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 Single : A 1 ALA N :NH3+ -128:sc= -0.169 (180deg=-1.64!) 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 180:sc=-0.00215 USER MOD Single : A 16 GLN : amide:sc= -0.298 K(o=-0.3,f=-1.8!) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 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 X(o=0,f=-0.028) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 77:sc= 0.121 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -20.730 13.118 -4.251 1.00 0.00 N ATOM 2 CA ALA A 1 -21.163 14.230 -3.386 1.00 0.00 C ATOM 3 C ALA A 1 -22.651 14.079 -2.989 1.00 0.00 C ATOM 4 O ALA A 1 -23.468 14.893 -3.407 1.00 0.00 O ATOM 5 CB ALA A 1 -20.876 15.567 -4.088 1.00 0.00 C ATOM 0 H1 ALA A 1 -19.867 12.690 -3.860 1.00 0.00 H new ATOM 0 H2 ALA A 1 -21.482 12.401 -4.297 1.00 0.00 H new ATOM 0 H3 ALA A 1 -20.535 13.478 -5.207 1.00 0.00 H new ATOM 0 HA ALA A 1 -20.595 14.209 -2.456 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -21.196 16.390 -3.449 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -19.807 15.654 -4.283 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -21.421 15.607 -5.031 1.00 0.00 H new ATOM 13 N PRO A 2 -23.016 13.035 -2.214 1.00 0.00 N ATOM 14 CA PRO A 2 -24.415 12.745 -1.891 1.00 0.00 C ATOM 15 C PRO A 2 -25.000 13.769 -0.912 1.00 0.00 C ATOM 16 O PRO A 2 -26.001 14.406 -1.226 1.00 0.00 O ATOM 17 CB PRO A 2 -24.422 11.317 -1.336 1.00 0.00 C ATOM 18 CG PRO A 2 -22.997 11.067 -0.830 1.00 0.00 C ATOM 19 CD PRO A 2 -22.117 12.080 -1.567 1.00 0.00 C ATOM 0 HA PRO A 2 -25.056 12.819 -2.770 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -25.148 11.213 -0.530 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -24.696 10.598 -2.107 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -22.934 11.205 0.249 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -22.680 10.046 -1.040 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -21.449 12.589 -0.872 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -21.489 11.581 -2.305 1.00 0.00 H new ATOM 27 N LEU A 3 -24.367 13.910 0.261 1.00 0.00 N ATOM 28 CA LEU A 3 -24.664 14.892 1.296 1.00 0.00 C ATOM 29 C LEU A 3 -23.537 14.919 2.343 1.00 0.00 C ATOM 30 O LEU A 3 -23.552 14.154 3.303 1.00 0.00 O ATOM 31 CB LEU A 3 -26.048 14.639 1.935 1.00 0.00 C ATOM 32 CG LEU A 3 -26.287 13.247 2.580 1.00 0.00 C ATOM 33 CD1 LEU A 3 -26.821 13.419 4.008 1.00 0.00 C ATOM 34 CD2 LEU A 3 -27.238 12.379 1.752 1.00 0.00 C ATOM 0 H LEU A 3 -23.590 13.303 0.521 1.00 0.00 H new ATOM 0 HA LEU A 3 -24.713 15.878 0.834 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -26.211 15.398 2.700 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -26.807 14.791 1.168 1.00 0.00 H new ATOM 0 HG LEU A 3 -25.329 12.728 2.610 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -26.987 12.439 4.455 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -26.095 13.972 4.604 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -27.762 13.969 3.981 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -27.373 11.416 2.244 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -28.202 12.879 1.662 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -26.817 12.223 0.759 1.00 0.00 H new ATOM 46 N GLU A 4 -22.550 15.799 2.165 1.00 0.00 N ATOM 47 CA GLU A 4 -21.457 15.969 3.130 1.00 0.00 C ATOM 48 C GLU A 4 -21.379 17.446 3.558 1.00 0.00 C ATOM 49 O GLU A 4 -20.558 18.199 3.029 1.00 0.00 O ATOM 50 CB GLU A 4 -20.153 15.348 2.565 1.00 0.00 C ATOM 51 CG GLU A 4 -19.186 14.926 3.685 1.00 0.00 C ATOM 52 CD GLU A 4 -18.206 13.840 3.212 1.00 0.00 C ATOM 53 OE1 GLU A 4 -18.597 12.648 3.234 1.00 0.00 O ATOM 54 OE2 GLU A 4 -17.069 14.197 2.830 1.00 0.00 O ATOM 0 H GLU A 4 -22.484 16.412 1.353 1.00 0.00 H new ATOM 0 HA GLU A 4 -21.639 15.419 4.053 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -20.400 14.481 1.953 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -19.660 16.069 1.913 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -18.627 15.796 4.029 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -19.756 14.556 4.537 1.00 0.00 H new ATOM 61 N PRO A 5 -22.291 17.901 4.447 1.00 0.00 N ATOM 62 CA PRO A 5 -22.273 19.258 4.974 1.00 0.00 C ATOM 63 C PRO A 5 -21.154 19.410 6.003 1.00 0.00 C ATOM 64 O PRO A 5 -20.833 18.451 6.705 1.00 0.00 O ATOM 65 CB PRO A 5 -23.639 19.463 5.625 1.00 0.00 C ATOM 66 CG PRO A 5 -24.106 18.058 6.006 1.00 0.00 C ATOM 67 CD PRO A 5 -23.323 17.108 5.096 1.00 0.00 C ATOM 0 HA PRO A 5 -22.089 19.996 4.194 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -23.567 