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+ 161:sc= -1.99! (180deg=-3.44!) USER MOD Single : B 2 LYS NZ :NH3+ 129:sc= 1.07 (180deg=0.629) USER MOD Single : B 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 4 THR OG1 : rot 180:sc= 0 USER MOD Single : B 6 CYS SG : rot 180:sc= 0.0577 USER MOD Single : B 8 SER OG : rot 180:sc= 0 USER MOD Single : B 14 THR OG1 : rot 180:sc= 0 USER MOD Single : B 21 SER OG : rot 87:sc= 1.33 USER MOD Single : B 22 LYS NZ :NH3+ -118:sc= 3.47 (180deg=-0.785) USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD Single : B 28 SER OG : rot 54:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU B 1 3.254 -18.570 0.751 1.00 1.97 N ATOM 2 CA GLU B 1 2.829 -18.027 -0.573 1.00 1.55 C ATOM 3 C GLU B 1 1.333 -17.725 -0.604 1.00 0.99 C ATOM 4 O GLU B 1 0.775 -17.353 0.424 1.00 1.00 O ATOM 5 CB GLU B 1 3.247 -19.016 -1.683 1.00 1.73 C ATOM 6 CG GLU B 1 2.587 -20.393 -1.612 1.00 1.66 C ATOM 7 CD GLU B 1 2.861 -21.115 -0.312 1.00 1.97 C ATOM 8 OE1 GLU B 1 4.034 -21.419 -0.037 1.00 2.39 O ATOM 9 OE2 GLU B 1 1.901 -21.321 0.461 1.00 2.03 O ATOM 0 H1 GLU B 1 4.168 -19.056 0.650 1.00 1.97 H new ATOM 0 H2 GLU B 1 3.351 -17.789 1.431 1.00 1.97 H new ATOM 0 H3 GLU B 1 2.540 -19.243 1.096 1.00 1.97 H new ATOM 0 HA GLU B 1 3.330 -17.075 -0.748 1.00 1.55 H new ATOM 0 HB2 GLU B 1 3.016 -18.570 -2.650 1.00 1.73 H new ATOM 0 HB3 GLU B 1 4.328 -19.147 -1.642 1.00 1.73 H new ATOM 0 HG2 GLU B 1 1.510 -20.280 -1.738 1.00 1.66 H new ATOM 0 HG3 GLU B 1 2.943 -21.003 -2.442 1.00 1.66 H new ATOM 18 N LYS B 2 0.700 -17.903 -1.784 1.00 0.93 N ATOM 19 CA LYS B 2 -0.749 -17.659 -2.010 1.00 1.00 C ATOM 20 C LYS B 2 -1.141 -16.201 -1.773 1.00 0.88 C ATOM 21 O LYS B 2 -1.773 -15.564 -2.614 1.00 1.31 O ATOM 22 CB LYS B 2 -1.580 -18.562 -1.113 1.00 1.22 C ATOM 23 CG LYS B 2 -0.848 -19.831 -0.798 1.00 1.33 C ATOM 24 CD LYS B 2 -1.573 -21.058 -1.302 1.00 1.82 C ATOM 25 CE LYS B 2 -0.646 -22.257 -1.327 1.00 1.93 C ATOM 26 NZ LYS B 2 -0.220 -22.660 0.043 1.00 2.10 N ATOM 0 H LYS B 2 1.185 -18.225 -2.621 1.00 0.93 H new ATOM 0 HA LYS B 2 -0.949 -17.888 -3.057 1.00 1.00 H new ATOM 0 HB2 LYS B 2 -1.821 -18.038 -0.188 1.00 1.22 H new ATOM 0 HB3 LYS B 2 -2.525 -18.796 -1.603 1.00 1.22 H new ATOM 0 HG2 LYS B 2 0.147 -19.793 -1.242 1.00 1.33 H new ATOM 0 HG3 LYS B 2 -0.713 -19.910 0.281 1.00 1.33 H new ATOM 0 HD2 LYS B 2 -2.430 -21.268 -0.662 1.00 1.82 H new ATOM 0 HD3 LYS B 2 -1.961 -20.871 -2.303 1.00 1.82 H new ATOM 0 HE2 LYS B 2 -1.149 -23.094 -1.812 1.00 1.93 H new ATOM 0 HE3 LYS B 2 0.234 -22.023 -1.926 1.00 1.93 H new ATOM 0 HZ1 LYS B 2 -0.386 -23.678 0.173 1.00 2.10 H new ATOM 0 HZ2 LYS B 2 0.792 -22.456 0.166 1.00 2.10 H new ATOM 0 HZ3 LYS B 2 -0.769 -22.127 0.748 1.00 2.10 H new ATOM 40 N MET B 3 -0.751 -15.690 -0.624 1.00 0.50 N ATOM 41 CA MET B 3 -1.046 -14.306 -0.244 1.00 0.54 C ATOM 42 C MET B 3 0.013 -13.339 -0.783 1.00 0.45 C ATOM 43 O MET B 3 0.034 -12.162 -0.422 1.00 0.47 O ATOM 44 CB MET B 3 -1.135 -14.187 1.277 1.00 0.70 C ATOM 45 CG MET B 3 0.142 -14.591 1.993 1.00 0.74 C ATOM 46 SD MET B 3 0.091 -14.222 3.757 1.00 1.21 S ATOM 47 CE MET B 3 1.758 -14.650 4.251 1.00 1.43 C ATOM 0 H MET B 3 -0.223 -16.211 0.076 1.00 0.50 