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 132:sc= 0.0338 USER MOD Single : A 9 HIS : no HD1:sc= -0.0104 X(o=-0.01,f=-0.13) 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= -2.26 K(o=-2.3,f=-0.25) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -1.57 K(o=-1.6,f=-0.41) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.674 0.505 0.245 1.00 40.21 N ATOM 2 CA GLY A 1 2.395 0.508 -1.014 1.00 44.43 C ATOM 3 C GLY A 1 3.106 -0.804 -1.278 1.00 44.04 C ATOM 4 O GLY A 1 4.092 -1.128 -0.616 1.00 44.21 O ATOM 0 H1 GLY A 1 1.205 1.424 0.379 1.00 40.21 H new ATOM 0 H2 GLY A 1 0.959 -0.250 0.234 1.00 40.21 H new ATOM 0 H3 GLY A 1 2.340 0.339 1.026 1.00 40.21 H new ATOM 0 HA2 GLY A 1 1.698 0.710 -1.828 1.00 44.43 H new ATOM 0 HA3 GLY A 1 3.124 1.318 -1.010 1.00 44.43 H new ATOM 10 N ASP A 2 2.605 -1.562 -2.247 1.00 60.12 N ATOM 11 CA ASP A 2 3.199 -2.847 -2.598 1.00 0.03 C ATOM 12 C ASP A 2 3.218 -3.042 -4.111 1.00 25.15 C ATOM 13 O ASP A 2 4.278 -3.018 -4.735 1.00 5.41 O ATOM 14 CB ASP A 2 2.427 -3.988 -1.934 1.00 32.03 C ATOM 15 CG ASP A 2 2.690 -4.075 -0.443 1.00 41.12 C ATOM 16 OD1 ASP A 2 1.766 -4.465 0.301 1.00 21.31 O ATOM 17 OD2 ASP A 2 3.820 -3.753 -0.021 1.00 63.41 O1- ATOM 0 H ASP A 2 1.789 -1.309 -2.804 1.00 60.12 H new ATOM 0 HA ASP A 2 4.227 -2.855 -2.236 1.00 0.03 H new ATOM 0 HB2 ASP A 2 1.360 -3.848 -2.104 1.00 32.03 H new ATOM 0 HB3 ASP A 2 2.703 -4.932 -2.404 1.00 32.03 H new ATOM 22 N GLU A 3 2.039 -3.237 -4.692 1.00 41.23 N ATOM 23 CA GLU A 3 1.922 -3.438 -6.132 1.00 22.53 C ATOM 24 C GLU A 3 2.082 -2.119 -6.881 1.00 3.42 C ATOM 25 O GLU A 3 2.436 -2.101 -8.060 1.00 1.11 O ATOM 26 CB GLU A 3 0.571 -4.070 -6.473 1.00 31.35 C ATOM 27 CG GLU A 3 0.271 -5.331 -5.679 1.00 10.22 C ATOM 28 CD GLU A 3 -1.047 -5.969 -6.073 1.00 51.50 C ATOM 29 OE1 GLU A 3 -1.992 -5.929 -5.257 1.00 40.02 O ATOM 30 OE2 GLU A 3 -1.134 -6.507 -7.196 1.00 61.12 O1- ATOM 0 H GLU A 3 1.152 -3.260 -4.189 1.00 41.23 H new ATOM 0 HA GLU A 3 2.720 -4.112 -6.444 1.00 22.53 H new ATOM 0 HB2 GLU A 3 -0.218 -3.340 -6.292 1.00 31.35 H new ATOM 0 HB3 GLU A 3 0.548 -4.307 -7.537 1.00 31.35 H new ATOM 0 HG2 GLU A 3 1.077 -6.050 -5.828 1.00 10.22 H new ATOM 0 HG3 GLU A 3 0.250 -5.090 -4.616 1.00 10.22 H new ATOM 37 N ARG A 4 1.819 -1.016 -6.188 1.00 15.14 N ATOM 38 CA ARG A 4 1.932 0.309 -6.786 1.00 65.54 C ATOM 39 C ARG A 4 3.204 1.010 -6.317 1.00 33.21 C ATOM 40 O ARG A 4 3.469 2.153 -6.691 1.00 21.45 O ATOM 41 CB ARG A 4 0.709 1.157 -6.435 1.00 4.51 C ATOM 42 CG ARG A 4 -0.199 1.437 -7.621 1.00 10.31 C ATOM 43 CD ARG A 4 -0.730 0.150 -8.232 1.00 21.11 C ATOM 44 NE ARG A 4 -2.182 0.175 -8.386 1.00 0.31 N ATOM 45 CZ ARG A 4 -2.806 0.824 -9.362 1.00 52.34 C ATOM 46 NH1 ARG A 4 -2.109 1.498 -10.267 1.00 61.50 N1+ ATOM 47 NH2 ARG A 4 -4.131 0.800 -9.436 1.00 1.33 N ATOM 0 H ARG A 4 1.526 -1.014 -5.211 1.00 15.14 H new ATOM 0 HA ARG A 4 1.982 0.189 -7.868 1.00 65.54 H new ATOM 0 HB2 ARG A 4 0.135 0.648 -5.661 1.00 4.51 H new ATOM 0 HB3 ARG A 4 1.044 2.105 -6.013 1.00 4.51 H new ATOM 0 HG2 ARG A 4 -1.034 2.061 -7.302 1.00 10.31 H new ATOM 0 HG3 ARG A 4 0.350 2.000 -8.376 1.00 10.31 H new ATOM 0 HD2 ARG A 4 -0.265 -0.008 -9.205 1.00 21.11 H new ATOM 0 HD3 ARG A 4 -0.447 -0.694 -7.603 1.00 21.11 