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 OE1 :(NH2R) USER MOD Single : A 1 GLY N :NH3+ -155:sc= -25.4! (180deg=-29.1!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot -60:sc= 0.72 USER MOD Single : A 12 THR OG1 : rot -53:sc= 0.893 USER MOD Single : A 15 ASN : amide:sc= -0.331 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 1.321 0.099 -0.008 1.00 60.41 N ATOM 2 CA GLY A 1 2.051 0.134 -1.262 1.00 30.21 C ATOM 3 C GLY A 1 3.436 0.730 -1.110 1.00 24.34 C ATOM 4 O GLY A 1 3.689 1.851 -1.547 1.00 50.33 O ATOM 0 H2 GLY A 1 0.606 -0.655 -0.043 1.00 60.41 H new ATOM 0 H3 GLY A 1 1.982 -0.087 0.773 1.00 60.41 H new ATOM 0 HA2 GLY A 1 2.136 -0.878 -1.658 1.00 30.21 H new ATOM 0 HA3 GLY A 1 1.487 0.715 -1.991 1.00 30.21 H new ATOM 8 N GLY A 2 4.337 -0.023 -0.485 1.00 4.20 N ATOM 9 CA GLY A 2 5.693 0.455 -0.285 1.00 40.23 C ATOM 10 C GLY A 2 6.437 -0.336 0.772 1.00 61.22 C ATOM 11 O GLY A 2 6.852 -1.471 0.532 1.00 14.43 O ATOM 0 H GLY A 2 4.152 -0.955 -0.114 1.00 4.20 H new ATOM 0 HA2 GLY A 2 6.238 0.398 -1.227 1.00 40.23 H new ATOM 0 HA3 GLY A 2 5.666 1.506 0.004 1.00 40.23 H new ATOM 15 N LYS A 3 6.609 0.263 1.945 1.00 21.23 N ATOM 16 CA LYS A 3 7.309 -0.392 3.044 1.00 32.30 C ATOM 17 C LYS A 3 7.217 0.439 4.320 1.00 63.22 C ATOM 18 O LYS A 3 7.571 1.617 4.331 1.00 14.13 O ATOM 19 CB LYS A 3 8.777 -0.622 2.676 1.00 15.25 C ATOM 20 CG LYS A 3 9.543 -1.430 3.709 1.00 1.44 C ATOM 21 CD LYS A 3 10.491 -2.419 3.052 1.00 2.43 C ATOM 22 CE LYS A 3 9.757 -3.663 2.577 1.00 50.02 C ATOM 23 NZ LYS A 3 10.688 -4.665 1.988 1.00 72.13 N ATOM 0 H LYS A 3 6.273 1.202 2.160 1.00 21.23 H new ATOM 0 HA LYS A 3 6.831 -1.355 3.224 1.00 32.30 H new ATOM 0 HB2 LYS A 3 8.826 -1.136 1.716 1.00 15.25 H new ATOM 0 HB3 LYS A 3 9.266 0.343 2.546 1.00 15.25 H new ATOM 0 HG2 LYS A 3 10.108 -0.756 4.353 1.00 1.44 H new ATOM 0 HG3 LYS A 3 8.840 -1.967 4.347 1.00 1.44 H new ATOM 0 HD2 LYS A 3 10.987 -1.943 2.206 1.00 2.43 H new ATOM 0 HD3 LYS A 3 11.270 -2.703 3.760 1.00 2.43 H new ATOM 0 HE2 LYS A 3 9.223 -4.112 3.415 1.00 50.02 H new ATOM 0 HE3 LYS A 3 9.009 -3.382 1.836 1.00 50.02 H new ATOM 0 HZ1 LYS A 3 10.149 -5.498 1.676 1.00 72.13 H new ATOM 0 HZ2 LYS A 3 11.179 -4.245 1.173 1.00 72.13 H new ATOM 0 HZ3 LYS A 3 11.387 -4.952 2.703 1.00 72.13 H new ATOM 37 N GLY A 4 6.742 -0.184 5.394 1.00 74.21 N ATOM 38 CA GLY A 4 6.614 0.513 6.660 1.00 11.22 C ATOM 39 C GLY A 4 5.856 -0.296 7.694 1.00 53.12 C ATOM 