USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 352 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 5 TYR OH : rot -110:sc= 0.878 USER MOD Set 1.2: A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLU N :NH3+ 176:sc= 0.078 (180deg=-0.0654) USER MOD Single : A 7 GLN : amide:sc= 0.536 K(o=0.54,f=0.0083) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0565 USER MOD Single : A 16 SER OG : rot -85:sc= 0.823 USER MOD Single : A 19 ASN : amide:sc= -1.27 K(o=-1.3,f=-0.26!) USER MOD Single : A 23 SER OG : rot -65:sc= 1.26 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 31 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.122) USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 43 GLN : amide:sc= 0 K(o=0,f=-0.92) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot -163:sc= 1.23 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -19.883 -11.261 7.864 1.00 0.00 N ATOM 2 CA GLU A 1 -18.681 -11.134 7.018 1.00 0.00 C ATOM 3 C GLU A 1 -17.519 -10.547 7.826 1.00 0.00 C ATOM 4 O GLU A 1 -17.711 -9.871 8.837 1.00 0.00 O ATOM 5 CB GLU A 1 -18.985 -10.298 5.762 1.00 0.00 C ATOM 6 CG GLU A 1 -19.261 -8.806 6.008 1.00 0.00 C ATOM 7 CD GLU A 1 -20.602 -8.541 6.680 1.00 0.00 C ATOM 8 OE1 GLU A 1 -20.755 -8.504 7.900 1.00 0.00 O ATOM 9 OE2 GLU A 1 -21.605 -8.353 5.767 1.00 0.00 O ATOM 0 H1 GLU A 1 -20.680 -11.596 7.286 1.00 0.00 H new ATOM 0 H2 GLU A 1 -19.699 -11.942 8.629 1.00 0.00 H new ATOM 0 H3 GLU A 1 -20.118 -10.335 8.274 1.00 0.00 H new ATOM 0 HA GLU A 1 -18.381 -12.127 6.682 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -18.142 -10.385 5.077 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -19.850 -10.731 5.260 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -18.465 -8.394 6.628 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -19.229 -8.277 5.056 1.00 0.00 H new ATOM 19 N ASP A 2 -16.298 -10.798 7.369 1.00 0.00 N ATOM 20 CA ASP A 2 -15.124 -10.239 8.055 1.00 0.00 C ATOM 21 C ASP A 2 -14.933 -8.758 7.680 1.00 0.00 C ATOM 22 O ASP A 2 -15.274 -8.350 6.569 1.00 0.00 O ATOM 23 CB ASP A 2 -13.882 -11.075 7.709 1.00 0.00 C ATOM 24 CG ASP A 2 -13.526 -11.065 6.225 1.00 0.00 C ATOM 25 OD1 ASP A 2 -14.133 -11.716 5.377 1.00 0.00 O ATOM 26 OD2 ASP A 2 -12.457 -10.252 5.960 1.00 0.00 O ATOM 0 H ASP A 2 -16.090 -11.368 6.549 1.00 0.00 H new ATOM 0 HA ASP A 2 -15.278 -10.282 9.133 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -13.032 -10.699 8.279 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -14.049 -12.104 8.026 1.00 0.00 H new ATOM 32 N PRO A 3 -14.390 -7.922 8.569 1.00 0.00 N ATOM 33 CA PRO A 3 -14.253 -6.486 8.294 1.00 0.00 C ATOM 34 C PRO A 3 -13.083 -6.136 7.361 1.00 0.00 C ATOM 35 O PRO A 3 -13.221 -5.240 6.529 1.00 0.00 O ATOM 36 CB PRO A 3 -14.051 -5.922 9.705 1.00 0.00 C ATOM 37 CG PRO A 3 -13.407 -7.060 10.499 1.00 0.00 C ATOM 38 CD PRO A 3 -14.054 -8.324 9.936 1.00 0.00 C ATOM 0 HA PRO A 3 -15.109 -6.077 7.758 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -13.411 -5.040 9.689 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -15.000 -5.619 10.148 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -12.325 -7.074 10.368 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -13.597 -6.957 11.567 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -13.370 -9.173 9.954 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -14.938 -8.615 10.503 1.00 0.00 H new ATOM 46 N LEU A 4 -11.972 -6.867 7.482 1.00 0.00 N ATOM 47 CA LEU A 4 -10.692 -6.502 6.837 1.00 0.00 C ATOM 48 C LEU A 4 -10.740 -5.427 5.739 1.00 0.00 C ATOM 49 O LEU A 4 -11.099 -5.682 4.589 1.00 0.00 O ATOM 50 CB LEU A 4 -10.126 -7.807 6.256 1.00 0.00 C ATOM 51 CG LEU A 4 -8.692 -7.686 5.720 1.00 0.00 C ATOM 52 CD1 LEU A 4 -7.701 -7.324 6.829 1.00 0.00 C ATOM 53 CD2 LEU A 4 -8.274 -9.017 5.094 1.00 0.00 C ATOM 0 H LEU A 4 -11.926 -7.728 8.027 1.00 0.00 H new ATOM 0 HA LEU A 4 -10.074 -6.037 7.605 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -10.150 -8.576 7.028 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -10.776 -8.145 5.449 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.677 -6.889 4.977 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.698 -7.248 6.410 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -7.983 -6.369 7.271 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.716 -8.098 7.597 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.256 -8.936 4.712 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -8.317 -9.803 5.848 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -8.950 -9.262 4.275 1.00 0.00 H new ATOM 65 N TYR A 5 -10.367 -4.211 6.115 1.00 0.00 N ATOM 66 CA TYR A 5 -10.418 -3.088 5.170 1.00 0.00 C ATOM 67 C TYR A 5 -9.055 -2.901 4.496 1.00 0.00 C ATOM 68 O TYR A 5 -8.020 -3.360 4.983 1.00 0.00 O ATOM 69 CB TYR A 5 -10.806 -1.808 5.925 1.00 0.00 C ATOM 70 CG TYR A 5 -12.217 -1.853 6.491 1.00 0.00 C ATOM 71 CD1 TYR A 5 -13.266 -1.444 5.735 1.00 0.00 C ATOM 72 CD2 TYR A 5 -12.431 -2.283 7.760 1.00 0.00 C ATOM 73 CE1 TYR A 5 -14.522 -1.472 6.242 1.00 0.00 C ATOM 74 CE2 TYR A 5 -13.687 -2.310 8.267 1.00 0.00 C ATOM 75 CZ TYR A 5 -14.733 -1.906 7.507 1.00 0.00 C ATOM 76 OH TYR A 5 -16.003 -1.935 8.018 1.00 0.00 O ATOM 0 H TYR A 5 -10.031 -3.973 7.048 1.00 0.00 H new ATOM 0 HA TYR A 5 -11.161 -3.299 4.401 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -10.100 -1.645 6.739 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -10.718 -0.955 5.252 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -13.100 -1.095 4.726 