USER MOD reduce.3.24.130724 H: found=0, std=0, add=144, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 143 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 CD :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD Set 1.1: A 1 GLY N :NH3+ 180:sc= -0.49 (180deg=-0.49) USER MOD Set 1.2: A 9 TYR OH : rot -115:sc= 0.941 USER MOD Set 1.3: A 18 SER OG : rot 176:sc= 0.825 USER MOD Single : A 5 HIS : no HD1:sc= -0.0847 X(o=-0.085,f=-0.0051) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.142 -0.004 0.667 1.00 61.30 N ATOM 2 CA GLY A 1 2.834 -0.001 -0.619 1.00 33.54 C ATOM 3 C GLY A 1 3.633 -1.271 -0.781 1.00 51.34 C ATOM 4 O GLY A 1 3.539 -1.910 -1.818 1.00 23.42 O ATOM 0 H2 GLY A 1 1.595 0.875 0.769 1.00 61.30 H new ATOM 0 HA2 GLY A 1 2.111 0.089 -1.430 1.00 33.54 H new ATOM 0 HA3 GLY A 1 3.494 0.864 -0.684 1.00 33.54 H new ATOM 8 N GLY A 2 4.439 -1.639 0.242 1.00 71.40 N ATOM 9 CA GLY A 2 5.248 -2.853 0.145 1.00 24.34 C ATOM 10 C GLY A 2 4.412 -4.096 0.333 1.00 22.22 C ATOM 11 O GLY A 2 3.197 -4.011 0.249 1.00 24.45 O ATOM 0 H GLY A 2 4.539 -1.123 1.116 1.00 71.40 H new ATOM 0 HA2 GLY A 2 5.738 -2.887 -0.828 1.00 24.34 H new ATOM 0 HA3 GLY A 2 6.036 -2.827 0.898 1.00 24.34 H new ATOM 15 N ALA A 3 5.064 -5.259 0.583 1.00 52.15 N ATOM 16 CA ALA A 3 4.338 -6.517 0.773 1.00 41.34 C ATOM 17 C ALA A 3 4.333 -6.887 2.241 1.00 1.11 C ATOM 18 O ALA A 3 4.589 -8.034 2.573 1.00 61.34 O ATOM 19 CB ALA A 3 5.002 -7.617 -0.095 1.00 31.34 C ATOM 0 H ALA A 3 6.078 -5.341 0.655 1.00 52.15 H new ATOM 0 HA ALA A 3 3.300 -6.410 0.457 1.00 41.34 H new ATOM 0 HB1 ALA A 3 4.469 -8.558 0.039 1.00 31.34 H new ATOM 0 HB2 ALA A 3 4.964 -7.325 -1.144 1.00 31.34 H new ATOM 0 HB3 ALA A 3 6.041 -7.742 0.209 1.00 31.34 H new ATOM 25 N GLY A 4 4.047 -5.918 3.142 1.00 31.32 N ATOM 26 CA GLY A 4 4.084 -6.196 4.578 1.00 74.53 C ATOM 27 C GLY A 4 2.793 -6.791 5.101 1.00 53.13 C ATOM 28 O GLY A 4 2.131 -7.495 4.353 1.00 4.31 O ATOM 0 H GLY A 4 3.795 -4.960 2.898 1.00 31.32 H new ATOM 0 HA2 GLY A 4 4.905 -6.882 4.788 1.00 74.53 H new ATOM 0 HA3 GLY A 4 4.295 -5.272 5.116 1.00 74.53 H new ATOM 32 N HIS A 5 2.457 -6.524 6.391 