USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=4 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 Single : A 58 LYS NZ :NH3+ -157:sc= 1.24 (180deg=1.18) 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= -0.109 K(o=-0.11,f=-3.5!) USER MOD Single : A 72 SER OG : rot 55:sc= 0.298 USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 74 GLN : amide:sc= -2.74! C(o=-2.7!,f=-2.4!) USER MOD Single : A 77 ASN : amide:sc= -0.614 K(o=-0.61,f=0) USER MOD Single : A 81 HIS : no HD1:sc= -0.0531 X(o=-0.053,f=-0.053) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 58 12.152 -3.338 0.821 1.00 2.44 N ATOM 2 CA LYS A 58 11.165 -2.475 1.505 1.00 2.05 C ATOM 3 C LYS A 58 9.963 -3.304 1.950 1.00 1.48 C ATOM 4 O LYS A 58 9.159 -3.741 1.126 1.00 1.62 O ATOM 5 CB LYS A 58 10.722 -1.343 0.573 1.00 2.53 C ATOM 6 CG LYS A 58 9.920 -0.252 1.264 1.00 3.35 C ATOM 7 CD LYS A 58 10.634 0.249 2.510 1.00 3.98 C ATOM 8 CE LYS A 58 10.061 1.567 3.004 1.00 4.80 C ATOM 9 NZ LYS A 58 10.490 2.703 2.147 1.00 5.35 N ATOM 0 HA LYS A 58 11.629 -2.036 2.388 1.00 2.05 H new ATOM 0 HB2 LYS A 58 11.605 -0.896 0.115 1.00 2.53 H new ATOM 0 HB3 LYS A 58 10.123 -1.764 -0.234 1.00 2.53 H new ATOM 0 HG2 LYS A 58 9.760 0.577 0.575 1.00 3.35 H new ATOM 0 HG3 LYS A 58 8.936 -0.636 1.535 1.00 3.35 H new ATOM 0 HD2 LYS A 58 10.554 -0.499 3.299 1.00 3.98 H new ATOM 0 HD3 LYS A 58 11.695 0.373 2.294 1.00 3.98 H new ATOM 0 HE2 LYS A 58 8.973 1.510 3.016 1.00 4.80 H new ATOM 0 HE3 LYS A 58 10.382 1.743 4.031 1.00 4.80 H new ATOM 0 HZ1 LYS A 58 10.430 3.589 2.689 1.00 5.35 H new ATOM 0 HZ2 LYS A 58 11.471 2.553 1.837 1.00 5.35 H new ATOM 0 HZ3 LYS A 58 9.869 2.764 1.315 1.00 5.35 H new ATOM 23 N PRO A 59 9.818 -3.517 3.267 1.00 1.15 N ATOM 24 CA PRO A 59 8.784 -4.393 3.829 1.00 1.02 C ATOM 25 C PRO A 59 7.407 -3.733 3.925 1.00 0.77 C ATOM 26 O PRO A 59 6.733 -3.829 4.952 1.00 1.03 O ATOM 27 CB PRO A 59 9.330 -4.685 5.220 1.00 1.43 C ATOM 28 CG PRO A 59 10.040 -3.438 5.594 1.00 1.62 C ATOM 29 CD PRO A 59 10.661 -2.925 4.324 1.00 1.49 C ATOM 0 HA PRO A 59 8.613 -5.271 3.206 1.00 1.02 H new ATOM 0 HB2 PRO A 59 8.530 -4.915 5.923 1.00 1.43 H new ATOM 0 HB3 PRO A 59 10.004 -5.542 5.213 1.00 1.43 H new ATOM 0 HG2 PRO A 59 9.350 -2.707 6.016 1.00 1.62 H new ATOM 0 HG3 PRO A 59 10.800 -3.632 6.351 1.00 1.62 H new ATOM 0 HD2 PRO A 59 10.651 -1.836 4.283 1.00 1.49 H new ATOM 0 HD3 PRO A 59 11.701 -3.238 4.231 1.00 1.49 H new ATOM 37 N TYR A 60 6.982 -3.075 2.860 1.00 0.55 N ATOM 38 CA TYR A 60 5.674 -2.448 2.838 1.00 0.38 C ATOM 39 C TYR A 60 4.854 -2.923 1.654 1.00 0.31 C ATOM 40 O TYR A 60 5.000 -2.437 0.531 1.00 0.36 O ATOM 41 CB TYR A 60 5.789 -0.923 2.855 1.00 0.57 C ATOM 42 CG TYR A 60 5.700 -0.363 4.256 1.00 0.78 C ATOM 43 CD1 TYR A 60 6.829 -0.297 5.063 1.00 1.01 C ATOM 44 CD2 TYR A 60 4.503 0.127 4.761 1.00 0.90 C ATOM 45 CE1 TYR A 60 6.768 0.241 6.332 1.00 1.21 C ATOM 46 CE2 TYR A 60 4.433 0.662 6.033 1.00 1.14 C ATOM 47 