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 0A1 HN2 : A 20 0A1 N : A 19 LYS C :(H bumps) USER MOD NoAdj-H: A 27 0A1 HN2 : A 27 0A1 N : A 26 LYS C :(H bumps) USER MOD NoAdj-H: A 34 0A1 HN2 : A 34 0A1 N : A 33 ASP C :(H bumps) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0798 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+ 164:sc= -0.0689 (180deg=-0.349) USER MOD Single : A 11 ASN :FLIP amide:sc= 0 F(o=-0.76,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 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 K(o=0,f=-0.79) USER MOD Single : A 26 LYS NZ :NH3+ -170:sc=-0.00132 (180deg=-0.136) USER MOD Single : A 28 GLN : amide:sc= -0.533 X(o=-0.53,f=-0.77) USER MOD Single : A 29 LYS NZ :NH3+ 165:sc= -0.046 (180deg=-0.274) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 12.744 -6.526 3.140 1.00 0.95 C HETATM 2 O ACE A 0 13.145 -5.442 3.566 1.00 0.95 O HETATM 3 CH3 ACE A 0 13.362 -7.813 3.612 1.00 1.17 C HETATM 0 H1 ACE A 0 12.599 -8.430 4.086 1.00 1.17 H new HETATM 0 H2 ACE A 0 13.784 -8.348 2.761 1.00 1.17 H new HETATM 0 H3 ACE A 0 14.152 -7.595 4.331 1.00 1.17 H new ATOM 7 N PRO A 1 11.754 -6.614 2.238 1.00 0.84 N ATOM 8 CA PRO A 1 10.974 -5.452 1.807 1.00 0.69 C ATOM 9 C PRO A 1 10.158 -4.851 2.946 1.00 0.57 C ATOM 10 O PRO A 1 9.985 -5.474 3.997 1.00 0.60 O ATOM 11 CB PRO A 1 10.040 -6.013 0.729 1.00 0.75 C ATOM 12 CG PRO A 1 10.007 -7.484 0.948 1.00 0.91 C ATOM 13 CD PRO A 1 11.328 -7.851 1.560 1.00 0.97 C ATOM 0 HA PRO A 1 11.617 -4.647 1.452 1.00 0.69 H new ATOM 0 HB2 PRO A 1 9.042 -5.582 0.813 1.00 0.75 H new ATOM 0 HB3 PRO A 1 10.407 -5.774 -0.269 1.00 0.75 H new ATOM 0 HG2 PRO A 1 9.184 -7.760 1.607 1.00 0.91 H new ATOM 0 HG3 PRO A 1 9.854 -8.013 0.008 1.00 0.91 H new ATOM 0 HD2 PRO A 1 11.228 -8.679 2.262 1.00 0.97 H new ATOM 0 HD3 PRO A 1 12.048 -8.161 0.803 1.00 0.97 H new ATOM 21 N PRO A 2 9.660 -3.625 2.757 1.00 0.51 N ATOM 22 CA PRO A 2 8.761 -2.986 3.717 1.00 0.47 C ATOM 23 C PRO A 2 7.415 -3.698 3.791 1.00 0.42 C ATOM 24 O PRO A 2 7.175 -4.683 3.087 1.00 0.43 O ATOM 25 CB PRO A 2 8.590 -1.568 3.170 1.00 0.50 C ATOM 26 CG PRO A 2 8.949 -1.650 1.728 1.00 0.55 C ATOM 27 CD PRO A 2 9.945 -2.762 1.598 1.00 0.56 C ATOM 0 HA PRO A 2 9.160 -3.010 4.731 1.00 0.47 H new ATOM 0 HB2 PRO A 2 7.566 -1.219 3.300 1.00 0.50 H new ATOM 0 HB3 PRO A 2 9.236 -0.864 3.695 1.00 0.50 H new ATOM 0 HG2 PRO A 2 8.066 -1.847 1.119 1.00 0.55 H new ATOM 0 HG3 PRO A 2 9.372 -0.708 1.380 1.00 0.55 H new ATOM 0 HD2 PRO A 2 9.823 -3.301 0.658 1.00 0.56 H new ATOM 0 HD3 PRO A 2 10.968 -2.387 1.620 1.00 0.56 H new ATOM 35 N THR A 3 6.544 -3.206 4.649 1.00 0.45 N ATOM 36 CA THR A 3 5.228 -3.790 4.814 1.00 0.45 C ATOM 37 C THR A 3 4.321 -3.452 3.638 1.00 0.38 C ATOM 38 O THR A 3 3.976 -2.291 3.419 1.00 0.44 O ATOM 39 CB THR A 3 4.585 -3.314 6.124 1.00 0.57 C ATOM 40 OG1 THR A 3 4.920 -1.939 6.362 1.00 0.63 O ATOM 41 CG2 THR A 3 5.049 -4.170 7.289 1.00 0.70 C ATOM 0 H THR A 3 6.725 -2.399 5.246 1.00 0.45 H new ATOM 0 HA THR A 3 5.351 -4.872 4.852 1.00 0.45 H new ATOM 0 HB THR A 3 3.503 -3.409 6.034 1.00 0.57 H new ATOM 0 HG1 THR A 3 4.505 -1.641 7.198 1.00 0.63 H new ATOM 0 HG21 THR A 3 4.582 -3.817 8.209 1.00 0.70 H new ATOM 0 HG22 THR A 3 4.766 -5.208 7.114 1.00 0.70 H new ATOM 0 HG23 THR A 3 6.133 -4.101 7.382 1.00 0.70 H new ATOM 49 N LYS A 4 3.961 -4.468 2.872 1.00 0.36 N ATOM 50 CA LYS A 4 3.077 -4.284 1.736 1.00 0.32 C ATOM 51 C LYS A 4 1.628 -4.496 2.157 1.00 0.30 C ATOM 52 O LYS A 4 1.331 -5.404 2.937 1.00 0.37 O ATOM 53 CB LYS A 4 3.470 -5.226 0.599 1.00 0.40 C ATOM 54 CG LYS A 4 3.599 -6.683 1.005 1.00 0.54 C ATOM 55 CD LYS A 4 4.481 -7.434 0.026 1.00 0.91 C ATOM 56 CE LYS A 4 3.879 -7.465 -1.372 1.00 1.42 C ATOM 57 NZ LYS A 4 4.783 -8.124 -2.353 1.00 1.96 N ATOM 0 H LYS A 4 4.268 -5.430 3.017 1.00 0.36 H new ATOM 0 HA