USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 176 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 3 THR OG1 : rot 38:sc= 0.179 USER MOD Set 1.2: A 6 HIS : no HE2:sc= -2.6 K(o=-2.4,f=-3) USER MOD Set 2.1: A 1 ASN : amide:sc= 0.19 K(o=0.24,f=-3.1!) USER MOD Set 2.2: A 4 THR OG1 : rot -140:sc= 0.0515 USER MOD Single : A 1 ASN N :NH3+ 170:sc= 0.158 (180deg=0.126) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.0124 X(o=-0.012,f=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -9.703 -7.924 -0.083 1.00 0.00 N ATOM 2 CA ASN A 1 -9.160 -7.114 -1.187 1.00 0.00 C ATOM 3 C ASN A 1 -7.721 -6.692 -0.869 1.00 0.00 C ATOM 4 O ASN A 1 -7.540 -5.764 -0.084 1.00 0.00 O ATOM 5 CB ASN A 1 -9.997 -5.841 -1.398 1.00 0.00 C ATOM 6 CG ASN A 1 -11.388 -6.123 -1.958 1.00 0.00 C ATOM 7 OD1 ASN A 1 -11.894 -7.240 -1.870 1.00 0.00 O ATOM 8 ND2 ASN A 1 -12.007 -5.092 -2.533 1.00 0.00 N ATOM 0 H1 ASN A 1 -10.724 -8.063 -0.224 1.00 0.00 H new ATOM 0 H2 ASN A 1 -9.227 -8.848 -0.064 1.00 0.00 H new ATOM 0 H3 ASN A 1 -9.542 -7.433 0.820 1.00 0.00 H new ATOM 0 HA ASN A 1 -9.189 -7.723 -2.090 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -10.094 -5.316 -0.448 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -9.467 -5.174 -2.078 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -12.942 -5.212 -2.924 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -11.546 -4.183 -2.582 1.00 0.00 H new ATOM 17 N SER A 2 -6.701 -7.337 -1.462 1.00 0.00 N ATOM 18 CA SER A 2 -5.300 -7.001 -1.219 1.00 0.00 C ATOM 19 C SER A 2 -4.993 -5.525 -1.520 1.00 0.00 C ATOM 20 O SER A 2 -4.158 -4.925 -0.844 1.00 0.00 O ATOM 21 CB SER A 2 -4.434 -7.910 -2.102 1.00 0.00 C ATOM 22 OG SER A 2 -3.063 -7.649 -1.880 1.00 0.00 O ATOM 0 H SER A 2 -6.832 -8.104 -2.121 1.00 0.00 H new ATOM 0 HA SER A 2 -5.080 -7.156 -0.163 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.652 -8.955 -1.883 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.677 -7.747 -3.152 1.00 0.00 H new ATOM 0 HG SER A 2 -2.522 -8.236 -2.448 1.00 0.00 H new ATOM 28 N THR A 3 -5.646 -4.943 -2.531 1.00 0.00 N ATOM 29 CA THR A 3 -5.293 -3.623 -3.030 1.00 0.00 C ATOM 30 C THR A 3 -6.031 -2.524 -2.279 1.00 0.00 C ATOM 31 O THR A 3 -5.430 -1.499 -1.959 1.00 0.00 O ATOM 32 CB THR A 3 -5.579 -3.578 -4.540 1.00 0.00 C ATOM 33 OG1 THR A 3 -5.070 -2.366 -5.059 1.00 0.00 O ATOM 34 CG2 THR A 3 -7.076 -3.659 -4.877 1.00 0.00 C ATOM 0 H THR A 3 -6.429 -5.376 -3.020 1.00 0.00 H new ATOM 0 HA THR A 3 -4.232 -3.442 -2.861 1.00 0.00 H new ATOM 0 HB THR A 3 -5.098 -4.449 -4.984 1.00 0.00 H new ATOM 0 HG1 THR A 3 -4.224 -2.149 -4.614 1.00 0.00 H new ATOM 0 HG21 THR A 3 -7.208 -3.622 -5.958 1.00 0.00 H new ATOM 0 HG22 THR A 3 -7.485 -4.593 -4.493 1.00 0.00 H new ATOM 0 HG23 THR A 3 -7.598 -2.819 -4.419 1.00 0.00 H new ATOM 42 N THR A 4 -7.308 -2.740 -1.955 1.00 0.00 N ATOM 43 CA THR A 4 -8.032 -1.825 -1.087 1.00 0.00 C ATOM 44 C THR A 4 -7.396 -1.870 0.303 1.00 0.00 C ATOM 45 O THR A 4 -7.375 -0.859 1.003 1.00 0.00 O ATOM 46 CB