USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=7 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 74 GLN :FLIP amide:sc= 0.14 F(o=-1.7,f=0.46) USER MOD Set 1.2: A 77 ASN :FLIP amide:sc= 0.317 F(o=-0.72,f=0.46) USER MOD Single : A 58 LYS NZ :NH3+ 172:sc= -0.0043 (180deg=-0.0639) 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 :FLIP amide:sc= -0.115 F(o=-3.8!,f=-0.11) USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 73 SER OG : rot 180:sc= 0.00763 USER MOD Single : A 81 HIS : no HD1:sc= -0.174 X(o=-0.17,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 58 11.160 -6.139 -0.364 1.00 2.44 N ATOM 2 CA LYS A 58 10.947 -4.889 0.397 1.00 2.05 C ATOM 3 C LYS A 58 9.815 -5.081 1.401 1.00 1.48 C ATOM 4 O LYS A 58 8.794 -5.690 1.084 1.00 1.62 O ATOM 5 CB LYS A 58 10.623 -3.730 -0.557 1.00 2.53 C ATOM 6 CG LYS A 58 11.781 -3.338 -1.461 1.00 3.35 C ATOM 7 CD LYS A 58 12.966 -2.831 -0.653 1.00 3.98 C ATOM 8 CE LYS A 58 14.158 -2.488 -1.535 1.00 4.80 C ATOM 9 NZ LYS A 58 13.858 -1.377 -2.478 1.00 5.35 N ATOM 0 HA LYS A 58 11.862 -4.644 0.937 1.00 2.05 H new ATOM 0 HB2 LYS A 58 9.770 -4.008 -1.175 1.00 2.53 H new ATOM 0 HB3 LYS A 58 10.322 -2.862 0.030 1.00 2.53 H new ATOM 0 HG2 LYS A 58 12.086 -4.197 -2.058 1.00 3.35 H new ATOM 0 HG3 LYS A 58 11.456 -2.565 -2.158 1.00 3.35 H new ATOM 0 HD2 LYS A 58 12.668 -1.948 -0.089 1.00 3.98 H new ATOM 0 HD3 LYS A 58 13.260 -3.589 0.073 1.00 3.98 H new ATOM 0 HE2 LYS A 58 15.005 -2.211 -0.907 1.00 4.80 H new ATOM 0 HE3 LYS A 58 14.456 -3.371 -2.100 1.00 4.80 H new ATOM 0 HZ1 LYS A 58 14.732 -1.087 -2.962 1.00 5.35 H new ATOM 0 HZ2 LYS A 58 13.163 -1.697 -3.182 1.00 5.35 H new ATOM 0 HZ3 LYS A 58 13.470 -0.569 -1.950 1.00 5.35 H new ATOM 23 N PRO A 59 9.982 -4.561 2.626 1.00 1.15 N ATOM 24 CA PRO A 59 9.023 -4.758 3.716 1.00 1.02 C ATOM 25 C PRO A 59 7.819 -3.820 3.632 1.00 0.77 C ATOM 26 O PRO A 59 7.307 -3.356 4.649 1.00 1.03 O ATOM 27 CB PRO A 59 9.863 -4.448 4.953 1.00 1.43 C ATOM 28 CG PRO A 59 10.800 -3.396 4.488 1.00 1.62 C ATOM 29 CD PRO A 59 11.128 -3.734 3.057 1.00 1.49 C ATOM 0 HA PRO A 59 8.585 -5.756 3.704 1.00 1.02 H new ATOM 0 HB2 PRO A 59 9.245 -4.097 5.779 1.00 1.43 H new ATOM 0 HB3 PRO A 59 10.396 -5.331 5.307 1.00 1.43 H new ATOM 0 HG2 PRO A 59 10.345 -2.408 4.561 1.00 1.62 H new ATOM 0 HG3 PRO A 59 11.701 -3.378 5.101 1.00 1.62 H new ATOM 0 HD2 PRO A 59 11.228 -2.837 2.446 1.00 1.49 H new ATOM 0 HD3 PRO A 59 12.068 -4.280 2.979 1.00 1.49 H new ATOM 37 N TYR A 60 7.366 -3.550 2.416 1.00 0.55 N ATOM 38 CA TYR A 60 6.230 -2.670 2.205 1.00 0.38 C ATOM 39 C TYR A 60 5.327 -3.221 1.114 1.00 0.31 C ATOM 40 O TYR A 60 5.486 -2.919 -0.068 1.00 0.36 O ATOM 41 CB TYR A 60 6.693 -1.257 1.849 1.00 0.57 C ATOM 42 CG TYR A 60 7.360 -0.537 2.994 1.00 0.78 C ATOM 43 CD1 TYR A 60 6.600 0.034 4.001 1.00 0.90 C ATOM 44 CD2 TYR A 60 8.744 -0.442 3.075 1.00 1.01 C ATOM 45 CE1 TYR A 60 7.198 0.686 5.059 1.00 1.14 C ATOM 46 CE2 TYR A 60 9.351 0.206 