USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 483 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 MET CE :methyl 163:sc= -0.138 (180deg=-0.697) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 68:sc= 0.886 USER MOD Single : A 12 MET CE :methyl -131:sc= 0 (180deg=-0.162) USER MOD Single : A 14 LYS NZ :NH3+ -129:sc= -0.626 (180deg=-3.14!) USER MOD Single : A 16 ASN : amide:sc= -2.69! C(o=-2.7!,f=-4!) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot -43:sc= 0.648 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -104:sc= 1.22 USER MOD Single : A 38 TYR OH : rot -112:sc= 0.546 USER MOD Single : A 40 MET CE :methyl 166:sc= -0.0619 (180deg=-0.421) USER MOD Single : A 48 LYS NZ :NH3+ -165:sc= 0.36 (180deg=-0.355) USER MOD Single : A 49 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0204) USER MOD Single : A 51 MET CE :methyl -174:sc= -4.67! (180deg=-5.16!) USER MOD Single : A 54 LYS NZ :NH3+ -164:sc= -0.021 (180deg=-0.256) USER MOD Single : A 55 TYR OH : rot -166:sc= 0.864 USER MOD Single : A 57 SER OG : rot 180:sc= 0.0044 USER MOD Single : A 58 ASN : amide:sc= -0.461 X(o=-0.46,f=-0.46) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.408 -7.442 4.595 1.00 0.00 N ATOM 2 CA GLY A 1 -12.385 -6.744 5.898 1.00 0.00 C ATOM 3 C GLY A 1 -10.991 -6.685 6.472 1.00 0.00 C ATOM 4 O GLY A 1 -10.663 -7.412 7.408 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.382 -7.464 4.230 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.797 -6.939 3.921 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.062 -8.415 4.716 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.772 -5.732 5.776 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.046 -7.256 6.597 1.00 0.00 H new ATOM 10 N ALA A 2 -10.167 -5.826 5.905 1.00 0.00 N ATOM 11 CA ALA A 2 -8.787 -5.704 6.330 1.00 0.00 C ATOM 12 C ALA A 2 -8.610 -4.486 7.223 1.00 0.00 C ATOM 13 O ALA A 2 -8.465 -3.368 6.738 1.00 0.00 O ATOM 14 CB ALA A 2 -7.875 -5.615 5.118 1.00 0.00 C ATOM 0 H ALA A 2 -10.431 -5.199 5.145 1.00 0.00 H new ATOM 0 HA ALA A 2 -8.518 -6.590 6.905 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -6.840 -5.524 5.447 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -7.985 -6.515 4.513 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -8.145 -4.743 4.523 1.00 0.00 H new ATOM 20 N MET A 3 -8.631 -4.708 8.528 1.00 0.00 N ATOM 21 CA MET A 3 -8.464 -3.622 9.484 1.00 0.00 C ATOM 22 C MET A 3 -6.999 -3.484 9.861 1.00 0.00 C ATOM 23 O MET A 3 -6.361 -2.464 9.576 1.00 0.00 O ATOM 24 CB MET A 3 -9.306 -3.877 10.735 1.00 0.00 C ATOM 25 CG MET A 3 -10.800 -3.865 10.473 1.00 0.00 C ATOM 26 SD MET A 3 -11.761 -4.303 11.934 1.00 0.00 S ATOM 27 CE MET A 3 -11.199 -3.055 13.088 1.00 0.00 C ATOM 0 H MET A 3 -8.762 -5.628 8.950 1.00 0.00 H new ATOM 0 HA MET A 3 -8.802 -2.695 9.021 1.00 0.00 H new ATOM 0 HB2 MET A 3 -9.028 -4.841 11.160 1.00 0.00 H new ATOM 0 HB3 MET A 3 -9.070 -3.119 11.482 1.00 0.00 H new ATOM 0 HG2 MET A 3 -11.097 -2.874 10.130 1.00 0.00 H new ATOM 0 HG3 MET A 3 -11.030 -4.563 9.668 1.00 0.00 H new ATOM 0 HE1 MET A 3 -11.897 -2.991 13.923 1.00 0.00 H new ATOM 0 HE2 MET A 3 -10.210 -3.323 13.461 1.00 0.00 H new ATOM 0 HE3 MET A 3 -11.147 -2.090 12.584 1.00 0.00 H new ATOM 37 N GLU A 4 -6.467 -4.526 10.483 1.00 0.00 N ATOM 38 CA GLU A 4 -5.061 -4.563 10.840 1.00 0.00 C ATOM 39 C GLU A 4 -4.205 -4.547 9.581 1.00 0.00 C ATOM 40 O GLU A 4 -3.199 -3.846 9.516 1.00 0.00 O ATOM 41 CB GLU A 4 -4.765 -5.799 11.686 1.00 0.00 C ATOM 42 CG GLU A 4 -5.393 -5.746 13.064 1.00 0.00 C ATOM 43 CD GLU A 4 -5.530 -7.110 13.708 1.00 0.00 C ATOM 44 OE1 GLU A 4 -4.585 -7.550 14.404 1.00 0.00 O ATOM 45 OE2 GLU A 4 -6.589 -7.746 13.530 1.00 0.00 O ATOM 0 H GLU A 4 -6.992 -5.359 10.751 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.818 -3.681 11.432 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.127 -6.684 11.163 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -3.686 -5.910 11.790 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.789 -5.106 13.707 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.378 -5.285 12.990 1.00 0.00 H new ATOM 52 N ALA A 5 -4.643 -5.290 8.569 1.00 0.00 N ATOM 53 CA ALA A 5 -3.920 -5.394 7.307 1.00 0.00 C ATOM 54 C ALA A 5 -3.834 -4.048 6.594 1.00 0.00 C ATOM 55 O ALA A 5 -2.833 -3.754 5.948 1.00 0.00 O ATOM 56 CB ALA A 5 -4.574 -6.426 6.406 1.00 0.00 C ATOM 0 H ALA A 5 -5.505 -5.834 8.601 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.903 -5.714 7.535 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -4.023 -6.492 5.468 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -4.566 -7.397 6.900 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -5.603 -6.131 6.202 1.00 0.00 H new ATOM 62 N GLU A 6 -4.887 -3.242 6.703 1.00 0.00 N ATOM 63 CA GLU A 6 -4.870 -1.885 6.169 1.00 0.00 C ATOM 64 C GLU A 6 -3.743 -1.093 6.809 1.00 0.00 C ATOM 65 O GLU A 6 -2.924 -0.481 6.127 1.00 0.00 O ATOM 66 CB GLU A 6 -6.187 -1.182 6.465 1.00 0.00 C ATOM 67 CG GLU A 6 -6.245 0.249 5.959 1.00 0.00 C ATOM 68 CD GLU A 6 -7.424 1.017 6.516 1.00 0.00 C ATOM 69 OE1 GLU A 6 -7.405 1.360 7.718 1.00 0.00 O ATOM 70 OE2 GLU A 6 -8.371 1.299 5.755 1.00 0.00 O ATOM 0 H GLU A 6 -5.762 -3.506 7.156 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.722 -1.943 5.091 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -7.001 -1.750 6.014 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -6.355 -1.184 7.542 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -5.322 0.763 6.228 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.302 0.243 4.870 1.00 0.00 H new ATOM 77 N LYS A 7 -3.717 -1.128 8.131 1.00 0.00 N ATOM 78 CA LYS A 7 -2.715 -0.408 8.900 1.00 0.00 C ATOM 79 C LYS A 7 -1.315 -0.932 8.600 1.00 0.00 C ATOM 80 O LYS A 7 -0.369 -0.157 8.480 1.00 0.00 O ATOM 81 CB LYS A 7 -3.032 -0.506 10.384 1.00 0.00 C ATOM 82 CG LYS A 7 -4.354 0.151 10.745 1.00 0.00 C ATOM 83 CD LYS A 7 -4.601 0.127 12.236 1.00 0.00 C ATOM 84 CE LYS A 7 -3.495 0.850 12.980 1.00 0.00 C ATOM 85 NZ LYS A 7 -3.660 0.738 14.450 1.00 0.00 N ATOM 0 H LYS A 7 -4.384 -1.652 8.698 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.739 0.642 8.609 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.060 -1.556 10.677 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.230 -0.037 10.955 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.356 1.182 10.392 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.168 -0.363 10.233 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.560 0.595 12.457 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.663 -0.905 12.582 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.530 0.436 12.689 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.490 1.902 12.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.886 1.244 14.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.570 1.156 14.