USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 225 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -4.97! C(o=-5!,f=-2.7!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -1.62 K(o=-1.6,f=-0.44) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.520 0.599 0.239 1.00 20.12 N ATOM 2 CA GLY A 1 2.279 0.607 -0.998 1.00 33.11 C ATOM 3 C GLY A 1 3.000 -0.704 -1.244 1.00 54.54 C ATOM 4 O GLY A 1 3.985 -1.013 -0.575 1.00 45.01 O ATOM 0 H1 GLY A 1 1.046 1.517 0.361 1.00 20.12 H new ATOM 0 H2 GLY A 1 0.807 -0.157 0.204 1.00 20.12 H new ATOM 0 H3 GLY A 1 2.163 0.432 1.039 1.00 20.12 H new ATOM 0 HA2 GLY A 1 1.607 0.811 -1.832 1.00 33.11 H new ATOM 0 HA3 GLY A 1 3.006 1.418 -0.969 1.00 33.11 H new ATOM 10 N ASP A 2 2.507 -1.476 -2.206 1.00 74.11 N ATOM 11 CA ASP A 2 3.111 -2.761 -2.540 1.00 15.13 C ATOM 12 C ASP A 2 3.136 -2.974 -4.050 1.00 54.30 C ATOM 13 O ASP A 2 4.198 -2.960 -4.670 1.00 63.32 O ATOM 14 CB ASP A 2 2.344 -3.899 -1.864 1.00 64.43 C ATOM 15 CG ASP A 2 0.870 -3.587 -1.698 1.00 43.42 C ATOM 16 OD1 ASP A 2 0.083 -3.940 -2.601 1.00 71.12 O ATOM 17 OD2 ASP A 2 0.504 -2.989 -0.665 1.00 32.10 O1- ATOM 0 H ASP A 2 1.691 -1.235 -2.768 1.00 74.11 H new ATOM 0 HA ASP A 2 4.138 -2.758 -2.175 1.00 15.13 H new ATOM 0 HB2 ASP A 2 2.455 -4.809 -2.454 1.00 64.43 H new ATOM 0 HB3 ASP A 2 2.782 -4.098 -0.886 1.00 64.43 H new ATOM 22 N GLU A 3 1.958 -3.171 -4.635 1.00 0.15 N ATOM 23 CA GLU A 3 1.846 -3.389 -6.072 1.00 4.00 C ATOM 24 C GLU A 3 2.011 -2.078 -6.836 1.00 30.05 C ATOM 25 O GLU A 3 2.379 -2.074 -8.010 1.00 41.33 O ATOM 26 CB GLU A 3 0.496 -4.023 -6.411 1.00 33.13 C ATOM 27 CG GLU A 3 0.251 -5.347 -5.706 1.00 12.32 C ATOM 28 CD GLU A 3 -1.011 -6.038 -6.185 1.00 62.20 C ATOM 29 OE1 GLU A 3 -1.577 -6.841 -5.413 1.00 45.40 O ATOM 30 OE2 GLU A 3 -1.432 -5.778 -7.331 1.00 51.52 O1- ATOM 0 H GLU A 3 1.069 -3.184 -4.136 1.00 0.15 H new ATOM 0 HA GLU A 3 2.644 -4.068 -6.373 1.00 4.00 H new ATOM 0 HB2 GLU A 3 -0.300 -3.327 -6.145 1.00 33.13 H new ATOM 0 HB3 GLU A 3 0.437 -4.178 -7.488 1.00 33.13 H new ATOM 0 HG2 GLU A 3 1.105 -6.005 -5.869 1.00 12.32 H new ATOM 0 HG3 GLU A 3 0.181 -5.175 -4.632 1.00 12.32 H new ATOM 37 N ARG A 4 1.735 -0.968 -6.159 1.00 51.34 N ATOM 38 CA ARG A 4 1.852 0.350 -6.773 1.00 74.53 C ATOM 39 C ARG A 4 3.117 1.059 -6.301 1.00 43.22 C ATOM 40 O ARG A 4 3.381 2.200 -6.682 1.00 70.24 O ATOM 41 CB ARG A 4 0.624 1.200 -6.443 1.00 12.21 C ATOM 42 CG ARG A 4 -0.242 1.515 -7.652 1.00 0.42 C ATOM 43 CD ARG A 4 -1.061 0.308 -8.080 1.00 51.14 C ATOM 44 NE ARG A 4 -0.425 -0.425 -9.172 1.00 55.11 N ATOM 45 CZ ARG A 4 -0.499 -0.056 -10.446 1.00 2.40 C ATOM 46 NH1 ARG A 4 -1.176 1.032 -10.786 1.00 52.23 N1+ ATOM 47 NH2 ARG A 4 0.107 -0.775 -11.382 1.00 54.34 N ATOM 0 H ARG A 4 1.429 -0.955 -5.186 1.00 51.34 H new ATOM 0 HA ARG A 4 1.913 0.216 -7.853 1.00 74.53 H new ATOM 0 HB2 ARG A 4 0.020 0.678 -5.700 1.00 12.21 H new ATOM 0 HB3 ARG A 4 0.951 2.135 -5.988 1.00 12.21 H new ATOM 0 HG2 ARG A 4 -0.909 2.344 -7.417 1.00 0.42 H new ATOM 0 HG3 ARG A 4 0.390 1.839 -8.479 1.00 0.42 H new ATOM 0 HD2 ARG A 4 -1.198 -0.358 -7.228 1.00 51.14 H new ATOM 0 HD3 ARG A 4 -2.053 0.635 -8.392 1.00 51.14 H new ATOM 0 HE ARG A 4 0.105 -1.266 -8.944 1.00 55.11 H new