40 O GLY A 4 5.587 -1.483 7.509 1.00 71.00 O ATOM 0 H GLY A 4 6.444 -1.159 5.410 1.00 74.21 H new ATOM 0 HA2 GLY A 4 7.607 0.748 7.044 1.00 11.22 H new ATOM 0 HA3 GLY A 4 6.102 1.462 6.499 1.00 11.22 H new ATOM 44 N PRO A 5 5.499 0.352 8.813 1.00 64.11 N ATOM 45 CA PRO A 5 4.764 -0.296 9.903 1.00 72.43 C ATOM 46 C PRO A 5 3.325 -0.623 9.517 1.00 62.41 C ATOM 47 O PRO A 5 2.821 -1.704 9.824 1.00 12.10 O ATOM 48 CB PRO A 5 4.793 0.748 11.021 1.00 2.21 C ATOM 49 CG PRO A 5 4.951 2.052 10.318 1.00 61.02 C ATOM 50 CD PRO A 5 5.787 1.767 9.100 1.00 13.24 C ATOM 0 HA PRO A 5 5.208 -1.251 10.182 1.00 72.43 H new ATOM 0 HB2 PRO A 5 3.875 0.724 11.609 1.00 2.21 H new ATOM 0 HB3 PRO A 5 5.618 0.567 11.710 1.00 2.21 H new ATOM 0 HG2 PRO A 5 3.982 2.465 10.038 1.00 61.02 H new ATOM 0 HG3 PRO A 5 5.436 2.786 10.961 1.00 61.02 H new ATOM 0 HD2 PRO A 5 5.512 2.411 8.264 1.00 13.24 H new ATOM 0 HD3 PRO A 5 6.847 1.930 9.293 1.00 13.24 H new ATOM 58 N ILE A 6 2.670 0.316 8.843 1.00 64.35 N ATOM 59 CA ILE A 6 1.290 0.126 8.414 1.00 63.32 C ATOM 60 C ILE A 6 1.223 -0.665 7.112 1.00 60.41 C ATOM 61 O ILE A 6 1.962 -0.390 6.166 1.00 11.35 O ATOM 62 CB ILE A 6 0.570 1.473 8.220 1.00 2.33 C ATOM 63 CG1 ILE A 6 0.867 2.408 9.395 1.00 73.01 C ATOM 64 CG2 ILE A 6 -0.929 1.257 8.074 1.00 65.32 C ATOM 65 CD1 ILE A 6 0.190 3.756 9.280 1.00 34.23 C ATOM 0 H ILE A 6 3.073 1.216 8.582 1.00 64.35 H new ATOM 0 HA ILE A 6 0.789 -0.434 9.203 1.00 63.32 H new ATOM 0 HB ILE A 6 0.941 1.938 7.306 1.00 2.33 H new ATOM 0 HG12 ILE A 6 0.548 1.928 10.320 1.00 73.01 H new ATOM 0 HG13 ILE A 6 1.944 2.556 9.468 1.00 73.01 H new ATOM 0 HG21 ILE A 6 -1.424 2.219 7.938 1.00 65.32 H new ATOM 0 HG22 ILE A 6 -1.123 0.623 7.208 1.00 65.32 H new ATOM 0 HG23 ILE A 6 -1.316 0.774 8.971 1.00 65.32 H new ATOM 0 HD11 ILE A 6 0.445 4.366 10.147 1.00 34.23 H new ATOM 0 HD12 ILE A 6 0.527 4.256 8.372 1.00 34.23 H new ATOM 0 HD13 ILE A 6 -0.890 3.618 9.238 1.00 34.23 H new ATOM 77 N PHE A 7 0.331 -1.649 7.069 1.00 32.33 N ATOM 78 CA PHE A 7 0.166 -2.481 5.883 1.00 54.34 C ATOM 79 C PHE A 7 -0.813 -1.841 4.902 1.00 33.14 C ATOM 80 O PHE A 7 -1.137 -2.420 3.866 1.00 23.30 O ATOM 81 CB PHE A 7 -0.326 -3.875 6.275 1.00 35.24 C ATOM 82 CG PHE A 7 -1.426 -4.394 5.393 1.00 42.40 C ATOM 83 CD1 PHE A 7 -2.750 -4.090 5.663 1.00 53.22 C ATOM 84 CD2 PHE A 7 -1.134 -5.185 4.294 1.00 74.33 C ATOM 85 CE1 PHE A 7 -3.764 -4.565 4.853 1.00 54.14 C ATOM 86 CE2 PHE A 7 -2.144 -5.663 3.480 1.00 51.13 C ATOM 87 CZ PHE A 7 -3.461 -5.353 3.760 1.00 23.41 C ATOM 0 H PHE A 7 -0.289 -1.890 7.842 1.00 32.33 H new ATOM 0 HA PHE A 7 1.137 -2.570 5.395 1.00 54.34 H new ATOM 0 HB2 PHE A 7 0.513 -4.570 6.242 1.00 35.24 H new ATOM 0 HB3 PHE A 7 -0.679 -3.850 7.306 1.00 35.24 H new ATOM 0 HD1 PHE A 7 -2.993 -3.475 6.517 1.00 53.22 H new ATOM 0 HD2 PHE A 7 -0.106 -5.431 4.071 1.00 74.33 H new ATOM 0 HE1 PHE A 7 -4.792 -4.320 5.074 1.00 54.14 H new ATOM 0 HE2 PHE A 7 -1.904 -6.278 2.626 1.00 51.13 H new ATOM 0 HZ PHE A 7 -4.252 -5.726 3.126 1.00 23.41 H new ATOM 97 N GLU A 8 -1.281 -0.643 5.239 1.00 32.22 N ATOM 98 CA GLU A 8 -2.224 0.074 4.390 1.00 52.44 C ATOM 99 C GLU A 8 -3.604 -0.575 4.439 1.00 13.12 C ATOM 100 O GLU A 8 -3.744 -1.782 4.237 1.00 43.32 O ATOM 101 CB GLU A 8 -1.718 0.112 2.946 1.00 1.01 C ATOM 102 CG GLU A 8 -0.249 0.482 2.826 1.00 52.42 C ATOM 103 CD GLU A 8 0.252 0.424 1.396 1.00 51.02 C ATOM 104 OE1 GLU A 8 0.211 -0.672 0.798 1.00 41.32 O ATOM 105 OE2 GLU A 8 0.685 1.473 0.875 1.00 71.00 O ATOM 0 H GLU A 8 -1.022 -0.149 6.093 1.00 32.22 H new ATOM 0 HA GLU A 8 -2.308 1.094 4.766 1.00 52.44 H new ATOM 0 HB2 GLU A 8 -1.877 -0.864 2.488 1.00 1.01 H new ATOM 0 HB3 GLU A 8 -2.312 0.830 2.380 1.00 1.01 H new ATOM 0 HG2 GLU A 8 -0.098 1.487 3.219 1.00 52.42 H new ATOM 0 HG3 GLU A 8 0.344 -0.194 3.442 1.00 52.42 H new ATOM 112 N THR A 9 -4.623 0.235 4.711 1.00 74.43 N ATOM 113 CA THR A 9 -5.992 -0.260 4.789 1.00 12.42 C ATOM 114 C THR A 9 -6.822 0.229 3.607 1.00 2.34 C ATOM 115 O THR A 9 -7.737 1.036 3.771 1.00 3.52 O ATOM 116 CB THR A 9 -6.674 0.181 6.098 1.00 34.00 C ATOM 117 OG1 THR A 9 -8.067 -0.149 6.060 1.00 72.33 O ATOM 118 CG2 THR A 9 -6.509 1.677 6.318 1.00 43.13 C ATOM 0 H THR A 9 -4.526 1.236 4.881 1.00 74.43 H new ATOM 0 HA THR A 9 -5.937 -1.348 4.765 1.00 12.42 H new ATOM 0 HB THR A 9 -6.198 -0.346 6.925 1.00 34.00 H new ATOM 0 HG1 THR A 9 -8.491 0.310 5.305 1.00 72.33 H new ATOM 0 HG21 THR A 9 -6.999 1.964 7.248 1.00 43.13 H new ATOM 0 HG22 THR A 9 -5.448 1.921 6.376 1.00 43.13 H new ATOM 0 HG23 THR A 9 -6.961 2.219 5.487 1.00 43.13 H new ATOM 126 N TRP A 10 -6.497 -0.265 2.418 1.00 10.43 N ATOM 127 CA TRP A 10 -7.214 0.122 1.208 1.00 1.34 C ATOM 128 C TRP A 10 -6.734 -0.687 0.009 1.00 45.33 C ATOM 129 O TRP A 10 -7.514 -1.010 -0.887 1.00 22.42 O ATOM 130 CB TRP A 10 -7.030 1.617 0.938 1.00 34.41 C ATOM 131 CG TRP A 10 -5.622 1.987 0.583 1.00 