H new ATOM 0 HA MET B 3 -2.005 -14.035 -0.686 1.00 0.54 H new ATOM 0 HB2 MET B 3 -1.379 -13.157 1.539 1.00 0.70 H new ATOM 0 HB3 MET B 3 -1.955 -14.810 1.635 1.00 0.70 H new ATOM 0 HG2 MET B 3 0.311 -15.659 1.853 1.00 0.74 H new ATOM 0 HG3 MET B 3 0.988 -14.073 1.541 1.00 0.74 H new ATOM 0 HE1 MET B 3 1.877 -14.474 5.320 1.00 1.43 H new ATOM 0 HE2 MET B 3 1.943 -15.702 4.034 1.00 1.43 H new ATOM 0 HE3 MET B 3 2.470 -14.035 3.700 1.00 1.43 H new ATOM 57 N THR B 4 0.883 -13.852 -1.653 1.00 0.46 N ATOM 58 CA THR B 4 1.952 -13.052 -2.257 1.00 0.45 C ATOM 59 C THR B 4 1.395 -11.851 -3.028 1.00 0.39 C ATOM 60 O THR B 4 1.937 -10.750 -2.949 1.00 0.40 O ATOM 61 CB THR B 4 2.840 -13.904 -3.197 1.00 0.55 C ATOM 62 OG1 THR B 4 3.770 -13.069 -3.898 1.00 0.66 O ATOM 63 CG2 THR B 4 2.004 -14.688 -4.199 1.00 0.62 C ATOM 0 H THR B 4 0.869 -14.825 -1.958 1.00 0.46 H new ATOM 0 HA THR B 4 2.565 -12.684 -1.434 1.00 0.45 H new ATOM 0 HB THR B 4 3.385 -14.615 -2.575 1.00 0.55 H new ATOM 0 HG1 THR B 4 4.326 -13.621 -4.487 1.00 0.66 H new ATOM 0 HG21 THR B 4 2.661 -15.274 -4.842 1.00 0.62 H new ATOM 0 HG22 THR B 4 1.328 -15.356 -3.665 1.00 0.62 H new ATOM 0 HG23 THR B 4 1.423 -13.996 -4.809 1.00 0.62 H new ATOM 71 N LEU B 5 0.303 -12.062 -3.758 1.00 0.44 N ATOM 72 CA LEU B 5 -0.323 -10.984 -4.520 1.00 0.47 C ATOM 73 C LEU B 5 -0.958 -9.956 -3.580 1.00 0.42 C ATOM 74 O LEU B 5 -0.851 -8.747 -3.788 1.00 0.45 O ATOM 75 CB LEU B 5 -1.384 -11.544 -5.473 1.00 0.59 C ATOM 76 CG LEU B 5 -0.867 -12.547 -6.508 1.00 0.75 C ATOM 77 CD1 LEU B 5 -2.017 -13.098 -7.338 1.00 0.91 C ATOM 78 CD2 LEU B 5 0.170 -11.896 -7.411 1.00 0.90 C ATOM 0 H LEU B 5 -0.165 -12.965 -3.838 1.00 0.44 H new ATOM 0 HA LEU B 5 0.452 -10.491 -5.107 1.00 0.47 H new ATOM 0 HB2 LEU B 5 -2.163 -12.026 -4.881 1.00 0.59 H new ATOM 0 HB3 LEU B 5 -1.852 -10.712 -5.999 1.00 0.59 H new ATOM 0 HG LEU B 5 -0.395 -13.374 -5.977 1.00 0.75 H new ATOM 0 HD11 LEU B 5 -1.631 -13.809 -8.068 1.00 0.91 H new ATOM 0 HD12 LEU B 5 -2.730 -13.601 -6.684 1.00 0.91 H new ATOM 0 HD13 LEU B 5 -2.516 -12.280 -7.857 1.00 0.91 H new ATOM 0 HD21 LEU B 5 0.526 -12.624 -8.140 1.00 0.90 H new ATOM 0 HD22 LEU B 5 -0.280 -11.051 -7.932 1.00 0.90 H new ATOM 0 HD23 LEU B 5 1.008 -11.546 -6.809 1.00 0.90 H new ATOM 90 N CYS B 6 -1.619 -10.450 -2.539 1.00 0.42 N ATOM 91 CA CYS B 6 -2.274 -9.589 -1.563 1.00 0.44 C ATOM 92 C CYS B 6 -1.286 -8.725 -0.804 1.00 0.40 C ATOM 93 O CYS B 6 -1.463 -7.520 -0.733 1.00 0.41 O ATOM 94 CB CYS B 6 -3.013 -10.408 -0.549 1.00 0.51 C ATOM 95 SG CYS B 6 -4.074 -11.695 -1.243 1.00 0.64 S ATOM 0 H CYS B 6 -1.715 -11.448 -2.349 1.00 0.42 H new ATOM 0 HA CYS B 6 -2.954 -8.954 -2.131 1.00 0.44 H new ATOM 0 HB2 CYS B 6 -2.288 -10.875 0.118 1.00 0.51 H new ATOM 0 HB3 CYS B 6 -3.624 -9.742 0.060 1.00 0.51 H new ATOM 0 HG CYS B 6 -4.661 -12.340 -0.279 1.00 0.64 H new ATOM 101 N ILE B 7 -0.247 -9.337 -0.226 1.00 0.41 N ATOM 102 CA ILE B 7 0.752 -8.570 0.519 1.00 0.43 C ATOM 103 C ILE B 7 1.375 -7.544 -0.402 1.00 0.39 C ATOM 104 O ILE B 7 1.621 -6.410 0.002 1.00 0.41 O ATOM 105 CB ILE B 7 1.839 -9.462 1.179 1.00 0.50 C ATOM 106 CG1 ILE B 7 2.786 -8.605 2.026 1.00 0.62 C ATOM 107 CG2 ILE B 7 2.620 -10.248 0.135 1.00 