USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 316 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 15 THR OG1 : rot 180:sc= 0.00554 USER MOD Single : A 17 MET CE :methyl 150:sc= -0.0807 (180deg=-1.25) USER MOD Single : C 15 THR OG1 : rot 20:sc= 0.402 USER MOD Single : C 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : C 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 16.156 -5.562 5.530 1.00 0.00 N ATOM 11 CA LEU A 2 14.922 -5.567 4.747 1.00 0.00 C ATOM 12 C LEU A 2 14.185 -4.250 4.944 1.00 0.00 C ATOM 13 O LEU A 2 13.684 -3.659 3.989 1.00 0.00 O ATOM 14 CB LEU A 2 14.009 -6.740 5.183 1.00 0.00 C ATOM 15 CG LEU A 2 12.623 -6.622 4.478 1.00 0.00 C ATOM 16 CD1 LEU A 2 12.808 -6.640 2.944 1.00 0.00 C ATOM 17 CD2 LEU A 2 11.742 -7.803 4.894 1.00 0.00 C ATOM 0 HA LEU A 2 15.177 -5.691 3.694 1.00 0.00 H new ATOM 0 HB2 LEU A 2 14.477 -7.691 4.928 1.00 0.00 H new ATOM 0 HB3 LEU A 2 13.879 -6.729 6.265 1.00 0.00 H new ATOM 0 HG LEU A 2 12.150 -5.685 4.772 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.835 -6.557 2.459 1.00 0.00 H new ATOM 0 HD12 LEU A 2 13.436 -5.801 2.643 1.00 0.00 H new ATOM 0 HD13 LEU A 2 13.284 -7.574 2.646 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.772 -7.724 4.403 1.00 0.00 H new ATOM 0 HD22 LEU A 2 12.222 -8.736 4.600 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.604 -7.791 5.975 1.00 0.00 H new ATOM 29 N PHE A 3 14.126 -3.787 6.192 1.00 0.00 N ATOM 30 CA PHE A 3 13.450 -2.532 6.492 1.00 0.00 C ATOM 31 C PHE A 3 14.191 -1.362 5.849 1.00 0.00 C ATOM 32 O PHE A 3 13.571 -0.476 5.258 1.00 0.00 O ATOM 33 CB PHE A 3 13.364 -2.321 8.009 1.00 0.00 C ATOM 34 CG PHE A 3 12.629 -3.481 8.643 1.00 0.00 C ATOM 35 CD1 PHE A 3 11.234 -3.546 8.575 1.00 0.00 C ATOM 36 CD2 PHE A 3 13.347 -4.492 9.302 1.00 0.00 C ATOM 37 CE1 PHE A 3 10.553 -4.620 9.162 1.00 0.00 C ATOM 38 CE2 PHE A 3 12.666 -5.563 9.889 1.00 0.00 C ATOM 39 CZ PHE A 3 11.269 -5.629 9.819 1.00 0.00 C ATOM 0 H PHE A 3 14.533 -4.257 7.000 1.00 0.00 H new ATOM 0 HA PHE A 3 12.441 -2.580 6.083 1.00 0.00 H new ATOM 0 HB2 PHE A 3 14.365 -2.237 8.432 1.00 0.00 H new ATOM 0 HB3 PHE A 3 12.847 -1.387 8.227 1.00 0.00 H new ATOM 0 HD1 PHE A 3 10.681 -2.768 8.070 1.00 0.00 H new ATOM 0 HD2 PHE A 3 14.425 -4.442 9.355 1.00 0.00 H new ATOM 0 HE1 PHE A 3 9.476 -4.670 9.108 1.00 0.00 H new ATOM 0 HE2 PHE A 3 13.218 -6.340 10.397 1.00 0.00 H new ATOM 0 HZ PHE A 3 10.744 -6.457 10.271 1.00 0.00 H new ATOM 49 N GLY A 4 15.512 -1.359 5.962 1.00 0.00 N ATOM 50 CA GLY A 4 16.307 -0.286 5.379 1.00 0.00 C ATOM 51 C GLY A 4 16.069 -0.196 3.874 1.00 0.00 C ATOM 52 O GLY A 4 16.032 0.895 3.304 1.00 0.00 O ATOM 0 H GLY A 4 16.051 -2.077 6.445 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.049 0.662 5.851 1.00 0.00 H new ATOM 0 HA3 GLY A 4 17.365 -0.462 5.575 1.00 0.00 H new ATOM 56 N ALA A 5 15.911 -1.357 3.237 1.00 0.00 N ATOM 57 CA ALA A 5 15.681 -1.411 1.793 1.00 0.00 C ATOM 58 C ALA A 5 14.343 -0.746 1.424 1.00 0.00 C ATOM 59 O ALA A 5 14.254 -0.022 0.433 1.00 0.00 O ATOM 60 CB ALA A 5 15.676 -2.883 1.324 1.00 0.00 C ATOM 0 H ALA A 5 15.938 -2.268 3.695 1.00 0.00 H new ATOM 0 HA ALA A 5 16.484 -0.868 1.295 1.00 0.00 H new ATOM 0 HB1 ALA A 5 15.505 -2.922 0.248 1.00 0.00 H new ATOM 0 HB2 ALA A 5 16.637 -3.342 1.555 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.882 -3.426 1.838 1.00 0.00 H new ATOM 66 N ILE A 6 13.312 -1.006 2.227 1.00 0.00 N ATOM 67 CA ILE A 6 11.994 -0.432 1.967 1.00 0.00 C ATOM 68 C ILE A 6 12.025 1.087 2.169 1.00 0.00 C ATOM 69 O ILE A 6 11.489 1.850 1.355 1.00 0.00 O ATOM 70 CB ILE A 6 10.954 -1.059 2.912 1.00 0.00 C ATOM 71 CG1 ILE A 6 10.862 -2.578 2.627 1.00 0.00 C ATOM 72 CG2 ILE A 6 9.551 -0.396 2.674 1.00 0.00 C ATOM 73 CD1 ILE A 6 9.978 -3.259 3.691 1.00 0.00 C ATOM 0 H ILE A 6 13.363 -1.603 3.053 1.00 0.00 H new ATOM 0 HA ILE A 6 11.718 -0.645 0.934 1.00 0.00 H new ATOM 0 HB ILE A 6 11.256 -0.894 3.946 1.00 0.00 H new ATOM 0 HG12 ILE A 6 10.445 -2.746 1.634 1.00 0.00 H new ATOM 0 HG13 ILE A 6 11.859 -3.019 2.633 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.818 -0.844 3.346 1.00 0.00 H new ATOM 0 HG22 ILE A 6 9.616 0.674 2.870 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.243 -0.558 1.641 1.00 0.00 H new ATOM 0 HD11 ILE A 6 9.918 -4.328 3.484 1.00 0.00 H new ATOM 0 HD12 ILE A 6 10.413 -3.104 4.678 1.00 0.00 H new ATOM 0 HD13 ILE A 6 8.978 -2.827 3.664 1.00 0.00 H new ATOM 85 N ALA A 7 12.656 1.515 3.251 1.00 0.00 N ATOM 86 