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+ -172:sc= 0.931 (180deg=0.859) USER MOD Single : B 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 MET CE :methyl 172:sc=-0.00671 (180deg=-0.152) USER MOD Single : B 4 THR OG1 : rot 180:sc= 0 USER MOD Single : B 6 CYS SG : rot 180:sc= 0.0127 USER MOD Single : B 8 SER OG : rot 180:sc= 0 USER MOD Single : B 14 THR OG1 : rot 57:sc= 1.25 USER MOD Single : B 21 SER OG : rot 63:sc= 1.28 USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 27 THR OG1 : rot -13:sc= 0.949 USER MOD Single : B 28 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU B 1 4.326 -18.318 0.028 1.00 1.91 N ATOM 2 CA GLU B 1 2.997 -17.877 0.538 1.00 1.58 C ATOM 3 C GLU B 1 2.034 -17.555 -0.598 1.00 1.28 C ATOM 4 O GLU B 1 2.361 -16.796 -1.508 1.00 1.27 O ATOM 5 CB GLU B 1 3.187 -16.645 1.432 1.00 1.60 C ATOM 6 CG GLU B 1 3.704 -16.957 2.834 1.00 1.94 C ATOM 7 CD GLU B 1 5.169 -17.359 2.865 1.00 2.27 C ATOM 8 OE1 GLU B 1 5.520 -18.381 2.234 1.00 2.39 O ATOM 9 OE2 GLU B 1 5.962 -16.654 3.513 1.00 2.50 O ATOM 0 H1 GLU B 1 4.907 -18.656 0.821 1.00 1.91 H new ATOM 0 H2 GLU B 1 4.196 -19.088 -0.659 1.00 1.91 H new ATOM 0 H3 GLU B 1 4.803 -17.518 -0.434 1.00 1.91 H new ATOM 0 HA GLU B 1 2.561 -18.694 1.112 1.00 1.58 H new ATOM 0 HB2 GLU B 1 3.883 -15.962 0.945 1.00 1.60 H new ATOM 0 HB3 GLU B 1 2.234 -16.123 1.517 1.00 1.60 H new ATOM 0 HG2 GLU B 1 3.562 -16.082 3.468 1.00 1.94 H new ATOM 0 HG3 GLU B 1 3.106 -17.761 3.263 1.00 1.94 H new ATOM 18 N LYS B 2 0.838 -18.135 -0.528 1.00 1.15 N ATOM 19 CA LYS B 2 -0.192 -17.911 -1.543 1.00 0.98 C ATOM 20 C LYS B 2 -0.711 -16.473 -1.504 1.00 0.73 C ATOM 21 O LYS B 2 -1.255 -15.967 -2.483 1.00 0.78 O ATOM 22 CB LYS B 2 -1.345 -18.897 -1.346 1.00 1.02 C ATOM 23 CG LYS B 2 -1.880 -18.946 0.078 1.00 0.99 C ATOM 24 CD LYS B 2 -2.801 -20.138 0.281 1.00 1.16 C ATOM 25 CE LYS B 2 -3.201 -20.296 1.739 1.00 1.31 C ATOM 26 NZ LYS B 2 -4.140 -19.228 2.182 1.00 1.42 N ATOM 0 H LYS B 2 0.556 -18.766 0.223 1.00 1.15 H new ATOM 0 HA LYS B 2 0.257 -18.076 -2.522 1.00 0.98 H new ATOM 0 HB2 LYS B 2 -2.158 -18.628 -2.020 1.00 1.02 H new ATOM 0 HB3 LYS B 2 -1.010 -19.894 -1.632 1.00 1.02 H new ATOM 0 HG2 LYS B 2 -1.048 -19.003 0.780 1.00 0.99 H new ATOM 0 HG3 LYS B 2 -2.420 -18.025 0.298 1.00 0.99 H new ATOM 0 HD2 LYS B 2 -3.695 -20.016 -0.331 1.00 1.16 H new ATOM 0 HD3 LYS B 2 -2.303 -21.045 -0.060 1.00 1.16 H new ATOM 0 HE2 LYS B 2 -3.668 -21.271 1.883 1.00 1.31 H new ATOM 0 HE3 LYS B 2 -2.308 -20.275 2.364 1.00 1.31 H new ATOM 0 HZ1 LYS B 2 -4.386 -19.375 3.182 1.00 1.42 H new ATOM 0 HZ2 LYS B 2 -3.687 -18.299 2.070 1.00 1.42 H new ATOM 0 HZ3 LYS B 2 -5.004 -19.264 1.604 1.00 1.42 H new ATOM 40 N MET B 3 -0.528 -15.820 -0.360 1.00 0.67 N ATOM 41 CA MET B 3 -0.972 -14.432 -0.178 1.00 0.61 C ATOM 42 C MET B 3 0.019 -13.418 -0.772 1.00 0.48 C ATOM 43 O MET B 3 -0.031 -12.230 -0.446 1.00 0.49 O ATOM 44 CB MET B 3 -1.158 -14.135 1.310 1.00 0.92 C ATOM 45 CG MET B 3 0.112 -14.328 2.120 1.00 1.10 C ATOM 46 SD MET B 3 0.015 -13.588 3.761 1.00 1.58 S ATOM 47 CE MET B 3 -1.341 -14.513 4.476 1.00 1.92 C ATOM 0 H MET B 3 -0.075 -16.226 0.459 1.00 0.67 H new ATOM 0 HA MET B 3 -1.918 -14.327 -0.709 