USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=10 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 44:sc= 0.0371 USER MOD Single : A 4 LYS NZ :NH3+ -171:sc= 0.0202 (180deg=-0.0786) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0222) USER MOD Single : A 11 ASN : amide:sc= -0.351 K(o=-0.35,f=-8.9!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 165:sc= -0.0367 (180deg=-0.265) USER MOD Single : A 19 LYS NZ :NH3+ -174:sc=-0.00148 (180deg=-0.0511) USER MOD Single : A 21 GLN : amide:sc= -0.284 X(o=-0.28,f=-0.03) USER MOD Single : A 26 LYS NZ :NH3+ -174:sc=-0.00192 (180deg=-0.0712) USER MOD Single : A 28 GLN :FLIP amide:sc= 0 F(o=-0.58,f=0) USER MOD Single : A 29 LYS NZ :NH3+ -167:sc=-0.00677 (180deg=-0.159) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 13.353 -4.575 6.522 1.00 1.48 C HETATM 2 O ACE A 0 12.922 -4.212 7.613 1.00 1.69 O HETATM 3 CH3 ACE A 0 14.304 -3.712 5.742 1.00 1.47 C HETATM 0 H1 ACE A 0 15.238 -4.251 5.584 1.00 1.47 H new HETATM 0 H2 ACE A 0 13.861 -3.462 4.778 1.00 1.47 H new HETATM 0 H3 ACE A 0 14.503 -2.796 6.298 1.00 1.47 H new ATOM 7 N PRO A 1 13.012 -5.748 5.980 1.00 1.47 N ATOM 8 CA PRO A 1 12.281 -5.858 4.712 1.00 1.26 C ATOM 9 C PRO A 1 10.908 -5.186 4.778 1.00 1.14 C ATOM 10 O PRO A 1 10.109 -5.480 5.669 1.00 1.30 O ATOM 11 CB PRO A 1 12.132 -7.373 4.511 1.00 1.51 C ATOM 12 CG PRO A 1 12.366 -7.978 5.850 1.00 1.89 C ATOM 13 CD PRO A 1 13.323 -7.063 6.557 1.00 1.79 C ATOM 0 HA PRO A 1 12.804 -5.361 3.895 1.00 1.26 H new ATOM 0 HB2 PRO A 1 11.140 -7.623 4.136 1.00 1.51 H new ATOM 0 HB3 PRO A 1 12.852 -7.745 3.782 1.00 1.51 H new ATOM 0 HG2 PRO A 1 11.432 -8.070 6.405 1.00 1.89 H new ATOM 0 HG3 PRO A 1 12.782 -8.981 5.757 1.00 1.89 H new ATOM 0 HD2 PRO A 1 13.171 -7.076 7.636 1.00 1.79 H new ATOM 0 HD3 PRO A 1 14.360 -7.347 6.378 1.00 1.79 H new ATOM 21 N PRO A 2 10.617 -4.274 3.837 1.00 0.93 N ATOM 22 CA PRO A 2 9.349 -3.536 3.821 1.00 0.86 C ATOM 23 C PRO A 2 8.151 -4.437 3.515 1.00 0.85 C ATOM 24 O PRO A 2 8.134 -5.144 2.504 1.00 0.90 O ATOM 25 CB PRO A 2 9.544 -2.503 2.704 1.00 0.75 C ATOM 26 CG PRO A 2 10.619 -3.051 1.835 1.00 0.85 C ATOM 27 CD PRO A 2 11.501 -3.890 2.722 1.00 0.86 C ATOM 0 HA PRO A 2 9.128 -3.093 4.792 1.00 0.86 H new ATOM 0 HB2 PRO A 2 8.622 -2.356 2.141 1.00 0.75 H new ATOM 0 HB3 PRO A 2 9.827 -1.533 3.112 1.00 0.75 H new ATOM 0 HG2 PRO A 2 10.198 -3.651 1.028 1.00 0.85 H new ATOM 0 HG3 PRO A 2 11.189 -2.247 1.370 1.00 0.85 H new ATOM 0 HD2 PRO A 2 11.882 -4.764 2.195 1.00 0.86 H new ATOM 0 HD3 PRO A 2 12.366 -3.327 3.073 1.00 0.86 H new ATOM 35 N THR A 3 7.157 -4.414 4.395 1.00 0.97 N ATOM 36 CA THR A 3 5.962 -5.222 4.220 1.00 1.05 C ATOM 37 C THR A 3 5.029 -4.610 3.181 1.00 0.79 C ATOM 38 O THR A 3 4.646 -3.442 3.283 1.00 0.75 O ATOM 39 CB THR A 3 5.213 -5.402 5.554 1.00 1.39 C ATOM 40 OG1 THR A 3 5.115 -4.147 6.242 1.00 1.47 O ATOM 41 CG2 THR A 3 5.921 -6.417 6.434 1.00 1.71 C ATOM 0 H THR A 3 7.158 -3.841 5.239 1.00 0.97 H new ATOM 0 HA THR A 3 6.283 -6.201 3.865 1.00 1.05 H new ATOM 0 HB THR A 3 4.210 -5.769 5.335 1.00 1.39 H new ATOM 0 HG1 THR A 3 4.870 -3.443 5.606 1.00 1.47 H new ATOM 0 HG21 THR A 3 5.376 -6.529 7.371 1.00 1.71 H new ATOM 0 HG22 THR A 3 5.962 -7.378 5.921 1.00 1.71 H new ATOM 0 HG23 THR A 3 6.934 -6.074 6.643 1.00 1.71 H new ATOM 49 N LYS A 4 4.683 -5.404 2.179 1.00 0.76 N ATOM 50 CA LYS A 4 3.820 -4.944 1.102 1.00 0.63 C ATOM 51 C LYS A 4 2.347 -5.195 1.431 1.00 0.57 C ATOM 52 O LYS A 4 2.010 -6.154 2.129 1.00 0.69 O ATOM 53 CB LYS A 4 4.193 -5.645 -0.213 1.00 0.83 C ATOM 54 CG LYS A 4 3.745 -7.092 -0.293 1.00 1.02 C ATOM 55 CD LYS A 4 4.243 -7.766 -1.563 1.00 1.29 C ATOM 56 CE LYS A 4 3.737 -7.062 -2.813 1.00 1.72 C ATOM 57 NZ LYS A 4 2.251 -7.069 -2.899 1.00 1.84 N ATOM 0 H LYS A 4 4.988 -6.373 2.089 1.00 0.76 