USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 234 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 NoAdj-H: A 17 HIS HE2 : A 17 HIS NE2 : A 30 ZNZN :(H bumps) USER MOD Single : A 1 ALA N :NH3+ -161:sc= 0 (180deg=-0.478) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= -0.328 USER MOD Single : A 21 GLN : amide:sc= -0.937 K(o=-0.94,f=-2.8!) USER MOD Single : A 28 GLN : amide:sc= -0.307 X(o=-0.31,f=-0.093) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 10.626 -14.949 0.101 1.00 0.00 N ATOM 2 CA ALA A 1 11.246 -15.894 1.077 1.00 0.00 C ATOM 3 C ALA A 1 10.419 -15.939 2.364 1.00 0.00 C ATOM 4 O ALA A 1 10.835 -15.457 3.399 1.00 0.00 O ATOM 5 CB ALA A 1 12.636 -15.322 1.352 1.00 0.00 C ATOM 0 H1 ALA A 1 10.982 -15.154 -0.855 1.00 0.00 H new ATOM 0 H2 ALA A 1 9.592 -15.062 0.117 1.00 0.00 H new ATOM 0 H3 ALA A 1 10.872 -13.972 0.360 1.00 0.00 H new ATOM 0 HA ALA A 1 11.294 -16.913 0.694 1.00 0.00 H new ATOM 0 HB1 ALA A 1 13.159 -15.962 2.063 1.00 0.00 H new ATOM 0 HB2 ALA A 1 13.201 -15.277 0.421 1.00 0.00 H new ATOM 0 HB3 ALA A 1 12.541 -14.319 1.768 1.00 0.00 H new ATOM 13 N GLN A 2 9.250 -16.513 2.308 1.00 0.00 N ATOM 14 CA GLN A 2 8.394 -16.586 3.528 1.00 0.00 C ATOM 15 C GLN A 2 8.332 -15.216 4.209 1.00 0.00 C ATOM 16 O GLN A 2 8.658 -15.074 5.369 1.00 0.00 O ATOM 17 CB GLN A 2 9.080 -17.608 4.437 1.00 0.00 C ATOM 18 CG GLN A 2 8.039 -18.590 4.978 1.00 0.00 C ATOM 19 CD GLN A 2 8.745 -19.805 5.581 1.00 0.00 C ATOM 20 OE1 GLN A 2 9.204 -20.673 4.864 1.00 0.00 O ATOM 21 NE2 GLN A 2 8.852 -19.907 6.878 1.00 0.00 N ATOM 0 H GLN A 2 8.849 -16.935 1.471 1.00 0.00 H new ATOM 0 HA GLN A 2 7.368 -16.874 3.297 1.00 0.00 H new ATOM 0 HB2 GLN A 2 9.849 -18.146 3.882 1.00 0.00 H new ATOM 0 HB3 GLN A 2 9.579 -17.100 5.262 1.00 0.00 H new ATOM 0 HG2 GLN A 2 7.423 -18.103 5.734 1.00 0.00 H new ATOM 0 HG3 GLN A 2 7.371 -18.906 4.177 1.00 0.00 H new ATOM 0 HE21 GLN A 2 8.467 -19.179 7.480 1.00 0.00 H new ATOM 0 HE22 GLN A 2 9.320 -20.714 7.289 1.00 0.00 H new ATOM 30 N GLN A 3 7.917 -14.206 3.493 1.00 0.00 N ATOM 31 CA GLN A 3 7.838 -12.844 4.098 1.00 0.00 C ATOM 32 C GLN A 3 6.823 -11.984 3.339 1.00 0.00 C ATOM 33 O GLN A 3 6.378 -12.334 2.265 1.00 0.00 O ATOM 34 CB GLN A 3 9.244 -12.268 3.945 1.00 0.00 C ATOM 35 CG GLN A 3 9.622 -12.232 2.463 1.00 0.00 C ATOM 36 CD GLN A 3 10.870 -11.369 2.274 1.00 0.00 C ATOM 37 OE1 GLN A 3 11.969 -11.798 2.568 1.00 0.00 O ATOM 38 NE2 GLN A 3 10.749 -10.162 1.793 1.00 0.00 N ATOM 0 H GLN A 3 7.629 -14.264 2.516 1.00 0.00 H new ATOM 0 HA GLN A 3 7.515 -12.871 5.139 1.00 0.00 H new ATOM 0 HB2 GLN A 3 9.285 -11.263 4.366 1.00 0.00 H new ATOM 0 HB3 GLN A 3 9.960 -12.875 4.499 1.00 0.00 H new ATOM 0 HG2 GLN A 3 9.808 -13.243 2.100 1.00 0.00 H new ATOM 0 HG3 GLN A 3 8.796 -11.829 1.876 1.00 0.00 H new ATOM 0 HE21 GLN A 3 9.827 -9.801 1.546 1.00 0.00 H new ATOM 0 HE22 GLN A 3 11.576 -9.579 1.664 1.00 0.00 H new ATOM 47 N ARG A 4 6.456 -10.855 3.889 1.00 0.00 N ATOM 48 CA ARG A 4 5.474 -9.969 3.197 1.00 0.00 C ATOM 49 C ARG A 4 4.342 -10.807 2.591 1.00 0.00 C ATOM 50 O ARG A 4 3.840 -11.717 3.219 1.00 0.00 O ATOM 51 CB ARG A 4 6.279 -9.270 2.101 1.00 0.00 C ATOM 52 CG ARG A 4 7.551 -8.671 2.707 1.00 0.00 C ATOM 53 CD ARG A 4 7.178 -7.552 3.683 1.00 0.00 C ATOM 54 NE ARG A 4 7.784 -7.955 4.982 1.00 0.00 N ATOM 55 CZ ARG A 4 7.230 -7.581 6.103 1.00 0.00 C ATOM 56 NH1 ARG A 4 6.071 -8.067 6.452 1.00 0.00 N ATOM 57 NH2 ARG A 4 7.838 -6.720 6.874 