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=1.2,f=0.34) USER MOD Set 1.2: A 81 HIS : no HE2:sc= 1.23 K(o=1.2,f=-5.6!) USER MOD Set 2.1: A 60 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 72 SER OG : rot -77:sc= 0.0637 USER MOD Single : A 58 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0446) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 GLN : amide:sc= 0 K(o=0,f=-2.5!) USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 74 GLN : amide:sc= -0.202 X(o=-0.2,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 58 12.144 -3.005 -0.060 1.00 2.44 N ATOM 2 CA LYS A 58 11.065 -2.399 0.751 1.00 2.05 C ATOM 3 C LYS A 58 9.999 -3.435 1.085 1.00 1.48 C ATOM 4 O LYS A 58 9.369 -4.001 0.192 1.00 1.62 O ATOM 5 CB LYS A 58 10.434 -1.220 0.004 1.00 2.53 C ATOM 6 CG LYS A 58 11.366 -0.031 -0.164 1.00 3.35 C ATOM 7 CD LYS A 58 11.748 0.566 1.181 1.00 3.98 C ATOM 8 CE LYS A 58 12.606 1.812 1.026 1.00 4.80 C ATOM 9 NZ LYS A 58 13.915 1.524 0.376 1.00 5.35 N ATOM 0 HA LYS A 58 11.501 -2.035 1.681 1.00 2.05 H new ATOM 0 HB2 LYS A 58 10.109 -1.557 -0.980 1.00 2.53 H new ATOM 0 HB3 LYS A 58 9.542 -0.897 0.541 1.00 2.53 H new ATOM 0 HG2 LYS A 58 12.266 -0.344 -0.694 1.00 3.35 H new ATOM 0 HG3 LYS A 58 10.882 0.729 -0.777 1.00 3.35 H new ATOM 0 HD2 LYS A 58 10.844 0.815 1.738 1.00 3.98 H new ATOM 0 HD3 LYS A 58 12.289 -0.177 1.767 1.00 3.98 H new ATOM 0 HE2 LYS A 58 12.065 2.551 0.435 1.00 4.80 H new ATOM 0 HE3 LYS A 58 12.780 2.254 2.007 1.00 4.80 H new ATOM 0 HZ1 LYS A 58 14.510 2.377 0.400 1.00 5.35 H new ATOM 0 HZ2 LYS A 58 14.394 0.754 0.885 1.00 5.35 H new ATOM 0 HZ3 LYS A 58 13.757 1.240 -0.612 1.00 5.35 H new ATOM 23 N PRO A 59 9.771 -3.687 2.386 1.00 1.15 N ATOM 24 CA PRO A 59 8.820 -4.689 2.853 1.00 1.02 C ATOM 25 C PRO A 59 7.399 -4.144 2.948 1.00 0.77 C ATOM 26 O PRO A 59 6.553 -4.696 3.652 1.00 1.03 O ATOM 27 CB PRO A 59 9.336 -5.049 4.254 1.00 1.43 C ATOM 28 CG PRO A 59 10.457 -4.098 4.558 1.00 1.62 C ATOM 29 CD PRO A 59 10.419 -3.019 3.512 1.00 1.49 C ATOM 0 HA PRO A 59 8.761 -5.536 2.169 1.00 1.02 H new ATOM 0 HB2 PRO A 59 8.541 -4.959 4.994 1.00 1.43 H new ATOM 0 HB3 PRO A 59 9.685 -6.081 4.285 1.00 1.43 H new ATOM 0 HG2 PRO A 59 10.341 -3.672 5.555 1.00 1.62 H new ATOM 0 HG3 PRO A 59 11.416 -4.616 4.542 1.00 1.62 H new ATOM 0 HD2 PRO A 59 9.853 -2.150 3.847 1.00 1.49 H new ATOM 0 HD3 PRO A 59 11.419 -2.669 3.255 1.00 1.49 H new ATOM 37 N TYR A 60 7.149 -3.057 2.239 1.00 0.55 N ATOM 38 CA TYR A 60 5.853 -2.406 2.265 1.00 0.38 C ATOM 39 C TYR A 60 4.900 -3.043 1.265 1.00 0.31 C ATOM 40 O TYR A 60 4.837 -2.652 0.098 1.00 0.36 O ATOM 41 CB TYR A 60 6.006 -0.916 1.987 1.00 0.57 C ATOM 42 CG TYR A 60 6.391 -0.115 3.208 1.00 0.78 C ATOM 43 CD1 TYR A 60 7.655 -0.226 3.779 1.00 1.01 C ATOM 44 CD2 TYR A 60 5.483 0.755 3.788 1.00 0.90 C ATOM 45 CE1 TYR A 60 7.996 0.514 4.896 1.00 1.21 C ATOM 46 CE2 TYR A 60 5.815 1.494 4.903 1.00 1.14 C ATOM 47 CZ TYR A 60 7.070 1.372 