USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 237 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 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc=-0.00246 X(o=-0.0025,f=-0.098) USER MOD Single : A 12 ASN : amide:sc= 0.533 K(o=0.53,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -84:sc= 1.21 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 2.375 -0.209 0.393 1.00 70.35 N ATOM 2 CA TRP A 1 2.922 -0.226 -0.960 1.00 35.13 C ATOM 3 C TRP A 1 2.378 0.938 -1.781 1.00 71.31 C ATOM 4 O TRP A 1 1.198 0.964 -2.130 1.00 52.55 O ATOM 5 CB TRP A 1 2.591 -1.551 -1.649 1.00 23.12 C ATOM 6 CG TRP A 1 3.731 -2.104 -2.450 1.00 30.10 C ATOM 7 CD1 TRP A 1 3.741 -2.361 -3.791 1.00 43.23 C ATOM 8 CD2 TRP A 1 5.025 -2.470 -1.959 1.00 63.04 C ATOM 9 NE1 TRP A 1 4.964 -2.864 -4.164 1.00 62.41 N ATOM 10 CE2 TRP A 1 5.770 -2.940 -3.059 1.00 32.31 C ATOM 11 CE3 TRP A 1 5.628 -2.444 -0.699 1.00 65.32 C ATOM 12 CZ2 TRP A 1 7.084 -3.381 -2.933 1.00 65.23 C ATOM 13 CZ3 TRP A 1 6.933 -2.883 -0.576 1.00 42.41 C ATOM 14 CH2 TRP A 1 7.650 -3.345 -1.688 1.00 20.23 C ATOM 0 H1 TRP A 1 2.759 -1.010 0.933 1.00 70.35 H new ATOM 0 H2 TRP A 1 2.636 0.682 0.862 1.00 70.35 H new ATOM 0 H3 TRP A 1 1.339 -0.286 0.350 1.00 70.35 H new ATOM 0 HA TRP A 1 4.005 -0.122 -0.889 1.00 35.13 H new ATOM 0 HB2 TRP A 1 2.298 -2.281 -0.895 1.00 23.12 H new ATOM 0 HB3 TRP A 1 1.732 -1.407 -2.304 1.00 23.12 H new ATOM 0 HD1 TRP A 1 2.910 -2.194 -4.460 1.00 43.23 H new ATOM 0 HE1 TRP A 1 5.229 -3.137 -5.111 1.00 62.41 H new ATOM 0 HE3 TRP A 1 5.084 -2.087 0.163 1.00 65.32 H new ATOM 0 HZ2 TRP A 1 7.638 -3.739 -3.788 1.00 65.23 H new ATOM 0 HZ3 TRP A 1 7.408 -2.870 0.394 1.00 42.41 H new ATOM 0 HH2 TRP A 1 8.669 -3.679 -1.560 1.00 20.23 H new ATOM 25 N TRP A 2 3.245 1.897 -2.086 1.00 34.51 N ATOM 26 CA TRP A 2 2.850 3.063 -2.867 1.00 51.31 C ATOM 27 C TRP A 2 3.178 2.866 -4.343 1.00 52.50 C ATOM 28 O TRP A 2 2.600 3.523 -5.209 1.00 73.23 O ATOM 29 CB TRP A 2 3.550 4.317 -2.339 1.00 73.31 C ATOM 30 CG TRP A 2 4.440 4.971 -3.352 1.00 55.40 C ATOM 31 CD1 TRP A 2 4.172 6.103 -4.069 1.00 32.33 C ATOM 32 CD2 TRP A 2 5.739 4.533 -3.762 1.00 23.34 C ATOM 33 NE1 TRP A 2 5.227 6.394 -4.899 1.00 61.32 N ATOM 34 CE2 TRP A 2 6.202 5.446 -4.729 1.00 54.21 C ATOM 35 CE3 TRP A 2 6.559 3.459 -3.404 1.00 34.40 C ATOM 36 CZ2 TRP A 2 7.445 5.315 -5.342 1.00 10.41 C ATOM 37 CZ3 TRP A 2 7.792 3.330 -4.013 1.00 62.03 C ATOM 38 CH2 TRP A 2 8.226 4.254 -4.973 1.00 3.33 C ATOM 0 H TRP A 2 4.225 1.890 -1.804 1.00 34.51 H new ATOM 0 HA TRP A 2 1.772 3.188 -2.767 1.00 51.31 H new ATOM 0 HB2 TRP A 2 2.797 5.034 -2.011 1.00 73.31 H new ATOM 0 HB3 TRP A 2 4.142 4.052 -1.463 1.00 73.31 H new ATOM 0 HD1 TRP A 2 3.264 6.683 -3.994 1.00 32.33 H new ATOM 0 HE1 TRP A 2 5.277 7.187 -5.538 1.00 61.32 H new ATOM 0 HE3 TRP A 2 6.234 2.743 -2.664 1.00 34.40 H new ATOM 0 HZ2 TRP A 2 7.781 6.026 -6.083 1.00 10.41 H new ATOM 0 HZ3 TRP A 2 8.433 2.503 -3.745 1.00 62.03 H new ATOM 0 HH2 TRP A 2 9.196 4.126 -5.431 1.00 3.33 H new ATOM 49 N TRP A 3 4.107 1.960 -4.622 1.00 44.01 N ATOM 50 CA TRP A 3 4.511 1.677 -5.995 1.00 4.52 C ATOM 51 C TRP A 3 3.606 0.624 -6.623 1.00 32.01 C ATOM 52 O TRP A 3 3.955 0.012 -7.633 1.00 1.42 O ATOM 53 CB TRP A 3 5.966 1.206 -6.033 1.00 70.03 C ATOM 54 CG TRP A 3 6.780 1.876 -7.099 1.00 34.11 C ATOM 55 CD1 TRP A 3 6.657 3.164 -7.535 1.00 40.23 C ATOM 56 CD2 TRP A 3 