USER MOD reduce.3.24.130724 H: found=0, std=0, add=504, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 420 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 1 MET N :NH3+ 162:sc= 2.21 (180deg=1.05) USER MOD Set 1.2: A 50 GLN : amide:sc= -0.262! C(o=1.9!,f=-9.5!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -166:sc= 0.972 (180deg=0.511) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 83:sc= -1.04 USER MOD Single : A 16 GLN : amide:sc= -1.88! K(o=-1.9!,f=-0.16) USER MOD Single : A 18 LYS NZ :NH3+ 143:sc= 0.0434 (180deg=0) USER MOD Single : A 19 SER OG : rot -29:sc= 1.22 USER MOD Single : A 24 THR OG1 : rot 79:sc= 0.134 USER MOD Single : A 25 MET CE :methyl -175:sc= -10.2! (180deg=-10.5!) USER MOD Single : A 26 LYS NZ :NH3+ 158:sc= 0.3 (180deg=0.131) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 164:sc= -3.29! USER MOD Single : A 35 ASN : amide:sc= -1.43 K(o=-1.4,f=-4.7!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -37:sc= 0.262 USER MOD Single : A 38 ASN : amide:sc= 0.138 K(o=0.14,f=-9!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -2.35 X(o=-2.3,f=-2.8) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ -154:sc= -0.256 (180deg=-1.14!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 8.735 -7.192 -3.886 1.00 6.61 N ATOM 2 CA MET A 1 10.052 -7.845 -3.744 1.00 6.45 C ATOM 3 C MET A 1 11.116 -6.780 -3.471 1.00 5.72 C ATOM 4 O MET A 1 12.100 -6.663 -4.205 1.00 6.03 O ATOM 5 CB MET A 1 10.387 -8.630 -5.019 1.00 7.39 C ATOM 6 CG MET A 1 11.194 -9.900 -4.775 1.00 7.93 C ATOM 7 SD MET A 1 12.825 -9.591 -4.069 1.00 8.97 S ATOM 8 CE MET A 1 13.427 -11.263 -3.853 1.00 9.50 C ATOM 0 H1 MET A 1 8.076 -7.840 -4.362 1.00 6.61 H new ATOM 0 H2 MET A 1 8.364 -6.950 -2.945 1.00 6.61 H new ATOM 0 H3 MET A 1 8.837 -6.325 -4.451 1.00 6.61 H new ATOM 0 HA MET A 1 10.027 -8.544 -2.908 1.00 6.45 H new ATOM 0 HB2 MET A 1 9.458 -8.894 -5.524 1.00 7.39 H new ATOM 0 HB3 MET A 1 10.945 -7.982 -5.695 1.00 7.39 H new ATOM 0 HG2 MET A 1 10.635 -10.553 -4.105 1.00 7.93 H new ATOM 0 HG3 MET A 1 11.310 -10.434 -5.718 1.00 7.93 H new ATOM 0 HE1 MET A 1 14.428 -11.236 -3.424 1.00 9.50 H new ATOM 0 HE2 MET A 1 12.760 -11.806 -3.184 1.00 9.50 H new ATOM 0 HE3 MET A 1 13.460 -11.766 -4.820 1.00 9.50 H new ATOM 18 N ASP A 2 10.900 -5.984 -2.431 1.00 5.02 N ATOM 19 CA ASP A 2 11.840 -4.931 -2.060 1.00 4.47 C ATOM 20 C ASP A 2 11.993 -4.919 -0.543 1.00 3.57 C ATOM 21 O ASP A 2 11.499 -5.818 0.142 1.00 3.73 O ATOM 22 CB ASP A 2 11.342 -3.564 -2.570 1.00 5.07 C ATOM 23 CG ASP A 2 12.431 -2.507 -2.623 1.00 5.46 C ATOM 24 OD1 ASP A 2 13.109 -2.398 -3.663 1.00 5.73 O ATOM 25 OD2 ASP A 2 12.604 -1.763 -1.634 1.00 5.85 O ATOM 0 H ASP A 2 10.080 -6.047 -1.827 1.00 5.02 H new ATOM 0 HA ASP A 2 12.810 -5.125 -2.519 1.00 4.47 H new ATOM 0 HB2 ASP A 2 10.918 -3.689 -3.566 1.00 5.07 H new ATOM 0 HB3 ASP A 2 10.538 -3.214 -1.923 1.00 5.07 H new ATOM 29 N GLU A 3 12.683 -3.924 -0.020 1.00 3.15 N ATOM 30 CA GLU A 3 12.827 -3.773 1.419 1.00 2.82 C ATOM 31 C GLU A 3 12.335 -2.399 1.857 1.00 2.56 C ATOM 32 O GLU A 3 12.968 -1.735 2.678 1.00 2.98 O ATOM 33 CB GLU A 3 14.282 -3.980 1.849 1.00 3.39 C ATOM 34 CG GLU A 3 14.725 -5.436 1.836 1.00 3.90 C ATOM 35 CD GLU A 3 16.104 -5.623 2.427 1.00 4.43 C ATOM 36 OE1 GLU A 3 16.213 -5.706 3.668 1.00 4.86 O ATOM 37 OE2 GLU A 3 17.084 -5.687 1.657 1.00 4.85 O ATOM 0 H GLU A 3 13.154 -3.206 -0.570 1.00 3.15 H new ATOM 0 HA GLU A 3 12.219 -4.536 1.904 1.00 2.82 H new ATOM 0 HB2 GLU A 3 14.932 -3.406 1.188 1.00 3.39 H new ATOM 0 HB3 GLU A 3 14.415 -3.578 2.854 1.00 3.39 H new ATOM 0 HG2 GLU A 3 14.008 -6.036 2.396 1.00 3.90 H new ATOM 0 HG3 GLU A 3 14.719 -5.806 0.811 1.00 3.90 H new ATOM 42 N THR A 4 11.192 -1.983 1.304 1.00 2.30 N ATOM 43 CA THR A 4 10.589 -0.696 1.638 1.00 2.03 C ATOM 44 C THR A 4 11.580 0.458 1.380 1.00 2.04 C ATOM 45 O THR A 4 11.643 1.427 2.135 1.00 2.25 O ATOM 46 CB THR A 4 10.114 -0.705 3.116 1.00 2.19 C ATOM 47 OG1 THR A 4 9.479 -1.960 3.411 1.00 2.73 O ATOM 48 CG2 THR A 4 9.130 0.421 3.409 1.00 2.37 C ATOM 0 H THR A 4 10.665 -2.525 0.619 1.00 2.30 H new ATOM 0 HA THR A 4 9.723 -0.535 0.996 1.00 2.03 H new ATOM 0 HB THR A 4 10.995 -0.560 3.741 1.00 2.19 H new ATOM 0 HG1 THR A 4 9.181 -1.964 4.345 1.00 2.73 H new ATOM 0 HG21 THR A 4 8.825 0.375 4.455 1.00 2.37 H new ATOM 0 HG22 THR A 4 9.607 1.381 3.212 1.00 2.37 H new ATOM 0 HG23 THR A 4 8.253 0.313 2.770 1.00 2.37 H new ATOM 56 N GLY A 5 12.339 0.355 0.288 1.00 2.08 N ATOM 57 CA GLY A 5 13.345 1.360 -0.019 1.00 2.26 C ATOM 58 C GLY A 5 13.103 2.052 -1.349 1.00 1.65 C ATOM 59 O GLY A 5 13.768 1.748 -2.344 1.00 1.89 O ATOM 0 H GLY A 5 12.275 -0.406 -0.388 1.00 2.08 H new ATOM 0 HA2 GLY A 5 13.360 2.106 0.775 1.00 2.26 H new ATOM 0 HA3 GLY A 5 14.328 0.890 -0.033 1.00 2.26 H new ATOM 63 N LYS A 6 12.138 2.969 -1.358 1.00 1.20 N ATOM 64 CA LYS A 6 11.769 3.750 -2.540 1.00 0.93 C ATOM 65 C LYS A 6 10.566 4.622 -2.223 1.00 0.84 C ATOM 66 O LYS A 6 10.447 5.124 -1.108 1.00 1.37 O ATOM 67 CB LYS A 6 11.492 2.854 -3.752 1.00 1.17 C ATOM 68 CG LYS A 6 10.671 1.605 -3.466 1.00 1.47 C ATOM 69 CD LYS A 6 10.439 0.781 -4.727 1.00 1.53 C ATOM 70 CE LYS A 6 11.723 0.583 -5.527 1.00 2.09 C ATOM 71 NZ LYS A 6 12.830 0.030 -4.699 1.00 2.44 N ATOM 0 H LYS A 6 11.582 3.195 -0.533 1.00 1.20 H new ATOM 0 HA LYS A 6 12.613 4.387 -2.804 1.00 0.93 H new ATOM 0 HB2 LYS A 6 10.973 3.444 -4.508 1.00 1.17 H new ATOM 0 HB3 LYS A 6 12.446 2.550 -4.184 1.00 1.17 H new ATOM 0 HG2 LYS A 6 11.184 0.995 -2.722 1.00 1.47 H new ATOM 0 HG3 LYS A 6 9.711 1.891 -3.037 1.00 1.47 H new ATOM 0 HD2 LYS A 6 10.029 -0.191 -4.454 1.00 1.53 H new ATOM 0 HD3 LYS A 6 9.696 1.276 -5.352 1.00 1.53 H new ATOM 0 HE2 LYS A 6 11.527 -0.090 -6.362 1.00 2.09 H new ATOM 0 HE3 LYS A 6 12.033 1.537 -5.952 1.00 2.09 H new ATOM 0 HZ1 LYS A 6 13.730 0.134 -5.209 1.00 2.44 H new ATOM 0 HZ2 LYS A 6 12.881 0.547 -3.798 1.00 2.44 H new ATOM 0 HZ3 LYS A 6 12.653 -0.977 -4.511 1.00 2.44 H new ATOM 81 N GLU A 7 9.697 4.808 -3.203 1.00 0.56 N ATOM 82 CA GLU A 7 8.470 5.604 -2.998 1.00 0.49 C ATOM 83 C GLU A 7 7.667 4.993 -1.858 1.00 0.37 C ATOM 84 O GLU A 7 7.248 3.838 -1.941 1.00 0.49 O ATOM 85 CB GLU A 7 7.579 5.696 -4.261 1.00 0.62 C ATOM 86 CG GLU A 7 7.961 6.802 -5.250 1.00 1.05 C ATOM 87 CD GLU A 7 7.829 8.192 -4.659 1.00 1.82 C ATOM 88 OE1 GLU A 7 8.748 8.620 -3.933 1.00 2.52 O ATOM 89 OE2 GLU A 7 6.812 8.865 -4.930 1.00 2.28 O ATOM 0 H GLU A 7 9.805 4.428 -4.144 1.00 0.56 H new ATOM 0 HA GLU A 7 8.784 6.620 -2.761 1.00 0.49 H new ATOM 0 HB2 GLU A 7 7.613 4.738 -4.781 1.00 0.62 H new ATOM 0 HB3 GLU A 7 6.547 5.852 -3.947 1.00 0.62 H new ATOM 0 HG2 GLU A 7 8.989 6.649 -5.580 1.00 1.05 H new ATOM 0 HG3 GLU A 7 7.328 6.727 -6.134 1.00 1.05 H new ATOM 94 N LEU A 8 7.474 5.751 -0.789 1.00 0.29 N ATOM 95 CA LEU A 8 6.826 5.218 0.397 1.00 0.21 C ATOM 96 C LEU A 8 5.552 5.955 0.738 1.00 0.19 C ATOM 97 O LEU A 8 5.375 7.135 0.418 1.00 0.25 O ATOM 98 CB LEU A 8 7.773 5.252 1.593 1.00 0.23 C