USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=8 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 33:sc= 0.173 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= -0.0288 (180deg=-0.222) USER MOD Single : A 11 ASN : amide:sc= -3.95! C(o=-4!,f=-3.8!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.03) USER MOD Single : A 19 LYS NZ :NH3+ 169:sc=-0.00658 (180deg=-0.123) USER MOD Single : A 21 GLN : amide:sc= -0.304 X(o=-0.3,f=-0.14) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN :FLIP amide:sc= 0 F(o=-1.1,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 156:sc= -0.474 (180deg=-1.4) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 13.692 -6.094 4.608 1.00 1.48 C HETATM 2 O ACE A 0 13.164 -6.301 5.702 1.00 1.69 O HETATM 3 CH3 ACE A 0 14.649 -4.952 4.416 1.00 1.47 C HETATM 0 H1 ACE A 0 15.619 -5.339 4.104 1.00 1.47 H new HETATM 0 H2 ACE A 0 14.263 -4.279 3.650 1.00 1.47 H new HETATM 0 H3 ACE A 0 14.760 -4.408 5.354 1.00 1.47 H new ATOM 7 N PRO A 1 13.443 -6.867 3.544 1.00 1.47 N ATOM 8 CA PRO A 1 12.781 -6.365 2.334 1.00 1.26 C ATOM 9 C PRO A 1 11.380 -5.833 2.632 1.00 1.14 C ATOM 10 O PRO A 1 10.652 -6.413 3.441 1.00 1.30 O ATOM 11 CB PRO A 1 12.705 -7.598 1.423 1.00 1.51 C ATOM 12 CG PRO A 1 13.721 -8.550 1.955 1.00 1.89 C ATOM 13 CD PRO A 1 13.792 -8.291 3.435 1.00 1.79 C ATOM 0 HA PRO A 1 13.321 -5.530 1.888 1.00 1.26 H new ATOM 0 HB2 PRO A 1 11.708 -8.038 1.441 1.00 1.51 H new ATOM 0 HB3 PRO A 1 12.919 -7.334 0.387 1.00 1.51 H new ATOM 0 HG2 PRO A 1 13.434 -9.582 1.752 1.00 1.89 H new ATOM 0 HG3 PRO A 1 14.691 -8.391 1.483 1.00 1.89 H new ATOM 0 HD2 PRO A 1 13.094 -8.920 3.988 1.00 1.79 H new ATOM 0 HD3 PRO A 1 14.787 -8.493 3.832 1.00 1.79 H new ATOM 21 N PRO A 2 10.987 -4.724 1.986 1.00 0.93 N ATOM 22 CA PRO A 2 9.683 -4.098 2.224 1.00 0.86 C ATOM 23 C PRO A 2 8.522 -4.977 1.761 1.00 0.85 C ATOM 24 O PRO A 2 8.506 -5.458 0.625 1.00 0.90 O ATOM 25 CB PRO A 2 9.740 -2.802 1.404 1.00 0.75 C ATOM 26 CG PRO A 2 10.820 -2.999 0.398 1.00 0.85 C ATOM 27 CD PRO A 2 11.784 -3.999 0.981 1.00 0.86 C ATOM 0 HA PRO A 2 9.506 -3.930 3.286 1.00 0.86 H new ATOM 0 HB2 PRO A 2 8.785 -2.606 0.917 1.00 0.75 H new ATOM 0 HB3 PRO A 2 9.954 -1.945 2.043 1.00 0.75 H new ATOM 0 HG2 PRO A 2 10.409 -3.363 -0.544 1.00 0.85 H new ATOM 0 HG3 PRO A 2 11.324 -2.057 0.183 1.00 0.85 H new ATOM 0 HD2 PRO A 2 12.170 -4.673 0.216 1.00 0.86 H new ATOM 0 HD3 PRO A 2 12.644 -3.506 1.434 1.00 0.86 H new ATOM 35 N THR A 3 7.563 -5.195 2.647 1.00 0.97 N ATOM 36 CA THR A 3 6.393 -5.995 2.329 1.00 1.05 C ATOM 37 C THR A 3 5.315 -5.141 1.675 1.00 0.79 C ATOM 38 O THR A 3 4.879 -4.139 2.245 1.00 0.75 O ATOM 39 CB THR A 3 5.819 -6.654 3.597 1.00 1.39 C ATOM 40 OG1 THR A 3 5.655 -5.665 4.626 1.00 1.47 O ATOM 41 CG2 THR A 3 6.731 -7.764 4.092 1.00 1.71 C ATOM 0 H THR A 3 7.574 -4.826 3.598 1.00 0.97 H new ATOM 0 HA THR A 3 6.706 -6.772 1.632 1.00 1.05 H new ATOM 0 HB THR A 3 4.851 -7.089 3.350 1.00 1.39 H new ATOM 0 HG1 THR A 3 5.427 -4.803 4.218 1.00 1.47 H new ATOM 0 HG21 THR A 3 6.304 -8.214 4.988 1.00 1.71 H new ATOM 0 HG22 THR A 3 6.832 -8.524 3.318 1.00 1.71 H new ATOM 0 HG23 THR A 3 7.712 -7.351 4.326 1.00 1.71 H new ATOM 49 N LYS A 4 4.905 -5.524 0.472 1.00 0.76 N ATOM 50 CA LYS A 4 3.841 -4.812 -0.226 1.00 0.63 C ATOM 51 C LYS A 4 2.509 -4.995 0.506 1.00 0.57 C ATOM 52 O LYS A 4 2.255 -6.050 1.096 1.00 0.69 O ATOM 53 CB LYS A 4 3.707 -5.295 -1.681 1.00 0.83 C ATOM 54 CG LYS A 4 3.162 -6.705 -1.808 1.00 1.02 C ATOM 55 CD LYS A 4 3.015 -7.132 -3.260 1.00 1.29 C ATOM 56 CE LYS A 4 1.956 -6.315 -3.986 1.00 1.72 C ATOM 57 NZ LYS A 4 1.717 -6.816 -5.366 1.00 1.84 N ATOM 0 H LYS A 4 5.290 -6.319 -0.038 1.00 0.76 H new ATOM 0 HA LYS A 4 4.102 -3.754 -0.239 1.00 0.63 H new ATOM 0 HB2 LYS A 4 3.052 -4.612 -2.222 