7.839 1.290 -7.863 1.00 41.33 C ATOM 57 NE1 TRP A 3 7.577 3.415 -8.525 1.00 33.20 N ATOM 58 CE2 TRP A 3 8.314 2.282 -8.744 1.00 65.30 C ATOM 59 CE3 TRP A 3 8.434 0.026 -7.888 1.00 40.11 C ATOM 60 CZ2 TRP A 3 9.355 2.045 -9.639 1.00 12.34 C ATOM 61 CZ3 TRP A 3 9.466 -0.207 -8.777 1.00 2.02 C ATOM 62 CH2 TRP A 3 9.919 0.798 -9.642 1.00 13.44 C ATOM 0 H TRP A 3 4.595 1.408 -3.916 1.00 44.01 H new ATOM 0 HA TRP A 3 4.419 2.597 -6.572 1.00 4.52 H new ATOM 0 HB2 TRP A 3 6.426 1.393 -5.063 1.00 70.03 H new ATOM 0 HB3 TRP A 3 5.987 0.128 -6.193 1.00 70.03 H new ATOM 0 HD1 TRP A 3 5.942 3.880 -7.158 1.00 40.23 H new ATOM 0 HE1 TRP A 3 7.692 4.301 -9.017 1.00 33.20 H new ATOM 0 HE3 TRP A 3 8.093 -0.755 -7.224 1.00 40.11 H new ATOM 0 HZ2 TRP A 3 9.705 2.818 -10.307 1.00 12.34 H new ATOM 0 HZ3 TRP A 3 9.932 -1.181 -8.806 1.00 2.02 H new ATOM 0 HH2 TRP A 3 10.729 0.584 -10.324 1.00 13.44 H new ATOM 73 N LYS A 4 2.440 0.416 -6.020 1.00 3.14 N ATOM 74 CA LYS A 4 1.483 -0.563 -6.521 1.00 12.25 C ATOM 75 C LYS A 4 1.114 -0.270 -7.971 1.00 70.14 C ATOM 76 O LYS A 4 0.632 -1.147 -8.688 1.00 72.25 O ATOM 77 CB LYS A 4 0.222 -0.564 -5.653 1.00 1.31 C ATOM 78 CG LYS A 4 -0.277 -1.956 -5.306 1.00 44.13 C ATOM 79 CD LYS A 4 -1.142 -1.943 -4.058 1.00 35.23 C ATOM 80 CE LYS A 4 -2.589 -1.607 -4.386 1.00 31.20 C ATOM 81 NZ LYS A 4 -3.490 -2.775 -4.181 1.00 71.01 N ATOM 0 H LYS A 4 2.135 0.913 -5.183 1.00 3.14 H new ATOM 0 HA LYS A 4 1.950 -1.547 -6.475 1.00 12.25 H new ATOM 0 HB2 LYS A 4 0.426 -0.020 -4.731 1.00 1.31 H new ATOM 0 HB3 LYS A 4 -0.568 -0.023 -6.174 1.00 1.31 H new ATOM 0 HG2 LYS A 4 -0.849 -2.357 -6.142 1.00 44.13 H new ATOM 0 HG3 LYS A 4 0.573 -2.621 -5.154 1.00 44.13 H new ATOM 0 HD2 LYS A 4 -1.095 -2.917 -3.571 1.00 35.23 H new ATOM 0 HD3 LYS A 4 -0.750 -1.213 -3.350 1.00 35.23 H new ATOM 0 HE2 LYS A 4 -2.920 -0.779 -3.760 1.00 31.20 H new ATOM 0 HE3 LYS A 4 -2.658 -1.272 -5.421 1.00 31.20 H new ATOM 0 HZ1 LYS A 4 -4.467 -2.505 -4.415 1.00 71.01 H new ATOM 0 HZ2 LYS A 4 -3.190 -3.557 -4.797 1.00 71.01 H new ATOM 0 HZ3 LYS A 4 -3.444 -3.079 -3.188 1.00 71.01 H new ATOM 95 N TYR A 5 1.345 0.967 -8.398 1.00 31.44 N ATOM 96 CA TYR A 5 1.036 1.375 -9.763 1.00 31.41 C ATOM 97 C TYR A 5 1.780 0.506 -10.773 1.00 34.23 C ATOM 98 O TYR A 5 1.314 0.302 -11.893 1.00 70.51 O ATOM 99 CB TYR A 5 1.400 2.845 -9.973 1.00 1.33 C ATOM 100 CG TYR A 5 0.891 3.757 -8.880 1.00 14.34 C ATOM 101 CD1 TYR A 5 -0.435 3.707 -8.467 1.00 31.30 C ATOM 102 CD2 TYR A 5 1.736 4.669 -8.259 1.00 34.14 C ATOM 103 CE1 TYR A 5 -0.905 4.539 -7.469 1.00 62.42 C ATOM 104 CE2 TYR A 5 1.275 5.504 -7.259 1.00 31.32 C ATOM 105 CZ TYR A 5 -0.046 5.435 -6.868 1.00 51.11 C ATOM 106 OH TYR A 5 -0.510 6.264 -5.873 1.00 1.52 O ATOM 0 H TYR A 5 1.745 1.704 -7.818 1.00 31.44 H new ATOM 0 HA TYR A 5 -0.035 1.247 -9.920 1.00 31.41 H new ATOM 0 HB2 TYR A 5 2.484 2.937 -10.035 1.00 1.33 H new ATOM 0 HB3 TYR A 5 0.996 3.177 -10.929 1.00 1.33 H new ATOM 0 HD1 TYR A 5 -1.110 3.005 -8.934 1.00 31.30 H new ATOM 0 HD2 TYR A 5 2.771 4.726 -8.563 1.00 34.14 H new ATOM 0 HE1 TYR A 5 -1.939 4.488 -7.161 1.00 62.42 H new ATOM 0 HE2 TYR A 5 1.945 6.207 -6.786 1.00 31.32 H new ATOM 0 HH TYR A 5 0.221 6.833 -5.554 1.00 1.52 H new ATOM 116 N GLU A 6 2.938 -0.003 -10.366 1.00 23.13 N ATOM 117 CA GLU A 6 3.747 -0.850 -11.235 1.00 2.05 C ATOM 118 C GLU A 6 3.415 -2.324 -11.020 1.00 42.11 C ATOM 119 O