USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 453 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: B 14 ASN : amide:sc= -3.83! K(o=-9!,f=-10) USER MOD Set 1.2: B 17 THR OG1 : rot -149:sc= -5.18! USER MOD Set 2.1: A 14 ASN : amide:sc= -15.8! C(o=-19!,f=-31!) USER MOD Set 2.2: A 17 THR OG1 : rot 165:sc= -3.29! USER MOD Set 3.1: A 12 TYR OH : rot 15:sc= 0.0224 USER MOD Set 3.2: B 8 LYS NZ :NH3+ -160:sc= 0.52 (180deg=0) USER MOD Set 4.1: A 10 CYS SG : rot 108:sc= -13.2! USER MOD Set 4.2: B 10 CYS SG : rot -54:sc= -7.66! USER MOD Single : A 8 LYS NZ :NH3+ 147:sc= 0.112 (180deg=-1.31!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN :FLIP amide:sc= -3.03! C(o=-4.8!,f=-3!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : B 1 LYS N :NH3+ -116:sc= 0.0794 (180deg=-0.00569) USER MOD Single : B 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 12 TYR OH : rot 180:sc= 0 USER MOD Single : B 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 21 GLN : amide:sc= -0.299 X(o=-0.3,f=-0.23) USER MOD Single : B 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 6.847 4.381 -12.941 1.00 0.00 N ATOM 26 CA LEU A 2 8.108 4.291 -12.228 1.00 0.00 C ATOM 27 C LEU A 2 9.063 3.177 -12.732 1.00 0.00 C ATOM 28 O LEU A 2 8.697 2.257 -13.466 1.00 0.00 O ATOM 29 CB LEU A 2 7.845 4.185 -10.722 1.00 0.00 C ATOM 30 CG LEU A 2 7.443 2.826 -10.256 1.00 0.00 C ATOM 31 CD1 LEU A 2 6.950 2.854 -8.862 1.00 0.00 C ATOM 32 CD2 LEU A 2 6.365 2.327 -11.105 1.00 0.00 C ATOM 0 HA LEU A 2 8.648 5.214 -12.440 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.746 4.487 -10.187 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.062 4.894 -10.452 1.00 0.00 H new ATOM 0 HG LEU A 2 8.321 2.182 -10.309 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.666 1.847 -8.556 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.737 3.225 -8.205 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.083 3.511 -8.796 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.067 1.334 -10.769 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.511 3.002 -11.044 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.711 2.272 -12.137 1.00 0.00 H new ATOM 44 N PRO A 3 10.317 3.328 -12.299 1.00 0.00 N ATOM 45 CA PRO A 3 11.486 2.474 -12.594 1.00 0.00 C ATOM 46 C PRO A 3 11.281 0.988 -12.418 1.00 0.00 C ATOM 47 O PRO A 3 10.339 0.534 -11.775 1.00 0.00 O ATOM 48 CB PRO A 3 12.522 2.940 -11.590 1.00 0.00 C ATOM 49 CG PRO A 3 12.136 4.329 -11.265 1.00 0.00 C ATOM 50 CD PRO A 3 10.660 4.421 -11.435 1.00 0.00 C ATOM 0 HA PRO A 3 11.748 2.580 -13.647 1.00 0.00 H new ATOM 0 HB2 PRO A 3 12.521 2.311 -10.700 1.00 0.00 H new ATOM 0 HB3 PRO A 3 13.527 2.897 -12.010 1.00 0.00 H new ATOM 0 HG2 PRO A 3 12.423 4.580 -10.244 1.00 0.00 H new ATOM 0 HG3 PRO A 3 12.645 5.035 -11.922 1.00 0.00 H new ATOM 0 HD2 PRO A 3 10.147 4.343 -10.477 1.00 0.00 H new ATOM 0 HD3 PRO A 3 10.372 5.376 -11.874 1.00 0.00 H new ATOM 58 N PRO A 4 12.213 0.219 -12.989 1.00 0.00 N ATOM 59 CA PRO A 4 12.240 -1.233 -12.925 1.00 0.00 C ATOM 60 C PRO A 4 12.138 -1.771 -11.537 1.00 0.00 C ATOM 61 O PRO A 4 12.507 -1.116 -10.559 1.00 0.00 O ATOM 62 CB PRO A 4 13.565 -1.539 -13.533 1.00 0.00 C ATOM 63 CG PRO A 4 13.691 -0.486 -14.520 1.00 0.00 C ATOM 64 CD PRO A 4 13.363 0.698 -13.757 1.00 0.00 C ATOM 0 HA PRO A 4 11.390 -1.691 -13.431 1.00 0.00 H new ATOM 0 HB2 PRO A 4 14.369 -1.508 -12.798 1.00 0.00 H new ATOM 0 HB3 PRO A 4 13.587 -2.530 -13.987 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.698 -0.436 -14.934 1.00 0.00 H new ATOM 0 HG3 PRO A 4 13.009 -0.631 -15.358 1.00 0.00 H new ATOM 0 HD2 PRO A 4 14.184 1.017 -13.116 1.00 0.00 H new ATOM 0 HD3 PRO A 4 13.110 1.544 -14.396 1.00 0.00 H new ATOM 72 N GLY A 5 11.618 -2.972 -11.468 1.00 0.00 N ATOM 73 CA GLY A 5 11.436 -3.620 -10.207 1.00 0.00 C ATOM 74 C GLY A 5 10.338 -2.997 -9.348 1.00 0.00 C ATOM 75 O GLY A 5 9.909 -3.608 -8.370 1.00 0.00 O ATOM 0 H GLY A 5 11.315 -3.516 -12.276 1.00 0.00 H new ATOM 0 HA2 GLY A 5 11.198 -4.670 -10.379 1.00 0.00 H new ATOM 0 HA3 GLY A 5 12.376 -3.592 -9.656 1.00 0.00 H new ATOM 79 N TRP A 6 9.884 -1.780 -9.692 1.00 0.00 N ATOM 80 CA TRP A 6 8.861 -1.108 -8.924 1.00 0.00 C ATOM 81 C TRP A 6 7.477 -1.586 -9.278 1.00 0.00 C ATOM 82 O TRP A 6 7.154 -1.780 -10.452 1.00 0.00 O ATOM 83 CB TRP A 6 8.855 0.383 -9.202 1.00 0.00 C ATOM 84 CG TRP A 6 9.766 1.207 -8.400 1.00 0.00 C ATOM 85 CD1 TRP A 6 10.674 2.035 -8.906 1.00 0.00 C ATOM 86 CD2 TRP A 6 9.822 1.354 -7.000 1.00 0.00 C ATOM 87 NE1 TRP A 6 11.399 2.613 -7.912 1.00 0.00 N ATOM 88 CE2 TRP A 6 10.878 2.218 -6.719 1.00 0.00 C ATOM 89 CE3 TRP A 6 9.113 0.822 -5.962 1.00 0.00 C ATOM 90 CZ2 TRP A 6 11.226 2.550 -5.428 1.00 0.00 C ATOM 91 CZ3 TRP A 6 9.447 1.157 -4.692 1.00 0.00 C ATOM 92 CH2 TRP A 6 10.484 1.997 -4.430 1.00 0.00 C ATOM 0 H TRP A 6 10.219 -1.254 -10.499 1.00 0.00 H new ATOM 0 HA TRP A 6 9.096 -1.328 -7.883 1.00 0.00 H new ATOM 0 HB2 TRP A 6 9.097 0.534 -10.254 1.00 0.00 H new ATOM 0 HB3 TRP A 6 7.841 0.753 -9.052 1.00 0.00 H new ATOM 0 HD1 TRP A 6 10.816 2.223 -9.960 1.00 0.00 H new ATOM 0 HE1 TRP A 6 12.197 3.236 -8.039 1.00 0.00 H new ATOM 0 HE3 TRP A 6 8.295 0.142 -6.151 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 12.049 3.217 -5.218 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 8.878 0.748 -3.870 1.00 0.00 H new ATOM 0 HH2 TRP A 6 10.725 2.231 -3.404 1.00 0.00 H new ATOM 103 N GLU A 7 6.643 -1.687 -8.265 1.00 0.00 N ATOM 104 CA GLU A 7 5.257 -2.045 -8.464 1.00 0.00 C ATOM 105 C GLU A 7 4.413 -1.471 -7.352 1.00 0.00 C ATOM 106 O GLU A 7 4.441 -1.956 -6.218 1.00 0.00 O ATOM 107 CB GLU A 7 5.035 -3.551 -8.537 1.00 0.00 C ATOM 108 CG GLU A 7 5.783 -4.260 -9.659 1.00 0.00 C ATOM 109 CD GLU A 7 5.040 -4.213 -10.982 1.00 0.00 C ATOM 110 OE1 GLU A 7 4.919 -3.111 -11.560 1.00 0.00 O ATOM 111 OE2 GLU A 7 4.580 -5.279 -11.441 1.00 0.00 O ATOM 0 H GLU A 7 6.903 -1.525 -7.292 1.00 0.00 H new ATOM 0 HA GLU A 7 4.961 -1.626 -9.426 1.00 0.00 H new ATOM 0 HB2 GLU A 7 5.333 -3.993 -7.586 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.968 -3.740 -8.656 1.00 0.00 H new ATOM 0 HG2 GLU A 7 6.764 -3.801 -9.782 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.950 -5.300 -9.378 1.00 0.00 H new ATOM 118 N LYS A 8 3.665 -0.432 -7.688 1.00 0.00 N ATOM 119 CA LYS A 8 2.795 0.225 -6.716 1.00 0.00 C ATOM 120 C LYS A 8 1.958 -0.846 -5.990 1.00 0.00 C ATOM 121 O LYS A 8 1.472 -1.788 -6.622 1.00 0.00 O ATOM 122 CB LYS A 8 1.825 1.225 -7.413 1.00 0.00 C ATOM 123 CG LYS A 8 1.085 2.183 -6.456 1.00 0.00 C ATOM 124 CD LYS A 8 1.797 2.401 -5.128 1.00 0.00 C ATOM 125 CE LYS A 8 1.428 3.753 -4.528 1.00 0.00 C ATOM 126 NZ LYS A 8 2.426 4.228 -3.528 1.00 0.00 N ATOM 0 H LYS A 8 3.640 -0.024 -8.622 1.00 0.00 H new ATOM 0 HA LYS A 8 3.420 0.776 -6.013 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.391 1.818 -8.131 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.086 0.658 -7.979 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.956 3.146 -6.950 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.088 1.788 -6.262 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.530 1.605 -4.433 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.876 2.346 -5.276 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.341 4.489 -5.327 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.450 3.681 -4.