USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 279 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 54 MET CE :methyl -160:sc= -0.115 (180deg=-0.317) USER MOD Single : A 60 GLN : amide:sc= 1 K(o=1,f=-2.5!) USER MOD Single : A 65 LYS NZ :NH3+ -156:sc= 1.28! (180deg=0.562!) USER MOD Single : A 71 LYS NZ :NH3+ 156:sc= 0.844 (180deg=0.489) USER MOD Single : A 79 THR OG1 : rot -52:sc= -3.26! USER MOD Single : A 80 SER OG : rot -41:sc= 1.28 USER MOD Single : A 82 ASN : amide:sc= -1.99! C(o=-2!,f=-19!) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD Single : A 87 LYS NZ :NH3+ -179:sc= 0.147! (180deg=0.0977!) USER MOD ----------------------------------------------------------------- ATOM 48 N VAL A 52 6.777 -3.269 -6.464 1.00 1.27 N ATOM 49 CA VAL A 52 7.528 -2.924 -5.217 1.00 1.07 C ATOM 50 C VAL A 52 7.599 -4.170 -4.321 1.00 0.87 C ATOM 51 O VAL A 52 6.936 -5.156 -4.589 1.00 0.81 O ATOM 52 CB VAL A 52 6.793 -1.790 -4.480 1.00 1.21 C ATOM 53 CG1 VAL A 52 7.132 -0.454 -5.140 1.00 1.83 C ATOM 54 CG2 VAL A 52 5.279 -2.013 -4.549 1.00 1.44 C ATOM 0 HA VAL A 52 8.537 -2.594 -5.464 1.00 1.07 H new ATOM 0 HB VAL A 52 7.108 -1.781 -3.437 1.00 1.21 H new ATOM 0 HG11 VAL A 52 6.613 0.351 -4.620 1.00 1.83 H new ATOM 0 HG12 VAL A 52 8.208 -0.285 -5.088 1.00 1.83 H new ATOM 0 HG13 VAL A 52 6.818 -0.474 -6.184 1.00 1.83 H new ATOM 0 HG21 VAL A 52 4.768 -1.205 -4.025 1.00 1.44 H new ATOM 0 HG22 VAL A 52 4.961 -2.028 -5.591 1.00 1.44 H new ATOM 0 HG23 VAL A 52 5.030 -2.965 -4.080 1.00 1.44 H new ATOM 64 N PRO A 53 8.393 -4.102 -3.274 1.00 0.82 N ATOM 65 CA PRO A 53 8.546 -5.225 -2.321 1.00 0.70 C ATOM 66 C PRO A 53 7.156 -5.640 -1.820 1.00 0.58 C ATOM 67 O PRO A 53 6.397 -4.829 -1.324 1.00 0.86 O ATOM 68 CB PRO A 53 9.424 -4.697 -1.178 1.00 0.77 C ATOM 69 CG PRO A 53 9.786 -3.235 -1.515 1.00 0.92 C ATOM 70 CD PRO A 53 9.218 -2.925 -2.906 1.00 0.95 C ATOM 0 HA PRO A 53 9.007 -6.103 -2.772 1.00 0.70 H new ATOM 0 HB2 PRO A 53 8.892 -4.752 -0.228 1.00 0.77 H new ATOM 0 HB3 PRO A 53 10.325 -5.302 -1.075 1.00 0.77 H new ATOM 0 HG2 PRO A 53 9.369 -2.556 -0.771 1.00 0.92 H new ATOM 0 HG3 PRO A 53 10.867 -3.096 -1.503 1.00 0.92 H new ATOM 0 HD2 PRO A 53 8.617 -2.016 -2.890 1.00 0.95 H new ATOM 0 HD3 PRO A 53 10.018 -2.766 -3.629 1.00 0.95 H new ATOM 78 N MET A 54 6.803 -6.891 -1.983 1.00 0.55 N ATOM 79 CA MET A 54 5.447 -7.360 -1.553 1.00 0.55 C ATOM 80 C MET A 54 5.204 -7.023 -0.074 1.00 0.50 C ATOM 81 O MET A 54 6.033 -7.276 0.781 1.00 0.70 O ATOM 82 CB MET A 54 5.336 -8.874 -1.769 1.00 0.79 C ATOM 83 CG MET A 54 3.905 -9.337 -1.477 1.00 1.38 C ATOM 84 SD MET A 54 3.388 -10.527 -2.737 1.00 1.55 S ATOM 85 CE MET A 54 2.569 -9.348 -3.838 1.00 1.49 C ATOM 0 H MET A 54 7.396 -7.610 -2.396 1.00 0.55 H new ATOM 0 HA MET A 54 4.692 -6.851 -2.152 1.00 0.55 H new ATOM 0 HB2 MET A 54 5.607 -9.125 -2.795 1.00 0.79 H new ATOM 0 HB3 MET A 54 6.037 -9.396 -1.117 1.00 0.79 H new ATOM 0 HG2 MET A 54 3.853 -9.793 -0.488 1.00 1.38 H new ATOM 0 HG3 MET A 54 3.229 -8.482 -1.470 1.00 1.38 H new ATOM 0 HE1 MET A 54 1.878 -9.880 -4.492 1.00 1.49 H new ATOM 0 HE2 MET A 54 2.018 -8.619 -3.245 1.00 1.49 H new ATOM 0 HE3 MET A 54 3.317 -8.834 -4.442 1.00 1.49 H new ATOM 95 N CYS A 55 4.062 -6.454 0.221 1.00 0.45 N ATOM 96 CA CYS A 55 3.727 -6.090 1.635 1.00 0.58 C ATOM 97 C CYS A 55 3.026 -7.268 2.322 1.00 0.60 C ATOM 98 O CYS A 55 2.806 -8.304 1.721 1.00 1.19 O ATOM 99 CB CYS A 55 2.793 -4.876 1.641 1.00 0.78 C ATOM 100 SG CYS A 55 3.517 -3.567 2.657 1.00 1.09 S ATOM 0 H CYS A 55 3.340 -6.224 -0.462 1.00 0.45 H new ATOM 0 HA CYS A 55 4.646 -5.852 2.171 1.00 0.58 H new ATOM 0 HB2 CYS A 55 2.638 -4.518 0.623 1.00 0.78 H new ATOM 0 HB3 CYS A 55 1.815 -5.157 2.033 1.00 0.78 H new ATOM 105 N ASP A 56 2.663 -7.109 3.571 1.00 0.57 N ATOM 106 CA ASP A 56 1.964 -8.209 4.299 1.00 0.53 C ATOM 107 C ASP A 