1.00 0.61 H new ATOM 0 HB2 MET B 3 -1.505 -13.109 1.429 1.00 0.92 H new ATOM 0 HB3 MET B 3 -1.938 -14.783 1.709 1.00 0.92 H new ATOM 0 HG2 MET B 3 0.316 -15.394 2.219 1.00 1.10 H new ATOM 0 HG3 MET B 3 0.952 -13.892 1.579 1.00 1.10 H new ATOM 0 HE1 MET B 3 -1.429 -14.270 5.535 1.00 1.92 H new ATOM 0 HE2 MET B 3 -2.268 -14.253 3.966 1.00 1.92 H new ATOM 0 HE3 MET B 3 -1.152 -15.581 4.363 1.00 1.92 H new ATOM 57 N THR B 4 0.913 -13.891 -1.640 1.00 0.56 N ATOM 58 CA THR B 4 1.921 -13.032 -2.279 1.00 0.66 C ATOM 59 C THR B 4 1.288 -11.848 -3.025 1.00 0.60 C ATOM 60 O THR B 4 1.795 -10.728 -2.972 1.00 0.62 O ATOM 61 CB THR B 4 2.820 -13.836 -3.251 1.00 0.94 C ATOM 62 OG1 THR B 4 3.709 -12.957 -3.948 1.00 1.13 O ATOM 63 CG2 THR B 4 1.988 -14.626 -4.254 1.00 1.01 C ATOM 0 H THR B 4 0.963 -14.870 -1.921 1.00 0.56 H new ATOM 0 HA THR B 4 2.537 -12.636 -1.471 1.00 0.66 H new ATOM 0 HB THR B 4 3.400 -14.542 -2.657 1.00 0.94 H new ATOM 0 HG1 THR B 4 4.272 -13.478 -4.558 1.00 1.13 H new ATOM 0 HG21 THR B 4 2.650 -15.179 -4.921 1.00 1.01 H new ATOM 0 HG22 THR B 4 1.343 -15.325 -3.721 1.00 1.01 H new ATOM 0 HG23 THR B 4 1.375 -13.940 -4.838 1.00 1.01 H new ATOM 71 N LEU B 5 0.171 -12.093 -3.702 1.00 0.65 N ATOM 72 CA LEU B 5 -0.526 -11.035 -4.435 1.00 0.78 C ATOM 73 C LEU B 5 -1.108 -9.995 -3.472 1.00 0.68 C ATOM 74 O LEU B 5 -1.023 -8.789 -3.710 1.00 0.75 O ATOM 75 CB LEU B 5 -1.645 -11.634 -5.290 1.00 0.98 C ATOM 76 CG LEU B 5 -1.194 -12.664 -6.329 1.00 1.16 C ATOM 77 CD1 LEU B 5 -2.394 -13.251 -7.054 1.00 1.36 C ATOM 78 CD2 LEU B 5 -0.228 -12.035 -7.322 1.00 1.37 C ATOM 0 H LEU B 5 -0.272 -13.010 -3.760 1.00 0.65 H new ATOM 0 HA LEU B 5 0.196 -10.540 -5.084 1.00 0.78 H new ATOM 0 HB2 LEU B 5 -2.373 -12.104 -4.629 1.00 0.98 H new ATOM 0 HB3 LEU B 5 -2.159 -10.823 -5.806 1.00 0.98 H new ATOM 0 HG LEU B 5 -0.677 -13.470 -5.809 1.00 1.16 H new ATOM 0 HD11 LEU B 5 -2.054 -13.981 -7.789 1.00 1.36 H new ATOM 0 HD12 LEU B 5 -3.051 -13.739 -6.334 1.00 1.36 H new ATOM 0 HD13 LEU B 5 -2.939 -12.454 -7.560 1.00 1.36 H new ATOM 0 HD21 LEU B 5 0.081 -12.783 -8.052 1.00 1.37 H new ATOM 0 HD22 LEU B 5 -0.720 -11.209 -7.835 1.00 1.37 H new ATOM 0 HD23 LEU B 5 0.648 -11.662 -6.791 1.00 1.37 H new ATOM 90 N CYS B 6 -1.699 -10.474 -2.384 1.00 0.60 N ATOM 91 CA CYS B 6 -2.299 -9.598 -1.386 1.00 0.66 C ATOM 92 C CYS B 6 -1.268 -8.738 -0.677 1.00 0.52 C ATOM 93 O CYS B 6 -1.429 -7.532 -0.615 1.00 0.59 O ATOM 94 CB CYS B 6 -3.007 -10.398 -0.335 1.00 0.76 C ATOM 95 SG CYS B 6 -4.144 -11.651 -0.972 1.00 0.94 S ATOM 0 H CYS B 6 -1.775 -11.468 -2.170 1.00 0.60 H new ATOM 0 HA CYS B 6 -2.994 -8.959 -1.930 1.00 0.66 H new ATOM 0 HB2 CYS B 6 -2.262 -10.889 0.291 1.00 0.76 H new ATOM 0 HB3 CYS B 6 -3.564 -9.716 0.307 1.00 0.76 H new ATOM 0 HG CYS B 6 -4.696 -12.281 0.022 1.00 0.94 H new ATOM 101 N ILE B 7 -0.211 -9.355 -0.133 1.00 0.41 N ATOM 102 CA ILE B 7 0.827 -8.586 0.560 1.00 0.40 C ATOM 103 C ILE B 7 1.404 -7.568 -0.400 1.00 0.32 C ATOM 104 O ILE B 7 1.655 -6.428 -0.021 1.00 0.34 O ATOM 105 CB ILE B 7 1.941 -9.485 1.163 1.00 0.51 C ATOM 106 CG1 ILE B 7 2.978 -8.639 1.908 1.00 0.67 C ATOM 107 CG2 ILE B 7 2.619 -10.324 0.091 1.00 0.53 C ATOM 108 CD1 ILE B 7 2.424 -7.919 