USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 139 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N ALA A 2 0.745 -0.485 -2.973 1.00 55.24 N ATOM 9 CA ALA A 2 -0.228 -0.517 -4.058 1.00 54.13 C ATOM 10 C ALA A 2 -1.306 0.543 -3.860 1.00 55.35 C ATOM 11 O ALA A 2 -1.800 1.127 -4.825 1.00 75.12 O ATOM 12 CB ALA A 2 -0.857 -1.899 -4.163 1.00 11.54 C ATOM 0 HA ALA A 2 0.295 -0.296 -4.988 1.00 54.13 H new ATOM 0 HB1 ALA A 2 -1.582 -1.908 -4.977 1.00 11.54 H new ATOM 0 HB2 ALA A 2 -0.080 -2.638 -4.360 1.00 11.54 H new ATOM 0 HB3 ALA A 2 -1.360 -2.142 -3.227 1.00 11.54 H new ATOM 18 N TRP A 3 -1.667 0.787 -2.606 1.00 22.44 N ATOM 19 CA TRP A 3 -2.688 1.777 -2.282 1.00 63.21 C ATOM 20 C TRP A 3 -2.090 3.179 -2.234 1.00 33.34 C ATOM 21 O TRP A 3 -2.761 4.162 -2.548 1.00 74.11 O ATOM 22 CB TRP A 3 -3.345 1.442 -0.942 1.00 52.51 C ATOM 23 CG TRP A 3 -2.386 1.454 0.209 1.00 22.43 C ATOM 24 CD1 TRP A 3 -1.751 0.376 0.758 1.00 72.23 C ATOM 25 CD2 TRP A 3 -1.954 2.598 0.954 1.00 35.43 C ATOM 26 NE1 TRP A 3 -0.951 0.781 1.799 1.00 72.02 N ATOM 27 CE2 TRP A 3 -1.058 2.139 1.939 1.00 5.42 C ATOM 28 CE3 TRP A 3 -2.237 3.964 0.884 1.00 3.41 C ATOM 29 CZ2 TRP A 3 -0.444 3.000 2.845 1.00 0.32 C ATOM 30 CZ3 TRP A 3 -1.627 4.817 1.784 1.00 12.53 C ATOM 31 CH2 TRP A 3 -0.739 4.333 2.754 1.00 43.53 C ATOM 0 H TRP A 3 -1.268 0.313 -1.796 1.00 22.44 H new ATOM 0 HA TRP A 3 -3.445 1.752 -3.065 1.00 63.21 H new ATOM 0 HB2 TRP A 3 -4.143 2.158 -0.748 1.00 52.51 H new ATOM 0 HB3 TRP A 3 -3.809 0.458 -1.009 1.00 52.51 H new ATOM 0 HD1 TRP A 3 -1.862 -0.645 0.423 1.00 72.23 H new ATOM 0 HE1 TRP A 3 -0.372 0.170 2.374 1.00 72.02 H new ATOM 0 HE3 TRP A 3 -2.920 4.347 0.140 1.00 3.41 H new ATOM 0 HZ2 TRP A 3 0.241 2.629 3.593 1.00 0.32 H new ATOM 0 HZ3 TRP A 3 -1.838 5.875 1.739 1.00 12.53 H new ATOM 0 HH2 TRP A 3 -0.279 5.026 3.443 1.00 43.53 H new ATOM 42 N LYS A 4 -0.825 3.265 -1.838 1.00 22.52 N ATOM 43 CA LYS A 4 -0.136 4.546 -1.749 1.00 44.44 C ATOM 44 C LYS A 4 0.154 5.105 -3.139 1.00 3.22 C ATOM 45 O LYS A 4 0.254 6.318 -3.322 1.00 20.42 O ATOM 46 CB LYS A 4 1.171 4.393 -0.967 1.00 13.51 C ATOM 47 CG LYS A 4 1.898 5.706 -0.735 1.00 42.53 C ATOM 48 CD LYS A 4 3.180 5.785 -1.548 1.00 32.21 C ATOM 49 CE LYS A 4 4.145 6.808 -0.970 1.00 12.53 C ATOM 50 NZ LYS A 4 5.490 