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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 167:sc= -0.125 (180deg=-0.329) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.0172 X(o=-0.017,f=-0.056) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 93:sc= 0.234 USER MOD Single : A 10 SER OG : rot -53:sc= 0.224 USER MOD Single : A 16 SER OG : rot -35:sc= 0.311 USER MOD Single : A 17 THR OG1 : rot 52:sc= -2.42 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc=-0.00463 X(o=-0.0046,f=0) USER MOD Single : A 23 GLN : amide:sc= -0.343 K(o=-0.34,f=-2.6!) USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 4.152 7.867 14.205 1.00 0.00 N ATOM 2 CA MET A 1 3.741 7.874 12.812 1.00 0.00 C ATOM 3 C MET A 1 3.681 6.451 12.251 1.00 0.00 C ATOM 4 O MET A 1 3.653 6.260 11.037 1.00 0.00 O ATOM 5 CB MET A 1 4.730 8.704 11.992 1.00 0.00 C ATOM 6 CG MET A 1 4.143 9.065 10.626 1.00 0.00 C ATOM 7 SD MET A 1 5.433 9.084 9.392 1.00 0.00 S ATOM 8 CE MET A 1 5.776 10.835 9.330 1.00 0.00 C ATOM 0 H1 MET A 1 4.398 8.834 14.499 1.00 0.00 H new ATOM 0 H2 MET A 1 3.372 7.513 14.795 1.00 0.00 H new ATOM 0 H3 MET A 1 4.981 7.249 14.319 1.00 0.00 H new ATOM 0 HA MET A 1 2.745 8.312 12.749 1.00 0.00 H new ATOM 0 HB2 MET A 1 4.984 9.615 12.535 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.656 8.145 11.858 1.00 0.00 H new ATOM 0 HG2 MET A 1 3.374 8.343 10.349 1.00 0.00 H new ATOM 0 HG3 MET A 1 3.661 10.041 10.675 1.00 0.00 H new ATOM 0 HE1 MET A 1 6.565 11.026 8.603 1.00 0.00 H new ATOM 0 HE2 MET A 1 4.874 11.372 9.036 1.00 0.00 H new ATOM 0 HE3 MET A 1 6.099 11.178 10.313 1.00 0.00 H new ATOM 18 N ASP A 2 3.663 5.490 13.163 1.00 0.00 N ATOM 19 CA ASP A 2 3.606 4.091 12.775 1.00 0.00 C ATOM 20 C ASP A 2 2.164 3.722 12.423 1.00 0.00 C ATOM 21 O ASP A 2 1.927 2.774 11.677 1.00 0.00 O ATOM 22 CB ASP A 2 4.061 3.184 13.920 1.00 0.00 C ATOM 23 CG ASP A 2 5.533 2.770 13.871 1.00 0.00 C ATOM 24 OD1 ASP A 2 6.151 2.994 12.808 1.00 0.00 O ATOM 25 OD2 ASP A 2 6.007 2.238 14.899 1.00 0.00 O ATOM 0 H ASP A 2 3.687 5.653 14.170 1.00 0.00 H new ATOM 0 HA ASP A 2 4.266 3.951 11.919 1.00 0.00 H new ATOM 0 HB2 ASP A 2 3.874 3.695 14.864 1.00 0.00 H new ATOM 0 HB3 ASP A 2 3.446 2.284 13.917 1.00 0.00 H new ATOM 30 N LYS A 3 1.238 4.490 12.978 1.00 0.00 N ATOM 31 CA LYS A 3 -0.175 4.256 12.732 1.00 0.00 C ATOM 32 C LYS A 3 -0.557 4.850 11.375 1.00 0.00 C ATOM 33 O LYS A 3 -1.421 4.316 10.680 1.00 0.00 O ATOM 34 CB LYS A 3 -1.016 4.785 13.895 1.00 0.00 C ATOM 35 CG LYS A 3 -0.870 6.302 14.032 1.00 0.00 C ATOM 36 CD LYS A 3 -0.252 6.674 15.381 1.00 0.00 C ATOM 37 CE LYS A 3 -0.851 7.974 15.919 1.00 0.00 C ATOM 38 NZ LYS A 3 -0.981 7.914 17.392 1.00 0.00 N ATOM 0 H LYS A 3 1.439 5.275 13.597 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.381 3.187 12.681 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.064 4.530 13.736 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.707 4.301 14.822 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.246 6.685 13.224 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.847 6.775 13.933 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -0.420 5.869 16.096 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.827 6.784 15.273 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.219 8.816 15.638 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.829 8.145 15.