USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 389 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -147:sc= -0.796 (180deg=-2.85!) USER MOD Single : A 9 CYS SG : rot -170:sc= -0.0121 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 1 LYS N :NH3+ -159:sc=-0.000471 (180deg=-0.34) USER MOD Single : B 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 2 TYR OH : rot 180:sc= 0 USER MOD Single : B 5 THR OG1 : rot -160:sc= -0.546 USER MOD Single : B 6 THR OG1 : rot 162:sc= 0.121 USER MOD Single : B 8 HIS : no HD1:sc= -2.12 K(o=-2.1,f=-3.3) USER MOD Single : B 9 ASN : amide:sc= -1.41 K(o=-1.4,f=-2.4!) USER MOD Single : B 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 THR OG1 : rot 180:sc= -0.0623 USER MOD Single : B 16 HIS : no HD1:sc= -0.188 X(o=-0.19,f=-0.014) USER MOD Single : B 22 ASN : amide:sc= -1.8 X(o=-1.8,f=-1.3) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 4.263 -1.168 -2.348 1.00 13.41 N ATOM 18 CA ALA A 2 5.553 -0.699 -1.859 1.00 52.42 C ATOM 19 C ALA A 2 6.397 -0.128 -2.994 1.00 41.15 C ATOM 20 O ALA A 2 7.366 -0.747 -3.431 1.00 74.40 O ATOM 21 CB ALA A 2 6.297 -1.832 -1.166 1.00 54.34 C ATOM 0 HA ALA A 2 5.372 0.099 -1.139 1.00 52.42 H new ATOM 0 HB1 ALA A 2 7.259 -1.468 -0.805 1.00 54.34 H new ATOM 0 HB2 ALA A 2 5.707 -2.193 -0.324 1.00 54.34 H new ATOM 0 HB3 ALA A 2 6.458 -2.647 -1.872 1.00 54.34 H new ATOM 27 N ARG A 3 6.019 1.055 -3.467 1.00 33.15 N ATOM 28 CA ARG A 3 6.740 1.709 -4.553 1.00 73.43 C ATOM 29 C ARG A 3 7.354 3.025 -4.083 1.00 31.15 C ATOM 30 O ARG A 3 8.244 3.572 -4.733 1.00 61.11 O ATOM 31 CB ARG A 3 5.803 1.963 -5.735 1.00 33.51 C ATOM 32 CG ARG A 3 4.567 1.079 -5.734 1.00 73.33 C ATOM 33 CD ARG A 3 4.933 -0.389 -5.900 1.00 73.42 C ATOM 34 NE ARG A 3 4.797 -0.833 -7.284 1.00 32.31 N ATOM 35 CZ ARG A 3 3.628 -0.975 -7.899 1.00 75.45 C ATOM 36 NH1 ARG A 3 2.500 -0.707 -7.256 1.00 3.43 N ATOM 37 NH2 ARG A 3 3.586 -1.384 -9.161 1.00 72.11 N ATOM 0 H ARG A 3 5.218 1.580 -3.116 1.00 33.15 H new ATOM 0 HA ARG A 3 7.545 1.047 -4.873 1.00 73.43 H new ATOM 0 HB2 ARG A 3 5.492 3.008 -5.723 1.00 33.51 H new ATOM 0 HB3 ARG A 3 6.352 1.804 -6.663 1.00 33.51 H new ATOM 0 HG2 ARG A 3 4.021 1.216 -4.801 1.00 73.33 H new ATOM 0 HG3 ARG A 3 3.900 1.383 -6.541 1.00 73.33 H new ATOM 0 HD2 ARG A 3 5.959 -0.547 -5.568 1.00 73.42 H new ATOM 0 HD3 ARG A 3 4.294 -0.997 -5.260 1.00 73.42 H new ATOM 0 HE ARG A 3 5.646 -1.046 -7.808 1.00 32.31 H new ATOM 0 HH11 ARG A 3 2.528 -0.391 -6.287 1.00 3.43 H new ATOM 0 HH12 ARG A 3 1.604 -0.817 -7.731 1.00 3.43 H new ATOM 0 HH21 ARG A 3 4.452 -1.590 -9.660 1.00 72.11 H new ATOM 0 HH22 ARG A 3 2.688 -1.493 -9.632 1.00 72.11 H new ATOM 51 N GLY A 4 6.870 3.527 -2.951 1.00 70.31 N ATOM 52 CA GLY A 4 7.381 4.775 -2.415 1.00 10.21 C ATOM 53 C GLY A 4 8.737 4.610 -1.758 1.00 52.02 C ATOM 54 O GLY A 4 9.399 5.596 -1.431 1.00 44.44 O ATOM 0 H GLY A 4 6.133 3.092 -2.396 1.00 70.31 H new ATOM 0 HA2 GLY A 4 7.456 5.508 -3.218 1.00 10.21 H new ATOM 0 HA3 GLY A 4 6.673 5.171 -1.687 1.00 10.21 H new ATOM 58 N TRP A 5 9.151 3.364 -1.564 1.00 61.33 N ATOM 59 CA TRP A 5 10.438 3.074 -0.939 1.00 33.41 C ATOM 60 C TRP A 5 11.348 2.313 -1.896 1.00 33.12 C ATOM 61 O TRP A 5 12.525 2.097 -1.608 1.00 2.53 O ATOM 62 CB TRP A 5 10.234 2.266 0.344 1.00 62.22 C ATOM 63 CG TRP A 5 9.978 3.119 1.549 1.00 72.32 C ATOM 64 CD1 TRP A 5 9.692 4.454 1.562 1.00 13.45 C ATOM 65 CD2 TRP A 5 9.987 2.695 2.916 1.00 42.33 C ATOM 66 NE1 TRP A 5 9.521 4.886 2.856 1.00 43.43 N ATOM 67 CE2 TRP A 5 9.697 3.825 3.705 1.00 61.12 C ATOM 68 CE3 TRP A 5 10.209 1.470 3.551 1.00 73.12 C ATOM 69 CZ2 TRP A 5 9.626 3.765 5.095 1.00 3.41 C ATOM 70 CZ3 TRP A 5 10.139 1.411 4.930 1.00 2.35 C ATOM 71 CH2 TRP A 5 9.848 2.553 5.690 1.00 51.44 C ATOM 0 H TRP A 5 8.615 2.538 -1.830 1.00 61.33 H new ATOM 0 HA TRP A 5 10.916 4.022 -0.690 1.00 33.41 H new ATOM 0 HB2 TRP A 5 9.395 1.584 0.206 1.00 62.22 H new ATOM 0 HB3 TRP A 5 11.117 1.653 0.523 1.00 62.22 H new ATOM 0 HD1 TRP A 5 9.612 5.079 0.685 1.00 13.45 H new ATOM 0 HE1 TRP A 5 9.299 5.841 3.138 1.00 43.43 H new ATOM 0 HE3 TRP A 5 10.431 0.585 2.974 1.00 73.12 H new ATOM 0 HZ2 TRP A 5 9.404 4.644 5.682 1.00 3.41 H new ATOM 0 HZ3 TRP A 5 10.311 0.470 5.431 1.00 2.35 H new ATOM 0 HH2 TRP A 5 9.798 2.474 6.766 1.00 51.44 H new ATOM 82 N LYS A 6 10.796 1.908 -3.035 1.00 3.24 N ATOM 83 CA LYS A 6 11.559 1.172 -4.035 1.00 74.20 C ATOM 84 C LYS A 6 11.642 1.955 -5.341 1.00 31.32 C ATOM 85 O LYS A 6 12.712 2.074 -5.938 1.00 13.24 O ATOM 86 CB LYS A 6 10.921 -0.196 -4.288 1.00 2.44 C ATOM 87 CG LYS A 6 11.391 -0.859 -5.572 1.00 34.54 C ATOM 88 CD LYS A 6 10.343 -0.759 -6.667 1.00 53.31 C ATOM 89 CE LYS A 6 10.209 -2.067 -7.431 1.00 14.41 C ATOM 90 NZ LYS A 6 11.436 -2.378 -8.217 1.00 55.14 N ATOM 0 H LYS A 6 9.823 2.077 -3.288 1.00 3.24 H new ATOM 0 HA LYS A 6 12.570 1.030 -3.652 1.00 74.20 H new ATOM 0 HB2 LYS A 6 11.144 -0.853 -3.447 1.00 2.44 H new ATOM 0 HB3 LYS A 6 9.838 -0.081 -4.324 1.00 2.44 H new ATOM 0 HG2 LYS A 6 12.315 -0.389 -5.908 1.00 34.54 H new ATOM 0 HG3 LYS A 6 11.618 -1.907 -5.379 1.00 34.54 H new ATOM 0 HD2 LYS A 6 9.381 -0.492 -6.229 1.00 53.31 H new ATOM 0 HD3 LYS A 6 10.611 0.041 -7.357 1.00 53.31 H new ATOM 0 HE2 LYS A 6 10.011 -2.878 -6.730 1.00 14.41 H new ATOM 0 HE3 LYS A 6 9.352 -2.009 -8.102 