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.485 5.266 -3.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.133 3.929 -2.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.358 3.821 -3.747 1.00 0.00 H new ATOM 140 N ARG A 9 1.790 -0.702 -4.681 1.00 0.00 N ATOM 141 CA ARG A 9 1.011 -1.661 -3.888 1.00 0.00 C ATOM 142 C ARG A 9 0.150 -0.928 -2.861 1.00 0.00 C ATOM 143 O ARG A 9 0.446 0.212 -2.516 1.00 0.00 O ATOM 144 CB ARG A 9 1.953 -2.644 -3.181 1.00 0.00 C ATOM 145 CG ARG A 9 1.256 -3.872 -2.610 1.00 0.00 C ATOM 146 CD ARG A 9 1.819 -5.167 -3.183 1.00 0.00 C ATOM 147 NE ARG A 9 3.246 -5.198 -3.202 1.00 0.00 N ATOM 148 CZ ARG A 9 3.963 -5.131 -4.307 1.00 0.00 C ATOM 149 NH1 ARG A 9 3.438 -4.746 -5.468 1.00 0.00 N ATOM 150 NH2 ARG A 9 5.214 -5.447 -4.217 1.00 0.00 N ATOM 0 H ARG A 9 2.181 0.069 -4.140 1.00 0.00 H new ATOM 0 HA ARG A 9 0.355 -2.217 -4.558 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.718 -2.969 -3.886 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.466 -2.122 -2.373 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.364 -3.878 -1.525 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.189 -3.815 -2.824 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.451 -6.008 -2.595 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.445 -5.301 -4.198 1.00 0.00 H new ATOM 0 HE ARG A 9 3.738 -5.276 -2.312 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.452 -4.491 -5.522 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.022 -4.706 -6.303 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.605 -5.732 -3.319 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.810 -5.411 -5.044 1.00 0.00 H new ATOM 164 N CYS A 10 -0.918 -1.573 -2.373 1.00 0.00 N ATOM 165 CA CYS A 10 -1.790 -0.927 -1.383 1.00 0.00 C ATOM 166 C CYS A 10 -2.606 -1.919 -0.562 1.00 0.00 C ATOM 167 O CYS A 10 -3.487 -2.605 -1.084 1.00 0.00 O ATOM 168 CB CYS A 10 -2.741 0.066 -2.067 1.00 0.00 C ATOM 169 SG CYS A 10 -3.738 1.062 -0.915 1.00 0.00 S ATOM 0 H CYS A 10 -1.195 -2.518 -2.639 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.126 -0.402 -0.696 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.156 0.737 -2.696 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.411 -0.486 -2.726 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.309 2.289 -0.919 1.00 0.00 H new ATOM 174 N PHE A 11 -2.330 -1.942 0.743 1.00 0.00 N ATOM 175 CA PHE A 11 -3.058 -2.794 1.675 1.00 0.00 C ATOM 176 C PHE A 11 -3.804 -1.917 2.682 1.00 0.00 C ATOM 177 O PHE A 11 -3.240 -0.961 3.221 1.00 0.00 O ATOM 178 CB PHE A 11 -2.115 -3.757 2.429 1.00 0.00 C ATOM 179 CG PHE A 11 -1.212 -3.075 3.415 1.00 0.00 C ATOM 180 CD1 PHE A 11 -1.686 -2.741 4.672 1.00 0.00 C ATOM 181 CD2 PHE A 11 0.100 -2.773 3.093 1.00 0.00 C ATOM 182 CE1 PHE A 11 -0.868 -2.116 5.593 1.00 0.00 C ATOM 183 CE2 PHE A 11 0.925 -2.149 4.009 1.00 0.00 C ATOM 184 CZ PHE A 11 0.441 -1.820 5.261 1.00 0.00 C ATOM 0 H PHE A 11 -1.602 -1.375 1.177 1.00 0.00 H new ATOM 0 HA PHE A 11 -3.761 -3.398 1.102 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.715 -4.500 2.954 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.505 -4.295 1.703 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.708 -2.972 4.936 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.483 -3.028 2.116 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.250 -1.859 6.570 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.947 -1.919 3.747 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.084 -1.333 5.979 1.00 0.00 H new ATOM 194 N TYR A 12 -5.053 -2.259 2.958 1.00 0.00 N ATOM 195 CA TYR A 12 -5.843 -1.529 3.932 1.00 0.00 C ATOM 196 C TYR A 12 -5.457 -2.027 5.312 1.00 0.00 C ATOM 197 O TYR A 12 -5.218 -3.223 5.484 1.00 0.00 O ATOM 198 CB TYR A 12 -7.349 -1.743 3.703 1.00 0.00 C ATOM 199 CG TYR A 12 -7.930 -0.709 2.763 1.00 0.00 C ATOM 200 CD1 TYR A 12 -8.430 0.493 3.235 1.00 0.00 C ATOM 201 CD2 TYR A 12 -7.952 -0.919 1.388 1.00 0.00 C ATOM 202 CE1 TYR A 12 -8.926 1.424 2.387 1.00 0.00 C ATOM 203 CE2 TYR A 12 -8.456 0.009 0.528 1.00 0.00 C ATOM 204 CZ TYR A 12 -8.948 1.193 1.026 1.00 0.00 C ATOM 205 OH TYR A 12 -9.458 2.143 0.170 1.00 0.00 O ATOM 0 H TYR A 12 -5.541 -3.040 2.519 1.00 0.00 H new ATOM 0 HA TYR A 12 -5.645 -0.462 3.833 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -7.516 -2.740 3.294 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -7.871 -1.699 4.659 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -8.424 0.691 4.297 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -7.559 -1.843 0.992 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -9.308 2.355 2.778 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -8.469 -0.183 -0.535 1.00 0.00 H new ATOM 0 HH TYR A 12 -9.539 2.998 0.642 1.00 0.00 H new ATOM 215 N PHE A 13 -5.396 -1.138 6.290 1.00 0.00 N ATOM 216 CA PHE A 13 -5.059 -1.549 7.652 1.00 0.00 C ATOM 217 C PHE A 13 -6.097 -1.028 8.612 1.00 0.00 C ATOM 218 O PHE A 13 -6.221 0.182 8.810 1.00 0.00 O ATOM 219 CB PHE A 13 -3.694 -1.042 8.086 1.00 0.00 C ATOM 220 CG PHE A 13 -3.139 -1.825 9.241 1.00 0.00 C ATOM 221 CD1 PHE A 13 -2.378 -2.949 9.008 1.00 0.00 C ATOM 222 CD2 PHE A 13 -3.372 -1.438 10.557 1.00 0.00 C ATOM 223 CE1 PHE A 13 -1.845 -3.669 10.050 1.00 0.00 C ATOM 224 CE2 PHE A 13 -2.845 -2.151 11.605 1.00 0.00 C ATOM 225 CZ PHE A 13 -2.071 -3.269 11.356 1.00 0.00 C ATOM 0 H PHE A 13 -5.572 -0.140 6.174 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.035 -2.639 7.662 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.003 -1.099 7.245 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.770 0.009 8.365 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.198 -3.269 7.992 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.976 -0.565 10.757 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.249 -4.547 9.850 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -3.035 -1.839 12.622 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.645 -3.828 12.176 1.00 0.00 H new ATOM 235 N ASN A 14 -6.823 -1.943 9.226 1.00 