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -1.389 8.805 17.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.602 7.122 17.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -0.043 7.773 17.818 1.00 0.00 H new ATOM 52 N VAL A 4 0.104 5.948 11.038 1.00 0.00 N ATOM 53 CA VAL A 4 -0.156 6.621 9.777 1.00 0.00 C ATOM 54 C VAL A 4 0.577 5.888 8.652 1.00 0.00 C ATOM 55 O VAL A 4 0.117 5.875 7.511 1.00 0.00 O ATOM 56 CB VAL A 4 0.233 8.097 9.882 1.00 0.00 C ATOM 57 CG1 VAL A 4 0.116 8.793 8.524 1.00 0.00 C ATOM 58 CG2 VAL A 4 -0.611 8.813 10.939 1.00 0.00 C ATOM 0 H VAL A 4 0.819 6.388 11.617 1.00 0.00 H new ATOM 0 HA VAL A 4 -1.220 6.595 9.542 1.00 0.00 H new ATOM 0 HB VAL A 4 1.276 8.147 10.196 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.398 9.841 8.627 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.779 8.307 7.808 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -0.912 8.727 8.169 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -0.314 9.860 10.993 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -1.665 8.748 10.668 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -0.456 8.341 11.909 1.00 0.00 H new ATOM 68 N GLN A 5 1.706 5.295 9.013 1.00 0.00 N ATOM 69 CA GLN A 5 2.507 4.561 8.048 1.00 0.00 C ATOM 70 C GLN A 5 1.918 3.168 7.819 1.00 0.00 C ATOM 71 O GLN A 5 2.251 2.503 6.839 1.00 0.00 O ATOM 72 CB GLN A 5 3.966 4.473 8.501 1.00 0.00 C ATOM 73 CG GLN A 5 4.835 5.483 7.751 1.00 0.00 C ATOM 74 CD GLN A 5 5.480 4.844 6.519 1.00 0.00 C ATOM 75 OE1 GLN A 5 6.237 3.892 6.607 1.00 0.00 O ATOM 76 NE2 GLN A 5 5.139 5.420 5.370 1.00 0.00 N ATOM 0 H GLN A 5 2.085 5.308 9.960 1.00 0.00 H new ATOM 0 HA GLN A 5 2.487 5.102 7.102 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.029 4.659 9.573 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.344 3.465 8.329 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.228 6.336 7.447 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.610 5.865 8.415 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.499 6.215 5.368 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.517 5.067 4.491 1.00 0.00 H new ATOM 85 N TYR A 6 1.053 2.768 8.739 1.00 0.00 N ATOM 86 CA TYR A 6 0.415 1.465 8.650 1.00 0.00 C ATOM 87 C TYR A 6 -0.714 1.478 7.617 1.00 0.00 C ATOM 88 O TYR A 6 -0.887 0.517 6.869 1.00 0.00 O ATOM 89 CB TYR A 6 -0.178 1.190 10.033 1.00 0.00 C ATOM 90 CG TYR A 6 -1.279 0.128 10.038 1.00 0.00 C ATOM 91 CD1 TYR A 6 -0.949 -1.207 9.922 1.00 0.00 C ATOM 92 CD2 TYR A 6 -2.601 0.504 10.159 1.00 0.00 C ATOM 93 CE1 TYR A 6 -1.985 -2.208 9.927 1.00 0.00 C ATOM 94 CE2 TYR A 6 -3.637 -0.496 10.164 1.00 0.00 C ATOM 95 CZ TYR A 6 -3.278 -1.803 10.048 1.00 0.00 C ATOM 96 OH TYR A 6 -4.256 -2.748 10.052 1.00 0.00 O ATOM 0 H TYR