USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 146 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 9 GLU CD :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 9 GLU CD :(NH2R) USER MOD Single : A 1 GLY N :NH3+ -95:sc= -0.305 (180deg=-2.17) USER MOD Single : A 12 SER OG : rot 180:sc= -0.0026 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.849 3.433 -2.217 1.00 0.00 N ATOM 2 CA GLY A 1 3.136 4.029 -2.526 1.00 0.00 C ATOM 3 C GLY A 1 4.153 3.006 -2.990 1.00 0.00 C ATOM 4 O GLY A 1 5.057 3.327 -3.762 1.00 0.00 O ATOM 0 H2 GLY A 1 1.226 3.503 -3.047 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.006 4.785 -3.301 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.517 4.541 -1.642 1.00 0.00 H new ATOM 8 N LEU A 2 4.007 1.772 -2.520 1.00 0.00 N ATOM 9 CA LEU A 2 4.919 0.697 -2.891 1.00 0.00 C ATOM 10 C LEU A 2 4.151 -0.592 -3.179 1.00 0.00 C ATOM 11 O LEU A 2 3.373 -1.055 -2.344 1.00 0.00 O ATOM 12 CB LEU A 2 5.950 0.457 -1.780 1.00 0.00 C ATOM 13 CG LEU A 2 5.476 0.793 -0.363 1.00 0.00 C ATOM 14 CD1 LEU A 2 6.378 0.132 0.670 1.00 0.00 C ATOM 15 CD2 LEU A 2 5.444 2.300 -0.154 1.00 0.00 C ATOM 0 H LEU A 2 3.264 1.491 -1.880 1.00 0.00 H new ATOM 0 HA LEU A 2 5.443 0.999 -3.798 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.250 -0.590 -1.806 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.839 1.049 -1.998 1.00 0.00 H new ATOM 0 HG LEU A 2 4.465 0.406 -0.237 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.027 0.381 1.672 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.354 -0.949 0.535 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.400 0.491 0.544 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.105 2.520 0.858 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.444 2.709 -0.298 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.760 2.752 -0.872 1.00 0.00 H new ATOM 27 N PRO A 3 4.357 -1.193 -4.368 1.00 0.00 N ATOM 28 CA PRO A 3 3.676 -2.433 -4.758 1.00 0.00 C ATOM 29 C PRO A 3 3.664 -3.474 -3.644 1.00 0.00 C ATOM 30 O PRO A 3 2.745 -4.287 -3.552 1.00 0.00 O ATOM 31 CB PRO A 3 4.505 -2.925 -5.942 1.00 0.00 C ATOM 32 CG PRO A 3 5.050 -1.683 -6.558 1.00 0.00 C ATOM 33 CD PRO A 3 5.269 -0.712 -5.425 1.00 0.00 C ATOM 0 HA PRO A 3 2.624 -2.265 -4.990 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.305 -3.591 -5.617 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.893 -3.484 -6.650 1.00 0.00 H new ATOM 0 HG2 PRO A 3 5.984 -1.886 -7.082 1.00 0.00 H new ATOM 0 HG3 PRO A 3 4.355 -1.275 -7.291 1.00 0.00 H new ATOM 0 HD2 PRO A 3 6.306 -0.715 -5.090 1.00 0.00 H new ATOM 0 HD3 PRO A 3 5.033 0.310 -5.722 1.00 0.00 H new ATOM 41 N ILE A 4 4.686 -3.440 -2.800 1.00 0.00 N ATOM 42 CA ILE A 4 4.786 -4.380 -1.691 1.00 0.00 C ATOM 43 C ILE A 4 3.916 -3.935 -0.522 1.00 0.00 C ATOM 44 O ILE A 4 3.688 -2.742 -0.325 1.00 0.00 O ATOM 45 CB ILE A 4 6.243 -4.533 -1.211 1.00 0.00 C ATOM 46 CG1 ILE A 4 6.789 -3.189 -0.727 1.00 0.00 C ATOM 47 CG2 ILE A 4 7.110 -5.093 -2.330 1.00 0.00 C ATOM 48 CD1 