USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 277 hydrogens (38 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 20 4PH H2 : A 20 4PH N : A 19 LYS C :(H bumps) USER MOD NoAdj-H: A 27 4PH H2 : A 27 4PH N : A 26 LYS C :(H bumps) USER MOD NoAdj-H: A 34 4PH H2 : A 34 4PH N : A 33 ASP C :(H bumps) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0425 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+ 169:sc=-0.00352 (180deg=-0.144) USER MOD Single : A 11 ASN : amide:sc= -1.07 K(o=-1.1,f=-10!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0153 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 162:sc= -0.0461 (180deg=-0.346) USER MOD Single : A 21 GLN : amide:sc= -0.405 X(o=-0.4,f=-0.13) USER MOD Single : A 26 LYS NZ :NH3+ 176:sc= 1.22 (180deg=1.17) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ -163:sc= -0.0562 (180deg=-0.357) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 12.723 -4.438 6.720 1.00 1.48 C HETATM 2 O ACE A 0 12.070 -4.405 7.765 1.00 1.69 O HETATM 3 CH3 ACE A 0 13.537 -3.252 6.279 1.00 1.47 C HETATM 0 H1 ACE A 0 14.586 -3.539 6.203 1.00 1.47 H new HETATM 0 H2 ACE A 0 13.183 -2.909 5.307 1.00 1.47 H new HETATM 0 H3 ACE A 0 13.432 -2.448 7.007 1.00 1.47 H new ATOM 7 N PRO A 1 12.751 -5.522 5.935 1.00 1.47 N ATOM 8 CA PRO A 1 12.238 -5.523 4.561 1.00 1.26 C ATOM 9 C PRO A 1 10.757 -5.147 4.498 1.00 1.14 C ATOM 10 O PRO A 1 9.917 -5.807 5.113 1.00 1.30 O ATOM 11 CB PRO A 1 12.443 -6.974 4.096 1.00 1.51 C ATOM 12 CG PRO A 1 12.657 -7.767 5.340 1.00 1.89 C ATOM 13 CD PRO A 1 13.299 -6.829 6.322 1.00 1.79 C ATOM 0 HA PRO A 1 12.749 -4.789 3.937 1.00 1.26 H new ATOM 0 HB2 PRO A 1 11.575 -7.336 3.545 1.00 1.51 H new ATOM 0 HB3 PRO A 1 13.300 -7.054 3.428 1.00 1.51 H new ATOM 0 HG2 PRO A 1 11.712 -8.150 5.726 1.00 1.89 H new ATOM 0 HG3 PRO A 1 13.296 -8.629 5.148 1.00 1.89 H new ATOM 0 HD2 PRO A 1 13.045 -7.085 7.351 1.00 1.79 H new ATOM 0 HD3 PRO A 1 14.386 -6.849 6.248 1.00 1.79 H new ATOM 21 N PRO A 2 10.418 -4.083 3.754 1.00 0.93 N ATOM 22 CA PRO A 2 9.031 -3.630 3.625 1.00 0.86 C ATOM 23 C PRO A 2 8.189 -4.604 2.805 1.00 0.85 C ATOM 24 O PRO A 2 8.477 -4.859 1.632 1.00 0.90 O ATOM 25 CB PRO A 2 9.155 -2.281 2.907 1.00 0.75 C ATOM 26 CG PRO A 2 10.454 -2.337 2.182 1.00 0.85 C ATOM 27 CD PRO A 2 11.355 -3.240 2.985 1.00 0.86 C ATOM 0 HA PRO A 2 8.530 -3.559 4.590 1.00 0.86 H new ATOM 0 HB2 PRO A 2 8.326 -2.126 2.216 1.00 0.75 H new ATOM 0 HB3 PRO A 2 9.137 -1.455 3.618 1.00 0.75 H new ATOM 0 HG2 PRO A 2 10.318 -2.724 1.172 1.00 0.85 H new ATOM 0 HG3 PRO A 2 10.888 -1.342 2.086 1.00 0.85 H new ATOM 0 HD2 PRO A 2 11.996 -3.841 2.340 1.00 0.86 H new ATOM 0 HD3 PRO A 2 12.010 -2.669 3.642 1.00 0.86 H new ATOM 35 N THR A 3 7.163 -5.160 3.432 1.00 0.97 N ATOM 36 CA THR A 3 6.279 -6.099 2.767 1.00 1.05 C ATOM 37 C THR A 3 5.150 -5.367 2.055 1.00 0.79 C ATOM 38 O THR A 3 4.755 -4.272 2.457 1.00 0.75 O ATOM 39 CB THR A 3 5.696 -7.110 3.770 1.00 1.39 C ATOM 40 OG1 THR A 3 5.397 -6.451 5.009 1.00 1.47 O ATOM 41 CG2 THR A 3 6.666 -8.255 4.014 1.00 1.71 C ATOM 0 H THR A 3 6.923 -4.974 4.406 1.00 0.97 H new ATOM 0 HA THR A 3 6.868 -6.641 2.027 1.00 1.05 H new ATOM 0 HB THR A 3 4.779 -7.522 3.348 1.00 1.39 H new ATOM 0 HG1 THR A 3 5.025 -7.099 5.643 1.00 1.47 H new ATOM 0 HG21 THR A 3 6.230 -8.955 4.726 1.00 1.71 H new ATOM 0 HG22 THR A 3 6.865 -8.770 3.074 1.00 1.71 H new ATOM 0 HG23 THR A 3 7.599 -7.862 4.417 1.00 1.71 H new ATOM 49 N LYS A 4 4.651 -5.965 0.986 1.00 0.76 N ATOM 50 CA LYS A 4 3.579 -5.360 0.211 1.00 0.63 C ATOM 51 C LYS A 4 2.214 -5.715 0.794 1.00 0.57 C ATOM 52 O LYS A 4 2.008 -6.828 1.286 1.00 0.69 O ATOM 53 CB LYS A 4 3.647 -5.805 -1.255 1.00 0.83 C ATOM 54 CG LYS A 4 3.381 -7.283 -1.460 1.00 1.02 C ATOM 55 CD LYS A 4 3.338 -7.648 -2.936 1.00 1.29 C ATOM 56 CE LYS A 4 4.677 -7.412 -3.612 1.00 1.72 C ATOM 57 NZ LYS A 4 4.636 -7.744 -5.058 1.00 1.84 N ATOM 0 H LYS A 4 4.970 -6.868 0.635 1.00 0.76 H new ATOM 0 HA LYS A 4 3.709 -4.279 0.258 1.00 0.63 H new ATOM 0 HB2 LYS A 4 2.922 -5.232 -1.833 1.00 0.83 H new ATOM 0 HB3 LYS A 4 4.633 -5.565 -1.652 1.00 0.83 H new ATOM 0 HG2 LYS A 4 4.158 -7.865 -0.964 1.00 1.02 H new ATOM 0 HG3 LYS A 4 2.434 -7.551 -0.991 1.00 1.02 H new ATOM 0 HD2 LYS A 4 3.055 -8.695 -3.044 1.00 1.29 H new ATOM 0 HD3 LYS A 4 2.569 -7.057 -3.435 1.00 1.29 H new ATOM 0 HE2 LYS A 4 4.967 -6.369 -3.488 1.00 1.72 H new ATOM 0 HE3 LYS A 4 5.441 -8.016 -3.123 1.00 1.72 H new ATOM 0 HZ1 LYS A 4 5.570 -7.569 -5.481 1.00 1.84 H new ATOM 0 HZ2 LYS A 4 4.385 -8.746 -5.177 1.00 1.84 H new ATOM 0 HZ3 LYS A 4 3.925 -7.150 -5.531 1.00 1.84 H new ATOM 71 N PRO A 5 1.270 -4.766 0.755 1.00 0.52 N ATOM 72 CA PRO A 5 -0.101 -4.997 1.214 1.00 0.58 C ATOM 73 C PRO A 5 -0.891 -5.888 0.261 1.00 0.52 C ATOM 74 O PRO A 5 -0.537 -6.035 -0.913 1.00 0.52 O ATOM 75 CB PRO A 5 -0.705 -3.593 1.242 1.00 0.70 C ATOM 76 CG PRO A 5 0.079 -2.819 0.244 1.00 0.71 C ATOM 77 CD PRO A 5 1.470 -3.383 0.277 1.00 0.62 C ATOM 0 HA PRO A 5 -0.125 -5.511 2.175 1.00 0.58 H new ATOM 0 HB2 PRO A 5 -1.764 -3.613 0.983 1.00 0.70 H new ATOM 0 HB3 PRO A 5 -0.628 -3.150 2.235 1.00 0.70 H new ATOM 0 HG2 PRO A 5 -0.356 -2.913 -0.751 1.00 0.71 H new ATOM 0 HG3 PRO A 5 0.083 -1.757 0.491 1.00 0.71 H new ATOM 0 HD2 PRO A 5 1.935 -3.362 -0.709 1.00 0.62 H new ATOM 0 HD3 PRO A 5 2.117 -2.816 0.947 1.00 0.62 H new ATOM 85 N THR A 6 -1.952 -6.490 0.775 1.00 0.61 N ATOM 86 CA THR A 6 -2.843 -7.300 -0.036 1.00 0.65 C ATOM 87 C THR A 6 -3.845 -6.409 -0.767 1.00 0.49 C ATOM 88 O THR A 6 -4.161 -5.307 -0.313 1.00 0.44 O ATOM 89 CB THR A 6 -3.587 -8.351 0.826 1.00 0.88 C ATOM 90 OG1 THR A 6 -4.429 -9.181 0.012 1.00 1.00 O ATOM 91 CG2 THR A 6 -4.429 -7.684 1.902 1.00 0.96 C ATOM 0 H THR A 6 -2.217 -6.431 1.758 1.00 0.61 H new ATOM 0 HA THR A 6 -2.240 -7.834 -0.770 1.00 0.65 H new ATOM 0 HB THR A 6 -2.828 -8.970 1.304 1.00 0.88 H new ATOM 0 HG1 THR A 6 -4.887 -9.837 0.578 1.00 1.00 H new ATOM 0 HG21 THR A 6 -4.939 -8.447 2.490 1.00 0.96 H new ATOM 0 HG22 THR A 6 -3.785 -7.093 2.554 1.00 0.96 H new ATOM 0 HG23 THR A 6 -5.168 -7.033 1.434 1.00 0.96 H new ATOM 99 N LYS A 7 -4.318 -6.883 -1.908 1.00 0.49 N ATOM 100 CA LYS A 7 -5.278 -6.138 -2.711 1.00 0.41 C ATOM 101 C LYS A 7 -6.656 -6.160 -2.055 1.00 0.34 C ATOM 102 O LYS A 7 -7.186 -7.233 -1.757 1.00 0.44 O ATOM 103 CB LYS A 7 -5.386 -6.719 -4.131 1.00 0.55 C ATOM 104 CG LYS A 7 -4.238 -6.358 -5.071 1.00 0.75 C ATOM 105 CD LYS A 7 -2.913 -6.955 -4.625 1.00 0.94 C ATOM 106 CE LYS A 7 -1.804 -6.654 -5.621 1.00 1.39 C ATOM 107 NZ LYS A 7 -1.581 -5.194 -5.786 1.00 1.88 N ATOM 0 H LYS A 7 -4.052 -7.785 -2.302 1.00 0.49 H new ATOM 0 HA LYS A 7 -4.921 -5.110 -2.777 1.00 0.41 H new ATOM 0 HB2 LYS A 7 -5.447 -7.805 -4.058 1.00 0.55 H new ATOM 0 HB3 LYS A 7 -6.320 -6.377 -4.576 1.00 0.55 H new ATOM 0 HG2 LYS A 7 -4.471 -6.709 -6.076 1.00 0.75 H new ATOM 0 HG3 LYS A 7 -4.144 -5.273 -5.126 1.00 0.75 H new ATOM 0 HD2 LYS A 7 -2.644 -6.556 -3.647 1.00 0.94 H new ATOM 0 HD3 LYS A 7 -3.019 -8.034 -4.511 1.00 0.94 H new ATOM 0 HE2 LYS A 7 -0.880 -7.126 -5.287 1.00 1.39 H new ATOM 0 HE3 LYS A 7 -2.056 -7.093 -6.586 1.00 1.39 H new ATOM 0 HZ1 LYS A 7 -0.705 -5.035 -6.323 1.00 1.88 H new ATOM 0 HZ2 LYS A 7 -2.383 -4.776 -6.300 1.00 1.88 H new ATOM 0 HZ3 LYS A 7 -1.500 -4.747 -4.850 1.00 1.88 H new ATOM 121 N PRO A 8 -7.246 -4.981 -1.806 1.00 0.32 N ATOM 122 CA PRO A 8 -8.596 -4.881 -1.246 1.00 0.36 C ATOM 123 C PRO A 8 -9.632 -5.594 -2.112 1.00 0.31 C ATOM 124 O PRO A 8 -9.749 -5.320 -3.309 1.00 0.35 O ATOM 125 CB PRO A 8 -8.864 -3.372 -1.219 1.00 0.51 C ATOM 126 CG PRO A 8 -7.521 -2.735 -1.229 1.00 0.57 C ATOM 127 CD PRO A 8 -6.644 -3.653 -2.034 1.00 0.44 C ATOM 0 HA PRO A 8 -8.668 -5.353 -0.266 1.00 0.36 H new ATOM 0 HB2 PRO A 8 -9.453 -3.062 -2.082 1.00 0.51 H new ATOM 0 HB3 PRO A 8 -9.427 -3.088 -0.330 1.00 0.51 H new ATOM 0 HG2 PRO A 8 -7.562 -1.741 -1.675 1.00 0.57 H new ATOM 0 HG3 PRO A 8 -7.137 -2.614 -0.216 1.00 0.57 H new ATOM 0 HD2 PRO A 8 -6.645 -3.387 -3.091 1.00 0.44 H new ATOM 0 HD3 PRO A 8 -5.608 -3.618 -1.697 1.00 0.44 H new ATOM 135 N GLY A 9 -10.364 -6.520 -1.506 1.00 0.32 N ATOM 136 CA GLY A 9 -11.374 -7.265 -2.232 1.00 0.36 C ATOM 137 C GLY A 9 -12.766 -6.736 -1.971 1.00 0.34 C ATOM 138 O GLY A 9 -13.386 -6.134 -2.844 1.00 0.36 O ATOM 0 H GLY A 9 -10.276 -6.769 -0.521 1.00 0.32 H new ATOM 0 HA2 GLY A 9 -11.162 -7.216 -3.300 1.00 0.36 H new ATOM 0 HA3 GLY A 9 -11.326 -8.315 -1.945 1.00 0.36 H new ATOM 142 N ASP A 10 -13.258 -6.960 -0.764 1.00 0.45 N ATOM 143 CA ASP A 10 -14.561 -6.445 -0.361 1.00 0.55 C ATOM 144 C ASP A 10 -14.386 -5.145 0.399 1.00 0.51 C ATOM 145 O ASP A 10 -15.315 -4.351 0.530 1.00 0.57 O ATOM 146 CB ASP A 10 -15.310 -7.454 0.509 1.00 0.77 C ATOM 147 CG ASP A 10 -15.680 -8.715 -0.240 1.00 1.58 C ATOM 148 OD1 ASP A 10 -16.413 -8.617 -1.245 1.00 2.10 O ATOM 149 OD2 ASP A 10 -15.238 -9.808 0.172 1.00 2.27 O ATOM 0 H ASP A 10 -12.775 -7.496 -0.043 1.00 0.45 H new ATOM 0 HA ASP A 10 -15.150 -6.268 -1.261 1.00 0.55 H new ATOM 0 HB2 ASP A 10 -14.692 -7.715 1.368 1.00 0.77 H new ATOM 0 HB3 ASP A 10 -16.216 -6.989 0.898 1.00 0.77 H new ATOM 154 N ASN A 11 -13.176 -4.934 0.894 1.00 0.46 N ATOM 155 CA ASN A 11 -12.842 -3.719 1.622 1.00 0.48 C ATOM 156 C ASN A 11 -12.357 -2.638 0.664 1.00 0.35 C ATOM 157 O ASN A 11 -11.844 -1.607 1.087 1.00 0.41 O ATOM 158 CB ASN A 11 -11.788 -3.983 2.707 1.00 0.61 C ATOM 159 CG ASN A 11 -10.440 -4.414 2.151 1.00 0.59 C ATOM 160 OD1 ASN A 11 -10.359 -5.064 1.112 1.00 0.76 O ATOM 161 ND2 ASN A 11 -9.371 -4.053 2.847 1.00 0.94 N ATOM 0 H ASN A 11 -12.404 -5.594 0.804 1.00 0.46 H new ATOM 0 HA ASN A 11 -13.749 -3.371 2.116 1.00 0.48 H new ATOM 0 HB2 ASN A 11 -11.655 -3.079 3.301 1.00 0.61 H new ATOM 0 HB3 ASN A 11 -12.158 -4.755 3.381 1.00 0.61 H new ATOM 0 HD21 ASN A 11 -8.440 -4.315 2.524 1.00 0.94 H new ATOM 0 HD22 ASN A 11 -9.480 -3.513 3.706 1.00 0.94 H new ATOM 168 N ALA A 12 -12.522 -2.885 -0.630 1.00 0.24 N ATOM 169 CA ALA A 12 -12.099 -1.946 -1.663 1.00 0.22 C ATOM 170 C ALA A 12 -13.063 -0.767 -1.782 1.00 0.26 C ATOM 171 O ALA A 12 -13.139 -0.115 -2.826 1.00 0.34 O ATOM 172 CB ALA A 12 -11.977 -2.665 -2.996 1.00 0.27 C ATOM 0 H ALA A 12 -12.950 -3.737 -0.992 1.00 0.24 H new ATOM 0 HA ALA A 12 -11.126 -1.547 -1.377 1.00 0.22 H new ATOM 0 HB1 ALA A 12 -11.661 -1.958 -3.763 1.00 0.27 H new ATOM 0 HB2 ALA A 12 -11.240 -3.464 -2.913 1.00 0.27 H new ATOM 0 HB3 ALA A 12 -12.943 -3.090 -3.270 1.00 0.27 H new ATOM 178 N THR A 13 -13.784 -0.492 -0.708 1.00 0.29 N ATOM 179 CA THR A 13 -14.690 0.637 -0.655 1.00 0.36 C ATOM 180 C THR A 13 -13.907 1.939 -0.778 1.00 0.31 C ATOM 181 O THR A 13 -12.799 2.041 -0.255 1.00 0.27 O ATOM 182 CB THR A 13 -15.491 0.628 0.658 1.00 0.44 C ATOM 183 OG1 THR A 13 -14.616 0.364 1.765 1.00 0.45 O ATOM 184 CG2 THR A 13 -16.588 -0.420 0.611 1.00 0.56 C ATOM 0 H THR A 13 -13.756 -1.045 0.149 1.00 0.29 H new ATOM 0 HA THR A 13 -15.389 0.559 -1.488 1.00 0.36 H new ATOM 0 HB THR A 13 -15.951 1.608 0.786 1.00 0.44 H new ATOM 0 HG1 THR A 13 -15.133 0.362 2.597 1.00 0.45 H new ATOM 0 HG21 THR A 13 -17.142 -0.409 1.550 1.00 0.56 H new ATOM 0 HG22 THR A 13 -17.266 -0.200 -0.213 1.00 0.56 H new ATOM 0 HG23 THR A 13 -16.144 -1.405 0.463 1.00 0.56 H new ATOM 192 N PRO A 14 -14.465 2.934 -1.492 1.00 0.37 N ATOM 193 CA PRO A 14 -13.810 4.225 -1.746 1.00 0.36 C ATOM 194 C PRO A 14 -13.035 4.783 -0.548 1.00 0.32 C ATOM 195 O PRO A 14 -11.942 5.325 -0.715 1.00 0.39 O ATOM 196 CB PRO A 14 -14.987 5.136 -2.091 1.00 0.45 C ATOM 197 CG PRO A 14 -15.990 4.243 -2.734 1.00 0.53 C ATOM 198 CD PRO A 14 -15.790 2.864 -2.141 1.00 0.49 C ATOM 0 HA PRO A 14 -13.052 4.137 -2.524 1.00 0.36 H new ATOM 0 HB2 PRO A 14 -15.395 5.609 -1.198 1.00 0.45 H new ATOM 0 HB3 PRO A 14 -14.682 5.937 -2.765 1.00 0.45 H new ATOM 0 HG2 PRO A 14 -17.002 4.601 -2.548 1.00 0.53 H new ATOM 0 HG3 PRO A 14 -15.853 4.223 -3.815 1.00 0.53 H new ATOM 0 HD2 PRO A 14 -16.573 2.623 -1.422 1.00 0.49 H new ATOM 0 HD3 PRO A 14 -15.816 2.093 -2.911 1.00 0.49 H new ATOM 206 N GLU A 15 -13.590 4.646 0.651 1.00 0.35 N ATOM 207 CA GLU A 15 -12.934 5.148 1.857 1.00 0.42 C ATOM 208 C GLU A 15 -11.628 4.402 2.132 1.00 0.34 C ATOM 209 O GLU A 15 -10.571 5.014 2.300 1.00 0.39 O ATOM 210 CB GLU A 15 -13.865 5.031 3.066 1.00 0.61 C ATOM 211 CG GLU A 15 -15.026 6.009 3.051 1.00 0.79 C ATOM 212 CD GLU A 15 -15.973 5.796 4.212 1.00 1.16 C ATOM 213 OE1 GLU A 15 -17.040 5.184 4.009 1.00 1.22 O ATOM 214 OE2 GLU A 15 -15.649 6.226 5.342 1.00 1.60 O ATOM 0 H GLU A 15 -14.489 4.194 0.816 1.00 0.35 H new ATOM 0 HA GLU A 15 -12.699 6.199 1.689 1.00 0.42 H new ATOM 0 HB2 GLU A 15 -14.260 4.016 3.110 1.00 0.61 H new ATOM 0 HB3 GLU A 15 -13.284 5.187 3.975 1.00 0.61 H new ATOM 0 HG2 GLU A 15 -14.640 7.028 3.082 1.00 0.79 H new ATOM 0 HG3 GLU A 15 -15.574 5.904 2.115 1.00 0.79 H new ATOM 221 N LYS A 16 -11.698 3.081 2.162 1.00 0.29 N ATOM 222 CA LYS A 16 -10.536 2.260 2.471 1.00 0.28 C ATOM 223 C LYS A 16 -9.586 2.208 1.279 1.00 0.22 C ATOM 224 O LYS A 16 -8.370 2.159 1.446 1.00 0.26 O ATOM 225 CB LYS A 16 -10.974 0.846 2.874 1.00 0.38 C ATOM 226 CG LYS A 16 -9.822 -0.128 3.100 1.00 0.52 C ATOM 227 CD LYS A 16 -8.928 0.295 4.255 1.00 1.03 C ATOM 228 CE LYS A 16 -7.800 -0.702 4.467 1.00 1.36 C ATOM 229 NZ LYS A 16 -6.911 -0.311 5.591 1.00 1.90 N ATOM 0 H LYS A 16 -12.550 2.552 1.976 1.00 0.29 H new ATOM 0 HA LYS A 16 -10.007 2.710 3.311 1.00 0.28 H new ATOM 0 HB2 LYS A 16 -11.566 0.908 3.787 1.00 0.38 H new ATOM 0 HB3 LYS A 16 -11.626 0.445 2.098 1.00 0.38 H new ATOM 0 HG2 LYS A 16 -10.223 -1.122 3.299 1.00 0.52 H new ATOM 0 HG3 LYS A 16 -9.226 -0.201 2.190 1.00 0.52 H new ATOM 0 HD2 LYS A 16 -8.512 1.282 4.054 1.00 1.03 H new ATOM 0 HD3 LYS A 16 -9.520 0.378 5.166 1.00 1.03 H new ATOM 0 HE2 LYS A 16 -8.221 -1.688 4.665 1.00 1.36 H new ATOM 0 HE3 LYS A 16 -7.213 -0.784 3.552 1.00 1.36 H new ATOM 0 HZ1 LYS A 16 -6.157 -1.019 5.699 1.00 1.90 H new ATOM 0 HZ2 LYS A 16 -6.488 0.618 5.392 1.00 1.90 H new ATOM 0 HZ3 LYS A 16 -7.465 -0.258 6.470 1.00 1.90 H new ATOM 243 N LEU A 17 -10.152 2.247 0.081 1.00 0.19 N ATOM 244 CA LEU A 17 -9.366 2.215 -1.145 1.00 0.21 C ATOM 245 C LEU A 17 -8.517 3.477 -1.257 1.00 0.21 C ATOM 246 O LEU A 17 -7.403 3.451 -1.781 1.00 0.26 O ATOM 247 CB LEU A 17 -10.296 2.082 -2.352 1.00 0.26 C ATOM 248 CG LEU A 17 -9.618 1.800 -3.691 1.00 0.32 C ATOM 249 CD1 LEU A 17 -8.819 0.508 -3.625 1.00 0.35 C ATOM 250 CD2 LEU A 17 -10.663 1.715 -4.786 1.00 0.41 C ATOM 0 H LEU A 17 -11.160 2.301 -0.069 1.00 0.19 H new ATOM 0 HA LEU A 17 -8.698 1.354 -1.121 1.00 0.21 H new ATOM 0 HB2 LEU A 17 -11.007 1.281 -2.151 1.00 0.26 H new ATOM 0 HB3 LEU A 17 -10.872 3.003 -2.445 1.00 0.26 H new ATOM 0 HG LEU A 17 -8.930 2.616 -3.915 1.00 0.32 H new ATOM 0 HD11 LEU A 17 -8.344 0.325 -4.589 1.00 0.35 H new ATOM 0 HD12 LEU A 17 -8.054 0.592 -2.853 1.00 0.35 H new ATOM 0 HD13 LEU A 17 -9.486 -0.320 -3.386 1.00 0.35 H new ATOM 0 HD21 LEU A 17 -10.175 1.514 -5.740 1.00 0.41 H new ATOM 0 HD22 LEU A 17 -11.363 0.911 -4.559 1.00 0.41 H new ATOM 0 HD23 LEU A 17 -11.204 2.660 -4.847 1.00 0.41 H new ATOM 262 N ALA A 18 -9.046 4.575 -0.736 1.00 0.21 N ATOM 263 CA ALA A 18 -8.337 5.842 -0.723 1.00 0.26 C ATOM 264 C ALA A 18 -7.197 5.812 0.285 1.00 0.26 C ATOM 265 O ALA A 18 -6.095 6.290 0.008 1.00 0.31 O