USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 206 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 22 GLN : amide:sc= 0.449 K(o=0.98,f=-2.2) USER MOD Set 1.2: A 25 CYS SG : rot 108:sc= 0.534 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -169:sc= 0 (180deg=-0.097) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -3.27! C(o=-3.3!,f=-7.3!) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 63:sc= -1.97 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= -0.116 USER MOD Single : A 17 THR OG1 : rot 47:sc= -2.31 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.246 K(o=-0.25,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 2.783 7.362 14.169 1.00 0.00 N ATOM 2 CA MET A 1 3.572 7.304 12.950 1.00 0.00 C ATOM 3 C MET A 1 3.495 5.916 12.312 1.00 0.00 C ATOM 4 O MET A 1 3.345 5.794 11.098 1.00 0.00 O ATOM 5 CB MET A 1 5.030 7.639 13.270 1.00 0.00 C ATOM 6 CG MET A 1 5.247 9.153 13.317 1.00 0.00 C ATOM 7 SD MET A 1 6.119 9.598 14.810 1.00 0.00 S ATOM 8 CE MET A 1 6.805 11.169 14.312 1.00 0.00 C ATOM 0 H1 MET A 1 2.698 8.351 14.481 1.00 0.00 H new ATOM 0 H2 MET A 1 1.835 6.973 13.988 1.00 0.00 H new ATOM 0 H3 MET A 1 3.250 6.804 14.912 1.00 0.00 H new ATOM 0 HA MET A 1 3.169 8.030 12.244 1.00 0.00 H new ATOM 0 HB2 MET A 1 5.306 7.198 14.228 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.682 7.198 12.516 1.00 0.00 H new ATOM 0 HG2 MET A 1 5.815 9.475 12.444 1.00 0.00 H new ATOM 0 HG3 MET A 1 4.287 9.668 13.279 1.00 0.00 H new ATOM 0 HE1 MET A 1 7.385 11.590 15.134 1.00 0.00 H new ATOM 0 HE2 MET A 1 7.453 11.025 13.447 1.00 0.00 H new ATOM 0 HE3 MET A 1 5.997 11.852 14.051 1.00 0.00 H new ATOM 18 N ASP A 2 3.602 4.903 13.160 1.00 0.00 N ATOM 19 CA ASP A 2 3.547 3.528 12.695 1.00 0.00 C ATOM 20 C ASP A 2 2.122 3.205 12.240 1.00 0.00 C ATOM 21 O ASP A 2 1.923 2.396 11.335 1.00 0.00 O ATOM 22 CB ASP A 2 3.919 2.552 13.813 1.00 0.00 C ATOM 23 CG ASP A 2 4.151 1.109 13.362 1.00 0.00 C ATOM 24 OD1 ASP A 2 4.766 0.943 12.286 1.00 0.00 O ATOM 25 OD2 ASP A 2 3.710 0.205 14.102 1.00 0.00 O ATOM 0 H ASP A 2 3.727 5.008 14.167 1.00 0.00 H new ATOM 0 HA ASP A 2 4.256 3.422 11.874 1.00 0.00 H new ATOM 0 HB2 ASP A 2 4.823 2.913 14.304 1.00 0.00 H new ATOM 0 HB3 ASP A 2 3.126 2.560 14.560 1.00 0.00 H new ATOM 30 N LYS A 3 1.166 3.855 12.889 1.00 0.00 N ATOM 31 CA LYS A 3 -0.234 3.647 12.563 1.00 0.00 C ATOM 32 C LYS A 3 -0.590 4.461 11.317 1.00 0.00 C ATOM 33 O LYS A 3 -1.347 4.000 10.465 1.00 0.00 O ATOM 34 CB LYS A 3 -1.118 3.956 13.773 1.00 0.00 C ATOM 35 CG LYS A 3 -2.172 2.866 13.975 1.00 0.00 C ATOM 36 CD LYS A 3 -3.364 3.076 13.039 1.00 0.00 C ATOM 37 CE LYS A 3 -4.565 2.238 13.483 1.00 0.00 C ATOM 38 NZ LYS A 3 -4.347 0.810 13.162 1.00 0.00 N ATOM 0 H LYS A 3 1.334 4.526 13.639 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.417 2.600 12.323 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.500 4.040 14.667 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.608 4.919 13.633 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -1.728 1.888 13.791 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.513 2.872 15.010 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.638 4.131 13.024 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -3.084 2.805 12.021 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.722 2.356 14.555 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.468 2.595 12.