H new ATOM 0 HE ARG A 4 -2.748 -0.334 -7.707 1.00 0.31 H new ATOM 0 HH11 ARG A 4 -1.091 1.519 -10.215 1.00 61.50 H new ATOM 0 HH12 ARG A 4 -2.591 1.995 -11.015 1.00 61.50 H new ATOM 0 HH21 ARG A 4 -4.671 0.283 -8.743 1.00 1.33 H new ATOM 0 HH22 ARG A 4 -4.609 1.299 -10.186 1.00 1.33 H new ATOM 61 N PHE A 5 3.986 0.318 -5.495 1.00 61.23 N ATOM 62 CA PHE A 5 5.229 0.874 -4.974 1.00 1.12 C ATOM 63 C PHE A 5 6.425 0.029 -5.402 1.00 21.32 C ATOM 64 O PHE A 5 7.548 0.525 -5.498 1.00 54.44 O ATOM 65 CB PHE A 5 5.173 0.962 -3.447 1.00 75.03 C ATOM 66 CG PHE A 5 4.570 2.242 -2.942 1.00 45.15 C ATOM 67 CD1 PHE A 5 3.305 2.635 -3.347 1.00 70.13 C ATOM 68 CD2 PHE A 5 5.270 3.053 -2.063 1.00 64.15 C ATOM 69 CE1 PHE A 5 2.748 3.812 -2.884 1.00 51.23 C ATOM 70 CE2 PHE A 5 4.718 4.231 -1.597 1.00 23.21 C ATOM 71 CZ PHE A 5 3.456 4.612 -2.009 1.00 21.43 C ATOM 0 H PHE A 5 3.781 -0.629 -5.175 1.00 61.23 H new ATOM 0 HA PHE A 5 5.349 1.876 -5.385 1.00 1.12 H new ATOM 0 HB2 PHE A 5 4.595 0.121 -3.064 1.00 75.03 H new ATOM 0 HB3 PHE A 5 6.183 0.863 -3.048 1.00 75.03 H new ATOM 0 HD1 PHE A 5 2.747 2.014 -4.033 1.00 70.13 H new ATOM 0 HD2 PHE A 5 6.258 2.761 -1.739 1.00 64.15 H new ATOM 0 HE1 PHE A 5 1.760 4.106 -3.206 1.00 51.23 H new ATOM 0 HE2 PHE A 5 5.273 4.853 -0.911 1.00 23.21 H new ATOM 0 HZ PHE A 5 3.024 5.533 -1.648 1.00 21.43 H new ATOM 81 N TYR A 6 6.176 -1.251 -5.656 1.00 63.13 N ATOM 82 CA TYR A 6 7.232 -2.167 -6.070 1.00 62.41 C ATOM 83 C TYR A 6 7.243 -2.337 -7.586 1.00 73.52 C ATOM 84 O TYR A 6 8.233 -2.784 -8.165 1.00 53.21 O ATOM 85 CB TYR A 6 7.050 -3.527 -5.394 1.00 72.55 C ATOM 86 CG TYR A 6 7.017 -3.454 -3.885 1.00 13.04 C ATOM 87 CD1 TYR A 6 7.685 -2.443 -3.204 1.00 72.31 C ATOM 88 CD2 TYR A 6 6.318 -4.395 -3.139 1.00 25.25 C ATOM 89 CE1 TYR A 6 7.658 -2.372 -1.825 1.00 21.43 C ATOM 90 CE2 TYR A 6 6.285 -4.331 -1.759 1.00 70.20 C ATOM 91 CZ TYR A 6 6.956 -3.318 -1.107 1.00 25.23 C ATOM 92 OH TYR A 6 6.927 -3.252 0.267 1.00 13.14 O ATOM 0 H TYR A 6 5.252 -1.678 -5.582 1.00 63.13 H new ATOM 0 HA TYR A 6 8.188 -1.741 -5.764 1.00 62.41 H new ATOM 0 HB2 TYR A 6 6.123 -3.978 -5.748 1.00 72.55 H new ATOM 0 HB3 TYR A 6 7.862 -4.187 -5.700 1.00 72.55 H new ATOM 0 HD1 TYR A 6 8.235 -1.700 -3.763 1.00 72.31 H new ATOM 0 HD2 TYR A 6 5.792 -5.190 -3.646 1.00 25.25 H new ATOM 0 HE1 TYR A 6 8.183 -1.580 -1.312 1.00 21.43 H new ATOM 0 HE2 TYR A 6 5.737 -5.070 -1.194 1.00 70.20 H new ATOM 0 HH TYR A 6 6.003 -3.347 0.580 1.00 13.14 H new ATOM 102 N ALA A 7 6.133 -1.977 -8.223 1.00 62.41 N ATOM 103 CA ALA A 7 6.014 -2.087 -9.672 1.00 20.43 C ATOM 104 C ALA A 7 5.801 -0.719 -10.310 1.00 71.24 C ATOM 105 O ALA A 7 6.102 -0.520 -11.487 1.00 33.31 O ATOM 106 CB ALA A 7 4.874 -3.026 -10.038 1.00 20.23 C ATOM 0 H ALA A 7 5.304 -1.607 -7.758 1.00 62.41 H new ATOM 0 HA ALA A 7 6.947 -2.498 -10.059 1.00 20.43 H new ATOM 0 HB1 ALA A 7 4.797 -3.099 -11.123 1.00 20.23 H new ATOM 0 HB2 ALA A 7 5.068 -4.014 -9.621 1.00 20.23 H new ATOM 0 HB3 ALA A 7 3.939 -2.639 -9.633 1.00 20.23 H new ATOM 112 N GLU A 8 5.280 0.220 -9.527 1.00 33.10 N ATOM 113 CA GLU A 8 5.024 1.569 -10.019 1.00 22.33 C ATOM 114 C GLU A 8 6.089 2.541 -9.518 1.00 74.11 C ATOM 115 O GLU A 8 6.159 3.686 -9.966 1.00 2.14 O ATOM 116 CB GLU A 