USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 127 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 NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 8 GLU OE2 :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 177:sc= -0.303 (180deg=-0.33) USER MOD Single : A 2 SER OG : rot 43:sc= 1.04 USER MOD Single : A 11 ASN : amide:sc= -0.217 X(o=-0.22,f=0) USER MOD Single : A 13 ASN :FLIP amide:sc= 1.07 F(o=-0.029,f=1.1) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -1.23 K(o=-1.2,f=-2.4) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.575 0.194 -0.211 1.00 74.20 N ATOM 2 CA GLY A 1 1.316 -1.081 -0.854 1.00 30.43 C ATOM 3 C GLY A 1 2.590 -1.793 -1.264 1.00 0.12 C ATOM 4 O GLY A 1 2.883 -1.920 -2.453 1.00 1.33 O ATOM 0 H2 GLY A 1 0.673 0.664 0.004 1.00 74.20 H new ATOM 0 HA2 GLY A 1 0.750 -1.718 -0.175 1.00 30.43 H new ATOM 0 HA3 GLY A 1 0.694 -0.921 -1.734 1.00 30.43 H new ATOM 8 N SER A 2 3.350 -2.257 -0.278 1.00 25.25 N ATOM 9 CA SER A 2 4.603 -2.955 -0.542 1.00 4.12 C ATOM 10 C SER A 2 5.137 -3.612 0.727 1.00 23.32 C ATOM 11 O SER A 2 4.900 -4.795 0.974 1.00 65.03 O ATOM 12 CB SER A 2 5.644 -1.984 -1.103 1.00 52.12 C ATOM 13 OG SER A 2 5.613 -1.966 -2.520 1.00 32.21 O ATOM 0 H SER A 2 3.120 -2.162 0.711 1.00 25.25 H new ATOM 0 HA SER A 2 4.408 -3.734 -1.279 1.00 4.12 H new ATOM 0 HB2 SER A 2 5.455 -0.981 -0.719 1.00 52.12 H new ATOM 0 HB3 SER A 2 6.638 -2.274 -0.761 1.00 52.12 H new ATOM 0 HG SER A 2 4.682 -1.948 -2.827 1.00 32.21 H new ATOM 19 N ASP A 3 5.859 -2.837 1.529 1.00 52.22 N ATOM 20 CA ASP A 3 6.426 -3.342 2.774 1.00 44.24 C ATOM 21 C ASP A 3 7.337 -2.301 3.417 1.00 1.13 C ATOM 22 O ASP A 3 8.468 -2.601 3.796 1.00 5.43 O ATOM 23 CB ASP A 3 7.207 -4.632 2.517 1.00 42.33 C ATOM 24 CG ASP A 3 7.977 -4.592 1.211 1.00 33.30 C ATOM 25 OD1 ASP A 3 8.965 -3.833 1.127 1.00 71.10 O ATOM 26 OD2 ASP A 3 7.591 -5.321 0.274 1.00 62.35 O ATOM 0 H ASP A 3 6.065 -1.856 1.339 1.00 52.22 H new ATOM 0 HA ASP A 3 5.605 -3.554 3.459 1.00 44.24 H new ATOM 0 HB2 ASP A 3 7.901 -4.803 3.340 1.00 42.33 H new ATOM 0 HB3 ASP A 3 6.516 -5.475 2.502 1.00 42.33 H new ATOM 31 N GLY A 4 6.835 -1.075 3.537 1.00 