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 60 TYR OH : rot 180:sc= 0.753 USER MOD Set 1.2: A 72 SER OG : rot -71:sc= 2.05 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 GLN :FLIP amide:sc= -0.116 F(o=-0.97,f=-0.12) USER MOD Single : A 73 SER OG : rot 180:sc= 0.00794 USER MOD Single : A 74 GLN : amide:sc= -0.105 X(o=-0.11,f=-0.0046) USER MOD Single : A 77 ASN : amide:sc=-0.00437 X(o=-0.0044,f=0) USER MOD Single : A 81 HIS : no HE2:sc= 0.19 K(o=0.19,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 58 10.370 -5.872 -1.335 1.00 2.44 N ATOM 2 CA LYS A 58 10.009 -4.512 -0.877 1.00 2.05 C ATOM 3 C LYS A 58 9.382 -4.598 0.509 1.00 1.48 C ATOM 4 O LYS A 58 8.512 -5.434 0.743 1.00 1.62 O ATOM 5 CB LYS A 58 9.026 -3.851 -1.857 1.00 2.53 C ATOM 6 CG LYS A 58 9.502 -3.846 -3.303 1.00 3.35 C ATOM 7 CD LYS A 58 10.825 -3.112 -3.461 1.00 3.98 C ATOM 8 CE LYS A 58 11.329 -3.174 -4.895 1.00 4.80 C ATOM 9 NZ LYS A 58 12.697 -2.603 -5.033 1.00 5.35 N ATOM 0 HA LYS A 58 10.911 -3.902 -0.835 1.00 2.05 H new ATOM 0 HB2 LYS A 58 8.070 -4.371 -1.802 1.00 2.53 H new ATOM 0 HB3 LYS A 58 8.849 -2.823 -1.540 1.00 2.53 H new ATOM 0 HG2 LYS A 58 9.612 -4.872 -3.653 1.00 3.35 H new ATOM 0 HG3 LYS A 58 8.747 -3.374 -3.932 1.00 3.35 H new ATOM 0 HD2 LYS A 58 10.703 -2.071 -3.162 1.00 3.98 H new ATOM 0 HD3 LYS A 58 11.567 -3.550 -2.794 1.00 3.98 H new ATOM 0 HE2 LYS A 58 11.333 -4.210 -5.233 1.00 4.80 H new ATOM 0 HE3 LYS A 58 10.642 -2.630 -5.544 1.00 4.80 H new ATOM 0 HZ1 LYS A 58 13.001 -2.666 -6.026 1.00 5.35 H new ATOM 0 HZ2 LYS A 58 12.689 -1.606 -4.736 1.00 5.35 H new ATOM 0 HZ3 LYS A 58 13.358 -3.138 -4.434 1.00 5.35 H new ATOM 23 N PRO A 59 9.818 -3.737 1.447 1.00 1.15 N ATOM 24 CA PRO A 59 9.368 -3.783 2.847 1.00 1.02 C ATOM 25 C PRO A 59 7.931 -3.296 3.029 1.00 0.77 C ATOM 26 O PRO A 59 7.381 -3.339 4.133 1.00 1.03 O ATOM 27 CB PRO A 59 10.336 -2.841 3.579 1.00 1.43 C ATOM 28 CG PRO A 59 11.407 -2.502 2.590 1.00 1.62 C ATOM 29 CD PRO A 59 10.793 -2.662 1.233 1.00 1.49 C ATOM 0 HA PRO A 59 9.373 -4.805 3.225 1.00 1.02 H new ATOM 0 HB2 PRO A 59 9.822 -1.943 3.921 1.00 1.43 H new ATOM 0 HB3 PRO A 59 10.758 -3.323 4.461 1.00 1.43 H new ATOM 0 HG2 PRO A 59 11.764 -1.483 2.737 1.00 1.62 H new ATOM 0 HG3 PRO A 59 12.267 -3.161 2.708 1.00 1.62 H new ATOM 0 HD2 PRO A 59 10.315 -1.743 0.894 1.00 1.49 H new ATOM 0 HD3 PRO A 59 11.535 -2.932 0.482 1.00 1.49 H new ATOM 37 N TYR A 60 7.328 -2.832 1.947 1.00 0.55 N ATOM 38 CA TYR A 60 5.973 -2.313 1.990 1.00 0.38 C ATOM 39 C TYR A 60 5.085 -3.012 0.971 1.00 0.31 C ATOM 40 O TYR A 60 5.084 -2.668 -0.210 1.00 0.36 O ATOM 41 CB TYR A 60 5.979 -0.805 1.737 1.00 0.57 C ATOM 42 CG TYR A 60 6.577 -0.010 2.869 1.00 0.78 C ATOM 43 CD1 TYR A 60 5.797 0.455 3.918 1.00 0.90 C ATOM 44 CD2 TYR A 60 7.929 0.279 2.877 1.00 1.01 C ATOM 45 CE1 TYR A 60 6.354 1.194 4.943 1.00 1.14 C ATOM 46 CE2 TYR A 60 8.495 1.016 3.893 1.00 1.21 C ATOM 47 CZ TYR A 60 7.653 1.434 4.977 