USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 277 hydrogens (38 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 NoAdj-H: A 20 4PH H2 : A 20 4PH N : A 19 LYS C :(H bumps) USER MOD NoAdj-H: A 27 4PH H2 : A 27 4PH N : A 26 LYS C :(H bumps) USER MOD NoAdj-H: A 34 4PH H2 : A 34 4PH N : A 33 ASP C :(H bumps) USER MOD Single : A 3 THR OG1 : rot 46:sc= 0.082 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -168:sc= -0.0367 (180deg=-0.214) USER MOD Single : A 11 ASN : amide:sc= -0.293 K(o=-0.29,f=-6.7!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0187 USER MOD Single : A 16 LYS NZ :NH3+ -172:sc= -0.0108 (180deg=-0.156) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN :FLIP amide:sc= -0.289 F(o=-0.82,f=-0.29) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= -0.117 K(o=-0.12,f=-0.73) USER MOD Single : A 29 LYS NZ :NH3+ -166:sc= -0.0397 (180deg=-0.305) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 12.819 -3.440 5.258 1.00 1.48 C HETATM 2 O ACE A 0 12.211 -3.105 6.274 1.00 1.69 O HETATM 3 CH3 ACE A 0 13.776 -2.495 4.587 1.00 1.47 C HETATM 0 H1 ACE A 0 14.772 -2.938 4.569 1.00 1.47 H new HETATM 0 H2 ACE A 0 13.444 -2.305 3.566 1.00 1.47 H new HETATM 0 H3 ACE A 0 13.807 -1.555 5.139 1.00 1.47 H new ATOM 7 N PRO A 1 12.656 -4.642 4.695 1.00 1.47 N ATOM 8 CA PRO A 1 11.987 -4.831 3.402 1.00 1.26 C ATOM 9 C PRO A 1 10.563 -4.275 3.411 1.00 1.14 C ATOM 10 O PRO A 1 9.748 -4.655 4.253 1.00 1.30 O ATOM 11 CB PRO A 1 11.965 -6.355 3.234 1.00 1.51 C ATOM 12 CG PRO A 1 13.065 -6.856 4.098 1.00 1.89 C ATOM 13 CD PRO A 1 13.132 -5.912 5.265 1.00 1.79 C ATOM 0 HA PRO A 1 12.497 -4.309 2.593 1.00 1.26 H new ATOM 0 HB2 PRO A 1 11.004 -6.771 3.538 1.00 1.51 H new ATOM 0 HB3 PRO A 1 12.121 -6.639 2.193 1.00 1.51 H new ATOM 0 HG2 PRO A 1 12.868 -7.875 4.430 1.00 1.89 H new ATOM 0 HG3 PRO A 1 14.010 -6.875 3.556 1.00 1.89 H new ATOM 0 HD2 PRO A 1 12.502 -6.245 6.090 1.00 1.79 H new ATOM 0 HD3 PRO A 1 14.146 -5.824 5.655 1.00 1.79 H new ATOM 21 N PRO A 2 10.258 -3.346 2.489 1.00 0.93 N ATOM 22 CA PRO A 2 8.918 -2.762 2.366 1.00 0.86 C ATOM 23 C PRO A 2 7.860 -3.813 2.065 1.00 0.85 C ATOM 24 O PRO A 2 7.817 -4.370 0.967 1.00 0.90 O ATOM 25 CB PRO A 2 9.036 -1.794 1.184 1.00 0.75 C ATOM 26 CG PRO A 2 10.491 -1.568 0.986 1.00 0.85 C ATOM 27 CD PRO A 2 11.197 -2.790 1.500 1.00 0.86 C ATOM 0 HA PRO A 2 8.609 -2.282 3.295 1.00 0.86 H new ATOM 0 HB2 PRO A 2 8.581 -2.215 0.288 1.00 0.75 H new ATOM 0 HB3 PRO A 2 8.520 -0.857 1.394 1.00 0.75 H new ATOM 0 HG2 PRO A 2 10.717 -1.407 -0.068 1.00 0.85 H new ATOM 0 HG3 PRO A 2 10.820 -0.678 1.522 1.00 0.85 H new ATOM 0 HD2 PRO A 2 11.402 -3.500 0.699 1.00 0.86 H new ATOM 0 HD3 PRO A 2 12.155 -2.537 1.955 1.00 0.86 H new ATOM 35 N THR A 3 7.018 -4.092 3.046 1.00 0.97 N ATOM 36 CA THR A 3 5.960 -5.067 2.891 1.00 1.05 C ATOM 37 C THR A 3 4.837 -4.521 2.019 1.00 0.79 C ATOM 38 O THR A 3 4.117 -3.600 2.415 1.00 0.75 O ATOM 39 CB THR A 3 5.405 -5.487 4.263 1.00 1.39 C ATOM 40 OG1 THR A 3 5.238 -4.330 5.099 1.00 1.47 O ATOM 41 CG2 THR A 3 6.337 -6.479 4.938 1.00 1.71 C ATOM 0 H THR A 3 7.051 -3.651 3.965 1.00 0.97 H new ATOM 0 HA THR A 3 6.383 -5.943 2.399 1.00 1.05 H new ATOM 0 HB THR A 3 4.438 -5.966 4.112 1.00 1.39 H new ATOM 0 HG1 THR A 3 4.796 -3.619 4.589 1.00 1.47 H new ATOM 0 HG21 THR A 3 5.926 -6.763 5.907 1.00 1.71 H new ATOM 0 HG22 THR A 3 6.439 -7.366 4.313 1.00 1.71 H new ATOM 0 HG23 THR A 3 7.316 -6.021 5.079 1.00 1.71 H new ATOM 49 N LYS A 4 4.708 -5.073 0.822 1.00 0.76 N ATOM 50 CA LYS A 4 3.680 -4.635 -0.112 1.00 0.63 C ATOM 51 C LYS A 4 2.287 -4.930 0.433 1.00 0.57 C ATOM 52 O LYS A 4 2.049 -5.994 1.009 1.00 0.69 O ATOM 53 CB LYS A 4 3.859 -5.298 -1.481 1.00 0.83 C ATOM 54 CG LYS A 4 3.873 -6.811 -1.429 1.00 1.02 C ATOM 55 CD LYS A 4 3.750 -7.425 -2.812 1.00 1.29 C ATOM 56 CE LYS