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= -2.5! C(o=-2.5!,f=-2.7!) USER MOD Single : A 54 MET CE :methyl 158:sc= -1.91! (180deg=-2.12!) USER MOD Single : A 60 GLN : amide:sc= -0.158 X(o=-0.16,f=-0.25) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 LYS NZ :NH3+ 164:sc= 1.24 (180deg=1.16) USER MOD Single : A 79 THR OG1 : rot -51:sc= -2.56! USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD Single : A 82 ASN : amide:sc= 0.562 K(o=0.56,f=-2.3) USER MOD Single : A 83 SER OG : rot 179:sc= 1.03 USER MOD Single : A 87 LYS NZ :NH3+ 149:sc= 1.07! (180deg=-3.04!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 49 9.085 -9.422 -12.541 1.00 4.14 N ATOM 2 CA TYR A 49 8.454 -8.234 -13.198 1.00 3.83 C ATOM 3 C TYR A 49 8.774 -6.962 -12.394 1.00 3.21 C ATOM 4 O TYR A 49 9.512 -7.002 -11.425 1.00 3.59 O ATOM 5 CB TYR A 49 6.932 -8.428 -13.252 1.00 4.47 C ATOM 6 CG TYR A 49 6.598 -9.623 -14.111 1.00 5.32 C ATOM 7 CD1 TYR A 49 6.803 -9.570 -15.495 1.00 5.67 C ATOM 8 CD2 TYR A 49 6.081 -10.786 -13.524 1.00 6.14 C ATOM 9 CE1 TYR A 49 6.492 -10.679 -16.291 1.00 6.75 C ATOM 10 CE2 TYR A 49 5.771 -11.893 -14.322 1.00 7.17 C ATOM 11 CZ TYR A 49 5.978 -11.838 -15.704 1.00 7.45 C ATOM 12 OH TYR A 49 5.675 -12.928 -16.491 1.00 8.63 O ATOM 0 HA TYR A 49 8.849 -8.132 -14.209 1.00 3.83 H new ATOM 0 HB2 TYR A 49 6.539 -8.571 -12.246 1.00 4.47 H new ATOM 0 HB3 TYR A 49 6.457 -7.534 -13.656 1.00 4.47 H new ATOM 0 HD1 TYR A 49 7.201 -8.674 -15.948 1.00 5.67 H new ATOM 0 HD2 TYR A 49 5.922 -10.828 -12.457 1.00 6.14 H new ATOM 0 HE1 TYR A 49 6.649 -10.639 -17.359 1.00 6.75 H new ATOM 0 HE2 TYR A 49 5.372 -12.789 -13.871 1.00 7.17 H new ATOM 0 HH TYR A 49 5.329 -13.652 -15.928 1.00 8.63 H new ATOM 24 N GLY A 50 8.211 -5.837 -12.784 1.00 2.70 N ATOM 25 CA GLY A 50 8.463 -4.560 -12.039 1.00 2.43 C ATOM 26 C GLY A 50 7.698 -4.597 -10.715 1.00 2.14 C ATOM 27 O GLY A 50 6.731 -3.883 -10.525 1.00 2.79 O ATOM 0 H GLY A 50 7.588 -5.751 -13.587 1.00 2.70 H new ATOM 0 HA2 GLY A 50 9.530 -4.436 -11.854 1.00 2.43 H new ATOM 0 HA3 GLY A 50 8.142 -3.706 -12.636 1.00 2.43 H new ATOM 31 N GLN A 51 8.121 -5.438 -9.808 1.00 1.74 N ATOM 32 CA GLN A 51 7.424 -5.552 -8.490 1.00 1.63 C ATOM 33 C GLN A 51 8.384 -5.212 -7.340 1.00 1.31 C ATOM 34 O GLN A 51 9.568 -4.992 -7.539 1.00 1.69 O ATOM 35 CB GLN A 51 6.877 -6.978 -8.319 1.00 2.04 C ATOM 36 CG GLN A 51 8.004 -8.010 -8.479 1.00 2.04 C ATOM 37 CD GLN A 51 7.492 -9.212 -9.280 1.00 2.88 C ATOM 38 OE1 GLN A 51 8.011 -9.522 -10.335 1.00 3.50 O ATOM 39 NE2 GLN A 51 6.488 -9.904 -8.827 1.00 3.42 N ATOM 0 H GLN A 51 8.925 -6.055 -9.923 1.00 1.74 H new ATOM 0 HA GLN A 51 6.597 -4.843 -8.466 1.00 1.63 H new ATOM 0 HB2 GLN A 51 6.418 -7.082 -7.336 1.00 2.04 H new ATOM 0 HB3 GLN A 51 6.097 -7.165 -9.057 1.00 2.04 H new ATOM 0 HG2 GLN A 51 8.855 -7.558 -8.988 1.00 2.04 H new ATOM 0 HG3 GLN A 51 8.354 -8.336 -7.499 1.00 2.04 H new ATOM 0 HE21 GLN A 51 6.050 -9.648 -7.942 1.00 3.42 H new ATOM 0 HE22 GLN A 51 6.139 -10.703 -9.356 1.00 3.42 H new ATOM 48 N VAL A 52 7.866 -5.160 -6.143 1.00 1.27 N ATOM 49 CA VAL A 52 8.703 -4.826 -4.947 1.00 1.07 C ATOM 50 C VAL A 52 8.468 -5.893 -3.858 1.00 0.87 C ATOM 51 O VAL A 52 7.616 -6.750 -4.022 1.00 0.81 O ATOM 52 CB VAL A 52 8.277 -3.435 -4.441 1.00 1.21 C ATOM 53 CG1 VAL A 52 8.658 -2.375 -5.473 1.00 1.83 C ATOM 54 CG2 VAL A 52 6.760 -3.397 -4.236 1.00 1.44 C ATOM 0 H VAL A 52 6.883 -5.337 -5.937 1.00 1.27 H new ATOM 0 HA VAL A 52 9.763 -4.814 -5.200 1.00 1.07 H new ATOM 0 HB VAL A 52 8.782 -3.235 -3.496 1.00 1.21 H new ATOM 0 HG11 VAL A 52 8.356 -1.392 -5.113 1.00 1.83 H new ATOM 0 HG12 VAL A 52 9.737 -2.389 -5.628 1.00 1.83 H new ATOM 0 HG13 VAL A 52 8.154 -2.587 -6.416 1.00 1.83 H new ATOM 0 HG21 VAL A 52 6.466 -2.410 -3.878 1.00 1.44 H new ATOM 0 HG22 VAL A 52 6.260 -3.604 -5.182 1.00 1.44 H new ATOM 0 HG23 VAL A 52 6.473 -4.150 -3.502 1.00 1.44 H new ATOM 64 N PRO A 53 9.214 -5.825 -2.769 1.00 0.82 N ATOM 65 CA PRO A 53 9.069 -6.790 -1.651 1.00 0.70 C ATOM 66 C PRO A 53 7.595 -6.868 -1.221 1.00 0.58 C ATOM 67 O PRO A 53 6.998 -5.889 -0.796 1.00 0.86 O ATOM 68 CB PRO A 53 9.978 -6.277 -0.525 1.00 0.77 