THR A 4 -9.516 -2.219 -1.025 1.00 0.00 C ATOM 47 OG1 THR A 4 -9.993 -2.538 -2.318 1.00 0.00 O ATOM 48 CG2 THR A 4 -10.346 -1.057 -0.469 1.00 0.00 C ATOM 0 H THR A 4 -7.854 -3.537 -2.281 1.00 0.00 H new ATOM 0 HA THR A 4 -7.974 -0.809 -1.478 1.00 0.00 H new ATOM 0 HB THR A 4 -9.612 -3.088 -0.374 1.00 0.00 H new ATOM 0 HG1 THR A 4 -10.898 -2.180 -2.430 1.00 0.00 H new ATOM 0 HG21 THR A 4 -11.396 -1.346 -0.429 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.999 -0.810 0.534 1.00 0.00 H new ATOM 0 HG23 THR A 4 -10.234 -0.187 -1.116 1.00 0.00 H new ATOM 56 N PHE A 5 -6.837 -3.030 0.675 1.00 0.00 N ATOM 57 CA PHE A 5 -6.086 -3.171 1.904 1.00 0.00 C ATOM 58 C PHE A 5 -4.864 -2.278 1.894 1.00 0.00 C ATOM 59 O PHE A 5 -4.710 -1.475 2.817 1.00 0.00 O ATOM 60 CB PHE A 5 -5.724 -4.646 2.153 1.00 0.00 C ATOM 61 CG PHE A 5 -4.692 -4.756 3.261 1.00 0.00 C ATOM 62 CD1 PHE A 5 -5.058 -4.316 4.547 1.00 0.00 C ATOM 63 CD2 PHE A 5 -3.324 -4.845 2.928 1.00 0.00 C ATOM 64 CE1 PHE A 5 -4.082 -3.936 5.477 1.00 0.00 C ATOM 65 CE2 PHE A 5 -2.348 -4.470 3.862 1.00 0.00 C ATOM 66 CZ PHE A 5 -2.721 -4.022 5.140 1.00 0.00 C ATOM 0 H PHE A 5 -6.899 -3.887 0.126 1.00 0.00 H new ATOM 0 HA PHE A 5 -6.713 -2.847 2.735 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -6.619 -5.206 2.424 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -5.334 -5.091 1.238 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -6.102 -4.271 4.819 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -3.028 -5.202 1.953 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.376 -3.577 6.452 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.302 -4.526 3.597 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.965 -3.745 5.860 1.00 0.00 H new ATOM 76 N HIS A 6 -3.993 -2.407 0.895 1.00 0.00 N ATOM 77 CA HIS A 6 -2.683 -1.794 1.108 1.00 0.00 C ATOM 78 C HIS A 6 -2.715 -0.276 0.949 1.00 0.00 C ATOM 79 O HIS A 6 -1.831 0.419 1.428 1.00 0.00 O ATOM 80 CB HIS A 6 -1.578 -2.350 0.212 1.00 0.00 C ATOM 81 CG HIS A 6 -1.940 -2.485 -1.239 1.00 0.00 C ATOM 82 ND1 HIS A 6 -1.526 -3.574 -2.005 1.00 0.00 N ATOM 83 CD2 HIS A 6 -2.418 -1.516 -2.068 1.00 0.00 C ATOM 84 CE1 HIS A 6 -1.739 -3.200 -3.270 1.00 0.00 C ATOM 85 NE2 HIS A 6 -2.273 -1.968 -3.364 1.00 0.00 N ATOM 0 H HIS A 6 -4.145 -2.884 0.007 1.00 0.00 H new ATOM 0 HA HIS A 6 -2.444 -2.054 2.139 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -0.705 -1.702 0.294 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -1.284 -3.329 0.590 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -1.145 -4.460 -1.673 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -2.835 -0.566 -1.766 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -1.508 -3.819 -4.124 1.00 0.00 H new ATOM 94 N GLN A 7 -3.790 0.230 0.374 1.00 0.00 N ATOM 95 CA GLN A 7 -4.207 1.606 0.270 1.00 0.00 C ATOM 96 C GLN A 7 -4.231 2.268 1.661 1.00 0.00 C ATOM 97 O GLN A 7 -4.462 3.459 1.753 1.00 0.00 O ATOM 98 CB GLN A 7 -5.635 1.638 -0.355 1.00 0.00 C ATOM 99 CG GLN A 7 -5.635 2.693 -1.419 1.00 0.00 C ATOM 100 CD GLN A 7 -7.011 2.985 -2.005 1.00 0.00 C ATOM 101 OE1 GLN A 7 -7.205 2.891 -3.214 1.00 0.00 O ATOM 102 NE2 GLN A 7 -7.966 3.352 -1.152 1.00 0.00 N ATOM 0 H GLN A 7 -4.463 -0.387 -0.080 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.506 2.157 -0.357 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.891 0.666 -0.778 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.382 1.861 0.407 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.226 3.614 -1.003 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -4.968 2.383 -2.223 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.762 3.417 -0.155 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.902 3.568 -1.496 1.00 0.00 H new ATOM 111 N ALA A 8 -4.192 1.496 2.748 1.00 0.00 N ATOM 112 CA ALA A 8 -4.185 1.924 4.130 1.00 0.00 C ATOM 113 C ALA A 8 -2.904 1.665 4.883 1.00 0.00 C ATOM 114 O ALA A 8 -3.028 1.369 6.071 1.00 0.00 O ATOM 115 CB ALA A 8 -5.297 1.135 4.810 1.00 0.00 C ATOM 0 H ALA A 8 -4.162 0.480 2.669 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.311 3.007 4.141 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.347 1.411 5.863 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.249 1.360 4.330 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.091 0.068 4.724 1.00 0.00 H new ATOM 121 N LEU A 9 -1.707 1.689 4.284 1.00 0.00 N ATOM 122 CA LEU A 9 -0.643 1.025 5.038 1.00 0.00 C ATOM 123 C LEU A 9 -0.369 1.819 6.302 1.00 0.00 C ATOM 124 O LEU A 9 -0.342 1.299 7.414 1.00 0.00 O ATOM 125 CB LEU A 9 0.627 0.840 4.203 1.00 0.00 C ATOM 126 CG LEU A 9 0.808 -0.567 3.591 1.00 0.00 C ATOM 127 CD1 LEU A 9 1.654 -1.513 4.439 1.00 0.00 C ATOM 128 CD2 LEU A 9 -0.464 -1.374 3.419 1.00 0.00 C ATOM 0 H LEU A 9 -1.466 2.108 3.386 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.975 0.022 5.305 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.623 1.573 3.396 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.491 1.061 4.830 1.00 0.00 H new ATOM 0 HG LEU A 9 1.264 -0.293 2.640 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.732 -2.478 3.939 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.650 -1.091 4.571 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.185 -1.646 5.414 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.224 -2.343 2.982 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.936 -1.521 4.390 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.148 -0.839 2.760 1.00 0.00 H new ATOM 140 N LEU A 10 -0.273 3.108 6.045 1.00 0.00 N ATOM 141 CA LEU A 10 -0.300 4.216 6.982 1.00 0.00 C ATOM 142 C LEU A 10 -1.102 5.400 6.418 1.00 0.00 C ATOM 143 O LEU A 10 -1.105 6.466 7.029 1.00 0.00 O ATOM 144 CB LEU A 10 1.145 4.667 7.261 1.00 0.00 C ATOM 145 CG LEU A 10 2.090 3.525 7.671 1.00 0.00 C ATOM 146 CD1 LEU A 10 3.538 4.034 7.664 1.00 0.00 C ATOM 147 CD2 LEU A 10 1.769 3.020 9.084 1.00 0.00 C ATOM 0 H LEU A 10 -0.164 3.438 5.086 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.782 3.884 7.902 