USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 240 hydrogens (3 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 26 HIS HD1 : A 26 HIS ND1 : A 31 ZNZN :(H bumps) USER MOD Single : A 1 MET CE :methyl -171:sc= -0.0121 (180deg=-0.144) USER MOD Single : A 2 ASN : amide:sc= -0.355 K(o=-0.36,f=-3.3!) USER MOD Single : A 4 ASN : amide:sc= 0 K(o=0,f=-2.2!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.0437 X(o=-0.044,f=-0.044) USER MOD Single : A 20 CYS SG : rot 135:sc= 1.07 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 7.686 11.088 -6.159 1.00 3.34 C HETATM 2 O ACE A 0 6.702 11.403 -5.485 1.00 4.14 O HETATM 3 CH3 ACE A 0 9.083 11.444 -5.678 1.00 4.15 C HETATM 0 H1 ACE A 0 9.666 10.532 -5.548 1.00 4.15 H new HETATM 0 H2 ACE A 0 9.569 12.084 -6.414 1.00 4.15 H new HETATM 0 H3 ACE A 0 9.017 11.971 -4.726 1.00 4.15 H new ATOM 7 N MET A 1 7.569 10.472 -7.337 1.00 2.55 N ATOM 8 CA MET A 1 6.364 9.733 -7.696 1.00 1.98 C ATOM 9 C MET A 1 6.362 8.423 -6.917 1.00 1.95 C ATOM 10 O MET A 1 7.344 7.676 -6.959 1.00 2.92 O ATOM 11 CB MET A 1 6.336 9.397 -9.194 1.00 2.47 C ATOM 12 CG MET A 1 6.262 10.629 -10.096 1.00 3.11 C ATOM 13 SD MET A 1 6.021 10.253 -11.856 1.00 4.13 S ATOM 14 CE MET A 1 7.494 9.259 -12.230 1.00 5.34 C ATOM 0 H MET A 1 8.294 10.472 -8.055 1.00 2.55 H new ATOM 0 HA MET A 1 5.496 10.348 -7.461 1.00 1.98 H new ATOM 0 HB2 MET A 1 7.229 8.825 -9.446 1.00 2.47 H new ATOM 0 HB3 MET A 1 5.479 8.756 -9.398 1.00 2.47 H new ATOM 0 HG2 MET A 1 5.444 11.264 -9.757 1.00 3.11 H new ATOM 0 HG3 MET A 1 7.181 11.204 -9.982 1.00 3.11 H new ATOM 0 HE1 MET A 1 7.559 9.095 -13.306 1.00 5.34 H new ATOM 0 HE2 MET A 1 8.385 9.786 -11.889 1.00 5.34 H new ATOM 0 HE3 MET A 1 7.423 8.298 -11.720 1.00 5.34 H new ATOM 24 N ASN A 2 5.291 8.142 -6.185 1.00 1.27 N ATOM 25 CA ASN A 2 4.922 6.797 -5.757 1.00 1.02 C ATOM 26 C ASN A 2 3.417 6.827 -5.495 1.00 0.92 C ATOM 27 O ASN A 2 2.898 7.903 -5.171 1.00 1.09 O ATOM 28 CB ASN A 2 5.710 6.322 -4.516 1.00 1.08 C ATOM 29 CG ASN A 2 6.720 5.237 -4.878 1.00 1.58 C ATOM 30 OD1 ASN A 2 6.445 4.357 -5.689 1.00 1.88 O ATOM 31 ND2 ASN A 2 7.913 5.275 -4.319 1.00 2.17 N ATOM 0 H ASN A 2 4.640 8.859 -5.865 1.00 1.27 H new ATOM 0 HA ASN A 2 5.175 6.075 -6.533 1.00 1.02 H new ATOM 0 HB2 ASN A 2 6.229 7.169 -4.067 1.00 1.08 H new ATOM 0 HB3 ASN A 2 5.016 5.940 -3.767 1.00 1.08 H new ATOM 0 HD21 ASN A 2 8.612 4.572 -4.560 1.00 2.17 H new ATOM 0 HD22 ASN A 2 8.138 6.008 -3.646 1.00 2.17 H new ATOM 38 N PRO A 3 2.706 5.692 -5.598 1.00 0.87 N ATOM 39 CA PRO A 3 1.281 5.657 -5.313 1.00 0.95 C ATOM 40 C PRO A 3 1.038 5.911 -3.825 1.00 0.76 C ATOM 41 O PRO A 3 1.979 5.927 -3.027 1.00 0.73 O ATOM 42 CB PRO A 3 0.808 4.278 -5.777 1.00 1.23 C ATOM 43 CG PRO A 3 2.051 3.396 -5.714 1.00 1.24 C ATOM 44 CD PRO A 3 3.213 4.367 -5.919 1.00 0.98 C ATOM 0 HA PRO A 3 0.721 6.435 -5.831 1.00 0.95 H new ATOM 0 HB2 PRO A 3 0.018 3.894 -5.132 1.00 1.23 H new ATOM 0 HB3 PRO A 3 0.403 4.319 -6.788 1.00 1.23 H new ATOM 0 HG2 PRO A 3 2.126 2.882 -4.756 1.00 1.24 H new ATOM 0 HG3 PRO A 3 2.033 2.628 -6.487 1.00 1.24 H new ATOM 0 HD2 PRO A 3 4.054 4.107 -5.276 1.00 0.98 H new ATOM 0 HD3 PRO A 3 3.574 4.328 -6.947 1.00 0.98 H new ATOM 52 N ASN A 4 -0.227 6.083 -3.444 1.00 0.75 N ATOM 53 CA ASN A 4 -0.621 6.183 -2.046 1.00 0.58 C ATOM 54 C ASN A 4 -1.473 4.969 -1.722 1.00 