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -11.598 -2.605 8.367 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -15.356 -1.148 5.637 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -13.854 -2.654 9.277 1.00 0.00 H new ATOM 0 HH TYR A 5 -16.094 -1.244 8.706 1.00 0.00 H new ATOM 86 N CYS A 6 -9.049 -2.197 3.369 1.00 0.00 N ATOM 87 CA CYS A 6 -7.784 -1.931 2.671 1.00 0.00 C ATOM 88 C CYS A 6 -7.094 -0.728 3.320 1.00 0.00 C ATOM 89 O CYS A 6 -7.264 0.415 2.895 1.00 0.00 O ATOM 90 CB CYS A 6 -8.105 -1.661 1.199 1.00 0.00 C ATOM 91 SG CYS A 6 -6.651 -1.892 0.161 1.00 0.00 S ATOM 0 H CYS A 6 -9.879 -1.807 2.924 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.108 -2.783 2.739 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -8.900 -2.330 0.869 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -8.477 -0.643 1.086 1.00 0.00 H new ATOM 96 N GLN A 7 -6.336 -0.980 4.381 1.00 0.00 N ATOM 97 CA GLN A 7 -5.782 0.129 5.168 1.00 0.00 C ATOM 98 C GLN A 7 -4.261 -0.003 5.269 1.00 0.00 C ATOM 99 O GLN A 7 -3.716 -0.387 6.305 1.00 0.00 O ATOM 100 CB GLN A 7 -6.460 0.112 6.548 1.00 0.00 C ATOM 101 CG GLN A 7 -6.070 1.298 7.440 1.00 0.00 C ATOM 102 CD GLN A 7 -6.561 2.630 6.884 1.00 0.00 C ATOM 103 OE1 GLN A 7 -7.741 2.968 6.969 1.00 0.00 O ATOM 104 NE2 GLN A 7 -5.662 3.408 6.311 1.00 0.00 N ATOM 0 H GLN A 7 -6.093 -1.913 4.714 1.00 0.00 H new ATOM 0 HA GLN A 7 -5.980 1.087 4.688 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -7.541 0.111 6.412 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.202 -0.816 7.059 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -6.483 1.150 8.438 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -4.986 1.329 7.545 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.689 3.106 6.252 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -5.940 4.311 5.927 1.00 0.00 H new ATOM 113 N ALA A 8 -3.561 0.354 4.197 1.00 0.00 N ATOM 114 CA ALA A 8 -2.093 0.395 4.268 1.00 0.00 C ATOM 115 C ALA A 8 -1.639 1.809 4.665 1.00 0.00 C ATOM 116 O ALA A 8 -1.767 2.199 5.826 1.00 0.00 O ATOM 117 CB ALA A 8 -1.486 -0.108 2.954 1.00 0.00 C ATOM 0 H ALA A 8 -3.962 0.612 3.295 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.726 -0.279 5.042 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.398 -0.073 3.019 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.806 -1.134 2.775 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.821 0.525 2.132 1.00 0.00 H new ATOM 123 N ILE A 9 -1.097 2.583 3.728 1.00 0.00 N ATOM 124 CA ILE A 9 -0.472 3.861 4.106 1.00 0.00 C ATOM 125 C ILE A 9 -1.490 5.008 4.062 1.00 0.00 C ATOM 126 O ILE A 9 -1.854 5.566 5.097 1.00 0.00 O ATOM 127 CB ILE A 9 0.758 4.130 3.212 1.00 0.00 C ATOM 128 CG1 ILE A 9 1.772 2.972 3.226 1.00 0.00 C ATOM 129 CG2 ILE A 9 1.461 5.432 3.617 1.00 0.00 C ATOM 130 CD1 ILE A 9 2.333 2.653 4.615 1.00 0.00 C ATOM 0 H ILE A 9 -1.073 2.364 2.732 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.124 3.797 5.137 1.00 0.00 H new ATOM 0 HB ILE A 9 0.376 4.223 2.195 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.294 2.079 2.825 1.00 0.00 H new ATOM 0 HG13 ILE A 9 2.598 3.218 2.559 1.00 0.00 H new ATOM 0 HG21 ILE A 9 2.323 5.596 2.971 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.767 6.267 3.516 1.00 0.00 H new ATOM 0 HG23 ILE A 9 1.792 5.360 4.653 1.00 0.00 H new ATOM 0 HD11 ILE A 9 3.040 1.826 4.541 1.00 0.00 H new ATOM 0 HD12 ILE A 9 2.842 3.531 5.012 1.00 0.00 H new ATOM 0 HD13 ILE A 9 1.517 2.374 5.282 1.00 0.00 H new ATOM 142 N GLY A 10 -1.926 5.391 2.867 1.00 0.00 N ATOM 143 CA GLY A 10 -2.775 6.584 2.739 1.00 0.00 C ATOM 144 C GLY A 10 -4.257 6.314 2.996 1.00 0.00 C ATOM 145 O GLY A 10 -4.886 7.027 3.775 1.00 0.00 O ATOM 0 H GLY A 10 -1.717 4.912 1.991 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.427 7.344 3.439 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.658 6.996 1.737 1.00 0.00 H new ATOM 149 N CYS A 11 -4.789 5.298 2.316 1.00 0.00 N ATOM 150 CA CYS A 11 -6.241 5.026 2.274 1.00 0.00 C ATOM 151 C CYS A 11 -7.110 5.621 3.403 1.00 0.00 C ATOM 152 O CYS A 11 -6.758 5.492 4.576 1.00 0.00 O ATOM 153 CB CYS A 11 -6.391 3.504 2.306 1.00 0.00 C ATOM 154 SG CYS A 11 -8.021 3.019 1.713 1.00 0.00 S ATOM 0 H CYS A 11 -4.232 4.636 1.776 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.612 5.517 1.374 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.621 3.044 1.688 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.244 3.139 3.323 1.00 0.00 H new ATOM 159 N PRO A 12 -8.259 6.244 3.108 1.00 0.00 N ATOM 160 CA PRO A 12 -9.117 6.841 4.141 1.00 0.00 C ATOM 161 C PRO A 12 -9.530 5.887 5.270 1.00 0.00 C ATOM 162 O PRO A 12 -9.301 4.678 5.220 1.00 0.00 O ATOM 163 CB PRO A 12 -10.331 7.288 3.320 1.00 0.00 C ATOM 164 CG PRO A 12 -9.782 7.543 1.918 1.00 0.00 C ATOM 165 CD PRO A 12 -8.714 6.469 1.736 1.00 0.00 C ATOM 0 HA PRO A 12 -8.602 7.634 4.683 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.105 6.520 3.308 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.781 8.188 3.738 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.563 7.460 1.163 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.360 8.544 1.831 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.122 5.562 1.289 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.904 6.807 1.089 1.00 0.00 H new ATOM 173 N THR A 13 -10.146 6.449 6.304 1.00 0.00 N ATOM 174 CA THR A 13 -10.494 5.652 7.492 1.00 0.00 C ATOM 175 C THR A 13 -11.472 4.509 7.174 1.00 0.00 C ATOM 176 O THR A 13 -12.093 4.455 6.112 1.00 0.00 O ATOM 177 CB THR A 13 -11.025 6.598 8.585 1.00 0.00 