A 6 0.779 3.323 9.550 1.00 0.00 H new ATOM 0 HA TYR A 6 1.135 0.705 8.346 1.00 0.00 H new ATOM 0 HB2 TYR A 6 0.621 0.873 10.703 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.582 2.119 10.435 1.00 0.00 H new ATOM 0 HD1 TYR A 6 0.086 -1.501 9.827 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -2.859 1.549 10.250 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -1.741 -3.256 9.837 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -4.676 -0.215 10.258 1.00 0.00 H new ATOM 0 HH TYR A 6 -5.130 -2.314 10.146 1.00 0.00 H new ATOM 106 N LEU A 7 -1.454 2.577 7.609 1.00 0.00 N ATOM 107 CA LEU A 7 -2.562 2.727 6.681 1.00 0.00 C ATOM 108 C LEU A 7 -2.013 2.974 5.274 1.00 0.00 C ATOM 109 O LEU A 7 -2.588 2.513 4.290 1.00 0.00 O ATOM 110 CB LEU A 7 -3.523 3.815 7.165 1.00 0.00 C ATOM 111 CG LEU A 7 -4.997 3.616 6.807 1.00 0.00 C ATOM 112 CD1 LEU A 7 -5.195 3.602 5.290 1.00 0.00 C ATOM 113 CD2 LEU A 7 -5.556 2.355 7.469 1.00 0.00 C ATOM 0 H LEU A 7 -1.308 3.372 8.231 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.150 1.810 6.639 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.440 3.889 8.249 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.196 4.770 6.754 1.00 0.00 H new ATOM 0 HG LEU A 7 -5.561 4.463 7.198 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.251 3.459 5.062 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -4.858 4.550 4.870 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -4.617 2.787 4.855 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.605 2.237 7.198 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.993 1.486 7.129 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.468 2.443 8.552 1.00 0.00 H new ATOM 125 N THR A 8 -0.906 3.700 5.225 1.00 0.00 N ATOM 126 CA THR A 8 -0.272 4.013 3.955 1.00 0.00 C ATOM 127 C THR A 8 0.127 2.728 3.227 1.00 0.00 C ATOM 128 O THR A 8 0.114 2.677 1.998 1.00 0.00 O ATOM 129 CB THR A 8 0.908 4.946 4.232 1.00 0.00 C ATOM 130 OG1 THR A 8 0.302 6.215 4.461 1.00 0.00 O ATOM 131 CG2 THR A 8 1.782 5.168 2.996 1.00 0.00 C ATOM 0 H THR A 8 -0.432 4.081 6.044 1.00 0.00 H new ATOM 0 HA THR A 8 -0.961 4.528 3.286 1.00 0.00 H new ATOM 0 HB THR A 8 1.516 4.532 5.037 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.140 6.332 5.420 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.605 5.837 3.248 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.182 4.213 2.657 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.183 5.612 2.202 1.00 0.00 H new ATOM 139 N ARG A 9 0.471 1.721 4.016 1.00 0.00 N ATOM 140 CA ARG A 9 0.874 0.440 3.462 1.00 0.00 C ATOM 141 C ARG A 9 -0.340 -0.296 2.890 1.00 0.00 C ATOM 142 O ARG A 9 -0.219 -1.037 1.916 1.00 0.00 O ATOM 143 CB ARG A 9 1.538 -0.436 4.526 1.00 0.00 C ATOM 144 CG ARG A 9 2.582 -1.363 3.900 1.00 0.00 C ATOM 145 CD ARG A 9 2.971 -2.483 4.867 1.00 0.00 C ATOM 146 NE ARG A 9 3.928 -3.405 4.214 1.00 0.00 N ATOM 147 CZ ARG A 9 5.250 -3.194 4.150 1.00 0.00 C ATOM 148 NH1 ARG A 9 5.780 -2.092 4.699 1.00 0.00 N ATOM 149 NH2 ARG A 9 6.042 -4.085 3.538 1.00 0.00 N ATOM 0 H