0.51 C ATOM 55 O ASN A 4 -2.235 4.494 -2.567 1.00 0.69 O ATOM 56 CB ASN A 4 -1.360 7.492 -1.742 1.00 0.80 C ATOM 57 CG ASN A 4 -0.443 8.691 -1.908 1.00 0.90 C ATOM 58 OD1 ASN A 4 0.360 9.007 -1.038 1.00 1.44 O ATOM 59 ND2 ASN A 4 -0.503 9.366 -3.040 1.00 1.41 N ATOM 0 H ASN A 4 -1.005 6.157 -4.099 1.00 0.75 H new ATOM 0 HA ASN A 4 0.268 6.200 -1.415 1.00 0.58 H new ATOM 0 HB2 ASN A 4 -2.218 7.592 -2.407 1.00 0.80 H new ATOM 0 HB3 ASN A 4 -1.748 7.466 -0.724 1.00 0.80 H new ATOM 0 HD21 ASN A 4 0.122 10.157 -3.196 1.00 1.41 H new ATOM 0 HD22 ASN A 4 -1.174 9.097 -3.759 1.00 1.41 H new ATOM 66 N CYS A 5 -1.308 4.465 -0.505 1.00 0.42 N ATOM 67 CA CYS A 5 -2.115 3.439 0.111 1.00 0.49 C ATOM 68 C CYS A 5 -3.498 4.050 0.297 1.00 0.44 C ATOM 69 O CYS A 5 -3.648 5.040 1.016 1.00 0.64 O ATOM 70 CB CYS A 5 -1.416 3.104 1.427 1.00 0.75 C ATOM 71 SG CYS A 5 -2.288 1.947 2.519 1.00 0.67 S ATOM 0 H CYS A 5 -0.560 4.787 0.109 1.00 0.42 H new ATOM 0 HA CYS A 5 -2.227 2.519 -0.463 1.00 0.49 H new ATOM 0 HB2 CYS A 5 -0.435 2.688 1.199 1.00 0.75 H new ATOM 0 HB3 CYS A 5 -1.249 4.032 1.973 1.00 0.75 H new ATOM 76 N ALA A 6 -4.503 3.466 -0.349 1.00 0.73 N ATOM 77 CA ALA A 6 -5.874 3.945 -0.318 1.00 1.03 C ATOM 78 C ALA A 6 -6.521 3.788 1.070 1.00 0.89 C ATOM 79 O ALA A 6 -7.673 4.186 1.238 1.00 1.14 O ATOM 80 CB ALA A 6 -6.668 3.198 -1.401 1.00 1.47 C ATOM 0 H ALA A 6 -4.380 2.629 -0.919 1.00 0.73 H new ATOM 0 HA ALA A 6 -5.882 5.016 -0.523 1.00 1.03 H new ATOM 0 HB1 ALA A 6 -7.702 3.542 -1.396 1.00 1.47 H new ATOM 0 HB2 ALA A 6 -6.225 3.394 -2.377 1.00 1.47 H new ATOM 0 HB3 ALA A 6 -6.641 2.127 -1.199 1.00 1.47 H new ATOM 86 N ARG A 7 -5.843 3.183 2.056 1.00 0.57 N ATOM 87 CA ARG A 7 -6.402 2.952 3.389 1.00 0.45 C ATOM 88 C ARG A 7 -6.019 4.078 4.326 1.00 0.55 C ATOM 89 O ARG A 7 -6.879 4.578 5.055 1.00 0.89 O ATOM 90 CB ARG A 7 -5.886 1.621 3.952 1.00 0.45 C ATOM 91 CG ARG A 7 -6.572 1.195 5.262 1.00 0.73 C ATOM 92 CD ARG A 7 -5.653 1.185 6.494 1.00 2.24 C ATOM 93 NE ARG A 7 -6.053 0.090 7.382 1.00 3.31 N ATOM 94 CZ ARG A 7 -5.611 -0.213 8.604 1.00 4.57 C ATOM 95 NH1 ARG A 7 -4.732 0.545 9.251 1.00 5.24 N ATOM 96 NH2 ARG A 7 -6.084 -1.315 9.166 1.00 5.75 N ATOM 0 H ARG A 7 -4.888 2.840 1.947 1.00 0.57 H new ATOM 0 HA ARG A 7 -7.488 2.914 3.305 1.00 0.45 H new ATOM 0 HB2 ARG A 7 -6.032 0.840 3.206 1.00 0.45 H new ATOM 0 HB3 ARG A 7 -4.813 1.701 4.124 1.00 0.45 H new ATOM 0 HG2 ARG A 7 -7.408 1.868 5.454 1.00 0.73 H new ATOM 0 HG3 ARG A 7 -6.990 0.197 5.129 1.00 0.73 H new ATOM 0 HD2 ARG A 7 -4.614 1.060 6.187 1.00 2.24 H new ATOM 0 HD3 ARG A 7 -5.718 2.138 7.019 1.00 2.24 H new ATOM 0 HE ARG A 7 -6.774 -0.530 7.012 1.00 3.31 H new ATOM 0 HH11 ARG A 7 -4.371 1.393 8.814 1.00 5.24 H new ATOM 0 HH12 ARG A 7 -4.419 0.279 10.185 1.00 5.24 H new ATOM 0 HH21 ARG A 7 -6.759 -1.894 8.666 1.00 5.75 H new ATOM 0 HH22 ARG A 7 -5.774 -1.585 10.099 1.00 5.75 H new ATOM 110 N CYS A 8 -4.730 4.403 4.393 1.00 0.42 N ATOM 111 CA CYS A 8 -4.202 5.384 5.320 1.00 0.44 C ATOM 112 C CYS A 8 -4.191 6.759 4.629 1.00 0.51 C ATOM 113 O CYS A 8 -4.852 7.692 5.091 1.00 0.87 O ATOM 114 CB CYS A 8 -2.829 4.878 5.801 1.00 0.45 C ATOM 115 SG CYS A 8 -1.671 4.801 4.417 1.00 0.57 S ATOM 0 H CYS A 8 -4.019 3.983 3.794 1.00 0.42 H new ATOM 0 HA CYS A 8 -4.816 5.513 6.212 1.00 0.44 H new ATOM 0 HB2 CYS A 8 -2.440 5.541 6.574 1.00 