20.107 6.502 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -24.338 19.939 4.937 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -23.906 17.849 7.057 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -25.180 17.947 5.858 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -22.881 16.297 5.674 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -23.981 16.651 4.357 1.00 0.00 H new ATOM 75 N VAL A 6 -20.641 20.645 6.144 1.00 0.00 N ATOM 76 CA VAL A 6 -19.465 21.008 6.961 1.00 0.00 C ATOM 77 C VAL A 6 -18.193 20.340 6.407 1.00 0.00 C ATOM 78 O VAL A 6 -18.250 19.278 5.797 1.00 0.00 O ATOM 79 CB VAL A 6 -19.729 20.703 8.465 1.00 0.00 C ATOM 80 CG1 VAL A 6 -18.532 20.965 9.387 1.00 0.00 C ATOM 81 CG2 VAL A 6 -20.905 21.533 8.988 1.00 0.00 C ATOM 0 H VAL A 6 -21.050 21.452 5.673 1.00 0.00 H new ATOM 0 HA VAL A 6 -19.294 22.082 6.896 1.00 0.00 H new ATOM 0 HB VAL A 6 -19.943 19.635 8.492 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -18.805 20.726 10.415 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -17.693 20.341 9.080 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -18.246 22.015 9.322 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -21.072 21.304 10.041 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -20.679 22.594 8.879 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -21.802 21.293 8.418 1.00 0.00 H new ATOM 91 N TYR A 7 -17.025 20.952 6.635 1.00 0.00 N ATOM 92 CA TYR A 7 -15.712 20.383 6.271 1.00 0.00 C ATOM 93 C TYR A 7 -15.576 20.093 4.759 1.00 0.00 C ATOM 94 O TYR A 7 -15.716 18.944 4.327 1.00 0.00 O ATOM 95 CB TYR A 7 -15.454 19.155 7.168 1.00 0.00 C ATOM 96 CG TYR A 7 -13.997 18.952 7.514 1.00 0.00 C ATOM 97 CD1 TYR A 7 -13.470 19.599 8.647 1.00 0.00 C ATOM 98 CD2 TYR A 7 -13.175 18.136 6.713 1.00 0.00 C ATOM 99 CE1 TYR A 7 -12.120 19.435 8.990 1.00 0.00 C ATOM 100 CE2 TYR A 7 -11.819 17.971 7.049 1.00 0.00 C ATOM 101 CZ TYR A 7 -11.285 18.628 8.181 1.00 0.00 C ATOM 102 OH TYR A 7 -9.957 18.534 8.466 1.00 0.00 O ATOM 0 H TYR A 7 -16.959 21.866 7.082 1.00 0.00 H new ATOM 0 HA TYR A 7 -14.931 21.120 6.456 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -16.026 19.263 8.090 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -15.827 18.263 6.664 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -14.107 20.224 9.255 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -13.584 17.639 5.845 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -11.720 19.922 9.867 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -11.185 17.342 6.442 1.00 0.00 H new ATOM 0 HH TYR A 7 -9.524 17.941 7.817 1.00 0.00 H new ATOM 112 N PRO A 8 -15.311 21.116 3.917 1.00 0.00 N ATOM 113 CA PRO A 8 -15.253 20.949 2.471 1.00 0.00 C ATOM 114 C PRO A 8 -14.037 20.108 2.021 1.00 0.00 C ATOM 115 O PRO A 8 -13.141 19.797 2.807 1.00 0.00 O ATOM 116 CB PRO A 8 -15.236 22.366 1.886 1.00 0.00 C ATOM 117 CG PRO A 8 -14.700 23.252 3.011 1.00 0.00 C ATOM 118 CD PRO A 8 -14.962 22.477 4.307 1.00 0.00 C ATOM 0 HA PRO A 8 -16.114 20.387 2.108 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -14.599 22.421 1.003 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -16.234 22.678 1.579 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -13.636 23.450 2.881 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -15.205 24.218 3.023 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -14.079 22.482 4.946 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -15.770 22.936 4.876 1.00 0.00 H new ATOM 126 N GLY A 9 -14.010 19.764 0.733 1.00 0.00 N ATOM 127 CA GLY A 9 -13.001 18.891 0.123 1.00 0.00 C ATOM 128 C GLY A 9 -12.354 19.538 -1.097 1.00 0.00 C ATOM 129 O GLY A 9 -12.480 19.039 -2.219 1.00 0.00 O ATOM 0 H GLY A 9 -14.707 20.093 0.065 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -12.233 18.654 0.859 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -13.464 17.948 -0.168 1.00 0.00 H new ATOM 133 N ASP A 10 -11.626 20.631 -0.869 1.00 0.00 N ATOM 134 CA ASP A 10 -10.862 21.369 -1.870 1.00 0.00 C ATOM 135 C ASP A 10 -9.388 21.440 -1.439 1.00 0.00 C ATOM 136 O ASP A 10 -9.093 21.378 -0.245 1.00 0.00 O ATOM 137 CB ASP A 10 -11.423 22.799 -2.040 1.00 0.00 C ATOM 138 CG ASP A 10 -12.889 22.891 -2.496 1.00 0.00 C ATOM 139 OD1 ASP A 10 -13.775 22.899 -1.613 1.00 0.00 O ATOM 140 OD2 ASP A 10 -13.083 23.044 -3.736 1.00 0.00 O ATOM 0 H ASP A 10 -11.551 21.043 0.061 1.00 0.00 H new ATOM 0 HA ASP A 10 -10.943 20.849 -2.825 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -11.324 23.324 -1.090 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.803 