USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=6 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= -0.467 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.225 USER MOD Single : A 13 SER OG : rot -116:sc= 0.652 USER MOD Single : A 14 ASN : amide:sc= -1.71 K(o=-1.7,f=-2.3) USER MOD Single : A 16 LYS NZ :NH3+ -142:sc= 0 (180deg=-0.0518) USER MOD Single : A 24 THR OG1 : rot -50:sc= 0.575 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 11.251 -8.896 -1.417 1.00 0.00 N ATOM 26 CA PRO A 2 9.954 -8.487 -0.820 1.00 0.00 C ATOM 27 C PRO A 2 9.472 -7.169 -1.433 1.00 0.00 C ATOM 28 O PRO A 2 10.242 -6.434 -2.023 1.00 0.00 O ATOM 29 CB PRO A 2 10.279 -8.309 0.661 1.00 0.00 C ATOM 30 CG PRO A 2 11.744 -8.019 0.706 1.00 0.00 C ATOM 31 CD PRO A 2 12.368 -8.722 -0.471 1.00 0.00 C ATOM 0 HA PRO A 2 9.158 -9.211 -0.993 1.00 0.00 H new ATOM 0 HB2 PRO A 2 9.702 -7.493 1.096 1.00 0.00 H new ATOM 0 HB3 PRO A 2 10.037 -9.208 1.228 1.00 0.00 H new ATOM 0 HG2 PRO A 2 11.926 -6.946 0.655 1.00 0.00 H new ATOM 0 HG3 PRO A 2 12.179 -8.372 1.641 1.00 0.00 H new ATOM 0 HD2 PRO A 2 13.173 -8.131 -0.908 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.798 -9.681 -0.181 1.00 0.00 H new ATOM 39 N TYR A 3 8.206 -6.869 -1.296 1.00 0.00 N ATOM 40 CA TYR A 3 7.666 -5.603 -1.865 1.00 0.00 C ATOM 41 C TYR A 3 8.156 -4.407 -1.052 1.00 0.00 C ATOM 42 O TYR A 3 8.600 -4.551 0.069 1.00 0.00 O ATOM 43 CB TYR A 3 6.148 -5.736 -1.777 1.00 0.00 C ATOM 44 CG TYR A 3 5.511 -4.976 -2.914 1.00 0.00 C ATOM 45 CD1 TYR A 3 5.674 -5.423 -4.229 1.00 0.00 C ATOM 46 CD2 TYR A 3 4.758 -3.827 -2.653 1.00 0.00 C ATOM 47 CE1 TYR A 3 5.084 -4.718 -5.286 1.00 0.00 C ATOM 48 CE2 TYR A 3 4.168 -3.122 -3.708 1.00 0.00 C ATOM 49 CZ TYR A 3 4.330 -3.568 -5.026 1.00 0.00 C ATOM 50 OH TYR A 3 3.748 -2.874 -6.066 1.00 0.00 O ATOM 0 H TYR A 3 7.522 -7.451 -0.812 1.00 0.00 H new ATOM 0 HA TYR A 3 7.994 -5.440 -2.892 1.00 0.00 H new ATOM 0 HB2 TYR A 3 5.861 -6.787 -1.821 1.00 0.00 H new ATOM 0 HB3 TYR A 3 5.793 -5.349 -0.822 1.00 0.00 H new ATOM 0 HD1 TYR A 3 6.255 -6.311 -4.430 1.00 0.00 H new ATOM 0 HD2 TYR A 3 4.632 -3.484 -1.637 1.00 0.00 H new ATOM 0 HE1 TYR A 3 5.211 -5.062 -6.302 1.00 0.00 H new ATOM 0 HE2 TYR A 3 3.588 -2.234 -3.506 1.00 0.00 H new ATOM 0 HH TYR A 3 3.260 -2.102 -5.711 1.00 0.00 H new ATOM 60 N THR A 4 8.088 -3.229 -1.617 1.00 0.00 N ATOM 61 CA THR A 4 8.555 -2.007 -0.888 1.00 0.00 C ATOM 62 C THR A 4 8.235 -0.752 -1.721 1.00 0.00 C ATOM 63 O THR A 4 9.122 -0.126 -2.269 1.00 0.00 O ATOM 64 CB THR A 4 10.089 -2.151 -0.715 1.00 0.00 C ATOM 65 OG1 THR A 4 10.584 -3.248 -1.476 1.00 0.00 O ATOM 66 CG2 THR A 4 10.425 -2.367 0.761 1.00 0.00 C ATOM 0 H THR A 4 7.728 -3.058 -2.556 1.00 0.00 H new ATOM 0 HA THR A 4 8.060 -1.908 0.078 1.00 0.00 H new ATOM 0 HB THR A 4 10.561 -1.236 -1.072 1.00 0.00 H new ATOM 0 HG1 THR A 4 11.554 -3.320 -1.354 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.504 -2.468 0.878 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.075 -1.514 1.342 