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 46:sc= 1.54 USER MOD Set 1.2: A 6 HIS : no HE2:sc= -0.852 K(o=0.69,f=-3.9!) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc=-0.00923 X(o=-0.0092,f=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N THR A 3 -6.125 -4.928 -2.916 1.00 0.00 N ATOM 29 CA THR A 3 -5.462 -3.651 -3.142 1.00 0.00 C ATOM 30 C THR A 3 -6.162 -2.518 -2.399 1.00 0.00 C ATOM 31 O THR A 3 -5.527 -1.521 -2.063 1.00 0.00 O ATOM 32 CB THR A 3 -5.422 -3.394 -4.656 1.00 0.00 C ATOM 33 OG1 THR A 3 -4.494 -2.365 -4.939 1.00 0.00 O ATOM 34 CG2 THR A 3 -6.784 -2.975 -5.225 1.00 0.00 C ATOM 0 HA THR A 3 -4.446 -3.689 -2.749 1.00 0.00 H new ATOM 0 HB THR A 3 -5.131 -4.335 -5.124 1.00 0.00 H new ATOM 0 HG1 THR A 3 -3.667 -2.523 -4.438 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.694 -2.807 -6.298 1.00 0.00 H new ATOM 0 HG22 THR A 3 -7.513 -3.764 -5.041 1.00 0.00 H new ATOM 0 HG23 THR A 3 -7.114 -2.056 -4.741 1.00 0.00 H new ATOM 42 N THR A 4 -7.454 -2.689 -2.106 1.00 0.00 N ATOM 43 CA THR A 4 -8.186 -1.795 -1.224 1.00 0.00 C ATOM 44 C THR A 4 -7.598 -1.885 0.184 1.00 0.00 C ATOM 45 O THR A 4 -7.665 -0.919 0.941 1.00 0.00 O ATOM 46 CB THR A 4 -9.670 -2.187 -1.238 1.00 0.00 C ATOM 47 OG1 THR A 4 -10.126 -2.179 -2.573 1.00 0.00 O ATOM 48 CG2 THR A 4 -10.524 -1.206 -0.429 1.00 0.00 C ATOM 0 H THR A 4 -8.017 -3.454 -2.478 1.00 0.00 H new ATOM 0 HA THR A 4 -8.099 -0.763 -1.563 1.00 0.00 H new ATOM 0 HB THR A 4 -9.764 -3.176 -0.789 1.00 0.00 H new ATOM 0 HG1 THR A 4 -11.073 -2.430 -2.597 1.00 0.00 H new ATOM 0 HG21 THR A 4 -11.568 -1.518 -0.464 1.00 0.00 H new ATOM 0 HG22 THR A 4 -10.183 -1.194 0.606 1.00 0.00 H new ATOM 0 HG23 THR A 4 -10.430 -0.206 -0.853 1.00 0.00 H new ATOM 56 N PHE A 5 -6.995 -3.032 0.525 1.00 0.00 N ATOM 57 CA PHE A 5 -6.346 -3.203 1.807 1.00 0.00 C ATOM 58 C PHE A 5 -5.103 -2.337 1.906 1.00 0.00 C ATOM 59 O PHE A 5 -5.022 -1.508 2.813 1.00 0.00 O ATOM 60 CB PHE A 5 -6.063 -4.696 2.052 1.00 0.00 C ATOM 61 CG PHE A 5 -5.038 -4.871 3.157 1.00 0.00 C ATOM 62 CD1 PHE A 5 -5.321 -4.294 4.409 1.00 0.00 C ATOM 63 CD2 PHE A 5 -3.697 -5.098 2.791 1.00 0.00 C ATOM 64 CE1 PHE A 5 -4.280 -3.799 5.213 1.00 0.00 C ATOM 65 CE2 PHE A 5 -2.656 -4.630 3.608 1.00 0.00 C ATOM 66 CZ PHE A 5 -2.944 -3.945 4.800 1.00 0.00 C ATOM 0 H PHE A 5 -6.950 -3.851 -0.081 1.00 0.00 H new ATOM 0 HA PHE A 5 -7.011 -2.865 2.601 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -6.987 -5.207 2.321 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -5.699 -5.158 1.134 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -6.343 -4.231 4.753 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -3.469 -5.633 1.881 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.506 -3.307 6.147 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.629 -4.797 3.319 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.143 -3.533 5.396 1.00 0.00 H new ATOM 76 N HIS A 6 -4.136 -2.518 1.009 1.00 0.00 N ATOM 77 CA HIS A 6 -2.825 -1.947 1.323 1.00 0.00 C ATOM 78 C HIS A 6 -2.781 -0.435 1.160 1.00 0.00 C