USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 249 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 : B 1 GLU N :NH3+ -116:sc= 0.789 (180deg=-1.55!) USER MOD Single : B 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 4 THR OG1 : rot 80:sc= 1.13 USER MOD Single : B 6 CYS SG : rot 180:sc= 0.00435 USER MOD Single : B 8 SER OG : rot 68:sc= 1.31 USER MOD Single : B 14 THR OG1 : rot 55:sc= 1.18 USER MOD Single : B 21 SER OG : rot 102:sc= 1.25 USER MOD Single : B 22 LYS NZ :NH3+ 169:sc= -0.0109 (180deg=-0.141) USER MOD Single : B 27 THR OG1 : rot 180:sc=-0.000249 USER MOD Single : B 28 SER OG : rot -49:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU B 1 4.627 -17.857 -0.729 1.00 0.99 N ATOM 2 CA GLU B 1 3.299 -17.685 -0.077 1.00 0.85 C ATOM 3 C GLU B 1 2.194 -17.466 -1.108 1.00 0.78 C ATOM 4 O GLU B 1 2.360 -16.712 -2.063 1.00 0.76 O ATOM 5 CB GLU B 1 3.370 -16.503 0.912 1.00 0.78 C ATOM 6 CG GLU B 1 3.485 -15.116 0.276 1.00 0.69 C ATOM 7 CD GLU B 1 4.855 -14.820 -0.319 1.00 0.80 C ATOM 8 OE1 GLU B 1 5.755 -15.677 -0.193 1.00 0.95 O ATOM 9 OE2 GLU B 1 5.022 -13.735 -0.915 1.00 0.82 O ATOM 0 H1 GLU B 1 4.987 -18.814 -0.537 1.00 0.99 H new ATOM 0 H2 GLU B 1 4.530 -17.723 -1.756 1.00 0.99 H new ATOM 0 H3 GLU B 1 5.293 -17.154 -0.350 1.00 0.99 H new ATOM 0 HA GLU B 1 3.053 -18.598 0.465 1.00 0.85 H new ATOM 0 HB2 GLU B 1 2.479 -16.523 1.539 1.00 0.78 H new ATOM 0 HB3 GLU B 1 4.226 -16.654 1.570 1.00 0.78 H new ATOM 0 HG2 GLU B 1 2.732 -15.023 -0.507 1.00 0.69 H new ATOM 0 HG3 GLU B 1 3.257 -14.362 1.029 1.00 0.69 H new ATOM 18 N LYS B 2 1.062 -18.137 -0.909 1.00 0.84 N ATOM 19 CA LYS B 2 -0.076 -18.009 -1.820 1.00 0.89 C ATOM 20 C LYS B 2 -0.679 -16.605 -1.732 1.00 0.72 C ATOM 21 O LYS B 2 -1.332 -16.130 -2.658 1.00 0.79 O ATOM 22 CB LYS B 2 -1.141 -19.057 -1.493 1.00 1.09 C ATOM 23 CG LYS B 2 -1.615 -19.013 -0.051 1.00 1.12 C ATOM 24 CD LYS B 2 -2.719 -20.021 0.207 1.00 1.38 C ATOM 25 CE LYS B 2 -3.125 -20.025 1.670 1.00 1.48 C ATOM 26 NZ LYS B 2 -4.247 -20.964 1.937 1.00 1.76 N ATOM 0 H LYS B 2 0.907 -18.774 -0.127 1.00 0.84 H new ATOM 0 HA LYS B 2 0.280 -18.174 -2.837 1.00 0.89 H new ATOM 0 HB2 LYS B 2 -1.997 -18.911 -2.152 1.00 1.09 H new ATOM 0 HB3 LYS B 2 -0.740 -20.048 -1.705 1.00 1.09 H new ATOM 0 HG2 LYS B 2 -0.775 -19.214 0.614 1.00 1.12 H new ATOM 0 HG3 LYS B 2 -1.975 -18.011 0.184 1.00 1.12 H new ATOM 0 HD2 LYS B 2 -3.584 -19.784 -0.413 1.00 1.38 H new ATOM 0 HD3 LYS B 2 -2.382 -21.016 -0.083 1.00 1.38 H new ATOM 0 HE2 LYS B 2 -2.267 -20.302 2.283 1.00 1.48 H new ATOM 0 HE3 LYS B 2 -3.417 -19.018 1.967 1.00 1.48 H new ATOM 0 HZ1 LYS B 2 -4.491 -20.935 2.947 1.00 1.76 H new ATOM 0 HZ2 LYS B 2 -5.075 -20.685 1.372 1.00 1.76 H new ATOM 0 HZ3 LYS B 2 -3.961 -21.930 1.678 1.00 1.76 H new ATOM 40 N MET B 3 -0.443 -15.951 -0.599 1.00 0.58 N ATOM 41 CA MET B 3 -0.950 -14.595 -0.360 1.00 0.49 C ATOM 42 C MET B 3 0.030 -13.523 -0.862 1.00 0.37 C ATOM 43 O MET B 3 -0.070 -12.352 -0.490 1.00 0.39 O ATOM 44 CB MET B 3 -1.195 -14.394 1.134 1.00 0.57 C ATOM 45 CG MET B 3 0.052 -14.622 1.971 1.00 0.57 C ATOM 46 SD MET B 3 -0.181 -14.212 3.710 1.00 0.83 S ATOM 47 CE MET B 3 1.474 -14.471 4.345 1.00 0.99 C ATOM 0 H MET B 3 