USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 141 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 8 GLU CD :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD Set 1.1: A 1 GLY N :NH3+ 180:sc= -0.34 (180deg=0) USER MOD Set 1.2: B 18 SER OG : rot -150:sc= -0.345 USER MOD Set 2.1: A 9 TYR OH : rot 130:sc= -0.0224 USER MOD Set 2.2: B 15 THR OG1 : rot 137:sc= 0.19 USER MOD Single : A 5 HIS : no HD1:sc= -0.42 X(o=-0.42,f=-0.12) USER MOD Single : B 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL B 11 -5.557 8.433 0.266 1.00 0.00 N ATOM 2 CA VAL B 11 -4.234 8.761 -0.300 1.00 0.00 C ATOM 3 C VAL B 11 -3.779 10.138 0.173 1.00 0.00 C ATOM 4 O VAL B 11 -4.558 11.091 0.188 1.00 0.00 O ATOM 5 CB VAL B 11 -4.254 8.706 -1.849 1.00 0.00 C ATOM 6 CG1 VAL B 11 -5.289 9.664 -2.424 1.00 0.00 C ATOM 7 CG2 VAL B 11 -2.873 8.997 -2.423 1.00 0.00 C ATOM 0 HA VAL B 11 -3.525 8.013 0.055 1.00 0.00 H new ATOM 0 HB VAL B 11 -4.538 7.694 -2.139 1.00 0.00 H new ATOM 0 HG11 VAL B 11 -5.278 9.601 -3.512 1.00 0.00 H new ATOM 0 HG12 VAL B 11 -6.279 9.395 -2.055 1.00 0.00 H new ATOM 0 HG13 VAL B 11 -5.052 10.683 -2.117 1.00 0.00 H new ATOM 0 HG21 VAL B 11 -2.914 8.952 -3.511 1.00 0.00 H new ATOM 0 HG22 VAL B 11 -2.552 9.991 -2.113 1.00 0.00 H new ATOM 0 HG23 VAL B 11 -2.163 8.256 -2.056 1.00 0.00 H new ATOM 19 N GLY B 12 -2.522 10.226 0.580 1.00 0.00 N ATOM 20 CA GLY B 12 -1.973 11.471 1.065 1.00 0.00 C ATOM 21 C GLY B 12 -0.503 11.334 1.386 1.00 0.00 C ATOM 22 O GLY B 12 -0.076 10.305 1.914 1.00 0.00 O ATOM 0 H GLY B 12 -1.866 9.445 0.582 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -2.113 12.249 0.315 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -2.514 11.787 1.957 1.00 0.00 H new ATOM 26 N ILE B 13 0.274 12.357 1.058 1.00 0.00 N ATOM 27 CA ILE B 13 1.708 12.336 1.311 1.00 0.00 C ATOM 28 C ILE B 13 1.980 12.299 2.811 1.00 0.00 C ATOM 29 O ILE B 13 1.718 13.266 3.524 1.00 0.00 O ATOM 30 CB ILE B 13 2.410 13.563 0.689 1.00 0.00 C ATOM 31 CG1 ILE B 13 2.102 13.646 -0.810 1.00 0.00 C ATOM 32 CG2 ILE B 13 3.915 13.492 0.923 1.00 0.00 C ATOM 33 CD1 ILE B 13 2.687 14.868 -1.488 1.00 0.00 C ATOM 0 H ILE B 13 -0.064 13.212 0.616 1.00 0.00 H new ATOM 0 HA ILE B 13 2.111 11.437 0.844 1.00 0.00 H new ATOM 0 HB ILE B 13 2.031 14.464 1.172 1.00 0.00 H new ATOM 0 HG12 ILE B 13 2.486 12.751 -1.300 1.00 0.00 H new ATOM 0 HG13 ILE B 13 1.021 13.647 -0.950 1.00 0.00 H new ATOM 0 HG21 ILE B 13 4.394 14.364 0.478 1.00 0.00 H new ATOM 0 HG22 ILE B 13 4.116 13.474 1.994 1.00 0.00 H new ATOM 0 HG23 ILE B 13 4.312 12.587 0.464 1.00 0.00 H new ATOM 0 HD11 ILE B 13 2.427 14.856 -2.546 1.00 0.00 H new ATOM 0 HD12 ILE B 13 2.284 15.769 -1.025 1.00 0.00 H new ATOM 0 HD13 ILE B 13 3.772 14.859 -1.381 1.00 0.00 H new ATOM 45 N GLY B 14 2.494 