USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 295 hydrogens (2 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 16 GLN : amide:sc= 0.359 K(o=0.36,f=-2.3!) USER MOD Set 1.2: A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ 137:sc= 0.161 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 45:sc= 0.0761 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0129 K(o=-0.013,f=-0.86) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 99:sc= 1.28 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -23.024 15.562 -20.567 1.00 0.00 N ATOM 2 CA ALA A 1 -23.515 14.366 -19.856 1.00 0.00 C ATOM 3 C ALA A 1 -22.677 14.157 -18.589 1.00 0.00 C ATOM 4 O ALA A 1 -21.557 14.667 -18.569 1.00 0.00 O ATOM 5 CB ALA A 1 -23.470 13.140 -20.782 1.00 0.00 C ATOM 0 H1 ALA A 1 -22.978 15.365 -21.587 1.00 0.00 H new ATOM 0 H2 ALA A 1 -23.672 16.358 -20.397 1.00 0.00 H new ATOM 0 H3 ALA A 1 -22.075 15.808 -20.219 1.00 0.00 H new ATOM 0 HA ALA A 1 -24.555 14.507 -19.561 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -23.835 12.265 -20.245 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -24.099 13.319 -21.654 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -22.444 12.966 -21.105 1.00 0.00 H new ATOM 13 N PRO A 2 -23.184 13.472 -17.548 1.00 0.00 N ATOM 14 CA PRO A 2 -22.441 13.193 -16.317 1.00 0.00 C ATOM 15 C PRO A 2 -21.397 12.082 -16.551 1.00 0.00 C ATOM 16 O PRO A 2 -21.469 10.987 -15.986 1.00 0.00 O ATOM 17 CB PRO A 2 -23.509 12.840 -15.274 1.00 0.00 C ATOM 18 CG PRO A 2 -24.656 12.248 -16.095 1.00 0.00 C ATOM 19 CD PRO A 2 -24.499 12.846 -17.497 1.00 0.00 C ATOM 0 HA PRO A 2 -21.853 14.042 -15.968 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -23.131 12.124 -14.544 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -23.830 13.722 -14.719 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -24.599 11.160 -16.123 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -25.623 12.506 -15.663 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -24.587 12.071 -18.259 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -25.282 13.578 -17.694 1.00 0.00 H new ATOM 27 N LEU A 3 -20.440 12.368 -17.436 1.00 0.00 N ATOM 28 CA LEU A 3 -19.291 11.531 -17.760 1.00 0.00 C ATOM 29 C LEU A 3 -18.317 11.492 -16.568 1.00 0.00 C ATOM 30 O LEU A 3 -18.511 12.190 -15.570 1.00 0.00 O ATOM 31 CB LEU A 3 -18.614 12.075 -19.033 1.00 0.00 C ATOM 32 CG LEU A 3 -19.536 12.048 -20.274 1.00 0.00 C ATOM 33 CD1 LEU A 3 -19.354 13.320 -21.128 1.00 0.00 C ATOM 34 CD2 LEU A 3 -19.295 10.820 -21.151 1.00 0.00 C ATOM 0 H LEU A 3 -20.449 13.236 -17.972 1.00 0.00 H new ATOM 0 HA LEU A 3 -19.613 10.508 -17.953 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -18.288 13.099 -18.853 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -17.720 11.487 -19.240 1.00 0.00 H new ATOM 0 HG LEU A 3 -20.557 12.003 -19.894 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -20.014 13.274 -21.994 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -19.600 14.198 -20.530 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -18.319 13.388 -21.464 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -19.967 10.848 -22.009 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -18.262 10.818 -21.499 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -19.484 9.916 -20.572 1.00 0.00 H new ATOM 46 N GLU A 4 -17.260 10.675 -16.672 1.00 0.00 N ATOM 47 CA GLU A 4 -16.226 10.574 -15.634 1.00 0.00 C ATOM 48 C GLU A 4 -15.682 11.959 -15.199 1.00 0.00 C ATOM 49 O GLU A 4 -15.522 12.853 -16.043 1.00 0.00 O ATOM 50 CB GLU A 4 -15.084 9.661 -16.120 1.00 0.00 C ATOM 51 CG GLU A 4 -15.491 8.177 -16.234 1.00 0.00 C ATOM 52 CD GLU A 4 -15.696 7.674 -17.690 1.00 0.00 C ATOM 53 OE1 GLU A 4 -16.846 7.759 -18.165 1.00 0.00 O ATOM 54 OE2 GLU A 4 -14.752 7.152 -18.336 1.00 0.00 O ATOM 0 H GLU A 4 -17.098 10.068 -17.475 1.00 0.00 H new ATOM 0 HA GLU A 4 -16.688 10.134 -14.751 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -14.738 10.011 -17.093 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -14.242 9.747 -15.433 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -14.725 7.566 -15.757 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -16.415 8.023 -15.677 1.00 0.00 H new ATOM 61 N PRO A 5 -15.386 12.161 -13.896 1.00 0.00 N ATOM 62 CA PRO A 5 -14.909 13.444 -13.394 1.00 0.00 C ATOM 63 C PRO A 5 -13.534 13.752 -13.991 1.00 0.00 C ATOM 64 O PRO A 5 -12.602 12.950 -13.868 1.00 0.00 O ATOM 65 CB PRO A 5 -14.888 13.333 -11.865 1.00 0.00 C ATOM 66 CG PRO A 5 -14.877 11.831 -11.567 1.00 0.00 C ATOM 67 CD PRO A 5 -15.388 11.160 -12.845 