23.329 -2.763 1.00 0.00 H new ATOM 145 N ASN A 11 -8.479 21.645 -2.406 1.00 0.00 N ATOM 146 CA ASN A 11 -7.024 21.721 -2.216 1.00 0.00 C ATOM 147 C ASN A 11 -6.415 20.371 -1.766 1.00 0.00 C ATOM 148 O ASN A 11 -6.492 19.978 -0.599 1.00 0.00 O ATOM 149 CB ASN A 11 -6.672 22.901 -1.279 1.00 0.00 C ATOM 150 CG ASN A 11 -5.346 23.565 -1.627 1.00 0.00 C ATOM 151 OD1 ASN A 11 -4.280 23.186 -1.176 1.00 0.00 O ATOM 152 ND2 ASN A 11 -5.385 24.613 -2.427 1.00 0.00 N ATOM 0 H ASN A 11 -8.751 21.767 -3.382 1.00 0.00 H new ATOM 0 HA ASN A 11 -6.559 21.924 -3.181 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -7.467 23.645 -1.327 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.633 22.541 -0.251 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.524 25.104 -2.667 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.276 24.932 -2.806 1.00 0.00 H new ATOM 159 N ALA A 12 -5.826 19.650 -2.703 1.00 0.00 N ATOM 160 CA ALA A 12 -5.052 18.441 -2.415 1.00 0.00 C ATOM 161 C ALA A 12 -3.702 18.771 -1.742 1.00 0.00 C ATOM 162 O ALA A 12 -3.347 19.928 -1.528 1.00 0.00 O ATOM 163 CB ALA A 12 -4.893 17.631 -3.717 1.00 0.00 C ATOM 0 H ALA A 12 -5.868 19.883 -3.695 1.00 0.00 H new ATOM 0 HA ALA A 12 -5.588 17.827 -1.692 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.318 16.727 -3.515 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.877 17.357 -4.098 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.372 18.235 -4.460 1.00 0.00 H new ATOM 169 N THR A 13 -2.939 17.730 -1.394 1.00 0.00 N ATOM 170 CA THR A 13 -1.683 17.833 -0.639 1.00 0.00 C ATOM 171 C THR A 13 -0.747 16.678 -0.996 1.00 0.00 C ATOM 172 O THR A 13 -1.210 15.540 -1.145 1.00 0.00 O ATOM 173 CB THR A 13 -1.957 17.868 0.887 1.00 0.00 C ATOM 174 OG1 THR A 13 -0.872 17.315 1.601 1.00 0.00 O ATOM 175 CG2 THR A 13 -3.204 17.090 1.328 1.00 0.00 C ATOM 0 H THR A 13 -3.182 16.769 -1.634 1.00 0.00 H new ATOM 0 HA THR A 13 -1.195 18.768 -0.914 1.00 0.00 H new ATOM 0 HB THR A 13 -2.109 18.925 1.106 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.062 17.347 2.562 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.318 17.169 2.409 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.085 17.506 0.839 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.096 16.042 1.050 1.00 0.00 H new ATOM 183 N PRO A 14 0.583 16.912 -1.071 1.00 0.00 N ATOM 184 CA PRO A 14 1.557 15.869 -1.397 1.00 0.00 C ATOM 185 C PRO A 14 1.602 14.771 -0.328 1.00 0.00 C ATOM 186 O PRO A 14 1.709 13.589 -0.660 1.00 0.00 O ATOM 187 CB PRO A 14 2.901 16.586 -1.566 1.00 0.00 C ATOM 188 CG PRO A 14 2.753 17.917 -0.824 1.00 0.00 C ATOM 189 CD PRO A 14 1.248 18.163 -0.723 1.00 0.00 C ATOM 0 HA PRO A 14 1.285 15.344 -2.313 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.716 15.994 -1.150 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.129 16.748 -2.619 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.210 17.868 0.164 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.247 18.725 -1.364 1.00 0.00 H new ATOM 0 HD2 PRO A 14 0.976 18.476 0.285 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.942 18.962 -1.398 1.00 0.00 H new ATOM 197 N GLU A 15 1.405 15.144 0.948 1.00 0.00 N ATOM 198 CA GLU A 15 1.416 14.229 2.089 1.00 0.00 C ATOM 199 C GLU A 15 0.225 13.264 2.081 1.00 0.00 C ATOM 200 O GLU A 15 0.285 12.217 2.723 1.00 0.00 O ATOM 201 CB GLU A 15 1.432 15.029 3.412 1.00 0.00 C ATOM 202 CG GLU A 15 2.724 14.870 4.231 1.00 0.00 C ATOM 203 CD GLU A 15 3.784 15.949 3.920 1.00 0.00 C ATOM 204 OE1 GLU A 15 3.769 16.494 2.790 1.00 0.00 O ATOM 205 OE2 GLU A 15 4.564 16.275 4.847 1.00 0.00 O ATOM 0 H GLU A 15 1.230 16.113 1.215 1.00 0.00 H new ATOM 0 HA GLU A 15 2.322 13.628 2.007 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.286 16.085 3.186 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.587 14.714 4.024 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.479 14.907 5.293 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.150 13.886 4.036 1.00 0.00 H new ATOM 212 N GLN A 16 -0.827 13.591 1.320 1.00 0.00 N ATOM 213 CA GLN A 16 -1.993 12.733 1.127 1.00 0.00 C ATOM 214 C GLN A 16 -1.922 12.009 -0.217 1.00 0.00 C ATOM 215 O GLN A 16 -2.369 10.869 -0.319 1.00 0.00 O ATOM 216 CB GLN A 16 -3.278 13.573 1.263 1.00 0.00 C ATOM 217 CG GLN A 16 -4.497 12.796 1.774 1.00 0.00 C ATOM 218 CD GLN A 16 -4.373 12.475 3.264 1.00 0.00 C ATOM 219 OE1 GLN A 16 -3.594 11.627 3.666 1.00 0.00 O ATOM 220 NE2 GLN A 16 -5.122 13.121 4.124 1.00 0.00 N ATOM 0 H GLN A 16 -0.889 14.475 0.815 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.006 