1.00 70.12 N ATOM 33 CA HIS A 5 1.313 -7.133 7.060 1.00 22.41 C ATOM 34 C HIS A 5 0.249 -6.087 7.377 1.00 33.42 C ATOM 35 O HIS A 5 -0.918 -6.418 7.589 1.00 21.53 O ATOM 36 CB HIS A 5 1.759 -7.830 8.346 1.00 5.20 C ATOM 37 CG HIS A 5 2.460 -9.133 8.110 1.00 53.44 C ATOM 38 ND1 HIS A 5 3.324 -9.699 9.023 1.00 73.12 N ATOM 39 CD2 HIS A 5 2.418 -9.982 7.056 1.00 3.52 C ATOM 40 CE1 HIS A 5 3.785 -10.839 8.541 1.00 71.35 C ATOM 41 NE2 HIS A 5 3.250 -11.034 7.348 1.00 24.05 N ATOM 0 H HIS A 5 2.981 -5.879 6.982 1.00 70.12 H new ATOM 0 HA HIS A 5 0.881 -7.873 6.386 1.00 22.41 H new ATOM 0 HB2 HIS A 5 2.423 -7.165 8.898 1.00 5.20 H new ATOM 0 HB3 HIS A 5 0.887 -8.005 8.976 1.00 5.20 H new ATOM 0 HD2 HIS A 5 1.838 -9.855 6.154 1.00 3.52 H new ATOM 0 HE1 HIS A 5 4.481 -11.500 9.037 1.00 71.35 H new ATOM 0 HE2 HIS A 5 3.427 -11.836 6.743 1.00 24.05 H new ATOM 49 N VAL A 6 0.595 -4.774 7.486 1.00 72.34 N ATOM 50 CA VAL A 6 -0.347 -3.757 7.974 1.00 54.35 C ATOM 51 C VAL A 6 -0.686 -2.867 6.797 1.00 65.31 C ATOM 52 O VAL A 6 0.260 -2.478 6.132 1.00 32.15 O ATOM 53 CB VAL A 6 0.331 -2.934 9.111 1.00 31.52 C ATOM 54 CG1 VAL A 6 -0.598 -1.815 9.657 1.00 63.35 C ATOM 55 CG2 VAL A 6 0.776 -3.875 10.267 1.00 34.52 C ATOM 0 H VAL A 6 1.515 -4.409 7.241 1.00 72.34 H new ATOM 0 HA VAL A 6 -1.253 -4.208 8.378 1.00 54.35 H new ATOM 0 HB VAL A 6 1.208 -2.449 8.682 1.00 31.52 H new ATOM 0 HG11 VAL A 6 -0.083 -1.268 10.447 1.00 63.35 H new ATOM 0 HG12 VAL A 6 -0.855 -1.129 8.850 1.00 63.35 H new ATOM 0 HG13 VAL A 6 -1.508 -2.261 10.058 1.00 63.35 H new ATOM 0 HG21 VAL A 6 1.248 -3.287 11.054 1.00 34.52 H new ATOM 0 HG22 VAL A 6 -0.095 -4.391 10.672 1.00 34.52 H new ATOM 0 HG23 VAL A 6 1.487 -4.608 9.886 1.00 34.52 H new ATOM 65 N PRO A 7 -1.952 -2.513 6.463 1.00 14.05 N ATOM 66 CA PRO A 7 -2.187 -1.797 5.219 1.00 12.34 C ATOM 67 C PRO A 7 -1.641 -0.390 5.239 1.00 24.11 C ATOM 68 O PRO A 7 -1.531 0.187 6.308 1.00 62.41 O ATOM 69 CB PRO A 7 -3.725 -1.858 5.127 1.00 23.22 C ATOM 70 CG PRO A 7 -4.168 -1.944 6.603 1.00 15.44 C ATOM 71 CD PRO A 7 -3.122 -2.884 7.246 1.00 3.32 C ATOM 0 HA PRO A 7 -1.680 -2.225 4.354 1.00 12.34 H new