ATOM 266 CB ALA A 18 -9.296 6.971 -0.406 1.00 0.32 C ATOM 0 H ALA A 18 -9.974 4.611 -0.313 1.00 0.21 H new ATOM 0 HA ALA A 18 -7.910 6.011 -1.712 1.00 0.26 H new ATOM 0 HB1 ALA A 18 -8.755 7.917 -0.399 1.00 0.32 H new ATOM 0 HB2 ALA A 18 -10.079 7.007 -1.164 1.00 0.32 H new ATOM 0 HB3 ALA A 18 -9.746 6.803 0.573 1.00 0.32 H new ATOM 272 N LYS A 19 -7.466 5.250 1.460 1.00 0.26 N ATOM 273 CA LYS A 19 -6.436 5.097 2.481 1.00 0.32 C ATOM 274 C LYS A 19 -5.379 4.105 2.007 1.00 0.29 C ATOM 275 O LYS A 19 -4.198 4.227 2.331 1.00 0.34 O ATOM 276 CB LYS A 19 -7.042 4.625 3.803 1.00 0.40 C ATOM 277 CG LYS A 19 -6.049 4.641 4.952 1.00 0.58 C ATOM 278 CD LYS A 19 -6.674 4.148 6.244 1.00 1.26 C ATOM 279 CE LYS A 19 -5.705 4.276 7.409 1.00 1.57 C ATOM 280 NZ LYS A 19 -5.341 5.692 7.673 1.00 2.18 N ATOM 0 H LYS A 19 -8.384 4.895 1.727 1.00 0.26 H new ATOM 0 HA LYS A 19 -5.970 6.068 2.647 1.00 0.32 H new ATOM 0 HB2 LYS A 19 -7.890 5.261 4.055 1.00 0.40 H new ATOM 0 HB3 LYS A 19 -7.428 3.613 3.678 1.00 0.40 H new ATOM 0 HG2 LYS A 19 -5.192 4.016 4.701 1.00 0.58 H new ATOM 0 HG3 LYS A 19 -5.673 5.654 5.094 1.00 0.58 H new ATOM 0 HD2 LYS A 19 -7.578 4.720 6.455 1.00 1.26 H new ATOM 0 HD3 LYS A 19 -6.975 3.106 6.131 1.00 1.26 H new ATOM 0 HE2 LYS A 19 -6.153 3.843 8.303 1.00 1.57 H new ATOM 0 HE3 LYS A 19 -4.803 3.703 7.196 1.00 1.57 H new ATOM 0 HZ1 LYS A 19 -4.941 5.775 8.629 1.00 2.18 H new ATOM 0 HZ2 LYS A 19 -4.637 6.005 6.975 1.00 2.18 H new ATOM 0 HZ3 LYS A 19 -6.190 6.288 7.600 1.00 2.18 H new HETATM 294 CA 4PH A 20 -4.931 2.161 0.610 1.00 0.25 C HETATM 295 CB 4PH A 20 -5.748 1.158 -0.212 1.00 0.25 C HETATM 296 CG 4PH A 20 -4.948 0.054 -0.842 1.00 0.29 C HETATM 297 CD2 4PH A 20 -4.701 0.051 -2.204 1.00 1.22 C HETATM 298 CD1 4PH A 20 -4.462 -0.989 -0.074 1.00 1.23 C HETATM 299 CE2 4PH A 20 -3.977 -0.971 -2.787 1.00 1.24 C HETATM 300 CE1 4PH A 20 -3.740 -2.014 -0.649 1.00 1.24 C HETATM 301 CZ 4PH A 20 -3.500 -2.002 -2.006 1.00 0.38 C HETATM 302 C 4PH A 20 -3.915 2.892 -0.263 1.00 0.25 C HETATM 303 C33 4PH A 20 -2.770 -3.029 -2.587 1.00 0.43 C HETATM 304 O 4PH A 20 -2.722 2.621 -0.195 1.00 0.28 O HETATM 305 N 4PH A 20 -5.824 3.125 1.230 1.00 0.24 N HETATM 0 H33B 4PH A 20 -3.380 -3.528 -3.340 1.00 0.43 H new HETATM 0 H33A 4PH A 20 -1.876 -2.619 -3.058 1.00 0.43 H new HETATM 0 HE2 4PH A 20 -3.784 -0.962 -3.860 1.00 1.24 H new HETATM 0 HE1 4PH A 20 -3.361 -2.830 -0.033 1.00 1.24 H new HETATM 0 HD2 4PH A 20 -5.082 0.863 -2.823 1.00 1.22 H new HETATM 0 HD1 4PH A 20 -4.652 -1.001 0.999 1.00 1.23 H new HETATM 0 HB3 4PH A 20 -6.506 0.714 0.433 1.00 0.25 H new HETATM 0 HB2 4PH A 20 -6.275 1.699 -0.998 1.00 0.25 H new HETATM 0 HA 4PH A 20 -4.388 1.611 1.378 1.00 0.25 H new HETATM 0 H33 4PH A 20 -2.479 -3.747 -1.821 1.00 0.43 H new HETATM 0 H 4PH A 20 -6.831 3.058 1.079 1.00 0.24 H new ATOM 317 N GLN A 21 -4.393 3.848 -1.056 1.00 0.26 N ATOM 318 CA GLN A 21 -3.518 4.675 -1.884 1.00 0.30 C ATOM 319 C GLN A 21 -2.489 5.417 -1.036 1.00 0.31 C ATOM 320 O GLN A 21 -1.337 5.581 -1.445 1.00 0.34 O ATOM 321 CB GLN A 21 -4.340 5.681 -2.691 1.00 0.35 C ATOM 322 CG GLN A 21 -5.152 5.048 -3.805 1.00 0.40 C ATOM 323 CD GLN A 21 -4.277 4.462 -4.892 1.00 0.49 C ATOM 324 OE1 GLN A 21 -3.918 5.148 -5.849 1.00 0.63 O ATOM 325 NE2 GLN A 21 -3.924 3.194 -4.759 1.00 0.55 N ATOM 0 H GLN A 21 -5.385 4.070 -1.143 1.00 0.26 H new ATOM 0 HA GLN A 21 -2.988 4.011 -2.567 1.00 0.30 H new ATOM 0 HB2 GLN A 21 -5.014 6.210 -2.017 1.00 0.35 H new ATOM 0 HB3 GLN A 21 -3.669 6.425 -3.120 1.00 0.35 H new ATOM 0 HG2 GLN A 21 -5.785 4.264 -3.390 1.00 0.40 H new ATOM 0 HG3 GLN A 21 -5.815 5.797 -4.239 1.00 0.40 H new ATOM 0 HE21 GLN A 21 -4.242 2.658 -3.951 1.00 0.55 H new ATOM 0 HE22 GLN A 21 -3.334 2.752 -5.464 1.00 0.55 H new ATOM 334 N ALA A 22 -2.907 5.852 0.145 1.00 0.33 N ATOM 335 CA ALA