3.120 1.00 0.86 C ATOM 0 H ILE B 7 -0.054 -10.363 -0.158 1.00 0.41 H new ATOM 0 HA ILE B 7 0.367 -8.078 1.408 1.00 0.40 H new ATOM 0 HB ILE B 7 1.466 -10.163 1.873 1.00 0.51 H new ATOM 0 HG12 ILE B 7 3.799 -9.283 2.223 1.00 0.67 H new ATOM 0 HG13 ILE B 7 3.395 -7.904 1.220 1.00 0.67 H new ATOM 0 HG21 ILE B 7 3.393 -10.941 0.547 1.00 0.53 H new ATOM 0 HG22 ILE B 7 1.881 -10.965 -0.390 1.00 0.53 H new ATOM 0 HG23 ILE B 7 3.070 -9.668 -0.653 1.00 0.53 H new ATOM 0 HD11 ILE B 7 3.217 -7.341 3.594 1.00 0.86 H new ATOM 0 HD12 ILE B 7 1.623 -7.248 2.810 1.00 0.86 H new ATOM 0 HD13 ILE B 7 2.033 -8.648 3.829 1.00 0.86 H new ATOM 120 N SER B 8 1.521 -7.964 -1.663 1.00 0.35 N ATOM 121 CA SER B 8 1.979 -7.062 -2.704 1.00 0.48 C ATOM 122 C SER B 8 1.008 -5.887 -2.805 1.00 0.53 C ATOM 123 O SER B 8 1.395 -4.769 -3.129 1.00 0.60 O ATOM 124 CB SER B 8 2.077 -7.787 -4.050 1.00 0.67 C ATOM 125 OG SER B 8 2.517 -6.915 -5.076 1.00 0.89 O ATOM 0 H SER B 8 1.304 -8.906 -1.987 1.00 0.35 H new ATOM 0 HA SER B 8 2.974 -6.697 -2.449 1.00 0.48 H new ATOM 0 HB2 SER B 8 2.767 -8.627 -3.963 1.00 0.67 H new ATOM 0 HB3 SER B 8 1.104 -8.200 -4.314 1.00 0.67 H new ATOM 0 HG SER B 8 2.571 -7.406 -5.922 1.00 0.89 H new ATOM 131 N VAL B 9 -0.265 -6.127 -2.491 1.00 0.57 N ATOM 132 CA VAL B 9 -1.245 -5.068 -2.534 1.00 0.73 C ATOM 133 C VAL B 9 -1.299 -4.290 -1.226 1.00 0.70 C ATOM 134 O VAL B 9 -1.521 -3.084 -1.230 1.00 0.78 O ATOM 135 CB VAL B 9 -2.622 -5.642 -2.916 1.00 0.92 C ATOM 136 CG1 VAL B 9 -3.752 -4.910 -2.226 1.00 1.10 C ATOM 137 CG2 VAL B 9 -2.808 -5.616 -4.424 1.00 1.13 C ATOM 0 H VAL B 9 -0.628 -7.037 -2.209 1.00 0.57 H new ATOM 0 HA VAL B 9 -0.945 -4.355 -3.301 1.00 0.73 H new ATOM 0 HB VAL B 9 -2.651 -6.677 -2.575 1.00 0.92 H new ATOM 0 HG11 VAL B 9 -4.705 -5.348 -2.524 1.00 1.10 H new ATOM 0 HG12 VAL B 9 -3.635 -4.996 -1.146 1.00 1.10 H new ATOM 0 HG13 VAL B 9 -3.731 -3.858 -2.510 1.00 1.10 H new ATOM 0 HG21 VAL B 9 -3.786 -6.025 -4.677 1.00 1.13 H new ATOM 0 HG22 VAL B 9 -2.741 -4.588 -4.781 1.00 1.13 H new ATOM 0 HG23 VAL B 9 -2.030 -6.216 -4.897 1.00 1.13 H new ATOM 147 N LEU B 10 -1.041 -4.963 -0.115 1.00 0.62 N ATOM 148 CA LEU B 10 -1.024 -4.290 1.178 1.00 0.69 C ATOM 149 C LEU B 10 0.120 -3.308 1.165 1.00 0.58 C ATOM 150 O LEU B 10 0.047 -2.205 1.714 1.00 0.66 O ATOM 151 CB LEU B 10 -0.832 -5.284 2.321 1.00 0.74 C ATOM 152 CG LEU B 10 -1.634 -6.570 2.189 1.00 0.80 C ATOM 153 CD1 LEU B 10 -1.326 -7.514 3.340 1.00 0.91 C ATOM 154 CD2 LEU B 10 -3.126 -6.274 2.125 1.00 1.02 C ATOM 0 H LEU B 10 -0.842 -5.963 -0.080 1.00 0.62 H new ATOM 0 HA LEU B 10 -1.977 -3.786 1.339 1.00 0.69 H new ATOM 0 HB2 LEU B 10 0.226 -5.537 2.390 1.00 0.74 H new ATOM 0 HB3 LEU B 10 -1.104 -4.797 3.257 1.00 0.74 H new ATOM 0 HG LEU B 10 -1.343 -7.056 1.258 1.00 0.80 H new ATOM 0 HD11 LEU B 10 -1.909 -8.428 3.227 1.00 0.91 H new ATOM 0 HD12 LEU B 10 -0.264 -7.759 3.336 1.00 0.91 H new ATOM 0 HD13 LEU B 10 -1.584 -7.033 4.284 1.00 0.91 H new ATOM 0 HD21 LEU B 10 -3.679 -7.209 2.031 1.00 1.02 H new ATOM 0 HD22 LEU B 10 -3.434 -5.760 3.036 1.00 1.02 H new ATOM 0 HD23 LEU B 10 -3.335 -5.641 1.263 1.00 1.02 H new ATOM 166 N LEU B 11 1.173 -3.709 0.471 1.00 0.42 N ATOM 167 CA LEU B 