6.222 -0.718 1.00 43.11 N ATOM 0 H LYS A 4 -0.256 2.461 -1.573 1.00 22.52 H new ATOM 0 HA LYS A 4 -0.787 5.244 -1.223 1.00 44.44 H new ATOM 0 HB2 LYS A 4 0.956 3.931 -0.003 1.00 13.51 H new ATOM 0 HB3 LYS A 4 1.830 3.713 -1.507 1.00 13.51 H new ATOM 0 HG2 LYS A 4 1.245 6.537 -1.002 1.00 42.53 H new ATOM 0 HG3 LYS A 4 2.131 5.812 0.325 1.00 42.53 H new ATOM 0 HD2 LYS A 4 3.658 4.806 -1.572 1.00 32.21 H new ATOM 0 HD3 LYS A 4 2.943 6.049 -2.579 1.00 32.21 H new ATOM 0 HE2 LYS A 4 4.238 7.648 -1.658 1.00 12.53 H new ATOM 0 HE3 LYS A 4 3.740 7.203 -0.038 1.00 12.53 H new ATOM 0 HZ1 LYS A 4 6.118 6.951 -0.324 1.00 43.11 H new ATOM 0 HZ2 LYS A 4 5.405 5.436 -0.042 1.00 43.11 H new ATOM 0 HZ3 LYS A 4 5.888 5.868 -1.612 1.00 43.11 H new ATOM 64 N ASN A 5 0.287 4.213 -4.115 1.00 30.12 N ATOM 65 CA ASN A 5 0.564 4.618 -5.488 1.00 64.21 C ATOM 66 C ASN A 5 -0.491 5.598 -5.990 1.00 13.41 C ATOM 67 O ASN A 5 -0.168 6.610 -6.613 1.00 12.13 O ATOM 68 CB ASN A 5 0.614 3.392 -6.403 1.00 2.50 C ATOM 69 CG ASN A 5 2.019 2.842 -6.556 1.00 31.44 C ATOM 70 OD1 ASN A 5 2.733 3.185 -7.498 1.00 3.14 O ATOM 71 ND2 ASN A 5 2.421 1.982 -5.627 1.00 23.11 N ATOM 0 H ASN A 5 0.207 3.205 -3.981 1.00 30.12 H new ATOM 0 HA ASN A 5 1.533 5.116 -5.505 1.00 64.21 H new ATOM 0 HB2 ASN A 5 -0.036 2.615 -6.000 1.00 2.50 H new ATOM 0 HB3 ASN A 5 0.222 3.658 -7.385 1.00 2.50 H new ATOM 0 HD21 ASN A 5 3.356 1.577 -5.677 1.00 23.11 H new ATOM 0 HD22 ASN A 5 1.795 1.726 -4.863 1.00 23.11 H new ATOM 78 N PHE A 6 -1.755 5.292 -5.714 1.00 25.31 N ATOM 79 CA PHE A 6 -2.858 6.145 -6.137 1.00 55.32 C ATOM 80 C PHE A 6 -2.726 7.543 -5.538 1.00 72.53 C ATOM 81 O PHE A 6 -2.792 8.544 -6.251 1.00 74.35 O ATOM 82 CB PHE A 6 -4.196 5.527 -5.726 1.00 71.52 C ATOM 83 CG PHE A 6 -5.377 6.124 -6.437 1.00 44.11 C ATOM 84 CD1 PHE A 6 -5.782 7.421 -6.166 1.00 4.01 C ATOM 85 CD2 PHE A 6 -6.082 5.388 -7.376 1.00 43.51 C ATOM 86 CE1 PHE A 6 -6.867 7.974 -6.819 1.00 13.14 C ATOM 87 CE2 PHE A 6 -7.168 5.936 -8.032 1.00 42.31 C ATOM 88 CZ PHE A 6 -7.562 7.230 -7.752 1.00 41.21 C ATOM 0 H PHE A 6 -2.040 4.459 -5.199 1.00 25.31 H new ATOM 0 HA PHE A 6 -2.823 6.229 -7.223 1.00 55.32 H new ATOM 0 HB2 PHE A 6 -4.168 4.455 -5.923 1.00 71.52 H new ATOM 0 HB3 PHE A 6 -4.329 5.650 -4.651 1.00 71.52 H new ATOM 0 HD1 PHE A 6 -5.243 