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 42:sc= 0.0905 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+ 166:sc= -0.0151 (180deg=-0.222) USER MOD Single : A 11 ASN :FLIP amide:sc= -1.42 F(o=-2.4!,f=-1.4) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0651 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.671 X(o=-0.67,f=-0.27) USER MOD Single : A 26 LYS NZ :NH3+ -162:sc= -0.0461 (180deg=-0.368) USER MOD Single : A 28 GLN :FLIP amide:sc= -0.0444 F(o=-1.4!,f=-0.044) USER MOD Single : A 29 LYS NZ :NH3+ -164:sc= -0.0122 (180deg=-0.236) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 13.400 -4.276 6.084 1.00 1.48 C HETATM 2 O ACE A 0 12.942 -4.212 7.226 1.00 1.69 O HETATM 3 CH3 ACE A 0 14.236 -3.162 5.522 1.00 1.47 C HETATM 0 H1 ACE A 0 15.223 -3.544 5.262 1.00 1.47 H new HETATM 0 H2 ACE A 0 13.755 -2.761 4.630 1.00 1.47 H new HETATM 0 H3 ACE A 0 14.337 -2.372 6.266 1.00 1.47 H new ATOM 7 N PRO A 1 13.185 -5.331 5.292 1.00 1.47 N ATOM 8 CA PRO A 1 12.483 -5.231 4.009 1.00 1.26 C ATOM 9 C PRO A 1 11.065 -4.682 4.170 1.00 1.14 C ATOM 10 O PRO A 1 10.310 -5.146 5.031 1.00 1.30 O ATOM 11 CB PRO A 1 12.444 -6.681 3.501 1.00 1.51 C ATOM 12 CG PRO A 1 12.733 -7.530 4.691 1.00 1.89 C ATOM 13 CD PRO A 1 13.617 -6.705 5.580 1.00 1.79 C ATOM 0 HA PRO A 1 12.982 -4.544 3.325 1.00 1.26 H new ATOM 0 HB2 PRO A 1 11.470 -6.921 3.075 1.00 1.51 H new ATOM 0 HB3 PRO A 1 13.183 -6.841 2.716 1.00 1.51 H new ATOM 0 HG2 PRO A 1 11.813 -7.808 5.205 1.00 1.89 H new ATOM 0 HG3 PRO A 1 13.228 -8.456 4.399 1.00 1.89 H new ATOM 0 HD2 PRO A 1 13.482 -6.959 6.631 1.00 1.79 H new ATOM 0 HD3 PRO A 1 14.672 -6.853 5.350 1.00 1.79 H new ATOM 21 N PRO A 2 10.698 -3.673 3.356 1.00 0.93 N ATOM 22 CA PRO A 2 9.348 -3.092 3.353 1.00 0.86 C ATOM 23 C PRO A 2 8.251 -4.154 3.265 1.00 0.85 C ATOM 24 O PRO A 2 8.412 -5.167 2.578 1.00 0.90 O ATOM 25 CB PRO A 2 9.338 -2.234 2.084 1.00 0.75 C ATOM 26 CG PRO A 2 10.757 -1.868 1.845 1.00 0.85 C ATOM 27 CD PRO A 2 11.590 -2.999 2.388 1.00 0.86 C ATOM 0 HA PRO A 2 9.146 -2.542 4.272 1.00 0.86 H new ATOM 0 HB2 PRO A 2 8.927 -2.787 1.239 1.00 0.75 H new ATOM 0 HB3 PRO A 2 8.720 -1.346 2.215 1.00 0.75 H new ATOM 0 HG2 PRO A 2 10.946 -1.723 0.781 1.00 0.85 H new ATOM 0 HG3 PRO A 2 11.005 -0.931 2.343 1.00 0.85 H new ATOM 0 HD2 PRO A 2 11.904 -3.678 1.596 1.00 0.86 H new ATOM 0 HD3 PRO A 2 12.496 -2.631 2.870 1.00 0.86 H new ATOM 35 N THR A 3 7.143 -3.920 3.953 1.00 0.97 N ATOM 36 CA THR A 3 6.020 -4.840 3.921 1.00 1.05 C ATOM 37 C THR A 3 5.026 -4.428 2.841 1.00 0.79 C ATOM 38 O THR A 3 4.447 -3.342 2.898 1.00 0.75 O ATOM 39 CB THR A 3 5.312 -4.898 5.290 1.00 1.39 C ATOM 40 OG1 THR A 3 5.130 -3.571 5.807 1.00 1.47 O ATOM 41 CG2 THR A 3 6.108 -5.733 6.283 1.00 1.71 C ATOM 0 H THR A 3 6.999 -3.099 4.541 1.00 0.97 H new ATOM 0 HA THR A 3 6.407 -5.833 3.690 1.00 1.05 H new ATOM 0 HB THR A 3 4.339 -5.368 5.148 1.00 1.39 H new ATOM 0 HG1 THR A 3 4.842 -2.975 5.084 1.00 1.47 H new ATOM 0 HG21 THR A 3 5.586 -5.757 7.239 1.00 1.71 H new ATOM 0 HG22 THR A 3 6.214 -6.749 5.902 1.00 1.71 H new ATOM 0 HG23 THR A 3 7.096 -5.292 6.420 1.00 1.71 H new ATOM 49 N LYS A 4 4.852 -5.280 1.843 1.00 0.76 N ATOM 50 CA LYS A 4 3.944 -4.975 0.747 1.00 0.63 C ATOM 51 C LYS A 4 2.498 -5.270 1.140 1.00 0.57 C ATOM 52 O LYS A 4 2.223 -6.217 1.876 1.00 0.69 O ATOM 53 CB LYS A 4 4.320 -5.756 -0.522 1.00 0.83 C ATOM 54 CG LYS A 4 3.961 -7.229 -0.484 1.00 1.02 C ATOM 55 CD LYS A 4 4.311 -7.908 -1.797 1.00 1.29 C ATOM 56 CE LYS A 4 3.846 -9.351 -1.825 1.00 1.72 C ATOM 57 NZ LYS A 4 4.121 -9.993 -3.137 1.00 1.84 N ATOM 0 H LYS A 4 5.323 -6.182 1.768 1.00 0.76 H new ATOM 0 HA LYS A 4 4.036 -3.910 0.531 1.00 0.63 H new ATOM 0 HB2 LYS A 4 3.824 -5.296 -1.377 1.00 0.83 H new ATOM 0 HB3 LYS A 4 5.393 -5.661 -0.687 