CA ALA A 7 12.759 2.938 3.554 1.00 0.00 C ATOM 87 C ALA A 7 13.618 3.640 2.520 1.00 0.00 C ATOM 88 O ALA A 7 13.273 4.713 2.037 1.00 0.00 O ATOM 89 CB ALA A 7 13.369 3.132 4.938 1.00 0.00 C ATOM 0 H ALA A 7 13.103 0.902 3.933 1.00 0.00 H new ATOM 0 HA ALA A 7 11.758 3.369 3.534 1.00 0.00 H new ATOM 0 HB1 ALA A 7 13.443 4.197 5.157 1.00 0.00 H new ATOM 0 HB2 ALA A 7 12.737 2.651 5.685 1.00 0.00 H new ATOM 0 HB3 ALA A 7 14.364 2.687 4.963 1.00 0.00 H new ATOM 95 N ALA A 8 14.739 3.029 2.187 1.00 0.00 N ATOM 96 CA ALA A 8 15.640 3.602 1.214 1.00 0.00 C ATOM 97 C ALA A 8 15.005 3.598 -0.170 1.00 0.00 C ATOM 98 O ALA A 8 15.302 4.453 -1.002 1.00 0.00 O ATOM 99 CB ALA A 8 16.937 2.814 1.184 1.00 0.00 C ATOM 0 H ALA A 8 15.044 2.137 2.577 1.00 0.00 H new ATOM 0 HA ALA A 8 15.849 4.633 1.500 1.00 0.00 H new ATOM 0 HB1 ALA A 8 17.612 3.252 0.448 1.00 0.00 H new ATOM 0 HB2 ALA A 8 17.404 2.845 2.168 1.00 0.00 H new ATOM 0 HB3 ALA A 8 16.728 1.779 0.914 1.00 0.00 H new ATOM 105 N PHE A 9 14.120 2.628 -0.411 1.00 0.00 N ATOM 106 CA PHE A 9 13.444 2.528 -1.700 1.00 0.00 C ATOM 107 C PHE A 9 12.576 3.755 -1.945 1.00 0.00 C ATOM 108 O PHE A 9 12.525 4.279 -3.043 1.00 0.00 O ATOM 109 CB PHE A 9 12.572 1.257 -1.740 1.00 0.00 C ATOM 110 CG PHE A 9 11.680 1.282 -2.976 1.00 0.00 C ATOM 111 CD1 PHE A 9 12.244 1.166 -4.252 1.00 0.00 C ATOM 112 CD2 PHE A 9 10.290 1.427 -2.838 1.00 0.00 C ATOM 113 CE1 PHE A 9 11.423 1.191 -5.387 1.00 0.00 C ATOM 114 CE2 PHE A 9 9.473 1.451 -3.972 1.00 0.00 C ATOM 115 CZ PHE A 9 10.039 1.333 -5.246 1.00 0.00 C ATOM 0 H PHE A 9 13.859 1.909 0.264 1.00 0.00 H new ATOM 0 HA PHE A 9 14.200 2.472 -2.483 1.00 0.00 H new ATOM 0 HB2 PHE A 9 13.206 0.370 -1.755 1.00 0.00 H new ATOM 0 HB3 PHE A 9 11.960 1.196 -0.840 1.00 0.00 H new ATOM 0 HD1 PHE A 9 13.313 1.057 -4.362 1.00 0.00 H new ATOM 0 HD2 PHE A 9 9.852 1.520 -1.855 1.00 0.00 H new ATOM 0 HE1 PHE A 9 11.859 1.101 -6.371 1.00 0.00 H new ATOM 0 HE2 PHE A 9 8.404 1.561 -3.865 1.00 0.00 H new ATOM 0 HZ PHE A 9 9.407 1.352 -6.121 1.00 0.00 H new ATOM 125 N ILE A 10 11.905 4.197 -0.916 1.00 0.00 N ATOM 126 CA ILE A 10 11.041 5.362 -1.025 1.00 0.00 C ATOM 127 C ILE A 10 11.865 6.661 -1.164 1.00 0.00 C ATOM 128 O ILE A 10 11.481 7.572 -1.903 1.00 0.00 O ATOM 129 CB ILE A 10 10.142 5.461 0.205 1.00 0.00 C ATOM 130 CG1 ILE A 10 9.314 4.177 0.335 1.00 0.00 C ATOM 131 CG2 ILE A 10 9.200 6.662 0.050 1.00 0.00 C ATOM 132 CD1 ILE A 10 8.606 4.156 1.691 1.00 0.00 C ATOM 0 H ILE A 10 11.934 3.774 0.012 1.00 0.00 H new ATOM 0 HA ILE A 10 10.431 5.243 -1.920 1.00 0.00 H new ATOM 0 HB ILE A 10 10.755 5.591 1.097 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.581 4.122 -0.470 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.960 3.305 0.238 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.557 6.735 0.927 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.787 7.575 -0.046 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.586 6.530 -0.841 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.018 3.242 1.781 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.348 4.190 2.489 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.947 5.021 1.771 1.00 0.00 H new ATOM 144 N GLU A 11 12.985 6.741 -0.435 1.00 0.00 N ATOM 145 CA GLU A 11 13.843 7.948 -0.467 1.00 0.00 C ATOM 146 C GLU A 11 14.822 7.950 -1.672 1.00 0.00 C ATOM 147 O GLU A 11 14.902 8.935 -2.409 1.00 0.00 O ATOM 148 CB GLU A 11 14.661 8.023 0.847 1.00 0.00 C ATOM 149 CG GLU A 11 13.830 8.720 1.935 1.00 0.00 C ATOM 150 CD GLU A 11 12.515 7.980 2.143 1.00 0.00 C ATOM 151 OE1 GLU A 11 12.553 6.890 2.687 1.00 0.00 O ATOM 152 OE2 GLU A 11 11.489 8.515 1.756 1.00 0.00 O ATOM 0 H GLU A 11 13.321 5.999 0.179 1.00 0.00 H new ATOM 0 HA GLU A 11 13.188 8.813 -0.573 1.00 0.00 H new ATOM 0 HB2 GLU A 11 14.937 7.020 1.173 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.589 8.570 0.678 1.00 0.00 H new ATOM 0 HG2 GLU A 11 14.391 8.750 2.869 1.00 0.00 H new ATOM 0 HG3 GLU A 11 13.634 9.753 1.648 1.00 0.00 H new ATOM 159 N GLY A 12 15.575 6.851 -1.844 1.00 0.00 N ATOM 160 CA GLY A 12 16.568 6.768 -2.954 1.00 0.00 C ATOM 161 C GLY A 12 16.123 5.794 -4.038 1.00 0.00 C ATOM 162 O GLY A 12 16.946 5.133 -4.667 1.00 0.00 O ATOM 0 H GLY A 12 15.527 6.022 -1.251 1.00 0.00 H new ATOM 0 HA2 GLY A 12 16.710 7.757 -3.390 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.533 6.453 -2.556 1.00 0.00 H new ATOM 166 N GLY A 13 14.821 5.719 -4.256 1.00 0.00 N ATOM 167 CA GLY A 13 