USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 210 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 NoAdj-H: A 78 HIS HE2 : A 78 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 82 HIS HE2 : A 82 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 77 ASN : amide:sc= 0 K(o=1.1,f=-0.34) USER MOD Set 1.2: A 81 HIS : no HE2:sc= 1.15 K(o=1.1,f=-4.4!) USER MOD Single : A 58 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0171) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 GLN : amide:sc= -1.05 K(o=-1.1,f=-0.01) USER MOD Single : A 72 SER OG : rot -105:sc= 0.691 USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 74 GLN : amide:sc= -1.2 K(o=-1.2,f=-8.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 58 11.867 -2.483 0.646 1.00 2.44 N ATOM 2 CA LYS A 58 10.972 -1.981 1.713 1.00 2.05 C ATOM 3 C LYS A 58 9.875 -2.997 2.013 1.00 1.48 C ATOM 4 O LYS A 58 9.104 -3.372 1.127 1.00 1.62 O ATOM 5 CB LYS A 58 10.338 -0.648 1.305 1.00 2.53 C ATOM 6 CG LYS A 58 11.318 0.514 1.243 1.00 3.35 C ATOM 7 CD LYS A 58 11.967 0.779 2.594 1.00 3.98 C ATOM 8 CE LYS A 58 12.750 2.087 2.600 1.00 4.80 C ATOM 9 NZ LYS A 58 13.848 2.101 1.595 1.00 5.35 N ATOM 0 HA LYS A 58 11.572 -1.828 2.610 1.00 2.05 H new ATOM 0 HB2 LYS A 58 9.868 -0.765 0.328 1.00 2.53 H new ATOM 0 HB3 LYS A 58 9.546 -0.403 2.012 1.00 2.53 H new ATOM 0 HG2 LYS A 58 12.090 0.299 0.505 1.00 3.35 H new ATOM 0 HG3 LYS A 58 10.797 1.411 0.908 1.00 3.35 H new ATOM 0 HD2 LYS A 58 11.198 0.812 3.366 1.00 3.98 H new ATOM 0 HD3 LYS A 58 12.635 -0.045 2.844 1.00 3.98 H new ATOM 0 HE2 LYS A 58 12.069 2.915 2.401 1.00 4.80 H new ATOM 0 HE3 LYS A 58 13.169 2.251 3.593 1.00 4.80 H new ATOM 0 HZ1 LYS A 58 14.370 2.998 1.663 1.00 5.35 H new ATOM 0 HZ2 LYS A 58 14.496 1.308 1.778 1.00 5.35 H new ATOM 0 HZ3 LYS A 58 13.446 2.006 0.640 1.00 5.35 H new ATOM 23 N PRO A 59 9.791 -3.449 3.275 1.00 1.15 N ATOM 24 CA PRO A 59 8.792 -4.424 3.728 1.00 1.02 C ATOM 25 C PRO A 59 7.412 -3.795 3.889 1.00 0.77 C ATOM 26 O PRO A 59 6.803 -3.845 4.961 1.00 1.03 O ATOM 27 CB PRO A 59 9.324 -4.893 5.092 1.00 1.43 C ATOM 28 CG PRO A 59 10.678 -4.275 5.234 1.00 1.62 C ATOM 29 CD PRO A 59 10.668 -3.050 4.372 1.00 1.49 C ATOM 0 HA PRO A 59 8.664 -5.234 3.010 1.00 1.02 H new ATOM 0 HB2 PRO A 59 8.663 -4.577 5.899 1.00 1.43 H new ATOM 0 HB3 PRO A 59 9.384 -5.980 5.136 1.00 1.43 H new ATOM 0 HG2 PRO A 59 10.882 -4.018 6.274 1.00 1.62 H new ATOM 0 HG3 PRO A 59 11.458 -4.968 4.918 1.00 1.62 H new ATOM 0 HD2 PRO A 59 10.283 -2.181 4.905 1.00 1.49 H new ATOM 0 HD3 PRO A 59 11.667 -2.792 4.021 1.00 1.49 H new ATOM 37 N TYR A 60 6.934 -3.188 2.818 1.00 0.55 N ATOM 38 CA TYR A 60 5.642 -2.533 2.812 1.00 0.38 C ATOM 39 C TYR A 60 4.789 -3.063 1.676 1.00 0.31 C ATOM 40 O TYR A 60 4.924 -2.637 0.526 1.00 0.36 O ATOM 41 CB TYR A 60 5.811 -1.015 2.701 1.00 0.57 C ATOM 42 CG TYR A 60 6.231 -0.364 4.000 1.00 0.78 C ATOM 43 CD1 TYR A 60 7.559 -0.370 4.408 1.00 1.01 C ATOM 44 CD2 TYR A 60 