1.00 0.83 H new ATOM 0 HG2 LYS A 4 4.492 -7.716 0.334 1.00 1.02 H new ATOM 0 HG3 LYS A 4 2.895 -7.342 -0.284 1.00 1.02 H new ATOM 0 HD2 LYS A 4 3.853 -7.362 -2.622 1.00 1.29 H new ATOM 0 HD3 LYS A 4 5.390 -7.870 -1.950 1.00 1.29 H new ATOM 0 HE2 LYS A 4 4.347 -9.910 -1.035 1.00 1.72 H new ATOM 0 HE3 LYS A 4 2.777 -9.393 -1.617 1.00 1.72 H new ATOM 0 HZ1 LYS A 4 3.789 -10.978 -3.118 1.00 1.84 H new ATOM 0 HZ2 LYS A 4 3.623 -9.475 -3.888 1.00 1.84 H new ATOM 0 HZ3 LYS A 4 5.144 -9.976 -3.324 1.00 1.84 H new ATOM 71 N PRO A 5 1.565 -4.434 0.672 1.00 0.52 N ATOM 72 CA PRO A 5 0.139 -4.603 0.942 1.00 0.58 C ATOM 73 C PRO A 5 -0.548 -5.554 -0.038 1.00 0.52 C ATOM 74 O PRO A 5 0.004 -5.897 -1.087 1.00 0.52 O ATOM 75 CB PRO A 5 -0.394 -3.186 0.765 1.00 0.70 C ATOM 76 CG PRO A 5 0.495 -2.554 -0.248 1.00 0.71 C ATOM 77 CD PRO A 5 1.837 -3.231 -0.140 1.00 0.62 C ATOM 0 HA PRO A 5 -0.045 -5.043 1.922 1.00 0.58 H new ATOM 0 HB2 PRO A 5 -1.430 -3.195 0.427 1.00 0.70 H new ATOM 0 HB3 PRO A 5 -0.370 -2.637 1.706 1.00 0.70 H new ATOM 0 HG2 PRO A 5 0.083 -2.672 -1.250 1.00 0.71 H new ATOM 0 HG3 PRO A 5 0.587 -1.483 -0.066 1.00 0.71 H new ATOM 0 HD2 PRO A 5 2.232 -3.493 -1.121 1.00 0.62 H new ATOM 0 HD3 PRO A 5 2.573 -2.585 0.338 1.00 0.62 H new ATOM 85 N THR A 6 -1.756 -5.975 0.312 1.00 0.61 N ATOM 86 CA THR A 6 -2.550 -6.841 -0.544 1.00 0.65 C ATOM 87 C THR A 6 -3.767 -6.091 -1.086 1.00 0.49 C ATOM 88 O THR A 6 -4.367 -5.272 -0.386 1.00 0.44 O ATOM 89 CB THR A 6 -2.997 -8.118 0.209 1.00 0.88 C ATOM 90 OG1 THR A 6 -3.811 -8.943 -0.636 1.00 1.00 O ATOM 91 CG2 THR A 6 -3.763 -7.775 1.479 1.00 0.96 C ATOM 0 H THR A 6 -2.209 -5.727 1.191 1.00 0.61 H new ATOM 0 HA THR A 6 -1.923 -7.145 -1.382 1.00 0.65 H new ATOM 0 HB THR A 6 -2.096 -8.665 0.487 1.00 0.88 H new ATOM 0 HG1 THR A 6 -4.083 -9.746 -0.145 1.00 1.00 H new ATOM 0 HG21 THR A 6 -4.062 -8.694 1.983 1.00 0.96 H new ATOM 0 HG22 THR A 6 -3.126 -7.189 2.141 1.00 0.96 H new ATOM 0 HG23 THR A 6 -4.651 -7.196 1.223 1.00 0.96 H new ATOM 99 N LYS A 7 -4.105 -6.359 -2.344 1.00 0.49 N ATOM 100 CA LYS A 7 -5.227 -5.699 -3.009 1.00 0.41 C ATOM 101 C LYS A 7 -6.550 -5.979 -2.297 1.00 0.34 C ATOM 102 O LYS A 7 -6.961 -7.133 -2.170 1.00 0.44 O ATOM 103 CB LYS A 7 -5.315 -6.146 -4.471 1.00 0.55 C ATOM 104 CG LYS A 7 -4.181 -5.623 -5.344 1.00 0.75 C ATOM 105 CD LYS A 7 -4.218 -4.104 -5.456 1.00 0.94 C ATOM 106 CE LYS A 7 -3.132 -3.575 -6.382 1.00 1.39 C ATOM 107 NZ LYS A 7 -3.271 -4.094 -7.768 1.00 1.88 N ATOM 0 H LYS A 7 -3.613 -7.035 -2.929 1.00 0.49 H new ATOM 0 HA LYS A 7 -5.047 -4.625 -2.970 1.00 0.41 H new ATOM 0 HB2 LYS A 7 -5.317 -7.235 -4.508 1.00 0.55 H new ATOM 0 HB3 LYS A 7 -6.265 -5.811 -4.887 1.00 0.55 H new ATOM 0 HG2 LYS A 7 -3.224 -5.935 -4.925 1.00 0.75 H new ATOM 0 HG3 LYS A 7 -4.253 -6.064 -6.338 1.00 0.75 H new ATOM 0 HD2 LYS A 7 -5.194 -3.791 -5.826 1.00 0.94 H new ATOM 0 HD3 LYS A 7 -4.097 -3.664 -4.466 1.00 0.94 H new ATOM 0 HE2 LYS A 7 -3.170 -2.486 -6.399 1.00 1.39 H new ATOM 0 HE3 LYS A 7 -2.154 -3.853 -5.988 1.00 1.39 H new ATOM 0 HZ1 LYS A 7 -2.671 -3.537 -8.409 1.00 1.88 H new ATOM 0 HZ2 LYS A 7 -2.976 -5.091 -7.797 1.00 1.88 H new ATOM 0 HZ3 LYS A 7 -4.264 -4.018 -8.069 1.00 1.88 H new ATOM 121 N PRO A 8 -7.220 -4.921 -1.809 1.00 0.32 N ATOM 122 CA PRO A 8 -8.526 -5.041 -1.154 1.00 0.36 C ATOM 123 C PRO A 8 -9.601 -5.568 -2.099 1.00 0.31 C ATOM 124 O PRO A 8 -9.729 -5.100 -3.233 1.00 0.35 O ATOM 125 CB PRO A 8 -8.860 -3.604 -0.728 1.00 0.51 C ATOM 126 CG PRO A 8 -7.576 -2.852 -0.787 1.00 0.57 C ATOM 127 CD PRO A 8 -6.750 -3.524 -1.848 1.00 0.44 C ATOM 0 HA PRO A 8 -8.493 -5.748 -0.325 1.00 0.36 H new ATOM 0 HB2 PRO A 8 -9.602 -3.162 -1.393 1.00 0.51 H new ATOM 0 HB3 PRO A 8 -9.280 -3.582 0.278 1.00 0.51 H new ATOM 0 HG2 PRO A 8 -7.749 -1.804 -1.032 