A 22 -2.033 6.590 1.046 1.00 0.38 C ATOM 336 C ALA A 22 -0.933 5.694 1.603 1.00 0.36 C ATOM 337 O ALA A 22 0.228 6.100 1.696 1.00 0.39 O ATOM 338 CB ALA A 22 -2.843 7.197 2.178 1.00 0.47 C ATOM 0 H ALA A 22 -3.851 5.705 0.502 1.00 0.33 H new ATOM 0 HA ALA A 22 -1.558 7.391 0.479 1.00 0.38 H new ATOM 0 HB1 ALA A 22 -2.180 7.747 2.846 1.00 0.47 H new ATOM 0 HB2 ALA A 22 -3.589 7.877 1.767 1.00 0.47 H new ATOM 0 HB3 ALA A 22 -3.342 6.404 2.734 1.00 0.47 H new ATOM 344 N ASP A 23 -1.300 4.473 1.975 1.00 0.35 N ATOM 345 CA ASP A 23 -0.328 3.516 2.504 1.00 0.39 C ATOM 346 C ASP A 23 0.569 2.998 1.386 1.00 0.33 C ATOM 347 O ASP A 23 1.755 2.743 1.594 1.00 0.37 O ATOM 348 CB ASP A 23 -1.021 2.345 3.207 1.00 0.47 C ATOM 349 CG ASP A 23 -0.053 1.507 4.028 1.00 0.52 C ATOM 350 OD1 ASP A 23 0.398 1.980 5.098 1.00 0.66 O ATOM 351 OD2 ASP A 23 0.244 0.362 3.623 1.00 0.59 O ATOM 0 H ASP A 23 -2.256 4.121 1.922 1.00 0.35 H new ATOM 0 HA ASP A 23 0.284 4.037 3.240 1.00 0.39 H new ATOM 0 HB2 ASP A 23 -1.807 2.729 3.857 1.00 0.47 H new ATOM 0 HB3 ASP A 23 -1.504 1.712 2.462 1.00 0.47 H new ATOM 356 N LEU A 24 0.002 2.856 0.192 1.00 0.29 N ATOM 357 CA LEU A 24 0.779 2.467 -0.981 1.00 0.29 C ATOM 358 C LEU A 24 1.762 3.559 -1.364 1.00 0.27 C ATOM 359 O LEU A 24 2.835 3.276 -1.890 1.00 0.28 O ATOM 360 CB LEU A 24 -0.130 2.130 -2.168 1.00 0.34 C ATOM 361 CG LEU A 24 -0.621 0.679 -2.235 1.00 0.43 C ATOM 362 CD1 LEU A 24 0.488 -0.236 -2.737 1.00 0.84 C ATOM 363 CD2 LEU A 24 -1.106 0.209 -0.877 1.00 0.80 C ATOM 0 H LEU A 24 -0.991 3.004 0.011 1.00 0.29 H new ATOM 0 HA LEU A 24 1.339 1.569 -0.719 1.00 0.29 H new ATOM 0 HB2 LEU A 24 -0.999 2.788 -2.136 1.00 0.34 H new ATOM 0 HB3 LEU A 24 0.407 2.356 -3.089 1.00 0.34 H new ATOM 0 HG LEU A 24 -1.457 0.638 -2.934 1.00 0.43 H new ATOM 0 HD11 LEU A 24 0.122 -1.262 -2.778 1.00 0.84 H new ATOM 0 HD12 LEU A 24 0.797 0.080 -3.734 1.00 0.84 H new ATOM 0 HD13 LEU A 24 1.340 -0.181 -2.059 1.00 0.84 H new ATOM 0 HD21 LEU A 24 -1.449 -0.823 -0.950 1.00 0.80 H new ATOM 0 HD22 LEU A 24 -0.289 0.270 -0.158 1.00 0.80 H new ATOM 0 HD23 LEU A 24 -1.929 0.842 -0.545 1.00 0.80 H new ATOM 375 N ALA A 25 1.399 4.805 -1.092 1.00 0.30 N ATOM 376 CA ALA A 25 2.307 5.922 -1.308 1.00 0.35 C ATOM 377 C ALA A 25 3.502 5.811 -0.370 1.00 0.34 C ATOM 378 O ALA A 25 4.615 6.212 -0.707 1.00 0.39 O ATOM 379 CB ALA A 25 1.583 7.243 -1.108 1.00 0.42 C ATOM 0 H ALA A 25 0.485 5.067 -0.723 1.00 0.30 H new ATOM 0 HA ALA A 25 2.669 5.889 -2.336 1.00 0.35 H new ATOM 0 HB1 ALA A 25 2.277 8.067 -1.273 1.00 0.42 H new ATOM 0 HB2 ALA A 25 0.757 7.316 -1.816 1.00 0.42 H new ATOM 0 HB3 ALA A 25 1.194 7.295 -0.091 1.00 0.42 H new ATOM 385 N LYS A 26 3.261 5.256 0.812 1.00 0.34 N ATOM 386 CA LYS A 26 4.330 4.972 1.752 1.00 0.38 C ATOM 387 C LYS A 26 5.182 3.822 1.235 1.00 0.30 C ATOM 388 O LYS A 26 6.405 3.931 1.152 1.00 0.32 O ATOM 389 CB LYS A 26 3.760 4.608 3.126 1.00 0.48 C ATOM 390 CG LYS A 26 3.087 5.761 3.850 1.00 0.64 C ATOM 391 CD LYS A 26 2.195 5.255 4.977 1.00 1.38 C ATOM 392 CE LYS A 26 2.944 4.325 5.920 1.00 1.84 C ATOM 393 NZ LYS A 26 2.015 3.550 6.785 1.00 2.44 N ATOM 0 H LYS A 26 2.331 4.994 1.140 1.00 0.34 H new ATOM 0 HA LYS A 26 4.945 5.866 1.853 1.00 0.38 H new ATOM 0 HB2 LYS A 26 3.038 3.800 3.004 1.00 0.48 H new ATOM 0 HB3 LYS A 26 4.566 4.224 3.750 1.00 0.48 H new ATOM 0 HG2 LYS A 26 3.845 6.432 4.255 1.00 0.64 H new ATOM 0 HG3 LYS A 26 2.493 6.341 3.144 1.00 0.64 H new ATOM 0 HD2 LYS A 26 1.804 6.103 5.539 1.00 1.38 H new ATOM 0 HD3 LYS A 26 1.338 4.730 4.554 1.00 1.38 H new ATOM 0 HE2 LYS A 26 3.559 3.637 5.340 1.00 1.84 H new ATOM 0 HE3 LYS A 26 3.621 4.908 6.544 1.00 1.84 H new ATOM 0 HZ1 LYS A 26 2.559 2.880 7.365 1.00 2.44 H new ATOM 0 HZ2 LYS A 26 1.494 4.202 7.406 1.00 2.44 H new ATOM 0 HZ3 LYS A 26 1.342 3.026 6.190 1.00 2.44 