USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 495 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 2 ASN : amide:sc= -0.0309 X(o=-0.031,f=-0.0099) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 36:sc= -0.0576 USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 18 SER OG : rot 180:sc= -0.111 USER MOD Single : A 20 ASN : amide:sc= -0.122 K(o=-0.12,f=-12!) USER MOD Single : A 22 GLN :FLIP amide:sc= -0.164 F(o=-0.89,f=-0.16) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot -169:sc= 2.3 USER MOD Single : A 45 SER OG : rot 33:sc= 0.073 USER MOD Single : A 47 THR OG1 : rot -132:sc= -3.87! USER MOD Single : A 54 THR OG1 : rot 180:sc=-0.00336 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl 175:sc= -1.11 (180deg=-1.19) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 TYR OH : rot -130:sc= -2.27! USER MOD ----------------------------------------------------------------- ATOM 8 N ASN A 2 9.068 7.563 -6.375 1.00 0.45 N ATOM 9 CA ASN A 2 9.545 6.268 -6.829 1.00 0.32 C ATOM 10 C ASN A 2 8.679 5.154 -6.280 1.00 0.22 C ATOM 11 O ASN A 2 8.232 5.204 -5.131 1.00 0.22 O ATOM 12 CB ASN A 2 11.006 6.040 -6.433 1.00 0.41 C ATOM 13 CG ASN A 2 11.309 6.440 -5.000 1.00 1.21 C ATOM 14 OD1 ASN A 2 11.630 7.595 -4.728 1.00 2.00 O ATOM 15 ND2 ASN A 2 11.225 5.491 -4.077 1.00 1.83 N ATOM 0 HA ASN A 2 9.482 6.260 -7.917 1.00 0.32 H new ATOM 0 HB2 ASN A 2 11.252 4.987 -6.569 1.00 0.41 H new ATOM 0 HB3 ASN A 2 11.650 6.607 -7.105 1.00 0.41 H new ATOM 0 HD21 ASN A 2 11.430 5.708 -3.102 1.00 1.83 H new ATOM 0 HD22 ASN A 2 10.955 4.544 -4.342 1.00 1.83 H new ATOM 22 N ALA A 3 8.436 4.156 -7.112 1.00 0.18 N ATOM 23 CA ALA A 3 7.598 3.035 -6.724 1.00 0.14 C ATOM 24 C ALA A 3 8.391 2.072 -5.857 1.00 0.15 C ATOM 25 O ALA A 3 9.292 1.381 -6.327 1.00 0.24 O ATOM 26 CB ALA A 3 7.026 2.339 -7.951 1.00 0.17 C ATOM 0 H ALA A 3 8.807 4.099 -8.060 1.00 0.18 H new ATOM 0 HA ALA A 3 6.756 3.407 -6.139 1.00 0.14 H new ATOM 0 HB1 ALA A 3 6.402 1.503 -7.637 1.00 0.17 H new ATOM 0 HB2 ALA A 3 6.425 3.046 -8.523 1.00 0.17 H new ATOM 0 HB3 ALA A 3 7.841 1.970 -8.573 1.00 0.17 H new ATOM 32 N ILE A 4 8.038 2.040 -4.586 1.00 0.10 N ATOM 33 CA ILE A 4 8.802 1.325 -3.578 1.00 0.10 C ATOM 34 C ILE A 4 8.346 -0.125 -3.451 1.00 0.09 C ATOM 35 O ILE A 4 9.034 -0.954 -2.854 1.00 0.11 O ATOM 36 CB ILE A 4 8.663 2.014 -2.209 1.00 0.11 C ATOM 37 CG1 ILE A 4 7.230 1.893 -1.687 1.00 0.12 C ATOM 38 CG2 ILE A 4 9.072 3.473 -2.319 1.00 0.14 C ATOM 39 CD1 ILE A 4 7.027 2.463 -0.301 1.00 0.15 C ATOM 0 H ILE A 4 7.210 2.511 -4.221 1.00 0.10 H new ATOM 0 HA ILE A 4 9.845 1.337 -3.896 1.00 0.10 H new ATOM 0 HB ILE A 4 9.324 1.518 -1.498 1.00 0.11 H new ATOM 0 HG12 ILE A 4 6.559 2.401 -2.379 1.00 0.12 H new ATOM 0 HG13 ILE A 4 6.945 0.841 -1.681 1.00 0.12 H new ATOM 0 HG21 ILE A 4 8.971 3.954 -1.346 1.00 0.14 H new ATOM 0 HG22 ILE A 4 10.109 3.536 -2.649 1.00 0.14 H new ATOM 0 HG23 ILE A 4 8.430 3.977 -3.041 1.00 0.14 H new ATOM 0 HD11 ILE A 4 5.985 2.338 -0.005 1.00 0.15 H new ATOM 0 HD12 ILE A 4 7.671 1.939 0.406 1.00 0.15 H new ATOM 0 HD13 ILE A 4 7.278 3.524 -0.303 1.00 0.15 H new ATOM 51 N GLY A 5 7.186 -0.422 -4.007 1.00 0.09 N ATOM 52 CA GLY A 5 6.658 -1.766 -3.949 1.00 0.09 C ATOM 53 C GLY A 5 5.507 -1.946 -4.898 1.00 0.08 C ATOM 54 O GLY A 5 5.100 -0.997 -5.565 1.00 0.10 O ATOM 0 H GLY A 5 6.596 0.248 -4.501 1.00 0.09 H new ATOM 0 HA2 GLY A 5 7.446 -2.479 -4.192 1.00 0.09 H new ATOM 0 HA3 GLY A 5 6.331 -1.986 -2.933 1.00 0.09 H new ATOM 58 N PHE A 6 4.986 -3.156 -4.968 1.00 0.08 N ATOM 59 CA PHE A 6 3.937 -3.478 -5.916 1.00 0.08 C ATOM 60 C PHE A 6 2.952 -4.462 -5.307 1.00 0.09 C ATOM 61 O PHE A 6 3.309 -5.262 -4.444 1.00 0.10 O ATOM 62 CB PHE A 6 4.549 -4.058 -7.188 1.00 0.09 C ATOM 63 CG PHE A 6 5.431 -3.082 -7.915 1.00 0.11 C ATOM 64 CD1 PHE A 6 4.924 -2.232 -8.897 1.00 0.15 C ATOM 65 CD2 PHE A 6 6.780 -3.026 -7.621 1.00 0.13 C ATOM 66 CE1 PHE A 6 5.755 -1.353 -9.563 1.00 0.18 C ATOM 67 CE2 PHE A 6 7.614 -2.149 -8.285 1.00 0.16 C ATOM 68 CZ PHE A 6 7.021 -1.238 -9.258 1.00 0.20 C ATOM 0 H PHE A 6 5.274 -3.936 -4.377 1.00 0.08 H new ATOM 0 HA PHE A 6 3.397 -2.565 -6.167 1.00 0.08 H new ATOM 0 HB2 PHE A 6 5.130 -4.944 -6.933 1.00 0.09 H new ATOM 0 HB3 PHE A 6 3.749 -4.382 -7.854 1.00 0.09 H new ATOM 0 HD1 PHE A 6 3.872 -2.261 -9.139 1.00 0.15 H new ATOM 0 HD2 PHE A 6 7.187 -3.677 -6.862 1.00 0.13 H new ATOM 0 HE1 PHE A 6 5.348 -0.744 -10.357 1.00 0.18 H new ATOM 0 HE2 PHE A 6 8.676 -2.138 -8.090 1.00 0.16 H new ATOM 0 HZ PHE A 6 7.624 -0.473 -9.724 1.00 0.20 H new ATOM 78 N ILE A 7 1.712 -4.388 -5.751 1.00 0.09 N ATOM 79 CA ILE A 7 0.661 -5.253 -5.226 1.00 0.09 C ATOM 80 C ILE A 7 0.749 -6.642 -5.839 1.00 0.11 C ATOM 81 O ILE A 7 0.676 -6.794 -7.054 1.00 0.14 O ATOM 82 CB ILE A 7 -0.742 -4.696 -5.520 1.00 0.10 C ATOM 83 CG1 ILE A 7 -0.823 -3.200 -5.202 1.00 0.11 C ATOM 84 CG2 ILE A 7 -1.791 -5.473 -4.732 1.00 0.10 C ATOM 85 CD1 ILE A 7 -0.552 -2.846 -3.762 1.00 0.11 C ATOM 0 H ILE A 7 1.403 -3.739 -6.474 1.00 0.09 H new ATOM 0 HA ILE A 7 0.812 -5.300 -4.148 1.00 0.09 H new ATOM 0 HB ILE A 7 -0.941 -4.818 -6.585 1.00 0.10 H new ATOM 0 HG12 ILE A 7 -0.110 -2.669 -5.833 1.00 0.11 H new ATOM 0 HG13 ILE A 7 -1.816 -2.839 -5.470 1.00 0.11 H new ATOM 0 HG21 ILE A 7 -2.781 -5.070 -4.948 1.00 0.10 H new ATOM 0 HG22 ILE A 7 -1.757 -6.524 -5.019 1.00 0.10 H new ATOM 0 HG23 ILE A 7 -1.587 -5.381 -3.665 1.00 0.10 H new ATOM 0 HD11 ILE A 7 -0.631 -1.767 -3.631 1.00 0.11 H new ATOM 0 HD12 ILE A 7 -1.280 -3.344 -3.122 1.00 0.11 H new ATOM 0 HD13 ILE A 7 0.452 -3.171 -3.490 1.00 0.11 H new ATOM 97 N THR A 8 0.891 -7.650 -5.001 1.00 0.12 N ATOM 98 CA THR A 8 0.967 -9.024 -5.477 1.00 0.15 C ATOM 99 C THR A 8 -0.233 -9.825 -4.998 1.00 0.16 C ATOM 100 O THR A 8 -0.587 -10.857 -5.575 1.00 0.20 O ATOM 101 CB THR A 8 2.268 -9.680 -5.002 1.00 0.16 C ATOM 102 OG1 THR A 8 2.350 -9.600 -3.573 1.00 0.17 O ATOM 103 CG2 THR A 8 3.464 -8.976 -5.621 1.00 0.17 C ATOM 0 H THR A 8 0.956 -7.548 -3.988 1.00 0.12 H new ATOM 0 HA THR A 8 0.959 -9.011 -6.567 1.00 0.15 H new ATOM 0 HB THR A 8 2.273 -10.725 -5.311 1.00 0.16 H new ATOM 0 HG1 THR A 8 3.181 -10.021 -3.269 1.00 0.17 H new ATOM 0 HG21 THR A 8 4.383 -9.450 -5.277 1.00 0.17 H new ATOM 0 HG22 THR A 8 3.405 -9.045 -6.707 1.00 0.17 H new ATOM 0 HG23 THR A 8 3.463 -7.927 -5.323 1.00 0.17 H new ATOM 111 N LYS A 9 -0.849 -9.341 -3.936 1.00 0.15 N ATOM 112 CA LYS A 9 -2.098 -9.890 -3.451 1.00 0.17 C ATOM 113 C LYS A 9 -2.977 -8.745 -2.989 1.00 0.14 C ATOM 114 O LYS A 9 -2.473 -7.740 -2.496 1.00 0.17 O ATOM 115 CB LYS A 9 -1.865 -10.873 -2.306 1.00 0.22 C ATOM 116 CG LYS A 9 -3.105 -11.674 -1.941 1.00 0.33 C ATOM 117 CD LYS A 9 -2.805 -12.758 -0.920 1.00 1.11 C ATOM 118 CE LYS A 9 -2.305 -12.178 0.393 1.00 1.47 C ATOM 119 NZ LYS A 9 -1.862 -13.231 1.341 1.00 2.36 N ATOM 0 H LYS A 9 -0.497 -8.557 -3.387 1.00 0.15 H new ATOM 0 HA LYS A 9 -2.585 -10.439 -4.257 1.00 0.17 H new ATOM 0 HB2 LYS A 9 -1.065 -11.560 -2.583 1.00 0.22 H new ATOM 0 HB3 LYS A 9 -1.524 -10.324 -1.428 1.00 0.22 H new ATOM 0 HG2 LYS A 9 -3.866 -11.002 -1.543 1.00 0.33 H new ATOM 0 HG3 LYS A 9 -3.520 -12.129 -2.840 1.00 0.33 H new ATOM 0 HD2 LYS A 9 -3.706 -13.344 -0.738 1.00 1.11 H new ATOM 0 HD3 LYS A 9 -2.057 -13.440 -1.324 1.00 1.11 H new ATOM 0 HE2 LYS A 9 -1.476 -11.498 0.195 1.00 1.47 H new ATOM 0 HE3 LYS A 9 -3.098 -11.588 0.853 1.00 1.47 H new ATOM 0 HZ1 LYS A 9 -1.530 -12.788 2.221 1.00 2.36 H new ATOM 0 HZ2 LYS A 9 -2.658 -13.866 1.552 1.00 2.36 H new ATOM 0 HZ3 LYS A 9 -1.087 -13.778 0.915 1.00 2.36 H new ATOM 133 N LEU A 10 -4.272 -8.877 -3.170 1.00 0.13 N ATOM 134 CA LEU A 10 -5.193 -7.820 -2.811 1.00 0.13 C ATOM 135 C LEU A 10 -6.582 -8.379 -2.569 1.00 0.13 C ATOM 136 O LEU A 10 -7.004 -9.328 -3.232 1.00 0.17 O ATOM 137 CB LEU A 10 -5.214 -6.762 -3.912 1.00 0.13 C ATOM 138 CG LEU A 10 -6.228 -5.640 -3.734 1.00 0.16 C ATOM 139 CD1 LEU A 10 -5.640 -4.331 -4.217 1.00 0.20 C ATOM 140 CD2 LEU A 10 -7.507 -5.951 -4.496 1.00 0.18 C ATOM 0 H LEU A 10 -4.713 -9.708 -3.565 1.00 0.13 H new ATOM 0 HA LEU A 10 -4.857 -7.355 -1.884 1.00 0.13 H new ATOM 0 HB2 LEU A 10 -4.220 -6.320 -3.984 1.00 0.13 H new ATOM 0 HB3 LEU A 10 -5.412 -7.258 -4.862 1.00 0.13 H new ATOM 0 HG LEU A 10 -6.469 -5.553 -2.675 1.00 0.16 H new ATOM 0 HD11 LEU A 10 -6.371 -3.533 -4.086 1.00 0.20 H new ATOM 0 HD12 LEU A 10 -4.744 -4.100 -3.641 1.00 0.20 H new ATOM 0 HD13 LEU A 10 -5.381 -4.416 -5.272 1.00 0.20 H new ATOM 0 HD21 LEU A 10 -8.220 -5.138 -4.357 1.00 0.18 H new ATOM 0 HD22 LEU A 10 -7.281 -6.059 -5.557 1.00 0.18 H new ATOM 0 HD23 LEU A 10 -7.938 -6.879 -4.121 1.00 0.18 H new ATOM 152 N ASP A 11 -7.281 -7.792 -1.617 1.00 0.14 N ATOM 153 CA ASP A 11 -8.611 -8.252 -1.254 1.00 0.16 C ATOM 154 C ASP A 11 -9.447 -7.104 -0.704 1.00 0.16 C ATOM 155 O ASP A 11 -8.916 -6.185 -0.077 1.00 0.19 O ATOM 156 CB ASP A 11 -8.501 -9.340 -0.189 1.00 0.25 C ATOM 157 CG ASP A 11 -9.726 -10.231 -0.116 1.00 1.08 C ATOM 158 OD1 ASP A 11 -9.720 -11.311 -0.743 1.00 1.94 O ATOM 159 OD2 ASP A 11 -10.706 -9.849 0.558 1.00 1.41 O ATOM 0 H ASP A 11 -6.950 -6.992 -1.078 1.00 0.14 H new ATOM 0 HA ASP A 11 -9.095 -8.647 -2.147 1.00 0.16 H new ATOM 0 HB2 ASP A 11 -7.625 -9.954 -0.396 1.00 0.25 H new ATOM 0 HB3 ASP A 11 -8.341 -8.873 0.783 1.00 0.25 H new ATOM 164 N GLY A 12 -10.748 -7.163 -0.936 1.00 0.23 N ATOM 165 CA GLY A 12 -11.658 -6.205 -0.342 1.00 0.23 C ATOM 166 C GLY A 12 -11.607 -4.837 -0.995 1.00 0.20 C ATOM 167 O GLY A 12 -11.275 -4.716 -2.177 1.00 0.27 O ATOM 0 H GLY A 12 -11.194 -7.862 -1.530 1.00 0.23 H new ATOM 0 HA2 GLY A 12 -12.675 -6.593 -0.408 1.00 0.23 H new ATOM 0 HA3 GLY A 12 -11.424 -6.102 0.718 1.00 0.23 H new ATOM 171 N SER A 13 -11.934 -3.812 -0.219 1.00 0.18 N ATOM 172 CA SER A 13 -11.974 -2.446 -0.719 1.00 0.18 C ATOM 173 C SER A 13 -10.741 -1.683 -0.246 1.00 0.15 C ATOM 174 O SER A 13 -10.511 -1.548 0.961 1.00 0.19 O ATOM 175 CB SER A 13 -13.243 -1.741 -0.232 1.00 0.23 C ATOM 176 OG SER A 13 -13.465 -0.528 -0.933 1.00 1.16 O ATOM 0 H SER A 13 -12.177 -3.903 0.767 1.00 0.18 H new ATOM 0 HA SER A 13 -11.982 -2.471 -1.809 1.00 0.18 H new ATOM 0 HB2 SER A 13 -14.101 -2.401 -0.364 1.00 0.23 H new ATOM 0 HB3 SER A 13 -13.160 -1.536 0.835 1.00 0.23 H new ATOM 0 HG SER A 13 -14.283 -0.103 -0.600 1.00 1.16 H new ATOM 182 N VAL A 14 -9.948 -1.195 -1.194 1.00 0.13 N ATOM 183 CA VAL A 14 -8.689 -0.540 -0.865 1.00 0.12 C ATOM 184 C VAL A 14 -8.488 0.747 -1.671 1.00 0.11 C ATOM 185 O VAL A 14 -9.014 0.908 -2.774 1.00 0.13 O ATOM 186 CB VAL A 14 -7.479 -1.468 -1.086 1.00 0.16 C ATOM 187 CG1 VAL A 14 -7.728 -2.838 -0.472 1.00 0.19 C ATOM 188 CG2 VAL A 14 -7.156 -1.581 -2.560 1.00 0.20 C ATOM 0 H VAL A 14 -10.154 -1.241 -2.192 1.00 0.13 H new ATOM 0 HA VAL A 14 -8.751 -0.290 0.194 1.00 0.12 H new ATOM 0 HB VAL A 14 -6.616 -1.031 -0.585 1.00 0.16 H new ATOM 0 HG11 VAL A 14 -6.860 -3.476 -0.641 1.00 0.19 H new ATOM 0 HG12 VAL A 14 -7.897 -2.731 0.600 1.00 0.19 H new ATOM 0 HG13 VAL A 14 -8.606 -3.290 -0.934 1.00 0.19 H new ATOM 0 HG21 VAL A 14 -6.299 -2.240 -2.695 1.00 0.20 H new ATOM 0 HG22 VAL A 14 -8.016 -1.990 -3.091 1.00 0.20 H new ATOM 0 HG23 VAL A 14 -6.921 -0.594 -2.958 1.00 0.20 H new ATOM 198 N THR A 15 -7.725 1.652 -1.090 1.00 0.10 N ATOM 199 CA THR A 15 -7.445 2.961 -1.667 1.00 0.10 C ATOM 200 C THR A 15 -6.072 3.434 -1.209 1.00 0.10 C ATOM 201 O THR A 15 -5.548 2.921 -0.228 1.00 0.10 O ATOM 202 CB THR A 15 -8.505 3.995 -1.233 1.00 0.13 C ATOM 203 OG1 THR A 15 -9.322 3.450 -0.187 1.00 0.17 O ATOM 204 CG2 THR A 15 -9.379 4.409 -2.404 1.00 0.17 C ATOM 0 H THR A 15 -7.273 1.500 -0.189 1.00 0.10 H new ATOM 0 HA THR A 15 -7.470 2.869 -2.753 1.00 0.10 H new ATOM 0 HB THR A 15 -7.984 4.879 -0.865 1.00 0.13 H new ATOM 0 HG1 THR A 15 -8.774 2.882 0.394 1.00 0.17 H new ATOM 0 HG21 THR A 15 -10.116 5.138 -2.068 1.00 0.17 H new ATOM 0 HG22 THR A 15 -8.758 4.853 -3.182 1.00 0.17 H new ATOM 0 HG23 THR A 15 -9.891 3.533 -2.804 1.00 0.17 H new ATOM 212 N VAL A 16 -5.466 4.373 -1.922 1.00 0.10 N ATOM 213 CA VAL A 16 -4.224 4.964 -1.447 1.00 0.11 C ATOM 214 C VAL A 16 -4.256 6.482 -1.580 1.00 0.11 C ATOM 215 O VAL A 16 -4.726 7.026 -2.577 1.00 0.12 O ATOM 216 CB VAL A 16 -2.978 4.381 -2.158 1.00 0.12 C ATOM 217 CG1 VAL A 16 -2.638 5.125 -3.430 1.00 0.12 C ATOM 218 CG2 VAL A 16 -1.780 4.364 -1.225 1.00 0.16 C ATOM 0 H VAL A 16 -5.805 4.736 -2.813 1.00 0.10 H new ATOM 0 HA VAL A 16 -4.139 4.706 -0.391 1.00 0.11 H new ATOM 0 HB VAL A 16 -3.228 3.357 -2.436 1.00 0.12 H new ATOM 0 HG11 VAL A 16 -1.757 4.677 -3.889 1.00 0.12 H new ATOM 0 HG12 VAL A 16 -3.478 5.066 -4.122 1.00 0.12 H new ATOM 0 HG13 VAL A 16 -2.433 6.170 -3.197 1.00 0.12 H new ATOM 0 HG21 VAL A 16 -0.918 3.950 -1.748 1.00 0.16 H new ATOM 0 HG22 VAL A 16 -1.555 5.381 -0.903 1.00 0.16 H new ATOM 0 HG23 VAL A 16 -2.006 3.749 -0.354 1.00 0.16 H new ATOM 228 N GLN A 17 -3.784 7.145 -0.544 1.00 0.12 N ATOM 229 CA GLN A 17 -3.707 8.593 -0.494 1.00 0.12 C ATOM 230 C GLN A 17 -2.277 9.035 -0.725 1.00 0.13 C ATOM 231 O GLN A 17 -1.452 8.938 0.175 1.00 0.13 O ATOM 232 CB GLN A 17 -4.165 9.081 0.880 1.00 0.14 C ATOM 233 CG GLN A 17 -5.438 9.895 0.848 1.00 0.21 C ATOM 234 CD GLN A 17 -5.869 10.355 2.226 1.00 0.29 C ATOM 235 OE1 GLN A 17 -5.042 10.567 3.115 1.00 0.50 O ATOM 236 NE2 GLN A 17 -7.166 10.509 2.414 1.00 0.51 N ATOM 0 H GLN A 17 -3.438 6.688 0.299 1.00 0.12 H new ATOM 0 HA GLN A 17 -4.350 9.013 -1.268 1.00 0.12 H new ATOM 0 HB2 GLN A 17 -4.313 8.219 1.530 1.00 0.14 H new ATOM 0 HB3 GLN A 17 -3.372 9.683 1.324 1.00 0.14 H new ATOM 0 HG2 GLN A 17 -5.293 10.765 0.207 1.00 0.21 H new ATOM 0 HG3 GLN A 17 -6.235 9.300 0.402 1.00 0.21 H new ATOM 0 HE21 GLN A 17 -7.817 10.323 