62.44 N ATOM 32 CA GLY A 4 7.617 -0.008 4.133 1.00 22.44 C ATOM 33 C GLY A 4 7.507 0.015 5.645 1.00 1.21 C ATOM 34 O GLY A 4 6.822 -0.808 6.252 1.00 72.21 O ATOM 0 H GLY A 4 5.901 -0.802 3.232 1.00 62.44 H new ATOM 0 HA2 GLY A 4 8.663 -0.126 3.849 1.00 22.44 H new ATOM 0 HA3 GLY A 4 7.284 0.950 3.733 1.00 22.44 H new ATOM 38 N PRO A 5 8.196 0.977 6.277 1.00 32.15 N ATOM 39 CA PRO A 5 8.189 1.127 7.736 1.00 62.33 C ATOM 40 C PRO A 5 6.842 1.609 8.263 1.00 60.22 C ATOM 41 O PRO A 5 6.520 1.419 9.436 1.00 22.21 O ATOM 42 CB PRO A 5 9.271 2.180 7.989 1.00 55.21 C ATOM 43 CG PRO A 5 9.340 2.964 6.724 1.00 75.12 C ATOM 44 CD PRO A 5 9.034 1.992 5.618 1.00 54.34 C ATOM 0 HA PRO A 5 8.370 0.180 8.244 1.00 62.33 H new ATOM 0 HB2 PRO A 5 9.014 2.816 8.836 1.00 55.21 H new ATOM 0 HB3 PRO A 5 10.230 1.715 8.219 1.00 55.21 H new ATOM 0 HG2 PRO A 5 8.622 3.784 6.733 1.00 75.12 H new ATOM 0 HG3 PRO A 5 10.327 3.407 6.593 1.00 75.12 H new ATOM 0 HD2 PRO A 5 8.508 2.474 4.794 1.00 54.34 H new ATOM 0 HD3 PRO A 5 9.943 1.555 5.204 1.00 54.34 H new ATOM 52 N ILE A 6 6.059 2.232 7.389 1.00 11.41 N ATOM 53 CA ILE A 6 4.746 2.740 7.767 1.00 31.23 C ATOM 54 C ILE A 6 3.638 2.020 7.006 1.00 61.21 C ATOM 55 O ILE A 6 3.873 1.450 5.940 1.00 21.30 O ATOM 56 CB ILE A 6 4.631 4.254 7.508 1.00 23.30 C ATOM 57 CG1 ILE A 6 5.219 4.605 6.140 1.00 70.24 C ATOM 58 CG2 ILE A 6 5.334 5.034 8.609 1.00 43.25 C ATOM 59 CD1 ILE A 6 5.257 6.091 5.862 1.00 45.21 C ATOM 0 H ILE A 6 6.311 2.397 6.414 1.00 11.41 H new ATOM 0 HA ILE A 6 4.631 2.553 8.835 1.00 31.23 H new ATOM 0 HB ILE A 6 3.576 4.530 7.511 1.00 23.30 H new ATOM 0 HG12 ILE A 6 6.231 4.205 6.075 1.00 70.24 H new ATOM 0 HG13 ILE A 6 4.632 4.113 5.364 1.00 70.24 H new ATOM 0 HG21 ILE A 6 5.244 6.102 8.412 1.00 43.25 H new ATOM 0 HG22 ILE A 6 4.874 4.802 9.570 1.00 43.25 H new ATOM 0 HG23 ILE A 6 6.388 4.757 8.635 1.00 43.25 H new ATOM 0 HD11 ILE A 6 5.686 6.266 4.875 1.00 45.21 H new ATOM 0 HD12 ILE A 6 4.244 6.493 5.894 1.00 45.21 H new ATOM 0 HD13 ILE A 6 5.868 6.587 6.616 1.00 45.21 H new ATOM 71 N ILE A 7 2.430 2.052 7.559 1.00 24.51 N ATOM 72 CA ILE A 7 1.286 1.404 6.931 1.00 54.45 C ATOM 73 