1.00 1.25 C ATOM 48 OH TYR A 60 8.270 2.204 5.941 1.00 1.48 O ATOM 0 H TYR A 60 7.760 -2.805 1.023 1.00 0.55 H new ATOM 0 HA TYR A 60 5.567 -2.507 2.983 1.00 0.38 H new ATOM 0 HB2 TYR A 60 6.538 -0.600 0.824 1.00 0.57 H new ATOM 0 HB3 TYR A 60 4.956 -0.469 1.567 1.00 0.57 H new ATOM 0 HD1 TYR A 60 4.740 0.236 3.933 1.00 0.90 H new ATOM 0 HD2 TYR A 60 8.553 -0.080 2.072 1.00 1.01 H new ATOM 0 HE1 TYR A 60 5.720 1.581 5.727 1.00 1.14 H new ATOM 0 HE2 TYR A 60 9.544 1.272 3.875 1.00 1.21 H new ATOM 0 HH TYR A 60 9.233 2.241 5.763 1.00 1.48 H new ATOM 58 N VAL A 61 4.350 -4.012 1.424 1.00 0.28 N ATOM 59 CA VAL A 61 3.402 -4.699 0.577 1.00 0.24 C ATOM 60 C VAL A 61 2.040 -4.719 1.240 1.00 0.23 C ATOM 61 O VAL A 61 1.928 -4.930 2.448 1.00 0.32 O ATOM 62 CB VAL A 61 3.839 -6.144 0.278 1.00 0.31 C ATOM 63 CG1 VAL A 61 2.914 -6.774 -0.746 1.00 0.91 C ATOM 64 CG2 VAL A 61 5.272 -6.170 -0.210 1.00 1.04 C ATOM 0 H VAL A 61 4.395 -4.365 2.380 1.00 0.28 H new ATOM 0 HA VAL A 61 3.355 -4.156 -0.367 1.00 0.24 H new ATOM 0 HB VAL A 61 3.779 -6.725 1.199 1.00 0.31 H new ATOM 0 HG11 VAL A 61 3.236 -7.796 -0.947 1.00 0.91 H new ATOM 0 HG12 VAL A 61 1.895 -6.784 -0.359 1.00 0.91 H new ATOM 0 HG13 VAL A 61 2.945 -6.195 -1.669 1.00 0.91 H new ATOM 0 HG21 VAL A 61 5.567 -7.199 -0.417 1.00 1.04 H new ATOM 0 HG22 VAL A 61 5.357 -5.577 -1.121 1.00 1.04 H new ATOM 0 HG23 VAL A 61 5.925 -5.753 0.557 1.00 1.04 H new ATOM 74 N CYS A 62 1.012 -4.481 0.449 1.00 0.19 N ATOM 75 CA CYS A 62 -0.352 -4.522 0.943 1.00 0.24 C ATOM 76 C CYS A 62 -0.757 -5.954 1.220 1.00 0.27 C ATOM 77 O CYS A 62 -1.066 -6.702 0.300 1.00 0.26 O ATOM 78 CB CYS A 62 -1.326 -3.902 -0.063 1.00 0.23 C ATOM 79 SG CYS A 62 -3.057 -4.016 0.411 1.00 0.38 S ATOM 0 H CYS A 62 1.095 -4.256 -0.542 1.00 0.19 H new ATOM 0 HA CYS A 62 -0.393 -3.942 1.865 1.00 0.24 H new ATOM 0 HB2 CYS A 62 -1.068 -2.852 -0.200 1.00 0.23 H new ATOM 0 HB3 CYS A 62 -1.193 -4.392 -1.028 1.00 0.23 H new ATOM 84 N GLU A 63 -0.766 -6.331 2.484 1.00 0.42 N ATOM 85 CA GLU A 63 -1.195 -7.667 2.878 1.00 0.54 C ATOM 86 C GLU A 63 -2.666 -7.877 2.515 1.00 0.46 C ATOM 87 O GLU A 63 -3.159 -9.001 2.473 1.00 0.50 O ATOM 88 CB GLU A 63 -1.002 -7.846 4.385 1.00 0.80 C ATOM 89 CG GLU A 63 -1.147 -9.280 4.862 1.00 1.71 C ATOM 90 CD GLU A 63 -0.017 -10.161 4.376 1.00 2.18 C ATOM 91 OE1 GLU A 63 -0.069 -10.602 3.212 1.00 2.79 O ATOM 92 OE2 GLU A 63 0.927 -10.416 5.153 1.00 2.53 O ATOM 0 H GLU A 63 -0.481 -5.733 3.260 1.00 0.42 H new ATOM 0 HA GLU A 63 -0.593 -8.404 2.347 1.00 0.54 H new ATOM 0 HB2 GLU A 63 -0.012 -7.481 4.660 1.00 0.80 H new ATOM 0 HB3 GLU A 63 -1.728 -7.225 4.910 1.00 0.80 H new ATOM 0 HG2 GLU A 63 -1.176 -9.297 5.951 1.00 1.71 H new ATOM 0 HG3 GLU A 63 -2.097 -9.684 4.511 1.00 1.71 H new ATOM 99 N ARG A 64 -3.351 -6.776 2.238 1.00 0.40 N ATOM 100 CA ARG A 64 -4.781 -6.789 2.025 1.00 0.39 C ATOM 101 C ARG A 64 -5.153 -7.084 0.564 1.00 0.32 C ATOM 102 O ARG A 64 -6.209 -7.671 