4.132 1.00 1.21 C ATOM 47 CZ TYR A 60 8.574 0.768 5.121 1.00 1.25 C ATOM 48 OH TYR A 60 9.174 1.414 6.178 1.00 1.48 O ATOM 0 H TYR A 60 7.770 -3.930 1.560 1.00 0.55 H new ATOM 0 HA TYR A 60 5.663 -2.619 3.135 1.00 0.38 H new ATOM 0 HB2 TYR A 60 7.387 -1.311 1.010 1.00 0.57 H new ATOM 0 HB3 TYR A 60 5.834 -0.675 1.515 1.00 0.57 H new ATOM 0 HD1 TYR A 60 5.523 -0.032 3.957 1.00 0.90 H new ATOM 0 HD2 TYR A 60 9.354 -0.882 2.300 1.00 1.01 H new ATOM 0 HE1 TYR A 60 6.592 1.130 5.835 1.00 1.14 H new ATOM 0 HE2 TYR A 60 10.428 0.272 4.183 1.00 1.21 H new ATOM 0 HH TYR A 60 10.148 1.381 6.071 1.00 1.48 H new ATOM 58 N VAL A 61 4.387 -4.045 1.528 1.00 0.28 N ATOM 59 CA VAL A 61 3.426 -4.640 0.626 1.00 0.24 C ATOM 60 C VAL A 61 2.060 -4.620 1.279 1.00 0.23 C ATOM 61 O VAL A 61 1.943 -4.836 2.486 1.00 0.32 O ATOM 62 CB VAL A 61 3.807 -6.101 0.285 1.00 0.31 C ATOM 63 CG1 VAL A 61 2.723 -6.768 -0.543 1.00 0.91 C ATOM 64 CG2 VAL A 61 5.130 -6.146 -0.454 1.00 1.04 C ATOM 0 H VAL A 61 4.269 -4.321 2.503 1.00 0.28 H new ATOM 0 HA VAL A 61 3.417 -4.064 -0.300 1.00 0.24 H new ATOM 0 HB VAL A 61 3.908 -6.649 1.222 1.00 0.31 H new ATOM 0 HG11 VAL A 61 3.016 -7.793 -0.768 1.00 0.91 H new ATOM 0 HG12 VAL A 61 1.788 -6.773 0.018 1.00 0.91 H new ATOM 0 HG13 VAL A 61 2.585 -6.217 -1.473 1.00 0.91 H new ATOM 0 HG21 VAL A 61 5.382 -7.181 -0.686 1.00 1.04 H new ATOM 0 HG22 VAL A 61 5.049 -5.576 -1.380 1.00 1.04 H new ATOM 0 HG23 VAL A 61 5.911 -5.713 0.171 1.00 1.04 H new ATOM 74 N CYS A 62 1.036 -4.329 0.499 1.00 0.19 N ATOM 75 CA CYS A 62 -0.321 -4.425 0.993 1.00 0.24 C ATOM 76 C CYS A 62 -0.670 -5.885 1.167 1.00 0.27 C ATOM 77 O CYS A 62 -0.938 -6.576 0.194 1.00 0.26 O ATOM 78 CB CYS A 62 -1.317 -3.777 0.030 1.00 0.23 C ATOM 79 SG CYS A 62 -3.047 -4.039 0.450 1.00 0.38 S ATOM 0 H CYS A 62 1.118 -4.027 -0.472 1.00 0.19 H new ATOM 0 HA CYS A 62 -0.383 -3.896 1.944 1.00 0.24 H new ATOM 0 HB2 CYS A 62 -1.124 -2.705 -0.004 1.00 0.23 H new ATOM 0 HB3 CYS A 62 -1.138 -4.165 -0.973 1.00 0.23 H new ATOM 84 N GLU A 63 -0.668 -6.353 2.398 1.00 0.42 N ATOM 85 CA GLU A 63 -0.988 -7.741 2.672 1.00 0.54 C ATOM 86 C GLU A 63 -2.477 -7.976 2.459 1.00 0.46 C ATOM 87 O GLU A 63 -2.959 -9.107 2.489 1.00 0.50 O ATOM 88 CB GLU A 63 -0.589 -8.127 4.107 1.00 0.80 C ATOM 89 CG GLU A 63 0.159 -7.047 4.881 1.00 1.71 C ATOM 90 CD GLU A 63 -0.754 -5.945 5.386 1.00 2.18 C ATOM 91 OE1 GLU A 63 -1.348 -6.111 6.470 1.00 2.79 O ATOM 92 OE2 GLU A 63 -0.882 -4.913 4.694 1.00 2.53 O ATOM 0 H GLU A 63 -0.449 -5.795 3.224 1.00 0.42 H new ATOM 0 HA GLU A 63 -0.421 -8.369 1.985 1.00 0.54 H new ATOM 0 HB2 GLU A 63 -1.490 -8.391 4.660 1.00 0.80 H new ATOM 0 HB3 GLU A 63 0.033 -9.021 4.067 1.00 0.80 H new ATOM 0 HG2 GLU A 63 0.673 -7.503 5.727 1.00 1.71 H new ATOM 0 HG3 GLU A 63 0.925 -6.612 4.240 1.00 1.71 H new ATOM 99 N ARG A 64 -3.197 -6.888 2.223 1.00 0.40 N ATOM 100 CA ARG A 64 -4.632 -6.931 2.108 1.00 0.39 C ATOM 101 C ARG A 64 -5.094 -7.110 0.657 1.00 