USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 203 hydrogens (0 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 Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= -1.44 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -1.1 X(o=-1.1,f=-1.1) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -54:sc= 0.551 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 10.595 -8.318 -0.466 1.00 0.00 N ATOM 26 CA PRO A 2 9.118 -8.171 -0.418 1.00 0.00 C ATOM 27 C PRO A 2 8.688 -6.900 -1.155 1.00 0.00 C ATOM 28 O PRO A 2 9.498 -6.039 -1.444 1.00 0.00 O ATOM 29 CB PRO A 2 8.811 -8.068 1.074 1.00 0.00 C ATOM 30 CG PRO A 2 10.072 -7.559 1.692 1.00 0.00 C ATOM 31 CD PRO A 2 11.209 -8.079 0.853 1.00 0.00 C ATOM 0 HA PRO A 2 8.589 -8.995 -0.896 1.00 0.00 H new ATOM 0 HB2 PRO A 2 7.978 -7.390 1.260 1.00 0.00 H new ATOM 0 HB3 PRO A 2 8.532 -9.037 1.488 1.00 0.00 H new ATOM 0 HG2 PRO A 2 10.077 -6.469 1.718 1.00 0.00 H new ATOM 0 HG3 PRO A 2 10.163 -7.902 2.722 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.022 -7.356 0.790 1.00 0.00 H new ATOM 0 HD3 PRO A 2 11.628 -8.995 1.271 1.00 0.00 H new ATOM 39 N TYR A 3 7.420 -6.776 -1.460 1.00 0.00 N ATOM 40 CA TYR A 3 6.928 -5.563 -2.180 1.00 0.00 C ATOM 41 C TYR A 3 7.300 -4.293 -1.406 1.00 0.00 C ATOM 42 O TYR A 3 7.139 -4.227 -0.205 1.00 0.00 O ATOM 43 CB TYR A 3 5.408 -5.747 -2.247 1.00 0.00 C ATOM 44 CG TYR A 3 4.781 -4.713 -3.147 1.00 0.00 C ATOM 45 CD1 TYR A 3 5.324 -4.436 -4.409 1.00 0.00 C ATOM 46 CD2 TYR A 3 3.641 -4.039 -2.714 1.00 0.00 C ATOM 47 CE1 TYR A 3 4.720 -3.478 -5.233 1.00 0.00 C ATOM 48 CE2 TYR A 3 3.038 -3.085 -3.533 1.00 0.00 C ATOM 49 CZ TYR A 3 3.576 -2.802 -4.795 1.00 0.00 C ATOM 50 OH TYR A 3 2.979 -1.857 -5.604 1.00 0.00 O ATOM 0 H TYR A 3 6.702 -7.466 -1.240 1.00 0.00 H new ATOM 0 HA TYR A 3 7.369 -5.454 -3.171 1.00 0.00 H new ATOM 0 HB2 TYR A 3 5.174 -6.746 -2.616 1.00 0.00 H new ATOM 0 HB3 TYR A 3 4.984 -5.669 -1.246 1.00 0.00 H new ATOM 0 HD1 TYR A 3 6.206 -4.960 -4.745 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.223 -4.256 -1.742 1.00 0.00 H new ATOM 0 HE1 TYR A 3 5.137 -3.261 -6.205 1.00 0.00 H new ATOM 0 HE2 TYR A 3 2.155 -2.564 -3.194 1.00 0.00 H new ATOM 0 HH TYR A 3 2.195 -1.484 -5.148 1.00 0.00 H new ATOM 60 N THR A 4 7.812 -3.292 -2.080 1.00 0.00 N ATOM 61 CA THR A 4 8.207 -2.035 -1.368 1.00 0.00 C ATOM 62 C THR A 4 7.684 -0.800 -2.108 1.00 0.00 C ATOM 63 O THR A 4 8.423 -0.116 -2.793 1.00 0.00 O ATOM 64 CB THR A 4 9.753 -2.016 -1.336 1.00 0.00 C ATOM 65 OG1 THR A 4 10.287 -3.028 -2.183 1.00 0.00 O ATOM 66 CG2 THR A 4 10.233 -2.248 0.094 1.00 0.00 C ATOM 0 H THR A 4 7.973 -3.290 -3.087 1.00 0.00 H new ATOM 0 HA THR A 4 7.784 -2.013 -0.363 1.00 0.00 H new ATOM 0 HB THR A 4 10.097 -1.045 -1.693 1.00 0.00 H new ATOM 0 HG1 THR A 4 11.266 -2.999 -2.150 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.323 -2.235 0.119 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.846 -1.460 0.740 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.874 -3.215 0.446 