5.455 1.00 1.25 C ATOM 48 OH TYR A 60 7.401 2.120 6.563 1.00 1.48 O ATOM 0 H TYR A 60 7.834 -2.604 1.634 1.00 0.55 H new ATOM 0 HA TYR A 60 5.427 -2.534 3.260 1.00 0.38 H new ATOM 0 HB2 TYR A 60 6.762 -0.774 1.215 1.00 0.57 H new ATOM 0 HB3 TYR A 60 5.068 -0.530 1.589 1.00 0.57 H new ATOM 0 HD1 TYR A 60 8.379 -0.899 3.344 1.00 1.01 H new ATOM 0 HD2 TYR A 60 4.497 0.856 3.359 1.00 0.90 H new ATOM 0 HE1 TYR A 60 8.981 0.421 5.329 1.00 1.21 H new ATOM 0 HE2 TYR A 60 5.093 2.166 5.342 1.00 1.14 H new ATOM 0 HH TYR A 60 6.635 2.671 6.826 1.00 1.48 H new ATOM 58 N VAL A 61 4.170 -4.037 1.736 1.00 0.28 N ATOM 59 CA VAL A 61 3.212 -4.744 0.919 1.00 0.24 C ATOM 60 C VAL A 61 1.813 -4.574 1.478 1.00 0.23 C ATOM 61 O VAL A 61 1.606 -4.639 2.690 1.00 0.32 O ATOM 62 CB VAL A 61 3.541 -6.247 0.858 1.00 0.31 C ATOM 63 CG1 VAL A 61 2.532 -6.994 0.001 1.00 0.91 C ATOM 64 CG2 VAL A 61 4.944 -6.451 0.333 1.00 1.04 C ATOM 0 H VAL A 61 4.228 -4.374 2.697 1.00 0.28 H new ATOM 0 HA VAL A 61 3.263 -4.324 -0.085 1.00 0.24 H new ATOM 0 HB VAL A 61 3.482 -6.652 1.868 1.00 0.31 H new ATOM 0 HG11 VAL A 61 2.789 -8.053 -0.024 1.00 0.91 H new ATOM 0 HG12 VAL A 61 1.535 -6.873 0.424 1.00 0.91 H new ATOM 0 HG13 VAL A 61 2.548 -6.593 -1.012 1.00 0.91 H new ATOM 0 HG21 VAL A 61 5.166 -7.517 0.294 1.00 1.04 H new ATOM 0 HG22 VAL A 61 5.023 -6.027 -0.668 1.00 1.04 H new ATOM 0 HG23 VAL A 61 5.655 -5.956 0.994 1.00 1.04 H new ATOM 74 N CYS A 62 0.861 -4.340 0.600 1.00 0.19 N ATOM 75 CA CYS A 62 -0.534 -4.374 0.989 1.00 0.24 C ATOM 76 C CYS A 62 -0.932 -5.822 1.170 1.00 0.27 C ATOM 77 O CYS A 62 -1.292 -6.485 0.206 1.00 0.26 O ATOM 78 CB CYS A 62 -1.430 -3.733 -0.074 1.00 0.23 C ATOM 79 SG CYS A 62 -3.192 -3.809 0.288 1.00 0.38 S ATOM 0 H CYS A 62 1.025 -4.125 -0.383 1.00 0.19 H new ATOM 0 HA CYS A 62 -0.660 -3.810 1.913 1.00 0.24 H new ATOM 0 HB2 CYS A 62 -1.141 -2.689 -0.192 1.00 0.23 H new ATOM 0 HB3 CYS A 62 -1.247 -4.225 -1.029 1.00 0.23 H new ATOM 84 N GLU A 63 -0.852 -6.318 2.394 1.00 0.42 N ATOM 85 CA GLU A 63 -1.188 -7.708 2.671 1.00 0.54 C ATOM 86 C GLU A 63 -2.667 -7.952 2.372 1.00 0.46 C ATOM 87 O GLU A 63 -3.122 -9.091 2.286 1.00 0.50 O ATOM 88 CB GLU A 63 -0.865 -8.044 4.126 1.00 0.80 C ATOM 89 CG GLU A 63 -0.849 -9.533 4.422 1.00 1.71 C ATOM 90 CD GLU A 63 -0.621 -9.825 5.888 1.00 2.18 C ATOM 91 OE1 GLU A 63 0.543 -9.772 6.338 1.00 2.53 O ATOM 92 OE2 GLU A 63 -1.612 -10.101 6.600 1.00 2.79 O ATOM 0 H GLU A 63 -0.558 -5.782 3.211 1.00 0.42 H new ATOM 0 HA GLU A 63 -0.593 -8.358 2.030 1.00 0.54 H new ATOM 0 HB2 GLU A 63 0.108 -7.622 4.379 1.00 0.80 H new ATOM 0 HB3 GLU A 63 -1.599 -7.562 4.772 1.00 0.80 H new ATOM 0 HG2 GLU A 63 -1.796 -9.973 4.109 1.00 1.71 H new ATOM 0 HG3 GLU A 63 -0.066 -10.010 3.833 1.00 1.71 H new ATOM 99 N ARG A 64 -3.404 -6.858 2.219 1.00 0.40 N ATOM 100 CA ARG A 64 -4.795 -6.905 1.830 1.00 0.39 C ATOM 101 C ARG A 64 -4.967 -7.396 0.388 1.00 0.32 C ATOM 102 O ARG A 64 -5.703 -8.358 