0.32 C ATOM 102 O ARG A 64 -6.205 -7.579 0.428 1.00 0.45 O ATOM 103 CB ARG A 64 -5.209 -5.671 2.742 1.00 0.50 C ATOM 104 CG ARG A 64 -4.577 -5.387 4.096 1.00 0.63 C ATOM 105 CD ARG A 64 -5.298 -4.307 4.874 1.00 0.82 C ATOM 106 NE ARG A 64 -4.571 -3.982 6.099 1.00 1.53 N ATOM 107 CZ ARG A 64 -5.143 -3.722 7.271 1.00 1.79 C ATOM 108 NH1 ARG A 64 -6.467 -3.727 7.393 1.00 1.41 N ATOM 109 NH2 ARG A 64 -4.379 -3.460 8.323 1.00 2.77 N ATOM 0 H ARG A 64 -2.796 -5.957 2.108 1.00 0.40 H new ATOM 0 HA ARG A 64 -5.006 -7.805 2.640 1.00 0.39 H new ATOM 0 HB2 ARG A 64 -5.046 -4.822 2.078 1.00 0.50 H new ATOM 0 HB3 ARG A 64 -6.287 -5.782 2.859 1.00 0.50 H new ATOM 0 HG2 ARG A 64 -4.566 -6.304 4.685 1.00 0.63 H new ATOM 0 HG3 ARG A 64 -3.539 -5.089 3.950 1.00 0.63 H new ATOM 0 HD2 ARG A 64 -5.400 -3.414 4.258 1.00 0.82 H new ATOM 0 HD3 ARG A 64 -6.306 -4.641 5.121 1.00 0.82 H new ATOM 0 HE ARG A 64 -3.553 -3.952 6.052 1.00 1.53 H new ATOM 0 HH11 ARG A 64 -7.053 -3.931 6.584 1.00 1.41 H new ATOM 0 HH12 ARG A 64 -6.897 -3.526 8.296 1.00 1.41 H new ATOM 0 HH21 ARG A 64 -3.363 -3.459 8.228 1.00 2.77 H new ATOM 0 HH22 ARG A 64 -4.807 -3.259 9.227 1.00 2.77 H new ATOM 123 N CYS A 65 -4.272 -6.734 -0.337 1.00 0.22 N ATOM 124 CA CYS A 65 -4.598 -7.136 -1.710 1.00 0.22 C ATOM 125 C CYS A 65 -3.361 -7.596 -2.502 1.00 0.19 C ATOM 126 O CYS A 65 -3.478 -8.020 -3.651 1.00 0.34 O ATOM 127 CB CYS A 65 -5.381 -6.045 -2.459 1.00 0.30 C ATOM 128 SG CYS A 65 -4.433 -4.583 -2.927 1.00 0.37 S ATOM 0 H CYS A 65 -3.422 -6.182 -0.225 1.00 0.22 H new ATOM 0 HA CYS A 65 -5.253 -8.004 -1.626 1.00 0.22 H new ATOM 0 HB2 CYS A 65 -5.806 -6.484 -3.362 1.00 0.30 H new ATOM 0 HB3 CYS A 65 -6.216 -5.729 -1.834 1.00 0.30 H new ATOM 133 N GLY A 66 -2.188 -7.531 -1.880 1.00 0.14 N ATOM 134 CA GLY A 66 -0.994 -8.136 -2.457 1.00 0.19 C ATOM 135 C GLY A 66 -0.198 -7.222 -3.370 1.00 0.22 C ATOM 136 O GLY A 66 0.666 -7.691 -4.108 1.00 0.43 O ATOM 0 H GLY A 66 -2.040 -7.069 -0.983 1.00 0.14 H new ATOM 0 HA2 GLY A 66 -0.346 -8.472 -1.647 1.00 0.19 H new ATOM 0 HA3 GLY A 66 -1.288 -9.022 -3.019 1.00 0.19 H new ATOM 140 N LYS A 67 -0.462 -5.926 -3.331 1.00 0.18 N ATOM 141 CA LYS A 67 0.277 -4.997 -4.184 1.00 0.22 C ATOM 142 C LYS A 67 1.385 -4.291 -3.412 1.00 0.21 C ATOM 143 O LYS A 67 1.227 -3.953 -2.237 1.00 0.28 O ATOM 144 CB LYS A 67 -0.656 -3.974 -4.826 1.00 0.30 C ATOM 145 CG LYS A 67 -1.746 -4.597 -5.683 1.00 0.42 C ATOM 146 CD LYS A 67 -1.177 -5.584 -6.693 1.00 1.31 C ATOM 147 CE LYS A 67 -0.279 -4.901 -7.712 1.00 1.76 C ATOM 148 NZ LYS A 67 0.406 -5.885 -8.589 1.00 2.07 N ATOM 0 H LYS A 67 -1.167 -5.495 -2.732 1.00 0.18 H new ATOM 0 HA LYS A 67 0.738 -5.586 -4.976 1.00 0.22 H new ATOM 0 HB2 LYS A 67 -1.120 -3.375 -4.042 1.00 0.30 H new ATOM 0 HB3 LYS A 67 -0.067 -3.293 -5.441 1.00 0.30 H new ATOM 0 HG2 LYS A 67 -2.465 -5.107 -5.042 1.00 0.42 H new ATOM 0 HG3 LYS A 67 -2.289 -3.811 -6.209 1.00 0.42 H new ATOM 0 HD2 LYS A 67 -0.611 -6.354 -6.169 1.00 