ATOM 99 CG LEU A 8 9.025 4.406 1.419 1.00 0.28 C ATOM 100 CD1 LEU A 8 9.969 4.564 2.604 1.00 0.37 C ATOM 101 CD2 LEU A 8 8.654 2.944 1.225 1.00 0.28 C ATOM 0 H LEU A 8 7.755 6.729 -0.719 1.00 0.29 H new ATOM 0 HA LEU A 8 6.563 4.185 0.169 1.00 0.21 H new ATOM 0 HB2 LEU A 8 8.068 6.285 1.779 1.00 0.23 H new ATOM 0 HB3 LEU A 8 7.236 4.909 2.478 1.00 0.23 H new ATOM 0 HG LEU A 8 9.546 4.757 0.528 1.00 0.28 H new ATOM 0 HD11 LEU A 8 10.854 3.947 2.449 1.00 0.37 H new ATOM 0 HD12 LEU A 8 10.267 5.609 2.695 1.00 0.37 H new ATOM 0 HD13 LEU A 8 9.463 4.250 3.517 1.00 0.37 H new ATOM 0 HD21 LEU A 8 9.561 2.352 1.102 1.00 0.28 H new ATOM 0 HD22 LEU A 8 8.104 2.589 2.097 1.00 0.28 H new ATOM 0 HD23 LEU A 8 8.030 2.842 0.337 1.00 0.28 H new ATOM 112 N VAL A 9 4.678 5.243 1.411 1.00 0.14 N ATOM 113 CA VAL A 9 3.388 5.774 1.809 1.00 0.13 C ATOM 114 C VAL A 9 3.030 5.352 3.222 1.00 0.12 C ATOM 115 O VAL A 9 3.548 4.363 3.744 1.00 0.14 O ATOM 116 CB VAL A 9 2.255 5.329 0.862 1.00 0.14 C ATOM 117 CG1 VAL A 9 2.284 6.124 -0.428 1.00 0.16 C ATOM 118 CG2 VAL A 9 2.347 3.842 0.565 1.00 0.18 C ATOM 0 H VAL A 9 4.838 4.278 1.700 1.00 0.14 H new ATOM 0 HA VAL A 9 3.483 6.859 1.759 1.00 0.13 H new ATOM 0 HB VAL A 9 1.308 5.522 1.365 1.00 0.14 H new ATOM 0 HG11 VAL A 9 1.475 5.791 -1.079 1.00 0.16 H new ATOM 0 HG12 VAL A 9 2.158 7.184 -0.205 1.00 0.16 H new ATOM 0 HG13 VAL A 9 3.240 5.970 -0.929 1.00 0.16 H new ATOM 0 HG21 VAL A 9 1.537 3.554 -0.105 1.00 0.18 H new ATOM 0 HG22 VAL A 9 3.304 3.624 0.091 1.00 0.18 H new ATOM 0 HG23 VAL A 9 2.266 3.280 1.495 1.00 0.18 H new ATOM 128 N LEU A 10 2.138 6.111 3.828 1.00 0.13 N ATOM 129 CA LEU A 10 1.638 5.801 5.154 1.00 0.14 C ATOM 130 C LEU A 10 0.226 5.260 5.049 1.00 0.12 C ATOM 131 O LEU A 10 -0.573 5.765 4.260 1.00 0.14 O ATOM 132 CB LEU A 10 1.629 7.050 6.039 1.00 0.19 C ATOM 133 CG LEU A 10 1.003 6.855 7.423 1.00 0.25 C ATOM 134 CD1 LEU A 10 1.961 6.125 8.357 1.00 0.57 C ATOM 135 CD2 LEU A 10 0.576 8.190 8.008 1.00 0.59 C ATOM 0 H LEU A 10 1.741 6.956 3.418 1.00 0.13 H new ATOM 0 HA LEU A 10 2.295 5.056 5.603 1.00 0.14 H new ATOM 0 HB2 LEU A 10 2.655 7.395 6.166 1.00 0.19 H new ATOM 0 HB3 LEU A 10 1.088 7.841 5.520 1.00 0.19 H new ATOM 0 HG LEU A 10 0.114 6.235 7.312 1.00 0.25 H new ATOM 0 HD11 LEU A 10 1.492 5.999 9.333 1.00 0.57 H new ATOM 0 HD12 LEU A 10 2.200 5.147 7.941 1.00 0.57 H new ATOM 0 HD13 LEU A 10 2.876 6.706 8.466 1.00 0.57 H new ATOM 0 HD21 LEU A 10 0.133 8.031 8.991 1.00 0.59 H new ATOM 0 HD22 LEU A 10 1.445 8.841 8.102 1.00 0.59 H new ATOM 0 HD23 LEU A 10 -0.158 8.657 7.351 1.00 0.59 H new ATOM 146 N ALA A 11 -0.073 4.235 5.827 1.00 0.13 N ATOM 147 CA ALA A 11 -1.424 3.708 5.888 1.00 0.13 C ATOM 148 C ALA A 11 -2.268 4.531 6.852 1.00 0.12 C ATOM 149 O ALA A 11 -2.052 4.491 8.066 1.00 0.15 O ATOM 150 CB ALA A 11 -1.415 2.251 6.318 1.00 0.16 C ATOM 0 H ALA A 11 0.599 3.752 6.423 1.00 0.13 H new ATOM 0 HA ALA A 11 -1.860 3.771 4.891 1.00 0.13 H new ATOM 0 HB1 ALA A 11 -2.438 1.877 6.357 1.00 0.16 H new ATOM 0 HB2 ALA A 11 -0.841 1.664 5.601 1.00 0.16 H new ATOM 0 HB3 ALA A 11 -0.960 2.166 7.305 1.00 0.16 H new ATOM 156 N LEU A 12 -3.206 5.291 6.310 1.00 0.12 N ATOM 157 CA LEU A 12 -4.079 6.127 7.119 1.00 0.14 C ATOM 158 C LEU A 12 -5.114 5.303 7.865 1.00 0.15 C ATOM 159 O LEU A 12 -5.479 5.632 8.994 1.00 0.21 O ATOM 160 CB LEU A 12 -4.798 7.163 6.252 1.00 0.17 C ATOM 161 CG LEU A 12 -3.957 8.365 5.824 1.00 0.22 C ATOM 162 CD1 LEU A 12 -2.842 7.951 4.889 1.00 0.51 C ATOM 163 CD2 LEU A 12 -4.835 9.425 5.170 1.00 0.56 C ATOM 0 H LEU A 12 -3.383 5.346 5.307 1.00 0.12 H new ATOM 0 HA LEU A 12 -3.445 6.634 7.846 1.00 0.14 H new ATOM 0 HB2 LEU A 12 -5.170 6.665 5.356 1.00 0.17 H new ATOM 0 HB3 LEU A 12 -5.668 7.527 6.799 1.00 0.17 H new ATOM 0 HG LEU A 12 -3.503 8.790 6.719 1.00 0.22 H new ATOM 0 HD11 LEU A 12 -2.262 8.829 4.603 1.00 0.51 H new ATOM 0 HD12 LEU A 12 -2.192 7.235 5.392 1.00 0.51 H new ATOM 0 HD13 LEU A 12 -3.267 7.491 3.997 1.00 0.51 H new ATOM 0 HD21 LEU A 12 -4.220 10.274 4.872 1.00 0.56 H new ATOM 0 HD22 LEU A 12 -5.322 9.003 4.291 1.00 0.56 H new ATOM 0 HD23 LEU A 12 -5.593 9.758 5.879 1.00 0.56 H new ATOM 174 N TYR A 13 -5.598 4.246 7.233 1.00 0.13 N ATOM 175 CA TYR A 13 -6.690 3.468 7.798 1.00 0.14 C ATOM 176 C TYR A 13 -6.364 1.989 7.764 1.00 0.16 C ATOM 177 O TYR A 13 -5.389 1.571 7.140 1.00 0.20 O ATOM 178 CB TYR A 13 -7.987 3.717 7.018 1.00 0.15 C ATOM 179 CG TYR A 13 -8.213 5.165 6.663 1.00 0.14 C ATOM 180 CD1 TYR A 13 -8.556 6.086 7.638 1.00 0.19 C ATOM 181 CD2 TYR A 13 -8.104 5.603 5.351 1.00 0.14 C ATOM 182 CE1 TYR A 13 -8.788 7.408 7.324 1.00 0.22 C ATOM 183 CE2 TYR A 13 -8.329 6.924 5.023 1.00 0.16 C ATOM 184 CZ TYR A 13 -8.581 7.835 6.003 1.00 0.20 C ATOM 185 OH TYR A 13 -8.908 9.138 5.679 1.00 0.25 O ATOM 0 H TYR A 13 -5.255 3.908 6.334 1.00 0.13 H new ATOM 0 HA TYR A 13 -6.825 3.782 8.833 1.00 0.14 H new ATOM 0 HB2 TYR A 13 -7.969 3.126 6.102 1.00 0.15 H new ATOM 0 HB3 TYR A 13 -8.830 3.361 7.610 1.00 0.15 H new ATOM 0 HD1 TYR A 13 -8.644 5.762 8.665 1.00 0.19 H new ATOM 0 HD2 TYR A 13 -7.839 4.900 4.575 1.00 0.14 H new ATOM 0 HE1 TYR A 13 -9.123 8.102 8.080 1.00 0.22 H new ATOM 0 HE2 TYR A 13 -8.305 7.235 3.989 1.00 0.16 H new ATOM 0 HH TYR A 13 -8.713 9.298 4.732 1.00 0.25 H new ATOM 194 N ASP A 14 -7.181 1.208 8.444 1.00 0.17 N ATOM 195 CA ASP A 14 -7.077 -0.235 8.385 1.00 0.21 C ATOM 196 C ASP A 14 -7.899 -0.747 7.209 1.00 0.22 C ATOM 197 O ASP A 14 -9.088 -0.439 7.073 1.00 0.38 O ATOM 198 CB ASP A 14 -7.544 -0.885 9.700 1.00 0.30 C ATOM 199 CG ASP A 14 -9.002 -0.616 10.017 1.00 1.23 C ATOM 200 OD1 ASP A 14 -9.330 0.514 10.440 1.00 1.92 O ATOM 201 OD2 ASP A 14 -9.831 -1.531 9.851 1.00 1.78 O ATOM 0 H ASP A 14 -7.928 1.552 9.047 1.00 0.17 H new ATOM 0 HA ASP A 14 -6.031 -0.507 8.244 1.00 0.21 H new ATOM 0 HB2 ASP A 14 -7.385 -1.962 9.642 1.00 0.30 H new ATOM 0 HB3 ASP A 14 -6.927 -0.515 10.519 1.00 0.30 H new ATOM 205 N TYR A 15 -7.253 -1.498 6.346 1.00 0.22 N ATOM 206 CA TYR A 15 -7.900 -2.019 5.159 1.00 0.20 C ATOM 207 C TYR A 15 -7.625 -3.505 5.036 1.00 0.22 C ATOM 208 O TYR A 15 -6.512 -3.955 5.299 1.00 0.29 O ATOM 209 CB TYR A 15 -7.405 -1.294 3.904 1.00 0.23 C ATOM 210 CG TYR A 15 -7.945 -1.895 2.630 1.00 0.20 C ATOM 211 CD1 TYR A 15 -9.284 -1.754 2.294 1.00 0.23 C ATOM 212 CD2 TYR A 15 -7.127 -2.627 1.777 1.00 0.23 C ATOM 213 CE1 TYR A 15 -9.793 -2.316 1.143 1.00 0.29 C ATOM 214 CE2 TYR A 15 -7.630 -3.195 0.624 1.00 0.27 C ATOM 215 CZ TYR A 15 -8.963 -3.038 0.312 1.00 0.29 C ATOM 216 OH TYR A 15 -9.468 -3.599 -0.840 1.00 0.37 O ATOM 0 H TYR A 15 -6.273 -1.764 6.444 1.00 0.22 H new ATOM 0 HA TYR A 15 -8.973 -1.853 5.251 1.00 0.20 H new ATOM 0 HB2 TYR A 15 -7.696 -0.245 3.957 1.00 0.23 H new ATOM 0 HB3 TYR A 15 -6.316 -1.322 3.880 1.00 0.23 H new ATOM 0 HD1 TYR A 15 -9.939 -1.194 2.946 1.00 0.23 H new ATOM 0 HD2 TYR A 15 -6.082 -2.753 2.020 1.00 0.23 H new ATOM 0 HE1 TYR A 15 -10.836 -2.191 0.893 1.00 0.29 H new ATOM 0 HE2 TYR A 15 -6.982 -3.760 -0.030 1.00 0.27 H new ATOM 0 HH TYR A 15 -9.490 -2.924 -1.550 1.00 0.37 H new ATOM 225 N GLN A 16 -8.628 -4.262 4.630 1.00 0.21 N ATOM 226 CA GLN A 16 -8.458 -5.691 4.483 1.00 0.27 C ATOM 227 C GLN A 16 -8.608 -6.087 3.027 1.00 0.25 C ATOM 228 O GLN A 16 -9.470 -5.574 2.313 1.00 0.27 O ATOM 229 CB GLN A 16 -9.437 -6.459 5.376 1.00 0.40 C ATOM 230 CG GLN A 16 -9.198 -7.964 5.377 1.00 0.73 C ATOM 231 CD GLN A 16 -9.608 -8.635 6.677 1.00 0.69 C ATOM 232 OE1 GLN A 16 -10.004 -9.804 6.688 1.00 1.44 O ATOM 233 NE2 GLN A 16 -9.501 -7.912 7.782 1.00 1.35 N ATOM 0 H GLN A 16 -9.558 -3.914 4.399 1.00 0.21 H new ATOM 0 HA GLN A 16 -7.452 -5.956 4.807 1.00 0.27 H new ATOM 0 HB2 GLN A 16 -9.357 -6.085 6.397 1.00 0.40 H new ATOM 0 HB3 GLN A 16 -10.455 -6.260 5.042 1.00 0.40 H new ATOM 0 HG2 GLN A 16 -9.752 -8.414 4.553 1.00 0.73 H new ATOM 0 HG3 GLN A 16 -8.141 -8.158 5.193 1.00 0.73 H new ATOM 0 HE21 GLN A 16 -9.169 -6.949 7.731 1.00 1.35 H new ATOM 0 HE22 GLN A 16 -9.750 -8.319 8.684 1.00 1.35 H new ATOM 240 N GLU A 17 -7.731 -6.980 2.600 1.00 0.24 N ATOM 241 CA GLU A 17 -7.687 -7.448 1.224 1.00 0.25 C ATOM 242 C GLU A 17 -9.030 -8.032 0.787 1.00 0.30 C ATOM 243 O GLU A 17 -9.726 -8.674 1.573 1.00 0.36 O ATOM 244 CB GLU A 17 -6.579 -8.497 1.096 1.00 0.28 C ATOM 245 CG GLU A 17 -6.726 -9.651 2.079 1.00 0.35 C ATOM 246 CD GLU A 17 -5.496 -10.536 2.148 1.00 0.73 C ATOM 247 OE1 GLU A 17 -4.445 -10.065 2.643 1.00 1.23 O ATOM 248 OE2 GLU A 17 -5.564 -11.692 1.675 1.00 0.86 O ATOM 0 H GLU A 17 -7.025 -7.404 3.202 1.00 0.24 H new ATOM 0 HA GLU A 17 -7.477 -6.602 0.569 1.00 0.25 H new ATOM 0 HB2 GLU A 17 -6.578 -8.892 0.080 1.00 0.28 H new ATOM 0 HB3 GLU A 17 -5.613 -8.016 1.252 1.00 0.28 H new ATOM 0 HG2 GLU A 17 -6.934 -9.251 3.071 1.00 0.35 H new ATOM 0 HG3 GLU A 17 -7.586 -10.256 1.793 1.00 0.35 H new ATOM 253 N LYS A 18 -9.396 -7.788 -0.464 1.00 0.41 N ATOM 254 CA LYS A 18 -10.629 -8.334 -1.012 1.00 0.51 C ATOM 255 C LYS A 18 -10.336 -9.695 -1.627 1.00 0.55 C ATOM 256 O LYS A 18 -11.095 -10.652 -1.466 1.00 0.68 O ATOM 257 CB LYS A 18 -11.229 -7.401 -2.071 1.00 0.64 C ATOM 258 CG LYS A 18 -11.578 -6.001 -1.562 1.00 0.96 C ATOM 259 CD LYS A 18 -12.228 -5.147 -2.647 1.00 1.03 C ATOM 260 CE LYS A 18 -12.465 -3.723 -2.173 1.00 1.00 C ATOM 261 NZ LYS A 18 -13.205 -2.922 -3.183 1.00 1.48 N ATOM 0 H LYS A 18 -8.858 -7.217 -1.116 1.00 0.41 H new ATOM 0 HA LYS A 18 -11.356 -8.434 -0.206 1.00 0.51 H new ATOM 0 HB2 LYS A 18 -10.523 -7.308 -2.896 1.00 0.64 H new ATOM 0 HB3 LYS A 18 -12.131 -7.862 -2.474 1.00 0.64 H new ATOM 0 HG2 LYS A 18 -12.254 -6.082 -0.710 1.00 0.96 H new ATOM 0 HG3 LYS A 18 -10.673 -5.508 -1.205 1.00 0.96 H new ATOM 0 HD2 LYS A 18 -11.591 -5.135 -3.531 1.00 1.03 H new ATOM 0 HD3 LYS A 18 -13.177 -5.595 -2.943 1.00 1.03 H new ATOM 0 HE2 LYS A 18 -13.027 -3.739 -1.239 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -11.508 -3.246 -1.961 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -13.865 -2.279 -2.701 1.00 1.48 H new ATOM 0 HZ2 LYS A 18 -12.531 -2.366 -3.747 1.00 1.48 H new ATOM 0 HZ3 LYS A 18 -13.738 -3.559 -3.809 1.00 1.48 H new ATOM 271 N SER A 19 -9.214 -9.758 -2.323 1.00 0.60 N ATOM 272 CA SER A 19 -8.727 -10.983 -2.919 1.00 0.70 C ATOM 273 C SER A 19 -7.210 -11.024 -2.748 1.00 0.63 C ATOM 274 O SER A 19 -6.635 -10.061 -2.240 1.00 0.52 O ATOM 275 CB SER A 19 -9.114 -11.021 -4.401 1.00 0.85 C ATOM 276 OG SER A 19 -8.444 -10.006 -5.135 1.00 1.32 O ATOM 0 H SER A 19 -8.612 -8.951 -2.490 1.00 0.60 H new ATOM 0 HA SER A 19 -9.169 -11.853 -2.434 1.00 0.70 H new ATOM 0 HB2 SER A 19 -8.868 -11.997 -4.818 1.00 0.85 H new ATOM 0 HB3 SER A 19 -10.192 -10.894 -4.501 1.00 0.85 H new ATOM 0 HG SER A 19 -8.261 -9.244 -4.547 1.00 1.32 H new ATOM 281 N PRO A 20 -6.532 -12.121 -3.146 1.00 0.75 N ATOM 282 CA PRO A 20 -5.065 -12.220 -3.064 1.00 0.76 C ATOM 283 C PRO A 20 -4.332 -11.108 -3.820 1.00 0.63 C ATOM 284 O PRO A 20 -3.135 -10.901 -3.618 1.00 0.67 O ATOM 285 CB PRO A 20 -4.777 -13.580 -3.705 1.00 0.95 C ATOM 286 CG PRO A 20 -6.020 -14.358 -3.482 1.00 1.06 C ATOM 287 CD PRO A 20 -7.125 -13.366 -3.672 1.00 0.94 C ATOM 0 HA PRO A 20 -4.715 -12.119 -2.037 1.00 0.76 H new ATOM 0 HB2 PRO A 20 -4.555 -13.480 -4.767 1.00 0.95 H new ATOM 0 HB3 PRO A 20 -3.916 -14.064 -3.243 1.00 0.95 H new ATOM 0 HG2 PRO A 20 -6.103 -15.184 -4.188 1.00 1.06 H new ATOM 0 HG3 PRO A 20 -6.043 -14.790 -2.482 1.00 1.06 H new ATOM 0 HD2 PRO A 20 -7.408 -13.269 -4.720 1.00 0.94 H new ATOM 0 HD3 PRO A 20 -8.024 -13.650 -3.125 1.00 0.94 H new ATOM 292 N ALA A 21 -5.047 -10.403 -4.693 1.00 0.54 N ATOM 293 CA ALA A 21 -4.469 -9.286 -5.432 1.00 0.43 C ATOM 294 C ALA A 21 -4.338 -8.055 -4.539 1.00 0.29 C ATOM 295 O ALA A 21 -3.568 -7.144 -4.832 1.00 0.25 O ATOM 296 CB ALA A 21 -5.310 -8.964 -6.657 1.00 0.47 C ATOM 0 H ALA A 21 -6.028 -10.586 -4.905 1.00 0.54 H new ATOM 0 HA ALA A 21 -3.472 -9.578 -5.762 1.00 0.43 H new ATOM 0 HB1 ALA A 21 -4.863 -8.128 -7.196 1.00 0.47 H new ATOM 0 HB2 ALA A 21 -5.351 -9.836 -7.310 1.00 0.47 H new ATOM 0 HB3 ALA A 21 -6.320 -8.697 -6.345 1.00 0.47 H new ATOM 302 N GLU A 22 -5.096 -8.038 -3.452 1.00 0.28 N ATOM 303 CA GLU A 22 -5.046 -6.947 -2.487 1.00 0.22 C ATOM 304 C GLU A 22 -4.308 -7.409 -1.233 1.00 0.20 C ATOM 305 O GLU A 22 -4.164 -8.609 -1.004 1.00 0.25 O ATOM 306 CB GLU A 22 -6.463 -6.472 -2.108 1.00 0.26 C ATOM 307 CG GLU A 22 -7.226 -5.776 -3.232 1.00 0.35 C ATOM 308 CD GLU A 22 -7.731 -6.731 -4.298 1.00 0.92 C ATOM 309 OE1 GLU A 22 -8.534 -7.628 -3.969 1.00 1.41 O ATOM 310 OE2 GLU A 22 -7.304 -6.602 -5.466 1.00 1.28 O ATOM 0 H GLU A 22 -5.760 -8.775 -3.214 1.00 0.28 H new ATOM 0 HA GLU A 22 -4.517 -6.110 -2.943 1.00 0.22 H new ATOM 0 HB2 GLU A 22 -7.042 -7.333 -1.773 1.00 0.26 H new ATOM 0 HB3 GLU A 22 -6.388 -5.789 -1.262 1.00 0.26 H new ATOM 0 HG2 GLU A 22 -8.073 -5.237 -2.807 1.00 0.35 H new ATOM 0 HG3 GLU A 22 -6.577 -5.034 -3.697 1.00 0.35 H new ATOM 315 N VAL A 23 -3.836 -6.469 -0.424 1.00 0.16 N ATOM 316 CA VAL A 23 -3.200 -6.818 0.845 1.00 0.17 C ATOM 317 C VAL A 23 -3.862 -6.102 2.013 1.00 0.16 C ATOM 318 O VAL A 23 -4.517 -5.072 1.842 1.00 0.21 O ATOM 319 CB VAL A 23 -1.684 -6.513 0.861 1.00 0.20 C ATOM 320 CG1 VAL A 23 -0.917 -7.526 0.027 1.00 0.23 C ATOM 321 CG2 VAL A 23 -1.408 -5.099 0.379 1.00 0.20 C ATOM 0 H VAL A 23 -3.879 -5.469 -0.619 1.00 0.16 H new ATOM 0 HA VAL A 23 -3.331 -7.895 0.952 1.00 0.17 H new ATOM 0 HB VAL A 23 -1.338 -6.592 1.892 1.00 0.20 H new ATOM 0 HG11 VAL A 23 0.147 -7.289 0.055 1.00 0.23 H new ATOM 0 HG12 VAL A 23 -1.077 -8.526 0.431 1.00 0.23 H new ATOM 0 HG13 VAL A 23 -1.270 -7.491 -1.004 1.00 0.23 H new ATOM 0 HG21 VAL A 23 -0.335 -4.910 0.400 1.00 0.20 H new ATOM 0 HG22 VAL A 23 -1.777 -4.984 -0.640 1.00 0.20 H new ATOM 0 HG23 VAL A 23 -1.914 -4.387 1.031 1.00 0.20 H new ATOM 331 N THR A 24 -3.698 -6.665 3.199 1.00 0.18 N ATOM 332 CA THR A 24 -4.252 -6.081 4.405 1.00 0.20 C ATOM 333 C THR A 24 -3.240 -5.159 5.080 1.00 0.25 C ATOM 334 O THR A 24 -2.160 -5.593 5.487 