USER MOD reduce.3.24.130724 H: found=0, std=0, add=285, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 287 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+ -146:sc= -0.0645 (180deg=-1.37) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -0.26 X(o=-0.26,f=-0.26) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : 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) USER MOD Single : A 30 MET CE :methyl -124:sc= 0 (180deg=-0.151) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.405 13.514 16.323 1.00 1.00 N ATOM 2 CA ALA A 1 0.584 12.833 15.461 1.00 1.00 C ATOM 3 C ALA A 1 0.616 11.323 15.719 1.00 1.00 C ATOM 4 O ALA A 1 0.264 10.595 14.799 1.00 1.00 O ATOM 5 CB ALA A 1 1.976 13.491 15.509 1.00 1.00 C ATOM 0 H1 ALA A 1 -0.824 14.313 15.806 1.00 1.00 H new ATOM 0 H2 ALA A 1 -1.154 12.843 16.589 1.00 1.00 H new ATOM 0 H3 ALA A 1 0.066 13.865 17.181 1.00 1.00 H new ATOM 0 HA ALA A 1 0.248 12.961 14.432 1.00 1.00 H new ATOM 0 HB1 ALA A 1 2.658 12.947 14.856 1.00 1.00 H new ATOM 0 HB2 ALA A 1 1.901 14.526 15.174 1.00 1.00 H new ATOM 0 HB3 ALA A 1 2.355 13.467 16.531 1.00 1.00 H new ATOM 13 N PRO A 2 0.996 10.830 16.922 1.00 1.00 N ATOM 14 CA PRO A 2 1.051 9.393 17.190 1.00 1.00 C ATOM 15 C PRO A 2 -0.346 8.775 17.342 1.00 1.00 C ATOM 16 O PRO A 2 -0.633 7.745 16.740 1.00 1.00 O ATOM 17 CB PRO A 2 1.889 9.241 18.465 1.00 1.00 C ATOM 18 CG PRO A 2 1.799 10.592 19.178 1.00 1.00 C ATOM 19 CD PRO A 2 1.370 11.596 18.108 1.00 1.00 C ATOM 0 HA PRO A 2 1.499 8.856 16.354 1.00 1.00 H new ATOM 0 HB2 PRO A 2 1.504 8.439 19.094 1.00 1.00 H new ATOM 0 HB3 PRO A 2 2.923 8.991 18.227 1.00 1.00 H new ATOM 0 HG2 PRO A 2 1.077 10.557 19.994 1.00 1.00 H new ATOM 0 HG3 PRO A 2 2.759 10.870 19.613 1.00 1.00 H new ATOM 0 HD2 PRO A 2 0.531 12.197 18.458 1.00 1.00 H new ATOM 0 HD3 PRO A 2 2.182 12.286 17.880 1.00 1.00 H new ATOM 27 N LEU A 3 -1.211 9.403 18.145 1.00 1.00 N ATOM 28 CA LEU A 3 -2.602 9.001 18.336 1.00 1.00 C ATOM 29 C LEU A 3 -3.474 9.705 17.297 1.00 1.00 C ATOM 30 O LEU A 3 -3.512 10.936 17.288 1.00 1.00 O ATOM 31 CB LEU A 3 -3.077 9.364 19.755 1.00 1.00 C ATOM 32 CG LEU A 3 -2.567 8.406 20.848 1.00 1.00 C ATOM 33 CD1 LEU A 3 -1.089 8.625 21.184 1.00 1.00 C ATOM 34 CD2 LEU A 3 -3.387 8.588 22.129 1.00 1.00 C ATOM 0 H LEU A 3 -0.954 10.225 18.692 1.00 1.00 H new ATOM 0 HA LEU A 3 -2.684 7.921 18.213 1.00 1.00 H new ATOM 0 HB2 LEU A 3 -2.747 10.376 19.990 1.00 1.00 H new ATOM 0 HB3 LEU A 3 -4.167 9.372 19.772 1.00 1.00 H new ATOM 0 HG LEU A 3 -2.680 7.396 20.453 1.00 1.00 H new ATOM 0 HD11 LEU A 3 -0.784 7.923 21.960 1.00 1.00 H new ATOM 0 HD12 LEU A 3 -0.485 8.464 20.291 1.00 1.00 H new ATOM 0 HD13 LEU A 3 -0.944 9.645 21.541 1.00 1.00 H new ATOM 0 HD21 LEU A 3 -3.019 7.907 22.896 1.00 1.00 H new ATOM 0 HD22 LEU A 3 -3.291 9.615 22.480 1.00 1.00 H new ATOM 0 HD23 LEU A 3 -4.435 8.372 21.924 1.00 1.00 H new ATOM 46 N GLU A 4 -4.171 8.912 16.470 1.00 1.00 N ATOM 47 CA GLU A 4 -5.021 9.359 15.358 1.00 1.00 C ATOM 48 C GLU A 4 -4.259 10.293 14.389 1.00 1.00 C ATOM 49 O GLU A 4 -4.251 11.514 14.567 1.00 1.00 O ATOM 50 CB GLU A 4 -6.344 9.959 15.886 1.00 1.00 C ATOM 51 CG GLU A 4 -7.524 8.981 15.798 1.00 1.00 C ATOM 52 CD GLU A 4 -8.773 9.609 16.444 1.00 1.00 C ATOM 53 OE1 GLU A 4 -9.264 10.643 15.933 1.00 1.00 O ATOM 54 OE2 GLU A 4 -9.189 9.086 17.502 1.00 1.00 O ATOM 0 H GLU A 4 -4.157 7.896 16.563 1.00 1.00 H new ATOM 0 HA GLU A 4 -5.293 8.489 14.761 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -6.209 10.265 16.924 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -6.581 10.858 15.317 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -7.727 8.735 14.756 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -7.273 8.048 16.302 1.00 1.00 H new ATOM 61 N PRO A 5 -3.585 9.741 13.355 1.00 1.00 N ATOM 62 CA PRO A 5 -2.853 10.537 12.376 1.00 1.00 C ATOM 63 C PRO A 5 -3.820 11.295 11.450 1.00 1.00 C ATOM 64 O PRO A 5 -4.122 10.867 10.336 1.00 1.00 O ATOM 65 CB PRO A 5 -1.919 9.560 11.654 1.00 1.00 C ATOM 66 CG PRO A 5 -2.564 8.185 11.830 1.00 1.00 C ATOM 67 CD PRO A 5 -3.495 8.321 13.036 1.00 1.00 C ATOM 0 HA PRO A 5 -2.258 11.326 12.835 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -1.820 