0.00 N ATOM 236 CA ASN A 14 -7.825 -1.568 10.181 1.00 0.00 C ATOM 237 C ASN A 14 -7.221 -1.663 11.556 1.00 0.00 C ATOM 238 O ASN A 14 -7.386 -2.672 12.221 1.00 0.00 O ATOM 239 CB ASN A 14 -9.085 -2.440 10.120 1.00 0.00 C ATOM 240 CG ASN A 14 -8.838 -3.892 9.813 1.00 0.00 C ATOM 241 OD1 ASN A 14 -7.731 -4.283 9.499 1.00 0.00 O ATOM 242 ND2 ASN A 14 -9.894 -4.697 9.884 1.00 0.00 N ATOM 0 H ASN A 14 -6.731 -2.948 9.075 1.00 0.00 H new ATOM 0 HA ASN A 14 -8.142 -0.552 9.944 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.604 -2.369 11.076 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -9.754 -2.033 9.362 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -9.794 -5.689 9.670 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -10.804 -4.322 10.152 1.00 0.00 H new ATOM 249 N ARG A 15 -6.488 -0.633 11.957 1.00 0.00 N ATOM 250 CA ARG A 15 -5.812 -0.626 13.244 1.00 0.00 C ATOM 251 C ARG A 15 -6.711 -1.081 14.407 1.00 0.00 C ATOM 252 O ARG A 15 -6.189 -1.447 15.463 1.00 0.00 O ATOM 253 CB ARG A 15 -5.158 0.734 13.502 1.00 0.00 C ATOM 254 CG ARG A 15 -5.005 1.082 14.969 1.00 0.00 C ATOM 255 CD ARG A 15 -4.475 2.500 15.155 1.00 0.00 C ATOM 256 NE ARG A 15 -3.200 2.709 14.467 1.00 0.00 N ATOM 257 CZ ARG A 15 -2.011 2.339 14.954 1.00 0.00 C ATOM 258 NH1 ARG A 15 -1.920 1.732 16.135 1.00 0.00 N ATOM 259 NH2 ARG A 15 -0.908 2.576 14.253 1.00 0.00 N ATOM 0 H ARG A 15 -6.347 0.213 11.404 1.00 0.00 H new ATOM 0 HA ARG A 15 -5.021 -1.374 13.194 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.174 0.746 13.033 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.752 1.508 13.017 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.968 0.984 15.470 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.326 0.374 15.443 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.209 3.213 14.780 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.349 2.702 16.219 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.220 3.167 13.556 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.763 1.545 16.678 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.008 1.454 16.497 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.970 3.039 13.346 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.001 2.295 14.622 1.00 0.00 H new ATOM 273 N ILE A 16 -8.046 -1.142 14.221 1.00 0.00 N ATOM 274 CA ILE A 16 -8.904 -1.631 15.238 1.00 0.00 C ATOM 275 C ILE A 16 -8.629 -3.097 15.431 1.00 0.00 C ATOM 276 O ILE A 16 -8.320 -3.572 16.525 1.00 0.00 O ATOM 277 CB ILE A 16 -10.331 -1.466 14.825 1.00 0.00 C ATOM 278 CG1 ILE A 16 -10.747 -0.004 14.909 1.00 0.00 C ATOM 279 CG2 ILE A 16 -11.139 -2.342 15.723 1.00 0.00 C ATOM 280 CD1 ILE A 16 -9.701 0.976 15.416 1.00 0.00 C ATOM 0 H ILE A 16 -8.521 -0.852 13.366 1.00 0.00 H new ATOM 0 HA ILE A 16 -8.726 -1.078 16.160 1.00 0.00 H new ATOM 0 HB ILE A 16 -10.487 -1.759 13.787 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -11.062 0.318 13.916 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -11.620 0.064 15.558 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -12.194 -2.257 15.461 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.818 -3.377 15.606 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -10.996 -2.032 16.758 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -10.121 1.982 15.428 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -9.399 0.696 16.425 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -8.832 0.953 14.758 1.00 0.00 H new ATOM 292 N THR A 17 -8.703 -3.781 14.307 1.00 0.00 N ATOM 293 CA THR A 17 -8.430 -5.181 14.228 1.00 0.00 C ATOM 294 C THR A 17 -7.041 -5.365 13.672 1.00 0.00 C ATOM 295 O THR A 17 -6.677 -6.449 13.212 1.00 0.00 O ATOM 296 CB THR A 17 -9.506 -5.845 13.390 1.00 0.00 C ATOM 297 OG1 THR A 17 -9.164 -5.862 12.019 1.00 0.00 O ATOM 298 CG2 THR A 17 -10.823 -5.133 13.583 1.00 0.00 C ATOM 0 H THR A 17 -8.960 -3.362 13.413 1.00 0.00 H new ATOM 0 HA THR A 17 -8.454 -5.657 15.208 1.00 0.00 H new ATOM 0 HB THR A 17 -9.597 -6.879 13.724 1.00 0.00 H new ATOM 0 HG1 THR A 17 -9.744 -6.494 11.545 1.00 0.00 H new ATOM 0 HG21 THR A 17 -11.590 -5.616 12.978 1.00 0.00 H new ATOM 0 HG22 THR A 17 -11.109 -5.176 14.634 1.00 0.00 H new ATOM 0 HG23 THR A 17 -10.722 -4.092 13.277 1.00 0.00 H new ATOM 306 N GLY A 18 -6.304 -4.236 13.691 1.00 0.00 N ATOM 307 CA GLY A 18 -4.972 -4.139 13.131 1.00 0.00 C ATOM 308 C GLY A 18 -4.780 -5.083 11.974 1.00 0.00 C ATOM 309 O GLY A 18 -3.688 -5.613 11.762 1.00 0.00 O ATOM 0 H GLY A 18 -6.635 -3.364 14.104 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.791 -3.117 12.799 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.236 -4.358 13.905 1.00 0.00 H new ATOM 313 N LYS A 19 -5.871 -5.324 11.244 1.00 0.00 N ATOM 314 CA LYS A 19 -5.846 -6.234 10.133 1.00 0.00 C ATOM 315 C LYS A 19 -5.366 -5.590 8.860 1.00 0.00 C ATOM 316 O LYS A 19 -5.401 -4.372 8.702 1.00 0.00 O ATOM 317 CB LYS A 19 -7.222 -6.796 9.913 1.00 0.00 C ATOM 318 CG LYS A 19 -7.435 -8.080 10.632 1.00 0.00 C ATOM 319 CD LYS A 19 -8.662 -8.822 10.124 1.00 0.00 C ATOM 320 CE LYS A 19 -8.540 -10.323 10.343 1.00 0.00 C ATOM 321 NZ LYS A 19 -9.619 -10.849 11.225 1.00 0.00 N ATOM 0 H LYS A 19 -6.779 -4.892 11.416 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.139 -7.025 10.385 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.965 -6.070 10.245 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.381 -6.950 8.846 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.555 -8.712 10.514 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.546 -7.884 11.699 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.550 -8.450 10.635 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.797 -8.619 9.062 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.577 -10.834 9.381 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.569 -10.547 10.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.498 -11.875 11.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.568 -10.381 12.