ATOM 0 HH11 ARG A 4 -1.642 1.588 -10.069 1.00 52.23 H new ATOM 0 HH12 ARG A 4 -1.231 1.313 -11.765 1.00 52.23 H new ATOM 0 HH21 ARG A 4 0.630 -1.612 -11.124 1.00 54.34 H new ATOM 0 HH22 ARG A 4 0.050 -0.491 -12.360 1.00 54.34 H new ATOM 61 N PHE A 5 3.897 0.377 -5.469 1.00 73.41 N ATOM 62 CA PHE A 5 5.134 0.941 -4.944 1.00 44.51 C ATOM 63 C PHE A 5 6.336 0.097 -5.358 1.00 41.31 C ATOM 64 O PHE A 5 7.457 0.598 -5.454 1.00 31.02 O ATOM 65 CB PHE A 5 5.068 1.041 -3.419 1.00 32.33 C ATOM 66 CG PHE A 5 4.457 2.322 -2.927 1.00 43.14 C ATOM 67 CD1 PHE A 5 5.141 3.134 -2.036 1.00 73.35 C ATOM 68 CD2 PHE A 5 3.199 2.715 -3.356 1.00 65.41 C ATOM 69 CE1 PHE A 5 4.582 4.314 -1.583 1.00 31.33 C ATOM 70 CE2 PHE A 5 2.636 3.894 -2.906 1.00 72.52 C ATOM 71 CZ PHE A 5 3.327 4.693 -2.017 1.00 43.54 C ATOM 0 H PHE A 5 3.694 -0.568 -5.144 1.00 73.41 H new ATOM 0 HA PHE A 5 5.253 1.941 -5.362 1.00 44.51 H new ATOM 0 HB2 PHE A 5 4.491 0.201 -3.033 1.00 32.33 H new ATOM 0 HB3 PHE A 5 6.075 0.949 -3.013 1.00 32.33 H new ATOM 0 HD1 PHE A 5 6.122 2.841 -1.692 1.00 73.35 H new ATOM 0 HD2 PHE A 5 2.653 2.093 -4.050 1.00 65.41 H new ATOM 0 HE1 PHE A 5 5.126 4.939 -0.890 1.00 31.33 H new ATOM 0 HE2 PHE A 5 1.656 4.190 -3.250 1.00 72.52 H new ATOM 0 HZ PHE A 5 2.887 5.613 -1.662 1.00 43.54 H new ATOM 81 N TYR A 6 6.094 -1.186 -5.602 1.00 1.22 N ATOM 82 CA TYR A 6 7.156 -2.101 -6.002 1.00 21.43 C ATOM 83 C TYR A 6 7.175 -2.285 -7.516 1.00 62.41 C ATOM 84 O TYR A 6 8.170 -2.734 -8.086 1.00 14.14 O ATOM 85 CB TYR A 6 6.976 -3.456 -5.314 1.00 40.04 C ATOM 86 CG TYR A 6 6.934 -3.369 -3.806 1.00 2.44 C ATOM 87 CD1 TYR A 6 7.594 -2.349 -3.131 1.00 25.03 C ATOM 88 CD2 TYR A 6 6.235 -4.306 -3.055 1.00 5.33 C ATOM 89 CE1 TYR A 6 7.560 -2.265 -1.752 1.00 73.42 C ATOM 90 CE2 TYR A 6 6.194 -4.229 -1.676 1.00 60.10 C ATOM 91 CZ TYR A 6 6.858 -3.207 -1.029 1.00 72.44 C ATOM 92 OH TYR A 6 6.820 -3.128 0.344 1.00 61.51 O ATOM 0 H TYR A 6 5.172 -1.616 -5.530 1.00 1.22 H new ATOM 0 HA TYR A 6 8.108 -1.669 -5.695 1.00 21.43 H new ATOM 0 HB2 TYR A 6 6.053 -3.914 -5.669 1.00 40.04 H new ATOM 0 HB3 TYR A 6 7.793 -4.115 -5.609 1.00 40.04 H new ATOM 0 HD1 TYR A 6 8.143 -1.609 -3.694 1.00 25.03 H new ATOM 0 HD2 TYR A 6 5.715 -5.108 -3.558 1.00 5.33 H new ATOM 0 HE1 TYR A 6 8.080 -1.467 -1.243 1.00 73.42 H new ATOM 0 HE2 TYR A 6 5.645 -4.965 -1.107 1.00 60.10 H new ATOM 0 HH TYR A 6 6.283 -3.866 0.699 1.00 61.51 H new ATOM 102 N ALA A 7 6.068 -1.935 -8.162 1.00 40.41 N ATOM 103 CA ALA A 7 5.957 -2.058 -9.610 1.00 71.32 C ATOM 104 C ALA A 7 5.743 -0.697 -10.263 1.00 1.33 C ATOM 105 O ALA A 7 6.050 -0.508 -11.439 1.00 52.42 O ATOM 106 CB ALA A 7 4.822 -3.004 -9.974 1.00 14.14 C ATOM 0 H ALA A 7 5.235 -1.564 -7.705 1.00 40.41 H new ATOM 0 HA ALA A 7 6.894 -2.469 -9.987 1.00 71.32 H new ATOM 0 HB1 ALA A 7 4.751 -3.086 -11.059 1.00 14.14 H new ATOM 0 HB2 ALA A 7 5.017 -3.988 -9.547 1.00 14.14 H new ATOM 0 HB3 ALA A 7 3.884 -2.616 -9.577 1.00 14.14 H new ATOM 112 N GLU A 8 5.215 0.248 -9.491 1.00 33.02 N ATOM 113 CA GLU A 8 4.958 1.591 -9.996 1.00 51.43 C ATOM 114 C GLU A 8 6.016 2.572 -9.498 1.00 32.32 C ATOM 115 O GLU A 8 6.085 3.713 -9.954 1.00 52.35 O ATOM 116 CB GLU A 8 3.567 2.064 -9.568 1.00 51.05 C ATOM 117 CG GLU A 8 