ARG A 9 0.479 1.766 5.035 1.00 0.00 H new ATOM 0 HA ARG A 9 1.594 0.634 2.667 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.011 0.195 5.278 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.780 -1.029 5.038 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.186 -1.793 2.980 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.467 -0.788 3.628 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.417 -2.059 5.767 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.082 -3.030 5.180 1.00 0.00 H new ATOM 0 HE ARG A 9 3.558 -4.254 3.786 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.177 -1.414 5.165 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.786 -1.931 4.650 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.639 -4.924 3.121 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.048 -3.924 3.489 1.00 0.00 H new ATOM 163 N SER A 10 -1.483 -0.065 3.521 1.00 0.00 N ATOM 164 CA SER A 10 -2.717 -0.697 3.087 1.00 0.00 C ATOM 165 C SER A 10 -3.271 0.026 1.858 1.00 0.00 C ATOM 166 O SER A 10 -4.122 -0.510 1.149 1.00 0.00 O ATOM 167 CB SER A 10 -3.756 -0.705 4.211 1.00 0.00 C ATOM 168 OG SER A 10 -4.304 0.590 4.440 1.00 0.00 O ATOM 0 H SER A 10 -1.580 0.551 4.329 1.00 0.00 H new ATOM 0 HA SER A 10 -2.497 -1.732 2.824 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.558 -1.399 3.958 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.295 -1.071 5.128 1.00 0.00 H new ATOM 0 HG SER A 10 -3.578 1.231 4.590 1.00 0.00 H new ATOM 174 N ALA A 11 -2.766 1.232 1.642 1.00 0.00 N ATOM 175 CA ALA A 11 -3.199 2.033 0.511 1.00 0.00 C ATOM 176 C ALA A 11 -2.281 1.762 -0.683 1.00 0.00 C ATOM 177 O ALA A 11 -2.744 1.678 -1.820 1.00 0.00 O ATOM 178 CB ALA A 11 -3.217 3.511 0.908 1.00 0.00 C ATOM 0 H ALA A 11 -2.061 1.673 2.232 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.213 1.762 0.216 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.542 4.112 0.059 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.906 3.656 1.740 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.216 3.819 1.208 1.00 0.00 H new ATOM 184 N ILE A 12 -0.997 1.631 -0.384 1.00 0.00 N ATOM 185 CA ILE A 12 -0.011 1.370 -1.418 1.00 0.00 C ATOM 186 C ILE A 12 -0.162 -0.071 -1.909 1.00 0.00 C ATOM 187 O ILE A 12 -0.037 -0.339 -3.103 1.00 0.00 O ATOM 188 CB ILE A 12 1.395 1.704 -0.913 1.00 0.00 C ATOM 189 CG1 ILE A 12 1.797 0.782 0.240 1.00 0.00 C ATOM 190 CG2 ILE A 12 1.504 3.181 -0.531 1.00 0.00 C ATOM 191 CD1 ILE A 12 2.514 -0.465 -0.280 1.00 0.00 C ATOM 0 H ILE A 12 -0.617 1.701 0.560 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.179 2.019 -2.278 1.00 0.00 H new ATOM 0 HB ILE A 12 2.100 1.529 -1.726 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.448 1.319 0.930 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.910 0.488 0.802 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.513 3.391 -0.176 1.00 0.00 H new ATOM 0 HG22 ILE A 12 1.290 3.799 -1.403 1.00 0.00 H new ATOM 0 HG23 ILE A 12 0.787 3.407 0.258 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.789 -1.103 0.560 