1.31 H new ATOM 0 HD3 LYS A 67 -1.995 -6.086 -7.209 1.00 1.31 H new ATOM 0 HE2 LYS A 67 -0.873 -4.221 -8.323 1.00 1.76 H new ATOM 0 HE3 LYS A 67 0.465 -4.296 -7.194 1.00 1.76 H new ATOM 0 HZ1 LYS A 67 1.009 -5.382 -9.271 1.00 2.07 H new ATOM 0 HZ2 LYS A 67 0.993 -6.518 -8.009 1.00 2.07 H new ATOM 0 HZ3 LYS A 67 -0.304 -6.445 -9.103 1.00 2.07 H new ATOM 162 N ARG A 68 2.504 -4.078 -4.089 1.00 0.30 N ATOM 163 CA ARG A 68 3.696 -3.522 -3.474 1.00 0.34 C ATOM 164 C ARG A 68 3.821 -2.019 -3.634 1.00 0.26 C ATOM 165 O ARG A 68 3.296 -1.426 -4.577 1.00 0.31 O ATOM 166 CB ARG A 68 4.925 -4.151 -4.095 1.00 0.56 C ATOM 167 CG ARG A 68 5.019 -5.627 -3.855 1.00 0.83 C ATOM 168 CD ARG A 68 6.301 -6.180 -4.438 1.00 0.81 C ATOM 169 NE ARG A 68 6.501 -7.589 -4.116 1.00 1.47 N ATOM 170 CZ ARG A 68 7.326 -8.389 -4.787 1.00 2.02 C ATOM 171 NH1 ARG A 68 7.942 -7.941 -5.875 1.00 2.22 N ATOM 172 NH2 ARG A 68 7.516 -9.639 -4.384 1.00 2.91 N ATOM 0 H ARG A 68 2.609 -4.287 -5.082 1.00 0.30 H new ATOM 0 HA ARG A 68 3.613 -3.740 -2.409 1.00 0.34 H new ATOM 0 HB2 ARG A 68 4.918 -3.964 -5.169 1.00 0.56 H new ATOM 0 HB3 ARG A 68 5.815 -3.667 -3.693 1.00 0.56 H new ATOM 0 HG2 ARG A 68 4.982 -5.830 -2.785 1.00 0.83 H new ATOM 0 HG3 ARG A 68 4.162 -6.129 -4.304 1.00 0.83 H new ATOM 0 HD2 ARG A 68 6.286 -6.057 -5.521 1.00 0.81 H new ATOM 0 HD3 ARG A 68 7.146 -5.602 -4.063 1.00 0.81 H new ATOM 0 HE ARG A 68 5.979 -7.983 -3.333 1.00 1.47 H new ATOM 0 HH11 ARG A 68 7.782 -6.986 -6.195 1.00 2.22 H new ATOM 0 HH12 ARG A 68 8.575 -8.552 -6.391 1.00 2.22 H new ATOM 0 HH21 ARG A 68 7.029 -9.988 -3.558 1.00 2.91 H new ATOM 0 HH22 ARG A 68 8.149 -10.251 -4.900 1.00 2.91 H new ATOM 186 N PHE A 69 4.582 -1.438 -2.719 1.00 0.24 N ATOM 187 CA PHE A 69 4.970 -0.035 -2.755 1.00 0.23 C ATOM 188 C PHE A 69 6.297 0.131 -2.056 1.00 0.26 C ATOM 189 O PHE A 69 6.579 -0.517 -1.057 1.00 0.46 O ATOM 190 CB PHE A 69 3.926 0.863 -2.095 1.00 0.29 C ATOM 191 CG PHE A 69 2.847 1.317 -3.033 1.00 0.32 C ATOM 192 CD1 PHE A 69 3.012 2.469 -3.782 1.00 0.43 C ATOM 193 CD2 PHE A 69 1.678 0.593 -3.174 1.00 0.40 C ATOM 194 CE1 PHE A 69 2.027 2.893 -4.652 1.00 0.53 C ATOM 195 CE2 PHE A 69 0.692 1.012 -4.045 1.00 0.48 C ATOM 196 CZ PHE A 69 0.865 2.164 -4.783 1.00 0.52 C ATOM 0 H PHE A 69 4.955 -1.939 -1.913 1.00 0.24 H new ATOM 0 HA PHE A 69 5.050 0.266 -3.799 1.00 0.23 H new ATOM 0 HB2 PHE A 69 3.471 0.326 -1.263 1.00 0.29 H new ATOM 0 HB3 PHE A 69 4.424 1.738 -1.676 1.00 0.29 H new ATOM 0 HD1 PHE A 69 3.922 3.043 -3.685 1.00 0.43 H new ATOM 0 HD2 PHE A 69 1.535 -0.309 -2.597 1.00 0.40 H new ATOM 0 HE1 PHE A 69 2.167 3.795 -5.229 1.00 0.53 H new ATOM 0 HE2 PHE A 69 -0.216 0.437 -4.148 1.00 0.48 H new ATOM 0 HZ PHE A 69 0.092 2.494 -5.462 1.00 0.52 H new ATOM 206 N VAL A 70 7.114 0.993 -2.608 1.00 0.25 N ATOM 207 CA VAL A 70 8.421 1.258 -2.071 1.00 0.31 C ATOM 208 C VAL A 70 8.331 2.294 -0.959 1.00 0.27 C ATOM 209 O VAL A 70 9.086 2.251 0.013 1.00 0.33 O ATOM 210 CB