CZ TYR A 60 5.508 0.614 6.852 1.00 1.25 C ATOM 48 OH TYR A 60 5.510 1.269 8.076 1.00 1.48 O ATOM 0 H TYR A 60 7.522 -2.962 2.002 1.00 0.55 H new ATOM 0 HA TYR A 60 5.150 -2.750 3.745 1.00 0.38 H new ATOM 0 HB2 TYR A 60 6.737 -0.626 2.406 1.00 0.57 H new ATOM 0 HB3 TYR A 60 4.997 -0.493 2.242 1.00 0.57 H new ATOM 0 HD1 TYR A 60 7.770 -0.673 4.691 1.00 1.01 H new ATOM 0 HD2 TYR A 60 3.613 0.089 4.150 1.00 0.90 H new ATOM 0 HE1 TYR A 60 7.666 0.375 6.917 1.00 1.21 H new ATOM 0 HE2 TYR A 60 3.516 1.120 6.374 1.00 1.14 H new ATOM 0 HH TYR A 60 4.589 1.479 8.336 1.00 1.48 H new ATOM 58 N VAL A 61 4.003 -3.902 1.925 1.00 0.28 N ATOM 59 CA VAL A 61 3.121 -4.463 0.927 1.00 0.24 C ATOM 60 C VAL A 61 1.684 -4.414 1.425 1.00 0.23 C ATOM 61 O VAL A 61 1.429 -4.528 2.625 1.00 0.32 O ATOM 62 CB VAL A 61 3.502 -5.930 0.627 1.00 0.31 C ATOM 63 CG1 VAL A 61 2.647 -6.498 -0.489 1.00 0.91 C ATOM 64 CG2 VAL A 61 4.969 -6.032 0.266 1.00 1.04 C ATOM 0 H VAL A 61 3.909 -4.327 2.848 1.00 0.28 H new ATOM 0 HA VAL A 61 3.218 -3.876 0.014 1.00 0.24 H new ATOM 0 HB VAL A 61 3.319 -6.516 1.528 1.00 0.31 H new ATOM 0 HG11 VAL A 61 2.937 -7.531 -0.679 1.00 0.91 H new ATOM 0 HG12 VAL A 61 1.597 -6.463 -0.197 1.00 0.91 H new ATOM 0 HG13 VAL A 61 2.791 -5.908 -1.394 1.00 0.91 H new ATOM 0 HG21 VAL A 61 5.221 -7.072 0.058 1.00 1.04 H new ATOM 0 HG22 VAL A 61 5.169 -5.426 -0.618 1.00 1.04 H new ATOM 0 HG23 VAL A 61 5.574 -5.672 1.098 1.00 1.04 H new ATOM 74 N CYS A 62 0.757 -4.225 0.502 1.00 0.19 N ATOM 75 CA CYS A 62 -0.660 -4.266 0.818 1.00 0.24 C ATOM 76 C CYS A 62 -1.038 -5.689 1.163 1.00 0.27 C ATOM 77 O CYS A 62 -1.322 -6.488 0.276 1.00 0.26 O ATOM 78 CB CYS A 62 -1.486 -3.800 -0.382 1.00 0.23 C ATOM 79 SG CYS A 62 -3.268 -3.639 -0.130 1.00 0.38 S ATOM 0 H CYS A 62 0.963 -4.040 -0.480 1.00 0.19 H new ATOM 0 HA CYS A 62 -0.862 -3.604 1.660 1.00 0.24 H new ATOM 0 HB2 CYS A 62 -1.100 -2.833 -0.706 1.00 0.23 H new ATOM 0 HB3 CYS A 62 -1.320 -4.500 -1.201 1.00 0.23 H new ATOM 84 N GLU A 63 -1.029 -6.002 2.447 1.00 0.42 N ATOM 85 CA GLU A 63 -1.400 -7.328 2.920 1.00 0.54 C ATOM 86 C GLU A 63 -2.806 -7.683 2.442 1.00 0.46 C ATOM 87 O GLU A 63 -3.189 -8.850 2.379 1.00 0.50 O ATOM 88 CB GLU A 63 -1.358 -7.348 4.447 1.00 0.80 C ATOM 89 CG GLU A 63 -1.205 -8.734 5.041 1.00 1.71 C ATOM 90 CD GLU A 63 0.178 -9.298 4.801 1.00 2.18 C ATOM 91 OE1 GLU A 63 1.113 -8.900 5.523 1.00 2.53 O ATOM 92 OE2 GLU A 63 0.337 -10.147 3.896 1.00 2.79 O ATOM 0 H GLU A 63 -0.767 -5.351 3.187 1.00 0.42 H new ATOM 0 HA GLU A 63 -0.697 -8.060 2.522 1.00 0.54 H new ATOM 0 HB2 GLU A 63 -0.530 -6.725 4.786 1.00 0.80 H new ATOM 0 HB3 GLU A 63 -2.273 -6.898 4.831 1.00 0.80 H new ATOM 0 HG2 GLU A 63 -1.400 -8.694 6.113 1.00 1.71 H new ATOM 0 HG3 GLU A 63 -1.950 -9.400 4.606 1.00 1.71 H new ATOM 99 N ARG A 64 -3.557 -6.651 2.087 1.00 0.40 N ATOM 100 CA ARG A 64 -4.955 -6.785 1.768 1.00 0.39 C ATOM 101 C ARG A 64 -5.208 -7.125 0.296 1.00 0.32 C ATOM 102 O ARG