0.157 1.00 0.45 O ATOM 103 CB ARG A 64 -5.421 -5.524 2.007 1.00 0.50 C ATOM 104 CG ARG A 64 -5.231 -4.971 3.406 1.00 0.63 C ATOM 105 CD ARG A 64 -5.848 -3.592 3.567 1.00 0.82 C ATOM 106 NE ARG A 64 -7.282 -3.586 3.284 1.00 1.53 N ATOM 107 CZ ARG A 64 -8.169 -2.849 3.948 1.00 1.79 C ATOM 108 NH1 ARG A 64 -7.782 -2.106 4.977 1.00 1.41 N ATOM 109 NH2 ARG A 64 -9.443 -2.867 3.583 1.00 2.77 N ATOM 0 H ARG A 64 -3.046 -5.914 2.363 1.00 0.40 H new ATOM 0 HA ARG A 64 -5.306 -7.621 2.474 1.00 0.39 H new ATOM 0 HB2 ARG A 64 -4.982 -4.835 1.286 1.00 0.50 H new ATOM 0 HB3 ARG A 64 -6.487 -5.581 1.785 1.00 0.50 H new ATOM 0 HG2 ARG A 64 -5.678 -5.654 4.128 1.00 0.63 H new ATOM 0 HG3 ARG A 64 -4.166 -4.919 3.633 1.00 0.63 H new ATOM 0 HD2 ARG A 64 -5.680 -3.238 4.584 1.00 0.82 H new ATOM 0 HD3 ARG A 64 -5.346 -2.892 2.899 1.00 0.82 H new ATOM 0 HE ARG A 64 -7.624 -4.183 2.531 1.00 1.53 H new ATOM 0 HH11 ARG A 64 -6.802 -2.099 5.261 1.00 1.41 H new ATOM 0 HH12 ARG A 64 -8.464 -1.542 5.484 1.00 1.41 H new ATOM 0 HH21 ARG A 64 -9.740 -3.444 2.796 1.00 2.77 H new ATOM 0 HH22 ARG A 64 -10.126 -2.304 4.089 1.00 2.77 H new ATOM 123 N CYS A 65 -4.295 -6.768 -0.593 1.00 0.22 N ATOM 124 CA CYS A 65 -4.514 -7.190 -1.984 1.00 0.22 C ATOM 125 C CYS A 65 -3.227 -7.661 -2.673 1.00 0.19 C ATOM 126 O CYS A 65 -3.240 -8.008 -3.852 1.00 0.34 O ATOM 127 CB CYS A 65 -5.193 -6.084 -2.801 1.00 0.30 C ATOM 128 SG CYS A 65 -4.144 -4.665 -3.170 1.00 0.37 S ATOM 0 H CYS A 65 -3.630 -6.006 -0.460 1.00 0.22 H new ATOM 0 HA CYS A 65 -5.183 -8.050 -1.940 1.00 0.22 H new ATOM 0 HB2 CYS A 65 -5.547 -6.510 -3.740 1.00 0.30 H new ATOM 0 HB3 CYS A 65 -6.072 -5.737 -2.257 1.00 0.30 H new ATOM 133 N GLY A 66 -2.121 -7.666 -1.944 1.00 0.14 N ATOM 134 CA GLY A 66 -0.885 -8.229 -2.465 1.00 0.19 C ATOM 135 C GLY A 66 -0.086 -7.273 -3.339 1.00 0.22 C ATOM 136 O GLY A 66 0.845 -7.693 -4.025 1.00 0.43 O ATOM 0 H GLY A 66 -2.054 -7.290 -0.998 1.00 0.14 H new ATOM 0 HA2 GLY A 66 -0.262 -8.546 -1.629 1.00 0.19 H new ATOM 0 HA3 GLY A 66 -1.121 -9.122 -3.044 1.00 0.19 H new ATOM 140 N LYS A 67 -0.442 -5.994 -3.342 1.00 0.18 N ATOM 141 CA LYS A 67 0.309 -5.018 -4.119 1.00 0.22 C ATOM 142 C LYS A 67 1.343 -4.309 -3.262 1.00 0.21 C ATOM 143 O LYS A 67 1.060 -3.894 -2.137 1.00 0.28 O ATOM 144 CB LYS A 67 -0.616 -4.002 -4.778 1.00 0.30 C ATOM 145 CG LYS A 67 -1.499 -4.603 -5.853 1.00 0.42 C ATOM 146 CD LYS A 67 -0.702 -5.494 -6.792 1.00 1.31 C ATOM 147 CE LYS A 67 -1.557 -6.024 -7.932 1.00 1.76 C ATOM 148 NZ LYS A 67 -0.791 -6.949 -8.810 1.00 2.07 N ATOM 0 H LYS A 67 -1.234 -5.613 -2.823 1.00 0.18 H new ATOM 0 HA LYS A 67 0.831 -5.565 -4.904 1.00 0.22 H new ATOM 0 HB2 LYS A 67 -1.245 -3.545 -4.014 1.00 0.30 H new ATOM 0 HB3 LYS A 67 -0.015 -3.204 -5.215 1.00 0.30 H new ATOM 0 HG2 LYS A 67 -2.297 -5.183 -5.389 1.00 0.42 H new ATOM 0 HG3 LYS A 67 -1.975 -3.805 -6.423 1.00 0.42 H new ATOM 0 HD2 LYS A 67 0.139 -4.932 -7.199 1.00 1.31 H new ATOM 0 HD3 LYS