USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 225 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 8 LYS NZ :NH3+ 166:sc= -0.0318 (180deg=-0.397) USER MOD Single : A 12 ASN : amide:sc= -0.0341 K(o=-0.034,f=-1.9!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc=-0.00702 X(o=-0.007,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot -103:sc= 0.156 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 90:sc= 1.35 USER MOD ----------------------------------------------------------------- ATOM 59 N PRO A 6 2.537 -50.809 4.892 1.00 0.00 N ATOM 60 CA PRO A 6 1.562 -49.923 5.549 1.00 0.00 C ATOM 61 C PRO A 6 1.699 -48.490 5.052 1.00 0.00 C ATOM 62 O PRO A 6 0.787 -47.677 5.206 1.00 0.00 O ATOM 63 CB PRO A 6 1.885 -50.065 7.036 1.00 0.00 C ATOM 64 CG PRO A 6 3.297 -50.542 7.071 1.00 0.00 C ATOM 65 CD PRO A 6 3.445 -51.425 5.858 1.00 0.00 C ATOM 0 HA PRO A 6 0.527 -50.188 5.334 1.00 0.00 H new ATOM 0 HB2 PRO A 6 1.775 -49.114 7.558 1.00 0.00 H new ATOM 0 HB3 PRO A 6 1.215 -50.775 7.521 1.00 0.00 H new ATOM 0 HG2 PRO A 6 3.996 -49.706 7.038 1.00 0.00 H new ATOM 0 HG3 PRO A 6 3.504 -51.094 7.988 1.00 0.00 H new ATOM 0 HD2 PRO A 6 4.472 -51.441 5.493 1.00 0.00 H new ATOM 0 HD3 PRO A 6 3.167 -52.457 6.073 1.00 0.00 H new ATOM 73 N ALA A 7 2.832 -48.201 4.418 1.00 0.00 N ATOM 74 CA ALA A 7 3.088 -46.888 3.851 1.00 0.00 C ATOM 75 C ALA A 7 2.014 -46.563 2.824 1.00 0.00 C ATOM 76 O ALA A 7 1.662 -45.402 2.614 1.00 0.00 O ATOM 77 CB ALA A 7 4.453 -46.896 3.172 1.00 0.00 C ATOM 0 H ALA A 7 3.592 -48.868 4.285 1.00 0.00 H new ATOM 0 HA ALA A 7 3.074 -46.136 4.640 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.652 -45.914 2.744 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.223 -47.135 3.906 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.461 -47.645 2.380 1.00 0.00 H new ATOM 83 N LYS A 8 1.508 -47.609 2.179 1.00 0.00 N ATOM 84 CA LYS A 8 0.479 -47.475 1.155 1.00 0.00 C ATOM 85 C LYS A 8 -0.844 -47.021 1.766 1.00 0.00 C ATOM 86 O LYS A 8 -1.637 -46.339 1.115 1.00 0.00 O ATOM 87 CB LYS A 8 0.306 -48.817 0.441 1.00 0.00 C ATOM 88 CG LYS A 8 -0.422 -49.836 1.317 1.00 0.00 C ATOM 89 CD LYS A 8 -1.916 -49.878 0.989 1.00 0.00 C ATOM 90 CE LYS A 8 -2.619 -51.061 1.664 1.00 0.00 C ATOM 91 NZ LYS A 8 -1.923 -51.485 2.913 1.00 0.00 N ATOM 0 H LYS A 8 1.799 -48.571 2.351 1.00 0.00 H new ATOM 0 HA LYS A 8 0.789 -46.716 0.436 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.252 -48.668 -0.483 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.284 -49.210 0.163 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.014 -50.824 1.169 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.284 -49.581 2.368 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.384 -48.947 1.310 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.048 -49.946 -0.091 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.648 -50.786 1.897 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.663 -51.901 0.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.544 -52.115 3.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.047 -51.989 2.