A 64 -6.234 -7.723 -0.012 1.00 0.45 O ATOM 103 CB ARG A 64 -5.667 -5.504 2.196 1.00 0.50 C ATOM 104 CG ARG A 64 -5.293 -5.131 3.619 1.00 0.63 C ATOM 105 CD ARG A 64 -6.101 -3.979 4.187 1.00 0.82 C ATOM 106 NE ARG A 64 -5.692 -3.718 5.564 1.00 1.53 N ATOM 107 CZ ARG A 64 -6.274 -2.849 6.381 1.00 1.79 C ATOM 108 NH1 ARG A 64 -7.257 -2.073 5.950 1.00 1.41 N ATOM 109 NH2 ARG A 64 -5.843 -2.742 7.632 1.00 2.77 N ATOM 0 H ARG A 64 -3.204 -5.697 2.014 1.00 0.40 H new ATOM 0 HA ARG A 64 -5.361 -7.635 2.317 1.00 0.39 H new ATOM 0 HB2 ARG A 64 -5.401 -4.691 1.520 1.00 0.50 H new ATOM 0 HB3 ARG A 64 -6.746 -5.640 2.122 1.00 0.50 H new ATOM 0 HG2 ARG A 64 -5.424 -6.004 4.259 1.00 0.63 H new ATOM 0 HG3 ARG A 64 -4.235 -4.869 3.649 1.00 0.63 H new ATOM 0 HD2 ARG A 64 -5.955 -3.086 3.579 1.00 0.82 H new ATOM 0 HD3 ARG A 64 -7.164 -4.217 4.153 1.00 0.82 H new ATOM 0 HE ARG A 64 -4.897 -4.245 5.926 1.00 1.53 H new ATOM 0 HH11 ARG A 64 -7.573 -2.140 4.983 1.00 1.41 H new ATOM 0 HH12 ARG A 64 -7.698 -1.408 6.586 1.00 1.41 H new ATOM 0 HH21 ARG A 64 -5.071 -3.325 7.957 1.00 2.77 H new ATOM 0 HH22 ARG A 64 -6.283 -2.077 8.268 1.00 2.77 H new ATOM 123 N CYS A 65 -4.312 -6.767 -0.635 1.00 0.22 N ATOM 124 CA CYS A 65 -4.516 -7.247 -2.007 1.00 0.22 C ATOM 125 C CYS A 65 -3.231 -7.789 -2.646 1.00 0.19 C ATOM 126 O CYS A 65 -3.265 -8.321 -3.757 1.00 0.34 O ATOM 127 CB CYS A 65 -5.160 -6.178 -2.896 1.00 0.30 C ATOM 128 SG CYS A 65 -4.034 -4.912 -3.502 1.00 0.37 S ATOM 0 H CYS A 65 -3.489 -6.184 -0.480 1.00 0.22 H new ATOM 0 HA CYS A 65 -5.210 -8.084 -1.930 1.00 0.22 H new ATOM 0 HB2 CYS A 65 -5.624 -6.670 -3.751 1.00 0.30 H new ATOM 0 HB3 CYS A 65 -5.959 -5.694 -2.335 1.00 0.30 H new ATOM 133 N GLY A 66 -2.107 -7.660 -1.951 1.00 0.14 N ATOM 134 CA GLY A 66 -0.870 -8.264 -2.417 1.00 0.19 C ATOM 135 C GLY A 66 0.024 -7.321 -3.204 1.00 0.22 C ATOM 136 O GLY A 66 1.140 -7.690 -3.570 1.00 0.43 O ATOM 0 H GLY A 66 -2.029 -7.148 -1.072 1.00 0.14 H new ATOM 0 HA2 GLY A 66 -0.316 -8.640 -1.557 1.00 0.19 H new ATOM 0 HA3 GLY A 66 -1.111 -9.124 -3.041 1.00 0.19 H new ATOM 140 N LYS A 67 -0.447 -6.111 -3.474 1.00 0.18 N ATOM 141 CA LYS A 67 0.356 -5.148 -4.224 1.00 0.22 C ATOM 142 C LYS A 67 1.221 -4.322 -3.283 1.00 0.21 C ATOM 143 O LYS A 67 0.818 -4.019 -2.165 1.00 0.28 O ATOM 144 CB LYS A 67 -0.528 -4.241 -5.073 1.00 0.30 C ATOM 145 CG LYS A 67 -1.387 -5.001 -6.067 1.00 0.42 C ATOM 146 CD LYS A 67 -0.554 -5.939 -6.929 1.00 1.31 C ATOM 147 CE LYS A 67 -1.422 -6.698 -7.920 1.00 1.76 C ATOM 148 NZ LYS A 67 -0.632 -7.670 -8.724 1.00 2.07 N ATOM 0 H LYS A 67 -1.367 -5.774 -3.191 1.00 0.18 H new ATOM 0 HA LYS A 67 1.010 -5.706 -4.894 1.00 0.22 H new ATOM 0 HB2 LYS A 67 -1.174 -3.657 -4.417 1.00 0.30 H new ATOM 0 HB3 LYS A 67 0.101 -3.534 -5.613 1.00 0.30 H new ATOM 0 HG2 LYS A 67 -2.143 -5.575 -5.531 1.00 0.42 H new ATOM 0 HG3 LYS A 67 -1.917 -4.294 -6.706 1.00 0.42 H new ATOM 0 HD2 LYS A 67 0.201 -5.366 -7.468 1.00 1.31 H new