8.007 -5.436 1.00 4.01 H new ATOM 0 HD2 PHE A 6 -5.779 4.375 -7.598 1.00 43.51 H new ATOM 0 HE1 PHE A 6 -7.171 8.987 -6.600 1.00 13.14 H new ATOM 0 HE2 PHE A 6 -7.708 5.353 -8.763 1.00 42.31 H new ATOM 0 HZ PHE A 6 -8.412 7.659 -8.262 1.00 41.21 H new ATOM 98 N TRP A 7 -2.540 7.601 -4.225 1.00 3.02 N ATOM 99 CA TRP A 7 -2.399 8.875 -3.529 1.00 42.20 C ATOM 100 C TRP A 7 -1.293 9.718 -4.155 1.00 24.43 C ATOM 101 O TRP A 7 -1.413 10.938 -4.258 1.00 4.41 O ATOM 102 CB TRP A 7 -2.102 8.640 -2.047 1.00 43.41 C ATOM 103 CG TRP A 7 -3.256 8.050 -1.296 1.00 75.11 C ATOM 104 CD1 TRP A 7 -3.243 6.922 -0.526 1.00 4.43 C ATOM 105 CD2 TRP A 7 -4.595 8.556 -1.246 1.00 2.11 C ATOM 106 NE1 TRP A 7 -4.492 6.697 0.000 1.00 1.14 N ATOM 107 CE2 TRP A 7 -5.339 7.686 -0.426 1.00 20.43 C ATOM 108 CE3 TRP A 7 -5.236 9.661 -1.812 1.00 75.21 C ATOM 109 CZ2 TRP A 7 -6.691 7.887 -0.161 1.00 21.12 C ATOM 110 CZ3 TRP A 7 -6.578 9.859 -1.549 1.00 14.05 C ATOM 111 CH2 TRP A 7 -7.294 8.976 -0.728 1.00 42.44 C ATOM 0 H TRP A 7 -2.483 6.781 -3.621 1.00 3.02 H new ATOM 0 HA TRP A 7 -3.340 9.417 -3.622 1.00 42.20 H new ATOM 0 HB2 TRP A 7 -1.242 7.976 -1.957 1.00 43.41 H new ATOM 0 HB3 TRP A 7 -1.823 9.587 -1.585 1.00 43.41 H new ATOM 0 HD1 TRP A 7 -2.378 6.298 -0.356 1.00 4.43 H new ATOM 0 HE1 TRP A 7 -4.747 5.920 0.609 1.00 1.14 H new ATOM 0 HE3 TRP A 7 -4.692 10.348 -2.444 1.00 75.21 H new ATOM 0 HZ2 TRP A 7 -7.244 7.207 0.470 1.00 21.12 H new ATOM 0 HZ3 TRP A 7 -7.084 10.708 -1.983 1.00 14.05 H new ATOM 0 HH2 TRP A 7 -8.342 9.159 -0.540 1.00 42.44 H new ATOM 122 N SER A 8 -0.216 9.058 -4.571 1.00 51.40 N ATOM 123 CA SER A 8 0.913 9.748 -5.184 1.00 2.24 C ATOM 124 C SER A 8 0.483 10.471 -6.457 1.00 32.34 C ATOM 125 O SER A 8 0.910 11.595 -6.720 1.00 34.10 O ATOM 126 CB SER A 8 2.033 8.755 -5.501 1.00 41.40 C ATOM 127 OG SER A 8 3.306 9.321 -5.238 1.00 54.15 O ATOM 0 H SER A 8 -0.102 8.047 -4.495 1.00 51.40 H new ATOM 0 HA SER A 8 1.283 10.488 -4.475 1.00 2.24 H new ATOM 0 HB2 SER A 8 1.903 7.852 -4.904 1.00 41.40 H new ATOM 0 HB3 SER A 8 1.973 8.457 -6.548 1.00 41.40 H new ATOM 0 HG SER A 8 4.005 8.666 -5.447 1.00 54.15 H new ATOM 133 N SER A 9 -0.366 9.816 -7.243 1.00 3.20 N ATOM 134 CA SER A 9 -0.852 10.393 -8.491 1.00 1.33 C ATOM 135 C SER A 9 -1.618 11.686 -8.229 1.00 13.30 C ATOM 136 