USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 243 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 7 THR OG1 : rot 180:sc= 0.0352 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -166:sc= 1.37 (180deg=1.32) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 143:sc= -12.8! (180deg=-15.9!) USER MOD Single : A 23 ASN : amide:sc= -1.35 X(o=-1.3,f=-1.3) USER MOD Single : A 24 GLN : amide:sc= -0.173 K(o=-0.17,f=-1.7!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc=-0.00153 K(o=-0.0015,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 76 N GLU A 6 -15.649 3.922 -2.451 1.00 0.00 N ATOM 77 CA GLU A 6 -15.061 4.484 -3.650 1.00 0.00 C ATOM 78 C GLU A 6 -13.675 3.895 -3.874 1.00 0.00 C ATOM 79 O GLU A 6 -13.360 3.443 -4.973 1.00 0.00 O ATOM 80 CB GLU A 6 -14.988 6.003 -3.515 1.00 0.00 C ATOM 81 CG GLU A 6 -16.397 6.585 -3.553 1.00 0.00 C ATOM 82 CD GLU A 6 -16.400 7.959 -4.209 1.00 0.00 C ATOM 83 OE1 GLU A 6 -16.550 7.995 -5.449 1.00 0.00 O ATOM 84 OE2 GLU A 6 -16.251 8.947 -3.458 1.00 0.00 O ATOM 0 HA GLU A 6 -15.680 4.237 -4.512 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -14.497 6.272 -2.580 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -14.388 6.422 -4.323 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -17.057 5.914 -4.102 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -16.791 6.661 -2.540 1.00 0.00 H new ATOM 91 N THR A 7 -12.846 3.900 -2.828 1.00 0.00 N ATOM 92 CA THR A 7 -11.503 3.365 -2.919 1.00 0.00 C ATOM 93 C THR A 7 -11.493 1.909 -2.474 1.00 0.00 C ATOM 94 O THR A 7 -11.750 1.011 -3.273 1.00 0.00 O ATOM 95 CB THR A 7 -10.564 4.201 -2.054 1.00 0.00 C ATOM 96 OG1 THR A 7 -11.239 5.356 -1.609 1.00 0.00 O ATOM 97 CG2 THR A 7 -9.344 4.609 -2.874 1.00 0.00 C ATOM 0 H THR A 7 -13.090 4.271 -1.910 1.00 0.00 H new ATOM 0 HA THR A 7 -11.161 3.409 -3.953 1.00 0.00 H new ATOM 0 HB THR A 7 -10.243 3.613 -1.194 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.637 5.892 -1.052 1.00 0.00 H new ATOM 0 HG21 THR A 7 -8.673 5.206 -2.256 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.822 3.716 -3.218 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.664 5.197 -3.735 1.00 0.00 H new ATOM 105 N PHE A 8 -11.194 1.677 -1.194 1.00 0.00 N ATOM 106 CA PHE A 8 -11.152 0.334 -0.652 1.00 0.00 C ATOM 107 C PHE A 8 -11.265 -0.682 -1.779 1.00 0.00 C ATOM 108 O PHE A 8 -10.333 -1.445 -2.026 1.00 0.00 O ATOM 109 CB PHE A 8 -12.288 0.157 0.352 1.00 0.00 C ATOM 110 CG PHE A 8 -12.566 1.394 1.172 1.00 0.00 C ATOM 111 CD1 PHE A 8 -12.801 2.618 0.535 1.00 0.00 C ATOM 112 CD2 PHE A 8 -12.586 1.318 2.570 1.00 0.00 C ATOM 113 CE1 PHE A 8 -13.057 3.766 1.295 1.00 0.00 C ATOM 114 CE2 PHE A 8 -12.841 2.465 3.330 1.00 0.00 C ATOM 115 CZ PHE A 8 -13.077 3.689 2.693 1.00 0.00 C ATOM 0 H PHE A 8 -10.978 2.410 -0.519 1.00 0.00 H new ATOM 0 HA PHE A 8 -10.203 0.174 -0.140 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -13.194 -0.126 -0.183 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -12.044 -0.667 1.023 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -12.785 2.677 -0.543 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -12.405 0.374 3.062 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -13.239 4.710 0.803 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -12.856 2.406 4.408 1.00 0.00 H new ATOM 0 HZ PHE A 8 -13.274 4.574 3.280 1.00 0.00 H new ATOM 125 N SER A 9 -12.410 -0.690 -2.465 1.00 0.00 N ATOM 126 CA SER A 9 -12.637 -1.610 -3.562 1.00 0.00 C ATOM 127 C SER A 9 -11.326 -1.885 -4.285 1.00 0.00 C ATOM 128 O SER A 9 -10.873 -3.026 -4.343 1.00 