USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 302 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 Set 1.1: A 7 SER OG : rot 142:sc= 0.928 USER MOD Set 1.2: A 32 ASN : amide:sc= -1.66! C(o=-0.74!,f=-1.9!) USER MOD Single : A 1 LEU N :NH3+ -124:sc= 0.0385 (180deg=0) USER MOD Single : A 5 SER OG : rot -34:sc= 0.00989 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -128:sc= -0.958 (180deg=-3.36!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -162:sc= 0.00288 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 166:sc= 0.47 (180deg=0.357) USER MOD Single : A 24 LYS NZ :NH3+ 160:sc=-0.00185 (180deg=-0.0916) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= -0.104 (180deg=-0.104) USER MOD Single : A 33 MET CE :methyl -124:sc= -0.0953 (180deg=-1.69) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 12.617 9.322 -3.441 1.00 0.00 N ATOM 2 CA LEU A 1 12.021 8.069 -2.882 1.00 0.00 C ATOM 3 C LEU A 1 10.587 7.880 -3.395 1.00 0.00 C ATOM 4 O LEU A 1 9.999 8.776 -3.974 1.00 0.00 O ATOM 5 CB LEU A 1 12.028 8.262 -1.360 1.00 0.00 C ATOM 6 CG LEU A 1 12.177 6.902 -0.669 1.00 0.00 C ATOM 7 CD1 LEU A 1 13.329 6.964 0.337 1.00 0.00 C ATOM 8 CD2 LEU A 1 10.875 6.557 0.062 1.00 0.00 C ATOM 0 H1 LEU A 1 13.503 9.094 -3.935 1.00 0.00 H new ATOM 0 H2 LEU A 1 11.949 9.756 -4.110 1.00 0.00 H new ATOM 0 H3 LEU A 1 12.813 9.988 -2.667 1.00 0.00 H new ATOM 0 HA LEU A 1 12.581 7.183 -3.181 1.00 0.00 H new ATOM 0 HB2 LEU A 1 12.848 8.920 -1.071 1.00 0.00 H new ATOM 0 HB3 LEU A 1 11.104 8.744 -1.040 1.00 0.00 H new ATOM 0 HG LEU A 1 12.389 6.135 -1.414 1.00 0.00 H new ATOM 0 HD11 LEU A 1 13.435 5.997 0.829 1.00 0.00 H new ATOM 0 HD12 LEU A 1 14.254 7.210 -0.184 1.00 0.00 H new ATOM 0 HD13 LEU A 1 13.119 7.730 1.084 1.00 0.00 H new ATOM 0 HD21 LEU A 1 10.979 5.590 0.554 1.00 0.00 H new ATOM 0 HD22 LEU A 1 10.663 7.323 0.808 1.00 0.00 H new ATOM 0 HD23 LEU A 1 10.056 6.513 -0.656 1.00 0.00 H new ATOM 22 N PHE A 2 10.024 6.717 -3.184 1.00 0.00 N ATOM 23 CA PHE A 2 8.627 6.450 -3.653 1.00 0.00 C ATOM 24 C PHE A 2 7.811 5.769 -2.545 1.00 0.00 C ATOM 25 O PHE A 2 8.332 5.420 -1.502 1.00 0.00 O ATOM 26 CB PHE A 2 8.766 5.523 -4.875 1.00 0.00 C ATOM 27 CG PHE A 2 9.759 4.411 -4.593 1.00 0.00 C ATOM 28 CD1 PHE A 2 9.360 3.273 -3.880 1.00 0.00 C ATOM 29 CD2 PHE A 2 11.081 4.524 -5.045 1.00 0.00 C ATOM 30 CE1 PHE A 2 10.280 2.250 -3.620 1.00 0.00 C ATOM 31 CE2 PHE A 2 12.001 3.501 -4.784 1.00 0.00 C ATOM 32 CZ PHE A 2 11.601 2.365 -4.072 1.00 0.00 C ATOM 0 H PHE A 2 10.473 5.936 -2.705 1.00 0.00 H new ATOM 0 HA PHE A 2 8.105 7.372 -3.910 1.00 0.00 H new ATOM 0 HB2 PHE A 2 7.795 5.096 -5.126 1.00 0.00 H new ATOM 0 HB3 PHE A 2 9.094 6.100 -5.740 1.00 0.00 H new ATOM 0 HD1 PHE A 2 8.342 3.185 -3.531 1.00 0.00 H new ATOM 0 HD2 PHE A 2 11.390 5.401 -5.595 1.00 0.00 H new ATOM 0 HE1 PHE A 2 9.971 1.373 -3.071 1.00 0.00 H new ATOM 0 HE2 PHE A 2 13.019 3.589 -5.132 1.00 0.00 H new ATOM 0 HZ PHE A 2 12.311 1.576 -3.871 1.00 0.00 H new ATOM 42 N GLU A 3 6.533 5.582 -2.766 1.00 0.00 N ATOM 43 CA GLU A 3 5.677 4.927 -1.728 1.00 0.00 C ATOM 44 C GLU A 3 5.652 3.409 -1.938 1.00 0.00 C ATOM 45 O GLU A 3 6.091 2.906 -2.956 1.00 0.00 O ATOM 46 CB GLU A 3 4.280 5.526 -1.922 1.00 0.00 C ATOM 47 CG GLU A 3 4.043 6.619 -0.874 1.00 0.00 C ATOM 48 CD GLU A 3 4.859 7.866 -1.231 1.00 0.00 C ATOM 49 OE1 GLU A 3 6.022 7.918 -0.865 1.00 0.00 O ATOM 50 OE2 GLU A 3 4.305 8.750 -1.864 1.00 0.00 O ATOM 0 H GLU A 3 6.046 5.854 -3.620 1.00 0.00 H new ATOM 0 HA GLU A 3 6.052 5.098 -0.719 1.00 0.00 H new ATOM 0 HB2 GLU A 3 4.187 5.943 -2.925 1.00 0.00 H new ATOM 0 HB3 GLU A 3 3.523 4.748 -1.829 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.983 6.868 -0.828 1.00 0.00 H new ATOM 0 HG3 GLU A 3 4.329 6.257 0.114 1.00 0.00 H new ATOM 57 N CYS A 4 5.147 2.675 -0.977 1.00 0.00 N ATOM 58 CA CYS A 4 5.100 1.187 -1.112 1.00 0.00 C ATOM 59 C CYS A 4 3.916 0.771 -1.989 1.00 0.00 C ATOM 60 O CYS A 4 2.767 0.928 -1.617 1.00 0.00 O ATOM 61 CB CYS A 4 4.930 0.648 0.313 1.00 0.00 C ATOM 62 SG CYS A 4 6.387 1.062 1.309 1.00 0.00 S ATOM 0 H CYS A 4 4.766 3.042 -0.105 1.00 0.00 H new ATOM 0 HA CYS A 4 6.000 0.794 -1.584 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.035 1.074 0.768 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.791 -0.433 0.288 1.00 0.00 H new ATOM 67 N SER A 5 4.194 0.238 -3.151 1.00 0.00 N ATOM 68 CA SER A 5 3.095 -0.200 -4.068 1.00 0.00 C ATOM 69 C SER A 5 2.555 -1.583 -3.664 1.00 0.00 C