USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 261 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 : X 1 ALA N :NH3+ 172:sc= -0.12 (180deg=-0.179) USER MOD Single : X 3 LYS NZ :NH3+ 151:sc= -0.245 (180deg=-1.33!) USER MOD Single : X 5 LYS NZ :NH3+ -157:sc= -0.0376 (180deg=-0.456) USER MOD Single : X 8 LYS NZ :NH3+ -158:sc= -0.0124 (180deg=-0.499) USER MOD Single : X 9 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.166) USER MOD Single : X 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : X 15 LYS NZ :NH3+ 162:sc= -0.084 (180deg=-0.623) USER MOD Single : X 16 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.403) USER MOD Single : X 17 LYS NZ :NH3+ 159:sc= -0.15 (180deg=-0.981) USER MOD Single : X 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA X 1 63.351 13.769 0.668 1.00 0.00 N ATOM 2 CA ALA X 1 63.771 12.477 1.199 1.00 0.00 C ATOM 3 C ALA X 1 64.419 11.635 0.104 1.00 0.00 C ATOM 4 O ALA X 1 64.640 10.438 0.282 1.00 0.00 O ATOM 5 CB ALA X 1 62.571 11.741 1.775 1.00 0.00 C ATOM 0 H1 ALA X 1 62.793 14.275 1.386 1.00 0.00 H new ATOM 0 H2 ALA X 1 64.190 14.332 0.421 1.00 0.00 H new ATOM 0 H3 ALA X 1 62.770 13.623 -0.182 1.00 0.00 H new ATOM 0 HA ALA X 1 64.503 12.645 1.989 1.00 0.00 H new ATOM 0 HB1 ALA X 1 62.891 10.777 2.170 1.00 0.00 H new ATOM 0 HB2 ALA X 1 62.131 12.334 2.577 1.00 0.00 H new ATOM 0 HB3 ALA X 1 61.830 11.584 0.991 1.00 0.00 H new ATOM 13 N TRP X 2 64.719 12.272 -1.025 1.00 0.00 N ATOM 14 CA TRP X 2 65.345 11.585 -2.154 1.00 0.00 C ATOM 15 C TRP X 2 64.347 10.648 -2.833 1.00 0.00 C ATOM 16 O TRP X 2 63.912 10.898 -3.956 1.00 0.00 O ATOM 17 CB TRP X 2 66.580 10.793 -1.684 1.00 0.00 C ATOM 18 CG TRP X 2 67.282 11.551 -0.602 1.00 0.00 C ATOM 19 CD1 TRP X 2 67.626 12.860 -0.666 1.00 0.00 C ATOM 20 CD2 TRP X 2 67.726 11.074 0.701 1.00 0.00 C ATOM 21 NE1 TRP X 2 68.256 13.219 0.514 1.00 0.00 N ATOM 22 CE2 TRP X 2 68.344 12.157 1.391 1.00 0.00 C ATOM 23 CE3 TRP X 2 67.656 9.815 1.351 1.00 0.00 C ATOM 24 CZ2 TRP X 2 68.875 11.997 2.683 1.00 0.00 C ATOM 25 CZ3 TRP X 2 68.189 9.651 2.652 1.00 0.00 C ATOM 26 CH2 TRP X 2 68.797 10.740 3.316 1.00 0.00 C ATOM 0 H TRP X 2 64.539 13.263 -1.183 1.00 0.00 H new ATOM 0 HA TRP X 2 65.664 12.336 -2.877 1.00 0.00 H new ATOM 0 HB2 TRP X 2 66.277 9.812 -1.317 1.00 0.00 H new ATOM 0 HB3 TRP X 2 67.257 10.625 -2.522 1.00 0.00 H new ATOM 0 HD1 TRP X 2 67.439 13.517 -1.502 1.00 0.00 H new ATOM 0 HE1 TRP X 2 68.612 14.154 0.711 1.00 0.00 H new ATOM 0 HE3 TRP X 2 67.194 8.977 0.850 1.00 0.00 H new ATOM 0 HZ2 TRP X 2 69.340 12.832 3.187 1.00 0.00 H new ATOM 0 HZ3 TRP X 2 68.131 8.689 3.139 1.00 0.00 H new ATOM 0 HH2 TRP X 2 69.202 10.609 4.309 1.00 0.00 H new ATOM 37 N LYS X 3 63.992 9.568 -2.143 1.00 0.00 N ATOM 38 CA LYS X 3 63.049 8.600 -2.689 1.00 0.00 C ATOM 39 C LYS X 3 61.642 9.188 -2.740 1.00 0.00 C ATOM 40 O LYS X 3 60.675 8.481 -3.026 1.00 0.00 O ATOM 41 CB LYS X 3 63.044 7.334 -1.827 1.00 0.00 C ATOM 42 CG LYS X 3 64.456 6.728 -1.800 1.00 0.00 C ATOM 43 CD LYS X 3 64.557 5.630 -0.723 1.00 0.00 C ATOM 44 CE LYS X 3 63.913 4.329 -1.221 1.00 0.00 C ATOM 45 NZ LYS X 3 64.577 3.894 -2.483 1.00 0.00 N ATOM 0 H LYS X 3 64.341 9.343 -1.211 1.00 0.00 H new ATOM 0 HA LYS X 3 63.361 8.350 -3.703 1.00 0.00 H new ATOM 0 HB2 LYS X 3 62.719 7.572 -0.814 1.00 0.00 H new ATOM 0 HB3 LYS X 3 62.334 6.611 -2.228 1.00 0.00 H new ATOM 0 HG2 LYS X 3 64.696 6.309 -2.777 1.00 0.00 H new