0.00 O ATOM 129 CB SER A 9 -13.668 -1.017 -4.518 1.00 0.00 C ATOM 130 OG SER A 9 -14.067 -2.000 -5.446 1.00 0.00 O ATOM 0 H SER A 9 -13.192 -0.064 -2.273 1.00 0.00 H new ATOM 0 HA SER A 9 -13.021 -2.554 -3.176 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.532 -0.656 -3.960 1.00 0.00 H new ATOM 0 HB3 SER A 9 -13.245 -0.159 -5.040 1.00 0.00 H new ATOM 0 HG SER A 9 -14.730 -1.621 -6.059 1.00 0.00 H new ATOM 136 N ASP A 10 -10.715 -0.834 -4.837 1.00 0.00 N ATOM 137 CA ASP A 10 -9.462 -0.966 -5.552 1.00 0.00 C ATOM 138 C ASP A 10 -8.298 -0.794 -4.587 1.00 0.00 C ATOM 139 O ASP A 10 -7.274 -1.462 -4.721 1.00 0.00 O ATOM 140 CB ASP A 10 -9.400 0.075 -6.665 1.00 0.00 C ATOM 141 CG ASP A 10 -9.733 -0.549 -8.013 1.00 0.00 C ATOM 142 OD1 ASP A 10 -8.791 -1.078 -8.642 1.00 0.00 O ATOM 143 OD2 ASP A 10 -10.923 -0.485 -8.389 1.00 0.00 O ATOM 0 H ASP A 10 -11.077 0.119 -4.797 1.00 0.00 H new ATOM 0 HA ASP A 10 -9.396 -1.959 -5.997 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.099 0.883 -6.451 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.404 0.516 -6.700 1.00 0.00 H new ATOM 148 N LEU A 11 -8.456 0.104 -3.611 1.00 0.00 N ATOM 149 CA LEU A 11 -7.419 0.358 -2.631 1.00 0.00 C ATOM 150 C LEU A 11 -7.113 -0.918 -1.860 1.00 0.00 C ATOM 151 O LEU A 11 -6.087 -1.554 -2.092 1.00 0.00 O ATOM 152 CB LEU A 11 -7.877 1.464 -1.684 1.00 0.00 C ATOM 153 CG LEU A 11 -6.831 2.575 -1.657 1.00 0.00 C ATOM 154 CD1 LEU A 11 -6.753 3.235 -3.031 1.00 0.00 C ATOM 155 CD2 LEU A 11 -7.222 3.617 -0.613 1.00 0.00 C ATOM 0 H LEU A 11 -9.299 0.665 -3.486 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.508 0.681 -3.135 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.838 1.862 -2.010 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.022 1.062 -0.681 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.859 2.152 -1.402 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.006 4.028 -3.012 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.473 2.491 -3.777 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.725 3.658 -3.287 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.475 4.411 -0.594 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.194 4.040 -0.867 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.277 3.146 0.368 1.00 0.00 H new ATOM 167 N TRP A 12 -8.005 -1.292 -0.941 1.00 0.00 N ATOM 168 CA TRP A 12 -7.823 -2.490 -0.146 1.00 0.00 C ATOM 169 C TRP A 12 -7.243 -3.602 -1.009 1.00 0.00 C ATOM 170 O TRP A 12 -6.146 -4.088 -0.746 1.00 0.00 O ATOM 171 CB TRP A 12 -9.162 -2.912 0.451 1.00 0.00 C ATOM 172 CG TRP A 12 -9.231 -2.858 1.944 1.00 0.00 C ATOM 173 CD1 TRP A 12 -10.157 -2.184 2.659 1.00 0.00 C ATOM 174 CD2 TRP A 12 -8.354 -3.492 2.925 1.00 0.00 C ATOM 175 NE1 TRP A 12 -9.915 -2.355 4.006 1.00 0.00 N ATOM 176 CE2 TRP A 12 -8.813 -3.155 4.227 1.00 0.00 C ATOM 177 CE3 TRP A 12 -7.217 -4.317 2.847 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -8.181 -3.609 5.387 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -6.576 -4.779 4.006 1.00 0.00 C ATOM 180 CH2 TRP A 12 -7.053 -4.428 5.274 1.00 0.00 C ATOM 0 H TRP A 12 -8.860 -0.776 -0.735 1.00 0.00 H new ATOM 0 HA TRP A 12 -7.125 -2.288 0.666 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -9.943 -2.271 0.042 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -9.383 -3.929 0.128 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -10.964 -1.600 2.240 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -10.481 -1.941 4.747 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -6.831 -4.599 1.879 