1.00 0.83 H new ATOM 0 HB3 LYS A 4 4.684 -5.248 -2.161 1.00 0.83 H new ATOM 0 HG2 LYS A 4 3.827 -7.398 -1.292 1.00 1.02 H new ATOM 0 HG3 LYS A 4 2.193 -6.765 -1.313 1.00 1.02 H new ATOM 0 HD2 LYS A 4 3.972 -7.021 -3.770 1.00 1.29 H new ATOM 0 HD3 LYS A 4 2.751 -8.189 -3.303 1.00 1.29 H new ATOM 0 HE2 LYS A 4 1.024 -6.346 -3.422 1.00 1.72 H new ATOM 0 HE3 LYS A 4 2.268 -5.272 -4.028 1.00 1.72 H new ATOM 0 HZ1 LYS A 4 0.989 -6.233 -5.826 1.00 1.84 H new ATOM 0 HZ2 LYS A 4 2.600 -6.762 -5.913 1.00 1.84 H new ATOM 0 HZ3 LYS A 4 1.394 -7.804 -5.326 1.00 1.84 H new ATOM 71 N PRO A 5 1.656 -3.959 0.499 1.00 0.52 N ATOM 72 CA PRO A 5 0.328 -4.024 1.119 1.00 0.58 C ATOM 73 C PRO A 5 -0.585 -5.044 0.436 1.00 0.52 C ATOM 74 O PRO A 5 -0.383 -5.391 -0.729 1.00 0.52 O ATOM 75 CB PRO A 5 -0.220 -2.605 0.943 1.00 0.70 C ATOM 76 CG PRO A 5 0.572 -2.001 -0.160 1.00 0.71 C ATOM 77 CD PRO A 5 1.927 -2.637 -0.096 1.00 0.62 C ATOM 0 HA PRO A 5 0.380 -4.346 2.159 1.00 0.58 H new ATOM 0 HB2 PRO A 5 -1.282 -2.623 0.698 1.00 0.70 H new ATOM 0 HB3 PRO A 5 -0.115 -2.028 1.862 1.00 0.70 H new ATOM 0 HG2 PRO A 5 0.100 -2.186 -1.125 1.00 0.71 H new ATOM 0 HG3 PRO A 5 0.643 -0.920 -0.042 1.00 0.71 H new ATOM 0 HD2 PRO A 5 2.376 -2.726 -1.085 1.00 0.62 H new ATOM 0 HD3 PRO A 5 2.616 -2.055 0.516 1.00 0.62 H new ATOM 85 N THR A 6 -1.581 -5.523 1.168 1.00 0.61 N ATOM 86 CA THR A 6 -2.490 -6.538 0.654 1.00 0.65 C ATOM 87 C THR A 6 -3.687 -5.902 -0.065 1.00 0.49 C ATOM 88 O THR A 6 -4.282 -4.935 0.420 1.00 0.44 O ATOM 89 CB THR A 6 -2.977 -7.480 1.784 1.00 0.88 C ATOM 90 OG1 THR A 6 -3.705 -8.583 1.235 1.00 1.00 O ATOM 91 CG2 THR A 6 -3.857 -6.745 2.785 1.00 0.96 C ATOM 0 H THR A 6 -1.780 -5.224 2.123 1.00 0.61 H new ATOM 0 HA THR A 6 -1.934 -7.133 -0.071 1.00 0.65 H new ATOM 0 HB THR A 6 -2.092 -7.846 2.305 1.00 0.88 H new ATOM 0 HG1 THR A 6 -4.005 -9.170 1.960 1.00 1.00 H new ATOM 0 HG21 THR A 6 -4.180 -7.437 3.563 1.00 0.96 H new ATOM 0 HG22 THR A 6 -3.292 -5.930 3.237 1.00 0.96 H new ATOM 0 HG23 THR A 6 -4.731 -6.341 2.274 1.00 0.96 H new ATOM 99 N LYS A 7 -4.013 -6.450 -1.233 1.00 0.49 N ATOM 100 CA LYS A 7 -5.100 -5.939 -2.072 1.00 0.41 C ATOM 101 C LYS A 7 -6.467 -6.115 -1.414 1.00 0.34 C ATOM 102 O LYS A 7 -6.851 -7.229 -1.051 1.00 0.44 O ATOM 103 CB LYS A 7 -5.098 -6.654 -3.426 1.00 0.55 C ATOM 104 CG LYS A 7 -3.850 -6.405 -4.263 1.00 0.75 C ATOM 105 CD LYS A 7 -3.760 -4.966 -4.762 1.00 0.94 C ATOM 106 CE LYS A 7 -4.941 -4.598 -5.647 1.00 1.39 C ATOM 107 NZ LYS A 7 -5.055 -5.497 -6.824 1.00 1.88 N ATOM 0 H LYS A 7 -3.533 -7.260 -1.626 1.00 0.49 H new ATOM 0 HA LYS A 7 -4.926 -4.872 -2.209 1.00 0.41 H new ATOM 0 HB2 LYS A 7 -5.201 -7.726 -3.258 1.00 0.55 H new ATOM 0 HB3 LYS A 7 -5.972 -6.335 -3.994 1.00 0.55 H new ATOM 0 HG2 LYS A 7 -2.966 -6.636 -3.669 1.00 0.75 H new ATOM 0 HG3 LYS A 7 -3.847 -7.083 -5.116 1.00 0.75 H new ATOM 0 HD2 LYS A 7 -3.720 -4.288 -3.910 1.00 0.94 H new ATOM 0 HD3 LYS A 7 -2.833 -4.832 -5.319 1.00 0.94 H new ATOM 0 HE2 LYS A 7 -5.860 -4.646 -5.063 1.00 1.39 H new ATOM 0 HE3 LYS A 7 -4.833 -3.568 -5.987 1.00 1.39 H new ATOM 0 HZ1 LYS A 7 -5.735 -5.097 -7.502 1.00 1.88 H new ATOM 0 HZ2 LYS A 7 -4.125 -5.590 -7.281 1.00 1.88 H new ATOM 0 HZ3 LYS A 7 -5.384 -6.434 -6.515 1.00 1.88 H new ATOM 121 N PRO A 8 -7.213 -5.014 -1.245 1.00 0.32 N ATOM 122 CA PRO A 8 -8.593 -5.059 -0.761 1.00 0.36 C ATOM 123 C PRO A 8 -9.542 -5.636 -1.809 1.00 0.31 C ATOM 124 O PRO A 8 -9.493 -5.253 -2.979 1.00 0.35 O ATOM 125 CB PRO A 8 -8.941 -3.586 -0.496 1.00 0.51 C ATOM 126 CG PRO A 8 -7.655 -2.836 -0.575 1.00 0.57 C ATOM 127 CD PRO A 8 -6.770 -3.633 -1.488 1.00 0.44 C ATOM 0 HA PRO A 8 -8.692 -5.696 0.118 1.00 0.36 H new ATOM 0 HB2 PRO A 8 -9.654 -3.216 -1.233 1.00 0.51 H new ATOM 0 HB3 PRO A 8 -9.403 -3.465 0.484 1.00 0.51 H