1.00 0.57 H new ATOM 0 HG3 PRO A 8 -7.066 -2.874 0.176 1.00 0.57 H new ATOM 0 HD2 PRO A 8 -6.909 -3.073 -2.828 1.00 0.44 H new ATOM 0 HD3 PRO A 8 -5.684 -3.452 -1.634 1.00 0.44 H new ATOM 135 N GLY A 9 -10.357 -6.551 -1.637 1.00 0.32 N ATOM 136 CA GLY A 9 -11.455 -7.071 -2.423 1.00 0.36 C ATOM 137 C GLY A 9 -12.789 -6.531 -1.955 1.00 0.34 C ATOM 138 O GLY A 9 -13.404 -5.703 -2.628 1.00 0.36 O ATOM 0 H GLY A 9 -10.229 -6.999 -0.730 1.00 0.32 H new ATOM 0 HA2 GLY A 9 -11.306 -6.812 -3.471 1.00 0.36 H new ATOM 0 HA3 GLY A 9 -11.462 -8.159 -2.362 1.00 0.36 H new ATOM 142 N ASP A 10 -13.221 -6.982 -0.784 1.00 0.45 N ATOM 143 CA ASP A 10 -14.497 -6.551 -0.218 1.00 0.55 C ATOM 144 C ASP A 10 -14.337 -5.233 0.529 1.00 0.51 C ATOM 145 O ASP A 10 -15.250 -4.411 0.565 1.00 0.57 O ATOM 146 CB ASP A 10 -15.058 -7.621 0.726 1.00 0.77 C ATOM 147 CG ASP A 10 -14.283 -7.730 2.025 1.00 1.58 C ATOM 148 OD1 ASP A 10 -14.843 -7.389 3.089 1.00 2.10 O ATOM 149 OD2 ASP A 10 -13.106 -8.146 1.988 1.00 2.27 O ATOM 0 H ASP A 10 -12.707 -7.647 -0.206 1.00 0.45 H new ATOM 0 HA ASP A 10 -15.198 -6.405 -1.040 1.00 0.55 H new ATOM 0 HB2 ASP A 10 -16.100 -7.391 0.949 1.00 0.77 H new ATOM 0 HB3 ASP A 10 -15.046 -8.586 0.220 1.00 0.77 H new ATOM 154 N ASN A 11 -13.162 -5.025 1.110 1.00 0.46 N ATOM 155 CA ASN A 11 -12.883 -3.801 1.855 1.00 0.48 C ATOM 156 C ASN A 11 -12.378 -2.708 0.918 1.00 0.35 C ATOM 157 O ASN A 11 -11.904 -1.663 1.362 1.00 0.41 O ATOM 158 CB ASN A 11 -11.880 -4.054 2.990 1.00 0.61 C ATOM 159 CG ASN A 11 -10.468 -4.326 2.503 1.00 0.59 C ATOM 160 OD1 ASN A 11 -9.645 -3.289 2.446 1.00 0.76 O flip ATOM 161 ND2 ASN A 11 -10.118 -5.461 2.190 1.00 0.94 N flip ATOM 0 H ASN A 11 -12.386 -5.687 1.080 1.00 0.46 H new ATOM 0 HA ASN A 11 -13.815 -3.464 2.308 1.00 0.48 H new ATOM 0 HB2 ASN A 11 -11.867 -3.188 3.652 1.00 0.61 H new ATOM 0 HB3 ASN A 11 -12.221 -4.903 3.583 1.00 0.61 H new ATOM 0 HD21 ASN A 11 -10.782 -6.233 2.248 1.00 0.94 H new ATOM 0 HD22 ASN A 11 -9.164 -5.631 1.872 1.00 0.94 H new ATOM 168 N ALA A 12 -12.488 -2.965 -0.383 1.00 0.24 N ATOM 169 CA ALA A 12 -12.051 -2.024 -1.409 1.00 0.22 C ATOM 170 C ALA A 12 -13.036 -0.869 -1.568 1.00 0.26 C ATOM 171 O ALA A 12 -13.088 -0.221 -2.614 1.00 0.34 O ATOM 172 CB ALA A 12 -11.877 -2.747 -2.732 1.00 0.27 C ATOM 0 H ALA A 12 -12.882 -3.830 -0.754 1.00 0.24 H new ATOM 0 HA ALA A 12 -11.095 -1.604 -1.095 1.00 0.22 H new ATOM 0 HB1 ALA A 12 -11.551 -2.039 -3.494 1.00 0.27 H new ATOM 0 HB2 ALA A 12 -11.129 -3.532 -2.622 1.00 0.27 H new ATOM 0 HB3 ALA A 12 -12.826 -3.190 -3.032 1.00 0.27 H new ATOM 178 N THR A 13 -13.809 -0.619 -0.526 1.00 0.29 N ATOM 179 CA THR A 13 -14.748 0.483 -0.508 1.00 0.36 C ATOM 180 C THR A 13 -14.014 1.813 -0.658 1.00 0.31 C ATOM 181 O THR A 13 -12.986 2.026 -0.019 1.00 0.27 O ATOM 182 CB THR A 13 -15.569 0.459 0.788 1.00 0.44 C ATOM 183 OG1 THR A 13 -14.750 -0.006 1.872 1.00 0.45 O ATOM 184 CG2 THR A 13 -16.776 -0.449 0.641 1.00 0.56 C ATOM 0 H THR A 13 -13.802 -1.175 0.329 1.00 0.29 H new ATOM 0 HA THR A 13 -15.431 0.374 -1.351 1.00 0.36 H new ATOM 0 HB THR A 13 -15.915 1.471 0.996 1.00 0.44 H new ATOM 0 HG1 THR A 13 -15.277 -0.019 2.698 1.00 0.45 H new ATOM 0 HG21 THR A 13 -17.345 -0.452 1.571 1.00 0.56 H new ATOM 0 HG22 THR A 13 -17.408 -0.086 -0.170 1.00 0.56 H new ATOM 0 HG23 THR A 13 -16.444 -1.462 0.416 1.00 0.56 H new ATOM 192 N PRO A 14 -14.542 2.708 -1.519 1.00 0.37 N ATOM 193 CA PRO A 14 -13.893 3.970 -1.910 1.00 0.36 C ATOM 194 C PRO A 14 -13.127 4.680 -0.791 1.00 0.32 C ATOM 195 O PRO A 14 -12.004 5.143 -1.005 1.00 0.39 O ATOM 196 CB PRO A 14 -15.076 4.822 -2.354 1.00 0.45 C ATOM 197 CG PRO A 14 -16.047 3.855 -2.933 1.00 0.53 C ATOM 198 CD PRO A 14 -15.841 2.543 -2.205 1.00 0.49 C ATOM 0 HA PRO A 14 -13.126 3.793 -2.664 1.00 0.36 