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+ 180:sc= 0 (180deg=0) USER MOD Single : B 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 MET CE :methyl 170:sc= -0.0354 (180deg=-0.278) USER MOD Single : B 4 THR OG1 : rot 180:sc= 0 USER MOD Single : B 6 CYS SG : rot 180:sc= 0.00947 USER MOD Single : B 8 SER OG : rot -37:sc= 1.13 USER MOD Single : B 14 THR OG1 : rot 57:sc= 1.22 USER MOD Single : B 21 SER OG : rot 180:sc= 0 USER MOD Single : B 22 LYS NZ :NH3+ 161:sc= -0.0498 (180deg=-0.349) USER MOD Single : B 27 THR OG1 : rot -12:sc= 1.11 USER MOD Single : B 28 SER OG : rot -7:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU B 1 4.048 -18.836 -1.975 1.00 1.78 N ATOM 2 CA GLU B 1 3.104 -18.122 -1.070 1.00 1.41 C ATOM 3 C GLU B 1 1.774 -17.844 -1.754 1.00 1.12 C ATOM 4 O GLU B 1 1.724 -17.347 -2.875 1.00 1.11 O ATOM 5 CB GLU B 1 3.751 -16.821 -0.620 1.00 1.34 C ATOM 6 CG GLU B 1 3.026 -16.151 0.531 1.00 1.13 C ATOM 7 CD GLU B 1 3.764 -14.938 1.053 1.00 1.19 C ATOM 8 OE1 GLU B 1 4.932 -15.088 1.470 1.00 1.48 O ATOM 9 OE2 GLU B 1 3.172 -13.843 1.044 1.00 1.18 O ATOM 0 H1 GLU B 1 4.944 -19.009 -1.476 1.00 1.78 H new ATOM 0 H2 GLU B 1 3.632 -19.744 -2.264 1.00 1.78 H new ATOM 0 H3 GLU B 1 4.228 -18.254 -2.818 1.00 1.78 H new ATOM 0 HA GLU B 1 2.895 -18.755 -0.208 1.00 1.41 H new ATOM 0 HB2 GLU B 1 4.781 -17.020 -0.324 1.00 1.34 H new ATOM 0 HB3 GLU B 1 3.790 -16.133 -1.464 1.00 1.34 H new ATOM 0 HG2 GLU B 1 2.030 -15.853 0.204 1.00 1.13 H new ATOM 0 HG3 GLU B 1 2.895 -16.869 1.341 1.00 1.13 H new ATOM 18 N LYS B 2 0.705 -18.181 -1.056 1.00 1.08 N ATOM 19 CA LYS B 2 -0.655 -17.993 -1.559 1.00 1.07 C ATOM 20 C LYS B 2 -1.117 -16.538 -1.439 1.00 0.87 C ATOM 21 O LYS B 2 -1.994 -16.094 -2.178 1.00 1.05 O ATOM 22 CB LYS B 2 -1.617 -18.895 -0.783 1.00 1.40 C ATOM 23 CG LYS B 2 -1.587 -18.651 0.718 1.00 1.53 C ATOM 24 CD LYS B 2 -2.621 -19.487 1.450 1.00 1.98 C ATOM 25 CE LYS B 2 -2.577 -19.225 2.945 1.00 2.27 C ATOM 26 NZ LYS B 2 -3.604 -20.013 3.681 1.00 2.75 N ATOM 0 H LYS B 2 0.749 -18.593 -0.124 1.00 1.08 H new ATOM 0 HA LYS B 2 -0.655 -18.257 -2.617 1.00 1.07 H new ATOM 0 HB2 LYS B 2 -2.631 -18.736 -1.150 1.00 1.40 H new ATOM 0 HB3 LYS B 2 -1.367 -19.937 -0.980 1.00 1.40 H new ATOM 0 HG2 LYS B 2 -0.594 -18.883 1.103 1.00 1.53 H new ATOM 0 HG3 LYS B 2 -1.767 -17.595 0.917 1.00 1.53 H new ATOM 0 HD2 LYS B 2 -3.615 -19.258 1.067 1.00 1.98 H new ATOM 0 HD3 LYS B 2 -2.441 -20.545 1.258 1.00 1.98 H new ATOM 0 HE2 LYS B 2 -1.587 -19.473 3.327 1.00 2.27 H new ATOM 0 HE3 LYS B 2 -2.733 -18.162 3.131 1.00 2.27 H new ATOM 0 HZ1 LYS B 2 -3.539 -19.804 4.698 1.00 2.75 H new ATOM 0 HZ2 LYS B 2 -4.551 -19.758 3.335 1.00 2.75 H new ATOM 0 HZ3 LYS B 2 -3.440 -21.028 3.525 1.00 2.75 H new ATOM 40 N MET B 3 -0.547 -15.810 -0.487 1.00 0.76 N ATOM 41 CA MET B 3 -0.944 -14.413 -0.264 1.00 0.71 C ATOM 42 C MET B 3 0.067 -13.412 -0.826 1.00 0.60 C ATOM 43 O MET B 3 0.033 -12.230 -0.479 1.00 0.57 O ATOM 44 CB MET B 3 -1.145 -14.150 1.227 1.00 0.87 C ATOM 45 CG MET B 3 0.089 -14.440 2.062 1.00 0.97 C ATOM 46 SD MET B 3 -0.030 -13.778 3.735 1.00 1.29 S ATOM 47 CE MET B 3 -1.503 -14.604 4.332 1.00 1.50 C ATOM 0 H MET B 3 0.182 -16.152 0.139 1.00 0.76 H new