0.312 1.00 0.45 O ATOM 103 CB ARG A 64 -5.357 -5.458 2.508 1.00 0.50 C ATOM 104 CG ARG A 64 -4.814 -5.075 3.877 1.00 0.63 C ATOM 105 CD ARG A 64 -5.484 -3.845 4.469 1.00 0.82 C ATOM 106 NE ARG A 64 -4.839 -3.452 5.721 1.00 1.53 N ATOM 107 CZ ARG A 64 -5.461 -2.869 6.747 1.00 1.79 C ATOM 108 NH1 ARG A 64 -6.759 -2.603 6.695 1.00 1.41 N ATOM 109 NH2 ARG A 64 -4.775 -2.551 7.836 1.00 2.77 N ATOM 0 H ARG A 64 -2.926 -5.852 2.156 1.00 0.40 H new ATOM 0 HA ARG A 64 -5.219 -7.603 2.602 1.00 0.39 H new ATOM 0 HB2 ARG A 64 -5.117 -4.675 1.789 1.00 0.50 H new ATOM 0 HB3 ARG A 64 -6.444 -5.527 2.553 1.00 0.50 H new ATOM 0 HG2 ARG A 64 -4.944 -5.915 4.560 1.00 0.63 H new ATOM 0 HG3 ARG A 64 -3.742 -4.893 3.797 1.00 0.63 H new ATOM 0 HD2 ARG A 64 -5.436 -3.021 3.756 1.00 0.82 H new ATOM 0 HD3 ARG A 64 -6.539 -4.051 4.648 1.00 0.82 H new ATOM 0 HE ARG A 64 -3.841 -3.637 5.817 1.00 1.53 H new ATOM 0 HH11 ARG A 64 -7.296 -2.845 5.862 1.00 1.41 H new ATOM 0 HH12 ARG A 64 -7.220 -2.157 7.488 1.00 1.41 H new ATOM 0 HH21 ARG A 64 -3.776 -2.752 7.887 1.00 2.77 H new ATOM 0 HH22 ARG A 64 -5.246 -2.105 8.623 1.00 2.77 H new ATOM 123 N CYS A 65 -4.318 -6.698 -0.413 1.00 0.22 N ATOM 124 CA CYS A 65 -4.609 -7.110 -1.792 1.00 0.22 C ATOM 125 C CYS A 65 -3.357 -7.559 -2.561 1.00 0.19 C ATOM 126 O CYS A 65 -3.439 -7.900 -3.740 1.00 0.34 O ATOM 127 CB CYS A 65 -5.370 -6.022 -2.564 1.00 0.30 C ATOM 128 SG CYS A 65 -4.400 -4.565 -2.991 1.00 0.37 S ATOM 0 H CYS A 65 -3.479 -6.131 -0.286 1.00 0.22 H new ATOM 0 HA CYS A 65 -5.257 -7.983 -1.712 1.00 0.22 H new ATOM 0 HB2 CYS A 65 -5.764 -6.458 -3.482 1.00 0.30 H new ATOM 0 HB3 CYS A 65 -6.226 -5.707 -1.968 1.00 0.30 H new ATOM 133 N GLY A 66 -2.209 -7.563 -1.892 1.00 0.14 N ATOM 134 CA GLY A 66 -1.009 -8.161 -2.462 1.00 0.19 C ATOM 135 C GLY A 66 -0.194 -7.232 -3.348 1.00 0.22 C ATOM 136 O GLY A 66 0.774 -7.671 -3.972 1.00 0.43 O ATOM 0 H GLY A 66 -2.085 -7.162 -0.962 1.00 0.14 H new ATOM 0 HA2 GLY A 66 -0.375 -8.514 -1.649 1.00 0.19 H new ATOM 0 HA3 GLY A 66 -1.297 -9.036 -3.045 1.00 0.19 H new ATOM 140 N LYS A 67 -0.566 -5.962 -3.423 1.00 0.18 N ATOM 141 CA LYS A 67 0.213 -5.012 -4.207 1.00 0.22 C ATOM 142 C LYS A 67 1.165 -4.256 -3.302 1.00 0.21 C ATOM 143 O LYS A 67 0.833 -3.939 -2.164 1.00 0.28 O ATOM 144 CB LYS A 67 -0.681 -4.031 -4.963 1.00 0.30 C ATOM 145 CG LYS A 67 -1.731 -4.705 -5.827 1.00 0.42 C ATOM 146 CD LYS A 67 -1.132 -5.771 -6.740 1.00 1.31 C ATOM 147 CE LYS A 67 -0.189 -5.177 -7.777 1.00 1.76 C ATOM 148 NZ LYS A 67 0.450 -6.231 -8.608 1.00 2.07 N ATOM 0 H LYS A 67 -1.386 -5.570 -2.960 1.00 0.18 H new ATOM 0 HA LYS A 67 0.781 -5.577 -4.946 1.00 0.22 H new ATOM 0 HB2 LYS A 67 -1.178 -3.378 -4.245 1.00 0.30 H new ATOM 0 HB3 LYS A 67 -0.058 -3.396 -5.593 1.00 0.30 H new ATOM 0 HG2 LYS A 67 -2.487 -5.161 -5.187 1.00 0.42 H new ATOM 0 HG3 LYS A 67 -2.237 -3.953 -6.433 1.00 0.42 H new ATOM 0 HD2 LYS A 67 -0.593 -6.502 -6.137 1.00 1.31 H new ATOM 0 HD3 LYS A 