0.099 -16.337 0.175 1.00 0.58 H new ATOM 0 HA MET B 3 -1.883 -14.487 -0.914 1.00 0.49 H new ATOM 0 HB2 MET B 3 -1.561 -13.382 1.304 1.00 0.57 H new ATOM 0 HB3 MET B 3 -1.978 -15.076 1.464 1.00 0.57 H new ATOM 0 HG2 MET B 3 0.353 -15.666 1.887 1.00 0.57 H new ATOM 0 HG3 MET B 3 0.868 -14.022 1.568 1.00 0.57 H new ATOM 0 HE1 MET B 3 1.491 -14.257 5.414 1.00 0.99 H new ATOM 0 HE2 MET B 3 1.770 -15.507 4.178 1.00 0.99 H new ATOM 0 HE3 MET B 3 2.169 -13.807 3.831 1.00 0.99 H new ATOM 57 N THR B 4 0.983 -13.941 -1.689 1.00 0.40 N ATOM 58 CA THR B 4 2.005 -13.040 -2.233 1.00 0.41 C ATOM 59 C THR B 4 1.397 -11.860 -3.007 1.00 0.40 C ATOM 60 O THR B 4 1.922 -10.746 -2.965 1.00 0.41 O ATOM 61 CB THR B 4 3.009 -13.805 -3.130 1.00 0.55 C ATOM 62 OG1 THR B 4 4.172 -13.004 -3.354 1.00 0.67 O ATOM 63 CG2 THR B 4 2.390 -14.206 -4.465 1.00 0.66 C ATOM 0 H THR B 4 1.073 -14.908 -2.002 1.00 0.40 H new ATOM 0 HA THR B 4 2.539 -12.630 -1.376 1.00 0.41 H new ATOM 0 HB THR B 4 3.287 -14.720 -2.607 1.00 0.55 H new ATOM 0 HG1 THR B 4 4.766 -13.065 -2.577 1.00 0.67 H new ATOM 0 HG21 THR B 4 3.129 -14.740 -5.063 1.00 0.66 H new ATOM 0 HG22 THR B 4 1.530 -14.852 -4.288 1.00 0.66 H new ATOM 0 HG23 THR B 4 2.068 -13.312 -5.000 1.00 0.66 H new ATOM 71 N LEU B 5 0.284 -12.097 -3.699 1.00 0.45 N ATOM 72 CA LEU B 5 -0.385 -11.040 -4.456 1.00 0.51 C ATOM 73 C LEU B 5 -0.997 -10.001 -3.514 1.00 0.45 C ATOM 74 O LEU B 5 -0.918 -8.795 -3.750 1.00 0.49 O ATOM 75 CB LEU B 5 -1.477 -11.633 -5.354 1.00 0.64 C ATOM 76 CG LEU B 5 -0.989 -12.623 -6.413 1.00 0.78 C ATOM 77 CD1 LEU B 5 -2.168 -13.197 -7.184 1.00 0.93 C ATOM 78 CD2 LEU B 5 -0.010 -11.950 -7.364 1.00 0.93 C ATOM 0 H LEU B 5 -0.172 -13.008 -3.751 1.00 0.45 H new ATOM 0 HA LEU B 5 0.361 -10.549 -5.080 1.00 0.51 H new ATOM 0 HB2 LEU B 5 -2.210 -12.135 -4.723 1.00 0.64 H new ATOM 0 HB3 LEU B 5 -1.995 -10.816 -5.856 1.00 0.64 H new ATOM 0 HG LEU B 5 -0.472 -13.440 -5.909 1.00 0.78 H new ATOM 0 HD11 LEU B 5 -1.805 -13.900 -7.934 1.00 0.93 H new ATOM 0 HD12 LEU B 5 -2.836 -13.714 -6.495 1.00 0.93 H new ATOM 0 HD13 LEU B 5 -2.709 -12.389 -7.676 1.00 0.93 H new ATOM 0 HD21 LEU B 5 0.326 -12.670 -8.110 1.00 0.93 H new ATOM 0 HD22 LEU B 5 -0.502 -11.115 -7.862 1.00 0.93 H new ATOM 0 HD23 LEU B 5 0.849 -11.582 -6.802 1.00 0.93 H new ATOM 90 N CYS B 6 -1.610 -10.485 -2.439 1.00 0.43 N ATOM 91 CA CYS B 6 -2.244 -9.618 -1.455 1.00 0.45 C ATOM 92 C CYS B 6 -1.242 -8.754 -0.714 1.00 0.39 C ATOM 93 O CYS B 6 -1.439 -7.554 -0.599 1.00 0.42 O ATOM 94 CB CYS B 6 -2.972 -10.430 -0.427 1.00 0.49 C ATOM 95 SG CYS B 6 -4.143 -11.634 -1.098 1.00 0.66 S ATOM 0 H CYS B 6 -1.681 -11.480 -2.227 1.00 0.43 H new ATOM 0 HA CYS B 6 -2.929 -8.981 -2.015 1.00 0.45 H new ATOM 0 HB2 CYS B 6 -2.239 -10.958 0.183 1.00 0.49 H new ATOM 0 HB3 CYS B 6 -3.510 -9.752 0.236 1.00 0.49 H new ATOM 0 HG CYS B 6 -4.710 -12.278 -0.122 1.00 0.66 H new ATOM 101 N ILE B 7 -0.172 -9.358 -0.190 1.00 0.35 N ATOM 102 CA ILE B 7 0.833 -8.582 0.537 1.00 0.34 C ATOM 103 C ILE B 7 1.420 -7.541 -0.393 1.00 0.35 C ATOM 104 O ILE B 7 1.637 -6.400 0.004 1.00 0.40 O ATOM 105 CB ILE B 7 1.938 -9.465 1.184 1.00 0.36 C ATOM 106 CG1 ILE B 7 2.893 -8.602 2.021 1.00 0.71 C ATOM 107 CG2 ILE