1.00 0.00 H new ATOM 74 N ALA A 5 6.419 -0.499 -1.964 1.00 0.00 N ATOM 75 CA ALA A 5 5.845 0.703 -2.644 1.00 0.00 C ATOM 76 C ALA A 5 6.591 1.964 -2.193 1.00 0.00 C ATOM 77 O ALA A 5 7.044 2.046 -1.067 1.00 0.00 O ATOM 78 CB ALA A 5 4.386 0.771 -2.182 1.00 0.00 C ATOM 0 H ALA A 5 5.756 -1.035 -1.403 1.00 0.00 H new ATOM 0 HA ALA A 5 5.930 0.638 -3.729 1.00 0.00 H new ATOM 0 HB1 ALA A 5 3.899 1.631 -2.641 1.00 0.00 H new ATOM 0 HB2 ALA A 5 3.868 -0.141 -2.478 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.352 0.872 -1.097 1.00 0.00 H new ATOM 84 N ARG A 6 6.712 2.946 -3.053 1.00 0.00 N ATOM 85 CA ARG A 6 7.411 4.203 -2.660 1.00 0.00 C ATOM 86 C ARG A 6 6.516 4.985 -1.694 1.00 0.00 C ATOM 87 O ARG A 6 6.004 6.039 -2.015 1.00 0.00 O ATOM 88 CB ARG A 6 7.619 4.977 -3.964 1.00 0.00 C ATOM 89 CG ARG A 6 8.787 4.363 -4.735 1.00 0.00 C ATOM 90 CD ARG A 6 9.502 5.455 -5.535 1.00 0.00 C ATOM 91 NE ARG A 6 8.909 5.393 -6.902 1.00 0.00 N ATOM 92 CZ ARG A 6 9.085 6.368 -7.772 1.00 0.00 C ATOM 93 NH1 ARG A 6 9.752 7.457 -7.460 1.00 0.00 N ATOM 94 NH2 ARG A 6 8.577 6.253 -8.970 1.00 0.00 N ATOM 0 H ARG A 6 6.356 2.929 -4.009 1.00 0.00 H new ATOM 0 HA ARG A 6 8.362 4.024 -2.158 1.00 0.00 H new ATOM 0 HB2 ARG A 6 6.712 4.945 -4.568 1.00 0.00 H new ATOM 0 HB3 ARG A 6 7.822 6.026 -3.749 1.00 0.00 H new ATOM 0 HG2 ARG A 6 9.484 3.889 -4.044 1.00 0.00 H new ATOM 0 HG3 ARG A 6 8.424 3.584 -5.406 1.00 0.00 H new ATOM 0 HD2 ARG A 6 9.350 6.436 -5.084 1.00 0.00 H new ATOM 0 HD3 ARG A 6 10.578 5.281 -5.564 1.00 0.00 H new ATOM 0 HE ARG A 6 8.356 4.579 -7.170 1.00 0.00 H new ATOM 0 HH11 ARG A 6 10.148 7.563 -6.526 1.00 0.00 H new ATOM 0 HH12 ARG A 6 9.874 8.196 -8.152 1.00 0.00 H new ATOM 0 HH21 ARG A 6 8.051 5.416 -9.223 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.706 7.000 -9.652 1.00 0.00 H new ATOM 108 N ILE A 7 6.293 4.436 -0.530 1.00 0.00 N ATOM 109 CA ILE A 7 5.392 5.086 0.465 1.00 0.00 C ATOM 110 C ILE A 7 6.141 5.469 1.741 1.00 0.00 C ATOM 111 O ILE A 7 6.251 6.632 2.083 1.00 0.00 O ATOM 112 CB ILE A 7 4.351 4.013 0.812 1.00 0.00 C ATOM 113 CG1 ILE A 7 3.755 3.406 -0.464 1.00 0.00 C ATOM 114 CG2 ILE A 7 3.252 4.628 1.678 1.00 0.00 C ATOM 115 CD1 ILE A 7 2.772 2.317 -0.095 1.00 0.00 C ATOM 0 H ILE A 7 6.702 3.554 -0.223 1.00 0.00 H new ATOM 0 HA ILE A 7 4.962 6.001 0.058 1.00 0.00 H new ATOM 0 HB ILE A 7 4.838 3.213 1.369 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.255 4.179 -1.048 1.00 0.00 H new ATOM 0 HG13 ILE A 7 4.548 2.997 -1.090 1.00 0.00 H new ATOM 0 HG21 ILE A 7 2.513 3.865 1.924 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.689 5.020 2.597 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.769 5.438 1.132 1.00 0.00 H new ATOM 0 HD11 ILE A 7 2.349 1.886 -1.002 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.286 1.540 0.471 1.00 0.00 H new ATOM 0 HD13 ILE A 7 1.972 2.740 0.513 1.00 0.00 H new ATOM 127 N LYS A 8 6.608 4.490 2.472 1.00 0.00 N ATOM 128 CA LYS A 8 7.294 4.772 3.760 1.00 0.00 C ATOM 129 C LYS A 8 8.444 3.790 