USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 160 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -166:sc= -0.0217 (180deg=-0.231) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 170:sc= -0.437 USER MOD Single : A 6 THR OG1 : rot 74:sc= 1.26 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -1.24 K(o=-1.2,f=-2!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 2.027 0.124 -0.248 1.00 14.31 N ATOM 2 CA MET A 1 2.811 -0.030 -1.468 1.00 13.42 C ATOM 3 C MET A 1 2.650 -1.433 -2.044 1.00 10.11 C ATOM 4 O MET A 1 2.688 -1.623 -3.260 1.00 14.54 O ATOM 5 CB MET A 1 4.288 0.254 -1.189 1.00 60.21 C ATOM 6 CG MET A 1 4.866 1.366 -2.049 1.00 63.44 C ATOM 7 SD MET A 1 5.808 0.739 -3.454 1.00 32.13 S ATOM 8 CE MET A 1 5.478 2.006 -4.675 1.00 55.44 C ATOM 0 H1 MET A 1 1.958 1.133 -0.005 1.00 14.31 H new ATOM 0 H2 MET A 1 1.073 -0.263 -0.397 1.00 14.31 H new ATOM 0 H3 MET A 1 2.490 -0.388 0.529 1.00 14.31 H new ATOM 0 HA MET A 1 2.443 0.688 -2.201 1.00 13.42 H new ATOM 0 HB2 MET A 1 4.406 0.520 -0.138 1.00 60.21 H new ATOM 0 HB3 MET A 1 4.862 -0.658 -1.354 1.00 60.21 H new ATOM 0 HG2 MET A 1 4.055 1.997 -2.413 1.00 63.44 H new ATOM 0 HG3 MET A 1 5.511 1.996 -1.436 1.00 63.44 H new ATOM 0 HE1 MET A 1 5.994 1.760 -5.603 1.00 55.44 H new ATOM 0 HE2 MET A 1 4.405 2.063 -4.860 1.00 55.44 H new ATOM 0 HE3 MET A 1 5.834 2.968 -4.306 1.00 55.44 H new ATOM 18 N TRP A 2 2.471 -2.412 -1.164 1.00 45.42 N ATOM 19 CA TRP A 2 2.305 -3.798 -1.587 1.00 5.35 C ATOM 20 C TRP A 2 0.833 -4.128 -1.804 1.00 10.10 C ATOM 21 O TRP A 2 0.491 -4.966 -2.639 1.00 13.23 O ATOM 22 CB TRP A 2 2.905 -4.745 -0.546 1.00 0.22 C ATOM 23 CG TRP A 2 4.212 -5.343 -0.970 1.00 3.41 C ATOM 24 CD1 TRP A 2 4.460 -6.656 -1.251 1.00 3.14 C ATOM 25 CD2 TRP A 2 5.450 -4.649 -1.159 1.00 65.12 C ATOM 26 NE1 TRP A 2 5.778 -6.821 -1.603 1.00 42.40 N ATOM 27 CE2 TRP A 2 6.407 -5.604 -1.556 1.00 33.54 C ATOM 28 CE3 TRP A 2 5.844 -3.314 -1.035 1.00 20.04 C ATOM 29 CZ2 TRP A 2 7.730 -5.265 -1.826 1.00 73.21 C ATOM 30 CZ3 TRP A 2 7.158 -2.979 -1.303 1.00 55.00 C ATOM 31 CH2 TRP A 2 8.087 -3.951 -1.696 1.00 4.22 C ATOM 0 H TRP A 2 2.437 -2.272 -0.154 1.00 45.42 H new ATOM 0 HA TRP A 2 2.830 -3.929 -2.533 1.00 5.35 H new ATOM 0 HB2 TRP A 2 3.048 -4.202 0.388 1.00 0.22 H new ATOM 0 HB3 TRP A 2 2.195 -5.547 -0.343 