12.55 C ATOM 132 CD1 TRP A 10 -5.047 1.933 -0.654 1.00 52.01 C ATOM 133 CD2 TRP A 10 -4.612 2.468 1.477 1.00 63.22 C ATOM 134 NE1 TRP A 10 -3.740 2.351 -0.584 1.00 20.52 N ATOM 135 CE2 TRP A 10 -3.449 2.685 0.712 1.00 23.12 C ATOM 136 CE3 TRP A 10 -4.577 2.738 2.847 1.00 25.55 C ATOM 137 CZ2 TRP A 10 -2.266 3.157 1.275 1.00 41.44 C ATOM 138 CZ3 TRP A 10 -3.402 3.206 3.404 1.00 2.12 C ATOM 139 CH2 TRP A 10 -2.260 3.413 2.619 1.00 62.01 C ATOM 0 H TRP A 10 -5.742 -0.934 2.266 1.00 10.43 H new ATOM 0 HA TRP A 10 -8.273 -0.085 1.361 1.00 1.34 H new ATOM 0 HB2 TRP A 10 -7.693 1.917 0.126 1.00 34.41 H new ATOM 0 HB3 TRP A 10 -7.334 2.179 1.821 1.00 34.41 H new ATOM 0 HD1 TRP A 10 -5.546 1.609 -1.555 1.00 52.01 H new ATOM 0 HE1 TRP A 10 -3.092 2.404 -1.370 1.00 20.52 H new ATOM 0 HE3 TRP A 10 -5.453 2.584 3.460 1.00 25.55 H new ATOM 0 HZ2 TRP A 10 -1.384 3.315 0.672 1.00 41.44 H new ATOM 0 HZ3 TRP A 10 -3.363 3.416 4.463 1.00 2.12 H new ATOM 0 HH2 TRP A 10 -1.358 3.782 3.084 1.00 62.01 H new ATOM 150 N VAL A 11 -5.444 -1.011 -0.003 1.00 54.02 N ATOM 151 CA VAL A 11 -4.861 -1.784 -1.093 1.00 4.21 C ATOM 152 C VAL A 11 -5.249 -3.255 -0.993 1.00 40.32 C ATOM 153 O VAL A 11 -5.410 -3.937 -2.006 1.00 4.40 O ATOM 154 CB VAL A 11 -3.325 -1.669 -1.102 1.00 64.32 C ATOM 155 CG1 VAL A 11 -2.893 -0.317 -1.648 1.00 52.32 C ATOM 156 CG2 VAL A 11 -2.766 -1.892 0.295 1.00 63.41 C ATOM 0 H VAL A 11 -4.784 -0.750 0.729 1.00 54.02 H new ATOM 0 HA VAL A 11 -5.255 -1.370 -2.021 1.00 4.21 H new ATOM 0 HB VAL A 11 -2.925 -2.443 -1.757 1.00 64.32 H new ATOM 0 HG11 VAL A 11 -1.805 -0.255 -1.646 1.00 52.32 H new ATOM 0 HG12 VAL A 11 -3.262 -0.202 -2.667 1.00 52.32 H new ATOM 0 HG13 VAL A 11 -3.303 0.476 -1.022 1.00 52.32 H new ATOM 0 HG21 VAL A 11 -1.680 -1.807 0.270 1.00 63.41 H new ATOM 0 HG22 VAL A 11 -3.173 -1.142 0.974 1.00 63.41 H new ATOM 0 HG23 VAL A 11 -3.044 -2.886 0.644 1.00 63.41 H new ATOM 166 N THR A 12 -5.399 -3.739 0.236 1.00 75.44 N ATOM 167 CA THR A 12 -5.769 -5.130 0.469 1.00 44.11 C ATOM 168 C THR A 12 -5.083 -6.056 -0.529 1.00 41.44 C ATOM 169 O THR A 12 -5.694 -6.993 -1.041 1.00 32.24 O ATOM 170 CB THR A 12 -7.293 -5.330 0.374 1.00 1.00 C ATOM 171 OG1 THR A 12 -7.628 -6.691 0.668 1.00 44.14 O ATOM 172 CG2 THR A 12 -7.801 -4.965 -1.013 1.00 34.14 C ATOM 0 H THR A 12 -5.270 -3.189 1.085 1.00 75.44 H new ATOM 0 HA THR A 12 -5.440 -5.379 1.478 1.00 44.11 H new ATOM 0 HB THR A 12 -7.770 -4.674 1.102 1.00 