14.269 4.824 -5.284 1.00 0.00 C ATOM 168 C GLY A 13 15.001 3.479 -5.299 1.00 0.00 C ATOM 169 O GLY A 13 15.421 2.983 -4.262 1.00 0.00 O ATOM 0 H GLY A 13 14.123 6.259 -3.744 1.00 0.00 H new ATOM 0 HA2 GLY A 13 13.208 4.661 -5.096 1.00 0.00 H new ATOM 0 HA3 GLY A 13 14.351 5.296 -6.263 1.00 0.00 H new ATOM 173 N TRP A 14 15.143 2.900 -6.484 1.00 0.00 N ATOM 174 CA TRP A 14 15.818 1.611 -6.617 1.00 0.00 C ATOM 175 C TRP A 14 17.211 1.646 -5.956 1.00 0.00 C ATOM 176 O TRP A 14 17.547 0.778 -5.150 1.00 0.00 O ATOM 177 CB TRP A 14 15.975 1.254 -8.081 1.00 0.00 C ATOM 178 CG TRP A 14 16.632 -0.069 -8.180 1.00 0.00 C ATOM 179 CD1 TRP A 14 17.960 -0.268 -8.273 1.00 0.00 C ATOM 180 CD2 TRP A 14 16.020 -1.374 -8.187 1.00 0.00 C ATOM 181 NE1 TRP A 14 18.200 -1.627 -8.336 1.00 0.00 N ATOM 182 CE2 TRP A 14 17.031 -2.351 -8.289 1.00 0.00 C ATOM 183 CE3 TRP A 14 14.690 -1.803 -8.115 1.00 0.00 C ATOM 184 CZ2 TRP A 14 16.740 -3.705 -8.318 1.00 0.00 C ATOM 185 CZ3 TRP A 14 14.384 -3.179 -8.145 1.00 0.00 C ATOM 186 CH2 TRP A 14 15.416 -4.127 -8.249 1.00 0.00 C ATOM 0 H TRP A 14 14.804 3.296 -7.361 1.00 0.00 H new ATOM 0 HA TRP A 14 15.207 0.860 -6.116 1.00 0.00 H new ATOM 0 HB2 TRP A 14 15.001 1.230 -8.570 1.00 0.00 H new ATOM 0 HB3 TRP A 14 16.570 2.010 -8.593 1.00 0.00 H new ATOM 0 HD1 TRP A 14 18.713 0.506 -8.295 1.00 0.00 H new ATOM 0 HE1 TRP A 14 19.129 -2.042 -8.408 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.894 -1.077 -8.036 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 17.537 -4.430 -8.394 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 13.356 -3.505 -8.088 1.00 0.00 H new ATOM 0 HH2 TRP A 14 15.182 -5.181 -8.275 1.00 0.00 H new ATOM 197 N THR A 15 18.007 2.654 -6.314 1.00 0.00 N ATOM 198 CA THR A 15 19.364 2.801 -5.760 1.00 0.00 C ATOM 199 C THR A 15 19.346 2.718 -4.240 1.00 0.00 C ATOM 200 O THR A 15 20.234 2.116 -3.632 1.00 0.00 O ATOM 201 CB THR A 15 19.952 4.152 -6.191 1.00 0.00 C ATOM 202 OG1 THR A 15 19.793 4.306 -7.596 1.00 0.00 O ATOM 203 CG2 THR A 15 21.439 4.205 -5.835 1.00 0.00 C ATOM 0 H THR A 15 17.743 3.379 -6.981 1.00 0.00 H new ATOM 0 HA THR A 15 19.980 1.988 -6.143 1.00 0.00 H new ATOM 0 HB THR A 15 19.431 4.957 -5.673 1.00 0.00 H new ATOM 0 HG1 THR A 15 20.166 5.168 -7.875 1.00 0.00 H new ATOM 0 HG21 THR A 15 21.853 5.165 -6.143 1.00 0.00 H new ATOM 0 HG22 THR A 15 21.560 4.086 -4.758 1.00 0.00 H new ATOM 0 HG23 THR A 15 21.965 3.402 -6.350 1.00 0.00 H new ATOM 211 N GLY A 16 18.351 3.322 -3.634 1.00 0.00 N ATOM 212 CA GLY A 16 18.241 3.308 -2.187 1.00 0.00 C ATOM 213 C GLY A 16 17.992 1.895 -1.671 1.00 0.00 C ATOM 214 O GLY A 16 18.513 1.506 -0.628 1.00 0.00 O ATOM 0 H GLY A 16 17.607 3.828 -4.114 1.00 0.00 H new ATOM 0 HA2 GLY A 16 19.155 3.704 -1.745 1.00 0.00 H new ATOM 0 HA3 GLY A 16 17.427 3.962 -1.874 1.00 0.00 H new ATOM 218 N MET A 17 17.198 1.131 -2.411 1.00 0.00 N ATOM 219 CA MET A 17 16.890 -0.240 -2.012 1.00 0.00 C ATOM 220 C MET A 17 18.170 -1.050 -1.868 1.00 0.00 C ATOM 221 O MET A 17 18.353 -1.767 -0.881 1.00 0.00 O ATOM 222 CB MET A 17 15.972 -0.895 -3.050 1.00 0.00 C ATOM 223 CG MET A 17 15.520 -2.265 -2.549 1.00 0.00 C ATOM 224 SD MET A 17 14.342 -2.980 -3.731 1.00 0.00 S ATOM 225 CE MET A 17 15.557 -3.697 -4.863 1.00 0.00 C ATOM 0 H MET A 17 16.759 1.431 -3.281 1.00 0.00 H new ATOM 0 HA MET A 17 16.380 -0.216 -1.049 1.00 0.00 H new ATOM 0 HB2 MET A 17 15.105 -0.261 -3.234 1.00 0.00 H new ATOM 0 HB3 MET A 17 16.498 -1.000 -3.999 1.00 0.00 H new ATOM 0 HG2 MET A 17 16.380 -2.924 -2.432 1.00 0.00 H new ATOM 0 HG3 MET A 17 15.055 -2.171 -1.568 1.00 0.00 H new ATOM 0 HE1 MET A 17 15.136 -4.586 -5.333 1.00 0.00 H new ATOM 0 HE2 MET A 17 15.813 -2.967 -5.631 1.00 0.00 H new ATOM 0 HE3 MET A 17 16.454 -3.970 -4.308 1.00 0.00 H new ATOM 235 N ILE A 18 19.052 -0.935 -2.849 1.00 0.00 N ATOM 236 CA ILE A 18 20.310 -1.663 -2.811 1.00 0.00 C ATOM 237 C ILE A 18 21.138 -1.241 -1.599 1.00 0.00 C ATOM 238 O ILE A 18 21.630 -2.082 -0.848 1.00 0.00 O ATOM 239 CB ILE A 18 21.110 -1.400 -4.083 1.00 0.00 C ATOM 240 CG1 ILE A 18 20.243 -1.719 -5.313 1.00 0.00 C ATOM 241 CG2 ILE A 18 22.359 -2.293 -4.092 1.00 0.00 C ATOM 242 CD1 ILE A 18 21.020 -1.384 -6.597 1.00 0.00 C ATOM 0 H ILE A 18 18.922 -0.350 -3.674 1.00 0.00 H new ATOM 0 HA ILE A 18 20.084 -2.727 -2.737 1.00 0.00 H new ATOM 0 HB ILE A 18 21.409 -0.352 -4.114 1.00 0.00 H new ATOM 0 HG12 ILE A 18 19.964 -2.773 -5.310 1.00 0.00 H new ATOM 0 HG13 ILE A 18 19.318 -1.144 -5.276 1.00 0.00 