B 7 2.709 -10.250 0.134 1.00 0.56 C ATOM 108 CD1 ILE B 7 3.868 -9.405 2.863 1.00 1.45 C ATOM 0 H ILE B 7 0.018 -10.358 -0.253 1.00 0.35 H new ATOM 0 HA ILE B 7 0.338 -8.088 1.373 1.00 0.34 H new ATOM 0 HB ILE B 7 1.448 -10.183 1.841 1.00 0.36 H new ATOM 0 HG12 ILE B 7 3.456 -7.949 1.354 1.00 0.71 H new ATOM 0 HG13 ILE B 7 2.306 -7.959 2.676 1.00 0.71 H new ATOM 0 HG21 ILE B 7 3.473 -10.856 0.621 1.00 0.56 H new ATOM 0 HG22 ILE B 7 2.024 -10.899 -0.411 1.00 0.56 H new ATOM 0 HG23 ILE B 7 3.184 -9.558 -0.562 1.00 0.56 H new ATOM 0 HD11 ILE B 7 4.509 -8.726 3.425 1.00 1.45 H new ATOM 0 HD12 ILE B 7 3.314 -10.038 3.556 1.00 1.45 H new ATOM 0 HD13 ILE B 7 4.482 -10.028 2.213 1.00 1.45 H new ATOM 120 N SER B 8 1.581 -7.916 -1.657 1.00 0.37 N ATOM 121 CA SER B 8 2.049 -6.984 -2.665 1.00 0.42 C ATOM 122 C SER B 8 1.037 -5.849 -2.799 1.00 0.43 C ATOM 123 O SER B 8 1.391 -4.725 -3.138 1.00 0.46 O ATOM 124 CB SER B 8 2.244 -7.677 -4.015 1.00 0.49 C ATOM 125 OG SER B 8 3.242 -8.679 -3.937 1.00 0.54 O ATOM 0 H SER B 8 1.394 -8.857 -2.003 1.00 0.37 H new ATOM 0 HA SER B 8 3.016 -6.587 -2.355 1.00 0.42 H new ATOM 0 HB2 SER B 8 1.303 -8.122 -4.338 1.00 0.49 H new ATOM 0 HB3 SER B 8 2.523 -6.940 -4.768 1.00 0.49 H new ATOM 0 HG SER B 8 2.925 -9.413 -3.369 1.00 0.54 H new ATOM 131 N VAL B 9 -0.232 -6.133 -2.508 1.00 0.45 N ATOM 132 CA VAL B 9 -1.246 -5.114 -2.589 1.00 0.50 C ATOM 133 C VAL B 9 -1.363 -4.326 -1.294 1.00 0.49 C ATOM 134 O VAL B 9 -1.601 -3.121 -1.325 1.00 0.53 O ATOM 135 CB VAL B 9 -2.589 -5.740 -2.999 1.00 0.59 C ATOM 136 CG1 VAL B 9 -3.765 -5.014 -2.380 1.00 0.72 C ATOM 137 CG2 VAL B 9 -2.717 -5.773 -4.513 1.00 0.72 C ATOM 0 H VAL B 9 -0.567 -7.052 -2.219 1.00 0.45 H new ATOM 0 HA VAL B 9 -0.951 -4.399 -3.357 1.00 0.50 H new ATOM 0 HB VAL B 9 -2.604 -6.762 -2.620 1.00 0.59 H new ATOM 0 HG11 VAL B 9 -4.693 -5.489 -2.696 1.00 0.72 H new ATOM 0 HG12 VAL B 9 -3.688 -5.056 -1.294 1.00 0.72 H new ATOM 0 HG13 VAL B 9 -3.762 -3.973 -2.704 1.00 0.72 H new ATOM 0 HG21 VAL B 9 -3.673 -6.219 -4.788 1.00 0.72 H new ATOM 0 HG22 VAL B 9 -2.664 -4.757 -4.905 1.00 0.72 H new ATOM 0 HG23 VAL B 9 -1.905 -6.367 -4.934 1.00 0.72 H new ATOM 147 N LEU B 10 -1.145 -4.974 -0.160 1.00 0.48 N ATOM 148 CA LEU B 10 -1.202 -4.254 1.102 1.00 0.52 C ATOM 149 C LEU B 10 -0.019 -3.308 1.151 1.00 0.47 C ATOM 150 O LEU B 10 -0.088 -2.216 1.725 1.00 0.52 O ATOM 151 CB LEU B 10 -1.258 -5.194 2.325 1.00 0.57 C ATOM 152 CG LEU B 10 -0.055 -6.115 2.569 1.00 0.57 C ATOM 153 CD1 LEU B 10 1.065 -5.386 3.302 1.00 0.67 C ATOM 154 CD2 LEU B 10 -0.492 -7.340 3.360 1.00 0.67 C ATOM 0 H LEU B 10 -0.933 -5.969 -0.086 1.00 0.48 H new ATOM 0 HA LEU B 10 -2.130 -3.685 1.153 1.00 0.52 H new ATOM 0 HB2 LEU B 10 -1.397 -4.580 3.215 1.00 0.57 H new ATOM 0 HB3 LEU B 10 -2.146 -5.819 2.228 1.00 0.57 H new ATOM 0 HG LEU B 10 0.332 -6.430 1.600 1.00 0.57 H new ATOM 0 HD11 LEU B 10 1.901 -6.067 3.459 1.00 0.67 H new ATOM 0 HD12 LEU B 10 1.396 -4.536 2.706 1.00 0.67 H new ATOM 0 HD13 LEU B 10 0.699 -5.033 4.266 1.00 0.67 H new ATOM 0 HD21 LEU B 10 0.367 -7.989 3.529 1.00 0.67 H new ATOM 0 HD22 LEU B 10 -0.904 -7.026 4.319 1.00 0.67 H new ATOM 0 HD23 LEU B 10 -1.252 -7.883 2.799 1.00 0.67 H new ATOM 