USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=3 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 Set 1.1: A 16 MET CE :methyl 165:sc= 0 (180deg=-0.143) USER MOD Set 1.2: A 17 HIS : no HD1:sc= -1.18 K(o=-1.2,f=-2.6) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0285 USER MOD Single : A 11 ASN : amide:sc=-0.00044 X(o=-0.00044,f=0) USER MOD Single : A 13 ASN : amide:sc= -0.11 K(o=-0.11,f=-1.5!) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 2 3.186 -2.447 -0.091 1.00 25.53 N ATOM 9 CA SER A 2 4.428 -3.155 -0.380 1.00 43.13 C ATOM 10 C SER A 2 5.024 -3.750 0.892 1.00 51.10 C ATOM 11 O SER A 2 4.807 -4.921 1.204 1.00 54.04 O ATOM 12 CB SER A 2 5.437 -2.210 -1.036 1.00 23.01 C ATOM 13 OG SER A 2 6.738 -2.772 -1.034 1.00 2.13 O ATOM 0 HA SER A 2 4.201 -3.969 -1.069 1.00 43.13 H new ATOM 0 HB2 SER A 2 5.130 -1.999 -2.060 1.00 23.01 H new ATOM 0 HB3 SER A 2 5.448 -1.258 -0.504 1.00 23.01 H new ATOM 0 HG SER A 2 7.364 -2.150 -1.460 1.00 2.13 H new ATOM 19 N ASP A 3 5.776 -2.935 1.623 1.00 42.42 N ATOM 20 CA ASP A 3 6.403 -3.378 2.862 1.00 23.53 C ATOM 21 C ASP A 3 7.287 -2.281 3.447 1.00 30.24 C ATOM 22 O ASP A 3 8.342 -2.557 4.017 1.00 32.42 O ATOM 23 CB ASP A 3 7.231 -4.641 2.616 1.00 5.43 C ATOM 24 CG ASP A 3 6.889 -5.756 3.585 1.00 40.42 C ATOM 25 OD1 ASP A 3 6.653 -6.892 3.123 1.00 53.34 O ATOM 26 OD2 ASP A 3 6.858 -5.492 4.805 1.00 62.41 O ATOM 0 H ASP A 3 5.966 -1.963 1.379 1.00 42.42 H new ATOM 0 HA ASP A 3 5.614 -3.604 3.579 1.00 23.53 H new ATOM 0 HB2 ASP A 3 7.066 -4.987 1.596 1.00 5.43 H new ATOM 0 HB3 ASP A 3 8.290 -4.400 2.703 1.00 5.43 H new ATOM 31 N GLY A 4 6.849 -1.034 3.301 1.00 32.33 N ATOM 32 CA GLY A 4 7.612 0.086 3.819 1.00 24.23 C ATOM 33 C GLY A 4 7.593 0.150 5.334 1.00 71.14 C ATOM 34 O GLY A 4 6.964 -0.670 6.003 1.00 50.10 O ATOM 0 H GLY A 4 5.979 -0.780 2.833 1.00 32.33 H new ATOM 0 HA2 GLY A 4 8.643 0.009 3.475 1.00 24.23 H new ATOM 0 HA3 GLY A 4 7.209 1.014 3.414 1.00 24.23 H new ATOM 38 N PRO A 5 8.297 1.143 5.897 1.00 52.22 N ATOM 39 CA PRO A 5 8.375 1.334 7.348 1.00 14.11 C ATOM 40 C PRO A 5 7.051 1.803 7.943 1.00 61.01 C ATOM 41 O PRO A 5 6.801 1.631 9.136 1.00 33.32 O ATOM 42 CB PRO A 5 9.445 2.417 7.507 1.00 63.55 C ATOM 43 CG PRO A 5 9.420 3.165 6.219 1.00 45.31 C ATOM 44 CD PRO A 5 9.070 2.157 5.160 1.00 24.40 C ATOM 0 HA PRO A 5 8.608 0.405 7.869 1.00 14.11 H new ATOM 0 HB2 PRO A 5 9.223 3.072 8.350 1.00 63.55 H new ATOM 