USER MOD reduce.3.24.130724 H: found=0, std=0, add=155, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 157 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 180:sc= 0.0186 USER MOD Set 1.2: A 6 HIS : no HE2:sc= -1.63 K(o=-1.6,f=-2.9!) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N THR A 3 -5.882 -4.610 -2.837 1.00 0.00 N ATOM 29 CA THR A 3 -5.460 -3.263 -3.189 1.00 0.00 C ATOM 30 C THR A 3 -6.205 -2.220 -2.363 1.00 0.00 C ATOM 31 O THR A 3 -5.622 -1.201 -1.994 1.00 0.00 O ATOM 32 CB THR A 3 -5.664 -3.058 -4.699 1.00 0.00 C ATOM 33 OG1 THR A 3 -5.034 -1.854 -5.090 1.00 0.00 O ATOM 34 CG2 THR A 3 -7.141 -2.977 -5.103 1.00 0.00 C ATOM 0 HA THR A 3 -4.402 -3.137 -2.959 1.00 0.00 H new ATOM 0 HB THR A 3 -5.231 -3.926 -5.197 1.00 0.00 H new ATOM 0 HG1 THR A 3 -5.159 -1.717 -6.052 1.00 0.00 H new ATOM 0 HG21 THR A 3 -7.216 -2.832 -6.181 1.00 0.00 H new ATOM 0 HG22 THR A 3 -7.645 -3.903 -4.825 1.00 0.00 H new ATOM 0 HG23 THR A 3 -7.613 -2.139 -4.590 1.00 0.00 H new ATOM 42 N THR A 4 -7.465 -2.501 -2.021 1.00 0.00 N ATOM 43 CA THR A 4 -8.200 -1.691 -1.064 1.00 0.00 C ATOM 44 C THR A 4 -7.555 -1.844 0.313 1.00 0.00 C ATOM 45 O THR A 4 -7.616 -0.914 1.114 1.00 0.00 O ATOM 46 CB THR A 4 -9.675 -2.120 -1.056 1.00 0.00 C ATOM 47 OG1 THR A 4 -10.223 -1.870 -2.333 1.00 0.00 O ATOM 48 CG2 THR A 4 -10.490 -1.333 -0.024 1.00 0.00 C ATOM 0 H THR A 4 -7.993 -3.288 -2.398 1.00 0.00 H new ATOM 0 HA THR A 4 -8.164 -0.638 -1.343 1.00 0.00 H new ATOM 0 HB THR A 4 -9.719 -3.178 -0.798 1.00 0.00 H new ATOM 0 HG1 THR A 4 -11.165 -2.141 -2.344 1.00 0.00 H new ATOM 0 HG21 THR A 4 -11.528 -1.666 -0.049 1.00 0.00 H new ATOM 0 HG22 THR A 4 -10.079 -1.503 0.971 1.00 0.00 H new ATOM 0 HG23 THR A 4 -10.444 -0.270 -0.259 1.00 0.00 H new ATOM 56 N PHE A 5 -6.896 -2.984 0.573 1.00 0.00 N ATOM 57 CA PHE A 5 -6.153 -3.141 1.807 1.00 0.00 C ATOM 58 C PHE A 5 -4.940 -2.234 1.814 1.00 0.00 C ATOM 59 O PHE A 5 -4.826 -1.403 2.716 1.00 0.00 O ATOM 60 CB PHE A 5 -5.778 -4.615 2.052 1.00 0.00 C ATOM 61 CG PHE A 5 -4.801 -4.710 3.212 1.00 0.00 C ATOM 62 CD1 PHE A 5 -5.242 -4.303 4.485 1.00 0.00 C ATOM 63 CD2 PHE A 5 -3.415 -4.764 2.953 1.00 0.00 C ATOM 64 CE1 PHE A 5 -4.324 -3.944 5.482 1.00 0.00 C ATOM 65 CE2 PHE A 5 -2.495 -4.409 3.953 1.00 0.00 C ATOM 66 CZ PHE A 5 -2.946 -4.007 5.222 1.00 0.00 C ATOM 0 H PHE A 5 -6.869 -3.791 -0.050 1.00 0.00 H new ATOM 0 HA PHE A 5 -6.793 -2.840 2.636 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -6.674 -5.197 2.270 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -5.332 -5.041 1.153 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -6.300 -4.267 4.696 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -3.061 -5.079 1.983 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.677 -3.619 6.450 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.436 -4.445 3.746 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.236 -3.748 5.993 1.00 0.00 H new ATOM 76 N HIS A 6 -4.036 -2.383 0.846 1.00 0.00 N ATOM 77 CA HIS A 6 -2.726 -1.785 1.095 1.00 0.00 C ATOM 78 C HIS A 6 -2.703 -0.282 0.863 