USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 419 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 44 THR OG1 : rot 19:sc= -0.406 USER MOD Set 1.2: A 51 LYS NZ :NH3+ -155:sc= -0.57 (180deg=-2.44!) USER MOD Set 2.1: A 22 GLN : amide:sc= -0.0321 X(o=0.25,f=0.1) USER MOD Set 2.2: A 26 TYR OH : rot 148:sc= 0.281 USER MOD Single : A 1 THR N :NH3+ -95:sc= 0.985 (180deg=0.186) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.249 USER MOD Single : A 5 THR OG1 : rot -101:sc= 0.0296 USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= -4.87 K(o=-4.9,f=-17!) USER MOD Single : A 13 GLN : amide:sc= -0.354 K(o=-0.35,f=-5.3!) USER MOD Single : A 16 LYS NZ :NH3+ 162:sc= -0.872! (180deg=-2.84!) USER MOD Single : A 24 THR OG1 : rot 71:sc= 0.338 USER MOD Single : A 25 SER OG : rot 140:sc= 1.05 USER MOD Single : A 28 SER OG : rot 77:sc= 0.439 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.0439 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.05 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 100:sc= -1.04 USER MOD Single : A 47 TYR OH : rot 154:sc= 1.27 USER MOD Single : A 52 LYS NZ :NH3+ 169:sc= 1.89 (180deg=1.77) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0.139 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 9.228 10.525 7.194 1.00 0.00 N ATOM 2 CA THR A 1 9.439 9.243 6.554 1.00 0.00 C ATOM 3 C THR A 1 8.308 9.130 5.548 1.00 0.00 C ATOM 4 O THR A 1 7.393 9.938 5.637 1.00 0.00 O ATOM 5 CB THR A 1 9.366 8.179 7.664 1.00 0.00 C ATOM 6 OG1 THR A 1 9.781 8.858 8.844 1.00 0.00 O ATOM 7 CG2 THR A 1 10.253 6.963 7.351 1.00 0.00 C ATOM 0 H1 THR A 1 9.805 11.249 6.720 1.00 0.00 H new ATOM 0 H2 THR A 1 8.223 10.785 7.128 1.00 0.00 H new ATOM 0 H3 THR A 1 9.504 10.463 8.195 1.00 0.00 H new ATOM 0 HA THR A 1 10.395 9.121 6.044 1.00 0.00 H new ATOM 0 HB THR A 1 8.363 7.766 7.769 1.00 0.00 H new ATOM 0 HG1 THR A 1 9.759 8.238 9.603 1.00 0.00 H new ATOM 0 HG21 THR A 1 10.172 6.236 8.159 1.00 0.00 H new ATOM 0 HG22 THR A 1 9.926 6.505 6.417 1.00 0.00 H new ATOM 0 HG23 THR A 1 11.290 7.284 7.254 1.00 0.00 H new ATOM 17 N ALA A 2 8.414 8.156 4.631 1.00 0.00 N ATOM 18 CA ALA A 2 7.397 7.956 3.610 1.00 0.00 C ATOM 19 C ALA A 2 7.698 6.604 2.965 1.00 0.00 C ATOM 20 O ALA A 2 8.664 5.944 3.330 1.00 0.00 O ATOM 21 CB ALA A 2 7.470 9.079 2.559 1.00 0.00 C ATOM 0 H ALA A 2 9.194 7.501 4.583 1.00 0.00 H new ATOM 0 HA ALA A 2 6.395 7.975 4.038 1.00 0.00 H new ATOM 0 HB1 ALA A 2 6.704 8.918 1.801 1.00 0.00 H new ATOM 0 HB2 ALA A 2 7.305 10.042 3.043 1.00 0.00 H new ATOM 0 HB3 ALA A 2 8.453 9.074 2.088 1.00 0.00 H new ATOM 27 N LEU A 3 6.834 6.263 1.995 1.00 0.00 N ATOM 28 CA LEU A 3 6.978 5.069 1.185 1.00 0.00 C ATOM 29 C LEU A 3 7.311 5.607 -0.219 1.00 0.00 C ATOM 30 O LEU A 3 7.313 6.815 -0.416 1.00 0.00 O ATOM 31 CB LEU A 3 5.697 4.208 1.238 1.00 0.00 C ATOM 32 CG LEU A 3 5.297 3.630 2.622 1.00 0.00 C ATOM 33 CD1 LEU A 3 6.423 3.342 3.631 1.00 0.00 C ATOM 34 CD2 LEU A 3 4.216 4.492 3.273 1.00 0.00 C ATOM 0 H LEU A 3 6.013 6.821 1.759 1.00 0.00 H new ATOM 0 HA LEU A 3 7.759 4.394 1.535 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.867 4.811 0.869 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.819 3.376 0.545 1.00 0.00 H new ATOM 0 HG LEU A 3 4.924 2.637 2.370 1.00 0.00 H new ATOM 0 HD11 LEU A 3 5.994 2.943 4.550 1.00 0.00 H new ATOM 0 HD12 LEU A 3 7.114 2.614 3.207 1.00 0.00 H new ATOM 0 HD13 LEU A 3 6.959 4.265 3.852 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.949 4.070 4.242 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.592 5.506 3.409 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.334 4.515 2.632 1.00 0.00 H new ATOM 46 N PHE A 4 7.649 4.694 -1.154 1.00 0.00 N ATOM 47 CA PHE A 4 8.142 5.103 -2.474 1.00 0.00 C ATOM 48 C PHE A 4 7.439 4.228 -3.533 1.00 0.00 C ATOM 49 O PHE A 4 6.820 3.239 -3.171 1.00 0.00 O ATOM 50 CB PHE A 4 9.678 4.883 -2.420 1.00 0.00 C ATOM 51 CG PHE A 4 10.302 5.640 -1.274 1.00 0.00 C ATOM 52 CD1 PHE A 4 10.484 7.017 -1.360 1.00 0.00 C ATOM 53 CD2 PHE A 4 10.680 4.981 -0.106 1.00 0.00 C ATOM 54 CE1 PHE A 4 11.023 7.727 -0.295 1.00 0.00 C ATOM 55 CE2 PHE A 4 11.215 5.689 0.962 1.00 0.00 C ATOM 56 CZ PHE A 4 11.387 7.063 0.868 1.00 0.00 C ATOM 0 H PHE A 4 7.589 3.685 -1.017 1.00 0.00 H new ATOM 0 HA PHE A 4 7.934 6.141 -2.735 1.00 0.00 H new ATOM 0 HB2 PHE A 4 9.891 3.819 -2.315 1.00 0.00 H new ATOM 0 HB3 PHE A 4 10.127 5.207 -3.359 1.00 0.00 H new ATOM 0 HD1 PHE A 4 10.204 7.538 -2.263 1.00 0.00 H new ATOM 0 HD2 PHE A 4 10.556 3.911 -0.031 1.00 0.00 H new ATOM 0 HE1 PHE A 4 11.159 8.796 -0.372 1.00 0.00 H new ATOM 0 HE2 PHE A 4 11.497 5.170 1.866 1.00 0.00 H new ATOM 0 HZ PHE A 4 11.803 7.614 1.698 1.00 0.00 H new ATOM 66 N THR A 5 7.578 4.592 -4.832 1.00 0.00 N ATOM 67 CA THR A 5 6.965 3.821 -5.916 1.00 0.00 C ATOM 68 C THR A 5 7.928 2.715 -6.380 1.00 0.00 C ATOM 69 O THR A 5 7.550 1.591 -6.686 1.00 0.00 O ATOM 70 CB THR A 5 6.743 4.797 -7.081 1.00 0.00 C ATOM 71 OG1 THR A 5 7.954 5.546 -7.180 1.00 0.00 O ATOM 72 CG2 THR A 5 5.518 5.701 -6.844 1.00 0.00 C ATOM 0 H THR A 5 8.106 5.408 -5.141 1.00 0.00 H new ATOM 0 HA THR A 5 6.033 3.363 -5.585 1.00 0.00 H new ATOM 0 HB THR A 5 6.525 4.272 -8.011 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.831 6.424 -6.761 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.395 6.377 -7.690 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.625 5.084 -6.740 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.666 6.283 -5.934 1.00 0.00 H new ATOM 80 N MET A 6 9.201 3.125 -6.359 1.00 0.00 N ATOM 81 CA MET A 6 10.354 2.255 -6.610 1.00 0.00 C ATOM 82 C MET A 6 10.261 1.469 -7.936 1.00 0.00 C ATOM 83 O MET A 6 10.750 0.352 -8.036 1.00 0.00 O ATOM 84 CB MET A 6 10.539 1.246 -5.448 1.00 0.00 C ATOM 85 CG MET A 6 10.327 1.808 -4.036 1.00 0.00 C ATOM 86 SD MET A 6 10.746 0.588 -2.775 1.00 0.00 S ATOM 87 CE MET A 6 12.274 1.323 -2.170 1.00 0.00 C ATOM 0 H MET A 6 9.463 4.091 -6.163 1.00 0.00 H new ATOM 0 HA MET A 6 11.212 2.923 -6.683 1.00 0.00 H new ATOM 0 HB2 MET A 6 9.846 0.418 -5.597 1.00 0.00 H new ATOM 0 HB3 MET A 6 11.546 0.833 -5.507 1.00 0.00 H new ATOM 0 HG2 MET A 6 10.940 2.699 -3.901 1.00 0.00 H new ATOM 0 HG3 MET A 6 9.288 2.115 -3.917 1.00 0.00 H new ATOM 0 HE1 MET A 6 12.687 0.702 -1.375 1.00 0.00 H new ATOM 0 HE2 MET A 6 12.993 1.392 -2.987 1.00 0.00 H new ATOM 0 HE3 MET A 6 12.069 2.321 -1.781 1.00 0.00 H new ATOM 97 N GLY A 7 9.597 2.087 -8.931 1.00 0.00 N ATOM 98 CA GLY A 7 9.413 1.411 -10.218 1.00 0.00 C ATOM 99 C GLY A 7 7.952 1.478 -10.661 1.00 0.00 C ATOM 100 O GLY A 7 7.635 1.513 -11.842 1.00 0.00 O ATOM 0 H GLY A 7 9.193 3.022 -8.869 