1.00 14.41 H new ATOM 0 HZ1 LYS A 6 11.305 -3.277 -8.723 1.00 55.14 H new ATOM 0 HZ2 LYS A 6 11.611 -1.616 -8.903 1.00 55.14 H new ATOM 0 HZ3 LYS A 6 12.249 -2.458 -7.574 1.00 55.14 H new ATOM 104 N ARG A 7 10.506 2.488 -5.779 1.00 32.10 N ATOM 105 CA ARG A 7 10.451 3.261 -7.014 1.00 51.12 C ATOM 106 C ARG A 7 10.775 4.729 -6.753 1.00 71.40 C ATOM 107 O ARG A 7 11.676 5.297 -7.369 1.00 64.12 O ATOM 108 CB ARG A 7 9.068 3.139 -7.655 1.00 61.24 C ATOM 109 CG ARG A 7 8.906 3.972 -8.917 1.00 52.05 C ATOM 110 CD ARG A 7 8.109 5.240 -8.649 1.00 72.13 C ATOM 111 NE ARG A 7 6.829 5.241 -9.353 1.00 54.44 N ATOM 112 CZ ARG A 7 6.706 5.482 -10.653 1.00 23.54 C ATOM 113 NH1 ARG A 7 7.779 5.741 -11.387 1.00 13.44 N ATOM 114 NH2 ARG A 7 5.507 5.466 -11.221 1.00 31.51 N ATOM 0 H ARG A 7 9.611 2.399 -5.297 1.00 32.10 H new ATOM 0 HA ARG A 7 11.198 2.859 -7.698 1.00 51.12 H new ATOM 0 HB2 ARG A 7 8.878 2.092 -7.894 1.00 61.24 H new ATOM 0 HB3 ARG A 7 8.313 3.442 -6.930 1.00 61.24 H new ATOM 0 HG2 ARG A 7 9.888 4.235 -9.310 1.00 52.05 H new ATOM 0 HG3 ARG A 7 8.404 3.381 -9.683 1.00 52.05 H new ATOM 0 HD2 ARG A 7 7.934 5.338 -7.578 1.00 72.13 H new ATOM 0 HD3 ARG A 7 8.693 6.107 -8.957 1.00 72.13 H new ATOM 0 HE ARG A 7 5.984 5.046 -8.817 1.00 54.44 H new ATOM 0 HH11 ARG A 7 8.702 5.756 -10.953 1.00 13.44 H new ATOM 0 HH12 ARG A 7 7.681 5.926 -12.385 1.00 13.44 H new ATOM 0 HH21 ARG A 7 4.679 5.269 -10.659 1.00 31.51 H new ATOM 0 HH22 ARG A 7 5.413 5.651 -12.220 1.00 31.51 H new ATOM 128 N LYS A 8 10.032 5.338 -5.834 1.00 52.25 N ATOM 129 CA LYS A 8 10.239 6.740 -5.489 1.00 52.20 C ATOM 130 C LYS A 8 11.712 7.019 -5.208 1.00 54.05 C ATOM 131 O LYS A 8 12.409 7.613 -6.031 1.00 5.32 O ATOM 132 CB LYS A 8 9.396 7.115 -4.269 1.00 32.22 C ATOM 133 CG LYS A 8 7.991 7.574 -4.619 1.00 51.41 C ATOM 134 CD LYS A 8 8.011 8.837 -5.465 1.00 1.11 C ATOM 135 CE LYS A 8 6.619 9.433 -5.609 1.00 32.10 C ATOM 136 NZ LYS A 8 6.600 10.571 -6.570 1.00 63.32 N ATOM 0 H LYS A 8 9.281 4.883 -5.315 1.00 52.25 H new ATOM 0 HA LYS A 8 9.928 7.348 -6.339 1.00 52.20 H new ATOM 0 HB2 LYS A 8 9.333 6.254 -3.603 1.00 32.22 H new ATOM 0 HB3 LYS A 8 9.902 7.908 -3.718 1.00 32.22 H new ATOM 0 HG2 LYS A 8 7.472 6.782 -5.159 1.00 51.41 H new ATOM 0 HG3 LYS A 8 7.428 7.757 -3.704 1.00 51.41 H new ATOM 0 HD2 LYS A 8 8.677 9.570 -5.010 1.00 1.11 H new ATOM 0 HD3 LYS A 8 8.414 8.609 -6.452 1.00 1.11 H new ATOM 0 HE2 LYS A 8 5.927 8.662 -5.946 1.00 32.10 H new ATOM 0 HE3 LYS A 8 6.267 9.774 -4.635 1.00 32.10 H new ATOM 0 HZ1 LYS A 8 5.893 11.270 -6.266 1.00 63.32 H new ATOM 0 HZ2 LYS A 8 7.539 11.017 -6.598 1.00 63.32 H new ATOM 0 HZ3 LYS A 8 6.355 10.221 -7.518 1.00 63.32 H new ATOM 150 N CYS A 9 12.179 6.586 -4.043 1.00 13.33 N ATOM 151 CA CYS A 9 13.570 6.789 -3.653 1.00 75.22 C ATOM 152 C CYS A 9 14.265 5.454 -3.402 1.00 63.21 C ATOM 153 O CYS A 9 13.913 4.705 -2.491 1.00 2.11 O ATOM 154 CB CYS A 9 13.649 7.662 -2.399 1.00 51.45 C ATOM 155 SG CYS A 9 14.048 9.394 -2.730 1.00 72.55 S ATOM 0 H CYS A 9 11.615 6.092 -3.351 1.00 13.33 H new ATOM 0 HA CYS A 9 14.080 7.296 -4.472 1.00 75.22 H new ATOM 0 HB2 CYS A 9 12.694 7.614 -1.875 1.00 51.45 H new ATOM 0 HB3 CYS A 9 14.402 7.248 -1.728 1.00 51.45 H new ATOM 0 HG CYS A 9 14.298 10.004 -1.609 1.00 72.55 H new ATOM 161 N PRO A 10 15.274 5.147 -4.231 1.00 12.51 N ATOM 162 CA PRO A 10 16.039 3.902 -4.119 1.00 1.22 C ATOM 163 C PRO A 10 16.920 3.872 -2.875 1.00 55.43 C ATOM 164 O PRO A 10 18.034 3.346 -2.903 1.00 32.12 O ATOM 165 CB PRO A 10 16.901 3.900 -5.384 1.00 10.31 C ATOM 166 CG PRO A 10 17.036 5.337 -5.753 1.00 12.21 C ATOM 167 CD PRO A 10 15.747 5.994 -5.338 1.00 74.31 C ATOM 0 HA PRO A 10 15.389 3.032 -4.028 1.00 1.22 H new ATOM 0 HB2 PRO A 10 17.874 3.446 -5.199 1.00 10.31 H new ATOM 0 HB3 PRO A 10 16.429 3.329 -6.183 1.00 10.31 H new ATOM 0 HG2 PRO A 10 17.887 5.792 -5.246 1.00 12.21 H new ATOM 0 HG3 PRO A 10 17.205 5.451 -6.824 1.00 12.21 H new ATOM 0 HD2 PRO A 10 15.906 7.023 -5.017 1.00 74.31 H new ATOM 0 HD3 PRO A 10 15.029 6.023 -6.157 1.00 74.31 H new ATOM 175 N LEU A 11 16.416 4.438 -1.785 1.00 64.02 N ATOM 176 CA LEU A 11 17.157 4.475 -0.529 1.00 14.22 C ATOM 177 C LEU A 11 16.826 3.264 0.336 1.00 21.33 C ATOM 178 O LEU A 11 17.682 2.746 1.054 1.00 21.30 O ATOM 179 CB LEU A 11 16.842 5.763 0.235 1.00 11.33 C ATOM 180 CG LEU A 11 17.556 7.024 -0.253 1.00 2.44 C ATOM 181 CD1 LEU A 11 16.647 8.237 -0.124 1.00 43.10 C ATOM 182 CD2 LEU A 11 18.849 7.240 0.521 1.00 20.43 C ATOM 0 H LEU A 11 15.497 4.878 -1.745 1.00 64.02 H new ATOM 0 HA LEU A 11 18.221 4.450 -0.764 1.00 14.22 H new ATOM 0 HB2 LEU A 11 15.767 5.937 0.187 1.00 11.33 H new ATOM 0 HB3 LEU A 11 17.094 5.610 1.284 1.00 11.33 H new ATOM 0 HG LEU A 11 17.804 6.892 -1.306 1.00 2.44 H new ATOM 0 HD11 LEU A 11 17.173 9.125 -0.476 1.00 43.10 H new ATOM 0 HD12 LEU A 11 15.750 8.085 -0.724 1.00 43.10 H new ATOM 0 HD13 LEU A 11 16.366 8.372 0.921 1.00 43.10 H new ATOM 0 HD21 LEU A 11 19.343 8.142 0.160 1.00 20.43 H new ATOM 0 HD22 LEU A 11 18.624 7.350 1.582 1.00 20.43 H new ATOM 0 HD23 LEU A 11 19.507 6.383 0.376 1.00 20.43 H new ATOM 194 N PHE A 12 15.577 2.815 0.263 1.00 11.02 N ATOM 195 CA PHE A 12 15.131 1.663 1.038 1.00 34.33 C ATOM 196 C PHE A 12 15.107 0.404 0.176 1.00 45.21 C ATOM 197 O PHE A 12 15.350 -0.699 0.662 