USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 227 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 1 GLY N :NH3+ 172:sc= 1.25 (180deg=0) USER MOD Set 1.2: A 19 SER OG : rot -171:sc= 1.09 USER MOD Single : A 5 SER OG : rot -86:sc= 1.28 USER MOD Single : A 10 GLN :FLIP amide:sc=-0.000268 F(o=-1.1,f=-0.00027) USER MOD Single : A 11 LYS NZ :NH3+ 167:sc= -0.0225 (180deg=-0.175) USER MOD Single : A 16 MET CE :methyl 156:sc= -0.247 (180deg=-0.997) USER MOD Single : A 18 HIS : no HD1:sc= -0.927 K(o=-0.93,f=-3.5!) USER MOD Single : A 32 GLN : amide:sc= 0.241 X(o=0.24,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.776 -10.946 0.690 1.00 0.00 N ATOM 2 CA GLY A 1 -6.613 -10.881 -0.528 1.00 0.00 C ATOM 3 C GLY A 1 -6.440 -9.568 -1.252 1.00 0.00 C ATOM 4 O GLY A 1 -5.348 -9.002 -1.268 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.019 -11.799 1.233 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.772 -10.982 0.420 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.948 -10.103 1.275 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.350 -11.702 -1.195 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.661 -11.013 -0.258 1.00 0.00 H new ATOM 10 N LEU A 2 -7.516 -9.080 -1.845 1.00 0.00 N ATOM 11 CA LEU A 2 -7.498 -7.805 -2.536 1.00 0.00 C ATOM 12 C LEU A 2 -8.840 -7.104 -2.382 1.00 0.00 C ATOM 13 O LEU A 2 -9.839 -7.744 -2.052 1.00 0.00 O ATOM 14 CB LEU A 2 -7.133 -7.996 -4.019 1.00 0.00 C ATOM 15 CG LEU A 2 -7.782 -9.196 -4.731 1.00 0.00 C ATOM 16 CD1 LEU A 2 -9.263 -8.962 -4.990 1.00 0.00 C ATOM 17 CD2 LEU A 2 -7.057 -9.487 -6.035 1.00 0.00 C ATOM 0 H LEU A 2 -8.420 -9.553 -1.861 1.00 0.00 H new ATOM 0 HA LEU A 2 -6.732 -7.173 -2.086 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.407 -7.089 -4.558 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.050 -8.098 -4.095 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.695 -10.060 -4.073 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.686 -9.831 -5.494 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.778 -8.806 -4.042 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.387 -8.081 -5.620 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -7.525 -10.338 -6.530 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.113 -8.614 -6.685 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.012 -9.718 -5.827 1.00 0.00 H new ATOM 29 N ILE A 3 -8.845 -5.788 -2.584 1.00 0.00 N ATOM 30 CA ILE A 3 -10.072 -4.992 -2.531 1.00 0.00 C ATOM 31 C ILE A 3 -10.656 -4.953 -1.114 1.00 0.00 C ATOM 32 O ILE A 3 -11.396 -5.849 -0.699 1.00 0.00 O ATOM 33 CB ILE A 3 -11.130 -5.513 -3.536 1.00 0.00 C ATOM 34 CG1 ILE A 3 -10.579 -5.428 -4.966 1.00 0.00 C ATOM 35 CG2 ILE A 3 -12.430 -4.723 -3.417 1.00 0.00 C ATOM 36 CD1 ILE A 3 -11.516 -5.990 -6.013 1.00 0.00 C ATOM 0 H ILE A 3 -8.006 -5.245 -2.788 1.00 0.00 H new ATOM 0 HA ILE A 3 -9.804 -3.975 -2.816 1.00 0.00 H new ATOM 0 HB ILE A 3 -11.348 -6.555 -3.301 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -10.367 -4.385 -5.203 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -9.631 -5.965 -5.013 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -13.156 -5.108 -4.133 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -12.827 -4.825 -2.407 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -12.237 -3.671 -3.626 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -11.059 -5.896 -6.998 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -11.709 -7.042 -5.802 