USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=11 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= -10.7! C(o=-14!,f=-29!) USER MOD Set 1.2: B 17 THR OG1 : rot 136:sc= -3.36! USER MOD Set 2.1: A 14 ASN : amide:sc= -15! C(o=-18!,f=-30!) USER MOD Set 2.2: A 17 THR OG1 : rot 160:sc= -3.24! USER MOD Set 3.1: A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 10 CYS SG : rot -88:sc= -10.5! USER MOD Set 3.3: B 10 CYS SG : rot 95:sc= -10! USER MOD Set 3.4: B 12 TYR OH : rot 0:sc= -2.79! USER MOD Single : A 12 TYR OH : rot -15:sc= -0.207 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN :FLIP amide:sc= -3.9! C(o=-6.5!,f=-3.9!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : B 1 LYS N :NH3+ -118:sc= 0.0993 (180deg=0) USER MOD Single : B 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 21 GLN :FLIP amide:sc= -15! C(o=-24!,f=-15!) USER MOD Single : B 26 SER OG : rot 24:sc= -1.69! USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 5.477 4.926 -13.832 1.00 0.00 N ATOM 26 CA LEU A 2 6.285 4.447 -12.729 1.00 0.00 C ATOM 27 C LEU A 2 7.742 4.091 -13.090 1.00 0.00 C ATOM 28 O LEU A 2 8.023 3.503 -14.137 1.00 0.00 O ATOM 29 CB LEU A 2 5.668 3.191 -12.222 1.00 0.00 C ATOM 30 CG LEU A 2 4.627 3.296 -11.122 1.00 0.00 C ATOM 31 CD1 LEU A 2 4.173 1.933 -10.786 1.00 0.00 C ATOM 32 CD2 LEU A 2 5.229 3.848 -9.888 1.00 0.00 C ATOM 0 HA LEU A 2 6.316 5.265 -12.009 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.208 2.681 -13.068 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.471 2.548 -11.861 1.00 0.00 H new ATOM 0 HG LEU A 2 3.816 3.936 -11.470 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.423 1.984 -9.996 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.738 1.466 -11.670 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.022 1.341 -10.443 1.00 0.00 H new ATOM 0 HD21 LEU A 2 4.468 3.916 -9.111 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.034 3.194 -9.552 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.630 4.841 -10.091 1.00 0.00 H new ATOM 44 N PRO A 3 8.668 4.426 -12.174 1.00 0.00 N ATOM 45 CA PRO A 3 10.109 4.146 -12.286 1.00 0.00 C ATOM 46 C PRO A 3 10.492 2.672 -12.179 1.00 0.00 C ATOM 47 O PRO A 3 9.860 1.900 -11.485 1.00 0.00 O ATOM 48 CB PRO A 3 10.741 4.853 -11.127 1.00 0.00 C ATOM 49 CG PRO A 3 9.670 5.644 -10.472 1.00 0.00 C ATOM 50 CD PRO A 3 8.348 5.119 -10.944 1.00 0.00 C ATOM 0 HA PRO A 3 10.437 4.471 -13.273 1.00 0.00 H new ATOM 0 HB2 PRO A 3 11.176 4.138 -10.428 1.00 0.00 H new ATOM 0 HB3 PRO A 3 11.550 5.502 -11.464 1.00 0.00 H new ATOM 0 HG2 PRO A 3 9.746 5.563 -9.388 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.771 6.700 -10.721 1.00 0.00 H new ATOM 0 HD2 PRO A 3 7.900 4.447 -10.212 1.00 0.00 H new ATOM 0 HD3 PRO A 3 7.635 5.926 -11.114 1.00 0.00 H new ATOM 58 N PRO A 4 11.587 2.296 -12.837 1.00 0.00 N ATOM 59 CA PRO A 4 12.145 0.933 -12.848 1.00 0.00 C ATOM 60 C PRO A 4 12.338 0.273 -11.505 1.00 0.00 C ATOM 61 O PRO A 4 12.402 0.923 -10.459 1.00 0.00 O ATOM 62 CB PRO A 4 13.455 1.171 -13.534 1.00 0.00 C ATOM 63 CG PRO A 4 13.129 2.236 -14.466 1.00 0.00 C ATOM 64 CD PRO A 4 12.437 3.186 -13.628 1.00 0.00 C ATOM 0 HA PRO A 4 11.465 0.228 -13.327 1.00 0.00 H new ATOM 0 HB2 PRO A 4 14.233 1.470 -12.832 1.00 0.00 H new ATOM 0 HB3 PRO A 4 13.814 0.278 -14.046 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.023 2.668 -14.917 1.00 0.00 H new ATOM 0 HG3 PRO A 4 12.500 1.882 -15.283 1.00 0.00 H new ATOM 0 HD2 PRO A 4 13.122 3.762 -13.006 1.00 0.00 H new ATOM 0 HD3 PRO A 4 11.856 3.902 -14.209 1.00 0.00 H new ATOM 72 N GLY A 5 12.458 -1.050 -11.579 1.00 0.00 N ATOM 73 CA GLY A 5 12.673 -1.862 -10.420 1.00 0.00 C ATOM 74 C GLY A 5 11.694 -1.635 -9.278 1.00 0.00 C ATOM 75 O GLY A 5 12.063 -1.793 -8.115 1.00 0.00 O ATOM 0 H GLY A 5 12.407 -1.574 -12.452 1.00 0.00 H new ATOM 0 HA2 GLY A 5 12.624 -2.910 -10.716 1.00 0.00 H new ATOM 0 HA3 GLY A 5 13.683 -1.682 -10.052 1.00 0.00 H new ATOM 79 N TRP A 6 10.465 -1.235 -9.594 1.00 0.00 N ATOM 80 CA TRP A 6 9.464 -0.952 -8.580 1.00 0.00 C ATOM 81 C TRP A 6 8.212 -1.814 -8.735 1.00 0.00 C ATOM 82 O TRP A 6 8.031 -2.489 -9.751 1.00 0.00 O ATOM 83 CB TRP A 6 9.067 0.514 -8.745 1.00 0.00 C ATOM 84 CG TRP A 6 9.926 1.466 -8.040 1.00 0.00 C ATOM 85 CD1 TRP A 6 10.649 2.444 -8.599 1.00 0.00 C ATOM 86 CD2 TRP A 6 10.045 1.612 -6.653 1.00 0.00 C ATOM 87 NE1 TRP A 6 11.298 3.165 -7.647 1.00 0.00 N ATOM 88 CE2 TRP A 6 10.927 2.666 -6.424 1.00 0.00 C ATOM 89 CE3 TRP A 6 9.508 0.945 -5.578 1.00 0.00 C ATOM 90 CZ2 TRP A 6 11.254 3.055 -5.163 1.00 0.00 C ATOM 91 CZ3 TRP A 6 9.840 1.344 -4.331 1.00 0.00 C ATOM 92 CH2 TRP A 6 10.692 2.376 -4.127 1.00 0.00 C ATOM 0 H TRP A 6 10.141 -1.100 -10.552 1.00 0.00 H new ATOM 0 HA TRP A 6 9.886 -1.169 -7.599 1.00 0.00 H new ATOM 0 HB2 TRP A 6 9.072 0.760 -9.807 1.00 0.00 H new ATOM 0 HB3 TRP A 6 8.043 0.640 -8.393 1.00 0.00 H new ATOM 0 HD1 TRP A 6 10.708 2.634 -9.660 1.00 0.00 H new ATOM 0 HE1 TRP A 6 11.944 3.937 -7.812 1.00 0.00 H new ATOM 0 HE3 TRP A 6 8.832 0.116 -5.728 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 11.936 3.874 -4.990 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 9.418 0.830 -3.480 1.00 0.00 H new ATOM 0 HH2 TRP A 6 10.932 2.668 -3.115 1.00 0.00 H new ATOM 103 N GLU A 7 7.324 -1.735 -7.735 1.00 0.00 N ATOM 104 CA GLU A 7 6.039 -2.430 -7.777 1.00 0.00 C ATOM 105 C GLU A 7 5.068 -1.851 -6.736 1.00 0.00 C ATOM 106 O GLU A 7 5.362 -1.814 -5.540 1.00 0.00 O ATOM 107 CB GLU A 7 6.202 -3.947 -7.605 1.00 0.00 C ATOM 108 CG GLU A 7 6.869 -4.362 -6.295 1.00 0.00 C ATOM 109 CD GLU A 7 8.277 -4.911 -6.481 1.00 0.00 C ATOM 110 OE1 GLU A 7 9.029 -4.370 -7.321 1.00 0.00 O ATOM 111 OE2 GLU A 7 8.630 -5.879 -5.776 1.00 0.00 O ATOM 0 H GLU A 7 7.477 -1.193 -6.885 1.00 0.00 H new ATOM 0 HA GLU A 7 5.612 -2.266 -8.766 1.00 0.00 H new ATOM 0 HB2 GLU A 7 5.219 -4.415 -7.663 1.00 0.00 H new ATOM 0 HB3 GLU A 7 6.790 -4.334 -8.437 1.00 0.00 H new ATOM 0 HG2 GLU A 7 6.908 -3.501 -5.627 1.00 0.00 H new ATOM 0 HG3 GLU A 7 6.254 -5.118 -5.806 1.00 0.00 H new ATOM 118 N LYS A 8 3.925 -1.357 -7.232 1.00 0.00 N ATOM 119 CA LYS A 8 2.901 -0.721 -6.399 1.00 0.00 C ATOM 120 C LYS A 8 2.247 -1.733 -5.449 1.00 0.00 C ATOM 121 O LYS A 8 1.814 -2.804 -5.880 1.00 0.00 O ATOM 122 CB LYS A 8 1.795 -0.094 -7.306 1.00 0.00 C ATOM 123 CG LYS A 8 0.751 0.714 -6.538 1.00 0.00 C ATOM 124 CD LYS A 8 -0.546 0.838 -7.327 1.00 0.00 C ATOM 125 CE LYS A 8 -0.350 1.620 -8.619 1.00 0.00 C ATOM 126 NZ LYS A 8 -1.176 2.859 -8.653 1.00 0.00 N ATOM 0 H LYS A 8 3.686 -1.388 -8.223 1.00 0.00 H new ATOM 0 HA LYS A 8 3.388 0.053 -5.806 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.268 0.552 -8.046 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.293 -0.891 -7.854 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.551 0.235 -5.579 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.144 1.708 -6.322 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.927 -0.157 -7.559 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.299 1.333 -6.713 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.702 1.883 -8.727 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.610 0.988 -9.