USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 177 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 ASN :FLIP amide:sc= -0.082 F(o=-1.8!,f=-0.082) USER MOD Single : A 1 ASN N :NH3+ -160:sc= 0.0982 (180deg=0.0307) USER MOD Single : A 7 SER OG : rot 180:sc= -1.45! USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= -0.497 X(o=-0.5,f=-0.66) USER MOD Single : A 18 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0226) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 2.981 1.340 -1.283 1.00 0.00 N ATOM 2 CA ASN A 1 2.355 0.205 -0.613 1.00 0.00 C ATOM 3 C ASN A 1 2.495 -1.064 -1.448 1.00 0.00 C ATOM 4 O ASN A 1 2.361 -1.033 -2.671 1.00 0.00 O ATOM 5 CB ASN A 1 0.876 0.495 -0.349 1.00 0.00 C ATOM 6 CG ASN A 1 0.017 0.285 -1.580 1.00 0.00 C ATOM 7 OD1 ASN A 1 0.306 1.034 -2.638 1.00 0.00 O flip ATOM 8 ND2 ASN A 1 -0.896 -0.541 -1.581 1.00 0.00 N flip ATOM 0 H1 ASN A 1 3.179 2.088 -0.588 1.00 0.00 H new ATOM 0 H2 ASN A 1 3.871 1.034 -1.725 1.00 0.00 H new ATOM 0 H3 ASN A 1 2.340 1.708 -2.014 1.00 0.00 H new ATOM 0 HA ASN A 1 2.864 0.050 0.339 1.00 0.00 H new ATOM 0 HB2 ASN A 1 0.520 -0.151 0.454 1.00 0.00 H new ATOM 0 HB3 ASN A 1 0.766 1.523 -0.004 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -1.083 -1.095 -0.745 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -1.465 -0.671 -2.417 1.00 0.00 H new ATOM 15 N CYS A 2 2.764 -2.179 -0.777 1.00 0.00 N ATOM 16 CA CYS A 2 2.923 -3.460 -1.456 1.00 0.00 C ATOM 17 C CYS A 2 1.786 -4.412 -1.093 1.00 0.00 C ATOM 18 O CYS A 2 1.267 -4.378 0.023 1.00 0.00 O ATOM 19 CB CYS A 2 4.267 -4.092 -1.090 1.00 0.00 C ATOM 20 SG CYS A 2 4.545 -4.264 0.702 1.00 0.00 S ATOM 0 H CYS A 2 2.876 -2.222 0.236 1.00 0.00 H new ATOM 0 HA CYS A 2 2.895 -3.279 -2.531 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.331 -5.077 -1.553 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.068 -3.487 -1.515 1.00 0.00 H new ATOM 25 N TRP A 3 1.406 -5.258 -2.043 1.00 0.00 N ATOM 26 CA TRP A 3 0.331 -6.219 -1.824 1.00 0.00 C ATOM 27 C TRP A 3 0.798 -7.365 -0.932 1.00 0.00 C ATOM 28 O TRP A 3 1.903 -7.330 -0.391 1.00 0.00 O ATOM 29 CB TRP A 3 -0.170 -6.769 -3.160 1.00 0.00 C ATOM 30 CG TRP A 3 -1.511 -6.230 -3.559 1.00 0.00 C ATOM 31 CD1 TRP A 3 -2.128 -5.118 -3.063 1.00 0.00 C ATOM 32 CD2 TRP A 3 -2.400 -6.782 -4.537 1.00 0.00 C ATOM 33 NE1 TRP A 3 -3.347 -4.945 -3.672 1.00 0.00 N ATOM 34 CE2 TRP A 3 -3.537 -5.952 -4.581 1.00 0.00 C ATOM 35 CE3 TRP A 3 -2.345 -7.895 -5.380 1.00 0.00 C ATOM 36 CZ2 TRP A 3 -4.608 -6.203 -5.435 1.00 0.00 C ATOM 37 CZ3 TRP A 3 -3.409 -8.143 -6.226 1.00 0.00 C ATOM 38 CH2 TRP A 3 -4.528 -7.299 -6.249 1.00 0.00 C ATOM 0 H TRP A 3 1.826 -5.298 -2.972 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.487 -5.702 -1.322 1.00 0.00 H new ATOM 0 HB2 TRP A 3 0.555 -6.531 -3.938 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.227 -7.856 -3.099 