A 4 4.891 -6.999 -3.724 1.00 1.72 C ATOM 57 NZ LYS A 4 4.773 -7.607 -5.072 1.00 1.84 N ATOM 0 H LYS A 4 5.302 -5.825 0.474 1.00 0.76 H new ATOM 0 HA LYS A 4 3.786 -3.557 -0.234 1.00 0.63 H new ATOM 0 HB2 LYS A 4 3.053 -4.974 -2.140 1.00 0.83 H new ATOM 0 HB3 LYS A 4 4.792 -4.950 -1.924 1.00 0.83 H new ATOM 0 HG2 LYS A 4 4.798 -7.150 -0.962 1.00 1.02 H new ATOM 0 HG3 LYS A 4 3.053 -7.161 -0.802 1.00 1.02 H new ATOM 0 HD2 LYS A 4 3.739 -8.512 -2.727 1.00 1.29 H new ATOM 0 HD3 LYS A 4 2.800 -7.130 -3.257 1.00 1.29 H new ATOM 0 HE2 LYS A 4 4.898 -5.913 -3.814 1.00 1.72 H new ATOM 0 HE3 LYS A 4 5.842 -7.288 -3.276 1.00 1.72 H new ATOM 0 HZ1 LYS A 4 5.568 -7.294 -5.665 1.00 1.84 H new ATOM 0 HZ2 LYS A 4 4.791 -8.643 -4.988 1.00 1.84 H new ATOM 0 HZ3 LYS A 4 3.877 -7.311 -5.509 1.00 1.84 H new ATOM 71 N PRO A 5 1.355 -3.978 0.278 1.00 0.52 N ATOM 72 CA PRO A 5 -0.025 -4.149 0.731 1.00 0.58 C ATOM 73 C PRO A 5 -0.775 -5.200 -0.077 1.00 0.52 C ATOM 74 O PRO A 5 -0.448 -5.457 -1.239 1.00 0.52 O ATOM 75 CB PRO A 5 -0.651 -2.774 0.506 1.00 0.70 C ATOM 76 CG PRO A 5 0.184 -2.132 -0.542 1.00 0.71 C ATOM 77 CD PRO A 5 1.576 -2.656 -0.341 1.00 0.62 C ATOM 0 HA PRO A 5 -0.068 -4.491 1.765 1.00 0.58 H new ATOM 0 HB2 PRO A 5 -1.689 -2.862 0.184 1.00 0.70 H new ATOM 0 HB3 PRO A 5 -0.651 -2.186 1.424 1.00 0.70 H new ATOM 0 HG2 PRO A 5 -0.185 -2.376 -1.538 1.00 0.71 H new ATOM 0 HG3 PRO A 5 0.159 -1.046 -0.450 1.00 0.71 H new ATOM 0 HD2 PRO A 5 2.115 -2.739 -1.285 1.00 0.62 H new ATOM 0 HD3 PRO A 5 2.163 -2.002 0.305 1.00 0.62 H new ATOM 85 N THR A 6 -1.772 -5.806 0.542 1.00 0.61 N ATOM 86 CA THR A 6 -2.602 -6.780 -0.139 1.00 0.65 C ATOM 87 C THR A 6 -3.732 -6.073 -0.878 1.00 0.49 C ATOM 88 O THR A 6 -4.115 -4.955 -0.525 1.00 0.44 O ATOM 89 CB THR A 6 -3.180 -7.825 0.842 1.00 0.88 C ATOM 90 OG1 THR A 6 -3.852 -8.867 0.123 1.00 1.00 O ATOM 91 CG2 THR A 6 -4.150 -7.187 1.823 1.00 0.96 C ATOM 0 H THR A 6 -2.026 -5.640 1.516 1.00 0.61 H new ATOM 0 HA THR A 6 -1.975 -7.311 -0.855 1.00 0.65 H new ATOM 0 HB THR A 6 -2.344 -8.245 1.402 1.00 0.88 H new ATOM 0 HG1 THR A 6 -4.211 -9.522 0.757 1.00 1.00 H new ATOM 0 HG21 THR A 6 -4.538 -7.949 2.499 1.00 0.96 H new ATOM 0 HG22 THR A 6 -3.633 -6.420 2.400 1.00 0.96 H new ATOM 0 HG23 THR A 6 -4.976 -6.733 1.275 1.00 0.96 H new ATOM 99 N LYS A 7 -4.246 -6.723 -1.906 1.00 0.49 N ATOM 100 CA LYS A 7 -5.301 -6.155 -2.732 1.00 0.41 C ATOM 101 C LYS A 7 -6.656 -6.324 -2.046 1.00 0.34 C ATOM 102 O LYS A 7 -7.116 -7.451 -1.850 1.00 0.44 O ATOM 103 CB LYS A 7 -5.327 -6.844 -4.103 1.00 0.55 C ATOM 104 CG LYS A 7 -3.946 -7.065 -4.721 1.00 0.75 C ATOM 105 CD LYS A 7 -3.238 -5.759 -5.068 1.00 0.94 C ATOM 106 CE LYS A 7 -3.973 -4.977 -6.147 1.00 1.39 C ATOM 107 NZ LYS A 7 -4.061 -5.734 -7.422 1.00 1.88 N ATOM 0 H LYS A 7 -3.947 -7.655 -2.193 1.00 0.49 H new ATOM 0 HA LYS A 7 -5.101 -5.092 -2.870 1.00 0.41 H new ATOM 0 HB2 LYS A 7 -5.826 -7.808 -4.003 1.00 0.55 H new ATOM 0 HB3 LYS A 7 -5.927 -6.244 -4.787 1.00 0.55 H new ATOM 0 HG2 LYS A 7 -3.329 -7.634 -4.026 1.00 0.75 H new ATOM 0 HG3 LYS A 7 -4.049 -7.668 -5.623 1.00 0.75 H new ATOM 0 HD2 LYS A 7 -3.152 -5.145 -4.172 1.00 0.94 H new ATOM 0 HD3 LYS A 7 -2.224 -5.975 -5.405 1.00 0.94 H new ATOM 0 HE2 LYS A 7 -4.977 -4.736 -5.799 1.00 1.39 H new ATOM 0 HE3 LYS A 7 -3.460 -4.031 -6.322 1.00 1.39 H new ATOM 0 HZ1 LYS A 7 -4.382 -5.099 -8.181 1.00 1.88 H new ATOM 0 HZ2 LYS A 7 -3.125 -6.117 -7.664 1.00 1.88 H new ATOM 0 HZ3 LYS A 7 -4.738 -6.516 -7.315 1.00 1.88 H new ATOM 121 N PRO A 8 -7.309 -5.214 -1.656 1.00 0.32 N ATOM 122 CA PRO A 8 -8.614 -5.260 -0.992 1.00 0.36 C ATOM 123 C PRO A 8 -9.713 -5.756 -1.928 1.00 0.31 C ATOM 124 O PRO A 8 -9.812 -5.312 -3.075 1.00 0.35 O ATOM 125 CB PRO A 8 -8.878 -3.802 -0.583 1.00 0.51 C ATOM 126 CG PRO A 8 -7.585 -3.078 -0.766 1.00 0.57 C ATOM 127 