USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=10 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 Set 1.1: A 9 CYS SG : rot 102:sc=-0.00171 USER MOD Set 1.2: B 9 ASN : amide:sc= -0.126 X(o=-0.13,f=0.29) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 1 LYS N :NH3+ -120:sc= 0 (180deg=-0.013) USER MOD Single : B 1 LYS NZ :NH3+ 165:sc=-0.00732 (180deg=-0.145) USER MOD Single : B 2 TYR OH : rot 180:sc= 0 USER MOD Single : B 5 THR OG1 : rot 123:sc= 0.2 USER MOD Single : B 6 THR OG1 : rot 116:sc= 1.55 USER MOD Single : B 8 HIS : no HD1:sc= 0 X(o=0,f=-0.12) USER MOD Single : B 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 THR OG1 : rot 180:sc= 0 USER MOD Single : B 16 HIS : no HE2:sc= -5.28 K(o=-5.3,f=-11!) USER MOD Single : B 22 ASN : amide:sc= -0.174 K(o=-0.17,f=-2.1!) 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 4.633 -1.132 -2.031 1.00 13.41 N ATOM 18 CA ALA A 2 6.011 -0.739 -1.765 1.00 52.42 C ATOM 19 C ALA A 2 6.557 0.143 -2.882 1.00 41.15 C ATOM 20 O ALA A 2 7.380 -0.296 -3.685 1.00 74.40 O ATOM 21 CB ALA A 2 6.886 -1.971 -1.587 1.00 54.34 C ATOM 0 HA ALA A 2 6.025 -0.160 -0.842 1.00 52.42 H new ATOM 0 HB1 ALA A 2 7.913 -1.663 -1.389 1.00 54.34 H new ATOM 0 HB2 ALA A 2 6.516 -2.562 -0.749 1.00 54.34 H new ATOM 0 HB3 ALA A 2 6.857 -2.572 -2.496 1.00 54.34 H new ATOM 27 N ARG A 3 6.092 1.387 -2.928 1.00 33.15 N ATOM 28 CA ARG A 3 6.532 2.330 -3.949 1.00 73.43 C ATOM 29 C ARG A 3 7.224 3.533 -3.316 1.00 31.15 C ATOM 30 O ARG A 3 7.902 4.302 -3.997 1.00 61.11 O ATOM 31 CB ARG A 3 5.342 2.795 -4.791 1.00 33.51 C ATOM 32 CG ARG A 3 4.140 1.868 -4.712 1.00 73.33 C ATOM 33 CD ARG A 3 2.995 2.368 -5.579 1.00 73.42 C ATOM 34 NE ARG A 3 3.043 1.807 -6.926 1.00 32.31 N ATOM 35 CZ ARG A 3 2.729 0.548 -7.209 1.00 75.45 C ATOM 36 NH1 ARG A 3 2.344 -0.277 -6.244 1.00 3.43 N ATOM 37 NH2 ARG A 3 2.798 0.110 -8.461 1.00 72.11 N ATOM 0 H ARG A 3 5.411 1.765 -2.270 1.00 33.15 H new ATOM 0 HA ARG A 3 7.247 1.821 -4.595 1.00 73.43 H new ATOM 0 HB2 ARG A 3 5.044 3.791 -4.464 1.00 33.51 H new ATOM 0 HB3 ARG A 3 5.656 2.881 -5.831 1.00 33.51 H new ATOM 0 HG2 ARG A 3 4.429 0.867 -5.031 1.00 73.33 H new ATOM 0 HG3 ARG A 3 3.807 1.789 -3.677 1.00 73.33 H new ATOM 0 HD2 ARG A 3 2.046 2.107 -5.111 1.00 73.42 H new ATOM 0 HD3 ARG A 3 3.033 3.456 -5.638 1.00 73.42 H new ATOM 0 HE ARG A 3 3.334 2.415 -7.692 1.00 32.31 H new ATOM 0 HH11 ARG A 3 2.288 0.055 -5.281 1.00 3.43 H new ATOM 0 HH12 ARG A 3 2.104 -1.243 -6.465 1.00 3.43 H new ATOM 0 HH21 ARG A 3 3.092 0.741 -9.206 1.00 72.11 H new ATOM 0 HH22 ARG A 3 2.557 -0.857 -8.677 1.00 72.11 H new ATOM 51 N GLY A 4 7.046 3.691 -2.008 1.00 70.31 N ATOM 52 CA GLY A 4 7.658 4.803 -1.305 1.00 10.21 C ATOM 53 C GLY A 4 9.138 4.588 -1.054 1.00 52.02 C ATOM 54 O GLY A 4 9.855 5.520 -0.693 1.00 44.44 O ATOM 0 H GLY A 4 6.489 3.069 -1.423 1.00 70.31 H new ATOM 0 HA2 GLY A 4 7.520 5.715 -1.885 1.00 10.21 H new ATOM 0 HA3 GLY A 4 7.149 4.951 -0.353 1.00 10.21 H new ATOM 58 N TRP A 5 9.594 3.356 -1.246 1.00 61.33 N ATOM 59 CA TRP A 5 10.998 3.020 -1.036 1.00 33.41 C ATOM 60 C TRP A 5 11.647 2.556 -2.335 1.00 33.12 C ATOM 61 O TRP A 5 12.870 2.460 -2.431 1.00 2.53 O ATOM 62 CB TRP A 5 11.130 1.932 0.031 1.00 62.22 C ATOM 63 CG TRP A 5 10.913 2.438 1.425 1.00 72.32 C ATOM 64 CD1 TRP A 5 10.691 3.732 1.802 1.00 13.45 C ATOM 65 CD2 TRP A 5 10.898 1.660 2.627 1.00 42.33 C ATOM 66 NE1 TRP A 5 10.539 3.805 3.166 1.00 43.43 N ATOM 67 CE2 TRP A 5 10.661 2.546 3.695 1.00 61.12 C ATOM 68 CE3 TRP A 5 11.059 0.300 2.904 1.00 73.12 C ATOM 69 CZ2 TRP A 5 10.584 2.116 5.017 1.00 3.41 C ATOM 70 CZ3 TRP A 5 10.983 -0.126 4.217 1.00 2.35 C ATOM 71 CH2 TRP A 5 10.746 0.779 5.259 1.00 51.44 C ATOM 0 H TRP A 5 9.013 2.573 -1.546 1.00 61.33 H new ATOM 0 HA TRP A 5 11.513 3.918 -0.695 1.00 33.41 H new ATOM 0 HB2 TRP A 5 10.410 1.140 -0.177 1.00 62.22 H new ATOM 0 HB3 TRP A 5 12.122 1.486 -0.036 1.00 62.22 H new ATOM 0 HD1 TRP A 5 10.642 4.574 1.127 1.00 13.45 H new ATOM 0 HE1 TRP A 5 10.364 4.657 3.698 1.00 43.43 H new ATOM 0 HE3 TRP A 5 11.240 -0.406 2.107 1.00 73.12 H new ATOM 0 HZ2 TRP A 5 10.403 2.812 5.822 1.00 3.41 H new ATOM 0 HZ3 TRP A 5 11.109 -1.175 4.443 1.00 2.35 H new ATOM 0 HH2 TRP A 5 10.690 0.414 6.274 1.00 51.44 H new ATOM 82 N LYS A 6 10.820 2.268 -3.335 1.00 3.24 N ATOM 83 CA LYS A 6 11.313 1.817 -4.630 1.00 74.20 C ATOM 84 C LYS A 6 11.036 2.857 -5.711 1.00 31.32 C ATOM 85 O LYS A 6 11.908 3.168 -6.523 1.00 13.24 O ATOM 86 CB LYS A 6 10.660 0.485 -5.010 1.00 2.44 C ATOM 87 CG LYS A 6 10.844 0.113 -6.471 1.00 34.54 C ATOM 88 CD LYS A 6 9.552 0.276 -7.255 1.00 53.31 C ATOM 89 CE LYS A 6 8.955 -1.071 -7.632 1.00 14.41 C ATOM 90 NZ LYS A 6 9.302 -1.461 -9.026 1.00 55.14 N ATOM 0 H LYS A 6 9.804 2.339 -3.272 1.00 3.24 H new ATOM 0 HA LYS A 6 12.391 1.679 -4.552 1.00 74.20 H new ATOM 0 HB2 LYS A 6 11.078 -0.306 -4.387 1.00 2.44 H new ATOM 0 HB3 LYS A 6 9.594 0.536 -4.788 1.00 2.44 H new ATOM 0 HG2 LYS A 6 11.620 0.739 -6.912 1.00 34.54 H new ATOM 0 HG3 LYS A 6 11.187 -0.919 -6.544 1.00 34.54 H new ATOM 0 HD2 LYS A 6 8.833 0.840 -6.661 1.00 53.31 H new ATOM 0 HD3 LYS A 6 9.744 0.856 -8.158 1.00 53.31 H new ATOM 0 HE2 LYS A 6 9.315 -1.834 -6.941 1.00 14.41 H new ATOM 0 HE3 LYS A 6 7.871 -1.030 -7.525 1.00 14.41 H new ATOM 0 HZ1 LYS A 6 8.876 -2.384 -9.244 1.00 55.14 H new ATOM 0 HZ2 LYS A 6 8.937 -0.746 -9.688 1.00 55.14 H new ATOM 0 HZ3 LYS A 6 10.336 -1.525 -9.122 1.00 55.14 H new ATOM 104 N ARG A 7 9.820 3.392 -5.714 1.00 32.10 N ATOM 105 CA ARG A 7 9.431 4.397 -6.695 1.00 51.12 C ATOM 106 C ARG A 7 9.915 5.782 -6.277 1.00 71.40 C ATOM 107 O ARG A 7 10.549 6.493 -7.058 1.00 64.12 O ATOM 108 CB ARG A 7 7.910 4.408 -6.869 1.00 61.24 C ATOM 109 CG ARG A 7 7.461 4.772 -8.275 1.00 52.05 C ATOM 110 CD ARG A 7 6.547 3.706 -8.861 1.00 72.13 C ATOM 111 NE ARG A 7 6.731 3.559 -10.302 1.00 54.44 N ATOM 112 CZ ARG A 7 5.918 2.850 -11.077 1.00 23.54 C ATOM 113 NH1 ARG A 7 4.872 2.227 -10.553 1.00 13.44 N ATOM 114 NH2 ARG A 7 6.152 2.763 -12.380 1.00 31.51 N ATOM 0 H ARG A 7 9.087 3.146 -5.048 1.00 32.10 H new ATOM 0 HA ARG A 7 9.898 4.140 -7.646 1.00 51.12 H new ATOM 0 HB2 ARG A 7 7.516 3.424 -6.614 1.00 61.24 H new ATOM 0 HB3 ARG A 7 7.477 5.117 -6.163 1.00 61.24 H new ATOM 0 HG2 ARG A 7 6.940 5.729 -8.255 1.00 52.05 H new ATOM 0 HG3 ARG A 7 8.334 4.897 -8.916 1.00 52.05 H new ATOM 0 HD2 ARG A 7 6.743 2.752 -8.371 1.00 72.13 H new ATOM 0 HD3 ARG A 7 5.509 3.964 -8.653 1.00 72.13 H new ATOM 0 HE ARG A 7 7.527 4.026 -10.737 1.00 54.44 H new ATOM 0 HH11 ARG A 7 4.689 2.291 -9.552 1.00 13.44 H new ATOM 0 HH12 ARG A 7 4.250 1.683 -11.151 1.00 13.44 H new ATOM 0 HH21 ARG A 7 6.956 3.241 -12.787 1.00 31.51 H new ATOM 0 HH22 ARG A 7 5.528 2.218 -12.975 1.00 31.51 H new ATOM 128 N LYS A 8 9.614 6.160 -5.039 1.00 52.25 N ATOM 129 CA LYS A 8 10.020 7.459 -4.514 1.00 52.20 C ATOM 130 C LYS A 8 11.537 7.611 -4.554 1.00 54.05 C ATOM 131 O LYS A 8 12.077 8.307 -5.415 1.00 5.32 O ATOM 132 CB LYS A 8 9.515 7.632 -3.080 1.00 32.22 C ATOM 133 CG LYS A 8 8.167 8.325 -2.988 1.00 51.41 C ATOM 134 CD LYS A 8 7.097 7.567 -3.754 1.00 1.11 C ATOM 135 CE LYS A 8 5.716 7.798 -3.161 1.00 32.10 C ATOM 136 NZ LYS A 8 4.664 7.863 -4.212 1.00 63.32 N ATOM 0 H LYS A 8 9.090 5.585 -4.380 1.00 52.25 H new ATOM 0 HA LYS A 8 9.579 8.232 -5.143 1.00 52.20 H new ATOM 0 HB2 LYS A 8 9.443 6.652 -2.609 1.00 32.22 H new ATOM 0 HB3 LYS A 8 10.248 8.205 -2.513 1.00 32.22 H new ATOM 0 HG2 LYS A 8 7.873 8.414 -1.942 1.00 51.41 H new ATOM 0 HG3 LYS A 8 8.250 9.338 -3.383 1.00 51.41 H new ATOM 0 HD2 LYS A 8 7.103 7.882 -4.797 1.00 1.11 H new ATOM 0 HD3 LYS A 8 7.326 6.501 -3.742 1.00 1.11 H new ATOM 0 HE2 LYS A 8 5.482 6.995 -2.462 1.00 32.10 H new ATOM 0 HE3 LYS A 8 5.717 8.727 -2.590 1.00 32.10 H new ATOM 0 HZ1 LYS A 8 3.738 8.021 -3.767 1.00 63.32 H new ATOM 0 HZ2 LYS A 8 4.873 8.646 -4.864 1.00 63.32 H new ATOM 0 HZ3 LYS A 8 4.645 6.967 -4.740 1.00 63.32 H new ATOM 150 N CYS A 9 12.217 6.958 -3.619 1.00 13.33 N ATOM 151 CA CYS A 9 13.672 7.022 -3.547 1.00 75.22 C ATOM 152 C CYS A 9 14.285 5.632 -3.689 1.00 63.21 C ATOM 153 O CYS A 9 14.039 4.734 -2.883 1.00 2.11 O ATOM 154 CB CYS A 9 14.112 7.654 -2.226 1.00 51.45 C ATOM 155 SG CYS A 9 15.011 9.211 -2.416 1.00 72.55 S ATOM 0 H CYS A 9 11.784 6.378 -2.900 1.00 13.33 H new ATOM 0 HA CYS A 9 14.024 7.641 -4.372 1.00 75.22 H new ATOM 0 HB2 CYS A 9 13.231 7.828 -1.608 1.00 51.45 H new ATOM 0 HB3 CYS A 9 14.743 6.946 -1.689 1.00 51.45 H new ATOM 0 HG CYS A 9 14.213 10.206 -2.164 1.00 72.55 H new ATOM 161 N PRO A 10 15.100 5.448 -4.738 1.00 12.51 N ATOM 162 CA PRO A 10 15.764 4.170 -5.010 1.00 1.22 C ATOM 163 C PRO A 10 16.847 3.850 -3.986 1.00 55.43 C ATOM 164 O PRO A 10 17.894 3.295 -4.328 1.00 32.12 O ATOM 165 CB PRO A 10 16.381 4.379 -6.395 1.00 10.31 C ATOM 166 CG PRO A 10 16.570 5.852 -6.507 1.00 12.21 C ATOM 167 CD PRO A 10 15.438 6.474 -5.738 1.00 74.31 C ATOM 0 HA PRO A 10 15.070 3.331 -4.960 1.00 1.22 H new ATOM 0 HB2 PRO A 10 17.329 3.850 -6.490 1.00 10.31 H new ATOM 0 HB3 PRO A 10 15.726 4.003 -7.181 1.00 10.31 H new ATOM 0 HG2 PRO A 10 17.533 6.154 -6.096 1.00 12.21 H new ATOM 0 HG3 PRO A 10 16.554 6.169 -7.550 1.00 12.21 H new ATOM 0 HD2 PRO A 10 15.739 7.410 -5.267 1.00 74.31 H new ATOM 0 HD3 PRO A 10 14.590 6.700 -6.384 1.00 74.31 H new ATOM 175 N LEU A 11 16.592 4.201 -2.732 1.00 64.02 N ATOM 176 CA LEU A 11 17.546 3.950 -1.657 1.00 14.22 C ATOM 177 C LEU A 11 17.317 2.575 -1.035 1.00 21.33 C ATOM 178 O LEU A 11 18.264 1.900 -0.629 1.00 21.30 O ATOM 179 CB LEU A 11 17.431 5.033 -0.583 1.00 11.33 C ATOM 180 CG LEU A 11 18.218 6.319 -0.841 1.00 2.44 C ATOM 181 CD1 LEU A 11 17.480 7.519 -0.267 1.00 43.10 C ATOM 182 CD2 LEU A 11 19.616 6.217 -0.251 1.00 20.43 C ATOM 0 H LEU A 11 15.732 4.661 -2.433 1.00 64.02 H new ATOM 0 HA LEU A 11 18.549 3.974 -2.083 1.00 14.22 H new ATOM 0 HB2 LEU A 11 16.378 5.292 -0.467 1.00 11.33 H new ATOM 0 HB3 LEU A 11 17.762 4.612 0.366 1.00 11.33 H new ATOM 0 HG LEU A 11 18.311 6.456 -1.918 1.00 2.44 H new ATOM 0 HD11 LEU A 11 18.054 8.425 -0.460 1.00 43.10 H new ATOM 0 HD12 LEU A 11 16.500 7.603 -0.738 1.00 43.10 H new ATOM 0 HD13 LEU A 11 17.356 7.390 0.808 1.00 43.10 H new ATOM 0 HD21 LEU A 11 20.161 7.141 -0.444 1.00 20.43 H new ATOM 0 HD22 LEU A 11 19.546 6.055 0.825 1.00 20.43 H new ATOM 0 HD23 LEU A 11 20.144 5.381 -0.710 1.00 20.43 H new ATOM 194 N PHE A 12 16.055 2.166 -0.966 1.00 11.02 N ATOM 195 CA PHE A 12 15.701 0.872 -0.395 1.00 34.33 C ATOM 196 C PHE A 12 15.260 -0.101 -1.485 1.00 45.21 C ATOM 197 O PHE A 12 15.382 -1.316 -1.334 1.00 24.04 O ATOM 198 CB