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+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00851) USER MOD Single : A 71 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 72 SER OG : rot 84:sc= 0.644 USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 74 GLN : amide:sc= -0.255 X(o=-0.26,f=-0.55) USER MOD Single : A 77 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 81 HIS : no HD1:sc= -0.078 X(o=-0.078,f=-0.092) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 58 11.432 -3.651 0.008 1.00 2.44 N ATOM 2 CA LYS A 58 11.027 -2.853 1.185 1.00 2.05 C ATOM 3 C LYS A 58 9.914 -3.571 1.935 1.00 1.48 C ATOM 4 O LYS A 58 9.092 -4.253 1.322 1.00 1.62 O ATOM 5 CB LYS A 58 10.559 -1.461 0.745 1.00 2.53 C ATOM 6 CG LYS A 58 11.595 -0.697 -0.062 1.00 3.35 C ATOM 7 CD LYS A 58 12.876 -0.479 0.730 1.00 3.98 C ATOM 8 CE LYS A 58 13.980 0.099 -0.144 1.00 4.80 C ATOM 9 NZ LYS A 58 15.253 0.267 0.606 1.00 5.35 N ATOM 0 HA LYS A 58 11.884 -2.737 1.848 1.00 2.05 H new ATOM 0 HB2 LYS A 58 9.651 -1.563 0.151 1.00 2.53 H new ATOM 0 HB3 LYS A 58 10.298 -0.879 1.629 1.00 2.53 H new ATOM 0 HG2 LYS A 58 11.821 -1.246 -0.976 1.00 3.35 H new ATOM 0 HG3 LYS A 58 11.184 0.267 -0.362 1.00 3.35 H new ATOM 0 HD2 LYS A 58 12.680 0.195 1.563 1.00 3.98 H new ATOM 0 HD3 LYS A 58 13.207 -1.426 1.157 1.00 3.98 H new ATOM 0 HE2 LYS A 58 14.146 -0.557 -0.999 1.00 4.80 H new ATOM 0 HE3 LYS A 58 13.662 1.064 -0.539 1.00 4.80 H new ATOM 0 HZ1 LYS A 58 15.978 0.663 -0.025 1.00 5.35 H new ATOM 0 HZ2 LYS A 58 15.101 0.913 1.407 1.00 5.35 H new ATOM 0 HZ3 LYS A 58 15.571 -0.657 0.962 1.00 5.35 H new ATOM 23 N PRO A 59 9.868 -3.433 3.269 1.00 1.15 N ATOM 24 CA PRO A 59 8.855 -4.094 4.103 1.00 1.02 C ATOM 25 C PRO A 59 7.488 -3.420 4.008 1.00 0.77 C ATOM 26 O PRO A 59 6.848 -3.133 5.023 1.00 1.03 O ATOM 27 CB PRO A 59 9.429 -3.948 5.509 1.00 1.43 C ATOM 28 CG PRO A 59 10.203 -2.683 5.457 1.00 1.62 C ATOM 29 CD PRO A 59 10.803 -2.625 4.079 1.00 1.49 C ATOM 0 HA PRO A 59 8.677 -5.125 3.798 1.00 1.02 H new ATOM 0 HB2 PRO A 59 8.639 -3.901 6.259 1.00 1.43 H new ATOM 0 HB3 PRO A 59 10.065 -4.794 5.769 1.00 1.43 H new ATOM 0 HG2 PRO A 59 9.559 -1.823 5.639 1.00 1.62 H new ATOM 0 HG3 PRO A 59 10.979 -2.668 6.222 1.00 1.62 H new ATOM 0 HD2 PRO A 59 10.872 -1.601 3.713 1.00 1.49 H new ATOM 0 HD3 PRO A 59 11.812 -3.038 4.061 1.00 1.49 H new ATOM 37 N TYR A 60 7.043 -3.175 2.785 1.00 0.55 N ATOM 38 CA TYR A 60 5.806 -2.454 2.551 1.00 0.38 C ATOM 39 C TYR A 60 5.007 -3.082 1.419 1.00 0.31 C ATOM 40 O TYR A 60 5.164 -2.729 0.252 1.00 0.36 O ATOM 41 CB TYR A 60 6.111 -0.987 2.242 1.00 0.57 C ATOM 42 CG TYR A 60 6.594 -0.219 3.443 1.00 0.78 C ATOM 43 CD1 TYR A 60 5.706 0.254 4.401 1.00 0.90 C ATOM 44 CD2 TYR A 60 7.942 0.042 3.609 1.00 1.01 C ATOM 45 CE1 TYR A 60 6.156 0.968 5.493 1.00 1.14 C ATOM 46 CE2 TYR A 60 8.400 0.754 4.696 1.00 1.21 C ATOM 47 CZ TYR A 60 7.466 1.180 5.676 1.00 1.25 C ATOM 48 OH TYR A 60 