ATOM 0 HG3 LYS X 3 65.189 7.510 -1.600 1.00 0.00 H new ATOM 0 HD2 LYS X 3 65.603 5.453 -0.473 1.00 0.00 H new ATOM 0 HD3 LYS X 3 64.063 5.961 0.190 1.00 0.00 H new ATOM 0 HE2 LYS X 3 64.006 3.552 -0.463 1.00 0.00 H new ATOM 0 HE3 LYS X 3 62.847 4.481 -1.392 1.00 0.00 H new ATOM 0 HZ1 LYS X 3 64.528 2.858 -2.562 1.00 0.00 H new ATOM 0 HZ2 LYS X 3 64.094 4.326 -3.296 1.00 0.00 H new ATOM 0 HZ3 LYS X 3 65.573 4.194 -2.472 1.00 0.00 H new ATOM 59 N GLU X 4 61.534 10.484 -2.463 1.00 0.00 N ATOM 60 CA GLU X 4 60.237 11.153 -2.482 1.00 0.00 C ATOM 61 C GLU X 4 59.249 10.431 -1.571 1.00 0.00 C ATOM 62 O GLU X 4 58.074 10.281 -1.908 1.00 0.00 O ATOM 63 CB GLU X 4 59.686 11.190 -3.908 1.00 0.00 C ATOM 64 CG GLU X 4 60.683 11.907 -4.822 1.00 0.00 C ATOM 65 CD GLU X 4 60.223 11.784 -6.276 1.00 0.00 C ATOM 66 OE1 GLU X 4 59.904 10.680 -6.684 1.00 0.00 O ATOM 67 OE2 GLU X 4 60.198 12.796 -6.956 1.00 0.00 O ATOM 0 H GLU X 4 62.321 11.087 -2.225 1.00 0.00 H new ATOM 0 HA GLU X 4 60.371 12.172 -2.120 1.00 0.00 H new ATOM 0 HB2 GLU X 4 59.511 10.176 -4.268 1.00 0.00 H new ATOM 0 HB3 GLU X 4 58.725 11.705 -3.925 1.00 0.00 H new ATOM 0 HG2 GLU X 4 60.759 12.957 -4.541 1.00 0.00 H new ATOM 0 HG3 GLU X 4 61.676 11.473 -4.706 1.00 0.00 H new ATOM 74 N LYS X 5 59.732 9.989 -0.414 1.00 0.00 N ATOM 75 CA LYS X 5 58.887 9.286 0.539 1.00 0.00 C ATOM 76 C LYS X 5 58.177 8.124 -0.134 1.00 0.00 C ATOM 77 O LYS X 5 57.110 7.698 0.309 1.00 0.00 O ATOM 78 CB LYS X 5 57.847 10.248 1.109 1.00 0.00 C ATOM 79 CG LYS X 5 58.555 11.415 1.800 1.00 0.00 C ATOM 80 CD LYS X 5 57.520 12.447 2.253 1.00 0.00 C ATOM 81 CE LYS X 5 58.194 13.486 3.152 1.00 0.00 C ATOM 82 NZ LYS X 5 58.554 12.858 4.455 1.00 0.00 N ATOM 0 H LYS X 5 60.701 10.106 -0.116 1.00 0.00 H new ATOM 0 HA LYS X 5 59.516 8.900 1.342 1.00 0.00 H new ATOM 0 HB2 LYS X 5 57.204 10.620 0.311 1.00 0.00 H new ATOM 0 HB3 LYS X 5 57.205 9.727 1.819 1.00 0.00 H new ATOM 0 HG2 LYS X 5 59.122 11.053 2.658 1.00 0.00 H new ATOM 0 HG3 LYS X 5 59.269 11.876 1.117 1.00 0.00 H new ATOM 0 HD2 LYS X 5 57.074 12.935 1.386 1.00 0.00 H new ATOM 0 HD3 LYS X 5 56.711 11.954 2.792 1.00 0.00 H new ATOM 0 HE2 LYS X 5 59.087 13.878 2.666 1.00 0.00 H new ATOM 0 HE3 LYS X 5 57.524 14.330 3.316 1.00 0.00 H new ATOM 0 HZ1 LYS X 5 58.640 13.595 5.184 1.00 0.00 H new ATOM 0 HZ2 LYS X 5 57.813 12.183 4.732 1.00 0.00 H new ATOM 0 HZ3 LYS X 5 59.460 12.357 4.360 1.00 0.00 H new ATOM 96 N ILE X 6 58.757 7.622 -1.222 1.00 0.00 N ATOM 97 CA ILE X 6 58.143 6.520 -1.955 1.00 0.00 C ATOM 98 C ILE X 6 56.678 6.858 -2.226 1.00 0.00 C ATOM 99 O ILE X 6 55.799 6.004 -2.124 1.00 0.00 O ATOM 100 CB ILE X 6 58.227 5.199 -1.148 1.00 0.00 C ATOM 101 CG1 ILE X 6 59.606 5.107 -0.479 1.00 0.00 C ATOM 102 CG2 ILE X 6 58.025 3.997 -2.084 1.00 0.00 C ATOM 103 CD1 ILE X 6 59.747 3.766 0.250 1.00 0.00 C ATOM 0 H ILE X 6 59.639 7.956 -1.611 1.00 0.00 H new ATOM 0 HA ILE X 6 58.680 6.382 -2.893 1.00 0.00 H new ATOM 0 HB ILE X 6 57.446 5.188 -0.388 1.00 0.00 H new ATOM 0 HG12 ILE X 6 60.391 5.207 -1.229 1.00 0.00 H new ATOM 0 HG13 ILE X 6 59.733 5.929 0.226 1.00 0.00 H new ATOM 0 HG21 ILE X 6 58.086 3.073 -1.508 1.00 0.00 H new ATOM 0 HG22 ILE X 6 57.046 4.066 -2.558 1.00 0.00 H new ATOM 0 HG23 ILE X 6 58.800 3.998 -2.850 1.00 0.00 H new ATOM 0 HD11 ILE X 6 60.728 3.710 0.721 1.00 0.00 H new ATOM 0 HD12 ILE X 6 58.973 3.683 1.013 1.00 0.00 H new ATOM 0 HD13 ILE X 6 59.641 2.950 -0.465 1.00 0.00 