USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=5 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 H2 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD Set 1.1: A 9 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: B 18 SER OG : rot 180:sc= -0.0332 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -1.08 (180deg=-1.08) USER MOD Single : A 5 HIS : no HE2:sc= -0.707! C(o=-0.71!,f=-7.7!) USER MOD Single : B 15 THR OG1 : rot 43:sc= 0.0234 USER MOD Single : B 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL B 11 0.680 5.273 2.082 1.00 0.00 N ATOM 2 CA VAL B 11 1.775 5.895 2.856 1.00 0.00 C ATOM 3 C VAL B 11 2.875 4.875 3.103 1.00 0.00 C ATOM 4 O VAL B 11 2.598 3.741 3.489 1.00 0.00 O ATOM 5 CB VAL B 11 1.268 6.441 4.210 1.00 0.00 C ATOM 6 CG1 VAL B 11 2.381 7.158 4.961 1.00 0.00 C ATOM 7 CG2 VAL B 11 0.079 7.368 4.001 1.00 0.00 C ATOM 0 HA VAL B 11 2.165 6.730 2.274 1.00 0.00 H new ATOM 0 HB VAL B 11 0.944 5.595 4.816 1.00 0.00 H new ATOM 0 HG11 VAL B 11 1.997 7.532 5.910 1.00 0.00 H new ATOM 0 HG12 VAL B 11 3.199 6.463 5.149 1.00 0.00 H new ATOM 0 HG13 VAL B 11 2.745 7.993 4.362 1.00 0.00 H new ATOM 0 HG21 VAL B 11 -0.264 7.743 4.965 1.00 0.00 H new ATOM 0 HG22 VAL B 11 0.377 8.206 3.371 1.00 0.00 H new ATOM 0 HG23 VAL B 11 -0.729 6.820 3.516 1.00 0.00 H new ATOM 19 N GLY B 12 4.113 5.278 2.868 1.00 0.00 N ATOM 20 CA GLY B 12 5.234 4.389 3.063 1.00 0.00 C ATOM 21 C GLY B 12 6.518 4.995 2.548 1.00 0.00 C ATOM 22 O GLY B 12 6.789 6.171 2.787 1.00 0.00 O ATOM 0 H GLY B 12 4.361 6.213 2.543 1.00 0.00 H new ATOM 0 HA2 GLY B 12 5.338 4.161 4.124 1.00 0.00 H new ATOM 0 HA3 GLY B 12 5.045 3.446 2.551 1.00 0.00 H new ATOM 26 N ILE B 13 7.295 4.200 1.827 1.00 0.00 N ATOM 27 CA ILE B 13 8.557 4.657 1.255 1.00 0.00 C ATOM 28 C ILE B 13 8.317 5.510 0.007 1.00 0.00 C ATOM 29 O ILE B 13 8.783 5.191 -1.085 1.00 0.00 O ATOM 30 CB ILE B 13 9.513 3.479 0.915 1.00 0.00 C ATOM 31 CG1 ILE B 13 8.837 2.419 0.017 1.00 0.00 C ATOM 32 CG2 ILE B 13 10.041 2.845 2.195 1.00 0.00 C ATOM 33 CD1 ILE B 13 7.900 1.468 0.740 1.00 0.00 C ATOM 0 H ILE B 13 7.072 3.226 1.622 1.00 0.00 H new ATOM 0 HA ILE B 13 9.040 5.267 2.018 1.00 0.00 H new ATOM 0 HB ILE B 13 10.350 3.888 0.348 1.00 0.00 H new ATOM 0 HG12 ILE B 13 8.277 2.931 -0.766 1.00 0.00 H new ATOM 0 HG13 ILE B 13 9.613 1.835 -0.477 1.00 0.00 H new ATOM 0 HG21 ILE B 13 10.709 2.021 1.944 1.00 0.00 H new ATOM 0 HG22 ILE B 13 10.586 3.591 2.773 1.00 0.00 H new ATOM 0 HG23 ILE B 13 9.206 2.468 2.785 1.00 0.00 H new ATOM 0 HD11 ILE B 13 7.475 0.763 0.026 1.00 0.00 H new ATOM 0 HD12 ILE B 13 8.454 0.922 1.504 1.00 0.00 H new ATOM 0 HD13 ILE B 13 7.097 2.036 1.210 1.00 0.00 H new ATOM 45 N GLY B 14 7.574 6.594 0.179 1.00 0.00 N ATOM 46 CA GLY B 14 7.271 7.474 -0.932 