USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=10 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+ -178:sc= 0.113 (180deg=-0.04!) USER MOD Single : B 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 MET CE :methyl -127:sc= -0.439 (180deg=-3.13!) USER MOD Single : B 4 THR OG1 : rot 126:sc= 1.28 USER MOD Single : B 6 CYS SG : rot 180:sc= 0.0372 USER MOD Single : B 8 SER OG : rot 83:sc= 1.28 USER MOD Single : B 14 THR OG1 : rot 56:sc= 1.19 USER MOD Single : B 21 SER OG : rot 100:sc= 1.27 USER MOD Single : B 22 LYS NZ :NH3+ -172:sc=-0.00229 (180deg=-0.11) USER MOD Single : B 27 THR OG1 : rot -14:sc= 0.818 USER MOD Single : B 28 SER OG : rot -9:sc= 0.985 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU B 1 3.958 -17.759 -2.895 1.00 1.10 N ATOM 2 CA GLU B 1 3.209 -17.520 -1.625 1.00 0.88 C ATOM 3 C GLU B 1 1.709 -17.556 -1.851 1.00 0.72 C ATOM 4 O GLU B 1 1.209 -17.036 -2.845 1.00 0.76 O ATOM 5 CB GLU B 1 3.608 -16.163 -1.030 1.00 0.82 C ATOM 6 CG GLU B 1 5.100 -16.006 -0.809 1.00 1.04 C ATOM 7 CD GLU B 1 5.840 -15.703 -2.095 1.00 1.15 C ATOM 8 OE1 GLU B 1 5.818 -14.535 -2.535 1.00 1.10 O ATOM 9 OE2 GLU B 1 6.371 -16.657 -2.700 1.00 1.34 O ATOM 0 H1 GLU B 1 4.980 -17.762 -2.700 1.00 1.10 H new ATOM 0 H2 GLU B 1 3.679 -18.678 -3.295 1.00 1.10 H new ATOM 0 H3 GLU B 1 3.737 -17.004 -3.575 1.00 1.10 H new ATOM 0 HA GLU B 1 3.468 -18.318 -0.929 1.00 0.88 H new ATOM 0 HB2 GLU B 1 3.263 -15.370 -1.694 1.00 0.82 H new ATOM 0 HB3 GLU B 1 3.093 -16.028 -0.079 1.00 0.82 H new ATOM 0 HG2 GLU B 1 5.277 -15.204 -0.092 1.00 1.04 H new ATOM 0 HG3 GLU B 1 5.499 -16.920 -0.369 1.00 1.04 H new ATOM 18 N LYS B 2 1.006 -18.164 -0.906 1.00 0.65 N ATOM 19 CA LYS B 2 -0.453 -18.276 -0.962 1.00 0.60 C ATOM 20 C LYS B 2 -1.123 -16.899 -0.941 1.00 0.51 C ATOM 21 O LYS B 2 -2.274 -16.745 -1.340 1.00 0.66 O ATOM 22 CB LYS B 2 -0.952 -19.102 0.222 1.00 0.62 C ATOM 23 CG LYS B 2 -0.477 -18.572 1.564 1.00 0.64 C ATOM 24 CD LYS B 2 -1.028 -19.384 2.721 1.00 0.80 C ATOM 25 CE LYS B 2 -0.507 -18.862 4.049 1.00 0.96 C ATOM 26 NZ LYS B 2 -1.085 -19.602 5.202 1.00 1.19 N ATOM 0 H LYS B 2 1.424 -18.593 -0.081 1.00 0.65 H new ATOM 0 HA LYS B 2 -0.716 -18.768 -1.898 1.00 0.60 H new ATOM 0 HB2 LYS B 2 -2.042 -19.120 0.211 1.00 0.62 H new ATOM 0 HB3 LYS B 2 -0.615 -20.132 0.106 1.00 0.62 H new ATOM 0 HG2 LYS B 2 0.612 -18.588 1.596 1.00 0.64 H new ATOM 0 HG3 LYS B 2 -0.784 -17.532 1.672 1.00 0.64 H new ATOM 0 HD2 LYS B 2 -2.117 -19.343 2.712 1.00 0.80 H new ATOM 0 HD3 LYS B 2 -0.747 -20.430 2.602 1.00 0.80 H new ATOM 0 HE2 LYS B 2 0.579 -18.947 4.071 1.00 0.96 H new ATOM 0 HE3 LYS B 2 -0.746 -17.803 4.141 1.00 0.96 H new ATOM 0 HZ1 LYS B 2 -0.704 -19.215 6.089 1.00 1.19 H new ATOM 0 HZ2 LYS B 2 -2.120 -19.500 5.196 1.00 1.19 H new ATOM 0 HZ3 LYS B 2 -0.836 -20.609 5.128 1.00 1.19 H new ATOM 40 N MET B 3 -0.387 -15.904 -0.459 1.00 0.40 N ATOM 41 CA MET B 3 -0.910 -14.536 -0.370 1.00 0.37 C ATOM 42 C MET B 3 0.096 -13.508 -0.899 1.00 0.31 C ATOM 43 O MET B 3 0.076 -12.340 -0.502 1.00 0.31 O ATOM 44 CB MET B 3 -1.241 -14.207 1.082 1.00 0.48 C ATOM 45 CG MET B 3 -0.050 -14.388 2.004 1.00 0.55 C ATOM 46 SD MET B 3 -0.265 -13.573 3.599 1.00 0.80 S ATOM 47 CE MET B 3 -0.386 -11.859 3.090 1.00 0.86 C ATOM 0 H MET B 3 0.570 -16.013 -0.124 1.00 0.40 H new ATOM 0 HA MET B 3 -1.808 -14.484 -0.986 1.00 0.37 H new ATOM 0 HB2 MET B 3 -1.594 -13.178 1.147 1.00 0.48 H new ATOM 0 HB3 MET B 3 -2.058 -14.845 1.419 1.00 0.48 H new ATOM 0 HG2 MET B 3 0.119 -15.453 2.166 1.00 0.55 H new ATOM 0 HG3 MET B 3 0.842 -13.994 1.518 1.00 0.55 H new ATOM 0 HE1 MET B 3 0.336 -11.262 3.647 1.00 0.86 H new ATOM 0 HE2 MET B 3 -0.176 -11.781 2.023 1.00 0.86 H new ATOM 0 HE3 MET B 3 -1.392 -11.490 3.290 1.00 0.86 H new ATOM 57 N THR B 4 0.974 -13.957 -1.786 1.00 0.37 N ATOM 58 CA THR B 4 2.010 -13.096 -2.376 1.00 0.42 C ATOM 59 C THR B 4 1.413 -11.877 -3.097 1.00 0.38 C ATOM 60 O THR B 4 1.969 -10.779 -3.044 1.00 0.36 O ATOM 61 CB THR B 4 2.917 -13.889 -3.350 1.00 0.60 C ATOM 62 OG1 THR B 4 4.069 -13.116 -3.698 1.00 0.72 O ATOM 63 CG2 THR B 4 2.175 -14.294 -4.619 1.00 0.71 C ATOM 0 H THR B 4 0.995 -14.921 -2.120 1.00 0.37 H new ATOM 0 HA THR B 4 2.615 -12.733 -1.545 1.00 0.42 H new ATOM 0 HB THR B 4 3.225 -14.798 -2.834 1.00 0.60 H new ATOM 0 HG1 THR B 4 4.879 -13.636 -3.515 1.00 0.72 H new ATOM 0 HG21 THR B 4 2.848 -14.848 -5.273 1.00 0.71 H new ATOM 0 HG22 THR B 4 1.324 -14.923 -4.358 1.00 0.71 H new ATOM 0 HG23 THR B 4 1.821 -13.401 -5.134 1.00 0.71 H new ATOM 71 N LEU B 5 0.276 -12.069 -3.759 1.00 0.42 N ATOM 72 CA LEU B 5 -0.387 -10.982 -4.474 1.00 0.46 C ATOM 73 C LEU B 5 -0.988 -9.966 -3.500 1.00 0.37 C ATOM 74 O LEU B 5 -0.876 -8.758 -3.696 1.00 0.39 O ATOM 75 CB LEU B 5 -1.483 -11.538 -5.387 1.00 0.61 C ATOM 76 CG LEU B 5 -0.998 -12.500 -6.474 1.00 0.77 C ATOM 77 CD1 LEU B 5 -2.175 -13.043 -7.268 1.00 0.94 C ATOM 78 CD2 LEU B 5 -0.007 -11.808 -7.398 1.00 0.91 C ATOM 0 H LEU B 5 -0.206 -12.966 -3.816 1.00 0.42 H new ATOM 0 HA LEU B 5 0.363 -10.474 -5.081 1.00 0.46 H new ATOM 0 HB2 LEU B 5 -2.221 -12.053 -4.771 1.00 0.61 H new ATOM 0 HB3 LEU B 5 -1.994 -10.702 -5.865 1.00 0.61 H new ATOM 0 HG LEU B 5 -0.492 -13.336 -5.991 1.00 0.77 H new ATOM 0 HD11 LEU B 5 -1.812 -13.725 -8.037 1.00 0.94 H new ATOM 0 HD12 LEU B 5 -2.850 -13.576 -6.599 1.00 0.94 H new ATOM 0 HD13 LEU B 5 -2.708 -12.217 -7.739 1.00 0.94 H new ATOM 0 HD21 LEU B 5 0.326 -12.508 -8.164 1.00 0.91 H new ATOM 0 HD22 LEU B 5 -0.488 -10.953 -7.873 1.00 0.91 H new ATOM 0 HD23 LEU B 5 0.852 -11.467 -6.820 1.00 0.91 H new ATOM 90 N CYS B 6 -1.632 -10.470 -2.451 1.00 0.33 N ATOM 91 CA CYS B 6 -2.261 -9.618 -1.447 1.00 0.34 C ATOM 92 C CYS B 6 -1.257 -8.759 -0.699 1.00 0.26 C ATOM 93 O CYS B 6 -1.454 -7.560 -0.567 1.00 0.31 O ATOM 94 CB CYS B 6 -2.975 -10.450 -0.425 1.00 0.40 C ATOM 95 SG CYS B 6 -4.120 -11.672 -1.107 1.00 0.57 S ATOM 0 H CYS B 6 -1.732 -11.470 -2.274 1.00 0.33 H new ATOM 0 HA CYS B 6 -2.952 -8.975 -1.993 1.00 0.34 H new ATOM 0 HB2 CYS B 6 -2.234 -10.968 0.184 1.00 0.40 H new ATOM 0 HB3 CYS B 6 -3.528 -9.787 0.241 1.00 0.40 H new ATOM 0 HG CYS B 6 -4.677 -12.333 -0.137 1.00 0.57 H new ATOM 101 N ILE B 7 -0.181 -9.371 -0.199 1.00 0.21 N ATOM 102 CA ILE B 7 0.837 -8.612 0.527 1.00 0.24 C ATOM 103 C ILE B 7 1.412 -7.563 -0.395 1.00 0.21 C ATOM 104 O ILE B 7 1.612 -6.421 0.008 1.00 0.26 O ATOM 105 CB ILE B 7 1.953 -9.507 1.128 1.00 0.31 C ATOM 106 CG1 ILE B 7 