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.542 5.150 6.369 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.134 5.417 8.052 1.00 0.00 H new ATOM 0 HG LEU A 10 1.959 2.709 6.960 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.209 3.226 7.954 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.797 4.379 6.663 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.637 4.859 8.369 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.453 2.213 9.346 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.881 3.837 9.797 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.744 2.651 9.114 1.00 0.00 H new ATOM 159 N ASP A 11 -1.759 5.217 5.261 1.00 0.00 N ATOM 160 CA ASP A 11 -2.309 6.306 4.427 1.00 0.00 C ATOM 161 C ASP A 11 -2.828 5.741 3.089 1.00 0.00 C ATOM 162 O ASP A 11 -2.304 4.723 2.647 1.00 0.00 O ATOM 163 CB ASP A 11 -1.208 7.334 4.131 1.00 0.00 C ATOM 164 CG ASP A 11 -1.615 8.491 3.221 1.00 0.00 C ATOM 165 OD1 ASP A 11 -1.511 8.367 2.001 1.00 0.00 O ATOM 166 OD2 ASP A 11 -2.039 9.625 3.844 1.00 0.00 O ATOM 0 H ASP A 11 -1.928 4.291 4.869 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.129 6.778 4.967 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -0.856 7.745 5.077 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.364 6.816 3.675 1.00 0.00 H new ATOM 172 N PRO A 12 -3.785 6.410 2.410 1.00 0.00 N ATOM 173 CA PRO A 12 -4.123 6.244 0.992 1.00 0.00 C ATOM 174 C PRO A 12 -3.010 5.767 0.082 1.00 0.00 C ATOM 175 O PRO A 12 -3.200 4.688 -0.480 1.00 0.00 O ATOM 176 CB PRO A 12 -4.703 7.602 0.600 1.00 0.00 C ATOM 177 CG PRO A 12 -5.540 7.930 1.832 1.00 0.00 C ATOM 178 CD PRO A 12 -4.693 7.397 2.986 1.00 0.00 C ATOM 0 HA PRO A 12 -4.825 5.420 0.861 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.926 8.345 0.420 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.307 7.546 -0.306 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.717 9.002 1.924 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.517 7.448 1.794 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.137 8.203 3.464 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.322 6.945 3.753 1.00 0.00 H new ATOM 186 N ARG A 13 -1.898 6.478 -0.144 1.00 0.00 N ATOM 187 CA ARG A 13 -0.915 5.792 -0.967 1.00 0.00 C ATOM 188 C ARG A 13 0.527 6.075 -0.563 1.00 0.00 C ATOM 189 O ARG A 13 1.434 6.194 -1.385 1.00 0.00 O ATOM 190 CB ARG A 13 -1.186 6.028 -2.467 1.00 0.00 C ATOM 191 CG ARG A 13 -2.489 6.727 -2.887 1.00 0.00 C ATOM 192 CD ARG A 13 -2.498 8.238 -2.602 1.00 0.00 C ATOM 193 NE ARG A 13 -1.318 8.898 -3.164 1.00 0.00 N ATOM 194 CZ ARG A 13 -0.801 10.043 -2.693 1.00 0.00 C ATOM 195 NH1 ARG A 13 -1.477 10.805 -1.820 1.00 0.00 N ATOM 196 NH2 ARG A 13 0.417 10.421 -3.094 1.00 0.00 N ATOM 0 H ARG A 13 -1.675 7.416 0.188 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.039 4.725 -0.781 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.356 6.613 -2.863 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.158 5.058 -2.963 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.650 