ATOM 0 HD3 LYS A 67 -0.023 -6.646 -6.292 1.00 1.31 H new ATOM 0 HE2 LYS A 67 -2.208 -7.227 -7.382 1.00 1.76 H new ATOM 0 HE3 LYS A 67 -1.913 -5.990 -8.588 1.00 1.76 H new ATOM 0 HZ1 LYS A 67 -1.262 -8.166 -9.387 1.00 2.07 H new ATOM 0 HZ2 LYS A 67 0.102 -7.163 -9.258 1.00 2.07 H new ATOM 0 HZ3 LYS A 67 -0.183 -8.362 -8.090 1.00 2.07 H new ATOM 162 N ARG A 68 2.407 -3.961 -3.736 1.00 0.30 N ATOM 163 CA ARG A 68 3.392 -3.336 -2.873 1.00 0.34 C ATOM 164 C ARG A 68 3.869 -1.985 -3.399 1.00 0.26 C ATOM 165 O ARG A 68 3.557 -1.594 -4.526 1.00 0.31 O ATOM 166 CB ARG A 68 4.572 -4.275 -2.724 1.00 0.56 C ATOM 167 CG ARG A 68 5.127 -4.748 -4.044 1.00 0.83 C ATOM 168 CD ARG A 68 6.421 -5.518 -3.858 1.00 0.81 C ATOM 169 NE ARG A 68 7.464 -4.682 -3.271 1.00 1.47 N ATOM 170 CZ ARG A 68 8.232 -5.055 -2.254 1.00 2.02 C ATOM 171 NH1 ARG A 68 8.049 -6.232 -1.671 1.00 2.22 N ATOM 172 NH2 ARG A 68 9.184 -4.244 -1.820 1.00 2.91 N ATOM 0 H ARG A 68 2.712 -4.090 -4.701 1.00 0.30 H new ATOM 0 HA ARG A 68 2.919 -3.147 -1.909 1.00 0.34 H new ATOM 0 HB2 ARG A 68 5.361 -3.771 -2.166 1.00 0.56 H new ATOM 0 HB3 ARG A 68 4.267 -5.140 -2.135 1.00 0.56 H new ATOM 0 HG2 ARG A 68 4.393 -5.382 -4.542 1.00 0.83 H new ATOM 0 HG3 ARG A 68 5.302 -3.891 -4.694 1.00 0.83 H new ATOM 0 HD2 ARG A 68 6.242 -6.381 -3.217 1.00 0.81 H new ATOM 0 HD3 ARG A 68 6.759 -5.900 -4.821 1.00 0.81 H new ATOM 0 HE ARG A 68 7.612 -3.754 -3.667 1.00 1.47 H new ATOM 0 HH11 ARG A 68 7.315 -6.857 -2.003 1.00 2.22 H new ATOM 0 HH12 ARG A 68 8.643 -6.512 -0.890 1.00 2.22 H new ATOM 0 HH21 ARG A 68 9.325 -3.338 -2.266 1.00 2.91 H new ATOM 0 HH22 ARG A 68 9.777 -4.525 -1.039 1.00 2.91 H new ATOM 186 N PHE A 69 4.646 -1.298 -2.564 1.00 0.24 N ATOM 187 CA PHE A 69 5.206 0.002 -2.875 1.00 0.23 C ATOM 188 C PHE A 69 6.608 0.081 -2.317 1.00 0.26 C ATOM 189 O PHE A 69 7.049 -0.787 -1.564 1.00 0.46 O ATOM 190 CB PHE A 69 4.353 1.132 -2.286 1.00 0.29 C ATOM 191 CG PHE A 69 3.267 1.605 -3.212 1.00 0.32 C ATOM 192 CD1 PHE A 69 3.510 2.634 -4.110 1.00 0.43 C ATOM 193 CD2 PHE A 69 2.011 1.017 -3.196 1.00 0.40 C ATOM 194 CE1 PHE A 69 2.524 3.064 -4.976 1.00 0.53 C ATOM 195 CE2 PHE A 69 1.023 1.449 -4.059 1.00 0.48 C ATOM 196 CZ PHE A 69 1.279 2.471 -4.951 1.00 0.52 C ATOM 0 H PHE A 69 4.904 -1.641 -1.639 1.00 0.24 H new ATOM 0 HA PHE A 69 5.223 0.123 -3.958 1.00 0.23 H new ATOM 0 HB2 PHE A 69 3.902 0.789 -1.355 1.00 0.29 H new ATOM 0 HB3 PHE A 69 5.000 1.973 -2.037 1.00 0.29 H new ATOM 0 HD1 PHE A 69 4.482 3.104 -4.132 1.00 0.43 H new ATOM 0 HD2 PHE A 69 1.804 0.215 -2.503 1.00 0.40 H new ATOM 0 HE1 PHE A 69 2.728 3.864 -5.672 1.00 0.53 H new ATOM 0 HE2 PHE A 69 0.048 0.986 -4.036 1.00 0.48 H new ATOM 0 HZ PHE A 69 0.506 2.805 -5.628 1.00 0.52 H new ATOM 206 N VAL A 70 7.296 1.130 -2.691 1.00 0.25 N ATOM 207 CA VAL A 70 8.643 1.360 -2.259 1.00 0.31 C ATOM 208 C VAL A 70 8.606 2.464 -1.225 1.00 0.27 C ATOM 209 O VAL A 70 9.480 2.596 -0.367 1.00 0.33 O ATOM 210 CB VAL