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.852 -1.013 -0.950 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.413 -0.169 -0.820 1.00 0.00 H new ATOM 203 N ARG A 13 -0.428 -0.960 -0.964 1.00 0.00 N ATOM 204 CA ARG A 13 -0.597 -2.367 -1.285 1.00 0.00 C ATOM 205 C ARG A 13 -1.842 -2.567 -2.152 1.00 0.00 C ATOM 206 O ARG A 13 -1.843 -3.395 -3.061 1.00 0.00 O ATOM 207 CB ARG A 13 -0.727 -3.210 -0.016 1.00 0.00 C ATOM 208 CG ARG A 13 -2.126 -3.080 0.589 1.00 0.00 C ATOM 209 CD ARG A 13 -2.261 -3.937 1.849 1.00 0.00 C ATOM 210 NE ARG A 13 -2.148 -5.371 1.499 1.00 0.00 N ATOM 211 CZ ARG A 13 -1.841 -6.336 2.377 1.00 0.00 C ATOM 212 NH1 ARG A 13 -1.614 -6.027 3.661 1.00 0.00 N ATOM 213 NH2 ARG A 13 -1.760 -7.610 1.971 1.00 0.00 N ATOM 0 H ARG A 13 -0.531 -0.733 0.025 1.00 0.00 H new ATOM 0 HA ARG A 13 0.288 -2.691 -1.833 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.523 -4.255 -0.247 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.019 -2.893 0.713 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.325 -2.036 0.832 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.873 -3.385 -0.144 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.487 -3.667 2.567 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.221 -3.745 2.328 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.314 -5.641 0.530 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.675 -5.057 3.971 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.380 -6.762 4.329 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.932 -7.846 0.994 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.526 -8.344 2.639 1.00 0.00 H new ATOM 227 N ARG A 14 -2.872 -1.794 -1.840 1.00 0.00 N ATOM 228 CA ARG A 14 -4.120 -1.876 -2.578 1.00 0.00 C ATOM 229 C ARG A 14 -4.009 -1.106 -3.896 1.00 0.00 C ATOM 230 O ARG A 14 -4.596 -1.501 -4.902 1.00 0.00 O ATOM 231 CB ARG A 14 -5.282 -1.309 -1.761 1.00 0.00 C ATOM 232 CG ARG A 14 -6.224 -2.423 -1.300 1.00 0.00 C ATOM 233 CD ARG A 14 -7.401 -1.853 -0.506 1.00 0.00 C ATOM 234 NE ARG A 14 -7.105 -1.899 0.943 1.00 0.00 N ATOM 235 CZ ARG A 14 -7.144 -3.016 1.683 1.00 0.00 C ATOM 236 NH1 ARG A 14 -7.467 -4.185 1.114 1.00 0.00 N ATOM 237 NH2 ARG A 14 -6.860 -2.963 2.991 1.00 0.00 N ATOM 0 H ARG A 14 -2.867 -1.108 -1.085 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.315 -2.929 -2.783 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.894 -0.774 -0.894 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.834 -0.586 -2.361 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.596 -2.971 -2.166 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.676 -3.135 -0.683 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.594 -0.825 -0.813 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.305 -2.424 -0.719 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.856 -1.026 1.408 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.683 -4.225 0.118 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.497 -5.035 1.677 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.614 -2.073 3.424 