C ILE A 7 0.526 2.378 6.036 1.00 44.42 C ATOM 74 O ILE A 7 0.405 3.561 6.353 1.00 43.25 O ATOM 75 CB ILE A 7 0.318 0.829 7.981 1.00 74.41 C ATOM 76 CG1 ILE A 7 1.030 -0.213 8.846 1.00 20.01 C ATOM 77 CG2 ILE A 7 -0.899 0.218 7.302 1.00 51.14 C ATOM 78 CD1 ILE A 7 0.433 -0.361 10.228 1.00 2.12 C ATOM 0 H ILE A 7 2.219 2.520 8.440 1.00 24.51 H new ATOM 0 HA ILE A 7 1.679 0.587 6.325 1.00 54.45 H new ATOM 0 HB ILE A 7 -0.019 1.641 8.625 1.00 74.41 H new ATOM 0 HG12 ILE A 7 0.997 -1.178 8.340 1.00 20.01 H new ATOM 0 HG13 ILE A 7 2.081 0.062 8.940 1.00 20.01 H new ATOM 0 HG21 ILE A 7 -1.574 -0.184 8.058 1.00 51.14 H new ATOM 0 HG22 ILE A 7 -1.416 0.984 6.724 1.00 51.14 H new ATOM 0 HG23 ILE A 7 -0.580 -0.584 6.637 1.00 51.14 H new ATOM 0 HD11 ILE A 7 0.988 -1.116 10.785 1.00 2.12 H new ATOM 0 HD12 ILE A 7 0.490 0.592 10.753 1.00 2.12 H new ATOM 0 HD13 ILE A 7 -0.610 -0.666 10.143 1.00 2.12 H new ATOM 90 N GLU A 8 0.016 1.872 4.918 1.00 34.50 N ATOM 91 CA GLU A 8 -0.733 2.697 3.978 1.00 11.40 C ATOM 92 C GLU A 8 -2.152 2.946 4.482 1.00 21.41 C ATOM 93 O GLU A 8 -3.014 2.071 4.399 1.00 31.43 O ATOM 94 CB GLU A 8 -0.779 2.030 2.602 1.00 25.30 C ATOM 95 CG GLU A 8 0.556 2.040 1.876 1.00 24.43 C ATOM 96 CD GLU A 8 0.460 1.480 0.470 1.00 23.34 C ATOM 97 OE1 GLU A 8 -0.543 0.798 0.171 1.00 3.22 O ATOM 98 OE2 GLU A 8 1.387 1.723 -0.330 1.00 62.52 O ATOM 0 H GLU A 8 0.108 0.895 4.641 1.00 34.50 H new ATOM 0 HA GLU A 8 -0.223 3.656 3.892 1.00 11.40 H new ATOM 0 HB2 GLU A 8 -1.112 0.999 2.718 1.00 25.30 H new ATOM 0 HB3 GLU A 8 -1.522 2.537 1.986 1.00 25.30 H new ATOM 0 HG2 GLU A 8 0.933 3.062 1.831 1.00 24.43 H new ATOM 0 HG3 GLU A 8 1.280 1.458 2.446 1.00 24.43 H new ATOM 105 N PHE A 9 -2.386 4.144 5.005 1.00 13.44 N ATOM 106 CA PHE A 9 -3.699 4.508 5.525 1.00 54.42 C ATOM 107 C PHE A 9 -4.401 5.489 4.590 1.00 75.22 C ATOM 108 O PHE A 9 -4.990 6.475 5.034 1.00 22.21 O ATOM 109 CB PHE A 9 -3.567 5.122 6.920 1.00 12.41 C ATOM 110 CG PHE A 9 -2.440 6.108 7.037 1.00 41.22 C ATOM 111 CD1 PHE A 9 -2.619 7.432 6.670 1.00 50.12 C ATOM 112 CD2 PHE A 9 -1.201 5.711 7.513 1.00 20.40 C ATOM 113 CE1 PHE A 9 -1.584 8.342 6.776 1.00 21.03 C