1.00 0.00 C ATOM 79 O HIS A 6 -1.769 0.378 1.301 1.00 0.00 O ATOM 80 CB HIS A 6 -1.586 -2.405 0.284 1.00 0.00 C ATOM 81 CG HIS A 6 -1.895 -2.637 -1.162 1.00 0.00 C ATOM 82 ND1 HIS A 6 -1.557 -3.819 -1.819 1.00 0.00 N ATOM 83 CD2 HIS A 6 -2.321 -1.721 -2.074 1.00 0.00 C ATOM 84 CE1 HIS A 6 -1.754 -3.553 -3.112 1.00 0.00 C ATOM 85 NE2 HIS A 6 -2.185 -2.296 -3.322 1.00 0.00 N ATOM 0 H HIS A 6 -4.165 -2.867 -0.042 1.00 0.00 H new ATOM 0 HA HIS A 6 -2.557 -2.000 2.150 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -0.714 -1.755 0.354 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -1.312 -3.357 0.739 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -1.232 -4.692 -1.404 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -2.695 -0.730 -1.861 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -1.586 -4.269 -3.903 1.00 0.00 H new ATOM 94 N GLN A 7 -3.754 0.246 0.257 1.00 0.00 N ATOM 95 CA GLN A 7 -4.083 1.659 0.100 1.00 0.00 C ATOM 96 C GLN A 7 -3.733 2.354 1.422 1.00 0.00 C ATOM 97 O GLN A 7 -3.081 3.380 1.444 1.00 0.00 O ATOM 98 CB GLN A 7 -5.604 1.826 -0.206 1.00 0.00 C ATOM 99 CG GLN A 7 -5.854 2.499 -1.548 1.00 0.00 C ATOM 100 CD GLN A 7 -7.193 3.234 -1.589 1.00 0.00 C ATOM 101 OE1 GLN A 7 -7.248 4.403 -1.962 1.00 0.00 O ATOM 102 NE2 GLN A 7 -8.281 2.560 -1.204 1.00 0.00 N ATOM 0 H GLN A 7 -4.460 -0.350 -0.175 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.525 2.096 -0.728 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -6.083 0.847 -0.198 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.069 2.415 0.585 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.049 3.204 -1.754 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -5.830 1.749 -2.338 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -8.199 1.590 -0.900 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -9.193 3.016 -1.214 1.00 0.00 H new ATOM 111 N ALA A 8 -4.113 1.730 2.531 1.00 0.00 N ATOM 112 CA ALA A 8 -4.202 2.238 3.876 1.00 0.00 C ATOM 113 C ALA A 8 -2.990 1.965 4.728 1.00 0.00 C ATOM 114 O ALA A 8 -3.179 1.758 5.928 1.00 0.00 O ATOM 115 CB ALA A 8 -5.368 1.496 4.519 1.00 0.00 C ATOM 0 H ALA A 8 -4.395 0.750 2.495 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.310 3.321 3.819 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.492 1.835 5.547 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.281 1.697 3.958 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.166 0.425 4.512 1.00 0.00 H new ATOM 121 N LEU A 9 -1.776 1.896 4.173 1.00 0.00 N ATOM 122 CA LEU A 9 -0.755 1.267 5.002 1.00 0.00 C ATOM 123 C LEU A 9 -0.496 2.151 6.210 1.00 0.00 C ATOM 124 O LEU A 9 -0.479 1.706 7.355 1.00 0.00 O ATOM 125 CB LEU A 9 0.530 0.994 4.220 1.00 0.00 C ATOM 126 CG LEU A 9 0.659 -0.439 3.656 1.00 0.00 C ATOM 127 CD1 LEU A 9 1.478 -1.368 4.551 1.00 0.00 C ATOM 128 CD2 LEU A 9 -0.632 -1.220 3.501 1.00 0.00 C ATOM 0 H LEU A 9 -1.496 2.230 3.251 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.117 0.294 5.334 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.591 1.701 3.393 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.382 