C ATOM 69 CG PRO A 53 10.678 -5.003 -1.042 1.00 0.92 C ATOM 70 CD PRO A 53 10.266 -4.809 -2.508 1.00 0.95 C ATOM 0 HA PRO A 53 9.361 -7.802 -1.932 1.00 0.70 H new ATOM 0 HB2 PRO A 53 9.395 -6.058 0.370 1.00 0.77 H new ATOM 0 HB3 PRO A 53 10.713 -7.034 -0.250 1.00 0.77 H new ATOM 0 HG2 PRO A 53 10.388 -4.138 -0.445 1.00 0.92 H new ATOM 0 HG3 PRO A 53 11.760 -5.100 -0.958 1.00 0.92 H new ATOM 0 HD2 PRO A 53 9.887 -3.801 -2.678 1.00 0.95 H new ATOM 0 HD3 PRO A 53 11.117 -4.947 -3.175 1.00 0.95 H new ATOM 78 N MET A 54 6.998 -8.027 -1.375 1.00 0.55 N ATOM 79 CA MET A 54 5.550 -8.210 -1.027 1.00 0.55 C ATOM 80 C MET A 54 5.254 -7.730 0.402 1.00 0.50 C ATOM 81 O MET A 54 6.009 -7.975 1.327 1.00 0.70 O ATOM 82 CB MET A 54 5.179 -9.692 -1.157 1.00 0.79 C ATOM 83 CG MET A 54 3.709 -9.819 -1.569 1.00 1.38 C ATOM 84 SD MET A 54 3.560 -9.576 -3.357 1.00 1.55 S ATOM 85 CE MET A 54 1.895 -10.258 -3.543 1.00 1.49 C ATOM 0 H MET A 54 7.458 -8.865 -1.731 1.00 0.55 H new ATOM 0 HA MET A 54 4.954 -7.612 -1.716 1.00 0.55 H new ATOM 0 HB2 MET A 54 5.818 -10.174 -1.897 1.00 0.79 H new ATOM 0 HB3 MET A 54 5.347 -10.204 -0.210 1.00 0.79 H new ATOM 0 HG2 MET A 54 3.326 -10.801 -1.292 1.00 1.38 H new ATOM 0 HG3 MET A 54 3.107 -9.081 -1.039 1.00 1.38 H new ATOM 0 HE1 MET A 54 1.443 -9.871 -4.456 1.00 1.49 H new ATOM 0 HE2 MET A 54 1.951 -11.345 -3.598 1.00 1.49 H new ATOM 0 HE3 MET A 54 1.286 -9.969 -2.686 1.00 1.49 H new ATOM 95 N CYS A 55 4.143 -7.060 0.578 1.00 0.45 N ATOM 96 CA CYS A 55 3.750 -6.560 1.931 1.00 0.58 C ATOM 97 C CYS A 55 2.898 -7.623 2.639 1.00 0.60 C ATOM 98 O CYS A 55 2.494 -8.603 2.039 1.00 1.19 O ATOM 99 CB CYS A 55 2.924 -5.279 1.782 1.00 0.78 C ATOM 100 SG CYS A 55 3.830 -3.897 2.510 1.00 1.09 S ATOM 0 H CYS A 55 3.484 -6.836 -0.167 1.00 0.45 H new ATOM 0 HA CYS A 55 4.647 -6.355 2.515 1.00 0.58 H new ATOM 0 HB2 CYS A 55 2.723 -5.083 0.729 1.00 0.78 H new ATOM 0 HB3 CYS A 55 1.959 -5.396 2.274 1.00 0.78 H new ATOM 105 N ASP A 56 2.610 -7.431 3.902 1.00 0.57 N ATOM 106 CA ASP A 56 1.771 -8.424 4.640 1.00 0.53 C ATOM 107 C ASP A 56 0.287 -8.007 4.585 1.00 0.49 C ATOM 108 O ASP A 56 -0.083 -7.051 3.917 1.00 0.52 O ATOM 109 CB ASP A 56 2.243 -8.507 6.097 1.00 0.61 C ATOM 110 CG ASP A 56 2.158 -9.959 6.575 1.00 1.16 C ATOM 111 OD1 ASP A 56 1.048 -10.454 6.709 1.00 1.73 O ATOM 112 OD2 ASP A 56 3.201 -10.551 6.789 1.00 1.69 O ATOM 0 H ASP A 56 2.919 -6.630 4.453 1.00 0.57 H new ATOM 0 HA ASP A 56 1.875 -9.403 4.172 1.00 0.53 H new ATOM 0 HB2 ASP A 56 3.267 -8.144 6.181 1.00 0.61 H new ATOM 0 HB3 ASP A 56 1.626 -7.868 6.728 1.00 0.61 H new ATOM 117 N ALA A 57 -0.566 -8.727 5.275 1.00 0.52 N ATOM 118 CA ALA A 57 -2.024 -8.392 5.265 1.00 0.57 C ATOM 119 C ALA A 57 -2.294 -7.175 6.164 1.00 0.59 C ATOM 120 O ALA A 57 -1.880 -7.125 7.309 1.00 1.25 O ATOM 121 CB ALA A 57 -2.830 -9.593 5.771 1.00 0.71 C ATOM 0 H ALA A 57 -0.313 -9.534 5.846 1.00 0.52 H new ATOM 0 HA ALA A 57 -2.326 -8.153 4.245 1.00 0.57 H new ATOM 0 HB1 ALA A 57 -3.892 -9.348 5.763 1.00 0.71 H new ATOM 0 HB2 ALA A 57 -2.651 -10.451 5.123 1.00 0.71 H new ATOM 0 HB3 ALA A 57 -2.521 -9.836 6.788 1.00 0.71 H new ATOM 127 N GLY A 58 -3.000 -6.197 5.650 1.00 0.59 N ATOM 128 CA GLY A 58 -3.323 -4.979 6.456 1.00 0.62 C ATOM 129 C GLY A 58 -2.061 -4.155 6.740 1.00 0.58 C ATOM 130 O GLY A 58 -1.974 -3.505 7.763 1.00 1.09 O ATOM 0 H GLY A 58 -3.369 -6.191 4.699 1.00 0.59 H new ATOM 0 HA2 GLY A 58 -4.048 -4.366 5.920 1.00 0.62 H new ATOM 0 HA3 GLY A 58 -3.788 -5.274 7.397 1.00 0.62 H new ATOM 134 N GLU A 59 -1.091 -4.160 5.850 1.00 0.51 N ATOM 135 CA GLU A 59 0.151 -3.349 6.092 1.00 0.42 C ATOM 136 C GLU A 59 0.203 -2.165 5.107 1.00 0.36 C ATOM 137 O GLU A 59 -0.459 -2.174 4.087 1.00 0.45 O ATOM 138 CB GLU A 59 1.399 -4.227 5.927 1.00 0.44 C ATOM 139 CG GLU A 59 2.269 -4.158 7.200 1.00 0.77 C ATOM 140 CD GLU A 59 2.158 -2.780 7.872 1.00 1.06 C ATOM 141 OE1 GLU A 59 2.733 -1.836 7.357 1.00 1.53 O ATOM 142 OE2 GLU A 59 1.476 -2.686 8.884 1.00 1.87 O ATOM 0 H GLU A 59 -1.105 -4.685 4.975 1.00 0.51 H new ATOM 0 HA GLU A 59 0.128 -2.963 7.111 1.00 0.42 H new ATOM 0 HB2 GLU A 59 1.104 -5.259 5.734 1.00 0.44 H new ATOM 