ATOM 70 O SER A 5 1.592 -2.063 -4.231 1.00 0.00 O ATOM 71 CB SER A 5 3.743 -0.263 -5.453 1.00 0.00 C ATOM 72 OG SER A 5 2.728 -0.236 -6.448 1.00 0.00 O ATOM 0 H SER A 5 5.138 0.086 -3.507 1.00 0.00 H new ATOM 0 HA SER A 5 2.245 0.482 -4.037 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.423 0.578 -5.588 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.337 -1.172 -5.548 1.00 0.00 H new ATOM 0 HG SER A 5 1.936 -0.711 -6.120 1.00 0.00 H new ATOM 78 N PHE A 6 3.164 -2.227 -2.694 1.00 0.00 N ATOM 79 CA PHE A 6 2.681 -3.575 -2.266 1.00 0.00 C ATOM 80 C PHE A 6 1.965 -3.493 -0.911 1.00 0.00 C ATOM 81 O PHE A 6 0.903 -4.059 -0.733 1.00 0.00 O ATOM 82 CB PHE A 6 3.947 -4.430 -2.150 1.00 0.00 C ATOM 83 CG PHE A 6 4.045 -5.364 -3.334 1.00 0.00 C ATOM 84 CD1 PHE A 6 3.126 -6.412 -3.479 1.00 0.00 C ATOM 85 CD2 PHE A 6 5.056 -5.184 -4.287 1.00 0.00 C ATOM 86 CE1 PHE A 6 3.220 -7.279 -4.574 1.00 0.00 C ATOM 87 CE2 PHE A 6 5.148 -6.052 -5.382 1.00 0.00 C ATOM 88 CZ PHE A 6 4.230 -7.099 -5.526 1.00 0.00 C ATOM 0 H PHE A 6 3.973 -1.875 -2.183 1.00 0.00 H new ATOM 0 HA PHE A 6 1.963 -3.992 -2.972 1.00 0.00 H new ATOM 0 HB2 PHE A 6 4.827 -3.789 -2.107 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.926 -5.004 -1.223 1.00 0.00 H new ATOM 0 HD1 PHE A 6 2.345 -6.551 -2.746 1.00 0.00 H new ATOM 0 HD2 PHE A 6 5.764 -4.376 -4.177 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.513 -8.088 -4.684 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.928 -5.914 -6.116 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.301 -7.767 -6.371 1.00 0.00 H new ATOM 98 N SER A 7 2.540 -2.806 0.048 1.00 0.00 N ATOM 99 CA SER A 7 1.893 -2.706 1.394 1.00 0.00 C ATOM 100 C SER A 7 1.052 -1.430 1.508 1.00 0.00 C ATOM 101 O SER A 7 1.468 -0.359 1.103 1.00 0.00 O ATOM 102 CB SER A 7 3.049 -2.670 2.395 1.00 0.00 C ATOM 103 OG SER A 7 3.835 -3.847 2.254 1.00 0.00 O ATOM 0 H SER A 7 3.427 -2.312 -0.044 1.00 0.00 H new ATOM 0 HA SER A 7 1.216 -3.541 1.574 1.00 0.00 H new ATOM 0 HB2 SER A 7 3.664 -1.786 2.225 1.00 0.00 H new ATOM 0 HB3 SER A 7 2.662 -2.598 3.411 1.00 0.00 H new ATOM 0 HG SER A 7 4.783 -3.623 2.364 1.00 0.00 H new ATOM 109 N CYS A 8 -0.127 -1.543 2.071 1.00 0.00 N ATOM 110 CA CYS A 8 -1.011 -0.347 2.237 1.00 0.00 C ATOM 111 C CYS A 8 -0.868 0.213 3.660 1.00 0.00 C ATOM 112 O CYS A 8 -0.773 1.409 3.859 1.00 0.00 O ATOM 113 CB CYS A 8 -2.433 -0.867 2.003 1.00 0.00 C ATOM 114 SG CYS A 8 -3.626 0.465 2.295 1.00 0.00 S ATOM 0 H CYS A 8 -0.517 -2.417 2.424 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.757 0.458 1.548 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.531 -1.239 0.983 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.638 -1.705 2.669 1.00 0.00 H new ATOM 119 N GLU A 9 -0.850 -0.651 4.648 1.00 0.00 N ATOM 120 CA GLU A 9 -0.713 -0.189 6.064 1.00 0.00 C ATOM 121 C GLU A 9 0.755 -0.244 6.512 1.00 0.00 C ATOM 122 O GLU A 9 1.185 0.536 7.341 1.00 0.00 O ATOM 123 CB GLU A 9 -1.553 -1.175 6.881 1.00 0.00 C ATOM 124 CG GLU A 9 -1.913 -0.554 8.234 1.00 0.00 C ATOM 125 CD GLU A 9 -3.236 0.206 8.114 1.00 0.00 C ATOM 126 OE1 GLU A 9 -4.268 -0.443 8.057 1.00 0.00 O ATOM 127 OE2 GLU A 9 -3.195 1.424 8.080 1.00 0.00 O ATOM 0 H GLU A 9 -0.925 -1.662 4.532 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.042 0.842 6.191 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.461 -1.432 6.336 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.999 -2.101 7.032 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.997 -1.333 8.992 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.122 0.122 8.557 1.00 0.00 H new ATOM 134 N ILE A 10 1.521 -1.163 5.975 1.00 0.00 N ATOM 135 CA ILE A 10 2.960 -1.278 6.375 1.00 0.00 C ATOM 136 C ILE A 10 3.843 -0.464 5.421 1.00 0.00 C ATOM 137 O ILE A 10 3.450 -0.148 4.313 1.00 0.00 O ATOM 138 CB ILE A 10 3.299 -2.774 6.275 1.00 0.00 C ATOM 139 CG1 ILE A 10 2.264 -3.598 7.054 1.00 0.00 C ATOM 140 CG2 ILE A 10 4.690 -3.025 6.869 1.00 0.00 C ATOM 141 CD1 ILE A 10 1.262 -4.218 6.078 1.00 0.00 C ATOM 0 H ILE A 10 1.212 -1.839 5.276 1.00 0.00 H new ATOM 0 HA ILE A 10 3.133 -0.893 7.380 1.00 0.00 H new ATOM 0 HB ILE A 10 3.285 -3.072 5.227 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.763 -4.381 7.625 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.744 -2.963 7.771 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.930 -4.086 6.798 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.431 -2.447 6.317 