CD PRO A 8 -6.832 -3.830 -1.828 1.00 0.44 C ATOM 0 HA PRO A 8 -8.613 -5.950 -0.148 1.00 0.36 H new ATOM 0 HB2 PRO A 8 -9.662 -3.361 -1.199 1.00 0.51 H new ATOM 0 HB3 PRO A 8 -9.214 -3.743 0.452 1.00 0.51 H new ATOM 0 HG2 PRO A 8 -7.756 -2.045 -1.068 1.00 0.57 H new ATOM 0 HG3 PRO A 8 -7.020 -3.049 0.166 1.00 0.57 H new ATOM 0 HD2 PRO A 8 -7.052 -3.448 -2.825 1.00 0.44 H new ATOM 0 HD3 PRO A 8 -5.754 -3.754 -1.688 1.00 0.44 H new ATOM 135 N GLY A 9 -10.524 -6.688 -1.447 1.00 0.32 N ATOM 136 CA GLY A 9 -11.603 -7.211 -2.261 1.00 0.36 C ATOM 137 C GLY A 9 -12.947 -6.605 -1.908 1.00 0.34 C ATOM 138 O GLY A 9 -13.478 -5.783 -2.656 1.00 0.36 O ATOM 0 H GLY A 9 -10.455 -7.090 -0.512 1.00 0.32 H new ATOM 0 HA2 GLY A 9 -11.387 -7.018 -3.312 1.00 0.36 H new ATOM 0 HA3 GLY A 9 -11.653 -8.293 -2.139 1.00 0.36 H new ATOM 142 N ASP A 10 -13.481 -6.987 -0.755 1.00 0.45 N ATOM 143 CA ASP A 10 -14.781 -6.492 -0.305 1.00 0.55 C ATOM 144 C ASP A 10 -14.603 -5.214 0.500 1.00 0.51 C ATOM 145 O ASP A 10 -15.492 -4.366 0.562 1.00 0.57 O ATOM 146 CB ASP A 10 -15.498 -7.543 0.550 1.00 0.77 C ATOM 147 CG ASP A 10 -14.881 -7.710 1.928 1.00 1.58 C ATOM 148 OD1 ASP A 10 -15.412 -7.134 2.901 1.00 2.10 O ATOM 149 OD2 ASP A 10 -13.860 -8.421 2.045 1.00 2.27 O ATOM 0 H ASP A 10 -13.034 -7.640 -0.111 1.00 0.45 H new ATOM 0 HA ASP A 10 -15.389 -6.284 -1.185 1.00 0.55 H new ATOM 0 HB2 ASP A 10 -16.545 -7.262 0.659 1.00 0.77 H new ATOM 0 HB3 ASP A 10 -15.478 -8.501 0.031 1.00 0.77 H new ATOM 154 N ASN A 11 -13.433 -5.085 1.101 1.00 0.46 N ATOM 155 CA ASN A 11 -13.086 -3.919 1.900 1.00 0.48 C ATOM 156 C ASN A 11 -12.492 -2.829 1.015 1.00 0.35 C ATOM 157 O ASN A 11 -11.966 -1.831 1.501 1.00 0.41 O ATOM 158 CB ASN A 11 -12.106 -4.304 3.016 1.00 0.61 C ATOM 159 CG ASN A 11 -10.804 -4.892 2.495 1.00 0.59 C ATOM 160 OD1 ASN A 11 -10.759 -5.490 1.418 1.00 0.76 O ATOM 161 ND2 ASN A 11 -9.740 -4.748 3.269 1.00 0.94 N ATOM 0 H ASN A 11 -12.694 -5.786 1.050 1.00 0.46 H new ATOM 0 HA ASN A 11 -13.994 -3.532 2.362 1.00 0.48 H new ATOM 0 HB2 ASN A 11 -11.884 -3.421 3.616 1.00 0.61 H new ATOM 0 HB3 ASN A 11 -12.584 -5.027 3.677 1.00 0.61 H new ATOM 0 HD21 ASN A 11 -8.843 -5.139 2.981 1.00 0.94 H new ATOM 0 HD22 ASN A 11 -9.817 -4.246 4.154 1.00 0.94 H new ATOM 168 N ALA A 12 -12.589 -3.037 -0.292 1.00 0.24 N ATOM 169 CA ALA A 12 -12.063 -2.104 -1.279 1.00 0.22 C ATOM 170 C ALA A 12 -13.000 -0.917 -1.486 1.00 0.26 C ATOM 171 O ALA A 12 -12.994 -0.285 -2.544 1.00 0.34 O ATOM 172 CB ALA A 12 -11.834 -2.826 -2.592 1.00 0.27 C ATOM 0 H ALA A 12 -13.036 -3.859 -0.698 1.00 0.24 H new ATOM 0 HA ALA A 12 -11.116 -1.714 -0.906 1.00 0.22 H new ATOM 0 HB1 ALA A 12 -11.440 -2.126 -3.329 1.00 0.27 H new ATOM 0 HB2 ALA A 12 -11.119 -3.635 -2.442 1.00 0.27 H new ATOM 0 HB3 ALA A 12 -12.778 -3.237 -2.950 1.00 0.27 H new ATOM 178 N THR A 13 -13.797 -0.625 -0.472 1.00 0.29 N ATOM 179 CA THR A 13 -14.729 0.486 -0.515 1.00 0.36 C ATOM 180 C THR A 13 -13.990 1.803 -0.736 1.00 0.31 C ATOM 181 O THR A 13 -12.891 1.987 -0.216 1.00 0.27 O ATOM 182 CB THR A 13 -15.542 0.551 0.789 1.00 0.44 C ATOM 183 OG1 THR A 13 -14.682 0.314 1.913 1.00 0.45 O ATOM 184 CG2 THR A 13 -16.661 -0.474 0.777 1.00 0.56 C ATOM 0 H THR A 13 -13.815 -1.151 0.402 1.00 0.29 H new ATOM 0 HA THR A 13 -15.411 0.327 -1.350 1.00 0.36 H new ATOM 0 HB THR A 13 -15.982 1.545 0.871 1.00 0.44 H new ATOM 0 HG1 THR A 13 -15.205 0.358 2.740 1.00 0.45 H new ATOM 0 HG21 THR A 13 -17.223 -0.410 1.709 1.00 0.56 H new ATOM 0 HG22 THR A 13 -17.327 -0.276 -0.063 1.00 0.56 H new ATOM 0 HG23 THR A 13 -16.238 -1.473 0.676 1.00 0.56 H new ATOM 192 N PRO A 14 -14.580 2.718 -1.530 1.00 0.37 N ATOM 193 CA PRO A 14 -13.975 4.014 -1.873 1.00 0.36 C ATOM 194 C PRO A 14 -13.272 4.703 -0.699 1.00 0.32 C ATOM 195 O PRO A 14 -12.201 5.291 -0.871 1.00 0.39 O ATOM 196 CB PRO