11.172 3.278 1.00 0.00 N ATOM 46 CA GLY B 14 2.785 11.016 4.685 1.00 0.00 C ATOM 47 C GLY B 14 2.585 9.591 5.141 1.00 0.00 C ATOM 48 O GLY B 14 3.361 9.065 5.936 1.00 0.00 O ATOM 0 H GLY B 14 2.715 10.359 2.703 1.00 0.00 H new ATOM 0 HA2 GLY B 14 3.814 11.320 4.880 1.00 0.00 H new ATOM 0 HA3 GLY B 14 2.142 11.678 5.265 1.00 0.00 H new ATOM 52 N THR B 15 1.539 8.969 4.628 1.00 0.00 N ATOM 53 CA THR B 15 1.225 7.593 4.974 1.00 0.00 C ATOM 54 C THR B 15 2.144 6.626 4.228 1.00 0.00 C ATOM 55 O THR B 15 2.231 6.668 3.000 1.00 0.00 O ATOM 56 CB THR B 15 -0.237 7.263 4.628 1.00 0.00 C ATOM 57 OG1 THR B 15 -1.070 8.401 4.892 1.00 0.00 O ATOM 58 CG2 THR B 15 -0.730 6.074 5.441 1.00 0.00 C ATOM 0 H THR B 15 0.890 9.396 3.968 1.00 0.00 H new ATOM 0 HA THR B 15 1.375 7.480 6.048 1.00 0.00 H new ATOM 0 HB THR B 15 -0.289 7.009 3.569 1.00 0.00 H new ATOM 0 HG1 THR B 15 -1.705 8.520 4.155 1.00 0.00 H new ATOM 0 HG21 THR B 15 -1.766 5.859 5.180 1.00 0.00 H new ATOM 0 HG22 THR B 15 -0.112 5.203 5.223 1.00 0.00 H new ATOM 0 HG23 THR B 15 -0.665 6.308 6.504 1.00 0.00 H new ATOM 66 N PRO B 16 2.845 5.746 4.959 1.00 0.00 N ATOM 67 CA PRO B 16 3.756 4.771 4.359 1.00 0.00 C ATOM 68 C PRO B 16 3.006 3.713 3.556 1.00 0.00 C ATOM 69 O PRO B 16 2.199 2.958 4.102 1.00 0.00 O ATOM 70 CB PRO B 16 4.461 4.128 5.563 1.00 0.00 C ATOM 71 CG PRO B 16 4.138 5.001 6.730 1.00 0.00 C ATOM 72 CD PRO B 16 2.812 5.630 6.422 1.00 0.00 C ATOM 0 HA PRO B 16 4.445 5.240 3.657 1.00 0.00 H new ATOM 0 HB2 PRO B 16 4.108 3.110 5.726 1.00 0.00 H new ATOM 0 HB3 PRO B 16 5.538 4.071 5.402 1.00 0.00 H new ATOM 0 HG2 PRO B 16 4.089 4.419 7.651 1.00 0.00 H new ATOM 0 HG3 PRO B 16 4.906 5.761 6.873 1.00 0.00 H new ATOM 0 HD2 PRO B 16 1.981 5.011 6.761 1.00 0.00 H new ATOM 0 HD3 PRO B 16 2.703 6.602 6.903 1.00 0.00 H new ATOM 80 N ILE B 17 3.278 3.661 2.262 1.00 0.00 N ATOM 81 CA ILE B 17 2.635 2.694 1.387 1.00 0.00 C ATOM 82 C ILE B 17 3.256 1.314 1.562 1.00 0.00 C ATOM 83 O ILE B 17 4.444 1.190 1.860 1.00 0.00 O ATOM 84 CB ILE B 17 2.718 3.112 -0.097 1.00 0.00 C ATOM 85 CG1 ILE B 17 4.178 3.251 -0.543 1.00 0.00 C ATOM 86 CG2 ILE B 17 1.963 4.415 -0.320 1.00 0.00 C ATOM 87 CD1 ILE B 17 4.340 3.469 -2.032 1.00 0.00 C ATOM 0 H ILE B 17 3.941 4.278 1.794 1.00 0.00 H new ATOM 0 HA ILE B 17 1.583 2.659 1.672 1.00 0.00 H new ATOM 0 HB ILE B 17 2.254 2.333 -0.701 1.00 0.00 H new ATOM 0 HG12 ILE B 17 4.634 4.086 -0.011 1.00 0.00 H new ATOM 0 HG13 ILE B 17 4.724 2.353 -0.254 1.00 0.00 H new ATOM 0 HG21 ILE B 17 2.029 4.699 -1.370 1.00 0.00 H new ATOM 0 HG22 ILE B 17 0.917 4.281 -0.046 1.00 0.00 H new ATOM 0 HG23 ILE B 17 2.402 5.200 0.296 1.00 0.00 H new ATOM 0 HD11 ILE B 17 5.399 3.558 -2.274 1.00 0.00 H new ATOM 0 HD12 ILE B 17 3.915 2.623 -2.572 1.00 0.00 H new ATOM 0 HD13 ILE B 17 