1.190 4.871 1.00 0.00 H new ATOM 0 HG LEU A 9 1.113 -0.216 2.690 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.530 -2.358 4.097 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.486 -0.968 4.665 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.004 -1.442 5.530 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.413 -2.209 3.097 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.114 -1.324 4.473 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.299 -0.690 2.821 1.00 0.00 H new ATOM 140 N LEU A 10 -0.403 3.422 5.867 1.00 0.00 N ATOM 141 CA LEU A 10 -0.431 4.593 6.734 1.00 0.00 C ATOM 142 C LEU A 10 -1.340 5.705 6.210 1.00 0.00 C ATOM 143 O LEU A 10 -1.518 6.719 6.884 1.00 0.00 O ATOM 144 CB LEU A 10 0.968 5.146 6.876 1.00 0.00 C ATOM 145 CG LEU A 10 1.844 4.104 7.564 1.00 0.00 C ATOM 146 CD1 LEU A 10 3.199 4.754 7.673 1.00 0.00 C ATOM 147 CD2 LEU A 10 1.416 3.736 8.998 1.00 0.00 C ATOM 0 H LEU A 10 -0.296 3.689 4.888 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.830 4.263 7.693 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.376 5.394 5.896 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.952 6.068 7.457 1.00 0.00 H new ATOM 0 HG LEU A 10 1.794 3.183 6.984 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.893 4.069 8.159 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.567 4.997 6.676 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.118 5.667 8.263 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.100 2.989 9.401 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.441 4.627 9.625 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.404 3.331 8.983 1.00 0.00 H new ATOM 159 N ASP A 11 -1.889 5.523 5.009 1.00 0.00 N ATOM 160 CA ASP A 11 -2.495 6.595 4.202 1.00 0.00 C ATOM 161 C ASP A 11 -2.769 6.098 2.771 1.00 0.00 C ATOM 162 O ASP A 11 -1.865 5.486 2.218 1.00 0.00 O ATOM 163 CB ASP A 11 -1.540 7.796 4.092 1.00 0.00 C ATOM 164 CG ASP A 11 -2.280 9.126 4.187 1.00 0.00 C ATOM 165 OD1 ASP A 11 -2.720 9.500 5.271 1.00 0.00 O ATOM 166 OD2 ASP A 11 -2.401 9.826 3.023 1.00 0.00 O ATOM 0 H ASP A 11 -1.928 4.610 4.556 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.423 6.888 4.694 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -0.794 7.739 4.884 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -1.003 7.747 3.144 1.00 0.00 H new ATOM 172 N PRO A 12 -3.922 6.403 2.140 1.00 0.00 N ATOM 173 CA PRO A 12 -4.365 5.938 0.813 1.00 0.00 C ATOM 174 C PRO A 12 -3.318 5.673 -0.247 1.00 0.00 C ATOM 175 O PRO A 12 -3.520 4.687 -0.950 1.00 0.00 O ATOM 176 CB PRO A 12 -5.356 7.005 0.356 1.00 0.00 C ATOM 177 CG PRO A 12 -6.063 7.355 1.655 1.00 0.00 C ATOM 178 CD PRO A 12 -4.963 7.251 2.709 1.00 0.00 C ATOM 0 HA PRO A 12 -4.775 4.935 0.932 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.854 7.868 -0.081 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.048 6.625 -0.396 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.490 8.357 1.620 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.882 6.666 1.863 