ATOM 79 O HIS A 6 -1.930 0.215 1.758 1.00 0.00 O ATOM 80 CB HIS A 6 -1.682 -2.579 0.523 1.00 0.00 C ATOM 81 CG HIS A 6 -1.968 -2.883 -0.914 1.00 0.00 C ATOM 82 ND1 HIS A 6 -1.460 -4.020 -1.540 1.00 0.00 N ATOM 83 CD2 HIS A 6 -2.499 -2.053 -1.852 1.00 0.00 C ATOM 84 CE1 HIS A 6 -1.689 -3.819 -2.840 1.00 0.00 C ATOM 85 NE2 HIS A 6 -2.286 -2.640 -3.083 1.00 0.00 N ATOM 0 H HIS A 6 -4.218 -3.016 0.123 1.00 0.00 H new ATOM 0 HA HIS A 6 -2.675 -2.186 2.376 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -0.823 -1.910 0.567 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -1.390 -3.506 1.017 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -1.013 -4.826 -1.103 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -2.994 -1.111 -1.668 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -1.423 -4.526 -3.612 1.00 0.00 H new ATOM 94 N GLN A 7 -3.771 0.105 0.465 1.00 0.00 N ATOM 95 CA GLN A 7 -4.177 1.477 0.355 1.00 0.00 C ATOM 96 C GLN A 7 -4.001 2.166 1.716 1.00 0.00 C ATOM 97 O GLN A 7 -3.612 3.312 1.768 1.00 0.00 O ATOM 98 CB GLN A 7 -5.655 1.491 -0.176 1.00 0.00 C ATOM 99 CG GLN A 7 -5.905 2.879 -0.608 1.00 0.00 C ATOM 100 CD GLN A 7 -7.296 3.135 -1.179 1.00 0.00 C ATOM 101 OE1 GLN A 7 -7.983 4.057 -0.749 1.00 0.00 O ATOM 102 NE2 GLN A 7 -7.716 2.325 -2.153 1.00 0.00 N ATOM 0 H GLN A 7 -4.375 -0.492 -0.100 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.564 2.039 -0.350 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.781 0.793 -1.004 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.355 1.190 0.604 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.750 3.542 0.243 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -5.164 3.148 -1.361 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.115 1.570 -2.483 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.638 2.461 -2.567 1.00 0.00 H new ATOM 111 N ALA A 8 -4.266 1.486 2.823 1.00 0.00 N ATOM 112 CA ALA A 8 -4.348 2.014 4.166 1.00 0.00 C ATOM 113 C ALA A 8 -3.120 1.777 5.003 1.00 0.00 C ATOM 114 O ALA A 8 -3.278 1.600 6.213 1.00 0.00 O ATOM 115 CB ALA A 8 -5.511 1.285 4.824 1.00 0.00 C ATOM 0 H ALA A 8 -4.441 0.481 2.798 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.465 3.096 4.102 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.629 1.639 5.848 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.426 1.480 4.265 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.312 0.213 4.831 1.00 0.00 H new ATOM 121 N LEU A 9 -1.921 1.714 4.421 1.00 0.00 N ATOM 122 CA LEU A 9 -0.882 1.066 5.198 1.00 0.00 C ATOM 123 C LEU A 9 -0.502 1.950 6.369 1.00 0.00 C ATOM 124 O LEU A 9 -0.452 1.516 7.518 1.00 0.00 O ATOM 125 CB LEU A 9 0.303 0.689 4.289 1.00 0.00 C ATOM 126 CG LEU A 9 0.235 -0.809 3.916 1.00 0.00 C ATOM 127 CD1 LEU A 9 0.883 -1.080 2.565 1.00 0.00 C ATOM 128 CD2 LEU A 9 1.012 -1.680 4.903 1.00 0.00 C ATOM 0 H LEU A 9 -1.664 2.069 3.500 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.244 0.129 5.620 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.285 1.297 3.385 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.243 