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -12.456 -5.438 -5.994 1.00 0.00 H new ATOM 48 N GLU A 4 -10.320 -3.898 -0.378 1.00 0.00 N ATOM 49 CA GLU A 4 -10.790 -3.731 0.990 1.00 0.00 C ATOM 50 C GLU A 4 -11.371 -2.337 1.208 1.00 0.00 C ATOM 51 O GLU A 4 -12.561 -2.190 1.496 1.00 0.00 O ATOM 52 CB GLU A 4 -9.658 -3.979 1.991 1.00 0.00 C ATOM 53 CG GLU A 4 -9.282 -5.442 2.154 1.00 0.00 C ATOM 54 CD GLU A 4 -10.411 -6.272 2.731 1.00 0.00 C ATOM 55 OE1 GLU A 4 -11.108 -5.785 3.648 1.00 0.00 O ATOM 56 OE2 GLU A 4 -10.607 -7.414 2.273 1.00 0.00 O ATOM 0 H GLU A 4 -9.720 -3.143 -0.710 1.00 0.00 H new ATOM 0 HA GLU A 4 -11.577 -4.467 1.155 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.777 -3.422 1.672 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.952 -3.581 2.962 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.995 -5.850 1.185 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.410 -5.519 2.804 1.00 0.00 H new ATOM 63 N SER A 5 -10.534 -1.320 1.062 1.00 0.00 N ATOM 64 CA SER A 5 -10.956 0.051 1.304 1.00 0.00 C ATOM 65 C SER A 5 -10.967 0.855 0.005 1.00 0.00 C ATOM 66 O SER A 5 -9.925 1.027 -0.633 1.00 0.00 O ATOM 67 CB SER A 5 -10.042 0.707 2.345 1.00 0.00 C ATOM 68 OG SER A 5 -8.670 0.521 2.022 1.00 0.00 O ATOM 0 H SER A 5 -9.560 -1.419 0.777 1.00 0.00 H new ATOM 0 HA SER A 5 -11.974 0.037 1.695 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.262 1.773 2.404 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.246 0.284 3.329 1.00 0.00 H new ATOM 0 HG SER A 5 -8.361 -0.335 2.387 1.00 0.00 H new ATOM 74 N ILE A 6 -12.154 1.336 -0.378 1.00 0.00 N ATOM 75 CA ILE A 6 -12.338 2.075 -1.630 1.00 0.00 C ATOM 76 C ILE A 6 -11.817 1.240 -2.795 1.00 0.00 C ATOM 77 O ILE A 6 -10.825 1.592 -3.439 1.00 0.00 O ATOM 78 CB ILE A 6 -11.618 3.444 -1.614 1.00 0.00 C ATOM 79 CG1 ILE A 6 -11.890 4.190 -0.302 1.00 0.00 C ATOM 80 CG2 ILE A 6 -12.070 4.291 -2.801 1.00 0.00 C ATOM 81 CD1 ILE A 6 -11.157 5.509 -0.190 1.00 0.00 C ATOM 0 H ILE A 6 -13.009 1.225 0.167 1.00 0.00 H new ATOM 0 HA ILE A 6 -13.405 2.266 -1.745 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.545 3.266 -1.691 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -12.961 4.371 -0.212 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -11.603 3.553 0.534 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -11.556 5.252 -2.779 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -11.831 3.773 -3.730 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -13.146 4.453 -2.743 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -11.398 5.979 0.763 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -10.083 5.334 -0.247 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -11.462 6.165 -1.005 1.00 0.00 H new ATOM 93 N ALA A 7 -12.498 0.126 -3.042 1.00 0.00 N ATOM 94 CA ALA A 7 -12.039 -0.881 -3.988 1.00 0.00 C ATOM 95 C ALA A 7 -10.642 -1.363 -3.600 1.00 0.00 C ATOM 96 O ALA A 7 -10.489 -2.112 -2.638 1.00 0.00 O ATOM 97 CB ALA A 7 -12.091 -0.362 -5.421 1.00 0.00 C ATOM 0 H ALA A 7 -13.384 -0.103 -2.591 1.00 0.00 H new ATOM 0 HA ALA A 7 -12.713 -1.736 -3.945 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -11.742 -1.138 -6.102 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -13.117 -0.092 -5.673 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -11.452 0.516 -5.513 1.00 0.00 H new ATOM 103 N CYS A 8 -9.627 -0.912 -4.308 1.00 0.00 N ATOM 104 CA CYS A 8 -8.260 -1.244 -3.962 1.00 0.00 C ATOM 105 C CYS A 8 -7.388 -0.004 -4.059 1.00 0.00 C ATOM 106 O CYS A 8 -7.634 