H new ATOM 0 HG21 ILE A 18 22.933 -2.107 -5.000 1.00 0.00 H new ATOM 0 HG22 ILE A 18 22.974 -2.067 -3.221 1.00 0.00 H new ATOM 0 HG23 ILE A 18 22.058 -3.340 -4.061 1.00 0.00 H new ATOM 0 HD11 ILE A 18 20.402 -1.611 -7.466 1.00 0.00 H new ATOM 0 HD12 ILE A 18 21.276 -0.325 -6.601 1.00 0.00 H new ATOM 0 HD13 ILE A 18 21.933 -1.978 -6.635 1.00 0.00 H new ATOM 254 N ASP A 19 21.294 0.071 -1.422 1.00 0.00 N ATOM 255 CA ASP A 19 22.075 0.591 -0.303 1.00 0.00 C ATOM 256 C ASP A 19 21.473 0.159 1.029 1.00 0.00 C ATOM 257 O ASP A 19 22.193 -0.231 1.948 1.00 0.00 O ATOM 258 CB ASP A 19 22.123 2.118 -0.370 1.00 0.00 C ATOM 259 CG ASP A 19 23.064 2.658 0.702 1.00 0.00 C ATOM 260 OD1 ASP A 19 24.121 2.077 0.882 1.00 0.00 O ATOM 261 OD2 ASP A 19 22.711 3.645 1.328 1.00 0.00 O ATOM 0 H ASP A 19 20.895 0.785 -2.032 1.00 0.00 H new ATOM 0 HA ASP A 19 23.085 0.187 -0.375 1.00 0.00 H new ATOM 0 HB2 ASP A 19 22.461 2.436 -1.356 1.00 0.00 H new ATOM 0 HB3 ASP A 19 21.123 2.528 -0.228 1.00 0.00 H new ATOM 266 N GLY A 20 20.152 0.235 1.129 1.00 0.00 N ATOM 267 CA GLY A 20 19.470 -0.149 2.356 1.00 0.00 C ATOM 268 C GLY A 20 19.683 -1.622 2.664 1.00 0.00 C ATOM 269 O GLY A 20 19.866 -2.004 3.820 1.00 0.00 O ATOM 0 H GLY A 20 19.537 0.556 0.382 1.00 0.00 H new ATOM 0 HA2 GLY A 20 19.838 0.456 3.185 1.00 0.00 H new ATOM 0 HA3 GLY A 20 18.403 0.055 2.262 1.00 0.00 H new ATOM 273 N TRP A 21 19.653 -2.451 1.623 1.00 0.00 N ATOM 274 CA TRP A 21 19.839 -3.885 1.799 1.00 0.00 C ATOM 275 C TRP A 21 21.205 -4.172 2.415 1.00 0.00 C ATOM 276 O TRP A 21 21.318 -4.926 3.382 1.00 0.00 O ATOM 277 CB TRP A 21 19.720 -4.598 0.447 1.00 0.00 C ATOM 278 CG TRP A 21 19.945 -6.067 0.634 1.00 0.00 C ATOM 279 CD1 TRP A 21 20.993 -6.763 0.133 1.00 0.00 C ATOM 280 CD2 TRP A 21 19.127 -7.027 1.359 1.00 0.00 C ATOM 281 NE1 TRP A 21 20.868 -8.089 0.509 1.00 0.00 N ATOM 282 CE2 TRP A 21 19.732 -8.300 1.266 1.00 0.00 C ATOM 283 CE3 TRP A 21 17.924 -6.916 2.087 1.00 0.00 C ATOM 284 CZ2 TRP A 21 19.173 -9.422 1.866 1.00 0.00 C ATOM 285 CZ3 TRP A 21 17.355 -8.052 2.697 1.00 0.00 C ATOM 286 CH2 TRP A 21 17.983 -9.302 2.584 1.00 0.00 C ATOM 0 H TRP A 21 19.503 -2.156 0.658 1.00 0.00 H new ATOM 0 HA TRP A 21 19.065 -4.257 2.471 1.00 0.00 H new ATOM 0 HB2 TRP A 21 18.734 -4.422 0.017 1.00 0.00 H new ATOM 0 HB3 TRP A 21 20.450 -4.194 -0.254 1.00 0.00 H new ATOM 0 HD1 TRP A 21 21.795 -6.351 -0.462 1.00 0.00 H new ATOM 0 HE1 TRP A 21 21.533 -8.821 0.258 1.00 0.00 H new ATOM 0 HE3 TRP A 21 17.437 -5.956 2.177 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 19.658 -10.383 1.777 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 16.433 -7.960 3.253 1.00 0.00 H new ATOM 0 HH2 TRP A 21 17.545 -10.171 3.053 1.00 0.00 H new ATOM 365 N PHE B 3 33.869 -3.290 6.524 1.00 0.00 N ATOM 366 CA PHE B 3 33.284 -1.967 6.655 1.00 0.00 C ATOM 367 C PHE B 3 34.108 -0.939 5.881 1.00 0.00 C ATOM 368 O PHE B 3 33.558 -0.067 5.209 1.00 0.00 O ATOM 369 CB PHE B 3 33.225 -1.570 8.130 1.00 0.00 C ATOM 370 CG PHE B 3 32.421 -2.595 8.893 1.00 0.00 C ATOM 371 CD1 PHE B 3 31.036 -2.445 9.020 1.00 0.00 C ATOM 372 CD2 PHE B 3 33.062 -3.697 9.472 1.00 0.00 C ATOM 373 CE1 PHE B 3 30.290 -3.397 9.726 1.00 0.00 C ATOM 374 CE2 PHE B 3 32.317 -4.650 10.177 1.00 0.00 C ATOM 375 CZ PHE B 3 30.933 -4.500 10.305 1.00 0.00 C ATOM 0 HA PHE B 3 32.275 -1.991 6.244 1.00 0.00 H new ATOM 0 HB2 PHE B 3 34.232 -1.503 8.541 1.00 0.00 H new ATOM 0 HB3 PHE B 3 32.772 -0.584 8.235 1.00 0.00 H new ATOM 0 HD1 PHE B 3 30.542 -1.595 8.573 1.00 0.00 H new ATOM 0 HD2 PHE B 3 34.131 -3.812 9.375 1.00 0.00 H new ATOM 0 HE1 PHE B 3 29.221 -3.282 9.824 1.00 0.00 H new ATOM 0 HE2 PHE B 3 32.811 -5.501 10.622 1.00 0.00 H new ATOM 0 HZ PHE B 3 30.359 -5.234 10.850 1.00 0.00 H new ATOM 385 N GLY B 4 35.432 -1.052 5.975 1.00 0.00 N ATOM 386 CA GLY B 4 36.319 -0.127 5.276 1.00 0.00 C ATOM 387 C GLY B 4 36.110 -0.212 3.768 1.00 0.00 C ATOM 388 O GLY B 4 36.050 0.806 3.084 1.00 0.00 O ATOM 0 H GLY B 4 35.909 -1.768 6.523 1.00 0.00 H new ATOM 0 HA2 GLY B 4 36.132 0.891 5.617 1.00 0.00 H new ATOM 0 HA3 GLY B 4 37.356 -0.358 5.518 1.00 0.00 H new ATOM 392 N ALA B 5 35.997 -1.433 3.260 1.00 0.00 N ATOM 393 CA ALA B 5 35.789 -1.640 1.823 1.00 0.00 C ATOM 394 C ALA B 5 34.495 -0.978 1.365 1.00 0.00 C ATOM 395 O ALA B 5 34.483 -0.218 0.398 1.00 0.00 O ATOM 396 CB ALA B 5 35.729 -3.133 1.517 1.00 0.00 C ATOM 0 H ALA B 5 36.045 -2.290 3.811 1.00 0.00 H new ATOM 0 HA ALA B 5 36.624 -1.189 1.288 1.00 0.00 H