H new ATOM 0 HB2 PRO A 14 -15.511 5.363 -1.514 1.00 0.45 H new ATOM 0 HB3 PRO A 14 -14.773 5.566 -3.090 1.00 0.45 H new ATOM 0 HG2 PRO A 14 -17.070 4.211 -2.807 1.00 0.53 H new ATOM 0 HG3 PRO A 14 -15.881 3.734 -4.003 1.00 0.53 H new ATOM 0 HD2 PRO A 14 -16.645 2.352 -1.494 1.00 0.49 H new ATOM 0 HD3 PRO A 14 -15.821 1.702 -2.898 1.00 0.49 H new ATOM 206 N GLU A 15 -13.721 4.755 0.394 1.00 0.35 N ATOM 207 CA GLU A 15 -13.122 5.504 1.496 1.00 0.42 C ATOM 208 C GLU A 15 -11.839 4.830 1.988 1.00 0.34 C ATOM 209 O GLU A 15 -10.812 5.488 2.176 1.00 0.39 O ATOM 210 CB GLU A 15 -14.117 5.661 2.650 1.00 0.61 C ATOM 211 CG GLU A 15 -15.399 6.379 2.264 1.00 0.79 C ATOM 212 CD GLU A 15 -16.303 6.637 3.453 1.00 1.16 C ATOM 213 OE1 GLU A 15 -16.913 5.675 3.960 1.00 1.22 O ATOM 214 OE2 GLU A 15 -16.421 7.804 3.883 1.00 1.60 O ATOM 0 H GLU A 15 -14.611 4.310 0.617 1.00 0.35 H new ATOM 0 HA GLU A 15 -12.864 6.495 1.123 1.00 0.42 H new ATOM 0 HB2 GLU A 15 -14.368 4.674 3.037 1.00 0.61 H new ATOM 0 HB3 GLU A 15 -13.635 6.208 3.460 1.00 0.61 H new ATOM 0 HG2 GLU A 15 -15.151 7.328 1.788 1.00 0.79 H new ATOM 0 HG3 GLU A 15 -15.937 5.784 1.526 1.00 0.79 H new ATOM 221 N LYS A 16 -11.891 3.518 2.170 1.00 0.29 N ATOM 222 CA LYS A 16 -10.742 2.771 2.662 1.00 0.28 C ATOM 223 C LYS A 16 -9.786 2.449 1.520 1.00 0.22 C ATOM 224 O LYS A 16 -8.587 2.264 1.730 1.00 0.26 O ATOM 225 CB LYS A 16 -11.191 1.486 3.367 1.00 0.38 C ATOM 226 CG LYS A 16 -10.049 0.716 4.008 1.00 0.52 C ATOM 227 CD LYS A 16 -10.561 -0.373 4.932 1.00 1.03 C ATOM 228 CE LYS A 16 -9.422 -1.051 5.670 1.00 1.36 C ATOM 229 NZ LYS A 16 -9.915 -1.938 6.754 1.00 1.90 N ATOM 0 H LYS A 16 -12.717 2.949 1.984 1.00 0.29 H new ATOM 0 HA LYS A 16 -10.216 3.392 3.388 1.00 0.28 H new ATOM 0 HB2 LYS A 16 -11.924 1.738 4.133 1.00 0.38 H new ATOM 0 HB3 LYS A 16 -11.693 0.842 2.646 1.00 0.38 H new ATOM 0 HG2 LYS A 16 -9.427 0.272 3.231 1.00 0.52 H new ATOM 0 HG3 LYS A 16 -9.416 1.403 4.570 1.00 0.52 H new ATOM 0 HD2 LYS A 16 -11.259 0.056 5.651 1.00 1.03 H new ATOM 0 HD3 LYS A 16 -11.114 -1.113 4.354 1.00 1.03 H new ATOM 0 HE2 LYS A 16 -8.829 -1.634 4.965 1.00 1.36 H new ATOM 0 HE3 LYS A 16 -8.762 -0.294 6.093 1.00 1.36 H new ATOM 0 HZ1 LYS A 16 -9.106 -2.382 7.234 1.00 1.90 H new ATOM 0 HZ2 LYS A 16 -10.460 -1.378 7.440 1.00 1.90 H new ATOM 0 HZ3 LYS A 16 -10.525 -2.676 6.348 1.00 1.90 H new ATOM 243 N LEU A 17 -10.322 2.395 0.309 1.00 0.19 N ATOM 244 CA LEU A 17 -9.510 2.200 -0.882 1.00 0.21 C ATOM 245 C LEU A 17 -8.576 3.391 -1.063 1.00 0.21 C ATOM 246 O LEU A 17 -7.435 3.249 -1.503 1.00 0.26 O ATOM 247 CB LEU A 17 -10.406 2.035 -2.110 1.00 0.26 C ATOM 248 CG LEU A 17 -9.691 1.689 -3.415 1.00 0.32 C ATOM 249 CD1 LEU A 17 -8.942 0.374 -3.281 1.00 0.35 C ATOM 250 CD2 LEU A 17 -10.694 1.607 -4.548 1.00 0.41 C ATOM 0 H LEU A 17 -11.321 2.484 0.126 1.00 0.19 H new ATOM 0 HA LEU A 17 -8.914 1.295 -0.766 1.00 0.21 H new ATOM 0 HB2 LEU A 17 -11.137 1.254 -1.900 1.00 0.26 H new ATOM 0 HB3 LEU A 17 -10.962 2.961 -2.257 1.00 0.26 H new ATOM 0 HG LEU A 17 -8.969 2.475 -3.636 1.00 0.32 H new ATOM 0 HD11 LEU A 17 -8.439 0.144 -4.220 1.00 0.35 H new ATOM 0 HD12 LEU A 17 -8.203 0.456 -2.484 1.00 0.35 H new ATOM 0 HD13 LEU A 17 -9.646 -0.423 -3.042 1.00 0.35 H new ATOM 0 HD21 LEU A 17 -10.176 1.360 -5.475 1.00 0.41 H new ATOM 0 HD22 LEU A 17 -11.431 0.835 -4.327 1.00 0.41 H new ATOM 0 HD23 LEU A 17 -11.197 2.567 -4.658 1.00 0.41 H new ATOM 262 N ALA A 18 -9.075 4.562 -0.692 1.00 0.21 N ATOM 263 CA ALA A 18 -8.300 5.787 -0.748 1.00 0.26 C ATOM 264 C ALA A 18 -7.194 5.770 0.302 1.00 0.26 C ATOM 265 O ALA A 18 -6.066 6.187 0.037 1.00 0.31 O ATOM 266 CB ALA A 18 -9.210 6.983 -0.547 1.00 0.32 C ATOM 0 H ALA A 18 -10.026 4.686 -0.345 1.00 0.21 H new ATOM 0 HA ALA A 18 -7.833 5.863 -1.730 1.00 