1.00 0.00 C ATOM 47 C GLY B 14 5.916 7.178 -1.538 1.00 0.00 C ATOM 48 O GLY B 14 5.292 8.047 -2.144 1.00 0.00 O ATOM 0 H GLY B 14 7.174 6.881 1.072 1.00 0.00 H new ATOM 0 HA2 GLY B 14 7.297 8.509 -0.592 1.00 0.00 H new ATOM 0 HA3 GLY B 14 8.041 7.370 -1.697 1.00 0.00 H new ATOM 52 N THR B 15 5.467 5.945 -1.372 1.00 0.00 N ATOM 53 CA THR B 15 4.184 5.514 -1.900 1.00 0.00 C ATOM 54 C THR B 15 3.021 6.226 -1.204 1.00 0.00 C ATOM 55 O THR B 15 2.877 6.161 0.020 1.00 0.00 O ATOM 56 CB THR B 15 4.028 3.988 -1.755 1.00 0.00 C ATOM 57 OG1 THR B 15 4.476 3.567 -0.457 1.00 0.00 O ATOM 58 CG2 THR B 15 4.822 3.260 -2.829 1.00 0.00 C ATOM 0 H THR B 15 5.978 5.219 -0.870 1.00 0.00 H new ATOM 0 HA THR B 15 4.158 5.779 -2.957 1.00 0.00 H new ATOM 0 HB THR B 15 2.973 3.741 -1.872 1.00 0.00 H new ATOM 0 HG1 THR B 15 4.149 4.194 0.221 1.00 0.00 H new ATOM 0 HG21 THR B 15 4.697 2.184 -2.707 1.00 0.00 H new ATOM 0 HG22 THR B 15 4.461 3.558 -3.813 1.00 0.00 H new ATOM 0 HG23 THR B 15 5.878 3.515 -2.737 1.00 0.00 H new ATOM 66 N PRO B 16 2.178 6.928 -1.981 1.00 0.00 N ATOM 67 CA PRO B 16 1.029 7.665 -1.446 1.00 0.00 C ATOM 68 C PRO B 16 -0.043 6.730 -0.894 1.00 0.00 C ATOM 69 O PRO B 16 -0.475 6.868 0.253 1.00 0.00 O ATOM 70 CB PRO B 16 0.488 8.441 -2.657 1.00 0.00 C ATOM 71 CG PRO B 16 1.557 8.358 -3.697 1.00 0.00 C ATOM 72 CD PRO B 16 2.287 7.073 -3.438 1.00 0.00 C ATOM 0 HA PRO B 16 1.314 8.308 -0.613 1.00 0.00 H new ATOM 0 HB2 PRO B 16 -0.444 8.005 -3.017 1.00 0.00 H new ATOM 0 HB3 PRO B 16 0.275 9.478 -2.395 1.00 0.00 H new ATOM 0 HG2 PRO B 16 1.128 8.368 -4.699 1.00 0.00 H new ATOM 0 HG3 PRO B 16 2.233 9.211 -3.631 1.00 0.00 H new ATOM 0 HD2 PRO B 16 1.830 6.235 -3.964 1.00 0.00 H new ATOM 0 HD3 PRO B 16 3.326 7.125 -3.763 1.00 0.00 H new ATOM 80 N ILE B 17 -0.454 5.772 -1.714 1.00 0.00 N ATOM 81 CA ILE B 17 -1.465 4.798 -1.321 1.00 0.00 C ATOM 82 C ILE B 17 -0.879 3.775 -0.350 1.00 0.00 C ATOM 83 O ILE B 17 0.343 3.651 -0.231 1.00 0.00 O ATOM 84 CB ILE B 17 -2.067 4.079 -2.547 1.00 0.00 C ATOM 85 CG1 ILE B 17 -0.977 3.364 -3.350 1.00 0.00 C ATOM 86 CG2 ILE B 17 -2.812 5.076 -3.425 1.00 0.00 C ATOM 87 CD1 ILE B 17 -1.514 2.543 -4.505 1.00 0.00 C ATOM 0 H ILE B 17 -0.100 5.648 -2.663 1.00 0.00 H new ATOM 0 HA ILE B 17 -2.266 5.343 -0.822 1.00 0.00 H new ATOM 0 HB ILE B 17 -2.772 3.327 -2.194 1.00 0.00 H new ATOM 0 HG12 ILE B 17 -0.277 4.105 -3.736 1.00 0.00 H new ATOM 0 HG13 ILE B 17 -0.414 2.712 -2.682 1.00 0.00 H new ATOM 0 HG21 ILE B 17 -3.233 4.558 -4.287 1.00 0.00 H new ATOM 0 HG22 ILE B 17 -3.616 5.537 -2.851 1.00 0.00 H new ATOM 0 HG23 ILE B 17 -2.121 5.847 -3.766 1.00 0.00 H new ATOM 0 HD11 ILE B 17 -0.686 2.066 -5.028 1.00 0.00 H new ATOM 0 HD12 ILE B 17 -2.191 1.779 -4.124 1.00 0.00 H new ATOM 0 HD13 ILE B 17 -2.052 