USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=2 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 Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.0156 X(o=-0.016,f=0) USER MOD Single : A 13 ASN : amide:sc= 0.852 K(o=0.85,f=0) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -1.29 K(o=-1.3,f=-2.7!) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 2 3.616 -1.339 -0.791 1.00 31.33 N ATOM 9 CA SER A 2 4.313 -2.608 -0.967 1.00 43.32 C ATOM 10 C SER A 2 4.660 -3.230 0.382 1.00 12.52 C ATOM 11 O SER A 2 4.002 -4.168 0.833 1.00 43.21 O ATOM 12 CB SER A 2 5.587 -2.403 -1.789 1.00 62.45 C ATOM 13 OG SER A 2 6.414 -3.553 -1.743 1.00 22.21 O ATOM 0 HA SER A 2 3.649 -3.288 -1.500 1.00 43.32 H new ATOM 0 HB2 SER A 2 5.324 -2.181 -2.823 1.00 62.45 H new ATOM 0 HB3 SER A 2 6.135 -1.542 -1.407 1.00 62.45 H new ATOM 0 HG SER A 2 7.221 -3.397 -2.277 1.00 22.21 H new ATOM 19 N ASP A 3 5.697 -2.700 1.022 1.00 54.33 N ATOM 20 CA ASP A 3 6.131 -3.201 2.320 1.00 2.14 C ATOM 21 C ASP A 3 7.148 -2.257 2.955 1.00 52.33 C ATOM 22 O ASP A 3 8.314 -2.609 3.128 1.00 35.25 O ATOM 23 CB ASP A 3 6.736 -4.598 2.175 1.00 32.34 C ATOM 24 CG ASP A 3 7.184 -5.176 3.504 1.00 51.14 C ATOM 25 OD1 ASP A 3 8.084 -6.042 3.501 1.00 40.11 O ATOM 26 OD2 ASP A 3 6.635 -4.761 4.546 1.00 62.33 O ATOM 0 H ASP A 3 6.252 -1.924 0.662 1.00 54.33 H new ATOM 0 HA ASP A 3 5.258 -3.257 2.970 1.00 2.14 H new ATOM 0 HB2 ASP A 3 6.001 -5.264 1.722 1.00 32.34 H new ATOM 0 HB3 ASP A 3 7.587 -4.553 1.496 1.00 32.34 H new ATOM 31 N GLY A 4 6.697 -1.054 3.298 1.00 41.41 N ATOM 32 CA GLY A 4 7.580 -0.077 3.908 1.00 42.23 C ATOM 33 C GLY A 4 7.509 -0.096 5.422 1.00 70.33 C ATOM 34 O GLY A 4 6.809 -0.913 6.021 1.00 24.12 O ATOM 0 H GLY A 4 5.736 -0.739 3.164 1.00 41.41 H new ATOM 0 HA2 GLY A 4 8.605 -0.272 3.593 1.00 42.23 H new ATOM 0 HA3 GLY A 4 7.320 0.918 3.548 1.00 42.23 H new ATOM 38 N PRO A 5 8.248 0.820 6.065 1.00 61.13 N ATOM 39 CA PRO A 5 8.283 0.924 7.526 1.00 5.44 C ATOM 40 C PRO A 5 6.968 1.438 8.103 1.00 65.21 C ATOM 41 O PRO A 5 6.672 1.227 9.279 1.00 14.23 O ATOM 42 CB PRO A 5 9.409 1.930 7.783 1.00 54.11 C ATOM 43 CG PRO A 5 9.475 2.750 6.541 1.00 75.23 C ATOM 44 CD PRO A 5 9.106 1.825 5.414 1.00 33.31 C ATOM 0 HA PRO A 5 8.441 -0.045 8.000 1.00 5.44 H new ATOM 0 HB2 PRO A 5 9.196 2.548 8.655 1.00 54.11 H new ATOM 0 HB3 PRO A 5 10.356 1.424 7.974 1.00 54.11 H new ATOM 0 HG2 PRO A 5 8.788 