3.823 4.383 -2.324 1.00 0.00 H new ATOM 99 N SER B 18 2.450 0.282 1.380 1.00 0.00 N ATOM 100 CA SER B 18 2.920 -1.084 1.517 1.00 0.00 C ATOM 101 C SER B 18 2.055 -2.035 0.703 1.00 0.00 C ATOM 102 O SER B 18 1.085 -1.616 0.064 1.00 0.00 O ATOM 103 CB SER B 18 2.933 -1.497 2.987 1.00 0.00 C ATOM 104 OG SER B 18 1.813 -0.965 3.677 1.00 0.00 O ATOM 0 H SER B 18 1.463 0.366 1.136 1.00 0.00 H new ATOM 0 HA SER B 18 3.939 -1.137 1.133 1.00 0.00 H new ATOM 0 HB2 SER B 18 2.928 -2.584 3.062 1.00 0.00 H new ATOM 0 HB3 SER B 18 3.853 -1.149 3.458 1.00 0.00 H new ATOM 0 HG SER B 18 2.049 -0.813 4.616 1.00 0.00 H new ATOM 110 N PHE B 19 2.420 -3.307 0.718 1.00 0.00 N ATOM 111 CA PHE B 19 1.697 -4.325 -0.033 1.00 0.00 C ATOM 112 C PHE B 19 1.518 -5.584 0.803 1.00 0.00 C ATOM 113 O PHE B 19 2.041 -5.690 1.913 1.00 0.00 O ATOM 114 CB PHE B 19 2.454 -4.692 -1.322 1.00 0.00 C ATOM 115 CG PHE B 19 2.755 -3.535 -2.240 1.00 0.00 C ATOM 116 CD1 PHE B 19 3.798 -2.662 -1.967 1.00 0.00 C ATOM 117 CD2 PHE B 19 2.004 -3.333 -3.386 1.00 0.00 C ATOM 118 CE1 PHE B 19 4.081 -1.609 -2.816 1.00 0.00 C ATOM 119 CE2 PHE B 19 2.283 -2.283 -4.239 1.00 0.00 C ATOM 120 CZ PHE B 19 3.322 -1.419 -3.953 1.00 0.00 C ATOM 0 H PHE B 19 3.218 -3.662 1.245 1.00 0.00 H new ATOM 0 HA PHE B 19 0.721 -3.913 -0.288 1.00 0.00 H new ATOM 0 HB2 PHE B 19 3.394 -5.172 -1.049 1.00 0.00 H new ATOM 0 HB3 PHE B 19 1.868 -5.428 -1.872 1.00 0.00 H new ATOM 0 HD1 PHE B 19 4.396 -2.807 -1.080 1.00 0.00 H new ATOM 0 HD2 PHE B 19 1.190 -4.005 -3.616 1.00 0.00 H new ATOM 0 HE1 PHE B 19 4.895 -0.936 -2.590 1.00 0.00 H new ATOM 0 HE2 PHE B 19 1.689 -2.138 -5.129 1.00 0.00 H new ATOM 0 HZ PHE B 19 3.540 -0.596 -4.618 1.00 0.00 H new ATOM 130 N TYR B 20 0.785 -6.531 0.247 1.00 0.00 N ATOM 131 CA TYR B 20 0.533 -7.809 0.896 1.00 0.00 C ATOM 132 C TYR B 20 0.271 -8.872 -0.152 1.00 0.00 C ATOM 133 O TYR B 20 -0.047 -8.553 -1.300 1.00 0.00 O ATOM 134 CB TYR B 20 -0.645 -7.742 1.876 1.00 0.00 C ATOM 135 CG TYR B 20 -1.983 -7.389 1.250 1.00 0.00 C ATOM 136 CD1 TYR B 20 -2.747 -8.350 0.594 1.00 0.00 C ATOM 137 CD2 TYR B 20 -2.482 -6.098 1.319 1.00 0.00 C ATOM 138 CE1 TYR B 20 -3.966 -8.029 0.028 1.00 0.00 C ATOM 139 CE2 TYR B 20 -3.699 -5.769 0.756 1.00 0.00 C ATOM 140 CZ TYR B 20 -4.437 -6.736 0.112 1.00 0.00 C ATOM 141 OH TYR B 20 -5.649 -6.410 -0.449 1.00 0.00 O ATOM 0 H TYR B 20 0.346 -6.438 -0.669 1.00 0.00 H new ATOM 0 HA TYR B 20 1.422 -8.064 1.473 1.00 0.00 H new ATOM 0 HB2 TYR B 20 -0.738 -8.707 2.375 1.00 0.00 H new ATOM 0 HB3 TYR B 20 -0.416 -7.005 2.646 1.00 0.00 H new ATOM 0 HD1 TYR B 20 -2.381 -9.364 0.526 1.00 0.00 H new ATOM 0 HD2 TYR B 20 -1.908 -5.335 1.823 1.00 0.00 H new ATOM 0 HE1 TYR B 20 -4.546 -8.787 -0.477 1.00 0.00 H new ATOM 0 HE2 TYR B 20 -4.070 -4.757 0.821 1.00 0.00 H