5.294 0.254 4.817 1.00 0.90 C ATOM 45 CE1 TYR A 60 7.940 0.216 5.599 1.00 1.21 C ATOM 46 CE2 TYR A 60 5.668 0.845 6.008 1.00 1.14 C ATOM 47 CZ TYR A 60 6.991 0.824 6.394 1.00 1.25 C ATOM 48 OH TYR A 60 7.368 1.417 7.580 1.00 1.48 O ATOM 0 H TYR A 60 7.431 -3.136 1.929 1.00 0.55 H new ATOM 0 HA TYR A 60 5.136 -2.751 3.753 1.00 0.38 H new ATOM 0 HB2 TYR A 60 6.554 -0.794 1.935 1.00 0.57 H new ATOM 0 HB3 TYR A 60 4.871 -0.575 2.369 1.00 0.57 H new ATOM 0 HD1 TYR A 60 8.305 -0.840 3.784 1.00 1.01 H new ATOM 0 HD2 TYR A 60 4.257 0.273 4.517 1.00 0.90 H new ATOM 0 HE1 TYR A 60 8.975 0.198 5.906 1.00 1.21 H new ATOM 0 HE2 TYR A 60 4.928 1.321 6.634 1.00 1.14 H new ATOM 0 HH TYR A 60 6.580 1.800 8.019 1.00 1.48 H new ATOM 58 N VAL A 61 3.933 -4.022 1.999 1.00 0.28 N ATOM 59 CA VAL A 61 3.059 -4.628 1.023 1.00 0.24 C ATOM 60 C VAL A 61 1.615 -4.541 1.492 1.00 0.23 C ATOM 61 O VAL A 61 1.329 -4.628 2.685 1.00 0.32 O ATOM 62 CB VAL A 61 3.425 -6.108 0.777 1.00 0.31 C ATOM 63 CG1 VAL A 61 2.636 -6.670 -0.387 1.00 0.91 C ATOM 64 CG2 VAL A 61 4.909 -6.257 0.520 1.00 1.04 C ATOM 0 H VAL A 61 3.830 -4.396 2.942 1.00 0.28 H new ATOM 0 HA VAL A 61 3.180 -4.082 0.087 1.00 0.24 H new ATOM 0 HB VAL A 61 3.169 -6.671 1.674 1.00 0.31 H new ATOM 0 HG11 VAL A 61 2.910 -7.714 -0.542 1.00 0.91 H new ATOM 0 HG12 VAL A 61 1.570 -6.603 -0.170 1.00 0.91 H new ATOM 0 HG13 VAL A 61 2.859 -6.098 -1.288 1.00 0.91 H new ATOM 0 HG21 VAL A 61 5.145 -7.307 0.349 1.00 1.04 H new ATOM 0 HG22 VAL A 61 5.186 -5.675 -0.359 1.00 1.04 H new ATOM 0 HG23 VAL A 61 5.466 -5.896 1.385 1.00 1.04 H new ATOM 74 N CYS A 62 0.720 -4.348 0.546 1.00 0.19 N ATOM 75 CA CYS A 62 -0.706 -4.298 0.822 1.00 0.24 C ATOM 76 C CYS A 62 -1.208 -5.666 1.232 1.00 0.27 C ATOM 77 O CYS A 62 -1.438 -6.522 0.383 1.00 0.26 O ATOM 78 CB CYS A 62 -1.459 -3.831 -0.420 1.00 0.23 C ATOM 79 SG CYS A 62 -3.248 -3.694 -0.247 1.00 0.38 S ATOM 0 H CYS A 62 0.958 -4.221 -0.438 1.00 0.19 H new ATOM 0 HA CYS A 62 -0.879 -3.595 1.637 1.00 0.24 H new ATOM 0 HB2 CYS A 62 -1.066 -2.858 -0.716 1.00 0.23 H new ATOM 0 HB3 CYS A 62 -1.243 -4.523 -1.234 1.00 0.23 H new ATOM 84 N GLU A 63 -1.390 -5.862 2.531 1.00 0.42 N ATOM 85 CA GLU A 63 -1.927 -7.111 3.055 1.00 0.54 C ATOM 86 C GLU A 63 -3.290 -7.410 2.424 1.00 0.46 C ATOM 87 O GLU A 63 -3.718 -8.558 2.341 1.00 0.50 O ATOM 88 CB GLU A 63 -2.068 -7.009 4.578 1.00 0.80 C ATOM 89 CG GLU A 63 -2.459 -8.314 5.258 1.00 1.71 C ATOM 90 CD GLU A 63 -1.346 -9.338 5.240 1.00 2.18 C ATOM 91 OE1 GLU A 63 -0.458 -9.280 6.112 1.00 2.53 O ATOM 92 OE2 GLU A 63 -1.354 -10.206 4.341 1.00 2.79 O ATOM 0 H GLU A 63 -1.172 -5.167 3.245 1.00 0.42 H new ATOM 0 HA GLU A 63 -1.243 -7.923 2.808 1.00 0.54 H new ATOM 0 HB2 GLU A 63 -1.123 -6.663 4.997 1.00 0.80 H new ATOM 0 HB3 GLU A 63 -2.816 -6.252 4.812 1.00 0.80 H new ATOM 0 HG2 GLU A 63 -2.743 -8.110 6.290 1.00 1.71 H new ATOM 0 HG3 GLU A 63 -3.337 -8.729 4.762 1.00 1.71 H new ATOM 99 N ARG A 64 -3.955 -6.361 1.955 1.00 