1.652 1.00 0.51 H new ATOM 0 HE22 GLN A 17 -7.517 10.814 3.322 1.00 0.51 H new ATOM 245 N SER A 18 -1.976 9.524 -1.916 1.00 0.16 N ATOM 246 CA SER A 18 -0.612 9.934 -2.226 1.00 0.21 C ATOM 247 C SER A 18 -0.177 11.074 -1.307 1.00 0.24 C ATOM 248 O SER A 18 -0.973 11.563 -0.506 1.00 0.25 O ATOM 249 CB SER A 18 -0.483 10.344 -3.697 1.00 0.28 C ATOM 250 OG SER A 18 0.838 10.748 -4.020 1.00 1.25 O ATOM 0 H SER A 18 -2.645 9.647 -2.676 1.00 0.16 H new ATOM 0 HA SER A 18 0.047 9.082 -2.057 1.00 0.21 H new ATOM 0 HB2 SER A 18 -0.773 9.508 -4.334 1.00 0.28 H new ATOM 0 HB3 SER A 18 -1.174 11.160 -3.908 1.00 0.28 H new ATOM 0 HG SER A 18 0.881 11.000 -4.966 1.00 1.25 H new ATOM 256 N ILE A 19 1.061 11.510 -1.425 1.00 0.29 N ATOM 257 CA ILE A 19 1.602 12.501 -0.493 1.00 0.33 C ATOM 258 C ILE A 19 0.810 13.807 -0.528 1.00 0.40 C ATOM 259 O ILE A 19 0.675 14.497 0.484 1.00 0.59 O ATOM 260 CB ILE A 19 3.088 12.795 -0.749 1.00 0.37 C ATOM 261 CG1 ILE A 19 3.341 13.143 -2.215 1.00 0.44 C ATOM 262 CG2 ILE A 19 3.937 11.609 -0.329 1.00 0.37 C ATOM 263 CD1 ILE A 19 4.800 13.403 -2.521 1.00 0.53 C ATOM 0 H ILE A 19 1.713 11.202 -2.147 1.00 0.29 H new ATOM 0 HA ILE A 19 1.507 12.058 0.498 1.00 0.33 H new ATOM 0 HB ILE A 19 3.370 13.661 -0.149 1.00 0.37 H new ATOM 0 HG12 ILE A 19 2.984 12.326 -2.843 1.00 0.44 H new ATOM 0 HG13 ILE A 19 2.758 14.025 -2.478 1.00 0.44 H new ATOM 0 HG21 ILE A 19 4.988 11.830 -0.515 1.00 0.37 H new ATOM 0 HG22 ILE A 19 3.790 11.414 0.733 1.00 0.37 H new ATOM 0 HG23 ILE A 19 3.644 10.730 -0.903 1.00 0.37 H new ATOM 0 HD11 ILE A 19 4.913 13.645 -3.578 1.00 0.53 H new ATOM 0 HD12 ILE A 19 5.155 14.239 -1.918 1.00 0.53 H new ATOM 0 HD13 ILE A 19 5.385 12.513 -2.288 1.00 0.53 H new ATOM 275 N ASN A 20 0.264 14.120 -1.692 1.00 0.40 N ATOM 276 CA ASN A 20 -0.563 15.307 -1.868 1.00 0.46 C ATOM 277 C ASN A 20 -1.942 15.111 -1.234 1.00 0.40 C ATOM 278 O ASN A 20 -2.695 16.064 -1.039 1.00 0.49 O ATOM 279 CB ASN A 20 -0.699 15.636 -3.361 1.00 0.56 C ATOM 280 CG ASN A 20 -1.032 14.417 -4.205 1.00 0.95 C ATOM 281 OD1 ASN A 20 -1.675 13.477 -3.738 1.00 1.96 O ATOM 282 ND2 ASN A 20 -0.576 14.414 -5.448 1.00 0.83 N ATOM 0 H ASN A 20 0.380 13.563 -2.539 1.00 0.40 H new ATOM 0 HA ASN A 20 -0.078 16.144 -1.365 1.00 0.46 H new ATOM 0 HB2 ASN A 20 -1.477 16.387 -3.493 1.00 0.56 H new ATOM 0 HB3 ASN A 20 0.232 16.076 -3.718 1.00 0.56 H new ATOM 0 HD21 ASN A 20 -0.754 13.614 -6.055 1.00 0.83 H new ATOM 0 HD22 ASN A 20 -0.047 15.212 -5.799 1.00 0.83 H new ATOM 289 N GLY A 21 -2.264 13.865 -0.910 1.00 0.31 N ATOM 290 CA GLY A 21 -3.516 13.563 -0.245 1.00 0.29 C ATOM 291 C GLY A 21 -4.567 13.045 -1.198 1.00 0.27 C ATOM 292 O GLY A 21 -5.739 12.925 -0.840 1.00 0.32 O ATOM 0 H GLY A 21 -1.675 13.053 -1.098 1.00 0.31 H new ATOM 0 HA2 GLY A 21 -3.340 12.822 0.535 1.00 0.29 H new ATOM 0 HA3 GLY A 21 -3.888 14.461 0.248 1.00 0.29 H new ATOM 296 N GLN A 22 -4.147 12.745 -2.418 1.00 0.26 N ATOM 297 CA GLN A 22 -5.048 12.234 -3.433 1.00 0.25 C ATOM 298 C GLN A 22 -5.286 10.740 -3.257 1.00 0.19 C ATOM 299 O GLN A 22 -4.350 9.941 -3.301 1.00 0.18 O ATOM 300 CB GLN A 22 -4.489 12.519 -4.826 1.00 0.32 C ATOM 301 CG GLN A 22 -4.492 13.998 -5.191 1.00 0.48 C ATOM 302 CD GLN A 22 -5.882 14.610 -5.188 1.00 1.39 C ATOM 303 OE1 GLN A 22 -6.883 13.829 -5.563 1.00 2.21 O flip ATOM 304 NE2 GLN A 22 -6.051 15.784 -4.862 1.00 2.08 N flip ATOM 0 H GLN A 22 -3.181 12.849 -2.728 1.00 0.26 H new ATOM 0 HA GLN A 22 -6.005 12.743 -3.322 1.00 0.25 H new ATOM 0 HB2 GLN A 22 -3.468 12.141 -4.884 1.00 0.32 H new ATOM 0 HB3 GLN A 22 -5.075 11.970 -5.563 1.00 0.32 H new ATOM 0 HG2 GLN A 22 -3.861 14.541 -4.487 1.00 0.48 H new ATOM 0 HG3 GLN A 22 -4.049 14.123 -6.179 1.00 0.48 H new ATOM 0 HE21 GLN A 22 -5.254 16.354 -4.579 1.00 2.08 H new ATOM 0 HE22 GLN A 22 -6.988 16.187 -4.875 1.00 2.08 H new ATOM 313 N GLU A 23 -6.542 10.383 -3.050 1.00 0.21 N ATOM 314 CA GLU A 23 -6.945 8.995 -2.879 1.00 0.16 C ATOM 315 C GLU A 23 -7.264 8.358 -4.228 1.00 0.19 C ATOM 316 O GLU A 23 -8.154 8.818 -4.945 1.00 0.28 O ATOM 317 CB GLU A 23 -8.169 8.924 -1.957 1.00 0.19 C ATOM 318 CG GLU A 23 -8.892 7.598 -1.979 1.00 0.58 C ATOM 319 CD GLU A 23 -10.256 7.676 -1.326 1.00 0.78 C ATOM 320 OE1 GLU A 23 -11.227 8.071 -2.001 1.00 1.00 O ATOM 321 OE2 GLU A 23 -10.361 7.342 -0.127 1.00 0.97 O ATOM 0 H GLU A 23 -7.314 11.048 -2.995 1.00 0.21 H new ATOM 0 HA GLU A 23 -6.121 8.442 -2.427 1.00 0.16 H new ATOM 0 HB2 GLU A 23 -7.852 9.134 -0.936 1.00 0.19 H new ATOM 0 HB3 GLU A 23 -8.869 9.710 -2.241 1.00 0.19 H new ATOM 0 HG2 GLU A 23 -9.004 7.265 -3.011 1.00 0.58 H new ATOM 0 HG3 GLU A 23 -8.288 6.849 -1.466 1.00 0.58 H new ATOM 328 N ARG A 24 -6.532 7.311 -4.578 1.00 0.21 N ATOM 329 CA ARG A 24 -6.824 6.559 -5.788 1.00 0.30 C ATOM 330 C ARG A 24 -7.152 5.127 -5.424 1.00 0.27 C ATOM 331 O ARG A 24 -6.879 4.683 -4.308 1.00 0.33 O ATOM 332 CB ARG A 24 -5.645 6.572 -6.763 1.00 0.43 C ATOM 333 CG ARG A 24 -4.518 5.631 -6.382 1.00 0.45 C ATOM 334 CD ARG A 24 -3.324 5.794 -7.306 1.00 0.51 C ATOM 335 NE ARG A 24 -2.339 4.740 -7.095 1.00 0.66 N ATOM 336 CZ ARG A 24 -1.174 4.912 -6.474 1.00 0.75 C ATOM 337 NH1 ARG A 24 -0.809 6.121 -6.064 1.00 1.55 N ATOM 338 NH2 ARG A 24 -0.371 3.876 -6.274 1.00 1.22 N ATOM 0 H ARG A 24 -5.735 6.964 -4.044 1.00 0.21 H new ATOM 0 HA ARG A 24 -7.674 7.033 -6.278 1.00 0.30 H new ATOM 0 HB2 ARG A 24 -6.006 6.306 -7.757 1.00 0.43 H new ATOM 0 HB3 ARG A 24 -5.251 7.586 -6.827 1.00 0.43 H new ATOM 0 HG2 ARG A 24 -4.213 5.824 -5.353 1.00 0.45 H new ATOM 0 HG3 ARG A 24 -4.873 4.601 -6.422 1.00 0.45 H new ATOM 0 HD2 ARG A 24 -3.660 5.778 -8.343 1.00 0.51 H new ATOM 0 HD3 ARG A 24 -2.861 6.766 -7.136 1.00 0.51 H new ATOM 0 HE ARG A 24 -2.557 3.808 -7.447 1.00 0.66 H new ATOM 0 HH11 ARG A 24 -1.422 6.921 -6.225 1.00 1.55 H new ATOM 0 HH12 ARG A 24 0.084 6.250 -5.588 1.00 1.55 H new ATOM 0 HH21 ARG A 24 -0.646 2.948 -6.596 1.00 1.22 H new ATOM 0 HH22 ARG A 24 0.522 4.007 -5.798 1.00 1.22 H new ATOM 352 N VAL A 25 -7.709 4.404 -6.374 1.00 0.26 N ATOM 353 CA VAL A 25 -8.053 3.011 -6.152 1.00 0.25 C ATOM 354 C VAL A 25 -6.849 2.138 -6.454 1.00 0.23 C ATOM 355 O VAL A 25 -6.120 2.374 -7.421 1.00 0.32 O ATOM 356 CB VAL A 25 -9.263 2.560 -7.006 1.00 0.31 C ATOM 357 CG1 VAL A 25 -8.926 2.531 -8.492 1.00 0.35 C ATOM 358 CG2 VAL A 25 -9.769 1.202 -6.543 1.00 0.32 C ATOM 0 H VAL A 25 -7.933 4.755 -7.305 1.00 0.26 H new ATOM 0 HA VAL A 25 -8.341 2.904 -5.106 1.00 0.25 H new ATOM 0 HB VAL A 25 -10.056 3.294 -6.865 1.00 0.31 H new ATOM 0 HG11 VAL A 25 -9.801 2.210 -9.057 1.00 0.35 H new ATOM 0 HG12 VAL A 25 -8.630 3.528 -8.817 1.00 0.35 H new ATOM 0 HG13 VAL A 25 -8.106 1.834 -8.666 1.00 0.35 H new ATOM 0 HG21 VAL A 25 -10.619 0.902 -7.155 1.00 0.32 H new ATOM 0 HG22 VAL A 25 -8.973 0.464 -6.642 1.00 0.32 H new ATOM 0 HG23 VAL A 25 -10.078 1.265 -5.500 1.00 0.32 H new ATOM 368 N LEU A 26 -6.614 1.157 -5.611 1.00 0.16 N ATOM 369 CA LEU A 26 -5.495 0.264 -5.819 1.00 0.15 C ATOM 370 C LEU A 26 -5.949 -1.052 -6.398 1.00 0.15 C ATOM 371 O LEU A 26 -7.081 -1.489 -6.180 1.00 0.28 O ATOM 372 CB LEU A 26 -4.712 0.034 -4.534 1.00 0.15 C ATOM 373 CG LEU A 26 -3.856 1.212 -4.086 1.00 0.17 C ATOM 374 CD1 LEU A 26 -2.667 0.710 -3.297 1.00 0.23 C ATOM 375 CD2 LEU A 26 -3.396 2.023 -5.287 1.00 0.32 C ATOM 0 H LEU A 26 -7.176 0.958 -4.783 1.00 0.16 H new ATOM 0 HA LEU A 26 -4.830 0.747 -6.536 1.00 0.15 H new ATOM 0 HB2 LEU A 26 -5.414 -0.211 -3.737 1.00 0.15 H new ATOM 0 HB3 LEU A 26 -4.067 -0.835 -4.669 1.00 0.15 H new ATOM 0 HG LEU A 26 -4.454 1.861 -3.447 1.00 0.17 H new ATOM 0 HD11 LEU A 26 -2.058 1.556 -2.979 1.00 0.23 H new ATOM 0 HD12 LEU A 26 -3.016 0.164 -2.420 1.00 0.23 H new ATOM 0 HD13 LEU A 26 -2.069 0.047 -3.922 1.00 0.23 H new ATOM 0 HD21 LEU A 26 -2.786 2.860 -4.948 1.00 0.32 H new ATOM 0 HD22 LEU A 26 -2.807 1.389 -5.950 1.00 0.32 H new ATOM 0 HD23 LEU A 26 -4.265 2.402 -5.825 1.00 0.32 H new ATOM 387 N LYS A 27 -5.054 -1.676 -7.138 1.00 0.30 N ATOM 388 CA LYS A 27 -5.371 -2.903 -7.846 1.00 0.27 C ATOM 389 C LYS A 27 -4.194 -3.839 -7.731 1.00 0.21 C ATOM 390 O LYS A 27 -3.163 -3.462 -7.184 1.00 0.26 O ATOM 391 CB LYS A 27 -5.656 -2.622 -9.326 1.00 0.42 C ATOM 392 CG LYS A 27 -6.261 -1.261 -9.585 1.00 0.61 C ATOM 393 CD LYS A 27 -6.622 -1.079 -11.039 1.00 0.83 C ATOM 394 CE LYS A 27 -7.236 0.284 -11.283 1.00 1.09 C ATOM 395 NZ LYS A 27 -7.669 0.459 -12.695 1.00 1.65 N ATOM 0 H LYS A 27 -4.095 -1.352 -7.266 1.00 0.30 H new ATOM 0 HA LYS A 27 -6.262 -3.350 -7.406 1.00 0.27 H new ATOM 0 HB2 LYS A 27 -4.726 -2.708 -9.888 1.00 0.42 H new ATOM 0 HB3 LYS A 27 -6.331 -3.388 -9.708 1.00 0.42 H new ATOM 0 HG2 LYS A 27 -7.152 -1.136 -8.970 1.00 0.61 H new ATOM 0 HG3 LYS A 27 -5.556 -0.486 -9.285 1.00 0.61 H new ATOM 0 HD2 LYS A 27 -5.730 -1.195 -11.655 1.00 0.83 H new ATOM 0 HD3 LYS A 27 -7.323 -1.856 -11.343 1.00 0.83 H new ATOM 0 HE2 LYS A 27 -8.093 0.419 -10.622 1.00 1.09 H new ATOM 0 HE3 LYS A 27 -6.512 1.058 -11.028 1.00 1.09 H new ATOM 0 HZ1 LYS A 27 -8.083 1.405 -12.816 1.00 1.65 H new ATOM 0 HZ2 LYS A 27 -6.848 0.357 -13.325 1.00 1.65 H new ATOM 0 HZ3 LYS A 27 -8.379 -0.263 -12.932 1.00 1.65 H new ATOM 409 N LEU A 28 -4.320 -5.044 -8.243 1.00 0.19 N ATOM 410 CA LEU A 28 -3.192 -5.949 -8.224 1.00 0.16 C ATOM 411 C LEU A 28 -2.166 -5.475 -9.225 1.00 0.18 C ATOM 412 O LEU A 28 -2.520 -5.020 -10.312 1.00 0.21 O ATOM 413 CB LEU A 28 -3.562 -7.379 -8.571 1.00 0.15 C ATOM 414 CG LEU A 28 -2.693 -8.410 -7.858 1.00 0.16 C ATOM 415 CD1 LEU A 28 -3.400 -8.922 -6.619 1.00 0.23 C ATOM 416 CD2 LEU A 28 -2.313 -9.553 -8.780 1.00 0.15 C ATOM 0 H LEU A 28 -5.170 -5.414 -8.668 1.00 0.19 H new ATOM 0 HA LEU A 28 -2.804 -5.946 -7.205 1.00 0.16 H new ATOM 0 HB2 LEU A 28 -4.607 -7.551 -8.312 1.00 0.15 H new ATOM 0 HB3 LEU A 28 -3.473 -7.520 -9.648 1.00 0.15 H new ATOM 0 HG LEU A 28 -1.768 -7.921 -7.554 1.00 0.16 H new ATOM 0 HD11 LEU A 28 -2.770 -9.657 -6.118 1.00 0.23 H new ATOM 0 HD12 LEU A 28 -3.595 -8.091 -5.942 1.00 0.23 H new ATOM 0 HD13 LEU A 28 -4.344 -9.387 -6.905 1.00 0.23 H new ATOM 0 HD21 LEU A 28 -1.694 -10.268 -8.238 1.00 0.15 H new ATOM 0 HD22 LEU A 28 -3.216 -10.050 -9.134 1.00 0.15 H new ATOM 0 HD23 LEU A 28 -1.755 -9.163 -9.632 1.00 0.15 H new ATOM 428 N GLY A 29 -0.906 -5.580 -8.870 1.00 0.19 N ATOM 429 CA GLY A 29 0.128 -5.153 -9.769 1.00 0.21 C ATOM 430 C GLY A 29 0.287 -3.647 -9.785 1.00 0.19 C ATOM 431 O GLY A 29 1.048 -3.106 -10.587 1.00 0.24 O ATOM 0 H GLY A 29 -0.581 -5.952 -7.978 1.00 0.19 H new ATOM 0 HA2 GLY A 29 1.072 -5.613 -9.478 1.00 0.21 H new ATOM 0 HA3 GLY A 29 -0.101 -5.503 -10.776 1.00 0.21 H new ATOM 435 N ASP A 30 -0.437 -2.963 -8.903 1.00 0.19 N ATOM 436 CA ASP A 30 -0.331 -1.516 -8.807 1.00 0.16 C ATOM 437 C ASP A 30 0.873 -1.129 -7.964 1.00 0.13 C ATOM 438 O ASP A 30 1.207 -1.780 -6.975 1.00 0.16 O ATOM 439 CB ASP A 30 -1.632 -0.883 -8.279 1.00 0.21 C ATOM 440 CG ASP A 30 -1.442 0.161 -7.217 1.00 1.17 C ATOM 441 OD1 ASP A 30 -1.604 -0.192 -6.047 1.00 1.92 O ATOM 442 OD2 ASP A 30 -1.218 1.349 -7.563 1.00 1.48 O ATOM 0 H ASP A 30 -1.097 -3.386 -8.251 1.00 0.19 H new ATOM 0 HA ASP A 30 -0.180 -1.118 -9.810 1.00 0.16 H new ATOM 0 HB2 ASP A 30 -2.167 -0.435 -9.117 1.00 0.21 H new ATOM 0 HB3 ASP A 30 -2.268 -1.674 -7.881 1.00 0.21 H new ATOM 447 N PRO A 31 1.576 -0.103 -8.421 1.00 0.12 N ATOM 448 CA PRO A 31 2.786 0.397 -7.782 1.00 0.12 C ATOM 449 C PRO A 31 2.516 1.230 -6.542 1.00 0.13 C ATOM 450 O PRO A 31 1.718 2.164 -6.560 1.00 0.22 O ATOM 451 CB PRO A 31 3.409 1.271 -8.861 1.00 0.19 C ATOM 452 CG PRO A 31 2.261 1.729 -9.693 1.00 0.19 C ATOM 453 CD PRO A 31 1.235 0.641 -9.636 1.00 0.18 C ATOM 0 HA PRO A 31 3.415 -0.422 -7.435 1.00 0.12 H new ATOM 0 HB2 PRO A 31 3.943 2.115 -8.426 1.00 0.19 H new ATOM 0 HB3 PRO A 31 4.130 0.710 -9.456 1.00 0.19 H new ATOM 0 HG2 PRO A 31 1.855 2.666 -9.312 1.00 0.19 H new ATOM 0 HG3 PRO A 31 2.575 1.913 -10.720 1.00 0.19 H new ATOM 0 HD2 PRO A 31 0.225 1.047 -9.585 1.00 0.18 H new ATOM 0 HD3 PRO A 31 1.279 0.004 -10.520 1.00 0.18 H new ATOM 461 N ILE A 32 3.209 0.896 -5.479 1.00 0.10 N ATOM 462 CA ILE A 32 3.165 1.671 -4.262 1.00 0.11 C ATOM 463 C ILE A 32 4.334 2.631 -4.239 1.00 0.11 C ATOM 464 O ILE A 32 5.452 2.261 -4.581 1.00 0.12 O ATOM 465 CB ILE A 32 3.225 0.771 -3.017 1.00 0.11 C ATOM 466 CG1 ILE A 32 1.934 -0.021 -2.872 1.00 0.11 C ATOM 467 CG2 ILE A 32 3.491 1.584 -1.769 1.00 0.13 C ATOM 468 CD1 ILE A 32 0.711 0.840 -2.633 1.00 0.13 C ATOM 0 H ILE A 32 3.819 0.080 -5.434 1.00 0.10 H new ATOM 0 HA ILE A 32 2.222 2.217 -4.242 1.00 0.11 H new ATOM 0 HB ILE A 32 4.051 0.072 -3.145 1.00 0.11 H new ATOM 0 HG12 ILE A 32 1.779 -0.613 -3.774 1.00 0.11 H new ATOM 0 HG13 ILE A 32 2.040 -0.722 -2.044 1.00 0.11 H new ATOM 0 HG21 ILE A 32 3.528 0.922 -0.904 1.00 0.13 H new ATOM 0 HG22 ILE A 32 4.444 2.103 -1.869 1.00 0.13 H new ATOM 0 HG23 ILE A 32 2.693 2.314 -1.633 1.00 0.13 H new ATOM 0 HD11 ILE A 32 -0.169 0.204 -2.540 1.00 0.13 H new ATOM 0 HD12 ILE A 32 0.843 1.413 -1.715 1.00 0.13 H new ATOM 0 HD13 ILE A 32 0.578 1.524 -3.471 1.00 0.13 H new ATOM 480 N PHE A 33 4.072 3.851 -3.845 1.00 0.12 N ATOM 481 CA PHE A 33 5.098 4.873 -3.795 1.00 0.13 C ATOM 482 C PHE A 33 5.276 5.347 -2.359 1.00 0.12 C ATOM 483 O PHE A 33 4.345 5.292 -1.552 1.00 0.14 O ATOM 484 CB PHE A 33 4.730 6.043 -4.713 1.00 0.15 C ATOM 485 CG PHE A 33 4.616 5.666 -6.166 1.00 0.17 C ATOM 486 CD1 PHE A 33 5.620 5.983 -7.065 1.00 0.19 C ATOM 487 CD2 PHE A 33 3.502 4.988 -6.631 1.00 0.25 C ATOM 488 CE1 PHE A 33 5.514 5.631 -8.397 1.00 0.22 C ATOM 489 CE2 PHE A 33 3.391 4.635 -7.961 1.00 0.29 C ATOM 490 CZ PHE A 33 4.414 4.989 -8.855 1.00 0.25 C ATOM 0 H PHE A 33 3.148 4.168 -3.550 1.00 0.12 H new