3.193 -5.195 1.00 0.00 H new ATOM 99 N SER B 18 -1.739 3.064 0.362 1.00 0.00 N ATOM 100 CA SER B 18 -1.284 2.076 1.325 1.00 0.00 C ATOM 101 C SER B 18 -1.087 0.709 0.691 1.00 0.00 C ATOM 102 O SER B 18 -1.665 0.394 -0.351 1.00 0.00 O ATOM 103 CB SER B 18 -2.253 1.974 2.490 1.00 0.00 C ATOM 104 OG SER B 18 -3.575 2.282 2.081 1.00 0.00 O ATOM 0 H SER B 18 -2.753 3.153 0.291 1.00 0.00 H new ATOM 0 HA SER B 18 -0.316 2.414 1.694 1.00 0.00 H new ATOM 0 HB2 SER B 18 -2.223 0.967 2.905 1.00 0.00 H new ATOM 0 HB3 SER B 18 -1.946 2.655 3.283 1.00 0.00 H new ATOM 0 HG SER B 18 -4.180 2.208 2.848 1.00 0.00 H new ATOM 110 N PHE B 19 -0.263 -0.092 1.342 1.00 0.00 N ATOM 111 CA PHE B 19 0.053 -1.441 0.883 1.00 0.00 C ATOM 112 C PHE B 19 0.155 -2.391 2.067 1.00 0.00 C ATOM 113 O PHE B 19 0.065 -1.975 3.227 1.00 0.00 O ATOM 114 CB PHE B 19 1.391 -1.479 0.127 1.00 0.00 C ATOM 115 CG PHE B 19 1.443 -0.677 -1.143 1.00 0.00 C ATOM 116 CD1 PHE B 19 1.647 0.692 -1.112 1.00 0.00 C ATOM 117 CD2 PHE B 19 1.301 -1.300 -2.371 1.00 0.00 C ATOM 118 CE1 PHE B 19 1.707 1.423 -2.281 1.00 0.00 C ATOM 119 CE2 PHE B 19 1.358 -0.574 -3.543 1.00 0.00 C ATOM 120 CZ PHE B 19 1.562 0.789 -3.498 1.00 0.00 C ATOM 0 H PHE B 19 0.209 0.171 2.207 1.00 0.00 H new ATOM 0 HA PHE B 19 -0.750 -1.748 0.213 1.00 0.00 H new ATOM 0 HB2 PHE B 19 2.175 -1.121 0.794 1.00 0.00 H new ATOM 0 HB3 PHE B 19 1.624 -2.517 -0.110 1.00 0.00 H new ATOM 0 HD1 PHE B 19 1.760 1.194 -0.162 1.00 0.00 H new ATOM 0 HD2 PHE B 19 1.144 -2.368 -2.412 1.00 0.00 H new ATOM 0 HE1 PHE B 19 1.867 2.490 -2.243 1.00 0.00 H new ATOM 0 HE2 PHE B 19 1.243 -1.073 -4.494 1.00 0.00 H new ATOM 0 HZ PHE B 19 1.608 1.359 -4.414 1.00 0.00 H new ATOM 130 N TYR B 20 0.359 -3.658 1.752 1.00 0.00 N ATOM 131 CA TYR B 20 0.510 -4.709 2.745 1.00 0.00 C ATOM 132 C TYR B 20 1.165 -5.917 2.106 1.00 0.00 C ATOM 133 O TYR B 20 1.217 -6.022 0.877 1.00 0.00 O ATOM 134 CB TYR B 20 -0.832 -5.109 3.370 1.00 0.00 C ATOM 135 CG TYR B 20 -1.845 -5.678 2.394 1.00 0.00 C ATOM 136 CD1 TYR B 20 -1.836 -7.026 2.052 1.00 0.00 C ATOM 137 CD2 TYR B 20 -2.824 -4.871 1.835 1.00 0.00 C ATOM 138 CE1 TYR B 20 -2.769 -7.546 1.175 1.00 0.00 C ATOM 139 CE2 TYR B 20 -3.762 -5.383 0.961 1.00 0.00 C ATOM 140 CZ TYR B 20 -3.730 -6.720 0.634 1.00 0.00 C ATOM 141 OH TYR B 20 -4.663 -7.234 -0.236 1.00 0.00 O ATOM 0 H TYR B 20 0.425 -3.990 0.790 1.00 0.00 H new ATOM 0 HA TYR B 20 1.139 -4.323 3.547 1.00 0.00 H new ATOM 0 HB2 TYR B 20 -0.647 -5.846 4.151 1.00 0.00 H new ATOM 0 HB3 TYR B 20 -1.266 -4.234 3.854 1.00 0.00 H new ATOM 0 HD1 TYR B 20 -1.088 -7.677 2.479 1.00 0.00 H new ATOM 0 HD2 TYR B 20 -2.853 -3.822 2.088 1.00 0.00 H new ATOM 0 HE1 TYR B 20 -2.745 -8.594 0.915 1.00 0.00 H new ATOM 0 HE2 TYR B 20 -4.517 -4.738 0.536 1.00 0.00 H