USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 245 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 Set 1.1: A 13 THR OG1 : rot 117:sc= 0.139 USER MOD Set 1.2: A 15 SER OG : rot 180:sc= -0.312 USER MOD Single : A 12 MET CE :methyl 146:sc= -0.464 (180deg=-3.24) USER MOD Single : A 19 ASN : amide:sc= -2.23 K(o=-2.2,f=-3!) USER MOD Single : A 25 GLN : amide:sc= -2.58 K(o=-2.6,f=-1.3) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.0044) USER MOD ----------------------------------------------------------------- ATOM 32 N ASP A 3 4.405 -3.366 8.263 1.00 0.00 N ATOM 33 CA ASP A 3 5.287 -2.694 7.270 1.00 0.00 C ATOM 34 C ASP A 3 6.122 -3.755 6.553 1.00 0.00 C ATOM 35 O ASP A 3 6.435 -3.630 5.386 1.00 0.00 O ATOM 36 CB ASP A 3 6.211 -1.707 7.986 1.00 0.00 C ATOM 37 CG ASP A 3 5.375 -0.591 8.613 1.00 0.00 C ATOM 38 OD1 ASP A 3 4.215 -0.474 8.256 1.00 0.00 O ATOM 39 OD2 ASP A 3 5.910 0.130 9.441 1.00 0.00 O ATOM 0 HA ASP A 3 4.681 -2.150 6.546 1.00 0.00 H new ATOM 0 HB2 ASP A 3 6.785 -2.222 8.756 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.928 -1.287 7.281 1.00 0.00 H new ATOM 44 N GLU A 4 6.477 -4.804 7.242 1.00 0.00 N ATOM 45 CA GLU A 4 7.276 -5.883 6.597 1.00 0.00 C ATOM 46 C GLU A 4 6.412 -6.580 5.546 1.00 0.00 C ATOM 47 O GLU A 4 6.793 -6.710 4.400 1.00 0.00 O ATOM 48 CB GLU A 4 7.710 -6.901 7.654 1.00 0.00 C ATOM 49 CG GLU A 4 8.810 -7.796 7.080 1.00 0.00 C ATOM 50 CD GLU A 4 10.097 -6.986 6.921 1.00 0.00 C ATOM 51 OE1 GLU A 4 10.234 -5.989 7.610 1.00 0.00 O ATOM 52 OE2 GLU A 4 10.922 -7.377 6.113 1.00 0.00 O ATOM 0 H GLU A 4 6.248 -4.961 8.224 1.00 0.00 H new ATOM 0 HA GLU A 4 8.160 -5.454 6.125 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.073 -6.385 8.543 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.858 -7.507 7.962 1.00 0.00 H new ATOM 0 HG2 GLU A 4 8.982 -8.646 7.740 1.00 0.00 H new ATOM 0 HG3 GLU A 4 8.500 -8.198 6.116 1.00 0.00 H new ATOM 59 N ASP A 5 5.246 -7.022 5.929 1.00 0.00 N ATOM 60 CA ASP A 5 4.351 -7.705 4.954 1.00 0.00 C ATOM 61 C ASP A 5 3.884 -6.695 3.905 1.00 0.00 C ATOM 62 O ASP A 5 3.859 -6.975 2.724 1.00 0.00 O ATOM 63 CB ASP A 5 3.135 -8.273 5.690 1.00 0.00 C ATOM 64 CG ASP A 5 2.423 -9.287 4.794 1.00 0.00 C ATOM 65 OD1 ASP A 5 2.933 -9.562 3.720 1.00 0.00 O ATOM 66 OD2 ASP A 5 1.379 -9.775 5.197 1.00 0.00 O ATOM 0 H ASP A 5 4.874 -6.940 6.875 1.00 0.00 H new ATOM 0 HA ASP A 5 4.892 -8.516 4.467 1.00 0.00 H new ATOM 0 HB2 ASP A 5 3.449 -8.750 6.619 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.452 -7.468 5.960 1.00 0.00 H new ATOM 71 N PHE A 6 3.513 -5.519 4.331 1.00 0.00 N ATOM 72 CA PHE A 6 3.053 -4.482 3.365 1.00 0.00 C ATOM 73 C PHE A 6 4.112 -4.278 2.279 1.00 0.00 C ATOM 74 O PHE A 6 3.857 -4.464 1.105 1.00 0.00 O ATOM 75 CB PHE A 6 2.832 -3.163 4.108 1.00 0.00 C ATOM 76 CG PHE A 6 2.402 -2.097 3.128 1.00 0.00 C ATOM 77 CD1 PHE A 6 3.363 -1.306 2.487 1.00 0.00 C ATOM 78 CD2 PHE A 6 1.042 -1.899 2.862 1.00 0.00 C ATOM 79 CE1 PHE A 6 2.965 -0.317 1.579 1.00 0.00 C ATOM 80 CE2 PHE A 6 0.644 -0.911 1.954 1.00 0.00 C ATOM 81 CZ PHE A 6 1.605 -0.119 1.314 1.00 0.00 C ATOM 0 H PHE A 6 3.509 -5.231 5.309 1.00 0.00 H new ATOM 0 HA PHE A 6 2.121 -4.808 2.903 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.072 -3.291 4.879 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.750 -2.859 4.612 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.412 -1.459 2.693 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.300 -2.508 3.357 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.707 0.292 1.084 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.405 -0.759 1.747 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.297 0.645 0.616 1.00 0.00 H new ATOM 91 N ARG A 7 5.296 -3.888 