9.816 10.599 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -0.917 9.583 12.083 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -3.118 7.894 10.937 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -1.810 7.417 12.001 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -4.481 7.915 12.809 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -3.107 7.760 13.886 1.00 1.00 H new ATOM 75 N GLU A 6 -4.331 12.430 11.938 1.00 1.00 N ATOM 76 CA GLU A 6 -5.238 13.308 11.203 1.00 1.00 C ATOM 77 C GLU A 6 -4.504 14.008 10.052 1.00 1.00 C ATOM 78 O GLU A 6 -3.698 14.913 10.268 1.00 1.00 O ATOM 79 CB GLU A 6 -5.902 14.324 12.145 1.00 1.00 C ATOM 80 CG GLU A 6 -7.131 14.931 11.456 1.00 1.00 C ATOM 81 CD GLU A 6 -7.781 16.002 12.332 1.00 1.00 C ATOM 82 OE1 GLU A 6 -7.268 17.146 12.314 1.00 1.00 O ATOM 83 OE2 GLU A 6 -8.780 15.660 13.003 1.00 1.00 O ATOM 0 H GLU A 6 -4.119 12.769 12.876 1.00 1.00 H new ATOM 0 HA GLU A 6 -6.029 12.696 10.769 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -6.196 13.836 13.074 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -5.194 15.110 12.408 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -6.838 15.367 10.501 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -7.855 14.146 11.239 1.00 1.00 H new ATOM 90 N TYR A 7 -4.769 13.555 8.824 1.00 1.00 N ATOM 91 CA TYR A 7 -4.144 14.067 7.607 1.00 1.00 C ATOM 92 C TYR A 7 -5.069 13.806 6.400 1.00 1.00 C ATOM 93 O TYR A 7 -4.996 12.736 5.790 1.00 1.00 O ATOM 94 CB TYR A 7 -2.739 13.442 7.450 1.00 1.00 C ATOM 95 CG TYR A 7 -1.606 14.444 7.585 1.00 1.00 C ATOM 96 CD1 TYR A 7 -1.364 15.368 6.549 1.00 1.00 C ATOM 97 CD2 TYR A 7 -0.796 14.452 8.737 1.00 1.00 C ATOM 98 CE1 TYR A 7 -0.320 16.307 6.667 1.00 1.00 C ATOM 99 CE2 TYR A 7 0.262 15.374 8.851 1.00 1.00 C ATOM 100 CZ TYR A 7 0.491 16.311 7.824 1.00 1.00 C ATOM 101 OH TYR A 7 1.488 17.224 7.967 1.00 1.00 O ATOM 0 H TYR A 7 -5.439 12.806 8.647 1.00 1.00 H new ATOM 0 HA TYR A 7 -4.006 15.147 7.666 1.00 1.00 H new ATOM 0 HB2 TYR A 7 -2.613 12.661 8.200 1.00 1.00 H new ATOM 0 HB3 TYR A 7 -2.672 12.961 6.474 1.00 1.00 H new ATOM 0 HD1 TYR A 7 -1.980 15.356 5.662 1.00 1.00 H new ATOM 0 HD2 TYR A 7 -0.987 13.749 9.535 1.00 1.00 H new ATOM 0 HE1 TYR A 7 -0.141 17.021 5.876 1.00 1.00 H new ATOM 0 HE2 TYR A 7 0.897 15.363 9.724 1.00 1.00 H new ATOM 0 HH TYR A 7 1.943 17.081 8.823 1.00 1.00 H new ATOM 111 N PRO A 8 -5.978 14.744 6.051 1.00 1.00 N ATOM 112 CA PRO A 8 -6.817 14.642 4.861 1.00 1.00 C ATOM 113 C PRO A 8 -5.986 14.950 3.607 1.00 1.00 C ATOM 114 O PRO A 8 -6.017 16.049 3.045 1.00 1.00 O ATOM 115 CB PRO A 8 -7.991 15.597 5.087 1.00 1.00 C ATOM 116 CG PRO A 8 -7.437 16.655 6.042 1.00 1.00 C ATOM 117 CD PRO A 8 -6.243 15.997 6.744 1.00 1.00 C ATOM 0 HA PRO A 8 -7.208 13.638 4.697 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -8.327 16.043 4.151 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -8.847 15.080 5.520 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -7.128 17.549 5.500 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -8.193 16.965 6.763 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -5.370 16.648 6.711 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -6.466 15.816 7.796 1.00 1.00 H new ATOM 125 N GLY A 9 -5.222 13.937 3.200 1.00 1.00 N ATOM 126 CA GLY A 9 -4.406 13.887 1.999 1.00 1.00 C ATOM 127 C GLY A 9 -4.445 12.493 1.375 1.00 1.00 C ATOM 128 O GLY A 9 -5.128 11.589 1.855 1.00 1.00 O ATOM 0 H GLY A 9 -5.156 13.074 3.740 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -4.765 14.623 1.279 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -3.377 14.153 2.241 1.00 1.00 H new ATOM 132 N ASP A 10 -3.690 12.341 0.296 1.00 1.00 N ATOM 133 CA ASP A 10 -3.528 11.138 -0.507 1.00 1.00 C ATOM 134 C ASP A 10 -2.288 11.319 -1.398 1.00 1.00 C ATOM 135 O ASP A 10 -1.709 12.406 -1.442 1.00 1.00 O ATOM 136 CB ASP A 10 -4.811 10.845 -1.322 1.00 1.00 C ATOM 137 CG ASP A 10 -5.437 12.027 -2.084 1.00 1.00 C ATOM 138 OD1 ASP A 10 -4.718 13.006 -2.387 1.00 1.00 O ATOM 139 OD2 ASP A 10 -6.646 11.907 -2.392 1.00 1.00 O ATOM 0 H ASP A 10 -3.133 13.114 -0.068 1.00 1.00 H new ATOM 0 HA ASP A 10 -3.374 10.268 0.132 1.00 1.00 H new ATOM 0 HB2 ASP A 10 -4.583 