.278 4.811 -0.402 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.912 3.991 0.329 1.00 0.00 H new ATOM 261 N ARG A 19 14.088 0.532 0.015 1.00 0.00 N ATOM 262 CA ARG A 19 15.437 0.238 -0.456 1.00 0.00 C ATOM 263 C ARG A 19 15.403 -0.747 -1.621 1.00 0.00 C ATOM 264 O ARG A 19 16.382 -0.892 -2.354 1.00 0.00 O ATOM 265 CB ARG A 19 16.284 -0.331 0.683 1.00 0.00 C ATOM 266 CG ARG A 19 16.671 0.701 1.730 1.00 0.00 C ATOM 267 CD ARG A 19 15.576 0.878 2.769 1.00 0.00 C ATOM 268 NE ARG A 19 15.809 2.043 3.618 1.00 0.00 N ATOM 269 CZ ARG A 19 15.241 2.212 4.807 1.00 0.00 C ATOM 270 NH1 ARG A 19 14.411 1.296 5.285 1.00 0.00 N ATOM 271 NH2 ARG A 19 15.504 3.300 5.520 1.00 0.00 N ATOM 0 H ARG A 19 13.794 -0.017 0.823 1.00 0.00 H new ATOM 0 HA ARG A 19 15.885 1.169 -0.803 1.00 0.00 H new ATOM 0 HB2 ARG A 19 15.732 -1.137 1.167 1.00 0.00 H new ATOM 0 HB3 ARG A 19 17.190 -0.770 0.266 1.00 0.00 H new ATOM 0 HG2 ARG A 19 17.594 0.394 2.221 1.00 0.00 H new ATOM 0 HG3 ARG A 19 16.871 1.656 1.244 1.00 0.00 H new ATOM 0 HD2 ARG A 19 14.614 0.982 2.267 1.00 0.00 H new ATOM 0 HD3 ARG A 19 15.517 -0.016 3.389 1.00 0.00 H new ATOM 0 HE ARG A 19 16.443 2.767 3.279 1.00 0.00 H new ATOM 0 HH11 ARG A 19 14.207 0.459 4.740 1.00 0.00 H new ATOM 0 HH12 ARG A 19 13.976 1.428 6.198 1.00 0.00 H new ATOM 0 HH21 ARG A 19 16.142 4.007 5.155 1.00 0.00 H new ATOM 0 HH22 ARG A 19 15.068 3.429 6.433 1.00 0.00 H new ATOM 285 N THR A 20 14.270 -1.422 -1.786 1.00 0.00 N ATOM 286 CA THR A 20 14.109 -2.394 -2.860 1.00 0.00 C ATOM 287 C THR A 20 13.179 -1.865 -3.945 1.00 0.00 C ATOM 288 O THR A 20 12.232 -1.124 -3.679 1.00 0.00 O ATOM 289 CB THR A 20 13.554 -3.730 -2.330 1.00 0.00 C ATOM 290 OG1 THR A 20 12.136 -3.635 -2.152 1.00 0.00 O ATOM 291 CG2 THR A 20 14.213 -4.104 -1.011 1.00 0.00 C ATOM 0 H THR A 20 13.450 -1.313 -1.189 1.00 0.00 H new ATOM 0 HA THR A 20 15.099 -2.563 -3.284 1.00 0.00 H new ATOM 0 HB THR A 20 13.776 -4.507 -3.062 1.00 0.00 H new ATOM 0 HG1 THR A 20 11.791 -4.488 -1.816 1.00 0.00 H new ATOM 0 HG21 THR A 20 13.805 -5.051 -0.656 1.00 0.00 H new ATOM 0 HG22 THR A 20 15.289 -4.204 -1.157 1.00 0.00 H new ATOM 0 HG23 THR A 20 14.018 -3.326 -0.273 1.00 0.00 H new ATOM 299 N PRO A 21 13.451 -2.253 -5.200 1.00 0.00 N ATOM 300 CA PRO A 21 12.648 -1.830 -6.352 1.00 0.00 C ATOM 301 C PRO A 21 11.260 -2.461 -6.354 1.00 0.00 C ATOM 302 O PRO A 21 10.424 -2.142 -7.200 1.00 0.00 O ATOM 303 CB PRO A 21 13.462 -2.322 -7.551 1.00 0.00 C ATOM 304 CG PRO A 21 14.257 -3.467 -7.026 1.00 0.00 C ATOM 305 CD PRO A 21 14.564 -3.134 -5.592 1.00 0.00 C ATOM 0 HA PRO A 21 12.470 -0.755 -6.353 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.813 -2.633 -8.369 1.00 0.00 H new ATOM 0 HB3 PRO A 21 14.109 -1.536 -7.939 1.00 0.00 H new ATOM 0 HG2 PRO A 21 13.695 -4.398 -7.099 1.00 0.00 H new ATOM 0 HG3 PRO A 21 15.174 -3.602 -7.600 1.00 0.00 H new ATOM 0 HD2 PRO A 21 14.605 -4.029 -4.972 1.00 0.00 H new ATOM 0 HD3 PRO A 21 15.527 -2.633 -5.493 1.00 0.00 H new ATOM 313 N ASP A 22 11.021 -3.356 -5.402 1.00 0.00 N ATOM 314 CA ASP A 22 9.733 -4.031 -5.293 1.00 0.00 C ATOM 315 C ASP A 22 8.823 -3.310 -4.304 1.00 0.00 C ATOM 316 O ASP A 22 7.602 -3.453 -4.351 1.00 0.00 O ATOM 317 CB ASP A 22 9.930 -5.484 -4.859 1.00 0.00 C ATOM 318 CG ASP A 22 8.829 -6.395 -5.366 1.00 0.00 C ATOM 319 OD1 ASP A 22 7.646 -6.102 -5.094 1.00 0.00 O ATOM 320 OD2 ASP A 22 9.150 -7.400 -6.034 1.00 0.00 O ATOM 0 H ASP A 22 11.702 -3.631 -4.695 1.00 0.00 H new ATOM 0 HA ASP A 22 9.258 -4.014 -6.274 1.00 0.00 H new ATOM 0 HB2 ASP A 22 10.892 -5.842 -5.226 1.00 0.00 H new ATOM 0 HB3 ASP A 22 9.966 -5.533 -3.771 1.00 0.00 H new ATOM 325 N GLU A 23 9.428 -2.536 -3.408 1.00 0.00 N ATOM 326 CA GLU A 23 8.671 -1.794 -2.406 1.00 0.00 C ATOM 327 C GLU A 23 8.088 -0.516 -3.001 1.00 0.00 C ATOM 328 O GLU A 23 8.478 -0.089 -4.089 1.00 0.00 O ATOM 329 CB GLU A 23 9.564 -1.452 -1.211 1.00 0.00 C ATOM 330 CG GLU A 23 9.774 -2.615 -0.256 1.00 0.00 C ATOM 331 CD GLU A 23 10.967 -2.411 0.658 1.00 0.00 C ATOM 332 OE1 GLU A 23 11.189 -1.264 1.096 1.00 0.00 O ATOM 333 OE2 GLU A 23 11.678 -3.400 0.934 1.00 0.00 O ATOM 0 H GLU A 23 10.438 -2.407 -3.355 1.00 0.00 H new ATOM 0 HA GLU A 23 7.849 -2.425 -2.068 1.00 0.00 H new ATOM 0 HB2 GLU A 23 10.533 -1.114 -1.577 1.00 0.00 H new ATOM 0 HB3 GLU A 23 9.122 -0.619 -0.664 1.00 0.00 H new ATOM 0 HG2 GLU A 23 8.877 -2.751 0.348 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.913 -3.531 -0.830 1.00 0.00 H new ATOM 340 N LEU A 24 7.150 0.090 -2.281 1.00 0.00 N ATOM 341 CA LEU A 24 6.511 1.320 -2.737 1.00 0.00 C ATOM 342 C LEU A 24 6.924 2.503 -1.867 1.00 0.00 C ATOM 343 O LEU A 24 6.981 2.396 -0.642 1.00 0.00 O ATOM 344 CB LEU A 24 4.989 1.165 -2.717 1.00 0.00 C ATOM 345 CG LEU A 24 4.183 2.404 -3.109 1.00 0.00 C ATOM 346 CD1 LEU A 24 4.311 2.674 -4.600 1.00 0.00 C ATOM 347 CD2 LEU A 24 2.722 2.234 -2.719 1.00 0.00 C ATOM 0 H LEU A 24 6.815 -0.250 -1.380 1.00 0.00 H new ATOM 0 HA LEU A 24 6.837 1.512 -3.759 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.718 0.352 -3.390 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.688 0.863 -1.714 1.00 0.00 H new ATOM 0 HG LEU A 24 4.585 3.262 -2.570 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.731 3.559 -4.861 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.359 2.840 -4.851 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.935 