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.699 -2.720 7.916 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.528 -4.803 6.633 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.754 -3.427 5.527 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.789 -4.867 5.379 1.00 0.00 H new ATOM 153 N GLU A 11 5.036 -0.127 5.846 1.00 0.00 N ATOM 154 CA GLU A 11 5.954 0.663 4.970 1.00 0.00 C ATOM 155 C GLU A 11 7.126 -0.211 4.496 1.00 0.00 C ATOM 156 O GLU A 11 8.249 0.246 4.382 1.00 0.00 O ATOM 157 CB GLU A 11 6.449 1.811 5.854 1.00 0.00 C ATOM 158 CG GLU A 11 5.379 2.904 5.908 1.00 0.00 C ATOM 159 CD GLU A 11 5.875 4.075 6.759 1.00 0.00 C ATOM 160 OE1 GLU A 11 5.700 4.022 7.965 1.00 0.00 O ATOM 161 OE2 GLU A 11 6.415 5.008 6.188 1.00 0.00 O ATOM 0 H GLU A 11 5.413 -0.366 6.763 1.00 0.00 H new ATOM 0 HA GLU A 11 5.458 1.028 4.071 1.00 0.00 H new ATOM 0 HB2 GLU A 11 6.663 1.446 6.858 1.00 0.00 H new ATOM 0 HB3 GLU A 11 7.380 2.216 5.457 1.00 0.00 H new ATOM 0 HG2 GLU A 11 5.147 3.248 4.900 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.457 2.502 6.328 1.00 0.00 H new ATOM 168 N LYS A 12 6.868 -1.467 4.215 1.00 0.00 N ATOM 169 CA LYS A 12 7.958 -2.375 3.747 1.00 0.00 C ATOM 170 C LYS A 12 7.537 -3.082 2.453 1.00 0.00 C ATOM 171 O LYS A 12 6.681 -3.948 2.457 1.00 0.00 O ATOM 172 CB LYS A 12 8.148 -3.386 4.882 1.00 0.00 C ATOM 173 CG LYS A 12 9.641 -3.656 5.085 1.00 0.00 C ATOM 174 CD LYS A 12 10.280 -2.480 5.829 1.00 0.00 C ATOM 175 CE LYS A 12 11.390 -2.997 6.749 1.00 0.00 C ATOM 176 NZ LYS A 12 12.381 -1.885 6.829 1.00 0.00 N ATOM 0 H LYS A 12 5.948 -1.901 4.290 1.00 0.00 H new ATOM 0 HA LYS A 12 8.880 -1.837 3.527 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.709 -3.001 5.803 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.629 -4.315 4.646 1.00 0.00 H new ATOM 0 HG2 LYS A 12 9.780 -4.577 5.652 1.00 0.00 H new ATOM 0 HG3 LYS A 12 10.129 -3.798 4.121 1.00 0.00 H new ATOM 0 HD2 LYS A 12 10.689 -1.764 5.116 1.00 0.00 H new ATOM 0 HD3 LYS A 12 9.526 -1.953 6.413 1.00 0.00 H new ATOM 0 HE2 LYS A 12 10.999 -3.248 7.735 1.00 0.00 H new ATOM 0 HE3 LYS A 12 11.845 -3.902 6.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 13.171 -2.168 7.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 12.742 -1.672 5.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 11.922 -1.039 7.222 1.00 0.00 H new ATOM 190 N GLU A 13 8.133 -2.714 1.347 1.00 0.00 N ATOM 191 CA GLU A 13 7.777 -3.357 0.043 1.00 0.00 C ATOM 192 C GLU A 13 8.498 -4.704 -0.107 1.00 0.00 C ATOM 193 O GLU A 13 7.955 -5.647 -0.651 1.00 0.00 O ATOM 194 CB GLU A 13 8.254 -2.369 -1.026 1.00 0.00 C ATOM 195 CG GLU A 13 7.489 -2.609 -2.330 1.00 0.00 C ATOM 196 CD GLU A 13 7.914 -1.568 -3.370 1.00 0.00 C ATOM 197 OE1 GLU A 13 8.867 -1.829 -4.085 1.00 0.00 O ATOM 198 OE2 GLU A 13 7.280 -0.527 -3.432 1.00 0.00 O ATOM 0 H GLU A 13 8.853 -1.994 1.290 1.00 0.00 H new ATOM 0 HA GLU A 13 6.710 -3.564 -0.036 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.098 -1.346 -0.685 1.00 0.00 H new ATOM 0 HB3 GLU A 13 9.324 -2.489 -1.194 1.00 0.00 H new ATOM 0 HG2 GLU A 13 7.690 -3.614 -2.702 1.00 0.00 H new ATOM 0 HG3 GLU A 13 6.416 -2.544 -2.152 1.00 0.00 H new ATOM 205 N GLY A 14 9.717 -4.796 0.366 1.00 0.00 N ATOM 206 CA GLY A 14 10.482 -6.073 0.250 1.00 0.00 C ATOM 207 C GLY A 14 11.841 -5.784 -0.390 1.00 0.00 C ATOM 208 O GLY A 14 12.877 -6.075 0.179 1.00 0.00 O ATOM 0 H GLY A 14 10.216 -4.037 0.829 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.617 -6.521 1.234 1.00 0.00 H new ATOM 0 HA3 GLY A 14 9.927 -6.791 -0.354 1.00 0.00 H new ATOM 212 N ASP A 15 11.843 -5.205 -1.565 1.00 0.00 N ATOM 213 CA ASP A 15 13.134 -4.883 -2.245 1.00 0.00 C ATOM 214 C ASP A 15 13.686 -3.548 -1.727 1.00 0.00 C ATOM 215 O ASP A 15 14.872 -3.407 -1.498 1.00 0.00 O ATOM 216 CB ASP A 15 12.791 -4.783 -3.734 1.00 0.00 C ATOM 217 CG ASP A 15 14.058 -4.994 -4.566 1.00 0.00 C ATOM 218 OD1 ASP A 15 14.394 -6.140 -4.818 1.00 0.00 O ATOM 219 OD2 ASP A 15 14.671 -4.007 -4.938 1.00 0.00 O ATOM 0 H ASP A 15 11.005 -4.941 -2.083 1.00 0.00 H new ATOM 0 HA ASP A 15 13.898 -5.638 -2.056 1.00 0.00 H new ATOM 0 HB2 ASP A 15 12.042 -5.531 -3.996 1.00 0.00 H new ATOM 0 HB3 ASP A 15 12.358 -3.807 -3.953 1.00 0.00 H new ATOM 224 N LYS A 16 12.830 -2.570 -1.540 1.00 0.00 N ATOM 225 CA LYS A 16 13.293 -1.241 -1.033 1.00 0.00 C ATOM 226 C LYS A 16 12.263 -0.658 -0.055 1.00 0.00 C ATOM 227 O LYS A 16 11.072 -0.812 -0.250 1.00 0.00 O ATOM 228 CB LYS A 16 13.408 -0.357 -2.277 1.00 0.00 C ATOM 229 CG LYS A 16 14.866 -0.315 -2.745 1.00 0.00 C ATOM 230 CD LYS A 16 14.968 -0.898 -4.158 1.00 0.00 C ATOM 231 CE LYS A 16 14.923 0.236 -5.188 1.00 0.00 C ATOM 232 NZ LYS A 16 15.808 -0.214 -6.301 1.00 0.00 N ATOM 0 H LYS A 16 11.828 -2.637 -1.718 1.00 0.00 H new ATOM 0 HA LYS A 16 14.238 -1.313 -0.495 1.00 0.00 H new ATOM 0 HB2 LYS A 16 12.772 -0.746 -3.072 1.00 0.00 H new ATOM 0 HB3 LYS A 16 13.058 0.651 -2.053 1.00 0.00 H new ATOM 0 HG2 LYS A 16 15.232 0.712 -2.737 1.00 0.00 H new ATOM 0 HG3 LYS A 16 15.495 -0.883 -2.060 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.895 -1.462 -4.263 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.149 -1.595 -4.334 1.00 0.00 H new ATOM 0 HE2 LYS A 16 13.906 0.410 -5.539 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.276 1.173 -4.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 15.827 0.513 -7.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.771 -0.364 -5.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 15.444 -1.104 -6.696 1.00 0.00 H new ATOM 246 N PRO A 17 12.758 -0.001 0.969 1.00 0.00 N ATOM 247 CA PRO A 17 11.864 0.615 1.985 1.00 0.00 C ATOM 248 C PRO A 17 11.159 1.843 1.400 1.00 0.00 C ATOM 249 O PRO A 17 11.759 2.637 0.698 1.00 0.00 O ATOM 250 CB PRO A 17 12.817 1.012 3.109 1.00 0.00 C ATOM 251 CG PRO A 17 14.150 1.173 2.449 1.00 0.00 C ATOM 252 CD PRO A 17 14.177 0.231 1.273 1.00 0.00 C ATOM 0 HA PRO A 17 11.073 -0.054 2.325 1.00 0.00 H new ATOM 0 HB2 PRO A 17 12.499 1.939 3.587 1.00 0.00 H new ATOM 0 HB3 PRO A 17 12.851 0.248 3.886 1.00 0.00 H new ATOM 0 HG2 PRO A 17 14.296 2.202 2.122 1.00 0.00 H new ATOM 0 HG3 PRO A 17 14.956 0.943 3.146 1.00 0.00 H new ATOM 0 HD2 PRO A 17 14.701 0.669 0.423 1.00 0.00 H new ATOM 0 HD3 PRO A 17 14.690 -0.699 1.519 1.00 0.00 H new ATOM 260 N CYS A 18 9.890 1.999 1.677 1.00 0.00 N ATOM 261 CA CYS A 18 9.140 3.171 1.130 1.00 0.00 C ATOM 262 C CYS A 18 8.064 3.639 2.119 1.00 0.00 C ATOM 263 O CYS A 18 7.834 3.021 3.142 1.00 0.00 O ATOM 264 CB CYS A 18 8.495 2.669 -0.170 1.00 0.00 C ATOM 265 SG CYS A 18 7.940 0.952 0.021 1.00 0.00 S ATOM 0 H CYS A 18 9.340 1.366 2.258 1.00 0.00 H new ATOM 0 HA CYS A 18 9.796 4.024 0.957 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.649 3.304 -0.433 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.211 2.737 -0.989 1.00 0.00 H new ATOM 270 N LYS A 19 7.401 4.727 1.812 1.00 0.00 N ATOM 271 CA LYS A 19 6.331 5.243 2.723 1.00 0.00 C ATOM 272 C LYS A 19 5.036 4.453 2.503 1.00 0.00 C ATOM 273 O LYS A 19 4.927 3.676 1.575 1.00 0.00 O ATOM 274 CB LYS A 19 6.139 6.710 2.328 1.00 0.00 C ATOM 275 CG LYS A 19 7.341 7.534 2.802 1.00 0.00 C ATOM 276 CD LYS A 19 7.347 8.890 2.089 1.00 0.00 C ATOM 277 CE LYS A 19 8.613 9.669 2.471 1.00 0.00 C ATOM 278 NZ LYS A 19 9.589 9.425 1.366 1.00 0.00 N ATOM 0 H LYS A 19 7.554 5.281 0.969 1.00 0.00 H new ATOM 0 HA LYS A 19 6.597 5.141 3.775 1.00 0.00 H new ATOM 0 HB2 LYS A 19 6.032 6.794 1.247 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.222 7.099 2.771 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.292 7.679 3.881 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.267 6.998 2.594 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.310 8.744 1.009 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.460 9.461 2.364 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.401 10.733 2.577 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.010 9.326 3.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 10.490 9.094 1.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.210 8.702 0.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.747 10.309 0.841 1.00 0.00 H new ATOM 292 N LYS A 20 4.052 4.641 3.345 1.00 0.00 N ATOM 293 CA LYS A 20 2.772 3.888 3.166 1.00 0.00 C ATOM 294 C LYS A 20 1.918 4.547 2.074 1.00 0.00 C ATOM 295 O LYS A 20 1.823 5.758 1.991 1.00 0.00 O ATOM 296 CB LYS A 20 2.070 3.932 4.531 1.00 0.00 C ATOM 297 CG LYS A 20 1.598 5.356 4.847 1.00 0.00 C ATOM 298 CD LYS A 20 0.094 5.470 4.577 1.00 0.00 C ATOM 299 CE LYS A 20 -0.615 6.003 5.826 1.00 0.00 C ATOM 300 NZ LYS A 20 -0.880 4.801 6.669 1.00 0.00 N ATOM 0 H LYS A 20 4.077 5.277 4.142 1.00 0.00 H new ATOM 0 HA LYS A 20 2.941 2.859 2.848 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.218 3.252 4.530 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.752 3.588 5.308 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.810 5.598 5.888 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.143 6.075 4.235 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.084 6.137 3.733 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.311 4.496 4.305 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.008 6.725 6.354 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.542 6.513 5.