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -8.559 -3.331 6.360 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -5.705 -5.412 3.919 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -6.553 -4.788 6.161 1.00 0.00 H new ATOM 191 N LYS A 13 -7.985 -4.003 -2.044 1.00 0.00 N ATOM 192 CA LYS A 13 -7.542 -5.054 -2.939 1.00 0.00 C ATOM 193 C LYS A 13 -6.122 -4.769 -3.408 1.00 0.00 C ATOM 194 O LYS A 13 -5.291 -5.673 -3.462 1.00 0.00 O ATOM 195 CB LYS A 13 -8.495 -5.145 -4.127 1.00 0.00 C ATOM 196 CG LYS A 13 -8.358 -6.515 -4.784 1.00 0.00 C ATOM 197 CD LYS A 13 -7.422 -6.414 -5.984 1.00 0.00 C ATOM 198 CE LYS A 13 -7.734 -7.536 -6.970 1.00 0.00 C ATOM 199 NZ LYS A 13 -7.128 -7.269 -8.284 1.00 0.00 N ATOM 0 H LYS A 13 -8.897 -3.609 -2.276 1.00 0.00 H new ATOM 0 HA LYS A 13 -7.545 -6.009 -2.413 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.522 -4.989 -3.796 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.270 -4.360 -4.848 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.969 -7.237 -4.066 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.336 -6.877 -5.102 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.540 -5.445 -6.470 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.385 -6.482 -5.656 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.360 -8.482 -6.579 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.814 -7.640 -7.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.355 -8.047 -8.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.504 -6.377 -8.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.096 -7.194 -8.181 1.00 0.00 H new ATOM 213 N LEU A 14 -5.845 -3.507 -3.747 1.00 0.00 N ATOM 214 CA LEU A 14 -4.530 -3.110 -4.208 1.00 0.00 C ATOM 215 C LEU A 14 -3.503 -3.351 -3.112 1.00 0.00 C ATOM 216 O LEU A 14 -2.440 -3.912 -3.366 1.00 0.00 O ATOM 217 CB LEU A 14 -4.556 -1.638 -4.611 1.00 0.00 C ATOM 218 CG LEU A 14 -5.032 -1.514 -6.055 1.00 0.00 C ATOM 219 CD1 LEU A 14 -3.884 -1.015 -6.928 1.00 0.00 C ATOM 220 CD2 LEU A 14 -5.496 -2.879 -6.557 1.00 0.00 C ATOM 0 H LEU A 14 -6.523 -2.746 -3.707 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.250 -3.706 -5.076 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.219 -1.081 -3.949 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.562 -1.204 -4.506 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.860 -0.807 -6.105 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.224 -0.926 -7.960 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.552 -0.040 -6.570 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.055 -1.721 -6.878 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.836 -2.791 -7.589 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.668 -3.586 -6.507 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.316 -3.236 -5.934 1.00 0.00 H new ATOM 232 N LEU A 15 -3.823 -2.924 -1.887 1.00 0.00 N ATOM 233 CA LEU A 15 -2.930 -3.095 -0.759 1.00 0.00 C ATOM 234 C LEU A 15 -2.865 -4.565 -0.370 1.00 0.00 C ATOM 235 O LEU A 15 -1.985 -4.971 0.386 1.00 0.00 O ATOM 236 CB LEU A 15 -3.420 -2.247 0.410 1.00 0.00 C ATOM 237 CG LEU A 15 -2.463 -1.079 0.628 1.00 0.00 C ATOM 238 CD1 LEU A 15 -1.924 -0.604 -0.719 1.00 0.00 C ATOM 239 CD2 LEU A 15 -3.204 0.066 1.312 1.00 0.00 C ATOM 0 H LEU A 15 -4.701 -2.456 -1.660 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.927 -2.768 -1.032 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.424 -1.875 0.207 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.481 -2.854 1.313 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.634 -1.402 1.258 