ATOM 0 HB2 PRO A 7 -4.134 -0.975 4.636 1.00 23.22 H new ATOM 0 HB3 PRO A 7 -4.059 -2.724 4.556 1.00 23.22 H new ATOM 0 HG2 PRO A 7 -4.170 -0.963 7.078 1.00 15.44 H new ATOM 0 HG3 PRO A 7 -5.177 -2.345 6.695 1.00 15.44 H new ATOM 0 HD2 PRO A 7 -2.989 -2.697 8.312 1.00 3.32 H new ATOM 0 HD3 PRO A 7 -3.382 -3.937 7.137 1.00 3.32 H new ATOM 79 N GLU A 8 -1.294 0.161 4.051 1.00 4.32 N ATOM 80 CA GLU A 8 -0.790 1.534 3.974 1.00 11.41 C ATOM 81 C GLU A 8 -1.956 2.497 3.943 1.00 22.30 C ATOM 82 O GLU A 8 -1.931 3.475 4.673 1.00 71.43 O ATOM 83 CB GLU A 8 0.077 1.740 2.699 1.00 5.40 C ATOM 84 CG GLU A 8 1.431 0.995 2.814 1.00 24.14 C ATOM 85 CD GLU A 8 2.178 1.062 1.499 1.00 73.14 C ATOM 86 OE1 GLU A 8 2.786 2.087 1.238 1.00 33.30 O ATOM 0 H GLU A 8 -1.356 -0.321 3.154 1.00 4.32 H new ATOM 0 HA GLU A 8 -0.170 1.721 4.850 1.00 11.41 H new ATOM 0 HB2 GLU A 8 -0.466 1.380 1.825 1.00 5.40 H new ATOM 0 HB3 GLU A 8 0.257 2.804 2.546 1.00 5.40 H new ATOM 0 HG2 GLU A 8 2.033 1.440 3.606 1.00 24.14 H new ATOM 0 HG3 GLU A 8 1.260 -0.045 3.091 1.00 24.14 H new ATOM 93 N TYR A 9 -2.979 2.229 3.099 1.00 53.30 N ATOM 94 CA TYR A 9 -4.114 3.143 2.970 1.00 61.22 C ATOM 95 C TYR A 9 -5.381 2.338 2.818 1.00 44.21 C ATOM 96 O TYR A 9 -5.270 1.141 2.604 1.00 64.35 O ATOM 97 CB TYR A 9 -3.885 4.048 1.731 1.00 30.21 C ATOM 98 CG TYR A 9 -3.489 3.187 0.521 1.00 52.31 C ATOM 99 CD1 TYR A 9 -4.464 2.507 -0.218 1.00 35.32 C ATOM 100 CD2 TYR A 9 -2.145 3.065 0.150 1.00 11.34 C ATOM 101 CE1 TYR A 9 -4.096 1.677 -1.281 1.00 34.24 C ATOM 102 CE2 TYR A 9 -1.776 2.232 -0.909 1.00 75.42 C ATOM 103 CZ TYR A 9 -2.747 1.533 -1.631 1.00 50.54 C ATOM 104 OH TYR A 9 -2.350 0.707 -2.688 1.00 73.20 O ATOM 0 H TYR A 9 -3.033 1.398 2.510 1.00 53.30 H new ATOM 0 HA TYR A 9 -4.205 3.771 3.856 1.00 61.22 H new ATOM 0 HB2 TYR A 9 -4.792 4.610 1.507 1.00 30.21 H new ATOM 0 HB3 TYR A 9 -3.102 4.777 1.942 1.00 30.21 H new ATOM 0 HD1 TYR A 9 -5.507 2.624 0.035 1.00 35.32 H new ATOM 0 HD2 TYR A 9 -1.388 3.619 0.686 1.00 11.34 H new ATOM 0 HE1 TYR A 9 -4.855 1.144 -1.835 1.00 34.24 H new ATOM 0 HE2 TYR A 9 -0.734 2.128 -1.171 1.00 75.42 H new ATOM 0 HH TYR