1.00 0.00 N ATOM 0 H ARG A 4 6.794 -10.509 4.787 1.00 0.00 H new ATOM 0 HA ARG A 4 5.007 -9.255 3.875 1.00 0.00 H new ATOM 0 HB2 ARG A 4 6.537 -9.980 1.315 1.00 0.00 H new ATOM 0 HB3 ARG A 4 5.680 -8.486 1.638 1.00 0.00 H new ATOM 0 HG2 ARG A 4 8.118 -9.445 3.225 1.00 0.00 H new ATOM 0 HG3 ARG A 4 8.193 -8.280 1.917 1.00 0.00 H new ATOM 0 HD2 ARG A 4 7.567 -6.590 3.348 1.00 0.00 H new ATOM 0 HD3 ARG A 4 6.096 -7.447 3.768 1.00 0.00 H new ATOM 0 HE ARG A 4 8.631 -8.523 4.996 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.597 -8.740 5.849 1.00 0.00 H new ATOM 0 HH12 ARG A 4 5.638 -7.775 7.328 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.744 -6.341 6.600 1.00 0.00 H new ATOM 0 HH22 ARG A 4 7.407 -6.427 7.750 1.00 0.00 H new ATOM 71 N LYS A 5 3.926 -10.490 1.385 1.00 0.00 N ATOM 72 CA LYS A 5 2.814 -11.250 0.727 1.00 0.00 C ATOM 73 C LYS A 5 1.485 -10.727 1.241 1.00 0.00 C ATOM 74 O LYS A 5 0.615 -11.463 1.662 1.00 0.00 O ATOM 75 CB LYS A 5 3.010 -12.728 1.086 1.00 0.00 C ATOM 76 CG LYS A 5 2.619 -13.598 -0.112 1.00 0.00 C ATOM 77 CD LYS A 5 3.647 -13.417 -1.229 1.00 0.00 C ATOM 78 CE LYS A 5 3.262 -14.286 -2.427 1.00 0.00 C ATOM 79 NZ LYS A 5 2.394 -13.413 -3.267 1.00 0.00 N ATOM 0 H LYS A 5 4.313 -9.731 0.825 1.00 0.00 H new ATOM 0 HA LYS A 5 2.820 -11.130 -0.356 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.049 -12.913 1.360 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.401 -12.987 1.952 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.570 -14.645 0.186 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.627 -13.321 -0.468 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.694 -12.370 -1.527 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.639 -13.692 -0.872 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.144 -14.614 -2.977 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.732 -15.184 -2.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.087 -13.937 -4.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.560 -13.122 -2.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.928 -12.570 -3.559 1.00 0.00 H new ATOM 93 N VAL A 6 1.341 -9.444 1.188 1.00 0.00 N ATOM 94 CA VAL A 6 0.091 -8.787 1.645 1.00 0.00 C ATOM 95 C VAL A 6 -0.214 -7.638 0.698 1.00 0.00 C ATOM 96 O VAL A 6 0.538 -7.366 -0.217 1.00 0.00 O ATOM 97 CB VAL A 6 0.397 -8.258 3.049 1.00 0.00 C ATOM 98 CG1 VAL A 6 -0.912 -7.976 3.787 1.00 0.00 C ATOM 99 CG2 VAL A 6 1.206 -9.299 3.829 1.00 0.00 C ATOM 0 H VAL A 6 2.053 -8.803 0.839 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.767 -9.459 1.659 1.00 0.00 H new ATOM 0 HB VAL A 6 0.975 -7.338 2.967 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.693 -7.600 4.786 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.487 -7.231 3.237 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -1.491 -8.896 3.865 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.422 -8.919 4.827 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.631 -10.222 3.908 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.142 -9.498 3.307 1.00 0.00 H new ATOM 109 N ILE A 7 -1.295 -6.953 0.897 1.00 0.00 N ATOM 110 CA ILE A 7 -1.599 -5.824 -0.017 1.00 0.00 C ATOM 111 C ILE A 7 -0.756 -4.605 0.379 1.00 0.00 C ATOM 112 O ILE A 7 -1.105 -3.838 1.254 1.00 0.00 O ATOM 113 CB ILE A 7 -3.107 -5.568 0.131 1.00 0.00 C ATOM 114 CG1 ILE A 7 -3.606 -4.801 -1.098 1.00 0.00 C ATOM 115 CG2 ILE A 7 -3.394 -4.750 1.394 1.00 0.00 C ATOM 116 CD1 ILE A 