1.00 0.00 C ATOM 0 HA PRO A 5 -15.555 14.273 -13.684 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -14.008 13.823 -11.447 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -15.761 13.815 -11.424 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -13.873 11.487 -11.317 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -15.516 11.594 -10.716 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -14.751 10.318 -13.117 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -16.392 10.764 -12.695 1.00 0.00 H new ATOM 75 N VAL A 6 -13.421 14.919 -14.636 1.00 0.00 N ATOM 76 CA VAL A 6 -12.155 15.439 -15.166 1.00 0.00 C ATOM 77 C VAL A 6 -11.081 15.446 -14.081 1.00 0.00 C ATOM 78 O VAL A 6 -11.418 15.623 -12.912 1.00 0.00 O ATOM 79 CB VAL A 6 -12.315 16.867 -15.738 1.00 0.00 C ATOM 80 CG1 VAL A 6 -13.347 16.906 -16.867 1.00 0.00 C ATOM 81 CG2 VAL A 6 -12.686 17.909 -14.666 1.00 0.00 C ATOM 0 H VAL A 6 -14.215 15.536 -14.807 1.00 0.00 H new ATOM 0 HA VAL A 6 -11.852 14.777 -15.977 1.00 0.00 H new ATOM 0 HB VAL A 6 -11.335 17.134 -16.134 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -13.434 17.924 -17.245 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -13.029 16.245 -17.673 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -14.314 16.576 -16.487 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -12.784 18.890 -15.131 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -13.632 17.632 -14.201 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -11.905 17.943 -13.906 1.00 0.00 H new ATOM 91 N TYR A 7 -9.810 15.319 -14.493 1.00 0.00 N ATOM 92 CA TYR A 7 -8.613 15.212 -13.651 1.00 0.00 C ATOM 93 C TYR A 7 -8.762 15.887 -12.269 1.00 0.00 C ATOM 94 O TYR A 7 -8.480 17.076 -12.139 1.00 0.00 O ATOM 95 CB TYR A 7 -7.393 15.756 -14.417 1.00 0.00 C ATOM 96 CG TYR A 7 -6.777 14.779 -15.401 1.00 0.00 C ATOM 97 CD1 TYR A 7 -6.112 13.639 -14.909 1.00 0.00 C ATOM 98 CD2 TYR A 7 -6.818 15.019 -16.789 1.00 0.00 C ATOM 99 CE1 TYR A 7 -5.486 12.737 -15.790 1.00 0.00 C ATOM 100 CE2 TYR A 7 -6.178 14.128 -17.678 1.00 0.00 C ATOM 101 CZ TYR A 7 -5.508 12.993 -17.180 1.00 0.00 C ATOM 102 OH TYR A 7 -4.841 12.142 -18.008 1.00 0.00 O ATOM 0 H TYR A 7 -9.579 15.286 -15.486 1.00 0.00 H new ATOM 0 HA TYR A 7 -8.466 14.154 -13.434 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -7.691 16.655 -14.956 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -6.631 16.054 -13.696 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -6.082 13.455 -13.845 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -7.339 15.884 -17.173 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -4.993 11.856 -15.407 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.202 14.317 -18.741 1.00 0.00 H new ATOM 0 HH TYR A 7 -4.944 12.441 -18.936 1.00 0.00 H new ATOM 112 N PRO A 8 -9.201 15.140 -11.224 1.00 0.00 N ATOM 113 CA PRO A 8 -9.495 15.728 -9.918 1.00 0.00 C ATOM 114 C PRO A 8 -8.229 15.989 -9.086 1.00 0.00 C ATOM 115 O PRO A 8 -8.315 16.577 -8.007 1.00 0.00 O ATOM 116 CB PRO A 8 -10.448 14.737 -9.236 1.00 0.00 C ATOM 117 CG PRO A 8 -10.175 13.387 -9.902 1.00 0.00 C ATOM 118 CD PRO A 8 -9.558 13.727 -11.259 1.00 0.00 C ATOM 0 HA PRO A 8 -9.948 16.714 -10.022 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -10.264 14.690 -8.163 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -11.487 15.037 -9.368 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.496 12.782 -9.301 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -11.094 12.813 -10.020 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.678 13.112 -11.447 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -10.265 13.528 -12.065 1.00 0.00 H new ATOM 126 N GLY A 9 -7.065 15.557 -9.597 1.00 0.00 N ATOM 127 CA GLY A 9 -5.739 15.810 -9.044 1.00 0.00 C ATOM 128 C GLY A 9 -5.295 17.253 -9.281 1.00 0.00 C ATOM 129 O GLY A 9 -5.643 18.131 -8.497 1.00 0.00 O ATOM 0 H GLY A 9 -7.029 14.996 -10.448 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.745 15.602 -7.974 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.019 15.128 -9.497 1.00 0.00 H new ATOM 133 N ASP A 10 -4.534 17.480 -10.360 1.00 0.00 N ATOM 134 CA ASP A 10 -4.025 18.785 -10.829 1.00 0.00 C ATOM 135 C ASP A 10 -3.552 19.721 -9.696 1.00 0.00 C ATOM 136 O ASP A 10 -4.260 20.629 -9.280 1.00 0.00 O ATOM 137 CB ASP A 10 -5.054 19.440 -11.778 1.00 0.00 C ATOM 138 CG ASP A 10 -4.378 20.114 -12.971 1.00 0.00 C ATOM 139 OD1 ASP A 10 -3.611 19.412 -13.665 1.00 0.00 O ATOM 140 OD2 ASP A 10 -4.644 21.317 -13.197 1.00 0.00 O ATOM 0 H ASP A 10 -4.237 16.716 -10.967 1.00 0.00 H new ATOM 0 HA ASP