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.545 -10.659 10.792 1.00 0.00 H new ATOM 335 N ARG A 20 -4.935 -6.431 7.947 1.00 0.00 N ATOM 336 CA ARG A 20 -4.475 -5.965 6.664 1.00 0.00 C ATOM 337 C ARG A 20 -5.056 -6.764 5.532 1.00 0.00 C ATOM 338 O ARG A 20 -5.173 -7.990 5.596 1.00 0.00 O ATOM 339 CB ARG A 20 -2.970 -5.998 6.567 1.00 0.00 C ATOM 340 CG ARG A 20 -2.389 -7.400 6.435 1.00 0.00 C ATOM 341 CD ARG A 20 -0.933 -7.445 6.868 1.00 0.00 C ATOM 342 NE ARG A 20 -0.460 -8.816 7.060 1.00 0.00 N ATOM 343 CZ ARG A 20 -0.110 -9.636 6.064 1.00 0.00 C ATOM 344 NH1 ARG A 20 -0.175 -9.229 4.798 1.00 0.00 N ATOM 345 NH2 ARG A 20 0.306 -10.868 6.336 1.00 0.00 N ATOM 0 H ARG A 20 -4.894 -7.442 8.072 1.00 0.00 H new ATOM 0 HA ARG A 20 -4.818 -4.934 6.578 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.658 -5.404 5.708 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.548 -5.523 7.453 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -2.971 -8.094 7.041 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -2.472 -7.733 5.400 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -0.316 -6.951 6.118 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.814 -6.887 7.797 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.393 -9.169 8.015 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.494 -8.285 4.582 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.094 -9.862 4.044 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.358 -11.187 7.304 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.573 -11.495 5.577 1.00 0.00 H new ATOM 359 N GLN A 21 -5.406 -6.046 4.492 1.00 0.00 N ATOM 360 CA GLN A 21 -5.967 -6.639 3.311 1.00 0.00 C ATOM 361 C GLN A 21 -5.663 -5.761 2.120 1.00 0.00 C ATOM 362 O GLN A 21 -5.683 -4.543 2.240 1.00 0.00 O ATOM 363 CB GLN A 21 -7.464 -6.780 3.452 1.00 0.00 C ATOM 364 CG GLN A 21 -8.009 -6.166 4.710 1.00 0.00 C ATOM 365 CD GLN A 21 -9.443 -6.531 4.978 1.00 0.00 C ATOM 366 OE1 GLN A 21 -10.360 -5.883 4.291 1.00 0.00 O flip ATOM 367 NE2 GLN A 21 -9.727 -7.398 5.804 1.00 0.00 N flip ATOM 0 H GLN A 21 -5.308 -5.032 4.445 1.00 0.00 H new ATOM 0 HA GLN A 21 -5.529 -7.627 3.171 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -7.947 -6.316 2.592 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -7.725 -7.838 3.431 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -7.397 -6.482 5.555 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -7.924 -5.081 4.643 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -8.986 -7.877 6.316 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -10.703 -7.638 5.977 1.00 0.00 H new ATOM 376 N PHE A 22 -5.438 -6.351 0.962 1.00 0.00 N ATOM 377 CA PHE A 22 -5.195 -5.551 -0.239 1.00 0.00 C ATOM 378 C PHE A 22 -6.545 -5.106 -0.815 1.00 0.00 C ATOM 379 O PHE A 22 -6.777 -5.156 -2.025 1.00 0.00 O ATOM 380 CB PHE A 22 -4.438 -6.372 -1.275 1.00 0.00 C ATOM 381 CG PHE A 22 -2.993 -6.606 -0.928 1.00 0.00 C ATOM 382 CD1 PHE A 22 -2.091 -5.556 -0.905 1.00 0.00 C ATOM 383 CD2 PHE A 22 -2.535 -7.877 -0.622 1.00 0.00 C ATOM 384 CE1 PHE A 22 -0.772 -5.767 -0.586 1.00 0.00 C ATOM 385 CE2 PHE A 22 -1.217 -8.091 -0.303 1.00 0.00 C ATOM 386 CZ PHE A 22 -0.339 -7.035 -0.286 1.00 0.00 C ATOM 0 H PHE A 22 -5.417 -7.361 0.820 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.593 -4.679 0.018 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.934 -7.335 -1.394 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.493 -5.864 -2.238 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.429 -4.558 -1.141 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.223 -8.709 -0.635 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.078 -4.939 -0.571 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.872 -9.087 -0.066 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.698 -7.203 -0.035 1.00 0.00 H new ATOM 396 N GLU A 23 -7.450 -4.738 0.091 1.00 0.00 N ATOM 397 CA GLU A 23 -8.803 -4.359 -0.244 1.00 0.00 C ATOM 398 C GLU A 23 -9.343 -3.260 0.597 1.00 0.00 C ATOM 399 O GLU A 23 -9.072 -3.188 1.790 1.00 0.00 O ATOM 400 CB GLU A 23 -9.713 -5.549 0.027 1.00 0.00 C ATOM 401 CG GLU A 23 -10.936 -5.201 0.882 1.00 0.00 C ATOM 402 CD GLU A 23 -11.881 -6.374 1.082 1.00 0.00 C ATOM 403 OE1 GLU A 23 -12.295 -6.984 0.073 1.00 0.00 O ATOM 404 OE2 GLU A 23 -12.212 -6.677 2.247 1.00 0.00 O ATOM 0 H GLU A 23 -7.251 -4.697 1.091 1.00 0.00 H new ATOM 0 HA GLU A 23 -8.777 -4.035 -1.284 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -10.050 -5.963 -0.924 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -9.139 -6.328 0.528 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -10.601 -4.843 1.855 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -11.479 -4.382 0.411 1.00 0.00 H new ATOM 411 N ARG A 24 -10.261 -2.539 -0.021 1.00 0.00 N ATOM 412 CA ARG A 24 -11.035 -1.557 0.659 1.00 0.00 C ATOM 413 C ARG A 24 -12.200 -2.343 1.224 1.00 0.00 C ATOM 414 O ARG A 24 -13.065 -2.835 0.496 1.00 0.00 O ATOM 415 CB ARG A 24 -11.453 -0.456 -0.278 1.00 0.00 C ATOM 416 CG ARG A 24 -12.272 0.572 0.420 1.00 0.00 C ATOM 417 CD ARG A 24 -13.125 1.364 -0.540 1.00 0.00 C ATOM 418 NE ARG A 24 -14.263 1.976 0.133 1.00 0.00 N ATOM 419 CZ ARG A 24 -15.431 1.363 0.353 1.00 0.00 C ATOM 420 NH1 ARG A 24 -15.624 0.109 -0.051 1.00 0.00 N ATOM 421 NH2 ARG A 24 -16.407 2.006 0.985 1.00 0.00 N ATOM 0 H ARG A 24 -10.480 -2.630 -1.013 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.489 -1.039 1.448 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.568 0.013 -0.708 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.024 -0.878 -1.105 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.912 0.087 1.157 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.615 1.250 0.965 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.520 2.139 -1.011 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.481 0.710 -1.336 1.00 0.00 H new ATOM 0 HE ARG A 24 -14.162 2.937 0.459 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.878 -0.392 -0.533 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -16.518 -0.350 0.121 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -16.265 2.965 1.301 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -17.299 1.540 1.154 1.00 0.00 H new ATOM 435 N PRO A 25 -12.161 -2.539 2.536 1.00 0.00 N ATOM 436 CA PRO A 25 -13.131 -3.355 3.266 1.00 0.00 C ATOM 437 C PRO A 25 -14.573 -2.991 3.015 1.00 0.00 C ATOM 438 O PRO A 25 -14.932 -1.835 2.783 1.00 0.00 O ATOM 439 CB PRO A 25 -12.726 -3.207 4.704 1.00 0.00 C ATOM 440 CG PRO A 25 -11.308 -2.768 4.665 1.00 0.00 C ATOM 441 CD PRO A 25 -11.116 -2.001 3.406 1.00 0.00 C ATOM 0 HA PRO A 25 -13.104 -4.391 2.929 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -13.351 -2.475 5.216 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.832 -4.149 5.242 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -11.074 -2.149 5.531 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -10.639 -3.628 4.697 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -11.233 -0.929 3.564 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.122 -2.155 2.986 1.00 0.00 H new ATOM 449 N SER A 26 -15.377 -4.040 3.062 1.00 0.00 N ATOM 450 CA SER A 26 -16.806 -3.988 2.848 1.00 0.00 C ATOM 451 C SER A 26 -17.432 -2.874 3.596 1.00 0.00 C ATOM 452 O SER A 26 -18.346 -2.202 3.112 1.00 0.00 O ATOM 453 CB SER A 26 -17.403 -5.276 3.303 1.00 0.00 C ATOM 454 OG SER A 26 -16.897 -6.377 2.566 1.00 0.00 O ATOM 0 H SER A 26 -15.037 -4.982 3.257 1.00 0.00 H new ATOM 0 HA SER A 26 -16.989 -3.824 1.786 1.00 0.00 H new ATOM 0 HB2 SER A 26 -17.193 -5.420 4.363 1.00 0.00 H new ATOM 0 HB3 SER A 26 -18.487 -5.233 3.195 1.00 0.00 H new ATOM 0 HG SER A 26 -17.308 -7.205 2.891 1.00 0.00 H new ATOM 460 N ASP A 27 -16.887 -2.674 4.758 1.00 0.00 N ATOM 461 CA ASP A 27 -17.304 -1.611 5.624 1.00 0.00 C ATOM 462 C ASP A 27 -18.684 -1.850 6.254 1.00 0.00 C ATOM 463 O ASP A 27 -18.861 -1.477 7.432 1.00 0.00 O ATOM 464 CB ASP A 27 -17.253 -0.357 4.790 1.00 0.00 C ATOM 465 CG ASP A 27 -18.484 0.526 4.899 1.00 0.00 C ATOM 466 OD1 ASP A 27 -18.536 1.359 5.828 1.00 0.00 O ATOM 467 OD2 ASP A 27 -19.395 0.384 4.056 1.00 0.00 O ATOM 468 OXT ASP A 27 -19.573 -2.401 5.569 1.00 0.00 O ATOM 0 H ASP A 27 -16.134 -3.249 5.136 1.00 0.00 H new ATOM 0 HA ASP A 27 -16.642 -1.536 6.487 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -16.379 0.224 5.084 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -17.114 -0.636 3.746 1.00 0.00 H new ATOM 474 N LYS B 1 -17.128 6.303 3.429 1.00 0.00 N ATOM 475 CA LYS B 1 -15.669 6.190 3.715 1.00 0.00 C ATOM 476 C LYS B 1 -15.341 4.894 4.456 1.00 0.00 C ATOM 477 O LYS B 1 -16.240 4.167 4.885 1.00 0.00 O ATOM 478 CB LYS B 1 -15.233 7.405 4.544 1.00 0.00 C ATOM 479 CG LYS B 1 -15.820 7.439 5.948 1.00 0.00 C ATOM 480 CD LYS B 1 -16.584 8.729 6.203 1.00 0.00 C ATOM 481 CE LYS B 1 -16.457 9.181 7.644 1.00 0.00 C ATOM 482 NZ LYS B 1 -17.272 8.346 8.571 1.00 0.00 N ATOM 0 H1 LYS B 1 -17.282 6.298 2.400 1.00 0.00 H new ATOM 0 H2 LYS B 1 -17.629 5.499 3.858 1.00 0.00 H new ATOM 0 H3 LYS B 1 -17.492 7.191 3.829 1.00 0.00 H new ATOM 0 HA LYS B 1 -15.125 6.167 2.771 1.00 0.00 H new ATOM 0 HB2 LYS B 1 -14.145 7.412 4.616 1.00 0.00 H new ATOM 0 HB3 LYS B 1 -15.523 8.314 4.018 1.00 0.00 H new ATOM 0 HG2 LYS B 1 -16.486 6.587 6.085 1.00 0.00 H new ATOM 0 HG3 LYS B 1 -15.019 7.339 6.681 1.00 0.00 H new ATOM 0 HD2 LYS B 1 -16.209 9.511 5.542 1.00 0.00 H new ATOM 0 HD3 LYS B 1 -17.636 8.583 5.959 1.00 0.00 H new ATOM 0 HE2 LYS B 1 -15.410 9.139 7.945 1.00 0.00 H new ATOM 0 HE3 LYS B 1 -16.770 10.222 7.725 1.00 0.00 H new ATOM 0 HZ1 LYS B 1 -17.154 8.692 9.545 1.00 0.00 H new ATOM 0 HZ2 LYS B 1 -18.275 8.406 8.302 1.00 0.00 H new ATOM 0 HZ3 LYS B 1 -16.957 7.356 8.515 1.00 0.00 H new ATOM 498 N LEU B 2 -14.044 4.609 4.596 1.00 0.00 N ATOM 499 CA LEU B 2 -13.577 3.411 5.272 1.00 0.00 C ATOM 500 C LEU B 2 -14.139 3.227 6.670 1.00 0.00 C ATOM 501 O LEU B 2 -14.395 4.187 7.400 1.00 0.00 O ATOM 502 CB LEU B 2 -12.086 3.470 5.428 1.00 0.00 C ATOM 503 CG LEU B 2 -11.267 3.152 4.200 1.00 0.00 C ATOM 504 CD1 LEU B 2 -9.824 3.387 4.528 1.00 0.00 C ATOM 505 CD2 LEU B 2 -11.467 1.718 3.768 1.00 0.00 C ATOM 0 H LEU B 2 -13.295 5.205 4.243 1.00 0.00 H new ATOM 0 HA LEU B 2 -13.914 2.583 4.648 1.00 0.00 H new ATOM 0 HB2 LEU B 2 -11.818 4.471 5.767 1.00 0.00 H new ATOM 0 HB3 LEU B 2 -11.798 2.777 6.219 1.00 0.00 H new ATOM 0 HG LEU B 2 -11.585 3.793 3.378 1.00 0.00 H new ATOM 0 HD11 LEU B 2 -9.211 3.164 3.655 1.00 0.00 H new ATOM 0 HD12 LEU B 2 -9.681 4.429 4.815 1.00 0.00 H new ATOM 0 HD13 LEU B 2 -9.528 2.740 5.354 1.00 0.00 H new ATOM 0 HD21 LEU B 2 -10.865 1.518 2.882 1.00 0.00 H new ATOM 0 HD22 LEU B 2 -11.161 1.050 4.573 1.00 0.00 H new ATOM 0 HD23 LEU B 2 -12.519 1.551 3.537 1.00 0.00 H new ATOM 517 N PRO B 3 -14.250 1.956 7.067 1.00 0.00 N ATOM 518 CA PRO B 3 -14.687 1.548 8.401 1.00 0.00 C ATOM 519 C PRO B 3 -13.657 1.927 9.429 1.00 0.00 C ATOM 520 O PRO B 3 -12.490 2.151 9.104 1.00 0.00 O ATOM 521 CB PRO B 3 -14.787 0.038 8.328 1.00 0.00 C ATOM 522 CG PRO B 3 -14.731 -0.260 6.876 1.00 0.00 C ATOM 523 CD PRO B 3 -13.893 0.803 6.252 1.00 0.00 C ATOM 0 HA PRO B 3 -15.626 2.024 8.684 1.00 0.00 H new ATOM 0 HB2 PRO B 3 -13.969 -0.442 8.865 1.00 0.00 H new ATOM 0 HB3 PRO B 3 -15.715 -0.322 8.773 1.00 0.00 H new ATOM 0 HG2 PRO B 3 -14.300 -1.246 6.700 1.00 0.00 H new ATOM 0 HG3 PRO B 3 -15.732 -0.267 6.444 1.00 0.00 H new ATOM 0 HD2 PRO B 3 -12.829 0.574 6.307 1.00 0.00 H new ATOM 0 HD3 PRO B 3 -14.133 0.952 5.199 1.00 0.00 H new ATOM 531 N PRO B 4 -14.068 2.012 10.680 1.00 0.00 N ATOM 532 CA PRO B 4 -13.198 2.366 11.774 1.00 0.00 C ATOM 533 C PRO B 4 -11.914 1.603 11.805 1.00 0.00 C ATOM 534 O PRO B 4 -11.851 0.408 11.506 1.00 0.00 O ATOM 535 CB PRO B 4 -14.055 2.085 12.948 1.00 0.00 C ATOM 536 CG PRO B 4 -15.370 2.457 12.450 1.00 0.00 C ATOM 537 CD PRO B 4 -15.426 1.785 11.166 1.00 0.00 C ATOM 0 HA PRO B 4 -12.847 3.396 11.714 1.00 0.00 H new ATOM 0 HB2 PRO B 4 -14.011 1.037 13.245 1.00 0.00 H new ATOM 0 HB3 PRO B 4 -13.765 2.675 13.817 1.00 0.00 H new ATOM 0 HG2 PRO B 4 -16.165 2.123 13.117 1.00 0.00 H new ATOM 0 HG3 PRO B 4 -15.473 3.537 12.347 1.00 0.00 H new ATOM 0 HD2 PRO B 4 -15.658 0.725 11.264 1.00 0.00 H new ATOM 0 HD3 PRO B 4 -16.179 2.216 10.506 1.00 0.00 H new ATOM 545 N GLY B 5 -10.888 2.338 12.161 1.00 0.00 N ATOM 546 CA GLY B 5 -9.569 1.793 12.233 1.00 0.00 C ATOM 547 C GLY B 5 -8.924 1.535 10.870 1.00 0.00 C ATOM 548 O GLY B 5 -7.702 1.420 10.790 1.00 0.00 O ATOM 0 H GLY B 5 -10.951 3.326 12.407 1.00 0.00 H new ATOM 0 HA2 GLY B 5 -8.936 2.476 12.799 1.00 0.00 H new ATOM 0 HA3 GLY B 5 -9.604 0.856 12.789 1.00 0.00 H new ATOM 552 N TRP B 6 -9.727 1.437 9.792 1.00 0.00 N ATOM 553 CA TRP B 6 -9.187 1.175 8.462 1.00 0.00 C ATOM 554 C TRP B 6 -8.555 2.411 7.856 1.00 0.00 C ATOM 555 O TRP B 6 -9.066 3.523 7.996 1.00 0.00 O ATOM 556 CB TRP B 6 -10.278 0.721 7.498 1.00 0.00 C ATOM 557 CG TRP B 6 -10.586 -0.724 7.463 1.00 0.00 C ATOM 558 CD1 TRP B 6 -11.800 -1.234 7.628 1.00 0.00 C ATOM 559 CD2 TRP B 6 -9.733 -1.814 7.192 1.00 0.00 C ATOM 560 NE1 TRP B 6 -11.781 -2.589 7.557 1.00 0.00 N ATOM 561 CE2 TRP B 6 -10.511 -2.982 7.280 1.00 0.00 C ATOM 562 CE3 TRP B 6 -8.399 -1.930 6.906 1.00 0.00 C ATOM 563 CZ2 TRP B 6 -9.969 -4.244 7.079 1.00 0.00 C ATOM 564 CZ3 TRP B 6 -7.866 -3.171 6.706 1.00 0.00 C ATOM 565 CH2 TRP B 6 -8.631 -4.303 6.792 1.00 0.00 C ATOM 0 H TRP B 6 -10.742 1.536 9.825 1.00 0.00 H new ATOM 0 HA TRP B 6 -8.439 0.394 8.597 1.00 0.00 H new ATOM 0 HB2 TRP B 6 -11.194 1.256 7.747 1.00 0.00 H new ATOM 0 HB3 TRP B 6 -9.992 1.030 6.493 1.00 0.00 H new ATOM 0 HD1 TRP B 6 -12.690 -0.646 7.797 1.00 0.00 H new ATOM 0 HE1 TRP B 6 -12.582 -3.206 7.689 1.00 0.00 H new ATOM 0 HE3 TRP B 6 -7.776 -1.050 6.839 1.00 0.00 H new ATOM 0 HZ2 TRP B 6 -10.573 -5.137 7.146 1.00 0.00 H new ATOM 0 HZ3 TRP B 6 -6.815 -3.262 6.474 1.00 0.00 H new ATOM 0 HH2 TRP B 6 -8.169 -5.265 6.630 1.00 0.00 H new ATOM 576 N GLU B 7 -7.478 2.186 7.129 1.00 0.00 N ATOM 577 CA GLU B 7 -6.783 3.245 6.422 1.00 0.00 C ATOM 578 C GLU B 7 -6.100 2.653 5.203 1.00 