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.012 3.361 -9.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.182 2.608 -8.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.911 3.475 -7.858 1.00 0.00 H new ATOM 140 N ARG A 9 2.158 -1.380 -4.161 1.00 0.00 N ATOM 141 CA ARG A 9 1.533 -2.256 -3.168 1.00 0.00 C ATOM 142 C ARG A 9 0.572 -1.464 -2.275 1.00 0.00 C ATOM 143 O ARG A 9 0.991 -0.874 -1.275 1.00 0.00 O ATOM 144 CB ARG A 9 2.604 -2.945 -2.316 1.00 0.00 C ATOM 145 CG ARG A 9 2.736 -4.435 -2.587 1.00 0.00 C ATOM 146 CD ARG A 9 3.382 -5.158 -1.416 1.00 0.00 C ATOM 147 NE ARG A 9 2.594 -5.090 -0.228 1.00 0.00 N ATOM 148 CZ ARG A 9 2.194 -6.145 0.453 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.276 -7.382 -0.033 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.702 -5.927 1.627 1.00 0.00 N ATOM 0 H ARG A 9 2.509 -0.499 -3.786 1.00 0.00 H new ATOM 0 HA ARG A 9 0.961 -3.019 -3.696 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.565 -2.465 -2.499 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.369 -2.796 -1.262 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.751 -4.860 -2.780 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.332 -4.591 -3.486 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.542 -6.203 -1.682 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.363 -4.724 -1.222 1.00 0.00 H new ATOM 0 HE ARG A 9 2.324 -4.168 0.115 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.660 -7.539 -0.965 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.955 -8.172 0.527 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.638 -4.974 1.984 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.377 -6.708 2.197 1.00 0.00 H new ATOM 164 N CYS A 10 -0.718 -1.450 -2.643 1.00 0.00 N ATOM 165 CA CYS A 10 -1.728 -0.717 -1.869 1.00 0.00 C ATOM 166 C CYS A 10 -2.647 -1.654 -1.101 1.00 0.00 C ATOM 167 O CYS A 10 -3.579 -2.234 -1.662 1.00 0.00 O ATOM 168 CB CYS A 10 -2.562 0.211 -2.762 1.00 0.00 C ATOM 169 SG CYS A 10 -1.783 0.622 -4.358 1.00 0.00 S ATOM 0 H CYS A 10 -1.083 -1.933 -3.464 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.180 -0.109 -1.149 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.527 -0.259 -2.953 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.760 1.135 -2.220 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.021 1.665 -4.213 1.00 0.00 H new ATOM 174 N PHE A 11 -2.386 -1.771 0.197 1.00 0.00 N ATOM 175 CA PHE A 11 -3.192 -2.607 1.071 1.00 0.00 C ATOM 176 C PHE A 11 -3.877 -1.746 2.134 1.00 0.00 C ATOM 177 O PHE A 11 -3.265 -0.836 2.701 1.00 0.00 O ATOM 178 CB PHE A 11 -2.328 -3.685 1.757 1.00 0.00 C ATOM 179 CG PHE A 11 -1.398 -3.139 2.801 1.00 0.00 C ATOM 180 CD1 PHE A 11 -1.845 -2.953 4.098 1.00 0.00 C ATOM 181 CD2 PHE A 11 -0.088 -2.815 2.492 1.00 0.00 C ATOM 182 CE1 PHE A 11 -1.002 -2.454 5.070 1.00 0.00 C ATOM 183 CE2 PHE A 11 0.760 -2.314 3.462 1.00 0.00 C ATOM 184 CZ PHE A 11 0.303 -2.134 4.752 1.00 0.00 C ATOM 0 H PHE A 11 -1.617 -1.293 0.666 1.00 0.00 H new ATOM 0 HA PHE A 11 -3.947 -3.104 0.462 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.983 -4.424 2.218 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.743 -4.206 0.999 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.865 -3.201 4.352 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.275 -2.955 1.484 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.363 -2.314 6.078 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.780 -2.063 3.211 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.965 -1.744 5.511 1.00 0.00 H new ATOM 194 N TYR A 12 -5.130 -2.061 2.429 1.00 0.00 N ATOM 195 CA TYR A 12 -5.870 -1.356 3.459 1.00 0.00 C ATOM 196 C TYR A 12 -5.484 -1.960 4.796 1.00 0.00 C ATOM 197 O TYR A 12 -5.280 -3.172 4.880 1.00 0.00 O ATOM 198 CB TYR A 12 -7.385 -1.489 3.249 1.00 0.00 C ATOM 199 CG TYR A 12 -7.939 -0.372 2.392 1.00 0.00 C ATOM 200 CD1 TYR A 12 -7.983 -0.484 1.007 1.00 0.00 C ATOM 201 CD2 TYR A 12 -8.402 0.805 2.955 1.00 0.00 C ATOM 202 CE1 TYR A 12 -8.470 0.516 0.222 1.00 0.00 C ATOM 203 CE2 TYR A 12 -8.882 1.807 2.181 1.00 0.00 C ATOM 204 CZ TYR A 12 -8.924 1.675 0.810 1.00 0.00 C ATOM 205 OH TYR A 12 -9.413 2.703 0.035 1.00 0.00 O ATOM 0 H TYR A 12 -5.655 -2.803 1.966 1.00 0.00 H new ATOM 0 HA TYR A 12 -5.627 -0.294 3.421 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -7.603 -2.448 2.780 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -7.887 -1.486 4.217 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -7.621 -1.389 0.541 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -8.380 0.926 4.028 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -8.500 0.401 -0.851 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -9.235 2.718 2.642 1.00 0.00 H new ATOM 0 HH TYR A 12 -9.153 2.561 -0.899 1.00 0.00 H new ATOM 215 N PHE A 13 -5.385 -1.147 5.836 1.00 0.00 N ATOM 216 CA PHE A 13 -5.043 -1.671 7.158 1.00 0.00 C ATOM 217 C PHE A 13 -6.036 -1.180 8.180 1.00 0.00 C ATOM 218 O PHE A 13 -6.107 0.017 8.468 1.00 0.00 O ATOM 219 CB PHE A 13 -3.648 -1.261 7.594 1.00 0.00 C ATOM 220 CG PHE A 13 -3.113 -2.145 8.682 1.00 0.00 C ATOM 221 CD1 PHE A 13 -2.400 -3.277 8.359 1.00 0.00 C ATOM 222 CD2 PHE A 13 -3.299 -1.833 10.024 1.00 0.00 C ATOM 223 CE1 PHE A 13 -1.887 -4.091 9.339 1.00 0.00 C ATOM 224 CE2 PHE A 13 -2.780 -2.632 11.012 1.00 0.00 C ATOM 225 CZ PHE A 13 -2.072 -3.771 10.674 1.00 0.00 C ATOM 0 H PHE A 13 -5.533 -0.138 5.798 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.073 -2.758 7.088 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.976 -1.296 6.736 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.667 -0.229 7.943 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.242 -3.529 7.321 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.860 -0.950 10.293 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.339 -4.981 9.069 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.924 -2.372 12.050 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.666 -4.407 11.446 1.00 0.00 H new ATOM 235 N ASN A 14 -6.784 -2.109 8.747 1.00 0.00 N ATOM 236 CA ASN A 14 -7.746 -1.767 9.755 1.00 0.00 C ATOM 237 C ASN A 14 -7.118 -1.999 