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -1.718 -4.469 -2.303 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -4.004 -4.189 -3.479 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.486 -8.550 -5.371 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -5.472 -5.555 -5.454 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -3.378 -9.002 -6.881 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -5.343 -7.519 -6.923 1.00 0.00 H new ATOM 49 N ARG A 4 -0.050 -8.377 -0.784 1.00 0.00 N ATOM 50 CA ARG A 4 0.277 -9.532 0.043 1.00 0.00 C ATOM 51 C ARG A 4 0.754 -10.699 -0.816 1.00 0.00 C ATOM 52 O ARG A 4 0.156 -11.010 -1.845 1.00 0.00 O ATOM 53 CB ARG A 4 -0.940 -9.957 0.868 1.00 0.00 C ATOM 54 CG ARG A 4 -1.039 -9.255 2.212 1.00 0.00 C ATOM 55 CD ARG A 4 -0.014 -9.791 3.198 1.00 0.00 C ATOM 56 NE ARG A 4 0.234 -8.857 4.293 1.00 0.00 N ATOM 57 CZ ARG A 4 1.280 -8.940 5.108 1.00 0.00 C ATOM 58 NH1 ARG A 4 2.171 -9.908 4.951 1.00 0.00 N ATOM 59 NH2 ARG A 4 1.436 -8.052 6.081 1.00 0.00 N ATOM 0 H ARG A 4 -0.968 -8.421 -1.226 1.00 0.00 H new ATOM 0 HA ARG A 4 1.084 -9.246 0.718 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -1.845 -9.756 0.295 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -0.899 -11.034 1.032 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -0.889 -8.184 2.076 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.041 -9.387 2.620 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -0.364 -10.740 3.604 1.00 0.00 H new ATOM 0 HD3 ARG A 4 0.921 -9.993 2.675 1.00 0.00 H new ATOM 0 HE ARG A 4 -0.433 -8.099 4.440 1.00 0.00 H new ATOM 0 HH11 ARG A 4 2.055 -10.592 4.203 1.00 0.00 H new ATOM 0 HH12 ARG A 4 2.973 -9.969 5.578 1.00 0.00 H new ATOM 0 HH21 ARG A 4 0.753 -7.305 6.204 1.00 0.00 H new ATOM 0 HH22 ARG A 4 2.239 -8.116 6.706 1.00 0.00 H new ATOM 73 N ALA A 5 1.836 -11.340 -0.386 1.00 0.00 N ATOM 74 CA ALA A 5 2.393 -12.473 -1.116 1.00 0.00 C ATOM 75 C ALA A 5 1.710 -13.775 -0.711 1.00 0.00 C ATOM 76 O ALA A 5 2.364 -14.805 -0.551 1.00 0.00 O ATOM 77 CB ALA A 5 3.893 -12.567 -0.880 1.00 0.00 C ATOM 0 H ALA A 5 2.344 -11.094 0.464 1.00 0.00 H new ATOM 0 HA ALA A 5 2.213 -12.313 -2.179 1.00 0.00 H new ATOM 0 HB1 ALA A 5 4.295 -13.417 -1.431 1.00 0.00 H new ATOM 0 HB2 ALA A 5 4.374 -11.651 -1.224 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.086 -12.700 0.184 1.00 0.00 H new ATOM 83 N GLU A 6 0.392 -13.721 -0.548 1.00 0.00 N ATOM 84 CA GLU A 6 -0.378 -14.897 -0.161 1.00 0.00 C ATOM 85 C GLU A 6 -1.742 -14.905 -0.847 1.00 0.00 C ATOM 86 O GLU A 6 -2.632 -15.667 -0.472 1.00 0.00 O ATOM 87 CB GLU A 6 -0.559 -14.939 1.358 1.00 0.00 C ATOM 88 CG GLU A 6 0.733 -15.187 2.118 1.00 0.00 C ATOM 89 CD GLU A 6 0.501 -15.849 3.462 1.00 0.00 C ATOM 90 OE1 GLU A 6 0.165 -15.131 4.427 1.00 0.00 O ATOM 91 OE2 GLU A 6 0.656 -17.085 3.549 1.00 0.00 O ATOM 0 H GLU A 6 -0.164 -12.876 -0.678 1.00 0.00 H new ATOM 0 HA