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -6.890 -3.813 3.554 1.00 0.00 H new ATOM 251 N ALA A 15 -3.251 -0.020 -3.847 1.00 0.00 N ATOM 252 CA ALA A 15 -3.055 0.809 -5.024 1.00 0.00 C ATOM 253 C ALA A 15 -2.040 0.139 -5.952 1.00 0.00 C ATOM 254 O ALA A 15 -2.107 0.298 -7.170 1.00 0.00 O ATOM 255 CB ALA A 15 -2.616 2.211 -4.595 1.00 0.00 C ATOM 0 H ALA A 15 -2.766 0.305 -3.011 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.988 0.915 -5.578 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -2.469 2.832 -5.478 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.385 2.655 -3.962 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.681 2.145 -4.038 1.00 0.00 H new ATOM 261 N SER A 16 -1.123 -0.597 -5.340 1.00 0.00 N ATOM 262 CA SER A 16 -0.095 -1.292 -6.096 1.00 0.00 C ATOM 263 C SER A 16 -0.647 -2.611 -6.640 1.00 0.00 C ATOM 264 O SER A 16 0.054 -3.341 -7.338 1.00 0.00 O ATOM 265 CB SER A 16 1.143 -1.549 -5.235 1.00 0.00 C ATOM 266 OG SER A 16 2.242 -2.023 -6.008 1.00 0.00 O ATOM 0 H SER A 16 -1.071 -0.727 -4.330 1.00 0.00 H new ATOM 0 HA SER A 16 0.202 -0.658 -6.931 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.428 -0.628 -4.726 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.902 -2.279 -4.462 1.00 0.00 H new ATOM 0 HG SER A 16 1.911 -2.595 -6.732 1.00 0.00 H new ATOM 272 N THR A 17 -1.900 -2.877 -6.298 1.00 0.00 N ATOM 273 CA THR A 17 -2.554 -4.096 -6.743 1.00 0.00 C ATOM 274 C THR A 17 -3.591 -3.781 -7.823 1.00 0.00 C ATOM 275 O THR A 17 -4.793 -3.854 -7.574 1.00 0.00 O ATOM 276 CB THR A 17 -3.147 -4.790 -5.515 1.00 0.00 C ATOM 277 OG1 THR A 17 -3.639 -3.718 -4.715 1.00 0.00 O ATOM 278 CG2 THR A 17 -2.077 -5.447 -4.640 1.00 0.00 C ATOM 0 H THR A 17 -2.479 -2.269 -5.718 1.00 0.00 H new ATOM 0 HA THR A 17 -1.843 -4.779 -7.208 1.00 0.00 H new ATOM 0 HB THR A 17 -3.866 -5.543 -5.836 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.215 -3.142 -5.259 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.551 -5.925 -3.783 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.540 -6.196 -5.222 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.376 -4.689 -4.291 1.00 0.00 H new ATOM 286 N ILE A 18 -3.088 -3.437 -8.999 1.00 0.00 N ATOM 287 CA ILE A 18 -3.955 -3.110 -10.118 1.00 0.00 C ATOM 288 C ILE A 18 -3.877 -4.227 -11.161 1.00 0.00 C ATOM 289 O ILE A 18 -4.872 -4.895 -11.436 1.00 0.00 O ATOM 290 CB ILE A 18 -3.616 -1.725 -10.673 1.00 0.00 C ATOM 291 CG1 ILE A 18 -3.645 -0.669 -9.566 1.00 0.00 C ATOM 292 CG2 ILE A 18 -4.539 -1.360 -11.837 1.00 0.00 C ATOM 293 CD1 ILE A 18 -5.083 -0.288 -9.208 1.00 0.00 C ATOM 0 H ILE A 18 -2.090 -3.378 -9.201 1.00 0.00 H new ATOM 0 HA ILE A 18 -4.993 -3.050 -9.791 1.00 0.00 H new ATOM 0 HB ILE A 18 -2.599 -1.753 -11.065 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -3.135 -1.051 -8.681 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -3.100 0.218 -9.890 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -4.277 -0.371 -12.213 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -4.425 -2.094 -12.635 