7 -5.010 -4.253 -0.833 1.00 0.00 C ATOM 0 H ILE A 7 -1.974 -7.119 1.640 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.356 -6.039 -1.058 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.623 -6.525 0.212 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.924 -3.983 -1.329 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.621 -5.459 -1.967 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -4.467 -4.579 1.481 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.041 -5.296 2.269 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.878 -3.792 1.332 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.360 -3.709 -1.710 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.690 -5.079 -0.624 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -4.982 -3.580 0.024 1.00 0.00 H new ATOM 128 N ARG A 8 0.377 -4.429 -0.245 1.00 0.00 N ATOM 129 CA ARG A 8 1.240 -3.273 0.122 1.00 0.00 C ATOM 130 C ARG A 8 0.666 -1.978 -0.459 1.00 0.00 C ATOM 131 O ARG A 8 1.304 -1.305 -1.242 1.00 0.00 O ATOM 132 CB ARG A 8 2.608 -3.578 -0.493 1.00 0.00 C ATOM 133 CG ARG A 8 2.450 -3.866 -1.990 1.00 0.00 C ATOM 134 CD ARG A 8 3.655 -3.305 -2.749 1.00 0.00 C ATOM 135 NE ARG A 8 4.462 -4.500 -3.128 1.00 0.00 N ATOM 136 CZ ARG A 8 5.008 -4.571 -4.311 1.00 0.00 C ATOM 137 NH1 ARG A 8 6.142 -3.971 -4.543 1.00 0.00 N ATOM 138 NH2 ARG A 8 4.420 -5.246 -5.260 1.00 0.00 N ATOM 0 H ARG A 8 0.739 -5.030 -0.986 1.00 0.00 H new ATOM 0 HA ARG A 8 1.304 -3.136 1.202 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.280 -2.733 -0.345 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.059 -4.436 0.006 1.00 0.00 H new ATOM 0 HG2 ARG A 8 2.369 -4.940 -2.158 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.530 -3.415 -2.363 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.341 -2.745 -3.630 1.00 0.00 H new ATOM 0 HD3 ARG A 8 4.231 -2.621 -2.125 1.00 0.00 H new ATOM 0 HE ARG A 8 4.587 -5.262 -2.462 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.603 -3.446 -3.800 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.569 -4.027 -5.468 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.534 -5.718 -5.077 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.846 -5.302 -6.185 1.00 0.00 H new ATOM 152 N CYS A 9 -0.540 -1.643 -0.048 1.00 0.00 N ATOM 153 CA CYS A 9 -1.234 -0.394 -0.516 1.00 0.00 C ATOM 154 C CYS A 9 -0.531 0.234 -1.719 1.00 0.00 C ATOM 155 O CYS A 9 0.449 0.939 -1.579 1.00 0.00 O ATOM 156 CB CYS A 9 -1.192 0.552 0.684 1.00 0.00 C ATOM 157 SG CYS A 9 0.476 0.577 1.387 1.00 0.00 S ATOM 0 H CYS A 9 -1.086 -2.199 0.610 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.250 -0.607 -0.847 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.482 1.557 0.377 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.910 0.229 1.438 1.00 0.00 H new ATOM 162 N TRP A 10 -1.017 -0.017 -2.901 1.00 0.00 N ATOM 163 CA TRP A 10 -0.364 0.565 -4.104 1.00 0.00 C ATOM 164 C TRP A 10 -0.108 2.063 -3.904 1.00 0.00 C ATOM 165 O TRP A 10 0.748 2.641 -4.544 1.00 0.00 O ATOM 166 CB TRP A 10 -1.336 0.322 -5.259 1.00 0.00 C ATOM 167 CG TRP A 10 -2.600 1.066 -5.012 1.00 0.00 C ATOM 168 CD1 TRP A 10 -3.558 0.683 -4.143 1.00 0.00 C ATOM 169 CD2 TRP A 10 -3.064 2.305 -5.620 1.00 0.00 C ATOM 170 NE1 TRP A 10 -4.580 1.606 -4.176 1.00 0.00 N ATOM 171 CE2 TRP A 10 -4.324 2.626 -5.069 1.00 0.00 C ATOM 172 CE3 TRP A 10 -2.518 3.173 -6.583 1.00 0.00 C ATOM 173 CZ2 TRP A 10 -5.024 3.769 -5.461 1.00 0.00 C ATOM 174 