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 -61:sc= 1.11 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 0.400 -0.497 -2.408 1.00 13.52 N ATOM 9 CA ALA A 2 -0.326 -0.413 -3.669 1.00 42.42 C ATOM 10 C ALA A 2 -1.409 0.659 -3.609 1.00 71.02 C ATOM 11 O ALA A 2 -1.757 1.260 -4.625 1.00 50.44 O ATOM 12 CB ALA A 2 -0.935 -1.762 -4.019 1.00 22.54 C ATOM 0 HA ALA A 2 0.382 -0.134 -4.449 1.00 42.42 H new ATOM 0 HB1 ALA A 2 -1.474 -1.684 -4.963 1.00 22.54 H new ATOM 0 HB2 ALA A 2 -0.143 -2.505 -4.114 1.00 22.54 H new ATOM 0 HB3 ALA A 2 -1.625 -2.065 -3.231 1.00 22.54 H new ATOM 18 N TRP A 3 -1.938 0.892 -2.414 1.00 34.12 N ATOM 19 CA TRP A 3 -2.983 1.891 -2.222 1.00 54.23 C ATOM 20 C TRP A 3 -2.397 3.299 -2.223 1.00 32.32 C ATOM 21 O TRP A 3 -3.026 4.244 -2.699 1.00 12.12 O ATOM 22 CB TRP A 3 -3.728 1.636 -0.911 1.00 23.23 C ATOM 23 CG TRP A 3 -2.857 1.768 0.302 1.00 62.31 C ATOM 24 CD1 TRP A 3 -2.189 0.764 0.945 1.00 53.44 C ATOM 25 CD2 TRP A 3 -2.561 2.972 1.018 1.00 73.21 C ATOM 26 NE1 TRP A 3 -1.497 1.272 2.017 1.00 4.51 N ATOM 27 CE2 TRP A 3 -1.708 2.624 2.083 1.00 4.31 C ATOM 28 CE3 TRP A 3 -2.933 4.310 0.862 1.00 62.23 C ATOM 29 CZ2 TRP A 3 -1.223 3.567 2.986 1.00 63.21 C ATOM 30 CZ3 TRP A 3 -2.451 5.244 1.759 1.00 41.03 C ATOM 31 CH2 TRP A 3 -1.603 4.869 2.809 1.00 3.43 C ATOM 0 H TRP A 3 -1.661 0.403 -1.563 1.00 34.12 H new ATOM 0 HA TRP A 3 -3.685 1.809 -3.052 1.00 54.23 H new ATOM 0 HB2 TRP A 3 -4.559 2.337 -0.831 1.00 23.23 H new ATOM 0 HB3 TRP A 3 -4.157 0.634 -0.934 1.00 23.23 H new ATOM 0 HD1 TRP A 3 -2.203 -0.276 0.653 1.00 53.44 H new ATOM 0 HE1 TRP A 3 -0.919 0.730 2.660 1.00 4.51 H new ATOM 0 HE3 TRP A 3 -3.585 4.609 0.055 1.00 62.23 H new ATOM 0 HZ2 TRP A 3 -0.570 3.280 3.797 1.00 63.21 H new ATOM 0 HZ3 TRP A 3 -2.733 6.281 1.649 1.00 41.03 H new ATOM 0 HH2 TRP A 3 -1.242 5.623 3.493 1.00 3.43 H new ATOM 42 N LYS A 4 -1.189 3.432 -1.687 1.00 22.13 N ATOM 43 CA LYS A 4 -0.516 4.724 -1.626 1.00 52.24 C ATOM 44 C LYS A 4 -0.109 5.191 -3.020 1.00 41.12 C ATOM 45 O LYS A 4 0.018 6.389 -3.271 1.00 61.31 O ATOM 46 CB LYS A 4 0.717 4.639 -0.725 1.00 25.41 C ATOM 47 CG LYS A 4 1.331 5.990 -0.404 1.00 1.33 C ATOM 48 CD LYS A 4 2.546 5.851 0.499 1.00 55.21 C ATOM 49 CE LYS A 4 3.836 6.136 -0.255 1.00 13.14 C ATOM 50 NZ LYS A 4 4.938 