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.048 1.876 -10.972 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.725 0.370 -10.135 1.00 0.00 H new ATOM 104 N GLY A 8 7.090 1.493 -9.626 1.00 0.00 N ATOM 105 CA GLY A 8 5.653 1.570 -9.853 1.00 0.00 C ATOM 106 C GLY A 8 5.244 2.922 -10.482 1.00 0.00 C ATOM 107 O GLY A 8 6.092 3.731 -10.835 1.00 0.00 O ATOM 0 H GLY A 8 7.367 1.453 -8.645 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.344 0.756 -10.508 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.128 1.435 -8.908 1.00 0.00 H new ATOM 111 N ASN A 9 3.913 3.102 -10.645 1.00 0.00 N ATOM 112 CA ASN A 9 3.375 4.260 -11.359 1.00 0.00 C ATOM 113 C ASN A 9 2.673 5.214 -10.353 1.00 0.00 C ATOM 114 O ASN A 9 3.339 5.842 -9.539 1.00 0.00 O ATOM 115 CB ASN A 9 2.578 3.719 -12.586 1.00 0.00 C ATOM 116 CG ASN A 9 1.360 2.811 -12.289 1.00 0.00 C ATOM 117 OD1 ASN A 9 0.725 2.915 -11.254 1.00 0.00 O ATOM 118 ND2 ASN A 9 0.985 1.944 -13.239 1.00 0.00 N ATOM 0 H ASN A 9 3.204 2.459 -10.291 1.00 0.00 H new ATOM 0 HA ASN A 9 4.123 4.920 -11.798 1.00 0.00 H new ATOM 0 HB2 ASN A 9 2.230 4.573 -13.167 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.269 3.163 -13.220 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.159 1.361 -13.101 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.525 1.867 -14.101 1.00 0.00 H new ATOM 125 N ALA A 10 1.330 5.295 -10.426 1.00 0.00 N ATOM 126 CA ALA A 10 0.511 6.046 -9.446 1.00 0.00 C ATOM 127 C ALA A 10 0.796 7.545 -9.496 1.00 0.00 C ATOM 128 O ALA A 10 0.707 8.257 -8.504 1.00 0.00 O ATOM 129 CB ALA A 10 0.759 5.500 -8.029 1.00 0.00 C ATOM 0 H ALA A 10 0.782 4.846 -11.160 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.537 5.906 -9.710 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.154 6.057 -7.314 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.486 4.445 -7.992 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.813 5.611 -7.776 1.00 0.00 H new ATOM 135 N GLU A 11 1.178 7.970 -10.712 1.00 0.00 N ATOM 136 CA GLU A 11 1.507 9.365 -10.944 1.00 0.00 C ATOM 137 C GLU A 11 2.662 9.841 -10.022 1.00 0.00 C ATOM 138 O GLU A 11 2.780 11.016 -9.700 1.00 0.00 O ATOM 139 CB GLU A 11 0.237 10.238 -10.845 1.00 0.00 C ATOM 140 CG GLU A 11 -0.911 9.779 -11.776 1.00 0.00 C ATOM 141 CD GLU A 11 -1.858 8.741 -11.139 1.00 0.00 C ATOM 142 OE1 GLU A 11 -2.678 9.123 -10.308 1.00 0.00 O ATOM 143 OE2 GLU A 11 -1.794 7.559 -11.487 1.00 0.00 O ATOM 0 H GLU A 11 1.262 7.369 -11.532 1.00 0.00 H new ATOM 0 HA GLU A 11 1.886 9.475 -11.960 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.118 10.230 -9.815 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.497 11.269 -11.085 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.493 10.651 -12.076 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.482 9.355 -12.684 1.00 0.00 H new ATOM 150 N GLY A 12 3.509 8.856 -9.629 1.00 0.00 N ATOM 151 CA GLY A 12 4.670 9.148 -8.773 1.00 0.00 C ATOM 152 C GLY A 12 4.311 9.145 -7.273 1.00 0.00 C ATOM 153 O GLY A 12 5.178 9.339 -6.430 1.00 0.00 O ATOM 0 H GLY A 12 3.408 7.875 -9.888 1.00 0.00 H new ATOM 0 HA2 GLY A 12 5.450 8.409 -8.959 1.00 0.00 H new ATOM 0 HA3 GLY A 12 5.082 10.120 -9.043 1.00 0.00 H new ATOM 157 N GLN A 13 3.011 8.949 -6.966 1.00 0.00 N ATOM 158 CA GLN A 13 2.586 8.955 -5.569 1.00 0.00 C ATOM 159 C GLN A 13 3.125 7.691 -4.851 1.00 0.00 C ATOM 160 O GLN A 13 3.209 6.627 -5.448 1.00 0.00 O ATOM 161 CB GLN A 13 1.049 9.007 -5.471 1.00 0.00 C ATOM 162 CG GLN A 13 0.404 10.319 -5.974 1.00 0.00 C ATOM 163 CD GLN A 13 0.760 11.516 -5.064 1.00 0.00 C ATOM 164 OE1 GLN A 13 1.449 11.377 -4.064 1.00 0.00 O ATOM 165 NE2 GLN A 13 0.221 12.691 -5.425 1.00 0.00 N ATOM 0 H GLN A 13 2.268 8.791 -7.647 1.00 0.00 H new ATOM 0 HA GLN A 13 2.991 9.843 -5.083 1.00 0.00 H new ATOM 0 HB2 GLN A 13 0.636 8.175 -6.041 1.00 0.00 H new ATOM 0 HB3 GLN A 13 0.761 8.854 -4.431 1.00 0.00 H new ATOM 0 HG2 GLN A 13 0.739 10.523 -6.991 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -0.679 10.201 -6.013 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -0.347 12.753 -6.270 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.379 13.522 -4.854 1.00 0.00 H new ATOM 174 N PRO A 14 3.490 7.834 -3.547 1.00 0.00 N ATOM 175 CA PRO A 14 4.013 6.718 -2.758 1.00 0.00 C ATOM 176 C PRO A 14 2.872 5.826 -2.235 1.00 0.00 C ATOM 177 O PRO A 14 1.706 6.185 -2.333 1.00 0.00 O ATOM 178 CB PRO A 14 4.684 7.435 -1.582 1.00 0.00 C ATOM 179 CG PRO A 14 3.864 8.712 -1.373 1.00 0.00 C ATOM 180 CD PRO A 14 3.419 9.086 -2.789 1.00 0.00 C ATOM 0 HA PRO A 14 4.675 6.065 -3.327 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.680 6.813 -0.687 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.726 7.667 -1.804 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.011 8.539 -0.717 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.461 9.502 -0.918 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.408 9.493 -2.791 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.070 9.847 -3.220 1.00 0.00 H new ATOM 188 N CYS A 15 3.264 4.671 -1.643 1.00 0.00 N ATOM 189 CA CYS A 15 2.263 3.776 -1.050 1.00 0.00 C ATOM 190 C CYS A 15 1.350 4.551 -0.087 1.00 0.00 C ATOM 191 O CYS A 15 1.807 5.394 0.677 1.00 0.00 O ATOM 192 CB CYS A 15 2.922 2.703 -0.174 1.00 0.00 C ATOM 193 SG CYS A 15 3.970 1.511 -1.036 1.00 0.00 S ATOM 0 H CYS A 15 4.230 4.353 -1.568 1.00 0.00 H new ATOM 0 HA CYS A 15 1.718 3.339 -1.887 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.523 3.202 0.587 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.137 2.156 0.348 1.00 0.00 H new ATOM 198 N LYS A 16 0.054 4.205 -0.172 1.00 0.00 N ATOM 199 CA LYS A 16 -0.951 4.830 0.665 1.00 0.00 C ATOM 200 C LYS A 16 -1.627 3.740 1.477 1.00 0.00 C ATOM 201 O LYS A 16 -1.986 2.689 0.971 1.00 0.00 O ATOM 202 CB LYS A 16 -1.983 5.520 -0.238 1.00 0.00 C ATOM 203 CG LYS A 16 -2.934 6.506 0.469 1.00 0.00 C ATOM 204 CD LYS A 16 -2.164 7.656 1.121 1.00 0.00 C ATOM 205 CE LYS A 16 -2.019 7.519 2.645 1.00 0.00 C ATOM 206 NZ LYS A 16 -3.308 7.265 3.301 1.00 0.00 N ATOM 0 H LYS A 16 -0.308 3.498 -0.812 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.503 5.568 1.330 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.451 6.057 -1.023 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.583 4.752 -0.727 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.647 6.906 -0.252 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.511 5.977 1.227 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.171 7.716 0.675 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.671 8.594 0.896 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.331 6.705 2.872 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.580 8.430 3.