CZ3 TRP A 10 -3.219 4.323 -6.981 1.00 0.00 C ATOM 175 CH2 TRP A 10 -4.468 4.621 -6.419 1.00 0.00 C ATOM 0 H TRP A 10 -1.835 -0.598 -3.086 1.00 0.00 H new ATOM 0 HA TRP A 10 0.606 0.109 -4.301 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -0.889 0.647 -6.198 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -1.542 -0.744 -5.356 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -3.529 -0.201 -3.524 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -5.425 1.543 -3.608 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -1.554 2.954 -7.019 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -5.987 3.993 -5.027 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.793 4.981 -7.724 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.001 5.509 -6.726 1.00 0.00 H new ATOM 186 N ALA A 11 -0.828 2.699 -3.015 1.00 0.00 N ATOM 187 CA ALA A 11 -0.595 4.155 -2.786 1.00 0.00 C ATOM 188 C ALA A 11 0.736 4.359 -2.060 1.00 0.00 C ATOM 189 O ALA A 11 1.487 5.265 -2.359 1.00 0.00 O ATOM 190 CB ALA A 11 -1.757 4.618 -1.908 1.00 0.00 C ATOM 0 H ALA A 11 -1.560 2.277 -2.443 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.547 4.717 -3.719 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.652 5.682 -1.698 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.699 4.442 -2.428 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.750 4.061 -0.971 1.00 0.00 H new ATOM 196 N CYS A 12 1.030 3.518 -1.107 1.00 0.00 N ATOM 197 CA CYS A 12 2.311 3.656 -0.355 1.00 0.00 C ATOM 198 C CYS A 12 3.382 2.748 -0.967 1.00 0.00 C ATOM 199 O CYS A 12 4.370 3.211 -1.505 1.00 0.00 O ATOM 200 CB CYS A 12 1.980 3.201 1.066 1.00 0.00 C ATOM 201 SG CYS A 12 2.471 4.478 2.247 1.00 0.00 S ATOM 0 H CYS A 12 0.438 2.740 -0.816 1.00 0.00 H new ATOM 0 HA CYS A 12 2.700 4.674 -0.382 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.912 3.002 1.155 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.498 2.268 1.289 1.00 0.00 H new ATOM 206 N GLY A 13 3.196 1.459 -0.886 1.00 0.00 N ATOM 207 CA GLY A 13 4.200 0.520 -1.461 1.00 0.00 C ATOM 208 C GLY A 13 4.688 -0.443 -0.376 1.00 0.00 C ATOM 209 O GLY A 13 5.387 -1.399 -0.650 1.00 0.00 O ATOM 0 H GLY A 13 2.390 1.015 -0.445 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.758 -0.040 -2.285 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.042 1.079 -1.870 1.00 0.00 H new ATOM 213 N LYS A 14 4.327 -0.200 0.855 1.00 0.00 N ATOM 214 CA LYS A 14 4.773 -1.102 1.958 1.00 0.00 C ATOM 215 C LYS A 14 3.680 -2.123 2.285 1.00 0.00 C ATOM 216 O LYS A 14 2.505 -1.835 2.196 1.00 0.00 O ATOM 217 CB LYS A 14 5.018 -0.181 3.152 1.00 0.00 C ATOM 218 CG LYS A 14 6.263 0.667 2.895 1.00 0.00 C ATOM 219 CD LYS A 14 6.258 1.874 3.833 1.00 0.00 C ATOM 220 CE LYS A 14 7.048 1.538 5.099 1.00 0.00 C ATOM 221 NZ LYS A 14 6.185 1.994 6.225 1.00 0.00 N ATOM 0 H LYS A 14 3.743 0.584 1.146 1.00 0.00 H new ATOM 0 HA LYS A 14 5.665 -1.668 1.690 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.153 0.463 3.312 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.148 -0.771 4.059 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.162 0.071 3.056 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.282 0.999 1.857 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.699 2.737 3.335 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.234 2.143 4.091 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.251 0.469 5.165 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.012 2.047 5.