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -5.171 0.255 13.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -4.220 0.700 12.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -3.497 0.469 13.655 1.00 0.00 H new ATOM 52 N VAL A 4 -0.026 5.658 11.252 1.00 0.00 N ATOM 53 CA VAL A 4 -0.274 6.541 10.125 1.00 0.00 C ATOM 54 C VAL A 4 0.496 6.033 8.904 1.00 0.00 C ATOM 55 O VAL A 4 0.026 6.154 7.774 1.00 0.00 O ATOM 56 CB VAL A 4 0.083 7.981 10.499 1.00 0.00 C ATOM 57 CG1 VAL A 4 -0.231 8.941 9.350 1.00 0.00 C ATOM 58 CG2 VAL A 4 -0.634 8.408 11.782 1.00 0.00 C ATOM 0 H VAL A 4 0.602 6.037 11.961 1.00 0.00 H new ATOM 0 HA VAL A 4 -1.333 6.539 9.866 1.00 0.00 H new ATOM 0 HB VAL A 4 1.156 8.022 10.685 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.032 9.957 9.643 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.345 8.656 8.470 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -1.295 8.895 9.117 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -0.363 9.435 12.026 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -1.712 8.342 11.635 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -0.338 7.751 12.600 1.00 0.00 H new ATOM 68 N GLN A 5 1.667 5.474 9.174 1.00 0.00 N ATOM 69 CA GLN A 5 2.507 4.946 8.113 1.00 0.00 C ATOM 70 C GLN A 5 2.013 3.563 7.683 1.00 0.00 C ATOM 71 O GLN A 5 2.325 3.102 6.586 1.00 0.00 O ATOM 72 CB GLN A 5 3.973 4.895 8.548 1.00 0.00 C ATOM 73 CG GLN A 5 4.237 3.682 9.442 1.00 0.00 C ATOM 74 CD GLN A 5 4.529 2.436 8.604 1.00 0.00 C ATOM 75 OE1 GLN A 5 4.494 2.454 7.385 1.00 0.00 O ATOM 76 NE2 GLN A 5 4.817 1.355 9.324 1.00 0.00 N ATOM 0 H GLN A 5 2.054 5.375 10.113 1.00 0.00 H new ATOM 0 HA GLN A 5 2.440 5.616 7.256 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.616 4.850 7.669 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.229 5.809 9.084 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.081 3.888 10.100 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.372 3.501 10.080 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.829 1.409 10.343 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.026 0.472 8.858 1.00 0.00 H new ATOM 85 N TYR A 6 1.252 2.940 8.571 1.00 0.00 N ATOM 86 CA TYR A 6 0.712 1.619 8.297 1.00 0.00 C ATOM 87 C TYR A 6 -0.435 1.693 7.288 1.00 0.00 C ATOM 88 O TYR A 6 -0.591 0.803 6.453 1.00 0.00 O ATOM 89 CB TYR A 6 0.170 1.100 9.631 1.00 0.00 C ATOM 90 CG TYR A 6 -0.871 -0.012 9.489 1.00 0.00 C ATOM 91 CD1 TYR A 6 -2.190 0.305 9.235 1.00 0.00 C ATOM 92 CD2 TYR A 6 -0.490 -1.333 9.615 1.00 0.00 C ATOM 93 CE1 TYR A 6 -3.169 -0.742 9.101 1.00 0.00 C ATOM 94 CE2 TYR A 6 -1.470 -2.380 9.482 1.00 0.00 C ATOM 95 CZ TYR A 6 -2.761 -2.033 9.231 1.00 0.00 C ATOM 96 OH TYR A 6 -3.686 -3.022 9.105 1.00 0.00 O ATOM 0 H TYR A 6 0.997 3.325 9.480 1.00 0.00 H new ATOM 0 HA TYR A 6 1.481 0.970 7.877 1.00 0.00 H new ATOM 0 HB2 TYR A 6 1.002 0.730 10.230 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.274 1.931 10.179 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -2.488 1.338 9.137 1.00 0.00 H new ATOM 0 HD2 TYR A 6 0.542 -1.581 9.813 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -4.204 -0.508 8.902 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -1.186 -3.417 9.579 1.00 0.00 H new ATOM 0 HH TYR A 6 -3.252 -3.893 9.221 1.00 0.00 H new ATOM 106 N LEU A 7 -1.209 2.763 7.398 1.00 0.00 N ATOM 107 CA LEU A 7 -2.337 2.965 6.505 1.00 0.00 C ATOM 108 C LEU A 7 -1.822 3.357 5.119 1.00 0.00 C ATOM 109 O LEU A 7 -2.337 2.886 4.106 1.00 0.00 O ATOM 110 CB LEU A 7 -3.320 3.975 7.103 1.00 0.00 C ATOM 111 CG LEU A 7 -4.793 3.771 6.744 1.00 0.00 C ATOM 112 CD1 LEU A 7 -5.013 3.908 5.236 1.00 0.00 C ATOM 113 CD2 LEU A 7 -5.308 2.434 7.279 1.00 0.00 C ATOM 0 H LEU A 7 -1.077 3.499 8.092 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.899 2.038 6.387 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.224 3.947 8.188 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.024 4.974 6.783 1.00 0.00 H new ATOM 0 HG LEU A 7 -5.374 4.556 7.227 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.068 3.759 5.007 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -4.709 4.904 4.913 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -4.419 3.159 4.712 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.357 2.314 7.010 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.727 1.620 6.845 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.207 2.413 8.364 1.00 0.00 H new ATOM 125 N THR A 8 -0.812 4.214 5.118 1.00 0.00 N ATOM 126 CA THR A 8 -0.221 4.674 3.873 1.00 0.00 C ATOM 127 C THR A 8 0.199 3.482 3.010 1.00 0.00 C ATOM 128 O THR A 8 0.026 3.501 1.793 1.00 0.00 O ATOM 129 CB THR A 8 0.937 5.613 4.217 1.00 0.00 C ATOM 130 OG1 THR A 8 1.546 5.010 5.356 1.00 0.00 O ATOM 131 CG2 THR A 8 0.456 6.973 4.729 1.00 0.00 C ATOM 0 H THR A 8 -0.388 4.602 5.960 1.00 0.00 H new ATOM 0 HA THR A 8 -0.942 5.231 3.275 1.00 0.00 H new ATOM 0 HB THR A 8 1.562 5.757 3.335 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.897 4.128 5.111 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.317 7.601 4.958 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.151 7.456 3.963 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.141 6.832 5.630 1.00 0.00 H new ATOM 139 N ARG A 9 0.744 2.474 3.675 1.00 0.00 N ATOM 140 CA ARG A 9 1.191 1.276 2.984 1.00 0.00 C ATOM 141 C ARG A 9 -0.012 0.439 2.544 1.00 0.00 C ATOM 142 O ARG A 9 0.009 -0.168 1.474 1.00 0.00 O ATOM 143 CB ARG A 9 2.094 0.428 3.881 1.00 0.00 C ATOM 144 CG ARG A 9 3.544 0.468 3.394 1.00 0.00 C ATOM 145 CD ARG A 9 4.515 0.582 4.570 1.00 0.00 C ATOM 146 NE ARG A 9 5.880 0.209 4.138 1.00 0.00 N ATOM 147 CZ ARG A 9 6.337 -1.050 4.093 1.00 0.00 C ATOM 148 NH1 ARG A 9 5.540 -2.065 4.454 1.00 0.00 N ATOM 149 NH2 ARG A 9 7.590 -1.294 