4.019 1.00 0.00 C ATOM 130 O LYS A 8 9.003 3.768 5.101 1.00 0.00 O ATOM 131 CB LYS A 8 6.184 4.557 4.792 1.00 0.00 C ATOM 132 CG LYS A 8 6.662 5.001 6.181 1.00 0.00 C ATOM 133 CD LYS A 8 6.992 3.773 7.042 1.00 0.00 C ATOM 134 CE LYS A 8 6.381 3.936 8.436 1.00 0.00 C ATOM 135 NZ LYS A 8 6.336 2.557 9.000 1.00 0.00 N ATOM 0 H LYS A 8 6.541 3.502 2.227 1.00 0.00 H new ATOM 0 HA LYS A 8 7.742 5.766 3.784 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.297 5.122 4.506 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.898 3.505 4.816 1.00 0.00 H new ATOM 0 HG2 LYS A 8 7.543 5.635 6.085 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.890 5.598 6.666 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.604 2.871 6.569 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.072 3.653 7.121 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.985 4.597 9.057 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.384 4.373 8.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.928 2.586 9.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.748 1.952 8.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.300 2.169 9.046 1.00 0.00 H new ATOM 149 N GLY A 9 8.785 2.957 3.063 1.00 0.00 N ATOM 150 CA GLY A 9 9.868 1.963 3.303 1.00 0.00 C ATOM 151 C GLY A 9 9.344 0.925 4.298 1.00 0.00 C ATOM 152 O GLY A 9 10.098 0.308 5.027 1.00 0.00 O ATOM 0 H GLY A 9 8.361 2.926 2.136 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.159 1.483 2.369 1.00 0.00 H new ATOM 0 HA3 GLY A 9 10.757 2.455 3.698 1.00 0.00 H new ATOM 156 N ARG A 10 8.045 0.739 4.331 1.00 0.00 N ATOM 157 CA ARG A 10 7.441 -0.242 5.267 1.00 0.00 C ATOM 158 C ARG A 10 7.518 -1.649 4.673 1.00 0.00 C ATOM 159 O ARG A 10 7.417 -2.631 5.384 1.00 0.00 O ATOM 160 CB ARG A 10 5.973 0.225 5.431 1.00 0.00 C ATOM 161 CG ARG A 10 5.100 -0.911 5.984 1.00 0.00 C ATOM 162 CD ARG A 10 3.746 -0.353 6.428 1.00 0.00 C ATOM 163 NE ARG A 10 3.910 -0.050 7.883 1.00 0.00 N ATOM 164 CZ ARG A 10 3.940 -1.010 8.787 1.00 0.00 C ATOM 165 NH1 ARG A 10 3.835 -2.275 8.449 1.00 0.00 N ATOM 166 NH2 ARG A 10 4.079 -0.697 10.046 1.00 0.00 N ATOM 0 H ARG A 10 7.377 1.234 3.740 1.00 0.00 H new ATOM 0 HA ARG A 10 7.956 -0.286 6.227 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.932 1.082 6.103 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.582 0.556 4.469 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.956 -1.676 5.221 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.600 -1.390 6.826 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.485 0.543 5.865 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.948 -1.077 6.263 1.00 0.00 H new ATOM 0 HE ARG A 10 4.001 0.921 8.183 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.727 -2.534 7.468 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.861 -2.999 9.167 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.163 0.281 10.322 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.104 -1.431 10.754 1.00 0.00 H new ATOM 180 N THR A 11 7.669 -1.760 3.373 1.00 