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.660 1.797 7.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.014 3.016 6.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.277 1.488 6.194 1.00 0.00 H new ATOM 235 N GLU A 15 4.060 -3.316 2.662 1.00 0.00 N ATOM 236 CA GLU A 15 3.043 -4.360 2.989 1.00 0.00 C ATOM 237 C GLU A 15 2.475 -4.135 4.394 1.00 0.00 C ATOM 238 O GLU A 15 3.206 -4.036 5.360 1.00 0.00 O ATOM 239 CB GLU A 15 3.806 -5.684 2.928 1.00 0.00 C ATOM 240 CG GLU A 15 4.578 -5.771 1.611 1.00 0.00 C ATOM 241 CD GLU A 15 3.961 -6.851 0.723 1.00 0.00 C ATOM 242 OE1 GLU A 15 3.615 -7.897 1.250 1.00 0.00 O ATOM 243 OE2 GLU A 15 3.841 -6.617 -0.469 1.00 0.00 O ATOM 0 H GLU A 15 5.031 -3.613 2.758 1.00 0.00 H new ATOM 0 HA GLU A 15 2.198 -4.339 2.301 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.494 -5.758 3.770 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.111 -6.520 3.010 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.554 -4.809 1.100 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.625 -6.002 1.807 1.00 0.00 H new ATOM 250 N GLY A 16 1.175 -4.058 4.516 1.00 0.00 N ATOM 251 CA GLY A 16 0.566 -3.843 5.859 1.00 0.00 C ATOM 252 C GLY A 16 -0.834 -3.238 5.711 1.00 0.00 C ATOM 253 O GLY A 16 -1.708 -3.478 6.520 1.00 0.00 O ATOM 0 H GLY A 16 0.512 -4.135 3.745 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.507 -4.790 6.396 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.197 -3.180 6.451 1.00 0.00 H new ATOM 257 N HIS A 17 -1.054 -2.449 4.694 1.00 0.00 N ATOM 258 CA HIS A 17 -2.402 -1.830 4.515 1.00 0.00 C ATOM 259 C HIS A 17 -2.670 -1.533 3.035 1.00 0.00 C ATOM 260 O HIS A 17 -1.861 -1.821 2.176 1.00 0.00 O ATOM 261 CB HIS A 17 -2.343 -0.529 5.317 1.00 0.00 C ATOM 262 CG HIS A 17 -1.259 0.352 4.756 1.00 0.00 C ATOM 263 ND1 HIS A 17 0.085 0.124 5.008 1.00 0.00 N ATOM 264 CD2 HIS A 17 -1.306 1.460 3.947 1.00 0.00 C ATOM 265 CE1 HIS A 17 0.787 1.073 4.360 1.00 0.00 C ATOM 266 NE2 HIS A 17 -0.013 1.913 3.697 1.00 0.00 N ATOM 0 H HIS A 17 -0.364 -2.206 3.983 1.00 0.00 H new ATOM 0 HA HIS A 17 -3.203 -2.489 4.851 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -3.304 -0.016 5.272 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -2.146 -0.744 6.367 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.472 -0.626 5.580 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -2.209 1.912 3.563 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.864 1.146 4.374 1.00 0.00 H new ATOM 274 N SER A 18 -3.806 -0.959 2.734 1.00 0.00 N ATOM 275 CA SER A 18 -4.133 -0.639 1.315 1.00 0.00 C ATOM 276 C SER A 18 -4.210 0.877 1.118 1.00 0.00 C ATOM 277 O SER A 18 -4.173 1.637 2.066 1.00 0.00 O ATOM 278 CB SER A 18 -5.496 -1.281 1.069 1.00 0.00 C ATOM 279 OG SER A 18 -5.659 -2.387 1.946 1.00 0.00 O ATOM 0 H SER A 18 -4.522 -0.698 3.412 1.00 0.00 H new ATOM 0 HA SER A 18 -3.377 -1.010 0.623 1.00 0.00 H new ATOM 0 HB2 SER A 18 -6.289 -0.552 1.233 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.575 -1.609 0.033 1.00 0.00 H new ATOM 0 HG SER A 18 -6.534 -2.801 1.792 1.00 0.00 H new ATOM 285 N ALA A 19 -4.316 1.323 -0.103 1.00 0.00 N ATOM 286 CA ALA A 19 -4.392 2.793 -0.359 1.00 0.00 C ATOM 287 C ALA A 19 -5.713 3.361 0.163 1.00 0.00 C ATOM 288 O ALA A 19 -5.754 4.441 0.719 1.00 0.00 O ATOM 289 CB ALA A 19 -4.320 2.937 -1.877 1.00 0.00 C ATOM 0 H ALA A 19 -4.353 0.735 -0.936 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.592 