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.639 -0.264 14.726 1.00 0.00 H new ATOM 99 N GLU A 8 -1.194 -2.249 8.451 1.00 0.00 N ATOM 100 CA GLU A 8 0.074 -2.865 8.079 1.00 0.00 C ATOM 101 C GLU A 8 0.495 -2.397 6.697 1.00 0.00 C ATOM 102 O GLU A 8 1.669 -2.120 6.454 1.00 0.00 O ATOM 103 CB GLU A 8 -0.035 -4.391 8.104 1.00 0.00 C ATOM 104 CG GLU A 8 -0.390 -4.944 9.468 1.00 0.00 C ATOM 105 CD GLU A 8 -0.406 -6.456 9.502 1.00 0.00 C ATOM 106 OE1 GLU A 8 0.670 -7.051 9.721 1.00 0.00 O ATOM 107 OE2 GLU A 8 -1.491 -7.049 9.340 1.00 0.00 O ATOM 0 H GLU A 8 -1.960 -2.909 8.583 1.00 0.00 H new ATOM 0 HA GLU A 8 0.829 -2.562 8.805 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.790 -4.706 7.384 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.913 -4.821 7.781 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.327 -4.576 10.202 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.370 -4.568 9.764 1.00 0.00 H new ATOM 114 N PHE A 9 -0.484 -2.301 5.806 1.00 0.00 N ATOM 115 CA PHE A 9 -0.266 -1.803 4.455 1.00 0.00 C ATOM 116 C PHE A 9 0.251 -0.367 4.502 1.00 0.00 C ATOM 117 O PHE A 9 1.118 0.013 3.728 1.00 0.00 O ATOM 118 CB PHE A 9 -1.574 -1.886 3.652 1.00 0.00 C ATOM 119 CG PHE A 9 -1.440 -1.484 2.204 1.00 0.00 C ATOM 120 CD1 PHE A 9 -1.521 -0.153 1.817 1.00 0.00 C ATOM 121 CD2 PHE A 9 -1.250 -2.446 1.225 1.00 0.00 C ATOM 122 CE1 PHE A 9 -1.417 0.207 0.486 1.00 0.00 C ATOM 123 CE2 PHE A 9 -1.141 -2.090 -0.107 1.00 0.00 C ATOM 124 CZ PHE A 9 -1.228 -0.762 -0.477 1.00 0.00 C ATOM 0 H PHE A 9 -1.450 -2.566 6.000 1.00 0.00 H new ATOM 0 HA PHE A 9 0.484 -2.420 3.961 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.952 -2.907 3.700 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.319 -1.248 4.127 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.667 0.611 2.566 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.186 -3.487 1.506 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.484 1.246 0.201 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.988 -2.851 -0.858 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.148 -0.483 -1.517 1.00 0.00 H new ATOM 134 N ILE A 10 -0.259 0.422 5.431 1.00 0.00 N ATOM 135 CA ILE A 10 0.203 1.793 5.574 1.00 0.00 C ATOM 136 C ILE A 10 1.613 1.821 6.163 1.00 0.00 C ATOM 137 O ILE A 10 2.448 2.630 5.765 1.00 0.00 O ATOM 138 CB ILE A 10 -0.742 2.615 6.472 1.00 0.00 C ATOM 139 CG1 ILE A 10 -2.177 2.527 5.953 1.00 0.00 C ATOM 140 CG2 ILE A 10 -0.290 4.067 6.542 1.00 0.00 C ATOM 141 CD1 ILE A 10 -2.372 3.110 4.568 1.00 0.00 C ATOM 0 H ILE A 10 -0.985 0.142 6.091 1.00 0.00 H new ATOM 0 HA ILE A 10 0.213 2.240 4.580 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.709 2.198 7.479 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.484 1.481 5.942 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.836 3.045 6.650 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.971 4.630 7.181 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.718 4.115 6.955 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.293 4.498 5.541 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.417 3.008 4.274 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.099 4.165 4.576 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.741 2.577 3.857 1.00 0.00 H new ATOM 153 N THR A 11 1.876 0.907 7.085 1.00 0.00 N ATOM 154 CA THR A 11 3.188 0.801 7.720 1.00 0.00 C ATOM 155 C THR A 11 4.258 0.364 6.723 1.00 0.00 C ATOM 156 O THR A 11 5.369 0.894 6.715 1.00 0.00 O ATOM 157 CB THR A 11 3.152 -0.181 8.909 1.00 0.00 C ATOM 158 OG1 THR A 11 2.124 0.211 9.826 1.00 0.00 O ATOM 159 CG2 THR A 11 4.491 -0.217 9.632 1.00 0.00 C ATOM 0 H THR A 11 1.195 0.222 7.414 1.00 0.00 H new ATOM 0 HA THR A 11 3.445 1.794 8.090 1.00 0.00 H new ATOM 0 HB THR A 11 2.944 -1.178 8.522 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.247 0.086 9.407 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.436 -0.918 10.465 1.00 0.00 H new ATOM 0 HG22 THR A 11 5.270 -0.537 8.940 1.00 0.00 H new ATOM 0 HG23 THR A 11 4.728 0.778 10.009 1.00 0.00 H new ATOM 167 N MET A 12 3.906 -0.572 5.860 1.00 0.00 N ATOM 168 CA MET A 12 4.833 -1.077 4.866 1.00 0.00 C ATOM 169 C MET A 12 5.020 -0.030 3.792 1.00 0.00 C ATOM 170 O MET A 12 6.025 -0.015 3.096 1.00 0.00 O ATOM 171 CB MET A 12 4.331 -2.390 4.253 1.00 0.00 C ATOM 172 CG MET A 12 2.941 -2.283 3.667 1.00 0.00 C ATOM 173 SD MET A 12 2.341 -3.817 2.940 1.00 0.00 S ATOM 174 CE MET A 12 3.283 -3.845 1.424 1.00 0.00 C ATOM 0 H MET A 12 2.980 -0.999 5.829 1.00 0.00 H new ATOM 0 HA MET A 12 5.788 -1.286 5.347 1.00 0.00 H new ATOM 0 HB2 MET A 12 5.023 -2.707 3.473 1.00 0.00 H new ATOM 0 HB3 MET A 12 4.336 -3.166 5.019 1.00 0.00 H new ATOM 0 HG2 MET A 12 2.250 -1.967 4.449 1.00 0.00 H new ATOM 0 HG3 MET A 12 2.937 -1.504 2.905 1.00 0.00 H new ATOM 0 HE1 MET A 12 2.616 -4.041 0.585 1.00 0.00 H new ATOM 0 HE2 MET A 12 3.772 -2.881 1.281 1.00 0.00 H new ATOM 0 HE3 MET A 12 4.038 -4.630 1.479 1.00 0.00 H new ATOM 184 N LEU A 13 4.048 0.864 3.679 1.00 0.00 N ATOM 185 CA LEU A 13 4.150 1.956 2.738 1.00 0.00 C ATOM 186 C LEU A 13 5.205 2.956 3.199 1.00 0.00 C ATOM 187 O LEU A 13 5.961 3.489 2.388 1.00 0.00 O ATOM 188 CB LEU A 13 2.797 2.647 2.539 1.00 0.00 C ATOM 189 CG LEU A 13 1.824 1.947 1.574 1.00 0.00 C ATOM 190 CD1 LEU A 13 1.505 2.860 0.411 1.00 0.00 C ATOM 191 CD2 LEU A 13 2.391 0.632 1.052 1.00 0.00 C ATOM 0 H LEU A 13 3.187 0.850 4.226 1.00 0.00 H new ATOM 0 HA LEU A 13 4.456 1.546 1.776 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.311 2.740 3.510 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.977 3.658 2.174 1.00 0.00 H new ATOM 0 HG LEU A 13 0.914 1.722 2.130 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.816 2.357 -0.268 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.045 3.776 0.783 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.424 3.106 -0.121 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.673 0.170 0.374 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.322 0.823 0.519 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.584 -0.039 1.889 1.00 0.00 H new ATOM 203 N LYS A 14 5.276 3.184 4.509 1.00 0.00 N ATOM 204 CA LYS A 14 6.336 4.015 5.072 1.00 0.00 C ATOM 205 C LYS A 14 7.679 3.308 4.929 1.00 0.00 C ATOM 206 O LYS A 14 8.705 3.932 4.660 1.00 0.00 O ATOM 207 CB LYS A 14 6.086 4.336 6.548 1.00 0.00 C ATOM 208 CG LYS A 14 5.012 5.350 6.795 1.00 0.00 C ATOM 209 CD LYS A 14 3.836 4.666 7.435 1.00 0.00 C ATOM 210 CE LYS A 14 2.943 5.662 8.122 1.00 0.00 C ATOM 211 NZ LYS A 14 1.879 5.009 8.930 1.00 0.00 N ATOM 0 H LYS A 14 4.619 2.809 5.194 1.00 0.00 H new ATOM 0 HA LYS A 14 6.346 4.954 4.519 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.823 3.414 7.067 1.00 0.00 H new ATOM 0 HB3 LYS A 14 7.015 4.696 6.990 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.385 6.144 7.442 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.712 5.818 5.857 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.269 4.125 6.678 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.188 3.929 8.157 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.545 6.300 8.768 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.483 6.308 7.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.955 5.414 8.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.873 3.987 8.