A 14 -15.179 4.837 -2.323 1.00 0.45 C ATOM 197 CG PRO A 14 -16.127 3.849 -2.907 1.00 0.53 C ATOM 198 CD PRO A 14 -15.893 2.540 -2.185 1.00 0.49 C ATOM 0 HA PRO A 14 -13.189 3.900 -2.620 1.00 0.36 H new ATOM 0 HB2 PRO A 14 -15.630 5.368 -1.484 1.00 0.45 H new ATOM 0 HB3 PRO A 14 -14.890 5.589 -3.058 1.00 0.45 H new ATOM 0 HG2 PRO A 14 -17.158 4.181 -2.781 1.00 0.53 H new ATOM 0 HG3 PRO A 14 -15.957 3.736 -3.978 1.00 0.53 H new ATOM 0 HD2 PRO A 14 -16.678 2.341 -1.456 1.00 0.49 H new ATOM 0 HD3 PRO A 14 -15.882 1.699 -2.878 1.00 0.49 H new ATOM 206 N GLU A 15 -13.864 4.614 0.488 1.00 0.35 N ATOM 207 CA GLU A 15 -13.304 5.258 1.670 1.00 0.42 C ATOM 208 C GLU A 15 -11.970 4.629 2.073 1.00 0.34 C ATOM 209 O GLU A 15 -11.009 5.337 2.377 1.00 0.39 O ATOM 210 CB GLU A 15 -14.285 5.197 2.843 1.00 0.61 C ATOM 211 CG GLU A 15 -15.477 6.130 2.701 1.00 0.79 C ATOM 212 CD GLU A 15 -16.383 6.100 3.913 1.00 1.16 C ATOM 213 OE1 GLU A 15 -17.314 5.269 3.943 1.00 1.22 O ATOM 214 OE2 GLU A 15 -16.167 6.913 4.841 1.00 1.60 O ATOM 0 H GLU A 15 -14.730 4.103 0.656 1.00 0.35 H new ATOM 0 HA GLU A 15 -13.126 6.302 1.414 1.00 0.42 H new ATOM 0 HB2 GLU A 15 -14.647 4.174 2.947 1.00 0.61 H new ATOM 0 HB3 GLU A 15 -13.752 5.442 3.762 1.00 0.61 H new ATOM 0 HG2 GLU A 15 -15.121 7.148 2.543 1.00 0.79 H new ATOM 0 HG3 GLU A 15 -16.049 5.851 1.816 1.00 0.79 H new ATOM 221 N LYS A 16 -11.904 3.304 2.058 1.00 0.29 N ATOM 222 CA LYS A 16 -10.685 2.606 2.442 1.00 0.28 C ATOM 223 C LYS A 16 -9.723 2.547 1.265 1.00 0.22 C ATOM 224 O LYS A 16 -8.512 2.459 1.444 1.00 0.26 O ATOM 225 CB LYS A 16 -10.990 1.189 2.940 1.00 0.38 C ATOM 226 CG LYS A 16 -9.769 0.483 3.513 1.00 0.52 C ATOM 227 CD LYS A 16 -10.069 -0.955 3.906 1.00 1.03 C ATOM 228 CE LYS A 16 -8.878 -1.598 4.603 1.00 1.36 C ATOM 229 NZ LYS A 16 -7.655 -1.576 3.757 1.00 1.90 N ATOM 0 H LYS A 16 -12.675 2.695 1.786 1.00 0.29 H new ATOM 0 HA LYS A 16 -10.222 3.161 3.258 1.00 0.28 H new ATOM 0 HB2 LYS A 16 -11.766 1.238 3.704 1.00 0.38 H new ATOM 0 HB3 LYS A 16 -11.390 0.599 2.116 1.00 0.38 H new ATOM 0 HG2 LYS A 16 -8.965 0.497 2.777 1.00 0.52 H new ATOM 0 HG3 LYS A 16 -9.412 1.029 4.386 1.00 0.52 H new ATOM 0 HD2 LYS A 16 -10.936 -0.981 4.566 1.00 1.03 H new ATOM 0 HD3 LYS A 16 -10.327 -1.531 3.017 1.00 1.03 H new ATOM 0 HE2 LYS A 16 -8.680 -1.075 5.539 1.00 1.36 H new ATOM 0 HE3 LYS A 16 -9.122 -2.629 4.860 1.00 1.36 H new ATOM 0 HZ1 LYS A 16 -6.909 -2.140 4.211 1.00 1.90 H new ATOM 0 HZ2 LYS A 16 -7.872 -1.977 2.822 1.00 1.90 H new ATOM 0 HZ3 LYS A 16 -7.328 -0.595 3.645 1.00 1.90 H new ATOM 243 N LEU A 17 -10.273 2.607 0.058 1.00 0.19 N ATOM 244 CA LEU A 17 -9.470 2.580 -1.154 1.00 0.21 C ATOM 245 C LEU A 17 -8.574 3.814 -1.206 1.00 0.21 C ATOM 246 O LEU A 17 -7.464 3.778 -1.737 1.00 0.26 O ATOM 247 CB LEU A 17 -10.376 2.531 -2.383 1.00 0.26 C ATOM 248 CG LEU A 17 -9.692 2.141 -3.688 1.00 0.32 C ATOM 249 CD1 LEU A 17 -9.214 0.698 -3.627 1.00 0.35 C ATOM 250 CD2 LEU A 17 -10.646 2.337 -4.850 1.00 0.41 C ATOM 0 H LEU A 17 -11.278 2.675 -0.106 1.00 0.19 H new ATOM 0 HA LEU A 17 -8.844 1.688 -1.148 1.00 0.21 H new ATOM 0 HB2 LEU A 17 -11.182 1.823 -2.190 1.00 0.26 H new ATOM 0 HB3 LEU A 17 -10.836 3.511 -2.513 1.00 0.26 H new ATOM 0 HG LEU A 17 -8.823 2.782 -3.836 1.00 0.32 H new ATOM 0 HD11 LEU A 17 -8.728 0.436 -4.567 1.00 0.35 H new ATOM 0 HD12 LEU A 17 -8.505 0.584 -2.807 1.00 0.35 H new ATOM 0 HD13 LEU A 17 -10.067 0.039 -3.463 1.00 0.35 H new ATOM 0 HD21 LEU A 17 -10.150 2.056 -5.779 1.00 0.41 H new ATOM 0 HD22 LEU A 17 -11.528 1.713 -4.706 1.00 0.41 H new ATOM 0 HD23 LEU A 17 -10.947 3.383 -4.901 1.00 0.41 H new ATOM 262 N ALA A 18 -9.067 4.900 -0.625 1.00 0.21 N ATOM 263 CA ALA A 18 -8.311 6.134 -0.529 1.00 0.26 C ATOM 264 C ALA A 18 -7.144 5.965 0.434 1.00 0.26 C ATOM 265 O ALA A 18 -6.007 6.321 0.118 1.00 0.31 