0.40 N ATOM 100 CA ARG A 64 -5.314 -6.475 1.477 1.00 0.39 C ATOM 101 C ARG A 64 -5.409 -6.920 0.012 1.00 0.32 C ATOM 102 O ARG A 64 -6.421 -7.509 -0.368 1.00 0.45 O ATOM 103 CB ARG A 64 -6.040 -5.151 1.697 1.00 0.50 C ATOM 104 CG ARG A 64 -5.940 -4.675 3.137 1.00 0.63 C ATOM 105 CD ARG A 64 -6.949 -3.591 3.465 1.00 0.82 C ATOM 106 NE ARG A 64 -6.799 -3.138 4.846 1.00 1.53 N ATOM 107 CZ ARG A 64 -7.583 -2.239 5.441 1.00 1.79 C ATOM 108 NH1 ARG A 64 -8.630 -1.724 4.808 1.00 1.41 N ATOM 109 NH2 ARG A 64 -7.327 -1.875 6.689 1.00 2.77 N ATOM 0 H ARG A 64 -3.566 -5.420 1.898 1.00 0.40 H new ATOM 0 HA ARG A 64 -5.798 -7.263 2.054 1.00 0.39 H new ATOM 0 HB2 ARG A 64 -5.620 -4.394 1.036 1.00 0.50 H new ATOM 0 HB3 ARG A 64 -7.090 -5.264 1.425 1.00 0.50 H new ATOM 0 HG2 ARG A 64 -6.091 -5.522 3.807 1.00 0.63 H new ATOM 0 HG3 ARG A 64 -4.934 -4.298 3.322 1.00 0.63 H new ATOM 0 HD2 ARG A 64 -6.817 -2.749 2.786 1.00 0.82 H new ATOM 0 HD3 ARG A 64 -7.959 -3.970 3.310 1.00 0.82 H new ATOM 0 HE ARG A 64 -6.039 -3.539 5.395 1.00 1.53 H new ATOM 0 HH11 ARG A 64 -8.843 -2.015 3.854 1.00 1.41 H new ATOM 0 HH12 ARG A 64 -9.221 -1.037 5.276 1.00 1.41 H new ATOM 0 HH21 ARG A 64 -6.535 -2.282 7.187 1.00 2.77 H new ATOM 0 HH22 ARG A 64 -7.922 -1.188 7.152 1.00 2.77 H new ATOM 123 N CYS A 65 -4.404 -6.649 -0.833 1.00 0.22 N ATOM 124 CA CYS A 65 -4.488 -7.179 -2.203 1.00 0.22 C ATOM 125 C CYS A 65 -3.151 -7.709 -2.741 1.00 0.19 C ATOM 126 O CYS A 65 -3.102 -8.253 -3.845 1.00 0.34 O ATOM 127 CB CYS A 65 -5.089 -6.148 -3.165 1.00 0.30 C ATOM 128 SG CYS A 65 -3.961 -4.847 -3.685 1.00 0.37 S ATOM 0 H CYS A 65 -3.572 -6.101 -0.614 1.00 0.22 H new ATOM 0 HA CYS A 65 -5.157 -8.038 -2.145 1.00 0.22 H new ATOM 0 HB2 CYS A 65 -5.453 -6.669 -4.051 1.00 0.30 H new ATOM 0 HB3 CYS A 65 -5.954 -5.689 -2.687 1.00 0.30 H new ATOM 133 N GLY A 66 -2.075 -7.563 -1.978 1.00 0.14 N ATOM 134 CA GLY A 66 -0.808 -8.167 -2.371 1.00 0.19 C ATOM 135 C GLY A 66 0.080 -7.269 -3.221 1.00 0.22 C ATOM 136 O GLY A 66 1.053 -7.741 -3.811 1.00 0.43 O ATOM 0 H GLY A 66 -2.052 -7.043 -1.101 1.00 0.14 H new ATOM 0 HA2 GLY A 66 -0.261 -8.452 -1.472 1.00 0.19 H new ATOM 0 HA3 GLY A 66 -1.013 -9.084 -2.924 1.00 0.19 H new ATOM 140 N LYS A 67 -0.245 -5.986 -3.308 1.00 0.18 N ATOM 141 CA LYS A 67 0.606 -5.043 -4.031 1.00 0.22 C ATOM 142 C LYS A 67 1.483 -4.251 -3.076 1.00 0.21 C ATOM 143 O LYS A 67 1.028 -3.805 -2.030 1.00 0.28 O ATOM 144 CB LYS A 67 -0.222 -4.089 -4.885 1.00 0.30 C ATOM 145 CG LYS A 67 -0.987 -4.783 -5.992 1.00 0.42 C ATOM 146 CD LYS A 67 -0.097 -5.736 -6.768 1.00 1.31 C ATOM 147 CE LYS A 67 -0.861 -6.428 -7.884 1.00 1.76 C ATOM 148 NZ LYS A 67 -0.028 -7.446 -8.572 1.00 2.07 N ATOM 0 H LYS A 67 -1.081 -5.575 -2.893 1.00 0.18 H new ATOM 0 HA LYS A 67 1.247 -5.630 -4.689 1.00 0.22 H new ATOM 0 HB2 LYS A 67 -0.926 -3.558 -4.245 1.00 0.30 H new ATOM 0 HB3 LYS A 67 0.438 -3.340 -5.323 1.00 0.30 H new ATOM 0 HG2 LYS A 67 -1.827 -5.332 -5.567 1.00 0.42 H new ATOM 0 