11.962 1.898 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -3.083 14.404 1.941 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -3.519 14.004 0.291 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.401 13.380 1.601 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.603 11.870 1.209 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -5.776 13.832 3.797 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.050 12.913 5.120 1.00 0.00 H new ATOM 229 N MET A 17 -1.287 12.615 -1.235 1.00 0.00 N ATOM 230 CA MET A 17 -1.079 12.014 -2.549 1.00 0.00 C ATOM 231 C MET A 17 -0.112 10.837 -2.453 1.00 0.00 C ATOM 232 O MET A 17 -0.403 9.757 -2.975 1.00 0.00 O ATOM 233 CB MET A 17 -0.577 13.092 -3.526 1.00 0.00 C ATOM 234 CG MET A 17 -1.677 13.534 -4.500 1.00 0.00 C ATOM 235 SD MET A 17 -1.564 12.800 -6.154 1.00 0.00 S ATOM 236 CE MET A 17 -0.497 14.027 -6.955 1.00 0.00 C ATOM 0 H MET A 17 -0.899 13.555 -1.158 1.00 0.00 H new ATOM 0 HA MET A 17 -2.022 11.620 -2.928 1.00 0.00 H new ATOM 0 HB2 MET A 17 -0.221 13.955 -2.964 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.273 12.706 -4.088 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.647 13.281 -4.071 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.644 14.619 -4.596 1.00 0.00 H new ATOM 0 HE1 MET A 17 -0.320 13.735 -7.990 1.00 0.00 H new ATOM 0 HE2 MET A 17 -0.983 15.002 -6.932 1.00 0.00 H new ATOM 0 HE3 MET A 17 0.454 14.083 -6.426 1.00 0.00 H new ATOM 245 N ALA A 18 0.999 11.002 -1.719 1.00 0.00 N ATOM 246 CA ALA A 18 1.934 9.903 -1.503 1.00 0.00 C ATOM 247 C ALA A 18 1.298 8.763 -0.690 1.00 0.00 C ATOM 248 O ALA A 18 1.646 7.594 -0.864 1.00 0.00 O ATOM 249 CB ALA A 18 3.204 10.451 -0.835 1.00 0.00 C ATOM 0 H ALA A 18 1.265 11.879 -1.272 1.00 0.00 H new ATOM 0 HA ALA A 18 2.203 9.468 -2.466 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.909 9.636 -0.670 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.661 11.200 -1.482 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.945 10.906 0.121 1.00 0.00 H new ATOM 255 N ARG A 19 0.316 9.100 0.156 1.00 0.00 N ATOM 256 CA ARG A 19 -0.424 8.144 0.976 1.00 0.00 C ATOM 257 C ARG A 19 -1.481 7.388 0.180 1.00 0.00 C ATOM 258 O ARG A 19 -1.550 6.175 0.321 1.00 0.00 O ATOM 259 CB ARG A 19 -1.058 8.858 2.186 1.00 0.00 C ATOM 260 CG ARG A 19 -0.504 8.329 3.513 1.00 0.00 C ATOM 261 CD ARG A 19 -0.860 6.854 3.756 1.00 0.00 C ATOM 262 NE ARG A 19 -0.715 6.503 5.179 1.00 0.00 N ATOM 263 CZ ARG A 19 -0.650 5.290 5.711 1.00 0.00 C ATOM 264 NH1 ARG A 19 -0.688 4.207 4.968 1.00 0.00 N ATOM 265 NH2 ARG A 19 -0.552 5.152 7.015 1.00 0.00 N ATOM 0 H ARG A 19 0.011 10.064 0.289 1.00 0.00 H new ATOM 0 HA ARG A 19 0.290 7.402 1.333 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.870 9.929 2.115 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.139 8.721 2.163 1.00 0.00 H new ATOM 0 HG2 ARG A 19 0.580 8.443 3.521 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.895 8.933 4.332 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.884 6.666 3.434 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.214 6.216 3.153 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.658 7.285 5.832 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.769 4.287 3.954 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.636 3.287 5.405 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.526 5.977 7.615 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.502 4.220 7.427 1.00 0.00 H new ATOM 279 N TYR A 20 -2.267 8.075 -0.655 1.00 0.00 N ATOM 280 CA TYR A 20 -3.257 7.498 -1.563 1.00 0.00 C ATOM 281 C TYR A 20 -2.640 6.370 -2.410 1.00 0.00 C ATOM 282 O TYR A 20 -3.158 5.253 -2.429 1.00 0.00 O ATOM 283 CB TYR A 20 -3.833 8.633 -2.438 1.00 0.00 C ATOM 284 CG TYR A 20 -5.179 9.185 -2.006 1.00 0.00 C ATOM 285 CD1 TYR A 20 -5.393 9.618 -0.676 1.00 0.00 C ATOM 286 CD2 TYR A 20 -6.233 9.286 -2.939 1.00 0.00 C ATOM 287 CE1 TYR A 20 -6.646 10.105 -0.284 1.00 0.00 C ATOM 288 CE2 TYR A 20 -7.492 9.772 -2.552 1.00 0.00 C ATOM 289 CZ TYR A 20 -7.711 10.172 -1.209 1.00 0.00 C ATOM 290 OH TYR A 20 -8.932 10.603 -0.800 1.00 0.00 O ATOM 0 H TYR A 20 -2.227 9.092 -0.717 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.067 7.042 -0.994 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.115 9.453 -2.455 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.923 8.267 -3.461 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.586 9.573 0.040 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -6.069 8.986 -3.963 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -6.799 