H new ATOM 115 N ARG X 7 56.439 8.133 -2.534 1.00 0.00 N ATOM 116 CA ARG X 7 55.092 8.632 -2.788 1.00 0.00 C ATOM 117 C ARG X 7 54.280 8.591 -1.507 1.00 0.00 C ATOM 118 O ARG X 7 53.184 8.032 -1.484 1.00 0.00 O ATOM 119 CB ARG X 7 54.371 7.809 -3.867 1.00 0.00 C ATOM 120 CG ARG X 7 55.290 7.597 -5.079 1.00 0.00 C ATOM 121 CD ARG X 7 55.806 8.946 -5.594 1.00 0.00 C ATOM 122 NE ARG X 7 56.312 8.782 -6.985 1.00 0.00 N ATOM 123 CZ ARG X 7 55.476 8.545 -7.960 1.00 0.00 C ATOM 124 NH1 ARG X 7 55.919 8.114 -9.110 1.00 0.00 N ATOM 125 NH2 ARG X 7 54.198 8.738 -7.785 1.00 0.00 N ATOM 0 H ARG X 7 57.168 8.842 -2.613 1.00 0.00 H new ATOM 0 HA ARG X 7 55.184 9.657 -3.146 1.00 0.00 H new ATOM 0 HB2 ARG X 7 54.070 6.845 -3.458 1.00 0.00 H new ATOM 0 HB3 ARG X 7 53.461 8.322 -4.178 1.00 0.00 H new ATOM 0 HG2 ARG X 7 56.130 6.960 -4.801 1.00 0.00 H new ATOM 0 HG3 ARG X 7 54.747 7.081 -5.871 1.00 0.00 H new ATOM 0 HD2 ARG X 7 55.007 9.687 -5.571 1.00 0.00 H new ATOM 0 HD3 ARG X 7 56.602 9.315 -4.947 1.00 0.00 H new ATOM 0 HE ARG X 7 57.311 8.855 -7.176 1.00 0.00 H new ATOM 0 HH11 ARG X 7 56.918 7.962 -9.247 1.00 0.00 H new ATOM 0 HH12 ARG X 7 55.266 7.929 -9.871 1.00 0.00 H new ATOM 0 HH21 ARG X 7 53.851 9.074 -6.887 1.00 0.00 H new ATOM 0 HH22 ARG X 7 53.545 8.553 -8.547 1.00 0.00 H new ATOM 139 N LYS X 8 54.821 9.175 -0.439 1.00 0.00 N ATOM 140 CA LYS X 8 54.113 9.177 0.830 1.00 0.00 C ATOM 141 C LYS X 8 53.904 7.783 1.341 1.00 0.00 C ATOM 142 O LYS X 8 54.675 6.869 1.048 1.00 0.00 O ATOM 143 CB LYS X 8 52.806 9.910 0.701 1.00 0.00 C ATOM 144 CG LYS X 8 53.015 11.228 -0.066 1.00 0.00 C ATOM 145 CD LYS X 8 54.114 12.068 0.605 1.00 0.00 C ATOM 146 CE LYS X 8 54.043 13.513 0.100 1.00 0.00 C ATOM 147 NZ LYS X 8 53.890 13.514 -1.382 1.00 0.00 N ATOM 0 H LYS X 8 55.728 9.642 -0.429 1.00 0.00 H new ATOM 0 HA LYS X 8 54.729 9.701 1.561 1.00 0.00 H new ATOM 0 HB2 LYS X 8 52.080 9.287 0.179 1.00 0.00 H new ATOM 0 HB3 LYS X 8 52.396 10.116 1.690 1.00 0.00 H new ATOM 0 HG2 LYS X 8 53.290 11.016 -1.099 1.00 0.00 H new ATOM 0 HG3 LYS X 8 52.083 11.792 -0.094 1.00 0.00 H new ATOM 0 HD2 LYS X 8 53.992 12.045 1.688 1.00 0.00 H new ATOM 0 HD3 LYS X 8 55.094 11.644 0.385 1.00 0.00 H new ATOM 0 HE2 LYS X 8 53.203 14.031 0.563 1.00 0.00 H new ATOM 0 HE3 LYS X 8 54.946 14.053 0.383 1.00 0.00 H new ATOM 0 HZ1 LYS X 8 54.208 14.428 -1.763 1.00 0.00 H new ATOM 0 HZ2 LYS X 8 54.464 12.750 -1.791 1.00 0.00 H new ATOM 0 HZ3 LYS X 8 52.890 13.365 -1.628 1.00 0.00 H new ATOM 161 N LYS X 9 52.848 7.627 2.096 1.00 0.00 N ATOM 162 CA LYS X 9 52.497 6.357 2.652 1.00 0.00 C ATOM 163 C LYS X 9 51.057 6.445 2.850 1.00 0.00 C ATOM 164 O LYS X 9 50.588 6.921 3.880 1.00 0.00 O ATOM 165 CB LYS X 9 53.254 6.070 3.960 1.00 0.00 C ATOM 166 CG LYS X 9 53.473 7.377 4.727 1.00 0.00 C ATOM 167 CD LYS X 9 53.994 7.061 6.131 1.00 0.00 C ATOM 168 CE LYS X 9 54.128 8.357 6.932 1.00 0.00 C ATOM 169 NZ LYS X 9 55.256 9.164 6.385 1.00 0.00 N ATOM 0 H LYS X 9 52.208 8.383 2.340 1.00 0.00 H new ATOM 0 HA LYS X 9 52.771 5.527 2.001 1.00 0.00 H new ATOM 0 HB2 LYS X 9 52.688 5.368 4.573 1.00 0.00 H new ATOM 0 HB3 LYS X 9 54.213 5.601 3.741 1.00 0.00 H new ATOM 0 HG2 LYS X 9 54.186 8.008 4.196 1.00 0.00 H new ATOM 0 HG3 LYS X 9 52.539 7.935 4.791 1.00 0.00 H new ATOM 0 HD2 LYS X 9 53.313 6.377 6.637 1.00 0.00 H new ATOM 0 HD3 LYS X 9 54.960 6.559 6.067 1.00 0.00 H new ATOM 0 HE2 LYS X 9 53.200 8.927 6.880 1.00 0.00 H new