1.00 24.04 O ATOM 198 CB PHE A 12 13.742 1.922 1.623 1.00 13.34 C ATOM 199 CG PHE A 12 13.224 0.789 2.461 1.00 4.12 C ATOM 200 CD1 PHE A 12 13.347 0.817 3.841 1.00 2.30 C ATOM 201 CD2 PHE A 12 12.613 -0.305 1.869 1.00 65.34 C ATOM 202 CE1 PHE A 12 12.871 -0.224 4.615 1.00 11.25 C ATOM 203 CE2 PHE A 12 12.134 -1.349 2.638 1.00 3.54 C ATOM 204 CZ PHE A 12 12.265 -1.310 4.013 1.00 51.12 C ATOM 0 H PHE A 12 14.856 3.232 -0.325 1.00 11.02 H new ATOM 0 HA PHE A 12 15.837 1.510 1.854 1.00 34.33 H new ATOM 0 HB2 PHE A 12 13.775 2.827 2.230 1.00 13.34 H new ATOM 0 HB3 PHE A 12 13.043 2.110 0.808 1.00 13.34 H new ATOM 0 HD1 PHE A 12 13.821 1.663 4.317 1.00 2.30 H new ATOM 0 HD2 PHE A 12 12.510 -0.342 0.795 1.00 65.34 H new ATOM 0 HE1 PHE A 12 12.973 -0.189 5.690 1.00 11.25 H new ATOM 0 HE2 PHE A 12 11.658 -2.195 2.164 1.00 3.54 H new ATOM 0 HZ PHE A 12 11.895 -2.126 4.616 1.00 51.12 H new ATOM 214 N GLY A 13 14.810 0.579 -1.108 1.00 14.50 N ATOM 215 CA GLY A 13 14.758 -0.550 -2.017 1.00 33.21 C ATOM 216 C GLY A 13 16.128 -1.140 -2.289 1.00 74.54 C ATOM 217 O GLY A 13 16.646 -1.920 -1.490 1.00 14.33 O ATOM 0 H GLY A 13 14.605 1.483 -1.534 1.00 14.50 H new ATOM 0 HA2 GLY A 13 14.111 -1.320 -1.598 1.00 33.21 H new ATOM 0 HA3 GLY A 13 14.309 -0.234 -2.958 1.00 33.21 H new ATOM 221 N LYS A 14 16.715 -0.769 -3.421 1.00 41.12 N ATOM 222 CA LYS A 14 18.034 -1.266 -3.798 1.00 51.14 C ATOM 223 C LYS A 14 19.099 -0.775 -2.824 1.00 23.01 C ATOM 224 O LYS A 14 20.164 -1.378 -2.696 1.00 54.32 O ATOM 225 CB LYS A 14 18.383 -0.819 -5.219 1.00 62.33 C ATOM 226 CG LYS A 14 18.398 0.689 -5.397 1.00 44.41 C ATOM 227 CD LYS A 14 19.799 1.255 -5.239 1.00 60.34 C ATOM 228 CE LYS A 14 20.650 0.991 -6.471 1.00 14.15 C ATOM 229 NZ LYS A 14 20.549 2.100 -7.461 1.00 25.52 N ATOM 0 H LYS A 14 16.299 -0.126 -4.094 1.00 41.12 H new ATOM 0 HA LYS A 14 18.008 -2.355 -3.762 1.00 51.14 H new ATOM 0 HB2 LYS A 14 19.362 -1.217 -5.486 1.00 62.33 H new ATOM 0 HB3 LYS A 14 17.663 -1.251 -5.914 1.00 62.33 H new ATOM 0 HG2 LYS A 14 18.011 0.944 -6.384 1.00 44.41 H new ATOM 0 HG3 LYS A 14 17.734 1.149 -4.665 1.00 44.41 H new ATOM 0 HD2 LYS A 14 19.741 2.329 -5.059 1.00 60.34 H new ATOM 0 HD3 LYS A 14 20.275 0.811 -4.365 1.00 60.34 H new ATOM 0 HE2 LYS A 14 21.691 0.863 -6.173 1.00 14.15 H new ATOM 0 HE3 LYS A 14 20.335 0.058 -6.937 1.00 14.15 H new ATOM 0 HZ1 LYS A 14 21.143 1.883 -8.287 1.00 25.52 H new ATOM 0 HZ2 LYS A 14 19.560 2.206 -7.764 1.00 25.52 H new ATOM 0 HZ3 LYS A 14 20.874 2.986 -7.024 1.00 25.52 H new ATOM 243 N GLY A 15 18.805 0.324 -2.136 1.00 20.24 N ATOM 244 CA GLY A 15 19.747 0.877 -1.180 1.00 62.31 C ATOM 245 C GLY A 15 20.116 -0.112 -0.092 1.00 61.43 C ATOM 246 O GLY A 15 21.239 -0.102 0.411 1.00 13.30 O ATOM 0 H GLY A 15 17.931 0.842 -2.224 1.00 20.24 H new ATOM 0 HA2 GLY A 15 20.650 1.190 -1.704 1.00 62.31 H new ATOM 0 HA3 GLY A 15 19.317 1.769 -0.725 1.00 62.31 H new ATOM 250 N GLY A 16 19.167 -0.968 0.275 1.00 32.43 N ATOM 251 CA GLY A 16 19.418 -1.954 1.310 1.00 50.35 C ATOM 252 C GLY A 16 19.823 -3.300 0.742 1.00 62.11 C ATOM 253 O GLY A 16 20.998 -3.665 0.772 1.00 73.03 O ATOM 0 H GLY A 16 18.229 -0.996 -0.126 1.00 32.43 H new ATOM 0 HA2 GLY A 16 20.205 -1.590 1.971 1.00 50.35 H new ATOM 0 HA3 GLY A 16 18.521 -2.074 1.918 1.00 50.35 H new ATOM 258 N LYS B 1 18.692 3.674 5.412 1.00 31.34 N ATOM 259 CA LYS B 1 18.206 4.915 4.822 1.00 44.14 C ATOM 260 C LYS B 1 16.731 4.799 4.451 1.00 65.23 C ATOM 261 O LYS B 1 16.391 4.456 3.318 1.00 5.03 O ATOM 262 CB LYS B 1 19.028 5.271 3.582 1.00 44.12 C ATOM 263 CG LYS B 1 20.529 5.228 3.814 1.00 74.30 C ATOM 264 CD LYS B 1 21.243 6.333 3.056 1.00 52.42 C ATOM 265 CE LYS B 1 22.686 6.479 3.511 1.00 64.04 C ATOM 266 NZ LYS B 1 23.647 6.227 2.400 1.00 31.23 N ATOM 0 H1 LYS B 1 19.549 3.867 5.969 1.00 31.34 H new ATOM 0 H2 LYS B 1 17.959 3.274 6.032 1.00 31.34 H new ATOM 0 H3 LYS B 1 18.915 2.995 4.657 1.00 31.34 H new ATOM 0 HA LYS B 1 18.316 5.707 5.562 1.00 44.14 H new ATOM 0 HB2 LYS B 1 18.773 4.581 2.777 1.00 44.12 H new ATOM 0 HB3 LYS B 1 18.749 6.270 3.246 1.00 44.12 H new ATOM 0 HG2 LYS B 1 20.736 5.324 4.880 1.00 74.30 H new ATOM 0 HG3 LYS B 1 20.919 4.260 3.500 1.00 74.30 H new ATOM 0 HD2 LYS B 1 21.217 6.118 1.988 1.00 52.42 H new ATOM 0 HD3 LYS B 1 20.717 7.276 3.204 1.00 52.42 H new ATOM 0 HE2 LYS B 1 22.842 7.483 3.906 1.00 64.04 H new ATOM 0 HE3 LYS B 1 22.882 5.782 4.326 1.00 64.04 H new ATOM 0 HZ1 LYS B 1 24.620 6.336 2.751 1.00 31.23 H new ATOM 0 HZ2 LYS B 1 23.515 5.260 2.040 1.00 31.23 H new ATOM 0 HZ3 LYS B 1 23.477 6.908 1.633 1.00 31.23 H new ATOM 280 N TYR B 2 15.859 5.087 5.410 1.00 75.14 N ATOM 281 CA TYR B 2 14.420 5.015 5.183 1.00 71.03 C ATOM 282 C TYR B 2 13.785 6.400 5.264 1.00 30.14 C ATOM 283 O TYR B 2 12.942 6.756 4.442 1.00 43.21 O ATOM 284 CB TYR B 2 13.769 4.082 6.206 1.00 75.24 C ATOM 285 CG TYR B 2 14.414 4.136 7.573 1.00 1.33 C ATOM 286 CD1 TYR B 2 15.453 3.277 7.906 1.00 52.52 C ATOM 287 CD2 TYR B 2 13.983 5.047 8.531 1.00 53.11 C ATOM 288 CE1 TYR B 2 16.045 3.322 9.153 1.00 52.33 C ATOM 289 CE2 TYR B 2 14.571 5.100 9.780 1.00 53.34 C ATOM 290 CZ TYR B 2 15.601 4.235 10.086 1.00 54.44 C ATOM 291 OH TYR B 2 16.188 4.285 11.330 1.00 12.44 O ATOM 0 H TYR B 2 16.123 5.373 6.353 1.00 75.14 H new ATOM 0 HA TYR B 2 14.255 4.618 4.181 