10.432 0.734 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.291 9.841 -3.275 1.00 0.00 H new ATOM 0 HH TYR A 20 -9.554 10.591 -1.557 1.00 0.00 H new ATOM 300 N TYR A 21 -1.493 6.645 -3.046 1.00 0.00 N ATOM 301 CA TYR A 21 -0.755 5.656 -3.829 1.00 0.00 C ATOM 302 C TYR A 21 -0.147 4.532 -2.974 1.00 0.00 C ATOM 303 O TYR A 21 -0.216 3.358 -3.341 1.00 0.00 O ATOM 304 CB TYR A 21 0.334 6.383 -4.624 1.00 0.00 C ATOM 305 CG TYR A 21 -0.163 7.027 -5.904 1.00 0.00 C ATOM 306 CD1 TYR A 21 -0.690 6.205 -6.923 1.00 0.00 C ATOM 307 CD2 TYR A 21 -0.060 8.415 -6.112 1.00 0.00 C ATOM 308 CE1 TYR A 21 -1.130 6.765 -8.132 1.00 0.00 C ATOM 309 CE2 TYR A 21 -0.486 8.983 -7.327 1.00 0.00 C ATOM 310 CZ TYR A 21 -1.013 8.157 -8.344 1.00 0.00 C ATOM 311 OH TYR A 21 -1.386 8.681 -9.544 1.00 0.00 O ATOM 0 H TYR A 21 -1.053 7.565 -3.029 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.459 5.164 -4.500 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.779 7.151 -3.992 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.125 5.674 -4.869 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -0.755 5.138 -6.771 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.347 9.047 -5.336 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.557 6.134 -8.898 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -0.410 10.049 -7.481 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.247 9.651 -9.535 1.00 0.00 H new ATOM 321 N SER A 22 0.439 4.870 -1.821 1.00 0.00 N ATOM 322 CA SER A 22 1.014 3.894 -0.889 1.00 0.00 C ATOM 323 C SER A 22 -0.047 2.929 -0.347 1.00 0.00 C ATOM 324 O SER A 22 0.175 1.716 -0.289 1.00 0.00 O ATOM 325 CB SER A 22 1.707 4.654 0.246 1.00 0.00 C ATOM 326 OG SER A 22 2.319 3.772 1.161 1.00 0.00 O ATOM 0 H SER A 22 0.528 5.836 -1.506 1.00 0.00 H new ATOM 0 HA SER A 22 1.743 3.280 -1.419 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.457 5.326 -0.170 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.978 5.274 0.768 1.00 0.00 H new ATOM 0 HG SER A 22 2.754 4.288 1.872 1.00 0.00 H new ATOM 332 N ALA A 23 -1.227 3.457 -0.013 1.00 0.00 N ATOM 333 CA ALA A 23 -2.392 2.677 0.357 1.00 0.00 C ATOM 334 C ALA A 23 -2.830 1.755 -0.773 1.00 0.00 C ATOM 335 O ALA A 23 -3.041 0.580 -0.505 1.00 0.00 O ATOM 336 CB ALA A 23 -3.529 3.617 0.797 1.00 0.00 C ATOM 0 H ALA A 23 -1.394 4.463 0.006 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.129 2.035 1.198 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.402 3.027 1.074 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.203 4.206 1.654 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.788 4.284 -0.025 1.00 0.00 H new ATOM 342 N LEU A 24 -2.885 2.223 -2.031 1.00 0.00 N ATOM 343 CA LEU A 24 -3.180 1.378 -3.190 1.00 0.00 C ATOM 344 C LEU A 24 -2.213 0.176 -3.272 1.00 0.00 C ATOM 345 O LEU A 24 -2.677 -0.953 -3.441 1.00 0.00 O ATOM 346 CB LEU A 24 -3.189 2.272 -4.452 1.00 0.00 C ATOM 347 CG LEU A 24 -2.873 1.563 -5.782 1.00 0.00 C ATOM 348 CD1 LEU A 24 -4.042 0.682 -6.229 1.00 0.00 C ATOM 349 CD2 LEU A 24 -2.522 2.547 -6.907 1.00 0.00 C ATOM 0 H LEU A 24 -2.725 3.202 -2.269 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.167 0.925 -3.097 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.170 2.739 -4.536 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.465 3.075 -4.310 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.998 0.942 -5.592 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.791 0.194 -7.171 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.239 -0.075 -5.469 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.931 1.298 -6.366 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.308 1.993 -7.821 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.363 3.219 -7.078 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.645 3.128 -6.622 1.00 0.00 H new ATOM 361 N ARG A 25 -0.898 0.394 -3.101 1.00 0.00 N ATOM 362 CA ARG A 25 0.095 -0.693 -3.089 1.00 0.00 C ATOM 363 C ARG A 25 -0.236 -1.737 -2.017 1.00 0.00 C ATOM 364 O ARG A 25 -0.346 -2.927 -2.324 1.00 0.00 O ATOM 365 CB ARG A 25 1.498 -0.111 -2.863 1.00 0.00 C ATOM 366 CG ARG A 25 2.620 -1.156 -3.005 1.00 0.00 C ATOM 367 CD ARG A 25 3.150 -1.267 -4.443 1.00 0.00 C ATOM 368 NE ARG A 25 4.627 -1.332 -4.464 1.00 0.00 N ATOM 369 CZ ARG A 25 5.467 -0.317 -4.265 1.00 0.00 C ATOM 370 NH1 ARG A 25 5.021 0.902 -4.047 1.00 0.00 N ATOM 371 NH2 ARG A 25 6.767 -0.504 -4.264 1.00 0.00 N ATOM 0 H ARG A 25 -0.496 1.322 -2.968 1.00 0.00 H new ATOM 0 HA ARG A 25 0.068 -1.196 -4.056 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.669 0.695 -3.577 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.545 0.330 -1.867 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.442 -0.893 -2.339 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.248 -2.129 -2.684 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.737 -2.157 -4.918 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.813 -0.409 -5.025 1.00 0.00 H new ATOM 0 HE ARG A 25 5.044 -2.244 -4.649 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.017 1.082 -4.028 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.679 1.667 -3.897 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.148 -1.438 -4.417 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.396 0.284 -4.110 1.00 0.00 H new ATOM 385 N ARG A 26 -0.392 -1.294 -0.757 1.00 0.00 N ATOM 386 CA ARG A 26 -0.690 -2.189 0.367 1.00 0.00 C ATOM 387 C ARG A 26 -2.048 -2.875 0.210 1.00 0.00 C ATOM 388 O ARG A 26 -2.167 -4.062 0.498 1.00 0.00 O ATOM 389 CB ARG A 26 -0.602 -1.407 1.679 1.00 0.00 C ATOM 390 CG ARG A 26 -0.658 -2.344 2.903 1.00 0.00 C ATOM 391 CD ARG A 26 0.352 -1.965 4.000 1.00 0.00 C ATOM 392 NE ARG A 26 1.456 -2.950 4.087 1.00 0.00 N ATOM 393 CZ ARG A 26 2.606 -2.814 4.740 1.00 0.00 C ATOM 394 NH1 ARG A 26 2.929 -1.689 5.342 1.00 0.00 N ATOM 395 NH2 ARG A 26 3.451 -3.815 4.817 1.00 0.00 N ATOM 0 H ARG A 26 -0.315 -0.312 -0.494 1.00 0.00 H new ATOM 0 HA ARG A 26 0.053 -2.986 0.380 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.325 -0.834 1.700 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.421 -0.690 1.731 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -1.664 -2.325 3.322 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -0.467 -3.367 2.579 1.00 0.00 H new ATOM 0 HD2 ARG A 26 0.761 -0.976 3.793 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -0.159 -1.904 4.961 1.00 0.00 H new ATOM 0 HE ARG A 26 1.318 -3.830 3.591 1.00 0.00 H new ATOM 0 HH11 ARG A 26 2.290 -0.894 5.315 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.818 -1.612 5.836 1.00 0.00 H new ATOM 0 HH21 ARG A 26 3.228 -4.706 4.374 1.00 0.00 H new ATOM 0 HH22 ARG A 26 4.331 -3.702 5.320 1.00 0.00 H new ATOM 409 N TYR A 27 -3.042 -2.141 -0.283 1.00 0.00 N ATOM 410 CA TYR A 27 -4.394 -2.611 -0.570 1.00 0.00 C ATOM 411 C TYR A 27 -4.388 -3.740 -1.601 1.00 0.00 C ATOM 412 O TYR A 27 -4.950 -4.799 -1.339 1.00 0.00 O ATOM 413 CB TYR A 27 -5.240 -1.432 -1.057 1.00 0.00 C ATOM 414 CG TYR A 27 -6.675 -1.775 -1.388 1.00 0.00 C ATOM 415 CD1 TYR A 27 -7.481 -2.397 -0.417 1.00 0.00 C ATOM 416 CD2 TYR A 27 -7.209 -1.457 -2.652 1.00 0.00 C ATOM 417 CE1 TYR A 27 -8.822 -2.709 -0.708 1.00 0.00 C ATOM 418 CE2 TYR A 27 -8.547 -1.772 -2.953 1.00 0.00 C ATOM 419 CZ TYR A 27 -9.360 -2.398 -1.972 1.00 0.00 C ATOM 420 OH TYR A 27 -10.635 -2.761 -2.262 1.00 0.00 O ATOM 0 H TYR A 27 -2.920 -1.153 -0.504 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.827 -3.017 0.344 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.234 -0.657 -0.290 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.769 -1.007 -1.943 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -7.070 -2.635 0.553 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -6.590 -0.970 -3.392 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.439 -3.187 0.038 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -8.954 -1.539 -3.926 1.00 0.00 H new ATOM 0 HH TYR A 27 -10.858 -2.474 -3.172 1.00 0.00 H new ATOM 430 N ILE A 28 -3.709 -3.552 -2.741 1.00 0.00 N ATOM 431 CA ILE A 28 -3.495 -4.620 -3.731 1.00 0.00 C ATOM 432 C ILE A 28 -2.858 -5.841 -3.060 1.00 0.00 C ATOM 433 O ILE A 28 -3.370 -6.948 -3.198 1.00 0.00 O ATOM 434 CB ILE A 28 -2.667 -4.108 -4.930 1.00 0.00 C ATOM 435 CG1 ILE A 28 -3.528 -3.187 -5.817 1.00 0.00 C ATOM 436 CG2 ILE A 28 -2.129 -5.295 -5.758 1.00 0.00 C ATOM 437 CD1 ILE A 28 -2.685 -2.336 -6.778 1.00 0.00 C ATOM 0 H ILE A 28 -3.293 -2.658 -3.004 1.00 0.00 H new ATOM 0 HA ILE A 28 -4.460 -4.931 -4.131 1.00 0.00 H new ATOM 0 HB ILE A 28 -1.820 -3.537 -4.549 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -4.227 -3.793 -6.393 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -4.123 -2.530 -5.182 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.548 -4.918 -6.599 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.494 -5.919 -5.129 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -2.965 -5.887 -6.131 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.342 -1.707 -7.378 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -2.004 -1.707 -6.205 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.110 -2.990 -7.434 