0 HB3 PRO A 5 10.426 1.980 7.692 1.00 63.55 H new ATOM 0 HG2 PRO A 5 8.685 3.970 6.250 1.00 45.31 H new ATOM 0 HG3 PRO A 5 10.387 3.624 6.016 1.00 45.31 H new ATOM 0 HD2 PRO A 5 8.484 2.604 4.357 1.00 24.40 H new ATOM 0 HD3 PRO A 5 9.962 1.728 4.703 1.00 24.40 H new ATOM 52 N ILE A 6 6.208 2.395 7.104 1.00 13.22 N ATOM 53 CA ILE A 6 4.909 2.887 7.548 1.00 62.01 C ATOM 54 C ILE A 6 3.773 2.130 6.868 1.00 42.41 C ATOM 55 O ILE A 6 3.938 1.599 5.769 1.00 10.32 O ATOM 56 CB ILE A 6 4.750 4.392 7.264 1.00 5.41 C ATOM 57 CG1 ILE A 6 5.230 4.720 5.849 1.00 42.14 C ATOM 58 CG2 ILE A 6 5.519 5.209 8.292 1.00 1.11 C ATOM 59 CD1 ILE A 6 5.229 6.200 5.538 1.00 54.53 C ATOM 0 H ILE A 6 6.401 2.546 6.114 1.00 13.22 H new ATOM 0 HA ILE A 6 4.860 2.722 8.624 1.00 62.01 H new ATOM 0 HB ILE A 6 3.694 4.651 7.338 1.00 5.41 H new ATOM 0 HG12 ILE A 6 6.239 4.330 5.717 1.00 42.14 H new ATOM 0 HG13 ILE A 6 4.593 4.205 5.130 1.00 42.14 H new ATOM 0 HG21 ILE A 6 5.397 6.271 8.078 1.00 1.11 H new ATOM 0 HG22 ILE A 6 5.135 4.993 9.289 1.00 1.11 H new ATOM 0 HG23 ILE A 6 6.577 4.949 8.246 1.00 1.11 H new ATOM 0 HD11 ILE A 6 5.581 6.358 4.518 1.00 54.53 H new ATOM 0 HD12 ILE A 6 4.217 6.592 5.637 1.00 54.53 H new ATOM 0 HD13 ILE A 6 5.889 6.718 6.234 1.00 54.53 H new ATOM 71 N ILE A 7 2.621 2.087 7.528 1.00 74.15 N ATOM 72 CA ILE A 7 1.456 1.398 6.985 1.00 22.02 C ATOM 73 C ILE A 7 0.633 2.325 6.097 1.00 22.02 C ATOM 74 O ILE A 7 0.511 3.518 6.374 1.00 72.32 O ATOM 75 CB ILE A 7 0.556 0.846 8.106 1.00 13.43 C ATOM 76 CG1 ILE A 7 1.334 -0.144 8.975 1.00 2.30 C ATOM 77 CG2 ILE A 7 -0.680 0.184 7.515 1.00 23.55 C ATOM 78 CD1 ILE A 7 0.783 -0.280 10.377 1.00 23.51 C ATOM 0 H ILE A 7 2.469 2.520 8.439 1.00 74.15 H new ATOM 0 HA ILE A 7 1.831 0.566 6.388 1.00 22.02 H new ATOM 0 HB ILE A 7 0.234 1.676 8.735 1.00 13.43 H new ATOM 0 HG12 ILE A 7 1.326 -1.122 8.494 1.00 2.30 H new ATOM 0 HG13 ILE A 7 2.375 0.175 9.032 1.00 2.30 H new ATOM 0 HG21 ILE A 7 -1.306 -0.201 8.320 1.00 23.55 H new ATOM 0 HG22 ILE A 7 -1.243 0.916 6.936 1.00 23.55 H new ATOM 0 HG23 ILE A 7 -0.377 -0.638 6.866 1.00 23.55 H new ATOM 0 HD11 ILE A 7 1.383 -0.998 10.936 1.00 23.51 H new ATOM 0 HD12 ILE A 7 0.817 0.688 10.877 1.00 23.51 H new ATOM 0 HD13 ILE A 7 -0.249 -0.629 10.330 1.00 23.51 H new ATOM 90 N GLU A 8 0.070 1.767 5.030 1.00 15.12 N ATOM 91 CA GLU A 8 -0.743 2.545 4.102 1.00 32.51 C ATOM 92 C GLU A 8 -2.132 2.802 4.679 1.00 12.14 C