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.064 5.168 9.941 1.00 0.00 H new ATOM 225 N GLU A 15 7.653 1.993 5.108 1.00 0.00 N ATOM 226 CA GLU A 15 8.832 1.169 5.008 1.00 0.00 C ATOM 227 C GLU A 15 9.387 1.138 3.588 1.00 0.00 C ATOM 228 O GLU A 15 10.599 1.119 3.381 1.00 0.00 O ATOM 229 CB GLU A 15 8.486 -0.220 5.477 1.00 0.00 C ATOM 230 CG GLU A 15 8.387 -0.315 6.982 1.00 0.00 C ATOM 231 CD GLU A 15 9.620 0.217 7.679 1.00 0.00 C ATOM 232 OE1 GLU A 15 10.604 -0.543 7.813 1.00 0.00 O ATOM 233 OE2 GLU A 15 9.610 1.392 8.097 1.00 0.00 O ATOM 0 H GLU A 15 6.803 1.473 5.328 1.00 0.00 H new ATOM 0 HA GLU A 15 9.614 1.593 5.638 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.538 -0.524 5.034 1.00 0.00 H new ATOM 0 HB3 GLU A 15 9.243 -0.919 5.121 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.513 0.242 7.321 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.233 -1.356 7.268 1.00 0.00 H new ATOM 240 N ASN A 16 8.493 1.140 2.610 1.00 0.00 N ATOM 241 CA ASN A 16 8.888 1.094 1.208 1.00 0.00 C ATOM 242 C ASN A 16 9.103 2.498 0.653 1.00 0.00 C ATOM 243 O ASN A 16 9.275 2.675 -0.554 1.00 0.00 O ATOM 244 CB ASN A 16 7.841 0.349 0.375 1.00 0.00 C ATOM 245 CG ASN A 16 7.756 -1.132 0.718 1.00 0.00 C ATOM 246 OD1 ASN A 16 6.703 -1.750 0.581 1.00 0.00 O ATOM 247 ND2 ASN A 16 8.860 -1.717 1.168 1.00 0.00 N ATOM 0 H ASN A 16 7.485 1.173 2.762 1.00 0.00 H new ATOM 0 HA ASN A 16 9.832 0.553 1.145 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.865 0.809 0.531 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.080 0.459 -0.683 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.849 -2.708 1.411 1.00 0.00 H new ATOM 0 HD22 ASN A 16 9.719 -1.176 1.270 1.00 0.00 H new ATOM 254 N GLN A 17 9.109 3.486 1.550 1.00 0.00 N ATOM 255 CA GLN A 17 9.378 4.871 1.189 1.00 0.00 C ATOM 256 C GLN A 17 8.347 5.427 0.210 1.00 0.00 C ATOM 257 O GLN A 17 8.665 6.271 -0.625 1.00 0.00 O ATOM 258 CB GLN A 17 10.774 4.961 0.603 1.00 0.00 C ATOM 259 CG GLN A 17 11.865 4.972 1.650 1.00 0.00 C ATOM 260 CD GLN A 17 13.213 4.595 1.073 1.00 0.00 C ATOM 261 OE1 GLN A 17 13.590 3.424 1.061 1.00 0.00 O ATOM 262 NE2 GLN A 17 13.940 5.580 0.579 1.00 0.00 N ATOM 0 H GLN A 17 8.927 3.345 2.544 1.00 0.00 H new ATOM 0 HA GLN A 17 9.308 5.480 2.090 1.00 0.00 H new ATOM 0 HB2 GLN A 17 10.933 4.117 -0.068 1.00 0.00 H new ATOM 0 HB3 GLN A 17 10.850 5.866 0.001 1.00 0.00 H new ATOM 0 HG2 GLN A 17 11.927 5.964 2.097 1.00 0.00 H new ATOM 0 HG3 GLN A 17 11.606 4.278 2.449 1.00 0.00 H new ATOM 0 HE21 GLN A 17 13.589 6.537 0.609 1.00 0.00 H new ATOM 0 HE22 GLN A 17 14.852 5.384 0.167 1.00 0.00 H new ATOM 271 N VAL A 18 7.115 4.953 0.311 1.00 0.00 N ATOM 272 CA VAL A 18 6.061 5.376 -0.598 1.00 0.00 C ATOM 273 C VAL A 18 5.567 6.778 -0.244 1.00 0.00 C ATOM 274 O VAL A 18 5.442 7.123 0.935 1.00 0.00 O ATOM 275 CB VAL A 18 4.869 4.393 -0.581 1.00 0.00 C ATOM 276 CG1 VAL A 18 3.831 4.784 -1.622 1.00 0.00 C ATOM 277 CG2 VAL A 18 5.347 2.967 -0.807 1.00 0.00 C ATOM 0 H VAL A 18 6.820 4.275 1.014 1.00 0.00 H new ATOM 0 HA VAL A 18 6.489 5.387 -1.600 1.00 0.00 H new ATOM 0 HB VAL A 18 4.399 4.445 0.401 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.001 4.078 -1.592 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.462 5.787 -1.409 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.285 4.768 -2.613 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.493 2.290 -0.791 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.846 2.899 -1.774 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.045 2.688 -0.018 1.00 0.00 H new ATOM 287 N ASP A 19 5.319 7.584 -1.270 1.00 0.00 N ATOM 288 CA ASP A 19 4.756 8.918 -1.102 1.00 0.00 C ATOM 289 C ASP A 19 4.060 9.355 -2.383 1.00 0.00 C ATOM 290 O ASP A 19 3.738 8.525 -3.231 1.00 0.00 O ATOM 291 CB ASP A 19 5.830 9.942 -0.714 1.00 0.00 C ATOM 292 CG ASP A 19 6.868 10.168 -1.796 1.00 0.00 C ATOM 293 OD1 ASP A 19 6.663 11.062 -2.645 1.00 0.00 O ATOM 294 OD2 ASP A 19 7.902 9.468 -1.790 1.00 0.00 O ATOM 0 H ASP A 19 5.502 7.331 -2.241 1.00 0.00 H new ATOM 0 HA ASP A 19 4.030 8.872 -0.290 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.348 10.891 -0.480 1.00 0.00 H new ATOM 0 HB3 ASP A 19 6.330 9.606 0.194 1.00 0.00 H new ATOM 299 N SER A 20 3.845 10.654 -2.526 1.00 0.00 N ATOM 300 CA SER A 20 3.112 11.196 -3.661 1.00 0.00 C ATOM 301 C SER A 20 3.778 10.876 -5.006 1.00 0.00 C ATOM 302 O SER A 20 3.094 10.712 -6.015 1.00 0.00 O ATOM 303 CB SER A 20 2.952 12.697 -3.494 1.00 0.00 C ATOM 304 OG SER A 20 2.197 13.006 -2.331 1.00 0.00 O ATOM 0 H SER A 20 4.171 11.358 -1.864 1.00 0.00 H new ATOM 0 HA SER A 20 2.133 10.717 -3.676 1.00 0.00 H new ATOM 0 HB2 SER A 20 3.934 13.165 -3.428 1.00 0.00 H new ATOM 0 HB3 SER A 20 2.459 13.113 -4.372 1.00 0.00 H new ATOM 0 HG SER A 20 2.110 13.978 -2.246 1.00 0.00 H new ATOM 310 N THR A 21 5.105 10.755 -5.022 1.00 0.00 N ATOM 311 CA THR A 21 5.828 10.539 -6.275 1.00 0.00 C ATOM 312 C THR A 21 5.798 9.066 -6.708 1.00 0.00 C ATOM 313 O THR A 21 6.511 8.660 -7.630 1.00 0.00 O ATOM 314 CB THR A 21 7.295 11.023 -6.172 1.00 0.00 C ATOM 315 OG1 THR A 21 7.902 11.030 -7.470 1.00 0.00 O ATOM 316 CG2 THR A 21 8.108 10.133 -5.243 1.00 0.00 C ATOM 0 H THR A 21 5.696 10.802 -4.192 1.00 0.00 H new ATOM 0 HA THR A 21 5.315 11.130 -7.034 1.00 0.00 H new ATOM 0 HB THR A 21 7.283 12.033 -5.762 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.660 10.210 -7.949 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.133 10.500 -5.193 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.667 10.149 -4.246 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.106 9.112 -5.624 1.00 0.00 H new ATOM 324 N TRP A 22 4.965 8.273 -6.056 1.00 0.00 N ATOM 325 CA TRP A 22 4.848 6.859 -6.379 1.00 0.00 C ATOM 326 C TRP A 22 3.677 6.594 -7.318 1.00 0.00 C ATOM 327 O TRP A 22 2.601 7.176 -7.176 1.00 0.00 O ATOM 328 CB TRP A 22 4.665 6.042 -5.105 1.00 0.00 C ATOM 329 CG TRP A 22 5.942 5.531 -4.517 1.00 0.00 C ATOM 330 CD1 TRP A 22 6.985 6.257 -4.022 1.00 0.00 C ATOM 331 CD2 TRP A 22 6.291 4.161 -4.347 1.00 0.00 C ATOM 332 NE1 TRP A 22 7.966 5.410 -3.559 1.00 0.00 N ATOM 333 CE2 TRP A 22 7.554 4.115 -3.747 1.00 0.00 C ATOM 334 CE3 TRP A 22 5.648 2.966 -4.646 1.00 0.00 C ATOM 335 CZ2 TRP A 22 8.178 2.905 -3.447 1.00 0.00 C ATOM 336 CZ3 TRP A 22 6.261 1.785 -4.346 1.00 0.00 C ATOM 337 CH2 TRP A 22 7.508 1.758 -3.751 1.00 0.00 C ATOM 0 H TRP A 22 4.358 8.584 -5.298 1.00 0.00 H new ATOM 0 HA TRP A 22 5.768 6.561 -6.882 1.00 0.00 H new ATOM 0 HB2 TRP A 22 4.156 6.657 -4.362 1.00 0.00 H new ATOM 0 HB3 TRP A 22 4.012 5.196 -5.320 1.00 0.00 H new ATOM 0 HD1 TRP A 22 7.034 7.336 -3.997 1.00 0.00 H new ATOM 0 HE1 TRP A 22 8.853 5.697 -3.145 1.00 0.00 H new ATOM 0 HE3 TRP A 22 4.673 2.972 -5.111 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 9.156 2.878 -2.990 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 5.763 0.855 -4.577 1.00 0.00 H new ATOM 0 HH2 TRP A 22 7.962 0.805 -3.522 1.00 0.00 H new ATOM 348 N SER A 23 3.909 5.718 -8.284 1.00 0.00 N ATOM 349 CA SER A 23 2.853 5.225 -9.156 1.00 0.00 C ATOM 350 C SER A 23 2.364 3.880 -8.616 1.00 0.00 C ATOM 351 O SER A 23 3.120 3.177 -7.941 1.00 0.00 O ATOM 352 CB SER A 23 3.404 5.053 -10.568 1.00 0.00 C ATOM 353 OG SER A 23 4.361 6.057 -10.867 1.00 0.00 O ATOM 0 H SER A 23 4.831 5.330 -8.485 1.00 0.00 H new ATOM 0 HA SER A 23 2.024 5.932 -9.185 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.862 4.069 -10.666 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.587 5.098 -11.289 1.00 0.00 H new ATOM 0 HG SER A 23 4.701 5.925 -11.777 1.00 0.00 H new ATOM 359 N PHE A 24 1.123 3.493 -8.911 1.00 0.00 N ATOM 360 CA PHE A 24 0.585 2.264 -8.329 