0.26 H new ATOM 0 HB1 ALA A 18 -8.621 7.899 -0.590 1.00 0.32 H new ATOM 0 HB2 ALA A 18 -9.967 7.000 -1.331 1.00 0.32 H new ATOM 0 HB3 ALA A 18 -9.697 6.910 0.425 1.00 0.32 H new ATOM 272 N LYS A 19 -7.526 5.282 1.493 1.00 0.26 N ATOM 273 CA LYS A 19 -6.540 5.129 2.556 1.00 0.32 C ATOM 274 C LYS A 19 -5.501 4.087 2.151 1.00 0.29 C ATOM 275 O LYS A 19 -4.321 4.200 2.484 1.00 0.34 O ATOM 276 CB LYS A 19 -7.209 4.717 3.870 1.00 0.40 C ATOM 277 CG LYS A 19 -6.244 4.695 5.046 1.00 0.58 C ATOM 278 CD LYS A 19 -6.890 4.137 6.303 1.00 1.26 C ATOM 279 CE LYS A 19 -5.907 4.131 7.464 1.00 1.57 C ATOM 280 NZ LYS A 19 -6.471 3.486 8.678 1.00 2.18 N ATOM 0 H LYS A 19 -8.469 4.986 1.746 1.00 0.26 H new ATOM 0 HA LYS A 19 -6.049 6.090 2.711 1.00 0.32 H new ATOM 0 HB2 LYS A 19 -8.024 5.407 4.089 1.00 0.40 H new ATOM 0 HB3 LYS A 19 -7.652 3.728 3.752 1.00 0.40 H new ATOM 0 HG2 LYS A 19 -5.373 4.093 4.789 1.00 0.58 H new ATOM 0 HG3 LYS A 19 -5.887 5.706 5.240 1.00 0.58 H new ATOM 0 HD2 LYS A 19 -7.763 4.735 6.564 1.00 1.26 H new ATOM 0 HD3 LYS A 19 -7.243 3.123 6.115 1.00 1.26 H new ATOM 0 HE2 LYS A 19 -4.999 3.607 7.166 1.00 1.57 H new ATOM 0 HE3 LYS A 19 -5.621 5.156 7.700 1.00 1.57 H new ATOM 0 HZ1 LYS A 19 -5.765 3.506 9.441 1.00 2.18 H new ATOM 0 HZ2 LYS A 19 -7.323 4.000 8.980 1.00 2.18 H new ATOM 0 HZ3 LYS A 19 -6.720 2.500 8.463 1.00 2.18 H new HETATM 294 CA 4PH A 20 -5.073 2.050 0.889 1.00 0.25 C HETATM 295 CB 4PH A 20 -5.896 0.975 0.166 1.00 0.25 C HETATM 296 CG 4PH A 20 -5.067 -0.085 -0.496 1.00 0.29 C HETATM 297 CD2 4PH A 20 -4.931 -0.113 -1.873 1.00 1.22 C HETATM 298 CD1 4PH A 20 -4.423 -1.050 0.257 1.00 1.23 C HETATM 299 CE2 4PH A 20 -4.164 -1.082 -2.488 1.00 1.24 C HETATM 300 CE1 4PH A 20 -3.654 -2.019 -0.350 1.00 1.24 C HETATM 301 CZ 4PH A 20 -3.524 -2.030 -1.722 1.00 0.38 C HETATM 302 C 4PH A 20 -4.052 2.678 -0.055 1.00 0.25 C HETATM 303 C33 4PH A 20 -2.704 -2.969 -2.331 1.00 0.43 C HETATM 304 O 4PH A 20 -2.860 2.394 0.035 1.00 0.28 O HETATM 305 N 4PH A 20 -5.956 3.074 1.423 1.00 0.24 N HETATM 0 H33B 4PH A 20 -3.286 -3.553 -3.044 1.00 0.43 H new HETATM 0 H33A 4PH A 20 -1.894 -2.460 -2.854 1.00 0.43 H new HETATM 0 HE2 4PH A 20 -4.066 -1.096 -3.573 1.00 1.24 H new HETATM 0 HE1 4PH A 20 -3.150 -2.774 0.253 1.00 1.24 H new HETATM 0 HD2 4PH A 20 -5.436 0.639 -2.479 1.00 1.22 H new HETATM 0 HD1 4PH A 20 -4.525 -1.044 1.342 1.00 1.23 H new HETATM 0 HB3 4PH A 20 -6.567 0.502 0.883 1.00 0.25 H new HETATM 0 HB2 4PH A 20 -6.521 1.456 -0.586 1.00 0.25 H new HETATM 0 HA 4PH A 20 -4.534 1.578 1.710 1.00 0.25 H new HETATM 0 H33 4PH A 20 -2.286 -3.633 -1.574 1.00 0.43 H new HETATM 0 H 4PH A 20 -6.964 3.001 1.285 1.00 0.24 H new ATOM 317 N GLN A 21 -4.523 3.548 -0.945 1.00 0.26 N ATOM 318 CA GLN A 21 -3.640 4.260 -1.864 1.00 0.30 C ATOM 319 C GLN A 21 -2.606 5.087 -1.108 1.00 0.31 C ATOM 320 O GLN A 21 -1.469 5.234 -1.558 1.00 0.34 O ATOM 321 CB GLN A 21 -4.451 5.153 -2.802 1.00 0.35 C ATOM 322 CG GLN A 21 -5.239 4.367 -3.833 1.00 0.40 C ATOM 323 CD GLN A 21 -4.335 3.612 -4.787 1.00 0.49 C ATOM 324 OE1 GLN A 21 -3.951 4.132 -5.833 1.00 0.63 O ATOM 325 NE2 GLN A 21 -3.981 2.387 -4.434 1.00 0.55 N ATOM 0 H GLN A 21 -5.512 3.777 -1.049 1.00 0.26 H new ATOM 0 HA GLN A 21 -3.108 3.517 -2.459 1.00 0.30 H new ATOM 0 HB2 GLN A 21 -5.138 5.760 -2.213 1.00 0.35 H new ATOM 0 HB3 GLN A 21 -3.777 5.840 -3.314 1.00 0.35 H new ATOM 0 HG2 GLN A 21 -5.898 3.663 -3.325 1.00 0.40 H new ATOM 0 HG3 GLN A 21 -5.875 5.048 -4.399 1.00 0.40 H new ATOM 0 HE21 GLN A 21 -4.321 1.991 -3.558 1.00 0.55 H new ATOM 0 HE22 GLN A 21 -3.368 1.839 -5.038 1.00 0.55 H new ATOM 334 N ALA A 22 -3.002 5.612 0.043 1.00 0.33 N ATOM 335 CA ALA A 22 -2.094 6.367 0.890 1.00 0.38 C ATOM 336 C ALA A 22 -0.982 5.466 1.411 1.00 0.36 C ATOM 337 O ALA A 22 0.192 5.831 