8 3.638 2.042 -9.578 1.00 14.12 C ATOM 117 CG GLU A 8 2.632 2.124 -10.714 1.00 65.23 C ATOM 118 CD GLU A 8 2.289 0.763 -11.289 1.00 25.03 C ATOM 119 OE1 GLU A 8 1.957 0.694 -12.490 1.00 75.25 O ATOM 120 OE2 GLU A 8 2.354 -0.232 -10.537 1.00 75.13 O1- ATOM 0 H GLU A 8 5.027 0.072 -8.550 1.00 33.10 H new ATOM 0 HA GLU A 8 5.062 1.545 -11.108 1.00 22.33 H new ATOM 0 HB2 GLU A 8 3.257 1.363 -8.815 1.00 14.12 H new ATOM 0 HB3 GLU A 8 3.729 3.024 -9.113 1.00 14.12 H new ATOM 0 HG2 GLU A 8 1.721 2.602 -10.354 1.00 65.23 H new ATOM 0 HG3 GLU A 8 3.033 2.758 -11.505 1.00 65.23 H new ATOM 127 N HIS A 9 6.915 2.076 -8.586 1.00 51.33 N ATOM 128 CA HIS A 9 7.976 2.904 -8.024 1.00 11.13 C ATOM 129 C HIS A 9 9.322 2.190 -8.103 1.00 51.33 C ATOM 130 O HIS A 9 10.289 2.593 -7.456 1.00 44.31 O ATOM 131 CB HIS A 9 7.659 3.259 -6.571 1.00 33.24 C ATOM 132 CG HIS A 9 7.893 4.701 -6.241 1.00 71.03 C ATOM 133 ND1 HIS A 9 7.278 5.736 -6.914 1.00 21.03 N ATOM 134 CD2 HIS A 9 8.679 5.278 -5.303 1.00 1.42 C ATOM 135 CE1 HIS A 9 7.677 6.888 -6.404 1.00 64.34 C ATOM 136 NE2 HIS A 9 8.528 6.638 -5.425 1.00 35.30 N ATOM 0 H HIS A 9 6.870 1.131 -8.204 1.00 51.33 H new ATOM 0 HA HIS A 9 8.036 3.821 -8.610 1.00 11.13 H new ATOM 0 HB2 HIS A 9 6.618 3.012 -6.364 1.00 33.24 H new ATOM 0 HB3 HIS A 9 8.270 2.641 -5.913 1.00 33.24 H new ATOM 0 HD2 HIS A 9 9.308 4.765 -4.591 1.00 1.42 H new ATOM 0 HE1 HIS A 9 7.361 7.867 -6.732 1.00 64.34 H new ATOM 0 HE2 HIS A 9 8.997 7.340 -4.853 1.00 35.30 H new ATOM 144 N LEU A 10 9.377 1.128 -8.900 1.00 13.54 N ATOM 145 CA LEU A 10 10.604 0.357 -9.063 1.00 1.10 C ATOM 146 C LEU A 10 10.910 0.127 -10.539 1.00 42.14 C ATOM 147 O LEU A 10 12.054 0.258 -10.974 1.00 22.22 O ATOM 148 CB LEU A 10 10.486 -0.986 -8.340 1.00 1.54 C ATOM 149 CG LEU A 10 11.696 -1.407 -7.506 1.00 23.34 C ATOM 150 CD1 LEU A 10 11.255 -2.216 -6.295 1.00 41.44 C ATOM 151 CD2 LEU A 10 12.676 -2.205 -8.354 1.00 4.15 C ATOM 0 H LEU A 10 8.586 0.782 -9.443 1.00 13.54 H new ATOM 0 HA LEU A 10 11.423 0.928 -8.625 1.00 1.10 H new ATOM 0 HB2 LEU A 10 9.614 -0.949 -7.686 1.00 1.54 H new ATOM 0 HB3 LEU A 10 10.295 -1.760 -9.083 1.00 1.54 H new ATOM 0 HG LEU A 10 12.200 -0.508 -7.152 1.00 23.34 H new ATOM 0 HD11 LEU A 10 12.130 -2.507 -5.713 1.00 41.44 H new ATOM 0 HD12 LEU A 10 10.592 -1.612 -5.676 1.00 41.44 H new ATOM 0 HD13 LEU A 10 10.727 -3.110 -6.627 1.00 41.44 H new ATOM 0 HD21 LEU A 10 13.531 -2.496 -7.744 1.00 4.15 H new ATOM 0 HD22 LEU A 10 12.182 -3.098 -8.737 1.00 4.15 H new ATOM 0 HD23 LEU A 10 13.017 -1.593 -9.189 1.00 4.15 H new ATOM 163 N MET A 11 9.880 -0.214 -11.306 1.00 34.21 N ATOM 164 CA MET A 11 10.038 -0.460 -12.735 1.00 5.34 C ATOM 165 C MET A 11 10.357 0.835 -13.477 1.00 34.45 C ATOM 166 O MET A 11 11.402 0.973 -14.113 1.00 35.31 O ATOM 167 CB MET A 11 8.769 -1.092 -13.309 1.00 45.05 C ATOM 168 CG MET A 11 8.994 -2.472 -13.905 1.00 23.53 C ATOM 169 SD MET A 11 8.966 -3.778 -12.661 1.00 44.13 S ATOM 170 CE MET A 11 10.237 -4.872 -13.291 1.00 20.24 C ATOM 0 H MET A 11 8.926 -0.326 -10.962 1.00 34.21 H new ATOM 0 HA MET A 11 10.871 -1.150 -12.870 1.00 5.34 H new ATOM 0 HB2 MET A 11 8.020 -1.163 -12.521 1.00 45.05 H new ATOM 0 HB3 MET A 11 8.361 -0.435 -14.078 1.00 45.05 H new ATOM 0 HG2 MET A 11 