0.877 -4.890 1.00 0.00 O ATOM 107 CB CYS A 8 -7.728 -2.340 -4.884 1.00 0.00 C ATOM 108 SG CYS A 8 -7.785 -1.923 -6.656 1.00 0.00 S ATOM 0 H CYS A 8 -9.723 -0.313 -5.128 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.236 -1.615 -2.937 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.697 -2.562 -4.608 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -8.305 -3.250 -4.718 1.00 0.00 H new ATOM 113 N ILE A 9 -6.381 0.066 -3.205 1.00 0.00 N ATOM 114 CA ILE A 9 -5.484 1.203 -3.174 1.00 0.00 C ATOM 115 C ILE A 9 -4.471 1.105 -4.307 1.00 0.00 C ATOM 116 O ILE A 9 -3.867 0.051 -4.523 1.00 0.00 O ATOM 117 CB ILE A 9 -4.742 1.292 -1.825 1.00 0.00 C ATOM 118 CG1 ILE A 9 -5.736 1.288 -0.656 1.00 0.00 C ATOM 119 CG2 ILE A 9 -3.878 2.543 -1.784 1.00 0.00 C ATOM 120 CD1 ILE A 9 -5.084 1.476 0.697 1.00 0.00 C ATOM 0 H ILE A 9 -6.165 -0.658 -2.520 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.084 2.104 -3.299 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.099 0.418 -1.726 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.468 2.081 -0.810 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.282 0.345 -0.658 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.359 2.595 -0.827 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.147 2.507 -2.592 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.508 3.424 -1.904 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.848 1.462 1.474 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.373 0.669 0.873 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.561 2.432 0.719 1.00 0.00 H new ATOM 132 N GLN A 10 -4.306 2.199 -5.033 1.00 0.00 N ATOM 133 CA GLN A 10 -3.408 2.232 -6.178 1.00 0.00 C ATOM 134 C GLN A 10 -1.952 2.305 -5.734 1.00 0.00 C ATOM 135 O GLN A 10 -1.649 2.676 -4.596 1.00 0.00 O ATOM 136 CB GLN A 10 -3.734 3.420 -7.087 1.00 0.00 C ATOM 137 CG GLN A 10 -3.372 4.769 -6.491 1.00 0.00 C ATOM 138 CD GLN A 10 -3.742 5.934 -7.389 1.00 0.00 C ATOM 139 OE1 GLN A 10 -4.803 5.781 -8.169 1.00 0.00 O flip ATOM 140 NE2 GLN A 10 -3.080 6.974 -7.375 1.00 0.00 N flip ATOM 0 H GLN A 10 -4.785 3.081 -4.849 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.553 1.307 -6.737 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.205 3.298 -8.032 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -4.800 3.409 -7.315 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -3.876 4.883 -5.532 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -2.300 4.796 -6.293 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -2.270 7.054 -6.761 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -3.343 7.754 -7.977 1.00 0.00 H new ATOM 149 N LYS A 11 -1.062 1.945 -6.648 1.00 0.00 N ATOM 150 CA LYS A 11 0.370 1.983 -6.404 1.00 0.00 C ATOM 151 C LYS A 11 0.823 3.375 -5.979 1.00 0.00 C ATOM 152 O LYS A 11 0.453 4.375 -6.596 1.00 0.00 O ATOM 153 CB LYS A 11 1.120 1.568 -7.672 1.00 0.00 C ATOM 154 CG LYS A 11 2.637 1.652 -7.552 1.00 0.00 C ATOM 155 CD LYS A 11 3.324 1.354 -8.877 1.00 0.00 C ATOM 156 CE LYS A 11 3.018 2.410 -9.929 1.00 0.00 C ATOM 157 NZ LYS A 11 3.516 3.757 -9.538 1.00 0.00 N ATOM 0 H LYS A 11 -1.315 1.618 -7.581 1.00 0.00 H new ATOM 0 HA LYS A 11 0.594 1.288 -5.594 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.842 0.545 -7.927 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.796 2.202 -8.497 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.920 2.648 -7.211 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.982 0.946 -6.796 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.401 1.298 -8.722 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.003 0.377 -9.240 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.471 2.118 -10.876 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.941 2.456 -10.