1.00 0.36 O ATOM 335 CB THR A 24 -4.689 -7.176 5.392 1.00 0.26 C ATOM 336 OG1 THR A 24 -5.649 -8.043 4.766 1.00 0.31 O ATOM 337 CG2 THR A 24 -5.280 -6.565 6.653 1.00 0.29 C ATOM 0 H THR A 24 -3.182 -7.532 3.350 1.00 0.18 H new ATOM 0 HA THR A 24 -5.124 -5.495 4.116 1.00 0.20 H new ATOM 0 HB THR A 24 -3.811 -7.757 5.674 1.00 0.26 H new ATOM 0 HG1 THR A 24 -5.185 -8.672 4.175 1.00 0.31 H new ATOM 0 HG21 THR A 24 -5.582 -7.360 7.335 1.00 0.29 H new ATOM 0 HG22 THR A 24 -4.533 -5.935 7.137 1.00 0.29 H new ATOM 0 HG23 THR A 24 -6.149 -5.962 6.392 1.00 0.29 H new ATOM 345 N MET A 25 -3.601 -3.892 5.207 1.00 0.24 N ATOM 346 CA MET A 25 -2.727 -2.909 5.835 1.00 0.28 C ATOM 347 C MET A 25 -3.390 -2.334 7.071 1.00 0.21 C ATOM 348 O MET A 25 -4.612 -2.403 7.220 1.00 0.28 O ATOM 349 CB MET A 25 -2.371 -1.780 4.867 1.00 0.37 C ATOM 350 CG MET A 25 -3.559 -0.921 4.450 1.00 0.38 C ATOM 351 SD MET A 25 -3.070 0.649 3.704 1.00 0.60 S ATOM 352 CE MET A 25 -1.849 0.111 2.513 1.00 1.10 C ATOM 0 H MET A 25 -4.493 -3.518 4.884 1.00 0.24 H new ATOM 0 HA MET A 25 -1.806 -3.417 6.120 1.00 0.28 H new ATOM 0 HB2 MET A 25 -1.619 -1.141 5.331 1.00 0.37 H new ATOM 0 HB3 MET A 25 -1.916 -2.211 3.975 1.00 0.37 H new ATOM 0 HG2 MET A 25 -4.172 -1.478 3.741 1.00 0.38 H new ATOM 0 HG3 MET A 25 -4.181 -0.724 5.323 1.00 0.38 H new ATOM 0 HE1 MET A 25 -1.395 0.981 2.039 1.00 1.10 H new ATOM 0 HE2 MET A 25 -1.078 -0.470 3.019 1.00 1.10 H new ATOM 0 HE3 MET A 25 -2.329 -0.507 1.754 1.00 1.10 H new ATOM 360 N LYS A 26 -2.585 -1.766 7.952 1.00 0.24 N ATOM 361 CA LYS A 26 -3.090 -1.235 9.204 1.00 0.24 C ATOM 362 C LYS A 26 -2.562 0.172 9.404 1.00 0.14 C ATOM 363 O LYS A 26 -1.450 0.489 8.979 1.00 0.17 O ATOM 364 CB LYS A 26 -2.683 -2.120 10.403 1.00 0.42 C ATOM 365 CG LYS A 26 -3.038 -3.599 10.257 1.00 0.72 C ATOM 366 CD LYS A 26 -1.984 -4.343 9.448 1.00 0.82 C ATOM 367 CE LYS A 26 -2.354 -5.791 9.192 1.00 1.86 C ATOM 368 NZ LYS A 26 -1.323 -6.473 8.363 1.00 2.97 N ATOM 0 H LYS A 26 -1.579 -1.661 7.823 1.00 0.24 H new ATOM 0 HA LYS A 26 -4.179 -1.223 9.153 1.00 0.24 H new ATOM 0 HB2 LYS A 26 -1.607 -2.032 10.553 1.00 0.42 H new ATOM 0 HB3 LYS A 26 -3.163 -1.733 11.302 1.00 0.42 H new ATOM 0 HG2 LYS A 26 -3.129 -4.053 11.244 1.00 0.72 H new ATOM 0 HG3 LYS A 26 -4.009 -3.696 9.771 1.00 0.72 H new ATOM 0 HD2 LYS A 26 -1.839 -3.836 8.494 1.00 0.82 H new ATOM 0 HD3 LYS A 26 -1.032 -4.304 9.977 1.00 0.82 H new ATOM 0 HE2 LYS A 26 -2.464 -6.314 10.142 1.00 1.86 H new ATOM 0 HE3 LYS A 26 -3.319 -5.839 8.688 1.00 1.86 H new ATOM 0 HZ1 LYS A 26 -1.386 -7.501 8.507 1.00 2.97 H new ATOM 0 HZ2 LYS A 26 -1.483 -6.253 7.359 1.00 2.97 H new ATOM 0 HZ3 LYS A 26 -0.378 -6.142 8.643 1.00 2.97 H new ATOM 378 N LYS A 27 -3.372 1.012 10.028 1.00 0.17 N ATOM 379 CA LYS A 27 -2.980 2.382 10.332 1.00 0.21 C ATOM 380 C LYS A 27 -1.666 2.402 11.109 1.00 0.18 C ATOM 381 O LYS A 27 -1.583 1.898 12.231 1.00 0.24 O ATOM 382 CB LYS A 27 -4.108 3.077 11.118 1.00 0.34 C ATOM 383 CG LYS A 27 -3.685 4.290 11.940 1.00 0.76 C ATOM 384 CD LYS A 27 -3.098 5.404 11.094 1.00 1.95 C ATOM 385 CE LYS A 27 -2.801 6.623 11.948 1.00 2.75 C ATOM 386 NZ LYS A 27 -1.993 7.634 11.223 1.00 3.98 N ATOM 0 H LYS A 27 -4.313 0.768 10.337 1.00 0.17 H new ATOM 0 HA LYS A 27 -2.819 2.928 9.402 1.00 0.21 H new ATOM 0 HB2 LYS A 27 -4.879 3.388 10.414 1.00 0.34 H new ATOM 0 HB3 LYS A 27 -4.564 2.347 11.787 1.00 0.34 H new ATOM 0 HG2 LYS A 27 -4.548 4.672 12.485 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -2.950 3.980 12.683 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -2.183 5.059 10.613 1.00 1.95 H new ATOM 0 HD3 LYS A 27 -3.795 5.671 10.300 1.00 1.95 H new ATOM 0 HE2 LYS A 27 -3.739 7.075 12.272 1.00 2.75 H new ATOM 0 HE3 LYS A 27 -2.269 6.313 12.848 1.00 2.75 H new ATOM 0 HZ1 LYS A 27 -1.815 8.448 11.846 1.00 3.98 H new ATOM 0 HZ2 LYS A 27 -1.086 7.213 10.936 1.00 3.98 H new ATOM 0 HZ3 LYS A 27 -2.510 7.951 10.378 1.00 3.98 H new ATOM 396 N GLY A 28 -0.643 2.983 10.495 1.00 0.21 N ATOM 397 CA GLY A 28 0.672 3.012 11.104 1.00 0.26 C ATOM 398 C GLY A 28 1.706 2.226 10.321 1.00 0.25 C ATOM 399 O GLY A 28 2.881 2.207 10.681 1.00 0.40 O ATOM 0 H GLY A 28 -0.702 3.436 9.583 1.00 0.21 H new ATOM 0 HA2 GLY A 28 1.002 4.047 11.194 1.00 0.26 H new ATOM 0 HA3 GLY A 28 0.607 2.610 12.115 1.00 0.26 H new ATOM 403 N ASP A 29 1.278 1.559 9.258 1.00 0.23 N ATOM 404 CA ASP A 29 2.197 0.823 8.401 1.00 0.24 C ATOM 405 C ASP A 29 2.769 1.723 7.321 1.00 0.20 C ATOM 406 O ASP A 29 2.083 2.606 6.802 1.00 0.20 O ATOM 407 CB ASP A 29 1.513 -0.381 7.745 1.00 0.29 C ATOM 408 CG ASP A 29 1.467 -1.594 8.645 1.00 0.66 C ATOM 409 OD1 ASP A 29 2.506 -1.938 9.244 1.00 1.08 O ATOM 410 OD2 ASP A 29 0.381 -2.196 8.783 1.00 1.39 O ATOM 0 H ASP A 29 0.301 1.512 8.969 1.00 0.23 H new ATOM 0 HA ASP A 29 3.005 0.462 9.037 1.00 0.24 H new ATOM 0 HB2 ASP A 29 0.497 -0.106 7.463 1.00 0.29 H new ATOM 0 HB3 ASP A 29 2.041 -0.636 6.826 1.00 0.29 H new ATOM 414 N ILE A 30 4.033 1.502 7.000 1.00 0.22 N ATOM 415 CA ILE A 30 4.685 2.213 5.915 1.00 0.20 C ATOM 416 C ILE A 30 4.807 1.278 4.718 1.00 0.21 C ATOM 417 O ILE A 30 5.516 0.268 4.760 1.00 0.28 O ATOM 418 CB ILE A 30 6.084 2.767 6.313 1.00 0.27 C ATOM 419 CG1 ILE A 30 5.972 3.967 7.274 1.00 0.31 C ATOM 420 CG2 ILE A 30 6.875 3.173 5.073 1.00 0.32 C ATOM 421 CD1 ILE A 30 5.363 3.644 8.626 1.00 0.28 C ATOM 0 H ILE A 30 4.631 0.830 7.480 1.00 0.22 H new ATOM 0 HA ILE A 30 4.072 3.078 5.663 1.00 0.20 H new ATOM 0 HB ILE A 30 6.611 1.966 6.831 1.00 0.27 H new ATOM 0 HG12 ILE A 30 6.967 4.384 7.430 1.00 0.31 H new ATOM 0 HG13 ILE A 30 5.372 4.742 6.797 1.00 0.31 H new ATOM 0 HG21 ILE A 30 7.850 3.558 5.373 1.00 0.32 H new ATOM 0 HG22 ILE A 30 7.010 2.305 4.427 1.00 0.32 H new ATOM 0 HG23 ILE A 30 6.331 3.947 4.531 1.00 0.32 H new ATOM 0 HD11 ILE A 30 5.325 4.548 9.233 1.00 0.28 H new ATOM 0 HD12 ILE A 30 4.353 3.257 8.487 1.00 0.28 H new ATOM 0 HD13 ILE A 30 5.973 2.894 9.130 1.00 0.28 H new ATOM 432 N LEU A 31 4.083 1.607 3.667 1.00 0.18 N ATOM 433 CA LEU A 31 3.988 0.750 2.498 1.00 0.25 C ATOM 434 C LEU A 31 4.953 1.196 1.414 1.00 0.17 C ATOM 435 O LEU A 31 5.192 2.390 1.227 1.00 0.17 O ATOM 436 CB LEU A 31 2.562 0.760 1.939 1.00 0.40 C ATOM 437 CG LEU A 31 1.542 -0.148 2.638 1.00 0.30 C ATOM 438 CD1 LEU A 31 1.865 -1.599 2.366 1.00 0.54 C ATOM 439 CD2 LEU A 31 1.484 0.119 4.137 1.00 0.38 C ATOM 0 H LEU A 31 3.546 2.471 3.597 1.00 0.18 H new ATOM 0 HA LEU A 31 4.249 -0.261 2.809 1.00 0.25 H new ATOM 0 HB2 LEU A 31 2.189 1.783 1.977 1.00 0.40 H new ATOM 0 HB3 LEU A 31 2.607 0.476 0.888 1.00 0.40 H new ATOM 0 HG LEU A 31 0.557 0.078 2.230 1.00 0.30 H new ATOM 0 HD11 LEU A 31 1.135 -2.234 2.867 1.00 0.54 H new ATOM 0 HD12 LEU A 31 1.831 -1.784 1.292 1.00 0.54 H new ATOM 0 HD13 LEU A 31 2.862 -1.826 2.742 1.00 0.54 H new ATOM 0 HD21 LEU A 31 0.750 -0.543 4.596 1.00 0.38 H new ATOM 0 HD22 LEU A 31 2.464 -0.064 4.577 1.00 0.38 H new ATOM 0 HD23 LEU A 31 1.196 1.156 4.311 1.00 0.38 H new ATOM 450 N