A 10 -3.113 18.595 -11.395 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -5.752 18.683 -12.136 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.638 20.177 -11.227 1.00 0.00 H new ATOM 145 N ASN A 11 -2.328 19.487 -9.180 1.00 0.00 N ATOM 146 CA ASN A 11 -1.811 20.140 -7.967 1.00 0.00 C ATOM 147 C ASN A 11 -2.740 19.887 -6.756 1.00 0.00 C ATOM 148 O ASN A 11 -3.508 20.743 -6.312 1.00 0.00 O ATOM 149 CB ASN A 11 -1.518 21.641 -8.251 1.00 0.00 C ATOM 150 CG ASN A 11 -0.039 21.981 -8.192 1.00 0.00 C ATOM 151 OD1 ASN A 11 0.540 22.125 -7.128 1.00 0.00 O ATOM 152 ND2 ASN A 11 0.590 22.169 -9.337 1.00 0.00 N ATOM 0 H ASN A 11 -1.667 18.833 -9.600 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.857 19.693 -7.687 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.905 21.900 -9.236 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.055 22.253 -7.526 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.574 22.438 -9.340 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.092 22.045 -10.219 1.00 0.00 H new ATOM 159 N ALA A 12 -2.629 18.674 -6.195 1.00 0.00 N ATOM 160 CA ALA A 12 -3.376 18.238 -5.025 1.00 0.00 C ATOM 161 C ALA A 12 -2.440 17.969 -3.836 1.00 0.00 C ATOM 162 O ALA A 12 -1.218 18.075 -3.941 1.00 0.00 O ATOM 163 CB ALA A 12 -4.231 17.017 -5.401 1.00 0.00 C ATOM 0 H ALA A 12 -2.000 17.958 -6.558 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.048 19.032 -4.699 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.794 16.684 -4.529 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.923 17.289 -6.198 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -3.583 16.210 -5.744 1.00 0.00 H new ATOM 169 N THR A 13 -3.052 17.641 -2.702 1.00 0.00 N ATOM 170 CA THR A 13 -2.441 17.420 -1.396 1.00 0.00 C ATOM 171 C THR A 13 -1.287 16.396 -1.448 1.00 0.00 C ATOM 172 O THR A 13 -1.535 15.195 -1.518 1.00 0.00 O ATOM 173 CB THR A 13 -3.524 16.977 -0.404 1.00 0.00 C ATOM 174 OG1 THR A 13 -4.298 15.913 -0.920 1.00 0.00 O ATOM 175 CG2 THR A 13 -4.544 18.071 -0.098 1.00 0.00 C ATOM 0 H THR A 13 -4.063 17.513 -2.670 1.00 0.00 H new ATOM 0 HA THR A 13 -1.998 18.359 -1.065 1.00 0.00 H new ATOM 0 HB THR A 13 -2.963 16.699 0.488 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.707 15.246 -1.327 1.00 0.00 H new ATOM 0 HG21 THR A 13 -5.282 17.693 0.610 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.035 18.932 0.334 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.044 18.370 -1.019 1.00 0.00 H new ATOM 183 N PRO A 14 -0.007 16.813 -1.401 1.00 0.00 N ATOM 184 CA PRO A 14 1.131 15.937 -1.686 1.00 0.00 C ATOM 185 C PRO A 14 1.324 14.877 -0.594 1.00 0.00 C ATOM 186 O PRO A 14 1.504 13.695 -0.882 1.00 0.00 O ATOM 187 CB PRO A 14 2.343 16.863 -1.838 1.00 0.00 C ATOM 188 CG PRO A 14 1.945 18.189 -1.182 1.00 0.00 C ATOM 189 CD PRO A 14 0.423 18.154 -1.048 1.00 0.00 C ATOM 0 HA PRO A 14 0.974 15.360 -2.597 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.223 16.437 -1.355 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.595 17.007 -2.889 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.420 18.300 -0.207 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.264 19.036 -1.790 1.00 0.00 H new ATOM 0 HD2 PRO A 14 0.120 18.400 -0.030 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.038 18.892 -1.705 1.00 0.00 H new ATOM 197 N GLU A 15 1.205 15.311 0.660 1.00 0.00 N ATOM 198 CA GLU A 15 1.364 14.483 1.867 1.00 0.00 C ATOM 199 C GLU A 15 0.239 13.451 2.024 1.00 0.00 C ATOM 200 O GLU A 15 0.402 12.453 2.725 1.00 0.00 O ATOM 201 CB GLU A 15 1.453 15.436 3.082 1.00 0.00 C ATOM 202 CG GLU A 15 2.434 14.986 4.168 1.00 0.00 C ATOM 203 CD GLU A 15 3.049 16.190 4.908 1.00 0.00 C ATOM 204 OE1 GLU A 15 2.270 16.977 5.494 1.00 0.00 O ATOM 205 OE2 GLU A 15 4.295 16.321 4.866 1.00 0.00 O ATOM 0 H GLU A 15 0.987 16.284 0.877 1.00 0.00 H new ATOM 0 HA GLU A 15 2.277 13.893 1.788 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.747 16.425 2.732 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.461 15.536 3.524 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.918 14.344 4.882 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.228 14.390 3.718 1.00 0.00 H new ATOM 212 N GLN A 16 -0.871 13.650 1.311 1.00 0.00 N ATOM 213 CA GLN A 16 -1.990 12.723 1.177 1.00 0.00 C ATOM 214 C GLN A 16 -1.934 11.931 -0.146 1.00 0.00 C ATOM 215 O GLN A 16 -2.386 10.792 -0.195 1.00 0.00 O ATOM 216 CB GLN A 16 -3.286 13.537 1.339 1.00 0.00 C ATOM 217 CG GLN A 16 -4.586 12.815 0.951 1.00 0.00 C ATOM 218 CD GLN A 16 -4.912 11.582 1.802 1.00 0.00 C ATOM 219 OE1 GLN A 16 -4.175 11.148 2.682 