67 -1.935 -6.306 -7.246 1.00 1.31 H new ATOM 0 HE2 LYS A 67 -0.741 -4.491 -8.420 1.00 1.76 H new ATOM 0 HE3 LYS A 67 0.582 -4.592 -7.275 1.00 1.76 H new ATOM 0 HZ1 LYS A 67 1.085 -5.788 -9.302 1.00 2.07 H new ATOM 0 HZ2 LYS A 67 0.997 -6.871 -7.997 1.00 2.07 H new ATOM 0 HZ3 LYS A 67 -0.284 -6.773 -9.107 1.00 2.07 H new ATOM 162 N ARG A 68 2.344 -3.969 -3.809 1.00 0.30 N ATOM 163 CA ARG A 68 3.400 -3.413 -2.985 1.00 0.34 C ATOM 164 C ARG A 68 3.844 -2.025 -3.438 1.00 0.26 C ATOM 165 O ARG A 68 3.526 -1.578 -4.541 1.00 0.31 O ATOM 166 CB ARG A 68 4.582 -4.363 -2.977 1.00 0.56 C ATOM 167 CG ARG A 68 5.055 -4.739 -4.352 1.00 0.83 C ATOM 168 CD ARG A 68 6.248 -5.673 -4.298 1.00 0.81 C ATOM 169 NE ARG A 68 6.654 -6.117 -5.629 1.00 1.47 N ATOM 170 CZ ARG A 68 6.629 -7.389 -6.031 1.00 2.02 C ATOM 171 NH1 ARG A 68 6.260 -8.350 -5.191 1.00 2.22 N ATOM 172 NH2 ARG A 68 6.975 -7.697 -7.272 1.00 2.91 N ATOM 0 H ARG A 68 2.597 -4.111 -4.787 1.00 0.30 H new ATOM 0 HA ARG A 68 2.999 -3.296 -1.978 1.00 0.34 H new ATOM 0 HB2 ARG A 68 5.405 -3.902 -2.431 1.00 0.56 H new ATOM 0 HB3 ARG A 68 4.307 -5.268 -2.435 1.00 0.56 H new ATOM 0 HG2 ARG A 68 4.242 -5.218 -4.898 1.00 0.83 H new ATOM 0 HG3 ARG A 68 5.323 -3.838 -4.904 1.00 0.83 H new ATOM 0 HD2 ARG A 68 7.083 -5.167 -3.814 1.00 0.81 H new ATOM 0 HD3 ARG A 68 6.002 -6.540 -3.685 1.00 0.81 H new ATOM 0 HE ARG A 68 6.976 -5.412 -6.292 1.00 1.47 H new ATOM 0 HH11 ARG A 68 5.994 -8.117 -4.234 1.00 2.22 H new ATOM 0 HH12 ARG A 68 6.242 -9.321 -5.503 1.00 2.22 H new ATOM 0 HH21 ARG A 68 7.260 -6.962 -7.919 1.00 2.91 H new ATOM 0 HH22 ARG A 68 6.956 -8.669 -7.580 1.00 2.91 H new ATOM 186 N PHE A 69 4.608 -1.376 -2.566 1.00 0.24 N ATOM 187 CA PHE A 69 5.094 -0.024 -2.759 1.00 0.23 C ATOM 188 C PHE A 69 6.440 0.131 -2.085 1.00 0.26 C ATOM 189 O PHE A 69 6.761 -0.562 -1.128 1.00 0.46 O ATOM 190 CB PHE A 69 4.095 0.985 -2.197 1.00 0.29 C ATOM 191 CG PHE A 69 3.050 1.381 -3.198 1.00 0.32 C ATOM 192 CD1 PHE A 69 3.313 2.373 -4.128 1.00 0.43 C ATOM 193 CD2 PHE A 69 1.815 0.756 -3.222 1.00 0.40 C ATOM 194 CE1 PHE A 69 2.364 2.738 -5.060 1.00 0.53 C ATOM 195 CE2 PHE A 69 0.861 1.118 -4.153 1.00 0.48 C ATOM 196 CZ PHE A 69 1.137 2.107 -5.075 1.00 0.52 C ATOM 0 H PHE A 69 4.911 -1.790 -1.685 1.00 0.24 H new ATOM 0 HA PHE A 69 5.207 0.167 -3.826 1.00 0.23 H new ATOM 0 HB2 PHE A 69 3.609 0.559 -1.319 1.00 0.29 H new ATOM 0 HB3 PHE A 69 4.630 1.875 -1.865 1.00 0.29 H new ATOM 0 HD1 PHE A 69 4.273 2.867 -4.123 1.00 0.43 H new ATOM 0 HD2 PHE A 69 1.595 -0.022 -2.506 1.00 0.40 H new ATOM 0 HE1 PHE A 69 2.581 3.516 -5.777 1.00 0.53 H new ATOM 0 HE2 PHE A 69 -0.101 0.627 -4.159 1.00 0.48 H new ATOM 0 HZ PHE A 69 0.394 2.387 -5.807 1.00 0.52 H new ATOM 206 N VAL A 70 7.236 1.014 -2.633 1.00 0.25 N ATOM 207 CA VAL A 70 8.551 1.282 -2.128 1.00 0.31 C ATOM 208 C VAL A 70 8.488 2.314 -1.009 1.00 0.27 C ATOM 209 O VAL A 70 9.293 2.293 -0.076 1.00 0.33 O ATOM 210 CB VAL A 70 9.436 