PHE A 12 14.587 1.034 0.641 1.00 13.34 C ATOM 199 CG PHE A 12 15.003 0.650 2.033 1.00 4.12 C ATOM 200 CD1 PHE A 12 14.270 -0.275 2.758 1.00 2.30 C ATOM 201 CD2 PHE A 12 16.125 1.216 2.616 1.00 65.34 C ATOM 202 CE1 PHE A 12 14.649 -0.631 4.038 1.00 11.25 C ATOM 203 CE2 PHE A 12 16.509 0.864 3.896 1.00 3.54 C ATOM 204 CZ PHE A 12 15.769 -0.059 4.609 1.00 51.12 C ATOM 0 H PHE A 12 15.260 2.712 -1.298 1.00 11.02 H new ATOM 0 HA PHE A 12 16.586 0.465 0.095 1.00 34.33 H new ATOM 0 HB2 PHE A 12 14.252 2.071 0.643 1.00 13.34 H new ATOM 0 HB3 PHE A 12 13.734 0.424 0.344 1.00 13.34 H new ATOM 0 HD1 PHE A 12 13.392 -0.723 2.317 1.00 2.30 H new ATOM 0 HD2 PHE A 12 16.706 1.940 2.064 1.00 65.34 H new ATOM 0 HE1 PHE A 12 14.070 -1.356 4.591 1.00 11.25 H new ATOM 0 HE2 PHE A 12 17.387 1.310 4.339 1.00 3.54 H new ATOM 0 HZ PHE A 12 16.066 -0.333 5.611 1.00 51.12 H new ATOM 214 N GLY A 13 14.746 0.444 -2.583 1.00 14.50 N ATOM 215 CA GLY A 13 14.293 -0.389 -3.682 1.00 33.21 C ATOM 216 C GLY A 13 15.440 -1.059 -4.412 1.00 74.54 C ATOM 217 O GLY A 13 15.896 -2.132 -4.017 1.00 14.33 O ATOM 0 H GLY A 13 14.635 1.447 -2.731 1.00 14.50 H new ATOM 0 HA2 GLY A 13 13.614 -1.152 -3.300 1.00 33.21 H new ATOM 0 HA3 GLY A 13 13.725 0.220 -4.385 1.00 33.21 H new ATOM 221 N LYS A 14 15.906 -0.427 -5.485 1.00 41.12 N ATOM 222 CA LYS A 14 17.007 -0.967 -6.273 1.00 51.14 C ATOM 223 C LYS A 14 18.258 -1.139 -5.417 1.00 23.01 C ATOM 224 O LYS A 14 19.124 -1.957 -5.724 1.00 54.32 O ATOM 225 CB LYS A 14 17.311 -0.048 -7.459 1.00 62.33 C ATOM 226 CG LYS A 14 18.021 1.236 -7.067 1.00 44.41 C ATOM 227 CD LYS A 14 18.267 2.127 -8.273 1.00 60.34 C ATOM 228 CE LYS A 14 19.269 1.502 -9.232 1.00 14.15 C ATOM 229 NZ LYS A 14 18.678 1.272 -10.579 1.00 25.52 N ATOM 0 H LYS A 14 15.538 0.460 -5.828 1.00 41.12 H new ATOM 0 HA LYS A 14 16.707 -1.946 -6.646 1.00 51.14 H new ATOM 0 HB2 LYS A 14 17.926 -0.588 -8.178 1.00 62.33 H new ATOM 0 HB3 LYS A 14 16.377 0.202 -7.963 1.00 62.33 H new ATOM 0 HG2 LYS A 14 17.422 1.774 -6.332 1.00 44.41 H new ATOM 0 HG3 LYS A 14 18.972 0.996 -6.590 1.00 44.41 H new ATOM 0 HD2 LYS A 14 17.326 2.305 -8.793 1.00 60.34 H new ATOM 0 HD3 LYS A 14 18.636 3.097 -7.941 1.00 60.34 H new ATOM 0 HE2 LYS A 14 20.139 2.153 -9.323 1.00 14.15 H new ATOM 0 HE3 LYS A 14 19.621 0.555 -8.823 1.00 14.15 H new ATOM 0 HZ1 LYS A 14 19.392 0.845 -11.203 1.00 25.52 H new ATOM 0 HZ2 LYS A 14 17.863 0.631 -10.496 1.00 25.52 H new ATOM 0 HZ3 LYS A 14 18.365 2.179 -10.980 1.00 25.52 H new ATOM 243 N GLY A 15 18.343 -0.364 -4.340 1.00 20.24 N ATOM 244 CA GLY A 15 19.491 -0.448 -3.455 1.00 62.31 C ATOM 245 C GLY A 15 19.164 -1.139 -2.146 1.00 61.43 C ATOM 246 O GLY A 15 19.718 -0.799 -1.102 1.00 13.30 O ATOM 0 H GLY A 15 17.638 0.320 -4.064 1.00 20.24 H new ATOM 0 HA2 GLY A 15 20.294 -0.988 -3.957 1.00 62.31 H new ATOM 0 HA3 GLY A 15 19.862 0.556 -3.250 1.00 62.31 H new ATOM 250 N GLY A 16 18.260 -2.113 -2.202 1.00 32.43 N ATOM 251 CA GLY A 16 17.875 -2.837 -1.005 1.00 50.35 C ATOM 252 C GLY A 16 18.723 -4.073 -0.777 1.00 62.11 C ATOM 253 O GLY A 16 18.397 -5.155 -1.262 1.00 73.03 O ATOM 0 H GLY A 16 17.788 -2.413 -3.055 1.00 32.43 H new ATOM 0 HA2 GLY A 16 17.961 -2.177 -0.142 1.00 50.35 H new ATOM 0 HA3 GLY A 16 16.827 -3.128 -1.081 1.00 50.35 H new ATOM 258 N LYS B 1 18.256 3.138 6.382 1.00 31.34 N ATOM 259 CA LYS B 1 17.685 4.380 5.874 1.00 44.14 C ATOM 260 C LYS B 1 16.306 4.139 5.271 1.00 65.23 C ATOM 261 O LYS B 1 16.186 3.739 4.112 1.00 5.03 O ATOM 262 CB LYS B 1 18.611 5.001 4.825 1.00 44.12 C ATOM 263 CG LYS B 1 19.704 5.873 5.419 1.00 74.30 C ATOM 264 CD LYS B 1 20.893 5.992 4.481 1.00 52.42 C ATOM 265 CE LYS B 1 22.117 6.542 5.198 1.00 64.04 C ATOM 266 NZ LYS B 1 22.709 5.544 6.130 1.00 31.23 N ATOM 0 H1 LYS B 1 18.437 3.231 7.402 1.00 31.34 H new ATOM 0 H2 LYS B 1 17.589 2.357 6.218 1.00 31.34 H new ATOM 0 H3 LYS B 1 19.150 2.939 5.889 1.00 31.34 H new ATOM 0 HA LYS B 1 17.580 5.070 6.711 1.00 44.14 H new ATOM 0 HB2 LYS B 1 19.071 4.204 4.241 1.00 44.12 H new ATOM 0 HB3 LYS B 1 18.015 5.599 4.135 1.00 44.12 H new ATOM 0 HG2 LYS B 1 19.305 6.865 5.630 1.00 74.30 H new ATOM 0 HG3 LYS B 1 20.030 5.452 6.370 1.00 74.30 H new ATOM 0 HD2 LYS B 1 21.125 5.013 4.061 1.00 52.42 H new ATOM 0 HD3 LYS B 1 20.635 6.644 3.646 1.00 52.42 H new ATOM 0 HE2 LYS B 1 22.865 6.841 4.463 1.00 64.04 H new ATOM 0 HE3 LYS B 1 21.840 7.438 5.753 1.00 64.04 H new ATOM 0 HZ1 LYS B 1 23.665 5.849 6.403 1.00 31.23 H new ATOM 0 HZ2 LYS B 1 22.114 5.467 6.980 1.00 31.23 H new ATOM 0 HZ3 LYS B 1 22.762 4.618 5.659 1.00 31.23 H new ATOM 280 N TYR B 2 15.268 4.384 6.062 1.00 75.14 N ATOM 281 CA TYR B 2 13.896 4.191 5.605 1.00 71.03 C ATOM 282 C TYR B 2 13.113 5.499 5.669 1.00 30.14 C ATOM 283 O TYR B 2 12.504 5.918 4.686 1.00 43.21 O ATOM 284 CB TYR B 2 13.200 3.124 6.450 1.00 75.24 C ATOM 285 CG TYR B 2 13.829 2.922 7.810 1.00 1.33 C ATOM 286 CD1 TYR B 2 14.895 2.047 7.981 1.00 52.52 C ATOM 287 CD2 TYR B 2 13.358 3.606 8.923 1.00 53.11 C ATOM 288 CE1 TYR B 2 15.472 1.859 9.222 1.00 52.33 C ATOM 289 CE2 TYR B 2 13.931 3.426 10.168 1.00 53.34 C ATOM 290 CZ TYR B 2 14.987 2.551 10.311 1.00 54.44 C ATOM 291 OH TYR B 2 15.559 2.367 11.549 1.00 12.44 O ATOM 0 H TYR B 2 15.350 4.717 7.023 1.00 75.14 H new ATOM 0 HA TYR B 2 13.928 3.858 4.568 1.00 