O SER A 9 -1.388 12.702 -8.886 1.00 4.52 O ATOM 137 CB SER A 9 -1.750 9.394 -9.223 1.00 43.55 C ATOM 138 OG SER A 9 -1.902 9.750 -10.587 1.00 2.12 O ATOM 0 H SER A 9 -0.731 8.886 -7.038 1.00 3.20 H new ATOM 0 HA SER A 9 0.010 10.622 -9.117 1.00 1.33 H new ATOM 0 HB2 SER A 9 -1.322 8.394 -9.150 1.00 43.55 H new ATOM 0 HB3 SER A 9 -2.727 9.358 -8.742 1.00 43.55 H new ATOM 0 HG SER A 9 -2.479 9.095 -11.034 1.00 2.12 H new ATOM 144 N LEU A 10 -2.531 11.641 -7.265 1.00 31.50 N ATOM 145 CA LEU A 10 -3.333 12.808 -6.915 1.00 30.34 C ATOM 146 C LEU A 10 -2.449 13.944 -6.410 1.00 53.15 C ATOM 147 O LEU A 10 -2.705 15.115 -6.694 1.00 24.33 O ATOM 148 CB LEU A 10 -4.367 12.439 -5.849 1.00 50.52 C ATOM 149 CG LEU A 10 -5.202 11.189 -6.128 1.00 24.13 C ATOM 150 CD1 LEU A 10 -6.043 10.828 -4.914 1.00 35.32 C ATOM 151 CD2 LEU A 10 -6.085 11.398 -7.349 1.00 13.53 C ATOM 0 H LEU A 10 -2.734 10.809 -6.712 1.00 31.50 H new ATOM 0 HA LEU A 10 -3.850 13.146 -7.813 1.00 30.34 H new ATOM 0 HB2 LEU A 10 -3.848 12.301 -4.901 1.00 50.52 H new ATOM 0 HB3 LEU A 10 -5.045 13.283 -5.721 1.00 50.52 H new ATOM 0 HG LEU A 10 -4.524 10.361 -6.334 1.00 24.13 H new ATOM 0 HD11 LEU A 10 -6.631 9.936 -5.131 1.00 35.32 H new ATOM 0 HD12 LEU A 10 -5.390 10.634 -4.063 1.00 35.32 H new ATOM 0 HD13 LEU A 10 -6.712 11.655 -4.676 1.00 35.32 H new ATOM 0 HD21 LEU A 10 -6.672 10.498 -7.532 1.00 13.53 H new ATOM 0 HD22 LEU A 10 -6.756 12.239 -7.173 1.00 13.53 H new ATOM 0 HD23 LEU A 10 -5.461 11.607 -8.218 1.00 13.53 H new ATOM 163 N ARG A 11 -1.408 13.591 -5.664 1.00 32.41 N ATOM 164 CA ARG A 11 -0.486 14.581 -5.121 1.00 62.23 C ATOM 165 C ARG A 11 0.128 15.421 -6.237 1.00 53.33 C ATOM 166 O ARG A 11 0.087 16.651 -6.198 1.00 14.24 O ATOM 167 CB ARG A 11 0.621 13.893 -4.319 1.00 75.14 C ATOM 168 CG ARG A 11 0.308 13.764 -2.837 1.00 44.24 C ATOM 169 CD ARG A 11 1.447 13.094 -2.085 1.00 32.55 C ATOM 170 NE ARG A 11 2.611 13.967 -1.961 1.00 33.11 N ATOM 171 CZ ARG A 11 2.644 15.042 -1.181 1.00 34.30 C ATOM 172 NH1 ARG A 11 1.582 15.373 -0.459 1.00 2.51 N ATOM 173 NH2 ARG A 11 3.740 15.787 -1.122 1.00 31.32 N ATOM 0 H ARG A 11 -1.182 12.626 -5.422 1.00 32.41 H new ATOM 0 HA ARG A 11 -1.048 15.240 -4.460 1.00 62.23 H new ATOM 0 HB2 ARG A 11 0.794 12.900 -4.733 1.00 75.14 H new ATOM 0 HB3 ARG A 11 1.548 