1.00 H new ATOM 0 HG1 THR A 12 -7.103 -7.288 0.095 1.00 44.14 H new ATOM 0 HG21 THR A 12 -8.880 -5.114 -1.056 1.00 34.14 H new ATOM 0 HG22 THR A 12 -7.571 -3.920 -1.222 1.00 34.14 H new ATOM 0 HG23 THR A 12 -7.317 -5.599 -1.756 1.00 34.14 H new ATOM 180 N GLU A 13 -3.810 -5.786 -0.802 1.00 21.24 N ATOM 181 CA GLU A 13 -3.042 -6.597 -1.740 1.00 0.53 C ATOM 182 C GLU A 13 -1.833 -7.226 -1.053 1.00 14.34 C ATOM 183 O GLU A 13 -1.466 -8.365 -1.338 1.00 53.43 O ATOM 184 CB GLU A 13 -2.583 -5.746 -2.926 1.00 4.13 C ATOM 185 CG GLU A 13 -1.964 -6.556 -4.052 1.00 65.03 C ATOM 186 CD GLU A 13 -2.972 -6.938 -5.118 1.00 61.23 C ATOM 187 OE1 GLU A 13 -3.339 -6.061 -5.928 1.00 60.44 O ATOM 188 OE2 GLU A 13 -3.394 -8.113 -5.143 1.00 30.14 O ATOM 0 H GLU A 13 -3.289 -5.013 -0.388 1.00 21.24 H new ATOM 0 HA GLU A 13 -3.688 -7.396 -2.103 1.00 0.53 H new ATOM 0 HB2 GLU A 13 -3.436 -5.191 -3.316 1.00 4.13 H new ATOM 0 HB3 GLU A 13 -1.857 -5.012 -2.576 1.00 4.13 H new ATOM 0 HG2 GLU A 13 -1.159 -5.980 -4.508 1.00 65.03 H new ATOM 0 HG3 GLU A 13 -1.516 -7.460 -3.640 1.00 65.03 H new ATOM 195 N GLY A 14 -1.218 -6.474 -0.145 1.00 13.15 N ATOM 196 CA GLY A 14 -0.057 -6.973 0.569 1.00 74.41 C ATOM 197 C GLY A 14 1.128 -6.033 0.479 1.00 54.42 C ATOM 198 O GLY A 14 2.141 -6.358 -0.137 1.00 64.13 O ATOM 0 H GLY A 14 -1.503 -5.528 0.109 1.00 13.15 H new ATOM 0 HA2 GLY A 14 -0.317 -7.126 1.617 1.00 74.41 H new ATOM 0 HA3 GLY A 14 0.224 -7.946 0.165 1.00 74.41 H new ATOM 202 N ASN A 15 0.999 -4.861 1.094 1.00 64.34 N ATOM 203 CA ASN A 15 2.068 -3.869 1.078 1.00 10.20 C ATOM 204 C ASN A 15 2.021 -2.999 2.331 1.00 60.23 C ATOM 205 O ASN A 15 1.213 -3.231 3.230 1.00 22.54 O ATOM 206 CB ASN A 15 1.959 -2.991 -0.170 1.00 53.13 C ATOM 207 CG ASN A 15 2.439 -3.702 -1.421 1.00 4.52 C ATOM 208 OD1 ASN A 15 3.607 -4.077 -1.525 1.00 21.44 O ATOM 209 ND2 ASN A 15 1.538 -3.889 -2.378 1.00 43.41 N ATOM 0 H ASN A 15 0.166 -4.576 1.609 1.00 64.34 H new ATOM 0 HA ASN A 15 3.021 -4.398 1.060 1.00 10.20 H new ATOM 0 HB2 ASN A 15 0.922 -2.684 -0.305 1.00 53.13 H new ATOM 0 HB3 ASN A 15 2.544 -2.083 -0.024 1.00 53.13 H new ATOM 0 HD21 ASN A 15 1.803 -4.360 -3.243 1.00 43.41 H new ATOM 0 HD22 ASN A 15 0.581 -3.561 -2.248 1.00 43.41 H new ATOM 216 N TYR A 16 2.892 -1.997 2.381 1.00 34.34 N ATOM 217 CA TYR A 16 2.951 -1.094 3.524 1.00 2.41 C ATOM 218 C TYR A 16 3.169 0.346 3.069 1.00 11.32 C ATOM 219 O TYR A 16 3.200 0.633 1.872 1.00 2.33 