2.964 -8.653 1.903 1.00 0.47 C ATOM 107 CG2 ILE B 7 2.656 -10.318 0.047 1.00 0.33 C ATOM 108 CD1 ILE B 7 4.038 -9.460 2.602 1.00 0.61 C ATOM 0 H ILE B 7 0.005 -10.370 -0.281 1.00 0.21 H new ATOM 0 HA ILE B 7 0.357 -8.135 1.382 1.00 0.24 H new ATOM 0 HB ILE B 7 1.485 -10.209 1.818 1.00 0.31 H new ATOM 0 HG12 ILE B 7 3.438 -7.954 1.214 1.00 0.47 H new ATOM 0 HG13 ILE B 7 2.430 -8.058 2.644 1.00 0.47 H new ATOM 0 HG21 ILE B 7 3.432 -10.934 0.501 1.00 0.33 H new ATOM 0 HG22 ILE B 7 1.932 -10.959 -0.456 1.00 0.33 H new ATOM 0 HG23 ILE B 7 3.108 -9.642 -0.679 1.00 0.33 H new ATOM 0 HD11 ILE B 7 4.715 -8.787 3.128 1.00 0.61 H new ATOM 0 HD12 ILE B 7 3.575 -10.140 3.317 1.00 0.61 H new ATOM 0 HD13 ILE B 7 4.599 -10.035 1.865 1.00 0.61 H new ATOM 120 N SER B 8 1.589 -7.933 -1.658 1.00 0.21 N ATOM 121 CA SER B 8 2.054 -6.995 -2.657 1.00 0.24 C ATOM 122 C SER B 8 1.044 -5.861 -2.788 1.00 0.24 C ATOM 123 O SER B 8 1.395 -4.741 -3.143 1.00 0.27 O ATOM 124 CB SER B 8 2.256 -7.680 -4.011 1.00 0.34 C ATOM 125 OG SER B 8 3.266 -8.673 -3.938 1.00 0.40 O ATOM 0 H SER B 8 1.416 -8.875 -2.008 1.00 0.21 H new ATOM 0 HA SER B 8 3.018 -6.597 -2.340 1.00 0.24 H new ATOM 0 HB2 SER B 8 1.319 -8.133 -4.335 1.00 0.34 H new ATOM 0 HB3 SER B 8 2.527 -6.937 -4.761 1.00 0.34 H new ATOM 0 HG SER B 8 2.882 -9.506 -3.593 1.00 0.40 H new ATOM 131 N VAL B 9 -0.224 -6.139 -2.479 1.00 0.25 N ATOM 132 CA VAL B 9 -1.236 -5.117 -2.560 1.00 0.33 C ATOM 133 C VAL B 9 -1.355 -4.327 -1.265 1.00 0.34 C ATOM 134 O VAL B 9 -1.579 -3.120 -1.299 1.00 0.38 O ATOM 135 CB VAL B 9 -2.580 -5.740 -2.969 1.00 0.43 C ATOM 136 CG1 VAL B 9 -3.752 -4.991 -2.376 1.00 0.55 C ATOM 137 CG2 VAL B 9 -2.695 -5.804 -4.484 1.00 0.57 C ATOM 0 H VAL B 9 -0.559 -7.054 -2.176 1.00 0.25 H new ATOM 0 HA VAL B 9 -0.936 -4.404 -3.328 1.00 0.33 H new ATOM 0 HB VAL B 9 -2.608 -6.754 -2.570 1.00 0.43 H new ATOM 0 HG11 VAL B 9 -4.683 -5.464 -2.690 1.00 0.55 H new ATOM 0 HG12 VAL B 9 -3.684 -5.011 -1.288 1.00 0.55 H new ATOM 0 HG13 VAL B 9 -3.736 -3.957 -2.722 1.00 0.55 H new ATOM 0 HG21 VAL B 9 -3.652 -6.248 -4.758 1.00 0.57 H new ATOM 0 HG22 VAL B 9 -2.630 -4.797 -4.897 1.00 0.57 H new ATOM 0 HG23 VAL B 9 -1.885 -6.413 -4.885 1.00 0.57 H new ATOM 147 N LEU B 10 -1.154 -4.976 -0.129 1.00 0.34 N ATOM 148 CA LEU B 10 -1.215 -4.256 1.132 1.00 0.41 C ATOM 149 C LEU B 10 -0.027 -3.316 1.188 1.00 0.39 C ATOM 150 O LEU B 10 -0.095 -2.224 1.762 1.00 0.45 O ATOM 151 CB LEU B 10 -1.283 -5.198 2.352 1.00 0.48 C ATOM 152 CG LEU B 10 -0.096 -6.140 2.588 1.00 0.50 C ATOM 153 CD1 LEU B 10 1.036 -5.431 3.323 1.00 0.60 C ATOM 154 CD2 LEU B 10 -0.550 -7.361 3.373 1.00 0.62 C ATOM 0 H LEU B 10 -0.952 -5.973 -0.053 1.00 0.34 H new ATOM 0 HA LEU B 10 -2.140 -3.681 1.179 1.00 0.41 H new ATOM 0 HB2 LEU B 10 -1.407 -4.584 3.244 1.00 0.48 H new ATOM 0 HB3 LEU B 10 -2.182 -5.807 2.256 1.00 0.48 H new ATOM 0 HG LEU B 10 0.284 -6.458 1.617 1.00 0.50 H new ATOM 0 HD11 LEU B 10 1.862 -6.125 3.475 1.00 0.60 H new ATOM 0 HD12 LEU B 10 1.379 -4.583 2.731 1.00 0.60 H new ATOM 0 HD13 LEU B 10 0.677 -5.077 4.289 1.00 0.60 H new ATOM 0 HD21 LEU B 10 0.299 -8.025 3.536 1.00 0.62 H new ATOM 0 HD22 LEU B 10 -0.954 -7.046 4.335 1.00 0.62 H new ATOM 0 HD23 LEU B 10 -1.321 -7.889 2.811 1.00 0.62 H new ATOM 166 N LEU B 11 1.049 -3.711 0.513 1.00 0.32 N ATOM 167 CA LEU B 11 2.210 -2.858 0.445 1.00 0.32 C ATOM 168 C LEU B 11 2.046 -1.861 -0.677 1.00 0.28 C ATOM 169 O LEU B 11 2.464 -0.729 -0.536 1.00 0.31 O ATOM 170 CB LEU B 11 3.520 -3.613 0.309 1.00 0.34 C ATOM 171 CG LEU B 11 3.637 -4.599 -0.853 1.00 0.30 C ATOM 172 CD1 LEU B 11 4.125 -3.899 -2.117 1.00 0.34 C ATOM 173 CD2 LEU B 11 4.584 -5.732 -0.483 1.00 0.40 C ATOM 0 H LEU B 11 1.133 -4.599 0.018 1.00 0.32 H new ATOM 0 HA LEU B 11 2.272 -2.337 1.400 1.00 0.32 H new ATOM 0 HB2 LEU B 11 4.323 -2.882 0.215 1.00 0.34 H new ATOM 0 HB3 LEU B 11 3.693 -4.160 1.236 1.00 0.34 H new ATOM 0 HG LEU B 11 2.648 -5.010 -1.052 1.00 0.30 H new ATOM 0 HD11 LEU B 11 4.199 -4.623 -2.928 1.00 0.34 H new ATOM 0 HD12 LEU B 11 3.420 -3.115 -2.394 1.00 0.34 H new ATOM 0 HD13 LEU B 11 5.105 -3.458 -1.933 1.00 0.34 H new ATOM 0 HD21 LEU B 11 4.661 -6.429 -1.317 1.00 0.40 H new ATOM 0 HD22 LEU B 11 5.570 -5.324 -0.259 1.00 0.40 H new ATOM 0 HD23 LEU B 11 4.201 -6.255 0.393 1.00 0.40 H new ATOM 185 N ALA B 12 1.403 -2.257 -1.783 1.00 0.25 N ATOM 186 CA ALA B 12 1.175 -1.305 -2.861 1.00 0.27 C ATOM 187 C ALA B 12 0.354 -0.165 -2.300 1.00 0.32 C ATOM 188 O ALA B 12 0.620 1.001 -2.576 1.00 0.34 O ATOM 189 CB ALA B 12 0.479 -1.948 -4.050 1.00 0.34 C ATOM 0 H ALA B 12 1.045 -3.198 -1.947 1.00 0.25 H new ATOM 0 HA ALA B 12 2.131 -0.939 -3.234 1.00 0.27 H new ATOM 0 HB1 ALA B 12 0.329 -1.202 -4.831 1.00 0.34 H new ATOM 0 HB2 ALA B 12 1.095 -2.759 -4.437 1.00 0.34 H new ATOM 0 HB3 ALA B 12 -0.487 -2.344 -3.736 1.00 0.34 H new ATOM 195 N LEU B 13 -0.602 -0.517 -1.443 1.00 0.36 N ATOM 196 CA LEU B 13 -1.410 0.487 -0.777 1.00 0.44 C ATOM 197 C LEU B 13 -0.527 1.295 0.174 1.00 0.43 C ATOM 198 O LEU B 13 -0.513 2.526 0.132 1.00 0.46 O ATOM 199 CB LEU B 13 -2.542 -0.182 -0.012 1.00 0.54 C ATOM 200 CG LEU B 13 -3.552 -0.917 -0.886 1.00 0.59 C ATOM 201 CD1 LEU B 13 -4.333 -1.914 -0.056 1.00 0.66 C ATOM 202 CD2 LEU B 13 -4.490 0.070 -1.564 1.00 0.72 C ATOM 0 H LEU B 13 -0.830 -1.481 -1.199 1.00 0.36 H new ATOM 0 HA LEU B 13 -1.844 1.158 -1.518 1.00 0.44 H new ATOM 0 HB2 LEU B 13 -2.114 -0.889 0.699 1.00 0.54 H new ATOM 0 HB3 LEU B 13 -3.068 0.576 0.569 1.00 0.54 H new ATOM 0 HG LEU B 13 -3.012 -1.460 -1.662 1.00 0.59 H new ATOM 0 HD11 LEU B 13 -5.051 -2.433 -0.691 1.00 0.66 H new ATOM 0 HD12 LEU B 13 -3.647 -2.639 0.383 1.00 0.66 H new ATOM 0 HD13 LEU B 13 -4.864 -1.389 0.738 1.00 0.66 H new ATOM 0 HD21 LEU B 13 -5.204 -0.473 -2.184 1.00 0.72 H new ATOM 0 HD22 LEU B 13 -5.027 0.640 -0.806 1.00 0.72 H new ATOM 0 HD23 LEU B 13 -3.912 0.751 -2.189 1.00 0.72 H new ATOM 214 N THR B 14 0.236 0.584 1.012 1.00 0.43 N ATOM 215 CA THR B 14 1.143 1.208 1.954 1.00 0.46 C ATOM 216 C THR B 14 2.144 2.134 1.255 1.00 0.40 C ATOM 217 O THR B 14 2.247 3.314 1.597 1.00 0.43 O ATOM 218 CB THR B 14 1.911 0.136 2.737 1.00 0.51 C ATOM 219 OG1 THR B 14 1.006 -0.676 3.498 1.00 0.59 O ATOM 220 CG2 THR B 14 2.904 0.785 3.656 1.00 0.58 C ATOM 0 H THR B 14 0.235 -0.435 1.049 1.00 0.43 H new ATOM 0 HA THR B 14 0.540 1.808 2.635 1.00 0.46 H new ATOM 0 HB THR B 14 2.439 -0.499 2.026 1.00 0.51 H new ATOM 0 HG1 THR B 14 0.329 -1.058 2.902 1.00 0.59 H new ATOM 0 HG21 THR B 14 3.445 0.017 4.208 1.00 0.58 H new ATOM 0 HG22 THR B 14 3.609 1.376 3.071 1.00 0.58 H new ATOM 0 HG23 THR B 14 2.380 1.435 4.357 1.00 0.58 H new ATOM 228 N VAL B 15 2.875 1.615 0.264 1.00 0.34 N ATOM 229 CA VAL B 15 3.818 2.421 -0.458 1.00 0.32 C ATOM 230 C VAL B 15 3.126 3.602 -1.124 1.00 0.29 C ATOM 231 O VAL B 15 3.613 4.729 -1.062 1.00 0.30 O ATOM 232 CB VAL B 15 4.538 1.614 -1.523 1.00 0.31 C ATOM 233 CG1 VAL B 15 5.398 2.552 -2.307 1.00 0.37 C ATOM 234 CG2 VAL B 15 5.362 0.502 -0.899 1.00 0.38 C ATOM 0 H VAL B 15 2.820 0.644 -0.043 1.00 0.34 H new ATOM 0 HA VAL B 15 4.546 2.783 0.268 1.00 0.32 H new ATOM 0 HB VAL B 15 3.815 1.135 -2.183 1.00 0.31 H new ATOM 0 HG11 VAL B 15 5.929 1.998 -3.081 1.00 0.37 H new ATOM 0 HG12 VAL B 15 4.774 3.316 -2.770 1.00 0.37 H new ATOM 0 HG13 VAL B 15 6.119 3.027 -1.642 1.00 0.37 H new ATOM 0 HG21 VAL B 15 5.867 -0.061 -1.684 1.00 0.38 H new ATOM 0 HG22 VAL B 15 6.104 0.932 -0.226 1.00 0.38 H new ATOM 0 HG23 VAL B 15 4.707 -0.165 -0.338 1.00 0.38 H new ATOM 244 N PHE B 16 1.977 3.341 -1.744 1.00 0.29 N ATOM 245 CA PHE B 16 1.210 4.406 -2.388 1.00 0.33 C ATOM 246 C PHE B 16 0.960 5.517 -1.371 1.00 0.36 C ATOM 247 O PHE B 16 1.082 6.699 -1.667 1.00 0.38 O ATOM 248 CB PHE B 16 -0.120 3.869 -2.932 1.00 0.41 C ATOM 249 CG PHE B 16 -0.837 4.817 -3.851 1.00 0.86 C ATOM 250 CD1 PHE B 16 -0.216 5.300 -4.992 1.00 1.22 C ATOM 251 CD2 PHE B 16 -2.135 5.220 -3.577 1.00 1.30 C ATOM 252 CE1 PHE B 16 -0.874 6.169 -5.840 1.00 1.81 C ATOM 253 CE2 PHE B 16 -2.798 6.090 -4.422 1.00 1.86 C ATOM 254 CZ PHE B 16 -2.167 6.564 -5.556 1.00 2.07 C ATOM 0 H PHE B 16 1.560 2.413 -1.814 1.00 0.29 H new ATOM 0 HA PHE B 16 1.778 4.799 -3.231 1.00 0.33 H new ATOM 0 HB2 PHE B 16 0.068 2.937 -3.465 1.00 0.41 H new ATOM 0 HB3 PHE B 16 -0.773 3.630 -2.093 1.00 0.41 H new ATOM 0 HD1 PHE B 16 0.794 4.993 -5.221 1.00 1.22 H new ATOM 0 HD2 PHE B 16 -2.634 4.850 -2.693 1.00 1.30 H new ATOM 0 HE1 PHE B 16 -0.378 6.540 -6.725 1.00 1.81 H new ATOM 0 HE2 PHE B 16 -3.808 6.399 -4.196 1.00 1.86 H new ATOM 0 HZ PHE B 16 -2.684 7.242 -6.219 1.00 2.07 H new ATOM 264 N LEU B 17 0.665 5.119 -0.147 1.00 0.40 N ATOM 265 CA LEU B 17 0.457 6.070 0.923 1.00 0.47 C ATOM 266 C LEU B 17 1.767 6.771 1.297 1.00 0.45 C ATOM 267 O LEU B 17 1.767 7.965 1.612 1.00 0.49 O ATOM 268 CB LEU B 17 -0.122 5.364 2.147 1.00 0.57 C ATOM 269 CG LEU B 17 -1.485 4.714 1.928 1.00 0.65 C ATOM 270 CD1 LEU B 17 -1.732 3.649 2.976 1.00 0.73 C ATOM 271 CD2 LEU B 17 -2.588 5.762 1.959 1.00 0.79 C ATOM 0 H LEU B 17 0.565 4.142 0.128 1.00 0.40 H new ATOM 0 HA LEU B 17 -0.249 6.824 0.575 1.00 0.47 H new ATOM 0 HB2 LEU B 17 0.581 4.598 2.473 1.00 0.57 H new ATOM 0 HB3 LEU B 17 -0.206 6.086 2.959 1.00 0.57 H new ATOM 0 HG LEU B 17 -1.491 4.242 0.946 1.00 0.65 H new ATOM 0 HD11 LEU B 17 -2.708 3.193 2.808 1.00 0.73 H new ATOM 0 HD12 LEU B 17 -0.958 2.885 2.908 1.00 0.73 H new ATOM 0 HD13 LEU B 17 -1.708 4.102 3.967 1.00 0.73 H new ATOM 0 HD21 LEU B 17 -3.553 5.280 1.801 1.00 0.79 H new ATOM 0 HD22 LEU B 17 -2.587 6.263 2.927 1.00 0.79 H new ATOM 0 HD23 LEU B 17 -2.416 6.495 1.171 1.00 0.79 H new ATOM 283 N LEU B 18 2.897 6.051 1.235 1.00 0.43 N