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.240 0.231 -0.563 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.394 -1.421 -1.207 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.753 -0.281 -1.349 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.520 0.900 1.468 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.034 0.389 0.683 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.588 -0.273 2.274 1.00 0.00 H new ATOM 251 N LYS A 16 -3.801 -5.364 -0.888 1.00 0.00 N ATOM 252 CA LYS A 16 -3.844 -6.781 -0.591 1.00 0.00 C ATOM 253 C LYS A 16 -2.649 -7.480 -1.224 1.00 0.00 C ATOM 254 O LYS A 16 -2.605 -8.706 -1.287 1.00 0.00 O ATOM 255 CB LYS A 16 -5.152 -7.370 -1.113 1.00 0.00 C ATOM 256 CG LYS A 16 -5.674 -8.407 -0.123 1.00 0.00 C ATOM 257 CD LYS A 16 -5.461 -9.807 -0.692 1.00 0.00 C ATOM 258 CE LYS A 16 -5.417 -10.818 0.450 1.00 0.00 C ATOM 259 NZ LYS A 16 -4.032 -11.076 0.874 1.00 0.00 N ATOM 0 H LYS A 16 -4.538 -5.044 -1.516 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.797 -6.930 0.488 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.890 -6.580 -1.251 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.992 -7.830 -2.088 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.156 -8.308 0.831 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.733 -8.239 0.071 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.266 -10.057 -1.383 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.531 -9.843 -1.260 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.996 -10.443 1.294 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.883 -11.751 0.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.030 -11.767 1.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.489 -11.455 0.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.597 -10.189 1.198 1.00 0.00 H new ATOM 273 N LYS A 17 -1.677 -6.694 -1.694 1.00 0.00 N ATOM 274 CA LYS A 17 -0.489 -7.240 -2.318 1.00 0.00 C ATOM 275 C LYS A 17 0.592 -6.171 -2.400 1.00 0.00 C ATOM 276 O LYS A 17 1.769 -6.486 -2.556 1.00 0.00 O ATOM 277 CB LYS A 17 -0.839 -7.761 -3.709 1.00 0.00 C ATOM 278 CG LYS A 17 0.270 -7.386 -4.687 1.00 0.00 C ATOM 279 CD LYS A 17 0.358 -5.867 -4.800 1.00 0.00 C ATOM 280 CE LYS A 17 0.226 -5.457 -6.264 1.00 0.00 C ATOM 281 NZ LYS A 17 1.285 -4.509 -6.644 1.00 0.00 N ATOM 0 H LYS A 17 -1.698 -5.675 -1.650 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.108 -8.067 -1.719 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.964 -8.843 -3.683 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.788 -7.338 -4.039 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.223 -7.792 -4.346 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.070 -7.823 -5.665 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.430 -5.401 -4.208 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.308 -5.516 -4.397 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.280 -6.341 -6.899 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.751 -5.003 -6.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.044 -4.066 -7.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.372 -3.774 -5.