0.51 C ATOM 108 CD1 ILE B 7 3.826 -9.406 2.785 1.00 0.75 C ATOM 0 H ILE B 7 -0.079 -10.342 -0.259 1.00 0.41 H new ATOM 0 HA ILE B 7 0.242 -8.070 1.343 1.00 0.43 H new ATOM 0 HB ILE B 7 1.337 -10.180 1.828 1.00 0.50 H new ATOM 0 HG12 ILE B 7 3.294 -7.892 1.377 1.00 0.62 H new ATOM 0 HG13 ILE B 7 2.198 -8.026 2.737 1.00 0.62 H new ATOM 0 HG21 ILE B 7 3.373 -10.862 0.630 1.00 0.51 H new ATOM 0 HG22 ILE B 7 1.938 -10.889 -0.423 1.00 0.51 H new ATOM 0 HG23 ILE B 7 3.110 -9.556 -0.550 1.00 0.51 H new ATOM 0 HD11 ILE B 7 4.458 -8.729 3.360 1.00 0.75 H new ATOM 0 HD12 ILE B 7 3.328 -10.101 3.461 1.00 0.75 H new ATOM 0 HD13 ILE B 7 4.441 -9.965 2.080 1.00 0.75 H new ATOM 120 N SER B 8 1.540 -7.922 -1.670 1.00 0.39 N ATOM 121 CA SER B 8 2.044 -7.002 -2.671 1.00 0.40 C ATOM 122 C SER B 8 1.075 -5.832 -2.797 1.00 0.37 C ATOM 123 O SER B 8 1.465 -4.718 -3.125 1.00 0.38 O ATOM 124 CB SER B 8 2.210 -7.691 -4.029 1.00 0.46 C ATOM 125 OG SER B 8 2.668 -6.779 -5.018 1.00 0.58 O ATOM 0 H SER B 8 1.331 -8.857 -2.020 1.00 0.39 H new ATOM 0 HA SER B 8 3.026 -6.647 -2.358 1.00 0.40 H new ATOM 0 HB2 SER B 8 2.917 -8.516 -3.937 1.00 0.46 H new ATOM 0 HB3 SER B 8 1.258 -8.120 -4.340 1.00 0.46 H new ATOM 0 HG SER B 8 2.766 -7.247 -5.874 1.00 0.58 H new ATOM 131 N VAL B 9 -0.203 -6.078 -2.508 1.00 0.36 N ATOM 132 CA VAL B 9 -1.187 -5.028 -2.575 1.00 0.37 C ATOM 133 C VAL B 9 -1.290 -4.272 -1.257 1.00 0.36 C ATOM 134 O VAL B 9 -1.518 -3.067 -1.251 1.00 0.37 O ATOM 135 CB VAL B 9 -2.544 -5.610 -3.013 1.00 0.45 C ATOM 136 CG1 VAL B 9 -3.704 -4.902 -2.349 1.00 0.52 C ATOM 137 CG2 VAL B 9 -2.679 -5.561 -4.526 1.00 0.62 C ATOM 0 H VAL B 9 -0.566 -6.989 -2.229 1.00 0.36 H new ATOM 0 HA VAL B 9 -0.870 -4.301 -3.323 1.00 0.37 H new ATOM 0 HB VAL B 9 -2.574 -6.651 -2.690 1.00 0.45 H new ATOM 0 HG11 VAL B 9 -4.641 -5.344 -2.686 1.00 0.52 H new ATOM 0 HG12 VAL B 9 -3.622 -5.006 -1.267 1.00 0.52 H new ATOM 0 HG13 VAL B 9 -3.685 -3.845 -2.615 1.00 0.52 H new ATOM 0 HG21 VAL B 9 -3.643 -5.976 -4.819 1.00 0.62 H new ATOM 0 HG22 VAL B 9 -2.611 -4.527 -4.864 1.00 0.62 H new ATOM 0 HG23 VAL B 9 -1.879 -6.145 -4.982 1.00 0.62 H new ATOM 147 N LEU B 10 -1.063 -4.960 -0.149 1.00 0.38 N ATOM 148 CA LEU B 10 -1.089 -4.309 1.157 1.00 0.40 C ATOM 149 C LEU B 10 0.039 -3.309 1.190 1.00 0.38 C ATOM 150 O LEU B 10 -0.066 -2.211 1.751 1.00 0.39 O ATOM 151 CB LEU B 10 -0.906 -5.318 2.289 1.00 0.47 C ATOM 152 CG LEU B 10 -1.682 -6.616 2.121 1.00 0.52 C ATOM 153 CD1 LEU B 10 -1.363 -7.579 3.256 1.00 0.60 C ATOM 154 CD2 LEU B 10 -3.180 -6.350 2.051 1.00 0.60 C ATOM 0 H LEU B 10 -0.860 -5.959 -0.124 1.00 0.38 H new ATOM 0 HA LEU B 10 -2.055 -3.825 1.301 1.00 0.40 H new ATOM 0 HB2 LEU B 10 0.154 -5.554 2.378 1.00 0.47 H new ATOM 0 HB3 LEU B 10 -1.208 -4.850 3.226 1.00 0.47 H new ATOM 0 HG LEU B 10 -1.376 -7.075 1.181 1.00 0.52 H new ATOM 0 HD11 LEU B 10 -1.927 -8.502 3.120 1.00 0.60 H new ATOM 0 HD12 LEU B 10 -0.296 -7.802 3.255 1.00 0.60 H new ATOM 0 HD13 LEU B 10 -1.637 -7.124 4.208 1.00 0.60 H new ATOM 0 HD21 LEU B 10 -3.712 -7.294 1.931 1.00 0.60 H new ATOM 0 HD22 LEU B 10 -3.507 -5.864 2.970 1.00 0.60 H new ATOM 0 HD23 LEU B 10 -3.395 -5.702 1.202 1.00 0.60 H new ATOM 166 N LEU B 11 1.116 -3.689 0.521 1.00 0.37 N ATOM 167 CA LEU B 11 2.258 -2.813 0.427 1.00 0.39 C ATOM 168 C LEU B 11 2.063 -1.821 -0.690 1.00 0.37 C ATOM 169 O LEU B 11 2.450 -0.678 -0.549 1.00 0.40 O ATOM 170 CB LEU B 11 3.578 -3.544 0.274 1.00 0.43 C ATOM 171 CG LEU B 11 3.691 -4.538 -0.884 1.00 0.45 C ATOM 172 CD1 LEU B 11 4.191 -3.846 -2.146 1.00 0.50 C ATOM 173 CD2 LEU B 11 4.624 -5.680 -0.508 1.00 0.54 C ATOM 0 H LEU B 11 1.217 -4.585 0.044 1.00 0.37 H new ATOM 0 HA LEU B 11 2.320 -2.285 1.379 1.00 0.39 H new ATOM 0 HB2 LEU B 11 4.366 -2.800 0.160 1.00 0.43 H new ATOM 0 HB3 LEU B 11 3.778 -4.080 1.202 1.00 0.43 H new ATOM 0 HG LEU B 11 2.699 -4.942 -1.085 1.00 0.45 H new ATOM 0 HD11 LEU B 11 4.263 -4.573 -2.955 1.00 0.50 H new ATOM 0 HD12 LEU B 11 3.494 -3.057 -2.428 1.00 0.50 H new ATOM 0 HD13 LEU B 11 5.174 -3.413 -1.959 1.00 0.50 H new ATOM 0 HD21 LEU B 11 4.696 -6.380 -1.340 1.00 0.54 H new ATOM 0 HD22 LEU B 11 5.613 -5.282 -0.282 1.00 0.54 H new ATOM 0 HD23 LEU B 11 4.232 -6.197 0.368 1.00 0.54 H new ATOM 185 N ALA B 12 1.429 -2.230 -1.793 1.00 0.36 N ATOM 186 CA ALA B 12 1.177 -1.282 -2.865 1.00 0.38 C ATOM 187 C ALA B 12 0.352 -0.151 -2.293 1.00 0.37 C ATOM 188 O ALA B 12 0.584 1.016 -2.595 1.00 0.39 O ATOM 189 CB ALA B 12 0.473 -1.937 -4.046 1.00 0.41 C ATOM 0 H ALA B 12 1.094 -3.179 -1.959 1.00 0.36 H new ATOM 0 HA ALA B 12 2.123 -0.903 -3.251 1.00 0.38 H new ATOM 0 HB1 ALA B 12 0.303 -1.194 -4.826 1.00 0.41 H new ATOM 0 HB2 ALA B 12 1.095 -2.741 -4.440 1.00 0.41 H new ATOM 0 HB3 ALA B 12 -0.483 -2.345 -3.719 1.00 0.41 H new ATOM 195 N LEU B 13 -0.570 -0.507 -1.402 1.00 0.36 N ATOM 196 CA LEU B 13 -1.378 0.489 -0.729 1.00 0.38 C ATOM 197 C LEU B 13 -0.504 1.316 0.216 1.00 0.37 C ATOM 198 O LEU B 13 -0.480 2.544 0.136 1.00 0.39 O ATOM 199 CB LEU B 13 -2.503 -0.189 0.041 1.00 0.41 C ATOM 200 CG LEU B 13 -3.511 -0.931 -0.830 1.00 0.45 C ATOM 201 CD1 LEU B 13 -4.265 -1.951 -0.001 1.00 0.51 C ATOM 202 CD2 LEU B 13 -4.477 0.047 -1.485 1.00 0.55 C ATOM 0 H LEU B 13 -0.770 -1.471 -1.135 1.00 0.36 H new ATOM 0 HA LEU B 13 -1.817 1.156 -1.471 1.00 0.38 H new ATOM 0 HB2 LEU B 13 -2.067 -0.893 0.750 1.00 0.41 H new ATOM 0 HB3 LEU B 13 -3.032 0.565 0.624 1.00 0.41 H new ATOM 0 HG LEU B 13 -2.971 -1.454 -1.619 1.00 0.45 H new ATOM 0 HD11 LEU B 13 -4.982 -2.475 -0.633 1.00 0.51 H new ATOM 0 HD12 LEU B 13 -3.561 -2.668 0.421 1.00 0.51 H new ATOM 0 HD13 LEU B 13 -4.795 -1.444 0.806 1.00 0.51 H new ATOM 0 HD21 LEU B 13 -5.188 -0.502 -2.102 1.00 0.55 H new ATOM 0 HD22 LEU B 13 -5.016 0.598 -0.714 1.00 0.55 H new ATOM 0 HD23 LEU B 13 -3.920 0.746 -2.108 1.00 0.55 H new ATOM 214 N THR B 14 0.231 0.633 1.101 1.00 0.38 N ATOM 215 CA THR B 14 1.114 1.325 2.052 1.00 0.41 C ATOM 216 C THR B 14 2.152 2.199 1.327 1.00 0.39 C ATOM 217 O THR B 14 2.340 3.363 1.683 1.00 0.40 O ATOM 218 CB THR B 14 1.805 0.341 3.039 1.00 0.50 C ATOM 219 OG1 THR B 14 1.784 0.893 4.363 1.00 1.18 O ATOM 220 CG2 THR B 14 3.251 0.055 2.656 1.00 0.85 C ATOM 0 H THR B 14 0.234 -0.384 1.180 1.00 0.38 H new ATOM 0 HA THR B 14 0.478 1.982 2.645 1.00 0.41 H new ATOM 0 HB THR B 14 1.251 -0.596 2.997 1.00 0.50 H new ATOM 0 HG1 THR B 14 2.218 0.271 4.984 1.00 1.18 H new ATOM 0 HG21 THR B 14 3.688 -0.637 3.376 1.00 0.85 H new ATOM 0 HG22 THR B 14 3.283 -0.389 1.661 1.00 0.85 H new ATOM 0 HG23 THR B 14 3.818 0.986 2.656 1.00 0.85 H new ATOM 228 N VAL B 15 2.818 1.664 0.292 1.00 0.38 N ATOM 229 CA VAL B 15 3.778 2.435 -0.445 1.00 0.39 C ATOM 230 C VAL B 15 3.104 3.608 -1.138 1.00 0.38 C ATOM 231 O VAL B 15 3.599 4.733 -1.085 1.00 0.39 O ATOM 232 CB VAL B 15 4.486 1.586 -1.488 1.00 0.44 C ATOM 233 CG1 VAL B 15 5.334 2.487 -2.326 1.00 0.50 C ATOM 234 CG2 VAL B 15 5.320 0.501 -0.833 1.00 0.47 C ATOM 0 H VAL B 15 2.697 0.706 -0.036 1.00 0.38 H new ATOM 0 HA VAL B 15 4.513 2.804 0.270 1.00 0.39 H new ATOM 0 HB VAL B 15 3.751 1.083 -2.116 1.00 0.44 H new ATOM 0 HG11 VAL B 15 5.853 1.898 -3.083 1.00 0.50 H new ATOM 0 HG12 VAL B 15 4.703 3.230 -2.814 1.00 0.50 H new ATOM 0 HG13 VAL B 15 6.065 2.990 -1.694 1.00 0.50 H new ATOM 0 HG21 VAL B 15 5.815 -0.091 -1.602 1.00 0.47 H new ATOM 0 HG22 VAL B 15 6.070 0.958 -0.188 1.00 0.47 H new ATOM 0 HG23 VAL B 15 4.674 -0.145 -0.238 1.00 0.47 H new ATOM 244 N PHE B 16 1.961 3.349 -1.767 1.00 0.37 N ATOM 245 CA PHE B 16 1.213 4.415 -2.432 1.00 0.37 C ATOM 246 C PHE B 16 0.938 5.526 -1.421 1.00 0.36 C ATOM 247 O PHE B 16 0.978 6.706 -1.743 1.00 0.38 O ATOM 248 CB PHE B 16 -0.100 3.884 -3.014 1.00 0.39 C ATOM 249 CG PHE B 16 -0.747 4.798 -4.020 1.00 0.84 C ATOM 250 CD1 PHE B 16 -0.054 5.211 -5.147 1.00 1.30 C ATOM 251 CD2 PHE B 16 -2.050 5.233 -3.845 1.00 1.18 C ATOM 252 CE1 PHE B 16 -0.648 6.041 -6.078 1.00 1.87 C ATOM 253 CE2 PHE B 16 -2.651 6.062 -4.775 1.00 1.75 C ATOM 254 CZ PHE B 16 -1.948 6.467 -5.891 1.00 2.05 C ATOM 0 H PHE B 16 1.536 2.424 -1.831 1.00 0.37 H new ATOM 0 HA PHE B 16 1.804 4.806 -3.260 1.00 0.37 H new ATOM 0 HB2 PHE B 16 0.089 2.920 -3.486 1.00 0.39 H new ATOM 0 HB3 PHE B 16 -0.800 3.708 -2.198 1.00 0.39 H new ATOM 0 HD1 PHE B 16 0.963 4.880 -5.299 1.00 1.30 H new ATOM 0 HD2 PHE B 16 -2.604 4.921 -2.972 1.00 1.18 H new ATOM 0 HE1 PHE B 16 -0.096 6.356 -6.951 1.00 1.87 H new ATOM 0 HE2 PHE B 16 -3.669 6.392 -4.628 1.00 1.75 H new ATOM 0 HZ PHE B 16 -2.414 7.116 -6.617 1.00 2.05 H new ATOM 264 N LEU B 17 0.707 5.133 -0.178 1.00 0.36 N ATOM 265 CA LEU B 17 0.484 6.090 0.886 1.00 0.37 C ATOM 266 C LEU B 17 1.794 6.774 1.292 1.00 0.36 C ATOM 267 O LEU B 17 1.795 7.955 1.656 1.00 0.36 O ATOM 268 CB LEU B 17 -0.135 5.400 2.094 1.00 0.42 C ATOM 269 CG LEU B 17 -1.508 4.786 1.845 1.00 0.47 C ATOM 270 CD1 LEU B 17 -1.796 3.720 2.881 1.00 0.54 C ATOM 271 CD2 LEU B 17 -2.586 5.860 1.868 1.00 0.60 C ATOM 0 H LEU B 17 0.670 4.157 0.115 1.00 0.36 H new ATOM 0 HA LEU B 17 -0.203 6.852 0.517 1.00 0.37 H new ATOM 0 HB2 LEU B 17 0.542 4.616 2.434 1.00 0.42 H new ATOM 0 HB3 LEU B 17 -0.218 6.123 2.905 1.00 0.42 H new ATOM 0 HG LEU B 17 -1.510 4.323 0.858 1.00 0.47 H new ATOM 0 HD11 LEU B 17 -2.779 3.288 2.695 1.00 0.54 H new ATOM 0 HD12 LEU B 17 -1.038 2.939 2.820 1.00 0.54 H new ATOM 0 HD13 LEU B 17 -1.778 4.165 3.876 1.00 0.54 H new ATOM 0 HD21 LEU B 17 -3.559 5.403 1.688 1.00 0.60 H new ATOM 0 HD22 LEU B 17 -2.590 6.351 2.841 1.00 0.60 H new ATOM 0 HD23 LEU B 17 -2.382 6.597 1.091 1.00 0.60 H new ATOM 283 N LEU B 18 2.925 6.053 1.209 1.00 0.37 N ATOM 284 CA LEU B 18 4.187 6.609 1.555 1.00 0.38 