C ATOM 178 OG1 THR A 13 -11.210 5.875 9.793 1.00 0.00 O ATOM 179 CG2 THR A 13 -12.350 7.266 8.212 1.00 0.00 C ATOM 0 H THR A 13 -10.413 7.432 6.353 1.00 0.00 H new ATOM 0 HA THR A 13 -9.596 5.155 7.859 1.00 0.00 H new ATOM 0 HB THR A 13 -10.279 7.384 8.703 1.00 0.00 H new ATOM 0 HG1 THR A 13 -11.546 6.479 10.488 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.669 7.919 9.024 1.00 0.00 H new ATOM 0 HG22 THR A 13 -12.218 7.854 7.304 1.00 0.00 H new ATOM 0 HG23 THR A 13 -13.108 6.501 8.042 1.00 0.00 H new ATOM 187 N LEU A 14 -11.583 3.572 8.110 1.00 0.00 N ATOM 188 CA LEU A 14 -12.333 2.331 7.855 1.00 0.00 C ATOM 189 C LEU A 14 -13.785 2.573 7.420 1.00 0.00 C ATOM 190 O LEU A 14 -14.226 2.043 6.400 1.00 0.00 O ATOM 191 CB LEU A 14 -12.308 1.448 9.113 1.00 0.00 C ATOM 192 CG LEU A 14 -10.973 0.726 9.353 1.00 0.00 C ATOM 193 CD1 LEU A 14 -9.830 1.678 9.715 1.00 0.00 C ATOM 194 CD2 LEU A 14 -11.149 -0.280 10.491 1.00 0.00 C ATOM 0 H LEU A 14 -11.172 3.639 9.041 1.00 0.00 H new ATOM 0 HA LEU A 14 -11.839 1.830 7.022 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -12.534 2.067 9.981 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -13.101 0.704 9.036 1.00 0.00 H new ATOM 0 HG LEU A 14 -10.704 0.234 8.418 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.916 1.106 9.872 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.678 2.390 8.903 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -10.081 2.218 10.628 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -10.206 -0.797 10.668 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -11.451 0.245 11.397 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -11.916 -1.006 10.220 1.00 0.00 H new ATOM 206 N TYR A 15 -14.541 3.350 8.189 1.00 0.00 N ATOM 207 CA TYR A 15 -15.971 3.521 7.885 1.00 0.00 C ATOM 208 C TYR A 15 -16.242 4.837 7.139 1.00 0.00 C ATOM 209 O TYR A 15 -17.122 5.614 7.510 1.00 0.00 O ATOM 210 CB TYR A 15 -16.773 3.451 9.194 1.00 0.00 C ATOM 211 CG TYR A 15 -16.730 2.070 9.827 1.00 0.00 C ATOM 212 CD1 TYR A 15 -17.637 1.130 9.460 1.00 0.00 C ATOM 213 CD2 TYR A 15 -15.791 1.771 10.760 1.00 0.00 C ATOM 214 CE1 TYR A 15 -17.603 -0.103 10.020 1.00 0.00 C ATOM 215 CE2 TYR A 15 -15.754 0.535 11.315 1.00 0.00 C ATOM 216 CZ TYR A 15 -16.660 -0.402 10.946 1.00 0.00 C ATOM 217 OH TYR A 15 -16.622 -1.651 11.508 1.00 0.00 O ATOM 0 H TYR A 15 -14.207 3.861 9.006 1.00 0.00 H new ATOM 0 HA TYR A 15 -16.288 2.716 7.221 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -16.378 4.183 9.898 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -17.809 3.725 8.997 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -18.388 1.365 8.720 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -15.072 2.519 11.061 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -18.328 -0.848 9.728 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -15.001 0.297 12.052 1.00 0.00 H new ATOM 0 HH TYR A 15 -15.884 -1.698 12.151 1.00 0.00 H new ATOM 227 N SER A 16 -15.514 5.070 6.051 1.00 0.00 N ATOM 228 CA SER A 16 -15.764 6.263 5.229 1.00 0.00 C ATOM 229 C SER A 16 -16.421 5.863 3.902 1.00 0.00 C ATOM 230 O SER A 16 -16.434 4.696 3.511 1.00 0.00 O ATOM 231 CB SER A 16 -14.435 6.984 4.976 1.00 0.00 C ATOM 232 OG SER A 16 -13.535 6.138 4.275 1.00 0.00 O ATOM 0 H SER A 16 -14.761 4.467 5.718 1.00 0.00 H new ATOM 0 HA SER A 16 -16.443 6.935 5.755 1.00 0.00 H new ATOM 0 HB2 SER A 16 -14.611 7.893 4.401 1.00 0.00 H new ATOM 0 HB3 SER A 16 -13.993 7.288 5.925 1.00 0.00 H new ATOM 0 HG SER A 16 -13.052 5.574 4.914 1.00 0.00 H new ATOM 238 N GLU A 17 -16.955 6.847 3.187 1.00 0.00 N ATOM 239 CA GLU A 17 -17.601 6.559 1.897 1.00 0.00 C ATOM 240 C GLU A 17 -16.598 6.088 0.831 1.00 0.00 C ATOM 241 O GLU A 17 -16.858 5.124 0.111 1.00 0.00 O ATOM 242 CB GLU A 17 -18.354 7.816 1.443 1.00 0.00 C ATOM 243 CG GLU A 17 -19.214 7.560 0.201 1.00 0.00 C ATOM 244 CD GLU A 17 -19.972 8.813 -0.212 1.00 0.00 C ATOM 245 OE1 GLU A 17 -21.114 9.070 0.167 1.00 0.00 O ATOM 246 OE2 GLU A 17 -19.233 9.607 -1.047 1.00 0.00 O ATOM 0 H GLU A 17 -16.959 7.829 3.463 1.00 0.00 H new ATOM 0 HA GLU A 17 -18.300 5.733 2.028 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -18.989 8.170 2.255 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -17.637 8.609 1.229 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -18.580 7.228 -0.621 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -19.920 6.755 0.404 1.00 0.00 H new ATOM 254 N ALA A 18 -15.451 6.754 0.722 1.00 0.00 N ATOM 255 CA ALA A 18 -14.447 6.345 -0.273 1.00 0.00 C ATOM 256 C ALA A 18 -13.829 4.974 0.036 1.00 0.00 C ATOM 257 O ALA A 18 -13.679 4.139 -0.857 1.00 0.00 O ATOM 258 CB ALA A 18 -13.361 7.421 -0.335 1.00 0.00 C ATOM 0 H ALA A 18 -15.192 7.560 1.291 1.00 0.00 H new ATOM 0 HA ALA A 18 -14.943 6.243 -1.238 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -12.607 7.135 -1.068 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -13.807 8.372 -0.626 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -12.894 7.524 0.645 1.00 0.00 H new ATOM 264 N ASN A 19 -13.475 4.724 1.295 1.00 0.00 N ATOM 265 CA ASN A 19 -12.894 3.422 1.658 1.00 0.00 C ATOM 266 C ASN A 19 -13.876 2.248 1.490 1.00 0.00 C ATOM 267 O ASN A 19 -13.453 1.124 1.221 1.00 0.00 O ATOM 268 CB ASN A 19 -12.382 3.489 3.101 1.00 0.00 C ATOM 269 CG ASN A 19 -11.542 2.270 3.469 1.00 0.00 C ATOM 270 OD1 ASN A 19 -10.500 1.999 2.876 1.00 0.00 O ATOM 271 ND2 ASN A 19 -11.986 1.514 4.454 1.00 0.00 N ATOM 0 H ASN A 19 -13.574 5.383 2.067 1.00 0.00 H new ATOM 0 HA ASN A 19 -12.072 3.226 0.969 