LYS A 4 3.175 -3.262 1.371 1.00 0.32 H new ATOM 0 HB2 LYS A 4 2.727 -5.147 -0.194 1.00 0.40 H new ATOM 0 HB3 LYS A 4 4.420 -4.893 0.180 1.00 0.40 H new ATOM 0 HG2 LYS A 4 4.020 -6.751 2.008 1.00 0.54 H new ATOM 0 HG3 LYS A 4 2.612 -7.145 1.042 1.00 0.54 H new ATOM 0 HD2 LYS A 4 5.463 -6.964 -0.012 1.00 0.91 H new ATOM 0 HD3 LYS A 4 4.630 -8.454 0.380 1.00 0.91 H new ATOM 0 HE2 LYS A 4 2.926 -7.994 -1.345 1.00 1.42 H new ATOM 0 HE3 LYS A 4 3.669 -6.447 -1.699 1.00 1.42 H new ATOM 0 HZ1 LYS A 4 4.336 -8.124 -3.292 1.00 1.96 H new ATOM 0 HZ2 LYS A 4 5.683 -7.605 -2.399 1.00 1.96 H new ATOM 0 HZ3 LYS A 4 4.963 -9.104 -2.055 1.00 1.96 H new ATOM 71 N PRO A 5 0.713 -3.651 1.672 1.00 0.29 N ATOM 72 CA PRO A 5 -0.686 -3.700 2.073 1.00 0.33 C ATOM 73 C PRO A 5 -1.497 -4.725 1.284 1.00 0.33 C ATOM 74 O PRO A 5 -1.026 -5.279 0.285 1.00 0.42 O ATOM 75 CB PRO A 5 -1.177 -2.283 1.786 1.00 0.38 C ATOM 76 CG PRO A 5 -0.291 -1.748 0.708 1.00 0.44 C ATOM 77 CD PRO A 5 0.968 -2.580 0.692 1.00 0.36 C ATOM 0 HA PRO A 5 -0.800 -4.008 3.112 1.00 0.33 H new ATOM 0 HB2 PRO A 5 -2.219 -2.289 1.467 1.00 0.38 H new ATOM 0 HB3 PRO A 5 -1.121 -1.662 2.680 1.00 0.38 H new ATOM 0 HG2 PRO A 5 -0.793 -1.796 -0.258 1.00 0.44 H new ATOM 0 HG3 PRO A 5 -0.054 -0.700 0.893 1.00 0.44 H new ATOM 0 HD2 PRO A 5 1.162 -2.987 -0.300 1.00 0.36 H new ATOM 0 HD3 PRO A 5 1.840 -1.987 0.969 1.00 0.36 H new ATOM 85 N THR A 6 -2.714 -4.975 1.744 1.00 0.41 N ATOM 86 CA THR A 6 -3.595 -5.934 1.098 1.00 0.48 C ATOM 87 C THR A 6 -4.235 -5.324 -0.144 1.00 0.36 C ATOM 88 O THR A 6 -4.466 -4.116 -0.210 1.00 0.34 O ATOM 89 CB THR A 6 -4.693 -6.436 2.067 1.00 0.68 C ATOM 90 OG1 THR A 6 -5.478 -7.466 1.451 1.00 0.79 O ATOM 91 CG2 THR A 6 -5.608 -5.298 2.504 1.00 0.74 C ATOM 0 H THR A 6 -3.115 -4.524 2.567 1.00 0.41 H new ATOM 0 HA THR A 6 -2.987 -6.789 0.801 1.00 0.48 H new ATOM 0 HB THR A 6 -4.191 -6.839 2.947 1.00 0.68 H new ATOM 0 HG1 THR A 6 -6.166 -7.772 2.078 1.00 0.79 H new ATOM 0 HG21 THR A 6 -6.368 -5.683 3.184 1.00 0.74 H new ATOM 0 HG22 THR A 6 -5.020 -4.533 3.012 1.00 0.74 H new ATOM 0 HG23 THR A 6 -6.091 -4.863 1.629 1.00 0.74 H new ATOM 99 N LYS A 7 -4.501 -6.161 -1.134 1.00 0.36 N ATOM 100 CA LYS A 7 -5.099 -5.706 -2.377 1.00 0.30 C ATOM 101 C LYS A 7 -6.603 -5.528 -2.219 1.00 0.28 C ATOM 102 O LYS A 7 -7.296 -6.424 -1.729 1.00 0.37 O ATOM 103 CB LYS A 7 -4.807 -6.701 -3.502 1.00 0.38 C ATOM 104 CG LYS A 7 -3.323 -6.944 -3.725 1.00 0.52 C ATOM 105 CD LYS A 7 -2.587 -5.645 -4.003 1.00 0.64 C ATOM 106 CE LYS A 7 -1.118 -5.885 -4.311 1.00 0.88 C ATOM 107 NZ LYS A 7 -0.927 -6.782 -5.480 1.00 1.68 N ATOM 0 H LYS A 7 -4.311 -7.163 -1.100 1.00 0.36 H new ATOM 0 HA LYS A 7 -4.660 -4.741 -2.632 1.00 0.30 H new ATOM 0 HB2 LYS A 7 -5.292 -7.650 -3.273 1.00 0.38 H new ATOM 0 HB3 LYS A 7 -5.250 -6.332 -4.427 1.00 0.38 H new ATOM 0 HG2 LYS A 7 -2.895 -7.426 -2.846 1.00 0.52 H new ATOM 0 HG3 LYS A 7 -3.186 -7.628 -4.562 1.00 0.52 H new ATOM 0 HD2 LYS A 7 -3.056 -5.134 -4.844 1.00 0.64 H new ATOM 0 HD3 LYS A 7 -2.675 -4.985 -3.140 1.00 0.64 H new ATOM 0 HE2 LYS A 7 -0.629 -4.930 -4.504 1.00 0.88 H new ATOM 0 HE3 LYS A 7 -0.632 -6.321 -3.438 1.00 0.88 H new ATOM 0 HZ1 LYS A 7 0.053 -6.705 -5.820 1.00 1.68 H new ATOM 0 HZ2 LYS A 7 -1.120 -7.765 -5.199 1.00 1.68 H new ATOM 0 HZ3 LYS A 7 -1.580 -6.505 -6.240 1.00 1.68 H new ATOM 121 N PRO A 8 -7.124 -4.362 -2.617 1.00 0.30 N ATOM 122 CA PRO A 8 -8.555 -4.085 -2.571 1.00 0.36 C ATOM 123 C PRO A 8 -9.306 -4.682 -3.764 1.00 0.28 C ATOM 124 O PRO A 8 -9.269 -4.144 -4.873 1.00 0.35 O ATOM 125 CB PRO A 8 -8.605 -2.559 -2.602 1.00 0.55 C ATOM 126 CG PRO A 8 -7.392 -2.147 -3.362 1.00 0.73 C ATOM 127 CD PRO A 8 -6.351 -3.208 -3.117 1.00 0.37 C ATOM 0 HA PRO A 8 -9.036 -4.526 -1.698 1.00 0.36 H new ATOM 0 HB2 PRO A 8 -9.514 -2.204 -3.088 1.00 0.55 H new ATOM 0 HB3 