new ATOM 0 HH TYR B 20 -5.269 -6.520 -0.525 1.00 0.00 H new ATOM 151 N GLY B 21 1.661 -6.809 2.943 1.00 0.00 N ATOM 152 CA GLY B 21 2.319 -8.010 2.460 1.00 0.00 C ATOM 153 C GLY B 21 3.503 -7.700 1.567 1.00 0.00 C ATOM 154 O GLY B 21 4.200 -6.696 1.821 1.00 0.00 O ATOM 155 OXT GLY B 21 3.733 -8.443 0.596 1.00 0.00 O ATOM 0 H GLY B 21 1.621 -6.726 3.959 1.00 0.00 H new ATOM 0 HA2 GLY B 21 2.654 -8.604 3.310 1.00 0.00 H new ATOM 0 HA3 GLY B 21 1.601 -8.618 1.909 1.00 0.00 H new TER 159 GLY B 21 ATOM 160 N GLY A 1 -2.218 -0.833 4.463 1.00 0.00 N ATOM 161 CA GLY A 1 -1.973 -0.179 5.734 1.00 0.00 C ATOM 162 C GLY A 1 -0.766 0.732 5.690 1.00 0.00 C ATOM 163 O GLY A 1 -0.810 1.859 6.178 1.00 0.00 O ATOM 0 H3 GLY A 1 -3.054 -1.446 4.543 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.852 0.400 6.017 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.827 -0.934 6.506 1.00 0.00 H new ATOM 167 N GLY A 2 0.313 0.243 5.102 1.00 0.00 N ATOM 168 CA GLY A 2 1.528 1.023 5.007 1.00 0.00 C ATOM 169 C GLY A 2 2.457 0.464 3.966 1.00 0.00 C ATOM 170 O GLY A 2 2.045 0.203 2.839 1.00 0.00 O ATOM 0 H GLY A 2 0.369 -0.687 4.686 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.281 2.056 4.760 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.030 1.038 5.975 1.00 0.00 H new ATOM 174 N ALA A 3 3.699 0.267 4.347 1.00 0.00 N ATOM 175 CA ALA A 3 4.691 -0.291 3.446 1.00 0.00 C ATOM 176 C ALA A 3 4.406 -1.770 3.210 1.00 0.00 C ATOM 177 O ALA A 3 4.155 -2.516 4.155 1.00 0.00 O ATOM 178 CB ALA A 3 6.091 -0.097 4.009 1.00 0.00 C ATOM 0 H ALA A 3 4.051 0.485 5.279 1.00 0.00 H new ATOM 0 HA ALA A 3 4.634 0.232 2.491 1.00 0.00 H new ATOM 0 HB1 ALA A 3 6.822 -0.521 3.321 1.00 0.00 H new ATOM 0 HB2 ALA A 3 6.288 0.968 4.136 1.00 0.00 H new ATOM 0 HB3 ALA A 3 6.168 -0.598 4.974 1.00 0.00 H new ATOM 184 N GLY A 4 4.434 -2.183 1.953 1.00 0.00 N ATOM 185 CA GLY A 4 4.170 -3.567 1.621 1.00 0.00 C ATOM 186 C GLY A 4 4.317 -3.822 0.138 1.00 0.00 C ATOM 187 O GLY A 4 5.210 -3.264 -0.502 1.00 0.00 O ATOM 0 H GLY A 4 4.636 -1.582 1.154 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.856 -4.211 2.171 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.161 -3.832 1.938 1.00 0.00 H new ATOM 191 N HIS A 5 3.451 -4.660 -0.416 1.00 0.00 N ATOM 192 CA HIS A 5 3.509 -4.975 -1.838 1.00 0.00 C ATOM 193 C HIS A 5 2.135 -4.853 -2.484 1.00 0.00 C ATOM 194 O HIS A 5 1.997 -4.265 -3.554 1.00 0.00 O ATOM 195 CB HIS A 5 4.066 -6.385 -2.070 1.00 0.00 C ATOM 196 CG HIS A 5 5.474 -6.571 -1.590 1.00 0.00 C ATOM 197 ND1 HIS A 5 5.806 -6.724 -0.262 1.00 0.00 N ATOM 198 CD2 HIS A 5 6.643 -6.606 -2.270 1.00 0.00 C ATOM 199 CE1 HIS A 5 7.111 -6.841 -0.142 1.00 0.00 C ATOM 200 NE2 HIS A 5 7.647 -6.774 -1.347 1.00 0.00 N ATOM 0 H HIS A 5 2.704 -5.132 0.094 1.00 