A 67 -0.285 -6.331 -6.232 1.00 1.31 H new ATOM 0 HE2 LYS A 67 -2.425 -6.543 -7.525 1.00 1.76 H new ATOM 0 HE3 LYS A 67 -1.933 -5.189 -8.523 1.00 1.76 H new ATOM 0 HZ1 LYS A 67 -1.406 -7.290 -9.576 1.00 2.07 H new ATOM 0 HZ2 LYS A 67 0.023 -6.446 -9.218 1.00 2.07 H new ATOM 0 HZ3 LYS A 67 -0.453 -7.758 -8.251 1.00 2.07 H new ATOM 162 N ARG A 68 2.546 -4.197 -3.796 1.00 0.30 N ATOM 163 CA ARG A 68 3.654 -3.601 -3.087 1.00 0.34 C ATOM 164 C ARG A 68 3.875 -2.145 -3.443 1.00 0.26 C ATOM 165 O ARG A 68 3.484 -1.677 -4.514 1.00 0.31 O ATOM 166 CB ARG A 68 4.908 -4.388 -3.396 1.00 0.56 C ATOM 167 CG ARG A 68 4.791 -5.810 -2.943 1.00 0.83 C ATOM 168 CD ARG A 68 6.079 -6.576 -3.141 1.00 0.81 C ATOM 169 NE ARG A 68 6.452 -6.690 -4.548 1.00 1.47 N ATOM 170 CZ ARG A 68 6.468 -7.839 -5.220 1.00 2.02 C ATOM 171 NH1 ARG A 68 6.105 -8.965 -4.620 1.00 2.22 N ATOM 172 NH2 ARG A 68 6.853 -7.858 -6.491 1.00 2.91 N ATOM 0 H ARG A 68 2.778 -4.519 -4.736 1.00 0.30 H new ATOM 0 HA ARG A 68 3.416 -3.633 -2.024 1.00 0.34 H new ATOM 0 HB2 ARG A 68 5.100 -4.362 -4.469 1.00 0.56 H new ATOM 0 HB3 ARG A 68 5.762 -3.919 -2.908 1.00 0.56 H new ATOM 0 HG2 ARG A 68 4.514 -5.833 -1.889 1.00 0.83 H new ATOM 0 HG3 ARG A 68 3.989 -6.301 -3.494 1.00 0.83 H new ATOM 0 HD2 ARG A 68 6.881 -6.079 -2.595 1.00 0.81 H new ATOM 0 HD3 ARG A 68 5.974 -7.574 -2.715 1.00 0.81 H new ATOM 0 HE ARG A 68 6.716 -5.839 -5.045 1.00 1.47 H new ATOM 0 HH11 ARG A 68 5.813 -8.951 -3.643 1.00 2.22 H new ATOM 0 HH12 ARG A 68 6.118 -9.845 -5.136 1.00 2.22 H new ATOM 0 HH21 ARG A 68 7.136 -6.993 -6.951 1.00 2.91 H new ATOM 0 HH22 ARG A 68 6.866 -8.738 -7.007 1.00 2.91 H new ATOM 186 N PHE A 69 4.528 -1.454 -2.528 1.00 0.24 N ATOM 187 CA PHE A 69 4.907 -0.060 -2.699 1.00 0.23 C ATOM 188 C PHE A 69 6.242 0.189 -2.046 1.00 0.26 C ATOM 189 O PHE A 69 6.530 -0.296 -0.953 1.00 0.46 O ATOM 190 CB PHE A 69 3.854 0.888 -2.131 1.00 0.29 C ATOM 191 CG PHE A 69 2.808 1.281 -3.135 1.00 0.32 C ATOM 192 CD1 PHE A 69 1.663 0.516 -3.291 1.00 0.40 C ATOM 193 CD2 PHE A 69 2.956 2.419 -3.909 1.00 0.43 C ATOM 194 CE1 PHE A 69 0.690 0.876 -4.205 1.00 0.48 C ATOM 195 CE2 PHE A 69 1.985 2.785 -4.821 1.00 0.53 C ATOM 196 CZ PHE A 69 0.894 2.003 -5.017 1.00 0.52 C ATOM 0 H PHE A 69 4.815 -1.848 -1.632 1.00 0.24 H new ATOM 0 HA PHE A 69 4.982 0.139 -3.768 1.00 0.23 H new ATOM 0 HB2 PHE A 69 3.369 0.413 -1.278 1.00 0.29 H new ATOM 0 HB3 PHE A 69 4.346 1.786 -1.758 1.00 0.29 H new ATOM 0 HD1 PHE A 69 1.529 -0.372 -2.691 1.00 0.40 H new ATOM 0 HD2 PHE A 69 3.841 3.028 -3.799 1.00 0.43 H new ATOM 0 HE1 PHE A 69 -0.217 0.297 -4.293 1.00 0.48 H new ATOM 0 HE2 PHE A 69 2.095 3.701 -5.382 1.00 0.53 H new ATOM 0 HZ PHE A 69 0.185 2.246 -5.795 1.00 0.52 H new ATOM 206 N VAL A 70 7.053 0.939 -2.745 1.00 0.25 N ATOM 207 CA VAL A 70 8.395 1.221 -2.338 1.00 0.31 C ATOM 208 C VAL A 70 8.429 2.362 -1.327 1.00 0.27 C ATOM 209 O VAL A 70 9.291 2.403 -0.445 1.00 0.33 O ATOM 210 CB VAL A 70 