USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=4 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 Set 1.1: A 9 HIS : no HD1:sc= -0.0315 X(o=-0.031,f=-0.16) USER MOD Set 1.2: A 13 THR OG1 : rot 143:sc= 0 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 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN :FLIP amide:sc= -0.276 F(o=-2.2,f=-0.28) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -0.121 X(o=-0.12,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.197 -0.275 0.012 1.00 23.21 N ATOM 2 CA GLY A 1 1.981 -0.175 -1.205 1.00 61.21 C ATOM 3 C GLY A 1 2.688 -1.472 -1.547 1.00 43.54 C ATOM 4 O GLY A 1 3.633 -1.870 -0.866 1.00 42.31 O ATOM 0 H1 GLY A 1 0.734 0.636 0.202 1.00 23.21 H new ATOM 0 H2 GLY A 1 0.474 -1.014 -0.101 1.00 23.21 H new ATOM 0 H3 GLY A 1 1.821 -0.519 0.808 1.00 23.21 H new ATOM 0 HA2 GLY A 1 1.329 0.109 -2.031 1.00 61.21 H new ATOM 0 HA3 GLY A 1 2.719 0.619 -1.094 1.00 61.21 H new ATOM 10 N ASP A 2 2.230 -2.132 -2.605 1.00 34.45 N ATOM 11 CA ASP A 2 2.825 -3.392 -3.036 1.00 51.34 C ATOM 12 C ASP A 2 2.915 -3.456 -4.558 1.00 24.42 C ATOM 13 O ASP A 2 4.005 -3.395 -5.127 1.00 14.01 O ATOM 14 CB ASP A 2 2.008 -4.573 -2.511 1.00 20.20 C ATOM 15 CG ASP A 2 2.650 -5.909 -2.831 1.00 52.23 C ATOM 16 OD1 ASP A 2 2.993 -6.645 -1.883 1.00 21.33 O ATOM 17 OD2 ASP A 2 2.808 -6.218 -4.031 1.00 21.14 O1- ATOM 0 H ASP A 2 1.449 -1.816 -3.180 1.00 34.45 H new ATOM 0 HA ASP A 2 3.834 -3.449 -2.627 1.00 51.34 H new ATOM 0 HB2 ASP A 2 1.891 -4.479 -1.431 1.00 20.20 H new ATOM 0 HB3 ASP A 2 1.008 -4.541 -2.944 1.00 20.20 H new ATOM 22 N GLU A 3 1.763 -3.582 -5.209 1.00 45.04 N ATOM 23 CA GLU A 3 1.714 -3.657 -6.665 1.00 22.42 C ATOM 24 C GLU A 3 1.922 -2.280 -7.288 1.00 72.24 C ATOM 25 O GLU A 3 2.329 -2.166 -8.445 1.00 11.45 O ATOM 26 CB GLU A 3 0.375 -4.240 -7.122 1.00 64.04 C ATOM 27 CG GLU A 3 0.053 -5.588 -6.500 1.00 4.05 C ATOM 28 CD GLU A 3 -1.363 -6.042 -6.792 1.00 74.42 C ATOM 29 OE1 GLU A 3 -1.615 -6.505 -7.925 1.00 33.04 O ATOM 30 OE2 GLU A 3 -2.220 -5.935 -5.890 1.00 23.42 O1- ATOM 0 H GLU A 3 0.852 -3.634 -4.752 1.00 45.04 H new ATOM 0 HA GLU A 3 2.520 -4.312 -6.998 1.00 22.42 H new ATOM 0 HB2 GLU A 3 -0.421 -3.537 -6.876 1.00 64.04 H new ATOM 0 HB3 GLU A 3 0.385 -4.343 -8.207 1.00 64.04 H new ATOM 0 HG2 GLU A 3 0.754 -6.334 -6.875 1.00 4.05 H new ATOM 0 HG3 GLU A 3 0.197 -5.530 -5.421 1.00 4.05 H new ATOM 37 N ARG A 4 1.638 -1.238 -6.514 1.00 43.12 N ATOM 38 CA ARG A 4 1.793 0.132 -6.990 1.00 21.43 C ATOM 39 C ARG A 4 3.047 0.772 -6.403 1.00 4.41 C ATOM 40 O ARG A 4 3.345 1.937 -6.669 1.00 15.34 O ATOM 41 CB ARG A 4 0.563 0.964 -6.623 1.00 31.43 C ATOM 42 CG ARG A 4 -0.515 0.963 -7.695 1.00 3.14 C ATOM 43 CD ARG A 4 -1.274 -0.354 -7.721 1.00 64.40 C ATOM 44 NE ARG A 4 -0.923 -1.165 -8.884 1.00 41.12 N ATOM 45 CZ ARG A 4 -1.307 -0.878 -10.123 1.00 13.31 C ATOM 46 NH1 ARG A 4 -2.051 0.195 -10.358 1.00 65.21 N1+ ATOM 47 NH2 ARG A 4 -0.948 -1.664 -11.130 1.00 1.05 N ATOM 0 H ARG A 4 1.299 -1.316 -5.555 1.00 43.12 H new ATOM 0 HA ARG A 4 1.894 0.104 -8.075 1.00 21.43 H new ATOM 0 HB2 ARG A 4 0.140 0.582 -5.694 1.00 31.43 H new ATOM 0 HB3 ARG A 4 0.873 1.991 -6.433 1.00 31.43 H new ATOM 0 HG2 ARG A 4 -1.211 1.782 -7.513 1.00 3.14 H new ATOM 0 HG3 ARG A 4 -0.061 1.142 -8.670 1.00 3.14 H new ATOM 0 HD2 ARG A 4 -1.060 -0.914 -6.811 1.00 64.40 H new ATOM 0 HD3 ARG A 4 -2.346 -0.155 -7.728 1.00 64.40 H new ATOM 0 HE ARG A 4 -0.352 -1.997 -8.737 1.00 41.12 H new ATOM 0 HH11 ARG A 4 -2.329 0.802 -9.587 1.00 65.21 H new ATOM 0 HH12 ARG A 4 -2.345 0.413 -11.310 1.00 65.21 H new ATOM 0 HH21 ARG A 4 -0.376 -2.490 -10.953 1.00 1.05 H new ATOM 0 HH22 ARG A 4 -1.244 -1.442 -12.081 1.00 1.05 H new ATOM 61 N PHE A 5 3.779 0.004 -5.603 1.00 64.12 N ATOM 62 CA PHE A 5 5.001 0.496 -4.978 1.00 2.42 C ATOM 63 C PHE A 5 6.209 -0.324 -5.422 1.00 75.20 C ATOM 64 O PHE A 5 7.340 0.161 -5.414 1.00 11.32 O ATOM 65 CB PHE A 5 4.873 0.452 -3.454 1.00 30.02 C ATOM 66 CG PHE A 5 4.262 1.693 -2.867 1.00 65.41 C ATOM 67 CD1 PHE A 5 3.030 2.148 -3.306 1.00 51.30 C ATOM 68 CD2 PHE A 5 4.922 2.403 -1.877 1.00 54.41 C ATOM 69 CE1 PHE A 5 2.465 3.289 -2.768 1.00 41.41 C ATOM 70 CE2 PHE A 5 4.362 3.545 -1.335 1.00 74.21 C ATOM 71 CZ PHE A 5 3.132 3.989 -1.782 1.00 5.10 C ATOM 0 H PHE A 5 3.547 -0.962 -5.372 1.00 64.12 H new ATOM 0 HA PHE A 5 5.150 1.529 -5.294 1.00 2.42 H new ATOM 0 HB2 PHE A 5 4.267 -0.409 -3.173 1.00 30.02 H new ATOM 0 HB3 PHE A 5 5.861 0.302 -3.019 1.00 30.02 H new ATOM 0 HD1 PHE A 5 2.505 1.605 -4.078 1.00 51.30 H new ATOM 0 HD2 PHE A 5 5.884 2.061 -1.525 1.00 54.41 H new ATOM 0 HE1 PHE A 5 1.503 3.633 -3.118 1.00 41.41 H new ATOM 0 HE2 PHE A 5 4.885 4.090 -0.563 1.00 74.21 H new ATOM 0 HZ PHE A 5 2.693 4.882 -1.361 1.00 5.10 H new ATOM 81 N TYR A 6 5.959 -1.570 -5.809 1.00 21.34 N ATOM 82 CA TYR A 6 7.025 -2.461 -6.253 1.00 1.44 C ATOM 83 C TYR A 6 7.104 -2.499 -7.776 1.00 35.43 C ATOM 84 O TYR A 6 8.113 -2.911 -8.346 1.00 44.21 O ATOM 85 CB TYR A 6 6.800 -3.872 -5.706 1.00 43.43 C ATOM 86 CG TYR A 6 6.699 -3.928 -4.199 1.00 31.22 C ATOM 87 CD1 TYR A 6 7.345 -2.989 -3.404 1.00 33.11 C ATOM 88 CD2 TYR A 6 5.958 -4.921 -3.569 1.00 44.13 C ATOM 89 CE1 TYR A 6 7.256 -3.037 -2.026 1.00 75.11 C ATOM 90 CE2 TYR A 6 5.862 -4.976 -2.192 1.00 44.23 C ATOM 91 CZ TYR A 6 6.513 -4.032 -1.425 1.00 51.01 C ATOM 92 OH TYR A 6 6.421 -4.084 -0.053 1.00 71.11 O ATOM 0 H TYR A 6 5.028 -1.986 -5.824 1.00 21.34 H new ATOM 0 HA TYR A 6 7.970 -2.076 -5.868 1.00 1.44 H new ATOM 0 HB2 TYR A 6 5.886 -4.279 -6.138 1.00 43.43 H new ATOM 0 HB3 TYR A 6 7.619 -4.513 -6.031 1.00 43.43 H new ATOM 0 HD1 TYR A 6 7.927 -2.208 -3.871 1.00 33.11 H new ATOM 0 HD2 TYR A 6 5.448 -5.662 -4.166 1.00 44.13 H new ATOM 0 HE1 TYR A 6 7.765 -2.300 -1.423 1.00 75.11 H new ATOM 0 HE2 TYR A 6 5.281 -5.753 -1.719 1.00 44.23 H new ATOM 0 HH TYR A 6 5.860 -4.844 0.209 1.00 71.11 H new ATOM 102 N ALA A 7 6.029 -2.067 -8.428 1.00 45.11 N ATOM 103 CA ALA A 7 5.976 -2.049 -9.885 1.00 20.44 C ATOM 104 C ALA A 7 5.807 -0.628 -10.411 1.00 21.13 C ATOM 105 O ALA A 7 6.165 -0.332 -11.550 1.00 74.44 O ATOM 106 CB ALA A 7 4.844 -2.936 -10.382 1.00 22.31 C ATOM 0 H ALA A 7 5.184 -1.725 -7.971 1.00 45.11 H new ATOM 0 HA ALA A 7 6.921 -2.438 -10.263 1.00 20.44 H new ATOM 0 HB1 ALA A 7 4.816 -2.914 -11.471 1.00 22.31 H new ATOM 0 HB2 ALA A 7 5.008 -3.959 -10.044 1.00 22.31 H new ATOM 0 HB3 ALA A 7 3.896 -2.572 -9.987 1.00 22.31 H new ATOM 112 N GLU A 8 5.260 0.247 -9.573 1.00 54.01 N ATOM 113 CA GLU A 8 5.041 1.637 -9.956 1.00 