6.535 0.664 1.00 52.42 N ATOM 0 H LYS A 4 -0.655 2.660 -1.288 1.00 22.13 H new ATOM 0 HA LYS A 4 -1.214 5.449 -1.208 1.00 52.24 H new ATOM 0 HB2 LYS A 4 0.442 4.144 0.206 1.00 25.41 H new ATOM 0 HB3 LYS A 4 1.468 4.014 -1.209 1.00 25.41 H new ATOM 0 HG2 LYS A 4 1.620 6.488 -1.329 1.00 1.33 H new ATOM 0 HG3 LYS A 4 0.587 6.623 0.080 1.00 1.33 H new ATOM 0 HD2 LYS A 4 2.456 6.538 1.341 1.00 55.21 H new ATOM 0 HD3 LYS A 4 2.580 4.843 0.913 1.00 55.21 H new ATOM 0 HE2 LYS A 4 4.133 5.249 -0.815 1.00 13.14 H new ATOM 0 HE3 LYS A 4 3.664 6.930 -0.982 1.00 13.14 H new ATOM 0 HZ1 LYS A 4 5.800 6.721 0.112 1.00 52.42 H new ATOM 0 HZ2 LYS A 4 4.665 7.396 1.180 1.00 52.42 H new ATOM 0 HZ3 LYS A 4 5.120 5.768 1.342 1.00 52.42 H new ATOM 64 N ASN A 5 0.093 4.237 -3.923 1.00 51.35 N ATOM 65 CA ASN A 5 0.485 4.552 -5.293 1.00 31.34 C ATOM 66 C ASN A 5 -0.468 5.570 -5.911 1.00 0.31 C ATOM 67 O ASN A 5 -0.042 6.614 -6.406 1.00 12.11 O ATOM 68 CB ASN A 5 0.511 3.280 -6.143 1.00 22.25 C ATOM 69 CG ASN A 5 1.899 2.961 -6.663 1.00 24.21 C ATOM 70 OD1 ASN A 5 2.684 2.286 -5.996 1.00 63.25 O ATOM 71 ND2 ASN A 5 2.209 3.446 -7.860 1.00 14.45 N ATOM 0 H ASN A 5 -0.008 3.240 -3.732 1.00 51.35 H new ATOM 0 HA ASN A 5 1.485 4.985 -5.268 1.00 31.34 H new ATOM 0 HB2 ASN A 5 0.147 2.442 -5.549 1.00 22.25 H new ATOM 0 HB3 ASN A 5 -0.172 3.395 -6.985 1.00 22.25 H new ATOM 0 HD21 ASN A 5 3.129 3.264 -8.261 1.00 14.45 H new ATOM 0 HD22 ASN A 5 1.527 4.001 -8.378 1.00 14.45 H new ATOM 78 N PHE A 6 -1.760 5.260 -5.878 1.00 63.10 N ATOM 79 CA PHE A 6 -2.774 6.148 -6.435 1.00 63.53 C ATOM 80 C PHE A 6 -2.635 7.557 -5.866 1.00 61.45 C ATOM 81 O PHE A 6 -2.595 8.536 -6.611 1.00 2.54 O ATOM 82 CB PHE A 6 -4.174 5.603 -6.144 1.00 42.51 C ATOM 83 CG PHE A 6 -5.276 6.552 -6.521 1.00 2.15 C ATOM 84 CD1 PHE A 6 -5.266 7.195 -7.748 1.00 25.30 C ATOM 85 CD2 PHE A 6 -6.322 6.802 -5.647 1.00 23.34 C ATOM 86 CE1 PHE A 6 -6.278 8.068 -8.098 1.00 13.03 C ATOM 87 CE2 PHE A 6 -7.337 7.673 -5.991 1.00 12.50 C ATOM 88 CZ PHE A 6 -7.315 8.308 -7.217 1.00 41.45 C ATOM 0 H PHE A 6 -2.129 4.401 -5.471 1.00 63.10 H new ATOM 0 HA PHE A 6 -2.627 6.196 -7.514 1.00 63.53 H new ATOM 0 HB2 PHE A 6 -4.311 4.667 -6.685 1.00 42.51 H new ATOM 0 HB3 PHE A 6 -4.252 5.372 -5.082 1.00 42.51 H new ATOM 0 HD1 PHE A 6 -4.457 7.012 -8.440 1.00 25.30 H new ATOM 0 HD2 PHE A 6 -6.344 6.310 -4.686 1.00 23.34 H new ATOM 0 HE1 PHE A 6 -6.259 8.562 -9.058 1.00 13.03 H new ATOM 0 HE2 PHE A 6 -8.148 7.857 -5.302 1.00 12.50 H new ATOM 0 HZ PHE A 6 -8.107 8.991 -7.487 1.00 41.45 H new ATOM 98 N TRP A 7 -2.563 7.649 -4.544 1.00 4.43 N ATOM 99 CA TRP A 7 -2.429 8.938 -3.874 1.00 50.33 C ATOM 100 C TRP A 7 -1.152 9.649 -4.310 1.00 73.55 C ATOM 101 O TRP A 7 -1.108 10.876 -4.384 1.00 53.50 O ATOM 102 CB TRP A 7 -2.430 8.750 -2.356 1.00 44.33 C ATOM 103 CG TRP A 7 -3.672 8.091 -1.840 1.00 34.50 C ATOM 104 CD1 TRP A 7 -3.742 6.984 -1.043 1.00 30.22 C ATOM 105 CD2 TRP A 7 -5.023 8.495 -2.087 1.00 13.31 C ATOM 106 NE1 TRP A 7 -5.055 6.676 -0.779 1.00 51.23 N ATOM 107 CE2 TRP A 7 -5.861 7.589 -1.408 1.00 24.25 C ATOM 108 CE3 TRP A 7 -5.607 9.536 -2.814 1.00 11.22 C ATOM 109 CZ2 TRP A 7 -7.249 7.693 -1.436 1.00 43.13 C ATOM 110 CZ3 TRP A 7 -6.985 9.638 -2.842 1.00 0.24 C ATOM 111 CH2 TRP A 7 -7.793 8.722 -2.156 1.00 33.21 C ATOM 0 H TRP A 7 -2.595 6.847 -3.914 1.00 4.43 H new ATOM 0 HA TRP A 7 -3.281 9.556 -4.157 1.00 50.33 H new ATOM 0 HB2 TRP A 7 -1.565 8.152 -2.071 1.00 44.33 H new ATOM 0 HB3 TRP A 7 -2.317 9.722 -1.877 1.00 44.33 H new ATOM 0 HD1 TRP A 7 -2.890 6.432 -0.674 1.00 30.22 H new ATOM 0 HE1 TRP A 7 -5.377 5.895 -0.208 1.00 51.23 H new ATOM 0 HE3 TRP A 7 -4.992 10.248 -3.345 1.00 11.22 H new ATOM 0 HZ2 TRP A 7 -7.874 6.987 -0.909 1.00 43.13 H new ATOM 0 HZ3 TRP A 7 -7.447 10.438 -3.402 1.00 0.24 H new ATOM 0 HH2 TRP A 7 -8.867 8.830 -2.196 1.00 33.21 H new ATOM 122 N SER A 8 -0.115 8.869 -4.599 1.00 33.41 N ATOM 123 CA SER A 8 1.164 9.424 -5.025 1.00 11.23 C ATOM 124 C SER A 8 1.012 10.202 -6.328 1.00 75.03 C ATOM 125 O SER A 8 1.583 11.280 -6.492 1.00 24.35 O ATOM 126 CB SER A 8 2.195 8.308 -5.201 1.00 3.10 C ATOM 127 OG SER A 8 2.241 7.863 -6.546 1.00 14.43 O ATOM 0 H SER A 8 -0.136 7.851 -4.546 1.00 33.41 H new ATOM 0 HA SER A 8 1.510 10.110 -4.251 1.00 11.23 H new ATOM 0 HB2 SER A 8 3.179 8.667 -4.900 1.00 3.10 H new ATOM 0 HB3 SER A 8 1.946 7.473 -4.547 1.00 3.10 H new ATOM 0 HG SER A 8 1.365 7.505 -6.802 1.00 14.43 H new ATOM 133 N SER A 9 0.236 9.647 -7.254 1.00 71.21 N ATOM 134 CA SER A 9 0.010 10.285 -8.546 1.00 3.25 C ATOM 135 C SER A 9 -0.752 11.596 -8.378 1.00 33.13 C ATOM 136 