USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 124 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 OE2 :(NH2R) USER MOD Single : A 1 GLY N :NH3+ -156:sc= -25.5! (180deg=-28.7!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 55:sc= 0.889 USER MOD Single : A 12 THR OG1 : rot -50:sc= 0.909 USER MOD Single : A 15 ASN : amide:sc= -0.326 X(o=-0.33,f=-0.33) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.330 0.000 0.000 1.00 13.00 N ATOM 2 CA GLY A 1 2.071 0.001 -1.247 1.00 45.03 C ATOM 3 C GLY A 1 3.468 0.569 -1.091 1.00 1.12 C ATOM 4 O GLY A 1 3.751 1.675 -1.549 1.00 13.42 O ATOM 0 H2 GLY A 1 0.588 -0.728 -0.038 1.00 13.00 H new ATOM 0 H3 GLY A 1 1.977 -0.206 0.788 1.00 13.00 H new ATOM 0 HA2 GLY A 1 2.137 -1.018 -1.628 1.00 45.03 H new ATOM 0 HA3 GLY A 1 1.526 0.584 -1.989 1.00 45.03 H new ATOM 8 N GLY A 2 4.345 -0.190 -0.440 1.00 13.43 N ATOM 9 CA GLY A 2 5.708 0.262 -0.234 1.00 2.42 C ATOM 10 C GLY A 2 6.423 -0.525 0.846 1.00 64.42 C ATOM 11 O GLY A 2 6.820 -1.671 0.630 1.00 35.01 O ATOM 0 H GLY A 2 4.135 -1.110 -0.052 1.00 13.43 H new ATOM 0 HA2 GLY A 2 6.261 0.175 -1.169 1.00 2.42 H new ATOM 0 HA3 GLY A 2 5.700 1.318 0.035 1.00 2.42 H new ATOM 15 N LYS A 3 6.591 0.089 2.012 1.00 44.54 N ATOM 16 CA LYS A 3 7.264 -0.560 3.130 1.00 63.40 C ATOM 17 C LYS A 3 7.175 0.295 4.390 1.00 62.21 C ATOM 18 O LYS A 3 7.551 1.466 4.385 1.00 41.14 O ATOM 19 CB LYS A 3 8.731 -0.827 2.784 1.00 1.23 C ATOM 20 CG LYS A 3 9.273 -2.113 3.383 1.00 3.04 C ATOM 21 CD LYS A 3 10.783 -2.204 3.236 1.00 11.20 C ATOM 22 CE LYS A 3 11.185 -2.524 1.805 1.00 72.44 C ATOM 23 NZ LYS A 3 11.668 -3.926 1.665 1.00 62.01 N ATOM 0 H LYS A 3 6.270 1.037 2.207 1.00 44.54 H new ATOM 0 HA LYS A 3 6.764 -1.509 3.321 1.00 63.40 H new ATOM 0 HB2 LYS A 3 8.838 -0.868 1.700 1.00 1.23 H new ATOM 0 HB3 LYS A 3 9.336 0.010 3.133 1.00 1.23 H new ATOM 0 HG2 LYS A 3 9.006 -2.165 4.438 1.00 3.04 H new ATOM 0 HG3 LYS A 3 8.807 -2.968 2.894 1.00 3.04 H new ATOM 0 HD2 LYS A 3 11.237 -1.261 3.540 1.00 11.20 H new ATOM 0 HD3 LYS A 3 11.169 -2.974 3.904 1.00 11.20 H new ATOM 0 HE2 LYS A 3 10.333 -2.366 1.144 1.00 72.44 H new ATOM 0 HE3 LYS A 3 11.968 -1.836 1.485 1.00 72.44 H new ATOM 0 HZ1 LYS A 3 11.932 -4.105 0.675 1.00 62.01 H new ATOM 0 HZ2 LYS A 3 12.497 -4.070 2.276 1.00 62.01 H new ATOM 0 HZ3 LYS A 3 10.912 -4.583 1.946 1.00 62.01 H new ATOM 37 N GLY A 4 6.676 -0.300 5.469 1.00 1.25 N ATOM 38 CA GLY A 4 6.548 0.422 6.722 1.00 43.32 