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.692 -50.647 3.484 1.00 0.00 H new ATOM 105 N ALA A 9 -1.081 -47.411 3.013 1.00 0.00 N ATOM 106 CA ALA A 9 -2.314 -47.055 3.709 1.00 0.00 C ATOM 107 C ALA A 9 -2.372 -45.557 3.982 1.00 0.00 C ATOM 108 O ALA A 9 -3.445 -44.954 3.952 1.00 0.00 O ATOM 109 CB ALA A 9 -2.407 -47.824 5.025 1.00 0.00 C ATOM 0 H ALA A 9 -0.435 -47.975 3.565 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.157 -47.321 3.071 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.329 -47.554 5.540 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.405 -48.895 4.822 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -1.553 -47.573 5.654 1.00 0.00 H new ATOM 115 N ALA A 10 -1.217 -44.961 4.258 1.00 0.00 N ATOM 116 CA ALA A 10 -1.145 -43.531 4.549 1.00 0.00 C ATOM 117 C ALA A 10 -1.080 -42.715 3.262 1.00 0.00 C ATOM 118 O ALA A 10 -1.831 -41.756 3.088 1.00 0.00 O ATOM 119 CB ALA A 10 0.080 -43.239 5.411 1.00 0.00 C ATOM 0 H ALA A 10 -0.319 -45.443 4.287 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.047 -43.245 5.091 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.128 -42.171 5.625 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.007 -43.793 6.347 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.981 -43.544 4.878 1.00 0.00 H new ATOM 125 N PHE A 11 -0.174 -43.095 2.368 1.00 0.00 N ATOM 126 CA PHE A 11 -0.007 -42.390 1.099 1.00 0.00 C ATOM 127 C PHE A 11 -1.324 -42.342 0.335 1.00 0.00 C ATOM 128 O PHE A 11 -1.630 -41.354 -0.333 1.00 0.00 O ATOM 129 CB PHE A 11 1.061 -43.089 0.255 1.00 0.00 C ATOM 130 CG PHE A 11 1.509 -42.290 -0.962 1.00 0.00 C ATOM 131 CD1 PHE A 11 1.085 -40.977 -1.144 1.00 0.00 C ATOM 132 CD2 PHE A 11 2.354 -42.872 -1.903 1.00 0.00 C ATOM 133 CE1 PHE A 11 1.501 -40.257 -2.252 1.00 0.00 C ATOM 134 CE2 PHE A 11 2.766 -42.148 -3.010 1.00 0.00 C ATOM 135 CZ PHE A 11 2.340 -40.843 -3.184 1.00 0.00 C ATOM 0 H PHE A 11 0.456 -43.886 2.497 1.00 0.00 H new ATOM 0 HA PHE A 11 0.309 -41.368 1.307 1.00 0.00 H new ATOM 0 HB2 PHE A 11 1.929 -43.294 0.882 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.674 -44.052 -0.078 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.429 -40.518 -0.419 1.00 0.00 H new ATOM 0 HD2 PHE A 11 2.689 -43.890 -1.770 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.171 -39.238 -2.389 1.00 0.00 H new ATOM 0 HE2 PHE A 11 3.421 -42.603 -3.738 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.663 -40.281 -4.048 1.00 0.00 H new ATOM 145 N ASN A 12 -2.094 -43.420 0.427 1.00 0.00 N ATOM 146 CA ASN A 12 -3.376 -43.512 -0.267 1.00 0.00 C ATOM 147 C ASN A 12 -4.403 -42.555 0.333 1.00 0.00 C ATOM 148 O ASN A 12 -5.282 -42.061 -0.373 1.00 0.00 O ATOM 149 CB ASN A 12 -3.903 -44.941 -0.192 1.00 0.00 C ATOM 150 CG ASN A 12 -5.043 -45.130 -1.184 1.00 0.00 C ATOM 151 OD1 ASN A 12 -5.202 -44.345 -2.119 1.00 0.00 O ATOM 152 ND2 ASN A 12 -5.841 -46.172 -0.981 1.00 0.00 N ATOM 0 H ASN A 12 -1.853 -44.245 0.976 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.216 -43.231 -1.308 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.100 -45.645 -0.410 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -4.250 -45.156 0.819 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -6.622 -46.347 -1.613 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -5.673 -46.797 -0.193 1.00 0.00 H new ATOM 159 N SER A 13 -4.301 -42.301 1.634 1.00 0.00 N ATOM 160 CA SER A 13 -5.242 -41.411 2.310 1.00 0.00 C ATOM 161 C SER A 13 -4.739 -39.975 2.297 1.00 0.00 C ATOM 162 O SER A 13 -5.512 -39.042 2.087 1.00 0.00 O ATOM 163 CB SER A 13 -5.458 -41.864 3.747 1.00 0.00 C ATOM 164 OG SER A 13 -6.759 -41.501 4.189 1.00 0.00 O ATOM 0 H SER A 13 -3.581 -42.696 2.239 1.00 0.00 H new ATOM 0 HA SER A 13 -6.189 -41.453 1.772 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.331 -42.944 3.818 1.00 0.00 H new ATOM 0 HB3 SER A 13 -4.707 -41.412 4.395 1.00 0.00 H new ATOM 0 HG SER A 13 -6.885 -41.800 5.114 1.00 0.00 H new ATOM 170 N LEU A 14 -3.443 -39.798 2.522 1.00 0.00 N ATOM 171 CA LEU A 14 -2.849 -38.463 2.533 1.00 0.00 C ATOM 172 C LEU A 14 -3.185 -37.725 1.242 1.00 0.00 C ATOM 173 O LEU A 14 -3.202 -36.495 1.207 1.00 0.00 O ATOM 174 CB LEU A 14 -1.335 -38.562 2.705 1.00 0.00 C ATOM 175 CG LEU A 14 -0.743 -37.234 3.180 1.00 0.00 C ATOM 176 CD1 LEU A 14 -1.135 -36.942 4.628 1.00 0.00 C ATOM 177 CD2 LEU A 14 0.781 -37.218 3.026 1.00 0.00 C ATOM 0 H LEU A 14 -2.784 -40.557 2.699 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.262 -37.903 3.372 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.099 -39.346 3.424 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.877 -38.849 1.758 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.157 -36.448 2.548 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.700 -35.992 4.938 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.221 -36.887 4.707 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.764 -37.739 5.273 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.172 -36.261 3.372 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.215 -38.023 3.619 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.042 -37.359 1.977 1.00 0.00 H new ATOM 189 N GLN A 15 -3.460 -38.484 0.188 1.00 0.00 N ATOM 190 CA GLN A 15 -3.808 -37.906 -1.106 1.00 0.00 C ATOM 191 C GLN A 15 -5.318 -37.683 -1.211 1.00 0.00 C ATOM 192 O GLN A 15 -5.805 -37.146 -2.206 1.00 0.00 O ATOM 193 CB GLN A 15 -3.340 -38.829 -2.228 1.00 0.00 C ATOM 194 CG GLN A 15 -3.038 -38.047 -3.501 1.00 0.00 C ATOM 195 CD GLN A 15 -2.971 -38.990 -4.696 1.00 0.00 C ATOM 196 OE1 GLN A 15 -3.639 -38.776 -5.707 1.00 0.00 O ATOM 197 NE2 GLN A 15 -2.161 -40.036 -4.579 1.00 0.00 N ATOM 0 H GLN A 15 -3.449 -39.504 0.203 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.309 -36.941 -1.200 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.448 -39.368 -1.910 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -4.108 -39.576 -2.431 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.809 -37.294 -3.665 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.092 -37.516 -3.394 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.626 -40.173 -3.721 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.074 -40.702 -5.347 1.00 0.00 H new ATOM 206 N ALA A 16 -6.056 -38.097 -0.180 1.00 0.00 N ATOM 207 CA ALA A 16 -7.505 -37.943 -0.154 1.00 0.00 C ATOM 208 C ALA A 16 -7.899 -36.710 0.653 1.00 0.00 C ATOM 209 O ALA A 16 -9.006 -36.191 0.510 1.00 0.00 O ATOM 210 CB ALA A 16 -8.140 -39.189 0.461 1.00 0.00 C ATOM 0 H ALA A 16 -5.668 -38.544 0.651 1.00 0.00 H new ATOM 0 HA ALA A 16 -7.863 -37.817 -1.176 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -9.224 -39.073 0.480 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -7.879 -40.063 -0.136 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -7.771 -39.321 1.478 1.00 0.00 H new ATOM 216 N SER A 17 -6.990 -36.248 1.510 1.00 0.00 N ATOM 217 CA SER A 17 -7.247 -35.082 2.349 1.00 0.00 C ATOM 218 C SER A 17 -6.336 -33.919 1.963 1.00 0.00 C ATOM 219 O SER A 17 -6.791 -32.785 1.809 1.00 0.00 O ATOM 220 CB SER A 17 -7.021 -35.446 3.813 1.00 0.00 C ATOM 221 OG SER A 17 -6.906 -34.272 4.603 1.00 0.00 O ATOM 0 H SER A 17 -6.068 -36.665 1.641 1.00 0.00 H new ATOM 0 HA SER A 17 -8.281 -34.772 