2.568 2.131 -10.712 1.00 4.12 C ATOM 118 CD GLU A 8 2.498 3.507 -11.345 1.00 43.11 C ATOM 119 OE1 GLU A 8 2.053 4.452 -10.661 1.00 10.31 O ATOM 120 OE2 GLU A 8 2.888 3.639 -12.524 1.00 71.21 O1- ATOM 0 H GLU A 8 4.957 0.108 -8.514 1.00 33.02 H new ATOM 0 HA GLU A 8 5.003 1.556 -11.085 1.00 51.43 H new ATOM 0 HB2 GLU A 8 3.184 1.391 -8.801 1.00 51.05 H new ATOM 0 HB3 GLU A 8 3.652 3.051 -9.113 1.00 51.05 H new ATOM 0 HG2 GLU A 8 2.842 1.399 -11.472 1.00 4.12 H new ATOM 0 HG3 GLU A 8 1.580 1.854 -10.344 1.00 4.12 H new ATOM 127 N HIS A 9 6.838 2.118 -8.557 1.00 64.14 N ATOM 128 CA HIS A 9 7.893 2.954 -7.996 1.00 0.43 C ATOM 129 C HIS A 9 9.242 2.244 -8.061 1.00 10.55 C ATOM 130 O HIS A 9 10.204 2.657 -7.412 1.00 22.15 O ATOM 131 CB HIS A 9 7.566 3.321 -6.548 1.00 14.01 C ATOM 132 CG HIS A 9 7.791 4.767 -6.231 1.00 10.34 C ATOM 133 ND1 HIS A 9 9.046 5.322 -6.097 1.00 64.25 N ATOM 134 CD2 HIS A 9 6.912 5.775 -6.022 1.00 0.25 C ATOM 135 CE1 HIS A 9 8.930 6.608 -5.818 1.00 70.25 C ATOM 136 NE2 HIS A 9 7.645 6.908 -5.767 1.00 52.42 N ATOM 0 H HIS A 9 6.794 1.176 -8.167 1.00 64.14 H new ATOM 0 HA HIS A 9 7.954 3.866 -8.590 1.00 0.43 H new ATOM 0 HB2 HIS A 9 6.525 3.071 -6.345 1.00 14.01 H new ATOM 0 HB3 HIS A 9 8.176 2.712 -5.881 1.00 14.01 H new ATOM 0 HD2 HIS A 9 5.835 5.702 -6.050 1.00 0.25 H new ATOM 0 HE1 HIS A 9 9.747 7.297 -5.659 1.00 70.25 H new ATOM 0 HE2 HIS A 9 7.259 7.832 -5.570 1.00 52.42 H new ATOM 144 N LEU A 10 9.305 1.175 -8.846 1.00 40.34 N ATOM 145 CA LEU A 10 10.536 0.407 -8.995 1.00 70.41 C ATOM 146 C LEU A 10 10.852 0.163 -10.467 1.00 54.45 C ATOM 147 O LEU A 10 11.998 0.294 -10.896 1.00 74.13 O ATOM 148 CB LEU A 10 10.418 -0.929 -8.260 1.00 22.54 C ATOM 149 CG LEU A 10 11.629 -1.344 -7.423 1.00 63.45 C ATOM 150 CD1 LEU A 10 11.263 -2.479 -6.479 1.00 14.51 C ATOM 151 CD2 LEU A 10 12.786 -1.752 -8.325 1.00 54.42 C ATOM 0 H LEU A 10 8.518 0.820 -9.389 1.00 40.34 H new ATOM 0 HA LEU A 10 11.350 0.985 -8.559 1.00 70.41 H new ATOM 0 HB2 LEU A 10 9.547 -0.885 -7.606 1.00 22.54 H new ATOM 0 HB3 LEU A 10 10.225 -1.710 -8.996 1.00 22.54 H new ATOM 0 HG LEU A 10 11.943 -0.488 -6.825 1.00 63.45 H new ATOM 0 HD11 LEU A 10 12.137 -2.760 -5.892 1.00 14.51 H new ATOM 0 HD12 LEU A 10 10.466 -2.153 -5.810 1.00 14.51 H new ATOM 0 HD13 LEU A 10 10.923 -3.338 -7.057 1.00 14.51 H new ATOM 0 HD21 LEU A 10 13.639 -2.044 -7.713 1.00 54.42 H new ATOM 0 HD22 LEU A 10 12.482 -2.593 -8.949 1.00 54.42 H new ATOM 0 HD23 LEU A 10 13.066 -0.912 -8.960 1.00 54.42 H new ATOM 163 N MET A 11 9.827 -0.189 -11.237 1.00 14.33 N ATOM 164 CA MET A 11 9.995 -0.447 -12.662 1.00 73.20 C ATOM 165 C MET A 11 10.313 0.841 -13.414 1.00 64.13 C ATOM 166 O MET A 11 11.362 0.976 -14.046 1.00 12.25 O ATOM 167 CB MET A 11 8.731 -1.089 -13.238 1.00 41.13 C ATOM 168 CG MET A 11 8.964 -2.474 -13.819 1.00 35.54 C ATOM 169 SD MET A 11 8.989 -3.761 -12.556 1.00 23.14 S ATOM 170 CE MET A 11 8.727 -5.223 -13.556 1.00 71.24 C ATOM 0 H MET A 11 8.872 -0.302 -10.898 1.00 14.33 H new ATOM 0 HA MET A 11 10.832 -1.135 -12.785 1.00 73.20 H new ATOM 0 HB2 MET A 11 7.977 -1.155 -12.454 1.00 41.13 H new ATOM 0 HB3 MET A 11 8.326 -0.441 -14.015 1.00 41.13 H new ATOM 0 HG2 MET A 11 8.181 -2.696 -14.544 1.00 35.54 H new ATOM 