7.958 1.932 6.721 1.00 1.48 O ATOM 0 H TYR A 60 7.526 -3.468 1.935 1.00 0.55 H new ATOM 0 HA TYR A 60 5.199 -2.511 3.455 1.00 0.38 H new ATOM 0 HB2 TYR A 60 6.866 -0.936 1.458 1.00 0.57 H new ATOM 0 HB3 TYR A 60 5.213 -0.510 1.850 1.00 0.57 H new ATOM 0 HD1 TYR A 60 4.649 0.060 4.290 1.00 0.90 H new ATOM 0 HD2 TYR A 60 8.647 -0.318 2.875 1.00 1.01 H new ATOM 0 HE1 TYR A 60 5.446 1.359 6.206 1.00 1.14 H new ATOM 0 HE2 TYR A 60 9.450 0.984 4.800 1.00 1.21 H new ATOM 0 HH TYR A 60 8.936 1.961 6.671 1.00 1.48 H new ATOM 58 N VAL A 61 4.157 -4.031 1.771 1.00 0.28 N ATOM 59 CA VAL A 61 3.274 -4.658 0.813 1.00 0.24 C ATOM 60 C VAL A 61 1.846 -4.597 1.323 1.00 0.23 C ATOM 61 O VAL A 61 1.601 -4.726 2.524 1.00 0.32 O ATOM 62 CB VAL A 61 3.656 -6.134 0.569 1.00 0.31 C ATOM 63 CG1 VAL A 61 2.808 -6.729 -0.540 1.00 0.91 C ATOM 64 CG2 VAL A 61 5.125 -6.257 0.227 1.00 1.04 C ATOM 0 H VAL A 61 4.062 -4.384 2.723 1.00 0.28 H new ATOM 0 HA VAL A 61 3.367 -4.118 -0.129 1.00 0.24 H new ATOM 0 HB VAL A 61 3.467 -6.689 1.488 1.00 0.31 H new ATOM 0 HG11 VAL A 61 3.092 -7.770 -0.697 1.00 0.91 H new ATOM 0 HG12 VAL A 61 1.756 -6.679 -0.260 1.00 0.91 H new ATOM 0 HG13 VAL A 61 2.966 -6.167 -1.460 1.00 0.91 H new ATOM 0 HG21 VAL A 61 5.373 -7.305 0.059 1.00 1.04 H new ATOM 0 HG22 VAL A 61 5.338 -5.685 -0.676 1.00 1.04 H new ATOM 0 HG23 VAL A 61 5.724 -5.870 1.051 1.00 1.04 H new ATOM 74 N CYS A 62 0.914 -4.377 0.420 1.00 0.19 N ATOM 75 CA CYS A 62 -0.490 -4.421 0.769 1.00 0.24 C ATOM 76 C CYS A 62 -0.890 -5.865 0.979 1.00 0.27 C ATOM 77 O CYS A 62 -1.271 -6.538 0.032 1.00 0.26 O ATOM 78 CB CYS A 62 -1.350 -3.813 -0.343 1.00 0.23 C ATOM 79 SG CYS A 62 -3.121 -3.747 -0.003 1.00 0.38 S ATOM 0 H CYS A 62 1.103 -4.166 -0.560 1.00 0.19 H new ATOM 0 HA CYS A 62 -0.648 -3.842 1.679 1.00 0.24 H new ATOM 0 HB2 CYS A 62 -0.997 -2.801 -0.540 1.00 0.23 H new ATOM 0 HB3 CYS A 62 -1.194 -4.388 -1.256 1.00 0.23 H new ATOM 84 N GLU A 63 -0.797 -6.345 2.207 1.00 0.42 N ATOM 85 CA GLU A 63 -1.204 -7.708 2.520 1.00 0.54 C ATOM 86 C GLU A 63 -2.670 -7.897 2.157 1.00 0.46 C ATOM 87 O GLU A 63 -3.139 -9.015 1.945 1.00 0.50 O ATOM 88 CB GLU A 63 -0.983 -8.001 4.004 1.00 0.80 C ATOM 89 CG GLU A 63 0.475 -7.938 4.425 1.00 1.71 C ATOM 90 CD GLU A 63 1.298 -9.075 3.851 1.00 2.18 C ATOM 91 OE1 GLU A 63 1.847 -8.927 2.738 1.00 2.53 O ATOM 92 OE2 GLU A 63 1.411 -10.121 4.524 1.00 2.79 O ATOM 0 H GLU A 63 -0.444 -5.814 3.003 1.00 0.42 H new ATOM 0 HA GLU A 63 -0.599 -8.404 1.939 1.00 0.54 H new ATOM 0 HB2 GLU A 63 -1.555 -7.286 4.596 1.00 0.80 H new ATOM 0 HB3 GLU A 63 -1.376 -8.991 4.233 1.00 0.80 H new ATOM 0 HG2 GLU A 63 0.901 -6.988 4.104 1.00 1.71 H new ATOM 0 HG3 GLU A 63 0.536 -7.963 5.513 1.00 1.71 H new ATOM 99 N ARG A 64 -3.377 -6.776 2.067 1.00 0.40 N ATOM 100 CA ARG A 64 -4.780 -6.767 1.726 1.00 0.39 C ATOM 101 C ARG A 64 -5.042 -7.199 0.274 1.00 0.32 C ATOM 102 O ARG A 64 -6.003 -7.926 0.028 1.00 0.45 O ATOM 103 CB ARG A 