ATOM 93 O GLU A 8 -2.992 1.921 4.675 1.00 61.24 O ATOM 94 CB GLU A 8 -0.863 1.817 2.761 1.00 30.14 C ATOM 95 CG GLU A 8 0.426 1.806 1.957 1.00 2.24 C ATOM 96 CD GLU A 8 0.260 1.157 0.597 1.00 22.43 C ATOM 97 OE1 GLU A 8 -0.759 0.465 0.391 1.00 15.52 O ATOM 98 OE2 GLU A 8 1.149 1.339 -0.260 1.00 61.14 O ATOM 0 H GLU A 8 0.162 0.781 4.787 1.00 15.12 H new ATOM 0 HA GLU A 8 -0.251 3.505 3.944 1.00 32.51 H new ATOM 0 HB2 GLU A 8 -1.177 0.789 2.942 1.00 30.14 H new ATOM 0 HB3 GLU A 8 -1.646 2.290 2.169 1.00 30.14 H new ATOM 0 HG2 GLU A 8 0.777 2.830 1.826 1.00 2.24 H new ATOM 0 HG3 GLU A 8 1.195 1.274 2.518 1.00 2.24 H new ATOM 105 N PHE A 9 -2.344 4.016 5.177 1.00 41.12 N ATOM 106 CA PHE A 9 -3.627 4.390 5.759 1.00 12.45 C ATOM 107 C PHE A 9 -4.375 5.361 4.850 1.00 72.21 C ATOM 108 O PHE A 9 -4.966 6.335 5.315 1.00 12.44 O ATOM 109 CB PHE A 9 -3.421 5.022 7.138 1.00 62.22 C ATOM 110 CG PHE A 9 -2.303 6.024 7.177 1.00 41.24 C ATOM 111 CD1 PHE A 9 -2.523 7.341 6.808 1.00 44.54 C ATOM 112 CD2 PHE A 9 -1.032 5.649 7.582 1.00 70.04 C ATOM 113 CE1 PHE A 9 -1.496 8.267 6.842 1.00 32.44 C ATOM 114 CE2 PHE A 9 -0.002 6.570 7.619 1.00 61.40 C ATOM 115 CZ PHE A 9 -0.234 7.880 7.248 1.00 61.33 C ATOM 0 H PHE A 9 -1.643 4.757 5.189 1.00 41.12 H new ATOM 0 HA PHE A 9 -4.226 3.485 5.866 1.00 12.45 H new ATOM 0 HB2 PHE A 9 -4.346 5.509 7.447 1.00 62.22 H new ATOM 0 HB3 PHE A 9 -3.218 4.234 7.863 1.00 62.22 H new ATOM 0 HD1 PHE A 9 -3.508 7.648 6.490 1.00 44.54 H new ATOM 0 HD2 PHE A 9 -0.844 4.626 7.872 1.00 70.04 H new ATOM 0 HE1 PHE A 9 -1.681 9.291 6.552 1.00 32.44 H new ATOM 0 HE2 PHE A 9 0.984 6.265 7.938 1.00 61.40 H new ATOM 0 HZ PHE A 9 0.570 8.600 7.275 1.00 61.33 H new ATOM 125 N PHE A 10 -4.344 5.087 3.550 1.00 72.01 N ATOM 126 CA PHE A 10 -5.017 5.936 2.574 1.00 74.33 C ATOM 127 C PHE A 10 -5.885 5.102 1.635 1.00 11.40 C ATOM 128 O PHE A 10 -5.903 5.328 0.426 1.00 72.32 O ATOM 129 CB PHE A 10 -3.991 6.732 1.765 1.00 12.32 C ATOM 130 CG PHE A 10 -2.848 5.899 1.261 1.00 23.01 C ATOM 131 CD1 PHE A 10 -1.690 5.762 2.010 1.00 71.11 C ATOM 132 CD2 PHE A 10 -2.930 5.253 0.038 1.00 54.20 C ATOM 133 CE1 PHE A 10 -0.636 4.996 1.549 1.00 31.52 C ATOM 134 CE2 PHE A 10 -1.880 4.485 -0.428 1.00 1.23 C ATOM 135 CZ PHE A 10 -0.731 4.357 0.328 1.00 1.21 C ATOM 0 H PHE A 10 -3.860 4.284 3.148 1.00 72.01 H new ATOM 0 HA PHE A 10 -5.660 6.630 3.115 1.00 74.33 H new ATOM 0 HB2 PHE A 10 -4.492 7.198 0.917 