PRO A 8 -8.599 -2.144 -1.594 1.00 0.55 H new ATOM 0 HG2 PRO A 8 -7.613 -2.059 -4.426 1.00 0.73 H new ATOM 0 HG3 PRO A 8 -7.038 -1.172 -3.028 1.00 0.73 H new ATOM 0 HD2 PRO A 8 -5.811 -3.456 -4.031 1.00 0.37 H new ATOM 0 HD3 PRO A 8 -5.610 -2.879 -2.389 1.00 0.37 H new ATOM 135 N GLY A 9 -9.971 -5.804 -3.534 1.00 0.31 N ATOM 136 CA GLY A 9 -10.745 -6.436 -4.585 1.00 0.37 C ATOM 137 C GLY A 9 -12.220 -6.134 -4.466 1.00 0.47 C ATOM 138 O GLY A 9 -12.783 -5.385 -5.267 1.00 0.51 O ATOM 0 H GLY A 9 -9.989 -6.290 -2.637 1.00 0.31 H new ATOM 0 HA2 GLY A 9 -10.383 -6.096 -5.555 1.00 0.37 H new ATOM 0 HA3 GLY A 9 -10.592 -7.515 -4.548 1.00 0.37 H new ATOM 142 N ASP A 10 -12.842 -6.711 -3.456 1.00 0.62 N ATOM 143 CA ASP A 10 -14.254 -6.468 -3.185 1.00 0.82 C ATOM 144 C ASP A 10 -14.411 -5.427 -2.090 1.00 0.85 C ATOM 145 O ASP A 10 -15.391 -4.685 -2.045 1.00 1.09 O ATOM 146 CB ASP A 10 -14.961 -7.764 -2.787 1.00 1.05 C ATOM 147 CG ASP A 10 -16.413 -7.542 -2.412 1.00 1.81 C ATOM 148 OD1 ASP A 10 -16.750 -7.688 -1.221 1.00 2.41 O ATOM 149 OD2 ASP A 10 -17.219 -7.216 -3.306 1.00 2.32 O ATOM 0 H ASP A 10 -12.393 -7.355 -2.804 1.00 0.62 H new ATOM 0 HA ASP A 10 -14.716 -6.091 -4.097 1.00 0.82 H new ATOM 0 HB2 ASP A 10 -14.907 -8.472 -3.614 1.00 1.05 H new ATOM 0 HB3 ASP A 10 -14.437 -8.216 -1.945 1.00 1.05 H new ATOM 154 N ASN A 11 -13.407 -5.345 -1.239 1.00 0.71 N ATOM 155 CA ASN A 11 -13.402 -4.397 -0.132 1.00 0.81 C ATOM 156 C ASN A 11 -12.783 -3.086 -0.591 1.00 0.62 C ATOM 157 O ASN A 11 -12.334 -2.275 0.217 1.00 0.71 O ATOM 158 CB ASN A 11 -12.618 -4.959 1.059 1.00 1.00 C ATOM 159 CG ASN A 11 -13.212 -6.240 1.621 1.00 1.72 C ATOM 160 OD1 ASN A 11 -14.532 -6.361 1.586 1.00 2.31 O flip ATOM 161 ND2 ASN A 11 -12.484 -7.115 2.096 1.00 2.49 N flip ATOM 0 H ASN A 11 -12.573 -5.929 -1.291 1.00 0.71 H new ATOM 0 HA ASN A 11 -14.430 -4.223 0.187 1.00 0.81 H new ATOM 0 HB2 ASN A 11 -11.590 -5.148 0.751 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -12.581 -4.208 1.848 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -11.472 -6.987 2.106 1.00 2.49 H new ATOM 0 HD22 ASN A 11 -12.894 -7.967 2.479 1.00 2.49 H new ATOM 168 N ALA A 12 -12.784 -2.888 -1.904 1.00 0.42 N ATOM 169 CA ALA A 12 -12.121 -1.755 -2.535 1.00 0.31 C ATOM 170 C ALA A 12 -12.911 -0.458 -2.393 1.00 0.32 C ATOM 171 O ALA A 12 -12.792 0.439 -3.228 1.00 0.40 O ATOM 172 CB ALA A 12 -11.902 -2.056 -4.002 1.00 0.32 C ATOM 0 H ALA A 12 -13.248 -3.513 -2.564 1.00 0.42 H new ATOM 0 HA ALA A 12 -11.168 -1.610 -2.026 1.00 0.31 H new ATOM 0 HB1 ALA A 12 -11.406 -1.210 -4.477 1.00 0.32 H new ATOM 0 HB2 ALA A 12 -11.279 -2.945 -4.102 1.00 0.32 H new ATOM 0 HB3 ALA A 12 -12.863 -2.231 -4.485 1.00 0.32 H new ATOM 178 N THR A 13 -13.694 -0.359 -1.333 1.00 0.36 N ATOM 179 CA THR A 13 -14.461 0.844 -1.047 1.00 0.43 C ATOM 180 C THR A 13 -13.532 2.046 -0.918 1.00 0.33 C ATOM 181 O THR A 13 -12.360 1.884 -0.581 1.00 0.24 O ATOM 182 CB THR A 13 -15.265 0.682 0.257 1.00 0.56 C ATOM 183 OG1 THR A 13 -14.417 0.164 1.291 1.00 0.59 O ATOM 184 CG2 THR A 13 -16.448 -0.247 0.054 1.00 0.74 C ATOM 0 H THR A 13 -13.817 -1.105 -0.649 1.00 0.36 H new ATOM 0 HA THR A 13 -15.153 1.006 -1.874 1.00 0.43 H new ATOM 0 HB THR A 13 -15.642 1.662 0.550 1.00 0.56 H new ATOM 0 HG1 THR A 13 -14.933 0.065 2.118 1.00 0.59 H new ATOM 0 HG21 THR A 13 -16.999 -0.344 0.989 1.00 0.74 H new ATOM 0 HG22 THR A 13 -17.105 0.163 -0.713 1.00 0.74 H new ATOM 0 HG23 THR A 13 -16.091 -1.228 -0.260 1.00 0.74 H new ATOM 192 N PRO A 14 -14.036 3.266 -1.180 1.00 0.40 N ATOM 193 CA PRO A 14 -13.231 4.490 -1.093 1.00 0.38 C ATOM 194 C PRO A 14 -12.470 4.583 0.225 1.00 0.30 C ATOM 195 O PRO A 14 -11.353 5.099 0.279 1.00 0.32 O ATOM 196 CB PRO A 14 -14.271 5.604 -1.186 1.00 0.52 C ATOM 197 CG PRO A 14 -15.415 5.011 -1.928 1.00 0.68 C ATOM 198 CD PRO A 14 -15.427 3.546 -1.585 1.00 0.56 C ATOM 0 HA PRO A 14 -12.468 4.535 -1.870 1.00 0.38 H new ATOM 0 HB2 PRO A 14 -14.577 5.941 -0.195 1.00 0.52 H new ATOM 0 HB3 PRO A 14 -13.871 6.473 -1.709 1.00 0.52 H new ATOM 0 HG2 PRO A 14 -16.353 5.485 -1.640 1.00 0.68 H new ATOM 0 HG3 PRO A 14 -15.300 5.158 -3.002 1.00 0.68 H new ATOM 0 HD2 PRO A 14 -16.129 3.330 -0.780 1.00 0.56 H new ATOM 0 HD3 PRO A 14 -15.725 2.938 -2.439 1.00 0.56 H new ATOM 206 N GLU A 15 -13.078 4.051 1.278 1.00 0.34 N ATOM 207 CA GLU A 15 -12.492 4.074 2.607 1.00 0.38 C ATOM 208 C GLU A 15 -11.205 3.252 2.664 1.00 0.32 C ATOM 209 O GLU A 15 -10.168 3.738 3.118 1.00 0.39 O ATOM 210 CB GLU A 15 -13.502 3.544 3.616 1.00 0.53 C ATOM 211 CG GLU A 15 -14.766 4.381 3.696 1.00 0.69 C ATOM 212 CD GLU A 15 -15.822 3.767 4.588 1.00 1.65 C ATOM 213 OE1 GLU A 15 -15.645 3.789 5.825 1.00 1.97 O ATOM 214 OE2 GLU A 15 -16.835 3.266 4.063 1.00 2.44 O ATOM 0 H GLU A 15 -13.988 3.593 1.232 1.00 0.34 H new ATOM 0 HA GLU A 15 -12.236 5.105 2.853 1.00 0.38 H new ATOM 0 HB2 GLU A 15 -13.768 2.521 3.350 1.00 0.53 H new ATOM 0 HB3 GLU A 15 -13.036 3.507 4.601 1.00 0.53 H new ATOM 0 HG2 GLU A 15 -14.515 5.374 4.069 1.00 0.69 H new ATOM 0 HG3 GLU A 15 -15.174 4.510 2.694 1.00 0.69 H new ATOM 221 N LYS A 16 -11.266 2.018 2.182 1.00 0.27 N ATOM 222 CA LYS A 16 -10.124 1.120 2.264 1.00 0.26 C ATOM 223 C LYS A 16 -9.180 1.336 1.092 1.00 0.19 C ATOM 224 O LYS A 16 -7.976 1.105 1.200 1.00 0.25 O ATOM 225 CB LYS A 16 -10.587 -0.334 2.305 1.00 0.30 C ATOM 226 CG LYS A 16 -9.515 -1.286 2.805 1.00 0.44 C ATOM 227 CD LYS A 16 -10.084 -2.660 3.103 1.00 1.16 C ATOM 228 CE LYS A 16 -9.044 -3.566 3.738 1.00 1.17 C ATOM 229 NZ LYS A 16 -9.628 -4.858 4.180 1.00 1.80 N ATOM 0 H LYS A 16 -12.090 1.618 1.733 1.00 0.27 H new ATOM 0 HA LYS A 16 -9.586 1.343 3.186 1.00 0.26 H new ATOM 0 HB2 LYS A 16 -11.463 -0.412 2.949 1.00 0.30 H new ATOM 0 HB3 LYS A 16 -10.898 -0.639 1.306 1.00 0.30 H new ATOM 0 HG2 LYS A 16 -8.727 -1.372 2.057 1.00 0.44 H new ATOM 0 HG3 LYS A 16 -9.057 -0.878 3.706 1.00 0.44 H new ATOM 0 HD2 LYS A 16 -10.940 -2.564 3.770 1.00 1.16 H new ATOM 0 HD3 LYS A 16 -10.448 -3.112 2.181 1.00 1.16 H new ATOM 0 HE2 LYS A 16 -8.243 -3.756 3.023 1.00 1.17 H new ATOM 0 HE3 LYS A 16 -8.595 -3.060 4.593 1.00 1.17 H new ATOM 0 HZ1 LYS A 16 -8.885 -5.447 4.608 1.00 1.80 H new ATOM 0 HZ2 LYS A 16 -10.375 -4.680 4.881 1.00 1.80 H new ATOM 0 HZ3 LYS A 16 -10.034 -5.354 3.361 1.00 1.80 H new ATOM 243 N LEU A 17 -9.731 1.782 -0.025 1.00 0.14 N ATOM 244 CA LEU A 17 -8.937 2.090 -1.201 1.00 0.13 C ATOM 245 C LEU A 17 -7.942 3.201 -0.889 1.00 0.15 C ATOM 246 O LEU A 17 -6.758 3.093 -1.203 1.00 0.19 O ATOM 247 CB LEU A 17 -9.855 2.505 -2.352 1.00 0.18 C ATOM 248 CG LEU A 17 -9.163 2.840 -3.674 1.00 0.27 C ATOM 249 CD1 LEU A 17 -8.476 1.615 -4.257 1.00 0.30 C ATOM 250 CD2 LEU A 17 -10.176 3.400 -4.655 1.00 0.36 C ATOM 0 H LEU A 17 -10.732 1.939 -0.141 1.00 0.14 H new ATOM 0 HA LEU A 17 -8.380 1.201 -1.497 1.00 0.13 H new ATOM 0 HB2 LEU A 17 -10.567 1.699 -2.531 1.00 0.18 H new ATOM 0 HB3 LEU A 17 -10.431 3.375 -2.036 1.00 0.18 H new ATOM 0 HG LEU A 17 -8.397 3.592 -3.484 1.00 0.27 H new ATOM 0 HD11 LEU A 17 -7.992 1.882 -5.197 1.00 0.30 H new ATOM 0 HD12 LEU A 17 -7.727 1.249 -3.554 1.00 0.30 H new ATOM 0 HD13 LEU A 17 -9.215 0.835 -4.438 1.00 0.30 H new ATOM 0 HD21 LEU A 17 -9.679 3.637 -5.596 1.00 0.36 H new ATOM 0 HD22 LEU A 17 -10.957 2.661 -4.834 1.00 0.36 H new ATOM 0 HD23 LEU A 17 -10.621 4.305 -4.241 1.00 0.36 H new ATOM 262 N ALA A 18 -8.426 4.256 -0.247 1.00 0.16 N ATOM 263 CA ALA A 18 -7.572 5.365 0.151 1.00 0.21 C ATOM 264 C ALA A 18 -6.599 4.932 1.240 1.00 0.20 C ATOM 265 O ALA A 18 -5.481 5.433 1.316 1.00 0.23 O ATOM 266 CB ALA A 18 -8.410 6.538 0.628 1.00 0.27 C ATOM 0 H ALA A 18 -9.407 4.366 0.009 1.00 0.16 H new ATOM 0 HA