2.661 1.00 0.00 N ATOM 92 CA ARG A 7 6.365 -3.641 1.652 1.00 0.00 C ATOM 93 C ARG A 7 6.467 -4.832 0.694 1.00 0.00 C ATOM 94 O ARG A 7 6.753 -4.676 -0.477 1.00 0.00 O ATOM 95 CB ARG A 7 7.704 -3.447 2.370 1.00 0.00 C ATOM 96 CG ARG A 7 8.773 -3.027 1.361 1.00 0.00 C ATOM 97 CD ARG A 7 10.112 -2.858 2.077 1.00 0.00 C ATOM 98 NE ARG A 7 10.740 -1.574 1.653 1.00 0.00 N ATOM 99 CZ ARG A 7 10.879 -1.301 0.385 1.00 0.00 C ATOM 100 NH1 ARG A 7 10.463 -2.148 -0.516 1.00 0.00 N ATOM 101 NH2 ARG A 7 11.433 -0.178 0.017 1.00 0.00 N ATOM 0 H ARG A 7 5.571 -3.729 3.630 1.00 0.00 H new ATOM 0 HA ARG A 7 6.120 -2.745 1.081 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.605 -2.688 3.146 1.00 0.00 H new ATOM 0 HB3 ARG A 7 8.000 -4.372 2.864 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.861 -3.777 0.575 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.486 -2.093 0.879 1.00 0.00 H new ATOM 0 HD2 ARG A 7 9.963 -2.864 3.157 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.771 -3.694 1.841 1.00 0.00 H new ATOM 0 HE ARG A 7 11.061 -0.908 2.355 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.028 -3.025 -0.229 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.572 -1.933 -1.507 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.757 0.486 0.721 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.542 0.036 -0.974 1.00 0.00 H new ATOM 115 N ALA A 8 6.243 -6.020 1.182 1.00 0.00 N ATOM 116 CA ALA A 8 6.327 -7.220 0.300 1.00 0.00 C ATOM 117 C ALA A 8 5.165 -7.228 -0.698 1.00 0.00 C ATOM 118 O ALA A 8 5.262 -7.794 -1.769 1.00 0.00 O ATOM 119 CB ALA A 8 6.250 -8.483 1.163 1.00 0.00 C ATOM 0 H ALA A 8 6.005 -6.213 2.155 1.00 0.00 H new ATOM 0 HA ALA A 8 7.269 -7.192 -0.248 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.311 -9.364 0.524 1.00 0.00 H new ATOM 0 HB2 ALA A 8 7.078 -8.491 1.872 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.306 -8.494 1.708 1.00 0.00 H new ATOM 125 N VAL A 9 4.058 -6.630 -0.350 1.00 0.00 N ATOM 126 CA VAL A 9 2.884 -6.640 -1.272 1.00 0.00 C ATOM 127 C VAL A 9 3.029 -5.576 -2.368 1.00 0.00 C ATOM 128 O VAL A 9 2.839 -5.856 -3.535 1.00 0.00 O ATOM 129 CB VAL A 9 1.608 -6.364 -0.474 1.00 0.00 C ATOM 130 CG1 VAL A 9 0.430 -6.210 -1.437 1.00 0.00 C ATOM 131 CG2 VAL A 9 1.338 -7.534 0.476 1.00 0.00 C ATOM 0 H VAL A 9 3.915 -6.136 0.531 1.00 0.00 H new ATOM 0 HA VAL A 9 2.832 -7.621 -1.745 1.00 0.00 H new ATOM 0 HB VAL A 9 1.730 -5.447 0.103 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.480 -6.013 -0.870 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.621 -5.379 -2.116 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.308 -7.128 -2.012 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.429 -7.338 1.045 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.215 -8.450 -0.101 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.178 -7.647 1.161 1.00 0.00 H new ATOM 161 N GLY A 11 5.818 -3.561 -2.621 1.00 0.00 N ATOM 162 CA GLY A 11 7.261 -3.319 -2.903 1.00 0.00 C ATOM 163 C GLY A 11 7.643 -1.902 -2.475 1.00 0.00 C ATOM 164 O GLY A 11 8.632 -1.355 -2.920 1.00 0.00 O ATOM 0 HA2 GLY A 11 7.872 -4.047 -2.369 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.461 -3.454 -3.966 1.00 0.00 H new ATOM 168 N MET A 12 6.870 -1.302 -1.611 1.00 0.00 N ATOM 169 CA MET A 12 7.189 0.083 -1.165 1.00 0.00 C ATOM 170 C MET A 12 6.692 0.282 0.270 1.00 0.00 C ATOM 171 O MET A 12 5.866 -0.462 0.759 1.00 0.00 O ATOM 172 CB MET A 12 6.503 1.092 -2.089 1.00 0.00 C ATOM 173 CG MET A 12 7.162 2.462 -1.927 1.00 0.00 C ATOM 174 SD MET A 12 6.542 3.587 -3.203 1.00 0.00 S ATOM 175 CE MET A 12 4.799 3.540 -2.718 1.00 0.00 C ATOM 0 H MET A 12 6.033 -1.711 -1.196 1.00 0.00 H new ATOM 0 HA MET A 12 8.267 0.237 -1.202 1.00 0.00 H new