H new ATOM 0 HA LYS A 4 3.965 -3.870 0.988 1.00 0.63 H new ATOM 0 HB2 LYS A 4 3.753 -5.093 -1.044 1.00 0.83 H new ATOM 0 HB3 LYS A 4 5.275 -5.603 -0.340 1.00 0.83 H new ATOM 0 HG2 LYS A 4 4.114 -7.636 0.576 1.00 1.02 H new ATOM 0 HG3 LYS A 4 2.657 -7.138 -0.259 1.00 1.02 H new ATOM 0 HD2 LYS A 4 5.333 -7.774 -1.567 1.00 1.29 H new ATOM 0 HD3 LYS A 4 3.917 -8.806 -1.574 1.00 1.29 H new ATOM 0 HE2 LYS A 4 4.095 -6.032 -2.818 1.00 1.72 H new ATOM 0 HE3 LYS A 4 4.153 -7.548 -3.695 1.00 1.72 H new ATOM 0 HZ1 LYS A 4 1.956 -6.718 -3.832 1.00 1.84 H new ATOM 0 HZ2 LYS A 4 1.900 -8.039 -2.767 1.00 1.84 H new ATOM 0 HZ3 LYS A 4 1.857 -6.455 -2.158 1.00 1.84 H new ATOM 71 N PRO A 5 1.459 -4.320 0.942 1.00 0.52 N ATOM 72 CA PRO A 5 0.014 -4.466 1.122 1.00 0.58 C ATOM 73 C PRO A 5 -0.606 -5.447 0.127 1.00 0.52 C ATOM 74 O PRO A 5 0.056 -5.903 -0.811 1.00 0.52 O ATOM 75 CB PRO A 5 -0.498 -3.053 0.873 1.00 0.70 C ATOM 76 CG PRO A 5 0.466 -2.453 -0.085 1.00 0.71 C ATOM 77 CD PRO A 5 1.800 -3.092 0.192 1.00 0.62 C ATOM 0 HA PRO A 5 -0.243 -4.869 2.102 1.00 0.58 H new ATOM 0 HB2 PRO A 5 -1.507 -3.067 0.460 1.00 0.70 H new ATOM 0 HB3 PRO A 5 -0.541 -2.480 1.800 1.00 0.70 H new ATOM 0 HG2 PRO A 5 0.155 -2.636 -1.114 1.00 0.71 H new ATOM 0 HG3 PRO A 5 0.520 -1.372 0.045 1.00 0.71 H new ATOM 0 HD2 PRO A 5 2.332 -3.323 -0.731 1.00 0.62 H new ATOM 0 HD3 PRO A 5 2.444 -2.434 0.775 1.00 0.62 H new ATOM 85 N THR A 6 -1.875 -5.771 0.341 1.00 0.61 N ATOM 86 CA THR A 6 -2.593 -6.686 -0.533 1.00 0.65 C ATOM 87 C THR A 6 -3.834 -6.009 -1.119 1.00 0.49 C ATOM 88 O THR A 6 -4.449 -5.155 -0.476 1.00 0.44 O ATOM 89 CB THR A 6 -2.991 -7.979 0.217 1.00 0.88 C ATOM 90 OG1 THR A 6 -3.564 -8.932 -0.690 1.00 1.00 O ATOM 91 CG2 THR A 6 -3.978 -7.685 1.336 1.00 0.96 C ATOM 0 H THR A 6 -2.430 -5.410 1.117 1.00 0.61 H new ATOM 0 HA THR A 6 -1.925 -6.960 -1.350 1.00 0.65 H new ATOM 0 HB THR A 6 -2.084 -8.397 0.654 1.00 0.88 H new ATOM 0 HG1 THR A 6 -3.808 -9.744 -0.199 1.00 1.00 H new ATOM 0 HG21 THR A 6 -4.239 -8.613 1.844 1.00 0.96 H new ATOM 0 HG22 THR A 6 -3.525 -6.996 2.049 1.00 0.96 H new ATOM 0 HG23 THR A 6 -4.879 -7.235 0.918 1.00 0.96 H new ATOM 99 N LYS A 7 -4.180 -6.388 -2.346 1.00 0.49 N ATOM 100 CA LYS A 7 -5.309 -5.795 -3.063 1.00 0.41 C ATOM 101 C LYS A 7 -6.636 -6.043 -2.350 1.00 0.34 C ATOM 102 O LYS A 7 -7.048 -7.191 -2.168 1.00 0.44 O ATOM 103 CB LYS A 7 -5.380 -6.348 -4.490 1.00 0.55 C ATOM 104 CG LYS A 7 -4.263 -5.860 -5.402 1.00 0.75 C ATOM 105 CD LYS A 7 -4.285 -4.346 -5.548 1.00 0.94 C ATOM 106 CE LYS A 7 -3.334 -3.864 -6.632 1.00 1.39 C ATOM 107 NZ LYS A 7 -1.922 -4.226 -6.337 1.00 1.88 N ATOM 0 H LYS A 7 -3.689 -7.112 -2.871 1.00 0.49 H new ATOM 0 HA LYS A 7 -5.142 -4.718 -3.093 1.00 0.41 H new ATOM 0 HB2 LYS A 7 -5.351 -7.437 -4.448 1.00 0.55 H new ATOM 0 HB3 LYS A 7 -6.339 -6.072 -4.928 1.00 0.55 H new ATOM 0 HG2 LYS A 7 -3.300 -6.174 -5.000 1.00 0.75 H new ATOM 0 HG3 LYS A 7 -4.365 -6.323 -6.384 1.00 0.75 H new ATOM 0 HD2 LYS A 7 -5.298 -4.019 -5.783 1.00 0.94 H new ATOM 0 HD3 LYS A 7 -4.014 -3.886 -4.598 1.00 0.94 H new ATOM 0 HE2 LYS A 7 -3.626 -4.296 -7.589 1.00 1.39 H new ATOM 0 HE3 LYS A 7 -3.417 -2.782 -6.732 1.00 1.39 H new ATOM 0 HZ1 LYS A 7 -1.297 -3.792 -7.046 1.00 1.88 H new ATOM 0 HZ2 LYS A 7 -1.665 -3.879 -5.391 1.00 1.88 H new ATOM 0 HZ3 LYS A 7 -1.815 -5.260 -6.367 1.00 1.88 H new ATOM 121 N PRO A 8 -7.315 -4.965 -1.926 1.00 0.32 N ATOM 122 CA PRO A 8 -8.641 -5.053 -1.311 1.00 0.36 C ATOM 123 C PRO A 8 -9.707 -5.514 -2.300 1.00 0.31 C ATOM 124 O PRO A 8 -9.844 -4.952 -3.389 1.00 0.35 O ATOM 125 CB PRO A 8 -8.934 -3.617 -0.853 1.00 0.51 C ATOM 126 CG PRO A 8 -7.633 -2.895 -0.909 1.00 0.57 C ATOM 127 CD PRO A 8 -6.836 -3.573 -1.988 1.00 0.44 C ATOM 0 HA PRO A 8 -8.658 -5.782 -0.501 1.00 0.36 H new ATOM 0 HB2 PRO A 8 -9.671 -3.143 -1.501 1.00 0.51 H new ATOM 0 HB3 PRO A 8 -9.344 -3.605 0.157 1.00 0.51 H new ATOM 0 HG2 PRO A 8 -7.781 -1.839 -1.137 1.00 0.57 H new ATOM 0 HG3 PRO A 8 -7.116 -2.945 0.049 1.00 0.57 H new ATOM 0 HD2 PRO A 8 -7.018 -3.126 -2.966 1.00 0.44 H new ATOM 0 HD3 PRO A 8 -5.764 -3.506 -1.801 1.00 0.44 H new ATOM 135 N GLY A 9 -10.444 -6.549 -1.926 1.00 0.32 N ATOM 136 CA GLY A 9 -11.543 -7.019 -2.748 1.00 0.36 C ATOM 137 C GLY A 9 -12.879 -6.548 -2.216 1.00 0.34 C ATOM 138 O GLY A 9 -13.521 -5.673 -2.798 1.00 0.36 O ATOM 0 H GLY A 9 -10.301 -7.075 -1.064 1.00 0.32 H new ATOM 0 HA2 GLY A 9 -11.412 -6.663 -3.770 1.00 0.36 H new ATOM 0 HA3 GLY A 9 -11.530 -8.108 -2.786 1.00 0.36 H new ATOM 142 N ASP A 10 -13.289 -7.110 -1.090 1.00 0.45 N ATOM 143 CA ASP A 10 -14.543 -6.722 -0.452 1.00 0.55 C ATOM 144 C ASP A 10 -14.325 -5.514 0.442 1.00 0.51 C ATOM 145 O ASP A 10 -15.221 -4.691 0.627 1.00 0.57 O ATOM 146 CB ASP A 10 -15.123 -7.874 0.369 1.00 0.77 C ATOM 147 CG ASP A 10 -15.664 -8.995 -0.496 1.00 1.58 C ATOM 148 OD1 ASP A 10 -16.811 -8.878 -0.976 1.00 2.10 O ATOM 149 OD2 ASP A 10 -14.957 -10.003 -0.689 1.00 2.27 O ATOM 0 H ASP A 10 -12.773 -7.838 -0.596 1.00 0.45 H new ATOM 0 HA ASP A 10 -15.254 -6.467 -1.238 1.00 0.55 H new ATOM 0 HB2 ASP A 10 -14.350 -8.270 1.028 1.00 0.77 H new ATOM 0 HB3 ASP A 10 -15.922 -7.494 1.006 1.00 0.77 H new ATOM 154 N ASN A 11 -13.119 -5.409 0.980 1.00 0.46 N ATOM 155 CA ASN A 11 -12.746 -4.291 1.839 1.00 0.48 C ATOM 156 C ASN A 11 -12.295 -3.095 1.006 1.00 0.35 C ATOM 157 O ASN A 11 -11.777 -2.116 1.539 1.00 0.41 O ATOM 158 CB ASN A 11 -11.644 -4.693 2.831 1.00 0.61 C ATOM 159 CG ASN A 11 -10.361 -5.164 2.163 1.00 0.59 C ATOM 160 OD1 ASN A 11 -10.381 -5.764 1.088 1.00 0.76 O ATOM 161 ND2 ASN A 11 -9.229 -4.899 2.802 1.00 0.94 N ATOM 0 H ASN A 11 -12.374 -6.091 0.836 1.00 0.46 H new ATOM 0 HA ASN A 11 -13.630 -4.006 2.410 1.00 0.48 H new ATOM 0 HB2 ASN A 11 -11.417 -3.842 3.473 1.00 0.61 H new ATOM 0 HB3 ASN A 11 -12.020 -5.487 3.476 1.00 0.61 H new ATOM 0 HD21 ASN A 11 -8.338 -5.195 2.404 1.00 0.94 H new ATOM 0 HD22 ASN A 11 -9.250 -4.400 3.691 1.00 0.94 H new ATOM 168 N ALA A 12 -12.507 -3.186 -0.302 1.00 0.24 N ATOM 169 CA ALA A 12 -12.119 -2.140 -1.244 1.00 0.22 C ATOM 170 C ALA A 12 -13.070 -0.947 -1.201 1.00 0.26 C ATOM 171 O ALA A 12 -13.211 -0.223 -2.189 1.00 0.34 O ATOM 172 CB ALA A 12 -12.059 -2.708 -2.651 1.00 0.27 C ATOM 0 H ALA A 12 -12.955 -3.990 -0.742 1.00 0.24 H new ATOM 0 HA ALA A 12 -11.133 -1.781 -0.950 1.00 0.22 H new ATOM 0 HB1 ALA A 12 -11.769 -1.922 -3.349 1.00 0.27 H new ATOM 0 HB2 ALA A 12 -11.326 -3.514 -2.687 1.00 0.27 H new ATOM 0 HB3 ALA A 12 -13.039 -3.096 -2.929 1.00 0.27 H new ATOM 178 N THR A 13 -13.719 -0.749 -0.063 1.00 0.29 N ATOM 179 CA THR A 13 -14.625 0.371 0.125 1.00 0.36 C ATOM 180 C THR A 13 -13.910 1.688 -0.165 1.00 0.31 C ATOM 181 O THR A 13 -12.788 1.889 0.289 1.00 0.27 O ATOM 182 CB THR A 13 -15.188 0.393 1.558 1.00 0.44 C ATOM 183 OG1 THR A 13 -14.128 0.222 2.508 1.00 0.45 O ATOM 184 CG2 THR A 13 -16.226 -0.699 1.749 1.00 0.56 C ATOM 0 H THR A 13 -13.632 -1.357 0.751 1.00 0.29 H new ATOM 0 HA THR A 13 -15.454 0.250 -0.572 1.00 0.36 H new ATOM 0 HB THR A 13 -15.666 1.359 1.719 1.00 0.44 H new ATOM 0 HG1 THR A 13 -14.496 0.239 3.416 1.00 0.45 H new ATOM 0 HG21 THR A 13 -16.609 -0.663 2.769 1.00 0.56 H new ATOM 0 HG22 THR A 13 -17.047 -0.547 1.048 1.00 0.56 H new ATOM 0 HG23 THR A 13 -15.769 -1.672 1.567 1.00 0.56 H new ATOM 192 N PRO A 14 -14.552 2.589 -0.929 1.00 0.37 N ATOM 193 CA PRO A 14 -13.947 3.857 -1.371 1.00 0.36 C ATOM 194 C PRO A 14 -13.198 4.598 -0.262 1.00 0.32 C ATOM 195 O PRO A 14 -12.132 5.168 -0.490 1.00 0.39 O ATOM 196 CB PRO A 14 -15.156 4.672 -1.829 1.00 0.45 C ATOM 197 CG PRO A 14 -16.156 3.666 -2.276 1.00 0.53 C ATOM 