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -11.786 4.392 3.232 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -13.229 3.564 3.783 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -11.462 0.686 4.737 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -12.853 1.757 4.933 1.00 0.00 H new ATOM 278 N LEU A 20 -15.177 2.480 1.648 1.00 0.00 N ATOM 279 CA LEU A 20 -16.154 1.387 1.527 1.00 0.00 C ATOM 280 C LEU A 20 -16.130 0.705 0.148 1.00 0.00 C ATOM 281 O LEU A 20 -16.216 -0.519 0.058 1.00 0.00 O ATOM 282 CB LEU A 20 -17.540 1.964 1.847 1.00 0.00 C ATOM 283 CG LEU A 20 -18.657 0.912 1.867 1.00 0.00 C ATOM 284 CD1 LEU A 20 -18.443 -0.111 2.985 1.00 0.00 C ATOM 285 CD2 LEU A 20 -20.005 1.605 2.068 1.00 0.00 C ATOM 0 H LEU A 20 -15.579 3.394 1.856 1.00 0.00 H new ATOM 0 HA LEU A 20 -15.894 0.599 2.233 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -17.502 2.459 2.817 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -17.785 2.727 1.109 1.00 0.00 H new ATOM 0 HG LEU A 20 -18.641 0.384 0.914 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -19.252 -0.841 2.970 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -17.492 -0.621 2.834 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -18.433 0.399 3.948 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -20.799 0.859 2.082 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -19.998 2.146 3.014 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -20.180 2.305 1.251 1.00 0.00 H new ATOM 297 N ALA A 21 -16.011 1.476 -0.930 1.00 0.00 N ATOM 298 CA ALA A 21 -15.973 0.874 -2.270 1.00 0.00 C ATOM 299 C ALA A 21 -14.698 0.055 -2.519 1.00 0.00 C ATOM 300 O ALA A 21 -14.761 -1.072 -3.010 1.00 0.00 O ATOM 301 CB ALA A 21 -16.106 1.991 -3.307 1.00 0.00 C ATOM 0 H ALA A 21 -15.940 2.493 -0.911 1.00 0.00 H new ATOM 0 HA ALA A 21 -16.803 0.172 -2.353 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -16.080 1.562 -4.309 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -17.052 2.513 -3.160 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -15.282 2.695 -3.192 1.00 0.00 H new ATOM 307 N VAL A 22 -13.535 0.608 -2.184 1.00 0.00 N ATOM 308 CA VAL A 22 -12.271 -0.116 -2.402 1.00 0.00 C ATOM 309 C VAL A 22 -12.105 -1.319 -1.455 1.00 0.00 C ATOM 310 O VAL A 22 -11.652 -2.385 -1.869 1.00 0.00 O ATOM 311 CB VAL A 22 -11.107 0.890 -2.330 1.00 0.00 C ATOM 312 CG1 VAL A 22 -10.965 1.534 -0.948 1.00 0.00 C ATOM 313 CG2 VAL A 22 -9.783 0.234 -2.726 1.00 0.00 C ATOM 0 H VAL A 22 -13.434 1.534 -1.769 1.00 0.00 H new ATOM 0 HA VAL A 22 -12.278 -0.562 -3.396 1.00 0.00 H new ATOM 0 HB VAL A 22 -11.349 1.679 -3.042 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -10.129 2.233 -0.957 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -11.882 2.068 -0.699 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -10.782 0.760 -0.203 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -8.980 0.969 -2.665 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -9.570 -0.593 -2.049 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -9.854 -0.142 -3.747 1.00 0.00 H new ATOM 323 N SER A 23 -12.498 -1.169 -0.195 1.00 0.00 N ATOM 324 CA SER A 23 -12.496 -2.303 0.745 1.00 0.00 C ATOM 325 C SER A 23 -13.506 -3.411 0.399 1.00 0.00 C ATOM 326 O SER A 23 -13.444 -4.500 0.966 1.00 0.00 O ATOM 327 CB SER A 23 -12.739 -1.796 2.170 1.00 0.00 C ATOM 328 OG SER A 23 -14.020 -1.189 2.277 1.00 0.00 O ATOM 0 H SER A 23 -12.820 -0.287 0.204 1.00 0.00 H new ATOM 0 HA SER A 23 -11.511 -2.762 0.664 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.664 -2.625 2.874 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.967 -1.077 2.442 1.00 0.00 H new ATOM 0 HG SER A 23 -14.047 -0.381 1.722 1.00 0.00 H new ATOM 334 N LYS A 24 -14.541 -3.090 -0.369 1.00 0.00 N ATOM 335 CA LYS A 24 -15.424 -4.152 -0.884 1.00 0.00 C ATOM 336 C LYS A 24 -14.882 -4.842 -2.151 1.00 0.00 C ATOM 337 O LYS A 24 -15.371 -5.913 -2.512 1.00 0.00 O ATOM 338 CB LYS A 24 -16.842 -3.584 -1.043 1.00 0.00 C ATOM 339 CG LYS A 24 -17.893 -4.604 -1.499 1.00 0.00 C ATOM 340 CD LYS A 24 -18.094 -5.735 -0.487 1.00 0.00 C ATOM 341 CE LYS A 24 -19.185 -6.693 -0.966 1.00 0.00 C ATOM 342 NZ LYS A 24 -19.370 -7.778 0.009 1.00 0.00 N ATOM 0 H LYS A 24 -14.791 -2.141 -0.646 1.00 0.00 H new ATOM 0 HA LYS A 24 -15.459 -4.963 -0.157 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -17.157 -3.159 -0.090 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -16.813 -2.766 -1.763 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -18.842 -4.094 -1.661 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -17.591 -5.028 -2.457 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -17.159 -6.278 -0.349 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -18.367 -5.319 0.483 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -20.121 -6.152 -1.101 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -18.914 -7.108 -1.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -20.114 -8.423 -0.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -18.479 -8.303 0.