GLU A 6 0.174 -15.781 -0.479 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.991 -13.995 1.690 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -1.274 -15.722 1.609 1.00 0.00 H new ATOM 0 HG2 GLU A 6 1.389 -15.815 1.516 1.00 0.00 H new ATOM 0 HG3 GLU A 6 1.249 -14.239 2.268 1.00 0.00 H new ATOM 98 N SER A 7 -1.896 -14.050 -1.853 1.00 0.00 N ATOM 99 CA SER A 7 -3.151 -13.954 -2.589 1.00 0.00 C ATOM 100 C SER A 7 -3.018 -14.580 -3.974 1.00 0.00 C ATOM 101 O SER A 7 -2.144 -14.206 -4.755 1.00 0.00 O ATOM 102 CB SER A 7 -3.582 -12.492 -2.717 1.00 0.00 C ATOM 103 OG SER A 7 -3.067 -11.911 -3.903 1.00 0.00 O ATOM 0 H SER A 7 -1.167 -13.414 -2.177 1.00 0.00 H new ATOM 0 HA SER A 7 -3.912 -14.502 -2.033 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.670 -12.429 -2.720 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.233 -11.929 -1.851 1.00 0.00 H new ATOM 0 HG SER A 7 -3.358 -10.977 -3.963 1.00 0.00 H new ATOM 109 N ASP A 8 -3.892 -15.536 -4.270 1.00 0.00 N ATOM 110 CA ASP A 8 -3.874 -16.215 -5.561 1.00 0.00 C ATOM 111 C ASP A 8 -4.116 -15.227 -6.698 1.00 0.00 C ATOM 112 O ASP A 8 -3.719 -15.469 -7.837 1.00 0.00 O ATOM 113 CB ASP A 8 -4.932 -17.319 -5.595 1.00 0.00 C ATOM 114 CG ASP A 8 -4.588 -18.479 -4.681 1.00 0.00 C ATOM 115 OD1 ASP A 8 -3.505 -18.444 -4.059 1.00 0.00 O ATOM 116 OD2 ASP A 8 -5.402 -19.421 -4.587 1.00 0.00 O ATOM 0 H ASP A 8 -4.621 -15.858 -3.634 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.889 -16.662 -5.695 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.896 -16.903 -5.302 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.039 -17.684 -6.616 1.00 0.00 H new ATOM 121 N GLU A 9 -4.769 -14.114 -6.379 1.00 0.00 N ATOM 122 CA GLU A 9 -5.065 -13.091 -7.375 1.00 0.00 C ATOM 123 C GLU A 9 -3.814 -12.287 -7.717 1.00 0.00 C ATOM 124 O GLU A 9 -3.645 -11.833 -8.848 1.00 0.00 O ATOM 125 CB GLU A 9 -6.163 -12.155 -6.866 1.00 0.00 C ATOM 126 CG GLU A 9 -7.319 -12.879 -6.198 1.00 0.00 C ATOM 127 CD GLU A 9 -7.365 -12.647 -4.700 1.00 0.00 C ATOM 128 OE1 GLU A 9 -7.750 -11.534 -4.283 1.00 0.00 O ATOM 129 OE2 GLU A 9 -7.016 -13.578 -3.945 1.00 0.00 O ATOM 0 H GLU A 9 -5.103 -13.898 -5.440 1.00 0.00 H new ATOM 0 HA GLU A 9 -5.414 -13.590 -8.279 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.728 -11.451 -6.157 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -6.546 -11.570 -7.702 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -8.257 -12.546 -6.642 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.235 -13.948 -6.394 1.00 0.00 H new ATOM 136 N ALA A 10 -2.940 -12.115 -6.730 1.00 0.00 N ATOM 137 CA ALA A 10 -1.704 -11.367 -6.926 1.00 0.00 C ATOM 138 C ALA A 10 -0.901 -11.931 -8.093 1.00 0.00 C ATOM 139 O ALA A 10 -0.099 -11.225 -8.705 1.00 0.00 O ATOM 140 CB ALA A 10 -0.871 -11.383 -5.653 1.00 0.00 C ATOM 0 H ALA A 10 -3.065 -12.483 -5.787 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.965 -10.336 -7.164 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.049 -10.821 -5.813 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.438 -10.927 -4.841 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.626 -12.412 -5.391 1.00 0.00 H new ATOM 146 N ARG A 11 -1.121 -13.207 -8.396 1.00 0.00 N ATOM 147 CA ARG A 11 -0.415 -13.865 -9.488 1.00 0.00 C ATOM 148 C ARG A 11 -1.127 -13.627 -10.817 1.00 0.00 C ATOM 149 O ARG A 11 -0.487 -13.485 -11.859 1.00 0.00 O ATOM 150 CB ARG A 11 -0.303 -15.367 -9.219 1.00 0.00 C ATOM 151 CG ARG A 11 -1.070 -16.223 -10.214 1.00 0.00 C ATOM 152 CD ARG A 11 -0.932 -17.704 -9.897 1.00 0.00 C ATOM 153 NE ARG A 11 -1.175 -17.987 -8.485 1.00 0.00 N ATOM 154 CZ ARG A 11 -0.866 -19.140 -7.903 1.00 0.00 C ATOM 155 NH1 ARG A 11 -0.304 -20.113 -8.608 1.00 0.00 N ATOM 156 NH2 ARG A 11 -1.118 -19.322 -6.613 1.00 0.00 N ATOM 0 H ARG A 11 -1.782 -13.805 -7.900 1.00 0.00 H new ATOM 0 HA ARG A 11 0.586 -13.438 -9.550 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.748 -15.654 -9.240 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.670 -15.576 -8.214 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.123 -15.943 -10.200 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.702 -16.030 -11.222 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.635 -18.272 -10.507 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.069 -18.041 -10.167 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.606 -17.259 -7.915 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.108 -19.977 -9.600 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.068 -20.998 -8.158 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.549 -18.576 -6.067 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.880 -20.208 -6.167 1.00 0.00 H new ATOM 170 N ARG A 12 -2.455 -13.587 -10.771 1.00 0.00 N ATOM 171 CA ARG A 12 -3.254 -13.368 -11.971 1.00 0.00 C ATOM 172 C ARG A 12 -3.177 -11.911 -12.417 1.00 0.00 C ATOM 173 O ARG A 12 -3.048 -11.621 -13.607 1.00 0.00 O ATOM 174 CB ARG A 12 -4.711 -13.759 -11.717 1.00 0.00 C ATOM 175 CG ARG A 12 -4.867 -15.039 -10.913 1.00 0.00 C ATOM 176 CD ARG A 12 -4.230 -16.224 -11.621 1.00 0.00 C ATOM 177 NE ARG A 12 -4.919 -16.552 -12.866 1.00 0.00 N ATOM 178 CZ ARG A 12 -4.591 -17.583 -13.637 1.00 0.00 C ATOM 179 NH1 ARG A 12 -3.591 -18.382 -13.293 1.00 0.00 N ATOM 180 NH2 ARG A 12 -5.266 -17.817 -14.756 1.00 0.00 N ATOM 0 H ARG A 12 -3.000 -13.703 -9.917 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.850 -13.995 -12.766 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.210 -12.946 -11.190 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.219 -13.877 -12.674 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.410 -14.911 -9.932 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.926 -15.239 -10.748 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.185 -16.000 -11.833 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.243 -17.091 -10.960 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.694 -15.957 -13.160 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.070 -18.206 -12.434 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.342 -19.173 -13.888 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.037 -17.205 -15.024 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.014 -18.609 -15.348 1.00 0.00 H new ATOM 194 N CYS A 13 -3.259 -10.998 -11.456 1.00 0.00 N ATOM 195 CA CYS A 13 -3.200 -9.571 -11.748 1.00 0.00 C ATOM 196 C CYS A 13 -1.791 -9.159 -12.167 1.00 0.00 C ATOM 197 O CYS A 13 -1.607 -8.167 -12.872 1.00 0.00 O ATOM 198 CB CYS A 13 -3.637 -8.760 -10.527 1.00 0.00 C ATOM 199 SG CYS A 13 -2.272 -8.298 -9.412 1.00 0.00 S ATOM 0 H CYS A 13 -3.367 -11.221 -10.467 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.881 -9.367 -12.574 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.137 -7.853 -10.867 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.371 -9.337 -9.965 1.00 0.00 H new ATOM 204 N TYR A 14 -0.801 -9.929 -11.729 1.00 0.00 N ATOM 205 CA TYR A 14 0.591 -9.644 -12.057 1.00 0.00 C ATOM 206 C TYR A 14 0.773 -9.480 -13.563 1.00 0.00 C ATOM 207 O TYR A 14 1.683 -8.788 -14.017 1.00 0.00 O ATOM 208 CB TYR A 14 1.497 -10.763 -11.541 1.00 0.00 C ATOM 209 CG TYR A 14 2.972 -10.457 -11.673 1.00 0.00 C ATOM 210 CD1 TYR A 14 3.463 -9.183 -11.414 1.00 0.00 C ATOM 211 CD2 TYR A 14 3.874 -11.442 -12.055 1.00 0.00 C ATOM 212 CE1 TYR A 14 4.810 -8.899 -11.534 1.00 0.00 C ATOM 213 CE2 TYR A 14 5.223 -11.167 -12.176 1.00 0.00 C ATOM 214 CZ TYR A 14 5.685 -9.894 -11.915 1.00 0.00 C ATOM 215 OH TYR A 14 7.028 -9.615 -12.035 1.00 0.00 O ATOM 0 H TYR A 14 -0.937 -10.755 -11.146 1.00 0.00 H new ATOM 0 HA TYR A 14 0.868 -8.708 -11.572 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.266 -10.952 -10.493 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.274 -11.680 -12.087 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.780 -8.402 -11.114 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.515 -12.440 -12.261 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.175 -7.903 -11.330 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.911 -11.944 -12.473 1.00 0.00 H new ATOM 0 HH TYR A 14 7.507 -10.424 -12.310 1.00 0.00 H new ATOM 225 N ASN A 15 -0.100 -10.123 -14.332 1.00 0.00 N ATOM 226 CA ASN A 15 -0.036 -10.050 -15.787 1.00 0.00 C ATOM 227 C ASN A 15 -1.073 -9.070 -16.328 1.00 0.00 C ATOM 228 O ASN A 15 -1.678 -9.305 -17.374 1.00 0.00 O ATOM 229 CB ASN A 15 -0.258 -11.434 -16.398 1.00 0.00 C ATOM 230 CG ASN A 15 -0.031 -11.447 -17.898 1.00 0.00 C ATOM 231 OD1 ASN A 15 0.967 -10.922 -18.390 1.00 0.00 O ATOM 232 ND2 ASN A 15 -0.960 -12.049 -18.631 1.00 0.00 N ATOM 0 H ASN A 15 -0.860 -10.700 -13.972 1.00 0.00 H new ATOM 0 HA ASN A 15 0.956 -9.693 -16.065 