8.226 -2.671 -14.652 1.00 23.53 H new ATOM 0 HG3 MET A 11 9.953 -2.488 -14.422 1.00 23.53 H new ATOM 0 HE1 MET A 11 10.339 -5.731 -12.628 1.00 20.24 H new ATOM 0 HE2 MET A 11 9.961 -5.214 -14.288 1.00 20.24 H new ATOM 0 HE3 MET A 11 11.186 -4.337 -13.340 1.00 20.24 H new ATOM 180 N PRO A 12 9.436 1.806 -13.395 1.00 12.53 N ATOM 181 CA PRO A 12 9.597 3.107 -14.052 1.00 74.33 C ATOM 182 C PRO A 12 10.689 3.952 -13.406 1.00 15.24 C ATOM 183 O PRO A 12 11.054 5.011 -13.918 1.00 22.13 O ATOM 184 CB PRO A 12 8.229 3.769 -13.869 1.00 33.43 C ATOM 185 CG PRO A 12 7.657 3.125 -12.653 1.00 13.52 C ATOM 186 CD PRO A 12 8.167 1.711 -12.654 1.00 30.04 C ATOM 0 HA PRO A 12 9.899 3.002 -15.094 1.00 74.33 H new ATOM 0 HB2 PRO A 12 8.325 4.847 -13.738 1.00 33.43 H new ATOM 0 HB3 PRO A 12 7.592 3.609 -14.739 1.00 33.43 H new ATOM 0 HG2 PRO A 12 7.967 3.651 -11.750 1.00 13.52 H new ATOM 0 HG3 PRO A 12 6.567 3.147 -12.676 1.00 13.52 H new ATOM 0 HD2 PRO A 12 8.320 1.338 -11.641 1.00 30.04 H new ATOM 0 HD3 PRO A 12 7.467 1.032 -13.141 1.00 30.04 H new ATOM 194 N THR A 13 11.207 3.478 -12.277 1.00 1.51 N ATOM 195 CA THR A 13 12.257 4.191 -11.560 1.00 63.12 C ATOM 196 C THR A 13 13.628 3.595 -11.859 1.00 3.22 C ATOM 197 O THR A 13 14.563 4.312 -12.218 1.00 43.10 O ATOM 198 CB THR A 13 12.018 4.162 -10.039 1.00 10.32 C ATOM 199 OG1 THR A 13 10.867 4.947 -9.709 1.00 54.11 O ATOM 200 CG2 THR A 13 13.231 4.693 -9.290 1.00 42.21 C ATOM 0 H THR A 13 10.916 2.604 -11.840 1.00 1.51 H new ATOM 0 HA THR A 13 12.230 5.225 -11.905 1.00 63.12 H new ATOM 0 HB THR A 13 11.850 3.127 -9.740 1.00 10.32 H new ATOM 0 HG1 THR A 13 10.721 4.922 -8.740 1.00 54.11 H new ATOM 0 HG21 THR A 13 13.038 4.663 -8.218 1.00 42.21 H new ATOM 0 HG22 THR A 13 14.100 4.076 -9.520 1.00 42.21 H new ATOM 0 HG23 THR A 13 13.425 5.721 -9.595 1.00 42.21 H new ATOM 208 N LEU A 14 13.742 2.280 -11.709 1.00 10.11 N ATOM 209 CA LEU A 14 15.000 1.587 -11.965 1.00 32.12 C ATOM 210 C LEU A 14 15.178 1.314 -13.455 1.00 10.40 C ATOM 211 O LEU A 14 16.300 1.165 -13.938 1.00 0.11 O ATOM 212 CB LEU A 14 15.048 0.272 -11.185 1.00 31.20 C ATOM 213 CG LEU A 14 16.377 -0.056 -10.503 1.00 14.11 C ATOM 214 CD1 LEU A 14 16.347 0.372 -9.044 1.00 22.43 C ATOM 215 CD2 LEU A 14 16.684 -1.542 -10.619 1.00 54.21 C ATOM 0 H LEU A 14 12.979 1.672 -11.411 1.00 10.11 H new ATOM 0 HA LEU A 14 15.815 2.230 -11.632 1.00 32.12 H new ATOM 0 HB2 LEU A 14 14.268 0.296 -10.424 1.00 31.20 H new ATOM 0 HB3 LEU A 14 14.803 -0.541 -11.868 1.00 31.20 H new ATOM 0 HG LEU A 14 17.169 0.498 -11.007 1.00 14.11 H new ATOM 0 HD11 LEU A 14 17.301 0.131 -8.574 1.00 22.43 H new ATOM 0 HD12 LEU A 14 16.174 1.446 -8.984 1.00 22.43 H new ATOM 0 HD13 LEU A 14 15.545 -0.154 -8.527 1.00 22.43 H new ATOM 0 HD21 LEU A 14 17.633 -1.757 -10.128 1.00 54.21 H new ATOM 0 HD22 LEU A 14 15.890 -2.116 -10.141 1.00 54.21 H new ATOM 0 HD23 LEU A 14 16.749 -1.819 -11.671 1.00 54.21 H new ATOM 227 N GLN A 15 14.064 1.253 -14.177 1.00 41.25 N ATOM 228 CA GLN A 15 14.098 1.001 -15.613 1.00 62.31 C ATOM 229 C GLN A 15 13.255 2.024 -16.366 1.00 52.31 C ATOM 230 O GLN A 15 12.514 1.678 -17.285 1.00 33.42 O ATOM 231 CB GLN A 15 13.597 -0.412 -15.916 1.00 20.42 C ATOM 232 CG GLN A 15 14.511 -1.508 -15.390 1.00 52.30 