6.566 -3.953 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.325 6.262 -2.364 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.400 8.683 -3.023 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.532 8.406 -1.526 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.860 8.460 -3.963 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.402 10.517 -1.502 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.065 11.672 -1.474 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.941 9.841 -3.750 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.823 11.289 -2.744 1.00 0.00 H new ATOM 210 N VAL A 14 0.718 5.958 0.750 1.00 0.00 N ATOM 211 CA VAL A 14 1.982 5.495 1.311 1.00 0.00 C ATOM 212 C VAL A 14 2.213 4.056 0.834 1.00 0.00 C ATOM 213 O VAL A 14 3.340 3.592 0.750 1.00 0.00 O ATOM 214 CB VAL A 14 1.922 5.555 2.821 1.00 0.00 C ATOM 215 CG1 VAL A 14 0.880 4.591 3.348 1.00 0.00 C ATOM 216 CG2 VAL A 14 3.273 5.163 3.409 1.00 0.00 C ATOM 0 H VAL A 14 0.007 6.180 1.447 1.00 0.00 H new ATOM 0 HA VAL A 14 2.806 6.128 0.981 1.00 0.00 H new ATOM 0 HB VAL A 14 1.663 6.574 3.110 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.850 4.647 4.436 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.097 4.855 2.944 1.00 0.00 H new ATOM 0 HG13 VAL A 14 1.136 3.576 3.044 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.223 5.208 4.497 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.524 4.149 3.099 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.039 5.852 3.052 1.00 0.00 H new ATOM 226 N ARG A 15 1.114 3.363 0.527 1.00 0.00 N ATOM 227 CA ARG A 15 1.045 2.014 -0.020 1.00 0.00 C ATOM 228 C ARG A 15 2.129 1.805 -1.101 1.00 0.00 C ATOM 229 O ARG A 15 2.725 0.734 -1.163 1.00 0.00 O ATOM 230 CB ARG A 15 -0.372 1.753 -0.582 1.00 0.00 C ATOM 231 CG ARG A 15 -0.724 2.511 -1.851 1.00 0.00 C ATOM 232 CD ARG A 15 -0.593 1.679 -3.128 1.00 0.00 C ATOM 233 NE ARG A 15 -1.910 1.485 -3.755 1.00 0.00 N ATOM 234 CZ ARG A 15 -2.500 2.331 -4.617 1.00 0.00 C ATOM 235 NH1 ARG A 15 -1.857 3.418 -5.068 1.00 0.00 N ATOM 236 NH2 ARG A 15 -3.751 2.086 -5.028 1.00 0.00 N ATOM 0 H ARG A 15 0.185 3.762 0.665 1.00 0.00 H new ATOM 0 HA ARG A 15 1.239 1.295 0.776 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.475 0.686 -0.777 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.101 2.009 0.187 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.748 2.877 -1.771 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.078 3.385 -1.931 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.079 2.178 -3.827 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.149 0.711 -2.894 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.419 0.635 -3.515 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.905 3.613 -4.757 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.320 4.050 -5.722 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.248 1.263 -4.687 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.207 2.722 -5.682 1.00 0.00 H