USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=6 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 -165:sc=-0.00802 (180deg=-0.237) USER MOD Single : A 2 ASN : amide:sc= 0.994 K(o=0.99,f=-0.25) USER MOD Single : A 4 ASN : amide:sc= -0.528 K(o=-0.53,f=-2.1!) 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+ 179:sc= 0 (180deg=-0.00392) USER MOD Single : A 19 ASN : amide:sc= -0.0308 X(o=-0.031,f=-0.031) USER MOD Single : A 20 CYS SG : rot 180:sc= 0.226 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 148:sc= 0.511 (180deg=-1.03) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 6.703 9.804 -7.762 1.00 2.63 C HETATM 2 O ACE A 0 5.933 10.172 -6.872 1.00 3.43 O HETATM 3 CH3 ACE A 0 8.194 10.063 -7.616 1.00 3.10 C HETATM 0 H1 ACE A 0 8.731 9.114 -7.627 1.00 3.10 H new HETATM 0 H2 ACE A 0 8.538 10.684 -8.443 1.00 3.10 H new HETATM 0 H3 ACE A 0 8.384 10.576 -6.673 1.00 3.10 H new ATOM 7 N MET A 1 6.288 9.179 -8.867 1.00 2.32 N ATOM 8 CA MET A 1 4.906 8.751 -9.068 1.00 2.21 C ATOM 9 C MET A 1 4.696 7.379 -8.427 1.00 2.02 C ATOM 10 O MET A 1 4.449 6.380 -9.105 1.00 2.53 O ATOM 11 CB MET A 1 4.510 8.810 -10.552 1.00 2.65 C ATOM 12 CG MET A 1 5.426 8.024 -11.502 1.00 3.69 C ATOM 13 SD MET A 1 4.742 7.776 -13.159 1.00 5.03 S ATOM 14 CE MET A 1 3.439 6.562 -12.798 1.00 5.91 C ATOM 0 H MET A 1 6.905 8.956 -9.648 1.00 2.32 H new ATOM 0 HA MET A 1 4.231 9.445 -8.567 1.00 2.21 H new ATOM 0 HB2 MET A 1 3.493 8.431 -10.656 1.00 2.65 H new ATOM 0 HB3 MET A 1 4.495 9.853 -10.867 1.00 2.65 H new ATOM 0 HG2 MET A 1 6.377 8.550 -11.589 1.00 3.69 H new ATOM 0 HG3 MET A 1 5.639 7.051 -11.060 1.00 3.69 H new ATOM 0 HE1 MET A 1 3.100 6.105 -13.728 1.00 5.91 H new ATOM 0 HE2 MET A 1 3.834 5.791 -12.137 1.00 5.91 H new ATOM 0 HE3 MET A 1 2.600 7.062 -12.313 1.00 5.91 H new ATOM 24 N ASN A 2 4.825 7.323 -7.102 1.00 1.49 N ATOM 25 CA ASN A 2 4.582 6.094 -6.358 1.00 1.26 C ATOM 26 C ASN A 2 3.076 5.982 -6.098 1.00 1.12 C ATOM 27 O ASN A 2 2.415 7.014 -5.944 1.00 1.18 O ATOM 28 CB ASN A 2 5.308 6.107 -5.004 1.00 1.27 C ATOM 29 CG ASN A 2 6.811 5.935 -5.031 1.00 1.40 C ATOM 30 OD1 ASN A 2 7.539 6.400 -5.904 1.00 2.21 O ATOM 31 ND2 ASN A 2 7.318 5.322 -3.991 1.00 2.33 N ATOM 0 H ASN A 2 5.097 8.118 -6.523 1.00 1.49 H new ATOM 0 HA ASN A 2 4.953 5.252 -6.942 1.00 1.26 H new ATOM 0 HB2 ASN A 2 5.084 7.051 -4.508 1.00 1.27 H new ATOM 0 HB3 ASN A 2 4.887 5.314 -4.386 1.00 1.27 H new ATOM 0 HD21 ASN A 2 8.329 5.226 -3.898 1.00 2.33 H new ATOM 0 HD22 ASN A 2 6.702 4.941 -3.273 1.00 2.33 H new ATOM 38 N PRO A 3 2.517 4.769 -5.973 1.00 1.03 N ATOM 39 CA PRO A 3 1.133 4.604 -5.555 1.00 0.94 C ATOM 40 C PRO A 3 0.986 4.986 -4.077 1.00 0.79 C ATOM 41 O PRO A 3 1.943 4.897 -3.299 1.00 0.92 O ATOM 42 CB PRO A 3 0.809 3.131 -5.820 1.00 1.11 C ATOM 43 CG PRO A 3 2.165 2.436 -5.678 1.00 1.20 C ATOM 44 CD PRO A 3 3.153 3.480 -6.197 1.00 1.14 C ATOM 0 HA PRO A 3 0.441 5.249 -6.096 1.00 0.94 H new ATOM 0 HB2 PRO A 3 0.083 2.745 -5.105 1.00 1.11 H new ATOM 0 HB3 PRO A 3 0.386 2.986 -6.814 1.00 1.11 H new ATOM 0 HG2 PRO A 3 2.372 2.166 -4.642 1.00 1.20 H new ATOM 0 HG3 PRO A 3 2.208 1.516 -6.262 1.00 1.20 H new ATOM 0 HD2 PRO A 3 4.104 3.416 -5.669 1.00 1.14 H new ATOM 0 HD3 PRO A 3 3.365 3.327 -7.255 1.00 1.14 H new ATOM 52 N ASN A 4 -0.222 5.385 -3.673 1.00 0.67 N ATOM 53 CA ASN A 4 -0.559 5.568 -2.263 1.00 0.63 