1.817 -5.159 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.163 3.125 -3.005 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.307 1.365 -3.231 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.648 2.090 -1.641 1.00 0.00 H new ATOM 359 N TYR A 25 7.209 3.631 -2.509 1.00 0.00 N ATOM 360 CA TYR A 25 7.617 4.834 -1.794 1.00 0.00 C ATOM 361 C TYR A 25 6.418 5.735 -1.514 1.00 0.00 C ATOM 362 O TYR A 25 5.661 6.080 -2.421 1.00 0.00 O ATOM 363 CB TYR A 25 8.667 5.601 -2.601 1.00 0.00 C ATOM 364 CG TYR A 25 8.768 7.063 -2.229 1.00 0.00 C ATOM 365 CD1 TYR A 25 7.943 8.010 -2.824 1.00 0.00 C ATOM 366 CD2 TYR A 25 9.686 7.497 -1.281 1.00 0.00 C ATOM 367 CE1 TYR A 25 8.033 9.347 -2.488 1.00 0.00 C ATOM 368 CE2 TYR A 25 9.781 8.832 -0.938 1.00 0.00 C ATOM 369 CZ TYR A 25 8.953 9.753 -1.544 1.00 0.00 C ATOM 370 OH TYR A 25 9.044 11.084 -1.206 1.00 0.00 O ATOM 0 H TYR A 25 7.165 3.737 -3.523 1.00 0.00 H new ATOM 0 HA TYR A 25 8.051 4.530 -0.841 1.00 0.00 H new ATOM 0 HB2 TYR A 25 9.639 5.130 -2.456 1.00 0.00 H new ATOM 0 HB3 TYR A 25 8.428 5.520 -3.661 1.00 0.00 H new ATOM 0 HD1 TYR A 25 7.219 7.695 -3.561 1.00 0.00 H new ATOM 0 HD2 TYR A 25 10.336 6.779 -0.804 1.00 0.00 H new ATOM 0 HE1 TYR A 25 7.386 10.071 -2.962 1.00 0.00 H new ATOM 0 HE2 TYR A 25 10.500 9.153 -0.199 1.00 0.00 H new ATOM 0 HH TYR A 25 9.740 11.202 -0.526 1.00 0.00 H new ATOM 380 N PHE A 26 6.252 6.112 -0.250 1.00 0.00 N ATOM 381 CA PHE A 26 5.145 6.971 0.151 1.00 0.00 C ATOM 382 C PHE A 26 5.608 8.018 1.161 1.00 0.00 C ATOM 383 O PHE A 26 6.746 7.985 1.626 1.00 0.00 O ATOM 384 CB PHE A 26 4.013 6.135 0.751 1.00 0.00 C ATOM 385 CG PHE A 26 4.494 5.021 1.637 1.00 0.00 C ATOM 386 CD1 PHE A 26 4.875 3.804 1.096 1.00 0.00 C ATOM 387 CD2 PHE A 26 4.566 5.192 3.010 1.00 0.00 C ATOM 388 CE1 PHE A 26 5.320 2.777 1.909 1.00 0.00 C ATOM 389 CE2 PHE A 26 5.009 4.170 3.827 1.00 0.00 C ATOM 390 CZ PHE A 26 5.385 2.961 3.276 1.00 0.00 C ATOM 0 H PHE A 26 6.870 5.836 0.513 1.00 0.00 H new ATOM 0 HA PHE A 26 4.777 7.484 -0.737 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.356 6.787 1.326 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.416 5.713 -0.057 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.824 3.655 0.028 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.272 6.135 3.447 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.616 1.833 1.475 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.061 4.316 4.896 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.730 2.160 3.913 1.00 0.00 H new ATOM 400 N GLU A 27 4.716 8.947 1.493 1.00 0.00 N ATOM 401 CA GLU A 27 5.034 10.004 2.445 1.00 0.00 C ATOM 402 C GLU A 27 4.007 10.047 3.573 1.00 0.00 C ATOM 403 O GLU A 27 2.908 9.509 3.446 1.00 0.00 O ATOM 404 CB GLU A 27 5.087 11.360 1.737 1.00 0.00 C ATOM 405 CG GLU A 27 6.317 11.542 0.864 1.00 0.00 C ATOM 406 CD GLU A 27 6.127 12.613 -0.194 1.00 0.00 C ATOM 407 OE1 GLU A 27 5.625 12.282 -1.289 1.00 0.00 O ATOM 408 OE2 GLU A 27 6.480 13.780 0.073 1.00 0.00 O ATOM 0 H GLU A 27 3.769 8.988 1.117 1.00 0.00 H new ATOM 0 HA GLU A 27 6.012 9.788 2.875 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.195 11.474 1.122 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.062 12.152 2.485 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.169 11.804 1.492 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.557 10.596 0.379 1.00 0.00 H new ATOM 415 N GLU A 28 4.376 10.690 4.677 1.00 0.00 N ATOM 416 CA GLU A 28 3.487 10.802 5.828 1.00 0.00 C ATOM 417 C GLU A 28 2.131 11.367 5.415 1.00 0.00 C ATOM 418 O GLU A 28 2.052 12.320 4.642 1.00 0.00 O ATOM 419 CB GLU A 28 4.117 11.691 6.902 1.00 0.00 C ATOM 420 CG GLU A 28 3.274 11.816 8.160 1.00 0.00 C ATOM 421 CD GLU A 28 3.596 13.065 8.956 1.00 0.00 C ATOM 422 OE1 GLU A 28 4.795 13.378 9.109 1.00 0.00 O ATOM 423 OE2 GLU A 28 2.649 13.730 9.427 1.00 0.00 O ATOM 0 H GLU A 28 5.283 11.141 4.798 1.00 0.00 H new ATOM 0 HA GLU A 28 3.335 9.803 6.237 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.094 11.288 7.168 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.285 12.685 6.487 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.219 11.826 7.886 1.00 0.00 H new ATOM 0 HG3 GLU A 28 3.432 10.939 8.788 1.00 0.00 H new ATOM 430 N GLY A 29 1.064 10.769 5.937 1.00 0.00 N ATOM 431 CA GLY A 29 -0.275 11.225 5.612 1.00 0.00 C ATOM 432 C GLY A 29 -0.639 10.967 4.163 1.00 0.00 C ATOM 433 O GLY A 29 -0.973 11.894 3.425 1.00 0.00 O ATOM 0 H GLY A 29 1.103 9.977 6.579 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.994 10.722 6.259 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.352 12.292 5.818 1.00 0.00 H new ATOM 437 N ASP A 30 -0.574 9.705 3.754 1.00 0.00 N ATOM 438 CA ASP A 30 -0.899 9.327 2.384 1.00 0.00 C ATOM 439 C ASP A 30 -1.904 8.180 2.360 1.00 0.00 C ATOM 440 O ASP A 30 -1.899 7.319 3.240 1.00 0.00 O ATOM 441 CB ASP A 30 0.369 8.927 1.628 1.00 0.00 C ATOM 442 CG ASP A 30 0.277 9.223 0.144 1.00 0.00 C ATOM 443 OD1 ASP A 30 -0.663 8.717 -0.504 1.00 0.00 O ATOM 444 OD2 ASP A 30 1.145 9.959 -0.369 1.00 0.00 O ATOM 0 H ASP A 30 -0.299 8.926 4.352 1.00 0.00 H new ATOM 0 HA ASP A 30 -1.349 10.190 1.892 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.222 9.459 2.049 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.554 7.863 1.772 1.00 0.00 H new ATOM 449 N ILE A 31 -2.765 8.175 1.348 