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.415 -12.149 -15.925 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -1.275 -11.764 -16.184 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -0.862 -12.089 -19.645 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -1.772 -12.471 -18.180 1.00 0.00 H new ATOM 239 N ASP A 16 -1.271 -7.970 -15.609 1.00 0.00 N ATOM 240 CA ASP A 16 -2.233 -6.953 -16.017 1.00 0.00 C ATOM 241 C ASP A 16 -1.728 -5.557 -15.669 1.00 0.00 C ATOM 242 O ASP A 16 -1.056 -5.347 -14.659 1.00 0.00 O ATOM 243 CB ASP A 16 -3.585 -7.202 -15.347 1.00 0.00 C ATOM 244 CG ASP A 16 -4.751 -6.781 -16.221 1.00 0.00 C ATOM 245 OD1 ASP A 16 -4.948 -7.402 -17.286 1.00 0.00 O ATOM 246 OD2 ASP A 16 -5.465 -5.831 -15.839 1.00 0.00 O ATOM 0 H ASP A 16 -0.778 -7.760 -14.741 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.355 -7.016 -17.098 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.679 -8.261 -15.107 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.626 -6.657 -14.404 1.00 0.00 H new ATOM 251 N PRO A 17 -2.057 -4.578 -16.525 1.00 0.00 N ATOM 252 CA PRO A 17 -1.647 -3.184 -16.329 1.00 0.00 C ATOM 253 C PRO A 17 -2.361 -2.529 -15.152 1.00 0.00 C ATOM 254 O PRO A 17 -1.871 -1.556 -14.579 1.00 0.00 O ATOM 255 CB PRO A 17 -2.049 -2.508 -17.642 1.00 0.00 C ATOM 256 CG PRO A 17 -3.160 -3.346 -18.175 1.00 0.00 C ATOM 257 CD PRO A 17 -2.856 -4.756 -17.749 1.00 0.00 C ATOM 0 HA PRO A 17 -0.585 -3.101 -16.098 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -2.373 -1.481 -17.475 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -1.212 -2.469 -18.340 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.121 -3.017 -17.779 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.220 -3.271 -19.261 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.767 -5.322 -17.555 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.301 -5.297 -18.516 1.00 0.00 H new ATOM 265 N LYS A 18 -3.522 -3.068 -14.796 1.00 0.00 N ATOM 266 CA LYS A 18 -4.304 -2.538 -13.686 1.00 0.00 C ATOM 267 C LYS A 18 -3.801 -3.088 -12.354 1.00 0.00 C ATOM 268 O LYS A 18 -4.428 -2.890 -11.313 1.00 0.00 O ATOM 269 CB LYS A 18 -5.784 -2.884 -13.866 1.00 0.00 C ATOM 270 CG LYS A 18 -6.366 -2.396 -15.181 1.00 0.00 C ATOM 271 CD LYS A 18 -7.036 -1.041 -15.026 1.00 0.00 C ATOM 272 CE LYS A 18 -8.425 -1.172 -14.419 1.00 0.00 C ATOM 273 NZ LYS A 18 -9.421 -1.660 -15.413 1.00 0.00 N ATOM 0 H LYS A 18 -3.942 -3.873 -15.261 1.00 0.00 H new ATOM 0 HA LYS A 18 -4.189 -1.454 -13.679 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.906 -3.965 -13.803 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.353 -2.451 -13.043 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.574 -2.328 -15.927 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.091 -3.121 -15.550 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.421 -0.400 -14.395 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -7.107 -0.556 -15.999 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.389 -1.859 -13.574 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.744 -0.205 -14.