0.902 4.798 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.828 -1.050 3.916 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.816 -2.144 2.336 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.367 -0.510 1.793 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.931 -0.781 2.597 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.937 -2.725 4.603 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.059 -1.378 4.909 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.594 -1.559 5.902 1.00 0.00 H new ATOM 140 N LEU A 10 -0.348 3.209 6.014 1.00 0.00 N ATOM 141 CA LEU A 10 -0.223 4.384 6.872 1.00 0.00 C ATOM 142 C LEU A 10 -0.990 5.592 6.325 1.00 0.00 C ATOM 143 O LEU A 10 -0.916 6.674 6.903 1.00 0.00 O ATOM 144 CB LEU A 10 1.238 4.756 6.995 1.00 0.00 C ATOM 145 CG LEU A 10 1.989 3.609 7.665 1.00 0.00 C ATOM 146 CD1 LEU A 10 3.434 4.026 7.669 1.00 0.00 C ATOM 147 CD2 LEU A 10 1.579 3.356 9.128 1.00 0.00 C ATOM 0 H LEU A 10 -0.302 3.466 5.028 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.649 4.126 7.841 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.659 4.957 6.010 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.346 5.669 7.580 1.00 0.00 H new ATOM 0 HG LEU A 10 1.774 2.690 7.119 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.036 3.247 8.137 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.772 4.179 6.644 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.543 4.955 8.229 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.159 2.525 9.530 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.770 4.252 9.719 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.518 3.112 9.171 1.00 0.00 H new ATOM 159 N ASP A 11 -1.708 5.401 5.214 1.00 0.00 N ATOM 160 CA ASP A 11 -2.193 6.493 4.344 1.00 0.00 C ATOM 161 C ASP A 11 -2.685 5.928 3.009 1.00 0.00 C ATOM 162 O ASP A 11 -1.962 5.109 2.461 1.00 0.00 O ATOM 163 CB ASP A 11 -1.059 7.455 3.978 1.00 0.00 C ATOM 164 CG ASP A 11 -1.527 8.643 3.142 1.00 0.00 C ATOM 165 OD1 ASP A 11 -1.505 8.560 1.914 1.00 0.00 O ATOM 166 OD2 ASP A 11 -1.945 9.738 3.835 1.00 0.00 O ATOM 0 H ASP A 11 -1.976 4.474 4.884 1.00 0.00 H new ATOM 0 HA ASP A 11 -2.984 7.001 4.897 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -0.594 7.823 4.892 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.292 6.910 3.427 1.00 0.00 H new ATOM 172 N PRO A 12 -3.800 6.410 2.422 1.00 0.00 N ATOM 173 CA PRO A 12 -4.291 6.045 1.088 1.00 0.00 C ATOM 174 C PRO A 12 -3.254 5.686 0.045 1.00 0.00 C ATOM 175 O PRO A 12 -3.499 4.687 -0.632 1.00 0.00 O ATOM 176 CB PRO A 12 -5.158 7.233 0.675 1.00 0.00 C ATOM 177 CG PRO A 12 -5.815 7.619 1.996 1.00 0.00 C ATOM 178 CD PRO A 12 -4.706 7.384 3.019 1.00 0.00 C ATOM 0 HA PRO A 12 -4.832 5.101 1.148 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.564 8.048 0.261 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.893 6.958 -0.082 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.146 8.657 1.993 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.692 7.005 2.204 