new ATOM 0 HB1 ALA B 5 35.574 -3.279 0.448 1.00 0.00 H new ATOM 0 HB2 ALA B 5 36.666 -3.604 1.816 1.00 0.00 H new ATOM 0 HB3 ALA B 5 34.904 -3.584 2.068 1.00 0.00 H new ATOM 402 N ILE B 6 33.413 -1.268 2.065 1.00 0.00 N ATOM 403 CA ILE B 6 32.118 -0.694 1.723 1.00 0.00 C ATOM 404 C ILE B 6 32.110 0.810 1.982 1.00 0.00 C ATOM 405 O ILE B 6 31.595 1.590 1.169 1.00 0.00 O ATOM 406 CB ILE B 6 31.011 -1.368 2.549 1.00 0.00 C ATOM 407 CG1 ILE B 6 31.059 -2.881 2.325 1.00 0.00 C ATOM 408 CG2 ILE B 6 29.642 -0.833 2.114 1.00 0.00 C ATOM 409 CD1 ILE B 6 30.119 -3.572 3.316 1.00 0.00 C ATOM 0 H ILE B 6 33.402 -1.894 2.870 1.00 0.00 H new ATOM 0 HA ILE B 6 31.934 -0.866 0.662 1.00 0.00 H new ATOM 0 HB ILE B 6 31.165 -1.148 3.605 1.00 0.00 H new ATOM 0 HG12 ILE B 6 30.765 -3.118 1.302 1.00 0.00 H new ATOM 0 HG13 ILE B 6 32.077 -3.247 2.457 1.00 0.00 H new ATOM 0 HG21 ILE B 6 28.860 -1.313 2.702 1.00 0.00 H new ATOM 0 HG22 ILE B 6 29.605 0.245 2.273 1.00 0.00 H new ATOM 0 HG23 ILE B 6 29.486 -1.049 1.057 1.00 0.00 H new ATOM 0 HD11 ILE B 6 30.152 -4.650 3.158 1.00 0.00 H new ATOM 0 HD12 ILE B 6 30.434 -3.345 4.335 1.00 0.00 H new ATOM 0 HD13 ILE B 6 29.101 -3.214 3.162 1.00 0.00 H new ATOM 421 N ALA B 7 32.673 1.216 3.114 1.00 0.00 N ATOM 422 CA ALA B 7 32.713 2.632 3.467 1.00 0.00 C ATOM 423 C ALA B 7 33.564 3.408 2.471 1.00 0.00 C ATOM 424 O ALA B 7 33.192 4.498 2.039 1.00 0.00 O ATOM 425 CB ALA B 7 33.283 2.807 4.875 1.00 0.00 C ATOM 0 H ALA B 7 33.104 0.593 3.797 1.00 0.00 H new ATOM 0 HA ALA B 7 31.695 3.021 3.439 1.00 0.00 H new ATOM 0 HB1 ALA B 7 33.308 3.867 5.128 1.00 0.00 H new ATOM 0 HB2 ALA B 7 32.654 2.278 5.591 1.00 0.00 H new ATOM 0 HB3 ALA B 7 34.294 2.401 4.911 1.00 0.00 H new ATOM 431 N ALA B 8 34.704 2.838 2.112 1.00 0.00 N ATOM 432 CA ALA B 8 35.601 3.481 1.164 1.00 0.00 C ATOM 433 C ALA B 8 34.949 3.570 -0.210 1.00 0.00 C ATOM 434 O ALA B 8 35.263 4.452 -0.997 1.00 0.00 O ATOM 435 CB ALA B 8 36.906 2.694 1.061 1.00 0.00 C ATOM 0 H ALA B 8 35.029 1.936 2.461 1.00 0.00 H new ATOM 0 HA ALA B 8 35.814 4.489 1.520 1.00 0.00 H new ATOM 0 HB1 ALA B 8 37.571 3.183 0.349 1.00 0.00 H new ATOM 0 HB2 ALA B 8 37.386 2.656 2.039 1.00 0.00 H new ATOM 0 HB3 ALA B 8 36.694 1.680 0.722 1.00 0.00 H new ATOM 441 N PHE B 9 34.042 2.648 -0.488 1.00 0.00 N ATOM 442 CA PHE B 9 33.356 2.641 -1.774 1.00 0.00 C ATOM 443 C PHE B 9 32.528 3.918 -1.924 1.00 0.00 C ATOM 444 O PHE B 9 32.570 4.581 -2.960 1.00 0.00 O ATOM 445 CB PHE B 9 32.456 1.402 -1.885 1.00 0.00 C ATOM 446 CG PHE B 9 31.978 1.234 -3.310 1.00 0.00 C ATOM 447 CD1 PHE B 9 32.846 0.725 -4.279 1.00 0.00 C ATOM 448 CD2 PHE B 9 30.666 1.581 -3.659 1.00 0.00 C ATOM 449 CE1 PHE B 9 32.404 0.562 -5.597 1.00 0.00 C ATOM 450 CE2 PHE B 9 30.227 1.419 -4.976 1.00 0.00 C ATOM 451 CZ PHE B 9 31.096 0.909 -5.945 1.00 0.00 C ATOM 0 H PHE B 9 33.764 1.902 0.150 1.00 0.00 H new ATOM 0 HA PHE B 9 34.095 2.604 -2.575 1.00 0.00 H new ATOM 0 HB2 PHE B 9 33.005 0.515 -1.570 1.00 0.00 H new ATOM 0 HB3 PHE B 9 31.601 1.502 -1.216 1.00 0.00 H new ATOM 0 HD1 PHE B 9 33.858 0.457 -4.011 1.00 0.00 H new ATOM 0 HD2 PHE B 9 29.994 1.974 -2.910 1.00 0.00 H new ATOM 0 HE1 PHE B 9 33.075 0.168 -6.346 1.00 0.00 H new ATOM 0 HE2 PHE B 9 29.216 1.688 -5.245 1.00 0.00 H new ATOM 0 HZ PHE B 9 30.756 0.783 -6.962 1.00 0.00 H new ATOM 461 N ILE B 10 31.785 4.255 -0.876 1.00 0.00 N ATOM 462 CA ILE B 10 30.952 5.464 -0.888 1.00 0.00 C ATOM 463 C ILE B 10 31.808 6.725 -0.615 1.00 0.00 C ATOM 464 O ILE B 10 31.786 7.681 -1.393 1.00 0.00 O ATOM 465 CB ILE B 10 29.860 5.352 0.180 1.00 0.00 C ATOM 466 CG1 ILE B 10 28.917 4.182 -0.170 1.00 0.00 C ATOM 467 CG2 ILE B 10 29.052 6.659 0.231 1.00 0.00 C ATOM 468 CD1 ILE B 10 27.993 3.880 1.022 1.00 0.00 C ATOM 0 H ILE B 10 31.738 3.717 -0.011 1.00 0.00 H new ATOM 0 HA ILE B 10 30.497 5.556 -1.874 1.00 0.00 H new ATOM 0 HB ILE B 10 30.322 5.172 1.151 1.00 0.00 H new ATOM 0 HG12 ILE B 10 28.322 4.433 -1.048 1.00 0.00 H new ATOM 0 HG13 ILE B 10 29.500 3.297 -0.423 1.00 0.00 H new ATOM 0 HG21 ILE B 10 28.275 6.577 0.992 1.00 0.00 H new ATOM 0 HG22 ILE B 10 29.716 7.488 0.478 1.00 0.00 H new ATOM 0 HG23 ILE B 10 28.591 6.840 -0.740 1.00 0.00 H new ATOM 0 HD11 ILE B 10 27.330 3.053 0.768 1.00 0.00 H new ATOM 0 HD12 ILE B 10 28.595 3.609 1.889 1.00 0.00 H new ATOM 0 HD13 ILE B 10 27.398 4.763 1.254 1.00 0.00 H new ATOM 701 N PHE C 3 -0.858 -3.867 6.200 1.00 0.00 N ATOM 702 CA PHE C 3 -1.548 -2.641 6.579 1.00 0.00 C ATOM 703 C PHE C 3 -0.867 -1.428 5.965 1.00 0.00 C ATOM 704 O PHE C 3 -1.529 -0.520 5.462 1.00 0.00 O ATOM 705 CB PHE C 3 -1.568 -2.503 8.099 1.00 0.00 C ATOM 706 CG PHE C 3 -2.363 -3.647 8.703 1.00 0.00 C ATOM 707 CD1 PHE C 3 -3.746 -3.721 8.496 1.00 0.00 C ATOM 708 CD2 PHE C 3 -1.714 -4.629 9.469 1.00 0.00 C ATOM 709 CE1 PHE C 3 -4.482 -4.776 9.053 1.00 0.00 C ATOM 710 CE2 PHE C 3 -2.451 -5.683 10.024 1.00 0.00 C ATOM 711 CZ PHE C 3 -3.835 -5.756 9.817 1.00 0.00 C ATOM 0 HA PHE C 3 -2.571 -2.694 6.205 1.00 0.00 H new ATOM 0 HB2 PHE C 3 -0.550 -2.509 8.488 1.00 0.00 H new ATOM 0 HB3 PHE C 3 -2.012 -1.549 8.382 1.00 0.00 H new ATOM 0 HD1 PHE C 3 -4.245 -2.966 7.907 1.00 0.00 H new ATOM 0 HD2 PHE C 3 -0.648 -4.572 9.630 1.00 0.00 H new ATOM 0 HE1 PHE C 3 -5.549 -4.833 8.893 1.00 0.00 H new ATOM 0 HE2 PHE C 3 -1.952 -6.440 10.612 1.00 0.00 H new ATOM 0 HZ PHE C 3 -4.403 -6.568 10.247 1.00 0.00 H new ATOM 721 N GLY C 4 0.458 -1.418 6.011 1.00 0.00 N ATOM 722 CA GLY C 4 1.221 -0.309 5.456 1.00 0.00 C ATOM 723 C GLY C 4 1.006 -0.197 3.955 1.00 0.00 C ATOM 724 O GLY C 4 0.988 0.903 3.402 1.00 0.00 O ATOM 0 H GLY C 4 1.024 -2.160 6.424 1.00 0.00 H new ATOM 0 HA2 GLY C 4 0.922 0.621 5.940 1.00 0.00 H new ATOM 0 HA3 GLY C 4 2.281 -0.451 5.666 1.00 0.00 H new ATOM 728 N ALA C 5 0.846 -1.344 3.292 1.00 0.00 N ATOM 729 CA ALA C 5 0.639 -1.355 1.847 1.00 0.00 C ATOM 730 C ALA C 5 -0.681 -0.675 1.486 1.00 0.00 C ATOM 731 O ALA C 5 -0.740 0.118 0.546 1.00 0.00 O ATOM 732 CB ALA C 5 0.643 -2.811 1.327 1.00 0.00 C ATOM 0 H ALA C 5 0.856 -2.266 3.728 1.00 0.00 H new ATOM 0 HA ALA C 5 1.452 -0.802 1.376 1.00 0.00 H new ATOM 0 HB1 ALA C 5 0.488 -2.812 0.248 1.00 0.00 H new ATOM 0 HB2 ALA C 5 1.601 -3.277 1.557 1.00 0.00 H new ATOM 0 HB3 ALA C 5 -0.158 -3.372 1.809 1.00 0.00 H new ATOM 738 N ILE C 6 -1.729 -0.984 2.229 1.00 0.00 N ATOM 739 CA ILE C 6 -3.034 -0.388 1.967 1.00 0.00 C ATOM 740 C ILE C 6 -2.958 1.124 2.127 1.00 0.00 C ATOM 741 O ILE C 6 -3.490 1.873 1.310 1.00 0.00 O ATOM 742 CB ILE C 6 -4.083 -0.965 2.939 1.00 0.00 C ATOM 743 CG1 ILE C 6 -4.158 -2.485 2.755 1.00 0.00 C ATOM 744 CG2 ILE C 6 -5.465 -0.351 2.648 1.00 0.00 C ATOM 745 CD1 ILE C 6 -5.015 -3.094 3.867 1.00 0.00 C ATOM 0 H ILE C 6 -1.707 -1.637 3.012 1.00 0.00 H new ATOM 0 HA ILE C 6 -3.330 -0.623 0.945 1.00 0.00 H new ATOM 0 HB ILE C 6 -3.793 -0.727 3.962 1.00 0.00 H new ATOM 0 HG12 ILE C 6 -4.585 -2.723 1.781 1.00 0.00 H new ATOM 0 HG13 ILE C 6 -3.156 -2.914 2.777 1.00 0.00 H new ATOM 0 HG21 ILE C 6 -6.200 -0.764 3.339 1.00 0.00 H new ATOM 0 HG22 ILE C 6 -5.416 0.731 2.774 1.00 0.00 H new ATOM 0 HG23 ILE C 6 -5.759 -0.584 1.624 1.00 0.00 H new ATOM 0 HD11 ILE C 6 -5.068 -4.175 3.735 1.00 0.00 H new ATOM 0 HD12 ILE C 6 -4.569 -2.868 4.835 1.00 0.00 H new ATOM 0 HD13 ILE C 6 -6.020 -2.674 3.823 1.00 0.00 H new ATOM 757 N ALA C 7 -2.291 1.563 3.183 1.00 0.00 N ATOM 758 CA ALA C 7 -2.150 2.993 3.442 1.00 0.00 C ATOM 759 C ALA C 7 -1.278 3.651 2.371 1.00 0.00 C ATOM 760 O ALA C 7 -1.619 4.713 1.848 1.00 0.00 O ATOM 761 CB ALA C 7 -1.534 3.220 4.823 1.00 0.00 C ATOM 0 H ALA C 7 -1.841 0.959 3.871 1.00 0.00 H new ATOM 0 HA ALA C 7 -3.141 3.446 3.413 1.00 0.00 H new ATOM 0 HB1 ALA C 7 -1.434 4.290 5.005 1.00 0.00 H new ATOM 0 HB2 ALA C 7 -2.178 2.781 5.585 1.00 0.00 H new ATOM 0 HB3 ALA C 7 -0.551 2.751 4.864 1.00 0.00 H new ATOM 767 N ALA C 8 -0.155 3.018 2.052 1.00 0.00 N ATOM 768 CA ALA C 8 0.753 3.557 1.044 1.00 0.00 C ATOM 769 C ALA C 8 0.061 3.638 -0.318 1.00 0.00 C ATOM 770 O ALA C 8 0.237 4.606 -1.059 1.00 0.00 O ATOM 771 CB ALA C 8 1.995 2.674 0.935 1.00 0.00 C ATOM 0 H ALA C 8 0.148 2.139 2.472 1.00 0.00 H new ATOM 0 HA ALA C 8 1.047 4.562 1.349 1.00 0.00 H new ATOM 0 HB1 ALA C 8 2.667 3.083 0.181 1.00 0.00 H new ATOM 0 HB2 ALA C 8 2.505 2.643 1.898 1.00 0.00 H new ATOM 0 HB3 ALA C 8 1.700 1.665 0.649 1.00 0.00 H new ATOM 777 N PHE C 9 -0.725 2.621 -0.636 1.00 0.00 N ATOM 778 CA PHE C 9 -1.442 2.582 -1.904 1.00 0.00 C ATOM 779 C PHE C 9 -2.389 3.774 -2.027 1.00 0.00 C ATOM 780 O PHE C 9 -2.500 4.388 -3.088 1.00 0.00 O ATOM 781 CB PHE C 9 -2.255 1.286 -1.995 1.00 0.00 C ATOM 782 CG PHE C 9 -2.817 1.136 -3.398 1.00 0.00 C ATOM 783 CD1 PHE C 9 -1.969 0.790 -4.457 1.00 0.00 C ATOM 784 CD2 PHE C 9 -4.182 1.345 -3.635 1.00 0.00 C ATOM 785 CE1 PHE C 9 -2.486 0.651 -5.752 1.00 0.00 C ATOM 786 CE2 PHE C 9 -4.697 1.206 -4.930 1.00 0.00 C ATOM 787 CZ PHE C 9 -3.848 0.859 -5.987 1.00 0.00 C ATOM 0 H PHE C 9 -0.883 1.812 -0.035 1.00 0.00 H new