new ATOM 0 HG2 PRO A 8 -7.813 -1.830 -0.964 1.00 0.57 H new ATOM 0 HG3 PRO A 8 -7.204 -2.729 0.411 1.00 0.57 H new ATOM 0 HD2 PRO A 8 -6.899 -3.344 -2.531 1.00 0.44 H new ATOM 0 HD3 PRO A 8 -5.715 -3.498 -1.248 1.00 0.44 H new ATOM 135 N GLY A 9 -10.389 -6.566 -1.398 1.00 0.32 N ATOM 136 CA GLY A 9 -11.358 -7.128 -2.317 1.00 0.36 C ATOM 137 C GLY A 9 -12.732 -6.524 -2.130 1.00 0.34 C ATOM 138 O GLY A 9 -13.199 -5.740 -2.955 1.00 0.36 O ATOM 0 H GLY A 9 -10.424 -6.941 -0.450 1.00 0.32 H new ATOM 0 HA2 GLY A 9 -11.025 -6.962 -3.341 1.00 0.36 H new ATOM 0 HA3 GLY A 9 -11.413 -8.207 -2.171 1.00 0.36 H new ATOM 142 N ASP A 10 -13.368 -6.871 -1.023 1.00 0.45 N ATOM 143 CA ASP A 10 -14.684 -6.343 -0.695 1.00 0.55 C ATOM 144 C ASP A 10 -14.540 -5.021 0.040 1.00 0.51 C ATOM 145 O ASP A 10 -15.401 -4.148 -0.049 1.00 0.57 O ATOM 146 CB ASP A 10 -15.476 -7.332 0.166 1.00 0.77 C ATOM 147 CG ASP A 10 -15.781 -8.628 -0.555 1.00 1.58 C ATOM 148 OD1 ASP A 10 -16.832 -8.704 -1.229 1.00 2.10 O ATOM 149 OD2 ASP A 10 -14.971 -9.577 -0.458 1.00 2.27 O ATOM 0 H ASP A 10 -12.992 -7.520 -0.332 1.00 0.45 H new ATOM 0 HA ASP A 10 -15.230 -6.186 -1.625 1.00 0.55 H new ATOM 0 HB2 ASP A 10 -14.911 -7.551 1.072 1.00 0.77 H new ATOM 0 HB3 ASP A 10 -16.411 -6.867 0.478 1.00 0.77 H new ATOM 154 N ASN A 11 -13.426 -4.872 0.749 1.00 0.46 N ATOM 155 CA ASN A 11 -13.151 -3.648 1.497 1.00 0.48 C ATOM 156 C ASN A 11 -12.508 -2.598 0.594 1.00 0.35 C ATOM 157 O ASN A 11 -12.057 -1.555 1.062 1.00 0.41 O ATOM 158 CB ASN A 11 -12.257 -3.932 2.715 1.00 0.61 C ATOM 159 CG ASN A 11 -10.798 -4.173 2.359 1.00 0.59 C ATOM 160 OD1 ASN A 11 -10.401 -5.291 2.028 1.00 0.76 O ATOM 161 ND2 ASN A 11 -9.986 -3.130 2.445 1.00 0.94 N ATOM 0 H ASN A 11 -12.698 -5.583 0.822 1.00 0.46 H new ATOM 0 HA ASN A 11 -14.101 -3.257 1.860 1.00 0.48 H new ATOM 0 HB2 ASN A 11 -12.319 -3.090 3.405 1.00 0.61 H new ATOM 0 HB3 ASN A 11 -12.642 -4.805 3.242 1.00 0.61 H new ATOM 0 HD21 ASN A 11 -8.994 -3.237 2.233 1.00 0.94 H new ATOM 0 HD22 ASN A 11 -10.353 -2.220 2.723 1.00 0.94 H new ATOM 168 N ALA A 12 -12.487 -2.882 -0.707 1.00 0.24 N ATOM 169 CA ALA A 12 -11.909 -1.978 -1.698 1.00 0.22 C ATOM 170 C ALA A 12 -12.847 -0.818 -2.010 1.00 0.26 C ATOM 171 O ALA A 12 -12.769 -0.211 -3.077 1.00 0.34 O ATOM 172 CB ALA A 12 -11.581 -2.740 -2.974 1.00 0.27 C ATOM 0 H ALA A 12 -12.869 -3.742 -1.102 1.00 0.24 H new ATOM 0 HA ALA A 12 -10.992 -1.565 -1.278 1.00 0.22 H new ATOM 0 HB1 ALA A 12 -11.151 -2.056 -3.706 1.00 0.27 H new ATOM 0 HB2 ALA A 12 -10.865 -3.531 -2.752 1.00 0.27 H new ATOM 0 HB3 ALA A 12 -12.492 -3.179 -3.380 1.00 0.27 H new ATOM 178 N THR A 13 -13.723 -0.513 -1.069 1.00 0.29 N ATOM 179 CA THR A 13 -14.648 0.593 -1.209 1.00 0.36 C ATOM 180 C THR A 13 -13.878 1.902 -1.288 1.00 0.31 C ATOM 181 O THR A 13 -12.855 2.053 -0.622 1.00 0.27 O ATOM 182 CB THR A 13 -15.626 0.641 -0.023 1.00 0.44 C ATOM 183 OG1 THR A 13 -14.898 0.564 1.210 1.00 0.45 O ATOM 184 CG2 THR A 13 -16.628 -0.501 -0.100 1.00 0.56 C ATOM 0 H THR A 13 -13.812 -1.024 -0.191 1.00 0.29 H new ATOM 0 HA THR A 13 -15.220 0.449 -2.126 1.00 0.36 H new ATOM 0 HB THR A 13 -16.173 1.583 -0.066 1.00 0.44 H new ATOM 0 HG1 THR A 13 -15.525 0.597 1.963 1.00 0.45 H new ATOM 0 HG21 THR A 13 -17.309 -0.446 0.749 1.00 0.56 H new ATOM 0 HG22 THR A 13 -17.197 -0.424 -1.027 1.00 0.56 H new ATOM 0 HG23 THR A 13 -16.097 -1.453 -0.078 1.00 0.56 H new ATOM 192 N PRO A 14 -14.348 2.859 -2.107 1.00 0.37 N ATOM 193 CA PRO A 14 -13.684 4.162 -2.284 1.00 0.36 C ATOM 194 C PRO A 14 -13.303 4.829 -0.958 1.00 0.32 C ATOM 195 O PRO A 14 -12.362 5.619 -0.898 1.00 0.39 O ATOM 196 CB PRO A 14 -14.741 4.994 -3.011 1.00 0.45 C ATOM 197 CG PRO A 14 -15.572 4.011 -3.756 1.00 0.53 C ATOM 198 CD PRO A 14 -15.554 2.734 -2.951 1.00 0.49 C ATOM 0 HA PRO