ILE A 4 7.697 -3.305 0.476 1.00 0.00 C ATOM 0 H ILE A 4 5.456 -2.774 -2.861 1.00 0.00 H new ATOM 0 HA ILE A 4 4.434 -5.345 -2.057 1.00 0.00 H new ATOM 0 HB ILE A 4 6.264 -5.232 -0.375 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.336 -2.714 -1.541 1.00 0.00 H new ATOM 0 HG13 ILE A 4 5.953 -2.534 -0.480 1.00 0.00 H new ATOM 0 HG21 ILE A 4 8.136 -5.196 -1.978 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.730 -6.069 -2.631 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.085 -4.415 -3.183 1.00 0.00 H new ATOM 0 HD11 ILE A 4 8.047 -2.314 0.764 1.00 0.00 H new ATOM 0 HD12 ILE A 4 7.148 -3.751 1.305 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.552 -3.934 0.227 1.00 0.00 H new ATOM 60 N GLY A 5 3.428 -4.900 0.249 1.00 0.00 N ATOM 61 CA GLY A 5 2.587 -4.584 1.388 1.00 0.00 C ATOM 62 C GLY A 5 1.453 -5.574 1.564 1.00 0.00 C ATOM 63 O GLY A 5 1.688 -6.758 1.805 1.00 0.00 O ATOM 0 H GLY A 5 3.600 -5.895 0.106 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.196 -4.569 2.292 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.175 -3.582 1.265 1.00 0.00 H new ATOM 67 N TRP A 6 0.221 -5.091 1.449 1.00 0.00 N ATOM 68 CA TRP A 6 -0.951 -5.946 1.602 1.00 0.00 C ATOM 69 C TRP A 6 -1.964 -5.709 0.484 1.00 0.00 C ATOM 70 O TRP A 6 -2.508 -6.658 -0.083 1.00 0.00 O ATOM 71 CB TRP A 6 -1.607 -5.701 2.964 1.00 0.00 C ATOM 72 CG TRP A 6 -2.859 -6.497 3.176 1.00 0.00 C ATOM 73 CD1 TRP A 6 -4.112 -6.006 3.406 1.00 0.00 C ATOM 74 CD2 TRP A 6 -2.979 -7.923 3.178 1.00 0.00 C ATOM 75 NE1 TRP A 6 -5.005 -7.040 3.551 1.00 0.00 N ATOM 76 CE2 TRP A 6 -4.333 -8.227 3.415 1.00 0.00 C ATOM 77 CE3 TRP A 6 -2.075 -8.975 3.001 1.00 0.00 C ATOM 78 CZ2 TRP A 6 -4.803 -9.537 3.481 1.00 0.00 C ATOM 79 CZ3 TRP A 6 -2.541 -10.274 3.066 1.00 0.00 C ATOM 80 CH2 TRP A 6 -3.895 -10.545 3.303 1.00 0.00 C ATOM 0 H TRP A 6 0.008 -4.113 1.251 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.619 -6.983 1.542 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -0.893 -5.944 3.751 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -1.839 -4.640 3.061 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -4.364 -4.958 3.465 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.004 -6.941 3.730 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.030 -8.775 2.817 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -5.846 -9.749 3.666 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.851 -11.094 2.932 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -4.229 -11.571 3.346 1.00 0.00 H new ATOM 91 N TRP A 7 -2.223 -4.441 0.176 1.00 0.00 N ATOM 92 CA TRP A 7 -3.181 -4.091 -0.867 1.00 0.00 C ATOM 93 C TRP A 7 -2.771 -2.813 -1.584 1.00 0.00 C ATOM 94 O TRP A 7 -1.753 -2.205 -1.263 1.00 0.00 O ATOM 95 CB TRP A 7 -4.578 -3.928 -0.267 1.00 0.00 C ATOM 96 CG TRP A 7 -5.679 -4.317 -1.207 1.00 0.00 C ATOM 97 CD1 TRP A 7 -5.820 -5.510 -1.854 1.00 0.00 C ATOM 98 CD2 TRP A 7 -6.788 -3.507 -1.608 1.00 0.00 C ATOM 99 NE1 TRP A 7 -6.952 -5.492 -2.634 1.00 0.00 N ATOM 100 