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= -0.294 K(o=-0.29,f=-1.2) USER MOD Single : A 12 ASN : amide:sc=-0.00363 X(o=-0.0036,f=-0.034) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -30:sc= 0.783 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.497 -0.690 0.193 1.00 42.33 N ATOM 2 CA TRP A 1 2.203 -0.585 -1.079 1.00 52.45 C ATOM 3 C TRP A 1 1.720 0.626 -1.871 1.00 61.33 C ATOM 4 O TRP A 1 0.600 0.638 -2.381 1.00 53.40 O ATOM 5 CB TRP A 1 2.006 -1.859 -1.902 1.00 23.11 C ATOM 6 CG TRP A 1 3.258 -2.326 -2.582 1.00 34.11 C ATOM 7 CD1 TRP A 1 3.414 -2.605 -3.910 1.00 33.13 C ATOM 8 CD2 TRP A 1 4.527 -2.570 -1.967 1.00 22.33 C ATOM 9 NE1 TRP A 1 4.704 -3.008 -4.157 1.00 11.01 N ATOM 10 CE2 TRP A 1 5.407 -2.994 -2.982 1.00 23.34 C ATOM 11 CE3 TRP A 1 5.007 -2.470 -0.658 1.00 32.00 C ATOM 12 CZ2 TRP A 1 6.737 -3.318 -2.726 1.00 1.01 C ATOM 13 CZ3 TRP A 1 6.327 -2.792 -0.406 1.00 12.11 C ATOM 14 CH2 TRP A 1 7.180 -3.211 -1.436 1.00 12.15 C ATOM 0 H1 TRP A 1 1.842 -1.521 0.714 1.00 42.33 H new ATOM 0 H2 TRP A 1 1.667 0.167 0.756 1.00 42.33 H new ATOM 0 H3 TRP A 1 0.477 -0.791 0.017 1.00 42.33 H new ATOM 0 HA TRP A 1 3.265 -0.458 -0.867 1.00 52.45 H new ATOM 0 HB2 TRP A 1 1.638 -2.651 -1.250 1.00 23.11 H new ATOM 0 HB3 TRP A 1 1.237 -1.682 -2.654 1.00 23.11 H new ATOM 0 HD1 TRP A 1 2.638 -2.521 -4.656 1.00 33.13 H new ATOM 0 HE1 TRP A 1 5.078 -3.274 -5.068 1.00 11.01 H new ATOM 0 HE3 TRP A 1 4.358 -2.147 0.142 1.00 32.00 H new ATOM 0 HZ2 TRP A 1 7.396 -3.642 -3.518 1.00 1.01 H new ATOM 0 HZ3 TRP A 1 6.708 -2.720 0.602 1.00 12.11 H new ATOM 0 HH2 TRP A 1 8.207 -3.454 -1.207 1.00 12.15 H new ATOM 25 N TRP A 2 2.572 1.640 -1.971 1.00 35.05 N ATOM 26 CA TRP A 2 2.230 2.855 -2.701 1.00 44.24 C ATOM 27 C TRP A 2 2.670 2.756 -4.158 1.00 20.01 C ATOM 28 O TRP A 2 2.115 3.424 -5.030 1.00 11.41 O ATOM 29 CB TRP A 2 2.881 4.072 -2.041 1.00 64.30 C ATOM 30 CG TRP A 2 3.781 4.838 -2.963 1.00 71.22 C ATOM 31 CD1 TRP A 2 3.476 5.984 -3.641 1.00 20.33 C ATOM 32 CD2 TRP A 2 5.131 4.511 -3.310 1.00 41.41 C ATOM 33 NE1 TRP A 2 4.555 6.389 -4.388 1.00 5.30 N ATOM 34 CE2 TRP A 2 5.584 5.504 -4.202 1.00 34.43 C ATOM 35 CE3 TRP A 2 6.003 3.479 -2.953 1.00 15.13 C ATOM 36 CZ2 TRP A 2 6.868 5.491 -4.740 1.00 34.40 C ATOM 37 CZ3 TRP A 2 7.276 3.467 -3.488 1.00 44.51 C ATOM 38 CH2 TRP A 2 7.700 4.468 -4.373 1.00 54.10 C ATOM 0 H TRP A 2 3.504 1.645 -1.556 1.00 35.05 H new ATOM 0 HA TRP A 2 1.147 2.972 -2.674 1.00 44.24 H new ATOM 0 HB2 TRP A 2 2.100 4.737 -1.672 1.00 64.30 H new ATOM 0 HB3 TRP A 2 3.455 3.743 -1.175 1.00 64.30 H new ATOM 0 HD1 TRP A 2 2.526 6.496 -3.596 1.00 20.33 H new ATOM 0 HE1 TRP A 2 4.585 7.215 -4.985 1.00 5.30 H new ATOM 0 HE3 TRP A 2 5.687 2.704 -2.270 1.00 15.13 H new ATOM 0 HZ2 TRP A 2 7.196 6.261 -5.423 1.00 34.40 H new ATOM 0 HZ3 TRP A 2 7.957 2.673 -3.220 1.00 44.51 H new ATOM 0 HH2 TRP A 2 8.703 4.431 -4.773 1.00 54.10 H new ATOM 49 N TRP A 3 3.669 1.919 -4.414 1.00 75.31 N ATOM 50 CA TRP A 3 4.182 1.733 -5.767 1.00 32.34 C ATOM 51 C TRP A 3 3.391 0.659 -6.506 1.00 23.21 C ATOM 52 O TRP A 3 3.872 0.079 -7.480 1.00 3.31 O ATOM 53 CB TRP A 3 5.663 1.355 -5.724 1.00 63.34 C ATOM 54 CG TRP A 3 6.493 2.090 -6.733 1.00 72.34 C ATOM 55 CD1 TRP A 3 6.380 3.404 -7.086 1.00 2.33 C ATOM 56 CD2 TRP A 3 7.560 1.551 -7.521 1.00 42.11 C ATOM 57 NE1 TRP A 3 7.313 3.715 -8.045 1.00 44.51 N ATOM 58 