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.486 4.391 -10.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.915 4.143 -8.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.495 3.679 -9.196 1.00 0.00 H new ATOM 171 N GLY A 12 1.610 3.429 -4.916 1.00 0.00 N ATOM 172 CA GLY A 12 2.202 4.683 -4.497 1.00 0.00 C ATOM 173 C GLY A 12 1.433 5.373 -3.388 1.00 0.00 C ATOM 174 O GLY A 12 1.840 6.436 -2.922 1.00 0.00 O ATOM 0 H GLY A 12 1.850 2.626 -4.335 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.223 4.500 -4.161 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.264 5.351 -5.356 1.00 0.00 H new ATOM 178 N LEU A 13 0.324 4.788 -2.965 1.00 0.00 N ATOM 179 CA LEU A 13 -0.445 5.365 -1.875 1.00 0.00 C ATOM 180 C LEU A 13 -0.176 4.619 -0.573 1.00 0.00 C ATOM 181 O LEU A 13 0.132 3.423 -0.585 1.00 0.00 O ATOM 182 CB LEU A 13 -1.940 5.349 -2.189 1.00 0.00 C ATOM 183 CG LEU A 13 -2.381 6.236 -3.355 1.00 0.00 C ATOM 184 CD1 LEU A 13 -3.897 6.291 -3.435 1.00 0.00 C ATOM 185 CD2 LEU A 13 -1.808 7.640 -3.216 1.00 0.00 C ATOM 0 H LEU A 13 -0.060 3.926 -3.353 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.129 6.402 -1.758 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.237 4.323 -2.405 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.484 5.657 -1.296 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.997 5.800 -4.277 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.195 6.926 -4.270 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.290 5.286 -3.586 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.296 6.701 -2.507 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.136 8.252 -4.057 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.158 8.085 -2.285 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.719 7.589 -3.207 1.00 0.00 H new ATOM 197 N PRO A 14 -0.270 5.330 0.567 1.00 0.00 N ATOM 198 CA PRO A 14 -0.007 4.757 1.890 1.00 0.00 C ATOM 199 C PRO A 14 -0.977 3.641 2.257 1.00 0.00 C ATOM 200 O PRO A 14 -2.196 3.828 2.248 1.00 0.00 O ATOM 201 CB PRO A 14 -0.186 5.939 2.853 1.00 0.00 C ATOM 202 CG PRO A 14 -0.103 7.157 2.004 1.00 0.00 C ATOM 203 CD PRO A 14 -0.632 6.756 0.656 1.00 0.00 C ATOM 0 HA PRO A 14 0.983 4.302 1.927 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.145 5.884 3.368 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.588 5.941 3.620 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.692 7.970 2.429 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.925 7.513 1.930 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.710 6.904 0.585 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.177 7.338 -0.145 1.00 0.00 H new ATOM 211 N CYS A 15 -0.420 2.490 2.590 1.00 0.00 N ATOM 212 CA CYS A 15 -1.201 1.345 3.030 1.00 0.00 C ATOM 213 C CYS A 15 -0.607 0.789 4.318 1.00 0.00 C ATOM 214 O CYS A 15 0.509 1.149 4.694 1.00 0.00 O ATOM 215 CB CYS A 15 -1.212 0.265 1.945 1.00 0.00 C ATOM 216 SG CYS A 15 0.447 -0.276 1.411 1.00 0.00 S ATOM 0 H CYS A 15 0.586 2.322 2.563 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.228 1.661 3.215 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.762 -0.600 2.315 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.755 0.642 1.078 1.00 0.00 H new ATOM 