ATOM 0 HA MET B 3 -1.882 -14.267 -0.800 1.00 0.71 H new ATOM 0 HB2 MET B 3 -1.434 -13.109 1.369 1.00 0.87 H new ATOM 0 HB3 MET B 3 -1.971 -14.762 1.588 1.00 0.87 H new ATOM 0 HG2 MET B 3 0.243 -15.518 2.113 1.00 0.97 H new ATOM 0 HG3 MET B 3 0.964 -14.016 1.569 1.00 0.97 H new ATOM 0 HE1 MET B 3 -1.605 -14.435 5.404 1.00 1.50 H new ATOM 0 HE2 MET B 3 -2.377 -14.206 3.817 1.00 1.50 H new ATOM 0 HE3 MET B 3 -1.424 -15.674 4.139 1.00 1.50 H new ATOM 57 N THR B 4 0.954 -13.884 -1.696 1.00 0.65 N ATOM 58 CA THR B 4 1.975 -13.023 -2.309 1.00 0.67 C ATOM 59 C THR B 4 1.351 -11.835 -3.053 1.00 0.58 C ATOM 60 O THR B 4 1.872 -10.722 -3.008 1.00 0.60 O ATOM 61 CB THR B 4 2.893 -13.810 -3.273 1.00 0.83 C ATOM 62 OG1 THR B 4 3.833 -12.923 -3.895 1.00 0.93 O ATOM 63 CG2 THR B 4 2.088 -14.530 -4.348 1.00 0.87 C ATOM 0 H THR B 4 0.991 -14.858 -1.997 1.00 0.65 H new ATOM 0 HA THR B 4 2.580 -12.641 -1.486 1.00 0.67 H new ATOM 0 HB THR B 4 3.425 -14.557 -2.684 1.00 0.83 H new ATOM 0 HG1 THR B 4 4.410 -13.432 -4.502 1.00 0.93 H new ATOM 0 HG21 THR B 4 2.765 -15.073 -5.008 1.00 0.87 H new ATOM 0 HG22 THR B 4 1.399 -15.232 -3.878 1.00 0.87 H new ATOM 0 HG23 THR B 4 1.523 -13.801 -4.929 1.00 0.87 H new ATOM 71 N LEU B 5 0.227 -12.074 -3.723 1.00 0.55 N ATOM 72 CA LEU B 5 -0.465 -11.020 -4.457 1.00 0.53 C ATOM 73 C LEU B 5 -1.067 -9.990 -3.496 1.00 0.43 C ATOM 74 O LEU B 5 -0.961 -8.781 -3.707 1.00 0.46 O ATOM 75 CB LEU B 5 -1.567 -11.621 -5.332 1.00 0.58 C ATOM 76 CG LEU B 5 -1.093 -12.636 -6.376 1.00 0.73 C ATOM 77 CD1 LEU B 5 -2.281 -13.223 -7.120 1.00 0.83 C ATOM 78 CD2 LEU B 5 -0.121 -11.988 -7.350 1.00 0.91 C ATOM 0 H LEU B 5 -0.223 -12.988 -3.773 1.00 0.55 H new ATOM 0 HA LEU B 5 0.262 -10.516 -5.093 1.00 0.53 H new ATOM 0 HB2 LEU B 5 -2.299 -12.105 -4.685 1.00 0.58 H new ATOM 0 HB3 LEU B 5 -2.083 -10.810 -5.846 1.00 0.58 H new ATOM 0 HG LEU B 5 -0.573 -13.444 -5.861 1.00 0.73 H new ATOM 0 HD11 LEU B 5 -1.928 -13.943 -7.859 1.00 0.83 H new ATOM 0 HD12 LEU B 5 -2.942 -13.724 -6.413 1.00 0.83 H new ATOM 0 HD13 LEU B 5 -2.826 -12.424 -7.623 1.00 0.83 H new ATOM 0 HD21 LEU B 5 0.204 -12.725 -8.084 1.00 0.91 H new ATOM 0 HD22 LEU B 5 -0.615 -11.161 -7.861 1.00 0.91 H new ATOM 0 HD23 LEU B 5 0.745 -11.613 -6.804 1.00 0.91 H new ATOM 90 N CYS B 6 -1.700 -10.474 -2.434 1.00 0.38 N ATOM 91 CA CYS B 6 -2.316 -9.595 -1.449 1.00 0.34 C ATOM 92 C CYS B 6 -1.295 -8.740 -0.724 1.00 0.31 C ATOM 93 O CYS B 6 -1.460 -7.534 -0.648 1.00 0.33 O ATOM 94 CB CYS B 6 -3.047 -10.388 -0.409 1.00 0.38 C ATOM 95 SG CYS B 6 -4.211 -11.611 -1.062 1.00 0.55 S ATOM 0 H CYS B 6 -1.800 -11.469 -2.234 1.00 0.38 H new ATOM 0 HA CYS B 6 -3.000 -8.955 -2.007 1.00 0.34 H new ATOM 0 HB2 CYS B 6 -2.316 -10.901 0.216 1.00 0.38 H new ATOM 0 HB3 CYS B 6 -3.591 -9.699 0.237 1.00 0.38 H new ATOM 0 HG CYS B 6 -4.782 -12.237 -0.076 1.00 0.55 H new ATOM 101 N ILE B 7 -0.243 -9.360 -0.180 1.00 0.35 N ATOM 102 CA ILE B 7 0.786 -8.604 0.534 1.00 0.39 C ATOM 103 C ILE B 7 1.382 -7.566 -0.393 1.00 0.40 C ATOM 104 O ILE B 7 1.618 -6.433 0.017 1.00 0.42 O ATOM 105 CB ILE B 7 1.890 -9.512 1.139 1.00 0.50 C ATOM 106 CG1 ILE B 7 2.893 -8.681 1.945 1.00 0.59 C ATOM 107 CG2 ILE B 7 2.612 -10.306 0.061 1.00 0.57 