CE2 TRP A 7 -7.564 -4.274 -2.499 1.00 0.00 C ATOM 101 CE3 TRP A 7 -7.204 -2.209 -1.301 1.00 0.00 C ATOM 102 CZ2 TRP A 7 -8.729 -3.784 -3.085 1.00 0.00 C ATOM 103 CZ3 TRP A 7 -8.361 -1.724 -1.883 1.00 0.00 C ATOM 104 CH2 TRP A 7 -9.111 -2.510 -2.766 1.00 0.00 C ATOM 0 H TRP A 7 -1.784 -3.641 0.633 1.00 0.00 H new ATOM 0 HA TRP A 7 -3.195 -4.901 -1.596 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.650 -4.534 0.636 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.717 -2.890 0.034 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.142 -6.346 -1.766 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -7.282 -6.260 -3.218 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -6.632 -1.595 -0.621 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -9.309 -4.388 -3.766 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -8.692 -0.722 -1.652 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -10.010 -2.102 -3.204 1.00 0.00 H new ATOM 115 N ILE A 8 -3.571 -2.418 -2.563 1.00 0.00 N ATOM 116 CA ILE A 8 -3.303 -1.213 -3.340 1.00 0.00 C ATOM 117 C ILE A 8 -3.212 0.020 -2.445 1.00 0.00 C ATOM 118 O ILE A 8 -3.718 0.027 -1.324 1.00 0.00 O ATOM 119 CB ILE A 8 -4.384 -0.977 -4.410 1.00 0.00 C ATOM 120 CG1 ILE A 8 -4.686 -2.275 -5.161 1.00 0.00 C ATOM 121 CG2 ILE A 8 -3.944 0.114 -5.376 1.00 0.00 C ATOM 122 CD1 ILE A 8 -5.949 -2.964 -4.694 1.00 0.00 C ATOM 0 H ILE A 8 -4.416 -2.916 -2.841 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.343 -1.370 -3.832 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.298 -0.649 -3.915 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.773 -2.057 -6.226 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.845 -2.958 -5.043 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.719 0.269 -6.127 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.779 1.041 -4.827 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.018 -0.186 -5.867 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.100 -3.877 -5.270 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.858 -3.213 -3.637 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.801 -2.299 -4.838 1.00 0.00 H new ATOM 134 N GLU A 9 -2.559 1.060 -2.955 1.00 0.00 N ATOM 135 CA GLU A 9 -2.390 2.305 -2.214 1.00 0.00 C ATOM 136 C GLU A 9 -3.415 3.342 -2.655 1.00 0.00 C ATOM 137 O GLU A 9 -4.234 3.089 -3.537 1.00 0.00 O ATOM 138 CB GLU A 9 -0.974 2.854 -2.418 1.00 0.00 C ATOM 139 CG GLU A 9 -0.309 3.325 -1.135 1.00 0.00 C ATOM 140 CD GLU A 9 1.004 4.037 -1.387 1.00 0.00 C ATOM 141 OE1 GLU A 9 1.254 5.113 -0.843 1.00 0.00 O ATOM 0 H GLU A 9 -2.136 1.064 -3.883 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.544 2.094 -1.156 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.356 2.080 -2.874 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.014 3.685 -3.122 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.985 3.995 -0.604 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.134 2.468 -0.485 1.00 0.00 H new ATOM 148 N ARG A 10 -3.360 