3.594 6.594 1.00 75.23 H new ATOM 0 HG3 PRO A 5 10.474 3.161 6.397 1.00 75.23 H new ATOM 0 HD2 PRO A 5 8.577 2.351 4.619 1.00 33.31 H new ATOM 0 HD3 PRO A 5 9.988 1.369 4.963 1.00 33.31 H new ATOM 52 N ILE A 6 6.185 2.111 7.268 1.00 54.22 N ATOM 53 CA ILE A 6 4.901 2.653 7.695 1.00 34.21 C ATOM 54 C ILE A 6 3.746 1.956 6.984 1.00 72.31 C ATOM 55 O ILE A 6 3.913 1.414 5.891 1.00 24.41 O ATOM 56 CB ILE A 6 4.812 4.167 7.431 1.00 43.55 C ATOM 57 CG1 ILE A 6 5.378 4.500 6.048 1.00 20.42 C ATOM 58 CG2 ILE A 6 5.555 4.938 8.512 1.00 52.21 C ATOM 59 CD1 ILE A 6 5.431 5.983 5.757 1.00 13.14 C ATOM 0 H ILE A 6 6.417 2.294 6.292 1.00 54.22 H new ATOM 0 HA ILE A 6 4.825 2.475 8.768 1.00 34.21 H new ATOM 0 HB ILE A 6 3.763 4.464 7.455 1.00 43.55 H new ATOM 0 HG12 ILE A 6 6.383 4.086 5.967 1.00 20.42 H new ATOM 0 HG13 ILE A 6 4.769 4.011 5.288 1.00 20.42 H new ATOM 0 HG21 ILE A 6 5.483 6.007 8.311 1.00 52.21 H new ATOM 0 HG22 ILE A 6 5.112 4.721 9.484 1.00 52.21 H new ATOM 0 HG23 ILE A 6 6.603 4.640 8.516 1.00 52.21 H new ATOM 0 HD11 ILE A 6 5.843 6.144 4.761 1.00 13.14 H new ATOM 0 HD12 ILE A 6 4.425 6.400 5.806 1.00 13.14 H new ATOM 0 HD13 ILE A 6 6.064 6.476 6.495 1.00 13.14 H new ATOM 71 N ILE A 7 2.574 1.976 7.610 1.00 21.52 N ATOM 72 CA ILE A 7 1.391 1.348 7.036 1.00 73.13 C ATOM 73 C ILE A 7 0.619 2.329 6.160 1.00 73.22 C ATOM 74 O ILE A 7 0.558 3.522 6.453 1.00 44.42 O ATOM 75 CB ILE A 7 0.453 0.807 8.131 1.00 74.23 C ATOM 76 CG1 ILE A 7 1.168 -0.258 8.965 1.00 12.32 C ATOM 77 CG2 ILE A 7 -0.814 0.238 7.509 1.00 31.23 C ATOM 78 CD1 ILE A 7 0.626 -0.388 10.371 1.00 12.04 C ATOM 0 H ILE A 7 2.419 2.420 8.515 1.00 21.52 H new ATOM 0 HA ILE A 7 1.740 0.516 6.425 1.00 73.13 H new ATOM 0 HB ILE A 7 0.174 1.630 8.789 1.00 74.23 H new ATOM 0 HG12 ILE A 7 1.083 -1.221 8.461 1.00 12.32 H new ATOM 0 HG13 ILE A 7 2.230 -0.017 9.014 1.00 12.32 H new ATOM 0 HG21 ILE A 7 -1.467 -0.141 8.295 1.00 31.23 H new ATOM 0 HG22 ILE A 7 -1.330 1.021 6.954 1.00 31.23 H new ATOM 0 HG23 ILE A 7 -0.553 -0.575 6.831 1.00 31.23 H new ATOM 0 HD11 ILE A 7 1.180 -1.161 10.904 1.00 12.04 H new ATOM 0 HD12 ILE A 7 0.736 0.563 10.893 1.00 12.04 H new ATOM 0 HD13 ILE A 7 -0.429 -0.660 10.331 1.00 12.04 H new ATOM 90 N GLU A 8 0.028 1.816 5.085 1.00 64.13 N ATOM 91 CA GLU A 8 -0.741 2.647 4.167 1.00 51.43 C ATOM 92 C GLU A 8 -2.135 2.925 4.722 1.00 1.24 C ATOM 93 O GLU A 8 -3.008 2.057 4.702 1.00 41.21 O ATOM 