14.455 -4.439 1.00 75.14 H new ATOM 0 HG2 ARG A 11 0.123 14.752 -2.415 1.00 44.24 H new ATOM 0 HG3 ARG A 11 -0.606 13.185 -2.706 1.00 44.24 H new ATOM 0 HD2 ARG A 11 1.104 12.804 -1.092 1.00 32.55 H new ATOM 0 HD3 ARG A 11 1.734 12.179 -2.603 1.00 32.55 H new ATOM 0 HE ARG A 11 3.444 13.739 -2.503 1.00 33.11 H new ATOM 0 HH11 ARG A 11 0.738 14.802 -0.502 1.00 2.51 H new ATOM 0 HH12 ARG A 11 1.609 16.199 0.139 1.00 2.51 H new ATOM 0 HH21 ARG A 11 4.559 15.535 -1.676 1.00 31.32 H new ATOM 0 HH22 ARG A 11 3.764 16.612 -0.523 1.00 31.32 H new ATOM 187 N LYS A 12 0.697 14.749 -7.232 1.00 41.42 N ATOM 188 CA LYS A 12 1.319 15.433 -8.360 1.00 70.42 C ATOM 189 C LYS A 12 0.349 16.422 -8.999 1.00 23.21 C ATOM 190 O LYS A 12 0.757 17.466 -9.505 1.00 52.33 O ATOM 191 CB LYS A 12 1.788 14.416 -9.403 1.00 73.24 C ATOM 192 CG LYS A 12 3.265 14.078 -9.302 1.00 61.25 C ATOM 193 CD LYS A 12 3.606 13.463 -7.955 1.00 53.51 C ATOM 194 CE LYS A 12 4.175 14.500 -6.998 1.00 70.41 C ATOM 195 NZ LYS A 12 5.579 14.187 -6.613 1.00 20.30 N ATOM 0 H LYS A 12 0.740 13.731 -7.280 1.00 41.42 H new ATOM 0 HA LYS A 12 2.181 15.986 -7.987 1.00 70.42 H new ATOM 0 HB2 LYS A 12 1.206 13.501 -9.293 1.00 73.24 H new ATOM 0 HB3 LYS A 12 1.581 14.808 -10.399 1.00 73.24 H new ATOM 0 HG2 LYS A 12 3.536 13.385 -10.098 1.00 61.25 H new ATOM 0 HG3 LYS A 12 3.857 14.981 -9.451 1.00 61.25 H new ATOM 0 HD2 LYS A 12 2.711 13.017 -7.520 1.00 53.51 H new ATOM 0 HD3 LYS A 12 4.328 12.659 -8.093 1.00 53.51 H new ATOM 0 HE2 LYS A 12 4.137 15.484 -7.465 1.00 70.41 H new ATOM 0 HE3 LYS A 12 3.555 14.547 -6.103 1.00 70.41 H new ATOM 0 HZ1 LYS A 12 5.931 14.916 -5.961 1.00 20.30 H new ATOM 0 HZ2 LYS A 12 5.612 13.259 -6.145 1.00 20.30 H new ATOM 0 HZ3 LYS A 12 6.176 14.167 -7.464 1.00 20.30 H new ATOM 209 N GLY A 13 -0.937 16.086 -8.970 1.00 61.30 N ATOM 210 CA GLY A 13 -1.944 16.956 -9.548 1.00 71.22 C ATOM 211 C GLY A 13 -2.083 18.263 -8.794 1.00 0.30 C ATOM 212 O GLY A 13 -1.941 19.340 -9.373 1.00 2.51 O ATOM 0 H GLY A 13 -1.299 15.227 -8.557 1.00 61.30 H new ATOM 0 HA2 GLY A 13 -1.687 17.165 -10.586 1.00 71.22 H new ATOM 0 HA3 GLY A 13 -2.904 16.440 -9.555 1.00 71.22 H new ATOM 216 N PHE A 14 -2.363 18.170 -7.498 1.00 53.23 N ATOM 217 CA PHE A 14 -2.524 19.355 -6.664 1.00 14.31 C ATOM 218 C PHE A 14 -1.208 