C ATOM 285 C LEU B 18 4.515 7.736 0.598 1.00 0.37 C ATOM 286 O LEU B 18 4.855 8.842 1.007 1.00 0.37 O ATOM 287 CB LEU B 18 5.189 5.459 1.501 1.00 0.43 C ATOM 288 CG LEU B 18 6.216 5.453 0.378 1.00 0.47 C ATOM 289 CD1 LEU B 18 7.223 6.569 0.560 1.00 0.52 C ATOM 290 CD2 LEU B 18 6.923 4.111 0.313 1.00 0.54 C ATOM 0 H LEU B 18 2.961 5.081 0.901 1.00 0.37 H new ATOM 0 HA LEU B 18 4.203 7.048 2.553 1.00 0.38 H new ATOM 0 HB2 LEU B 18 5.730 5.444 2.447 1.00 0.43 H new ATOM 0 HB3 LEU B 18 4.625 4.528 1.441 1.00 0.43 H new ATOM 0 HG LEU B 18 5.690 5.618 -0.562 1.00 0.47 H new ATOM 0 HD11 LEU B 18 7.946 6.543 -0.255 1.00 0.52 H new ATOM 0 HD12 LEU B 18 6.707 7.529 0.557 1.00 0.52 H new ATOM 0 HD13 LEU B 18 7.742 6.439 1.510 1.00 0.52 H new ATOM 0 HD21 LEU B 18 7.654 4.124 -0.495 1.00 0.54 H new ATOM 0 HD22 LEU B 18 7.431 3.921 1.259 1.00 0.54 H new ATOM 0 HD23 LEU B 18 6.192 3.323 0.129 1.00 0.54 H new ATOM 302 N LEU B 19 4.396 7.438 -0.679 1.00 0.37 N ATOM 303 CA LEU B 19 4.668 8.427 -1.713 1.00 0.37 C ATOM 304 C LEU B 19 3.618 9.514 -1.705 1.00 0.36 C ATOM 305 O LEU B 19 3.955 10.682 -1.795 1.00 0.38 O ATOM 306 CB LEU B 19 4.801 7.759 -3.083 1.00 0.42 C ATOM 307 CG LEU B 19 3.716 6.738 -3.432 1.00 0.42 C ATOM 308 CD1 LEU B 19 2.533 7.399 -4.113 1.00 0.44 C ATOM 309 CD2 LEU B 19 4.278 5.642 -4.307 1.00 0.47 C ATOM 0 H LEU B 19 4.114 6.523 -1.030 1.00 0.37 H new ATOM 0 HA LEU B 19 5.624 8.904 -1.496 1.00 0.37 H new ATOM 0 HB2 LEU B 19 4.802 8.536 -3.847 1.00 0.42 H new ATOM 0 HB3 LEU B 19 5.770 7.263 -3.132 1.00 0.42 H new ATOM 0 HG LEU B 19 3.365 6.298 -2.499 1.00 0.42 H new ATOM 0 HD11 LEU B 19 1.781 6.646 -4.347 1.00 0.44 H new ATOM 0 HD12 LEU B 19 2.102 8.148 -3.448 1.00 0.44 H new ATOM 0 HD13 LEU B 19 2.865 7.879 -5.034 1.00 0.44 H new ATOM 0 HD21 LEU B 19 3.491 4.926 -4.544 1.00 0.47 H new ATOM 0 HD22 LEU B 19 4.664 6.075 -5.230 1.00 0.47 H new ATOM 0 HD23 LEU B 19 5.085 5.133 -3.779 1.00 0.47 H new ATOM 321 N ILE B 20 2.358 9.127 -1.544 1.00 0.37 N ATOM 322 CA ILE B 20 1.258 10.087 -1.466 1.00 0.40 C ATOM 323 C ILE B 20 1.546 11.081 -0.343 1.00 0.40 C ATOM 324 O ILE B 20 1.148 12.245 -0.396 1.00 0.47 O ATOM 325 CB ILE B 20 -0.111 9.383 -1.246 1.00 0.44 C ATOM 326 CG1 ILE B 20 -1.139 9.939 -2.224 1.00 0.58 C ATOM 327 CG2 ILE B 20 -0.617 9.525 0.185 1.00 0.49 C ATOM 328 CD1 ILE B 20 -0.739 9.745 -3.666 1.00 0.77 C ATOM 0 H ILE B 20 2.070 8.152 -1.464 1.00 0.37 H new ATOM 0 HA ILE B 20 1.188 10.616 -2.416 1.00 0.40 H new ATOM 0 HB ILE B 20 0.036 8.318 -1.428 1.00 0.44 H new ATOM 0 HG12 ILE B 20 -2.099 9.454 -2.050 1.00 0.58 H new ATOM 0 HG13 ILE B 20 -1.280 11.002 -2.031 1.00 0.58 H new ATOM 0 HG21 ILE B 20 -1.576 9.016 0.284 1.00 0.49 H new ATOM 0 HG22 ILE B 20 0.103 9.080 0.871 1.00 0.49 H new ATOM 0 HG23 ILE B 20 -0.741 10.581 0.424 1.00 0.49 H new ATOM 0 HD11 ILE B 20 -1.509 10.160 -4.316 1.00 0.77 H new ATOM 0 HD12 ILE B 20 0.207 10.254 -3.853 1.00 0.77 H new ATOM 0 HD13 ILE B 20 -0.626 8.681 -3.872 1.00 0.77 H new ATOM 340 N SER B 21 2.290 10.606 0.650 1.00 0.35 N ATOM 341 CA SER B 21 2.698 11.445 1.769 1.00 0.37 C ATOM 342 C SER B 21 3.947 12.230 1.398 1.00 0.33 C ATOM 343 O SER B 21 4.008 13.446 1.559 1.00 0.35 O ATOM 344 CB SER