11.101 1.00 0.00 C ATOM 238 O ASN A 14 -7.293 -3.062 11.674 1.00 0.00 O ATOM 239 CB ASN A 14 -9.044 -2.576 9.658 1.00 0.00 C ATOM 240 CG ASN A 14 -8.866 -4.015 9.254 1.00 0.00 C ATOM 241 OD1 ASN A 14 -7.783 -4.432 8.894 1.00 0.00 O ATOM 242 ND2 ASN A 14 -9.954 -4.777 9.294 1.00 0.00 N ATOM 0 H ASN A 14 -6.737 -3.102 8.521 1.00 0.00 H new ATOM 0 HA ASN A 14 -8.020 -0.722 9.608 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.547 -2.545 10.624 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -9.704 -2.091 8.939 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -9.901 -5.757 9.015 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -10.842 -4.382 9.604 1.00 0.00 H new ATOM 249 N ARG A 15 -6.358 -1.027 11.582 1.00 0.00 N ATOM 250 CA ARG A 15 -5.663 -1.158 12.850 1.00 0.00 C ATOM 251 C ARG A 15 -6.566 -1.661 13.991 1.00 0.00 C ATOM 252 O ARG A 15 -6.045 -2.120 15.010 1.00 0.00 O ATOM 253 CB ARG A 15 -4.942 0.143 13.201 1.00 0.00 C ATOM 254 CG ARG A 15 -4.585 0.277 14.665 1.00 0.00 C ATOM 255 CD ARG A 15 -3.385 1.194 14.863 1.00 0.00 C ATOM 256 NE ARG A 15 -2.172 0.651 14.249 1.00 0.00 N ATOM 257 CZ ARG A 15 -1.447 -0.346 14.766 1.00 0.00 C ATOM 258 NH1 ARG A 15 -1.799 -0.915 15.917 1.00 0.00 N ATOM 259 NH2 ARG A 15 -0.364 -0.776 14.127 1.00 0.00 N ATOM 0 H ARG A 15 -6.208 -0.136 11.110 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.911 -1.937 12.726 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.030 0.211 12.608 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.573 0.984 12.914 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.440 0.670 15.215 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.365 -0.707 15.079 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.602 2.172 14.434 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.216 1.344 15.929 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.859 1.060 13.369 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.629 -0.591 16.413 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.239 -1.675 16.303 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.088 -0.345 13.245 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.191 -1.537 14.519 1.00 0.00 H new ATOM 273 N ILE A 16 -7.904 -1.664 13.818 1.00 0.00 N ATOM 274 CA ILE A 16 -8.765 -2.197 14.810 1.00 0.00 C ATOM 275 C ILE A 16 -8.529 -3.680 14.895 1.00 0.00 C ATOM 276 O ILE A 16 -8.227 -4.241 15.949 1.00 0.00 O ATOM 277 CB ILE A 16 -10.192 -1.966 14.430 1.00 0.00 C ATOM 278 CG1 ILE A 16 -10.569 -0.505 14.630 1.00 0.00 C ATOM 279 CG2 ILE A 16 -11.012 -2.886 15.270 1.00 0.00 C ATOM 280 CD1 ILE A 16 -9.492 0.408 15.192 1.00 0.00 C ATOM 0 H ILE A 16 -8.378 -1.297 12.993 1.00 0.00 H new ATOM 0 HA ILE A 16 -8.562 -1.712 15.765 1.00 0.00 H new ATOM 0 HB ILE A 16 -10.367 -2.176 13.375 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -10.889 -0.102 13.669 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -11.431 -0.464 15.296 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -12.067 -2.755 15.029 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.720 -3.917 15.072 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -10.849 -2.659 16.324 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -9.886 1.420 15.286 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -9.183 0.046 16.173 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -8.633 0.414 14.521 1.00 0.00 H new ATOM 292 N THR A 17 -8.633 -4.278 13.725 1.00 0.00 N ATOM 293 CA THR A 17 -8.403 -5.676 13.541 1.00 0.00 C ATOM 294 C THR A 17 -7.034 -5.861 12.941 1.00 0.00 C ATOM 295 O THR A 17 -6.716 -6.918 12.394 1.00 0.00 O ATOM 296 CB THR A 17 -9.515 -6.243 12.681 1.00 0.00 C ATOM 297 OG1 THR A 17 -9.211 -6.144 11.306 1.00 0.00 O ATOM 298 CG2 THR A 17 -10.809 -5.523 12.974 1.00 0.00 C ATOM 0 H THR A 17 -8.885 -3.787 12.867 1.00 0.00 H new ATOM 0 HA THR A 17 -8.419 -6.220 14.486 1.00 0.00 H new ATOM 0 HB THR A 17 -9.620 -7.300 12.925 1.00 0.00 H new ATOM 0 HG1 THR A 17 -9.762 -6.779 10.803 1.00 0.00 H new ATOM 0 HG21 THR A 17 -11.604 -5.936 12.352 1.00 0.00 H new ATOM 0 HG22 THR A 17 -11.067 -5.651 14.025 1.00 0.00 H new ATOM 0 HG23 THR A 17 -10.692 -4.461 12.756 1.00 0.00 H new ATOM 306 N GLY A 18 -6.261 -4.760 13.022 1.00 0.00 N ATOM 307 CA GLY A 18 -4.941 -4.665 12.435 1.00 0.00 C ATOM 308 C GLY A 18 -4.813 -5.529 11.209 1.00 0.00 C ATOM 309 O GLY A 18 -3.749 -6.086 10.934 1.00 0.00 O ATOM 0 H GLY A 18 -6.553 -3.911 13.506 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.733 -3.628 12.172 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.194 -4.963 13.170 1.00 0.00 H new ATOM 313 N LYS A 19 -5.929 -5.672 10.490 1.00 0.00 N ATOM 314 CA LYS A 19 -5.965 -6.502 9.318 1.00 0.00 C ATOM 315 C LYS A 19 -5.493 -5.788 8.082 1.00 0.00 C ATOM 316 O LYS A 19 -5.489 -4.561 8.007 1.00 0.00 O ATOM 317 CB LYS A 19 -7.364 -7.000 9.091 1.00 0.00 C ATOM 318 CG LYS A 19 -7.609 -8.318 9.733 1.00 0.00 C ATOM 319 CD LYS A 19 -8.851 -9.001 9.180 1.00 0.00 C ATOM 320 CE LYS A 19 -8.508 -9.928 8.023 1.00 0.00 C ATOM 321 NZ LYS A 19 -9.720 -10.570 7.443 1.00 0.00 N ATOM 0 H LYS A 19 -6.814 -5.216 10.712 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.283 -7.333 9.499 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -8.074 -6.271 9.482 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.548 -7.081 8.020 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.743 -8.962 9.580 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.719 -8.182 10.809 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.338 -9.570 9.972 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.564 -8.247 8.845 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.991 -9.363 7.247 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.820 -10.699 8.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.441 -11.193 6.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.200 -11.130 8.