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.375 -1.607 -15.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.378 -1.068 -16.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.206 -2.646 -15.664 1.00 0.00 H new ATOM 287 N CYS A 19 -2.666 -3.777 -12.395 1.00 0.00 N ATOM 288 CA CYS A 19 -2.078 -4.355 -11.193 1.00 0.00 C ATOM 289 C CYS A 19 -0.565 -4.491 -11.338 1.00 0.00 C ATOM 290 O CYS A 19 0.007 -5.536 -11.030 1.00 0.00 O ATOM 291 CB CYS A 19 -2.698 -5.723 -10.903 1.00 0.00 C ATOM 292 SG CYS A 19 -2.601 -6.228 -9.155 1.00 0.00 S ATOM 0 H CYS A 19 -2.135 -3.949 -13.249 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.287 -3.685 -10.359 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.744 -5.708 -11.208 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.198 -6.474 -11.515 1.00 0.00 H new ATOM 297 N SER A 20 0.077 -3.426 -11.810 1.00 0.00 N ATOM 298 CA SER A 20 1.522 -3.427 -12.000 1.00 0.00 C ATOM 299 C SER A 20 2.241 -3.071 -10.702 1.00 0.00 C ATOM 300 O SER A 20 3.423 -2.728 -10.708 1.00 0.00 O ATOM 301 CB SER A 20 1.914 -2.440 -13.101 1.00 0.00 C ATOM 302 OG SER A 20 2.707 -3.070 -14.092 1.00 0.00 O ATOM 0 H SER A 20 -0.382 -2.552 -12.068 1.00 0.00 H new ATOM 0 HA SER A 20 1.824 -4.431 -12.298 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.016 -2.026 -13.559 1.00 0.00 H new ATOM 0 HB3 SER A 20 2.464 -1.606 -12.667 1.00 0.00 H new ATOM 0 HG SER A 20 2.943 -2.419 -14.785 1.00 0.00 H new ATOM 308 N ASP A 21 1.518 -3.154 -9.591 1.00 0.00 N ATOM 309 CA ASP A 21 2.085 -2.841 -8.284 1.00 0.00 C ATOM 310 C ASP A 21 3.241 -3.781 -7.955 1.00 0.00 C ATOM 311 O ASP A 21 3.774 -4.457 -8.834 1.00 0.00 O ATOM 312 CB ASP A 21 1.009 -2.936 -7.201 1.00 0.00 C ATOM 313 CG ASP A 21 0.535 -4.359 -6.980 1.00 0.00 C ATOM 314 OD1 ASP A 21 0.738 -5.199 -7.881 1.00 0.00 O ATOM 315 OD2 ASP A 21 -0.039 -4.633 -5.905 1.00 0.00 O ATOM 0 H ASP A 21 0.538 -3.435 -9.569 1.00 0.00 H new ATOM 0 HA ASP A 21 2.467 -1.821 -8.316 1.00 0.00 H new ATOM 0 HB2 ASP A 21 1.403 -2.538 -6.266 1.00 0.00 H new ATOM 0 HB3 ASP A 21 0.160 -2.312 -7.481 1.00 0.00 H new ATOM 320 N SER A 22 3.623 -3.816 -6.682 1.00 0.00 N ATOM 321 CA SER A 22 4.719 -4.669 -6.237 1.00 0.00 C ATOM 322 C SER A 22 4.347 -5.407 -4.955 1.00 0.00 C ATOM 323 O SER A 22 4.498 -4.878 -3.854 1.00 0.00 O ATOM 324 CB SER A 22 5.982 -3.836 -6.011 1.00 0.00 C ATOM 325 OG SER A 22 7.146 -4.640 -6.098 1.00 0.00 O ATOM 0 H SER A 22 3.190 -3.264 -5.941 1.00 0.00 H new ATOM 0 HA SER A 22 4.913 -5.406 -7.017 1.00 0.00 H new ATOM 0 HB2 SER A 22 6.032 -3.037 -6.751 1.00 0.00 H new ATOM 0 HB3 SER A 22 5.937 -3.360 -5.031 1.00 0.00 H new ATOM 0 HG SER A 22 7.939 -4.084 -5.952 1.00 0.00 H new