1.00 0.00 N ATOM 450 CA ILE A 31 -3.776 7.134 1.210 1.00 0.00 C ATOM 451 C ILE A 31 -3.249 5.962 0.390 1.00 0.00 C ATOM 452 O ILE A 31 -2.792 6.138 -0.740 1.00 0.00 O ATOM 453 CB ILE A 31 -5.056 7.676 0.547 1.00 0.00 C ATOM 454 CG1 ILE A 31 -5.605 8.864 1.341 1.00 0.00 C ATOM 455 CG2 ILE A 31 -6.102 6.577 0.437 1.00 0.00 C ATOM 456 CD1 ILE A 31 -6.039 8.503 2.745 1.00 0.00 C ATOM 0 H ILE A 31 -2.783 8.880 0.611 1.00 0.00 H new ATOM 0 HA ILE A 31 -4.016 6.792 2.217 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.809 8.018 -0.458 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -4.841 9.640 1.394 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -6.454 9.288 0.805 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -7.001 6.976 -0.034 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -5.709 5.759 -0.167 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -6.347 6.207 1.433 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -6.417 9.392 3.249 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -6.825 7.749 2.700 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -5.188 8.107 3.298 1.00 0.00 H new ATOM 468 N ILE A 32 -3.319 4.766 0.964 1.00 0.00 N ATOM 469 CA ILE A 32 -2.851 3.564 0.285 1.00 0.00 C ATOM 470 C ILE A 32 -3.942 2.500 0.238 1.00 0.00 C ATOM 471 O ILE A 32 -4.728 2.359 1.175 1.00 0.00 O ATOM 472 CB ILE A 32 -1.606 2.976 0.974 1.00 0.00 C ATOM 473 CG1 ILE A 32 -0.596 4.083 1.282 1.00 0.00 C ATOM 474 CG2 ILE A 32 -0.974 1.903 0.100 1.00 0.00 C ATOM 475 CD1 ILE A 32 0.463 3.674 2.281 1.00 0.00 C ATOM 0 H ILE A 32 -3.695 4.603 1.898 1.00 0.00 H new ATOM 0 HA ILE A 32 -2.588 3.858 -0.731 1.00 0.00 H new ATOM 0 HB ILE A 32 -1.912 2.517 1.914 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.111 4.389 0.355 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -1.129 4.953 1.665 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.095 1.497 0.601 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.695 1.104 -0.073 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.679 2.339 -0.855 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.144 4.508 2.451 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.012 3.396 3.222 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.022 2.823 1.891 1.00 0.00 H new ATOM 487 N TYR A 33 -3.984 1.752 -0.859 1.00 0.00 N ATOM 488 CA TYR A 33 -4.980 0.700 -1.030 1.00 0.00 C ATOM 489 C TYR A 33 -4.361 -0.676 -0.809 1.00 0.00 C ATOM 490 O TYR A 33 -3.557 -1.145 -1.616 1.00 0.00 O ATOM 491 CB TYR A 33 -5.598 0.776 -2.427 1.00 0.00 C ATOM 492 CG TYR A 33 -6.833 1.645 -2.496 1.00 0.00 C ATOM 493 CD1 TYR A 33 -6.730 3.021 -2.654 1.00 0.00 C ATOM 494 CD2 TYR A 33 -8.103 1.089 -2.406 1.00 0.00 C ATOM 495 CE1 TYR A 33 -7.856 3.819 -2.717 1.00 0.00 C ATOM 496 CE2 TYR A 33 -9.235 1.879 -2.469 1.00 0.00 C ATOM 497 CZ TYR A 33 -9.106 3.244 -2.625 1.00 0.00 C ATOM 498 OH TYR A 33 -10.230 4.035 -2.689 1.00 0.00 O ATOM 0 H TYR A 33 -3.340 1.854 -1.643 1.00 0.00 H new ATOM 0 HA TYR A 33 -5.762 0.850 -0.286 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -4.854 1.161 -3.124 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -5.853 -0.231 -2.757 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -5.753 3.475 -2.729 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -8.207 0.021 -2.285 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -7.758 4.888 -2.838 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -10.215 1.431 -2.397 1.00 0.00 H new ATOM 0 HH TYR A 33 -11.030 3.474 -2.610 1.00 0.00 H new ATOM 508 N ILE A 34 -4.741 -1.319 0.290 1.00 0.00 N ATOM 509 CA ILE A 34 -4.225 -2.643 0.617 1.00 0.00 C ATOM 510 C ILE A 34 -5.287 -3.716 0.398 1.00 0.00 C ATOM 511 O ILE A 34 -6.234 -3.837 1.175 1.00 0.00 O ATOM 512 CB ILE A 34 -3.736 -2.712 2.076 1.00 0.00 C ATOM 513 CG1 ILE A 34 -2.632 -1.680 2.315 1.00 0.00 C ATOM 514 CG2 ILE A 34 -3.239 -4.112 2.402 1.00 0.00 C ATOM 515 CD1 ILE A 34 -1.362 -1.963 1.544 1.00 0.00 C ATOM 0 H ILE A 34 -5.404 -0.945 0.969 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.382 -2.827 -0.049 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.572 -2.482 2.736 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.003 -0.693 2.039 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.401 -1.647 3.380 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.897 -4.145 3.436 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.050 -4.827 2.265 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.413 -4.369 1.738 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.624 -1.191 1.762 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.967 -2.936 1.838 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.578 -1.967 0.476 1.00 0.00 H new ATOM 527 N THR A 35 -5.121 -4.496 -0.666 1.00 0.00 N ATOM 528 CA THR A 35 -6.064 -5.560 -0.988 1.00 0.00 C ATOM 529 C THR A 35 -5.472 -6.930 -0.681 1.00 0.00 C ATOM 530 O THR A 35 -6.201 -7.904 -0.493 1.00 0.00 O ATOM 531 CB THR A 35 -6.479 -5.513 -2.471 1.00 0.00 C ATOM 532 OG1 THR A 35 -5.350 -5.796 -3.305 1.00 0.00 O ATOM 533 CG2 THR A 35 -7.052 -4.150 -2.830 1.00 0.00 C ATOM 0 H THR A 35 -4.342 -4.411 -1.319 1.00 0.00 H new ATOM 0 HA THR A 35 -6.945 -5.400 -0.367 1.00 0.00 H new ATOM 0 HB THR A 35 -7.249 -6.267 -2.634 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.133 -6.750 -3.250 