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.366 -9.836 7.089 1.00 0.00 H new ATOM 335 N ARG A 20 -5.115 -6.578 7.103 1.00 0.00 N ATOM 336 CA ARG A 20 -4.672 -6.039 5.843 1.00 0.00 C ATOM 337 C ARG A 20 -5.308 -6.739 4.674 1.00 0.00 C ATOM 338 O ARG A 20 -5.466 -7.962 4.656 1.00 0.00 O ATOM 339 CB ARG A 20 -3.169 -6.103 5.706 1.00 0.00 C ATOM 340 CG ARG A 20 -2.626 -7.491 5.388 1.00 0.00 C ATOM 341 CD ARG A 20 -2.293 -7.636 3.910 1.00 0.00 C ATOM 342 NE ARG A 20 -0.879 -7.939 3.693 1.00 0.00 N ATOM 343 CZ ARG A 20 -0.368 -9.175 3.685 1.00 0.00 C ATOM 344 NH1 ARG A 20 -1.151 -10.234 3.879 1.00 0.00 N ATOM 345 NH2 ARG A 20 0.933 -9.351 3.482 1.00 0.00 N ATOM 0 H ARG A 20 -5.106 -7.596 7.158 1.00 0.00 H new ATOM 0 HA ARG A 20 -4.985 -4.995 5.835 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.858 -5.415 4.920 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.716 -5.752 6.633 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -1.732 -7.678 5.983 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.361 -8.244 5.672 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.904 -8.428 3.477 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.550 -6.714 3.389 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.242 -7.158 3.538 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -2.151 -10.107 4.036 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.751 -11.172 3.871 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.540 -8.545 3.333 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.325 -10.292 3.475 1.00 0.00 H new ATOM 359 N GLN A 21 -5.659 -5.938 3.697 1.00 0.00 N ATOM 360 CA GLN A 21 -6.271 -6.427 2.492 1.00 0.00 C ATOM 361 C GLN A 21 -5.933 -5.500 1.345 1.00 0.00 C ATOM 362 O GLN A 21 -5.851 -4.293 1.539 1.00 0.00 O ATOM 363 CB GLN A 21 -7.774 -6.494 2.651 1.00 0.00 C ATOM 364 CG GLN A 21 -8.269 -5.915 3.944 1.00 0.00 C ATOM 365 CD GLN A 21 -9.732 -6.172 4.189 1.00 0.00 C ATOM 366 OE1 GLN A 21 -10.582 -5.482 3.457 1.00 0.00 O flip ATOM 367 NE2 GLN A 21 -10.097 -6.990 5.033 1.00 0.00 N flip ATOM 0 H GLN A 21 -5.527 -4.927 3.718 1.00 0.00 H new ATOM 0 HA GLN A 21 -5.892 -7.428 2.288 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -8.242 -5.963 1.822 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -8.092 -7.534 2.583 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -7.691 -6.334 4.767 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -8.091 -4.840 3.945 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -9.405 -7.503 5.579 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -11.092 -7.155 5.187 1.00 0.00 H new ATOM 376 N PHE A 22 -5.795 -6.034 0.145 1.00 0.00 N ATOM 377 CA PHE A 22 -5.528 -5.186 -1.019 1.00 0.00 C ATOM 378 C PHE A 22 -6.862 -4.625 -1.531 1.00 0.00 C ATOM 379 O PHE A 22 -7.119 -4.575 -2.736 1.00 0.00 O ATOM 380 CB PHE A 22 -4.854 -5.993 -2.121 1.00 0.00 C ATOM 381 CG PHE A 22 -3.394 -6.256 -1.876 1.00 0.00 C ATOM 382 CD1 PHE A 22 -2.472 -5.225 -1.924 1.00 0.00 C ATOM 383 CD2 PHE A 22 -2.942 -7.535 -1.600 1.00 0.00 C ATOM 384 CE1 PHE A 22 -1.138 -5.463 -1.702 1.00 0.00 C ATOM 385 CE2 PHE A 22 -1.608 -7.776 -1.378 1.00 0.00 C ATOM 386 CZ PHE A 22 -0.710 -6.739 -1.430 1.00 0.00 C ATOM 0 H PHE A 22 -5.861 -7.032 -0.055 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.862 -4.373 -0.732 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.372 -6.946 -2.229 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.964 -5.462 -3.066 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.806 -4.221 -2.139 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.646 -8.353 -1.559 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.428 -4.650 -1.741 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.267 -8.778 -1.163 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.339 -6.928 -1.256 1.00 0.00 H new ATOM 396 N GLU A 23 -7.725 -4.272 -0.581 1.00 0.00 N ATOM 397 CA GLU A 23 -9.061 -3.791 -0.854 1.00 0.00 C ATOM 398 C GLU A 23 -9.498 -2.705 0.059 1.00 0.00 C ATOM 399 O GLU A 23 -9.167 -2.704 1.239 1.00 0.00 O ATOM 400 CB GLU A 23 -10.043 -4.929 -0.621 1.00 0.00 C ATOM 401 CG GLU A 23 -11.206 -4.544 0.296 1.00 0.00 C ATOM 402 CD GLU A 23 -12.159 -5.691 0.573 1.00 0.00 C ATOM 403 OE1 GLU A 23 -11.688 -6.775 0.980 1.00 0.00 O ATOM 404 OE2 GLU A 23 -13.380 -5.504 0.387 1.00 0.00 O ATOM 0 H GLU A 23 -7.504 -4.316 0.414 1.00 0.00 H new ATOM 0 HA GLU A 23 -9.044 -3.417 -1.878 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -10.440 -5.260 -1.581 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -9.511 -5.776 -0.187 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -10.807 -4.176 1.241 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -11.760 -3.722 -0.158 1.00 0.00 H new ATOM 411 N ARG A 24 -10.388 -1.895 -0.487 1.00 0.00 N ATOM 412 CA ARG A 24 -11.059 -0.880 0.260 1.00 0.00 C ATOM 413 C ARG A 24 -12.243 -1.573 0.907 1.00 0.00 C ATOM 414 O ARG A 24 -13.217 -1.945 0.250 1.00 0.00 O ATOM 415 CB ARG A 24 -11.457 0.258 -0.643 1.00 0.00 C ATOM 416 CG ARG A 24 -12.264 1.297 0.061 1.00 0.00 C ATOM 417 CD ARG A 24 -12.288 2.590 -0.728 1.00 0.00 C ATOM 418 NE ARG A 24 -12.113 3.764 0.119 1.00 0.00 N ATOM 419 CZ ARG A 24 -13.054 4.261 0.927 1.00 0.00 C ATOM 420 NH1 ARG A 24 -14.248 3.679 1.018 1.00 0.00 N ATOM 421 NH2 ARG A 24 -12.797 5.346 1.649 1.00 0.00 N ATOM 0 H ARG A 24 -10.658 -1.935 -1.470 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.428 -0.427 1.025 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.560 0.719 -1.056 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.030 -0.134 -1.483 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.282 0.936 0.206 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.846 1.478 1.051 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.499 2.568 -1.480 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.235 2.669 -1.262 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.210 4.238 0.093 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.452 2.845 0.468 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.959 4.067 1.638 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -11.884 5.797 1.585 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -13.513 5.729 2.267 1.00 0.00 H new ATOM 435 N PRO A 25 -12.111 -1.814 2.207 1.00 0.00 N ATOM 436 CA PRO A 25 -13.095 -2.541 3.015 1.00 0.00 C ATOM 437 C PRO A 25 -14.387 -1.816 3.211 1.00 0.00 C ATOM 438 O PRO A 25 -14.447 -0.584 3.218 1.00 0.00 O ATOM 439 CB PRO A 25 -12.410 -2.736 4.336 1.00 0.00 C ATOM 440 CG PRO A 25 -10.982 -2.428 4.092 1.00 0.00 C ATOM 441 CD PRO A 25 -10.954 -1.416 3.002 1.00 0.00 C ATOM 0 HA PRO A 25 -13.381 -3.466 2.515 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -12.829 -2.077 5.096 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.535 -3.757 4.696 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -10.508 -2.041 4.994 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -10.434 -3.325 3.804 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -11.048 -0.399 3.383 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.028 -1.456 2.428 1.00 0.00 H new ATOM 449 N SER A 26 -15.425 -2.611 3.367 1.00 0.00 N ATOM 450 CA SER A 26 -16.732 -2.094 3.561 1.00 0.00 C ATOM 451 C SER A 26 -16.910 -1.493 4.909 1.00 0.00 C ATOM 452 O SER A 26 -16.386 -1.940 5.931 1.00 0.00 O ATOM 453 CB SER A 26 -17.810 -3.108 3.317 1.00 0.00 C ATOM 454 OG SER A 26 -17.934 -4.019 4.397 1.00 0.00 O ATOM 0 