C ATOM 108 CD1 ILE B 7 2.295 -8.016 3.166 1.00 0.67 C ATOM 0 H ILE B 7 -0.084 -10.367 -0.220 1.00 0.35 H new ATOM 0 HA ILE B 7 0.308 -8.109 1.379 1.00 0.39 H new ATOM 0 HB ILE B 7 1.401 -10.220 1.808 1.00 0.50 H new ATOM 0 HG12 ILE B 7 3.714 -9.325 2.259 1.00 0.59 H new ATOM 0 HG13 ILE B 7 3.319 -7.915 1.297 1.00 0.59 H new ATOM 0 HG21 ILE B 7 3.378 -10.931 0.521 1.00 0.57 H new ATOM 0 HG22 ILE B 7 1.897 -10.938 -0.466 1.00 0.57 H new ATOM 0 HG23 ILE B 7 3.079 -9.620 -0.645 1.00 0.57 H new ATOM 0 HD11 ILE B 7 3.066 -7.446 3.684 1.00 0.67 H new ATOM 0 HD12 ILE B 7 1.493 -7.345 2.859 1.00 0.67 H new ATOM 0 HD13 ILE B 7 1.895 -8.777 3.836 1.00 0.67 H new ATOM 120 N SER B 8 1.549 -7.931 -1.663 1.00 0.46 N ATOM 121 CA SER B 8 2.046 -6.989 -2.648 1.00 0.53 C ATOM 122 C SER B 8 1.049 -5.838 -2.781 1.00 0.48 C ATOM 123 O SER B 8 1.419 -4.721 -3.120 1.00 0.53 O ATOM 124 CB SER B 8 2.274 -7.656 -4.011 1.00 0.63 C ATOM 125 OG SER B 8 1.084 -7.705 -4.777 1.00 0.64 O ATOM 0 H SER B 8 1.348 -8.863 -2.025 1.00 0.46 H new ATOM 0 HA SER B 8 3.011 -6.612 -2.310 1.00 0.53 H new ATOM 0 HB2 SER B 8 3.038 -7.107 -4.561 1.00 0.63 H new ATOM 0 HB3 SER B 8 2.653 -8.667 -3.862 1.00 0.63 H new ATOM 0 HG SER B 8 0.322 -7.883 -4.187 1.00 0.64 H new ATOM 131 N VAL B 9 -0.226 -6.101 -2.477 1.00 0.42 N ATOM 132 CA VAL B 9 -1.224 -5.062 -2.548 1.00 0.42 C ATOM 133 C VAL B 9 -1.318 -4.287 -1.240 1.00 0.38 C ATOM 134 O VAL B 9 -1.541 -3.081 -1.249 1.00 0.43 O ATOM 135 CB VAL B 9 -2.583 -5.661 -2.956 1.00 0.45 C ATOM 136 CG1 VAL B 9 -3.738 -4.933 -2.304 1.00 0.48 C ATOM 137 CG2 VAL B 9 -2.732 -5.657 -4.469 1.00 0.60 C ATOM 0 H VAL B 9 -0.575 -7.014 -2.185 1.00 0.42 H new ATOM 0 HA VAL B 9 -0.924 -4.347 -3.314 1.00 0.42 H new ATOM 0 HB VAL B 9 -2.608 -6.692 -2.602 1.00 0.45 H new ATOM 0 HG11 VAL B 9 -4.678 -5.387 -2.618 1.00 0.48 H new ATOM 0 HG12 VAL B 9 -3.646 -5.002 -1.220 1.00 0.48 H new ATOM 0 HG13 VAL B 9 -3.723 -3.885 -2.603 1.00 0.48 H new ATOM 0 HG21 VAL B 9 -3.698 -6.084 -4.741 1.00 0.60 H new ATOM 0 HG22 VAL B 9 -2.671 -4.633 -4.838 1.00 0.60 H new ATOM 0 HG23 VAL B 9 -1.934 -6.252 -4.915 1.00 0.60 H new ATOM 147 N LEU B 10 -1.088 -4.963 -0.126 1.00 0.34 N ATOM 148 CA LEU B 10 -1.105 -4.298 1.169 1.00 0.35 C ATOM 149 C LEU B 10 0.035 -3.311 1.185 1.00 0.38 C ATOM 150 O LEU B 10 -0.058 -2.208 1.734 1.00 0.42 O ATOM 151 CB LEU B 10 -0.928 -5.299 2.312 1.00 0.38 C ATOM 152 CG LEU B 10 -1.717 -6.592 2.157 1.00 0.37 C ATOM 153 CD1 LEU B 10 -1.419 -7.542 3.306 1.00 0.48 C ATOM 154 CD2 LEU B 10 -3.211 -6.309 2.071 1.00 0.43 C ATOM 0 H LEU B 10 -0.889 -5.963 -0.090 1.00 0.34 H new ATOM 0 HA LEU B 10 -2.065 -3.802 1.312 1.00 0.35 H new ATOM 0 HB2 LEU B 10 0.130 -5.544 2.401 1.00 0.38 H new ATOM 0 HB3 LEU B 10 -1.223 -4.819 3.245 1.00 0.38 H new ATOM 0 HG LEU B 10 -1.407 -7.068 1.227 1.00 0.37 H new ATOM 0 HD11 LEU B 10 -1.992 -8.460 3.177 1.00 0.48 H new ATOM 0 HD12 LEU B 10 -0.355 -7.777 3.317 1.00 0.48 H new ATOM 0 HD13 LEU B 10 -1.696 -7.071 4.249 1.00 0.48 H new ATOM 0 HD21 LEU B 10 -3.753 -7.248 1.961 1.00 0.43 H new ATOM 0 HD22 LEU B 10 -3.539 -5.805 2.980 1.00 0.43 H new ATOM 0 HD23 LEU B 10 -3.411 -5.671 1.210 1.00 0.43 H new ATOM 166 N LEU B 11 1.105 -3.706 0.516 