USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 301 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 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= 0.601 K(o=0.6,f=-5.1!) USER MOD Single : A 54 MET CE :methyl -147:sc= -1.49 (180deg=-3.64!) USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=-0.037) USER MOD Single : A 65 LYS NZ :NH3+ -167:sc= 1.25! (180deg=0.768) USER MOD Single : A 71 LYS NZ :NH3+ -137:sc= 0.668 (180deg=-3.32!) USER MOD Single : A 79 THR OG1 : rot -34:sc= -3.25! USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD Single : A 82 ASN : amide:sc= 0.557 K(o=0.56,f=-1.1) USER MOD Single : A 83 SER OG : rot -92:sc= 0.0284 USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= -0.274! (180deg=-0.274!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 49 1.324 -5.974 -8.840 1.00 4.14 N ATOM 2 CA TYR A 49 0.582 -4.698 -9.095 1.00 3.83 C ATOM 3 C TYR A 49 1.573 -3.587 -9.481 1.00 3.21 C ATOM 4 O TYR A 49 1.375 -2.893 -10.459 1.00 3.59 O ATOM 5 CB TYR A 49 -0.192 -4.278 -7.836 1.00 4.47 C ATOM 6 CG TYR A 49 -1.067 -5.414 -7.360 1.00 5.32 C ATOM 7 CD1 TYR A 49 -2.196 -5.789 -8.098 1.00 5.67 C ATOM 8 CD2 TYR A 49 -0.750 -6.087 -6.175 1.00 6.14 C ATOM 9 CE1 TYR A 49 -3.007 -6.840 -7.648 1.00 6.75 C ATOM 10 CE2 TYR A 49 -1.561 -7.136 -5.727 1.00 7.17 C ATOM 11 CZ TYR A 49 -2.689 -7.510 -6.463 1.00 7.45 C ATOM 12 OH TYR A 49 -3.489 -8.541 -6.018 1.00 8.63 O ATOM 0 HA TYR A 49 -0.122 -4.857 -9.912 1.00 3.83 H new ATOM 0 HB2 TYR A 49 0.506 -3.992 -7.049 1.00 4.47 H new ATOM 0 HB3 TYR A 49 -0.805 -3.403 -8.052 1.00 4.47 H new ATOM 0 HD1 TYR A 49 -2.442 -5.269 -9.012 1.00 5.67 H new ATOM 0 HD2 TYR A 49 0.121 -5.797 -5.606 1.00 6.14 H new ATOM 0 HE1 TYR A 49 -3.877 -7.132 -8.217 1.00 6.75 H new ATOM 0 HE2 TYR A 49 -1.315 -7.656 -4.813 1.00 7.17 H new ATOM 0 HH TYR A 49 -3.126 -8.899 -5.181 1.00 8.63 H new ATOM 24 N GLY A 50 2.636 -3.419 -8.721 1.00 2.70 N ATOM 25 CA GLY A 50 3.648 -2.357 -9.046 1.00 2.43 C ATOM 26 C GLY A 50 5.061 -2.856 -8.702 1.00 2.14 C ATOM 27 O GLY A 50 5.231 -3.899 -8.095 1.00 2.79 O ATOM 0 H GLY A 50 2.845 -3.972 -7.890 1.00 2.70 H new ATOM 0 HA2 GLY A 50 3.591 -2.100 -10.104 1.00 2.43 H new ATOM 0 HA3 GLY A 50 3.427 -1.449 -8.485 1.00 2.43 H new ATOM 31 N GLN A 51 6.075 -2.115 -9.083 1.00 1.74 N ATOM 32 CA GLN A 51 7.485 -2.541 -8.782 1.00 1.63 C ATOM 33 C GLN A 51 7.841 -2.197 -7.322 1.00 1.31 C ATOM 34 O GLN A 51 8.618 -1.297 -7.048 1.00 1.69 O ATOM 35 CB GLN A 51 8.459 -1.844 -9.752 1.00 2.04 C ATOM 36 CG GLN A 51 8.320 -0.317 -9.648 1.00 2.04 C ATOM 37 CD GLN A 51 7.382 0.201 -10.741 1.00 2.88 C ATOM 38 OE1 GLN A 51 6.177 0.114 -10.612 1.00 3.50 O ATOM 39 NE2 GLN A 51 7.881 0.739 -11.815 1.00 3.42 N ATOM 0 H GLN A 51 5.990 -1.234 -9.589 1.00 1.74 H new ATOM 0 HA GLN A 51 7.569 -3.620 -8.914 1.00 1.63 H new ATOM 0 HB2 GLN A 51 9.483 -2.138 -9.523 1.00 2.04 H new ATOM 0 HB3 GLN A 51 8.256 -2.165 -10.774 1.00 2.04 H new ATOM 0 HG2 GLN A 51 7.932 -0.045 -8.666 1.00 2.04 H new ATOM 0 HG3 GLN A 51 9.299 0.153 -9.745 1.00 2.04 H new ATOM 0 HE21 GLN A 51 8.892 0.813 -11.926 1.00 3.42 H new ATOM 0 HE22 GLN A 51 7.261 1.087 -12.547 1.00 3.42 H new ATOM 48 N VAL A 52 7.275 -2.913 -6.382 1.00 1.27 N ATOM 49 CA VAL A 52 7.567 -2.641 -4.934 1.00 1.07 C ATOM 50 C VAL A 52 7.670 -3.962 -4.159 1.00 0.87 C ATOM 51 O VAL A 52 7.175 -4.982 -4.608 1.00 0.81 O ATOM 52 CB VAL A 52 6.441 -1.792 -4.324 1.00 1.21 C ATOM 53 CG1 VAL A 52 6.577 -0.347 -4.800 1.00 1.83 C ATOM 54 CG2 VAL A 52 5.080 -2.346 -4.755 1.00 1.44 C ATOM 0 H VAL A 52 6.621 -3.677 -6.552 1.00 1.27 H new ATOM 0 HA VAL A 52 8.513 -2.103 -4.866 1.00 1.07 H new ATOM 0 HB VAL A 52 6.514 -1.827 -3.237 1.00 1.21 H new ATOM 0 HG11 VAL A 52 5.778 0.255 -4.367 1.00 1.83 H new ATOM 0 HG12 VAL A 52 7.542 0.050 -4.486 1.00 1.83 H new ATOM 0 HG13 VAL A 52 6.508 -0.314 -5.887 1.00 1.83 H new ATOM 0 HG21 VAL A 52 4.286 -1.740 -4.319 1.00 1.44 H new ATOM 0 HG22 VAL A 52 5.003 -2.318 -5.842 1.00 1.44 H new ATOM 0 HG23 VAL A 52 4.981 -3.376 -4.411 1.00 1.44 H new ATOM 64 N PRO A 53 8.298 -3.900 -3.007 1.00 0.82 N ATOM 65 CA PRO A 53 8.475 -5.075 -2.124 1.00 0.70 C ATOM 66 C PRO A 53 