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.364 5.090 7.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.481 4.134 6.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.021 4.340 6.909 1.00 0.00 H new ATOM 314 N LYS A 21 1.306 3.755 1.229 1.00 0.00 N ATOM 315 CA LYS A 21 0.466 4.332 0.135 1.00 0.00 C ATOM 316 C LYS A 21 -0.978 4.536 0.612 1.00 0.00 C ATOM 317 O LYS A 21 -1.392 3.995 1.623 1.00 0.00 O ATOM 318 CB LYS A 21 0.531 3.311 -1.012 1.00 0.00 C ATOM 319 CG LYS A 21 -0.181 2.011 -0.612 1.00 0.00 C ATOM 320 CD LYS A 21 -1.228 1.652 -1.670 1.00 0.00 C ATOM 321 CE LYS A 21 -0.542 0.971 -2.861 1.00 0.00 C ATOM 322 NZ LYS A 21 -1.016 -0.443 -2.834 1.00 0.00 N ATOM 0 H LYS A 21 1.352 2.736 1.249 1.00 0.00 H new ATOM 0 HA LYS A 21 0.826 5.311 -0.181 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.066 3.728 -1.905 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.571 3.101 -1.262 1.00 0.00 H new ATOM 0 HG2 LYS A 21 0.544 1.203 -0.514 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.658 2.130 0.361 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.980 0.989 -1.242 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.748 2.551 -2.002 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.809 1.457 -3.799 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.543 1.024 -2.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.379 -1.034 -3.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.022 -0.789 -1.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -1.979 -0.494 -3.225 1.00 0.00 H new ATOM 336 N LYS A 22 -1.744 5.317 -0.109 1.00 0.00 N ATOM 337 CA LYS A 22 -3.163 5.568 0.292 1.00 0.00 C ATOM 338 C LYS A 22 -4.123 5.121 -0.818 1.00 0.00 C ATOM 339 O LYS A 22 -3.736 4.972 -1.963 1.00 0.00 O ATOM 340 CB LYS A 22 -3.255 7.085 0.523 1.00 0.00 C ATOM 341 CG LYS A 22 -3.078 7.839 -0.803 1.00 0.00 C ATOM 342 CD LYS A 22 -4.330 8.671 -1.094 1.00 0.00 C ATOM 343 CE LYS A 22 -4.805 8.400 -2.525 1.00 0.00 C ATOM 344 NZ LYS A 22 -6.222 8.862 -2.560 1.00 0.00 N ATOM 0 H LYS A 22 -1.447 5.793 -0.961 1.00 0.00 H new ATOM 0 HA LYS A 22 -3.442 5.008 1.185 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.220 7.334 0.965 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.489 7.399 1.232 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.203 8.487 -0.750 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.903 7.132 -1.614 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.119 8.420 -0.385 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.112 9.731 -0.967 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.197 8.940 -3.251 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.730 7.341 -2.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.540 8.932 -3.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.822 8.182 -2.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.294 9.795 -2.106 1.00 0.00 H new ATOM 358 N CYS A 23 -5.372 4.909 -0.484 1.00 0.00 N ATOM 359 CA CYS A 23 -6.366 4.474 -1.512 1.00 0.00 C ATOM 360 C CYS A 23 -7.427 5.562 -1.720 1.00 0.00 C ATOM 361 O CYS A 23 -7.452 6.559 -1.021 1.00 0.00 O ATOM 362 CB CYS A 23 -6.999 3.203 -0.939 1.00 0.00 C ATOM 363 SG CYS A 23 -6.541 1.787 -1.968 1.00 0.00 S ATOM 0 H CYS A 23 -5.746 5.019 0.458 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.905 4.295 -2.483 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -6.662 3.046 0.086 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -8.084 3.307 -0.906 1.00 0.00 H new ATOM 368 N LYS A 24 -8.301 5.379 -2.680 1.00 0.00 N ATOM 369 CA LYS A 24 -9.359 6.404 -2.940 1.00 0.00 C ATOM 370 C LYS A 24 -10.473 6.316 -1.888 1.00 0.00 C ATOM 371 O LYS A 24 -10.452 5.468 -1.013 1.00 0.00 O ATOM 372 CB LYS A 24 -9.907 6.072 -4.330 1.00 0.00 C ATOM 373 CG LYS A 24 -9.926 7.339 -5.187 1.00 0.00 C ATOM 374 CD LYS A 24 -10.622 7.043 -6.518 1.00 0.00 C ATOM 375 CE LYS A 24 -12.141 7.124 -6.332 1.00 0.00 C ATOM 376 NZ LYS A 24 -12.634 5.725 -6.489 1.00 0.00 N ATOM 0 H LYS A 24 -8.327 4.565 -3.294 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.961 7.417 -2.888 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -9.289 5.309 -4.804 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -10.913 5.661 -4.247 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.448 8.139 -4.661 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.908 7.686 -5.366 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -10.299 7.757 -7.276 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -10.341 6.052 -6.874 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -12.396 7.523 -5.350 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -12.593 7.785 -7.