2.201 1.00 0.00 H new ATOM 0 HB2 SER A 17 -7.849 -36.056 4.175 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.117 -36.047 3.909 1.00 0.00 H new ATOM 0 HG SER A 17 -6.763 -34.521 5.540 1.00 0.00 H new ATOM 227 N ALA A 18 -5.046 -34.205 1.821 1.00 0.00 N ATOM 228 CA ALA A 18 -4.057 -33.187 1.468 1.00 0.00 C ATOM 229 C ALA A 18 -4.540 -32.313 0.315 1.00 0.00 C ATOM 230 O ALA A 18 -4.150 -31.150 0.206 1.00 0.00 O ATOM 231 CB ALA A 18 -2.738 -33.855 1.090 1.00 0.00 C ATOM 0 H ALA A 18 -4.657 -35.140 1.946 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.910 -32.547 2.338 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.005 -33.092 0.828 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.370 -34.437 1.935 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.896 -34.515 0.237 1.00 0.00 H new ATOM 237 N THR A 19 -5.381 -32.871 -0.552 1.00 0.00 N ATOM 238 CA THR A 19 -5.893 -32.123 -1.696 1.00 0.00 C ATOM 239 C THR A 19 -6.664 -30.898 -1.230 1.00 0.00 C ATOM 240 O THR A 19 -6.439 -29.791 -1.721 1.00 0.00 O ATOM 241 CB THR A 19 -6.784 -33.016 -2.557 1.00 0.00 C ATOM 242 OG1 THR A 19 -6.691 -34.362 -2.118 1.00 0.00 O ATOM 243 CG2 THR A 19 -6.392 -32.919 -4.031 1.00 0.00 C ATOM 0 H THR A 19 -5.720 -33.831 -0.485 1.00 0.00 H new ATOM 0 HA THR A 19 -5.048 -31.790 -2.298 1.00 0.00 H new ATOM 0 HB THR A 19 -7.814 -32.674 -2.453 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.117 -34.867 -2.731 1.00 0.00 H new ATOM 0 HG21 THR A 19 -7.041 -33.564 -4.623 1.00 0.00 H new ATOM 0 HG22 THR A 19 -6.499 -31.888 -4.369 1.00 0.00 H new ATOM 0 HG23 THR A 19 -5.356 -33.236 -4.154 1.00 0.00 H new ATOM 251 N GLU A 20 -7.566 -31.091 -0.276 1.00 0.00 N ATOM 252 CA GLU A 20 -8.354 -30.000 0.257 1.00 0.00 C ATOM 253 C GLU A 20 -7.450 -28.933 0.878 1.00 0.00 C ATOM 254 O GLU A 20 -7.885 -27.807 1.118 1.00 0.00 O ATOM 255 CB GLU A 20 -9.315 -30.551 1.308 1.00 0.00 C ATOM 256 CG GLU A 20 -10.667 -30.946 0.705 1.00 0.00 C ATOM 257 CD GLU A 20 -10.475 -31.776 -0.560 1.00 0.00 C ATOM 258 OE1 GLU A 20 -10.378 -33.017 -0.449 1.00 0.00 O ATOM 259 OE2 GLU A 20 -10.421 -31.184 -1.658 1.00 0.00 O ATOM 0 H GLU A 20 -7.767 -31.999 0.143 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.918 -29.535 -0.552 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.866 -31.420 1.789 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.470 -29.802 2.084 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -11.243 -31.515 1.435 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -11.243 -30.050 0.473 1.00 0.00 H new ATOM 266 N TYR A 21 -6.191 -29.292 1.145 1.00 0.00 N ATOM 267 CA TYR A 21 -5.240 -28.367 1.744 1.00 0.00 C ATOM 268 C TYR A 21 -4.484 -27.583 0.673 1.00 0.00 C ATOM 269 O TYR A 21 -3.852 -26.573 0.973 1.00 0.00 O ATOM 270 CB TYR A 21 -4.250 -29.145 2.613 1.00 0.00 C ATOM 271 CG TYR A 21 -4.888 -29.858 3.793 1.00 0.00 C ATOM 272 CD1 TYR A 21 -6.263 -29.819 3.995 1.00 0.00 C ATOM 273 CD2 TYR A 21 -4.087 -30.559 4.679 1.00 0.00 C ATOM 274 CE1 TYR A 21 -6.825 -30.478 5.076 1.00 0.00 C ATOM 275 CE2 TYR A 21 -4.653 -31.217 5.759 1.00 0.00 C ATOM 276 CZ TYR A 21 -6.018 -31.174 5.953 1.00 0.00 C ATOM 277 OH TYR A 21 -6.576 -31.830 7.029 1.00 0.00 O ATOM 0 H TYR A 21 -5.812 -30.219 0.953 1.00 0.00 H new ATOM 0 HA TYR A 21 -5.791 -27.655 2.359 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -3.737 -29.880 1.992 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -3.491 -28.457 2.985 