0.00 N ATOM 181 CA THR A 11 7.713 -3.104 2.724 1.00 0.00 C ATOM 182 C THR A 11 6.346 -3.777 2.930 1.00 0.00 C ATOM 183 O THR A 11 5.674 -3.537 3.918 1.00 0.00 O ATOM 184 CB THR A 11 8.893 -3.874 3.391 1.00 0.00 C ATOM 185 OG1 THR A 11 9.907 -4.108 2.429 1.00 0.00 O ATOM 186 CG2 THR A 11 8.428 -5.218 3.955 1.00 0.00 C ATOM 0 H THR A 11 7.764 -0.971 2.733 1.00 0.00 H new ATOM 0 HA THR A 11 7.887 -3.070 1.649 1.00 0.00 H new ATOM 0 HB THR A 11 9.276 -3.264 4.209 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.650 -4.591 2.848 1.00 0.00 H new ATOM 0 HG21 THR A 11 9.273 -5.732 4.414 1.00 0.00 H new ATOM 0 HG22 THR A 11 7.655 -5.050 4.705 1.00 0.00 H new ATOM 0 HG23 THR A 11 8.025 -5.831 3.149 1.00 0.00 H new ATOM 194 N PHE A 12 5.926 -4.600 2.009 1.00 0.00 N ATOM 195 CA PHE A 12 4.600 -5.256 2.157 1.00 0.00 C ATOM 196 C PHE A 12 4.625 -6.685 1.623 1.00 0.00 C ATOM 197 O PHE A 12 5.130 -6.954 0.550 1.00 0.00 O ATOM 198 CB PHE A 12 3.653 -4.372 1.349 1.00 0.00 C ATOM 199 CG PHE A 12 3.225 -3.221 2.221 1.00 0.00 C ATOM 200 CD1 PHE A 12 4.028 -2.073 2.329 1.00 0.00 C ATOM 201 CD2 PHE A 12 2.023 -3.304 2.919 1.00 0.00 C ATOM 202 CE1 PHE A 12 3.620 -1.008 3.149 1.00 0.00 C ATOM 203 CE2 PHE A 12 1.612 -2.249 3.737 1.00 0.00 C ATOM 204 CZ PHE A 12 2.410 -1.102 3.854 1.00 0.00 C ATOM 0 H PHE A 12 6.442 -4.845 1.164 1.00 0.00 H new ATOM 0 HA PHE A 12 4.293 -5.345 3.199 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.149 -4.004 0.451 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.785 -4.944 1.022 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.957 -2.010 1.782 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.407 -4.186 2.828 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.233 -0.123 3.236 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.680 -2.317 4.279 1.00 0.00 H new ATOM 0 HZ PHE A 12 2.092 -0.288 4.489 1.00 0.00 H new ATOM 214 N SER A 13 4.076 -7.601 2.377 1.00 0.00 N ATOM 215 CA SER A 13 4.053 -9.026 1.937 1.00 0.00 C ATOM 216 C SER A 13 3.176 -9.177 0.694 1.00 0.00 C ATOM 217 O SER A 13 3.366 -10.085 -0.094 1.00 0.00 O ATOM 218 CB SER A 13 3.458 -9.806 3.110 1.00 0.00 C ATOM 219 OG SER A 13 4.290 -9.645 4.251 1.00 0.00 O ATOM 0 H SER A 13 3.641 -7.422 3.282 1.00 0.00 H new ATOM 0 HA SER A 13 5.047 -9.390 1.676 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.451 -9.448 3.326 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.373 -10.862 2.854 1.00 0.00 H new ATOM 0 HG SER A 13 3.911 -10.142 5.005 1.00 0.00 H new ATOM 225 N ASN A 14 2.216 -8.299 0.510 1.00 0.00 N ATOM 226 CA ASN A 14 1.338 -8.411 -0.688 1.00 0.00 C ATOM 227 C ASN A 14 0.835 -7.044 -1.152 1.00 0.00 C ATOM 228 O ASN A 14 0.596 -6.153 -0.359 1.00 0.00 O ATOM 229 CB ASN A 14 0.171 -9.292 -0.248 1.00 0.00 C ATOM 230 CG ASN A 14 0.608 -10.759 -0.249 1.00 0.00 C ATOM 231 OD1 ASN A 14 0.770 -11.356 -1.295 1.00 0.00 O ATOM 232 ND2 ASN A 14 0.808 -11.370 0.886 1.00 0.00 N ATOM 0 H ASN A 14 2.008 -7.519 1.134 1.00 0.00 H new ATOM 0 HA ASN A 14 1.879 -8.832 -1.535 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.162 -9.002 0.749 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.676 -9.154 -0.920 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.100 -12.347 0.895 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.673 -10.870 1.765 1.00 0.00 H new ATOM 239 N GLU A 15 0.665 -6.888 -2.442 1.00 0.00 N ATOM 240 CA GLU A 15 0.163 -5.593 -2.987 1.00 0.00 C ATOM 241 C GLU A 15 -1.264 -5.346 -2.509 1.00 0.00 C ATOM 242 O GLU A 15 -1.704 -4.219 -2.391 1.00 0.00 O ATOM 243 CB GLU A 15 0.206 -5.741 -4.510 1.00 0.00 C ATOM 244 CG GLU A 15 -0.213 -4.422 -5.162 1.00 0.00 C ATOM 245 CD GLU A 15 -0.094 -4.541 -6.682 1.00 0.00 C ATOM 246 OE1 GLU A 15 0.998 -4.340 -7.188 1.00 0.00 O ATOM 247 OE2 GLU A 15 -1.096 -4.831 -7.315 1.00 0.00 O ATOM 0 H GLU A 15 0.854 -7.606 -3.142 1.00 0.00 H new ATOM 0 HA GLU A 15 0.765 -4.747 -2.654 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.211 -6.015 -4.831 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.460 -6.544 -4.827 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.239 -4.178 -4.885 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.417 -3.609 -4.800 1.00 0.00 H new ATOM 254 N LYS A 16 -1.983 -6.397 -2.211 1.00 0.00 N ATOM 255 CA LYS A 16 -3.381 -6.243 -1.712 1.00 0.00 C ATOM 256 C LYS A 16 -3.354 -5.434 -0.416 1.00 0.00 C ATOM 257 O LYS A 16 -4.240 -4.651 -0.135 1.00 0.00 O ATOM 258 CB LYS A 16 -3.885 -7.665 -1.454 1.00 0.00 C ATOM 259 CG LYS A 16 -4.130 -8.381 -2.788 1.00 0.00 C ATOM 260 CD LYS A 16 -5.630 -8.402 -3.095 1.00 0.00 C ATOM 261 CE LYS A 16 -6.303 -9.507 -2.277 1.00 0.00 C ATOM 262 NZ LYS A 16 -7.593 -8.917 -1.823 1.00 0.00 N ATOM 0 H LYS A 16 -1.659 -7.361 -2.293 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.028 -5.723 -2.418 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.154 -8.218 -0.863 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.807 -7.634 -0.873 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.592 -7.873 -3.589 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.744 -9.399 -2.741 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.075 -7.436 -2.856 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.792 -8.573 -4.159 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.468 -10.400 -2.880 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.685 -9.804 -1.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.113 -9.616 -1.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.405 -8.072 -1.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.163 -8.650 -2.651 1.00 0.00 H new ATOM 276 N GLU A 17 -2.308 -5.602 0.354 1.00 0.00 N ATOM 277 CA GLU A 17 -2.168 -4.832 1.615 1.00 0.00 C ATOM 278 C GLU A 17 -1.674 -3.440 1.265 1.00 0.00 C ATOM 279 O GLU A 17 -2.129 -2.445 1.800 1.00 0.00 O ATOM 280 CB GLU A 17 -1.090 -5.567 2.420 1.00 0.00 C ATOM 281 CG GLU A 17 -1.728 -6.284 3.610 1.00 0.00 C ATOM 282 CD GLU A 17 -2.673 -7.377 3.109 1.00 0.00 C ATOM 283 OE1 GLU A 17 -2.182 -8.416 2.700 1.00 0.00 O ATOM 284 OE2 