USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 237 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 GLY N :NH3+ -170:sc= -0.0295 (180deg=-0.17) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.00693 USER MOD Single : A 7 GLN : amide:sc= -0.149 K(o=-0.15,f=-2.2) USER MOD Single : A 11 ASN : amide:sc= -0.0709 K(o=-0.071,f=-0.62) USER MOD Single : A 20 GLN : amide:sc= -0.0341 X(o=-0.034,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.036 -0.851 -2.431 1.00 0.00 N ATOM 2 CA GLY A 1 0.098 0.145 -1.378 1.00 0.00 C ATOM 3 C GLY A 1 1.281 1.080 -1.534 1.00 0.00 C ATOM 4 O GLY A 1 1.259 2.207 -1.040 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.873 -1.354 -2.380 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.121 -0.384 -3.356 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.815 -1.530 -2.313 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.824 0.727 -1.378 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.159 -0.356 -0.412 1.00 0.00 H new ATOM 10 N ALA A 2 2.317 0.611 -2.221 1.00 0.00 N ATOM 11 CA ALA A 2 3.514 1.414 -2.440 1.00 0.00 C ATOM 12 C ALA A 2 3.179 2.715 -3.160 1.00 0.00 C ATOM 13 O ALA A 2 3.803 3.748 -2.919 1.00 0.00 O ATOM 14 CB ALA A 2 4.543 0.620 -3.232 1.00 0.00 C ATOM 0 H ALA A 2 2.352 -0.320 -2.635 1.00 0.00 H new ATOM 0 HA ALA A 2 3.935 1.667 -1.467 1.00 0.00 H new ATOM 0 HB1 ALA A 2 5.432 1.231 -3.389 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.814 -0.279 -2.678 1.00 0.00 H new ATOM 0 HB3 ALA A 2 4.121 0.339 -4.197 1.00 0.00 H new ATOM 20 N MET A 3 2.189 2.658 -4.045 1.00 0.00 N ATOM 21 CA MET A 3 1.770 3.834 -4.800 1.00 0.00 C ATOM 22 C MET A 3 0.874 4.732 -3.954 1.00 0.00 C ATOM 23 O MET A 3 1.010 5.955 -3.973 1.00 0.00 O ATOM 24 CB MET A 3 1.034 3.413 -6.074 1.00 0.00 C ATOM 25 CG MET A 3 1.960 3.130 -7.245 1.00 0.00 C ATOM 26 SD MET A 3 2.699 1.487 -7.165 1.00 0.00 S ATOM 27 CE MET A 3 1.612 0.573 -8.258 1.00 0.00 C ATOM 0 H MET A 3 1.662 1.811 -4.257 1.00 0.00 H new ATOM 0 HA MET A 3 2.663 4.396 -5.074 1.00 0.00 H new ATOM 0 HB2 MET A 3 0.443 2.521 -5.865 1.00 0.00 H new ATOM 0 HB3 MET A 3 0.334 4.200 -6.356 1.00 0.00 H new ATOM 0 HG2 MET A 3 1.402 3.228 -8.176 1.00 0.00 H new ATOM 0 HG3 MET A 3 2.751 3.879 -7.267 1.00 0.00 H new ATOM 0 HE1 MET A 3 1.940 -0.465 -8.313 1.00 0.00 H new ATOM 0 HE2 MET A 3 0.593 0.612 -7.873 1.00 0.00 H new ATOM 0 HE3 MET A 3 1.641 1.016 -9.254 1.00 0.00 H new ATOM 37 N ALA A 4 -0.042 4.117 -3.213 1.00 0.00 N ATOM 38 CA ALA A 4 -0.959 4.862 -2.359 1.00 0.00 C ATOM 39 C ALA A 4 -0.201 5.799 -1.424 1.00 0.00 C ATOM 40 O ALA A 4 -0.707 6.854 -1.041 1.00 0.00 O ATOM 41 CB ALA A 4 -1.830 3.905 -1.559 1.00 0.00 C ATOM 0 H ALA A 4 -0.169 3.105 -3.187 1.00 0.00 H new ATOM 0 HA ALA A 4 -1.599 5.470 -2.998 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -2.510 4.475 -0.926 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.407 3.281 -2.242 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.198 3.272 -0.936 1.00 0.00 H new ATOM 47 N THR A 5 1.015 5.405 -1.059 1.00 0.00 N ATOM 48 CA THR A 5 1.842 6.209 -0.167 1.00 0.00 C ATOM 49 C THR A 5 2.180 7.556 -0.796 1.00 0.00 C ATOM 50 O THR A 5 2.375 8.548 -0.093 1.00 0.00 O ATOM 51 CB THR A 5 3.151 5.481 0.193 1.00 0.00 C ATOM 52 OG1 THR A 5 2.900 4.082 0.373 1.00 0.00 O ATOM 53 CG2 THR A 5 3.760 6.059 1.461 1.00 0.00 C ATOM 0 H THR A 5 1.449 4.535 -1.367 1.00 0.00 H new ATOM 0 HA THR A 5 1.262 6.370 0.742 1.00 0.00 H new ATOM 0 HB THR A 5 3.856 5.621 -0.626 1.00 0.00 H new ATOM 0 HG1 THR A 5 3.737 3.626 0.600 