1.00 0.22 H new ATOM 0 HD1 TRP A 2 3.728 -7.448 -1.204 1.00 3.14 H new ATOM 0 HE1 TRP A 2 6.217 -7.706 -1.858 1.00 42.40 H new ATOM 0 HE3 TRP A 2 5.134 -2.557 -0.735 1.00 20.04 H new ATOM 0 HZ2 TRP A 2 8.449 -6.013 -2.127 1.00 73.21 H new ATOM 0 HZ3 TRP A 2 7.474 -1.951 -1.208 1.00 55.00 H new ATOM 0 HH2 TRP A 2 9.106 -3.657 -1.901 1.00 4.22 H new ATOM 42 N LYS A 3 -0.036 -3.464 -1.048 1.00 64.54 N ATOM 43 CA LYS A 3 -1.472 -3.686 -1.159 1.00 74.12 C ATOM 44 C LYS A 3 -2.037 -2.990 -2.394 1.00 23.03 C ATOM 45 O LYS A 3 -3.060 -3.404 -2.940 1.00 64.32 O ATOM 46 CB LYS A 3 -2.186 -3.179 0.096 1.00 2.21 C ATOM 47 CG LYS A 3 -1.988 -1.694 0.350 1.00 74.41 C ATOM 48 CD LYS A 3 -1.893 -1.391 1.836 1.00 51.43 C ATOM 49 CE LYS A 3 -2.255 0.057 2.133 1.00 62.40 C ATOM 50 NZ LYS A 3 -3.118 0.176 3.341 1.00 61.33 N ATOM 0 H LYS A 3 0.230 -2.768 -0.352 1.00 64.54 H new ATOM 0 HA LYS A 3 -1.642 -4.758 -1.258 1.00 74.12 H new ATOM 0 HB2 LYS A 3 -3.253 -3.385 0.005 1.00 2.21 H new ATOM 0 HB3 LYS A 3 -1.826 -3.738 0.960 1.00 2.21 H new ATOM 0 HG2 LYS A 3 -1.080 -1.356 -0.150 1.00 74.41 H new ATOM 0 HG3 LYS A 3 -2.818 -1.136 -0.084 1.00 74.41 H new ATOM 0 HD2 LYS A 3 -2.559 -2.054 2.387 1.00 51.43 H new ATOM 0 HD3 LYS A 3 -0.881 -1.593 2.186 1.00 51.43 H new ATOM 0 HE2 LYS A 3 -1.344 0.637 2.279 1.00 62.40 H new ATOM 0 HE3 LYS A 3 -2.771 0.486 1.274 1.00 62.40 H new ATOM 0 HZ1 LYS A 3 -3.343 1.177 3.510 1.00 61.33 H new ATOM 0 HZ2 LYS A 3 -3.999 -0.356 3.192 1.00 61.33 H new ATOM 0 HZ3 LYS A 3 -2.616 -0.210 4.166 1.00 61.33 H new ATOM 64 N THR A 4 -1.363 -1.930 -2.830 1.00 62.30 N ATOM 65 CA THR A 4 -1.797 -1.177 -4.000 1.00 23.21 C ATOM 66 C THR A 4 -1.978 -2.092 -5.206 1.00 55.40 C ATOM 67 O THR A 4 -3.067 -2.208 -5.769 1.00 14.04 O ATOM 68 CB THR A 4 -0.791 -0.067 -4.359 1.00 24.45 C ATOM 69 OG1 THR A 4 0.356 -0.151 -3.505 1.00 62.31 O ATOM 70 CG2 THR A 4 -1.430 1.307 -4.224 1.00 23.50 C ATOM 0 H THR A 4 -0.514 -1.574 -2.390 1.00 62.30 H new ATOM 0 HA THR A 4 -2.754 -0.721 -3.745 1.00 23.21 H new ATOM 0 HB THR A 4 -0.484 -0.207 -5.395 1.00 24.45 H new ATOM 0 HG1 THR A 4 1.057 0.447 -3.839 1.00 62.31 H new ATOM 0 HG21 THR A 4 -0.701 2.075 -4.483 1.00 23.50 H new ATOM 0 HG22 THR A 4 -2.285 1.378 -4.896 1.00 23.50 H new ATOM 0 HG23 THR A 4 -1.763 1.454 -3.196 1.00 23.50 H new ATOM 