10.059 -2.042 1.00 1.00 H new ATOM 0 HB3 ASP A 10 -5.562 10.445 -0.641 1.00 1.00 H new ATOM 144 N ASN A 11 -1.879 10.248 -2.088 1.00 1.00 N ATOM 145 CA ASN A 11 -0.790 10.231 -3.065 1.00 1.00 C ATOM 146 C ASN A 11 0.539 10.791 -2.521 1.00 1.00 C ATOM 147 O ASN A 11 0.889 11.955 -2.715 1.00 1.00 O ATOM 148 CB ASN A 11 -1.261 10.932 -4.349 1.00 1.00 C ATOM 149 CG ASN A 11 -0.472 10.458 -5.557 1.00 1.00 C ATOM 150 OD1 ASN A 11 -0.387 9.273 -5.840 1.00 1.00 O ATOM 151 ND2 ASN A 11 0.140 11.356 -6.299 1.00 1.00 N ATOM 0 H ASN A 11 -2.317 9.334 -1.975 1.00 1.00 H new ATOM 0 HA ASN A 11 -0.554 9.192 -3.296 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -2.322 10.736 -4.505 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -1.149 12.011 -4.239 1.00 1.00 H new ATOM 0 HD21 ASN A 11 0.685 11.062 -7.110 1.00 1.00 H new ATOM 0 HD22 ASN A 11 0.070 12.346 -6.063 1.00 1.00 H new ATOM 158 N ALA A 12 1.308 9.928 -1.856 1.00 1.00 N ATOM 159 CA ALA A 12 2.588 10.273 -1.251 1.00 1.00 C ATOM 160 C ALA A 12 3.633 9.191 -1.547 1.00 1.00 C ATOM 161 O ALA A 12 3.360 8.217 -2.255 1.00 1.00 O ATOM 162 CB ALA A 12 2.377 10.553 0.252 1.00 1.00 C ATOM 0 H ALA A 12 1.050 8.950 -1.722 1.00 1.00 H new ATOM 0 HA ALA A 12 2.988 11.187 -1.690 1.00 1.00 H new ATOM 0 HB1 ALA A 12 3.331 10.812 0.711 1.00 1.00 H new ATOM 0 HB2 ALA A 12 1.679 11.382 0.373 1.00 1.00 H new ATOM 0 HB3 ALA A 12 1.972 9.664 0.734 1.00 1.00 H new ATOM 168 N THR A 13 4.844 9.392 -1.024 1.00 1.00 N ATOM 169 CA THR A 13 5.949 8.432 -1.067 1.00 1.00 C ATOM 170 C THR A 13 5.499 7.017 -0.647 1.00 1.00 C ATOM 171 O THR A 13 4.550 6.877 0.134 1.00 1.00 O ATOM 172 CB THR A 13 7.094 8.924 -0.161 1.00 1.00 C ATOM 173 OG1 THR A 13 6.618 9.148 1.147 1.00 1.00 O ATOM 174 CG2 THR A 13 7.684 10.246 -0.657 1.00 1.00 C ATOM 0 H THR A 13 5.091 10.257 -0.543 1.00 1.00 H new ATOM 0 HA THR A 13 6.300 8.365 -2.097 1.00 1.00 H new ATOM 0 HB THR A 13 7.860 8.149 -0.178 1.00 1.00 H new ATOM 0 HG1 THR A 13 7.354 9.459 1.714 1.00 1.00 H new ATOM 0 HG21 THR A 13 8.488 10.558 0.009 1.00 1.00 H new ATOM 0 HG22 THR A 13 8.078 10.113 -1.664 1.00 1.00 H new ATOM 0 HG23 THR A 13 6.906 11.010 -0.670 1.00 1.00 H new ATOM 182 N PRO A 14 6.164 5.948 -1.136 1.00 1.00 N ATOM 183 CA PRO A 14 5.823 4.561 -0.813 1.00 1.00 C ATOM 184 C PRO A 14 6.269 4.180 0.615 1.00 1.00 C ATOM 185 O PRO A 14 6.998 3.213 0.821 1.00 1.00 O ATOM 186 CB PRO A 14 6.453 3.718 -1.932 1.00 1.00 C ATOM 187 CG PRO A 14 7.635 4.550 -2.431 1.00 1.00 C ATOM 188 CD PRO A 14 7.290 5.993 -2.062 1.00 1.00 C ATOM 0 HA PRO A 14 4.747 4.386 -0.785 1.00 1.00 H new ATOM 0 HB2 PRO A 14 6.782 2.748 -1.559 1.00 1.00 H new ATOM 0 HB3 PRO A 14 5.739 3.526 -2.733 1.00 1.00 H new ATOM 0 HG2 PRO A 14 8.566 4.234 -1.960 1.00 1.00 H new ATOM 0 HG3 PRO A 14 7.769 4.439 -3.507 1.00 1.00 H new ATOM 0 HD2 PRO A 14 8.146 6.487 -1.602 1.00 1.00 H new ATOM 0 HD3 PRO A 14 7.032 6.566 -2.953 1.00 1.00 H new ATOM 196 N GLU A 15 5.811 4.958 1.599 1.00 1.00 N ATOM 197 CA GLU A 15 6.026 4.783 3.034 1.00 1.00 C ATOM 198 C GLU A 15 4.837 4.015 3.628 1.00 1.00 C ATOM 199 O GLU A 15 4.702 2.816 3.401 1.00 1.00 O ATOM 200 CB GLU A 15 6.229 6.167 3.688 1.00 1.00 C ATOM 201 CG GLU A 15 7.660 6.691 3.543 1.00 1.00 C ATOM 202 CD GLU A 15 8.611 5.877 4.430 1.00 1.00 C ATOM 203 OE1 GLU A 15 8.600 6.101 5.660 1.00 1.00 O ATOM 204 OE2 GLU A 15 9.300 4.998 3.870 1.00 1.00 O ATOM 0 H GLU A 15 5.243 5.781 1.399 1.00 1.00 H new ATOM 0 HA GLU A 15 6.924 4.197 3.229 1.00 1.00 H new ATOM 0 HB2 GLU A 15 5.539 6.881 3.238 1.00 1.00 H new ATOM 0 HB3 GLU A 15 5.976 6.104 4.746 1.00 1.00 H new ATOM 0 HG2 GLU A 15 7.976 6.626 2.502 1.00 1.00 H new ATOM 0 HG3 GLU A 15 7.700 7.744 3.823 1.00 1.00 H new ATOM 211 N GLN A 16 3.920 4.679 4.346 1.00 1.00 N ATOM 212 CA GLN A 16 2.812 3.994 5.010 1.00 1.00 C ATOM 213 C GLN A 16 1.835 3.375 4.005 1.00 1.00 C ATOM 214 O GLN A 16 1.309 2.287 4.235 1.00 1.00 O ATOM 215 CB GLN A 16 2.075 4.971 5.938 1.00 1.00 C ATOM 216 CG GLN A 16 1.273 4.215 7.008 1.00 1.00 C ATOM 217 CD GLN A 16 2.181 3.453 7.975 1.00 1.00 C ATOM 218 OE1 GLN A 16 3.035 4.014 8.642 1.00 1.00 O ATOM 219 NE2 GLN A 16 2.046 2.143 8.067 1.00 1.00 N ATOM 0 H GLN A 16 3.928 5.690 4.479 1.00 