64 -5.368 -5.386 2.010 1.00 0.50 C ATOM 104 CG ARG A 64 -5.149 -4.939 3.446 1.00 0.63 C ATOM 105 CD ARG A 64 -5.890 -3.651 3.765 1.00 0.82 C ATOM 106 NE ARG A 64 -7.338 -3.802 3.616 1.00 1.53 N ATOM 107 CZ ARG A 64 -8.247 -3.055 4.252 1.00 1.79 C ATOM 108 NH1 ARG A 64 -7.864 -2.129 5.128 1.00 1.41 N ATOM 109 NH2 ARG A 64 -9.539 -3.246 4.009 1.00 2.77 N ATOM 0 H ARG A 64 -2.984 -5.849 2.231 1.00 0.40 H new ATOM 0 HA ARG A 64 -5.279 -7.506 2.352 1.00 0.39 H new ATOM 0 HB2 ARG A 64 -4.918 -4.658 1.335 1.00 0.50 H new ATOM 0 HB3 ARG A 64 -6.437 -5.400 1.797 1.00 0.50 H new ATOM 0 HG2 ARG A 64 -5.481 -5.725 4.124 1.00 0.63 H new ATOM 0 HG3 ARG A 64 -4.083 -4.796 3.622 1.00 0.63 H new ATOM 0 HD2 ARG A 64 -5.660 -3.343 4.785 1.00 0.82 H new ATOM 0 HD3 ARG A 64 -5.538 -2.857 3.106 1.00 0.82 H new ATOM 0 HE ARG A 64 -7.677 -4.527 2.984 1.00 1.53 H new ATOM 0 HH11 ARG A 64 -6.872 -1.986 5.318 1.00 1.41 H new ATOM 0 HH12 ARG A 64 -8.562 -1.563 5.610 1.00 1.41 H new ATOM 0 HH21 ARG A 64 -9.832 -3.959 3.341 1.00 2.77 H new ATOM 0 HH22 ARG A 64 -10.238 -2.680 4.490 1.00 2.77 H new ATOM 123 N CYS A 65 -4.224 -6.773 -0.706 1.00 0.22 N ATOM 124 CA CYS A 65 -4.476 -7.239 -2.079 1.00 0.22 C ATOM 125 C CYS A 65 -3.214 -7.740 -2.784 1.00 0.19 C ATOM 126 O CYS A 65 -3.282 -8.244 -3.905 1.00 0.34 O ATOM 127 CB CYS A 65 -5.151 -6.154 -2.918 1.00 0.30 C ATOM 128 SG CYS A 65 -4.064 -4.811 -3.421 1.00 0.37 S ATOM 0 H CYS A 65 -3.429 -6.145 -0.586 1.00 0.22 H new ATOM 0 HA CYS A 65 -5.151 -8.090 -1.986 1.00 0.22 H new ATOM 0 HB2 CYS A 65 -5.575 -6.614 -3.810 1.00 0.30 H new ATOM 0 HB3 CYS A 65 -5.982 -5.737 -2.349 1.00 0.30 H new ATOM 133 N GLY A 66 -2.072 -7.603 -2.132 1.00 0.14 N ATOM 134 CA GLY A 66 -0.832 -8.115 -2.684 1.00 0.19 C ATOM 135 C GLY A 66 0.071 -7.038 -3.260 1.00 0.22 C ATOM 136 O GLY A 66 1.277 -7.238 -3.361 1.00 0.43 O ATOM 0 H GLY A 66 -1.979 -7.144 -1.226 1.00 0.14 H new ATOM 0 HA2 GLY A 66 -0.291 -8.651 -1.904 1.00 0.19 H new ATOM 0 HA3 GLY A 66 -1.064 -8.838 -3.466 1.00 0.19 H new ATOM 140 N LYS A 67 -0.498 -5.898 -3.643 1.00 0.18 N ATOM 141 CA LYS A 67 0.287 -4.839 -4.282 1.00 0.22 C ATOM 142 C LYS A 67 1.262 -4.189 -3.303 1.00 0.21 C ATOM 143 O LYS A 67 0.860 -3.633 -2.285 1.00 0.28 O ATOM 144 CB LYS A 67 -0.641 -3.787 -4.879 1.00 0.30 C ATOM 145 CG LYS A 67 -1.357 -4.255 -6.132 1.00 0.42 C ATOM 146 CD LYS A 67 -2.499 -3.330 -6.492 1.00 1.31 C ATOM 147 CE LYS A 67 -3.045 -3.626 -7.879 1.00 1.76 C ATOM 148 NZ LYS A 67 -3.630 -4.991 -7.973 1.00 2.07 N ATOM 0 H LYS A 67 -1.488 -5.682 -3.525 1.00 0.18 H new ATOM 0 HA LYS A 67 0.875 -5.295 -5.079 1.00 0.22 H new ATOM 0 HB2 LYS A 67 -1.381 -3.501 -4.132 1.00 0.30 H new ATOM 0 HB3 LYS A 67 -0.062 -2.893 -5.113 1.00 0.30 H new ATOM 0 HG2 LYS A 67 -0.650 -4.303 -6.961 1.00 0.42 H new ATOM 0 HG3 LYS A 67 -1.738 -5.265 -5.980 1.00 0.42 H new ATOM 0 HD2 LYS A 67 -3.297 -3.434 -5.757 1.00 1.31 H new ATOM 0 HD3 LYS A 67 -2.158 -2.296 -6.448 1.00 