94 CB GLU A 8 -0.851 1.969 2.799 1.00 0.54 C ATOM 95 CG GLU A 8 0.448 1.975 2.011 1.00 11.30 C ATOM 96 CD GLU A 8 0.288 1.396 0.619 1.00 70.11 C ATOM 97 OE1 GLU A 8 0.240 2.184 -0.349 1.00 61.20 O ATOM 98 OE2 GLU A 8 0.210 0.156 0.497 1.00 24.41 O ATOM 0 H GLU A 8 0.067 0.829 4.829 1.00 64.13 H new ATOM 0 HA GLU A 8 -0.218 3.596 4.053 1.00 51.43 H new ATOM 0 HB2 GLU A 8 -1.177 0.938 2.939 1.00 0.54 H new ATOM 0 HB3 GLU A 8 -1.623 2.471 2.215 1.00 0.54 H new ATOM 0 HG2 GLU A 8 0.818 2.998 1.935 1.00 11.30 H new ATOM 0 HG3 GLU A 8 1.201 1.403 2.554 1.00 11.30 H new ATOM 105 N PHE A 9 -2.336 4.141 5.219 1.00 1.21 N ATOM 106 CA PHE A 9 -3.622 4.534 5.782 1.00 15.11 C ATOM 107 C PHE A 9 -4.391 5.427 4.812 1.00 21.21 C ATOM 108 O PHE A 9 -4.783 6.542 5.155 1.00 11.32 O ATOM 109 CB PHE A 9 -3.420 5.263 7.112 1.00 21.32 C ATOM 110 CG PHE A 9 -2.273 6.233 7.096 1.00 74.13 C ATOM 111 CD1 PHE A 9 -0.999 5.826 7.458 1.00 54.50 C ATOM 112 CD2 PHE A 9 -2.470 7.552 6.718 1.00 20.43 C ATOM 113 CE1 PHE A 9 0.058 6.717 7.444 1.00 70.45 C ATOM 114 CE2 PHE A 9 -1.416 8.446 6.702 1.00 55.05 C ATOM 115 CZ PHE A 9 -0.151 8.028 7.066 1.00 53.43 C ATOM 0 H PHE A 9 -1.624 4.871 5.243 1.00 1.21 H new ATOM 0 HA PHE A 9 -4.205 3.630 5.956 1.00 15.11 H new ATOM 0 HB2 PHE A 9 -4.335 5.799 7.366 1.00 21.32 H new ATOM 0 HB3 PHE A 9 -3.252 4.527 7.899 1.00 21.32 H new ATOM 0 HD1 PHE A 9 -0.830 4.801 7.754 1.00 54.50 H new ATOM 0 HD2 PHE A 9 -3.457 7.885 6.433 1.00 20.43 H new ATOM 0 HE1 PHE A 9 1.046 6.388 7.729 1.00 70.45 H new ATOM 0 HE2 PHE A 9 -1.582 9.471 6.405 1.00 55.05 H new ATOM 0 HZ PHE A 9 0.673 8.726 7.055 1.00 53.43 H new ATOM 125 N PHE A 10 -4.602 4.928 3.599 1.00 62.24 N ATOM 126 CA PHE A 10 -5.322 5.680 2.577 1.00 24.33 C ATOM 127 C PHE A 10 -5.934 4.741 1.542 1.00 52.33 C ATOM 128 O PHE A 10 -6.093 5.104 0.377 1.00 10.00 O ATOM 129 CB PHE A 10 -4.384 6.674 1.890 1.00 65.24 C ATOM 130 CG PHE A 10 -3.121 6.047 1.372 1.00 61.55 C ATOM 131 CD1 PHE A 10 -3.066 5.525 0.089 1.00 14.10 C ATOM 132 CD2 PHE A 10 -1.989 5.978 2.167 1.00 23.14 C ATOM 133 CE1 PHE A 10 -1.906 4.948 -0.391 1.00 61.40 C ATOM 134 CE2 PHE A 10 -0.825 5.402 1.693 1.00 75.04 C ATOM 135 CZ PHE A 10 -0.784 4.885 0.412 1.00 14.14 C ATOM 0 H PHE A 10 -4.285 4.006 3.299 1.00 62.24 H new ATOM 0 HA PHE A 10 -6.127 6.229 3.064 1.00 24.33 H new ATOM 0 HB2 PHE A 10 -4.912 7.146 1.062 1.00 65.24 H new ATOM 0 HB3 PHE A 10 -4.125 