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.338 -4.141 -3.882 1.00 0.00 H new ATOM 0 HG22 THR A 35 -7.929 -3.950 -2.214 1.00 0.00 H new ATOM 0 HG23 THR A 35 -6.300 -3.381 -2.652 1.00 0.00 H new ATOM 541 N ASP A 36 -4.146 -6.999 -0.631 1.00 0.00 N ATOM 542 CA ASP A 36 -3.456 -8.251 -0.345 1.00 0.00 C ATOM 543 C ASP A 36 -2.639 -8.140 0.939 1.00 0.00 C ATOM 544 O ASP A 36 -1.768 -7.279 1.060 1.00 0.00 O ATOM 545 CB ASP A 36 -2.544 -8.635 -1.512 1.00 0.00 C ATOM 546 CG ASP A 36 -3.324 -9.048 -2.744 1.00 0.00 C ATOM 547 OD1 ASP A 36 -4.080 -8.209 -3.278 1.00 0.00 O ATOM 548 OD2 ASP A 36 -3.179 -10.211 -3.175 1.00 0.00 O ATOM 0 H ASP A 36 -3.528 -6.202 -0.785 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.208 -9.029 -0.211 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -1.900 -7.791 -1.759 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.893 -9.454 -1.206 1.00 0.00 H new ATOM 553 N MET A 37 -2.928 -9.017 1.896 1.00 0.00 N ATOM 554 CA MET A 37 -2.220 -9.017 3.171 1.00 0.00 C ATOM 555 C MET A 37 -1.723 -10.417 3.517 1.00 0.00 C ATOM 556 O MET A 37 -1.925 -10.900 4.631 1.00 0.00 O ATOM 557 CB MET A 37 -3.131 -8.497 4.284 1.00 0.00 C ATOM 558 CG MET A 37 -3.808 -7.178 3.949 1.00 0.00 C ATOM 559 SD MET A 37 -5.266 -6.868 4.964 1.00 0.00 S ATOM 560 CE MET A 37 -5.213 -5.082 5.097 1.00 0.00 C ATOM 0 H MET A 37 -3.647 -9.736 1.812 1.00 0.00 H new ATOM 0 HA MET A 37 -1.357 -8.357 3.079 1.00 0.00 H new ATOM 0 HB2 MET A 37 -3.895 -9.245 4.496 1.00 0.00 H new ATOM 0 HB3 MET A 37 -2.545 -8.374 5.195 1.00 0.00 H new ATOM 0 HG2 MET A 37 -3.096 -6.364 4.085 1.00 0.00 H new ATOM 0 HG3 MET A 37 -4.095 -7.178 2.898 1.00 0.00 H new ATOM 0 HE1 MET A 37 -6.001 -4.744 5.770 1.00 0.00 H new ATOM 0 HE2 MET A 37 -4.244 -4.775 5.490 1.00 0.00 H new ATOM 0 HE3 MET A 37 -5.362 -4.639 4.112 1.00 0.00 H new ATOM 570 N SER A 38 -1.074 -11.064 2.554 1.00 0.00 N ATOM 571 CA SER A 38 -0.552 -12.411 2.756 1.00 0.00 C ATOM 572 C SER A 38 0.558 -12.412 3.803 1.00 0.00 C ATOM 573 O SER A 38 0.562 -13.233 4.720 1.00 0.00 O ATOM 574 CB SER A 38 -0.026 -12.980 1.437 1.00 0.00 C ATOM 575 OG SER A 38 0.514 -14.277 1.621 1.00 0.00 O ATOM 0 H SER A 38 -0.897 -10.678 1.627 1.00 0.00 H new ATOM 0 HA SER A 38 -1.367 -13.040 3.115 1.00 0.00 H new ATOM 0 HB2 SER A 38 -0.834 -13.019 0.706 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.739 -12.318 1.031 1.00 0.00 H new ATOM 0 HG SER A 38 0.842 -14.619 0.763 1.00 0.00 H new ATOM 581 N ASP A 39 1.499 -11.485 3.658 1.00 0.00 N ATOM 582 CA ASP A 39 2.615 -11.377 4.591 1.00 0.00 C ATOM 583 C ASP A 39 2.475 -10.135 5.465 1.00 0.00 C ATOM 584 O ASP A 39 2.722 -9.015 5.017 1.00 0.00 O ATOM 585 CB ASP A 39 3.941 -11.332 3.829 1.00 0.00 C ATOM 586 CG ASP A 39 4.272 -12.654 3.165 1.00 0.00 C ATOM 587 OD1 ASP A 39 4.917 -13.502 3.818 1.00 0.00 O ATOM 588 OD2 ASP A 39 3.887 -12.842 1.992 1.00 0.00 O ATOM 0 H ASP A 39 1.511 -10.798 2.904 1.00 0.00 H new ATOM 0 HA ASP A 39 2.604 -12.256 5.236 1.00 0.00 H new ATOM 0 HB2 ASP A 39 3.895 -10.550 3.071 1.00 0.00 H new ATOM 0 HB3 ASP A 39 4.743 -11.063 4.517 1.00 0.00 H new ATOM 593 N THR A 40 2.073 -10.341 6.716 1.00 0.00 N ATOM 594 CA THR A 40 1.897 -9.239 7.653 1.00 0.00 C ATOM 595 C THR A 40 3.112 -8.317 7.653 1.00 0.00 C ATOM 596 O THR A 40 3.016 -7.149 8.027 1.00 0.00 O ATOM 597 CB THR A 40 1.656 -9.752 9.085 1.00 0.00 C ATOM 598 OG1 THR A 40 2.711 -10.640 9.471 1.00 0.00 O ATOM 599 CG2 THR A 40 0.319 -10.471 9.185 1.00 0.00 C ATOM 0 H THR A 40 1.863 -11.261 7.103 1.00 0.00 H new ATOM 0 HA THR A 40 1.021 -8.681 7.323 1.00 0.00 H new ATOM 0 HB THR A 40 1.640 -8.894 9.757 1.00 0.00 H new ATOM 0 HG1 THR A 40 2.551 -10.961 10.383 1.00 0.00 H new ATOM 0 HG21 THR A 40 0.171 -10.824 10.206 1.00 0.00 H new ATOM 0 HG22 THR A 40 -0.484 -9.784 8.919 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.311 -11.321 8.502 1.00 0.00 H new ATOM 607 N ASN A 41 4.253 -8.851 7.231 1.00 0.00 N ATOM 608 CA ASN A 41 5.487 -8.075 7.182 1.00 0.00 C ATOM 609 C ASN A 41 5.556 -7.241 5.907 1.00 0.00 C ATOM 610 O ASN A 41 5.982 -6.087 5.930 1.00 0.00 O ATOM 611 CB ASN A 41 6.701 -9.004 7.263 1.00 0.00 C ATOM 612 CG ASN A 41 6.653 -9.914 8.475 1.00 0.00 C ATOM 613 OD1 ASN A 41 7.121 -9.553 9.555 1.00 0.00 O ATOM 614 ND2 ASN A 41 6.085 -11.102 8.301 1.00 0.00 N ATOM 0 H ASN A 41 4.349 -9.817 6.918 1.00 0.00 H new ATOM 0 HA ASN A 41 5.496 -7.399 8.037 1.00 0.00 H new ATOM 0 HB2 ASN A 41 6.752 -9.610 6.359 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.611 -8.406 7.297 1.00 0.00 H new ATOM 0 HD21 ASN A 41 6.024 -11.757 9.080 1.00 0.00 H new ATOM 0 HD22 ASN A 41 5.710 -11.359 7.388 1.00 0.00 H new ATOM 621 N TRP A 42 5.132 -7.833 4.796 1.00 0.00 N ATOM 622 CA TRP A 42 5.144 -7.144 3.510 1.00 0.00 C ATOM 623 C TRP A 42 3.769 -7.192 2.854 1.00 0.00 C ATOM 624 O TRP A 42 3.309 -8.253 2.433 1.00 0.00 O ATOM 625 CB TRP A 42 6.188 -7.769 2.583 1.00 0.00 C ATOM 626 CG TRP A 42 7.587 -7.319 2.875 1.00 0.00 C ATOM 627 CD1 TRP A 42 8.639 -8.105 3.251 1.00 0.00 C ATOM 628 CD2 TRP A 42 8.086 -5.979 2.816 1.00 0.00 C ATOM 629 NE1 TRP A 42 9.762 -7.333 3.429 1.00 0.00 N ATOM 630 CE2 TRP A 42 9.449 -6.026 3.168 1.00 0.00 C ATOM 631 CE3 TRP A 42 7.515 -4.743 2.499 1.00 0.00 C ATOM 632 CZ2 TRP A 42 10.246 -4.885 3.212 1.00 0.00 C ATOM 633 CZ3 TRP A 42 8.307 -3.612 2.543 1.00 0.00 C ATOM 634 CH2 TRP A 42 9.660 -3.689 2.897 1.00 0.00 C