1.00 0.00 C ATOM 361 C PHE A 24 0.969 1.057 -9.186 1.00 0.00 C ATOM 362 O PHE A 24 0.551 -0.078 -8.947 1.00 0.00 O ATOM 363 CB PHE A 24 -0.936 2.421 -8.275 1.00 0.00 C ATOM 364 CG PHE A 24 -1.683 1.339 -7.548 1.00 0.00 C ATOM 365 CD1 PHE A 24 -1.738 1.326 -6.167 1.00 0.00 C ATOM 366 CD2 PHE A 24 -2.346 0.345 -8.253 1.00 0.00 C ATOM 367 CE1 PHE A 24 -2.436 0.341 -5.498 1.00 0.00 C ATOM 368 CE2 PHE A 24 -3.048 -0.640 -7.589 1.00 0.00 C ATOM 369 CZ PHE A 24 -3.093 -0.642 -6.211 1.00 0.00 C ATOM 0 H PHE A 24 0.487 3.995 -9.531 1.00 0.00 H new ATOM 0 HA PHE A 24 0.991 2.098 -7.331 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.167 3.376 -7.802 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.313 2.472 -9.296 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.229 2.095 -5.605 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.312 0.342 -9.332 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.468 0.339 -4.418 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -3.561 -1.408 -8.148 1.00 0.00 H new ATOM 0 HZ PHE A 24 -3.642 -1.412 -5.690 1.00 0.00 H new ATOM 379 N SER A 25 1.925 1.293 -10.055 1.00 0.00 N ATOM 380 CA SER A 25 2.595 0.235 -10.778 1.00 0.00 C ATOM 381 C SER A 25 3.831 -0.140 -9.996 1.00 0.00 C ATOM 382 O SER A 25 4.236 -1.293 -9.942 1.00 0.00 O ATOM 383 CB SER A 25 2.958 0.698 -12.188 1.00 0.00 C ATOM 384 OG SER A 25 1.812 1.191 -12.864 1.00 0.00 O ATOM 0 H SER A 25 2.262 2.229 -10.282 1.00 0.00 H new ATOM 0 HA SER A 25 1.942 -0.631 -10.883 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.719 1.477 -12.136 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.389 -0.131 -12.749 1.00 0.00 H new ATOM 0 HG SER A 25 2.064 1.484 -13.764 1.00 0.00 H new ATOM 390 N ARG A 26 4.394 0.874 -9.358 1.00 0.00 N ATOM 391 CA ARG A 26 5.544 0.713 -8.497 1.00 0.00 C ATOM 392 C ARG A 26 5.135 -0.028 -7.239 1.00 0.00 C ATOM 393 O ARG A 26 5.882 -0.843 -6.715 1.00 0.00 O ATOM 394 CB ARG A 26 6.114 2.070 -8.153 1.00 0.00 C ATOM 395 CG ARG A 26 7.489 2.007 -7.576 1.00 0.00 C ATOM 396 CD ARG A 26 7.958 3.400 -7.299 1.00 0.00 C ATOM 397 NE ARG A 26 9.245 3.416 -6.634 1.00 0.00 N ATOM 398 CZ ARG A 26 9.927 4.529 -6.363 1.00 0.00 C ATOM 399 NH1 ARG A 26 9.455 5.710 -6.760 1.00 0.00 N ATOM 400 NH2 ARG A 26 11.084 4.460 -5.713 1.00 0.00 N ATOM 0 H ARG A 26 4.060 1.835 -9.427 1.00 0.00 H new ATOM 0 HA ARG A 26 6.311 0.133 -9.011 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.133 2.686 -9.052 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.452 2.564 -7.442 1.00 0.00 H new ATOM 0 HG2 ARG A 26 7.487 1.420 -6.658 1.00 0.00 H new ATOM 0 HG3 ARG A 26 8.168 1.511 -8.270 1.00 0.00 H new ATOM 0 HD2 ARG A 26 8.027 3.953 -8.236 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.223 3.914 -6.679 1.00 0.00 H new ATOM 0 HE ARG A 26 9.653 2.523 -6.357 1.00 0.00 H new ATOM 0 HH11 ARG A 26 8.573 5.761 -7.270 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.975 6.563 -6.554 1.00 0.00 H new ATOM 0 HH21 ARG A 26 11.452 3.555 -5.421 1.00 0.00 H new ATOM 0 HH22 ARG A 26 11.605 5.313 -5.506 1.00 0.00 H new ATOM 414 N ILE A 27 3.934 0.261 -6.765 1.00 0.00 N ATOM 415 CA ILE A 27 3.358 -0.472 -5.650 1.00 0.00 C ATOM 416 C ILE A 27 3.205 -1.945 -6.010 1.00 0.00 C ATOM 417 O ILE A 27 3.726 -2.810 -5.316 1.00 0.00 O ATOM 418 CB ILE A 27 1.994 0.119 -5.234 1.00 0.00 C ATOM 419 CG1 ILE A 27 2.217 1.461 -4.539 1.00 0.00 C ATOM 420 CG2 ILE A 27 1.224 -0.839 -4.333 1.00 0.00 C ATOM 421 CD1 ILE A 27 0.953 2.095 -4.016 1.00 0.00 C ATOM 0 H ILE A 27 3.338 1.000 -7.137 1.00 0.00 H new ATOM 0 HA ILE A 27 4.037 -0.380 -4.802 1.00 0.00 H new ATOM 0 HB ILE A 27 1.390 0.272 -6.128 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.911 1.319 -3.710 1.00 0.00 H new ATOM 0 HG13 ILE A 27 2.693 2.147 -5.239 1.00 0.00 H new ATOM 0 HG21 ILE A 27 0.269 -0.392 -4.059 1.00 0.00 H new ATOM 0 HG22 ILE A 27 1.048 -1.775 -4.863 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.804 -1.036 -3.432 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.193 3.044 -3.536 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.265 2.270 -4.843 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.486 1.430 -3.290 1.00 0.00 H new ATOM 433 N ILE A 28 2.520 -2.242 -7.108 1.00 0.00 N ATOM 434 CA ILE A 28 2.355 -3.634 -7.511 1.00 0.00 C ATOM 435 C ILE A 28 3.711 -4.300 -7.803 1.00 0.00 C ATOM 436 O ILE A 28 3.922 -5.464 -7.462 1.00 0.00 O ATOM 437 CB ILE A 28 1.428 -3.753 -8.741 1.00 0.00 C ATOM 438 CG1 ILE A 28 0.048 -3.179 -8.407 1.00 0.00 C ATOM 439 CG2 ILE A 28 1.306 -5.204 -9.189 1.00 0.00 C ATOM 440 CD1 ILE A 28 -0.927 -3.216 -9.565 1.00 0.00 C ATOM 0 H ILE A 28 2.079 -1.557 -7.722 1.00 0.00 H new ATOM 0 HA ILE A 28 1.891 -4.157 -6.675 1.00 0.00 H new ATOM 0 HB ILE A 28 1.862 -3.182 -9.562 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -0.374 -3.737 -7.571 1.00 0.00 H new ATOM 0 HG13 ILE A 28 0.165 -2.147 -8.076 1.00 0.00 H new ATOM 0 HG21 ILE A 28 0.648 -5.263 -10.056 1.00 0.00 H new ATOM 0 HG22 ILE A 28 2.291 -5.587 -9.454 1.00 0.00 H new ATOM 0 HG23 ILE A 28 0.891 -5.802 -8.378 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -1.881 -2.793 -9.251 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -0.528 -2.634 -10.396 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -1.075 -4.248 -9.883 1.00 0.00 H new ATOM 452 N SER A 29 4.640 -3.552 -8.391 1.00 0.00 N ATOM 453 CA SER A 29 5.909 -4.128 -8.828 1.00 0.00 C ATOM 454 C SER A 29 6.900 -4.311 -7.675 1.00 0.00 C ATOM 455 O SER A 29 7.566 -5.340 -7.586 1.00 0.00 O ATOM 456 CB SER A 29 6.543 -3.231 -9.897 1.00 0.00 C ATOM 457 OG SER A 29 7.703 -3.824 -10.449 1.00 0.00 O ATOM 0 H SER A 29 4.540 -2.554 -8.575 1.00 0.00 H new ATOM 0 HA SER A 29 5.689 -5.115 -9.235 1.00 0.00 H new ATOM 0 HB2 SER A 29 5.819 -3.039 -10.689 1.00 0.00 H new ATOM 0 HB3 SER A 29 6.799 -2.266 -9.459 1.00 0.00 H new ATOM 0 HG SER A 29 8.083 -3.229 -11.128 1.00 0.00 H new ATOM 463 N GLU A 30 6.977 -3.341 -6.774 1.00 0.00 N ATOM 464 CA GLU A 30 7.963 -3.394 -5.707 1.00 0.00 C ATOM 465 C GLU A 30 7.356 -3.881 -4.398 1.00 0.00 C ATOM 466 O GLU A 30 8.000 -4.594 -3.643 1.00 0.00 O ATOM 467 CB GLU A 30 8.598 -2.015 -5.494 1.00 0.00 C ATOM 468 CG GLU A 30 9.217 -1.422 -6.747 1.00 0.00 C ATOM 469 CD GLU A 30 10.330 -0.441 -6.429 1.00 0.00 C ATOM 470 OE1 GLU A 30 10.045 0.764 -6.249 1.00 0.00 O ATOM 471 OE2 GLU A 30 11.496 -0.872 -6.333 1.00 0.00 O ATOM 0 H GLU A 30 6.375 -2.517 -6.761 1.00 0.00 H new ATOM 0 HA GLU A 30 8.729 -4.106 -6.013 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.838 -1.330 -5.117 1.00 0.00 H new ATOM 0 HB3 GLU A 30 9.366 -2.094 -4.724 1.00 0.00 H new ATOM 0 HG2 GLU A 30 9.610 -2.225 -7.371 1.00 0.00 H new ATOM 0 HG3 GLU A 30 8.445 -0.917 -7.327 1.00 0.00 H new ATOM 478 N LEU A 31 6.108 -3.541 -4.146 1.00 0.00 N ATOM 479 CA LEU A 31 5.480 -3.894 -2.878 1.00 0.00 C ATOM 480 C LEU A 31 4.932 -5.303 -2.963 1.00 0.00 C ATOM 481 O LEU A 31 4.770 -5.986 -1.955 1.00 0.00 O ATOM 482 CB LEU A 31 4.367 -2.897 -2.512 1.00 0.00 C ATOM 483 CG LEU A 31 4.834 -1.514 -2.032 1.00 0.00 C ATOM 484 CD1 LEU A 31 5.910 -0.952 -2.925 1.00 0.00 C ATOM 485 CD2 LEU A 31 3.660 -0.557 -1.941 1.00 0.00 C ATOM 0 H LEU A 31 5.509 -3.026 -4.792 1.00 0.00 H new ATOM 0 HA LEU A 31 6.231 -3.848 -2.089 