1.392 1.00 0.39 O ATOM 338 CB ALA A 22 -2.856 6.995 2.043 1.00 0.47 C ATOM 0 H ALA A 22 -3.949 5.528 0.411 1.00 0.33 H new ATOM 0 HA ALA A 22 -1.641 7.163 0.298 1.00 0.38 H new ATOM 0 HB1 ALA A 22 -2.166 7.558 2.671 1.00 0.47 H new ATOM 0 HB2 ALA A 22 -3.620 7.666 1.651 1.00 0.47 H new ATOM 0 HB3 ALA A 22 -3.329 6.212 2.635 1.00 0.47 H new ATOM 344 N ASP A 23 -1.361 4.272 1.852 1.00 0.35 N ATOM 345 CA ASP A 23 -0.396 3.299 2.363 1.00 0.39 C ATOM 346 C ASP A 23 0.565 2.889 1.250 1.00 0.33 C ATOM 347 O ASP A 23 1.765 2.713 1.477 1.00 0.37 O ATOM 348 CB ASP A 23 -1.116 2.059 2.907 1.00 0.47 C ATOM 349 CG ASP A 23 -0.314 1.334 3.972 1.00 0.52 C ATOM 350 OD1 ASP A 23 -0.522 1.590 5.174 1.00 0.66 O ATOM 351 OD2 ASP A 23 0.550 0.507 3.602 1.00 0.59 O ATOM 0 H ASP A 23 -2.329 3.952 1.867 1.00 0.35 H new ATOM 0 HA ASP A 23 0.165 3.761 3.175 1.00 0.39 H new ATOM 0 HB2 ASP A 23 -2.079 2.357 3.323 1.00 0.47 H new ATOM 0 HB3 ASP A 23 -1.322 1.374 2.085 1.00 0.47 H new ATOM 356 N LEU A 24 0.023 2.756 0.040 1.00 0.29 N ATOM 357 CA LEU A 24 0.826 2.447 -1.141 1.00 0.29 C ATOM 358 C LEU A 24 1.823 3.554 -1.426 1.00 0.27 C ATOM 359 O LEU A 24 2.952 3.286 -1.818 1.00 0.28 O ATOM 360 CB LEU A 24 -0.061 2.224 -2.374 1.00 0.34 C ATOM 361 CG LEU A 24 -0.592 0.801 -2.566 1.00 0.43 C ATOM 362 CD1 LEU A 24 0.510 -0.121 -3.068 1.00 0.84 C ATOM 363 CD2 LEU A 24 -1.173 0.267 -1.273 1.00 0.80 C ATOM 0 H LEU A 24 -0.974 2.858 -0.148 1.00 0.29 H new ATOM 0 HA LEU A 24 1.370 1.526 -0.930 1.00 0.29 H new ATOM 0 HB2 LEU A 24 -0.911 2.903 -2.314 1.00 0.34 H new ATOM 0 HB3 LEU A 24 0.507 2.502 -3.262 1.00 0.34 H new ATOM 0 HG LEU A 24 -1.384 0.834 -3.314 1.00 0.43 H new ATOM 0 HD11 LEU A 24 0.112 -1.127 -3.198 1.00 0.84 H new ATOM 0 HD12 LEU A 24 0.885 0.247 -4.023 1.00 0.84 H new ATOM 0 HD13 LEU A 24 1.324 -0.144 -2.343 1.00 0.84 H new ATOM 0 HD21 LEU A 24 -1.545 -0.745 -1.432 1.00 0.80 H new ATOM 0 HD22 LEU A 24 -0.400 0.253 -0.505 1.00 0.80 H new ATOM 0 HD23 LEU A 24 -1.993 0.908 -0.951 1.00 0.80 H new ATOM 375 N ALA A 25 1.405 4.795 -1.215 1.00 0.30 N ATOM 376 CA ALA A 25 2.278 5.940 -1.439 1.00 0.35 C ATOM 377 C ALA A 25 3.531 5.830 -0.579 1.00 0.34 C ATOM 378 O ALA A 25 4.639 6.109 -1.041 1.00 0.39 O ATOM 379 CB ALA A 25 1.541 7.235 -1.148 1.00 0.42 C ATOM 0 H ALA A 25 0.468 5.035 -0.890 1.00 0.30 H new ATOM 0 HA ALA A 25 2.580 5.946 -2.486 1.00 0.35 H new ATOM 0 HB1 ALA A 25 2.208 8.080 -1.320 1.00 0.42 H new ATOM 0 HB2 ALA A 25 0.675 7.316 -1.805 1.00 0.42 H new ATOM 0 HB3 ALA A 25 1.210 7.240 -0.109 1.00 0.42 H new ATOM 385 N LYS A 26 3.346 5.402 0.664 1.00 0.34 N ATOM 386 CA LYS A 26 4.462 5.181 1.572 1.00 0.38 C ATOM 387 C LYS A 26 5.304 3.995 1.110 1.00 0.30 C ATOM 388 O LYS A 26 6.531 4.078 1.055 1.00 0.32 O ATOM 389 CB LYS A 26 3.970 4.939 3.004 1.00 0.48 C ATOM 390 CG LYS A 26 3.616 6.204 3.779 1.00 0.64 C ATOM 391 CD LYS A 26 2.383 6.897 3.228 1.00 1.38 C ATOM 392 CE LYS A 26 1.965 8.065 4.107 1.00 1.84 C ATOM 393 NZ LYS A 26 1.572 7.623 5.471 1.00 2.44 N ATOM 0 H LYS A 26 2.430 5.201 1.066 1.00 0.34 H new ATOM 0 HA LYS A 26 5.077 6.081 1.564 1.00 0.38 H new ATOM 0 HB2 LYS A 26 3.092 4.294 2.968 1.00 0.48 H new ATOM 0 HB3 LYS A 26 4.741 4.397 3.552 1.00 0.48 H new ATOM 0 HG2 LYS A 26 3.449 5.950 4.826 1.00 0.64 H new ATOM 0 HG3 LYS A 26 4.460 6.893 3.749 1.00 0.64 H new ATOM 0 HD2 LYS A 26 2.585 7.254 2.218 1.00 1.38 H new ATOM 0 HD3 LYS A 26 1.563 6.182 3.156 1.00 1.38 H new ATOM 0 HE2 LYS A 26 2.787 8.777 4.179 1.00 1.84 H new ATOM 0 HE3 LYS A 26 1.130 8.589 3.641 1.00 1.84 H new ATOM 0 HZ1 LYS A 26 1.017 8.372 5.932 1.00 2.44 H new ATOM 0 HZ2 LYS A 26 0.998 6.758 5.404 1.00 2.44 H new ATOM 0 HZ3 LYS A 26 2.426 7.429 6.033 1.00 2.44 H new HETATM 407 CA 4PH A 27 5.317 1.679 0.347 1.00 0.24 C HETATM 408 CB 4PH A 27 