11 2.327 -2.850 0.335 1.00 0.37 C ATOM 168 C LEU B 11 2.112 -1.860 -0.783 1.00 0.41 C ATOM 169 O LEU B 11 2.542 -0.729 -0.673 1.00 0.45 O ATOM 170 CB LEU B 11 3.631 -3.607 0.152 1.00 0.40 C ATOM 171 CG LEU B 11 3.699 -4.608 -1.002 1.00 0.45 C ATOM 172 CD1 LEU B 11 4.161 -3.928 -2.284 1.00 0.59 C ATOM 173 CD2 LEU B 11 4.638 -5.753 -0.649 1.00 0.60 C ATOM 0 H LEU B 11 1.248 -4.611 0.001 1.00 0.42 H new ATOM 0 HA LEU B 11 2.428 -2.313 1.278 1.00 0.37 H new ATOM 0 HB2 LEU B 11 4.429 -2.878 0.015 1.00 0.40 H new ATOM 0 HB3 LEU B 11 3.844 -4.142 1.077 1.00 0.40 H new ATOM 0 HG LEU B 11 2.698 -5.007 -1.167 1.00 0.45 H new ATOM 0 HD11 LEU B 11 4.201 -4.660 -3.090 1.00 0.59 H new ATOM 0 HD12 LEU B 11 3.461 -3.136 -2.548 1.00 0.59 H new ATOM 0 HD13 LEU B 11 5.152 -3.500 -2.132 1.00 0.59 H new ATOM 0 HD21 LEU B 11 4.678 -6.459 -1.478 1.00 0.60 H new ATOM 0 HD22 LEU B 11 5.636 -5.359 -0.459 1.00 0.60 H new ATOM 0 HD23 LEU B 11 4.273 -6.261 0.243 1.00 0.60 H new ATOM 185 N ALA B 12 1.415 -2.261 -1.850 1.00 0.50 N ATOM 186 CA ALA B 12 1.139 -1.318 -2.922 1.00 0.65 C ATOM 187 C ALA B 12 0.346 -0.171 -2.332 1.00 0.70 C ATOM 188 O ALA B 12 0.599 0.992 -2.632 1.00 0.75 O ATOM 189 CB ALA B 12 0.388 -1.975 -4.070 1.00 0.81 C ATOM 0 H ALA B 12 1.045 -3.201 -1.988 1.00 0.50 H new ATOM 0 HA ALA B 12 2.076 -0.953 -3.343 1.00 0.65 H new ATOM 0 HB1 ALA B 12 0.200 -1.238 -4.851 1.00 0.81 H new ATOM 0 HB2 ALA B 12 0.986 -2.791 -4.477 1.00 0.81 H new ATOM 0 HB3 ALA B 12 -0.561 -2.368 -3.706 1.00 0.81 H new ATOM 195 N LEU B 13 -0.570 -0.511 -1.425 1.00 0.73 N ATOM 196 CA LEU B 13 -1.347 0.500 -0.730 1.00 0.85 C ATOM 197 C LEU B 13 -0.427 1.309 0.184 1.00 0.75 C ATOM 198 O LEU B 13 -0.430 2.543 0.160 1.00 0.79 O ATOM 199 CB LEU B 13 -2.451 -0.163 0.082 1.00 0.97 C ATOM 200 CG LEU B 13 -3.486 -0.918 -0.744 1.00 1.10 C ATOM 201 CD1 LEU B 13 -4.231 -1.906 0.130 1.00 1.19 C ATOM 202 CD2 LEU B 13 -4.452 0.052 -1.406 1.00 1.32 C ATOM 0 H LEU B 13 -0.787 -1.472 -1.160 1.00 0.73 H new ATOM 0 HA LEU B 13 -1.805 1.171 -1.457 1.00 0.85 H new ATOM 0 HB2 LEU B 13 -1.996 -0.856 0.790 1.00 0.97 H new ATOM 0 HB3 LEU B 13 -2.961 0.602 0.667 1.00 0.97 H new ATOM 0 HG LEU B 13 -2.971 -1.471 -1.530 1.00 1.10 H new ATOM 0 HD11 LEU B 13 -4.968 -2.440 -0.471 1.00 1.19 H new ATOM 0 HD12 LEU B 13 -3.525 -2.619 0.556 1.00 1.19 H new ATOM 0 HD13 LEU B 13 -4.737 -1.371 0.934 1.00 1.19 H new ATOM 0 HD21 LEU B 13 -5.183 -0.505 -1.991 1.00 1.32 H new ATOM 0 HD22 LEU B 13 -4.966 0.633 -0.640 1.00 1.32 H new ATOM 0 HD23 LEU B 13 -3.900 0.725 -2.062 1.00 1.32 H new ATOM 214 N THR B 14 0.383 0.597 0.972 1.00 0.67 N ATOM 215 CA THR B 14 1.327 1.216 1.876 1.00 0.65 C ATOM 216 C THR B 14 2.301 2.134 1.133 1.00 0.56 C ATOM 217 O THR B 14 2.429 3.310 1.464 1.00 0.61 O ATOM 218 CB THR B 14 2.117 0.145 2.632 1.00 0.65 C ATOM 219 OG1 THR B 14 1.235 -0.679 3.404 1.00 0.76 O ATOM 220 CG2 THR B 14 3.123 0.795 3.537 1.00 0.78 C ATOM 0 H THR B 14 0.395 -0.423 0.994 1.00 0.67 H new ATOM 0 HA THR B 14 0.756 1.820 2.581 1.00 0.65 H new ATOM 0 HB THR B 14 2.635 -0.481 1.905 1.00 0.65 H new ATOM 0 HG1 THR B 14 0.566 -1.084 2.814 1.00 0.76 H new ATOM 0 HG21 THR B 14 3.681 0.027 4.072 1.00 0.78 H new ATOM 0 HG22 THR