0 HB3 GLU A 59 1.976 -3.894 5.064 1.00 0.44 H new ATOM 0 HG2 GLU A 59 1.957 -4.933 7.900 1.00 0.77 H new ATOM 0 HG3 GLU A 59 3.309 -4.359 6.945 1.00 0.77 H new ATOM 149 N GLN A 60 0.969 -1.141 5.418 1.00 0.36 N ATOM 150 CA GLN A 60 1.047 0.061 4.521 1.00 0.37 C ATOM 151 C GLN A 60 1.639 -0.310 3.156 1.00 0.34 C ATOM 152 O GLN A 60 2.742 -0.818 3.061 1.00 0.38 O ATOM 153 CB GLN A 60 1.914 1.144 5.172 1.00 0.43 C ATOM 154 CG GLN A 60 1.759 2.454 4.384 1.00 0.53 C ATOM 155 CD GLN A 60 2.203 3.641 5.243 1.00 0.81 C ATOM 156 OE1 GLN A 60 1.749 3.803 6.353 1.00 1.43 O ATOM 157 NE2 GLN A 60 3.066 4.493 4.767 1.00 0.95 N ATOM 0 H GLN A 60 1.545 -1.087 6.258 1.00 0.36 H new ATOM 0 HA GLN A 60 0.035 0.438 4.373 1.00 0.37 H new ATOM 0 HB2 GLN A 60 1.615 1.292 6.210 1.00 0.43 H new ATOM 0 HB3 GLN A 60 2.959 0.833 5.183 1.00 0.43 H new ATOM 0 HG2 GLN A 60 2.355 2.412 3.472 1.00 0.53 H new ATOM 0 HG3 GLN A 60 0.720 2.584 4.080 1.00 0.53 H new ATOM 0 HE21 GLN A 60 3.451 4.360 3.832 1.00 0.95 H new ATOM 0 HE22 GLN A 60 3.357 5.293 5.329 1.00 0.95 H new ATOM 166 N CYS A 61 0.910 -0.052 2.096 1.00 0.33 N ATOM 167 CA CYS A 61 1.418 -0.383 0.724 1.00 0.35 C ATOM 168 C CYS A 61 1.547 0.880 -0.143 1.00 0.33 C ATOM 169 O CYS A 61 2.167 0.851 -1.194 1.00 0.33 O ATOM 170 CB CYS A 61 0.452 -1.359 0.049 1.00 0.44 C ATOM 171 SG CYS A 61 -1.045 -0.477 -0.470 1.00 0.49 S ATOM 0 H CYS A 61 -0.016 0.374 2.121 1.00 0.33 H new ATOM 0 HA CYS A 61 2.405 -0.834 0.825 1.00 0.35 H new ATOM 0 HB2 CYS A 61 0.931 -1.821 -0.814 1.00 0.44 H new ATOM 0 HB3 CYS A 61 0.192 -2.163 0.738 1.00 0.44 H new ATOM 176 N ALA A 62 0.977 1.981 0.280 1.00 0.33 N ATOM 177 CA ALA A 62 1.067 3.236 -0.526 1.00 0.34 C ATOM 178 C ALA A 62 0.772 4.459 0.357 1.00 0.38 C ATOM 179 O ALA A 62 -0.042 4.398 1.261 1.00 0.45 O ATOM 180 CB ALA A 62 0.047 3.166 -1.667 1.00 0.35 C ATOM 0 H ALA A 62 0.452 2.064 1.151 1.00 0.33 H new ATOM 0 HA ALA A 62 2.074 3.335 -0.931 1.00 0.34 H new ATOM 0 HB1 ALA A 62 0.104 4.077 -2.262 1.00 0.35 H new ATOM 0 HB2 ALA A 62 0.267 2.306 -2.299 1.00 0.35 H new ATOM 0 HB3 ALA A 62 -0.956 3.065 -1.253 1.00 0.35 H new ATOM 186 N VAL A 63 1.426 5.565 0.094 1.00 0.39 N ATOM 187 CA VAL A 63 1.183 6.800 0.909 1.00 0.42 C ATOM 188 C VAL A 63 0.232 7.744 0.155 1.00 0.26 C ATOM 189 O VAL A 63 0.230 7.797 -1.065 1.00 0.50 O ATOM 190 CB VAL A 63 2.510 7.525 1.197 1.00 0.58 C ATOM 191 CG1 VAL A 63 3.402 6.643 2.066 1.00 0.99 C ATOM 192 CG2 VAL A 63 3.248 7.834 -0.110 1.00 0.59 C ATOM 0 H VAL A 63 2.117 5.667 -0.649 1.00 0.39 H new ATOM 0 HA VAL A 63 0.729 6.508 1.856 1.00 0.42 H new ATOM 0 HB VAL A 63 2.285 8.457 1.715 1.00 0.58 H new ATOM 0 HG11 VAL A 63 4.340 7.160 2.267 1.00 0.99 H new ATOM 0 HG12 VAL A 63 2.896 6.430 3.008 1.00 0.99 H new ATOM 0 HG13 VAL A 63 3.608 5.708 1.545 1.00 0.99 H new ATOM 0 HG21 VAL A 63 4.184 8.347 0.113 1.00 0.59 H new ATOM 0 HG22 VAL A 63 3.460 6.904 -0.637 1.00 0.59 H new ATOM 0 HG23 VAL A 63 2.625 8.472 -0.737 1.00 0.59 H new ATOM 202 N ARG A 64 -0.572 8.490 0.877 1.00 0.45 N ATOM 203 CA ARG A 64 -1.527 9.442 0.223 1.00 0.39 C ATOM 204 C ARG A 64 -1.061 10.885 0.468 1.00 0.39 C ATOM 205 O ARG A 64 -0.867 11.301 1.597 1.00 0.59 O ATOM 206 CB ARG A 64 -2.931 9.248 0.816 1.00 0.61 C ATOM 207 CG ARG A 64 -3.827 8.527 -0.195 1.00 1.33 C ATOM 208 CD ARG A 64 -5.207 9.188 -0.219 1.00 1.68 C ATOM 209 NE ARG A 64 -6.254 8.166 0.081 1.00 2.30 N ATOM 210 CZ ARG A 64 -7.473 8.337 -0.323 1.00 2.84 C ATOM 211 NH1 ARG A 64 -8.218 9.244 0.224 1.00 3.58 N ATOM 212 NH2 ARG A 64 -7.939 7.589 -1.271 1.00 3.11 N ATOM 0 H ARG A 64 -0.608 8.480 1.896 1.00 0.45 H new ATOM 0 HA ARG A 64 -1.556 9.248 -0.849 1.00 0.39 H new ATOM 0 HB2 ARG A 64 -2.869 8.670 1.738 1.00 0.61 H new ATOM 0 HB3 ARG A 64 -3.363 10.215 1.074 1.00 0.61 H new ATOM 0 HG2 ARG A 64 -3.377 8.565 -1.187 1.00 1.33 H new ATOM 0 HG3 ARG A 64 -3.921 7.475 0.073 1.00 1.33 H new ATOM 0 HD2 ARG A 64 -5.249 9.993 0.514 1.00 1.68 H new ATOM 0 HD3 ARG A 64 -5.390 9.636 -1.196 1.00 1.68 H new ATOM 0 HE ARG A 64 -6.008 7.328 0.607 1.00 2.30 H new ATOM 0 HH11 ARG A 64 -7.845 9.826 0.975 1.00 3.58 H new ATOM 0 HH12 ARG A 64 -9.177 9.377 -0.096 1.00 