C ATOM 54 C ASN A 4 -1.156 4.278 -1.722 1.00 0.70 C ATOM 55 O ASN A 4 -1.638 3.432 -2.479 1.00 1.01 O ATOM 56 CB ASN A 4 -1.548 6.726 -2.048 1.00 0.91 C ATOM 57 CG ASN A 4 -0.885 8.074 -2.260 1.00 1.05 C ATOM 58 OD1 ASN A 4 -0.377 8.687 -1.325 1.00 1.39 O ATOM 59 ND2 ASN A 4 -0.833 8.544 -3.492 1.00 1.56 N ATOM 0 H ASN A 4 -0.990 5.589 -4.312 1.00 0.67 H new ATOM 0 HA ASN A 4 0.357 5.819 -1.729 1.00 0.63 H new ATOM 0 HB2 ASN A 4 -2.387 6.621 -2.735 1.00 0.91 H new ATOM 0 HB3 ASN A 4 -1.955 6.675 -1.038 1.00 0.91 H new ATOM 0 HD21 ASN A 4 -0.365 9.431 -3.680 1.00 1.56 H new ATOM 0 HD22 ASN A 4 -1.261 8.021 -4.256 1.00 1.56 H new ATOM 66 N CYS A 5 -1.165 4.176 -0.399 1.00 0.52 N ATOM 67 CA CYS A 5 -1.809 3.150 0.375 1.00 0.59 C ATOM 68 C CYS A 5 -3.303 3.298 0.154 1.00 0.83 C ATOM 69 O CYS A 5 -3.898 4.298 0.564 1.00 0.95 O ATOM 70 CB CYS A 5 -1.411 3.391 1.830 1.00 0.43 C ATOM 71 SG CYS A 5 -1.953 2.097 2.981 1.00 0.52 S ATOM 0 H CYS A 5 -0.688 4.858 0.190 1.00 0.52 H new ATOM 0 HA CYS A 5 -1.520 2.137 0.094 1.00 0.59 H new ATOM 0 HB2 CYS A 5 -0.326 3.480 1.887 1.00 0.43 H new ATOM 0 HB3 CYS A 5 -1.826 4.345 2.154 1.00 0.43 H new ATOM 76 N ALA A 6 -3.912 2.277 -0.436 1.00 1.07 N ATOM 77 CA ALA A 6 -5.353 2.203 -0.563 1.00 1.37 C ATOM 78 C ALA A 6 -6.068 2.176 0.793 1.00 1.30 C ATOM 79 O ALA A 6 -7.295 2.291 0.809 1.00 1.43 O ATOM 80 CB ALA A 6 -5.724 0.985 -1.403 1.00 1.72 C ATOM 0 H ALA A 6 -3.417 1.481 -0.838 1.00 1.07 H new ATOM 0 HA ALA A 6 -5.691 3.111 -1.063 1.00 1.37 H new ATOM 0 HB1 ALA A 6 -6.808 0.927 -1.500 1.00 1.72 H new ATOM 0 HB2 ALA A 6 -5.275 1.075 -2.392 1.00 1.72 H new ATOM 0 HB3 ALA A 6 -5.354 0.082 -0.918 1.00 1.72 H new ATOM 86 N ARG A 7 -5.368 2.053 1.929 1.00 1.11 N ATOM 87 CA ARG A 7 -5.962 2.291 3.240 1.00 0.83 C ATOM 88 C ARG A 7 -5.678 3.727 3.663 1.00 0.82 C ATOM 89 O ARG A 7 -6.623 4.515 3.749 1.00 1.21 O ATOM 90 CB ARG A 7 -5.440 1.282 4.269 1.00 0.77 C ATOM 91 CG ARG A 7 -6.386 1.077 5.461 1.00 0.88 C ATOM 92 CD ARG A 7 -5.528 0.647 6.651 1.00 2.47 C ATOM 93 NE ARG A 7 -6.243 -0.096 7.692 1.00 3.42 N ATOM 94 CZ ARG A 7 -6.995 0.407 8.671 1.00 3.72 C ATOM 95 NH1 ARG A 7 -7.312 1.699 8.703 1.00 3.73 N ATOM 96 NH2 ARG A 7 -7.412 -0.410 9.630 1.00 5.00 N ATOM 0 H ARG A 7 -4.384 1.788 1.960 1.00 1.11 H new ATOM 0 HA ARG A 7 -7.041 2.151 3.182 1.00 0.83 H new ATOM 0 HB2 ARG A 7 -5.277 0.324 3.776 1.00 0.77 H new ATOM 0 HB3 ARG A 7 -4.471 1.620 4.638 1.00 0.77 H new ATOM 0 HG2 ARG A 7 -6.924 1.997 5.688 1.00 0.88 H new ATOM 0 HG3 ARG A 7 -7.134 0.318 5.232 1.00 0.88 H new ATOM 0 HD2 ARG A 7 -4.707 0.031 6.284 1.00 2.47 H new ATOM 0 HD3 ARG A 7 -5.084 1.536 7.100 1.00 2.47 H new ATOM 0 HE ARG A 7 -6.156 -1.112 7.664 1.00 3.42 H new ATOM 0 HH11 ARG A 7 -6.978 2.324 7.969 1.00 3.73 H new ATOM 0 HH12 ARG A 7 -7.889 2.064 9.461 1.00 3.73 H new ATOM 0 HH21 ARG A 7 -7.156 -1.397 9.606 1.00 5.00 H new ATOM 0 HH22 ARG A 7 -7.989 -0.051 10.391 1.00 5.00 H new ATOM 110 N CYS A 8 -4.416 4.061 3.965 1.00 0.67 N ATOM 111 CA CYS A 8 -4.134 5.229 4.786 1.00 0.68 C ATOM 112 C CYS A 8 -3.984 6.494 3.935 1.00 0.84 C ATOM 113 O CYS A 8 -3.946 7.591 4.494 1.00 1.02 O ATOM 114 CB CYS A 8 -2.894 4.976 5.655 1.00 0.49 C ATOM 115 SG CYS A 8 -1.374 4.972 4.680 1.00 0.41 S ATOM 0 H CYS A 8 -3.592 3.545 3.656 1.00 0.67 H new ATOM 0 HA CYS A 8 -4.984 5.398 5.447 1.00 0.68 H new ATOM 