A 14 -12.741 4.062 -2.822 1.00 0.36 H new ATOM 0 HB2 PRO A 14 -15.345 5.565 -2.306 1.00 0.45 H new ATOM 0 HB3 PRO A 14 -14.279 5.712 -3.689 1.00 0.45 H new ATOM 0 HG2 PRO A 14 -16.591 4.378 -3.877 1.00 0.53 H new ATOM 0 HG3 PRO A 14 -15.172 3.844 -4.756 1.00 0.53 H new ATOM 0 HD2 PRO A 14 -16.455 2.631 -2.346 1.00 0.49 H new ATOM 0 HD3 PRO A 14 -15.501 1.857 -3.596 1.00 0.49 H new ATOM 206 N GLU A 15 -14.034 4.483 0.098 1.00 0.35 N ATOM 207 CA GLU A 15 -13.816 5.040 1.427 1.00 0.42 C ATOM 208 C GLU A 15 -12.504 4.536 2.033 1.00 0.34 C ATOM 209 O GLU A 15 -11.690 5.322 2.520 1.00 0.39 O ATOM 210 CB GLU A 15 -14.987 4.653 2.327 1.00 0.61 C ATOM 211 CG GLU A 15 -16.332 5.087 1.781 1.00 0.79 C ATOM 212 CD GLU A 15 -17.491 4.406 2.474 1.00 1.16 C ATOM 213 OE1 GLU A 15 -17.896 3.318 2.023 1.00 1.22 O ATOM 214 OE2 GLU A 15 -18.008 4.959 3.465 1.00 1.60 O ATOM 0 H GLU A 15 -14.796 3.806 0.055 1.00 0.35 H new ATOM 0 HA GLU A 15 -13.749 6.125 1.344 1.00 0.42 H new ATOM 0 HB2 GLU A 15 -14.990 3.572 2.463 1.00 0.61 H new ATOM 0 HB3 GLU A 15 -14.842 5.098 3.312 1.00 0.61 H new ATOM 0 HG2 GLU A 15 -16.432 6.167 1.890 1.00 0.79 H new ATOM 0 HG3 GLU A 15 -16.374 4.869 0.714 1.00 0.79 H new ATOM 221 N LYS A 16 -12.303 3.224 1.995 1.00 0.29 N ATOM 222 CA LYS A 16 -11.116 2.614 2.581 1.00 0.28 C ATOM 223 C LYS A 16 -9.992 2.555 1.552 1.00 0.22 C ATOM 224 O LYS A 16 -8.811 2.594 1.899 1.00 0.26 O ATOM 225 CB LYS A 16 -11.437 1.204 3.100 1.00 0.38 C ATOM 226 CG LYS A 16 -10.258 0.520 3.780 1.00 0.52 C ATOM 227 CD LYS A 16 -9.884 1.214 5.080 1.00 1.03 C ATOM 228 CE LYS A 16 -8.553 0.716 5.625 1.00 1.36 C ATOM 229 NZ LYS A 16 -8.546 -0.753 5.859 1.00 1.90 N ATOM 0 H LYS A 16 -12.948 2.562 1.564 1.00 0.29 H new ATOM 0 HA LYS A 16 -10.790 3.226 3.422 1.00 0.28 H new ATOM 0 HB2 LYS A 16 -12.266 1.266 3.805 1.00 0.38 H new ATOM 0 HB3 LYS A 16 -11.773 0.587 2.266 1.00 0.38 H new ATOM 0 HG2 LYS A 16 -10.507 -0.522 3.981 1.00 0.52 H new ATOM 0 HG3 LYS A 16 -9.400 0.518 3.108 1.00 0.52 H new ATOM 0 HD2 LYS A 16 -9.829 2.290 4.915 1.00 1.03 H new ATOM 0 HD3 LYS A 16 -10.666 1.045 5.820 1.00 1.03 H new ATOM 0 HE2 LYS A 16 -7.758 0.973 4.924 1.00 1.36 H new ATOM 0 HE3 LYS A 16 -8.332 1.231 6.560 1.00 1.36 H new ATOM 0 HZ1 LYS A 16 -7.680 -1.019 6.369 1.00 1.90 H new ATOM 0 HZ2 LYS A 16 -9.377 -1.018 6.426 1.00 1.90 H new ATOM 0 HZ3 LYS A 16 -8.577 -1.250 4.946 1.00 1.90 H new ATOM 243 N LEU A 17 -10.376 2.484 0.284 1.00 0.19 N ATOM 244 CA LEU A 17 -9.424 2.411 -0.814 1.00 0.21 C ATOM 245 C LEU A 17 -8.551 3.661 -0.839 1.00 0.21 C ATOM 246 O LEU A 17 -7.373 3.605 -1.191 1.00 0.26 O ATOM 247 CB LEU A 17 -10.176 2.254 -2.138 1.00 0.26 C ATOM 248 CG LEU A 17 -9.321 1.960 -3.369 1.00 0.32 C ATOM 249 CD1 LEU A 17 -8.519 0.686 -3.169 1.00 0.35 C ATOM 250 CD2 LEU A 17 -10.213 1.829 -4.588 1.00 0.41 C ATOM 0 H LEU A 17 -11.353 2.475 -0.010 1.00 0.19 H new ATOM 0 HA LEU A 17 -8.777 1.545 -0.671 1.00 0.21 H new ATOM 0 HB2 LEU A 17 -10.903 1.449 -2.026 1.00 0.26 H new ATOM 0 HB3 LEU A 17 -10.739 3.169 -2.323 1.00 0.26 H new ATOM 0 HG LEU A 17 -8.624 2.784 -3.519 1.00 0.32 H new ATOM 0 HD11 LEU A 17 -7.916 0.493 -4.056 1.00 0.35 H new ATOM 0 HD12 LEU A 17 -7.866 0.799 -2.304 1.00 0.35 H new ATOM 0 HD13 LEU A 17 -9.199 -0.150 -3.003 1.00 0.35 H new ATOM 0 HD21 LEU A 17 -9.601 1.619 -5.466 1.00 0.41 H new ATOM 0 HD22 LEU A 17 -10.920 1.014 -4.435 1.00 0.41 H new ATOM 0 HD23 LEU A 17 -10.759 2.760 -4.741 1.00 0.41 H new ATOM 262 N ALA A 18 -9.139 4.780 -0.432 1.00 0.21 N ATOM 263 CA ALA A 18 -8.432 6.049 -0.369 1.00 0.26 C ATOM 264 C ALA A 18 -7.309 5.991 0.659 1.00 0.26 C ATOM 265 O ALA A 18 -6.213 6.507 0.430 1.00 0.31 O ATOM 266 CB ALA A 18 -9.405 7.167 -0.037 1.00 0.32 C ATOM 0 H ALA A 18 -10.114 4.831 -0.138 1.00 0.21 H new ATOM 0 HA ALA A 18 -7.985 6.249 -1.343 1.00 0.26 H new ATOM 0 HB1 ALA A 18 -8.868 8.115 0.009 1.00 0.32 H new ATOM 0 HB2 ALA A 18 -10.173 7.222 -0.808 1.00 0.32 H new ATOM 0 HB3 ALA A 18 -9.873 6.968 0.927 1.00 0.32 H new ATOM 272 N LYS A 19 -7.588 5.358 1.793 1.00 0.26 N ATOM 273 CA LYS A 19 -6.579 5.167 2.824 1.00 0.32 C ATOM 274 C LYS A 19 -5.543 4.150 2.364 1.00 0.29 C ATOM 275 O LYS A 19 -4.357 4.277 2.655 1.00 0.34 O ATOM 276 CB LYS A 19 -7.218 4.703 4.135 1.00 0.40 C ATOM 277 CG LYS A 19 -6.207 4.498 5.253 1.00 0.58 C ATOM 278 CD LYS A 19 -6.867 3.999 6.528 1.00 1.26 C ATOM 279 CE LYS A 19 -5.846 3.762 7.632 1.00 1.57 C ATOM 280 NZ LYS A 19 -5.162 5.017 8.042 1.00 2.18 N ATOM 0 H LYS A 19 -8.503 4.970 2.020 1.00 0.26 H new ATOM 0 HA LYS A 19 -6.088 6.124 3.000 1.00 0.32 H new ATOM 0 HB2 LYS A 19 -7.957 5.439 4.452 1.00 0.40 H new ATOM 0 HB3 LYS A 19 -7.752 3.769 3.961 1.00 0.40 H new ATOM 0 HG2 LYS A 19 -5.450 3.782 4.932 1.00 0.58 H new ATOM 0 HG3 LYS A 19 -5.692 5.438 5.454 1.00 0.58 H new ATOM 0 HD2 LYS A 19 -7.606 4.726 6.865 1.00 1.26 H new ATOM 0 HD3 LYS A 19 -7.403 3.072 6.322 1.00 1.26 H new ATOM 0 HE2 LYS A 19 -6.343 3.322 8.496 1.00 1.57 H new ATOM 0 HE3 LYS A 19 -5.104 3.041 7.290 1.00 1.57 H new ATOM 0 HZ1 LYS A 19 -4.618 4.848 8.912 1.00 2.18 H new ATOM 0 HZ2 LYS A 19 -4.518 5.325 7.285 1.00 2.18 H new ATOM 0 HZ3 LYS A 19 -5.871 5.758 8.216 1.00 2.18 H new HETATM 294 CA 4PH A 20 -5.118 2.123 1.098 1.00 0.25 C HETATM 295 CB 4PH A 20 -5.934 1.025 0.411 1.00 0.25 C HETATM 296 CG 4PH A 20 -5.096 -0.065 -0.185 1.00 0.29 C HETATM 297 CD2 4PH A 20 -4.394 -0.936 0.627 1.00 1.22 C HETATM 298 CD1 4PH A 20 -5.005 -0.210 -1.556 1.00 1.23 C HETATM 299 CE2 4PH A 20 -3.615 -1.932 0.081 1.00 1.24 C HETATM 300 CE1 4PH A 20 -4.226 -1.205 -2.110 1.00 1.24 C HETATM 301 CZ 4PH A 20 -3.532 -2.061 -1.288 1.00 0.38 C HETATM 302 C 4PH A 20 -4.115 2.742 0.123 1.00 0.25 C HETATM 303 C33 4PH A 20 -2.708 -3.028 -1.846 1.00 0.43 C HETATM 304 O 4PH A 20 -2.942 2.373 0.110 1.00 0.28 O HETATM 305 N 4PH A 20 -6.003 3.143 1.635 1.00 0.24 N HETATM 0 H33B 4PH A 20 -1.678 -2.851 -1.536 1.00 0.43 H new HETATM 0 H33A 4PH A 20 -3.024 -4.015 -1.508 1.00 0.43 H new HETATM 0 HE2 4PH A 20 -3.066 -2.615 0.729 1.00 1.24 H new HETATM 0 HE1 4PH A 20 -4.161 -1.312 -3.193 1.00 1.24 H new HETATM 0 HD2 4PH A 20 -4.458 -0.834 1.710 1.00 1.22 H new HETATM 0 HD1 4PH A 20 -5.555 0.469 -2.207 1.00 1.23 H new HETATM 0 HB3 4PH A 20 -6.621 0.588 1.136 1.00 0.25 H new HETATM 0 HB2 4PH A 20 -6.542 1.474 -0.374 1.00 0.25 H new HETATM 0 HA 4PH A 20 -4.560 1.676 1.921 1.00 0.25 H new HETATM 0 H33 4PH A 20 -2.773 -2.979 -2.933 1.00 0.43 H new HETATM 0 H 4PH A 20 -7.013 3.054 1.521 1.00 0.24 H new ATOM 317 N GLN A 21 -4.576 3.701 -0.677 1.00 0.26 N ATOM 318 CA GLN A 21 -3.697 4.413 -1.604 1.00 0.30 C ATOM 319 C GLN A 21 -2.595 5.161 -0.852 1.00 0.31 C ATOM 320 O GLN A 21 -1.518 5.410 -1.394 1.00 0.34 O ATOM 321 CB GLN A 21 -4.496 5.392 -2.466 1.00 0.35 C ATOM 322 CG GLN A 21 -5.500 4.716 -3.384 1.00 0.40 C ATOM 323 CD GLN A 21 -4.864 3.679 -4.289 1.00 0.49 C ATOM 324 OE1 GLN A 21 -4.396 3.993 -5.383 1.00 0.63 O ATOM 325 NE2 GLN A 21 -4.856 2.432 -3.846 1.00 0.55 N ATOM 0 H GLN A 21 -5.550 4.003 -0.703 1.00 0.26 H new ATOM 0 HA GLN A 21 -3.232 3.671 -2.253 1.00 0.30 H new ATOM 0 HB2 GLN A 21 -5.024 6.089 -1.815 1.00 0.35 H new ATOM 0 HB3 GLN A 21 -3.804 5.980 -3.069 1.00 0.35 H new ATOM 0 HG2 GLN A 21 -6.273 4.240 -2.781 1.00 0.40 H new ATOM 0 HG3 GLN A 21 -5.993 5.472 -3.995 1.00 0.40 H new ATOM 0 HE21 GLN A 21 -5.254 2.213 -2.933 1.00 0.55 H new ATOM 0 HE22 GLN A 21 -4.452 1.690 -4.418 1.00 0.55 H new ATOM 334 N ALA A 22 -2.871 5.511 0.396 1.00 0.33 N ATOM 335 CA ALA A 22 -1.891 6.169 1.244 1.00 0.38 C ATOM 336 C ALA A 22 -0.803 5.183 1.650 1.00 0.36 C ATOM 337 O ALA