0.45 H new ATOM 0 HB3 CYS A 8 -2.935 3.891 6.251 1.00 0.45 H new ATOM 120 N GLY A 9 -3.726 6.776 3.379 1.00 0.52 N ATOM 121 CA GLY A 9 -3.547 7.923 2.504 1.00 0.63 C ATOM 122 C GLY A 9 -2.067 8.206 2.232 1.00 0.55 C ATOM 123 O GLY A 9 -1.761 9.169 1.531 1.00 0.72 O ATOM 0 H GLY A 9 -3.442 5.911 2.919 1.00 0.52 H new ATOM 0 HA2 GLY A 9 -4.062 7.744 1.560 1.00 0.63 H new ATOM 0 HA3 GLY A 9 -4.008 8.801 2.957 1.00 0.63 H new ATOM 127 N LYS A 10 -1.134 7.409 2.759 1.00 0.45 N ATOM 128 CA LYS A 10 0.292 7.713 2.755 1.00 0.46 C ATOM 129 C LYS A 10 0.980 7.097 1.545 1.00 0.38 C ATOM 130 O LYS A 10 0.525 6.076 1.020 1.00 0.39 O ATOM 131 CB LYS A 10 0.903 7.157 4.047 1.00 0.67 C ATOM 132 CG LYS A 10 0.256 7.801 5.274 1.00 0.80 C ATOM 133 CD LYS A 10 1.024 7.423 6.539 1.00 1.49 C ATOM 134 CE LYS A 10 0.538 8.302 7.691 1.00 2.37 C ATOM 135 NZ LYS A 10 1.164 7.944 8.974 1.00 3.50 N ATOM 0 H LYS A 10 -1.356 6.520 3.207 1.00 0.45 H new ATOM 0 HA LYS A 10 0.433 8.792 2.699 1.00 0.46 H new ATOM 0 HB2 LYS A 10 0.767 6.076 4.083 1.00 0.67 H new ATOM 0 HB3 LYS A 10 1.977 7.343 4.056 1.00 0.67 H new ATOM 0 HG2 LYS A 10 0.242 8.885 5.159 1.00 0.80 H new ATOM 0 HG3 LYS A 10 -0.781 7.476 5.359 1.00 0.80 H new ATOM 0 HD2 LYS A 10 0.867 6.370 6.775 1.00 1.49 H new ATOM 0 HD3 LYS A 10 2.094 7.559 6.386 1.00 1.49 H new ATOM 0 HE2 LYS A 10 0.754 9.346 7.464 1.00 2.37 H new ATOM 0 HE3 LYS A 10 -0.545 8.212 7.781 1.00 2.37 H new ATOM 0 HZ1 LYS A 10 0.802 8.568 9.723 1.00 3.50 H new ATOM 0 HZ2 LYS A 10 0.938 6.956 9.207 1.00 3.50 H new ATOM 0 HZ3 LYS A 10 2.195 8.054 8.900 1.00 3.50 H new ATOM 149 N ILE A 11 2.059 7.734 1.097 1.00 0.42 N ATOM 150 CA ILE A 11 2.875 7.278 -0.021 1.00 0.46 C ATOM 151 C ILE A 11 3.377 5.853 0.233 1.00 0.46 C ATOM 152 O ILE A 11 3.617 5.471 1.379 1.00 0.48 O ATOM 153 CB ILE A 11 3.957 8.334 -0.350 1.00 0.60 C ATOM 154 CG1 ILE A 11 4.453 8.186 -1.800 1.00 0.72 C ATOM 155 CG2 ILE A 11 5.130 8.310 0.641 1.00 0.82 C ATOM 156 CD1 ILE A 11 5.263 9.394 -2.291 1.00 1.24 C ATOM 0 H ILE A 11 2.397 8.602 1.512 1.00 0.42 H new ATOM 0 HA ILE A 11 2.284 7.195 -0.933 1.00 0.46 H new ATOM 0 HB ILE A 11 3.482 9.310 -0.247 1.00 0.60 H new ATOM 0 HG12 ILE A 11 5.068 7.289 -1.876 1.00 0.72 H new ATOM 0 HG13 ILE A 11 3.595 8.041 -2.457 1.00 0.72 H new ATOM 0 HG21 ILE A 11 5.858 9.071 0.361 1.00 0.82 H new ATOM 0 HG22 ILE A 11 4.761 8.513 1.646 1.00 0.82 H new ATOM 0 HG23 ILE A 11 5.604 7.329 0.620 1.00 0.82 H new ATOM 0 HD11 ILE A 11 5.582 9.225 -3.319 1.00 1.24 H new ATOM 0 HD12 ILE A 11 4.644 10.290 -2.246 1.00 1.24 H new ATOM 0 HD13 ILE A 11 6.139 9.527 -1.657 1.00 1.24 H new ATOM 168 N VAL A 12 3.576 5.075 -0.825 1.00 0.54 N ATOM 169 CA VAL A 12 3.897 3.650 -0.789 1.00 0.59 C ATOM 170 C VAL A 12 5.391 3.493 -1.094 1.00 0.47 C ATOM 171 O VAL A 12 5.978 4.354 -1.759 1.00 1.17 O ATOM 172 CB VAL A 12 2.973 2.970 -1.826 1.00 1.04 C ATOM 173 CG1 VAL A 12 3.333 1.541 -2.237 1.00 1.52 C ATOM 174 CG2 VAL A 12 1.526 2.948 -1.311 1.00 1.13 C ATOM 0 H VAL A 12 3.515 5.436 -1.777 1.00 0.54 H new ATOM 0 HA VAL A 12 3.726 3.181 0.180 1.00 0.59 H new ATOM 0 HB VAL A 12 3.105 3.584 -2.717 1.00 1.04 H new ATOM 0 HG11 VAL A 12 2.609 1.179 -2.967 1.00 1.52 H new ATOM 0 HG12 VAL A 12 4.330 1.529 -2.678 1.00 1.52 H new ATOM 0 HG13 VAL A 12 3.317 0.895 -1.359 1.00 1.52 H new ATOM 0 HG21 VAL A 12 0.884 2.467 -2.049 1.00 1.13 H new ATOM 0 HG22 VAL A 12 1.482 2.392 -0.374 1.00 1.13 H new ATOM 0 HG23 VAL A 12 1.184 3.969 -1.143 1.00 1.13 H new ATOM 184 N TYR A 13 6.014 2.412 -0.615 1.00 0.60 N ATOM 185 CA TYR A 13 7.462 2.214 -0.686 1.00 0.59 C ATOM 186 C TYR A 13 7.776 0.800 -1.188 1.00 0.57 C ATOM 187 O TYR A 13 7.223 -0.158 -0.638 1.00 0.72 O ATOM 188 CB TYR A 13 8.087 2.424 0.703 1.00 0.95 C ATOM 189 CG TYR A 13 7.818 3.781 1.327 1.00 1.37 C ATOM 190 CD1 TYR A 13 8.664 4.874 1.056 1.00 1.37 C ATOM 191 CD2 TYR A 13 6.725 3.943 2.197 1.00 2.76 C ATOM 192 CE1 TYR A 13 8.424 6.124 1.657 1.00 1.67 C ATOM 193 CE2 TYR A 13 6.480 5.187 2.800 1.00 3.22 C ATOM 194 CZ TYR A 13 7.333 6.281 2.543 1.00 2.34 C ATOM 195 OH TYR A 13 7.080 7.482 3.134 1.00 2.86 O ATOM 0 H TYR A 13 5.520 1.643 -0.163 1.00 0.60 H new ATOM 0 HA TYR A 13 7.884 2.939 -1.382 1.00 0.59 H new ATOM 0 HB2 TYR A 13 7.713 1.651 1.374 1.00 0.95 H new ATOM 0 HB3 TYR A 13 9.165 2.284 0.625 1.00 0.95 H new ATOM 0 HD1 TYR A 13 9.501 4.752 0.384 1.00 1.37 H new ATOM 0 HD2 TYR A 13 6.072 3.108 2.402 1.00 2.76 H new ATOM 0 HE1 TYR A 13 9.072 6.961 1.442 1.00 1.67 H new ATOM 0 HE2 TYR A 13 5.636 5.307 3.463 1.00 3.22 H new ATOM 0 HH TYR A 13 6.291 7.403 3.710 1.00 2.86 H new ATOM 205 N PRO A 14 8.652 0.624 -2.197 1.00 0.57 N ATOM 206 CA PRO A 14 9.101 -0.687 -2.656 1.00 0.72 C ATOM 207 C PRO A 14 10.028 -1.327 -1.616 1.00 1.11 C ATOM 208 O PRO A 14 11.248 -1.188 -1.649 1.00 2.80 O ATOM 209 CB PRO A 14 9.768 -0.447 -4.007 1.00 0.86 C ATOM 210 CG PRO A 14 10.319 0.969 -3.869 1.00 0.97 C ATOM 211 CD PRO A 14 9.285 1.671 -2.989 1.00 0.77 C ATOM 0 HA PRO A 14 8.283 -1.398 -2.775 1.00 0.72 H new ATOM 0 HB2 PRO A 14 10.559 -1.171 -4.201 1.00 0.86 H new ATOM 0 HB3 PRO A 14 9.056 -0.525 -4.829 1.00 0.86 H new ATOM 0 HG2 PRO A 14 11.307 0.972 -3.408 1.00 0.97 H new ATOM 0 HG3 PRO A 14 10.418 1.457 -4.839 1.00 0.97 H new ATOM 0 HD2 PRO A 14 9.759 2.413 -2.347 1.00 0.77 H new ATOM 0 HD3 PRO A 14 8.550 2.199 -3.597 1.00 0.77 H new ATOM 219 N THR A 15 9.389 -1.998 -0.674 1.00 0.91 N ATOM 220 CA THR A 15 9.837 -2.735 0.498 1.00 0.88 C ATOM 221 C THR A 15 8.591 -3.163 1.280 1.00 0.90 C ATOM 222 O THR A 15 8.644 -4.124 2.043 1.00 1.26 O ATOM 223 CB THR A 15 10.794 -1.893 1.359 1.00 0.94 C ATOM 224 OG1 THR A 15 11.343 -2.659 2.422 1.00 2.47 O ATOM 225 CG2 THR A 15 10.192 -0.615 1.951 1.00 2.63 C ATOM 0 H THR A 15 8.371 -2.044 -0.725 1.00 0.91 H new ATOM 0 HA THR A 15 10.404 -3.616 0.197 1.00 0.88 H new ATOM 0 HB THR A 15 11.565 -1.584 0.654 1.00 0.94 H new ATOM 0 HG1 THR A 15 11.948 -2.098 2.951 1.00 2.47 H new ATOM 0 HG21 THR A 15 10.948 -0.096 2.540 1.00 2.63 H new ATOM 0 HG22 THR A 15 9.851 0.034 1.144 1.00 2.63 H new ATOM 0 HG23 THR A 15 9.348 -0.873 2.591 1.00 2.63 H new ATOM 233 N GLU A 16 7.474 -2.455 1.096 1.00 0.72 N ATOM 234 CA GLU A 16 6.218 -2.637 1.799 1.00 0.75 C ATOM 235 C GLU A 16 5.036 -2.601 0.820 1.00 0.74 C ATOM 236 O GLU A 16 3.909 -2.318 1.230 1.00 1.28 O ATOM 237 CB GLU A 16 6.102 -1.538 2.865 1.00 0.78 C ATOM 238 CG GLU A 16 5.298 -2.031 4.074 1.00 1.73 C ATOM 239 CD GLU A 16 4.958 -0.934 5.084 1.00 1.98 C ATOM 240 OE1 GLU A 16 5.131 0.267 4.810 1.00 2.48 O ATOM 241 OE2 GLU A 16 4.413 -1.265 6.164 1.00 3.05 O ATOM 0 H GLU A 16 7.427 -1.699 0.413 1.00 0.72 H new ATOM 0 HA GLU A 16 6.195 -3.614 2.282 1.00 0.75 H new ATOM 0 HB2 