0 HB2 CYS A 8 -2.828 5.744 6.426 1.00 0.49 H new ATOM 0 HB3 CYS A 8 -2.999 4.019 6.167 1.00 0.49 H new ATOM 120 N GLY A 9 -3.837 6.361 2.616 1.00 0.99 N ATOM 121 CA GLY A 9 -3.685 7.480 1.706 1.00 1.17 C ATOM 122 C GLY A 9 -2.339 8.195 1.817 1.00 0.87 C ATOM 123 O GLY A 9 -2.263 9.349 1.386 1.00 0.99 O ATOM 0 H GLY A 9 -3.821 5.454 2.149 1.00 0.99 H new ATOM 0 HA2 GLY A 9 -3.812 7.123 0.684 1.00 1.17 H new ATOM 0 HA3 GLY A 9 -4.483 8.199 1.894 1.00 1.17 H new ATOM 127 N LYS A 10 -1.297 7.585 2.400 1.00 0.69 N ATOM 128 CA LYS A 10 0.083 8.044 2.238 1.00 0.78 C ATOM 129 C LYS A 10 0.800 7.201 1.192 1.00 0.63 C ATOM 130 O LYS A 10 0.405 6.065 0.933 1.00 0.47 O ATOM 131 CB LYS A 10 0.862 7.992 3.560 1.00 0.91 C ATOM 132 CG LYS A 10 0.149 8.757 4.682 1.00 1.12 C ATOM 133 CD LYS A 10 1.136 9.438 5.641 1.00 1.64 C ATOM 134 CE LYS A 10 0.374 10.227 6.710 1.00 2.55 C ATOM 135 NZ LYS A 10 1.266 11.117 7.479 1.00 3.32 N ATOM 0 H LYS A 10 -1.391 6.762 2.995 1.00 0.69 H new ATOM 0 HA LYS A 10 0.042 9.083 1.910 1.00 0.78 H new ATOM 0 HB2 LYS A 10 0.997 6.953 3.860 1.00 0.91 H new ATOM 0 HB3 LYS A 10 1.857 8.412 3.411 1.00 0.91 H new ATOM 0 HG2 LYS A 10 -0.508 9.509 4.245 1.00 1.12 H new ATOM 0 HG3 LYS A 10 -0.483 8.069 5.243 1.00 1.12 H new ATOM 0 HD2 LYS A 10 1.770 8.689 6.114 1.00 1.64 H new ATOM 0 HD3 LYS A 10 1.793 10.106 5.084 1.00 1.64 H new ATOM 0 HE2 LYS A 10 -0.408 10.819 6.235 1.00 2.55 H new ATOM 0 HE3 LYS A 10 -0.120 9.533 7.390 1.00 2.55 H new ATOM 0 HZ1 LYS A 10 0.711 11.633 8.192 1.00 3.32 H new ATOM 0 HZ2 LYS A 10 1.998 10.550 7.953 1.00 3.32 H new ATOM 0 HZ3 LYS A 10 1.718 11.796 6.834 1.00 3.32 H new ATOM 149 N ILE A 11 1.883 7.735 0.637 1.00 0.70 N ATOM 150 CA ILE A 11 2.711 7.092 -0.372 1.00 0.64 C ATOM 151 C ILE A 11 3.231 5.726 0.099 1.00 0.53 C ATOM 152 O ILE A 11 3.566 5.572 1.277 1.00 0.57 O ATOM 153 CB ILE A 11 3.773 8.076 -0.849 1.00 0.80 C ATOM 154 CG1 ILE A 11 3.803 7.887 -2.365 1.00 1.09 C ATOM 155 CG2 ILE A 11 5.168 7.924 -0.224 1.00 0.94 C ATOM 156 CD1 ILE A 11 2.623 8.475 -3.150 1.00 3.01 C ATOM 0 H ILE A 11 2.220 8.664 0.889 1.00 0.70 H new ATOM 0 HA ILE A 11 2.116 6.839 -1.249 1.00 0.64 H new ATOM 0 HB ILE A 11 3.505 9.084 -0.533 1.00 0.80 H new ATOM 0 HG12 ILE A 11 4.722 8.331 -2.746 1.00 1.09 H new ATOM 0 HG13 ILE A 11 3.854 6.819 -2.575 1.00 1.09 H new ATOM 0 HG21 ILE A 11 5.837 8.677 -0.640 1.00 0.94 H new ATOM 0 HG22 ILE A 11 5.099 8.056 0.856 1.00 0.94 H new ATOM 0 HG23 ILE A 11 5.559 6.930 -0.444 1.00 0.94 H new ATOM 0 HD11 ILE A 11 2.758 8.277 -4.213 1.00 3.01 H new ATOM 0 HD12 ILE A 11 1.695 8.015 -2.811 1.00 3.01 H new ATOM 0 HD13 ILE A 11 2.576 9.551 -2.985 1.00 3.01 H new ATOM 168 N VAL A 12 3.388 4.762 -0.806 1.00 0.48 N ATOM 169 CA VAL A 12 3.962 3.442 -0.539 1.00 0.40 C ATOM 170 C VAL A 12 5.387 3.439 -1.088 1.00 0.44 C ATOM 171 O VAL A 12 5.706 4.199 -2.005 1.00 1.00 O ATOM 172 CB VAL A 12 3.060 2.348 -1.168 1.00 0.53 C ATOM 173 CG1 VAL A 12 3.620 0.921 -1.045 1.00 0.74 C ATOM 174 CG2 VAL A 12 1.674 2.342 -0.508 1.00 0.66 C ATOM 0 H VAL A 12 3.110 4.881 -1.780 1.00 0.48 H new ATOM 0 HA VAL A 12 4.008 3.223 0.528 1.00 0.40 H new ATOM 0 HB VAL A 12 3.011 2.610 -2.225 1.00 0.53 H new ATOM 0 HG11 VAL A 12 2.929 0.218 -1.510 1.00 0.74 H new ATOM 0 HG12 VAL A 12 4.586 0.865 -1.546 1.00 0.74 H new ATOM 0 HG13 VAL A 12 3.742 0.668 0.008 1.00 0.74 H new