20.118 -6.542 1.00 72.32 C ATOM 219 O PHE A 14 -1.198 21.329 -6.321 1.00 20.25 O ATOM 220 CB PHE A 14 -3.029 18.962 -5.274 1.00 72.32 C ATOM 221 CG PHE A 14 -3.403 20.137 -4.417 1.00 50.21 C ATOM 222 CD1 PHE A 14 -2.444 20.797 -3.666 1.00 64.12 C ATOM 223 CD2 PHE A 14 -4.714 20.582 -4.362 1.00 51.11 C ATOM 224 CE1 PHE A 14 -2.784 21.879 -2.877 1.00 12.23 C ATOM 225 CE2 PHE A 14 -5.061 21.664 -3.575 1.00 25.11 C ATOM 226 CZ PHE A 14 -4.095 22.313 -2.830 1.00 63.54 C ATOM 0 H PHE A 14 -2.483 17.286 -7.003 1.00 53.23 H new ATOM 0 HA PHE A 14 -3.258 20.006 -7.139 1.00 14.31 H new ATOM 0 HB2 PHE A 14 -3.896 18.311 -5.382 1.00 72.32 H new ATOM 0 HB3 PHE A 14 -2.257 18.383 -4.766 1.00 72.32 H new ATOM 0 HD1 PHE A 14 -1.418 20.462 -3.698 1.00 64.12 H new ATOM 0 HD2 PHE A 14 -5.474 20.078 -4.941 1.00 51.11 H new ATOM 0 HE1 PHE A 14 -2.026 22.385 -2.298 1.00 12.23 H new ATOM 0 HE2 PHE A 14 -6.086 22.002 -3.542 1.00 25.11 H new ATOM 0 HZ PHE A 14 -4.364 23.157 -2.213 1.00 63.54 H new ATOM 236 N TYR A 15 -0.100 19.400 -6.688 1.00 72.13 N ATOM 237 CA TYR A 15 1.222 20.007 -6.592 1.00 20.01 C ATOM 238 C TYR A 15 1.351 21.186 -7.551 1.00 2.40 C ATOM 239 O TYR A 15 2.084 22.140 -7.285 1.00 73.44 O ATOM 240 CB TYR A 15 2.306 18.970 -6.892 1.00 75.14 C ATOM 241 CG TYR A 15 3.565 19.157 -6.077 1.00 63.14 C ATOM 242 CD1 TYR A 15 4.392 20.254 -6.282 1.00 2.42 C ATOM 243 CD2 TYR A 15 3.928 18.236 -5.102 1.00 40.00 C ATOM 244 CE1 TYR A 15 5.544 20.429 -5.540 1.00 65.40 C ATOM 245 CE2 TYR A 15 5.078 18.403 -4.354 1.00 73.14 C ATOM 246 CZ TYR A 15 5.883 19.500 -4.577 1.00 52.45 C ATOM 247 OH TYR A 15 7.029 19.671 -3.835 1.00 40.15 O ATOM 0 H TYR A 15 -0.091 18.397 -6.873 1.00 72.13 H new ATOM 0 HA TYR A 15 1.352 20.374 -5.574 1.00 20.01 H new ATOM 0 HB2 TYR A 15 1.906 17.974 -6.704 1.00 75.14 H new ATOM 0 HB3 TYR A 15 2.559 19.017 -7.951 1.00 75.14 H new ATOM 0 HD1 TYR A 15 4.130 20.983 -7.035 1.00 2.42 H new ATOM 0 HD2 TYR A 15 3.301 17.375 -4.926 1.00 40.00 H new ATOM 0 HE1 TYR A 15 6.176 21.288 -5.712 1.00 65.40 H new ATOM 0 HE2 TYR A 15 5.345 17.678 -3.599 1.00 73.14 H new ATOM 0 HH TYR A 15 7.121 18.930 -3.200 1.00 40.15 H new ATOM 257 N ASP A 16 0.634 21.114 -8.667 1.00 13.34 N ATOM 258 CA ASP A 16 0.665 22.176 -9.666 1.00 23.11 C ATOM 259 C ASP A 16 -0.647 22.954 -9.673 