7.100 -5.636 -1.739 1.00 0.58 C ATOM 67 O PRO A 53 6.189 -4.899 -1.395 1.00 0.86 O ATOM 68 CB PRO A 53 9.227 -4.570 -0.888 1.00 0.77 C ATOM 69 CG PRO A 53 9.481 -3.062 -1.082 1.00 0.92 C ATOM 70 CD PRO A 53 8.904 -2.666 -2.448 1.00 0.95 C ATOM 0 HA PRO A 53 9.030 -5.876 -2.612 1.00 0.70 H new ATOM 0 HB2 PRO A 53 8.642 -4.747 0.015 1.00 0.77 H new ATOM 0 HB3 PRO A 53 10.169 -5.105 -0.768 1.00 0.77 H new ATOM 0 HG2 PRO A 53 9.007 -2.488 -0.285 1.00 0.92 H new ATOM 0 HG3 PRO A 53 10.548 -2.845 -1.040 1.00 0.92 H new ATOM 0 HD2 PRO A 53 8.159 -1.878 -2.343 1.00 0.95 H new ATOM 0 HD3 PRO A 53 9.684 -2.282 -3.105 1.00 0.95 H new ATOM 78 N MET A 54 6.939 -6.932 -1.812 1.00 0.55 N ATOM 79 CA MET A 54 5.623 -7.555 -1.470 1.00 0.55 C ATOM 80 C MET A 54 5.252 -7.233 -0.014 1.00 0.50 C ATOM 81 O MET A 54 6.019 -7.466 0.902 1.00 0.70 O ATOM 82 CB MET A 54 5.705 -9.073 -1.660 1.00 0.79 C ATOM 83 CG MET A 54 5.000 -9.458 -2.960 1.00 1.38 C ATOM 84 SD MET A 54 3.212 -9.507 -2.683 1.00 1.55 S ATOM 85 CE MET A 54 2.718 -9.026 -4.356 1.00 1.49 C ATOM 0 H MET A 54 7.665 -7.590 -2.095 1.00 0.55 H new ATOM 0 HA MET A 54 4.855 -7.150 -2.130 1.00 0.55 H new ATOM 0 HB2 MET A 54 6.747 -9.392 -1.690 1.00 0.79 H new ATOM 0 HB3 MET A 54 5.240 -9.582 -0.816 1.00 0.79 H new ATOM 0 HG2 MET A 54 5.238 -8.738 -3.743 1.00 1.38 H new ATOM 0 HG3 MET A 54 5.353 -10.430 -3.304 1.00 1.38 H new ATOM 0 HE1 MET A 54 1.799 -8.442 -4.310 1.00 1.49 H new ATOM 0 HE2 MET A 54 3.507 -8.426 -4.810 1.00 1.49 H new ATOM 0 HE3 MET A 54 2.551 -9.920 -4.957 1.00 1.49 H new ATOM 95 N CYS A 55 4.080 -6.692 0.192 1.00 0.45 N ATOM 96 CA CYS A 55 3.626 -6.337 1.573 1.00 0.58 C ATOM 97 C CYS A 55 2.857 -7.500 2.207 1.00 0.60 C ATOM 98 O CYS A 55 2.506 -8.464 1.551 1.00 1.19 O ATOM 99 CB CYS A 55 2.696 -5.125 1.501 1.00 0.78 C ATOM 100 SG CYS A 55 3.190 -3.915 2.745 1.00 1.09 S ATOM 0 H CYS A 55 3.409 -6.478 -0.546 1.00 0.45 H new ATOM 0 HA CYS A 55 4.505 -6.115 2.179 1.00 0.58 H new ATOM 0 HB2 CYS A 55 2.738 -4.679 0.507 1.00 0.78 H new ATOM 0 HB3 CYS A 55 1.664 -5.434 1.668 1.00 0.78 H new ATOM 105 N ASP A 56 2.564 -7.387 3.477 1.00 0.57 N ATOM 106 CA ASP A 56 1.781 -8.446 4.180 1.00 0.53 C ATOM 107 C ASP A 56 0.324 -7.963 4.336 1.00 0.49 C ATOM 108 O ASP A 56 -0.038 -6.888 3.877 1.00 0.52 O ATOM 109 CB ASP A 56 2.397 -8.698 5.563 1.00 0.61 C ATOM 110 CG ASP A 56 2.215 -10.166 5.957 1.00 1.16 C ATOM 111 OD1 ASP A 56 1.085 -10.634 5.933 1.00 1.69 O ATOM 112 OD2 ASP A 56 3.207 -10.796 6.278 1.00 1.73 O ATOM 0 H ASP A 56 2.837 -6.598 4.062 1.00 0.57 H new ATOM 0 HA ASP A 56 1.801 -9.373 3.606 1.00 0.53 H new ATOM 0 HB2 ASP A 56 3.457 -8.445 5.550 1.00 0.61 H new ATOM 0 HB3 ASP A 56 1.925 -8.053 6.304 1.00 0.61 H new ATOM 117 N ALA A 57 -0.511 -8.736 4.986 1.00 0.52 N ATOM 118 CA ALA A 57 -1.933 -8.317 5.182 1.00 0.57 C ATOM 119 C ALA A 57 -2.019 -7.358 6.382 1.00 0.59 C ATOM 120 O ALA A 57 -1.683 -7.710 7.497 1.00 1.25 O ATOM 121 CB ALA A 57 -2.795 -9.557 5.435 1.00 0.71 C ATOM 0 H ALA A 57 -0.268 -9.641 5.390 1.00 0.52 H new ATOM 0 HA ALA A 57 -2.297 -7.806 4.291 1.00 0.57 H new ATOM 0 HB1 ALA A 57 -3.833 -9.256 5.578 1.00 0.71 H new ATOM 0 HB2 ALA A 57 -2.727 -10.228 4.579 1.00 0.71 H new ATOM 0 HB3 ALA A 57 -2.440 -10.071 6.328 1.00 0.71 H new ATOM 127 N GLY A 58 -2.470 -6.148 6.154 1.00 0.59 N ATOM 128 CA GLY A 58 -2.585 -5.154 7.269 1.00 0.62 C ATOM 129 C GLY A 58 -1.333 -4.263 7.330 1.00 0.58 C ATOM 130 O GLY A 58 -1.001 -3.728 8.376 1.00 1.09 O ATOM 0 H GLY A 58 -2.765 -5.804 5.240 1.00 0.59 H new ATOM 0 HA2 GLY A 58 -3.471 -4.536 7.123 1.00 0.62 H new ATOM 0 HA3 GLY A 58 -2.713 -5.676 8.217 1.00 0.62 H new ATOM 134 N GLU A 59 -0.645 -4.075 6.225 1.00 0.51 N ATOM 135 CA GLU A 59 0.570 -3.199 6.240 1.00 0.42 C ATOM 136 C GLU A 59 0.412 -2.023 5.260 1.00 0.36 C ATOM 137 O GLU A 59 -0.298 -2.112 4.274 1.00 0.45 O ATOM 138 CB GLU A 59 1.816 -4.011 5.878 1.00 0.44 C ATOM 139 CG GLU A 59 3.075 -3.182 6.202 1.00 0.77 C ATOM 140 CD GLU A 59 2.968 -2.583 7.613 1.00 1.06 C ATOM 141 OE1 GLU A 59 2.331 -1.542 7.760 1.00 1.87 O ATOM 142 OE2 GLU A 59 3.511 -3.177 8.524 1.00 1.53 O ATOM 0 H GLU A 59 -0.872 -4.488 5.320 1.00 0.51 H new