C ATOM 39 C GLY A 4 5.761 -0.352 7.760 1.00 72.11 C ATOM 40 O GLY A 4 5.469 -1.537 7.593 1.00 41.55 O ATOM 0 H GLY A 4 6.358 -1.269 5.498 1.00 1.25 H new ATOM 0 HA2 GLY A 4 7.541 0.642 7.114 1.00 43.32 H new ATOM 0 HA3 GLY A 4 6.058 1.378 6.538 1.00 43.32 H new ATOM 44 N PRO A 5 5.405 0.323 8.863 1.00 31.31 N ATOM 45 CA PRO A 5 4.643 -0.291 9.955 1.00 53.42 C ATOM 46 C PRO A 5 3.202 -0.594 9.557 1.00 22.00 C ATOM 47 O PRO A 5 2.672 -1.659 9.875 1.00 40.01 O ATOM 48 CB PRO A 5 4.681 0.773 11.055 1.00 31.11 C ATOM 49 CG PRO A 5 4.875 2.060 10.331 1.00 12.31 C ATOM 50 CD PRO A 5 5.719 1.737 9.129 1.00 33.44 C ATOM 0 HA PRO A 5 5.063 -1.251 10.256 1.00 53.42 H new ATOM 0 HB2 PRO A 5 3.756 0.779 11.632 1.00 31.11 H new ATOM 0 HB3 PRO A 5 5.494 0.587 11.757 1.00 31.11 H new ATOM 0 HG2 PRO A 5 3.918 2.487 10.032 1.00 12.31 H new ATOM 0 HG3 PRO A 5 5.368 2.795 10.967 1.00 12.31 H new ATOM 0 HD2 PRO A 5 5.468 2.371 8.279 1.00 33.44 H new ATOM 0 HD3 PRO A 5 6.780 1.882 9.332 1.00 33.44 H new ATOM 58 N ILE A 6 2.575 0.348 8.860 1.00 31.53 N ATOM 59 CA ILE A 6 1.196 0.179 8.418 1.00 2.12 C ATOM 60 C ILE A 6 1.127 -0.633 7.130 1.00 65.25 C ATOM 61 O ILE A 6 1.884 -0.390 6.189 1.00 74.13 O ATOM 62 CB ILE A 6 0.507 1.538 8.193 1.00 63.13 C ATOM 63 CG1 ILE A 6 0.811 2.487 9.353 1.00 2.35 C ATOM 64 CG2 ILE A 6 -0.994 1.351 8.034 1.00 71.33 C ATOM 65 CD1 ILE A 6 0.163 3.846 9.208 1.00 12.33 C ATOM 0 H ILE A 6 2.999 1.235 8.589 1.00 31.53 H new ATOM 0 HA ILE A 6 0.674 -0.357 9.210 1.00 2.12 H new ATOM 0 HB ILE A 6 0.898 1.979 7.276 1.00 63.13 H new ATOM 0 HG12 ILE A 6 0.474 2.030 10.283 1.00 2.35 H new ATOM 0 HG13 ILE A 6 1.890 2.615 9.434 1.00 2.35 H new ATOM 0 HG21 ILE A 6 -1.467 2.320 7.876 1.00 71.33 H new ATOM 0 HG22 ILE A 6 -1.192 0.707 7.177 1.00 71.33 H new ATOM 0 HG23 ILE A 6 -1.401 0.892 8.935 1.00 71.33 H new ATOM 0 HD11 ILE A 6 0.422 4.466 10.066 1.00 12.33 H new ATOM 0 HD12 ILE A 6 0.519 4.323 8.295 1.00 12.33 H new ATOM 0 HD13 ILE A 6 -0.920 3.729 9.158 1.00 12.33 H new ATOM 77 N PHE A 7 0.215 -1.598 7.093 1.00 74.13 N ATOM 78 CA PHE A 7 0.046 -2.447 5.919 1.00 53.53 C ATOM 79 C PHE A 7 -0.907 -1.803 4.915 1.00 31.34 C ATOM 80 O PHE A 7 -1.230 -2.393 3.885 1.00 32.41 O ATOM 81 CB PHE A 7 -0.481 -3.823 6.329 1.00 13.05 C ATOM 82 CG PHE A 7 -1.579 -4.334 5.441 1.00 32.11 C ATOM 83 CD1 PHE A 7 -2.901 -3.999 5.688 1.00 43.22 C ATOM 84 CD2 PHE A 7 -1.290 -5.150 4.359 1.00 22.35 C ATOM 85 CE1 PHE A 7 -3.914 -4.467 4.872 1.00 65.00 C ATOM 86 CE2 PHE A 7 -2.298 -5.621 3.540 1.00 32.20 C ATOM 87 CZ PHE A 7 -3.612 -5.280 3.797 1.00 23.23 C ATOM 0 H PHE A 7 -0.419 -1.812 7.863 1.00 74.13 H new ATOM 0 HA PHE A 7 1.020 -2.566 5.445 1.00 53.53 H new ATOM 0 HB2 PHE A 7 0.343 -4.536 6.321 1.00 13.05 H new ATOM 0 HB3 PHE A 7 -0.848 -3.772 7.354 1.00 13.05 H new ATOM 0 HD1 PHE A 7 -3.143 -3.365 6.528 1.00 43.22 H new ATOM 0 HD2 PHE A 7 -0.265 -5.421 4.154 1.00 22.35 H new ATOM 0 HE1 PHE A 7 -4.940 -4.197 5.075 1.00 65.00 H new ATOM 0 HE2 PHE A 7 -2.059 -6.255 2.699 1.00 32.20 H new ATOM 0 HZ PHE A 7 -4.401 -5.648 3.159 1.00 23.23 H new ATOM 97 N GLU A 8 -1.353 -0.590 5.226 1.00 72.02 N ATOM 98 CA GLU A 8 -2.270 0.133 4.352 1.00 31.41 C ATOM 99 C GLU A 8 -3.664 -0.487 4.394 1.00 30.04 C ATOM 100 O GLU A 8 -3.826 -1.694 4.213 1.00 63.30 O ATOM 101 CB GLU A 8 -1.745 0.136 2.915 1.00 23.40 C ATOM 102 CG GLU A 8 -0.267 0.472 2.808 1.00 41.30 C ATOM 103 CD GLU A 8 0.252 0.375 1.387 1.00 61.25 C ATOM 104 OE1 GLU A 8 0.712 1.405 0.852 1.00 45.42 O ATOM 105 OE2 GLU A 8 0.198 -0.731 0.809 1.00 51.10 O ATOM 0 H GLU A 8 -1.095 -0.088 6.075 1.00 72.02 H new ATOM 0 HA GLU A 8 -2.337 1.161 4.709 1.00 31.41 H new ATOM 0 HB2 GLU A 8 -1.919 -0.844 2.471 1.00 23.40 H new ATOM 0 HB3 GLU A 8 -2.316 0.857 2.330 1.00 23.40 H new ATOM 0 HG2 GLU A 8 -0.100 1.481 3.184 1.00 41.30 H new ATOM 0 HG3 GLU A 8 0.303 -0.204 3.446 1.00 41.30 H new ATOM 112 N THR A 9 -4.670 0.348 4.636 1.00 44.40 N ATOM 113 CA THR A 9 -6.049 -0.116 4.704 1.00 14.12 C ATOM 114 C THR A 9 -6.853 0.369 3.503 1.00 42.11 C ATOM 115 O THR A 9 -7.753 1.197 3.640 1.00 10.41 O ATOM 116 CB THR A 9 -6.740 0.362 5.996 1.00 63.22 C ATOM 117 OG1 THR A 9 -6.834 1.791 6.001 1.00 22.42 O ATOM 118 CG2 THR A 9 -5.973 -0.106 7.224 1.00 51.33 C ATOM 0 H THR A 9 -4.554 1.350 4.788 1.00 44.40 H new ATOM 0 HA THR A 9 -6.016 -1.205 4.700 1.00 14.12 H new ATOM 0 HB THR A 9 -7.741 -0.067 6.027 1.00 63.22 H new ATOM 0 HG1 THR A 9 -7.288 2.092 5.186 1.00 22.42 H new ATOM 0 HG21 THR A 9 -6.479 0.243 8.124 1.00 51.33 H new ATOM 0 HG22 THR A 9 -5.928 -1.195 7.232 1.00 51.33 H new ATOM 0 HG23 THR A 9 -4.961 0.298 7.197 1.00 51.33 H new ATOM 126 N TRP A 10 -6.522 -0.152 2.327 1.00 32.00 N ATOM 127 CA TRP A 10 -7.215 0.228 1.101 1.00 44.31 C ATOM 128 C TRP A 10 -6.735 -0.611 -0.078 1.00 22.10 C ATOM 129 O TRP A 10 -7.510 -0.935 -0.978 1.00 45.02 O ATOM 130 CB TRP A 10 -6.997 1.714 0.808 1.00 62.44 C ATOM 