A 22 0.376 5.528 1.716 1.00 0.39 O ATOM 338 CB ALA A 22 -2.570 6.746 2.472 1.00 0.47 C ATOM 0 H ALA A 22 -3.772 5.348 0.845 1.00 0.33 H new ATOM 0 HA ALA A 22 -1.429 6.984 0.686 1.00 0.38 H new ATOM 0 HB1 ALA A 22 -1.828 7.237 3.101 1.00 0.47 H new ATOM 0 HB2 ALA A 22 -3.322 7.472 2.164 1.00 0.47 H new ATOM 0 HB3 ALA A 22 -3.048 5.944 3.034 1.00 0.47 H new ATOM 344 N ASP A 23 -1.212 3.948 1.903 1.00 0.35 N ATOM 345 CA ASP A 23 -0.276 2.886 2.262 1.00 0.39 C ATOM 346 C ASP A 23 0.631 2.576 1.075 1.00 0.33 C ATOM 347 O ASP A 23 1.815 2.275 1.239 1.00 0.37 O ATOM 348 CB ASP A 23 -1.034 1.624 2.687 1.00 0.47 C ATOM 349 CG ASP A 23 -0.222 0.733 3.609 1.00 0.52 C ATOM 350 OD1 ASP A 23 -0.239 0.955 4.835 1.00 0.66 O ATOM 351 OD2 ASP A 23 0.455 -0.188 3.105 1.00 0.59 O ATOM 0 H ASP A 23 -2.188 3.654 1.867 1.00 0.35 H new ATOM 0 HA ASP A 23 0.332 3.223 3.101 1.00 0.39 H new ATOM 0 HB2 ASP A 23 -1.958 1.912 3.189 1.00 0.47 H new ATOM 0 HB3 ASP A 23 -1.316 1.059 1.799 1.00 0.47 H new ATOM 356 N LEU A 24 0.064 2.665 -0.127 1.00 0.29 N ATOM 357 CA LEU A 24 0.832 2.486 -1.357 1.00 0.29 C ATOM 358 C LEU A 24 1.866 3.584 -1.516 1.00 0.27 C ATOM 359 O LEU A 24 2.975 3.333 -1.974 1.00 0.28 O ATOM 360 CB LEU A 24 -0.079 2.457 -2.592 1.00 0.34 C ATOM 361 CG LEU A 24 -0.661 1.090 -2.964 1.00 0.43 C ATOM 362 CD1 LEU A 24 0.435 0.154 -3.456 1.00 0.84 C ATOM 363 CD2 LEU A 24 -1.382 0.478 -1.783 1.00 0.80 C ATOM 0 H LEU A 24 -0.926 2.860 -0.275 1.00 0.29 H new ATOM 0 HA LEU A 24 1.340 1.525 -1.278 1.00 0.29 H new ATOM 0 HB2 LEU A 24 -0.905 3.149 -2.426 1.00 0.34 H new ATOM 0 HB3 LEU A 24 0.486 2.834 -3.445 1.00 0.34 H new ATOM 0 HG LEU A 24 -1.379 1.236 -3.771 1.00 0.43 H new ATOM 0 HD11 LEU A 24 -0.000 -0.811 -3.715 1.00 0.84 H new ATOM 0 HD12 LEU A 24 0.913 0.584 -4.336 1.00 0.84 H new ATOM 0 HD13 LEU A 24 1.178 0.018 -2.670 1.00 0.84 H new ATOM 0 HD21 LEU A 24 -1.788 -0.493 -2.068 1.00 0.80 H new ATOM 0 HD22 LEU A 24 -0.683 0.350 -0.956 1.00 0.80 H new ATOM 0 HD23 LEU A 24 -2.195 1.135 -1.473 1.00 0.80 H new ATOM 375 N ALA A 25 1.504 4.800 -1.135 1.00 0.30 N ATOM 376 CA ALA A 25 2.422 5.926 -1.212 1.00 0.35 C ATOM 377 C ALA A 25 3.644 5.675 -0.337 1.00 0.34 C ATOM 378 O ALA A 25 4.767 6.006 -0.712 1.00 0.39 O ATOM 379 CB ALA A 25 1.723 7.208 -0.800 1.00 0.42 C ATOM 0 H ALA A 25 0.581 5.032 -0.769 1.00 0.30 H new ATOM 0 HA ALA A 25 2.755 6.034 -2.244 1.00 0.35 H new ATOM 0 HB1 ALA A 25 2.423 8.041 -0.863 1.00 0.42 H new ATOM 0 HB2 ALA A 25 0.879 7.392 -1.465 1.00 0.42 H new ATOM 0 HB3 ALA A 25 1.363 7.113 0.225 1.00 0.42 H new ATOM 385 N LYS A 26 3.414 5.067 0.820 1.00 0.34 N ATOM 386 CA LYS A 26 4.495 4.713 1.726 1.00 0.38 C ATOM 387 C LYS A 26 5.335 3.589 1.130 1.00 0.30 C ATOM 388 O LYS A 26 6.564 3.616 1.183 1.00 0.32 O ATOM 389 CB LYS A 26 3.929 4.282 3.081 1.00 0.48 C ATOM 390 CG LYS A 26 3.085 5.347 3.753 1.00 0.64 C ATOM 391 CD LYS A 26 2.517 4.857 5.073 1.00 1.38 C ATOM 392 CE LYS A 26 1.571 5.878 5.680 1.00 1.84 C ATOM 393 NZ LYS A 26 1.014 5.416 6.977 1.00 2.44 N ATOM 0 H LYS A 26 2.485 4.809 1.152 1.00 0.34 H new ATOM 0 HA LYS A 26 5.129 5.588 1.871 1.00 0.38 H new ATOM 0 HB2 LYS A 26 3.325 3.385 2.944 1.00 0.48 H new ATOM 0 HB3 LYS A 26 4.754 4.014 3.741 1.00 0.48 H new ATOM 0 HG2 LYS A 26 3.690 6.237 3.924 1.00 0.64 H new ATOM 0 HG3 LYS A 26 2.270 5.638 3.091 1.00 0.64 H new ATOM 0 HD2 LYS A 26 1.989 3.916 4.917 1.00 1.38 H new ATOM 0 HD3 LYS A 26 3.331 4.654 5.769 1.00 1.38 H new ATOM 0 HE2 LYS A 26 2.099 6.820 5.827 1.00 1.84 H new ATOM 0 HE3 LYS A 26 0.755 6.075 4.984 1.00 1.84 H new ATOM 0 HZ1 LYS A 26 0.373 6.141 7.358 1.00 2.44 H new ATOM 0 HZ2 LYS A 26 0.488 4.531 6.833 1.00 2.44 H new ATOM 0 HZ3 LYS A 26 1.790 5.252 7.649 1.00 2.44 H new HETATM 407 CA 4PH A 27 5.315 1.462 -0.062 1.00 0.24 C HETATM 