H SER A 26 -15.370 -3.629 3.360 1.00 0.00 H new ATOM 0 HA SER A 26 -16.834 -1.309 2.812 1.00 0.00 H new ATOM 0 HB2 SER A 26 -18.760 -2.597 3.162 1.00 0.00 H new ATOM 0 HB3 SER A 26 -17.591 -3.658 2.402 1.00 0.00 H new ATOM 0 HG SER A 26 -18.647 -4.663 4.202 1.00 0.00 H new ATOM 460 N ASP A 27 -17.671 -0.459 4.833 1.00 0.00 N ATOM 461 CA ASP A 27 -18.036 0.375 5.937 1.00 0.00 C ATOM 462 C ASP A 27 -18.641 -0.413 7.104 1.00 0.00 C ATOM 463 O ASP A 27 -19.402 -1.372 6.847 1.00 0.00 O ATOM 464 CB ASP A 27 -18.974 1.436 5.407 1.00 0.00 C ATOM 465 CG ASP A 27 -20.377 1.379 5.990 1.00 0.00 C ATOM 466 OD1 ASP A 27 -20.611 2.017 7.038 1.00 0.00 O ATOM 467 OD2 ASP A 27 -21.238 0.695 5.398 1.00 0.00 O ATOM 468 OXT ASP A 27 -18.344 -0.064 8.265 1.00 0.00 O ATOM 0 H ASP A 27 -18.082 -0.150 3.952 1.00 0.00 H new ATOM 0 HA ASP A 27 -17.145 0.839 6.360 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -18.547 2.418 5.613 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -19.039 1.338 4.323 1.00 0.00 H new ATOM 474 N LYS B 1 -16.771 7.108 3.932 1.00 0.00 N ATOM 475 CA LYS B 1 -15.313 6.831 4.060 1.00 0.00 C ATOM 476 C LYS B 1 -15.055 5.460 4.689 1.00 0.00 C ATOM 477 O LYS B 1 -15.990 4.773 5.109 1.00 0.00 O ATOM 478 CB LYS B 1 -14.673 7.942 4.906 1.00 0.00 C ATOM 479 CG LYS B 1 -14.983 7.848 6.394 1.00 0.00 C ATOM 480 CD LYS B 1 -13.739 7.509 7.202 1.00 0.00 C ATOM 481 CE LYS B 1 -14.027 7.485 8.689 1.00 0.00 C ATOM 482 NZ LYS B 1 -12.978 8.192 9.478 1.00 0.00 N ATOM 0 H1 LYS B 1 -17.016 7.221 2.928 1.00 0.00 H new ATOM 0 H2 LYS B 1 -17.312 6.315 4.333 1.00 0.00 H new ATOM 0 H3 LYS B 1 -17.005 7.981 4.446 1.00 0.00 H new ATOM 0 HA LYS B 1 -14.866 6.816 3.066 1.00 0.00 H new ATOM 0 HB2 LYS B 1 -13.592 7.911 4.768 1.00 0.00 H new ATOM 0 HB3 LYS B 1 -15.014 8.908 4.535 1.00 0.00 H new ATOM 0 HG2 LYS B 1 -15.397 8.795 6.741 1.00 0.00 H new ATOM 0 HG3 LYS B 1 -15.745 7.087 6.561 1.00 0.00 H new ATOM 0 HD2 LYS B 1 -13.356 6.538 6.890 1.00 0.00 H new ATOM 0 HD3 LYS B 1 -12.959 8.241 6.994 1.00 0.00 H new ATOM 0 HE2 LYS B 1 -14.995 7.949 8.877 1.00 0.00 H new ATOM 0 HE3 LYS B 1 -14.098 6.451 9.027 1.00 0.00 H new ATOM 0 HZ1 LYS B 1 -13.217 8.150 10.489 1.00 0.00 H new ATOM 0 HZ2 LYS B 1 -12.058 7.734 9.320 1.00 0.00 H new ATOM 0 HZ3 LYS B 1 -12.927 9.186 9.175 1.00 0.00 H new ATOM 498 N LEU B 2 -13.780 5.070 4.744 1.00 0.00 N ATOM 499 CA LEU B 2 -13.374 3.793 5.309 1.00 0.00 C ATOM 500 C LEU B 2 -13.974 3.498 6.675 1.00 0.00 C ATOM 501 O LEU B 2 -14.211 4.392 7.489 1.00 0.00 O ATOM 502 CB LEU B 2 -11.884 3.781 5.500 1.00 0.00 C ATOM 503 CG LEU B 2 -11.039 3.506 4.276 1.00 0.00 C ATOM 504 CD1 LEU B 2 -9.598 3.633 4.675 1.00 0.00 C ATOM 505 CD2 LEU B 2 -11.300 2.124 3.722 1.00 0.00 C ATOM 0 H LEU B 2 -13.004 5.634 4.397 1.00 0.00 H new ATOM 0 HA LEU B 2 -13.727 3.042 4.602 1.00 0.00 H new ATOM 0 HB2 LEU B 2 -11.587 4.747 5.907 1.00 0.00 H new ATOM 0 HB3 LEU B 2 -11.645 3.030 6.253 1.00 0.00 H new ATOM 0 HG LEU B 2 -11.292 4.221 3.493 1.00 0.00 H new ATOM 0 HD11 LEU B 2 -8.963 3.440 3.811 1.00 0.00 H new ATOM 0 HD12 LEU B 2 -9.410 4.641 5.045 1.00 0.00 H new ATOM 0 HD13 LEU B 2 -9.373 2.911 5.460 1.00 0.00 H new ATOM 0 HD21 LEU B 2 -10.676 1.960 2.843 1.00 0.00 H new ATOM 0 HD22 LEU B 2 -11.062 1.377 4.480 1.00 0.00 H new ATOM 0 HD23 LEU B 2 -12.350 2.036 3.443 1.00 0.00 H new ATOM 517 N PRO B 3 -14.130 2.200 6.952 1.00 0.00 N ATOM 518 CA PRO B 3 -14.598 1.683 8.235 1.00 0.00 C ATOM 519 C PRO B 3 -13.556 1.921 9.296 1.00 0.00 C ATOM 520 O PRO B 3 -12.383 2.143 8.993 1.00 0.00 O ATOM 521 CB PRO B 3 -14.765 0.192 8.012 1.00 0.00 C ATOM 522 CG PRO B 3 -14.668 0.028 6.540 1.00 0.00 C ATOM 523 CD PRO B 3 -13.785 1.119 6.047 1.00 0.00 C ATOM 0 HA PRO B 3 -15.520 2.164 8.563 1.00 0.00 H new ATOM 0 HB2 PRO B 3 -13.991 -0.376 8.527 1.00 0.00 H new ATOM 0 HB3 PRO B 3 -15.725 -0.162 8.389 1.00 0.00 H new ATOM 0 HG2 PRO B 3 -14.256 -0.949 6.285 1.00 0.00 H new ATOM 0 HG3 PRO B 3 -15.653 0.089 6.078 1.00 0.00 H new ATOM 0 HD2 PRO B 3 -12.730 0.853 6.109 1.00 0.00 H new ATOM 0 HD3 PRO B 3 -13.989 1.374 5.007 1.00 0.00 H new ATOM 531 N PRO B 4 -13.965 1.894 10.549 1.00 0.00 N ATOM 532 CA PRO B 4 -13.086 2.115 11.674 1.00 0.00 C ATOM 533 C PRO B 4 -11.812 1.331 11.632 1.00 0.00 C ATOM 534 O PRO B 4 -11.765 0.171 11.216 1.00 0.00 O ATOM 535 CB PRO B 4 -13.952 1.734 12.812 1.00 0.00 C ATOM 536 CG PRO B 4 -15.256 2.193 12.360 1.00 0.00 C ATOM 537 CD PRO B 4 -15.330 1.666 11.010 1.00 0.00 C ATOM 0 HA PRO B 4 -12.711 3.138 11.715 1.00 0.00 H new ATOM 0 HB2 PRO B 4 -13.938 0.660 12.995 1.00 0.00 H new ATOM 0 HB3 PRO B 4 -13.646 2.219 13.739 1.00 0.00 H new ATOM 0 HG2 PRO B 4 -16.060 1.810 12.989 1.00 0.00 H new ATOM 0 HG3 PRO B 4 -15.330 3.280 12.375 1.00 0.00 H new ATOM 0 HD2 PRO B 4 -15.600 0.610 10.993 1.00 0.00 H new ATOM 0 HD3 PRO B 4 -16.065 2.193 10.401 1.00 0.00 H new ATOM 545 N GLY B 5 -10.776 2.012 12.069 1.00 0.00 N ATOM 546 CA GLY B 5 -9.461 1.446 12.100 1.00 0.00 C ATOM 547 C GLY B 5 -8.810 1.282 10.725 1.00 0.00 C ATOM 548 O GLY B 5 -7.593 1.120 10.648 1.00 0.00 O ATOM 0 H GLY B 5 -10.829 2.972 12.411 1.00 0.00 H new ATOM 0 HA2 GLY B 5 -8.822 2.077 12.718 1.00 0.00 H new ATOM 0 HA3 GLY B 5 -9.510 0.470 12.584 1.00 0.00 H new ATOM 552 N TRP B 6 -9.600 1.315 9.637 1.00 0.00 N ATOM 553 CA TRP B 6 -9.054 1.145 8.293 1.00 0.00 C ATOM 554 C TRP B 6 -8.374 2.403 7.786 1.00 0.00 C ATOM 555 O TRP B 6 -8.810 3.521 8.063 1.00 0.00 O ATOM 556 CB TRP B 6 -10.157 0.802 7.297 1.00 0.00 C ATOM 557 CG TRP B 6 -10.522 -0.624 7.174 1.00 0.00 C ATOM 558 CD1 TRP B 6 -11.752 -1.102 7.333 1.00 0.00 C ATOM 559 CD2 TRP B 6 -9.719 -1.719 6.805 1.00 0.00 C ATOM 560 NE1 TRP B 6 -11.783 -2.450 7.178 1.00 0.00 N ATOM 561 CE2 TRP B 6 -10.537 -2.863 6.831 1.00 0.00 C ATOM 562 CE3 TRP B 6 -8.397 -1.861 6.473 1.00 0.00 C ATOM 563 CZ2 TRP B 6 -10.043 -4.124 6.524 1.00 0.00 C ATOM 564 CZ3 TRP B 6 -7.915 -3.101 6.169 1.00 0.00 C ATOM 565 CH2 TRP B 6 -8.717 -4.207 6.194 1.00 0.00 C ATOM 0 H TRP B 6 -10.610 1.457 9.669 1.00 0.00 H new ATOM 0 HA TRP B 6 -8.326 0.337 8.368 1.00 0.00 H new ATOM 0 HB2 TRP B 6 -11.052 1.359 7.575 1.00 0.00 H new ATOM 0 HB3 TRP B 6 -9.851 1.161 6.314 1.00 0.00 H new ATOM 0 HD1 TRP B 6 -12.617 -0.495 7.557 1.00 0.00 H new ATOM 0 HE1 TRP B 6 -12.600 -3.048 7.301 1.00 0.00 H new ATOM 0 HE3 TRP B 6 -7.744 -1.001 6.452 1.00 0.00 H new ATOM 0 HZ2 TRP B 6 -10.676 -4.999 6.545 1.00 0.00 H new ATOM 0 HZ3 TRP B 6 -6.874 -3.211 5.902 1.00 0.00 H new ATOM 0 HH2 TRP B 6 -8.295 -5.170 5.947 1.00 0.00 H new ATOM 576 N GLU B 7 -7.339 2.192 6.991 1.00 0.00 N ATOM 577 CA GLU B 7 -6.600 3.273 6.359 1.00 0.00 C ATOM 578 C GLU B 7 -5.966 2.749 5.081 1.00 0.00 C ATOM 579 O