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.568 8.237 2.956 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.351 6.822 3.633 1.00 0.00 H new ATOM 186 N ARG A 13 -2.238 6.439 -0.439 1.00 0.00 N ATOM 187 CA ARG A 13 -1.239 5.817 -1.300 1.00 0.00 C ATOM 188 C ARG A 13 0.194 6.118 -0.869 1.00 0.00 C ATOM 189 O ARG A 13 1.081 6.394 -1.674 1.00 0.00 O ATOM 190 CB ARG A 13 -1.501 6.135 -2.788 1.00 0.00 C ATOM 191 CG ARG A 13 -2.846 6.761 -3.198 1.00 0.00 C ATOM 192 CD ARG A 13 -2.931 8.267 -2.894 1.00 0.00 C ATOM 193 NE ARG A 13 -1.901 9.026 -3.604 1.00 0.00 N ATOM 194 CZ ARG A 13 -2.012 9.449 -4.873 1.00 0.00 C ATOM 195 NH1 ARG A 13 -3.030 9.059 -5.654 1.00 0.00 N ATOM 196 NH2 ARG A 13 -1.092 10.284 -5.356 1.00 0.00 N ATOM 0 H ARG A 13 -2.047 7.369 -0.065 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.348 4.739 -1.182 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.711 6.807 -3.124 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.388 5.206 -3.347 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.003 6.603 -4.265 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.653 6.246 -2.677 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.916 8.639 -3.176 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.825 8.427 -1.821 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.042 9.248 -3.101 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.742 8.427 -5.287 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.093 9.394 -6.615 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.320 10.591 -4.764 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.160 10.616 -6.318 1.00 0.00 H new ATOM 210 N VAL A 14 0.417 5.876 0.423 1.00 0.00 N ATOM 211 CA VAL A 14 1.735 5.540 0.947 1.00 0.00 C ATOM 212 C VAL A 14 2.120 4.134 0.462 1.00 0.00 C ATOM 213 O VAL A 14 3.295 3.803 0.362 1.00 0.00 O ATOM 214 CB VAL A 14 1.705 5.624 2.459 1.00 0.00 C ATOM 215 CG1 VAL A 14 0.788 4.587 3.066 1.00 0.00 C ATOM 216 CG2 VAL A 14 3.120 5.393 2.993 1.00 0.00 C ATOM 0 H VAL A 14 -0.314 5.908 1.134 1.00 0.00 H new ATOM 0 HA VAL A 14 2.487 6.242 0.586 1.00 0.00 H new ATOM 0 HB VAL A 14 1.331 6.611 2.733 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.797 4.684 4.152 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.226 4.738 2.697 1.00 0.00 H new ATOM 0 HG13 VAL A 14 1.131 3.590 2.788 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.112 5.451 4.081 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.469 4.407 2.685 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.789 6.156 2.594 1.00 0.00 H new ATOM 226 N ARG A 15 1.099 3.326 0.169 1.00 0.00 N ATOM 227 CA ARG A 15 1.116 1.936 -0.273 1.00 0.00 C ATOM 228 C ARG A 15 2.276 1.662 -1.255 1.00 0.00 C ATOM 229 O ARG A 15 2.967 0.660 -1.096 1.00 0.00 O ATOM 230 CB ARG A 15 -0.255 1.599 -0.896 1.00 0.00 C ATOM 231 CG ARG A 15 -0.626 2.426 -2.110 1.00 0.00 C ATOM 232 CD ARG A 15 -0.279 1.709 -3.411 1.00 0.00 C ATOM 233 NE ARG A 15 -1.440 0.980 -3.941 1.00 0.00 N ATOM 234 CZ ARG A 15 -1.551 0.530 -5.201 1.00 0.00 C ATOM 235 NH1 ARG A 15 -0.526 0.637 -6.060 