3.58 H new ATOM 0 HH21 ARG A 64 -7.348 6.873 -1.693 1.00 3.11 H new ATOM 0 HH22 ARG A 64 -8.897 7.716 -1.596 1.00 3.11 H new ATOM 226 N LYS A 65 -0.876 11.652 -0.581 1.00 0.48 N ATOM 227 CA LYS A 65 -0.418 13.071 -0.406 1.00 0.63 C ATOM 228 C LYS A 65 -1.141 13.987 -1.407 1.00 0.86 C ATOM 229 O LYS A 65 -1.016 13.830 -2.612 1.00 1.70 O ATOM 230 CB LYS A 65 1.109 13.183 -0.610 1.00 0.76 C ATOM 231 CG LYS A 65 1.726 11.811 -0.916 1.00 0.86 C ATOM 232 CD LYS A 65 3.174 11.989 -1.392 1.00 1.05 C ATOM 233 CE LYS A 65 4.097 12.213 -0.189 1.00 1.83 C ATOM 234 NZ LYS A 65 5.063 13.313 -0.502 1.00 2.47 N ATOM 0 H LYS A 65 -1.021 11.360 -1.547 1.00 0.48 H new ATOM 0 HA LYS A 65 -0.659 13.384 0.610 1.00 0.63 H new ATOM 0 HB2 LYS A 65 1.320 13.871 -1.428 1.00 0.76 H new ATOM 0 HB3 LYS A 65 1.569 13.601 0.285 1.00 0.76 H new ATOM 0 HG2 LYS A 65 1.701 11.183 -0.025 1.00 0.86 H new ATOM 0 HG3 LYS A 65 1.141 11.301 -1.682 1.00 0.86 H new ATOM 0 HD2 LYS A 65 3.494 11.107 -1.947 1.00 1.05 H new ATOM 0 HD3 LYS A 65 3.240 12.837 -2.074 1.00 1.05 H new ATOM 0 HE2 LYS A 65 3.509 12.470 0.692 1.00 1.83 H new ATOM 0 HE3 LYS A 65 4.637 11.295 0.045 1.00 1.83 H new ATOM 0 HZ1 LYS A 65 5.690 13.467 0.313 1.00 2.47 H new ATOM 0 HZ2 LYS A 65 5.632 13.050 -1.332 1.00 2.47 H new ATOM 0 HZ3 LYS A 65 4.539 14.188 -0.705 1.00 2.47 H new ATOM 248 N GLY A 66 -1.889 14.949 -0.905 1.00 1.04 N ATOM 249 CA GLY A 66 -2.630 15.906 -1.795 1.00 1.27 C ATOM 250 C GLY A 66 -3.568 15.141 -2.733 1.00 1.25 C ATOM 251 O GLY A 66 -4.700 14.849 -2.392 1.00 1.76 O ATOM 0 H GLY A 66 -2.018 15.112 0.094 1.00 1.04 H new ATOM 0 HA2 GLY A 66 -3.203 16.607 -1.189 1.00 1.27 H new ATOM 0 HA3 GLY A 66 -1.921 16.494 -2.378 1.00 1.27 H new ATOM 255 N ALA A 67 -3.095 14.819 -3.909 1.00 1.22 N ATOM 256 CA ALA A 67 -3.932 14.067 -4.891 1.00 1.42 C ATOM 257 C ALA A 67 -3.081 12.981 -5.578 1.00 0.91 C ATOM 258 O ALA A 67 -3.358 12.577 -6.698 1.00 1.34 O ATOM 259 CB ALA A 67 -4.476 15.047 -5.939 1.00 2.07 C ATOM 0 H ALA A 67 -2.155 15.047 -4.234 1.00 1.22 H new ATOM 0 HA ALA A 67 -4.763 13.587 -4.374 1.00 1.42 H new ATOM 0 HB1 ALA A 67 -5.088 14.506 -6.660 1.00 2.07 H new ATOM 0 HB2 ALA A 67 -5.082 15.807 -5.446 1.00 2.07 H new ATOM 0 HB3 ALA A 67 -3.644 15.525 -6.456 1.00 2.07 H new ATOM 265 N ARG A 68 -2.043 12.504 -4.924 1.00 0.53 N ATOM 266 CA ARG A 68 -1.178 11.449 -5.546 1.00 0.80 C ATOM 267 C ARG A 68 -0.958 10.288 -4.562 1.00 0.71 C ATOM 268 O ARG A 68 -0.927 10.475 -3.356 1.00 1.00 O ATOM 269 CB ARG A 68 0.176 12.058 -5.928 1.00 1.38 C ATOM 270 CG ARG A 68 -0.021 13.124 -7.013 1.00 1.89 C ATOM 271 CD ARG A 68 -0.411 12.452 -8.331 1.00 2.64 C ATOM 272 NE ARG A 68 -1.825 12.804 -8.662 1.00 3.11 N ATOM 273 CZ ARG A 68 -2.113 13.358 -9.799 1.00 3.73 C ATOM 274 NH1 ARG A 68 -2.297 12.623 -10.850 1.00 4.43 N ATOM 275 NH2 ARG A 68 -2.214 14.646 -9.880 1.00 3.93 N ATOM 0 H ARG A 68 -1.760 12.800 -3.990 1.00 0.53 H new ATOM 0 HA ARG A 68 -1.675 11.066 -6.437 1.00 0.80 H new ATOM 0 HB2 ARG A 68 0.646 12.502 -5.050 1.00 1.38 H new ATOM 0 HB3 ARG A 68 0.847 11.278 -6.289 1.00 1.38 H new ATOM 0 HG2 ARG A 68 -0.796 13.827 -6.709 1.00 1.89 H new ATOM 0 HG3 ARG A 68 0.897 13.698 -7.144 1.00 1.89 H new ATOM 0 HD2 ARG A 68 0.254 12.778 -9.130 1.00 2.64 H new ATOM 0 HD3 ARG A 68 -0.303 11.371 -8.248 1.00 2.64 H new ATOM 0 HE ARG A 68 -2.567 12.608 -7.991 1.00 3.11 H new ATOM 0 HH11 ARG A 68 -2.215 11.608 -10.783 1.00 4.43 H new ATOM 0 HH12 ARG A 68 -2.523 13.059 -11.744 1.00 4.43 H new ATOM 0 HH21 ARG A 68 -2.067 15.222 -9.051 1.00 3.93 H new ATOM 0 HH22 ARG A 68 -2.440 15.085 -10.773 1.00 3.93 H new ATOM 289 N ILE A 69 -0.802 9.091 -5.080 1.00 0.51 N ATOM 290 CA ILE A 69 -0.576 7.899 -4.201 1.00 0.43 C ATOM 291 C ILE A 69 0.883 7.432 -4.337 1.00 0.46 C ATOM 292 O ILE A 69 1.400 7.295 -5.433 1.00 0.60 O ATOM 293 CB ILE A 69 -1.519 6.758 -4.620 1.00 0.47 C ATOM 294 CG1 ILE A 69 -2.954 7.284 -4.794 1.00 0.50 C ATOM 295 CG2 ILE A 69 -1.503 5.664 -3.550 1.00 0.49 C ATOM 296 CD1 ILE A 69 -3.472 7.857 -3.471 1.00 0.52 C ATOM 0 H ILE A 69 -0.822 8.889 -6.080 1.00 0.51 H new ATOM 0 HA ILE A 69 -0.778 8.172 -3.165 1.00 0.43 H new ATOM 0 