O SER A 9 -0.318 12.646 -8.853 1.00 4.04 O ATOM 137 CB SER A 9 -0.763 9.347 -9.474 1.00 13.02 C ATOM 138 OG SER A 9 0.114 8.471 -10.160 1.00 31.32 O ATOM 0 H SER A 9 -0.247 8.757 -7.133 1.00 71.21 H new ATOM 0 HA SER A 9 0.981 10.504 -8.990 1.00 3.25 H new ATOM 0 HB2 SER A 9 -1.481 8.767 -8.894 1.00 13.02 H new ATOM 0 HB3 SER A 9 -1.334 9.933 -10.194 1.00 13.02 H new ATOM 0 HG SER A 9 -0.405 7.881 -10.745 1.00 31.32 H new ATOM 144 N LEU A 10 -1.892 11.527 -7.699 1.00 72.22 N ATOM 145 CA LEU A 10 -2.717 12.707 -7.467 1.00 54.34 C ATOM 146 C LEU A 10 -1.898 13.830 -6.839 1.00 61.20 C ATOM 147 O LEU A 10 -2.022 14.993 -7.223 1.00 73.34 O ATOM 148 CB LEU A 10 -3.901 12.357 -6.564 1.00 0.12 C ATOM 149 CG LEU A 10 -4.741 11.154 -6.994 1.00 24.43 C ATOM 150 CD1 LEU A 10 -5.867 10.907 -6.002 1.00 23.21 C ATOM 151 CD2 LEU A 10 -5.298 11.365 -8.394 1.00 65.21 C ATOM 0 H LEU A 10 -2.266 10.666 -7.300 1.00 72.22 H new ATOM 0 HA LEU A 10 -3.093 13.052 -8.430 1.00 54.34 H new ATOM 0 HB2 LEU A 10 -3.523 12.170 -5.559 1.00 0.12 H new ATOM 0 HB3 LEU A 10 -4.554 13.227 -6.502 1.00 0.12 H new ATOM 0 HG LEU A 10 -4.098 10.274 -7.009 1.00 24.43 H new ATOM 0 HD11 LEU A 10 -6.454 10.047 -6.325 1.00 23.21 H new ATOM 0 HD12 LEU A 10 -5.446 10.710 -5.016 1.00 23.21 H new ATOM 0 HD13 LEU A 10 -6.509 11.787 -5.954 1.00 23.21 H new ATOM 0 HD21 LEU A 10 -5.893 10.499 -8.683 1.00 65.21 H new ATOM 0 HD22 LEU A 10 -5.925 12.256 -8.406 1.00 65.21 H new ATOM 0 HD23 LEU A 10 -4.475 11.491 -9.098 1.00 65.21 H new ATOM 163 N ARG A 11 -1.059 13.473 -5.872 1.00 63.13 N ATOM 164 CA ARG A 11 -0.218 14.450 -5.191 1.00 64.14 C ATOM 165 C ARG A 11 0.568 15.286 -6.197 1.00 61.04 C ATOM 166 O ARG A 11 0.518 16.516 -6.173 1.00 75.12 O ATOM 167 CB ARG A 11 0.746 13.746 -4.234 1.00 51.11 C ATOM 168 CG ARG A 11 0.143 13.451 -2.870 1.00 53.25 C ATOM 169 CD ARG A 11 0.887 12.330 -2.163 1.00 3.03 C ATOM 170 NE ARG A 11 1.540 12.793 -0.941 1.00 63.40 N ATOM 171 CZ ARG A 11 2.458 12.089 -0.287 1.00 11.43 C ATOM 172 NH1 ARG A 11 2.829 10.898 -0.735 1.00 0.11 N ATOM 173 NH2 ARG A 11 3.007 12.578 0.818 1.00 32.02 N ATOM 0 H ARG A 11 -0.944 12.515 -5.543 1.00 63.13 H new ATOM 0 HA ARG A 11 -0.866 15.114 -4.620 1.00 64.14 H new ATOM 0 HB2 ARG A 11 1.075 12.811 -4.686 1.00 51.11 H new ATOM 0 HB3 ARG A 11 1.633 