HG3 LYS A 67 -1.404 -4.038 -6.670 1.00 0.42 H new ATOM 0 HD2 LYS A 67 0.746 -5.187 -7.189 1.00 1.31 H new ATOM 0 HD3 LYS A 67 0.316 -6.483 -6.090 1.00 1.31 H new ATOM 0 HE2 LYS A 67 -1.752 -6.904 -7.474 1.00 1.76 H new ATOM 0 HE3 LYS A 67 -1.200 -5.686 -8.607 1.00 1.76 H new ATOM 0 HZ1 LYS A 67 -0.584 -7.897 -9.327 1.00 2.07 H new ATOM 0 HZ2 LYS A 67 0.810 -6.988 -8.985 1.00 2.07 H new ATOM 0 HZ3 LYS A 67 0.274 -8.168 -7.887 1.00 2.07 H new ATOM 162 N ARG A 68 2.735 -4.077 -3.446 1.00 0.30 N ATOM 163 CA ARG A 68 3.699 -3.401 -2.595 1.00 0.34 C ATOM 164 C ARG A 68 4.167 -2.080 -3.199 1.00 0.26 C ATOM 165 O ARG A 68 3.920 -1.796 -4.372 1.00 0.31 O ATOM 166 CB ARG A 68 4.889 -4.315 -2.332 1.00 0.56 C ATOM 167 CG ARG A 68 5.523 -4.867 -3.584 1.00 0.83 C ATOM 168 CD ARG A 68 6.769 -5.675 -3.267 1.00 0.81 C ATOM 169 NE ARG A 68 7.310 -6.334 -4.456 1.00 1.47 N ATOM 170 CZ ARG A 68 8.290 -7.236 -4.434 1.00 2.02 C ATOM 171 NH1 ARG A 68 8.864 -7.571 -3.287 1.00 2.22 N ATOM 172 NH2 ARG A 68 8.697 -7.800 -5.566 1.00 2.91 N ATOM 0 H ARG A 68 3.113 -4.397 -4.338 1.00 0.30 H new ATOM 0 HA ARG A 68 3.204 -3.168 -1.652 1.00 0.34 H new ATOM 0 HB2 ARG A 68 5.641 -3.763 -1.768 1.00 0.56 H new ATOM 0 HB3 ARG A 68 4.566 -5.145 -1.704 1.00 0.56 H new ATOM 0 HG2 ARG A 68 4.805 -5.496 -4.110 1.00 0.83 H new ATOM 0 HG3 ARG A 68 5.781 -4.047 -4.255 1.00 0.83 H new ATOM 0 HD2 ARG A 68 7.527 -5.020 -2.839 1.00 0.81 H new ATOM 0 HD3 ARG A 68 6.533 -6.425 -2.512 1.00 0.81 H new ATOM 0 HE ARG A 68 6.910 -6.086 -5.361 1.00 1.47 H new ATOM 0 HH11 ARG A 68 8.556 -7.138 -2.417 1.00 2.22 H new ATOM 0 HH12 ARG A 68 9.614 -8.262 -3.275 1.00 2.22 H new ATOM 0 HH21 ARG A 68 8.259 -7.542 -6.450 1.00 2.91 H new ATOM 0 HH22 ARG A 68 9.447 -8.491 -5.551 1.00 2.91 H new ATOM 186 N PHE A 69 4.849 -1.282 -2.383 1.00 0.24 N ATOM 187 CA PHE A 69 5.308 0.038 -2.775 1.00 0.23 C ATOM 188 C PHE A 69 6.671 0.332 -2.198 1.00 0.26 C ATOM 189 O PHE A 69 7.030 -0.124 -1.112 1.00 0.46 O ATOM 190 CB PHE A 69 4.329 1.115 -2.321 1.00 0.29 C ATOM 191 CG PHE A 69 3.254 1.404 -3.327 1.00 0.32 C ATOM 192 CD1 PHE A 69 3.505 2.242 -4.402 1.00 0.43 C ATOM 193 CD2 PHE A 69 2.000 0.835 -3.204 1.00 0.40 C ATOM 194 CE1 PHE A 69 2.520 2.510 -5.333 1.00 0.53 C ATOM 195 CE2 PHE A 69 1.014 1.101 -4.133 1.00 0.48 C ATOM 196 CZ PHE A 69 1.275 1.936 -5.200 1.00 0.52 C ATOM 0 H PHE A 69 5.098 -1.538 -1.428 1.00 0.24 H new ATOM 0 HA PHE A 69 5.371 0.047 -3.863 1.00 0.23 H new ATOM 0 HB2 PHE A 69 3.866 0.804 -1.385 1.00 0.29 H new ATOM 0 HB3 PHE A 69 4.880 2.033 -2.115 1.00 0.29 H new ATOM 0 HD1 PHE A 69 4.481 2.690 -4.513 1.00 0.43 H new ATOM 0 HD2 PHE A 69 1.790 0.177 -2.374 1.00 0.40 H new ATOM 0 HE1 PHE A 69 2.726 3.169 -6.164 1.00 0.53 H new ATOM 0 HE2 PHE A 69 0.037 0.655 -4.024 1.00 0.48 H new ATOM 0 HZ PHE A 69 0.505 2.139 -5.929 1.00 0.52 H new ATOM 206 N VAL A 70 7.415 1.097 -2.965 1.00 0.25 N ATOM 207 CA VAL A 70 8.715 1.572 -2.591 1.00 0.31 C ATOM 208 C VAL A 70 8.602 2.602 -1.473 1.00 0.27 C ATOM 209 O VAL A 70 9.481 2.712 -0.620 1.00 0.33 O ATOM 210 CB VAL A 70 9.385 2.199 -3.828 1.00 0.42 C ATOM 211 CG1 VAL A 70 10.663 2.897 -3.452 1.00 0.55 C ATOM 212 CG2 VAL A 70 9.640 1.146 -4.897 1.00 0.71 C ATOM 0 H VAL A 70 7.119 1.411 -3.889 1.00 0.25 H new ATOM 0 HA VAL A 70 9.319 0.741 -2.226 1.00 0.31 H new ATOM 0 HB VAL A 70 8.703 2.943 -4.239 1.00 0.42 H new ATOM 0 HG11 VAL A 70 11.116 3.331 -4.343 1.00 0.55 H new ATOM 0 HG12 VAL A 70 10.448 3.687 -2.733 1.00 0.55 H new ATOM 0 HG13 VAL A 70 11.352 2.179 -3.007 1.00 0.55 H new ATOM 0 HG21 VAL A 70 10.114 1.612 -5.761 1.00 0.71 H new ATOM 0 HG22 VAL A 70 10.296 0.373 -4.497 1.00 0.71 H new ATOM 0 HG23 VAL A 70 8.693 0.698 -5.200 1.00 0.71 H new ATOM 222 N GLN A 71 7.510 3.357 -1.482 1.00 0.22 N ATOM 223 CA GLN A 71 7.290 4.374 -0.509 1.00 0.22 C ATOM 224 C GLN A 71 6.247 3.916 0.499 1.00 0.21 C ATOM 225 O GLN A 71 5.155 3.479 0.123 1.00 0.20 O ATOM 226 CB GLN A 71 6.801 5.597 -1.251 1.00 0.29 C ATOM 227 CG GLN A 71 7.737 6.035 -2.364 1.00 0.48 C ATOM 228 CD GLN A 71 8.727 7.107 -1.938 1.00 1.22 C ATOM 229 OE1 GLN A 71 9.151 7.928 -2.751 1.00 1.90 O ATOM 230 NE2 GLN A 71 9.099 7.118 -0.669 1.00 1.98 N ATOM 0 H GLN A 71 6.763 3.267 -2.171 1.00 0.22 H new ATOM 0 HA GLN A 71 8.206 4.595 0.039 1.00 0.22 H new ATOM 0 HB2 GLN A 71 5.818 5.389 -1.673 1.00 0.29 H new ATOM 0 HB3 GLN A 71 6.678 6.418 -0.544 1.00 0.29 H new ATOM 0 HG2 GLN A 71 8.287 5.167 -2.727 1.00 0.48 H new ATOM 0 HG3 GLN A 71 7.145 6.410 -3.199 1.00 0.48 H new ATOM 0 HE21 GLN A 71 8.727 6.422 -0.023 1.00 1.98 H new ATOM 0 HE22 GLN A 71 9.758 7.822 -0.337 1.00 1.98 H new ATOM 239 N SER A 72 6.586 4.032 1.774 1.00 0.28 N ATOM 240 CA SER A 72 5.685 3.670 2.854 1.00 0.34 C ATOM 241 C SER A 72 4.431 4.530 2.787 1.00 0.28 C ATOM 242 O SER A 72 3.318 4.060 3.037 1.00 0.33 O ATOM 243 CB SER A 72 6.393 3.863 4.193 1.00 0.46 C ATOM 244 OG SER A 72 7.674 3.252 4.176 1.00 1.52 O ATOM 0 H SER A 72 7.492 4.379 2.087 1.00 0.28 H new ATOM 0 HA SER A 72 5.396 2.624 2.755 1.00 0.34 H new ATOM 0 HB2 SER A 72 6.495 4.927 4.406 1.00 0.46 H new ATOM 0 HB3 SER A 72 5.791 3.434 4.994 1.00 0.46 H new ATOM 0 HG SER A 72 7.649 2.424 4.700 1.00 1.52 H new ATOM 250 N SER A 73 4.629 5.789 2.421 1.00 0.25 N ATOM 251 CA SER A 73 3.537 6.728 2.244 1.00 0.29 C ATOM 252 C SER A 73 2.581 6.247 1.152 1.00 0.24 C ATOM 253 O SER A 73 1.363 6.302 1.316 1.00 0.24 O ATOM 254 CB SER A 73 4.100 8.109 1.892 1.00 0.39 C ATOM 255 OG SER A 73 3.067 9.047 1.643 1.00 1.39 O ATOM 0 H SER A 73 5.551 6.185 2.239 1.00 0.25 H new ATOM 0 HA SER A 73 2.976 6.797 3.176 1.00 0.29 H new ATOM 0 HB2 SER A 73 4.727 8.466 2.709 1.00 0.39 H new ATOM 0 HB3 SER A 73 4.739 8.029 1.012 1.00 0.39 H new ATOM 0 HG SER A 73 3.461 9.917 1.423 1.00 1.39 H new ATOM 261 N GLN A 74 3.136 5.733 0.059 1.00 0.21 N ATOM 262 CA GLN A 74 2.345 5.352 -1.096 1.00 0.22 C ATOM 263 C GLN A 74 1.629 4.049 -0.815 1.00 0.17 C ATOM 264 O GLN A 74 0.536 3.816 -1.313 1.00 0.16 O ATOM 265 CB GLN A 74 3.226 5.206 -2.342 1.00 0.26 C ATOM 266 CG GLN A 74 3.369 6.469 -3.194 1.00 0.95 C ATOM 267 CD GLN A 74 4.122 7.614 -2.524 1.00 1.40 C ATOM 268 OE1 GLN A 74 4.078 7.796 -1.311 1.00 2.23 O ATOM 269 NE2 GLN A 74 4.827 8.397 -3.322 1.00 1.85 N ATOM 0 H GLN A 74 4.138 5.572 -0.047 1.00 0.21 H new ATOM 0 HA GLN A 74 1.613 6.137 -1.287 1.00 0.22 H new ATOM 0 HB2 GLN A 74 4.219 4.885 -2.029 1.00 0.26 H new ATOM 0 HB3 GLN A 74 2.816 4.412 -2.966 1.00 0.26 H new ATOM 0 HG2 GLN A 74 3.882 6.209 -4.120 1.00 0.95 H new ATOM 0 HG3 GLN A 74 2.374 6.819 -3.468 1.00 0.95 H new ATOM 0 HE21 GLN A 74 4.843 8.220 -4.326 1.00 1.85 H new ATOM 0 HE22 GLN A 74 5.355 9.179 -2.934 1.00 1.85 H new ATOM 278 N LEU A 75 2.252 3.213 0.003 1.00 0.19 N ATOM 279 CA LEU A 75 1.658 1.953 0.394 1.00 0.22 C ATOM 280 C LEU A 75 0.475 2.230 1.315 1.00 0.18 C ATOM 281 O LEU A 75 -0.586 1.618 1.186 1.00 0.20 O ATOM 282 CB LEU A 75 2.717 1.072 1.083 1.00 0.36 C ATOM 283 CG LEU A 75 2.435 -0.435 1.109 1.00 0.75 C ATOM 284 CD1 LEU A 75 1.205 -0.739 1.924 1.00 0.54 C ATOM 285 CD2 LEU A 75 2.270 -0.975 -0.297 1.00 1.87 C ATOM 0 H LEU A 75 3.172 3.390 0.407 1.00 0.19 H new ATOM 0 HA LEU A 75 1.297 1.414 -0.482 1.00 0.22 H new ATOM 0 HB2 LEU A 75 3.673 1.233 0.584 1.00 0.36 H new ATOM 0 HB3 LEU A 75 2.832 1.416 2.111 1.00 0.36 H new ATOM 0 HG LEU A 75 3.290 -0.925 1.575 1.00 0.75 H new ATOM 0 HD11 LEU A 75 1.027 -1.814 1.927 1.00 0.54 H new ATOM 0 HD12 LEU A 75 1.352 -0.393 2.947 1.00 0.54 H new ATOM 0 HD13 LEU A 75 0.345 -0.230 1.489 1.00 0.54 H new ATOM 0 HD21 LEU A 75 2.071 -2.046 -0.254 1.00 1.87 H new ATOM 0 HD22 LEU A 75 1.437 -0.470 -0.785 1.00 1.87 H new ATOM 0 HD23 LEU A 75 3.184 -0.798 -0.864 1.00 1.87 H new ATOM 297 N ALA A 76 0.650 3.171 2.229 1.00 0.21 N ATOM 298 CA ALA A 76 -0.441 3.579 3.095 1.00 0.23 C ATOM 299 C ALA A 76 -1.501 4.289 2.284 1.00 0.15 C ATOM 300 O ALA A 76 -2.688 4.108 2.527 1.00 0.19 O ATOM 301 CB ALA A 76 0.059 4.464 4.227 1.00 0.34 C ATOM 0 H ALA A 76 1.530 3.662 2.389 1.00 0.21 H new ATOM 0 HA ALA A 76 -0.879 2.688 3.545 1.00 0.23 H new ATOM 0 HB1 ALA A 76 -0.780 4.754 4.860 1.00 0.34 H new ATOM 0 HB2 ALA A 76 0.789 3.916 4.822 1.00 0.34 H new ATOM 0 HB3 ALA A 76 0.526 5.357 3.812 1.00 0.34 H new ATOM 307 N ASN A 77 -1.071 5.074 1.300 1.00 0.14 N ATOM 308 CA ASN A 77 -2.013 5.710 0.383 1.00 0.16 C ATOM 309 C ASN A 77 -2.794 4.631 -0.365 1.00 0.15 C ATOM 310 O ASN A 77 -4.012 4.718 -0.538 1.00 0.21 O ATOM 311 CB ASN A 77 -1.265 6.616 -0.602 1.00 0.23 C ATOM 312 CG ASN A 77 -2.187 7.320 -1.579 1.00 0.57 C ATOM 313 OD1 ASN A 77 -3.347 7.588 -1.280 1.00 1.32 O ATOM 314 ND2 ASN A 77 -1.667 7.635 -2.756 1.00 1.33 N ATOM 0 H ASN A 77 -0.089 5.283 1.118 1.00 0.14 H new ATOM 0 HA ASN A 77 -2.710 6.328 0.949 1.00 0.16 H new ATOM 0 HB2 ASN A 77 -0.700 7.362 -0.043 1.00 0.23 H new ATOM 0 HB3 ASN A 77 -0.542 6.019 -1.159 1.00 0.23 H new ATOM 0 HD21 ASN A 77 -2.235 8.118 -3.452 1.00 1.33 H new