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.936 -3.274 1.117 1.00 0.00 H new ATOM 74 N ALA A 5 6.974 -0.386 -1.832 1.00 0.00 N ATOM 75 CA ALA A 5 6.597 0.830 -2.640 1.00 0.00 C ATOM 76 C ALA A 5 7.481 2.028 -2.275 1.00 0.00 C ATOM 77 O ALA A 5 7.926 2.158 -1.150 1.00 0.00 O ATOM 78 CB ALA A 5 5.139 1.144 -2.281 1.00 0.00 C ATOM 0 H ALA A 5 6.190 -0.875 -1.399 1.00 0.00 H new ATOM 0 HA ALA A 5 6.728 0.640 -3.705 1.00 0.00 H new ATOM 0 HB1 ALA A 5 4.808 2.020 -2.838 1.00 0.00 H new ATOM 0 HB2 ALA A 5 4.510 0.292 -2.537 1.00 0.00 H new ATOM 0 HB3 ALA A 5 5.062 1.343 -1.212 1.00 0.00 H new ATOM 84 N ARG A 6 7.731 2.902 -3.215 1.00 0.00 N ATOM 85 CA ARG A 6 8.578 4.091 -2.928 1.00 0.00 C ATOM 86 C ARG A 6 7.750 5.173 -2.225 1.00 0.00 C ATOM 87 O ARG A 6 7.678 6.301 -2.676 1.00 0.00 O ATOM 88 CB ARG A 6 9.060 4.584 -4.295 1.00 0.00 C ATOM 89 CG ARG A 6 9.889 3.490 -4.970 1.00 0.00 C ATOM 90 CD ARG A 6 10.576 4.063 -6.211 1.00 0.00 C ATOM 91 NE ARG A 6 9.677 3.693 -7.346 1.00 0.00 N ATOM 92 CZ ARG A 6 9.565 2.445 -7.758 1.00 0.00 C ATOM 93 NH1 ARG A 6 10.241 1.472 -7.192 1.00 0.00 N ATOM 94 NH2 ARG A 6 8.762 2.172 -8.749 1.00 0.00 N ATOM 0 H ARG A 6 7.382 2.841 -4.172 1.00 0.00 H new ATOM 0 HA ARG A 6 9.413 3.851 -2.269 1.00 0.00 H new ATOM 0 HB2 ARG A 6 8.207 4.846 -4.920 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.658 5.488 -4.177 1.00 0.00 H new ATOM 0 HG2 ARG A 6 10.634 3.103 -4.275 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.248 2.654 -5.249 1.00 0.00 H new ATOM 0 HD2 ARG A 6 10.694 5.144 -6.135 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.573 3.642 -6.342 1.00 0.00 H new ATOM 0 HE ARG A 6 9.138 4.422 -7.813 1.00 0.00 H new ATOM 0 HH11 ARG A 6 10.870 1.673 -6.415 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.137 0.515 -7.529 1.00 0.00 H new ATOM 0 HH21 ARG A 6 8.230 2.919 -9.195 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.666 1.211 -9.078 1.00 0.00 H new ATOM 108 N ILE A 7 7.122 4.836 -1.123 1.00 0.00 N ATOM 109 CA ILE A 7 6.297 5.840 -0.394 1.00 0.00 C ATOM 110 C ILE A 7 6.697 5.919 1.084 1.00 0.00 C ATOM 111 O ILE A 7 6.834 6.997 1.633 1.00 0.00 O ATOM 112 CB ILE A 7 4.837 5.382 -0.560 1.00 0.00 C ATOM 113 CG1 ILE A 7 3.905 6.337 0.241 1.00 0.00 C ATOM 114 CG2 ILE A 7 4.665 3.909 -0.129 1.00 0.00 C ATOM 115 CD1 ILE A 7 3.776 5.931 1.726 1.00 0.00 C ATOM 0 H ILE A 7 7.148 3.908 -0.700 1.00 0.00 H new ATOM 0 HA ILE A 7 6.443 6.843 -0.794 1.00 0.00 H new ATOM 0 HB ILE A 7 4.559 5.432 -1.613 1.00 0.00 H new ATOM 0 HG12 ILE A 7 4.292 7.354 0.178 1.00 0.00 H new ATOM 0 HG13 ILE A 7 2.916 6.343 -0.218 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.624 3.612 -0.257 1.00 0.00 H new ATOM 0 HG22 ILE A 7 5.302 3.273 -0.744 1.00 0.00 H new ATOM 0 HG23 ILE A 7 4.947 3.801 0.918 1.00 0.00 H new ATOM 0 HD11 ILE A 7 3.115 6.630 2.238 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.362 4.925 1.793 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.760 5.951 2.195 1.00 0.00 H new ATOM 127 N LYS A 8 6.857 4.798 1.738 1.00 