ATOM 0 HA PHE C 9 -0.713 2.625 -2.713 1.00 0.00 H new ATOM 0 HB2 PHE C 9 -1.624 0.431 -1.751 1.00 0.00 H new ATOM 0 HB3 PHE C 9 -3.066 1.301 -1.267 1.00 0.00 H new ATOM 0 HD1 PHE C 9 -0.916 0.630 -4.276 1.00 0.00 H new ATOM 0 HD2 PHE C 9 -4.837 1.613 -2.819 1.00 0.00 H new ATOM 0 HE1 PHE C 9 -1.832 0.383 -6.569 1.00 0.00 H new ATOM 0 HE2 PHE C 9 -5.749 1.367 -5.113 1.00 0.00 H new ATOM 0 HZ PHE C 9 -4.246 0.752 -6.985 1.00 0.00 H new ATOM 797 N ILE C 10 -3.073 4.092 -0.925 1.00 0.00 N ATOM 798 CA ILE C 10 -4.013 5.208 -0.910 1.00 0.00 C ATOM 799 C ILE C 10 -3.273 6.552 -0.896 1.00 0.00 C ATOM 800 O ILE C 10 -3.651 7.483 -1.612 1.00 0.00 O ATOM 801 CB ILE C 10 -4.926 5.106 0.319 1.00 0.00 C ATOM 802 CG1 ILE C 10 -5.777 3.825 0.214 1.00 0.00 C ATOM 803 CG2 ILE C 10 -5.859 6.329 0.378 1.00 0.00 C ATOM 804 CD1 ILE C 10 -6.501 3.571 1.543 1.00 0.00 C ATOM 0 H ILE C 10 -2.992 3.594 -0.038 1.00 0.00 H new ATOM 0 HA ILE C 10 -4.616 5.157 -1.817 1.00 0.00 H new ATOM 0 HB ILE C 10 -4.315 5.074 1.221 1.00 0.00 H new ATOM 0 HG12 ILE C 10 -6.503 3.925 -0.593 1.00 0.00 H new ATOM 0 HG13 ILE C 10 -5.141 2.975 -0.033 1.00 0.00 H new ATOM 0 HG21 ILE C 10 -6.505 6.252 1.252 1.00 0.00 H new ATOM 0 HG22 ILE C 10 -5.263 7.239 0.447 1.00 0.00 H new ATOM 0 HG23 ILE C 10 -6.471 6.364 -0.523 1.00 0.00 H new ATOM 0 HD11 ILE C 10 -7.101 2.664 1.463 1.00 0.00 H new ATOM 0 HD12 ILE C 10 -5.767 3.451 2.340 1.00 0.00 H new ATOM 0 HD13 ILE C 10 -7.150 4.417 1.771 1.00 0.00 H new ATOM 816 N GLU C 11 -2.224 6.654 -0.076 1.00 0.00 N ATOM 817 CA GLU C 11 -1.460 7.900 0.016 1.00 0.00 C ATOM 818 C GLU C 11 -1.029 8.369 -1.376 1.00 0.00 C ATOM 819 O GLU C 11 -1.003 9.567 -1.656 1.00 0.00 O ATOM 820 CB GLU C 11 -0.205 7.694 0.913 1.00 0.00 C ATOM 821 CG GLU C 11 -0.525 8.096 2.364 1.00 0.00 C ATOM 822 CD GLU C 11 -1.710 7.290 2.884 1.00 0.00 C ATOM 823 OE1 GLU C 11 -2.832 7.650 2.563 1.00 0.00 O ATOM 824 OE2 GLU C 11 -1.479 6.325 3.597 1.00 0.00 O ATOM 0 H GLU C 11 -1.888 5.901 0.525 1.00 0.00 H new ATOM 0 HA GLU C 11 -2.098 8.663 0.462 1.00 0.00 H new ATOM 0 HB2 GLU C 11 0.111 6.651 0.877 1.00 0.00 H new ATOM 0 HB3 GLU C 11 0.624 8.292 0.535 1.00 0.00 H new ATOM 0 HG2 GLU C 11 0.346 7.926 2.997 1.00 0.00 H new ATOM 0 HG3 GLU C 11 -0.751 9.161 2.413 1.00 0.00 H new ATOM 869 N THR C 15 -7.094 8.451 -6.860 1.00 0.00 N ATOM 870 CA THR C 15 -7.597 9.137 -8.048 1.00 0.00 C ATOM 871 C THR C 15 -6.493 9.266 -9.094 1.00 0.00 C ATOM 872 O THR C 15 -6.763 9.428 -10.283 1.00 0.00 O ATOM 873 CB THR C 15 -8.110 10.541 -7.662 1.00 0.00 C ATOM 874 OG1 THR C 15 -8.834 10.456 -6.440 1.00 0.00 O ATOM 875 CG2 THR C 15 -9.035 11.084 -8.766 1.00 0.00 C ATOM 0 HA THR C 15 -8.416 8.553 -8.469 1.00 0.00 H new ATOM 0 HB THR C 15 -7.261 11.214 -7.544 1.00 0.00 H new ATOM 0 HG1 THR C 15 -8.583 9.635 -5.968 1.00 0.00 H new ATOM 0 HG21 THR C 15 -9.393 12.075 -8.486 1.00 0.00 H new ATOM 0 HG22 THR C 15 -8.483 11.149 -9.704 1.00 0.00 H new ATOM 0 HG23 THR C 15 -9.885 10.413 -8.891 1.00 0.00 H new ATOM 883 N GLY C 16 -5.253 9.187 -8.637 1.00 0.00 N ATOM 884 CA GLY C 16 -4.115 9.290 -9.534 1.00 0.00 C ATOM 885 C GLY C 16 -4.081 8.110 -10.498 1.00 0.00 C ATOM 886 O GLY C 16 -3.851 8.279 -11.696 1.00 0.00 O ATOM 0 H GLY C 16 -5.011 9.053 -7.655 1.00 0.00 H new ATOM 0 HA2 GLY C 16 -4.171 10.223 -10.095 1.00 0.00 H new ATOM 0 HA3 GLY C 16 -3.191 9.321 -8.956 1.00 0.00 H new ATOM 890 N MET C 17 -4.313 6.917 -9.963 1.00 0.00 N ATOM 891 CA MET C 17 -4.308 5.704 -10.776 1.00 0.00 C ATOM 892 C MET C 17 -5.424 5.742 -11.828 1.00 0.00 C ATOM 893 O MET C 17 -5.181 5.499 -13.010 1.00 0.00 O ATOM 894 CB MET C 17 -4.493 4.476 -9.866 1.00 0.00 C ATOM 895 CG MET C 17 -4.669 3.209 -10.716 1.00 0.00 C ATOM 896 SD MET C 17 -4.660 1.754 -9.635 1.00 0.00 S ATOM 897 CE MET C 17 -6.431 1.760 -9.223 1.00 0.00 C ATOM 0 H MET C 17 -4.506 6.762 -8.973 1.00 0.00 H new ATOM 0 HA MET C 17 -3.352 5.639 -11.295 1.00 0.00 H new ATOM 0 HB2 MET C 17 -3.629 4.366 -9.211 1.00 0.00 H new ATOM 0 HB3 MET C 17 -5.363 4.617 -9.225 1.00 0.00 H new ATOM 0 HG2 MET C 17 -5.606 3.257 -11.271 1.00 0.00 H new ATOM 0 HG3 MET C 17 -3.867 3.136 -11.450 1.00 0.00 H new ATOM 0 HE1 MET C 17 -6.651 0.929 -8.553 1.00 0.00 H new ATOM 0 HE2 MET C 17 -6.687 2.699 -8.733 1.00 0.00 H new ATOM 0 HE3 MET C 17 -7.017 1.655 -10.136 1.00 0.00 H new ATOM 907 N ILE C 18 -6.642 6.042 -11.391 1.00 0.00 N ATOM 908 CA ILE C 18 -7.774 6.099 -12.307 1.00 0.00 C ATOM 909 C ILE C 18 -7.546 7.181 -13.359 1.00 0.00 C ATOM 