166 N LEU B 11 1.056 -3.702 0.473 1.00 0.42 N ATOM 167 CA LEU B 11 2.214 -2.846 0.400 1.00 0.42 C ATOM 168 C LEU B 11 2.043 -1.849 -0.720 1.00 0.40 C ATOM 169 O LEU B 11 2.466 -0.719 -0.587 1.00 0.42 O ATOM 170 CB LEU B 11 3.527 -3.600 0.265 1.00 0.43 C ATOM 171 CG LEU B 11 3.651 -4.580 -0.903 1.00 0.43 C ATOM 172 CD1 LEU B 11 4.131 -3.870 -2.162 1.00 0.47 C ATOM 173 CD2 LEU B 11 4.609 -5.707 -0.543 1.00 0.49 C ATOM 0 H LEU B 11 1.140 -4.591 -0.021 1.00 0.42 H new ATOM 0 HA LEU B 11 2.278 -2.322 1.353 1.00 0.42 H new ATOM 0 HB2 LEU B 11 4.330 -2.868 0.179 1.00 0.43 H new ATOM 0 HB3 LEU B 11 3.697 -4.152 1.189 1.00 0.43 H new ATOM 0 HG LEU B 11 2.664 -4.999 -1.101 1.00 0.43 H new ATOM 0 HD11 LEU B 11 4.211 -4.589 -2.977 1.00 0.47 H new ATOM 0 HD12 LEU B 11 3.419 -3.091 -2.434 1.00 0.47 H new ATOM 0 HD13 LEU B 11 5.107 -3.422 -1.977 1.00 0.47 H new ATOM 0 HD21 LEU B 11 4.689 -6.398 -1.382 1.00 0.49 H new ATOM 0 HD22 LEU B 11 5.592 -5.292 -0.320 1.00 0.49 H new ATOM 0 HD23 LEU B 11 4.233 -6.239 0.331 1.00 0.49 H new ATOM 185 N ALA B 12 1.385 -2.244 -1.817 1.00 0.40 N ATOM 186 CA ALA B 12 1.146 -1.294 -2.894 1.00 0.42 C ATOM 187 C ALA B 12 0.327 -0.157 -2.325 1.00 0.42 C ATOM 188 O ALA B 12 0.590 1.011 -2.598 1.00 0.41 O ATOM 189 CB ALA B 12 0.443 -1.941 -4.078 1.00 0.47 C ATOM 0 H ALA B 12 1.022 -3.184 -1.975 1.00 0.40 H new ATOM 0 HA ALA B 12 2.097 -0.925 -3.277 1.00 0.42 H new ATOM 0 HB1 ALA B 12 0.284 -1.197 -4.858 1.00 0.47 H new ATOM 0 HB2 ALA B 12 1.059 -2.751 -4.469 1.00 0.47 H new ATOM 0 HB3 ALA B 12 -0.519 -2.340 -3.756 1.00 0.47 H new ATOM 195 N LEU B 13 -0.626 -0.512 -1.464 1.00 0.46 N ATOM 196 CA LEU B 13 -1.430 0.490 -0.790 1.00 0.50 C ATOM 197 C LEU B 13 -0.541 1.302 0.155 1.00 0.50 C ATOM 198 O LEU B 13 -0.534 2.534 0.117 1.00 0.51 O ATOM 199 CB LEU B 13 -2.556 -0.182 -0.017 1.00 0.59 C ATOM 200 CG LEU B 13 -3.567 -0.928 -0.882 1.00 0.66 C ATOM 201 CD1 LEU B 13 -4.335 -1.927 -0.042 1.00 0.75 C ATOM 202 CD2 LEU B 13 -4.518 0.049 -1.556 1.00 0.75 C ATOM 0 H LEU B 13 -0.854 -1.477 -1.223 1.00 0.46 H new ATOM 0 HA LEU B 13 -1.871 1.161 -1.527 1.00 0.50 H new ATOM 0 HB2 LEU B 13 -2.121 -0.883 0.696 1.00 0.59 H new ATOM 0 HB3 LEU B 13 -3.083 0.576 0.562 1.00 0.59 H new ATOM 0 HG LEU B 13 -3.028 -1.469 -1.660 1.00 0.66 H new ATOM 0 HD11 LEU B 13 -5.054 -2.454 -0.670 1.00 0.75 H new ATOM 0 HD12 LEU B 13 -3.641 -2.645 0.395 1.00 0.75 H new ATOM 0 HD13 LEU B 13 -4.864 -1.403 0.754 1.00 0.75 H new ATOM 0 HD21 LEU B 13 -5.232 -0.502 -2.169 1.00 0.75 H new ATOM 0 HD22 LEU B 13 -5.055 0.617 -0.796 1.00 0.75 H new ATOM 0 HD23 LEU B 13 -3.950 0.733 -2.187 1.00 0.75 H new ATOM 214 N THR B 14 0.235 0.594 0.982 1.00 0.52 N ATOM 215 CA THR B 14 1.147 1.220 1.917 1.00 0.55 C ATOM 216 C THR B 14 2.142 2.148 1.209 1.00 0.51 C ATOM 217 O THR B 14 2.239 3.332 1.543 1.00 0.54 O ATOM 218 CB THR B 14 1.920 0.150 2.696 1.00 0.60 C ATOM 219 OG1 THR B 14 1.019 -0.668 3.452 1.00 0.67 O ATOM 220 CG2 THR B 14 2.910 0.797 3.619 1.00 0.72 C ATOM 0 H THR B 14 0.241 -0.425 1.015 1.00 0.52 H new ATOM 0 HA THR B 14 0.548 1.821 2.602 1.00 0.55 H new ATOM 0 HB THR B 14 2.453 -0.478 1.982 1.00 0.60 H new ATOM 0 HG1 THR B 14 0.343 -1.049 2.854 1.00 0.67 H new ATOM 