1.00 0.41 N ATOM 167 CA LEU B 11 2.257 -2.843 0.408 1.00 0.47 C ATOM 168 C LEU B 11 2.071 -1.855 -0.719 1.00 0.48 C ATOM 169 O LEU B 11 2.495 -0.723 -0.599 1.00 0.51 O ATOM 170 CB LEU B 11 3.569 -3.594 0.265 1.00 0.54 C ATOM 171 CG LEU B 11 3.677 -4.592 -0.890 1.00 0.56 C ATOM 172 CD1 LEU B 11 4.168 -3.900 -2.157 1.00 0.64 C ATOM 173 CD2 LEU B 11 4.615 -5.729 -0.515 1.00 0.64 C ATOM 0 H LEU B 11 1.195 -4.607 0.047 1.00 0.41 H new ATOM 0 HA LEU B 11 2.328 -2.303 1.352 1.00 0.47 H new ATOM 0 HB2 LEU B 11 4.368 -2.861 0.155 1.00 0.54 H new ATOM 0 HB3 LEU B 11 3.755 -4.131 1.195 1.00 0.54 H new ATOM 0 HG LEU B 11 2.686 -5.001 -1.085 1.00 0.56 H new ATOM 0 HD11 LEU B 11 4.238 -4.628 -2.965 1.00 0.64 H new ATOM 0 HD12 LEU B 11 3.468 -3.113 -2.436 1.00 0.64 H new ATOM 0 HD13 LEU B 11 5.150 -3.464 -1.976 1.00 0.64 H new ATOM 0 HD21 LEU B 11 4.684 -6.433 -1.345 1.00 0.64 H new ATOM 0 HD22 LEU B 11 5.605 -5.327 -0.297 1.00 0.64 H new ATOM 0 HD23 LEU B 11 4.230 -6.243 0.366 1.00 0.64 H new ATOM 185 N ALA B 12 1.402 -2.257 -1.802 1.00 0.49 N ATOM 186 CA ALA B 12 1.151 -1.316 -2.884 1.00 0.55 C ATOM 187 C ALA B 12 0.341 -0.171 -2.317 1.00 0.52 C ATOM 188 O ALA B 12 0.595 0.990 -2.619 1.00 0.56 O ATOM 189 CB ALA B 12 0.433 -1.973 -4.052 1.00 0.59 C ATOM 0 H ALA B 12 1.036 -3.198 -1.948 1.00 0.49 H new ATOM 0 HA ALA B 12 2.098 -0.951 -3.281 1.00 0.55 H new ATOM 0 HB1 ALA B 12 0.265 -1.236 -4.837 1.00 0.59 H new ATOM 0 HB2 ALA B 12 1.043 -2.787 -4.443 1.00 0.59 H new ATOM 0 HB3 ALA B 12 -0.525 -2.368 -3.714 1.00 0.59 H new ATOM 195 N LEU B 13 -0.590 -0.512 -1.427 1.00 0.48 N ATOM 196 CA LEU B 13 -1.384 0.498 -0.753 1.00 0.49 C ATOM 197 C LEU B 13 -0.478 1.309 0.175 1.00 0.48 C ATOM 198 O LEU B 13 -0.455 2.539 0.122 1.00 0.51 O ATOM 199 CB LEU B 13 -2.502 -0.164 0.042 1.00 0.49 C ATOM 200 CG LEU B 13 -3.521 -0.927 -0.800 1.00 0.54 C ATOM 201 CD1 LEU B 13 -4.269 -1.922 0.061 1.00 0.57 C ATOM 202 CD2 LEU B 13 -4.488 0.035 -1.474 1.00 0.65 C ATOM 0 H LEU B 13 -0.807 -1.473 -1.162 1.00 0.48 H new ATOM 0 HA LEU B 13 -1.834 1.164 -1.489 1.00 0.49 H new ATOM 0 HB2 LEU B 13 -2.059 -0.852 0.762 1.00 0.49 H new ATOM 0 HB3 LEU B 13 -3.025 0.602 0.614 1.00 0.49 H new ATOM 0 HG LEU B 13 -2.989 -1.473 -1.579 1.00 0.54 H new ATOM 0 HD11 LEU B 13 -4.993 -2.460 -0.551 1.00 0.57 H new ATOM 0 HD12 LEU B 13 -3.563 -2.630 0.495 1.00 0.57 H new ATOM 0 HD13 LEU B 13 -4.790 -1.393 0.859 1.00 0.57 H new ATOM 0 HD21 LEU B 13 -5.206 -0.529 -2.069 1.00 0.65 H new ATOM 0 HD22 LEU B 13 -5.018 0.610 -0.715 1.00 0.65 H new ATOM 0 HD23 LEU B 13 -3.933 0.714 -2.122 1.00 0.65 H new ATOM 214 N THR B 14 0.294 0.598 1.000 1.00 0.46 N ATOM 215 CA THR B 14 1.227 1.211 1.923 1.00 0.48 C ATOM 216 C THR B 14 2.211 2.139 1.200 1.00 0.51 C ATOM 217 O THR B 14 2.321 3.321 1.537 1.00 0.54 O ATOM 218 CB THR B 14 2.009 0.125 2.670 1.00 0.50 C ATOM 219 OG1 THR B 14 1.119 -0.691 3.444 1.00 1.02 O ATOM 220 CG2 THR B 14 3.034 0.749 3.572 1.00 0.97 C ATOM 0 H THR B 14 0.283 -0.421 1.040 1.00 0.46 H new ATOM 0 HA THR B 14 0.650 1.809 2.629 1.00 0.48 H new ATOM 0 HB THR B 14 2.514 -0.501 1.934 1.00 0.50 H new ATOM 0 HG1 THR B 14 0.440 -1.083 2.856 1.00 1.02 H new ATOM 0 HG21 THR B 14 3.582 -0.034 4.096 