HB ILE A 69 -1.176 6.350 -5.571 1.00 0.47 H new ATOM 0 HG12 ILE A 69 -2.976 8.054 -5.565 1.00 0.50 H new ATOM 0 HG13 ILE A 69 -3.606 6.478 -5.130 1.00 0.50 H new ATOM 0 HG21 ILE A 69 -2.171 4.855 -3.846 1.00 0.49 H new ATOM 0 HG22 ILE A 69 -0.490 5.276 -3.441 1.00 0.49 H new ATOM 0 HG23 ILE A 69 -1.836 6.080 -2.599 1.00 0.49 H new ATOM 0 HD11 ILE A 69 -4.489 8.226 -3.607 1.00 0.52 H new ATOM 0 HD12 ILE A 69 -3.468 7.076 -2.710 1.00 0.52 H new ATOM 0 HD13 ILE A 69 -2.828 8.677 -3.153 1.00 0.52 H new ATOM 308 N GLY A 70 1.548 7.192 -3.231 1.00 0.44 N ATOM 309 CA GLY A 70 2.976 6.738 -3.279 1.00 0.52 C ATOM 310 C GLY A 70 3.058 5.234 -3.005 1.00 0.56 C ATOM 311 O GLY A 70 3.073 4.813 -1.866 1.00 1.02 O ATOM 0 H GLY A 70 1.161 7.292 -2.292 1.00 0.44 H new ATOM 0 HA2 GLY A 70 3.404 6.962 -4.256 1.00 0.52 H new ATOM 0 HA3 GLY A 70 3.564 7.283 -2.541 1.00 0.52 H new ATOM 315 N LYS A 71 3.116 4.432 -4.043 1.00 0.40 N ATOM 316 CA LYS A 71 3.204 2.942 -3.871 1.00 0.38 C ATOM 317 C LYS A 71 4.489 2.576 -3.103 1.00 0.36 C ATOM 318 O LYS A 71 5.550 3.119 -3.358 1.00 0.45 O ATOM 319 CB LYS A 71 3.211 2.289 -5.263 1.00 0.50 C ATOM 320 CG LYS A 71 3.561 0.798 -5.157 1.00 0.69 C ATOM 321 CD LYS A 71 2.274 -0.027 -5.066 1.00 1.07 C ATOM 322 CE LYS A 71 2.456 -1.354 -5.807 1.00 0.98 C ATOM 323 NZ LYS A 71 3.450 -2.185 -5.077 1.00 1.81 N ATOM 0 H LYS A 71 3.106 4.748 -5.013 1.00 0.40 H new ATOM 0 HA LYS A 71 2.349 2.581 -3.299 1.00 0.38 H new ATOM 0 HB2 LYS A 71 2.234 2.407 -5.731 1.00 0.50 H new ATOM 0 HB3 LYS A 71 3.934 2.793 -5.904 1.00 0.50 H new ATOM 0 HG2 LYS A 71 4.143 0.488 -6.025 1.00 0.69 H new ATOM 0 HG3 LYS A 71 4.181 0.621 -4.278 1.00 0.69 H new ATOM 0 HD2 LYS A 71 2.024 -0.214 -4.022 1.00 1.07 H new ATOM 0 HD3 LYS A 71 1.443 0.530 -5.498 1.00 1.07 H new ATOM 0 HE2 LYS A 71 1.504 -1.880 -5.876 1.00 0.98 H new ATOM 0 HE3 LYS A 71 2.794 -1.172 -6.827 1.00 0.98 H new ATOM 0 HZ1 LYS A 71 3.384 -3.171 -5.402 1.00 1.81 H new ATOM 0 HZ2 LYS A 71 4.407 -1.823 -5.261 1.00 1.81 H new ATOM 0 HZ3 LYS A 71 3.255 -2.143 -4.056 1.00 1.81 H new ATOM 337 N LEU A 72 4.396 1.665 -2.158 1.00 0.34 N ATOM 338 CA LEU A 72 5.606 1.269 -1.360 1.00 0.38 C ATOM 339 C LEU A 72 5.922 -0.223 -1.570 1.00 0.38 C ATOM 340 O LEU A 72 7.007 -0.581 -1.986 1.00 0.61 O ATOM 341 CB LEU A 72 5.358 1.521 0.139 1.00 0.42 C ATOM 342 CG LEU A 72 4.444 2.734 0.340 1.00 0.39 C ATOM 343 CD1 LEU A 72 3.893 2.718 1.762 1.00 0.59 C ATOM 344 CD2 LEU A 72 5.240 4.019 0.127 1.00 0.59 C ATOM 0 H LEU A 72 3.535 1.179 -1.905 1.00 0.34 H new ATOM 0 HA LEU A 72 6.450 1.870 -1.699 1.00 0.38 H new ATOM 0 HB2 LEU A 72 4.905 0.639 0.591 1.00 0.42 H new ATOM 0 HB3 LEU A 72 6.308 1.687 0.647 1.00 0.42 H new ATOM 0 HG LEU A 72 3.624 2.691 -0.377 1.00 0.39 H new ATOM 0 HD11 LEU A 72 3.242 3.580 1.910 1.00 0.59 H new ATOM 0 HD12 LEU A 72 3.324 1.802 1.922 1.00 0.59 H new ATOM 0 HD13 LEU A 72 4.718 2.761 2.473 1.00 0.59 H new ATOM 0 HD21 LEU A 72 4.587 4.880 0.271 1.00 0.59 H new ATOM 0 HD22 LEU A 72 6.060 4.062 0.844 1.00 0.59 H new ATOM 0 HD23 LEU A 72 5.642 4.034 -0.886 1.00 0.59 H new ATOM 356 N CYS A 73 4.987 -1.091 -1.267 1.00 0.42 N ATOM 357 CA CYS A 73 5.227 -2.567 -1.424 1.00 0.41 C ATOM 358 C CYS A 73 4.070 -3.208 -2.202 1.00 0.39 C ATOM 359 O CYS A 73 3.166 -2.524 -2.659 1.00 0.57 O ATOM 360 CB CYS A 73 5.324 -3.203 -0.030 1.00 0.48 C ATOM 361 SG CYS A 73 3.983 -2.565 1.001 1.00 0.97 S ATOM 0 H CYS A 73 4.062 -0.843 -0.916 1.00 0.42 H new ATOM 0 HA CYS A 73 6.153 -2.730 -1.975 1.00 0.41 H new ATOM 0 HB2 CYS A 73 5.257 -4.288 -0.106 1.00 0.48 H new ATOM 0 HB3 CYS A 73 6.289 -2.974 0.422 1.00 0.48 H new ATOM 366 N ASP A 74 4.089 -4.510 -2.369 1.00 0.34 N ATOM 367 CA ASP A 74 2.987 -5.192 -3.120 1.00 0.42 C ATOM 368 C ASP A 74 2.069 -5.920 -2.124 1.00 0.42 C ATOM 369 O ASP A 74 2.528 -6.617 -1.236 1.00 0.88 O ATOM 370 CB ASP A 74 3.590 -6.183 -4.128 1.00 0.52 C ATOM 371 CG ASP A 74 4.186 -5.422 -5.319 1.00 0.93 C ATOM 372 OD1 ASP A 74 3.529 -4.512 -5.814 1.00 1.32 O ATOM 373 OD2 ASP A 74 5.287 -5.750 -5.719 1.00 1.43 O ATOM 0 H ASP A 74 4.820 -5.129 -2.018 1.00 0.34 H new ATOM 0 HA ASP A 74 2.398 -4.456 -3.667 1.00 0.42 