3.687 1.00 0.00 N ATOM 0 H ARG A 9 0.886 2.462 4.685 1.00 0.00 H new ATOM 0 HA ARG A 9 1.760 1.589 2.109 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.041 0.794 4.906 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.738 -0.602 3.891 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.764 -0.434 2.822 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.682 1.314 2.721 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.513 1.601 4.956 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.192 -0.068 5.383 1.00 0.00 H new ATOM 0 HE ARG A 9 6.513 0.957 3.857 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.586 -1.879 4.763 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.888 -3.023 4.420 1.00 0.00 H new ATOM 0 HH21 ARG A 9 8.197 -0.521 3.412 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.938 -2.252 3.653 1.00 0.00 H new ATOM 163 N SER A 10 -1.030 0.432 3.391 1.00 0.00 N ATOM 164 CA SER A 10 -2.239 -0.322 3.103 1.00 0.00 C ATOM 165 C SER A 10 -2.879 0.190 1.811 1.00 0.00 C ATOM 166 O SER A 10 -3.453 -0.586 1.049 1.00 0.00 O ATOM 167 CB SER A 10 -3.234 -0.230 4.261 1.00 0.00 C ATOM 168 OG SER A 10 -3.852 -1.485 4.534 1.00 0.00 O ATOM 0 H SER A 10 -1.043 0.936 4.277 1.00 0.00 H new ATOM 0 HA SER A 10 -1.967 -1.370 2.976 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.719 0.123 5.155 1.00 0.00 H new ATOM 0 HB3 SER A 10 -4.000 0.508 4.023 1.00 0.00 H new ATOM 0 HG SER A 10 -4.479 -1.385 5.281 1.00 0.00 H new ATOM 174 N ALA A 11 -2.758 1.494 1.604 1.00 0.00 N ATOM 175 CA ALA A 11 -3.318 2.118 0.418 1.00 0.00 C ATOM 176 C ALA A 11 -2.418 1.819 -0.783 1.00 0.00 C ATOM 177 O ALA A 11 -2.905 1.632 -1.897 1.00 0.00 O ATOM 178 CB ALA A 11 -3.485 3.619 0.662 1.00 0.00 C ATOM 0 H ALA A 11 -2.280 2.135 2.238 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.305 1.711 0.200 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.905 4.088 -0.228 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.155 3.778 1.507 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.514 4.062 0.881 1.00 0.00 H new ATOM 184 N ILE A 12 -1.121 1.784 -0.516 1.00 0.00 N ATOM 185 CA ILE A 12 -0.149 1.511 -1.561 1.00 0.00 C ATOM 186 C ILE A 12 -0.218 0.031 -1.941 1.00 0.00 C ATOM 187 O ILE A 12 -0.150 -0.314 -3.120 1.00 0.00 O ATOM 188 CB ILE A 12 1.245 1.971 -1.129 1.00 0.00 C ATOM 189 CG1 ILE A 12 1.285 3.488 -0.928 1.00 0.00 C ATOM 190 CG2 ILE A 12 2.310 1.496 -2.119 1.00 0.00 C ATOM 191 CD1 ILE A 12 2.565 3.912 -0.206 1.00 0.00 C ATOM 0 H ILE A 12 -0.720 1.940 0.409 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.384 2.082 -2.459 1.00 0.00 H new ATOM 0 HB ILE A 12 1.472 1.513 -0.166 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.226 3.988 -1.895 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.416 3.805 -0.351 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.291 1.836 -1.789 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.301 0.407 -2.168 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.097 1.906 -3.106 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.568 