VAL A 70 9.362 1.729 -3.202 1.00 0.42 C ATOM 211 CG1 VAL A 70 10.465 2.613 -2.671 1.00 0.55 C ATOM 212 CG2 VAL A 70 9.946 0.531 -3.932 1.00 0.71 C ATOM 0 H VAL A 70 6.889 1.531 -3.445 1.00 0.25 H new ATOM 0 HA VAL A 70 8.831 0.343 -1.643 1.00 0.31 H new ATOM 0 HB VAL A 70 8.774 2.320 -3.904 1.00 0.42 H new ATOM 0 HG11 VAL A 70 11.108 2.926 -3.493 1.00 0.55 H new ATOM 0 HG12 VAL A 70 10.030 3.492 -2.196 1.00 0.55 H new ATOM 0 HG13 VAL A 70 11.054 2.060 -1.940 1.00 0.55 H new ATOM 0 HG21 VAL A 70 10.607 0.876 -4.727 1.00 0.71 H new ATOM 0 HG22 VAL A 70 10.511 -0.083 -3.230 1.00 0.71 H new ATOM 0 HG23 VAL A 70 9.139 -0.061 -4.363 1.00 0.71 H new ATOM 222 N GLN A 71 7.384 3.211 -1.092 1.00 0.22 N ATOM 223 CA GLN A 71 7.210 4.260 -0.142 1.00 0.22 C ATOM 224 C GLN A 71 6.152 3.860 0.870 1.00 0.21 C ATOM 225 O GLN A 71 5.067 3.416 0.492 1.00 0.20 O ATOM 226 CB GLN A 71 6.766 5.485 -0.911 1.00 0.29 C ATOM 227 CG GLN A 71 7.546 5.708 -2.199 1.00 0.48 C ATOM 228 CD GLN A 71 8.926 6.317 -1.998 1.00 1.22 C ATOM 229 OE1 GLN A 71 9.573 6.010 -0.886 1.00 1.90 O flip ATOM 230 NE2 GLN A 71 9.413 7.055 -2.851 1.00 1.98 N flip ATOM 0 H GLN A 71 6.722 3.234 -1.868 1.00 0.22 H new ATOM 0 HA GLN A 71 8.135 4.462 0.399 1.00 0.22 H new ATOM 0 HB2 GLN A 71 5.706 5.391 -1.149 1.00 0.29 H new ATOM 0 HB3 GLN A 71 6.873 6.363 -0.274 1.00 0.29 H new ATOM 0 HG2 GLN A 71 7.654 4.754 -2.714 1.00 0.48 H new ATOM 0 HG3 GLN A 71 6.966 6.359 -2.853 1.00 0.48 H new ATOM 0 HE21 GLN A 71 8.887 7.272 -3.698 1.00 1.98 H new ATOM 0 HE22 GLN A 71 10.343 7.451 -2.712 1.00 1.98 H new ATOM 239 N SER A 72 6.467 4.017 2.148 1.00 0.28 N ATOM 240 CA SER A 72 5.523 3.701 3.207 1.00 0.34 C ATOM 241 C SER A 72 4.296 4.597 3.102 1.00 0.28 C ATOM 242 O SER A 72 3.175 4.174 3.386 1.00 0.33 O ATOM 243 CB SER A 72 6.192 3.858 4.573 1.00 0.46 C ATOM 244 OG SER A 72 6.890 5.088 4.664 1.00 1.52 O ATOM 0 H SER A 72 7.370 4.361 2.475 1.00 0.28 H new ATOM 0 HA SER A 72 5.202 2.665 3.098 1.00 0.34 H new ATOM 0 HB2 SER A 72 5.438 3.806 5.358 1.00 0.46 H new ATOM 0 HB3 SER A 72 6.883 3.032 4.739 1.00 0.46 H new ATOM 0 HG SER A 72 7.307 5.163 5.548 1.00 1.52 H new ATOM 250 N SER A 73 4.516 5.829 2.661 1.00 0.25 N ATOM 251 CA SER A 73 3.425 6.762 2.449 1.00 0.29 C ATOM 252 C SER A 73 2.523 6.282 1.317 1.00 0.24 C ATOM 253 O SER A 73 1.303 6.293 1.446 1.00 0.24 O ATOM 254 CB SER A 73 3.977 8.154 2.148 1.00 0.39 C ATOM 255 OG SER A 73 5.007 8.093 1.173 1.00 1.39 O ATOM 0 H SER A 73 5.440 6.202 2.444 1.00 0.25 H new ATOM 0 HA SER A 73 2.827 6.815 3.359 1.00 0.29 H new ATOM 0 HB2 SER A 73 3.173 8.799 1.793 1.00 0.39 H new ATOM 0 HB3 SER A 73 4.364 8.601 3.063 1.00 0.39 H new ATOM 0 HG SER A 73 5.343 8.996 0.996 1.00 1.39 H new ATOM 261 N GLN A 74 3.127 5.807 0.231 1.00 0.21 N ATOM 262 CA GLN A 74 2.371 5.368 -0.930 1.00 0.22 C ATOM 263 C GLN A 74 1.755 4.006 -0.665 1.00 0.17 C ATOM 264 O GLN A 74 0.774 3.623 -1.294 1.00 0.16 O ATOM 265 CB GLN A 74 3.263 5.330 -2.171 