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -6.894 -29.274 3.308 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -3.018 -30.593 4.528 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -7.893 -30.447 5.232 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -4.026 -31.763 6.448 1.00 0.00 H new ATOM 0 HH TYR A 21 -5.869 -32.271 7.546 1.00 0.00 H new ATOM 287 N ILE A 22 -4.553 -28.033 -0.581 1.00 0.00 N ATOM 288 CA ILE A 22 -3.879 -27.361 -1.678 1.00 0.00 C ATOM 289 C ILE A 22 -4.077 -25.840 -1.595 1.00 0.00 C ATOM 290 O ILE A 22 -3.242 -25.075 -2.076 1.00 0.00 O ATOM 291 CB ILE A 22 -4.429 -27.944 -2.985 1.00 0.00 C ATOM 292 CG1 ILE A 22 -3.715 -29.275 -3.317 1.00 0.00 C ATOM 293 CG2 ILE A 22 -4.291 -26.969 -4.150 1.00 0.00 C ATOM 294 CD1 ILE A 22 -2.299 -29.029 -3.859 1.00 0.00 C ATOM 0 H ILE A 22 -5.074 -28.866 -0.857 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.803 -27.527 -1.629 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.493 -28.129 -2.838 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.661 -29.894 -2.422 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.297 -29.829 -4.053 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.693 -27.424 -5.055 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.842 -26.055 -3.927 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.238 -26.730 -4.301 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -1.824 -29.984 -4.083 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -2.356 -28.431 -4.768 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -1.710 -28.497 -3.111 1.00 0.00 H new ATOM 306 N GLY A 23 -5.182 -25.409 -0.991 1.00 0.00 N ATOM 307 CA GLY A 23 -5.474 -23.984 -0.860 1.00 0.00 C ATOM 308 C GLY A 23 -5.085 -23.456 0.517 1.00 0.00 C ATOM 309 O GLY A 23 -4.423 -22.425 0.631 1.00 0.00 O ATOM 0 H GLY A 23 -5.888 -26.024 -0.586 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.936 -23.429 -1.629 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.537 -23.813 -1.029 1.00 0.00 H new ATOM 313 N TYR A 24 -5.510 -24.159 1.561 1.00 0.00 N ATOM 314 CA TYR A 24 -5.218 -23.752 2.939 1.00 0.00 C ATOM 315 C TYR A 24 -4.264 -24.743 3.606 1.00 0.00 C ATOM 316 O TYR A 24 -4.485 -25.160 4.744 1.00 0.00 O ATOM 317 CB TYR A 24 -6.515 -23.644 3.756 1.00 0.00 C ATOM 318 CG TYR A 24 -7.693 -24.358 3.132 1.00 0.00 C ATOM 319 CD1 TYR A 24 -8.293 -23.842 1.995 1.00 0.00 C ATOM 320 CD2 TYR A 24 -8.174 -25.529 3.693 1.00 0.00 C ATOM 321 CE1 TYR A 24 -9.370 -24.494 1.421 1.00 0.00 C ATOM 322 CE2 TYR A 24 -9.252 -26.180 3.117 1.00 0.00 C ATOM 323 CZ TYR A 24 -9.845 -25.660 1.985 1.00 0.00 C ATOM 324 OH TYR A 24 -10.917 -26.308 1.415 1.00 0.00 O ATOM 0 H TYR A 24 -6.059 -25.015 1.484 1.00 0.00 H new ATOM 0 HA TYR A 24 -4.739 -22.774 2.907 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -6.341 -24.052 4.752 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -6.766 -22.591 3.883 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -7.919 -22.929 1.556 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -7.709 -25.934 4.579 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -9.837 -24.091 0.534 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -9.628 -27.094 3.553 1.00 0.00 H new ATOM 0 HH TYR A 24 -11.126 -27.113 1.933 1.00 0.00 H new ATOM 334 N ALA A 25 -3.198 -25.118 2.899 1.00 0.00 N ATOM 335 CA ALA A 25 -2.216 -26.060 3.438 1.00 0.00 C ATOM 336 C ALA A 25 -1.271 -25.346 4.396 1.00 0.00 C ATOM 337 O ALA