1.00 71.03 H new ATOM 0 HB2 TYR B 2 12.714 4.340 6.301 1.00 75.24 H new ATOM 0 HB3 TYR B 2 13.814 3.059 5.832 1.00 75.24 H new ATOM 0 HD1 TYR B 2 15.804 2.561 7.177 1.00 52.52 H new ATOM 0 HD2 TYR B 2 13.175 5.724 8.295 1.00 53.11 H new ATOM 0 HE1 TYR B 2 16.851 2.646 9.396 1.00 52.33 H new ATOM 0 HE2 TYR B 2 14.226 5.815 10.513 1.00 53.34 H new ATOM 0 HH TYR B 2 15.759 4.984 11.866 1.00 12.44 H new ATOM 301 N GLU B 3 14.198 7.176 6.261 1.00 15.12 N ATOM 302 CA GLU B 3 13.669 8.522 6.449 1.00 51.41 C ATOM 303 C GLU B 3 13.725 9.315 5.146 1.00 1.44 C ATOM 304 O GLU B 3 12.729 9.900 4.721 1.00 53.22 O ATOM 305 CB GLU B 3 14.455 9.254 7.539 1.00 2.21 C ATOM 306 CG GLU B 3 15.962 9.145 7.380 1.00 13.10 C ATOM 307 CD GLU B 3 16.667 8.863 8.692 1.00 31.14 C ATOM 308 OE1 GLU B 3 16.139 9.269 9.749 1.00 20.33 O ATOM 309 OE2 GLU B 3 17.748 8.238 8.663 1.00 74.41 O ATOM 0 H GLU B 3 14.896 6.896 6.950 1.00 15.12 H new ATOM 0 HA GLU B 3 12.627 8.436 6.757 1.00 51.41 H new ATOM 0 HB2 GLU B 3 14.173 10.307 7.534 1.00 2.21 H new ATOM 0 HB3 GLU B 3 14.171 8.853 8.512 1.00 2.21 H new ATOM 0 HG2 GLU B 3 16.192 8.351 6.670 1.00 13.10 H new ATOM 0 HG3 GLU B 3 16.347 10.073 6.957 1.00 13.10 H new ATOM 316 N ILE B 4 14.897 9.330 4.519 1.00 62.15 N ATOM 317 CA ILE B 4 15.082 10.050 3.266 1.00 62.13 C ATOM 318 C ILE B 4 14.225 9.453 2.156 1.00 24.44 C ATOM 319 O ILE B 4 14.069 10.045 1.088 1.00 45.51 O ATOM 320 CB ILE B 4 16.558 10.039 2.823 1.00 62.42 C ATOM 321 CG1 ILE B 4 17.469 10.395 4.000 1.00 73.21 C ATOM 322 CG2 ILE B 4 16.771 11.007 1.669 1.00 5.44 C ATOM 323 CD1 ILE B 4 16.943 11.530 4.849 1.00 14.42 C ATOM 0 H ILE B 4 15.732 8.852 4.858 1.00 62.15 H new ATOM 0 HA ILE B 4 14.772 11.080 3.446 1.00 62.13 H new ATOM 0 HB ILE B 4 16.813 9.036 2.482 1.00 62.42 H new ATOM 0 HG12 ILE B 4 17.600 9.513 4.627 1.00 73.21 H new ATOM 0 HG13 ILE B 4 18.454 10.664 3.618 1.00 73.21 H new ATOM 0 HG21 ILE B 4 17.818 10.988 1.367 1.00 5.44 H new ATOM 0 HG22 ILE B 4 16.145 10.712 0.827 1.00 5.44 H new ATOM 0 HG23 ILE B 4 16.503 12.015 1.985 1.00 5.44 H new ATOM 0 HD11 ILE B 4 17.639 11.728 5.664 1.00 14.42 H new ATOM 0 HD12 ILE B 4 16.839 12.425 4.236 1.00 14.42 H new ATOM 0 HD13 ILE B 4 15.971 11.257 5.260 1.00 14.42 H new ATOM 335 N THR B 5 13.668 8.274 2.416 1.00 4.24 N ATOM 336 CA THR B 5 12.826 7.594 1.439 1.00 23.03 C ATOM 337 C THR B 5 11.354 7.928 1.657 1.00 44.35 C ATOM 338 O THR B 5 10.543 7.836 0.735 1.00 1.32 O ATOM 339 CB THR B 5 13.009 6.067 1.505 1.00 35.34 C ATOM 340 OG1 THR B 5 14.290 5.751 2.063 1.00 65.03 O ATOM 341 CG2 THR B 5 12.888 5.448 0.120 1.00 21.53 C ATOM 0 H THR B 5 13.785 7.770 3.295 1.00 4.24 H new ATOM 0 HA THR B 5 13.135 7.946 0.455 1.00 23.03 H new ATOM 0 HB THR B 5 12.224 5.656 2.140 1.00 35.34 H new ATOM 0 HG1 THR B 5 14.536 4.834 1.819 1.00 65.03 H new ATOM 0 HG21 THR B 5 13.021 4.368 0.191 1.00 21.53 H new ATOM 0 HG22 THR B 5 11.902 5.666 -0.291 1.00 21.53 H new ATOM 0 HG23 THR B 5 13.654 5.866 -0.533 1.00 21.53 H new ATOM 349 N THR B 6 11.014 8.315 2.882 1.00 63.53 N ATOM 350 CA THR B 6 9.640 8.662 3.221 1.00 43.54 C ATOM 351 C THR B 6 9.421 10.169 3.160 1.00 22.11 C ATOM 352 O THR B 6 8.365 10.635 2.733 1.00 50.31 O ATOM 353 CB THR B 6 9.264 8.157 4.628 1.00 64.24 C ATOM 354 OG1 THR B 6 9.182 9.260 5.537 1.00 44.33 O ATOM 355 CG2 THR B 6 10.287 7.151 5.133 1.00 74.41 C ATOM 0 H THR B 6 11.672 8.396 3.657 1.00 63.53 H new ATOM 0 HA THR B 6 9.001 8.175 2.484 1.00 43.54 H new ATOM 0 HB THR B 6 8.294 7.664 4.567 1.00 64.24 H new ATOM 0 HG1 THR B 6 8.670 8.994 6.329 1.00 44.33 H new ATOM 0 HG21 THR B 6 10.001 6.809 6.127 1.00 74.41 H new ATOM 0 HG22 THR B 6 10.326 6.300 4.454 1.00 74.41 H new ATOM 0 HG23 THR B 6 11.268 7.623 5.180 1.00 74.41 H new ATOM 363 N ILE B 7 10.427 10.926 3.586 1.00 34.42 N ATOM 364 CA ILE B 7 10.344 12.381 3.577 1.00 4.31 C ATOM 365 C ILE B 7 10.394 12.925 2.152 1.00 21.24 C ATOM 366 O ILE B 7 9.717 13.901 1.825 1.00 21.14 O ATOM 367 CB ILE B 7 11.484 13.015 4.396 1.00 44.31 C ATOM 368 CG1 ILE B 7 12.823 12.819 3.684 1.00 24.42 C ATOM 369 CG2 ILE B 7 11.527 12.416 5.794 1.00 73.41 C ATOM 370 CD1 ILE B 7 14.012 13.294 4.491 1.00 40.12 C ATOM 0 H ILE B 7 11.308 10.556 3.941 1.00 34.42 H new ATOM 0 HA ILE B 7 9.390 12.646 4.032 1.00 4.31 H new ATOM 0 HB ILE B 7 11.296 14.085 4.486 1.00 44.31 H new ATOM 0 HG12 ILE B 7 12.951 11.762 3.452 1.00 24.42 H new ATOM 0 HG13 ILE B 7 12.802 13.353 2.734 1.00 24.42 H new ATOM 0 HG21 ILE B 7 12.338 12.874 6.361 1.00 73.41 H new ATOM 0 HG22 ILE B 7 10.580 12.603 6.299 1.00 73.41 H new ATOM 0 HG23 ILE B 7 11.695 11.341 5.724 1.00 73.41 H new ATOM 0 HD11 ILE B 7 14.928 13.124 3.924 1.00 40.12 H new ATOM 0 HD12 ILE B 7 13.907 14.358 4.701 1.00 40.12 H new ATOM 0 HD13 ILE B 7 14.058 12.742 5.430 1.00 40.12 H new ATOM 382 N HIS B 8 11.197 12.287 1.308 1.00 32.25 N ATOM 383 CA HIS B 8 11.333 12.705 -0.082 1.00 74.41 C ATOM 384 C HIS B 8 10.121 12.271 -0.901 1.00 43.21 C ATOM 385 O HIS B 8 9.815 12.861 -1.936 1.00 13.54 O ATOM 386 CB HIS B 8 12.610 12.122 -0.690 1.00 44.20 C ATOM 387 CG HIS B 8 13.855 12.843 -0.274 1.00 64.53 C ATOM 388 ND1 HIS B 8 13.845 13.946 0.553 1.00 70.32 N ATOM 389 CD2 HIS B 8 15.154 12.612 -0.574 1.00 63.12 C ATOM 390 CE1 HIS B 8 15.084 14.363 0.742 1.00 33.42 C ATOM 391 NE2 HIS B 8 15.897 13.571 