ATOM 284 CA LEU B 18 4.159 6.622 1.558 1.00 0.45 C ATOM 285 C LEU B 18 4.486 7.730 0.579 1.00 0.40 C ATOM 286 O LEU B 18 4.873 8.834 0.962 1.00 0.44 O ATOM 287 CB LEU B 18 5.161 5.473 1.527 1.00 0.46 C ATOM 288 CG LEU B 18 6.189 5.445 0.404 1.00 0.45 C ATOM 289 CD1 LEU B 18 7.182 6.578 0.551 1.00 0.51 C ATOM 290 CD2 LEU B 18 6.916 4.111 0.384 1.00 0.51 C ATOM 0 H LEU B 18 2.935 5.070 0.960 1.00 0.43 H new ATOM 0 HA LEU B 18 4.175 7.088 2.543 1.00 0.45 H new ATOM 0 HB2 LEU B 18 5.702 5.477 2.473 1.00 0.46 H new ATOM 0 HB3 LEU B 18 4.598 4.541 1.486 1.00 0.46 H new ATOM 0 HG LEU B 18 5.661 5.573 -0.541 1.00 0.45 H new ATOM 0 HD11 LEU B 18 7.905 6.536 -0.263 1.00 0.51 H new ATOM 0 HD12 LEU B 18 6.654 7.531 0.518 1.00 0.51 H new ATOM 0 HD13 LEU B 18 7.703 6.484 1.504 1.00 0.51 H new ATOM 0 HD21 LEU B 18 7.647 4.107 -0.424 1.00 0.51 H new ATOM 0 HD22 LEU B 18 7.426 3.960 1.335 1.00 0.51 H new ATOM 0 HD23 LEU B 18 6.197 3.307 0.227 1.00 0.51 H new ATOM 302 N LEU B 19 4.337 7.418 -0.688 1.00 0.34 N ATOM 303 CA LEU B 19 4.627 8.385 -1.729 1.00 0.32 C ATOM 304 C LEU B 19 3.663 9.550 -1.702 1.00 0.33 C ATOM 305 O LEU B 19 4.118 10.679 -1.650 1.00 0.37 O ATOM 306 CB LEU B 19 4.713 7.722 -3.106 1.00 0.31 C ATOM 307 CG LEU B 19 3.616 6.713 -3.435 1.00 0.30 C ATOM 308 CD1 LEU B 19 2.442 7.381 -4.119 1.00 0.33 C ATOM 309 CD2 LEU B 19 4.163 5.601 -4.298 1.00 0.35 C ATOM 0 H LEU B 19 4.019 6.509 -1.024 1.00 0.34 H new ATOM 0 HA LEU B 19 5.613 8.801 -1.522 1.00 0.32 H new ATOM 0 HB2 LEU B 19 4.698 8.504 -3.865 1.00 0.31 H new ATOM 0 HB3 LEU B 19 5.677 7.219 -3.185 1.00 0.31 H new ATOM 0 HG LEU B 19 3.261 6.288 -2.496 1.00 0.30 H new ATOM 0 HD11 LEU B 19 1.678 6.636 -4.340 1.00 0.33 H new ATOM 0 HD12 LEU B 19 2.025 8.145 -3.463 1.00 0.33 H new ATOM 0 HD13 LEU B 19 2.777 7.844 -5.047 1.00 0.33 H new ATOM 0 HD21 LEU B 19 3.368 4.890 -4.523 1.00 0.35 H new ATOM 0 HD22 LEU B 19 4.550 6.019 -5.227 1.00 0.35 H new ATOM 0 HD23 LEU B 19 4.966 5.090 -3.767 1.00 0.35 H new ATOM 321 N ILE B 20 2.352 9.304 -1.681 1.00 0.34 N ATOM 322 CA ILE B 20 1.395 10.408 -1.607 1.00 0.39 C ATOM 323 C ILE B 20 1.711 11.285 -0.398 1.00 0.43 C ATOM 324 O ILE B 20 1.454 12.489 -0.399 1.00 0.47 O ATOM 325 CB ILE B 20 -0.072 9.939 -1.536 1.00 0.47 C ATOM 326 CG1 ILE B 20 -0.362 9.195 -0.232 1.00 0.53 C ATOM 327 CG2 ILE B 20 -0.392 9.070 -2.731 1.00 0.49 C ATOM 328 CD1 ILE B 20 -1.813 8.795 -0.069 1.00 0.64 C ATOM 0 H ILE B 20 1.936 8.373 -1.713 1.00 0.34 H new ATOM 0 HA ILE B 20 1.501 10.976 -2.531 1.00 0.39 H new ATOM 0 HB ILE B 20 -0.713 10.821 -1.555 1.00 0.47 H new ATOM 0 HG12 ILE B 20 0.259 8.300 -0.189 1.00 0.53 H new ATOM 0 HG13 ILE B 20 -0.072 9.826 0.608 1.00 0.53 H new ATOM 0 HG21 ILE B 20 -1.430 8.742 -2.675 1.00 0.49 H new ATOM 0 HG22 ILE B 20 -0.241 9.641 -3.647 1.00 0.49 H new ATOM 0 HG23 ILE B 20 0.264 8.199 -2.734 1.00 0.49 H new ATOM 0 HD11 ILE B 20 -1.942 8.272 0.879 1.00 0.64 H new ATOM 0 HD12 ILE B 20 -2.440 9.687 -0.080 1.00 0.64 H new ATOM 0 HD13 ILE B 20 -2.104 8.138 -0.889 1.00 0.64 H new ATOM 340 N SER B 21 2.325 10.671 0.613 1.00 0.45 N ATOM 341 CA SER B 21 2.737 11.405 1.806 1.00 0.51 C ATOM 342 C SER B 21 3.975 12.243 1.509 1.00 0.47 C ATOM 343 O SER B 21 4.015 