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.189 -5.016 -6.734 1.00 0.00 H new ATOM 295 N TRP A 18 0.189 -4.903 -2.293 1.00 0.00 N ATOM 296 CA TRP A 18 1.126 -3.799 -2.354 1.00 0.00 C ATOM 297 C TRP A 18 1.563 -3.412 -0.949 1.00 0.00 C ATOM 298 O TRP A 18 2.751 -3.223 -0.695 1.00 0.00 O ATOM 299 CB TRP A 18 0.472 -2.616 -3.062 1.00 0.00 C ATOM 300 CG TRP A 18 1.342 -1.918 -4.057 1.00 0.00 C ATOM 301 CD1 TRP A 18 1.076 -1.796 -5.376 1.00 0.00 C ATOM 302 CD2 TRP A 18 2.617 -1.241 -3.843 1.00 0.00 C ATOM 303 NE1 TRP A 18 2.093 -1.095 -5.989 1.00 0.00 N ATOM 304 CE2 TRP A 18 3.072 -0.727 -5.088 1.00 0.00 C ATOM 305 CE3 TRP A 18 3.438 -1.008 -2.725 1.00 0.00 C ATOM 306 CZ2 TRP A 18 4.272 -0.023 -5.218 1.00 0.00 C ATOM 307 CZ3 TRP A 18 4.644 -0.302 -2.844 1.00 0.00 C ATOM 308 CH2 TRP A 18 5.063 0.190 -4.085 1.00 0.00 C ATOM 0 H TRP A 18 -0.783 -4.624 -2.164 1.00 0.00 H new ATOM 0 HA TRP A 18 2.010 -4.100 -2.917 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.426 -2.967 -3.570 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.152 -1.894 -2.311 1.00 0.00 H new ATOM 0 HD1 TRP A 18 0.201 -2.187 -5.874 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.119 -0.876 -6.985 1.00 0.00 H new ATOM 0 HE3 TRP A 18 3.134 -1.379 -1.757 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.585 0.352 -6.181 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 5.255 -0.136 -1.969 1.00 0.00 H new ATOM 0 HH2 TRP A 18 5.994 0.732 -4.167 1.00 0.00 H new ATOM 319 N LYS A 19 0.599 -3.296 -0.033 1.00 0.00 N ATOM 320 CA LYS A 19 0.889 -2.933 1.339 1.00 0.00 C ATOM 321 C LYS A 19 2.175 -3.610 1.793 1.00 0.00 C ATOM 322 O LYS A 19 3.082 -2.951 2.296 1.00 0.00 O ATOM 323 CB LYS A 19 -0.280 -3.341 2.231 1.00 0.00 C ATOM 324 CG LYS A 19 -0.294 -2.468 3.483 1.00 0.00 C ATOM 325 CD LYS A 19 -0.219 -3.354 4.723 1.00 0.00 C ATOM 326 CE LYS A 19 -1.545 -3.288 5.476 1.00 0.00 C ATOM 327 NZ LYS A 19 -2.334 -4.511 5.263 1.00 0.00 N ATOM 0 H LYS A 19 -0.390 -3.451 -0.227 1.00 0.00 H new ATOM 0 HA LYS A 19 1.025 -1.854 1.411 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.220 -3.233 1.689 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.190 -4.391 2.508 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.548 -1.776 3.466 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.202 -1.865 3.508 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.003 -4.383 4.435 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.595 -3.026 5.369 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.356 -3.154 6.541 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.114 -2.421 5.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.231 -4.441 5.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.532 -4.624 4.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.798 -5.334 5.604 1.00 0.00 H new ATOM 341 N MET A 20 2.252 -4.931 1.614 1.00 0.00 N ATOM 342 CA MET A 20 3.424 -5.686 2.008 1.00 0.00 C ATOM 343 C MET A 20 4.667 -4.817 1.882 1.00 0.00 C ATOM 344 O MET A 20 5.542 -4.852 2.745 1.00 0.00 O ATOM 345 CB MET A 20 3.544 -6.930 1.131 1.00 0.00 C ATOM 346 CG MET A 20 3.011 -6.621 -0.265 1.00 0.00 C ATOM 347 SD MET A 20 4.209 -6.911 -1.590 1.00 0.00 S ATOM 348 CE MET A 20 4.178 -5.279 -2.371 1.00 0.00 C ATOM 0 H MET A 20 1.510 -5.493 1.197 1.00 0.00 H new ATOM 0 HA MET A 20 3.327 -5.997 3.048 1.00 0.00 H new ATOM 0 HB2 MET A 20 4.585 -7.248 1.072 1.00 0.00 H new ATOM 0 HB3 MET A 20 2.983 -7.754 1.572 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.127 -7.231 -0.449 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.692 -5.579 -0.299 1.00 0.00 H new ATOM 0 HE1 MET A 20 5.181 -5.017 -2.707 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.502 -5.298 -3.226 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.832 -4.538 -1.651 1.00 0.00 H new ATOM 358 N ARG A 21 4.743 -4.036 0.802 1.00 0.00 N ATOM 359 CA ARG A 21 5.876 -3.163 0.568 1.00 0.00 C ATOM 360 C ARG A 21 5.529 -1.743 0.993 1.00 0.00 C ATOM 361 O ARG A 21 6.323 -1.081 1.659 1.00 0.00 O ATOM 362 CB ARG A 21 6.254 -3.208 -0.910 1.00 0.00 C ATOM 363 CG ARG A 21 6.891 -4.557 -1.231 1.00 0.00 C ATOM 364 CD ARG A 21 8.245 -4.659 -0.536 1.00 0.00 C ATOM 365 NE ARG A 21 8.919 -5.911 -0.880 1.00 0.00 N ATOM 366 CZ ARG A 21 9.701 -6.575 -0.017 1.00 0.00 C ATOM 367 NH1 ARG A 21 9.892 -6.096 1.220 1.00 0.00 N ATOM 368 NH2 ARG A 21 10.293 -7.717 -0.392 1.00 0.00 N ATOM 0 H ARG A 21 4.026 -3.997 0.078 1.00 0.00 H new ATOM 0 HA ARG A 21 6.728 -3.500 1.158 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.369 -3.056 -1.528 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.948 -2.401 -1.144 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.239 -5.366 -0.902 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.014 -4.666 -2.309 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.870 -3.814 -0.825 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.109 -4.600 0.544 1.00 0.00 H new ATOM 0 HE ARG A 21 8.788 -6.295 -1.816 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.442 -5.226 1.505 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.487 -6.601 1.876 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.149 -8.081 -1.334 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.888 -8.222 0.264 1.00 0.00 H new ATOM 382 N ARG A 22 4.340 -1.276 0.606 1.00 0.00 N ATOM 383 CA ARG A 22 3.896 0.061 0.947 1.00 0.00 C ATOM 384 C ARG A 22 3.632 0.150 2.443 1.00 0.00 C ATOM 385 O ARG A 22 2.909 1.035 2.896 1.00 0.00 O ATOM 386 CB ARG A 22 2.635 0.394 0.155 1.00 0.00 C ATOM 387 CG ARG A 22 2.324 1.881 0.295 1.00 0.00 C ATOM 388 CD ARG A 22 2.781 2.616 -0.962 1.00 0.00 C ATOM 389 NE ARG A 22 4.089 2.134 -1.407 1.00 0.00 N ATOM 390 CZ ARG A 22 4.867 2.822 -2.254 1.00 0.00 C ATOM 391 NH1 ARG A 22 4.456 4.006 -2.729 1.00 0.00 N ATOM 392 NH2 ARG A 22 6.055 2.327 -2.625 1.00 0.00 N ATOM 0 H ARG A 22 3.671 -1.813 0.054 1.00 0.00 H new ATOM 0 HA ARG A 22 4.672 0.783 0.691 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.774 0.138 -0.895 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.797 -0.200 0.519 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.255 2.027 0.446 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.829 2.288 1.171 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.048 2.475 -1.756 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.833 3.686 -0.763 1.00 0.00 H new ATOM 0 HE ARG A 22 4.423 1.236 -1.058 1.00 0.00 H new ATOM 0 HH11 ARG A 22 3.552 4.383 -2.446 1.00 0.00 H new ATOM 0 HH12 ARG A 22 5.048 4.530 -3.374 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.368 1.426 -2.263 1.00 0.00 H new ATOM 0 HH22 ARG A 22 6.647 2.851 -3.270 1.00 0.00 H new ATOM 406 N ASN A 23 4.222 -0.769 3.211 1.00 0.00 N ATOM 407 CA ASN A 23 4.048 -0.786 4.650 1.00 0.00 C ATOM 408 C ASN A 23 5.331 -1.253 5.322 1.00 0.00 C ATOM 409 O ASN A 23 5.323 -1.616 6.497 1.00 0.00 O ATOM 410 CB ASN A 23 2.884 -1.706 5.008 1.00 0.00 C ATOM 411 CG ASN A 23 1.935 -1.026 5.985 1.00 0.00 C ATOM 412 OD1 ASN A 23 1.177 -0.139 5.601 1.00 0.00 O ATOM 413 ND2 ASN A 23 1.978 -1.446 7.252 1.00 0.00 N ATOM 0 H ASN A 23 4.824 -1.509 2.851 1.00 0.00 H new ATOM 0 HA ASN A 23 3.823 0.220 5.005 1.00 0.00 H new ATOM 0 HB2 ASN A 23 2.343 -1.984 4.103 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.265 -2.628 5.447 1.00 0.00 H new ATOM 0 HD21 ASN A 23 1.363 -1.026 7.950 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.625 -2.186 7.522 1.00 0.00 H new ATOM 420 N GLN A 24 6.436 -1.243 4.574 1.00 0.00 N ATOM 421 CA GLN A 24 7.719 -1.664 5.100 1.00 0.00 C ATOM 422 C GLN A 24 8.832 -1.231 4.156 1.00 0.00 C ATOM 423 O GLN A 24 9.222 -0.066 4.147 1.00 0.00 O ATOM 424 CB GLN A 24 7.720 -3.180 5.277 1.00 0.00 C ATOM 425 CG GLN A 24 6.914 -3.548 6.520 1.00 0.00 C ATOM 426 CD GLN A 24 7.453 -4.820 7.159 1.00 0.00 C ATOM 427 OE1 GLN A 24 8.653 -5.081 7.111 1.00 0.00 O ATOM 428 NE2 GLN A 24 6.562 -5.612 7.759 1.00 0.00 N ATOM 0 H GLN A 24 6.459 -0.945 3.599 1.00 0.00 H new ATOM 0 HA GLN A 24 7.891 -1.196 6.069 1.00 0.00 H new ATOM 0 HB2 GLN A 24 7.291 -3.660 4.397 1.00 0.00 H new ATOM 0 HB3 GLN A 24 8.743 -3.545 5.372 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.953 -2.730 7.239 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.867 -3.687 6.252 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.576 -5.352 7.772 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.867 -6.477 8.204 1.00 0.00 H new ATOM 437 N PHE A 25 9.343 -2.173 3.360 1.00 0.00 N ATOM 438 CA PHE A 25 10.406 -1.882 2.420 1.00 0.00 C ATOM 439 C PHE A 25 10.235 -0.474 1.866 1.00 0.00 C ATOM 440 O PHE A 25 11.196 0.290 1.801 1.00 0.00 O ATOM 441 CB PHE A 25 10.383 -2.913 1.294 1.00 0.00 C ATOM 442 CG PHE A 25 11.173 -2.494 0.077 1.00 0.00 C ATOM 443 CD1 PHE A 25 10.780 -1.370 -0.659 1.00 0.00 C ATOM 444 CD2 PHE A 25 12.297 -3.230 -0.316 1.00 0.00 C ATOM 445 CE1 PHE A 25 11.511 -0.982 -1.789 1.00 0.00 C ATOM 446 CE2 PHE A 25 13.027 -2.843 -1.446 1.00 0.00 C ATOM 447 CZ PHE A 25 12.634 -1.719 -2.182 1.00 0.00 C ATOM 0 H PHE A 25 9.031 -3.144 3.355 1.00 0.00 H new ATOM 0 HA PHE A 25 11.370 -1.936 2.926 1.00 0.00 H new ATOM 0 HB2 PHE A 25 10.780 -3.857 1.668 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.349 -3.096 1.001 1.00 0.00 H new ATOM 0 HD1 PHE A 25 9.913 -0.802 -0.356 1.00 0.00 H new ATOM 0 HD2 PHE A 25 12.601 -4.096 0.253 1.00 0.00 H new ATOM 0 HE1 PHE A 25 11.208 -0.115 -2.357 1.00 0.00 H new ATOM 0 HE2 PHE A 25 13.893 -3.412 -1.750 1.00 0.00 H new ATOM 0 HZ PHE A 25 13.198 -1.420 -3.054 1.00 0.00 H new ATOM 457 N TRP A 26 9.009 -0.132 1.467 1.00 0.00 N ATOM 458 CA TRP A 26 8.724 1.182 0.925 1.00 0.00 C ATOM 459 C TRP A 26 9.440 2.246 1.743 1.00 0.00 C ATOM 460 O TRP A 26 10.022 3.174 1.185 1.00 0.00 O ATOM 461 CB TRP A 26 7.216 1.417 0.932 1.00 0.00 C ATOM 462 CG TRP A 26 6.660 1.898 2.235 1.00 0.00 C ATOM 463 CD1 TRP A 26 6.014 1.129 3.138 1.00 0.00 C ATOM 464 CD2 TRP A 26 6.686 3.243 2.802 1.00 0.00 C ATOM 465 NE1 TRP A 26 5.641 1.901 4.218 1.00 0.00 N ATOM 466 CE2 TRP A 26 6.031 3.215 4.062 1.00 0.00 C ATOM 467 CE3 TRP A 26 7.196 4.484 2.380 1.00 0.00 C ATOM 468 CZ2 TRP A 26 5.888 4.354 4.861 1.00 0.00 C ATOM 469 CZ3 TRP A 26 7.059 5.632 3.173 1.00 0.00 C ATOM 470 CH2 TRP A 26 6.407 5.571 4.411 1.00 0.00 C ATOM 0 H TRP A 26 8.201 -0.753 1.512 1.00 0.00 H new ATOM 0 HA TRP A 26 9.084 1.241 -0.102 1.00 0.00 H new ATOM 0 HB2 TRP A 26 6.973 2.146 0.159 1.00 0.00 H new ATOM 0 HB3 TRP A 26 6.717 0.487 0.662 1.00 0.00 H new ATOM 0 HD1 TRP A 26 5.819 0.072 3.031 1.00 0.00 H new ATOM 0 HE1 TRP A 26 5.139 1.545 5.031 1.00 0.00 H new ATOM 0 HE3 TRP A 26 7.702 4.554 1.428 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 5.383 4.294 5.814 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 7.460 6.573 2.826 1.00 0.00 H new ATOM 0 HH2 TRP A 26 6.306 6.460 5.015 1.00 0.00 H new ATOM 481 N VAL A 27 9.397 2.110 3.070 1.00 0.00 N ATOM 482 CA VAL A 27 10.040 3.058 3.957 1.00 0.00 C ATOM 483 C VAL A 27 11.401 3.446 3.397 1.00 0.00 C ATOM 484 O VAL A 27 11.760 4.621 3.391 1.00 0.00 O ATOM 485 CB VAL A 27 10.183 2.439 5.345 1.00 0.00 C ATOM 486 CG1 VAL A 27 8.834 1.889 5.798 1.00 0.00 C ATOM 487 CG2 VAL A 27 11.203 1.305 5.293 1.00 0.00 C ATOM 0 H VAL