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -19.649 -7.376 0.927 1.00 0.00 H new ATOM 353 N GLU A 25 -14.012 -4.193 -2.922 1.00 0.00 N ATOM 354 CA GLU A 25 -13.323 -4.944 -3.986 1.00 0.00 C ATOM 355 C GLU A 25 -12.059 -5.657 -3.478 1.00 0.00 C ATOM 356 O GLU A 25 -11.880 -6.846 -3.740 1.00 0.00 O ATOM 357 CB GLU A 25 -13.076 -4.043 -5.204 1.00 0.00 C ATOM 358 CG GLU A 25 -12.498 -4.800 -6.406 1.00 0.00 C ATOM 359 CD GLU A 25 -13.455 -5.861 -6.937 1.00 0.00 C ATOM 360 OE1 GLU A 25 -13.399 -7.047 -6.615 1.00 0.00 O ATOM 361 OE2 GLU A 25 -14.372 -5.334 -7.807 1.00 0.00 O ATOM 0 H GLU A 25 -13.772 -3.205 -2.845 1.00 0.00 H new ATOM 0 HA GLU A 25 -13.979 -5.750 -4.316 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -14.015 -3.572 -5.496 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -12.392 -3.242 -4.923 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -12.267 -4.092 -7.202 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -11.559 -5.273 -6.117 1.00 0.00 H new ATOM 369 N CYS A 26 -11.169 -4.970 -2.769 1.00 0.00 N ATOM 370 CA CYS A 26 -9.919 -5.615 -2.328 1.00 0.00 C ATOM 371 C CYS A 26 -10.111 -6.667 -1.221 1.00 0.00 C ATOM 372 O CYS A 26 -9.342 -7.624 -1.139 1.00 0.00 O ATOM 373 CB CYS A 26 -8.913 -4.531 -1.935 1.00 0.00 C ATOM 374 SG CYS A 26 -8.457 -3.621 -3.424 1.00 0.00 S ATOM 0 H CYS A 26 -11.276 -3.995 -2.490 1.00 0.00 H new ATOM 0 HA CYS A 26 -9.528 -6.189 -3.168 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -9.348 -3.858 -1.196 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -8.031 -4.979 -1.478 1.00 0.00 H new ATOM 379 N ARG A 27 -11.134 -6.537 -0.380 1.00 0.00 N ATOM 380 CA ARG A 27 -11.457 -7.620 0.569 1.00 0.00 C ATOM 381 C ARG A 27 -11.973 -8.899 -0.119 1.00 0.00 C ATOM 382 O ARG A 27 -11.968 -9.971 0.486 1.00 0.00 O ATOM 383 CB ARG A 27 -12.478 -7.098 1.587 1.00 0.00 C ATOM 384 CG ARG A 27 -12.730 -8.077 2.740 1.00 0.00 C ATOM 385 CD ARG A 27 -13.732 -7.517 3.755 1.00 0.00 C ATOM 386 NE ARG A 27 -15.068 -7.347 3.163 1.00 0.00 N ATOM 387 CZ ARG A 27 -15.922 -8.362 3.078 1.00 0.00 C ATOM 388 NH1 ARG A 27 -15.614 -9.572 3.511 1.00 0.00 N ATOM 389 NH2 ARG A 27 -17.108 -8.156 2.545 1.00 0.00 N ATOM 0 H ARG A 27 -11.743 -5.721 -0.329 1.00 0.00 H new ATOM 0 HA ARG A 27 -10.534 -7.909 1.072 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -12.125 -6.150 1.993 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -13.420 -6.896 1.077 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -13.105 -9.019 2.341 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -11.788 -8.296 3.243 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -13.796 -8.188 4.611 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -13.374 -6.557 4.128 1.00 0.00 H new ATOM 0 HE ARG A 27 -15.345 -6.431 2.810 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -14.698 -9.748 3.925 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -16.292 -10.330 3.431 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -17.360 -7.228 2.205 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -17.775 -8.924 2.472 1.00 0.00 H new ATOM 402 N ASP A 28 -12.567 -8.773 -1.305 1.00 0.00 N ATOM 403 CA ASP A 28 -12.844 -9.985 -2.093 1.00 0.00 C ATOM 404 C ASP A 28 -11.613 -10.408 -2.909 1.00 0.00 C ATOM 405 O ASP A 28 -11.263 -11.588 -2.924 1.00 0.00 O ATOM 406 CB ASP A 28 -14.112 -9.794 -2.933 1.00 0.00 C ATOM 407 CG ASP A 28 -14.518 -11.067 -3.664 1.00 0.00 C ATOM 408 OD1 ASP A 28 -15.119 -11.995 -3.125 1.00 0.00 O ATOM 409 OD2 ASP A 28 -14.136 -11.048 -4.979 1.00 0.00 O ATOM 0 H ASP A 28 -12.856 -7.892 -1.730 1.00 0.00 H new ATOM 0 HA ASP A 28 -13.045 -10.818 -1.420 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -14.929 -9.473 -2.286 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -13.948 -8.997 -3.659 1.00 0.00 H new ATOM 415 N GLN A 29 -10.924 -9.476 -3.562 1.00 0.00 N ATOM 416 CA GLN A 29 -9.645 -9.827 -4.199 1.00 0.00 C ATOM 417 C GLN A 29 -8.521 -9.725 -3.162 1.00 0.00 C ATOM 418 O GLN A 29 -7.694 -8.813 -3.188 1.00 0.00 O ATOM 419 CB GLN A 29 -9.367 -8.896 -5.385 1.00 0.00 C ATOM 420 CG GLN A 29 -10.404 -9.060 -6.499 1.00 0.00 C ATOM 421 CD GLN A 29 -10.103 -8.139 -7.676 1.00 0.00 C ATOM 422 OE1 GLN A 29 -10.252 -6.921 -7.600 1.00 0.00 O ATOM 423 NE2 GLN A 29 -9.673 -8.709 -8.786 1.00 0.00 N ATOM 0 H GLN A 29 -11.211 -8.503 -3.666 1.00 0.00 H new ATOM 0 HA GLN A 29 -9.696 -10.849 -4.575 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -9.365 -7.862 -5.041 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.373 -9.102 -5.782 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.415 -10.096 -6.839 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.398 -8.842 -6.109 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -9.556 -9.721 -8.827 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -9.457 -8.137 -9.603 1.00 0.00 H new ATOM 432 N GLY A 30 -8.506 -10.671 -2.233 1.00 0.00 N ATOM 433 CA GLY A 30 -7.524 -10.628 -1.144 1.00 0.00 C ATOM 434 C GLY A 30 -6.875 -11.996 -0.980 1.00 0.00 C ATOM 435 O GLY A 30 -7.551 -13.010 -0.806 1.00 0.00 O ATOM 0 H GLY A 30 -9.146 -11.465 -2.205 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.763 -9.878 -1.358 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -8.011 -10.333 -0.215 1.00 0.00 H new ATOM 439 N LYS A 31 -5.551 -12.025 -1.039 1.00 0.00 N ATOM 440 CA LYS A 31 -4.839 -13.307 -0.948 1.00 0.00 C ATOM 441 C LYS A 31 -4.657 -13.687 0.530 1.00 0.00 C ATOM 442 O LYS A 31 -5.596 -14.168 1.164 1.00 0.00 O ATOM 443 CB LYS A 31 -3.536 -13.196 -1.755 1.00 0.00 C ATOM 444 CG LYS A 31 -2.837 -14.551 -1.918 1.00 0.00 C ATOM 445 CD LYS A 31 -1.512 -14.434 -2.681 1.00 0.00 C ATOM 446 CE LYS A 31 -1.677 -13.977 -4.134 1.00 0.00 C ATOM 447 NZ LYS A 31 -2.446 -14.960 -4.914 1.00 0.00 N ATOM 0 H LYS A 31 -4.955 -11.204 -1.146 1.00 0.00 H new ATOM 0 HA LYS A 31 -5.406 -14.127 -1.389 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.755 -12.781 -2.739 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -2.861 -12.499 -1.258 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.650 -14.982 -0.934 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -3.499 -15.237 -2.446 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.863 -13.730 -2.159 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -1.009 -15.401 -2.668 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -2.183 -13.012 -4.160 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.696 -13.835 -4.