13.441 1.781 1.00 0.51 O ATOM 344 CB SER B 21 3.075 10.451 2.936 1.00 0.60 C ATOM 345 OG SER B 21 1.931 9.753 3.399 1.00 0.67 O ATOM 0 H SER B 21 2.546 9.675 0.629 1.00 0.45 H new ATOM 0 HA SER B 21 1.907 12.047 2.101 1.00 0.51 H new ATOM 0 HB2 SER B 21 3.824 9.736 2.595 1.00 0.60 H new ATOM 0 HB3 SER B 21 3.519 11.008 3.761 1.00 0.60 H new ATOM 0 HG SER B 21 1.915 8.855 3.007 1.00 0.67 H new ATOM 351 N LYS B 22 4.992 11.585 0.950 1.00 0.44 N ATOM 352 CA LYS B 22 6.245 12.222 0.605 1.00 0.46 C ATOM 353 C LYS B 22 6.064 13.299 -0.474 1.00 0.42 C ATOM 354 O LYS B 22 6.868 14.227 -0.560 1.00 0.46 O ATOM 355 CB LYS B 22 7.238 11.127 0.187 1.00 0.49 C ATOM 356 CG LYS B 22 7.991 11.375 -1.110 1.00 0.53 C ATOM 357 CD LYS B 22 7.159 10.949 -2.310 1.00 0.52 C ATOM 358 CE LYS B 22 7.929 11.094 -3.611 1.00 0.63 C ATOM 359 NZ LYS B 22 8.317 12.507 -3.869 1.00 0.69 N ATOM 0 H LYS B 22 4.960 10.590 0.726 1.00 0.44 H new ATOM 0 HA LYS B 22 6.641 12.753 1.471 1.00 0.46 H new ATOM 0 HB2 LYS B 22 7.966 10.998 0.988 1.00 0.49 H new ATOM 0 HB3 LYS B 22 6.695 10.186 0.095 1.00 0.49 H new ATOM 0 HG2 LYS B 22 8.242 12.432 -1.193 1.00 0.53 H new ATOM 0 HG3 LYS B 22 8.931 10.824 -1.100 1.00 0.53 H new ATOM 0 HD2 LYS B 22 6.847 9.912 -2.186 1.00 0.52 H new ATOM 0 HD3 LYS B 22 6.252 11.552 -2.356 1.00 0.52 H new ATOM 0 HE2 LYS B 22 8.824 10.472 -3.575 1.00 0.63 H new ATOM 0 HE3 LYS B 22 7.319 10.728 -4.437 1.00 0.63 H new ATOM 0 HZ1 LYS B 22 8.719 12.588 -4.825 1.00 0.69 H new ATOM 0 HZ2 LYS B 22 7.478 13.117 -3.794 1.00 0.69 H new ATOM 0 HZ3 LYS B 22 9.026 12.806 -3.169 1.00 0.69 H new ATOM 373 N ILE B 23 5.021 13.159 -1.306 1.00 0.40 N ATOM 374 CA ILE B 23 4.756 14.129 -2.388 1.00 0.41 C ATOM 375 C ILE B 23 4.858 15.601 -1.943 1.00 0.39 C ATOM 376 O ILE B 23 5.456 16.420 -2.641 1.00 0.44 O ATOM 377 CB ILE B 23 3.361 13.896 -2.987 1.00 0.49 C ATOM 378 CG1 ILE B 23 3.292 12.489 -3.557 1.00 0.56 C ATOM 379 CG2 ILE B 23 3.034 14.937 -4.054 1.00 0.57 C ATOM 380 CD1 ILE B 23 3.991 12.312 -4.885 1.00 0.65 C ATOM 0 H ILE B 23 4.351 12.392 -1.255 1.00 0.40 H new ATOM 0 HA ILE B 23 5.535 13.956 -3.130 1.00 0.41 H new ATOM 0 HB ILE B 23 2.615 14.002 -2.200 1.00 0.49 H new ATOM 0 HG12 ILE B 23 3.729 11.798 -2.837 1.00 0.56 H new ATOM 0 HG13 ILE B 23 2.245 12.209 -3.673 1.00 0.56 H new ATOM 0 HG21 ILE B 23 2.040 14.744 -4.458 1.00 0.57 H new ATOM 0 HG22 ILE B 23 3.059 15.932 -3.611 1.00 0.57 H new ATOM 0 HG23 ILE B 23 3.769 14.879 -4.856 1.00 0.57 H new ATOM 0 HD11 ILE B 23 3.890 11.278 -5.214 1.00 0.65 H new ATOM 0 HD12 ILE B 23 3.540 12.974 -5.624 1.00 0.65 H new ATOM 0 HD13 ILE B 23 5.048 12.556 -4.775 1.00 0.65 H new ATOM 392 N VAL B 24 4.265 15.938 -0.799 1.00 0.36 N ATOM 393 CA VAL B 24 4.295 17.319 -0.306 1.00 0.38 C ATOM 394 C VAL B 24 5.700 17.749 0.153 1.00 0.36 C ATOM 395 O VAL B 24 6.368 17.045 0.909 1.00 0.39 O ATOM 396 CB VAL B 24 3.284 17.543 0.845 1.00 0.43 C ATOM 397 CG1 VAL B 24 1.860 17.362 0.342 1.00 0.66 C ATOM 398 CG2 VAL B 24 3.559 16.610 2.017 1.00 0.43 C ATOM 0 H VAL B 24 3.762 15.284 -0.200 1.00 0.36 H new ATOM 0 HA VAL B 24 4.007 17.941 -1.154 1.00 0.38 H new ATOM 0 HB VAL B 24 3.404 18.566 1.201 1.00 0.43 H new ATOM 0 HG11 VAL B 24 1.161 17.523 