new ATOM 250 N GLY A 16 2.433 2.831 -1.913 1.00 0.00 N ATOM 251 CA GLY A 16 3.449 2.797 -2.959 1.00 0.00 C ATOM 252 C GLY A 16 4.865 2.539 -2.421 1.00 0.00 C ATOM 253 O GLY A 16 5.646 1.857 -3.083 1.00 0.00 O ATOM 0 H GLY A 16 1.959 3.732 -1.851 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.194 2.019 -3.679 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.439 3.745 -3.497 1.00 0.00 H new ATOM 257 N LEU A 17 5.205 3.048 -1.228 1.00 0.00 N ATOM 258 CA LEU A 17 6.483 2.909 -0.565 1.00 0.00 C ATOM 259 C LEU A 17 6.607 1.544 0.092 1.00 0.00 C ATOM 260 O LEU A 17 7.535 1.332 0.873 1.00 0.00 O ATOM 261 CB LEU A 17 6.593 3.922 0.571 1.00 0.00 C ATOM 262 CG LEU A 17 6.869 5.353 0.143 1.00 0.00 C ATOM 263 CD1 LEU A 17 5.597 5.915 -0.455 1.00 0.00 C ATOM 264 CD2 LEU A 17 7.287 6.164 1.370 1.00 0.00 C ATOM 0 H LEU A 17 4.546 3.599 -0.678 1.00 0.00 H new ATOM 0 HA LEU A 17 7.253 3.055 -1.323 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.665 3.904 1.142 1.00 0.00 H new ATOM 0 HB3 LEU A 17 7.388 3.602 1.245 1.00 0.00 H new ATOM 0 HG LEU A 17 7.670 5.396 -0.595 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.767 6.944 -0.771 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.303 5.314 -1.316 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.803 5.892 0.291 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.488 7.194 1.074 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.484 6.148 2.107 1.00 0.00 H new ATOM 0 HD23 LEU A 17 8.187 5.729 1.804 1.00 0.00 H new ATOM 276 N TYR A 18 5.660 0.642 -0.180 1.00 0.00 N ATOM 277 CA TYR A 18 5.388 -0.385 0.810 1.00 0.00 C ATOM 278 C TYR A 18 5.294 -1.771 0.216 1.00 0.00 C ATOM 279 O TYR A 18 4.782 -2.680 0.869 1.00 0.00 O ATOM 280 CB TYR A 18 4.076 0.037 1.514 1.00 0.00 C ATOM 281 CG TYR A 18 4.211 0.179 3.009 1.00 0.00 C ATOM 282 CD1 TYR A 18 5.180 -0.566 3.700 1.00 0.00 C ATOM 283 CD2 TYR A 18 3.819 1.425 3.524 1.00 0.00 C ATOM 284 CE1 TYR A 18 5.948 0.056 4.693 1.00 0.00 C ATOM 285 CE2 TYR A 18 4.538 2.026 4.561 1.00 0.00 C ATOM 286 CZ TYR A 18 5.628 1.351 5.135 1.00 0.00 C ATOM 287 OH TYR A 18 6.379 1.960 6.097 1.00 0.00 O ATOM 0 H TYR A 18 5.099 0.604 -1.031 1.00 0.00 H new ATOM 0 HA TYR A 18 6.213 -0.456 1.518 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.739 0.986 1.096 1.00 0.00 H new ATOM 0 HB3 TYR A 18 3.303 -0.700 1.296 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.332 -1.610 3.468 1.00 0.00 H new ATOM 0 HD2 TYR A 18 2.953 1.924 3.115 1.00 0.00 H new ATOM 0 HE1 TYR A 18 6.792 -0.464 5.122 1.00 0.00 H new ATOM 0 HE2 TYR A 18 4.257 3.005 4.919 1.00 0.00 H new ATOM 0 HH TYR A 18 6.016 2.852 6.280 1.00 0.00 H new ATOM 297 N PHE A 19 5.876 -1.945 -0.970 1.00 0.00 N ATOM 298 CA PHE A 19 6.069 -3.253 -1.545 1.00 0.00 C ATOM 299 C PHE A 19 7.502 -3.430 -2.065 1.00 0.00 C ATOM 300 O PHE A 19 7.718 -3.539 -3.271 1.00 0.00 O ATOM 301 CB PHE A 19 5.011 -3.444 -2.645 1.00 0.00 C ATOM 302 CG PHE A 19 3.664 -2.782 -2.393 1.00 0.00 C ATOM 303 CD1 PHE A 19 2.814 -3.240 -1.364 