O ATOM 266 CB ALA A 18 -9.217 7.264 -0.072 1.00 0.32 C ATOM 0 H ALA A 18 -9.998 4.947 -0.210 1.00 0.21 H new ATOM 0 HA ALA A 18 -7.912 6.381 -1.513 1.00 0.26 H new ATOM 0 HB1 ALA A 18 -8.641 8.187 -0.003 1.00 0.32 H new ATOM 0 HB2 ALA A 18 -10.026 7.395 -0.790 1.00 0.32 H new ATOM 0 HB3 ALA A 18 -9.635 7.023 0.905 1.00 0.32 H new ATOM 272 N LYS A 19 -7.432 5.406 1.605 1.00 0.26 N ATOM 273 CA LYS A 19 -6.402 5.117 2.595 1.00 0.32 C ATOM 274 C LYS A 19 -5.399 4.116 2.028 1.00 0.29 C ATOM 275 O LYS A 19 -4.202 4.185 2.306 1.00 0.34 O ATOM 276 CB LYS A 19 -7.039 4.566 3.876 1.00 0.40 C ATOM 277 CG LYS A 19 -6.037 4.261 4.977 1.00 0.58 C ATOM 278 CD LYS A 19 -6.731 3.772 6.236 1.00 1.26 C ATOM 279 CE LYS A 19 -5.731 3.386 7.311 1.00 1.57 C ATOM 280 NZ LYS A 19 -6.404 2.946 8.563 1.00 2.18 N ATOM 0 H LYS A 19 -8.375 5.143 1.892 1.00 0.26 H new ATOM 0 HA LYS A 19 -5.876 6.040 2.838 1.00 0.32 H new ATOM 0 HB2 LYS A 19 -7.766 5.288 4.249 1.00 0.40 H new ATOM 0 HB3 LYS A 19 -7.588 3.656 3.635 1.00 0.40 H new ATOM 0 HG2 LYS A 19 -5.332 3.505 4.631 1.00 0.58 H new ATOM 0 HG3 LYS A 19 -5.458 5.157 5.203 1.00 0.58 H new ATOM 0 HD2 LYS A 19 -7.391 4.553 6.615 1.00 1.26 H new ATOM 0 HD3 LYS A 19 -7.358 2.913 5.996 1.00 1.26 H new ATOM 0 HE2 LYS A 19 -5.092 2.584 6.941 1.00 1.57 H new ATOM 0 HE3 LYS A 19 -5.083 4.236 7.526 1.00 1.57 H new ATOM 0 HZ1 LYS A 19 -5.687 2.691 9.272 1.00 2.18 H new ATOM 0 HZ2 LYS A 19 -6.994 3.720 8.930 1.00 2.18 H new ATOM 0 HZ3 LYS A 19 -7.002 2.119 8.363 1.00 2.18 H new HETATM 294 CA 4PH A 20 -5.082 2.227 0.524 1.00 0.25 C HETATM 295 CB 4PH A 20 -5.976 1.284 -0.284 1.00 0.25 C HETATM 296 CG 4PH A 20 -5.235 0.225 -1.039 1.00 0.29 C HETATM 297 CD2 4PH A 20 -4.599 -0.804 -0.368 1.00 1.22 C HETATM 298 CD1 4PH A 20 -5.181 0.255 -2.421 1.00 1.23 C HETATM 299 CE2 4PH A 20 -3.917 -1.782 -1.061 1.00 1.24 C HETATM 300 CE1 4PH A 20 -4.501 -0.722 -3.121 1.00 1.24 C HETATM 301 CZ 4PH A 20 -3.871 -1.738 -2.436 1.00 0.38 C HETATM 302 C 4PH A 20 -4.071 2.932 -0.379 1.00 0.25 C HETATM 303 C33 4PH A 20 -3.170 -2.710 -3.132 1.00 0.43 C HETATM 304 O 4PH A 20 -2.909 2.543 -0.439 1.00 0.28 O HETATM 305 N 4PH A 20 -5.908 3.201 1.217 1.00 0.24 N HETATM 0 H33B 4PH A 20 -2.123 -2.689 -2.830 1.00 0.43 H new HETATM 0 H33A 4PH A 20 -3.592 -3.691 -2.912 1.00 0.43 H new HETATM 0 HE2 4PH A 20 -3.416 -2.586 -0.522 1.00 1.24 H new HETATM 0 HE1 4PH A 20 -4.463 -0.690 -4.210 1.00 1.24 H new HETATM 0 HD2 4PH A 20 -4.637 -0.842 0.721 1.00 1.22 H new HETATM 0 HD1 4PH A 20 -5.680 1.058 -2.963 1.00 1.23 H new HETATM 0 HB3 4PH A 20 -6.682 0.803 0.393 1.00 0.25 H new HETATM 0 HB2 4PH A 20 -6.562 1.874 -0.989 1.00 0.25 H new HETATM 0 HA 4PH A 20 -4.524 1.641 1.254 1.00 0.25 H new HETATM 0 H33 4PH A 20 -3.243 -2.516 -4.202 1.00 0.43 H new HETATM 0 H 4PH A 20 -6.922 3.175 1.114 1.00 0.24 H new ATOM 317 N GLN A 21 -4.513 3.982 -1.065 1.00 0.26 N ATOM 318 CA GLN A 21 -3.622 4.772 -1.909 1.00 0.30 C ATOM 319 C GLN A 21 -2.500 5.398 -1.087 1.00 0.31 C ATOM 320 O GLN A 21 -1.359 5.482 -1.542 1.00 0.34 O ATOM 321 CB GLN A 21 -4.401 5.856 -2.652 1.00 0.35 C ATOM 322 CG GLN A 21 -5.309 5.299 -3.730 1.00 0.40 C ATOM 323 CD GLN A 21 -4.531 4.606 -4.829 1.00 0.49 C ATOM 324 OE1 GLN A 21 -4.268 3.323 -4.651 1.00 0.63 O flip ATOM 325 NE2 GLN A 21 -4.156 5.223 -5.824 1.00 0.55 N flip ATOM 0 H GLN A 21 -5.480 4.305 -1.053 1.00 0.26 H new ATOM 0 HA GLN A 21 -3.175 4.100 -2.642 1.00 0.30 H new ATOM 0 HB2 GLN A 21 -4.999 6.421 -1.937 1.00 0.35 H new ATOM 0 HB3 GLN A 21 -3.698 6.556 -3.103 1.00 0.35 H new ATOM 0 HG2 GLN A 21 -6.011 4.594 -3.284 1.00 0.40 H new ATOM 0 HG3 GLN A 21 -5.900 6.108 -4.160 1.00 0.40 H new ATOM 0 HE21 GLN A 21 -4.379 6.213 -5.924 1.00 0.55 H new ATOM 0 HE22 GLN A 21 -3.621 4.745 -6.549 1.00 0.55 H new ATOM 334 N ALA A 22 -2.826 5.815 0.128 1.00 0.33 N ATOM 335 