A 70 9.522 1.749 -3.472 1.00 0.42 C ATOM 211 CG1 VAL A 70 10.638 2.692 -3.081 1.00 0.55 C ATOM 212 CG2 VAL A 70 10.088 0.506 -4.139 1.00 0.71 C ATOM 0 H VAL A 70 6.929 1.853 -3.310 1.00 0.25 H new ATOM 0 HA VAL A 70 9.077 0.462 -1.819 1.00 0.31 H new ATOM 0 HB VAL A 70 8.883 2.274 -4.183 1.00 0.42 H new ATOM 0 HG11 VAL A 70 11.231 2.940 -3.962 1.00 0.55 H new ATOM 0 HG12 VAL A 70 10.213 3.604 -2.661 1.00 0.55 H new ATOM 0 HG13 VAL A 70 11.275 2.213 -2.338 1.00 0.55 H new ATOM 0 HG21 VAL A 70 10.703 0.798 -4.990 1.00 0.71 H new ATOM 0 HG22 VAL A 70 10.697 -0.046 -3.423 1.00 0.71 H new ATOM 0 HG23 VAL A 70 9.270 -0.127 -4.483 1.00 0.71 H new ATOM 222 N GLN A 71 7.533 3.228 -1.297 1.00 0.22 N ATOM 223 CA GLN A 71 7.328 4.344 -0.436 1.00 0.22 C ATOM 224 C GLN A 71 6.327 3.958 0.637 1.00 0.21 C ATOM 225 O GLN A 71 5.241 3.463 0.329 1.00 0.20 O ATOM 226 CB GLN A 71 6.786 5.459 -1.303 1.00 0.29 C ATOM 227 CG GLN A 71 7.553 5.620 -2.609 1.00 0.48 C ATOM 228 CD GLN A 71 8.900 6.304 -2.442 1.00 1.22 C ATOM 229 OE1 GLN A 71 9.548 6.187 -1.402 1.00 1.90 O ATOM 230 NE2 GLN A 71 9.327 7.025 -3.467 1.00 1.98 N ATOM 0 H GLN A 71 6.779 3.078 -1.967 1.00 0.22 H new ATOM 0 HA GLN A 71 8.247 4.660 0.058 1.00 0.22 H new ATOM 0 HB2 GLN A 71 5.737 5.263 -1.525 1.00 0.29 H new ATOM 0 HB3 GLN A 71 6.824 6.396 -0.747 1.00 0.29 H new ATOM 0 HG2 GLN A 71 7.707 4.637 -3.054 1.00 0.48 H new ATOM 0 HG3 GLN A 71 6.947 6.196 -3.308 1.00 0.48 H new ATOM 0 HE21 GLN A 71 8.760 7.097 -4.312 1.00 1.98 H new ATOM 0 HE22 GLN A 71 10.223 7.509 -3.412 1.00 1.98 H new ATOM 239 N SER A 72 6.694 4.186 1.888 1.00 0.28 N ATOM 240 CA SER A 72 5.845 3.832 3.011 1.00 0.34 C ATOM 241 C SER A 72 4.524 4.581 2.915 1.00 0.28 C ATOM 242 O SER A 72 3.451 4.007 3.093 1.00 0.33 O ATOM 243 CB SER A 72 6.554 4.166 4.324 1.00 0.46 C ATOM 244 OG SER A 72 5.856 3.646 5.440 1.00 1.52 O ATOM 0 H SER A 72 7.580 4.617 2.151 1.00 0.28 H new ATOM 0 HA SER A 72 5.643 2.761 2.986 1.00 0.34 H new ATOM 0 HB2 SER A 72 7.565 3.760 4.305 1.00 0.46 H new ATOM 0 HB3 SER A 72 6.646 5.248 4.423 1.00 0.46 H new ATOM 0 HG SER A 72 5.719 2.683 5.321 1.00 1.52 H new ATOM 250 N SER A 73 4.614 5.858 2.577 1.00 0.25 N ATOM 251 CA SER A 73 3.439 6.699 2.478 1.00 0.29 C ATOM 252 C SER A 73 2.565 6.267 1.304 1.00 0.24 C ATOM 253 O SER A 73 1.342 6.339 1.378 1.00 0.24 O ATOM 254 CB SER A 73 3.845 8.170 2.334 1.00 0.39 C ATOM 255 OG SER A 73 2.719 9.025 2.408 1.00 1.39 O ATOM 0 H SER A 73 5.492 6.332 2.367 1.00 0.25 H new ATOM 0 HA SER A 73 2.859 6.588 3.394 1.00 0.29 H new ATOM 0 HB2 SER A 73 4.555 8.432 3.119 1.00 0.39 H new ATOM 0 HB3 SER A 73 4.354 8.317 1.381 1.00 0.39 H new ATOM 0 HG SER A 73 3.009 9.956 2.315 1.00 1.39 H new ATOM 261 N GLN A 74 3.183 5.763 0.236 1.00 0.21 N ATOM 262 CA GLN A 74 2.430 5.427 -0.956 1.00 0.22 C ATOM 263 C GLN A 74 1.736 4.095 -0.769 1.00 0.17 C ATOM 264 O GLN A 74 0.683 3.854 -1.348 1.00 0.16 O ATOM 265 CB GLN A 74 3.325 5.402 -2.193 1.00 