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -2.400 -14.715 -5.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -2.045 -15.908 -4.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.438 -14.952 -4.601 1.00 0.00 H new ATOM 458 N LEU A 32 -3.471 -13.481 1.095 1.00 0.00 N ATOM 459 CA LEU A 32 -3.250 -13.827 2.507 1.00 0.00 C ATOM 460 C LEU A 32 -2.386 -12.738 3.148 1.00 0.00 C ATOM 461 O LEU A 32 -1.188 -12.916 3.376 1.00 0.00 O ATOM 462 CB LEU A 32 -2.554 -15.194 2.620 1.00 0.00 C ATOM 463 CG LEU A 32 -3.421 -16.382 2.182 1.00 0.00 C ATOM 464 CD1 LEU A 32 -2.569 -17.651 2.159 1.00 0.00 C ATOM 465 CD2 LEU A 32 -4.602 -16.588 3.134 1.00 0.00 C ATOM 0 H LEU A 32 -2.662 -13.086 0.616 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.207 -13.891 3.024 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -1.647 -15.178 2.015 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.245 -15.347 3.654 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.812 -16.170 1.187 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -3.183 -18.496 1.848 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.745 -17.523 1.457 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.170 -17.840 3.156 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -5.197 -17.437 2.797 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.229 -16.783 4.140 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.222 -15.691 3.144 1.00 0.00 H new ATOM 477 N GLY A 33 -2.992 -11.593 3.442 1.00 0.00 N ATOM 478 CA GLY A 33 -2.240 -10.512 4.095 1.00 0.00 C ATOM 479 C GLY A 33 -1.484 -9.607 3.119 1.00 0.00 C ATOM 480 O GLY A 33 -1.492 -8.384 3.265 1.00 0.00 O ATOM 0 H GLY A 33 -3.972 -11.386 3.248 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.930 -9.904 4.679 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.529 -10.949 4.796 1.00 0.00 H new ATOM 484 N ASP A 34 -0.803 -10.195 2.140 1.00 0.00 N ATOM 485 CA ASP A 34 0.038 -9.401 1.232 1.00 0.00 C ATOM 486 C ASP A 34 -0.800 -8.490 0.325 1.00 0.00 C ATOM 487 O ASP A 34 -0.785 -7.276 0.523 1.00 0.00 O ATOM 488 CB ASP A 34 1.002 -10.322 0.462 1.00 0.00 C ATOM 489 CG ASP A 34 0.322 -11.414 -0.362 1.00 0.00 C ATOM 490 OD1 ASP A 34 -0.337 -12.328 0.132 1.00 0.00 O ATOM 491 OD2 ASP A 34 0.531 -11.247 -1.705 1.00 0.00 O ATOM 0 H ASP A 34 -0.811 -11.197 1.952 1.00 0.00 H new ATOM 0 HA ASP A 34 0.652 -8.721 1.823 1.00 0.00 H new ATOM 0 HB2 ASP A 34 1.612 -9.711 -0.203 1.00 0.00 H new ATOM 0 HB3 ASP A 34 1.680 -10.793 1.174 1.00 0.00 H new ATOM 497 N ASP A 35 -1.548 -9.077 -0.615 1.00 0.00 N ATOM 498 CA ASP A 35 -2.298 -8.314 -1.637 1.00 0.00 C ATOM 499 C ASP A 35 -2.569 -6.834 -1.323 1.00 0.00 C ATOM 500 O ASP A 35 -2.004 -5.942 -1.956 1.00 0.00 O ATOM 501 CB ASP A 35 -3.621 -9.066 -1.847 1.00 0.00 C ATOM 502 CG ASP A 35 -4.398 -8.550 -3.054 1.00 0.00 C ATOM 503 OD1 ASP A 35 -5.092 -7.536 -3.029 1.00 0.00 O ATOM 504 OD2 ASP A 35 -4.227 -9.348 -4.154 1.00 0.00 O ATOM 0 H ASP A 35 -1.655 -10.088 -0.695 1.00 0.00 H new ATOM 0 HA ASP A 35 -1.674 -8.264 -2.529 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.415 -10.128 -1.978 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.237 -8.969 -0.953 1.00 0.00 H new ATOM 510 N PHE A 36 -3.401 -6.611 -0.304 1.00 0.00 N ATOM 511 CA PHE A 36 -3.870 -5.259 0.057 1.00 0.00 C ATOM 512 C PHE A 36 -2.855 -4.125 -0.133 1.00 0.00 C ATOM 513 O PHE A 36 -3.181 -3.101 -0.730 1.00 0.00 O ATOM 514 CB PHE A 36 -4.312 -5.304 1.528 1.00 0.00 C ATOM 515 CG PHE A 36 -5.488 -6.248 1.727 1.00 0.00 C ATOM 516 CD1 PHE A 36 -6.755 -5.803 1.534 1.00 0.00 C ATOM 517 CD2 PHE A 36 -5.271 -7.550 2.039 1.00 0.00 C ATOM 518 CE1 PHE A 36 -7.798 -6.661 1.638 1.00 0.00 C ATOM 519 CE2 PHE A 36 -6.314 -8.409 2.132 1.00 0.00 C ATOM 520 CZ PHE A 36 -7.576 -7.966 1.926 1.00 0.00 C ATOM 0 H PHE A 36 -3.770 -7.351 0.294 1.00 0.00 H new ATOM 0 HA PHE A 36 -4.680 -5.018 -0.632 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -3.477 -5.625 2.150 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -4.588 -4.302 1.857 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.932 -4.764 1.297 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.265 -7.902 2.214 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -8.807 -6.305 1.491 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -6.139 -9.448 2.371 1.00 0.00 H new ATOM 0 HZ PHE A 36 -8.407 -8.653 1.991 1.00 0.00 H new ATOM 530 N HIS A 37 -1.627 -4.332 0.344 1.00 0.00 N ATOM 531 CA HIS A 37 -0.595 -3.278 0.316 1.00 0.00 C ATOM 532 C HIS A 37 -0.627 -2.349 -0.911 1.00 0.00 C ATOM 533 O HIS A 37 -0.686 -1.127 -0.773 1.00 0.00 O ATOM 534 CB HIS A 37 0.761 -3.995 0.402 1.00 0.00 C ATOM 535 CG HIS A 37 1.902 -3.033 0.673 1.00 0.00 C ATOM 536 ND1 HIS A 37 2.050 -2.322 1.856 1.00 0.00 N ATOM 537 CD2 HIS A 37 2.944 -2.752 -0.222 1.00 0.00 C ATOM 538 CE1 HIS A 37 3.207 -1.651 1.549 1.00 0.00 C ATOM 539 NE2 HIS A 37 3.818 -1.844 0.339 1.00 0.00 N ATOM 0 H HIS A 37 -1.317 -5.213 0.754 1.00 0.00 H new ATOM 0 HA HIS A 37 -0.784 -2.607 1.154 1.00 0.00 H new ATOM 0 HB2 HIS A 37 0.724 -4.744 1.193 1.00 0.00 H new ATOM 0 HB3 HIS A 37 0.949 -4.526 -0.531 1.00 0.00 H new