0.00 N ATOM 128 CA LYS A 8 7.215 4.828 3.189 1.00 0.00 C ATOM 129 C LYS A 8 8.153 3.669 3.583 1.00 0.00 C ATOM 130 O LYS A 8 8.533 3.554 4.734 1.00 0.00 O ATOM 131 CB LYS A 8 5.859 4.698 3.894 1.00 0.00 C ATOM 132 CG LYS A 8 6.047 4.587 5.413 1.00 0.00 C ATOM 133 CD LYS A 8 5.934 3.121 5.840 1.00 0.00 C ATOM 134 CE LYS A 8 6.664 2.918 7.169 1.00 0.00 C ATOM 135 NZ LYS A 8 5.600 2.995 8.208 1.00 0.00 N ATOM 0 H LYS A 8 6.756 3.867 1.333 1.00 0.00 H new ATOM 0 HA LYS A 8 7.759 5.733 3.459 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.238 5.563 3.661 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.333 3.819 3.522 1.00 0.00 H new ATOM 0 HG2 LYS A 8 7.020 4.985 5.699 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.294 5.185 5.927 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.886 2.841 5.943 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.363 2.474 5.075 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.174 1.955 7.196 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.423 3.685 7.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.023 2.865 9.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.137 3.925 8.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.895 2.249 8.039 1.00 0.00 H new ATOM 149 N GLY A 9 8.513 2.807 2.664 1.00 0.00 N ATOM 150 CA GLY A 9 9.401 1.668 3.023 1.00 0.00 C ATOM 151 C GLY A 9 8.623 0.693 3.910 1.00 0.00 C ATOM 152 O GLY A 9 9.204 -0.087 4.641 1.00 0.00 O ATOM 0 H GLY A 9 8.229 2.846 1.685 1.00 0.00 H new ATOM 0 HA2 GLY A 9 9.749 1.163 2.122 1.00 0.00 H new ATOM 0 HA3 GLY A 9 10.286 2.030 3.547 1.00 0.00 H new ATOM 156 N ARG A 10 7.308 0.725 3.847 1.00 0.00 N ATOM 157 CA ARG A 10 6.492 -0.205 4.682 1.00 0.00 C ATOM 158 C ARG A 10 6.865 -1.659 4.338 1.00 0.00 C ATOM 159 O ARG A 10 6.748 -2.548 5.157 1.00 0.00 O ATOM 160 CB ARG A 10 5.013 0.119 4.321 1.00 0.00 C ATOM 161 CG ARG A 10 4.089 -1.078 4.609 1.00 0.00 C ATOM 162 CD ARG A 10 2.775 -0.589 5.232 1.00 0.00 C ATOM 163 NE ARG A 10 2.536 -1.495 6.397 1.00 0.00 N ATOM 164 CZ ARG A 10 3.271 -1.417 7.490 1.00 0.00 C ATOM 165 NH1 ARG A 10 4.243 -0.541 7.605 1.00 0.00 N ATOM 166 NH2 ARG A 10 3.025 -2.230 8.481 1.00 0.00 N ATOM 0 H ARG A 10 6.771 1.356 3.252 1.00 0.00 H new ATOM 0 HA ARG A 10 6.662 -0.086 5.752 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.679 0.985 4.893 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.945 0.388 3.267 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.884 -1.620 3.686 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.584 -1.776 5.285 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.852 0.451 5.550 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.955 -0.643 4.516 1.00 0.00 H new ATOM 0 HE ARG A 10 1.789 -2.188 6.346 1.00 0.00 H new ATOM 0 HH11 ARG A 10 4.445 0.100 6.838 1.00 0.00 H new ATOM 0 HH12 ARG A 10 4.796 -0.502 8.461 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.273 -2.914 8.404 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.585 -2.181 9.332 1.00 0.00 H new ATOM 180 