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.683 5.529 1.695 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.977 7.117 1.311 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.057 5.946 2.286 1.00 0.00 H new ATOM 61 N ARG A 6 2.246 7.585 -2.123 1.00 0.00 N ATOM 62 CA ARG A 6 2.560 8.811 -2.845 1.00 0.00 C ATOM 63 C ARG A 6 1.409 9.808 -2.751 1.00 0.00 C ATOM 64 O ARG A 6 1.579 10.921 -2.254 1.00 0.00 O ATOM 65 CB ARG A 6 2.861 8.501 -4.313 1.00 0.00 C ATOM 66 CG ARG A 6 3.800 9.502 -4.967 1.00 0.00 C ATOM 67 CD ARG A 6 3.623 9.527 -6.477 1.00 0.00 C ATOM 68 NE ARG A 6 4.152 10.752 -7.070 1.00 0.00 N ATOM 69 CZ ARG A 6 5.450 11.000 -7.211 1.00 0.00 C ATOM 70 NH1 ARG A 6 6.346 10.111 -6.805 1.00 0.00 N ATOM 71 NH2 ARG A 6 5.853 12.138 -7.760 1.00 0.00 N ATOM 0 H ARG A 6 2.086 6.773 -2.720 1.00 0.00 H new ATOM 0 HA ARG A 6 3.442 9.257 -2.386 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.299 7.505 -4.383 1.00 0.00 H new ATOM 0 HB3 ARG A 6 1.924 8.477 -4.870 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.614 10.496 -4.561 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.832 9.247 -4.725 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.127 8.665 -6.915 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.564 9.435 -6.719 1.00 0.00 H new ATOM 0 HE ARG A 6 3.489 11.456 -7.394 1.00 0.00 H new ATOM 0 HH11 ARG A 6 6.040 9.234 -6.383 1.00 0.00 H new ATOM 0 HH12 ARG A 6 7.342 10.304 -6.914 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.167 12.824 -8.074 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.849 12.327 -7.868 1.00 0.00 H new ATOM 85 N GLN A 7 0.239 9.400 -3.232 1.00 0.00 N ATOM 86 CA GLN A 7 -0.940 10.258 -3.203 1.00 0.00 C ATOM 87 C GLN A 7 -1.285 10.660 -1.773 1.00 0.00 C ATOM 88 O GLN A 7 -1.885 11.709 -1.540 1.00 0.00 O ATOM 89 CB GLN A 7 -2.131 9.547 -3.847 1.00 0.00 C ATOM 90 CG GLN A 7 -3.327 10.455 -4.083 1.00 0.00 C ATOM 91 CD GLN A 7 -3.028 11.572 -5.063 1.00 0.00 C ATOM 92 OE1 GLN A 7 -2.959 12.742 -4.686 1.00 0.00 O ATOM 93 NE2 GLN A 7 -2.848 11.216 -6.329 1.00 0.00 N ATOM 0 H GLN A 7 0.082 8.481 -3.646 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.715 11.161 -3.771 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.817 9.119 -4.799 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.436 8.717 -3.210 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.161 9.861 -4.458 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.644 10.886 -3.133 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.914 10.234 -6.597 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -2.643 11.924 -7.034 1.00 0.00 H new ATOM 102 N ALA A 8 -0.902 9.819 -0.818 1.00 0.00 N ATOM 103 CA ALA A 8 -1.170 10.088 0.590 1.00 0.00 C ATOM 104 C ALA A 8 -0.639 11.458 0.997 1.00 0.00 C ATOM 105 O ALA A 8 -1.224 12.134 1.843 1.00 0.00 O ATOM 106 CB ALA A 8 -0.556 9.001 1.460 1.00 0.00 C ATOM 0 H ALA A 8 -0.405 8.946 -0.993 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.250 10.088 0.736 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.763 9.214 2.509 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.986 8.036 1.194 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.522 8.974 1.302 1.00 0.00 H new ATOM 112 N ARG A 9 0.473 11.861 0.391 1.00 0.00 N ATOM 113 CA ARG A 9 1.083 13.150 0.693 1.00 0.00 C ATOM 114 C ARG A 9 0.105 14.290 0.428 1.00 0.00 C ATOM 115 O ARG A 9 -0.102 15.155 1.280 1.00 0.00 O ATOM 116 CB ARG A 9 2.350 13.346 -0.142 1.00 0.00 C ATOM 117 CG ARG A 9 3.596 12.748 0.491 1.00 0.00 C ATOM 118 CD ARG A 9 3.681 