1.797 -3.275 1.00 0.42 C ATOM 211 CG1 VAL A 70 10.784 2.212 -2.759 1.00 0.55 C ATOM 212 CG2 VAL A 70 9.578 0.742 -4.362 1.00 0.71 C ATOM 0 H VAL A 70 6.983 1.570 -3.450 1.00 0.25 H new ATOM 0 HA VAL A 70 8.977 0.364 -1.723 1.00 0.31 H new ATOM 0 HB VAL A 70 8.953 2.671 -3.711 1.00 0.42 H new ATOM 0 HG11 VAL A 70 11.395 2.573 -3.586 1.00 0.55 H new ATOM 0 HG12 VAL A 70 10.663 3.007 -2.023 1.00 0.55 H new ATOM 0 HG13 VAL A 70 11.274 1.357 -2.292 1.00 0.55 H new ATOM 0 HG21 VAL A 70 10.208 1.128 -5.163 1.00 0.71 H new ATOM 0 HG22 VAL A 70 10.034 -0.154 -3.942 1.00 0.71 H new ATOM 0 HG23 VAL A 70 8.594 0.496 -4.761 1.00 0.71 H new ATOM 222 N GLN A 71 7.518 3.210 -1.095 1.00 0.22 N ATOM 223 CA GLN A 71 7.421 4.303 -0.181 1.00 0.22 C ATOM 224 C GLN A 71 6.402 4.020 0.913 1.00 0.21 C ATOM 225 O GLN A 71 5.314 3.512 0.640 1.00 0.20 O ATOM 226 CB GLN A 71 7.027 5.528 -0.977 1.00 0.29 C ATOM 227 CG GLN A 71 7.996 5.829 -2.106 1.00 0.48 C ATOM 228 CD GLN A 71 7.814 7.218 -2.685 1.00 1.22 C ATOM 229 OE1 GLN A 71 7.032 7.319 -3.748 1.00 1.90 O flip ATOM 230 NE2 GLN A 71 8.392 8.185 -2.195 1.00 1.98 N flip ATOM 0 H GLN A 71 6.784 3.188 -1.803 1.00 0.22 H new ATOM 0 HA GLN A 71 8.378 4.460 0.316 1.00 0.22 H new ATOM 0 HB2 GLN A 71 6.029 5.383 -1.390 1.00 0.29 H new ATOM 0 HB3 GLN A 71 6.974 6.388 -0.310 1.00 0.29 H new ATOM 0 HG2 GLN A 71 9.017 5.725 -1.739 1.00 0.48 H new ATOM 0 HG3 GLN A 71 7.865 5.091 -2.897 1.00 0.48 H new ATOM 0 HE21 GLN A 71 8.986 8.062 -1.375 1.00 1.98 H new ATOM 0 HE22 GLN A 71 8.278 9.110 -2.608 1.00 1.98 H new ATOM 239 N SER A 72 6.768 4.360 2.146 1.00 0.28 N ATOM 240 CA SER A 72 5.898 4.178 3.303 1.00 0.34 C ATOM 241 C SER A 72 4.534 4.817 3.059 1.00 0.28 C ATOM 242 O SER A 72 3.493 4.176 3.214 1.00 0.33 O ATOM 243 CB SER A 72 6.552 4.811 4.533 1.00 0.46 C ATOM 244 OG SER A 72 7.932 4.492 4.597 1.00 1.52 O ATOM 0 H SER A 72 7.675 4.769 2.370 1.00 0.28 H new ATOM 0 HA SER A 72 5.753 3.111 3.469 1.00 0.34 H new ATOM 0 HB2 SER A 72 6.427 5.893 4.499 1.00 0.46 H new ATOM 0 HB3 SER A 72 6.052 4.460 5.436 1.00 0.46 H new ATOM 0 HG SER A 72 8.039 3.544 4.822 1.00 1.52 H new ATOM 250 N SER A 73 4.560 6.075 2.650 1.00 0.25 N ATOM 251 CA SER A 73 3.348 6.831 2.395 1.00 0.29 C ATOM 252 C SER A 73 2.522 6.193 1.283 1.00 0.24 C ATOM 253 O SER A 73 1.305 6.103 1.386 1.00 0.24 O ATOM 254 CB SER A 73 3.718 8.266 2.021 1.00 0.39 C ATOM 255 OG SER A 73 4.704 8.766 2.905 1.00 1.39 O ATOM 0 H SER A 73 5.420 6.598 2.486 1.00 0.25 H new ATOM 0 HA SER A 73 2.741 6.832 3.300 1.00 0.29 H new ATOM 0 HB2 SER A 73 4.089 8.298 0.996 1.00 0.39 H new ATOM 0 HB3 SER A 73 2.831 8.899 2.059 1.00 0.39 H new ATOM 0 HG SER A 73 4.933 9.685 2.653 1.00 1.39 H new ATOM 261 N GLN A 74 3.200 5.688 0.257 1.00 0.21 N ATOM 262 CA GLN A 74 2.534 5.197 -0.936 1.00 0.22 C ATOM 263 C GLN A 74 1.808 3.898 -0.647 1.00 0.17 C ATOM 264 O GLN A 74 0.793 3.594 -1.268 1.00 0.16 O ATOM 265 CB GLN A 74 3.548 5.000 -2.061 1.00 0.26 