N THR A 11 7.285 -1.887 3.108 1.00 0.00 N ATOM 181 CA THR A 11 7.665 -3.258 2.601 1.00 0.00 C ATOM 182 C THR A 11 6.417 -4.041 2.145 1.00 0.00 C ATOM 183 O THR A 11 6.505 -4.915 1.311 1.00 0.00 O ATOM 184 CB THR A 11 8.488 -3.975 3.712 1.00 0.00 C ATOM 185 OG1 THR A 11 9.628 -4.584 3.122 1.00 0.00 O ATOM 186 CG2 THR A 11 7.661 -5.049 4.427 1.00 0.00 C ATOM 0 H THR A 11 7.384 -1.151 2.408 1.00 0.00 H new ATOM 0 HA THR A 11 8.293 -3.187 1.713 1.00 0.00 H new ATOM 0 HB THR A 11 8.784 -3.229 4.450 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.153 -5.036 3.815 1.00 0.00 H new ATOM 0 HG21 THR A 11 8.270 -5.526 5.195 1.00 0.00 H new ATOM 0 HG22 THR A 11 6.789 -4.588 4.890 1.00 0.00 H new ATOM 0 HG23 THR A 11 7.335 -5.798 3.705 1.00 0.00 H new ATOM 194 N PHE A 12 5.264 -3.688 2.652 1.00 0.00 N ATOM 195 CA PHE A 12 3.987 -4.339 2.241 1.00 0.00 C ATOM 196 C PHE A 12 4.035 -5.863 2.366 1.00 0.00 C ATOM 197 O PHE A 12 4.772 -6.538 1.674 1.00 0.00 O ATOM 198 CB PHE A 12 3.815 -3.913 0.796 1.00 0.00 C ATOM 199 CG PHE A 12 3.575 -2.432 0.757 1.00 0.00 C ATOM 200 CD1 PHE A 12 4.639 -1.540 0.951 1.00 0.00 C ATOM 201 CD2 PHE A 12 2.292 -1.951 0.531 1.00 0.00 C ATOM 202 CE1 PHE A 12 4.410 -0.162 0.909 1.00 0.00 C ATOM 203 CE2 PHE A 12 2.064 -0.578 0.492 1.00 0.00 C ATOM 204 CZ PHE A 12 3.126 0.315 0.677 1.00 0.00 C ATOM 0 H PHE A 12 5.154 -2.955 3.353 1.00 0.00 H new ATOM 0 HA PHE A 12 3.156 -4.040 2.880 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.704 -4.167 0.219 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.978 -4.444 0.343 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.635 -1.917 1.133 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.473 -2.640 0.386 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.227 0.529 1.056 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.067 -0.202 0.319 1.00 0.00 H new ATOM 0 HZ PHE A 12 2.946 1.379 0.639 1.00 0.00 H new ATOM 214 N SER A 13 3.215 -6.417 3.225 1.00 0.00 N ATOM 215 CA SER A 13 3.179 -7.909 3.381 1.00 0.00 C ATOM 216 C SER A 13 2.915 -8.559 2.016 1.00 0.00 C ATOM 217 O SER A 13 3.361 -9.653 1.736 1.00 0.00 O ATOM 218 CB SER A 13 2.022 -8.187 4.341 1.00 0.00 C ATOM 219 OG SER A 13 0.800 -7.799 3.729 1.00 0.00 O ATOM 0 H SER A 13 2.569 -5.904 3.825 1.00 0.00 H new ATOM 0 HA SER A 13 4.118 -8.313 3.760 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.993 -9.246 4.597 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.166 -7.638 5.271 1.00 0.00 H new ATOM 0 HG SER A 13 0.397 -7.065 4.239 1.00 0.00 H new ATOM 225 N ASN A 14 2.202 -7.863 1.167 1.00 0.00 N ATOM 226 CA ASN A 14 1.903 -8.387 -0.194 1.00 0.00 C ATOM 227 C ASN A 14 1.432 -7.237 -1.083 1.00 0.00 C ATOM 228 O ASN A 14 0.981 -6.218 -0.591 1.00 0.00 O ATOM 229 CB ASN A 14 0.787 -9.409 0.000 1.00 0.00 C ATOM 230 CG ASN A 14 1.391 -10.797 0.219 1.00 0.00 C ATOM 231 OD1 ASN A 14 1.420 -11.292 1.327 1.00 0.00 O ATOM 232 ND2 ASN A 14 1.881 -11.447 -0.801 1.00 0.00 N ATOM 0 H ASN A 14 1.811 -6.942 1.365 1.00 0.00 H new ATOM 0 HA ASN A 14 