11.250 0.245 1.00 0.00 C ATOM 119 NE ARG A 9 4.847 10.654 0.892 1.00 0.00 N ATOM 120 CZ ARG A 9 6.089 10.795 0.443 1.00 0.00 C ATOM 121 NH1 ARG A 9 6.325 11.508 -0.650 1.00 0.00 N ATOM 122 NH2 ARG A 9 7.098 10.222 1.087 1.00 0.00 N ATOM 0 H ARG A 9 0.970 11.313 -0.312 1.00 0.00 H new ATOM 0 HA ARG A 9 1.347 13.160 1.750 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.201 12.897 -1.124 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.509 14.413 -0.300 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.482 13.236 0.084 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.590 12.942 1.564 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.776 10.770 0.616 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.725 11.061 -0.828 1.00 0.00 H new ATOM 0 HE ARG A 9 4.699 10.099 1.735 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.552 11.950 -1.148 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.280 11.615 -0.993 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.920 9.673 1.928 1.00 0.00 H new ATOM 0 HH22 ARG A 9 8.051 10.331 0.741 1.00 0.00 H new ATOM 136 N ARG A 10 -0.494 14.286 -0.758 1.00 0.00 N ATOM 137 CA ARG A 10 -1.450 15.320 -1.136 1.00 0.00 C ATOM 138 C ARG A 10 -2.716 15.225 -0.290 1.00 0.00 C ATOM 139 O ARG A 10 -3.277 16.240 0.121 1.00 0.00 O ATOM 140 CB ARG A 10 -1.804 15.200 -2.619 1.00 0.00 C ATOM 141 CG ARG A 10 -0.590 15.140 -3.532 1.00 0.00 C ATOM 142 CD ARG A 10 -0.955 15.483 -4.968 1.00 0.00 C ATOM 143 NE ARG A 10 -0.877 16.918 -5.225 1.00 0.00 N ATOM 144 CZ ARG A 10 -0.843 17.446 -6.443 1.00 0.00 C ATOM 145 NH1 ARG A 10 -0.882 16.660 -7.511 1.00 0.00 N ATOM 146 NH2 ARG A 10 -0.772 18.762 -6.596 1.00 0.00 N ATOM 0 H ARG A 10 -0.334 13.578 -1.474 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.987 16.290 -0.958 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.405 14.303 -2.769 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.422 16.050 -2.906 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.171 15.833 -3.173 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.154 14.142 -3.495 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.285 14.956 -5.648 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.965 15.131 -5.179 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.847 17.550 -4.425 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.938 15.648 -7.398 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.856 17.068 -8.446 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.743 19.370 -5.777 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.746 19.166 -7.532 1.00 0.00 H new ATOM 160 N ASN A 11 -3.161 13.999 -0.035 1.00 0.00 N ATOM 161 CA ASN A 11 -4.362 13.771 0.760 1.00 0.00 C ATOM 162 C ASN A 11 -4.216 14.378 2.152 1.00 0.00 C ATOM 163 O ASN A 11 -5.169 14.927 2.705 1.00 0.00 O ATOM 164 CB ASN A 11 -4.649 12.273 0.872 1.00 0.00 C ATOM 165 CG ASN A 11 -5.317 11.717 -0.371 1.00 0.00 C ATOM 166 OD1 ASN A 11 -6.216 12.340 -0.937 1.00 0.00 O ATOM 167 ND2 ASN A 11 -4.879 10.540 -0.802 1.00 0.00 N ATOM 0 H ASN A 11 -2.708 13.148 -0.368 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.198 14.257 0.257 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -3.715 11.739 1.049 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.288 12.092 1.736 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.290 10.116 -1.634 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.132 10.059 -0.301 1.00 0.00 H new ATOM 174 N ARG A 12 -3.015 14.275 2.713 1.00 0.00 N ATOM 175 CA ARG A 12 -2.744 14.813 4.041 1.00 