ATOM 0 HE3 LYS X 9 54.305 8.131 7.984 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 55.491 9.928 7.051 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 56.087 8.553 6.251 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 54.978 9.575 5.471 1.00 0.00 H new ATOM 183 N LEU X 10 50.335 6.123 1.782 1.00 0.00 N ATOM 184 CA LEU X 10 48.942 6.335 1.848 1.00 0.00 C ATOM 185 C LEU X 10 48.821 7.744 1.944 1.00 0.00 C ATOM 186 O LEU X 10 48.194 8.194 2.805 1.00 0.00 O ATOM 187 CB LEU X 10 48.287 5.553 3.008 1.00 0.00 C ATOM 188 CG LEU X 10 48.855 4.126 3.078 1.00 0.00 C ATOM 189 CD1 LEU X 10 48.259 3.405 4.287 1.00 0.00 C ATOM 190 CD2 LEU X 10 48.481 3.365 1.806 1.00 0.00 C ATOM 0 H LEU X 10 50.693 5.733 0.910 1.00 0.00 H new ATOM 0 HA LEU X 10 48.404 5.955 0.979 1.00 0.00 H new ATOM 0 HB2 LEU X 10 48.466 6.070 3.951 1.00 0.00 H new ATOM 0 HB3 LEU X 10 47.207 5.515 2.866 1.00 0.00 H new ATOM 0 HG LEU X 10 49.940 4.171 3.172 1.00 0.00 H new ATOM 0 HD11 LEU X 10 48.659 2.393 4.340 1.00 0.00 H new ATOM 0 HD12 LEU X 10 48.518 3.946 5.197 1.00 0.00 H new ATOM 0 HD13 LEU X 10 47.174 3.362 4.187 1.00 0.00 H new ATOM 0 HD21 LEU X 10 48.884 2.353 1.856 1.00 0.00 H new ATOM 0 HD22 LEU X 10 47.396 3.320 1.715 1.00 0.00 H new ATOM 0 HD23 LEU X 10 48.897 3.879 0.939 1.00 0.00 H new ATOM 202 N LYS X 11 49.484 8.436 0.989 1.00 0.00 N ATOM 203 CA LYS X 11 49.434 9.858 0.894 1.00 0.00 C ATOM 204 C LYS X 11 48.554 10.491 1.917 1.00 0.00 C ATOM 205 O LYS X 11 47.521 11.093 1.646 1.00 0.00 O ATOM 206 CB LYS X 11 49.192 10.320 -0.560 1.00 0.00 C ATOM 207 CG LYS X 11 50.205 9.704 -1.553 1.00 0.00 C ATOM 208 CD LYS X 11 49.625 9.688 -2.975 1.00 0.00 C ATOM 209 CE LYS X 11 50.645 9.076 -3.934 1.00 0.00 C ATOM 210 NZ LYS X 11 50.002 8.839 -5.258 1.00 0.00 N ATOM 0 H LYS X 11 50.062 7.994 0.274 1.00 0.00 H new ATOM 0 HA LYS X 11 50.422 10.237 1.155 1.00 0.00 H new ATOM 0 HB2 LYS X 11 48.181 10.047 -0.861 1.00 0.00 H new ATOM 0 HB3 LYS X 11 49.256 11.407 -0.608 1.00 0.00 H new ATOM 0 HG2 LYS X 11 51.132 10.278 -1.539 1.00 0.00 H new ATOM 0 HG3 LYS X 11 50.454 8.689 -1.244 1.00 0.00 H new ATOM 0 HD2 LYS X 11 48.700 9.112 -2.995 1.00 0.00 H new ATOM 0 HD3 LYS X 11 49.377 10.702 -3.289 1.00 0.00 H new ATOM 0 HE2 LYS X 11 51.500 9.743 -4.047 1.00 0.00 H new ATOM 0 HE3 LYS X 11 51.024 8.138 -3.529 1.00 0.00 H new ATOM 0 HZ1 LYS X 11 50.696 8.422 -5.911 1.00 0.00 H new ATOM 0 HZ2 LYS X 11 49.200 8.187 -5.143 1.00 0.00 H new ATOM 0 HZ3 LYS X 11 49.661 9.742 -5.645 1.00 0.00 H new ATOM 224 N ASN X 12 49.035 10.219 3.126 1.00 0.00 N ATOM 225 CA ASN X 12 48.397 10.607 4.377 1.00 0.00 C ATOM 226 C ASN X 12 47.354 9.545 4.708 1.00 0.00 C ATOM 227 O ASN X 12 47.219 9.089 5.843 1.00 0.00 O ATOM 228 CB ASN X 12 47.880 12.067 4.406 1.00 0.00 C ATOM 229 CG ASN X 12 49.037 13.027 4.718 1.00 0.00 C ATOM 230 OD1 ASN X 12 49.973 13.138 3.952 1.00 0.00 O ATOM 231 ND2 ASN X 12 49.008 13.726 5.819 1.00 0.00 N ATOM 0 H ASN X 12 49.906 9.707 3.265 1.00 0.00 H new ATOM 0 HA ASN X 12 49.139 10.633 5.175 1.00 0.00 H new ATOM 0 HB2 ASN X 12 47.433 12.323 3.445 1.00 0.00 H new ATOM 0 HB3 ASN X 12 47.098 12.170 5.158 1.00 0.00 H new ATOM 0 HD21 ASN X 12 49.772 14.366 6.037 1.00 0.00 H new ATOM 0 HD22 ASN X 12 48.222 13.632 6.462 1.00 0.00 H new ATOM 238 N GLU X 13 46.768 9.051 3.627 1.00 0.00 N ATOM 239 CA GLU X 13 45.887 7.911 3.634 1.00 0.00 C ATOM 240 C GLU X 13 45.635 7.493 2.166 1.00 0.00 C ATOM 241 