131 CG TRP A 10 -5.577 2.050 0.466 1.00 63.52 C ATOM 132 CD1 TRP A 10 -4.987 1.962 -0.763 1.00 23.12 C ATOM 133 CD2 TRP A 10 -4.568 2.525 1.364 1.00 34.54 C ATOM 134 NE1 TRP A 10 -3.672 2.354 -0.682 1.00 32.10 N ATOM 135 CE2 TRP A 10 -3.391 2.705 0.612 1.00 72.31 C ATOM 136 CE3 TRP A 10 -4.546 2.817 2.731 1.00 43.34 C ATOM 137 CZ2 TRP A 10 -2.206 3.163 1.182 1.00 35.42 C ATOM 138 CZ3 TRP A 10 -3.369 3.271 3.295 1.00 10.41 C ATOM 139 CH2 TRP A 10 -2.213 3.441 2.522 1.00 42.41 C ATOM 0 H TRP A 10 -5.779 -0.838 2.196 1.00 32.00 H new ATOM 0 HA TRP A 10 -8.280 0.045 1.243 1.00 44.31 H new ATOM 0 HB2 TRP A 10 -7.643 2.013 -0.018 1.00 62.44 H new ATOM 0 HB3 TRP A 10 -7.301 2.297 1.677 1.00 62.44 H new ATOM 0 HD1 TRP A 10 -5.481 1.633 -1.665 1.00 23.12 H new ATOM 0 HE1 TRP A 10 -3.012 2.379 -1.459 1.00 32.10 H new ATOM 0 HE3 TRP A 10 -5.432 2.690 3.335 1.00 43.34 H new ATOM 0 HZ2 TRP A 10 -1.314 3.294 0.588 1.00 35.42 H new ATOM 0 HZ3 TRP A 10 -3.340 3.499 4.350 1.00 10.41 H new ATOM 0 HH2 TRP A 10 -1.309 3.799 2.993 1.00 42.41 H new ATOM 150 N VAL A 11 -5.452 -0.961 -0.067 1.00 14.01 N ATOM 151 CA VAL A 11 -4.870 -1.764 -1.135 1.00 62.31 C ATOM 152 C VAL A 11 -5.294 -3.224 -1.019 1.00 20.03 C ATOM 153 O VAL A 11 -5.454 -3.918 -2.023 1.00 61.32 O ATOM 154 CB VAL A 11 -3.332 -1.685 -1.122 1.00 23.54 C ATOM 155 CG1 VAL A 11 -2.860 -0.349 -1.675 1.00 75.55 C ATOM 156 CG2 VAL A 11 -2.800 -1.906 0.286 1.00 4.24 C ATOM 0 H VAL A 11 -4.797 -0.701 0.670 1.00 14.01 H new ATOM 0 HA VAL A 11 -5.240 -1.355 -2.075 1.00 62.31 H new ATOM 0 HB VAL A 11 -2.940 -2.475 -1.763 1.00 23.54 H new ATOM 0 HG11 VAL A 11 -1.771 -0.312 -1.658 1.00 75.55 H new ATOM 0 HG12 VAL A 11 -3.211 -0.236 -2.701 1.00 75.55 H new ATOM 0 HG13 VAL A 11 -3.260 0.460 -1.063 1.00 75.55 H new ATOM 0 HG21 VAL A 11 -1.712 -1.847 0.277 1.00 4.24 H new ATOM 0 HG22 VAL A 11 -3.200 -1.140 0.950 1.00 4.24 H new ATOM 0 HG23 VAL A 11 -3.107 -2.890 0.641 1.00 4.24 H new ATOM 166 N THR A 12 -5.476 -3.685 0.215 1.00 62.41 N ATOM 167 CA THR A 12 -5.881 -5.063 0.464 1.00 61.03 C ATOM 168 C THR A 12 -5.201 -6.020 -0.508 1.00 70.25 C ATOM 169 O THR A 12 -5.826 -6.951 -1.015 1.00 62.33 O ATOM 170 CB THR A 12 -7.408 -5.229 0.347 1.00 62.32 C ATOM 171 OG1 THR A 12 -7.779 -6.577 0.656 1.00 62.41 O ATOM 172 CG2 THR A 12 -7.885 -4.875 -1.053 1.00 52.04 C ATOM 0 H THR A 12 -5.349 -3.124 1.057 1.00 62.41 H new ATOM 0 HA THR A 12 -5.574 -5.304 1.482 1.00 61.03 H new ATOM 0 HB THR