0 HG3 MET A 11 9.910 -2.483 -14.360 1.00 35.54 H new ATOM 0 HE1 MET A 11 8.717 -6.105 -12.916 1.00 71.24 H new ATOM 0 HE2 MET A 11 7.773 -5.142 -14.076 1.00 71.24 H new ATOM 0 HE3 MET A 11 9.531 -5.314 -14.286 1.00 71.24 H new ATOM 180 N PRO A 12 9.389 1.811 -13.348 1.00 21.55 N ATOM 181 CA PRO A 12 9.550 3.105 -14.017 1.00 31.15 C ATOM 182 C PRO A 12 10.635 3.960 -13.371 1.00 41.04 C ATOM 183 O PRO A 12 11.001 5.015 -13.891 1.00 72.24 O ATOM 184 CB PRO A 12 8.179 3.764 -13.848 1.00 13.12 C ATOM 185 CG PRO A 12 7.601 3.131 -12.629 1.00 63.12 C ATOM 186 CD PRO A 12 8.116 1.718 -12.613 1.00 50.13 C ATOM 0 HA PRO A 12 9.859 2.991 -15.056 1.00 31.15 H new ATOM 0 HB2 PRO A 12 8.271 4.843 -13.728 1.00 13.12 H new ATOM 0 HB3 PRO A 12 7.548 3.593 -14.720 1.00 13.12 H new ATOM 0 HG2 PRO A 12 7.904 3.667 -11.730 1.00 63.12 H new ATOM 0 HG3 PRO A 12 6.512 3.149 -12.659 1.00 63.12 H new ATOM 0 HD2 PRO A 12 8.265 1.356 -11.596 1.00 50.13 H new ATOM 0 HD3 PRO A 12 7.421 1.032 -13.097 1.00 50.13 H new ATOM 194 N THR A 13 11.148 3.499 -12.235 1.00 21.12 N ATOM 195 CA THR A 13 12.191 4.222 -11.519 1.00 25.55 C ATOM 196 C THR A 13 13.566 3.628 -11.804 1.00 23.03 C ATOM 197 O THR A 13 14.501 4.345 -12.163 1.00 2.12 O ATOM 198 CB THR A 13 11.943 4.206 -9.998 1.00 64.14 C ATOM 199 OG1 THR A 13 10.787 4.989 -9.683 1.00 34.43 O ATOM 200 CG2 THR A 13 13.150 4.749 -9.248 1.00 12.24 C ATOM 0 H THR A 13 10.858 2.628 -11.791 1.00 21.12 H new ATOM 0 HA THR A 13 12.162 5.252 -11.874 1.00 25.55 H new ATOM 0 HB THR A 13 11.777 3.174 -9.689 1.00 64.14 H new ATOM 0 HG1 THR A 13 10.635 4.973 -8.715 1.00 34.43 H new ATOM 0 HG21 THR A 13 12.952 4.728 -8.176 1.00 12.24 H new ATOM 0 HG22 THR A 13 14.022 4.133 -9.468 1.00 12.24 H new ATOM 0 HG23 THR A 13 13.342 5.775 -9.562 1.00 12.24 H new ATOM 208 N LEU A 14 13.683 2.315 -11.643 1.00 23.44 N ATOM 209 CA LEU A 14 14.945 1.623 -11.885 1.00 50.40 C ATOM 210 C LEU A 14 15.134 1.341 -13.372 1.00 22.00 C ATOM 211 O LEU A 14 16.260 1.200 -13.848 1.00 23.03 O ATOM 212 CB LEU A 14 14.992 0.314 -11.096 1.00 12.15 C ATOM 213 CG LEU A 14 16.287 -0.491 -11.207 1.00 72.24 C ATOM 214 CD1 LEU A 14 16.891 -0.724 -9.831 1.00 44.44 C ATOM 215 CD2 LEU A 14 16.032 -1.816 -11.911 1.00 32.33 C ATOM 0 H LEU A 14 12.919 1.707 -11.346 1.00 23.44 H new ATOM 0 HA LEU A 14 15.756 2.270 -11.550 1.00 50.40 H new ATOM 0 HB2 LEU A 14 14.818 0.541 -10.044 1.00 12.15 H new ATOM 0 HB3 LEU A 14 14.167 -0.316 -11.427 1.00 12.15 H new ATOM 0 HG LEU A 14 16.999 0.082 -11.801 1.00 72.24 H new ATOM 0 HD11 LEU A 14 17.812 -1.299 -9.930 1.00 44.44 H new ATOM 0 HD12 LEU A 14 17.111 0.236 -9.363 1.00 44.44 H new ATOM 0 HD13 LEU A 14 16.184 -1.276 -9.212 1.00 44.44 H new ATOM 0 HD21 LEU A 14 16.964 -2.376 -11.981 1.00 32.33 H new ATOM 0 HD22 LEU A 14 15.303 -2.395 -11.344 1.00 32.33 H new ATOM 0 HD23 LEU A 14 15.646 -1.627 -12.913 1.00 32.33 H new ATOM 227 N GLN A 15 14.025 1.262 -14.100 1.00 31.01 N ATOM 228 CA GLN A 15 14.070 0.998 -15.533 1.00 55.32 C ATOM 229 C GLN A 15 13.233 2.017 -16.300 1.00 60.04 C ATOM 230 O GLN A 15 12.491 1.663 -17.215 1.00 72.24 O ATOM 231 CB GLN A 15 13.569 -0.417 -15.829 1.00 10.42 C ATOM 232 CG GLN A 15 14.483 -1.509 -15.297 1.00 41.33 C ATOM 233 CD GLN A 15 13.834 -2.331 -14.201 1.00 60.05 C ATOM 234 OE1 GLN A 15 13.908 -3.560 -14.205 1.00 70.12 O ATOM 235 NE2 GLN A 15 13.193 -1.655 -13.255 1.00 31.51 N ATOM 0 H GLN A 15 13.085 1.377 -13.721 1.00 31.01 H new ATOM 0 HA GLN A 15 15.106 1.085 -15.861 1.00 55.32 H new ATOM 0 HB2 GLN A 15 12.577 -0.541 -15.394 1.00 10.42 H new ATOM 0 HB3 GLN A 15 13.462 -0.538 -16.907 1.00 10.42 H new ATOM 0 HG2 GLN A 15 14.772 -2.167 -16.117 1.00 41.33 H new ATOM 0 HG3 GLN A 15 15.398 -1.057 -14.914 1.00 41.33 H new ATOM 0 HE21 GLN A 15 13.157 -0.636 -13.292 1.00 31.51 H new ATOM 0 HE22 GLN A 15 12.737 -2.154 -12.492 1.00 31.51 H new ATOM 244 N GLY A 16 13.358 3.285 -15.920 1.00 42.04 N ATOM 245 CA GLY A 16 12.606 4.335 -16.582 1.00 1.34 C ATOM 246 C GLY A 16 13.161 5.716 -16.292 1.00 61.14 C ATOM 247 O GLY A 16 13.142 6.594 -17.156 1.00 2.32 O ATOM 0 H GLY A 16 13.966 3.604 -15.166 1.00 42.04 H new ATOM 0 HA2 GLY A 16 12.615 4.161 -17.658 1.00 1.34 H new ATOM 0 HA3 GLY A 16 11.565 4.290 -16.261 1.00 1.34 H new ATOM 270 N LEU A 18 16.188 6.255 -15.727 1.00 44.41 N ATOM 271 CA LEU A 18 17.568 6.242 -16.200 1.00 24.12 C ATOM 272 C LEU A 18 17.755 5.208 -17.305 1.00 63.42 C ATOM 273 O LEU A 18 18.862 4.716 -17.528 1.00 74.42 O ATOM 274 CB LEU A 18 18.522 5.945 -15.041 1.00 62.04 C ATOM 275 CG LEU A 18 17.926 5.178 -13.861 1.00 32.13 C ATOM 276 CD1 LEU A 18 17.466 3.796 -14.299 1.00 50.33 C ATOM 277 CD2 LEU A 18 18.937 5.071 -12.729 1.00 21.04 C ATOM 0 HA LEU A 18 17.796 7.227 -16.607 1.00 24.12 H new ATOM 0 HB2 LEU A 18 19.367 5.376 -15.429 1.00 62.04 H new ATOM 0 HB3 LEU A 18 18.918 6.891 -14.671 1.00 62.04 H new ATOM 0 HG LEU A 18 17.059 5.728 -13.496 1.00 32.13 H new ATOM 0 HD11 LEU A 18 17.045 3.265 -13.445 1.00 50.33 H new ATOM 0 HD12 LEU A 18 16.707 3.894 -15.076 1.00 50.33 H new ATOM 0 HD13 LEU A 18 18.316 3.237 -14.690 1.00 50.33 H new ATOM 0 HD21 LEU A 18 18.495 4.522 -11.897 1.00 21.04 H new ATOM 0 HD22 LEU A 18 19.824 4.544 -13.082 1.00 21.04 H new ATOM 0 HD23 LEU A 18 19.217 6.070 -12.396 1.00 21.04 H new ATOM 289 N ASP A 19 16.667 4.884 -17.995 1.00 43.15 N ATOM 290 CA ASP A 19 16.712 3.911 -19.081 1.00 13.30 C ATOM 291 C ASP A 19 17.214 4.557 -20.369 1.00 20.42 C ATOM 292 O ASP A 19 17.004 5.743 -20.620 1.00 44.51 O ATOM 293 CB ASP A 19 15.326 3.304 -19.307 1.00 23.10 C ATOM 294 CG ASP A 19 15.200 1.915 -18.714 1.00 35.45 C ATOM 295 OD1 ASP A 19 14.249 1.194 -19.086 1.00 3.41 O ATOM 296 OD2 ASP A 19 16.051 1.547 -17.877 1.00 51.05 O1- ATOM 0 H ASP A 19 15.743 5.281 -17.822 1.00 43.15 H new ATOM 0 HA ASP A 19 17.406 3.119 -18.799 1.00 13.30 H new ATOM 0 HB2 ASP A 19 14.571 3.954 -18.865 1.00 23.10 H new ATOM 0 HB3 ASP A 19 15.122 3.259 -20.377 1.00 23.10 H new ATOM 301 N PRO A 20 17.894 3.758 -21.205 1.00 4.32 N ATOM 302 CA PRO A 20 18.441 4.230 -22.480 1.00 44.23 C ATOM 303 C PRO A 20 17.351 4.534 -23.502 1.00 12.33 C ATOM 304 O PRO A 20 17.628 5.054 -24.582 1.00 71.22 O ATOM 305 CB PRO A 20 19.304 3.057 -22.952 1.00 72.12 C ATOM 306 CG PRO A 20 18.706 1.860 -22.297 1.00 24.13 C ATOM 307 CD PRO A 20 18.182 2.333 -20.969 1.00 54.34 C ATOM 0 HA PRO A 20 18.992 5.164 -22.366 1.00 44.23 H new ATOM 0 HB2 PRO A 20 19.287 2.964 -24.038 1.00 72.12 H new ATOM 0 HB3 PRO A 20 20.346 3.189 -22.660 1.00 72.12 H new ATOM 0 HG2 PRO A 20 17.905 1.441 -22.906 1.00 24.13 H new ATOM 0 HG3 PRO A 20 19.450 1.074 -22.166 1.00 24.13 H new ATOM 0 HD2 PRO A 20 17.287 1.786 -20.672 1.00 54.34 H new ATOM 0 HD3 PRO A 20 18.917 2.197 -20.175 1.00 54.34 H new ATOM 315 N GLU A 21 16.111 4.207 -23.152 1.00 13.43 N ATOM 316 CA GLU A 21 14.979 4.448 -24.039 1.00 72.51 C ATOM 317 C GLU A 21 13.903 5.272 -23.338 1.00 32.43 C ATOM 318 O GLU A 21 13.112 5.958 -23.984 1.00 53.13 O ATOM 319 CB GLU A 21 14.388 3.120 -24.519 1.00 40.21 C ATOM 320 CG GLU A 21 14.234 2.088 -23.415 1.00 61.30 C ATOM 321 CD GLU A 21 13.712 0.759 -23.927 1.00 52.41 C ATOM 322 OE1 GLU A 21 14.540 -0.117 -24.254 1.00 52.41 O ATOM 323 OE2 GLU A 21 12.476 0.596 -24.001 1.00 62.12 O1- ATOM 0 H GLU A 21 15.865 3.775 -22.261 1.00 13.43 H new ATOM 0 HA GLU A 21 15.339 5.011 -24.900 1.00 72.51 H new ATOM 0 HB2 GLU A 21 13.413 3.307 -24.968 1.00 40.21 H new ATOM 0 HB3 GLU A 21 15.026 2.710 -25.302 1.00 40.21 H new ATOM 0 HG2 GLU A 21 15.198 1.933 -22.931 1.00 61.30 H new ATOM 0 HG3 GLU A 21 13.554 2.473 -22.655 1.00 61.30 H new ATOM 330 N SER A 22 13.880 5.197 -22.011 1.00 0.42 N ATOM 331 CA SER A 22 12.899 5.932 -21.221 1.00 11.11 C ATOM 332 C SER A 22 13.488 7.241 -20.704 1.00 21.04 C ATOM 333 O SER A 22 12.841 8.287 -20.751 1.00 25.11 O ATOM 334 CB SER A 22 12.415 5.078 -20.047 1.00 42.41 C ATOM 335 OG SER A 22 11.043 4.752 -20.185 1.00 0.40 O ATOM 0 H SER A 22 14.529 4.635 -21.461 1.00 0.42 H new ATOM 0 HA SER A 22 12.051 6.165 -21.865 1.00 11.11 H new ATOM 0 HB2 SER A 22 13.005 4.163 -19.991 1.00 42.41 H new ATOM 0 HB3 SER A 22 12.572 5.617 -19.112 1.00 42.41 H new ATOM 0 HG SER A 22 10.759 4.205 -19.423 1.00 0.40 H new ATOM 341 N ALA A 23 14.720 7.174 -20.210 1.00 21.42 N ATOM 342 CA ALA A 23 15.398 8.352 -19.684 1.00 51.13 C ATOM 343 C ALA A 23 16.034 9.165 -20.806 1.00 44.33 C ATOM 344 O ALA A 23 16.181 10.383 -20.698 1.00 2.21 O ATOM 345 CB ALA A 23 16.450 7.945 -18.663 1.00 74.41 C ATOM 0 H ALA A 23 15.269 6.316 -20.163 1.00 21.42 H new ATOM 0 HA ALA A 23 14.654 8.979 -19.192 1.00 51.13 H new ATOM 0 HB1 ALA A 23 16.948 8.835 -18.279 1.00 74.41 H new ATOM 0 HB2 ALA A 23 15.972 7.413 -17.840 1.00 74.41 H new ATOM 0 HB3 ALA A 23 17.185 7.294 -19.137 1.00 74.41 H new ATOM 351 N HIS A 24 16.412 8.484 -21.884 1.00 13.41 N ATOM 352 CA HIS A 24 17.034 9.144 -23.026 1.00 52.32 C ATOM 353 C HIS A 24 16.013 9.979 -23.793 1.00 40.44 C ATOM 354 O HIS A 24 16.315 11.083 -24.247 1.00 10.30 O ATOM 355 CB HIS A 24 17.667 8.110 -23.957 1.00 72.22 C ATOM 356 CG HIS A 24 17.411 8.374 -25.409 1.00 13.31 C ATOM 357 ND1 HIS A 24 18.306 9.035 -26.223 1.00 65.31 N ATOM 358 CD2 HIS A 24 16.352 8.062 -26.193 1.00 22.45 C ATOM 359 CE1 HIS A 24 17.809 9.118 -27.444 1.00 43.42 C ATOM 360 NE2 HIS A 24 16.624 8.535 -27.452 1.00 63.05 N ATOM 0 H HIS A 24 16.298 7.476 -21.990 1.00 13.41 H new ATOM 0 HA HIS A 24 17.812 9.808 -22.651 1.00 52.32 H new ATOM 0 HB2 HIS A 24 18.743 8.089 -23.784 1.00 72.22 H new ATOM 0 HB3 HIS A 24 17.284 7.122 -23.703 1.00 72.22 H new ATOM 0 HD2 HIS A 24 15.459 7.538 -25.885 1.00 22.45 H new ATOM 0 HE1 HIS A 24 18.290 9.583 -28.292 1.00 43.42 H new ATOM 0 HE2 HIS A 24 16.011 8.450 -28.262 1.00 63.05 H new ATOM 