1.00 0.97 H new ATOM 0 HG22 THR B 14 3.729 1.342 2.978 1.00 0.97 H new ATOM 0 HG23 THR B 14 2.537 1.392 4.298 1.00 0.97 H new ATOM 228 N VAL B 15 2.919 1.619 0.193 1.00 0.53 N ATOM 229 CA VAL B 15 3.844 2.422 -0.552 1.00 0.59 C ATOM 230 C VAL B 15 3.134 3.601 -1.201 1.00 0.59 C ATOM 231 O VAL B 15 3.615 4.729 -1.134 1.00 0.61 O ATOM 232 CB VAL B 15 4.540 1.612 -1.632 1.00 0.65 C ATOM 233 CG1 VAL B 15 5.397 2.545 -2.427 1.00 0.74 C ATOM 234 CG2 VAL B 15 5.364 0.489 -1.028 1.00 0.69 C ATOM 0 H VAL B 15 2.857 0.647 -0.111 1.00 0.53 H new ATOM 0 HA VAL B 15 4.591 2.786 0.154 1.00 0.59 H new ATOM 0 HB VAL B 15 3.801 1.143 -2.281 1.00 0.65 H new ATOM 0 HG11 VAL B 15 5.910 1.989 -3.212 1.00 0.74 H new ATOM 0 HG12 VAL B 15 4.773 3.317 -2.878 1.00 0.74 H new ATOM 0 HG13 VAL B 15 6.133 3.010 -1.772 1.00 0.74 H new ATOM 0 HG21 VAL B 15 5.851 -0.074 -1.824 1.00 0.69 H new ATOM 0 HG22 VAL B 15 6.121 0.909 -0.365 1.00 0.69 H new ATOM 0 HG23 VAL B 15 4.713 -0.175 -0.460 1.00 0.69 H new ATOM 244 N PHE B 16 1.977 3.339 -1.807 1.00 0.58 N ATOM 245 CA PHE B 16 1.195 4.409 -2.430 1.00 0.61 C ATOM 246 C PHE B 16 0.951 5.521 -1.409 1.00 0.59 C ATOM 247 O PHE B 16 1.008 6.703 -1.726 1.00 0.61 O ATOM 248 CB PHE B 16 -0.139 3.878 -2.966 1.00 0.64 C ATOM 249 CG PHE B 16 -0.983 4.919 -3.650 1.00 0.72 C ATOM 250 CD1 PHE B 16 -0.505 5.602 -4.756 1.00 0.85 C ATOM 251 CD2 PHE B 16 -2.253 5.217 -3.181 1.00 0.81 C ATOM 252 CE1 PHE B 16 -1.277 6.563 -5.382 1.00 0.97 C ATOM 253 CE2 PHE B 16 -3.029 6.176 -3.804 1.00 0.94 C ATOM 254 CZ PHE B 16 -2.540 6.850 -4.906 1.00 0.99 C ATOM 0 H PHE B 16 1.564 2.409 -1.880 1.00 0.58 H new ATOM 0 HA PHE B 16 1.758 4.806 -3.274 1.00 0.61 H new ATOM 0 HB2 PHE B 16 0.060 3.068 -3.668 1.00 0.64 H new ATOM 0 HB3 PHE B 16 -0.707 3.451 -2.139 1.00 0.64 H new ATOM 0 HD1 PHE B 16 0.482 5.381 -5.134 1.00 0.85 H new ATOM 0 HD2 PHE B 16 -2.640 4.694 -2.319 1.00 0.81 H new ATOM 0 HE1 PHE B 16 -0.892 7.089 -6.243 1.00 0.97 H new ATOM 0 HE2 PHE B 16 -4.017 6.398 -3.429 1.00 0.94 H new ATOM 0 HZ PHE B 16 -3.145 7.600 -5.394 1.00 0.99 H new ATOM 264 N LEU B 17 0.723 5.129 -0.170 1.00 0.56 N ATOM 265 CA LEU B 17 0.523 6.087 0.895 1.00 0.56 C ATOM 266 C LEU B 17 1.839 6.781 1.263 1.00 0.55 C ATOM 267 O LEU B 17 1.840 7.962 1.606 1.00 0.55 O ATOM 268 CB LEU B 17 -0.067 5.396 2.118 1.00 0.57 C ATOM 269 CG LEU B 17 -1.435 4.760 1.892 1.00 0.60 C ATOM 270 CD1 LEU B 17 -1.695 3.694 2.937 1.00 0.64 C ATOM 271 CD2 LEU B 17 -2.527 5.819 1.921 1.00 0.72 C ATOM 0 H LEU B 17 0.672 4.153 0.122 1.00 0.56 H new ATOM 0 HA LEU B 17 -0.175 6.847 0.544 1.00 0.56 H new ATOM 0 HB2 LEU B 17 0.627 4.625 2.453 1.00 0.57 H new ATOM 0 HB3 LEU B 17 -0.148 6.123 2.926 1.00 0.57 H new ATOM 0 HG LEU B 17 -1.444 4.290 0.909 1.00 0.60 H new ATOM 0 HD11 LEU B 17 -2.674 3.247 2.765 1.00 0.64 H new ATOM 0 HD12 LEU B 17 -0.928 2.923 2.869 1.00 0.64 H new ATOM 0 HD13 LEU B 17 -1.670 4.144 3.930 1.00 0.64 H new ATOM 0 HD21 LEU B 17 -3.496 5.347 1.758 1.00 0.72 H new ATOM 0 HD22 LEU B 17 -2.525 6.318 2.890 1.00 0.72 H new ATOM 0 HD23 LEU B 17 -2.344 6.552 1.135 1.00 0.72 H new ATOM 283 N LEU B 18 2.972 6.068 1.171 1.00 0.56 N ATOM 284 CA LEU B 18 4.240 6.639 1.488 1.00 0.58 C ATOM 285 C LEU B 