ALA A 18 -6.996 5.680 -0.719 1.00 0.21 H new ATOM 0 HB1 ALA A 18 -7.755 7.358 0.922 1.00 0.27 H new ATOM 0 HB2 ALA A 18 -9.066 6.868 -0.178 1.00 0.27 H new ATOM 0 HB3 ALA A 18 -9.012 6.231 1.483 1.00 0.27 H new ATOM 272 N LYS A 19 -7.032 3.997 2.080 1.00 0.19 N ATOM 273 CA LYS A 19 -6.172 3.446 3.122 1.00 0.22 C ATOM 274 C LYS A 19 -5.019 2.674 2.489 1.00 0.22 C ATOM 275 O LYS A 19 -3.872 2.770 2.923 1.00 0.27 O ATOM 276 CB LYS A 19 -6.978 2.526 4.042 1.00 0.29 C ATOM 277 CG LYS A 19 -6.184 1.987 5.219 1.00 0.43 C ATOM 278 CD LYS A 19 -7.003 0.996 6.029 1.00 1.34 C ATOM 279 CE LYS A 19 -6.235 0.498 7.241 1.00 1.73 C ATOM 280 NZ LYS A 19 -6.990 -0.546 7.982 1.00 2.54 N ATOM 0 H LYS A 19 -7.973 3.605 2.060 1.00 0.19 H new ATOM 0 HA LYS A 19 -5.767 4.266 3.715 1.00 0.22 H new ATOM 0 HB2 LYS A 19 -7.843 3.072 4.419 1.00 0.29 H new ATOM 0 HB3 LYS A 19 -7.359 1.688 3.459 1.00 0.29 H new ATOM 0 HG2 LYS A 19 -5.277 1.503 4.857 1.00 0.43 H new ATOM 0 HG3 LYS A 19 -5.872 2.813 5.858 1.00 0.43 H new ATOM 0 HD2 LYS A 19 -7.930 1.468 6.353 1.00 1.34 H new ATOM 0 HD3 LYS A 19 -7.279 0.150 5.399 1.00 1.34 H new ATOM 0 HE2 LYS A 19 -5.274 0.094 6.922 1.00 1.73 H new ATOM 0 HE3 LYS A 19 -6.024 1.335 7.906 1.00 1.73 H new ATOM 0 HZ1 LYS A 19 -6.433 -0.861 8.802 1.00 2.54 H new ATOM 0 HZ2 LYS A 19 -7.896 -0.153 8.309 1.00 2.54 H new ATOM 0 HZ3 LYS A 19 -7.170 -1.356 7.354 1.00 2.54 H new HETATM 294 N 0A1 A 20 -5.345 1.917 1.451 1.00 0.20 N HETATM 295 CA 0A1 A 20 -4.354 1.187 0.674 1.00 0.22 C HETATM 296 CB 0A1 A 20 -5.072 0.340 -0.388 1.00 0.23 C HETATM 297 CG 0A1 A 20 -4.178 -0.264 -1.451 1.00 0.26 C HETATM 298 CD1 0A1 A 20 -4.255 0.168 -2.770 1.00 0.31 C HETATM 299 CE1 0A1 A 20 -3.458 -0.384 -3.752 1.00 0.37 C HETATM 300 CZ 0A1 A 20 -2.561 -1.383 -3.425 1.00 0.39 C HETATM 301 OH 0A1 A 20 -1.754 -1.942 -4.405 1.00 0.48 O HETATM 302 CM 0A1 A 20 -2.538 -2.201 -5.579 1.00 0.78 C HETATM 303 CE2 0A1 A 20 -2.463 -1.826 -2.123 1.00 0.38 C HETATM 304 CD2 0A1 A 20 -3.270 -1.268 -1.146 1.00 0.32 C HETATM 305 C 0A1 A 20 -3.369 2.158 0.030 1.00 0.23 C HETATM 306 O 0A1 A 20 -2.158 1.969 0.103 1.00 0.26 O HETATM 0 HMC3 0A1 A 20 -3.344 -2.893 -5.333 1.00 0.78 H new HETATM 0 HMC2 0A1 A 20 -2.962 -1.267 -5.947 1.00 0.78 H new HETATM 0 HMC1 0A1 A 20 -1.905 -2.640 -6.350 1.00 0.78 H new HETATM 0 HBC2 0A1 A 20 -5.606 -0.466 0.115 1.00 0.23 H new HETATM 0 HBC1 0A1 A 20 -5.822 0.961 -0.878 1.00 0.23 H new HETATM 0 HN1 0A1 A 20 -6.337 1.811 1.240 1.00 0.20 H new HETATM 0 HE2 0A1 A 20 -1.753 -2.612 -1.864 1.00 0.38 H new HETATM 0 HE1 0A1 A 20 -3.536 -0.034 -4.781 1.00 0.37 H new HETATM 0 HD2 0A1 A 20 -3.191 -1.624 -0.119 1.00 0.32 H new HETATM 0 HD1 0A1 A 20 -4.958 0.958 -3.034 1.00 0.31 H new HETATM 0 HA 0A1 A 20 -3.787 0.525 1.328 1.00 0.22 H new ATOM 318 N GLN A 21 -3.904 3.214 -0.569 1.00 0.21 N ATOM 319 CA GLN A 21 -3.087 4.242 -1.205 1.00 0.26 C ATOM 320 C GLN A 21 -2.208 4.955 -0.184 1.00 0.29 C ATOM 321 O GLN A 21 -1.037 5.235 -0.444 1.00 0.34 O ATOM 322 CB GLN A 21 -3.985 5.249 -1.917 1.00 0.27 C ATOM 323 CG GLN A 21 -4.799 4.623 -3.030 1.00 0.30 C ATOM 324 CD GLN A 21 -5.724 5.605 -3.716 1.00 1.32 C ATOM 325 OE1 GLN A 21 -6.209 6.558 -3.105 1.00 1.99 O ATOM 326 NE2 GLN A 21 -5.976 5.375 -4.990 1.00 1.78 N ATOM 0 H GLN A 21 -4.908 3.383 -0.628 1.00 0.21 H new ATOM 0 HA GLN A 21 -2.435 3.760 -1.933 1.00 0.26 H new ATOM 0 HB2 GLN A 21 -4.659 5.705 -1.192 1.00 0.27 H new ATOM 0 HB3 GLN A 21 -3.371 6.050 -2.328 1.00 0.27 H new ATOM 0 HG2 GLN A 21 -4.123 4.194 -3.769 1.00 0.30 H new ATOM 0 HG3 GLN A 21 -5.389 3.802 -2.623 1.00 0.30 H new ATOM 0 HE21 GLN A 21 -5.552 4.573 -5.457 1.00 1.78 H new ATOM 0 HE22 GLN A 21 -6.594 5.999 -5.508 1.00 1.78 H new ATOM 335 N ALA A 22 -2.781 5.243 0.974 1.00 0.27 N ATOM 336 CA ALA A 22 -2.049 5.896 2.051 1.00 0.33 C ATOM 337 C ALA A 22 -0.917 