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.143 6.882 4.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.842 8.154 3.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.853 6.578 2.742 1.00 0.00 H new ATOM 220 N PHE A 17 -1.760 4.067 2.766 1.00 0.00 N ATOM 221 CA PHE A 17 -2.395 3.182 3.722 1.00 0.00 C ATOM 222 C PHE A 17 -3.454 4.050 4.433 1.00 0.00 C ATOM 223 O PHE A 17 -3.161 5.205 4.751 1.00 0.00 O ATOM 224 CB PHE A 17 -1.309 2.667 4.695 1.00 0.00 C ATOM 225 CG PHE A 17 -0.183 1.936 3.995 1.00 0.00 C ATOM 226 CD1 PHE A 17 -0.439 0.886 3.120 1.00 0.00 C ATOM 227 CD2 PHE A 17 1.143 2.293 4.218 1.00 0.00 C ATOM 228 CE1 PHE A 17 0.598 0.211 2.494 1.00 0.00 C ATOM 229 CE2 PHE A 17 2.182 1.611 3.601 1.00 0.00 C ATOM 230 CZ PHE A 17 1.915 0.554 2.746 1.00 0.00 C ATOM 0 H PHE A 17 -1.431 4.946 3.164 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.867 2.308 3.274 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.897 3.510 5.250 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.769 2.000 5.424 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.460 0.592 2.925 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.367 3.114 4.882 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.376 -0.589 1.804 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.204 1.906 3.788 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.722 0.006 2.283 1.00 0.00 H new ATOM 240 N PRO A 18 -4.687 3.509 4.644 1.00 0.00 N ATOM 241 CA PRO A 18 -5.194 2.262 4.067 1.00 0.00 C ATOM 242 C PRO A 18 -5.667 2.507 2.617 1.00 0.00 C ATOM 243 O PRO A 18 -6.465 3.404 2.382 1.00 0.00 O ATOM 244 CB PRO A 18 -6.401 1.920 4.953 1.00 0.00 C ATOM 245 CG PRO A 18 -6.914 3.280 5.440 1.00 0.00 C ATOM 246 CD PRO A 18 -5.669 4.176 5.497 1.00 0.00 C ATOM 0 HA PRO A 18 -4.445 1.471 4.035 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.167 1.384 4.392 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.113 1.282 5.788 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.662 3.687 4.759 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.386 3.197 6.419 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.888 5.181 5.136 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.301 4.277 6.518 1.00 0.00 H new ATOM 254 N PHE A 19 -5.167 1.688 1.667 1.00 0.00 N ATOM 255 CA PHE A 19 -5.624 1.847 0.284 1.00 0.00 C ATOM 256 C PHE A 19 -6.709 0.783 0.043 1.00 0.00 C ATOM 257 O PHE A 19 -6.625 -0.343 0.516 1.00 0.00 O ATOM 258 CB PHE A 19 -4.528 1.738 -0.804 1.00 0.00 C ATOM 259 CG PHE A 19 -3.854 0.361 -0.903 1.00 0.00 C ATOM 260 CD1 PHE A 19 -2.850 -0.104 -0.030 1.00 0.00 C ATOM 261 CD2 PHE A 19 -4.256 -0.488 -1.944 1.00 0.00 C ATOM 262 CE1 PHE A 19 -2.233 -1.328 -0.242 1.00 0.00 C ATOM 263 CE2 PHE A 19 -3.637 -1.743 -2.144 1.00 0.00 C ATOM 264 CZ PHE A 19 -2.616 -2.141 -1.295 1.00 0.00 C ATOM 0 H PHE A 19 -4.482 0.949 1.825 1.00 0.00 H new ATOM 0 HA PHE A 19 -5.993 2.868 0.185 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.970 1.981 -1.770 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.763 2.488 -0.605 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.557 0.501 0.815 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.052 -0.178 -2.604 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.445 -1.651 0.422 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.957 -2.386 -2.951 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.119 -3.086 -1.455 1.00 0.00 H new ATOM 274 N ARG A 20 -7.739 1.213 -0.701 1.00 0.00 N ATOM 275 CA ARG A 20 -8.871 0.353 -1.017 1.00 0.00 C ATOM 276 C ARG A 20 -8.612 -0.282 -2.394 1.00 0.00 C ATOM 277 O ARG A 20 -8.325 0.410 -3.358 1.00 0.00 O ATOM 278 CB ARG A 20 -10.135 1.245 -1.011 1.00 0.00 C ATOM 279 CG ARG A 20 -11.469 0.587 -1.390 1.00 0.00 C ATOM 280 CD ARG A 20 -12.038 -0.383 -0.316 1.00 0.00 C ATOM 281 NE ARG A 20 -11.743 0.057 1.069 1.00 0.00 N ATOM 282 CZ ARG A 20 -12.359 1.114 1.637 1.00 0.00 C ATOM 283 NH1 ARG A 20 -13.191 1.874 0.932 1.00 0.00 N ATOM 284 NH2 ARG A 20 -12.108 1.377 2.915 1.00 0.00 N ATOM 0 H ARG A 20 -7.804 2.153 -1.092 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.008 -0.453 -0.296 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.241 1.671 -0.013 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.963 2.076 -1.695 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -12.204 1.369 -1.581 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.337 0.039 -2.323 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -13.117 -0.467 -0.444 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.620 -1.377 -0.473 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.050 -0.458 1.611 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -13.369 1.660 -0.049 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.651 2.671 1.372 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.464 0.786 3.440 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.560 2.170 3.371 1.00 0.00 H new ATOM 298 N PHE A 21 -8.717 -1.617 -2.435 1.00 0.00 N ATOM 299 CA PHE A 21 -8.528 -2.361 -3.677 1.00 0.00 C ATOM 300 C PHE A 21 -9.520 -3.519 -3.613 1.00 0.00 C ATOM 301 O PHE A 21 -9.708 -4.121 -2.566 1.00 0.00 O ATOM 302 CB PHE A 21 -7.084 -2.869 -3.755 1.00 0.00 C ATOM 303 CG PHE A 21 -6.880 -3.905 -4.829 1.00 0.00 C ATOM 304 CD1 PHE A 21 -7.153 -3.610 -6.153 1.00 0.00 C ATOM 305 CD2 PHE A 21 -6.399 -5.168 -4.514 1.00 0.00 C ATOM 306 CE1 PHE A 21 -6.883 -4.525 -7.162 1.00 0.00 C ATOM 307 CE2 PHE A 21 -6.123 -6.094 -5.512 1.00 0.00 C ATOM 308 CZ PHE A 21 -6.353 -5.768 -6.842 1.00 0.00 C ATOM 0 H PHE A 21 -8.931 -2.197 -1.624 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.699 -1.750 -4.563 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.418 -2.026 -3.940 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.802 -3.293 -2.791 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.583 -2.652 -6.406 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.237 -5.434 -3.480 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.085 -4.271 -8.192 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.730 -7.066 -5.254 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.121 -6.477 -7.623 1.00 0.00 H new ATOM 318 N GLN A 22 -10.179 -3.792 -4.746 1.00 0.00 N ATOM 319 CA GLN A 22 -11.206 -4.825 -4.781 1.00 0.00 C ATOM 320 C GLN A 22 -12.271 -4.564 -3.673 1.00 0.00 C ATOM 321 O GLN A 22 -12.789 -5.494 -3.063 1.00 0.00 O ATOM 322 CB GLN A 22 -10.648 -6.269 -4.611 1.00 0.00 C ATOM 323 CG GLN A 22 -9.599 -6.726 -5.651 1.00 0.00 C ATOM 324 CD GLN A 22 -8.820 -7.982 -5.203 1.00 0.00 C ATOM 325 OE1 GLN A 22 -8.703 -8.932 -5.964 1.00 0.00 O ATOM 326 NE2 GLN A 22 -8.283 -7.967 -3.975 1.00 0.00 N ATOM 0 H GLN A 22 -10.019 -3.317 -5.634 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.653 -4.765 -5.773 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -10.203 -6.349 -3.619 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -11.486 -6.965 -4.642 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -10.098 -6.932 -6.598 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.896 -5.913 -5.832 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.406 -7.152 -3.374 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.751 -8.771 -3.641 1.00 0.00 H new ATOM 335 N GLY A 23 -12.539 -3.263 -3.400 1.00 0.00 N ATOM 336 CA GLY A 23 -13.531 -2.947 -2.367 1.00 0.00 C ATOM 337 C GLY A 23 -13.139 -3.397 -0.936 1.00 0.00 C ATOM 338 O GLY A 23 -13.953 -3.355 -0.025 1.00 0.00 O ATOM 0 H GLY A 23 -12.104 -2.461 -3.857 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.700 -1.870 -2.361 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.477 -3.417 -2.635 1.00 0.00 H new ATOM 342 N THR A 24 -11.864 -3.807 -0.782 1.00 0.00 N ATOM 343 CA THR A 24 -11.310 -4.271 0.483 1.00 0.00 C ATOM 344 C THR A 24 -10.187 -3.288 0.882 1.00 0.00 C ATOM 345 O THR A 24 -9.523 -2.748 0.010 1.00 0.00 O ATOM 346 CB THR A 24 -10.792 -5.691 0.198 1.00 0.00 C ATOM 347 OG1 THR A 24 -11.804 -6.450 -0.448 1.00 0.00 O ATOM 348 CG2 THR A 24 -10.388 -6.434 1.475 1.00 0.00 C ATOM 0 H THR A 24 -11.191 -3.821 -1.548 1.00 0.00 H new ATOM 0 HA THR A 24 -12.020 -4.304 1.309 1.00 0.00 H new ATOM 0 HB THR A 24 -9.911 -5.583 -0.435 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.926 -6.121 -1.363 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.030 -7.431 1.218 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.596 -5.883 1.981 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.251 -6.518 2.136 1.00 0.00 H new ATOM 356 N SER A 25 -10.018 -3.027 2.199 1.00 0.00 N ATOM 357 CA SER A 25 -8.994 -2.069 2.629 1.00 0.00 C ATOM 358 C SER A 25 -7.704 -2.809 3.032 1.00 0.00 C ATOM 359 O SER A 25 -7.743 -3.837 3.694 1.00 0.00 O ATOM 360 CB SER A 25 -9.531 -1.217 3.784 1.00 0.00 C ATOM 361 OG SER A 25 -10.882 -0.831 3.559 1.00 0.00 O ATOM 0 H SER A 25 -10.559 -3.452 2.952 1.00 0.00 H new ATOM 0 HA SER A 25 -8.751 -1.405 1.799 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.462 -1.779 4.716 1.00 0.00 H new ATOM 0 HB3 SER A 25 -8.911 -0.328 3.901 1.00 0.00 H new ATOM 0 HG SER A 25 -11.383 -0.888 4.399 1.00 0.00 H new ATOM 367 N TYR A 26 -6.584 -2.223 2.573 1.00 0.00 N ATOM 368 CA TYR A 26 -5.240 -2.751 2.760 1.00 0.00 C ATOM 369 C TYR A 26 -4.384 -1.692 3.466 1.00 0.00 C ATOM 370 O TYR A 26 -4.305 -0.560 3.011 1.00 0.00 O ATOM 371 CB TYR A 26 -4.613 -2.964 1.375 1.00 0.00 C ATOM 372 CG TYR A 26 -5.280 -4.036 0.561 1.00 0.00 C ATOM 373 CD1 TYR A 26 -6.528 -3.840 -0.019 1.00 0.00 C ATOM 374 CD2 TYR A 26 -4.636 -5.247 0.355 1.00 0.00 C ATOM 375 CE1 TYR A 26 -7.117 -4.853 -0.755 1.00 0.00 C ATOM 376 CE2 TYR A 26 -5.218 -6.244 -0.410 1.00 0.00 C ATOM 377 CZ TYR A 26 -6.480 -6.062 -0.950 1.00 0.00 C ATOM 378 OH TYR A 26 -7.123 -7.033 -1.694 1.00 0.00 O ATOM 0 H TYR A 26 -6.599 -1.348 2.050 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.284 -3.675 3.336 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.651 -2.025 0.822 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.560 -3.218 1.499 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.038 -2.896 0.105 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -3.666 -5.415 0.798 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.095 -4.695 -1.186 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -4.686 -7.167 -0.586 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.459 -7.569 -2.176 1.00 0.00 H new ATOM 388 N ASP A 27 -3.740 -2.113 4.571 1.00 0.00 N ATOM 389 CA ASP A 27 -2.885 -1.206 5.342 1.00 0.00 C ATOM 390 C ASP A 27 -1.447 -1.766 5.393 1.00 0.00 C ATOM 391 O ASP A 27 -0.730 -1.642 6.376 1.00 0.00 O ATOM 392 CB ASP A 27 -3.517 -1.019 6.737 1.00 0.00 C ATOM 393 CG ASP A 27 -3.197 0.363 7.331 1.00 0.00 C ATOM 394 OD1 ASP A 27 -3.661 1.357 6.773 1.00 0.00 O ATOM 395 OD2 ASP A 27 -2.505 0.435 8.343 1.00 0.00 O ATOM 0 H ASP A 27 -3.797 -3.062 4.941 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.815 -0.225 4.873 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -4.598 -1.142 6.665 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -3.152 -1.796 7.408 1.00 0.00 H new ATOM 400 N SER A 28 -1.060 -2.414 4.274 1.00 0.00 N ATOM 401 CA SER A 28 0.267 -3.006 4.207 1.00 0.00 C ATOM 402 C SER A 28 0.557 -3.286 2.737 1.00 0.00 C ATOM 403 O SER A 28 -0.328 -3.178 1.895 1.00 0.00 O ATOM 404 CB SER A 28 0.229 -4.350 4.978 1.00 0.00 C ATOM 405 OG SER A 28 -0.654 -5.280 4.360 1.00 0.00 O ATOM 0 H SER A 28 -1.633 -2.532 3.439 1.00 0.00 H new ATOM 0 HA SER A 28 1.026 -2.351 4.635 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.232 -4.774 5.023 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.088 -4.173 6.006 1.00 0.00 H new ATOM 0 HG SER A 28 -0.224 -5.661 3.566 1.00 0.00 H new ATOM 411 N CYS A 29 1.797 -3.754 2.500 1.00 0.00 N ATOM 412 CA CYS A 29 2.127 -4.294 1.189 1.00 0.00 C ATOM 413 C CYS A 29 1.131 -5.442 0.861 1.00 0.00 C ATOM 414 O CYS A 29 0.648 -6.096 1.784 1.00 0.00 O ATOM 415 CB CYS A 29 3.470 -5.036 1.311 1.00 0.00 C ATOM 416 SG CYS A 29 4.864 -3.999 1.784 1.00 0.00 S ATOM 0 H CYS A 29 2.557 -3.766 3.180 1.00 0.00 H new ATOM 0 HA CYS A 29 2.122 -3.486 0.458 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.363 -5.834 2.046 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.695 -5.510 0.356 1.00 0.00 H new ATOM 421 N THR A 30 0.905 -5.699 -0.443 1.00 0.00 N ATOM 422 CA THR A 30 0.174 -6.899 -0.850 1.00 0.00 C ATOM 423 C THR A 30 0.958 -7.521 -2.016 1.00 0.00 C ATOM 424 O THR A 30 1.834 -6.895 -2.599 1.00 0.00 O ATOM 425 CB THR A 30 -1.296 -6.610 -1.224 1.00 0.00 C ATOM 426 OG1 THR A 30 -1.968 -7.833 -1.517 1.00 0.00 O ATOM 427 CG2 THR A 30 -1.437 -5.744 -2.491 1.00 0.00 C ATOM 0 H THR A 30 1.213 -5.103 -1.211 1.00 0.00 H new ATOM 0 HA THR A 30 0.107 -7.596 -0.014 1.00 0.00 H new ATOM 0 HB THR A 30 -1.720 -6.084 -0.369 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.901 -7.646 -1.752 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.493 -5.576 -2.701 1.00 0.00 H new ATOM 0 HG22 THR A 30 -0.942 -4.786 -2.334 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.976 -6.257 -3.335 1.00 0.00 H new ATOM 435 N THR A 31 0.550 -8.756 -2.339 1.00 0.00 N ATOM 436 CA THR A 31 1.105 -9.477 -3.480 1.00 0.00 C ATOM 437 C THR A 31 -0.036 -10.008 -4.375 1.00 0.00 C ATOM 438 O