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.183 8.313 3.247 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.115 7.010 3.958 1.00 0.00 H new ATOM 186 N ARG A 13 -2.127 6.389 -0.137 1.00 0.00 N ATOM 187 CA ARG A 13 -1.147 5.694 -0.955 1.00 0.00 C ATOM 188 C ARG A 13 0.293 5.963 -0.522 1.00 0.00 C ATOM 189 O ARG A 13 1.182 6.234 -1.327 1.00 0.00 O ATOM 190 CB ARG A 13 -1.381 5.957 -2.461 1.00 0.00 C ATOM 191 CG ARG A 13 -2.690 6.629 -2.914 1.00 0.00 C ATOM 192 CD ARG A 13 -2.701 8.150 -2.681 1.00 0.00 C ATOM 193 NE ARG A 13 -1.645 8.825 -3.436 1.00 0.00 N ATOM 194 CZ ARG A 13 -1.750 9.183 -4.724 1.00 0.00 C ATOM 195 NH1 ARG A 13 -2.799 8.808 -5.471 1.00 0.00 N ATOM 196 NH2 ARG A 13 -0.794 9.939 -5.264 1.00 0.00 N ATOM 0 H ARG A 13 -1.894 7.316 0.220 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.299 4.627 -0.790 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.556 6.573 -2.818 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.309 4.999 -2.976 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.846 6.429 -3.974 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.526 6.180 -2.378 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.670 8.555 -2.971 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.575 8.355 -1.618 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.773 9.037 -2.951 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.539 8.238 -5.061 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.857 9.093 -6.449 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.002 10.236 -4.699 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.858 10.220 -6.242 1.00 0.00 H new ATOM 210 N VAL A 14 0.524 5.709 0.769 1.00 0.00 N ATOM 211 CA VAL A 14 1.852 5.323 1.242 1.00 0.00 C ATOM 212 C VAL A 14 2.190 3.950 0.639 1.00 0.00 C ATOM 213 O VAL A 14 3.346 3.668 0.344 1.00 0.00 O ATOM 214 CB VAL A 14 1.886 5.280 2.761 1.00 0.00 C ATOM 215 CG1 VAL A 14 0.833 4.342 3.319 1.00 0.00 C ATOM 216 CG2 VAL A 14 3.254 4.794 3.247 1.00 0.00 C ATOM 0 H VAL A 14 -0.187 5.764 1.499 1.00 0.00 H new ATOM 0 HA VAL A 14 2.595 6.056 0.926 1.00 0.00 H new ATOM 0 HB VAL A 14 1.689 6.293 3.111 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.889 4.338 4.408 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.156 4.679 3.008 1.00 0.00 H new ATOM 0 HG13 VAL A 14 1.008 3.334 2.943 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.265 4.768 4.337 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.444 3.794 2.858 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.029 5.474 2.893 1.00 0.00 H new ATOM 226 N ARG A 15 1.140 3.136 0.463 1.00 0.00 N ATOM 227 CA ARG A 15 1.078 1.772 -0.064 1.00 0.00 C ATOM 228 C ARG A 15 2.166 1.550 -1.138 1.00 0.00 C ATOM 229 O ARG A 15 2.959 0.626 -0.991 1.00 0.00 O ATOM 230 CB ARG A 15 -0.366 1.491 -0.561 1.00 0.00 C ATOM 231 CG ARG A 15 -0.793 2.317 -1.759 1.00 0.00 C ATOM 232 CD ARG A 15 -0.635 1.544 -3.068 1.00 0.00 C ATOM 233 NE ARG A 15 -1.817 0.723 -3.372 1.00 0.00 N ATOM 234 CZ ARG A 15 -3.027 1.193 -3.731 1.00 0.00 C ATOM 235 NH1 ARG A 15 -3.252 