3.335 0.145 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.370 3.992 -2.145 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.382 2.515 -2.238 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.156 2.407 -2.333 1.00 0.00 H new ATOM 295 N ARG A 20 -6.793 2.648 -0.013 1.00 0.00 N ATOM 296 CA ARG A 20 -8.110 3.154 0.472 1.00 0.00 C ATOM 297 C ARG A 20 -7.950 3.795 1.854 1.00 0.00 C ATOM 298 O ARG A 20 -8.708 4.666 2.235 1.00 0.00 O ATOM 299 CB ARG A 20 -9.009 1.919 0.551 1.00 0.00 C ATOM 300 CG ARG A 20 -10.447 2.351 0.851 1.00 0.00 C ATOM 301 CD ARG A 20 -11.372 1.860 -0.267 1.00 0.00 C ATOM 302 NE ARG A 20 -12.627 1.447 0.422 1.00 0.00 N ATOM 303 CZ ARG A 20 -13.608 2.297 0.558 1.00 0.00 C ATOM 304 NH1 ARG A 20 -14.126 2.870 -0.495 1.00 0.00 N ATOM 305 NH2 ARG A 20 -14.074 2.572 1.746 1.00 0.00 N ATOM 0 H ARG A 20 -6.820 1.737 -0.471 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.528 3.916 -0.186 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.972 1.369 -0.389 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -8.651 1.245 1.329 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.768 1.942 1.809 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.502 3.437 0.933 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.563 2.648 -0.995 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.927 1.026 -0.809 1.00 0.00 H new ATOM 0 HE ARG A 20 -12.719 0.499 0.788 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -13.764 2.653 -1.424 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -14.893 3.534 -0.389 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -13.671 2.123 2.568 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -14.841 3.236 1.852 1.00 0.00 H new ATOM 319 N GLN A 21 -6.972 3.372 2.609 1.00 0.00 N ATOM 320 CA GLN A 21 -6.772 3.960 3.963 1.00 0.00 C ATOM 321 C GLN A 21 -5.353 4.524 4.105 1.00 0.00 C ATOM 322 O GLN A 21 -4.988 5.043 5.141 1.00 0.00 O ATOM 323 CB GLN A 21 -6.991 2.796 4.932 1.00 0.00 C ATOM 324 CG GLN A 21 -7.773 3.284 6.154 1.00 0.00 C ATOM 325 CD GLN A 21 -6.838 4.063 7.080 1.00 0.00 C ATOM 326 OE1 GLN A 21 -5.691 3.700 7.250 1.00 0.00 O ATOM 327 NE2 GLN A 21 -7.283 5.127 7.692 1.00 0.00 N ATOM 0 H GLN A 21 -6.305 2.646 2.347 1.00 0.00 H new ATOM 0 HA GLN A 21 -7.454 4.789 4.156 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -7.537 1.994 4.435 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -6.031 2.383 5.243 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -8.602 3.918 5.839 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -8.205 2.436 6.685 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -8.246 5.432 7.550 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -6.668 5.653 8.313 1.00 0.00 H new ATOM 336 N CYS A 22 -4.546 4.429 3.079 1.00 0.00 N ATOM 337 CA CYS A 22 -3.155 4.964 3.180 1.00 0.00 C ATOM 338 C CYS A 22 -3.091 6.427 2.736 1.00 0.00 C ATOM 339 O CYS A 22 -3.621 6.798 1.707 1.00 0.00 O ATOM 340 CB CYS A 22 -2.317 4.105 2.235 1.00 0.00 C ATOM 341 SG CYS A 22 -0.597 4.110 2.796 1.00 0.00 S ATOM 0 H CYS A 22 -4.788 4.007 2.182 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.796 4.927 4.209 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.702 3.086 2.213 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.382 4.492 1.218 1.00 0.00 H new ATOM 346 N ARG A 23 -2.420 7.255 3.488 1.00 0.00 N ATOM 347 CA ARG A 23 -2.294 8.685 3.094 1.00 0.00 C ATOM 348 C ARG A 23 -1.036 8.854 2.237 