C ATOM 266 CG GLN A 74 4.034 6.298 -2.680 1.00 0.95 C ATOM 267 CD GLN A 74 3.012 6.918 -3.606 1.00 1.40 C ATOM 268 OE1 GLN A 74 2.992 6.631 -4.804 1.00 2.23 O ATOM 269 NE2 GLN A 74 2.164 7.779 -3.070 1.00 1.85 N ATOM 0 H GLN A 74 4.217 5.610 0.232 1.00 0.21 H new ATOM 0 HA GLN A 74 1.798 5.937 -1.251 1.00 0.22 H new ATOM 0 HB2 GLN A 74 4.405 4.450 -1.673 1.00 0.26 H new ATOM 0 HB3 GLN A 74 3.099 4.383 -2.839 1.00 0.26 H new ATOM 0 HG2 GLN A 74 4.277 7.006 -1.887 1.00 0.95 H new ATOM 0 HG3 GLN A 74 4.954 6.110 -3.234 1.00 0.95 H new ATOM 0 HE21 GLN A 74 2.213 7.990 -2.073 1.00 1.85 H new ATOM 0 HE22 GLN A 74 1.461 8.232 -3.653 1.00 1.85 H new ATOM 278 N LEU A 75 2.324 3.139 0.309 1.00 0.19 N ATOM 279 CA LEU A 75 1.673 1.912 0.719 1.00 0.22 C ATOM 280 C LEU A 75 0.332 2.215 1.356 1.00 0.18 C ATOM 281 O LEU A 75 -0.697 1.698 0.936 1.00 0.20 O ATOM 282 CB LEU A 75 2.542 1.127 1.705 1.00 0.36 C ATOM 283 CG LEU A 75 1.842 -0.086 2.316 1.00 0.75 C ATOM 284 CD1 LEU A 75 1.337 -0.986 1.218 1.00 0.54 C ATOM 285 CD2 LEU A 75 2.763 -0.851 3.245 1.00 1.87 C ATOM 0 H LEU A 75 3.186 3.353 0.810 1.00 0.19 H new ATOM 0 HA LEU A 75 1.522 1.303 -0.172 1.00 0.22 H new ATOM 0 HB2 LEU A 75 3.445 0.794 1.193 1.00 0.36 H new ATOM 0 HB3 LEU A 75 2.858 1.794 2.507 1.00 0.36 H new ATOM 0 HG LEU A 75 1.000 0.269 2.910 1.00 0.75 H new ATOM 0 HD11 LEU A 75 0.838 -1.850 1.657 1.00 0.54 H new ATOM 0 HD12 LEU A 75 0.631 -0.438 0.594 1.00 0.54 H new ATOM 0 HD13 LEU A 75 2.176 -1.322 0.608 1.00 0.54 H new ATOM 0 HD21 LEU A 75 2.231 -1.707 3.661 1.00 1.87 H new ATOM 0 HD22 LEU A 75 3.633 -1.200 2.689 1.00 1.87 H new ATOM 0 HD23 LEU A 75 3.088 -0.197 4.054 1.00 1.87 H new ATOM 297 N ALA A 76 0.352 3.041 2.375 1.00 0.21 N ATOM 298 CA ALA A 76 -0.879 3.452 3.024 1.00 0.23 C ATOM 299 C ALA A 76 -1.708 4.315 2.090 1.00 0.15 C ATOM 300 O ALA A 76 -2.918 4.397 2.240 1.00 0.19 O ATOM 301 CB ALA A 76 -0.586 4.175 4.326 1.00 0.34 C ATOM 0 H ALA A 76 1.201 3.442 2.774 1.00 0.21 H new ATOM 0 HA ALA A 76 -1.459 2.561 3.264 1.00 0.23 H new ATOM 0 HB1 ALA A 76 -1.523 4.474 4.795 1.00 0.34 H new ATOM 0 HB2 ALA A 76 -0.040 3.511 4.996 1.00 0.34 H new ATOM 0 HB3 ALA A 76 0.017 5.060 4.123 1.00 0.34 H new ATOM 307 N ASN A 77 -1.059 4.956 1.119 1.00 0.14 N ATOM 308 CA ASN A 77 -1.788 5.625 0.046 1.00 0.16 C ATOM 309 C ASN A 77 -2.594 4.590 -0.728 1.00 0.15 C ATOM 310 O ASN A 77 -3.750 4.814 -1.093 1.00 0.21 O ATOM 311 CB ASN A 77 -0.823 6.365 -0.890 1.00 0.23 C ATOM 312 CG ASN A 77 -1.516 6.963 -2.099 1.00 0.57 C ATOM 313 OD1 ASN A 77 -2.052 8.068 -2.038 1.00 1.32 O ATOM 314 ND2 ASN A 77 -1.490 6.244 -3.212 1.00 1.33 N ATOM 0 H ASN A 77 -0.043 5.025 1.054 1.00 0.14 H new ATOM 0 HA ASN A 77 -2.463 6.364 0.478 1.00 0.16 H new ATOM 0 HB2 ASN A 77 -0.323 7.159 -0.335 1.00 0.23 H new ATOM 0 HB3 ASN A 77 -0.049 5.675 -1.226 1.00 0.23 H new ATOM 0 HD21 ASN A 77 -1.926 6.603 -4.061 1.00 1.33 H new ATOM 0 HD22 ASN A 77 -1.034 5.331 -3.219 1.00 1.33 