ATOM 114 CE2 PHE A 9 -0.162 6.616 7.622 1.00 34.11 C ATOM 115 CZ PHE A 9 -0.354 7.933 7.252 1.00 23.12 C ATOM 0 H PHE A 9 -1.684 4.880 5.080 1.00 13.44 H new ATOM 0 HA PHE A 9 -4.300 3.601 5.590 1.00 54.42 H new ATOM 0 HB2 PHE A 9 -4.502 5.619 7.180 1.00 12.41 H new ATOM 0 HB3 PHE A 9 -3.418 4.324 7.647 1.00 12.41 H new ATOM 0 HD1 PHE A 9 -3.579 7.757 6.297 1.00 50.12 H new ATOM 0 HD2 PHE A 9 -1.045 4.682 7.802 1.00 20.40 H new ATOM 0 HE1 PHE A 9 -1.737 9.371 6.487 1.00 21.03 H new ATOM 0 HE2 PHE A 9 0.799 6.294 7.996 1.00 34.11 H new ATOM 0 HZ PHE A 9 0.457 8.642 7.335 1.00 23.12 H new ATOM 125 N PHE A 10 -4.334 5.211 3.292 1.00 34.31 N ATOM 126 CA PHE A 10 -4.962 6.068 2.293 1.00 2.01 C ATOM 127 C PHE A 10 -5.784 5.243 1.308 1.00 72.04 C ATOM 128 O PHE A 10 -5.986 5.644 0.162 1.00 4.54 O ATOM 129 CB PHE A 10 -3.899 6.872 1.541 1.00 74.14 C ATOM 130 CG PHE A 10 -2.742 6.040 1.068 1.00 44.23 C ATOM 131 CD1 PHE A 10 -1.589 5.936 1.830 1.00 34.10 C ATOM 132 CD2 PHE A 10 -2.805 5.363 -0.139 1.00 54.05 C ATOM 133 CE1 PHE A 10 -0.522 5.171 1.398 1.00 72.00 C ATOM 134 CE2 PHE A 10 -1.742 4.596 -0.576 1.00 43.44 C ATOM 135 CZ PHE A 10 -0.598 4.501 0.193 1.00 52.24 C ATOM 0 H PHE A 10 -3.851 4.399 2.907 1.00 34.31 H new ATOM 0 HA PHE A 10 -5.631 6.756 2.809 1.00 2.01 H new ATOM 0 HB2 PHE A 10 -4.362 7.358 0.682 1.00 74.14 H new ATOM 0 HB3 PHE A 10 -3.526 7.663 2.191 1.00 74.14 H new ATOM 0 HD1 PHE A 10 -1.523 6.459 2.773 1.00 34.10 H new ATOM 0 HD2 PHE A 10 -3.696 5.436 -0.746 1.00 54.05 H new ATOM 0 HE1 PHE A 10 0.370 5.097 2.002 1.00 72.00 H new ATOM 0 HE2 PHE A 10 -1.805 4.071 -1.518 1.00 43.44 H new ATOM 0 HZ PHE A 10 0.235 3.904 -0.148 1.00 52.24 H new ATOM 145 N ASN A 11 -6.256 4.087 1.762 1.00 32.25 N ATOM 146 CA ASN A 11 -7.056 3.204 0.921 1.00 21.33 C ATOM 147 C ASN A 11 -6.359 2.943 -0.411 1.00 21.25 C ATOM 148 O ASN A 11 -6.825 3.353 -1.474 1.00 64.40 O ATOM 149 CB ASN A 11 -8.438 3.813 0.676 1.00 61.52 C ATOM 150 CG ASN A 11 -9.448 3.398 1.728 1.00 23.43 C ATOM 151 OD1 ASN A 11 -10.553 2.961 1.406 1.00 23.43 O ATOM 152 ND2 ASN A 11 -9.072 3.533 2.995 1.00 42.23 N ATOM 0 H ASN A 11 -6.098 3.739 2.708 1.00 32.25 H