ATOM 0 HG21 VAL A 12 1.057 1.567 -0.964 1.00 0.66 H new ATOM 0 HG22 VAL A 12 1.780 2.141 0.558 1.00 0.66 H new ATOM 0 HG23 VAL A 12 1.200 3.313 -0.649 1.00 0.66 H new ATOM 184 N TYR A 13 6.244 2.583 -0.529 1.00 0.46 N ATOM 185 CA TYR A 13 7.603 2.345 -0.990 1.00 0.48 C ATOM 186 C TYR A 13 7.812 0.841 -1.167 1.00 0.56 C ATOM 187 O TYR A 13 7.145 0.051 -0.493 1.00 0.71 O ATOM 188 CB TYR A 13 8.606 2.964 0.000 1.00 0.71 C ATOM 189 CG TYR A 13 8.724 4.463 -0.173 1.00 1.19 C ATOM 190 CD1 TYR A 13 9.161 4.978 -1.407 1.00 2.42 C ATOM 191 CD2 TYR A 13 8.378 5.342 0.870 1.00 1.80 C ATOM 192 CE1 TYR A 13 9.193 6.362 -1.623 1.00 2.99 C ATOM 193 CE2 TYR A 13 8.415 6.734 0.661 1.00 2.17 C ATOM 194 CZ TYR A 13 8.820 7.246 -0.591 1.00 2.44 C ATOM 195 OH TYR A 13 8.895 8.586 -0.795 1.00 3.08 O ATOM 0 H TYR A 13 5.998 2.020 0.285 1.00 0.46 H new ATOM 0 HA TYR A 13 7.770 2.823 -1.955 1.00 0.48 H new ATOM 0 HB2 TYR A 13 8.293 2.741 1.020 1.00 0.71 H new ATOM 0 HB3 TYR A 13 9.584 2.505 -0.141 1.00 0.71 H new ATOM 0 HD1 TYR A 13 9.473 4.304 -2.191 1.00 2.42 H new ATOM 0 HD2 TYR A 13 8.084 4.949 1.832 1.00 1.80 H new ATOM 0 HE1 TYR A 13 9.504 6.752 -2.581 1.00 2.99 H new ATOM 0 HE2 TYR A 13 8.134 7.408 1.456 1.00 2.17 H new ATOM 0 HH TYR A 13 8.602 9.057 0.013 1.00 3.08 H new ATOM 205 N PRO A 14 8.747 0.423 -2.040 1.00 0.68 N ATOM 206 CA PRO A 14 8.860 -0.966 -2.482 1.00 0.84 C ATOM 207 C PRO A 14 9.293 -1.948 -1.392 1.00 0.94 C ATOM 208 O PRO A 14 9.237 -3.155 -1.617 1.00 1.67 O ATOM 209 CB PRO A 14 9.864 -0.943 -3.635 1.00 1.05 C ATOM 210 CG PRO A 14 10.678 0.328 -3.416 1.00 1.00 C ATOM 211 CD PRO A 14 9.648 1.271 -2.812 1.00 0.78 C ATOM 0 HA PRO A 14 7.878 -1.334 -2.779 1.00 0.84 H new ATOM 0 HB2 PRO A 14 10.501 -1.828 -3.623 1.00 1.05 H new ATOM 0 HB3 PRO A 14 9.358 -0.927 -4.600 1.00 1.05 H new ATOM 0 HG2 PRO A 14 11.520 0.161 -2.744 1.00 1.00 H new ATOM 0 HG3 PRO A 14 11.087 0.715 -4.349 1.00 1.00 H new ATOM 0 HD2 PRO A 14 10.125 2.017 -2.177 1.00 0.78 H new ATOM 0 HD3 PRO A 14 9.108 1.812 -3.589 1.00 0.78 H new ATOM 219 N THR A 15 9.732 -1.455 -0.238 1.00 0.91 N ATOM 220 CA THR A 15 10.019 -2.241 0.947 1.00 1.04 C ATOM 221 C THR A 15 8.685 -2.668 1.597 1.00 1.01 C ATOM 222 O THR A 15 8.329 -3.847 1.603 1.00 1.13 O ATOM 223 CB THR A 15 10.999 -1.414 1.817 1.00 1.13 C ATOM 224 OG1 THR A 15 11.400 -2.102 2.974 1.00 2.54 O ATOM 225 CG2 THR A 15 10.519 -0.023 2.256 1.00 2.91 C ATOM 0 H THR A 15 9.903 -0.459 -0.102 1.00 0.91 H new ATOM 0 HA THR A 15 10.527 -3.186 0.751 1.00 1.04 H new ATOM 0 HB THR A 15 11.829 -1.266 1.127 1.00 1.13 H new ATOM 0 HG1 THR A 15 12.018 -1.543 3.490 1.00 2.54 H new ATOM 0 HG21 THR A 15 11.292 0.455 2.858 1.00 2.91 H new ATOM 0 HG22 THR A 15 10.316 0.587 1.375 1.00 2.91 H new ATOM 0 HG23 THR A 15 9.608 -0.122 2.846 1.00 2.91 H new ATOM 233 N GLU A 16 7.908 -1.702 2.090 1.00 1.38 N ATOM 234 CA GLU A 16 6.721 -1.838 2.939 1.00 1.51 C ATOM 235 C GLU A 16 5.466 -2.253 2.149 1.00 1.55 C ATOM 236 O GLU A 16 4.410 -2.454 2.744 1.00 1.91 O ATOM 237 CB GLU A 16 6.576 -0.472 3.638 1.00 1.40 C ATOM 238 CG GLU A 16 5.392 -0.183 4.562 1.00 2.04 C ATOM 239 CD GLU A 16 5.411 -0.861 5.932 1.00 2.39 C ATOM 240 OE1 GLU A 16 6.081 -1.898 6.139 1.00 2.98 O ATOM 241 OE2 GLU A 16 4.661 -0.383 6.814 1.00 3.31 O ATOM 0 H GLU A 16 8.109 -0.722 1.889 1.00 1.38 H new ATOM 0 HA GLU A 16 6.834 -2.644 