USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 157 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 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.262 K(o=-0.26,f=-2.7!) USER MOD Single : A 5 SER OG : rot 90:sc= 1.33 USER MOD Single : A 7 MET CE :methyl -144:sc= -0.721 (180deg=-2.54!) 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 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -49:sc= -0.629 USER MOD Single : A 15 SER OG : rot 93:sc= -0.527! USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.0361 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 10.866 -1.481 17.412 1.00 1.00 N ATOM 2 CA ASP A 1 9.735 -1.501 16.439 1.00 1.00 C ATOM 3 C ASP A 1 9.246 -2.934 16.220 1.00 1.00 C ATOM 4 O ASP A 1 8.068 -3.217 16.304 1.00 1.00 O ATOM 5 CB ASP A 1 10.318 -0.928 15.145 1.00 1.00 C ATOM 6 CG ASP A 1 9.198 -0.295 14.315 1.00 1.00 C ATOM 7 OD1 ASP A 1 8.246 -0.995 14.011 1.00 1.00 O ATOM 8 OD2 ASP A 1 9.315 0.877 13.997 1.00 1.00 O ATOM 0 H1 ASP A 1 11.187 -0.502 17.551 1.00 1.00 H new ATOM 0 H2 ASP A 1 10.549 -1.873 18.321 1.00 1.00 H new ATOM 0 H3 ASP A 1 11.651 -2.054 17.043 1.00 1.00 H new ATOM 0 HA ASP A 1 8.878 -0.927 16.791 1.00 1.00 H new ATOM 0 HB2 ASP A 1 11.079 -0.183 15.376 1.00 1.00 H new ATOM 0 HB3 ASP A 1 10.807 -1.717 14.573 1.00 1.00 H new ATOM 14 N PHE A 2 10.140 -3.842 15.935 1.00 1.00 N ATOM 15 CA PHE A 2 9.719 -5.255 15.708 1.00 1.00 C ATOM 16 C PHE A 2 8.872 -5.750 16.879 1.00 1.00 C ATOM 17 O PHE A 2 7.858 -6.394 16.694 1.00 1.00 O ATOM 18 CB PHE A 2 11.023 -6.047 15.610 1.00 1.00 C ATOM 19 CG PHE A 2 10.713 -7.523 15.520 1.00 1.00 C ATOM 20 CD1 PHE A 2 9.662 -7.972 14.712 1.00 1.00 C ATOM 21 CD2 PHE A 2 11.482 -8.443 16.245 1.00 1.00 C ATOM 22 CE1 PHE A 2 9.378 -9.341 14.630 1.00 1.00 C ATOM 23 CE2 PHE A 2 11.198 -9.812 16.161 1.00 1.00 C ATOM 24 CZ PHE A 2 10.146 -10.261 15.354 1.00 1.00 C ATOM 0 H PHE A 2 11.141 -3.667 15.850 1.00 1.00 H new ATOM 0 HA PHE A 2 9.110 -5.365 14.811 1.00 1.00 H new ATOM 0 HB2 PHE A 2 11.588 -5.730 14.734 1.00 1.00 H new ATOM 0 HB3 PHE A 2 11.647 -5.849 16.481 1.00 1.00 H new ATOM 0 HD1 PHE A 2 9.070 -7.263 14.152 1.00 1.00 H new ATOM 0 HD2 PHE A 2 12.293 -8.097 16.868 1.00 1.00 H new ATOM 0 HE1 PHE A 2 8.566 -9.687 14.008 1.00 1.00 H new ATOM 0 HE2 PHE A 2 11.791 -10.521 16.719 1.00 1.00 H new ATOM 0 HZ PHE A 2 9.927 -11.317 15.290 1.00 1.00 H new ATOM 34 N LEU A 3 9.269 -5.450 18.083 1.00 1.00 N ATOM 35 CA LEU A 3 8.468 -5.900 19.254 1.00 1.00 C ATOM 36 C LEU A 3 7.148 -5.134 19.291 1.00 1.00 C ATOM 37 O LEU A 3 6.156 -5.605 19.810 1.00 1.00 O ATOM 38 CB LEU A 3 9.324 -5.577 20.472 1.00 1.00 C ATOM 39 CG LEU A 3 9.842 -6.884 21.065 1.00 1.00 C ATOM 40 CD1 LEU A 3 11.293 -7.102 