CE2 TRP A 3 8.050 2.596 -8.329 1.00 2.13 C ATOM 59 CE3 TRP A 3 8.151 0.289 -7.621 1.00 61.23 C ATOM 60 CZ2 TRP A 3 9.101 2.415 -9.224 1.00 22.43 C ATOM 61 CZ3 TRP A 3 9.194 0.110 -8.510 1.00 51.23 C ATOM 62 CH2 TRP A 3 9.661 1.168 -9.301 1.00 51.34 C ATOM 0 H TRP A 3 4.140 1.359 -3.703 1.00 75.31 H new ATOM 0 HA TRP A 3 4.070 2.674 -6.305 1.00 32.34 H new ATOM 0 HB2 TRP A 3 6.053 1.557 -4.727 1.00 63.34 H new ATOM 0 HB3 TRP A 3 5.762 0.283 -5.894 1.00 63.34 H new ATOM 0 HD1 TRP A 3 5.663 4.097 -6.672 1.00 2.33 H new ATOM 0 HE1 TRP A 3 7.437 4.631 -8.476 1.00 44.51 H new ATOM 0 HE3 TRP A 3 7.799 -0.532 -7.014 1.00 61.23 H new ATOM 0 HZ2 TRP A 3 9.462 3.229 -9.835 1.00 22.43 H new ATOM 0 HZ3 TRP A 3 9.657 -0.862 -8.596 1.00 51.23 H new ATOM 0 HH2 TRP A 3 10.479 0.996 -9.985 1.00 51.34 H new ATOM 73 N LYS A 4 2.176 0.397 -6.038 1.00 14.53 N ATOM 74 CA LYS A 4 1.317 -0.606 -6.655 1.00 72.12 C ATOM 75 C LYS A 4 1.088 -0.293 -8.130 1.00 52.04 C ATOM 76 O LYS A 4 0.716 -1.170 -8.911 1.00 4.03 O ATOM 77 CB LYS A 4 -0.026 -0.678 -5.924 1.00 25.21 C ATOM 78 CG LYS A 4 -0.793 -1.962 -6.186 1.00 61.52 C ATOM 79 CD LYS A 4 -1.577 -2.404 -4.962 1.00 2.35 C ATOM 80 CE LYS A 4 -1.765 -3.913 -4.934 1.00 40.22 C ATOM 81 NZ LYS A 4 -3.194 -4.290 -4.752 1.00 61.32 N ATOM 0 H LYS A 4 1.763 0.866 -5.232 1.00 14.53 H new ATOM 0 HA LYS A 4 1.817 -1.572 -6.579 1.00 72.12 H new ATOM 0 HB2 LYS A 4 0.148 -0.581 -4.852 1.00 25.21 H new ATOM 0 HB3 LYS A 4 -0.640 0.170 -6.226 1.00 25.21 H new ATOM 0 HG2 LYS A 4 -1.476 -1.814 -7.023 1.00 61.52 H new ATOM 0 HG3 LYS A 4 -0.098 -2.749 -6.477 1.00 61.52 H new ATOM 0 HD2 LYS A 4 -1.055 -2.085 -4.060 1.00 2.35 H new ATOM 0 HD3 LYS A 4 -2.551 -1.915 -4.957 1.00 2.35 H new ATOM 0 HE2 LYS A 4 -1.391 -4.343 -5.863 1.00 40.22 H new ATOM 0 HE3 LYS A 4 -1.171 -4.338 -4.125 1.00 40.22 H new ATOM 0 HZ1 LYS A 4 -3.281 -5.326 -4.738 1.00 61.32 H new ATOM 0 HZ2 LYS A 4 -3.544 -3.901 -3.853 1.00 61.32 H new ATOM 0 HZ3 LYS A 4 -3.757 -3.906 -5.538 1.00 61.32 H new ATOM 95 N TYR A 5 1.313 0.961 -8.506 1.00 11.10 N ATOM 96 CA TYR A 5 1.130 1.390 -9.888 1.00 20.34 C ATOM 97 C TYR A 5 2.006 0.572 -10.832 1.00 72.01 C ATOM 98 O TYR A 5 1.685 0.411 -12.009 1.00 43.22 O ATOM 99 CB TYR A 5 1.458 2.877 -10.030 1.00 14.01 C ATOM 100 CG TYR A 5 0.802 3.745 -8.979 1.00 62.42 C ATOM 101 CD1 TYR A 5 -0.553 3.625 -8.698 1.00 11.14 C ATOM 102 CD2 TYR A 5 1.539 4.683 -8.267 1.00 51.21 C ATOM 103 CE1 TYR A 5 -1.156 4.416 -7.739 1.00 41.31 C ATOM 104 CE2 TYR A 5 0.945 5.478 -7.306 1.00 33.33 C ATOM 105 CZ TYR A 5 -0.403 5.341 -7.046 1.00 20.23 C ATOM 106 OH TYR A 5 -1.000 6.130 -6.089 1.00 65.20 O ATOM 0 H TYR A 5 1.622 1.699 -7.873 1.00 11.10 H new ATOM 0 HA TYR A 5 0.086 1.228 -10.157 1.00 20.34 H new ATOM 0 HB2 TYR A 5 2.539 3.009 -9.975 1.00 14.01 H new ATOM 0 HB3 TYR A 5 1.145 3.217 -11.017 1.00 14.01 H new ATOM 0 HD1 TYR A 5 -1.145 2.901 -9.238 1.00 11.14 H new ATOM 0 HD2 TYR A 5 2.594 4.793 -8.468 1.00 51.21 H new ATOM 0 HE1 TYR A 5 -2.211 4.311 -7.533 1.00 41.31 H new ATOM 0 HE2 TYR A 5 1.532 6.202 -6.761 1.00 33.33 H new ATOM 0 HH TYR A 5 -0.331 6.727 -5.694 1.00 65.20 H new ATOM 116 N GLU A 6 3.113 0.057 -10.306 1.00 13.44 N ATOM 117 CA GLU A 6 4.035 -0.744 -11.101 1.00 43.34 C ATOM 118 C GLU A 6 3.728 -2.231 -10.957 1.00 73.53 C ATOM 119 O GLU A 6 4.332 -3.069 -11.628 1.00 3.30 O ATOM 120 CB GLU A 6 5.480 -0.467 -10.680 1.00 20.32 C ATOM 121 CG GLU A 6 5.750 0.992 -10.354 1.00 23.00 C ATOM 122 CD GLU A 6 5.553 1.903 -11.550 1.00 64.01 C ATOM 123 OE1 GLU A 6 4.390 2.113 -11.951 1.00 51.14 O ATOM 124 OE2 GLU A 6 6.564 2.406 -12.085 1.00 10.15 O ATOM 0 H GLU A 6 3.393 0.180 -9.333 1.00 13.44 H new ATOM 0 HA GLU A 6 3.909 -0.465 -12.147 1.00 43.34 H new ATOM 0 HB2 GLU A 6 5.718 -1.076 -9.808 1.00 20.32 H new ATOM 0 HB3 GLU A 6 6.149 -0.782 -11.481 1.00 20.32 H new ATOM 0 HG2 GLU A 6 5.088 1.309 -9.548 1.00 23.00 H new ATOM 0 HG3 GLU A 6 6.771 1.096 -9.987 1.00 23.00 H new ATOM 131 N ILE A 7 2.785 -2.552 -10.078 1.00 32.02 N ATOM 132 CA ILE A 7 2.397 -3.938 -9.846 1.00 15.32 C ATOM 133 C ILE A 7 1.083 -4.266 -10.548 1.00 2.51 C ATOM 134 O ILE A 7 0.905 -5.364 -11.075 1.00 33.22 O ATOM 135 CB ILE A 7 2.250 -4.237 -8.342 1.00 65.22 C ATOM 136 CG1 ILE A 7 3.627 -4.415 -7.699 1.00 65.53 C ATOM 137 CG2 ILE A 7 1.396 -5.478 -8.130 1.00 22.02 C ATOM 138 CD1 ILE A 7 4.378 -5.628 -8.205 1.00 10.42 C ATOM 0 H ILE A 7 2.275 -1.871 -9.515 1.00 32.02 H new ATOM 0 HA ILE A 7 3.192 -4.561 -10.257 1.00 15.32 H new ATOM 0 HB ILE A 7 1.753 -3.392 -7.865 1.00 65.22 H new ATOM 0 HG12 ILE A 7 4.225 -3.523 -7.887 1.00 65.53 H new ATOM 0 HG13 ILE A 7 3.507 -4.497 -6.619 1.00 65.53 H new ATOM 0 HG21 ILE A 7 1.301 -5.676 -7.062 1.00 22.02 H new ATOM 0 HG22 ILE A 7 0.407 -5.316 -8.558 1.00 22.02 H new ATOM 0 HG23 ILE A 7 1.867 -6.332 -8.617 1.00 22.02 H new ATOM 0 HD11 ILE A 7 5.345 -5.691 -7.706 1.00 10.42 H new ATOM 0 HD12 ILE A 7 3.801 -6.528 -7.993 1.00 10.42 H new ATOM 0 HD13 ILE A 7 4.530 -5.539 -9.281 1.00 10.42 H new ATOM 150 N THR A 8 0.165 -3.304 -10.553 1.00 41.13 N ATOM 151 CA THR A 8 -1.132 -3.489 -11.191 1.00 71.31 C ATOM 152 C THR A 8 -0.976 -4.037 -12.605 1.00 73.01 C ATOM 153 O THR A 8 -1.877 -4.691 -13.132 1.00 51.33 O ATOM 154 CB THR A 8 -1.924 -2.169 -11.249 1.00 23.14 C ATOM 155 OG1 THR A 8 -3.267 -2.421 -11.676 1.00 63.45 O ATOM 156 CG2 THR A 8 -1.261 -1.182 -12.197 1.00 41.40 C ATOM 0 H THR A 8 0.296 -2.389 -10.122 1.00 41.13 H new ATOM 0 HA THR A 8 -1.683 -4.208 -10.584 1.00 71.31 H new ATOM 0 HB THR A 8 -1.938 -1.735 -10.249 1.00 23.14 H new ATOM 0 HG1 THR A 8 -3.764 -1.577 -11.709 1.00 63.45 H new ATOM 0 HG21 THR A 8 -1.838 -0.258 -12.222 1.00 41.40 H new ATOM 0 HG22 THR A 8 -0.249 -0.969 -11.852 1.00 41.40 H new ATOM 0 HG23 THR A 8 -1.220 -1.611 -13.198 1.00 41.40 H new ATOM 164 N THR A 9 0.173 -3.767 -13.216 1.00 63.31 N ATOM 165 CA THR A 9 0.447 -4.233 -14.570 1.00 1.23 C ATOM 166 C THR A 9 0.333 -5.750 -14.663 1.00 24.12 C ATOM 167 O THR A 9 -0.352 -6.278 -15.539 1.00 41.23 O ATOM 168 CB THR A 9 1.851 -3.805 -15.038 1.00 12.11 C ATOM 169 OG1 THR A 9 2.226 -4.548 -16.203 1.00 3.20 O ATOM 170 CG2 THR A 9 2.878 -4.024 -13.938 1.00 3.24 C ATOM 0 H THR A 9 0.929 -3.228 -12.795 1.00 63.31 H new ATOM 0 HA THR A 9 -0.299 -3.775 -15.219 1.00 1.23 H new ATOM 0 HB THR A 9 1.822 -2.742 -15.279 1.00 12.11 H new ATOM 0 HG1 THR A 9 3.119 -4.269 -16.495 1.00 3.20 H new ATOM 0 HG21 THR A 9 3.862 -3.715 -14.292 1.00 3.24 H new ATOM 0 HG22 THR A 9 2.605 -3.434 -13.063 1.00 3.24 H new ATOM 0 HG23 THR A 9 2.904 -5.080 -13.670 1.00 3.24 H new ATOM 178 N ILE A 10 1.008 -6.446 -13.754 1.00 62.22 N ATOM 179 CA ILE A 10 0.981 -7.903 -13.734 1.00 33.43 C ATOM 180 C ILE A 10 -0.053 -8.420 -12.738 1.00 44.31 C ATOM 181 O ILE A 10 -0.523 -9.553 -12.846 1.00 50.44 O ATOM 182 CB ILE A 10 2.360 -8.488 -13.375 1.00 13.54 C ATOM 183 CG1 ILE A 10 2.607 -8.380 -11.868 1.00 72.14 C ATOM 184 CG2 ILE A 10 3.456 -7.772 -14.149 1.00 42.41 C ATOM 185 CD1 ILE A 10 3.114 -7.023 -11.435 1.00 3.33 C ATOM 0 H ILE A 10 1.580 -6.024 -13.022 1.00 62.22 H new ATOM 0 HA ILE A 10 0.709 -8.227 -14.739 1.00 33.43 H new ATOM 0 HB ILE A 10 2.375 -9.542 -13.652 1.00 13.54 H new ATOM 0 HG12 ILE A 10 1.679 -8.598 -11.339 1.00 72.14 H new ATOM 0 HG13 ILE A 10 3.329 -9.140 -11.571 1.00 72.14 H new ATOM 0 HG21 ILE A 10 4.425 -8.196 -13.885 1.00 42.41 H new ATOM 0 HG22 ILE A 10 3.286 -7.895 -15.219 1.00 42.41 H new ATOM 0 HG23 ILE A 10 3.444 -6.711 -13.899 1.00 42.41 H new ATOM 0 HD11 ILE A 10 3.267 -7.019 -10.356 1.00 3.33 H new ATOM 0 HD12 ILE A 10 4.058 -6.811 -11.936 1.00 3.33 H new ATOM 0 HD13 ILE A 10 2.383 -6.260 -11.701 1.00 3.33 H new ATOM 197 N HIS A 11 -0.403 -7.580 -11.769 1.00 32.53 N ATOM 198 CA HIS A 11 -1.384 -7.951 -10.754 1.00 64.12 C ATOM 199 C HIS A 11 -2.693 -8.394 -11.400 1.00 50.32 C ATOM 200 O HIS A 11 -3.504 -9.077 -10.776 1.00 51.43 O ATOM 201 CB HIS A 11 -1.639 -6.777 -9.809 1.00 11.02 C ATOM 202 CG HIS A 11 -2.552 -7.113 -8.670 1.00 11.30 C ATOM 203 ND1 HIS A 11 -2.718 -8.395 -8.192 1.00 34.34 N ATOM 204 CD2 HIS A 11 -3.350 -6.324 -7.912 1.00 44.14 C ATOM 205 CE1 HIS A 11 -3.580 -8.381 -7.190 1.00 71.14 C ATOM 206 NE2 HIS A 11 -3.978 -7.136 -7.000 1.00 43.05 N ATOM 0 H HIS A 11 -0.023 -6.639 -11.665 1.00 32.53 H new ATOM 0 HA HIS A 11 -0.981 -8.787 -10.182 1.00 64.12 H new ATOM 0 HB2 HIS A 11 -0.686 -6.429 -9.410 1.00 11.02 H new ATOM 0 HB3 HIS A 11 -2.068 -5.951 -10.376 1.00 11.02 H new ATOM 0 HD2 HIS A 11 -3.470 -5.255 -8.007 1.00 44.14 H new ATOM 0 HE1 HIS A 11 -3.904 -9.241 -6.623 1.00 71.14 H new ATOM 0 HE2 HIS A 11 -4.644 -6.828 -6.291 1.00 43.05 H new ATOM 214 N ASN A 12 -2.892 -7.999 -12.654 1.00 11.24 N ATOM 215 CA ASN A 12 -4.104 -8.354 -13.383 1.00 42.24 C ATOM 216 C ASN A 12 -4.053 -9.806 -13.848 1.00 34.34 C ATOM 217 O ASN A 12 -5.079 -10.395 -14.194 1.00 5.11 O ATOM 218 CB ASN A 12 -4.289 -7.428 -14.587 1.00 63.04 C ATOM 219 CG ASN A 12 -5.049 -6.164 -14.234 1.00 22.42 C ATOM 220 OD1 ASN A 12 -6.095 -5.873 -14.814 1.00 31.34 O ATOM 221 ND2 ASN A 12 -4.524 -5.406 -13.278 1.00 32.51 N ATOM 0 H ASN A 12 -2.230 -7.434 -13.186 1.00 11.24 H new ATOM 0 HA ASN A 12 -4.952 -8.236 -12.708 1.00 42.24 H new ATOM 0 HB2 ASN A 12 -3.312 -7.161 -14.990 1.00 63.04 H new ATOM 0 HB3 ASN A 12 -4.823 -7.962 -15.374 1.00 63.04 H new ATOM 0 HD21 ASN A 12 -4.990 -4.543 -12.997 1.00 32.51 H new ATOM 0 HD22 ASN A 12 -3.655 -5.687 -12.824 1.00 32.51 H new ATOM 228 N LEU A 13 -2.855 -10.379 -13.852 1.00 2.14 N ATOM 229 CA LEU A 13 -2.670 -11.763 -14.272 1.00 63.45 C ATOM 230 C LEU A 13 -2.074 -12.600 -13.145 1.00 34.43 C ATOM 231 O LEU A 13 -2.162 -13.828 -13.156 1.00 60.41 O ATOM 232 CB LEU A 13 -1.763 -11.826 -15.503 1.00 20.32 C ATOM 233 CG LEU A 13 -0.262 -11.705 -15.237 1.00 60.43 C ATOM 234 CD1 LEU A 13 0.426 -13.046 -15.443 1.00 21.05 C ATOM 235 CD2 LEU A 13 0.355 -10.644 -16.137 1.00 31.14 C ATOM 0 H LEU A 13 -1.997 -9.906 -13.569 1.00 2.14 H new ATOM 0 HA LEU A 13 -3.648 -12.173 -14.526 1.00 63.45 H new ATOM 0 HB2 LEU A 13 -1.946 -12.770 -16.016 1.00 20.32 H new ATOM 0 HB3 LEU A 13 -2.056 -11.029 -16.187 1.00 20.32 H new ATOM 0 HG LEU