A 9 -1.809 -0.033 -2.340 1.00 73.20 H new ATOM 114 N PHE A 10 -6.571 2.980 2.925 1.00 71.41 N ATOM 115 CA PHE A 10 -7.834 2.258 2.783 1.00 33.11 C ATOM 116 C PHE A 10 -8.680 2.880 1.694 1.00 30.43 C ATOM 117 O PHE A 10 -8.641 4.093 1.553 1.00 25.21 O ATOM 118 CB PHE A 10 -8.647 2.290 4.101 1.00 53.30 C ATOM 119 CG PHE A 10 -7.943 1.452 5.177 1.00 10.33 C ATOM 120 CD1 PHE A 10 -7.005 2.036 6.034 1.00 13.33 C ATOM 121 CD2 PHE A 10 -8.245 0.091 5.311 1.00 14.14 C ATOM 122 CE1 PHE A 10 -6.457 1.293 7.085 1.00 70.54 C ATOM 123 CE2 PHE A 10 -7.700 -0.652 6.359 1.00 24.33 C ATOM 124 CZ PHE A 10 -6.836 -0.038 7.272 1.00 74.33 C ATOM 0 H PHE A 10 -6.670 3.979 3.106 1.00 71.41 H new ATOM 0 HA PHE A 10 -7.589 1.227 2.529 1.00 33.11 H new ATOM 0 HB2 PHE A 10 -8.757 3.319 4.445 1.00 53.30 H new ATOM 0 HB3 PHE A 10 -9.651 1.903 3.927 1.00 53.30 H new ATOM 0 HD1 PHE A 10 -6.703 3.062 5.884 1.00 13.33 H new ATOM 0 HD2 PHE A 10 -8.903 -0.386 4.600 1.00 14.14 H new ATOM 0 HE1 PHE A 10 -5.740 1.749 7.752 1.00 70.54 H new ATOM 0 HE2 PHE A 10 -7.945 -1.699 6.465 1.00 24.33 H new ATOM 0 HZ PHE A 10 -6.463 -0.593 8.120 1.00 74.33 H new ATOM 134 N VAL A 11 -9.440 2.048 0.939 1.00 10.14 N ATOM 135 CA VAL A 11 -10.338 2.529 -0.103 1.00 54.42 C ATOM 136 C VAL A 11 -11.793 2.451 0.346 1.00 73.34 C ATOM 137 O VAL A 11 -12.115 1.782 1.328 1.00 72.13 O ATOM 138 CB VAL A 11 -10.170 1.724 -1.405 1.00 61.12 C ATOM 139 CG1 VAL A 11 -10.975 2.354 -2.531 1.00 42.53 C ATOM 140 CG2 VAL A 11 -8.700 1.622 -1.782 1.00 4.33 C ATOM 0 H VAL A 11 -9.437 1.034 1.046 1.00 10.14 H new ATOM 0 HA VAL A 11 -10.074 3.570 -0.292 1.00 54.42 H new ATOM 0 HB VAL A 11 -10.550 0.716 -1.240 1.00 61.12 H new ATOM 0 HG11 VAL A 11 -10.843 1.771 -3.443 1.00 42.53 H new ATOM 0 HG12 VAL A 11 -12.030 2.369 -2.259 1.00 42.53 H new ATOM 0 HG13 VAL A 11 -10.629 3.374 -2.699 1.00 42.53 H new ATOM 0 HG21 VAL A 11 -8.600 1.050 -2.704 1.00 4.33 H new ATOM 0 HG22 VAL A 11 -8.292 2.622 -1.929 1.00 4.33 H new ATOM 0 HG23 VAL A 11 -8.153 1.121 -0.983 1.00 4.33 H new ATOM 150 N ARG A 12 -12.669 3.138 -0.381 1.00 22.22 N ATOM 151 CA ARG A 12 -14.090 3.146 -0.057 1.00 53.41 C