198 CD PRO A 14 -15.930 2.430 -1.438 1.00 0.49 C ATOM 0 HA PRO A 14 -13.192 3.691 -2.140 1.00 0.36 H new ATOM 0 HB2 PRO A 14 -15.549 5.284 -1.017 1.00 0.45 H new ATOM 0 HB3 PRO A 14 -14.890 5.350 -2.640 1.00 0.45 H new ATOM 0 HG2 PRO A 14 -17.170 4.043 -2.144 1.00 0.53 H new ATOM 0 HG3 PRO A 14 -16.034 3.443 -3.336 1.00 0.53 H new ATOM 0 HD2 PRO A 14 -16.651 2.363 -0.623 1.00 0.49 H new ATOM 0 HD3 PRO A 14 -16.034 1.521 -2.031 1.00 0.49 H new ATOM 206 N GLU A 15 -13.750 4.561 0.943 1.00 0.35 N ATOM 207 CA GLU A 15 -13.170 5.274 2.075 1.00 0.42 C ATOM 208 C GLU A 15 -11.833 4.665 2.495 1.00 0.34 C ATOM 209 O GLU A 15 -10.905 5.376 2.885 1.00 0.39 O ATOM 210 CB GLU A 15 -14.144 5.260 3.249 1.00 0.61 C ATOM 211 CG GLU A 15 -15.439 6.003 2.975 1.00 0.79 C ATOM 212 CD GLU A 15 -16.403 5.934 4.138 1.00 1.16 C ATOM 213 OE1 GLU A 15 -17.352 5.123 4.083 1.00 1.22 O ATOM 214 OE2 GLU A 15 -16.217 6.694 5.112 1.00 1.60 O ATOM 0 H GLU A 15 -14.601 4.044 1.163 1.00 0.35 H new ATOM 0 HA GLU A 15 -12.985 6.303 1.767 1.00 0.42 H new ATOM 0 HB2 GLU A 15 -14.376 4.226 3.505 1.00 0.61 H new ATOM 0 HB3 GLU A 15 -13.658 5.703 4.118 1.00 0.61 H new ATOM 0 HG2 GLU A 15 -15.216 7.047 2.754 1.00 0.79 H new ATOM 0 HG3 GLU A 15 -15.914 5.584 2.088 1.00 0.79 H new ATOM 221 N LYS A 16 -11.740 3.349 2.403 1.00 0.29 N ATOM 222 CA LYS A 16 -10.529 2.638 2.782 1.00 0.28 C ATOM 223 C LYS A 16 -9.595 2.530 1.582 1.00 0.22 C ATOM 224 O LYS A 16 -8.374 2.542 1.724 1.00 0.26 O ATOM 225 CB LYS A 16 -10.883 1.243 3.311 1.00 0.38 C ATOM 226 CG LYS A 16 -9.687 0.456 3.823 1.00 0.52 C ATOM 227 CD LYS A 16 -10.095 -0.925 4.303 1.00 1.03 C ATOM 228 CE LYS A 16 -8.923 -1.671 4.920 1.00 1.36 C ATOM 229 NZ LYS A 16 -8.432 -1.009 6.157 1.00 1.90 N ATOM 0 H LYS A 16 -12.493 2.748 2.067 1.00 0.29 H new ATOM 0 HA LYS A 16 -10.022 3.191 3.573 1.00 0.28 H new ATOM 0 HB2 LYS A 16 -11.610 1.344 4.116 1.00 0.38 H new ATOM 0 HB3 LYS A 16 -11.365 0.675 2.515 1.00 0.38 H new ATOM 0 HG2 LYS A 16 -8.945 0.362 3.030 1.00 0.52 H new ATOM 0 HG3 LYS A 16 -9.214 1.001 4.640 1.00 0.52 H new ATOM 0 HD2 LYS A 16 -10.896 -0.834 5.037 1.00 1.03 H new ATOM 0 HD3 LYS A 16 -10.493 -1.499 3.466 1.00 1.03 H new ATOM 0 HE2 LYS A 16 -9.224 -2.693 5.151 1.00 1.36 H new ATOM 0 HE3 LYS A 16 -8.111 -1.734 4.195 1.00 1.36 H new ATOM 0 HZ1 LYS A 16 -7.817 -1.664 6.681 1.00 1.90 H new ATOM 0 HZ2 LYS A 16 -7.893 -0.156 5.904 1.00 1.90 H new ATOM 0 HZ3 LYS A 16 -9.242 -0.743 6.753 1.00 1.90 H new ATOM 243 N LEU A 17 -10.190 2.448 0.398 1.00 0.19 N ATOM 244 CA LEU A 17 -9.448 2.327 -0.847 1.00 0.21 C ATOM 245 C LEU A 17 -8.607 3.576 -1.092 1.00 0.21 C ATOM 246 O LEU A 17 -7.493 3.500 -1.610 1.00 0.26 O ATOM 247 CB LEU A 17 -10.424 2.106 -2.003 1.00 0.26 C ATOM 248 CG LEU A 17 -9.799 1.756 -3.349 1.00 0.32 C ATOM 249 CD1 LEU A 17 -9.008 0.464 -3.251 1.00 0.35 C ATOM 250 CD2 LEU A 17 -10.885 1.628 -4.399 1.00 0.41 C ATOM 0 H LEU A 17 -11.203 2.464 0.276 1.00 0.19 H new ATOM 0 HA LEU A 17 -8.774 1.473 -0.779 1.00 0.21 H new ATOM 0 HB2 LEU A 17 -11.110 1.306 -1.725 1.00 0.26 H new ATOM 0 HB3 LEU A 17 -11.021 3.010 -2.126 1.00 0.26 H new ATOM 0 HG LEU A 17 -9.115 2.554 -3.637 1.00 0.32 H new ATOM 0 HD11 LEU A 17 -8.570 0.231 -4.221 1.00 0.35 H new ATOM 0 HD12 LEU A 17 -8.214 0.578 -2.513 1.00 0.35 H new ATOM 0 HD13 LEU A 17 -9.671 -0.347 -2.948 1.00 0.35 H new ATOM 0 HD21 LEU A 17 -10.435 1.378 -5.360 1.00 0.41 H new ATOM 0 HD22 LEU A 17 -11.581 0.841 -4.109 1.00 0.41 H new ATOM 0 HD23 LEU A 17 -11.421 2.573 -4.485 1.00 0.41 H new ATOM 262 N ALA A 18 -9.149 4.721 -0.701 1.00 0.21 N ATOM 263 CA ALA A 18 -8.452 5.989 -0.840 1.00 0.26 C ATOM 264 C ALA A 18 -7.223 6.032 0.062 1.00 0.26 C ATOM 265 O ALA A 18 -6.138 6.440 -0.365 1.00 0.31 O ATOM 266 CB ALA A 18 -9.393 7.136 -0.516 1.00 0.32 C ATOM 0 H ALA A 18 -10.076 4.796 -0.282 1.00 0.21 H new ATOM 0 HA ALA A 18 -8.116 6.091 -1.872 1.00 0.26 H new ATOM 0 HB1 ALA A 18 -8.863 8.083 -0.622 1.00 0.32 H new ATOM 0 HB2 ALA A 18 -10.241 7.116 -1.201 1.00 0.32 H new ATOM 0 HB3 ALA A 18 -9.752 7.034 0.508 1.00 0.32 H new ATOM 272 N LYS A 19 -7.396 5.594 1.306 1.00 0.26 N ATOM 273 CA LYS A 19 -6.289 5.529 2.249 1.00 0.32 C ATOM 274 C LYS A 19 -5.301 4.451 1.817 1.00 0.29 C ATOM 275 O LYS A 19 -4.098 4.579 2.024 1.00 0.34 O ATOM 276 CB LYS A 19 -6.795 5.250 3.667 1.00 0.40 C ATOM 277 CG LYS A 19 -5.704 5.339 4.726 1.00 0.58 C ATOM 278 CD LYS A 19 -6.262 5.130 6.125 1.00 1.26 C ATOM 279 CE LYS A 19 -5.196 5.323 7.195 1.00 1.57 C ATOM 280 NZ LYS A 19 -4.100 4.324 7.086 1.00 2.18 N ATOM 0 H LYS A 19 -8.291 5.280 1.682 1.00 0.26 H new ATOM 0 HA LYS A 19 -5.783 6.494 2.255 1.00 0.32 H new ATOM 0 HB2 LYS A 19 -7.585 5.960 3.909 1.00 0.40 H new ATOM 0 HB3 LYS A 19 -7.240 4.256 3.697 1.00 0.40 H new ATOM 0 HG2 LYS A 19 -4.938 4.590 4.524 1.00 0.58 H new ATOM 0 HG3 LYS A 19 -5.220 6.314 4.669 1.00 0.58 H new ATOM 0 HD2 LYS A 19 -7.081 5.829 6.298 1.00 1.26 H new ATOM 0 HD3 LYS A 19 -6.678 4.126 6.204 1.00 1.26 H new ATOM 0 HE2 LYS A 19 -4.779 6.327 7.113 1.00 1.57 H new ATOM 0 HE3 LYS A 19 -5.656 5.249 8.180 1.00 1.57 H new ATOM 0 HZ1 LYS A 19 -3.452 4.430 7.893 1.00 2.18 H new ATOM 0 HZ2 LYS A 19 -4.503 3.365 7.089 1.00 2.18 H new ATOM 0 HZ3 LYS A 19 -3.577 4.477 6.200 1.00 2.18 H new HETATM 294 CA 4PH A 20 -4.998 2.335 0.647 1.00 0.25 C HETATM 295 CB 4PH A 20 -5.884 1.234 0.054 1.00 0.25 C HETATM 296 CG 4PH A 20 -5.121 0.124 -0.609 1.00 0.29 C HETATM 297 CD2 4PH A 20 -4.422 -0.799 0.146 1.00 1.22 C HETATM 298 CD1 4PH A 20 -5.097 0.015 -1.987 1.00 1.23 C HETATM 299 CE2 4PH A 20 -3.712 -1.813 -0.461 1.00 1.24 C HETATM 300 CE1 4PH A 20 -4.385 -0.997 -2.603 1.00 1.24 C HETATM 301 CZ 4PH A 20 -3.692 -1.905 -1.835 1.00 0.38 C HETATM 302 C 4PH A 20 -4.061 2.906 -0.418 1.00 0.25 C HETATM 303 C33 4PH A 20 -2.915 -2.876 -2.449 1.00 0.43 C HETATM 304 O 4PH A 20 -2.875 2.601 -0.438 1.00 0.28 O HETATM 305 N 4PH A 20 -5.825 3.393 1.208 1.00 0.24 N HETATM 0 H33B 4PH A 20 -1.869 -2.731 -2.178 1.00 0.43 H new HETATM 0 H33A 4PH A 20 -3.241 -3.863 -2.122 1.00 0.43 H new HETATM 0 HE2 4PH A 20 -3.169 -2.539 0.144 1.00 1.24 H new HETATM 0 HE1 4PH A 20 -4.372 -1.075 -3.690 1.00 1.24 H new HETATM 0 HD2 4PH A 20 -4.432 -0.724 1.233 1.00 1.22 H new HETATM 0 HD1 4PH A 20 -5.646 0.735 -2.594 1.00 1.23 H new HETATM 0 HB3 4PH A 20 -6.501 0.813 0.847 1.00 0.25 H new HETATM 0 HB2 4PH A 20 -6.561 1.680 -0.674 1.00 0.25 H new HETATM 0 HA 4PH A 20 -4.391 1.900 1.441 1.00 0.25 H new HETATM 0 H33 4PH A 20 -3.023 -2.798 -3.531 1.00 0.43 H new HETATM 0 H 4PH A 20 -6.842 3.323 1.165 1.00 0.24 H new ATOM 317 N GLN A 21 -4.597 3.757 -1.288 1.00 0.26 N ATOM 318 CA GLN A 21 -3.792 4.409 -2.319 1.00 0.30 C ATOM 319 C GLN A 21 -2.710 5.289 -1.693 1.00 0.31 C ATOM 320 O GLN A 21 -1.615 5.425 -2.242 1.00 0.34 O ATOM 321 CB GLN A 21 -4.685 5.237 -3.243 1.00 0.35 C ATOM 322 CG GLN A 21 -5.660 4.395 -4.051 1.00 0.40 C ATOM 323 CD GLN A 21 -4.968 3.552 -5.105 1.00 0.49 C ATOM 324 OE1 GLN A 21 -4.815 3.977 -6.249 1.00 0.63 O ATOM 325 NE2 GLN A 21 -4.538 2.356 -4.734 1.00 0.55 N ATOM 0 H GLN A 21 -5.585 4.012 -1.301 1.00 0.26 H new ATOM 0 HA GLN A 21 -3.299 3.635 -2.908 1.00 0.30 H new ATOM 0 HB2 GLN A 21 -5.245 5.957 -2.646 1.00 0.35 H new ATOM 0 HB3 GLN A 21 -4.057 5.809 -3.926 1.00 0.35 H new ATOM 0 HG2 GLN A 21 -6.216 3.743 -3.377 1.00 0.40 H new ATOM 0 HG3 GLN A 21 -6.386 5.049 -4.533 1.00 0.40 H new ATOM 0 HE21 GLN A 21 -4.683 2.037 -3.776 1.00 0.55 H new ATOM 0 HE22 GLN A 21 -4.062 1.754 -5.406 1.00 0.55 H new ATOM 334 N ALA A 22 -3.019 5.872 -0.541 1.00 0.33 N ATOM 335 CA ALA A 22 -2.053 6.676 0.198 1.00 0.38 C ATOM 336 C ALA A 22 -1.013 5.777 0.854 1.00 0.36 C ATOM 337 O ALA A 22 0.167 6.119 0.939 1.00 0.39 O ATOM 338 CB ALA A 22 -2.765 7.519 1.242 1.00 0.47 C ATOM 0 H ALA A 22 -3.935 5.803 -0.097 1.00 0.33 H new ATOM 0 HA ALA A 22 -1.543 7.343 -0.497 1.00 0.38 H new ATOM 0 HB1 ALA A 22 -2.034 8.116 1.788 1.00 0.47 H new ATOM 0 HB2 ALA A 22 -3.479 8.180 0.751 1.00 0.47 H new ATOM 0 HB3 ALA A 22 -3.294 6.867 1.937 1.00 0.47 H new ATOM 344 N ASP A 23 -1.468 4.621 1.312 1.00 0.35 N ATOM 345 CA ASP A 23 -0.593 3.621 1.912 1.00 0.39 C ATOM 346 C ASP A 23 0.389 3.077 0.878 1.00 0.33 C ATOM 347 O ASP A 23 1.566 2.862 1.174 1.00 0.37 O ATOM 348 CB ASP A 23 -1.422 2.480 2.512 1.00 0.47 C ATOM 349 CG ASP A 23 -0.564 1.379 3.091 1.00 0.52 C ATOM 350 OD1 ASP A 23 -0.128 1.513 4.255 1.00 0.66 O ATOM 351 OD2 ASP A 23 -0.347 0.362 2.403 1.00 0.59 O ATOM 0 H ASP A 23 -2.450 4.348 1.279 1.00 0.35 H new ATOM 0 HA ASP A 23 -0.023 4.096 2.711 1.00 0.39 H new ATOM 0 HB2 ASP A 23 -2.070 2.879 3.292 1.00 0.47 H new ATOM 0 HB3 ASP A 23 -2.070 2.063 1.741 1.00 0.47 H new ATOM 356 N LEU A 24 -0.094 2.875 -0.344 1.00 0.29 N ATOM 357 CA LEU A 24 0.760 2.444 -1.446 1.00 0.29 C ATOM 358 C LEU A 24 1.831 3.476 -1.740 1.00 0.27 C ATOM 359 O LEU A 24 2.937 3.129 -2.137 1.00 0.28 O ATOM 360 CB LEU A 24 -0.056 2.165 -2.713 1.00 0.34 C ATOM 361 CG LEU A 24 -0.616 0.745 -2.840 1.00 0.43 C ATOM 362 CD1 LEU A 24 0.492 -0.233 -3.193 1.00 0.84 C ATOM 363 CD2 LEU A 24 -1.293 0.316 -1.555 1.00 0.80 C ATOM 0 H LEU A 24 -1.074 3.003 -0.597 1.00 0.29 H new ATOM 0 HA LEU A 24 1.241 1.516 -1.136 1.00 0.29 H new ATOM 0 HB2 LEU A 24 -0.887 2.869 -2.750 1.00 0.34 H new ATOM 0 HB3 LEU A 24 0.572 2.367 -3.580 1.00 0.34 H new ATOM 0 HG LEU A 24 -1.357 0.745 -3.640 1.00 0.43 H new ATOM 0 HD11 LEU A 24 0.077 -1.237 -3.279 1.00 0.84 H new ATOM 0 HD12 LEU A 24 0.944 0.056 -4.142 1.00 0.84 H new ATOM 0 HD13 LEU A 24 1.251 -0.220 -2.411 1.00 0.84 H new ATOM 0 HD21 LEU A 24 -1.683 -0.695 -1.669 1.00 0.80 H new ATOM 0 HD22 LEU A 24 -0.571 0.337 -0.739 1.00 0.80 H new ATOM 0 HD23 LEU A 24 -2.113 0.998 -1.331 1.00 0.80 H new ATOM 375 N ALA A 25 1.503 4.741 -1.544 1.00 0.30 N ATOM 376 CA ALA A 25 2.474 5.806 -1.732 1.00 0.35 C ATOM 377 C ALA A 25 3.597 5.671 -0.712 1.00 0.34 C ATOM 378 O ALA A 25 4.771 5.850 -1.035 1.00 0.39 O ATOM 379 CB ALA A 25 1.800 7.163 -1.618 1.00 0.42 C ATOM 0 H ALA A 25 0.576 5.056 -1.256 1.00 0.30 H new ATOM 0 HA ALA A 25 2.902 5.724 -2.731 1.00 0.35 H new ATOM 0 HB1 ALA A 25 2.540 7.950 -1.761 1.00 0.42 H new ATOM 0 HB2 ALA A 25 1.026 7.250 -2.380 1.00 0.42 H new ATOM 0 HB3 ALA A 25 1.350 7.264 -0.631 1.00 0.42 H new ATOM 385 N LYS A 26 3.223 5.319 0.514 1.00 0.34 N ATOM 386 CA LYS A 26 4.188 5.080 1.575 1.00 0.38 C ATOM 387 C LYS A 26 5.077 3.896 1.211 1.00 0.30 C ATOM 388 O LYS A 26 6.306 3.972 1.297 1.00 0.32 O ATOM 389 CB LYS A 26 3.471 4.786 2.897 1.00 0.48 C ATOM 390 CG LYS A 26 2.553 5.898 3.374 1.00 0.64 C ATOM 391 CD LYS A 26 1.809 5.477 4.633 1.00 1.38 C ATOM 392 CE LYS A 26 0.778 6.510 5.054 1.00 1.84 C ATOM 393 NZ LYS A 26 1.397 7.823 5.365 1.00 2.44 N ATOM 0 H LYS A 26 2.251 5.193 0.796 1.00 0.34 H new ATOM 0 HA LYS A 26 4.799 5.975 1.693 1.00 0.38 H new ATOM 0 HB2 LYS A 26 2.887 3.873 2.784 1.00 0.48 H new ATOM 0 HB3 LYS A 26 4.218 4.593 3.667 1.00 0.48 H new ATOM 0 HG2 LYS A 26 3.136 6.797 3.573 1.00 0.64 H new ATOM 0 HG3 LYS A 26 1.839 6.148 2.590 1.00 0.64 H new ATOM 0 HD2 LYS A 26 1.315 4.521 4.460 1.00 1.38 H new ATOM 0 HD3 LYS A 26 2.523 5.325 5.443 1.00 1.38 H new ATOM 0 HE2 LYS A 26 0.045 6.635 4.257 1.00 1.84 H new ATOM 0 HE3 LYS A 26 0.239 6.148 5.929 1.00 1.84 H new ATOM 0 HZ1 LYS A 26 0.674 8.467 5.744 1.00 2.44 H new ATOM 0 HZ2 LYS A 26 2.150 7.693 6.071 1.00 2.44 H new ATOM 0 HZ3 LYS A 26 1.802 8.230 4.498 1.00 2.44 H new HETATM 407 CA 4PH A 27 5.134 