ATOM 0 HA PHE A 33 6.041 4.454 -4.146 1.00 0.13 H new ATOM 0 HB2 PHE A 33 3.782 6.467 -4.382 1.00 0.15 H new ATOM 0 HB3 PHE A 33 5.483 6.825 -4.609 1.00 0.15 H new ATOM 0 HD1 PHE A 33 6.497 6.512 -6.721 1.00 0.19 H new ATOM 0 HD2 PHE A 33 2.709 4.732 -5.944 1.00 0.25 H new ATOM 0 HE1 PHE A 33 6.316 5.870 -9.079 1.00 0.22 H new ATOM 0 HE2 PHE A 33 2.525 4.092 -8.310 1.00 0.29 H new ATOM 0 HZ PHE A 33 4.324 4.750 -9.904 1.00 0.25 H new ATOM 500 N PHE A 34 6.482 5.792 -2.040 1.00 0.11 N ATOM 501 CA PHE A 34 6.808 6.203 -0.683 1.00 0.11 C ATOM 502 C PHE A 34 6.030 7.456 -0.313 1.00 0.11 C ATOM 503 O PHE A 34 6.068 8.455 -1.035 1.00 0.18 O ATOM 504 CB PHE A 34 8.309 6.475 -0.559 1.00 0.11 C ATOM 505 CG PHE A 34 8.892 6.095 0.773 1.00 0.12 C ATOM 506 CD1 PHE A 34 8.802 6.947 1.863 1.00 0.15 C ATOM 507 CD2 PHE A 34 9.542 4.881 0.931 1.00 0.14 C ATOM 508 CE1 PHE A 34 9.348 6.591 3.082 1.00 0.17 C ATOM 509 CE2 PHE A 34 10.087 4.519 2.141 1.00 0.16 C ATOM 510 CZ PHE A 34 9.991 5.374 3.221 1.00 0.16 C ATOM 0 H PHE A 34 7.252 5.878 -2.703 1.00 0.11 H new ATOM 0 HA PHE A 34 6.534 5.398 -0.002 1.00 0.11 H new ATOM 0 HB2 PHE A 34 8.833 5.928 -1.343 1.00 0.11 H new ATOM 0 HB3 PHE A 34 8.491 7.535 -0.734 1.00 0.11 H new ATOM 0 HD1 PHE A 34 8.301 7.898 1.759 1.00 0.15 H new ATOM 0 HD2 PHE A 34 9.622 4.208 0.090 1.00 0.14 H new ATOM 0 HE1 PHE A 34 9.273 7.262 3.925 1.00 0.17 H new ATOM 0 HE2 PHE A 34 10.589 3.568 2.246 1.00 0.16 H new ATOM 0 HZ PHE A 34 10.417 5.093 4.173 1.00 0.16 H new ATOM 520 N GLY A 35 5.316 7.399 0.799 1.00 0.10 N ATOM 521 CA GLY A 35 4.575 8.552 1.253 1.00 0.12 C ATOM 522 C GLY A 35 3.074 8.388 1.110 1.00 0.10 C ATOM 523 O GLY A 35 2.311 9.179 1.664 1.00 0.17 O ATOM 0 H GLY A 35 5.237 6.575 1.394 1.00 0.10 H new ATOM 0 HA2 GLY A 35 4.816 8.743 2.299 1.00 0.12 H new ATOM 0 HA3 GLY A 35 4.894 9.428 0.688 1.00 0.12 H new ATOM 527 N GLU A 36 2.635 7.373 0.373 1.00 0.12 N ATOM 528 CA GLU A 36 1.206 7.190 0.145 1.00 0.11 C ATOM 529 C GLU A 36 0.549 6.477 1.324 1.00 0.11 C ATOM 530 O GLU A 36 1.108 5.547 1.909 1.00 0.16 O ATOM 531 CB GLU A 36 0.935 6.440 -1.161 1.00 0.14 C ATOM 532 CG GLU A 36 1.717 6.979 -2.333 1.00 0.17 C ATOM 533 CD GLU A 36 1.489 6.204 -3.612 1.00 0.28 C ATOM 534 OE1 GLU A 36 1.568 4.961 -3.586 1.00 0.28 O ATOM 535 OE2 GLU A 36 1.254 6.846 -4.658 1.00 0.52 O ATOM 0 H GLU A 36 3.235 6.677 -0.069 1.00 0.12 H new ATOM 0 HA GLU A 36 0.762 8.182 0.055 1.00 0.11 H new ATOM 0 HB2 GLU A 36 1.179 5.387 -1.024 1.00 0.14 H new ATOM 0 HB3 GLU A 36 -0.130 6.494 -1.388 1.00 0.14 H new ATOM 0 HG2 GLU A 36 1.444 8.022 -2.495 1.00 0.17 H new ATOM 0 HG3 GLU A 36 2.780 6.962 -2.091 1.00 0.17 H new ATOM 542 N THR A 37 -0.632 6.949 1.663 1.00 0.11 N ATOM 543 CA THR A 37 -1.399 6.456 2.791 1.00 0.12 C ATOM 544 C THR A 37 -2.459 5.467 2.330 1.00 0.11 C ATOM 545 O THR A 37 -3.433 5.850 1.695 1.00 0.12 O ATOM 546 CB THR A 37 -2.088 7.637 3.498 1.00 0.13 C ATOM 547 OG1 THR A 37 -1.134 8.682 3.733 1.00 0.16 O ATOM 548 CG2 THR A 37 -2.698 7.201 4.815 1.00 0.14 C ATOM 0 H THR A 37 -1.096 7.701 1.153 1.00 0.11 H new ATOM 0 HA THR A 37 -0.719 5.951 3.477 1.00 0.12 H new ATOM 0 HB THR A 37 -2.886 8.004 2.853 1.00 0.13 H new ATOM 0 HG1 THR A 37 -1.575 9.433 4.182 1.00 0.16 H new ATOM 0 HG21 THR A 37 -3.178 8.054 5.294 1.00 0.14 H new ATOM 0 HG22 THR A 37 -3.439 6.423 4.633 1.00 0.14 H new ATOM 0 HG23 THR A 37 -1.916 6.812 5.467 1.00 0.14 H new ATOM 556 N VAL A 38 -2.285 4.201 2.651 1.00 0.12 N ATOM 557 CA VAL A 38 -3.208 3.186 2.173 1.00 0.12 C ATOM 558 C VAL A 38 -4.448 3.130 3.056 1.00 0.13 C ATOM 559 O VAL A 38 -4.352 3.121 4.284 1.00 0.16 O ATOM 560 CB VAL A 38 -2.562 1.791 2.114 1.00 0.15 C ATOM 561 CG1 VAL A 38 -3.371 0.884 1.198 1.00 0.15 C ATOM 562 CG2 VAL A 38 -1.113 1.880 1.649 1.00 0.16 C ATOM 0 H VAL A 38 -1.524 3.851 3.233 1.00 0.12 H new ATOM 0 HA VAL A 38 -3.489 3.471 1.159 1.00 0.12 H new ATOM 0 HB VAL A 38 -2.561 1.365 3.117 1.00 0.15 H new ATOM 0 HG11 VAL A 38 -2.908 -0.102 1.161 1.00 0.15 H new ATOM 0 HG12 VAL A 38 -4.387 0.793 1.581 1.00 0.15 H new ATOM 0 HG13 VAL A 38 -3.398 1.310 0.195 1.00 0.15 H new ATOM 0 HG21 VAL A 38 -0.679 0.880 1.616 1.00 0.16 H new ATOM 0 HG22 VAL A 38 -1.077 2.324 0.654 1.00 0.16 H new ATOM 0 HG23 VAL A 38 -0.545 2.499 2.344 1.00 0.16 H new ATOM 572 N LEU A 39 -5.604 3.108 2.414 1.00 0.15 N ATOM 573 CA LEU A 39 -6.886 3.099 3.100 1.00 0.15 C ATOM 574 C LEU A 39 -7.668 1.844 2.741 1.00 0.17 C ATOM 575 O LEU A 39 -8.060 1.661 1.590 1.00 0.27 O ATOM 576 CB LEU A 39 -7.712 4.325 2.697 1.00 0.16 C ATOM 577 CG LEU A 39 -7.017 5.675 2.862 1.00 0.16 C ATOM 578 CD1 LEU A 39 -6.649 6.249 1.504 1.00 0.20 C ATOM 579 CD2 LEU A 39 -7.904 6.638 3.631 1.00 0.27 C ATOM 0 H LEU A 39 -5.680 3.096 1.397 1.00 0.15 H new ATOM 0 HA LEU A 39 -6.697 3.119 4.173 1.00 0.15 H new ATOM 0 HB2 LEU A 39 -8.007 4.214 1.654 1.00 0.16 H new ATOM 0 HB3 LEU A 39 -8.628 4.334 3.288 1.00 0.16 H new ATOM 0 HG LEU A 39 -6.100 5.528 3.432 1.00 0.16 H new ATOM 0 HD11 LEU A 39 -6.155 7.211 1.638 1.00 0.20 H new ATOM 0 HD12 LEU A 39 -5.976 5.563 0.989 1.00 0.20 H new ATOM 0 HD13 LEU A 39 -7.552 6.385 0.909 1.00 0.20 H new ATOM 0 HD21 LEU A 39 -7.394 7.595 3.740 1.00 0.27 H new ATOM 0 HD22 LEU A 39 -8.838 6.784 3.089 1.00 0.27 H new ATOM 0 HD23 LEU A 39 -8.118 6.227 4.618 1.00 0.27 H new ATOM 591 N THR A 40 -7.874 0.973 3.708 1.00 0.14 N ATOM 592 CA THR A 40 -8.732 -0.180 3.509 1.00 0.16 C ATOM 593 C THR A 40 -10.050 0.045 4.231 1.00 0.18 C ATOM 594 O THR A 40 -10.116 0.802 5.202 1.00 0.22 O ATOM 595 CB THR A 40 -8.073 -1.481 4.013 1.00 0.20 C ATOM 596 OG1 THR A 40 -7.765 -1.384 5.406 1.00 0.23 O ATOM 597 CG2 THR A 40 -6.797 -1.771 3.241 1.00 0.22 C ATOM 0 H THR A 40 -7.461 1.040 4.638 1.00 0.14 H new ATOM 0 HA THR A 40 -8.904 -0.294 2.439 1.00 0.16 H new ATOM 0 HB THR A 40 -8.782 -2.294 3.856 1.00 0.20 H new ATOM 0 HG1 THR A 40 -7.193 -2.135 5.668 1.00 0.23 H new ATOM 0 HG21 THR A 40 -6.349 -2.692 3.612 1.00 0.22 H new ATOM 0 HG22 THR A 40 -7.030 -1.882 2.182 1.00 0.22 H new ATOM 0 HG23 THR A 40 -6.096 -0.947 3.374 1.00 0.22 H new ATOM 605 N GLY A 41 -11.100 -0.585 3.742 1.00 0.22 N ATOM 606 CA GLY A 41 -12.388 -0.475 4.385 1.00 0.27 C ATOM 607 C GLY A 41 -12.819 -1.797 4.964 1.00 0.43 C ATOM 608 O GLY A 41 -12.016 -2.731 5.008 1.00 0.90 O ATOM 0 H GLY A 41 -11.085 -1.173 2.909 1.00 0.22 H new ATOM 0 HA2 GLY A 41 -12.341 0.274 5.176 1.00 0.27 H new ATOM 0 HA3 GLY A 41 -13.130 -0.131 3.664 1.00 0.27 H new ATOM 637 N SER A 45 -7.718 -6.224 2.407 1.00 0.22 N ATOM 638 CA SER A 45 -6.422 -6.852 2.632 1.00 0.25 C ATOM 639 C SER A 45 -5.543 -6.633 1.413 1.00 0.27 C ATOM 640 O SER A 45 -6.037 -6.629 0.295 1.00 0.49 O ATOM 641 CB SER A 45 -6.572 -8.355 2.895 1.00 0.30 C ATOM 642 OG SER A 45 -7.456 -8.608 3.977 1.00 0.85 O ATOM 0 HA SER A 45 -5.965 -6.398 3.511 1.00 0.25 H new ATOM 0 