221 N MET A 16 -1.364 -0.045 5.015 1.00 0.00 N ATOM 222 CA MET A 16 -0.847 -0.741 6.191 1.00 0.00 C ATOM 223 C MET A 16 -1.245 -2.213 6.163 1.00 0.00 C ATOM 224 O MET A 16 -0.939 -2.967 7.088 1.00 0.00 O ATOM 225 CB MET A 16 -1.357 -0.098 7.487 1.00 0.00 C ATOM 226 CG MET A 16 -0.868 1.329 7.723 1.00 0.00 C ATOM 227 SD MET A 16 -1.416 1.993 9.305 1.00 0.00 S ATOM 228 CE MET A 16 -0.669 0.824 10.439 1.00 0.00 C ATOM 0 H MET A 16 -2.336 -0.258 4.790 1.00 0.00 H new ATOM 0 HA MET A 16 0.240 -0.661 6.166 1.00 0.00 H new ATOM 0 HB2 MET A 16 -2.447 -0.097 7.472 1.00 0.00 H new ATOM 0 HB3 MET A 16 -1.050 -0.717 8.330 1.00 0.00 H new ATOM 0 HG2 MET A 16 0.221 1.348 7.682 1.00 0.00 H new ATOM 0 HG3 MET A 16 -1.228 1.971 6.919 1.00 0.00 H new ATOM 0 HE1 MET A 16 -0.540 1.294 11.414 1.00 0.00 H new ATOM 0 HE2 MET A 16 -1.314 -0.049 10.540 1.00 0.00 H new ATOM 0 HE3 MET A 16 0.303 0.514 10.054 1.00 0.00 H new ATOM 238 N GLU A 17 -1.918 -2.619 5.097 1.00 0.00 N ATOM 239 CA GLU A 17 -2.374 -3.989 4.953 1.00 0.00 C ATOM 240 C GLU A 17 -2.344 -4.381 3.479 1.00 0.00 C ATOM 241 O GLU A 17 -2.599 -3.561 2.600 1.00 0.00 O ATOM 242 CB GLU A 17 -3.786 -4.135 5.538 1.00 0.00 C ATOM 243 CG GLU A 17 -4.247 -5.577 5.671 1.00 0.00 C ATOM 244 CD GLU A 17 -3.197 -6.455 6.319 1.00 0.00 C ATOM 245 OE1 GLU A 17 -3.158 -6.526 7.566 1.00 0.00 O ATOM 246 OE2 GLU A 17 -2.399 -7.067 5.579 1.00 0.00 O ATOM 0 H GLU A 17 -2.161 -2.012 4.314 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.712 -4.658 5.502 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.813 -3.662 6.520 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.490 -3.595 4.904 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.162 -5.611 6.262 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.490 -5.972 4.684 1.00 0.00 H new ATOM 253 N HIS A 18 -2.016 -5.643 3.229 1.00 0.00 N ATOM 254 CA HIS A 18 -1.770 -6.138 1.876 1.00 0.00 C ATOM 255 C HIS A 18 -3.052 -6.234 1.061 1.00 0.00 C ATOM 256 O HIS A 18 -3.056 -5.923 -0.127 1.00 0.00 O ATOM 257 CB HIS A 18 -1.084 -7.507 1.922 1.00 0.00 C ATOM 258 CG HIS A 18 0.370 -7.461 2.277 1.00 0.00 C ATOM 259 ND1 HIS A 18 1.366 -7.883 1.422 1.00 0.00 N ATOM 260 CD2 HIS A 18 0.997 -7.044 3.400 1.00 0.00 C ATOM 261 CE1 HIS A 18 2.541 -7.722 2.004 1.00 0.00 C ATOM 262 NE2 HIS A 18 2.341 -7.214 3.203 1.00 0.00 N ATOM 0 H HIS A 18 -1.913 -6.352 3.955 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.114 -5.418 1.386 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.602 -8.135 2.647 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.193 -7.987 0.949 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.525 -6.650 4.288 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.500 -7.965 1.571 1.00 0.00 H new ATOM 0 HE2 HIS A 18 3.071 -6.984 3.877 1.00 0.00 H new ATOM 271 N SER A 19 -4.132 -6.655 1.703 1.00 0.00 N ATOM 272 CA SER A 19 -5.400 -6.875 1.016 1.00 0.00 C ATOM 273 C SER A 19 -6.013 -5.577 0.487 1.00 0.00 C ATOM 274 O SER A 19 -6.851 -5.603 -0.413 1.00 0.00 O ATOM 275 CB SER A 19 -6.380 -7.572 1.952 1.00 0.00 C ATOM 276 OG SER A 19 -5.853 -8.807 2.408 1.00 0.00 O ATOM 0 H SER A 19 -4.157 -6.852 2.703 1.00 0.00 H new ATOM 0 HA SER A 19 -5.196 -7.508 0.152 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.596 -6.928 2.804 1.00 0.00 H new ATOM 0 HB3 SER A 19 -7.324 -7.744 1.435 1.00 0.00 H new ATOM 0 HG SER A 19 -6.549 -9.302 2.890 1.00 0.00 H new ATOM 282 N ASP A 20 -5.599 -4.444 1.041 1.00 0.00 N ATOM 283 CA ASP A 20 -6.114 -3.151 