2.511 -3.828 1.00 0.00 N ATOM 236 NH2 ARG A 15 -4.027 0.342 -3.997 1.00 0.00 N ATOM 0 H ARG A 15 0.207 3.459 0.717 1.00 0.00 H new ATOM 0 HA ARG A 15 1.297 1.046 0.719 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.449 0.435 -0.816 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.061 1.677 0.258 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.833 2.620 -1.639 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.198 3.229 -1.802 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.462 2.246 -3.884 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.245 0.903 -3.006 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.711 -0.289 -3.305 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.502 3.172 -3.629 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.174 2.852 -4.101 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.873 -0.664 -3.928 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.943 0.700 -4.269 1.00 0.00 H new ATOM 250 N GLY A 16 2.266 2.404 -2.169 1.00 0.00 N ATOM 251 CA GLY A 16 3.197 2.266 -3.283 1.00 0.00 C ATOM 252 C GLY A 16 4.664 2.184 -2.844 1.00 0.00 C ATOM 253 O GLY A 16 5.439 1.422 -3.418 1.00 0.00 O ATOM 0 H GLY A 16 1.679 3.234 -2.246 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.944 1.370 -3.849 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.074 3.114 -3.957 1.00 0.00 H new ATOM 257 N LEU A 17 5.037 2.960 -1.821 1.00 0.00 N ATOM 258 CA LEU A 17 6.362 3.026 -1.220 1.00 0.00 C ATOM 259 C LEU A 17 6.606 1.891 -0.240 1.00 0.00 C ATOM 260 O LEU A 17 7.537 2.003 0.557 1.00 0.00 O ATOM 261 CB LEU A 17 6.508 4.361 -0.460 1.00 0.00 C ATOM 262 CG LEU A 17 7.485 5.366 -1.062 1.00 0.00 C ATOM 263 CD1 LEU A 17 7.493 6.545 -0.090 1.00 0.00 C ATOM 264 CD2 LEU A 17 8.907 4.803 -1.196 1.00 0.00 C ATOM 0 H LEU A 17 4.379 3.594 -1.368 1.00 0.00 H new ATOM 0 HA LEU A 17 7.090 2.945 -2.027 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.526 4.830 -0.397 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.823 4.143 0.561 1.00 0.00 H new ATOM 0 HG LEU A 17 7.174 5.638 -2.071 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.175 7.313 -0.455 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.488 6.960 -0.013 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.822 6.205 0.892 1.00 0.00 H new ATOM 0 HD21 LEU A 17 9.559 5.561 -1.630 1.00 0.00 H new ATOM 0 HD22 LEU A 17 9.282 4.522 -0.212 1.00 0.00 H new ATOM 0 HD23 LEU A 17 8.891 3.925 -1.842 1.00 0.00 H new ATOM 276 N TYR A 18 5.812 0.811 -0.275 1.00 0.00 N ATOM 277 CA TYR A 18 5.780 -0.002 0.932 1.00 0.00 C ATOM 278 C TYR A 18 5.679 -1.486 0.627 1.00 0.00 C ATOM 279 O TYR A 18 5.269 -2.273 1.481 1.00 0.00 O ATOM 280 CB TYR A 18 4.590 0.525 1.753 1.00 0.00 C ATOM 281 CG TYR A 18 5.074 1.070 3.063 1.00 0.00 C ATOM 282 CD1 TYR A 18 5.523 0.206 4.070 1.00 0.00 C ATOM 283 CD2 TYR A 18 5.562 2.387 3.001 1.00 0.00 C ATOM 284 CE1 TYR A 18 6.444 0.679 5.022 1.00 0.00 C ATOM 285 CE2 TYR A 18 6.472 2.865 3.948 1.00 0.00 C ATOM 286 CZ TYR A 18 6.914 2.007 4.970 1.00 0.00 C ATOM 287 OH TYR A 18 