CA ALA A 22 -1.835 6.372 1.032 1.00 0.38 C ATOM 336 C ALA A 22 -0.847 5.294 1.460 1.00 0.36 C ATOM 337 O ALA A 22 0.352 5.546 1.596 1.00 0.39 O ATOM 338 CB ALA A 22 -2.517 6.979 2.242 1.00 0.47 C ATOM 0 H ALA A 22 -3.771 5.777 0.509 1.00 0.33 H new ATOM 0 HA ALA A 22 -1.285 7.157 0.513 1.00 0.38 H new ATOM 0 HB1 ALA A 22 -1.765 7.394 2.913 1.00 0.47 H new ATOM 0 HB2 ALA A 22 -3.192 7.771 1.920 1.00 0.47 H new ATOM 0 HB3 ALA A 22 -3.085 6.209 2.764 1.00 0.47 H new ATOM 344 N ASP A 23 -1.360 4.086 1.654 1.00 0.35 N ATOM 345 CA ASP A 23 -0.530 2.945 2.015 1.00 0.39 C ATOM 346 C ASP A 23 0.420 2.605 0.867 1.00 0.33 C ATOM 347 O ASP A 23 1.583 2.262 1.088 1.00 0.37 O ATOM 348 CB ASP A 23 -1.409 1.738 2.366 1.00 0.47 C ATOM 349 CG ASP A 23 -0.652 0.659 3.113 1.00 0.52 C ATOM 350 OD1 ASP A 23 -0.575 0.744 4.359 1.00 0.66 O ATOM 351 OD2 ASP A 23 -0.144 -0.284 2.474 1.00 0.59 O ATOM 0 H ASP A 23 -2.353 3.871 1.567 1.00 0.35 H new ATOM 0 HA ASP A 23 0.064 3.202 2.892 1.00 0.39 H new ATOM 0 HB2 ASP A 23 -2.251 2.071 2.973 1.00 0.47 H new ATOM 0 HB3 ASP A 23 -1.823 1.317 1.450 1.00 0.47 H new ATOM 356 N LEU A 24 -0.077 2.727 -0.365 1.00 0.29 N ATOM 357 CA LEU A 24 0.756 2.539 -1.549 1.00 0.29 C ATOM 358 C LEU A 24 1.810 3.627 -1.646 1.00 0.27 C ATOM 359 O LEU A 24 2.950 3.358 -2.012 1.00 0.28 O ATOM 360 CB LEU A 24 -0.078 2.518 -2.837 1.00 0.34 C ATOM 361 CG LEU A 24 -0.644 1.155 -3.248 1.00 0.43 C ATOM 362 CD1 LEU A 24 0.474 0.209 -3.667 1.00 0.84 C ATOM 363 CD2 LEU A 24 -1.451 0.544 -2.121 1.00 0.80 C ATOM 0 H LEU A 24 -1.051 2.955 -0.566 1.00 0.29 H new ATOM 0 HA LEU A 24 1.245 1.571 -1.442 1.00 0.29 H new ATOM 0 HB2 LEU A 24 -0.909 3.214 -2.720 1.00 0.34 H new ATOM 0 HB3 LEU A 24 0.540 2.894 -3.653 1.00 0.34 H new ATOM 0 HG LEU A 24 -1.304 1.311 -4.101 1.00 0.43 H new ATOM 0 HD11 LEU A 24 0.048 -0.752 -3.955 1.00 0.84 H new ATOM 0 HD12 LEU A 24 1.013 0.635 -4.513 1.00 0.84 H new ATOM 0 HD13 LEU A 24 1.162 0.067 -2.833 1.00 0.84 H new ATOM 0 HD21 LEU A 24 -1.843 -0.423 -2.437 1.00 0.80 H new ATOM 0 HD22 LEU A 24 -0.813 0.410 -1.248 1.00 0.80 H new ATOM 0 HD23 LEU A 24 -2.279 1.205 -1.867 1.00 0.80 H new ATOM 375 N ALA A 25 1.428 4.850 -1.314 1.00 0.30 N ATOM 376 CA ALA A 25 2.356 5.971 -1.334 1.00 0.35 C ATOM 377 C ALA A 25 3.516 5.727 -0.375 1.00 0.34 C ATOM 378 O ALA A 25 4.660 6.082 -0.661 1.00 0.39 O ATOM 379 CB ALA A 25 1.632 7.258 -0.982 1.00 0.42 C ATOM 0 H ALA A 25 0.480 5.093 -1.027 1.00 0.30 H new ATOM 0 HA ALA A 25 2.763 6.066 -2.341 1.00 0.35 H new ATOM 0 HB1 ALA A 25 2.337 8.089 -1.000 1.00 0.42 H new ATOM 0 HB2 ALA A 25 0.839 7.439 -1.707 1.00 0.42 H new ATOM 0 HB3 ALA A 25 1.200 7.171 0.015 1.00 0.42 H new ATOM 385 N LYS A 26 3.217 5.108 0.760 1.00 0.34 N ATOM 386 CA LYS A 26 4.248 4.753 1.722 1.00 0.38 C ATOM 387 C LYS A 26 5.114 3.621 1.178 1.00 0.30 C ATOM 388 O LYS A 26 6.339 3.644 1.307 1.00 0.32 O ATOM 389 CB LYS A 26 3.622 4.344 3.061 1.00 0.48 C ATOM 390 CG LYS A 26 2.872 5.471 3.757 1.00 0.64 C ATOM 391 CD LYS A 26 3.773 6.669 4.005 1.00 1.38 C ATOM 392 CE LYS A 26 3.060 7.761 4.784 1.00 1.84 C ATOM 393 NZ LYS A 26 3.911 8.970 4.939 1.00 2.44 N ATOM 0 H LYS A 26 2.271 4.843 1.035 1.00 0.34 H new ATOM 0 HA LYS A 26 4.877 5.628 1.888 1.00 0.38 H new ATOM 0 HB2 LYS A 26 2.937 3.513 2.893 1.00 0.48 H new ATOM 0 HB3 LYS A 26 4.408 3.980 3.723 1.00 0.48 H new ATOM 0 HG2 LYS A 26 2.021 5.774 3.147 1.00 0.64 H new ATOM 0 HG3 LYS A 26 2.472 5.112 4.706 1.00 0.64 H new ATOM 0 HD2 LYS A 26 4.659 6.350 4.555 1.00 1.38 H new ATOM 0 HD3 LYS A 26 4.117 7.069 3.051 1.00 1.38 H new ATOM 0 HE2 LYS A 26 2.136 8.029 4.272 1.00 1.84 H new ATOM 0 HE3 LYS A 26 2.781 7.384 5.768 1.00 1.84 H new ATOM 0 HZ1 LYS A 26 3.391 9.694 5.476 1.00 2.44 H new ATOM 0 HZ2 LYS A 26 4.781 8.719 5.450 1.00 2.44 H new ATOM 0 HZ3 LYS A 26 4.156 9.345 4.000 1.00 