ATOM 0 HA GLU A 59 0.684 -2.799 7.247 1.00 0.42 H new ATOM 0 HB2 GLU A 59 1.829 -4.947 6.436 1.00 0.44 H new ATOM 0 HB3 GLU A 59 1.800 -4.271 4.820 1.00 0.44 H new ATOM 0 HG2 GLU A 59 3.962 -3.812 6.133 1.00 0.77 H new ATOM 0 HG3 GLU A 59 3.193 -2.384 5.468 1.00 0.77 H new ATOM 149 N GLN A 60 1.073 -0.920 5.535 1.00 0.36 N ATOM 150 CA GLN A 60 0.980 0.285 4.647 1.00 0.37 C ATOM 151 C GLN A 60 1.463 -0.067 3.230 1.00 0.34 C ATOM 152 O GLN A 60 2.640 -0.272 2.999 1.00 0.38 O ATOM 153 CB GLN A 60 1.846 1.413 5.227 1.00 0.43 C ATOM 154 CG GLN A 60 1.458 2.751 4.576 1.00 0.53 C ATOM 155 CD GLN A 60 0.821 3.681 5.611 1.00 0.81 C ATOM 156 OE1 GLN A 60 -0.105 3.307 6.296 1.00 1.43 O ATOM 157 NE2 GLN A 60 1.274 4.894 5.744 1.00 0.95 N ATOM 0 H GLN A 60 1.680 -0.803 6.347 1.00 0.36 H new ATOM 0 HA GLN A 60 -0.058 0.614 4.594 1.00 0.37 H new ATOM 0 HB2 GLN A 60 1.710 1.470 6.307 1.00 0.43 H new ATOM 0 HB3 GLN A 60 2.901 1.203 5.049 1.00 0.43 H new ATOM 0 HG2 GLN A 60 2.341 3.224 4.147 1.00 0.53 H new ATOM 0 HG3 GLN A 60 0.761 2.576 3.757 1.00 0.53 H new ATOM 0 HE21 GLN A 60 2.054 5.213 5.169 1.00 0.95 H new ATOM 0 HE22 GLN A 60 0.849 5.525 6.423 1.00 0.95 H new ATOM 166 N CYS A 61 0.556 -0.135 2.282 1.00 0.33 N ATOM 167 CA CYS A 61 0.951 -0.479 0.875 1.00 0.35 C ATOM 168 C CYS A 61 1.155 0.790 0.034 1.00 0.33 C ATOM 169 O CYS A 61 1.826 0.762 -0.987 1.00 0.33 O ATOM 170 CB CYS A 61 -0.144 -1.343 0.233 1.00 0.44 C ATOM 171 SG CYS A 61 -1.266 -0.296 -0.732 1.00 0.49 S ATOM 0 H CYS A 61 -0.440 0.033 2.421 1.00 0.33 H new ATOM 0 HA CYS A 61 1.892 -1.029 0.907 1.00 0.35 H new ATOM 0 HB2 CYS A 61 0.307 -2.098 -0.411 1.00 0.44 H new ATOM 0 HB3 CYS A 61 -0.701 -1.873 1.005 1.00 0.44 H new ATOM 176 N ALA A 62 0.584 1.895 0.447 1.00 0.33 N ATOM 177 CA ALA A 62 0.730 3.165 -0.331 1.00 0.34 C ATOM 178 C ALA A 62 0.399 4.379 0.554 1.00 0.38 C ATOM 179 O ALA A 62 -0.246 4.254 1.583 1.00 0.45 O ATOM 180 CB ALA A 62 -0.230 3.132 -1.523 1.00 0.35 C ATOM 0 H ALA A 62 0.020 1.972 1.294 1.00 0.33 H new ATOM 0 HA ALA A 62 1.760 3.254 -0.678 1.00 0.34 H new ATOM 0 HB1 ALA A 62 -0.130 4.054 -2.096 1.00 0.35 H new ATOM 0 HB2 ALA A 62 0.010 2.281 -2.160 1.00 0.35 H new ATOM 0 HB3 ALA A 62 -1.254 3.038 -1.163 1.00 0.35 H new ATOM 186 N VAL A 63 0.839 5.549 0.151 1.00 0.39 N ATOM 187 CA VAL A 63 0.566 6.792 0.946 1.00 0.42 C ATOM 188 C VAL A 63 -0.212 7.805 0.089 1.00 0.26 C ATOM 189 O VAL A 63 0.107 8.032 -1.069 1.00 0.50 O ATOM 190 CB VAL A 63 1.893 7.416 1.414 1.00 0.58 C ATOM 191 CG1 VAL A 63 2.636 6.423 2.304 1.00 0.99 C ATOM 192 CG2 VAL A 63 2.778 7.751 0.212 1.00 0.59 C ATOM 0 H VAL A 63 1.380 5.697 -0.701 1.00 0.39 H new ATOM 0 HA VAL A 63 -0.033 6.530 1.818 1.00 0.42 H new ATOM 0 HB VAL A 63 1.671 8.329 1.967 1.00 0.58 H new ATOM 0 HG11 VAL A 63 3.576 6.864 2.636 1.00 0.99 H new ATOM 0 HG12 VAL A 63 2.022 6.182 3.172 1.00 0.99 H new ATOM 0 HG13 VAL A 63 2.841 5.513 1.741 1.00 0.99 H new ATOM 0 HG21 VAL A 63 3.712 8.191 0.560 1.00 0.59 H new ATOM 0 HG22 VAL A 63 2.992 6.840 -0.347 1.00 0.59 H new ATOM 0 HG23 VAL A 63 2.261 8.460 -0.434 1.00 0.59 H new ATOM 202 N ARG A 64 -1.228 8.419 0.649 1.00 0.45 N ATOM 203 CA ARG A 64 -2.025 9.423 -0.127 1.00 0.39 C ATOM 204 C ARG A 64 -1.703 10.841 0.373 1.00 0.39 C ATOM 205 O ARG A 64 -2.304 11.345 1.306 1.00 0.59 O ATOM 206 CB ARG A 64 -3.533 9.136 0.008 1.00 0.61 C ATOM 207 CG ARG A 64 -3.926 8.971 1.479 1.00 1.33 C ATOM 208 CD ARG A 64 -5.417 8.635 1.569 1.00 1.68 C ATOM 209 NE ARG A 64 -5.711 8.023 2.901 1.00 2.30 N ATOM 210 CZ ARG A 64 -6.206 8.742 3.861 1.00 2.84 C ATOM 211 NH1 ARG A 64 -5.803 9.963 4.037 1.00 3.58 N ATOM 212 NH2 ARG A 64 -7.093 8.226 4.654 1.00 3.11 N ATOM 0 H ARG A 64 -1.539 8.269 1.609 1.00 0.45 H new ATOM 0 HA ARG A 64 -1.756 9.348 -1.181 1.00 0.39 H new ATOM 0 HB2 ARG A 64 -4.104 9.951 -0.436 1.00 0.61 H new ATOM 0 HB3 ARG A 64 -3.786 8.231 -0.544 1.00 0.61 H new ATOM 0 HG2 ARG A 64 -3.335 8.179 1.939 1.00 1.33 H new ATOM 0 HG3 ARG A 64 -3.714 9.888 2.029 1.00 1.33 H new ATOM 0 HD2 ARG A 64 -6.013 9.537 1.432 1.00 1.68 H new ATOM 0 HD3 ARG A 64 -5.694 7.946 0.771 1.00 1.68 H new ATOM 0 HE ARG A 64 -5.521 7.033 3.056 1.00 2.30 H new