new ATOM 0 HA ASN A 11 -7.173 2.254 1.442 1.00 21.33 H new ATOM 0 HB2 ASN A 11 -8.356 4.900 0.664 1.00 61.52 H new ATOM 0 HB3 ASN A 11 -8.797 3.509 -0.308 1.00 61.52 H new ATOM 0 HD21 ASN A 11 -9.709 3.270 3.747 1.00 42.23 H new ATOM 0 HD22 ASN A 11 -8.146 3.900 3.216 1.00 42.23 H new ATOM 159 N PRO A 12 -5.215 2.244 -0.353 1.00 75.11 N ATOM 160 CA PRO A 12 -4.430 1.911 -1.545 1.00 52.44 C ATOM 161 C PRO A 12 -5.128 0.885 -2.431 1.00 63.31 C ATOM 162 O PRO A 12 -5.250 1.075 -3.640 1.00 52.52 O ATOM 163 CB PRO A 12 -3.138 1.329 -0.968 1.00 3.22 C ATOM 164 CG PRO A 12 -3.524 0.807 0.373 1.00 65.31 C ATOM 165 CD PRO A 12 -4.602 1.724 0.880 1.00 5.13 C ATOM 0 HA PRO A 12 -4.273 2.779 -2.185 1.00 52.44 H new ATOM 0 HB2 PRO A 12 -2.743 0.536 -1.603 1.00 3.22 H new ATOM 0 HB3 PRO A 12 -2.362 2.090 -0.888 1.00 3.22 H new ATOM 0 HG2 PRO A 12 -3.885 -0.219 0.303 1.00 65.31 H new ATOM 0 HG3 PRO A 12 -2.669 0.798 1.049 1.00 65.31 H new ATOM 0 HD2 PRO A 12 -5.327 1.191 1.495 1.00 5.13 H new ATOM 0 HD3 PRO A 12 -4.192 2.526 1.494 1.00 5.13 H new ATOM 173 N ASN A 13 -5.584 -0.204 -1.821 1.00 23.33 N ATOM 174 CA ASN A 13 -6.269 -1.262 -2.555 1.00 13.42 C ATOM 175 C ASN A 13 -6.671 -2.400 -1.621 1.00 42.34 C ATOM 176 O ASN A 13 -7.758 -2.962 -1.743 1.00 14.33 O ATOM 177 CB ASN A 13 -5.374 -1.797 -3.674 1.00 52.23 C ATOM 178 CG ASN A 13 -6.036 -1.707 -5.036 1.00 65.41 C ATOM 179 OD1 ASN A 13 -6.313 -2.859 -5.636 1.00 73.42 O flip ATOM 180 ND2 ASN A 13 -6.294 -0.615 -5.542 1.00 24.31 N flip ATOM 0 H ASN A 13 -5.492 -0.377 -0.820 1.00 23.33 H new ATOM 0 HA ASN A 13 -7.173 -0.839 -2.993 1.00 13.42 H new ATOM 0 HB2 ASN A 13 -4.440 -1.235 -3.689 1.00 52.23 H new ATOM 0 HB3 ASN A 13 -5.118 -2.836 -3.465 1.00 52.23 H new ATOM 0 HD21 ASN A 13 -6.063 0.245 -5.044 1.00 24.31 H new ATOM 0 HD22 ASN A 13 -6.739 -0.570 -6.459 1.00 24.31 H new ATOM 187 N GLY A 14 -5.784 -2.734 -0.689 1.00 1.02 N ATOM 188 CA GLY A 14 -6.064 -3.803 0.252 1.00 0.21 C ATOM 189 C GLY A 14 -5.548 -3.499 1.645 1.00 71.23 C ATOM 190 O GLY A 14 -6.297 -3.037 2.505 1.00 13.22 O ATOM 0 H GLY A 14 -4.877 -2.284 -0.569 1.00 1.02 H new ATOM 0 HA2 GLY A 14 -7.140 -3.972 0.295 