ATOM 0 HB2 MET A 12 6.577 0.761 -3.125 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.441 1.157 -1.850 1.00 0.00 H new ATOM 0 HG2 MET A 12 6.948 2.865 -0.937 1.00 0.00 H new ATOM 0 HG3 MET A 12 8.245 2.368 -2.006 1.00 0.00 H new ATOM 0 HE1 MET A 12 4.344 4.513 -2.903 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.279 2.780 -3.301 1.00 0.00 H new ATOM 0 HE3 MET A 12 4.723 3.299 -1.658 1.00 0.00 H new ATOM 185 N THR A 13 7.193 1.279 0.947 1.00 0.00 N ATOM 186 CA THR A 13 6.757 1.521 2.352 1.00 0.00 C ATOM 187 C THR A 13 5.397 2.222 2.354 1.00 0.00 C ATOM 188 O THR A 13 5.061 2.945 1.438 1.00 0.00 O ATOM 189 CB THR A 13 7.783 2.410 3.057 1.00 0.00 C ATOM 190 OG1 THR A 13 8.230 3.415 2.157 1.00 0.00 O ATOM 191 CG2 THR A 13 8.974 1.563 3.511 1.00 0.00 C ATOM 0 H THR A 13 7.885 1.936 0.588 1.00 0.00 H new ATOM 0 HA THR A 13 6.676 0.568 2.874 1.00 0.00 H new ATOM 0 HB THR A 13 7.322 2.877 3.928 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.976 4.297 2.500 1.00 0.00 H new ATOM 0 HG21 THR A 13 9.703 2.199 4.013 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.630 0.792 4.200 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.438 1.094 2.644 1.00 0.00 H new ATOM 199 N ARG A 14 4.615 2.016 3.378 1.00 0.00 N ATOM 200 CA ARG A 14 3.280 2.677 3.440 1.00 0.00 C ATOM 201 C ARG A 14 3.462 4.198 3.417 1.00 0.00 C ATOM 202 O ARG A 14 2.609 4.925 2.951 1.00 0.00 O ATOM 203 CB ARG A 14 2.563 2.268 4.730 1.00 0.00 C ATOM 204 CG ARG A 14 2.330 0.755 4.732 1.00 0.00 C ATOM 205 CD ARG A 14 1.396 0.387 5.892 1.00 0.00 C ATOM 206 NE ARG A 14 1.988 0.886 7.166 1.00 0.00 N ATOM 207 CZ ARG A 14 1.254 0.969 8.246 1.00 0.00 C ATOM 208 NH1 ARG A 14 -0.010 0.643 8.209 1.00 0.00 N ATOM 209 NH2 ARG A 14 1.788 1.375 9.366 1.00 0.00 N ATOM 0 H ARG A 14 4.842 1.419 4.174 1.00 0.00 H new ATOM 0 HA ARG A 14 2.683 2.368 2.582 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.159 2.555 5.596 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.611 2.793 4.811 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.892 0.442 3.784 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.279 0.229 4.834 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.411 0.827 5.737 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.259 -0.693 5.938 1.00 0.00 H new ATOM 0 HE ARG A 14 2.969 1.164 7.196 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.429 0.322 7.336 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.579 0.709 9.053 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.776 1.627 9.398 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.217 1.440 10.209 1.00 0.00 H new ATOM 223 N SER A 15 4.569 4.685 3.913 1.00 0.00 N ATOM 224 CA SER A 15 4.780 6.161 3.937 1.00 0.00 C ATOM 225 C SER A 15 4.702 6.696 2.507 1.00 0.00 C ATOM 226 O SER A 15 3.969 7.622 2.218 1.00 0.00 O ATOM 227 CB SER A 15 6.153 6.480 4.529 1.00 0.00 C ATOM 228 OG SER A 15 7.163 6.056 3.623 1.00 0.00 O ATOM 0 H SER A 15 5.331 4.128 4.300 1.00 0.00 H new ATOM 0 HA SER A 15 4.012 6.631 4.551 1.00 0.00 H new ATOM 0 HB2 SER A 15 6.242 7.550 4.716 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.274 5.977 5.489 1.00 0.00 H new ATOM 0 HG SER A 15 8.045 6.260 3.998 1.00 0.00 H new ATOM 234 N ALA A 16 5.446 6.113 1.608 1.00 0.00 N ATOM 235 CA ALA A 16 5.423 6.589 0.198 1.00 0.00 C ATOM 236 C ALA A 16 4.101 6.170 -0.447 1.00 0.00 C ATOM 237 O ALA A 16 3.576 6.846 -1.311 1.00 0.00 O ATOM 238 CB ALA A 16 6.587 5.965 -0.570 1.00 0.00 C ATOM 0 H ALA A 16 6.069 5.327 1.790 1.00 0.00 H new ATOM 0 HA ALA A 16 5.517 7.675 0.173 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.570 6.314 -1.603 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.528 6.256 -0.104 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.494 