O GLU X 13 44.707 6.727 1.942 1.00 0.00 O ATOM 242 CB GLU X 13 44.578 8.134 4.407 1.00 0.00 C ATOM 243 CG GLU X 13 44.007 6.791 4.903 1.00 0.00 C ATOM 244 CD GLU X 13 44.853 6.266 6.068 1.00 0.00 C ATOM 245 OE1 GLU X 13 45.137 7.042 6.964 1.00 0.00 O ATOM 246 OE2 GLU X 13 45.199 5.096 6.042 1.00 0.00 O ATOM 0 H GLU X 13 46.902 9.450 2.698 1.00 0.00 H new ATOM 0 HA GLU X 13 46.376 7.104 4.180 1.00 0.00 H new ATOM 0 HB2 GLU X 13 44.758 8.795 5.255 1.00 0.00 H new ATOM 0 HB3 GLU X 13 43.850 8.630 3.765 1.00 0.00 H new ATOM 0 HG2 GLU X 13 42.973 6.921 5.222 1.00 0.00 H new ATOM 0 HG3 GLU X 13 44.001 6.065 4.090 1.00 0.00 H new ATOM 253 N ILE X 14 46.482 7.995 1.157 1.00 0.00 N ATOM 254 CA ILE X 14 46.340 7.669 -0.254 1.00 0.00 C ATOM 255 C ILE X 14 46.088 8.971 -0.940 1.00 0.00 C ATOM 256 O ILE X 14 45.919 8.989 -2.148 1.00 0.00 O ATOM 257 CB ILE X 14 45.239 6.619 -0.615 1.00 0.00 C ATOM 258 CG1 ILE X 14 45.664 5.200 -0.134 1.00 0.00 C ATOM 259 CG2 ILE X 14 44.943 6.595 -2.136 1.00 0.00 C ATOM 260 CD1 ILE X 14 46.603 4.496 -1.143 1.00 0.00 C ATOM 0 H ILE X 14 47.259 8.627 1.351 1.00 0.00 H new ATOM 0 HA ILE X 14 47.252 7.170 -0.582 1.00 0.00 H new ATOM 0 HB ILE X 14 44.325 6.916 -0.101 1.00 0.00 H new ATOM 0 HG12 ILE X 14 46.165 5.280 0.831 1.00 0.00 H new ATOM 0 HG13 ILE X 14 44.775 4.589 0.019 1.00 0.00 H new ATOM 0 HG21 ILE X 14 44.173 5.853 -2.345 1.00 0.00 H new ATOM 0 HG22 ILE X 14 44.596 7.578 -2.455 1.00 0.00 H new ATOM 0 HG23 ILE X 14 45.852 6.338 -2.680 1.00 0.00 H new ATOM 0 HD11 ILE X 14 46.872 3.510 -0.763 1.00 0.00 H new ATOM 0 HD12 ILE X 14 46.094 4.389 -2.101 1.00 0.00 H new ATOM 0 HD13 ILE X 14 47.506 5.092 -1.277 1.00 0.00 H new ATOM 272 N LYS X 15 46.206 10.103 -0.159 1.00 0.00 N ATOM 273 CA LYS X 15 46.098 11.461 -0.773 1.00 0.00 C ATOM 274 C LYS X 15 45.561 12.464 0.082 1.00 0.00 C ATOM 275 O LYS X 15 44.428 12.350 0.503 1.00 0.00 O ATOM 276 CB LYS X 15 45.252 11.482 -2.038 1.00 0.00 C ATOM 277 CG LYS X 15 46.096 11.220 -3.328 1.00 0.00 C ATOM 278 CD LYS X 15 46.335 12.533 -4.092 1.00 0.00 C ATOM 279 CE LYS X 15 47.247 12.271 -5.292 1.00 0.00 C ATOM 280 NZ LYS X 15 46.632 11.234 -6.168 1.00 0.00 N ATOM 0 H LYS X 15 46.368 10.097 0.848 1.00 0.00 H new ATOM 0 HA LYS X 15 47.141 11.691 -0.992 1.00 0.00 H new ATOM 0 HB2 LYS X 15 44.469 10.727 -1.960 1.00 0.00 H new ATOM 0 HB3 LYS X 15 44.755 12.449 -2.123 1.00 0.00 H new ATOM 0 HG2 LYS X 15 47.052 10.770 -3.059 1.00 0.00 H new ATOM 0 HG3 LYS X 15 45.578 10.508 -3.970 1.00 0.00 H new ATOM 0 HD2 LYS X 15 45.385 12.948 -4.429 1.00 0.00 H new ATOM 0 HD3 LYS X 15 46.789 13.272 -3.432 1.00 0.00 H new ATOM 0 HE2 LYS X 15 47.400 13.192 -5.854 1.00 0.00 H new ATOM 0 HE3 LYS X 15 48.228 11.939 -4.951 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 47.072 11.270 -7.110 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 46.783 10.293 -5.751 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 45.611 11.414 -6.256 1.00 0.00 H new ATOM 294 N LYS X 16 46.359 13.533 0.320 1.00 0.00 N ATOM 295 CA LYS X 16 45.868 14.607 1.147 1.00 0.00 C ATOM 296 C LYS X 16 45.426 13.977 2.453 1.00 0.00 C ATOM 297 O LYS X 16 45.139 14.635 3.447 1.00 0.00 O ATOM 298 CB LYS X 16 44.661 15.125 0.404 1.00 0.00 C ATOM 299 CG LYS X 16 44.036 16.357 1.091 1.00 0.00 C ATOM 300 CD LYS X 16 44.761 17.654 0.650 1.00 0.00 C ATOM 301 CE LYS X 16 44.157 18.194 -0.655 1.00 0.00 C ATOM 302 NZ LYS X 16 42.881 18.902 -0.354 1.00 