HB2 SER A 45 -6.944 -8.847 1.997 1.00 0.30 H new ATOM 0 HB3 SER A 45 -5.595 -8.787 3.113 1.00 0.30 H new ATOM 0 HG SER A 45 -8.154 -7.921 3.997 1.00 0.85 H new ATOM 648 N VAL A 46 -4.256 -6.411 1.616 1.00 0.15 N ATOM 649 CA VAL A 46 -3.345 -6.176 0.499 1.00 0.13 C ATOM 650 C VAL A 46 -1.961 -6.705 0.827 1.00 0.14 C ATOM 651 O VAL A 46 -1.532 -6.656 1.974 1.00 0.25 O ATOM 652 CB VAL A 46 -3.210 -4.672 0.165 1.00 0.16 C ATOM 653 CG1 VAL A 46 -2.477 -4.463 -1.149 1.00 0.21 C ATOM 654 CG2 VAL A 46 -4.551 -3.967 0.142 1.00 0.21 C ATOM 0 H VAL A 46 -3.816 -6.388 2.536 1.00 0.15 H new ATOM 0 HA VAL A 46 -3.767 -6.696 -0.361 1.00 0.13 H new ATOM 0 HB VAL A 46 -2.620 -4.226 0.966 1.00 0.16 H new ATOM 0 HG11 VAL A 46 -2.398 -3.396 -1.356 1.00 0.21 H new ATOM 0 HG12 VAL A 46 -1.478 -4.894 -1.081 1.00 0.21 H new ATOM 0 HG13 VAL A 46 -3.028 -4.949 -1.954 1.00 0.21 H new ATOM 0 HG21 VAL A 46 -4.404 -2.914 -0.097 1.00 0.21 H new ATOM 0 HG22 VAL A 46 -5.190 -4.425 -0.613 1.00 0.21 H new ATOM 0 HG23 VAL A 46 -5.025 -4.055 1.120 1.00 0.21 H new ATOM 664 N THR A 47 -1.281 -7.218 -0.178 1.00 0.14 N ATOM 665 CA THR A 47 0.104 -7.608 -0.050 1.00 0.14 C ATOM 666 C THR A 47 0.967 -6.751 -0.957 1.00 0.12 C ATOM 667 O THR A 47 0.939 -6.890 -2.184 1.00 0.12 O ATOM 668 CB THR A 47 0.312 -9.087 -0.396 1.00 0.16 C ATOM 669 OG1 THR A 47 -0.452 -9.896 0.503 1.00 0.19 O ATOM 670 CG2 THR A 47 1.782 -9.474 -0.313 1.00 0.17 C ATOM 0 H THR A 47 -1.675 -7.375 -1.106 1.00 0.14 H new ATOM 0 HA THR A 47 0.394 -7.460 0.990 1.00 0.14 H new ATOM 0 HB THR A 47 -0.022 -9.250 -1.421 1.00 0.16 H new ATOM 0 HG1 THR A 47 0.112 -10.617 0.854 1.00 0.19 H new ATOM 0 HG21 THR A 47 1.895 -10.529 -0.564 1.00 0.17 H new ATOM 0 HG22 THR A 47 2.357 -8.870 -1.015 1.00 0.17 H new ATOM 0 HG23 THR A 47 2.147 -9.301 0.699 1.00 0.17 H new ATOM 678 N ILE A 48 1.701 -5.848 -0.345 1.00 0.10 N ATOM 679 CA ILE A 48 2.597 -4.976 -1.060 1.00 0.10 C ATOM 680 C ILE A 48 4.003 -5.537 -1.016 1.00 0.10 C ATOM 681 O ILE A 48 4.684 -5.472 0.008 1.00 0.13 O ATOM 682 CB ILE A 48 2.573 -3.562 -0.462 1.00 0.11 C ATOM 683 CG1 ILE A 48 1.186 -2.962 -0.662 1.00 0.12 C ATOM 684 CG2 ILE A 48 3.642 -2.682 -1.095 1.00 0.13 C ATOM 685 CD1 ILE A 48 0.909 -1.769 0.219 1.00 0.15 C ATOM 0 H ILE A 48 1.691 -5.700 0.664 1.00 0.10 H new ATOM 0 HA ILE A 48 2.268 -4.914 -2.097 1.00 0.10 H new ATOM 0 HB ILE A 48 2.792 -3.620 0.604 1.00 0.11 H new ATOM 0 HG12 ILE A 48 1.075 -2.666 -1.705 1.00 0.12 H new ATOM 0 HG13 ILE A 48 0.436 -3.729 -0.467 1.00 0.12 H new ATOM 0 HG21 ILE A 48 3.602 -1.686 -0.653 1.00 0.13 H new ATOM 0 HG22 ILE A 48 4.625 -3.119 -0.918 1.00 0.13 H new ATOM 0 HG23 ILE A 48 3.465 -2.610 -2.168 1.00 0.13 H new ATOM 0 HD11 ILE A 48 -0.096 -1.396 0.021 1.00 0.15 H new ATOM 0 HD12 ILE A 48 0.987 -2.064 1.266 1.00 0.15 H new ATOM 0 HD13 ILE A 48 1.635 -0.984 0.008 1.00 0.15 H new ATOM 697 N ALA A 49 4.410 -6.127 -2.116 1.00 0.09 N ATOM 698 CA ALA A 49 5.747 -6.658 -2.234 1.00 0.10 C ATOM 699 C ALA A 49 6.715 -5.522 -2.512 1.00 0.09 C ATOM 700 O ALA A 49 6.759 -4.987 -3.622 1.00 0.11 O ATOM 701 CB ALA A 49 5.811 -7.708 -3.329 1.00 0.14 C ATOM 0 H ALA A 49 3.830 -6.251 -2.946 1.00 0.09 H new ATOM 0 HA ALA A 49 6.027 -7.141 -1.298 1.00 0.10 H new ATOM 0 HB1 ALA A 49 6.827 -8.096 -3.402 1.00 0.14 H new ATOM 0 HB2 ALA A 49 5.127 -8.523 -3.092 1.00 0.14 H new ATOM 0 HB3 ALA A 49 5.525 -7.260 -4.280 1.00 0.14 H new ATOM 707 N PHE A 50 7.454 -5.127 -1.493 1.00 0.09 N ATOM 708 CA PHE A 50 8.400 -4.039 -1.619 1.00 0.10 C ATOM 709 C PHE A 50 9.559 -4.432 -2.506 1.00 0.12 C ATOM 710 O PHE A 50 9.996 -5.583 -2.525 1.00 0.16 O ATOM 711 CB PHE A 50 8.909 -3.600 -0.253 1.00 0.11 C ATOM 712 CG PHE A 50 7.844 -2.979 0.595 1.00 0.13 C ATOM 713 CD1 PHE A 50 7.503 -3.531 1.815 1.00 0.27 C ATOM 714 CD2 PHE A 50 7.177 -1.840 0.166 1.00 0.22 C ATOM 715 CE1 PHE A 50 6.518 -2.962 2.591 1.00 0.32 C ATOM 716 CE2 PHE A 50 6.190 -1.269 0.940 1.00 0.28 C ATOM 717 CZ PHE A 50 5.861 -1.832 2.153 1.00 0.28 C ATOM 0 H PHE A 50 7.416 -5.547 -0.564 1.00 0.09 H new ATOM 0 HA PHE A 50 7.881 -3.199 -2.080 1.00 0.10 H new ATOM 0 HB2 PHE A 50 9.324 -4.462 0.268 1.00 0.11 H new ATOM 0 HB3 PHE A 50 9.722 -2.886 -0.386 1.00 0.11 H new ATOM 0 HD1 PHE A 50 8.014 -4.417 2.163 1.00 0.27 H new ATOM 0 HD2 PHE A 50 7.434 -1.396 -0.785 1.00 0.22 H new ATOM 0 HE1 PHE A 50 6.260 -3.401 3.543 1.00 0.32 H new ATOM 0 HE2 PHE A 50 5.676 -0.383 0.597 1.00 0.28 H new ATOM 0 HZ PHE A 50 5.087 -1.388 2.762 1.00 0.28 H new ATOM 727 N VAL A 51 10.064 -3.444 -3.215 1.00 0.11 N ATOM 728 CA VAL A 51 11.067 -3.647 -4.238 1.00 0.14 C ATOM 729 C VAL A 51 12.446 -3.935 -3.624 1.00 0.16 C ATOM 730 O VAL A 51 13.432 -4.118 -4.336 1.00 0.25 O ATOM 731 CB VAL A 51 11.107 -2.414 -5.166 1.00 0.15 C ATOM 732 CG1 VAL A 51 11.855 -1.257 -4.532 1.00 0.16 C ATOM 733 CG2 VAL A 51 11.672 -2.767 -6.522 1.00 0.19 C ATOM 0 H VAL A 51 9.787 -2.470 -3.096 1.00 0.11 H new ATOM 0 HA VAL A 51 10.799 -4.524 -4.827 1.00 0.14 H new ATOM 0 HB VAL A 51 10.079 -2.085 -5.315 1.00 0.15 H new ATOM 0 HG11 VAL A 51 11.861 -0.409 -5.216 1.00 0.16 H new ATOM 0 HG12 VAL A 51 11.362 -0.970 -3.603 1.00 0.16 H new ATOM 0 HG13 VAL A 51 12.881 -1.559 -4.320 1.00 0.16 H new ATOM 0 HG21 VAL A 51 11.687 -1.878 -7.153 1.00 0.19 H new ATOM 0 HG22 VAL A 51 12.687 -3.147 -6.406 1.00 0.19 H new ATOM 0 HG23 VAL A 51 11.050 -3.531 -6.988 1.00 0.19 H new ATOM 743 N ASP A 52 12.503 -3.988 -2.291 1.00 0.17 N ATOM 744 CA ASP A 52 13.747 -4.313 -1.590 1.00 0.21 C ATOM 745 C ASP A 52 13.761 -5.792 -1.225 1.00 0.24 C ATOM 746 O ASP A 52 14.716 -6.296 -0.632 1.00 0.33 O ATOM 747 CB ASP A 52 13.906 -3.465 -0.320 1.00 0.28 C ATOM 748 CG ASP A 52 15.330 -3.457 0.207 1.00 0.56 C ATOM 749 OD1 ASP A 52 15.533 -3.713 1.412 1.00 0.75 O ATOM 750 OD2 ASP A 52 16.257 -3.181 -0.583 1.00 0.72 O ATOM 0 H ASP A 52 11.707 -3.811 -1.678 1.00 0.17 H new ATOM 0 HA ASP A 52 14.581 -4.090 -2.256 1.00 0.21 H new ATOM 0 HB2 ASP A 52 13.596 -2.442 -0.531 1.00 0.28 H new ATOM 0 HB3 ASP A 52 13.239 -3.848 0.453 1.00 0.28 H new ATOM 755 N GLY A 53 12.683 -6.486 -1.574 1.00 0.21 N ATOM 756 CA GLY A 53 12.602 -7.909 -1.321 1.00 0.26 C ATOM 757 C GLY A 53 11.699 -8.248 -0.155 1.00 0.24 C ATOM 758 O GLY A 53 11.373 -9.413 0.066 1.00 0.27 O ATOM 0 H GLY A 53 11.863 -6.085 -2.029 1.00 0.21 H new ATOM 0 HA2 GLY A 53 12.236 -8.412 -2.216 1.00 0.26 H new ATOM 0 HA3 GLY A 53 13.602 -8.296 -1.124 1.00 0.26 H new ATOM 762 N THR A 54 11.301 -7.233 0.596 1.00 0.22 N ATOM 763 CA THR A 54 10.387 -7.417 1.713 1.00 0.22 C ATOM 764 C THR A 54 8.942 -7.328 1.241 1.00 0.19 C ATOM 765 O THR A 54 8.680 -6.855 0.138 1.00 0.25 O ATOM 766 CB THR A 54 10.642 -6.363 2.803 1.00 0.26 C ATOM 767 OG1 THR A 54 10.811 -5.071 2.203 1.00 0.29 O ATOM 768 CG2 THR A 54 11.875 -6.719 3.612 1.00 0.36 C ATOM 0 H THR A 54 11.598 -6.268 0.451 1.00 