THR A 32 5.505 0.227 0.719 1.00 0.18 N ATOM 451 CA THR A 32 6.334 0.491 -0.439 1.00 0.17 C ATOM 452 C THR A 32 5.471 0.607 -1.687 1.00 0.15 C ATOM 453 O THR A 32 4.699 -0.297 -1.989 1.00 0.23 O ATOM 454 CB THR A 32 7.346 -0.638 -0.656 1.00 0.24 C ATOM 455 OG1 THR A 32 7.910 -1.037 0.597 1.00 0.37 O ATOM 456 CG2 THR A 32 8.446 -0.184 -1.601 1.00 0.27 C ATOM 0 H THR A 32 5.394 -0.763 0.938 1.00 0.18 H new ATOM 0 HA THR A 32 6.865 1.426 -0.259 1.00 0.17 H new ATOM 0 HB THR A 32 6.831 -1.490 -1.101 1.00 0.24 H new ATOM 0 HG1 THR A 32 8.349 -1.907 0.496 1.00 0.37 H new ATOM 0 HG21 THR A 32 9.159 -0.996 -1.747 1.00 0.27 H new ATOM 0 HG22 THR A 32 8.010 0.093 -2.561 1.00 0.27 H new ATOM 0 HG23 THR A 32 8.960 0.677 -1.174 1.00 0.27 H new ATOM 464 N LEU A 33 5.600 1.707 -2.407 1.00 0.15 N ATOM 465 CA LEU A 33 4.841 1.892 -3.633 1.00 0.17 C ATOM 466 C LEU A 33 5.490 1.158 -4.791 1.00 0.18 C ATOM 467 O LEU A 33 6.636 1.428 -5.156 1.00 0.26 O ATOM 468 CB LEU A 33 4.688 3.369 -3.970 1.00 0.22 C ATOM 469 CG LEU A 33 3.462 4.038 -3.361 1.00 0.16 C ATOM 470 CD1 LEU A 33 3.474 5.521 -3.660 1.00 0.23 C ATOM 471 CD2 LEU A 33 2.188 3.398 -3.893 1.00 0.23 C ATOM 0 H LEU A 33 6.219 2.482 -2.167 1.00 0.15 H new ATOM 0 HA LEU A 33 3.849 1.473 -3.468 1.00 0.17 H new ATOM 0 HB2 LEU A 33 5.579 3.899 -3.633 1.00 0.22 H new ATOM 0 HB3 LEU A 33 4.644 3.478 -5.054 1.00 0.22 H new ATOM 0 HG LEU A 33 3.490 3.900 -2.280 1.00 0.16 H new ATOM 0 HD11 LEU A 33 2.593 5.988 -3.220 1.00 0.23 H new ATOM 0 HD12 LEU A 33 4.373 5.970 -3.237 1.00 0.23 H new ATOM 0 HD13 LEU A 33 3.465 5.675 -4.739 1.00 0.23 H new ATOM 0 HD21 LEU A 33 1.322 3.887 -3.448 1.00 0.23 H new ATOM 0 HD22 LEU A 33 2.150 3.509 -4.977 1.00 0.23 H new ATOM 0 HD23 LEU A 33 2.178 2.339 -3.636 1.00 0.23 H new ATOM 482 N LEU A 34 4.750 0.224 -5.354 1.00 0.17 N ATOM 483 CA LEU A 34 5.223 -0.564 -6.475 1.00 0.18 C ATOM 484 C LEU A 34 4.633 -0.026 -7.774 1.00 0.21 C ATOM 485 O LEU A 34 5.299 0.006 -8.811 1.00 0.27 O ATOM 486 CB LEU A 34 4.818 -2.024 -6.275 1.00 0.18 C ATOM 487 CG LEU A 34 5.166 -2.605 -4.903 1.00 0.18 C ATOM 488 CD1 LEU A 34 4.632 -4.020 -4.778 1.00 0.20 C ATOM 489 CD2 LEU A 34 6.672 -2.583 -4.671 1.00 0.20 C ATOM 0 H LEU A 34 3.805 -0.010 -5.048 1.00 0.17 H new ATOM 0 HA LEU A 34 6.309 -0.499 -6.533 1.00 0.18 H new ATOM 0 HB2 LEU A 34 3.743 -2.112 -6.429 1.00 0.18 H new ATOM 0 HB3 LEU A 34 5.301 -2.629 -7.043 1.00 0.18 H new ATOM 0 HG LEU A 34 4.695 -1.985 -4.140 1.00 0.18 H new ATOM 0 HD11 LEU A 34 4.887 -4.420 -3.797 1.00 0.20 H new ATOM 0 HD12 LEU A 34 3.548 -4.012 -4.896 1.00 0.20 H new ATOM 0 HD13 LEU A 34 5.076 -4.646 -5.552 1.00 0.20 H new ATOM 0 HD21 LEU A 34 6.895 -3.001 -3.689 1.00 0.20 H new ATOM 0 HD22 LEU A 34 7.167 -3.177 -5.439 1.00 0.20 H new ATOM 0 HD23 LEU A 34 7.032 -1.555 -4.718 1.00 0.20 H new ATOM 500 N ASN A 35 3.376 0.394 -7.704 1.00 0.24 N ATOM 501 CA ASN A 35 2.689 0.972 -8.852 1.00 0.27 C ATOM 502 C ASN A 35 1.642 1.962 -8.377 1.00 0.22 C ATOM 503 O ASN A 35 0.760 1.608 -7.595 1.00 0.25 O ATOM 504 CB ASN A 35 2.009 -0.114 -9.682 1.00 0.35 C ATOM 505 CG ASN A 35 1.620 0.360 -11.069 1.00 0.41 C ATOM 506 OD1 ASN A 35 0.565 0.963 -11.265 1.00 0.53 O ATOM 507 ND2 ASN A 35 2.462 0.058 -12.047 1.00 0.82 N ATOM 0 H ASN A 35 2.808 0.344 -6.858 1.00 0.24 H new ATOM 0 HA ASN A 35 3.428 1.479 -9.472 1.00 0.27 H new ATOM 0 HB2 ASN A 35 2.679 -0.969 -9.770 1.00 0.35 H new ATOM 0 HB3 ASN A 35 1.118 -0.460 -9.158 1.00 0.35 H new ATOM 0 HD21 ASN A 35 2.246 0.327 -13.007 1.00 0.82 H new ATOM 0 HD22 ASN A 35 3.326 -0.443 -11.840 1.00 0.82 H new ATOM 513 N SER A 36 1.740 3.192 -8.837 1.00 0.23 N ATOM 514 CA SER A 36 0.807 4.221 -8.433 1.00 0.22 C ATOM 515 C SER A 36 0.325 5.034 -9.632 1.00 0.26 C ATOM 516 O SER A 36 -0.092 6.185 -9.488 1.00 0.31 O ATOM 517 CB SER A 36 1.466 5.122 -7.389 1.00 0.29 C ATOM 518 OG SER A 36 2.792 5.458 -7.770 1.00 0.64 O ATOM 0 H SER A 36 2.458 3.503 -9.492 1.00 0.23 H new ATOM 0 HA SER A 36 -0.070 3.747 -7.993 1.00 0.22 H new ATOM 0 HB2 SER A 36 0.878 6.031 -7.265 1.00 0.29 H new ATOM 0 HB3 SER A 36 1.478 4.617 -6.423 1.00 0.29 H new ATOM 0 HG SER A 36 3.192 6.036 -7.087 1.00 0.64 H new ATOM 523 N THR A 37 0.353 4.424 -10.820 1.00 0.28 N ATOM 524 CA THR A 37 -0.132 5.103 -12.016 1.00 0.35 C ATOM 525 C THR A 37 -1.654 5.028 -12.083 1.00 0.30 C ATOM 526 O THR A 37 -2.285 5.648 -12.942 1.00 0.36 O ATOM 527 CB THR A 37 0.482 4.531 -13.318 1.00 0.44 C ATOM 528 OG1 THR A 37 0.161 5.387 -14.424 1.00 0.54 O ATOM 529 CG2 THR A 37 -0.028 3.126 -13.612 1.00 0.46 C ATOM 0 H THR A 37 0.701 3.478 -10.975 1.00 0.28 H new ATOM 0 HA THR A 37 0.184 6.143 -11.940 1.00 0.35 H new ATOM 0 HB THR A 37 1.562 4.482 -13.179 1.00 0.44 H new ATOM 0 HG1 THR A 37 -0.747 5.739 -14.313 1.00 0.54 H new ATOM 0 HG21 THR A 37 0.426 2.760 -14.533 1.00 0.46 H new ATOM 0 HG22 THR A 37 0.237 2.463 -12.788 1.00 0.46 H new ATOM 0 HG23 THR A 37 -1.112 3.149 -13.725 1.00 0.46 H new ATOM 537 N ASN A 38 -2.229 4.259 -11.171 1.00 0.25 N ATOM 538 CA ASN A 38 -3.671 4.179 -11.015 1.00 0.25 C ATOM 539 C ASN A 38 -4.082 5.221 -9.987 1.00 0.27 C ATOM 540 O ASN A 38 -3.355 5.455 -9.028 1.00 0.39 O ATOM 541 CB ASN A 38 -4.062 2.769 -10.555 1.00 0.30 C ATOM 542 CG ASN A 38 -5.556 2.478 -10.620 1.00 0.28 C ATOM 543 OD1 ASN A 38 -6.393 3.372 -10.491 1.00 0.34 O ATOM 544 ND2 ASN A 38 -5.899 1.210 -10.798 1.00 0.32 N ATOM 0 H ASN A 38 -1.708 3.673 -10.519 1.00 0.25 H new ATOM 0 HA ASN A 38 -4.179 4.373 -11.959 1.00 0.25 H new ATOM 0 HB2 ASN A 38 -3.535 2.040 -11.170 1.00 0.30 H new ATOM 0 HB3 ASN A 38 -3.721 2.627 -9.530 1.00 0.30 H new ATOM 0 HD21 ASN A 38 -6.884 0.948 -10.832 1.00 0.32 H new ATOM 0 HD22 ASN A 38 -5.178 0.496 -10.901 1.00 0.32 H new ATOM 550 N LYS A 39 -5.214 5.867 -10.184 1.00 0.26 N ATOM 551 CA LYS A 39 -5.602 6.959 -9.302 1.00 0.32 C ATOM 552 C LYS A 39 -6.539 6.501 -8.187 1.00 0.29 C ATOM 553 O LYS A 39 -6.869 7.279 -7.291 1.00 0.38 O ATOM 554 CB LYS A 39 -6.238 8.116 -10.082 1.00 0.47 C ATOM 555 CG LYS A 39 -7.446 7.734 -10.925 1.00 1.09 C ATOM 556 CD LYS A 39 -8.508 8.815 -10.877 1.00 1.58 C ATOM 557 CE LYS A 39 -9.104 8.930 -9.480 1.00 2.48 C ATOM 558 NZ LYS A 39 -10.140 9.990 -9.396 1.00 3.29 N ATOM 0 H LYS A 39 -5.875 5.662 -10.934 1.00 0.26 H new ATOM 0 HA LYS A 39 -4.682 7.315 -8.839 1.00 0.32 H new ATOM 0 HB2 LYS A 39 -6.537 8.890 -9.375 1.00 0.47 H new ATOM 0 HB3 LYS A 39 -5.482 8.554 -10.734 1.00 0.47 H new ATOM 0 HG2 LYS A 39 -7.136 7.570 -11.957 1.00 1.09 H new ATOM 0 HG3 LYS A 39 -7.863 6.794 -10.564 1.00 1.09 H new ATOM 0 HD2 LYS A 39 -8.074 9.770 -11.171 1.00 1.58 H new ATOM 0 HD3 LYS A 39 -9.296 8.588 -11.595 1.00 1.58 H new ATOM 0 HE2 LYS A 39 -9.542 7.974 -9.194 1.00 2.48 H new ATOM 0 HE3 LYS A 39 -8.310 9.144 -8.765 1.00 2.48 H new ATOM 0 HZ1 LYS A 39 -10.517 10.031 -8.427 1.00 3.29 H new ATOM 0 HZ2 LYS A 39 -9.718 10.908 -9.643 1.00 3.29 H new ATOM 0 HZ3 LYS A 39 -10.912 9.774 -10.059 1.00 3.29 H new ATOM 568 N ASP A 40 -6.962 5.245 -8.226 1.00 0.25 N ATOM 