1.00 44.54 C ATOM 260 O ASP A 16 -1.030 23.534 -10.688 1.00 53.33 O ATOM 261 CB ASP A 16 0.934 21.591 -11.054 1.00 13.44 C ATOM 262 CG ASP A 16 1.926 22.418 -11.848 1.00 54.11 C ATOM 263 OD1 ASP A 16 3.144 22.248 -11.635 1.00 61.13 O ATOM 264 OD2 ASP A 16 1.483 23.236 -12.682 1.00 43.10 O ATOM 0 H ASP A 16 0.024 20.331 -8.903 1.00 13.34 H new ATOM 0 HA ASP A 16 1.471 22.862 -9.407 1.00 23.11 H new ATOM 0 HB2 ASP A 16 1.314 20.575 -10.949 1.00 13.44 H new ATOM 0 HB3 ASP A 16 -0.004 21.525 -11.606 1.00 13.44 H new ATOM 269 N GLY A 17 -1.331 22.962 -8.533 1.00 72.15 N ATOM 270 CA GLY A 17 -2.593 23.671 -8.431 1.00 32.13 C ATOM 271 C GLY A 17 -2.510 24.872 -7.509 1.00 73.51 C ATOM 272 O GLY A 17 -2.807 25.995 -7.915 1.00 60.41 O ATOM 0 H GLY A 17 -1.034 22.490 -7.679 1.00 72.15 H new ATOM 0 HA2 GLY A 17 -2.903 23.999 -9.423 1.00 32.13 H new ATOM 0 HA3 GLY A 17 -3.361 22.989 -8.066 1.00 32.13 H new ATOM 276 N GLU A 18 -2.107 24.634 -6.265 1.00 34.22 N ATOM 277 CA GLU A 18 -1.989 25.705 -5.283 1.00 14.41 C ATOM 278 C GLU A 18 -0.585 26.303 -5.296 1.00 54.20 C ATOM 279 O GLU A 18 -0.418 27.521 -5.355 1.00 73.13 O ATOM 280 CB GLU A 18 -2.320 25.183 -3.883 1.00 52.52 C ATOM 281 CG GLU A 18 -2.339 26.267 -2.818 1.00 42.12 C ATOM 282 CD GLU A 18 -1.457 25.933 -1.631 1.00 11.04 C ATOM 283 OE1 GLU A 18 -1.907 25.163 -0.756 1.00 53.03 O ATOM 284 OE2 GLU A 18 -0.318 26.441 -1.575 1.00 40.21 O ATOM 0 H GLU A 18 -1.857 23.710 -5.914 1.00 34.22 H new ATOM 0 HA GLU A 18 -2.701 26.487 -5.549 1.00 14.41 H new ATOM 0 HB2 GLU A 18 -3.293 24.693 -3.908 1.00 52.52 H new ATOM 0 HB3 GLU A 18 -1.588 24.425 -3.605 1.00 52.52 H new ATOM 0 HG2 GLU A 18 -2.010 27.209 -3.257 1.00 42.12 H new ATOM 0 HG3 GLU A 18 -3.363 26.416 -2.475 1.00 42.12 H new ATOM 291 N ALA A 19 0.421 25.437 -5.240 1.00 32.33 N ATOM 292 CA ALA A 19 1.810 25.878 -5.246 1.00 60.35 C ATOM 293 C ALA A 19 2.228 26.354 -6.634 1.00 21.34 C ATOM 294 O ALA A 19 3.150 27.156 -6.773 1.00 51.35 O ATOM 295 CB ALA A 19 2.722 24.755 -4.774 1.00 44.42 C ATOM 0 H ALA A 19 0.300 24.425 -5.190 1.00 32.33 H new ATOM 0 HA ALA A 19 1.902 26.719 -4.559 1.00 60.35 H new ATOM 0 HB1 ALA A 19 3.757 25.098 -4.783 1.00 44.42 H new ATOM 0 HB2 ALA A 19 2.446 24.463 -3.761 1.00 44.42 H new ATOM 0 HB3 ALA A 19 2.618 23.898 -5.439 1.00 44.42 H new