0.069 1.00 62.24 N ATOM 0 H HIS B 8 11.764 11.478 1.562 1.00 32.25 H new ATOM 0 HA HIS B 8 11.393 13.793 -0.104 1.00 74.41 H new ATOM 0 HB2 HIS B 8 12.694 11.074 -0.402 1.00 44.20 H new ATOM 0 HB3 HIS B 8 12.530 12.149 -1.777 1.00 44.20 H new ATOM 0 HD2 HIS B 8 15.535 11.821 -1.202 1.00 63.12 H new ATOM 0 HE1 HIS B 8 15.381 15.208 1.345 1.00 33.42 H new ATOM 0 HE2 HIS B 8 16.913 13.657 0.032 1.00 62.24 H new ATOM 399 N ASN B 9 9.436 11.233 -0.431 1.00 60.42 N ATOM 400 CA ASN B 9 8.258 10.719 -1.121 1.00 0.42 C ATOM 401 C ASN B 9 6.978 11.228 -0.465 1.00 22.32 C ATOM 402 O ASN B 9 5.876 10.993 -0.962 1.00 75.41 O ATOM 403 CB ASN B 9 8.270 9.189 -1.123 1.00 60.52 C ATOM 404 CG ASN B 9 7.304 8.602 -0.112 1.00 42.41 C ATOM 405 OD1 ASN B 9 7.358 8.925 1.075 1.00 11.41 O ATOM 406 ND2 ASN B 9 6.415 7.735 -0.580 1.00 30.03 N ATOM 0 H ASN B 9 9.676 10.732 0.424 1.00 60.42 H new ATOM 0 HA ASN B 9 8.285 11.077 -2.150 1.00 0.42 H new ATOM 0 HB2 ASN B 9 8.013 8.828 -2.119 1.00 60.52 H new ATOM 0 HB3 ASN B 9 9.278 8.836 -0.906 1.00 60.52 H new ATOM 0 HD21 ASN B 9 5.739 7.306 0.052 1.00 30.03 H new ATOM 0 HD22 ASN B 9 6.408 7.497 -1.572 1.00 30.03 H new ATOM 413 N LEU B 10 7.131 11.927 0.654 1.00 12.12 N ATOM 414 CA LEU B 10 5.988 12.470 1.380 1.00 31.05 C ATOM 415 C LEU B 10 5.528 13.788 0.762 1.00 32.23 C ATOM 416 O LEU B 10 4.333 14.077 0.711 1.00 13.21 O ATOM 417 CB LEU B 10 6.346 12.681 2.852 1.00 41.42 C ATOM 418 CG LEU B 10 5.455 13.652 3.627 1.00 74.24 C ATOM 419 CD1 LEU B 10 4.026 13.136 3.683 1.00 22.24 C ATOM 420 CD2 LEU B 10 6.000 13.872 5.031 1.00 43.22 C ATOM 0 H LEU B 10 8.036 12.131 1.079 1.00 12.12 H new ATOM 0 HA LEU B 10 5.171 11.752 1.312 1.00 31.05 H new ATOM 0 HB2 LEU B 10 6.318 11.714 3.354 1.00 41.42 H new ATOM 0 HB3 LEU B 10 7.374 13.039 2.907 1.00 41.42 H new ATOM 0 HG LEU B 10 5.454 14.609 3.105 1.00 74.24 H new ATOM 0 HD11 LEU B 10 3.406 13.840 4.238 1.00 22.24 H new ATOM 0 HD12 LEU B 10 3.637 13.031 2.670 1.00 22.24 H new ATOM 0 HD13 LEU B 10 4.009 12.166 4.181 1.00 22.24 H new ATOM 0 HD21 LEU B 10 5.353 14.566 5.568 1.00 43.22 H new ATOM 0 HD22 LEU B 10 6.032 12.921 5.562 1.00 43.22 H new ATOM 0 HD23 LEU B 10 7.006 14.287 4.970 1.00 43.22 H new ATOM 432 N PHE B 11 6.485 14.582 0.293 1.00 40.31 N ATOM 433 CA PHE B 11 6.179 15.868 -0.321 1.00 11.11 C ATOM 434 C PHE B 11 5.526 15.675 -1.687 1.00 24.41 C ATOM 435 O PHE B 11 5.082 16.637 -2.316 1.00 61.42 O ATOM 436 CB PHE B 11 7.452 16.704 -0.466 1.00 34.23 C ATOM 437 CG PHE B 11 7.389 18.020 0.258 1.00 65.12 C ATOM 438 CD1 PHE B 11 6.888 18.094 1.546 1.00 12.41 C ATOM 439 CD2 PHE B 11 7.831 19.183 -0.353 1.00 35.22 C ATOM 440 CE1 PHE B 11 6.829 19.302 2.214 1.00 72.21 C ATOM 441 CE2 PHE B 11 7.776 20.393 0.310 1.00 61.44 C ATOM 442 CZ PHE B 11 7.273 20.454 1.595 1.00 50.12 C ATOM 0 H PHE B 11 7.479 14.357 0.327 1.00 40.31 H new ATOM 0 HA PHE B 11 5.479 16.395 0.327 1.00 11.11 H new ATOM 0 HB2 PHE B 11 8.299 16.131 -0.089 1.00 34.23 H new ATOM 0 HB3 PHE B 11 7.638 16.889 -1.524 1.00 34.23 H new ATOM 0 HD1 PHE B 11 6.539 17.197 2.035 1.00 12.41 H new ATOM 0 HD2 PHE B 11 8.223 19.142 -1.359 1.00 35.22 H new ATOM 0 HE1 PHE B 11 6.436 19.345 3.219 1.00 72.21 H new ATOM 0 HE2 PHE B 11 8.126 21.292 -0.176 1.00 61.44 H new ATOM 0 HZ PHE B 11 7.227 21.400 2.114 1.00 50.12 H new ATOM 452 N ARG B 12 5.472 14.428 -2.140 1.00 1.31 N ATOM 453 CA ARG B 12 4.875 14.109 -3.432 1.00 12.33 C ATOM 454 C ARG B 12 3.353 14.155 -3.354 1.00 13.44 C ATOM 455 O ARG B 12 2.722 15.094 -3.842 1.00 72.44 O ATOM 456 CB ARG B 12 5.331 12.725 -3.900 1.00 53.25 C ATOM 457 CG ARG B 12 6.830 12.623 -4.129 1.00 31.52 C ATOM 458 CD ARG B 12 7.255 13.374 -5.380 1.00 15.12 C ATOM 459 NE ARG B 12 8.624 13.050 -5.774 1.00 35.11 N ATOM 460 CZ ARG B 12 9.294 13.709 -6.713 1.00 0.10 C ATOM 461 NH1 ARG B 12 8.723 14.721 -7.352 1.00 63.31 N ATOM 462 NH2 ARG B 12 10.537 13.356 -7.016 1.00 51.11 N ATOM 0 H ARG B 12 5.834 13.621 -1.632 1.00 1.31 H new ATOM 0 HA ARG B 12 5.207 14.857 -4.152 1.00 12.33 H new ATOM 0 HB2 ARG B 12 5.034 11.984 -3.158 1.00 53.25 H new ATOM 0 HB3 ARG B 12 4.813 12.475 -4.826 1.00 53.25 H new ATOM 0 HG2 ARG B 12 7.359 13.025 -3.265 1.00 31.52 H new ATOM 0 HG3 ARG B 12 7.115 11.575 -4.218 1.00 31.52 H new ATOM 0 HD2 ARG B 12 6.576 13.131 -6.197 1.00 15.12 H new ATOM 0 HD3 ARG B 12 7.172 14.447 -5.205 1.00 15.12 H new ATOM 0 HE ARG B 12 9.091 12.275 -5.302 1.00 35.11 H new ATOM 0 HH11 ARG B 12 7.768 14.995 -7.123 1.00 63.31 H new ATOM 0 HH12 ARG B 12 9.239 15.226 -8.073 1.00 63.31 H new ATOM 0 HH21 ARG B 12 10.979 12.577 -6.528 1.00 51.11 H new ATOM 0 HH22 ARG B 12 11.050 13.863 -7.737 1.00 51.11 H new ATOM 476 N LYS B 13 2.766 13.135 -2.737 1.00 11.54 N ATOM 477 CA LYS B 13 1.317 13.058 -2.593 1.00 32.10 C ATOM 478 C LYS B 13 0.919 12.991 -1.122 1.00 13.04 C ATOM 479 O LYS B 13 0.064 12.193 -0.735 1.00 24.23 O ATOM 480 CB LYS B 13 0.774 11.835 -3.336 1.00 12.11 C ATOM 481 CG LYS B 13 -0.664 11.993 -3.800 1.00 23.41 C ATOM 482 CD LYS B 13 -1.056 10.902 -4.781 1.00 13.50 C ATOM 483 CE LYS B 13 -0.671 11.268 -6.207 1.00 25.31 C ATOM 484 NZ LYS B 13 -0.845 10.121 -7.140 1.00 72.55 N ATOM 0 H LYS B 13 3.272 12.349 -2.328 1.00 11.54 H new ATOM 0 HA LYS B 13 0.885 13.960 -3.027 1.00 32.10 H new ATOM 0 HB2 LYS B 13 1.406 11.636 -4.201 1.00 12.11 H