14.366 -4.103 1.00 51.11 H new ATOM 0 HG2 ARG A 11 0.171 14.351 -2.256 1.00 53.25 H new ATOM 0 HG3 ARG A 11 -0.906 13.177 -2.986 1.00 53.25 H new ATOM 0 HD2 ARG A 11 0.189 11.529 -1.920 1.00 3.03 H new ATOM 0 HD3 ARG A 11 1.634 11.909 -2.836 1.00 3.03 H new ATOM 0 HE ARG A 11 1.277 13.706 -0.570 1.00 63.40 H new ATOM 0 HH11 ARG A 11 2.410 10.519 -1.584 1.00 0.11 H new ATOM 0 HH12 ARG A 11 3.534 10.360 -0.231 1.00 0.11 H new ATOM 0 HH21 ARG A 11 2.724 13.494 1.165 1.00 32.02 H new ATOM 0 HH22 ARG A 11 3.712 12.037 1.320 1.00 32.02 H new ATOM 187 N LYS A 12 1.295 14.610 -7.081 1.00 54.11 N ATOM 188 CA LYS A 12 2.091 15.289 -8.097 1.00 30.25 C ATOM 189 C LYS A 12 1.216 16.193 -8.960 1.00 24.43 C ATOM 190 O LYS A 12 1.684 17.195 -9.498 1.00 10.34 O ATOM 191 CB LYS A 12 2.811 14.265 -8.978 1.00 11.43 C ATOM 192 CG LYS A 12 4.260 14.036 -8.584 1.00 50.52 C ATOM 193 CD LYS A 12 4.379 13.562 -7.145 1.00 51.45 C ATOM 194 CE LYS A 12 4.742 14.706 -6.210 1.00 72.51 C ATOM 195 NZ LYS A 12 5.959 14.401 -5.408 1.00 70.20 N ATOM 0 H LYS A 12 1.349 13.592 -7.114 1.00 54.11 H new ATOM 0 HA LYS A 12 2.831 15.907 -7.590 1.00 30.25 H new ATOM 0 HB2 LYS A 12 2.276 13.317 -8.930 1.00 11.43 H new ATOM 0 HB3 LYS A 12 2.774 14.600 -10.015 1.00 11.43 H new ATOM 0 HG2 LYS A 12 4.706 13.297 -9.249 1.00 50.52 H new ATOM 0 HG3 LYS A 12 4.823 14.961 -8.711 1.00 50.52 H new ATOM 0 HD2 LYS A 12 3.436 13.117 -6.828 1.00 51.45 H new ATOM 0 HD3 LYS A 12 5.138 12.782 -7.079 1.00 51.45 H new ATOM 0 HE2 LYS A 12 4.908 15.612 -6.792 1.00 72.51 H new ATOM 0 HE3 LYS A 12 3.906 14.907 -5.540 1.00 72.51 H new ATOM 0 HZ1 LYS A 12 6.174 15.205 -4.784 1.00 70.20 H new ATOM 0 HZ2 LYS A 12 5.792 13.551 -4.833 1.00 70.20 H new ATOM 0 HZ3 LYS A 12 6.763 14.234 -6.047 1.00 70.20 H new ATOM 209 N GLY A 13 -0.057 15.831 -9.086 1.00 61.14 N ATOM 210 CA GLY A 13 -0.977 16.621 -9.884 1.00 65.22 C ATOM 211 C GLY A 13 -1.358 17.923 -9.209 1.00 41.55 C ATOM 212 O GLY A 13 -1.225 18.997 -9.797 1.00 12.42 O ATOM 0 H GLY A 13 -0.468 15.005 -8.650 1.00 61.14 H new ATOM 0 HA2 GLY A 13 -0.522 16.836 -10.851 1.00 65.22 H new ATOM 0 HA3 GLY A 13 -1.878 16.039 -10.078 1.00 65.22 H new ATOM 216 N PHE A 14 -1.835 17.830 -7.973 1.00 22.14 N ATOM 217 CA PHE A 14 -2.239 19.010 -7.218 1.00 15.30 C ATOM 218 C PHE A 14 -1.040 