C ATOM 233 CD GLN A 15 13.856 -2.345 -14.309 1.00 41.01 C ATOM 234 OE1 GLN A 15 13.939 -3.573 -14.323 1.00 64.44 O ATOM 235 NE2 GLN A 15 13.200 -1.683 -13.363 1.00 74.14 N ATOM 0 H GLN A 15 13.127 1.374 -13.792 1.00 41.25 H new ATOM 0 HA GLN A 15 15.131 1.092 -15.948 1.00 62.31 H new ATOM 0 HB2 GLN A 15 12.605 -0.538 -15.481 1.00 20.42 H new ATOM 0 HB3 GLN A 15 13.489 -0.527 -16.995 1.00 20.42 H new ATOM 0 HG2 GLN A 15 14.808 -2.155 -16.215 1.00 52.30 H new ATOM 0 HG3 GLN A 15 15.421 -1.058 -14.994 1.00 52.30 H new ATOM 0 HE21 GLN A 15 13.156 -0.664 -13.390 1.00 74.14 H new ATOM 0 HE22 GLN A 15 12.740 -2.193 -12.609 1.00 74.14 H new ATOM 244 N GLY A 16 13.373 3.288 -15.970 1.00 12.04 N ATOM 245 CA GLY A 16 12.614 4.342 -16.616 1.00 53.33 C ATOM 246 C GLY A 16 13.178 5.720 -16.333 1.00 40.40 C ATOM 247 O GLY A 16 13.150 6.600 -17.195 1.00 1.23 O ATOM 0 H GLY A 16 13.981 3.600 -15.213 1.00 12.04 H new ATOM 0 HA2 GLY A 16 12.604 4.171 -17.692 1.00 53.33 H new ATOM 0 HA3 GLY A 16 11.579 4.300 -16.277 1.00 53.33 H new ATOM 270 N LEU A 18 16.209 6.255 -15.827 1.00 3.42 N ATOM 271 CA LEU A 18 17.579 6.242 -16.329 1.00 21.14 C ATOM 272 C LEU A 18 17.744 5.205 -17.435 1.00 35.31 C ATOM 273 O LEU A 18 18.844 4.707 -17.674 1.00 72.12 O ATOM 274 CB LEU A 18 18.557 5.949 -15.190 1.00 5.02 C ATOM 275 CG LEU A 18 17.993 5.164 -14.005 1.00 62.33 C ATOM 276 CD1 LEU A 18 17.560 3.774 -14.444 1.00 71.44 C ATOM 277 CD2 LEU A 18 19.020 5.076 -12.886 1.00 22.51 C ATOM 0 HA LEU A 18 17.797 7.226 -16.744 1.00 21.14 H new ATOM 0 HB2 LEU A 18 19.402 5.395 -15.598 1.00 5.02 H new ATOM 0 HB3 LEU A 18 18.946 6.897 -14.819 1.00 5.02 H new ATOM 0 HG LEU A 18 17.118 5.693 -13.627 1.00 62.33 H new ATOM 0 HD11 LEU A 18 17.161 3.230 -13.588 1.00 71.44 H new ATOM 0 HD12 LEU A 18 16.790 3.858 -15.211 1.00 71.44 H new ATOM 0 HD13 LEU A 18 18.418 3.236 -14.848 1.00 71.44 H new ATOM 0 HD21 LEU A 18 18.601 4.514 -12.051 1.00 22.51 H new ATOM 0 HD22 LEU A 18 19.914 4.571 -13.252 1.00 22.51 H new ATOM 0 HD23 LEU A 18 19.282 6.080 -12.552 1.00 22.51 H new ATOM 289 N ASP A 19 16.643 4.885 -18.107 1.00 43.23 N ATOM 290 CA ASP A 19 16.666 3.910 -19.192 1.00 11.25 C ATOM 291 C ASP A 19 17.141 4.553 -20.491 1.00 1.23 C ATOM 292 O ASP A 19 16.926 5.740 -20.740 1.00 31.51 O ATOM 293 CB ASP A 19 15.277 3.301 -19.388 1.00 14.54 C ATOM 294 CG ASP A 19 15.170 1.904 -18.810 1.00 20.13 C ATOM 295 OD1 ASP A 19 14.222 1.179 -19.180 1.00 5.12 O ATOM 296 OD2 ASP A 19 16.035 1.535 -17.988 1.00 74.31 O1- ATOM 0 H ASP A 19 15.724 5.286 -17.920 1.00 43.23 H new ATOM 0 HA ASP A 19 17.366 3.119 -18.922 1.00 11.25 H new ATOM 0 HB2 ASP A 19 14.532 3.943 -18.918 1.00 14.54 H new ATOM 0 HB3 ASP A 19 15.044 3.269 -20.452 1.00 14.54 H new ATOM 301 N PRO A 20 17.804 3.754 -21.339 1.00 63.51 N ATOM 302 CA PRO A 20 18.325 4.223 -22.627 1.00 15.23 C ATOM 303 C PRO A 20 17.213 4.525 -23.626 1.00 32.02 C ATOM 304 O PRO A 20 17.468 5.039 -24.714 1.00 54.22 O ATOM 305 CB PRO A 20 19.177 3.049 -23.114 1.00 44.31 C ATOM 306 CG PRO A 20 18.594 1.853 -22.444 1.00 42.40 C ATOM 307 CD PRO A 20 18.097 2.329 -21.107 1.00 51.11 C ATOM 0 HA PRO A 20 18.879 5.156 -22.527 1.00 15.23 H new ATOM 0 HB2 PRO A 20 19.136 2.954 -24.199 1.00 44.31 H new ATOM 0 HB3 PRO A 