1.00 0.26 C ATOM 266 CG GLN A 74 3.602 6.711 -2.710 1.00 0.95 C ATOM 267 CD GLN A 74 2.386 7.439 -3.252 1.00 1.40 C ATOM 268 OE1 GLN A 74 1.445 6.694 -3.814 1.00 2.23 O flip ATOM 269 NE2 GLN A 74 2.298 8.665 -3.184 1.00 1.85 N flip ATOM 0 H GLN A 74 4.138 5.718 0.134 1.00 0.21 H new ATOM 0 HA GLN A 74 1.568 6.081 -1.116 1.00 0.22 H new ATOM 0 HB2 GLN A 74 4.187 4.805 -1.930 1.00 0.26 H new ATOM 0 HB3 GLN A 74 2.764 4.755 -2.951 1.00 0.26 H new ATOM 0 HG2 GLN A 74 4.054 7.306 -1.916 1.00 0.95 H new ATOM 0 HG3 GLN A 74 4.347 6.616 -3.500 1.00 0.95 H new ATOM 0 HE21 GLN A 74 3.042 9.206 -2.744 1.00 1.85 H new ATOM 0 HE22 GLN A 74 1.481 9.140 -3.568 1.00 1.85 H new ATOM 278 N LEU A 75 2.342 3.286 0.276 1.00 0.19 N ATOM 279 CA LEU A 75 1.778 2.037 0.747 1.00 0.22 C ATOM 280 C LEU A 75 0.445 2.300 1.419 1.00 0.18 C ATOM 281 O LEU A 75 -0.572 1.711 1.063 1.00 0.20 O ATOM 282 CB LEU A 75 2.756 1.363 1.719 1.00 0.36 C ATOM 283 CG LEU A 75 2.151 0.278 2.606 1.00 0.75 C ATOM 284 CD1 LEU A 75 1.630 -0.845 1.749 1.00 0.54 C ATOM 285 CD2 LEU A 75 3.172 -0.238 3.605 1.00 1.87 C ATOM 0 H LEU A 75 3.216 3.550 0.731 1.00 0.19 H new ATOM 0 HA LEU A 75 1.613 1.367 -0.097 1.00 0.22 H new ATOM 0 HB2 LEU A 75 3.571 0.925 1.143 1.00 0.36 H new ATOM 0 HB3 LEU A 75 3.193 2.130 2.358 1.00 0.36 H new ATOM 0 HG LEU A 75 1.323 0.707 3.170 1.00 0.75 H new ATOM 0 HD11 LEU A 75 1.199 -1.618 2.385 1.00 0.54 H new ATOM 0 HD12 LEU A 75 0.865 -0.462 1.073 1.00 0.54 H new ATOM 0 HD13 LEU A 75 2.449 -1.269 1.167 1.00 0.54 H new ATOM 0 HD21 LEU A 75 2.716 -1.010 4.225 1.00 1.87 H new ATOM 0 HD22 LEU A 75 4.024 -0.658 3.070 1.00 1.87 H new ATOM 0 HD23 LEU A 75 3.509 0.583 4.237 1.00 1.87 H new ATOM 297 N ALA A 76 0.459 3.189 2.389 1.00 0.21 N ATOM 298 CA ALA A 76 -0.766 3.613 3.045 1.00 0.23 C ATOM 299 C ALA A 76 -1.642 4.404 2.090 1.00 0.15 C ATOM 300 O ALA A 76 -2.854 4.437 2.250 1.00 0.19 O ATOM 301 CB ALA A 76 -0.456 4.423 4.292 1.00 0.34 C ATOM 0 H ALA A 76 1.305 3.635 2.744 1.00 0.21 H new ATOM 0 HA ALA A 76 -1.316 2.722 3.348 1.00 0.23 H new ATOM 0 HB1 ALA A 76 -1.388 4.730 4.767 1.00 0.34 H new ATOM 0 HB2 ALA A 76 0.122 3.814 4.987 1.00 0.34 H new ATOM 0 HB3 ALA A 76 0.120 5.307 4.018 1.00 0.34 H new ATOM 307 N ASN A 77 -1.031 5.036 1.090 1.00 0.14 N ATOM 308 CA ASN A 77 -1.801 5.682 0.029 1.00 0.16 C ATOM 309 C ASN A 77 -2.579 4.616 -0.737 1.00 0.15 C ATOM 310 O ASN A 77 -3.715 4.829 -1.161 1.00 0.21 O ATOM 311 CB ASN A 77 -0.886 6.445 -0.932 1.00 0.23 C ATOM 312 CG ASN A 77 -1.655 7.320 -1.909 1.00 0.57 C ATOM 313 OD1 ASN A 77 -2.617 8.075 -1.404 1.00 1.32 O flip ATOM 314 ND2 ASN A 77 -1.360 7.341 -3.103 1.00 1.33 N flip ATOM 0 H ASN A 77 -0.019 5.114 0.992 1.00 0.14 H new ATOM 0 HA ASN A 77 -2.487 6.399 0.480 1.00 0.16 H new ATOM 0 HB2 ASN A 77 -0.200 7.067 -0.357 1.00 0.23 H new ATOM 0 HB3 ASN A 77 -0.278 5.733 -1.490 1.00 0.23 H new ATOM 0 HD21 ASN A 77 -0.612 6.743 -3.454 1.00 1.33 H new ATOM 0 HD22 ASN A 77 -1.864 7.956 -3.742 1.00 1.33 H new ATOM 321 N HIS A 78 -1.952 3.456 -0.892 1.00 0.13 N ATOM 322 CA HIS A 78 -2.583 2.308 -1.515 1.00 0.15 C ATOM 323 C HIS A 78 -3.735 1.786 -0.652 1.00 0.15 C ATOM 324 O HIS A 78 -4.798 1.428 -1.163 1.00 0.22 O ATOM 325 CB HIS A 78 -1.519 1.233 -1.724 1.00 0.20 C ATOM 326 CG HIS A 78 -2.032 -0.093 -2.157 1.00 0.26 C ATOM 327 ND1 HIS A 78 -2.208 -0.471 -3.469 1.00 0.41 N ATOM 328 CD2 HIS A 78 -2.374 -1.154 -1.408 1.00 0.28 C ATOM 329 CE1 HIS A 78 -2.641 -1.732 -3.474 1.00 0.46 C ATOM 330 NE2 HIS A 78 -2.761 -2.201 -2.240 1.00 0.38 N ATOM 0 H HIS A 78 -0.993 3.289 -0.588 1.00 0.13 H new ATOM 0 HA HIS A 78 -3.009 2.593 -2.477 1.00 0.15 H new ATOM 0 HB2 HIS A 78 -0.807 1.590 -2.469 1.00 0.20 H new ATOM 0 HB3 HIS A 78 -0.968 1.104 -0.792 1.00 0.20 H new ATOM 0 HD1 HIS A 78 -2.038 0.110 -4.290 1.00 0.41 H new ATOM 0 HD2 HIS A 78 -2.352 -1.189 -0.329 1.00 0.28 H new ATOM 0 HE1 HIS A 78 -2.865 -2.297 -4.367 1.00 0.46 H new ATOM 338 N ILE A 79 -3.513 1.742 0.658 1.00 0.18 N ATOM 339 CA ILE A 79 -4.542 1.333 1.605 1.00 0.26 C ATOM 340 C ILE A 79 -5.651 2.379 1.645 1.00 0.27 C ATOM 341 O ILE A 79 -6.824 2.055 1.792 1.00 0.34 O ATOM 342 CB ILE A 79 -3.959 1.177 3.028 1.00 0.48 C ATOM 343 CG1 ILE A 79 -2.601 0.471 2.991 1.00 0.68 C ATOM 344 CG2 ILE A 79 -4.925 0.414 3.917 1.00 0.49 C ATOM 345 CD1 ILE A 79 -2.643 -0.927 2.427 1.00 0.70 C ATOM 0 H ILE A 79 -2.622 1.987 1.089 1.00 0.18 H new ATOM 0 HA ILE A 79 -4.937 0.372 1.275 1.00 0.26 H new ATOM 0 HB ILE A 79 -3.813 2.174 3.443 1.00 0.48 H new ATOM 0 HG12 ILE A 79 -1.910 1.069 2.397 1.00 0.68 H new ATOM 0 HG13 ILE A 79 -2.198 0.430 4.003 1.00 0.68 H new ATOM 0 HG21 ILE A 79 -4.499 0.313 4.915 1.00 0.49 H new ATOM 0 HG22 ILE A 79 -5.869 0.956 3.978 1.00 0.49 H new ATOM 0 HG23 ILE A 79 -5.102 -0.576 3.496 1.00 0.49 H new ATOM 0 HD11 ILE A 79 -1.640 -1.354 2.437 1.00 0.70 H new ATOM 0 HD12 ILE A 79 -3.306 -1.544 3.033 1.00 0.70 H new ATOM 0 HD13 ILE A 79 -3.013 -0.895 1.402 1.00 0.70 H new ATOM 357 N ARG A 80 -5.258 3.640 1.521 1.00 0.28 N ATOM 358 CA ARG A 80 -6.185 4.746 1.443 1.00 0.38 C ATOM 359 C ARG A 80 -7.163 4.596 0.280 1.00 0.43 C ATOM 360 O ARG A 80 -8.334 4.962 0.396 1.00 0.58 O ATOM 361 CB ARG A 80 -5.384 6.028 1.291 1.00 0.47 C ATOM 362 CG ARG A 80 -5.050 6.697 2.610 1.00 0.74 C ATOM 363 CD ARG A 80 -6.267 7.385 3.199 1.00 1.32 C ATOM 364 NE ARG A 80 -6.836 8.371 2.282 1.00 2.27 N ATOM 365 CZ ARG A 80 -8.114 8.388 1.910 1.00 3.19 C ATOM 366 NH1 ARG A 80 -8.963 7.483 2.386 1.00 3.47 N ATOM 367 NH2 ARG A 80 -8.542 9.318 1.071 1.00 4.21 N ATOM 0 H ARG A 80 -4.278 3.919 1.472 1.00 0.28 H new ATOM 0 HA ARG A 80 -6.781 4.768 2.355 1.00 0.38 H new ATOM 0 HB2 ARG A 80 -4.458 5.807 0.761 1.00 0.47 H new ATOM 0 HB3 ARG A 80 -5.947 6.726 0.672 1.00 0.47 H new ATOM 0 HG2 ARG A 80 -4.673 5.954 3.313 1.00 0.74 H new ATOM 0 HG3 ARG A 80 -4.254 7.426 2.460 1.00 0.74 H new ATOM 0 HD2 ARG A 80 -7.023 6.638 3.443 1.00 1.32 H new ATOM 0 HD3 