0.00 N ATOM 0 H LYS X 16 47.305 13.653 -0.042 1.00 0.00 H new ATOM 0 HA LYS X 16 46.593 15.396 1.344 1.00 0.00 H new ATOM 0 HB2 LYS X 16 44.948 15.386 -0.614 1.00 0.00 H new ATOM 0 HB3 LYS X 16 43.914 14.334 0.332 1.00 0.00 H new ATOM 0 HG2 LYS X 16 42.977 16.422 0.840 1.00 0.00 H new ATOM 0 HG3 LYS X 16 44.100 16.248 2.174 1.00 0.00 H new ATOM 0 HD2 LYS X 16 44.679 18.407 1.434 1.00 0.00 H new ATOM 0 HD3 LYS X 16 45.823 17.454 0.510 1.00 0.00 H new ATOM 0 HE2 LYS X 16 44.858 18.874 -1.139 1.00 0.00 H new ATOM 0 HE3 LYS X 16 43.976 17.375 -1.351 1.00 0.00 H new ATOM 0 HZ1 LYS X 16 42.629 19.518 -1.153 1.00 0.00 H new ATOM 0 HZ2 LYS X 16 42.125 18.205 -0.202 1.00 0.00 H new ATOM 0 HZ3 LYS X 16 42.998 19.479 0.504 1.00 0.00 H new ATOM 316 N LYS X 17 45.333 12.658 2.298 1.00 0.00 N ATOM 317 CA LYS X 17 44.868 11.674 3.293 1.00 0.00 C ATOM 318 C LYS X 17 43.700 10.835 2.708 1.00 0.00 C ATOM 319 O LYS X 17 42.787 10.669 3.415 1.00 0.00 O ATOM 320 CB LYS X 17 44.397 12.370 4.611 1.00 0.00 C ATOM 321 CG LYS X 17 44.325 11.382 5.777 1.00 0.00 C ATOM 322 CD LYS X 17 43.994 12.142 7.064 1.00 0.00 C ATOM 323 CE LYS X 17 43.960 11.165 8.241 1.00 0.00 C ATOM 324 NZ LYS X 17 45.239 10.403 8.293 1.00 0.00 N ATOM 0 H LYS X 17 45.596 12.212 1.419 1.00 0.00 H new ATOM 0 HA LYS X 17 45.709 11.022 3.530 1.00 0.00 H new ATOM 0 HB2 LYS X 17 45.084 13.179 4.861 1.00 0.00 H new ATOM 0 HB3 LYS X 17 43.417 12.821 4.455 1.00 0.00 H new ATOM 0 HG2 LYS X 17 43.565 10.626 5.582 1.00 0.00 H new ATOM 0 HG3 LYS X 17 45.275 10.858 5.884 1.00 0.00 H new ATOM 0 HD2 LYS X 17 44.739 12.917 7.243 1.00 0.00 H new ATOM 0 HD3 LYS X 17 43.031 12.643 6.966 1.00 0.00 H new ATOM 0 HE2 LYS X 17 43.810 11.708 9.174 1.00 0.00 H new ATOM 0 HE3 LYS X 17 43.120 10.479 8.133 1.00 0.00 H new ATOM 0 HZ1 LYS X 17 45.375 10.018 9.249 1.00 0.00 H new ATOM 0 HZ2 LYS X 17 45.206 9.622 7.607 1.00 0.00 H new ATOM 0 HZ3 LYS X 17 46.030 11.036 8.059 1.00 0.00 H new ATOM 338 N TRP X 18 43.795 10.363 1.406 1.00 0.00 N ATOM 339 CA TRP X 18 42.842 9.604 0.561 1.00 0.00 C ATOM 340 C TRP X 18 41.993 10.505 -0.166 1.00 0.00 C ATOM 341 O TRP X 18 40.809 10.310 -0.238 1.00 0.00 O ATOM 342 CB TRP X 18 42.123 8.309 1.078 1.00 0.00 C ATOM 343 CG TRP X 18 41.994 7.262 -0.004 1.00 0.00 C ATOM 344 CD1 TRP X 18 41.874 7.505 -1.334 1.00 0.00 C ATOM 345 CD2 TRP X 18 41.956 5.812 0.149 1.00 0.00 C ATOM 346 NE1 TRP X 18 41.775 6.297 -2.006 1.00 0.00 N ATOM 347 CE2 TRP X 18 41.819 5.224 -1.140 1.00 0.00 C ATOM 348 CE3 TRP X 18 42.031 4.951 1.275 1.00 0.00 C ATOM 349 CZ2 TRP X 18 41.757 3.829 -1.310 1.00 0.00 C ATOM 350 CZ3 TRP X 18 41.968 3.547 1.108 1.00 0.00 C ATOM 351 CH2 TRP X 18 41.832 2.988 -0.183 1.00 0.00 C ATOM 0 H TRP X 18 44.652 10.538 0.882 1.00 0.00 H new ATOM 0 HA TRP X 18 43.527 9.075 -0.101 1.00 0.00 H new ATOM 0 HB2 TRP X 18 42.681 7.895 1.918 1.00 0.00 H new ATOM 0 HB3 TRP X 18 41.132 8.569 1.451 1.00 0.00 H new ATOM 0 HD1 TRP X 18 41.858 8.482 -1.794 1.00 0.00 H new ATOM 0 HE1 TRP X 18 41.681 6.212 -3.018 1.00 0.00 H new ATOM 0 HE3 TRP X 18 42.137 5.370 2.265 1.00 0.00 H new ATOM 0 HZ2 TRP X 18 41.653 3.406 -2.298 1.00 0.00 H new ATOM 0 HZ3 TRP X 18 42.024 2.900 1.971 1.00 0.00 H new ATOM 0 HH2 TRP X 18 41.786 1.916 -0.305 1.00 0.00 H new ATOM 362 N ARG X 19 42.637 11.566 -0.721 1.00 0.00 N ATOM 363 CA ARG X 19 41.921 12.568 -1.418 1.00 0.00 C ATOM 364 C ARG X 19 41.229 13.211 -0.304 1.00 0.00 C ATOM 365 O ARG X 