0 HG21 THR B 14 3.453 0.027 4.167 1.00 0.72 H new ATOM 0 HG22 THR B 14 3.613 1.393 3.038 1.00 0.72 H new ATOM 0 HG23 THR B 14 2.384 1.441 4.323 1.00 0.72 H new ATOM 228 N VAL B 15 2.871 1.625 0.217 1.00 0.47 N ATOM 229 CA VAL B 15 3.809 2.429 -0.515 1.00 0.45 C ATOM 230 C VAL B 15 3.112 3.614 -1.167 1.00 0.40 C ATOM 231 O VAL B 15 3.598 4.741 -1.098 1.00 0.42 O ATOM 232 CB VAL B 15 4.511 1.621 -1.592 1.00 0.46 C ATOM 233 CG1 VAL B 15 5.359 2.557 -2.392 1.00 0.51 C ATOM 234 CG2 VAL B 15 5.344 0.508 -0.981 1.00 0.55 C ATOM 0 H VAL B 15 2.818 0.652 -0.083 1.00 0.47 H new ATOM 0 HA VAL B 15 4.549 2.786 0.201 1.00 0.45 H new ATOM 0 HB VAL B 15 3.776 1.143 -2.240 1.00 0.46 H new ATOM 0 HG11 VAL B 15 5.876 2.001 -3.174 1.00 0.51 H new ATOM 0 HG12 VAL B 15 4.728 3.322 -2.846 1.00 0.51 H new ATOM 0 HG13 VAL B 15 6.092 3.032 -1.740 1.00 0.51 H new ATOM 0 HG21 VAL B 15 5.836 -0.055 -1.774 1.00 0.55 H new ATOM 0 HG22 VAL B 15 6.097 0.938 -0.320 1.00 0.55 H new ATOM 0 HG23 VAL B 15 4.698 -0.158 -0.410 1.00 0.55 H new ATOM 244 N PHE B 16 1.960 3.360 -1.783 1.00 0.37 N ATOM 245 CA PHE B 16 1.191 4.432 -2.413 1.00 0.35 C ATOM 246 C PHE B 16 0.942 5.540 -1.390 1.00 0.37 C ATOM 247 O PHE B 16 1.050 6.721 -1.689 1.00 0.36 O ATOM 248 CB PHE B 16 -0.139 3.905 -2.961 1.00 0.40 C ATOM 249 CG PHE B 16 -0.931 4.921 -3.735 1.00 0.44 C ATOM 250 CD1 PHE B 16 -0.400 5.520 -4.865 1.00 0.53 C ATOM 251 CD2 PHE B 16 -2.208 5.276 -3.332 1.00 0.57 C ATOM 252 CE1 PHE B 16 -1.125 6.456 -5.578 1.00 0.67 C ATOM 253 CE2 PHE B 16 -2.939 6.211 -4.039 1.00 0.70 C ATOM 254 CZ PHE B 16 -2.398 6.801 -5.165 1.00 0.73 C ATOM 0 H PHE B 16 1.542 2.433 -1.860 1.00 0.37 H new ATOM 0 HA PHE B 16 1.762 4.830 -3.252 1.00 0.35 H new ATOM 0 HB2 PHE B 16 0.060 3.048 -3.605 1.00 0.40 H new ATOM 0 HB3 PHE B 16 -0.745 3.545 -2.129 1.00 0.40 H new ATOM 0 HD1 PHE B 16 0.593 5.252 -5.193 1.00 0.53 H new ATOM 0 HD2 PHE B 16 -2.637 4.816 -2.454 1.00 0.57 H new ATOM 0 HE1 PHE B 16 -0.698 6.917 -6.456 1.00 0.67 H new ATOM 0 HE2 PHE B 16 -3.932 6.480 -3.712 1.00 0.70 H new ATOM 0 HZ PHE B 16 -2.969 7.530 -5.721 1.00 0.73 H new ATOM 264 N LEU B 17 0.653 5.145 -0.166 1.00 0.44 N ATOM 265 CA LEU B 17 0.442 6.105 0.899 1.00 0.50 C ATOM 266 C LEU B 17 1.757 6.785 1.301 1.00 0.50 C ATOM 267 O LEU B 17 1.759 7.960 1.678 1.00 0.53 O ATOM 268 CB LEU B 17 -0.183 5.415 2.106 1.00 0.60 C ATOM 269 CG LEU B 17 -1.551 4.790 1.847 1.00 0.64 C ATOM 270 CD1 LEU B 17 -1.846 3.728 2.887 1.00 0.74 C ATOM 271 CD2 LEU B 17 -2.636 5.857 1.846 1.00 0.77 C ATOM 0 H LEU B 17 0.559 4.169 0.115 1.00 0.44 H new ATOM 0 HA LEU B 17 -0.237 6.875 0.533 1.00 0.50 H new ATOM 0 HB2 LEU B 17 0.496 4.637 2.455 1.00 0.60 H new ATOM 0 HB3 LEU B 17 -0.278 6.141 2.914 1.00 0.60 H new ATOM 0 HG LEU B 17 -1.538 4.319 0.864 1.00 0.64 H new ATOM 0 HD11 LEU B 17 -2.825 3.289 2.692 1.00 0.74 H new ATOM 0 HD12 LEU B 17 -1.084 2.950 2.839 1.00 0.74 H new ATOM 0 HD13 LEU B 17 -1.842 4.179 3.879 1.00 0.74 H new ATOM 0 HD21 LEU B 17 -3.604 5.392 1.660 1.00 0.77 H new ATOM 0 HD22 LEU B 17 -2.655 6.358 2.814 1.00 0.77 H new ATOM 0 HD23 LEU B 17 -2.428 6.587 1.064 1.00 0.77 H new ATOM 283 N LEU B 18 2.888 6.064 1.199 1.00 0.50 N ATOM 284 CA LEU B 18 4.157 