ATOM 0 H TRP A 42 4.776 -8.788 4.760 1.00 0.00 H new ATOM 0 HA TRP A 42 5.405 -6.101 3.687 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.137 -8.854 2.670 1.00 0.00 H new ATOM 0 HB3 TRP A 42 5.942 -7.520 1.551 1.00 0.00 H new ATOM 0 HD1 TRP A 42 8.595 -9.175 3.388 1.00 0.00 H new ATOM 0 HE1 TRP A 42 10.680 -7.678 3.710 1.00 0.00 H new ATOM 0 HE3 TRP A 42 6.473 -4.674 2.224 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 11.289 -4.942 3.485 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 7.876 -2.652 2.300 1.00 0.00 H new ATOM 0 HH2 TRP A 42 10.253 -2.786 2.922 1.00 0.00 H new ATOM 645 N TRP A 43 3.118 -6.037 2.770 1.00 0.00 N ATOM 646 CA TRP A 43 1.794 -5.949 2.164 1.00 0.00 C ATOM 647 C TRP A 43 1.889 -5.488 0.713 1.00 0.00 C ATOM 648 O TRP A 43 2.930 -4.998 0.274 1.00 0.00 O ATOM 649 CB TRP A 43 0.909 -4.988 2.960 1.00 0.00 C ATOM 650 CG TRP A 43 0.343 -5.597 4.207 1.00 0.00 C ATOM 651 CD1 TRP A 43 0.358 -6.918 4.553 1.00 0.00 C ATOM 652 CD2 TRP A 43 -0.322 -4.909 5.271 1.00 0.00 C ATOM 653 NE1 TRP A 43 -0.259 -7.092 5.769 1.00 0.00 N ATOM 654 CE2 TRP A 43 -0.684 -5.875 6.231 1.00 0.00 C ATOM 655 CE3 TRP A 43 -0.646 -3.570 5.508 1.00 0.00 C ATOM 656 CZ2 TRP A 43 -1.353 -5.543 7.405 1.00 0.00 C ATOM 657 CZ3 TRP A 43 -1.311 -3.242 6.675 1.00 0.00 C ATOM 658 CH2 TRP A 43 -1.658 -4.225 7.612 1.00 0.00 C ATOM 0 H TRP A 43 3.485 -5.149 3.113 1.00 0.00 H new ATOM 0 HA TRP A 43 1.347 -6.943 2.182 1.00 0.00 H new ATOM 0 HB2 TRP A 43 1.491 -4.106 3.227 1.00 0.00 H new ATOM 0 HB3 TRP A 43 0.090 -4.649 2.325 1.00 0.00 H new ATOM 0 HD1 TRP A 43 0.791 -7.709 3.959 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -0.381 -7.983 6.249 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.382 -2.805 4.792 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -1.622 -6.299 8.128 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.567 -2.211 6.868 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -2.176 -3.937 8.515 1.00 0.00 H new ATOM 669 N LYS A 44 0.797 -5.648 -0.026 1.00 0.00 N ATOM 670 CA LYS A 44 0.756 -5.247 -1.428 1.00 0.00 C ATOM 671 C LYS A 44 -0.415 -4.306 -1.691 1.00 0.00 C ATOM 672 O LYS A 44 -1.576 -4.703 -1.593 1.00 0.00 O ATOM 673 CB LYS A 44 0.648 -6.479 -2.329 1.00 0.00 C ATOM 674 CG LYS A 44 1.296 -6.295 -3.690 1.00 0.00 C ATOM 675 CD LYS A 44 0.941 -7.432 -4.635 1.00 0.00 C ATOM 676 CE LYS A 44 2.014 -7.633 -5.693 1.00 0.00 C ATOM 677 NZ LYS A 44 1.463 -8.248 -6.932 1.00 0.00 N ATOM 0 H LYS A 44 -0.072 -6.053 0.322 1.00 0.00 H new ATOM 0 HA LYS A 44 1.681 -4.718 -1.656 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.112 -7.328 -1.827 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.404 -6.727 -2.467 1.00 0.00 H new ATOM 0 HG2 LYS A 44 0.974 -5.348 -4.122 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.379 -6.241 -3.574 1.00 0.00 H new ATOM 0 HD2 LYS A 44 0.813 -8.353 -4.066 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -0.013 -7.220 -5.118 1.00 0.00 H new ATOM 0 HE2 LYS A 44 2.469 -6.673 -5.936 1.00 0.00 H new ATOM 0 HE3 LYS A 44 2.804 -8.268 -5.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 2.226 -8.369 -7.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 1.051 -9.176 -6.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 0.727 -7.630 -7.329 1.00 0.00 H new ATOM 691 N GLY A 45 -0.103 -3.058 -2.026 1.00 0.00 N ATOM 692 CA GLY A 45 -1.142 -2.082 -2.299 1.00 0.00 C ATOM 693 C GLY A 45 -0.699 -1.028 -3.294 1.00 0.00 C ATOM 694 O GLY A 45 0.468 -0.983 -3.686 1.00 0.00 O ATOM 0 H GLY A 45 0.850 -2.705 -2.113 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -2.024 -2.593 -2.684 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -1.435 -1.598 -1.368 1.00 0.00 H new ATOM 698 N THR A 46 -1.633 -0.176 -3.707 1.00 0.00 N ATOM 699 CA THR A 46 -1.333 0.881 -4.665 1.00 0.00 C ATOM 700 C THR A 46 -1.740 2.246 -4.122 1.00 0.00 C ATOM 701 O THR A 46 -2.906 2.475 -3.802 1.00 0.00 O ATOM 702 CB THR A 46 -2.049 0.641 -6.008 1.00 0.00 C ATOM 703 OG1 THR A 46 -1.315 -0.306 -6.792 1.00 0.00 O ATOM 704 CG2 THR A 46 -2.197 1.942 -6.782 1.00 0.00 C ATOM 0 H THR A 46 -2.603 -0.198 -3.393 1.00 0.00 H new ATOM 0 HA THR A 46 -0.255 0.864 -4.828 1.00 0.00 H new ATOM 0 HB THR A 46 -3.043 0.246 -5.799 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.589 0.153 -7.265 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.705 1.748 -7.726 1.00 0.00 H new ATOM 0 HG22 THR A 46 -2.781 2.650 -6.195 1.00 0.00 H new ATOM 0 HG23 THR A 46 -1.211 2.362 -6.980 1.00 0.00 H new ATOM 712 N SER A 47 -0.771 3.150 -4.021 1.00 0.00 N ATOM 713 CA SER A 47 -1.028 4.493 -3.514 1.00 0.00 C ATOM 714 C SER A 47 -1.011 5.514 -4.647 1.00 0.00 C ATOM 715 O SER A 47 -2.059 5.972 -5.102 1.00 0.00 O ATOM 716 CB SER A 47 0.012 4.869 -2.457 1.00 0.00 C ATOM 717 OG SER A 47 -0.199 6.187 -1.980 1.00 0.00 O ATOM 0 H SER A 47 0.199 2.977 -4.284 1.00 0.00 H new ATOM 0 HA SER A 47 -2.018 4.500 -3.058 1.00 0.00 H new ATOM 0 HB2 SER A 47 -0.039 4.166 -1.626 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.013 4.788 -2.882 1.00 0.00 H new ATOM 0 HG SER A 47 -1.068 6.237 -1.529 1.00 0.00 H new ATOM 723 N LYS A 48 0.188 5.868 -5.098 1.00 0.00 N ATOM 724 CA LYS A 48 0.345 6.834 -6.179 1.00 0.00 C ATOM 725 C LYS A 48 0.587 6.128 -7.509 1.00 0.00 C ATOM 726 O LYS A 48 1.708 5.724 -7.813 1.00 0.00 O ATOM 727 CB LYS A 48 1.504 7.786 -5.875 1.00 0.00 C ATOM 728 CG LYS A 48 1.741 8.822 -6.961 1.00 0.00 C ATOM 729 CD LYS A 48 3.012 9.614 -6.707 1.00 0.00 C ATOM 730 CE LYS A 48 2.787 10.717 -5.684 1.00 0.00 C ATOM 731 NZ LYS A 48 3.998 11.566 -5.509 1.00 0.00 N ATOM 0 H LYS A 48 1.066 5.500 -4.731 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.578 7.409 -6.257 1.00 0.00 H new ATOM 0 HB2 LYS A 48 1.305 8.298 -4.933 1.00 0.00 H new ATOM 0 HB3 LYS A 48 2.415 7.203 -5.735 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.807 8.327 -7.930 1.00 0.00 H new ATOM 0 HG3 LYS A 48 0.891 9.502 -7.008 1.00 0.00 H new ATOM 0 HD2 LYS A 48 3.795 8.943 -6.354 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.363 10.050 -7.642 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.949 11.339 -5.999 1.00 0.00 H new ATOM 0 HE3 LYS A 48 2.512 10.274 -4.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 3.804 12.306 -4.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 4.791 10.977 -5.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 4.245 12.009 -6.417 1.00 0.00 H new ATOM 745 N GLY A 49 -0.473 5.985 -8.299 1.00 0.00 N ATOM 746 CA GLY A 49 -0.353 5.329 -9.588 1.00 0.00 C ATOM 747 C GLY A 49 0.775 4.318 -9.622 1.00 0.00 C ATOM 748 O GLY A 49 1.518 4.239 -10.600 1.00 0.00 O ATOM 0 H GLY A 49 -1.412 6.311 -8.070 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -1.292 4.829 -9.826 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -0.187 6.080 -10.360 1.00 0.00 H new ATOM 752 N ARG A 50 0.906 3.544 -8.549 1.00 0.00 N ATOM 753 CA ARG A 50 1.954 2.534 -8.459 1.00 0.00 C ATOM 754 C ARG A 50 1.494 1.347 -7.619 1.00 0.00 C ATOM 755 O ARG A 50 0.614 1.477 -6.768 1.00 0.00 O ATOM 756 CB ARG A 50 3.223 3.139 -7.855 1.00 0.00 C ATOM 757 CG ARG A 50 3.970 4.062 -8.804 1.00 0.00 C ATOM 758 CD ARG A 50 5.099 4.794 -8.097 1.00 0.00 C ATOM 759 NE ARG A 50 6.344 4.031 -8.116 1.00 0.00 N ATOM 760 CZ ARG A 50 7.364 4.269 -7.300 1.00 0.00 C ATOM 761 NH1 ARG A 50 7.288 5.243 -6.404 1.00 0.00 N ATOM 762 NH2 ARG A 50 8.464 3.530 -7.378 1.00 0.00 N ATOM 0 H ARG A 50 0.300 3.597 -7.730 1.00 0.00 H new ATOM 0 HA ARG A 50 2.172 2.181 -9.467 1.00 0.00 H new ATOM 0 HB2 ARG A 50 2.958 3.694 -6.955 1.00 0.00 H new ATOM 0 HB3 ARG A 50 3.889 2.333 -7.547 1.00 0.00 H new ATOM 0 HG2 ARG A 50 4.374 3.482 -9.634 1.00 0.00 H new ATOM 0 HG3 ARG A 50 3.276 4.787 -9.230 1.00 0.00 H new ATOM 0 HD2 ARG A 50 5.259 5.761 -8.575 1.00 0.00 H new ATOM 0 HD3 ARG A 50 4.811 4.992 -7.065 1.00 0.00 H new ATOM 0 HE ARG A 50 6.435 3.274 -8.793 1.00 0.00 H new ATOM 0 HH11 ARG A 50 6.444 5.812 -6.340 1.00 0.00 H new ATOM 0 HH12 ARG A 50 8.073 5.423 -5.779 1.00 0.00 H new ATOM 0 HH21 ARG A 50 8.526 2.779 -8.065 1.00 0.00 H new ATOM 0 HH22 ARG A 50 9.247 3.713 -6.751 1.00 0.00 H new ATOM 776 N THR A 51 2.096 0.187 -7.864 1.00 0.00 N ATOM 777 CA THR A 51 1.748 -1.025 -7.132 1.00 0.00 C ATOM 778 C THR A 51 2.997 -1.772 -6.680 1.00 0.00 C ATOM 779 O THR A 51 3.690 -2.388 -7.489 1.00 0.00 O ATOM 780 CB THR A 51 0.880 -1.967 -7.986 1.00 0.00 C ATOM 781 OG1 THR A 51 -0.061 -1.207 -8.753 1.00 0.00 O ATOM 782 CG2 THR A 51 0.138 -2.964 -7.109 1.00 0.00 C ATOM 0 H THR A 51 2.827 0.061 -8.564 1.00 0.00 H new ATOM 0 HA THR A 51 1.179 -0.713 -6.256 1.00 0.00 H new ATOM 0 HB THR A 51 1.537 -2.518 -8.659 1.00 0.00 H new ATOM 0 HG1 THR A 51 -0.910 -1.152 -8.267 1.00 0.00 H new ATOM 0 HG21 THR A 51 -0.468 -3.619 -7.735 1.00 0.00 H new ATOM 0 HG22 THR A 51 0.857 -3.562 -6.549 1.00 0.00 H new ATOM 0 HG23 THR A 51 -0.507 -2.427 -6.414 1.00 0.00 H new ATOM 790 N GLY A 52 3.278 -1.715 -5.382 1.00 0.00 N ATOM 791 CA GLY A 52 4.444 -2.392 -4.845 1.00 0.00 C ATOM 792 C GLY A 52 4.246 -2.839 -3.410 1.00 0.00 C ATOM 793 O GLY A 52 3.156 -2.701 -2.854 1.00 0.00 O ATOM 0 H GLY A 52 2.719 -1.212 -4.693 1.00 0.00 H new ATOM 0 HA2 GLY A 52 4.674 -3.259 -5.464 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.304 -1.725 -4.899 1.00 0.00 H new ATOM 797 N LEU A 53 5.301 -3.379 -2.809 1.00 0.00 N ATOM 798 CA LEU A 53 5.238 -3.850 -1.430 1.00 0.00 C ATOM 799 C LEU A 53 5.207 -2.677 -0.455 1.00 0.00 C ATOM 800 O LEU A 53 5.795 -1.626 -0.714 1.00 0.00 O ATOM 801 CB LEU A 53 6.435 -4.752 -1.123 1.00 0.00 C ATOM 802 CG LEU A 53 6.398 -6.149 -1.743 1.00 0.00 C ATOM 803 CD1 LEU A 53 7.661 -6.921 -1.394 1.00 0.00 C ATOM 804 CD2 LEU A 53 5.163 -6.907 -1.277 1.00 0.00 C ATOM 0 H LEU A 53 6.210 -3.501 -3.255 1.00 0.00 H new ATOM 0 HA LEU A 53 4.319 -4.423 -1.309 1.00 0.00 H new ATOM 0 HB2 LEU A 53 7.340 -4.249 -1.463 1.00 0.00 H new ATOM 0 HB3 LEU A 53 6.517 -4.858 -0.041 1.00 0.00 H new ATOM 0 HG LEU A 53 6.348 -6.043 -2.827 1.00 0.00 H new ATOM 0 HD11 LEU A 53 7.617 -7.913 -1.844 1.00 0.00 H new ATOM 0 HD12 LEU A 53 8.531 -6.387 -1.777 1.00 0.00 H new ATOM 0 HD13 LEU A 53 7.741 -7.017 -0.311 1.00 0.00 H new ATOM 0 HD21 LEU A 53 5.153 -7.899 -1.728 1.00 0.00 H new ATOM 0 HD22 LEU A 53 5.183 -7.002 -0.191 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.267 -6.363 -1.577 1.00 0.00 H new ATOM 816 N ILE A 54 4.521 -2.865 0.667 1.00 0.00 N ATOM 817 CA ILE A 54 4.417 -1.823 1.681 1.00 0.00 C ATOM 818 C ILE A 54 4.486 -2.415 3.085 1.00 0.00 C ATOM 819 O ILE A 54 3.834 -3.411 3.399 1.00 0.00 O ATOM 820 CB ILE A 54 3.108 -1.025 1.537 1.00 0.00 C ATOM 821 CG1 ILE A 54 2.847 -0.692 0.067 1.00 0.00 C ATOM 822 CG2 ILE A 54 3.168 0.246 2.371 1.00 0.00 C ATOM 823 CD1 