569 CA ASP A 40 -7.864 4.731 -7.200 1.00 0.26 C ATOM 570 C ASP A 40 -7.194 3.627 -6.394 1.00 0.19 C ATOM 571 O ASP A 40 -7.437 3.484 -5.193 1.00 0.21 O ATOM 572 CB ASP A 40 -9.165 4.210 -7.822 1.00 0.33 C ATOM 573 CG ASP A 40 -9.982 5.307 -8.482 1.00 0.90 C ATOM 574 OD1 ASP A 40 -10.773 5.976 -7.783 1.00 1.08 O ATOM 575 OD2 ASP A 40 -9.843 5.500 -9.708 1.00 1.47 O ATOM 0 H ASP A 40 -6.701 4.570 -8.945 1.00 0.25 H new ATOM 0 HA ASP A 40 -8.106 5.556 -6.530 1.00 0.26 H new ATOM 0 HB2 ASP A 40 -8.928 3.445 -8.561 1.00 0.33 H new ATOM 0 HB3 ASP A 40 -9.766 3.731 -7.049 1.00 0.33 H new ATOM 579 N TRP A 41 -6.337 2.858 -7.049 1.00 0.15 N ATOM 580 CA TRP A 41 -5.674 1.734 -6.405 1.00 0.13 C ATOM 581 C TRP A 41 -4.166 1.838 -6.560 1.00 0.12 C ATOM 582 O TRP A 41 -3.664 2.055 -7.660 1.00 0.15 O ATOM 583 CB TRP A 41 -6.154 0.408 -7.002 1.00 0.16 C ATOM 584 CG TRP A 41 -7.611 0.137 -6.784 1.00 0.19 C ATOM 585 CD1 TRP A 41 -8.641 0.514 -7.592 1.00 0.24 C ATOM 586 CD2 TRP A 41 -8.196 -0.571 -5.687 1.00 0.20 C ATOM 587 NE1 TRP A 41 -9.834 0.072 -7.074 1.00 0.28 N ATOM 588 CE2 TRP A 41 -9.587 -0.593 -5.900 1.00 0.25 C ATOM 589 CE3 TRP A 41 -7.680 -1.191 -4.545 1.00 0.19 C ATOM 590 CZ2 TRP A 41 -10.465 -1.211 -5.017 1.00 0.27 C ATOM 591 CZ3 TRP A 41 -8.555 -1.803 -3.668 1.00 0.22 C ATOM 592 CH2 TRP A 41 -9.933 -1.809 -3.907 1.00 0.26 C ATOM 0 H TRP A 41 -6.084 2.992 -8.028 1.00 0.15 H new ATOM 0 HA TRP A 41 -5.927 1.762 -5.345 1.00 0.13 H new ATOM 0 HB2 TRP A 41 -5.951 0.408 -8.073 1.00 0.16 H new ATOM 0 HB3 TRP A 41 -5.574 -0.406 -6.567 1.00 0.16 H new ATOM 0 HD1 TRP A 41 -8.535 1.078 -8.507 1.00 0.24 H new ATOM 0 HE1 TRP A 41 -10.753 0.215 -7.493 1.00 0.28 H new ATOM 0 HE3 TRP A 41 -6.617 -1.192 -4.352 1.00 0.19 H new ATOM 0 HZ2 TRP A 41 -11.529 -1.219 -5.201 1.00 0.27 H new ATOM 0 HZ3 TRP A 41 -8.168 -2.285 -2.782 1.00 0.22 H new ATOM 0 HH2 TRP A 41 -10.590 -2.295 -3.201 1.00 0.26 H new ATOM 602 N TRP A 42 -3.450 1.687 -5.460 1.00 0.10 N ATOM 603 CA TRP A 42 -2.001 1.716 -5.490 1.00 0.11 C ATOM 604 C TRP A 42 -1.450 0.362 -5.069 1.00 0.12 C ATOM 605 O TRP A 42 -1.771 -0.142 -3.993 1.00 0.17 O ATOM 606 CB TRP A 42 -1.454 2.832 -4.583 1.00 0.12 C ATOM 607 CG TRP A 42 -1.587 4.205 -5.184 1.00 0.13 C ATOM 608 CD1 TRP A 42 -2.178 4.520 -6.365 1.00 0.13 C ATOM 609 CD2 TRP A 42 -1.115 5.445 -4.638 1.00 0.16 C ATOM 610 NE1 TRP A 42 -2.096 5.867 -6.597 1.00 0.16 N ATOM 611 CE2 TRP A 42 -1.453 6.460 -5.549 1.00 0.19 C ATOM 612 CE3 TRP A 42 -0.440 5.794 -3.471 1.00 0.19 C ATOM 613 CZ2 TRP A 42 -1.136 7.795 -5.329 1.00 0.24 C ATOM 614 CZ3 TRP A 42 -0.127 7.122 -3.250 1.00 0.24 C ATOM 615 CH2 TRP A 42 -0.475 8.107 -4.175 1.00 0.26 C ATOM 0 H TRP A 42 -3.851 1.543 -4.533 1.00 0.10 H new ATOM 0 HA TRP A 42 -1.677 1.928 -6.509 1.00 0.11 H new ATOM 0 HB2 TRP A 42 -1.982 2.807 -3.630 1.00 0.12 H new ATOM 0 HB3 TRP A 42 -0.403 2.636 -4.371 1.00 0.12 H new ATOM 0 HD1 TRP A 42 -2.647 3.808 -7.028 1.00 0.13 H new ATOM 0 HE1 TRP A 42 -2.457 6.349 -7.420 1.00 0.16 H new ATOM 0 HE3 TRP A 42 -0.165 5.039 -2.750 1.00 0.19 H new ATOM 0 HZ2 TRP A 42 -1.403 8.559 -6.045 1.00 0.24 H new ATOM 0 HZ3 TRP A 42 0.395 7.402 -2.347 1.00 0.24 H new ATOM 0 HH2 TRP A 42 -0.217 9.136 -3.975 1.00 0.26 H new ATOM 625 N LYS A 43 -0.649 -0.239 -5.937 1.00 0.14 N ATOM 626 CA LYS A 43 -0.042 -1.524 -5.637 1.00 0.17 C ATOM 627 C LYS A 43 1.161 -1.308 -4.739 1.00 0.13 C ATOM 628 O LYS A 43 2.118 -0.635 -5.125 1.00 0.16 O ATOM 629 CB LYS A 43 0.378 -2.248 -6.920 1.00 0.27 C ATOM 630 CG LYS A 43 0.994 -3.620 -6.678 1.00 0.29 C ATOM 631 CD LYS A 43 1.340 -4.336 -7.986 1.00 0.47 C ATOM 632 CE LYS A 43 1.803 -3.385 -9.089 1.00 0.94 C ATOM 633 NZ LYS A 43 2.072 -4.103 -10.360 1.00 1.75 N ATOM 0 H LYS A 43 -0.406 0.142 -6.851 1.00 0.14 H new ATOM 0 HA LYS A 43 -0.775 -2.150 -5.127 1.00 0.17 H new ATOM 0 HB2 LYS A 43 -0.494 -2.360 -7.565 1.00 0.27 H new ATOM 0 HB3 LYS A 43 1.095 -1.628 -7.458 1.00 0.27 H new ATOM 0 HG2 LYS A 43 1.896 -3.511 -6.076 1.00 0.29 H new ATOM 0 HG3 LYS A 43 0.299 -4.232 -6.103 1.00 0.29 H new ATOM 0 HD2 LYS A 43 2.124 -5.069 -7.795 1.00 0.47 H new ATOM 0 HD3 LYS A 43 0.466 -4.887 -8.333 1.00 0.47 H new ATOM 0 HE2 LYS A 43 1.041 -2.624 -9.256 1.00 0.94 H new ATOM 0 HE3 LYS A 43 2.706 -2.867 -8.766 1.00 0.94 H new ATOM 0 HZ1 LYS A 43 2.384 -3.424 -11.083 1.00 1.75 H new ATOM 0 HZ2 LYS A 43 2.817 -4.812 -10.207 1.00 1.75 H new ATOM 0 HZ3 LYS A 43 1.204 -4.577 -10.681 1.00 1.75 H new ATOM 643 N VAL A 44 1.102 -1.860 -3.545 1.00 0.13 N ATOM 644 CA VAL A 44 2.132 -1.631 -2.554 1.00 0.12 C ATOM 645 C VAL A 44 2.663 -2.934 -1.981 1.00 0.12 C ATOM 646 O VAL A 44 2.119 -4.011 -2.232 1.00 0.16 O ATOM 647 CB VAL A 44 1.613 -0.761 -1.391 1.00 0.14 C ATOM 648 CG1 VAL A 44 1.305 0.650 -1.862 1.00 0.20 C ATOM 649 CG2 VAL A 44 0.386 -1.400 -0.757 1.00 0.17 C ATOM 0 H VAL A 44 0.348 -2.473 -3.237 1.00 0.13 H new ATOM 0 HA VAL A 44 2.938 -1.109 -3.070 1.00 0.12 H new ATOM 0 HB VAL A 44 2.397 -0.697 -0.636 1.00 0.14 H new ATOM 0 HG11 VAL A 44 0.941 1.242 -1.023 1.00 0.20 H new ATOM 0 HG12 VAL A 44 2.211 1.106 -2.262 1.00 0.20 H new ATOM 0 HG13 VAL A 44 0.542 0.616 -2.640 1.00 0.20 H new ATOM 0 HG21 VAL A 44 0.032 -0.774 0.062 1.00 0.17 H new ATOM 0 HG22 VAL A 44 -0.401 -1.498 -1.505 1.00 0.17 H new ATOM 0 HG23 VAL A 44 0.647 -2.386 -0.373 1.00 0.17 H new ATOM 659 N GLU A 45 3.730 -2.813 -1.217 1.00 0.16 N ATOM 660 CA GLU A 45 4.343 -3.943 -0.552 1.00 0.24 C ATOM 661 C GLU A 45 4.433 -3.693 0.948 1.00 0.25 C ATOM 662 O GLU A 45 4.950 -2.661 1.383 1.00 0.27 O ATOM 663 CB GLU A 45 5.748 -4.176 -1.113 1.00 0.39 C ATOM 664 CG GLU A 45 6.529 -5.248 -0.376 1.00 0.58 C ATOM 665 CD GLU A 45 7.978 -5.297 -0.802 1.00 0.81 C ATOM 666 OE1 GLU A 45 8.744 -4.386 -0.419 1.00 1.06 O ATOM 667 OE2 GLU A 45 8.356 -6.242 -1.525 1.00 0.94 O ATOM 0 H GLU A 45 4.198 -1.924 -1.040 1.00 0.16 H new ATOM 0 HA GLU A 45 3.727 -4.825 -0.729 1.00 0.24 H new ATOM 0 HB2 GLU A 45 5.668 -4.455 -2.164 1.00 0.39 H new ATOM 0 HB3 GLU A 45 6.306 -3.240 -1.073 1.00 0.39 H new ATOM 0 HG2 GLU A 45 6.474 -5.062 0.697 1.00 0.58 H new ATOM 0 HG3 GLU A 45 6.067 -6.219 -0.555 1.00 0.58 H new ATOM 672 N VAL A 46 3.907 -4.622 1.730 1.00 0.29 N ATOM 673 CA VAL A 46 4.106 -4.599 3.170 1.00 0.36 C ATOM 674 C VAL A 46 5.064 -5.690 3.551 1.00 0.47 C ATOM 675 O VAL A 46 4.714 -6.860 3.434 1.00 0.62 O ATOM 676 CB VAL A 46 2.823 -4.825 3.988 1.00 0.39 C ATOM 677 CG1 VAL A 46 2.525 -3.615 4.851 1.00 0.42 C ATOM 678 CG2 VAL A 46 1.655 -5.182 3.093 1.00 0.40 C ATOM 0 H VAL A 46 3.340 -5.400 1.393 1.00 0.29 H new ATOM 0 HA VAL A 46 4.479 -3.601 3.400 1.00 0.36 H new ATOM 0 HB VAL A 46 2.983 -5.675 4.651 1.00 0.39 H new ATOM 0 HG11 VAL A 46 1.614 -3.792 5.423 1.00 0.42 H new ATOM 0 HG12 VAL A 46 3.356 -3.443 5.535 1.00 0.42 H new ATOM 0 HG13 VAL A 46 2.391 -2.739 4.216 1.00 0.42 H new ATOM 0 HG21 VAL A 46 0.764 -5.335 3.702 1.00 0.40 H new ATOM 0 HG22 VAL A 46 1.477 -4.371 2.386 1.00 0.40 H new ATOM 0 HG23 VAL A 46 1.882 -6.097 2.546 1.00 