7.810 2.447 5.900 1.00 0.00 O ATOM 0 H TYR A 18 5.233 0.504 -1.056 1.00 0.00 H new ATOM 0 HA TYR A 18 6.709 0.085 1.496 1.00 0.00 H new ATOM 0 HB2 TYR A 18 4.069 1.304 1.196 1.00 0.00 H new ATOM 0 HB3 TYR A 18 3.873 -0.277 1.926 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.166 -0.812 4.115 1.00 0.00 H new ATOM 0 HD2 TYR A 18 5.228 3.040 2.208 1.00 0.00 H new ATOM 0 HE1 TYR A 18 6.795 0.018 5.801 1.00 0.00 H new ATOM 0 HE2 TYR A 18 6.832 3.882 3.895 1.00 0.00 H new ATOM 0 HH TYR A 18 8.033 3.385 5.722 1.00 0.00 H new ATOM 297 N PHE A 19 6.142 -1.868 -0.562 1.00 0.00 N ATOM 298 CA PHE A 19 6.264 -3.249 -0.969 1.00 0.00 C ATOM 299 C PHE A 19 7.647 -3.486 -1.598 1.00 0.00 C ATOM 300 O PHE A 19 7.758 -3.614 -2.817 1.00 0.00 O ATOM 301 CB PHE A 19 5.110 -3.574 -1.930 1.00 0.00 C ATOM 302 CG PHE A 19 3.818 -2.795 -1.718 1.00 0.00 C ATOM 303 CD1 PHE A 19 2.983 -3.068 -0.616 1.00 0.00 C ATOM 304 CD2 PHE A 19 3.384 -1.872 -2.687 1.00 0.00 C ATOM 305 CE1 PHE A 19 1.667 -2.598 -0.607 1.00 0.00 C ATOM 306 CE2 PHE A 19 2.046 -1.458 -2.717 1.00 0.00 C ATOM 307 CZ PHE A 19 1.180 -1.837 -1.683 1.00 0.00 C ATOM 0 H PHE A 19 6.446 -1.206 -1.276 1.00 0.00 H new ATOM 0 HA PHE A 19 6.191 -3.920 -0.113 1.00 0.00 H new ATOM 0 HB2 PHE A 19 5.453 -3.397 -2.949 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.886 -4.638 -1.849 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.359 -3.639 0.220 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.085 -1.481 -3.410 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.022 -2.821 0.230 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.684 -0.850 -3.533 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.141 -1.545 -1.713 1.00 0.00 H new ATOM 317 N PRO A 20 8.712 -3.564 -0.777 1.00 0.00 N ATOM 318 CA PRO A 20 10.052 -3.963 -1.199 1.00 0.00 C ATOM 319 C PRO A 20 10.051 -5.254 -2.024 1.00 0.00 C ATOM 320 O PRO A 20 9.272 -6.167 -1.749 1.00 0.00 O ATOM 321 CB PRO A 20 10.857 -4.155 0.089 1.00 0.00 C ATOM 322 CG PRO A 20 10.175 -3.213 1.073 1.00 0.00 C ATOM 323 CD PRO A 20 8.710 -3.226 0.639 1.00 0.00 C ATOM 0 HA PRO A 20 10.482 -3.201 -1.848 1.00 0.00 H new ATOM 0 HB2 PRO A 20 10.824 -5.189 0.433 1.00 0.00 H new ATOM 0 HB3 PRO A 20 11.907 -3.899 -0.051 1.00 0.00 H new ATOM 0 HG2 PRO A 20 10.290 -3.557 2.101 1.00 0.00 H new ATOM 0 HG3 PRO A 20 10.597 -2.209 1.024 1.00 0.00 H new ATOM 0 HD2 PRO A 20 8.140 -3.956 1.213 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.245 -2.255 0.807 1.00 0.00 H new ATOM 331 N ALA A 21 10.945 -5.336 -3.016 1.00 0.00 N ATOM 332 CA ALA A 21 11.087 -6.497 -3.885 1.00 0.00 C ATOM 333 C ALA A 21 12.004 -7.526 -3.220 1.00 0.00 C ATOM 334 O ALA A 21 13.071 -7.862 -3.732 1.00 0.00 O ATOM 335 CB ALA A 21 11.648 -6.036 -5.230 1.00 0.00 C ATOM 0 H ALA A 21 11.597 -4.583 -3.236 1.00 0.00 H new ATOM 0 HA ALA A 21 10.120 -6.971 -4.053 1.00 0.00 H new ATOM 0 HB1 ALA A 21 11.760 -6.895 -5.891 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.965 -5.317 -5.682 1.00 0.00 H new ATOM 0 HB3 ALA A 21 12.620 -5.567 -5.077 1.00 0.00 H new