ILE A 54 1.437 -0.218 -0.205 1.00 0.00 C ATOM 0 H ILE A 54 4.029 -3.729 0.897 1.00 0.00 H new ATOM 0 HA ILE A 54 5.261 -1.150 1.530 1.00 0.00 H new ATOM 0 HB ILE A 54 2.284 -1.638 1.903 1.00 0.00 H new ATOM 0 HG12 ILE A 54 3.548 0.079 -0.252 1.00 0.00 H new ATOM 0 HG13 ILE A 54 3.047 -1.576 -0.538 1.00 0.00 H new ATOM 0 HG21 ILE A 54 2.236 0.799 2.259 1.00 0.00 H new ATOM 0 HG22 ILE A 54 3.312 -0.013 3.420 1.00 0.00 H new ATOM 0 HG23 ILE A 54 4.000 0.864 2.033 1.00 0.00 H new ATOM 0 HD11 ILE A 54 1.325 -0.000 -1.267 1.00 0.00 H new ATOM 0 HD12 ILE A 54 0.730 -0.996 0.083 1.00 0.00 H new ATOM 0 HD13 ILE A 54 1.239 0.685 0.373 1.00 0.00 H new ATOM 835 N PRO A 55 5.295 -1.788 3.952 1.00 0.00 N ATOM 836 CA PRO A 55 5.468 -2.234 5.338 1.00 0.00 C ATOM 837 C PRO A 55 4.219 -1.999 6.182 1.00 0.00 C ATOM 838 O PRO A 55 3.599 -0.938 6.109 1.00 0.00 O ATOM 839 CB PRO A 55 6.626 -1.372 5.846 1.00 0.00 C ATOM 840 CG PRO A 55 6.588 -0.148 4.997 1.00 0.00 C ATOM 841 CD PRO A 55 6.103 -0.596 3.646 1.00 0.00 C ATOM 0 HA PRO A 55 5.657 -3.306 5.401 1.00 0.00 H new ATOM 0 HB2 PRO A 55 6.503 -1.126 6.901 1.00 0.00 H new ATOM 0 HB3 PRO A 55 7.579 -1.892 5.749 1.00 0.00 H new ATOM 0 HG2 PRO A 55 5.921 0.601 5.422 1.00 0.00 H new ATOM 0 HG3 PRO A 55 7.575 0.308 4.926 1.00 0.00 H new ATOM 0 HD2 PRO A 55 5.510 0.176 3.155 1.00 0.00 H new ATOM 0 HD3 PRO A 55 6.932 -0.833 2.980 1.00 0.00 H new ATOM 849 N SER A 56 3.856 -2.996 6.983 1.00 0.00 N ATOM 850 CA SER A 56 2.680 -2.899 7.839 1.00 0.00 C ATOM 851 C SER A 56 3.026 -2.229 9.165 1.00 0.00 C ATOM 852 O SER A 56 2.343 -2.425 10.169 1.00 0.00 O ATOM 853 CB SER A 56 2.093 -4.288 8.094 1.00 0.00 C ATOM 854 OG SER A 56 1.073 -4.238 9.077 1.00 0.00 O ATOM 0 H SER A 56 4.360 -3.880 7.057 1.00 0.00 H new ATOM 0 HA SER A 56 1.938 -2.287 7.326 1.00 0.00 H new ATOM 0 HB2 SER A 56 1.688 -4.691 7.166 1.00 0.00 H new ATOM 0 HB3 SER A 56 2.882 -4.966 8.419 1.00 0.00 H new ATOM 0 HG SER A 56 1.397 -3.745 9.860 1.00 0.00 H new ATOM 860 N ASN A 57 4.093 -1.436 9.160 1.00 0.00 N ATOM 861 CA ASN A 57 4.532 -0.737 10.362 1.00 0.00 C ATOM 862 C ASN A 57 4.516 0.774 10.149 1.00 0.00 C ATOM 863 O ASN A 57 4.518 1.546 11.108 1.00 0.00 O ATOM 864 CB ASN A 57 5.938 -1.193 10.757 1.00 0.00 C ATOM 865 CG ASN A 57 6.127 -2.689 10.598 1.00 0.00 C ATOM 866 OD1 ASN A 57 5.318 -3.483 11.080 1.00 0.00 O ATOM 867 ND2 ASN A 57 7.200 -3.081 9.920 1.00 0.00 N ATOM 0 H ASN A 57 4.669 -1.262 8.337 1.00 0.00 H new ATOM 0 HA ASN A 57 3.839 -0.980 11.167 1.00 0.00 H new ATOM 0 HB2 ASN A 57 6.672 -0.670 10.144 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.130 -0.913 11.793 1.00 0.00 H new ATOM 0 HD21 ASN A 57 7.380 -4.075 9.781 1.00 0.00 H new ATOM 0 HD22 ASN A 57 7.843 -2.388 9.538 1.00 0.00 H new ATOM 874 N TYR A 58 4.499 1.187 8.887 1.00 0.00 N ATOM 875 CA TYR A 58 4.484 2.605 8.548 1.00 0.00 C ATOM 876 C TYR A 58 3.068 3.074 8.226 1.00 0.00 C ATOM 877 O TYR A 58 2.832 4.259 7.993 1.00 0.00 O ATOM 878 CB TYR A 58 5.406 2.876 7.357 1.00 0.00 C ATOM 879 CG TYR A 58 6.835 3.172 7.753 1.00 0.00 C ATOM 880 CD1 TYR A 58 7.759 2.147 7.912 1.00 0.00 C ATOM 881 CD2 TYR A 58 7.261 4.478 7.966 1.00 0.00 C ATOM 882 CE1 TYR A 58 9.065 2.413 8.274 1.00 0.00 C ATOM 883 CE2 TYR A 58 8.566 4.753 8.327 1.00 0.00 C ATOM 884 CZ TYR A 58 9.464 3.718 8.480 1.00 0.00 C ATOM 885 OH TYR A 58 10.765 3.987 8.839 1.00 0.00 O ATOM 0 H TYR A 58 4.495 0.561 8.082 1.00 0.00 H new ATOM 0 HA TYR A 58 4.844 3.163 9.413 1.00 0.00 H new ATOM 0 HB2 TYR A 58 5.393 2.011 6.694 1.00 0.00 H new ATOM 0 HB3 TYR A 58 5.013 3.719 6.789 1.00 0.00 H new ATOM 0 HD1 TYR A 58 7.451 1.125 7.750 1.00 0.00 H new ATOM 0 HD2 TYR A 58 6.560 5.291 7.847 1.00 0.00 H new ATOM 0 HE1 TYR A 58 9.770 1.604 8.395 1.00 0.00 H new ATOM 0 HE2 TYR A 58 8.881 5.773 8.488 1.00 0.00 H new ATOM 0 HH TYR A 58 10.882 4.954 8.944 1.00 0.00 H new ATOM 895 N VAL A 59 2.129 2.134 8.216 1.00 0.00 N ATOM 896 CA VAL A 59 0.735 2.448 7.925 1.00 0.00 C ATOM 897 C VAL A 59 -0.183 1.958 9.039 1.00 0.00 C ATOM 898 O VAL A 59 0.231 1.187 9.904 1.00 0.00 O ATOM 899 CB VAL A 59 0.285 1.823 6.592 1.00 0.00 C ATOM 900 CG1 VAL A 59 1.278 2.149 5.486 1.00 0.00 C ATOM 901 CG2 VAL A 59 0.116 0.318 6.740 1.00 0.00 C ATOM 0 H VAL A 59 2.308 1.148 8.406 1.00 0.00 H new ATOM 0 HA VAL A 59 0.664 3.533 7.851 1.00 0.00 H new ATOM 0 HB VAL A 59 -0.680 2.250 6.319 1.00 0.00 H new ATOM 0 HG11 VAL A 59 0.943 1.699 4.552 1.00 0.00 H new ATOM 0 HG12 VAL A 59 1.345 3.230 5.364 1.00 0.00 H new ATOM 0 HG13 VAL A 59 2.259 1.752 5.749 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -0.202 -0.108 5.788 1.00 0.00 H new ATOM 0 HG22 VAL A 59 1.065 -0.127 7.037 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -0.636 0.109 7.501 1.00 0.00 H new ATOM 911 N ALA A 60 -1.432 2.412 9.012 1.00 0.00 N ATOM 912 CA ALA A 60 -2.410 2.018 10.018 1.00 0.00 C ATOM 913 C ALA A 60 -3.816 1.971 9.428 1.00 0.00 C ATOM 914 O ALA A 60 -4.140 2.728 8.514 1.00 0.00 O ATOM 915 CB ALA A 60 -2.364 2.973 11.202 1.00 0.00 C ATOM 0 H ALA A 60 -1.790 3.053 8.304 1.00 0.00 H new ATOM 0 HA ALA A 60 -2.155 1.016 10.364 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -3.100 2.666 11.945 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -1.369 2.954 11.647 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -2.590 3.984 10.863 1.00 0.00 H new ATOM 921 N GLU A 61 -4.645 