4.994 -0.076 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.609 3.429 0.770 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.431 3.615 -0.797 1.00 0.00 H new ATOM 203 N ARG A 13 -0.351 -0.804 -0.921 1.00 0.00 N ATOM 204 CA ARG A 13 -0.430 -2.239 -1.134 1.00 0.00 C ATOM 205 C ARG A 13 -1.706 -2.593 -1.901 1.00 0.00 C ATOM 206 O ARG A 13 -1.697 -3.482 -2.750 1.00 0.00 O ATOM 207 CB ARG A 13 -0.416 -2.995 0.196 1.00 0.00 C ATOM 208 CG ARG A 13 0.538 -4.189 0.138 1.00 0.00 C ATOM 209 CD ARG A 13 1.986 -3.745 0.356 1.00 0.00 C ATOM 210 NE ARG A 13 2.493 -4.284 1.638 1.00 0.00 N ATOM 211 CZ ARG A 13 3.793 -4.430 1.929 1.00 0.00 C ATOM 212 NH1 ARG A 13 4.725 -4.080 1.032 1.00 0.00 N ATOM 213 NH2 ARG A 13 4.161 -4.927 3.118 1.00 0.00 N ATOM 0 H ARG A 13 -0.406 -0.514 0.055 1.00 0.00 H new ATOM 0 HA ARG A 13 0.442 -2.536 -1.717 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.113 -2.322 0.998 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.422 -3.340 0.433 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.259 -4.919 0.898 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.447 -4.685 -0.828 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.610 -4.094 -0.467 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.045 -2.657 0.361 1.00 0.00 H new ATOM 0 HE ARG A 13 1.811 -4.561 2.344 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.445 -3.702 0.127 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.714 -4.191 1.254 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.452 -5.194 3.801 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.150 -5.038 3.340 1.00 0.00 H new ATOM 227 N ARG A 14 -2.772 -1.877 -1.574 1.00 0.00 N ATOM 228 CA ARG A 14 -4.053 -2.105 -2.221 1.00 0.00 C ATOM 229 C ARG A 14 -4.086 -1.418 -3.588 1.00 0.00 C ATOM 230 O ARG A 14 -4.726 -1.908 -4.517 1.00 0.00 O ATOM 231 CB ARG A 14 -5.204 -1.576 -1.364 1.00 0.00 C ATOM 232 CG ARG A 14 -6.556 -1.879 -2.014 1.00 0.00 C ATOM 233 CD ARG A 14 -7.178 -3.145 -1.421 1.00 0.00 C ATOM 234 NE ARG A 14 -6.593 -4.344 -2.062 1.00 0.00 N ATOM 235 CZ ARG A 14 -6.991 -4.833 -3.244 1.00 0.00 C ATOM 236 NH1 ARG A 14 -7.976 -4.229 -3.922 1.00 0.00 N ATOM 237 NH2 ARG A 14 -6.403 -5.926 -3.749 1.00 0.00 N ATOM 0 H ARG A 14 -2.775 -1.139 -0.870 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.174 -3.181 -2.348 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.163 -2.029 -0.374 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.095 -0.500 -1.227 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.231 -1.035 -1.868 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.427 -2.002 -3.089 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.004 -3.176 -0.345 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.258 -3.133 -1.569 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.840 -4.828 -1.573 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.423 -3.396 -3.538 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.279 -4.602 -4.822 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -5.652 -6.386 -3.233 