3.664 1.00 1.51 H new ATOM 0 HB2 GLU A 16 7.483 -0.314 4.222 1.00 1.40 H new ATOM 0 HB3 GLU A 16 6.564 0.287 2.856 1.00 1.40 H new ATOM 0 HG2 GLU A 16 5.335 0.895 4.716 1.00 2.04 H new ATOM 0 HG3 GLU A 16 4.478 -0.480 4.048 1.00 2.04 H new ATOM 248 N LYS A 17 5.566 -2.370 0.822 1.00 1.43 N ATOM 249 CA LYS A 17 4.471 -2.692 -0.094 1.00 1.48 C ATOM 250 C LYS A 17 3.657 -3.912 0.351 1.00 1.69 C ATOM 251 O LYS A 17 4.209 -4.893 0.851 1.00 2.78 O ATOM 252 CB LYS A 17 5.044 -2.913 -1.512 1.00 1.61 C ATOM 253 CG LYS A 17 5.973 -4.142 -1.574 1.00 3.12 C ATOM 254 CD LYS A 17 6.541 -4.456 -2.957 1.00 3.41 C ATOM 255 CE LYS A 17 7.624 -5.547 -2.855 1.00 5.19 C ATOM 256 NZ LYS A 17 7.169 -6.825 -2.262 1.00 6.66 N ATOM 0 H LYS A 17 6.453 -2.237 0.336 1.00 1.43 H new ATOM 0 HA LYS A 17 3.781 -1.848 -0.092 1.00 1.48 H new ATOM 0 HB2 LYS A 17 4.224 -3.042 -2.218 1.00 1.61 H new ATOM 0 HB3 LYS A 17 5.595 -2.026 -1.823 1.00 1.61 H new ATOM 0 HG2 LYS A 17 6.803 -3.986 -0.884 1.00 3.12 H new ATOM 0 HG3 LYS A 17 5.422 -5.013 -1.218 1.00 3.12 H new ATOM 0 HD2 LYS A 17 5.741 -4.788 -3.619 1.00 3.41 H new ATOM 0 HD3 LYS A 17 6.965 -3.553 -3.397 1.00 3.41 H new ATOM 0 HE2 LYS A 17 8.014 -5.745 -3.853 1.00 5.19 H new ATOM 0 HE3 LYS A 17 8.452 -5.162 -2.260 1.00 5.19 H new ATOM 0 HZ1 LYS A 17 7.958 -7.502 -2.250 1.00 6.66 H new ATOM 0 HZ2 LYS A 17 6.840 -6.659 -1.290 1.00 6.66 H new ATOM 0 HZ3 LYS A 17 6.389 -7.213 -2.830 1.00 6.66 H new ATOM 270 N VAL A 18 2.370 -3.911 0.021 1.00 0.72 N ATOM 271 CA VAL A 18 1.493 -5.059 -0.075 1.00 0.66 C ATOM 272 C VAL A 18 0.590 -4.795 -1.284 1.00 0.97 C ATOM 273 O VAL A 18 0.551 -3.674 -1.799 1.00 1.19 O ATOM 274 CB VAL A 18 0.701 -5.320 1.227 1.00 0.89 C ATOM 275 CG1 VAL A 18 -0.058 -6.655 1.210 1.00 1.65 C ATOM 276 CG2 VAL A 18 1.557 -5.299 2.492 1.00 2.07 C ATOM 0 H VAL A 18 1.883 -3.043 -0.201 1.00 0.72 H new ATOM 0 HA VAL A 18 2.065 -5.977 -0.212 1.00 0.66 H new ATOM 0 HB VAL A 18 -0.001 -4.487 1.257 1.00 0.89 H new ATOM 0 HG11 VAL A 18 -0.594 -6.781 2.151 1.00 1.65 H new ATOM 0 HG12 VAL A 18 -0.769 -6.659 0.384 1.00 1.65 H new ATOM 0 HG13 VAL A 18 0.650 -7.474 1.083 1.00 1.65 H new ATOM 0 HG21 VAL A 18 0.927 -5.490 3.361 1.00 2.07 H new ATOM 0 HG22 VAL A 18 2.325 -6.069 2.424 1.00 2.07 H new ATOM 0 HG23 VAL A 18 2.030 -4.323 2.595 1.00 2.07 H new ATOM 286 N ASN A 19 -0.132 -5.819 -1.730 1.00 1.32 N ATOM 287 CA ASN A 19 -0.860 -5.892 -2.989 1.00 1.42 C ATOM 288 C ASN A 19 -2.328 -6.233 -2.731 1.00 1.74 C ATOM 289 O ASN A 19 -2.635 -6.991 -1.813 1.00 2.51 O ATOM 290 CB ASN A 19 -0.206 -7.013 -3.815 1.00 1.87 C ATOM 291 CG ASN A 19 -1.105 -7.503 -4.937 1.00 2.84 C ATOM 292 OD1 ASN A 19 -1.730 -8.551 -4.821 1.00 3.99 O ATOM 293 ND2 ASN A 19 -1.251 -6.734 -5.992 1.00 3.47 N ATOM 0 H ASN A 19 -0.229 -6.675 -1.184 1.00 1.32 H new ATOM 0 HA ASN A 19 -0.823 -4.938 -3.514 1.00 1.42 H new ATOM 0 HB2 ASN A 19 0.732 -6.651 -4.236 1.00 1.87 H new ATOM 0 HB3 ASN A 19 0.040 -7.848 -3.159 1.00 1.87 H new ATOM 0 HD21 ASN A 19 -1.895 -7.005 -6.735 1.00 3.47 H new ATOM 0 HD22 ASN A 19 -0.721 -5.866 -6.068 1.00 3.47 H new ATOM 300 N CYS A 20 -3.235 -5.706 -3.552 1.00 1.63 N ATOM 301 CA CYS A 20 -4.582 -6.228 -3.762 1.00 2.00 C ATOM 302 C CYS A 20 -4.962 -5.930 -5.223 1.00 2.13 C ATOM 303 O CYS A 20 -4.127 -5.420 -5.977 1.00 3.34 O ATOM 304 CB CYS A 20 -5.563 -5.680 -2.710 1.00 2.68 C