1.31 H new ATOM 0 HE2 LYS A 67 -3.806 -2.888 -8.133 1.00 1.76 H new ATOM 0 HE3 LYS A 67 -2.245 -3.524 -8.612 1.00 1.76 H new ATOM 0 HZ1 LYS A 67 -4.035 -5.131 -8.921 1.00 2.07 H new ATOM 0 HZ2 LYS A 67 -2.887 -5.699 -7.806 1.00 2.07 H new ATOM 0 HZ3 LYS A 67 -4.377 -5.098 -7.258 1.00 2.07 H new ATOM 162 N ARG A 68 2.544 -4.267 -3.621 1.00 0.30 N ATOM 163 CA ARG A 68 3.583 -3.720 -2.764 1.00 0.34 C ATOM 164 C ARG A 68 4.025 -2.337 -3.231 1.00 0.26 C ATOM 165 O ARG A 68 3.795 -1.950 -4.380 1.00 0.31 O ATOM 166 CB ARG A 68 4.775 -4.665 -2.730 1.00 0.56 C ATOM 167 CG ARG A 68 5.336 -4.960 -4.092 1.00 0.83 C ATOM 168 CD ARG A 68 6.543 -5.881 -4.026 1.00 0.81 C ATOM 169 NE ARG A 68 6.194 -7.200 -3.498 1.00 1.47 N ATOM 170 CZ ARG A 68 7.069 -8.192 -3.323 1.00 2.02 C ATOM 171 NH1 ARG A 68 8.341 -8.027 -3.663 1.00 2.22 N ATOM 172 NH2 ARG A 68 6.662 -9.349 -2.813 1.00 2.91 N ATOM 0 H ARG A 68 2.892 -4.707 -4.473 1.00 0.30 H new ATOM 0 HA ARG A 68 3.171 -3.616 -1.760 1.00 0.34 H new ATOM 0 HB2 ARG A 68 5.558 -4.230 -2.108 1.00 0.56 H new ATOM 0 HB3 ARG A 68 4.475 -5.600 -2.257 1.00 0.56 H new ATOM 0 HG2 ARG A 68 4.564 -5.419 -4.710 1.00 0.83 H new ATOM 0 HG3 ARG A 68 5.619 -4.026 -4.577 1.00 0.83 H new ATOM 0 HD2 ARG A 68 6.971 -5.990 -5.022 1.00 0.81 H new ATOM 0 HD3 ARG A 68 7.310 -5.430 -3.397 1.00 0.81 H new ATOM 0 HE ARG A 68 5.220 -7.372 -3.248 1.00 1.47 H new ATOM 0 HH11 ARG A 68 8.652 -7.140 -4.059 1.00 2.22 H new ATOM 0 HH12 ARG A 68 9.008 -8.787 -3.528 1.00 2.22 H new ATOM 0 HH21 ARG A 68 5.683 -9.477 -2.556 1.00 2.91 H new ATOM 0 HH22 ARG A 68 7.328 -10.109 -2.678 1.00 2.91 H new ATOM 186 N PHE A 69 4.673 -1.610 -2.329 1.00 0.24 N ATOM 187 CA PHE A 69 5.113 -0.247 -2.575 1.00 0.23 C ATOM 188 C PHE A 69 6.385 0.017 -1.804 1.00 0.26 C ATOM 189 O PHE A 69 6.557 -0.437 -0.679 1.00 0.46 O ATOM 190 CB PHE A 69 4.035 0.760 -2.172 1.00 0.29 C ATOM 191 CG PHE A 69 2.859 0.775 -3.103 1.00 0.32 C ATOM 192 CD1 PHE A 69 2.873 1.545 -4.254 1.00 0.43 C ATOM 193 CD2 PHE A 69 1.727 0.033 -2.811 1.00 0.40 C ATOM 194 CE1 PHE A 69 1.780 1.571 -5.097 1.00 0.53 C ATOM 195 CE2 PHE A 69 0.632 0.051 -3.653 1.00 0.48 C ATOM 196 CZ PHE A 69 0.706 0.779 -4.859 1.00 0.52 C ATOM 0 H PHE A 69 4.909 -1.955 -1.399 1.00 0.24 H new ATOM 0 HA PHE A 69 5.300 -0.129 -3.642 1.00 0.23 H new ATOM 0 HB2 PHE A 69 3.689 0.528 -1.165 1.00 0.29 H new ATOM 0 HB3 PHE A 69 4.474 1.757 -2.136 1.00 0.29 H new ATOM 0 HD1 PHE A 69 3.748 2.131 -4.495 1.00 0.43 H new ATOM 0 HD2 PHE A 69 1.700 -0.567 -1.914 1.00 0.40 H new ATOM 0 HE1 PHE A 69 1.781 2.228 -5.954 1.00 0.53 H new ATOM 0 HE2 PHE A 69 -0.268 -0.485 -3.392 1.00 0.48 H new ATOM 0 HZ PHE A 69 -0.088 0.706 -5.588 1.00 0.52 H new ATOM 206 N VAL A 70 7.277 0.738 -2.438 1.00 0.25 N ATOM 207 CA VAL A 70 8.555 1.055 -1.880 1.00 0.31 C ATOM 208 C VAL A 70 8.422 2.178 -0.860 1.00 0.27 C ATOM 209 O VAL A 70 9.161 2.236 0.122 1.00 0.33 O ATOM 210 CB VAL A 70 9.508 1.471 -3.012 1.00 