0.00 H new ATOM 0 HA HIS A 5 4.180 -4.252 -2.302 1.00 0.00 H new ATOM 0 HB2 HIS A 5 3.423 -7.106 -1.566 1.00 0.00 H new ATOM 0 HB3 HIS A 5 4.023 -6.611 -3.136 1.00 0.00 H new ATOM 0 HD1 HIS A 5 5.141 -6.744 0.511 1.00 0.00 H new ATOM 0 HD2 HIS A 5 6.765 -6.518 -3.340 1.00 0.00 H new ATOM 0 HE1 HIS A 5 7.652 -6.970 0.784 1.00 0.00 H new ATOM 209 N VAL A 6 1.121 -5.408 -1.835 1.00 0.00 N ATOM 210 CA VAL A 6 -0.235 -5.350 -2.360 1.00 0.00 C ATOM 211 C VAL A 6 -0.963 -4.132 -1.801 1.00 0.00 C ATOM 212 O VAL A 6 -1.007 -3.939 -0.589 1.00 0.00 O ATOM 213 CB VAL A 6 -1.029 -6.628 -2.014 1.00 0.00 C ATOM 214 CG1 VAL A 6 -2.371 -6.643 -2.733 1.00 0.00 C ATOM 215 CG2 VAL A 6 -0.221 -7.872 -2.356 1.00 0.00 C ATOM 0 H VAL A 6 1.211 -5.902 -0.947 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.167 -5.271 -3.445 1.00 0.00 H new ATOM 0 HB VAL A 6 -1.220 -6.629 -0.941 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.912 -7.553 -2.474 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -2.956 -5.774 -2.431 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.207 -6.613 -3.810 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.799 -8.762 -2.104 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.006 -7.876 -3.422 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.709 -7.870 -1.787 1.00 0.00 H new ATOM 225 N PRO A 7 -1.533 -3.287 -2.673 1.00 0.00 N ATOM 226 CA PRO A 7 -2.253 -2.079 -2.253 1.00 0.00 C ATOM 227 C PRO A 7 -3.485 -2.395 -1.409 1.00 0.00 C ATOM 228 O PRO A 7 -4.205 -3.357 -1.681 1.00 0.00 O ATOM 229 CB PRO A 7 -2.670 -1.420 -3.575 1.00 0.00 C ATOM 230 CG PRO A 7 -1.798 -2.038 -4.613 1.00 0.00 C ATOM 231 CD PRO A 7 -1.513 -3.432 -4.135 1.00 0.00 C ATOM 0 HA PRO A 7 -1.630 -1.443 -1.624 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.724 -1.599 -3.789 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -2.532 -0.340 -3.537 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.295 -2.052 -5.583 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.875 -1.471 -4.736 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.266 -4.140 -4.481 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -0.548 -3.793 -4.492 1.00 0.00 H new ATOM 239 N GLU A 8 -3.729 -1.573 -0.394 1.00 0.00 N ATOM 240 CA GLU A 8 -4.881 -1.748 0.488 1.00 0.00 C ATOM 241 C GLU A 8 -6.145 -1.198 -0.160 1.00 0.00 C ATOM 242 O GLU A 8 -6.834 -0.351 0.409 1.00 0.00 O ATOM 243 CB GLU A 8 -4.645 -1.054 1.832 1.00 0.00 C ATOM 244 CG GLU A 8 -3.632 -1.753 2.719 1.00 0.00 C ATOM 245 CD GLU A 8 -3.457 -1.058 4.053 1.00 0.00 C ATOM 246 OE1 GLU A 8 -4.468 -0.741 4.710 1.00 0.00 O ATOM 0 H GLU A 8 -3.141 -0.773 -0.159 1.00 0.00 H new ATOM 0 HA GLU A 8 -5.010 -2.816 0.661 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.308 -0.034 