GLU B 7 -5.268 1.733 5.103 1.00 0.00 O ATOM 580 CB GLU B 7 -5.519 3.843 7.291 1.00 0.00 C ATOM 581 CG GLU B 7 -6.060 4.655 8.461 1.00 0.00 C ATOM 582 CD GLU B 7 -6.593 6.011 8.037 1.00 0.00 C ATOM 583 OE1 GLU B 7 -5.773 6.919 7.783 1.00 0.00 O ATOM 584 OE2 GLU B 7 -7.830 6.167 7.959 1.00 0.00 O ATOM 0 H GLU B 7 -6.986 1.262 6.764 1.00 0.00 H new ATOM 0 HA GLU B 7 -7.292 4.084 6.133 1.00 0.00 H new ATOM 0 HB2 GLU B 7 -4.922 3.019 7.682 1.00 0.00 H new ATOM 0 HB3 GLU B 7 -4.848 4.473 6.707 1.00 0.00 H new ATOM 0 HG2 GLU B 7 -6.856 4.093 8.950 1.00 0.00 H new ATOM 0 HG3 GLU B 7 -5.269 4.794 9.198 1.00 0.00 H new ATOM 591 N LYS B 8 -6.214 3.429 3.967 1.00 0.00 N ATOM 592 CA LYS B 8 -5.663 2.999 2.694 1.00 0.00 C ATOM 593 C LYS B 8 -4.208 3.456 2.584 1.00 0.00 C ATOM 594 O LYS B 8 -3.930 4.657 2.565 1.00 0.00 O ATOM 595 CB LYS B 8 -6.468 3.585 1.505 1.00 0.00 C ATOM 596 CG LYS B 8 -6.142 2.918 0.169 1.00 0.00 C ATOM 597 CD LYS B 8 -6.565 3.787 -1.004 1.00 0.00 C ATOM 598 CE LYS B 8 -6.595 2.996 -2.302 1.00 0.00 C ATOM 599 NZ LYS B 8 -7.499 3.616 -3.310 1.00 0.00 N ATOM 0 H LYS B 8 -6.787 4.271 3.922 1.00 0.00 H new ATOM 0 HA LYS B 8 -5.722 1.911 2.652 1.00 0.00 H new ATOM 0 HB2 LYS B 8 -7.533 3.476 1.707 1.00 0.00 H new ATOM 0 HB3 LYS B 8 -6.266 4.653 1.429 1.00 0.00 H new ATOM 0 HG2 LYS B 8 -5.071 2.722 0.111 1.00 0.00 H new ATOM 0 HG3 LYS B 8 -6.647 1.954 0.110 1.00 0.00 H new ATOM 0 HD2 LYS B 8 -7.552 4.207 -0.810 1.00 0.00 H new ATOM 0 HD3 LYS B 8 -5.876 4.626 -1.104 1.00 0.00 H new ATOM 0 HE2 LYS B 8 -5.587 2.931 -2.710 1.00 0.00 H new ATOM 0 HE3 LYS B 8 -6.923 1.977 -2.098 1.00 0.00 H new ATOM 0 HZ1 LYS B 8 -7.491 3.047 -4.180 1.00 0.00 H new ATOM 0 HZ2 LYS B 8 -8.467 3.656 -2.931 1.00 0.00 H new ATOM 0 HZ3 LYS B 8 -7.171 4.580 -3.524 1.00 0.00 H new ATOM 613 N ARG B 9 -3.288 2.501 2.509 1.00 0.00 N ATOM 614 CA ARG B 9 -1.864 2.820 2.395 1.00 0.00 C ATOM 615 C ARG B 9 -1.223 2.031 1.259 1.00 0.00 C ATOM 616 O ARG B 9 -1.435 0.823 1.137 1.00 0.00 O ATOM 617 CB ARG B 9 -1.135 2.546 3.718 1.00 0.00 C ATOM 618 CG ARG B 9 -1.175 1.091 4.170 1.00 0.00 C ATOM 619 CD ARG B 9 -2.205 0.870 5.267 1.00 0.00 C ATOM 620 NE ARG B 9 -2.007 1.721 6.394 1.00 0.00 N ATOM 621 CZ ARG B 9 -1.325 1.374 7.466 1.00 0.00 C ATOM 622 NH1 ARG B 9 -0.574 0.276 7.502 1.00 0.00 N ATOM 623 NH2 ARG B 9 -1.413 2.155 8.493 1.00 0.00 N ATOM 0 H ARG B 9 -3.498 1.503 2.525 1.00 0.00 H new ATOM 0 HA ARG B 9 -1.774 3.882 2.169 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -0.094 2.853 3.616 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -1.576 3.168 4.497 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -1.408 0.452 3.318 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -0.190 0.795 4.531 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -3.202 1.039 4.861 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -2.165 -0.170 5.592 1.00 0.00 H new ATOM 0 HE ARG B 9 -2.418 2.654 6.368 1.00 0.00 H new ATOM 0 HH11 ARG B 9 -0.513 -0.327 6.682 1.00 0.00 H new ATOM 0 HH12 ARG B 9 -0.059 0.038 8.350 1.00 0.00 H new ATOM 0 HH21 ARG B 9 -1.991 2.994 8.447 1.00 0.00 H new ATOM 0 HH22 ARG B 9 -0.904 1.932 9.349 1.00 0.00 H new ATOM 637 N CYS B 10 -0.446 2.719 0.420 1.00 0.00 N ATOM 638 CA CYS B 10 0.207 2.062 -0.707 1.00 0.00 C ATOM 639 C CYS B 10 1.695 2.348 -0.765 1.00 0.00 C ATOM 640 O CYS B 10 2.122 3.347 -1.349 1.00 0.00 O ATOM 641 CB CYS B 10 -0.442 2.476 -2.035 1.00 0.00 C ATOM 642 SG CYS B 10 0.301 1.698 -3.505 1.00 0.00 S ATOM 0 H CYS B 10 -0.257 3.718 0.500 1.00 0.00 H new ATOM 0 HA CYS B 10 0.076 0.991 -0.553 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -1.502 2.225 -2.002 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -0.374 3.559 -2.138 1.00 0.00 H new ATOM 0 HG CYS B 10 -0.380 0.638 -3.826 1.00 0.00 H new ATOM 647 N PHE B 11 2.489 1.435 -0.210 1.00 0.00 N ATOM 648 CA PHE B 11 3.930 1.577 -0.272 1.00 0.00 C ATOM 649 C PHE B 11 4.430 0.843 -1.501 1.00 0.00 C ATOM 650 O PHE B 11 3.971 -0.264 -1.808 1.00 0.00 O ATOM 651 CB PHE B 11 4.650 1.030 0.979 1.00 0.00 C ATOM 652 CG PHE B 11 4.689 -0.478 1.074 1.00 0.00 C ATOM 653 CD1 PHE B 11 5.633 -1.221 0.351 1.00 0.00 C ATOM 654 CD2 PHE B 11 3.792 -1.161 1.893 1.00 0.00 C ATOM 655 CE1 PHE B 11 5.672 -2.606 0.448 1.00 0.00 C ATOM 656 CE2 PHE B 11 3.830 -2.547 1.990 1.00 0.00 C ATOM 657 CZ PHE B 11 4.771 -3.269 1.267 1.00 0.00 C ATOM 0 H PHE B 11 2.159 0.603 0.279 1.00 0.00 H new ATOM 0 HA PHE B 11 4.155 2.642 -0.321 1.00 0.00 H new ATOM 0 HB2 PHE B 11 5.672 1.408 0.988 1.00 0.00 H new ATOM 0 HB3 PHE B 11 4.157 1.424 1.867 1.00 0.00 H new ATOM 0 HD1 PHE B 11 6.338 -0.711 -0.289 1.00 0.00 H new ATOM 0 HD2 PHE B 11 3.058 -0.607 2.459 1.00 0.00 H new ATOM 0 HE1 PHE B 11 6.404 -3.166 -0.114 1.00 0.00 H new ATOM 0 HE2 PHE B 11 3.128 -3.063 2.628 1.00 0.00 H new ATOM 0 HZ PHE B 11 4.801 -4.346 1.343 1.00 0.00 H new ATOM 667 N TYR B 12 5.370 1.440 -2.194 1.00 0.00 N ATOM 668 CA TYR B 12 5.938 0.814 -3.356 1.00 0.00 C ATOM 669 C TYR B 12 7.246 0.177 -2.946 1.00 0.00 C ATOM 670 O TYR B 12 7.976 0.745 -2.130 1.00 0.00 O ATOM 671 CB TYR B 12 6.166 1.830 -4.450 1.00 0.00 C ATOM 672 CG TYR B 12 4.856 2.356 -5.021 1.00 0.00 C ATOM 673 CD1 TYR B 12 3.945 3.053 -4.234 1.00 0.00 C ATOM 674 CD2 TYR B 12 4.557 2.210 -6.369 1.00 0.00 C ATOM 675 CE1 TYR B 12 2.788 3.574 -4.771 1.00 0.00 C ATOM 676 CE2 TYR B 12 3.424 2.713 -6.922 1.00 0.00 C ATOM 677 CZ TYR B 12 2.521 3.406 -6.125 1.00 0.00 C ATOM 678 OH TYR B 12 1.363 3.914 -6.668 1.00 0.00 O ATOM 0 H TYR B 12 5.755 2.358 -1.971 1.00 0.00 H new ATOM 0 HA TYR B 12 5.256 0.059 -3.747 1.00 0.00 H new ATOM 0 HB2 TYR B 12 6.750 2.662 -4.056 1.00 0.00 H new ATOM 0 HB3 TYR B 12 6.754 1.377 -5.249 1.00 0.00 H new ATOM 0 HD1 TYR B 12 4.148 3.188 -3.182 1.00 0.00 H new ATOM 0 HD2 TYR B 12 5.252 1.676 -7.001 1.00 0.00 H new ATOM 0 HE1 TYR B 12 2.092 4.110 -4.143 1.00 0.00 H new ATOM 0 HE2 TYR B 12 3.226 2.575 -7.975 1.00 0.00 H new ATOM 0 HH TYR B 12 0.842 4.360 -5.968 1.00 0.00 H new ATOM 688 N PHE B 13 7.551 -0.987 -3.486 1.00 0.00 N ATOM 689 CA PHE B 13 8.798 -1.650 -3.139 1.00 0.00 C ATOM 690 C PHE B 13 9.690 -1.721 -4.336 1.00 0.00 C ATOM 691 O PHE B 13 9.309 -2.262 -5.376 1.00 0.00 O ATOM 692 CB PHE B 13 8.558 -3.051 -2.605 1.00 0.00 C ATOM 693 CG PHE B 13 9.743 -3.577 -1.854 1.00 0.00 C ATOM 694 CD1 PHE B 13 9.959 -3.163 -0.552 1.00 0.00 C ATOM 695 CD2 PHE B 13 10.645 -4.479 -2.435 1.00 0.00 C ATOM 696 CE1 PHE B 13 11.032 -3.633 0.173 1.00 0.00 C ATOM 697 CE2 PHE B 13 11.723 -4.957 -1.720 1.00 0.00 C ATOM 698 CZ PHE B 13 11.919 -4.541 -0.408 1.00 0.00 C ATOM 0 H PHE B 13 6.966 -1.488 -4.155 1.00 0.00 H new ATOM 0 HA PHE B 13 9.276 -1.063 -2.354 1.00 0.00 