0.00 C ATOM 579 O GLU B 7 -5.341 1.687 5.315 1.00 0.00 O ATOM 580 CB GLU B 7 -5.756 3.952 7.319 1.00 0.00 C ATOM 581 CG GLU B 7 -6.366 4.784 8.440 1.00 0.00 C ATOM 582 CD GLU B 7 -6.972 6.084 7.942 1.00 0.00 C ATOM 583 OE1 GLU B 7 -6.203 6.974 7.519 1.00 0.00 O ATOM 584 OE2 GLU B 7 -8.213 6.215 7.977 1.00 0.00 O ATOM 0 H GLU B 7 -7.059 1.263 7.011 1.00 0.00 H new ATOM 0 HA GLU B 7 -7.511 3.996 6.117 1.00 0.00 H new ATOM 0 HB2 GLU B 7 -5.097 3.202 7.757 1.00 0.00 H new ATOM 0 HB3 GLU B 7 -5.135 4.599 6.699 1.00 0.00 H new ATOM 0 HG2 GLU B 7 -7.135 4.199 8.944 1.00 0.00 H new ATOM 0 HG3 GLU B 7 -5.598 5.006 9.181 1.00 0.00 H new ATOM 591 N LYS B 8 -6.378 3.223 4.037 1.00 0.00 N ATOM 592 CA LYS B 8 -5.792 2.730 2.806 1.00 0.00 C ATOM 593 C LYS B 8 -4.334 3.177 2.725 1.00 0.00 C ATOM 594 O LYS B 8 -4.043 4.375 2.702 1.00 0.00 O ATOM 595 CB LYS B 8 -6.572 3.253 1.572 1.00 0.00 C ATOM 596 CG LYS B 8 -6.191 2.548 0.273 1.00 0.00 C ATOM 597 CD LYS B 8 -6.816 3.226 -0.936 1.00 0.00 C ATOM 598 CE LYS B 8 -6.946 2.267 -2.111 1.00 0.00 C ATOM 599 NZ LYS B 8 -8.351 2.166 -2.595 1.00 0.00 N ATOM 0 H LYS B 8 -7.002 4.022 3.922 1.00 0.00 H new ATOM 0 HA LYS B 8 -5.845 1.641 2.806 1.00 0.00 H new ATOM 0 HB2 LYS B 8 -7.641 3.126 1.746 1.00 0.00 H new ATOM 0 HB3 LYS B 8 -6.391 4.322 1.463 1.00 0.00 H new ATOM 0 HG2 LYS B 8 -5.106 2.541 0.167 1.00 0.00 H new ATOM 0 HG3 LYS B 8 -6.514 1.508 0.315 1.00 0.00 H new ATOM 0 HD2 LYS B 8 -7.800 3.611 -0.669 1.00 0.00 H new ATOM 0 HD3 LYS B 8 -6.207 4.081 -1.229 1.00 0.00 H new ATOM 0 HE2 LYS B 8 -6.305 2.603 -2.926 1.00 0.00 H new ATOM 0 HE3 LYS B 8 -6.593 1.280 -1.814 1.00 0.00 H new ATOM 0 HZ1 LYS B 8 -8.468 1.289 -3.141 1.00 0.00 H new ATOM 0 HZ2 LYS B 8 -8.999 2.156 -1.781 1.00 0.00 H new ATOM 0 HZ3 LYS B 8 -8.569 2.983 -3.201 1.00 0.00 H new ATOM 613 N ARG B 9 -3.425 2.210 2.697 1.00 0.00 N ATOM 614 CA ARG B 9 -1.993 2.502 2.634 1.00 0.00 C ATOM 615 C ARG B 9 -1.373 1.929 1.366 1.00 0.00 C ATOM 616 O ARG B 9 -1.199 0.715 1.247 1.00 0.00 O ATOM 617 CB ARG B 9 -1.279 1.932 3.864 1.00 0.00 C ATOM 618 CG ARG B 9 -1.892 2.366 5.187 1.00 0.00 C ATOM 619 CD ARG B 9 -1.137 1.781 6.371 1.00 0.00 C ATOM 620 NE ARG B 9 0.256 2.083 6.340 1.00 0.00 N ATOM 621 CZ ARG B 9 0.786 3.162 6.874 1.00 0.00 C ATOM 622 NH1 ARG B 9 0.041 4.177 7.305 1.00 0.00 N ATOM 623 NH2 ARG B 9 2.076 3.197 6.963 1.00 0.00 N ATOM 0 H ARG B 9 -3.651 1.216 2.717 1.00 0.00 H new ATOM 0 HA ARG B 9 -1.872 3.585 2.619 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -1.292 0.844 3.808 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -0.234 2.240 3.841 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -1.886 3.454 5.252 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -2.934 2.050 5.227 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -1.567 2.165 7.296 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -1.270 0.699 6.382 1.00 0.00 H new ATOM 0 HE ARG B 9 0.879 1.422 5.876 1.00 0.00 H new ATOM 0 HH11 ARG B 9 -0.975 4.133 7.226 1.00 0.00 H new ATOM 0 HH12 ARG B 9 0.486 4.999 7.714 1.00 0.00 H new ATOM 0 HH21 ARG B 9 2.632 2.411 6.627 1.00 0.00 H new ATOM 0 HH22 ARG B 9 2.537 4.011 7.369 1.00 0.00 H new ATOM 637 N CYS B 10 -1.036 2.808 0.419 1.00 0.00 N ATOM 638 CA CYS B 10 -0.431 2.372 -0.839 1.00 0.00 C ATOM 639 C CYS B 10 1.049 2.723 -0.892 1.00 0.00 C ATOM 640 O CYS B 10 1.423 3.897 -0.923 1.00 0.00 O ATOM 641 CB CYS B 10 -1.171 2.962 -2.048 1.00 0.00 C ATOM 642 SG CYS B 10 -2.944 3.277 -1.756 1.00 0.00 S ATOM 0 H CYS B 10 -1.171 3.816 0.499 1.00 0.00 H new ATOM 0 HA CYS B 10 -0.522 1.287 -0.884 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -0.689 3.897 -2.334 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -1.068 2.279 -2.892 1.00 0.00 H new ATOM 0 HG CYS B 10 -3.513 2.189 -1.328 1.00 0.00 H new ATOM 647 N PHE B 11 1.885 1.684 -0.911 1.00 0.00 N ATOM 648 CA PHE B 11 3.330 1.853 -0.974 1.00 0.00 C ATOM 649 C PHE B 11 3.895 1.207 -2.238 1.00 0.00 C ATOM 650 O PHE B 11 3.479 0.113 -2.624 1.00 0.00 O ATOM 651 CB PHE B 11 4.016 1.231 0.257 1.00 0.00 C ATOM 652 CG PHE B 11 3.950 -0.276 0.299 1.00 0.00 C ATOM 653 CD1 PHE B 11 4.809 -1.049 -0.488 1.00 0.00 C ATOM 654 CD2 PHE B 11 3.033 -0.925 1.124 1.00 0.00 C ATOM 655 CE1 PHE B 11 4.751 -2.436 -0.451 1.00 0.00 C ATOM 656 CE2 PHE B 11 2.974 -2.313 1.164 1.00 0.00 C ATOM 657 CZ PHE B 11 3.833 -3.068 0.376 1.00 0.00 C ATOM 0 H PHE B 11 1.579 0.711 -0.883 1.00 0.00 H new ATOM 0 HA PHE B 11 3.531 2.924 -0.991 1.00 0.00 H new ATOM 0 HB2 PHE B 11 5.061 1.539 0.272 1.00 0.00 H new ATOM 0 HB3 PHE B 11 3.553 1.630 1.159 1.00 0.00 H new ATOM 0 HD1 PHE B 11 5.526 -0.562 -1.132 1.00 0.00 H new ATOM 0 HD2 PHE B 11 2.362 -0.343 1.738 1.00 0.00 H new ATOM 0 HE1 PHE B 11 5.419 -3.022 -1.065 1.00 0.00 H new ATOM 0 HE2 PHE B 11 2.260 -2.805 1.808 1.00 0.00 H new ATOM 0 HZ PHE B 11 3.787 -4.147 0.407 1.00 0.00 H new ATOM 667 N TYR B 12 4.872 1.862 -2.855 1.00 0.00 N ATOM 668 CA TYR B 12 5.522 1.319 -4.033 1.00 0.00 C ATOM 669 C TYR B 12 6.604 0.354 -3.589 1.00 0.00 C ATOM 670 O TYR B 12 7.340 0.652 -2.648 1.00 0.00 O ATOM 671 CB TYR B 12 6.143 2.426 -4.883 1.00 0.00 C ATOM 672 CG TYR B 12 5.201 2.874 -5.970 1.00 0.00 C ATOM 673 CD1 TYR B 12 5.167 2.221 -7.185 1.00 0.00 C ATOM 674 CD2 TYR B 12 4.345 3.957 -5.790 1.00 0.00 C ATOM 675 CE1 TYR B 12 4.335 2.620 -8.194 1.00 0.00 C ATOM 676 CE2 TYR B 12 3.492 4.373 -6.785 1.00 0.00 C ATOM 677 CZ TYR B 12 3.485 3.703 -8.002 1.00 0.00 C ATOM 678 OH TYR B 12 2.642 4.110 -9.012 1.00 0.00 O ATOM 0 H TYR B 12 5.229 2.770 -2.556 1.00 0.00 H new ATOM 0 HA TYR B 12 4.777 0.806 -4.641 1.00 0.00 H new ATOM 0 HB2 TYR B 12 6.399 3.274 -4.248 1.00 0.00 H new ATOM 0 HB3 TYR B 12 7.072 2.068 -5.328 1.00 0.00 H new ATOM 0 HD1 TYR B 12 5.815 1.372 -7.343 1.00 0.00 H new ATOM 0 HD2 TYR B 12 4.351 4.483 -4.847 1.00 0.00 H new ATOM 0 HE1 TYR B 12 4.338 2.095 -9.138 1.00 0.00 H new ATOM 0 HE2 TYR B 12 2.833 5.213 -6.622 1.00 0.00 H new ATOM 0 HH TYR B 12 2.117 4.880 -8.709 1.00 0.00 H new ATOM 688 N PHE B 13 6.722 -0.786 -4.255 1.00 0.00 N ATOM 689 CA PHE B 13 7.763 -1.740 -3.893 1.00 0.00 C ATOM 690 C PHE B 13 8.741 -1.867 -5.018 1.00 0.00 C ATOM 691 O PHE B 13 8.378 -2.224 -6.139 1.00 0.00 O ATOM 692 CB PHE B 13 7.205 -3.110 -3.544 1.00 0.00 C ATOM 693 CG PHE B 13 8.184 -3.932 -2.755 1.00 0.00 C ATOM 694 CD1 PHE B 13 8.382 -3.655 -1.414 1.00 0.00 C ATOM 695 CD2 PHE B 13 8.904 -4.981 -3.340 1.00 0.00 C ATOM 696 CE1 PHE B 13 9.262 -4.400 -0.656 1.00 0.00 C ATOM 697 CE2 PHE B 13 9.792 -5.733 -2.595 1.00 0.00 C ATOM 698 CZ PHE B 13 9.970 -5.449 -1.243 1.00 0.00 C ATOM 0 H PHE B 13 6.125 -1.070 -5.032 1.00 0.00 H new ATOM 0 HA PHE B 13 8.258 -1.356 -3.001 1.00 0.00 H new