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -6.706 -6.298 -4.649 1.00 0.00 H new ATOM 251 N ALA A 15 -3.389 -0.294 -3.667 1.00 0.00 N ATOM 252 CA ALA A 15 -3.331 0.465 -4.905 1.00 0.00 C ATOM 253 C ALA A 15 -2.338 -0.201 -5.860 1.00 0.00 C ATOM 254 O ALA A 15 -2.511 -0.147 -7.076 1.00 0.00 O ATOM 255 CB ALA A 15 -2.960 1.917 -4.597 1.00 0.00 C ATOM 0 H ALA A 15 -2.860 0.109 -2.894 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.304 0.475 -5.395 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -2.916 2.486 -5.526 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.712 2.353 -3.939 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.987 1.948 -4.107 1.00 0.00 H new ATOM 261 N SER A 16 -1.320 -0.812 -5.272 1.00 0.00 N ATOM 262 CA SER A 16 -0.300 -1.488 -6.055 1.00 0.00 C ATOM 263 C SER A 16 -0.798 -2.869 -6.484 1.00 0.00 C ATOM 264 O SER A 16 -0.112 -3.580 -7.218 1.00 0.00 O ATOM 265 CB SER A 16 1.006 -1.615 -5.267 1.00 0.00 C ATOM 266 OG SER A 16 2.095 -2.007 -6.098 1.00 0.00 O ATOM 0 H SER A 16 -1.180 -0.853 -4.263 1.00 0.00 H new ATOM 0 HA SER A 16 -0.099 -0.890 -6.944 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.237 -0.661 -4.792 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.878 -2.346 -4.468 1.00 0.00 H new ATOM 0 HG SER A 16 2.910 -2.075 -5.558 1.00 0.00 H new ATOM 272 N THR A 17 -1.987 -3.209 -6.008 1.00 0.00 N ATOM 273 CA THR A 17 -2.584 -4.493 -6.333 1.00 0.00 C ATOM 274 C THR A 17 -3.687 -4.318 -7.378 1.00 0.00 C ATOM 275 O THR A 17 -4.855 -4.592 -7.105 1.00 0.00 O ATOM 276 CB THR A 17 -3.076 -5.128 -5.031 1.00 0.00 C ATOM 277 OG1 THR A 17 -3.601 -4.032 -4.286 1.00 0.00 O ATOM 278 CG2 THR A 17 -1.929 -5.652 -4.164 1.00 0.00 C ATOM 0 H THR A 17 -2.553 -2.617 -5.400 1.00 0.00 H new ATOM 0 HA THR A 17 -1.855 -5.166 -6.785 1.00 0.00 H new ATOM 0 HB THR A 17 -3.759 -5.946 -5.262 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.174 -3.487 -4.865 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.334 -6.092 -3.253 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.372 -6.409 -4.716 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.263 -4.829 -3.905 1.00 0.00 H new ATOM 286 N ILE A 18 -3.278 -3.864 -8.553 1.00 0.00 N ATOM 287 CA ILE A 18 -4.217 -3.649 -9.641 1.00 0.00 C ATOM 288 C ILE A 18 -3.644 -4.245 -10.929 1.00 0.00 C ATOM 289 O ILE A 18 -4.208 -5.184 -11.487 1.00 0.00 O ATOM 290 CB ILE A 18 -4.575 -2.166 -9.756 1.00 0.00 C ATOM 291 CG1 ILE A 18 -5.302 -1.679 -8.501 1.00 0.00 C ATOM 292 CG2 ILE A 18 -5.381 -1.893 -11.027 1.00 0.00 C ATOM 293 CD1 ILE A 18 -5.382 -0.151 -8.472 1.00 0.00 C ATOM 0 H ILE A 18 -2.308 -3.639 -8.776 1.00 0.00 H new ATOM 0 HA ILE A 18 -5.156 -4.165 -9.440 1.00 0.00 H new ATOM 0 HB ILE A 18 -3.649 -1.596 -9.834 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -6.307 -2.100 -8.472 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -4.781 -2.036 -7.613 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -5.622 -0.832 -11.084 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -4.793 -2.179 -11.899 