56 0.458 -7.898 4.402 1.00 0.49 C ATOM 108 O ASP A 56 -0.024 -6.912 3.862 1.00 0.52 O ATOM 109 CB ASP A 56 2.569 -8.355 5.701 1.00 0.61 C ATOM 110 CG ASP A 56 2.604 -9.834 6.090 1.00 1.16 C ATOM 111 OD1 ASP A 56 1.540 -10.431 6.175 1.00 1.69 O ATOM 112 OD2 ASP A 56 3.691 -10.345 6.293 1.00 1.73 O ATOM 0 H ASP A 56 2.822 -6.262 4.117 1.00 0.57 H new ATOM 0 HA ASP A 56 2.091 -9.144 3.753 1.00 0.53 H new ATOM 0 HB2 ASP A 56 3.576 -7.939 5.719 1.00 0.61 H new ATOM 0 HB3 ASP A 56 1.979 -7.792 6.424 1.00 0.61 H new ATOM 117 N ALA A 57 -0.290 -8.736 5.080 1.00 0.52 N ATOM 118 CA ALA A 57 -1.761 -8.502 5.213 1.00 0.57 C ATOM 119 C ALA A 57 -2.032 -7.452 6.302 1.00 0.59 C ATOM 120 O ALA A 57 -1.511 -7.524 7.402 1.00 1.25 O ATOM 121 CB ALA A 57 -2.452 -9.821 5.572 1.00 0.71 C ATOM 0 H ALA A 57 0.057 -9.573 5.548 1.00 0.52 H new ATOM 0 HA ALA A 57 -2.156 -8.132 4.267 1.00 0.57 H new ATOM 0 HB1 ALA A 57 -3.525 -9.655 5.670 1.00 0.71 H new ATOM 0 HB2 ALA A 57 -2.269 -10.554 4.786 1.00 0.71 H new ATOM 0 HB3 ALA A 57 -2.055 -10.195 6.516 1.00 0.71 H new ATOM 127 N GLY A 58 -2.843 -6.469 5.994 1.00 0.59 N ATOM 128 CA GLY A 58 -3.157 -5.397 6.990 1.00 0.62 C ATOM 129 C GLY A 58 -1.985 -4.408 7.101 1.00 0.58 C ATOM 130 O GLY A 58 -1.963 -3.567 7.985 1.00 1.09 O ATOM 0 H GLY A 58 -3.304 -6.363 5.090 1.00 0.59 H new ATOM 0 HA2 GLY A 58 -4.061 -4.867 6.690 1.00 0.62 H new ATOM 0 HA3 GLY A 58 -3.357 -5.844 7.964 1.00 0.62 H new ATOM 134 N GLU A 59 -1.011 -4.485 6.220 1.00 0.51 N ATOM 135 CA GLU A 59 0.139 -3.532 6.300 1.00 0.42 C ATOM 136 C GLU A 59 -0.042 -2.391 5.283 1.00 0.36 C ATOM 137 O GLU A 59 -0.728 -2.534 4.288 1.00 0.45 O ATOM 138 CB GLU A 59 1.459 -4.268 6.043 1.00 0.44 C ATOM 139 CG GLU A 59 2.647 -3.396 6.505 1.00 0.77 C ATOM 140 CD GLU A 59 2.336 -2.718 7.852 1.00 1.06 C ATOM 141 OE1 GLU A 59 1.683 -1.677 7.843 1.00 1.87 O ATOM 142 OE2 GLU A 59 2.751 -3.245 8.866 1.00 1.53 O ATOM 0 H GLU A 59 -0.965 -5.161 5.457 1.00 0.51 H new ATOM 0 HA GLU A 59 0.168 -3.105 7.302 1.00 0.42 H new ATOM 0 HB2 GLU A 59 1.465 -5.218 6.577 1.00 0.44 H new ATOM 0 HB3 GLU A 59 1.556 -4.498 4.982 1.00 0.44 H new ATOM 0 HG2 GLU A 59 3.541 -4.012 6.601 1.00 0.77 H new ATOM 0 HG3 GLU A 59 2.862 -2.638 5.752 1.00 0.77 H new ATOM 149 N GLN A 60 0.563 -1.256 5.544 1.00 0.36 N ATOM 150 CA GLN A 60 0.435 -0.079 4.629 1.00 0.37 C ATOM 151 C GLN A 60 1.199 -0.334 3.324 1.00 0.34 C ATOM 152 O GLN A 60 2.358 -0.703 3.333 1.00 0.38 O ATOM 153 CB GLN A 60 1.005 1.163 5.325 1.00 0.43 C ATOM 154 CG GLN A 60 0.811 2.399 4.433 1.00 0.53 C ATOM 155 CD GLN A 60 0.455 3.622 5.288 1.00 0.81 C ATOM 156 OE1 GLN A 60 0.475 3.568 6.499 1.00 1.43 O ATOM 157 NE2 GLN A 60 0.133 4.734 4.701 1.00 0.95 N ATOM 0 H GLN A 60 1.148 -1.094 6.364 1.00 0.36 H new ATOM 0 HA GLN A 60 -0.617 0.079 4.393 1.00 0.37 H new ATOM 0 HB2 GLN A 60 0.508 1.314 6.283 1.00 0.43 H new ATOM 0 HB3 GLN A 60 2.065 1.018 5.535 1.00 0.43 H new ATOM 0 HG2 GLN A 60 1.722 2.595 3.868 1.00 0.53 H new ATOM 0 HG3 GLN A 60 0.020 2.211 3.707 1.00 0.53 H new ATOM 0 HE21 GLN A 60 0.114 4.786 3.683 1.00 0.95 H new ATOM 0 HE22 GLN A 60 -0.101 5.556 5.258 1.00 0.95 H new ATOM 166 N CYS A 61 0.551 -0.137 2.205 1.00 0.33 N ATOM 167 CA CYS A 61 1.231 -0.368 0.889 1.00 0.35 C ATOM 168 C CYS A 61 1.332 0.938 0.085 1.00 0.33 C ATOM 169 O CYS A 61 1.652 0.919 -1.093 1.00 0.33 O ATOM 170 CB CYS A 61 0.431 -1.397 0.086 1.00 0.44 C ATOM 171 SG CYS A 61 -1.228 -0.762 -0.256 1.00 0.49 S ATOM 0 H CYS A 61 -0.419 0.173 2.142 1.00 0.33 H new ATOM 0 HA CYS A 61 2.240 -0.735 1.077 1.00 0.35 H new ATOM 0 HB2 CYS A 61 0.944 -1.619 -0.850 1.00 0.44 H new ATOM 0 HB3 CYS A 61 0.364 -2.332 0.642 1.00 0.44 H new ATOM 176 N ALA A 62 1.079 2.073 0.700 1.00 0.33 N ATOM 177 CA ALA A 62 1.166 3.367 -0.045 1.00 0.34 C ATOM 178 C ALA A 62 1.025 4.564 0.916 1.00 0.38 C ATOM 179 O ALA A 62 0.468 