1.00 0.00 C ATOM 304 CD2 PHE A 19 3.255 -1.687 -3.181 1.00 0.00 C ATOM 305 CE1 PHE A 19 1.540 -2.687 -1.210 1.00 0.00 C ATOM 306 CE2 PHE A 19 1.940 -1.218 -3.106 1.00 0.00 C ATOM 307 CZ PHE A 19 1.102 -1.684 -2.086 1.00 0.00 C ATOM 0 H PHE A 19 6.222 -1.179 -1.548 1.00 0.00 H new ATOM 0 HA PHE A 19 5.939 -4.025 -0.787 1.00 0.00 H new ATOM 0 HB2 PHE A 19 5.414 -3.058 -3.581 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.849 -4.513 -2.784 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.148 -4.019 -0.695 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.960 -1.209 -3.845 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.893 -3.032 -0.417 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.574 -0.503 -3.828 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.112 -1.268 -1.973 1.00 0.00 H new ATOM 317 N PRO A 20 8.489 -3.525 -1.153 1.00 0.00 N ATOM 318 CA PRO A 20 9.842 -3.966 -1.465 1.00 0.00 C ATOM 319 C PRO A 20 9.856 -5.355 -2.109 1.00 0.00 C ATOM 320 O PRO A 20 8.931 -6.144 -1.919 1.00 0.00 O ATOM 321 CB PRO A 20 10.600 -3.991 -0.132 1.00 0.00 C ATOM 322 CG PRO A 20 9.824 -3.013 0.740 1.00 0.00 C ATOM 323 CD PRO A 20 8.387 -3.185 0.259 1.00 0.00 C ATOM 0 HA PRO A 20 10.304 -3.291 -2.185 1.00 0.00 H new ATOM 0 HB2 PRO A 20 10.615 -4.991 0.302 1.00 0.00 H new ATOM 0 HB3 PRO A 20 11.638 -3.682 -0.255 1.00 0.00 H new ATOM 0 HG2 PRO A 20 9.925 -3.249 1.799 1.00 0.00 H new ATOM 0 HG3 PRO A 20 10.174 -1.989 0.607 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.878 -3.971 0.816 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.813 -2.270 0.402 1.00 0.00 H new ATOM 331 N ALA A 21 10.938 -5.672 -2.830 1.00 0.00 N ATOM 332 CA ALA A 21 11.167 -6.997 -3.391 1.00 0.00 C ATOM 333 C ALA A 21 11.786 -7.904 -2.324 1.00 0.00 C ATOM 334 O ALA A 21 12.887 -8.427 -2.494 1.00 0.00 O ATOM 335 CB ALA A 21 12.084 -6.865 -4.604 1.00 0.00 C ATOM 0 H ALA A 21 11.682 -5.006 -3.039 1.00 0.00 H new ATOM 0 HA ALA A 21 10.226 -7.445 -3.710 1.00 0.00 H new ATOM 0 HB1 ALA A 21 12.263 -7.851 -5.033 1.00 0.00 H new ATOM 0 HB2 ALA A 21 11.612 -6.225 -5.349 1.00 0.00 H new ATOM 0 HB3 ALA A 21 13.033 -6.425 -4.297 1.00 0.00 H new ATOM 341 N GLY A 22 11.062 -8.082 -1.217 1.00 0.00 N ATOM 342 CA GLY A 22 11.480 -8.904 -0.095 1.00 0.00 C ATOM 343 C GLY A 22 10.607 -8.611 1.122 1.00 0.00 C ATOM 344 O GLY A 22 9.765 -9.429 1.488 1.00 0.00 O ATOM 0 H GLY A 22 10.150 -7.646 -1.079 1.00 0.00 H new ATOM 0 HA2 GLY A 22 11.407 -9.959 -0.360 1.00 0.00 H new ATOM 0 HA3 GLY A 22 12.526 -8.706 0.141 1.00 0.00 H new ATOM 348 N GLY A 23 10.828 -7.448 1.748 1.00 0.00 N ATOM 349 CA GLY A 23 10.088 -6.994 2.918 1.00 0.00 C ATOM 350 C GLY A 23 8.862 -6.184 2.494 1.00 0.00 C ATOM 351 O GLY A 23 8.581 -5.184 3.191 1.00 0.00 O ATOM 352 OXT GLY A 23 8.228 -6.569 1.488 1.00 0.00 O ATOM 0 H GLY A 23 11.543 -6.787 1.444 1.00 0.00 H new ATOM 0 HA2 GLY A 23 9.776 -7.852 3.514 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.734 -6.384 3.550 1.00 0.00 H new TER 356 GLY A 23