H new HETATM 407 CA 4PH A 27 5.182 1.525 0.409 1.00 0.24 C HETATM 408 CB 4PH A 27 4.156 0.406 0.165 1.00 0.29 C HETATM 409 CG 4PH A 27 4.717 -0.801 -0.544 1.00 0.31 C HETATM 410 CD2 4PH A 27 4.305 -1.109 -1.831 1.00 0.33 C HETATM 411 CD1 4PH A 27 5.651 -1.621 0.069 1.00 0.37 C HETATM 412 CE2 4PH A 27 4.818 -2.205 -2.497 1.00 0.40 C HETATM 413 CE1 4PH A 27 6.170 -2.719 -0.594 1.00 0.43 C HETATM 414 CZ 4PH A 27 5.750 -3.005 -1.875 1.00 0.44 C HETATM 415 C 4PH A 27 6.002 1.782 -0.851 1.00 0.18 C HETATM 416 C33 4PH A 27 6.288 -4.092 -2.551 1.00 0.52 C HETATM 417 O 4PH A 27 7.176 1.444 -0.897 1.00 0.20 O HETATM 418 N 4PH A 27 4.511 2.735 0.864 1.00 0.25 N HETATM 0 H33B 4PH A 27 5.489 -4.781 -2.826 1.00 0.52 H new HETATM 0 H33A 4PH A 27 6.795 -3.746 -3.452 1.00 0.52 H new HETATM 0 HE2 4PH A 27 4.487 -2.435 -3.510 1.00 0.40 H new HETATM 0 HE1 4PH A 27 6.908 -3.355 -0.105 1.00 0.43 H new HETATM 0 HD2 4PH A 27 3.566 -0.478 -2.324 1.00 0.33 H new HETATM 0 HD1 4PH A 27 5.980 -1.399 1.084 1.00 0.37 H new HETATM 0 HB3 4PH A 27 3.743 0.091 1.123 1.00 0.29 H new HETATM 0 HB2 4PH A 27 3.330 0.807 -0.422 1.00 0.29 H new HETATM 0 HA 4PH A 27 5.870 1.208 1.193 1.00 0.24 H new HETATM 0 H33 4PH A 27 7.003 -4.604 -1.906 1.00 0.52 H new HETATM 0 H 4PH A 27 3.497 2.745 0.976 1.00 0.25 H new ATOM 430 N GLN A 28 5.392 2.393 -1.863 1.00 0.18 N ATOM 431 CA GLN A 28 6.071 2.602 -3.140 1.00 0.23 C ATOM 432 C GLN A 28 7.283 3.515 -2.989 1.00 0.23 C ATOM 433 O GLN A 28 8.352 3.227 -3.530 1.00 0.31 O ATOM 434 CB GLN A 28 5.115 3.168 -4.192 1.00 0.32 C ATOM 435 CG GLN A 28 4.082 2.161 -4.683 1.00 0.39 C ATOM 436 CD GLN A 28 3.259 2.696 -5.835 1.00 1.11 C ATOM 437 OE1 GLN A 28 3.630 2.542 -6.998 1.00 1.85 O ATOM 438 NE2 GLN A 28 2.142 3.331 -5.521 1.00 1.75 N ATOM 0 H GLN A 28 4.437 2.750 -1.826 1.00 0.18 H new ATOM 0 HA GLN A 28 6.419 1.626 -3.477 1.00 0.23 H new ATOM 0 HB2 GLN A 28 4.598 4.032 -3.774 1.00 0.32 H new ATOM 0 HB3 GLN A 28 5.695 3.525 -5.043 1.00 0.32 H new ATOM 0 HG2 GLN A 28 4.588 1.248 -4.995 1.00 0.39 H new ATOM 0 HG3 GLN A 28 3.419 1.893 -3.860 1.00 0.39 H new ATOM 0 HE21 GLN A 28 1.873 3.436 -4.543 1.00 1.75 H new ATOM 0 HE22 GLN A 28 1.550 3.716 -6.257 1.00 1.75 H new ATOM 447 N LYS A 29 7.120 4.603 -2.248 1.00 0.23 N ATOM 448 CA LYS A 29 8.210 5.548 -2.033 1.00 0.30 C ATOM 449 C LYS A 29 9.355 4.886 -1.273 1.00 0.25 C ATOM 450 O LYS A 29 10.527 5.053 -1.618 1.00 0.31 O ATOM 451 CB LYS A 29 7.711 6.773 -1.261 1.00 0.43 C ATOM 452 CG LYS A 29 8.801 7.788 -0.955 1.00 0.56 C ATOM 453 CD LYS A 29 8.272 8.945 -0.124 1.00 1.39 C ATOM 454 CE LYS A 29 9.379 9.920 0.243 1.00 1.98 C ATOM 455 NZ LYS A 29 10.459 9.265 1.031 1.00 2.62 N ATOM 0 H LYS A 29 6.246 4.854 -1.786 1.00 0.23 H new ATOM 0 HA LYS A 29 8.578 5.869 -3.007 1.00 0.30 H new ATOM 0 HB2 LYS A 29 6.925 7.260 -1.838 1.00 0.43 H new ATOM 0 HB3 LYS A 29 7.261 6.443 -0.325 1.00 0.43 H new ATOM 0 HG2 LYS A 29 9.615 7.298 -0.421 1.00 0.56 H new ATOM 0 HG3 LYS A 29 9.216 8.169 -1.888 1.00 0.56 H new ATOM 0 HD2 LYS A 29 7.495 9.468 -0.681 1.00 1.39 H new ATOM 0 HD3 LYS A 29 7.809 8.560 0.785 1.00 1.39 H new ATOM 0 HE2 LYS A 29 9.802 10.348 -0.666 1.00 1.98 H new ATOM 0 HE3 LYS A 29 8.960 10.745 0.818 1.00 1.98 H new ATOM 0 HZ1 LYS A 29 11.035 9.992 1.502 1.00 2.62 H new ATOM 0 HZ2 LYS A 29 10.036 8.641 1.747 1.00 2.62 H new ATOM 0 HZ3 LYS A 29 11.061 8.704 0.395 1.00 2.62 H new ATOM 469 N ASP A 30 9.005 4.121 -0.249 1.00 0.23 N ATOM 470 CA ASP A 30 10.004 3.474 0.593 1.00 0.30 C ATOM 471 C ASP A 30 10.644 2.293 -0.128 1.00 0.30 C ATOM 472 O ASP A 30 11.851 2.082 -0.029 1.00 0.38 O ATOM 473 CB ASP A 30 9.383 3.014 1.915 1.00 0.41 C ATOM 474 CG ASP A 30 10.392 2.344 2.819 1.00 0.55 C ATOM 475 OD1 ASP A 30 11.216 3.060 3.428 1.00 0.73 O ATOM 476 OD2 ASP A 30 10.352 1.104 2.944 1.00 0.67 O ATOM 0 H ASP