71.03 H new ATOM 0 HB2 TYR B 2 12.154 3.401 6.581 1.00 75.24 H new ATOM 0 HB3 TYR B 2 13.214 2.178 5.909 1.00 75.24 H new ATOM 0 HD1 TYR B 2 15.279 1.505 7.129 1.00 52.52 H new ATOM 0 HD2 TYR B 2 12.530 4.290 8.814 1.00 53.11 H new ATOM 0 HE1 TYR B 2 16.299 1.174 9.338 1.00 52.33 H new ATOM 0 HE2 TYR B 2 13.554 3.967 11.023 1.00 53.34 H new ATOM 0 HH TYR B 2 15.101 2.929 12.208 1.00 12.44 H new ATOM 301 N GLU B 3 13.134 6.137 6.835 1.00 15.12 N ATOM 302 CA GLU B 3 12.424 7.396 7.029 1.00 51.41 C ATOM 303 C GLU B 3 12.845 8.424 5.981 1.00 1.44 C ATOM 304 O GLU B 3 12.004 9.099 5.387 1.00 53.22 O ATOM 305 CB GLU B 3 12.689 7.945 8.433 1.00 2.21 C ATOM 306 CG GLU B 3 14.164 8.026 8.787 1.00 13.10 C ATOM 307 CD GLU B 3 14.396 8.433 10.229 1.00 31.14 C ATOM 308 OE1 GLU B 3 13.951 7.694 11.132 1.00 20.33 O ATOM 309 OE2 GLU B 3 15.021 9.491 10.454 1.00 74.41 O ATOM 0 H GLU B 3 13.634 5.803 7.659 1.00 15.12 H new ATOM 0 HA GLU B 3 11.357 7.204 6.917 1.00 51.41 H new ATOM 0 HB2 GLU B 3 12.250 8.939 8.514 1.00 2.21 H new ATOM 0 HB3 GLU B 3 12.183 7.313 9.163 1.00 2.21 H new ATOM 0 HG2 GLU B 3 14.631 7.058 8.607 1.00 13.10 H new ATOM 0 HG3 GLU B 3 14.653 8.743 8.128 1.00 13.10 H new ATOM 316 N ILE B 4 14.150 8.536 5.762 1.00 62.15 N ATOM 317 CA ILE B 4 14.682 9.480 4.787 1.00 62.13 C ATOM 318 C ILE B 4 14.326 9.060 3.365 1.00 24.44 C ATOM 319 O ILE B 4 14.578 9.794 2.408 1.00 45.51 O ATOM 320 CB ILE B 4 16.212 9.608 4.905 1.00 62.42 C ATOM 321 CG1 ILE B 4 16.892 8.326 4.419 1.00 73.21 C ATOM 322 CG2 ILE B 4 16.609 9.914 6.341 1.00 5.44 C ATOM 323 CD1 ILE B 4 17.565 8.471 3.072 1.00 14.42 C ATOM 0 H ILE B 4 14.859 7.985 6.246 1.00 62.15 H new ATOM 0 HA ILE B 4 14.227 10.447 5.002 1.00 62.13 H new ATOM 0 HB ILE B 4 16.543 10.433 4.274 1.00 62.42 H new ATOM 0 HG12 ILE B 4 17.634 8.017 5.155 1.00 73.21 H new ATOM 0 HG13 ILE B 4 16.149 7.530 4.361 1.00 73.21 H new ATOM 0 HG21 ILE B 4 17.693 10.001 6.408 1.00 5.44 H new ATOM 0 HG22 ILE B 4 16.149 10.852 6.654 1.00 5.44 H new ATOM 0 HG23 ILE B 4 16.269 9.109 6.992 1.00 5.44 H new ATOM 0 HD11 ILE B 4 18.025 7.524 2.791 1.00 14.42 H new ATOM 0 HD12 ILE B 4 16.824 8.750 2.323 1.00 14.42 H new ATOM 0 HD13 ILE B 4 18.331 9.244 3.130 1.00 14.42 H new ATOM 335 N THR B 5 13.736 7.877 3.234 1.00 4.24 N ATOM 336 CA THR B 5 13.344 7.360 1.928 1.00 23.03 C ATOM 337 C THR B 5 11.848 7.534 1.694 1.00 44.35 C ATOM 338 O THR B 5 11.389 7.596 0.553 1.00 1.32 O ATOM 339 CB THR B 5 13.703 5.869 1.784 1.00 35.34 C ATOM 340 OG1 THR B 5 15.116 5.688 1.933 1.00 65.03 O ATOM 341 CG2 THR B 5 13.259 5.333 0.431 1.00 21.53 C ATOM 0 H THR B 5 13.519 7.258 4.015 1.00 4.24 H new ATOM 0 HA THR B 5 13.895 7.934 1.183 1.00 23.03 H new ATOM 0 HB THR B 5 13.182 5.316 2.565 1.00 35.34 H new ATOM 0 HG1 THR B 5 15.290 5.062 2.667 1.00 65.03 H new ATOM 0 HG21 THR B 5 13.523 4.278 0.353 1.00 21.53 H new ATOM 0 HG22 THR B 5 12.179 5.445 0.332 1.00 21.53 H new ATOM 0 HG23 THR B 5 13.756 5.891 -0.362 1.00 21.53 H new ATOM 349 N THR B 6 11.089 7.615 2.783 1.00 63.53 N ATOM 350 CA THR B 6 9.643 7.783 2.697 1.00 43.54 C ATOM 351 C THR B 6 9.225 9.181 3.137 1.00 22.11 C ATOM 352 O THR B 6 8.051 9.543 3.050 1.00 50.31 O ATOM 353 CB THR B 6 8.905 6.742 3.559 1.00 64.24 C ATOM 354 OG1 THR B 6 9.819 6.123 4.470 1.00 44.33 O ATOM 355 CG2 THR B 6 8.252 5.681 2.687 1.00 74.41 C ATOM 0 H THR B 6 11.452 7.567 3.735 1.00 63.53 H new ATOM 0 HA THR B 6 9.369 7.638 1.652 1.00 43.54 H new ATOM 0 HB THR B 6 8.126 7.256 4.121 1.00 64.24 H new ATOM 0 HG1 THR B 6 9.566 6.346 5.390 1.00 44.33 H new ATOM 0 HG21 THR B 6 7.737 4.957 3.319 1.00 74.41 H new ATOM 0 HG22 THR B 6 7.534 6.153 2.016 1.00 74.41 H new ATOM 0 HG23 THR B 6 9.016 5.171 2.100 1.00 74.41 H new ATOM 363 N ILE B 7 10.191 9.962 3.607 1.00 34.42 N ATOM 364 CA ILE B 7 9.922 11.321 4.058 1.00 4.31 C ATOM 365 C ILE B 7 10.458 12.347 3.065 1.00 21.24 C ATOM 366 O ILE B 7 9.847 13.393 2.846 1.00 21.14 O ATOM 367 CB ILE B 7 10.545 11.589 5.442 1.00 44.31 C ATOM 368 CG1 ILE B 7 9.880 10.710 6.503 1.00 24.42 C ATOM 369 CG2 ILE B 7 10.413 13.061 5.806 1.00 73.41 C ATOM 370 CD1 ILE B 7 10.517 10.827 7.870 1.00 40.12 C ATOM 0 H ILE B 7 11.167 9.677 3.685 1.00 34.42 H new ATOM 0 HA ILE B 7 8.839 11.420 4.130 1.00 4.31 H new ATOM 0 HB ILE B 7 11.605 11.339 5.402 1.00 44.31 H new ATOM 0 HG12 ILE B 7 8.826 10.979 6.578 1.00 24.42 H new ATOM 0 HG13 ILE B 7 9.921 9.670 6.180 1.00 24.42 H new ATOM 0 HG21 ILE B 7 10.857 13.235 6.786 1.00 73.41 H new ATOM 0 HG22 ILE B 7 10.928 13.668 5.061 1.00 73.41 H new ATOM 0 HG23 ILE B 7 9.359 13.336 5.832 1.00 73.41 H new ATOM 0 HD11 ILE B 7 9.995 10.177 8.572 1.00 40.12 H new ATOM 0 HD12 ILE B 7 11.564 10.530 7.810 1.00 40.12 H new ATOM 0 HD13 ILE B 7 10.452 11.859 8.215 1.00 40.12 H new ATOM 382 N HIS B 8 11.604 12.039 2.466 1.00 32.25 N ATOM 383 CA HIS B 8 12.222 12.934 1.493 1.00 74.41 C ATOM 384 C HIS B 8 11.332 13.097 0.263 1.00 43.21 C ATOM 385 O HIS B 8 11.299 14.161 -0.353 1.00 13.54 O ATOM 386 CB HIS B 8 13.593 12.400 1.077 1.00 44.20 C ATOM 387 CG HIS B 8 14.489 13.445 0.487 1.00 64.53 C ATOM 388 ND1 HIS B 8 14.340 13.926 -0.797 1.00 70.32 N ATOM 389 CD2 HIS B 8 15.546 14.105 1.014 1.00 63.12 C ATOM 390 CE1 HIS B 8 15.269 14.834 -1.036 1.00 33.42 C ATOM 391 NE2 HIS B 8 16.015 14.961 0.048 1.00 62.24 N