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -13.574 5.637 -6.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -12.698 5.491 -7.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.974 5.070 -6.023 1.00 0.00 H new ATOM 390 N GLY A 25 -11.446 7.194 -1.971 1.00 0.00 N ATOM 391 CA GLY A 25 -12.571 7.181 -0.986 1.00 0.00 C ATOM 392 C GLY A 25 -13.422 5.919 -1.173 1.00 0.00 C ATOM 393 O GLY A 25 -13.902 5.344 -0.214 1.00 0.00 O ATOM 0 H GLY A 25 -11.507 7.922 -2.683 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -12.176 7.215 0.029 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.190 8.069 -1.117 1.00 0.00 H new ATOM 397 N GLY A 26 -13.610 5.482 -2.397 1.00 0.00 N ATOM 398 CA GLY A 26 -14.429 4.255 -2.643 1.00 0.00 C ATOM 399 C GLY A 26 -13.533 3.008 -2.635 1.00 0.00 C ATOM 400 O GLY A 26 -13.831 2.024 -3.285 1.00 0.00 O ATOM 0 H GLY A 26 -13.231 5.923 -3.235 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -15.199 4.163 -1.877 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -14.941 4.337 -3.602 1.00 0.00 H new ATOM 404 N TRP A 27 -12.444 3.035 -1.903 1.00 0.00 N ATOM 405 CA TRP A 27 -11.539 1.847 -1.852 1.00 0.00 C ATOM 406 C TRP A 27 -11.422 1.335 -0.414 1.00 0.00 C ATOM 407 O TRP A 27 -11.890 1.962 0.520 1.00 0.00 O ATOM 408 CB TRP A 27 -10.183 2.352 -2.353 1.00 0.00 C ATOM 409 CG TRP A 27 -10.113 2.210 -3.840 1.00 0.00 C ATOM 410 CD1 TRP A 27 -10.785 2.978 -4.729 1.00 0.00 C ATOM 411 CD2 TRP A 27 -9.341 1.257 -4.625 1.00 0.00 C ATOM 412 NE1 TRP A 27 -10.472 2.559 -6.009 1.00 0.00 N ATOM 413 CE2 TRP A 27 -9.586 1.499 -5.997 1.00 0.00 C ATOM 414 CE3 TRP A 27 -8.462 0.215 -4.282 1.00 0.00 C ATOM 415 CZ2 TRP A 27 -8.977 0.735 -6.994 1.00 0.00 C ATOM 416 CZ3 TRP A 27 -7.848 -0.555 -5.282 1.00 0.00 C ATOM 417 CH2 TRP A 27 -8.105 -0.296 -6.635 1.00 0.00 C ATOM 0 H TRP A 27 -12.144 3.830 -1.339 1.00 0.00 H new ATOM 0 HA TRP A 27 -11.912 1.020 -2.457 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -10.045 3.396 -2.070 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -9.377 1.786 -1.885 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -11.456 3.786 -4.479 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -10.849 2.981 -6.858 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -8.258 0.006 -3.242 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -9.178 0.939 -8.035 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -7.173 -1.352 -5.007 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -7.630 -0.893 -7.399 1.00 0.00 H new ATOM 428 N LYS A 28 -10.800 0.199 -0.231 1.00 0.00 N ATOM 429 CA LYS A 28 -10.644 -0.366 1.141 1.00 0.00 C ATOM 430 C LYS A 28 -9.217 -0.887 1.337 1.00 0.00 C ATOM 431 O LYS A 28 -8.734 -1.700 0.570 1.00 0.00 O ATOM 432 CB LYS A 28 -11.655 -1.514 1.214 1.00 0.00 C ATOM 433 CG LYS A 28 -11.662 -2.109 2.626 1.00 0.00 C ATOM 434 CD LYS A 28 -12.430 -1.181 3.572 1.00 0.00 C ATOM 435 CE LYS A 28 -11.441 -0.417 4.458 1.00 0.00 C ATOM 436 NZ LYS A 28 -12.221 -0.024 5.666 1.00 0.00 N ATOM 0 H LYS A 28 -10.392 -0.364 -0.977 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.819 0.377 1.919 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -12.650 -1.151 0.957 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -11.399 -2.284 0.486 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.125 -3.096 2.613 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.640 -2.241 2.981 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -13.036 -0.480 2.998 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -13.115 -1.761 4.191 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.589 -1.041 4.726 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.046 0.458 3.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.607 0.504 6.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.022 0.576 5.