4.879 -0.552 1.00 0.00 H new ATOM 244 N PHE A 17 3.555 5.059 -0.031 1.00 0.00 N ATOM 245 CA PHE A 17 2.269 4.593 -0.621 1.00 0.00 C ATOM 246 C PHE A 17 1.213 5.688 -0.454 1.00 0.00 C ATOM 247 O PHE A 17 0.352 5.866 -1.292 1.00 0.00 O ATOM 248 CB PHE A 17 1.806 3.323 0.097 1.00 0.00 C ATOM 249 CG PHE A 17 0.795 2.599 -0.761 1.00 0.00 C ATOM 250 CD1 PHE A 17 1.222 1.860 -1.872 1.00 0.00 C ATOM 251 CD2 PHE A 17 -0.567 2.663 -0.445 1.00 0.00 C ATOM 252 CE1 PHE A 17 0.286 1.190 -2.668 1.00 0.00 C ATOM 253 CE2 PHE A 17 -1.503 1.992 -1.241 1.00 0.00 C ATOM 254 CZ PHE A 17 -1.076 1.254 -2.352 1.00 0.00 C ATOM 0 H PHE A 17 3.945 4.454 0.692 1.00 0.00 H new ATOM 0 HA PHE A 17 2.409 4.377 -1.680 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.659 2.675 0.298 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.365 3.578 1.061 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.273 1.807 -2.114 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.896 3.230 0.413 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.615 0.623 -3.527 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -2.554 2.043 -0.998 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.798 0.734 -2.965 1.00 0.00 H new ATOM 264 N ALA A 18 1.278 6.427 0.619 1.00 0.00 N ATOM 265 CA ALA A 18 0.283 7.515 0.834 1.00 0.00 C ATOM 266 C ALA A 18 0.443 8.570 -0.263 1.00 0.00 C ATOM 267 O ALA A 18 -0.406 9.417 -0.453 1.00 0.00 O ATOM 268 CB ALA A 18 0.523 8.161 2.199 1.00 0.00 C ATOM 0 H ALA A 18 1.976 6.325 1.355 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.725 7.101 0.800 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.204 8.957 2.358 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.415 7.410 2.981 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.530 8.577 2.233 1.00 0.00 H new ATOM 274 N ASN A 19 1.534 8.528 -0.979 1.00 0.00 N ATOM 275 CA ASN A 19 1.763 9.531 -2.060 1.00 0.00 C ATOM 276 C ASN A 19 0.715 9.364 -3.168 1.00 0.00 C ATOM 277 O ASN A 19 0.300 10.322 -3.788 1.00 0.00 O ATOM 278 CB ASN A 19 3.159 9.323 -2.650 1.00 0.00 C ATOM 279 CG ASN A 19 4.210 9.508 -1.555 1.00 0.00 C ATOM 280 OD1 ASN A 19 3.919 10.041 -0.502 1.00 0.00 O ATOM 281 ND2 ASN A 19 5.429 9.090 -1.759 1.00 0.00 N ATOM 0 H ASN A 19 2.279 7.841 -0.862 1.00 0.00 H new ATOM 0 HA ASN A 19 1.680 10.534 -1.641 1.00 0.00 H new ATOM 0 HB2 ASN A 19 3.238 8.324 -3.080 1.00 0.00 H new ATOM 0 HB3 ASN A 19 3.333 10.033 -3.459 1.00 0.00 H new ATOM 0 HD21 ASN A 19 6.137 9.211 -1.035 1.00 0.00 H new ATOM 0 HD22 ASN A 19 5.674 8.643 -2.642 1.00 0.00 H new ATOM 288 N LEU A 20 0.294 8.155 -3.430 1.00 0.00 N ATOM 289 CA LEU A 20 -0.722 7.926 -4.504 1.00 0.00 C ATOM 290 C LEU A 20 -2.064 8.549 -4.098 1.00 0.00 C ATOM 291 O LEU A 20 -2.371 8.656 -2.930 1.00 0.00 O ATOM 292 CB LEU A 20 -0.914 6.422 -4.705 1.00 0.00 C ATOM 293 CG LEU A 20 0.446 5.748 -4.889 1.00 0.00 C ATOM 294 CD1 LEU A 20 0.251 4.233 -4.979 1.00 0.00 C ATOM 295 CD2 LEU A 20 1.097 6.253 -6.179 1.00 0.00 C ATOM 0 H LEU A 20 0.609 7.314 -2.947 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.373 8.387 -5.428 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.429 5.994 -3.845 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.542 6.239 -5.577 1.00 0.00 H new ATOM 0 HG LEU A 20 1.088 5.986 -4.041 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.219 3.749 -5.110 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.215 3.871 -4.062 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.390 3.999 -5.829 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.066 5.772 -6.310 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.456 6.014 -7.028 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.233 7.333 -6.120 1.00 0.00 H new ATOM 