0.22 H new ATOM 0 HA THR A 54 10.563 -8.407 2.133 1.00 0.22 H new ATOM 0 HB THR A 54 9.781 -6.341 3.471 1.00 0.26 H new ATOM 0 HG1 THR A 54 10.971 -4.404 2.903 1.00 0.29 H new ATOM 0 HG21 THR A 54 12.039 -5.961 4.378 1.00 0.36 H new ATOM 0 HG22 THR A 54 11.731 -7.690 4.087 1.00 0.36 H new ATOM 0 HG23 THR A 54 12.742 -6.762 2.953 1.00 0.36 H new ATOM 776 N ASP A 55 8.005 -7.789 2.059 1.00 0.21 N ATOM 777 CA ASP A 55 6.593 -7.741 1.693 1.00 0.19 C ATOM 778 C ASP A 55 5.770 -7.263 2.877 1.00 0.25 C ATOM 779 O ASP A 55 6.164 -7.446 4.029 1.00 0.44 O ATOM 780 CB ASP A 55 6.078 -9.116 1.246 1.00 0.24 C ATOM 781 CG ASP A 55 7.043 -9.859 0.346 1.00 0.80 C ATOM 782 OD1 ASP A 55 7.113 -9.522 -0.856 1.00 1.51 O ATOM 783 OD2 ASP A 55 7.739 -10.776 0.827 1.00 0.80 O ATOM 0 H ASP A 55 8.193 -8.198 2.974 1.00 0.21 H new ATOM 0 HA ASP A 55 6.491 -7.047 0.858 1.00 0.19 H new ATOM 0 HB2 ASP A 55 5.875 -9.723 2.128 1.00 0.24 H new ATOM 0 HB3 ASP A 55 5.131 -8.988 0.722 1.00 0.24 H new ATOM 788 N VAL A 56 4.629 -6.658 2.594 1.00 0.16 N ATOM 789 CA VAL A 56 3.759 -6.137 3.636 1.00 0.21 C ATOM 790 C VAL A 56 2.315 -6.502 3.355 1.00 0.22 C ATOM 791 O VAL A 56 1.902 -6.607 2.202 1.00 0.30 O ATOM 792 CB VAL A 56 3.927 -4.602 3.767 1.00 0.27 C ATOM 793 CG1 VAL A 56 2.632 -3.837 3.511 1.00 1.39 C ATOM 794 CG2 VAL A 56 4.508 -4.245 5.125 1.00 1.29 C ATOM 0 H VAL A 56 4.282 -6.515 1.646 1.00 0.16 H new ATOM 0 HA VAL A 56 4.044 -6.591 4.585 1.00 0.21 H new ATOM 0 HB VAL A 56 4.625 -4.293 2.989 1.00 0.27 H new ATOM 0 HG11 VAL A 56 2.814 -2.768 3.617 1.00 1.39 H new ATOM 0 HG12 VAL A 56 2.279 -4.046 2.501 1.00 1.39 H new ATOM 0 HG13 VAL A 56 1.876 -4.150 4.231 1.00 1.39 H new ATOM 0 HG21 VAL A 56 4.619 -3.163 5.200 1.00 1.29 H new ATOM 0 HG22 VAL A 56 3.839 -4.596 5.911 1.00 1.29 H new ATOM 0 HG23 VAL A 56 5.483 -4.719 5.240 1.00 1.29 H new ATOM 804 N VAL A 57 1.562 -6.703 4.415 1.00 0.17 N ATOM 805 CA VAL A 57 0.162 -7.066 4.303 1.00 0.20 C ATOM 806 C VAL A 57 -0.696 -6.098 5.101 1.00 0.21 C ATOM 807 O VAL A 57 -0.411 -5.813 6.264 1.00 0.30 O ATOM 808 CB VAL A 57 -0.093 -8.508 4.780 1.00 0.28 C ATOM 809 CG1 VAL A 57 -1.588 -8.832 4.764 1.00 0.81 C ATOM 810 CG2 VAL A 57 0.672 -9.499 3.917 1.00 0.78 C ATOM 0 H VAL A 57 1.899 -6.621 5.374 1.00 0.17 H new ATOM 0 HA VAL A 57 -0.110 -7.009 3.249 1.00 0.20 H new ATOM 0 HB VAL A 57 0.264 -8.592 5.807 1.00 0.28 H new ATOM 0 HG11 VAL A 57 -1.742 -9.856 5.105 1.00 0.81 H new ATOM 0 HG12 VAL A 57 -2.116 -8.146 5.426 1.00 0.81 H new ATOM 0 HG13 VAL A 57 -1.972 -8.726 3.750 1.00 0.81 H new ATOM 0 HG21 VAL A 57 0.480 -10.512 4.269 1.00 0.78 H new ATOM 0 HG22 VAL A 57 0.346 -9.407 2.881 1.00 0.78 H new ATOM 0 HG23 VAL A 57 1.740 -9.289 3.981 1.00 0.78 H new ATOM 820 N ILE A 58 -1.731 -5.582 4.464 1.00 0.18 N ATOM 821 CA ILE A 58 -2.595 -4.591 5.079 1.00 0.22 C ATOM 822 C ILE A 58 -3.904 -5.230 5.539 1.00 0.29 C ATOM 823 O ILE A 58 -4.413 -6.153 4.896 1.00 0.32 O ATOM 824 CB ILE A 58 -2.897 -3.448 4.092 1.00 0.22 C ATOM 825 CG1 ILE A 58 -1.593 -2.967 3.449 1.00 0.20 C ATOM 826 CG2 ILE A 58 -3.596 -2.293 4.803 1.00 0.29 C ATOM 827 CD1 ILE A 58 -1.781 -1.825 2.488 1.00 0.25 C ATOM 0 H ILE A 58 -1.995 -5.836 3.512 1.00 0.18 H new ATOM 0 HA ILE A 58 -2.075 -4.183 5.946 1.00 0.22 H new ATOM 0 HB ILE A 58 -3.564 -3.820 3.315 1.00 0.22 H new ATOM 0 HG12 ILE A 58 -0.902 -2.660 4.234 1.00 0.20 H new ATOM 0 HG13 ILE A 58 -1.128 -3.801 2.923 1.00 0.20 H new ATOM 0 HG21 ILE A 58 -3.800 -1.496 4.088 1.00 0.29 H new ATOM 0 HG22 ILE A 58 -4.534 -2.645 5.233 1.00 0.29 H new ATOM 0 HG23 ILE A 58 -2.954 -1.912 5.597 1.00 0.29 H new ATOM 0 HD11 ILE A 58 -0.816 -1.537 2.072 1.00 0.25 H new ATOM 0 HD12 ILE A 58 -2.447 -2.134 1.682 1.00 0.25 H new ATOM 0 HD13 ILE A 58 -2.217 -0.975 3.013 1.00 0.25 H new ATOM 839 N GLY A 59 -4.425 -4.744 6.660 1.00 0.35 N ATOM 840 CA GLY A 59 -5.676 -5.245 7.187 1.00 0.43 C ATOM 841 C GLY A 59 -6.867 -4.497 6.633 1.00 0.50 C ATOM 842 O GLY A 59 -6.752 -3.810 5.623 1.00 1.02 O ATOM 0 H GLY A 59 -3.996 -4.004 7.216 1.00 0.35 H new ATOM 0 HA2 GLY A 59 -5.771 -6.304 6.949 1.00 0.43 H new ATOM 0 HA3 GLY A 59 -5.670 -5.162 8.274 1.00 0.43 H new ATOM 846 N GLY A 60 -8.002 -4.603 7.306 1.00 0.35 N ATOM 847 CA GLY A 60 -9.226 -4.029 6.793 1.00 0.36 C ATOM 848 C GLY A 60 -9.709 -2.897 7.661 1.00 0.33 C ATOM 849 O GLY A 60 -9.490 -2.912 8.874 1.00 0.40 O ATOM 0 H GLY A 60 -8.097 -5.079 8.203 1.00 0.35 H new ATOM 0 HA2 GLY A 60 -9.062 -3.667 5.778 1.00 0.36 H new ATOM 0 HA3 GLY A 60 -9.995 -4.799 6.736 1.00 0.36 H new ATOM 853 N ASP A 61 -10.354 -1.911 7.041 1.00 0.28 N ATOM 854 CA ASP A 61 -10.755 -0.686 7.733 1.00 0.31 C ATOM 855 C ASP A 61 -9.542 -0.060 8.430 1.00 0.29 C ATOM 856 O ASP A 61 -9.654 0.611 9.456 1.00 0.43 O ATOM 857 CB ASP A 61 -11.895 -0.973 8.722 1.00 0.41 C ATOM 858 CG ASP A 61 -12.458 0.280 9.365 1.00 0.87 C ATOM 859 OD1 ASP A 61 -12.608 0.305 10.604 1.00 0.96 O ATOM 860 OD2 ASP A 61 -12.735 1.257 8.632 1.00 1.26 O ATOM 0 H ASP A 61 -10.612 -1.936 6.054 1.00 0.28 H new ATOM 0 HA ASP A 61 -11.132 0.031 7.004 1.00 0.31 H new ATOM 0 HB2 ASP A 61 -12.696 -1.497 8.201 1.00 0.41 H new ATOM 0 HB3 ASP A 61 -11.531 -1.642 9.502 1.00 0.41 H new ATOM 865 N SER A 62 -8.375 -0.304 7.853 1.00 0.22 N ATOM 866 CA SER A 62 -7.129 0.200 8.395 1.00 0.26 C ATOM 867 C SER A 62 -6.545 1.277 7.495 1.00 0.22 C ATOM 868 O SER A 62 -6.841 1.340 6.300 1.00 0.23 O ATOM 869 CB SER A 62 -6.126 -0.935 8.538 1.00 0.32 C ATOM 870 OG SER A 62 -6.718 -2.061 9.169 1.00 1.19 O ATOM 0 H SER A 62 -8.268 -0.854 7.001 1.00 0.22 H new ATOM 0 HA SER A 62 -7.335 0.633 9.374 1.00 0.26 H new ATOM 0 HB2 SER A 62 -5.751 -1.220 7.555 1.00 0.32 H new ATOM 0 HB3 SER A 62 -5.269 -0.596 9.120 1.00 0.32 H new ATOM 0 HG SER A 62 -6.055 -2.778 9.248 1.00 1.19 H new ATOM 876 N ILE A 63 -5.711 2.115 8.081 1.00 0.20 N ATOM 877 CA ILE A 63 -5.072 3.206 7.362 1.00 0.19 C ATOM 878 C ILE A 63 -3.630 3.358 7.833 1.00 0.24 C ATOM 879 O ILE A 63 -3.374 3.518 9.030 1.00 0.38 O ATOM 880 CB ILE A 63 -5.828 4.543 7.557 1.00 0.19 C ATOM 881 CG1 ILE A 63 -7.241 4.446 6.976 1.00 0.19 C ATOM 882 CG2 ILE A 63 -5.068 5.690 6.906 1.00 0.24 C ATOM 883 CD1 ILE A 63 -8.085 5.680 7.208 1.00 0.25 C ATOM 0 H ILE A 63 -5.456 2.061 9.067 1.00 0.20 H new ATOM 0 HA ILE A 63 -5.093 2.962 6.300 1.00 0.19 H new ATOM 0 HB ILE A 63 -5.902 4.742 8.626 1.00 0.19 H new ATOM 0 HG12 ILE A 63 -7.171 4.262 5.904 1.00 0.19 H new ATOM 0 HG13 ILE A 63 -7.745 3.585 7.415 1.00 0.19 H new ATOM 0 HG21 ILE A 63 -5.616 6.620 7.055 1.00 0.24 H new ATOM 0 HG22 ILE A 63 -4.080 5.775 7.358 1.00 0.24 H new ATOM 0 HG23 ILE A 63 -4.963 5.497 5.838 1.00 0.24 H new ATOM 0 HD11 ILE A 63 -9.071 5.534 6.767 1.00 0.25 H new ATOM 0 HD12 ILE A 63 -8.188 5.854 8.279 1.00 0.25 H new ATOM 0 HD13 ILE A 63 -7.604 6.542 6.745 1.00 0.25 H new ATOM 895 N VAL A 64 -2.692 