THR A 31 0.193 -10.750 -5.322 1.00 0.00 O ATOM 439 CB THR A 31 2.036 -10.607 -2.986 1.00 0.00 C ATOM 440 OG1 THR A 31 2.427 -10.318 -1.649 1.00 0.00 O ATOM 441 CG2 THR A 31 3.276 -10.724 -3.883 1.00 0.00 C ATOM 0 H THR A 31 -0.163 -9.272 -1.823 1.00 0.00 H new ATOM 0 HA THR A 31 1.706 -8.801 -4.088 1.00 0.00 H new ATOM 0 HB THR A 31 1.504 -11.558 -3.026 1.00 0.00 H new ATOM 0 HG1 THR A 31 3.017 -11.028 -1.320 1.00 0.00 H new ATOM 0 HG21 THR A 31 3.916 -11.526 -3.516 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.967 -10.946 -4.904 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.827 -9.784 -3.867 1.00 0.00 H new ATOM 449 N GLU A 32 -1.284 -9.614 -4.034 1.00 0.00 N ATOM 450 CA GLU A 32 -2.425 -10.107 -4.795 1.00 0.00 C ATOM 451 C GLU A 32 -2.342 -9.655 -6.264 1.00 0.00 C ATOM 452 O GLU A 32 -2.413 -8.473 -6.572 1.00 0.00 O ATOM 453 CB GLU A 32 -3.715 -9.602 -4.134 1.00 0.00 C ATOM 454 CG GLU A 32 -3.987 -10.315 -2.798 1.00 0.00 C ATOM 455 CD GLU A 32 -5.173 -9.687 -2.055 1.00 0.00 C ATOM 456 OE1 GLU A 32 -6.203 -9.436 -2.674 1.00 0.00 O ATOM 457 OE2 GLU A 32 -5.060 -9.437 -0.859 1.00 0.00 O ATOM 0 H GLU A 32 -1.510 -8.981 -3.266 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.421 -11.197 -4.793 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.641 -8.528 -3.965 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.556 -9.761 -4.809 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.190 -11.370 -2.982 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.097 -10.266 -2.171 1.00 0.00 H new ATOM 464 N GLY A 33 -2.192 -10.667 -7.140 1.00 0.00 N ATOM 465 CA GLY A 33 -2.138 -10.414 -8.576 1.00 0.00 C ATOM 466 C GLY A 33 -0.719 -10.477 -9.157 1.00 0.00 C ATOM 467 O GLY A 33 -0.563 -10.518 -10.370 1.00 0.00 O ATOM 0 H GLY A 33 -2.108 -11.649 -6.876 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.765 -11.144 -9.089 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -2.562 -9.431 -8.780 1.00 0.00 H new ATOM 471 N ARG A 34 0.299 -10.486 -8.270 1.00 0.00 N ATOM 472 CA ARG A 34 1.677 -10.551 -8.804 1.00 0.00 C ATOM 473 C ARG A 34 2.382 -11.806 -8.278 1.00 0.00 C ATOM 474 O ARG A 34 2.605 -11.981 -7.088 1.00 0.00 O ATOM 475 CB ARG A 34 2.455 -9.300 -8.385 1.00 0.00 C ATOM 476 CG ARG A 34 1.836 -8.032 -9.001 1.00 0.00 C ATOM 477 CD ARG A 34 2.869 -6.906 -9.211 1.00 0.00 C ATOM 478 NE ARG A 34 3.694 -7.227 -10.390 1.00 0.00 N ATOM 479 CZ ARG A 34 3.418 -6.764 -11.634 1.00 0.00 C ATOM 480 NH1 ARG A 34 2.370 -5.974 -11.856 1.00 0.00 N ATOM 481 NH2 ARG A 34 4.204 -7.114 -12.644 1.00 0.00 N ATOM 0 H ARG A 34 0.209 -10.452 -7.255 1.00 0.00 H new ATOM 0 HA ARG A 34 1.636 -10.598 -9.892 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.458 -9.216 -7.298 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.494 -9.391 -8.700 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.380 -8.284 -9.958 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.038 -7.671 -8.353 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.362 -5.952 -9.354 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.499 -6.803 -8.327 1.00 0.00 H new ATOM 0 HE ARG A 34 4.510 -7.825 -10.264 1.00 0.00 H new ATOM 0 HH11 ARG A 34 1.759 -5.708 -11.084 1.00 0.00 H new ATOM 0 HH12 ARG A 34 2.178 -5.635 -12.799 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.005 -7.724 -12.479 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.008 -6.773 -13.585 1.00 0.00 H new ATOM 495 N THR A 35 2.750 -12.647 -9.256 1.00 0.00 N ATOM 496 CA THR A 35 3.439 -13.901 -9.003 1.00 0.00 C ATOM 497 C THR A 35 4.891 -13.813 -9.511 1.00 0.00 C ATOM 498 O THR A 35 5.536 -14.820 -9.775 1.00 0.00 O ATOM 499 CB THR A 35 2.652 -14.972 -9.774 1.00 0.00 C ATOM 500 OG1 THR A 35 2.328 -14.407 -11.038 1.00 0.00 O ATOM 501 CG2 THR A 35 1.362 -15.353 -9.030 1.00 0.00 C ATOM 0 H THR A 35 2.573 -12.467 -10.244 1.00 0.00 H new ATOM 0 HA THR A 35 3.486 -14.137 -7.940 1.00 0.00 H new ATOM 0 HB THR A 35 3.247 -15.879 -9.878 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.824 -15.059 -11.568 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.825 -16.113 -9.598 1.00 0.00 H new ATOM 0 HG22 THR A 35 1.613 -15.746 -8.045 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.732 -14.470 -8.919 1.00 0.00 H new ATOM 509 N ASP A 36 5.365 -12.553 -9.616 1.00 0.00 N ATOM 510 CA ASP A 36 6.706 -12.264 -10.118 1.00 0.00 C ATOM 511 C ASP A 36 7.670 -11.845 -8.987 1.00 0.00 C ATOM 512 O ASP A 36 8.836 -11.555 -9.229 1.00 0.00 O ATOM 513 CB ASP A 36 6.606 -11.167 -11.196 1.00 0.00 C ATOM 514 CG ASP A 36 5.989 -9.842 -10.711 1.00 0.00 C ATOM 515 OD1 ASP A 36 5.736 -9.675 -9.520 1.00 0.00 O ATOM 516 OD2 ASP A 36 5.761 -8.967 -11.540 1.00 0.00 O ATOM 0 H ASP A 36 4.830 -11.725 -9.357 1.00 0.00 H new ATOM 0 HA ASP A 36 7.121 -13.173 -10.554 1.00 0.00 H new ATOM 0 HB2 ASP A 36 7.604 -10.966 -11.584 1.00 0.00 H new ATOM 0 HB3 ASP A 36 6.011 -11.546 -12.027 1.00 0.00 H new ATOM 521 N GLY A 37 7.139 -11.861 -7.743 1.00 0.00 N ATOM 522 CA GLY A 37 7.961 -11.553 -6.576 1.00 0.00 C ATOM 523 C GLY A 37 7.776 -10.126 -6.056 1.00 0.00 C ATOM 524 O GLY A 37 8.133 -9.818 -4.924 1.00 0.00 O ATOM 0 H GLY A 37 6.165 -12.080 -7.535 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.722 -12.256 -5.778 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.010 -11.705 -6.830 1.00 0.00 H new ATOM 528 N TYR A 38 7.243 -9.257 -6.930 1.00 0.00 N ATOM 529 CA TYR A 38 7.161 -7.850 -6.552 1.00 0.00 C ATOM 530 C TYR A 38 5.850 -7.546 -5.813 1.00 0.00 C ATOM 531 O TYR A 38 4.772 -7.455 -6.385 1.00 0.00 O ATOM 532 CB TYR A 38 7.414 -6.983 -7.798 1.00 0.00 C ATOM 533 CG TYR A 38 8.615 -7.518 -8.541 1.00 0.00 C ATOM 534 CD1 TYR A 38 9.831 -7.727 -7.904 1.00 0.00 C ATOM 535 CD2 TYR A 38 8.523 -7.890 -9.870 1.00 0.00 C ATOM 536 CE1 TYR A 38 10.881 -8.339 -8.550 1.00 0.00 C ATOM 537 CE2 TYR A 38 9.570 -8.505 -10.518 1.00 0.00 C ATOM 538 CZ TYR A 38 10.760 -8.749 -9.862 1.00 0.00 C ATOM 539 OH TYR A 38 11.803 -9.396 -10.490 1.00 0.00 O ATOM 0 H TYR A 38 6.882 -9.492 -7.854 1.00 0.00 H new ATOM 0 HA TYR A 38 7.939 -7.601 -5.830 1.00 0.00 H new ATOM 0 HB2 TYR A 38 6.537 -6.992 -8.446 1.00 0.00 H new ATOM 0 HB3 TYR A 38 7.584 -5.947 -7.506 1.00 0.00 H new ATOM 0 HD1 TYR A 38 9.955 -7.403 -6.881 1.00 0.00 H new ATOM 0 HD2 TYR A 38 7.609 -7.694 -10.411 1.00 0.00 H new ATOM 0 HE1 TYR A 38 11.810 -8.500 -8.024 1.00 0.00 H new ATOM 0 HE2 TYR A 38 9.459 -8.800 -11.551 1.00 0.00 H new ATOM 0 HH TYR A 38 11.546 -9.614 -11.410 1.00 0.00 H new ATOM 549 N ARG A 39 6.041 -7.374 -4.490 1.00 0.00 N ATOM 550 CA ARG A 39 4.894 -6.972 -3.640 1.00 0.00 C ATOM 551 C ARG A 39 4.567 -5.520 -4.032 1.00 0.00 C ATOM 552 