B 21 3.022 10.596 2.984 1.00 0.42 C ATOM 345 OG SER B 21 1.892 9.867 3.435 1.00 0.48 O ATOM 0 H SER B 21 2.623 9.643 0.702 1.00 0.35 H new ATOM 0 HA SER B 21 1.875 12.121 1.999 1.00 0.37 H new ATOM 0 HB2 SER B 21 3.827 9.903 2.739 1.00 0.42 H new ATOM 0 HB3 SER B 21 3.386 11.236 3.788 1.00 0.42 H new ATOM 0 HG SER B 21 1.840 9.014 2.955 1.00 0.48 H new ATOM 351 N LYS B 22 4.949 11.495 0.909 1.00 0.32 N ATOM 352 CA LYS B 22 6.226 12.051 0.513 1.00 0.31 C ATOM 353 C LYS B 22 6.098 13.136 -0.551 1.00 0.31 C ATOM 354 O LYS B 22 6.998 13.960 -0.686 1.00 0.37 O ATOM 355 CB LYS B 22 7.118 10.928 0.006 1.00 0.38 C ATOM 356 CG LYS B 22 8.505 10.969 0.604 1.00 0.49 C ATOM 357 CD LYS B 22 8.426 10.852 2.115 1.00 0.56 C ATOM 358 CE LYS B 22 9.781 11.055 2.766 1.00 0.70 C ATOM 359 NZ LYS B 22 10.242 12.463 2.637 1.00 0.65 N ATOM 0 H LYS B 22 4.886 10.485 0.779 1.00 0.32 H new ATOM 0 HA LYS B 22 6.665 12.527 1.390 1.00 0.31 H new ATOM 0 HB2 LYS B 22 6.655 9.969 0.238 1.00 0.38 H new ATOM 0 HB3 LYS B 22 7.193 10.991 -1.080 1.00 0.38 H new ATOM 0 HG2 LYS B 22 9.108 10.156 0.200 1.00 0.49 H new ATOM 0 HG3 LYS B 22 9.000 11.900 0.329 1.00 0.49 H new ATOM 0 HD2 LYS B 22 7.723 11.590 2.501 1.00 0.56 H new ATOM 0 HD3 LYS B 22 8.037 9.870 2.384 1.00 0.56 H new ATOM 0 HE2 LYS B 22 9.723 10.785 3.820 1.00 0.70 H new ATOM 0 HE3 LYS B 22 10.510 10.389 2.306 1.00 0.70 H new ATOM 0 HZ1 LYS B 22 11.124 12.490 2.087 1.00 0.65 H new ATOM 0 HZ2 LYS B 22 9.513 13.024 2.151 1.00 0.65 H new ATOM 0 HZ3 LYS B 22 10.412 12.861 3.583 1.00 0.65 H new ATOM 373 N ILE B 23 4.999 13.123 -1.318 1.00 0.35 N ATOM 374 CA ILE B 23 4.795 14.132 -2.380 1.00 0.43 C ATOM 375 C ILE B 23 5.206 15.553 -1.946 1.00 0.49 C ATOM 376 O ILE B 23 5.926 16.244 -2.670 1.00 0.63 O ATOM 377 CB ILE B 23 3.328 14.181 -2.837 1.00 0.52 C ATOM 378 CG1 ILE B 23 2.882 12.797 -3.274 1.00 0.61 C ATOM 379 CG2 ILE B 23 3.150 15.186 -3.972 1.00 0.62 C ATOM 380 CD1 ILE B 23 1.445 12.730 -3.711 1.00 0.77 C ATOM 0 H ILE B 23 4.247 12.440 -1.230 1.00 0.35 H new ATOM 0 HA ILE B 23 5.438 13.815 -3.201 1.00 0.43 H new ATOM 0 HB ILE B 23 2.709 14.506 -2.001 1.00 0.52 H new ATOM 0 HG12 ILE B 23 3.517 12.464 -4.095 1.00 0.61 H new ATOM 0 HG13 ILE B 23 3.034 12.100 -2.450 1.00 0.61 H new ATOM 0 HG21 ILE B 23 2.105 15.205 -4.281 1.00 0.62 H new ATOM 0 HG22 ILE B 23 3.445 16.178 -3.630 1.00 0.62 H new ATOM 0 HG23 ILE B 23 3.773 14.894 -4.818 1.00 0.62 H new ATOM 0 HD11 ILE B 23 1.202 11.710 -4.008 1.00 0.77 H new ATOM 0 HD12 ILE B 23 0.799 13.031 -2.886 1.00 0.77 H new ATOM 0 HD13 ILE B 23 1.290 13.400 -4.556 1.00 0.77 H new ATOM 392 N VAL B 24 4.753 15.987 -0.769 1.00 0.52 N ATOM 393 CA VAL B 24 5.091 17.324 -0.267 1.00 0.68 C ATOM 394 C VAL B 24 6.546 17.401 0.252 1.00 0.63 C ATOM 395 O VAL B 24 7.350 18.167 -0.279 1.00 0.76 O ATOM 396 CB VAL B 24 4.109 17.789 0.836 1.00 0.85 C ATOM 397 CG1 VAL B 24 4.404 19.221 1.259 1.00 1.09 C ATOM 398 CG2 VAL B 24 2.668 17.659 0.364 1.00 0.99 C ATOM 0 H VAL B 24 4.156 15.440 -0.149 1.00 0.52 H new ATOM 0 HA VAL B 24 4.999 18.000 -1.117 1.00 0.68 H new ATOM 0 HB VAL B 24 4.247 17.143 1.703 1.00 0.85 H new ATOM 0 HG11 VAL B 24 3.700 19.524 2.035 1.00 1.09 H new ATOM 0 HG12 VAL B 24 