1.00 H new ATOM 0 HA GLN A 16 3.231 3.178 5.599 1.00 1.00 H new ATOM 0 HB2 GLN A 16 2.794 5.634 6.419 1.00 1.00 H new ATOM 0 HB3 GLN A 16 1.404 5.599 5.352 1.00 1.00 H new ATOM 0 HG2 GLN A 16 0.660 4.921 7.567 1.00 1.00 H new ATOM 0 HG3 GLN A 16 0.592 3.516 6.523 1.00 1.00 H new ATOM 0 HE21 GLN A 16 1.335 1.663 7.514 1.00 1.00 H new ATOM 0 HE22 GLN A 16 2.652 1.610 8.691 1.00 1.00 H new ATOM 228 N MET A 17 1.631 4.043 2.862 1.00 1.00 N ATOM 229 CA MET A 17 0.821 3.524 1.761 1.00 1.00 C ATOM 230 C MET A 17 1.343 2.183 1.233 1.00 1.00 C ATOM 231 O MET A 17 0.547 1.421 0.697 1.00 1.00 O ATOM 232 CB MET A 17 0.726 4.551 0.616 1.00 1.00 C ATOM 233 CG MET A 17 -0.728 4.937 0.321 1.00 1.00 C ATOM 234 SD MET A 17 -1.842 3.609 -0.228 1.00 1.00 S ATOM 235 CE MET A 17 -1.579 3.657 -2.021 1.00 1.00 C ATOM 0 H MET A 17 2.028 4.964 2.678 1.00 1.00 H new ATOM 0 HA MET A 17 -0.177 3.348 2.162 1.00 1.00 H new ATOM 0 HB2 MET A 17 1.293 5.444 0.880 1.00 1.00 H new ATOM 0 HB3 MET A 17 1.182 4.137 -0.283 1.00 1.00 H new ATOM 0 HG2 MET A 17 -1.150 5.381 1.223 1.00 1.00 H new ATOM 0 HG3 MET A 17 -0.723 5.713 -0.445 1.00 1.00 H new ATOM 0 HE1 MET A 17 -2.196 2.897 -2.500 1.00 1.00 H new ATOM 0 HE2 MET A 17 -1.853 4.640 -2.403 1.00 1.00 H new ATOM 0 HE3 MET A 17 -0.529 3.462 -2.240 1.00 1.00 H new ATOM 245 N ALA A 18 2.629 1.848 1.428 1.00 1.00 N ATOM 246 CA ALA A 18 3.185 0.551 1.044 1.00 1.00 C ATOM 247 C ALA A 18 2.418 -0.627 1.675 1.00 1.00 C ATOM 248 O ALA A 18 2.290 -1.674 1.042 1.00 1.00 O ATOM 249 CB ALA A 18 4.669 0.514 1.422 1.00 1.00 C ATOM 0 H ALA A 18 3.310 2.474 1.858 1.00 1.00 H new ATOM 0 HA ALA A 18 3.078 0.436 -0.035 1.00 1.00 H new ATOM 0 HB1 ALA A 18 5.093 -0.450 1.139 1.00 1.00 H new ATOM 0 HB2 ALA A 18 5.198 1.310 0.898 1.00 1.00 H new ATOM 0 HB3 ALA A 18 4.774 0.655 2.498 1.00 1.00 H new ATOM 255 N GLN A 19 1.854 -0.433 2.879 1.00 1.00 N ATOM 256 CA GLN A 19 0.972 -1.391 3.550 1.00 1.00 C ATOM 257 C GLN A 19 -0.359 -1.536 2.797 1.00 1.00 C ATOM 258 O GLN A 19 -0.632 -2.592 2.232 1.00 1.00 O ATOM 259 CB GLN A 19 0.777 -0.966 5.024 1.00 1.00 C ATOM 260 CG GLN A 19 1.490 -1.895 6.018 1.00 1.00 C ATOM 261 CD GLN A 19 0.530 -2.894 6.654 1.00 1.00 C ATOM 262 OE1 GLN A 19 -0.145 -3.659 5.984 1.00 1.00 O ATOM 263 NE2 GLN A 19 0.440 -2.915 7.972 1.00 1.00 N ATOM 0 H GLN A 19 2.005 0.417 3.422 1.00 1.00 H new ATOM 0 HA GLN A 19 1.434 -2.378 3.544 1.00 1.00 H new ATOM 0 HB2 GLN A 19 1.148 0.050 5.155 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -0.289 -0.948 5.253 1.00 1.00 H new ATOM 0 HG2 GLN A 19 2.286 -2.434 5.504 1.00 1.00 H new ATOM 0 HG3 GLN A 19 1.962 -1.298 6.798 1.00 1.00 H new ATOM 0 HE21 GLN A 19 1.004 -2.276 8.532 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -0.194 -3.571 8.430 1.00 1.00 H new ATOM 272 N TYR A 20 -1.171 -0.474 2.738 1.00 1.00 N ATOM 273 CA TYR A 20 -2.468 -0.462 2.045 1.00 1.00 C ATOM 274 C TYR A 20 -2.372 -0.877 0.567 1.00 1.00 C ATOM 275 O TYR A 20 -3.216 -1.624 0.081 1.00 1.00 O ATOM 276 CB TYR A 20 -3.091 0.937 2.154 1.00 1.00 C ATOM 277 CG TYR A 20 -4.195 1.071 3.184 1.00 1.00 C ATOM 278 CD1 TYR A 20 -3.939 0.831 4.550 1.00 1.00 C ATOM 279 CD2 TYR A 20 -5.485 1.460 2.769 1.00 1.00 C ATOM 280 CE1 TYR A 20 -4.965 1.004 5.500 1.00 1.00 C ATOM 281 CE2 TYR A 20 -6.510 1.640 3.715 1.00 1.00 C ATOM 282 CZ TYR A 20 -6.249 1.421 5.084 1.00 1.00 C ATOM 283 OH TYR A 20 -7.230 1.629 6.003 1.00 1.00 O ATOM 0 H TYR A 20 -0.943 0.418 3.178 1.00 1.00 H new ATOM 0 HA TYR A 20 -3.099 -1.204 2.535 1.00 1.00 H new ATOM 0 HB2 TYR A 20 -2.303 1.651 2.394 1.00 1.00 H new ATOM 0 HB3 TYR A 20 -3.489 1.217 1.179 1.00 1.00 H new ATOM 0 HD1 TYR A 20 -2.957 0.515 4.868 1.00 1.00 H new ATOM 0 HD2 TYR A 20 -5.687 1.620 1.720 1.00 1.00 H new ATOM 0 HE1 TYR A 20 -4.770 0.818 6.546 1.00 1.00 H new ATOM 0 HE2 TYR A 20 -7.495 1.945 3.394 1.00 1.00 H new ATOM 0 HH TYR A 20 -8.050 1.913 5.548 1.00 1.00 H new ATOM 293 N ALA A 21 -1.342 -0.424 -0.154 1.00 1.00 N ATOM 294 CA ALA A 21 -1.062 -0.844 -1.525 1.00 1.00 C ATOM 295 C ALA A 21 -0.830 -2.360 -1.618 1.00 1.00 C ATOM 296 O ALA A 21 -1.434 -3.031 -2.460 1.00 1.00 O ATOM 297 CB ALA A 21 0.156 -0.070 -2.036 1.00 1.00 C ATOM 0 H ALA A 21 -0.671 0.255 0.206 