0.42 C ATOM 211 CG1 VAL A 70 10.813 1.970 -2.457 1.00 0.55 C ATOM 212 CG2 VAL A 70 9.739 0.313 -3.967 1.00 0.71 C ATOM 0 H VAL A 70 7.127 1.124 -3.370 1.00 0.25 H new ATOM 0 HA VAL A 70 8.957 0.179 -1.371 1.00 0.31 H new ATOM 0 HB VAL A 70 9.043 2.286 -3.566 1.00 0.42 H new ATOM 0 HG11 VAL A 70 11.471 2.258 -3.277 1.00 0.55 H new ATOM 0 HG12 VAL A 70 10.630 2.834 -1.818 1.00 0.55 H new ATOM 0 HG13 VAL A 70 11.286 1.180 -1.873 1.00 0.55 H new ATOM 0 HG21 VAL A 70 10.416 0.626 -4.762 1.00 0.71 H new ATOM 0 HG22 VAL A 70 10.179 -0.524 -3.424 1.00 0.71 H new ATOM 0 HG23 VAL A 70 8.788 0.004 -4.401 1.00 0.71 H new ATOM 222 N GLN A 71 7.466 3.064 -1.097 1.00 0.22 N ATOM 223 CA GLN A 71 7.248 4.188 -0.245 1.00 0.22 C ATOM 224 C GLN A 71 6.142 3.878 0.750 1.00 0.21 C ATOM 225 O GLN A 71 5.060 3.432 0.362 1.00 0.20 O ATOM 226 CB GLN A 71 6.846 5.356 -1.124 1.00 0.29 C ATOM 227 CG GLN A 71 7.778 5.570 -2.304 1.00 0.48 C ATOM 228 CD GLN A 71 7.451 6.826 -3.086 1.00 1.22 C ATOM 229 OE1 GLN A 71 6.658 6.799 -4.029 1.00 1.90 O ATOM 230 NE2 GLN A 71 8.062 7.933 -2.697 1.00 1.98 N ATOM 0 H GLN A 71 6.827 3.010 -1.890 1.00 0.22 H new ATOM 0 HA GLN A 71 8.152 4.426 0.316 1.00 0.22 H new ATOM 0 HB2 GLN A 71 5.834 5.191 -1.495 1.00 0.29 H new ATOM 0 HB3 GLN A 71 6.821 6.264 -0.521 1.00 0.29 H new ATOM 0 HG2 GLN A 71 8.805 5.628 -1.945 1.00 0.48 H new ATOM 0 HG3 GLN A 71 7.721 4.708 -2.968 1.00 0.48 H new ATOM 0 HE21 GLN A 71 8.711 7.908 -1.911 1.00 1.98 H new ATOM 0 HE22 GLN A 71 7.884 8.812 -3.184 1.00 1.98 H new ATOM 239 N SER A 72 6.418 4.119 2.029 1.00 0.28 N ATOM 240 CA SER A 72 5.427 3.927 3.077 1.00 0.34 C ATOM 241 C SER A 72 4.221 4.810 2.796 1.00 0.28 C ATOM 242 O SER A 72 3.075 4.385 2.946 1.00 0.33 O ATOM 243 CB SER A 72 6.024 4.258 4.453 1.00 0.46 C ATOM 244 OG SER A 72 5.107 3.973 5.499 1.00 1.52 O ATOM 0 H SER A 72 7.324 4.449 2.363 1.00 0.28 H new ATOM 0 HA SER A 72 5.115 2.883 3.087 1.00 0.34 H new ATOM 0 HB2 SER A 72 6.938 3.683 4.602 1.00 0.46 H new ATOM 0 HB3 SER A 72 6.301 5.312 4.487 1.00 0.46 H new ATOM 0 HG SER A 72 5.162 3.023 5.732 1.00 1.52 H new ATOM 250 N SER A 73 4.496 6.032 2.347 1.00 0.25 N ATOM 251 CA SER A 73 3.453 6.968 1.968 1.00 0.29 C ATOM 252 C SER A 73 2.590 6.379 0.855 1.00 0.24 C ATOM 253 O SER A 73 1.367 6.374 0.949 1.00 0.24 O ATOM 254 CB SER A 73 4.088 8.291 1.520 1.00 0.39 C ATOM 255 OG SER A 73 3.128 9.184 0.982 1.00 1.39 O ATOM 0 H SER A 73 5.443 6.395 2.238 1.00 0.25 H new ATOM 0 HA SER A 73 2.811 7.159 2.828 1.00 0.29 H new ATOM 0 HB2 SER A 73 4.585 8.761 2.369 1.00 0.39 H new ATOM 0 HB3 SER A 73 4.856 8.090 0.773 1.00 0.39 H new ATOM 0 HG SER A 73 3.571 10.015 0.710 1.00 1.39 H new ATOM 261 N GLN A 74 3.237 5.816 -0.161 1.00 0.21 N ATOM 262 CA GLN A 74 2.543 5.337 -1.342 1.00 0.22 C ATOM 263 C GLN A 74 1.718 4.120 -0.974 1.00 0.17 C ATOM 264 O GLN A 74 0.593 3.944 -1.440 1.00 0.16 O ATOM 265 CB GLN A 74 3.551 4.980 -2.438 1.00 0.26 C ATOM 266 CG