A 25 -0.907 -25.885 5.441 1.00 0.00 O ATOM 338 CB ALA A 25 -1.408 -26.698 2.302 1.00 0.00 C ATOM 0 H ALA A 25 -2.993 -24.786 1.957 1.00 0.00 H new ATOM 0 HA ALA A 25 -2.751 -26.842 3.977 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.682 -27.396 2.719 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.082 -27.232 1.632 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.885 -25.920 1.746 1.00 0.00 H new ATOM 344 N TRP A 26 -0.878 -24.131 4.034 1.00 0.00 N ATOM 345 CA TRP A 26 0.021 -23.336 4.850 1.00 0.00 C ATOM 346 C TRP A 26 -0.568 -23.126 6.239 1.00 0.00 C ATOM 347 O TRP A 26 0.096 -23.363 7.248 1.00 0.00 O ATOM 348 CB TRP A 26 0.248 -21.994 4.172 1.00 0.00 C ATOM 349 CG TRP A 26 1.419 -22.006 3.238 1.00 0.00 C ATOM 350 CD1 TRP A 26 1.417 -21.646 1.918 1.00 0.00 C ATOM 351 CD2 TRP A 26 2.773 -22.398 3.549 1.00 0.00 C ATOM 352 NE1 TRP A 26 2.681 -21.796 1.419 1.00 0.00 N ATOM 353 CE2 TRP A 26 3.529 -22.251 2.380 1.00 0.00 C ATOM 354 CE3 TRP A 26 3.415 -22.857 4.700 1.00 0.00 C ATOM 355 CZ2 TRP A 26 4.882 -22.545 2.336 1.00 0.00 C ATOM 356 CZ3 TRP A 26 4.769 -23.155 4.664 1.00 0.00 C ATOM 357 CH2 TRP A 26 5.497 -23.000 3.491 1.00 0.00 C ATOM 0 H TRP A 26 -1.173 -23.674 3.171 1.00 0.00 H new ATOM 0 HA TRP A 26 0.971 -23.860 4.957 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -0.649 -21.715 3.619 1.00 0.00 H new ATOM 0 HB3 TRP A 26 0.404 -21.229 4.933 1.00 0.00 H new ATOM 0 HD1 TRP A 26 0.558 -21.300 1.362 1.00 0.00 H new ATOM 0 HE1 TRP A 26 2.951 -21.594 0.456 1.00 0.00 H new ATOM 0 HE3 TRP A 26 2.858 -22.980 5.617 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 5.445 -22.422 1.422 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 5.262 -23.511 5.556 1.00 0.00 H new ATOM 0 HH2 TRP A 26 6.551 -23.236 3.479 1.00 0.00 H new ATOM 368 N ALA A 27 -1.818 -22.681 6.282 1.00 0.00 N ATOM 369 CA ALA A 27 -2.502 -22.436 7.547 1.00 0.00 C ATOM 370 C ALA A 27 -2.666 -23.737 8.321 1.00 0.00 C ATOM 371 O ALA A 27 -2.529 -23.762 9.544 1.00 0.00 O ATOM 372 CB ALA A 27 -3.867 -21.810 7.284 1.00 0.00 C ATOM 0 H ALA A 27 -2.380 -22.482 5.454 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.902 -21.749 8.144 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.373 -21.629 8.232 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.738 -20.865 6.756 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.467 -22.487 6.676 1.00 0.00 H new ATOM 378 N MET A 28 -2.953 -24.820 7.604 1.00 0.00 N ATOM 379 CA MET A 28 -3.126 -26.121 8.226 1.00 0.00 C ATOM 380 C MET A 28 -1.805 -26.561 8.837 1.00 0.00 C ATOM 381 O MET A 28 -1.772 -27.190 9.894 1.00 0.00 O ATOM 382 CB MET A 28 -3.589 -27.124 7.165 1.00 0.00 C ATOM 383 CG MET A 28 -4.050 -28.463 7.749 1.00 0.00 C ATOM 384 SD MET A 28 -5.012 -28.310 9.268 1.00 0.00 S ATOM 385 CE MET A 28 -6.656 -28.006 8.599 1.00 0.00 C ATOM 0 H MET A 28 -3.070 -24.818 6.591 1.00 0.00 H new ATOM 0 HA MET A 28 -3.877 -26.068 9.014 1.00 0.00 H new ATOM 0 HB2 MET A 28 -4.407 -26.685 6.594 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.773 -27.304 6.466 1.00 0.00 H new ATOM 0 HG2 MET A 28 -4.649 -28.986 7.003 1.00 0.00 H new ATOM 0 HG3 MET A 28 -3.175 -29.082 7.946 1.00 0.00 H new ATOM 0 HE1 MET A 28 -7.366 -27.889 9.418 1.00 0.00 H new ATOM 0 HE2 MET A 28 -6.642 -27.097 7.998 1.00 0.00 H new ATOM 0 HE3 MET A 28 -6.957 -28.848 7.976 1.00 0.00 H new ATOM 395 N VAL A 29 -0.713 -26.206 8.163 1.00 0.00 N ATOM 396 CA VAL A 29 0.625 -26.539 8.635 