64.25 C ATOM 114 C GLU A 8 6.088 2.547 -9.320 1.00 54.51 C ATOM 115 O GLU A 8 6.192 3.726 -9.663 1.00 25.41 O ATOM 116 CB GLU A 8 3.638 2.088 -9.545 1.00 44.32 C ATOM 117 CG GLU A 8 2.840 2.706 -10.681 1.00 5.30 C ATOM 118 CD GLU A 8 1.783 3.676 -10.191 1.00 35.33 C ATOM 119 OE1 GLU A 8 0.582 3.391 -10.385 1.00 61.03 O ATOM 120 OE2 GLU A 8 2.154 4.718 -9.613 1.00 43.40 O1- ATOM 0 H GLU A 8 4.961 0.018 -8.625 1.00 54.01 H new ATOM 0 HA GLU A 8 5.133 1.708 -11.040 1.00 64.25 H new ATOM 0 HB2 GLU A 8 3.091 1.231 -9.152 1.00 44.32 H new ATOM 0 HB3 GLU A 8 3.721 2.812 -8.735 1.00 44.32 H new ATOM 0 HG2 GLU A 8 3.519 3.226 -11.357 1.00 5.30 H new ATOM 0 HG3 GLU A 8 2.362 1.914 -11.257 1.00 5.30 H new ATOM 127 N HIS A 9 6.860 1.993 -8.391 1.00 14.02 N ATOM 128 CA HIS A 9 7.898 2.755 -7.705 1.00 72.44 C ATOM 129 C HIS A 9 9.239 2.031 -7.778 1.00 2.44 C ATOM 130 O HIS A 9 10.176 2.366 -7.052 1.00 25.55 O ATOM 131 CB HIS A 9 7.509 2.988 -6.245 1.00 72.32 C ATOM 132 CG HIS A 9 7.746 4.391 -5.779 1.00 24.02 C ATOM 133 ND1 HIS A 9 8.833 5.142 -6.174 1.00 62.34 N ATOM 134 CD2 HIS A 9 7.029 5.181 -4.946 1.00 75.42 C ATOM 135 CE1 HIS A 9 8.775 6.332 -5.604 1.00 34.20 C ATOM 136 NE2 HIS A 9 7.689 6.381 -4.854 1.00 15.31 N ATOM 0 H HIS A 9 6.787 1.019 -8.096 1.00 14.02 H new ATOM 0 HA HIS A 9 7.997 3.719 -8.204 1.00 72.44 H new ATOM 0 HB2 HIS A 9 6.455 2.744 -6.115 1.00 72.32 H new ATOM 0 HB3 HIS A 9 8.075 2.303 -5.613 1.00 72.32 H new ATOM 0 HD2 HIS A 9 6.109 4.916 -4.447 1.00 75.42 H new ATOM 0 HE1 HIS A 9 9.493 7.129 -5.730 1.00 34.20 H new ATOM 0 HE2 HIS A 9 7.389 7.181 -4.297 1.00 15.31 H new ATOM 144 N LEU A 10 9.324 1.039 -8.657 1.00 2.03 N ATOM 145 CA LEU A 10 10.551 0.267 -8.823 1.00 12.10 C ATOM 146 C LEU A 10 10.929 0.157 -10.296 1.00 45.25 C ATOM 147 O LEU A 10 12.095 0.307 -10.660 1.00 65.35 O ATOM 148 CB LEU A 10 10.383 -1.130 -8.222 1.00 42.42 C ATOM 149 CG LEU A 10 11.633 -1.742 -7.589 1.00 70.53 C ATOM 150 CD1 LEU A 10 11.250 -2.817 -6.583 1.00 52.33 C ATOM 151 CD2 LEU A 10 12.548 -2.316 -8.662 1.00 13.51 C ATOM 0 H LEU A 10 8.558 0.750 -9.266 1.00 2.03 H new ATOM 0 HA LEU A 10 11.353 0.787 -8.299 1.00 12.10 H new ATOM 0 HB2 LEU A 10 9.601 -1.086 -7.464 1.00 42.42 H new ATOM 0 HB3 LEU A 10 10.031 -1.801 -9.005 1.00 42.42 H new ATOM 0 HG LEU A 10 12.172 -0.955 -7.062 1.00 70.53 H new ATOM 0 HD11 LEU A 10 12.152 -3.241 -6.143 1.00 52.33 H new ATOM 0 HD12 LEU A 10 10.635 -2.378 -5.798 1.00 52.33 H new ATOM 0 HD13 LEU A 10 10.688 -3.603 -7.087 1.00 52.33 H new ATOM 0 HD21 LEU A 10 13.433 -2.747 -8.193 1.00 13.51 H new ATOM 0 HD22 LEU A 10 12.017 -3.090 -9.217 1.00 13.51 H new ATOM 0 HD23 LEU A 10 12.850 -1.522 -9.345 1.00 13.51 H new ATOM 163 N MET A 11 9.936 -0.103 -11.140 1.00 13.03 N ATOM 164 CA MET A 11 10.165 -0.230 -12.574 1.00 52.13 C ATOM 165 C MET A 11 10.532 1.118 -13.188 1.00 21.45 C ATOM 166 O MET A 11 11.609 1.295 -13.757 1.00 23.51 O ATOM 167 CB MET A 11 8.921 -0.795 -13.263 1.00 11.20 C ATOM 168 CG MET A 11 9.163 -2.124 -13.960 1.00 51.32 C ATOM 169 SD MET A 11 9.127 -3.522 -12.822 1.00 41.22 S ATOM 170 CE MET A 11 10.259 -4.648 -13.634 1.00 35.20 C ATOM 0 H MET A 11 8.965 -0.230 -10.855 1.00 13.03 H new ATOM 0 HA MET A 11 10.998 -0.917 -12.724 1.00 52.13 H new ATOM 0 HB2 MET A 11 8.131 -0.921 -12.522 1.00 11.20 H new ATOM 0 HB3 MET A 11 8.560 -0.071 -13.994 1.00 11.20 H new ATOM 0 HG2 MET A 11 8.406 -2.269 -14.731 1.00 51.32 H new ATOM 0 HG3 MET A 11 10.129 -2.095 -14.463 1.00 51.32 H new ATOM 0 HE1 MET A 11 10.343 -5.564 -13.049 1.00 35.20 H new ATOM 0 HE2 MET A 11 9.884 -4.886 -14.629 1.00 35.20 H new ATOM 0 HE3 MET A 11 11.240 -4.180 -13.718 1.00 35.20 H new ATOM 180 N PRO A 12 9.617 2.091 -13.070 1.00 41.34 N ATOM 181 CA PRO A 12 9.823 3.440 -13.607 1.00 70.21 C ATOM 182 C PRO A 12 10.888 4.214 -12.838 1.00 21.44 C ATOM 183 O PRO A 12 11.289 5.306 -13.240 1.00 1.43 O ATOM 184 CB PRO A 12 8.453 4.102 -13.437 1.00 45.12 C ATOM 185 CG PRO A 12 7.814 3.367 -12.310 1.00 5.11 C ATOM 186 CD PRO A 12 8.311 1.951 -12.404 1.00 63.04 C ATOM 0 HA PRO A 12 10.177 3.419 -14.638 1.00 70.21 H new ATOM 0 HB2 PRO A 12 8.552 5.164 -13.212 1.00 45.12 H new ATOM 0 HB3 PRO A 12 7.860 4.023 -14.348 1.00 45.12 H new ATOM 0 HG2 PRO A 12 8.083 3.812 -11.352 1.00 5.11 H new ATOM 0 HG3 PRO A 12 6.727 3.405 -12.386 1.00 5.11 H new ATOM 0 HD2 PRO A 12 8.409 1.493 -11.420 1.00 63.04 H new ATOM 0 HD3 PRO A 12 7.631 1.324 -12.981 1.00 63.04 H new ATOM 194 N THR A 13 11.344 3.640 -11.728 1.00 40.22 N ATOM 195 CA THR A 13 12.363 4.276 -10.902 1.00 54.12 C ATOM 196 C THR A 13 13.741 3.688 -11.179 1.00 63.33 C ATOM 197 O THR A 13 14.701 4.418 -11.430 1.00 13.41 O ATOM 198 CB THR A 13 12.044 4.125 -9.403 1.00 5.54 C ATOM 199 OG1 THR A 13 10.885 4.896 -9.068 1.00 1.31 O ATOM 200 CG2 THR A 13 13.222 4.576 -8.552 1.00 23.03 C ATOM 0 H THR A 13 11.023 2.736 -11.381 1.00 40.22 H new ATOM 0 HA THR A 13 12.365 5.335 -11.161 1.00 54.12 H new ATOM 0 HB THR A 13 11.850 3.072 -9.200 1.00 5.54 H new ATOM 0 HG1 THR A 13 10.349 4.410 -8.407 1.00 1.31 H new ATOM 0 HG21 THR A 13 12.974 4.460 -7.497 1.00 23.03 H new ATOM 0 HG22 THR A 13 14.095 3.968 -8.788 1.00 23.03 H new ATOM 0 HG23 THR A 13 13.442 5.623 -8.760 1.00 23.03 H new ATOM 208 N LEU A 14 13.834 2.363 -11.133 1.00 41.34 N ATOM 209 CA LEU A 14 15.096 1.676 -11.382 1.00 25.32 C ATOM 210 C LEU A 14 15.348 1.522 -12.878 1.00 75.14 C ATOM 211 O LEU A 14 16.490 1.385 -13.314 1.00 42.33 O ATOM 212 CB LEU A 14 15.092 0.301 -10.710 1.00 2.51 C ATOM 213 CG LEU A 14 16.407 -0.133 -10.062 1.00 3.22 C ATOM 214 CD1 LEU A 14 16.140 -0.982 -8.829 1.00 71.41 C ATOM 215 CD2 LEU A 14 17.268 -0.894 -11.060 1.00 11.22 C ATOM 0 H LEU A 14 13.051 1.744 -10.926 1.00 41.34 H new ATOM 0 HA LEU A 14 15.899 2.279 -10.958 1.00 25.32 H new ATOM 0 HB2 LEU A 14 14.314 0.294 -9.946 1.00 2.51 H new ATOM 0 HB3 LEU A 14 14.814 -0.444 -11.455 1.00 2.51 H new ATOM 0 HG LEU A 14 16.949 0.760 -9.752 1.00 3.22 H new ATOM 0 HD11 LEU A 14 17.088 -1.282 -8.381 1.00 71.41 H new ATOM 0 HD12 LEU A 14 15.564 -0.403 -8.107 1.00 71.41 H new ATOM 0 HD13 LEU A 14 15.577 -1.870 -9.114 1.00 71.41 H new ATOM 0 HD21 LEU A 14 18.200 -1.195 -10.581 1.00 11.22 H new ATOM 0 HD22 LEU A 14 16.733 -1.780 -11.401 1.00 11.22 H new ATOM 0 HD23 LEU A 14 17.489 -0.253 -11.913 1.00 11.22 H new ATOM 227 N GLN A 15 14.272 1.547 -13.659 1.00 42.22 N ATOM 228 CA GLN A 15 14.377 1.412 -15.107 1.00 50.33 C ATOM 229 C GLN A 15 13.541 2.474 -15.815 1.00 32.52 C ATOM 230 O GLN A 15 12.932 2.210 -16.851 1.00 65.21 O ATOM 231 CB GLN A 15 