78 N PRO A 5 -0.888 -2.758 -5.614 1.00 52.22 N ATOM 79 CA PRO A 5 -0.903 -3.675 -6.758 1.00 20.14 C ATOM 80 C PRO A 5 -1.693 -4.947 -6.470 1.00 23.42 C ATOM 81 O PRO A 5 -2.066 -5.680 -7.387 1.00 20.24 O ATOM 82 CB PRO A 5 0.577 -4.001 -6.970 1.00 25.12 C ATOM 83 CG PRO A 5 1.207 -3.790 -5.636 1.00 51.01 C ATOM 84 CD PRO A 5 0.443 -2.667 -4.991 1.00 33.23 C ATOM 0 HA PRO A 5 -1.385 -3.232 -7.630 1.00 20.14 H new ATOM 0 HB2 PRO A 5 0.711 -5.027 -7.313 1.00 25.12 H new ATOM 0 HB3 PRO A 5 1.021 -3.352 -7.725 1.00 25.12 H new ATOM 0 HG2 PRO A 5 1.154 -4.696 -5.032 1.00 51.01 H new ATOM 0 HG3 PRO A 5 2.262 -3.536 -5.738 1.00 51.01 H new ATOM 0 HD2 PRO A 5 0.389 -2.787 -3.909 1.00 33.23 H new ATOM 0 HD3 PRO A 5 0.911 -1.701 -5.182 1.00 33.23 H new ATOM 92 N THR A 6 -1.945 -5.205 -5.190 1.00 73.23 N ATOM 93 CA THR A 6 -2.690 -6.389 -4.782 1.00 31.42 C ATOM 94 C THR A 6 -4.193 -6.158 -4.889 1.00 40.30 C ATOM 95 O THR A 6 -4.951 -7.073 -5.214 1.00 10.33 O ATOM 96 CB THR A 6 -2.347 -6.798 -3.337 1.00 31.12 C ATOM 97 OG1 THR A 6 -0.944 -7.062 -3.222 1.00 53.22 O ATOM 98 CG2 THR A 6 -3.136 -8.031 -2.921 1.00 45.05 C ATOM 0 H THR A 6 -1.644 -4.610 -4.419 1.00 73.23 H new ATOM 0 HA THR A 6 -2.400 -7.193 -5.459 1.00 31.42 H new ATOM 0 HB THR A 6 -2.617 -5.974 -2.676 1.00 31.12 H new ATOM 0 HG1 THR A 6 -0.449 -6.216 -3.244 1.00 53.22 H new ATOM 0 HG21 THR A 6 -2.877 -8.301 -1.897 1.00 45.05 H new ATOM 0 HG22 THR A 6 -4.203 -7.817 -2.981 1.00 45.05 H new ATOM 0 HG23 THR A 6 -2.894 -8.860 -3.587 1.00 45.05 H new ATOM 106 N LEU A 7 -4.618 -4.929 -4.615 1.00 75.42 N ATOM 107 CA LEU A 7 -6.032 -4.577 -4.682 1.00 15.11 C ATOM 108 C LEU A 7 -6.404 -4.078 -6.075 1.00 33.24 C ATOM 109 O LEU A 7 -7.583 -3.954 -6.407 1.00 51.43 O ATOM 110 CB LEU A 7 -6.361 -3.506 -3.640 1.00 31.42 C ATOM 111 CG LEU A 7 -7.591 -3.771 -2.771 1.00 55.41 C ATOM 112 CD1 LEU A 7 -7.384 -3.217 -1.370 1.00 33.32 C ATOM 113 CD2 LEU A 7 -8.834 -3.164 -3.408 1.00 22.55 C ATOM 0 H LEU A 7 -4.004 -4.161 -4.345 1.00 75.42 H new ATOM 0 HA LEU A 7 -6.614 -5.474 -4.470 1.00 15.11 H new ATOM 0 HB2 LEU A 7 -5.497 -3.387 -2.986 1.00 31.42 H new ATOM 0 HB3 LEU A 7 -6.503 -2.557 -4.156 1.00 31.42 H new ATOM 0 HG LEU A 7 -7.734 -4.849 -2.696 1.00 55.41 H new ATOM 0 HD11 LEU A 7 -8.270 -3.415 -0.766 1.00 33.32 H new ATOM 0 HD12 LEU