408 CB 4PH A 27 4.277 0.405 -0.467 1.00 0.29 C HETATM 409 CG 4PH A 27 4.819 -0.698 -1.336 1.00 0.31 C HETATM 410 CD2 4PH A 27 4.314 -0.892 -2.612 1.00 0.33 C HETATM 411 CD1 4PH A 27 5.824 -1.542 -0.884 1.00 0.37 C HETATM 412 CE2 4PH A 27 4.796 -1.900 -3.421 1.00 0.40 C HETATM 413 CE1 4PH A 27 6.313 -2.554 -1.691 1.00 0.43 C HETATM 414 CZ 4PH A 27 5.795 -2.726 -2.958 1.00 0.44 C HETATM 415 C 4PH A 27 6.149 1.877 -1.269 1.00 0.18 C HETATM 416 C33 4PH A 27 6.282 -3.738 -3.772 1.00 0.52 C HETATM 417 O 4PH A 27 7.312 1.504 -1.377 1.00 0.20 O HETATM 418 N 4PH A 27 4.654 2.613 0.543 1.00 0.25 N HETATM 0 H33B 4PH A 27 5.471 -4.419 -4.030 1.00 0.52 H new HETATM 0 H33A 4PH A 27 6.695 -3.305 -4.683 1.00 0.52 H new HETATM 0 HE2 4PH A 27 4.388 -2.042 -4.422 1.00 0.40 H new HETATM 0 HE1 4PH A 27 7.103 -3.211 -1.328 1.00 0.43 H new HETATM 0 HD2 4PH A 27 3.524 -0.238 -2.982 1.00 0.33 H new HETATM 0 HD1 4PH A 27 6.232 -1.406 0.117 1.00 0.37 H new HETATM 0 HB3 4PH A 27 3.853 -0.035 0.436 1.00 0.29 H new HETATM 0 HB2 4PH A 27 3.461 0.899 -0.994 1.00 0.29 H new HETATM 0 HA 4PH A 27 5.988 1.031 0.679 1.00 0.24 H new HETATM 0 H33 4PH A 27 7.062 -4.286 -3.244 1.00 0.52 H new HETATM 0 H 4PH A 27 3.639 2.625 0.641 1.00 0.25 H new ATOM 430 N GLN A 28 5.559 2.658 -2.166 1.00 0.18 N ATOM 431 CA GLN A 28 6.240 3.060 -3.392 1.00 0.23 C ATOM 432 C GLN A 28 7.456 3.935 -3.086 1.00 0.23 C ATOM 433 O GLN A 28 8.466 3.871 -3.789 1.00 0.31 O ATOM 434 CB GLN A 28 5.274 3.786 -4.338 1.00 0.32 C ATOM 435 CG GLN A 28 4.158 2.886 -4.873 1.00 0.39 C ATOM 436 CD GLN A 28 3.204 3.609 -5.808 1.00 1.11 C ATOM 437 OE1 GLN A 28 3.046 4.908 -5.613 1.00 1.85 O flip ATOM 438 NE2 GLN A 28 2.619 3.003 -6.707 1.00 1.75 N flip ATOM 0 H GLN A 28 4.612 3.025 -2.068 1.00 0.18 H new ATOM 0 HA GLN A 28 6.593 2.157 -3.890 1.00 0.23 H new ATOM 0 HB2 GLN A 28 4.829 4.631 -3.813 1.00 0.32 H new ATOM 0 HB3 GLN A 28 5.837 4.193 -5.178 1.00 0.32 H new ATOM 0 HG2 GLN A 28 4.602 2.041 -5.399 1.00 0.39 H new ATOM 0 HG3 GLN A 28 3.595 2.478 -4.034 1.00 0.39 H new ATOM 0 HE21 GLN A 28 2.766 2.001 -6.826 1.00 1.75 H new ATOM 0 HE22 GLN A 28 1.987 3.503 -7.332 1.00 1.75 H new ATOM 447 N LYS A 29 7.363 4.742 -2.033 1.00 0.23 N ATOM 448 CA LYS A 29 8.494 5.551 -1.598 1.00 0.30 C ATOM 449 C LYS A 29 9.593 4.661 -1.024 1.00 0.25 C ATOM 450 O LYS A 29 10.766 4.794 -1.381 1.00 0.31 O ATOM 451 CB LYS A 29 8.059 6.584 -0.549 1.00 0.43 C ATOM 452 CG LYS A 29 9.223 7.357 0.060 1.00 0.56 C ATOM 453 CD LYS A 29 8.774 8.308 1.163 1.00 1.39 C ATOM 454 CE LYS A 29 8.404 9.688 0.627 1.00 1.98 C ATOM 455 NZ LYS A 29 7.211 9.661 -0.260 1.00 2.62 N ATOM 0 H LYS A 29 6.520 4.852 -1.469 1.00 0.23 H new ATOM 0 HA LYS A 29 8.882 6.083 -2.467 1.00 0.30 H new ATOM 0 HB2 LYS A 29 7.366 7.288 -1.009 1.00 0.43 H new ATOM 0 HB3 LYS A 29 7.515 6.075 0.247 1.00 0.43 H new ATOM 0 HG2 LYS A 29 9.951 6.654 0.464 1.00 0.56 H new ATOM 0 HG3 LYS A 29 9.728 7.924 -0.722 1.00 0.56 H new ATOM 0 HD2 LYS A 29 7.915 7.880 1.680 1.00 1.39 H new ATOM 0 HD3 LYS A 29 9.572 8.409 1.899 1.00 1.39 H new ATOM 0 HE2 LYS A 29 8.213 10.359 1.465 1.00 1.98 H new ATOM 0 HE3 LYS A 29 9.251 10.098 0.077 1.00 1.98 H new ATOM 0 HZ1 LYS A 29 6.763 10.600 -0.268 1.00 2.62 H new ATOM 0 HZ2 LYS A 29 7.502 9.408 -1.226 1.00 2.62 H new ATOM 0 HZ3 LYS A 29 6.532 8.956 0.093 1.00 2.62 H new ATOM 469 N ASP A 30 9.197 3.741 -0.152 1.00 0.23 N ATOM 470 CA ASP A 30 10.151 2.874 0.539 1.00 0.30 C ATOM 471 C ASP A 30 10.746 1.835 -0.409 1.00 0.30 C ATOM 472 O ASP A 30 11.889 1.416 -0.243 1.00 0.38 O ATOM 473 CB ASP A 30 9.483 2.181 1.734 1.00 0.41 C ATOM 474 CG ASP A 30 10.454 1.324 2.521 1.00 0.55 C ATOM 475 OD1 ASP A 30 11.404 1.880 3.111 1.00 0.73 O ATOM 476 OD2 ASP A 30 10.260 0.095 2.577 1.00 0.67 O ATOM 0 H ASP A 30 8.222 3.574 0.095 1.00 