4.312 0.532 0.160 1.00 0.29 C HETATM 409 CG 4PH A 27 4.890 -0.678 -0.529 1.00 0.31 C HETATM 410 CD2 4PH A 27 4.428 -1.059 -1.778 1.00 0.33 C HETATM 411 CD1 4PH A 27 5.896 -1.427 0.064 1.00 0.37 C HETATM 412 CE2 4PH A 27 4.956 -2.156 -2.424 1.00 0.40 C HETATM 413 CE1 4PH A 27 6.432 -2.527 -0.581 1.00 0.43 C HETATM 414 CZ 4PH A 27 5.959 -2.885 -1.825 1.00 0.44 C HETATM 415 C 4PH A 27 6.115 1.892 -0.935 1.00 0.18 C HETATM 416 C33 4PH A 27 6.509 -3.976 -2.487 1.00 0.52 C HETATM 417 O 4PH A 27 7.286 1.537 -1.005 1.00 0.20 O HETATM 418 N 4PH A 27 4.633 2.902 0.756 1.00 0.25 N HETATM 0 H33B 4PH A 27 5.730 -4.711 -2.686 1.00 0.52 H new HETATM 0 H33A 4PH A 27 6.947 -3.647 -3.429 1.00 0.52 H new HETATM 0 HE2 4PH A 27 4.581 -2.446 -3.406 1.00 0.40 H new HETATM 0 HE1 4PH A 27 7.224 -3.107 -0.108 1.00 0.43 H new HETATM 0 HD2 4PH A 27 3.636 -0.483 -2.257 1.00 0.33 H new HETATM 0 HD1 4PH A 27 6.268 -1.146 1.049 1.00 0.37 H new HETATM 0 HB3 4PH A 27 3.929 0.234 1.136 1.00 0.29 H new HETATM 0 HB2 4PH A 27 3.463 0.896 -0.418 1.00 0.29 H new HETATM 0 HA 4PH A 27 6.014 1.410 1.141 1.00 0.24 H new HETATM 0 H33 4PH A 27 7.283 -4.427 -1.865 1.00 0.52 H new HETATM 0 H 4PH A 27 3.620 2.904 0.877 1.00 0.25 H new ATOM 430 N GLN A 28 5.484 2.489 -1.936 1.00 0.18 N ATOM 431 CA GLN A 28 6.117 2.685 -3.238 1.00 0.23 C ATOM 432 C GLN A 28 7.331 3.603 -3.130 1.00 0.23 C ATOM 433 O GLN A 28 8.270 3.502 -3.919 1.00 0.31 O ATOM 434 CB GLN A 28 5.101 3.246 -4.236 1.00 0.32 C ATOM 435 CG GLN A 28 4.005 2.247 -4.604 1.00 0.39 C ATOM 436 CD GLN A 28 2.862 2.867 -5.383 1.00 1.11 C ATOM 437 OE1 GLN A 28 2.571 4.130 -5.121 1.00 1.85 O flip ATOM 438 NE2 GLN A 28 2.232 2.206 -6.209 1.00 1.75 N flip ATOM 0 H GLN A 28 4.531 2.848 -1.874 1.00 0.18 H new ATOM 0 HA GLN A 28 6.467 1.717 -3.598 1.00 0.23 H new ATOM 0 HB2 GLN A 28 4.642 4.140 -3.814 1.00 0.32 H new ATOM 0 HB3 GLN A 28 5.623 3.553 -5.142 1.00 0.32 H new ATOM 0 HG2 GLN A 28 4.442 1.441 -5.194 1.00 0.39 H new ATOM 0 HG3 GLN A 28 3.612 1.798 -3.692 1.00 0.39 H new ATOM 0 HE21 GLN A 28 2.486 1.234 -6.385 1.00 1.75 H new ATOM 0 HE22 GLN A 28 1.457 2.631 -6.718 1.00 1.75 H new ATOM 447 N LYS A 29 7.310 4.491 -2.148 1.00 0.23 N ATOM 448 CA LYS A 29 8.443 5.370 -1.896 1.00 0.30 C ATOM 449 C LYS A 29 9.533 4.628 -1.123 1.00 0.25 C ATOM 450 O LYS A 29 10.709 4.678 -1.484 1.00 0.31 O ATOM 451 CB LYS A 29 7.994 6.610 -1.117 1.00 0.43 C ATOM 452 CG LYS A 29 9.137 7.549 -0.762 1.00 0.56 C ATOM 453 CD LYS A 29 8.658 8.734 0.064 1.00 1.39 C ATOM 454 CE LYS A 29 7.813 9.695 -0.758 1.00 1.98 C ATOM 455 NZ LYS A 29 8.605 10.354 -1.831 1.00 2.62 N ATOM 0 H LYS A 29 6.523 4.623 -1.513 1.00 0.23 H new ATOM 0 HA LYS A 29 8.851 5.689 -2.855 1.00 0.30 H new ATOM 0 HB2 LYS A 29 7.257 7.154 -1.708 1.00 0.43 H new ATOM 0 HB3 LYS A 29 7.496 6.293 -0.201 1.00 0.43 H new ATOM 0 HG2 LYS A 29 9.898 7.002 -0.205 1.00 0.56 H new ATOM 0 HG3 LYS A 29 9.609 7.910 -1.676 1.00 0.56 H new ATOM 0 HD2 LYS A 29 8.076 8.373 0.912 1.00 1.39 H new ATOM 0 HD3 LYS A 29 9.519 9.265 0.471 1.00 1.39 H new ATOM 0 HE2 LYS A 29 6.978 9.154 -1.204 1.00 1.98 H new ATOM 0 HE3 LYS A 29 7.387 10.455 -0.103 1.00 1.98 H new ATOM 0 HZ1 LYS A 29 8.086 11.182 -2.187 1.00 2.62 H new ATOM 0 HZ2 LYS A 29 9.523 10.659 -1.448 1.00 2.62 H new ATOM 0 HZ3 LYS A 29 8.761 9.682 -2.610 1.00 2.62 H new ATOM 469 N ASP A 30 9.133 3.922 -0.070 1.00 0.23 N ATOM 470 CA ASP A 30 10.084 3.205 0.782 1.00 0.30 C ATOM 471 C ASP A 30 10.728 2.046 0.024 1.00 0.30 C ATOM 472 O ASP A 30 11.901 1.734 0.226 1.00 0.38 O ATOM 473 CB ASP A 30 9.394 2.698 2.058 1.00 0.41 C ATOM 474 CG ASP A 30 10.333 1.946 2.982 1.00 0.55 C ATOM 475 OD1 ASP A 30 11.406 2.491 3.318 1.00 0.73 O ATOM 476 OD2 ASP A 30 10.012 0.802 3.369 1.00 0.67 O ATOM 0 H ASP A 30 8.158 3.829 0.216 1.00 0.23 H