new ATOM 0 HB3 LYS B 13 0.843 10.964 -2.684 1.00 12.11 H new ATOM 0 HG2 LYS B 13 -1.331 11.965 -2.938 1.00 23.41 H new ATOM 0 HG3 LYS B 13 -0.791 12.968 -4.270 1.00 23.41 H new ATOM 0 HD2 LYS B 13 -0.570 9.968 -4.500 1.00 13.50 H new ATOM 0 HD3 LYS B 13 -2.131 10.731 -4.726 1.00 13.50 H new ATOM 0 HE2 LYS B 13 -1.281 12.106 -6.544 1.00 25.31 H new ATOM 0 HE3 LYS B 13 0.367 11.600 -6.229 1.00 25.31 H new ATOM 0 HZ1 LYS B 13 -0.572 10.411 -8.101 1.00 72.55 H new ATOM 0 HZ2 LYS B 13 -0.244 9.330 -6.833 1.00 72.55 H new ATOM 0 HZ3 LYS B 13 -1.841 9.820 -7.139 1.00 72.55 H new ATOM 498 N LEU B 14 1.541 13.835 -0.307 1.00 52.22 N ATOM 499 CA LEU B 14 1.250 13.873 1.122 1.00 14.12 C ATOM 500 C LEU B 14 -0.253 13.829 1.373 1.00 60.32 C ATOM 501 O LEU B 14 -0.949 14.835 1.224 1.00 12.42 O ATOM 502 CB LEU B 14 1.848 15.134 1.751 1.00 51.34 C ATOM 503 CG LEU B 14 2.083 16.310 0.802 1.00 62.44 C ATOM 504 CD1 LEU B 14 0.779 16.733 0.143 1.00 62.31 C ATOM 505 CD2 LEU B 14 2.709 17.479 1.549 1.00 63.30 C ATOM 0 H LEU B 14 2.250 14.502 -0.611 1.00 52.22 H new ATOM 0 HA LEU B 14 1.702 12.995 1.583 1.00 14.12 H new ATOM 0 HB2 LEU B 14 1.187 15.465 2.551 1.00 51.34 H new ATOM 0 HB3 LEU B 14 2.799 14.870 2.213 1.00 51.34 H new ATOM 0 HG LEU B 14 2.773 15.991 0.021 1.00 62.44 H new ATOM 0 HD11 LEU B 14 0.966 17.571 -0.529 1.00 62.31 H new ATOM 0 HD12 LEU B 14 0.370 15.897 -0.425 1.00 62.31 H new ATOM 0 HD13 LEU B 14 0.065 17.035 0.909 1.00 62.31 H new ATOM 0 HD21 LEU B 14 2.870 18.307 0.859 1.00 63.30 H new ATOM 0 HD22 LEU B 14 2.042 17.798 2.350 1.00 63.30 H new ATOM 0 HD23 LEU B 14 3.664 17.170 1.974 1.00 63.30 H new ATOM 517 N THR B 15 -0.750 12.657 1.757 1.00 35.20 N ATOM 518 CA THR B 15 -2.171 12.482 2.031 1.00 71.31 C ATOM 519 C THR B 15 -2.452 12.521 3.528 1.00 61.23 C ATOM 520 O THR B 15 -2.670 13.588 4.102 1.00 50.15 O ATOM 521 CB THR B 15 -2.695 11.153 1.456 1.00 0.12 C ATOM 522 OG1 THR B 15 -1.678 10.148 1.544 1.00 43.52 O ATOM 523 CG2 THR B 15 -3.122 11.321 0.006 1.00 64.34 C ATOM 0 H THR B 15 -0.189 11.815 1.885 1.00 35.20 H new ATOM 0 HA THR B 15 -2.690 13.309 1.546 1.00 71.31 H new ATOM 0 HB THR B 15 -3.562 10.846 2.041 1.00 0.12 H new ATOM 0 HG1 THR B 15 -2.019 9.305 1.178 1.00 43.52 H new ATOM 0 HG21 THR B 15 -3.488 10.369 -0.378 1.00 64.34 H new ATOM 0 HG22 THR B 15 -3.915 12.066 -0.056 1.00 64.34 H new ATOM 0 HG23 THR B 15 -2.269 11.648 -0.589 1.00 64.34 H new ATOM 531 N HIS B 16 -2.445 11.350 4.158 1.00 53.20 N ATOM 532 CA HIS B 16 -2.698 11.251 5.590 1.00 70.54 C ATOM 533 C HIS B 16 -1.541 10.551 6.299 1.00 64.30 C ATOM 534 O HIS B 16 -0.651 11.202 6.846 1.00 55.32 O ATOM 535 CB HIS B 16 -4.001 10.496 5.849 1.00 12.51 C ATOM 536 CG HIS B 16 -5.170 11.392 6.120 1.00 41.10 C ATOM 537 ND1 HIS B 16 -6.412 11.201 5.554 1.00 2.14 N ATOM 538 CD2 HIS B 16 -5.280 12.488 6.905 1.00 23.11 C ATOM 539 CE1 HIS B 16 -7.236 12.144 5.977 1.00 64.34 C ATOM 540 NE2 HIS B 16 -6.574 12.938 6.798 1.00 54.30 N ATOM 0 H HIS B 16 -2.267 10.457 3.699 1.00 53.20 H new ATOM 0 HA HIS B 16 -2.788 12.262 5.988 1.00 70.54 H new ATOM 0 HB2 HIS B 16 -4.226 9.870 4.985 1.00 12.51 H new ATOM 0 HB3 HIS B 16 -3.861 9.828 6.699 1.00 12.51 H new ATOM 0 HD2 HIS B 16 -4.497 12.928 7.504 1.00 23.11 H new ATOM 0 HE1 HIS B 16 -8.274 12.247 5.698 1.00 64.34 H new ATOM 0 HE2 HIS B 16 -6.960 13.753 7.275 1.00 54.30 H new ATOM 548 N ARG B 17 -1.562 9.222 6.285 1.00 33.12 N ATOM 549 CA ARG B 17 -0.517 8.435 6.928 1.00 72.52 C ATOM 550 C ARG B 17 0.151 7.497 5.927 1.00 11.05 C ATOM 551 O ARG B 17 -0.002 6.278 6.005 1.00 74.14 O ATOM 552 CB ARG B 17 -1.099 7.627 8.090 1.00 13.15 C ATOM 553 CG ARG B 17 -1.790 8.482 9.139 1.00 65.24 C ATOM 554 CD ARG B 17 -0.803 9.391 9.857 1.00 13.41 C ATOM 555 NE ARG B 17 -1.458 10.234 10.851 1.00 22.45 N ATOM 556 CZ ARG B 17 -0.873 11.275 11.435 1.00 70.41 C ATOM 557 NH1 ARG B 17 0.374 11.598 11.122 1.00 51.12 N ATOM 558 NH2 ARG B 17 -1.535 11.994 12.331 1.00 73.41 N ATOM 0 H ARG B 17 -2.291 8.668 5.835 1.00 33.12 H new ATOM 0 HA ARG B 17 0.235 9.123 7.314 1.00 72.52 H new ATOM 0 HB2 ARG B 17 -1.812 6.902 7.697 1.00 13.15 H new ATOM 0 HB3 ARG B 17 -0.298 7.061 8.565 1.00 13.15 H new ATOM 0 HG2 ARG B 17 -2.564 9.086 8.665 1.00 65.24 H new ATOM 0 HG3 ARG B 17 -2.287 7.838 9.864 1.00 65.24 H new ATOM 0 HD2 ARG B 17 -0.039 8.784 10.343 1.00 13.41 H new ATOM 0 HD3 ARG B 17 -0.293 10.020 9.127 1.00 13.41 H new ATOM 0 HE ARG B 17 -2.419 10.012 11.113 1.00 22.45 H new ATOM 0 HH11 ARG B 17 0.886 11.048 10.432 1.00 51.12 H new ATOM 0 HH12 ARG B 17 0.822 12.397 11.571 1.00 51.12 H new ATOM 0 HH21 ARG B 17 -2.495 11.749 12.573 1.00 73.41 H new ATOM 0 HH22 ARG B 17 -1.084 12.792 12.778 1.00 73.41 H new ATOM 572 N LEU B 18 0.890 8.075 4.986 1.00 24.12 N ATOM 573 CA LEU B 18 1.581 7.291 3.967 1.00 72.32 C ATOM 574 C LEU B 18 3.023 7.013 4.380 1.00 34.22 C ATOM 575 O LEU B 18 3.878 6.738 3.538 1.00 41.44 O ATOM 576 CB LEU B 18 1.553 8.024 2.625 1.00 60.54 C ATOM 577 CG LEU B 18 1.778 9.535 2.682 1.00 31.05 C ATOM 578 CD1 LEU B 18 3.135 9.850 3.292 1.00 23.11 C ATOM 579 CD2 LEU B 18 1.662 10.145 1.292 1.00 3.40 C ATOM 0 H LEU B 18 1.026 9.083 4.907 1.00 24.12 H new ATOM 0 HA LEU B 18 1.063 6.338 3.863 1.00 72.32 H new ATOM 0 HB2 LEU B 18 2.315 7.587 1.979 1.00 60.54 H new ATOM 0 HB3 LEU B 18 0.589 7.838 2.152 