GLU A 17 -3.872 -7.156 3.142 1.00 0.00 O ATOM 0 H GLU A 17 -1.542 -6.246 0.156 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.102 -4.751 2.170 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.576 -6.287 1.783 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.339 -4.859 2.771 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.954 -6.721 4.241 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.276 -5.570 4.225 1.00 0.00 H new ATOM 291 N LEU A 18 -0.725 -3.380 0.372 1.00 0.00 N ATOM 292 CA LEU A 18 -0.162 -2.069 -0.027 1.00 0.00 C ATOM 293 C LEU A 18 -1.228 -1.223 -0.697 1.00 0.00 C ATOM 294 O LEU A 18 -1.293 -0.033 -0.486 1.00 0.00 O ATOM 295 CB LEU A 18 0.995 -2.386 -0.988 1.00 0.00 C ATOM 296 CG LEU A 18 1.920 -1.165 -1.148 1.00 0.00 C ATOM 297 CD1 LEU A 18 1.202 -0.078 -1.956 1.00 0.00 C ATOM 298 CD2 LEU A 18 2.312 -0.616 0.228 1.00 0.00 C ATOM 0 H LEU A 18 -0.317 -4.188 -0.098 1.00 0.00 H new ATOM 0 HA LEU A 18 0.193 -1.496 0.830 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.566 -3.234 -0.610 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.597 -2.677 -1.960 1.00 0.00 H new ATOM 0 HG LEU A 18 2.824 -1.470 -1.676 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.858 0.785 -2.068 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.943 -0.468 -2.941 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.293 0.222 -1.435 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.966 0.247 0.103 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.415 -0.316 0.769 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.835 -1.388 0.792 1.00 0.00 H new ATOM 310 N ARG A 19 -2.087 -1.823 -1.480 1.00 0.00 N ATOM 311 CA ARG A 19 -3.185 -1.040 -2.137 1.00 0.00 C ATOM 312 C ARG A 19 -3.950 -0.275 -1.054 1.00 0.00 C ATOM 313 O ARG A 19 -4.228 0.904 -1.171 1.00 0.00 O ATOM 314 CB ARG A 19 -4.081 -2.098 -2.774 1.00 0.00 C ATOM 315 CG ARG A 19 -3.819 -2.166 -4.279 1.00 0.00 C ATOM 316 CD ARG A 19 -4.994 -1.529 -5.011 1.00 0.00 C ATOM 317 NE ARG A 19 -4.425 -0.988 -6.283 1.00 0.00 N ATOM 318 CZ ARG A 19 -5.049 -0.053 -6.975 1.00 0.00 C ATOM 319 NH1 ARG A 19 -6.197 0.446 -6.577 1.00 0.00 N ATOM 320 NH2 ARG A 19 -4.512 0.385 -8.081 1.00 0.00 N ATOM 0 H ARG A 19 -2.079 -2.820 -1.695 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.827 -0.318 -2.871 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.891 -3.070 -2.319 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.128 -1.859 -2.589 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.894 -1.645 -4.525 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.695 -3.202 -4.594 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.776 -2.262 -5.211 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.445 -0.736 -4.414 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.534 -1.350 -6.624 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -6.627 0.112 -5.715 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.659 1.168 -7.130 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -3.621 