18 4.577 7.728 0.487 1.00 0.57 C ATOM 286 O LEU B 18 4.964 8.847 0.847 1.00 0.58 O ATOM 287 CB LEU B 18 5.232 5.480 1.473 1.00 0.63 C ATOM 288 CG LEU B 18 6.242 5.410 0.335 1.00 0.67 C ATOM 289 CD1 LEU B 18 7.274 6.510 0.462 1.00 0.72 C ATOM 290 CD2 LEU B 18 6.922 4.051 0.312 1.00 0.74 C ATOM 0 H LEU B 18 3.010 5.092 0.876 1.00 0.56 H new ATOM 0 HA LEU B 18 4.258 7.123 2.464 1.00 0.58 H new ATOM 0 HB2 LEU B 18 5.788 5.506 2.410 1.00 0.63 H new ATOM 0 HB3 LEU B 18 4.660 4.552 1.467 1.00 0.63 H new ATOM 0 HG LEU B 18 5.706 5.550 -0.604 1.00 0.67 H new ATOM 0 HD11 LEU B 18 7.984 6.439 -0.362 1.00 0.72 H new ATOM 0 HD12 LEU B 18 6.778 7.480 0.431 1.00 0.72 H new ATOM 0 HD13 LEU B 18 7.804 6.404 1.408 1.00 0.72 H new ATOM 0 HD21 LEU B 18 7.641 4.018 -0.507 1.00 0.74 H new ATOM 0 HD22 LEU B 18 7.441 3.888 1.257 1.00 0.74 H new ATOM 0 HD23 LEU B 18 6.173 3.272 0.170 1.00 0.74 H new ATOM 302 N LEU B 19 4.421 7.382 -0.774 1.00 0.59 N ATOM 303 CA LEU B 19 4.702 8.317 -1.846 1.00 0.62 C ATOM 304 C LEU B 19 3.701 9.460 -1.846 1.00 0.60 C ATOM 305 O LEU B 19 4.081 10.612 -1.952 1.00 0.63 O ATOM 306 CB LEU B 19 4.768 7.602 -3.199 1.00 0.67 C ATOM 307 CG LEU B 19 3.628 6.633 -3.503 1.00 0.67 C ATOM 308 CD1 LEU B 19 2.462 7.343 -4.162 1.00 0.72 C ATOM 309 CD2 LEU B 19 4.115 5.502 -4.378 1.00 0.74 C ATOM 0 H LEU B 19 4.102 6.463 -1.082 1.00 0.59 H new ATOM 0 HA LEU B 19 5.685 8.754 -1.671 1.00 0.62 H new ATOM 0 HB2 LEU B 19 4.795 8.357 -3.985 1.00 0.67 H new ATOM 0 HB3 LEU B 19 5.708 7.053 -3.251 1.00 0.67 H new ATOM 0 HG LEU B 19 3.279 6.221 -2.556 1.00 0.67 H new ATOM 0 HD11 LEU B 19 1.667 6.626 -4.365 1.00 0.72 H new ATOM 0 HD12 LEU B 19 2.087 8.121 -3.497 1.00 0.72 H new ATOM 0 HD13 LEU B 19 2.792 7.794 -5.098 1.00 0.72 H new ATOM 0 HD21 LEU B 19 3.290 4.821 -4.585 1.00 0.74 H new ATOM 0 HD22 LEU B 19 4.496 5.906 -5.316 1.00 0.74 H new ATOM 0 HD23 LEU B 19 4.911 4.962 -3.865 1.00 0.74 H new ATOM 321 N ILE B 20 2.428 9.150 -1.687 1.00 0.60 N ATOM 322 CA ILE B 20 1.408 10.189 -1.634 1.00 0.62 C ATOM 323 C ILE B 20 1.624 11.073 -0.399 1.00 0.61 C ATOM 324 O ILE B 20 1.169 12.215 -0.341 1.00 0.66 O ATOM 325 CB ILE B 20 -0.026 9.597 -1.634 1.00 0.67 C ATOM 326 CG1 ILE B 20 -0.987 10.582 -2.288 1.00 0.77 C ATOM 327 CG2 ILE B 20 -0.497 9.255 -0.226 1.00 0.67 C ATOM 328 CD1 ILE B 20 -0.530 11.012 -3.661 1.00 0.89 C ATOM 0 H ILE B 20 2.074 8.198 -1.593 1.00 0.60 H new ATOM 0 HA ILE B 20 1.506 10.796 -2.534 1.00 0.62 H new ATOM 0 HB ILE B 20 -0.008 8.669 -2.206 1.00 0.67 H new ATOM 0 HG12 ILE B 20 -1.974 10.126 -2.364 1.00 0.77 H new ATOM 0 HG13 ILE B 20 -1.090 11.461 -1.651 1.00 0.77 H new ATOM 0 HG21 ILE B 20 -1.505 8.843 -0.270 1.00 0.67 H new ATOM 0 HG22 ILE B 20 0.176 8.520 0.214 1.00 0.67 H new ATOM 0 HG23 ILE B 20 -0.500 10.157 0.386 1.00 0.67 H new ATOM 0 HD11 ILE B 20 -1.251 11.713 -4.081 1.00 0.89 H new ATOM 0 HD12 ILE B 20 0.444 11.495 -3.586 1.00 0.89 H new ATOM 0 HD13 ILE B 20 -0.453 10.139 -4.309 1.00 0.89 H new ATOM 340 N SER B 21 2.337 10.522 0.582 1.00 0.58 N ATOM 341 CA SER B 21 2.639 11.241 1.823 1.00 0.61 C ATOM 342 C SER B 21 3.752 12.254 1.623 1.00 0.58 C ATOM 343 O SER B 21 3.582 13.446 1.865 1.00 0.59 O ATOM 344 CB SER B 21 3.106 10.262 