1.00 0.00 C ATOM 349 O ARG A 23 -0.296 9.808 2.378 1.00 0.00 O ATOM 350 CB ARG A 23 -2.161 9.460 4.406 1.00 0.00 C ATOM 351 CG ARG A 23 -2.653 10.896 4.206 1.00 0.00 C ATOM 352 CD ARG A 23 -4.148 10.887 3.884 1.00 0.00 C ATOM 353 NE ARG A 23 -4.265 11.589 2.576 1.00 0.00 N ATOM 354 CZ ARG A 23 -5.175 12.509 2.411 1.00 0.00 C ATOM 355 NH1 ARG A 23 -6.265 12.482 3.127 1.00 0.00 N ATOM 356 NH2 ARG A 23 -4.997 13.455 1.529 1.00 0.00 N ATOM 0 H ARG A 23 -1.953 7.002 4.359 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.145 9.040 2.513 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.741 8.972 5.189 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.122 9.463 4.734 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.468 11.483 5.106 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.099 11.371 3.396 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.532 9.869 3.821 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.722 11.397 4.658 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.635 11.351 1.810 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.405 11.742 3.815 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.977 13.201 2.999 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.146 13.475 0.968 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.709 14.174 1.401 1.00 0.00 H new ATOM 370 N ALA A 24 -0.783 7.918 1.360 1.00 0.00 N ATOM 371 CA ALA A 24 0.431 7.995 0.498 1.00 0.00 C ATOM 372 C ALA A 24 0.061 8.076 -0.982 1.00 0.00 C ATOM 373 O ALA A 24 0.682 7.437 -1.810 1.00 0.00 O ATOM 374 CB ALA A 24 1.159 6.695 0.776 1.00 0.00 C ATOM 0 H ALA A 24 -1.370 7.099 1.204 1.00 0.00 H new ATOM 0 HA ALA A 24 1.028 8.882 0.713 1.00 0.00 H new ATOM 0 HB1 ALA A 24 2.073 6.656 0.184 1.00 0.00 H new ATOM 0 HB2 ALA A 24 1.410 6.638 1.835 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.518 5.855 0.509 1.00 0.00 H new ATOM 380 N PRO A 25 -0.925 8.870 -1.274 1.00 0.00 N ATOM 381 CA PRO A 25 -1.364 9.047 -2.678 1.00 0.00 C ATOM 382 C PRO A 25 -0.290 9.811 -3.456 1.00 0.00 C ATOM 383 O PRO A 25 -0.345 9.928 -4.663 1.00 0.00 O ATOM 384 CB PRO A 25 -2.642 9.870 -2.548 1.00 0.00 C ATOM 385 CG PRO A 25 -2.497 10.581 -1.242 1.00 0.00 C ATOM 386 CD PRO A 25 -1.717 9.673 -0.345 1.00 0.00 C ATOM 0 HA PRO A 25 -1.527 8.111 -3.212 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -2.747 10.574 -3.374 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -3.527 9.234 -2.557 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -1.981 11.532 -1.374 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -3.473 10.805 -0.812 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -1.083 10.235 0.341 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -2.373 9.051 0.264 1.00 0.00 H new ATOM 394 N ARG A 26 0.688 10.330 -2.762 1.00 0.00 N ATOM 395 CA ARG A 26 1.769 11.085 -3.438 1.00 0.00 C ATOM 396 C ARG A 26 2.241 10.336 -4.685 1.00 0.00 C ATOM 397 O ARG A 26 2.776 10.920 -5.606 1.00 0.00 O ATOM 398 CB ARG A 26 2.899 11.172 -2.410 1.00 0.00 C ATOM 399 CG ARG A 26 2.359 11.739 -1.096 1.00 0.00 C ATOM 400 CD ARG A 26 3.145 12.996 -0.722 1.00 0.00 C ATOM 401 NE ARG A 26 4.535 12.524 -0.469 1.00 0.00 N ATOM 402 CZ ARG A 26 4.999 12.478 0.751 1.00 0.00 C ATOM 403 NH1 ARG A 26 5.223 13.584 1.406 1.00 0.00 N ATOM 404 NH2 ARG A 26 5.236 11.325 1.315 1.00 0.00 N ATOM 0 H ARG A 26 0.780 10.260 -1.749 1.00 0.00 H new ATOM 0 HA ARG A 26 1.437 12.070 -3.765 1.00 0.00 H new ATOM 0 HB2 ARG