ATOM 0 H HIS B 8 12.123 11.178 2.637 1.00 32.25 H new ATOM 0 HA HIS B 8 12.347 13.910 1.962 1.00 74.41 H new ATOM 0 HB2 HIS B 8 14.083 11.962 1.947 1.00 44.20 H new ATOM 0 HB3 HIS B 8 13.457 11.598 0.351 1.00 44.20 H new ATOM 0 HD2 HIS B 8 15.946 13.982 2.009 1.00 63.12 H new ATOM 0 HE1 HIS B 8 15.397 15.379 -1.959 1.00 33.42 H new ATOM 0 HE2 HIS B 8 16.810 15.592 0.150 1.00 62.24 H new ATOM 399 N ASN B 9 10.615 12.034 -0.087 1.00 60.42 N ATOM 400 CA ASN B 9 9.727 12.059 -1.244 1.00 0.42 C ATOM 401 C ASN B 9 8.266 12.118 -0.807 1.00 22.32 C ATOM 402 O ASN B 9 7.364 11.777 -1.573 1.00 75.41 O ATOM 403 CB ASN B 9 9.961 10.826 -2.120 1.00 60.52 C ATOM 404 CG ASN B 9 11.420 10.646 -2.487 1.00 42.41 C ATOM 405 OD1 ASN B 9 12.268 10.429 -1.621 1.00 11.41 O ATOM 406 ND2 ASN B 9 11.721 10.736 -3.778 1.00 30.03 N ATOM 0 H ASN B 9 10.631 11.145 0.413 1.00 60.42 H new ATOM 0 HA ASN B 9 9.951 12.955 -1.823 1.00 0.42 H new ATOM 0 HB2 ASN B 9 9.609 9.938 -1.594 1.00 60.52 H new ATOM 0 HB3 ASN B 9 9.368 10.913 -3.031 1.00 60.52 H new ATOM 0 HD21 ASN B 9 12.687 10.624 -4.085 1.00 30.03 H new ATOM 0 HD22 ASN B 9 10.986 10.917 -4.462 1.00 30.03 H new ATOM 413 N LEU B 10 8.042 12.551 0.429 1.00 12.12 N ATOM 414 CA LEU B 10 6.691 12.656 0.968 1.00 31.05 C ATOM 415 C LEU B 10 6.364 14.097 1.346 1.00 32.23 C ATOM 416 O LEU B 10 5.205 14.511 1.316 1.00 13.21 O ATOM 417 CB LEU B 10 6.537 11.748 2.191 1.00 41.42 C ATOM 418 CG LEU B 10 5.437 12.135 3.180 1.00 74.24 C ATOM 419 CD1 LEU B 10 4.065 11.965 2.545 1.00 22.24 C ATOM 420 CD2 LEU B 10 5.546 11.305 4.450 1.00 43.22 C ATOM 0 H LEU B 10 8.778 12.835 1.076 1.00 12.12 H new ATOM 0 HA LEU B 10 5.993 12.336 0.195 1.00 31.05 H new ATOM 0 HB2 LEU B 10 6.344 10.733 1.843 1.00 41.42 H new ATOM 0 HB3 LEU B 10 7.487 11.727 2.725 1.00 41.42 H new ATOM 0 HG LEU B 10 5.565 13.185 3.444 1.00 74.24 H new ATOM 0 HD11 LEU B 10 3.294 12.245 3.263 1.00 22.24 H new ATOM 0 HD12 LEU B 10 3.990 12.604 1.665 1.00 22.24 H new ATOM 0 HD13 LEU B 10 3.926 10.924 2.251 1.00 22.24 H new ATOM 0 HD21 LEU B 10 4.755 11.594 5.142 1.00 43.22 H new ATOM 0 HD22 LEU B 10 5.444 10.248 4.204 1.00 43.22 H new ATOM 0 HD23 LEU B 10 6.517 11.477 4.915 1.00 43.22 H new ATOM 432 N PHE B 11 7.394 14.858 1.698 1.00 40.31 N ATOM 433 CA PHE B 11 7.218 16.254 2.081 1.00 11.11 C ATOM 434 C PHE B 11 6.464 17.023 1.000 1.00 24.41 C ATOM 435 O PHE B 11 5.833 18.043 1.274 1.00 61.42 O ATOM 436 CB PHE B 11 8.577 16.911 2.336 1.00 34.23 C ATOM 437 CG PHE B 11 8.947 16.975 3.791 1.00 65.12 C ATOM 438 CD1 PHE B 11 8.537 15.984 4.668 1.00 12.41 C ATOM 439 CD2 PHE B 11 9.703 18.028 4.279 1.00 35.22 C ATOM 440 CE1 PHE B 11 8.877 16.041 6.006 1.00 72.21 C ATOM 441 CE2 PHE B 11 10.047 18.089 5.617 1.00 61.44 C ATOM 442 CZ PHE B 11 9.632 17.095 6.482 1.00 50.12 C ATOM 0 H PHE B 11 8.360 14.532 1.726 1.00 40.31 H new ATOM 0 HA PHE B 11 6.631 16.282 2.999 1.00 11.11 H new ATOM 0 HB2 PHE B 11 9.346 16.358 1.797 1.00 34.23 H new ATOM 0 HB3 PHE B 11 8.566 17.921 1.927 1.00 34.23 H new ATOM 0 HD1 PHE B 11 7.945 15.158 4.302 1.00 12.41 H new ATOM 0 HD2 PHE B 11 10.027 18.809 3.608 1.00 35.22 H new ATOM 0 HE1 PHE B 11 8.552 15.262 6.679 1.00 72.21 H new ATOM 0 HE2 PHE B 11 10.640 18.913 5.985 1.00 61.44 H new ATOM 0 HZ PHE B 11 9.897 17.142 7.528 1.00 50.12 H new ATOM 452 N ARG B 12 6.535 16.525 -0.231 1.00 1.31 N ATOM 453 CA ARG B 12 5.862 17.165 -1.355 1.00 12.33 C ATOM 454 C ARG B 12 4.348 17.023 -1.233 1.00 13.44 C ATOM 455 O ARG B 12 3.611 18.004 -1.335 1.00 72.44 O ATOM 456 CB ARG B 12 6.338 16.557 -2.675 1.00 53.25 C ATOM 457 CG ARG B 12 7.373 17.404 -3.397 1.00 31.52 C ATOM 458 CD ARG B 12 7.867 16.721 -4.663 1.00 15.12 C ATOM 459 NE ARG B 12 9.291 16.956 -4.893 1.00 35.11 N ATOM 460 CZ ARG B 12 9.966 16.434 -5.909 1.00 0.10 C ATOM 461 NH1 ARG B 12 9.352 15.652 -6.787 1.00 63.31 N ATOM 462 NH2 ARG B 12 11.261 16.694 -6.052 1.00 51.11 N ATOM 0 H ARG B 12 7.052 15.680 -0.475 1.00 1.31 H new ATOM 0 HA ARG B 12 6.113 18.226 -1.341 1.00 12.33 H new ATOM 0 HB2 ARG B 12 6.760 15.571 -2.480 1.00 53.25 H new ATOM 0 HB3 ARG B 12 5.479 16.412 -3.330 1.00 53.25 H new ATOM 0 HG2 ARG B 12 6.940 18.372 -3.650 1.00 31.52 H new ATOM 0 HG3 ARG B 12 8.216 17.595 -2.733 1.00 31.52 H new ATOM 0 HD2 ARG B 12 7.684 15.649 -4.591 1.00 15.12 H new ATOM 0 HD3 ARG B 12 7.297 17.086 -5.517 1.00 15.12 H new ATOM 0 HE ARG B 12 9.793 17.554 -4.237 1.00 35.11 H new ATOM 0 HH11 ARG B 12 8.358 15.450 -6.682 1.00 63.31 H new ATOM 0 HH12 ARG B 12 9.874 15.253 -7.567 1.00 63.31 H new ATOM 0 HH21 ARG B 12 11.738 17.296 -5.380 1.00 51.11 H new ATOM 0 HH22 ARG B 12 11.779 16.292 -6.834 1.00 51.11 H new ATOM 476 N LYS B 13 3.890 15.795 -1.016 1.00 11.54 N ATOM 477 CA LYS B 13 2.464 15.523 -0.879 1.00 32.10 C ATOM 478 C LYS B 13 2.166 14.834 0.448 1.00 13.04 C ATOM 479 O LYS B 13 1.680 13.702 0.478 1.00 24.23 O ATOM 480 CB LYS B 13 1.978 14.651 -2.039 1.00 12.11 C ATOM 481 CG LYS B 13 1.558 15.445 -3.263 1.00 23.41 C ATOM 482 CD LYS B 13 1.329 14.542 -4.463 1.00 13.50 C ATOM 483 CE LYS B 13 1.320 15.332 -5.763 1.00 25.31 C ATOM 484 NZ LYS B 13 -0.067 15.610 -6.232 1.00 72.55 N ATOM 0 H LYS B 13 4.486 14.972 -0.931 1.00 11.54 H new ATOM 0 HA LYS B 13 1.934 16.475 -0.900 1.00 32.10 H new ATOM 0 HB2 LYS B 13 2.772 13.959 -2.320 1.00 12.11 H new ATOM 