0.594 1.00 0.00 C ATOM 284 C ASP A 20 -5.597 -2.816 -0.796 1.00 0.00 C ATOM 285 O ASP A 20 -6.277 -2.155 -1.582 1.00 0.00 O ATOM 286 CB ASP A 20 -5.734 -2.033 1.566 1.00 0.00 C ATOM 287 CG ASP A 20 -6.476 -2.119 2.882 1.00 0.00 C ATOM 288 OD1 ASP A 20 -7.645 -1.688 2.938 1.00 0.00 O ATOM 289 OD2 ASP A 20 -5.891 -2.602 3.872 1.00 0.00 O ATOM 0 H ASP A 20 -4.914 -4.391 1.795 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.201 -3.228 0.563 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.661 -2.073 1.756 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.940 -1.069 1.101 1.00 0.00 H new ATOM 294 N CYS A 21 -4.401 -3.286 -1.098 1.00 0.00 N ATOM 295 CA CYS A 21 -3.774 -3.020 -2.381 1.00 0.00 C ATOM 296 C CYS A 21 -4.240 -4.050 -3.412 1.00 0.00 C ATOM 297 O CYS A 21 -4.441 -5.222 -3.095 1.00 0.00 O ATOM 298 CB CYS A 21 -2.254 -3.061 -2.223 1.00 0.00 C ATOM 299 SG CYS A 21 -1.622 -2.061 -0.836 1.00 0.00 S ATOM 0 H CYS A 21 -3.840 -3.858 -0.467 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.063 -2.029 -2.732 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.942 -4.096 -2.082 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.794 -2.712 -3.148 1.00 0.00 H new ATOM 304 N CYS A 22 -4.420 -3.590 -4.648 1.00 0.00 N ATOM 305 CA CYS A 22 -5.010 -4.405 -5.719 1.00 0.00 C ATOM 306 C CYS A 22 -4.166 -5.633 -6.072 1.00 0.00 C ATOM 307 O CYS A 22 -4.703 -6.626 -6.566 1.00 0.00 O ATOM 308 CB CYS A 22 -5.239 -3.558 -6.975 1.00 0.00 C ATOM 309 SG CYS A 22 -6.967 -3.546 -7.558 1.00 0.00 S ATOM 0 H CYS A 22 -4.164 -2.647 -4.939 1.00 0.00 H new ATOM 0 HA CYS A 22 -5.964 -4.768 -5.337 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.928 -2.533 -6.771 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.599 -3.932 -7.774 1.00 0.00 H new ATOM 314 N ARG A 23 -2.856 -5.572 -5.844 1.00 0.00 N ATOM 315 CA ARG A 23 -1.999 -6.726 -6.104 1.00 0.00 C ATOM 316 C ARG A 23 -1.798 -7.551 -4.835 1.00 0.00 C ATOM 317 O ARG A 23 -1.043 -8.525 -4.830 1.00 0.00 O ATOM 318 CB ARG A 23 -0.635 -6.307 -6.672 1.00 0.00 C ATOM 319 CG ARG A 23 -0.717 -5.547 -7.986 1.00 0.00 C ATOM 320 CD ARG A 23 0.614 -5.576 -8.738 1.00 0.00 C ATOM 321 NE ARG A 23 1.721 -5.006 -7.964 1.00 0.00 N ATOM 322 CZ ARG A 23 3.006 -5.299 -8.176 1.00 0.00 C ATOM 323 NH1 ARG A 23 3.352 -6.182 -9.102 1.00 0.00 N ATOM 324 NH2 ARG A 23 3.946 -4.713 -7.452 1.00 0.00 N ATOM 0 H ARG A 23 -2.371 -4.750 -5.485 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.505 -7.337 -6.851 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -0.123 -5.686 -5.937 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.025 -7.198 -6.818 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.498 -5.982 -8.610 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.003 -4.513 -7.792 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.854 -6.606 -9.001 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.509 -5.025 -9.672 1.00 0.00 H new ATOM 0 HE ARG A 23 1.496 -4.346 -7.219 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.634 -6.644 -9.660 1.00 0.00 H new ATOM 0 HH12 ARG A 23 4.336 -6.399 -9.257 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.689 -4.038 -6.732 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.928 -4.937 -7.614 1.00 0.00 H new ATOM 338 N GLY A 24 -2.472 -7.156 -3.760 1.00 0.00 N ATOM 339 CA GLY A 24 -2.371 -7.876 -2.506 1.00 0.00 C ATOM 340 C GLY A 24 -1.019 -7.704 -1.840 1.00 0.00 C ATOM 341 O GLY A 24 -0.637 -8.497 -0.981 1.00 0.00 O ATOM 0 H GLY A 24 -3.090 -6.345 -3.736 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.152 -7.530 -1.829 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.551 -8.936 -2.685 1.00 0.00 H new ATOM 345 N VAL A 25 -0.293 -6.668 -2.231 1.00 0.00 N ATOM 346 CA VAL A 25 1.033 -6.429 -1.690 1.00 0.00 C ATOM 347 C VAL A 25 1.207 -4.986 -1.209 1.00 0.00 C ATOM 348 O VAL A 25 1.121 -4.031 -1.982 1.00 0.00 O ATOM 349 CB VAL A 25 2.131 -6.803 -2.716 1.00 0.00 C ATOM 350 CG1 VAL A 25 1.854 -6.178 -4.072 1.00 0.00 C ATOM 351 CG2 VAL A 25 3.509 -6.407 -2.206 1.00 0.00 C ATOM 0 H VAL A 25 -0.600 -5.981 -2.920 1.00 0.00 H new ATOM 0 HA VAL A 25 1.142 -7.076 -0.820 1.00 0.00 H new ATOM 0 HB VAL A 25 2.114 -7.886 -2.840 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.642 -6.459 -4.770 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.894 -6.533 -4.447 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.827 -5.093 -3.974 1.00 0.00 H new ATOM 0 HG21 VAL A 25 4.263 -6.680 -2.945 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.539 -5.330 -2.038 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.714 -6.926 -1.270 1.00 0.00 H new ATOM 361 N CYS A 26 1.435 -4.851 0.089 1.00 0.00 N ATOM 362 CA CYS A 26 1.722 -3.564 0.707 1.00 0.00 C ATOM 363 C CYS A 26 3.138 -3.593 1.267 1.00 0.00 C ATOM 364 O CYS A 26 3.422 -4.351 2.193 1.00 0.00 O ATOM 365 CB CYS A 26 0.715 -3.281 1.830 1.00 0.00 C ATOM 366 SG CYS A 26 0.986 -1.720 2.732 1.00 0.00 S ATOM 0 H CYS A 26 1.426 -5.632 0.745 1.00 0.00 H new ATOM 0 HA CYS A 26 1.638 -2.772 -0.037 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.288 -3.267 1.403 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.747 -4.105 2.543 1.00 0.00 H new ATOM 371 N GLU A 27 4.025 -2.795 0.691 1.00 0.00 N ATOM 372 CA GLU A 27 5.423 -2.790 1.101 1.00 0.00 C ATOM 373 C GLU A 27 5.893 -1.376 1.393 1.00 0.00 C ATOM 374 O GLU A 27 5.620 -0.452 0.623 1.00 0.00 O ATOM 375 CB GLU A 27 6.302 -3.426 0.027 1.00 0.00 C ATOM 376 CG GLU A 27 6.280 -4.945 0.045 1.00 0.00 C ATOM 377 CD GLU A 27 6.983 -5.509 1.260 1.00 0.00 C ATOM 378 OE1 GLU A 27 8.232 -5.505 1.279 1.00 0.00 O ATOM 379 OE2 GLU A 27 6.298 -5.939 2.211 1.00 0.00 O ATOM 0 H GLU A 27 3.803 -2.143 -0.061 1.00 0.00 H new ATOM 0 HA GLU A 27 5.509 -3.379 2.014 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.974 -3.078 -0.952 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.328 -3.084 0.160 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.247 -5.293 0.030 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.757 -5.325 -0.858 1.00 0.00 H new ATOM 386 N ALA A 28 6.603 -1.221 2.508 1.00 0.00 N ATOM 387 CA ALA A 28 7.051 0.086 2.979 1.00 0.00 C ATOM 388 C ALA A 28 5.862 1.003 3.216 1.00 0.00 C ATOM 389 O ALA A 28 5.970 2.224 3.111 1.00 0.00 O ATOM 390 CB ALA A 28 8.028 0.711 1.997 1.00 0.00 C ATOM 0 H ALA A 28 6.883 -1.996 3.109 1.00 0.00 H new ATOM 0 HA ALA A 28 7.571 -0.053 3.927 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.347 1.684 2.371 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.897 0.062 1.886 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.542 0.835 1.029 1.00 0.00 H new ATOM 396 N LEU A 29 4.730 0.386 3.537 1.00 0.00 N ATOM 397 CA LEU A 29 3.476 1.091 3.760 1.00 0.00 C ATOM 398 C LEU A 29 3.022 1.833 2.505 1.00 0.00 C ATOM 399 O LEU A 29 2.359 2.869 2.587 1.00 0.00 O ATOM 400 CB LEU A 29 3.599 2.053 4.945 1.00 0.00 C ATOM 401 CG LEU A 29 4.012 1.407 6.269 1.00 0.00 C ATOM 402 CD1 LEU A 29 3.956 2.420 7.401 1.00 0.00 C ATOM 403 