0.00 C ATOM 176 C ARG A 12 -2.957 16.323 4.069 1.00 0.00 C ATOM 177 O ARG A 12 -3.406 16.878 5.073 1.00 0.00 O ATOM 178 CB ARG A 12 -1.312 14.481 4.466 1.00 0.00 C ATOM 179 CG ARG A 12 -1.035 14.751 5.935 1.00 0.00 C ATOM 180 CD ARG A 12 -1.672 13.696 6.826 1.00 0.00 C ATOM 181 NE ARG A 12 -1.479 13.988 8.244 1.00 0.00 N ATOM 182 CZ ARG A 12 -2.186 14.894 8.910 1.00 0.00 C ATOM 183 NH1 ARG A 12 -3.126 15.593 8.290 1.00 0.00 N ATOM 184 NH2 ARG A 12 -1.952 15.102 10.200 1.00 0.00 N ATOM 0 H ARG A 12 -2.215 13.824 2.269 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.440 14.352 4.742 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.114 13.430 4.255 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.618 15.064 3.861 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.041 14.771 6.106 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.419 15.735 6.204 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.739 13.635 6.610 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.244 12.720 6.595 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.762 13.468 8.750 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.308 15.436 7.299 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.667 16.288 8.804 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.229 14.566 10.680 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.495 15.798 10.711 1.00 0.00 H new ATOM 198 N ARG A 13 -2.631 16.983 2.963 1.00 0.00 N ATOM 199 CA ARG A 13 -2.785 18.429 2.862 1.00 0.00 C ATOM 200 C ARG A 13 -4.252 18.809 2.684 1.00 0.00 C ATOM 201 O ARG A 13 -4.709 19.824 3.209 1.00 0.00 O ATOM 202 CB ARG A 13 -1.962 18.971 1.692 1.00 0.00 C ATOM 203 CG ARG A 13 -0.493 18.584 1.750 1.00 0.00 C ATOM 204 CD ARG A 13 0.225 19.293 2.888 1.00 0.00 C ATOM 205 NE ARG A 13 1.654 19.440 2.625 1.00 0.00 N ATOM 206 CZ ARG A 13 2.503 20.007 3.476 1.00 0.00 C ATOM 207 NH1 ARG A 13 2.068 20.477 4.637 1.00 0.00 N ATOM 208 NH2 ARG A 13 3.789 20.104 3.165 1.00 0.00 N ATOM 0 H ARG A 13 -2.258 16.539 2.124 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.422 18.873 3.789 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.389 18.605 0.758 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.042 20.058 1.675 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.405 17.505 1.878 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.012 18.833 0.804 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.219 20.277 3.040 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.082 18.733 3.812 1.00 0.00 H new ATOM 0 HE ARG A 13 2.020 19.089 1.740 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.080 20.404 4.879 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.722 20.912 5.288 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.126 19.743 2.273 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.440 20.539 3.818 1.00 0.00 H new ATOM 222 N ARG A 14 -4.985 17.986 1.940 1.00 0.00 N ATOM 223 CA ARG A 14 -6.400 18.236 1.692 1.00 0.00 C ATOM 224 C ARG A 14 -7.206 18.127 2.982 1.00 0.00 C ATOM 225 O ARG A 14 -8.242 18.774 3.136 1.00 0.00 O ATOM 226 CB ARG A 14 -6.940 17.249 0.655 1.00 0.00 C ATOM 227 CG ARG A 14 -8.381 17.515 0.254 1.00 0.00 C ATOM 228 CD ARG A 14 -8.829 16.586 -0.863 1.00 0.00 C ATOM 229 NE ARG A 14 -10.190 16.877 -1.305 1.00 0.00 N ATOM 230 CZ ARG A 14 -10.496 17.857 -2.147 1.00 0.00 C ATOM 231 NH1 ARG A 14 -9.542 18.637 -2.636 1.00 0.00 N ATOM 232 NH2 ARG A 14 -11.759 18.060 -2.501 1.00 0.00 N ATOM 0 H ARG A 14 -4.622 17.141 1.499 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.502 