1.581 0.438 1.00 0.24 C HETATM 408 CB 4PH A 27 4.123 0.463 0.144 1.00 0.29 C HETATM 409 CG 4PH A 27 4.725 -0.754 -0.507 1.00 0.31 C HETATM 410 CD2 4PH A 27 4.351 -1.113 -1.792 1.00 0.33 C HETATM 411 CD1 4PH A 27 5.660 -1.537 0.156 1.00 0.37 C HETATM 412 CE2 4PH A 27 4.898 -2.222 -2.404 1.00 0.40 C HETATM 413 CE1 4PH A 27 6.211 -2.648 -0.455 1.00 0.43 C HETATM 414 CZ 4PH A 27 5.827 -2.984 -1.735 1.00 0.44 C HETATM 415 C 4PH A 27 6.071 1.782 -0.749 1.00 0.18 C HETATM 416 C33 4PH A 27 6.390 -4.088 -2.357 1.00 0.52 C HETATM 417 O 4PH A 27 7.242 1.419 -0.682 1.00 0.20 O HETATM 418 N 4PH A 27 4.437 2.813 0.781 1.00 0.25 N HETATM 0 H33B 4PH A 27 5.605 -4.797 -2.619 1.00 0.52 H new HETATM 0 H33A 4PH A 27 6.909 -3.771 -3.261 1.00 0.52 H new HETATM 0 HE2 4PH A 27 4.595 -2.493 -3.415 1.00 0.40 H new HETATM 0 HE1 4PH A 27 6.946 -3.255 0.073 1.00 0.43 H new HETATM 0 HD2 4PH A 27 3.615 -0.512 -2.326 1.00 0.33 H new HETATM 0 HD1 4PH A 27 5.963 -1.273 1.169 1.00 0.37 H new HETATM 0 HB3 4PH A 27 3.646 0.164 1.078 1.00 0.29 H new HETATM 0 HB2 4PH A 27 3.339 0.857 -0.502 1.00 0.29 H new HETATM 0 HA 4PH A 27 5.743 1.290 1.294 1.00 0.24 H new HETATM 0 H33 4PH A 27 7.099 -4.565 -1.680 1.00 0.52 H new HETATM 0 H 4PH A 27 3.417 2.834 0.798 1.00 0.25 H new ATOM 430 N GLN A 28 5.559 2.373 -1.824 1.00 0.18 N ATOM 431 CA GLN A 28 6.342 2.554 -3.045 1.00 0.23 C ATOM 432 C GLN A 28 7.560 3.434 -2.788 1.00 0.23 C ATOM 433 O GLN A 28 8.648 3.165 -3.299 1.00 0.31 O ATOM 434 CB GLN A 28 5.479 3.155 -4.158 1.00 0.32 C ATOM 435 CG GLN A 28 4.376 2.222 -4.647 1.00 0.39 C ATOM 436 CD GLN A 28 3.432 2.895 -5.621 1.00 1.11 C ATOM 437 OE1 GLN A 28 2.402 3.536 -5.094 1.00 1.85 O flip ATOM 438 NE2 GLN A 28 3.629 2.846 -6.835 1.00 1.75 N flip ATOM 0 H GLN A 28 4.607 2.735 -1.876 1.00 0.18 H new ATOM 0 HA GLN A 28 6.690 1.572 -3.366 1.00 0.23 H new ATOM 0 HB2 GLN A 28 5.028 4.079 -3.797 1.00 0.32 H new ATOM 0 HB3 GLN A 28 6.119 3.420 -5.000 1.00 0.32 H new ATOM 0 HG2 GLN A 28 4.827 1.353 -5.126 1.00 0.39 H new ATOM 0 HG3 GLN A 28 3.809 1.856 -3.791 1.00 0.39 H new ATOM 0 HE21 GLN A 28 4.436 2.341 -7.201 1.00 1.75 H new ATOM 0 HE22 GLN A 28 2.985 3.311 -7.475 1.00 1.75 H new ATOM 447 N LYS A 29 7.372 4.468 -1.977 1.00 0.23 N ATOM 448 CA LYS A 29 8.453 5.380 -1.626 1.00 0.30 C ATOM 449 C LYS A 29 9.545 4.652 -0.848 1.00 0.25 C ATOM 450 O LYS A 29 10.736 4.802 -1.133 1.00 0.31 O ATOM 451 CB LYS A 29 7.913 6.545 -0.793 1.00 0.43 C ATOM 452 CG LYS A 29 8.983 7.523 -0.341 1.00 0.56 C ATOM 453 CD LYS A 29 8.400 8.643 0.507 1.00 1.39 C ATOM 454 CE LYS A 29 7.426 9.506 -0.282 1.00 1.98 C ATOM 455 NZ LYS A 29 8.081 10.187 -1.432 1.00 2.62 N ATOM 0 H LYS A 29 6.475 4.696 -1.548 1.00 0.23 H new ATOM 0 HA LYS A 29 8.883 5.768 -2.549 1.00 0.30 H new ATOM 0 HB2 LYS A 29 7.167 7.082 -1.378 1.00 0.43 H new ATOM 0 HB3 LYS A 29 7.404 6.147 0.085 1.00 0.43 H new ATOM 0 HG2 LYS A 29 9.743 6.991 0.231 1.00 0.56 H new ATOM 0 HG3 LYS A 29 9.480 7.948 -1.213 1.00 0.56 H new ATOM 0 HD2 LYS A 29 7.889 8.216 1.370 1.00 1.39 H new ATOM 0 HD3 LYS A 29 9.208 9.266 0.891 1.00 1.39 H new ATOM 0 HE2 LYS A 29 6.608 8.886 -0.648 1.00 1.98 H new ATOM 0 HE3 LYS A 29 6.988 10.254 0.379 1.00 1.98 H new ATOM 0 HZ1 LYS A 29 7.449 10.925 -1.804 1.00 2.62 H new ATOM 0 HZ2 LYS A 29 8.972 10.621 -1.117 1.00 2.62 H new ATOM 0 HZ3 LYS A 29 8.280 9.492 -2.180 1.00 2.62 H new ATOM 469 N ASP A 30 9.129 3.854 0.125 1.00 0.23 N ATOM 470 CA ASP A 30 10.073 3.138 0.976 1.00 0.30 C ATOM 471 C ASP A 30 10.724 1.988 0.213 1.00 0.30 C ATOM 472 O ASP A 30 11.898 1.683 0.416 1.00 0.38 O ATOM 473 CB ASP A 30 9.379 2.621 2.240 1.00 0.41 C ATOM 474 CG ASP A 30 10.338 1.926 3.183 1.00 0.55 C ATOM 475 OD1 ASP A 30 11.265 2.591 3.696 1.00 0.73 O ATOM 476 OD2 ASP A 30 10.156 0.721 3.435 1.00 0.67 O ATOM 0 H ASP A 30 8.148 