20.633 1.00 1.00 C ATOM 41 CD2 LEU A 3 9.762 -6.814 22.588 1.00 1.00 C ATOM 0 H LEU A 3 10.109 -4.916 18.306 1.00 1.00 H new ATOM 0 HA LEU A 3 8.222 -6.961 19.215 1.00 1.00 H new ATOM 0 HB2 LEU A 3 10.157 -4.934 20.189 1.00 1.00 H new ATOM 0 HB3 LEU A 3 8.738 -5.032 21.212 1.00 1.00 H new ATOM 0 HG LEU A 3 9.233 -7.715 20.708 1.00 1.00 H new ATOM 0 HD11 LEU A 3 11.662 -8.036 21.057 1.00 1.00 H new ATOM 0 HD12 LEU A 3 11.345 -7.151 19.545 1.00 1.00 H new ATOM 0 HD13 LEU A 3 11.907 -6.274 20.988 1.00 1.00 H new ATOM 0 HD21 LEU A 3 10.131 -7.746 23.015 1.00 1.00 H new ATOM 0 HD22 LEU A 3 10.371 -5.984 22.947 1.00 1.00 H new ATOM 0 HD23 LEU A 3 8.726 -6.661 22.891 1.00 1.00 H new ATOM 53 N ASN A 4 7.129 -3.959 18.725 1.00 1.00 N ATOM 54 CA ASN A 4 5.874 -3.162 18.706 1.00 1.00 C ATOM 55 C ASN A 4 4.864 -3.832 17.773 1.00 1.00 C ATOM 56 O ASN A 4 3.675 -3.834 18.024 1.00 1.00 O ATOM 57 CB ASN A 4 6.281 -1.792 18.163 1.00 1.00 C ATOM 58 CG ASN A 4 5.434 -0.706 18.826 1.00 1.00 C ATOM 59 OD1 ASN A 4 4.922 -0.896 19.913 1.00 1.00 O ATOM 60 ND2 ASN A 4 5.263 0.433 18.215 1.00 1.00 N ATOM 0 H ASN A 4 7.930 -3.517 18.275 1.00 1.00 H new ATOM 0 HA ASN A 4 5.410 -3.082 19.689 1.00 1.00 H new ATOM 0 HB2 ASN A 4 7.338 -1.612 18.357 1.00 1.00 H new ATOM 0 HB3 ASN A 4 6.146 -1.763 17.082 1.00 1.00 H new ATOM 0 HD21 ASN A 4 4.700 1.165 18.648 1.00 1.00 H new ATOM 0 HD22 ASN A 4 5.692 0.592 17.304 1.00 1.00 H new ATOM 67 N SER A 5 5.333 -4.413 16.699 1.00 1.00 N ATOM 68 CA SER A 5 4.403 -5.091 15.755 1.00 1.00 C ATOM 69 C SER A 5 3.797 -6.327 16.423 1.00 1.00 C ATOM 70 O SER A 5 2.596 -6.500 16.454 1.00 1.00 O ATOM 71 CB SER A 5 5.265 -5.495 14.557 1.00 1.00 C ATOM 72 OG SER A 5 6.623 -5.160 14.811 1.00 1.00 O ATOM 0 H SER A 5 6.318 -4.446 16.437 1.00 1.00 H new ATOM 0 HA SER A 5 3.576 -4.448 15.454 1.00 1.00 H new ATOM 0 HB2 SER A 5 5.172 -6.566 14.374 1.00 1.00 H new ATOM 0 HB3 SER A 5 4.917 -4.987 13.658 1.00 1.00 H new ATOM 0 HG SER A 5 7.070 -5.915 15.248 1.00 1.00 H new ATOM 78 N ALA A 6 4.618 -7.184 16.968 1.00 1.00 N ATOM 79 CA ALA A 6 4.075 -8.398 17.641 1.00 1.00 C ATOM 80 C ALA A 6 3.101 -7.976 18.744 1.00 1.00 C ATOM 81 O ALA A 6 2.213 -8.714 19.121 1.00 1.00 O ATOM 82 CB ALA A 6 5.294 -9.106 18.234 1.00 1.00 C ATOM 0 H ALA A 6 5.634 -7.097 16.976 1.00 1.00 H new ATOM 0 HA ALA A 6 3.529 -9.050 16.959 1.00 1.00 H new ATOM 0 HB1 ALA A 6 4.974 -10.013 18.748 1.00 1.00 H new ATOM 0 HB2 ALA A 6 5.987 -9.367 17.435 1.00 1.00 H new ATOM 0 HB3 ALA A 6 5.791 -8.443 18.943 1.00 1.00 H new ATOM 88 N MET A 7 3.264 -6.786 19.259 1.00 1.00 N ATOM 89 CA MET A 7 2.354 -6.301 20.331 1.00 1.00 C ATOM 90 C MET A 7 1.099 -5.681 19.716 1.00 1.00 C ATOM 91 O MET A 7 -0.003 -5.898 20.178 