19 40.115 13.581 -0.345 1.00 0.00 O ATOM 366 CB ARG X 19 40.957 11.962 -2.384 1.00 0.00 C ATOM 367 CG ARG X 19 41.700 11.226 -3.527 1.00 0.00 C ATOM 368 CD ARG X 19 42.066 12.207 -4.652 1.00 0.00 C ATOM 369 NE ARG X 19 40.863 12.481 -5.488 1.00 0.00 N ATOM 370 CZ ARG X 19 40.837 13.522 -6.276 1.00 0.00 C ATOM 371 NH1 ARG X 19 41.858 13.781 -7.048 1.00 0.00 N ATOM 372 NH2 ARG X 19 39.793 14.305 -6.293 1.00 0.00 N ATOM 0 H ARG X 19 43.645 11.713 -0.678 1.00 0.00 H new ATOM 0 HA ARG X 19 42.531 13.238 -2.023 1.00 0.00 H new ATOM 0 HB2 ARG X 19 40.305 11.263 -1.861 1.00 0.00 H new ATOM 0 HB3 ARG X 19 40.319 12.741 -2.803 1.00 0.00 H new ATOM 0 HG2 ARG X 19 42.604 10.757 -3.138 1.00 0.00 H new ATOM 0 HG3 ARG X 19 41.071 10.428 -3.923 1.00 0.00 H new ATOM 0 HD2 ARG X 19 42.446 13.137 -4.228 1.00 0.00 H new ATOM 0 HD3 ARG X 19 42.862 11.789 -5.268 1.00 0.00 H new ATOM 0 HE ARG X 19 40.059 11.855 -5.445 1.00 0.00 H new ATOM 0 HH11 ARG X 19 42.675 13.170 -7.035 1.00 0.00 H new ATOM 0 HH12 ARG X 19 41.838 14.594 -7.664 1.00 0.00 H new ATOM 0 HH21 ARG X 19 38.995 14.104 -5.690 1.00 0.00 H new ATOM 0 HH22 ARG X 19 39.775 15.118 -6.909 1.00 0.00 H new ATOM 386 N LYS X 20 41.955 13.219 0.747 1.00 0.00 N ATOM 387 CA LYS X 20 41.530 13.707 1.974 1.00 0.00 C ATOM 388 C LYS X 20 41.094 12.632 2.846 1.00 0.00 C ATOM 389 O LYS X 20 40.893 12.880 4.023 1.00 0.00 O ATOM 390 CB LYS X 20 40.657 14.988 1.836 1.00 0.00 C ATOM 391 CG LYS X 20 40.944 16.036 2.958 1.00 0.00 C ATOM 392 CD LYS X 20 40.563 17.447 2.470 1.00 0.00 C ATOM 393 CE LYS X 20 40.462 18.404 3.661 1.00 0.00 C ATOM 394 NZ LYS X 20 40.145 19.776 3.169 1.00 0.00 N ATOM 0 H LYS X 20 42.911 12.863 0.762 1.00 0.00 H new ATOM 0 HA LYS X 20 42.370 14.115 2.537 1.00 0.00 H new ATOM 0 HB2 LYS X 20 40.840 15.444 0.863 1.00 0.00 H new ATOM 0 HB3 LYS X 20 39.604 14.710 1.865 1.00 0.00 H new ATOM 0 HG2 LYS X 20 40.376 15.786 3.854 1.00 0.00 H new ATOM 0 HG3 LYS X 20 41.999 16.009 3.231 1.00 0.00 H new ATOM 0 HD2 LYS X 20 41.309 17.810 1.764 1.00 0.00 H new ATOM 0 HD3 LYS X 20 39.612 17.413 1.939 1.00 0.00 H new ATOM 0 HE2 LYS X 20 39.688 18.065 4.349 1.00 0.00 H new ATOM 0 HE3 LYS X 20 41.400 18.412 4.215 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 40.076 20.427 3.977 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 40.898 20.098 2.528 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 39.239 19.761 2.658 1.00 0.00 H new ATOM 408 N ALA X 21 41.056 11.413 2.290 1.00 0.00 N ATOM 409 CA ALA X 21 40.670 10.203 3.165 1.00 0.00 C ATOM 410 C ALA X 21 39.429 9.750 2.638 1.00 0.00 C ATOM 411 O ALA X 21 38.479 9.487 3.376 1.00 0.00 O ATOM 412 CB ALA X 21 40.412 10.543 4.642 1.00 0.00 C ATOM 0 H ALA X 21 41.264 11.204 1.314 1.00 0.00 H new ATOM 0 HA ALA X 21 41.492 9.488 3.141 1.00 0.00 H new ATOM 0 HB1 ALA X 21 40.147 9.635 5.183 1.00 0.00 H new ATOM 0 HB2 ALA X 21 41.312 10.976 5.078 1.00 0.00 H new ATOM 0 HB3 ALA X 21 39.594 11.260 4.713 1.00 0.00 H new ATOM 418 N VAL X 22 39.339 9.918 1.337 1.00 0.00 N ATOM 419 CA VAL X 22 38.119 9.782 0.779 1.00 0.00 C ATOM 420 C VAL X 22 37.525 11.011 1.397 1.00 0.00 C ATOM 421 O VAL X 22 36.301 11.147 1.372 1.00 0.00 O ATOM 422 CB VAL X 22 37.330 8.484 1.181 1.00 0.00 C ATOM 423 CG1 VAL X 22 36.160 8.264 0.219 1.00 0.00 C ATOM 424 CG2 VAL X 22 38.269 7.268 1.122 1.00 0.00 C ATOM 0 H VAL X 22 40.107 10.143 0.704 1.00 0.00 H new ATOM 0 HA VAL X 22 38.113 9.687 -0.307 1.00 0.00 