H new ATOM 321 N HIS A 78 -1.970 3.443 -0.948 1.00 0.13 N ATOM 322 CA HIS A 78 -2.615 2.305 -1.575 1.00 0.15 C ATOM 323 C HIS A 78 -3.726 1.754 -0.675 1.00 0.15 C ATOM 324 O HIS A 78 -4.815 1.418 -1.145 1.00 0.22 O ATOM 325 CB HIS A 78 -1.546 1.244 -1.858 1.00 0.20 C ATOM 326 CG HIS A 78 -2.061 -0.091 -2.252 1.00 0.26 C ATOM 327 ND1 HIS A 78 -2.294 -0.478 -3.550 1.00 0.41 N ATOM 328 CD2 HIS A 78 -2.360 -1.151 -1.478 1.00 0.28 C ATOM 329 CE1 HIS A 78 -2.718 -1.741 -3.529 1.00 0.46 C ATOM 330 NE2 HIS A 78 -2.777 -2.204 -2.284 1.00 0.38 N ATOM 0 H HIS A 78 -0.996 3.277 -0.694 1.00 0.13 H new ATOM 0 HA HIS A 78 -3.083 2.605 -2.512 1.00 0.15 H new ATOM 0 HB2 HIS A 78 -0.895 1.612 -2.651 1.00 0.20 H new ATOM 0 HB3 HIS A 78 -0.929 1.128 -0.967 1.00 0.20 H new ATOM 0 HD1 HIS A 78 -2.165 0.099 -4.381 1.00 0.41 H new ATOM 0 HD2 HIS A 78 -2.287 -1.179 -0.401 1.00 0.28 H new ATOM 0 HE1 HIS A 78 -2.979 -2.313 -4.407 1.00 0.46 H new ATOM 338 N ILE A 79 -3.443 1.676 0.622 1.00 0.18 N ATOM 339 CA ILE A 79 -4.411 1.196 1.597 1.00 0.26 C ATOM 340 C ILE A 79 -5.576 2.168 1.722 1.00 0.27 C ATOM 341 O ILE A 79 -6.703 1.764 1.983 1.00 0.34 O ATOM 342 CB ILE A 79 -3.771 1.020 2.986 1.00 0.48 C ATOM 343 CG1 ILE A 79 -2.501 0.184 2.888 1.00 0.68 C ATOM 344 CG2 ILE A 79 -4.756 0.361 3.936 1.00 0.49 C ATOM 345 CD1 ILE A 79 -2.748 -1.227 2.426 1.00 0.70 C ATOM 0 H ILE A 79 -2.543 1.942 1.022 1.00 0.18 H new ATOM 0 HA ILE A 79 -4.768 0.230 1.241 1.00 0.26 H new ATOM 0 HB ILE A 79 -3.509 2.005 3.373 1.00 0.48 H new ATOM 0 HG12 ILE A 79 -1.809 0.668 2.199 1.00 0.68 H new ATOM 0 HG13 ILE A 79 -2.015 0.159 3.863 1.00 0.68 H new ATOM 0 HG21 ILE A 79 -4.293 0.241 4.915 1.00 0.49 H new ATOM 0 HG22 ILE A 79 -5.645 0.985 4.029 1.00 0.49 H new ATOM 0 HG23 ILE A 79 -5.038 -0.617 3.546 1.00 0.49 H new ATOM 0 HD11 ILE A 79 -1.801 -1.765 2.379 1.00 0.70 H new ATOM 0 HD12 ILE A 79 -3.416 -1.728 3.127 1.00 0.70 H new ATOM 0 HD13 ILE A 79 -3.206 -1.211 1.437 1.00 0.70 H new ATOM 357 N ARG A 80 -5.297 3.453 1.545 1.00 0.28 N ATOM 358 CA ARG A 80 -6.311 4.475 1.597 1.00 0.38 C ATOM 359 C ARG A 80 -7.430 4.239 0.589 1.00 0.43 C ATOM 360 O ARG A 80 -8.560 4.676 0.801 1.00 0.58 O ATOM 361 CB ARG A 80 -5.653 5.813 1.348 1.00 0.47 C ATOM 362 CG ARG A 80 -5.162 6.494 2.610 1.00 0.74 C ATOM 363 CD ARG A 80 -6.315 6.848 3.538 1.00 1.32 C ATOM 364 NE ARG A 80 -7.449 7.426 2.814 1.00 2.27 N ATOM 365 CZ ARG A 80 -8.063 8.558 3.155 1.00 3.19 C ATOM 366 NH1 ARG A 80 -7.632 9.275 4.190 1.00 3.47 N ATOM 367 NH2 ARG A 80 -9.110 8.973 2.451 1.00 4.21 N ATOM 0 H ARG A 80 -4.358 3.807 1.362 1.00 0.28 H new ATOM 0 HA ARG A 80 -6.774 4.451 2.583 1.00 0.38 H new ATOM 0 HB2 ARG A 80 -4.811 5.673 0.670 1.00 0.47 H new ATOM 0 HB3 ARG A 80 -6.363 6.469 0.844 1.00 0.47 H new ATOM 0 HG2 ARG A 80 -4.463 5.839 3.130 1.00 0.74 H new ATOM 0 HG3 ARG A 80 -4.614 7.399 2.347 1.00 0.74 H new ATOM 0 HD2 ARG A 80 -6.642 5.953 4.067 1.00 1.32 H new ATOM 0 HD3 ARG A 80 -5.969 7.555 4.292 1.00 1.32 H new ATOM 0 HE ARG A 80 -7.792 6.928 1.993 1.00 2.27 H new ATOM 0 HH11 ARG A 80 -6.826 8.959 4.729 1.00 3.47 H new ATOM 0 HH12 ARG A 80 -8.108 10.141 4.444 1.00 3.47 H new ATOM 0 HH21 ARG A 80 -9.439 8.426 1.655 1.00 4.21 H new ATOM 0 HH22 ARG A 80 -9.585 9.839 2.706 1.00 4.21 H new ATOM 381 N HIS A 81 -7.124 3.543 -0.502 1.00 0.41 N ATOM 382 CA HIS A 81 -8.135 3.253 -1.509 1.00 0.53 C ATOM 383 C HIS A 81 -8.886 1.974 -1.152 1.00 0.51 C ATOM 384 O HIS A 81 -9.714 1.484 -1.917 1.00 0.64 O ATOM 385 CB HIS A 81 -7.512 3.135 -2.896 1.00 0.65 C ATOM 386 CG HIS A 81 -8.451 3.541 -3.991 1.00 1.29 C ATOM 387 ND1 HIS A 81 -9.800 3.757 -3.792 1.00 2.21 N ATOM 388 CD2 HIS A 81 -8.220 3.803 -5.296 1.00 1.98 C ATOM 389 CE1 HIS A 81 -10.352 4.138 -4.928 1.00 2.90 C ATOM 390 NE2 HIS A 81 -9.415 4.177 -5.857 1.00 2.72 N ATOM 0 H HIS A 81 -6.196 3.174 -0.709 1.00 0.41 H new ATOM 0 HA HIS A 81 -8.842 4.083 -1.528 1.00 0.53 H new ATOM 0 HB2 HIS A 81 -6.618 3.756 -2.942 1.00 0.65 H new ATOM 0 HB3 HIS A 81 -7.194 2.106 -3.060 1.00 0.65 H new ATOM 0 HD1 HIS A 81 -10.292 3.640 -2.906 1.00 2.21 H new ATOM 0 HD2 HIS A 81 -7.270 3.731 -5.804 1.00 1.98 H new ATOM 0 HE1 HIS A 81 -11.395 4.378 -5.073 1.00 2.90 H new ATOM 399 N HIS A 82 -8.578 1.435 0.014 1.00 0.45 N ATOM 400 CA HIS A 82 -9.334 0.333 0.577 1.00 0.51 C ATOM 401 C HIS A 82 -10.439 0.899 1.458 1.00 0.76 C ATOM 402 O HIS A 82 -10.507 0.633 2.658 1.00 0.92 O ATOM 403 CB HIS A 82 -8.415 -0.607 1.364 1.00 0.46 C ATOM 404 CG HIS A 82 -7.690 -1.589 0.503 1.00 0.37 C ATOM 405 ND1 HIS A 82 -8.224 -2.158 -0.638 1.00 0.71 N ATOM 406 CD2 HIS A 82 -6.450 -2.110 0.639 1.00 0.71 C ATOM 407 CE1 HIS A 82 -7.305 -2.993 -1.146 1.00 0.51 C ATOM 408 NE2 HIS A 82 -6.216 -3.000 -0.403 1.00 0.61 N ATOM 0 H HIS A 82 -7.800 1.748 0.595 1.00 0.45 H new ATOM 0 HA HIS A 82 -9.783 -0.256 -0.223 1.00 0.51 H new ATOM 0 HB2 HIS A 82 -7.687 -0.013 1.916 1.00 0.46 H new ATOM 0 HB3 HIS A 82 -9.008 -1.149 2.101 1.00 0.46 H new ATOM 0 HD1 HIS A 82 -9.150 -1.976 -1.024 1.00 0.71 H new ATOM 0 HD2 HIS A 82 -5.753 -1.873 1.430 1.00 0.71 H new ATOM 0 HE1 HIS A 82 -7.439 -3.580 -2.042 1.00 0.51 H new ATOM 416 N ASP A 83 -11.276 1.716 0.833 1.00 1.24 N ATOM 417 CA ASP A 83 -12.351 2.428 1.511 1.00 1.60 C ATOM 418 C ASP A 83 -13.322 1.450 2.161 1.00 1.90 C ATOM 419 O ASP A 83 -13.278 1.293 3.399 1.00 2.37 O ATOM 420 CB ASP A 83 -13.104 3.318 0.517 1.00 2.37 C ATOM 421 CG ASP A 83 -12.180 4.167 -0.341 1.00 2.92 C ATOM 422 OD1 ASP A 83 -11.683 3.657 -1.375 1.00 3.43 O ATOM 423 OD2 ASP A 83 -11.958 5.350 -0.003 1.00 3.31 O ATOM 424 OXT ASP A 83 -14.120 0.825 1.428 1.00 2.40 O ATOM 0 H ASP A 83 -11.227 1.905 -0.168 1.00 1.24 H new ATOM 0 HA ASP A 83 -11.909 3.050 2.289 1.00 1.60 H new ATOM 0 HB2 ASP A 83 -13.717 2.691 -0.130 1.00 2.37 H new ATOM 0 HB3 ASP A 83 -13.783 3.971 1.065 1.00 2.37 H new TER 429 ASP A 83 HETATM 430 ZN ZN A 101 -4.392 -3.085 -1.227 1.00 0.41 ZN