19.250 1.306 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.311 17.289 -0.234 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.864 16.238 1.054 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -9.031 17.385 1.120 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.485 18.551 -0.069 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.146 16.679 -1.707 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.773 15.553 -0.520 1.00 0.00 H new ATOM 0 HE ARG A 14 -10.948 16.295 -0.947 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.570 18.485 -2.366 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.780 19.389 -3.283 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -12.496 17.463 -2.126 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -11.993 18.813 -3.148 1.00 0.00 H new ATOM 246 N ARG A 15 -6.724 17.303 3.907 1.00 0.00 N ATOM 247 CA ARG A 15 -7.400 17.107 5.184 1.00 0.00 C ATOM 248 C ARG A 15 -7.567 18.434 5.920 1.00 0.00 C ATOM 249 O ARG A 15 -8.686 18.858 6.208 1.00 0.00 O ATOM 250 CB ARG A 15 -6.617 16.124 6.055 1.00 0.00 C ATOM 251 CG ARG A 15 -7.300 15.801 7.374 1.00 0.00 C ATOM 252 CD ARG A 15 -8.321 14.686 7.215 1.00 0.00 C ATOM 253 NE ARG A 15 -8.996 14.378 8.473 1.00 0.00 N ATOM 254 CZ ARG A 15 -9.625 13.232 8.708 1.00 0.00 C ATOM 255 NH1 ARG A 15 -9.664 12.290 7.776 1.00 0.00 N ATOM 256 NH2 ARG A 15 -10.215 13.026 9.879 1.00 0.00 N ATOM 0 H ARG A 15 -5.868 16.760 3.796 1.00 0.00 H new ATOM 0 HA ARG A 15 -8.389 16.695 4.983 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -6.465 15.199 5.498 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.630 16.539 6.259 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.551 15.508 8.110 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -7.792 16.694 7.758 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -9.060 14.975 6.468 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -7.824 13.790 6.841 1.00 0.00 H new ATOM 0 HE ARG A 15 -8.984 15.081 9.212 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -9.210 12.444 6.876 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -10.148 11.411 7.959 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -10.186 13.748 10.599 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -10.698 12.146 10.059 1.00 0.00 H new ATOM 270 N TRP A 16 -6.448 19.082 6.220 1.00 0.00 N ATOM 271 CA TRP A 16 -6.470 20.360 6.923 1.00 0.00 C ATOM 272 C TRP A 16 -7.239 21.407 6.125 1.00 0.00 C ATOM 273 O TRP A 16 -7.876 22.292 6.697 1.00 0.00 O ATOM 274 CB TRP A 16 -5.044 20.847 7.184 1.00 0.00 C ATOM 275 CG TRP A 16 -4.450 20.297 8.445 1.00 0.00 C ATOM 276 CD1 TRP A 16 -3.414 19.413 8.546 1.00 0.00 C ATOM 277 CD2 TRP A 16 -4.859 20.594 9.785 1.00 0.00 C ATOM 278 NE1 TRP A 16 -3.154 19.142 9.868 1.00 0.00 N ATOM 279 CE2 TRP A 16 -4.026 19.855 10.648 1.00 0.00 C ATOM 280 CE3 TRP A 16 -5.845 21.414 10.340 1.00 0.00 C ATOM 281 CZ2 TRP A 16 -4.153 19.912 12.034 1.00 0.00 C ATOM 282 CZ3 TRP A 16 -5.970 21.469 11.715 1.00 0.00 C ATOM 283 CH2 TRP A 16 -5.127 20.723 12.549 1.00 0.00 C ATOM 0 H TRP A 16 -5.514 18.744 5.988 1.00 0.00 H new ATOM 0 HA TRP A 16 -6.976 20.212 7.877 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -4.412 20.567 6.341 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -5.043 21.936 7.235 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -2.878 18.989 7.710 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -2.429 18.512 10.213 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -6.498 21.995 9.705 