ATOM 305 SG CYS A 20 -7.049 -6.710 -2.568 1.00 3.94 S ATOM 0 H CYS A 20 -3.044 -4.873 -4.109 1.00 1.63 H new ATOM 0 HA CYS A 20 -4.628 -7.307 -3.617 1.00 2.00 H new ATOM 0 HB2 CYS A 20 -5.065 -5.627 -1.742 1.00 2.68 H new ATOM 0 HB3 CYS A 20 -5.851 -4.663 -2.977 1.00 2.68 H new ATOM 0 HG CYS A 20 -7.841 -6.207 -1.668 1.00 3.94 H new ATOM 311 N LEU A 21 -6.214 -6.224 -5.596 1.00 1.71 N ATOM 312 CA LEU A 21 -6.709 -6.447 -6.960 1.00 1.45 C ATOM 313 C LEU A 21 -5.993 -5.587 -7.992 1.00 1.44 C ATOM 314 O LEU A 21 -5.232 -6.132 -8.789 1.00 1.78 O ATOM 315 CB LEU A 21 -8.231 -6.273 -7.053 1.00 2.02 C ATOM 316 CG LEU A 21 -9.110 -7.276 -6.272 1.00 1.85 C ATOM 317 CD1 LEU A 21 -8.431 -8.559 -5.765 1.00 2.84 C ATOM 318 CD2 LEU A 21 -9.806 -6.559 -5.110 1.00 1.69 C ATOM 0 H LEU A 21 -6.959 -6.319 -4.905 1.00 1.71 H new ATOM 0 HA LEU A 21 -6.479 -7.485 -7.198 1.00 1.45 H new ATOM 0 HB2 LEU A 21 -8.477 -5.269 -6.707 1.00 2.02 H new ATOM 0 HB3 LEU A 21 -8.513 -6.326 -8.105 1.00 2.02 H new ATOM 0 HG LEU A 21 -9.820 -7.637 -7.016 1.00 1.85 H new ATOM 0 HD11 LEU A 21 -9.160 -9.172 -5.235 1.00 2.84 H new ATOM 0 HD12 LEU A 21 -8.033 -9.119 -6.611 1.00 2.84 H new ATOM 0 HD13 LEU A 21 -7.618 -8.297 -5.088 1.00 2.84 H new ATOM 0 HD21 LEU A 21 -10.425 -7.270 -4.562 1.00 1.69 H new ATOM 0 HD22 LEU A 21 -9.056 -6.139 -4.440 1.00 1.69 H new ATOM 0 HD23 LEU A 21 -10.433 -5.758 -5.500 1.00 1.69 H new ATOM 330 N ASP A 22 -6.147 -4.264 -7.947 1.00 1.40 N ATOM 331 CA ASP A 22 -5.194 -3.374 -8.603 1.00 1.27 C ATOM 332 C ASP A 22 -4.882 -2.193 -7.692 1.00 1.21 C ATOM 333 O ASP A 22 -5.160 -1.044 -8.038 1.00 1.83 O ATOM 334 CB ASP A 22 -5.687 -2.966 -9.994 1.00 1.76 C ATOM 335 CG ASP A 22 -4.641 -2.144 -10.747 1.00 3.14 C ATOM 336 OD1 ASP A 22 -3.425 -2.398 -10.586 1.00 4.40 O ATOM 337 OD2 ASP A 22 -5.039 -1.270 -11.552 1.00 3.95 O ATOM 0 H ASP A 22 -6.914 -3.791 -7.469 1.00 1.40 H new ATOM 0 HA ASP A 22 -4.255 -3.901 -8.772 1.00 1.27 H new ATOM 0 HB2 ASP A 22 -5.931 -3.859 -10.570 1.00 1.76 H new ATOM 0 HB3 ASP A 22 -6.605 -2.387 -9.899 1.00 1.76 H new ATOM 342 N LYS A 23 -4.380 -2.471 -6.485 1.00 0.77 N ATOM 343 CA LYS A 23 -4.056 -1.457 -5.482 1.00 0.80 C ATOM 344 C LYS A 23 -2.800 -1.866 -4.726 1.00 0.58 C ATOM 345 O LYS A 23 -2.540 -3.063 -4.580 1.00 0.62 O ATOM 346 CB LYS A 23 -5.214 -1.274 -4.486 1.00 1.21 C ATOM 347 CG LYS A 23 -6.525 -0.856 -5.169 1.00 1.34 C ATOM 348 CD LYS A 23 -7.605 -0.325 -4.222 1.00 2.09 C ATOM 349 CE LYS A 23 -7.917 -1.322 -3.106 1.00 3.24 C ATOM 350 NZ LYS A 23 -9.122 -0.931 -2.354 1.00 4.26 N ATOM 0 H LYS A 23 -4.185 -3.423 -6.174 1.00 0.77 H new ATOM 0 HA LYS A 23 -3.889 -0.511 -5.997 1.00 0.80 H new ATOM 0 HB2 LYS A 23 -5.373 -2.207 -3.945 1.00 1.21 H new ATOM 0 HB3 LYS A 23 -4.937 -0.521 -3.748 1.00 1.21 H new ATOM 0 HG2 LYS A 23 -6.303 -0.088 -5.910 1.00 1.34 H new ATOM 0 HG3 LYS A 23 -6.926 -1.714 -5.709 1.00 1.34 H new ATOM 0 HD2 LYS A 23 -7.275 0.618 -3.786 1.00 2.09 H new ATOM 0 HD3 LYS A 23 -8.513 -0.115 -4.787 1.00 2.09 H new ATOM 0 HE2 LYS A 23 -8.059 -2.315 -3.533 1.00 3.24 H new ATOM 0 HE3 LYS A 23 -7.067 -1.386 -2.426 1.00 3.24 H new ATOM 0 HZ1 LYS A 23 -9.305 -1.629 -1.605 1.00 4.26 H new ATOM 0 HZ2 LYS A 23 -8.976 0.006 -1.927 1.00 4.26 H new ATOM 0 HZ3 LYS A 23 -9.937 -0.894 -2.999 1.00 4.26 H new ATOM 364 N PHE A 24 -2.117 -0.886 -4.136 1.00 0.58 N ATOM 365 CA