USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=4 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 GLN :FLIP amide:sc= -0.118 F(o=-0.93,f=-0.12) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl 156:sc= -0.201 (180deg=-0.838) USER MOD Single : A 18 HIS : no HD1:sc= -2.25! C(o=-2.2!,f=-5.4!) USER MOD Single : A 19 SER OG : rot -78:sc= 0.419 USER MOD Single : A 32 GLN : amide:sc= -0.122! X(o=-0.12!,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.010 -11.621 0.909 1.00 0.00 N ATOM 2 CA GLY A 1 -9.383 -10.511 1.662 1.00 0.00 C ATOM 3 C GLY A 1 -8.843 -9.437 0.744 1.00 0.00 C ATOM 4 O GLY A 1 -7.704 -9.517 0.284 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.367 -12.335 1.576 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.800 -11.253 0.341 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.305 -12.056 0.281 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.116 -10.073 2.340 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.573 -10.903 2.278 1.00 0.00 H new ATOM 10 N LEU A 2 -9.667 -8.436 0.469 1.00 0.00 N ATOM 11 CA LEU A 2 -9.281 -7.331 -0.395 1.00 0.00 C ATOM 12 C LEU A 2 -10.208 -6.147 -0.137 1.00 0.00 C ATOM 13 O LEU A 2 -11.222 -6.302 0.547 1.00 0.00 O ATOM 14 CB LEU A 2 -9.362 -7.762 -1.868 1.00 0.00 C ATOM 15 CG LEU A 2 -8.701 -6.816 -2.877 1.00 0.00 C ATOM 16 CD1 LEU A 2 -7.191 -6.805 -2.694 1.00 0.00 C ATOM 17 CD2 LEU A 2 -9.062 -7.219 -4.298 1.00 0.00 C ATOM 0 H LEU A 2 -10.616 -8.367 0.836 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.254 -7.038 -0.178 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.902 -8.745 -1.965 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.412 -7.874 -2.137 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.074 -5.808 -2.697 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.741 -6.127 -3.420 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.949 -6.469 -1.686 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.799 -7.811 -2.845 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.585 -6.537 -5.002 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.717 -8.236 -4.487 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.144 -7.173 -4.425 1.00 0.00 H new ATOM 29 N ILE A 3 -9.848 -4.973 -0.663 1.00 0.00 N ATOM 30 CA ILE A 3 -10.690 -3.775 -0.564 1.00 0.00 C ATOM 31 C ILE A 3 -10.652 -3.176 0.843 1.00 0.00 C ATOM 32 O ILE A 3 -11.260 -3.699 1.777 1.00 0.00 O ATOM 33 CB ILE A 3 -12.161 -4.065 -0.970 1.00 0.00 C ATOM 34 CG1 ILE A 3 -12.253 -4.418 -2.462 1.00 0.00 C ATOM 35 CG2 ILE A 3 -13.066 -2.879 -0.649 1.00 0.00 C ATOM 36 CD1 ILE A 3 -11.849 -3.290 -3.388 1.00 0.00 C ATOM 0 H ILE A 3 -8.973 -4.825 -1.165 1.00 0.00 H new ATOM 0 HA ILE A 3 -10.277 -3.050 -1.265 1.00 0.00 H new ATOM 0 HB ILE A 3 -12.504 -4.920 -0.388 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -11.619 -5.282 -2.660 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -13.276 -4.715 -2.692 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -14.089 -3.112 -0.944 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -13.034 -2.677 0.422 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -12.722 -2.000 -1.195 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -11.941 -3.618 -4.423 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -12.499 -2.431 -3.220 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -10.815 -3.007 -3.188 1.00 0.00 H new ATOM 48 N GLU A 4 -9.907 -2.087 0.983 1.00 0.00 N ATOM 49 CA GLU A 4 -9.891 -1.316 2.217 1.00 0.00 C ATOM 50 C GLU A 4 -10.151 0.149 1.875 1.00 0.00 C ATOM 51 O GLU A 4 -9.826 1.065 2.632 1.00 0.00 O ATOM 52 CB GLU A 4 -8.546 -1.479 2.932 1.00 0.00 C ATOM 53 CG GLU A 4 -8.558 -1.025 4.382 1.00 0.00 C ATOM 54 CD GLU A 4 -9.606 -1.742 5.205 1.00 0.00 C ATOM 55 OE1 GLU A 4 -9.319 -2.841 5.718 1.00 0.00 O ATOM 56 OE2 GLU A 4 -10.723 -1.206 5.351 1.00 0.00 O ATOM 0 H GLU A 4 -9.302 -1.717 0.250 1.00 0.00 H new ATOM 0 HA GLU A 4 -10.668 -1.676 2.892 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.250 -2.527 2.893 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.788 -0.913 2.391 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.575 -1.197 4.821 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.741 0.049 4.422 1.00 0.00 H new ATOM 63 N SER A 5 -10.749 0.344 0.710 1.00 0.00 N ATOM 64 CA SER A 5 -11.017 1.663 0.168 1.00 0.00 C ATOM 65 C SER A 5 -11.863 1.493 -1.086 1.00 0.00 C ATOM 66 O SER A 5 -11.942 0.386 -1.629 1.00 0.00 O ATOM 67 CB SER A 5 -9.697 2.380 -0.159 1.00 0.00 C ATOM 68 OG SER A 5 -9.907 3.739 -0.507 1.00 0.00 O ATOM 0 H SER A 5 -11.064 -0.418 0.110 1.00 0.00 H new ATOM 0 HA SER A 5 -11.553 2.272 0.896 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.030 2.324 0.702 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.199 1.867 -0.982 1.00 0.00 H new ATOM 0 HG SER A 5 -9.046 4.162 -0.706 1.00 0.00 H new ATOM 74 N ILE A 6 -12.503 2.567 -1.531 1.00 0.00 N ATOM 75 CA ILE A 6 -13.320 2.517 -2.737 1.00 0.00 C ATOM 76 C ILE A 6 -12.445 2.189 -3.944 1.00 0.00 C ATOM 77 O ILE A 6 -11.549 2.962 -4.297 1.00 0.00 O ATOM 78 CB ILE A 6 -14.084 3.840 -2.985 1.00 0.00 C ATOM 79 CG1 ILE A 6 -15.090 4.103 -1.854 1.00 0.00 C ATOM 80 CG2 ILE A 6 -14.802 3.791 -4.329 1.00 0.00 C ATOM 81 CD1 ILE A 6 -15.907 5.365 -2.043 1.00 0.00 C ATOM 0 H ILE A 6 -12.473 3.480 -1.077 1.00 0.00 H new ATOM 0 HA ILE A 6 -14.064 1.733 -2.593 1.00 0.00 H new ATOM 0 HB ILE A 6 -13.363 4.657 -3.002 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -15.766 3.252 -1.777 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -14.551 4.169 -0.909 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -15.335 4.728 -4.491 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -14.073 3.646 -5.126 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -15.512 2.964 -4.332 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -16.594 5.483 -1.205 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -15.241 6.226 -2.089 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -16.475 5.295 -2.971 1.00 0.00 H new ATOM 93 N ALA A 7 -12.705 1.030 -4.551 1.00 0.00 N ATOM 94 CA ALA A 7 -11.885 0.505 -5.640 1.00 0.00 C ATOM 95 C ALA A 7 -10.451 0.285 -5.172 1.00 0.00 C ATOM 96 O ALA A 7 -9.497 0.581 -5.890 1.00 0.00 O ATOM 97 CB ALA A 7 -11.934 1.425 -6.851 1.00 0.00 C ATOM 0 H ALA A 7 -13.491 0.430 -4.300 1.00 0.00 H new ATOM 0 HA ALA A 7 -12.293 -0.459 -5.942 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -11.315 1.011 -7.647 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -12.963 1.513 -7.200 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -11.559 2.410 -6.575 1.00 0.00 H new ATOM 103 N CYS A 8 -10.337 -0.233 -3.945 1.00 0.00 N ATOM 104 CA CYS A 8 -9.055 -0.510 -3.270 1.00 0.00 C ATOM 105 C CYS A 8 -8.144 0.724 -3.247 1.00 0.00 C ATOM 106 O CYS A 8 -8.519 1.808 -3.697 1.00 0.00 O ATOM 107 CB CYS A 8 -8.336 -1.715 -3.911 1.00 0.00 C ATOM 108 SG CYS A 8 -7.505 -1.381 -5.495 1.00 0.00 S