GLU A 6 4.022 -3.203 -11.633 1.00 12.01 O ATOM 120 CB GLU A 6 5.236 -0.609 -10.977 1.00 0.51 C ATOM 121 CG GLU A 6 5.572 0.839 -10.661 1.00 42.35 C ATOM 122 CD GLU A 6 6.864 1.294 -11.313 1.00 20.53 C ATOM 123 OE1 GLU A 6 7.720 0.430 -11.597 1.00 21.43 O ATOM 124 OE2 GLU A 6 7.019 2.512 -11.538 1.00 62.21 O ATOM 0 H GLU A 6 3.337 0.156 -9.441 1.00 23.13 H new ATOM 0 HA GLU A 6 3.518 -0.590 -12.268 1.00 2.05 H new ATOM 0 HB2 GLU A 6 5.559 -1.238 -10.147 1.00 0.51 H new ATOM 0 HB3 GLU A 6 5.803 -0.922 -11.853 1.00 0.51 H new ATOM 0 HG2 GLU A 6 4.756 1.479 -10.996 1.00 42.35 H new ATOM 0 HG3 GLU A 6 5.651 0.962 -9.581 1.00 42.35 H new ATOM 131 N ILE A 7 2.449 -2.586 -10.146 1.00 41.52 N ATOM 132 CA ILE A 7 2.036 -3.952 -9.851 1.00 41.11 C ATOM 133 C ILE A 7 0.742 -4.304 -10.577 1.00 11.23 C ATOM 134 O ILE A 7 0.572 -5.424 -11.061 1.00 4.53 O ATOM 135 CB ILE A 7 1.838 -4.166 -8.339 1.00 22.11 C ATOM 136 CG1 ILE A 7 3.189 -4.363 -7.648 1.00 43.24 C ATOM 137 CG2 ILE A 7 0.930 -5.360 -8.088 1.00 32.35 C ATOM 138 CD1 ILE A 7 3.902 -5.631 -8.064 1.00 54.25 C ATOM 0 H ILE A 7 1.938 -1.870 -9.630 1.00 41.52 H new ATOM 0 HA ILE A 7 2.835 -4.606 -10.200 1.00 41.11 H new ATOM 0 HB ILE A 7 1.363 -3.278 -7.921 1.00 22.11 H new ATOM 0 HG12 ILE A 7 3.828 -3.508 -7.867 1.00 43.24 H new ATOM 0 HG13 ILE A 7 3.037 -4.379 -6.569 1.00 43.24 H new ATOM 0 HG21 ILE A 7 0.800 -5.499 -7.015 1.00 32.35 H new ATOM 0 HG22 ILE A 7 -0.040 -5.183 -8.552 1.00 32.35 H new ATOM 0 HG23 ILE A 7 1.379 -6.255 -8.517 1.00 32.35 H new ATOM 0 HD11 ILE A 7 4.852 -5.705 -7.535 1.00 54.25 H new ATOM 0 HD12 ILE A 7 3.282 -6.494 -7.819 1.00 54.25 H new ATOM 0 HD13 ILE A 7 4.086 -5.609 -9.138 1.00 54.25 H new ATOM 150 N THR A 8 -0.170 -3.339 -10.651 1.00 21.12 N ATOM 151 CA THR A 8 -1.449 -3.546 -11.318 1.00 10.01 C ATOM 152 C THR A 8 -1.258 -4.188 -12.687 1.00 25.51 C ATOM 153 O THR A 8 -2.118 -4.930 -13.163 1.00 12.30 O ATOM 154 CB THR A 8 -2.215 -2.220 -11.488 1.00 63.31 C ATOM 155 OG1 THR A 8 -1.605 -1.431 -12.516 1.00 33.02 O ATOM 156 CG2 THR A 8 -2.236 -1.436 -10.185 1.00 24.23 C ATOM 0 H THR A 8 -0.046 -2.406 -10.257 1.00 21.12 H new ATOM 0 HA THR A 8 -2.031 -4.215 -10.684 1.00 10.01 H new ATOM 0 HB THR A 8 -3.242 -2.452 -11.770 1.00 63.31 H new ATOM 0 HG1 THR A 8 -2.098 -0.591 -12.619 1.00 33.02 H new ATOM 0 HG21 THR A 8 -2.782 -0.504 -10.330 1.00 24.23 H new ATOM 0 HG22 THR A 8 -2.727 -2.028 -9.412 1.00 24.23 H new ATOM 0 HG23 THR A 8 -1.214 -1.214 -9.878 1.00 24.23 H new ATOM 164 N THR A 9 -0.123 -3.901 -13.317 1.00 42.32 N ATOM 165 CA THR A 9 0.182 -4.450 -14.632 1.00 75.13 C ATOM 166 C THR A 9 0.096 -5.972 -14.625 1.00 62.15 C ATOM 167 O THR A 9 -0.613 -6.567 -15.438 1.00 2.12 O ATOM 168 CB THR A 9 1.585 -4.028 -15.106 1.00 61.14 C ATOM 169 OG1 THR A 9 2.007 -4.862 -16.191 1.00 61.21 O ATOM 170 CG2 THR A 9 2.591 -4.120 -13.969 1.00 13.54 C ATOM 0 H THR A 9 0.601 -3.291 -12.937 1.00 42.32 H new ATOM 0 HA THR A 9 -0.561 -4.050 -15.322 1.00 75.13 H new ATOM 0 HB THR A 9 1.534 -2.992 -15.442 1.00 61.14 H new ATOM 0 HG1 THR A 9 2.899 -4.586 -16.488 1.00 61.21 H new ATOM 0 HG21 THR A 9 3.575 -3.817 -14.328 1.00 13.54 H new ATOM 0 HG22 THR A 9 2.283 -3.462 -13.156 1.00 13.54 H new ATOM 0 HG23 THR A 9 2.638 -5.147 -13.607 1.00 13.54 H new ATOM 178 N ILE A 10 0.822 -6.597 -13.704 1.00 52.41 N ATOM 179 CA ILE A 10 0.826 -8.050 -13.591 1.00 52.23 C ATOM 180 C ILE