ATOM 331 N VAL A 23 3.858 -6.634 -5.107 1.00 0.00 N ATOM 332 CA VAL A 23 3.464 -7.447 -3.962 1.00 0.00 C ATOM 333 C VAL A 23 4.677 -7.843 -3.127 1.00 0.00 C ATOM 334 O VAL A 23 5.618 -8.457 -3.630 1.00 0.00 O ATOM 335 CB VAL A 23 2.723 -8.722 -4.408 1.00 0.00 C ATOM 336 CG1 VAL A 23 2.204 -9.488 -3.201 1.00 0.00 C ATOM 337 CG2 VAL A 23 1.587 -8.373 -5.357 1.00 0.00 C ATOM 0 H VAL A 23 3.725 -7.087 -6.011 1.00 0.00 H new ATOM 0 HA VAL A 23 2.792 -6.838 -3.357 1.00 0.00 H new ATOM 0 HB VAL A 23 3.426 -9.363 -4.940 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.684 -10.385 -3.536 1.00 0.00 H new ATOM 0 HG12 VAL A 23 3.041 -9.771 -2.562 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.515 -8.858 -2.639 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.074 -9.285 -5.662 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.882 -7.712 -4.853 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.989 -7.871 -6.237 1.00 0.00 H new ATOM 347 N CYS A 24 4.647 -7.489 -1.847 1.00 0.00 N ATOM 348 CA CYS A 24 5.743 -7.806 -0.939 1.00 0.00 C ATOM 349 C CYS A 24 5.900 -9.316 -0.783 1.00 0.00 C ATOM 350 O CYS A 24 5.015 -9.993 -0.259 1.00 0.00 O ATOM 351 CB CYS A 24 5.503 -7.163 0.428 1.00 0.00 C ATOM 352 SG CYS A 24 6.237 -5.506 0.609 1.00 0.00 S ATOM 0 H CYS A 24 3.875 -6.982 -1.414 1.00 0.00 H new ATOM 0 HA CYS A 24 6.663 -7.405 -1.365 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.429 -7.094 0.602 1.00 0.00 H new ATOM 0 HB3 CYS A 24 5.910 -7.815 1.201 1.00 0.00 H new ATOM 357 N LYS A 25 7.032 -9.838 -1.242 1.00 0.00 N ATOM 358 CA LYS A 25 7.308 -11.267 -1.153 1.00 0.00 C ATOM 359 C LYS A 25 7.935 -11.618 0.192 1.00 0.00 C ATOM 360 O LYS A 25 7.378 -12.400 0.963 1.00 0.00 O ATOM 361 CB LYS A 25 8.237 -11.700 -2.289 1.00 0.00 C ATOM 362 CG LYS A 25 7.637 -12.762 -3.195 1.00 0.00 C ATOM 363 CD LYS A 25 8.324 -12.793 -4.549 1.00 0.00 C ATOM 364 CE LYS A 25 7.616 -13.733 -5.513 1.00 0.00 C ATOM 365 NZ LYS A 25 6.585 -13.024 -6.322 1.00 0.00 N ATOM 0 H LYS A 25 7.774 -9.292 -1.680 1.00 0.00 H new ATOM 0 HA LYS A 25 6.361 -11.800 -1.243 1.00 0.00 H new ATOM 0 HB2 LYS A 25 8.495 -10.827 -2.888 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.165 -12.080 -1.863 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.724 -13.739 -2.719 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.573 -12.567 -3.330 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.346 -11.788 -4.970 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.360 -13.110 -4.425 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.348 -14.190 -6.178 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.146 -14.541 -4.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.125 -13.698 -6.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.872 -12.609 -5.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.037 -12.269 -6.876 1.00 0.00 H new TER 379 LYS A 25