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.728 -2.760 -3.384 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.750 -3.342 -1.731 1.00 0.00 H new ATOM 0 HG LEU A 31 5.262 -1.636 -1.037 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.216 0.027 -2.555 1.00 0.00 H new ATOM 0 HD12 LEU A 31 6.769 -1.624 -2.927 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.525 -0.852 -3.940 1.00 0.00 H new ATOM 0 HD21 LEU A 31 4.010 0.417 -1.599 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.199 -0.453 -2.923 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.927 -0.947 -1.235 1.00 0.00 H new ATOM 497 N GLY A 32 4.672 -5.736 -4.187 1.00 0.00 N ATOM 498 CA GLY A 32 4.260 -7.100 -4.420 1.00 0.00 C ATOM 499 C GLY A 32 5.436 -8.063 -4.333 1.00 0.00 C ATOM 500 O GLY A 32 5.255 -9.278 -4.259 1.00 0.00 O ATOM 0 H GLY A 32 4.740 -5.161 -5.027 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.503 -7.382 -3.688 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.797 -7.178 -5.404 1.00 0.00 H new ATOM 504 N THR A 33 6.650 -7.514 -4.341 1.00 0.00 N ATOM 505 CA THR A 33 7.856 -8.330 -4.334 1.00 0.00 C ATOM 506 C THR A 33 8.671 -8.155 -3.050 1.00 0.00 C ATOM 507 O THR A 33 9.104 -9.142 -2.455 1.00 0.00 O ATOM 508 CB THR A 33 8.739 -8.021 -5.552 1.00 0.00 C ATOM 509 OG1 THR A 33 8.948 -6.606 -5.672 1.00 0.00 O ATOM 510 CG2 THR A 33 8.112 -8.553 -6.831 1.00 0.00 C ATOM 0 H THR A 33 6.821 -6.508 -4.352 1.00 0.00 H new ATOM 0 HA THR A 33 7.525 -9.368 -4.382 1.00 0.00 H new ATOM 0 HB THR A 33 9.698 -8.516 -5.402 1.00 0.00 H new ATOM 0 HG1 THR A 33 8.395 -6.254 -6.400 1.00 0.00 H new ATOM 0 HG21 THR A 33 8.758 -8.320 -7.677 1.00 0.00 H new ATOM 0 HG22 THR A 33 7.990 -9.633 -6.754 1.00 0.00 H new ATOM 0 HG23 THR A 33 7.138 -8.087 -6.980 1.00 0.00 H new ATOM 518 N ARG A 34 8.870 -6.905 -2.622 1.00 0.00 N ATOM 519 CA ARG A 34 9.675 -6.610 -1.434 1.00 0.00 C ATOM 520 C ARG A 34 9.162 -7.333 -0.196 1.00 0.00 C ATOM 521 O ARG A 34 9.943 -7.911 0.564 1.00 0.00 O ATOM 522 CB ARG A 34 9.723 -5.116 -1.155 1.00 0.00 C ATOM 523 CG ARG A 34 10.582 -4.331 -2.132 1.00 0.00 C ATOM 524 CD ARG A 34 10.748 -2.902 -1.659 1.00 0.00 C ATOM 525 NE ARG A 34 11.293 -2.021 -2.695 1.00 0.00 N ATOM 526 CZ ARG A 34 12.596 -1.879 -2.949 1.00 0.00 C ATOM 527 NH1 ARG A 34 13.500 -2.428 -2.152 1.00 0.00 N ATOM 528 NH2 ARG A 34 12.997 -1.150 -3.980 1.00 0.00 N ATOM 0 H ARG A 34 8.484 -6.080 -3.082 1.00 0.00 H new ATOM 0 HA ARG A 34 10.680 -6.970 -1.652 1.00 0.00 H new ATOM 0 HB2 ARG A 34 8.708 -4.720 -1.180 1.00 0.00 H new ATOM 0 HB3 ARG A 34 10.102 -4.958 -0.145 1.00 0.00 H new ATOM 0 HG2 ARG A 34 11.559 -4.805 -2.229 1.00 0.00 H new ATOM 0 HG3 ARG A 34 10.123 -4.343 -3.120 1.00 0.00 H new ATOM 0 HD2 ARG A 34 9.782 -2.517 -1.333 1.00 0.00 H new ATOM 0 HD3 ARG A 34 11.407 -2.886 -0.791 1.00 0.00 H new ATOM 0 HE ARG A 34 10.635 -1.482 -3.258 1.00 0.00 H new ATOM 0 HH11 ARG A 34 13.203 -2.964 -1.337 1.00 0.00 H new ATOM 0 HH12 ARG A 34 14.493 -2.315 -2.353 1.00 0.00 H new ATOM 0 HH21 ARG A 34 12.310 -0.696 -4.582 1.00 0.00 H new ATOM 0 HH22 ARG A 34 13.993 -1.043 -4.172 1.00 0.00 H new ATOM 542 N ASP A 35 7.852 -7.315 0.005 1.00 0.00 N ATOM 543 CA ASP A 35 7.272 -7.858 1.223 1.00 0.00 C ATOM 544 C ASP A 35 5.912 -8.494 0.947 1.00 0.00 C ATOM 545 O ASP A 35 5.052 -7.891 0.303 1.00 0.00 O ATOM 546 CB ASP A 35 7.136 -6.746 2.262 1.00 0.00 C ATOM 547 CG ASP A 35 6.884 -7.269 3.659 1.00 0.00 C ATOM 548 OD1 ASP A 35 5.788 -7.805 3.915 1.00 0.00 O ATOM 549 OD2 ASP A 35 7.779 -7.124 4.518 1.00 0.00 O ATOM 0 H ASP A 35 7.175 -6.933 -0.655 1.00 0.00 H new ATOM 0 HA ASP A 35 7.932 -8.636 1.607 1.00 0.00 H new ATOM 0 HB2 ASP A 35 8.045 -6.145 2.264 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.318 -6.086 1.974 1.00 0.00 H new ATOM 554 N PRO A 36 5.714 -9.729 1.430 1.00 0.00 N ATOM 555 CA PRO A 36 4.472 -10.490 1.233 1.00 0.00 C ATOM 556 C PRO A 36 3.249 -9.859 1.905 1.00 0.00 C ATOM 557 O PRO A 36 2.137 -10.354 1.745 1.00 0.00 O ATOM 558 CB PRO A 36 4.774 -11.854 1.868 1.00 0.00 C ATOM 559 CG PRO A 36 6.257 -11.915 1.984 1.00 0.00 C ATOM 560 CD PRO A 36 6.713 -10.504 2.173 1.00 0.00 C ATOM 0 HA PRO A 36 4.211 -10.534 0.176 1.00 0.00 H new ATOM 0 HB2 PRO A 36 4.299 -11.947 2.845 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.394 -12.668 1.250 1.00 0.00 H new ATOM 0 HG2 PRO A 36 6.557 -12.538 2.826 1.00 0.00 H new ATOM 0 HG3 PRO A 36 6.701 -12.352 1.090 1.00 0.00 H new ATOM 0 HD2 PRO A 36 6.737 -10.226 3.227 1.00 0.00 H new ATOM 0 HD3 PRO A 36 7.718 -10.349 1.780 1.00 0.00 H new ATOM 568 N ARG A 37 3.446 -8.781 2.660 1.00 0.00 N ATOM 569 CA ARG A 37 2.340 -8.057 3.274 1.00 0.00 C ATOM 570 C ARG A 37 1.297 -7.612 2.258 1.00 0.00 C ATOM 571 O ARG A 37 0.117 -7.501 2.590 1.00 0.00 O ATOM 572 CB ARG A 37 2.858 -6.864 4.038 1.00 0.00 C ATOM 573 CG ARG A 37 3.061 -7.178 5.492 1.00 0.00 C ATOM 574 CD ARG A 37 3.705 -6.028 6.222 1.00 0.00 C ATOM 575 NE ARG A 37 5.152 -6.036 6.053 1.00 0.00 N ATOM 576 CZ ARG A 37 6.007 -5.533 6.935 1.00 0.00 C ATOM 577 NH1 ARG A 37 5.566 -5.003 8.069 1.00 0.00 N ATOM 578 NH2 ARG A 37 7.307 -5.595 6.698 1.00 0.00 N ATOM 0 H ARG A 37 4.366 -8.390 2.861 1.00 0.00 H new ATOM 0 HA ARG A 37 1.849 -8.748 3.959 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.801 -6.535 3.602 1.00 0.00 H new ATOM 0 HB3 ARG A 37 2.156 -6.036 3.940 1.00 0.00 H new ATOM 0 HG2 ARG A 37 2.101 -7.410 5.952 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.684 -8.067 5.590 1.00 0.00 H new ATOM 0 HD2 ARG A 37 3.299 -5.087 5.852 1.00 0.00 H new ATOM 0 HD3 ARG A 37 3.460 -6.085 7.283 1.00 0.00 H new ATOM 0 HE ARG A 37 5.532 -6.454 5.204 1.00 0.00 H new ATOM 0 HH11 ARG A 37 4.566 -4.981 8.266 1.00 0.00 H new ATOM 0 HH12 ARG A 37 6.228 -4.618 8.743 1.00 0.00 H new ATOM 0 HH21 ARG A 37 7.649 -6.028 5.840 1.00 0.00 H new ATOM 0 HH22 ARG A 37 7.967 -5.210 7.373 1.00 0.00 H new ATOM 592 N TYR A 38 1.718 -7.378 1.015 1.00 0.00 N ATOM 593 CA TYR A 38 0.785 -6.981 -0.029 1.00 0.00 C ATOM 594 C TYR A 38 -0.147 -8.145 -0.373 1.00 0.00 C ATOM 595 O TYR A 38 -1.238 -7.947 -0.917 1.00 0.00 O ATOM 596 CB TYR A 38 1.545 -6.508 -1.279 1.00 0.00 C ATOM 597 CG TYR A 38 0.649 -5.956 -2.368 1.00 0.00 C ATOM 598 CD1 TYR A 38 0.203 -4.640 -2.331 1.00 0.00 C ATOM 599 CD2 TYR A 38 0.240 -6.754 -3.425 1.00 0.00 C ATOM 600 CE1 TYR A 38 -0.627 -4.138 -3.317 1.00 0.00 C ATOM 601 CE2 TYR A 38 -0.584 -6.261 -4.417 1.00 0.00 C ATOM 602 CZ TYR A 38 -1.018 -4.955 -4.358 1.00 0.00 C ATOM 603 OH TYR A 38 -1.858 -4.471 -5.333 1.00 0.00 O ATOM 0 H TYR A 38 2.689 -7.456 0.713 1.00 0.00 H new ATOM 0 HA TYR A 38 0.182 -6.150 0.338 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.262 -5.740 -0.988 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.118 -7.343 -1.682 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.510 -3.998 -1.518 1.00 0.00 H new ATOM 0 HD2 TYR A 38 0.572 -7.781 -3.473 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -0.967 -3.114 -3.272 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -0.887 -6.897 -5.236 1.00 0.00 H new ATOM 0 HH TYR A 38 -2.727 -4.920 -5.269 1.00 0.00 H new ATOM 613 N TRP A 39 0.285 -9.352 -0.025 1.00 0.00 N ATOM 614 CA TRP A 39 -0.461 -10.564 -0.336 1.00 0.00 C ATOM 615 C TRP A 39 -1.110 -11.148 0.912 1.00 0.00 C ATOM 616 O TRP A 39 -2.066 -11.921 0.819 