A 13 -0.119 -11.402 -14.200 1.00 60.43 H new ATOM 0 HD11 LEU A 13 1.493 -12.941 -15.249 1.00 21.05 H new ATOM 0 HD12 LEU A 13 0.004 -13.781 -14.758 1.00 21.05 H new ATOM 0 HD13 LEU A 13 0.275 -13.379 -16.470 1.00 21.05 H new ATOM 0 HD21 LEU A 13 1.423 -10.571 -15.934 1.00 31.14 H new ATOM 0 HD22 LEU A 13 0.202 -10.918 -17.181 1.00 31.14 H new ATOM 0 HD23 LEU A 13 -0.118 -9.681 -15.942 1.00 31.14 H new ATOM 247 N PHE A 14 -1.471 -11.928 -12.171 1.00 3.53 N ATOM 248 CA PHE A 14 -0.862 -12.609 -11.034 1.00 41.02 C ATOM 249 C PHE A 14 -1.927 -13.078 -10.047 1.00 2.30 C ATOM 250 O PHE A 14 -1.741 -14.070 -9.342 1.00 13.30 O ATOM 251 CB PHE A 14 0.131 -11.683 -10.329 1.00 50.41 C ATOM 252 CG PHE A 14 1.567 -12.068 -10.544 1.00 53.32 C ATOM 253 CD1 PHE A 14 2.168 -13.027 -9.746 1.00 35.43 C ATOM 254 CD2 PHE A 14 2.316 -11.469 -11.545 1.00 33.43 C ATOM 255 CE1 PHE A 14 3.489 -13.384 -9.941 1.00 75.43 C ATOM 256 CE2 PHE A 14 3.637 -11.823 -11.745 1.00 52.52 C ATOM 257 CZ PHE A 14 4.224 -12.780 -10.942 1.00 23.22 C ATOM 0 H PHE A 14 -1.391 -10.911 -12.146 1.00 3.53 H new ATOM 0 HA PHE A 14 -0.329 -13.483 -11.409 1.00 41.02 H new ATOM 0 HB2 PHE A 14 -0.020 -10.664 -10.684 1.00 50.41 H new ATOM 0 HB3 PHE A 14 -0.081 -11.683 -9.260 1.00 50.41 H new ATOM 0 HD1 PHE A 14 1.597 -13.502 -8.962 1.00 35.43 H new ATOM 0 HD2 PHE A 14 1.863 -10.718 -12.175 1.00 33.43 H new ATOM 0 HE1 PHE A 14 3.945 -14.134 -9.312 1.00 75.43 H new ATOM 0 HE2 PHE A 14 4.210 -11.351 -12.529 1.00 52.52 H new ATOM 0 HZ PHE A 14 5.257 -13.056 -11.096 1.00 23.22 H new ATOM 267 N ARG A 15 -3.042 -12.356 -10.002 1.00 71.32 N ATOM 268 CA ARG A 15 -4.136 -12.696 -9.101 1.00 33.33 C ATOM 269 C ARG A 15 -4.589 -14.138 -9.314 1.00 44.12 C ATOM 270 O ARG A 15 -5.020 -14.810 -8.377 1.00 70.13 O ATOM 271 CB ARG A 15 -5.315 -11.744 -9.313 1.00 23.13 C ATOM 272 CG ARG A 15 -5.965 -11.875 -10.680 1.00 73.21 C ATOM 273 CD ARG A 15 -7.190 -12.776 -10.630 1.00 43.44 C ATOM 274 NE ARG A 15 -8.260 -12.292 -11.498 1.00 71.44 N ATOM 275 CZ ARG A 15 -9.013 -11.235 -11.218 1.00 0.44 C ATOM 276 NH1 ARG A 15 -8.813 -10.553 -10.098 1.00 51.11 N ATOM 277 NH2 ARG A 15 -9.968 -10.856 -12.058 1.00 22.42 N ATOM 0 H ARG A 15 -3.211 -11.532 -10.579 1.00 71.32 H new ATOM 0 HA ARG A 15 -3.774 -12.594 -8.078 1.00 33.33 H new ATOM 0 HB2 ARG A 15 -6.065 -11.931 -8.544 1.00 23.13 H new ATOM 0 HB3 ARG A 15 -4.971 -10.718 -9.180 1.00 23.13 H new ATOM 0 HG2 ARG A 15 -6.252 -10.888 -11.044 1.00 73.21 H new ATOM 0 HG3 ARG A 15 -5.243 -12.279 -11.390 1.00 73.21 H new ATOM 0 HD2 ARG A 15 -6.910 -13.786 -10.929 1.00 43.44 H new ATOM 0 HD3 ARG A 15 -7.554 -12.836 -9.604 1.00 43.44 H new ATOM 0 HE ARG A 15 -8.439 -12.794 -12.368 1.00 71.44 H new ATOM 0 HH11 ARG A 15 -8.080 -10.840 -9.450 1.00 51.11 H new ATOM 0 HH12 ARG A 15 -9.393 -9.741 -9.885 1.00 51.11 H new ATOM 0 HH21 ARG A 15 -10.125 -11.377 -12.921 1.00 22.42 H new ATOM 0 HH22 ARG A 15 -10.545 -10.044 -11.841 1.00 22.42 H new ATOM 291 N LYS A 16 -4.488 -14.607 -10.553 1.00 44.23 N ATOM 292 CA LYS A 16 -4.885 -15.968 -10.891 1.00 70.34 C ATOM 293 C LYS A 16 -4.075 -16.986 -10.094 1.00 44.54 C ATOM 294 O LYS A 16 -4.526 -18.108 -9.860 1.00 44.41 O ATOM 295 CB LYS A 16 -4.703 -16.217 -12.390 1.00 72.34 C ATOM 296 CG LYS A 16 -5.319 -17.520 -12.870 1.00 35.13 C ATOM 297 CD LYS A 16 -4.385 -18.267 -13.807 1.00 33.43 C ATOM 298 CE LYS A 16 -5.099 -18.699 -15.078 1.00 75.04 C ATOM 299 NZ LYS A 16 -4.243 -19.575 -15.925 1.00 35.50 N ATOM 0 H LYS A 16 -4.134 -14.064 -11.340 1.00 44.23 H new ATOM 0 HA LYS A 16 -5.938 -16.087 -10.634 1.00 70.34 H new ATOM 0 HB2 LYS A 16 -5.147 -15.390 -12.944 1.00 72.34 H new ATOM 0 HB3 LYS A 16 -3.638 -16.221 -12.622 1.00 72.34 H new ATOM 0 HG2 LYS A 16 -5.555 -18.150 -12.012 1.00 35.13 H new ATOM 0 HG3 LYS A 16 -6.259 -17.312 -13.381 1.00 35.13 H new ATOM 0 HD2 LYS A 16 -3.538 -17.630 -14.063 1.00 33.43 H new ATOM 0 HD3 LYS A 16 -3.982 -19.143 -13.299 1.00 33.43 H new ATOM 0 HE2 LYS A 16 -6.015 -19.229 -14.818 1.00 75.04 H new ATOM 0 HE3 LYS A 16 -5.392 -17.817 -15.648 1.00 75.04 H new ATOM 0 HZ1 LYS A 16 -4.766 -19.848 -16.782 1.00 35.50 H new ATOM 0 HZ2 LYS A 16 -3.380 -19.061 -16.195 1.00 35.50 H new ATOM 0 HZ3 LYS A 16 -3.984 -20.429 -15.391 1.00 35.50 H new ATOM 313 N LEU A 17 -2.878 -16.587 -9.679 1.00 45.51 N ATOM 314 CA LEU A 17 -2.004 -17.463 -8.906 1.00 74.23 C ATOM 315 C LEU A 17 -2.169 -17.215 -7.410 1.00 52.14 C ATOM 316 O LEU A 17 -2.064 -18.137 -6.601 1.00 73.20 O ATOM 317 CB LEU A 17 -0.545 -17.249 -9.313 1.00 32.44 C ATOM 318 CG LEU A 17 0.501 -17.969 -8.460 1.00 41.55 C ATOM 319 CD1 LEU A 17 1.335 -18.907 -9.319 1.00 2.13 C ATOM 320 CD2 LEU A 17 1.392 -16.962 -7.747 1.00 52.44 C ATOM 0 H LEU A 17 -2.490 -15.662 -9.865 1.00 45.51 H new ATOM 0 HA LEU A 17 -2.286 -18.495 -9.117 1.00 74.23 H new ATOM 0 HB2 LEU A 17 -0.426 -17.571 -10.347 1.00 32.44 H new ATOM 0 HB3 LEU A 17 -0.334 -16.180 -9.286 1.00 32.44 H new ATOM 0 HG LEU A 17 -0.017 -18.563 -7.707 1.00 41.55 H new ATOM 0 HD11 LEU A 17 2.074 -19.411 -8.696 1.00 2.13 H new ATOM 0 HD12 LEU A 17 0.686 -19.649 -9.783 1.00 2.13 H new ATOM 0 HD13 LEU A 17 1.844 -18.334 -10.094 1.00 2.13 H new ATOM 0 HD21 LEU A 17 2.130 -17.492 -7.145 1.00 52.44 H new ATOM 0 HD22 LEU A 17 1.902 -16.342 -8.484 1.00 52.44 H new ATOM 0 HD23 LEU A 17 0.782 -16.330 -7.101 1.00 52.44 H new ATOM 332 N THR A 18 -2.430 -15.962 -7.049 1.00 32.43 N ATOM 333 CA THR A 18 -2.611 -15.592 -5.651 1.00 21.53 C ATOM 334 C THR A 18 -3.738 -16.395 -5.011 1.00 23.33 C ATOM 335 O THR A 18 -3.656 -16.778 -3.843 1.00 44.40 O ATOM 336 CB THR A 18 -2.918 -14.090 -5.502 1.00 63.32 C ATOM 337 OG1 THR A 18 -4.176 -13.784 -6.113 1.00 70.55 O ATOM 338 CG2 THR A 18 -1.822 -13.249 -6.138 1.00 45.30 C ATOM 0 H THR A 18 -2.521 -15.187 -7.706 1.00 32.43 H new ATOM 0 HA THR A 18 -1.674 -15.816 -5.141 1.00 21.53 H new ATOM 0 HB THR A 18 -2.965 -13.855 -4.439 1.00 63.32 H new ATOM 0 HG1 THR A 18 -4.336 -14.400 -6.858 1.00 70.55 H new ATOM 0 HG21 THR A 18 -2.060 -12.192 -6.021 1.00 45.30 H new ATOM 0 HG22 THR A 18 -0.871 -13.463 -5.651 1.00 45.30 H new ATOM 0 HG23 THR A 18 -1.749 -13.489 -7.199 1.00 45.30 H new ATOM 346 N HIS A 19 -4.790 -16.649 -5.783 1.00 0.45 N ATOM 347 CA HIS A 19 -5.934 -17.408 -5.290 1.00 61.24 C ATOM 348 C HIS A 19 -5.527 -18.835 -4.937 1.00 22.41 C ATOM 349 O HIS A 19 -6.182 -19.496 -4.131 1.00 23.25 O ATOM 350 CB HIS A 19 -7.048 -17.428 -6.337 1.00 13.41 C ATOM 351 CG HIS A 19 -8.420 -17.281 -5.754 1.00 31.31 C ATOM 352 ND1 HIS A 19 -9.034 -18.272 -5.017 1.00 13.21 N ATOM 353 CD2 HIS A 19 -9.297 -16.251 -5.801 1.00 61.22 C ATOM 354 CE1 HIS A 19 -10.230 -17.858 -4.638 1.00 31.04 C ATOM 355 NE2 HIS A 19 -10.414 -16.635 -5.100 1.00 42.43 N ATOM 0 H HIS A 19 -4.874 -16.341 -6.752 