1.078 9.958 1.00 0.00 N ATOM 922 CA GLU A 61 -6.016 0.933 9.482 1.00 0.00 C ATOM 923 C GLU A 61 -6.802 2.225 9.685 1.00 0.00 C ATOM 924 O GLU A 61 -7.023 2.657 10.816 1.00 0.00 O ATOM 925 CB GLU A 61 -6.712 -0.221 10.208 1.00 0.00 C ATOM 926 CG GLU A 61 -8.093 -0.539 9.660 1.00 0.00 C ATOM 927 CD GLU A 61 -9.003 -1.165 10.699 1.00 0.00 C ATOM 928 OE1 GLU A 61 -9.364 -0.466 11.669 1.00 0.00 O ATOM 929 OE2 GLU A 61 -9.353 -2.354 10.543 1.00 0.00 O ATOM 0 H GLU A 61 -4.392 0.445 10.716 1.00 0.00 H new ATOM 0 HA GLU A 61 -5.982 0.713 8.415 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -6.088 -1.112 10.138 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -6.798 0.026 11.266 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -8.551 0.377 9.286 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -7.996 -1.217 8.812 1.00 0.00 H new ATOM 936 N GLN A 62 -7.221 2.835 8.581 1.00 0.00 N ATOM 937 CA GLN A 62 -7.981 4.078 8.638 1.00 0.00 C ATOM 938 C GLN A 62 -9.406 3.823 9.120 1.00 0.00 C ATOM 939 O GLN A 62 -10.064 2.883 8.674 1.00 0.00 O ATOM 940 CB GLN A 62 -8.007 4.748 7.264 1.00 0.00 C ATOM 941 CG GLN A 62 -6.770 5.581 6.969 1.00 0.00 C ATOM 942 CD GLN A 62 -6.899 7.011 7.457 1.00 0.00 C ATOM 943 OE1 GLN A 62 -7.533 7.845 6.809 1.00 0.00 O ATOM 944 NE2 GLN A 62 -6.298 7.302 8.604 1.00 0.00 N ATOM 0 H GLN A 62 -7.047 2.489 7.637 1.00 0.00 H new ATOM 0 HA GLN A 62 -7.490 4.743 9.349 1.00 0.00 H new ATOM 0 HB2 GLN A 62 -8.109 3.981 6.497 1.00 0.00 H new ATOM 0 HB3 GLN A 62 -8.889 5.386 7.197 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -5.903 5.117 7.440 1.00 0.00 H new ATOM 0 HG3 GLN A 62 -6.586 5.583 5.895 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -5.783 6.580 9.108 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -6.351 8.248 8.982 1.00 0.00 H new ATOM 953 N SER A 63 -9.876 4.667 10.033 1.00 0.00 N ATOM 954 CA SER A 63 -11.222 4.530 10.579 1.00 0.00 C ATOM 955 C SER A 63 -11.829 5.898 10.875 1.00 0.00 C ATOM 956 O SER A 63 -11.122 6.841 11.227 1.00 0.00 O ATOM 957 CB SER A 63 -11.195 3.684 11.853 1.00 0.00 C ATOM 958 OG SER A 63 -10.920 2.326 11.558 1.00 0.00 O ATOM 0 H SER A 63 -9.345 5.452 10.410 1.00 0.00 H new ATOM 0 HA SER A 63 -11.841 4.031 9.834 1.00 0.00 H new ATOM 0 HB2 SER A 63 -10.438 4.072 12.535 1.00 0.00 H new ATOM 0 HB3 SER A 63 -12.154 3.761 12.365 1.00 0.00 H new ATOM 0 HG SER A 63 -10.907 1.807 12.389 1.00 0.00 H new ATOM 964 N GLY A 64 -13.147 5.997 10.730 1.00 0.00 N ATOM 965 CA GLY A 64 -13.829 7.253 10.985 1.00 0.00 C ATOM 966 C GLY A 64 -15.337 7.099 11.010 1.00 0.00 C ATOM 967 O GLY A 64 -16.023 7.342 10.017 1.00 0.00 O ATOM 0 H GLY A 64 -13.754 5.230 10.441 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -13.492 7.659 11.939 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -13.553 7.975 10.217 1.00 0.00 H new ATOM 971 N PRO A 65 -15.875 6.684 12.166 1.00 0.00 N ATOM 972 CA PRO A 65 -17.316 6.487 12.344 1.00 0.00 C ATOM 973 C PRO A 65 -18.085 7.804 12.345 1.00 0.00 C ATOM 974 O PRO A 65 -17.836 8.678 13.176 1.00 0.00 O ATOM 975 CB PRO A 65 -17.416 5.808 13.712 1.00 0.00 C ATOM 976 CG PRO A 65 -16.187 6.235 14.437 1.00 0.00 C ATOM 977 CD PRO A 65 -15.116 6.375 13.390 1.00 0.00 C ATOM 0 HA PRO A 65 -17.751 5.905 11.532 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -18.316 6.117 14.243 1.00 0.00 H new ATOM 0 HB3 PRO A 65 -17.461 4.723 13.613 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -16.349 7.179 14.958 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -15.903 5.500 15.190 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -14.413 7.170 13.638 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -14.536 5.458 13.283 1.00 0.00 H new ATOM 985 N SER A 66 -19.020 7.940 11.411 1.00 0.00 N ATOM 986 CA SER A 66 -19.823 9.152 11.303 1.00 0.00 C ATOM 987 C SER A 66 -20.971 9.135 12.308 1.00 0.00 C ATOM 988 O SER A 66 -21.438 8.072 12.715 1.00 0.00 O ATOM 989 CB SER A 66 -20.375 9.299 9.884 1.00 0.00 C ATOM 990 OG SER A 66 -19.419 9.894 9.023 1.00 0.00 O ATOM 0 H SER A 66 -19.240 7.225 10.717 1.00 0.00 H new ATOM 0 HA SER A 66 -19.181 10.004 11.526 1.00 0.00 H new ATOM 0 HB2 SER A 66 -20.657 8.320 9.497 1.00 0.00 H new ATOM 0 HB3 SER A 66 -21.279 9.907 9.904 1.00 0.00 H new ATOM 0 HG SER A 66 -19.796 9.975 8.122 1.00 0.00 H new ATOM 996 N SER A 67 -21.420 10.322 12.704 1.00 0.00 N ATOM 997 CA SER A 67 -22.510 10.445 13.665 1.00 0.00 C ATOM 998 C SER A 67 -23.852 10.145 13.004 1.00 0.00 C ATOM 999 O SER A 67 -24.695 9.451 13.571 1.00 0.00 O ATOM 1000 CB SER A 67 -22.529 11.849 14.270 1.00 0.00 C ATOM 1001 OG SER A 67 -23.370 11.902 15.410 1.00 0.00 O ATOM 0 H SER A 67 -21.046 11.212 12.374 1.00 0.00 H new ATOM 0 HA SER A 67 -22.345 9.718 14.460 1.00 0.00 H new ATOM 0 HB2 SER A 67 -21.517 12.143 14.547 1.00 0.00 H new ATOM 0 HB3 SER A 67 -22.876 12.565 13.525 1.00 0.00 H new ATOM 0 HG SER A 67 -23.364 12.810 15.779 1.00 0.00 H new ATOM 1007 N GLY A 68 -24.044 10.675 11.799 1.00 0.00 N ATOM 1008 CA GLY A 68 -25.285 10.455 11.080 1.00 0.00 C ATOM 1009 C GLY A 68 -26.180 11.678 11.081 1.00 0.00 C ATOM 1010 O GLY A 68 -27.052 11.817 10.224 1.00 0.00 O ATOM 0 H GLY A 68 -23.362 11.253 11.308 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -25.060 10.174 10.051 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -25.819 9.618 11.530 1.00 0.00 H new TER 1014 GLY A 68