4.452 1.997 1.00 0.45 O ATOM 180 CB ALA A 62 0.043 3.417 -1.085 1.00 0.35 C ATOM 0 H ALA A 62 0.817 2.156 1.682 1.00 0.33 H new ATOM 0 HA ALA A 62 2.139 3.429 -0.533 1.00 0.34 H new ATOM 0 HB1 ALA A 62 0.097 4.357 -1.634 1.00 0.35 H new ATOM 0 HB2 ALA A 62 0.153 2.584 -1.779 1.00 0.35 H new ATOM 0 HB3 ALA A 62 -0.922 3.346 -0.583 1.00 0.35 H new ATOM 186 N VAL A 63 1.523 5.711 0.517 1.00 0.39 N ATOM 187 CA VAL A 63 1.423 6.932 1.381 1.00 0.42 C ATOM 188 C VAL A 63 0.509 7.970 0.704 1.00 0.26 C ATOM 189 O VAL A 63 0.602 8.215 -0.492 1.00 0.50 O ATOM 190 CB VAL A 63 2.821 7.537 1.607 1.00 0.58 C ATOM 191 CG1 VAL A 63 3.719 6.512 2.300 1.00 0.99 C ATOM 192 CG2 VAL A 63 3.453 7.931 0.268 1.00 0.59 C ATOM 0 H VAL A 63 1.997 5.855 -0.375 1.00 0.39 H new ATOM 0 HA VAL A 63 1.000 6.652 2.346 1.00 0.42 H new ATOM 0 HB VAL A 63 2.720 8.425 2.232 1.00 0.58 H new ATOM 0 HG11 VAL A 63 4.708 6.943 2.459 1.00 0.99 H new ATOM 0 HG12 VAL A 63 3.284 6.238 3.261 1.00 0.99 H new ATOM 0 HG13 VAL A 63 3.807 5.623 1.675 1.00 0.99 H new ATOM 0 HG21 VAL A 63 4.441 8.357 0.443 1.00 0.59 H new ATOM 0 HG22 VAL A 63 3.546 7.048 -0.364 1.00 0.59 H new ATOM 0 HG23 VAL A 63 2.823 8.668 -0.229 1.00 0.59 H new ATOM 202 N ARG A 64 -0.377 8.579 1.460 1.00 0.45 N ATOM 203 CA ARG A 64 -1.303 9.597 0.871 1.00 0.39 C ATOM 204 C ARG A 64 -0.704 11.003 1.026 1.00 0.39 C ATOM 205 O ARG A 64 -0.946 11.694 2.005 1.00 0.59 O ATOM 206 CB ARG A 64 -2.660 9.533 1.585 1.00 0.61 C ATOM 207 CG ARG A 64 -3.745 10.174 0.708 1.00 1.33 C ATOM 208 CD ARG A 64 -3.819 11.679 0.987 1.00 1.68 C ATOM 209 NE ARG A 64 -4.360 11.899 2.366 1.00 2.30 N ATOM 210 CZ ARG A 64 -3.882 12.842 3.125 1.00 2.84 C ATOM 211 NH1 ARG A 64 -2.604 12.927 3.328 1.00 3.58 N ATOM 212 NH2 ARG A 64 -4.686 13.692 3.681 1.00 3.11 N ATOM 0 H ARG A 64 -0.497 8.414 2.459 1.00 0.45 H new ATOM 0 HA ARG A 64 -1.440 9.383 -0.189 1.00 0.39 H new ATOM 0 HB2 ARG A 64 -2.919 8.496 1.799 1.00 0.61 H new ATOM 0 HB3 ARG A 64 -2.601 10.051 2.542 1.00 0.61 H new ATOM 0 HG2 ARG A 64 -3.523 10.001 -0.345 1.00 1.33 H new ATOM 0 HG3 ARG A 64 -4.710 9.710 0.911 1.00 1.33 H new ATOM 0 HD2 ARG A 64 -2.829 12.127 0.896 1.00 1.68 H new ATOM 0 HD3 ARG A 64 -4.458 12.166 0.251 1.00 1.68 H new ATOM 0 HE ARG A 64 -5.111 11.303 2.714 1.00 2.30 H new ATOM 0 HH11 ARG A 64 -1.973 12.255 2.893 1.00 3.58 H new ATOM 0 HH12 ARG A 64 -2.230 13.666 3.923 1.00 3.58 H new ATOM 0 HH21 ARG A 64 -5.691 13.621 3.524 1.00 3.11 H new ATOM 0 HH22 ARG A 64 -4.314 14.432 4.276 1.00 3.11 H new ATOM 226 N LYS A 65 0.060 11.435 0.055 1.00 0.48 N ATOM 227 CA LYS A 65 0.668 12.802 0.115 1.00 0.63 C ATOM 228 C LYS A 65 0.403 13.516 -1.218 1.00 0.86 C ATOM 229 O LYS A 65 1.170 13.403 -2.166 1.00 1.70 O ATOM 230 CB LYS A 65 2.189 12.732 0.392 1.00 0.76 C ATOM 231 CG LYS A 65 2.769 11.357 0.023 1.00 0.86 C ATOM 232 CD LYS A 65 3.649 11.491 -1.226 1.00 1.05 C ATOM 233 CE LYS A 65 3.034 10.701 -2.386 1.00 1.83 C ATOM 234 NZ LYS A 65 2.360 11.644 -3.329 1.00 2.47 N ATOM 0 H LYS A 65 0.291 10.898 -0.781 1.00 0.48 H new ATOM 0 HA LYS A 65 0.213 13.357 0.936 1.00 0.63 H new ATOM 0 HB2 LYS A 65 2.699 13.508 -0.179 1.00 0.76 H new ATOM 0 HB3 LYS A 65 2.377 12.936 1.446 1.00 0.76 H new ATOM 0 HG2 LYS A 65 3.355 10.963 0.853 1.00 0.86 H new ATOM 0 HG3 LYS A 65 1.962 10.648 -0.162 1.00 0.86 H new ATOM 0 HD2 LYS A 65 3.747 12.541 -1.501 1.00 1.05 H new ATOM 0 HD3 LYS A 65 4.653 11.122 -1.015 1.00 1.05 H new ATOM 0 HE2 LYS A 65 3.808 10.139 -2.908 1.00 1.83 H new ATOM 0 HE3 LYS A 65 2.315 9.975 -2.005 1.00 1.83 H new ATOM 0 HZ1 LYS A 65 1.625 11.136 -3.862 1.00 2.47 H new ATOM 0 HZ2 LYS A 65 1.924 12.420 -2.791 1.00 2.47 H new ATOM 0 HZ3 LYS A 65 3.061 12.033 -3.991 1.00 2.47 H new ATOM 248 N GLY A 66 -0.693 14.233 -1.298 1.00 1.04 N ATOM 249 CA GLY A 66 -1.050 14.952 -2.562 1.00 1.27 C ATOM 250 C GLY A 66 -2.081 14.134 -3.355 1.00 1.25 C ATOM 251 O GLY A 66 -2.664 13.190 -2.850 1.00 1.76 O ATOM 0 H GLY A 66 -1.360 14.351 -0.536 1.00 1.04 H new ATOM 0 HA2 GLY A 66 -1.456 15.936 -2.329 1.00 1.27 H new ATOM 0 HA3 GLY A 66 -0.156 15.110 -3.166 1.00 1.27 H new ATOM 255 N ALA A 67 -2.306 14.492 -4.597 1.00 1.22 N ATOM 256 CA ALA A 67 -3.295 13.744 -5.441 1.00 1.42 C ATOM 257 C ALA A 67 -2.690 12.414 -5.931 1.00 0.91 C ATOM 258 O ALA A 67 -3.408 11.489 -6.272 1.00 1.34 O ATOM 259 CB ALA A 67 -3.681 14.607 -6.647 1.00 2.07 C ATOM 0 H ALA A 67 -1.846 15.273 -5.065 1.00 1.22 H new ATOM 0 HA ALA A 67 -4.179 13.524 -4.842 1.00 1.42 H new ATOM 0 HB1 ALA A 67 -4.400 14.069 -7.265 1.00 2.07 H new ATOM 0 HB2 ALA A 67 -4.127 15.539 -6.300 1.00 2.07 H new ATOM 0 HB3 ALA A 67 -2.791 14.828 -7.236 1.00 2.07 H new ATOM 265 N ARG A 68 -1.381 12.310 -5.973 1.00 0.53 N ATOM 266 CA ARG A 68 -0.736 11.044 -6.438 1.00 0.80 C ATOM 267 C ARG A 68 -0.325 10.204 -5.220 1.00 0.71 C ATOM 268 O ARG A 68 0.523 10.601 -4.434 1.00 1.00 O ATOM 269 CB ARG A 68 0.493 11.381 -7.288 1.00 1.38 C ATOM 270 CG ARG A 68 0.042 11.857 -8.673 1.00 1.89 C ATOM 271 CD ARG A 68 -0.369 10.655 -9.529 1.00 2.64 C ATOM 272 NE ARG A 68 -1.271 11.118 -10.627 1.00 3.11 N ATOM 273 CZ ARG A 68 -2.468 10.624 -10.748 1.00 3.73 C ATOM 274 NH1 ARG A 68 -3.332 10.784 -9.795 1.00 4.43 N ATOM 275 NH2 ARG A 68 -2.793 9.971 -11.819 1.00 3.93 N ATOM 0 H ARG A 68 -0.733 13.050 -5.704 1.00 0.53 H new ATOM 0 HA ARG A 68 -1.439 10.472 -7.043 1.00 0.80 H new ATOM 0 HB2 ARG A 68 1.084 12.156 -6.800 1.00 1.38 H new ATOM 0 HB3 ARG A 68 1.134 10.504 -7.384 1.00 1.38 H new ATOM 0 HG2 ARG A 68 -0.795 12.548 -8.575 1.00 1.89 H new ATOM 0 HG3 ARG A 68 0.850 12.403 -9.161 1.00 1.89 H new ATOM 0 HD2 ARG A 68 0.514 10.172 -9.947 1.00 2.64 H new ATOM 0 HD3 ARG A 68 -0.877 9.912 -8.914 1.00 2.64 H new ATOM 0 HE ARG A 68 -0.946 11.826 -11.286 1.00 3.11 H new ATOM 0 HH11 ARG A 68 -3.073 11.297 -8.952 1.00 4.43 H new ATOM 0 HH12 ARG A 68 -4.271 10.397 -9.888 1.00 4.43 H new ATOM 0 HH21 ARG A 68 -2.110 9.845 -12.566 1.00 3.93 H new ATOM 0 HH22 ARG A 68 -3.732 9.583 -11.915 1.00 3.93 H new ATOM 289 N ILE A 69 -0.932 9.053 -5.058 1.00 0.51 N ATOM 290 CA ILE A 69 -0.614 8.166 -3.890 1.00 0.43 C ATOM 291 C ILE A 69 0.807 7.590 -4.033 1.00 0.46 C ATOM 292 O ILE A 69 1.248 7.266 -5.121 1.00 0.60 O ATOM 293 CB ILE A 69 -1.631 7.013 -3.841 1.00 0.47 C ATOM 294 CG1 ILE A 69 -3.062 7.574 -3.768 1.00 0.50 C ATOM 295 CG2 ILE A 69 -1.368 6.134 -2.615 1.00 0.49 C ATOM 296 CD1 ILE A 69 -3.247 8.401 -2.490 1.00 0.52 C ATOM 0 H ILE A 69 -1.642 8.685 -5.691 1.00 0.51 H new ATOM 0 HA ILE A 69 -0.668 8.749 -2.971 1.00 0.43 H new ATOM 0 HB ILE A 69 -1.523 6.414 -4.746 1.00 0.47 H new ATOM 0 HG12 ILE A 69 -3.261 8.194 -4.642 1.00 0.50 H new ATOM 0 HG13 ILE A 69 -3.782 6.756 -3.787 1.00 0.50 H new ATOM 0 HG21 ILE A 69 -2.093 5.320 -2.588 1.00 0.49 H new ATOM 0 HG22 ILE A 69 -0.361 5.721 -2.673 1.00 0.49 H new ATOM 0 HG23 ILE A 69 -1.463 6.734 -1.710 1.00 0.49 H new ATOM 0 HD11 ILE A 69 -4.264 8.791 -2.453 1.00 0.52 H new ATOM 0 HD12 ILE A 69 -3.068 7.770 -1.619 1.00 0.52 H new ATOM 0 HD13 ILE A 69 -2.540 9.231 -2.488 1.00 0.52 H new ATOM 308 N GLY A 70 1.523 7.464 -2.936 1.00 0.44 N ATOM 309 CA GLY A 70 2.918 6.914 -2.997 1.00 0.52 C ATOM 310 C GLY A 70 2.910 5.417 -2.670 1.00 0.56 C ATOM 311 O GLY A 70 2.941 5.039 -1.517 1.00 1.02 O ATOM 0 H GLY A 70 1.201 7.718 -2.002 1.00 0.44 H new ATOM 0 HA2 GLY A 70 3.337 7.075 -3.990 1.00 0.52 H new ATOM 0 HA3 GLY A 70 3.557 7.445 -2.291 1.00 0.52 H new ATOM 315 N LYS A 71 2.878 4.570 -3.675 1.00 0.40 N ATOM 316 CA LYS A 71 2.878 3.086 -3.429 1.00 0.38 C ATOM 317 C LYS A 71 4.159 2.681 -2.676 1.00 0.36 C ATOM 318 O LYS A 71 5.235 3.183 -2.947 1.00 0.45 O ATOM 319 CB LYS A 71 2.812 2.343 -4.773 1.00 0.50 C ATOM 320 CG LYS A 71 2.554 0.849 -4.532 1.00 