ATOM 0 HD2 HIS A 37 3.047 -3.183 -1.207 1.00 0.00 H new ATOM 0 HE1 HIS A 37 3.638 -0.967 2.265 1.00 0.00 H new ATOM 0 HE2 HIS A 37 4.673 -1.435 -0.039 1.00 0.00 H new ATOM 547 N ARG A 38 -0.601 -2.924 -2.114 1.00 0.00 N ATOM 548 CA ARG A 38 -0.693 -2.103 -3.332 1.00 0.00 C ATOM 549 C ARG A 38 -2.072 -1.440 -3.428 1.00 0.00 C ATOM 550 O ARG A 38 -2.164 -0.217 -3.339 1.00 0.00 O ATOM 551 CB ARG A 38 -0.397 -2.958 -4.570 1.00 0.00 C ATOM 552 CG ARG A 38 1.052 -3.459 -4.594 1.00 0.00 C ATOM 553 CD ARG A 38 1.351 -4.289 -5.847 1.00 0.00 C ATOM 554 NE ARG A 38 1.248 -3.478 -7.070 1.00 0.00 N ATOM 555 CZ ARG A 38 2.270 -2.745 -7.502 1.00 0.00 C ATOM 556 NH1 ARG A 38 3.423 -2.705 -6.856 1.00 0.00 N ATOM 557 NH2 ARG A 38 2.129 -2.037 -8.604 1.00 0.00 N ATOM 0 H ARG A 38 -0.519 -3.928 -2.275 1.00 0.00 H new ATOM 0 HA ARG A 38 0.054 -1.311 -3.283 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.075 -3.811 -4.591 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.593 -2.373 -5.469 1.00 0.00 H new ATOM 0 HG2 ARG A 38 1.731 -2.607 -4.553 1.00 0.00 H new ATOM 0 HG3 ARG A 38 1.242 -4.062 -3.706 1.00 0.00 H new ATOM 0 HD2 ARG A 38 2.353 -4.712 -5.773 1.00 0.00 H new ATOM 0 HD3 ARG A 38 0.655 -5.126 -5.905 1.00 0.00 H new ATOM 0 HE ARG A 38 0.375 -3.478 -7.597 1.00 0.00 H new ATOM 0 HH11 ARG A 38 3.547 -3.246 -6.001 1.00 0.00 H new ATOM 0 HH12 ARG A 38 4.188 -2.133 -7.213 1.00 0.00 H new ATOM 0 HH21 ARG A 38 1.245 -2.056 -9.113 1.00 0.00 H new ATOM 0 HH22 ARG A 38 2.904 -1.470 -8.948 1.00 0.00 H new ATOM 570 N CYS A 39 -3.138 -2.242 -3.502 1.00 0.00 N ATOM 571 CA CYS A 39 -4.510 -1.700 -3.569 1.00 0.00 C ATOM 572 C CYS A 39 -4.771 -0.442 -2.724 1.00 0.00 C ATOM 573 O CYS A 39 -5.345 0.534 -3.206 1.00 0.00 O ATOM 574 CB CYS A 39 -5.459 -2.808 -3.101 1.00 0.00 C ATOM 575 SG CYS A 39 -7.144 -2.172 -2.998 1.00 0.00 S ATOM 0 H CYS A 39 -3.085 -3.261 -3.517 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.670 -1.388 -4.601 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.420 -3.648 -3.794 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.142 -3.183 -2.128 1.00 0.00 H new ATOM 580 N CYS A 40 -4.378 -0.465 -1.453 1.00 0.00 N ATOM 581 CA CYS A 40 -4.689 0.665 -0.567 1.00 0.00 C ATOM 582 C CYS A 40 -3.850 1.917 -0.877 1.00 0.00 C ATOM 583 O CYS A 40 -4.332 3.045 -0.766 1.00 0.00 O ATOM 584 CB CYS A 40 -4.485 0.246 0.889 1.00 0.00 C ATOM 585 SG CYS A 40 -4.976 -1.466 1.165 1.00 0.00 S ATOM 0 H CYS A 40 -3.858 -1.227 -1.018 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.731 0.934 -0.740 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.437 0.372 1.161 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -5.064 0.900 1.541 1.00 0.00 H new ATOM 590 N GLU A 41 -2.592 1.739 -1.269 1.00 0.00 N ATOM 591 CA GLU A 41 -1.771 2.889 -1.677 1.00 0.00 C ATOM 592 C GLU A 41 -2.216 3.437 -3.041 1.00 0.00 C ATOM 593 O GLU A 41 -2.399 4.644 -3.200 1.00 0.00 O ATOM 594 CB GLU A 41 -0.294 2.478 -1.737 1.00 0.00 C ATOM 595 CG GLU A 41 0.263 2.107 -0.359 1.00 0.00 C ATOM 596 CD GLU A 41 1.733 1.726 -0.451 1.00 0.00 C ATOM 597 OE1 GLU A 41 2.123 0.585 -0.695 1.00 0.00 O ATOM 598 OE2 GLU A 41 2.556 2.798 -0.232 1.00 0.00 O ATOM 0 H GLU A 41 -2.122 0.835 -1.315 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.902 3.678 -0.937 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -0.183 1.629 -2.412 1.00 0.00 H new ATOM 0 HB3 GLU A 41 0.292 3.297 -2.155 1.00 0.00 H new ATOM 0 HG2 GLU A 41 0.143 2.948 0.324 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -0.307 1.276 0.056 1.00 0.00 H new ATOM 606 N GLU A 42 -2.385 2.561 -4.029 1.00 0.00 N ATOM 607 CA GLU A 42 -2.799 3.016 -5.363 1.00 0.00 C ATOM 608 C GLU A 42 -4.322 3.219 -5.373 1.00 0.00 C ATOM 609 O GLU A 42 -4.800 4.253 -4.908 1.00 0.00 O ATOM 610 CB GLU A 42 -2.313 2.010 -6.423 1.00 0.00 C ATOM 611 CG GLU A 42 -0.790 1.822 -6.453 1.00 0.00 C ATOM 612 CD GLU A 42 -0.036 3.102 -6.790 1.00 0.00 C ATOM 613 OE1 GLU A 42 0.816 3.597 -6.055 1.00 0.00 O ATOM 614 OE2 GLU A 42 -0.415 3.622 -7.999 1.00 0.00 O ATOM 0 H GLU A 42 -2.247 1.554 -3.940 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.344 3.975 -5.609 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -2.784 1.045 -6.236 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -2.647 2.343 -7.406 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -0.456 1.456 -5.482 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.539 1.056 -7.186 1.00 0.00 H new ATOM 622 N GLN A 43 -5.075 2.218 -5.837 1.00 0.00 N ATOM 623 CA GLN A 43 -6.535 2.355 -6.028 1.00 0.00 C ATOM 624 C GLN A 43 -7.273 3.248 -5.016 1.00 0.00 C ATOM 625 O GLN A 43 -8.015 4.155 -5.394 1.00 0.00 O ATOM 626 CB GLN A 43 -7.157 0.951 -5.962 1.00 0.00 C ATOM 627 CG GLN A 43 -6.653 0.021 -7.072 1.00 0.00 C ATOM 628 CD GLN A 43 -7.299 -1.356 -6.973 1.00 0.00 C ATOM 629 OE1 GLN A 43 -6.846 -2.230 -6.237 1.00 0.00 O ATOM 630 NE2 GLN A 43 -8.369 -1.569 -7.715 1.00 0.00 N ATOM 0 H GLN A 43 -4.705 1.302 -6.089 1.00 0.00 H new ATOM 0 HA GLN A 43 -6.654 2.849 -6.992 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -6.933 0.506 -4.993 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -8.241 1.036 -6.031 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -6.873 0.460 -8.045 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -5.570 -0.077 -7.004 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -8.727 -0.829 -8.318 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -8.838 -2.474 -7.685 1.00 0.00 H new ATOM 639 N CYS A 44 -7.090 2.972 -3.728 1.00 0.00 N ATOM 640 CA