1.00 0.00 H new ATOM 448 N ASN A 29 -1.782 -5.646 -2.288 1.00 0.00 N ATOM 449 CA ASN A 29 -1.115 -6.742 -1.585 1.00 0.00 C ATOM 450 C ASN A 29 -2.071 -7.492 -0.639 1.00 0.00 C ATOM 451 O ASN A 29 -2.112 -8.717 -0.641 1.00 0.00 O ATOM 452 CB ASN A 29 0.105 -6.182 -0.837 1.00 0.00 C ATOM 453 CG ASN A 29 1.251 -7.184 -0.791 1.00 0.00 C ATOM 454 OD1 ASN A 29 1.800 -7.578 -1.802 1.00 0.00 O ATOM 455 ND2 ASN A 29 1.679 -7.581 0.390 1.00 0.00 N ATOM 0 H ASN A 29 -1.355 -4.732 -2.136 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.782 -7.479 -2.315 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.442 -5.267 -1.325 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.184 -5.914 0.179 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.472 -8.219 0.457 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.218 -7.250 1.237 1.00 0.00 H new ATOM 462 N MET A 30 -2.872 -6.754 0.152 1.00 0.00 N ATOM 463 CA MET A 30 -3.916 -7.290 1.029 1.00 0.00 C ATOM 464 C MET A 30 -4.997 -8.052 0.244 1.00 0.00 C ATOM 465 O MET A 30 -5.396 -9.138 0.657 1.00 0.00 O ATOM 466 CB MET A 30 -4.532 -6.133 1.832 1.00 0.00 C ATOM 467 CG MET A 30 -5.532 -6.599 2.889 1.00 0.00 C ATOM 468 SD MET A 30 -6.612 -5.255 3.464 1.00 0.00 S ATOM 469 CE MET A 30 -7.433 -6.070 4.854 1.00 0.00 C ATOM 0 H MET A 30 -2.804 -5.737 0.196 1.00 0.00 H new ATOM 0 HA MET A 30 -3.463 -8.012 1.709 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.734 -5.572 2.318 1.00 0.00 H new ATOM 0 HB3 MET A 30 -5.031 -5.448 1.146 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.144 -7.402 2.477 1.00 0.00 H new ATOM 0 HG3 MET A 30 -4.991 -7.015 3.739 1.00 0.00 H new ATOM 0 HE1 MET A 30 -8.134 -5.377 5.320 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.973 -6.946 4.495 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.687 -6.379 5.586 1.00 0.00 H new ATOM 478 N LEU A 31 -5.463 -7.516 -0.887 1.00 0.00 N ATOM 479 CA LEU A 31 -6.403 -8.173 -1.793 1.00 0.00 C ATOM 480 C LEU A 31 -5.843 -9.451 -2.432 1.00 0.00 C ATOM 481 O LEU A 31 -6.604 -10.335 -2.823 1.00 0.00 O ATOM 482 CB LEU A 31 -6.785 -7.158 -2.878 1.00 0.00 C ATOM 483 CG LEU A 31 -7.842 -6.123 -2.447 1.00 0.00 C ATOM 484 CD1 LEU A 31 -7.902 -5.034 -3.525 1.00 0.00 C ATOM 485 CD2 LEU A 31 -9.218 -6.777 -2.255 1.00 0.00 C ATOM 0 H LEU A 31 -5.188 -6.587 -1.205 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.272 -8.492 -1.217 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.886 -6.629 -3.194 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.159 -7.699 -3.747 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.563 -5.689 -1.487 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.644 -4.286 -3.246 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.925 -4.559 -3.617 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.180 -5.482 -4.479 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.941 -6.020 -1.951 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -9.539 -7.230 -3.193 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.151 -7.545 -1.485 1.00 0.00 H new ATOM 497 N THR A 32 -4.517 -9.574 -2.502 1.00 0.00 N ATOM 498 CA THR A 32 -3.784 -10.761 -2.957 1.00 0.00 C ATOM 499 C THR A 32 -3.157 -11.506 -1.766 1.00 0.00 C ATOM 500 O THR A 32 -2.082 -12.094 -1.868 1.00 0.00 O ATOM 501 CB THR A 32 -2.762 -10.370 -4.055 1.00 0.00 C ATOM 502 OG1 THR A 32 -3.383 -9.529 -5.000 1.00 0.00 O ATOM 503 CG2 THR A 32 -2.261 -11.551 -4.892 1.00 0.00 C ATOM 0 H THR A 32 -3.893 -8.814 -2.231 1.00 0.00 H new ATOM 0 HA THR A 32 -4.477 -11.466 -3.416 1.00 0.00 H new ATOM 0 HB THR A 32 -1.935 -9.914 -3.511 1.00 0.00 H new ATOM 0 HG1 THR A 32 -3.468 -8.626 -4.628 1.00 0.00 H new ATOM 0 HG21 THR A 32 -1.550 -11.193 -5.637 1.00 0.00 H new ATOM 0 HG22 THR A 32 -1.771 -12.276 -4.242 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.105 -12.025 -5.394 1.00 0.00 H new ATOM 511 N ARG A 33 -3.843 -11.484 -0.601 1.00 0.00 N ATOM 512 CA ARG A 33 -3.441 -12.248 0.584 1.00 0.00 C ATOM 513 C ARG A 33 -3.328 -13.763 0.311 1.00 0.00 C ATOM 514 O ARG A 33 -3.935 -14.276 -0.631 1.00 0.00 O ATOM 515 CB ARG A 33 -4.419 -11.986 1.755 1.00 0.00 C ATOM 516 CG ARG A 33 -3.789 -11.109 2.855 1.00 0.00 C ATOM 517 CD ARG A 33 -4.357 -11.470 4.225 1.00 0.00 C ATOM 518 NE ARG A 33 -3.654 -10.750 5.303 1.00 0.00 N ATOM 519 CZ ARG A 33 -3.690 -11.033 6.594 1.00 0.00 C ATOM 520 NH1 ARG A 33 -4.404 -12.027 7.076 1.00 0.00 N ATOM 521 NH2 ARG A 33 -3.006 -10.305 7.442 1.00 0.00 N ATOM 0 H ARG A 33 -4.690 -10.933 -0.464 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.445 -11.900 0.857 