1.00 60.54 H new ATOM 0 HG LEU B 18 1.007 9.974 3.315 1.00 31.05 H new ATOM 0 HD11 LEU B 18 3.277 10.930 3.324 1.00 23.11 H new ATOM 0 HD12 LEU B 18 3.181 9.447 4.304 1.00 23.11 H new ATOM 0 HD13 LEU B 18 3.920 9.398 2.686 1.00 23.11 H new ATOM 0 HD21 LEU B 18 1.825 11.221 1.352 1.00 3.40 H new ATOM 0 HD22 LEU B 18 2.411 9.701 0.636 1.00 3.40 H new ATOM 0 HD23 LEU B 18 0.667 9.951 0.891 1.00 3.40 H new ATOM 591 N PHE B 19 3.285 7.087 5.680 1.00 11.44 N ATOM 592 CA PHE B 19 4.624 6.843 6.204 1.00 74.13 C ATOM 593 C PHE B 19 4.612 5.703 7.219 1.00 51.34 C ATOM 594 O PHE B 19 5.390 4.755 7.113 1.00 10.43 O ATOM 595 CB PHE B 19 5.179 8.112 6.854 1.00 65.41 C ATOM 596 CG PHE B 19 6.387 7.867 7.713 1.00 31.01 C ATOM 597 CD1 PHE B 19 7.381 6.995 7.301 1.00 15.02 C ATOM 598 CD2 PHE B 19 6.526 8.507 8.933 1.00 62.24 C ATOM 599 CE1 PHE B 19 8.494 6.767 8.089 1.00 51.10 C ATOM 600 CE2 PHE B 19 7.636 8.284 9.726 1.00 43.03 C ATOM 601 CZ PHE B 19 8.620 7.412 9.304 1.00 42.35 C ATOM 0 H PHE B 19 2.589 7.314 6.390 1.00 11.44 H new ATOM 0 HA PHE B 19 5.266 6.558 5.371 1.00 74.13 H new ATOM 0 HB2 PHE B 19 5.437 8.827 6.073 1.00 65.41 H new ATOM 0 HB3 PHE B 19 4.399 8.571 7.461 1.00 65.41 H new ATOM 0 HD1 PHE B 19 7.286 6.487 6.353 1.00 15.02 H new ATOM 0 HD2 PHE B 19 5.758 9.188 9.269 1.00 62.24 H new ATOM 0 HE1 PHE B 19 9.263 6.086 7.755 1.00 51.10 H new ATOM 0 HE2 PHE B 19 7.734 8.791 10.675 1.00 43.03 H new ATOM 0 HZ PHE B 19 9.487 7.235 9.923 1.00 42.35 H new ATOM 611 N ARG B 20 3.723 5.803 8.201 1.00 54.34 N ATOM 612 CA ARG B 20 3.609 4.782 9.237 1.00 72.41 C ATOM 613 C ARG B 20 2.460 3.826 8.932 1.00 44.41 C ATOM 614 O ARG B 20 2.595 2.611 9.079 1.00 12.14 O ATOM 615 CB ARG B 20 3.396 5.434 10.604 1.00 55.44 C ATOM 616 CG ARG B 20 4.461 6.456 10.964 1.00 51.22 C ATOM 617 CD ARG B 20 5.817 5.798 11.174 1.00 41.24 C ATOM 618 NE ARG B 20 6.516 6.344 12.333 1.00 63.53 N ATOM 619 CZ ARG B 20 7.664 5.858 12.795 1.00 71.21 C ATOM 620 NH1 ARG B 20 8.238 4.823 12.196 1.00 73.22 N ATOM 621 NH2 ARG B 20 8.240 6.409 13.855 1.00 23.14 N ATOM 0 H ARG B 20 3.071 6.581 8.302 1.00 54.34 H new ATOM 0 HA ARG B 20 4.538 4.212 9.255 1.00 72.41 H new ATOM 0 HB2 ARG B 20 2.420 5.919 10.618 1.00 55.44 H new ATOM 0 HB3 ARG B 20 3.377 4.657 11.368 1.00 55.44 H new ATOM 0 HG2 ARG B 20 4.535 7.200 10.171 1.00 51.22 H new ATOM 0 HG3 ARG B 20 4.168 6.985 11.871 1.00 51.22 H new ATOM 0 HD2 ARG B 20 5.683 4.724 11.304 1.00 41.24 H new ATOM 0 HD3 ARG B 20 6.429 5.937 10.283 1.00 41.24 H new ATOM 0 HE ARG B 20 6.101 7.142 12.815 1.00 63.53 H new ATOM 0 HH11 ARG B 20 7.799 4.398 11.379 1.00 73.22 H new ATOM 0 HH12 ARG B 20 9.119 4.452 12.552 1.00 73.22 H new ATOM 0 HH21 ARG B 20 7.802 7.206 14.317 1.00 23.14 H new ATOM 0 HH22 ARG B 20 9.121 6.035 14.209 1.00 23.14 H new ATOM 635 N ARG B 21 1.330 4.382 8.509 1.00 12.23 N ATOM 636 CA ARG B 21 0.157 3.579 8.185 1.00 40.31 C ATOM 637 C ARG B 21 0.301 2.935 6.810 1.00 42.14 C ATOM 638 O ARG B 21 -0.577 2.198 6.363 1.00 3.44 O ATOM 639 CB ARG B 21 -1.106 4.441 8.227 1.00 74.10 C ATOM 640 CG ARG B 21 -2.362 3.664 8.587 1.00 23.32 C ATOM 641 CD ARG B 21 -3.059 4.262 9.799 1.00 63.22 C ATOM 642 NE ARG B 21 -3.645 3.235 10.656 1.00 41.25 N ATOM 643 CZ ARG B 21 -4.750 2.566 10.349 1.00 73.42 C ATOM 644 NH1 ARG B 21 -5.385 2.814 9.212 1.00 54.24 N ATOM 645 NH2 ARG B 21 -5.223 1.644 11.180 1.00 0.24 N ATOM 0 H ARG B 21 1.202 5.386 8.382 1.00 12.23 H new ATOM 0 HA ARG B 21 0.073 2.788 8.930 1.00 40.31 H new ATOM 0 HB2 ARG B 21 -0.965 5.243 8.952 1.00 74.10 H new ATOM 0 HB3 ARG B 21 -1.247 4.912 7.254 1.00 74.10 H new ATOM 0 HG2 ARG B 21 -3.045 3.661 7.738 1.00 23.32 H new ATOM 0 HG3 ARG B 21 -2.103 2.625 8.791 1.00 23.32 H new ATOM 0 HD2 ARG B 21 -2.344 4.850 10.375 1.00 63.22 H new ATOM 0 HD3 ARG B 21 -3.840 4.946 9.467 1.00 63.22 H new ATOM 0 HE ARG B 21 -3.180 3.020 11.538 1.00 41.25 H new ATOM 0 HH11 ARG B 21 -5.025 3.520 8.570 1.00 54.24 H new ATOM 0 HH12 ARG B 21 -6.234 2.298 8.979 1.00 54.24 H new ATOM 0 HH21 ARG B 21 -4.737 1.449 12.055 1.00 0.24 H new ATOM 0 HH22 ARG B 21 -6.072 1.131 10.943 1.00 0.24 H new ATOM 659 N ASN B 22 1.415 3.219 6.142 1.00 22.41 N ATOM 660 CA ASN B 22 1.673 2.669 4.817 1.00 23.41 C ATOM 661 C ASN B 22 2.987 1.894 4.796 1.00 13.42 C ATOM 662 O ASN B 22 3.022 0.721 4.423 1.00 71.43 O ATOM 663 CB ASN B 22 1.713 3.791 3.775 1.00 22.13 C ATOM 664 CG ASN B 22 0.349 4.071 3.175 1.00 1.03 C ATOM 665 OD1 ASN B 22 0.164 3.990 1.960 1.00 44.21 O ATOM 666 ND2 ASN B 22 -0.615 4.403 4.026 1.00 72.24 N ATOM 0 H ASN B 22 2.153 3.827 6.497 1.00 22.41 H new ATOM 0 HA ASN B 22 0.863 1.982 4.572 1.00 23.41 H new ATOM 0 HB2 ASN B 22 2.097 4.700 4.238 1.00 22.13 H new ATOM 0 HB3 ASN B 22 2.408 3.520 2.980 1.00 22.13 H new ATOM 0 HD21 ASN B 22 -1.554 4.603 3.681 1.00 72.24 H new ATOM 0 HD22 ASN B 22 -0.417 4.458 5.025 1.00 72.24 H new ATOM 673 N PHE B 23 4.065 2.557 5.200 1.00 73.12 N ATOM 674 CA PHE B 23 5.382 1.930 5.228 1.00 73.21 C ATOM 675 C PHE B 23 5.773 1.547 6.653 1.00 1.43 C ATOM 676 O PHE B 23 6.935 1.260 6.934 1.00 25.35 O ATOM 677 CB PHE B 23 6.432 2.873 4.634 1.00 71.53 C ATOM 678 CG PHE B 23 6.278 3.086 3.156 1.00 4.15 C ATOM 679 CD1 PHE B 23 5.493 4.118 2.669 1.00 32.42 C ATOM 680 CD2 PHE B 23 6.919 2.253 2.253 1.00 11.01 C ATOM 681 CE1 PHE B 23 5.350 4.317 