0.69 C ATOM 321 CD LYS A 71 1.283 0.419 -5.273 1.00 1.07 C ATOM 322 CE LYS A 71 1.167 -1.108 -5.261 1.00 0.98 C ATOM 323 NZ LYS A 71 1.581 -1.648 -6.591 1.00 1.81 N ATOM 0 H LYS A 71 2.852 4.842 -4.658 1.00 0.40 H new ATOM 0 HA LYS A 71 2.010 2.822 -2.825 1.00 0.38 H new ATOM 0 HB2 LYS A 71 2.019 2.763 -5.392 1.00 0.50 H new ATOM 0 HB3 LYS A 71 3.746 2.476 -5.318 1.00 0.50 H new ATOM 0 HG2 LYS A 71 3.405 0.262 -4.879 1.00 0.69 H new ATOM 0 HG3 LYS A 71 2.447 0.656 -3.465 1.00 0.69 H new ATOM 0 HD2 LYS A 71 0.407 0.863 -4.800 1.00 1.07 H new ATOM 0 HD3 LYS A 71 1.309 0.783 -6.300 1.00 1.07 H new ATOM 0 HE2 LYS A 71 1.796 -1.525 -4.475 1.00 0.98 H new ATOM 0 HE3 LYS A 71 0.142 -1.404 -5.039 1.00 0.98 H new ATOM 0 HZ1 LYS A 71 1.894 -2.634 -6.483 1.00 1.81 H new ATOM 0 HZ2 LYS A 71 0.775 -1.611 -7.247 1.00 1.81 H new ATOM 0 HZ3 LYS A 71 2.362 -1.076 -6.970 1.00 1.81 H new ATOM 337 N LEU A 72 4.043 1.782 -1.725 1.00 0.34 N ATOM 338 CA LEU A 72 5.244 1.345 -0.937 1.00 0.38 C ATOM 339 C LEU A 72 5.531 -0.138 -1.185 1.00 0.38 C ATOM 340 O LEU A 72 6.662 -0.532 -1.407 1.00 0.61 O ATOM 341 CB LEU A 72 4.984 1.546 0.564 1.00 0.42 C ATOM 342 CG LEU A 72 4.480 2.963 0.827 1.00 0.39 C ATOM 343 CD1 LEU A 72 3.977 3.066 2.264 1.00 0.59 C ATOM 344 CD2 LEU A 72 5.622 3.957 0.626 1.00 0.59 C ATOM 0 H LEU A 72 3.167 1.331 -1.460 1.00 0.34 H new ATOM 0 HA LEU A 72 6.098 1.943 -1.254 1.00 0.38 H new ATOM 0 HB2 LEU A 72 4.250 0.820 0.914 1.00 0.42 H new ATOM 0 HB3 LEU A 72 5.901 1.368 1.126 1.00 0.42 H new ATOM 0 HG LEU A 72 3.669 3.190 0.135 1.00 0.39 H new ATOM 0 HD11 LEU A 72 3.617 4.078 2.452 1.00 0.59 H new ATOM 0 HD12 LEU A 72 3.163 2.357 2.416 1.00 0.59 H new ATOM 0 HD13 LEU A 72 4.791 2.837 2.952 1.00 0.59 H new ATOM 0 HD21 LEU A 72 5.261 4.968 0.814 1.00 0.59 H new ATOM 0 HD22 LEU A 72 6.432 3.726 1.318 1.00 0.59 H new ATOM 0 HD23 LEU A 72 5.989 3.887 -0.398 1.00 0.59 H new ATOM 356 N CYS A 73 4.522 -0.967 -1.122 1.00 0.42 N ATOM 357 CA CYS A 73 4.729 -2.433 -1.325 1.00 0.41 C ATOM 358 C CYS A 73 3.486 -3.048 -1.979 1.00 0.39 C ATOM 359 O CYS A 73 2.379 -2.602 -1.757 1.00 0.57 O ATOM 360 CB CYS A 73 4.976 -3.090 0.039 1.00 0.48 C ATOM 361 SG CYS A 73 4.099 -2.165 1.325 1.00 0.97 S ATOM 0 H CYS A 73 3.558 -0.691 -0.938 1.00 0.42 H new ATOM 0 HA CYS A 73 5.587 -2.598 -1.977 1.00 0.41 H new ATOM 0 HB2 CYS A 73 4.633 -4.125 0.023 1.00 0.48 H new ATOM 0 HB3 CYS A 73 6.044 -3.111 0.256 1.00 0.48 H new ATOM 366 N ASP A 74 3.657 -4.068 -2.781 1.00 0.34 N ATOM 367 CA ASP A 74 2.476 -4.704 -3.443 1.00 0.42 C ATOM 368 C ASP A 74 1.721 -5.571 -2.417 1.00 0.42 C ATOM 369 O ASP A 74 2.315 -6.332 -1.671 1.00 0.88 O ATOM 370 CB ASP A 74 2.954 -5.546 -4.636 1.00 0.52 C ATOM 371 CG ASP A 74 3.314 -4.617 -5.803 1.00 0.93 C ATOM 372 OD1 ASP A 74 2.427 -3.922 -6.279 1.00 1.43 O ATOM 373 OD2 ASP A 74 4.466 -4.607 -6.197 1.00 1.32 O ATOM 0 H ASP A 74 4.559 -4.487 -3.006 1.00 0.34 H new ATOM 0 HA ASP A 74 1.794 -3.939 -3.814 1.00 0.42 H new ATOM 0 HB2 ASP A 74 3.821 -6.142 -4.351 1.00 0.52 H new ATOM 0 HB3 ASP A 74 2.173 -6.243 -4.939 1.00 0.52 H new ATOM 378 N CYS A 75 0.415 -5.431 -2.356 1.00 0.54 N ATOM 379 CA CYS A 75 -0.395 -6.216 -1.363 1.00 0.58 C ATOM 380 C CYS A 75 -0.341 -7.715 -1.674 1.00 0.54 C ATOM 381 O CYS A 75 -0.457 -8.114 -2.819 1.00 0.54 O ATOM 382 CB CYS A 75 -1.858 -5.760 -1.402 1.00 0.76 C ATOM 383 SG CYS A 75 -2.015 -4.160 -0.575 1.00 0.85 S ATOM 0 H CYS A 75 -0.127 -4.805 -2.952 1.00 0.54 H new ATOM 0 HA CYS A 75 0.028 -6.039 -0.374 1.00 0.58 H new ATOM 0 HB2 CYS A 75 -2.198 -5.682 -2.435 1.00 0.76 H new ATOM 0 HB3 CYS A 75 -2.493 -6.498 -0.912 1.00 0.76 H new ATOM 388 N PRO A 76 -0.186 -8.505 -0.631 1.00 0.56 N ATOM 389 CA PRO A 76 -0.135 -9.986 -0.722 1.00 0.58 C ATOM 390 C PRO A 76 -1.440 -10.527 -1.325 1.00 0.51 C ATOM 391 O PRO A 76 -2.510 -9.959 -1.135 1.00 0.51 O