PHE A 24 -0.994 -1.095 -3.234 1.00 0.56 C ATOM 366 C PHE A 24 -1.398 -0.628 -1.842 1.00 0.51 C ATOM 367 O PHE A 24 -2.294 0.202 -1.681 1.00 0.64 O ATOM 368 CB PHE A 24 0.238 -0.313 -3.707 1.00 0.78 C ATOM 369 CG PHE A 24 1.060 -1.021 -4.763 1.00 1.54 C ATOM 370 CD1 PHE A 24 0.774 -0.846 -6.129 1.00 1.63 C ATOM 371 CD2 PHE A 24 2.135 -1.842 -4.375 1.00 3.32 C ATOM 372 CE1 PHE A 24 1.568 -1.476 -7.101 1.00 2.44 C ATOM 373 CE2 PHE A 24 2.934 -2.468 -5.348 1.00 4.41 C ATOM 374 CZ PHE A 24 2.652 -2.279 -6.711 1.00 3.76 C ATOM 0 H PHE A 24 -2.338 0.100 -4.278 1.00 0.58 H new ATOM 0 HA PHE A 24 -0.736 -2.154 -3.219 1.00 0.56 H new ATOM 0 HB2 PHE A 24 -0.087 0.650 -4.102 1.00 0.78 H new ATOM 0 HB3 PHE A 24 0.874 -0.106 -2.847 1.00 0.78 H new ATOM 0 HD1 PHE A 24 -0.057 -0.226 -6.431 1.00 1.63 H new ATOM 0 HD2 PHE A 24 2.347 -1.992 -3.327 1.00 3.32 H new ATOM 0 HE1 PHE A 24 1.345 -1.343 -8.149 1.00 2.44 H new ATOM 0 HE2 PHE A 24 3.762 -3.093 -5.048 1.00 4.41 H new ATOM 0 HZ PHE A 24 3.270 -2.752 -7.460 1.00 3.76 H new ATOM 384 N TRP A 25 -0.750 -1.204 -0.837 1.00 0.44 N ATOM 385 CA TRP A 25 -0.930 -0.888 0.570 1.00 0.41 C ATOM 386 C TRP A 25 0.447 -0.816 1.216 1.00 0.46 C ATOM 387 O TRP A 25 1.458 -1.148 0.589 1.00 0.65 O ATOM 388 CB TRP A 25 -1.758 -1.987 1.249 1.00 0.51 C ATOM 389 CG TRP A 25 -2.942 -2.478 0.484 1.00 0.61 C ATOM 390 CD1 TRP A 25 -2.899 -3.305 -0.579 1.00 0.65 C ATOM 391 CD2 TRP A 25 -4.346 -2.196 0.701 1.00 0.87 C ATOM 392 NE1 TRP A 25 -4.161 -3.446 -1.104 1.00 0.75 N ATOM 393 CE2 TRP A 25 -5.109 -2.818 -0.326 1.00 0.92 C ATOM 394 CE3 TRP A 25 -5.038 -1.510 1.706 1.00 1.22 C ATOM 395 CZ2 TRP A 25 -6.510 -2.737 -0.361 1.00 1.26 C ATOM 396 CZ3 TRP A 25 -6.440 -1.399 1.678 1.00 1.57 C ATOM 397 CH2 TRP A 25 -7.171 -2.002 0.640 1.00 1.57 C ATOM 0 H TRP A 25 -0.055 -1.935 -0.989 1.00 0.44 H new ATOM 0 HA TRP A 25 -1.454 0.062 0.679 1.00 0.41 H new ATOM 0 HB2 TRP A 25 -1.104 -2.835 1.452 1.00 0.51 H new ATOM 0 HB3 TRP A 25 -2.102 -1.612 2.213 1.00 0.51 H new ATOM 0 HD1 TRP A 25 -2.009 -3.784 -0.960 1.00 0.65 H new ATOM 0 HE1 TRP A 25 -4.370 -3.953 -1.964 1.00 0.75 H new ATOM 0 HE3 TRP A 25 -4.486 -1.058 2.517 1.00 1.22 H new ATOM 0 HZ2 TRP A 25 -7.070 -3.230 -1.142 1.00 1.26 H new ATOM 0 HZ3 TRP A 25 -6.954 -0.851 2.454 1.00 1.57 H new ATOM 0 HH2 TRP A 25 -8.246 -1.901 0.611 1.00 1.57 H new ATOM 408 N HIS A 26 0.474 -0.498 2.505 1.00 0.48 N ATOM 409 CA HIS A 26 1.603 -0.814 3.373 1.00 0.52 C ATOM 410 C HIS A 26 1.352 -2.134 4.091 1.00 0.58 C ATOM 411 O HIS A 26 0.210 -2.597 4.160 1.00 0.57 O ATOM 412 CB HIS A 26 1.777 0.278 4.422 1.00 0.53 C ATOM 413 CG HIS A 26 2.042 1.615 3.812 1.00 0.51 C ATOM 414 ND1 HIS A 26 1.163 2.675 3.875 1.00 0.40 N ATOM 415 CD2 HIS A 26 3.140 1.988 3.091 1.00 0.66 C ATOM 416 CE1 HIS A 26 1.756 3.697 3.254 1.00 0.42 C ATOM 417 NE2 HIS A 26 2.943 3.311 2.770 1.00 0.60 N ATOM 0 H HIS A 26 -0.288 -0.013 2.979 1.00 0.48 H new ATOM 0 HA HIS A 26 2.500 -0.887 2.759 1.00 0.52 H new ATOM 0 HB2 HIS A 26 0.879 0.334 5.037 1.00 0.53 H new ATOM 0 HB3 HIS A 26 2.601 0.014 5.084 1.00 0.53 H new ATOM 0 HD2 HIS A 26 3.987 1.372 2.827 1.00 0.66 H new ATOM 0 HE1 HIS A 26 1.340 4.689 3.156 1.00 0.42 H new ATOM 0 HE2 HIS A 26 3.593 3.900 2.250 1.00 0.60 H new ATOM 425 N LYS A 27 2.402 -2.667 4.719 1.00 0.69 N ATOM 426 CA LYS A 27 2.413 -3.878 5.535 1.00 0.84 C ATOM 427 C