B 14 3.811 1.397 2.943 1.00 0.78 H new ATOM 0 HG23 THR B 14 2.608 1.434 4.254 1.00 0.78 H new ATOM 228 N VAL B 15 2.983 1.620 0.114 1.00 0.48 N ATOM 229 CA VAL B 15 3.890 2.440 -0.631 1.00 0.50 C ATOM 230 C VAL B 15 3.158 3.620 -1.256 1.00 0.56 C ATOM 231 O VAL B 15 3.620 4.757 -1.171 1.00 0.58 O ATOM 232 CB VAL B 15 4.584 1.658 -1.729 1.00 0.57 C ATOM 233 CG1 VAL B 15 5.422 2.618 -2.507 1.00 0.68 C ATOM 234 CG2 VAL B 15 5.425 0.533 -1.150 1.00 0.60 C ATOM 0 H VAL B 15 2.917 0.652 -0.200 1.00 0.48 H new ATOM 0 HA VAL B 15 4.641 2.799 0.072 1.00 0.50 H new ATOM 0 HB VAL B 15 3.848 1.190 -2.383 1.00 0.57 H new ATOM 0 HG11 VAL B 15 5.937 2.086 -3.307 1.00 0.68 H new ATOM 0 HG12 VAL B 15 4.785 3.392 -2.936 1.00 0.68 H new ATOM 0 HG13 VAL B 15 6.157 3.078 -1.846 1.00 0.68 H new ATOM 0 HG21 VAL B 15 5.911 -0.011 -1.959 1.00 0.60 H new ATOM 0 HG22 VAL B 15 6.183 0.950 -0.486 1.00 0.60 H new ATOM 0 HG23 VAL B 15 4.785 -0.148 -0.588 1.00 0.60 H new ATOM 244 N PHE B 16 2.008 3.350 -1.868 1.00 0.63 N ATOM 245 CA PHE B 16 1.213 4.417 -2.482 1.00 0.75 C ATOM 246 C PHE B 16 0.915 5.524 -1.479 1.00 0.74 C ATOM 247 O PHE B 16 0.940 6.704 -1.821 1.00 0.78 O ATOM 248 CB PHE B 16 -0.094 3.878 -3.066 1.00 0.89 C ATOM 249 CG PHE B 16 -0.063 3.686 -4.558 1.00 1.05 C ATOM 250 CD1 PHE B 16 1.086 3.247 -5.194 1.00 1.39 C ATOM 251 CD2 PHE B 16 -1.189 3.946 -5.320 1.00 1.31 C ATOM 252 CE1 PHE B 16 1.111 3.074 -6.565 1.00 1.90 C ATOM 253 CE2 PHE B 16 -1.169 3.775 -6.691 1.00 1.78 C ATOM 254 CZ PHE B 16 -0.018 3.337 -7.314 1.00 2.05 C ATOM 0 H PHE B 16 1.607 2.416 -1.953 1.00 0.63 H new ATOM 0 HA PHE B 16 1.807 4.831 -3.296 1.00 0.75 H new ATOM 0 HB2 PHE B 16 -0.326 2.924 -2.592 1.00 0.89 H new ATOM 0 HB3 PHE B 16 -0.903 4.564 -2.815 1.00 0.89 H new ATOM 0 HD1 PHE B 16 1.972 3.038 -4.613 1.00 1.39 H new ATOM 0 HD2 PHE B 16 -2.093 4.286 -4.838 1.00 1.31 H new ATOM 0 HE1 PHE B 16 2.014 2.733 -7.050 1.00 1.90 H new ATOM 0 HE2 PHE B 16 -2.053 3.984 -7.275 1.00 1.78 H new ATOM 0 HZ PHE B 16 -0.001 3.200 -8.385 1.00 2.05 H new ATOM 264 N LEU B 17 0.670 5.164 -0.232 1.00 0.73 N ATOM 265 CA LEU B 17 0.418 6.180 0.763 1.00 0.79 C ATOM 266 C LEU B 17 1.736 6.802 1.242 1.00 0.69 C ATOM 267 O LEU B 17 1.755 7.960 1.652 1.00 0.73 O ATOM 268 CB LEU B 17 -0.450 5.658 1.926 1.00 0.91 C ATOM 269 CG LEU B 17 0.059 4.432 2.684 1.00 0.89 C ATOM 270 CD1 LEU B 17 1.114 4.823 3.706 1.00 0.88 C ATOM 271 CD2 LEU B 17 -1.097 3.712 3.360 1.00 1.04 C ATOM 0 H LEU B 17 0.641 4.202 0.106 1.00 0.73 H new ATOM 0 HA LEU B 17 -0.167 6.971 0.294 1.00 0.79 H new ATOM 0 HB2 LEU B 17 -0.577 6.469 2.643 1.00 0.91 H new ATOM 0 HB3 LEU B 17 -1.439 5.424 1.531 1.00 0.91 H new ATOM 0 HG LEU B 17 0.521 3.755 1.966 1.00 0.89 H new ATOM 0 HD11 LEU B 17 1.459 3.933 4.231 1.00 0.88 H new ATOM 0 HD12 LEU B 17 1.956 5.294 3.198 1.00 0.88 H new ATOM 0 HD13 LEU B 17 0.685 5.523 4.422 1.00 0.88 H new ATOM 0 HD21 LEU B 17 -0.720 2.841 3.896 1.00 1.04 H new ATOM 0 HD22 LEU B 17 -1.585 4.387 4.063 1.00 1.04 H new ATOM 0 HD23 LEU B 17 -1.816 3.391 2.606 1.00 1.04 H new ATOM 283 N LEU B 18 2.859 6.068 1.141 1.00 0.62 N ATOM 284 CA LEU B 18 4.122 6.594 1.532 1.00 0.60 C ATOM 285 C LEU B 18 4.504 7.704 0.573 1.00 0.56 