13.928 0.017 -15.544 1.00 72.15 C ATOM 232 CG GLN A 15 14.821 -1.099 -15.028 1.00 61.41 C ATOM 233 CD GLN A 15 14.099 -2.031 -14.074 1.00 42.51 C ATOM 234 OE1 GLN A 15 13.363 -1.456 -13.130 1.00 5.40 O flip ATOM 235 NE2 GLN A 15 14.202 -3.253 -14.184 1.00 75.52 N flip ATOM 0 H GLN A 15 13.319 1.659 -13.313 1.00 42.22 H new ATOM 0 HA GLN A 15 15.421 1.553 -15.385 1.00 50.33 H new ATOM 0 HB2 GLN A 15 12.909 -0.154 -15.195 1.00 72.15 H new ATOM 0 HB3 GLN A 15 13.903 -0.023 -16.633 1.00 72.15 H new ATOM 0 HG2 GLN A 15 15.202 -1.674 -15.872 1.00 61.41 H new ATOM 0 HG3 GLN A 15 15.683 -0.665 -14.522 1.00 61.41 H new ATOM 0 HE21 GLN A 15 14.779 -3.652 -14.925 1.00 75.52 H new ATOM 0 HE22 GLN A 15 13.710 -3.867 -13.534 1.00 75.52 H new ATOM 244 N GLY A 16 13.515 3.676 -15.247 1.00 20.41 N ATOM 245 CA GLY A 16 12.749 4.758 -15.836 1.00 34.01 C ATOM 246 C GLY A 16 13.351 6.119 -15.548 1.00 22.31 C ATOM 247 O GLY A 16 13.317 7.013 -16.394 1.00 54.11 O ATOM 0 H GLY A 16 14.011 3.919 -14.389 1.00 20.41 H new ATOM 0 HA2 GLY A 16 12.689 4.612 -16.914 1.00 34.01 H new ATOM 0 HA3 GLY A 16 11.729 4.727 -15.453 1.00 34.01 H new ATOM 270 N LEU A 18 16.345 6.676 -15.288 1.00 31.22 N ATOM 271 CA LEU A 18 17.629 6.722 -15.978 1.00 3.41 C ATOM 272 C LEU A 18 17.745 5.587 -16.990 1.00 41.32 C ATOM 273 O LEU A 18 18.824 5.030 -17.192 1.00 21.31 O ATOM 274 CB LEU A 18 18.776 6.640 -14.969 1.00 30.03 C ATOM 275 CG LEU A 18 18.497 5.833 -13.700 1.00 70.03 C ATOM 276 CD1 LEU A 18 18.201 4.382 -14.045 1.00 62.42 C ATOM 277 CD2 LEU A 18 19.673 5.926 -12.740 1.00 25.34 C ATOM 0 HA LEU A 18 17.691 7.669 -16.514 1.00 3.41 H new ATOM 0 HB2 LEU A 18 19.642 6.206 -15.468 1.00 30.03 H new ATOM 0 HB3 LEU A 18 19.050 7.654 -14.678 1.00 30.03 H new ATOM 0 HG LEU A 18 17.620 6.254 -13.210 1.00 70.03 H new ATOM 0 HD11 LEU A 18 18.005 3.823 -13.130 1.00 62.42 H new ATOM 0 HD12 LEU A 18 17.327 4.333 -14.694 1.00 62.42 H new ATOM 0 HD13 LEU A 18 19.059 3.948 -14.559 1.00 62.42 H new ATOM 0 HD21 LEU A 18 19.457 5.346 -11.843 1.00 25.34 H new ATOM 0 HD22 LEU A 18 20.568 5.531 -13.221 1.00 25.34 H new ATOM 0 HD23 LEU A 18 19.838 6.968 -12.467 1.00 25.34 H new ATOM 289 N ASP A 19 16.628 5.252 -17.625 1.00 73.14 N ATOM 290 CA ASP A 19 16.604 4.186 -18.620 1.00 42.04 C ATOM 291 C ASP A 19 16.926 4.731 -20.008 1.00 41.13 C ATOM 292 O ASP A 19 16.668 5.894 -20.321 1.00 33.41 O ATOM 293 CB ASP A 19 15.237 3.501 -18.632 1.00 70.45 C ATOM 294 CG ASP A 19 15.324 2.028 -18.281 1.00 42.41 C ATOM 295 OD1 ASP A 19 14.481 1.250 -18.773 1.00 72.42 O ATOM 296 OD2 ASP A 19 16.236 1.655 -17.515 1.00 25.12 O1- ATOM 0 H ASP A 19 15.727 5.703 -17.469 1.00 73.14 H new ATOM 0 HA ASP A 19 17.366 3.454 -18.351 1.00 42.04 H new ATOM 0 HB2 ASP A 19 14.577 4.002 -17.924 1.00 70.45 H new ATOM 0 HB3 ASP A 19 14.788 3.610 -19.619 1.00 70.45 H new ATOM 301 N PRO A 20 17.505 3.873 -20.862 1.00 11.33 N ATOM 302 CA PRO A 20 17.875 4.247 -22.230 1.00 23.40 C ATOM 303 C PRO A 20 16.657 4.464 -23.121 1.00 44.24 C ATOM 304 O PRO A 20 16.791 4.796 -24.299 1.00 13.33 O ATOM 305 CB PRO A 20 18.687 3.044 -22.718 1.00 44.42 C ATOM 306 CG PRO A 20 18.198 1.899 -21.900 1.00 51.45 C ATOM 307 CD PRO A 20 17.842 2.473 -20.557 1.00 32.43 C ATOM 0 HA PRO A 20 18.422 5.190 -22.262 1.00 23.40 H