307 N PRO A 21 -2.862 8.950 -5.057 1.00 0.00 N ATOM 308 CA PRO A 21 -4.194 9.564 -4.787 1.00 0.00 C ATOM 309 C PRO A 21 -4.960 8.819 -3.688 1.00 0.00 C ATOM 310 O PRO A 21 -5.009 7.606 -3.661 1.00 0.00 O ATOM 311 CB PRO A 21 -4.910 9.459 -6.133 1.00 0.00 C ATOM 312 CG PRO A 21 -3.816 9.588 -7.138 1.00 0.00 C ATOM 313 CD PRO A 21 -2.603 8.875 -6.530 1.00 0.00 C ATOM 0 HA PRO A 21 -4.114 10.588 -4.422 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.433 8.508 -6.233 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -5.655 10.246 -6.251 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.101 9.134 -8.087 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -3.593 10.635 -7.340 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -2.529 7.843 -6.873 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.669 9.368 -6.800 1.00 0.00 H new ATOM 321 N LEU A 22 -5.543 9.545 -2.775 1.00 0.00 N ATOM 322 CA LEU A 22 -6.287 8.904 -1.650 1.00 0.00 C ATOM 323 C LEU A 22 -7.295 7.876 -2.178 1.00 0.00 C ATOM 324 O LEU A 22 -7.420 6.791 -1.644 1.00 0.00 O ATOM 325 CB LEU A 22 -7.032 9.989 -0.867 1.00 0.00 C ATOM 326 CG LEU A 22 -7.719 9.366 0.349 1.00 0.00 C ATOM 327 CD1 LEU A 22 -6.662 8.839 1.321 1.00 0.00 C ATOM 328 CD2 LEU A 22 -8.568 10.430 1.050 1.00 0.00 C ATOM 0 H LEU A 22 -5.537 10.565 -2.759 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.576 8.389 -1.004 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.335 10.763 -0.546 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.771 10.471 -1.507 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.355 8.543 0.025 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -7.153 8.395 2.187 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -6.054 8.084 0.823 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -6.025 9.661 1.647 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.060 9.990 1.918 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -7.928 11.251 1.373 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.322 10.808 0.359 1.00 0.00 H new ATOM 340 N TRP A 23 -8.027 8.209 -3.204 1.00 0.00 N ATOM 341 CA TRP A 23 -9.031 7.248 -3.747 1.00 0.00 C ATOM 342 C TRP A 23 -8.330 6.061 -4.419 1.00 0.00 C ATOM 343 O TRP A 23 -8.765 4.931 -4.311 1.00 0.00 O ATOM 344 CB TRP A 23 -9.914 7.965 -4.771 1.00 0.00 C ATOM 345 CG TRP A 23 -9.104 8.301 -5.981 1.00 0.00 C ATOM 346 CD1 TRP A 23 -8.522 9.499 -6.217 1.00 0.00 C ATOM 347 CD2 TRP A 23 -8.777 7.455 -7.120 1.00 0.00 C ATOM 348 NE1 TRP A 23 -7.858 9.442 -7.429 1.00 0.00 N ATOM 349 CE2 TRP A 23 -7.986 8.202 -8.024 1.00 0.00 C ATOM 350 CE3 TRP A 23 -9.086 6.125 -7.454 1.00 0.00 C ATOM 351 CZ2 TRP A 23 -7.518 7.649 -9.217 1.00 0.00 C ATOM 352 CZ3 TRP A 23 -8.618 5.564 -8.653 1.00 0.00 C ATOM 353 CH2 TRP A 23 -7.835 6.325 -9.532 1.00 0.00 C ATOM 0 H TRP A 23 -7.975 9.104 -3.691 1.00 0.00 H new ATOM 0 HA TRP A 23 -9.642 6.874 -2.926 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -10.756 7.330 -5.049 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -10.330 8.873 -4.335 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.568 10.359 -5.566 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -7.338 10.220 -7.834 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -9.688 5.530 -6.783 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -6.916 8.240 -9.891 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -8.862 4.541 -8.899 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -7.477 5.888 -10.452 1.00 0.00 H new ATOM 364 N ARG A 24 -7.261 6.306 -5.124 1.00 0.00 N ATOM 365 CA ARG A 24 -6.548 5.191 -5.815 1.00 0.00 C ATOM 366 C ARG A 24 -6.003 4.184 -4.800 1.00 0.00 C ATOM 367 O ARG A 24 -6.102 2.987 -4.991 1.00 0.00 O ATOM 368 CB ARG A 24 -5.384 5.758 -6.628 1.00 0.00 C ATOM 369 CG ARG A 24 -4.709 4.625 -7.404 1.00 0.00 C ATOM 370 CD ARG A 24 -3.596 5.196 -8.283 1.00 0.00 C ATOM 371 NE ARG A 24 -2.278 4.684 -7.814 1.00 0.00 N ATOM 372 CZ ARG A 24 -1.236 4.764 -8.594 1.00 0.00 C ATOM 373 NH1 ARG A 24 -1.356 5.260 -9.795 1.00 0.00 N ATOM 374 NH2 ARG A 24 -0.074 4.340 -8.176 1.00 0.00 N ATOM 0 H ARG A 24 -6.849 7.230 -5.253 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.255 4.683 -6.471 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.745 6.522 -7.317 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.664 6.240 -5.966 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.298 3.891 -6.711 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -5.443 4.106 -8.021 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.759 4.913 -9.323 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.610 6.285 -8.243 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.191 4.272 -6.885 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.265 5.585 -10.124 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -0.541 5.322 -10.405 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.019 3.946 -7.240 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.741 4.402 -8.786 1.00 0.00 H new ATOM 388 N GLN A 25 -5.415 4.646 -3.731 1.00 0.00 N ATOM 389 CA GLN A 25 -4.860 3.696 -2.722 1.00 0.00 C ATOM 390 C GLN A 25 -5.924 2.662 -2.343 1.00 0.00 C ATOM 391 O GLN A 25 -5.639 1.486 -2.227 1.00 0.00 O ATOM 392 CB GLN A 25 -4.413 4.465 -1.479 1.00 0.00 C ATOM 393 CG GLN A 25 -3.274 5.422 -1.855 1.00 0.00 C ATOM 394 CD GLN A 25 -2.951 6.320 -0.661 1.00 0.00 C ATOM 395 OE1 GLN A 25 -2.385 7.384 -0.819 1.00 0.00 O ATOM 396 NE2 GLN A 25 -3.289 5.931 0.538 1.00 0.00 N ATOM 0 H GLN A 25 -5.294 5.635 -3.512 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.000 3.180 -3.149 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.251 5.025 -1.063 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.080 3.770 -0.708 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.390 4.856 -2.148 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.562 6.029 -2.713 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.764 5.038 0.669 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.078 6.520 1.344 1.00 0.00 H new ATOM 405 N GLN A 26 -7.149 3.075 -2.159 1.00 0.00 N ATOM 406 CA GLN A 26 -8.216 2.087 -1.826 1.00 0.00 C ATOM 407 C GLN A 26 -8.418 1.167 -3.030 1.00 0.00 C ATOM 408 O GLN A 26 -8.651 -0.018 -2.893 1.00 0.00 O ATOM 409 CB GLN A 26 -9.527 2.814 -1.516 1.00 0.00 C ATOM 410 CG GLN A 26 -9.363 3.656 -0.249 1.00 0.00 C ATOM 411 CD GLN A 26 -10.656 4.429 0.024 1.00 0.00 C ATOM 412 OE1 GLN A 26 -11.473 4.603 -0.859 1.00 0.00 O ATOM 413 NE2 GLN A 26 -10.878 4.903 1.220 1.00 0.00 N ATOM 0 H GLN A 26 -7.456 4.046 -2.224 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.920 1.508 -0.951 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -9.807 3.452 -2.354 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -10.332 2.091 -1.382 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -9.126 3.013 0.599 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.530 4.350 -0.366 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -10.193 4.757 1.962 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -11.737 5.419 1.413 1.00 0.00 H new ATOM 422 N ASN A 27 -8.320 1.710 -4.211 1.00 0.00 N ATOM 423 CA ASN A 27 -8.484 0.881 -5.439 1.00 0.00 C ATOM 424 C ASN A 27 -7.409 -0.210 -5.466 1.00 0.00 C ATOM 425 O ASN A 27 -7.702 -1.378 -5.626 1.00 0.00 O ATOM 426 CB ASN A 27 -8.333 1.776 -6.673 1.00 0.00 C ATOM 427 CG ASN A 27 -8.802 1.023 -7.919 1.00 0.00 C ATOM 428 OD1 ASN A 27 -9.969 0.715 -8.052 1.00 0.00 O ATOM 429 ND2 ASN A 27 -7.935 0.714 -8.845 