1.00 0.00 N ATOM 236 NH2 ARG A 15 -2.697 -0.032 -5.610 1.00 0.00 N ATOM 0 H ARG A 15 0.141 3.669 0.245 1.00 0.00 H new ATOM 0 HA ARG A 15 1.290 1.287 0.585 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.261 0.546 -1.177 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.025 1.731 -0.136 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.694 2.644 -2.089 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.104 3.382 -2.072 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.066 2.434 -4.148 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.543 1.014 -3.238 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.218 0.803 -3.305 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.350 1.064 -5.758 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.623 0.291 -7.015 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.482 -0.117 -4.964 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.784 -0.375 -6.567 1.00 0.00 H new ATOM 250 N GLY A 16 2.518 2.537 -2.244 1.00 0.00 N ATOM 251 CA GLY A 16 3.603 2.418 -3.214 1.00 0.00 C ATOM 252 C GLY A 16 4.986 2.300 -2.556 1.00 0.00 C ATOM 253 O GLY A 16 5.813 1.498 -2.986 1.00 0.00 O ATOM 0 H GLY A 16 1.945 3.368 -2.390 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.429 1.543 -3.840 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.592 3.288 -3.871 1.00 0.00 H new ATOM 257 N LEU A 17 5.212 3.076 -1.491 1.00 0.00 N ATOM 258 CA LEU A 17 6.358 3.047 -0.591 1.00 0.00 C ATOM 259 C LEU A 17 6.327 1.857 0.353 1.00 0.00 C ATOM 260 O LEU A 17 6.989 1.921 1.390 1.00 0.00 O ATOM 261 CB LEU A 17 6.374 4.336 0.259 1.00 0.00 C ATOM 262 CG LEU A 17 7.570 5.257 0.047 1.00 0.00 C ATOM 263 CD1 LEU A 17 7.423 6.349 1.105 1.00 0.00 C ATOM 264 CD2 LEU A 17 8.914 4.541 0.248 1.00 0.00 C ATOM 0 H LEU A 17 4.542 3.796 -1.219 1.00 0.00 H new ATOM 0 HA LEU A 17 7.250 2.967 -1.212 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.465 4.899 0.048 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.338 4.055 1.312 1.00 0.00 H new ATOM 0 HG LEU A 17 7.576 5.635 -0.975 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.250 7.054 1.017 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.480 6.875 0.956 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.434 5.898 2.097 1.00 0.00 H new ATOM 0 HD21 LEU A 17 9.730 5.245 0.084 1.00 0.00 H new ATOM 0 HD22 LEU A 17 8.970 4.151 1.264 1.00 0.00 H new ATOM 0 HD23 LEU A 17 8.997 3.718 -0.462 1.00 0.00 H new ATOM 276 N TYR A 18 5.589 0.786 0.035 1.00 0.00 N ATOM 277 CA TYR A 18 5.295 -0.147 1.109 1.00 0.00 C ATOM 278 C TYR A 18 5.210 -1.580 0.630 1.00 0.00 C ATOM 279 O TYR A 18 4.617 -2.422 1.305 1.00 0.00 O ATOM 280 CB TYR A 18 3.979 0.331 1.744 1.00 0.00 C ATOM 281 CG TYR A 18 4.091 0.560 3.230 1.00 0.00 C ATOM 282 CD1 TYR A 18 4.999 -0.176 4.010 1.00 0.00 C ATOM 283 CD2 TYR A 18 3.669 1.819 3.673 1.00 0.00 C ATOM 284 CE1 TYR A 18 5.573 0.406 5.149 1.00 0.00 C ATOM 285 CE2 TYR A 18 4.227 2.401 4.816 1.00 0.00 C ATOM 286 CZ TYR A 18 5.185 1.695 5.560 1.00 0.00 C ATOM 287 OH TYR A 18 5.751 2.266 6.662 1.00 0.00 O ATOM 