ATOM 392 CB PRO A 76 0.018 -10.497 0.714 1.00 0.64 C ATOM 393 CG PRO A 76 0.040 -9.271 1.645 1.00 0.68 C ATOM 394 CD PRO A 76 -0.034 -8.018 0.764 1.00 0.63 C ATOM 0 HA PRO A 76 0.688 -10.313 -1.358 1.00 0.58 H new ATOM 0 HB2 PRO A 76 -0.807 -11.160 0.974 1.00 0.64 H new ATOM 0 HB3 PRO A 76 0.937 -11.074 0.819 1.00 0.64 H new ATOM 0 HG2 PRO A 76 -0.800 -9.302 2.338 1.00 0.68 H new ATOM 0 HG3 PRO A 76 0.949 -9.263 2.246 1.00 0.68 H new ATOM 0 HD2 PRO A 76 -0.876 -7.389 1.051 1.00 0.63 H new ATOM 0 HD3 PRO A 76 0.867 -7.413 0.870 1.00 0.63 H new ATOM 402 N ARG A 77 -1.351 -11.627 -2.038 1.00 0.53 N ATOM 403 CA ARG A 77 -2.564 -12.250 -2.663 1.00 0.54 C ATOM 404 C ARG A 77 -3.714 -12.307 -1.646 1.00 0.49 C ATOM 405 O ARG A 77 -3.581 -12.864 -0.568 1.00 0.53 O ATOM 406 CB ARG A 77 -2.223 -13.674 -3.134 1.00 0.62 C ATOM 407 CG ARG A 77 -1.492 -14.432 -2.016 1.00 0.63 C ATOM 408 CD ARG A 77 -2.044 -15.855 -1.906 1.00 1.01 C ATOM 409 NE ARG A 77 -3.368 -15.824 -1.211 1.00 1.51 N ATOM 410 CZ ARG A 77 -3.430 -15.914 0.082 1.00 2.29 C ATOM 411 NH1 ARG A 77 -3.490 -17.079 0.645 1.00 3.18 N ATOM 412 NH2 ARG A 77 -3.443 -14.840 0.803 1.00 2.68 N ATOM 0 H ARG A 77 -0.479 -12.125 -2.215 1.00 0.53 H new ATOM 0 HA ARG A 77 -2.875 -11.646 -3.515 1.00 0.54 H new ATOM 0 HB2 ARG A 77 -3.135 -14.204 -3.409 1.00 0.62 H new ATOM 0 HB3 ARG A 77 -1.598 -13.632 -4.026 1.00 0.62 H new ATOM 0 HG2 ARG A 77 -0.422 -14.462 -2.224 1.00 0.63 H new ATOM 0 HG3 ARG A 77 -1.618 -13.909 -1.068 1.00 0.63 H new ATOM 0 HD2 ARG A 77 -2.152 -16.292 -2.899 1.00 1.01 H new ATOM 0 HD3 ARG A 77 -1.346 -16.485 -1.355 1.00 1.01 H new ATOM 0 HE ARG A 77 -4.226 -15.732 -1.756 1.00 1.51 H new ATOM 0 HH11 ARG A 77 -3.488 -17.923 0.072 1.00 3.18 H new ATOM 0 HH12 ARG A 77 -3.539 -17.152 1.661 1.00 3.18 H new ATOM 0 HH21 ARG A 77 -3.405 -13.924 0.355 1.00 2.68 H new ATOM 0 HH22 ARG A 77 -3.492 -14.909 1.820 1.00 2.68 H new ATOM 426 N GLY A 78 -4.842 -11.731 -1.984 1.00 0.55 N ATOM 427 CA GLY A 78 -6.010 -11.743 -1.046 1.00 0.62 C ATOM 428 C GLY A 78 -6.192 -10.363 -0.401 1.00 0.55 C ATOM 429 O GLY A 78 -7.292 -9.985 -0.050 1.00 0.60 O ATOM 0 H GLY A 78 -5.005 -11.252 -2.870 1.00 0.55 H new ATOM 0 HA2 GLY A 78 -6.915 -12.021 -1.586 1.00 0.62 H new ATOM 0 HA3 GLY A 78 -5.856 -12.495 -0.273 1.00 0.62 H new ATOM 433 N THR A 79 -5.128 -9.608 -0.240 1.00 0.49 N ATOM 434 CA THR A 79 -5.252 -8.249 0.389 1.00 0.47 C ATOM 435 C THR A 79 -5.221 -7.158 -0.693 1.00 0.61 C ATOM 436 O THR A 79 -4.527 -7.268 -1.689 1.00 1.16 O ATOM 437 CB THR A 79 -4.105 -8.019 1.388 1.00 0.55 C ATOM 438 OG1 THR A 79 -2.881 -7.838 0.687 1.00 0.71 O ATOM 439 CG2 THR A 79 -3.980 -9.221 2.324 1.00 0.59 C ATOM 0 H THR A 79 -4.182 -9.872 -0.516 1.00 0.49 H new ATOM 0 HA THR A 79 -6.203 -8.199 0.919 1.00 0.47 H new ATOM 0 HB THR A 79 -4.322 -7.126 1.974 1.00 0.55 H new ATOM 0 HG1 THR A 79 -2.753 -8.577 0.056 1.00 0.71 H new ATOM 0 HG21 THR A 79 -3.166 -9.051 3.028 1.00 0.59 H new ATOM 0 HG22 THR A 79 -4.913 -9.354 2.873 1.00 0.59 H new ATOM 0 HG23 THR A 79 -3.772 -10.117 1.739 1.00 0.59 H new ATOM 447 N SER A 80 -5.981 -6.111 -0.501 1.00 0.38 N ATOM 448 CA SER A 80 -6.037 -4.999 -1.499 1.00 0.46 C ATOM 449 C SER A 80 -5.416 -3.711 -0.925 1.00 0.52 C ATOM 450 O SER A 80 -5.358 -3.514 0.277 1.00 1.46 O ATOM 451 CB SER A 80 -7.506 -4.736 -1.855 1.00 0.57 C ATOM 452 OG SER A 80 -8.151 -4.066 -0.771 1.00 1.39 O ATOM 0 H SER A 80 -6.575 -5.977 0.318 1.00 0.38 H new ATOM 0 HA SER A 80 -5.471 -5.288 -2.384 1.00 0.46 H new ATOM 0 HB2 SER A 80 -7.568 -4.130 -2.759 1.00 0.57 H new ATOM 0 HB3 SER A 80 -8.013 -5.677 -2.067 1.00 0.57 H new ATOM 0 HG SER A 80 -7.853 -4.455 0.078 1.00 1.39 H new ATOM 458 N CYS A 81 -4.966 -2.828 -1.789 1.00 0.58 N ATOM 459 CA CYS A 81 -4.360 -1.536 -1.325 1.00 0.43 C ATOM 460 C CYS A 81 -5.476 -0.502 -1.132 1.00 0.41 C ATOM 461 O CYS A 