0.26 C ATOM 266 CG GLN A 74 3.884 6.766 -2.559 1.00 0.95 C ATOM 267 CD GLN A 74 4.497 6.809 -3.947 1.00 1.40 C ATOM 268 OE1 GLN A 74 5.447 7.549 -4.192 1.00 2.23 O ATOM 269 NE2 GLN A 74 3.952 6.027 -4.866 1.00 1.85 N ATOM 0 H GLN A 74 4.185 5.583 0.178 1.00 0.21 H new ATOM 0 HA GLN A 74 1.678 6.200 -1.114 1.00 0.22 H new ATOM 0 HB2 GLN A 74 4.152 4.713 -2.021 1.00 0.26 H new ATOM 0 HB3 GLN A 74 2.756 5.012 -3.037 1.00 0.26 H new ATOM 0 HG2 GLN A 74 3.086 7.506 -2.498 1.00 0.95 H new ATOM 0 HG3 GLN A 74 4.639 7.050 -1.826 1.00 0.95 H new ATOM 0 HE21 GLN A 74 3.164 5.427 -4.623 1.00 1.85 H new ATOM 0 HE22 GLN A 74 4.320 6.025 -5.817 1.00 1.85 H new ATOM 278 N LEU A 75 2.314 3.241 0.063 1.00 0.19 N ATOM 279 CA LEU A 75 1.693 1.973 0.381 1.00 0.22 C ATOM 280 C LEU A 75 0.493 2.242 1.282 1.00 0.18 C ATOM 281 O LEU A 75 -0.569 1.636 1.125 1.00 0.20 O ATOM 282 CB LEU A 75 2.711 1.038 1.054 1.00 0.36 C ATOM 283 CG LEU A 75 2.376 -0.462 1.028 1.00 0.75 C ATOM 284 CD1 LEU A 75 1.133 -0.754 1.832 1.00 0.54 C ATOM 285 CD2 LEU A 75 2.188 -0.953 -0.394 1.00 1.87 C ATOM 0 H LEU A 75 3.208 3.406 0.526 1.00 0.19 H new ATOM 0 HA LEU A 75 1.352 1.475 -0.526 1.00 0.22 H new ATOM 0 HB2 LEU A 75 3.678 1.181 0.572 1.00 0.36 H new ATOM 0 HB3 LEU A 75 2.824 1.346 2.094 1.00 0.36 H new ATOM 0 HG LEU A 75 3.218 -0.991 1.476 1.00 0.75 H new ATOM 0 HD11 LEU A 75 0.919 -1.822 1.796 1.00 0.54 H new ATOM 0 HD12 LEU A 75 1.289 -0.449 2.867 1.00 0.54 H new ATOM 0 HD13 LEU A 75 0.291 -0.201 1.414 1.00 0.54 H new ATOM 0 HD21 LEU A 75 1.952 -2.017 -0.383 1.00 1.87 H new ATOM 0 HD22 LEU A 75 1.371 -0.405 -0.863 1.00 1.87 H new ATOM 0 HD23 LEU A 75 3.106 -0.791 -0.959 1.00 1.87 H new ATOM 297 N ALA A 76 0.653 3.176 2.207 1.00 0.21 N ATOM 298 CA ALA A 76 -0.458 3.592 3.041 1.00 0.23 C ATOM 299 C ALA A 76 -1.494 4.303 2.194 1.00 0.15 C ATOM 300 O ALA A 76 -2.685 4.114 2.394 1.00 0.19 O ATOM 301 CB ALA A 76 0.022 4.480 4.178 1.00 0.34 C ATOM 0 H ALA A 76 1.533 3.655 2.396 1.00 0.21 H new ATOM 0 HA ALA A 76 -0.917 2.709 3.486 1.00 0.23 H new ATOM 0 HB1 ALA A 76 -0.829 4.779 4.790 1.00 0.34 H new ATOM 0 HB2 ALA A 76 0.735 3.931 4.792 1.00 0.34 H new ATOM 0 HB3 ALA A 76 0.504 5.367 3.768 1.00 0.34 H new ATOM 307 N ASN A 77 -1.042 5.095 1.228 1.00 0.14 N ATOM 308 CA ASN A 77 -1.965 5.736 0.295 1.00 0.16 C ATOM 309 C ASN A 77 -2.732 4.662 -0.471 1.00 0.15 C ATOM 310 O ASN A 77 -3.944 4.753 -0.665 1.00 0.21 O ATOM 311 CB ASN A 77 -1.212 6.644 -0.686 1.00 0.23 C ATOM 312 CG ASN A 77 -2.131 7.362 -1.666 1.00 0.57 C ATOM 313 OD1 ASN A 77 -1.766 7.580 -2.822 1.00 1.32 O ATOM 314 ND2 ASN A 77 -3.313 7.761 -1.212 1.00 1.33 N ATOM 0 H ASN A 77 -0.057 5.307 1.070 1.00 0.14 H new ATOM 0 HA ASN A 77 -2.662 6.355 0.860 1.00 0.16 H new ATOM 0 HB2 ASN A 77 -0.643 7.384 -0.123 1.00 0.23 H new ATOM 0 HB3 ASN A 77 -0.492 6.046 -1.245 1.00 0.23 H new ATOM 0 HD21 ASN A 77 -3.952 8.265 -1.827 1.00 1.33 H new ATOM 0 HD22 ASN A 77 -3.583 7.563 -0.248 