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -5.317 -11.499 1.374 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.731 -12.938 2.186 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.707 -11.242 2.858 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -3.980 -10.057 2.642 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.419 -11.228 4.256 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -4.270 -12.545 4.386 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.082 -9.953 5.024 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.955 -12.611 6.447 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.406 -12.214 8.079 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.447 -9.521 7.106 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.033 -10.522 8.438 1.00 0.00 H new ATOM 535 N PRO A 34 -2.600 -14.507 1.168 1.00 0.00 N ATOM 536 CA PRO A 34 -2.446 -15.950 1.041 1.00 0.00 C ATOM 537 C PRO A 34 -3.764 -16.674 1.371 1.00 0.00 C ATOM 538 O PRO A 34 -4.083 -16.913 2.536 1.00 0.00 O ATOM 539 CB PRO A 34 -1.290 -16.330 1.974 1.00 0.00 C ATOM 540 CG PRO A 34 -1.215 -15.208 3.010 1.00 0.00 C ATOM 541 CD PRO A 34 -1.923 -14.020 2.367 1.00 0.00 C ATOM 0 HA PRO A 34 -2.213 -16.255 0.021 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -1.471 -17.293 2.451 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -0.354 -16.418 1.423 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.701 -15.499 3.941 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -0.181 -14.965 3.253 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.640 -13.580 3.060 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.207 -13.239 2.112 1.00 0.00 H new ATOM 549 N ARG A 35 -4.529 -17.022 0.323 1.00 0.00 N ATOM 550 CA ARG A 35 -5.820 -17.721 0.442 1.00 0.00 C ATOM 551 C ARG A 35 -5.973 -18.821 -0.620 1.00 0.00 C ATOM 552 O ARG A 35 -6.882 -18.798 -1.449 1.00 0.00 O ATOM 553 CB ARG A 35 -6.966 -16.694 0.411 1.00 0.00 C ATOM 554 CG ARG A 35 -8.256 -17.286 1.003 1.00 0.00 C ATOM 555 CD ARG A 35 -9.437 -17.183 0.038 1.00 0.00 C ATOM 556 NE ARG A 35 -10.700 -17.474 0.739 1.00 0.00 N ATOM 557 CZ ARG A 35 -11.872 -17.758 0.191 1.00 0.00 C ATOM 558 NH1 ARG A 35 -12.018 -17.869 -1.107 1.00 0.00 N ATOM 559 NH2 ARG A 35 -12.934 -17.929 0.951 1.00 0.00 N ATOM 0 H ARG A 35 -4.265 -16.824 -0.642 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.859 -18.237 1.401 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.678 -15.806 0.974 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.146 -16.376 -0.616 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -8.089 -18.332 1.259 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -8.500 -16.766 1.929 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -9.476 -16.183 -0.394 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -9.302 -17.882 -0.787 1.00 0.00 H new ATOM 0 HE ARG A 35 -10.668 -17.455 1.758 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -11.216 -17.736 -1.724 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -12.933 -18.089 -1.500 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -12.855 -17.843 1.964 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -13.835 -18.148 0.526 1.00 0.00 H new ATOM 573 N TYR A 36 -5.053 -19.791 -0.594 1.00 0.00 N ATOM 574 CA TYR A 36 -5.044 -20.925 -1.516 1.00 0.00 C ATOM 575 C TYR A 36 -6.178 -21.919 -1.188 1.00 0.00 C ATOM 576 O TYR A 36 -6.469 -22.232 -0.045 1.00 0.00 O ATOM 577 CB TYR A 36 -3.651 -21.580 -1.507 1.00 0.00 C ATOM 578 CG TYR A 36 -3.394 -22.545 -0.360 1.00 0.00 C ATOM 579 CD1 TYR A 36 -3.046 -22.069 0.922 1.00 0.00 C ATOM 580 CD2 TYR A 36 -3.543 -23.928 -0.581 1.00 0.00 C ATOM 581 CE1 TYR A 36 -2.899 -22.972 1.992 1.00 0.00 C ATOM 582 CE2 TYR A 36 -3.384 -24.833 0.486 1.00 0.00 C ATOM 583 CZ TYR A 36 -3.087 -24.355 1.778 1.00 0.00 C ATOM 584 OH TYR A 36 -3.029 -25.237 2.813 1.00 0.00 O ATOM 0 H TYR A 36 -4.285 -19.808 0.077 1.00 0.00 H new ATOM 0 HA TYR A 36 -5.240 -20.574 -2.529 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -3.513 -22.114 -2.447 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -2.898 -20.793 -1.474 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -2.892 -21.012 1.082 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -3.779 -24.294 -1.569 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.643 -22.607 2.976 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -3.490 -25.894 0.314 1.00 0.00 H new ATOM 0 HH TYR A 36 -3.183 -26.145 2.478 1.00 0.00 H new HETATM 594 N NH2 A 37 -6.857 -22.461 -2.182 1.00 0.00 N TER 597 NH2 A 37