81 -5.711 0.334 -1.988 1.00 0.52 O ATOM 462 CB CYS A 81 -3.372 -1.012 -2.382 1.00 0.54 C ATOM 463 SG CYS A 81 -1.705 -1.614 -2.024 1.00 0.98 S ATOM 0 H CYS A 81 -4.993 -2.948 -2.802 1.00 0.58 H new ATOM 0 HA CYS A 81 -3.832 -1.702 -0.386 1.00 0.43 H new ATOM 0 HB2 CYS A 81 -3.681 -1.340 -3.374 1.00 0.54 H new ATOM 0 HB3 CYS A 81 -3.380 0.078 -2.390 1.00 0.54 H new ATOM 468 N ASN A 82 -6.174 -0.552 -0.019 1.00 0.37 N ATOM 469 CA ASN A 82 -7.282 0.431 0.220 1.00 0.50 C ATOM 470 C ASN A 82 -6.750 1.867 0.060 1.00 0.46 C ATOM 471 O ASN A 82 -5.814 2.267 0.719 1.00 0.44 O ATOM 472 CB ASN A 82 -7.843 0.231 1.632 1.00 0.60 C ATOM 473 CG ASN A 82 -9.056 1.138 1.832 1.00 0.87 C ATOM 474 OD1 ASN A 82 -8.909 2.313 2.086 1.00 1.57 O ATOM 475 ND2 ASN A 82 -10.254 0.645 1.723 1.00 1.30 N ATOM 0 H ASN A 82 -6.025 -1.228 0.731 1.00 0.37 H new ATOM 0 HA ASN A 82 -8.076 0.268 -0.508 1.00 0.50 H new ATOM 0 HB2 ASN A 82 -8.127 -0.811 1.778 1.00 0.60 H new ATOM 0 HB3 ASN A 82 -7.078 0.460 2.374 1.00 0.60 H new ATOM 0 HD21 ASN A 82 -11.067 1.247 1.851 1.00 1.30 H new ATOM 0 HD22 ASN A 82 -10.381 -0.344 1.509 1.00 1.30 H new ATOM 482 N SER A 83 -7.340 2.638 -0.822 1.00 0.52 N ATOM 483 CA SER A 83 -6.867 4.049 -1.047 1.00 0.53 C ATOM 484 C SER A 83 -7.278 4.970 0.118 1.00 0.56 C ATOM 485 O SER A 83 -6.758 6.062 0.262 1.00 0.64 O ATOM 486 CB SER A 83 -7.463 4.579 -2.356 1.00 0.61 C ATOM 487 OG SER A 83 -6.865 3.896 -3.455 1.00 1.33 O ATOM 0 H SER A 83 -8.131 2.354 -1.399 1.00 0.52 H new ATOM 0 HA SER A 83 -5.779 4.042 -1.105 1.00 0.53 H new ATOM 0 HB2 SER A 83 -8.543 4.430 -2.364 1.00 0.61 H new ATOM 0 HB3 SER A 83 -7.288 5.652 -2.441 1.00 0.61 H new ATOM 0 HG SER A 83 -7.245 4.231 -4.294 1.00 1.33 H new ATOM 493 N PHE A 84 -8.203 4.542 0.949 1.00 0.57 N ATOM 494 CA PHE A 84 -8.644 5.388 2.104 1.00 0.61 C ATOM 495 C PHE A 84 -7.680 5.192 3.281 1.00 0.56 C ATOM 496 O PHE A 84 -7.186 6.148 3.851 1.00 0.56 O ATOM 497 CB PHE A 84 -10.065 4.988 2.522 1.00 0.73 C ATOM 498 CG PHE A 84 -11.020 5.250 1.380 1.00 0.80 C ATOM 499 CD1 PHE A 84 -11.258 4.256 0.420 1.00 1.18 C ATOM 500 CD2 PHE A 84 -11.665 6.487 1.276 1.00 1.36 C ATOM 501 CE1 PHE A 84 -12.140 4.503 -0.639 1.00 1.28 C ATOM 502 CE2 PHE A 84 -12.546 6.733 0.217 1.00 1.59 C ATOM 503 CZ PHE A 84 -12.784 5.741 -0.742 1.00 1.25 C ATOM 0 H PHE A 84 -8.672 3.639 0.875 1.00 0.57 H new ATOM 0 HA PHE A 84 -8.640 6.437 1.808 1.00 0.61 H new ATOM 0 HB2 PHE A 84 -10.091 3.934 2.797 1.00 0.73 H new ATOM 0 HB3 PHE A 84 -10.370 5.555 3.402 1.00 0.73 H new ATOM 0 HD1 PHE A 84 -10.761 3.300 0.497 1.00 1.18 H new ATOM 0 HD2 PHE A 84 -11.483 7.254 2.015 1.00 1.36 H new ATOM 0 HE1 PHE A 84 -12.324 3.737 -1.378 1.00 1.28 H new ATOM 0 HE2 PHE A 84 -13.043 7.689 0.139 1.00 1.59 H new ATOM 0 HZ PHE A 84 -13.463 5.931 -1.560 1.00 1.25 H new ATOM 513 N LEU A 85 -7.407 3.961 3.645 1.00 0.54 N ATOM 514 CA LEU A 85 -6.466 3.698 4.789 1.00 0.54 C ATOM 515 C LEU A 85 -5.064 3.318 4.266 1.00 0.41 C ATOM 516 O LEU A 85 -4.105 3.319 5.015 1.00 0.41 O ATOM 517 CB LEU A 85 -7.007 2.578 5.703 1.00 0.65 C ATOM 518 CG LEU A 85 -7.792 1.536 4.899 1.00 0.85 C ATOM 519 CD1 LEU A 85 -7.545 0.146 5.482 1.00 1.83 C ATOM 520 CD2 LEU A 85 -9.286 1.854 4.982 1.00 1.44 C ATOM 0 H LEU A 85 -7.792 3.127 3.203 1.00 0.54 H new ATOM 0 HA LEU A 85 -6.388 4.615 5.373 1.00 0.54 H new ATOM 0 HB2 LEU A 85 -6.178 2.094 6.219 1.00 0.65 H new ATOM 0 HB3 LEU A 85 -7.651 3.010 6.470 1.00 0.65 H new ATOM 0 HG LEU A 85 -7.464 1.560 3.860 1.00 0.85 H new ATOM 0 HD11 LEU A 85 -8.104 -0.594 4.909 1.00 1.83 H new ATOM 0 HD12 LEU A 85 -6.481 -0.085 5.433 1.00 1.83 H new ATOM 0 HD13 LEU A 85 -7.873 0.124 6.521 1.00 1.83 H new ATOM 0 HD21 LEU A 85 -9.848 1.115 4.411 1.00 1.44 H new ATOM 0 HD22 LEU A 85 -9.606 1.828 6.024 1.00 1.44 H new ATOM 0 HD23 LEU A 85 -9.470 2.846 4.571 1.00 1.44 H new ATOM 532 N LEU