19.906 -6.924 1.00 65.13 C ATOM 219 O PHE A 14 -1.182 21.117 -6.752 1.00 71.31 O ATOM 220 CB PHE A 14 -2.915 18.598 -5.908 1.00 62.34 C ATOM 221 CG PHE A 14 -3.539 19.746 -5.168 1.00 61.11 C ATOM 222 CD1 PHE A 14 -2.768 20.572 -4.367 1.00 4.11 C ATOM 223 CD2 PHE A 14 -4.897 19.999 -5.273 1.00 73.41 C ATOM 224 CE1 PHE A 14 -3.339 21.630 -3.685 1.00 23.25 C ATOM 225 CE2 PHE A 14 -5.474 21.055 -4.594 1.00 22.15 C ATOM 226 CZ PHE A 14 -4.694 21.871 -3.797 1.00 61.23 C ATOM 0 H PHE A 14 -1.951 16.949 -7.472 1.00 22.14 H new ATOM 0 HA PHE A 14 -2.949 19.571 -7.825 1.00 15.30 H new ATOM 0 HB2 PHE A 14 -3.683 17.855 -6.123 1.00 62.34 H new ATOM 0 HB3 PHE A 14 -2.178 18.118 -5.264 1.00 62.34 H new ATOM 0 HD1 PHE A 14 -1.708 20.387 -4.274 1.00 4.11 H new ATOM 0 HD2 PHE A 14 -5.512 19.363 -5.893 1.00 73.41 H new ATOM 0 HE1 PHE A 14 -2.726 22.268 -3.065 1.00 23.25 H new ATOM 0 HE2 PHE A 14 -6.534 21.242 -4.686 1.00 22.15 H new ATOM 0 HZ PHE A 14 -5.143 22.695 -3.263 1.00 61.23 H new ATOM 236 N TYR A 15 0.142 19.302 -6.868 1.00 61.32 N ATOM 237 CA TYR A 15 1.367 20.043 -6.592 1.00 61.24 C ATOM 238 C TYR A 15 1.575 21.153 -7.618 1.00 14.32 C ATOM 239 O TYR A 15 2.147 22.199 -7.310 1.00 15.12 O ATOM 240 CB TYR A 15 2.571 19.099 -6.596 1.00 32.03 C ATOM 241 CG TYR A 15 3.620 19.452 -5.566 1.00 0.12 C ATOM 242 CD1 TYR A 15 4.318 20.651 -5.639 1.00 64.14 C ATOM 243 CD2 TYR A 15 3.912 18.587 -4.518 1.00 42.04 C ATOM 244 CE1 TYR A 15 5.278 20.977 -4.701 1.00 43.01 C ATOM 245 CE2 TYR A 15 4.869 18.906 -3.575 1.00 25.43 C ATOM 246 CZ TYR A 15 5.550 20.101 -3.671 1.00 1.44 C ATOM 247 OH TYR A 15 6.505 20.423 -2.733 1.00 54.31 O ATOM 0 H TYR A 15 0.278 18.301 -7.010 1.00 61.32 H new ATOM 0 HA TYR A 15 1.272 20.497 -5.606 1.00 61.24 H new ATOM 0 HB2 TYR A 15 2.225 18.081 -6.416 1.00 32.03 H new ATOM 0 HB3 TYR A 15 3.027 19.110 -7.586 1.00 32.03 H new ATOM 0 HD1 TYR A 15 4.106 21.340 -6.443 1.00 64.14 H new ATOM 0 HD2 TYR A 15 3.381 17.650 -4.440 1.00 42.04 H new ATOM 0 HE1 TYR A 15 5.813 21.913 -4.774 1.00 43.01 H new ATOM 0 HE2 TYR A 15 5.083 18.223 -2.766 1.00 25.43 H new ATOM 0 HH TYR A 15 6.574 19.700 -2.075 1.00 54.31 H new ATOM 257 N ASP A 16 1.105 20.918 -8.838 1.00 20.11 N ATOM 258 CA ASP A 16 1.237 21.898 -9.910 1.00 75.40 C ATOM 259 C ASP A 16 -0.100 22.577 -10.192 