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -5.573 -1.355 -11.493 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -5.074 0.464 -8.419 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -5.582 0.116 -10.089 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -5.618 -1.172 -8.861 1.00 0.00 H new ATOM 305 N GLU A 19 -2.685 -4.394 -11.714 1.00 0.00 N ATOM 306 CA GLU A 19 -2.463 -5.418 -12.721 1.00 0.00 C ATOM 307 C GLU A 19 -0.979 -5.495 -13.082 1.00 0.00 C ATOM 308 O GLU A 19 -0.352 -6.542 -12.926 1.00 0.00 O ATOM 309 CB GLU A 19 -3.317 -5.158 -13.964 1.00 0.00 C ATOM 310 CG GLU A 19 -3.460 -6.427 -14.806 1.00 0.00 C ATOM 311 CD GLU A 19 -4.296 -7.479 -14.074 1.00 0.00 C ATOM 312 OE1 GLU A 19 -5.439 -7.138 -13.702 1.00 0.00 O ATOM 313 OE2 GLU A 19 -3.772 -8.601 -13.903 1.00 0.00 O ATOM 0 H GLU A 19 -1.862 -3.837 -11.484 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.766 -6.380 -12.306 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.303 -4.803 -13.664 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.863 -4.369 -14.563 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.929 -6.184 -15.760 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.473 -6.833 -15.030 1.00 0.00 H new ATOM 320 N MET A 20 -0.459 -4.373 -13.559 1.00 0.00 N ATOM 321 CA MET A 20 0.940 -4.301 -13.943 1.00 0.00 C ATOM 322 C MET A 20 1.758 -3.544 -12.895 1.00 0.00 C ATOM 323 O MET A 20 1.229 -2.686 -12.190 1.00 0.00 O ATOM 324 CB MET A 20 1.062 -3.594 -15.295 1.00 0.00 C ATOM 325 CG MET A 20 0.465 -4.447 -16.416 1.00 0.00 C ATOM 326 SD MET A 20 1.386 -5.967 -16.583 1.00 0.00 S ATOM 327 CE MET A 20 0.794 -6.514 -18.176 1.00 0.00 C ATOM 0 H MET A 20 -0.982 -3.507 -13.688 1.00 0.00 H new ATOM 0 HA MET A 20 1.330 -5.316 -14.017 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.551 -2.632 -15.254 1.00 0.00 H new ATOM 0 HB3 MET A 20 2.111 -3.389 -15.509 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.580 -4.667 -16.199 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.486 -3.894 -17.355 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.272 -7.458 -18.437 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.286 -6.653 -18.135 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.035 -5.765 -18.930 1.00 0.00 H new ATOM 337 N PRO A 21 3.070 -3.898 -12.824 1.00 0.00 N ATOM 338 CA PRO A 21 3.966 -3.262 -11.874 1.00 0.00 C ATOM 339 C PRO A 21 4.337 -1.849 -12.331 1.00 0.00 C ATOM 340 O PRO A 21 5.486 -1.588 -12.682 1.00 0.00 O ATOM 341 CB PRO A 21 5.166 -4.190 -11.783 1.00 0.00 C ATOM 342 CG PRO A 21 5.110 -5.067 -13.024 1.00 0.00 C ATOM 343 CD PRO A 21 3.731 -4.909 -13.644 1.00 0.00 C ATOM 0 HA PRO A 21 3.510 -3.124 -10.894 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.096 -3.623 -11.747 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.125 -4.793 -10.876 1.00 0.00 H new ATOM 0 HG2 PRO A 21 5.884 -4.774 -13.734 1.00 0.00 H new ATOM 0 HG3 PRO A 21 5.294 -6.109 -12.764 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.799 -4.592 -14.685 1.00 0.00 H new ATOM 0 HD3 PRO A 21 3.181 -5.850 -13.632 