0 HB3 LYS B 13 1.135 14.048 -1.701 1.00 12.11 H new ATOM 0 HG2 LYS B 13 0.645 15.998 -3.043 1.00 23.41 H new ATOM 0 HG3 LYS B 13 2.326 16.181 -3.502 1.00 23.41 H new ATOM 0 HD2 LYS B 13 2.111 13.783 -4.503 1.00 13.50 H new ATOM 0 HD3 LYS B 13 0.381 14.017 -4.349 1.00 13.50 H new ATOM 0 HE2 LYS B 13 1.851 16.273 -5.620 1.00 25.31 H new ATOM 0 HE3 LYS B 13 1.858 14.776 -6.530 1.00 25.31 H new ATOM 0 HZ1 LYS B 13 -0.031 16.150 -7.120 1.00 72.55 H new ATOM 0 HZ2 LYS B 13 -0.566 14.712 -6.393 1.00 72.55 H new ATOM 0 HZ3 LYS B 13 -0.573 16.163 -5.511 1.00 72.55 H new ATOM 498 N LEU B 14 2.458 15.523 1.546 1.00 52.22 N ATOM 499 CA LEU B 14 2.219 14.979 2.878 1.00 14.12 C ATOM 500 C LEU B 14 0.819 14.382 2.980 1.00 60.32 C ATOM 501 O LEU B 14 0.566 13.500 3.801 1.00 12.42 O ATOM 502 CB LEU B 14 2.399 16.069 3.936 1.00 51.34 C ATOM 503 CG LEU B 14 1.308 17.137 3.991 1.00 62.44 C ATOM 504 CD1 LEU B 14 0.222 16.741 4.979 1.00 62.31 C ATOM 505 CD2 LEU B 14 1.902 18.489 4.363 1.00 63.30 C ATOM 0 H LEU B 14 2.861 16.460 1.540 1.00 52.22 H new ATOM 0 HA LEU B 14 2.946 14.186 3.055 1.00 14.12 H new ATOM 0 HB2 LEU B 14 2.462 15.591 4.914 1.00 51.34 H new ATOM 0 HB3 LEU B 14 3.355 16.563 3.761 1.00 51.34 H new ATOM 0 HG LEU B 14 0.858 17.220 3.002 1.00 62.44 H new ATOM 0 HD11 LEU B 14 -0.546 17.514 5.004 1.00 62.31 H new ATOM 0 HD12 LEU B 14 -0.224 15.796 4.670 1.00 62.31 H new ATOM 0 HD13 LEU B 14 0.657 16.629 5.972 1.00 62.31 H new ATOM 0 HD21 LEU B 14 1.110 19.237 4.397 1.00 63.30 H new ATOM 0 HD22 LEU B 14 2.379 18.420 5.341 1.00 63.30 H new ATOM 0 HD23 LEU B 14 2.643 18.779 3.618 1.00 63.30 H new ATOM 517 N THR B 15 -0.088 14.866 2.137 1.00 35.20 N ATOM 518 CA THR B 15 -1.461 14.380 2.131 1.00 71.31 C ATOM 519 C THR B 15 -1.516 12.882 2.406 1.00 61.23 C ATOM 520 O THR B 15 -2.314 12.419 3.223 1.00 50.15 O ATOM 521 CB THR B 15 -2.154 14.669 0.785 1.00 0.12 C ATOM 522 OG1 THR B 15 -3.423 14.009 0.736 1.00 43.52 O ATOM 523 CG2 THR B 15 -1.290 14.205 -0.378 1.00 64.34 C ATOM 0 H THR B 15 0.104 15.595 1.450 1.00 35.20 H new ATOM 0 HA THR B 15 -1.987 14.912 2.924 1.00 71.31 H new ATOM 0 HB THR B 15 -2.302 15.746 0.701 1.00 0.12 H new ATOM 0 HG1 THR B 15 -3.858 14.199 -0.122 1.00 43.52 H new ATOM 0 HG21 THR B 15 -1.799 14.419 -1.318 1.00 64.34 H new ATOM 0 HG22 THR B 15 -0.335 14.731 -0.355 1.00 64.34 H new ATOM 0 HG23 THR B 15 -1.115 13.132 -0.296 1.00 64.34 H new ATOM 531 N HIS B 16 -0.663 12.127 1.721 1.00 53.20 N ATOM 532 CA HIS B 16 -0.613 10.679 1.893 1.00 70.54 C ATOM 533 C HIS B 16 0.360 10.298 3.004 1.00 64.30 C ATOM 534 O HIS B 16 1.530 10.678 2.974 1.00 55.32 O ATOM 535 CB HIS B 16 -0.203 10.003 0.584 1.00 12.51 C ATOM 536 CG HIS B 16 0.990 10.632 -0.067 1.00 41.10 C ATOM 537 ND1 HIS B 16 2.275 10.478 0.407 1.00 2.14 N ATOM 538 CD2 HIS B 16 1.086 11.421 -1.163 1.00 23.11 C ATOM 539 CE1 HIS B 16 3.111 11.146 -0.369 1.00 64.34 C ATOM 540 NE2 HIS B 16 2.414 11.727 -1.330 1.00 54.30 N ATOM 0 H HIS B 16 0.003 12.494 1.041 1.00 53.20 H new ATOM 0 HA HIS B 16 -1.609 10.336 2.173 1.00 70.54 H new ATOM 0 HB2 HIS B 16 0.012 8.952 0.779 1.00 12.51 H new ATOM 0 HB3 HIS B 16 -1.043 10.033 -0.110 1.00 12.51 H new ATOM 0 HD1 HIS B 16 2.539 9.934 1.228 1.00 2.14 H new ATOM 0 HD2 HIS B 16 0.270 11.749 -1.790 1.00 23.11 H new ATOM 0 HE1 HIS B 16 4.182 11.207 -0.240 1.00 64.34 H new ATOM 548 N ARG B 17 -0.133 9.545 3.982 1.00 33.12 N ATOM 549 CA ARG B 17 0.693 9.113 5.104 1.00 72.52 C ATOM 550 C ARG B 17 1.339 7.761 4.815 1.00 11.05 C ATOM 551 O ARG B 17 1.662 7.007 5.735 1.00 74.14 O ATOM 552 CB ARG B 17 -0.147 9.029 6.380 1.00 13.15 C ATOM 553 CG ARG B 17 -0.458 10.383 6.995 1.00 65.24 C ATOM 554 CD ARG B 17 0.806 11.080 7.476 1.00 13.41 C ATOM 555 NE ARG B 17 0.507 12.209 8.354 1.00 22.45 N ATOM 556 CZ ARG B 17 0.083 13.389 7.916 1.00 70.41 C ATOM 557 NH1 ARG B 17 -0.093 13.593 6.617 1.00 51.12 N ATOM 558 NH2 ARG B 17 -0.167 14.367 8.777 1.00 73.41 N ATOM 0 H ARG B 17 -1.100 9.221 4.020 1.00 33.12 H new ATOM 0 HA ARG B 17 1.484 9.850 5.246 1.00 72.52 H new ATOM 0 HB2 ARG B 17 -1.083 8.518 6.155 1.00 13.15 H new ATOM 0 HB3 ARG B 17 0.381 8.419 7.113 1.00 13.15 H new ATOM 0 HG2 ARG B 17 -0.964 11.010 6.261 1.00 65.24 H new ATOM 0 HG3 ARG B 17 -1.145 10.255 7.832 1.00 65.24 H new ATOM 0 HD2 ARG B 17 1.435 10.365 8.006 1.00 13.41 H new ATOM 0 HD3 ARG B 17 1.377 11.430 6.616 1.00 13.41 H new ATOM 0 HE ARG B 17 0.631 12.084 9.359 1.00 22.45 H new ATOM 0 HH11 ARG B 17 0.097 12.843 5.953 1.00 51.12 H new ATOM 0 HH12 ARG B 17 -0.419 14.500 6.283 1.00 51.12 H new ATOM 0 HH21 ARG B 17 -0.034 14.213 9.776 1.00 73.41 H new ATOM 0 HH22 ARG B 17 -0.493 15.273 8.439 1.00 73.41 H new ATOM 572 N LEU B 18 1.521 7.459 3.534 1.00 24.12 N ATOM 573 CA LEU B 18 2.126 6.198 3.124 1.00 72.32 C ATOM 574 C LEU B 18 3.399 5.921 3.919 1.00 34.22 C ATOM 575 O LEU B 18 3.792 4.768 4.100 1.00 41.44 O ATOM 576 CB LEU B 18 2.441 6.223 1.628 1.00 60.54 C ATOM 577 CG LEU B 18 3.401 7.319 1.162 1.00 31.05 C ATOM 578 CD1 LEU B 18 4.844 6.903 1.405 1.00 23.11 C ATOM 579 CD2 LEU B 18 3.175 7.636 -0.309 1.00 3.40 C ATOM 0 H LEU B 18 1.258 8.071 2.762 1.00 24.12 H new ATOM 0 HA LEU B 18 1.413 5.399 3.325 1.00 72.32 H new ATOM 0 HB2 LEU B 18 2.862 5.257 1.350 1.00 60.54 H new ATOM 0 HB3 LEU B 18 1.504 6.332 1.082 1.00 60.54 H new