ATOM 0 HB2 PHE B 13 6.286 -2.992 -2.970 1.00 0.00 H new ATOM 0 HB3 PHE B 13 6.943 -3.639 -4.460 1.00 0.00 H new ATOM 0 HD1 PHE B 13 7.839 -2.843 -0.953 1.00 0.00 H new ATOM 0 HD2 PHE B 13 8.763 -5.205 -4.387 1.00 0.00 H new ATOM 0 HE1 PHE B 13 9.402 -4.171 0.390 1.00 0.00 H new ATOM 0 HE2 PHE B 13 10.345 -6.537 -3.058 1.00 0.00 H new ATOM 0 HZ PHE B 13 10.654 -6.039 -0.651 1.00 0.00 H new ATOM 708 N ASN B 14 9.987 -1.573 -4.711 1.00 0.00 N ATOM 709 CA ASN B 14 11.023 -1.646 -5.696 1.00 0.00 C ATOM 710 C ASN B 14 11.693 -2.987 -5.562 1.00 0.00 C ATOM 711 O ASN B 14 12.780 -3.066 -5.022 1.00 0.00 O ATOM 712 CB ASN B 14 12.046 -0.517 -5.502 1.00 0.00 C ATOM 713 CG ASN B 14 12.891 -0.220 -6.731 1.00 0.00 C ATOM 714 OD1 ASN B 14 14.043 0.194 -6.615 1.00 0.00 O ATOM 715 ND2 ASN B 14 12.327 -0.413 -7.909 1.00 0.00 N ATOM 0 H ASN B 14 10.298 -1.282 -3.784 1.00 0.00 H new ATOM 0 HA ASN B 14 10.596 -1.530 -6.692 1.00 0.00 H new ATOM 0 HB2 ASN B 14 11.517 0.391 -5.211 1.00 0.00 H new ATOM 0 HB3 ASN B 14 12.707 -0.779 -4.676 1.00 0.00 H new ATOM 0 HD21 ASN B 14 12.850 -0.217 -8.763 1.00 0.00 H new ATOM 0 HD22 ASN B 14 11.369 -0.758 -7.965 1.00 0.00 H new ATOM 722 N ARG B 15 11.012 -4.042 -5.999 1.00 0.00 N ATOM 723 CA ARG B 15 11.533 -5.404 -5.867 1.00 0.00 C ATOM 724 C ARG B 15 13.026 -5.510 -6.216 1.00 0.00 C ATOM 725 O ARG B 15 13.692 -6.433 -5.739 1.00 0.00 O ATOM 726 CB ARG B 15 10.669 -6.423 -6.630 1.00 0.00 C ATOM 727 CG ARG B 15 11.452 -7.449 -7.441 1.00 0.00 C ATOM 728 CD ARG B 15 10.819 -8.832 -7.354 1.00 0.00 C ATOM 729 NE ARG B 15 11.054 -9.460 -6.052 1.00 0.00 N ATOM 730 CZ ARG B 15 12.216 -10.006 -5.680 1.00 0.00 C ATOM 731 NH1 ARG B 15 13.257 -10.018 -6.510 1.00 0.00 N ATOM 732 NH2 ARG B 15 12.337 -10.544 -4.471 1.00 0.00 N ATOM 0 H ARG B 15 10.098 -3.983 -6.448 1.00 0.00 H new ATOM 0 HA ARG B 15 11.463 -5.662 -4.810 1.00 0.00 H new ATOM 0 HB2 ARG B 15 10.039 -6.951 -5.914 1.00 0.00 H new ATOM 0 HB3 ARG B 15 10.003 -5.882 -7.302 1.00 0.00 H new ATOM 0 HG2 ARG B 15 11.496 -7.133 -8.483 1.00 0.00 H new ATOM 0 HG3 ARG B 15 12.479 -7.494 -7.078 1.00 0.00 H new ATOM 0 HD2 ARG B 15 9.746 -8.752 -7.530 1.00 0.00 H new ATOM 0 HD3 ARG B 15 11.225 -9.467 -8.142 1.00 0.00 H new ATOM 0 HE ARG B 15 10.281 -9.482 -5.386 1.00 0.00 H new ATOM 0 HH11 ARG B 15 13.172 -9.608 -7.440 1.00 0.00 H new ATOM 0 HH12 ARG B 15 14.139 -10.437 -6.216 1.00 0.00 H new ATOM 0 HH21 ARG B 15 11.544 -10.540 -3.829 1.00 0.00 H new ATOM 0 HH22 ARG B 15 13.223 -10.961 -4.185 1.00 0.00 H new ATOM 746 N ILE B 16 13.591 -4.541 -6.961 1.00 0.00 N ATOM 747 CA ILE B 16 14.982 -4.546 -7.232 1.00 0.00 C ATOM 748 C ILE B 16 15.719 -4.344 -5.932 1.00 0.00 C ATOM 749 O ILE B 16 16.605 -5.108 -5.546 1.00 0.00 O ATOM 750 CB ILE B 16 15.319 -3.413 -8.148 1.00 0.00 C ATOM 751 CG1 ILE B 16 14.872 -3.722 -9.571 1.00 0.00 C ATOM 752 CG2 ILE B 16 16.792 -3.201 -8.043 1.00 0.00 C ATOM 753 CD1 ILE B 16 14.288 -5.104 -9.817 1.00 0.00 C ATOM 0 H ILE B 16 13.079 -3.760 -7.371 1.00 0.00 H new ATOM 0 HA ILE B 16 15.264 -5.491 -7.697 1.00 0.00 H new ATOM 0 HB ILE B 16 14.796 -2.499 -7.867 1.00 0.00 H new ATOM 0 HG12 ILE B 16 14.128 -2.981 -9.863 1.00 0.00 H new ATOM 0 HG13 ILE B 16 15.728 -3.591 -10.233 1.00 0.00 H new ATOM 0 HG21 ILE B 16 17.089 -2.380 -8.696 1.00 0.00 H new ATOM 0 HG22 ILE B 16 17.052 -2.957 -7.013 1.00 0.00 H new ATOM 0 HG23 ILE B 16 17.313 -4.110 -8.343 1.00 0.00 H new ATOM 0 HD11 ILE B 16 14.009 -5.200 -10.866 1.00 0.00 H new ATOM 0 HD12 ILE B 16 15.031 -5.862 -9.569 1.00 0.00 H new ATOM 0 HD13 ILE B 16 13.405 -5.242 -9.193 1.00 0.00 H new ATOM 765 N THR B 17 15.278 -3.297 -5.264 1.00 0.00 N ATOM 766 CA THR B 17 15.777 -2.901 -3.984 1.00 0.00 C ATOM 767 C THR B 17 14.905 -3.472 -2.898 1.00 0.00 C ATOM 768 O THR B 17 15.044 -3.115 -1.727 1.00 0.00 O ATOM 769 CB THR B 17 15.819 -1.391 -3.953 1.00 0.00 C ATOM 770 OG1 THR B 17 14.523 -0.837 -3.796 1.00 0.00 O ATOM 771 CG2 THR B 17 16.423 -0.892 -5.235 1.00 0.00 C ATOM 0 H THR B 17 14.540 -2.687 -5.617 1.00 0.00 H new ATOM 0 HA THR B 17 16.783 -3.284 -3.813 1.00 0.00 H new ATOM 0 HB THR B 17 16.422 -1.082 -3.100 1.00 0.00 H new ATOM 0 HG1 THR B 17 14.481 0.031 -4.249 1.00 0.00 H new ATOM 0 HG21 THR B 17 16.457 0.197 -5.221 1.00 0.00 H new ATOM 0 HG22 THR B 17 17.434 -1.286 -5.338 1.00 0.00 H new ATOM 0 HG23 THR B 17 15.816 -1.225 -6.077 1.00 0.00 H new ATOM 779 N GLY B 18 13.965 -4.327 -3.343 1.00 0.00 N ATOM 780 CA GLY B 18 12.960 -4.916 -2.482 1.00 0.00 C ATOM 781 C GLY B 18 12.609 -3.988 -1.346 1.00 0.00 C ATOM 782 O GLY B 18 12.320 -4.421 -0.229 1.00 0.00 O ATOM 0 H GLY B 18 13.894 -4.621 -4.317 1.00 0.00 H new ATOM 0 HA2 GLY B 18 12.065 -5.140 -3.063 1.00 0.00 H new ATOM 0 HA3 GLY B 18 13.327 -5.862 -2.083 1.00 0.00 H new ATOM 786 N LYS B 19 12.670 -2.689 -1.648 1.00 0.00 N ATOM 787 CA LYS B 19 12.389 -1.662 -0.683 1.00 0.00 C ATOM 788 C LYS B 19 11.057 -1.003 -0.988 1.00 0.00 C ATOM 789 O LYS B 19 10.495 -1.185 -2.069 1.00 0.00 O ATOM 790 CB LYS B 19 13.541 -0.668 -0.629 1.00 0.00 C ATOM 791 CG LYS B 19 13.308 0.558 -1.461 1.00 0.00 C ATOM 792 CD LYS B 19 13.907 1.802 -0.823 1.00 0.00 C ATOM 793 CE LYS B 19 13.016 2.348 0.283 1.00 0.00 C ATOM 794 NZ LYS B 19 13.787 3.148 1.276 1.00 0.00 N ATOM 0 H LYS B 19 12.917 -2.335 -2.572 1.00 0.00 H new ATOM 0 HA LYS B 19 12.301 -2.104 0.310 1.00 0.00 H new ATOM 0 HB2 LYS B 19 13.706 -0.370 0.406 1.00 0.00 H new ATOM 0 HB3 LYS B 19 14.452 -1.160 -0.968 1.00 0.00 H new ATOM 0 HG2 LYS B 19 13.742 0.413 -2.450 1.00 0.00 H new ATOM 0 HG3 LYS B 19 12.237 0.703 -1.601 1.00 0.00 H new ATOM 0 HD2 LYS B 19 14.890 1.565 -0.416 1.00 0.00 H new ATOM 0 HD3 LYS B 19 14.053 2.568 -1.585 1.00 0.00 H new ATOM 0 HE2 LYS B 19 12.234 2.969 -0.154 1.00 0.00 H new ATOM 0 HE3 LYS B 19 12.520 1.521 0.790 1.00 0.00 H new ATOM 0 HZ1 LYS B 19 13.143 3.501 2.012 1.00 0.00 H new ATOM 0 HZ2 LYS B 19 14.517 2.549 1.713 1.00 0.00 H new ATOM 0 HZ3 LYS B 19 14.240 3.952 0.797 1.00 0.00 H new ATOM 808 N ARG B 20 10.525 -0.293 -0.009 1.00 0.00 N ATOM 809 CA ARG B 20 9.217 0.326 -0.164 1.00 0.00 C ATOM 810 C ARG B 20 9.188 1.836 0.017 1.00 0.00 C ATOM 811 O ARG B 20 9.930 2.416 0.812 1.00 0.00 O ATOM 812 CB ARG B 20 8.236 -0.327 0.807 1.00 0.00 C ATOM 813 CG ARG B 20 8.392 0.136 2.250 1.00 0.00 C ATOM 814 CD ARG B 20 8.454 -1.042 3.210 1.00 0.00 C ATOM 815 NE ARG B 20 9.696 -1.805 3.068 1.00 0.00 N ATOM 816 CZ ARG B 20 9.904 -3.007 3.613 1.00 0.00 C ATOM 817 NH1 ARG B 20 8.959 -3.590 4.347 1.00 0.00 N ATOM 818 NH2 ARG B 20 11.063 -3.627 3.423 1.00 0.00 N ATOM 0 H ARG B 20 10.971 -0.131 0.894 1.00 0.00 H new ATOM 0 HA ARG B 20 8.931 0.158 -1.202 1.00 0.00 H new ATOM 0 HB2 ARG B 20 7.219 -0.116 0.477 1.00 0.00 H new