2.885 1.00 0.66 C ATOM 345 OG SER B 21 3.088 10.841 4.181 1.00 0.76 O ATOM 0 H SER B 21 2.718 9.577 0.543 1.00 0.58 H new ATOM 0 HA SER B 21 1.726 11.753 2.128 1.00 0.61 H new ATOM 0 HB2 SER B 21 2.466 9.380 2.872 1.00 0.66 H new ATOM 0 HB3 SER B 21 4.116 9.927 2.651 1.00 0.66 H new ATOM 0 HG SER B 21 3.393 10.181 4.838 1.00 0.76 H new ATOM 351 N LYS B 22 4.907 11.757 1.201 1.00 0.58 N ATOM 352 CA LYS B 22 6.061 12.589 0.988 1.00 0.60 C ATOM 353 C LYS B 22 5.944 13.393 -0.301 1.00 0.51 C ATOM 354 O LYS B 22 6.334 14.558 -0.360 1.00 0.52 O ATOM 355 CB LYS B 22 7.291 11.695 0.955 1.00 0.71 C ATOM 356 CG LYS B 22 8.120 11.753 2.225 1.00 0.96 C ATOM 357 CD LYS B 22 7.372 11.154 3.406 1.00 1.37 C ATOM 358 CE LYS B 22 8.073 11.445 4.721 1.00 1.73 C ATOM 359 NZ LYS B 22 8.065 12.900 5.040 1.00 2.11 N ATOM 0 H LYS B 22 5.060 10.769 1.000 1.00 0.58 H new ATOM 0 HA LYS B 22 6.140 13.311 1.801 1.00 0.60 H new ATOM 0 HB2 LYS B 22 6.977 10.666 0.783 1.00 0.71 H new ATOM 0 HB3 LYS B 22 7.916 11.983 0.110 1.00 0.71 H new ATOM 0 HG2 LYS B 22 9.056 11.215 2.075 1.00 0.96 H new ATOM 0 HG3 LYS B 22 8.379 12.789 2.445 1.00 0.96 H new ATOM 0 HD2 LYS B 22 6.359 11.556 3.437 1.00 1.37 H new ATOM 0 HD3 LYS B 22 7.283 10.076 3.272 1.00 1.37 H new ATOM 0 HE2 LYS B 22 7.584 10.894 5.524 1.00 1.73 H new ATOM 0 HE3 LYS B 22 9.102 11.089 4.671 1.00 1.73 H new ATOM 0 HZ1 LYS B 22 8.249 13.034 6.055 1.00 2.11 H new ATOM 0 HZ2 LYS B 22 8.804 13.381 4.488 1.00 2.11 H new ATOM 0 HZ3 LYS B 22 7.137 13.303 4.801 1.00 2.11 H new ATOM 373 N ILE B 23 5.424 12.759 -1.338 1.00 0.47 N ATOM 374 CA ILE B 23 5.279 13.415 -2.636 1.00 0.44 C ATOM 375 C ILE B 23 3.871 13.987 -2.847 1.00 0.43 C ATOM 376 O ILE B 23 3.137 13.547 -3.731 1.00 0.50 O ATOM 377 CB ILE B 23 5.615 12.432 -3.765 1.00 0.53 C ATOM 378 CG1 ILE B 23 6.664 11.441 -3.262 1.00 0.60 C ATOM 379 CG2 ILE B 23 6.119 13.183 -4.992 1.00 0.62 C ATOM 380 CD1 ILE B 23 6.989 10.345 -4.239 1.00 0.72 C ATOM 0 H ILE B 23 5.095 11.794 -1.312 1.00 0.47 H new ATOM 0 HA ILE B 23 5.978 14.251 -2.653 1.00 0.44 H new ATOM 0 HB ILE B 23 4.718 11.887 -4.057 1.00 0.53 H new ATOM 0 HG12 ILE B 23 7.578 11.985 -3.025 1.00 0.60 H new ATOM 0 HG13 ILE B 23 6.310 10.993 -2.334 1.00 0.60 H new ATOM 0 HG21 ILE B 23 6.353 12.471 -5.784 1.00 0.62 H new ATOM 0 HG22 ILE B 23 5.349 13.871 -5.339 1.00 0.62 H new ATOM 0 HG23 ILE B 23 7.017 13.744 -4.732 1.00 0.62 H new ATOM 0 HD11 ILE B 23 7.741 9.684 -3.808 1.00 0.72 H new ATOM 0 HD12 ILE B 23 6.087 9.774 -4.458 1.00 0.72 H new ATOM 0 HD13 ILE B 23 7.375 10.781 -5.160 1.00 0.72 H new ATOM 392 N VAL B 24 3.504 14.972 -2.030 1.00 0.48 N ATOM 393 CA VAL B 24 2.185 15.612 -2.129 1.00 0.61 C ATOM 394 C VAL B 24 2.016 16.409 -3.441 1.00 0.62 C ATOM 395 O VAL B 24 1.035 16.216 -4.162 1.00 0.67 O ATOM 396 CB VAL B 24 1.918 16.549 -0.930 1.00 0.78 C ATOM 397 CG1 VAL B 24 0.526 17.161 -1.019 1.00 1.01 C ATOM 398 CG2 VAL B 24 2.089 15.799 0.381 1.00 0.87 C ATOM 0 H VAL B 24 4.098 15.347 -1.291 1.00 0.48 H new ATOM 0 HA VAL B 24 1.458 14.800 -2.122 1.00 0.61 H new ATOM 0 HB VAL B 24 2.647 17.359 -0.962 1.00 0.78 H new ATOM 0 HG11 VAL B 24 0.361 17.817 -0.164 1.00 1.01 H new ATOM 0 HG12 VAL B 24 0.440 17.737 -1.940 