1.00 12.32 H new ATOM 0 HB3 PHE A 10 -3.597 7.538 2.385 1.00 12.32 H new ATOM 0 HD1 PHE A 10 -1.610 6.260 2.965 1.00 71.11 H new ATOM 0 HD2 PHE A 10 -3.825 5.351 -0.558 1.00 54.20 H new ATOM 0 HE1 PHE A 10 0.261 4.897 2.143 1.00 31.52 H new ATOM 0 HE2 PHE A 10 -1.958 3.985 -1.382 1.00 1.23 H new ATOM 0 HZ PHE A 10 0.091 3.758 -0.035 1.00 1.21 H new ATOM 145 N ASN A 11 -6.603 4.138 2.202 1.00 3.12 N ATOM 146 CA ASN A 11 -7.472 3.270 1.417 1.00 70.42 C ATOM 147 C ASN A 11 -6.718 2.671 0.233 1.00 3.52 C ATOM 148 O ASN A 11 -7.017 2.947 -0.929 1.00 4.32 O ATOM 149 CB ASN A 11 -8.691 4.049 0.918 1.00 5.01 C ATOM 150 CG ASN A 11 -9.706 4.298 2.016 1.00 14.42 C ATOM 151 OD1 ASN A 11 -10.748 3.645 2.073 1.00 12.03 O ATOM 152 ND2 ASN A 11 -9.407 5.248 2.895 1.00 65.12 N ATOM 0 H ASN A 11 -6.600 3.939 3.202 1.00 3.12 H new ATOM 0 HA ASN A 11 -7.807 2.457 2.061 1.00 70.42 H new ATOM 0 HB2 ASN A 11 -8.365 5.004 0.505 1.00 5.01 H new ATOM 0 HB3 ASN A 11 -9.165 3.496 0.107 1.00 5.01 H new ATOM 0 HD21 ASN A 11 -10.053 5.461 3.655 1.00 65.12 H new ATOM 0 HD22 ASN A 11 -8.532 5.765 2.810 1.00 65.12 H new ATOM 159 N PRO A 12 -5.716 1.832 0.533 1.00 22.34 N ATOM 160 CA PRO A 12 -4.899 1.176 -0.492 1.00 25.13 C ATOM 161 C PRO A 12 -5.680 0.122 -1.269 1.00 64.01 C ATOM 162 O PRO A 12 -6.898 0.017 -1.138 1.00 12.01 O ATOM 163 CB PRO A 12 -3.775 0.521 0.316 1.00 41.23 C ATOM 164 CG PRO A 12 -4.355 0.313 1.672 1.00 22.01 C ATOM 165 CD PRO A 12 -5.304 1.457 1.897 1.00 50.42 C ATOM 0 HA PRO A 12 -4.547 1.881 -1.245 1.00 25.13 H new ATOM 0 HB2 PRO A 12 -3.465 -0.423 -0.131 1.00 41.23 H new ATOM 0 HB3 PRO A 12 -2.893 1.160 0.357 1.00 41.23 H new ATOM 0 HG2 PRO A 12 -4.875 -0.643 1.731 1.00 22.01 H new ATOM 0 HG3 PRO A 12 -3.574 0.299 2.432 1.00 22.01 H new ATOM 0 HD2 PRO A 12 -6.157 1.158 2.506 1.00 50.42 H new ATOM 0 HD3 PRO A 12 -4.819 2.286 2.413 1.00 50.42 H new ATOM 173 N ASN A 13 -4.969 -0.657 -2.079 1.00 13.05 N ATOM 174 CA ASN A 13 -5.597 -1.703 -2.877 1.00 61.34 C ATOM 175 C ASN A 13 -5.062 -3.079 -2.490 1.00 0.55 C ATOM 176 O ASN A 13 -5.762 -4.084 -2.605 1.00 42.33 O ATOM 177 CB ASN A 13 -5.355 -1.451 -4.367 1.00 22.01 C ATOM 178 CG ASN A 13 -6.559 -0.834 -5.052 1.00 21.10 C ATOM 179 OD1 ASN A 13 -7.445 -0.285 -4.398 1.00 13.42 O ATOM 180 ND2 ASN A 13 -6.596 -0.923 -6.376 1.00 42.15 N ATOM 0 H ASN A 13 -3.959 -0.583 -2.199 1.00 13.05 H new ATOM 0 HA ASN A 13 -6.669 -1.681 -2.680 1.00 61.34 H