5.008 2.552 1.00 0.31 C ATOM 338 O ALA A 22 0.186 5.484 2.823 1.00 0.34 O ATOM 339 CB ALA A 22 -2.985 6.251 3.194 1.00 0.38 C ATOM 0 H ALA A 22 -3.755 5.034 1.194 1.00 0.27 H new ATOM 0 HA ALA A 22 -1.616 6.815 1.657 1.00 0.33 H new ATOM 0 HB1 ALA A 22 -2.420 6.738 3.989 1.00 0.38 H new ATOM 0 HB2 ALA A 22 -3.760 6.927 2.833 1.00 0.38 H new ATOM 0 HB3 ALA A 22 -3.447 5.343 3.581 1.00 0.38 H new ATOM 345 N ASP A 23 -1.191 3.714 2.663 1.00 0.28 N ATOM 346 CA ASP A 23 -0.184 2.762 3.113 1.00 0.28 C ATOM 347 C ASP A 23 0.893 2.597 2.051 1.00 0.24 C ATOM 348 O ASP A 23 2.063 2.382 2.364 1.00 0.24 O ATOM 349 CB ASP A 23 -0.815 1.407 3.432 1.00 0.30 C ATOM 350 CG ASP A 23 0.103 0.537 4.268 1.00 0.36 C ATOM 351 OD1 ASP A 23 0.237 0.810 5.480 1.00 0.57 O ATOM 352 OD2 ASP A 23 0.674 -0.429 3.732 1.00 0.55 O ATOM 0 H ASP A 23 -2.099 3.301 2.448 1.00 0.28 H new ATOM 0 HA ASP A 23 0.268 3.152 4.025 1.00 0.28 H new ATOM 0 HB2 ASP A 23 -1.754 1.560 3.964 1.00 0.30 H new ATOM 0 HB3 ASP A 23 -1.056 0.891 2.502 1.00 0.30 H new ATOM 357 N LEU A 24 0.495 2.724 0.787 1.00 0.24 N ATOM 358 CA LEU A 24 1.436 2.681 -0.324 1.00 0.22 C ATOM 359 C LEU A 24 2.446 3.810 -0.219 1.00 0.23 C ATOM 360 O LEU A 24 3.587 3.669 -0.644 1.00 0.22 O ATOM 361 CB LEU A 24 0.713 2.781 -1.666 1.00 0.26 C ATOM 362 CG LEU A 24 -0.086 1.549 -2.080 1.00 0.29 C ATOM 363 CD1 LEU A 24 -0.755 1.794 -3.418 1.00 0.32 C ATOM 364 CD2 LEU A 24 0.810 0.321 -2.149 1.00 0.27 C ATOM 0 H LEU A 24 -0.477 2.858 0.509 1.00 0.24 H new ATOM 0 HA LEU A 24 1.955 1.724 -0.271 1.00 0.22 H new ATOM 0 HB2 LEU A 24 0.037 3.635 -1.631 1.00 0.26 H new ATOM 0 HB3 LEU A 24 1.451 2.990 -2.441 1.00 0.26 H new ATOM 0 HG LEU A 24 -0.854 1.364 -1.329 1.00 0.29 H new ATOM 0 HD11 LEU A 24 -1.324 0.910 -3.708 1.00 0.32 H new ATOM 0 HD12 LEU A 24 -1.427 2.648 -3.338 1.00 0.32 H new ATOM 0 HD13 LEU A 24 0.004 2.000 -4.172 1.00 0.32 H new ATOM 0 HD21 LEU A 24 0.218 -0.545 -2.446 1.00 0.27 H new ATOM 0 HD22 LEU A 24 1.601 0.488 -2.880 1.00 0.27 H new ATOM 0 HD23 LEU A 24 1.254 0.139 -1.170 1.00 0.27 H new ATOM 376 N ALA A 25 2.020 4.929 0.354 1.00 0.26 N ATOM 377 CA ALA A 25 2.899 6.074 0.534 1.00 0.30 C ATOM 378 C ALA A 25 4.039 5.734 1.485 1.00 0.28 C ATOM 379 O ALA A 25 5.107 6.337 1.436 1.00 0.33 O ATOM 380 CB ALA A 25 2.115 7.273 1.041 1.00 0.37 C ATOM 0 H ALA A 25 1.071 5.066 0.701 1.00 0.26 H new ATOM 0 HA ALA A 25 3.330 6.331 -0.434 1.00 0.30 H new ATOM 0 HB1 ALA A 25 2.789 8.120 1.170 1.00 0.37 H new ATOM 0 HB2 ALA A 25 1.340 7.532 0.320 1.00 0.37 H new ATOM 0 HB3 ALA A 25 1.653 7.028 1.997 1.00 0.37 H new ATOM 386 N LYS A 26 3.795 4.761 2.346 1.00 0.26 N ATOM 387 CA LYS A 26 4.803 4.282 3.274 1.00 0.28 C ATOM 388 C LYS A 26 5.583 3.132 2.643 1.00 0.22 C ATOM 389 O LYS A 26 6.815 3.129 2.628 1.00 0.22 O ATOM 390 CB LYS A 26 4.141 3.815 4.572 1.00 0.38 C ATOM 391 CG LYS A 26 3.212 4.846 5.197 1.00 0.49 C ATOM 392 CD LYS A 26 3.939 6.141 5.520 1.00 1.26 C ATOM 393 CE LYS A 26 3.019 7.150 6.191 1.00 1.78 C ATOM 394 NZ LYS A 26 1.876 7.541 5.318 1.00 2.48 N ATOM 0 H LYS A 26 2.897 4.283 2.421 1.00 0.26 H new ATOM 0 HA LYS A 26 5.491 5.096 3.502 1.00 0.28 H new ATOM 0 HB2 LYS A 26 3.576 2.905 4.373 1.00 0.38 H new ATOM 0 HB3 LYS A 26 4.918 3.557 5.292 1.00 0.38 H new ATOM 0 HG2 LYS A 26 2.388 5.053 4.515 1.00 0.49 H new ATOM 0 HG3 LYS A 26 2.776 4.437 6.109 1.00 0.49 H new ATOM 0 HD2 LYS A 26 4.786 5.930 6.173 1.00 1.26 H new ATOM 0 HD3 LYS A 26 4.343 6.570 4.603 1.00 1.26 H new ATOM 0 HE2 LYS A 26 2.636 6.728 7.120 1.00 1.78 H new ATOM 0 HE3 LYS A 26 3.591 8.039 6.457 1.00 1.78 H new ATOM 0 HZ1 LYS A 26 1.375 8.348 5.742 1.00 2.48 H new ATOM 0 HZ2 LYS A 26 2.233 7.810 4.379 1.00 2.48 H new ATOM 0 HZ3 LYS A 26 1.221 6.738 5.223 1.00 2.48 H new HETATM 408 N 0A1 A 27 4.841 2.171 2.098 1.00 0.21 N HETATM 409 CA 0A1 A 27 5.420 