4.508 -2.027 1.00 0.00 N ATOM 149 CA ARG A 10 -4.280 5.596 -2.341 1.00 0.00 C ATOM 150 C ARG A 10 -3.731 6.489 -3.454 1.00 0.00 C ATOM 151 O ARG A 10 -4.445 6.806 -4.408 1.00 0.00 O ATOM 152 CB ARG A 10 -4.554 6.433 -1.093 1.00 0.00 C ATOM 153 CG ARG A 10 -5.971 6.982 -1.024 1.00 0.00 C ATOM 154 CD ARG A 10 -6.491 7.012 0.404 1.00 0.00 C ATOM 155 NE ARG A 10 -6.377 8.341 1.001 1.00 0.00 N ATOM 156 CZ ARG A 10 -5.275 8.802 1.587 1.00 0.00 C ATOM 157 NH1 ARG A 10 -4.183 8.050 1.657 1.00 0.00 N ATOM 158 NH2 ARG A 10 -5.262 10.023 2.105 1.00 0.00 N ATOM 0 H ARG A 10 -2.686 4.727 -1.294 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.212 5.152 -2.691 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.367 5.823 -0.209 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.850 7.264 -1.062 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.992 7.989 -1.441 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -6.630 6.369 -1.639 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -7.535 6.697 0.416 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.935 6.295 1.007 1.00 0.00 H new ATOM 0 HE ARG A 10 -7.192 8.953 0.966 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.184 7.111 1.260 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.343 8.412 2.108 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.096 10.608 2.054 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.418 10.377 2.554 1.00 0.00 H new ATOM 172 N PRO A 11 -2.456 6.914 -3.357 1.00 0.00 N ATOM 173 CA PRO A 11 -1.839 7.774 -4.366 1.00 0.00 C ATOM 174 C PRO A 11 -1.319 6.986 -5.561 1.00 0.00 C ATOM 175 O PRO A 11 -1.505 7.383 -6.711 1.00 0.00 O ATOM 176 CB PRO A 11 -0.688 8.420 -3.601 1.00 0.00 C ATOM 177 CG PRO A 11 -0.282 7.396 -2.596 1.00 0.00 C ATOM 178 CD PRO A 11 -1.520 6.600 -2.260 1.00 0.00 C ATOM 0 HA PRO A 11 -2.544 8.488 -4.792 1.00 0.00 H new ATOM 0 HB2 PRO A 11 0.138 8.672 -4.266 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.003 9.346 -3.119 1.00 0.00 H new ATOM 0 HG2 PRO A 11 0.497 6.748 -2.997 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.126 7.871 -1.704 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.307 5.532 -2.211 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.929 6.888 -1.292 1.00 0.00 H new ATOM 186 N SER A 12 -0.664 5.869 -5.278 1.00 0.00 N ATOM 187 CA SER A 12 -0.111 5.015 -6.326 1.00 0.00 C ATOM 188 C SER A 12 0.597 3.807 -5.724 1.00 0.00 C ATOM 189 O SER A 12 1.257 3.913 -4.691 1.00 0.00 O ATOM 190 CB SER A 12 0.862 5.807 -7.202 1.00 0.00 C ATOM 191 OG SER A 12 1.593 6.746 -6.432 1.00 0.00 O ATOM 0 H SER A 12 -0.501 5.530 -4.330 1.00 0.00 H new ATOM 0 HA SER A 12 -0.936 4.661 -6.944 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.551 5.122 -7.696 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.311 6.326 -7.986 1.00 0.00 H new ATOM 0 HG SER A 12 2.209 7.238 -7.014 1.00 0.00 H new ATOM 197 N GLY A 13 0.457 2.658 -6.378 1.00 0.00 N ATOM 198 CA GLY A 13 1.090 1.446 -5.893 1.00 0.00 C ATOM 199 C GLY A 13 