910 O ILE C 18 -7.807 6.971 -14.546 1.00 0.00 O ATOM 911 CB ILE C 18 -9.065 6.391 -11.523 1.00 0.00 C ATOM 912 CG1 ILE C 18 -9.363 5.207 -10.593 1.00 0.00 C ATOM 913 CG2 ILE C 18 -10.236 6.576 -12.498 1.00 0.00 C ATOM 914 CD1 ILE C 18 -10.503 5.573 -9.651 1.00 0.00 C ATOM 0 H ILE C 18 -6.869 6.248 -10.418 1.00 0.00 H new ATOM 0 HA ILE C 18 -7.871 5.137 -12.810 1.00 0.00 H new ATOM 0 HB ILE C 18 -8.937 7.302 -10.939 1.00 0.00 H new ATOM 0 HG12 ILE C 18 -9.630 4.328 -11.180 1.00 0.00 H new ATOM 0 HG13 ILE C 18 -8.473 4.948 -10.020 1.00 0.00 H new ATOM 0 HG21 ILE C 18 -11.147 6.782 -11.937 1.00 0.00 H new ATOM 0 HG22 ILE C 18 -10.024 7.411 -13.167 1.00 0.00 H new ATOM 0 HG23 ILE C 18 -10.369 5.666 -13.084 1.00 0.00 H new ATOM 0 HD11 ILE C 18 -10.714 4.732 -8.991 1.00 0.00 H new ATOM 0 HD12 ILE C 18 -10.218 6.440 -9.054 1.00 0.00 H new ATOM 0 HD13 ILE C 18 -11.394 5.810 -10.233 1.00 0.00 H new ATOM 926 N ASP C 19 -7.059 8.332 -12.920 1.00 0.00 N ATOM 927 CA ASP C 19 -6.798 9.438 -13.831 1.00 0.00 C ATOM 928 C ASP C 19 -5.801 9.021 -14.913 1.00 0.00 C ATOM 929 O ASP C 19 -6.020 9.264 -16.100 1.00 0.00 O ATOM 930 CB ASP C 19 -6.236 10.624 -13.057 1.00 0.00 C ATOM 931 CG ASP C 19 -6.105 11.828 -13.976 1.00 0.00 C ATOM 932 OD1 ASP C 19 -7.077 12.551 -14.113 1.00 0.00 O ATOM 933 OD2 ASP C 19 -5.035 12.010 -14.533 1.00 0.00 O ATOM 0 H ASP C 19 -6.837 8.525 -11.943 1.00 0.00 H new ATOM 0 HA ASP C 19 -7.737 9.721 -14.306 1.00 0.00 H new ATOM 0 HB2 ASP C 19 -6.890 10.865 -12.219 1.00 0.00 H new ATOM 0 HB3 ASP C 19 -5.263 10.368 -12.638 1.00 0.00 H new ATOM 938 N GLY C 20 -4.707 8.392 -14.491 1.00 0.00 N ATOM 939 CA GLY C 20 -3.685 7.947 -15.432 1.00 0.00 C ATOM 940 C GLY C 20 -4.243 6.900 -16.382 1.00 0.00 C ATOM 941 O GLY C 20 -3.743 6.726 -17.492 1.00 0.00 O ATOM 0 H GLY C 20 -4.507 8.181 -13.513 1.00 0.00 H new ATOM 0 HA2 GLY C 20 -3.313 8.799 -16.001 1.00 0.00 H new ATOM 0 HA3 GLY C 20 -2.837 7.534 -14.886 1.00 0.00 H new ATOM 945 N TRP C 21 -5.283 6.203 -15.940 1.00 0.00 N ATOM 946 CA TRP C 21 -5.903 5.172 -16.765 1.00 0.00 C ATOM 947 C TRP C 21 -6.704 5.810 -17.909 1.00 0.00 C ATOM 948 O TRP C 21 -6.444 5.547 -19.083 1.00 0.00 O ATOM 949 CB TRP C 21 -6.840 4.298 -15.895 1.00 0.00 C ATOM 950 CG TRP C 21 -6.879 2.894 -16.433 1.00 0.00 C ATOM 951 CD1 TRP C 21 -6.723 2.551 -17.734 1.00 0.00 C ATOM 952 CD2 TRP C 21 -7.083 1.654 -15.705 1.00 0.00 C ATOM 953 NE1 TRP C 21 -6.818 1.176 -17.845 1.00 0.00 N ATOM 954 CE2 TRP C 21 -7.040 0.579 -16.620 1.00 0.00 C ATOM 955 CE3 TRP C 21 -7.300 1.359 -14.344 1.00 0.00 C ATOM 956 CZ2 TRP C 21 -7.205 -0.738 -16.209 1.00 0.00 C ATOM 957 CZ3 TRP C 21 -7.468 0.025 -13.925 1.00 0.00 C ATOM 958 CH2 TRP C 21 -7.420 -1.021 -14.861 1.00 0.00 C ATOM 0 H TRP C 21 -5.712 6.331 -15.023 1.00 0.00 H new ATOM 0 HA TRP C 21 -5.118 4.548 -17.192 1.00 0.00 H new ATOM 0 HB2 TRP C 21 -6.490 4.291 -14.863 1.00 0.00 H new ATOM 0 HB3 TRP C 21 -7.844 4.722 -15.888 1.00 0.00 H new ATOM 0 HD1 TRP C 21 -6.553 3.238 -18.550 1.00 0.00 H new ATOM 0 HE1 TRP C 21 -6.734 0.665 -18.724 1.00 0.00 H new ATOM 0 HE3 TRP C 21 -7.338 2.159 -13.620 1.00 0.00 H new ATOM 0 HZ2 TRP C 21 -7.167 -1.540 -16.932 1.00 0.00 H new ATOM 0 HZ3 TRP C 21 -7.634 -0.194 -12.881 1.00 0.00 H new ATOM 0 HH2 TRP C 21 -7.549 -2.043 -14.537 1.00 0.00 H new ATOM 969 N TYR C 22 -7.674 6.651 -17.553 1.00 0.00 N ATOM 970 CA TYR C 22 -8.502 7.320 -18.555 1.00 0.00 C ATOM 971 C TYR C 22 -7.658 8.289 -19.384 1.00 0.00 C ATOM 972 O TYR C 22 -8.102 8.786 -20.418 1.00 0.00 O ATOM 973 CB TYR C 22 -9.653 8.086 -17.862 1.00 0.00 C ATOM 974 CG TYR C 22 -10.780 7.123 -17.527 1.00 0.00 C ATOM 975 CD1 TYR C 22 -11.749 6.818 -18.492 1.00 0.00 C ATOM 976 CD2 TYR C 22 -10.851 6.539 -16.256 1.00 0.00 C ATOM 977 CE1 TYR C 22 -12.787 5.930 -18.186 1.00 0.00 C ATOM 978 CE2 TYR C 22 -11.891 5.651 -15.950 1.00 0.00 C ATOM 979 CZ TYR C 22 -12.858 5.347 -16.914 1.00 0.00 C ATOM 980 OH TYR C 22 -13.882 4.471 -16.613 1.00 0.00 O ATOM 0 H TYR C 22 -7.905 6.884 -16.587 1.00 0.00 H new ATOM 0 HA TYR C 22 -8.922 6.565 -19.220 1.00 0.00 H new ATOM 0 HB2 TYR C 22 -9.289 8.565 -16.953 1.00 0.00 H new ATOM 0 HB3 TYR C 22 -10.020 8.878 -18.514 1.00 0.00 H new ATOM 0 HD1 TYR C 22 -11.695 7.268 -19.472 1.00 0.00 H new ATOM 0 HD2 TYR C 22 -10.104 6.773 -15.512 1.00 0.00 H new ATOM 0 HE1 TYR C 22 -13.533 5.694 -18.930 1.00 0.00 H new ATOM 0 HE2 TYR C 22 -11.946 5.201 -14.970 1.00 0.00 H new ATOM 0 HH TYR C 22 -13.783 4.157 -15.690 1.00 0.00 H new