6.611 1.542 1.00 0.55 C ATOM 285 C LEU B 18 4.511 7.717 0.571 1.00 0.50 C ATOM 286 O LEU B 18 4.895 8.820 0.961 1.00 0.55 O ATOM 287 CB LEU B 18 5.140 5.445 1.509 1.00 0.59 C ATOM 288 CG LEU B 18 6.183 5.420 0.400 1.00 0.60 C ATOM 289 CD1 LEU B 18 7.205 6.519 0.596 1.00 0.71 C ATOM 290 CD2 LEU B 18 6.872 4.066 0.349 1.00 0.67 C ATOM 0 H LEU B 18 2.919 5.097 0.877 1.00 0.50 H new ATOM 0 HA LEU B 18 4.171 7.068 2.531 1.00 0.55 H new ATOM 0 HB2 LEU B 18 5.667 5.425 2.463 1.00 0.59 H new ATOM 0 HB3 LEU B 18 4.562 4.523 1.445 1.00 0.59 H new ATOM 0 HG LEU B 18 5.673 5.590 -0.548 1.00 0.60 H new ATOM 0 HD11 LEU B 18 7.939 6.481 -0.209 1.00 0.71 H new ATOM 0 HD12 LEU B 18 6.705 7.487 0.585 1.00 0.71 H new ATOM 0 HD13 LEU B 18 7.708 6.382 1.553 1.00 0.71 H new ATOM 0 HD21 LEU B 18 7.614 4.065 -0.449 1.00 0.67 H new ATOM 0 HD22 LEU B 18 7.364 3.872 1.302 1.00 0.67 H new ATOM 0 HD23 LEU B 18 6.133 3.288 0.157 1.00 0.67 H new ATOM 302 N LEU B 19 4.371 7.407 -0.701 1.00 0.44 N ATOM 303 CA LEU B 19 4.670 8.381 -1.735 1.00 0.43 C ATOM 304 C LEU B 19 3.683 9.526 -1.679 1.00 0.41 C ATOM 305 O LEU B 19 4.096 10.673 -1.632 1.00 0.47 O ATOM 306 CB LEU B 19 4.747 7.730 -3.120 1.00 0.42 C ATOM 307 CG LEU B 19 3.643 6.728 -3.455 1.00 0.36 C ATOM 308 CD1 LEU B 19 2.462 7.412 -4.113 1.00 0.36 C ATOM 309 CD2 LEU B 19 4.176 5.630 -4.346 1.00 0.42 C ATOM 0 H LEU B 19 4.056 6.499 -1.043 1.00 0.44 H new ATOM 0 HA LEU B 19 5.660 8.796 -1.546 1.00 0.43 H new ATOM 0 HB2 LEU B 19 4.733 8.520 -3.871 1.00 0.42 H new ATOM 0 HB3 LEU B 19 5.708 7.223 -3.208 1.00 0.42 H new ATOM 0 HG LEU B 19 3.299 6.286 -2.520 1.00 0.36 H new ATOM 0 HD11 LEU B 19 1.693 6.673 -4.339 1.00 0.36 H new ATOM 0 HD12 LEU B 19 2.055 8.164 -3.438 1.00 0.36 H new ATOM 0 HD13 LEU B 19 2.787 7.891 -5.036 1.00 0.36 H new ATOM 0 HD21 LEU B 19 3.376 4.926 -4.574 1.00 0.42 H new ATOM 0 HD22 LEU B 19 4.553 6.064 -5.272 1.00 0.42 H new ATOM 0 HD23 LEU B 19 4.985 5.107 -3.835 1.00 0.42 H new ATOM 321 N ILE B 20 2.394 9.220 -1.606 1.00 0.37 N ATOM 322 CA ILE B 20 1.375 10.263 -1.475 1.00 0.41 C ATOM 323 C ILE B 20 1.730 11.176 -0.298 1.00 0.49 C ATOM 324 O ILE B 20 1.481 12.381 -0.324 1.00 0.55 O ATOM 325 CB ILE B 20 -0.042 9.664 -1.277 1.00 0.46 C ATOM 326 CG1 ILE B 20 -0.550 9.075 -2.593 1.00 0.46 C ATOM 327 CG2 ILE B 20 -1.023 10.704 -0.748 1.00 0.64 C ATOM 328 CD1 ILE B 20 -0.491 10.049 -3.749 1.00 0.58 C ATOM 0 H ILE B 20 2.028 8.268 -1.635 1.00 0.37 H new ATOM 0 HA ILE B 20 1.359 10.839 -2.400 1.00 0.41 H new ATOM 0 HB ILE B 20 0.030 8.871 -0.532 1.00 0.46 H new ATOM 0 HG12 ILE B 20 0.041 8.193 -2.840 1.00 0.46 H new ATOM 0 HG13 ILE B 20 -1.579 8.742 -2.460 1.00 0.46 H new ATOM 0 HG21 ILE B 20 -2.005 10.247 -0.622 1.00 0.64 H new ATOM 0 HG22 ILE B 20 -0.672 11.080 0.213 1.00 0.64 H new ATOM 0 HG23 ILE B 20 -1.095 11.530 -1.456 1.00 0.64 H new ATOM 0 HD11 ILE B 20 -0.866 9.566 -4.651 1.00 0.58 H new ATOM 0 HD12 ILE B 20 -1.105 10.921 -3.522 1.00 0.58 H new ATOM 0 HD13 ILE B 20 0.541 10.363 -3.908 1.00 0.58 H new ATOM 340 N SER B 21 2.375 10.585 0.710 1.00 0.51 N ATOM 341 CA SER B 21 2.826 11.336 1.884 1.00 0.61 C ATOM 342 C SER B 21 4.021 12.210 1.545 1.00 0.64 C ATOM 343 O SER B 21 4.035 13.404 1.831 