CD2 LEU A 29 3.126 0.210 6.582 1.00 0.00 C ATOM 0 H LEU A 29 4.658 -0.625 3.650 1.00 0.00 H new ATOM 0 HA LEU A 29 2.715 0.347 3.998 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.327 2.824 4.693 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.641 2.554 5.087 1.00 0.00 H new ATOM 0 HG LEU A 29 5.040 1.058 6.171 1.00 0.00 H new ATOM 0 HD11 LEU A 29 4.253 1.940 8.334 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.635 3.245 7.185 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.940 2.802 7.497 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.436 -0.235 7.527 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.088 0.535 6.657 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.218 -0.529 5.786 1.00 0.00 H new ATOM 415 N PHE A 30 3.394 1.303 1.345 1.00 0.00 N ATOM 416 CA PHE A 30 2.914 1.815 0.067 1.00 0.00 C ATOM 417 C PHE A 30 2.530 0.656 -0.842 1.00 0.00 C ATOM 418 O PHE A 30 3.273 -0.322 -0.968 1.00 0.00 O ATOM 419 CB PHE A 30 3.974 2.679 -0.621 1.00 0.00 C ATOM 420 CG PHE A 30 4.183 4.020 0.020 1.00 0.00 C ATOM 421 CD1 PHE A 30 3.277 5.046 -0.192 1.00 0.00 C ATOM 422 CD2 PHE A 30 5.281 4.258 0.829 1.00 0.00 C ATOM 423 CE1 PHE A 30 3.461 6.283 0.390 1.00 0.00 C ATOM 424 CE2 PHE A 30 5.472 5.495 1.415 1.00 0.00 C ATOM 425 CZ PHE A 30 4.560 6.509 1.195 1.00 0.00 C ATOM 0 H PHE A 30 4.032 0.512 1.264 1.00 0.00 H new ATOM 0 HA PHE A 30 2.040 2.437 0.260 1.00 0.00 H new ATOM 0 HB2 PHE A 30 4.921 2.139 -0.625 1.00 0.00 H new ATOM 0 HB3 PHE A 30 3.687 2.827 -1.662 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.416 4.875 -0.821 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.996 3.468 1.004 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.746 7.074 0.216 1.00 0.00 H new ATOM 0 HE2 PHE A 30 6.333 5.669 2.044 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.706 7.477 1.652 1.00 0.00 H new ATOM 435 N CYS A 31 1.361 0.757 -1.456 1.00 0.00 N ATOM 436 CA CYS A 31 0.880 -0.288 -2.348 1.00 0.00 C ATOM 437 C CYS A 31 1.802 -0.436 -3.549 1.00 0.00 C ATOM 438 O CYS A 31 2.086 0.537 -4.250 1.00 0.00 O ATOM 439 CB CYS A 31 -0.548 0.011 -2.804 1.00 0.00 C ATOM 440 SG CYS A 31 -1.793 -0.140 -1.482 1.00 0.00 S ATOM 0 H CYS A 31 0.728 1.551 -1.354 1.00 0.00 H new ATOM 0 HA CYS A 31 0.877 -1.230 -1.800 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.585 1.022 -3.210 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.810 -0.668 -3.615 1.00 0.00 H new ATOM 445 N GLN A 32 2.283 -1.651 -3.758 1.00 0.00 N ATOM 446 CA GLN A 32 3.207 -1.938 -4.843 1.00 0.00 C ATOM 447 C GLN A 32 2.445 -2.204 -6.130 1.00 0.00 C ATOM 448 O GLN A 32 1.535 -3.059 -6.113 1.00 0.00 O ATOM 449 CB GLN A 32 4.084 -3.144 -4.498 1.00 0.00 C ATOM 450 CG GLN A 32 4.946 -2.952 -3.262 1.00 0.00 C ATOM 451 CD GLN A 32 5.886 -1.762 -3.370 1.00 0.00 C ATOM 452 OE1 GLN A 32 7.020 -1.897 -3.830 1.00 0.00 O ATOM 453 NE2 GLN A 32 5.430 -0.593 -2.946 1.00 0.00 N ATOM 454 OXT GLN A 32 2.773 -1.589 -7.160 1.00 0.00 O ATOM 0 H GLN A 32 2.046 -2.461 -3.185 1.00 0.00 H new ATOM 0 HA GLN A 32 3.848 -1.068 -4.985 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.444 -4.014 -4.350 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.730 -3.364 -5.348 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.301 -2.820 -2.393 1.00 0.00 H new ATOM 0 HG3 GLN A 32 5.531 -3.855 -3.090 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.484 -0.520 -2.571 1.00 0.00 H new ATOM 0 HE22 GLN A 32 6.025 0.234 -2.995 1.00 0.00 H new TER 463 GLN A 32