0.989 1.469 1.00 0.19 C HETATM 410 CB 0A1 A 27 4.302 0.048 1.002 1.00 0.23 C HETATM 411 CG 0A1 A 27 4.771 -1.110 0.143 1.00 0.22 C HETATM 412 CD1 0A1 A 27 4.257 -1.294 -1.131 1.00 1.04 C HETATM 413 CE1 0A1 A 27 4.670 -2.340 -1.923 1.00 1.12 C HETATM 414 CZ 0A1 A 27 5.618 -3.232 -1.450 1.00 0.33 C HETATM 415 OH 0A1 A 27 6.043 -4.297 -2.235 1.00 0.42 O HETATM 416 CM 0A1 A 27 5.337 -4.325 -3.483 1.00 0.78 C HETATM 417 CE2 0A1 A 27 6.146 -3.070 -0.187 1.00 1.02 C HETATM 418 CD2 0A1 A 27 5.721 -2.015 0.603 1.00 1.06 C HETATM 419 C 0A1 A 27 6.320 1.362 0.295 1.00 0.15 C HETATM 420 O 0A1 A 27 7.498 1.019 0.282 1.00 0.19 O HETATM 0 HMC3 0A1 A 27 4.269 -4.433 -3.294 1.00 0.78 H new HETATM 0 HMC2 0A1 A 27 5.518 -3.396 -4.024 1.00 0.78 H new HETATM 0 HMC1 0A1 A 27 5.687 -5.167 -4.080 1.00 0.78 H new HETATM 0 HBC2 0A1 A 27 3.790 -0.350 1.878 1.00 0.23 H new HETATM 0 HBC1 0A1 A 27 3.569 0.627 0.440 1.00 0.23 H new HETATM 0 HN1 0A1 A 27 3.828 2.266 2.169 1.00 0.21 H new HETATM 0 HE2 0A1 A 27 6.894 -3.769 0.188 1.00 1.02 H new HETATM 0 HE1 0A1 A 27 4.252 -2.467 -2.922 1.00 1.12 H new HETATM 0 HD2 0A1 A 27 6.138 -1.892 1.602 1.00 1.06 H new HETATM 0 HD1 0A1 A 27 3.511 -0.597 -1.513 1.00 1.04 H new HETATM 0 HA 0A1 A 27 6.037 0.480 2.210 1.00 0.19 H new ATOM 432 N GLN A 28 5.769 2.076 -0.680 1.00 0.15 N ATOM 433 CA GLN A 28 6.508 2.431 -1.885 1.00 0.22 C ATOM 434 C GLN A 28 7.689 3.342 -1.574 1.00 0.27 C ATOM 435 O GLN A 28 8.700 3.316 -2.276 1.00 0.36 O ATOM 436 CB GLN A 28 5.581 3.089 -2.904 1.00 0.27 C ATOM 437 CG GLN A 28 4.659 2.104 -3.603 1.00 0.37 C ATOM 438 CD GLN A 28 3.762 2.768 -4.629 1.00 0.45 C ATOM 439 OE1 GLN A 28 4.100 3.811 -5.187 1.00 0.72 O ATOM 440 NE2 GLN A 28 2.626 2.151 -4.909 1.00 0.38 N ATOM 0 H GLN A 28 4.809 2.421 -0.659 1.00 0.15 H new ATOM 0 HA GLN A 28 6.906 1.510 -2.311 1.00 0.22 H new ATOM 0 HB2 GLN A 28 4.979 3.846 -2.401 1.00 0.27 H new ATOM 0 HB3 GLN A 28 6.183 3.606 -3.652 1.00 0.27 H new ATOM 0 HG2 GLN A 28 5.258 1.337 -4.093 1.00 0.37 H new ATOM 0 HG3 GLN A 28 4.042 1.600 -2.859 1.00 0.37 H new ATOM 0 HE21 GLN A 28 2.382 1.288 -4.424 1.00 0.38 H new ATOM 0 HE22 GLN A 28 1.994 2.539 -5.610 1.00 0.38 H new ATOM 449 N LYS A 29 7.563 4.138 -0.519 1.00 0.26 N ATOM 450 CA LYS A 29 8.638 5.011 -0.097 1.00 0.36 C ATOM 451 C LYS A 29 9.847 4.190 0.335 1.00 0.43 C ATOM 452 O LYS A 29 10.950 4.360 -0.188 1.00 0.55 O ATOM 453 CB LYS A 29 8.170 5.896 1.055 1.00 0.38 C ATOM 454 CG LYS A 29 9.238 6.848 1.534 1.00 0.53 C ATOM 455 CD LYS A 29 8.782 7.659 2.734 1.00 0.84 C ATOM 456 CE LYS A 29 9.859 8.633 3.182 1.00 1.50 C ATOM 457 NZ LYS A 29 10.159 9.645 2.134 1.00 2.36 N ATOM 0 H LYS A 29 6.723 4.193 0.057 1.00 0.26 H new ATOM 0 HA LYS A 29 8.926 5.643 -0.937 1.00 0.36 H new ATOM 0 HB2 LYS A 29 7.297 6.467 0.737 1.00 0.38 H new ATOM 0 HB3 LYS A 29 7.853 5.265 1.886 1.00 0.38 H new ATOM 0 HG2 LYS A 29 10.134 6.285 1.796 1.00 0.53 H new ATOM 0 HG3 LYS A 29 9.512 7.523 0.723 1.00 0.53 H new ATOM 0 HD2 LYS A 29 7.874 8.207 2.482 1.00 0.84 H new ATOM 0 HD3 LYS A 29 8.531 6.988 3.555 1.00 0.84 H new ATOM 0 HE2 LYS A 29 9.537 9.138 4.093 1.00 1.50 H new ATOM 0 HE3 LYS A 29 10.768 8.083 3.427 1.00 1.50 H new ATOM 0 HZ1 LYS A 29 10.697 10.430 2.553 1.00 2.36 H new ATOM 0 HZ2 LYS A 29 10.721 9.205 1.377 1.00 2.36 H new ATOM 0 HZ3 LYS A 29 9.269 10.009 1.738 1.00 2.36 H new ATOM 471 N ASP A 30 9.626 3.291 1.286 1.00 0.41 N ATOM 472 CA ASP A 30 10.685 2.415 1.768 1.00 0.52 C ATOM 473 C ASP A 30 11.115 1.446 0.675 1.00 0.49 C ATOM 474 O ASP A 30 12.271 1.053 0.603 1.00 0.61 O ATOM 475 CB ASP A 30 10.228 1.638 3.000 1.00 0.57 C ATOM 476 CG ASP A 30 11.362 0.863 3.642 1.00 0.71 C ATOM 477 OD1 ASP A 30 11.664 -0.249 3.163 1.00 0.75 O ATOM 478 OD2 ASP A 30 11.953 1.353 4.622 1.00 0.94 O ATOM 0 H ASP A 30 8.723 3.150 1.738 1.00 0.41 H new ATOM 0 HA ASP