1.00 0.21 H new ATOM 0 HA3 GLY A 14 -5.610 -4.727 -0.107 1.00 0.21 H new ATOM 194 N VAL A 15 -4.264 -3.761 1.869 1.00 73.32 N ATOM 195 CA VAL A 15 -3.649 -3.514 3.167 1.00 3.21 C ATOM 196 C VAL A 15 -2.171 -3.887 3.155 1.00 64.03 C ATOM 197 O VAL A 15 -1.818 -5.066 3.143 1.00 40.01 O ATOM 198 CB VAL A 15 -4.357 -4.304 4.284 1.00 40.33 C ATOM 199 CG1 VAL A 15 -4.495 -5.768 3.897 1.00 73.22 C ATOM 200 CG2 VAL A 15 -3.604 -4.160 5.598 1.00 41.34 C ATOM 0 H VAL A 15 -3.630 -4.144 1.168 1.00 73.32 H new ATOM 0 HA VAL A 15 -3.750 -2.447 3.367 1.00 3.21 H new ATOM 0 HB VAL A 15 -5.357 -3.893 4.418 1.00 40.33 H new ATOM 0 HG11 VAL A 15 -4.997 -6.310 4.698 1.00 73.22 H new ATOM 0 HG12 VAL A 15 -5.081 -5.849 2.981 1.00 73.22 H new ATOM 0 HG13 VAL A 15 -3.506 -6.196 3.734 1.00 73.22 H new ATOM 0 HG21 VAL A 15 -4.118 -4.724 6.376 1.00 41.34 H new ATOM 0 HG22 VAL A 15 -2.591 -4.544 5.481 1.00 41.34 H new ATOM 0 HG23 VAL A 15 -3.563 -3.108 5.880 1.00 41.34 H new ATOM 210 N MET A 16 -1.310 -2.874 3.158 1.00 72.22 N ATOM 211 CA MET A 16 0.131 -3.096 3.149 1.00 60.34 C ATOM 212 C MET A 16 0.873 -1.870 3.670 1.00 24.24 C ATOM 213 O MET A 16 0.257 -0.902 4.117 1.00 73.12 O ATOM 214 CB MET A 16 0.608 -3.432 1.734 1.00 11.12 C ATOM 215 CG MET A 16 1.034 -4.881 1.564 1.00 34.33 C ATOM 216 SD MET A 16 1.852 -5.185 -0.014 1.00 12.55 S ATOM 217 CE MET A 16 2.190 -6.939 0.112 1.00 12.00 C ATOM 0 H MET A 16 -1.585 -1.892 3.167 1.00 72.22 H new ATOM 0 HA MET A 16 0.348 -3.937 3.807 1.00 60.34 H new ATOM 0 HB2 MET A 16 -0.193 -3.212 1.028 1.00 11.12 H new ATOM 0 HB3 MET A 16 1.446 -2.783 1.478 1.00 11.12 H new ATOM 0 HG2 MET A 16 1.707 -5.155 2.376 1.00 34.33 H new ATOM 0 HG3 MET A 16 0.158 -5.525 1.645 1.00 34.33 H new ATOM 0 HE1 MET A 16 2.696 -7.278 -0.792 1.00 12.00 H new ATOM 0 HE2 MET A 16 2.827 -7.126 0.976 1.00 12.00 H new ATOM 0 HE3 MET A 16 1.253 -7.483 0.229 1.00 12.00 H new ATOM 227 N HIS A 17 2.201 -1.918 3.612 1.00 55.12 N ATOM 228 CA HIS A 17 3.027 -0.810 4.079 1.00 73.24 C ATOM 229 C HIS A 17 3.615 -0.037 2.902 1.00 74.33 C ATOM 230 O HIS A 17 3.407 -0.399 1.743 1.00 1.12 O ATOM 231 CB HIS A 17 4.151 -1.328 4.976 1.00 11.34 C