0.005 -8.401 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.983 1.107 -8.626 1.00 0.00 H new ATOM 334 N ASP A 20 -4.248 -0.957 0.018 1.00 0.00 N ATOM 335 CA ASP A 20 -4.953 -0.312 1.163 1.00 0.00 C ATOM 336 C ASP A 20 -4.014 0.711 1.809 1.00 0.00 C ATOM 337 O ASP A 20 -4.418 1.808 2.146 1.00 0.00 O ATOM 338 CB ASP A 20 -5.270 -1.457 2.136 1.00 0.00 C ATOM 339 CG ASP A 20 -5.975 -0.902 3.376 1.00 0.00 C ATOM 340 OD1 ASP A 20 -5.344 -0.155 4.106 1.00 0.00 O ATOM 341 OD2 ASP A 20 -7.132 -1.232 3.573 1.00 0.00 O ATOM 0 H ASP A 20 -4.031 -1.945 0.151 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.860 0.214 0.866 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.903 -2.197 1.647 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.350 -1.965 2.426 1.00 0.00 H new ATOM 346 N PHE A 21 -2.755 0.367 1.963 1.00 0.00 N ATOM 347 CA PHE A 21 -1.782 1.331 2.563 1.00 0.00 C ATOM 348 C PHE A 21 -1.667 2.549 1.643 1.00 0.00 C ATOM 349 O PHE A 21 -1.579 3.678 2.083 1.00 0.00 O ATOM 350 CB PHE A 21 -0.446 0.578 2.650 1.00 0.00 C ATOM 351 CG PHE A 21 0.479 1.327 3.585 1.00 0.00 C ATOM 352 CD1 PHE A 21 0.066 1.624 4.890 1.00 0.00 C ATOM 353 CD2 PHE A 21 1.747 1.730 3.145 1.00 0.00 C ATOM 354 CE1 PHE A 21 0.919 2.319 5.754 1.00 0.00 C ATOM 355 CE2 PHE A 21 2.599 2.427 4.010 1.00 0.00 C ATOM 356 CZ PHE A 21 2.185 2.721 5.314 1.00 0.00 C ATOM 0 H PHE A 21 -2.363 -0.537 1.699 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.088 1.684 3.548 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.608 -0.437 3.013 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.005 0.494 1.661 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.912 1.316 5.230 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.067 1.503 2.139 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.600 2.545 6.761 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.576 2.738 3.671 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.843 3.258 5.981 1.00 0.00 H new ATOM 366 N LEU A 22 -1.698 2.312 0.360 1.00 0.00 N ATOM 367 CA LEU A 22 -1.627 3.425 -0.638 1.00 0.00 C ATOM 368 C LEU A 22 -2.797 4.389 -0.402 1.00 0.00 C ATOM 369 O LEU A 22 -2.700 5.574 -0.656 1.00 0.00 O ATOM 370 CB LEU A 22 -1.774 2.728 -2.005 1.00 0.00 C ATOM 371 CG LEU A 22 -0.678 3.165 -2.991 1.00 0.00 C ATOM 372 CD1 LEU A 22 0.727 2.973 -2.382 1.00 0.00 C ATOM 373 CD2 LEU A 22 -0.812 2.304 -4.256 1.00 0.00 C ATOM 0 H LEU A 22 -1.771 1.380 -0.048 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.705 4.003 -0.571 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.730 1.647 -1.868 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.753 2.956 -2.426 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.799 4.223 -3.223 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.482 3.290 -3.101 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.816 3.572 -1.475 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.877 1.921 -2.138 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.045 2.592 -4.975 