368 N ARG A 25 14.805 9.444 -23.935 1.00 53.52 N ATOM 369 CA ARG A 25 13.741 10.139 -24.649 1.00 55.44 C ATOM 370 C ARG A 25 13.261 11.355 -23.862 1.00 4.40 C ATOM 371 O ARG A 25 12.990 12.412 -24.435 1.00 20.25 O ATOM 372 CB ARG A 25 12.568 9.192 -24.909 1.00 31.25 C ATOM 373 CG ARG A 25 11.976 8.595 -23.642 1.00 54.22 C ATOM 374 CD ARG A 25 10.808 7.673 -23.954 1.00 73.34 C ATOM 375 NE ARG A 25 9.529 8.378 -23.922 1.00 23.01 N ATOM 376 CZ ARG A 25 8.351 7.766 -23.961 1.00 20.33 C ATOM 377 NH1 ARG A 25 8.289 6.443 -24.033 1.00 4.34 N1+ ATOM 378 NH2 ARG A 25 7.231 8.477 -23.927 1.00 62.31 N ATOM 0 H ARG A 25 14.539 8.532 -23.565 1.00 53.52 H new ATOM 0 HA ARG A 25 14.142 10.480 -25.603 1.00 55.44 H new ATOM 0 HB2 ARG A 25 11.788 9.732 -25.445 1.00 31.25 H new ATOM 0 HB3 ARG A 25 12.902 8.384 -25.560 1.00 31.25 H new ATOM 0 HG2 ARG A 25 12.746 8.040 -23.106 1.00 54.22 H new ATOM 0 HG3 ARG A 25 11.643 9.396 -22.982 1.00 54.22 H new ATOM 0 HD2 ARG A 25 10.951 7.227 -24.938 1.00 73.34 H new ATOM 0 HD3 ARG A 25 10.789 6.855 -23.233 1.00 73.34 H new ATOM 0 HE ARG A 25 9.541 9.396 -23.867 1.00 23.01 H new ATOM 0 HH11 ARG A 25 9.148 5.893 -24.059 1.00 4.34 H new ATOM 0 HH12 ARG A 25 7.383 5.976 -24.063 1.00 4.34 H new ATOM 0 HH21 ARG A 25 7.274 9.495 -23.871 1.00 62.31 H new ATOM 0 HH22 ARG A 25 6.327 8.006 -23.957 1.00 62.31 H new ATOM 392 N LEU A 26 13.159 11.199 -22.547 1.00 10.22 N ATOM 393 CA LEU A 26 12.713 12.284 -21.680 1.00 11.32 C ATOM 394 C LEU A 26 13.836 13.289 -21.443 1.00 51.14 C ATOM 395 O LEU A 26 13.595 14.411 -20.999 1.00 20.14 O ATOM 396 CB LEU A 26 12.222 11.726 -20.343 1.00 4.44 C ATOM 397 CG LEU A 26 10.803 12.119 -19.932 1.00 33.50 C ATOM 398 CD1 LEU A 26 10.349 11.300 -18.733 1.00 55.23 C ATOM 399 CD2 LEU A 26 10.729 13.607 -19.623 1.00 73.30 C ATOM 0 H LEU A 26 13.379 10.332 -22.058 1.00 10.22 H new ATOM 0 HA LEU A 26 11.890 12.798 -22.177 1.00 11.32 H new ATOM 0 HB2 LEU A 26 12.279 10.638 -20.383 1.00 4.44 H new ATOM 0 HB3 LEU A 26 12.909 12.052 -19.562 1.00 4.44 H new ATOM 0 HG LEU A 26 10.133 11.908 -20.765 1.00 33.50 H new ATOM 0 HD11 LEU A 26 9.337 11.593 -18.454 1.00 55.23 H new ATOM 0 HD12 LEU A 26 10.362 10.241 -18.990 1.00 55.23 H new ATOM 0 HD13 LEU A 26 11.022 11.478 -17.895 1.00 55.23 H new ATOM 0 HD21 LEU A 26 9.711 13.868 -19.332 1.00 73.30 H new ATOM 0 HD22 LEU A 26 11.412 13.843 -18.807 1.00 73.30 H new ATOM 0 HD23 LEU A 26 11.011 14.177 -20.508 1.00 73.30 H new ATOM 411 N ALA A 27 15.063 12.879 -21.746 1.00 63.00 N ATOM 412 CA ALA A 27 16.223 13.744 -21.570 1.00 50.42 C ATOM 413 C ALA A 27 16.526 14.522 -22.846 1.00 41.14 C ATOM 414 O ALA A 27 16.654 15.746 -22.824 1.00 1.32 O ATOM 415 CB ALA A 27 17.434 12.925 -21.149 1.00 11.10 C ATOM 0 H ALA A 27 15.280 11.953 -22.115 1.00 63.00 H new ATOM 0 HA ALA A 27 15.993 14.462 -20.783 1.00 50.42 H new ATOM 0 HB1 ALA A 27 18.293 13.584 -21.021 1.00 11.10 H new ATOM 0 HB2 ALA A 27 17.222 12.419 -20.207 1.00 11.10 H new ATOM 0 HB3 ALA A 27 17.657 12.184 -21.917 1.00 11.10 H new ATOM 421 N VAL A 28 16.641 13.803 -23.959 1.00 14.41 N ATOM 422 CA VAL A 28 16.930 14.426 -25.245 1.00 1.30 C ATOM 423 C VAL A 28 15.980 15.587 -25.520 1.00 24.23 C ATOM 424 O VAL A 28 16.341 16.551 -26.195 1.00 