O ARG A 39 5.473 -4.707 -4.180 1.00 0.00 O ATOM 553 CB ARG A 39 5.355 -6.989 -2.171 1.00 0.00 C ATOM 554 CG ARG A 39 5.730 -8.373 -1.618 1.00 0.00 C ATOM 555 CD ARG A 39 5.902 -8.359 -0.070 1.00 0.00 C ATOM 556 NE ARG A 39 6.202 -7.027 0.477 1.00 0.00 N ATOM 557 CZ ARG A 39 7.408 -6.430 0.354 1.00 0.00 C ATOM 558 NH1 ARG A 39 8.425 -7.088 -0.190 1.00 0.00 N ATOM 559 NH2 ARG A 39 7.569 -5.182 0.778 1.00 0.00 N ATOM 0 H ARG A 39 6.928 -7.498 -4.003 1.00 0.00 H new ATOM 0 HA ARG A 39 4.036 -7.632 -3.766 1.00 0.00 H new ATOM 0 HB2 ARG A 39 6.217 -6.330 -2.070 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.560 -6.572 -1.553 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.958 -9.093 -1.890 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.657 -8.709 -2.082 1.00 0.00 H new ATOM 0 HD2 ARG A 39 4.989 -8.735 0.392 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.704 -9.044 0.204 1.00 0.00 H new ATOM 0 HE ARG A 39 5.463 -6.529 0.974 1.00 0.00 H new ATOM 0 HH11 ARG A 39 8.297 -8.046 -0.516 1.00 0.00 H new ATOM 0 HH12 ARG A 39 9.334 -6.635 -0.282 1.00 0.00 H new ATOM 0 HH21 ARG A 39 6.785 -4.679 1.194 1.00 0.00 H new ATOM 0 HH22 ARG A 39 8.477 -4.726 0.688 1.00 0.00 H new ATOM 573 N TRP A 40 3.263 -5.238 -4.218 1.00 0.00 N ATOM 574 CA TRP A 40 2.834 -3.912 -4.627 1.00 0.00 C ATOM 575 C TRP A 40 1.912 -3.309 -3.555 1.00 0.00 C ATOM 576 O TRP A 40 1.361 -4.008 -2.714 1.00 0.00 O ATOM 577 CB TRP A 40 2.176 -3.998 -6.012 1.00 0.00 C ATOM 578 CG TRP A 40 0.861 -4.753 -5.981 1.00 0.00 C ATOM 579 CD1 TRP A 40 0.706 -6.136 -6.119 1.00 0.00 C ATOM 580 CD2 TRP A 40 -0.471 -4.206 -5.851 1.00 0.00 C ATOM 581 NE1 TRP A 40 -0.612 -6.441 -6.097 1.00 0.00 N ATOM 582 CE2 TRP A 40 -1.367 -5.292 -5.934 1.00 0.00 C ATOM 583 CE3 TRP A 40 -0.957 -2.939 -5.670 1.00 0.00 C ATOM 584 CZ2 TRP A 40 -2.713 -5.085 -5.848 1.00 0.00 C ATOM 585 CZ3 TRP A 40 -2.335 -2.715 -5.573 1.00 0.00 C ATOM 586 CH2 TRP A 40 -3.212 -3.796 -5.668 1.00 0.00 C ATOM 0 H TRP A 40 2.506 -5.910 -4.090 1.00 0.00 H new ATOM 0 HA TRP A 40 3.688 -3.240 -4.717 1.00 0.00 H new ATOM 0 HB2 TRP A 40 2.005 -2.991 -6.393 1.00 0.00 H new ATOM 0 HB3 TRP A 40 2.858 -4.490 -6.705 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.511 -6.848 -6.226 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -0.994 -7.382 -6.188 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.272 -2.107 -5.602 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -3.393 -5.921 -5.920 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.716 -1.715 -5.426 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.278 -3.634 -5.602 1.00 0.00 H new ATOM 597 N CYS A 41 1.780 -1.975 -3.631 1.00 0.00 N ATOM 598 CA CYS A 41 0.895 -1.223 -2.761 1.00 0.00 C ATOM 599 C CYS A 41 0.105 -0.259 -3.662 1.00 0.00 C ATOM 600 O CYS A 41 0.575 0.119 -4.732 1.00 0.00 O ATOM 601 CB CYS A 41 1.745 -0.470 -1.735 1.00 0.00 C ATOM 602 SG CYS A 41 2.783 0.792 -2.528 1.00 0.00 S ATOM 0 H CYS A 41 2.289 -1.398 -4.301 1.00 0.00 H new ATOM 0 HA CYS A 41 0.202 -1.862 -2.213 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.095 0.002 -0.999 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.377 -1.176 -1.196 1.00 0.00 H new ATOM 607 N GLY A 42 -1.099 0.125 -3.193 1.00 0.00 N ATOM 608 CA GLY A 42 -1.878 1.114 -3.918 1.00 0.00 C ATOM 609 C GLY A 42 -1.555 2.487 -3.343 1.00 0.00 C ATOM 610 O GLY A 42 -0.962 2.597 -2.276 1.00 0.00 O ATOM 0 H GLY A 42 -1.532 -0.229 -2.340 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.640 1.081 -4.981 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.943 0.903 -3.824 1.00 0.00 H new ATOM 614 N THR A 43 -1.974 3.519 -4.100 1.00 0.00 N ATOM 615 CA THR A 43 -1.831 4.895 -3.634 1.00 0.00 C ATOM 616 C THR A 43 -3.223 5.513 -3.707 1.00 0.00 C ATOM 617 O THR A 43 -4.135 4.919 -4.275 1.00 0.00 O ATOM 618 CB THR A 43 -0.674 5.699 -4.253 1.00 0.00 C ATOM 619 OG1 THR A 43 -1.046 6.509 -5.355 1.00 0.00 O ATOM 620 CG2 THR A 43 0.467 4.771 -4.657 1.00 0.00 C ATOM 0 H THR A 43 -2.406 3.421 -5.019 1.00 0.00 H new ATOM 0 HA THR A 43 -1.483 4.915 -2.601 1.00 0.00 H new ATOM 0 HB THR A 43 -0.348 6.383 -3.470 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.158 7.436 -5.057 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.276 5.357 -5.093 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.835 4.242 -3.778 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.107 4.049 -5.390 1.00 0.00 H new ATOM 628 N THR A 44 -3.332 6.684 -3.043 1.00 0.00 N ATOM 629 CA THR A 44 -4.624 7.319 -2.800 1.00 0.00 C ATOM 630 C THR A 44 -5.404 6.372 -1.859 1.00 0.00 C ATOM 631 O THR A 44 -5.092 5.193 -1.745 1.00 0.00 O ATOM 632 CB THR A 44 -5.405 7.784 -4.064 1.00 0.00 C ATOM 633 OG1 THR A 44 -5.546 6.850 -5.105 1.00 0.00 O ATOM 634 CG2 THR A 44 -4.741 8.972 -4.766 1.00 0.00 C ATOM 0 H THR A 44 -2.535 7.200 -2.670 1.00 0.00 H new ATOM 0 HA THR A 44 -4.467 8.286 -2.322 1.00 0.00 H new ATOM 0 HB THR A 44 -6.374 8.001 -3.615 1.00 0.00 H new ATOM 0 HG1 THR A 44 -5.395 5.947 -4.757 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.329 9.253 -5.640 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.686 9.816 -4.079 1.00 0.00 H new ATOM 0 HG23 THR A 44 -3.735 8.693 -5.080 1.00 0.00 H new ATOM 642 N GLU A 45 -6.409 6.919 -1.156 1.00 0.00 N ATOM 643 CA GLU A 45 -7.119 6.027 -0.242 1.00 0.00 C ATOM 644 C GLU A 45 -7.889 4.917 -1.011 1.00 0.00 C ATOM 645 O GLU A 45 -8.317 3.922 -0.439 1.00 0.00 O ATOM 646 CB GLU A 45 -7.999 6.832 0.729 1.00 0.00 C ATOM 647 CG GLU A 45 -7.292 8.052 1.373 1.00 0.00 C ATOM 648 CD GLU A 45 -5.942 7.771 2.071 1.00 0.00 C ATOM 649 OE1 GLU A 45 -5.651 6.639 2.452 1.00 0.00 O ATOM 650 OE2 GLU A 45 -5.154 8.700 2.244 1.00 0.00 O ATOM 0 H GLU A 45 -6.725 7.888 -1.196 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.389 5.500 0.372 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -8.883 7.180 0.195 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -8.346 6.168 1.521 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -7.127 8.800 0.598 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -7.970 8.494 2.104 1.00 0.00 H new ATOM 657 N ASP A 46 -8.015 5.137 -2.342 1.00 0.00 N ATOM 658 CA ASP A 46 -8.634 4.164 -3.238 1.00 0.00 C ATOM 659 C ASP A 46 -7.708 3.924 -4.451 1.00 0.00 C ATOM 660 O ASP A 46 -7.196 4.864 -5.044 1.00 0.00 O ATOM 661 CB ASP A 46 -10.052 4.621 -3.631 1.00 0.00 C ATOM 662 CG ASP A 46 -10.818 3.477 -4.298 1.00 0.00 C ATOM 663 OD1 ASP A 46 -10.509 3.167 -5.443 1.00 0.00 O ATOM 664 OD2 ASP A 46 -11.705 2.909 -3.665 1.00 0.00 O ATOM 0 H ASP A 46 -7.692 5.985 -2.807 1.00 0.00 H new ATOM 0 HA ASP A 46 -8.756 3.206 -2.732 