C ATOM 286 O LEU B 18 4.869 8.814 0.976 1.00 0.59 O ATOM 287 CB LEU B 18 5.095 5.418 1.517 1.00 0.60 C ATOM 288 CG LEU B 18 6.177 5.399 0.446 1.00 0.62 C ATOM 289 CD1 LEU B 18 7.194 6.493 0.690 1.00 0.71 C ATOM 290 CD2 LEU B 18 6.863 4.043 0.408 1.00 0.68 C ATOM 0 H LEU B 18 2.888 5.111 0.788 1.00 0.62 H new ATOM 0 HA LEU B 18 4.120 7.037 2.528 1.00 0.60 H new ATOM 0 HB2 LEU B 18 5.587 5.379 2.489 1.00 0.60 H new ATOM 0 HB3 LEU B 18 4.511 4.503 1.418 1.00 0.60 H new ATOM 0 HG LEU B 18 5.703 5.579 -0.519 1.00 0.62 H new ATOM 0 HD11 LEU B 18 7.957 6.460 -0.087 1.00 0.71 H new ATOM 0 HD12 LEU B 18 6.697 7.463 0.670 1.00 0.71 H new ATOM 0 HD13 LEU B 18 7.661 6.345 1.664 1.00 0.71 H new ATOM 0 HD21 LEU B 18 7.634 4.047 -0.363 1.00 0.68 H new ATOM 0 HD22 LEU B 18 7.320 3.839 1.377 1.00 0.68 H new ATOM 0 HD23 LEU B 18 6.128 3.270 0.183 1.00 0.68 H new ATOM 302 N LEU B 19 4.401 7.387 -0.704 1.00 0.57 N ATOM 303 CA LEU B 19 4.722 8.347 -1.742 1.00 0.62 C ATOM 304 C LEU B 19 3.718 9.487 -1.751 1.00 0.64 C ATOM 305 O LEU B 19 4.104 10.645 -1.792 1.00 0.65 O ATOM 306 CB LEU B 19 4.837 7.666 -3.111 1.00 0.71 C ATOM 307 CG LEU B 19 3.725 6.679 -3.473 1.00 0.75 C ATOM 308 CD1 LEU B 19 2.556 7.377 -4.142 1.00 0.86 C ATOM 309 CD2 LEU B 19 4.261 5.586 -4.367 1.00 0.84 C ATOM 0 H LEU B 19 4.099 6.475 -1.046 1.00 0.57 H new ATOM 0 HA LEU B 19 5.699 8.777 -1.521 1.00 0.62 H new ATOM 0 HB2 LEU B 19 4.869 8.441 -3.877 1.00 0.71 H new ATOM 0 HB3 LEU B 19 5.790 7.138 -3.151 1.00 0.71 H new ATOM 0 HG LEU B 19 3.363 6.235 -2.546 1.00 0.75 H new ATOM 0 HD11 LEU B 19 1.786 6.645 -4.385 1.00 0.86 H new ATOM 0 HD12 LEU B 19 2.144 8.126 -3.466 1.00 0.86 H new ATOM 0 HD13 LEU B 19 2.897 7.862 -5.057 1.00 0.86 H new ATOM 0 HD21 LEU B 19 3.458 4.892 -4.615 1.00 0.84 H new ATOM 0 HD22 LEU B 19 4.656 6.026 -5.283 1.00 0.84 H new ATOM 0 HD23 LEU B 19 5.056 5.050 -3.849 1.00 0.84 H new ATOM 321 N ILE B 20 2.435 9.168 -1.672 1.00 0.69 N ATOM 322 CA ILE B 20 1.409 10.204 -1.636 1.00 0.78 C ATOM 323 C ILE B 20 1.620 11.110 -0.415 1.00 0.76 C ATOM 324 O ILE B 20 1.213 12.270 -0.408 1.00 0.85 O ATOM 325 CB ILE B 20 -0.027 9.616 -1.634 1.00 0.89 C ATOM 326 CG1 ILE B 20 -0.980 10.597 -2.306 1.00 1.05 C ATOM 327 CG2 ILE B 20 -0.508 9.301 -0.224 1.00 0.91 C ATOM 328 CD1 ILE B 20 -0.511 11.015 -3.679 1.00 1.12 C ATOM 0 H ILE B 20 2.080 8.213 -1.632 1.00 0.69 H new ATOM 0 HA ILE B 20 1.509 10.793 -2.548 1.00 0.78 H new ATOM 0 HB ILE B 20 -0.009 8.679 -2.190 1.00 0.89 H new ATOM 0 HG12 ILE B 20 -1.967 10.142 -2.386 1.00 1.05 H new ATOM 0 HG13 ILE B 20 -1.087 11.481 -1.678 1.00 1.05 H new ATOM 0 HG21 ILE B 20 -1.517 8.891 -0.267 1.00 0.91 H new ATOM 0 HG22 ILE B 20 0.160 8.572 0.234 1.00 0.91 H new ATOM 0 HG23 ILE B 20 -0.512 10.214 0.372 1.00 0.91 H new ATOM 0 HD11 ILE B 20 -1.227 11.714 -4.111 1.00 1.12 H new ATOM 0 HD12 ILE B 20 0.463 11.497 -3.600 1.00 1.12 H new ATOM 0 HD13 ILE B 20 -0.430 10.136 -4.319 1.00 1.12 H new ATOM 340 N SER B 21 2.289 10.566 0.604 1.00 0.70 N ATOM 341 CA SER B 21 2.588 11.332 1.817 1.00 0.74 C ATOM 342 C SER B 21 3.753 12.280 1.594 1.00 0.69 C ATOM 343 O SER B 21 3.620 13.496 1.718 1.00 0.69 O ATOM 344 CB SER B 21 2.971 10.407 2.958 1.00 0.79 C ATOM 