1.00 1.00 O ATOM 92 CB MET A 7 3.159 -5.240 21.080 1.00 1.00 C ATOM 93 CG MET A 7 3.036 -5.471 22.587 1.00 1.00 C ATOM 94 SD MET A 7 1.306 -5.304 23.087 1.00 1.00 S ATOM 95 CE MET A 7 1.060 -3.619 22.478 1.00 1.00 C ATOM 0 H MET A 7 3.992 -6.128 18.980 1.00 1.00 H new ATOM 0 HA MET A 7 2.024 -7.105 20.989 1.00 1.00 H new ATOM 0 HB2 MET A 7 4.206 -5.284 20.779 1.00 1.00 H new ATOM 0 HB3 MET A 7 2.795 -4.245 20.824 1.00 1.00 H new ATOM 0 HG2 MET A 7 3.405 -6.464 22.844 1.00 1.00 H new ATOM 0 HG3 MET A 7 3.652 -4.752 23.127 1.00 1.00 H new ATOM 0 HE1 MET A 7 0.399 -3.080 23.157 1.00 1.00 H new ATOM 0 HE2 MET A 7 2.021 -3.107 22.425 1.00 1.00 H new ATOM 0 HE3 MET A 7 0.611 -3.653 21.485 1.00 1.00 H new ATOM 105 N SER A 8 1.258 -4.909 18.675 1.00 1.00 N ATOM 106 CA SER A 8 0.070 -4.276 18.033 1.00 1.00 C ATOM 107 C SER A 8 -0.919 -5.356 17.586 1.00 1.00 C ATOM 108 O SER A 8 -2.109 -5.251 17.808 1.00 1.00 O ATOM 109 CB SER A 8 0.625 -3.516 16.829 1.00 1.00 C ATOM 110 OG SER A 8 -0.453 -2.961 16.086 1.00 1.00 O ATOM 0 H SER A 8 2.155 -4.690 18.243 1.00 1.00 H new ATOM 0 HA SER A 8 -0.468 -3.614 18.712 1.00 1.00 H new ATOM 0 HB2 SER A 8 1.297 -2.725 17.162 1.00 1.00 H new ATOM 0 HB3 SER A 8 1.209 -4.187 16.199 1.00 1.00 H new ATOM 0 HG SER A 8 -0.100 -2.471 15.314 1.00 1.00 H new ATOM 116 N SER A 9 -0.435 -6.397 16.965 1.00 1.00 N ATOM 117 CA SER A 9 -1.348 -7.484 16.512 1.00 1.00 C ATOM 118 C SER A 9 -1.944 -8.206 17.724 1.00 1.00 C ATOM 119 O SER A 9 -3.003 -8.797 17.649 1.00 1.00 O ATOM 120 CB SER A 9 -0.463 -8.435 15.706 1.00 1.00 C ATOM 121 OG SER A 9 -1.173 -9.641 15.458 1.00 1.00 O ATOM 0 H SER A 9 0.552 -6.541 16.752 1.00 1.00 H new ATOM 0 HA SER A 9 -2.182 -7.106 15.921 1.00 1.00 H new ATOM 0 HB2 SER A 9 -0.173 -7.970 14.764 1.00 1.00 H new ATOM 0 HB3 SER A 9 0.456 -8.646 16.253 1.00 1.00 H new ATOM 0 HG SER A 9 -0.609 -10.252 14.940 1.00 1.00 H new ATOM 127 N LEU A 10 -1.267 -8.166 18.840 1.00 1.00 N ATOM 128 CA LEU A 10 -1.787 -8.850 20.054 1.00 1.00 C ATOM 129 C LEU A 10 -2.768 -7.946 20.805 1.00 1.00 C ATOM 130 O LEU A 10 -3.799 -8.390 21.268 1.00 1.00 O ATOM 131 CB LEU A 10 -0.546 -9.121 20.909 1.00 1.00 C ATOM 132 CG LEU A 10 0.052 -10.492 20.562 1.00 1.00 C ATOM 133 CD1 LEU A 10 -0.681 -11.582 21.346 1.00 1.00 C ATOM 134 CD2 LEU A 10 -0.084 -10.767 19.060 1.00 1.00 C ATOM 0 H LEU A 10 -0.374 -7.687 18.961 1.00 1.00 H new ATOM 0 HA LEU A 10 -2.330 -9.763 19.811 1.00 1.00 H new ATOM 0 HB2 LEU A 10 0.196 -8.340 20.742 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -0.810 -9.089 21.966 1.00 1.00 H new ATOM 0 HG LEU A 10 1.109 -10.493 20.828 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -0.257 -12.555 21.100 1.00 1.00 H new ATOM 0 HD12 LEU A 10 -0.571 -11.398 22.415 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -1.739 -11.570 21.083 1.00 1.00 H new ATOM 0 HD21 LEU A 10 0.344 -11.742 18.828 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -1.138 -10.758 18.782 1.00 1.00 H new ATOM 0 HD23 LEU A 10 0.445 -9.996 18.500 1.00 1.00 H new ATOM 146 N TYR A 11 -2.458 -6.685 20.935 1.00 1.00 N ATOM 147 CA TYR A 11 -3.378 -5.768 21.661 1.00 1.00 C ATOM 148 C TYR A 11 -4.243 -4.985 20.673 1.00 1.00 C ATOM 149 O TYR A 11 -5.410 -4.739 20.910 1.00 1.00 O ATOM 150 CB TYR A 11 -2.466 -4.825 22.443 1.00 1.00 C ATOM 151 CG TYR A 11 -2.805 -4.906 23.912 1.00 1.00 C ATOM 152 CD1 TYR A 11 -2.792 -6.144 24.564 1.00 1.00 C ATOM 153 CD2 TYR A 11 -3.135 -3.744 24.620 1.00 1.00 C ATOM 154 CE1 TYR A 11 -3.109 -6.222 25.926 1.00 1.00 C ATOM 155 CE2 TYR A 11 -3.451 -3.821 25.981 1.00 1.00 C ATOM 156 CZ TYR A 11 -3.438 -5.059 26.635 1.00 1.00 C ATOM 157 OH TYR A 11 -3.751 -5.137 27.978 1.00 1.00 O ATOM 0 H TYR A 11 -1.609 -6.252 20.570 1.00 1.00 H new ATOM 0 HA TYR A 11 -4.062 -6.308 22.316 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -1.422 -5.095 22.284 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -2.589 -3.803 22.086 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -2.537 -7.040 24.017 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -3.146 -2.789 24.116 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -3.100 -7.178 26.429 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -3.705 -2.925 26.527 1.00 1.00 H new ATOM 0 HH TYR A 11 -3.954 -4.241 28.319 1.00 1.00 H new ATOM 167 N SER A 12 -3.679 -4.590 19.568 1.00 1.00 N ATOM 168 CA SER A 12 -4.467 -3.824 18.563 1.00 1.00 C ATOM 169 C SER A 12 -5.230 -4.784 17.647 1.00 1.00 C ATOM 170 O SER A 12 -5.959 -4.370 16.767 1.00 1.00 O ATOM 171 CB SER A 12 -3.430 -3.033 17.766 1.00 1.00 C ATOM 172 OG SER A 12 -3.968 -1.762 17.424 1.00 1.00 O ATOM 0 H SER A 12 -2.706 -4.764 19.316 1.00 1.00 H new ATOM 0 HA SER A 12 -5.207 -3.173 19.028 1.00 1.00 H new ATOM 0 HB2 SER A 12 -2.520 -2.909 18.354 1.00 1.00 H new ATOM 0 HB3 SER A 12 -3.155 -3.579 16.864 1.00 1.00 H new ATOM 0 HG SER A 12 -4.862 -1.878 17.039 1.00 1.00 H new ATOM 178 N GLY A 13 -5.065 -6.065 17.844 1.00 1.00 N ATOM 179 CA GLY A 13 -5.776 -7.051 16.985 1.00 1.00 C ATOM 180 C GLY A 13 -7.130 -7.403 17.607 1.00 1.00 C ATOM 181 O GLY A 13 -8.107 -7.595 16.914 1.00 1.00 O ATOM 0 H GLY A 13 -4.467 -6.470 18.564 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -5.921 -6.639 15.986 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -5.172 -7.952 16.874 1.00 1.00 H new ATOM 185 N TRP A 14 -7.196 -7.497 18.908 1.00 1.00 N ATOM 186 CA TRP A 14 -8.489 -7.845 19.561 1.00 1.00 C ATOM 187 C TRP A 14 -9.337 -6.590 19.783 1.00 1.00 C ATOM 188 O TRP A 14 -10.551 -6.646 19.797 1.00 1.00 O ATOM 189 CB TRP A 14 -8.106 -8.497 20.891 1.00 1.00 C ATOM 190 CG TRP A 14 -7.758 -7.457 21.910 1.00 1.00 C ATOM 191 CD1 TRP A 14 -6.509 -7.199 22.358 1.00 1.00 C ATOM 192 CD2 TRP A 14 -8.644 -6.545 22.624 1.00 1.00 C ATOM 193 NE1 TRP A 14 -6.569 -6.189 23.300 1.00 1.00 N ATOM 194 CE2 TRP A 14 -7.864 -5.753 23.498 1.00 1.00 C ATOM 195 CE3 TRP A 14 -10.033 -6.329 22.597 1.00 1.00 C ATOM 196 CZ2 TRP A 14 -8.440 -4.782 24.318 1.00 1.00 C ATOM 197 CZ3 TRP A 14 -10.617 -5.352 23.421 1.00 1.00 C ATOM 198 CH2 TRP A 14 -9.822 -4.582 24.280 1.00 1.00 C ATOM 0 H TRP A 14 -6.413 -7.348 19.544 1.00 1.00 H new ATOM 0 HA TRP A 14 -9.091 -8.514 18.946 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -8.933 -9.107 21.254 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -7.258 -9.166 20.743 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -5.610 -7.701 22.033 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -5.757 -5.812 23.789 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -10.655 -6.918 21.939 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -7.822 -4.190 24.977 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -11.685 -5.194 23.392 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -10.277 -3.834 24.912 1.00 1.00 H new ATOM 209 N SER A 15 -8.711 -5.460 19.954 1.00 1.00 N ATOM 210 CA SER A 15 -9.486 -4.209 20.168 1.00 1.00 C ATOM 211 C SER A 15 -9.453 -3.346 18.909 1.00 1.00 C ATOM 212 O SER A 15 -10.354 -2.573 18.649 1.00 1.00 O ATOM 213 CB SER A 15 -8.779 -3.487 21.312 1.00 1.00 C ATOM 214 OG SER A 15 -9.745 -3.028 22.246 1.00 1.00 O ATOM 0 H SER A 15 -7.697 -5.349 19.955 1.00 1.00 H new ATOM 0 HA SER A 15 -10.532 -4.414 20.396 1.00 1.00 H new ATOM 0 HB2 SER A 15 -8.074 -4.159 21.801 1.00 1.00 H new ATOM 0 HB3 SER A 15 -8.202 -2.647 20.926 1.00 1.00 H new ATOM 0 HG SER A 15 -9.870 -3.703 22.946 1.00 1.00 H new ATOM 220 N SER A 16 -8.413 -3.459 18.133 1.00 1.00 N ATOM 221 CA SER A 16 -8.319 -2.629 16.902 1.00 1.00 C ATOM 222 C SER A 16 -8.648 -1.177 17.247 1.00 1.00 C ATOM 223 O SER A 16 -9.073 -0.408 16.409 1.00 1.00 O ATOM 224 CB SER A 16 -9.362 -3.208 15.949 1.00 1.00 C ATOM 225 OG SER A 16 -8.787 -3.351 14.656 1.00 1.00 O ATOM 0 H SER A 16 -7.627 -4.088 18.297 1.00 1.00 H new ATOM 0 HA SER A 16 -7.324 -2.642 16.458 1.00 1.00 H new ATOM 0 HB2 SER A 16 -9.709 -4.174 16.315 1.00 1.00 H new ATOM 0 HB3 SER A 16 -10.232 -2.554 15.903 1.00 1.00 H new ATOM 0 HG SER A 16 -9.453 -3.724 14.041 1.00 1.00 H new ATOM 231 N PHE A 17 -8.462 -0.801 18.484 1.00 1.00 N ATOM 232 CA PHE A 17 -8.769 0.598 18.892 1.00 1.00 C ATOM 233 C PHE A 17 -7.644 1.162 19.759 1.00 1.00 C ATOM 