ATOM 0 HH11 ARG A 64 -5.095 10.360 3.420 1.00 3.58 H new ATOM 0 HH12 ARG A 64 -6.194 10.525 4.793 1.00 3.58 H new ATOM 0 HH21 ARG A 64 -7.397 7.261 4.521 1.00 3.11 H new ATOM 0 HH22 ARG A 64 -7.487 8.785 5.411 1.00 3.11 H new ATOM 226 N LYS A 65 -0.753 11.488 -0.257 1.00 0.48 N ATOM 227 CA LYS A 65 -0.369 12.876 0.150 1.00 0.63 C ATOM 228 C LYS A 65 -0.292 13.758 -1.102 1.00 0.86 C ATOM 229 O LYS A 65 0.473 13.490 -2.015 1.00 1.70 O ATOM 230 CB LYS A 65 0.994 12.880 0.879 1.00 0.76 C ATOM 231 CG LYS A 65 1.822 11.629 0.526 1.00 0.86 C ATOM 232 CD LYS A 65 2.742 11.930 -0.663 1.00 1.05 C ATOM 233 CE LYS A 65 2.386 11.021 -1.844 1.00 1.83 C ATOM 234 NZ LYS A 65 1.907 11.857 -2.981 1.00 2.47 N ATOM 0 H LYS A 65 -0.223 11.111 -1.042 1.00 0.48 H new ATOM 0 HA LYS A 65 -1.121 13.265 0.837 1.00 0.63 H new ATOM 0 HB2 LYS A 65 1.552 13.776 0.607 1.00 0.76 H new ATOM 0 HB3 LYS A 65 0.832 12.920 1.956 1.00 0.76 H new ATOM 0 HG2 LYS A 65 2.415 11.320 1.387 1.00 0.86 H new ATOM 0 HG3 LYS A 65 1.158 10.800 0.282 1.00 0.86 H new ATOM 0 HD2 LYS A 65 2.642 12.975 -0.955 1.00 1.05 H new ATOM 0 HD3 LYS A 65 3.782 11.777 -0.376 1.00 1.05 H new ATOM 0 HE2 LYS A 65 3.257 10.440 -2.146 1.00 1.83 H new ATOM 0 HE3 LYS A 65 1.614 10.309 -1.550 1.00 1.83 H new ATOM 0 HZ1 LYS A 65 1.461 11.248 -3.696 1.00 2.47 H new ATOM 0 HZ2 LYS A 65 1.213 12.550 -2.634 1.00 2.47 H new ATOM 0 HZ3 LYS A 65 2.713 12.358 -3.407 1.00 2.47 H new ATOM 248 N GLY A 66 -1.082 14.800 -1.159 1.00 1.04 N ATOM 249 CA GLY A 66 -1.067 15.697 -2.356 1.00 1.27 C ATOM 250 C GLY A 66 -2.029 15.157 -3.420 1.00 1.25 C ATOM 251 O GLY A 66 -3.232 15.273 -3.290 1.00 1.76 O ATOM 0 H GLY A 66 -1.739 15.069 -0.427 1.00 1.04 H new ATOM 0 HA2 GLY A 66 -1.358 16.707 -2.069 1.00 1.27 H new ATOM 0 HA3 GLY A 66 -0.058 15.759 -2.763 1.00 1.27 H new ATOM 255 N ALA A 67 -1.504 14.573 -4.475 1.00 1.22 N ATOM 256 CA ALA A 67 -2.384 14.025 -5.560 1.00 1.42 C ATOM 257 C ALA A 67 -1.925 12.612 -5.963 1.00 0.91 C ATOM 258 O ALA A 67 -2.704 11.678 -5.954 1.00 1.34 O ATOM 259 CB ALA A 67 -2.324 14.954 -6.778 1.00 2.07 C ATOM 0 H ALA A 67 -0.503 14.452 -4.631 1.00 1.22 H new ATOM 0 HA ALA A 67 -3.408 13.966 -5.191 1.00 1.42 H new ATOM 0 HB1 ALA A 67 -2.962 14.559 -7.569 1.00 2.07 H new ATOM 0 HB2 ALA A 67 -2.670 15.948 -6.495 1.00 2.07 H new ATOM 0 HB3 ALA A 67 -1.297 15.016 -7.138 1.00 2.07 H new ATOM 265 N ARG A 68 -0.670 12.449 -6.323 1.00 0.53 N ATOM 266 CA ARG A 68 -0.168 11.096 -6.734 1.00 0.80 C ATOM 267 C ARG A 68 -0.009 10.197 -5.497 1.00 0.71 C ATOM 268 O ARG A 68 0.667 10.548 -4.542 1.00 1.00 O ATOM 269 CB ARG A 68 1.184 11.249 -7.453 1.00 1.38 C ATOM 270 CG ARG A 68 1.891 9.889 -7.567 1.00 1.89 C ATOM 271 CD ARG A 68 1.074 8.933 -8.443 1.00 2.64 C ATOM 272 NE ARG A 68 1.117 7.563 -7.846 1.00 3.11 N ATOM 273 CZ ARG A 68 1.058 6.512 -8.604 1.00 3.73 C ATOM 274 NH1 ARG A 68 2.139 6.051 -9.145 1.00 4.43 N ATOM 275 NH2 ARG A 68 -0.080 5.925 -8.816 1.00 3.93 N ATOM 0 H ARG A 68 0.026 13.194 -6.350 1.00 0.53 H new ATOM 0 HA ARG A 68 -0.886 10.634 -7.412 1.00 0.80 H new ATOM 0 HB2 ARG A 68 1.028 11.669 -8.447 1.00 1.38 H new ATOM 0 HB3 ARG A 68 1.816 11.949 -6.906 1.00 1.38 H new ATOM 0 HG2 ARG A 68 2.885 10.023 -7.994 1.00 1.89 H new ATOM 0 HG3 ARG A 68 2.026 9.458 -6.575 1.00 1.89 H new ATOM 0 HD2 ARG A 68 0.043 9.279 -8.516 1.00 2.64 H new ATOM 0 HD3 ARG A 68 1.477 8.914 -9.456 1.00 2.64 H new ATOM 0 HE ARG A 68 1.193 7.454 -6.835 1.00 3.11 H new ATOM 0 HH11 ARG A 68 3.032 6.514 -8.975 1.00 4.43 H new ATOM 0 HH12 ARG A 68 2.098 5.225 -9.742 1.00 4.43 H new ATOM 0 HH21 ARG A 68 -0.930 6.290 -8.386 1.00 3.93 H new ATOM 0 HH22 ARG A 68 -0.124 5.099 -9.412 1.00 3.93 H new ATOM 289 N ILE A 69 -0.621 9.036 -5.517 1.00 0.51 N ATOM 290 CA ILE A 69 -0.511 8.094 -4.358 1.00 0.43 C ATOM 291 C ILE A 69 0.907 7.504 -4.328 1.00 0.46 C ATOM 292 O ILE A 69 1.467 7.166 -5.360 1.00 0.60 O ATOM 293 CB ILE A 69 -1.551 6.972 -4.512 1.00 0.47 C ATOM 294 CG1 ILE A 69 -2.962 7.580 -4.565 1.00 0.50 C ATOM 295 CG2 ILE A 69 -1.460 6.010 -3.324 1.00 0.49 C ATOM 296 CD1 ILE A 69 -3.258 8.342 -3.270 1.00 0.52 C ATOM 0 H ILE A 69 -1.195 8.699 -6.290 1.00 0.51 H new ATOM 0 HA