ATOM 0 HG LEU B 18 3.202 8.221 1.741 1.00 31.05 H new ATOM 0 HD11 LEU B 18 5.513 7.695 1.067 1.00 23.11 H new ATOM 0 HD12 LEU B 18 4.998 6.728 2.470 1.00 23.11 H new ATOM 0 HD13 LEU B 18 5.057 5.988 0.852 1.00 23.11 H new ATOM 0 HD21 LEU B 18 3.867 8.418 -0.623 1.00 3.40 H new ATOM 0 HD22 LEU B 18 3.346 6.739 -0.905 1.00 3.40 H new ATOM 0 HD23 LEU B 18 2.150 7.978 -0.454 1.00 3.40 H new ATOM 591 N PHE B 19 4.038 6.986 4.392 1.00 11.44 N ATOM 592 CA PHE B 19 5.266 6.858 5.168 1.00 74.13 C ATOM 593 C PHE B 19 5.069 5.906 6.345 1.00 51.34 C ATOM 594 O PHE B 19 5.840 4.964 6.531 1.00 10.43 O ATOM 595 CB PHE B 19 5.718 8.228 5.677 1.00 65.41 C ATOM 596 CG PHE B 19 6.778 8.155 6.738 1.00 31.01 C ATOM 597 CD1 PHE B 19 7.762 7.181 6.686 1.00 15.02 C ATOM 598 CD2 PHE B 19 6.789 9.058 7.788 1.00 62.24 C ATOM 599 CE1 PHE B 19 8.740 7.110 7.661 1.00 51.10 C ATOM 600 CE2 PHE B 19 7.764 8.992 8.766 1.00 43.03 C ATOM 601 CZ PHE B 19 8.740 8.016 8.703 1.00 42.35 C ATOM 0 H PHE B 19 3.726 7.947 4.252 1.00 11.44 H new ATOM 0 HA PHE B 19 6.037 6.448 4.516 1.00 74.13 H new ATOM 0 HB2 PHE B 19 6.096 8.812 4.838 1.00 65.41 H new ATOM 0 HB3 PHE B 19 4.855 8.762 6.074 1.00 65.41 H new ATOM 0 HD1 PHE B 19 7.765 6.469 5.874 1.00 15.02 H new ATOM 0 HD2 PHE B 19 6.028 9.822 7.843 1.00 62.24 H new ATOM 0 HE1 PHE B 19 9.503 6.347 7.608 1.00 51.10 H new ATOM 0 HE2 PHE B 19 7.763 9.703 9.579 1.00 43.03 H new ATOM 0 HZ PHE B 19 9.501 7.962 9.467 1.00 42.35 H new ATOM 611 N ARG B 20 4.032 6.161 7.136 1.00 54.34 N ATOM 612 CA ARG B 20 3.734 5.328 8.295 1.00 72.41 C ATOM 613 C ARG B 20 2.495 4.474 8.048 1.00 44.41 C ATOM 614 O ARG B 20 2.450 3.302 8.423 1.00 12.14 O ATOM 615 CB ARG B 20 3.527 6.199 9.536 1.00 55.44 C ATOM 616 CG ARG B 20 2.591 7.374 9.305 1.00 51.22 C ATOM 617 CD ARG B 20 2.384 8.181 10.578 1.00 41.24 C ATOM 618 NE ARG B 20 1.251 7.692 11.358 1.00 63.53 N ATOM 619 CZ ARG B 20 0.869 8.225 12.514 1.00 71.21 C ATOM 620 NH1 ARG B 20 1.527 9.258 13.020 1.00 73.22 N ATOM 621 NH2 ARG B 20 -0.174 7.724 13.165 1.00 23.14 N ATOM 0 H ARG B 20 3.385 6.937 6.996 1.00 54.34 H new ATOM 0 HA ARG B 20 4.583 4.665 8.462 1.00 72.41 H new ATOM 0 HB2 ARG B 20 3.129 5.581 10.341 1.00 55.44 H new ATOM 0 HB3 ARG B 20 4.494 6.575 9.871 1.00 55.44 H new ATOM 0 HG2 ARG B 20 3.000 8.019 8.527 1.00 51.22 H new ATOM 0 HG3 ARG B 20 1.629 7.009 8.944 1.00 51.22 H new ATOM 0 HD2 ARG B 20 3.288 8.138 11.186 1.00 41.24 H new ATOM 0 HD3 ARG B 20 2.222 9.228 10.321 1.00 41.24 H new ATOM 0 HE ARG B 20 0.724 6.898 10.996 1.00 63.53 H new ATOM 0 HH11 ARG B 20 2.328 9.646 12.522 1.00 73.22 H new ATOM 0 HH12 ARG B 20 1.232 9.665 13.907 1.00 73.22 H new ATOM 0 HH21 ARG B 20 -0.683 6.929 12.778 1.00 23.14 H new ATOM 0 HH22 ARG B 20 -0.466 8.134 14.052 1.00 23.14 H new ATOM 635 N ARG B 21 1.489 5.069 7.414 1.00 12.23 N ATOM 636 CA ARG B 21 0.248 4.363 7.117 1.00 40.31 C ATOM 637 C ARG B 21 0.507 3.170 6.202 1.00 42.14 C ATOM 638 O ARG B 21 -0.323 2.269 6.093 1.00 3.44 O ATOM 639 CB ARG B 21 -0.759 5.312 6.465 1.00 74.10 C ATOM 640 CG ARG B 21 -1.381 6.302 7.435 1.00 23.32 C ATOM 641 CD ARG B 21 -2.164 5.592 8.530 1.00 63.22 C ATOM 642 NE ARG B 21 -3.370 6.327 8.905 1.00 41.25 N ATOM 643 CZ ARG B 21 -3.352 7.477 9.568 1.00 73.42 C ATOM 644 NH1 ARG B 21 -2.198 8.022 9.927 1.00 54.24 N ATOM 645 NH2 ARG B 21 -4.491 8.087 9.873 1.00 0.24 N ATOM 0 H ARG B 21 1.509 6.038 7.096 1.00 12.23 H new ATOM 0 HA ARG B 21 -0.166 3.995 8.056 1.00 40.31 H new ATOM 0 HB2 ARG B 21 -0.262 5.863 5.667 1.00 74.10 H new ATOM 0 HB3 ARG B 21 -1.551 4.724 6.001 1.00 74.10 H new ATOM 0 HG2 ARG B 21 -0.599 6.914 7.884 1.00 23.32 H new ATOM 0 HG3 ARG B 21 -2.042 6.978 6.893 1.00 23.32 H new ATOM 0 HD2 ARG B 21 -2.439 4.594 8.190 1.00 63.22 H new ATOM 0 HD3 ARG B 21 -1.529 5.466 9.407 1.00 63.22 H new ATOM 0 HE ARG B 21 -4.275 5.935 8.643 1.00 41.25 H new ATOM 0 HH11 ARG B 21 -1.320 7.558 9.694 1.00 54.24 H new ATOM 0 HH12 ARG B 21 -2.188 8.906 10.436 1.00 54.24 H new ATOM 0 HH21 ARG B 21 -5.381 7.672 9.598 1.00 0.24 H new ATOM 0 HH22 ARG B 21 -4.476 8.971 10.382 1.00 0.24 H new ATOM 659 N ASN B 22 1.663 3.173 5.546 1.00 22.41 N ATOM 660 CA ASN B 22 2.029 2.092 4.640 1.00 23.41 C ATOM 661 C ASN B 22 3.366 1.475 5.042 1.00 13.42 C ATOM 662 O ASN B 22 3.457 0.273 5.288 1.00 71.43 O ATOM 663 CB ASN B 22 2.105 2.608 3.201 1.00 22.13 C ATOM 664 CG ASN B 22 1.689 1.559 2.189 1.00 1.03 C ATOM 665 OD1 ASN B 22 0.944 0.633 2.507 1.00 44.21 O ATOM 666 ND2 ASN B 22 2.171 1.700 0.958 1.00 72.24 N ATOM 0 H ASN B 22 2.362 3.912 5.625 1.00 22.41 H new ATOM 0 HA ASN B 22 1.260 1.322 4.703 1.00 23.41 H new ATOM 0 HB2 ASN B 22 1.464 3.483 3.097 1.00 22.13 H new ATOM 0 HB3 ASN B 22 3.124 2.932 2.987 1.00 22.13 H new ATOM 0 HD21 ASN B 22 1.926 1.025 0.234 1.00 72.24 H new ATOM 0 HD22 ASN B 22 2.786 2.483 0.738 1.00 72.24 H new ATOM 673 N PHE B 23 4.400 2.308 5.106 1.00 73.12 N ATOM 674 CA PHE B 23 5.732 1.844 5.478 1.00 73.21 C ATOM 675 C PHE B 23 5.936 1.932 6.987 1.00 1.43 C ATOM 676 O PHE B 23 7.064 1.866 7.477 1.00 25.35 O ATOM 677 CB PHE B 23 6.801 2.669 4.758 1.00 71.53 C ATOM 678 CG PHE B 23 6.913 2.357 3.292 1.00 4.15 C ATOM 679 CD1 PHE B 23 6.205 3.096 2.357 1.00 32.42 C ATOM 680 CD2 PHE B 23 7.725 1.325 2.850 1.00 11.01 C ATOM 681 CE1 PHE B 23 6.307 2.812 1.008 1.00 45.14 