H new ATOM 0 HB2 ASP A 74 4.362 -6.781 -3.645 1.00 0.52 H new ATOM 0 HB3 ASP A 74 2.822 -6.874 -4.475 1.00 0.52 H new ATOM 378 N CYS A 75 0.774 -5.741 -2.250 1.00 0.54 N ATOM 379 CA CYS A 75 -0.184 -6.399 -1.295 1.00 0.58 C ATOM 380 C CYS A 75 -0.316 -7.901 -1.587 1.00 0.54 C ATOM 381 O CYS A 75 -0.406 -8.306 -2.731 1.00 0.54 O ATOM 382 CB CYS A 75 -1.567 -5.749 -1.407 1.00 0.76 C ATOM 383 SG CYS A 75 -1.475 -4.061 -0.768 1.00 0.85 S ATOM 0 H CYS A 75 0.337 -5.168 -2.972 1.00 0.54 H new ATOM 0 HA CYS A 75 0.211 -6.268 -0.287 1.00 0.58 H new ATOM 0 HB2 CYS A 75 -1.897 -5.741 -2.446 1.00 0.76 H new ATOM 0 HB3 CYS A 75 -2.301 -6.326 -0.844 1.00 0.76 H new ATOM 388 N PRO A 76 -0.341 -8.683 -0.525 1.00 0.56 N ATOM 389 CA PRO A 76 -0.483 -10.160 -0.595 1.00 0.58 C ATOM 390 C PRO A 76 -1.825 -10.530 -1.242 1.00 0.51 C ATOM 391 O PRO A 76 -2.822 -9.839 -1.068 1.00 0.51 O ATOM 392 CB PRO A 76 -0.450 -10.660 0.853 1.00 0.64 C ATOM 393 CG PRO A 76 -0.300 -9.430 1.766 1.00 0.68 C ATOM 394 CD PRO A 76 -0.226 -8.191 0.870 1.00 0.63 C ATOM 0 HA PRO A 76 0.311 -10.608 -1.193 1.00 0.58 H new ATOM 0 HB2 PRO A 76 -1.364 -11.205 1.091 1.00 0.64 H new ATOM 0 HB3 PRO A 76 0.380 -11.350 1.001 1.00 0.64 H new ATOM 0 HG2 PRO A 76 -1.145 -9.357 2.451 1.00 0.68 H new ATOM 0 HG3 PRO A 76 0.599 -9.514 2.377 1.00 0.68 H new ATOM 0 HD2 PRO A 76 -1.029 -7.493 1.104 1.00 0.63 H new ATOM 0 HD3 PRO A 76 0.713 -7.658 1.019 1.00 0.63 H new ATOM 402 N ARG A 77 -1.853 -11.618 -1.978 1.00 0.53 N ATOM 403 CA ARG A 77 -3.115 -12.066 -2.649 1.00 0.54 C ATOM 404 C ARG A 77 -4.285 -12.047 -1.647 1.00 0.49 C ATOM 405 O ARG A 77 -4.181 -12.547 -0.536 1.00 0.53 O ATOM 406 CB ARG A 77 -2.908 -13.479 -3.231 1.00 0.62 C ATOM 407 CG ARG A 77 -3.176 -14.565 -2.176 1.00 0.63 C ATOM 408 CD ARG A 77 -2.121 -14.498 -1.066 1.00 1.01 C ATOM 409 NE ARG A 77 -2.500 -15.447 0.024 1.00 1.51 N ATOM 410 CZ ARG A 77 -2.803 -15.009 1.212 1.00 2.29 C ATOM 411 NH1 ARG A 77 -3.525 -13.942 1.351 1.00 3.18 N ATOM 412 NH2 ARG A 77 -2.379 -15.643 2.259 1.00 2.68 N ATOM 0 H ARG A 77 -1.046 -12.220 -2.143 1.00 0.53 H new ATOM 0 HA ARG A 77 -3.360 -11.383 -3.463 1.00 0.54 H new ATOM 0 HB2 ARG A 77 -3.573 -13.625 -4.082 1.00 0.62 H new ATOM 0 HB3 ARG A 77 -1.888 -13.575 -3.603 1.00 0.62 H new ATOM 0 HG2 ARG A 77 -4.171 -14.431 -1.751 1.00 0.63 H new ATOM 0 HG3 ARG A 77 -3.159 -15.549 -2.644 1.00 0.63 H new ATOM 0 HD2 ARG A 77 -1.139 -14.755 -1.464 1.00 1.01 H new ATOM 0 HD3 ARG A 77 -2.051 -13.483 -0.674 1.00 1.01 H new ATOM 0 HE ARG A 77 -2.522 -16.449 -0.165 1.00 1.51 H new ATOM 0 HH11 ARG A 77 -3.859 -13.441 0.527 1.00 3.18 H new ATOM 0 HH12 ARG A 77 -3.760 -13.603 2.284 1.00 3.18 H new ATOM 0 HH21 ARG A 77 -1.810 -16.482 2.151 1.00 2.68 H new ATOM 0 HH22 ARG A 77 -2.614 -15.303 3.191 1.00 2.68 H new ATOM 426 N GLY A 78 -5.391 -11.454 -2.030 1.00 0.55 N ATOM 427 CA GLY A 78 -6.570 -11.373 -1.109 1.00 0.62 C ATOM 428 C GLY A 78 -6.630 -9.985 -0.456 1.00 0.55 C ATOM 429 O GLY A 78 -7.677 -9.547 -0.022 1.00 0.60 O ATOM 0 H GLY A 78 -5.528 -11.021 -2.943 1.00 0.55 H new ATOM 0 HA2 GLY A 78 -7.489 -11.563 -1.663 1.00 0.62 H new ATOM 0 HA3 GLY A 78 -6.496 -12.143 -0.341 1.00 0.62 H new ATOM 433 N THR A 79 -5.515 -9.291 -0.387 1.00 0.49 N ATOM 434 CA THR A 79 -5.496 -7.926 0.233 1.00 0.47 C ATOM 435 C THR A 79 -5.244 -6.875 -0.856 1.00 0.61 C ATOM 436 O THR A 79 -4.385 -7.044 -1.705 1.00 1.16 O ATOM 437 CB THR A 79 -4.381 -7.845 1.294 1.00 0.55 C ATOM 438 OG1 THR A 79 -3.109 -7.734 0.663 1.00 0.71 O ATOM 439 CG2 THR A 79 -4.396 -9.097 2.168 1.00 0.59 C ATOM 0 H THR A 79 -4.613 -9.615 -0.736 1.00 0.49 H new ATOM 0 HA THR A 79 -6.457 -7.736 0.711 1.00 0.47 H new ATOM 0 HB THR A 79 -4.558 -6.965 1.913 1.00 0.55 H new ATOM 0 HG1 THR A 79 -3.013 -8.443 -0.006 1.00 0.71 H new ATOM 0 HG21 THR A 79 -3.604 -9.029 2.914 1.00 0.59 H new ATOM 0 HG22 THR A 79 -5.361 -9.180 2.669 1.00 0.59 H new ATOM 0 HG23 THR A 79 -4.234 -9.977 1.546 1.00 0.59 H new ATOM 447 N SER A 80 -5.985 -5.795 -0.841 1.00 0.38 N ATOM 448 CA SER A 80 -5.791 -4.731 -1.879 1.00 0.46 C ATOM 449 C SER A 80 -5.120 -3.495 -1.264 1.00 0.52 C ATOM 450 O SER A 80 -5.050 -3.342 -0.058 