1.648 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.593 -0.986 2.365 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -3.949 -2.782 2.887 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.671 -1.795 2.206 1.00 0.00 H new ATOM 253 N TYR A 9 -6.432 -1.680 -1.355 1.00 0.00 N ATOM 254 CA TYR A 9 -7.602 -1.244 -2.105 1.00 0.00 C ATOM 255 C TYR A 9 -8.199 -2.417 -2.864 1.00 0.00 C ATOM 256 O TYR A 9 -7.500 -3.383 -3.174 1.00 0.00 O ATOM 257 CB TYR A 9 -7.244 -0.118 -3.089 1.00 0.00 C ATOM 258 CG TYR A 9 -6.590 1.084 -2.440 1.00 0.00 C ATOM 259 CD1 TYR A 9 -5.223 1.108 -2.195 1.00 0.00 C ATOM 260 CD2 TYR A 9 -7.341 2.192 -2.068 1.00 0.00 C ATOM 261 CE1 TYR A 9 -4.623 2.196 -1.598 1.00 0.00 C ATOM 262 CE2 TYR A 9 -6.747 3.287 -1.468 1.00 0.00 C ATOM 263 CZ TYR A 9 -5.388 3.282 -1.235 1.00 0.00 C ATOM 264 OH TYR A 9 -4.789 4.368 -0.635 1.00 0.00 O ATOM 0 H TYR A 9 -5.866 -2.381 -1.834 1.00 0.00 H new ATOM 0 HA TYR A 9 -8.333 -0.858 -1.395 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -6.574 -0.515 -3.851 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -8.151 0.206 -3.599 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.619 0.258 -2.477 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -8.405 2.198 -2.250 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -3.558 2.197 -1.416 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -7.344 4.141 -1.184 1.00 0.00 H new ATOM 0 HH TYR A 9 -5.466 5.050 -0.442 1.00 0.00 H new ATOM 274 N PHE A 10 -9.485 -2.322 -3.156 1.00 0.00 N ATOM 275 CA PHE A 10 -10.200 -3.361 -3.877 1.00 0.00 C ATOM 276 C PHE A 10 -11.466 -2.772 -4.478 1.00 0.00 C ATOM 277 O PHE A 10 -11.747 -1.588 -4.185 1.00 0.00 O ATOM 278 CB PHE A 10 -10.534 -4.538 -2.944 1.00 0.00 C ATOM 279 CG PHE A 10 -11.240 -4.145 -1.668 1.00 0.00 C ATOM 280 CD1 PHE A 10 -12.551 -3.692 -1.685 1.00 0.00 C ATOM 281 CD2 PHE A 10 -10.588 -4.241 -0.447 1.00 0.00 C ATOM 282 CE1 PHE A 10 -13.195 -3.341 -0.514 1.00 0.00 C ATOM 283 CE2 PHE A 10 -11.228 -3.891 0.727 1.00 0.00 C ATOM 284 CZ PHE A 10 -12.533 -3.440 0.693 1.00 0.00 C ATOM 285 OXT PHE A 10 -12.161 -3.485 -5.227 1.00 0.00 O ATOM 0 H PHE A 10 -10.063 -1.522 -2.900 1.00 0.00 H new ATOM 0 HA PHE A 10 -9.568 -3.744 -4.678 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -11.158 -5.249 -3.486 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -9.610 -5.056 -2.688 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -13.075 -3.613 -2.626 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -9.568 -4.594 -0.414 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -14.216 -2.989 -0.543 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -10.708 -3.970 1.670 1.00 0.00 H new ATOM 0 HZ PHE A 10 -13.035 -3.165 1.609 1.00 0.00 H new TER 295 PHE A 10