0 H TYR A 18 5.213 0.560 -0.886 1.00 0.00 H new ATOM 0 HA TYR A 18 6.103 -0.154 1.841 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.665 1.257 1.262 1.00 0.00 H new ATOM 0 HB3 TYR A 18 3.201 -0.408 1.553 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.254 -1.188 3.733 1.00 0.00 H new ATOM 0 HD2 TYR A 18 2.903 2.348 3.125 1.00 0.00 H new ATOM 0 HE1 TYR A 18 6.316 -0.137 5.714 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.922 3.390 5.125 1.00 0.00 H new ATOM 0 HH TYR A 18 5.368 3.157 6.802 1.00 0.00 H new ATOM 297 N PHE A 19 5.890 -1.866 -0.480 1.00 0.00 N ATOM 298 CA PHE A 19 6.106 -3.220 -0.923 1.00 0.00 C ATOM 299 C PHE A 19 7.585 -3.436 -1.266 1.00 0.00 C ATOM 300 O PHE A 19 7.933 -3.569 -2.437 1.00 0.00 O ATOM 301 CB PHE A 19 5.164 -3.491 -2.107 1.00 0.00 C ATOM 302 CG PHE A 19 3.826 -2.762 -2.072 1.00 0.00 C ATOM 303 CD1 PHE A 19 2.824 -3.145 -1.159 1.00 0.00 C ATOM 304 CD2 PHE A 19 3.557 -1.724 -2.985 1.00 0.00 C ATOM 305 CE1 PHE A 19 1.529 -2.635 -1.293 1.00 0.00 C ATOM 306 CE2 PHE A 19 2.245 -1.272 -3.170 1.00 0.00 C ATOM 307 CZ PHE A 19 1.228 -1.725 -2.320 1.00 0.00 C ATOM 0 H PHE A 19 6.301 -1.158 -1.088 1.00 0.00 H new ATOM 0 HA PHE A 19 5.874 -3.935 -0.134 1.00 0.00 H new ATOM 0 HB2 PHE A 19 5.681 -3.218 -3.027 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.971 -4.563 -2.155 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.055 -3.831 -0.357 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.365 -1.275 -3.544 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.756 -2.942 -0.604 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.018 -0.577 -3.965 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.215 -1.376 -2.454 1.00 0.00 H new ATOM 317 N PRO A 20 8.462 -3.505 -0.245 1.00 0.00 N ATOM 318 CA PRO A 20 9.865 -3.866 -0.406 1.00 0.00 C ATOM 319 C PRO A 20 10.027 -5.179 -1.179 1.00 0.00 C ATOM 320 O PRO A 20 9.512 -6.215 -0.758 1.00 0.00 O ATOM 321 CB PRO A 20 10.434 -3.980 1.013 1.00 0.00 C ATOM 322 CG PRO A 20 9.553 -3.031 1.819 1.00 0.00 C ATOM 323 CD PRO A 20 8.189 -3.145 1.144 1.00 0.00 C ATOM 0 HA PRO A 20 10.398 -3.115 -0.990 1.00 0.00 H new ATOM 0 HB2 PRO A 20 10.375 -5.001 1.389 1.00 0.00 H new ATOM 0 HB3 PRO A 20 11.483 -3.686 1.051 1.00 0.00 H new ATOM 0 HG2 PRO A 20 9.506 -3.322 2.868 1.00 0.00 H new ATOM 0 HG3 PRO A 20 9.931 -2.009 1.788 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.574 -3.902 1.631 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.643 -2.204 1.204 1.00 0.00 H new ATOM 331 N ALA A 21 10.747 -5.134 -2.307 1.00 0.00 N ATOM 332 CA ALA A 21 10.999 -6.287 -3.159 1.00 0.00 C ATOM 333 C ALA A 21 12.216 -7.046 -2.631 1.00 0.00 C ATOM 334 O ALA A 21 13.237 -7.171 -3.307 1.00 0.00 O ATOM 335 CB ALA A 21 11.222 -5.803 -4.592 1.00 0.00 C ATOM 0 H ALA A 21 11.176 -4.276 -2.653 1.00 0.00 H new ATOM 0 HA ALA A 21 10.146 -6.966 -3.152 1.00 0.00 H new ATOM 0 HB1 ALA A 21 11.412 -6.659 -5.240 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.334 -5.275 -4.940 1.00 0.00 H new ATOM 0 HB3 ALA A 21 12.079 -5.130 -4.620 1.00 0.00 H new