1.00 1.46 O ATOM 451 CB SER A 80 -7.150 -4.330 -2.455 1.00 0.57 C ATOM 452 OG SER A 80 -6.951 -3.649 -3.691 1.00 1.39 O ATOM 0 H SER A 80 -6.716 -5.602 -0.156 1.00 0.38 H new ATOM 0 HA SER A 80 -5.151 -5.125 -2.668 1.00 0.46 H new ATOM 0 HB2 SER A 80 -7.769 -5.214 -2.608 1.00 0.57 H new ATOM 0 HB3 SER A 80 -7.681 -3.687 -1.753 1.00 0.57 H new ATOM 0 HG SER A 80 -7.819 -3.391 -4.066 1.00 1.39 H new ATOM 458 N CYS A 81 -4.640 -2.601 -2.096 1.00 0.58 N ATOM 459 CA CYS A 81 -3.986 -1.359 -1.576 1.00 0.43 C ATOM 460 C CYS A 81 -5.075 -0.372 -1.145 1.00 0.41 C ATOM 461 O CYS A 81 -5.484 0.492 -1.902 1.00 0.52 O ATOM 462 CB CYS A 81 -3.111 -0.727 -2.665 1.00 0.54 C ATOM 463 SG CYS A 81 -1.375 -1.133 -2.352 1.00 0.98 S ATOM 0 H CYS A 81 -4.673 -2.678 -3.113 1.00 0.58 H new ATOM 0 HA CYS A 81 -3.353 -1.608 -0.724 1.00 0.43 H new ATOM 0 HB2 CYS A 81 -3.411 -1.094 -3.646 1.00 0.54 H new ATOM 0 HB3 CYS A 81 -3.247 0.354 -2.674 1.00 0.54 H new ATOM 468 N ASN A 82 -5.553 -0.510 0.067 1.00 0.37 N ATOM 469 CA ASN A 82 -6.627 0.399 0.570 1.00 0.50 C ATOM 470 C ASN A 82 -6.155 1.858 0.486 1.00 0.46 C ATOM 471 O ASN A 82 -5.338 2.304 1.264 1.00 0.44 O ATOM 472 CB ASN A 82 -6.958 0.028 2.020 1.00 0.60 C ATOM 473 CG ASN A 82 -8.472 -0.007 2.209 1.00 0.87 C ATOM 474 OD1 ASN A 82 -9.094 1.020 2.390 1.00 1.57 O ATOM 475 ND2 ASN A 82 -9.095 -1.148 2.172 1.00 1.30 N ATOM 0 H ASN A 82 -5.243 -1.218 0.733 1.00 0.37 H new ATOM 0 HA ASN A 82 -7.522 0.289 -0.043 1.00 0.50 H new ATOM 0 HB2 ASN A 82 -6.529 -0.944 2.264 1.00 0.60 H new ATOM 0 HB3 ASN A 82 -6.513 0.753 2.702 1.00 0.60 H new ATOM 0 HD21 ASN A 82 -10.107 -1.181 2.295 1.00 1.30 H new ATOM 0 HD22 ASN A 82 -8.572 -2.010 2.020 1.00 1.30 H new ATOM 482 N SER A 83 -6.663 2.598 -0.467 1.00 0.52 N ATOM 483 CA SER A 83 -6.251 4.031 -0.634 1.00 0.53 C ATOM 484 C SER A 83 -6.755 4.877 0.551 1.00 0.56 C ATOM 485 O SER A 83 -6.143 5.866 0.915 1.00 0.64 O ATOM 486 CB SER A 83 -6.834 4.561 -1.950 1.00 0.61 C ATOM 487 OG SER A 83 -6.477 5.932 -2.121 1.00 1.33 O ATOM 0 H SER A 83 -7.352 2.270 -1.144 1.00 0.52 H new ATOM 0 HA SER A 83 -5.163 4.098 -0.659 1.00 0.53 H new ATOM 0 HB2 SER A 83 -6.460 3.972 -2.787 1.00 0.61 H new ATOM 0 HB3 SER A 83 -7.919 4.456 -1.946 1.00 0.61 H new ATOM 0 HG SER A 83 -6.837 6.260 -2.971 1.00 1.33 H new ATOM 493 N PHE A 84 -7.859 4.497 1.152 1.00 0.57 N ATOM 494 CA PHE A 84 -8.402 5.278 2.312 1.00 0.61 C ATOM 495 C PHE A 84 -7.682 4.877 3.608 1.00 0.56 C ATOM 496 O PHE A 84 -7.510 5.684 4.504 1.00 0.56 O ATOM 497 CB PHE A 84 -9.902 5.001 2.448 1.00 0.73 C ATOM 498 CG PHE A 84 -10.614 5.495 1.211 1.00 0.80 C ATOM 499 CD1 PHE A 84 -10.864 6.864 1.046 1.00 1.36 C ATOM 500 CD2 PHE A 84 -11.027 4.586 0.230 1.00 1.18 C ATOM 501 CE1 PHE A 84 -11.520 7.321 -0.103 1.00 1.59 C ATOM 502 CE2 PHE A 84 -11.683 5.045 -0.919 1.00 1.28 C ATOM 503 CZ PHE A 84 -11.932 6.412 -1.084 1.00 1.25 C ATOM 0 H PHE A 84 -8.408 3.679 0.889 1.00 0.57 H new ATOM 0 HA PHE A 84 -8.238 6.341 2.136 1.00 0.61 H new ATOM 0 HB2 PHE A 84 -10.076 3.933 2.580 1.00 0.73 H new ATOM 0 HB3 PHE A 84 -10.297 5.500 3.333 1.00 0.73 H new ATOM 0 HD1 PHE A 84 -10.551 7.566 1.805 1.00 1.36 H new ATOM 0 HD2 PHE A 84 -10.840 3.530 0.359 1.00 1.18 H new ATOM 0 HE1 PHE A 84 -11.708 8.377 -0.233 1.00 1.59 H new ATOM 0 HE2 PHE A 84 -11.997 4.344 -1.678 1.00 1.28 H new ATOM 0 HZ PHE A 84 -12.442 6.765 -1.968 1.00 1.25 H new ATOM 513 N LEU A 85 -7.270 3.637 3.712 1.00 0.54 N ATOM 514 CA LEU A 85 -6.562 3.165 4.945 1.00 0.54 C ATOM 515 C LEU A 85 -5.039 3.134 4.707 1.00 0.41 C ATOM 516 O LEU A 85 -4.265 3.042 5.642 1.00 0.41 O ATOM 517 CB LEU A 85 -7.055 1.755 5.290 1.00 0.65 C ATOM 518 CG LEU A 85 -8.284 1.840 6.195 1.00 0.85 C ATOM 519 CD1 LEU A 85 -9.519 2.197 5.363 1.00 1.83 C ATOM 520 CD2 LEU A 85 -8.511 0.486 6.868 1.00 1.44 C ATOM 0 H LEU A 85 -7.394 2.926 2.991 1.00 0.54 H new ATOM 0 HA LEU A 85 -6.774 3.848 5.768 1.00 0.54 H new ATOM 0 HB2 LEU A 85 -7.302 1.213 4.377 1.00 0.65 H new ATOM 0 HB3 LEU A 85 -6.264 1.196 5.789 1.00 0.65 H new ATOM 0 HG LEU A 85 -8.120 2.609 6.950 1.00 0.85 H new ATOM 0 HD11 LEU A 85 -10.391 2.256 6.014 1.00 1.83 H new ATOM 0 HD12 LEU