A 7 -6.518 -3.697 -0.913 1.00 33.32 H new ATOM 0 HD13 LEU A 7 -7.215 -2.142 -1.425 1.00 33.32 H new ATOM 0 HD21 LEU A 7 -9.700 -3.362 -2.776 1.00 22.55 H new ATOM 0 HD22 LEU A 7 -8.700 -2.087 -3.513 1.00 22.55 H new ATOM 0 HD23 LEU A 7 -8.993 -3.608 -4.391 1.00 22.55 H new ATOM 125 N LYS A 8 -5.391 -3.796 -6.886 1.00 60.03 N ATOM 126 CA LYS A 8 -5.610 -3.314 -8.245 1.00 63.31 C ATOM 127 C LYS A 8 -5.718 -4.479 -9.224 1.00 51.23 C ATOM 128 O LYS A 8 -6.763 -4.689 -9.840 1.00 73.31 O ATOM 129 CB LYS A 8 -4.471 -2.383 -8.668 1.00 31.25 C ATOM 130 CG LYS A 8 -4.581 -1.900 -10.103 1.00 74.03 C ATOM 131 CD LYS A 8 -4.034 -0.492 -10.261 1.00 44.53 C ATOM 132 CE LYS A 8 -4.202 0.015 -11.685 1.00 50.54 C ATOM 133 NZ LYS A 8 -5.554 0.596 -11.911 1.00 55.31 N ATOM 0 H LYS A 8 -4.409 -3.893 -6.626 1.00 60.03 H new ATOM 0 HA LYS A 8 -6.549 -2.760 -8.261 1.00 63.31 H new ATOM 0 HB2 LYS A 8 -4.453 -1.519 -8.003 1.00 31.25 H new ATOM 0 HB3 LYS A 8 -3.522 -2.903 -8.540 1.00 31.25 H new ATOM 0 HG2 LYS A 8 -4.036 -2.579 -10.759 1.00 74.03 H new ATOM 0 HG3 LYS A 8 -5.625 -1.923 -10.417 1.00 74.03 H new ATOM 0 HD2 LYS A 8 -4.548 0.178 -9.572 1.00 44.53 H new ATOM 0 HD3 LYS A 8 -2.978 -0.478 -9.991 1.00 44.53 H new ATOM 0 HE2 LYS A 8 -3.443 0.769 -11.894 1.00 50.54 H new ATOM 0 HE3 LYS A 8 -4.038 -0.805 -12.384 1.00 50.54 H new ATOM 0 HZ1 LYS A 8 -5.629 0.930 -12.893 1.00 55.31 H new ATOM 0 HZ2 LYS A 8 -6.278 -0.130 -11.736 1.00 55.31 H new ATOM 0 HZ3 LYS A 8 -5.702 1.395 -11.262 1.00 55.31 H new ATOM 147 N TYR A 9 -4.633 -5.233 -9.362 1.00 52.42 N ATOM 148 CA TYR A 9 -4.607 -6.375 -10.267 1.00 64.44 C ATOM 149 C TYR A 9 -5.174 -7.620 -9.591 1.00 11.51 C ATOM 150 O TYR A 9 -5.965 -8.355 -10.181 1.00 74.33 O ATOM 151 CB TYR A 9 -3.177 -6.645 -10.740 1.00 20.44 C ATOM 152 CG TYR A 9 -3.032 -6.677 -12.244 1.00 51.14 C ATOM 153 CD1 TYR A 9 -3.273 -7.842 -12.961 1.00 63.51 C ATOM 154 CD2 TYR A 9 -2.656 -5.540 -12.949 1.00 64.24 C ATOM 155 CE1 TYR A 9 -3.141 -7.876 -14.336 1.00 3.22 C ATOM 156 CE2 TYR A 9 -2.523 -5.564 -14.324 1.00 44.13 C ATOM 157 CZ TYR A 9 -2.766 -6.734 -15.013 1.00 22.02 C ATOM 158 OH TYR A 9 -2.635 -6.763 -16.382 1.00 44.24 O ATOM 0 H TYR A 9 -3.760 -5.074 -8.859 1.00 52.42 H new ATOM 0 HA TYR A 9 -5.230 -6.137 -11.129 1.00 64.44 H new ATOM 0 HB2 TYR A 9 -2.519 -5.876 -10.336 1.00 20.44 H new ATOM 0 HB3 TYR A 9 -2.842 -7.598 -10.331 1.00 20.44 H new ATOM 0 HD1 TYR A 9 -3.569 -8.737 -12.434 1.00 63.51 H new ATOM 0 HD2 TYR A 9 -2.465 -4.622 -12.413 1.00 64.24 H new ATOM 0 HE1 TYR A 9 -3.330 -8.791 -14.877 1.00 3.22 H new ATOM 0 HE2 TYR A 9 -2.230 -4.671 -14.857 1.00 44.13 H new ATOM 0 HH TYR A 9 -2.366 -5.877 -16.704 1.00 44.24 H new ATOM 168 N PHE A 10 -4.764 -7.848 -8.348 1.00 13.14 N ATOM 169 CA PHE A 10 -5.231 -9.003 -7.589 1.00 3.31 C ATOM 170 C PHE A 10 -6.543 -8.691 -6.875 1.00 41.23 C ATOM 171 O PHE A 10 -7.138 -9.559 -6.239 1.00 61.40 O ATOM 172 CB PHE A 10 -4.173 -9.431 -6.570 1.00 65.42 C ATOM 173 CG PHE A 10 -3.235 -10.485 -7.087 1.00 34.41 C ATOM 174 CD1 PHE A 10 -3.695 -11.762 -7.367 1.00 63.24 C ATOM 175 CD2 PHE A 10 -1.895 -10.199 -7.293 1.00 34.25 C ATOM 176 CE1 PHE A 10 -2.834 -12.734 -7.842 1.00 52.01 C ATOM 177 CE2 PHE A 10 -1.030 -11.167 -7.767 1.00 52.15 C ATOM 178 CZ PHE A 10 -1.501 -12.436 -8.044 1.00 3.34 C ATOM 0 H PHE A 10 -4.110 -7.249 -7.845 1.00 13.14 H new ATOM 0 HA PHE A 10 -5.404 -9.820 -8.289 1.00 3.31 H new ATOM 0 HB2 PHE A 10 -3.595 -8.557 -6.269 1.00 65.42 H new ATOM 0 HB3 PHE A 10 -4.672 -9.806 -5.676 1.00 65.42 H new ATOM 0 HD1 PHE A 10 -4.737 -12.000 -7.213 1.00 63.24 H new ATOM 0 HD2 PHE A 10 -1.522 -9.208 -7.081 1.00 34.25 H new ATOM 0 HE1 PHE A 10 -3.204 -13.726 -8.055 1.00 52.01 H new ATOM 0 HE2 PHE A 10 0.013 -10.932 -7.921 1.00 52.15 H new ATOM 0 HZ PHE A 10 -0.828 -13.193 -8.418 1.00 3.34 H new ATOM 188 N GLY A 11 -6.988 -7.443 -6.986 1.00 40.32 N ATOM 189 CA GLY A 11 -8.226 -7.037 -6.347 1.00 22.04 C ATOM 190 C GLY A 11 -9.380 -7.961 -6.680 1.00 14.13 C ATOM 191 O GLY A 11 -10.113 -8.395 -5.792 1.00 72.10 O ATOM 0 H GLY A 11 -6.513 -6.706 -7.507 1.00 40.32 H new ATOM 0 HA2 GLY A 11 -8.083 -7.014 -5.267 1.00 22.04 H new ATOM 0 HA3 GLY A 11 -8.476 -6.022 -6.657 1.00 22.04 H new ATOM 195 N GLY A 12 -9.545 -8.261 -7.965 1.00 25.34 N ATOM 196 CA GLY A 12 -10.621 -9.136 -8.390 1.00 73.22 C ATOM 197 C GLY A 12 -10.485 -10.538 -7.830 1.00 14.14 C ATOM 198 O GLY A 12 -11.435 -11.321 -7.860 1.00 64.54 O ATOM 0 H GLY A 12 -8.952 -7.913 -8.719 1.00 25.34 H new ATOM 0 HA2 GLY A 12 -11.575 -8.713 -8.074 1.00 73.22 H new ATOM 0 HA3 GLY A 12 -10.638 -9.183 -9.479 1.00 73.22 H new ATOM 202 N PHE A 13 -9.301 -10.856 -7.317 1.00 73.21 N ATOM 203 CA PHE A 13 -9.043 -12.175 -6.749 1.00 54.55 C ATOM 204 C PHE A 13 -9.349 -12.192 -5.255 1.00 22.34 C ATOM 205 O PHE A 13 -8.851 -13.043 -4.519 1.00 21.22 O ATOM 206 CB PHE A 13 -7.588 -12.580 -6.989 1.00 63.30 C ATOM 207 CG PHE A 13 -7.412 -14.045 -7.271 1.00 33.24 C ATOM 208 CD1 PHE A 13 -8.237 -14.983 -6.670 1.00 24.11 C ATOM 209 CD2 PHE A 13 -6.424 -14.484 -8.136 1.00 63.43 C ATOM 210 CE1 PHE A 13 -8.077 -16.332 -6.927 1.00 3.33 C ATOM 211 CE2 PHE A 13 -6.259 -15.832 -8.397 1.00 54.33 C ATOM 212 CZ PHE A 13 -7.088 -16.756 -7.792 1.00 62.54 C ATOM 0 H PHE A 13 -8.505 -10.219 -7.283 1.00 73.21 H new ATOM 0 HA PHE A 13 -9.698 -12.892 -7.244 1.00 54.55 H new ATOM 0 HB2 PHE A 13 -7.193 -12.007 -7.828 1.00 63.30 H new ATOM 0 HB3 PHE A 13 -6.996 -12.313 -6.114 1.00 63.30 H new ATOM 0 HD1 PHE A 13 -9.013 -14.656 -5.994 1.00 24.11 H new ATOM 0 HD2 PHE A 13 -5.774 -13.765 -8.613 1.00 63.43 H new ATOM 0 HE1 PHE A 13 -8.725 -17.053 -6.452 1.00 3.33 H new ATOM 0 HE2 PHE A 13 -5.483 -16.161 -9.073 1.00 54.33 H new ATOM 0 HZ PHE A 13 -6.963 -17.809 -7.995 1.00 62.54 H new ATOM 222 N ASN A 14 -10.171 -11.246 -4.813 1.00 43.43 N ATOM 223 CA ASN A 14 -10.542 -11.151 -3.406 1.00 52.02 C ATOM 224 C ASN A 14 -11.891 -11.819 -3.153 1.00 44.45 C ATOM 225 O ASN A 14 -12.202 -12.207 -2.027 1.00 41.33 O ATOM 226 CB ASN A 14 -10.596 -9.686 -2.969 1.00 10.21 C ATOM 227 CG ASN A 14 -9.217 -9.065 -2.856 1.00 40.14 C ATOM 228 OD1 ASN A 14 -8.959 -7.994 -3.406 1.00 74.15 O ATOM 229 ND2 ASN A 14 -8.322 -9.737 -2.141 1.00 54.11 N ATOM 0 H ASN A 14 -10.593 -10.534 -5.409 1.00 43.43 H new ATOM 0 HA ASN A 14 -9.784 -11.670 -2.820 1.00 52.02 H new ATOM 0 HB2 ASN A 14 -11.190 -9.118 -3.685 1.00 10.21 H new ATOM 0 HB3 ASN A 14 -11.103 -9.615 -2.007 1.00 10.21 H new ATOM 0 HD21 ASN A 14 -7.377 -9.369 -2.030 1.00 54.11 H new ATOM 0 HD22 ASN A 14 -8.579 -10.621 -1.702 1.00 54.11 H new ATOM 236 N PHE A 15 -12.687 -11.949 -4.209 1.00 61.42 N ATOM 237 CA PHE A 15 -14.002 -12.570 -4.102 1.00 53.24 C ATOM 238 C PHE A 15 -13.936 -13.845 -3.268 1.00 21.43 C ATOM 239 O PHE A 15 -14.875 -14.176 -2.544 1.00 1.14 O ATOM 240 CB PHE A 15 -14.555 -12.885 -5.494 1.00 33.53 C ATOM 241 CG PHE A 15 -15.782 -12.093 -5.845 1.00 61.13 C ATOM 242 CD1 PHE A 15 -15.967 -10.817 -5.338 