ATOM 152 C ARG A 12 -14.758 1.850 -0.505 1.00 62.55 C ATOM 153 O ARG A 12 -15.960 1.816 -0.766 1.00 63.11 O ATOM 154 CB ARG A 12 -14.779 4.342 -0.718 1.00 65.14 C ATOM 155 CG ARG A 12 -14.299 5.686 -0.196 1.00 44.34 C ATOM 156 CD ARG A 12 -14.960 6.839 -0.936 1.00 2.15 C ATOM 157 NE ARG A 12 -16.145 7.329 -0.237 1.00 72.01 N ATOM 158 CZ ARG A 12 -16.678 8.528 -0.446 1.00 33.41 C ATOM 159 NH1 ARG A 12 -16.135 9.354 -1.329 1.00 24.12 N ATOM 160 NH2 ARG A 12 -17.758 8.902 0.229 1.00 70.53 N ATOM 0 H ARG A 12 -12.419 3.696 -1.198 1.00 22.22 H new ATOM 0 HA ARG A 12 -14.189 3.230 1.025 1.00 53.41 H new ATOM 0 HB2 ARG A 12 -14.611 4.298 -1.794 1.00 65.14 H new ATOM 0 HB3 ARG A 12 -15.855 4.264 -0.560 1.00 65.14 H new ATOM 0 HG2 ARG A 12 -14.517 5.763 0.869 1.00 44.34 H new ATOM 0 HG3 ARG A 12 -13.217 5.755 -0.305 1.00 44.34 H new ATOM 0 HD2 ARG A 12 -14.245 7.653 -1.052 1.00 2.15 H new ATOM 0 HD3 ARG A 12 -15.239 6.514 -1.939 1.00 2.15 H new ATOM 0 HE ARG A 12 -16.588 6.717 0.449 1.00 72.01 H new ATOM 0 HH11 ARG A 12 -15.306 9.070 -1.850 1.00 24.12 H new ATOM 0 HH12 ARG A 12 -16.547 10.274 -1.487 1.00 24.12 H new ATOM 0 HH21 ARG A 12 -18.179 8.269 0.909 1.00 70.53 H new ATOM 0 HH22 ARG A 12 -18.167 9.823 0.068 1.00 70.53 H new ATOM 174 N GLY A 13 -13.968 0.783 -0.594 1.00 14.14 N ATOM 175 CA GLY A 13 -14.500 -0.501 -1.011 1.00 52.12 C ATOM 176 C GLY A 13 -14.692 -1.455 0.151 1.00 12.31 C ATOM 177 O GLY A 13 -15.501 -1.201 1.044 1.00 3.12 O ATOM 0 H GLY A 13 -12.970 0.786 -0.385 1.00 14.14 H new ATOM 0 HA2 GLY A 13 -15.455 -0.349 -1.514 1.00 52.12 H new ATOM 0 HA3 GLY A 13 -13.825 -0.951 -1.739 1.00 52.12 H new ATOM 181 N ASP A 14 -13.949 -2.556 0.140 1.00 42.42 N ATOM 182 CA ASP A 14 -14.041 -3.552 1.201 1.00 54.30 C ATOM 183 C ASP A 14 -12.723 -3.660 1.961 1.00 12.11 C ATOM 184 O ASP A 14 -12.595 -3.158 3.078 1.00 54.41 O ATOM 185 CB ASP A 14 -14.422 -4.914 0.619 1.00 13.12 C ATOM 186 CG ASP A 14 -14.460 -6.003 1.673 1.00 65.42 C ATOM 187 OD1 ASP A 14 -14.788 -5.692 2.836 1.00 1.14 O ATOM 188 OD2 ASP A 14 -14.159 -7.168 1.334 1.00 54.42 O ATOM 0 H ASP A 14 -13.276 -2.781 -0.592 1.00 42.42 H new ATOM 0 