9.235 1.574 -3.578 1.00 0.42 C ATOM 211 CG1 VAL A 70 10.595 2.069 -3.181 1.00 0.55 C ATOM 212 CG2 VAL A 70 9.352 0.373 -4.503 1.00 0.71 C ATOM 0 H VAL A 70 6.790 1.376 -3.628 1.00 0.25 H new ATOM 0 HA VAL A 70 8.813 0.338 -1.855 1.00 0.31 H new ATOM 0 HB VAL A 70 8.727 2.375 -4.115 1.00 0.42 H new ATOM 0 HG11 VAL A 70 11.169 2.312 -4.075 1.00 0.55 H new ATOM 0 HG12 VAL A 70 10.491 2.961 -2.563 1.00 0.55 H new ATOM 0 HG13 VAL A 70 11.114 1.294 -2.616 1.00 0.55 H new ATOM 0 HG21 VAL A 70 9.949 0.642 -5.374 1.00 0.71 H new ATOM 0 HG22 VAL A 70 9.833 -0.449 -3.973 1.00 0.71 H new ATOM 0 HG23 VAL A 70 8.358 0.064 -4.826 1.00 0.71 H new ATOM 222 N GLN A 71 7.475 3.278 -1.428 1.00 0.22 N ATOM 223 CA GLN A 71 7.481 4.441 -0.608 1.00 0.22 C ATOM 224 C GLN A 71 6.552 4.255 0.575 1.00 0.21 C ATOM 225 O GLN A 71 5.397 3.860 0.397 1.00 0.20 O ATOM 226 CB GLN A 71 7.058 5.621 -1.455 1.00 0.29 C ATOM 227 CG GLN A 71 7.899 5.776 -2.713 1.00 0.48 C ATOM 228 CD GLN A 71 7.795 7.155 -3.338 1.00 1.22 C ATOM 229 OE1 GLN A 71 6.775 7.832 -3.222 1.00 1.90 O ATOM 230 NE2 GLN A 71 8.856 7.575 -4.008 1.00 1.98 N ATOM 0 H GLN A 71 6.692 3.220 -2.079 1.00 0.22 H new ATOM 0 HA GLN A 71 8.481 4.619 -0.212 1.00 0.22 H new ATOM 0 HB2 GLN A 71 6.011 5.504 -1.736 1.00 0.29 H new ATOM 0 HB3 GLN A 71 7.129 6.532 -0.861 1.00 0.29 H new ATOM 0 HG2 GLN A 71 8.942 5.572 -2.472 1.00 0.48 H new ATOM 0 HG3 GLN A 71 7.589 5.029 -3.444 1.00 0.48 H new ATOM 0 HE21 GLN A 71 9.682 6.981 -4.080 1.00 1.98 H new ATOM 0 HE22 GLN A 71 8.848 8.493 -4.453 1.00 1.98 H new ATOM 239 N SER A 72 7.058 4.518 1.770 1.00 0.28 N ATOM 240 CA SER A 72 6.350 4.197 3.001 1.00 0.34 C ATOM 241 C SER A 72 4.918 4.717 2.979 1.00 0.28 C ATOM 242 O SER A 72 3.962 3.954 3.171 1.00 0.33 O ATOM 243 CB SER A 72 7.120 4.776 4.187 1.00 0.46 C ATOM 244 OG SER A 72 8.457 4.295 4.191 1.00 1.52 O ATOM 0 H SER A 72 7.967 4.958 1.914 1.00 0.28 H new ATOM 0 HA SER A 72 6.292 3.113 3.098 1.00 0.34 H new ATOM 0 HB2 SER A 72 7.118 5.865 4.133 1.00 0.46 H new ATOM 0 HB3 SER A 72 6.625 4.502 5.119 1.00 0.46 H new ATOM 0 HG SER A 72 8.473 3.376 4.531 1.00 1.52 H new ATOM 250 N SER A 73 4.776 6.001 2.686 1.00 0.25 N ATOM 251 CA SER A 73 3.481 6.651 2.694 1.00 0.29 C ATOM 252 C SER A 73 2.591 6.145 1.563 1.00 0.24 C ATOM 253 O SER A 73 1.368 6.163 1.681 1.00 0.24 O ATOM 254 CB SER A 73 3.667 8.163 2.581 1.00 0.39 C ATOM 255 OG SER A 73 4.569 8.635 3.568 1.00 1.39 O ATOM 0 H SER A 73 5.552 6.615 2.438 1.00 0.25 H new ATOM 0 HA SER A 73 2.986 6.411 3.635 1.00 0.29 H new ATOM 0 HB2 SER A 73 4.042 8.415 1.589 1.00 0.39 H new ATOM 0 HB3 SER A 73 2.704 8.662 2.694 1.00 0.39 H new ATOM 0 HG SER A 73 4.675 9.605 3.477 1.00 1.39 H new ATOM 261 N GLN A 74 3.195 5.648 0.485 1.00 0.21 N ATOM 262 CA GLN A 74 2.431 5.286 -0.691 1.00 0.22 C ATOM 263 C GLN A 74 1.741 3.950 -0.488 1.00 0.17 C ATOM 264 O GLN A 74 0.753 3.651 -1.151 1.00 0.16 O ATOM 265 CB GLN A 74 3.324 5.258 -1.927 1.00 0.26 C