1.00 51.15 C ATOM 243 CD2 PHE A 15 -16.749 -12.624 -6.683 1.00 34.21 C ATOM 244 CE1 PHE A 15 -17.095 -10.086 -5.660 1.00 32.12 C ATOM 245 CE2 PHE A 15 -17.880 -11.898 -7.008 1.00 45.21 C ATOM 246 CZ PHE A 15 -18.052 -10.627 -6.497 1.00 0.44 C ATOM 0 H PHE A 15 -12.445 -11.633 -5.148 1.00 61.42 H new ATOM 0 HA PHE A 15 -14.669 -11.866 -3.604 1.00 53.24 H new ATOM 0 HB2 PHE A 15 -13.781 -12.689 -6.236 1.00 33.53 H new ATOM 0 HB3 PHE A 15 -14.790 -13.948 -5.551 1.00 33.53 H new ATOM 0 HD1 PHE A 15 -15.222 -10.389 -4.684 1.00 51.15 H new ATOM 0 HD2 PHE A 15 -16.618 -13.617 -7.087 1.00 34.21 H new ATOM 0 HE1 PHE A 15 -17.228 -9.093 -5.258 1.00 32.12 H new ATOM 0 HE2 PHE A 15 -18.628 -12.324 -7.660 1.00 45.21 H new ATOM 0 HZ PHE A 15 -18.933 -10.057 -6.751 1.00 0.44 H new ATOM 256 N SER A 16 -12.819 -14.558 -3.375 1.00 72.43 N ATOM 257 CA SER A 16 -12.631 -15.800 -2.635 1.00 22.25 C ATOM 258 C SER A 16 -12.434 -15.521 -1.148 1.00 23.24 C ATOM 259 O SER A 16 -12.875 -16.294 -0.297 1.00 43.42 O ATOM 260 CB SER A 16 -11.428 -16.569 -3.184 1.00 71.45 C ATOM 261 OG SER A 16 -11.176 -17.736 -2.421 1.00 33.23 O ATOM 0 H SER A 16 -12.031 -14.297 -3.967 1.00 72.43 H new ATOM 0 HA SER A 16 -13.528 -16.407 -2.758 1.00 22.25 H new ATOM 0 HB2 SER A 16 -11.611 -16.843 -4.223 1.00 71.45 H new ATOM 0 HB3 SER A 16 -10.547 -15.927 -3.174 1.00 71.45 H new ATOM 0 HG SER A 16 -10.403 -18.210 -2.794 1.00 33.23 H new ATOM 267 N GLN A 17 -11.768 -14.412 -0.843 1.00 40.24 N ATOM 268 CA GLN A 17 -11.511 -14.031 0.540 1.00 14.45 C ATOM 269 C GLN A 17 -12.598 -13.093 1.057 1.00 4.12 C ATOM 270 O GLN A 17 -13.223 -13.358 2.084 1.00 22.13 O ATOM 271 CB GLN A 17 -10.142 -13.360 0.661 1.00 10.24 C ATOM 272 CG GLN A 17 -9.295 -13.906 1.800 1.00 55.12 C ATOM 273 CD GLN A 17 -8.982 -12.857 2.849 1.00 31.50 C ATOM 274 OE1 GLN A 17 -7.820 -12.524 3.082 1.00 50.41 O ATOM 275 NE2 GLN A 17 -10.020 -12.331 3.489 1.00 61.40 N ATOM 0 H GLN A 17 -11.397 -13.762 -1.536 1.00 40.24 H new ATOM 0 HA GLN A 17 -11.518 -14.936 1.147 1.00 14.45 H new ATOM 0 HB2 GLN A 17 -9.600 -13.487 -0.276 1.00 10.24 H new ATOM 0 HB3 GLN A 17 -10.283 -12.289 0.805 1.00 10.24 H new ATOM 0 HG2 GLN A 17 -9.818 -14.739 2.270 1.00 55.12 H new ATOM 0 HG3 GLN A 17 -8.362 -14.301 1.397 1.00 55.12 H new ATOM 0 HE21 GLN A 17 -10.967 -12.637 3.263 