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -3.506 19.336 12.679 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -6.730 22.098 12.154 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -5.248 20.789 13.620 1.00 0.00 H new ATOM 294 N ARG A 17 -7.176 21.301 4.802 1.00 0.00 N ATOM 295 CA ARG A 17 -7.867 22.240 3.926 1.00 0.00 C ATOM 296 C ARG A 17 -9.380 22.106 4.071 1.00 0.00 C ATOM 297 O ARG A 17 -10.096 23.104 4.146 1.00 0.00 O ATOM 298 CB ARG A 17 -7.461 22.005 2.470 1.00 0.00 C ATOM 299 CG ARG A 17 -7.613 23.234 1.589 1.00 0.00 C ATOM 300 CD ARG A 17 -9.057 23.434 1.156 1.00 0.00 C ATOM 301 NE ARG A 17 -9.155 24.186 -0.092 1.00 0.00 N ATOM 302 CZ ARG A 17 -8.842 23.682 -1.280 1.00 0.00 C ATOM 303 NH1 ARG A 17 -8.414 22.432 -1.382 1.00 0.00 N ATOM 304 NH2 ARG A 17 -8.958 24.430 -2.371 1.00 0.00 N ATOM 0 H ARG A 17 -6.654 20.574 4.313 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.579 23.250 4.218 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.423 21.673 2.440 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.066 21.197 2.059 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.269 24.116 2.130 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.979 23.132 0.708 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.536 22.463 1.033 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.601 23.961 1.940 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.482 25.151 -0.049 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -8.324 21.854 -0.546 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.174 22.048 -2.296 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -9.288 25.392 -2.297 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.717 24.042 -3.283 1.00 0.00 H new ATOM 318 N GLU A 18 -9.859 20.867 4.110 1.00 0.00 N ATOM 319 CA GLU A 18 -11.287 20.604 4.245 1.00 0.00 C ATOM 320 C GLU A 18 -11.772 20.943 5.652 1.00 0.00 C ATOM 321 O GLU A 18 -12.920 21.344 5.844 1.00 0.00 O ATOM 322 CB GLU A 18 -11.591 19.138 3.928 1.00 0.00 C ATOM 323 CG GLU A 18 -11.471 18.797 2.453 1.00 0.00 C ATOM 324 CD GLU A 18 -12.384 19.640 1.583 1.00 0.00 C ATOM 325 OE1 GLU A 18 -13.603 19.370 1.565 1.00 0.00 O ATOM 326 OE2 GLU A 18 -11.878 20.570 0.920 1.00 0.00 O ATOM 0 H GLU A 18 -9.280 20.030 4.050 1.00 0.00 H new ATOM 0 HA GLU A 18 -11.816 21.239 3.534 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -10.910 18.504 4.495 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -12.601 18.904 4.265 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -10.438 18.939 2.134 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -11.708 17.743 2.307 1.00 0.00 H new ATOM 333 N ARG A 19 -10.889 20.777 6.632 1.00 0.00 N ATOM 334 CA ARG A 19 -11.227 21.063 8.021 1.00 0.00 C ATOM 335 C ARG A 19 -11.600 22.532 8.198 1.00 0.00 C ATOM 336 O ARG A 19 -12.421 22.875 9.048 1.00 0.00 O ATOM 337 CB ARG A 19 -10.054 20.710 8.936 1.00 0.00 C ATOM 338 CG ARG A 19 -10.351 20.911 10.413 1.00 0.00 C ATOM 339 CD ARG A 19 -11.338 19.876 10.929 1.00 0.00 C ATOM 340 NE ARG A 19 -12.724 20.290 10.724 1.00 0.00 N ATOM 341 CZ ARG A 19 -13.771 19.544 11.057 1.00 0.00 C ATOM 342 NH1 ARG A 19 -13.591 18.351 11.608 1.00 0.00 N ATOM 343 NH2 ARG A 19 -15.001 19.991 10.840 1.00 0.00 N ATOM 0 H ARG A 19 -9.935 20.446 6.489 1.00 0.00 H new ATOM 0 HA ARG A 19 -12.088 20.452 8.293 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.774 19.670 8.769 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.193 21.320 8.661 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.424 20.848 10.983 