ATOM 266 CG GLN A 74 3.928 6.613 -2.261 1.00 0.95 C ATOM 267 CD GLN A 74 2.884 7.702 -2.407 1.00 1.40 C ATOM 268 OE1 GLN A 74 2.534 8.381 -1.441 1.00 2.23 O ATOM 269 NE2 GLN A 74 2.380 7.876 -3.617 1.00 1.85 N ATOM 0 H GLN A 74 4.200 5.491 0.408 1.00 0.21 H new ATOM 0 HA GLN A 74 1.663 6.043 -0.849 1.00 0.22 H new ATOM 0 HB2 GLN A 74 4.127 4.538 -1.771 1.00 0.26 H new ATOM 0 HB3 GLN A 74 2.743 4.907 -2.779 1.00 0.26 H new ATOM 0 HG2 GLN A 74 4.633 6.894 -1.478 1.00 0.95 H new ATOM 0 HG3 GLN A 74 4.496 6.534 -3.188 1.00 0.95 H new ATOM 0 HE21 GLN A 74 2.697 7.292 -4.391 1.00 1.85 H new ATOM 0 HE22 GLN A 74 1.674 8.594 -3.777 1.00 1.85 H new ATOM 278 N LEU A 75 2.252 3.155 0.439 1.00 0.19 N ATOM 279 CA LEU A 75 1.575 1.930 0.826 1.00 0.22 C ATOM 280 C LEU A 75 0.258 2.266 1.499 1.00 0.18 C ATOM 281 O LEU A 75 -0.804 1.769 1.117 1.00 0.20 O ATOM 282 CB LEU A 75 2.448 1.103 1.774 1.00 0.36 C ATOM 283 CG LEU A 75 1.723 -0.066 2.439 1.00 0.75 C ATOM 284 CD1 LEU A 75 1.096 -0.938 1.379 1.00 0.54 C ATOM 285 CD2 LEU A 75 2.666 -0.876 3.306 1.00 1.87 C ATOM 0 H LEU A 75 3.126 3.335 0.933 1.00 0.19 H new ATOM 0 HA LEU A 75 1.386 1.339 -0.070 1.00 0.22 H new ATOM 0 HB2 LEU A 75 3.302 0.716 1.218 1.00 0.36 H new ATOM 0 HB3 LEU A 75 2.843 1.759 2.550 1.00 0.36 H new ATOM 0 HG LEU A 75 0.942 0.332 3.087 1.00 0.75 H new ATOM 0 HD11 LEU A 75 0.579 -1.772 1.853 1.00 0.54 H new ATOM 0 HD12 LEU A 75 0.383 -0.351 0.800 1.00 0.54 H new ATOM 0 HD13 LEU A 75 1.873 -1.322 0.717 1.00 0.54 H new ATOM 0 HD21 LEU A 75 2.120 -1.700 3.765 1.00 1.87 H new ATOM 0 HD22 LEU A 75 3.474 -1.273 2.692 1.00 1.87 H new ATOM 0 HD23 LEU A 75 3.083 -0.238 4.085 1.00 1.87 H new ATOM 297 N ALA A 76 0.345 3.100 2.515 1.00 0.21 N ATOM 298 CA ALA A 76 -0.835 3.620 3.175 1.00 0.23 C ATOM 299 C ALA A 76 -1.695 4.378 2.186 1.00 0.15 C ATOM 300 O ALA A 76 -2.916 4.314 2.255 1.00 0.19 O ATOM 301 CB ALA A 76 -0.450 4.508 4.349 1.00 0.34 C ATOM 0 H ALA A 76 1.227 3.434 2.904 1.00 0.21 H new ATOM 0 HA ALA A 76 -1.412 2.782 3.565 1.00 0.23 H new ATOM 0 HB1 ALA A 76 -1.352 4.887 4.829 1.00 0.34 H new ATOM 0 HB2 ALA A 76 0.129 3.929 5.069 1.00 0.34 H new ATOM 0 HB3 ALA A 76 0.150 5.345 3.991 1.00 0.34 H new ATOM 307 N ASN A 77 -1.059 5.081 1.251 1.00 0.14 N ATOM 308 CA ASN A 77 -1.797 5.755 0.193 1.00 0.16 C ATOM 309 C ASN A 77 -2.602 4.730 -0.598 1.00 0.15 C ATOM 310 O ASN A 77 -3.789 4.923 -0.855 1.00 0.21 O ATOM 311 CB ASN A 77 -0.850 6.514 -0.740 1.00 0.23 C ATOM 312 CG ASN A 77 -1.588 7.340 -1.776 1.00 0.57 C ATOM 313 OD1 ASN A 77 -1.925 6.853 -2.852 1.00 1.32 O ATOM 314 ND2 ASN A 77 -1.837 8.602 -1.457 1.00 1.33 N ATOM 0 H ASN A 77 -0.047 5.196 1.207 1.00 0.14 H new ATOM 0 HA ASN A 77 -2.473 6.479 0.647 1.00 0.16 H new ATOM 0 HB2 ASN A 77 -0.210 7.168 -0.148 1.00 0.23 H new ATOM 0 HB3 ASN A 77 -0.197 5.803 -1.246 1.00 0.23 H new ATOM 0 HD21 ASN A 77 -2.326 9.208 -2.116 1.00 1.33 H new ATOM 0 HD22 ASN A 77 -1.540 8.967 -0.552 1.00 1.33 