GLN A 74 2.949 4.934 -3.830 1.00 0.95 C ATOM 267 CD GLN A 74 2.404 6.276 -4.270 1.00 1.40 C ATOM 268 OE1 GLN A 74 1.235 6.586 -4.047 1.00 2.23 O ATOM 269 NE2 GLN A 74 3.251 7.080 -4.892 1.00 1.85 N ATOM 0 H GLN A 74 4.248 5.682 -0.185 1.00 0.21 H new ATOM 0 HA GLN A 74 1.886 6.120 -1.720 1.00 0.22 H new ATOM 0 HB2 GLN A 74 4.361 5.710 -2.426 1.00 0.26 H new ATOM 0 HB3 GLN A 74 3.993 4.010 -2.211 1.00 0.26 H new ATOM 0 HG2 GLN A 74 3.707 4.603 -4.540 1.00 0.95 H new ATOM 0 HG3 GLN A 74 2.148 4.195 -3.852 1.00 0.95 H new ATOM 0 HE21 GLN A 74 4.212 6.780 -5.055 1.00 1.85 H new ATOM 0 HE22 GLN A 74 2.943 7.999 -5.208 1.00 1.85 H new ATOM 278 N LEU A 75 2.289 3.290 -0.116 1.00 0.19 N ATOM 279 CA LEU A 75 1.598 2.120 0.379 1.00 0.22 C ATOM 280 C LEU A 75 0.378 2.524 1.169 1.00 0.18 C ATOM 281 O LEU A 75 -0.736 2.096 0.880 1.00 0.20 O ATOM 282 CB LEU A 75 2.516 1.291 1.278 1.00 0.36 C ATOM 283 CG LEU A 75 1.808 0.129 1.957 1.00 0.75 C ATOM 284 CD1 LEU A 75 1.381 -0.858 0.908 1.00 0.54 C ATOM 285 CD2 LEU A 75 2.683 -0.532 3.003 1.00 1.87 C ATOM 0 H LEU A 75 3.233 3.409 0.251 1.00 0.19 H new ATOM 0 HA LEU A 75 1.297 1.522 -0.481 1.00 0.22 H new ATOM 0 HB2 LEU A 75 3.343 0.905 0.682 1.00 0.36 H new ATOM 0 HB3 LEU A 75 2.948 1.939 2.041 1.00 0.36 H new ATOM 0 HG LEU A 75 0.932 0.509 2.482 1.00 0.75 H new ATOM 0 HD11 LEU A 75 0.872 -1.696 1.383 1.00 0.54 H new ATOM 0 HD12 LEU A 75 0.703 -0.372 0.206 1.00 0.54 H new ATOM 0 HD13 LEU A 75 2.258 -1.222 0.373 1.00 0.54 H new ATOM 0 HD21 LEU A 75 2.139 -1.357 3.464 1.00 1.87 H new ATOM 0 HD22 LEU A 75 3.589 -0.913 2.532 1.00 1.87 H new ATOM 0 HD23 LEU A 75 2.951 0.198 3.767 1.00 1.87 H new ATOM 297 N ALA A 76 0.619 3.321 2.186 1.00 0.21 N ATOM 298 CA ALA A 76 -0.448 3.853 3.013 1.00 0.23 C ATOM 299 C ALA A 76 -1.480 4.555 2.152 1.00 0.15 C ATOM 300 O ALA A 76 -2.672 4.413 2.388 1.00 0.19 O ATOM 301 CB ALA A 76 0.104 4.793 4.074 1.00 0.34 C ATOM 0 H ALA A 76 1.554 3.619 2.464 1.00 0.21 H new ATOM 0 HA ALA A 76 -0.934 3.022 3.525 1.00 0.23 H new ATOM 0 HB1 ALA A 76 -0.716 5.178 4.681 1.00 0.34 H new ATOM 0 HB2 ALA A 76 0.804 4.252 4.711 1.00 0.34 H new ATOM 0 HB3 ALA A 76 0.620 5.623 3.592 1.00 0.34 H new ATOM 307 N ASN A 77 -1.025 5.286 1.137 1.00 0.14 N ATOM 308 CA ASN A 77 -1.948 5.902 0.187 1.00 0.16 C ATOM 309 C ASN A 77 -2.857 4.834 -0.407 1.00 0.15 C ATOM 310 O ASN A 77 -4.088 4.940 -0.362 1.00 0.21 O ATOM 311 CB ASN A 77 -1.180 6.619 -0.930 1.00 0.23 C ATOM 312 CG ASN A 77 -2.096 7.211 -1.990 1.00 0.57 C ATOM 313 OD1 ASN A 77 -2.456 6.548 -2.963 1.00 1.32 O ATOM 314 ND2 ASN A 77 -2.463 8.471 -1.820 1.00 1.33 N ATOM 0 H ASN A 77 -0.038 5.465 0.952 1.00 0.14 H new ATOM 0 HA ASN A 77 -2.552 6.640 0.714 1.00 0.16 H new ATOM 0 HB2 ASN A 77 -0.574 7.414 -0.495 1.00 0.23 H new ATOM 0 HB3 ASN A 77 -0.493 5.916 -1.401 1.00 0.23 H new ATOM 0 HD21 ASN A 77 -3.064 8.924 -2.508 1.00 1.33 H new ATOM 0 HD22 ASN A 77 -2.145 8.989 -1.001 1.00 1.33 H new