ATOM 232 CG HIS A 17 3.664 -1.928 6.260 1.00 44.14 C ATOM 233 ND1 HIS A 17 2.997 -3.133 6.321 1.00 11.24 N ATOM 234 CD2 HIS A 17 3.753 -1.483 7.535 1.00 44.12 C ATOM 235 CE1 HIS A 17 2.695 -3.402 7.579 1.00 73.21 C ATOM 236 NE2 HIS A 17 3.143 -2.417 8.335 1.00 1.25 N ATOM 0 H HIS A 17 2.727 -2.712 3.247 1.00 55.12 H new ATOM 0 HA HIS A 17 2.394 -0.135 4.655 1.00 73.24 H new ATOM 0 HB2 HIS A 17 4.725 -2.076 4.430 1.00 11.34 H new ATOM 0 HB3 HIS A 17 4.831 -0.507 5.203 1.00 11.34 H new ATOM 0 HD2 HIS A 17 4.217 -0.564 7.862 1.00 44.12 H new ATOM 0 HE1 HIS A 17 2.171 -4.279 7.929 1.00 73.21 H new ATOM 0 HE2 HIS A 17 3.051 -2.359 9.349 1.00 1.25 H new ATOM 244 N TYR A 18 4.348 1.028 3.207 1.00 75.43 N ATOM 245 CA TYR A 18 4.963 1.853 2.174 1.00 15.32 C ATOM 246 C TYR A 18 5.986 2.809 2.779 1.00 1.41 C ATOM 247 O TYR A 18 6.130 2.893 3.998 1.00 61.10 O ATOM 248 CB TYR A 18 3.893 2.644 1.420 1.00 54.42 C ATOM 249 CG TYR A 18 3.407 3.868 2.164 1.00 70.21 C ATOM 250 CD1 TYR A 18 2.798 3.752 3.408 1.00 44.33 C ATOM 251 CD2 TYR A 18 3.556 5.139 1.623 1.00 34.10 C ATOM 252 CE1 TYR A 18 2.352 4.867 4.091 1.00 4.10 C ATOM 253 CE2 TYR A 18 3.114 6.259 2.300 1.00 41.32 C ATOM 254 CZ TYR A 18 2.513 6.118 3.533 1.00 0.32 C ATOM 255 OH TYR A 18 2.071 7.232 4.210 1.00 75.22 O ATOM 0 H TYR A 18 4.531 1.340 4.161 1.00 75.43 H new ATOM 0 HA TYR A 18 5.477 1.193 1.475 1.00 15.32 H new ATOM 0 HB2 TYR A 18 4.294 2.952 0.454 1.00 54.42 H new ATOM 0 HB3 TYR A 18 3.044 1.990 1.219 1.00 54.42 H new ATOM 0 HD1 TYR A 18 2.671 2.774 3.848 1.00 44.33 H new ATOM 0 HD2 TYR A 18 4.025 5.253 0.657 1.00 34.10 H new ATOM 0 HE1 TYR A 18 1.880 4.760 5.056 1.00 4.10 H new ATOM 0 HE2 TYR A 18 3.238 7.240 1.866 1.00 41.32 H new ATOM 0 HH TYR A 18 2.261 8.034 3.680 1.00 75.22 H new ATOM 265 N GLY A 19 6.695 3.530 1.916 1.00 43.42 N ATOM 266 CA GLY A 19 7.696 4.472 2.382 1.00 24.11 C ATOM 267 C GLY A 19 9.077 3.852 2.474 1.00 52.53 C ATOM 268 O GLY A 19 10.049 4.407 1.961 1.00 55.15 O ATOM 0 H GLY A 19 6.594 3.479 0.902 1.00 43.42 H new ATOM 0 HA2 GLY A 19 7.729 5.327 1.706 1.00 24.11 H new ATOM 0 HA3 GLY A 19 7.405 4.851 3.362 1.00 24.11 H new TER 272 GLY A 19