1.00 1.01 H new ATOM 0 HG13 VAL B 24 -0.221 16.367 -1.017 1.00 1.01 H new ATOM 0 HG21 VAL B 24 1.897 16.475 1.214 1.00 0.87 H new ATOM 0 HG22 VAL B 24 1.386 14.967 0.419 1.00 0.87 H new ATOM 0 HG23 VAL B 24 3.107 15.416 0.451 1.00 0.87 H new ATOM 408 N PRO B 25 2.962 17.314 -3.791 1.00 0.68 N ATOM 409 CA PRO B 25 2.860 18.088 -5.023 1.00 0.80 C ATOM 410 C PRO B 25 3.283 17.280 -6.253 1.00 0.67 C ATOM 411 O PRO B 25 4.287 16.566 -6.224 1.00 0.71 O ATOM 412 CB PRO B 25 3.802 19.278 -4.808 1.00 1.09 C ATOM 413 CG PRO B 25 4.621 18.977 -3.587 1.00 1.09 C ATOM 414 CD PRO B 25 4.186 17.641 -3.041 1.00 0.75 C ATOM 0 HA PRO B 25 1.831 18.390 -5.218 1.00 0.80 H new ATOM 0 HB2 PRO B 25 4.444 19.423 -5.677 1.00 1.09 H new ATOM 0 HB3 PRO B 25 3.235 20.199 -4.674 1.00 1.09 H new ATOM 0 HG2 PRO B 25 5.682 18.958 -3.837 1.00 1.09 H new ATOM 0 HG3 PRO B 25 4.484 19.756 -2.837 1.00 1.09 H new ATOM 0 HD2 PRO B 25 4.955 16.883 -3.188 1.00 0.75 H new ATOM 0 HD3 PRO B 25 3.992 17.695 -1.970 1.00 0.75 H new ATOM 422 N PRO B 26 2.520 17.382 -7.359 1.00 0.71 N ATOM 423 CA PRO B 26 2.822 16.657 -8.603 1.00 0.76 C ATOM 424 C PRO B 26 4.036 17.230 -9.353 1.00 1.03 C ATOM 425 O PRO B 26 3.982 17.481 -10.559 1.00 1.14 O ATOM 426 CB PRO B 26 1.540 16.824 -9.424 1.00 0.88 C ATOM 427 CG PRO B 26 0.935 18.096 -8.935 1.00 1.10 C ATOM 428 CD PRO B 26 1.306 18.212 -7.481 1.00 0.91 C ATOM 0 HA PRO B 26 3.092 15.618 -8.413 1.00 0.76 H new ATOM 0 HB2 PRO B 26 1.758 16.874 -10.491 1.00 0.88 H new ATOM 0 HB3 PRO B 26 0.864 15.982 -9.276 1.00 0.88 H new ATOM 0 HG2 PRO B 26 1.312 18.948 -9.501 1.00 1.10 H new ATOM 0 HG3 PRO B 26 -0.148 18.084 -9.060 1.00 1.10 H new ATOM 0 HD2 PRO B 26 1.499 19.247 -7.199 1.00 0.91 H new ATOM 0 HD3 PRO B 26 0.507 17.849 -6.834 1.00 0.91 H new ATOM 436 N THR B 27 5.132 17.432 -8.626 1.00 1.32 N ATOM 437 CA THR B 27 6.371 17.970 -9.193 1.00 1.75 C ATOM 438 C THR B 27 7.548 17.688 -8.256 1.00 2.17 C ATOM 439 O THR B 27 7.500 18.018 -7.070 1.00 2.28 O ATOM 440 CB THR B 27 6.285 19.498 -9.438 1.00 2.02 C ATOM 441 OG1 THR B 27 5.249 19.798 -10.385 1.00 1.87 O ATOM 442 CG2 THR B 27 7.610 20.050 -9.951 1.00 2.49 C ATOM 0 H THR B 27 5.189 17.228 -7.628 1.00 1.32 H new ATOM 0 HA THR B 27 6.522 17.475 -10.152 1.00 1.75 H new ATOM 0 HB THR B 27 6.054 19.970 -8.483 1.00 2.02 H new ATOM 0 HG1 THR B 27 4.945 18.969 -10.811 1.00 1.87 H new ATOM 0 HG21 THR B 27 7.518 21.124 -10.113 1.00 2.49 H new ATOM 0 HG22 THR B 27 8.392 19.860 -9.216 1.00 2.49 H new ATOM 0 HG23 THR B 27 7.868 19.562 -10.891 1.00 2.49 H new ATOM 450 N SER B 28 8.601 17.077 -8.794 1.00 2.50 N ATOM 451 CA SER B 28 9.802 16.741 -8.016 1.00 2.98 C ATOM 452 C SER B 28 10.967 16.405 -8.944 1.00 3.39 C ATOM 453 O SER B 28 12.114 16.333 -8.457 1.00 3.84 O ATOM 454 CB SER B 28 9.547 15.549 -7.083 1.00 3.01 C ATOM 455 OG SER B 28 8.601 15.869 -6.074 1.00 2.76 O ATOM 456 OXT SER B 28 10.715 16.220 -10.155 1.00 3.32 O ATOM 0 H SER B 28 8.651 16.800 -9.774 1.00 2.50 H new ATOM 0 HA SER B 28 10.052 17.614 -7.414 1.00 2.98 H new ATOM 0 HB2 SER B 28 9.186 14.701 -7.665 1.00 3.01 H new ATOM 0 HB3 SER B 28 10.484 15.242 -6.620 1.00 3.01 H new ATOM 0 HG SER B 28 8.391 16.825 -6.114 1.00 2.76 H new TER 462 SER B 28