2.44 H new HETATM 407 CA 4PH A 27 5.145 1.488 -0.014 1.00 0.24 C HETATM 408 CB 4PH A 27 4.112 0.456 -0.488 1.00 0.29 C HETATM 409 CG 4PH A 27 4.672 -0.633 -1.363 1.00 0.31 C HETATM 410 CD2 4PH A 27 4.274 -0.738 -2.687 1.00 0.33 C HETATM 411 CD1 4PH A 27 5.583 -1.553 -0.866 1.00 0.37 C HETATM 412 CE2 4PH A 27 4.775 -1.735 -3.499 1.00 0.40 C HETATM 413 CE1 4PH A 27 6.085 -2.554 -1.676 1.00 0.43 C HETATM 414 CZ 4PH A 27 5.679 -2.638 -2.990 1.00 0.44 C HETATM 415 C 4PH A 27 6.068 1.882 -1.167 1.00 0.18 C HETATM 416 C33 4PH A 27 6.183 -3.641 -3.804 1.00 0.52 C HETATM 417 O 4PH A 27 7.229 1.481 -1.201 1.00 0.20 O HETATM 418 N 4PH A 27 4.462 2.650 0.550 1.00 0.25 N HETATM 0 H33B 4PH A 27 5.364 -4.262 -4.166 1.00 0.52 H new HETATM 0 H33A 4PH A 27 6.703 -3.195 -4.652 1.00 0.52 H new HETATM 0 HE2 4PH A 27 4.456 -1.807 -4.539 1.00 0.40 H new HETATM 0 HE1 4PH A 27 6.799 -3.274 -1.277 1.00 0.43 H new HETATM 0 HD2 4PH A 27 3.556 -0.024 -3.092 1.00 0.33 H new HETATM 0 HD1 4PH A 27 5.906 -1.486 0.173 1.00 0.37 H new HETATM 0 HB3 4PH A 27 3.647 -0.001 0.385 1.00 0.29 H new HETATM 0 HB2 4PH A 27 3.324 0.974 -1.034 1.00 0.29 H new HETATM 0 HA 4PH A 27 5.764 1.048 0.768 1.00 0.24 H new HETATM 0 H33 4PH A 27 6.880 -4.256 -3.234 1.00 0.52 H new HETATM 0 H 4PH A 27 3.443 2.678 0.580 1.00 0.25 H new ATOM 430 N GLN A 28 5.548 2.671 -2.099 1.00 0.18 N ATOM 431 CA GLN A 28 6.297 3.051 -3.293 1.00 0.23 C ATOM 432 C GLN A 28 7.588 3.779 -2.932 1.00 0.23 C ATOM 433 O GLN A 28 8.647 3.499 -3.498 1.00 0.31 O ATOM 434 CB GLN A 28 5.436 3.925 -4.211 1.00 0.32 C ATOM 435 CG GLN A 28 4.256 3.185 -4.831 1.00 0.39 C ATOM 436 CD GLN A 28 4.686 2.044 -5.731 1.00 1.11 C ATOM 437 OE1 GLN A 28 5.755 2.085 -6.341 1.00 1.85 O ATOM 438 NE2 GLN A 28 3.851 1.023 -5.834 1.00 1.75 N ATOM 0 H GLN A 28 4.607 3.062 -2.052 1.00 0.18 H new ATOM 0 HA GLN A 28 6.563 2.136 -3.822 1.00 0.23 H new ATOM 0 HB2 GLN A 28 5.062 4.776 -3.642 1.00 0.32 H new ATOM 0 HB3 GLN A 28 6.062 4.326 -5.008 1.00 0.32 H new ATOM 0 HG2 GLN A 28 3.620 2.795 -4.037 1.00 0.39 H new ATOM 0 HG3 GLN A 28 3.654 3.888 -5.406 1.00 0.39 H new ATOM 0 HE21 GLN A 28 2.975 1.026 -5.312 1.00 1.75 H new ATOM 0 HE22 GLN A 28 4.084 0.233 -6.435 1.00 1.75 H new ATOM 447 N LYS A 29 7.500 4.692 -1.973 1.00 0.23 N ATOM 448 CA LYS A 29 8.655 5.472 -1.555 1.00 0.30 C ATOM 449 C LYS A 29 9.667 4.598 -0.818 1.00 0.25 C ATOM 450 O LYS A 29 10.874 4.696 -1.050 1.00 0.31 O ATOM 451 CB LYS A 29 8.218 6.633 -0.659 1.00 0.43 C ATOM 452 CG LYS A 29 9.368 7.519 -0.213 1.00 0.56 C ATOM 453 CD LYS A 29 8.910 8.573 0.779 1.00 1.39 C ATOM 454 CE LYS A 29 10.063 9.454 1.229 1.00 1.98 C ATOM 455 NZ LYS A 29 11.156 8.666 1.855 1.00 2.62 N ATOM 0 H LYS A 29 6.640 4.910 -1.470 1.00 0.23 H new ATOM 0 HA LYS A 29 9.132 5.873 -2.449 1.00 0.30 H new ATOM 0 HB2 LYS A 29 7.488 7.240 -1.195 1.00 0.43 H new ATOM 0 HB3 LYS A 29 7.715 6.233 0.221 1.00 0.43 H new ATOM 0 HG2 LYS A 29 10.146 6.905 0.241 1.00 0.56 H new ATOM 0 HG3 LYS A 29 9.812 8.005 -1.082 1.00 0.56 H new ATOM 0 HD2 LYS A 29 8.136 9.190 0.324 1.00 1.39 H new ATOM 0 HD3 LYS A 29 8.462 8.088 1.646 1.00 1.39 H new ATOM 0 HE2 LYS A 29 10.456 10.002 0.373 1.00 1.98 H new ATOM 0 HE3 LYS A 29 9.697 10.194 1.940 1.00 1.98 H new ATOM 0 HZ1 LYS A 29 11.804 9.308 2.355 1.00 2.62 H new ATOM 0 HZ2 LYS A 29 10.751 7.987 2.531 1.00 2.62 H new ATOM 0 HZ3 LYS A 29 11.679 8.151 1.118 1.00 2.62 H new ATOM 469 N ASP A 30 9.171 3.733 0.058 1.00 0.23 N ATOM 470 CA ASP A 30 10.042 2.869 0.849 1.00 0.30 C ATOM 471 C ASP A 30 10.735 1.852 -0.058 1.00 0.30 C ATOM 472 O ASP A 30 11.884 1.472 0.179 1.00 0.38 O ATOM 473 CB ASP A 30 9.238 2.153 1.944 1.00 0.41 C ATOM 474 CG ASP A 30 10.094 1.734 3.129 1.00 0.55 C ATOM 475 OD1 ASP A 30 10.333 2.575 4.019 1.00 0.73 O ATOM 476 OD2 ASP A 30 10.513 0.561 3.198 1.00 0.67 O ATOM 0 H ASP