A 27 8.919 1.346 3.547 1.00 0.00 H new ATOM 0 HA VAL A 27 9.431 3.959 4.036 1.00 0.00 H new ATOM 0 HB VAL A 27 10.520 3.200 6.049 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.936 1.447 6.789 1.00 0.00 H new ATOM 0 HG12 VAL A 27 8.105 2.698 5.835 1.00 0.00 H new ATOM 0 HG13 VAL A 27 8.496 1.128 5.094 1.00 0.00 H new ATOM 0 HG21 VAL A 27 11.306 0.862 6.284 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.866 0.544 4.589 1.00 0.00 H new ATOM 0 HG23 VAL A 27 12.167 1.697 4.969 1.00 0.00 H new ATOM 497 N LYS A 28 12.160 2.454 2.925 1.00 0.00 N ATOM 498 CA LYS A 28 13.474 2.698 2.366 1.00 0.00 C ATOM 499 C LYS A 28 13.354 3.557 1.116 1.00 0.00 C ATOM 500 O LYS A 28 14.199 4.413 0.864 1.00 0.00 O ATOM 501 CB LYS A 28 14.144 1.365 2.044 1.00 0.00 C ATOM 502 CG LYS A 28 14.609 0.704 3.338 1.00 0.00 C ATOM 503 CD LYS A 28 15.715 1.544 3.971 1.00 0.00 C ATOM 504 CE LYS A 28 16.687 0.631 4.713 1.00 0.00 C ATOM 505 NZ LYS A 28 18.079 1.047 4.486 1.00 0.00 N ATOM 0 H LYS A 28 11.878 1.474 2.923 1.00 0.00 H new ATOM 0 HA LYS A 28 14.087 3.233 3.091 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.446 0.712 1.520 1.00 0.00 H new ATOM 0 HB3 LYS A 28 14.993 1.524 1.379 1.00 0.00 H new ATOM 0 HG2 LYS A 28 13.772 0.605 4.029 1.00 0.00 H new ATOM 0 HG3 LYS A 28 14.974 -0.303 3.134 1.00 0.00 H new ATOM 0 HD2 LYS A 28 16.244 2.107 3.202 1.00 0.00 H new ATOM 0 HD3 LYS A 28 15.285 2.271 4.660 1.00 0.00 H new ATOM 0 HE2 LYS A 28 16.467 0.651 5.780 1.00 0.00 H new ATOM 0 HE3 LYS A 28 16.552 -0.398 4.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 18.720 0.410 5.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 18.293 1.005 3.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 18.210 2.021 4.827 1.00 0.00 H new ATOM 519 N VAL A 29 12.299 3.326 0.331 1.00 0.00 N ATOM 520 CA VAL A 29 12.073 4.077 -0.888 1.00 0.00 C ATOM 521 C VAL A 29 12.267 5.563 -0.620 1.00 0.00 C ATOM 522 O VAL A 29 12.424 6.348 -1.552 1.00 0.00 O ATOM 523 CB VAL A 29 10.663 3.800 -1.401 1.00 0.00 C ATOM 524 CG1 VAL A 29 10.385 4.671 -2.623 1.00 0.00 C ATOM 525 CG2 VAL A 29 10.544 2.329 -1.789 1.00 0.00 C ATOM 0 H VAL A 29 11.590 2.620 0.526 1.00 0.00 H new ATOM 0 HA VAL A 29 12.789 3.768 -1.649 1.00 0.00 H new ATOM 0 HB VAL A 29 9.940 4.031 -0.618 1.00 0.00 H new ATOM 0 HG11 VAL A 29 9.378 4.473 -2.989 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.471 5.722 -2.348 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.108 4.441 -3.406 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.537 2.130 -2.156 1.00 0.00 H new ATOM 0 HG22 VAL A 29 11.267 2.099 -2.572 1.00 0.00 H new ATOM 0 HG23 VAL A 29 10.743 1.706 -0.917 1.00 0.00 H new ATOM 535 N GLN A 30 12.256 5.947 0.659 1.00 0.00 N ATOM 536 CA GLN A 30 12.429 7.334 1.041 1.00 0.00 C ATOM 537 C GLN A 30 13.881 7.587 1.425 1.00 0.00 C ATOM 538 O GLN A 30 14.447 8.619 1.073 1.00 0.00 O ATOM 539 CB GLN A 30 11.498 7.660 2.205 1.00 0.00 C ATOM 540 CG GLN A 30 12.270 7.564 3.518 1.00 0.00 C ATOM 541 CD GLN A 30 11.329 7.661 4.710 1.00 0.00 C ATOM 542 OE1 GLN A 30 10.136 7.395 4.584 1.00 0.00 O ATOM 543 NE2 GLN A 30 11.869 8.045 5.869 1.00 0.00 N ATOM 0 H GLN A 30 12.128 5.308 1.443 1.00 0.00 H new ATOM 0 HA GLN A 30 12.179 7.980 0.200 1.00 0.00 H new ATOM 0 HB2 GLN A 30 11.086 8.662 2.085 1.00 0.00 H new ATOM 0 HB3 GLN A 30 10.655 6.969 2.215 1.00 0.00 H new ATOM 0 HG2 GLN A 30 12.815 6.621 3.556 1.00 0.00 H new ATOM 0 HG3 GLN A 30 13.010 8.362 3.568 1.00 0.00 H new ATOM 0 HE21 GLN A 30 12.866 8.255 5.923 1.00 0.00 H new ATOM 0 HE22 GLN A 30 11.285 8.128 6.701 1.00 0.00 H new