ILE A 69 -0.700 8.624 -3.424 1.00 0.43 H new ATOM 0 HB ILE A 69 -1.351 6.427 -5.435 1.00 0.47 H new ATOM 0 HG12 ILE A 69 -3.044 8.253 -5.419 1.00 0.50 H new ATOM 0 HG13 ILE A 69 -3.701 6.791 -4.709 1.00 0.50 H new ATOM 0 HG21 ILE A 69 -2.200 5.218 -3.440 1.00 0.49 H new ATOM 0 HG22 ILE A 69 -0.462 5.572 -3.286 1.00 0.49 H new ATOM 0 HG23 ILE A 69 -1.653 6.554 -2.400 1.00 0.49 H new ATOM 0 HD11 ILE A 69 -4.260 8.768 -3.319 1.00 0.52 H new ATOM 0 HD12 ILE A 69 -3.196 7.658 -2.423 1.00 0.52 H new ATOM 0 HD13 ILE A 69 -2.529 9.143 -3.144 1.00 0.52 H new ATOM 308 N GLY A 70 1.492 7.392 -3.157 1.00 0.44 N ATOM 309 CA GLY A 70 2.880 6.840 -3.046 1.00 0.52 C ATOM 310 C GLY A 70 2.828 5.341 -2.756 1.00 0.56 C ATOM 311 O GLY A 70 2.524 4.937 -1.651 1.00 1.02 O ATOM 0 H GLY A 70 1.065 7.661 -2.271 1.00 0.44 H new ATOM 0 HA2 GLY A 70 3.426 7.020 -3.972 1.00 0.52 H new ATOM 0 HA3 GLY A 70 3.421 7.353 -2.251 1.00 0.52 H new ATOM 315 N LYS A 71 3.131 4.517 -3.728 1.00 0.40 N ATOM 316 CA LYS A 71 3.106 3.038 -3.495 1.00 0.38 C ATOM 317 C LYS A 71 4.331 2.630 -2.659 1.00 0.36 C ATOM 318 O LYS A 71 5.438 3.080 -2.900 1.00 0.45 O ATOM 319 CB LYS A 71 3.122 2.305 -4.840 1.00 0.50 C ATOM 320 CG LYS A 71 3.043 0.793 -4.607 1.00 0.69 C ATOM 321 CD LYS A 71 1.639 0.428 -4.113 1.00 1.07 C ATOM 322 CE LYS A 71 1.614 -1.036 -3.664 1.00 0.98 C ATOM 323 NZ LYS A 71 0.901 -1.867 -4.682 1.00 1.81 N ATOM 0 H LYS A 71 3.394 4.803 -4.671 1.00 0.40 H new ATOM 0 HA LYS A 71 2.198 2.769 -2.955 1.00 0.38 H new ATOM 0 HB2 LYS A 71 2.282 2.632 -5.453 1.00 0.50 H new ATOM 0 HB3 LYS A 71 4.032 2.551 -5.388 1.00 0.50 H new ATOM 0 HG2 LYS A 71 3.266 0.259 -5.531 1.00 0.69 H new ATOM 0 HG3 LYS A 71 3.790 0.487 -3.874 1.00 0.69 H new ATOM 0 HD2 LYS A 71 1.354 1.077 -3.285 1.00 1.07 H new ATOM 0 HD3 LYS A 71 0.911 0.587 -4.908 1.00 1.07 H new ATOM 0 HE2 LYS A 71 2.632 -1.402 -3.531 1.00 0.98 H new ATOM 0 HE3 LYS A 71 1.116 -1.121 -2.698 1.00 0.98 H new ATOM 0 HZ1 LYS A 71 0.268 -2.537 -4.201 1.00 1.81 H new ATOM 0 HZ2 LYS A 71 0.342 -1.249 -5.305 1.00 1.81 H new ATOM 0 HZ3 LYS A 71 1.596 -2.393 -5.249 1.00 1.81 H new ATOM 337 N LEU A 72 4.130 1.789 -1.671 1.00 0.34 N ATOM 338 CA LEU A 72 5.266 1.348 -0.797 1.00 0.38 C ATOM 339 C LEU A 72 5.521 -0.150 -0.998 1.00 0.38 C ATOM 340 O LEU A 72 6.606 -0.558 -1.362 1.00 0.61 O ATOM 341 CB LEU A 72 4.926 1.618 0.681 1.00 0.42 C ATOM 342 CG LEU A 72 3.995 2.828 0.804 1.00 0.39 C ATOM 343 CD1 LEU A 72 3.309 2.809 2.165 1.00 0.59 C ATOM 344 CD2 LEU A 72 4.807 4.112 0.670 1.00 0.59 C ATOM 0 H LEU A 72 3.224 1.387 -1.431 1.00 0.34 H new ATOM 0 HA LEU A 72 6.161 1.908 -1.068 1.00 0.38 H new ATOM 0 HB2 LEU A 72 4.450 0.740 1.117 1.00 0.42 H new ATOM 0 HB3 LEU A 72 5.842 1.797 1.244 1.00 0.42 H new ATOM 0 HG LEU A 72 3.244 2.785 0.015 1.00 0.39 H new ATOM 0 HD11 LEU A 72 2.647 3.671 2.251 1.00 0.59 H new ATOM 0 HD12 LEU A 72 2.727 1.893 2.266 1.00 0.59 H new ATOM 0 HD13 LEU A 72 4.062 2.850 2.952 1.00 0.59 H new ATOM 0 HD21 LEU A 72 4.144 4.973 0.758 1.00 0.59 H new ATOM 0 HD22 LEU A 72 5.559 4.151 1.459 1.00 0.59 H new ATOM 0 HD23 LEU A 72 5.300 4.131 -0.302 1.00 0.59 H new ATOM 356 N CYS A 73 4.527 -0.974 -0.763 1.00 0.42 N ATOM 357 CA CYS A 73 4.710 -2.449 -0.946 1.00 0.41 C ATOM 358 C CYS A 73 3.465 -3.043 -1.611 1.00 0.39 C ATOM 359 O CYS A 73 2.356 -2.578 -1.407 1.00 0.57 O ATOM 360 CB CYS A 73 4.946 -3.116 0.414 1.00 0.48 C ATOM 361 SG CYS A 73 3.873 -2.359 1.658 1.00 0.97 S ATOM 0 H CYS A 73 3.598 -0.689 -0.453 1.00 0.42 H new ATOM 0 HA CYS A 73 5.576 -2.629 -1.583 1.00 0.41 H new ATOM 0 HB2 CYS A 73 4.743 -4.185 0.346 1.00 0.48 H new ATOM 0 HB3 CYS A 73 5.990 -3.008 0.706 1.00 0.48 H new ATOM 366 N ASP A 74 3.641 -4.059 -2.414 1.00 0.34 N ATOM 367 CA ASP A 74 2.476 -4.681 -3.114 1.00 0.42 C ATOM 368 C ASP A 74 1.701 -5.590 -2.151 1.00 0.42 C ATOM 369 O ASP A 74 2.271 -6.417 -1.460 1.00 0.88 O ATOM 370 CB ASP A 74 2.985 -5.488 -4.316 1.00 0.52 C ATOM 371 CG ASP A 74 2.502 -4.860 -5.630 1.00 0.93 C ATOM 372 OD1 ASP A 74 2.331 -3.647 -5.680 1.00 1.43 O ATOM 373 OD2 ASP A 74 2.304 -5.606 -6.571 1.00 1.32 O ATOM 0 H ASP A 74 4.544 -4.487 -2.617 1.00 0.34 H new ATOM 0 HA ASP A 