1.00 0.73 O ATOM 344 CB SER B 21 3.252 10.395 2.989 1.00 0.65 C ATOM 345 OG SER B 21 2.149 9.701 3.546 1.00 0.70 O ATOM 0 H SER B 21 2.597 9.590 0.737 1.00 0.51 H new ATOM 0 HA SER B 21 1.988 11.953 2.208 1.00 0.61 H new ATOM 0 HB2 SER B 21 3.972 9.677 2.597 1.00 0.65 H new ATOM 0 HB3 SER B 21 3.759 10.960 3.772 1.00 0.65 H new ATOM 0 HG SER B 21 2.118 8.791 3.183 1.00 0.70 H new ATOM 351 N LYS B 22 5.032 11.596 0.938 1.00 0.62 N ATOM 352 CA LYS B 22 6.234 12.296 0.553 1.00 0.70 C ATOM 353 C LYS B 22 5.899 13.423 -0.416 1.00 0.69 C ATOM 354 O LYS B 22 6.479 14.506 -0.353 1.00 0.81 O ATOM 355 CB LYS B 22 7.203 11.307 -0.083 1.00 0.74 C ATOM 356 CG LYS B 22 8.593 11.347 0.525 1.00 0.94 C ATOM 357 CD LYS B 22 8.553 10.926 1.984 1.00 1.06 C ATOM 358 CE LYS B 22 9.925 11.009 2.632 1.00 1.33 C ATOM 359 NZ LYS B 22 10.411 12.414 2.714 1.00 1.50 N ATOM 0 H LYS B 22 5.033 10.603 0.704 1.00 0.62 H new ATOM 0 HA LYS B 22 6.701 12.738 1.434 1.00 0.70 H new ATOM 0 HB2 LYS B 22 6.800 10.299 0.018 1.00 0.74 H new ATOM 0 HB3 LYS B 22 7.275 11.516 -1.150 1.00 0.74 H new ATOM 0 HG2 LYS B 22 9.258 10.686 -0.031 1.00 0.94 H new ATOM 0 HG3 LYS B 22 9.002 12.354 0.443 1.00 0.94 H new ATOM 0 HD2 LYS B 22 7.855 11.563 2.527 1.00 1.06 H new ATOM 0 HD3 LYS B 22 8.177 9.906 2.058 1.00 1.06 H new ATOM 0 HE2 LYS B 22 9.881 10.580 3.633 1.00 1.33 H new ATOM 0 HE3 LYS B 22 10.635 10.411 2.060 1.00 1.33 H new ATOM 0 HZ1 LYS B 22 11.254 12.455 3.322 1.00 1.50 H new ATOM 0 HZ2 LYS B 22 10.654 12.753 1.761 1.00 1.50 H new ATOM 0 HZ3 LYS B 22 9.665 13.017 3.116 1.00 1.50 H new ATOM 373 N ILE B 23 4.951 13.155 -1.312 1.00 0.60 N ATOM 374 CA ILE B 23 4.527 14.157 -2.293 1.00 0.63 C ATOM 375 C ILE B 23 3.714 15.289 -1.644 1.00 0.68 C ATOM 376 O ILE B 23 4.004 16.467 -1.851 1.00 0.80 O ATOM 377 CB ILE B 23 3.691 13.509 -3.405 1.00 0.62 C ATOM 378 CG1 ILE B 23 4.407 12.266 -3.907 1.00 0.61 C ATOM 379 CG2 ILE B 23 3.456 14.495 -4.543 1.00 0.74 C ATOM 380 CD1 ILE B 23 3.641 11.505 -4.956 1.00 0.65 C ATOM 0 H ILE B 23 4.464 12.261 -1.381 1.00 0.60 H new ATOM 0 HA ILE B 23 5.435 14.585 -2.718 1.00 0.63 H new ATOM 0 HB ILE B 23 2.717 13.225 -3.007 1.00 0.62 H new ATOM 0 HG12 ILE B 23 5.375 12.556 -4.316 1.00 0.61 H new ATOM 0 HG13 ILE B 23 4.603 11.605 -3.063 1.00 0.61 H new ATOM 0 HG21 ILE B 23 2.862 14.017 -5.322 1.00 0.74 H new ATOM 0 HG22 ILE B 23 2.924 15.368 -4.164 1.00 0.74 H new ATOM 0 HG23 ILE B 23 4.414 14.807 -4.958 1.00 0.74 H new ATOM 0 HD11 ILE B 23 4.216 10.632 -5.264 1.00 0.65 H new ATOM 0 HD12 ILE B 23 2.684 11.183 -4.546 1.00 0.65 H new ATOM 0 HD13 ILE B 23 3.468 12.149 -5.819 1.00 0.65 H new ATOM 392 N VAL B 24 2.695 14.929 -0.865 1.00 0.64 N ATOM 393 CA VAL B 24 1.852 15.922 -0.199 1.00 0.72 C ATOM 394 C VAL B 24 1.967 15.807 1.325 1.00 0.66 C ATOM 395 O VAL B 24 1.533 14.819 1.919 1.00 0.85 O ATOM 396 CB VAL B 24 0.369 15.771 -0.606 1.00 0.87 C ATOM 397 CG1 VAL B 24 -0.476 16.872 0.019 1.00 0.99 C ATOM 398 CG2 VAL B 24 0.221 15.773 -2.121 1.00 1.05 C ATOM 0 H VAL B 24 2.433 13.961 -0.680 1.00 0.64 H new ATOM 0 HA VAL B 24 2.207 16.902 -0.516 1.00 0.72 H new ATOM 0 HB VAL B 24 0.011 14.812 -0.231 1.00 0.87 H new ATOM 0 HG11 VAL B 24 -1.516 16.747 -0.281 1.00 