ATOM 0 H CYS A 8 -11.148 -0.478 -3.377 1.00 0.00 H new ATOM 0 HA CYS A 8 -9.285 -0.765 -2.235 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.596 -2.092 -3.205 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -9.065 -2.511 -4.064 1.00 0.00 H new ATOM 113 N ILE A 9 -6.965 0.568 -2.664 1.00 0.00 N ATOM 114 CA ILE A 9 -5.971 1.623 -2.668 1.00 0.00 C ATOM 115 C ILE A 9 -5.059 1.452 -3.872 1.00 0.00 C ATOM 116 O ILE A 9 -4.632 0.340 -4.173 1.00 0.00 O ATOM 117 CB ILE A 9 -5.141 1.611 -1.367 1.00 0.00 C ATOM 118 CG1 ILE A 9 -6.074 1.745 -0.155 1.00 0.00 C ATOM 119 CG2 ILE A 9 -4.104 2.729 -1.385 1.00 0.00 C ATOM 120 CD1 ILE A 9 -5.356 1.962 1.161 1.00 0.00 C ATOM 0 H ILE A 9 -6.676 -0.283 -2.182 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.483 2.583 -2.729 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.608 0.663 -1.292 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.756 2.578 -0.326 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.684 0.845 -0.079 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.528 2.706 -0.460 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.434 2.590 -2.234 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.608 3.691 -1.474 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.087 2.046 1.965 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.695 1.118 1.358 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.768 2.878 1.108 1.00 0.00 H new ATOM 132 N GLN A 10 -4.792 2.547 -4.569 1.00 0.00 N ATOM 133 CA GLN A 10 -4.010 2.506 -5.799 1.00 0.00 C ATOM 134 C GLN A 10 -2.527 2.291 -5.520 1.00 0.00 C ATOM 135 O GLN A 10 -2.021 2.630 -4.450 1.00 0.00 O ATOM 136 CB GLN A 10 -4.209 3.791 -6.604 1.00 0.00 C ATOM 137 CG GLN A 10 -5.638 3.989 -7.090 1.00 0.00 C ATOM 138 CD GLN A 10 -6.130 2.855 -7.978 1.00 0.00 C ATOM 139 OE1 GLN A 10 -5.230 2.234 -8.732 1.00 0.00 O flip ATOM 140 NE2 GLN A 10 -7.321 2.542 -7.990 1.00 0.00 N flip ATOM 0 H GLN A 10 -5.107 3.480 -4.303 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.368 1.658 -6.383 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.922 4.644 -5.989 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.540 3.779 -7.464 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -6.299 4.080 -6.228 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.701 4.927 -7.641 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -7.985 3.040 -7.398 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -7.643 1.784 -8.592 1.00 0.00 H new ATOM 149 N LYS A 11 -1.846 1.718 -6.504 1.00 0.00 N ATOM 150 CA LYS A 11 -0.424 1.436 -6.410 1.00 0.00 C ATOM 151 C LYS A 11 0.376 2.726 -6.273 1.00 0.00 C ATOM 152 O LYS A 11 0.155 3.686 -7.011 1.00 0.00 O ATOM 153 CB LYS A 11 0.024 0.664 -7.651 1.00 0.00 C ATOM 154 CG LYS A 11 1.494 0.278 -7.648 1.00 0.00 C ATOM 155 CD LYS A 11 1.868 -0.496 -8.903 1.00 0.00 C ATOM 156 CE LYS A 11 1.708 0.345 -10.160 1.00 0.00 C ATOM 157 NZ LYS A 11 2.119 -0.400 -11.378 1.00 0.00 N ATOM 0 H LYS A 11 -2.267 1.436 -7.390 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.242 0.831 -5.522 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.577 -0.241 -7.739 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.179 1.269 -8.535 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.107 1.176 -7.577 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.711 -0.327 -6.768 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.900 -0.837 -8.824 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.243 -1.386 -8.980 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.668 0.657 -10.258 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.306 1.252 -10.