new ATOM 0 HB2 PRO A 20 18.530 2.866 -23.782 1.00 44.42 H new ATOM 0 HB3 PRO A 20 19.756 3.204 -22.576 1.00 44.42 H new ATOM 0 HG2 PRO A 20 17.332 1.428 -22.365 1.00 51.45 H new ATOM 0 HG3 PRO A 20 18.966 1.131 -21.805 1.00 51.45 H new ATOM 0 HD2 PRO A 20 17.001 1.947 -20.105 1.00 32.43 H new ATOM 0 HD3 PRO A 20 18.675 2.404 -19.857 1.00 32.43 H new ATOM 315 N GLU A 21 15.471 4.275 -22.552 1.00 3.24 N ATOM 316 CA GLU A 21 14.230 4.453 -23.296 1.00 61.50 C ATOM 317 C GLU A 21 13.317 5.457 -22.599 1.00 74.14 C ATOM 318 O GLU A 21 12.589 6.206 -23.251 1.00 11.22 O ATOM 319 CB GLU A 21 13.508 3.113 -23.453 1.00 34.21 C ATOM 320 CG GLU A 21 13.362 2.665 -24.898 1.00 0.34 C ATOM 321 CD GLU A 21 12.450 1.463 -25.047 1.00 23.12 C ATOM 322 OE1 GLU A 21 11.477 1.357 -24.271 1.00 51.44 O ATOM 323 OE2 GLU A 21 12.710 0.628 -25.938 1.00 31.30 O1- ATOM 0 H GLU A 21 15.343 3.999 -21.578 1.00 3.24 H new ATOM 0 HA GLU A 21 14.480 4.841 -24.283 1.00 61.50 H new ATOM 0 HB2 GLU A 21 14.053 2.349 -22.898 1.00 34.21 H new ATOM 0 HB3 GLU A 21 12.518 3.189 -23.003 1.00 34.21 H new ATOM 0 HG2 GLU A 21 12.969 3.490 -25.492 1.00 0.34 H new ATOM 0 HG3 GLU A 21 14.346 2.422 -25.300 1.00 0.34 H new ATOM 330 N SER A 22 13.360 5.465 -21.271 1.00 2.41 N ATOM 331 CA SER A 22 12.534 6.374 -20.485 1.00 34.33 C ATOM 332 C SER A 22 13.274 7.678 -20.206 1.00 52.43 C ATOM 333 O SER A 22 12.700 8.763 -20.302 1.00 30.21 O ATOM 334 CB SER A 22 12.126 5.714 -19.166 1.00 21.11 C ATOM 335 OG SER A 22 10.744 5.402 -19.157 1.00 52.24 O ATOM 0 H SER A 22 13.958 4.852 -20.717 1.00 2.41 H new ATOM 0 HA SER A 22 11.638 6.602 -21.062 1.00 34.33 H new ATOM 0 HB2 SER A 22 12.708 4.805 -19.016 1.00 21.11 H new ATOM 0 HB3 SER A 22 12.357 6.381 -18.335 1.00 21.11 H new ATOM 0 HG SER A 22 10.509 4.980 -18.304 1.00 52.24 H new ATOM 341 N ALA A 23 14.552 7.564 -19.861 1.00 41.12 N ATOM 342 CA ALA A 23 15.372 8.733 -19.569 1.00 41.45 C ATOM 343 C ALA A 23 15.899 9.368 -20.852 1.00 53.30 C ATOM 344 O ALA A 23 16.084 10.584 -20.924 1.00 64.42 O ATOM 345 CB ALA A 23 16.526 8.353 -18.654 1.00 3.42 C ATOM 0 H ALA A 23 15.042 6.673 -19.777 1.00 41.12 H new ATOM 0 HA ALA A 23 14.747 9.467 -19.061 1.00 41.45 H new ATOM 0 HB1 ALA A 23 17.130 9.236 -18.444 1.00 3.42 H new ATOM 0 HB2 ALA A 23 16.133 7.952 -17.720 1.00 3.42 H new ATOM 0 HB3 ALA A 23 17.143 7.598 -19.141 1.00 3.42 H new ATOM 351 N HIS A 24 16.138 8.539 -21.863 1.00 25.34 N ATOM 352 CA HIS A 24 16.645 9.020 -23.143 1.00 21.20 C ATOM 353 C HIS A 24 15.599 9.872 -23.855 1.00 42.14 C ATOM 354 O HIS A 24 15.930 10.868 -24.499 1.00 11.22 O ATOM 355 CB HIS A 24 17.050 7.842 -24.030 1.00 5.21 C ATOM 356 CG HIS A 24 16.654 8.009 -25.465 1.00 32.54 C ATOM 357 ND1 HIS A 24 17.468 8.601 -26.407 1.00 22.52 N ATOM 358 CD2 HIS A 24 15.522 7.655 -26.117 1.00 32.32 C ATOM 359 CE1 HIS A 24 16.853 8.605 -27.576 1.00 45.31 C ATOM 360 NE2 HIS A 24 15.671 8.037 -27.427 1.00 73.44 N ATOM 0 H HIS A 24 15.989 7.531 -21.821 1.00 25.34 H new ATOM 0 HA HIS A 24 17.522 9.638 -22.950 1.00 21.20 H new ATOM 0 HB2 HIS A 24 18.130 7.709 -23.973 1.00 5.21 H new ATOM 0 HB3 HIS A 24 16.596 6.931 -23.640 1.00 5.21 H new ATOM 0 HD2 HIS A 24 14.662 7.164 -25.687 1.00 32.32 H new ATOM 0 HE1 HIS A 24 17.250 9.005 -28.497 1.00 45.31 H new