1.00 0.00 O ATOM 220 NE2 GLN A 16 -6.061 10.982 1.574 1.00 0.00 N ATOM 0 H GLN A 16 -1.019 14.510 0.784 1.00 0.00 H new ATOM 0 HA GLN A 16 -1.944 11.959 1.953 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -3.366 13.853 2.379 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -3.202 14.441 0.736 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.414 13.520 1.026 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.519 12.511 -0.094 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -6.683 11.332 0.846 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -6.329 10.167 2.126 1.00 0.00 H new ATOM 229 N MET A 17 -1.334 12.480 -1.210 1.00 0.00 N ATOM 230 CA MET A 17 -1.124 11.816 -2.495 1.00 0.00 C ATOM 231 C MET A 17 -0.122 10.674 -2.351 1.00 0.00 C ATOM 232 O MET A 17 -0.413 9.555 -2.776 1.00 0.00 O ATOM 233 CB MET A 17 -0.633 12.844 -3.522 1.00 0.00 C ATOM 234 CG MET A 17 -1.765 13.335 -4.422 1.00 0.00 C ATOM 235 SD MET A 17 -1.821 12.481 -6.021 1.00 0.00 S ATOM 236 CE MET A 17 -3.579 12.626 -6.427 1.00 0.00 C ATOM 0 H MET A 17 -0.970 13.433 -1.195 1.00 0.00 H new ATOM 0 HA MET A 17 -2.067 11.390 -2.839 1.00 0.00 H new ATOM 0 HB2 MET A 17 -0.188 13.693 -3.002 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.151 12.399 -4.135 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.716 13.196 -3.909 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.648 14.405 -4.592 1.00 0.00 H new ATOM 0 HE1 MET A 17 -3.772 12.146 -7.387 1.00 0.00 H new ATOM 0 HE2 MET A 17 -4.173 12.140 -5.653 1.00 0.00 H new ATOM 0 HE3 MET A 17 -3.853 13.679 -6.486 1.00 0.00 H new ATOM 245 N ALA A 18 1.011 10.931 -1.682 1.00 0.00 N ATOM 246 CA ALA A 18 1.974 9.878 -1.370 1.00 0.00 C ATOM 247 C ALA A 18 1.352 8.765 -0.513 1.00 0.00 C ATOM 248 O ALA A 18 1.761 7.613 -0.610 1.00 0.00 O ATOM 249 CB ALA A 18 3.221 10.493 -0.711 1.00 0.00 C ATOM 0 H ALA A 18 1.278 11.858 -1.350 1.00 0.00 H new ATOM 0 HA ALA A 18 2.280 9.401 -2.301 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.937 9.704 -0.480 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.678 11.209 -1.394 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.933 11.002 0.209 1.00 0.00 H new ATOM 255 N ARG A 19 0.317 9.101 0.272 1.00 0.00 N ATOM 256 CA ARG A 19 -0.446 8.153 1.070 1.00 0.00 C ATOM 257 C ARG A 19 -1.447 7.362 0.238 1.00 0.00 C ATOM 258 O ARG A 19 -1.437 6.141 0.342 1.00 0.00 O ATOM 259 CB ARG A 19 -1.125 8.876 2.247 1.00 0.00 C ATOM 260 CG ARG A 19 -0.555 8.369 3.576 1.00 0.00 C ATOM 261 CD ARG A 19 -0.991 6.924 3.917 1.00 0.00 C ATOM 262 NE ARG A 19 -2.145 6.898 4.837 1.00 0.00 N ATOM 263 CZ ARG A 19 -2.125 7.226 6.127 1.00 0.00 C ATOM 264 NH1 ARG A 19 -1.019 7.611 6.721 1.00 0.00 N ATOM 265 NH2 ARG A 19 -3.221 7.182 6.846 1.00 0.00 N ATOM 0 H ARG A 19 -0.013 10.062 0.366 1.00 0.00 H new ATOM 0 HA ARG A 19 0.253 7.420 1.472 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.969 9.951 2.162 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.201 8.707 2.216 1.00 0.00 H new ATOM 0 HG2 ARG A 19 0.533 8.413 3.537 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.873 9.036 4.378 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.248 6.396 2.998 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.155 6.390 4.369 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.040 6.601 4.449 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.148 7.664 6.193 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.031 7.857 7.711 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.101 6.894 6.418 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.194 7.436 7.834 1.00 0.00 H new ATOM 279 N TYR A 20 -2.259 8.005 -0.595 1.00 0.00 N ATOM 280 CA TYR A 20 -3.213 7.369 -1.499 1.00 0.00 C ATOM 281 C TYR A 20 -2.542 6.285 -2.355 1.00 0.00 C ATOM 282 O TYR A 20 -3.005 5.150 -2.391 1.00 0.00 O ATOM 283 CB TYR A 20 -3.849 8.448 -2.386 1.00 0.00 C ATOM 284 CG TYR A 20 -5.176 9.024 -1.917 1.00 0.00 C ATOM 285 CD1 TYR A 20 -6.243 8.169 -1.567 1.00 0.00 C ATOM 286 CD2 TYR A 20 -5.364 10.414 -1.890 1.00 0.00 C ATOM 287 CE1 TYR A 20 -7.471 8.704 -1.132 1.00 0.00 C ATOM 288 CE2 TYR A 20 -6.601 10.958 -1.492 1.00 0.00 C ATOM 289 CZ TYR A 20 -7.645 10.103 -1.081 1.00 0.00 C ATOM 290 OH TYR A 20 -8.783 10.652 -0.577 1.00 0.00 O ATOM 0 H TYR A 20 -2.272 9.023 -0.662 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.985 6.875 -0.909 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.138 9.268 -2.486 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.993 8.028 -3.382 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.117 7.098 -1.633 