HA ASP A 14 -14.816 -3.234 1.898 1.00 54.30 H new ATOM 0 HB2 ASP A 14 -15.399 -4.841 0.140 1.00 13.12 H new ATOM 0 HB3 ASP A 14 -13.707 -5.188 -0.157 1.00 13.12 H new ATOM 193 N PHE A 15 -11.745 -4.320 1.349 1.00 55.41 N ATOM 194 CA PHE A 15 -10.437 -4.496 1.969 1.00 52.14 C ATOM 195 C PHE A 15 -9.362 -3.740 1.193 1.00 21.14 C ATOM 196 O PHE A 15 -9.538 -3.379 0.029 1.00 22.45 O ATOM 197 CB PHE A 15 -10.080 -5.982 2.041 1.00 1.14 C ATOM 198 CG PHE A 15 -10.784 -6.714 3.148 1.00 62.21 C ATOM 199 CD1 PHE A 15 -10.709 -6.260 4.455 1.00 42.24 C ATOM 200 CD2 PHE A 15 -11.520 -7.857 2.881 1.00 31.32 C ATOM 201 CE1 PHE A 15 -11.356 -6.931 5.475 1.00 23.12 C ATOM 202 CE2 PHE A 15 -12.169 -8.532 3.897 1.00 33.45 C ATOM 203 CZ PHE A 15 -12.086 -8.070 5.196 1.00 11.52 C ATOM 0 H PHE A 15 -11.834 -4.742 0.424 1.00 55.41 H new ATOM 0 HA PHE A 15 -10.483 -4.091 2.980 1.00 52.14 H new ATOM 0 HB2 PHE A 15 -10.327 -6.453 1.090 1.00 1.14 H new ATOM 0 HB3 PHE A 15 -9.003 -6.083 2.177 1.00 1.14 H new ATOM 0 HD1 PHE A 15 -10.138 -5.371 4.679 1.00 42.24 H new ATOM 0 HD2 PHE A 15 -11.587 -8.224 1.868 1.00 31.32 H new ATOM 0 HE1 PHE A 15 -11.291 -6.565 6.489 1.00 23.12 H new ATOM 0 HE2 PHE A 15 -12.741 -9.421 3.675 1.00 33.45 H new ATOM 0 HZ PHE A 15 -12.591 -8.598 5.992 1.00 11.52 H new ATOM 213 N PRO A 16 -8.209 -3.362 1.820 1.00 4.44 N ATOM 214 CA PRO A 16 -7.190 -2.601 1.098 1.00 41.44 C ATOM 215 C PRO A 16 -6.389 -3.511 0.197 1.00 30.14 C ATOM 216 O PRO A 16 -6.712 -4.688 0.138 1.00 54.31 O ATOM 217 CB PRO A 16 -6.369 -2.037 2.287 1.00 13.13 C ATOM 218 CG PRO A 16 -6.513 -3.120 3.376 1.00 22.20 C ATOM 219 CD PRO A 16 -7.982 -3.568 3.246 1.00 61.43 C ATOM 0 HA PRO A 16 -7.559 -1.829 0.423 1.00 41.44 H new ATOM 0 HB2 PRO A 16 -5.325 -1.879 2.014 1.00 13.13 H new ATOM 0 HB3 PRO A 16 -6.759 -1.076 2.623 1.00 13.13 H new ATOM 0 HG2 PRO A 16 -5.825 -3.949 3.211 1.00 22.20 H new ATOM 0 HG3 PRO A 16 -6.301 -2.722 4.368 1.00 22.20 H new ATOM 0 HD2 PRO A 16 -8.124 -4.608 3.540 1.00 61.43 H new ATOM 0 HD3 PRO A 16 -8.652 -2.968 3.861 1.00 61.43 H new ATOM 227 N ILE A 17 -5.364 -2.979 -0.517 1.00 32.31 N ATOM 228 CA ILE A 17 -4.632 -3.774 -1.506 1.00 34.23 C ATOM 229 C ILE A 17 -3.219 -4.051 -1.031 1.00 71.22 C ATOM 230 O ILE A 17 -2.888 -5.210 -0.836 1.00 3.32 O ATOM 231 CB ILE A 17 -4.627 -3.095 -2.915 1.00 53.25 C ATOM 232 CG1 ILE A 17 -6.074 -2.802 -3.436 1.00 43.43 C ATOM 233 CG2 ILE A 17 -3.854 -3.990 -3.931 1.00 25.22 C ATOM 234 CD1 ILE A 17 -6.590 -1.377 -3.085 1.00 75.31 C ATOM 0 H ILE A 17 -5.038 -2.017 -0.421 1.00 32.31 H new ATOM 0 HA ILE A 17 -5.154 -4.725 -1.611 1.00 34.23 H new ATOM 0 HB ILE A 17 -4.122 -2.134 -2.817 1.00 53.25 H new ATOM 0 HG12 ILE A 17 -6.093 -2.929 -4.518 1.00 43.43 H new ATOM 0 HG13 ILE A 17 -6.758 -3.540 -3.016 1.00 43.43 H new ATOM 0 HG21 ILE A 17 -3.854 -3.512 -4.911 1.00 25.22 H new ATOM 0 HG22 ILE A 17 -2.827 -4.122 -3.592 1.00 25.22 H new ATOM 0 HG23 ILE A 17 -4.340 -4.963 -4.002 1.00 25.22 H new ATOM 0 HD11 ILE A 17 -7.598 -1.248 -3.479 1.00 75.31 H new ATOM 0 HD12 ILE A 17 -6.604 -1.252 -2.002 1.00 75.31 H new ATOM 0 HD13 ILE A 17 -5.929 -0.632 -3.528 1.00 75.31 H new ATOM 246 N SER A 18 -2.364 -3.014 -0.865 1.00 74.23 N ATOM 247 CA SER A 18 -0.949 -3.242 -0.565 1.00 34.54 C ATOM 248 C SER A 18 -0.699 -3.059 0.913 1.00 62.23 C ATOM 249 O SER A 18 -1.639 -2.706 1.608 1.00 55.32 O ATOM 250 CB SER A 18 -0.138 -2.223 -1.407 1.00 50.02 C ATOM 251 OG SER A 18 -0.615 -0.885 -1.190 1.00 22.42 O ATOM 0 H SER A 18 -2.632 -2.032 -0.934 1.00 74.23 H new ATOM 0 HA SER A 18 -0.647 -4.259 -0.816 1.00 34.54 H new ATOM 0 HB2 SER A 18 0.918 -2.285 -1.142 1.00 50.02 H new ATOM 0 HB3 SER A 18 -0.217 -2.475 -2.465 1.00 50.02 H new ATOM 0 HG SER A 18 -0.049 -0.252 -1.680 1.00 22.42 H new ATOM 257 N PHE A 19 0.545 -3.300 1.406 1.00 23.45 N ATOM 258 CA PHE A 19 0.798 -3.198 2.841 1.00 64.44 C ATOM 259 C PHE A 19 2.138 -2.575 3.154 1.00 75.21 C ATOM 260 O PHE A 19 2.813 -2.139 2.237 1.00 13.21 O ATOM 261 CB PHE A 19 0.568 -4.579 3.518 1.00 61.15 C ATOM 262 CG PHE A 19 -0.415 -5.446 2.719 1.00 53.24 C ATOM 263 CD1 PHE A 19 0.069 -6.297 1.718 1.00 32.14 C ATOM 264 CD2 PHE A 19 -1.789 -5.404 2.973 1.00 4.12 C ATOM 265 CE1 PHE A 19 -0.806 -7.098 0.980 1.00 73.03 C ATOM 266 CE2 PHE A 19 -2.670 -6.196 2.229 