GLU A 16 7.097 -1.231 3.186 1.00 0.78 H new ATOM 0 HB3 GLU A 16 5.620 -0.659 2.436 1.00 0.78 H new ATOM 0 HG2 GLU A 16 4.372 -2.485 3.721 1.00 1.73 H new ATOM 0 HG3 GLU A 16 5.864 -2.813 4.579 1.00 1.73 H new ATOM 248 N LYS A 17 5.265 -2.800 -0.484 1.00 0.70 N ATOM 249 CA LYS A 17 4.206 -2.880 -1.489 1.00 0.70 C ATOM 250 C LYS A 17 3.479 -4.207 -1.314 1.00 0.76 C ATOM 251 O LYS A 17 3.677 -5.137 -2.098 1.00 1.35 O ATOM 252 CB LYS A 17 4.765 -2.700 -2.920 1.00 0.89 C ATOM 253 CG LYS A 17 4.959 -1.217 -3.244 1.00 1.77 C ATOM 254 CD LYS A 17 5.699 -0.926 -4.554 1.00 2.14 C ATOM 255 CE LYS A 17 4.874 -1.349 -5.775 1.00 2.84 C ATOM 256 NZ LYS A 17 5.418 -0.800 -7.032 1.00 3.71 N ATOM 0 H LYS A 17 6.202 -2.911 -0.872 1.00 0.70 H new ATOM 0 HA LYS A 17 3.497 -2.064 -1.346 1.00 0.70 H new ATOM 0 HB2 LYS A 17 5.716 -3.225 -3.013 1.00 0.89 H new ATOM 0 HB3 LYS A 17 4.082 -3.148 -3.641 1.00 0.89 H new ATOM 0 HG2 LYS A 17 3.980 -0.740 -3.285 1.00 1.77 H new ATOM 0 HG3 LYS A 17 5.507 -0.751 -2.425 1.00 1.77 H new ATOM 0 HD2 LYS A 17 5.923 0.139 -4.617 1.00 2.14 H new ATOM 0 HD3 LYS A 17 6.653 -1.453 -4.558 1.00 2.14 H new ATOM 0 HE2 LYS A 17 4.850 -2.437 -5.836 1.00 2.84 H new ATOM 0 HE3 LYS A 17 3.844 -1.014 -5.650 1.00 2.84 H new ATOM 0 HZ1 LYS A 17 4.829 -1.112 -7.831 1.00 3.71 H new ATOM 0 HZ2 LYS A 17 5.417 0.239 -6.986 1.00 3.71 H new ATOM 0 HZ3 LYS A 17 6.392 -1.140 -7.167 1.00 3.71 H new ATOM 270 N VAL A 18 2.623 -4.293 -0.299 1.00 0.62 N ATOM 271 CA VAL A 18 1.635 -5.347 -0.151 1.00 0.65 C ATOM 272 C VAL A 18 0.925 -5.483 -1.492 1.00 0.79 C ATOM 273 O VAL A 18 0.553 -4.467 -2.080 1.00 0.96 O ATOM 274 CB VAL A 18 0.631 -4.954 0.943 1.00 0.69 C ATOM 275 CG1 VAL A 18 -0.495 -5.981 1.112 1.00 1.41 C ATOM 276 CG2 VAL A 18 1.313 -4.742 2.298 1.00 1.80 C ATOM 0 H VAL A 18 2.600 -3.612 0.460 1.00 0.62 H new ATOM 0 HA VAL A 18 2.100 -6.291 0.134 1.00 0.65 H new ATOM 0 HB VAL A 18 0.195 -4.014 0.605 1.00 0.69 H new ATOM 0 HG11 VAL A 18 -1.174 -5.651 1.898 1.00 1.41 H new ATOM 0 HG12 VAL A 18 -1.044 -6.077 0.175 1.00 1.41 H new ATOM 0 HG13 VAL A 18 -0.069 -6.947 1.383 1.00 1.41 H new ATOM 0 HG21 VAL A 18 0.566 -4.466 3.042 1.00 1.80 H new ATOM 0 HG22 VAL A 18 1.807 -5.664 2.605 1.00 1.80 H new ATOM 0 HG23 VAL A 18 2.052 -3.945 2.213 1.00 1.80 H new ATOM 286 N ASN A 19 0.711 -6.709 -1.960 1.00 0.94 N ATOM 287 CA ASN A 19 0.003 -6.934 -3.210 1.00 1.08 C ATOM 288 C ASN A 19 -1.473 -7.152 -2.901 1.00 0.93 C ATOM 289 O ASN A 19 -1.819 -7.743 -1.878 1.00 1.87 O ATOM 290 CB ASN A 19 0.587 -8.166 -3.914 1.00 1.95 C ATOM 291 CG ASN A 19 -0.273 -8.580 -5.097 1.00 2.64 C ATOM 292 OD1 ASN A 19 -1.043 -9.531 -4.990 1.00 3.93 O ATOM 293 ND2 ASN A 19 -0.184 -7.880 -6.214 1.00 2.96 N ATOM 0 H ASN A 19 1.019 -7.560 -1.490 1.00 0.94 H new ATOM 0 HA ASN A 19 0.113 -6.072 -3.868 1.00 1.08 H new ATOM 0 HB2 ASN A 19 1.599 -7.948 -4.255 1.00 1.95 H new ATOM 0 HB3 ASN A 19 0.660 -8.992 -3.207 1.00 1.95 H new ATOM 0 HD21 ASN A 19 -0.764 -8.124 -7.017 1.00 2.96 H new ATOM 0 HD22 ASN A 19 0.465 -7.095 -6.274 1.00 2.96 H new ATOM 300 N CYS A 20 -2.340 -6.659 -3.777 1.00 0.80 N ATOM 301 CA CYS A 20 -3.780 -6.791 -3.705 1.00 1.33 C ATOM 302 C CYS A 20 -4.335 -6.773 -5.132 1.00 1.45 C ATOM 303 O CYS A 20 -3.574 -6.675 -6.099 1.00 2.70 O ATOM 304 CB CYS A 20 -4.264 -5.625 -2.837 1.00 2.26 C ATOM 305 SG CYS A 20 -6.055 -5.521 -2.522 1.00 3.67 S ATOM 0 H CYS A 20 -2.037 -6.131 -4.595 1.00 0.80 H new ATOM 0 HA CYS A 20 -4.121 -7.724 -3.257 1.00 1.33 H new ATOM 0 HB2 CYS A 20 -3.753 -5.683 -1.876 1.00 2.26 H new ATOM 0 HB3 CYS A 20 -3.948 -4.695 -3.311 1.00 2.26 H new ATOM 0 HG CYS A 20 -6.260 -5.272 -1.263 1.00 3.67 H new ATOM 311 N LEU A 21 -5.664 -6.829 -5.221 1.00 1.05 N ATOM 312 CA LEU A 21 -6.523 -6.951 -6.391 1.00 0.96 C ATOM 313 C LEU A 21 -5.932 -6.224 -7.593 1.00 1.02 C ATOM 314 O LEU A 21 -5.555 -6.880 -8.566 1.00 1.66 O ATOM 315 CB LEU A 21 -7.938 -6.431 -6.052 1.00 1.35 C ATOM 316 CG LEU A 21 -8.631 -7.155 -4.879 1.00 1.27 C ATOM 317 CD1 LEU A 21 -9.885 -6.405 -4.435 1.00 2.26 C ATOM 318 CD2 LEU A 21 -9.010 -8.595 -5.222 1.00 2.61 C ATOM 0 H LEU A 21 -6.227 -6.784 -4.372 1.00 1.05 H new ATOM 0 HA LEU A 21 -6.595 -8.003 -6.665 1.00 0.96 H new ATOM 0 HB2 LEU A 21 -7.872 -5.369 -5.817 1.00 1.35 H new ATOM 0 HB3 LEU A 21 -8.565 -6.523 -6.939 1.00 1.35 H new ATOM 0 HG LEU A 21 -7.905 -7.176 -4.066 1.00 1.27 H new ATOM 0 HD11 LEU A 21 -10.353 -6.937 -3.607 1.00 2.26 H new ATOM 0 HD12 LEU A 21 -9.613 -5.400 -4.113 1.00 2.26 H new ATOM 0 HD13 LEU A 21 -10.585 -6.342 -5.268 1.00 2.26 H new ATOM 0 HD21 LEU A 21 -9.494 -9.058 -4.362 1.00 2.61 H new ATOM 0 HD22 LEU A 21 -9.695 -8.599 -6.070 1.00 2.61 H new ATOM 0 HD23 LEU A 21 -8.112 -9.156 -5.479 1.00 2.61 H new ATOM 330 N ASP A 22 -5.819 -4.898 -7.485 1.00 0.77 N ATOM 331 CA ASP A 22 -5.317 -3.990 -8.511 1.00 0.98 C ATOM 332 C ASP A 22 -4.253 -3.022 -7.978 1.00 0.84 C ATOM 333 O ASP A 22 -3.759 -2.197 -8.746 1.00 1.19 O ATOM 334 CB ASP A 22 -6.485 -3.170 -9.094 1.00 1.53 C ATOM 335 CG ASP A 22 -6.910 -2.013 -8.178 1.00 2.67 C ATOM 336 OD1 ASP A 22 -7.425 -2.293 -7.074 1.00 3.60 O ATOM 337 OD2 ASP A 22 -6.749 -0.824 -8.551 1.00 3.57 O ATOM 0 H ASP A 22 -6.090 -4.406 -6.634 1.00 0.77 H new ATOM 0 HA ASP A 22 -4.851 -4.607 -9.279 1.00 0.98 H new ATOM 0 HB2 ASP A 22 -6.194 -2.771 -10.066 1.00 1.53 H new ATOM 0 HB3 ASP A 22 -7.338 -3.828 -9.262 1.00 1.53 H new ATOM 342 N LYS A 23 -3.942 -3.052 -6.676 1.00 0.73 N ATOM 343 CA LYS A 23 -3.242 -1.968 -5.979 1.00 0.95 C ATOM 344 C LYS A 23 -2.264 -2.474 -4.935 1.00 0.88 C ATOM 345 O LYS A 23 -2.100 -3.682 -4.741 1.00 0.91 O ATOM 346 CB LYS A 23 -4.251 -0.978 -5.357 1.00 1.27 C ATOM 347 CG LYS A 23 -5.306 -1.619 -4.433 1.00 1.50 C ATOM 348 CD LYS A 23 -6.364 -0.589 -4.001 1.00 2.09 C ATOM 349 CE LYS A 23 -7.776 -1.183 -4.072 1.00 2.51 C ATOM 350 NZ LYS A 23 -8.803 -0.138 -4.236 1.00 2.79 N ATOM 0 H LYS A 23 -4.173 -3.840 -6.071 1.00 0.73 H new ATOM 0 HA LYS A 23 -2.650 -1.443 -6.728 1.00 0.95 H new ATOM 0 HB2 LYS A 23 -3.699 -0.229 -4.789 1.00 1.27 H new ATOM 0 HB3 LYS A 23 -4.765 -0.453 -6.162 1.00 1.27 H new ATOM 0 HG2 LYS A 23 -5.791 -2.448 -4.949 1.00 1.50 H new ATOM 0 HG3 LYS A 23 -4.817 -2.034 -3.552 1.00 1.50 H new ATOM 0 HD2 LYS A 23 -6.157 -0.256 -2.984 1.00 2.09 H new ATOM 0 HD3 LYS A 23 -6.303 0.290 -4.643 1.00 2.09 H new ATOM 0 HE2 LYS A 23 -7.834 -1.883 -4.905 1.00 2.51 H new ATOM 0 HE3 LYS A 23 -7.977 -1.751 -3.164 1.00 2.51 H new ATOM 0 HZ1 LYS A 23 -9.744 -0.580 -4.280 1.00 2.79 H new ATOM 0 HZ2 LYS A 23 -8.765 0.516 -3.428 1.00 2.79 H new ATOM 0 HZ3 LYS A 23 -8.626 0.388 -5.116 1.00 2.79 H new ATOM 364 N PHE A 24 -1.662 -1.497 -4.260 1.00 0.92 N ATOM 365 CA PHE A 24 -0.687 -1.655 -3.190 1.00 0.89 C ATOM 366 C PHE A 24 -1.241 -1.129 -1.872 1.00 0.80 C ATOM 367 O PHE A 24 -2.190 -0.347 -1.879 1.00 0.98 O ATOM 368 CB PHE A 24 0.607 -0.901 -3.522 1.00 1.16 C ATOM 369 CG PHE A 24 1.147 -1.172 -4.906 1.00 1.65 C ATOM 370 CD1 PHE A 24 1.649 -2.446 -5.224 1.00 2.96 C ATOM 371 CD2 PHE A 24 1.097 -0.167 -5.890 1.00 2.32 C ATOM 372 CE1 PHE A 24 2.111 -2.706 -6.523 1.00 3.46 C ATOM 373 CE2 PHE A 24 1.564 -0.428 -7.187 1.00 3.06 C ATOM 374 CZ PHE A 24 2.070 -1.699 -7.503 1.00 3.15 C ATOM 0 H PHE A 24 -1.856 -0.516 -4.460 1.00 0.92 H new ATOM 0 HA PHE A 24 -0.473 -2.719 -3.093 1.00 0.89 H new ATOM 0 HB2 PHE A 24 0.427 0.169 -3.418 1.00 1.16 H new ATOM 0 HB3 PHE A 24 1.368 -1.169 -2.789 1.00 1.16 H new ATOM 0 HD1 PHE A 24 1.679 -3.221 -4.472 1.00 2.96 H new ATOM 0 HD2 PHE A 24 0.698 0.807 -5.646 1.00 2.32 H new ATOM 0 HE1 PHE A 24 2.499 -3.683 -6.771 1.00 3.46 H new ATOM 0 HE2 PHE A 24 1.534 0.346 -7.940 1.00 3.06 H new ATOM 0 HZ PHE A 24 2.428 -1.903 -8.501 1.00 3.15 H new ATOM 384 N TRP A 25 -0.625 -1.513 -0.754 1.00 0.61 N ATOM 385 CA TRP A 25 -0.910 -0.977 0.577 1.00 0.44 C ATOM 386 C TRP A 25 0.409 -0.718 1.313 1.00 0.45 C ATOM 387 O TRP A 25 1.464 -0.583 0.689 1.00 0.90 O ATOM 388 CB TRP A 25 -1.844 -1.938 1.335 1.00 0.46 C ATOM 389 CG TRP A 25 -3.047 -2.374 0.569 1.00 0.54 C ATOM 390 CD1 TRP A 25 -3.131 -3.446 -0.252 1.00 0.74 C ATOM 391 CD2 TRP A 25 -4.321 -1.678 0.458 1.00 0.56 C ATOM 392 NE1 TRP A 25 -4.392 -3.474 -0.802 1.00 0.83 N ATOM 393 CE2 TRP A 25 -5.155 -2.397 -0.437 1.00 0.64 C ATOM 394 CE3 TRP A 25 -4.842 -0.488 0.994 1.00 0.81 C ATOM 395 CZ2 TRP A 25 -6.452 -1.984 -0.772 1.00 0.72 C ATOM 396 CZ3 TRP A 25 -6.134 -0.047 0.649 1.00 1.02 C ATOM 397 CH2 TRP A 25 -6.942 -0.794 -0.221 1.00 0.88 C ATOM 0 H TRP A 25 0.106 -2.225 -0.749 1.00 0.61 H new ATOM 0 HA TRP A 25 -1.431 -0.023 0.504 1.00 0.44 H new ATOM 0 HB2 TRP A 25 -1.275 -2.822 1.625 1.00 0.46 H new ATOM 0 HB3 TRP A 25 -2.172 -1.454 2.255 1.00 0.46 H new ATOM 0 HD1 TRP A 25 -2.342 -4.159 -0.443 1.00 0.74 H new ATOM 0 HE1 TRP A 25 -4.723 -4.218 -1.416 1.00 0.83 H new ATOM 0 HE3 TRP A 25 -4.244 0.095 1.679 1.00 0.81 H new ATOM 0 HZ2 TRP A 25 -7.061 -2.572 -1.442 1.00 0.72 H new ATOM 0 HZ3 TRP A 25 -6.508 0.879 1.060 1.00 1.02 H new ATOM 0 HH2 TRP A 25 -7.937 -0.453 -0.465 1.00 0.88 H new ATOM 408 N HIS A 26 0.341 -0.670 2.643 1.00 0.41 N ATOM 409 CA HIS A 26 1.461 -0.877 3.555 1.00 0.40 C ATOM 410 C HIS A 26 1.133 -2.134 4.355 1.00 0.42 C ATOM 411 O HIS A 26 -0.027 -2.553 4.396 1.00 0.44 O ATOM 412 CB HIS A 26 1.624 0.290 4.528 1.00 0.42 C ATOM 413 CG HIS A 26 1.862 1.613 3.870 1.00 0.44 C ATOM 414 ND1 HIS A 26 0.902 2.606 3.733 1.00 0.43 N ATOM 415 CD2 HIS A 26 3.026 2.024 3.284 1.00 0.57 C ATOM 416 CE1 HIS A 26 1.504 3.593 3.064 1.00 0.55 C ATOM 417 NE2 HIS A 26 2.783 3.285 2.802 1.00 0.59 N ATOM 0 H HIS A 26 -0.533 -0.478 3.133 1.00 0.41 H new ATOM 0 HA HIS A 26 2.388 -0.963 2.988 1.00 0.40 H new ATOM 0 HB2 HIS A 26 0.729 0.361 5.145 1.00 0.42 H new ATOM 0 HB3 HIS A 26 2.457 0.076 5.198 1.00 0.42 H new ATOM 0 HD2 HIS A 26 3.950 1.469 3.214 1.00 0.57 H new ATOM 0 HE1 HIS A 26 1.025 4.516 2.773 1.00 0.55 H new ATOM 0 HE2 HIS A 26 3.458 3.884 2.327 1.00 0.59 H new ATOM 425 N LYS A 27 2.120 -2.706 5.046 1.00 0.47 N ATOM 426 CA LYS A 27 1.989 -3.942 5.806 1.00 0.52 C ATOM 427 C LYS A 27 