1.308 1.00 45.14 C ATOM 682 CE2 PHE B 23 6.781 2.449 0.891 1.00 72.35 C ATOM 683 CZ PHE B 23 5.994 3.481 0.419 1.00 14.53 C ATOM 0 H PHE B 23 4.053 3.528 5.512 1.00 73.12 H new ATOM 0 HA PHE B 23 5.337 1.022 4.627 1.00 73.21 H new ATOM 0 HB2 PHE B 23 6.371 3.836 5.140 1.00 71.53 H new ATOM 0 HB3 PHE B 23 7.425 2.470 4.833 1.00 71.53 H new ATOM 0 HD1 PHE B 23 4.987 4.775 3.360 1.00 32.42 H new ATOM 0 HD2 PHE B 23 7.533 1.442 2.617 1.00 11.01 H new ATOM 0 HE1 PHE B 23 4.735 5.126 0.941 1.00 45.14 H new ATOM 0 HE2 PHE B 23 7.288 1.795 0.197 1.00 72.35 H new ATOM 0 HZ PHE B 23 5.883 3.634 -0.644 1.00 14.53 H new ATOM 693 N GLY B 24 4.790 1.549 7.549 1.00 71.12 N ATOM 694 CA GLY B 24 5.051 1.202 8.934 1.00 2.42 C ATOM 695 C GLY B 24 4.366 -0.087 9.347 1.00 0.52 C ATOM 696 O GLY B 24 4.786 -0.742 10.302 1.00 62.30 O ATOM 0 H GLY B 24 3.820 1.784 7.341 1.00 71.12 H new ATOM 0 HA2 GLY B 24 6.126 1.103 9.084 1.00 2.42 H new ATOM 0 HA3 GLY B 24 4.712 2.013 9.579 1.00 2.42 H new ATOM 700 N TYR B 25 3.311 -0.452 8.627 1.00 62.22 N ATOM 701 CA TYR B 25 2.566 -1.669 8.927 1.00 34.34 C ATOM 702 C TYR B 25 3.289 -2.898 8.386 1.00 53.13 C ATOM 703 O TYR B 25 2.949 -4.033 8.723 1.00 62.24 O ATOM 704 CB TYR B 25 1.158 -1.588 8.334 1.00 4.13 C ATOM 705 CG TYR B 25 0.065 -1.519 9.376 1.00 41.54 C ATOM 706 CD1 TYR B 25 0.146 -0.628 10.438 1.00 52.05 C ATOM 707 CD2 TYR B 25 -1.049 -2.346 9.297 1.00 33.10 C ATOM 708 CE1 TYR B 25 -0.850 -0.563 11.393 1.00 64.11 C ATOM 709 CE2 TYR B 25 -2.051 -2.287 10.246 1.00 51.24 C ATOM 710 CZ TYR B 25 -1.947 -1.393 11.292 1.00 50.13 C ATOM 711 OH TYR B 25 -2.942 -1.331 12.241 1.00 10.30 O ATOM 0 H TYR B 25 2.953 0.077 7.832 1.00 62.22 H new ATOM 0 HA TYR B 25 2.492 -1.762 10.010 1.00 34.34 H new ATOM 0 HB2 TYR B 25 1.093 -0.709 7.693 1.00 4.13 H new ATOM 0 HB3 TYR B 25 0.989 -2.458 7.700 1.00 4.13 H new ATOM 0 HD1 TYR B 25 1.002 0.025 10.519 1.00 52.05 H new ATOM 0 HD2 TYR B 25 -1.133 -3.047 8.480 1.00 33.10 H new ATOM 0 HE1 TYR B 25 -0.770 0.134 12.214 1.00 64.11 H new ATOM 0 HE2 TYR B 25 -2.910 -2.937 10.170 1.00 51.24 H new ATOM 0 HH TYR B 25 -3.643 -1.980 12.023 1.00 10.30 H new ATOM 721 N THR B 26 4.291 -2.664 7.543 1.00 75.22 N ATOM 722 CA THR B 26 5.063 -3.750 6.954 1.00 54.11 C ATOM 723 C THR B 26 6.360 -3.983 7.721 1.00 53.22 C ATOM 724 O THR B 26 6.643 -5.100 8.156 1.00 2.30 O ATOM 725 CB THR B 26 5.398 -3.465 5.477 1.00 53.50 C ATOM 726 OG1 THR B 26 4.370 -3.993 4.631 1.00 21.50 O ATOM 727 CG2 THR B 26 6.738 -4.076 5.098 1.00 12.53 C ATOM 0 H THR B 26 4.586 -1.732 7.253 1.00 75.22 H new ATOM 0 HA THR B 26 4.444 -4.645 7.013 1.00 54.11 H new ATOM 0 HB THR B 26 5.459 -2.385 5.343 1.00 53.50 H new ATOM 0 HG1 THR B 26 4.589 -3.806 3.694 1.00 21.50 H new ATOM 0 HG21 THR B 26 6.953 -3.862 4.051 1.00 12.53 H new ATOM 0 HG22 THR B 26 7.522 -3.650 5.724 1.00 12.53 H new ATOM 0 HG23 THR B 26 6.701 -5.155 5.247 1.00 12.53 H new ATOM 735 N LEU B 27 7.142 -2.923 7.884 1.00 40.11 N ATOM 736 CA LEU B 27 8.410 -3.012 8.602 1.00 31.24 C ATOM 737 C LEU B 27 8.178 -3.182 10.099 1.00 71.11 C ATOM 738 O LEU B 27 9.127 -3.260 10.880 1.00 12.34 O ATOM 739 CB LEU B 27 9.254 -1.762 8.343 1.00 53.42 C ATOM 740 CG LEU B 27 10.729 -2.002 8.023 1.00 71.11 C ATOM 741 CD1 LEU B 27 11.477 -0.681 7.928 1.00 23.20 C ATOM 742 CD2 LEU B 27 11.364 -2.902 9.073 1.00 15.32 C ATOM 0 H LEU B 27 6.922 -1.992 7.530 1.00 40.11 H new ATOM 0 HA LEU B 27 8.946 -3.887 8.235 1.00 31.24 H new ATOM 0 HB2 LEU B 27 8.808 -1.212 7.514 1.00 53.42 H new ATOM 0 HB3 LEU B 27 9.193 -1.119 9.221 1.00 53.42 H new ATOM 0 HG LEU B 27 10.794 -2.503 7.057 1.00 71.11 H new ATOM 0 HD11 LEU B 27 12.526 -0.872 7.700 1.00 23.20 H new ATOM 0 HD12 LEU B 27 11.039 -0.071 7.138 1.00 23.20 H new ATOM 0 HD13 LEU B 27 11.403 -0.152 8.878 1.00 23.20 H new ATOM 0 HD21 LEU B 27 12.414 -3.062 8.828 1.00 15.32 H new ATOM 0 HD22 LEU B 27 11.287 -2.429 10.052 1.00 15.32 H new ATOM 0 HD23 LEU B 27 10.846 -3.861 9.092 1.00 15.32 H new ATOM 754 N ARG B 28 6.910 -3.242 10.493 1.00 42.12 N ATOM 755 CA ARG B 28 6.553 -3.404 11.898 1.00 5.14 C ATOM 756 C ARG B 28 7.234 -4.633 12.494 1.00 54.30 C ATOM 757 O ARG B 28 8.167 -4.513 13.287 1.00 33.45 O ATOM 758 CB ARG B 28 5.036 -3.525 12.049 1.00 53.45 C ATOM 759 CG ARG B 28 4.575 -3.634 13.494 1.00 15.04 C ATOM 760 CD ARG B 28 3.441 -4.636 13.643 1.00 65.53 C ATOM 761 NE ARG B 28 3.903 -5.908 14.192 1.00 32.02 N ATOM 762 CZ ARG B 28 3.158 -7.008 14.227 1.00 33.20 C ATOM 763 NH1 ARG B 28 1.922 -6.991 13.747 1.00 23.43 N ATOM 764 NH2 ARG B 28 3.651 -8.127 14.741 1.00 12.44 N ATOM 0 H ARG B 28 6.113 -3.181 9.860 1.00 42.12 H new ATOM 0 HA ARG B 28 6.896 -2.522 12.439 1.00 5.14 H new ATOM 0 HB2 ARG B 28 4.563 -2.657 11.590 1.00 53.45 H new ATOM 0 HB3 ARG B 28 4.693 -4.402 11.500 1.00 53.45 H new ATOM 0 HG2 ARG B 28 5.413 -3.935 14.123 1.00 15.04 H new ATOM 0 HG3 ARG B 28 4.247 -2.656 13.847 1.00 15.04 H new ATOM 0 HD2 ARG B 28 2.672 -4.219 14.293 1.00 65.53 H new ATOM 0 HD3 ARG B 28 2.979 -4.807 12.671 1.00 65.53 H new ATOM 0 HE ARG B 28 4.849 -5.955 14.569 1.00 32.02 H new ATOM 0 HH11 ARG B 28 1.541 -6.132 13.350 1.00 23.43 H new ATOM 0 HH12 ARG B 28 1.352 -7.837 13.775 1.00 23.43 H new ATOM 0 HH21 ARG B 28 4.602 -8.143 15.109 1.00 12.44 H new ATOM 0 HH22 ARG B 28 3.079 -8.971 14.768 1.00 12.44 H new