20 20.225 3.182 -22.845 1.00 44.31 H new ATOM 0 HG2 PRO A 20 17.781 1.432 -23.035 1.00 42.40 H new ATOM 0 HG3 PRO A 20 19.342 1.069 -22.326 1.00 42.40 H new ATOM 0 HD2 PRO A 20 17.209 1.782 -20.791 1.00 51.11 H new ATOM 0 HD3 PRO A 20 18.848 2.195 -20.328 1.00 51.11 H new ATOM 315 N GLU A 21 15.980 4.202 -23.248 1.00 31.02 N ATOM 316 CA GLU A 21 14.830 4.440 -24.112 1.00 14.43 C ATOM 317 C GLU A 21 13.772 5.272 -23.392 1.00 73.10 C ATOM 318 O GLU A 21 12.968 5.956 -24.025 1.00 74.33 O ATOM 319 CB GLU A 21 14.225 3.112 -24.571 1.00 13.20 C ATOM 320 CG GLU A 21 14.094 2.086 -23.458 1.00 61.23 C ATOM 321 CD GLU A 21 13.595 0.744 -23.958 1.00 64.20 C ATOM 322 OE1 GLU A 21 13.038 -0.022 -23.144 1.00 23.03 O ATOM 323 OE2 GLU A 21 13.762 0.459 -25.162 1.00 41.23 O1- ATOM 0 H GLU A 21 15.752 3.775 -22.350 1.00 31.02 H new ATOM 0 HA GLU A 21 15.173 4.995 -24.985 1.00 14.43 H new ATOM 0 HB2 GLU A 21 13.240 3.300 -24.999 1.00 13.20 H new ATOM 0 HB3 GLU A 21 14.844 2.696 -25.366 1.00 13.20 H new ATOM 0 HG2 GLU A 21 15.062 1.953 -22.976 1.00 61.23 H new ATOM 0 HG3 GLU A 21 13.409 2.464 -22.699 1.00 61.23 H new ATOM 330 N SER A 22 13.779 5.207 -22.064 1.00 52.14 N ATOM 331 CA SER A 22 12.817 5.950 -21.258 1.00 24.43 C ATOM 332 C SER A 22 13.424 7.257 -20.756 1.00 71.31 C ATOM 333 O SER A 22 12.781 8.306 -20.791 1.00 62.52 O ATOM 334 CB SER A 22 12.352 5.102 -20.072 1.00 41.01 C ATOM 335 OG SER A 22 10.982 4.762 -20.195 1.00 11.12 O ATOM 0 H SER A 22 14.440 4.648 -21.524 1.00 52.14 H new ATOM 0 HA SER A 22 11.958 6.186 -21.886 1.00 24.43 H new ATOM 0 HB2 SER A 22 12.952 4.194 -20.013 1.00 41.01 H new ATOM 0 HB3 SER A 22 12.512 5.650 -19.144 1.00 41.01 H new ATOM 0 HG SER A 22 10.709 4.219 -19.426 1.00 11.12 H new ATOM 341 N ALA A 23 14.666 7.184 -20.289 1.00 42.54 N ATOM 342 CA ALA A 23 15.361 8.361 -19.781 1.00 72.22 C ATOM 343 C ALA A 23 15.977 9.168 -20.919 1.00 4.25 C ATOM 344 O ALA A 23 16.130 10.386 -20.817 1.00 54.03 O ATOM 345 CB ALA A 23 16.432 7.950 -18.782 1.00 10.44 C ATOM 0 H ALA A 23 15.211 6.323 -20.252 1.00 42.54 H new ATOM 0 HA ALA A 23 14.632 8.994 -19.275 1.00 72.22 H new ATOM 0 HB1 ALA A 23 16.943 8.838 -18.411 1.00 10.44 H new ATOM 0 HB2 ALA A 23 15.969 7.423 -17.948 1.00 10.44 H new ATOM 0 HB3 ALA A 23 17.153 7.294 -19.270 1.00 10.44 H new ATOM 351 N HIS A 24 16.332 8.482 -22.001 1.00 15.42 N ATOM 352 CA HIS A 24 16.933 9.137 -23.158 1.00 31.45 C ATOM 353 C HIS A 24 15.899 9.971 -23.908 1.00 3.21 C ATOM 354 O HIS A 24 16.194 11.074 -24.369 1.00 63.22 O ATOM 355 CB HIS A 24 17.545 8.097 -24.097 1.00 22.03 C ATOM 356 CG HIS A 24 17.266 8.360 -25.545 1.00 21.35 C ATOM 357 ND1 HIS A 24 18.148 9.021 -26.373 1.00 13.30 N ATOM 358 CD2 HIS A 24 16.196 8.044 -26.311 1.00 43.03 C ATOM 359 CE1 HIS A 24 17.632 9.103 -27.586 1.00 74.23 C ATOM 360 NE2 HIS A 24 16.448 8.517 -27.576 1.00 31.12 N ATOM 0 H HIS A 24 16.214 7.474 -22.101 1.00 15.42 H new ATOM 0 HA HIS A 24 17.720 9.802 -22.801 1.00 31.45 H new ATOM 0 HB2 HIS A 24 18.624 8.070 -23.942 1.00 22.03 H new ATOM 0 HB3 HIS A 24 17.160 7.111 -23.834 1.00 22.03 H new ATOM 0 HD2 HIS A 24 15.310 7.518 -25.988 1.00 43.03 H new ATOM 0 HE1 HIS A 24 18.099 9.570 -28.441 1.00 74.23 H new ATOM 0 HE2 HIS A 24 15.823 8.430 -28.377 1.00 31.12 