new ATOM 0 HH TYR B 20 -5.833 -5.459 -0.300 1.00 0.00 H new ATOM 151 N GLY B 21 0.413 -10.120 0.256 1.00 0.00 N ATOM 152 CA GLY B 21 0.194 -11.239 -0.643 1.00 0.00 C ATOM 153 C GLY B 21 1.048 -11.156 -1.892 1.00 0.00 C ATOM 154 O GLY B 21 0.482 -11.182 -3.002 1.00 0.00 O ATOM 155 OXT GLY B 21 2.285 -11.044 -1.766 1.00 0.00 O ATOM 0 H GLY B 21 0.679 -10.385 1.204 1.00 0.00 H new ATOM 0 HA2 GLY B 21 0.412 -12.170 -0.119 1.00 0.00 H new ATOM 0 HA3 GLY B 21 -0.858 -11.272 -0.927 1.00 0.00 H new TER 159 GLY B 21 ATOM 160 N GLY A 1 0.605 -3.362 4.360 1.00 0.00 N ATOM 161 CA GLY A 1 1.087 -4.000 5.567 1.00 0.00 C ATOM 162 C GLY A 1 2.589 -4.192 5.554 1.00 0.00 C ATOM 163 O GLY A 1 3.257 -3.977 6.563 1.00 0.00 O ATOM 0 H2 GLY A 1 -0.428 -3.252 4.414 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.807 -3.397 6.431 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.600 -4.968 5.683 1.00 0.00 H new ATOM 167 N GLY A 2 3.123 -4.601 4.410 1.00 0.00 N ATOM 168 CA GLY A 2 4.550 -4.821 4.296 1.00 0.00 C ATOM 169 C GLY A 2 4.946 -5.193 2.892 1.00 0.00 C ATOM 170 O GLY A 2 4.577 -4.516 1.931 1.00 0.00 O ATOM 0 H GLY A 2 2.592 -4.784 3.559 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.082 -3.919 4.597 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.852 -5.613 4.981 1.00 0.00 H new ATOM 174 N ALA A 3 5.683 -6.275 2.776 1.00 0.00 N ATOM 175 CA ALA A 3 6.119 -6.769 1.483 1.00 0.00 C ATOM 176 C ALA A 3 5.064 -7.704 0.904 1.00 0.00 C ATOM 177 O ALA A 3 4.553 -8.575 1.606 1.00 0.00 O ATOM 178 CB ALA A 3 7.458 -7.482 1.607 1.00 0.00 C ATOM 0 H ALA A 3 5.997 -6.836 3.568 1.00 0.00 H new ATOM 0 HA ALA A 3 6.248 -5.923 0.807 1.00 0.00 H new ATOM 0 HB1 ALA A 3 7.769 -7.845 0.628 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.206 -6.788 1.990 1.00 0.00 H new ATOM 0 HB3 ALA A 3 7.360 -8.324 2.292 1.00 0.00 H new ATOM 184 N GLY A 4 4.737 -7.518 -0.365 1.00 0.00 N ATOM 185 CA GLY A 4 3.742 -8.356 -1.000 1.00 0.00 C ATOM 186 C GLY A 4 3.544 -7.995 -2.455 1.00 0.00 C ATOM 187 O GLY A 4 4.505 -7.652 -3.149 1.00 0.00 O ATOM 0 H GLY A 4 5.143 -6.802 -0.967 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.045 -9.400 -0.923 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.794 -8.259 -0.470 1.00 0.00 H new ATOM 191 N HIS A 5 2.306 -8.069 -2.927 1.00 0.00 N ATOM 192 CA HIS A 5 2.006 -7.746 -4.317 1.00 0.00 C ATOM 193 C HIS A 5 0.823 -6.791 -4.414 1.00 0.00 C ATOM 194 O HIS A 5 0.845 -5.846 -5.199 1.00 0.00 O ATOM 195 CB HIS A 5 1.716 -9.016 -5.129 1.00 0.00 C ATOM 196 CG HIS A 5 2.808 -10.043 -5.065 1.00 0.00 C ATOM 197 ND1 HIS A 5 4.139 -9.743 -5.259 1.00 0.00 N ATOM 198 CD2 HIS A 5 2.759 -11.373 -4.824 1.00 0.00 C ATOM 199 CE1 HIS A 5 4.857 -10.843 -5.138 1.00 0.00 C ATOM 200 NE2 HIS A 5 4.046 -11.850 -4.872 1.00 0.00 N ATOM 