5.421 19.284 1.647 1.00 1.09 H new ATOM 0 HG13 VAL B 24 4.302 19.883 0.399 1.00 1.09 H new ATOM 0 HG21 VAL B 24 1.995 17.991 1.154 1.00 0.99 H new ATOM 0 HG22 VAL B 24 2.519 18.275 -0.523 1.00 0.99 H new ATOM 0 HG23 VAL B 24 2.457 16.617 0.122 1.00 0.99 H new ATOM 408 N PRO B 25 6.919 16.615 1.294 1.00 0.53 N ATOM 409 CA PRO B 25 8.278 16.624 1.839 1.00 0.57 C ATOM 410 C PRO B 25 9.204 15.601 1.157 1.00 0.51 C ATOM 411 O PRO B 25 9.003 14.389 1.262 1.00 0.56 O ATOM 412 CB PRO B 25 8.045 16.261 3.304 1.00 0.67 C ATOM 413 CG PRO B 25 6.785 15.448 3.332 1.00 0.74 C ATOM 414 CD PRO B 25 6.069 15.661 2.019 1.00 0.52 C ATOM 0 HA PRO B 25 8.782 17.579 1.688 1.00 0.57 H new ATOM 0 HB2 PRO B 25 8.885 15.693 3.704 1.00 0.67 H new ATOM 0 HB3 PRO B 25 7.945 17.157 3.917 1.00 0.67 H new ATOM 0 HG2 PRO B 25 7.015 14.392 3.475 1.00 0.74 H new ATOM 0 HG3 PRO B 25 6.152 15.752 4.166 1.00 0.74 H new ATOM 0 HD2 PRO B 25 5.961 14.726 1.469 1.00 0.52 H new ATOM 0 HD3 PRO B 25 5.066 16.059 2.173 1.00 0.52 H new ATOM 422 N PRO B 26 10.235 16.077 0.437 1.00 0.67 N ATOM 423 CA PRO B 26 11.179 15.207 -0.276 1.00 0.78 C ATOM 424 C PRO B 26 12.235 14.550 0.630 1.00 0.83 C ATOM 425 O PRO B 26 12.171 13.348 0.895 1.00 0.97 O ATOM 426 CB PRO B 26 11.855 16.154 -1.287 1.00 1.11 C ATOM 427 CG PRO B 26 11.188 17.488 -1.123 1.00 1.26 C ATOM 428 CD PRO B 26 10.559 17.490 0.241 1.00 0.94 C ATOM 0 HA PRO B 26 10.658 14.364 -0.729 1.00 0.78 H new ATOM 0 HB2 PRO B 26 12.925 16.228 -1.095 1.00 1.11 H new ATOM 0 HB3 PRO B 26 11.739 15.783 -2.305 1.00 1.11 H new ATOM 0 HG2 PRO B 26 11.912 18.297 -1.217 1.00 1.26 H new ATOM 0 HG3 PRO B 26 10.436 17.643 -1.897 1.00 1.26 H new ATOM 0 HD2 PRO B 26 11.244 17.860 1.004 1.00 0.94 H new ATOM 0 HD3 PRO B 26 9.670 18.120 0.278 1.00 0.94 H new ATOM 436 N THR B 27 13.214 15.335 1.088 1.00 1.09 N ATOM 437 CA THR B 27 14.291 14.810 1.941 1.00 1.34 C ATOM 438 C THR B 27 13.790 14.336 3.308 1.00 1.15 C ATOM 439 O THR B 27 14.324 13.381 3.871 1.00 1.35 O ATOM 440 CB THR B 27 15.434 15.836 2.145 1.00 1.78 C ATOM 441 OG1 THR B 27 16.399 15.321 3.076 1.00 2.04 O ATOM 442 CG2 THR B 27 14.907 17.177 2.642 1.00 1.86 C ATOM 0 H THR B 27 13.286 16.332 0.885 1.00 1.09 H new ATOM 0 HA THR B 27 14.682 13.948 1.401 1.00 1.34 H new ATOM 0 HB THR B 27 15.907 15.998 1.176 1.00 1.78 H new ATOM 0 HG1 THR B 27 17.118 15.976 3.197 1.00 2.04 H new ATOM 0 HG21 THR B 27 15.739 17.869 2.773 1.00 1.86 H new ATOM 0 HG22 THR B 27 14.206 17.585 1.914 1.00 1.86 H new ATOM 0 HG23 THR B 27 14.398 17.037 3.596 1.00 1.86 H new ATOM 450 N SER B 28 12.777 15.005 3.844 1.00 1.01 N ATOM 451 CA SER B 28 12.225 14.640 5.149 1.00 0.99 C ATOM 452 C SER B 28 10.703 14.805 5.160 1.00 0.93 C ATOM 453 O SER B 28 10.004 13.848 4.758 1.00 1.01 O ATOM 454 CB SER B 28 12.848 15.499 6.256 1.00 1.12 C ATOM 455 OG SER B 28 12.464 16.855 6.123 1.00 1.18 O ATOM 456 OXT SER B 28 10.223 15.892 5.558 1.00 0.98 O ATOM 0 H SER B 28 12.320 15.801 3.399 1.00 1.01 H new ATOM 0 HA SER B 28 12.465 13.593 5.335 1.00 0.99 H new ATOM 0 HB2 SER B 28 12.537 15.123 7.231 1.00 1.12 H new ATOM 0 HB3 SER B 28 13.934 15.419 6.215 1.00 1.12 H new ATOM 0 HG SER B 28 11.487 16.915 6.078 1.00 1.18 H new TER 462 SER B 28