1.163 1.00 0.66 H new ATOM 0 HG12 VAL B 24 1.660 18.082 -0.451 1.00 0.66 H new ATOM 0 HG13 VAL B 24 1.737 16.351 -0.047 1.00 0.66 H new ATOM 0 HG21 VAL B 24 2.831 16.794 2.807 1.00 0.43 H new ATOM 0 HG22 VAL B 24 3.480 15.575 1.684 1.00 0.43 H new ATOM 0 HG23 VAL B 24 4.563 16.792 2.399 1.00 0.43 H new ATOM 408 N PRO B 25 6.169 18.920 -0.325 1.00 0.49 N ATOM 409 CA PRO B 25 7.502 19.459 0.017 1.00 0.58 C ATOM 410 C PRO B 25 7.773 19.594 1.537 1.00 0.52 C ATOM 411 O PRO B 25 8.823 19.153 2.005 1.00 0.67 O ATOM 412 CB PRO B 25 7.518 20.832 -0.665 1.00 0.75 C ATOM 413 CG PRO B 25 6.528 20.714 -1.772 1.00 0.85 C ATOM 414 CD PRO B 25 5.447 19.805 -1.259 1.00 0.68 C ATOM 0 HA PRO B 25 8.288 18.781 -0.317 1.00 0.58 H new ATOM 0 HB2 PRO B 25 7.241 21.624 0.031 1.00 0.75 H new ATOM 0 HB3 PRO B 25 8.510 21.074 -1.045 1.00 0.75 H new ATOM 0 HG2 PRO B 25 6.124 21.690 -2.041 1.00 0.85 H new ATOM 0 HG3 PRO B 25 6.991 20.303 -2.669 1.00 0.85 H new ATOM 0 HD2 PRO B 25 4.656 20.362 -0.756 1.00 0.68 H new ATOM 0 HD3 PRO B 25 4.977 19.242 -2.066 1.00 0.68 H new ATOM 422 N PRO B 26 6.859 20.202 2.341 1.00 0.47 N ATOM 423 CA PRO B 26 7.076 20.347 3.782 1.00 0.60 C ATOM 424 C PRO B 26 6.681 19.089 4.573 1.00 0.67 C ATOM 425 O PRO B 26 7.293 18.032 4.420 1.00 0.79 O ATOM 426 CB PRO B 26 6.188 21.537 4.146 1.00 0.69 C ATOM 427 CG PRO B 26 5.068 21.514 3.157 1.00 0.68 C ATOM 428 CD PRO B 26 5.565 20.787 1.930 1.00 0.53 C ATOM 0 HA PRO B 26 8.127 20.495 4.029 1.00 0.60 H new ATOM 0 HB2 PRO B 26 5.813 21.450 5.166 1.00 0.69 H new ATOM 0 HB3 PRO B 26 6.743 22.473 4.089 1.00 0.69 H new ATOM 0 HG2 PRO B 26 4.197 21.010 3.575 1.00 0.68 H new ATOM 0 HG3 PRO B 26 4.759 22.528 2.904 1.00 0.68 H new ATOM 0 HD2 PRO B 26 4.863 20.015 1.615 1.00 0.53 H new ATOM 0 HD3 PRO B 26 5.688 21.468 1.088 1.00 0.53 H new ATOM 436 N THR B 27 5.663 19.203 5.425 1.00 0.79 N ATOM 437 CA THR B 27 5.203 18.065 6.232 1.00 0.92 C ATOM 438 C THR B 27 3.767 18.275 6.718 1.00 1.05 C ATOM 439 O THR B 27 2.923 17.387 6.597 1.00 1.06 O ATOM 440 CB THR B 27 6.116 17.820 7.459 1.00 1.25 C ATOM 441 OG1 THR B 27 7.459 17.548 7.036 1.00 1.32 O ATOM 442 CG2 THR B 27 5.610 16.652 8.298 1.00 1.42 C ATOM 0 H THR B 27 5.141 20.066 5.577 1.00 0.79 H new ATOM 0 HA THR B 27 5.244 17.191 5.582 1.00 0.92 H new ATOM 0 HB THR B 27 6.099 18.724 8.068 1.00 1.25 H new ATOM 0 HG1 THR B 27 7.467 17.360 6.074 1.00 1.32 H new ATOM 0 HG21 THR B 27 6.271 16.504 9.152 1.00 1.42 H new ATOM 0 HG22 THR B 27 4.602 16.868 8.652 1.00 1.42 H new ATOM 0 HG23 THR B 27 5.594 15.747 7.690 1.00 1.42 H new ATOM 450 N SER B 28 3.494 19.456 7.263 1.00 1.26 N ATOM 451 CA SER B 28 2.158 19.794 7.766 1.00 1.53 C ATOM 452 C SER B 28 2.000 21.305 7.899 1.00 1.75 C ATOM 453 O SER B 28 3.016 22.016 7.732 1.00 1.69 O ATOM 454 CB SER B 28 1.894 19.136 9.127 1.00 1.77 C ATOM 455 OG SER B 28 1.841 17.722 9.019 1.00 1.66 O ATOM 456 OXT SER B 28 0.870 21.763 8.168 1.00 2.07 O ATOM 0 H SER B 28 4.181 20.202 7.370 1.00 1.26 H new ATOM 0 HA SER B 28 1.433 19.415 7.045 1.00 1.53 H new ATOM 0 HB2 SER B 28 2.679 19.419 9.828 1.00 1.77 H new ATOM 0 HB3 SER B 28 0.954 19.506 9.535 1.00 1.77 H new ATOM 0 HG SER B 28 1.839 17.466 8.073 1.00 1.66 H new TER 462 SER B 28