0.248 0.725 -4.858 1.00 0.00 C ATOM 200 O GLY A 13 -0.978 0.695 -4.958 1.00 0.00 O ATOM 0 H GLY A 13 -0.084 2.545 -7.235 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.279 0.777 -6.733 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.059 1.694 -5.460 1.00 0.00 H new ATOM 204 N TRP A 14 0.909 0.143 -3.863 1.00 0.00 N ATOM 205 CA TRP A 14 0.217 -0.582 -2.802 1.00 0.00 C ATOM 206 C TRP A 14 0.548 0.017 -1.434 1.00 0.00 C ATOM 207 O TRP A 14 1.321 0.969 -1.338 1.00 0.00 O ATOM 208 CB TRP A 14 0.606 -2.062 -2.830 1.00 0.00 C ATOM 209 CG TRP A 14 -0.209 -2.885 -3.785 1.00 0.00 C ATOM 210 CD1 TRP A 14 -0.700 -2.499 -5.001 1.00 0.00 C ATOM 211 CD2 TRP A 14 -0.624 -4.243 -3.601 1.00 0.00 C ATOM 212 NE1 TRP A 14 -1.395 -3.531 -5.578 1.00 0.00 N ATOM 213 CE2 TRP A 14 -1.361 -4.615 -4.740 1.00 0.00 C ATOM 214 CE3 TRP A 14 -0.440 -5.180 -2.582 1.00 0.00 C ATOM 215 CZ2 TRP A 14 -1.914 -5.885 -4.887 1.00 0.00 C ATOM 216 CZ3 TRP A 14 -0.989 -6.439 -2.728 1.00 0.00 C ATOM 217 CH2 TRP A 14 -1.719 -6.782 -3.872 1.00 0.00 C ATOM 0 H TRP A 14 1.924 0.159 -3.769 1.00 0.00 H new ATOM 0 HA TRP A 14 -0.856 -0.493 -2.971 1.00 0.00 H new ATOM 0 HB2 TRP A 14 1.659 -2.146 -3.099 1.00 0.00 H new ATOM 0 HB3 TRP A 14 0.500 -2.475 -1.827 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.561 -1.523 -5.443 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -1.862 -3.497 -6.484 1.00 0.00 H new ATOM 0 HE3 TRP A 14 0.122 -4.925 -1.696 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -2.476 -6.152 -5.770 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.853 -7.171 -1.946 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -2.137 -7.774 -3.955 1.00 0.00 H new ATOM 228 N TYR A 15 -0.040 -0.547 -0.380 1.00 0.00 N ATOM 229 CA TYR A 15 0.201 -0.062 0.976 1.00 0.00 C ATOM 230 C TYR A 15 0.349 -1.229 1.951 1.00 0.00 C ATOM 231 O TYR A 15 0.299 -2.393 1.555 1.00 0.00 O ATOM 232 CB TYR A 15 -0.933 0.878 1.417 1.00 0.00 C ATOM 233 CG TYR A 15 -2.076 0.192 2.135 1.00 0.00 C ATOM 234 CD1 TYR A 15 -2.587 0.708 3.321 1.00 0.00 C ATOM 235 CD2 TYR A 15 -2.646 -0.969 1.628 1.00 0.00 C ATOM 236 CE1 TYR A 15 -3.631 0.088 3.979 1.00 0.00 C ATOM 237 CE2 TYR A 15 -3.690 -1.596 2.280 1.00 0.00 C ATOM 238 CZ TYR A 15 -4.179 -1.064 3.456 1.00 0.00 C ATOM 239 OH TYR A 15 -5.219 -1.686 4.107 1.00 0.00 O ATOM 0 H TYR A 15 -0.683 -1.336 -0.439 1.00 0.00 H new ATOM 0 HA TYR A 15 1.135 0.500 0.980 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.518 1.645 2.071 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -1.327 1.388 0.538 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -2.160 1.610 3.735 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -2.266 -1.389 0.708 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -4.016 0.503 4.899 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.121 -2.498 1.872 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.489 -2.483 3.605 1.00 0.00 H new ATOM 249 N PHE A 16 0.536 -0.908 3.227 1.00 0.00 N ATOM 250 CA PHE A 16 0.695 -1.930 