1.00 0.00 O ATOM 617 CB TRP A 39 0.467 -11.593 -0.973 1.00 0.00 C ATOM 618 CG TRP A 39 1.228 -11.041 -2.133 1.00 0.00 C ATOM 619 CD1 TRP A 39 2.581 -10.882 -2.228 1.00 0.00 C ATOM 620 CD2 TRP A 39 0.674 -10.539 -3.354 1.00 0.00 C ATOM 621 NE1 TRP A 39 2.901 -10.326 -3.443 1.00 0.00 N ATOM 622 CE2 TRP A 39 1.749 -10.104 -4.150 1.00 0.00 C ATOM 623 CE3 TRP A 39 -0.629 -10.420 -3.853 1.00 0.00 C ATOM 624 CZ2 TRP A 39 1.564 -9.560 -5.417 1.00 0.00 C ATOM 625 CZ3 TRP A 39 -0.809 -9.877 -5.111 1.00 0.00 C ATOM 626 CH2 TRP A 39 0.284 -9.454 -5.881 1.00 0.00 C ATOM 0 H TRP A 39 1.157 -9.517 0.478 1.00 0.00 H new ATOM 0 HA TRP A 39 -1.254 -10.306 -1.038 1.00 0.00 H new ATOM 0 HB2 TRP A 39 1.169 -11.957 -0.223 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -0.120 -12.450 -1.303 1.00 0.00 H new ATOM 0 HD1 TRP A 39 3.293 -11.153 -1.462 1.00 0.00 H new ATOM 0 HE1 TRP A 39 3.845 -10.113 -3.766 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -1.476 -10.746 -3.267 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 2.403 -9.233 -6.013 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -1.808 -9.777 -5.508 1.00 0.00 H new ATOM 0 HH2 TRP A 39 0.110 -9.036 -6.861 1.00 0.00 H new ATOM 637 N MET A 40 -0.573 -10.797 2.078 1.00 0.00 N ATOM 638 CA MET A 40 -1.173 -11.187 3.350 1.00 0.00 C ATOM 639 C MET A 40 -2.597 -10.661 3.417 1.00 0.00 C ATOM 640 O MET A 40 -3.519 -11.356 3.845 1.00 0.00 O ATOM 641 CB MET A 40 -0.346 -10.651 4.523 1.00 0.00 C ATOM 642 CG MET A 40 1.014 -11.319 4.663 1.00 0.00 C ATOM 643 SD MET A 40 2.082 -10.490 5.859 1.00 0.00 S ATOM 644 CE MET A 40 1.083 -10.599 7.342 1.00 0.00 C ATOM 0 H MET A 40 0.278 -10.242 2.168 1.00 0.00 H new ATOM 0 HA MET A 40 -1.189 -12.275 3.420 1.00 0.00 H new ATOM 0 HB2 MET A 40 -0.203 -9.578 4.396 1.00 0.00 H new ATOM 0 HB3 MET A 40 -0.907 -10.791 5.447 1.00 0.00 H new ATOM 0 HG2 MET A 40 0.874 -12.357 4.966 1.00 0.00 H new ATOM 0 HG3 MET A 40 1.508 -11.334 3.691 1.00 0.00 H new ATOM 0 HE1 MET A 40 1.695 -10.361 8.212 1.00 0.00 H new ATOM 0 HE2 MET A 40 0.256 -9.892 7.276 1.00 0.00 H new ATOM 0 HE3 MET A 40 0.689 -11.610 7.442 1.00 0.00 H new ATOM 654 N VAL A 41 -2.765 -9.424 2.977 1.00 0.00 N ATOM 655 CA VAL A 41 -4.084 -8.861 2.764 1.00 0.00 C ATOM 656 C VAL A 41 -4.557 -9.232 1.365 1.00 0.00 C ATOM 657 O VAL A 41 -3.803 -9.093 0.397 1.00 0.00 O ATOM 658 CB VAL A 41 -4.079 -7.320 2.931 1.00 0.00 C ATOM 659 CG1 VAL A 41 -3.059 -6.661 2.013 1.00 0.00 C ATOM 660 CG2 VAL A 41 -5.466 -6.750 2.687 1.00 0.00 C ATOM 0 H VAL A 41 -1.997 -8.789 2.760 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.763 -9.269 3.513 1.00 0.00 H new ATOM 0 HB VAL A 41 -3.789 -7.101 3.958 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -3.084 -5.581 2.157 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.063 -7.036 2.248 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -3.299 -6.894 0.976 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -5.441 -5.667 2.809 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -5.786 -6.994 1.674 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -6.167 -7.180 3.403 1.00 0.00 H new ATOM 670 N ASP A 42 -5.787 -9.723 1.251 1.00 0.00 N ATOM 671 CA ASP A 42 -6.332 -10.087 -0.031 1.00 0.00 C ATOM 672 C ASP A 42 -6.349 -8.892 -0.950 1.00 0.00 C ATOM 673 O ASP A 42 -6.592 -7.755 -0.527 1.00 0.00 O ATOM 674 CB ASP A 42 -7.729 -10.662 0.123 1.00 0.00 C ATOM 675 CG ASP A 42 -8.593 -9.908 1.114 1.00 0.00 C ATOM 676 OD1 ASP A 42 -8.511 -10.204 2.326 1.00 0.00 O ATOM 677 OD2 ASP A 42 -9.362 -9.020 0.689 1.00 0.00 O ATOM 0 H ASP A 42 -6.418 -9.874 2.038 1.00 0.00 H new ATOM 0 HA ASP A 42 -5.696 -10.855 -0.471 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -8.222 -10.661 -0.849 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -7.651 -11.702 0.440 1.00 0.00 H new ATOM 682 N ASP A 43 -6.091 -9.154 -2.207 1.00 0.00 N ATOM 683 CA ASP A 43 -5.791 -8.080 -3.132 1.00 0.00 C ATOM 684 C ASP A 43 -7.014 -7.602 -3.873 1.00 0.00 C ATOM 685 O ASP A 43 -7.446 -8.194 -4.863 1.00 0.00 O ATOM 686 CB ASP A 43 -4.698 -8.480 -4.124 1.00 0.00 C ATOM 687 CG ASP A 43 -4.234 -7.300 -4.958 1.00 0.00 C ATOM 688 OD1 ASP A 43 -3.901 -6.251 -4.362 1.00 0.00 O ATOM 689 OD2 ASP A 43 -4.203 -7.409 -6.202 1.00 0.00 O ATOM 0 H ASP A 43 -6.081 -10.089 -2.614 1.00 0.00 H new ATOM 0 HA ASP A 43 -5.424 -7.252 -2.526 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -3.850 -8.897 -3.581 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -5.073 -9.264 -4.781 1.00 0.00 H new ATOM 694 N ASP A 44 -7.574 -6.525 -3.362 1.00 0.00 N ATOM 695 CA ASP A 44 -8.521 -5.738 -4.112 1.00 0.00 C ATOM 696 C ASP A 44 -7.819 -4.472 -4.537 1.00 0.00 C ATOM 697 O ASP A 44 -7.710 -3.532 -3.755 1.00 0.00 O ATOM 698 CB ASP A 44 -9.744 -5.393 -3.266 1.00 0.00 C ATOM 699 CG ASP A 44 -10.845 -4.768 -4.099 1.00 0.00 C ATOM 700 OD1 ASP A 44 -10.865 -3.526 -4.237 1.00 0.00 O ATOM 701 OD2 ASP A 44 -11.691 -5.521 -4.628 1.00 0.00 O ATOM 0 H ASP A 44 -7.385 -6.176 -2.422 1.00 0.00 H new ATOM 0 HA ASP A 44 -8.871 -6.304 -4.976 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -10.120 -6.296 -2.785 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -9.454 -4.705 -2.471 1.00 0.00 H new ATOM 706 N PRO A 45 -7.320 -4.429 -5.771 1.00 0.00 N ATOM 707 CA PRO A 45 -6.470 -3.339 -6.239 1.00 0.00 C ATOM 708 C PRO A 45 -7.192 -2.000 -6.245 1.00 0.00 C ATOM 709 O PRO A 45 -6.557 -0.951 -6.203 1.00 0.00 O ATOM 710 CB PRO A 45 -6.090 -3.749 -7.659 1.00 0.00 C ATOM 711 CG PRO A 45 -6.388 -5.202 -7.744 1.00 0.00 C ATOM 712 CD PRO A 45 -7.533 -5.436 -6.817 1.00 0.00 C ATOM 0 HA PRO A 45 -5.610 -3.195 -5.586 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -6.663 -3.187 -8.397 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -5.036 -3.552 -7.856 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -6.645 -5.490 -8.763 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -5.522 -5.797 -7.454 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -8.492 -5.302 -7.318 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -7.524 -6.448 -6.411 1.00 0.00 H new ATOM 720 N LEU A 46 -8.519 -2.029 -6.292 1.00 0.00 N ATOM 721 CA LEU A 46 -9.293 -0.801 -6.253 1.00 0.00 C ATOM 722 C LEU A 46 -9.293 -0.245 -4.837 1.00 0.00 C ATOM 723 O LEU A 46 -9.152 0.954 -4.641 1.00 0.00 O ATOM 724 CB LEU A 46 -10.719 -1.057 -6.753 1.00 0.00 C ATOM 725 CG LEU A 46 -11.585 0.181 -7.040 1.00 0.00 C ATOM 726 CD1 LEU A 46 -12.151 0.773 -5.761 1.00 0.00 C ATOM 727 CD2 LEU A 46 -10.785 1.230 -7.803 1.00 0.00 C ATOM 0 H LEU A 46 -9.074 -2.882 -6.357 1.00 0.00 H new ATOM 0 HA LEU A 46 -8.839 -0.062 -6.913 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -10.658 -1.648 -7.667 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -11.234 -1.668 -6.012 1.00 0.00 H new ATOM 0 HG LEU A 46 -12.423 -0.139 -7.659 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -12.758 1.646 -6.002 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -12.769 0.029 -5.258 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -11.333 1.069 -5.104 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -11.415 2.098 -7.997 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -9.922 1.533 -7.209 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -10.445 0.810 -8.750 1.00 0.00 H