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.996 0.206 -12.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.118 -0.676 -11.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.531 -1.252 -11.479 1.00 0.00 H new ATOM 171 N GLY A 12 1.306 2.741 -5.328 1.00 0.00 N ATOM 172 CA GLY A 12 2.093 3.930 -5.078 1.00 0.00 C ATOM 173 C GLY A 12 1.553 4.742 -3.918 1.00 0.00 C ATOM 174 O GLY A 12 2.181 5.705 -3.476 1.00 0.00 O ATOM 0 H GLY A 12 1.529 1.947 -4.728 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.124 3.644 -4.870 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.109 4.548 -5.976 1.00 0.00 H new ATOM 178 N LEU A 13 0.386 4.351 -3.422 1.00 0.00 N ATOM 179 CA LEU A 13 -0.248 5.046 -2.316 1.00 0.00 C ATOM 180 C LEU A 13 -0.053 4.269 -1.017 1.00 0.00 C ATOM 181 O LEU A 13 0.218 3.064 -1.044 1.00 0.00 O ATOM 182 CB LEU A 13 -1.741 5.243 -2.597 1.00 0.00 C ATOM 183 CG LEU A 13 -2.072 6.153 -3.786 1.00 0.00 C ATOM 184 CD1 LEU A 13 -3.570 6.406 -3.867 1.00 0.00 C ATOM 185 CD2 LEU A 13 -1.315 7.471 -3.684 1.00 0.00 C ATOM 0 H LEU A 13 -0.141 3.551 -3.773 1.00 0.00 H new ATOM 0 HA LEU A 13 0.219 6.025 -2.209 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.192 4.266 -2.772 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.210 5.656 -1.704 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.758 5.646 -4.699 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.784 7.054 -4.717 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.093 5.458 -3.992 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.908 6.888 -2.950 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.565 8.101 -4.538 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.595 7.981 -2.762 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.243 7.275 -3.679 1.00 0.00 H new ATOM 197 N PRO A 14 -0.158 4.956 0.135 1.00 0.00 N ATOM 198 CA PRO A 14 0.012 4.336 1.451 1.00 0.00 C ATOM 199 C PRO A 14 -1.046 3.282 1.757 1.00 0.00 C ATOM 200 O PRO A 14 -2.240 3.501 1.553 1.00 0.00 O ATOM 201 CB PRO A 14 -0.118 5.505 2.435 1.00 0.00 C ATOM 202 CG PRO A 14 0.086 6.731 1.619 1.00 0.00 C ATOM 203 CD PRO A 14 -0.430 6.400 0.249 1.00 0.00 C ATOM 0 HA PRO A 14 0.965 3.810 1.511 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.098 5.509 2.913 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.624 5.434 3.230 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.451 7.578 2.045 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.140 7.007 1.584 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.493 6.620 0.154 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.084 6.970 -0.525 1.00 0.00 H new ATOM 211 N CYS A 15 -0.593 2.147 2.258 1.00 0.00 N ATOM 212 CA CYS A 15 -1.475 1.060 2.656 1.00 0.00 C ATOM 213 C CYS A 15 -0.842 0.300 3.812 1.00 0.00 C ATOM 214 O CYS A 15 0.368 0.084 3.827 1.00 0.00 O ATOM 215 CB CYS A 15 -1.739 0.127 1.475 1.00 0.00 C ATOM 216 SG CYS A 15 -0.234 -0.455 0.634 1.00 0.00 S ATOM 0 H CYS A 15 0.398 1.951 2.401 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.432 1.469 2.979 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.302 -0.737 1.828 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.369 0.644 0.751 1.00 0.00 H new ATOM 221 N MET A 16 -1.645 -0.091 4.788 1.00 0.00 N ATOM 222 CA MET A 16 -1.105 -0.705 5.995 1.00 