H new ATOM 0 HB2 PHE B 13 7.687 -3.045 -1.949 1.00 0.00 H new ATOM 0 HB3 PHE B 13 8.328 -3.720 -3.434 1.00 0.00 H new ATOM 0 HD1 PHE B 13 9.276 -2.461 -0.097 1.00 0.00 H new ATOM 0 HD2 PHE B 13 10.494 -4.803 -3.454 1.00 0.00 H new ATOM 0 HE1 PHE B 13 11.187 -3.300 1.189 1.00 0.00 H new ATOM 0 HE2 PHE B 13 12.412 -5.652 -2.177 1.00 0.00 H new ATOM 0 HZ PHE B 13 12.756 -4.919 0.160 1.00 0.00 H new ATOM 708 N ASN B 14 10.893 -1.196 -4.189 1.00 0.00 N ATOM 709 CA ASN B 14 11.815 -1.241 -5.263 1.00 0.00 C ATOM 710 C ASN B 14 12.772 -2.360 -5.001 1.00 0.00 C ATOM 711 O ASN B 14 13.787 -2.148 -4.358 1.00 0.00 O ATOM 712 CB ASN B 14 12.608 0.055 -5.465 1.00 0.00 C ATOM 713 CG ASN B 14 13.208 0.676 -4.226 1.00 0.00 C ATOM 714 OD1 ASN B 14 13.187 0.100 -3.157 1.00 0.00 O ATOM 715 ND2 ASN B 14 13.777 1.873 -4.391 1.00 0.00 N ATOM 0 H ASN B 14 11.233 -0.743 -3.341 1.00 0.00 H new ATOM 0 HA ASN B 14 11.238 -1.388 -6.176 1.00 0.00 H new ATOM 0 HB2 ASN B 14 13.414 -0.144 -6.172 1.00 0.00 H new ATOM 0 HB3 ASN B 14 11.950 0.789 -5.930 1.00 0.00 H new ATOM 0 HD21 ASN B 14 14.218 2.341 -3.600 1.00 0.00 H new ATOM 0 HD22 ASN B 14 13.770 2.319 -5.308 1.00 0.00 H new ATOM 722 N ARG B 15 12.462 -3.553 -5.473 1.00 0.00 N ATOM 723 CA ARG B 15 13.343 -4.675 -5.236 1.00 0.00 C ATOM 724 C ARG B 15 14.750 -4.409 -5.816 1.00 0.00 C ATOM 725 O ARG B 15 15.674 -5.189 -5.576 1.00 0.00 O ATOM 726 CB ARG B 15 12.706 -5.985 -5.714 1.00 0.00 C ATOM 727 CG ARG B 15 13.695 -7.088 -6.045 1.00 0.00 C ATOM 728 CD ARG B 15 13.126 -8.467 -5.726 1.00 0.00 C ATOM 729 NE ARG B 15 11.876 -8.729 -6.441 1.00 0.00 N ATOM 730 CZ ARG B 15 11.808 -9.194 -7.692 1.00 0.00 C ATOM 731 NH1 ARG B 15 12.918 -9.441 -8.384 1.00 0.00 N ATOM 732 NH2 ARG B 15 10.623 -9.411 -8.253 1.00 0.00 N ATOM 0 H ARG B 15 11.623 -3.766 -6.012 1.00 0.00 H new ATOM 0 HA ARG B 15 13.487 -4.793 -4.162 1.00 0.00 H new ATOM 0 HB2 ARG B 15 12.026 -6.345 -4.942 1.00 0.00 H new ATOM 0 HB3 ARG B 15 12.103 -5.779 -6.599 1.00 0.00 H new ATOM 0 HG2 ARG B 15 13.957 -7.037 -7.102 1.00 0.00 H new ATOM 0 HG3 ARG B 15 14.615 -6.934 -5.481 1.00 0.00 H new ATOM 0 HD2 ARG B 15 13.859 -9.230 -5.988 1.00 0.00 H new ATOM 0 HD3 ARG B 15 12.952 -8.547 -4.653 1.00 0.00 H new ATOM 0 HE ARG B 15 11.000 -8.545 -5.953 1.00 0.00 H new ATOM 0 HH11 ARG B 15 13.831 -9.275 -7.960 1.00 0.00 H new ATOM 0 HH12 ARG B 15 12.856 -9.796 -9.338 1.00 0.00 H new ATOM 0 HH21 ARG B 15 9.768 -9.223 -7.729 1.00 0.00 H new ATOM 0 HH22 ARG B 15 10.568 -9.766 -9.208 1.00 0.00 H new ATOM 746 N ILE B 16 14.947 -3.252 -6.494 1.00 0.00 N ATOM 747 CA ILE B 16 16.233 -2.873 -6.973 1.00 0.00 C ATOM 748 C ILE B 16 17.094 -2.553 -5.782 1.00 0.00 C ATOM 749 O ILE B 16 18.182 -3.096 -5.586 1.00 0.00 O ATOM 750 CB ILE B 16 16.149 -1.623 -7.794 1.00 0.00 C ATOM 751 CG1 ILE B 16 15.277 -1.856 -9.004 1.00 0.00 C ATOM 752 CG2 ILE B 16 17.545 -1.227 -8.132 1.00 0.00 C ATOM 753 CD1 ILE B 16 15.813 -2.814 -10.032 1.00 0.00 C ATOM 0 H ILE B 16 14.206 -2.584 -6.706 1.00 0.00 H new ATOM 0 HA ILE B 16 16.636 -3.686 -7.577 1.00 0.00 H new ATOM 0 HB ILE B 16 15.679 -0.804 -7.250 1.00 0.00 H new ATOM 0 HG12 ILE B 16 14.309 -2.224 -8.664 1.00 0.00 H new ATOM 0 HG13 ILE B 16 15.100 -0.896 -9.489 1.00 0.00 H new ATOM 0 HG21 ILE B 16 17.530 -0.317 -8.732 1.00 0.00 H new ATOM 0 HG22 ILE B 16 18.105 -1.047 -7.214 1.00 0.00 H new ATOM 0 HG23 ILE B 16 18.023 -2.027 -8.697 1.00 0.00 H new ATOM 0 HD11 ILE B 16 15.102 -2.901 -10.854 1.00 0.00 H new ATOM 0 HD12 ILE B 16 16.764 -2.444 -10.413 1.00 0.00 H new ATOM 0 HD13 ILE B 16 15.962 -3.792 -9.575 1.00 0.00 H new ATOM 765 N THR B 17 16.526 -1.671 -4.969 1.00 0.00 N ATOM 766 CA THR B 17 17.118 -1.233 -3.748 1.00 0.00 C ATOM 767 C THR B 17 16.348 -1.846 -2.608 1.00 0.00 C ATOM 768 O THR B 17 16.386 -1.363 -1.476 1.00 0.00 O ATOM 769 CB THR B 17 17.148 0.288 -3.722 1.00 0.00 C ATOM 770 OG1 THR B 17 16.050 0.831 -3.014 1.00 0.00 O ATOM 771 CG2 THR B 17 17.171 0.829 -5.133 1.00 0.00 C ATOM 0 H THR B 17 15.621 -1.241 -5.160 1.00 0.00 H new ATOM 0 HA THR B 17 18.154 -1.559 -3.654 1.00 0.00 H new ATOM 0 HB THR B 17 18.056 0.588 -3.198 1.00 0.00 H new ATOM 0 HG1 THR B 17 16.362 1.553 -2.430 1.00 0.00 H new ATOM 0 HG21 THR B 17 17.192 1.918 -5.105 1.00 0.00 H new ATOM 0 HG22 THR B 17 18.058 0.462 -5.649 1.00 0.00 H new ATOM 0 HG23 THR B 17 16.279 0.497 -5.664 1.00 0.00 H new ATOM 779 N GLY B 18 15.615 -2.916 -2.977 1.00 0.00 N ATOM 780 CA GLY B 18 14.734 -3.631 -2.077 1.00 0.00 C ATOM 781 C GLY B 18 14.241 -2.750 -0.964 1.00 0.00 C ATOM 782 O GLY B 18 14.161 -3.174 0.190 1.00 0.00 O ATOM 0 H GLY B 18 15.630 -3.300 -3.922 1.00 0.00 H new ATOM 0 HA2 GLY B 18 13.883 -4.022 -2.635 1.00 0.00 H new ATOM 0 HA3 GLY B 18 15.261 -4.488 -1.657 1.00 0.00 H new ATOM 786 N LYS B 19 13.945 -1.495 -1.308 1.00 0.00 N ATOM 787 CA LYS B 19 13.486 -0.545 -0.318 1.00 0.00 C ATOM 788 C LYS B 19 12.042 -0.124 -0.570 1.00 0.00 C ATOM 789 O LYS B 19 11.440 -0.481 -1.582 1.00 0.00 O ATOM 790 CB LYS B 19 14.445 0.633 -0.262 1.00 0.00 C ATOM 791 CG LYS B 19 14.054 1.749 -1.175 1.00 0.00 C ATOM 792 CD LYS B 19 14.519 3.104 -0.661 1.00 0.00 C ATOM 793 CE LYS B 19 13.481 3.740 0.251 1.00 0.00 C ATOM 794 NZ LYS B 19 13.956 5.030 0.826 1.00 0.00 N ATOM 0 H LYS B 19 14.017 -1.125 -2.256 1.00 0.00 H new ATOM 0 HA LYS B 19 13.484 -1.021 0.663 1.00 0.00 H new ATOM 0 HB2 LYS B 19 14.492 1.007 0.761 1.00 0.00 H new ATOM 0 HB3 LYS B 19 15.447 0.292 -0.523 1.00 0.00 H new ATOM 0 HG2 LYS B 19 14.478 1.573 -2.164 1.00 0.00 H new ATOM 0 HG3 LYS B 19 12.970 1.759 -1.290 1.00 0.00 H new ATOM 0 HD2 LYS B 19 15.458 2.986 -0.119 1.00 0.00 H new ATOM 0 HD3 LYS B 19 14.718 3.765 -1.504 1.00 0.00 H new ATOM 0 HE2 LYS B 19 12.562 3.910 -0.310 1.00 0.00 H new ATOM 0 HE3 LYS B 19 13.238 3.051 1.060 1.00 0.00 H new ATOM 0 HZ1 LYS B 19 13.218 5.429 1.441 1.00 0.00 H new ATOM 0 HZ2 LYS B 19 14.819 4.865 1.383 1.00 0.00 H new ATOM 0 HZ3 LYS B 19 14.163 5.698 0.056 1.00 0.00 H new ATOM 808 N ARG B 20 11.469 0.582 0.390 1.00 0.00 N ATOM 809 CA ARG B 20 10.076 0.993 0.288 1.00 0.00 C ATOM 810 C ARG B 20 9.861 2.493 0.394 1.00 0.00 C ATOM 811 O ARG B 20 10.580 3.205 1.097 1.00 0.00 O ATOM 812 CB ARG B 20 9.263 0.284 1.367 1.00 0.00 C ATOM 813 CG ARG B 20 9.439 0.874 2.759 1.00 0.00 C ATOM 814 CD ARG B 20 8.771 0.012 3.821 1.00 0.00 C ATOM 815 NE ARG B 20 9.679 -1.004 4.356 1.00 0.00 N ATOM 816 CZ ARG B 20 9.763 -2.259 3.899 1.00 0.00 C ATOM 817 NH1 ARG B 20 8.996 -2.669 2.891 1.00 0.00 N ATOM 818 NH2 ARG B 20 10.621 -3.107 4.455 1.00 0.00 N ATOM 0 H ARG B 20 11.941 0.881 1.243 1.00 0.00 H new ATOM 0 HA ARG B 20 9.743 0.710 -0.710 1.00 0.00 H new ATOM 0 HB2 ARG B 20 8.208 0.323 1.097 1.00 0.00 H new