H new ATOM 321 N HIS A 78 -1.951 3.621 -0.941 1.00 0.13 N ATOM 322 CA HIS A 78 -2.588 2.534 -1.668 1.00 0.15 C ATOM 323 C HIS A 78 -3.796 1.996 -0.903 1.00 0.15 C ATOM 324 O HIS A 78 -4.892 1.887 -1.448 1.00 0.22 O ATOM 325 CB HIS A 78 -1.560 1.419 -1.908 1.00 0.20 C ATOM 326 CG HIS A 78 -2.130 0.122 -2.386 1.00 0.26 C ATOM 327 ND1 HIS A 78 -2.494 -0.135 -3.687 1.00 0.41 N ATOM 328 CD2 HIS A 78 -2.373 -1.015 -1.696 1.00 0.28 C ATOM 329 CE1 HIS A 78 -2.936 -1.394 -3.752 1.00 0.46 C ATOM 330 NE2 HIS A 78 -2.886 -1.980 -2.561 1.00 0.38 N ATOM 0 H HIS A 78 -0.969 3.454 -0.722 1.00 0.13 H new ATOM 0 HA HIS A 78 -2.947 2.910 -2.626 1.00 0.15 H new ATOM 0 HB2 HIS A 78 -0.832 1.769 -2.639 1.00 0.20 H new ATOM 0 HB3 HIS A 78 -1.018 1.240 -0.979 1.00 0.20 H new ATOM 0 HD1 HIS A 78 -2.437 0.521 -4.466 1.00 0.41 H new ATOM 0 HD2 HIS A 78 -2.197 -1.154 -0.640 1.00 0.28 H new ATOM 0 HE1 HIS A 78 -3.288 -1.872 -4.654 1.00 0.46 H new ATOM 338 N ILE A 79 -3.591 1.671 0.361 1.00 0.18 N ATOM 339 CA ILE A 79 -4.634 1.074 1.177 1.00 0.26 C ATOM 340 C ILE A 79 -5.710 2.090 1.557 1.00 0.27 C ATOM 341 O ILE A 79 -6.864 1.727 1.758 1.00 0.34 O ATOM 342 CB ILE A 79 -4.013 0.421 2.414 1.00 0.48 C ATOM 343 CG1 ILE A 79 -3.062 -0.678 1.941 1.00 0.68 C ATOM 344 CG2 ILE A 79 -5.088 -0.133 3.333 1.00 0.49 C ATOM 345 CD1 ILE A 79 -2.484 -1.512 3.048 1.00 0.70 C ATOM 0 H ILE A 79 -2.706 1.812 0.848 1.00 0.18 H new ATOM 0 HA ILE A 79 -5.132 0.303 0.589 1.00 0.26 H new ATOM 0 HB ILE A 79 -3.460 1.161 2.992 1.00 0.48 H new ATOM 0 HG12 ILE A 79 -3.595 -1.331 1.250 1.00 0.68 H new ATOM 0 HG13 ILE A 79 -2.246 -0.220 1.382 1.00 0.68 H new ATOM 0 HG21 ILE A 79 -4.621 -0.592 4.204 1.00 0.49 H new ATOM 0 HG22 ILE A 79 -5.743 0.676 3.656 1.00 0.49 H new ATOM 0 HG23 ILE A 79 -5.673 -0.882 2.799 1.00 0.49 H new ATOM 0 HD11 ILE A 79 -1.821 -2.267 2.626 1.00 0.70 H new ATOM 0 HD12 ILE A 79 -1.920 -0.874 3.728 1.00 0.70 H new ATOM 0 HD13 ILE A 79 -3.291 -2.001 3.594 1.00 0.70 H new ATOM 357 N ARG A 80 -5.354 3.365 1.627 1.00 0.28 N ATOM 358 CA ARG A 80 -6.344 4.404 1.804 1.00 0.38 C ATOM 359 C ARG A 80 -7.170 4.621 0.531 1.00 0.43 C ATOM 360 O ARG A 80 -8.032 5.497 0.479 1.00 0.58 O ATOM 361 CB ARG A 80 -5.666 5.688 2.237 1.00 0.47 C ATOM 362 CG ARG A 80 -5.346 5.715 3.720 1.00 0.74 C ATOM 363 CD ARG A 80 -5.026 7.120 4.203 1.00 1.32 C ATOM 364 NE ARG A 80 -4.792 7.159 5.645 1.00 2.27 N ATOM 365 CZ ARG A 80 -5.263 8.109 6.454 1.00 3.19 C ATOM 366 NH1 ARG A 80 -5.997 9.106 5.967 1.00 3.47 N ATOM 367 NH2 ARG A 80 -5.014 8.052 7.754 1.00 4.21 N ATOM 0 H ARG A 80 -4.392 3.698 1.564 1.00 0.28 H new ATOM 0 HA ARG A 80 -7.037 4.088 2.583 1.00 0.38 H new ATOM 0 HB2 ARG A 80 -4.744 5.816 1.669 1.00 0.47 H new ATOM 0 HB3 ARG A 80 -6.310 6.533 1.994 1.00 0.47 H new ATOM 0 HG2 ARG A 80 -6.193 5.322 4.282 1.00 0.74 H new ATOM 0 HG3 ARG A 80 -4.498 5.060 3.921 1.00 0.74 H new ATOM 0 HD2 ARG A 80 -4.144 7.491 3.682 1.00 1.32 H new ATOM 0 HD3 ARG