1.00 3.43 C ATOM 267 CZ PHE A 19 -2.178 -7.053 1.239 1.00 64.11 C ATOM 0 H PHE A 19 1.354 -3.557 0.841 1.00 23.45 H new ATOM 0 HA PHE A 19 0.078 -2.504 3.274 1.00 64.44 H new ATOM 0 HB2 PHE A 19 1.520 -5.101 3.612 1.00 61.15 H new ATOM 0 HB3 PHE A 19 0.185 -4.430 4.527 1.00 61.15 H new ATOM 0 HD1 PHE A 19 1.129 -6.335 1.514 1.00 32.14 H new ATOM 0 HD2 PHE A 19 -2.172 -4.757 3.748 1.00 4.12 H new ATOM 0 HE1 PHE A 19 -0.422 -7.751 0.210 1.00 73.03 H new ATOM 0 HE2 PHE A 19 -3.732 -6.146 2.419 1.00 3.43 H new ATOM 0 HZ PHE A 19 -2.856 -7.678 0.677 1.00 64.11 H new ATOM 277 N TYR A 20 2.514 -2.488 4.451 1.00 24.04 N ATOM 278 CA TYR A 20 3.681 -1.691 4.843 1.00 22.43 C ATOM 279 C TYR A 20 4.955 -2.336 4.339 1.00 70.40 C ATOM 280 O TYR A 20 4.879 -3.317 3.617 1.00 34.33 O ATOM 281 CB TYR A 20 3.713 -1.461 6.391 1.00 41.10 C ATOM 282 CG TYR A 20 4.021 -0.004 6.769 1.00 53.32 C ATOM 283 CD1 TYR A 20 3.087 0.991 6.456 1.00 71.43 C ATOM 284 CD2 TYR A 20 5.202 0.355 7.429 1.00 42.13 C ATOM 285 CE1 TYR A 20 3.346 2.332 6.752 1.00 4.43 C ATOM 286 CE2 TYR A 20 5.457 1.694 7.736 1.00 45.33 C ATOM 287 CZ TYR A 20 4.536 2.690 7.398 1.00 60.43 C ATOM 288 OH TYR A 20 4.824 4.023 7.714 1.00 73.14 O ATOM 0 H TYR A 20 2.034 -2.951 5.222 1.00 24.04 H new ATOM 0 HA TYR A 20 3.602 -0.708 4.378 1.00 22.43 H new ATOM 0 HB2 TYR A 20 2.751 -1.747 6.816 1.00 41.10 H new ATOM 0 HB3 TYR A 20 4.464 -2.114 6.835 1.00 41.10 H new ATOM 0 HD1 TYR A 20 2.156 0.719 5.981 1.00 71.43 H new ATOM 0 HD2 TYR A 20 5.919 -0.406 7.702 1.00 42.13 H new ATOM 0 HE1 TYR A 20 2.628 3.093 6.482 1.00 4.43 H new ATOM 0 HE2 TYR A 20 6.374 1.962 8.239 1.00 45.33 H new ATOM 0 HH TYR A 20 5.695 4.072 8.161 1.00 73.14 H new ATOM 298 N GLY A 21 6.143 -1.803 4.707 1.00 33.42 N ATOM 299 CA GLY A 21 7.393 -2.436 4.295 1.00 53.13 C ATOM 300 C GLY A 21 7.706 -2.054 2.878 1.00 0.00 C ATOM 301 O GLY A 21 7.978 -2.924 2.052 1.00 0.00 O ATOM 302 OXT GLY A 21 7.690 -0.871 2.542 1.00 0.00 O ATOM 0 H GLY A 21 6.251 -0.961 5.272 1.00 33.42 H new ATOM 0 HA2 GLY A 21 8.204 -2.126 4.954 1.00 53.13 H new ATOM 0 HA3 GLY A 21 7.309 -3.519 4.381 1.00 53.13 H new TER 306 GLY A 21