74 1.801 -3.899 -3.462 1.00 0.42 H new ATOM 0 HB2 ASP A 74 4.074 -5.524 -4.302 1.00 0.52 H new ATOM 0 HB3 ASP A 74 2.632 -6.517 -4.247 1.00 0.52 H new ATOM 378 N CYS A 75 0.401 -5.430 -2.098 1.00 0.54 N ATOM 379 CA CYS A 75 -0.434 -6.268 -1.177 1.00 0.58 C ATOM 380 C CYS A 75 -0.450 -7.728 -1.663 1.00 0.54 C ATOM 381 O CYS A 75 -0.509 -7.980 -2.852 1.00 0.54 O ATOM 382 CB CYS A 75 -1.862 -5.717 -1.145 1.00 0.76 C ATOM 383 SG CYS A 75 -1.846 -4.046 -0.452 1.00 0.85 S ATOM 0 H CYS A 75 -0.121 -4.753 -2.654 1.00 0.54 H new ATOM 0 HA CYS A 75 -0.008 -6.235 -0.174 1.00 0.58 H new ATOM 0 HB2 CYS A 75 -2.280 -5.701 -2.152 1.00 0.76 H new ATOM 0 HB3 CYS A 75 -2.500 -6.365 -0.545 1.00 0.76 H new ATOM 388 N PRO A 76 -0.392 -8.646 -0.719 1.00 0.56 N ATOM 389 CA PRO A 76 -0.394 -10.108 -0.995 1.00 0.58 C ATOM 390 C PRO A 76 -1.692 -10.533 -1.704 1.00 0.51 C ATOM 391 O PRO A 76 -2.721 -9.881 -1.589 1.00 0.51 O ATOM 392 CB PRO A 76 -0.293 -10.796 0.371 1.00 0.64 C ATOM 393 CG PRO A 76 -0.245 -9.697 1.448 1.00 0.68 C ATOM 394 CD PRO A 76 -0.320 -8.341 0.733 1.00 0.63 C ATOM 0 HA PRO A 76 0.432 -10.382 -1.651 1.00 0.58 H new ATOM 0 HB2 PRO A 76 -1.148 -11.452 0.533 1.00 0.64 H new ATOM 0 HB3 PRO A 76 0.600 -11.419 0.420 1.00 0.64 H new ATOM 0 HG2 PRO A 76 -1.075 -9.808 2.145 1.00 0.68 H new ATOM 0 HG3 PRO A 76 0.673 -9.772 2.031 1.00 0.68 H new ATOM 0 HD2 PRO A 76 -1.195 -7.777 1.057 1.00 0.63 H new ATOM 0 HD3 PRO A 76 0.554 -7.731 0.961 1.00 0.63 H new ATOM 402 N ARG A 77 -1.648 -11.633 -2.424 1.00 0.53 N ATOM 403 CA ARG A 77 -2.868 -12.133 -3.142 1.00 0.54 C ATOM 404 C ARG A 77 -4.055 -12.208 -2.167 1.00 0.49 C ATOM 405 O ARG A 77 -3.921 -12.651 -1.036 1.00 0.53 O ATOM 406 CB ARG A 77 -2.590 -13.527 -3.723 1.00 0.62 C ATOM 407 CG ARG A 77 -2.135 -14.478 -2.607 1.00 0.63 C ATOM 408 CD ARG A 77 -2.975 -15.760 -2.642 1.00 1.01 C ATOM 409 NE ARG A 77 -4.163 -15.610 -1.744 1.00 1.51 N ATOM 410 CZ ARG A 77 -4.031 -15.731 -0.459 1.00 2.29 C ATOM 411 NH1 ARG A 77 -4.033 -16.908 0.080 1.00 2.68 N ATOM 412 NH2 ARG A 77 -3.904 -14.675 0.277 1.00 3.18 N ATOM 0 H ARG A 77 -0.815 -12.208 -2.545 1.00 0.53 H new ATOM 0 HA ARG A 77 -3.113 -11.445 -3.951 1.00 0.54 H new ATOM 0 HB2 ARG A 77 -3.489 -13.917 -4.201 1.00 0.62 H new ATOM 0 HB3 ARG A 77 -1.822 -13.463 -4.493 1.00 0.62 H new ATOM 0 HG2 ARG A 77 -1.080 -14.720 -2.731 1.00 0.63 H new ATOM 0 HG3 ARG A 77 -2.238 -13.991 -1.637 1.00 0.63 H new ATOM 0 HD2 ARG A 77 -3.301 -15.965 -3.662 1.00 1.01 H new ATOM 0 HD3 ARG A 77 -2.372 -16.610 -2.324 1.00 1.01 H new ATOM 0 HE ARG A 77 -5.080 -15.412 -2.144 1.00 1.51 H new ATOM 0 HH11 ARG A 77 -4.138 -17.737 -0.505 1.00 2.68 H new ATOM 0 HH12 ARG A 77 -3.929 -17.007 1.090 1.00 2.68 H new ATOM 0 HH21 ARG A 77 -3.908 -13.750 -0.153 1.00 3.18 H new ATOM 0 HH22 ARG A 77 -3.800 -14.767 1.288 1.00 3.18 H new ATOM 426 N GLY A 78 -5.213 -11.766 -2.590 1.00 0.55 N ATOM 427 CA GLY A 78 -6.412 -11.793 -1.692 1.00 0.62 C ATOM 428 C GLY A 78 -6.565 -10.431 -1.010 1.00 0.55 C ATOM 429 O GLY A 78 -7.655 -9.908 -0.890 1.00 0.60 O ATOM 0 H GLY A 78 -5.382 -11.386 -3.521 1.00 0.55 H new ATOM 0 HA2 GLY A 78 -7.307 -12.026 -2.269 1.00 0.62 H new ATOM 0 HA3 GLY A 78 -6.302 -12.577 -0.943 1.00 0.62 H new ATOM 433 N THR A 79 -5.473 -9.852 -0.575 1.00 0.49 N ATOM 434 CA THR A 79 -5.532 -8.512 0.089 1.00 0.47 C ATOM 435 C THR A 79 -5.648 -7.411 -0.979 1.00 0.61 C ATOM 436 O THR A 79 -5.550 -7.667 -2.172 1.00 1.16 O ATOM 437 CB THR A 79 -4.260 -8.290 0.922 1.00 0.55 C ATOM 438 OG1 THR A 79 -3.148 -8.095 0.058 1.00 0.71 O ATOM 439 CG2 THR A 79 -3.996 -9.506 1.816 1.00 0.59 C ATOM 0 H THR A 79 -4.538 -10.252 -0.652 1.00 0.49 H new ATOM 0 HA THR A 79 -6.402 -8.473 0.744 1.00 0.47 H new ATOM 0 HB THR A 79 -4.400 -7.407 1.546 1.00 0.55 H new ATOM 0 HG1 THR A 79 -3.261 -8.639 -0.749 1.00 0.71 H new ATOM 0 HG21 THR A 79 -3.092 -9.338 2.402 1.00 0.59 H new ATOM 0 HG22 THR A 79 -4.841 -9.654 2.488 1.00 0.59 H new ATOM 0 HG23 THR A 79 -3.866 -10.393 1.195 1.00 0.59 H new ATOM 447 N SER A 80 -5.858 -6.189 -0.562 1.00 0.38 N ATOM 448 CA SER A 80 -5.988 -5.065 -1.541 1.00 0.46 C ATOM 449 C SER A 80 -5.280 -3.808 -1.018 1.00 0.52 C ATOM 450 O