2.773 -8.838 -0.671 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.171 -9.131 0.855 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.135 -9.419 -0.873 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.289 -12.372 -0.668 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.856 -11.030 -1.731 1.00 0.00 H new ATOM 239 N GLU A 15 1.530 -7.380 -2.384 1.00 0.00 N ATOM 240 CA GLU A 15 1.081 -6.277 -3.292 1.00 0.00 C ATOM 241 C GLU A 15 -0.381 -5.919 -3.017 1.00 0.00 C ATOM 242 O GLU A 15 -0.817 -4.811 -3.261 1.00 0.00 O ATOM 243 CB GLU A 15 1.254 -6.809 -4.713 1.00 0.00 C ATOM 244 CG GLU A 15 1.234 -5.635 -5.698 1.00 0.00 C ATOM 245 CD GLU A 15 2.210 -5.912 -6.842 1.00 0.00 C ATOM 246 OE1 GLU A 15 3.268 -6.457 -6.574 1.00 0.00 O ATOM 247 OE2 GLU A 15 1.883 -5.574 -7.968 1.00 0.00 O ATOM 0 H GLU A 15 1.899 -8.207 -2.853 1.00 0.00 H new ATOM 0 HA GLU A 15 1.661 -5.367 -3.138 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.194 -7.354 -4.798 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.455 -7.512 -4.950 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.227 -5.493 -6.091 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.509 -4.713 -5.186 1.00 0.00 H new ATOM 254 N LYS A 16 -1.129 -6.848 -2.488 1.00 0.00 N ATOM 255 CA LYS A 16 -2.556 -6.573 -2.163 1.00 0.00 C ATOM 256 C LYS A 16 -2.624 -5.489 -1.083 1.00 0.00 C ATOM 257 O LYS A 16 -3.548 -4.701 -1.031 1.00 0.00 O ATOM 258 CB LYS A 16 -3.118 -7.896 -1.637 1.00 0.00 C ATOM 259 CG LYS A 16 -3.244 -8.894 -2.792 1.00 0.00 C ATOM 260 CD LYS A 16 -4.684 -8.904 -3.308 1.00 0.00 C ATOM 261 CE LYS A 16 -5.004 -10.278 -3.900 1.00 0.00 C ATOM 262 NZ LYS A 16 -5.371 -11.125 -2.730 1.00 0.00 N ATOM 0 H LYS A 16 -0.810 -7.791 -2.266 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.123 -6.219 -3.024 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.464 -8.299 -0.864 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.092 -7.732 -1.177 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.561 -8.622 -3.597 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.961 -9.892 -2.456 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.374 -8.676 -2.496 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.816 -8.130 -4.065 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.823 -10.218 -4.617 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.145 -10.689 -4.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.995 -12.085 -2.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.968 -10.714 -1.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.407 -11.168 -2.644 1.00 0.00 H new ATOM 276 N GLU A 17 -1.634 -5.448 -0.225 1.00 0.00 N ATOM 277 CA GLU A 17 -1.604 -4.418 0.858 1.00 0.00 C ATOM 278 C GLU A 17 -1.594 -3.011 0.254 1.00 0.00 C ATOM 279 O GLU A 17 -1.955 -2.050 0.910 1.00 0.00 O ATOM 280 CB GLU A 17 -0.297 -4.676 1.615 1.00 0.00 C ATOM 281 CG GLU A 17 -0.381 -4.059 3.013 1.00 0.00 C ATOM 282 CD GLU A 17 -1.417 -4.818 3.845 1.00 0.00 C ATOM 283 OE1 GLU A 17 -2.578 -4.451 3.790 1.00 0.00 O