ARG A 80 -5.990 7.875 4.132 1.00 1.32 H new ATOM 0 HE ARG A 80 -6.217 9.089 1.905 1.00 2.27 H new ATOM 0 HH11 ARG A 80 -8.636 6.771 3.039 1.00 3.47 H new ATOM 0 HH12 ARG A 80 -9.941 7.500 2.098 1.00 3.47 H new ATOM 0 HH21 ARG A 80 -7.893 10.018 0.712 1.00 4.21 H new ATOM 0 HH22 ARG A 80 -9.521 9.334 0.784 1.00 4.21 H new ATOM 381 N HIS A 81 -6.684 4.051 -0.837 1.00 0.41 N ATOM 382 CA HIS A 81 -7.532 3.866 -2.013 1.00 0.53 C ATOM 383 C HIS A 81 -8.358 2.581 -1.889 1.00 0.51 C ATOM 384 O HIS A 81 -9.095 2.208 -2.801 1.00 0.64 O ATOM 385 CB HIS A 81 -6.696 3.856 -3.301 1.00 0.65 C ATOM 386 CG HIS A 81 -7.521 3.949 -4.551 1.00 1.29 C ATOM 387 ND1 HIS A 81 -7.176 3.324 -5.729 1.00 2.21 N ATOM 388 CD2 HIS A 81 -8.684 4.597 -4.799 1.00 1.98 C ATOM 389 CE1 HIS A 81 -8.091 3.582 -6.646 1.00 2.90 C ATOM 390 NE2 HIS A 81 -9.019 4.353 -6.107 1.00 2.72 N ATOM 0 H HIS A 81 -5.722 3.732 -0.952 1.00 0.41 H new ATOM 0 HA HIS A 81 -8.220 4.710 -2.068 1.00 0.53 H new ATOM 0 HB2 HIS A 81 -5.994 4.690 -3.276 1.00 0.65 H new ATOM 0 HB3 HIS A 81 -6.104 2.941 -3.333 1.00 0.65 H new ATOM 0 HD2 HIS A 81 -9.245 5.196 -4.096 1.00 1.98 H new ATOM 0 HE1 HIS A 81 -8.082 3.223 -7.665 1.00 2.90 H new ATOM 0 HE2 HIS A 81 -9.847 4.708 -6.584 1.00 2.72 H new ATOM 399 N HIS A 82 -8.235 1.911 -0.751 1.00 0.45 N ATOM 400 CA HIS A 82 -9.094 0.776 -0.435 1.00 0.51 C ATOM 401 C HIS A 82 -10.445 1.292 0.044 1.00 0.76 C ATOM 402 O HIS A 82 -10.844 1.078 1.192 1.00 0.92 O ATOM 403 CB HIS A 82 -8.447 -0.107 0.635 1.00 0.46 C ATOM 404 CG HIS A 82 -7.702 -1.283 0.094 1.00 0.37 C ATOM 405 ND1 HIS A 82 -8.214 -2.168 -0.831 1.00 0.71 N ATOM 406 CD2 HIS A 82 -6.453 -1.719 0.375 1.00 0.71 C ATOM 407 CE1 HIS A 82 -7.277 -3.096 -1.071 1.00 0.51 C ATOM 408 NE2 HIS A 82 -6.190 -2.865 -0.364 1.00 0.61 N ATOM 0 H HIS A 82 -7.548 2.134 -0.030 1.00 0.45 H new ATOM 0 HA HIS A 82 -9.234 0.169 -1.330 1.00 0.51 H new ATOM 0 HB2 HIS A 82 -7.762 0.501 1.226 1.00 0.46 H new ATOM 0 HB3 HIS A 82 -9.223 -0.464 1.313 1.00 0.46 H new ATOM 0 HD1 HIS A 82 -9.140 -2.124 -1.256 1.00 0.71 H new ATOM 0 HD2 HIS A 82 -5.768 -1.250 1.066 1.00 0.71 H new ATOM 0 HE1 HIS A 82 -7.397 -3.924 -1.754 1.00 0.51 H new ATOM 416 N ASP A 83 -11.129 1.986 -0.850 1.00 1.24 N ATOM 417 CA ASP A 83 -12.369 2.668 -0.522 1.00 1.60 C ATOM 418 C ASP A 83 -13.557 1.741 -0.734 1.00 1.90 C ATOM 419 O ASP A 83 -14.083 1.212 0.264 1.00 2.37 O ATOM 420 CB ASP A 83 -12.517 3.921 -1.388 1.00 2.37 C ATOM 421 CG ASP A 83 -13.544 4.895 -0.846 1.00 2.92 C ATOM 422 OD1 ASP A 83 -14.752 4.710 -1.103 1.00 3.43 O ATOM 423 OD2 ASP A 83 -13.141 5.867 -0.177 1.00 3.31 O ATOM 424 OXT ASP A 83 -13.950 1.532 -1.900 1.00 2.40 O ATOM 0 H ASP A 83 -10.841 2.092 -1.823 1.00 1.24 H new ATOM 0 HA ASP A 83 -12.342 2.961 0.528 1.00 1.60 H new ATOM 0 HB2 ASP A 83 -11.552 4.422 -1.461 1.00 2.37 H new ATOM 0 HB3 ASP A 83 -12.801 3.627 -2.398 1.00 2.37 H new TER 429 ASP A 83 HETATM 430 ZN ZN A 101 -4.374 -3.084 -1.177 1.00 0.41 ZN