A 12 -7.881 -4.550 1.057 1.00 62.32 H new ATOM 0 HG1 THR A 12 -7.226 -7.196 0.136 1.00 62.41 H new ATOM 0 HG21 THR A 12 -8.966 -5.000 -1.111 1.00 52.04 H new ATOM 0 HG22 THR A 12 -7.627 -3.839 -1.274 1.00 52.04 H new ATOM 0 HG23 THR A 12 -7.404 -5.532 -1.778 1.00 52.04 H new ATOM 180 N GLU A 13 -3.918 -5.785 -0.764 1.00 3.15 N ATOM 181 CA GLU A 13 -3.154 -6.628 -1.676 1.00 1.30 C ATOM 182 C GLU A 13 -1.968 -7.268 -0.961 1.00 22.32 C ATOM 183 O GLU A 13 -1.617 -8.418 -1.224 1.00 51.32 O ATOM 184 CB GLU A 13 -2.661 -5.808 -2.871 1.00 32.43 C ATOM 185 CG GLU A 13 -2.171 -6.658 -4.031 1.00 74.40 C ATOM 186 CD GLU A 13 -2.580 -6.097 -5.379 1.00 2.51 C ATOM 187 OE1 GLU A 13 -1.690 -5.897 -6.232 1.00 62.22 O ATOM 188 OE2 GLU A 13 -3.788 -5.856 -5.581 1.00 13.04 O ATOM 0 H GLU A 13 -3.386 -5.018 -0.353 1.00 3.15 H new ATOM 0 HA GLU A 13 -3.811 -7.421 -2.034 1.00 1.30 H new ATOM 0 HB2 GLU A 13 -3.470 -5.165 -3.219 1.00 32.43 H new ATOM 0 HB3 GLU A 13 -1.853 -5.154 -2.544 1.00 32.43 H new ATOM 0 HG2 GLU A 13 -1.084 -6.734 -3.988 1.00 74.40 H new ATOM 0 HG3 GLU A 13 -2.565 -7.669 -3.928 1.00 74.40 H new ATOM 195 N GLY A 14 -1.353 -6.514 -0.054 1.00 33.50 N ATOM 196 CA GLY A 14 -0.213 -7.024 0.685 1.00 71.31 C ATOM 197 C GLY A 14 0.993 -6.111 0.592 1.00 1.14 C ATOM 198 O GLY A 14 2.007 -6.470 -0.004 1.00 5.02 O ATOM 0 H GLY A 14 -1.624 -5.559 0.182 1.00 33.50 H new ATOM 0 HA2 GLY A 14 -0.489 -7.150 1.732 1.00 71.31 H new ATOM 0 HA3 GLY A 14 0.052 -8.010 0.304 1.00 71.31 H new ATOM 202 N ASN A 15 0.882 -4.925 1.183 1.00 63.23 N ATOM 203 CA ASN A 15 1.972 -3.956 1.162 1.00 22.41 C ATOM 204 C ASN A 15 1.931 -3.065 2.399 1.00 13.43 C ATOM 205 O ASN A 15 1.109 -3.264 3.294 1.00 32.31 O ATOM 206 CB ASN A 15 1.895 -3.098 -0.102 1.00 2.30 C ATOM 207 CG ASN A 15 2.368 -3.842 -1.336 1.00 11.21 C ATOM 208 OD1 ASN A 15 3.559 -4.112 -1.493 1.00 74.32 O ATOM 209 ND2 ASN A 15 1.434 -4.176 -2.219 1.00 21.21 N ATOM 0 H ASN A 15 0.049 -4.612 1.682 1.00 63.23 H new ATOM 0 HA ASN A 15 2.914 -4.505 1.163 1.00 22.41 H new ATOM 0 HB2 ASN A 15 0.867 -2.768 -0.252 1.00 2.30 H new ATOM 0 HB3 ASN A 15 2.501 -2.202 0.033 1.00 2.30 H new ATOM 0 HD21 ASN A 15 1.692 -4.677 -3.069 1.00 21.21 H new ATOM 0 HD22 ASN A 15 0.459 -3.931 -2.047 1.00 21.21 H new ATOM 216 N TYR A 16 2.822 -2.081 2.443 1.00 51.45 N ATOM 217 CA TYR A 16 2.889 -1.159 3.570 1.00 12.04 C ATOM 218 C TYR A 16 3.143 0.268 3.094 1.00 63.23 C ATOM 219 O TYR A 16 3.196 0.533 1.893 