1.00 0.00 N ATOM 0 H ASN A 27 -8.132 2.698 -4.380 1.00 0.00 H new ATOM 0 HA ASN A 27 -9.470 0.417 -5.440 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -8.917 2.688 -6.546 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -7.292 2.078 -6.790 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.238 0.214 -9.681 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.955 0.973 -8.733 1.00 0.00 H new ATOM 436 N LEU A 28 -6.168 0.165 -5.316 1.00 0.00 N ATOM 437 CA LEU A 28 -5.072 -0.847 -5.322 1.00 0.00 C ATOM 438 C LEU A 28 -5.136 -1.706 -4.056 1.00 0.00 C ATOM 439 O LEU A 28 -4.774 -2.866 -4.067 1.00 0.00 O ATOM 440 CB LEU A 28 -3.719 -0.131 -5.357 1.00 0.00 C ATOM 441 CG LEU A 28 -3.689 0.882 -6.502 1.00 0.00 C ATOM 442 CD1 LEU A 28 -2.286 1.486 -6.602 1.00 0.00 C ATOM 443 CD2 LEU A 28 -4.033 0.179 -7.818 1.00 0.00 C ATOM 0 H LEU A 28 -5.865 1.131 -5.189 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.188 -1.483 -6.200 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.543 0.376 -4.408 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.917 -0.858 -5.484 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.418 1.670 -6.311 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.258 2.209 -7.417 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.037 1.985 -5.665 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.562 0.694 -6.795 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.011 0.902 -8.633 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.304 -0.608 -8.011 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.029 -0.258 -7.747 1.00 0.00 H new ATOM 455 N ARG A 29 -5.565 -1.145 -2.959 1.00 0.00 N ATOM 456 CA ARG A 29 -5.632 -1.939 -1.698 1.00 0.00 C ATOM 457 C ARG A 29 -6.929 -2.752 -1.640 1.00 0.00 C ATOM 458 O ARG A 29 -6.917 -3.921 -1.312 1.00 0.00 O ATOM 459 CB ARG A 29 -5.555 -0.992 -0.498 1.00 0.00 C ATOM 460 CG ARG A 29 -4.144 -0.405 -0.408 1.00 0.00 C ATOM 461 CD ARG A 29 -4.028 0.467 0.843 1.00 0.00 C ATOM 462 NE ARG A 29 -4.973 1.613 0.734 1.00 0.00 N ATOM 463 CZ ARG A 29 -5.261 2.328 1.787 1.00 0.00 C ATOM 464 NH1 ARG A 29 -4.721 2.042 2.941 1.00 0.00 N ATOM 465 NH2 ARG A 29 -6.090 3.330 1.686 1.00 0.00 N ATOM 0 H ARG A 29 -5.871 -0.175 -2.880 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.792 -2.633 -1.672 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.288 -0.192 -0.603 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.798 -1.528 0.419 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.407 -1.208 -0.373 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.929 0.187 -1.297 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.253 -0.121 1.732 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.007 0.832 0.952 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.396 1.840 -0.166 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.073 1.259 3.021 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -4.947 2.602 3.763 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.512 3.554 0.785 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -6.316 3.890 2.508 1.00 0.00 H new ATOM 479 N ARG A 30 -8.048 -2.156 -1.954 1.00 0.00 N ATOM 480 CA ARG A 30 -9.324 -2.926 -1.904 1.00 0.00 C ATOM 481 C ARG A 30 -9.234 -4.103 -2.877 1.00 0.00 C ATOM 482 O ARG A 30 -9.609 -5.215 -2.559 1.00 0.00 O ATOM 483 CB ARG A 30 -10.497 -2.020 -2.288 1.00 0.00 C ATOM 484 CG ARG A 30 -11.814 -2.759 -2.039 1.00 0.00 C ATOM 485 CD ARG A 30 -12.988 -1.837 -2.367 1.00 0.00 C ATOM 486 NE ARG A 30 -12.919 -0.622 -1.506 1.00 0.00 N ATOM 487 CZ ARG A 30 -13.627 0.433 -1.804 1.00 0.00 C ATOM 488 NH1 ARG A 30 -14.392 0.430 -2.861 1.00 0.00 N ATOM 489 NH2 ARG A 30 -13.567 1.492 -1.044 1.00 0.00 N ATOM 0 H ARG A 30 -8.134 -1.181 -2.240 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.487 -3.298 -0.893 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.467 -1.101 -1.703 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.421 -1.733 -3.337 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -11.861 -3.657 -2.655 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -11.871 -3.082 -0.999 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -12.959 -1.553 -3.419 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -13.931 -2.359 -2.204 1.00 0.00 H new ATOM 0 HE ARG A 30 -12.317 -0.615 -0.682 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -14.437 -0.398 -3.455 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -14.945 1.255 -3.093 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -12.968 1.494 -0.219 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -14.120 2.318 -1.275 1.00 0.00 H new ATOM 503 N GLU A 31 -8.729 -3.871 -4.058 1.00 0.00 N ATOM 504 CA GLU A 31 -8.594 -4.982 -5.043 1.00 0.00 C ATOM 505 C GLU A 31 -7.606 -6.016 -4.499 1.00 0.00 C ATOM 506 O GLU A 31 -7.512 -7.122 -4.991 1.00 0.00 O ATOM 507 CB GLU A 31 -8.055 -4.428 -6.367 1.00 0.00 C ATOM 508 CG GLU A 31 -9.131 -3.585 -7.053 1.00 0.00 C ATOM 509 CD GLU A 31 -8.579 -3.031 -8.368 1.00 0.00 C ATOM 510 OE1 GLU A 31 -7.390 -3.180 -8.600 1.00 0.00 O ATOM 511 OE2 GLU A 31 -9.355 -2.468 -9.123 1.00 0.00 O ATOM 0 H GLU A 31 -8.404 -2.961 -4.383 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.567 -5.444 -5.207 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.168 -3.822 -6.184 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.752 -5.248 -7.018 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -10.017 -4.191 -7.244 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -9.439 -2.767 -6.401 1.00 0.00 H new ATOM 518 N ARG A 32 -6.855 -5.651 -3.495 1.00 0.00 N ATOM 519 CA ARG A 32 -5.857 -6.600 -2.922 1.00 0.00 C ATOM 520 C ARG A 32 -6.480 -7.410 -1.780 1.00 0.00 C ATOM 521 O ARG A 32 -5.912 -8.382 -1.323 1.00 0.00 O ATOM 522 CB ARG A 32 -4.660 -5.808 -2.393 1.00 0.00 C ATOM 523 CG ARG A 32 -3.448 -6.733 -2.279 1.00 0.00 C ATOM 524 CD ARG A 32 -2.790 -6.882 -3.651 1.00 0.00 C ATOM 525 NE ARG A 32 -2.476 -8.317 -3.896 1.00 0.00 N ATOM 526 CZ ARG A 32 -1.819 -9.004 -3.002 1.00 0.00 C ATOM 527 NH1 ARG A 32 -1.429 -8.432 -1.896 1.00 0.00 N ATOM 528 NH2 ARG A 32 -1.551 -10.264 -3.215 1.00 0.00 N ATOM 0 H ARG A 32 -6.889 -4.736 -3.046 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.534 -7.290 -3.702 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.435 -4.977 -3.062 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -4.896 -5.378 -1.419 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -2.733 -6.327 -1.563 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.756 -7.709 -1.903 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.455 -6.506 -4.428 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.878 -6.286 -3.696 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.775 -8.763 -4.763 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.638 -7.447 -1.730 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.916 -8.969 -1.197 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.855 -10.711 -4.080 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.037 -10.801 -2.516 1.00 0.00 H new ATOM 542 N GLY A 33 -7.636 -7.027 -1.312 1.00 0.00 N ATOM 543 CA GLY A 33 -8.274 -7.790 -0.198 1.00 0.00 C ATOM 544 C GLY A 33 -7.879 -7.177 1.148 1.00 0.00 C ATOM 545 O GLY A 33 -8.291 -7.638 2.194 1.00 0.00 O ATOM 0 H GLY A 33 -8.165 -6.223 -1.649 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -9.358 -7.775 -0.310 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.964 -8.834 -0.237 1.00 0.00 H new