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.579 -0.877 6.141 1.00 0.00 H new ATOM 450 N CYS A 29 -8.542 -0.427 2.360 1.00 0.00 N ATOM 451 CA CYS A 29 -7.147 -0.896 2.613 1.00 0.00 C ATOM 452 C CYS A 29 -7.170 -2.157 3.483 1.00 0.00 C ATOM 453 O CYS A 29 -7.577 -2.124 4.630 1.00 0.00 O ATOM 454 CB CYS A 29 -6.463 0.262 3.347 1.00 0.00 C ATOM 455 SG CYS A 29 -4.778 -0.218 3.808 1.00 0.00 S ATOM 0 H CYS A 29 -8.898 0.254 3.031 1.00 0.00 H new ATOM 0 HA CYS A 29 -6.621 -1.154 1.694 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -6.438 1.146 2.709 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -7.032 0.528 4.238 1.00 0.00 H new ATOM 460 N LYS A 30 -6.737 -3.268 2.942 1.00 0.00 N ATOM 461 CA LYS A 30 -6.728 -4.540 3.728 1.00 0.00 C ATOM 462 C LYS A 30 -5.493 -4.583 4.641 1.00 0.00 C ATOM 463 O LYS A 30 -4.945 -3.557 5.000 1.00 0.00 O ATOM 464 CB LYS A 30 -6.677 -5.659 2.679 1.00 0.00 C ATOM 465 CG LYS A 30 -7.991 -5.690 1.895 1.00 0.00 C ATOM 466 CD LYS A 30 -8.968 -6.659 2.566 1.00 0.00 C ATOM 467 CE LYS A 30 -10.323 -6.595 1.854 1.00 0.00 C ATOM 468 NZ LYS A 30 -11.060 -5.479 2.515 1.00 0.00 N ATOM 0 H LYS A 30 -6.388 -3.349 1.987 1.00 0.00 H new ATOM 0 HA LYS A 30 -7.601 -4.638 4.374 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -5.840 -5.496 1.999 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.510 -6.620 3.166 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -8.425 -4.691 1.854 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -7.805 -6.000 0.867 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.573 -7.674 2.528 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.086 -6.402 3.619 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -10.199 -6.408 0.787 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -10.864 -7.536 1.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -11.998 -5.376 2.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -11.170 -5.688 3.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -10.526 -4.594 2.400 1.00 0.00 H new ATOM 482 N PHE A 31 -5.053 -5.758 5.025 1.00 0.00 N ATOM 483 CA PHE A 31 -3.858 -5.858 5.921 1.00 0.00 C ATOM 484 C PHE A 31 -2.576 -5.501 5.153 1.00 0.00 C ATOM 485 O PHE A 31 -1.748 -4.754 5.638 1.00 0.00 O ATOM 486 CB PHE A 31 -3.817 -7.320 6.387 1.00 0.00 C ATOM 487 CG PHE A 31 -5.087 -7.661 7.137 1.00 0.00 C ATOM 488 CD1 PHE A 31 -5.548 -6.821 8.159 1.00 0.00 C ATOM 489 CD2 PHE A 31 -5.805 -8.817 6.806 1.00 0.00 C ATOM 490 CE1 PHE A 31 -6.724 -7.138 8.848 1.00 0.00 C ATOM 491 CE2 PHE A 31 -6.980 -9.134 7.497 1.00 0.00 C ATOM 492 CZ PHE A 31 -7.440 -8.294 8.517 1.00 0.00 C ATOM 0 H PHE A 31 -5.469 -6.650 4.757 1.00 0.00 H new ATOM 0 HA PHE A 31 -3.924 -5.167 6.762 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -3.704 -7.981 5.528 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -2.951 -7.481 7.029 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -4.996 -5.929 8.415 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -5.452 -9.464 6.017 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -7.079 -6.490 9.636 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -7.532 -10.027 7.243 1.00 0.00 H new ATOM 0 HZ PHE A 31 -8.348 -8.538 9.049 1.00 0.00 H new ATOM 502 N ASN A 32 -2.405 -6.032 3.965 1.00 0.00 N ATOM 503 CA ASN A 32 -1.173 -5.724 3.175 1.00 0.00 C ATOM 504 C ASN A 32 -1.515 -5.453 1.701 1.00 0.00 C ATOM 505 O ASN A 32 -0.699 -5.666 0.824 1.00 0.00 O ATOM 506 CB ASN A 32 -0.302 -6.977 3.302 1.00 0.00 C ATOM 507 CG ASN A 32 1.159 -6.568 3.508 1.00 0.00 C ATOM 508 OD1 ASN A 32 1.726 -6.809 4.554 1.00 0.00 O ATOM 509 ND2 ASN A 32 1.797 -5.955 2.546 1.00 0.00 N ATOM 0 H ASN A 32 -3.064 -6.664 3.510 1.00 0.00 H new ATOM 0 HA ASN A 32 -0.669 -4.830 3.542 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -0.642 -7.585 4.141 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -0.396 -7.590 2.405 1.00 0.00 H new ATOM 0 HD21 ASN A 32 2.771 -5.679 2.674 1.00 0.00 H new ATOM 0 HD22 ASN A 32 1.321 -5.752 1.667 1.00 0.00 H new ATOM 516 N MET A 33 -2.709 -4.986 1.419 1.00 0.00 N ATOM 517 CA MET A 33 -3.088 -4.705 -0.003 1.00 0.00 C ATOM 518 C MET A 33 -4.277 -3.735 -0.069 1.00 0.00 C ATOM 519 O MET A 33 -5.043 -3.614 0.866 1.00 0.00 O ATOM 520 CB MET A 33 -3.467 -6.070 -0.595 1.00 0.00 C ATOM 521 CG MET A 33 -4.680 -6.647 0.144 1.00 0.00 C ATOM 522 SD MET A 33 -4.872 -8.395 -0.285 1.00 0.00 S ATOM 523 CE MET A 33 -5.482 -8.153 -1.972 1.00 0.00 C ATOM 0 H MET A 33 -3.434 -4.788 2.109 1.00 0.00 H new ATOM 0 HA MET A 33 -2.274 -4.234 -0.554 1.00 0.00 H new ATOM 0 HB2 MET A 