H new ATOM 0 HB VAL X 22 36.947 8.603 2.195 1.00 0.00 H new ATOM 0 HG11 VAL X 22 35.619 7.362 0.505 1.00 0.00 H new ATOM 0 HG12 VAL X 22 35.487 9.120 0.263 1.00 0.00 H new ATOM 0 HG13 VAL X 22 36.540 8.152 -0.797 1.00 0.00 H new ATOM 0 HG21 VAL X 22 37.719 6.370 1.401 1.00 0.00 H new ATOM 0 HG22 VAL X 22 38.656 7.156 0.109 1.00 0.00 H new ATOM 0 HG23 VAL X 22 39.099 7.415 1.814 1.00 0.00 H new ATOM 434 N ILE X 23 38.422 12.008 1.979 1.00 0.00 N ATOM 435 CA ILE X 23 37.625 13.169 2.525 1.00 0.00 C ATOM 436 C ILE X 23 37.370 14.014 1.330 1.00 0.00 C ATOM 437 O ILE X 23 36.588 14.965 1.341 1.00 0.00 O ATOM 438 CB ILE X 23 38.144 13.957 3.790 1.00 0.00 C ATOM 439 CG1 ILE X 23 37.613 13.264 5.089 1.00 0.00 C ATOM 440 CG2 ILE X 23 37.623 15.412 3.779 1.00 0.00 C ATOM 441 CD1 ILE X 23 38.561 13.519 6.274 1.00 0.00 C ATOM 0 H ILE X 23 39.439 12.010 2.053 1.00 0.00 H new ATOM 0 HA ILE X 23 36.727 12.777 3.003 1.00 0.00 H new ATOM 0 HB ILE X 23 39.234 13.958 3.767 1.00 0.00 H new ATOM 0 HG12 ILE X 23 36.618 13.641 5.326 1.00 0.00 H new ATOM 0 HG13 ILE X 23 37.516 12.192 4.920 1.00 0.00 H new ATOM 0 HG21 ILE X 23 37.992 15.937 4.660 1.00 0.00 H new ATOM 0 HG22 ILE X 23 37.975 15.918 2.880 1.00 0.00 H new ATOM 0 HG23 ILE X 23 36.533 15.408 3.789 1.00 0.00 H new ATOM 0 HD11 ILE X 23 38.170 13.027 7.165 1.00 0.00 H new ATOM 0 HD12 ILE X 23 39.548 13.119 6.043 1.00 0.00 H new ATOM 0 HD13 ILE X 23 38.637 14.591 6.455 1.00 0.00 H new ATOM 453 N ALA X 24 37.978 13.530 0.232 1.00 0.00 N ATOM 454 CA ALA X 24 37.767 14.098 -1.066 1.00 0.00 C ATOM 455 C ALA X 24 37.645 13.111 -2.088 1.00 0.00 C ATOM 456 O ALA X 24 36.950 13.246 -3.096 1.00 0.00 O ATOM 457 CB ALA X 24 38.685 15.238 -1.445 1.00 0.00 C ATOM 0 H ALA X 24 38.621 12.739 0.243 1.00 0.00 H new ATOM 0 HA ALA X 24 36.795 14.584 -0.977 1.00 0.00 H new ATOM 0 HB1 ALA X 24 38.435 15.589 -2.446 1.00 0.00 H new ATOM 0 HB2 ALA X 24 38.564 16.055 -0.733 1.00 0.00 H new ATOM 0 HB3 ALA X 24 39.719 14.893 -1.429 1.00 0.00 H new ATOM 463 N TRP X 25 38.255 12.140 -1.748 1.00 0.00 N ATOM 464 CA TRP X 25 38.199 10.911 -2.632 1.00 0.00 C ATOM 465 C TRP X 25 38.625 11.231 -4.068 1.00 0.00 C ATOM 466 O TRP X 25 38.659 12.397 -4.423 1.00 0.00 O ATOM 467 CB TRP X 25 36.758 10.377 -2.695 1.00 0.00 C ATOM 468 CG TRP X 25 36.722 9.093 -3.472 1.00 0.00 C ATOM 469 CD1 TRP X 25 37.483 7.993 -3.228 1.00 0.00 C ATOM 470 CD2 TRP X 25 35.889 8.762 -4.622 1.00 0.00 C ATOM 471 NE1 TRP X 25 37.167 7.013 -4.152 1.00 0.00 N ATOM 472 CE2 TRP X 25 36.193 7.433 -5.033 1.00 0.00 C ATOM 473 CE3 TRP X 25 34.903 9.481 -5.346 1.00 0.00 C ATOM 474 CZ2 TRP X 25 35.541 6.835 -6.128 1.00 0.00 C ATOM 475 CZ3 TRP X 25 34.245 8.883 -6.447 1.00 0.00 C ATOM 476 CH2 TRP X 25 34.564 7.563 -6.836 1.00 0.00 C ATOM 477 OXT TRP X 25 38.851 10.292 -4.814 1.00 0.00 O ATOM 0 H TRP X 25 38.821 12.058 -0.903 1.00 0.00 H new ATOM 0 HA TRP X 25 38.878 10.176 -2.201 1.00 0.00 H new ATOM 0 HB2 TRP X 25 36.377 10.213 -1.687 1.00 0.00 H new ATOM 0 HB3 TRP X 25 36.108 11.115 -3.165 1.00 0.00 H new ATOM 0 HD1 TRP X 25 38.216 7.899 -2.440 1.00 0.00 H new ATOM 0 HE1 TRP X 25 37.602 6.091 -4.178 1.00 0.00 H new ATOM 0 HE3 TRP X 25 34.653 10.491 -5.055 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 35.788 5.826 -6.423 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 33.496 9.438 -6.992 1.00 0.00 H new ATOM 0 HH2 TRP X 25 34.059 7.111 -7.677 1.00 0.00 H new TER 488 TRP X 25