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.556 11.071 -2.176 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -8.276 8.046 -0.839 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -6.750 12.028 -1.502 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.723 11.629 -0.622 1.00 0.00 H new ATOM 300 N TYR A 21 -1.426 6.632 -3.008 1.00 0.00 N ATOM 301 CA TYR A 21 -0.647 5.691 -3.818 1.00 0.00 C ATOM 302 C TYR A 21 -0.080 4.533 -2.994 1.00 0.00 C ATOM 303 O TYR A 21 -0.168 3.378 -3.406 1.00 0.00 O ATOM 304 CB TYR A 21 0.482 6.457 -4.510 1.00 0.00 C ATOM 305 CG TYR A 21 0.085 7.086 -5.836 1.00 0.00 C ATOM 306 CD1 TYR A 21 -0.699 8.257 -5.879 1.00 0.00 C ATOM 307 CD2 TYR A 21 0.529 6.496 -7.035 1.00 0.00 C ATOM 308 CE1 TYR A 21 -1.010 8.853 -7.112 1.00 0.00 C ATOM 309 CE2 TYR A 21 0.233 7.105 -8.276 1.00 0.00 C ATOM 310 CZ TYR A 21 -0.526 8.288 -8.312 1.00 0.00 C ATOM 311 OH TYR A 21 -0.767 8.909 -9.507 1.00 0.00 O ATOM 0 H TYR A 21 -1.038 7.575 -2.989 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.314 5.245 -4.556 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.838 7.240 -3.841 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.317 5.777 -4.678 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -1.061 8.697 -4.962 1.00 0.00 H new ATOM 0 HD2 TYR A 21 1.096 5.577 -7.007 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.620 9.744 -7.142 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.589 6.662 -9.195 1.00 0.00 H new ATOM 0 HH TYR A 21 -0.364 8.389 -10.233 1.00 0.00 H new ATOM 321 N SER A 22 0.467 4.826 -1.808 1.00 0.00 N ATOM 322 CA SER A 22 1.000 3.798 -0.926 1.00 0.00 C ATOM 323 C SER A 22 -0.105 2.863 -0.417 1.00 0.00 C ATOM 324 O SER A 22 0.110 1.658 -0.298 1.00 0.00 O ATOM 325 CB SER A 22 1.726 4.428 0.264 1.00 0.00 C ATOM 326 OG SER A 22 2.488 3.441 0.931 1.00 0.00 O ATOM 0 H SER A 22 0.549 5.774 -1.442 1.00 0.00 H new ATOM 0 HA SER A 22 1.708 3.209 -1.509 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.376 5.234 -0.078 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.004 4.870 0.951 1.00 0.00 H new ATOM 0 HG SER A 22 2.954 3.846 1.692 1.00 0.00 H new ATOM 332 N ALA A 23 -1.294 3.424 -0.146 1.00 0.00 N ATOM 333 CA ALA A 23 -2.480 2.667 0.220 1.00 0.00 C ATOM 334 C ALA A 23 -2.920 1.776 -0.937 1.00 0.00 C ATOM 335 O ALA A 23 -3.183 0.609 -0.677 1.00 0.00 O ATOM 336 CB ALA A 23 -3.618 3.602 0.663 1.00 0.00 C ATOM 0 H ALA A 23 -1.451 4.431 -0.178 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.231 2.028 1.067 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.493 3.009 0.931 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.296 4.184 1.527 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.874 4.277 -0.154 1.00 0.00 H new ATOM 342 N LEU A 24 -2.933 2.256 -2.190 1.00 0.00 N ATOM 343 CA LEU A 24 -3.216 1.438 -3.370 1.00 0.00 C ATOM 344 C LEU A 24 -2.274 0.224 -3.429 1.00 0.00 C ATOM 345 O LEU A 24 -2.741 -0.901 -3.596 1.00 0.00 O ATOM 346 CB LEU A 24 -3.163 2.359 -4.616 1.00 0.00 C ATOM 347 CG LEU A 24 -2.833 1.674 -5.954 1.00 0.00 C ATOM 348 CD1 LEU A 24 -4.007 0.842 -6.470 1.00 0.00 C ATOM 349 CD2 LEU A 24 -2.444 2.708 -7.015 1.00 0.00 C ATOM 0 H LEU A 24 -2.745 3.234 -2.410 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.216 1.005 -3.327 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.127 2.857 -4.715 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.420 3.136 -4.436 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.990 1.008 -5.768 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.734 0.375 -7.416 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.253 0.069 -5.742 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.872 1.488 -6.621 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.215 2.200 -7.952 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.272 3.399 -7.170 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.567 3.262 -6.679 1.00 0.00 H new ATOM 361 N ARG A 25 -0.965 0.443 -3.247 1.00 0.00 N ATOM 362 CA ARG A 25 0.014 -0.645 -3.233 1.00 0.00 C ATOM 363 C ARG A 25 -0.269 -1.660 -2.122 1.00 0.00 C ATOM 364 O ARG A 25 -0.341 -2.869 -2.381 1.00 0.00 O ATOM 365 CB ARG A 25 1.441 -0.068 -3.135 1.00 0.00 C ATOM 366 CG ARG A 25 2.239 -0.345 -4.416 1.00 0.00 C ATOM 367 CD ARG A 25 2.506 -1.839 -4.630 1.00 0.00 C ATOM 368 NE ARG A 25 3.906 -2.197 -4.344 1.00 0.00 N ATOM 369 CZ ARG A 25 4.442 -3.403 -4.506 1.00 0.00 C ATOM 370 NH1 ARG A 25 3.727 -4.426 -4.919 1.00 0.00 N ATOM 371 NH2 ARG A 25 5.715 -3.594 -4.262 1.00 0.00 N ATOM 0 H ARG A 25 -0.561 1.369 -3.107 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.072 -1.192 -4.172 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.391 1.007 -2.960 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.956 -0.507 -2.280 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.693 0.049 -5.273 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.189 0.188 -4.371 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.845 -2.421 -3.988 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.267 -2.106 -5.659 1.00 0.00 H new ATOM 0 HE ARG A 25 4.515 -1.458 -3.992 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.735 -4.305 -5.124 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.164 -5.340 -5.035 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.296 -2.817 -3.947 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.125 -4.520 -4.387 1.00 0.00 H new ATOM 385 N ARG A 26 -0.450 -1.182 -0.883 1.00 0.00 N ATOM 386 CA ARG A 26 -0.734 -2.041 0.273 1.00 0.00 C ATOM 387 C ARG A 26 -2.082 -2.759 0.152 1.00 0.00 C ATOM 388 O ARG A 26 -2.188 -3.920 0.527 1.00 0.00 O ATOM 389 CB ARG A 26 -0.666 -1.208 1.560 1.00 0.00 C ATOM 390 CG ARG A 26 -0.248 -2.064 2.766 1.00 0.00 C ATOM 391 CD ARG A 26 -1.248 -2.033 3.933 1.00 0.00 C ATOM 392 NE ARG A 26 -0.558 -1.805 5.211 1.00 0.00 N ATOM 393 CZ ARG A 26 -0.146 -0.637 5.687 1.00 0.00 C ATOM 394 NH1 ARG A 26 -0.380 0.492 5.046 1.00 0.00 N ATOM 395 NH2 ARG A 26 0.518 -0.574 6.813 1.00 0.00 N ATOM 0 H ARG A 26 -0.403 -0.189 -0.655 1.00 0.00 H new ATOM 0 HA ARG A 26 0.026 -2.822 0.306 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.044 -0.392 1.429 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.639 -0.756 1.753 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -0.119 -3.096 2.439 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.722 -1.720 3.124 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -1.983 -1.245 3.766 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -1.795 -2.975 3.974 1.00 0.00 H new ATOM 0 HE ARG A 26 -0.378 -2.626 5.789 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -0.889 0.481 4.162 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -0.052 1.376 5.434 1.00 0.00 H new ATOM 0 HH21 ARG A 26 0.723 -1.427 7.333 1.00 0.00 H new ATOM 0 HH22 ARG A 26 0.831 0.329 7.171 1.00 0.00 H new ATOM 409 N TYR A 27 -3.094 -2.074 -0.396 1.00 0.00 N ATOM 410 CA TYR A 27 -4.438 -2.579 -0.649 1.00 0.00 C ATOM 411 C TYR A 27 -4.408 -3.742 -1.640 1.00 0.00 C ATOM 412 O TYR A 27 -4.979 -4.791 -1.353 1.00 0.00 O ATOM 413 CB TYR A 27 -5.307 -1.432 -1.159 1.00 0.00 C ATOM 414 CG TYR A 27 -6.737 -1.786 -1.498 1.00 0.00 C ATOM 415 CD1 TYR A 27 -7.556 -2.372 -0.512 1.00 0.00 C ATOM 416 CD2 TYR A 27 -7.252 -1.501 -2.775 1.00 0.00 C ATOM 417 CE1 TYR A 27 -8.900 -2.664 -0.803 1.00 0.00 C ATOM 418 CE2 TYR A 27 -8.598 -1.783 -3.068 1.00 0.00 C ATOM 419 CZ TYR A 27 -9.426 -2.357 -2.077 1.00 0.00 C ATOM 420 OH TYR A 27 -10.720 -2.658 -2.350 1.00 0.00 O ATOM 0 H TYR A 27 -2.985 -1.103 -0.688 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.864 -2.964 0.277 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.317 -0.646 -0.404 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.836 -1.013 -2.048 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -7.152 -2.596 0.464 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -6.614 -1.066 -3.530 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.529 -3.122 -0.054 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -8.998 -1.562 -4.047 1.00 0.00 H new ATOM 0 HH TYR A 27 -10.933 -2.385 -3.267 1.00 0.00 H new ATOM 430 N ILE A 28 -3.694 -3.588 -2.765 1.00 0.00 N ATOM 431 CA ILE A 28 -3.472 -4.669 -3.729 1.00 0.00 C ATOM 432 C ILE A 28 -2.802 -5.865 -3.048 1.00 0.00 C ATOM 433 O ILE A 28 -3.271 -7.000 -3.209 1.00 0.00 O ATOM 434 CB ILE A 28 -2.672 -4.178 -4.955 1.00 0.00 C ATOM 435 CG1 ILE A 28 -3.540 -3.229 -5.810 1.00 0.00 C ATOM 436 CG2 ILE A 28 -2.168 -5.365 -5.807 1.00 0.00 C ATOM 437 CD1 ILE A 28 -2.715 -2.422 -6.826 1.00 0.00 C ATOM 0 H ILE A 28 -3.254 -2.707 -3.030 1.00 0.00 H new ATOM 0 HA ILE A 28 -4.442 -5.000 -4.101 1.00 0.00 H new ATOM 0 HB ILE A 28 -1.800 -3.633 -4.595 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -4.293 -3.812 -6.341 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -4.073 -2.541 -5.154 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.608 -4.987 -6.663 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.520 -5.999 -5.201 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -3.019 -5.948 -6.159 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.377 -1.773 -7.399 