SER A 80 -5.062 -3.641 0.174 1.00 1.46 O ATOM 451 CB SER A 80 -7.469 -4.758 -1.767 1.00 0.57 C ATOM 452 OG SER A 80 -7.599 -3.820 -2.833 1.00 1.39 O ATOM 0 H SER A 80 -5.946 -5.919 0.418 1.00 0.38 H new ATOM 0 HA SER A 80 -5.522 -5.363 -2.480 1.00 0.46 H new ATOM 0 HB2 SER A 80 -8.010 -5.674 -2.005 1.00 0.57 H new ATOM 0 HB3 SER A 80 -7.912 -4.354 -0.856 1.00 0.57 H new ATOM 0 HG SER A 80 -8.547 -3.623 -2.981 1.00 1.39 H new ATOM 458 N CYS A 81 -4.928 -2.915 -1.910 1.00 0.58 N ATOM 459 CA CYS A 81 -4.244 -1.654 -1.493 1.00 0.43 C ATOM 460 C CYS A 81 -5.303 -0.644 -1.037 1.00 0.41 C ATOM 461 O CYS A 81 -5.652 0.277 -1.758 1.00 0.52 O ATOM 462 CB CYS A 81 -3.444 -1.082 -2.670 1.00 0.54 C ATOM 463 SG CYS A 81 -1.677 -1.370 -2.391 1.00 0.98 S ATOM 0 H CYS A 81 -5.086 -3.007 -2.913 1.00 0.58 H new ATOM 0 HA CYS A 81 -3.557 -1.860 -0.672 1.00 0.43 H new ATOM 0 HB2 CYS A 81 -3.758 -1.553 -3.601 1.00 0.54 H new ATOM 0 HB3 CYS A 81 -3.638 -0.014 -2.772 1.00 0.54 H new ATOM 468 N ASN A 82 -5.828 -0.826 0.153 1.00 0.37 N ATOM 469 CA ASN A 82 -6.879 0.104 0.671 1.00 0.50 C ATOM 470 C ASN A 82 -6.356 1.551 0.628 1.00 0.46 C ATOM 471 O ASN A 82 -5.561 1.959 1.451 1.00 0.44 O ATOM 472 CB ASN A 82 -7.234 -0.293 2.110 1.00 0.60 C ATOM 473 CG ASN A 82 -8.712 -0.673 2.184 1.00 0.87 C ATOM 474 OD1 ASN A 82 -9.562 0.180 2.326 1.00 1.57 O ATOM 475 ND2 ASN A 82 -9.060 -1.924 2.087 1.00 1.30 N ATOM 0 H ASN A 82 -5.572 -1.582 0.788 1.00 0.37 H new ATOM 0 HA ASN A 82 -7.772 0.038 0.050 1.00 0.50 H new ATOM 0 HB2 ASN A 82 -6.616 -1.131 2.430 1.00 0.60 H new ATOM 0 HB3 ASN A 82 -7.026 0.534 2.789 1.00 0.60 H new ATOM 0 HD21 ASN A 82 -10.045 -2.184 2.131 1.00 1.30 H new ATOM 0 HD22 ASN A 82 -8.347 -2.644 1.967 1.00 1.30 H new ATOM 482 N SER A 83 -6.798 2.324 -0.335 1.00 0.52 N ATOM 483 CA SER A 83 -6.331 3.748 -0.459 1.00 0.53 C ATOM 484 C SER A 83 -6.917 4.614 0.667 1.00 0.56 C ATOM 485 O SER A 83 -6.315 5.595 1.071 1.00 0.64 O ATOM 486 CB SER A 83 -6.769 4.315 -1.814 1.00 0.61 C ATOM 487 OG SER A 83 -8.094 3.878 -2.103 1.00 1.33 O ATOM 0 H SER A 83 -7.467 2.030 -1.047 1.00 0.52 H new ATOM 0 HA SER A 83 -5.244 3.763 -0.383 1.00 0.53 H new ATOM 0 HB2 SER A 83 -6.729 5.404 -1.795 1.00 0.61 H new ATOM 0 HB3 SER A 83 -6.086 3.985 -2.597 1.00 0.61 H new ATOM 0 HG SER A 83 -8.059 3.047 -2.621 1.00 1.33 H new ATOM 493 N PHE A 84 -8.076 4.270 1.178 1.00 0.57 N ATOM 494 CA PHE A 84 -8.687 5.088 2.282 1.00 0.61 C ATOM 495 C PHE A 84 -7.907 4.845 3.583 1.00 0.56 C ATOM 496 O PHE A 84 -7.543 5.778 4.284 1.00 0.56 O ATOM 497 CB PHE A 84 -10.164 4.703 2.501 1.00 0.73 C ATOM 498 CG PHE A 84 -10.825 4.318 1.195 1.00 0.80 C ATOM 499 CD1 PHE A 84 -11.062 5.287 0.212 1.00 1.36 C ATOM 500 CD2 PHE A 84 -11.207 2.990 0.973 1.00 1.18 C ATOM 501 CE1 PHE A 84 -11.682 4.926 -0.991 1.00 1.59 C ATOM 502 CE2 PHE A 84 -11.825 2.629 -0.229 1.00 1.28 C ATOM 503 CZ PHE A 84 -12.064 3.597 -1.211 1.00 1.25 C ATOM 0 H PHE A 84 -8.625 3.463 0.882 1.00 0.57 H new ATOM 0 HA PHE A 84 -8.639 6.140 2.000 1.00 0.61 H new ATOM 0 HB2 PHE A 84 -10.226 3.871 3.203 1.00 0.73 H new ATOM 0 HB3 PHE A 84 -10.699 5.540 2.950 1.00 0.73 H new ATOM 0 HD1 PHE A 84 -10.767 6.312 0.381 1.00 1.36 H new ATOM 0 HD2 PHE A 84 -11.024 2.243 1.731 1.00 1.18 H new ATOM 0 HE1 PHE A 84 -11.865 5.673 -1.749 1.00 1.59 H new ATOM 0 HE2 PHE A 84 -12.118 1.603 -0.399 1.00 1.28 H new ATOM 0 HZ PHE A 84 -12.543 3.319 -2.138 1.00 1.25 H new ATOM 513 N LEU A 85 -7.660 3.595 3.907 1.00 0.54 N ATOM 514 CA LEU A 85 -6.913 3.252 5.163 1.00 0.54 C ATOM 515 C LEU A 85 -5.392 3.232 4.904 1.00 0.41 C ATOM 516 O LEU A 85 -4.611 3.479 5.802 1.00 0.41 O ATOM 517 CB LEU A 85 -7.373 1.873 5.660 1.00 0.65 C ATOM 518 CG LEU A 85 -8.799 1.971 6.216 1.00 0.85 C ATOM 519 CD1 LEU A 85 -9.811 1.821 5.078 1.00 1.83 C ATOM 520 CD2 LEU A 85 -9.026 0.857 7.238 1.00 1.44 C ATOM 0 H LEU A 85 -7.947 2.791 3.349 1.00 0.54 H new ATOM 0 HA LEU A 85 -7.122 4.009 5.919 1.00 0.54 H new ATOM 0 HB2 LEU A 85 -7.340 1.152 4.843 1.00 0.65 H new ATOM 0 HB3 LEU A 85 -6.695 1.510 6.433 1.00 0.65 H new ATOM 0 HG LEU A 85 -8.930 2.942 6.693 1.00 0.85 H new ATOM 0 HD11 LEU A 85 -10.822 1.891 5.479 1.00 1.83 H new