A 30 11.536 3.037 2.045 1.00 0.52 H new ATOM 0 HB2 ASP A 30 9.806 2.331 3.728 1.00 0.57 H new ATOM 0 HB3 ASP A 30 9.433 0.948 2.718 1.00 0.57 H new ATOM 483 N LEU A 31 10.171 1.067 -0.176 1.00 0.37 N ATOM 484 CA LEU A 31 10.452 0.168 -1.284 1.00 0.41 C ATOM 485 C LEU A 31 11.453 0.800 -2.244 1.00 0.58 C ATOM 486 O LEU A 31 12.294 0.112 -2.820 1.00 0.65 O ATOM 487 CB LEU A 31 9.160 -0.174 -2.026 1.00 0.39 C ATOM 488 CG LEU A 31 9.277 -1.248 -3.108 1.00 0.55 C ATOM 489 CD1 LEU A 31 9.578 -2.606 -2.492 1.00 1.16 C ATOM 490 CD2 LEU A 31 8.004 -1.302 -3.932 1.00 1.33 C ATOM 0 H LEU A 31 9.199 1.371 -0.118 1.00 0.37 H new ATOM 0 HA LEU A 31 10.884 -0.749 -0.884 1.00 0.41 H new ATOM 0 HB2 LEU A 31 8.420 -0.500 -1.296 1.00 0.39 H new ATOM 0 HB3 LEU A 31 8.775 0.737 -2.485 1.00 0.39 H new ATOM 0 HG LEU A 31 10.106 -0.987 -3.766 1.00 0.55 H new ATOM 0 HD11 LEU A 31 9.657 -3.354 -3.281 1.00 1.16 H new ATOM 0 HD12 LEU A 31 10.519 -2.556 -1.944 1.00 1.16 H new ATOM 0 HD13 LEU A 31 8.774 -2.882 -1.809 1.00 1.16 H new ATOM 0 HD21 LEU A 31 8.099 -2.070 -4.699 1.00 1.33 H new ATOM 0 HD22 LEU A 31 7.161 -1.539 -3.284 1.00 1.33 H new ATOM 0 HD23 LEU A 31 7.836 -0.335 -4.406 1.00 1.33 H new ATOM 502 N ALA A 32 11.350 2.110 -2.419 1.00 0.66 N ATOM 503 CA ALA A 32 12.311 2.851 -3.223 1.00 0.86 C ATOM 504 C ALA A 32 13.686 2.814 -2.563 1.00 0.94 C ATOM 505 O ALA A 32 14.713 2.744 -3.239 1.00 1.08 O ATOM 506 CB ALA A 32 11.843 4.283 -3.416 1.00 0.96 C ATOM 0 H ALA A 32 10.609 2.682 -2.014 1.00 0.66 H new ATOM 0 HA ALA A 32 12.388 2.383 -4.204 1.00 0.86 H new ATOM 0 HB1 ALA A 32 12.571 4.826 -4.019 1.00 0.96 H new ATOM 0 HB2 ALA A 32 10.878 4.285 -3.923 1.00 0.96 H new ATOM 0 HB3 ALA A 32 11.743 4.767 -2.445 1.00 0.96 H new ATOM 512 N ASP A 33 13.687 2.848 -1.236 1.00 0.91 N ATOM 513 CA ASP A 33 14.913 2.725 -0.453 1.00 1.06 C ATOM 514 C ASP A 33 15.466 1.305 -0.549 1.00 1.02 C ATOM 515 O ASP A 33 16.676 1.099 -0.622 1.00 1.18 O ATOM 516 CB ASP A 33 14.641 3.097 1.010 1.00 1.12 C ATOM 517 CG ASP A 33 15.797 2.764 1.933 1.00 1.31 C ATOM 518 OD1 ASP A 33 16.808 3.498 1.913 1.00 1.46 O ATOM 519 OD2 ASP A 33 15.707 1.763 2.677 1.00 1.38 O ATOM 0 H ASP A 33 12.844 2.961 -0.674 1.00 0.91 H new ATOM 0 HA ASP A 33 15.658 3.411 -0.856 1.00 1.06 H new ATOM 0 HB2 ASP A 33 14.429 4.164 1.074 1.00 1.12 H new ATOM 0 HB3 ASP A 33 13.748 2.573 1.352 1.00 1.12 H new HETATM 524 N 0A1 A 34 14.562 0.335 -0.556 1.00 0.84 N HETATM 525 CA 0A1 A 34 14.920 -1.069 -0.703 1.00 0.82 C HETATM 526 CB 0A1 A 34 13.755 -1.956 -0.250 1.00 0.66 C HETATM 527 CG 0A1 A 34 14.043 -3.443 -0.312 1.00 0.70 C HETATM 528 CD1 0A1 A 34 13.332 -4.270 -1.174 1.00 1.27 C HETATM 529 CE1 0A1 A 34 13.590 -5.626 -1.239 1.00 1.35 C HETATM 530 CZ 0A1 A 34 14.568 -6.179 -0.438 1.00 0.94 C HETATM 531 OH 0A1 A 34 14.815 -7.550 -0.511 1.00 1.11 O HETATM 532 CM 0A1 A 34 15.535 -8.004 0.647 1.00 1.53 C HETATM 533 CE2 0A1 A 34 15.289 -5.371 0.429 1.00 1.52 C HETATM 534 CD2 0A1 A 34 15.024 -4.017 0.487 1.00 1.45 C HETATM 535 C 0A1 A 34 15.289 -1.378 -2.153 1.00 0.88 C HETATM 536 O 0A1 A 34 14.454 -1.826 -2.941 1.00 1.46 O HETATM 0 HMC3 0A1 A 34 16.488 -7.480 0.711 1.00 1.53 H new HETATM 0 HMC2 0A1 A 34 14.948 -7.801 1.543 1.00 1.53 H new HETATM 0 HMC1 0A1 A 34 15.715 -9.076 0.566 1.00 1.53 H new HETATM 0 HBC2 0A1 A 34 13.489 -1.692 0.773 1.00 0.66 H new HETATM 0 HBC1 0A1 A 34 12.886 -1.740 -0.871 1.00 0.66 H new HETATM 0 HN1 0A1 A 34 13.644 0.592 -0.194 1.00 0.84 H new HETATM 0 HE2 0A1 A 34 16.063 -5.804 1.063 1.00 1.52 H new HETATM 0 HE1 0A1 A 34 13.022 -6.258 -1.922 1.00 1.35 H new HETATM 0 HD2 0A1 A 34 15.594 -3.388 1.171 1.00 1.45 H new HETATM 0 HD1 0A1 A 34 12.557 -3.841 -1.810 1.00 1.27 H new HETATM 0 HA 0A1 A 34 15.787 -1.277 -0.076 1.00 0.82 H new HETATM 548 N NH2 A 35 16.541 -1.129 -2.507 1.00 1.14 N TER 551 NH2 A 35