A 26 3.327 10.184 -2.242 1.00 0.00 H new ATOM 0 HB3 ARG A 26 3.700 11.807 -2.789 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.300 11.976 -1.198 1.00 0.00 H new ATOM 0 HG3 ARG A 26 2.444 10.995 -0.304 1.00 0.00 H new ATOM 0 HD2 ARG A 26 3.119 13.731 -1.526 1.00 0.00 H new ATOM 0 HD3 ARG A 26 2.724 13.475 0.162 1.00 0.00 H new ATOM 0 HE ARG A 26 5.125 12.236 -1.250 1.00 0.00 H new ATOM 0 HH11 ARG A 26 5.036 14.485 0.965 1.00 0.00 H new ATOM 0 HH12 ARG A 26 5.585 13.548 2.359 1.00 0.00 H new ATOM 0 HH21 ARG A 26 5.059 10.461 0.803 1.00 0.00 H new ATOM 0 HH22 ARG A 26 5.598 11.288 2.268 1.00 0.00 H new ATOM 418 N ARG A 27 2.060 9.043 -4.715 1.00 0.00 N ATOM 419 CA ARG A 27 2.513 8.260 -5.897 1.00 0.00 C ATOM 420 C ARG A 27 3.958 8.636 -6.228 1.00 0.00 C ATOM 421 O ARG A 27 4.412 8.489 -7.345 1.00 0.00 O ATOM 422 CB ARG A 27 1.570 8.662 -7.031 1.00 0.00 C ATOM 423 CG ARG A 27 0.250 7.901 -6.884 1.00 0.00 C ATOM 424 CD ARG A 27 -0.800 8.513 -7.816 1.00 0.00 C ATOM 425 NE ARG A 27 -0.832 9.958 -7.459 1.00 0.00 N ATOM 426 CZ ARG A 27 -1.089 10.849 -8.378 1.00 0.00 C ATOM 427 NH1 ARG A 27 -0.324 10.941 -9.431 1.00 0.00 N ATOM 428 NH2 ARG A 27 -2.110 11.649 -8.242 1.00 0.00 N ATOM 0 H ARG A 27 1.619 8.498 -3.974 1.00 0.00 H new ATOM 0 HA ARG A 27 2.488 7.184 -5.726 1.00 0.00 H new ATOM 0 HB2 ARG A 27 1.389 9.736 -7.005 1.00 0.00 H new ATOM 0 HB3 ARG A 27 2.026 8.439 -7.995 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.396 6.848 -7.125 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.095 7.946 -5.851 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.531 8.370 -8.863 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -1.775 8.048 -7.672 1.00 0.00 H new ATOM 0 HE ARG A 27 -0.654 10.251 -6.499 1.00 0.00 H new ATOM 0 HH11 ARG A 27 0.476 10.316 -9.537 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -0.526 11.637 -10.149 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -2.707 11.578 -7.418 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -2.311 12.345 -8.960 1.00 0.00 H new ATOM 442 N GLN A 28 4.681 9.125 -5.256 1.00 0.00 N ATOM 443 CA GLN A 28 6.100 9.516 -5.505 1.00 0.00 C ATOM 444 C GLN A 28 6.814 9.798 -4.180 1.00 0.00 C ATOM 445 O GLN A 28 7.677 10.649 -4.098 1.00 0.00 O ATOM 446 CB GLN A 28 6.019 10.789 -6.351 1.00 0.00 C ATOM 447 CG GLN A 28 7.021 10.701 -7.504 1.00 0.00 C ATOM 448 CD GLN A 28 7.736 12.044 -7.663 1.00 0.00 C ATOM 449 OE1 GLN A 28 7.838 12.565 -8.756 1.00 0.00 O ATOM 450 NE2 GLN A 28 8.238 12.632 -6.612 1.00 0.00 N ATOM 0 H GLN A 28 4.351 9.271 -4.302 1.00 0.00 H new ATOM 0 HA GLN A 28 6.662 8.728 -6.006 1.00 0.00 H new ATOM 0 HB2 GLN A 28 5.009 10.915 -6.742 1.00 0.00 H new ATOM 0 HB3 GLN A 28 6.234 11.662 -5.735 1.00 0.00 H new ATOM 0 HG2 GLN A 28 7.747 9.911 -7.309 1.00 0.00 H new ATOM 0 HG3 GLN A 28 6.506 10.440 -8.428 1.00 0.00 H new ATOM 0 HE21 GLN A 28 8.153 12.196 -5.694 1.00 0.00 H new ATOM 0 HE22 GLN A 28 8.715 13.528 -6.708 1.00 0.00 H new ATOM 459 N GLY A 29 6.462 9.090 -3.142 1.00 0.00 N ATOM 460 CA GLY A 29 7.121 9.319 -1.826 1.00 0.00 C ATOM 461 C GLY A 29 8.633 9.128 -1.968 1.00 0.00 C ATOM 462 O GLY A 29 9.346 10.114 -1.874 1.00 0.00 O ATOM 463 OXT GLY A 29 9.052 8.000 -2.167 1.00 0.00 O ATOM 0 H GLY A 29 5.747 8.363 -3.149 1.00 0.00 H new ATOM 0 HA2 GLY A 29 6.903 10.326 -1.469 1.00 0.00 H new ATOM 0 HA3 GLY A 29 6.725 8.626 -1.084 1.00 0.00 H new TER 467 GLY A 29 HETATM 468 ZN ZN A 30 1.072 2.650 2.186 1.00 0.00 ZN