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -6.303 -2.474 -11.005 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -5.903 0.169 -7.570 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -4.375 0.266 -8.476 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -5.925 0.202 -9.349 1.00 0.00 H new ATOM 305 N GLU A 19 -2.530 -3.674 -11.362 1.00 0.00 N ATOM 306 CA GLU A 19 -1.874 -4.136 -12.574 1.00 0.00 C ATOM 307 C GLU A 19 -0.628 -3.295 -12.857 1.00 0.00 C ATOM 308 O GLU A 19 0.383 -3.815 -13.327 1.00 0.00 O ATOM 309 CB GLU A 19 -2.836 -4.109 -13.763 1.00 0.00 C ATOM 310 CG GLU A 19 -3.564 -2.765 -13.849 1.00 0.00 C ATOM 311 CD GLU A 19 -3.238 -2.048 -15.160 1.00 0.00 C ATOM 312 OE1 GLU A 19 -3.046 -2.765 -16.166 1.00 0.00 O ATOM 313 OE2 GLU A 19 -3.189 -0.799 -15.127 1.00 0.00 O ATOM 0 H GLU A 19 -2.065 -2.895 -10.895 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.564 -5.170 -12.424 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.284 -4.288 -14.686 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.563 -4.915 -13.665 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.640 -2.925 -13.775 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.277 -2.137 -13.006 1.00 0.00 H new ATOM 320 N MET A 20 -0.741 -2.009 -12.560 1.00 0.00 N ATOM 321 CA MET A 20 0.364 -1.091 -12.777 1.00 0.00 C ATOM 322 C MET A 20 0.894 -0.547 -11.448 1.00 0.00 C ATOM 323 O MET A 20 0.396 0.457 -10.941 1.00 0.00 O ATOM 324 CB MET A 20 -0.103 0.072 -13.654 1.00 0.00 C ATOM 325 CG MET A 20 1.035 0.580 -14.543 1.00 0.00 C ATOM 326 SD MET A 20 0.568 0.456 -16.262 1.00 0.00 S ATOM 327 CE MET A 20 1.499 -0.993 -16.732 1.00 0.00 C ATOM 0 H MET A 20 -1.581 -1.581 -12.171 1.00 0.00 H new ATOM 0 HA MET A 20 1.169 -1.632 -13.274 1.00 0.00 H new ATOM 0 HB2 MET A 20 -0.939 -0.249 -14.275 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.467 0.884 -13.024 1.00 0.00 H new ATOM 0 HG2 MET A 20 1.267 1.616 -14.294 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.938 -0.002 -14.360 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.322 -1.214 -17.785 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.562 -0.810 -16.574 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.183 -1.841 -16.125 1.00 0.00 H new ATOM 337 N PRO A 21 1.924 -1.252 -10.909 1.00 0.00 N ATOM 338 CA PRO A 21 2.527 -0.851 -9.649 1.00 0.00 C ATOM 339 C PRO A 21 3.420 0.377 -9.836 1.00 0.00 C ATOM 340 O PRO A 21 3.746 0.747 -10.962 1.00 0.00 O ATOM 341 CB PRO A 21 3.292 -2.075 -9.172 1.00 0.00 C ATOM 342 CG PRO A 21 3.474 -2.957 -10.396 1.00 0.00 C ATOM 343 CD PRO A 21 2.540 -2.446 -11.481 1.00 0.00 C ATOM 0 HA PRO A 21 1.789 -0.545 -8.907 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.255 -1.792 -8.748 1.00 0.00 H new ATOM 0 HB3 PRO A 21 2.741 -2.600 -8.391 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.509 -2.927 -10.738 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.248 -3.996 -10.155 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.086 -2.211 -12.395 1.00 0.00 H new ATOM 0 HD3 PRO A 21 1.790 -3.193 -11.741 1.00 