ATOM 0 HD22 ASN A 77 -0.698 7.395 -2.966 1.00 1.33 H new ATOM 321 N HIS A 78 -2.070 3.597 -0.767 1.00 0.13 N ATOM 322 CA HIS A 78 -2.632 2.441 -1.441 1.00 0.15 C ATOM 323 C HIS A 78 -3.722 1.788 -0.592 1.00 0.15 C ATOM 324 O HIS A 78 -4.852 1.591 -1.045 1.00 0.22 O ATOM 325 CB HIS A 78 -1.497 1.449 -1.712 1.00 0.20 C ATOM 326 CG HIS A 78 -1.907 0.200 -2.412 1.00 0.26 C ATOM 327 ND1 HIS A 78 -1.898 0.051 -3.777 1.00 0.41 N ATOM 328 CD2 HIS A 78 -2.292 -0.991 -1.904 1.00 0.28 C ATOM 329 CE1 HIS A 78 -2.264 -1.199 -4.056 1.00 0.46 C ATOM 330 NE2 HIS A 78 -2.517 -1.881 -2.947 1.00 0.38 N ATOM 0 H HIS A 78 -1.061 3.539 -0.631 1.00 0.13 H new ATOM 0 HA HIS A 78 -3.094 2.751 -2.379 1.00 0.15 H new ATOM 0 HB2 HIS A 78 -0.733 1.948 -2.308 1.00 0.20 H new ATOM 0 HB3 HIS A 78 -1.035 1.180 -0.762 1.00 0.20 H new ATOM 0 HD1 HIS A 78 -1.654 0.771 -4.457 1.00 0.41 H new ATOM 0 HD2 HIS A 78 -2.407 -1.216 -0.854 1.00 0.28 H new ATOM 0 HE1 HIS A 78 -2.344 -1.604 -5.054 1.00 0.46 H new ATOM 338 N ILE A 79 -3.382 1.469 0.647 1.00 0.18 N ATOM 339 CA ILE A 79 -4.291 0.770 1.536 1.00 0.26 C ATOM 340 C ILE A 79 -5.374 1.700 2.094 1.00 0.27 C ATOM 341 O ILE A 79 -6.444 1.239 2.493 1.00 0.34 O ATOM 342 CB ILE A 79 -3.501 0.074 2.654 1.00 0.48 C ATOM 343 CG1 ILE A 79 -2.630 -1.003 2.017 1.00 0.68 C ATOM 344 CG2 ILE A 79 -4.423 -0.527 3.698 1.00 0.49 C ATOM 345 CD1 ILE A 79 -1.777 -1.764 2.992 1.00 0.70 C ATOM 0 H ILE A 79 -2.475 1.686 1.060 1.00 0.18 H new ATOM 0 HA ILE A 79 -4.813 0.006 0.960 1.00 0.26 H new ATOM 0 HB ILE A 79 -2.880 0.806 3.170 1.00 0.48 H new ATOM 0 HG12 ILE A 79 -3.272 -1.707 1.487 1.00 0.68 H new ATOM 0 HG13 ILE A 79 -1.984 -0.538 1.272 1.00 0.68 H new ATOM 0 HG21 ILE A 79 -3.829 -1.011 4.473 1.00 0.49 H new ATOM 0 HG22 ILE A 79 -5.029 0.261 4.145 1.00 0.49 H new ATOM 0 HG23 ILE A 79 -5.074 -1.263 3.227 1.00 0.49 H new ATOM 0 HD11 ILE A 79 -1.190 -2.510 2.457 1.00 0.70 H new ATOM 0 HD12 ILE A 79 -1.107 -1.074 3.505 1.00 0.70 H new ATOM 0 HD13 ILE A 79 -2.415 -2.261 3.723 1.00 0.70 H new ATOM 357 N ARG A 80 -5.113 3.005 2.111 1.00 0.28 N ATOM 358 CA ARG A 80 -6.147 3.979 2.393 1.00 0.38 C ATOM 359 C ARG A 80 -7.317 3.832 1.418 1.00 0.43 C ATOM 360 O ARG A 80 -8.461 4.119 1.758 1.00 0.58 O ATOM 361 CB ARG A 80 -5.548 5.370 2.301 1.00 0.47 C ATOM 362 CG ARG A 80 -4.924 5.858 3.595 1.00 0.74 C ATOM 363 CD ARG A 80 -5.811 6.866 4.302 1.00 1.32 C ATOM 364 NE ARG A 80 -7.091 6.301 4.741 1.00 2.27 N ATOM 365 CZ ARG A 80 -8.063 7.023 5.314 1.00 3.19 C ATOM 366 NH1 ARG A 80 -7.898 8.327 5.506 1.00 3.47 N ATOM 367 NH2 ARG A 80 -9.202 6.447 5.689 1.00 4.21 N ATOM 0 H ARG A 80 -4.192 3.406 1.932 1.00 0.28 H new ATOM 0 HA ARG A 80 -6.534 3.812 3.398 1.00 0.38 H new ATOM 0 HB2 ARG A 80 -4.790 5.377 1.518 1.00 0.47 H new ATOM 0 HB3 ARG A 80 -6.326 6.071 1.998 1.00 0.47 H new ATOM 0 HG2 ARG A 80 -4.742 5.009 4.254 1.00 0.74 H new ATOM 0 HG3 ARG A 80 -3.955 6.311 3.384 1.00 0.74 H new ATOM 0 HD2 ARG A 80 -5.281 7.263 5.167 1.00 