0 H HIS A 5 1.497 -8.348 -2.372 1.00 0.00 H new ATOM 0 HA HIS A 5 2.886 -7.257 -4.735 1.00 0.00 H new ATOM 0 HB2 HIS A 5 0.790 -9.462 -4.768 1.00 0.00 H new ATOM 0 HB3 HIS A 5 1.552 -8.740 -6.170 1.00 0.00 H new ATOM 0 HD2 HIS A 5 1.870 -11.954 -4.629 1.00 0.00 H new ATOM 0 HE1 HIS A 5 5.930 -10.909 -5.240 1.00 0.00 H new ATOM 0 HE2 HIS A 5 4.328 -12.819 -4.727 1.00 0.00 H new ATOM 209 N VAL A 6 -0.207 -7.038 -3.616 1.00 0.00 N ATOM 210 CA VAL A 6 -1.391 -6.189 -3.622 1.00 0.00 C ATOM 211 C VAL A 6 -1.210 -5.025 -2.652 1.00 0.00 C ATOM 212 O VAL A 6 -0.901 -5.234 -1.482 1.00 0.00 O ATOM 213 CB VAL A 6 -2.658 -6.986 -3.241 1.00 0.00 C ATOM 214 CG1 VAL A 6 -3.908 -6.139 -3.433 1.00 0.00 C ATOM 215 CG2 VAL A 6 -2.750 -8.271 -4.051 1.00 0.00 C ATOM 0 H VAL A 6 -0.247 -7.817 -2.958 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.518 -5.805 -4.634 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.586 -7.252 -2.186 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.788 -6.721 -3.158 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.848 -5.253 -2.801 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.985 -5.836 -4.477 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.650 -8.817 -3.767 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.793 -8.029 -5.113 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.874 -8.889 -3.854 1.00 0.00 H new ATOM 225 N PRO A 7 -1.385 -3.784 -3.127 1.00 0.00 N ATOM 226 CA PRO A 7 -1.227 -2.588 -2.292 1.00 0.00 C ATOM 227 C PRO A 7 -2.273 -2.497 -1.184 1.00 0.00 C ATOM 228 O PRO A 7 -3.466 -2.689 -1.420 1.00 0.00 O ATOM 229 CB PRO A 7 -1.394 -1.429 -3.280 1.00 0.00 C ATOM 230 CG PRO A 7 -2.150 -2.003 -4.428 1.00 0.00 C ATOM 231 CD PRO A 7 -1.737 -3.445 -4.517 1.00 0.00 C ATOM 0 HA PRO A 7 -0.268 -2.589 -1.773 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.936 -0.599 -2.826 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.427 -1.041 -3.599 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -3.225 -1.914 -4.271 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.918 -1.473 -5.352 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.546 -4.073 -4.891 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -0.891 -3.580 -5.191 1.00 0.00 H new ATOM 239 N GLU A 8 -1.818 -2.189 0.023 1.00 0.00 N ATOM 240 CA GLU A 8 -2.711 -2.055 1.167 1.00 0.00 C ATOM 241 C GLU A 8 -2.843 -0.595 1.575 1.00 0.00 C ATOM 242 O GLU A 8 -2.593 -0.228 2.722 1.00 0.00 O ATOM 243 CB GLU A 8 -2.240 -2.908 2.352 1.00 0.00 C ATOM 244 CG GLU A 8 -0.750 -3.210 2.355 1.00 0.00 C ATOM 245 CD GLU A 8 -0.306 -3.949 3.602 1.00 0.00 C ATOM 246 OE1 GLU A 8 -0.804 -5.064 3.861 1.00 0.00 O ATOM 0 H GLU A 8 -0.834 -2.027 0.236 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.692 -2.422 0.866 