ATOM 0 HE2 HIS A 24 14.980 7.904 -28.166 1.00 73.44 H new ATOM 368 N ARG A 25 14.337 9.473 -23.736 1.00 40.44 N ATOM 369 CA ARG A 25 13.243 10.199 -24.371 1.00 5.41 C ATOM 370 C ARG A 25 12.949 11.498 -23.626 1.00 14.01 C ATOM 371 O ARG A 25 12.696 12.535 -24.240 1.00 40.34 O ATOM 372 CB ARG A 25 11.986 9.330 -24.419 1.00 71.31 C ATOM 373 CG ARG A 25 11.502 8.882 -23.050 1.00 24.45 C ATOM 374 CD ARG A 25 10.292 7.968 -23.158 1.00 33.23 C ATOM 375 NE ARG A 25 9.038 8.717 -23.151 1.00 1.12 N ATOM 376 CZ ARG A 25 7.841 8.146 -23.072 1.00 42.35 C ATOM 377 NH1 ARG A 25 7.736 6.827 -22.994 1.00 61.13 N1+ ATOM 378 NH2 ARG A 25 6.746 8.896 -23.072 1.00 22.33 N ATOM 0 H ARG A 25 14.047 8.651 -23.206 1.00 40.44 H new ATOM 0 HA ARG A 25 13.545 10.444 -25.389 1.00 5.41 H new ATOM 0 HB2 ARG A 25 11.189 9.886 -24.913 1.00 71.31 H new ATOM 0 HB3 ARG A 25 12.186 8.450 -25.030 1.00 71.31 H new ATOM 0 HG2 ARG A 25 12.307 8.362 -22.531 1.00 24.45 H new ATOM 0 HG3 ARG A 25 11.247 9.755 -22.449 1.00 24.45 H new ATOM 0 HD2 ARG A 25 10.360 7.383 -24.075 1.00 33.23 H new ATOM 0 HD3 ARG A 25 10.297 7.261 -22.328 1.00 33.23 H new ATOM 0 HE ARG A 25 9.084 9.734 -23.210 1.00 1.12 H new ATOM 0 HH11 ARG A 25 8.575 6.248 -22.995 1.00 61.13 H new ATOM 0 HH12 ARG A 25 6.816 6.391 -22.933 1.00 61.13 H new ATOM 0 HH21 ARG A 25 6.823 9.911 -23.133 1.00 22.33 H new ATOM 0 HH22 ARG A 25 5.827 8.457 -23.011 1.00 22.33 H new ATOM 392 N LEU A 26 12.982 11.434 -22.299 1.00 73.55 N ATOM 393 CA LEU A 26 12.719 12.604 -21.470 1.00 14.22 C ATOM 394 C LEU A 26 13.906 13.562 -21.487 1.00 74.11 C ATOM 395 O LEU A 26 13.765 14.746 -21.184 1.00 52.21 O ATOM 396 CB LEU A 26 12.414 12.177 -20.033 1.00 1.32 C ATOM 397 CG LEU A 26 11.163 12.789 -19.402 1.00 34.42 C ATOM 398 CD1 LEU A 26 10.859 12.125 -18.068 1.00 0.15 C ATOM 399 CD2 LEU A 26 11.333 14.291 -19.226 1.00 62.51 C ATOM 0 H LEU A 26 13.188 10.584 -21.775 1.00 73.55 H new ATOM 0 HA LEU A 26 11.852 13.122 -21.881 1.00 14.22 H new ATOM 0 HB2 LEU A 26 12.314 11.092 -20.011 1.00 1.32 H new ATOM 0 HB3 LEU A 26 13.272 12.430 -19.410 1.00 1.32 H new ATOM 0 HG LEU A 26 10.320 12.616 -20.072 1.00 34.42 H new ATOM 0 HD11 LEU A 26 9.965 12.573 -17.634 1.00 0.15 H new ATOM 0 HD12 LEU A 26 10.692 11.059 -18.222 1.00 0.15 H new ATOM 0 HD13 LEU A 26 11.702 12.266 -17.391 1.00 0.15 H new ATOM 0 HD21 LEU A 26 10.433 14.709 -18.776 1.00 62.51 H new ATOM 0 HD22 LEU A 26 12.187 14.487 -18.578 1.00 62.51 H new ATOM 0 HD23 LEU A 26 11.501 14.755 -20.198 1.00 62.51 H new ATOM 411 N ALA A 27 15.074 13.041 -21.846 1.00 24.11 N ATOM 412 CA ALA A 27 16.285 13.850 -21.907 1.00 1.31 C ATOM 413 C ALA A 27 16.491 14.425 -23.304 1.00 42.41 C ATOM 414 O ALA A 27 16.714 15.625 -23.466 1.00 5.21 O ATOM 415 CB ALA A 27 17.493 13.025 -21.490 1.00 64.23 C ATOM 0 H ALA A 27 15.208 12.062 -22.099 1.00 24.11 H new ATOM 0 HA ALA A 27 16.171 14.683 -21.213 1.00 1.31 H new ATOM 0 HB1 ALA A 27 18.390 13.642 -21.540 1.00 64.23 H new ATOM 0 HB2 ALA A 27 17.355 12.668 -20.469 1.00 64.23 H new ATOM 0 HB3 ALA A 27 17.601 12.173 -22.161 1.00 64.23 H new ATOM 421 N VAL A 28 16.416 13.562 -24.312 1.00 34.33 N ATOM 422 CA VAL A 28 16.595 13.984 -25.696 1.00 21.23 C ATOM 423 C VAL A 28 15.699 15.172 -26.029 1.00 23.45 C ATOM 424 O VAL A 28 