A 86 -4.938 3.004 2.990 1.00 0.34 N ATOM 533 CA LEU A 86 -3.602 2.632 2.395 1.00 0.29 C ATOM 534 C LEU A 86 -3.044 1.345 3.036 1.00 0.28 C ATOM 535 O LEU A 86 -1.846 1.110 3.022 1.00 0.36 O ATOM 536 CB LEU A 86 -2.608 3.787 2.598 1.00 0.35 C ATOM 537 CG LEU A 86 -3.202 5.087 2.050 1.00 0.41 C ATOM 538 CD1 LEU A 86 -2.746 6.261 2.915 1.00 0.48 C ATOM 539 CD2 LEU A 86 -2.724 5.303 0.615 1.00 0.45 C ATOM 0 H LEU A 86 -5.713 2.989 2.328 1.00 0.34 H new ATOM 0 HA LEU A 86 -3.741 2.447 1.330 1.00 0.29 H new ATOM 0 HB2 LEU A 86 -2.379 3.900 3.658 1.00 0.35 H new ATOM 0 HB3 LEU A 86 -1.669 3.564 2.091 1.00 0.35 H new ATOM 0 HG LEU A 86 -4.290 5.021 2.066 1.00 0.41 H new ATOM 0 HD11 LEU A 86 -3.169 7.187 2.525 1.00 0.48 H new ATOM 0 HD12 LEU A 86 -3.085 6.111 3.940 1.00 0.48 H new ATOM 0 HD13 LEU A 86 -1.658 6.324 2.898 1.00 0.48 H new ATOM 0 HD21 LEU A 86 -3.148 6.229 0.226 1.00 0.45 H new ATOM 0 HD22 LEU A 86 -1.636 5.367 0.600 1.00 0.45 H new ATOM 0 HD23 LEU A 86 -3.047 4.467 -0.006 1.00 0.45 H new ATOM 551 N LYS A 87 -3.897 0.509 3.583 1.00 0.31 N ATOM 552 CA LYS A 87 -3.419 -0.760 4.220 1.00 0.39 C ATOM 553 C LYS A 87 -3.798 -1.971 3.343 1.00 0.51 C ATOM 554 O LYS A 87 -4.857 -2.007 2.740 1.00 1.07 O ATOM 555 CB LYS A 87 -4.063 -0.892 5.607 1.00 0.48 C ATOM 556 CG LYS A 87 -3.018 -1.356 6.631 1.00 1.23 C ATOM 557 CD LYS A 87 -2.067 -0.200 6.976 1.00 1.27 C ATOM 558 CE LYS A 87 -1.632 -0.289 8.448 1.00 1.44 C ATOM 559 NZ LYS A 87 -0.800 -1.516 8.670 1.00 2.07 N ATOM 0 H LYS A 87 -4.906 0.652 3.615 1.00 0.31 H new ATOM 0 HA LYS A 87 -2.334 -0.733 4.319 1.00 0.39 H new ATOM 0 HB2 LYS A 87 -4.484 0.065 5.914 1.00 0.48 H new ATOM 0 HB3 LYS A 87 -4.887 -1.605 5.568 1.00 0.48 H new ATOM 0 HG2 LYS A 87 -3.515 -1.710 7.534 1.00 1.23 H new ATOM 0 HG3 LYS A 87 -2.451 -2.196 6.229 1.00 1.23 H new ATOM 0 HD2 LYS A 87 -1.191 -0.235 6.328 1.00 1.27 H new ATOM 0 HD3 LYS A 87 -2.561 0.754 6.793 1.00 1.27 H new ATOM 0 HE2 LYS A 87 -1.062 0.599 8.721 1.00 1.44 H new ATOM 0 HE3 LYS A 87 -2.510 -0.315 9.093 1.00 1.44 H new ATOM 0 HZ1 LYS A 87 -0.527 -1.574 9.672 1.00 2.07 H new ATOM 0 HZ2 LYS A 87 -1.350 -2.360 8.412 1.00 2.07 H new ATOM 0 HZ3 LYS A 87 0.055 -1.467 8.080 1.00 2.07 H new ATOM 573 N CYS A 88 -2.929 -2.956 3.268 1.00 0.36 N ATOM 574 CA CYS A 88 -3.211 -4.175 2.437 1.00 0.41 C ATOM 575 C CYS A 88 -4.314 -5.013 3.099 1.00 0.45 C ATOM 576 O CYS A 88 -4.038 -5.921 3.867 1.00 0.68 O ATOM 577 CB CYS A 88 -1.941 -5.026 2.321 1.00 0.57 C ATOM 578 SG CYS A 88 -0.847 -4.323 1.064 1.00 1.05 S ATOM 0 H CYS A 88 -2.030 -2.967 3.750 1.00 0.36 H new ATOM 0 HA CYS A 88 -3.536 -3.859 1.446 1.00 0.41 H new ATOM 0 HB2 CYS A 88 -1.429 -5.064 3.282 1.00 0.57 H new ATOM 0 HB3 CYS A 88 -2.202 -6.051 2.058 1.00 0.57 H new ATOM 583 N LEU A 89 -5.556 -4.718 2.807 1.00 0.44 N ATOM 584 CA LEU A 89 -6.683 -5.491 3.417 1.00 0.58 C ATOM 585 C LEU A 89 -7.480 -6.214 2.324 1.00 0.94 C ATOM 586 O LEU A 89 -7.694 -7.405 2.471 1.00 1.57 O ATOM 587 CB LEU A 89 -7.598 -4.533 4.182 1.00 0.90 C ATOM 588 CG LEU A 89 -7.141 -4.455 5.640 1.00 1.78 C ATOM 589 CD1 LEU A 89 -6.933 -2.993 6.032 1.00 2.47 C ATOM 590 CD2 LEU A 89 -8.209 -5.073 6.543 1.00 2.29 C ATOM 591 OXT LEU A 89 -7.850 -5.571 1.347 1.00 1.56 O ATOM 0 H LEU A 89 -5.840 -3.973 2.171 1.00 0.44 H new ATOM 0 HA LEU A 89 -6.279 -6.235 4.104 1.00 0.58 H new ATOM 0 HB2 LEU A 89 -7.570 -3.543 3.726 1.00 0.90 H new ATOM 0 HB3 LEU A 89 -8.630 -4.879 4.130 1.00 0.90 H new ATOM 0 HG LEU A 89 -6.204 -5.001 5.755 1.00 1.78 H new ATOM 0 HD11 LEU A 89 -6.607 -2.938 7.071 1.00 2.47 H new ATOM 0 HD12 LEU A 89 -6.173 -2.549 5.389 1.00 2.47 H new ATOM 0 HD13 LEU A 89 -7.870 -2.448 5.916 1.00 2.47 H new ATOM 0 HD21 LEU A 89 -7.884 -5.018 7.582 1.00 2.29 H new ATOM 0 HD22 LEU A 89 -9.145 -4.527 6.426 1.00 2.29 H new ATOM 0 HD23 LEU A 89 -8.361 -6.116 6.266 1.00 2.29 H new