C ATOM 682 CE2 PHE B 23 7.830 1.037 1.503 1.00 72.35 C ATOM 683 CZ PHE B 23 7.119 1.781 0.581 1.00 14.53 C ATOM 0 H PHE B 23 4.341 3.306 4.905 1.00 73.12 H new ATOM 0 HA PHE B 23 5.824 0.800 5.177 1.00 73.21 H new ATOM 0 HB2 PHE B 23 6.574 3.728 4.880 1.00 71.53 H new ATOM 0 HB3 PHE B 23 7.766 2.493 5.234 1.00 71.53 H new ATOM 0 HD1 PHE B 23 5.567 3.903 2.686 1.00 32.42 H new ATOM 0 HD2 PHE B 23 8.282 0.739 3.566 1.00 11.01 H new ATOM 0 HE1 PHE B 23 5.752 3.396 0.289 1.00 45.14 H new ATOM 0 HE2 PHE B 23 8.467 0.231 1.171 1.00 72.35 H new ATOM 0 HZ PHE B 23 7.199 1.556 -0.472 1.00 14.53 H new ATOM 693 N GLY B 24 4.838 2.082 7.719 1.00 71.12 N ATOM 694 CA GLY B 24 4.917 2.178 9.166 1.00 2.42 C ATOM 695 C GLY B 24 4.305 0.978 9.860 1.00 0.52 C ATOM 696 O GLY B 24 4.629 0.687 11.012 1.00 62.30 O ATOM 0 H GLY B 24 3.894 2.139 7.337 1.00 71.12 H new ATOM 0 HA2 GLY B 24 5.961 2.273 9.464 1.00 2.42 H new ATOM 0 HA3 GLY B 24 4.407 3.084 9.495 1.00 2.42 H new ATOM 700 N TYR B 25 3.419 0.279 9.160 1.00 62.22 N ATOM 701 CA TYR B 25 2.756 -0.894 9.719 1.00 34.34 C ATOM 702 C TYR B 25 3.675 -2.113 9.670 1.00 53.13 C ATOM 703 O TYR B 25 3.397 -3.139 10.290 1.00 62.24 O ATOM 704 CB TYR B 25 1.463 -1.187 8.957 1.00 4.13 C ATOM 705 CG TYR B 25 0.247 -1.298 9.849 1.00 41.54 C ATOM 706 CD1 TYR B 25 -0.154 -2.527 10.358 1.00 52.05 C ATOM 707 CD2 TYR B 25 -0.500 -0.175 10.182 1.00 33.10 C ATOM 708 CE1 TYR B 25 -1.265 -2.633 11.174 1.00 64.11 C ATOM 709 CE2 TYR B 25 -1.611 -0.272 10.998 1.00 51.24 C ATOM 710 CZ TYR B 25 -1.989 -1.503 11.491 1.00 50.13 C ATOM 711 OH TYR B 25 -3.097 -1.604 12.302 1.00 10.30 O ATOM 0 H TYR B 25 3.143 0.504 8.204 1.00 62.22 H new ATOM 0 HA TYR B 25 2.516 -0.682 10.761 1.00 34.34 H new ATOM 0 HB2 TYR B 25 1.295 -0.397 8.225 1.00 4.13 H new ATOM 0 HB3 TYR B 25 1.582 -2.117 8.401 1.00 4.13 H new ATOM 0 HD1 TYR B 25 0.411 -3.414 10.112 1.00 52.05 H new ATOM 0 HD2 TYR B 25 -0.207 0.790 9.796 1.00 33.10 H new ATOM 0 HE1 TYR B 25 -1.564 -3.596 11.561 1.00 64.11 H new ATOM 0 HE2 TYR B 25 -2.180 0.611 11.248 1.00 51.24 H new ATOM 0 HH TYR B 25 -3.492 -0.716 12.428 1.00 10.30 H new ATOM 721 N THR B 26 4.770 -1.990 8.928 1.00 75.22 N ATOM 722 CA THR B 26 5.731 -3.079 8.796 1.00 54.11 C ATOM 723 C THR B 26 6.947 -2.849 9.685 1.00 53.22 C ATOM 724 O THR B 26 7.310 -3.707 10.492 1.00 2.30 O ATOM 725 CB THR B 26 6.198 -3.242 7.338 1.00 53.50 C ATOM 726 OG1 THR B 26 5.344 -4.164 6.650 1.00 21.50 O ATOM 727 CG2 THR B 26 7.635 -3.739 7.282 1.00 12.53 C ATOM 0 H THR B 26 5.014 -1.147 8.409 1.00 75.22 H new ATOM 0 HA THR B 26 5.222 -3.990 9.110 1.00 54.11 H new ATOM 0 HB THR B 26 6.147 -2.267 6.853 1.00 53.50 H new ATOM 0 HG1 THR B 26 5.647 -4.261 5.723 1.00 21.50 H new ATOM 0 HG21 THR B 26 7.943 -3.846 6.242 1.00 12.53 H new ATOM 0 HG22 THR B 26 8.287 -3.023 7.781 1.00 12.53 H new ATOM 0 HG23 THR B 26 7.706 -4.705 7.783 1.00 12.53 H new ATOM 735 N LEU B 27 7.574 -1.688 9.534 1.00 40.11 N ATOM 736 CA LEU B 27 8.751 -1.345 10.325 1.00 31.24 C ATOM 737 C LEU B 27 8.368 -1.048 11.771 1.00 71.11 C ATOM 738 O LEU B 27 9.222 -0.715 12.593 1.00 12.34 O ATOM 739 CB LEU B 27 9.465 -0.137 9.716 1.00 53.42 C ATOM 740 CG LEU B 27 10.928 -0.348 9.324 1.00 71.11 C ATOM 741 CD1 LEU B 27 11.507 0.920 8.716 1.00 23.20 C ATOM 742 CD2 LEU B 27 11.745 -0.785 10.531 1.00 15.32 C ATOM 0 H LEU B 27 7.287 -0.968 8.871 1.00 40.11 H new ATOM 0 HA LEU B 27 9.426 -2.201 10.316 1.00 31.24 H new ATOM 0 HB2 LEU B 27 8.914 0.176 8.829 1.00 53.42 H new ATOM 0 HB3 LEU B 27 9.416 0.686 10.429 1.00 53.42 H new ATOM 0 HG LEU B 27 10.973 -1.138 8.574 1.00 71.11 H new ATOM 0 HD11 LEU B 27 12.549 0.750 8.444 1.00 23.20 H new ATOM 0 HD12 LEU B 27 10.938 1.189 7.826 1.00 23.20 H new ATOM 0 HD13 LEU B 27 11.450 1.731 9.442 1.00 23.20 H new ATOM 0 HD21 LEU B 27 12.784 -0.931 10.234 1.00 15.32 H new ATOM 0 HD22 LEU B 27 11.693 -0.017 11.303 1.00 15.32 H new ATOM 0 HD23 LEU B 27 11.345 -1.721 10.922 1.00 15.32 H new ATOM 754 N ARG B 28 7.081 -1.172 12.074 1.00 42.12 N ATOM 755 CA ARG B 28 6.584 -0.918 13.421 1.00 5.14 C ATOM 756 C ARG B 28 7.385 -1.706 14.453 1.00 54.30 C ATOM 757 O ARG B 28 7.720 -1.190 15.519 1.00 33.45 O ATOM 758 CB ARG B 28 5.103 -1.286 13.519 1.00 53.45 C ATOM 759 CG ARG B 28 4.793 -2.696 13.048 1.00 15.04 C ATOM 760 CD ARG B 28 3.371 -3.103 13.403 1.00 65.53 C ATOM 761 NE ARG B 28 3.307 -4.462 13.935 1.00 32.02 N ATOM 762 CZ ARG B 28 2.229 -4.972 14.520 1.00 33.20 C ATOM 763 NH1 ARG B 28 1.129 -4.241 14.645 1.00 23.43 N ATOM 764 NH2 ARG B 28 2.247 -6.217 14.979 1.00 12.44 N ATOM 0 H ARG B 28 6.362 -1.447 11.405 1.00 42.12 H new ATOM 0 HA ARG B 28 6.701 0.145 13.630 1.00 5.14 H new ATOM 0 HB2 ARG B 28 4.778 -1.178 14.554 1.00 53.45 H new ATOM 0 HB3 ARG B 28 4.522 -0.579 12.927 1.00 53.45 H new ATOM 0 HG2 ARG B 28 4.932 -2.759 11.969 1.00 15.04 H new ATOM 0 HG3 ARG B 28 5.496 -3.395 13.501 1.00 15.04 H new ATOM 0 HD2 ARG B 28 2.967 -2.407 14.138 1.00 65.53 H new ATOM 0 HD3 ARG B 28 2.741 -3.031 12.516 1.00 65.53 H new ATOM 0 HE ARG B 28 4.135 -5.051 13.853 1.00 32.02 H new ATOM 0 HH11 ARG B 28 1.109 -3.284 14.291 1.00 23.43 H new ATOM 0 HH12 ARG B 28 0.303 -4.636 15.095 1.00 23.43 H new ATOM 0 HH21 ARG B 28 3.090 -6.784 14.883 1.00 12.44 H new ATOM 0 HH22 ARG B 28 1.418 -6.607 15.428 1.00 12.44 H new