A 30 8.039 3.933 0.019 1.00 0.23 H new ATOM 0 HA ASP A 30 10.782 4.206 0.810 1.00 0.30 H new ATOM 0 HB2 ASP A 30 8.951 3.872 2.429 1.00 0.41 H new ATOM 0 HB3 ASP A 30 8.567 2.322 1.709 1.00 0.41 H new ATOM 481 N LEU A 31 9.838 1.541 -0.867 1.00 0.26 N ATOM 482 CA LEU A 31 10.324 0.392 -1.622 1.00 0.35 C ATOM 483 C LEU A 31 11.364 0.846 -2.639 1.00 0.38 C ATOM 484 O LEU A 31 12.401 0.208 -2.809 1.00 0.47 O ATOM 485 CB LEU A 31 9.150 -0.303 -2.334 1.00 0.38 C ATOM 486 CG LEU A 31 9.340 -1.784 -2.692 1.00 0.55 C ATOM 487 CD1 LEU A 31 10.393 -1.975 -3.770 1.00 0.71 C ATOM 488 CD2 LEU A 31 9.698 -2.584 -1.454 1.00 1.09 C ATOM 0 H LEU A 31 8.836 1.708 -0.960 1.00 0.26 H new ATOM 0 HA LEU A 31 10.787 -0.318 -0.937 1.00 0.35 H new ATOM 0 HB2 LEU A 31 8.268 -0.217 -1.699 1.00 0.38 H new ATOM 0 HB3 LEU A 31 8.937 0.244 -3.252 1.00 0.38 H new ATOM 0 HG LEU A 31 8.394 -2.150 -3.091 1.00 0.55 H new ATOM 0 HD11 LEU A 31 10.496 -3.037 -3.994 1.00 0.71 H new ATOM 0 HD12 LEU A 31 10.091 -1.442 -4.672 1.00 0.71 H new ATOM 0 HD13 LEU A 31 11.348 -1.584 -3.419 1.00 0.71 H new ATOM 0 HD21 LEU A 31 9.830 -3.632 -1.723 1.00 1.09 H new ATOM 0 HD22 LEU A 31 10.625 -2.200 -1.028 1.00 1.09 H new ATOM 0 HD23 LEU A 31 8.897 -2.496 -0.720 1.00 1.09 H new ATOM 500 N ALA A 32 11.079 1.961 -3.296 1.00 0.38 N ATOM 501 CA ALA A 32 11.983 2.518 -4.289 1.00 0.47 C ATOM 502 C ALA A 32 13.316 2.910 -3.659 1.00 0.48 C ATOM 503 O ALA A 32 14.365 2.820 -4.294 1.00 0.59 O ATOM 504 CB ALA A 32 11.337 3.717 -4.961 1.00 0.54 C ATOM 0 H ALA A 32 10.224 2.499 -3.157 1.00 0.38 H new ATOM 0 HA ALA A 32 12.183 1.755 -5.041 1.00 0.47 H new ATOM 0 HB1 ALA A 32 12.020 4.129 -5.704 1.00 0.54 H new ATOM 0 HB2 ALA A 32 10.414 3.406 -5.450 1.00 0.54 H new ATOM 0 HB3 ALA A 32 11.113 4.477 -4.212 1.00 0.54 H new ATOM 510 N ASP A 33 13.265 3.340 -2.406 1.00 0.44 N ATOM 511 CA ASP A 33 14.473 3.709 -1.672 1.00 0.54 C ATOM 512 C ASP A 33 15.197 2.463 -1.169 1.00 0.58 C ATOM 513 O ASP A 33 16.429 2.405 -1.168 1.00 0.72 O ATOM 514 CB ASP A 33 14.130 4.624 -0.493 1.00 0.61 C ATOM 515 CG ASP A 33 15.362 5.075 0.266 1.00 0.77 C ATOM 516 OD1 ASP A 33 15.932 6.129 -0.088 1.00 0.92 O ATOM 517 OD2 ASP A 33 15.767 4.382 1.223 1.00 0.82 O ATOM 0 H ASP A 33 12.401 3.443 -1.874 1.00 0.44 H new ATOM 0 HA ASP A 33 15.131 4.247 -2.354 1.00 0.54 H new ATOM 0 HB2 ASP A 33 13.592 5.498 -0.860 1.00 0.61 H new ATOM 0 HB3 ASP A 33 13.459 4.099 0.187 1.00 0.61 H new HETATM 522 CA 4PH A 34 14.969 0.214 -0.262 1.00 0.64 C HETATM 523 CB 4PH A 34 13.847 -0.657 0.316 1.00 0.63 C HETATM 524 CG 4PH A 34 14.322 -1.952 0.914 1.00 0.76 C HETATM 525 CD2 4PH A 34 14.914 -1.972 2.165 1.00 1.65 C HETATM 526 CD1 4PH A 34 14.174 -3.149 0.228 1.00 1.21 C HETATM 527 CE2 4PH A 34 15.352 -3.158 2.723 1.00 1.77 C HETATM 528 CE1 4PH A 34 14.608 -4.339 0.781 1.00 1.26 C HETATM 529 CZ 4PH A 34 15.196 -4.339 2.028 1.00 1.04 C HETATM 530 C 4PH A 34 15.691 -0.527 -1.384 1.00 0.74 C HETATM 531 C33 4PH A 34 15.636 -5.533 2.586 1.00 1.19 C HETATM 532 O 4PH A 34 16.841 -0.937 -1.236 1.00 1.40 O HETATM 533 N 4PH A 34 14.423 1.472 -0.748 1.00 0.53 N HETATM 0 H33B 4PH A 34 16.709 -5.475 2.771 1.00 1.19 H new HETATM 0 H33A 4PH A 34 15.115 -5.709 3.527 1.00 1.19 H new HETATM 0 HE2 4PH A 34 15.819 -3.160 3.708 1.00 1.77 H new HETATM 0 HE1 4PH A 34 14.486 -5.274 0.234 1.00 1.26 H new HETATM 0 HD2 4PH A 34 15.036 -1.040 2.717 1.00 1.65 H new HETATM 0 HD1 4PH A 34 13.710 -3.151 -0.758 1.00 1.21 H new HETATM 0 HB3 4PH A 34 13.318 -0.089 1.081 1.00 0.63 H new HETATM 0 HB2 4PH A 34 13.128 -0.876 -0.473 1.00 0.63 H new HETATM 0 HA 4PH A 34 15.691 0.429 0.526 1.00 0.64 H new HETATM 0 H33 4PH A 34 15.431 -6.353 1.898 1.00 1.19 H new HETATM 0 H 4PH A 34 13.423 1.657 -0.672 1.00 0.53 H new HETATM 545 N NH2 A 35 15.016 -0.688 -2.510 1.00 1.30 N TER 548 NH2 A 35