A 30 8.175 3.610 0.239 1.00 0.23 H new ATOM 0 HA ASP A 30 10.802 3.484 1.330 1.00 0.30 H new ATOM 0 HB2 ASP A 30 8.442 2.811 2.292 1.00 0.41 H new ATOM 0 HB3 ASP A 30 8.759 1.271 1.518 1.00 0.41 H new ATOM 481 N LEU A 31 10.033 1.437 -1.112 1.00 0.26 N ATOM 482 CA LEU A 31 10.574 0.490 -2.081 1.00 0.35 C ATOM 483 C LEU A 31 11.685 1.162 -2.888 1.00 0.38 C ATOM 484 O LEU A 31 12.715 0.554 -3.173 1.00 0.47 O ATOM 485 CB LEU A 31 9.445 -0.003 -3.007 1.00 0.38 C ATOM 486 CG LEU A 31 9.623 -1.397 -3.638 1.00 0.55 C ATOM 487 CD1 LEU A 31 10.838 -1.460 -4.547 1.00 0.71 C ATOM 488 CD2 LEU A 31 9.720 -2.457 -2.554 1.00 1.09 C ATOM 0 H LEU A 31 9.082 1.745 -1.315 1.00 0.26 H new ATOM 0 HA LEU A 31 10.996 -0.370 -1.561 1.00 0.35 H new ATOM 0 HB2 LEU A 31 8.515 -0.004 -2.438 1.00 0.38 H new ATOM 0 HB3 LEU A 31 9.325 0.722 -3.812 1.00 0.38 H new ATOM 0 HG LEU A 31 8.745 -1.591 -4.254 1.00 0.55 H new ATOM 0 HD11 LEU A 31 10.925 -2.461 -4.970 1.00 0.71 H new ATOM 0 HD12 LEU A 31 10.728 -0.734 -5.353 1.00 0.71 H new ATOM 0 HD13 LEU A 31 11.735 -1.230 -3.972 1.00 0.71 H new ATOM 0 HD21 LEU A 31 9.846 -3.437 -3.014 1.00 1.09 H new ATOM 0 HD22 LEU A 31 10.576 -2.245 -1.913 1.00 1.09 H new ATOM 0 HD23 LEU A 31 8.808 -2.451 -1.956 1.00 1.09 H new ATOM 500 N ALA A 32 11.472 2.428 -3.230 1.00 0.38 N ATOM 501 CA ALA A 32 12.453 3.205 -3.976 1.00 0.47 C ATOM 502 C ALA A 32 13.754 3.348 -3.192 1.00 0.48 C ATOM 503 O ALA A 32 14.846 3.327 -3.763 1.00 0.59 O ATOM 504 CB ALA A 32 11.886 4.573 -4.311 1.00 0.54 C ATOM 0 H ALA A 32 10.621 2.941 -3.000 1.00 0.38 H new ATOM 0 HA ALA A 32 12.676 2.675 -4.902 1.00 0.47 H new ATOM 0 HB1 ALA A 32 12.626 5.147 -4.869 1.00 0.54 H new ATOM 0 HB2 ALA A 32 10.987 4.456 -4.916 1.00 0.54 H new ATOM 0 HB3 ALA A 32 11.638 5.100 -3.389 1.00 0.54 H new ATOM 510 N ASP A 33 13.628 3.505 -1.880 1.00 0.44 N ATOM 511 CA ASP A 33 14.794 3.596 -1.005 1.00 0.54 C ATOM 512 C ASP A 33 15.476 2.238 -0.868 1.00 0.58 C ATOM 513 O ASP A 33 16.679 2.153 -0.619 1.00 0.72 O ATOM 514 CB ASP A 33 14.399 4.123 0.378 1.00 0.61 C ATOM 515 CG ASP A 33 15.585 4.214 1.319 1.00 0.77 C ATOM 516 OD1 ASP A 33 16.487 5.040 1.066 1.00 0.92 O ATOM 517 OD2 ASP A 33 15.620 3.466 2.319 1.00 0.82 O ATOM 0 H ASP A 33 12.732 3.572 -1.397 1.00 0.44 H new ATOM 0 HA ASP A 33 15.495 4.296 -1.458 1.00 0.54 H new ATOM 0 HB2 ASP A 33 13.945 5.108 0.273 1.00 0.61 H new ATOM 0 HB3 ASP A 33 13.643 3.468 0.812 1.00 0.61 H new HETATM 522 CA 4PH A 34 15.219 -0.176 -0.959 1.00 0.64 C HETATM 523 CB 4PH A 34 14.099 -1.136 -0.544 1.00 0.63 C HETATM 524 CG 4PH A 34 14.572 -2.514 -0.164 1.00 0.76 C HETATM 525 CD2 4PH A 34 14.175 -3.628 -0.891 1.00 1.65 C HETATM 526 CD1 4PH A 34 15.396 -2.696 0.932 1.00 1.21 C HETATM 527 CE2 4PH A 34 14.599 -4.894 -0.533 1.00 1.77 C HETATM 528 CE1 4PH A 34 15.823 -3.959 1.296 1.00 1.26 C HETATM 529 CZ 4PH A 34 15.420 -5.054 0.562 1.00 1.04 C HETATM 530 C 4PH A 34 15.822 -0.597 -2.297 1.00 0.74 C HETATM 531 C33 4PH A 34 15.841 -6.326 0.929 1.00 1.19 C HETATM 532 O 4PH A 34 15.256 -1.410 -3.029 1.00 1.40 O HETATM 533 N 4PH A 34 14.702 1.179 -1.050 1.00 0.53 N HETATM 0 H33B 4PH A 34 14.973 -6.945 1.156 1.00 1.19 H new HETATM 0 H33A 4PH A 34 16.402 -6.774 0.109 1.00 1.19 H new HETATM 0 HE2 4PH A 34 14.285 -5.761 -1.114 1.00 1.77 H new HETATM 0 HE1 4PH A 34 16.475 -4.089 2.159 1.00 1.26 H new HETATM 0 HD2 4PH A 34 13.521 -3.503 -1.754 1.00 1.65 H new HETATM 0 HD1 4PH A 34 15.713 -1.832 1.516 1.00 1.21 H new HETATM 0 HB3 4PH A 34 13.561 -0.704 0.300 1.00 0.63 H new HETATM 0 HB2 4PH A 34 13.388 -1.223 -1.366 1.00 0.63 H new HETATM 0 HA 4PH A 34 16.003 -0.210 -0.202 1.00 0.64 H new HETATM 0 H33 4PH A 34 16.478 -6.258 1.811 1.00 1.19 H new HETATM 0 H 4PH A 34 13.720 1.365 -0.847 1.00 0.53 H new HETATM 545 N NH2 A 35 16.970 -0.026 -2.621 1.00 1.30 N TER 548 NH2 A 35