A 80 -5.850 7.787 3.950 1.00 1.32 H new ATOM 0 HE ARG A 80 -4.233 6.413 6.059 1.00 2.27 H new ATOM 0 HH11 ARG A 80 -6.203 9.147 4.969 1.00 3.47 H new ATOM 0 HH12 ARG A 80 -6.354 9.829 6.592 1.00 3.47 H new ATOM 0 HH21 ARG A 80 -4.463 7.283 8.134 1.00 4.21 H new ATOM 0 HH22 ARG A 80 -5.373 8.778 8.374 1.00 4.21 H new ATOM 381 N HIS A 81 -6.891 3.827 -0.492 1.00 0.41 N ATOM 382 CA HIS A 81 -7.737 3.773 -1.678 1.00 0.53 C ATOM 383 C HIS A 81 -8.675 2.576 -1.588 1.00 0.51 C ATOM 384 O HIS A 81 -9.521 2.372 -2.458 1.00 0.64 O ATOM 385 CB HIS A 81 -6.899 3.667 -2.958 1.00 0.65 C ATOM 386 CG HIS A 81 -6.359 4.969 -3.463 1.00 1.29 C ATOM 387 ND1 HIS A 81 -5.254 5.590 -2.929 1.00 2.21 N ATOM 388 CD2 HIS A 81 -6.778 5.762 -4.475 1.00 1.98 C ATOM 389 CE1 HIS A 81 -5.014 6.705 -3.591 1.00 2.90 C ATOM 390 NE2 HIS A 81 -5.926 6.834 -4.535 1.00 2.72 N ATOM 0 H HIS A 81 -6.081 3.208 -0.526 1.00 0.41 H new ATOM 0 HA HIS A 81 -8.314 4.697 -1.721 1.00 0.53 H new ATOM 0 HB2 HIS A 81 -6.065 2.990 -2.775 1.00 0.65 H new ATOM 0 HB3 HIS A 81 -7.510 3.215 -3.739 1.00 0.65 H new ATOM 0 HD1 HIS A 81 -4.705 5.242 -2.143 1.00 2.21 H new ATOM 0 HD2 HIS A 81 -7.627 5.584 -5.118 1.00 1.98 H new ATOM 0 HE1 HIS A 81 -4.207 7.395 -3.394 1.00 2.90 H new ATOM 399 N HIS A 82 -8.527 1.798 -0.517 1.00 0.45 N ATOM 400 CA HIS A 82 -9.288 0.563 -0.342 1.00 0.51 C ATOM 401 C HIS A 82 -10.677 0.830 0.231 1.00 0.76 C ATOM 402 O HIS A 82 -11.489 -0.090 0.370 1.00 0.92 O ATOM 403 CB HIS A 82 -8.521 -0.424 0.549 1.00 0.46 C ATOM 404 CG HIS A 82 -7.789 -1.483 -0.207 1.00 0.37 C ATOM 405 ND1 HIS A 82 -8.206 -2.016 -1.407 1.00 0.71 N ATOM 406 CD2 HIS A 82 -6.620 -2.091 0.086 1.00 0.71 C ATOM 407 CE1 HIS A 82 -7.283 -2.910 -1.798 1.00 0.51 C ATOM 408 NE2 HIS A 82 -6.298 -2.988 -0.924 1.00 0.61 N ATOM 0 H HIS A 82 -7.883 2.003 0.247 1.00 0.45 H new ATOM 0 HA HIS A 82 -9.418 0.118 -1.328 1.00 0.51 H new ATOM 0 HB2 HIS A 82 -7.808 0.131 1.158 1.00 0.46 H new ATOM 0 HB3 HIS A 82 -9.223 -0.900 1.234 1.00 0.46 H new ATOM 0 HD1 HIS A 82 -9.061 -1.775 -1.908 1.00 0.71 H new ATOM 0 HD2 HIS A 82 -6.027 -1.908 0.970 1.00 0.71 H new ATOM 0 HE1 HIS A 82 -7.340 -3.489 -2.708 1.00 0.51 H new ATOM 416 N ASP A 83 -10.944 2.080 0.563 1.00 1.24 N ATOM 417 CA ASP A 83 -12.267 2.490 0.985 1.00 1.60 C ATOM 418 C ASP A 83 -12.716 3.695 0.165 1.00 1.90 C ATOM 419 O ASP A 83 -12.064 4.755 0.237 1.00 2.37 O ATOM 420 CB ASP A 83 -12.319 2.782 2.496 1.00 2.37 C ATOM 421 CG ASP A 83 -11.480 3.969 2.941 1.00 2.92 C ATOM 422 OD1 ASP A 83 -10.233 3.894 2.844 1.00 3.31 O ATOM 423 OD2 ASP A 83 -12.061 4.990 3.358 1.00 3.43 O ATOM 424 OXT ASP A 83 -13.700 3.562 -0.589 1.00 2.40 O ATOM 0 H ASP A 83 -10.255 2.832 0.548 1.00 1.24 H new ATOM 0 HA ASP A 83 -12.959 1.667 0.805 1.00 1.60 H new ATOM 0 HB2 ASP A 83 -13.356 2.959 2.783 1.00 2.37 H new ATOM 0 HB3 ASP A 83 -11.986 1.896 3.036 1.00 2.37 H new TER 429 ASP A 83 HETATM 430 ZN ZN A 101 -4.394 -3.063 -1.534 1.00 0.41 ZN