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -10.590 4.959 -2.745 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -9.991 5.471 -4.311 1.00 0.00 H new ATOM 669 N TYR A 47 -7.517 2.626 -4.766 1.00 0.00 N ATOM 670 CA TYR A 47 -6.695 2.191 -5.902 1.00 0.00 C ATOM 671 C TYR A 47 -7.577 1.965 -7.136 1.00 0.00 C ATOM 672 O TYR A 47 -7.201 2.333 -8.239 1.00 0.00 O ATOM 673 CB TYR A 47 -5.921 0.890 -5.553 1.00 0.00 C ATOM 674 CG TYR A 47 -5.192 0.225 -6.708 1.00 0.00 C ATOM 675 CD1 TYR A 47 -5.858 -0.645 -7.566 1.00 0.00 C ATOM 676 CD2 TYR A 47 -3.831 0.411 -6.916 1.00 0.00 C ATOM 677 CE1 TYR A 47 -5.176 -1.348 -8.547 1.00 0.00 C ATOM 678 CE2 TYR A 47 -3.147 -0.306 -7.888 1.00 0.00 C ATOM 679 CZ TYR A 47 -3.817 -1.197 -8.708 1.00 0.00 C ATOM 680 OH TYR A 47 -3.178 -1.953 -9.673 1.00 0.00 O ATOM 0 H TYR A 47 -7.929 1.856 -4.239 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.970 2.975 -6.123 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.195 1.120 -4.774 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.625 0.173 -5.131 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -6.925 -0.775 -7.466 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -3.295 1.127 -6.310 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -5.718 -2.023 -9.193 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -2.082 -0.167 -8.005 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.370 -1.486 -9.973 1.00 0.00 H new ATOM 690 N ASP A 48 -8.737 1.315 -6.908 1.00 0.00 N ATOM 691 CA ASP A 48 -9.620 0.912 -7.999 1.00 0.00 C ATOM 692 C ASP A 48 -9.968 2.087 -8.942 1.00 0.00 C ATOM 693 O ASP A 48 -10.049 1.938 -10.154 1.00 0.00 O ATOM 694 CB ASP A 48 -10.904 0.253 -7.423 1.00 0.00 C ATOM 695 CG ASP A 48 -10.612 -1.012 -6.578 1.00 0.00 C ATOM 696 OD1 ASP A 48 -9.787 -1.826 -6.989 1.00 0.00 O ATOM 697 OD2 ASP A 48 -11.211 -1.194 -5.515 1.00 0.00 O ATOM 0 H ASP A 48 -9.075 1.063 -5.979 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.086 0.181 -8.606 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.433 0.980 -6.807 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.569 -0.012 -8.245 1.00 0.00 H new ATOM 702 N ARG A 49 -10.183 3.251 -8.304 1.00 0.00 N ATOM 703 CA ARG A 49 -10.547 4.473 -9.016 1.00 0.00 C ATOM 704 C ARG A 49 -9.395 5.007 -9.910 1.00 0.00 C ATOM 705 O ARG A 49 -9.558 5.143 -11.116 1.00 0.00 O ATOM 706 CB ARG A 49 -11.068 5.503 -7.986 1.00 0.00 C ATOM 707 CG ARG A 49 -11.615 6.818 -8.564 1.00 0.00 C ATOM 708 CD ARG A 49 -10.562 7.947 -8.629 1.00 0.00 C ATOM 709 NE ARG A 49 -11.115 9.181 -8.067 1.00 0.00 N ATOM 710 CZ ARG A 49 -10.428 10.347 -8.001 1.00 0.00 C ATOM 711 NH1 ARG A 49 -9.193 10.445 -8.475 1.00 0.00 N ATOM 712 NH2 ARG A 49 -11.005 11.410 -7.447 1.00 0.00 N ATOM 0 H ARG A 49 -10.109 3.364 -7.293 1.00 0.00 H new ATOM 0 HA ARG A 49 -11.349 4.261 -9.724 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -11.856 5.032 -7.398 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -10.257 5.741 -7.298 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -12.000 6.633 -9.567 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -12.456 7.151 -7.956 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -9.669 7.655 -8.077 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -10.258 8.113 -9.663 1.00 0.00 H new ATOM 0 HE ARG A 49 -12.069 9.162 -7.706 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -8.744 9.633 -8.899 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -8.693 11.332 -8.416 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -11.954 11.341 -7.078 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -10.499 12.294 -7.391 1.00 0.00 H new ATOM 726 N ASP A 50 -8.253 5.328 -9.264 1.00 0.00 N ATOM 727 CA ASP A 50 -7.125 5.913 -10.010 1.00 0.00 C ATOM 728 C ASP A 50 -5.934 4.985 -10.260 1.00 0.00 C ATOM 729 O ASP A 50 -5.283 5.052 -11.304 1.00 0.00 O ATOM 730 CB ASP A 50 -6.399 7.017 -9.197 1.00 0.00 C ATOM 731 CG ASP A 50 -7.017 8.401 -9.254 1.00 0.00 C ATOM 732 OD1 ASP A 50 -7.915 8.647 -10.047 1.00 0.00 O ATOM 733 OD2 ASP A 50 -6.565 9.244 -8.483 1.00 0.00 O ATOM 0 H ASP A 50 -8.092 5.197 -8.265 1.00 0.00 H new ATOM 0 HA ASP A 50 -7.632 6.221 -10.925 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -6.356 6.703 -8.154 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -5.371 7.085 -9.552 1.00 0.00 H new ATOM 738 N LYS A 51 -5.526 4.361 -9.129 1.00 0.00 N ATOM 739 CA LYS A 51 -4.178 3.828 -9.118 1.00 0.00 C ATOM 740 C LYS A 51 -4.034 2.629 -10.060 1.00 0.00 C ATOM 741 O LYS A 51 -4.956 2.012 -10.570 1.00 0.00 O ATOM 742 CB LYS A 51 -3.431 3.615 -7.746 1.00 0.00 C ATOM 743 CG LYS A 51 -2.764 4.943 -7.248 1.00 0.00 C ATOM 744 CD LYS A 51 -3.658 6.188 -7.181 1.00 0.00 C ATOM 745 CE LYS A 51 -3.240 7.271 -8.184 1.00 0.00 C ATOM 746 NZ LYS A 51 -4.004 8.522 -8.129 1.00 0.00 N ATOM 0 H LYS A 51 -6.076 4.228 -8.280 1.00 0.00 H new ATOM 0 HA LYS A 51 -3.617 4.680 -9.501 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -4.137 3.257 -6.997 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -2.669 2.844 -7.860 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -2.356 4.765 -6.253 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -1.922 5.166 -7.903 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -4.691 5.899 -7.374 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -3.625 6.600 -6.172 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -2.187 7.503 -8.022 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -3.324 6.860 -9.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -3.961 8.996 -9.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -4.995 8.313 -7.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -3.598 9.145 -7.401 1.00 0.00 H new ATOM 760 N LYS A 52 -2.734 2.493 -10.302 1.00 0.00 N ATOM 761 CA LYS A 52 -2.108 1.588 -11.227 1.00 0.00 C ATOM 762 C LYS A 52 -1.137 0.705 -10.433 1.00 0.00 C ATOM 763 O LYS A 52 -1.108 -0.494 -10.672 1.00 0.00 O ATOM 764 CB LYS A 52 -1.945 2.262 -12.609 1.00 0.00 C ATOM 765 CG LYS A 52 -3.229 2.960 -13.153 1.00 0.00 C ATOM 766 CD LYS A 52 -2.826 3.956 -14.227 1.00 0.00 C ATOM 767 CE LYS A 52 -2.401 5.325 -13.637 1.00 0.00 C ATOM 768 NZ LYS A 52 -3.462 6.022 -12.896 1.00 0.00 N ATOM 0 H LYS A 52 -2.046 3.064 -9.811 1.00 0.00 H new ATOM 0 HA LYS A 52 -2.628 0.747 -11.686 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -1.146 3.001 -12.545 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.625 1.509 -13.329 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -3.916 2.220 -13.563 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.754 3.469 -12.344 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.002 3.544 -14.810 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -3.660 4.103 -14.913 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -1.551 5.172 -12.973 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -2.060 5.967 -14.