ATOM 284 OE2 GLU A 17 -1.029 -5.753 4.527 1.00 0.00 O ATOM 0 H GLU A 17 -0.840 -6.089 -0.229 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.477 -4.482 1.508 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.114 -5.748 1.690 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.542 -4.247 1.068 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.593 -4.101 3.500 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.656 -3.007 2.942 1.00 0.00 H new ATOM 291 N LEU A 18 -1.185 -2.876 -0.987 1.00 0.00 N ATOM 292 CA LEU A 18 -1.156 -1.523 -1.622 1.00 0.00 C ATOM 293 C LEU A 18 -2.563 -0.924 -1.636 1.00 0.00 C ATOM 294 O LEU A 18 -2.728 0.268 -1.519 1.00 0.00 O ATOM 295 CB LEU A 18 -0.651 -1.735 -3.056 1.00 0.00 C ATOM 296 CG LEU A 18 0.334 -0.618 -3.453 1.00 0.00 C ATOM 297 CD1 LEU A 18 -0.293 0.765 -3.219 1.00 0.00 C ATOM 298 CD2 LEU A 18 1.617 -0.742 -2.625 1.00 0.00 C ATOM 0 H LEU A 18 -0.872 -3.642 -1.583 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.512 -0.835 -1.075 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.161 -2.705 -3.135 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.494 -1.747 -3.747 1.00 0.00 H new ATOM 0 HG LEU A 18 0.568 -0.723 -4.512 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.418 1.540 -3.505 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.197 0.861 -3.821 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.546 0.876 -2.165 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.311 0.049 -2.909 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.377 -0.652 -1.566 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.078 -1.712 -2.811 1.00 0.00 H new ATOM 310 N ARG A 19 -3.572 -1.748 -1.773 1.00 0.00 N ATOM 311 CA ARG A 19 -4.971 -1.230 -1.785 1.00 0.00 C ATOM 312 C ARG A 19 -5.292 -0.578 -0.436 1.00 0.00 C ATOM 313 O ARG A 19 -5.648 0.583 -0.368 1.00 0.00 O ATOM 314 CB ARG A 19 -5.847 -2.457 -2.019 1.00 0.00 C ATOM 315 CG ARG A 19 -5.803 -2.814 -3.502 1.00 0.00 C ATOM 316 CD ARG A 19 -4.578 -3.680 -3.788 1.00 0.00 C ATOM 317 NE ARG A 19 -4.815 -4.263 -5.146 1.00 0.00 N ATOM 318 CZ ARG A 19 -3.823 -4.751 -5.866 1.00 0.00 C ATOM 319 NH1 ARG A 19 -2.588 -4.760 -5.419 1.00 0.00 N ATOM 320 NH2 ARG A 19 -4.076 -5.240 -7.049 1.00 0.00 N ATOM 0 H ARG A 19 -3.485 -2.759 -1.877 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.132 -0.472 -2.552 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.493 -3.294 -1.418 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -6.872 -2.254 -1.709 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -6.711 -3.347 -3.784 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.766 -1.906 -4.103 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.664 -3.087 -3.769 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.466 -4.463 -3.038 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.763 -4.283 -5.522 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.377 -4.384 -4.495 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.839 -5.143 -5.996 