345 OG SER B 21 1.850 9.715 3.476 1.00 0.87 O ATOM 0 H SER B 21 2.632 9.605 0.615 1.00 0.70 H new ATOM 0 HA SER B 21 1.687 11.893 2.063 1.00 0.74 H new ATOM 0 HB2 SER B 21 3.712 9.688 2.609 1.00 0.79 H new ATOM 0 HB3 SER B 21 3.439 10.987 3.754 1.00 0.79 H new ATOM 0 HG SER B 21 1.466 9.145 2.777 1.00 0.87 H new ATOM 351 N LYS B 22 4.907 11.697 1.280 1.00 0.70 N ATOM 352 CA LYS B 22 6.116 12.455 1.051 1.00 0.71 C ATOM 353 C LYS B 22 5.955 13.397 -0.134 1.00 0.63 C ATOM 354 O LYS B 22 6.380 14.550 -0.092 1.00 0.66 O ATOM 355 CB LYS B 22 7.265 11.483 0.805 1.00 0.81 C ATOM 356 CG LYS B 22 8.471 11.732 1.692 1.00 0.94 C ATOM 357 CD LYS B 22 8.123 11.498 3.152 1.00 1.04 C ATOM 358 CE LYS B 22 9.311 11.757 4.064 1.00 1.22 C ATOM 359 NZ LYS B 22 8.975 11.517 5.495 1.00 1.39 N ATOM 0 H LYS B 22 5.022 10.688 1.179 1.00 0.70 H new ATOM 0 HA LYS B 22 6.328 13.065 1.929 1.00 0.71 H new ATOM 0 HB2 LYS B 22 6.910 10.465 0.966 1.00 0.81 H new ATOM 0 HB3 LYS B 22 7.571 11.552 -0.239 1.00 0.81 H new ATOM 0 HG2 LYS B 22 9.287 11.072 1.398 1.00 0.94 H new ATOM 0 HG3 LYS B 22 8.823 12.755 1.557 1.00 0.94 H new ATOM 0 HD2 LYS B 22 7.297 12.149 3.438 1.00 1.04 H new ATOM 0 HD3 LYS B 22 7.780 10.472 3.284 1.00 1.04 H new ATOM 0 HE2 LYS B 22 10.140 11.112 3.773 1.00 1.22 H new ATOM 0 HE3 LYS B 22 9.648 12.786 3.938 1.00 1.22 H new ATOM 0 HZ1 LYS B 22 9.811 11.705 6.084 1.00 1.39 H new ATOM 0 HZ2 LYS B 22 8.201 12.150 5.781 1.00 1.39 H new ATOM 0 HZ3 LYS B 22 8.678 10.528 5.621 1.00 1.39 H new ATOM 373 N ILE B 23 5.337 12.897 -1.194 1.00 0.57 N ATOM 374 CA ILE B 23 5.123 13.697 -2.396 1.00 0.55 C ATOM 375 C ILE B 23 3.740 14.363 -2.395 1.00 0.45 C ATOM 376 O ILE B 23 3.033 14.368 -3.404 1.00 0.53 O ATOM 377 CB ILE B 23 5.285 12.825 -3.650 1.00 0.64 C ATOM 378 CG1 ILE B 23 6.321 11.739 -3.369 1.00 0.75 C ATOM 379 CG2 ILE B 23 5.704 13.676 -4.844 1.00 0.76 C ATOM 380 CD1 ILE B 23 6.468 10.733 -4.477 1.00 0.86 C ATOM 0 H ILE B 23 4.975 11.945 -1.249 1.00 0.57 H new ATOM 0 HA ILE B 23 5.874 14.487 -2.405 1.00 0.55 H new ATOM 0 HB ILE B 23 4.331 12.358 -3.895 1.00 0.64 H new ATOM 0 HG12 ILE B 23 7.287 12.211 -3.190 1.00 0.75 H new ATOM 0 HG13 ILE B 23 6.046 11.217 -2.452 1.00 0.75 H new ATOM 0 HG21 ILE B 23 5.814 13.041 -5.723 1.00 0.76 H new ATOM 0 HG22 ILE B 23 4.944 14.433 -5.036 1.00 0.76 H new ATOM 0 HG23 ILE B 23 6.655 14.163 -4.628 1.00 0.76 H new ATOM 0 HD11 ILE B 23 7.222 9.996 -4.201 1.00 0.86 H new ATOM 0 HD12 ILE B 23 5.514 10.232 -4.643 1.00 0.86 H new ATOM 0 HD13 ILE B 23 6.775 11.241 -5.391 1.00 0.86 H new ATOM 392 N VAL B 24 3.362 14.931 -1.253 1.00 0.41 N ATOM 393 CA VAL B 24 2.073 15.604 -1.123 1.00 0.41 C ATOM 394 C VAL B 24 2.043 16.903 -1.941 1.00 0.40 C ATOM 395 O VAL B 24 2.931 17.751 -1.823 1.00 0.46 O ATOM 396 CB VAL B 24 1.738 15.897 0.364 1.00 0.55 C ATOM 397 CG1 VAL B 24 2.827 16.732 1.023 1.00 0.62 C ATOM 398 CG2 VAL B 24 0.384 16.581 0.497 1.00 0.70 C ATOM 0 H VAL B 24 3.929 14.939 -0.405 1.00 0.41 H new ATOM 0 HA VAL B 24 1.313 14.930 -1.518 1.00 0.41 H new ATOM 0 HB VAL B 24 1.688 14.939 0.882 1.00 0.55 H new ATOM 0 HG11 VAL B 24 2.562 16.920 2.064 1.00 0.62 H new ATOM 0 HG12 VAL B 24 3.774 16.194 0.981 1.00 0.62 H new ATOM 0 HG13 