LYS A 27 1.169 -4.005 6.416 1.00 0.85 C ATOM 428 O LYS A 27 0.351 -4.893 6.173 1.00 0.94 O ATOM 429 CB LYS A 27 3.725 -3.869 6.318 1.00 1.02 C ATOM 430 CG LYS A 27 3.981 -5.101 7.190 1.00 1.24 C ATOM 431 CD LYS A 27 4.200 -4.781 8.676 1.00 2.69 C ATOM 432 CE LYS A 27 5.491 -4.018 9.019 1.00 3.99 C ATOM 433 NZ LYS A 27 5.388 -2.552 8.831 1.00 5.35 N ATOM 0 H LYS A 27 3.325 -2.235 4.666 1.00 0.69 H new ATOM 0 HA LYS A 27 2.368 -4.768 4.908 1.00 0.84 H new ATOM 0 HB2 LYS A 27 4.549 -3.768 5.611 1.00 1.02 H new ATOM 0 HB3 LYS A 27 3.742 -2.985 6.955 1.00 1.02 H new ATOM 0 HG2 LYS A 27 3.135 -5.782 7.097 1.00 1.24 H new ATOM 0 HG3 LYS A 27 4.857 -5.627 6.809 1.00 1.24 H new ATOM 0 HD2 LYS A 27 3.351 -4.196 9.030 1.00 2.69 H new ATOM 0 HD3 LYS A 27 4.196 -5.718 9.233 1.00 2.69 H new ATOM 0 HE2 LYS A 27 5.759 -4.224 10.055 1.00 3.99 H new ATOM 0 HE3 LYS A 27 6.302 -4.398 8.398 1.00 3.99 H new ATOM 0 HZ1 LYS A 27 5.991 -2.069 9.527 1.00 5.35 H new ATOM 0 HZ2 LYS A 27 5.700 -2.302 7.871 1.00 5.35 H new ATOM 0 HZ3 LYS A 27 4.400 -2.254 8.963 1.00 5.35 H new ATOM 447 N ALA A 28 1.026 -3.130 7.414 1.00 0.88 N ATOM 448 CA ALA A 28 -0.087 -3.135 8.362 1.00 0.99 C ATOM 449 C ALA A 28 -1.330 -2.403 7.836 1.00 0.88 C ATOM 450 O ALA A 28 -2.290 -2.209 8.592 1.00 1.00 O ATOM 451 CB ALA A 28 0.378 -2.560 9.708 1.00 1.30 C ATOM 0 H ALA A 28 1.697 -2.382 7.588 1.00 0.88 H new ATOM 0 HA ALA A 28 -0.396 -4.171 8.501 1.00 0.99 H new ATOM 0 HB1 ALA A 28 -0.454 -2.565 10.413 1.00 1.30 H new ATOM 0 HB2 ALA A 28 1.191 -3.169 10.102 1.00 1.30 H new ATOM 0 HB3 ALA A 28 0.727 -1.537 9.566 1.00 1.30 H new ATOM 457 N CYS A 29 -1.336 -1.961 6.574 1.00 0.75 N ATOM 458 CA CYS A 29 -2.491 -1.331 5.958 1.00 0.72 C ATOM 459 C CYS A 29 -3.311 -2.296 5.095 1.00 0.74 C ATOM 460 O CYS A 29 -4.519 -2.090 4.969 1.00 0.95 O ATOM 461 CB CYS A 29 -2.058 -0.102 5.156 1.00 0.59 C ATOM 462 SG CYS A 29 -1.646 1.291 6.260 1.00 0.44 S ATOM 0 H CYS A 29 -0.530 -2.035 5.953 1.00 0.75 H new ATOM 0 HA CYS A 29 -3.152 -1.014 6.765 1.00 0.72 H new ATOM 0 HB2 CYS A 29 -1.193 -0.351 4.542 1.00 0.59 H new ATOM 0 HB3 CYS A 29 -2.858 0.193 4.476 1.00 0.59 H new ATOM 467 N PHE A 30 -2.717 -3.353 4.535 1.00 0.78 N ATOM 468 CA PHE A 30 -3.518 -4.346 3.826 1.00 0.72 C ATOM 469 C PHE A 30 -4.502 -5.009 4.790 1.00 1.39 C ATOM 470 O PHE A 30 -4.142 -5.354 5.923 1.00 2.80 O ATOM 471 CB PHE A 30 -2.646 -5.381 3.116 1.00 1.20 C ATOM 472 CG PHE A 30 -3.443 -6.438 2.367 1.00 1.11 C ATOM 473 CD1 PHE A 30 -4.493 -6.060 1.504 1.00 1.76 C ATOM 474 CD2 PHE A 30 -3.159 -7.806 2.548 1.00 1.79 C ATOM 475 CE1 PHE A 30 -5.269 -7.037 0.858 1.00 1.80 C ATOM 476 CE2 PHE A 30 -3.923 -8.781 1.884 1.00 1.74 C ATOM 477 CZ PHE A 30 -4.984 -8.398 1.047 1.00 1.09 C ATOM 478 OXT PHE A 30 -5.670 -5.181 4.379 1.00 1.31 O ATOM 0 H PHE A 30 -1.714 -3.538 4.558 1.00 0.78 H new ATOM 0 HA PHE A 30 -4.085 -3.833 3.049 1.00 0.72 H new ATOM 0 HB2 PHE A 30 -1.988 -4.869 2.414 1.00 1.20 H new ATOM 0 HB3 PHE A 30 -2.008 -5.872 3.851 1.00 1.20 H new ATOM 0 HD1 PHE A 30 -4.702 -5.013 1.339 1.00 1.76 H new ATOM 0 HD2 PHE A 30 -2.351 -8.106 3.199 1.00 1.79 H new ATOM 0 HE1 PHE A 30 -6.085 -6.740 0.216 1.00 1.80 H new ATOM 0 HE2 PHE A 30 -3.694 -9.828 2.018 1.00 1.74 H new ATOM 0 HZ PHE A 30 -5.579 -9.150 0.550 1.00 1.09 H new TER 488 PHE A 30 HETATM 489 ZN ZN A 31 -0.639 2.800 4.767 1.00 0.43 ZN