61.33 O ATOM 425 CB VAL A 28 16.827 13.409 -26.397 1.00 41.10 C ATOM 426 CG1 VAL A 28 17.910 12.348 -26.271 1.00 51.34 C ATOM 427 CG2 VAL A 28 15.446 12.772 -26.423 1.00 52.40 C ATOM 0 H VAL A 28 16.538 12.789 -23.995 1.00 14.41 H new ATOM 0 HA VAL A 28 17.952 14.802 -25.192 1.00 1.30 H new ATOM 0 HB VAL A 28 16.977 13.937 -27.339 1.00 41.10 H new ATOM 0 HG11 VAL A 28 17.821 11.638 -27.093 1.00 51.34 H new ATOM 0 HG12 VAL A 28 18.890 12.823 -26.306 1.00 51.34 H new ATOM 0 HG13 VAL A 28 17.795 11.822 -25.324 1.00 51.34 H new ATOM 0 HG21 VAL A 28 15.391 12.056 -27.243 1.00 52.40 H new ATOM 0 HG22 VAL A 28 15.265 12.257 -25.479 1.00 52.40 H new ATOM 0 HG23 VAL A 28 14.691 13.545 -26.565 1.00 52.40 H new ATOM 437 N ARG A 29 14.765 15.488 -24.991 1.00 61.52 N ATOM 438 CA ARG A 29 13.762 16.528 -25.181 1.00 41.41 C ATOM 439 C ARG A 29 14.105 17.770 -24.362 1.00 72.44 C ATOM 440 O ARG A 29 13.895 18.898 -24.809 1.00 22.25 O ATOM 441 CB ARG A 29 12.378 16.010 -24.787 1.00 12.44 C ATOM 442 CG ARG A 29 12.332 15.390 -23.400 1.00 10.34 C ATOM 443 CD ARG A 29 10.909 15.043 -22.991 1.00 51.23 C ATOM 444 NE ARG A 29 10.071 16.232 -22.862 1.00 1.51 N ATOM 445 CZ ARG A 29 8.875 16.230 -22.284 1.00 22.44 C ATOM 446 NH1 ARG A 29 8.380 15.106 -21.784 1.00 14.03 N1+ ATOM 447 NH2 ARG A 29 8.173 17.352 -22.204 1.00 53.41 N ATOM 0 H ARG A 29 14.452 14.698 -24.427 1.00 61.52 H new ATOM 0 HA ARG A 29 13.753 16.801 -26.236 1.00 41.41 H new ATOM 0 HB2 ARG A 29 11.665 16.833 -24.832 1.00 12.44 H new ATOM 0 HB3 ARG A 29 12.055 15.269 -25.518 1.00 12.44 H new ATOM 0 HG2 ARG A 29 12.946 14.490 -23.382 1.00 10.34 H new ATOM 0 HG3 ARG A 29 12.761 16.083 -22.676 1.00 10.34 H new ATOM 0 HD2 ARG A 29 10.473 14.371 -23.730 1.00 51.23 H new ATOM 0 HD3 ARG A 29 10.925 14.506 -22.042 1.00 51.23 H new ATOM 0 HE ARG A 29 10.424 17.113 -23.236 1.00 1.51 H new ATOM 0 HH11 ARG A 29 8.918 14.241 -21.843 1.00 14.03 H new ATOM 0 HH12 ARG A 29 7.461 15.106 -21.340 1.00 14.03 H new ATOM 0 HH21 ARG A 29 8.551 18.219 -22.587 1.00 53.41 H new ATOM 0 HH22 ARG A 29 7.255 17.349 -21.760 1.00 53.41 H new ATOM 461 N PHE A 30 14.632 17.553 -23.162 1.00 44.21 N ATOM 462 CA PHE A 30 15.003 18.654 -22.280 1.00 63.13 C ATOM 463 C PHE A 30 16.384 19.196 -22.638 1.00 22.31 C ATOM 464 O PHE A 30 16.740 20.315 -22.268 1.00 41.23 O ATOM 465 CB PHE A 30 14.985 18.194 -20.821 1.00 5.41 C ATOM 466 CG PHE A 30 13.641 17.706 -20.362 1.00 40.35 C ATOM 467 CD1 PHE A 30 12.478 18.211 -20.922 1.00 63.00 C ATOM 468 CD2 PHE A 30 13.540 16.743 -19.372 1.00 10.15 C ATOM 469 CE1 PHE A 30 11.239 17.764 -20.503 1.00 25.33 C ATOM 470 CE2 PHE A 30 12.304 16.292 -18.949 1.00 21.24 C ATOM 471 CZ PHE A 30 11.152 16.804 -19.514 1.00 24.41 C ATOM 0 H PHE A 30 14.812 16.625 -22.778 1.00 44.21 H new ATOM 0 HA PHE A 30 14.274 19.454 -22.411 1.00 63.13 H new ATOM 0 HB2 PHE A 30 15.716 17.396 -20.691 1.00 5.41 H new ATOM 0 HB3 PHE A 30 15.299 19.021 -20.184 1.00 5.41 H new ATOM 0 HD1 PHE A 30 12.541 18.963 -21.695 1.00 63.00 H new ATOM 0 HD2 PHE A 30 14.437 16.340 -18.926 1.00 10.15 H new ATOM 0 HE1 PHE A 30 10.340 18.165 -20.948 1.00 25.33 H new ATOM 0 HE2 PHE A 30 12.239 15.540 -18.177 1.00 21.24 H new ATOM 0 HZ PHE A 30 10.185 16.454 -19.183 1.00 24.41 H new