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -1.980 -1.815 -6.298 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.202 -3.105 -7.503 1.00 0.00 H new ATOM 448 N ASN A 29 -1.738 -5.639 -2.261 1.00 0.00 N ATOM 449 CA ASN A 29 -1.080 -6.714 -1.507 1.00 0.00 C ATOM 450 C ASN A 29 -2.062 -7.412 -0.550 1.00 0.00 C ATOM 451 O ASN A 29 -2.154 -8.637 -0.549 1.00 0.00 O ATOM 452 CB ASN A 29 0.153 -6.161 -0.766 1.00 0.00 C ATOM 453 CG ASN A 29 1.061 -7.262 -0.242 1.00 0.00 C ATOM 454 OD1 ASN A 29 1.140 -8.358 -0.777 1.00 0.00 O ATOM 455 ND2 ASN A 29 1.798 -7.013 0.825 1.00 0.00 N ATOM 0 H ASN A 29 -1.316 -4.720 -2.131 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.739 -7.474 -2.210 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.719 -5.518 -1.440 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.176 -5.539 0.067 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.423 -7.731 1.192 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.743 -6.103 1.282 1.00 0.00 H new ATOM 462 N MET A 30 -2.840 -6.646 0.224 1.00 0.00 N ATOM 463 CA MET A 30 -3.866 -7.172 1.124 1.00 0.00 C ATOM 464 C MET A 30 -4.928 -7.997 0.380 1.00 0.00 C ATOM 465 O MET A 30 -5.252 -9.105 0.810 1.00 0.00 O ATOM 466 CB MET A 30 -4.519 -6.028 1.911 1.00 0.00 C ATOM 467 CG MET A 30 -5.229 -6.562 3.160 1.00 0.00 C ATOM 468 SD MET A 30 -6.645 -5.585 3.723 1.00 0.00 S ATOM 469 CE MET A 30 -7.951 -6.370 2.737 1.00 0.00 C ATOM 0 H MET A 30 -2.771 -5.628 0.241 1.00 0.00 H new ATOM 0 HA MET A 30 -3.372 -7.848 1.822 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.760 -5.301 2.201 1.00 0.00 H new ATOM 0 HB3 MET A 30 -5.234 -5.506 1.276 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.567 -7.579 2.959 1.00 0.00 H new ATOM 0 HG3 MET A 30 -4.504 -6.622 3.972 1.00 0.00 H new ATOM 0 HE1 MET A 30 -8.907 -5.893 2.954 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.723 -6.260 1.677 1.00 0.00 H new ATOM 0 HE3 MET A 30 -8.009 -7.429 2.987 1.00 0.00 H new ATOM 478 N LEU A 31 -5.441 -7.495 -0.746 1.00 0.00 N ATOM 479 CA LEU A 31 -6.375 -8.187 -1.632 1.00 0.00 C ATOM 480 C LEU A 31 -5.769 -9.436 -2.294 1.00 0.00 C ATOM 481 O LEU A 31 -6.504 -10.334 -2.697 1.00 0.00 O ATOM 482 CB LEU A 31 -6.824 -7.189 -2.709 1.00 0.00 C ATOM 483 CG LEU A 31 -7.937 -6.230 -2.260 1.00 0.00 C ATOM 484 CD1 LEU A 31 -8.130 -5.196 -3.372 1.00 0.00 C ATOM 485 CD2 LEU A 31 -9.250 -6.980 -1.988 1.00 0.00 C ATOM 0 H LEU A 31 -5.207 -6.559 -1.077 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.216 -8.540 -1.035 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.962 -6.603 -3.026 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.169 -7.745 -3.581 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.653 -5.745 -1.326 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.916 -4.497 -3.086 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.199 -4.652 -3.528 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.413 -5.703 -4.295 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -10.015 -6.271 -1.672 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -9.576 -7.485 -2.897 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.092 -7.717 -1.201 1.00 0.00 H new ATOM 497 N THR A 32 -4.438 -9.502 -2.372 1.00 0.00 N ATOM 498 CA THR A 32 -3.663 -10.609 -2.946 1.00 0.00 C ATOM 499 C THR A 32 -2.994 -11.438 -1.839 1.00 0.00 C ATOM 500 O THR A 32 -2.052 -12.187 -2.101 1.00 0.00 O ATOM 501 CB THR A 32 -2.668 -10.092 -4.008 1.00 0.00 C ATOM 502 OG1 THR A 32 -3.252 -9.059 -4.784 1.00 0.00 O ATOM 503 CG2 THR A 32 -2.253 -11.167 -5.019 1.00 0.00 C ATOM 0 H THR A 32 -3.842 -8.752 -2.021 1.00 0.00 H new ATOM 0 HA THR A 32 -4.342 -11.284 -3.467 1.00 0.00 H new ATOM 0 HB THR A 32 -1.804 -9.754 -3.437 1.00 0.00 H new ATOM 0 HG1 THR A 32 -2.952 -8.188 -4.449 1.00 0.00 H new ATOM 0 HG21 THR A 32 -1.554 -10.740 -5.738 1.00 0.00 H new ATOM 0 HG22 THR A 32 -1.775 -11.994 -4.495 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.135 -11.532 -5.545 1.00 0.00 H new ATOM 511 N ARG A 33 -3.495 -11.361 -0.590 1.00 0.00 N ATOM 512 CA ARG A 33 -3.079 -12.231 0.524 1.00 0.00 C ATOM 513 C ARG A 33 -3.073 -13.722 0.145 1.00 0.00 C ATOM 514 O ARG A 33 -2.046 -14.372 0.353 1.00 0.00 O ATOM 515 CB ARG A 33 -3.964 -12.018 1.771 1.00 0.00 C ATOM 516 CG ARG A 33 -3.306 -11.205 2.892 1.00 0.00 C ATOM 517 CD ARG A 33 -3.978 -11.563 4.231 1.00 0.00 C ATOM 518 NE ARG A 33 -4.218 -10.388 5.086 1.00 0.00 N ATOM 519 CZ ARG A 33 -4.930 -10.377 6.210 1.00 0.00 C ATOM 520 NH1 ARG A 33 -5.483 -11.464 6.690 1.00 0.00 N ATOM 521 NH2 ARG A 33 -5.108 -9.255 6.868 1.00 0.00 N ATOM 0 H ARG A 33 -4.209 -10.683 -0.325 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.055 -11.941 0.758 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.882 -11.515 1.467 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.250 -12.992 2.167 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.238 -11.421 2.937 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -3.408 -10.138 2.693 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -4.927 -12.062 4.033 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.350 -12.274 4.768 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.802 -9.505 4.790 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.373 -12.351 6.199 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -6.023 -11.423 7.554 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.700 -8.388 6.518 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -5.654 -9.250 7.729 1.00 0.00 H new ATOM 535 N PRO A 34 -4.194 -14.303 -0.343 1.00 0.00 N ATOM 536 CA PRO A 34 -4.250 -15.712 -0.700 1.00 0.00 C ATOM 537 C PRO A 34 -3.526 -15.958 -2.026 1.00 0.00 C ATOM 538 O PRO A 34 -4.098 -15.804 -3.100 1.00 0.00 O ATOM 539 CB PRO A 34 -5.733 -16.083 -0.744 1.00 0.00 C ATOM 540 CG PRO A 34 -6.454 -14.771 -1.032 1.00 0.00 C ATOM 541 CD PRO A 34 -5.488 -13.671 -0.593 1.00 0.00 C ATOM 0 HA PRO A 34 -3.738 -16.344 0.026 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -5.933 -16.823 -1.519 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -6.061 -16.515 0.201 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -6.697 -14.681 -2.091 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -7.394 -14.711 -0.483 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -5.400 -12.907 -1.365 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -5.853 -13.175 0.306 1.00 0.00 H new ATOM 549 N ARG A 35 -2.246 -16.345 -1.925 1.00 0.00 N ATOM 550 CA ARG A 35 -1.391 -16.729 -3.059 1.00 0.00 C ATOM 551 C ARG A 35 -0.133 -17.477 -2.593 1.00 0.00 C ATOM 552 O ARG A 35 0.289 -18.434 -3.236 1.00 0.00 O ATOM 553 CB ARG A 35 -0.989 -15.481 -3.870 1.00 0.00 C ATOM 554 CG ARG A 35 -0.898 -15.782 -5.376 1.00 0.00 C ATOM 555 CD ARG A 35 -2.286 -15.866 -6.037 1.00 0.00 C ATOM 556 NE ARG A 35 -2.475 -17.119 -6.797 1.00 0.00 N ATOM 557 CZ ARG A 35 -3.426 -17.361 -7.698 1.00 0.00 C ATOM 558 NH1 ARG A 35 -4.319 -16.449 -8.027 1.00 0.00 N ATOM 559 NH2 ARG A 35 -3.478 -18.536 -8.284 1.00 0.00 N ATOM 0 H ARG A 35 -1.763 -16.401 -1.028 1.00 0.00 H new ATOM 0 HA ARG A 35 -1.967 -17.403 -3.692 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.718 -14.688 -3.701 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.027 -15.111 -3.515 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -0.311 -15.005 -5.865 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.369 -16.723 -5.525 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.056 -15.791 -5.269 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.419 -15.016 -6.706 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.812 -17.873 -6.614 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.294 -15.529 -7.588 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.035 -16.664 -8.721 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.794 -19.254 -8.048 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.203 -18.730 -8.975 1.00 0.00 H new ATOM 573 N TYR A 36 0.442 -17.015 -1.484 1.00 0.00 N ATOM 574 CA TYR A 36 1.652 -17.562 -0.869 1.00 0.00 C ATOM 575 C TYR A 36 1.383 -18.932 -0.225 1.00 0.00 C ATOM 576 O TYR A 36 0.393 -19.134 0.469 1.00 0.00 O ATOM 577 CB TYR A 36 2.179 -16.549 0.167 1.00 0.00 C ATOM 578 CG TYR A 36 3.688 -16.391 0.165 1.00 0.00 C ATOM 579 CD1 TYR A 36 4.520 -17.393 0.722 1.00 0.00 C ATOM 580 CD2 TYR A 36 4.261 -15.237 -0.408 1.00 0.00 C ATOM 581 CE1 TYR A 36 5.922 -17.254 0.671 1.00 0.00 C ATOM 582 CE2 TYR A 36 5.658 -15.082 -0.434 1.00 0.00 C ATOM 583 CZ TYR A 36 6.493 -16.097 0.085 1.00 0.00 C ATOM 584 OH TYR A 36 7.841 -15.947 -0.016 1.00 0.00 O ATOM 0 H TYR A 36 0.064 -16.220 -0.969 1.00 0.00 H new ATOM 0 HA TYR A 36 2.408 -17.722 -1.637 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.722 -15.578 -0.025 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.858 -16.861 1.161 1.00 0.00 H new ATOM 0 HD1 TYR A 36 4.080 -18.264 1.186 1.00 0.00 H new ATOM 0 HD2 TYR A 36 3.626 -14.471 -0.828 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.558 -18.026 1.077 1.00 0.00 H new ATOM 0 HE2 TYR A 36 6.094 -14.186 -0.851 1.00 0.00 H new ATOM 0 HH TYR A 36 8.043 -15.090 -0.447 1.00 0.00 H new HETATM 594 N NH2 A 37 2.259 -19.905 -0.414 1.00 0.00 N TER 597 NH2 A 37