ATOM 0 HB3 ARG B 20 8.367 -1.408 0.767 1.00 0.00 H new ATOM 0 HG2 ARG B 20 9.299 0.733 2.346 1.00 0.00 H new ATOM 0 HG3 ARG B 20 7.556 0.782 2.518 1.00 0.00 H new ATOM 0 HD2 ARG B 20 8.367 -0.679 4.234 1.00 0.00 H new ATOM 0 HD3 ARG B 20 7.603 -1.699 3.032 1.00 0.00 H new ATOM 0 HE ARG B 20 10.450 -1.393 2.518 1.00 0.00 H new ATOM 0 HH11 ARG B 20 8.067 -3.119 4.497 1.00 0.00 H new ATOM 0 HH12 ARG B 20 9.127 -4.508 4.759 1.00 0.00 H new ATOM 0 HH21 ARG B 20 11.792 -3.185 2.862 1.00 0.00 H new ATOM 0 HH22 ARG B 20 11.224 -4.545 3.838 1.00 0.00 H new ATOM 832 N GLN B 21 8.275 2.443 -0.740 1.00 0.00 N ATOM 833 CA GLN B 21 8.036 3.871 -0.728 1.00 0.00 C ATOM 834 C GLN B 21 6.535 4.128 -0.610 1.00 0.00 C ATOM 835 O GLN B 21 5.737 3.238 -0.872 1.00 0.00 O ATOM 836 CB GLN B 21 8.463 4.462 -2.047 1.00 0.00 C ATOM 837 CG GLN B 21 9.757 3.952 -2.592 1.00 0.00 C ATOM 838 CD GLN B 21 10.761 5.036 -2.869 1.00 0.00 C ATOM 839 OE1 GLN B 21 11.793 5.128 -2.205 1.00 0.00 O ATOM 840 NE2 GLN B 21 10.466 5.865 -3.851 1.00 0.00 N ATOM 0 H GLN B 21 7.672 1.938 -1.390 1.00 0.00 H new ATOM 0 HA GLN B 21 8.587 4.310 0.104 1.00 0.00 H new ATOM 0 HB2 GLN B 21 7.680 4.272 -2.781 1.00 0.00 H new ATOM 0 HB3 GLN B 21 8.538 5.543 -1.933 1.00 0.00 H new ATOM 0 HG2 GLN B 21 10.186 3.243 -1.884 1.00 0.00 H new ATOM 0 HG3 GLN B 21 9.563 3.404 -3.514 1.00 0.00 H new ATOM 0 HE21 GLN B 21 9.598 5.748 -4.373 1.00 0.00 H new ATOM 0 HE22 GLN B 21 11.106 6.623 -4.088 1.00 0.00 H new ATOM 849 N PHE B 22 6.152 5.358 -0.314 1.00 0.00 N ATOM 850 CA PHE B 22 4.737 5.731 -0.285 1.00 0.00 C ATOM 851 C PHE B 22 4.487 6.664 -1.480 1.00 0.00 C ATOM 852 O PHE B 22 3.699 7.610 -1.418 1.00 0.00 O ATOM 853 CB PHE B 22 4.412 6.438 1.020 1.00 0.00 C ATOM 854 CG PHE B 22 4.344 5.505 2.191 1.00 0.00 C ATOM 855 CD1 PHE B 22 3.279 4.622 2.332 1.00 0.00 C ATOM 856 CD2 PHE B 22 5.346 5.503 3.155 1.00 0.00 C ATOM 857 CE1 PHE B 22 3.214 3.759 3.409 1.00 0.00 C ATOM 858 CE2 PHE B 22 5.287 4.642 4.233 1.00 0.00 C ATOM 859 CZ PHE B 22 4.219 3.772 4.358 1.00 0.00 C ATOM 0 H PHE B 22 6.794 6.118 -0.090 1.00 0.00 H new ATOM 0 HA PHE B 22 4.100 4.849 -0.351 1.00 0.00 H new ATOM 0 HB2 PHE B 22 5.168 7.199 1.212 1.00 0.00 H new ATOM 0 HB3 PHE B 22 3.458 6.955 0.919 1.00 0.00 H new ATOM 0 HD1 PHE B 22 2.493 4.611 1.591 1.00 0.00 H new ATOM 0 HD2 PHE B 22 6.180 6.183 3.060 1.00 0.00 H new ATOM 0 HE1 PHE B 22 2.382 3.078 3.509 1.00 0.00 H new ATOM 0 HE2 PHE B 22 6.071 4.648 4.975 1.00 0.00 H new ATOM 0 HZ PHE B 22 4.170 3.099 5.201 1.00 0.00 H new ATOM 869 N GLU B 23 5.266 6.405 -2.530 1.00 0.00 N ATOM 870 CA GLU B 23 5.306 7.191 -3.752 1.00 0.00 C ATOM 871 C GLU B 23 5.653 6.378 -4.950 1.00 0.00 C ATOM 872 O GLU B 23 6.278 5.336 -4.830 1.00 0.00 O ATOM 873 CB GLU B 23 6.456 8.183 -3.600 1.00 0.00 C ATOM 874 CG GLU B 23 7.521 8.081 -4.704 1.00 0.00 C ATOM 875 CD GLU B 23 8.786 8.857 -4.389 1.00 0.00 C ATOM 876 OE1 GLU B 23 9.369 8.635 -3.307 1.00 0.00 O ATOM 877 OE2 GLU B 23 9.197 9.685 -5.230 1.00 0.00 O ATOM 0 H GLU B 23 5.908 5.612 -2.549 1.00 0.00 H new ATOM 0 HA GLU B 23 4.322 7.639 -3.891 1.00 0.00 H new ATOM 0 HB2 GLU B 23 6.051 9.195 -3.593 1.00 0.00 H new ATOM 0 HB3 GLU B 23 6.934 8.024 -2.633 1.00 0.00 H new ATOM 0 HG2 GLU B 23 7.775 7.032 -4.859 1.00 0.00 H new ATOM 0 HG3 GLU B 23 7.101 8.449 -5.640 1.00 0.00 H new ATOM 884 N ARG B 24 5.377 6.979 -6.102 1.00 0.00 N ATOM 885 CA ARG B 24 5.797 6.442 -7.356 1.00 0.00 C ATOM 886 C ARG B 24 7.121 7.149 -7.646 1.00 0.00 C ATOM 887 O ARG B 24 7.168 8.327 -8.006 1.00 0.00 O ATOM 888 CB ARG B 24 4.756 6.656 -8.425 1.00 0.00 C ATOM 889 CG ARG B 24 5.204 6.157 -9.761 1.00 0.00 C ATOM 890 CD ARG B 24 4.353 6.736 -10.867 1.00 0.00 C ATOM 891 NE ARG B 24 5.043 6.739 -12.147 1.00 0.00 N ATOM 892 CZ ARG B 24 5.947 7.655 -12.514 1.00 0.00 C ATOM 893 NH1 ARG B 24 6.285 8.642 -11.686 1.00 0.00 N ATOM 894 NH2 ARG B 24 6.521 7.582 -13.711 1.00 0.00 N ATOM 0 H ARG B 24 4.855 7.852 -6.175 1.00 0.00 H new ATOM 0 HA ARG B 24 5.928 5.360 -7.334 1.00 0.00 H new ATOM 0 HB2 ARG B 24 3.835 6.147 -8.140 1.00 0.00 H new ATOM 0 HB3 ARG B 24 4.524 7.719 -8.496 1.00 0.00 H new ATOM 0 HG2 ARG B 24 6.248 6.425 -9.922 1.00 0.00 H new ATOM 0 HG3 ARG B 24 5.147 5.069 -9.785 1.00 0.00 H new ATOM 0 HD2 ARG B 24 3.432 6.160 -10.954 1.00 0.00 H new ATOM 0 HD3 ARG B 24 4.068 7.756 -10.608 1.00 0.00 H new ATOM 0 HE ARG B 24 4.824 5.994 -12.808 1.00 0.00 H new ATOM 0 HH11 ARG B 24 5.854 8.704 -10.764 1.00 0.00 H new ATOM 0 HH12 ARG B 24 6.975 9.336 -11.974 1.00 0.00 H new ATOM 0 HH21 ARG B 24 6.272 6.827 -14.351 1.00 0.00 H new ATOM 0 HH22 ARG B 24 7.210 8.281 -13.990 1.00 0.00 H new ATOM 908 N PRO B 25 8.203 6.416 -7.377 1.00 0.00 N ATOM 909 CA PRO B 25 9.593 6.875 -7.466 1.00 0.00 C ATOM 910 C PRO B 25 9.898 7.784 -8.636 1.00 0.00 C ATOM 911 O PRO B 25 9.254 7.739 -9.687 1.00 0.00 O ATOM 912 CB PRO B 25 10.390 5.605 -7.500 1.00 0.00 C ATOM 913 CG PRO B 25 9.514 4.571 -6.878 1.00 0.00 C ATOM 914 CD PRO B 25 8.111 5.053 -6.898 1.00 0.00 C ATOM 0 HA PRO B 25 9.840 7.517 -6.621 1.00 0.00 H new ATOM 0 HB2 PRO B 25 10.653 5.334 -8.522 1.00 0.00 H new ATOM 0 HB3 PRO B 25 11.324 5.712 -6.948 1.00 0.00 H new ATOM 0 HG2 PRO B 25 9.597 3.630 -7.422 1.00 0.00 H new ATOM 0 HG3 PRO B 25 9.831 4.376 -5.853 1.00 0.00 H new ATOM 0 HD2 PRO B 25 7.491 4.443 -7.554 1.00 0.00 H new ATOM 0 HD3 PRO B 25 7.662 5.010 -5.905 1.00 0.00 H new ATOM 922 N SER B 26 10.892 8.626 -8.386 1.00 0.00 N ATOM 923 CA SER B 26 11.384 9.634 -9.321 1.00 0.00 C ATOM 924 C SER B 26 11.281 9.210 -10.741 1.00 0.00 C ATOM 925 O SER B 26 10.856 9.972 -11.613 1.00 0.00 O ATOM 926 CB SER B 26 12.820 9.951 -9.010 1.00 0.00 C ATOM 927 OG SER B 26 13.369 10.870 -9.940 1.00 0.00 O ATOM 0 H SER B 26 11.395 8.628 -7.499 1.00 0.00 H new ATOM 0 HA SER B 26 10.752 10.514 -9.196 1.00 0.00 H new ATOM 0 HB2 SER B 26 12.891 10.365 -8.004 1.00 0.00 H new ATOM 0 HB3 SER B 26 13.405 9.032 -9.018 1.00 0.00 H new ATOM 0 HG SER B 26 14.303 11.054 -9.706 1.00 0.00 H new ATOM 933 N ASP B 27 11.642 7.978 -10.939 1.00 0.00 N ATOM 934 CA ASP B 27 11.579 7.361 -12.238 1.00 0.00 C ATOM 935 C ASP B 27 12.622 7.912 -13.221 1.00 0.00 C ATOM 936 O ASP B 27 12.907 9.129 -13.181 1.00 0.00 O ATOM 937 CB ASP B 27 10.167 7.554 -12.720 1.00 0.00 C ATOM 938 CG ASP B 27 10.049 8.061 -14.147 1.00 0.00 C ATOM 939 OD1 ASP B 27 10.066 7.225 -15.076 1.00 0.00 O ATOM 940 OD2 ASP B 27 9.941 9.291 -14.335 1.00 0.00 O ATOM 941 OXT ASP B 27 13.145 7.114 -14.026 1.00 0.00 O ATOM 0 H ASP B 27 11.991 7.365 -10.202 1.00 0.00 H new ATOM 0 HA ASP B 27 11.828 6.302 -12.171 1.00 0.00 H new ATOM 0 HB2 ASP B 27 9.637 6.605 -12.641 1.00 0.00 H new ATOM 0 HB3 ASP B 27 9.663 8.257 -12.056 1.00 0.00 H new