new ATOM 0 HB2 ASN A 13 -4.495 -0.792 -4.486 1.00 22.01 H new ATOM 0 HB3 ASN A 13 -5.105 -2.393 -4.856 1.00 22.01 H new ATOM 0 HD21 ASN A 13 -7.382 -0.527 -6.892 1.00 42.15 H new ATOM 0 HD22 ASN A 13 -5.839 -1.387 -6.877 1.00 42.15 H new ATOM 187 N GLY A 14 -3.816 -3.114 -2.028 1.00 24.22 N ATOM 188 CA GLY A 14 -3.208 -4.370 -1.629 1.00 62.33 C ATOM 189 C GLY A 14 -3.166 -4.542 -0.124 1.00 21.31 C ATOM 190 O GLY A 14 -2.970 -5.650 0.377 1.00 41.23 O ATOM 0 H GLY A 14 -3.217 -2.295 -1.923 1.00 24.22 H new ATOM 0 HA2 GLY A 14 -3.765 -5.196 -2.070 1.00 62.33 H new ATOM 0 HA3 GLY A 14 -2.194 -4.421 -2.026 1.00 62.33 H new ATOM 194 N VAL A 15 -3.349 -3.443 0.601 1.00 23.22 N ATOM 195 CA VAL A 15 -3.330 -3.477 2.059 1.00 53.03 C ATOM 196 C VAL A 15 -1.955 -3.875 2.582 1.00 61.42 C ATOM 197 O VAL A 15 -1.750 -5.008 3.018 1.00 43.24 O ATOM 198 CB VAL A 15 -4.381 -4.458 2.611 1.00 75.23 C ATOM 199 CG1 VAL A 15 -4.496 -4.324 4.121 1.00 14.44 C ATOM 200 CG2 VAL A 15 -5.728 -4.227 1.943 1.00 54.24 C ATOM 0 H VAL A 15 -3.512 -2.518 0.203 1.00 23.22 H new ATOM 0 HA VAL A 15 -3.568 -2.470 2.402 1.00 53.03 H new ATOM 0 HB VAL A 15 -4.058 -5.474 2.384 1.00 75.23 H new ATOM 0 HG11 VAL A 15 -5.243 -5.025 4.493 1.00 14.44 H new ATOM 0 HG12 VAL A 15 -3.532 -4.544 4.580 1.00 14.44 H new ATOM 0 HG13 VAL A 15 -4.795 -3.307 4.374 1.00 14.44 H new ATOM 0 HG21 VAL A 15 -6.459 -4.929 2.345 1.00 54.24 H new ATOM 0 HG22 VAL A 15 -6.060 -3.207 2.137 1.00 54.24 H new ATOM 0 HG23 VAL A 15 -5.632 -4.379 0.868 1.00 54.24 H new ATOM 210 N MET A 16 -1.016 -2.936 2.536 1.00 64.42 N ATOM 211 CA MET A 16 0.341 -3.189 3.007 1.00 21.42 C ATOM 212 C MET A 16 1.042 -1.885 3.373 1.00 53.31 C ATOM 213 O MET A 16 0.440 -0.811 3.327 1.00 70.23 O ATOM 214 CB MET A 16 1.145 -3.931 1.938 1.00 63.41 C ATOM 215 CG MET A 16 1.362 -5.403 2.252 1.00 15.21 C ATOM 216 SD MET A 16 2.735 -5.676 3.388 1.00 51.00 S ATOM 217 CE MET A 16 1.856 -6.166 4.870 1.00 64.22 C ATOM 0 H MET A 16 -1.169 -1.993 2.178 1.00 64.42 H new ATOM 0 HA MET A 16 0.278 -3.810 3.901 1.00 21.42 H new ATOM 0 HB2 MET A 16 0.629 -3.844 0.982 1.00 63.41 H new ATOM 0 HB3 MET A 16 2.114 -3.446 1.822 1.00 63.41 H new ATOM 0 HG2 MET A 16 0.451 -5.817 2.684 1.00 15.21 H new ATOM 0 HG3 MET A 16 1.550 -5.944 1.325 1.00 15.21 H new ATOM 0 HE1 MET A 16 2.554 -6.621 5.573 1.00 64.22 H new ATOM 0 HE2 MET A 16 1.398 -5.289 5.328 1.00 64.22 H new ATOM 0 HE3 MET A 16 1.080 -6.887 