1.00 0.45 H new ATOM 0 HA HIS A 19 -6.302 -16.920 -4.388 1.00 61.24 H new ATOM 0 HB2 HIS A 19 -6.878 -16.623 -7.052 1.00 13.41 H new ATOM 0 HB3 HIS A 19 -6.997 -18.364 -6.893 1.00 13.41 H new ATOM 0 HD2 HIS A 19 -9.146 -15.304 -6.297 1.00 61.22 H new ATOM 0 HE1 HIS A 19 -10.937 -18.424 -4.050 1.00 31.04 H new ATOM 0 HE2 HIS A 19 -11.250 -16.068 -4.959 1.00 42.43 H new ATOM 363 N ARG A 20 -4.443 -19.305 -5.546 1.00 2.40 N ATOM 364 CA ARG A 20 -3.950 -20.654 -5.297 1.00 11.11 C ATOM 365 C ARG A 20 -2.735 -20.627 -4.375 1.00 24.32 C ATOM 366 O ARG A 20 -2.317 -21.661 -3.850 1.00 42.45 O ATOM 367 CB ARG A 20 -3.588 -21.339 -6.616 1.00 31.22 C ATOM 368 CG ARG A 20 -3.005 -22.732 -6.439 1.00 1.43 C ATOM 369 CD ARG A 20 -1.504 -22.742 -6.682 1.00 41.03 C ATOM 370 NE ARG A 20 -0.802 -23.605 -5.736 1.00 42.11 N ATOM 371 CZ ARG A 20 0.507 -23.545 -5.518 1.00 42.15 C ATOM 372 NH1 ARG A 20 1.252 -22.667 -6.176 1.00 24.21 N ATOM 373 NH2 ARG A 20 1.073 -24.364 -4.641 1.00 44.13 N ATOM 0 H ARG A 20 -3.889 -18.771 -6.216 1.00 2.40 H new ATOM 0 HA ARG A 20 -4.743 -21.219 -4.808 1.00 11.11 H new ATOM 0 HB2 ARG A 20 -4.480 -21.404 -7.239 1.00 31.22 H new ATOM 0 HB3 ARG A 20 -2.870 -20.719 -7.152 1.00 31.22 H new ATOM 0 HG2 ARG A 20 -3.214 -23.090 -5.431 1.00 1.43 H new ATOM 0 HG3 ARG A 20 -3.491 -23.422 -7.129 1.00 1.43 H new ATOM 0 HD2 ARG A 20 -1.304 -23.080 -7.699 1.00 41.03 H new ATOM 0 HD3 ARG A 20 -1.117 -21.726 -6.602 1.00 41.03 H new ATOM 0 HE ARG A 20 -1.347 -24.292 -5.214 1.00 42.11 H new ATOM 0 HH11 ARG A 20 0.820 -22.036 -6.851 1.00 24.21 H new ATOM 0 HH12 ARG A 20 2.257 -22.623 -6.007 1.00 24.21 H new ATOM 0 HH21 ARG A 20 0.503 -25.041 -4.133 1.00 44.13 H new ATOM 0 HH22 ARG A 20 2.078 -24.317 -4.474 1.00 44.13 H new ATOM 387 N LEU A 21 -2.171 -19.440 -4.182 1.00 0.12 N ATOM 388 CA LEU A 21 -1.003 -19.278 -3.323 1.00 63.13 C ATOM 389 C LEU A 21 -1.415 -18.854 -1.917 1.00 43.23 C ATOM 390 O LEU A 21 -0.691 -19.089 -0.949 1.00 41.04 O ATOM 391 CB LEU A 21 -0.046 -18.245 -3.920 1.00 42.43 C ATOM 392 CG LEU A 21 0.863 -17.519 -2.927 1.00 52.15 C ATOM 393 CD1 LEU A 21 1.808 -18.501 -2.253 1.00 1.32 C ATOM 394 CD2 LEU A 21 1.645 -16.417 -3.628 1.00 25.55 C ATOM 0 H LEU A 21 -2.504 -18.575 -4.609 1.00 0.12 H new ATOM 0 HA LEU A 21 -0.495 -20.240 -3.258 1.00 63.13 H new ATOM 0 HB2 LEU A 21 0.582 -18.745 -4.658 1.00 42.43 H new ATOM 0 HB3 LEU A 21 -0.635 -17.500 -4.455 1.00 42.43 H new ATOM 0 HG LEU A 21 0.239 -17.062 -2.159 1.00 52.15 H new ATOM 0 HD11 LEU A 21 2.447 -17.967 -1.550 1.00 1.32 H new ATOM 0 HD12 LEU A 21 1.229 -19.254 -1.718 1.00 1.32 H new ATOM 0 HD13 LEU A 21 2.426 -18.988 -3.008 1.00 1.32 H new ATOM 0 HD21 LEU A 21 2.287 -15.911 -2.907 1.00 25.55 H new ATOM 0 HD22 LEU A 21 2.259 -16.852 -4.417 1.00 25.55 H new ATOM 0 HD23 LEU A 21 0.951 -15.698 -4.063 1.00 25.55 H new ATOM 406 N PHE A 22 -2.583 -18.229 -1.812 1.00 21.33 N ATOM 407 CA PHE A 22 -3.092 -17.773 -0.524 1.00 34.33 C ATOM 408 C PHE A 22 -4.032 -18.809 0.087 1.00 50.10 C ATOM 409 O PHE A 22 -3.663 -19.526 1.017 1.00 3.44 O ATOM 410 CB PHE A 22 -3.822 -16.438 -0.684 1.00 2.23 C ATOM 411 CG PHE A 22 -2.913 -15.245 -0.600 1.00 52.33 C ATOM 412 CD1 PHE A 22 -2.485 -14.768 0.628 1.00 22.11 C ATOM 413 CD2 PHE A 22 -2.488 -14.600 -1.750 1.00 41.54 C ATOM 414 CE1 PHE A 22 -1.648 -13.671 0.708 1.00 13.44 C ATOM 415 CE2 PHE A 22 -1.651 -13.502 -1.676 1.00 72.03 C ATOM 416 CZ PHE A 22 -1.232 -13.036 -0.445 1.00 61.24 C ATOM 0 H PHE A 22 -3.195 -18.027 -2.603 1.00 21.33 H new ATOM 0 HA PHE A 22 -2.243 -17.637 0.146 1.00 34.33 H new ATOM 0 HB2 PHE A 22 -4.336 -16.427 -1.645 1.00 2.23 H new ATOM 0 HB3 PHE A 22 -4.588 -16.357 0.088 1.00 2.23 H new ATOM 0 HD1 PHE A 22 -2.809 -15.259 1.534 1.00 22.11 H new ATOM 0 HD2 PHE A 22 -2.814 -14.959 -2.715 1.00 41.54 H new ATOM 0 HE1 PHE A 22 -1.320 -13.311 1.672 1.00 13.44 H new ATOM 0 HE2 PHE A 22 -1.325 -13.009 -2.580 1.00 72.03 H new ATOM 0 HZ PHE A 22 -0.580 -12.177 -0.385 1.00 61.24 H new ATOM 426 N ARG A 23 -5.249 -18.881 -0.443 1.00 44.41 N ATOM 427 CA ARG A 23 -6.242 -19.827 0.050 1.00 14.51 C ATOM 428 C ARG A 23 -6.370 -21.021 -0.891 1.00 21.14 C ATOM 429 O ARG A 23 -7.409 -21.680 -0.936 1.00 22.12 O ATOM 430 CB ARG A 23 -7.600 -19.138 0.205 1.00 61.42 C ATOM 431 CG ARG A 23 -8.228 -18.727 -1.117 1.00 10.44 C ATOM 432 CD ARG A 23 -8.374 -17.216 -1.217 1.00 63.34 C ATOM 433 NE ARG A 23 -9.744 -16.780 -0.963 1.00 31.31 N ATOM 434 CZ ARG A 23 -10.172 -15.541 -1.175 1.00 12.25 C ATOM 435 NH1 ARG A 23 -9.341 -14.620 -1.642 1.00 52.41 N ATOM 436 NH2 ARG A 23 -11.434 -15.221 -0.919 1.00 13.22 N ATOM 0 H ARG A 23 -5.571 -18.295 -1.214 1.00 44.41 H new ATOM 0 HA ARG A 23 -5.911 -20.188 1.024 1.00 14.51 H new ATOM 0 HB2 ARG A 23 -8.281 -19.809 0.728 1.00 61.42 H new ATOM 0 HB3 ARG A 23 -7.480 -18.254 0.831 1.00 61.42 H new ATOM 0 HG2 ARG A 23 -7.614 -19.090 -1.941 1.00 10.44 H new ATOM 0 HG3 ARG A 23 -9.207 -19.196 -1.218 1.00 10.44 H new ATOM 0 HD2 ARG A 23 -7.704 -16.739 -0.502 1.00 63.34 H new ATOM 0 HD3 ARG A 23 -8.067 -16.887 -2.210 1.00 63.34 H new ATOM 0 HE ARG A 23 -10.409 -17.465 -0.603 1.00 31.31 H new ATOM 0 HH11 ARG A 23 -8.370 -14.862 -1.839 1.00 52.41 H new ATOM 0 HH12 ARG A 23 -9.672 -13.669 -1.804 1.00 52.41 H new ATOM 0 HH21 ARG A 23 -12.076 -15.927 -0.559 1.00 13.22 H new ATOM 0 HH22 ARG A 23 -11.762 -14.269 -1.082 1.00 13.22 H new ATOM 450 N ARG A 24 -5.307 -21.294 -1.640 1.00 42.42 N ATOM 451 CA ARG A 24 -5.300 -22.407 -2.581 1.00 74.21 C ATOM 452 C ARG A 24 -6.521 -22.354 -3.495 1.00 52.30 C ATOM 453 O ARG A 24 -7.404 -23.209 -3.419 1.00 5.21 O ATOM 454 CB ARG A 24 -5.272 -23.739 -1.828 1.00 43.41 C ATOM 455 CG ARG A 24 -3.916 -24.068 -1.225 1.00 61.34 C ATOM 456 CD ARG A 24 -4.007 -24.260 0.280 1.00 13.54 C ATOM 457 NE ARG A 24 -2.981 -25.170 0.780 1.00 63.32 N ATOM 458 CZ ARG A 24 -1.711 -24.822 0.955 1.00 41.44 C ATOM 459 NH1 ARG A 24 -1.314 -23.589 0.672 1.00 3.53 N ATOM 460 NH2 ARG A 24 -0.836 -25.707 1.413 1.00 25.12 N ATOM 0 H ARG A 24 -4.439 -20.759 -1.613 1.00 42.42 H new ATOM 0 HA ARG A 24 -4.403 -22.325 -3.195 1.00 74.21 H new ATOM 0 HB2 ARG A 24 -6.017 -23.713 -1.033 1.00 43.41 H new ATOM 0 HB3 ARG A 24 -5.561 -24.539 -2.510 1.00 43.41 H new ATOM 0 HG2 ARG A 24 -3.522 -24.974 -1.685 1.00 61.34 H new ATOM 0 HG3 ARG A 24 -3.213 -23.266 -1.449 1.00 61.34 H new ATOM 0 HD2 ARG A 24 -3.907 -23.294 0.775 1.00 13.54 H new ATOM 0 HD3 ARG A 24 -4.992 -24.649 0.537 1.00 13.54 H new ATOM 0 HE ARG A 24 -3.254 -26.126 1.008 1.00 63.32 H new ATOM 0 HH11 ARG A 24 -1.984 -22.906 0.319 1.00 3.53 H new ATOM 0 HH12 ARG A 24 -0.338 -23.324 0.807 1.00 3.53 H new ATOM 0 HH21 ARG A 24 -1.138 -26.657 1.631 1.00 25.12 H new ATOM 0 HH22 ARG A 24 0.139 -25.438 1.547 1.00 25.12 H new TER 474 ARG A 24