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.031 -5.242 -7.406 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.318 -5.620 -7.616 1.00 0.00 H new ATOM 334 N ASP A 20 -5.148 -1.316 0.638 1.00 0.00 N ATOM 335 CA ASP A 20 -5.421 -0.739 1.993 1.00 0.00 C ATOM 336 C ASP A 20 -4.430 0.379 2.264 1.00 0.00 C ATOM 337 O ASP A 20 -4.767 1.390 2.854 1.00 0.00 O ATOM 338 CB ASP A 20 -5.220 -1.895 2.973 1.00 0.00 C ATOM 339 CG ASP A 20 -6.462 -2.788 2.973 1.00 0.00 C ATOM 340 OD1 ASP A 20 -7.555 -2.248 2.911 1.00 0.00 O ATOM 341 OD2 ASP A 20 -6.300 -3.994 3.035 1.00 0.00 O ATOM 0 H ASP A 20 -4.853 -2.293 0.636 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.423 -0.319 2.081 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.342 -2.476 2.691 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.038 -1.508 3.976 1.00 0.00 H new ATOM 346 N PHE A 21 -3.220 0.216 1.812 1.00 0.00 N ATOM 347 CA PHE A 21 -2.208 1.284 2.011 1.00 0.00 C ATOM 348 C PHE A 21 -2.613 2.502 1.185 1.00 0.00 C ATOM 349 O PHE A 21 -2.442 3.625 1.601 1.00 0.00 O ATOM 350 CB PHE A 21 -0.895 0.717 1.492 1.00 0.00 C ATOM 351 CG PHE A 21 0.225 1.576 2.013 1.00 0.00 C ATOM 352 CD1 PHE A 21 0.596 1.491 3.360 1.00 0.00 C ATOM 353 CD2 PHE A 21 0.872 2.477 1.162 1.00 0.00 C ATOM 354 CE1 PHE A 21 1.619 2.301 3.860 1.00 0.00 C ATOM 355 CE2 PHE A 21 1.896 3.293 1.669 1.00 0.00 C ATOM 356 CZ PHE A 21 2.268 3.203 3.015 1.00 0.00 C ATOM 0 H PHE A 21 -2.889 -0.610 1.314 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.122 1.586 3.055 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.769 -0.314 1.822 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.890 0.705 0.402 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.090 0.797 4.015 1.00 0.00 H new ATOM 0 HD2 PHE A 21 0.586 2.545 0.123 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.907 2.229 4.898 1.00 0.00 H new ATOM 0 HE2 PHE A 21 2.398 3.993 1.018 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.057 3.831 3.400 1.00 0.00 H new ATOM 366 N LEU A 22 -3.157 2.265 0.007 1.00 0.00 N ATOM 367 CA LEU A 22 -3.591 3.381 -0.905 1.00 0.00 C ATOM 368 C LEU A 22 -4.353 4.454 -0.125 1.00 0.00 C ATOM 369 O LEU A 22 -4.242 5.632 -0.405 1.00 0.00 O ATOM 370 CB LEU A 22 -4.491 2.718 -1.956 1.00 0.00 C ATOM 371 CG LEU A 22 -4.079 3.168 -3.367 1.00 0.00 C ATOM 372 CD1 LEU A 22 -2.614 2.787 -3.656 1.00 0.00 C ATOM 373 CD2 LEU A 22 -4.991 2.479 -4.387 1.00 0.00 C ATOM 0 H LEU A 22 -3.321 1.330 -0.366 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.741 3.885 -1.365 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.418 1.633 -1.876 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -5.533 2.981 -1.772 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.175 4.252 -3.438 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.344 3.115 -4.660 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.962 3.271 -2.929 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.498 1.706 -3.584 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.710 2.789 -5.394 