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.755 21.911 10.571 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -11.165 18.926 10.423 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -11.164 19.707 11.992 1.00 0.00 H new ATOM 0 HE ARG A 19 -12.897 21.202 10.302 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -12.647 18.005 11.777 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.397 17.780 11.863 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -15.143 20.908 10.417 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -15.805 19.417 11.096 1.00 0.00 H new ATOM 357 N GLN A 20 -10.991 23.394 7.390 1.00 0.00 N ATOM 358 CA GLN A 20 -11.259 24.826 7.459 1.00 0.00 C ATOM 359 C GLN A 20 -12.552 25.173 6.729 1.00 0.00 C ATOM 360 O GLN A 20 -13.205 26.169 7.043 1.00 0.00 O ATOM 361 CB GLN A 20 -10.093 25.614 6.860 1.00 0.00 C ATOM 362 CG GLN A 20 -9.903 26.987 7.483 1.00 0.00 C ATOM 363 CD GLN A 20 -8.448 27.414 7.522 1.00 0.00 C ATOM 364 OE1 GLN A 20 -7.965 27.918 8.536 1.00 0.00 O ATOM 365 NE2 GLN A 20 -7.742 27.214 6.415 1.00 0.00 N ATOM 0 H GLN A 20 -10.309 23.126 6.680 1.00 0.00 H new ATOM 0 HA GLN A 20 -11.371 25.099 8.508 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.175 25.039 6.983 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.256 25.730 5.788 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -10.478 27.721 6.918 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -10.303 26.980 8.497 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.184 26.793 5.598 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -6.758 27.481 6.382 1.00 0.00 H new ATOM 374 N ARG A 21 -12.915 24.348 5.753 1.00 0.00 N ATOM 375 CA ARG A 21 -14.129 24.569 4.977 1.00 0.00 C ATOM 376 C ARG A 21 -15.334 24.757 5.894 1.00 0.00 C ATOM 377 O ARG A 21 -16.279 25.469 5.556 1.00 0.00 O ATOM 378 CB ARG A 21 -14.375 23.394 4.029 1.00 0.00 C ATOM 379 CG ARG A 21 -15.117 23.781 2.760 1.00 0.00 C ATOM 380 CD ARG A 21 -15.649 22.557 2.031 1.00 0.00 C ATOM 381 NE ARG A 21 -15.747 22.777 0.590 1.00 0.00 N ATOM 382 CZ ARG A 21 -16.383 21.955 -0.237 1.00 0.00 C ATOM 383 NH1 ARG A 21 -16.973 20.864 0.231 1.00 0.00 N ATOM 384 NH2 ARG A 21 -16.428 22.224 -1.536 1.00 0.00 N ATOM 0 H ARG A 21 -12.385 23.520 5.481 1.00 0.00 H new ATOM 0 HA ARG A 21 -13.995 25.478 4.391 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -13.417 22.949 3.759 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -14.945 22.628 4.554 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -15.944 24.446 3.009 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -14.449 24.336 2.102 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -14.994 21.707 2.224 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -16.632 22.299 2.426 1.00 0.00 H new ATOM 0 HE ARG A 21 -15.303 23.607 0.198 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -16.939 20.654 1.229 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -17.461 20.235 -0.406 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -15.974 23.062 -1.899 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -16.916 21.593 -2.171 1.00 0.00 H new ATOM 398 N ALA A 22 -15.293 24.113 7.056 1.00 0.00 N ATOM 399 CA ALA A 22 -16.380 24.210 8.022 1.00 0.00 C ATOM 400 C ALA A 22 -16.523 25.635 8.546 1.00 0.00 C ATOM 401 O ALA A 22 -17.635 26.134 8.718 1.00 0.00 O ATOM 402 CB ALA A 22 -16.149 23.243 9.175 1.00 0.00 C ATOM 0 H ALA A 22 -14.518 23.518 7.351 1.00 0.00 H new ATOM 0 HA ALA A 22 -17.308 23.941 7.516 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -16.968 23.326 9.889 