new ATOM 0 HA ASP A 30 10.871 3.902 1.070 1.00 0.30 H new ATOM 0 HB2 ASP A 30 8.967 3.545 2.594 1.00 0.41 H new ATOM 0 HB3 ASP A 30 8.566 2.046 1.782 1.00 0.41 H new ATOM 481 N LEU A 31 9.959 1.427 -0.864 1.00 0.26 N ATOM 482 CA LEU A 31 10.459 0.343 -1.701 1.00 0.35 C ATOM 483 C LEU A 31 11.503 0.885 -2.675 1.00 0.38 C ATOM 484 O LEU A 31 12.544 0.266 -2.897 1.00 0.47 O ATOM 485 CB LEU A 31 9.291 -0.310 -2.462 1.00 0.38 C ATOM 486 CG LEU A 31 9.514 -1.744 -2.968 1.00 0.55 C ATOM 487 CD1 LEU A 31 10.513 -1.791 -4.110 1.00 0.71 C ATOM 488 CD2 LEU A 31 9.969 -2.640 -1.830 1.00 1.09 C ATOM 0 H LEU A 31 8.979 1.660 -1.024 1.00 0.26 H new ATOM 0 HA LEU A 31 10.929 -0.415 -1.074 1.00 0.35 H new ATOM 0 HB2 LEU A 31 8.418 -0.311 -1.810 1.00 0.38 H new ATOM 0 HB3 LEU A 31 9.048 0.319 -3.318 1.00 0.38 H new ATOM 0 HG LEU A 31 8.561 -2.110 -3.351 1.00 0.55 H new ATOM 0 HD11 LEU A 31 10.642 -2.822 -4.438 1.00 0.71 H new ATOM 0 HD12 LEU A 31 10.145 -1.189 -4.941 1.00 0.71 H new ATOM 0 HD13 LEU A 31 11.471 -1.395 -3.772 1.00 0.71 H new ATOM 0 HD21 LEU A 31 10.123 -3.652 -2.203 1.00 1.09 H new ATOM 0 HD22 LEU A 31 10.904 -2.259 -1.418 1.00 1.09 H new ATOM 0 HD23 LEU A 31 9.208 -2.653 -1.050 1.00 1.09 H new ATOM 500 N ALA A 32 11.218 2.050 -3.244 1.00 0.38 N ATOM 501 CA ALA A 32 12.139 2.709 -4.159 1.00 0.47 C ATOM 502 C ALA A 32 13.434 3.073 -3.444 1.00 0.48 C ATOM 503 O ALA A 32 14.523 2.970 -4.008 1.00 0.59 O ATOM 504 CB ALA A 32 11.492 3.951 -4.748 1.00 0.54 C ATOM 0 H ALA A 32 10.349 2.560 -3.085 1.00 0.38 H new ATOM 0 HA ALA A 32 12.377 2.020 -4.969 1.00 0.47 H new ATOM 0 HB1 ALA A 32 12.190 4.436 -5.431 1.00 0.54 H new ATOM 0 HB2 ALA A 32 10.590 3.669 -5.291 1.00 0.54 H new ATOM 0 HB3 ALA A 32 11.231 4.641 -3.945 1.00 0.54 H new ATOM 510 N ASP A 33 13.297 3.496 -2.195 1.00 0.44 N ATOM 511 CA ASP A 33 14.447 3.810 -1.354 1.00 0.54 C ATOM 512 C ASP A 33 15.249 2.552 -1.039 1.00 0.58 C ATOM 513 O ASP A 33 16.477 2.551 -1.113 1.00 0.72 O ATOM 514 CB ASP A 33 13.989 4.482 -0.055 1.00 0.61 C ATOM 515 CG ASP A 33 15.113 4.633 0.950 1.00 0.77 C ATOM 516 OD1 ASP A 33 15.928 5.567 0.792 1.00 0.92 O ATOM 517 OD2 ASP A 33 15.189 3.820 1.894 1.00 0.82 O ATOM 0 H ASP A 33 12.395 3.631 -1.738 1.00 0.44 H new ATOM 0 HA ASP A 33 15.090 4.499 -1.901 1.00 0.54 H new ATOM 0 HB2 ASP A 33 13.577 5.465 -0.284 1.00 0.61 H new ATOM 0 HB3 ASP A 33 13.185 3.895 0.390 1.00 0.61 H new HETATM 522 CA 4PH A 34 15.175 0.206 -0.376 1.00 0.64 C HETATM 523 CB 4PH A 34 14.120 -0.795 0.105 1.00 0.63 C HETATM 524 CG 4PH A 34 14.675 -2.136 0.493 1.00 0.76 C HETATM 525 CD2 4PH A 34 15.465 -2.269 1.621 1.00 1.65 C HETATM 526 CD1 4PH A 34 14.408 -3.261 -0.270 1.00 1.21 C HETATM 527 CE2 4PH A 34 15.978 -3.500 1.983 1.00 1.77 C HETATM 528 CE1 4PH A 34 14.916 -4.494 0.088 1.00 1.26 C HETATM 529 CZ 4PH A 34 15.700 -4.609 1.214 1.00 1.04 C HETATM 530 C 4PH A 34 15.923 -0.353 -1.584 1.00 0.74 C HETATM 531 C33 4PH A 34 16.210 -5.848 1.576 1.00 1.19 C HETATM 532 O 4PH A 34 17.020 -0.899 -1.454 1.00 1.40 O HETATM 533 N 4PH A 34 14.544 1.481 -0.696 1.00 0.53 N HETATM 0 H33B 4PH A 34 17.299 -5.803 1.590 1.00 1.19 H new HETATM 0 H33A 4PH A 34 15.845 -6.116 2.567 1.00 1.19 H new HETATM 0 HE2 4PH A 34 16.600 -3.593 2.873 1.00 1.77 H new HETATM 0 HE1 4PH A 34 14.697 -5.373 -0.518 1.00 1.26 H new HETATM 0 HD2 4PH A 34 15.685 -1.393 2.231 1.00 1.65 H new HETATM 0 HD1 4PH A 34 13.790 -3.172 -1.163 1.00 1.21 H new HETATM 0 HB3 4PH A 34 13.596 -0.370 0.961 1.00 0.63 H new HETATM 0 HB2 4PH A 34 13.381 -0.935 -0.684 1.00 0.63 H new HETATM 0 HA 4PH A 34 15.899 0.372 0.422 1.00 0.64 H new HETATM 0 H33 4PH A 34 15.887 -6.599 0.855 1.00 1.19 H new HETATM 0 H 4PH A 34 13.537 1.594 -0.583 1.00 0.53 H new HETATM 545 N NH2 A 35 15.328 -0.216 -2.758 1.00 1.30 N TER 548 NH2 A 35