0.23 H new ATOM 0 HA ASP A 30 10.964 3.502 0.905 1.00 0.30 H new ATOM 0 HB2 ASP A 30 9.051 2.934 2.393 1.00 0.41 H new ATOM 0 HB3 ASP A 30 8.661 1.560 1.378 1.00 0.41 H new ATOM 481 N LEU A 31 9.974 1.431 -1.410 1.00 0.26 N ATOM 482 CA LEU A 31 10.443 0.471 -2.404 1.00 0.35 C ATOM 483 C LEU A 31 11.581 1.083 -3.214 1.00 0.38 C ATOM 484 O LEU A 31 12.625 0.459 -3.409 1.00 0.47 O ATOM 485 CB LEU A 31 9.280 0.054 -3.323 1.00 0.38 C ATOM 486 CG LEU A 31 9.425 -1.292 -4.044 1.00 0.55 C ATOM 487 CD1 LEU A 31 10.482 -1.233 -5.132 1.00 0.71 C ATOM 488 CD2 LEU A 31 9.756 -2.388 -3.048 1.00 1.09 C ATOM 0 H LEU A 31 9.017 1.754 -1.556 1.00 0.26 H new ATOM 0 HA LEU A 31 10.816 -0.420 -1.899 1.00 0.35 H new ATOM 0 HB2 LEU A 31 8.368 0.025 -2.727 1.00 0.38 H new ATOM 0 HB3 LEU A 31 9.144 0.831 -4.075 1.00 0.38 H new ATOM 0 HG LEU A 31 8.471 -1.518 -4.521 1.00 0.55 H new ATOM 0 HD11 LEU A 31 10.556 -2.205 -5.620 1.00 0.71 H new ATOM 0 HD12 LEU A 31 10.205 -0.477 -5.867 1.00 0.71 H new ATOM 0 HD13 LEU A 31 11.444 -0.974 -4.691 1.00 0.71 H new ATOM 0 HD21 LEU A 31 9.856 -3.338 -3.573 1.00 1.09 H new ATOM 0 HD22 LEU A 31 10.693 -2.151 -2.544 1.00 1.09 H new ATOM 0 HD23 LEU A 31 8.957 -2.463 -2.311 1.00 1.09 H new ATOM 500 N ALA A 32 11.372 2.309 -3.676 1.00 0.38 N ATOM 501 CA ALA A 32 12.402 3.046 -4.387 1.00 0.47 C ATOM 502 C ALA A 32 13.587 3.315 -3.471 1.00 0.48 C ATOM 503 O ALA A 32 14.746 3.243 -3.885 1.00 0.59 O ATOM 504 CB ALA A 32 11.835 4.351 -4.914 1.00 0.54 C ATOM 0 H ALA A 32 10.492 2.814 -3.569 1.00 0.38 H new ATOM 0 HA ALA A 32 12.746 2.446 -5.230 1.00 0.47 H new ATOM 0 HB1 ALA A 32 12.614 4.898 -5.446 1.00 0.54 H new ATOM 0 HB2 ALA A 32 11.010 4.141 -5.595 1.00 0.54 H new ATOM 0 HB3 ALA A 32 11.473 4.953 -4.081 1.00 0.54 H new ATOM 510 N ASP A 33 13.276 3.614 -2.217 1.00 0.44 N ATOM 511 CA ASP A 33 14.289 3.866 -1.200 1.00 0.54 C ATOM 512 C ASP A 33 15.151 2.629 -0.975 1.00 0.58 C ATOM 513 O ASP A 33 16.369 2.724 -0.823 1.00 0.72 O ATOM 514 CB ASP A 33 13.629 4.290 0.116 1.00 0.61 C ATOM 515 CG ASP A 33 14.637 4.596 1.202 1.00 0.77 C ATOM 516 OD1 ASP A 33 15.155 5.732 1.228 1.00 0.92 O ATOM 517 OD2 ASP A 33 14.903 3.712 2.041 1.00 0.82 O ATOM 0 H ASP A 33 12.317 3.689 -1.876 1.00 0.44 H new ATOM 0 HA ASP A 33 14.929 4.675 -1.553 1.00 0.54 H new ATOM 0 HB2 ASP A 33 13.011 5.171 -0.059 1.00 0.61 H new ATOM 0 HB3 ASP A 33 12.964 3.496 0.456 1.00 0.61 H new HETATM 522 CA 4PH A 34 15.207 0.203 -0.788 1.00 0.64 C HETATM 523 CB 4PH A 34 14.200 -0.930 -0.558 1.00 0.63 C HETATM 524 CG 4PH A 34 14.841 -2.249 -0.233 1.00 0.76 C HETATM 525 CD2 4PH A 34 14.872 -3.275 -1.165 1.00 1.65 C HETATM 526 CD1 4PH A 34 15.414 -2.459 1.009 1.00 1.21 C HETATM 527 CE2 4PH A 34 15.464 -4.484 -0.863 1.00 1.77 C HETATM 528 CE1 4PH A 34 16.008 -3.666 1.317 1.00 1.26 C HETATM 529 CZ 4PH A 34 16.030 -4.675 0.378 1.00 1.04 C HETATM 530 C 4PH A 34 16.073 -0.099 -2.008 1.00 0.74 C HETATM 531 C33 4PH A 34 16.630 -5.886 0.686 1.00 1.19 C HETATM 532 O 4PH A 34 17.189 -0.606 -1.888 1.00 1.40 O HETATM 533 N 4PH A 34 14.510 1.468 -0.961 1.00 0.53 N HETATM 0 H33B 4PH A 34 15.895 -6.687 0.605 1.00 1.19 H new HETATM 0 H33A 4PH A 34 17.449 -6.073 -0.009 1.00 1.19 H new HETATM 0 HE2 4PH A 34 15.484 -5.284 -1.603 1.00 1.77 H new HETATM 0 HE1 4PH A 34 16.458 -3.821 2.298 1.00 1.26 H new HETATM 0 HD2 4PH A 34 14.424 -3.125 -2.147 1.00 1.65 H new HETATM 0 HD1 4PH A 34 15.396 -1.662 1.752 1.00 1.21 H new HETATM 0 HB3 4PH A 34 13.531 -0.650 0.256 1.00 0.63 H new HETATM 0 HB2 4PH A 34 13.585 -1.045 -1.451 1.00 0.63 H new HETATM 0 HA 4PH A 34 15.854 0.279 0.086 1.00 0.64 H new HETATM 0 H33 4PH A 34 17.019 -5.851 1.704 1.00 1.19 H new HETATM 0 H 4PH A 34 13.491 1.499 -0.919 1.00 0.53 H new HETATM 545 N NH2 A 35 15.561 0.228 -3.185 1.00 1.30 N TER 548 NH2 A 35