16.065 16.033 -26.828 1.00 41.04 O ATOM 425 CB VAL A 28 16.292 12.836 -26.677 1.00 21.55 C ATOM 426 CG1 VAL A 28 14.816 12.472 -26.633 1.00 71.41 C ATOM 427 CG2 VAL A 28 16.715 13.215 -28.088 1.00 12.34 C ATOM 0 H VAL A 28 16.232 12.565 -24.196 1.00 34.33 H new ATOM 0 HA VAL A 28 17.639 14.278 -25.804 1.00 21.23 H new ATOM 0 HB VAL A 28 16.866 11.961 -26.374 1.00 21.55 H new ATOM 0 HG11 VAL A 28 14.621 11.659 -27.333 1.00 71.41 H new ATOM 0 HG12 VAL A 28 14.549 12.155 -25.625 1.00 71.41 H new ATOM 0 HG13 VAL A 28 14.219 13.341 -26.910 1.00 71.41 H new ATOM 0 HG21 VAL A 28 16.493 12.392 -28.768 1.00 12.34 H new ATOM 0 HG22 VAL A 28 16.170 14.104 -28.405 1.00 12.34 H new ATOM 0 HG23 VAL A 28 17.785 13.421 -28.104 1.00 12.34 H new ATOM 437 N ARG A 29 14.524 15.211 -25.409 1.00 41.32 N ATOM 438 CA ARG A 29 13.574 16.293 -25.641 1.00 64.22 C ATOM 439 C ARG A 29 14.097 17.607 -25.069 1.00 41.42 C ATOM 440 O ARG A 29 13.917 18.670 -25.664 1.00 4.31 O ATOM 441 CB ARG A 29 12.220 15.954 -25.015 1.00 4.32 C ATOM 442 CG ARG A 29 12.306 15.585 -23.543 1.00 15.12 C ATOM 443 CD ARG A 29 10.926 15.354 -22.946 1.00 22.22 C ATOM 444 NE ARG A 29 10.164 16.594 -22.833 1.00 13.21 N ATOM 445 CZ ARG A 29 9.076 16.723 -22.081 1.00 24.45 C ATOM 446 NH1 ARG A 29 8.627 15.692 -21.378 1.00 72.11 N1+ ATOM 447 NH2 ARG A 29 8.437 17.884 -22.029 1.00 51.13 N ATOM 0 H ARG A 29 14.207 14.507 -24.743 1.00 41.32 H new ATOM 0 HA ARG A 29 13.449 16.410 -26.718 1.00 64.22 H new ATOM 0 HB2 ARG A 29 11.552 16.808 -25.129 1.00 4.32 H new ATOM 0 HB3 ARG A 29 11.773 15.125 -25.563 1.00 4.32 H new ATOM 0 HG2 ARG A 29 12.909 14.685 -23.427 1.00 15.12 H new ATOM 0 HG3 ARG A 29 12.812 16.381 -22.996 1.00 15.12 H new ATOM 0 HD2 ARG A 29 10.376 14.646 -23.567 1.00 22.22 H new ATOM 0 HD3 ARG A 29 11.029 14.901 -21.960 1.00 22.22 H new ATOM 0 HE ARG A 29 10.484 17.406 -23.360 1.00 13.21 H new ATOM 0 HH11 ARG A 29 9.117 14.798 -21.414 1.00 72.11 H new ATOM 0 HH12 ARG A 29 7.792 15.793 -20.801 1.00 72.11 H new ATOM 0 HH21 ARG A 29 8.781 18.680 -22.567 1.00 51.13 H new ATOM 0 HH22 ARG A 29 7.602 17.981 -21.451 1.00 51.13 H new ATOM 461 N PHE A 30 14.744 17.527 -23.911 1.00 40.12 N ATOM 462 CA PHE A 30 15.292 18.710 -23.258 1.00 11.11 C ATOM 463 C PHE A 30 16.646 19.083 -23.855 1.00 31.03 C ATOM 464 O PHE A 30 17.083 20.231 -23.765 1.00 31.13 O ATOM 465 CB PHE A 30 15.434 18.468 -21.754 1.00 10.53 C ATOM 466 CG PHE A 30 14.135 18.146 -21.073 1.00 74.41 C ATOM 467 CD1 PHE A 30 14.107 17.323 -19.959 1.00 13.04 C ATOM 468 CD2 PHE A 30 12.941 18.664 -21.548 1.00 51.43 C ATOM 469 CE1 PHE A 30 12.913 17.024 -19.330 1.00 13.24 C ATOM 470 CE2 PHE A 30 11.744 18.370 -20.923 1.00 70.53 C ATOM 471 CZ PHE A 30 11.730 17.547 -19.813 1.00 53.54 C ATOM 0 H PHE A 30 14.902 16.655 -23.405 1.00 40.12 H new ATOM 0 HA PHE A 30 14.602 19.538 -23.422 1.00 11.11 H new ATOM 0 HB2 PHE A 30 16.134 17.648 -21.591 1.00 10.53 H new ATOM 0 HB3 PHE A 30 15.868 19.354 -21.291 1.00 10.53 H new ATOM 0 HD1 PHE A 30 15.029 16.910 -19.577 1.00 13.04 H new ATOM 0 HD2 PHE A 30 12.946 19.305 -22.417 1.00 51.43 H new ATOM 0 HE1 PHE A 30 12.905 16.382 -18.462 1.00 13.24 H new ATOM 0 HE2 PHE A 30 10.821 18.783 -21.302 1.00 70.53 H new ATOM 0 HZ PHE A 30 10.796 17.313 -19.324 1.00 53.54 H new