7.464 2.595 1.00 65.24 H new ATOM 0 HD1 PHE A 10 -3.941 5.570 -0.543 1.00 14.10 H new ATOM 0 HD2 PHE A 10 -2.016 6.379 3.169 1.00 23.14 H new ATOM 0 HE1 PHE A 10 -1.877 4.547 -1.393 1.00 61.40 H new ATOM 0 HE2 PHE A 10 0.051 5.356 2.323 1.00 75.04 H new ATOM 0 HZ PHE A 10 0.123 4.433 0.040 1.00 14.14 H new ATOM 145 N ASN A 11 -6.276 3.532 1.976 1.00 3.40 N ATOM 146 CA ASN A 11 -6.870 2.541 1.087 1.00 22.41 C ATOM 147 C ASN A 11 -6.035 2.375 -0.179 1.00 25.12 C ATOM 148 O ASN A 11 -6.412 2.818 -1.264 1.00 20.51 O ATOM 149 CB ASN A 11 -8.299 2.946 0.719 1.00 23.33 C ATOM 150 CG ASN A 11 -9.262 2.786 1.880 1.00 61.43 C ATOM 151 OD1 ASN A 11 -9.854 3.758 2.348 1.00 75.14 O ATOM 152 ND2 ASN A 11 -9.422 1.554 2.350 1.00 40.02 N ATOM 0 H ASN A 11 -6.152 3.215 2.938 1.00 3.40 H new ATOM 0 HA ASN A 11 -6.894 1.587 1.613 1.00 22.41 H new ATOM 0 HB2 ASN A 11 -8.305 3.984 0.386 1.00 23.33 H new ATOM 0 HB3 ASN A 11 -8.641 2.340 -0.120 1.00 23.33 H new ATOM 0 HD21 ASN A 11 -10.057 1.384 3.130 1.00 40.02 H new ATOM 0 HD22 ASN A 11 -8.910 0.778 1.931 1.00 40.02 H new ATOM 159 N PRO A 12 -4.872 1.721 -0.039 1.00 4.30 N ATOM 160 CA PRO A 12 -3.959 1.481 -1.161 1.00 21.44 C ATOM 161 C PRO A 12 -4.519 0.472 -2.157 1.00 62.43 C ATOM 162 O PRO A 12 -4.547 0.724 -3.361 1.00 5.10 O ATOM 163 CB PRO A 12 -2.704 0.924 -0.484 1.00 31.24 C ATOM 164 CG PRO A 12 -3.195 0.320 0.787 1.00 52.03 C ATOM 165 CD PRO A 12 -4.358 1.166 1.225 1.00 54.32 C ATOM 0 HA PRO A 12 -3.780 2.386 -1.742 1.00 21.44 H new ATOM 0 HB2 PRO A 12 -2.213 0.181 -1.112 1.00 31.24 H new ATOM 0 HB3 PRO A 12 -1.975 1.711 -0.292 1.00 31.24 H new ATOM 0 HG2 PRO A 12 -3.501 -0.715 0.635 1.00 52.03 H new ATOM 0 HG3 PRO A 12 -2.411 0.313 1.544 1.00 52.03 H new ATOM 0 HD2 PRO A 12 -5.114 0.574 1.741 1.00 54.32 H new ATOM 0 HD3 PRO A 12 -4.046 1.953 1.912 1.00 54.32 H new ATOM 173 N ASN A 13 -4.964 -0.672 -1.647 1.00 74.15 N ATOM 174 CA ASN A 13 -5.524 -1.720 -2.494 1.00 1.30 C ATOM 175 C ASN A 13 -5.916 -2.938 -1.664 1.00 34.11 C ATOM 176 O ASN A 13 -7.075 -3.351 -1.657 1.00 53.33 O ATOM 177 CB ASN A 13 -4.517 -2.126 -3.572 1.00 5.34 C ATOM 178 CG ASN A 13 -5.121 -2.112 -4.963 1.00 3.35 C ATOM 179 OD1 ASN A 13 -5.382 -3.162 -5.549 1.00 23.44 O ATOM 180 ND2 ASN A 13 -5.346 -0.917 -5.498 1.00 25.43 N ATOM 0 H ASN A 13 -4.948 -0.897 -0.652 1.00 74.15 H new ATOM 0 HA ASN A 13 -6.420 -1.325 -2.973 1.00 1.30 H new ATOM 0 HB2 ASN A 13 -3.664 -1.448 -3.542 1.00 5.34 H new ATOM 0 HB3 ASN A 13 -4.138 -3.124 -3.354 1.00 5.34 H new ATOM 0 HD21 ASN A 13 -5.751 -0.844 -6.431 1.00 25.43 H new ATOM 0 HD22 ASN A 13 -5.114 -0.072 -4.975 1.00 25.43 H new ATOM 187 N GLY A 14 -4.941 -3.510 -0.964 1.00 11.33 N ATOM 188 CA GLY A 14 -5.204 -4.675 -0.139 1.00 53.33 C ATOM 189 C GLY A 14 -4.626 -4.541 1.255 1.00 4.23 C ATOM 190 O GLY A 14 -4.331 -5.540 1.912 1.00 43.25 O ATOM 0 H GLY A 14 -3.973 -3.187 -0.953 1.00 11.33 H new ATOM 0 HA2 GLY A 14 -6.280 -4.831 -0.069 1.00 53.33 H new ATOM 0 HA3 GLY A 14 -4.784 -5.559 -0.620 1.00 53.33 H new ATOM 194 N VAL A 15 -4.461 -3.303 1.710 1.00 44.54 N ATOM 195 CA VAL A 15 -3.913 -3.041 3.035 1.00 24.22 C ATOM 196 C VAL A 15 -2.469 -3.522 3.138 1.00 75.13 C ATOM 197 O VAL A 15 -2.212 -4.714 3.303 1.00 32.02 O ATOM 198 CB VAL A 15 -4.749 -3.725 4.133 1.00 11.41 C ATOM 199 CG1 VAL A 15 -4.295 -3.270 5.512 1.00 43.13 C ATOM 200 CG2 VAL A 15 -6.229 -3.439 3.930 1.00 74.34 C ATOM 0 H VAL A 15 -4.699 -2.465 1.180 1.00 44.54 H new ATOM 0 HA VAL A 15 -3.945 -1.962 3.183 1.00 24.22 H new ATOM 0 HB VAL A 15 -4.596 -4.802 4.064 1.00 11.41 H new ATOM 0 HG11 VAL A 15 -4.897 -3.764 6.275 1.00 43.13 H new ATOM 0 HG12 VAL A 15 -3.246 -3.530 5.654 1.00 43.13 H new ATOM 0 HG13 VAL A 15 -4.416 -2.190 5.597 1.00 43.13 H new ATOM 0 HG21 VAL A 15 -6.805 -3.930 4.714 1.00 74.34 H new ATOM 0 HG22 VAL A 15 -6.401 -2.363 3.972 1.00 74.34 H new ATOM 0 HG23 VAL A 15 -6.543 -3.819 2.958 1.00 74.34 H new ATOM 210 N MET A 16 -1.531 -2.586 3.039 1.00 72.02 N ATOM 211 CA MET A 16 -0.113 -2.915 3.122 1.00 1.53 C ATOM 212 C MET A 16 0.697 -1.711 3.595 1.00 71.22 C ATOM 213 O MET A 16 0.138 -0.662 3.917 1.00 22.33 O ATOM 214 CB MET A 16 0.403 -3.389 1.763 1.00 65.52 C ATOM 215 CG MET A 16 -0.024 -4.805 1.411 1.00 23.33 C ATOM 216 SD MET A 16 0.940 -5.506 0.058 1.00 2.12 S ATOM 217 CE MET A 16 1.943 -6.700 0.940 1.00 44.43 C ATOM 0 H MET A 16 -1.727 -1.595 2.901 1.00 72.02 H new ATOM 0 HA MET A 16 0.006 -3.719 3.848 1.00 1.53 H new ATOM 0 HB2 MET A 16 0.046 -2.708 0.990 1.00 65.52 H new ATOM 0 HB3 MET A 16 1.492 -3.335 1.758 1.00 65.52 H new ATOM 0 HG2 MET A 16 0.077 -5.440 2.291 1.00 23.33 H new ATOM 0 HG3 MET A 16 -1.079 -4.805 1.138 1.00 23.33 H new ATOM 0 HE1 MET A 16 2.595 -7.217 0.237 1.00 44.43 H new ATOM 0 HE2 MET A 16 2.549 -6.186 1.686 1.00 44.43 H new ATOM 0 HE3 MET A 16 1.296 -7.424 1.435 1.00 44.43 