1.00 41.02 C ATOM 260 O ASP A 16 -0.427 22.874 -11.340 1.00 63.15 O ATOM 261 CB ASP A 16 1.760 21.227 -11.181 1.00 44.30 C ATOM 262 CG ASP A 16 2.794 22.074 -11.898 1.00 72.41 C ATOM 263 OD1 ASP A 16 3.799 22.449 -11.260 1.00 21.12 O ATOM 264 OD2 ASP A 16 2.597 22.361 -13.097 1.00 52.45 O ATOM 0 H ASP A 16 0.629 20.058 -9.109 1.00 20.11 H new ATOM 0 HA ASP A 16 1.950 22.658 -9.590 1.00 75.40 H new ATOM 0 HB2 ASP A 16 2.198 20.262 -10.925 1.00 44.30 H new ATOM 0 HB3 ASP A 16 0.926 21.030 -11.854 1.00 44.30 H new ATOM 269 N GLY A 17 -0.870 22.820 -9.135 1.00 63.55 N ATOM 270 CA GLY A 17 -2.162 23.461 -9.291 1.00 33.21 C ATOM 271 C GLY A 17 -2.347 24.629 -8.343 1.00 53.44 C ATOM 272 O GLY A 17 -2.656 25.741 -8.772 1.00 70.31 O ATOM 0 H GLY A 17 -0.622 22.584 -8.174 1.00 63.55 H new ATOM 0 HA2 GLY A 17 -2.270 23.810 -10.318 1.00 33.21 H new ATOM 0 HA3 GLY A 17 -2.951 22.729 -9.119 1.00 33.21 H new ATOM 276 N GLU A 18 -2.160 24.378 -7.052 1.00 22.54 N ATOM 277 CA GLU A 18 -2.311 25.418 -6.041 1.00 41.13 C ATOM 278 C GLU A 18 -0.994 26.156 -5.819 1.00 24.42 C ATOM 279 O GLU A 18 -0.930 27.380 -5.925 1.00 60.02 O ATOM 280 CB GLU A 18 -2.798 24.813 -4.723 1.00 54.21 C ATOM 281 CG GLU A 18 -3.620 25.774 -3.880 1.00 22.34 C ATOM 282 CD GLU A 18 -3.485 25.506 -2.393 1.00 50.41 C ATOM 283 OE1 GLU A 18 -3.200 24.349 -2.021 1.00 43.13 O ATOM 284 OE2 GLU A 18 -3.665 26.456 -1.602 1.00 21.44 O ATOM 0 H GLU A 18 -1.904 23.463 -6.681 1.00 22.54 H new ATOM 0 HA GLU A 18 -3.052 26.132 -6.400 1.00 41.13 H new ATOM 0 HB2 GLU A 18 -3.397 23.928 -4.938 1.00 54.21 H new ATOM 0 HB3 GLU A 18 -1.936 24.481 -4.144 1.00 54.21 H new ATOM 0 HG2 GLU A 18 -3.307 26.796 -4.091 1.00 22.34 H new ATOM 0 HG3 GLU A 18 -4.669 25.697 -4.166 1.00 22.34 H new ATOM 291 N ALA A 19 0.055 25.401 -5.509 1.00 23.23 N ATOM 292 CA ALA A 19 1.371 25.981 -5.272 1.00 42.44 C ATOM 293 C ALA A 19 1.894 26.683 -6.521 1.00 53.52 C ATOM 294 O ALA A 19 2.722 27.589 -6.435 1.00 55.54 O ATOM 295 CB ALA A 19 2.349 24.907 -4.821 1.00 31.33 C ATOM 0 H ALA A 19 0.019 24.386 -5.416 1.00 23.23 H new ATOM 0 HA ALA A 19 1.275 26.725 -4.481 1.00 42.44 H new ATOM 0 HB1 ALA A 19 3.327 25.355 -4.648 1.00 31.33 H new ATOM 0 HB2 ALA A 19 1.990 24.452 -3.898 1.00 31.33 H new ATOM 0 HB3 ALA A 19 2.432 24.143 -5.594 1.00 31.33 H new