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.885 1.398 -4.297 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.027 2.759 -4.197 1.00 0.00 H new ATOM 385 N GLU A 23 -5.084 4.049 0.880 1.00 0.00 N ATOM 386 CA GLU A 23 -5.808 5.044 1.717 1.00 0.00 C ATOM 387 C GLU A 23 -4.761 5.822 2.509 1.00 0.00 C ATOM 388 O GLU A 23 -4.741 7.038 2.517 1.00 0.00 O ATOM 389 CB GLU A 23 -6.709 4.228 2.641 1.00 0.00 C ATOM 390 CG GLU A 23 -8.167 4.359 2.190 1.00 0.00 C ATOM 391 CD GLU A 23 -9.091 4.240 3.402 1.00 0.00 C ATOM 392 OE1 GLU A 23 -9.133 5.175 4.185 1.00 0.00 O ATOM 393 OE2 GLU A 23 -9.743 3.217 3.527 1.00 0.00 O ATOM 0 H GLU A 23 -5.209 3.075 1.155 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.404 5.753 1.142 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.407 3.181 2.627 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -6.603 4.577 3.668 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -8.321 5.318 1.696 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -8.404 3.583 1.462 1.00 0.00 H new ATOM 400 N THR A 24 -3.860 5.109 3.134 1.00 0.00 N ATOM 401 CA THR A 24 -2.756 5.782 3.892 1.00 0.00 C ATOM 402 C THR A 24 -1.486 5.754 3.031 1.00 0.00 C ATOM 403 O THR A 24 -0.417 5.384 3.475 1.00 0.00 O ATOM 404 CB THR A 24 -2.578 4.964 5.179 1.00 0.00 C ATOM 405 OG1 THR A 24 -1.522 5.520 5.948 1.00 0.00 O ATOM 406 CG2 THR A 24 -2.252 3.504 4.841 1.00 0.00 C ATOM 0 H THR A 24 -3.839 4.089 3.154 1.00 0.00 H new ATOM 0 HA THR A 24 -2.972 6.824 4.130 1.00 0.00 H new ATOM 0 HB THR A 24 -3.506 4.994 5.750 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.735 5.648 5.379 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.128 2.936 5.763 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.066 3.075 4.257 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.329 3.462 4.262 1.00 0.00 H new ATOM 414 N PHE A 25 -1.628 6.109 1.782 1.00 0.00 N ATOM 415 CA PHE A 25 -0.475 6.080 0.824 1.00 0.00 C ATOM 416 C PHE A 25 -0.253 7.457 0.176 1.00 0.00 C ATOM 417 O PHE A 25 0.809 7.738 -0.347 1.00 0.00 O ATOM 418 CB PHE A 25 -0.938 5.030 -0.193 1.00 0.00 C ATOM 419 CG PHE A 25 -0.135 5.032 -1.474 1.00 0.00 C ATOM 420 CD1 PHE A 25 1.255 4.919 -1.445 1.00 0.00 C ATOM 421 CD2 PHE A 25 -0.806 5.102 -2.695 1.00 0.00 C ATOM 422 CE1 PHE A 25 1.983 4.879 -2.643 1.00 0.00 C ATOM 423 CE2 PHE A 25 -0.090 5.066 -3.893 1.00 0.00 C ATOM 424 CZ PHE A 25 1.308 4.954 -3.870 1.00 0.00 C ATOM 0 H PHE A 25 -2.508 6.424 1.375 1.00 0.00 H new ATOM 0 HA PHE A 25 0.484 5.842 1.285 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -0.876 4.042 0.263 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -1.987 5.205 -0.431 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.772 4.862 -0.498 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -1.883 5.184 -2.714 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.059 4.791 -2.621 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -0.612 5.124 -4.837 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.864 4.926 -4.796 1.00 0.00 H new