0.00 C ATOM 223 C MET A 16 -1.203 -2.223 5.944 1.00 0.00 C ATOM 224 O MET A 16 -0.621 -2.914 6.781 1.00 0.00 O ATOM 225 CB MET A 16 -1.812 -0.176 7.249 1.00 0.00 C ATOM 226 CG MET A 16 -1.663 1.328 7.462 1.00 0.00 C ATOM 227 SD MET A 16 -2.397 1.881 9.014 1.00 0.00 S ATOM 228 CE MET A 16 -1.409 0.975 10.204 1.00 0.00 C ATOM 0 H MET A 16 -2.661 0.003 4.772 1.00 0.00 H new ATOM 0 HA MET A 16 -0.051 -0.433 6.047 1.00 0.00 H new ATOM 0 HB2 MET A 16 -2.873 -0.419 7.185 1.00 0.00 H new ATOM 0 HB3 MET A 16 -1.418 -0.696 8.122 1.00 0.00 H new ATOM 0 HG2 MET A 16 -0.605 1.590 7.450 1.00 0.00 H new ATOM 0 HG3 MET A 16 -2.132 1.858 6.633 1.00 0.00 H new ATOM 0 HE1 MET A 16 -1.427 1.494 11.162 1.00 0.00 H new ATOM 0 HE2 MET A 16 -1.817 -0.028 10.327 1.00 0.00 H new ATOM 0 HE3 MET A 16 -0.381 0.907 9.847 1.00 0.00 H new ATOM 238 N GLU A 17 -1.942 -2.740 4.978 1.00 0.00 N ATOM 239 CA GLU A 17 -2.049 -4.177 4.804 1.00 0.00 C ATOM 240 C GLU A 17 -2.063 -4.516 3.315 1.00 0.00 C ATOM 241 O GLU A 17 -2.536 -3.724 2.504 1.00 0.00 O ATOM 242 CB GLU A 17 -3.317 -4.705 5.501 1.00 0.00 C ATOM 243 CG GLU A 17 -3.179 -6.102 6.106 1.00 0.00 C ATOM 244 CD GLU A 17 -2.724 -7.145 5.110 1.00 0.00 C ATOM 245 OE1 GLU A 17 -3.563 -7.645 4.335 1.00 0.00 O ATOM 246 OE2 GLU A 17 -1.513 -7.454 5.076 1.00 0.00 O ATOM 0 H GLU A 17 -2.475 -2.189 4.305 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.186 -4.661 5.262 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.598 -4.008 6.291 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.134 -4.715 4.780 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.468 -6.064 6.931 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.138 -6.405 6.525 1.00 0.00 H new ATOM 253 N HIS A 18 -1.538 -5.681 2.967 1.00 0.00 N ATOM 254 CA HIS A 18 -1.463 -6.130 1.576 1.00 0.00 C ATOM 255 C HIS A 18 -2.823 -6.036 0.880 1.00 0.00 C ATOM 256 O HIS A 18 -2.925 -5.533 -0.242 1.00 0.00 O ATOM 257 CB HIS A 18 -0.962 -7.580 1.509 1.00 0.00 C ATOM 258 CG HIS A 18 0.508 -7.755 1.737 1.00 0.00 C ATOM 259 ND1 HIS A 18 1.379 -8.133 0.739 1.00 0.00 N ATOM 260 CD2 HIS A 18 1.259 -7.621 2.853 1.00 0.00 C ATOM 261 CE1 HIS A 18 2.600 -8.218 1.231 1.00 0.00 C ATOM 262 NE2 HIS A 18 2.557 -7.912 2.512 1.00 0.00 N ATOM 0 H HIS A 18 -1.151 -6.345 3.637 1.00 0.00 H new ATOM 0 HA HIS A 18 -0.763 -5.473 1.060 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.502 -8.169 2.250 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.214 -7.990 0.531 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.904 -7.337 3.833 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.486 -8.492 0.677 1.00 0.00 H new ATOM 0 HE2 HIS A 18 3.356 -7.894 3.146 1.00 0.00 H new ATOM 271 N SER A 19 -3.863 -6.499 1.571 1.00 0.00 N ATOM 272 CA SER A 19 -5.210 -6.583 1.007 1.00 0.00 C ATOM 273 C SER A 19 -5.808 -5.210 0.682 1.00 0.00 C ATOM 274 O SER A 19 -6.804 -5.114 -0.039 1.00 0.00 O ATOM 275 CB SER A 19 -6.125 -7.327 1.979 1.00 0.00 C ATOM 276 OG SER A 19 -6.182 -6.679 3.243 1.00 0.00 O ATOM 0 H SER A 19 -3.797 -6.826 2.535 1.00 0.00 H new ATOM 0 HA SER A 19 -5.131 -7.126 0.065 1.00 0.00 H new ATOM 0 HB2 SER A 19 -7.128 -7.393 1.558 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.766 -8.348 2.109 1.00 0.00 H new ATOM 0 HG SER A 19 -5.375 -6.892 3.757 1.00 0.00 H new ATOM 282 N ASP A 20 -5.211 -4.155 1.219 1.00 0.00 N ATOM 283 CA ASP A 20 -5.725 -2.804 1.019 1.00 0.00 C ATOM 284 C ASP A 20 -5.624 -2.402 -0.448 1.00 0.00 C ATOM 285 O ASP A 20 -6.481 -1.686 -0.975 1.00 0.00 O ATOM 286 CB ASP A 20 -4.952 -1.787 1.868 1.00 0.00 C ATOM 287 CG ASP A 20 -5.013 -2.061 3.360 1.00 0.00 C ATOM 288 OD1 ASP A 20 -5.649 -3.054 3.770 1.00 0.00 O ATOM 289 OD2 ASP A 20 -4.417 -1.276 4.133 1.00 0.00 O ATOM 0 H ASP A 20 -4.371 -4.207 1.796 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.771 -2.805 1.327 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.909 -1.782 1.551 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.349 -0.790 1.675 1.00 0.00 H new ATOM 294 N CYS A 21 -4.584 -2.887 -1.103 1.00 0.00 N ATOM 295 CA CYS A 21 -4.306 -2.531 -2.485 1.00 0.00 C ATOM 296 C CYS A 21 -4.652 -3.692 -3.407 1.00 0.00 C ATOM 297 O CYS A 21 -4.461 -4.852 -3.053 1.00 0.00 O ATOM 298 CB CYS A 21 -2.827 -2.172 -2.638 1.00 0.00 C ATOM 299 SG CYS A 21 -2.372 -1.582 -4.302 1.00 0.00 S ATOM 0 H CYS A 21 -3.911 -3.536 -0.695 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.917 -1.670 -2.758 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.574 -1.402 -1.909 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.225 -3.048 -2.398 1.00 0.00 H new ATOM 304 N CYS A 22 -5.164 -3.367 -4.593 1.00 0.00 N ATOM 305 CA CYS A 22 -5.491 -4.381 -5.598 1.00 0.00 C ATOM 306 C CYS A 22 -4.249 -5.159 -6.027 1.00 0.00 C ATOM 307 O CYS A 22 -4.348 -6.277 -6.536 1.00 0.00 O ATOM 308 CB CYS A 22 -6.139 -3.748 -6.829 1.00 0.00 C ATOM 309 SG CYS A 22 -7.812 -3.086 -6.546 1.00 0.00 S ATOM 0 H CYS A 22 -5.362 -2.409 -4.883 1.00 0.00 H new ATOM 0 HA CYS A 22 -6.198 -5.070 -5.136 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.499 -2.942 -7.187 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.186 -4.493 -7.623 1.00 0.00 H new ATOM 314 N ARG A 23 -3.078 -4.556 -5.832 1.00 0.00 N ATOM 315 CA ARG A 23 -1.811 -5.218 -6.129 1.00 0.00 C ATOM 316 C ARG A 23 -1.514 -6.316 -5.116 1.00 0.00 C ATOM 317 O ARG A 23 -0.678 -7.185 -5.358 1.00 0.00 O ATOM 318 CB ARG A 23 -0.666 -4.201 -6.139 1.00 0.00 C ATOM 319 CG ARG A 23 -0.536 -3.423 -7.438 1.00 0.00 C ATOM 320 CD ARG A 23 0.260 -4.219 -8.464 1.00 0.00 C ATOM 321 NE ARG A 23 1.635 -4.439 -8.014 1.00 0.00 N ATOM 322 CZ ARG A 23 2.463 -5.345 -8.525 1.00 0.00 C ATOM 323 NH1 ARG A 23 2.069 -6.128 -9.520 1.00 0.00 N ATOM 324 NH2 ARG A 23 3.689 -5.465 -8.032 1.00 0.00 N ATOM 0 H ARG A 23 -2.981 -3.608 -5.469 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.897 -5.672 -7.116 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -0.813 -3.497 -5.320 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.271 -4.723 -5.946 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.526 -3.198 -7.834 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.044 -2.469 -7.249 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.226 -5.179 -8.639 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.267 -3.687 -9.415 1.00 0.00 H new ATOM 0 HE ARG A 23 1.983 -3.855 -7.254 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.126 -6.037 -9.898 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.709 -6.821 -9.908 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.991 -4.864 -7.265 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.329 -6.158 -8.420 1.00 0.00 H new ATOM 338 N GLY A 24 -2.200 -6.267 -3.978 1.00 0.00 N ATOM 339 CA GLY A 24 -2.069 -7.303 -2.971 1.00 0.00 C ATOM 340 C GLY A 24 -0.713 -7.316 -2.292 1.00 0.00 C ATOM 341 O GLY A 24 -0.402 -8.239 -1.540 1.00 0.00 O ATOM 0 H GLY A 24 -2.850 -5.520 -3.735 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.843 -7.166 -2.216 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.244 -8.274 -3.434 1.00 0.00 H new ATOM 345 N VAL A 25 0.094 -6.294 -2.540 1.00 0.00 N ATOM 346 CA VAL A 25 1.419 -6.227 -1.955 1.00 0.00 C ATOM 347 C VAL A 25 1.735 -4.820 -1.463 1.00 0.00 C ATOM 348 O VAL A 25 1.821 -3.867 -2.239 1.00 0.00 O ATOM 349 CB VAL A 25 2.506 -6.716 -2.944 1.00 0.00 C ATOM 350 CG1 VAL A 25 2.371 -6.040 -4.298 1.00 0.00 C ATOM 351 CG2 VAL A 25 3.899 -6.500 -2.364 1.00 0.00 C ATOM 0 H VAL A 25 -0.147 -5.505 -3.140 1.00 0.00 H new ATOM 0 HA VAL A 25 1.425 -6.898 -1.096 1.00 0.00 H new ATOM 0 HB VAL A 25 2.360 -7.785 -3.096 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.150 -6.407 -4.967 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.392 -6.266 -4.722 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.474 -4.962 -4.178 1.00 0.00 H new ATOM 0 HG21 VAL A 25 4.647 -6.850 -3.075 1.00 0.00 H new ATOM 0 HG22 VAL A 25 4.052 -5.438 -2.170 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.995 -7.057 -1.432 1.00 0.00 H new ATOM 361 N CYS A 26 1.877 -4.705 -0.155 1.00 0.00 N ATOM 362 CA CYS A 26 2.222 -3.449 0.480 1.00 0.00 C ATOM 363 C CYS A 26 3.555 -3.570 1.206 1.00 0.00 C ATOM 364 O CYS A 26 3.725 -4.447 2.052 1.00 0.00 O ATOM 365 CB CYS A 26 1.112 -3.032 1.450 1.00 0.00 C ATOM 366 SG CYS A 26 -0.413 -2.475 0.625 1.00 0.00 S ATOM 0 H CYS A 26 1.756 -5.481 0.496 1.00 0.00 H new ATOM 0 HA CYS A 26 2.321 -2.680 -0.286 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.875 -3.874 2.101 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.482 -2.230 2.089 1.00 0.00 H new ATOM 371 N GLU A 27 4.503 -2.714 0.854 1.00 0.00 N ATOM 372 CA GLU A 27 5.785 -2.668 1.541 1.00 0.00 C ATOM 373 C GLU A 27 6.118 -1.233 1.910 1.00 0.00 C ATOM 374 O GLU A 27 5.874 -0.316 1.120 1.00 0.00 O ATOM 375 CB GLU A 27 6.903 -3.268 0.684 1.00 0.00 C ATOM 376 CG GLU A 27 6.816 -4.779 0.535 1.00 0.00 C ATOM 377 CD GLU A 27 8.123 -5.389 0.071 1.00 0.00 C ATOM 378 OE1 GLU A 27 9.053 -5.497 0.895 1.00 0.00 O ATOM 379 OE2 GLU A 27 8.226 -5.768 -1.114 1.00 0.00 O ATOM 0 H GLU A 27 4.408 -2.040 0.094 1.00 0.00 H new ATOM 0 HA GLU A 27 5.706 -3.268 2.448 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.874 -2.812 -0.306 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.865 -3.010 1.126 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.531 -5.220 1.490 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.029 -5.027 -0.178 1.00 0.00 H new ATOM 386 N ALA A 28 6.653 -1.048 3.116 1.00 0.00 N ATOM 387 CA ALA A 28 6.958 0.279 3.650 1.00 0.00 C ATOM 388 C ALA A 28 5.692 1.119 3.752 1.00 0.00 C ATOM 389 O ALA A 28 5.734 2.346 3.673 1.00 0.00 O ATOM 390 CB ALA A 28 8.003 0.981 2.796 1.00 0.00 C ATOM 0 H ALA A 28 6.887 -1.812 3.750 1.00 0.00 H new ATOM 0 HA ALA A 28 7.369 0.156 4.652 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.213 1.966 3.214 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.919 0.390 2.783 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.627 1.091 1.779 1.00 0.00 H new ATOM 396 N LEU A 29 4.572 0.426 3.934 1.00 0.00 N ATOM 397 CA LEU A 29 3.251 1.045 4.005 1.00 0.00 C ATOM 398 C LEU A 29 2.887 1.724 2.687 1.00 0.00 C ATOM 399 O LEU A 29 2.141 2.701 2.667 1.00 0.00 O ATOM 400 CB LEU A 29 3.166 2.045 5.162 1.00 0.00 C ATOM 401 CG LEU A 29 3.505 1.478 6.544 1.00 0.00 C ATOM 402 CD1 LEU A 29 3.255 2.518 7.623 1.00 0.00 C ATOM 403 CD2 LEU A 29 2.702 0.219 6.825 1.00 0.00 C