1.00 1.33 H new ATOM 321 N HIS A 78 -2.000 3.627 -0.863 1.00 0.13 N ATOM 322 CA HIS A 78 -2.552 2.475 -1.556 1.00 0.15 C ATOM 323 C HIS A 78 -3.684 1.836 -0.753 1.00 0.15 C ATOM 324 O HIS A 78 -4.783 1.621 -1.261 1.00 0.22 O ATOM 325 CB HIS A 78 -1.423 1.462 -1.775 1.00 0.20 C ATOM 326 CG HIS A 78 -1.837 0.171 -2.403 1.00 0.26 C ATOM 327 ND1 HIS A 78 -1.677 -0.121 -3.736 1.00 0.41 N ATOM 328 CD2 HIS A 78 -2.368 -0.936 -1.834 1.00 0.28 C ATOM 329 CE1 HIS A 78 -2.101 -1.370 -3.936 1.00 0.46 C ATOM 330 NE2 HIS A 78 -2.537 -1.915 -2.806 1.00 0.38 N ATOM 0 H HIS A 78 -0.994 3.565 -0.706 1.00 0.13 H new ATOM 0 HA HIS A 78 -2.969 2.793 -2.511 1.00 0.15 H new ATOM 0 HB2 HIS A 78 -0.659 1.923 -2.401 1.00 0.20 H new ATOM 0 HB3 HIS A 78 -0.959 1.247 -0.813 1.00 0.20 H new ATOM 0 HD1 HIS A 78 -1.301 0.506 -4.447 1.00 0.41 H new ATOM 0 HD2 HIS A 78 -2.621 -1.042 -0.789 1.00 0.28 H new ATOM 0 HE1 HIS A 78 -2.091 -1.872 -4.892 1.00 0.46 H new ATOM 338 N ILE A 79 -3.404 1.525 0.500 1.00 0.18 N ATOM 339 CA ILE A 79 -4.367 0.858 1.357 1.00 0.26 C ATOM 340 C ILE A 79 -5.453 1.812 1.851 1.00 0.27 C ATOM 341 O ILE A 79 -6.577 1.393 2.115 1.00 0.34 O ATOM 342 CB ILE A 79 -3.640 0.178 2.523 1.00 0.48 C ATOM 343 CG1 ILE A 79 -2.770 -0.932 1.950 1.00 0.68 C ATOM 344 CG2 ILE A 79 -4.620 -0.370 3.548 1.00 0.49 C ATOM 345 CD1 ILE A 79 -2.031 -1.723 2.985 1.00 0.70 C ATOM 0 H ILE A 79 -2.510 1.726 0.949 1.00 0.18 H new ATOM 0 HA ILE A 79 -4.876 0.094 0.769 1.00 0.26 H new ATOM 0 HB ILE A 79 -3.022 0.908 3.046 1.00 0.48 H new ATOM 0 HG12 ILE A 79 -3.398 -1.609 1.370 1.00 0.68 H new ATOM 0 HG13 ILE A 79 -2.049 -0.495 1.259 1.00 0.68 H new ATOM 0 HG21 ILE A 79 -4.069 -0.845 4.360 1.00 0.49 H new ATOM 0 HG22 ILE A 79 -5.223 0.446 3.947 1.00 0.49 H new ATOM 0 HG23 ILE A 79 -5.271 -1.104 3.073 1.00 0.49 H new ATOM 0 HD11 ILE A 79 -1.435 -2.494 2.497 1.00 0.70 H new ATOM 0 HD12 ILE A 79 -1.375 -1.060 3.550 1.00 0.70 H new ATOM 0 HD13 ILE A 79 -2.745 -2.192 3.663 1.00 0.70 H new ATOM 357 N ARG A 80 -5.132 3.092 1.962 1.00 0.28 N ATOM 358 CA ARG A 80 -6.139 4.088 2.236 1.00 0.38 C ATOM 359 C ARG A 80 -7.069 4.261 1.037 1.00 0.43 C ATOM 360 O ARG A 80 -8.189 4.751 1.170 1.00 0.58 O ATOM 361 CB ARG A 80 -5.464 5.385 2.615 1.00 0.47 C ATOM 362 CG ARG A 80 -4.870 5.320 4.004 1.00 0.74 C ATOM 363 CD ARG A 80 -4.171 6.603 4.388 1.00 1.32 C ATOM 364 NE ARG A 80 -3.425 6.441 5.631 1.00 2.27 N ATOM 365 CZ ARG A 80 -2.635 7.370 6.164 1.00 3.19 C ATOM 366 NH1 ARG A 80 -2.544 8.573 5.605 1.00 3.47 N ATOM 367 NH2 ARG A 80 -1.956 7.102 7.273 1.00 4.21 N ATOM 0 H ARG A 80 -4.185 3.458 1.866 1.00 0.28 H new ATOM 0 HA ARG A 80 -6.758 3.763 3.072 1.00 0.38 H new ATOM 0 HB2 ARG A 80 -4.679 5.611 1.893 1.00 0.47 H new ATOM 0 HB3 ARG A 80 -6.187 6.200 2.566 1.00 0.47 H new ATOM 0 HG2 ARG A 80 -5.660 5.109 4.725 1.00 0.74 H new ATOM 0 HG3 ARG A 80 -4.162 4.493 4.056 1.00 0.74 H new ATOM 0 HD2 ARG A 80 -3.493 6.905 3.590 1.00 1.32 H new ATOM 0 HD3 