1.00 1.00 H new ATOM 0 HA ALA A 21 -1.928 -0.622 -2.149 1.00 1.00 H new ATOM 0 HB1 ALA A 21 0.377 -0.374 -3.059 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -0.056 0.999 -2.012 1.00 1.00 H new ATOM 0 HB3 ALA A 21 1.016 -0.284 -1.401 1.00 1.00 H new ATOM 303 N ALA A 22 0.025 -2.908 -0.744 1.00 1.00 N ATOM 304 CA ALA A 22 0.235 -4.348 -0.657 1.00 1.00 C ATOM 305 C ALA A 22 -1.036 -5.104 -0.229 1.00 1.00 C ATOM 306 O ALA A 22 -1.219 -6.237 -0.667 1.00 1.00 O ATOM 307 CB ALA A 22 1.406 -4.630 0.286 1.00 1.00 C ATOM 0 H ALA A 22 0.583 -2.365 -0.085 1.00 1.00 H new ATOM 0 HA ALA A 22 0.478 -4.720 -1.652 1.00 1.00 H new ATOM 0 HB1 ALA A 22 1.567 -5.706 0.354 1.00 1.00 H new ATOM 0 HB2 ALA A 22 2.307 -4.152 -0.099 1.00 1.00 H new ATOM 0 HB3 ALA A 22 1.180 -4.233 1.276 1.00 1.00 H new ATOM 313 N GLU A 23 -1.918 -4.484 0.567 1.00 1.00 N ATOM 314 CA GLU A 23 -3.241 -5.006 0.920 1.00 1.00 C ATOM 315 C GLU A 23 -4.166 -5.055 -0.308 1.00 1.00 C ATOM 316 O GLU A 23 -4.730 -6.107 -0.609 1.00 1.00 O ATOM 317 CB GLU A 23 -3.850 -4.185 2.074 1.00 1.00 C ATOM 318 CG GLU A 23 -4.848 -4.999 2.914 1.00 1.00 C ATOM 319 CD GLU A 23 -6.110 -5.402 2.139 1.00 1.00 C ATOM 320 OE1 GLU A 23 -6.775 -4.486 1.602 1.00 1.00 O ATOM 321 OE2 GLU A 23 -6.380 -6.623 2.075 1.00 1.00 O ATOM 0 H GLU A 23 -1.723 -3.579 0.995 1.00 1.00 H new ATOM 0 HA GLU A 23 -3.129 -6.033 1.268 1.00 1.00 H new ATOM 0 HB2 GLU A 23 -3.050 -3.821 2.718 1.00 1.00 H new ATOM 0 HB3 GLU A 23 -4.354 -3.309 1.666 1.00 1.00 H new ATOM 0 HG2 GLU A 23 -4.354 -5.898 3.282 1.00 1.00 H new ATOM 0 HG3 GLU A 23 -5.138 -4.415 3.787 1.00 1.00 H new ATOM 328 N LEU A 24 -4.260 -3.959 -1.077 1.00 1.00 N ATOM 329 CA LEU A 24 -5.079 -3.888 -2.290 1.00 1.00 C ATOM 330 C LEU A 24 -4.744 -5.032 -3.254 1.00 1.00 C ATOM 331 O LEU A 24 -5.660 -5.694 -3.736 1.00 1.00 O ATOM 332 CB LEU A 24 -4.922 -2.517 -2.974 1.00 1.00 C ATOM 333 CG LEU A 24 -5.806 -2.393 -4.240 1.00 1.00 C ATOM 334 CD1 LEU A 24 -7.222 -1.918 -3.897 1.00 1.00 C ATOM 335 CD2 LEU A 24 -5.179 -1.475 -5.293 1.00 1.00 C ATOM 0 H LEU A 24 -3.764 -3.092 -0.870 1.00 1.00 H new ATOM 0 HA LEU A 24 -6.123 -4.001 -1.999 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -5.186 -1.728 -2.269 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -3.877 -2.365 -3.245 1.00 1.00 H new ATOM 0 HG LEU A 24 -5.874 -3.394 -4.666 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -7.812 -1.843 -4.810 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -7.691 -2.632 -3.220 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -7.172 -0.941 -3.417 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -5.834 -1.418 -6.163 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -5.046 -0.478 -4.873 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -4.210 -1.874 -5.594 1.00 1.00 H new ATOM 347 N ARG A 25 -3.455 -5.314 -3.502 1.00 1.00 N ATOM 348 CA ARG A 25 -3.024 -6.475 -4.303 1.00 1.00 C ATOM 349 C ARG A 25 -3.745 -7.768 -3.896 1.00 1.00 C ATOM 350 O ARG A 25 -4.088 -8.584 -4.752 1.00 1.00 O ATOM 351 CB ARG A 25 -1.491 -6.601 -4.228 1.00 1.00 C ATOM 352 CG ARG A 25 -0.927 -7.947 -4.722 1.00 1.00 C ATOM 353 CD ARG A 25 -0.817 -8.988 -3.589 1.00 1.00 C ATOM 354 NE ARG A 25 -0.150 -10.223 -4.033 1.00 1.00 N ATOM 355 CZ ARG A 25 1.153 -10.401 -4.212 1.00 1.00 C ATOM 356 NH1 ARG A 25 2.016 -9.432 -3.991 1.00 1.00 N ATOM 357 NH2 ARG A 25 1.605 -11.562 -4.618 1.00 1.00 N ATOM 0 H ARG A 25 -2.682 -4.746 -3.154 1.00 1.00 H new ATOM 0 HA ARG A 25 -3.307 -6.309 -5.342 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -1.046 -5.799 -4.816 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -1.178 -6.450 -3.195 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -1.568 -8.339 -5.511 1.00 1.00 H new ATOM 0 HG3 ARG A 25 0.057 -7.786 -5.161 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -0.263 -8.558 -2.755 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -1.814 -9.228 -3.220 1.00 1.00 H new ATOM 0 HE ARG A 25 -0.751 -11.025 -4.223 1.00 1.00 H new ATOM 0 HH11 ARG A 25 1.688 -8.519 -3.675 1.00 1.00 H new ATOM 0 HH12 ARG A 25 3.013 -9.594 -4.136 1.00 1.00 H new ATOM 0 HH21 ARG A 25 0.956 -12.328 -4.796 1.00 1.00 H new ATOM 0 HH22 ARG A 25 2.606 -11.700 -4.756 1.00 1.00 H new ATOM 371 N ARG A 26 -3.964 -7.965 -2.591 1.00 1.00 N ATOM 372 CA ARG A 26 -4.654 -9.132 -2.029 1.00 1.00 C ATOM 373 C ARG A 26 -6.156 -8.990 -2.242 1.00 1.00 C ATOM 374 O ARG A 26 -6.788 -9.913 -2.749 1.00 1.00 O ATOM 375 CB ARG A 26 -4.324 -9.323 -0.532 1.00 1.00 C ATOM 376 CG ARG A 26 -2.907 -8.858 -0.162 1.00 1.00 C ATOM 377 CD ARG A 26 -2.329 -9.495 1.106 1.00 1.00 C ATOM 378 NE ARG A 26 -1.011 -10.100 0.829 1.00 1.00 N ATOM 379 CZ ARG A 26 -0.780 -11.237 0.185 1.00 1.00 C ATOM 380 NH1 ARG A 26 -1.769 -11.991 -0.241 1.00 1.00 N ATOM 381 NH2 ARG A 26 0.447 -11.636 -0.059 1.00 1.00 N ATOM 0 H ARG A 26 -3.659 -7.301 -1.879 1.00 1.00 H new ATOM 0 HA ARG A 26 -4.302 -10.023 -2.549 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -5.049 -8.771 0.067 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -4.433 -10.376 -0.274 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -2.240 -9.075 -0.996 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -2.917 -7.775 -0.035 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -2.232 -8.741 1.887 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -3.013 -10.256 1.481 1.00 1.00 H new ATOM 0 HE ARG A 26 -0.194 -9.592 1.167 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -2.735 -11.705 -0.078 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -1.571 -12.862 -0.734 1.00 1.00 H new ATOM 0 HH21 ARG A 26 1.238 -11.070 0.248 1.00 1.00 H new ATOM 0 HH22 ARG A 26 0.609 -12.512 -0.555 1.00 1.00 H new ATOM 395 N TYR A 27 -6.694 -7.808 -1.921 1.00 1.00 N ATOM 396 CA TYR A 27 -8.089 -7.420 -2.124 1.00 1.00 C ATOM 397 C TYR A 27 -8.570 -7.657 -3.564 1.00 1.00 C ATOM 398 O TYR A 27 -9.686 -8.120 -3.762 1.00 1.00 O ATOM 399 CB TYR A 27 -8.277 -5.953 -1.709 1.00 1.00 C ATOM 400 CG TYR A 27 -9.649 -5.667 -1.137 1.00 1.00 C ATOM 401 CD1 TYR A 27 -9.970 -6.164 0.142 1.00 1.00 C ATOM 402 CD2 TYR A 27 -10.592 -4.906 -1.858 1.00 1.00 C ATOM 403 CE1 TYR A 27 -11.237 -5.917 0.698 1.00 1.00 C ATOM 404 CE2 TYR A 27 -11.861 -4.650 -1.300 1.00 1.00 C ATOM 405 CZ TYR A 27 -12.185 -5.161 -0.022 1.00 1.00 C ATOM 406 OH TYR A 27 -13.416 -4.951 0.516 1.00 1.00 O ATOM 0 H TYR A 27 -6.142 -7.065 -1.494 1.00 1.00 H new ATOM 0 HA TYR A 27 -8.708 -8.059 -1.494 1.00 1.00 H new ATOM 0 HB2 TYR A 27 -7.520 -5.691 -0.969 1.00 1.00 H new ATOM 0 HB3 TYR A 27 -8.111 -5.313 -2.575 1.00 1.00 H new ATOM 0 HD1 TYR A 27 -9.241 -6.736 0.696 1.00 1.00 H new ATOM 0 HD2 TYR A 27 -10.343 -4.520 -2.835 1.00 1.00 H new ATOM 0 HE1 TYR A 27 -11.484 -6.306 1.675 1.00 1.00 H new ATOM 0 HE2 TYR A 27 -12.585 -4.065 -1.848 1.00 1.00 H new ATOM 0 HH TYR A 27 -13.955 -4.412 -0.100 1.00 1.00 H new ATOM 416 N ILE A 28 -7.717 -7.410 -4.567 1.00 1.00 N ATOM 417 CA ILE A 28 -7.971 -7.694 -5.988 1.00 1.00 C ATOM 418 C ILE A 28 -8.201 -9.194 -6.208 1.00 1.00 C ATOM 419 O ILE A 28 -9.241 -9.568 -6.753 1.00 1.00 O ATOM 420 CB ILE A 28 -6.818 -7.146 -6.863 1.00 1.00 C ATOM 421 CG1 ILE A 28 -6.799 -5.600 -6.819 1.00 1.00 C ATOM 422 CG2 ILE A 28 -6.869 -7.633 -8.331 1.00 1.00 C ATOM 423 CD1 ILE A 28 -5.492 -5.014 -7.370 1.00 1.00 C ATOM 0 H ILE A 28 -6.800 -6.993 -4.407 1.00 1.00 H new ATOM 0 HA ILE A 28 -8.883 -7.182 -6.293 1.00 1.00 H new ATOM 0 HB ILE A 28 -5.897 -7.544 -6.436 1.00 1.00 H new ATOM 0 HG12 ILE A 28 -7.639 -5.213 -7.396 1.00 1.00 H new ATOM 0 HG13 ILE A 28 -6.938 -5.267 -5.790 1.00 1.00 H new ATOM 0 HG21 ILE A 28 -6.031 -7.209 -8.884 1.00 1.00 H new ATOM 0 HG22 ILE A 28 -6.807 -8.721 -8.356 1.00 1.00 H new ATOM 0 HG23 ILE A 28 -7.805 -7.312 -8.788 1.00 1.00 H new ATOM 0 HD11 ILE A 28 -5.530 -3.926 -7.317 1.00 1.00 H new ATOM 0 HD12 ILE A 28 -4.652 -5.377 -6.778 1.00 1.00 H new ATOM 0 HD13 ILE A 28 -5.364 -5.322 -8.408 1.00 1.00 H new ATOM 435 N ASN A 29 -7.266 -10.055 -5.774 1.00 1.00 N ATOM 436 CA ASN A 29 -7.412 -11.514 -5.873 1.00 1.00 C ATOM 437 C ASN A 29 -8.648 -12.011 -5.093 1.00 1.00 C ATOM 438 O ASN A 29 -9.345 -12.918 -5.544 1.00 1.00 O ATOM 439 CB ASN A 29 -6.105 -12.182 -5.396 1.00 1.00 C ATOM 440 CG ASN A 29 -5.966 -13.625 -5.876 1.00 1.00 C ATOM 441 OD1 ASN A 29 -6.438 -14.567 -5.260 1.00 1.00 O ATOM 442 ND2 ASN A 29 -5.274 -13.845 -6.978 1.00 1.00 N ATOM 0 H ASN A 29 -6.389 -9.758 -5.345 1.00 1.00 H new ATOM 0 HA ASN A 29 -7.584 -11.795 -6.912 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -5.255 -11.602 -5.754 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -6.069 -12.162 -4.307 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -5.136 -14.799 -7.311 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -4.878 -13.061 -7.496 1.00 1.00 H new ATOM 449 N MET A 30 -8.962 -11.350 -3.971 1.00 1.00 N ATOM 450 CA MET A 30 -10.132 -11.586 -3.118 1.00 1.00 C ATOM 451 C MET A 30 -11.457 -11.027 -3.660 1.00 1.00 C ATOM 452 O MET A 30 -12.516 -11.407 -3.163 1.00 1.00 O ATOM 453 CB MET A 30 -9.837 -10.982 -1.737 1.00 1.00 C ATOM 454 CG MET A 30 -9.153 -12.010 -0.831 1.00 1.00 C ATOM 455 SD MET A 30 -10.321 -13.129 -0.008 1.00 1.00 S ATOM 456 CE MET A 30 -10.977 -11.997 1.250 1.00 1.00 C ATOM 0 H MET A 30 -8.374 -10.596 -3.616 1.00 1.00 H new ATOM 0 HA MET A 30 -10.282 -12.665 -3.077 1.00 1.00 H new ATOM 0 HB2 MET A 30 -9.199 -10.105 -1.847 1.00 1.00 H new ATOM 0 HB3 MET A 30 -10.765 -10.645 -1.276 1.00 1.00 H new ATOM 0 HG2 MET A 30 -8.453 -12.598 -1.424 1.00 1.00 H new ATOM 0 HG3 MET A 30 -8.568 -11.486 -0.075 1.00 1.00 H new ATOM 0 HE1 MET A 30 -10.836 -12.432 2.240 1.00 1.00 H new ATOM 0 HE2 MET A 30 -10.449 -11.045 1.193 1.00 1.00 H new ATOM 0 HE3 MET A 30 -12.040 -11.834 1.074 1.00 1.00 H new ATOM 466 N LEU A 31 -11.414 -10.171 -4.684 1.00 1.00 N ATOM 467 CA LEU A 31 -12.575 -9.613 -5.379 1.00 1.00 C ATOM 468 C LEU A 31 -12.706 -10.218 -6.788 1.00 1.00 C ATOM 469 O LEU A 31 -13.703 -9.985 -7.468 1.00 1.00 O ATOM 470 CB LEU A 31 -12.464 -8.069 -5.324 1.00 1.00 C ATOM 471 CG LEU A 31 -13.668 -7.296 -5.909 1.00 1.00 C ATOM 472 CD1 LEU A 31 -13.887 -5.956 -5.193 1.00 1.00 C ATOM 473 CD2 LEU A 31 -13.512 -7.006 -7.410 1.00 1.00 C ATOM 0 H LEU A 31 -10.531 -9.834 -5.067 1.00 1.00 H new ATOM 0 HA LEU A 31 -13.513 -9.880 -4.892 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -12.331 -7.768 -4.285 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -11.565 -7.767 -5.861 1.00 1.00 H new ATOM 0 HG LEU A 31 -14.527 -7.950 -5.756 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -14.742 -5.444 -5.634 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -14.077 -6.136 -4.135 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -12.997 -5.336 -5.301 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -14.386 -6.462 -7.768 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -12.618 -6.405 -7.573 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -13.422 -7.946 -7.955 1.00 1.00 H new ATOM 485 N THR A 32 -11.714 -11.011 -7.227 1.00 1.00 N ATOM 486 CA THR A 32 -11.624 -11.576 -8.580 1.00 1.00 C ATOM 487 C THR A 32 -11.631 -10.458 -9.632 1.00 1.00 C ATOM 488 O THR A 32 -12.052 -10.707 -10.755 1.00 1.00 O ATOM 489 CB THR A 32 -12.742 -12.629 -8.797 1.00 1.00 C ATOM 490 OG1 THR A 32 -12.796 -13.494 -7.685 1.00 1.00 O ATOM 491 CG2 THR A 32 -12.595 -13.569 -10.002 1.00 1.00 C ATOM 0 H THR A 32 -10.932 -11.283 -6.632 1.00 1.00 H new ATOM 0 HA THR A 32 -10.675 -12.100 -8.696 1.00 1.00 H new ATOM 0 HB THR A 32 -13.624 -12.009 -8.960 1.00 1.00 H new ATOM 0 HG1 THR A 32 -13.504 -14.158 -7.821 1.00 1.00 H new ATOM 0 HG21 THR A 32 -13.443 -14.253 -10.035 1.00 1.00 H new ATOM 0 HG22 THR A 32 -12.566 -12.982 -10.920 1.00 1.00 H new ATOM 0 HG23 THR A 32 -11.672 -14.140 -9.907 1.00 1.00 H new ATOM 499 N ARG A 33 -11.194 -9.230 -9.278 1.00 1.00 N ATOM 500 CA ARG A 33 -11.269 -8.017 -10.115 1.00 1.00 C ATOM 501 C ARG A 33 -10.768 -8.326 -11.530 1.00 1.00 C ATOM 502 O ARG A 33 -9.554 -8.386 -11.729 1.00 1.00 O ATOM 503 CB ARG A 33 -10.521 -6.831 -9.471 1.00 1.00 C ATOM 504 CG ARG A 33 -10.273 -5.669 -10.454 1.00 1.00 C ATOM 505 CD ARG A 33 -10.551 -4.285 -9.856 1.00 1.00 C ATOM 506 NE ARG A 33 -9.742 -3.240 -10.508 1.00 1.00 N ATOM 507 CZ ARG A 33 -9.724 -2.883 -11.787 1.00 1.00 C ATOM 508 NH1 ARG A 33 -10.546 -3.383 -12.680 1.00 1.00 N ATOM 509 NH2 ARG A 33 -8.830 -2.009 -12.179 1.00 1.00 N ATOM 0 H ARG A 33 -10.765 -9.052 -8.370 1.00 1.00 H new ATOM 0 HA ARG A 33 -12.312 -7.709 -10.189 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -11.097 -6.464 -8.621 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -9.565 -7.180 -9.081 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -9.238 -5.707 -10.794 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -10.902 -5.808 -11.333 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -11.609 -4.047 -9.964 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -10.335 -4.300 -8.788 1.00 1.00 H new ATOM 0 HE ARG A 33 -9.112 -2.722 -9.895 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -11.239 -4.079 -12.403 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -10.492 -3.076 -13.651 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -8.169 -1.619 -11.507 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -8.795 -1.718 -13.156 1.00 1.00 H new ATOM 523 N PRO A 34 -11.674 -8.528 -12.508 1.00 1.00 N ATOM 524 CA PRO A 34 -11.260 -8.848 -13.853 1.00 1.00 C ATOM 525 C PRO A 34 -10.746 -7.578 -14.519 1.00 1.00 C ATOM 526 O PRO A 34 -11.254 -6.479 -14.267 1.00 1.00 O ATOM 527 CB PRO A 34 -12.495 -9.419 -14.551 1.00 1.00 C ATOM 528 CG PRO A 34 -13.690 -8.868 -13.768 1.00 1.00 C ATOM 529 CD PRO A 34 -13.125 -8.396 -12.428 1.00 1.00 C ATOM 0 HA PRO A 34 -10.451 -9.577 -13.894 1.00 1.00 H new ATOM 0 HB2 PRO A 34 -12.534 -9.112 -15.596 1.00 1.00 H new ATOM 0 HB3 PRO A 34 -12.485 -10.509 -14.539 1.00 1.00 H new ATOM 0 HG2 PRO A 34 -14.164 -8.046 -14.304 1.00 1.00 H new ATOM 0 HG3 PRO A 34 -14.451 -9.635 -13.624 1.00 1.00 H new ATOM 0 HD2 PRO A 34 -13.408 -7.362 -12.233 1.00 1.00 H new ATOM 0 HD3 PRO A 34 -13.522 -8.995 -11.609 1.00 1.00 H new ATOM 537 N ARG A 35 -9.766 -7.773 -15.410 1.00 1.00 N ATOM 538 CA ARG A 35 -9.033 -6.730 -16.137 1.00 1.00 C ATOM 539 C ARG A 35 -8.215 -5.834 -15.191 1.00 1.00 C ATOM 540 O ARG A 35 -8.406 -5.793 -13.979 1.00 1.00 O ATOM 541 CB ARG A 35 -10.005 -5.910 -17.024 1.00 1.00 C ATOM 542 CG ARG A 35 -10.756 -6.780 -18.052 1.00 1.00 C ATOM 543 CD ARG A 35 -12.126 -6.199 -18.430 1.00 1.00 C ATOM 544 NE ARG A 35 -13.003 -7.232 -19.023 1.00 1.00 N ATOM 545 CZ ARG A 35 -13.005 -7.689 -20.272 1.00 1.00 C ATOM 546 NH1 ARG A 35 -12.178 -7.227 -21.183 1.00 1.00 N ATOM 547 NH2 ARG A 35 -13.849 -8.631 -20.632 1.00 1.00 N ATOM 0 H ARG A 35 -9.447 -8.710 -15.656 1.00 1.00 H new ATOM 0 HA ARG A 35 -8.310 -7.217 -16.791 1.00 1.00 H new ATOM 0 HB2 ARG A 35 -10.729 -5.402 -16.387 1.00 1.00 H new ATOM 0 HB3 ARG A 35 -9.445 -5.137 -17.550 1.00 1.00 H new ATOM 0 HG2 ARG A 35 -10.148 -6.880 -18.951 1.00 1.00 H new ATOM 0 HG3 ARG A 35 -10.890 -7.782 -17.645 1.00 1.00 H new ATOM 0 HD2 ARG A 35 -12.602 -5.779 -17.544 1.00 1.00 H new ATOM 0 HD3 ARG A 35 -11.994 -5.381 -19.138 1.00 1.00 H new ATOM 0 HE ARG A 35 -13.693 -7.646 -18.395 1.00 1.00 H new ATOM 0 HH11 ARG A 35 -11.509 -6.496 -20.941 1.00 1.00 H new ATOM 0 HH12 ARG A 35 -12.205 -7.599 -22.132 1.00 1.00 H new ATOM 0 HH21 ARG A 35 -14.506 -9.014 -19.952 1.00 1.00 H new ATOM 0 HH22 ARG A 35 -13.847 -8.978 -21.591 1.00 1.00 H new ATOM 561 N TYR A 36 -7.300 -5.082 -15.795 1.00 1.00 N ATOM 562 CA TYR A 36 -6.473 -4.083 -15.128 1.00 1.00 C ATOM 563 C TYR A 36 -7.051 -2.683 -15.403 1.00 1.00 C ATOM 564 O TYR A 36 -7.519 -1.998 -14.507 1.00 1.00 O ATOM 565 CB TYR A 36 -5.022 -4.275 -15.595 1.00 1.00 C ATOM 566 CG TYR A 36 -4.005 -3.362 -14.934 1.00 1.00 C ATOM 567 CD1 TYR A 36 -3.945 -1.998 -15.283 1.00 1.00 C ATOM 568 CD2 TYR A 36 -3.106 -3.881 -13.980 1.00 1.00 C ATOM 569 CE1 TYR A 36 -3.005 -1.149 -14.672 1.00 1.00 C ATOM 570 CE2 TYR A 36 -2.159 -3.035 -13.371 1.00 1.00 C ATOM 571 CZ TYR A 36 -2.109 -1.670 -13.714 1.00 1.00 C ATOM 572 OH TYR A 36 -1.166 -0.872 -13.147 1.00 1.00 O ATOM 0 H TYR A 36 -7.108 -5.154 -16.794 1.00 1.00 H new ATOM 0 HA TYR A 36 -6.475 -4.198 -14.044 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -4.732 -5.309 -15.411 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -4.980 -4.119 -16.673 1.00 1.00 H new ATOM 0 HD1 TYR A 36 -4.624 -1.603 -16.024 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -3.144 -4.928 -13.716 1.00 1.00 H new ATOM 0 HE1 TYR A 36 -2.969 -0.102 -14.935 1.00 1.00 H new ATOM 0 HE2 TYR A 36 -1.471 -3.433 -12.640 1.00 1.00 H new ATOM 0 HH TYR A 36 -0.636 -1.394 -12.509 1.00 1.00 H new HETATM 582 N NH2 A 37 -7.114 -2.231 -16.645 1.00 1.00 N TER 585 NH2 A 37