1.00 0.00 C ATOM 397 C VAL A 29 0.949 -25.698 9.860 1.00 0.00 C ATOM 398 O VAL A 29 1.409 -26.214 10.879 1.00 0.00 O ATOM 399 CB VAL A 29 1.644 -26.278 7.528 1.00 0.00 C ATOM 400 CG1 VAL A 29 3.060 -26.579 8.009 1.00 0.00 C ATOM 401 CG2 VAL A 29 1.313 -27.109 6.292 1.00 0.00 C ATOM 0 H VAL A 29 -0.731 -25.686 7.286 1.00 0.00 H new ATOM 0 HA VAL A 29 0.667 -27.594 8.905 1.00 0.00 H new ATOM 0 HB VAL A 29 1.593 -25.222 7.262 1.00 0.00 H new ATOM 0 HG11 VAL A 29 3.767 -26.385 7.202 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.298 -25.942 8.861 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.128 -27.625 8.308 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.049 -26.911 5.513 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.333 -28.168 6.549 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.320 -26.842 5.930 1.00 0.00 H new ATOM 411 N VAL A 30 0.689 -24.398 9.756 1.00 0.00 N ATOM 412 CA VAL A 30 0.933 -23.476 10.857 1.00 0.00 C ATOM 413 C VAL A 30 0.158 -23.937 12.081 1.00 0.00 C ATOM 414 O VAL A 30 0.688 -23.975 13.191 1.00 0.00 O ATOM 415 CB VAL A 30 0.508 -22.067 10.454 1.00 0.00 C ATOM 416 CG1 VAL A 30 0.619 -21.104 11.633 1.00 0.00 C ATOM 417 CG2 VAL A 30 1.345 -21.572 9.280 1.00 0.00 C ATOM 0 H VAL A 30 0.308 -23.960 8.917 1.00 0.00 H new ATOM 0 HA VAL A 30 1.996 -23.462 11.096 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.537 -22.104 10.145 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.310 -20.107 11.319 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.026 -21.445 12.443 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.652 -21.071 11.980 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.028 -20.566 9.006 1.00 0.00 H new ATOM 0 HG22 VAL A 30 2.397 -21.556 9.564 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.209 -22.239 8.429 1.00 0.00 H new ATOM 427 N VAL A 31 -1.099 -24.308 11.864 1.00 0.00 N ATOM 428 CA VAL A 31 -1.954 -24.796 12.937 1.00 0.00 C ATOM 429 C VAL A 31 -1.241 -25.943 13.653 1.00 0.00 C ATOM 430 O VAL A 31 -0.981 -25.885 14.854 1.00 0.00 O ATOM 431 CB VAL A 31 -3.307 -25.237 12.333 1.00 0.00 C ATOM 432 CG1 VAL A 31 -3.804 -26.575 12.891 1.00 0.00 C ATOM 433 CG2 VAL A 31 -4.360 -24.155 12.558 1.00 0.00 C ATOM 0 H VAL A 31 -1.549 -24.279 10.949 1.00 0.00 H new ATOM 0 HA VAL A 31 -2.153 -24.015 13.671 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.143 -25.380 11.265 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.757 -26.830 12.429 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.074 -27.354 12.672 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.934 -26.493 13.970 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -5.309 -24.476 12.129 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.485 -23.985 13.627 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -4.039 -23.230 12.079 1.00 0.00 H new ATOM 443 N ILE A 32 -0.927 -26.978 12.885 1.00 0.00 N ATOM 444 CA ILE A 32 -0.240 -28.151 13.399 1.00 0.00 C ATOM 445 C ILE A 32 1.013 -27.727 14.166 1.00 0.00 C ATOM 446 O ILE A 32 1.269 -28.210 15.269 1.00 0.00 O ATOM 447 CB ILE A 32 0.120 -29.058 12.221 1.00 0.00 C ATOM 448 CG1 ILE A 32 -1.124 -29.751 11.677 1.00 0.00 C ATOM 449 CG2 ILE A 32 1.174 -30.100 12.599 1.00 0.00 C ATOM 450 CD1 ILE A 32 -0.804 -30.513 10.397 1.00 0.00 C ATOM 0 H ILE A 32 -1.142 -27.026 11.889 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.885 -28.696 14.088 1.00 0.00 H new ATOM 0 HB ILE A 32 0.545 -28.421 11.446 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -1.519 -30.438 12.425 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -1.901 -29.012 11.481 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.399 -30.721 11.732 1.00 0.00 H new ATOM 0 HG22 ILE A 32 2.082 -29.596 12.929 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.793 -30.726 13.406 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.707 -30.999 10.028 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.432 -29.819 9.644 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.044 -31.267 10.603 1.00 0.00 H new ATOM 462 N VAL A 33 1.795 -26.832 13.568 1.00 0.00 N ATOM 463 CA VAL A 33 3.019 -26.353 14.177 1.00 0.00 C ATOM 464 C VAL A 33 2.726 -25.576 15.456 1.00 0.00 C ATOM 465 O VAL A 33 3.183 -25.945 16.537 1.00 0.00 O ATOM 466 CB VAL A 33 3.764 -25.465 13.190 1.00 0.00 C ATOM 467 CG1 VAL A 33 5.089 -25.012 13.782 1.00 0.00 C ATOM 468 CG2 VAL A 33 3.990 -26.198 11.870 1.00 0.00 C ATOM 0 H VAL A 33 1.595 -26.425 12.655 1.00 0.00 H new ATOM 0 HA VAL A 33 3.637 -27.213 14.436 1.00 0.00 H new ATOM 0 HB VAL A 33 3.154 -24.584 12.991 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.610 -24.378 13.065 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.905 -24.449 14.697 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.703 -25.884 14.009 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.524 -25.546 11.179 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.579 -27.097 12.049 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.028 -26.475 11.438 1.00 0.00 H new ATOM 478 N GLY A 34 1.971 -24.491 15.324 1.00 0.00 N ATOM 479 CA GLY A 34 1.625 -23.647 16.464 1.00 0.00 C ATOM 480 C GLY A 34 0.992 -24.460 17.590 1.00 0.00 C ATOM 481 O GLY A 34 1.154 -24.133 18.766 1.00 0.00 O ATOM 0 H GLY A 34 1.585 -24.173 14.435 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.521 -23.148 16.833 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.934 -22.867 16.144 1.00 0.00 H new ATOM 485 N ALA A 35 0.266 -25.511 17.228 1.00 0.00 N ATOM 486 CA ALA A 35 -0.398 -26.357 18.215 1.00 0.00 C ATOM 487 C ALA A 35 0.563 -27.399 18.775 1.00 0.00 C ATOM 488 O ALA A 35 0.467 -27.780 19.942 1.00 0.00 O ATOM 489 CB ALA A 35 -1.600 -27.050 17.581 1.00 0.00 C ATOM 0 H ALA A 35 0.122 -25.798 16.260 1.00 0.00 H new ATOM 0 HA ALA A 35 -0.735 -25.724 19.036 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -2.090 -27.680 18.323 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -2.304 -26.300 17.220 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -1.266 -27.666 16.746 1.00 0.00 H new ATOM 495 N THR A 36 1.487 -27.862 17.941 1.00 0.00 N ATOM 496 CA THR A 36 2.460 -28.866 18.360 1.00 0.00 C ATOM 497 C THR A 36 3.649 -28.207 19.048 1.00 0.00 C ATOM 498 O THR A 36 3.966 -28.521 20.195 1.00 0.00 O ATOM 499 CB THR A 36 2.937 -29.665 17.150 1.00 0.00 C ATOM 500 OG1 THR A 36 1.837 -30.314 16.533 1.00 0.00 O ATOM 501 CG2 THR A 36 3.988 -30.695 17.559 1.00 0.00 C ATOM 0 H THR A 36 1.584 -27.559 16.972 1.00 0.00 H new ATOM 0 HA THR A 36 1.979 -29.540 19.069 1.00 0.00 H new ATOM 0 HB THR A 36 3.391 -28.974 16.440 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.450 -29.725 15.852 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.313 -31.252 16.680 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.844 -30.185 18.002 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.559 -31.384 18.287 1.00 0.00 H new