0.859 -3.831 6.826 1.00 0.66 C ATOM 428 O LYS A 27 0.056 -4.755 6.963 1.00 0.88 O ATOM 429 CB LYS A 27 3.348 -4.238 6.461 1.00 0.71 C ATOM 430 CG LYS A 27 3.560 -5.678 6.932 1.00 1.11 C ATOM 431 CD LYS A 27 3.501 -6.724 5.808 1.00 2.28 C ATOM 432 CE LYS A 27 4.246 -7.991 6.248 1.00 3.20 C ATOM 433 NZ LYS A 27 3.992 -9.154 5.372 1.00 4.71 N ATOM 0 H LYS A 27 3.058 -2.308 5.091 1.00 0.47 H new ATOM 0 HA LYS A 27 1.723 -4.773 5.153 1.00 0.52 H new ATOM 0 HB2 LYS A 27 4.135 -3.989 5.749 1.00 0.71 H new ATOM 0 HB3 LYS A 27 3.470 -3.574 7.317 1.00 0.71 H new ATOM 0 HG2 LYS A 27 4.529 -5.747 7.427 1.00 1.11 H new ATOM 0 HG3 LYS A 27 2.803 -5.920 7.678 1.00 1.11 H new ATOM 0 HD2 LYS A 27 2.464 -6.962 5.573 1.00 2.28 H new ATOM 0 HD3 LYS A 27 3.950 -6.323 4.899 1.00 2.28 H new ATOM 0 HE2 LYS A 27 5.316 -7.786 6.267 1.00 3.20 H new ATOM 0 HE3 LYS A 27 3.951 -8.242 7.267 1.00 3.20 H new ATOM 0 HZ1 LYS A 27 4.524 -9.976 5.723 1.00 4.71 H new ATOM 0 HZ2 LYS A 27 2.975 -9.373 5.372 1.00 4.71 H new ATOM 0 HZ3 LYS A 27 4.298 -8.932 4.403 1.00 4.71 H new ATOM 447 N ALA A 28 0.782 -2.683 7.501 1.00 0.75 N ATOM 448 CA ALA A 28 -0.234 -2.361 8.496 1.00 1.00 C ATOM 449 C ALA A 28 -1.601 -1.964 7.914 1.00 0.74 C ATOM 450 O ALA A 28 -2.543 -1.793 8.691 1.00 0.93 O ATOM 451 CB ALA A 28 0.297 -1.230 9.378 1.00 1.44 C ATOM 0 H ALA A 28 1.452 -1.926 7.362 1.00 0.75 H new ATOM 0 HA ALA A 28 -0.416 -3.273 9.064 1.00 1.00 H new ATOM 0 HB1 ALA A 28 -0.449 -0.974 10.130 1.00 1.44 H new ATOM 0 HB2 ALA A 28 1.213 -1.553 9.872 1.00 1.44 H new ATOM 0 HB3 ALA A 28 0.506 -0.356 8.762 1.00 1.44 H new ATOM 457 N CYS A 29 -1.741 -1.804 6.593 1.00 0.43 N ATOM 458 CA CYS A 29 -2.894 -1.158 5.966 1.00 0.41 C ATOM 459 C CYS A 29 -3.768 -2.086 5.106 1.00 0.46 C ATOM 460 O CYS A 29 -4.730 -1.607 4.495 1.00 0.57 O ATOM 461 CB CYS A 29 -2.380 -0.003 5.103 1.00 0.36 C ATOM 462 SG CYS A 29 -1.638 1.326 6.097 1.00 0.45 S ATOM 0 H CYS A 29 -1.044 -2.126 5.921 1.00 0.43 H new ATOM 0 HA CYS A 29 -3.541 -0.820 6.775 1.00 0.41 H new ATOM 0 HB2 CYS A 29 -1.641 -0.381 4.397 1.00 0.36 H new ATOM 0 HB3 CYS A 29 -3.204 0.403 4.515 1.00 0.36 H new ATOM 467 N PHE A 30 -3.345 -3.331 4.885 1.00 0.53 N ATOM 468 CA PHE A 30 -3.954 -4.207 3.889 1.00 0.46 C ATOM 469 C PHE A 30 -5.445 -4.383 4.182 1.00 0.83 C ATOM 470 O PHE A 30 -5.821 -4.782 5.290 1.00 2.02 O ATOM 471 CB PHE A 30 -3.229 -5.559 3.873 1.00 0.85 C ATOM 472 CG PHE A 30 -3.633 -6.556 2.790 1.00 0.92 C ATOM 473 CD1 PHE A 30 -4.440 -6.196 1.686 1.00 1.65 C ATOM 474 CD2 PHE A 30 -3.131 -7.869 2.866 1.00 1.84 C ATOM 475 CE1 PHE A 30 -4.748 -7.141 0.694 1.00 1.87 C ATOM 476 CE2 PHE A 30 -3.429 -8.812 1.865 1.00 2.04 C ATOM 477 CZ PHE A 30 -4.235 -8.445 0.774 1.00 1.55 C ATOM 478 OXT PHE A 30 -6.240 -4.108 3.258 1.00 1.59 O ATOM 0 H PHE A 30 -2.570 -3.759 5.392 1.00 0.53 H new ATOM 0 HA PHE A 30 -3.857 -3.754 2.902 1.00 0.46 H new ATOM 0 HB2 PHE A 30 -2.160 -5.368 3.774 1.00 0.85 H new ATOM 0 HB3 PHE A 30 -3.379 -6.034 4.842 1.00 0.85 H new ATOM 0 HD1 PHE A 30 -4.822 -5.189 1.605 1.00 1.65 H new ATOM 0 HD2 PHE A 30 -2.510 -8.156 3.702 1.00 1.84 H new ATOM 0 HE1 PHE A 30 -5.383 -6.863 -0.134 1.00 1.87 H new ATOM 0 HE2 PHE A 30 -3.039 -9.817 1.935 1.00 2.04 H new ATOM 0 HZ PHE A 30 -4.459 -9.164 -0.000 1.00 1.55 H new TER 488 PHE A 30 HETATM 489 ZN ZN A 31 -1.009 2.622 4.298 1.00 0.60 ZN