H new ATOM 368 N ARG A 25 14.688 9.437 -24.027 1.00 0.55 N ATOM 369 CA ARG A 25 13.612 10.132 -24.723 1.00 11.22 C ATOM 370 C ARG A 25 13.156 11.357 -23.935 1.00 32.43 C ATOM 371 O ARG A 25 12.876 12.409 -24.510 1.00 12.45 O ATOM 372 CB ARG A 25 12.429 9.188 -24.949 1.00 44.41 C ATOM 373 CG ARG A 25 11.862 8.604 -23.666 1.00 25.13 C ATOM 374 CD ARG A 25 10.678 7.692 -23.944 1.00 54.35 C ATOM 375 NE ARG A 25 9.408 8.411 -23.881 1.00 74.33 N ATOM 376 CZ ARG A 25 8.223 7.810 -23.889 1.00 54.52 C ATOM 377 NH1 ARG A 25 8.146 6.489 -23.957 1.00 32.43 N1+ ATOM 378 NH2 ARG A 25 7.111 8.533 -23.829 1.00 22.11 N ATOM 0 H ARG A 25 14.427 8.526 -23.651 1.00 0.55 H new ATOM 0 HA ARG A 25 13.993 10.464 -25.689 1.00 11.22 H new ATOM 0 HB2 ARG A 25 11.640 9.727 -25.473 1.00 44.41 H new ATOM 0 HB3 ARG A 25 12.745 8.373 -25.601 1.00 44.41 H new ATOM 0 HG2 ARG A 25 12.639 8.044 -23.145 1.00 25.13 H new ATOM 0 HG3 ARG A 25 11.552 9.412 -23.003 1.00 25.13 H new ATOM 0 HD2 ARG A 25 10.791 7.241 -24.930 1.00 54.35 H new ATOM 0 HD3 ARG A 25 10.670 6.877 -23.220 1.00 54.35 H new ATOM 0 HE ARG A 25 9.432 9.429 -23.828 1.00 74.33 H new ATOM 0 HH11 ARG A 25 8.998 5.930 -24.003 1.00 32.43 H new ATOM 0 HH12 ARG A 25 7.235 6.031 -23.963 1.00 32.43 H new ATOM 0 HH21 ARG A 25 7.166 9.550 -23.777 1.00 22.11 H new ATOM 0 HH22 ARG A 25 6.202 8.071 -23.835 1.00 22.11 H new ATOM 392 N LEU A 26 13.083 11.211 -22.616 1.00 52.43 N ATOM 393 CA LEU A 26 12.661 12.305 -21.748 1.00 41.43 C ATOM 394 C LEU A 26 13.794 13.305 -21.543 1.00 3.50 C ATOM 395 O LEU A 26 13.566 14.440 -21.126 1.00 12.51 O ATOM 396 CB LEU A 26 12.196 11.760 -20.397 1.00 12.11 C ATOM 397 CG LEU A 26 10.806 12.203 -19.937 1.00 23.40 C ATOM 398 CD1 LEU A 26 10.344 11.366 -18.754 1.00 50.11 C ATOM 399 CD2 LEU A 26 10.809 13.681 -19.578 1.00 42.41 C ATOM 0 H LEU A 26 13.310 10.346 -22.125 1.00 52.43 H new ATOM 0 HA LEU A 26 11.830 12.819 -22.231 1.00 41.43 H new ATOM 0 HB2 LEU A 26 12.212 10.671 -20.442 1.00 12.11 H new ATOM 0 HB3 LEU A 26 12.920 12.058 -19.639 1.00 12.11 H new ATOM 0 HG LEU A 26 10.106 12.051 -20.759 1.00 23.40 H new ATOM 0 HD11 LEU A 26 9.353 11.695 -18.440 1.00 50.11 H new ATOM 0 HD12 LEU A 26 10.302 10.316 -19.045 1.00 50.11 H new ATOM 0 HD13 LEU A 26 11.045 11.486 -17.928 1.00 50.11 H new ATOM 0 HD21 LEU A 26 9.812 13.979 -19.253 1.00 42.41 H new ATOM 0 HD22 LEU A 26 11.521 13.858 -18.772 1.00 42.41 H new ATOM 0 HD23 LEU A 26 11.096 14.267 -20.451 1.00 42.41 H new ATOM 411 N ALA A 27 15.016 12.876 -21.841 1.00 4.51 N ATOM 412 CA ALA A 27 16.185 13.735 -21.693 1.00 13.41 C ATOM 413 C ALA A 27 16.462 14.511 -22.976 1.00 60.02 C ATOM 414 O ALA A 27 16.613 15.733 -22.955 1.00 32.41 O ATOM 415 CB ALA A 27 17.401 12.909 -21.300 1.00 14.41 C ATOM 0 H ALA A 27 15.222 11.939 -22.186 1.00 4.51 H new ATOM 0 HA ALA A 27 15.978 14.455 -20.901 1.00 13.41 H new ATOM 0 HB1 ALA A 27 18.266 13.563 -21.193 1.00 14.41 H new ATOM 0 HB2 ALA A 27 17.208 12.405 -20.353 1.00 14.41 H new ATOM 0 HB3 ALA A 27 17.601 12.166 -22.072 1.00 14.41 H new ATOM 421 N VAL A 28 16.529 13.793 -24.093 1.00 50.42 N ATOM 422 CA VAL A 28 16.790 14.414 -25.386 1.00 54.43 C ATOM 423 C VAL A 28 15.840 15.580 -25.637 1.00 51.35 C ATOM 424 O VAL A 28 16.228 16.598 -26.211 