ATOM 0 H LEU A 29 4.555 -0.589 4.037 1.00 0.00 H new ATOM 0 HA LEU A 29 2.530 0.249 4.190 1.00 0.00 H new ATOM 0 HB2 LEU A 29 3.840 2.875 4.953 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.156 2.454 5.193 1.00 0.00 H new ATOM 0 HG LEU A 29 4.563 1.216 6.552 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.501 2.097 8.598 1.00 0.00 H new ATOM 0 HD12 LEU A 29 3.879 3.392 7.437 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.205 2.812 7.609 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.960 -0.165 7.812 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.638 0.452 6.793 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.931 -0.534 6.071 1.00 0.00 H new ATOM 415 N PHE A 30 3.431 1.210 1.593 1.00 0.00 N ATOM 416 CA PHE A 30 3.074 1.670 0.259 1.00 0.00 C ATOM 417 C PHE A 30 2.819 0.481 -0.653 1.00 0.00 C ATOM 418 O PHE A 30 3.530 -0.523 -0.588 1.00 0.00 O ATOM 419 CB PHE A 30 4.181 2.538 -0.345 1.00 0.00 C ATOM 420 CG PHE A 30 4.270 3.919 0.238 1.00 0.00 C ATOM 421 CD1 PHE A 30 3.454 4.934 -0.234 1.00 0.00 C ATOM 422 CD2 PHE A 30 5.172 4.206 1.250 1.00 0.00 C ATOM 423 CE1 PHE A 30 3.534 6.208 0.290 1.00 0.00 C ATOM 424 CE2 PHE A 30 5.257 5.480 1.779 1.00 0.00 C ATOM 425 CZ PHE A 30 4.436 6.482 1.299 1.00 0.00 C ATOM 0 H PHE A 30 4.129 0.466 1.605 1.00 0.00 H new ATOM 0 HA PHE A 30 2.169 2.271 0.347 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.138 2.035 -0.206 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.017 2.620 -1.420 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.746 4.725 -1.022 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.815 3.426 1.629 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.892 6.990 -0.088 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.965 5.692 2.567 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.500 7.478 1.712 1.00 0.00 H new ATOM 435 N CYS A 31 1.806 0.592 -1.493 1.00 0.00 N ATOM 436 CA CYS A 31 1.499 -0.464 -2.444 1.00 0.00 C ATOM 437 C CYS A 31 2.500 -0.436 -3.589 1.00 0.00 C ATOM 438 O CYS A 31 2.742 0.614 -4.185 1.00 0.00 O ATOM 439 CB CYS A 31 0.073 -0.318 -2.979 1.00 0.00 C ATOM 440 SG CYS A 31 -0.345 -1.531 -4.275 1.00 0.00 S ATOM 0 H CYS A 31 1.183 1.399 -1.537 1.00 0.00 H new ATOM 0 HA CYS A 31 1.571 -1.424 -1.932 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.629 -0.425 -2.152 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.055 0.688 -3.379 1.00 0.00 H new ATOM 445 N GLN A 32 3.091 -1.583 -3.882 1.00 0.00 N ATOM 446 CA GLN A 32 4.130 -1.668 -4.896 1.00 0.00 C ATOM 447 C GLN A 32 3.587 -2.315 -6.163 1.00 0.00 C ATOM 448 O GLN A 32 2.638 -3.112 -6.054 1.00 0.00 O ATOM 449 CB GLN A 32 5.332 -2.458 -4.365 1.00 0.00 C ATOM 450 CG GLN A 32 5.262 -3.949 -4.623 1.00 0.00 C ATOM 451 CD GLN A 32 6.407 -4.703 -3.977 1.00 0.00 C ATOM 452 OE1 GLN A 32 6.875 -5.716 -4.496 1.00 0.00 O ATOM 453 NE2 GLN A 32 6.858 -4.217 -2.832 1.00 0.00 N ATOM 454 OXT GLN A 32 4.128 -2.041 -7.256 1.00 0.00 O ATOM 0 H GLN A 32 2.868 -2.470 -3.431 1.00 0.00 H new ATOM 0 HA GLN A 32 4.459 -0.658 -5.138 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.240 -2.065 -4.821 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.416 -2.291 -3.291 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.316 -4.336 -4.244 1.00 0.00 H new ATOM 0 HG3 GLN A 32 5.273 -4.130 -5.698 1.00 0.00 H new ATOM 0 HE21 GLN A 32 6.441 -3.374 -2.436 1.00 0.00 H new ATOM 0 HE22 GLN A 32 7.622 -4.685 -2.345 1.00 0.00 H new TER 463 GLN A 32