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.688 1.253 -3.995 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.798 2.455 -4.696 1.00 0.00 H new ATOM 385 N GLU A 23 -3.903 3.875 0.084 1.00 0.00 N ATOM 386 CA GLU A 23 -5.088 4.745 0.342 1.00 0.00 C ATOM 387 C GLU A 23 -4.778 5.721 1.472 1.00 0.00 C ATOM 388 O GLU A 23 -5.237 6.848 1.472 1.00 0.00 O ATOM 389 CB GLU A 23 -6.219 3.797 0.731 1.00 0.00 C ATOM 390 CG GLU A 23 -7.563 4.418 0.347 1.00 0.00 C ATOM 391 CD GLU A 23 -7.964 3.939 -1.050 1.00 0.00 C ATOM 392 OE1 GLU A 23 -7.120 3.973 -1.932 1.00 0.00 O ATOM 393 OE2 GLU A 23 -9.108 3.548 -1.216 1.00 0.00 O ATOM 0 H GLU A 23 -4.033 2.889 0.312 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.359 5.342 -0.529 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.093 2.838 0.228 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -6.190 3.601 1.803 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -8.326 4.137 1.073 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.492 5.506 0.364 1.00 0.00 H new ATOM 400 N THR A 24 -3.962 5.313 2.410 1.00 0.00 N ATOM 401 CA THR A 24 -3.570 6.234 3.515 1.00 0.00 C ATOM 402 C THR A 24 -2.211 6.825 3.150 1.00 0.00 C ATOM 403 O THR A 24 -1.291 6.869 3.944 1.00 0.00 O ATOM 404 CB THR A 24 -3.493 5.374 4.784 1.00 0.00 C ATOM 405 OG1 THR A 24 -3.085 6.187 5.876 1.00 0.00 O ATOM 406 CG2 THR A 24 -2.489 4.233 4.598 1.00 0.00 C ATOM 0 H THR A 24 -3.551 4.381 2.457 1.00 0.00 H new ATOM 0 HA THR A 24 -4.272 7.053 3.674 1.00 0.00 H new ATOM 0 HB THR A 24 -4.476 4.947 4.982 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.246 6.640 5.651 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.447 3.633 5.507 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.802 3.605 3.764 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.502 4.647 4.391 1.00 0.00 H new ATOM 414 N PHE A 25 -2.093 7.249 1.923 1.00 0.00 N ATOM 415 CA PHE A 25 -0.822 7.816 1.418 1.00 0.00 C ATOM 416 C PHE A 25 -1.140 8.815 0.299 1.00 0.00 C ATOM 417 O PHE A 25 -0.634 9.920 0.271 1.00 0.00 O ATOM 418 CB PHE A 25 -0.052 6.571 0.912 1.00 0.00 C ATOM 419 CG PHE A 25 1.098 6.912 -0.031 1.00 0.00 C ATOM 420 CD1 PHE A 25 1.688 8.188 -0.053 1.00 0.00 C ATOM 421 CD2 PHE A 25 1.556 5.923 -0.904 1.00 0.00 C ATOM 422 CE1 PHE A 25 2.724 8.467 -0.953 1.00 0.00 C ATOM 423 CE2 PHE A 25 2.595 6.203 -1.799 1.00 0.00 C ATOM 424 CZ PHE A 25 3.176 7.473 -1.827 1.00 0.00 C ATOM 0 H PHE A 25 -2.846 7.223 1.236 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.237 8.367 2.154 1.00 0.00 H new ATOM 0 HB2 PHE A 25 0.341 6.023 1.768 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -0.747 5.906 0.400 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.342 8.954 0.625 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.108 4.941 -0.889 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.174 9.449 -0.972 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.949 5.434 -2.470 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.974 7.687 -2.523 1.00 0.00 H new