ATOM 321 N HIS A 78 -2.236 3.768 -0.889 1.00 0.13 N ATOM 322 CA HIS A 78 -2.948 2.694 -1.553 1.00 0.15 C ATOM 323 C HIS A 78 -3.923 2.017 -0.589 1.00 0.15 C ATOM 324 O HIS A 78 -5.094 1.810 -0.905 1.00 0.22 O ATOM 325 CB HIS A 78 -1.924 1.686 -2.089 1.00 0.20 C ATOM 326 CG HIS A 78 -2.514 0.449 -2.670 1.00 0.26 C ATOM 327 ND1 HIS A 78 -2.965 0.340 -3.962 1.00 0.41 N ATOM 328 CD2 HIS A 78 -2.691 -0.764 -2.104 1.00 0.28 C ATOM 329 CE1 HIS A 78 -3.395 -0.907 -4.143 1.00 0.46 C ATOM 330 NE2 HIS A 78 -3.251 -1.626 -3.039 1.00 0.38 N ATOM 0 H HIS A 78 -1.228 3.626 -0.830 1.00 0.13 H new ATOM 0 HA HIS A 78 -3.532 3.096 -2.381 1.00 0.15 H new ATOM 0 HB2 HIS A 78 -1.317 2.175 -2.851 1.00 0.20 H new ATOM 0 HB3 HIS A 78 -1.252 1.405 -1.278 1.00 0.20 H new ATOM 0 HD1 HIS A 78 -2.970 1.083 -4.660 1.00 0.41 H new ATOM 0 HD2 HIS A 78 -2.438 -1.023 -1.087 1.00 0.28 H new ATOM 0 HE1 HIS A 78 -3.807 -1.283 -5.068 1.00 0.46 H new ATOM 338 N ILE A 79 -3.434 1.703 0.596 1.00 0.18 N ATOM 339 CA ILE A 79 -4.197 0.949 1.563 1.00 0.26 C ATOM 340 C ILE A 79 -5.254 1.804 2.255 1.00 0.27 C ATOM 341 O ILE A 79 -6.294 1.292 2.663 1.00 0.34 O ATOM 342 CB ILE A 79 -3.254 0.304 2.588 1.00 0.48 C ATOM 343 CG1 ILE A 79 -2.337 -0.677 1.861 1.00 0.68 C ATOM 344 CG2 ILE A 79 -4.032 -0.403 3.684 1.00 0.49 C ATOM 345 CD1 ILE A 79 -1.397 -1.414 2.773 1.00 0.70 C ATOM 0 H ILE A 79 -2.500 1.964 0.911 1.00 0.18 H new ATOM 0 HA ILE A 79 -4.730 0.164 1.027 1.00 0.26 H new ATOM 0 HB ILE A 79 -2.659 1.082 3.066 1.00 0.48 H new ATOM 0 HG12 ILE A 79 -2.948 -1.401 1.322 1.00 0.68 H new ATOM 0 HG13 ILE A 79 -1.755 -0.133 1.116 1.00 0.68 H new ATOM 0 HG21 ILE A 79 -3.336 -0.850 4.394 1.00 0.49 H new ATOM 0 HG22 ILE A 79 -4.667 0.316 4.201 1.00 0.49 H new ATOM 0 HG23 ILE A 79 -4.652 -1.184 3.244 1.00 0.49 H new ATOM 0 HD11 ILE A 79 -0.778 -2.092 2.186 1.00 0.70 H new ATOM 0 HD12 ILE A 79 -0.760 -0.699 3.293 1.00 0.70 H new ATOM 0 HD13 ILE A 79 -1.971 -1.986 3.502 1.00 0.70 H new ATOM 357 N ARG A 80 -5.016 3.108 2.361 1.00 0.28 N ATOM 358 CA ARG A 80 -5.976 3.992 2.984 1.00 0.38 C ATOM 359 C ARG A 80 -7.275 4.025 2.178 1.00 0.43 C ATOM 360 O ARG A 80 -8.333 4.385 2.695 1.00 0.58 O ATOM 361 CB ARG A 80 -5.353 5.384 3.133 1.00 0.47 C ATOM 362 CG ARG A 80 -5.641 6.357 1.996 1.00 0.74 C ATOM 363 CD ARG A 80 -6.921 7.144 2.236 1.00 1.32 C ATOM 364 NE ARG A 80 -7.240 8.035 1.124 1.00 2.27 N ATOM 365 CZ ARG A 80 -8.479 8.281 0.707 1.00 3.19 C ATOM 366 NH1 ARG A 80 -9.507 7.643 1.259 1.00 3.47 N ATOM 367 NH2 ARG A 80 -8.689 9.146 -0.274 1.00 4.21 N ATOM 0 H ARG A 80 -4.170 3.567 2.024 1.00 0.28 H new ATOM 0 HA ARG A 80 -6.231 3.624 3.978 1.00 0.38 H new ATOM 0 HB2 ARG A 80 -5.709 5.825 4.064 1.00 0.47 H new ATOM 0 HB3 ARG A 80 -4.273 5.271 3.227 1.00 0.47 H new ATOM 0 HG2 ARG A 80 -4.805 7.048 1.888 1.00 0.74 H new ATOM 0 HG3 ARG A 80 -5.723 5.807 1.059 1.00 0.74 H new ATOM 0 HD2 ARG A 80 -7.747 6.451 2.392 1.00 1.32 H new ATOM 0 HD3 ARG A 