ATOM 0 HD12 LEU A 85 -9.655 2.613 4.346 1.00 1.83 H new ATOM 0 HD13 LEU A 85 -9.678 0.852 4.598 1.00 1.83 H new ATOM 0 HD21 LEU A 85 -10.039 0.927 7.633 1.00 1.44 H new ATOM 0 HD22 LEU A 85 -8.890 -0.112 6.757 1.00 1.44 H new ATOM 0 HD23 LEU A 85 -8.311 0.960 8.054 1.00 1.44 H new ATOM 532 N LEU A 86 -4.980 2.938 3.683 1.00 0.34 N ATOM 533 CA LEU A 86 -3.517 2.893 3.314 1.00 0.29 C ATOM 534 C LEU A 86 -2.857 1.581 3.783 1.00 0.28 C ATOM 535 O LEU A 86 -1.659 1.411 3.642 1.00 0.36 O ATOM 536 CB LEU A 86 -2.768 4.092 3.920 1.00 0.35 C ATOM 537 CG LEU A 86 -3.415 5.398 3.459 1.00 0.41 C ATOM 538 CD1 LEU A 86 -2.892 6.551 4.313 1.00 0.48 C ATOM 539 CD2 LEU A 86 -3.062 5.653 1.995 1.00 0.45 C ATOM 0 H LEU A 86 -5.611 2.723 2.911 1.00 0.34 H new ATOM 0 HA LEU A 86 -3.455 2.941 2.227 1.00 0.29 H new ATOM 0 HB2 LEU A 86 -2.787 4.031 5.008 1.00 0.35 H new ATOM 0 HB3 LEU A 86 -1.721 4.068 3.618 1.00 0.35 H new ATOM 0 HG LEU A 86 -4.497 5.325 3.565 1.00 0.41 H new ATOM 0 HD11 LEU A 86 -3.352 7.484 3.986 1.00 0.48 H new ATOM 0 HD12 LEU A 86 -3.140 6.371 5.359 1.00 0.48 H new ATOM 0 HD13 LEU A 86 -1.810 6.623 4.204 1.00 0.48 H new ATOM 0 HD21 LEU A 86 -3.523 6.584 1.666 1.00 0.45 H new ATOM 0 HD22 LEU A 86 -1.980 5.727 1.889 1.00 0.45 H new ATOM 0 HD23 LEU A 86 -3.431 4.830 1.383 1.00 0.45 H new ATOM 551 N LYS A 87 -3.615 0.652 4.326 1.00 0.31 N ATOM 552 CA LYS A 87 -3.017 -0.643 4.791 1.00 0.39 C ATOM 553 C LYS A 87 -3.463 -1.795 3.866 1.00 0.51 C ATOM 554 O LYS A 87 -4.606 -1.857 3.448 1.00 1.07 O ATOM 555 CB LYS A 87 -3.480 -0.914 6.234 1.00 0.48 C ATOM 556 CG LYS A 87 -2.317 -1.466 7.071 1.00 1.23 C ATOM 557 CD LYS A 87 -1.417 -0.317 7.555 1.00 1.27 C ATOM 558 CE LYS A 87 -0.987 -0.556 9.011 1.00 1.44 C ATOM 559 NZ LYS A 87 0.032 -1.652 9.078 1.00 2.07 N ATOM 0 H LYS A 87 -4.622 0.736 4.467 1.00 0.31 H new ATOM 0 HA LYS A 87 -1.929 -0.578 4.760 1.00 0.39 H new ATOM 0 HB2 LYS A 87 -3.855 0.006 6.682 1.00 0.48 H new ATOM 0 HB3 LYS A 87 -4.305 -1.626 6.231 1.00 0.48 H new ATOM 0 HG2 LYS A 87 -2.706 -2.018 7.927 1.00 1.23 H new ATOM 0 HG3 LYS A 87 -1.733 -2.169 6.476 1.00 1.23 H new ATOM 0 HD2 LYS A 87 -0.537 -0.241 6.916 1.00 1.27 H new ATOM 0 HD3 LYS A 87 -1.951 0.630 7.477 1.00 1.27 H new ATOM 0 HE2 LYS A 87 -0.573 0.361 9.430 1.00 1.44 H new ATOM 0 HE3 LYS A 87 -1.855 -0.820 9.615 1.00 1.44 H new ATOM 0 HZ1 LYS A 87 0.314 -1.804 10.067 1.00 2.07 H new ATOM 0 HZ2 LYS A 87 -0.376 -2.529 8.696 1.00 2.07 H new ATOM 0 HZ3 LYS A 87 0.866 -1.385 8.517 1.00 2.07 H new ATOM 573 N CYS A 88 -2.557 -2.695 3.539 1.00 0.36 N ATOM 574 CA CYS A 88 -2.895 -3.854 2.634 1.00 0.41 C ATOM 575 C CYS A 88 -4.058 -4.660 3.221 1.00 0.45 C ATOM 576 O CYS A 88 -3.876 -5.457 4.126 1.00 0.68 O ATOM 577 CB CYS A 88 -1.677 -4.778 2.483 1.00 0.57 C ATOM 578 SG CYS A 88 -0.614 -4.182 1.144 1.00 1.05 S ATOM 0 H CYS A 88 -1.590 -2.677 3.862 1.00 0.36 H new ATOM 0 HA CYS A 88 -3.179 -3.458 1.659 1.00 0.41 H new ATOM 0 HB2 CYS A 88 -1.116 -4.811 3.417 1.00 0.57 H new ATOM 0 HB3 CYS A 88 -2.006 -5.796 2.273 1.00 0.57 H new ATOM 583 N LEU A 89 -5.240 -4.463 2.700 1.00 0.44 N ATOM 584 CA LEU A 89 -6.437 -5.202 3.196 1.00 0.58 C ATOM 585 C LEU A 89 -7.416 -5.398 2.030 1.00 0.94 C ATOM 586 O LEU A 89 -7.898 -4.406 1.501 1.00 1.57 O ATOM 587 CB LEU A 89 -7.110 -4.394 4.315 1.00 0.90 C ATOM 588 CG LEU A 89 -6.819 -5.042 5.671 1.00 1.78 C ATOM 589 CD1 LEU A 89 -6.855 -3.975 6.762 1.00 2.47 C ATOM 590 CD2 LEU A 89 -7.878 -6.105 5.972 1.00 2.29 C ATOM 591 OXT LEU A 89 -7.640 -6.541 1.663 1.00 1.56 O ATOM 0 H LEU A 89 -5.429 -3.810 1.939 1.00 0.44 H new ATOM 0 HA LEU A 89 -6.140 -6.173 3.591 1.00 0.58 H new ATOM 0 HB2 LEU A 89 -6.743 -3.368 4.306 1.00 0.90 H new ATOM 0 HB3 LEU A 89 -8.186 -4.349 4.147 1.00 0.90 H new ATOM 0 HG LEU A 89 -5.834 -5.507 5.643 1.00 1.78 H new ATOM 0 HD11 LEU A 89 -6.648 -4.435 7.728 1.00 2.47 H new ATOM 0 HD12 LEU A 89 -6.102 -3.215 6.553 1.00 2.47 H new ATOM 0 HD13 LEU A 89 -7.841 -3.511 6.785 1.00 2.47 H new ATOM 0 HD21 LEU A 89 -7.668 -6.564 6.938 1.00 2.29 H new ATOM 0 HD22 LEU A 89 -8.863 -5.640 5.998 1.00 2.29 H new ATOM 0 HD23 LEU A 89 -7.858 -6.869 5.195 1.00 2.29 H new TER 603 LEU A 89