new ATOM 739 N TRP A 47 -9.393 -1.126 -3.847 1.00 0.00 N ATOM 740 CA TRP A 47 -9.258 -0.706 -2.458 1.00 0.00 C ATOM 741 C TRP A 47 -7.806 -0.387 -2.160 1.00 0.00 C ATOM 742 O TRP A 47 -7.503 0.572 -1.461 1.00 0.00 O ATOM 743 CB TRP A 47 -9.773 -1.774 -1.490 1.00 0.00 C ATOM 744 CG TRP A 47 -9.393 -1.491 -0.067 1.00 0.00 C ATOM 745 CD1 TRP A 47 -9.891 -0.512 0.740 1.00 0.00 C ATOM 746 CD2 TRP A 47 -8.406 -2.181 0.702 1.00 0.00 C ATOM 747 NE1 TRP A 47 -9.279 -0.557 1.971 1.00 0.00 N ATOM 748 CE2 TRP A 47 -8.361 -1.577 1.973 1.00 0.00 C ATOM 749 CE3 TRP A 47 -7.563 -3.253 0.435 1.00 0.00 C ATOM 750 CZ2 TRP A 47 -7.497 -2.015 2.976 1.00 0.00 C ATOM 751 CZ3 TRP A 47 -6.706 -3.689 1.426 1.00 0.00 C ATOM 752 CH2 TRP A 47 -6.677 -3.072 2.682 1.00 0.00 C ATOM 0 H TRP A 47 -9.565 -2.123 -3.978 1.00 0.00 H new ATOM 0 HA TRP A 47 -9.867 0.187 -2.315 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -10.858 -1.837 -1.567 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -9.376 -2.746 -1.782 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -10.655 0.196 0.454 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -9.475 0.066 2.754 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -7.578 -3.737 -0.531 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -7.475 -1.540 3.946 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -6.046 -4.521 1.228 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -5.994 -3.437 3.435 1.00 0.00 H new ATOM 763 N LYS A 48 -6.913 -1.186 -2.727 1.00 0.00 N ATOM 764 CA LYS A 48 -5.482 -0.976 -2.578 1.00 0.00 C ATOM 765 C LYS A 48 -5.092 0.393 -3.122 1.00 0.00 C ATOM 766 O LYS A 48 -4.212 1.067 -2.588 1.00 0.00 O ATOM 767 CB LYS A 48 -4.730 -2.074 -3.334 1.00 0.00 C ATOM 768 CG LYS A 48 -4.829 -3.445 -2.691 1.00 0.00 C ATOM 769 CD LYS A 48 -3.778 -3.598 -1.618 1.00 0.00 C ATOM 770 CE LYS A 48 -3.847 -4.950 -0.918 1.00 0.00 C ATOM 771 NZ LYS A 48 -3.406 -6.075 -1.793 1.00 0.00 N ATOM 0 H LYS A 48 -7.159 -1.993 -3.300 1.00 0.00 H new ATOM 0 HA LYS A 48 -5.219 -1.017 -1.521 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -5.118 -2.132 -4.351 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -3.679 -1.794 -3.410 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -5.821 -3.581 -2.260 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -4.701 -4.219 -3.448 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.790 -3.473 -2.062 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -3.899 -2.805 -0.880 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -3.223 -4.924 -0.025 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -4.870 -5.132 -0.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -3.706 -6.979 -1.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -3.835 -5.971 -2.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -2.370 -6.061 -1.881 1.00 0.00 H new ATOM 785 N LYS A 49 -5.790 0.817 -4.160 1.00 0.00 N ATOM 786 CA LYS A 49 -5.513 2.081 -4.797 1.00 0.00 C ATOM 787 C LYS A 49 -6.276 3.209 -4.103 1.00 0.00 C ATOM 788 O LYS A 49 -5.788 4.331 -4.020 1.00 0.00 O ATOM 789 CB LYS A 49 -5.856 1.974 -6.287 1.00 0.00 C ATOM 790 CG LYS A 49 -6.887 2.961 -6.788 1.00 0.00 C ATOM 791 CD LYS A 49 -7.097 2.805 -8.285 1.00 0.00 C ATOM 792 CE LYS A 49 -5.779 2.915 -9.038 1.00 0.00 C ATOM 793 NZ LYS A 49 -5.183 4.273 -8.917 1.00 0.00 N ATOM 0 H LYS A 49 -6.559 0.295 -4.579 1.00 0.00 H new ATOM 0 HA LYS A 49 -4.454 2.322 -4.709 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -4.941 2.107 -6.864 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -6.216 0.965 -6.488 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -7.831 2.805 -6.265 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -6.563 3.978 -6.565 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -7.558 1.839 -8.492 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -7.787 3.570 -8.640 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -5.078 2.175 -8.652 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -5.942 2.682 -10.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -4.322 4.327 -9.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -5.868 4.983 -9.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -4.941 4.459 -7.923 1.00 0.00 H new ATOM 807 N GLU A 50 -7.461 2.895 -3.592 1.00 0.00 N ATOM 808 CA GLU A 50 -8.258 3.853 -2.836 1.00 0.00 C ATOM 809 C GLU A 50 -7.587 4.205 -1.518 1.00 0.00 C ATOM 810 O GLU A 50 -7.588 5.360 -1.094 1.00 0.00 O ATOM 811 CB GLU A 50 -9.650 3.304 -2.590 1.00 0.00 C ATOM 812 CG GLU A 50 -10.573 3.524 -3.768 1.00 0.00 C ATOM 813 CD GLU A 50 -10.842 4.990 -4.030 1.00 0.00 C ATOM 814 OE1 GLU A 50 -10.025 5.647 -4.708 1.00 0.00 O ATOM 815 OE2 GLU A 50 -11.879 5.495 -3.554 1.00 0.00 O ATOM 0 H GLU A 50 -7.894 1.976 -3.689 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.339 4.765 -3.427 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -9.584 2.237 -2.378 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -10.074 3.780 -1.706 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -10.134 3.074 -4.658 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -11.518 3.012 -3.585 1.00 0.00 H new ATOM 822 N MET A 51 -7.000 3.209 -0.874 1.00 0.00 N ATOM 823 CA MET A 51 -6.288 3.437 0.366 1.00 0.00 C ATOM 824 C MET A 51 -4.952 4.113 0.065 1.00 0.00 C ATOM 825 O MET A 51 -4.408 4.837 0.895 1.00 0.00 O ATOM 826 CB MET A 51 -6.086 2.117 1.118 1.00 0.00 C ATOM 827 CG MET A 51 -5.158 1.147 0.410 1.00 0.00 C ATOM 828 SD MET A 51 -4.927 -0.389 1.321 1.00 0.00 S ATOM 829 CE MET A 51 -4.558 0.242 2.953 1.00 0.00 C ATOM 0 H MET A 51 -7.004 2.239 -1.191 1.00 0.00 H new ATOM 0 HA MET A 51 -6.875 4.094 1.008 1.00 0.00 H new ATOM 0 HB2 MET A 51 -5.686 2.331 2.109 1.00 0.00 H new ATOM 0 HB3 MET A 51 -7.055 1.639 1.262 1.00 0.00 H new ATOM 0 HG2 MET A 51 -5.561 0.921 -0.577 1.00 0.00 H new ATOM 0 HG3 MET A 51 -4.189 1.623 0.258 1.00 0.00 H new ATOM 0 HE1 MET A 51 -4.285 -0.584 3.609 1.00 0.00 H new ATOM 0 HE2 MET A 51 -3.728 0.946 2.892 1.00 0.00 H new ATOM 0 HE3 MET A 51 -5.436 0.749 3.354 1.00 0.00 H new ATOM 839 N PHE A 52 -4.440 3.881 -1.144 1.00 0.00 N ATOM 840 CA PHE A 52 -3.251 4.580 -1.617 1.00 0.00 C ATOM 841 C PHE A 52 -3.569 6.055 -1.865 1.00 0.00 C ATOM 842 O PHE A 52 -2.750 6.927 -1.585 1.00 0.00 O ATOM 843 CB PHE A 52 -2.723 3.924 -2.895 1.00 0.00 C ATOM 844 CG PHE A 52 -1.538 4.623 -3.501 1.00 0.00 C ATOM 845 CD1 PHE A 52 -0.403 4.878 -2.746 1.00 0.00 C ATOM 846 CD2 PHE A 52 -1.554 5.016 -4.829 1.00 0.00 C ATOM 847 CE1 PHE A 52 0.689 5.511 -3.307 1.00 0.00 C ATOM 848 CE2 PHE A 52 -0.465 5.648 -5.394 1.00 0.00 C ATOM 849 CZ PHE A 52 0.659 5.897 -4.633 1.00 0.00 C ATOM 0 H PHE A 52 -4.831 3.215 -1.810 1.00 0.00 H new ATOM 0 HA PHE A 52 -2.478 4.516 -0.851 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -2.449 2.892 -2.674 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -3.526 3.890 -3.631 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.373 4.579 -1.709 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -2.431 4.825 -5.430 1.00 0.00 H new ATOM 0 HE1 PHE A 52 1.567 5.704 -2.708 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -0.492 5.948 -6.431 1.00 0.00 H new ATOM 0 HZ PHE A 52 1.512 6.392 -5.073 1.00 0.00 H new ATOM 859 N GLU A 53 -4.778 6.329 -2.348 1.00 0.00 N ATOM 