O ATOM 220 CB TYR A 16 4.072 -1.514 4.476 1.00 61.51 C ATOM 221 CG TYR A 16 3.839 -2.858 5.130 1.00 52.32 C ATOM 222 CD1 TYR A 16 3.429 -2.945 6.455 1.00 71.54 C ATOM 223 CD2 TYR A 16 4.029 -4.039 4.423 1.00 2.15 C ATOM 224 CE1 TYR A 16 3.215 -4.170 7.056 1.00 21.45 C ATOM 225 CE2 TYR A 16 3.816 -5.268 5.017 1.00 64.12 C ATOM 226 CZ TYR A 16 3.410 -5.329 6.333 1.00 13.33 C ATOM 227 OH TYR A 16 3.198 -6.551 6.928 1.00 21.34 O ATOM 0 H TYR A 16 3.566 -1.790 1.644 1.00 34.34 H new ATOM 0 HA TYR A 16 1.997 -1.151 4.049 1.00 2.41 H new ATOM 0 HB2 TYR A 16 5.012 -1.545 3.925 1.00 61.51 H new ATOM 0 HB3 TYR A 16 4.182 -0.756 5.252 1.00 61.51 H new ATOM 0 HD1 TYR A 16 3.275 -2.040 7.024 1.00 71.54 H new ATOM 0 HD2 TYR A 16 4.348 -3.995 3.392 1.00 2.15 H new ATOM 0 HE1 TYR A 16 2.897 -4.221 8.087 1.00 21.45 H new ATOM 0 HE2 TYR A 16 3.967 -6.177 4.453 1.00 64.12 H new ATOM 0 HH TYR A 16 3.379 -7.265 6.282 1.00 21.34 H new ATOM 237 N TYR A 17 3.319 1.248 4.033 1.00 25.31 N ATOM 238 CA TYR A 17 3.533 2.659 3.734 1.00 73.34 C ATOM 239 C TYR A 17 3.868 3.440 5.000 1.00 23.23 C ATOM 240 O TYR A 17 4.670 4.373 4.974 1.00 33.11 O ATOM 241 CB TYR A 17 2.291 3.254 3.068 1.00 34.31 C ATOM 242 CG TYR A 17 1.446 4.091 4.002 1.00 73.32 C ATOM 243 CD1 TYR A 17 1.556 5.476 4.016 1.00 21.24 C ATOM 244 CD2 TYR A 17 0.538 3.497 4.870 1.00 71.12 C ATOM 245 CE1 TYR A 17 0.787 6.245 4.868 1.00 32.32 C ATOM 246 CE2 TYR A 17 -0.236 4.258 5.724 1.00 75.11 C ATOM 247 CZ TYR A 17 -0.108 5.631 5.720 1.00 53.25 C ATOM 248 OH TYR A 17 -0.877 6.393 6.570 1.00 61.32 O ATOM 0 H TYR A 17 3.296 1.027 5.028 1.00 25.31 H new ATOM 0 HA TYR A 17 4.377 2.735 3.049 1.00 73.34 H new ATOM 0 HB2 TYR A 17 2.601 3.869 2.223 1.00 34.31 H new ATOM 0 HB3 TYR A 17 1.681 2.445 2.667 1.00 34.31 H new ATOM 0 HD1 TYR A 17 2.255 5.960 3.349 1.00 21.24 H new ATOM 0 HD2 TYR A 17 0.436 2.422 4.877 1.00 71.12 H new ATOM 0 HE1 TYR A 17 0.886 7.320 4.867 1.00 32.32 H new ATOM 0 HE2 TYR A 17 -0.938 3.780 6.391 1.00 75.11 H new ATOM 0 HH TYR A 17 -1.455 5.807 7.102 1.00 61.32 H new ATOM 258 N GLY A 18 3.248 3.050 6.110 1.00 24.12 N ATOM 259 CA GLY A 18 3.494 3.723 7.372 1.00 33.34 C ATOM 260 C GLY A 18 2.540 4.877 7.609 1.00 21.11 C ATOM 261 O GLY A 18 2.753 5.693 8.506 1.00 60.31 O ATOM 0 H GLY A 18 2.580 2.280 6.158 1.00 24.12 H new ATOM 0 HA2 GLY A 18 3.401 3.005 8.187 1.00 33.34 H new ATOM 0 HA3 GLY A 18 4.519 4.094 7.389 1.00 33.34 H new TER 265 GLY A 18