1.00 62.13 O ATOM 425 CB VAL A 28 16.652 13.398 -26.535 1.00 71.21 C ATOM 426 CG1 VAL A 28 17.735 12.334 -26.440 1.00 30.03 C ATOM 427 CG2 VAL A 28 15.269 12.765 -26.523 1.00 32.31 C ATOM 0 H VAL A 28 16.406 12.781 -24.128 1.00 50.42 H new ATOM 0 HA VAL A 28 17.815 14.783 -25.359 1.00 54.43 H new ATOM 0 HB VAL A 28 16.777 13.926 -27.480 1.00 71.21 H new ATOM 0 HG11 VAL A 28 17.621 11.625 -27.260 1.00 30.03 H new ATOM 0 HG12 VAL A 28 18.715 12.806 -26.502 1.00 30.03 H new ATOM 0 HG13 VAL A 28 17.645 11.807 -25.490 1.00 30.03 H new ATOM 0 HG21 VAL A 28 15.189 12.050 -27.342 1.00 32.31 H new ATOM 0 HG22 VAL A 28 15.113 12.250 -25.575 1.00 32.31 H new ATOM 0 HG23 VAL A 28 14.513 13.541 -26.644 1.00 32.31 H new ATOM 437 N ARG A 29 14.593 15.425 -25.203 1.00 64.15 N ATOM 438 CA ARG A 29 13.587 16.464 -25.383 1.00 52.20 C ATOM 439 C ARG A 29 13.970 17.730 -24.622 1.00 24.21 C ATOM 440 O ARG A 29 13.759 18.844 -25.102 1.00 63.32 O ATOM 441 CB ARG A 29 12.220 15.967 -24.911 1.00 35.35 C ATOM 442 CG ARG A 29 12.230 15.408 -23.497 1.00 12.10 C ATOM 443 CD ARG A 29 10.828 15.050 -23.029 1.00 71.23 C ATOM 444 NE ARG A 29 9.977 16.229 -22.898 1.00 54.21 N ATOM 445 CZ ARG A 29 8.844 16.244 -22.205 1.00 13.34 C ATOM 446 NH1 ARG A 29 8.429 15.149 -21.583 1.00 13.44 N1+ ATOM 447 NH2 ARG A 29 8.124 17.356 -22.132 1.00 12.52 N ATOM 0 H ARG A 29 14.256 14.590 -24.724 1.00 64.15 H new ATOM 0 HA ARG A 29 13.533 16.702 -26.445 1.00 52.20 H new ATOM 0 HB2 ARG A 29 11.506 16.789 -24.963 1.00 35.35 H new ATOM 0 HB3 ARG A 29 11.867 15.195 -25.595 1.00 35.35 H new ATOM 0 HG2 ARG A 29 12.864 14.522 -23.459 1.00 12.10 H new ATOM 0 HG3 ARG A 29 12.665 16.141 -22.818 1.00 12.10 H new ATOM 0 HD2 ARG A 29 10.377 14.354 -23.736 1.00 71.23 H new ATOM 0 HD3 ARG A 29 10.886 14.537 -22.069 1.00 71.23 H new ATOM 0 HE ARG A 29 10.268 17.088 -23.364 1.00 54.21 H new ATOM 0 HH11 ARG A 29 8.980 14.292 -21.636 1.00 13.44 H new ATOM 0 HH12 ARG A 29 7.559 15.163 -21.051 1.00 13.44 H new ATOM 0 HH21 ARG A 29 8.440 18.201 -22.608 1.00 12.52 H new ATOM 0 HH22 ARG A 29 7.254 17.366 -21.600 1.00 12.52 H new ATOM 461 N PHE A 30 14.534 17.551 -23.432 1.00 64.51 N ATOM 462 CA PHE A 30 14.946 18.678 -22.604 1.00 25.33 C ATOM 463 C PHE A 30 16.315 19.198 -23.035 1.00 32.34 C ATOM 464 O PHE A 30 16.648 20.363 -22.813 1.00 74.45 O ATOM 465 CB PHE A 30 14.985 18.268 -21.130 1.00 61.31 C ATOM 466 CG PHE A 30 13.662 17.787 -20.607 1.00 12.23 C ATOM 467 CD1 PHE A 30 13.604 16.846 -19.592 1.00 33.13 C ATOM 468 CD2 PHE A 30 12.476 18.277 -21.130 1.00 71.42 C ATOM 469 CE1 PHE A 30 12.388 16.402 -19.107 1.00 74.14 C ATOM 470 CE2 PHE A 30 11.257 17.837 -20.650 1.00 30.33 C ATOM 471 CZ PHE A 30 11.213 16.897 -19.638 1.00 13.30 C ATOM 0 H PHE A 30 14.716 16.636 -23.020 1.00 64.51 H new ATOM 0 HA PHE A 30 14.216 19.477 -22.733 1.00 25.33 H new ATOM 0 HB2 PHE A 30 15.727 17.480 -21.000 1.00 61.31 H new ATOM 0 HB3 PHE A 30 15.315 19.118 -20.533 1.00 61.31 H new ATOM 0 HD1 PHE A 30 14.520 16.455 -19.175 1.00 33.13 H new ATOM 0 HD2 PHE A 30 12.505 19.011 -21.922 1.00 71.42 H new ATOM 0 HE1 PHE A 30 12.357 15.669 -18.314 1.00 74.14 H new ATOM 0 HE2 PHE A 30 10.340 18.227 -21.065 1.00 30.33 H new ATOM 0 HZ PHE A 30 10.261 16.550 -19.263 1.00 13.30 H new