ARG A 80 -4.905 7.401 4.502 1.00 1.32 H new ATOM 0 HE ARG A 80 -3.515 5.554 6.126 1.00 2.27 H new ATOM 0 HH11 ARG A 80 -3.081 8.787 4.764 1.00 3.47 H new ATOM 0 HH12 ARG A 80 -1.937 9.282 6.017 1.00 3.47 H new ATOM 0 HH21 ARG A 80 -2.041 6.186 7.714 1.00 4.21 H new ATOM 0 HH22 ARG A 80 -1.350 7.812 7.684 1.00 4.21 H new ATOM 381 N HIS A 81 -6.603 3.833 -0.135 1.00 0.41 N ATOM 382 CA HIS A 81 -7.442 3.793 -1.332 1.00 0.53 C ATOM 383 C HIS A 81 -8.341 2.556 -1.293 1.00 0.51 C ATOM 384 O HIS A 81 -9.217 2.371 -2.137 1.00 0.64 O ATOM 385 CB HIS A 81 -6.571 3.802 -2.599 1.00 0.65 C ATOM 386 CG HIS A 81 -7.346 3.930 -3.876 1.00 1.29 C ATOM 387 ND1 HIS A 81 -7.908 5.113 -4.295 1.00 2.21 N ATOM 388 CD2 HIS A 81 -7.648 3.014 -4.831 1.00 1.98 C ATOM 389 CE1 HIS A 81 -8.520 4.924 -5.447 1.00 2.90 C ATOM 390 NE2 HIS A 81 -8.380 3.661 -5.796 1.00 2.72 N ATOM 0 H HIS A 81 -5.647 3.508 -0.282 1.00 0.41 H new ATOM 0 HA HIS A 81 -8.074 4.681 -1.355 1.00 0.53 H new ATOM 0 HB2 HIS A 81 -5.862 4.627 -2.533 1.00 0.65 H new ATOM 0 HB3 HIS A 81 -5.987 2.882 -2.632 1.00 0.65 H new ATOM 0 HD2 HIS A 81 -7.366 1.972 -4.832 1.00 1.98 H new ATOM 0 HE1 HIS A 81 -9.048 5.679 -6.011 1.00 2.90 H new ATOM 0 HE2 HIS A 81 -8.754 3.234 -6.644 1.00 2.72 H new ATOM 399 N HIS A 82 -8.105 1.707 -0.300 1.00 0.45 N ATOM 400 CA HIS A 82 -8.957 0.552 -0.045 1.00 0.51 C ATOM 401 C HIS A 82 -10.107 0.942 0.886 1.00 0.76 C ATOM 402 O HIS A 82 -10.902 0.097 1.297 1.00 0.92 O ATOM 403 CB HIS A 82 -8.146 -0.600 0.573 1.00 0.46 C ATOM 404 CG HIS A 82 -7.473 -1.504 -0.411 1.00 0.37 C ATOM 405 ND1 HIS A 82 -7.886 -2.793 -0.672 1.00 0.71 N ATOM 406 CD2 HIS A 82 -6.365 -1.308 -1.164 1.00 0.71 C ATOM 407 CE1 HIS A 82 -7.023 -3.334 -1.547 1.00 0.51 C ATOM 408 NE2 HIS A 82 -6.088 -2.471 -1.875 1.00 0.61 N ATOM 0 H HIS A 82 -7.322 1.799 0.348 1.00 0.45 H new ATOM 0 HA HIS A 82 -9.367 0.212 -0.996 1.00 0.51 H new ATOM 0 HB2 HIS A 82 -7.387 -0.177 1.231 1.00 0.46 H new ATOM 0 HB3 HIS A 82 -8.811 -1.198 1.196 1.00 0.46 H new ATOM 0 HD1 HIS A 82 -8.703 -3.254 -0.271 1.00 0.71 H new ATOM 0 HD2 HIS A 82 -5.789 -0.395 -1.206 1.00 0.71 H new ATOM 0 HE1 HIS A 82 -7.089 -4.342 -1.929 1.00 0.51 H new ATOM 416 N ASP A 83 -10.183 2.226 1.217 1.00 1.24 N ATOM 417 CA ASP A 83 -11.237 2.744 2.084 1.00 1.60 C ATOM 418 C ASP A 83 -12.328 3.401 1.245 1.00 1.90 C ATOM 419 O ASP A 83 -12.098 4.521 0.740 1.00 2.37 O ATOM 420 CB ASP A 83 -10.656 3.749 3.086 1.00 2.37 C ATOM 421 CG ASP A 83 -11.710 4.352 3.998 1.00 2.92 C ATOM 422 OD1 ASP A 83 -12.131 3.672 4.955 1.00 3.43 O ATOM 423 OD2 ASP A 83 -12.106 5.513 3.777 1.00 3.31 O ATOM 424 OXT ASP A 83 -13.400 2.785 1.068 1.00 2.40 O ATOM 0 H ASP A 83 -9.522 2.933 0.895 1.00 1.24 H new ATOM 0 HA ASP A 83 -11.674 1.915 2.640 1.00 1.60 H new ATOM 0 HB2 ASP A 83 -9.899 3.253 3.693 1.00 2.37 H new ATOM 0 HB3 ASP A 83 -10.154 4.549 2.541 1.00 2.37 H new TER 429 ASP A 83 HETATM 430 ZN ZN A 101 -4.186 -3.040 -2.166 1.00 0.41 ZN