0.00 H new ATOM 351 N GLN A 22 3.791 0.976 -8.713 1.00 0.00 N ATOM 352 CA GLN A 22 4.640 2.154 -8.738 1.00 0.00 C ATOM 353 C GLN A 22 4.056 3.209 -9.681 1.00 0.00 C ATOM 354 O GLN A 22 4.493 3.335 -10.824 1.00 0.00 O ATOM 355 CB GLN A 22 6.071 1.791 -9.141 1.00 0.00 C ATOM 356 CG GLN A 22 7.059 2.135 -8.024 1.00 0.00 C ATOM 357 CD GLN A 22 8.312 2.808 -8.589 1.00 0.00 C ATOM 358 OE1 GLN A 22 8.294 3.948 -9.022 1.00 0.00 O ATOM 359 NE2 GLN A 22 9.397 2.040 -8.560 1.00 0.00 N ATOM 0 H GLN A 22 3.519 0.667 -7.780 1.00 0.00 H new ATOM 0 HA GLN A 22 4.676 2.573 -7.732 1.00 0.00 H new ATOM 0 HB2 GLN A 22 6.130 0.727 -9.368 1.00 0.00 H new ATOM 0 HB3 GLN A 22 6.344 2.327 -10.050 1.00 0.00 H new ATOM 0 HG2 GLN A 22 6.581 2.796 -7.302 1.00 0.00 H new ATOM 0 HG3 GLN A 22 7.339 1.228 -7.489 1.00 0.00 H new ATOM 0 HE21 GLN A 22 9.342 1.094 -8.183 1.00 0.00 H new ATOM 0 HE22 GLN A 22 10.284 2.397 -8.914 1.00 0.00 H new ATOM 368 N GLN A 23 3.078 3.939 -9.166 1.00 0.00 N ATOM 369 CA GLN A 23 2.429 4.979 -9.947 1.00 0.00 C ATOM 370 C GLN A 23 3.465 5.983 -10.457 1.00 0.00 C ATOM 371 O GLN A 23 4.460 6.250 -9.785 1.00 0.00 O ATOM 372 CB GLN A 23 1.341 5.679 -9.132 1.00 0.00 C ATOM 373 CG GLN A 23 0.270 6.277 -10.046 1.00 0.00 C ATOM 374 CD GLN A 23 -0.536 5.177 -10.739 1.00 0.00 C ATOM 375 OE1 GLN A 23 -0.694 4.077 -10.235 1.00 0.00 O ATOM 376 NE2 GLN A 23 -1.036 5.533 -11.919 1.00 0.00 N ATOM 0 H GLN A 23 2.719 3.831 -8.217 1.00 0.00 H new ATOM 0 HA GLN A 23 1.948 4.514 -10.807 1.00 0.00 H new ATOM 0 HB2 GLN A 23 0.882 4.968 -8.445 1.00 0.00 H new ATOM 0 HB3 GLN A 23 1.787 6.467 -8.525 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -0.399 6.910 -9.463 1.00 0.00 H new ATOM 0 HG3 GLN A 23 0.740 6.915 -10.795 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -0.866 6.470 -12.283 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -1.590 4.869 -12.460 1.00 0.00 H new ATOM 385 N ALA A 24 3.195 6.513 -11.641 1.00 0.00 N ATOM 386 CA ALA A 24 4.091 7.482 -12.249 1.00 0.00 C ATOM 387 C ALA A 24 5.516 6.926 -12.245 1.00 0.00 C ATOM 388 O ALA A 24 6.390 7.452 -11.558 1.00 0.00 O ATOM 389 CB ALA A 24 3.983 8.814 -11.504 1.00 0.00 C ATOM 0 H ALA A 24 2.368 6.290 -12.195 1.00 0.00 H new ATOM 0 HA ALA A 24 3.812 7.665 -13.287 1.00 0.00 H new ATOM 0 HB1 ALA A 24 4.655 9.541 -11.960 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.958 9.181 -11.561 1.00 0.00 H new ATOM 0 HB3 ALA A 24 4.259 8.670 -10.459 1.00 0.00 H new ATOM 395 N CYS A 25 5.706 5.868 -13.020 1.00 0.00 N ATOM 396 CA CYS A 25 7.010 5.234 -13.114 1.00 0.00 C ATOM 397 C CYS A 25 7.310 4.970 -14.591 1.00 0.00 C ATOM 398 O CYS A 25 7.127 5.848 -15.432 1.00 0.00 O ATOM 399 CB CYS A 25 7.079 3.953 -12.280 1.00 0.00 C ATOM 400 SG CYS A 25 8.824 3.491 -11.985 1.00 0.00 S ATOM 0 H CYS A 25 4.979 5.434 -13.588 1.00 0.00 H new ATOM 0 HA CYS A 25 7.770 5.898 -12.702 1.00 0.00 H new ATOM 0 HB2 CYS A 25 6.568 4.101 -11.329 1.00 0.00 H new ATOM 0 HB3 CYS A 25 6.563 3.144 -12.797 1.00 0.00 H new ATOM 0 HG CYS A 25 9.128 3.715 -10.741 1.00 0.00 H new TER 406 CYS A 25