A 10 -0.265 -8.530 -12.640 1.00 62.40 C ATOM 181 O ILE A 10 -0.707 -9.677 -12.714 1.00 75.13 O ATOM 182 CB ILE A 10 2.188 -8.572 -13.098 1.00 61.44 C ATOM 183 CG1 ILE A 10 2.318 -8.376 -11.587 1.00 35.35 C ATOM 184 CG2 ILE A 10 3.322 -7.867 -13.828 1.00 75.34 C ATOM 185 CD1 ILE A 10 2.799 -6.997 -11.195 1.00 53.32 C ATOM 0 H ILE A 10 1.415 -6.120 -13.025 1.00 52.41 H new ATOM 0 HA ILE A 10 0.634 -8.445 -14.589 1.00 52.23 H new ATOM 0 HB ILE A 10 2.250 -9.639 -13.314 1.00 61.44 H new ATOM 0 HG12 ILE A 10 1.350 -8.560 -11.120 1.00 35.35 H new ATOM 0 HG13 ILE A 10 3.010 -9.119 -11.191 1.00 35.35 H new ATOM 0 HG21 ILE A 10 4.278 -8.247 -13.468 1.00 75.34 H new ATOM 0 HG22 ILE A 10 3.237 -8.053 -14.899 1.00 75.34 H new ATOM 0 HG23 ILE A 10 3.264 -6.795 -13.641 1.00 75.34 H new ATOM 0 HD11 ILE A 10 2.867 -6.931 -10.109 1.00 53.32 H new ATOM 0 HD12 ILE A 10 3.781 -6.816 -11.632 1.00 53.32 H new ATOM 0 HD13 ILE A 10 2.096 -6.249 -11.561 1.00 53.32 H new ATOM 197 N HIS A 11 -0.696 -7.645 -11.747 1.00 24.22 N ATOM 198 CA HIS A 11 -1.737 -7.978 -10.781 1.00 72.15 C ATOM 199 C HIS A 11 -2.987 -8.495 -11.487 1.00 61.35 C ATOM 200 O HIS A 11 -3.823 -9.162 -10.880 1.00 73.30 O ATOM 201 CB HIS A 11 -2.086 -6.755 -9.933 1.00 42.33 C ATOM 202 CG HIS A 11 -3.068 -7.044 -8.840 1.00 41.12 C ATOM 203 ND1 HIS A 11 -3.040 -8.200 -8.090 1.00 22.34 N ATOM 204 CD2 HIS A 11 -4.110 -6.318 -8.371 1.00 63.01 C ATOM 205 CE1 HIS A 11 -4.023 -8.174 -7.207 1.00 63.15 C ATOM 206 NE2 HIS A 11 -4.687 -7.042 -7.357 1.00 62.21 N ATOM 0 H HIS A 11 -0.341 -6.692 -11.672 1.00 24.22 H new ATOM 0 HA HIS A 11 -1.356 -8.765 -10.130 1.00 72.15 H new ATOM 0 HB2 HIS A 11 -1.172 -6.356 -9.493 1.00 42.33 H new ATOM 0 HB3 HIS A 11 -2.494 -5.979 -10.580 1.00 42.33 H new ATOM 0 HD2 HIS A 11 -4.428 -5.350 -8.728 1.00 63.01 H new ATOM 0 HE1 HIS A 11 -4.245 -8.947 -6.486 1.00 63.15 H new ATOM 0 HE2 HIS A 11 -5.497 -6.753 -6.809 1.00 62.21 H new ATOM 214 N ASN A 12 -3.107 -8.182 -12.774 1.00 3.05 N ATOM 215 CA ASN A 12 -4.255 -8.614 -13.562 1.00 31.02 C ATOM 216 C ASN A 12 -4.148 -10.095 -13.913 1.00 45.34 C ATOM 217 O ASN A 12 -5.138 -10.732 -14.274 1.00 61.04 O ATOM 218 CB ASN A 12 -4.365 -7.781 -14.841 1.00 23.33 C ATOM 219 CG ASN A 12 -5.352 -6.638 -14.704 1.00 30.54 C ATOM 220 OD1 ASN A 12 -6.515 -6.758 -15.091 1.00 24.03 O ATOM 221 ND2 ASN A 12 -4.892 -5.522 -14.151 1.00 22.33 N ATOM 0 H ASN A 12 -2.423 -7.631 -13.292 1.00 3.05 H new ATOM 0 HA ASN A 12 -5.153 -8.465 -12.962 1.00 31.02 H new ATOM 0 HB2 ASN A 12 -3.384 -7.381 -15.096 1.00 23.33 H new ATOM 0 HB3 ASN A 12 -4.671 -8.425 -15.665 1.00 23.33 H new ATOM 0 HD21 ASN A 12 -5.510 -4.719 -14.032 1.00 22.33 H new ATOM 0 HD22 ASN A 12 -3.921 -5.467 -13.845 1.00 22.33 H new ATOM 228 N LEU A 13 -2.939 -10.636 -13.805 1.00 35.50 N ATOM 229 CA LEU A 13 -2.701 -12.043 -14.111 1.00 14.14 C ATOM 230 C LEU A 13 -2.186 -12.787 -12.883 1.00 32.31 C ATOM 231 O LEU A 13 -2.273 -14.013 -12.805 1.00 63.05 O ATOM 232 CB LEU A 13 -1.698 -12.173 -15.258 1.00 75.22 C ATOM 233 CG LEU A 13 -0.224 -12.024 -14.881 1.00 51.13 C ATOM 234 CD1 LEU A 13 0.485 -13.367 -14.956 1.00 74.41 C ATOM 235 CD2 LEU A 13 0.458 -11.008 -15.786 1.00 74.14 C ATOM 0 H LEU A 13 -2.109 -10.122 -13.508 1.00 35.50 H new ATOM 0 HA LEU A 13 -3.648 -12.489 -14.413 1.00 14.14 H new ATOM 0 HB2 LEU A 13 -1.836 -13.148 -15.726 1.00 75.22 H new ATOM 0 HB3 LEU A 13 -1.938 -11.422 -16.010 1.00 75.22 H new ATOM 0 HG LEU A 13 -0.167 -11.663 -13.854 1.00 51.13 H new ATOM 0 HD11 LEU A 13 1.533 -13.241 -14.684 1.00 74.41 H new ATOM 0 HD12 LEU A 13 0.013 -14.067 -14.266 1.00 74.41 H new ATOM 0 HD13 LEU A 13 0.418 -13.758 -15.971 1.00 74.41 H new ATOM 0 HD21 LEU A 13 1.507 -10.915 -15.503 1.00 74.14 H new ATOM 0 HD22 LEU A 13 0.390 -11.340 -16.822 1.00 74.14 H new ATOM 0 HD23 LEU A 13 -0.033 -10.041 -15.682 1.00 74.14 H new ATOM 247 N PHE A 14 -1.652 -12.038 -11.924 1.00 61.12 N ATOM 248 CA PHE A 14 -1.124 -12.627 -10.699 1.00 2.31 C ATOM 249 C PHE A 14 -2.255 -13.015 -9.751 1.00 5.02 C ATOM 250 O PHE A 14 -2.092 -13.887 -8.898 1.00 25.44 O ATOM 251 CB PHE A 14 -0.175 -11.647 -10.005 1.00 60.11 C ATOM 252 CG PHE A 14 1.274 -12.015 -10.146 1.00 45.33 C ATOM 253 CD1 PHE A 14 1.860 -12.923 -9.280 1.00 30.43 C ATOM 254 CD2 PHE A 14 2.052 -11.451 -11.145 1.00 74.04 C ATOM 255 CE1 PHE A 14 3.193 -13.264 -9.407 1.00 25.20 C ATOM 256 CE2 PHE A 14 3.385 -11.788 -11.278 1.00 23.21 C ATOM 257 CZ PHE A 14 3.957 -12.695 -10.407 1.00 3.11 C ATOM 0 H PHE A 14 -1.573 -11.022 -11.971 1.00 61.12 H new ATOM 0 HA PHE A 14 -0.573 -13.528 -10.967 1.00 2.31 H new ATOM 0 HB2 PHE A 14 -0.330 -10.650 -10.417 1.00 60.11 H new ATOM 0 HB3 PHE A 14 -0.428 -11.597 -8.946 1.00 60.11 H new ATOM 0 HD1 PHE A 14 1.268 -13.370 -8.495 1.00 30.43 H new ATOM 0 HD2 PHE A 14 1.611 -10.740 -11.827 1.00 74.04 H new ATOM 0 HE1 PHE A 14 3.637 -13.974 -8.725 1.00 25.20 H new ATOM 0 HE2 PHE A 14 3.979 -11.343 -12.062 1.00 23.21 H new ATOM 0 HZ PHE A 14 4.999 -12.959 -10.508 1.00 3.11 H new ATOM 267 N ARG A 15 -3.400 -12.360 -9.907 1.00 35.14 N ATOM 268 CA ARG A 15 -4.558 -12.635 -9.064 1.00 11.30 C ATOM 269 C ARG A 15 -4.936 -14.112 -9.124 1.00 0.11 C ATOM 270 O ARG A 15 -5.527 -14.651 -8.188 1.00 62.41 O ATOM 271 CB ARG A 15 -5.747 -11.775 -9.498 1.00 22.22 C ATOM 272 CG ARG A 15 -6.140 -11.969 -10.953 1.00 63.22 C ATOM 273 CD ARG A 15 -7.404 -12.804 -11.082 1.00 72.13 C ATOM 274 NE ARG A 15 -8.556 -11.996 -11.472 1.00 54.21 N ATOM 275 CZ ARG A 15 -9.688 -12.508 -11.943 1.00 61.11 C ATOM 276 NH1 ARG A 15 -9.818 -13.820 -12.082 1.00 34.24 N ATOM 277 NH2 ARG A 15 -10.692 -11.707 -12.276 1.00 71.22 N ATOM 0 H ARG A 15 -3.551 -11.635 -10.609 1.00 35.14 H new ATOM 0 HA ARG A 15 -4.295 -12.387 -8.036 1.00 11.30 H new ATOM 0 HB2 ARG A 15 -6.603 -12.008 -8.865 1.00 22.22 H new ATOM 0 HB3 ARG A 15 -5.505 -10.725 -9.333 1.00 22.22 H new ATOM 0 HG2 ARG A 15 -6.295 -10.997 -11.422 1.00 63.22 H new ATOM 0 HG3 ARG A 15 -5.325 -12.455 -11.489 1.00 63.22 H new ATOM 0 HD2 ARG A 15 -7.246 -13.590 -11.821 1.00 72.13 H new ATOM 0 HD3 ARG A 15 -7.612 -13.297 -10.132 1.00 72.13 H new ATOM 0 HE ARG A 15 -8.488 -10.983 -11.378 1.00 54.21 H new ATOM 0 HH11 ARG A 15 -9.048 -14.439 -11.827 1.00 34.24 H new ATOM 0 HH12 ARG A 15 -10.688 -14.211 -12.444 1.00 34.24 H new ATOM 0 HH21 ARG A 15 -10.595 -10.697 -12.171 1.00 71.22 H new ATOM 0 HH22 ARG A 15 -11.561 -12.101 -12.637 1.00 71.22 H new ATOM 291 N LYS A 16 -4.592 -14.761 -10.231 1.00 43.20 N ATOM 292 CA LYS A 16 -4.893 -16.176 -10.414 1.00 53.54 C ATOM 293 C LYS A 16 -4.032 -17.039 -9.498 1.00 14.33 C ATOM 294 O LYS A 16 -4.412 -18.155 -9.143 1.00 31.44 O ATOM 295 CB LYS A 16 -4.669 -16.581 -11.873 1.00 32.01 C ATOM 296 CG LYS A 16 -3.203 -16.701 -12.252 1.00 74.34 C ATOM 297 CD LYS A 16 -2.721 -18.139 -12.165 