234 O PHE A 17 -7.248 2.300 19.618 1.00 1.00 O ATOM 235 CB PHE A 17 -10.058 0.496 19.699 1.00 1.00 C ATOM 236 CG PHE A 17 -10.512 1.879 20.099 1.00 1.00 C ATOM 237 CD1 PHE A 17 -9.794 2.598 21.063 1.00 1.00 C ATOM 238 CD2 PHE A 17 -11.649 2.444 19.508 1.00 1.00 C ATOM 239 CE1 PHE A 17 -10.212 3.880 21.435 1.00 1.00 C ATOM 240 CE2 PHE A 17 -12.068 3.727 19.880 1.00 1.00 C ATOM 241 CZ PHE A 17 -11.348 4.445 20.845 1.00 1.00 C ATOM 0 H PHE A 17 -8.111 -1.403 19.229 1.00 1.00 H new ATOM 0 HA PHE A 17 -8.870 1.263 18.034 1.00 1.00 H new ATOM 0 HB2 PHE A 17 -10.831 0.004 19.109 1.00 1.00 H new ATOM 0 HB3 PHE A 17 -9.897 -0.116 20.586 1.00 1.00 H new ATOM 0 HD1 PHE A 17 -8.917 2.162 21.519 1.00 1.00 H new ATOM 0 HD2 PHE A 17 -12.203 1.890 18.765 1.00 1.00 H new ATOM 0 HE1 PHE A 17 -9.658 4.434 22.178 1.00 1.00 H new ATOM 0 HE2 PHE A 17 -12.945 4.163 19.424 1.00 1.00 H new ATOM 0 HZ PHE A 17 -11.670 5.435 21.133 1.00 1.00 H new ATOM 251 N THR A 18 -7.134 0.371 20.658 1.00 1.00 N ATOM 252 CA THR A 18 -6.034 0.851 21.548 1.00 1.00 C ATOM 253 C THR A 18 -5.030 1.697 20.755 1.00 1.00 C ATOM 254 O THR A 18 -4.515 2.684 21.243 1.00 1.00 O ATOM 255 CB THR A 18 -5.367 -0.425 22.064 1.00 1.00 C ATOM 256 OG1 THR A 18 -4.868 -1.173 20.964 1.00 1.00 O ATOM 257 CG2 THR A 18 -6.388 -1.266 22.831 1.00 1.00 C ATOM 0 H THR A 18 -7.430 -0.592 20.818 1.00 1.00 H new ATOM 0 HA THR A 18 -6.404 1.481 22.357 1.00 1.00 H new ATOM 0 HB THR A 18 -4.546 -0.161 22.730 1.00 1.00 H new ATOM 0 HG1 THR A 18 -4.439 -1.990 21.292 1.00 1.00 H new ATOM 0 HG21 THR A 18 -5.910 -2.174 23.197 1.00 1.00 H new ATOM 0 HG22 THR A 18 -6.772 -0.692 23.675 1.00 1.00 H new ATOM 0 HG23 THR A 18 -7.212 -1.532 22.168 1.00 1.00 H new ATOM 265 N THR A 19 -4.745 1.316 19.540 1.00 1.00 N ATOM 266 CA THR A 19 -3.769 2.093 18.720 1.00 1.00 C ATOM 267 C THR A 19 -4.205 3.558 18.602 1.00 1.00 C ATOM 268 O THR A 19 -3.408 4.429 18.317 1.00 1.00 O ATOM 269 CB THR A 19 -3.786 1.420 17.345 1.00 1.00 C ATOM 270 OG1 THR A 19 -3.084 2.234 16.415 1.00 1.00 O ATOM 271 CG2 THR A 19 -5.233 1.241 16.881 1.00 1.00 C ATOM 0 H THR A 19 -5.146 0.500 19.078 1.00 1.00 H new ATOM 0 HA THR A 19 -2.774 2.098 19.166 1.00 1.00 H new ATOM 0 HB THR A 19 -3.305 0.444 17.410 1.00 1.00 H new ATOM 0 HG1 THR A 19 -3.092 1.805 15.534 1.00 1.00 H new ATOM 0 HG21 THR A 19 -5.245 0.762 15.902 1.00 1.00 H new ATOM 0 HG22 THR A 19 -5.770 0.618 17.596 1.00 1.00 H new ATOM 0 HG23 THR A 19 -5.717 2.215 16.814 1.00 1.00 H new ATOM 279 N GLY A 20 -5.462 3.835 18.815 1.00 1.00 N ATOM 280 CA GLY A 20 -5.940 5.241 18.710 1.00 1.00 C ATOM 281 C GLY A 20 -5.076 6.143 19.591 1.00 1.00 C ATOM 282 O GLY A 20 -4.571 7.157 19.153 1.00 1.00 O ATOM 0 H GLY A 20 -6.177 3.149 