H new ATOM 227 N HIS A 17 2.016 -1.870 3.634 1.00 42.43 N ATOM 228 CA HIS A 17 2.903 -0.795 4.067 1.00 73.43 C ATOM 229 C HIS A 17 3.458 -0.033 2.868 1.00 41.43 C ATOM 230 O HIS A 17 3.152 -0.354 1.719 1.00 14.42 O ATOM 231 CB HIS A 17 4.051 -1.360 4.904 1.00 43.55 C ATOM 232 CG HIS A 17 3.606 -1.976 6.194 1.00 52.31 C ATOM 233 ND1 HIS A 17 2.883 -3.148 6.258 1.00 61.40 N ATOM 234 CD2 HIS A 17 3.786 -1.576 7.475 1.00 70.15 C ATOM 235 CE1 HIS A 17 2.637 -3.442 7.522 1.00 34.50 C ATOM 236 NE2 HIS A 17 3.174 -2.504 8.281 1.00 62.34 N ATOM 0 H HIS A 17 2.494 -2.732 3.371 1.00 42.43 H new ATOM 0 HA HIS A 17 2.324 -0.103 4.678 1.00 73.43 H new ATOM 0 HB2 HIS A 17 4.582 -2.109 4.318 1.00 43.55 H new ATOM 0 HB3 HIS A 17 4.761 -0.561 5.118 1.00 43.55 H new ATOM 0 HD2 HIS A 17 4.313 -0.692 7.802 1.00 70.15 H new ATOM 0 HE1 HIS A 17 2.090 -4.303 7.875 1.00 34.50 H new ATOM 0 HE2 HIS A 17 3.140 -2.474 9.300 1.00 62.34 H new ATOM 244 N TYR A 18 4.275 0.978 3.143 1.00 50.15 N ATOM 245 CA TYR A 18 4.870 1.788 2.087 1.00 43.53 C ATOM 246 C TYR A 18 5.941 2.717 2.651 1.00 50.30 C ATOM 247 O TYR A 18 6.123 2.809 3.864 1.00 21.22 O ATOM 248 CB TYR A 18 3.793 2.608 1.375 1.00 75.55 C ATOM 249 CG TYR A 18 3.360 3.837 2.142 1.00 65.24 C ATOM 250 CD1 TYR A 18 3.530 5.108 1.607 1.00 2.22 C ATOM 251 CD2 TYR A 18 2.784 3.727 3.401 1.00 54.23 C ATOM 252 CE1 TYR A 18 3.138 6.234 2.305 1.00 53.44 C ATOM 253 CE2 TYR A 18 2.387 4.848 4.105 1.00 72.34 C ATOM 254 CZ TYR A 18 2.566 6.099 3.553 1.00 61.15 C ATOM 255 OH TYR A 18 2.173 7.218 4.251 1.00 24.51 O ATOM 0 H TYR A 18 4.540 1.256 4.088 1.00 50.15 H new ATOM 0 HA TYR A 18 5.339 1.115 1.369 1.00 43.53 H new ATOM 0 HB2 TYR A 18 4.168 2.913 0.398 1.00 75.55 H new ATOM 0 HB3 TYR A 18 2.923 1.975 1.199 1.00 75.55 H new ATOM 0 HD1 TYR A 18 3.976 5.218 0.629 1.00 2.22 H new ATOM 0 HD2 TYR A 18 2.644 2.749 3.837 1.00 54.23 H new ATOM 0 HE1 TYR A 18 3.279 7.215 1.876 1.00 53.44 H new ATOM 0 HE2 TYR A 18 1.939 4.745 5.082 1.00 72.34 H new ATOM 0 HH TYR A 18 1.788 6.949 5.111 1.00 24.51 H new ATOM 265 N GLY A 19 6.647 3.406 1.760 1.00 43.34 N ATOM 266 CA GLY A 19 7.691 4.320 2.186 1.00 30.12 C ATOM 267 C GLY A 19 7.271 5.772 2.075 1.00 43.22 C ATOM 268 O GLY A 19 7.520 6.421 1.059 1.00 60.13 O ATOM 0 H GLY A 19 6.515 3.348 0.750 1.00 43.34 H new ATOM 0 HA2 GLY A 19 7.962 4.101 3.219 1.00 30.12 H new ATOM 0 HA3 GLY A 19 8.583 4.156 1.581 1.00 30.12 H new