4.611 1.00 64.22 H new ATOM 227 N HIS A 17 2.316 -1.984 3.737 1.00 63.42 N ATOM 228 CA HIS A 17 3.099 -0.811 4.110 1.00 33.43 C ATOM 229 C HIS A 17 3.576 -0.060 2.871 1.00 5.04 C ATOM 230 O HIS A 17 3.268 -0.444 1.743 1.00 53.31 O ATOM 231 CB HIS A 17 4.297 -1.223 4.965 1.00 5.14 C ATOM 232 CG HIS A 17 3.916 -1.803 6.292 1.00 33.14 C ATOM 233 ND1 HIS A 17 3.324 -3.041 6.430 1.00 14.34 N ATOM 234 CD2 HIS A 17 4.046 -1.308 7.545 1.00 23.35 C ATOM 235 CE1 HIS A 17 3.105 -3.281 7.711 1.00 71.42 C ATOM 236 NE2 HIS A 17 3.535 -2.246 8.409 1.00 51.22 N ATOM 0 H HIS A 17 2.829 -2.865 3.782 1.00 63.42 H new ATOM 0 HA HIS A 17 2.459 -0.147 4.691 1.00 33.43 H new ATOM 0 HB2 HIS A 17 4.891 -1.954 4.416 1.00 5.14 H new ATOM 0 HB3 HIS A 17 4.933 -0.353 5.127 1.00 5.14 H new ATOM 0 HD2 HIS A 17 4.472 -0.353 7.815 1.00 23.35 H new ATOM 0 HE1 HIS A 17 2.651 -4.173 8.118 1.00 71.42 H new ATOM 0 HE2 HIS A 17 3.494 -2.157 9.424 1.00 51.22 H new ATOM 244 N TYR A 18 4.330 1.012 3.090 1.00 62.23 N ATOM 245 CA TYR A 18 4.848 1.819 1.991 1.00 32.21 C ATOM 246 C TYR A 18 5.857 2.844 2.497 1.00 4.52 C ATOM 247 O TYR A 18 6.075 2.976 3.701 1.00 44.53 O ATOM 248 CB TYR A 18 3.702 2.528 1.268 1.00 51.51 C ATOM 249 CG TYR A 18 3.204 3.762 1.987 1.00 50.03 C ATOM 250 CD1 TYR A 18 2.692 3.679 3.276 1.00 52.53 C ATOM 251 CD2 TYR A 18 3.245 5.010 1.377 1.00 73.32 C ATOM 252 CE1 TYR A 18 2.235 4.804 3.936 1.00 21.42 C ATOM 253 CE2 TYR A 18 2.792 6.139 2.030 1.00 15.31 C ATOM 254 CZ TYR A 18 2.287 6.031 3.309 1.00 5.25 C ATOM 255 OH TYR A 18 1.834 7.154 3.963 1.00 32.12 O ATOM 0 H TYR A 18 4.596 1.342 4.018 1.00 62.23 H new ATOM 0 HA TYR A 18 5.354 1.154 1.291 1.00 32.21 H new ATOM 0 HB2 TYR A 18 4.033 2.809 0.268 1.00 51.51 H new ATOM 0 HB3 TYR A 18 2.874 1.830 1.145 1.00 51.51 H new ATOM 0 HD1 TYR A 18 2.650 2.720 3.770 1.00 52.53 H new ATOM 0 HD2 TYR A 18 3.638 5.098 0.375 1.00 73.32 H new ATOM 0 HE1 TYR A 18 1.839 4.723 4.938 1.00 21.42 H new ATOM 0 HE2 TYR A 18 2.833 7.102 1.542 1.00 15.31 H new ATOM 0 HH TYR A 18 1.942 7.936 3.383 1.00 32.12 H new ATOM 265 N GLY A 19 6.471 3.570 1.567 1.00 22.01 N ATOM 266 CA GLY A 19 7.450 4.575 1.937 1.00 42.31 C ATOM 267 C GLY A 19 8.875 4.092 1.753 1.00 42.44 C ATOM 268 O GLY A 19 9.716 4.811 1.214 1.00 44.44 O ATOM 0 H GLY A 19 6.308 3.480 0.564 1.00 22.01 H new ATOM 0 HA2 GLY A 19 7.293 5.470 1.335 1.00 42.31 H new ATOM 0 HA3 GLY A 19 7.298 4.860 2.978 1.00 42.31 H new