4.256 1.00 0.00 C ATOM 251 C PHE A 16 -0.571 -2.061 5.101 1.00 0.00 C ATOM 252 O PHE A 16 -1.408 -1.160 5.125 1.00 0.00 O ATOM 253 CB PHE A 16 1.887 -1.595 5.155 1.00 0.00 C ATOM 254 CG PHE A 16 3.210 -2.023 4.585 1.00 0.00 C ATOM 255 CD1 PHE A 16 3.514 -1.789 3.253 1.00 0.00 C ATOM 256 CD2 PHE A 16 4.150 -2.655 5.383 1.00 0.00 C ATOM 257 CE1 PHE A 16 4.730 -2.181 2.728 1.00 0.00 C ATOM 258 CE2 PHE A 16 5.368 -3.050 4.862 1.00 0.00 C ATOM 259 CZ PHE A 16 5.660 -2.810 3.533 1.00 0.00 C ATOM 0 H PHE A 16 0.581 0.050 3.573 1.00 0.00 H new ATOM 0 HA PHE A 16 0.876 -2.883 3.758 1.00 0.00 H new ATOM 0 HB2 PHE A 16 1.908 -0.519 5.331 1.00 0.00 H new ATOM 0 HB3 PHE A 16 1.746 -2.074 6.124 1.00 0.00 H new ATOM 0 HD1 PHE A 16 2.793 -1.295 2.619 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.929 -2.841 6.424 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.954 -1.996 1.688 1.00 0.00 H new ATOM 0 HE2 PHE A 16 6.091 -3.546 5.493 1.00 0.00 H new ATOM 0 HZ PHE A 16 6.613 -3.113 3.125 1.00 0.00 H new ATOM 269 N PRO A 17 -0.726 -3.195 5.807 1.00 0.00 N ATOM 270 CA PRO A 17 -1.894 -3.448 6.656 1.00 0.00 C ATOM 271 C PRO A 17 -1.837 -2.667 7.966 1.00 0.00 C ATOM 272 O PRO A 17 -1.045 -1.734 8.110 1.00 0.00 O ATOM 273 CB PRO A 17 -1.808 -4.950 6.922 1.00 0.00 C ATOM 274 CG PRO A 17 -0.353 -5.258 6.856 1.00 0.00 C ATOM 275 CD PRO A 17 0.228 -4.322 5.829 1.00 0.00 C ATOM 0 HA PRO A 17 -2.825 -3.136 6.182 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -2.224 -5.205 7.897 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.368 -5.517 6.179 1.00 0.00 H new ATOM 0 HG2 PRO A 17 0.120 -5.113 7.827 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -0.188 -6.298 6.573 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.230 -3.994 6.107 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.308 -4.799 4.852 1.00 0.00 H new ATOM 283 N ILE A 18 -2.680 -3.053 8.920 1.00 0.00 N ATOM 284 CA ILE A 18 -2.723 -2.387 10.218 1.00 0.00 C ATOM 285 C ILE A 18 -1.593 -2.876 11.120 1.00 0.00 C ATOM 286 CB ILE A 18 -4.069 -2.622 10.934 1.00 0.00 C ATOM 287 CG1 ILE A 18 -5.232 -2.528 9.942 1.00 0.00 C ATOM 288 CG2 ILE A 18 -4.248 -1.620 12.067 1.00 0.00 C ATOM 289 CD1 ILE A 18 -5.832 -3.870 9.587 1.00 0.00 C ATOM 0 H ILE A 18 -3.342 -3.823 8.819 1.00 0.00 H new ATOM 0 HA ILE A 18 -2.605 -1.320 10.028 1.00 0.00 H new ATOM 0 HB ILE A 18 -4.064 -3.626 11.358 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -6.009 -1.892 10.365 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -4.883 -2.042 9.031 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -5.202 -1.798 12.563 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -3.438 -1.736 12.787 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -4.232 -0.608 11.663 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -6.650 -3.727 8.881 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -5.068 -4.502 9.135 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -6.211 -4.349 10.490 1.00 0.00 H new TER 301 ILE A 18