33 -3.694 -5.964 -1.656 1.00 0.00 H new ATOM 0 HB3 MET A 33 -2.624 -6.756 -0.516 1.00 0.00 H new ATOM 0 HG2 MET A 33 -4.549 -6.538 1.221 1.00 0.00 H new ATOM 0 HG3 MET A 33 -5.580 -6.094 -0.125 1.00 0.00 H new ATOM 0 HE1 MET A 33 -6.441 -8.657 -2.088 1.00 0.00 H new ATOM 0 HE2 MET A 33 -5.607 -7.087 -2.164 1.00 0.00 H new ATOM 0 HE3 MET A 33 -4.766 -8.568 -2.681 1.00 0.00 H new ATOM 533 N CYS A 34 -4.433 -3.047 -1.175 1.00 0.00 N ATOM 534 CA CYS A 34 -5.572 -2.085 -1.318 1.00 0.00 C ATOM 535 C CYS A 34 -6.564 -2.609 -2.363 1.00 0.00 C ATOM 536 O CYS A 34 -6.226 -2.777 -3.520 1.00 0.00 O ATOM 537 CB CYS A 34 -4.935 -0.773 -1.788 1.00 0.00 C ATOM 538 SG CYS A 34 -5.493 0.583 -0.727 1.00 0.00 S ATOM 0 H CYS A 34 -3.819 -3.110 -1.987 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.124 -1.952 -0.387 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.848 -0.852 -1.755 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -5.209 -0.574 -2.824 1.00 0.00 H new ATOM 543 N VAL A 35 -7.782 -2.874 -1.960 1.00 0.00 N ATOM 544 CA VAL A 35 -8.800 -3.396 -2.924 1.00 0.00 C ATOM 545 C VAL A 35 -10.003 -2.444 -2.992 1.00 0.00 C ATOM 546 O VAL A 35 -10.443 -1.916 -1.988 1.00 0.00 O ATOM 547 CB VAL A 35 -9.217 -4.759 -2.359 1.00 0.00 C ATOM 548 CG1 VAL A 35 -10.419 -5.299 -3.139 1.00 0.00 C ATOM 549 CG2 VAL A 35 -8.050 -5.745 -2.485 1.00 0.00 C ATOM 0 H VAL A 35 -8.116 -2.751 -1.004 1.00 0.00 H new ATOM 0 HA VAL A 35 -8.408 -3.480 -3.938 1.00 0.00 H new ATOM 0 HB VAL A 35 -9.488 -4.642 -1.310 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -10.711 -6.268 -2.733 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -11.253 -4.602 -3.051 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -10.150 -5.412 -4.189 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -8.347 -6.714 -2.083 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -7.779 -5.855 -3.535 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -7.193 -5.368 -1.927 1.00 0.00 H new ATOM 559 N LYS A 36 -10.538 -2.227 -4.169 1.00 0.00 N ATOM 560 CA LYS A 36 -11.717 -1.314 -4.306 1.00 0.00 C ATOM 561 C LYS A 36 -12.970 -1.977 -3.721 1.00 0.00 C ATOM 562 O LYS A 36 -13.337 -3.073 -4.101 1.00 0.00 O ATOM 563 CB LYS A 36 -11.881 -1.087 -5.813 1.00 0.00 C ATOM 564 CG LYS A 36 -12.666 0.207 -6.059 1.00 0.00 C ATOM 565 CD LYS A 36 -14.146 -0.121 -6.277 1.00 0.00 C ATOM 566 CE LYS A 36 -14.979 1.158 -6.150 1.00 0.00 C ATOM 567 NZ LYS A 36 -16.397 0.715 -6.278 1.00 0.00 N ATOM 0 H LYS A 36 -10.210 -2.642 -5.041 1.00 0.00 H new ATOM 0 HA LYS A 36 -11.573 -0.376 -3.770 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -10.903 -1.026 -6.290 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -12.403 -1.931 -6.263 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -12.554 0.879 -5.208 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -12.266 0.726 -6.930 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -14.289 -0.564 -7.262 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -14.478 -0.857 -5.545 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -14.804 1.648 -5.192 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -14.719 1.876 -6.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -17.027 1.539 -6.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -16.536 0.259 -7.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -16.619 0.038 -5.521 1.00 0.00 H new ATOM 581 N VAL A 37 -13.626 -1.317 -2.799 1.00 0.00 N ATOM 582 CA VAL A 37 -14.859 -1.902 -2.183 1.00 0.00 C ATOM 583 C VAL A 37 -16.116 -1.194 -2.715 1.00 0.00 C ATOM 584 O VAL A 37 -17.146 -1.844 -2.796 1.00 0.00 O ATOM 585 CB VAL A 37 -14.693 -1.688 -0.668 1.00 0.00 C ATOM 586 CG1 VAL A 37 -14.922 -0.215 -0.306 1.00 0.00 C ATOM 587 CG2 VAL A 37 -15.703 -2.560 0.088 1.00 0.00 C ATOM 588 OXT VAL A 37 -16.029 -0.018 -3.036 1.00 0.00 O ATOM 0 H VAL A 37 -13.361 -0.398 -2.445 1.00 0.00 H new ATOM 0 HA VAL A 37 -14.980 -2.958 -2.425 1.00 0.00 H new ATOM 0 HB VAL A 37 -13.678 -1.968 -0.385 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -14.801 -0.081 0.769 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -14.197 0.406 -0.833 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -15.931 0.079 -0.597 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -15.584 -2.407 1.161 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -16.715 -2.284 -0.208 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -15.528 -3.609 -0.151 1.00 0.00 H new TER 598 VAL A 37