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -16.104 22.224 8.791 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -15.209 23.486 9.671 1.00 0.00 H new ATOM 408 N ALA A 23 -15.391 26.285 8.796 1.00 0.00 N ATOM 409 CA ALA A 23 -15.392 27.654 9.299 1.00 0.00 C ATOM 410 C ALA A 23 -15.495 28.658 8.156 1.00 0.00 C ATOM 411 O ALA A 23 -16.372 29.521 8.153 1.00 0.00 O ATOM 412 CB ALA A 23 -14.139 27.914 10.122 1.00 0.00 C ATOM 0 H ALA A 23 -14.462 25.886 8.659 1.00 0.00 H new ATOM 0 HA ALA A 23 -16.266 27.780 9.938 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -14.153 28.939 10.491 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -14.108 27.225 10.966 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -13.257 27.764 9.499 1.00 0.00 H new ATOM 418 N ALA A 24 -14.592 28.540 7.187 1.00 0.00 N ATOM 419 CA ALA A 24 -14.583 29.436 6.038 1.00 0.00 C ATOM 420 C ALA A 24 -15.930 29.428 5.324 1.00 0.00 C ATOM 421 O ALA A 24 -16.443 30.476 4.934 1.00 0.00 O ATOM 422 CB ALA A 24 -13.470 29.049 5.076 1.00 0.00 C ATOM 0 H ALA A 24 -13.858 27.832 7.176 1.00 0.00 H new ATOM 0 HA ALA A 24 -14.400 30.448 6.399 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -13.475 29.727 4.222 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -12.509 29.115 5.586 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -13.627 28.028 4.729 1.00 0.00 H new ATOM 428 N ALA A 25 -16.497 28.238 5.154 1.00 0.00 N ATOM 429 CA ALA A 25 -17.785 28.093 4.488 1.00 0.00 C ATOM 430 C ALA A 25 -18.855 27.607 5.460 1.00 0.00 C ATOM 431 O ALA A 25 -18.657 26.623 6.173 1.00 0.00 O ATOM 432 CB ALA A 25 -17.665 27.137 3.310 1.00 0.00 C ATOM 0 H ALA A 25 -16.084 27.360 5.469 1.00 0.00 H new ATOM 0 HA ALA A 25 -18.087 29.073 4.118 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -18.634 27.038 2.822 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -16.938 27.527 2.598 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -17.337 26.160 3.666 1.00 0.00 H new ATOM 438 N ARG A 26 -19.987 28.302 5.483 1.00 0.00 N ATOM 439 CA ARG A 26 -21.087 27.942 6.370 1.00 0.00 C ATOM 440 C ARG A 26 -21.905 26.796 5.782 1.00 0.00 C ATOM 441 O ARG A 26 -21.607 26.300 4.695 1.00 0.00 O ATOM 442 CB ARG A 26 -21.988 29.153 6.617 1.00 0.00 C ATOM 443 CG ARG A 26 -21.232 30.395 7.059 1.00 0.00 C ATOM 444 CD ARG A 26 -22.115 31.320 7.882 1.00 0.00 C ATOM 445 NE ARG A 26 -23.254 31.815 7.115 1.00 0.00 N ATOM 446 CZ ARG A 26 -24.195 32.604 7.623 1.00 0.00 C ATOM 447 NH1 ARG A 26 -24.132 32.986 8.891 1.00 0.00 N ATOM 448 NH2 ARG A 26 -25.201 33.014 6.861 1.00 0.00 N ATOM 449 OXT ARG A 26 -22.874 26.346 6.389 1.00 0.00 O ATOM 0 H ARG A 26 -20.167 29.118 4.898 1.00 0.00 H new ATOM 0 HA ARG A 26 -20.664 27.614 7.319 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -22.538 29.379 5.703 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -22.726 28.897 7.378 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -20.362 30.103 7.647 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -20.861 30.928 6.183 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -22.475 30.789 8.763 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -21.524 32.164 8.238 1.00 0.00 H new ATOM 0 HE ARG A 26 -23.332 31.540 6.136 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -23.360 32.674 9.480 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -24.856 33.592 9.278 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -25.252 32.724 5.885 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -25.923 33.620 7.252 1.00 0.00 H new TER 463 ARG A 26