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.496 -2.394 3.278 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.789 -3.849 2.347 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.502 -3.806 1.477 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.194 -2.276 2.274 1.00 0.00 H new ATOM 253 N TYR A 9 -3.241 0.229 0.620 1.00 0.00 N ATOM 254 CA TYR A 9 -3.420 1.653 0.855 1.00 0.00 C ATOM 255 C TYR A 9 -4.306 2.251 -0.225 1.00 0.00 C ATOM 256 O TYR A 9 -4.412 1.708 -1.326 1.00 0.00 O ATOM 257 CB TYR A 9 -2.071 2.380 0.895 1.00 0.00 C ATOM 258 CG TYR A 9 -2.168 3.849 1.249 1.00 0.00 C ATOM 259 CD1 TYR A 9 -2.824 4.263 2.402 1.00 0.00 C ATOM 260 CD2 TYR A 9 -1.605 4.821 0.431 1.00 0.00 C ATOM 261 CE1 TYR A 9 -2.917 5.601 2.729 1.00 0.00 C ATOM 262 CE2 TYR A 9 -1.693 6.162 0.753 1.00 0.00 C ATOM 263 CZ TYR A 9 -2.350 6.546 1.902 1.00 0.00 C ATOM 264 OH TYR A 9 -2.441 7.883 2.226 1.00 0.00 O ATOM 0 H TYR A 9 -3.448 -0.067 -0.334 1.00 0.00 H new ATOM 0 HA TYR A 9 -3.901 1.781 1.825 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -1.425 1.885 1.620 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -1.590 2.283 -0.078 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -3.269 3.525 3.053 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -1.090 4.524 -0.471 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -3.432 5.905 3.628 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -1.249 6.905 0.107 1.00 0.00 H new ATOM 0 HH TYR A 9 -1.552 8.293 2.176 1.00 0.00 H new ATOM 274 N PHE A 10 -4.929 3.365 0.106 1.00 0.00 N ATOM 275 CA PHE A 10 -5.813 4.070 -0.806 1.00 0.00 C ATOM 276 C PHE A 10 -5.961 5.508 -0.328 1.00 0.00 C ATOM 277 O PHE A 10 -5.600 5.777 0.838 1.00 0.00 O ATOM 278 CB PHE A 10 -7.182 3.380 -0.864 1.00 0.00 C ATOM 279 CG PHE A 10 -8.102 3.932 -1.918 1.00 0.00 C ATOM 280 CD1 PHE A 10 -7.675 4.069 -3.230 1.00 0.00 C ATOM 281 CD2 PHE A 10 -9.394 4.313 -1.596 1.00 0.00 C ATOM 282 CE1 PHE A 10 -8.519 4.577 -4.199 1.00 0.00 C ATOM 283 CE2 PHE A 10 -10.243 4.821 -2.561 1.00 0.00 C ATOM 284 CZ PHE A 10 -9.805 4.953 -3.864 1.00 0.00 C ATOM 285 OXT PHE A 10 -6.405 6.371 -1.113 1.00 0.00 O ATOM 0 H PHE A 10 -4.837 3.810 1.019 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.390 4.060 -1.810 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.033 2.316 -1.047 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -7.665 3.471 0.109 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -6.671 3.775 -3.498 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -9.742 4.212 -0.579 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -8.173 4.680 -5.217 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -11.248 5.114 -2.296 1.00 0.00 H new ATOM 0 HZ PHE A 10 -10.467 5.350 -4.620 1.00 0.00 H new TER 295 PHE A 10