0.99 H new ATOM 0 HG12 VAL B 24 -0.402 16.815 1.105 1.00 0.99 H new ATOM 0 HG13 VAL B 24 -0.116 17.844 -0.319 1.00 0.99 H new ATOM 0 HG21 VAL B 24 -0.831 15.666 -2.384 1.00 1.05 H new ATOM 0 HG22 VAL B 24 0.601 16.712 -2.522 1.00 1.05 H new ATOM 0 HG23 VAL B 24 0.787 14.943 -2.543 1.00 1.05 H new ATOM 408 N PRO B 25 2.554 16.823 1.979 1.00 0.56 N ATOM 409 CA PRO B 25 2.730 16.841 3.434 1.00 0.60 C ATOM 410 C PRO B 25 1.426 17.119 4.188 1.00 0.79 C ATOM 411 O PRO B 25 0.739 18.106 3.919 1.00 0.94 O ATOM 412 CB PRO B 25 3.736 17.984 3.667 1.00 0.77 C ATOM 413 CG PRO B 25 4.209 18.388 2.306 1.00 0.98 C ATOM 414 CD PRO B 25 3.098 18.036 1.364 1.00 0.69 C ATOM 0 HA PRO B 25 3.068 15.873 3.805 1.00 0.60 H new ATOM 0 HB2 PRO B 25 3.266 18.821 4.183 1.00 0.77 H new ATOM 0 HB3 PRO B 25 4.568 17.653 4.289 1.00 0.77 H new ATOM 0 HG2 PRO B 25 4.429 19.455 2.270 1.00 0.98 H new ATOM 0 HG3 PRO B 25 5.127 17.864 2.040 1.00 0.98 H new ATOM 0 HD2 PRO B 25 2.353 18.829 1.296 1.00 0.69 H new ATOM 0 HD3 PRO B 25 3.462 17.853 0.353 1.00 0.69 H new ATOM 422 N PRO B 26 1.071 16.252 5.154 1.00 1.11 N ATOM 423 CA PRO B 26 -0.150 16.422 5.945 1.00 1.51 C ATOM 424 C PRO B 26 -0.128 17.706 6.782 1.00 1.50 C ATOM 425 O PRO B 26 -1.125 18.421 6.865 1.00 1.80 O ATOM 426 CB PRO B 26 -0.206 15.193 6.860 1.00 1.88 C ATOM 427 CG PRO B 26 0.968 14.325 6.517 1.00 1.94 C ATOM 428 CD PRO B 26 1.842 15.061 5.535 1.00 1.32 C ATOM 0 HA PRO B 26 -1.022 16.508 5.297 1.00 1.51 H new ATOM 0 HB2 PRO B 26 -0.169 15.492 7.907 1.00 1.88 H new ATOM 0 HB3 PRO B 26 -1.140 14.650 6.716 1.00 1.88 H new ATOM 0 HG2 PRO B 26 1.533 14.081 7.417 1.00 1.94 H new ATOM 0 HG3 PRO B 26 0.628 13.382 6.088 1.00 1.94 H new ATOM 0 HD2 PRO B 26 2.796 15.336 5.985 1.00 1.32 H new ATOM 0 HD3 PRO B 26 2.067 14.442 4.666 1.00 1.32 H new ATOM 436 N THR B 27 1.017 17.993 7.395 1.00 1.31 N ATOM 437 CA THR B 27 1.176 19.196 8.215 1.00 1.51 C ATOM 438 C THR B 27 1.348 20.440 7.344 1.00 1.58 C ATOM 439 O THR B 27 0.867 21.521 7.689 1.00 1.95 O ATOM 440 CB THR B 27 2.400 19.091 9.147 1.00 1.65 C ATOM 441 OG1 THR B 27 3.598 18.940 8.371 1.00 1.59 O ATOM 442 CG2 THR B 27 2.261 17.914 10.100 1.00 1.89 C ATOM 0 H THR B 27 1.852 17.409 7.341 1.00 1.31 H new ATOM 0 HA THR B 27 0.269 19.282 8.813 1.00 1.51 H new ATOM 0 HB THR B 27 2.457 20.008 9.733 1.00 1.65 H new ATOM 0 HG1 THR B 27 4.370 18.876 8.971 1.00 1.59 H new ATOM 0 HG21 THR B 27 3.138 17.863 10.746 1.00 1.89 H new ATOM 0 HG22 THR B 27 1.368 18.044 10.711 1.00 1.89 H new ATOM 0 HG23 THR B 27 2.178 16.990 9.528 1.00 1.89 H new ATOM 450 N SER B 28 2.064 20.265 6.229 1.00 1.46 N ATOM 451 CA SER B 28 2.357 21.350 5.278 1.00 1.73 C ATOM 452 C SER B 28 3.322 22.383 5.873 1.00 2.06 C ATOM 453 O SER B 28 4.010 22.053 6.867 1.00 2.11 O ATOM 454 CB SER B 28 1.073 22.042 4.803 1.00 2.10 C ATOM 455 OG SER B 28 1.378 23.122 3.938 1.00 2.51 O ATOM 456 OXT SER B 28 3.396 23.511 5.329 1.00 2.47 O ATOM 0 H SER B 28 2.459 19.365 5.957 1.00 1.46 H new ATOM 0 HA SER B 28 2.841 20.889 4.417 1.00 1.73 H new ATOM 0 HB2 SER B 28 0.437 21.324 4.286 1.00 2.10 H new ATOM 0 HB3 SER B 28 0.510 22.406 5.663 1.00 2.10 H new ATOM 0 HG SER B 28 2.070 23.683 4.347 1.00 2.51 H new TER 462 SER B 28