3.287 6.902 1.00 0.15 N ATOM 896 CA VAL A 64 -1.283 3.394 7.240 1.00 0.18 C ATOM 897 C VAL A 64 -0.502 4.019 6.087 1.00 0.15 C ATOM 898 O VAL A 64 -0.826 3.814 4.917 1.00 0.13 O ATOM 899 CB VAL A 64 -0.691 2.014 7.611 1.00 0.23 C ATOM 900 CG1 VAL A 64 -0.686 1.069 6.416 1.00 0.98 C ATOM 901 CG2 VAL A 64 0.708 2.164 8.193 1.00 1.00 C ATOM 0 H VAL A 64 -2.881 3.156 5.908 1.00 0.15 H new ATOM 0 HA VAL A 64 -1.195 4.042 8.112 1.00 0.18 H new ATOM 0 HB VAL A 64 -1.332 1.574 8.374 1.00 0.23 H new ATOM 0 HG11 VAL A 64 -0.263 0.109 6.713 1.00 0.98 H new ATOM 0 HG12 VAL A 64 -1.707 0.923 6.064 1.00 0.98 H new ATOM 0 HG13 VAL A 64 -0.084 1.498 5.615 1.00 0.98 H new ATOM 0 HG21 VAL A 64 1.104 1.181 8.446 1.00 1.00 H new ATOM 0 HG22 VAL A 64 1.359 2.639 7.459 1.00 1.00 H new ATOM 0 HG23 VAL A 64 0.664 2.780 9.091 1.00 1.00 H new ATOM 911 N GLU A 65 0.509 4.805 6.422 1.00 0.18 N ATOM 912 CA GLU A 65 1.296 5.504 5.422 1.00 0.16 C ATOM 913 C GLU A 65 2.584 4.752 5.115 1.00 0.13 C ATOM 914 O GLU A 65 3.271 4.279 6.023 1.00 0.15 O ATOM 915 CB GLU A 65 1.609 6.919 5.909 1.00 0.22 C ATOM 916 CG GLU A 65 2.361 7.762 4.896 1.00 0.33 C ATOM 917 CD GLU A 65 2.602 9.171 5.388 1.00 0.38 C ATOM 918 OE1 GLU A 65 3.539 9.375 6.183 1.00 0.67 O ATOM 919 OE2 GLU A 65 1.866 10.086 4.972 1.00 0.45 O ATOM 0 H GLU A 65 0.804 4.974 7.384 1.00 0.18 H new ATOM 0 HA GLU A 65 0.715 5.561 4.502 1.00 0.16 H new ATOM 0 HB2 GLU A 65 0.675 7.421 6.164 1.00 0.22 H new ATOM 0 HB3 GLU A 65 2.197 6.857 6.824 1.00 0.22 H new ATOM 0 HG2 GLU A 65 3.317 7.289 4.672 1.00 0.33 H new ATOM 0 HG3 GLU A 65 1.796 7.796 3.964 1.00 0.33 H new ATOM 926 N MET A 66 2.888 4.630 3.824 1.00 0.12 N ATOM 927 CA MET A 66 4.129 4.015 3.363 1.00 0.14 C ATOM 928 C MET A 66 5.333 4.834 3.806 1.00 0.13 C ATOM 929 O MET A 66 5.783 5.733 3.096 1.00 0.17 O ATOM 930 CB MET A 66 4.126 3.882 1.836 1.00 0.19 C ATOM 931 CG MET A 66 3.212 2.781 1.328 1.00 0.30 C ATOM 932 SD MET A 66 3.829 1.140 1.745 1.00 0.88 S ATOM 933 CE MET A 66 2.398 0.413 2.534 1.00 0.31 C ATOM 0 H MET A 66 2.282 4.954 3.071 1.00 0.12 H new ATOM 0 HA MET A 66 4.199 3.022 3.806 1.00 0.14 H new ATOM 0 HB2 MET A 66 3.818 4.831 1.397 1.00 0.19 H new ATOM 0 HB3 MET A 66 5.142 3.687 1.494 1.00 0.19 H new ATOM 0 HG2 MET A 66 2.217 2.912 1.753 1.00 0.30 H new ATOM 0 HG3 MET A 66 3.111 2.865 0.246 1.00 0.30 H new ATOM 0 HE1 MET A 66 2.602 -0.632 2.766 1.00 0.31 H new ATOM 0 HE2 MET A 66 2.177 0.952 3.455 1.00 0.31 H new ATOM 0 HE3 MET A 66 1.541 0.475 1.863 1.00 0.31 H new ATOM 943 N THR A 67 5.836 4.519 4.986 1.00 0.13 N ATOM 944 CA THR A 67 6.985 5.201 5.546 1.00 0.14 C ATOM 945 C THR A 67 8.101 4.210 5.827 1.00 0.15 C ATOM 946 O THR A 67 8.031 3.061 5.396 1.00 0.16 O ATOM 947 CB THR A 67 6.609 5.919 6.853 1.00 0.19 C ATOM 948 OG1 THR A 67 5.847 5.037 7.687 1.00 0.29 O ATOM 949 CG2 THR A 67 5.813 7.179 6.569 1.00 0.29 C ATOM 0 H THR A 67 5.458 3.783 5.582 1.00 0.13 H new ATOM 0 HA THR A 67 7.325 5.938 4.818 1.00 0.14 H new ATOM 0 HB THR A 67 7.527 6.204 7.368 1.00 0.19 H new ATOM 0 HG1 THR A 67 5.610 5.497 8.519 1.00 0.29 H new ATOM 0 HG21 THR A 67 5.559 7.669 7.509 1.00 0.29 H new ATOM 0 HG22 THR A 67 6.409 7.856 5.957 1.00 0.29 H new ATOM 0 HG23 THR A 67 4.898 6.919 6.037 1.00 0.29 H new ATOM 957 N ASP A 68 9.116 4.642 6.556 1.00 0.18 N ATOM 958 CA ASP A 68 10.212 3.755 6.933 1.00 0.23 C ATOM 959 C ASP A 68 9.710 2.703 7.913 1.00 0.25 C ATOM 960 O ASP A 68 10.250 1.601 7.999 1.00 0.34 O ATOM 961 CB ASP A 68 11.355 4.551 7.560 1.00 0.32 C ATOM 962 CG ASP A 68 12.586 3.703 7.799 1.00 1.10 C ATOM 963 OD1 ASP A 68 13.452 3.646 6.900 1.00 2.13 O ATOM 964 OD2 ASP A 68 12.703 3.098 8.886 1.00 0.96 O ATOM 0 H ASP A 68 9.207 5.598 6.900 1.00 0.18 H new ATOM 0 HA ASP A 68 10.586 3.261 6.036 1.00 0.23 H new ATOM 0 HB2 ASP A 68 11.613 5.386 6.908 1.00 0.32 H new ATOM 0 HB3 ASP A 68 11.021 4.977 8.506 1.00 0.32 H new ATOM 969 N GLU A 69 8.642 3.050 8.625 1.00 0.29 N ATOM 970 CA GLU A 69 8.003 2.136 9.562 1.00 0.39 C ATOM 971 C GLU A 69 7.388 0.964 8.812 1.00 0.35 C ATOM 972 O GLU A 69 7.150 -0.108 9.368 1.00 0.49 O ATOM 973 CB GLU A 69 6.922 2.872 10.357 1.00 0.49 C ATOM 974 CG GLU A 69 7.453 4.005 11.222 1.00 0.96 C ATOM 975 CD GLU A 69 8.429 3.525 12.272 1.00 1.71 C ATOM 976 OE1 GLU A 69 9.652 3.650 12.057 1.00 2.51 O ATOM 977 OE2 GLU A 69 7.977 3.018 13.317 1.00 1.93 O ATOM 0 H GLU A 69 8.199 3.967 8.569 1.00 0.29 H new ATOM 0 HA GLU A 69 8.756 1.757 10.253 1.00 0.39 H new ATOM 0 HB2 GLU A 69 6.185 3.274 9.662 1.00 0.49 H new ATOM 0 HB3 GLU A 69 6.402 2.156 10.993 1.00 0.49 H new ATOM 0 HG2 GLU A 69 7.942 4.744 10.587 1.00 0.96 H new ATOM 0 HG3 GLU A 69 6.618 4.507 11.710 1.00 0.96 H new ATOM 984 N ILE A 70 7.140 1.194 7.537 1.00 0.21 N ATOM 985 CA ILE A 70 6.550 0.210 6.662 1.00 0.18 C ATOM 986 C ILE A 70 7.606 -0.417 5.759 1.00 0.18 C ATOM 987 O ILE A 70 7.766 -1.638 5.710 1.00 0.24 O ATOM 988 CB ILE A 70 5.459 0.878 5.806 1.00 0.16 C ATOM 989 CG1 ILE A 70 4.205 1.127 6.643 1.00 0.18 C ATOM 990 CG2 ILE A 70 5.145 0.037 4.593 1.00 0.25 C ATOM 991 CD1 ILE A 70 3.163 0.032 6.541 1.00 0.23 C ATOM 0 H ILE A 70 7.347 2.081 7.078 1.00 0.21 H new ATOM 0 HA ILE A 70 6.109 -0.580 7.270 1.00 0.18 H new ATOM 0 HB ILE A 70 5.831 1.841 5.457 1.00 0.16 H new ATOM 0 HG12 ILE A 70 4.495 1.241 7.687 1.00 0.18 H new ATOM 0 HG13 ILE A 70 3.756 2.070 6.333 1.00 0.18 H new ATOM 0 HG21 ILE A 70 4.372 0.527 4.001 1.00 0.25 H new ATOM 0 HG22 ILE A 70 6.045 -0.080 3.989 1.00 0.25 H new ATOM 0 HG23 ILE A 70 4.792 -0.944 4.912 1.00 0.25 H new ATOM 0 HD11 ILE A 70 2.306 0.286 7.165 1.00 0.23 H new ATOM 0 HD12 ILE A 70 2.841 -0.068 5.505 1.00 0.23 H new ATOM 0 HD13 ILE A 70 3.592 -0.911 6.880 1.00 0.23 H new ATOM 1003 N TYR A 71 8.330 0.437 5.063 1.00 0.16 N ATOM 1004 CA TYR A 71 9.329 0.010 4.104 1.00 0.17 C ATOM 1005 C TYR A 71 10.724 0.396 4.588 1.00 0.27 C ATOM 1006 O TYR A 71 11.335 1.347 4.092 1.00 0.31 O ATOM 1007 CB TYR A 71 9.030 0.633 2.737 1.00 0.15 C ATOM 1008 CG TYR A 71 9.947 0.185 1.621 1.00 0.13 C ATOM 1009 CD1 TYR A 71 10.575 -1.050 1.647 1.00 0.15 C ATOM 1010 CD2 TYR A 71 10.167 1.005 0.531 1.00 0.13 C ATOM 1011 CE1 TYR A 71 11.402 -1.448 0.619 1.00 0.17 C ATOM 1012 CE2 TYR A 71 10.991 0.614 -0.502 1.00 0.14 C ATOM 1013 CZ TYR A 71 11.606 -0.611 -0.455 1.00 0.15 C ATOM 1014 OH TYR A 71 12.435 -0.997 -1.482 1.00 0.21 O ATOM 0 H TYR A 71 8.242 1.450 5.147 1.00 0.16 H new ATOM 0 HA TYR A 71 9.296 -1.075 4.006 1.00 0.17 H new ATOM 0 HB2 TYR A 71 8.003 0.395 2.462 1.00 0.15 H new ATOM 0 HB3 TYR A 71 9.093 1.718 2.826 1.00 0.15 H new ATOM 0 HD1 TYR A 71 10.414 -1.711 2.486 1.00 0.15 H new ATOM 0 HD2 TYR A 71 9.684 1.970 0.488 1.00 0.13 H new ATOM 0 HE1 TYR A 71 11.888 -2.412 0.656 1.00 0.17 H new ATOM 0 HE2 TYR A 71 11.152 1.269 -1.345 1.00 0.14 H new ATOM 0 HH TYR A 71 13.076 -0.281 -1.672 1.00 0.21 H new