19.057 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -5.893 5.575 17.674 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -6.983 5.305 19.019 1.00 1.00 H new ATOM 286 N ALA A 21 -4.903 5.784 20.833 1.00 1.00 N ATOM 287 CA ALA A 21 -4.073 6.623 21.744 1.00 1.00 C ATOM 288 C ALA A 21 -2.585 6.428 21.441 1.00 1.00 C ATOM 289 O ALA A 21 -1.853 7.377 21.245 1.00 1.00 O ATOM 290 CB ALA A 21 -4.401 6.123 23.149 1.00 1.00 C ATOM 0 H ALA A 21 -5.300 4.946 21.257 1.00 1.00 H new ATOM 0 HA ALA A 21 -4.282 7.686 21.628 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -3.828 6.692 23.881 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -5.466 6.252 23.342 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -4.143 5.067 23.229 1.00 1.00 H new ATOM 296 N SER A 22 -2.131 5.204 21.406 1.00 1.00 N ATOM 297 CA SER A 22 -0.691 4.953 21.117 1.00 1.00 C ATOM 298 C SER A 22 -0.327 5.496 19.732 1.00 1.00 C ATOM 299 O SER A 22 0.813 5.816 19.459 1.00 1.00 O ATOM 300 CB SER A 22 -0.539 3.433 21.152 1.00 1.00 C ATOM 301 OG SER A 22 -0.856 2.960 22.454 1.00 1.00 O ATOM 0 H SER A 22 -2.695 4.369 21.565 1.00 1.00 H new ATOM 0 HA SER A 22 -0.034 5.445 21.834 1.00 1.00 H new ATOM 0 HB2 SER A 22 -1.197 2.973 20.415 1.00 1.00 H new ATOM 0 HB3 SER A 22 0.481 3.152 20.888 1.00 1.00 H new ATOM 0 HG SER A 22 -0.761 1.985 22.480 1.00 1.00 H new ATOM 307 N LYS A 23 -1.289 5.598 18.856 1.00 1.00 N ATOM 308 CA LYS A 23 -1.001 6.115 17.486 1.00 1.00 C ATOM 309 C LYS A 23 0.183 5.360 16.875 1.00 1.00 C ATOM 310 O LYS A 23 0.846 5.927 16.023 1.00 1.00 O ATOM 311 CB LYS A 23 -0.650 7.592 17.676 1.00 1.00 C ATOM 312 CG LYS A 23 -0.696 8.300 16.319 1.00 1.00 C ATOM 313 CD LYS A 23 0.707 8.784 15.948 1.00 1.00 C ATOM 314 CE LYS A 23 0.608 9.826 14.832 1.00 1.00 C ATOM 315 NZ LYS A 23 0.740 11.140 15.523 1.00 1.00 N ATOM 316 OXT LYS A 23 0.404 4.227 17.271 1.00 1.00 O ATOM 0 H LYS A 23 -2.262 5.346 19.029 1.00 1.00 H new ATOM 0 HA LYS A 23 -1.848 5.983 16.813 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -1.352 8.059 18.367 1.00 1.00 H new ATOM 0 HB3 LYS A 23 0.342 7.688 18.116 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -1.072 7.620 15.555 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -1.384 9.144 16.360 1.00 1.00 H new ATOM 0 HD2 LYS A 23 1.197 9.216 16.821 1.00 1.00 H new ATOM 0 HD3 LYS A 23 1.319 7.943 15.622 1.00 1.00 H new ATOM 0 HE2 LYS A 23 1.396 9.688 14.091 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -0.343 9.751 14.304 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 0.682 11.907 14.824 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -0.027 11.246 16.217 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 1.657 11.185 16.011 1.00 1.00 H new