1.00 42.05 O ATOM 220 CB TYR A 16 3.990 -1.588 4.542 1.00 54.10 C ATOM 221 CG TYR A 16 3.719 -2.914 5.216 1.00 22.01 C ATOM 222 CD1 TYR A 16 3.292 -2.969 6.537 1.00 22.53 C ATOM 223 CD2 TYR A 16 3.891 -4.111 4.533 1.00 65.33 C ATOM 224 CE1 TYR A 16 3.045 -4.179 7.158 1.00 55.32 C ATOM 225 CE2 TYR A 16 3.645 -5.325 5.145 1.00 52.03 C ATOM 226 CZ TYR A 16 3.222 -5.354 6.457 1.00 12.52 C ATOM 227 OH TYR A 16 2.976 -6.561 7.071 1.00 43.52 O ATOM 0 H TYR A 16 3.509 -1.901 1.710 1.00 51.45 H new ATOM 0 HA TYR A 16 1.928 -1.185 4.084 1.00 12.04 H new ATOM 0 HB2 TYR A 16 4.935 -1.650 4.003 1.00 54.10 H new ATOM 0 HB3 TYR A 16 4.109 -0.819 5.306 1.00 54.10 H new ATOM 0 HD1 TYR A 16 3.151 -2.051 7.088 1.00 22.53 H new ATOM 0 HD2 TYR A 16 4.223 -4.093 3.505 1.00 65.33 H new ATOM 0 HE1 TYR A 16 2.715 -4.204 8.186 1.00 55.32 H new ATOM 0 HE2 TYR A 16 3.783 -6.246 4.599 1.00 52.03 H new ATOM 0 HH TYR A 16 3.148 -7.290 6.439 1.00 43.52 H new ATOM 237 N TYR A 17 3.301 1.182 4.044 1.00 53.51 N ATOM 238 CA TYR A 17 3.548 2.583 3.723 1.00 1.10 C ATOM 239 C TYR A 17 3.886 3.379 4.980 1.00 20.42 C ATOM 240 O TYR A 17 4.708 4.293 4.948 1.00 41.22 O ATOM 241 CB TYR A 17 2.327 3.193 3.033 1.00 40.32 C ATOM 242 CG TYR A 17 1.490 4.064 3.942 1.00 51.41 C ATOM 243 CD1 TYR A 17 0.559 3.505 4.808 1.00 31.25 C ATOM 244 CD2 TYR A 17 1.629 5.447 3.934 1.00 70.32 C ATOM 245 CE1 TYR A 17 -0.209 4.297 5.640 1.00 22.45 C ATOM 246 CE2 TYR A 17 0.867 6.246 4.763 1.00 12.23 C ATOM 247 CZ TYR A 17 -0.051 5.667 5.615 1.00 62.44 C ATOM 248 OH TYR A 17 -0.813 6.460 6.441 1.00 30.34 O ATOM 0 H TYR A 17 3.263 0.978 5.043 1.00 53.51 H new ATOM 0 HA TYR A 17 4.401 2.629 3.046 1.00 1.10 H new ATOM 0 HB2 TYR A 17 2.660 3.786 2.181 1.00 40.32 H new ATOM 0 HB3 TYR A 17 1.704 2.390 2.639 1.00 40.32 H new ATOM 0 HD1 TYR A 17 0.433 2.433 4.831 1.00 31.25 H new ATOM 0 HD2 TYR A 17 2.345 5.904 3.268 1.00 70.32 H new ATOM 0 HE1 TYR A 17 -0.929 3.846 6.306 1.00 22.45 H new ATOM 0 HE2 TYR A 17 0.989 7.319 4.745 1.00 12.23 H new ATOM 0 HH TYR A 17 -0.577 7.401 6.300 1.00 30.34 H new ATOM 258 N GLY A 18 3.244 3.022 6.089 1.00 65.31 N ATOM 259 CA GLY A 18 3.490 3.711 7.342 1.00 33.23 C ATOM 260 C GLY A 18 2.557 4.887 7.549 1.00 15.25 C ATOM 261 O GLY A 18 2.996 6.036 7.597 1.00 63.11 O ATOM 0 H GLY A 18 2.559 2.268 6.141 1.00 65.31 H new ATOM 0 HA2 GLY A 18 3.374 3.009 8.168 1.00 33.23 H new ATOM 0 HA3 GLY A 18 4.522 4.061 7.364 1.00 33.23 H new TER 265 GLY A 18