1.00 21.52 C ATOM 298 CE LYS A 16 -1.203 -18.223 -12.225 1.00 54.12 C ATOM 299 NZ LYS A 16 -0.715 -19.611 -11.997 1.00 4.11 N ATOM 0 H LYS A 16 -4.104 -14.329 -11.016 1.00 43.20 H new ATOM 0 HA LYS A 16 -5.940 -16.336 -10.155 1.00 53.54 H new ATOM 0 HB2 LYS A 16 -5.162 -17.535 -12.056 1.00 32.01 H new ATOM 0 HB3 LYS A 16 -5.145 -15.846 -12.523 1.00 32.01 H new ATOM 0 HG2 LYS A 16 -3.057 -16.328 -13.266 1.00 74.34 H new ATOM 0 HG3 LYS A 16 -2.603 -16.075 -11.592 1.00 74.34 H new ATOM 0 HD2 LYS A 16 -3.075 -18.587 -11.236 1.00 21.52 H new ATOM 0 HD3 LYS A 16 -3.151 -18.718 -12.982 1.00 21.52 H new ATOM 0 HE2 LYS A 16 -0.858 -17.872 -13.198 1.00 54.12 H new ATOM 0 HE3 LYS A 16 -0.773 -17.559 -11.475 1.00 54.12 H new ATOM 0 HZ1 LYS A 16 0.324 -19.626 -12.046 1.00 4.11 H new ATOM 0 HZ2 LYS A 16 -1.022 -19.937 -11.059 1.00 4.11 H new ATOM 0 HZ3 LYS A 16 -1.105 -20.240 -12.727 1.00 4.11 H new ATOM 313 N LEU A 17 -2.873 -16.515 -9.117 1.00 3.54 N ATOM 314 CA LEU A 17 -1.958 -17.237 -8.239 1.00 51.12 C ATOM 315 C LEU A 17 -2.388 -17.110 -6.781 1.00 72.23 C ATOM 316 O LEU A 17 -2.226 -18.041 -5.991 1.00 41.21 O ATOM 317 CB LEU A 17 -0.533 -16.709 -8.410 1.00 64.00 C ATOM 318 CG LEU A 17 0.528 -17.336 -7.505 1.00 3.13 C ATOM 319 CD1 LEU A 17 1.005 -18.661 -8.079 1.00 43.34 C ATOM 320 CD2 LEU A 17 1.699 -16.382 -7.315 1.00 71.23 C ATOM 0 H LEU A 17 -2.544 -15.593 -9.402 1.00 3.54 H new ATOM 0 HA LEU A 17 -1.984 -18.291 -8.516 1.00 51.12 H new ATOM 0 HB2 LEU A 17 -0.233 -16.860 -9.447 1.00 64.00 H new ATOM 0 HB3 LEU A 17 -0.542 -15.633 -8.234 1.00 64.00 H new ATOM 0 HG LEU A 17 0.079 -17.527 -6.530 1.00 3.13 H new ATOM 0 HD11 LEU A 17 1.760 -19.092 -7.421 1.00 43.34 H new ATOM 0 HD12 LEU A 17 0.162 -19.346 -8.162 1.00 43.34 H new ATOM 0 HD13 LEU A 17 1.436 -18.496 -9.066 1.00 43.34 H new ATOM 0 HD21 LEU A 17 2.444 -16.845 -6.668 1.00 71.23 H new ATOM 0 HD22 LEU A 17 2.147 -16.159 -8.283 1.00 71.23 H new ATOM 0 HD23 LEU A 17 1.345 -15.458 -6.857 1.00 71.23 H new ATOM 332 N THR A 18 -2.940 -15.953 -6.431 1.00 0.53 N ATOM 333 CA THR A 18 -3.395 -15.704 -5.069 1.00 22.04 C ATOM 334 C THR A 18 -4.367 -16.784 -4.608 1.00 21.01 C ATOM 335 O THR A 18 -4.314 -17.234 -3.463 1.00 2.23 O ATOM 336 CB THR A 18 -4.078 -14.329 -4.946 1.00 45.34 C ATOM 337 OG1 THR A 18 -5.350 -14.353 -5.603 1.00 31.55 O ATOM 338 CG2 THR A 18 -3.209 -13.238 -5.554 1.00 51.51 C ATOM 0 H THR A 18 -3.083 -15.173 -7.072 1.00 0.53 H new ATOM 0 HA THR A 18 -2.510 -15.719 -4.433 1.00 22.04 H new ATOM 0 HB THR A 18 -4.220 -14.112 -3.887 1.00 45.34 H new ATOM 0 HG1 THR A 18 -5.227 -14.182 -6.560 1.00 31.55 H new ATOM 0 HG21 THR A 18 -3.711 -12.276 -5.456 1.00 51.51 H new ATOM 0 HG22 THR A 18 -2.252 -13.203 -5.033 1.00 51.51 H new ATOM 0 HG23 THR A 18 -3.040 -13.453 -6.609 1.00 51.51 H new ATOM 346 N HIS A 19 -5.255 -17.197 -5.507 1.00 24.41 N ATOM 347 CA HIS A 19 -6.239 -18.227 -5.192 1.00 43.12 C ATOM 348 C HIS A 19 -5.553 -19.529 -4.788 1.00 51.41 C ATOM 349 O HIS A 19 -6.160 -20.388 -4.149 1.00 64.40 O ATOM 350 CB HIS A 19 -7.155 -18.470 -6.392 1.00 23.41 C ATOM 351 CG HIS A 19 -8.562 -18.812 -6.011 1.00 73.22 C ATOM 352 ND1 HIS A 19 -8.980 -20.101 -5.753 1.00 55.41 N ATOM 353 CD2 HIS A 19 -9.650 -18.024 -5.844 1.00 33.44 C ATOM 354 CE1 HIS A 19 -10.265 -20.091 -5.445 1.00 51.20 C ATOM 355 NE2 HIS A 19 -10.695 -18.843 -5.492 1.00 54.12 N ATOM 0 H HIS A 19 -5.313 -16.835 -6.459 1.00 24.41 H new ATOM 0 HA HIS A 19 -6.839 -17.877 -4.351 1.00 43.12 H new ATOM 0 HB2 HIS A 19 -7.163 -17.578 -7.019 1.00 23.41 H new ATOM 0 HB3 HIS A 19 -6.743 -19.279 -6.995 1.00 23.41 H new ATOM 0 HD2 HIS A 19 -9.689 -16.952 -5.965 1.00 33.44 H new ATOM 0 HE1 HIS A 19 -10.862 -20.956 -5.197 1.00 51.20 H new ATOM 0 HE2 HIS A 19 -11.649 -18.537 -5.298 1.00 54.12 H new ATOM 363 N ARG A 20 -4.286 -19.667 -5.166 1.00 14.51 N ATOM 364 CA ARG A 20 -3.519 -20.864 -4.845 1.00 34.14 C ATOM 365 C ARG A 20 -2.509 -20.582 -3.736 1.00 52.44 C ATOM 366 O ARG A 20 -2.037 -21.499 -3.063 1.00 40.14 O ATOM 367 CB ARG A 20 -2.796 -21.381 -6.089 1.00 61.32 C ATOM 368 CG ARG A 20 -3.735 -21.858 -7.185 1.00 63.14 C ATOM 369 CD ARG A 20 -3.385 -21.236 -8.528 1.00 64.22 C ATOM 370 NE ARG A 20 -4.427 -21.465 -9.526 1.00 3.45 N ATOM 371 CZ ARG A 20 -4.653 -22.643 -10.095 1.00 72.11 C ATOM 372 NH1 ARG A 20 -3.915 -23.694 -9.767 1.00 70.41 N ATOM 373 NH2 ARG A 20 -5.620 -22.772 -10.994 1.00 53.35 N ATOM 0 H ARG A 20 -3.769 -18.964 -5.695 1.00 14.51 H new ATOM 0 HA ARG A 20 -4.214 -21.627 -4.494 1.00 34.14 H new ATOM 0 HB2 ARG A 20 -2.161 -20.589 -6.486 1.00 61.32 H new ATOM 0 HB3 ARG A 20 -2.139 -22.202 -5.802 1.00 61.32 H new ATOM 0 HG2 ARG A 20 -3.685 -22.944 -7.262 1.00 63.14 H new ATOM 0 HG3 ARG A 20 -4.762 -21.604 -6.922 1.00 63.14 H new ATOM 0 HD2 ARG A 20 -3.233 -20.164 -8.402 1.00 64.22 H new ATOM 0 HD3 ARG A 20 -2.443 -21.652 -8.886 1.00 64.22 H new ATOM 0 HE ARG A 20 -5.013 -20.677 -9.801 1.00 3.45 H new ATOM 0 HH11 ARG A 20 -3.171 -23.599 -9.076 1.00 70.41 H new ATOM 0 HH12 ARG A 20 -4.091 -24.598 -10.206 1.00 70.41 H new ATOM 0 HH21 ARG A 20 -6.191 -21.966 -11.249 1.00 53.35 H new ATOM 0 HH22 ARG A 20 -5.793 -23.677 -11.431 1.00 53.35 H new ATOM 387 N LEU A 21 -2.181 -19.307 -3.553 1.00 35.44 N ATOM 388 CA LEU A 21 -1.227 -18.903 -2.526 1.00 63.43 C ATOM 389 C LEU A 21 -1.937 -18.229 -1.357 1.00 20.42 C ATOM 390 O LEU A 21 -2.106 -18.825 -0.293 1.00 22.14 O ATOM 391 CB LEU A 21 -0.182 -17.955 -3.118 1.00 73.43 C ATOM 392 CG LEU A 21 1.040 -18.617 -3.756 1.00 2.05 C ATOM 393 CD1 LEU A 21 1.963 -17.568 -4.356 1.00 12.32 C ATOM 394 CD2 LEU A 21 1.784 -19.461 -2.731 1.00 64.01 C ATOM 0 H LEU A 21 -2.561 -18.536 -4.102 1.00 35.44 H new ATOM 0 HA LEU A 21 -0.728 -19.799 -2.156 1.00 63.43 H new ATOM 0 HB2 LEU A 21 -0.668 -17.335 -3.871 1.00 73.43 H new ATOM 0 HB3 LEU A 21 0.162 -17.287 -2.328 1.00 73.43 H new ATOM 0 HG LEU A 21 0.698 -19.272 -4.558 1.00 2.05 H new ATOM 0 HD11 LEU A 21 2.827 -18.058 -4.805 1.00 12.32 H new ATOM 0 HD12 LEU A 21 1.426 -17.006 -5.120 1.00 12.32 H new ATOM 0 HD13 LEU A 21 2.298 -16.888 -3.573 1.00 12.32 H new ATOM 0 HD21 LEU A 21 2.651 -19.925 -3.202 1.00 64.01 H new ATOM 0 HD22 LEU A 21 2.114 -18.827 -1.908 1.00 64.01 H new ATOM 0 HD23 LEU A 21 1.121 -20.237 -2.348 1.00 64.01 H new ATOM 406 N PHE A 22 -2.353 -16.984 -1.562 1.00 71.22 N ATOM 407 CA PHE A 22 -3.047 -16.229 -0.525 1.00 61.14 C ATOM 408 C PHE A 22 -4.224 -17.025 0.032 1.00 43.34 C ATOM 409 O PHE A 22 -4.548 -16.927 1.215 1.00 31.12 O ATOM 410 CB PHE A 22 -3.539 -14.891 -1.082 1.00 22.33 C ATOM 411 CG PHE A 22 -2.503 -13.804 -1.032 1.00 74.44 C ATOM 412 CD1 PHE A 22 -2.140 -13.230 0.175 1.00 63.01 C ATOM 413 CD2 PHE A 22 -1.894 -13.357 -2.194 1.00 11.45 C ATOM 414 CE1 PHE A 22 -1.187 -12.230 0.224 1.00 40.21 C ATOM 415 CE2 PHE A 22 -0.940 -12.357 -2.151 1.00 35.23 C ATOM 416 CZ PHE A 22 -0.587 -11.792 -0.941 1.00 34.23 C ATOM 0 H PHE A 22 -2.222 -16.476 -2.437 1.00 71.22 H new ATOM 0 HA PHE A 22 -2.343 -16.041 0.285 1.00 61.14 H new ATOM 0 HB2 PHE A 22 -3.857 -15.031 -2.115 1.00 22.33 H new ATOM 0 HB3 PHE A 22 -4.416 -14.572 -0.519 1.00 22.33 H new ATOM 0 HD1 PHE A 22 -2.607 -13.568 1.088 1.00 63.01 H new ATOM 0 HD2 PHE A 22 -2.167 -13.794 -3.143 1.00 11.45 H new ATOM 0 HE1 PHE A 22 -0.912 -11.792 1.172 1.00 40.21 H new ATOM 0 HE2 PHE A 22 -0.471 -12.018 -3.063 1.00 35.23 H new ATOM 0 HZ PHE A 22 0.156 -11.009 -0.906 1.00 34.23 H new ATOM 426 N ARG A 23 -4.859 -17.812 -0.831 1.00 12.55 N ATOM 427 CA ARG A 23 -6.001 -18.623 -0.426 1.00 51.22 C ATOM 428 C ARG A 23 -5.546 -19.847 0.363 1.00 60.13 C ATOM 429 O ARG A 23 -6.249 -20.319 1.257 1.00 52.55 O ATOM 430 CB ARG A 23 -6.802 -19.062 -1.653 1.00 63.34 C ATOM 431 CG ARG A 23 -8.289 -18.766 -1.549 1.00 3.42 C ATOM 432 CD ARG A 23 -8.560 -17.269 -1.562 1.00 35.52 C ATOM 433 NE ARG A 23 -9.784 -16.942 -2.288 1.00 53.23 N ATOM 434 CZ ARG A 23 -11.003 -17.199 -1.828 1.00 15.54 C ATOM 435 NH1 ARG A 23 -11.161 -17.783 -0.648 1.00 4.21 N ATOM 436 NH2 ARG A 23 -12.069 -16.870 -2.547 1.00 63.14 N ATOM 0 H ARG A 23 -4.602 -17.905 -1.814 1.00 12.55 H new ATOM 0 HA ARG A 23 -6.638 -18.015 0.216 1.00 51.22 H new ATOM 0 HB2 ARG A 23 -6.402 -18.562 -2.535 1.00 63.34 H new ATOM 0 HB3 ARG A 23 -6.663 -20.133 -1.803 1.00 63.34 H new ATOM 0 HG2 ARG A 23 -8.814 -19.239 -2.378 1.00 3.42 H new ATOM 0 HG3 ARG A 23 -8.685 -19.201 -0.631 1.00 3.42 H new ATOM 0 HD2 ARG A 23 -8.638 -16.906 -0.537 1.00 35.52 H new ATOM 0 HD3 ARG A 23 -7.717 -16.752 -2.020 1.00 35.52 H new ATOM 0 HE ARG A 23 -9.698 -16.491 -3.199 1.00 53.23 H new ATOM 0 HH11 ARG A 23 -10.345 -18.036 -0.091 1.00 4.21 H new ATOM 0 HH12 ARG A 23 -12.099 -17.979 -0.297 1.00 4.21 H new ATOM 0 HH21 ARG A 23 -11.953 -16.419 -3.454 1.00 63.14 H new ATOM 0 HH22 ARG A 23 -13.005 -17.068 -2.192 1.00 63.14 H new ATOM 450 N ARG A 24 -4.366 -20.357 0.025 1.00 30.03 N ATOM 451 CA ARG A 24 -3.818 -21.527 0.701 1.00 70.24 C ATOM 452 C ARG A 24 -3.822 -21.333 2.214 1.00 34.11 C ATOM 453 O ARG A 24 -4.581 -21.985 2.931 1.00 34.40 O ATOM 454 CB ARG A 24 -2.394 -21.802 0.215 1.00 24.20 C ATOM 455 CG ARG A 24 -2.041 -23.280 0.167 1.00 52.10 C ATOM 456 CD ARG A 24 -1.894 -23.771 -1.265 1.00 35.34 C ATOM 457 NE ARG A 24 -1.843 -25.229 -1.340 1.00 55.15 N ATOM 458 CZ ARG A 24 -0.792 -25.948 -0.964 1.00 60.10 C ATOM 459 NH1 ARG A 24 0.290 -25.348 -0.488 1.00 12.54 N ATOM 460 NH2 ARG A 24 -0.821 -27.271 -1.063 1.00 55.13 N ATOM 0 H ARG A 24 -3.771 -19.979 -0.712 1.00 30.03 H new ATOM 0 HA ARG A 24 -4.449 -22.383 0.461 1.00 70.24 H new ATOM 0 HB2 ARG A 24 -2.270 -21.375 -0.780 1.00 24.20 H new ATOM 0 HB3 ARG A 24 -1.690 -21.290 0.871 1.00 24.20 H new ATOM 0 HG2 ARG A 24 -1.111 -23.451 0.709 1.00 52.10 H new ATOM 0 HG3 ARG A 24 -2.815 -23.857 0.673 1.00 52.10 H new ATOM 0 HD2 ARG A 24 -2.730 -23.406 -1.861 1.00 35.34 H new ATOM 0 HD3 ARG A 24 -0.986 -23.353 -1.700 1.00 35.34 H new ATOM 0 HE ARG A 24 -2.660 -25.722 -1.701 1.00 55.15 H new ATOM 0 HH11 ARG A 24 0.317 -24.331 -0.410 1.00 12.54 H new ATOM 0 HH12 ARG A 24 1.096 -25.903 -0.200 1.00 12.54 H new ATOM 0 HH21 ARG A 24 -1.652 -27.737 -1.428 1.00 55.13 H new ATOM 0 HH22 ARG A 24 -0.013 -27.822 -0.774 1.00 55.13 H new TER 474 ARG A 24