VAL B 24 2.926 17.681 0.497 1.00 0.62 H new ATOM 0 HG21 VAL B 24 0.176 16.774 1.549 1.00 0.70 H new ATOM 0 HG22 VAL B 24 0.398 17.524 -0.049 1.00 0.70 H new ATOM 0 HG23 VAL B 24 -0.392 15.935 0.086 1.00 0.70 H new ATOM 408 N PRO B 25 1.024 17.069 -2.801 1.00 0.51 N ATOM 409 CA PRO B 25 0.891 18.260 -3.647 1.00 0.66 C ATOM 410 C PRO B 25 0.631 19.532 -2.834 1.00 0.75 C ATOM 411 O PRO B 25 -0.304 19.586 -2.029 1.00 0.89 O ATOM 412 CB PRO B 25 -0.320 17.944 -4.539 1.00 0.89 C ATOM 413 CG PRO B 25 -0.537 16.474 -4.408 1.00 0.88 C ATOM 414 CD PRO B 25 -0.064 16.109 -3.032 1.00 0.66 C ATOM 0 HA PRO B 25 1.807 18.458 -4.204 1.00 0.66 H new ATOM 0 HB2 PRO B 25 -1.200 18.501 -4.218 1.00 0.89 H new ATOM 0 HB3 PRO B 25 -0.128 18.222 -5.575 1.00 0.89 H new ATOM 0 HG2 PRO B 25 -1.589 16.221 -4.539 1.00 0.88 H new ATOM 0 HG3 PRO B 25 0.019 15.928 -5.170 1.00 0.88 H new ATOM 0 HD2 PRO B 25 -0.857 16.209 -2.291 1.00 0.66 H new ATOM 0 HD3 PRO B 25 0.288 15.078 -2.985 1.00 0.66 H new ATOM 422 N PRO B 26 1.452 20.583 -3.046 1.00 0.92 N ATOM 423 CA PRO B 26 1.311 21.871 -2.341 1.00 1.16 C ATOM 424 C PRO B 26 0.065 22.656 -2.779 1.00 1.35 C ATOM 425 O PRO B 26 0.132 23.849 -3.079 1.00 1.58 O ATOM 426 CB PRO B 26 2.585 22.626 -2.727 1.00 1.43 C ATOM 427 CG PRO B 26 2.997 22.041 -4.034 1.00 1.48 C ATOM 428 CD PRO B 26 2.578 20.595 -3.998 1.00 1.12 C ATOM 0 HA PRO B 26 1.187 21.732 -1.267 1.00 1.16 H new ATOM 0 HB2 PRO B 26 2.399 23.696 -2.815 1.00 1.43 H new ATOM 0 HB3 PRO B 26 3.363 22.498 -1.974 1.00 1.43 H new ATOM 0 HG2 PRO B 26 2.519 22.564 -4.862 1.00 1.48 H new ATOM 0 HG3 PRO B 26 4.074 22.131 -4.179 1.00 1.48 H new ATOM 0 HD2 PRO B 26 2.274 20.241 -4.983 1.00 1.12 H new ATOM 0 HD3 PRO B 26 3.391 19.950 -3.665 1.00 1.12 H new ATOM 436 N THR B 27 -1.065 21.966 -2.812 1.00 1.42 N ATOM 437 CA THR B 27 -2.349 22.544 -3.208 1.00 1.80 C ATOM 438 C THR B 27 -3.482 21.614 -2.783 1.00 2.13 C ATOM 439 O THR B 27 -4.450 22.044 -2.155 1.00 2.47 O ATOM 440 CB THR B 27 -2.437 22.770 -4.739 1.00 1.93 C ATOM 441 OG1 THR B 27 -1.403 23.662 -5.179 1.00 1.88 O ATOM 442 CG2 THR B 27 -3.792 23.340 -5.136 1.00 2.36 C ATOM 0 H THR B 27 -1.121 20.979 -2.563 1.00 1.42 H new ATOM 0 HA THR B 27 -2.438 23.512 -2.714 1.00 1.80 H new ATOM 0 HB THR B 27 -2.309 21.800 -5.219 1.00 1.93 H new ATOM 0 HG1 THR B 27 -0.999 24.102 -4.403 1.00 1.88 H new ATOM 0 HG21 THR B 27 -3.823 23.487 -6.216 1.00 2.36 H new ATOM 0 HG22 THR B 27 -4.579 22.646 -4.842 1.00 2.36 H new ATOM 0 HG23 THR B 27 -3.946 24.296 -4.635 1.00 2.36 H new ATOM 450 N SER B 28 -3.332 20.330 -3.127 1.00 2.15 N ATOM 451 CA SER B 28 -4.317 19.288 -2.793 1.00 2.61 C ATOM 452 C SER B 28 -5.687 19.566 -3.417 1.00 3.06 C ATOM 453 O SER B 28 -5.732 19.912 -4.619 1.00 3.11 O ATOM 454 CB SER B 28 -4.454 19.135 -1.273 1.00 2.76 C ATOM 455 OG SER B 28 -3.218 18.760 -0.681 1.00 2.49 O ATOM 456 OXT SER B 28 -6.704 19.425 -2.703 1.00 3.45 O ATOM 0 H SER B 28 -2.525 19.981 -3.645 1.00 2.15 H new ATOM 0 HA SER B 28 -3.944 18.354 -3.215 1.00 2.61 H new ATOM 0 HB2 SER B 28 -4.798 20.074 -0.840 1.00 2.76 H new ATOM 0 HB3 SER B 28 -5.211 18.384 -1.047 1.00 2.76 H new ATOM 0 HG SER B 28 -3.333 18.671 0.288 1.00 2.49 H new TER 462 SER B 28