A 85 -9.364 3.160 4.876 1.00 1.83 H new ATOM 0 HD13 LEU A 85 -9.682 1.430 4.606 1.00 1.83 H new ATOM 0 HD21 LEU A 85 -9.387 0.543 7.514 1.00 1.44 H new ATOM 0 HD22 LEU A 85 -8.671 -0.277 6.106 1.00 1.44 H new ATOM 0 HD23 LEU A 85 -7.637 0.225 7.464 1.00 1.44 H new ATOM 532 N LEU A 86 -4.613 3.197 3.462 1.00 0.34 N ATOM 533 CA LEU A 86 -3.153 3.161 3.123 1.00 0.29 C ATOM 534 C LEU A 86 -2.537 1.813 3.535 1.00 0.28 C ATOM 535 O LEU A 86 -1.342 1.713 3.742 1.00 0.36 O ATOM 536 CB LEU A 86 -2.419 4.309 3.837 1.00 0.35 C ATOM 537 CG LEU A 86 -2.939 5.658 3.334 1.00 0.41 C ATOM 538 CD1 LEU A 86 -2.263 6.777 4.120 1.00 0.48 C ATOM 539 CD2 LEU A 86 -2.611 5.822 1.848 1.00 0.45 C ATOM 0 H LEU A 86 -5.230 3.273 2.654 1.00 0.34 H new ATOM 0 HA LEU A 86 -3.045 3.280 2.045 1.00 0.29 H new ATOM 0 HB2 LEU A 86 -2.567 4.232 4.914 1.00 0.35 H new ATOM 0 HB3 LEU A 86 -1.347 4.233 3.657 1.00 0.35 H new ATOM 0 HG LEU A 86 -4.019 5.702 3.472 1.00 0.41 H new ATOM 0 HD11 LEU A 86 -2.628 7.741 3.767 1.00 0.48 H new ATOM 0 HD12 LEU A 86 -2.493 6.667 5.180 1.00 0.48 H new ATOM 0 HD13 LEU A 86 -1.184 6.723 3.975 1.00 0.48 H new ATOM 0 HD21 LEU A 86 -2.984 6.784 1.497 1.00 0.45 H new ATOM 0 HD22 LEU A 86 -1.531 5.778 1.707 1.00 0.45 H new ATOM 0 HD23 LEU A 86 -3.084 5.021 1.280 1.00 0.45 H new ATOM 551 N LYS A 87 -3.336 0.772 3.642 1.00 0.31 N ATOM 552 CA LYS A 87 -2.785 -0.563 4.037 1.00 0.39 C ATOM 553 C LYS A 87 -3.337 -1.675 3.121 1.00 0.51 C ATOM 554 O LYS A 87 -4.360 -1.521 2.475 1.00 1.07 O ATOM 555 CB LYS A 87 -3.159 -0.851 5.500 1.00 0.48 C ATOM 556 CG LYS A 87 -2.104 -0.233 6.431 1.00 1.23 C ATOM 557 CD LYS A 87 -2.415 -0.604 7.888 1.00 1.27 C ATOM 558 CE LYS A 87 -1.116 -0.634 8.712 1.00 1.44 C ATOM 559 NZ LYS A 87 -0.880 -2.014 9.245 1.00 2.07 N ATOM 0 H LYS A 87 -4.342 0.792 3.473 1.00 0.31 H new ATOM 0 HA LYS A 87 -1.700 -0.545 3.932 1.00 0.39 H new ATOM 0 HB2 LYS A 87 -4.143 -0.438 5.723 1.00 0.48 H new ATOM 0 HB3 LYS A 87 -3.220 -1.927 5.666 1.00 0.48 H new ATOM 0 HG2 LYS A 87 -1.111 -0.591 6.159 1.00 1.23 H new ATOM 0 HG3 LYS A 87 -2.095 0.851 6.316 1.00 1.23 H new ATOM 0 HD2 LYS A 87 -3.110 0.119 8.316 1.00 1.27 H new ATOM 0 HD3 LYS A 87 -2.903 -1.578 7.928 1.00 1.27 H new ATOM 0 HE2 LYS A 87 -0.275 -0.326 8.091 1.00 1.44 H new ATOM 0 HE3 LYS A 87 -1.181 0.077 9.536 1.00 1.44 H new ATOM 0 HZ1 LYS A 87 0.143 -2.186 9.323 1.00 2.07 H new ATOM 0 HZ2 LYS A 87 -1.318 -2.103 10.184 1.00 2.07 H new ATOM 0 HZ3 LYS A 87 -1.300 -2.712 8.599 1.00 2.07 H new ATOM 573 N CYS A 88 -2.643 -2.792 3.054 1.00 0.36 N ATOM 574 CA CYS A 88 -3.085 -3.930 2.180 1.00 0.41 C ATOM 575 C CYS A 88 -4.328 -4.605 2.770 1.00 0.45 C ATOM 576 O CYS A 88 -4.233 -5.565 3.520 1.00 0.68 O ATOM 577 CB CYS A 88 -1.961 -4.963 2.066 1.00 0.57 C ATOM 578 SG CYS A 88 -0.628 -4.285 1.051 1.00 1.05 S ATOM 0 H CYS A 88 -1.782 -2.964 3.573 1.00 0.36 H new ATOM 0 HA CYS A 88 -3.326 -3.535 1.193 1.00 0.41 H new ATOM 0 HB2 CYS A 88 -1.585 -5.219 3.057 1.00 0.57 H new ATOM 0 HB3 CYS A 88 -2.341 -5.883 1.621 1.00 0.57 H new ATOM 583 N LEU A 89 -5.487 -4.120 2.418 1.00 0.44 N ATOM 584 CA LEU A 89 -6.754 -4.718 2.923 1.00 0.58 C ATOM 585 C LEU A 89 -7.780 -4.744 1.780 1.00 0.94 C ATOM 586 O LEU A 89 -7.874 -5.773 1.132 1.00 1.57 O ATOM 587 CB LEU A 89 -7.274 -3.887 4.104 1.00 0.90 C ATOM 588 CG LEU A 89 -6.775 -4.494 5.419 1.00 1.78 C ATOM 589 CD1 LEU A 89 -6.623 -3.393 6.468 1.00 2.47 C ATOM 590 CD2 LEU A 89 -7.780 -5.533 5.918 1.00 2.29 C ATOM 591 OXT LEU A 89 -8.429 -3.733 1.551 1.00 1.56 O ATOM 0 H LEU A 89 -5.611 -3.323 1.793 1.00 0.44 H new ATOM 0 HA LEU A 89 -6.582 -5.737 3.268 1.00 0.58 H new ATOM 0 HB2 LEU A 89 -6.932 -2.856 4.015 1.00 0.90 H new ATOM 0 HB3 LEU A 89 -8.364 -3.863 4.093 1.00 0.90 H new ATOM 0 HG LEU A 89 -5.810 -4.972 5.250 1.00 1.78 H new ATOM 0 HD11 LEU A 89 -6.268 -3.827 7.403 1.00 2.47 H new ATOM 0 HD12 LEU A 89 -5.905 -2.652 6.116 1.00 2.47 H new ATOM 0 HD13 LEU A 89 -7.588 -2.913 6.634 1.00 2.47 H new ATOM 0 HD21 LEU A 89 -7.424 -5.964 6.854 1.00 2.29 H new ATOM 0 HD22 LEU A 89 -8.746 -5.055 6.083 1.00 2.29 H new ATOM 0 HD23 LEU A 89 -7.888 -6.322 5.173 1.00 2.29 H new TER 603 LEU A 89