3.685 0.346 1.00 0.23 H new ATOM 0 HA ASP A 30 10.855 3.835 1.276 1.00 0.30 H new ATOM 0 HB2 ASP A 30 8.905 3.455 2.758 1.00 0.41 H new ATOM 0 HB3 ASP A 30 8.586 1.929 1.958 1.00 0.41 H new ATOM 481 N LEU A 31 9.963 1.368 -0.682 1.00 0.26 N ATOM 482 CA LEU A 31 10.480 0.294 -1.523 1.00 0.35 C ATOM 483 C LEU A 31 11.562 0.850 -2.448 1.00 0.38 C ATOM 484 O LEU A 31 12.595 0.218 -2.667 1.00 0.47 O ATOM 485 CB LEU A 31 9.334 -0.330 -2.340 1.00 0.38 C ATOM 486 CG LEU A 31 9.527 -1.781 -2.806 1.00 0.55 C ATOM 487 CD1 LEU A 31 10.625 -1.896 -3.849 1.00 0.71 C ATOM 488 CD2 LEU A 31 9.827 -2.680 -1.622 1.00 1.09 C ATOM 0 H LEU A 31 8.981 1.592 -0.844 1.00 0.26 H new ATOM 0 HA LEU A 31 10.917 -0.484 -0.897 1.00 0.35 H new ATOM 0 HB2 LEU A 31 8.425 -0.284 -1.741 1.00 0.38 H new ATOM 0 HB3 LEU A 31 9.167 0.290 -3.221 1.00 0.38 H new ATOM 0 HG LEU A 31 8.596 -2.104 -3.271 1.00 0.55 H new ATOM 0 HD11 LEU A 31 10.731 -2.937 -4.153 1.00 0.71 H new ATOM 0 HD12 LEU A 31 10.367 -1.289 -4.717 1.00 0.71 H new ATOM 0 HD13 LEU A 31 11.566 -1.544 -3.427 1.00 0.71 H new ATOM 0 HD21 LEU A 31 9.961 -3.705 -1.968 1.00 1.09 H new ATOM 0 HD22 LEU A 31 10.738 -2.341 -1.129 1.00 1.09 H new ATOM 0 HD23 LEU A 31 8.997 -2.641 -0.916 1.00 1.09 H new ATOM 500 N ALA A 32 11.317 2.042 -2.975 1.00 0.38 N ATOM 501 CA ALA A 32 12.277 2.724 -3.831 1.00 0.47 C ATOM 502 C ALA A 32 13.555 3.046 -3.066 1.00 0.48 C ATOM 503 O ALA A 32 14.648 3.059 -3.631 1.00 0.59 O ATOM 504 CB ALA A 32 11.666 3.996 -4.387 1.00 0.54 C ATOM 0 H ALA A 32 10.452 2.561 -2.822 1.00 0.38 H new ATOM 0 HA ALA A 32 12.532 2.060 -4.657 1.00 0.47 H new ATOM 0 HB1 ALA A 32 12.392 4.499 -5.026 1.00 0.54 H new ATOM 0 HB2 ALA A 32 10.779 3.749 -4.970 1.00 0.54 H new ATOM 0 HB3 ALA A 32 11.388 4.655 -3.565 1.00 0.54 H new ATOM 510 N ASP A 33 13.404 3.314 -1.779 1.00 0.44 N ATOM 511 CA ASP A 33 14.542 3.609 -0.916 1.00 0.54 C ATOM 512 C ASP A 33 15.310 2.335 -0.566 1.00 0.58 C ATOM 513 O ASP A 33 16.542 2.319 -0.579 1.00 0.72 O ATOM 514 CB ASP A 33 14.070 4.316 0.361 1.00 0.61 C ATOM 515 CG ASP A 33 15.182 4.512 1.370 1.00 0.77 C ATOM 516 OD1 ASP A 33 16.014 5.423 1.167 1.00 0.92 O ATOM 517 OD2 ASP A 33 15.240 3.748 2.360 1.00 0.82 O ATOM 0 H ASP A 33 12.501 3.334 -1.305 1.00 0.44 H new ATOM 0 HA ASP A 33 15.217 4.272 -1.457 1.00 0.54 H new ATOM 0 HB2 ASP A 33 13.649 5.286 0.099 1.00 0.61 H new ATOM 0 HB3 ASP A 33 13.270 3.734 0.818 1.00 0.61 H new HETATM 522 CA 4PH A 34 15.181 -0.008 0.084 1.00 0.64 C HETATM 523 CB 4PH A 34 14.110 -0.972 0.607 1.00 0.63 C HETATM 524 CG 4PH A 34 14.648 -2.305 1.052 1.00 0.76 C HETATM 525 CD2 4PH A 34 15.454 -2.400 2.174 1.00 1.65 C HETATM 526 CD1 4PH A 34 14.346 -3.465 0.351 1.00 1.21 C HETATM 527 CE2 4PH A 34 15.949 -3.621 2.590 1.00 1.77 C HETATM 528 CE1 4PH A 34 14.838 -4.688 0.763 1.00 1.26 C HETATM 529 CZ 4PH A 34 15.638 -4.762 1.882 1.00 1.04 C HETATM 530 C 4PH A 34 15.902 -0.616 -1.117 1.00 0.74 C HETATM 531 C33 4PH A 34 16.131 -5.991 2.302 1.00 1.19 C HETATM 532 O 4PH A 34 17.111 -0.845 -1.080 1.00 1.40 O HETATM 533 N 4PH A 34 14.576 1.270 -0.268 1.00 0.53 N HETATM 0 H33B 4PH A 34 17.221 -5.966 2.299 1.00 1.19 H new HETATM 0 H33A 4PH A 34 15.776 -6.200 3.311 1.00 1.19 H new HETATM 0 HE2 4PH A 34 16.583 -3.682 3.475 1.00 1.77 H new HETATM 0 HE1 4PH A 34 14.594 -5.592 0.205 1.00 1.26 H new HETATM 0 HD2 4PH A 34 15.701 -1.500 2.736 1.00 1.65 H new HETATM 0 HD1 4PH A 34 13.713 -3.410 -0.535 1.00 1.21 H new HETATM 0 HB3 4PH A 34 13.592 -0.503 1.444 1.00 0.63 H new HETATM 0 HB2 4PH A 34 13.369 -1.134 -0.176 1.00 0.63 H new HETATM 0 HA 4PH A 34 15.916 0.164 0.871 1.00 0.64 H new HETATM 0 H33 4PH A 34 15.784 -6.772 1.626 1.00 1.19 H new HETATM 0 H 4PH A 34 13.573 1.409 -0.148 1.00 0.53 H new HETATM 545 N NH2 A 35 15.161 -0.865 -2.184 1.00 1.30 N TER 548 NH2 A 35