1.00 61.40 H new ATOM 0 HE22 GLN A 17 -9.871 -11.621 4.206 1.00 61.40 H new ATOM 284 N ILE A 18 -12.816 -11.996 0.339 1.00 32.42 N ATOM 285 CA ILE A 18 -13.827 -11.020 0.725 1.00 33.13 C ATOM 286 C ILE A 18 -15.233 -11.552 0.465 1.00 4.04 C ATOM 287 O ILE A 18 -16.225 -10.927 0.842 1.00 4.51 O ATOM 288 CB ILE A 18 -13.645 -9.691 -0.032 1.00 32.50 C ATOM 289 CG1 ILE A 18 -13.864 -9.900 -1.532 1.00 31.11 C ATOM 290 CG2 ILE A 18 -12.262 -9.117 0.232 1.00 45.30 C ATOM 291 CD1 ILE A 18 -15.047 -9.135 -2.082 1.00 35.11 C ATOM 0 H ILE A 18 -12.306 -11.761 -0.513 1.00 32.42 H new ATOM 0 HA ILE A 18 -13.701 -10.841 1.793 1.00 33.13 H new ATOM 0 HB ILE A 18 -14.387 -8.979 0.329 1.00 32.50 H new ATOM 0 HG12 ILE A 18 -12.965 -9.597 -2.068 1.00 31.11 H new ATOM 0 HG13 ILE A 18 -14.007 -10.963 -1.725 1.00 31.11 H new ATOM 0 HG21 ILE A 18 -12.148 -8.178 -0.310 1.00 45.30 H new ATOM 0 HG22 ILE A 18 -12.141 -8.937 1.300 1.00 45.30 H new ATOM 0 HG23 ILE A 18 -11.504 -9.824 -0.105 1.00 45.30 H new ATOM 0 HD11 ILE A 18 -15.142 -9.330 -3.150 1.00 35.11 H new ATOM 0 HD12 ILE A 18 -15.956 -9.455 -1.572 1.00 35.11 H new ATOM 0 HD13 ILE A 18 -14.897 -8.068 -1.920 1.00 35.11 H new ATOM 303 N LEU A 19 -15.311 -12.711 -0.179 1.00 44.01 N ATOM 304 CA LEU A 19 -16.595 -13.330 -0.488 1.00 51.42 C ATOM 305 C LEU A 19 -17.701 -12.758 0.393 1.00 0.21 C ATOM 306 O LEU A 19 -18.881 -13.038 0.186 1.00 74.32 O ATOM 307 CB LEU A 19 -16.511 -14.846 -0.302 1.00 13.52 C ATOM 308 CG LEU A 19 -17.570 -15.671 -1.033 1.00 71.25 C ATOM 309 CD1 LEU A 19 -17.441 -15.492 -2.538 1.00 54.41 C ATOM 310 CD2 LEU A 19 -17.453 -17.141 -0.658 1.00 73.31 C ATOM 0 H LEU A 19 -14.500 -13.241 -0.497 1.00 44.01 H new ATOM 0 HA LEU A 19 -16.835 -13.111 -1.528 1.00 51.42 H new ATOM 0 HB2 LEU A 19 -15.527 -15.179 -0.633 1.00 13.52 H new ATOM 0 HB3 LEU A 19 -16.580 -15.066 0.763 1.00 13.52 H new ATOM 0 HG LEU A 19 -18.554 -15.315 -0.728 1.00 71.25 H new ATOM 0 HD11 LEU A 19 -18.203 -16.087 -3.042 1.00 54.41 H new ATOM 0 HD12 LEU A 19 -17.575 -14.440 -2.792 1.00 54.41 H new ATOM 0 HD13 LEU A 19 -16.453 -15.820 -2.860 1.00 54.41 H new ATOM 0 HD21 LEU A 19 -18.215 -17.713 -1.188 1.00 73.31 H new ATOM 0 HD22 LEU A 19 -16.465 -17.509 -0.934 1.00 73.31 H new ATOM 0 HD23 LEU A 19 -17.596 -17.255 0.417 1.00 73.31 H new TER 322 LEU A 19