80 -6.819 7.729 3.150 1.00 1.32 H new ATOM 0 HE ARG A 80 -6.469 8.495 0.640 1.00 2.27 H new ATOM 0 HH11 ARG A 80 -9.346 6.964 2.003 1.00 3.47 H new ATOM 0 HH12 ARG A 80 -10.457 7.833 0.938 1.00 3.47 H new ATOM 0 HH21 ARG A 80 -7.900 9.624 -0.710 1.00 4.21 H new ATOM 0 HH22 ARG A 80 -9.639 9.334 -0.593 1.00 4.21 H new ATOM 381 N HIS A 81 -7.189 3.637 0.911 1.00 0.41 N ATOM 382 CA HIS A 81 -8.366 3.582 0.057 1.00 0.53 C ATOM 383 C HIS A 81 -9.022 2.201 0.146 1.00 0.51 C ATOM 384 O HIS A 81 -10.112 1.982 -0.379 1.00 0.64 O ATOM 385 CB HIS A 81 -7.986 3.910 -1.390 1.00 0.65 C ATOM 386 CG HIS A 81 -9.154 4.006 -2.322 1.00 1.29 C ATOM 387 ND1 HIS A 81 -9.165 3.428 -3.569 1.00 2.21 N ATOM 388 CD2 HIS A 81 -10.352 4.621 -2.183 1.00 1.98 C ATOM 389 CE1 HIS A 81 -10.316 3.684 -4.160 1.00 2.90 C ATOM 390 NE2 HIS A 81 -11.059 4.405 -3.341 1.00 2.72 N ATOM 0 H HIS A 81 -6.320 3.357 0.455 1.00 0.41 H new ATOM 0 HA HIS A 81 -9.085 4.326 0.400 1.00 0.53 H new ATOM 0 HB2 HIS A 81 -7.443 4.855 -1.406 1.00 0.65 H new ATOM 0 HB3 HIS A 81 -7.303 3.144 -1.758 1.00 0.65 H new ATOM 0 HD2 HIS A 81 -10.689 5.178 -1.322 1.00 1.98 H new ATOM 0 HE1 HIS A 81 -10.603 3.358 -5.149 1.00 2.90 H new ATOM 0 HE2 HIS A 81 -12.001 4.745 -3.535 1.00 2.72 H new ATOM 399 N HIS A 82 -8.349 1.272 0.814 1.00 0.45 N ATOM 400 CA HIS A 82 -8.907 -0.056 1.052 1.00 0.51 C ATOM 401 C HIS A 82 -9.941 0.009 2.156 1.00 0.76 C ATOM 402 O HIS A 82 -10.935 -0.719 2.152 1.00 0.92 O ATOM 403 CB HIS A 82 -7.812 -1.054 1.440 1.00 0.46 C ATOM 404 CG HIS A 82 -7.270 -1.858 0.306 1.00 0.37 C ATOM 405 ND1 HIS A 82 -7.613 -3.167 0.068 1.00 0.71 N ATOM 406 CD2 HIS A 82 -6.347 -1.537 -0.626 1.00 0.71 C ATOM 407 CE1 HIS A 82 -6.895 -3.594 -0.976 1.00 0.51 C ATOM 408 NE2 HIS A 82 -6.106 -2.645 -1.433 1.00 0.61 N ATOM 0 H HIS A 82 -7.416 1.413 1.201 1.00 0.45 H new ATOM 0 HA HIS A 82 -9.374 -0.395 0.128 1.00 0.51 H new ATOM 0 HB2 HIS A 82 -6.991 -0.509 1.906 1.00 0.46 H new ATOM 0 HB3 HIS A 82 -8.210 -1.735 2.192 1.00 0.46 H new ATOM 0 HD1 HIS A 82 -8.294 -3.715 0.594 1.00 0.71 H new ATOM 0 HD2 HIS A 82 -5.871 -0.573 -0.729 1.00 0.71 H new ATOM 0 HE1 HIS A 82 -6.955 -4.589 -1.391 1.00 0.51 H new ATOM 416 N ASP A 83 -9.690 0.902 3.083 1.00 1.24 N ATOM 417 CA ASP A 83 -10.551 1.081 4.239 1.00 1.60 C ATOM 418 C ASP A 83 -11.772 1.900 3.861 1.00 1.90 C ATOM 419 O ASP A 83 -11.673 3.144 3.843 1.00 2.37 O ATOM 420 CB ASP A 83 -9.792 1.762 5.382 1.00 2.37 C ATOM 421 CG ASP A 83 -8.750 0.866 6.020 1.00 2.92 C ATOM 422 OD1 ASP A 83 -9.132 -0.144 6.651 1.00 3.43 O ATOM 423 OD2 ASP A 83 -7.543 1.173 5.913 1.00 3.31 O ATOM 424 OXT ASP A 83 -12.829 1.302 3.576 1.00 2.40 O ATOM 0 H ASP A 83 -8.885 1.527 3.062 1.00 1.24 H new ATOM 0 HA ASP A 83 -10.875 0.098 4.580 1.00 1.60 H new ATOM 0 HB2 ASP A 83 -9.306 2.661 5.003 1.00 2.37 H new ATOM 0 HB3 ASP A 83 -10.504 2.081 6.143 1.00 2.37 H new TER 429 ASP A 83 HETATM 430 ZN ZN A 101 -4.213 -3.076 -1.916 1.00 0.41 ZN