1.00 0.00 H new ATOM 351 N GLN A 22 3.341 -0.975 -12.312 1.00 0.00 N ATOM 352 CA GLN A 22 3.547 0.404 -12.720 1.00 0.00 C ATOM 353 C GLN A 22 4.463 0.464 -13.944 1.00 0.00 C ATOM 354 O GLN A 22 5.600 0.925 -13.851 1.00 0.00 O ATOM 355 CB GLN A 22 4.115 1.237 -11.569 1.00 0.00 C ATOM 356 CG GLN A 22 5.360 0.575 -10.975 1.00 0.00 C ATOM 357 CD GLN A 22 6.003 1.469 -9.913 1.00 0.00 C ATOM 358 OE1 GLN A 22 6.567 2.511 -10.201 1.00 0.00 O ATOM 359 NE2 GLN A 22 5.885 1.005 -8.672 1.00 0.00 N ATOM 0 H GLN A 22 2.389 -1.196 -12.020 1.00 0.00 H new ATOM 0 HA GLN A 22 2.581 0.830 -12.992 1.00 0.00 H new ATOM 0 HB2 GLN A 22 4.366 2.235 -11.927 1.00 0.00 H new ATOM 0 HB3 GLN A 22 3.358 1.357 -10.794 1.00 0.00 H new ATOM 0 HG2 GLN A 22 5.090 -0.384 -10.533 1.00 0.00 H new ATOM 0 HG3 GLN A 22 6.080 0.370 -11.767 1.00 0.00 H new ATOM 0 HE21 GLN A 22 5.400 0.124 -8.501 1.00 0.00 H new ATOM 0 HE22 GLN A 22 6.280 1.530 -7.892 1.00 0.00 H new ATOM 368 N GLN A 23 3.934 -0.009 -15.063 1.00 0.00 N ATOM 369 CA GLN A 23 4.690 -0.015 -16.304 1.00 0.00 C ATOM 370 C GLN A 23 5.892 -0.956 -16.189 1.00 0.00 C ATOM 371 O GLN A 23 6.329 -1.278 -15.085 1.00 0.00 O ATOM 372 CB GLN A 23 5.135 1.399 -16.681 1.00 0.00 C ATOM 373 CG GLN A 23 4.428 1.875 -17.952 1.00 0.00 C ATOM 374 CD GLN A 23 3.953 3.322 -17.805 1.00 0.00 C ATOM 375 OE1 GLN A 23 4.193 3.984 -16.809 1.00 0.00 O ATOM 376 NE2 GLN A 23 3.268 3.775 -18.851 1.00 0.00 N ATOM 0 H GLN A 23 2.991 -0.391 -15.136 1.00 0.00 H new ATOM 0 HA GLN A 23 4.042 -0.381 -17.100 1.00 0.00 H new ATOM 0 HB2 GLN A 23 4.917 2.084 -15.861 1.00 0.00 H new ATOM 0 HB3 GLN A 23 6.214 1.416 -16.833 1.00 0.00 H new ATOM 0 HG2 GLN A 23 5.106 1.796 -18.801 1.00 0.00 H new ATOM 0 HG3 GLN A 23 3.576 1.228 -18.163 1.00 0.00 H new ATOM 0 HE21 GLN A 23 3.102 3.168 -19.654 1.00 0.00 H new ATOM 0 HE22 GLN A 23 2.908 4.729 -18.851 1.00 0.00 H new ATOM 385 N ALA A 24 6.392 -1.369 -17.344 1.00 0.00 N ATOM 386 CA ALA A 24 7.534 -2.266 -17.387 1.00 0.00 C ATOM 387 C ALA A 24 8.250 -2.109 -18.730 1.00 0.00 C ATOM 388 O ALA A 24 9.420 -1.734 -18.774 1.00 0.00 O ATOM 389 CB ALA A 24 7.065 -3.702 -17.141 1.00 0.00 C ATOM 0 H ALA A 24 6.027 -1.099 -18.257 1.00 0.00 H new ATOM 0 HA ALA A 24 8.248 -2.017 -16.602 1.00 0.00 H new ATOM 0 HB1 ALA A 24 7.922 -4.375 -17.173 1.00 0.00 H new ATOM 0 HB2 ALA A 24 6.589 -3.767 -16.162 1.00 0.00 H new ATOM 0 HB3 ALA A 24 6.350 -3.988 -17.912 1.00 0.00 H new ATOM 395 N CYS A 25 7.516 -2.405 -19.794 1.00 0.00 N ATOM 396 CA CYS A 25 8.067 -2.301 -21.134 1.00 0.00 C ATOM 397 C CYS A 25 7.703 -0.926 -21.698 1.00 0.00 C ATOM 398 O CYS A 25 8.146 0.098 -21.181 1.00 0.00 O ATOM 399 CB CYS A 25 7.576 -3.436 -22.036 1.00 0.00 C ATOM 400 SG CYS A 25 8.828 -4.769 -22.102 1.00 0.00 S ATOM 0 H CYS A 25 6.546 -2.716 -19.754 1.00 0.00 H new ATOM 0 HA CYS A 25 9.152 -2.400 -21.093 1.00 0.00 H new ATOM 0 HB2 CYS A 25 6.633 -3.830 -21.658 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.383 -3.057 -23.040 1.00 0.00 H new ATOM 0 HG CYS A 25 8.401 -5.728 -22.868 1.00 0.00 H new TER 406 CYS A 25