1.32 H new ATOM 0 HD3 ARG A 80 -6.002 7.705 3.633 1.00 1.32 H new ATOM 0 HE ARG A 80 -7.250 5.303 4.602 1.00 2.27 H new ATOM 0 HH11 ARG A 80 -7.031 8.779 5.217 1.00 3.47 H new ATOM 0 HH12 ARG A 80 -8.639 8.876 5.942 1.00 3.47 H new ATOM 0 HH21 ARG A 80 -9.341 5.447 5.541 1.00 4.21 H new ATOM 0 HH22 ARG A 80 -9.936 7.005 6.125 1.00 4.21 H new ATOM 381 N HIS A 81 -7.022 3.351 0.213 1.00 0.41 N ATOM 382 CA HIS A 81 -8.050 3.123 -0.799 1.00 0.53 C ATOM 383 C HIS A 81 -8.743 1.778 -0.586 1.00 0.51 C ATOM 384 O HIS A 81 -9.656 1.411 -1.326 1.00 0.64 O ATOM 385 CB HIS A 81 -7.447 3.185 -2.205 1.00 0.65 C ATOM 386 CG HIS A 81 -7.125 4.574 -2.660 1.00 1.29 C ATOM 387 ND1 HIS A 81 -5.959 5.230 -2.336 1.00 2.21 N ATOM 388 CD2 HIS A 81 -7.826 5.428 -3.438 1.00 1.98 C ATOM 389 CE1 HIS A 81 -5.958 6.424 -2.895 1.00 2.90 C ATOM 390 NE2 HIS A 81 -7.080 6.569 -3.573 1.00 2.72 N ATOM 0 H HIS A 81 -6.077 3.111 -0.087 1.00 0.41 H new ATOM 0 HA HIS A 81 -8.794 3.913 -0.700 1.00 0.53 H new ATOM 0 HB2 HIS A 81 -6.538 2.585 -2.228 1.00 0.65 H new ATOM 0 HB3 HIS A 81 -8.145 2.734 -2.910 1.00 0.65 H new ATOM 0 HD1 HIS A 81 -5.212 4.851 -1.754 1.00 2.21 H new ATOM 0 HD2 HIS A 81 -8.797 5.245 -3.874 1.00 1.98 H new ATOM 0 HE1 HIS A 81 -5.171 7.159 -2.812 1.00 2.90 H new ATOM 399 N HIS A 82 -8.293 1.042 0.420 1.00 0.45 N ATOM 400 CA HIS A 82 -8.926 -0.215 0.802 1.00 0.51 C ATOM 401 C HIS A 82 -9.726 -0.025 2.077 1.00 0.76 C ATOM 402 O HIS A 82 -10.338 -0.965 2.585 1.00 0.92 O ATOM 403 CB HIS A 82 -7.884 -1.306 1.048 1.00 0.46 C ATOM 404 CG HIS A 82 -7.313 -1.934 -0.184 1.00 0.37 C ATOM 405 ND1 HIS A 82 -7.744 -3.132 -0.707 1.00 0.71 N ATOM 406 CD2 HIS A 82 -6.268 -1.549 -0.944 1.00 0.71 C ATOM 407 CE1 HIS A 82 -6.951 -3.434 -1.744 1.00 0.51 C ATOM 408 NE2 HIS A 82 -6.035 -2.505 -1.926 1.00 0.61 N ATOM 0 H HIS A 82 -7.486 1.295 0.991 1.00 0.45 H new ATOM 0 HA HIS A 82 -9.578 -0.518 -0.017 1.00 0.51 H new ATOM 0 HB2 HIS A 82 -7.067 -0.881 1.631 1.00 0.46 H new ATOM 0 HB3 HIS A 82 -8.337 -2.088 1.658 1.00 0.46 H new ATOM 0 HD1 HIS A 82 -8.527 -3.690 -0.366 1.00 0.71 H new ATOM 0 HD2 HIS A 82 -5.701 -0.640 -0.811 1.00 0.71 H new ATOM 0 HE1 HIS A 82 -7.050 -4.322 -2.351 1.00 0.51 H new ATOM 416 N ASP A 83 -9.696 1.188 2.600 1.00 1.24 N ATOM 417 CA ASP A 83 -10.354 1.490 3.856 1.00 1.60 C ATOM 418 C ASP A 83 -11.822 1.787 3.616 1.00 1.90 C ATOM 419 O ASP A 83 -12.137 2.905 3.156 1.00 2.37 O ATOM 420 CB ASP A 83 -9.672 2.669 4.551 1.00 2.37 C ATOM 421 CG ASP A 83 -10.299 2.988 5.889 1.00 2.92 C ATOM 422 OD1 ASP A 83 -10.293 2.112 6.777 1.00 3.43 O ATOM 423 OD2 ASP A 83 -10.786 4.122 6.066 1.00 3.31 O ATOM 424 OXT ASP A 83 -12.653 0.888 3.856 1.00 2.40 O ATOM 0 H ASP A 83 -9.221 1.982 2.171 1.00 1.24 H new ATOM 0 HA ASP A 83 -10.276 0.621 4.509 1.00 1.60 H new ATOM 0 HB2 ASP A 83 -8.615 2.442 4.692 1.00 2.37 H new ATOM 0 HB3 ASP A 83 -9.726 3.548 3.908 1.00 2.37 H new TER 429 ASP A 83 HETATM 430 ZN ZN A 101 -4.132 -3.032 -2.276 1.00 0.41 ZN