ATOM 0 HB3 ARG B 20 9.548 -0.768 1.390 1.00 0.00 H new ATOM 0 HG2 ARG B 20 10.502 0.970 2.983 1.00 0.00 H new ATOM 0 HG3 ARG B 20 9.016 1.878 2.785 1.00 0.00 H new ATOM 0 HD2 ARG B 20 8.419 0.647 4.634 1.00 0.00 H new ATOM 0 HD3 ARG B 20 7.894 -0.475 3.394 1.00 0.00 H new ATOM 0 HE ARG B 20 10.289 -0.737 5.129 1.00 0.00 H new ATOM 0 HH11 ARG B 20 8.335 -2.024 2.458 1.00 0.00 H new ATOM 0 HH12 ARG B 20 9.069 -3.628 2.552 1.00 0.00 H new ATOM 0 HH21 ARG B 20 11.213 -2.801 5.227 1.00 0.00 H new ATOM 0 HH22 ARG B 20 10.688 -4.064 4.110 1.00 0.00 H new ATOM 832 N GLN B 21 8.816 2.941 -0.298 1.00 0.00 N ATOM 833 CA GLN B 21 8.411 4.336 -0.296 1.00 0.00 C ATOM 834 C GLN B 21 6.903 4.439 -0.432 1.00 0.00 C ATOM 835 O GLN B 21 6.307 3.714 -1.229 1.00 0.00 O ATOM 836 CB GLN B 21 9.012 5.120 -1.439 1.00 0.00 C ATOM 837 CG GLN B 21 9.713 4.292 -2.454 1.00 0.00 C ATOM 838 CD GLN B 21 10.291 5.100 -3.601 1.00 0.00 C ATOM 839 OE1 GLN B 21 9.471 5.392 -4.605 1.00 0.00 O flip ATOM 840 NE2 GLN B 21 11.463 5.477 -3.575 1.00 0.00 N flip ATOM 0 H GLN B 21 8.227 2.341 -0.876 1.00 0.00 H new ATOM 0 HA GLN B 21 8.764 4.752 0.648 1.00 0.00 H new ATOM 0 HB2 GLN B 21 8.220 5.683 -1.932 1.00 0.00 H new ATOM 0 HB3 GLN B 21 9.715 5.847 -1.034 1.00 0.00 H new ATOM 0 HG2 GLN B 21 10.517 3.740 -1.968 1.00 0.00 H new ATOM 0 HG3 GLN B 21 9.016 3.555 -2.854 1.00 0.00 H new ATOM 0 HE21 GLN B 21 12.060 5.232 -2.785 1.00 0.00 H new ATOM 0 HE22 GLN B 21 11.836 6.035 -4.343 1.00 0.00 H new ATOM 849 N PHE B 22 6.286 5.368 0.283 1.00 0.00 N ATOM 850 CA PHE B 22 4.841 5.556 0.139 1.00 0.00 C ATOM 851 C PHE B 22 4.562 6.115 -1.265 1.00 0.00 C ATOM 852 O PHE B 22 3.502 5.877 -1.847 1.00 0.00 O ATOM 853 CB PHE B 22 4.259 6.476 1.224 1.00 0.00 C ATOM 854 CG PHE B 22 3.661 5.720 2.379 1.00 0.00 C ATOM 855 CD1 PHE B 22 4.324 4.628 2.937 1.00 0.00 C ATOM 856 CD2 PHE B 22 2.428 6.091 2.911 1.00 0.00 C ATOM 857 CE1 PHE B 22 3.773 3.930 3.993 1.00 0.00 C ATOM 858 CE2 PHE B 22 1.874 5.393 3.968 1.00 0.00 C ATOM 859 CZ PHE B 22 2.549 4.314 4.506 1.00 0.00 C ATOM 0 H PHE B 22 6.742 5.989 0.951 1.00 0.00 H new ATOM 0 HA PHE B 22 4.348 4.592 0.265 1.00 0.00 H new ATOM 0 HB2 PHE B 22 5.046 7.133 1.595 1.00 0.00 H new ATOM 0 HB3 PHE B 22 3.495 7.114 0.780 1.00 0.00 H new ATOM 0 HD1 PHE B 22 5.281 4.324 2.538 1.00 0.00 H new ATOM 0 HD2 PHE B 22 1.898 6.934 2.493 1.00 0.00 H new ATOM 0 HE1 PHE B 22 4.297 3.086 4.417 1.00 0.00 H new ATOM 0 HE2 PHE B 22 0.917 5.690 4.372 1.00 0.00 H new ATOM 0 HZ PHE B 22 2.118 3.768 5.332 1.00 0.00 H new ATOM 869 N GLU B 23 5.569 6.821 -1.808 1.00 0.00 N ATOM 870 CA GLU B 23 5.544 7.392 -3.141 1.00 0.00 C ATOM 871 C GLU B 23 5.252 6.347 -4.164 1.00 0.00 C ATOM 872 O GLU B 23 5.279 5.161 -3.870 1.00 0.00 O ATOM 873 CB GLU B 23 6.905 8.028 -3.427 1.00 0.00 C ATOM 874 CG GLU B 23 7.534 7.568 -4.720 1.00 0.00 C ATOM 875 CD GLU B 23 8.959 8.069 -4.905 1.00 0.00 C ATOM 876 OE1 GLU B 23 9.663 8.274 -3.891 1.00 0.00 O ATOM 877 OE2 GLU B 23 9.372 8.253 -6.069 1.00 0.00 O ATOM 0 H GLU B 23 6.439 7.008 -1.309 1.00 0.00 H new ATOM 0 HA GLU B 23 4.756 8.143 -3.192 1.00 0.00 H new ATOM 0 HB2 GLU B 23 6.790 9.112 -3.455 1.00 0.00 H new ATOM 0 HB3 GLU B 23 7.582 7.800 -2.604 1.00 0.00 H new ATOM 0 HG2 GLU B 23 7.532 6.478 -4.750 1.00 0.00 H new ATOM 0 HG3 GLU B 23 6.924 7.911 -5.556 1.00 0.00 H new ATOM 884 N ARG B 24 4.936 6.817 -5.359 1.00 0.00 N ATOM 885 CA ARG B 24 4.591 5.928 -6.446 1.00 0.00 C ATOM 886 C ARG B 24 5.671 5.738 -7.552 1.00 0.00 C ATOM 887 O ARG B 24 5.629 6.314 -8.639 1.00 0.00 O ATOM 888 CB ARG B 24 3.227 6.320 -6.990 1.00 0.00 C ATOM 889 CG ARG B 24 3.097 6.131 -8.460 1.00 0.00 C ATOM 890 CD ARG B 24 1.657 5.881 -8.868 1.00 0.00 C ATOM 891 NE ARG B 24 1.539 4.855 -9.898 1.00 0.00 N ATOM 892 CZ ARG B 24 1.714 5.075 -11.205 1.00 0.00 C ATOM 893 NH1 ARG B 24 2.048 6.285 -11.649 1.00 0.00 N ATOM 894 NH2 ARG B 24 1.559 4.078 -12.070 1.00 0.00 N ATOM 0 H ARG B 24 4.912 7.809 -5.597 1.00 0.00 H new ATOM 0 HA ARG B 24 4.545 4.924 -6.023 1.00 0.00 H new ATOM 0 HB2 ARG B 24 2.461 5.730 -6.487 1.00 0.00 H new ATOM 0 HB3 ARG B 24 3.035 7.365 -6.748 1.00 0.00 H new ATOM 0 HG2 ARG B 24 3.473 7.015 -8.975 1.00 0.00 H new ATOM 0 HG3 ARG B 24 3.716 5.291 -8.775 1.00 0.00 H new ATOM 0 HD2 ARG B 24 1.082 5.580 -7.992 1.00 0.00 H new ATOM 0 HD3 ARG B 24 1.220 6.810 -9.233 1.00 0.00 H new ATOM 0 HE ARG B 24 1.308 3.907 -9.601 1.00 0.00 H new ATOM 0 HH11 ARG B 24 2.172 7.054 -10.990 1.00 0.00 H new ATOM 0 HH12 ARG B 24 2.179 6.443 -12.648 1.00 0.00 H new ATOM 0 HH21 ARG B 24 1.307 3.148 -11.736 1.00 0.00 H new ATOM 0 HH22 ARG B 24 1.692 4.243 -13.068 1.00 0.00 H new ATOM 908 N PRO B 25 6.648 4.885 -7.207 1.00 0.00 N ATOM 909 CA PRO B 25 7.803 4.442 -8.019 1.00 0.00 C ATOM 910 C PRO B 25 7.643 3.098 -8.786 1.00 0.00 C ATOM 911 O PRO B 25 8.359 2.814 -9.728 1.00 0.00 O ATOM 912 CB PRO B 25 8.762 4.143 -6.994 1.00 0.00 C ATOM 913 CG PRO B 25 7.973 3.493 -5.951 1.00 0.00 C ATOM 914 CD PRO B 25 6.717 4.310 -5.893 1.00 0.00 C ATOM 0 HA PRO B 25 8.014 5.200 -8.774 1.00 0.00 H new ATOM 0 HB2 PRO B 25 9.551 3.488 -7.364 1.00 0.00 H new ATOM 0 HB3 PRO B 25 9.246 5.047 -6.624 1.00 0.00 H new ATOM 0 HG2 PRO B 25 7.763 2.452 -6.198 1.00 0.00 H new ATOM 0 HG3 PRO B 25 8.496 3.494 -4.994 1.00 0.00 H new ATOM 0 HD2 PRO B 25 5.844 3.694 -5.675 1.00 0.00 H new ATOM 0 HD3 PRO B 25 6.768 5.076 -5.119 1.00 0.00 H new ATOM 922 N SER B 26 6.727 2.304 -8.284 1.00 0.00 N ATOM 923 CA SER B 26 6.289 0.884 -8.729 1.00 0.00 C ATOM 924 C SER B 26 6.678 0.370 -10.112 1.00 0.00 C ATOM 925 O SER B 26 6.475 -0.800 -10.423 1.00 0.00 O ATOM 926 CB SER B 26 4.810 0.745 -8.594 1.00 0.00 C ATOM 927 OG SER B 26 4.219 -0.215 -9.475 1.00 0.00 O ATOM 0 H SER B 26 6.184 2.608 -7.476 1.00 0.00 H new ATOM 0 HA SER B 26 6.872 0.261 -8.050 1.00 0.00 H new ATOM 0 HB2 SER B 26 4.577 0.467 -7.566 1.00 0.00 H new ATOM 0 HB3 SER B 26 4.349 1.716 -8.774 1.00 0.00 H new ATOM 0 HG SER B 26 4.893 -0.877 -9.737 1.00 0.00 H new ATOM 933 N ASP B 27 7.201 1.214 -10.897 1.00 0.00 N ATOM 934 CA ASP B 27 7.647 0.884 -12.236 1.00 0.00 C ATOM 935 C ASP B 27 6.495 0.630 -13.222 1.00 0.00 C ATOM 936 O ASP B 27 5.471 0.040 -12.815 1.00 0.00 O ATOM 937 CB ASP B 27 8.550 -0.312 -12.103 1.00 0.00 C ATOM 938 CG ASP B 27 8.209 -1.470 -13.027 1.00 0.00 C ATOM 939 OD1 ASP B 27 8.683 -1.463 -14.183 1.00 0.00 O ATOM 940 OD2 ASP B 27 7.470 -2.380 -12.597 1.00 0.00 O ATOM 941 OXT ASP B 27 6.635 1.023 -14.399 1.00 0.00 O ATOM 0 H ASP B 27 7.348 2.192 -10.646 1.00 0.00 H new ATOM 0 HA ASP B 27 8.177 1.734 -12.666 1.00 0.00 H new ATOM 0 HB2 ASP B 27 9.576 0.001 -12.298 1.00 0.00 H new ATOM 0 HB3 ASP B 27 8.514 -0.665 -11.072 1.00 0.00 H new