860 CA GLU A 53 -5.231 7.700 -2.541 1.00 0.00 C ATOM 861 C GLU A 53 -5.342 8.394 -1.198 1.00 0.00 C ATOM 862 O GLU A 53 -5.116 9.598 -1.081 1.00 0.00 O ATOM 863 CB GLU A 53 -6.595 7.716 -3.221 1.00 0.00 C ATOM 864 CG GLU A 53 -6.580 7.190 -4.634 1.00 0.00 C ATOM 865 CD GLU A 53 -5.990 8.175 -5.615 1.00 0.00 C ATOM 866 OE1 GLU A 53 -6.594 9.251 -5.818 1.00 0.00 O ATOM 867 OE2 GLU A 53 -4.925 7.882 -6.191 1.00 0.00 O ATOM 0 H GLU A 53 -5.460 5.618 -2.612 1.00 0.00 H new ATOM 0 HA GLU A 53 -4.509 8.220 -3.170 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.292 7.121 -2.630 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.974 8.738 -3.228 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -6.007 6.263 -4.667 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -7.598 6.946 -4.938 1.00 0.00 H new ATOM 874 N LYS A 54 -5.676 7.613 -0.184 1.00 0.00 N ATOM 875 CA LYS A 54 -5.759 8.119 1.170 1.00 0.00 C ATOM 876 C LYS A 54 -4.370 8.371 1.714 1.00 0.00 C ATOM 877 O LYS A 54 -4.126 9.358 2.393 1.00 0.00 O ATOM 878 CB LYS A 54 -6.463 7.112 2.066 1.00 0.00 C ATOM 879 CG LYS A 54 -6.675 7.613 3.469 1.00 0.00 C ATOM 880 CD LYS A 54 -7.881 8.524 3.507 1.00 0.00 C ATOM 881 CE LYS A 54 -8.303 8.847 4.926 1.00 0.00 C ATOM 882 NZ LYS A 54 -8.834 7.645 5.624 1.00 0.00 N ATOM 0 H LYS A 54 -5.895 6.621 -0.277 1.00 0.00 H new ATOM 0 HA LYS A 54 -6.324 9.051 1.155 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -7.428 6.858 1.628 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -5.877 6.194 2.100 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -6.820 6.773 4.148 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -5.790 8.150 3.811 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -7.654 9.449 2.977 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -8.710 8.050 2.981 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -7.451 9.243 5.479 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -9.064 9.627 4.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -9.356 7.939 6.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -9.473 7.127 4.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -8.045 7.027 5.900 1.00 0.00 H new ATOM 896 N TYR A 55 -3.454 7.487 1.380 1.00 0.00 N ATOM 897 CA TYR A 55 -2.094 7.580 1.876 1.00 0.00 C ATOM 898 C TYR A 55 -1.363 8.763 1.253 1.00 0.00 C ATOM 899 O TYR A 55 -0.371 9.242 1.787 1.00 0.00 O ATOM 900 CB TYR A 55 -1.345 6.281 1.580 1.00 0.00 C ATOM 901 CG TYR A 55 0.097 6.273 2.041 1.00 0.00 C ATOM 902 CD1 TYR A 55 0.422 6.184 3.389 1.00 0.00 C ATOM 903 CD2 TYR A 55 1.134 6.360 1.123 1.00 0.00 C ATOM 904 CE1 TYR A 55 1.740 6.180 3.806 1.00 0.00 C ATOM 905 CE2 TYR A 55 2.452 6.356 1.532 1.00 0.00 C ATOM 906 CZ TYR A 55 2.751 6.264 2.872 1.00 0.00 C ATOM 907 OH TYR A 55 4.066 6.260 3.280 1.00 0.00 O ATOM 0 H TYR A 55 -3.626 6.692 0.765 1.00 0.00 H new ATOM 0 HA TYR A 55 -2.131 7.737 2.954 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -1.871 5.455 2.058 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -1.372 6.097 0.506 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -0.368 6.117 4.123 1.00 0.00 H new ATOM 0 HD2 TYR A 55 0.906 6.432 0.070 1.00 0.00 H new ATOM 0 HE1 TYR A 55 1.977 6.111 4.858 1.00 0.00 H new ATOM 0 HE2 TYR A 55 3.246 6.425 0.803 1.00 0.00 H new ATOM 0 HH TYR A 55 4.639 6.549 2.539 1.00 0.00 H new ATOM 917 N LEU A 56 -1.849 9.227 0.121 1.00 0.00 N ATOM 918 CA LEU A 56 -1.215 10.338 -0.556 1.00 0.00 C ATOM 919 C LEU A 56 -1.629 11.682 0.034 1.00 0.00 C ATOM 920 O LEU A 56 -0.840 12.626 0.052 1.00 0.00 O ATOM 921 CB LEU A 56 -1.537 10.296 -2.047 1.00 0.00 C ATOM 922 CG LEU A 56 -1.044 9.051 -2.778 1.00 0.00 C ATOM 923 CD1 LEU A 56 -1.405 9.120 -4.252 1.00 0.00 C ATOM 924 CD2 LEU A 56 0.457 8.889 -2.599 1.00 0.00 C ATOM 0 H LEU A 56 -2.675 8.855 -0.347 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.139 10.237 -0.413 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -2.617 10.369 -2.172 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -1.101 11.175 -2.522 1.00 0.00 H new ATOM 0 HG LEU A 56 -1.536 8.179 -2.347 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -1.045 8.224 -4.757 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -2.488 9.187 -4.359 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -0.941 9.999 -4.699 1.00 0.00 H new ATOM 0 HD21 LEU A 56 0.792 7.996 -3.127 1.00 0.00 H new ATOM 0 HD22 LEU A 56 0.968 9.763 -3.003 1.00 0.00 H new ATOM 0 HD23 LEU A 56 0.689 8.792 -1.538 1.00 0.00 H new ATOM 936 N SER A 57 -2.858 11.776 0.503 1.00 0.00 N ATOM 937 CA SER A 57 -3.345 13.008 1.098 1.00 0.00 C ATOM 938 C SER A 57 -3.314 12.947 2.625 1.00 0.00 C ATOM 939 O SER A 57 -2.847 13.876 3.286 1.00 0.00 O ATOM 940 CB SER A 57 -4.756 13.264 0.602 1.00 0.00 C ATOM 941 OG SER A 57 -5.584 12.138 0.829 1.00 0.00 O ATOM 0 H SER A 57 -3.538 11.016 0.484 1.00 0.00 H new ATOM 0 HA SER A 57 -2.691 13.827 0.799 1.00 0.00 H new ATOM 0 HB2 SER A 57 -5.172 14.134 1.110 1.00 0.00 H new ATOM 0 HB3 SER A 57 -4.735 13.496 -0.463 1.00 0.00 H new ATOM 0 HG SER A 57 -6.489 12.326 0.503 1.00 0.00 H new ATOM 947 N ASN A 58 -3.802 11.843 3.168 1.00 0.00 N ATOM 948 CA ASN A 58 -3.915 11.664 4.609 1.00 0.00 C ATOM 949 C ASN A 58 -2.651 11.048 5.173 1.00 0.00 C ATOM 950 O ASN A 58 -2.114 11.519 6.178 1.00 0.00 O ATOM 951 CB ASN A 58 -5.092 10.741 4.930 1.00 0.00 C ATOM 952 CG ASN A 58 -5.456 10.731 6.402 1.00 0.00 C ATOM 953 OD1 ASN A 58 -6.261 11.543 6.857 1.00 0.00 O ATOM 954 ND2 ASN A 58 -4.884 9.800 7.151 1.00 0.00 N ATOM 0 H ASN A 58 -4.131 11.046 2.624 1.00 0.00 H new ATOM 0 HA ASN A 58 -4.072 12.644 5.059 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -5.960 11.054 4.349 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -4.847 9.727 4.616 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -5.106 9.737 8.145 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -4.222 9.146 6.734 1.00 0.00 H new ATOM 961 N ARG A 59 -2.192 9.983 4.511 1.00 0.00 N ATOM 962 CA ARG A 59 -1.062 9.189 4.988 1.00 0.00 C ATOM 963 C ARG A 59 -1.467 8.453 6.262 1.00 0.00 C ATOM 964 O ARG A 59 -0.886 8.736 7.333 1.00 0.00 O ATOM 965 CB ARG A 59 0.186 10.052 5.249 1.00 0.00 C ATOM 966 CG ARG A 59 0.818 10.648 3.998 1.00 0.00 C ATOM 967 CD ARG A 59 2.115 11.375 4.318 1.00 0.00 C ATOM 968 NE ARG A 59 2.862 11.734 3.109 1.00 0.00 N ATOM 969 CZ ARG A 59 4.186 11.891 3.074 1.00 0.00 C ATOM 970 NH1 ARG A 59 4.904 11.744 4.181 1.00 0.00 N ATOM 971 NH2 ARG A 59 4.790 12.208 1.935 1.00 0.00 N ATOM 972 OXT ARG A 59 -2.399 7.627 6.194 1.00 0.00 O ATOM 0 H ARG A 59 -2.592 9.650 3.634 1.00 0.00 H new ATOM 0 HA ARG A 59 -0.800 8.474 4.208 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -0.084 10.863 5.925 1.00 0.00 H new ATOM 0 HB3 ARG A 59 0.931 9.444 5.762 1.00 0.00 H new ATOM 0 HG2 ARG A 59 1.013 9.856 3.275 1.00 0.00 H new ATOM 0 HG3 ARG A 59 0.118 11.340 3.531 1.00 0.00 H new ATOM 0 HD2 ARG A 59 1.893 12.278 4.887 1.00 0.00 H new ATOM 0 HD3 ARG A 59 2.736 10.743 4.953 1.00 0.00 H new ATOM 0 HE ARG A 59 2.339 11.872 2.244 1.00 0.00 H new ATOM 0 HH11 ARG A 59 4.443 11.511 5.061 1.00 0.00 H new ATOM 0 HH12 ARG A 59 5.916 11.864 4.152 1.00 0.00 H new ATOM 0 HH21 ARG A 59 4.241 12.332 1.084 1.00 0.00 H new ATOM 0 HH22 ARG A 59 5.803 12.328 1.911 1.00 0.00 H new TER 986 ARG A 59