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -3.054 6.828 -12.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -4.182 6.366 -13.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -3.901 5.366 -12.219 1.00 0.00 H new ATOM 782 N TYR A 53 -0.538 1.326 -9.372 1.00 0.00 N ATOM 783 CA TYR A 53 0.258 0.740 -8.263 1.00 0.00 C ATOM 784 C TYR A 53 1.595 1.479 -8.033 1.00 0.00 C ATOM 785 O TYR A 53 2.017 2.358 -8.772 1.00 0.00 O ATOM 786 CB TYR A 53 0.497 -0.768 -8.461 1.00 0.00 C ATOM 787 CG TYR A 53 1.465 -1.105 -9.566 1.00 0.00 C ATOM 788 CD1 TYR A 53 1.875 -0.210 -10.546 1.00 0.00 C ATOM 789 CD2 TYR A 53 1.962 -2.380 -9.596 1.00 0.00 C ATOM 790 CE1 TYR A 53 2.797 -0.567 -11.513 1.00 0.00 C ATOM 791 CE2 TYR A 53 2.895 -2.758 -10.547 1.00 0.00 C ATOM 792 CZ TYR A 53 3.323 -1.855 -11.509 1.00 0.00 C ATOM 793 OH TYR A 53 4.258 -2.269 -12.438 1.00 0.00 O ATOM 0 H TYR A 53 -0.610 2.338 -9.268 1.00 0.00 H new ATOM 0 HA TYR A 53 -0.343 0.872 -7.363 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.869 -1.190 -7.527 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.458 -1.250 -8.671 1.00 0.00 H new ATOM 0 HD1 TYR A 53 1.464 0.789 -10.553 1.00 0.00 H new ATOM 0 HD2 TYR A 53 1.622 -3.101 -8.868 1.00 0.00 H new ATOM 0 HE1 TYR A 53 3.105 0.146 -12.263 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.292 -3.762 -10.540 1.00 0.00 H new ATOM 0 HH TYR A 53 4.500 -3.203 -12.265 1.00 0.00 H new ATOM 803 N GLY A 54 2.227 0.970 -6.973 1.00 0.00 N ATOM 804 CA GLY A 54 3.556 1.293 -6.496 1.00 0.00 C ATOM 805 C GLY A 54 4.152 -0.054 -6.055 1.00 0.00 C ATOM 806 O GLY A 54 3.396 -1.006 -5.876 1.00 0.00 O ATOM 0 H GLY A 54 1.779 0.266 -6.386 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.157 1.754 -7.280 1.00 0.00 H new ATOM 0 HA3 GLY A 54 3.518 1.999 -5.667 1.00 0.00 H new ATOM 810 N PHE A 55 5.487 -0.114 -5.860 1.00 0.00 N ATOM 811 CA PHE A 55 6.095 -1.346 -5.354 1.00 0.00 C ATOM 812 C PHE A 55 6.254 -1.077 -3.859 1.00 0.00 C ATOM 813 O PHE A 55 6.564 0.034 -3.458 1.00 0.00 O ATOM 814 CB PHE A 55 7.423 -1.718 -6.036 1.00 0.00 C ATOM 815 CG PHE A 55 7.201 -2.137 -7.466 1.00 0.00 C ATOM 816 CD1 PHE A 55 6.386 -3.228 -7.761 1.00 0.00 C ATOM 817 CD2 PHE A 55 7.796 -1.447 -8.514 1.00 0.00 C ATOM 818 CE1 PHE A 55 6.151 -3.603 -9.076 1.00 0.00 C ATOM 819 CE2 PHE A 55 7.561 -1.820 -9.831 1.00 0.00 C ATOM 820 CZ PHE A 55 6.735 -2.896 -10.115 1.00 0.00 C ATOM 0 H PHE A 55 6.138 0.651 -6.040 1.00 0.00 H new ATOM 0 HA PHE A 55 5.475 -2.217 -5.567 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.102 -0.866 -6.005 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.903 -2.528 -5.487 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.932 -3.788 -6.957 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.448 -0.612 -8.303 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.512 -4.447 -9.290 1.00 0.00 H new ATOM 0 HE2 PHE A 55 8.024 -1.270 -10.637 1.00 0.00 H new ATOM 0 HZ PHE A 55 6.548 -3.182 -11.140 1.00 0.00 H new ATOM 830 N CYS A 56 5.898 -2.106 -3.072 1.00 0.00 N ATOM 831 CA CYS A 56 5.773 -1.834 -1.624 1.00 0.00 C ATOM 832 C CYS A 56 7.144 -1.896 -0.911 1.00 0.00 C ATOM 833 O CYS A 56 7.788 -2.939 -0.925 1.00 0.00 O ATOM 834 CB CYS A 56 4.889 -2.932 -0.981 1.00 0.00 C ATOM 835 SG CYS A 56 4.413 -2.367 0.669 1.00 0.00 S ATOM 0 H CYS A 56 5.705 -3.060 -3.376 1.00 0.00 H new ATOM 0 HA CYS A 56 5.345 -0.838 -1.514 1.00 0.00 H new ATOM 0 HB2 CYS A 56 4.005 -3.116 -1.591 1.00 0.00 H new ATOM 0 HB3 CYS A 56 5.435 -3.874 -0.919 1.00 0.00 H new ATOM 840 N PRO A 57 7.570 -0.786 -0.238 1.00 0.00 N ATOM 841 CA PRO A 57 8.753 -0.848 0.624 1.00 0.00 C ATOM 842 C PRO A 57 8.464 -1.639 1.914 1.00 0.00 C ATOM 843 O PRO A 57 7.503 -1.355 2.616 1.00 0.00 O ATOM 844 CB PRO A 57 9.057 0.618 0.984 1.00 0.00 C ATOM 845 CG PRO A 57 8.157 1.444 0.069 1.00 0.00 C ATOM 846 CD PRO A 57 6.958 0.546 -0.251 1.00 0.00 C ATOM 0 HA PRO A 57 9.582 -1.348 0.122 1.00 0.00 H new ATOM 0 HB2 PRO A 57 8.844 0.819 2.034 1.00 0.00 H new ATOM 0 HB3 PRO A 57 10.109 0.854 0.822 1.00 0.00 H new ATOM 0 HG2 PRO A 57 7.838 2.364 0.559 1.00 0.00 H new ATOM 0 HG3 PRO A 57 8.683 1.734 -0.840 1.00 0.00 H new ATOM 0 HD2 PRO A 57 6.167 0.640 0.493 1.00 0.00 H new ATOM 0 HD3 PRO A 57 6.516 0.784 -1.219 1.00 0.00 H new ATOM 854 N GLU A 58 9.345 -2.616 2.197 1.00 0.00 N ATOM 855 CA GLU A 58 9.256 -3.441 3.400 1.00 0.00 C ATOM 856 C GLU A 58 9.117 -2.553 4.660 1.00 0.00 C ATOM 857 O GLU A 58 10.062 -1.904 5.095 1.00 0.00 O ATOM 858 CB GLU A 58 10.531 -4.310 3.521 1.00 0.00 C ATOM 859 CG GLU A 58 10.499 -5.661 2.774 1.00 0.00 C ATOM 860 CD GLU A 58 10.599 -5.609 1.240 1.00 0.00 C ATOM 861 OE1 GLU A 58 10.241 -4.610 0.628 1.00 0.00 O ATOM 862 OE2 GLU A 58 10.964 -6.613 0.637 1.00 0.00 O ATOM 0 H GLU A 58 10.134 -2.850 1.595 1.00 0.00 H new ATOM 0 HA GLU A 58 8.376 -4.080 3.323 1.00 0.00 H new ATOM 0 HB2 GLU A 58 11.378 -3.732 3.151 1.00 0.00 H new ATOM 0 HB3 GLU A 58 10.716 -4.505 4.577 1.00 0.00 H new ATOM 0 HG2 GLU A 58 11.319 -6.275 3.147 1.00 0.00 H new ATOM 0 HG3 GLU A 58 9.573 -6.172 3.037 1.00 0.00 H new ATOM 869 N THR A 59 7.892 -2.576 5.209 1.00 0.00 N ATOM 870 CA THR A 59 7.578 -1.823 6.408 1.00 0.00 C ATOM 871 C THR A 59 8.035 -2.630 7.636 1.00 0.00 C ATOM 872 O THR A 59 8.393 -3.800 7.546 1.00 0.00 O ATOM 873 CB THR A 59 6.058 -1.576 6.396 1.00 0.00 C ATOM 874 OG1 THR A 59 5.435 -2.762 5.921 1.00 0.00 O ATOM 875 CG2 THR A 59 5.696 -0.397 5.476 1.00 0.00 C ATOM 0 H THR A 59 7.110 -3.112 4.832 1.00 0.00 H new ATOM 0 HA THR A 59 8.093 -0.863 6.448 1.00 0.00 H new ATOM 0 HB THR A 59 5.717 -1.327 7.401 1.00 0.00 H new ATOM 0 HG1 THR A 59 4.463 -2.637 5.903 1.00 0.00 H new ATOM 0 HG21 THR A 59 4.617 -0.245 5.487 1.00 0.00 H new ATOM 0 HG22 THR A 59 6.193 0.506 5.830 1.00 0.00 H new ATOM 0 HG23 THR A 59 6.021 -0.616 4.459 1.00 0.00 H new ATOM 883 N ALA A 60 8.003 -1.918 8.775 1.00 0.00 N ATOM 884 CA ALA A 60 8.378 -2.470 10.063 1.00 0.00 C ATOM 885 C ALA A 60 7.780 -1.556 11.147 1.00 0.00 C ATOM 886 O ALA A 60 7.737 -1.964 12.306 1.00 0.00 O ATOM 887 CB ALA A 60 9.907 -2.528 10.191 1.00 0.00 C ATOM 888 OXT ALA A 60 7.360 -0.445 10.812 1.00 0.00 O ATOM 0 H ALA A 60 7.713 -0.941 8.815 1.00 0.00 H new ATOM 0 HA ALA A 60 8.000 -3.486 10.172 1.00 0.00 H new ATOM 0 HB1 ALA A 60 10.175 -2.944 11.162 1.00 0.00 H new ATOM 0 HB2 ALA A 60 10.315 -3.159 9.401 1.00 0.00 H new ATOM 0 HB3 ALA A 60 10.318 -1.522 10.101 1.00 0.00 H new TER 894 ALA A 60