0.40 H new ATOM 688 N ASN A 47 6.254 -5.287 3.985 1.00 0.64 N ATOM 689 CA ASN A 47 7.348 -6.177 4.405 1.00 0.80 C ATOM 690 C ASN A 47 7.807 -7.124 3.293 1.00 0.79 C ATOM 691 O ASN A 47 8.976 -7.125 2.904 1.00 1.08 O ATOM 692 CB ASN A 47 7.027 -6.942 5.714 1.00 0.94 C ATOM 693 CG ASN A 47 5.867 -7.932 5.670 1.00 1.34 C ATOM 694 OD1 ASN A 47 6.034 -9.078 5.251 1.00 2.23 O ATOM 695 ND2 ASN A 47 4.702 -7.521 6.158 1.00 1.20 N ATOM 0 H ASN A 47 6.499 -4.300 4.059 1.00 0.64 H new ATOM 0 HA ASN A 47 8.191 -5.520 4.621 1.00 0.80 H new ATOM 0 HB2 ASN A 47 7.923 -7.483 6.019 1.00 0.94 H new ATOM 0 HB3 ASN A 47 6.817 -6.208 6.493 1.00 0.94 H new ATOM 0 HD21 ASN A 47 3.910 -8.162 6.194 1.00 1.20 H new ATOM 0 HD22 ASN A 47 4.600 -6.564 6.496 1.00 1.20 H new ATOM 701 N ASP A 48 6.885 -7.908 2.788 1.00 0.75 N ATOM 702 CA ASP A 48 7.159 -8.854 1.702 1.00 0.75 C ATOM 703 C ASP A 48 5.927 -9.036 0.815 1.00 0.61 C ATOM 704 O ASP A 48 6.025 -9.508 -0.320 1.00 0.73 O ATOM 705 CB ASP A 48 7.584 -10.215 2.271 1.00 0.89 C ATOM 706 CG ASP A 48 7.965 -11.211 1.189 1.00 1.66 C ATOM 707 OD1 ASP A 48 9.141 -11.222 0.769 1.00 2.20 O ATOM 708 OD2 ASP A 48 7.086 -11.980 0.745 1.00 2.11 O ATOM 0 H ASP A 48 5.917 -7.918 3.111 1.00 0.75 H new ATOM 0 HA ASP A 48 7.970 -8.446 1.100 1.00 0.75 H new ATOM 0 HB2 ASP A 48 8.430 -10.075 2.944 1.00 0.89 H new ATOM 0 HB3 ASP A 48 6.768 -10.626 2.866 1.00 0.89 H new ATOM 712 N ARG A 49 4.770 -8.631 1.318 1.00 0.47 N ATOM 713 CA ARG A 49 3.510 -8.930 0.653 1.00 0.43 C ATOM 714 C ARG A 49 3.154 -7.850 -0.357 1.00 0.32 C ATOM 715 O ARG A 49 3.011 -6.680 -0.004 1.00 0.35 O ATOM 716 CB ARG A 49 2.383 -9.088 1.677 1.00 0.55 C ATOM 717 CG ARG A 49 2.565 -10.259 2.644 1.00 0.70 C ATOM 718 CD ARG A 49 2.566 -11.603 1.929 1.00 0.82 C ATOM 719 NE ARG A 49 3.786 -11.829 1.147 1.00 1.03 N ATOM 720 CZ ARG A 49 3.799 -12.364 -0.074 1.00 1.69 C ATOM 721 NH1 ARG A 49 2.660 -12.710 -0.665 1.00 2.15 N ATOM 722 NH2 ARG A 49 4.951 -12.546 -0.706 1.00 2.06 N ATOM 0 H ARG A 49 4.677 -8.096 2.182 1.00 0.47 H new ATOM 0 HA ARG A 49 3.631 -9.872 0.118 1.00 0.43 H new ATOM 0 HB2 ARG A 49 2.301 -8.167 2.253 1.00 0.55 H new ATOM 0 HB3 ARG A 49 1.441 -9.216 1.145 1.00 0.55 H new ATOM 0 HG2 ARG A 49 3.503 -10.137 3.186 1.00 0.70 H new ATOM 0 HG3 ARG A 49 1.765 -10.244 3.384 1.00 0.70 H new ATOM 0 HD2 ARG A 49 2.458 -12.401 2.664 1.00 0.82 H new ATOM 0 HD3 ARG A 49 1.701 -11.659 1.268 1.00 0.82 H new ATOM 0 HE ARG A 49 4.678 -11.561 1.562 1.00 1.03 H new ATOM 0 HH11 ARG A 49 1.772 -12.566 -0.184 1.00 2.15 H new ATOM 0 HH12 ARG A 49 2.674 -13.119 -1.599 1.00 2.15 H new ATOM 0 HH21 ARG A 49 5.827 -12.277 -0.258 1.00 2.06 H new ATOM 0 HH22 ARG A 49 4.961 -12.955 -1.640 1.00 2.06 H new ATOM 733 N GLN A 50 3.007 -8.259 -1.608 1.00 0.29 N ATOM 734 CA GLN A 50 2.648 -7.346 -2.686 1.00 0.25 C ATOM 735 C GLN A 50 1.149 -7.399 -2.932 1.00 0.23 C ATOM 736 O GLN A 50 0.585 -8.482 -3.115 1.00 0.38 O ATOM 737 CB GLN A 50 3.382 -7.717 -3.979 1.00 0.36 C ATOM 738 CG GLN A 50 4.883 -7.472 -3.952 1.00 0.44 C ATOM 739 CD GLN A 50 5.536 -7.766 -5.293 1.00 0.65 C ATOM 740 OE1 GLN A 50 6.698 -8.167 -5.357 1.00 1.43 O ATOM 741 NE2 GLN A 50 4.791 -7.583 -6.370 1.00 1.40 N ATOM 0 H GLN A 50 3.132 -9.227 -1.905 1.00 0.29 H new ATOM 0 HA GLN A 50 2.939 -6.338 -2.389 1.00 0.25 H new ATOM 0 HB2 GLN A 50 3.204 -8.771 -4.192 1.00 0.36 H new ATOM 0 HB3 GLN A 50 2.950 -7.148 -4.802 1.00 0.36 H new ATOM 0 HG2 GLN A 50 5.075 -6.435 -3.675 1.00 0.44 H new ATOM 0 HG3 GLN A 50 5.338 -8.097 -3.183 1.00 0.44 H new ATOM 0 HE21 GLN A 50 3.832 -7.249 -6.276 1.00 1.40 H new ATOM 0 HE22 GLN A 50 5.176 -7.776 -7.295 1.00 1.40 H new ATOM 748 N GLY A 51 0.502 -6.249 -2.931 1.00 0.15 N ATOM 749 CA GLY A 51 -0.920 -6.212 -3.182 1.00 0.17 C ATOM 750 C GLY A 51 -1.441 -4.808 -3.375 1.00 0.18 C ATOM 751 O GLY A 51 -0.775 -3.833 -3.028 1.00 0.30 O ATOM 0 H GLY A 51 0.934 -5.341 -2.761 1.00 0.15 H new ATOM 0 HA2 GLY A 51 -1.144 -6.803 -4.070 1.00 0.17 H new ATOM 0 HA3 GLY A 51 -1.444 -6.678 -2.348 1.00 0.17 H new ATOM 755 N PHE A 52 -2.631 -4.707 -3.938 1.00 0.12 N ATOM 756 CA PHE A 52 -3.264 -3.423 -4.176 1.00 0.12 C ATOM 757 C PHE A 52 -4.009 -2.942 -2.941 1.00 0.12 C ATOM 758 O PHE A 52 -4.544 -3.743 -2.164 1.00 0.11 O ATOM 759 CB PHE A 52 -4.238 -3.516 -5.351 1.00 0.12 C ATOM 760 CG PHE A 52 -3.570 -3.597 -6.693 1.00 0.12 C ATOM 761 CD1 PHE A 52 -3.230 -4.824 -7.238 1.00 0.16 C ATOM 762 CD2 PHE A 52 -3.284 -2.444 -7.409 1.00 0.13 C ATOM 763 CE1 PHE A 52 -2.617 -4.901 -8.472 1.00 0.17 C ATOM 764 CE2 PHE A 52 -2.671 -2.518 -8.646 1.00 0.14 C ATOM 765 CZ PHE A 52 -2.339 -3.747 -9.175 1.00 0.15 C ATOM 0 H PHE A 52 -3.184 -5.509 -4.242 1.00 0.12 H new ATOM 0 HA PHE A 52 -2.477 -2.707 -4.413 1.00 0.12 H new ATOM 0 HB2 PHE A 52 -4.870 -4.394 -5.217 1.00 0.12 H new ATOM 0 HB3 PHE A 52 -4.894 -2.646 -5.335 1.00 0.12 H new ATOM 0 HD1 PHE A 52 -3.447 -5.730 -6.692 1.00 0.16 H new ATOM 0 HD2 PHE A 52 -3.542 -1.480 -6.997 1.00 0.13 H new ATOM 0 HE1 PHE A 52 -2.355 -5.863 -8.887 1.00 0.17 H new ATOM 0 HE2 PHE A 52 -2.453 -1.615 -9.197 1.00 0.14 H new ATOM 0 HZ PHE A 52 -1.860 -3.806 -10.141 1.00 0.15 H new ATOM 774 N VAL A 53 -4.004 -1.629 -2.753 1.00 0.13 N ATOM 775 CA VAL A 53 -4.781 -0.986 -1.709 1.00 0.15 C ATOM 776 C VAL A 53 -5.389 0.307 -2.241 1.00 0.14 C ATOM 777 O VAL A 53 -4.923 0.854 -3.243 1.00 0.13 O ATOM 778 CB VAL A 53 -3.920 -0.661 -0.468 1.00 0.16 C ATOM 779 CG1 VAL A 53 -3.318 -1.926 0.115 1.00 0.17 C ATOM 780 CG2 VAL A 53 -2.832 0.343 -0.816 1.00 0.16 C ATOM 0 H VAL A 53 -3.459 -0.981 -3.322 1.00 0.13 H new ATOM 0 HA VAL A 53 -5.565 -1.682 -1.410 1.00 0.15 H new ATOM 0 HB VAL A 53 -4.567 -0.214 0.287 1.00 0.16 H new ATOM 0 HG11 VAL A 53 -2.716 -1.674 0.988 1.00 0.17 H new ATOM 0 HG12 VAL A 53 -4.117 -2.607 0.410 1.00 0.17 H new ATOM 0 HG13 VAL A 53 -2.688 -2.408 -0.633 1.00 0.17 H new ATOM 0 HG21 VAL A 53 -2.238 0.558 0.072 1.00 0.16 H new ATOM 0 HG22 VAL A 53 -2.189 -0.072 -1.592 1.00 0.16 H new ATOM 0 HG23 VAL A 53 -3.289 1.264 -1.178 1.00 0.16 H new ATOM 790 N PRO A 54 -6.453 0.800 -1.595 1.00 0.15 N ATOM 791 CA PRO A 54 -7.061 2.087 -1.942 1.00 0.13 C ATOM 792 C PRO A 54 -6.065 3.232 -1.817 1.00 0.12 C ATOM 793 O PRO A 54 -5.457 3.416 -0.763 1.00 0.12 O ATOM 794 CB PRO A 54 -8.170 2.254 -0.902 1.00 0.14 C ATOM 795 CG PRO A 54 -8.457 0.877 -0.422 1.00 0.18 C ATOM 796 CD PRO A 54 -7.155 0.140 -0.488 1.00 0.19 C ATOM 0 HA PRO A 54 -7.416 2.105 -2.972 1.00 0.13 H new ATOM 0 HB2 PRO A 54 -7.850 2.899 -0.083 1.00 0.14 H new ATOM 0 HB3 PRO A 54 -9.057 2.712 -1.340 1.00 0.14 H new ATOM 0 HG2 PRO A 54 -8.847 0.891 0.596 1.00 0.18 H new ATOM 0 HG3 PRO A 54 -9.211 0.395 -1.045 1.00 0.18 H new ATOM 0 HD2 PRO A 54 -6.599 0.220 0.446 1.00 0.19 H new ATOM 0 HD3 PRO A 54 -7.303 -0.923 -0.681 1.00 0.19 H new ATOM 801 N ALA A 55 -5.909 4.001 -2.885 1.00 0.13 N ATOM 802 CA ALA A 55 -5.024 5.160 -2.869 1.00 0.13 C ATOM 803 C ALA A 55 -5.503 6.186 -1.842 1.00 0.14 C ATOM 804 O ALA A 55 -4.720 6.975 -1.326 1.00 0.18 O ATOM 805 CB ALA A 55 -4.955 5.789 -4.248 1.00 0.15 C ATOM 0 H ALA A 55 -6.383 3.844 -3.774 1.00 0.13 H new ATOM 0 HA ALA A 55 -4.025 4.828 -2.586 1.00 0.13 H new ATOM 0 HB1 ALA A 55 -4.291 6.653 -4.221 1.00 0.15 H new ATOM 0 HB2 ALA A 55 -4.573 5.059 -4.962 1.00 0.15 H new ATOM 0 HB3 ALA A 55 -5.952 6.107 -4.553 1.00 0.15 H new ATOM 811 N ALA A 56 -6.800 6.151 -1.541 1.00 0.12 N ATOM 812 CA ALA A 56 -7.403 7.073 -0.580 1.00 0.13 C ATOM 813 C ALA A 56 -7.100 6.661 0.860 1.00 0.13 C ATOM 814 O ALA A 56 -7.438 7.372 1.805 1.00 0.20 O ATOM 815 CB ALA A 56 -8.909 7.148 -0.798 1.00 0.16 C ATOM 0 H ALA A 56 -7.458 5.489 -1.952 1.00 0.12 H new ATOM 0 HA ALA A 56 -6.966 8.058 -0.744 1.00 0.13 H new ATOM 0 HB1 ALA A 56 -9.347 7.838 -0.077 1.00 0.16 H new ATOM 0 HB2 ALA A 56 -9.113 7.502 -1.809 1.00 0.16 H new ATOM 0 HB3 ALA A 56 -9.346 6.158 -0.665 1.00 0.16 H new ATOM 821 N TYR A 57 -6.464 5.509 1.021 1.00 0.10 N ATOM 822 CA TYR A 57 -6.127 4.999 2.350 1.00 0.10 C ATOM 823 C TYR A 57 -4.652 5.188 2.635 1.00 0.12 C ATOM 824 O TYR A 57 -4.165 4.860 3.720 1.00 0.15 O ATOM 825 CB TYR A 57 -6.473 3.512 2.472 1.00 0.10 C ATOM 826 CG TYR A 57 -7.934 3.222 2.731 1.00 0.10 C ATOM 827 CD1 TYR A 57 -8.929 3.760 1.925 1.00 0.12 C ATOM 828 CD2 TYR A 57 -8.316 2.395 3.782 1.00 0.12 C ATOM 829 CE1 TYR A 57 -10.260 3.485 2.159 1.00 0.16 C ATOM 830 CE2 TYR A 57 -9.645 2.111 4.018 1.00 0.15 C ATOM 831 CZ TYR A 57 -10.614 2.661 3.204 1.00 0.17 C ATOM 832 OH TYR A 57 -11.940 2.376 3.430 1.00 0.22 O ATOM 0 H TYR A 57 -6.170 4.908 0.251 1.00 0.10 H new ATOM 0 HA TYR A 57 -6.714 5.562 3.076 1.00 0.10 H new ATOM 0 HB2 TYR A 57 -6.174 3.007 1.554 1.00 0.10 H new ATOM 0 HB3 TYR A 57 -5.882 3.081 3.280 1.00 0.10 H new ATOM 0 HD1 TYR A 57 -8.656 4.404 1.102 1.00 0.12 H new ATOM 0 HD2 TYR A 57 -7.560 1.968 4.424 1.00 0.12 H new ATOM 0 HE1 TYR A 57 -11.022 3.914 1.525 1.00 0.16 H new ATOM 0 HE2 TYR A 57 -9.925 1.462 4.835 1.00 0.15 H new ATOM 0 HH TYR A 57 -12.019 1.780 4.204 1.00 0.22 H new ATOM 841 N VAL A 58 -3.944 5.733 1.666 1.00 0.15 N ATOM 842 CA VAL A 58 -2.504 5.806 1.738 1.00 0.17 C ATOM 843 C VAL A 58 -2.011 7.205 1.351 1.00 0.23 C ATOM 844 O VAL A 58 -2.600 7.871 0.496 1.00 0.30 O ATOM 845 CB VAL A 58 -1.884 4.706 0.842 1.00 0.19 C ATOM 846 CG1 VAL A 58 -1.058 5.279 -0.289 1.00 0.26 C ATOM 847 CG2 VAL A 58 -1.061 3.739 1.674 1.00 0.19 C ATOM 0 H VAL A 58 -4.347 6.132 0.818 1.00 0.15 H new ATOM 0 HA VAL A 58 -2.183 5.629 2.765 1.00 0.17 H new ATOM 0 HB VAL A 58 -2.711 4.162 0.386 1.00 0.19 H new ATOM 0 HG11 VAL A 58 -0.646 4.466 -0.887 1.00 0.26 H new ATOM 0 HG12 VAL A 58 -1.688 5.908 -0.917 1.00 0.26 H new ATOM 0 HG13 VAL A 58 -0.244 5.876 0.121 1.00 0.26 H new ATOM 0 HG21 VAL A 58 -0.634 2.974 1.026 1.00 0.19 H new ATOM 0 HG22 VAL A 58 -0.258 4.281 2.173 1.00 0.19 H new ATOM 0 HG23 VAL A 58 -1.699 3.267 2.421 1.00 0.19 H new ATOM 857 N LYS A 59 -0.952 7.652 2.007 1.00 0.23 N ATOM 858 CA LYS A 59 -0.433 8.997 1.800 1.00 0.29 C ATOM 859 C LYS A 59 1.031 8.973 1.397 1.00 0.22 C ATOM 860 O LYS A 59 1.834 8.297 2.037 1.00 0.19 O ATOM 861 CB LYS A 59 -0.559 9.817 3.085 1.00 0.40 C ATOM 862 CG LYS A 59 0.007 11.223 2.969 1.00 0.59 C ATOM 863 CD LYS A 59 0.350 11.812 4.329 1.00 0.75 C ATOM 864 CE LYS A 59 1.561 11.128 4.960 1.00 0.83 C ATOM 865 NZ LYS A 59 1.963 11.793 6.229 1.00 1.14 N ATOM 0 H LYS A 59 -0.432 7.101 2.690 1.00 0.23 H new ATOM 0 HA LYS A 59 -1.020 9.447 0.999 1.00 0.29 H new ATOM 0 HB2 LYS A 59 -1.611 9.880 3.364 1.00 0.40 H new ATOM 0 HB3 LYS A 59 -0.046 9.293 3.892 1.00 0.40 H new ATOM 0 HG2 LYS A 59 0.901 11.204 2.346 1.00 0.59 H new ATOM 0 HG3 LYS A 59 -0.717 11.865 2.468 1.00 0.59 H new ATOM 0 HD2 LYS A 59 0.551 12.878 4.222 1.00 0.75 H new ATOM 0 HD3 LYS A 59 -0.509 11.714 4.993 1.00 0.75 H new ATOM 0 HE2 LYS A 59 1.328 10.081 5.154 1.00 0.83 H new ATOM 0 HE3 LYS A 59 2.396 11.144 4.259 1.00 0.83 H new ATOM 0 HZ1 LYS A 59 2.788 11.304 6.631 1.00 1.14 H new ATOM 0 HZ2 LYS A 59 2.208 12.786 6.038 1.00 1.14 H new ATOM 0 HZ3 LYS A 59 1.174 11.755 6.906 1.00 1.14 H new ATOM 875 N LYS A 60 1.368 9.714 0.346 1.00 0.29 N ATOM 876 CA LYS A 60 2.772 9.975 0.021 1.00 0.28 C ATOM 877 C LYS A 60 3.437 10.609 1.232 1.00 0.28 C ATOM 878 O LYS A 60 2.989 11.656 1.700 1.00 0.32 O ATOM 879 CB LYS A 60 2.922 10.964 -1.154 1.00 0.35 C ATOM 880 CG LYS A 60 3.578 10.420 -2.421 1.00 0.65 C ATOM 881 CD LYS A 60 2.720 9.392 -3.126 1.00 0.52 C ATOM 882 CE LYS A 60 3.266 9.116 -4.521 1.00 1.02 C ATOM 883 NZ LYS A 60 3.427 10.366 -5.309 1.00 1.62 N ATOM 0 H LYS A 60 0.697 10.142 -0.292 1.00 0.29 H new ATOM 0 HA LYS A 60 3.230 9.025 -0.257 1.00 0.28 H new ATOM 0 HB2 LYS A 60 1.932 11.337 -1.415 1.00 0.35 H new ATOM 0 HB3 LYS A 60 3.503 11.819 -0.809 1.00 0.35 H new ATOM 0 HG2 LYS A 60 3.783 11.246 -3.103 1.00 0.65 H new ATOM 0 HG3 LYS A 60 4.538 9.972 -2.165 1.00 0.65 H new ATOM 0 HD2 LYS A 60 2.697 8.468 -2.547 1.00 0.52 H new ATOM 0 HD3 LYS A 60 1.693 9.750 -3.194 1.00 0.52 H new ATOM 0 HE2 LYS A 60 4.228 8.610 -4.441 1.00 1.02 H new ATOM 0 HE3 LYS A 60 2.593 8.439 -5.047 1.00 1.02 H new ATOM 0 HZ1 LYS A 60 3.365 10.147 -6.324 1.00 1.62 H new ATOM 0 HZ2 LYS A 60 2.675 11.037 -5.053 1.00 1.62 H new ATOM 0 HZ3 LYS A 60 4.354 10.790 -5.102 1.00 1.62 H new ATOM 893 N LEU A 61 4.478 9.990 1.753 1.00 0.32 N ATOM 894 CA LEU A 61 5.210 10.594 2.852 1.00 0.41 C ATOM 895 C LEU A 61 6.023 11.768 2.330 1.00 0.65 C ATOM 896 O LEU A 61 6.322 12.711 3.068 1.00 0.95 O ATOM 897 CB LEU A 61 6.093 9.552 3.541 1.00 0.39 C ATOM 898 CG LEU A 61 5.328 8.423 4.243 1.00 0.37 C ATOM 899 CD1 LEU A 61 6.279 7.344 4.713 1.00 0.50 C ATOM 900 CD2 LEU A 61 4.530 8.955 5.425 1.00 0.46 C ATOM 0 H LEU A 61 4.832 9.086 1.441 1.00 0.32 H new ATOM 0 HA LEU A 61 4.511 10.968 3.600 1.00 0.41 H new ATOM 0 HB2 LEU A 61 6.760 9.113 2.799 1.00 0.39 H new ATOM 0 HB3 LEU A 61 6.721 10.057 4.275 1.00 0.39 H new ATOM 0 HG LEU A 61 4.635 7.995 3.519 1.00 0.37 H new ATOM 0 HD11 LEU A 61 5.716 6.553 5.208 1.00 0.50 H new ATOM 0 HD12 LEU A 61 6.811 6.929 3.857 1.00 0.50 H new ATOM 0 HD13 LEU A 61 6.997 7.771 5.413 1.00 0.50 H new ATOM 0 HD21 LEU A 61 3.998 8.133 5.904 1.00 0.46 H new ATOM 0 HD22 LEU A 61 5.208 9.416 6.143 1.00 0.46 H new ATOM 0 HD23 LEU A 61 3.812 9.697 5.075 1.00 0.46 H new ATOM 911 N ASP A 62 6.338 11.695 1.041 1.00 0.65 N ATOM 912 CA ASP A 62 6.950 12.788 0.293 1.00 0.91 C ATOM 913 C ASP A 62 7.296 12.317 -1.111 1.00 1.30 C ATOM 914 O ASP A 62 6.507 12.586 -2.038 1.00 1.77 O ATOM 915 CB ASP A 62 8.203 13.336 0.973 1.00 1.59 C ATOM 916 CG ASP A 62 8.752 14.538 0.233 1.00 2.26 C ATOM 917 OD1 ASP A 62 8.046 15.560 0.141 1.00 2.71 O ATOM 918 OD2 ASP A 62 9.906 14.469 -0.249 1.00 2.89 O ATOM 919 OXT ASP A 62 8.336 11.647 -1.273 1.00 2.09 O ATOM 0 H ASP A 62 6.173 10.861 0.477 1.00 0.65 H new ATOM 0 HA ASP A 62 6.222 13.599 0.253 1.00 0.91 H new ATOM 0 HB2 ASP A 62 7.969 13.615 2.000 1.00 1.59 H new ATOM 0 HB3 ASP A 62 8.964 12.557 1.020 1.00 1.59 H new TER 923 ASP A 62