CYS A 44 -7.799 3.729 -2.689 1.00 0.00 C ATOM 641 C CYS A 44 -7.304 5.176 -2.575 1.00 0.00 C ATOM 642 O CYS A 44 -8.080 6.118 -2.744 1.00 0.00 O ATOM 643 CB CYS A 44 -7.615 2.990 -1.363 1.00 0.00 C ATOM 644 SG CYS A 44 -8.384 3.920 -0.034 1.00 0.00 S ATOM 0 H CYS A 44 -6.468 2.243 -3.378 1.00 0.00 H new ATOM 0 HA CYS A 44 -8.854 3.792 -2.955 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -8.057 1.996 -1.426 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -6.553 2.854 -1.157 1.00 0.00 H new ATOM 649 N GLY A 45 -6.026 5.368 -2.261 1.00 0.00 N ATOM 650 CA GLY A 45 -5.513 6.727 -2.063 1.00 0.00 C ATOM 651 C GLY A 45 -4.948 7.313 -3.355 1.00 0.00 C ATOM 652 O GLY A 45 -5.576 7.271 -4.413 1.00 0.00 O ATOM 0 H GLY A 45 -5.339 4.624 -2.140 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -6.314 7.367 -1.693 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -4.736 6.715 -1.299 1.00 0.00 H new ATOM 656 N SER A 46 -3.756 7.887 -3.261 1.00 0.00 N ATOM 657 CA SER A 46 -3.128 8.485 -4.446 1.00 0.00 C ATOM 658 C SER A 46 -1.613 8.549 -4.245 1.00 0.00 C ATOM 659 O SER A 46 -1.118 8.792 -3.143 1.00 0.00 O ATOM 660 CB SER A 46 -3.699 9.886 -4.697 1.00 0.00 C ATOM 661 OG SER A 46 -3.446 10.737 -3.586 1.00 0.00 O ATOM 0 H SER A 46 -3.210 7.954 -2.402 1.00 0.00 H new ATOM 0 HA SER A 46 -3.342 7.868 -5.318 1.00 0.00 H new ATOM 0 HB2 SER A 46 -3.253 10.311 -5.596 1.00 0.00 H new ATOM 0 HB3 SER A 46 -4.772 9.820 -4.875 1.00 0.00 H new ATOM 0 HG SER A 46 -3.816 11.627 -3.765 1.00 0.00 H new ATOM 667 N THR A 47 -0.868 8.329 -5.323 1.00 0.00 N ATOM 668 CA THR A 47 0.598 8.386 -5.236 1.00 0.00 C ATOM 669 C THR A 47 1.143 9.122 -6.461 1.00 0.00 C ATOM 670 O THR A 47 0.778 8.836 -7.602 1.00 0.00 O ATOM 671 CB THR A 47 1.205 6.976 -5.157 1.00 0.00 C ATOM 672 OG1 THR A 47 0.768 6.199 -6.264 1.00 0.00 O ATOM 673 CG2 THR A 47 0.819 6.254 -3.865 1.00 0.00 C ATOM 0 H THR A 47 -1.238 8.114 -6.249 1.00 0.00 H new ATOM 0 HA THR A 47 0.875 8.920 -4.327 1.00 0.00 H new ATOM 0 HB THR A 47 2.289 7.091 -5.173 1.00 0.00 H new ATOM 0 HG1 THR A 47 0.931 5.250 -6.082 1.00 0.00 H new ATOM 0 HG21 THR A 47 1.271 5.262 -3.854 1.00 0.00 H new ATOM 0 HG22 THR A 47 1.176 6.825 -3.008 1.00 0.00 H new ATOM 0 HG23 THR A 47 -0.266 6.159 -3.811 1.00 0.00 H new ATOM 681 N THR A 48 2.037 10.075 -6.223 1.00 0.00 N ATOM 682 CA THR A 48 2.645 10.813 -7.339 1.00 0.00 C ATOM 683 C THR A 48 3.894 10.066 -7.842 1.00 0.00 C ATOM 684 O THR A 48 4.682 9.571 -7.035 1.00 0.00 O ATOM 685 CB THR A 48 2.973 12.249 -6.894 1.00 0.00 C ATOM 686 OG1 THR A 48 3.481 12.978 -8.003 1.00 0.00 O ATOM 687 CG2 THR A 48 3.997 12.320 -5.757 1.00 0.00 C ATOM 0 H THR A 48 2.355 10.355 -5.295 1.00 0.00 H new ATOM 0 HA THR A 48 1.942 10.875 -8.170 1.00 0.00 H new ATOM 0 HB THR A 48 2.043 12.677 -6.519 1.00 0.00 H new ATOM 0 HG1 THR A 48 3.690 13.894 -7.724 1.00 0.00 H new ATOM 0 HG21 THR A 48 4.179 13.362 -5.496 1.00 0.00 H new ATOM 0 HG22 THR A 48 3.611 11.790 -4.886 1.00 0.00 H new ATOM 0 HG23 THR A 48 4.930 11.858 -6.079 1.00 0.00 H new ATOM 695 N PRO A 49 4.120 9.966 -9.155 1.00 0.00 N ATOM 696 CA PRO A 49 5.261 9.211 -9.684 1.00 0.00 C ATOM 697 C PRO A 49 6.550 10.035 -9.602 1.00 0.00 C ATOM 698 O PRO A 49 6.829 10.886 -10.447 1.00 0.00 O ATOM 699 CB PRO A 49 4.816 8.960 -11.128 1.00 0.00 C ATOM 700 CG PRO A 49 3.911 10.145 -11.470 1.00 0.00 C ATOM 701 CD PRO A 49 3.173 10.441 -10.166 1.00 0.00 C ATOM 0 HA PRO A 49 5.495 8.296 -9.140 1.00 0.00 H new ATOM 0 HB2 PRO A 49 5.671 8.908 -11.802 1.00 0.00 H new ATOM 0 HB3 PRO A 49 4.281 8.015 -11.218 1.00 0.00 H new ATOM 0 HG2 PRO A 49 4.491 11.006 -11.804 1.00 0.00 H new ATOM 0 HG3 PRO A 49 3.217 9.897 -12.273 1.00 0.00 H new ATOM 0 HD2 PRO A 49 2.957 11.503 -10.053 1.00 0.00 H new ATOM 0 HD3 PRO A 49 2.220 9.914 -10.110 1.00 0.00 H new ATOM 709 N ALA A 50 7.342 9.781 -8.567 1.00 0.00 N ATOM 710 CA ALA A 50 8.606 10.509 -8.410 1.00 0.00 C ATOM 711 C ALA A 50 9.538 9.699 -7.507 1.00 0.00 C ATOM 712 O ALA A 50 9.293 9.572 -6.308 1.00 0.00 O ATOM 713 CB ALA A 50 8.337 11.889 -7.804 1.00 0.00 C ATOM 0 H ALA A 50 7.144 9.096 -7.838 1.00 0.00 H new ATOM 0 HA ALA A 50 9.079 10.647 -9.382 1.00 0.00 H new ATOM 0 HB1 ALA A 50 9.279 12.426 -7.689 1.00 0.00 H new ATOM 0 HB2 ALA A 50 7.676 12.453 -8.462 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.865 11.772 -6.829 1.00 0.00 H new ATOM 719 N SER A 51 10.623 9.201 -8.104 1.00 0.00 N ATOM 720 CA SER A 51 11.514 8.217 -7.453 1.00 0.00 C ATOM 721 C SER A 51 11.385 8.045 -5.932 1.00 0.00 C ATOM 722 O SER A 51 11.784 8.907 -5.148 1.00 0.00 O ATOM 723 CB SER A 51 12.946 8.663 -7.771 1.00 0.00 C ATOM 724 OG SER A 51 13.880 7.696 -7.310 1.00 0.00 O ATOM 0 H SER A 51 10.914 9.461 -9.046 1.00 0.00 H new ATOM 0 HA SER A 51 11.228 7.242 -7.848 1.00 0.00 H new ATOM 0 HB2 SER A 51 13.060 8.804 -8.846 1.00 0.00 H new ATOM 0 HB3 SER A 51 13.147 9.625 -7.300 1.00 0.00 H new ATOM 0 HG SER A 51 14.790 7.993 -7.521 1.00 0.00 H new ATOM 730 N ALA A 52 10.825 6.914 -5.518 1.00 0.00 N ATOM 731 CA ALA A 52 10.668 6.650 -4.084 1.00 0.00 C ATOM 732 C ALA A 52 10.722 5.145 -3.840 1.00 0.00 C ATOM 733 O ALA A 52 11.590 4.696 -3.060 1.00 0.00 O ATOM 734 CB ALA A 52 9.335 7.225 -3.599 1.00 0.00 C ATOM 735 OXT ALA A 52 9.901 4.402 -4.422 1.00 0.00 O ATOM 0 H ALA A 52 10.478 6.179 -6.134 1.00 0.00 H new ATOM 0 HA ALA A 52 11.475 7.127 -3.529 1.00 0.00 H new ATOM 0 HB1 ALA A 52 9.220 7.028 -2.533 1.00 0.00 H new ATOM 0 HB2 ALA A 52 9.318 8.301 -3.773 1.00 0.00 H new ATOM 0 HB3 ALA A 52 8.516 6.756 -4.145 1.00 0.00 H new TER 741 ALA A 52