USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 260 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 4 SER OG : rot 180:sc= -0.0224 USER MOD Single : A 10 ASN :FLIP amide:sc= -0.117 F(o=-2.1,f=-0.12) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.546 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= -0.894! USER MOD Single : A 33 ASN :FLIP amide:sc= -10.8! C(o=-18!,f=-11!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 81:sc= -0.0799 USER MOD Single : A 42 ASN :FLIP amide:sc= -35.2! C(o=-47!,f=-35!) USER MOD Single : A 44 HIS :FLIP no HD1:sc= -68.4! C(o=-71!,f=-68!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 148:sc= 1.38 USER MOD ----------------------------------------------------------------- ATOM 15 N CYS A 2 10.224 -3.620 -3.507 1.00 0.00 N ATOM 16 CA CYS A 2 11.638 -3.580 -3.837 1.00 0.00 C ATOM 17 C CYS A 2 12.179 -5.010 -3.804 1.00 0.00 C ATOM 18 O CYS A 2 12.929 -5.415 -4.690 1.00 0.00 O ATOM 19 CB CYS A 2 12.413 -2.653 -2.899 1.00 0.00 C ATOM 20 SG CYS A 2 14.114 -2.256 -3.443 1.00 0.00 S ATOM 0 HA CYS A 2 11.769 -3.166 -4.837 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.856 -1.723 -2.789 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.461 -3.115 -1.913 1.00 0.00 H new ATOM 24 N GLU A 3 11.779 -5.736 -2.771 1.00 0.00 N ATOM 25 CA GLU A 3 12.215 -7.112 -2.608 1.00 0.00 C ATOM 26 C GLU A 3 11.029 -8.005 -2.235 1.00 0.00 C ATOM 27 O GLU A 3 10.958 -9.158 -2.654 1.00 0.00 O ATOM 28 CB GLU A 3 13.330 -7.216 -1.566 1.00 0.00 C ATOM 29 CG GLU A 3 12.817 -6.836 -0.176 1.00 0.00 C ATOM 30 CD GLU A 3 13.941 -6.252 0.682 1.00 0.00 C ATOM 31 OE1 GLU A 3 14.627 -6.999 1.396 1.00 0.00 O ATOM 32 OE2 GLU A 3 14.091 -4.974 0.590 1.00 0.00 O ATOM 0 H GLU A 3 11.157 -5.397 -2.038 1.00 0.00 H new ATOM 0 HA GLU A 3 12.620 -7.458 -3.559 1.00 0.00 H new ATOM 0 HB2 GLU A 3 13.722 -8.233 -1.548 1.00 0.00 H new ATOM 0 HB3 GLU A 3 14.156 -6.561 -1.845 1.00 0.00 H new ATOM 0 HG2 GLU A 3 12.010 -6.109 -0.268 1.00 0.00 H new ATOM 0 HG3 GLU A 3 12.399 -7.715 0.315 1.00 0.00 H new ATOM 38 N SER A 4 10.127 -7.435 -1.449 1.00 0.00 N ATOM 39 CA SER A 4 8.947 -8.164 -1.013 1.00 0.00 C ATOM 40 C SER A 4 8.540 -7.710 0.390 1.00 0.00 C ATOM 41 O SER A 4 7.436 -8.003 0.845 1.00 0.00 O ATOM 42 CB SER A 4 9.196 -9.674 -1.031 1.00 0.00 C ATOM 43 OG SER A 4 8.293 -10.374 -0.179 1.00 0.00 O ATOM 0 H SER A 4 10.189 -6.478 -1.103 1.00 0.00 H new ATOM 0 HA SER A 4 8.135 -7.948 -1.707 1.00 0.00 H new ATOM 0 HB2 SER A 4 9.095 -10.046 -2.051 1.00 0.00 H new ATOM 0 HB3 SER A 4 10.220 -9.876 -0.718 1.00 0.00 H new ATOM 0 HG SER A 4 8.483 -11.335 -0.219 1.00 0.00 H new ATOM 48 N GLY A 5 9.455 -7.001 1.037 1.00 0.00 N ATOM 49 CA GLY A 5 9.204 -6.503 2.379 1.00 0.00 C ATOM 50 C GLY A 5 8.320 -5.255 2.344 1.00 0.00 C ATOM 51 O GLY A 5 8.477 -4.403 1.471 1.00 0.00 O ATOM 0 H GLY A 5 10.370 -6.760 0.657 1.00 0.00 H new ATOM 0 HA2 GLY A 5 8.721 -7.278 2.974 1.00 0.00 H new ATOM 0 HA3 GLY A 5 10.150 -6.269 2.867 1.00 0.00 H new ATOM 55 N PRO A 6 7.385 -5.187 3.329 1.00 0.00 N ATOM 56 CA PRO A 6 6.475 -4.057 3.420 1.00 0.00 C ATOM 57 C PRO A 6 7.192 -2.819 3.964 1.00 0.00 C ATOM 58 O PRO A 6 8.258 -2.929 4.566 1.00 0.00 O ATOM 59 CB PRO A 6 5.345 -4.532 4.319 1.00 0.00 C ATOM 60 CG PRO A 6 5.889 -5.737 5.070 1.00 0.00 C ATOM 61 CD PRO A 6 7.169 -6.178 4.379 1.00 0.00 C ATOM 0 HA PRO A 6 6.089 -3.748 2.448 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.039 -3.747 5.010 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.466 -4.801 3.733 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.086 -5.481 6.111 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.159 -6.546 5.073 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.006 -6.205 5.076 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.069 -7.180 3.963 1.00 0.00 H new ATOM 66 N CYS A 7 6.575 -1.669 3.733 1.00 0.00 N ATOM 67 CA CYS A 7 7.140 -0.411 4.193 1.00 0.00 C ATOM 68 C CYS A 7 8.254 -0.004 3.227 1.00 0.00 C ATOM 69 O CYS A 7 9.388 0.230 3.644 1.00 0.00 O ATOM 70 CB CYS A 7 7.642 -0.510 5.634 1.00 0.00 C ATOM 71 SG CYS A 7 6.578 0.312 6.876 1.00 0.00 S ATOM 0 H CYS A 7 5.690 -1.582 3.234 1.00 0.00 H new ATOM 0 HA CYS A 7 6.367 0.357 4.199 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.738 -1.563 5.899 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.640 -0.075 5.687 1.00 0.00 H new ATOM 75 N CYS A 8 7.894 0.068 1.954 1.00 0.00 N ATOM 76 CA CYS A 8 8.849 0.443 0.925 1.00 0.00 C ATOM 77 C CYS A 8 8.115 0.498 -0.415 1.00 0.00 C ATOM 78 O CYS A 8 8.621 0.013 -1.425 1.00 0.00 O ATOM 79 CB CYS A 8 10.041 -0.516 0.884 1.00 0.00 C ATOM 80 SG CYS A 8 9.667 -2.178 0.217 1.00 0.00 S ATOM 0 H CYS A 8 6.953 -0.127 1.611 1.00 0.00 H new ATOM 0 HA CYS A 8 9.264 1.425 1.151 1.00 0.00 H new ATOM 0 HB2 CYS A 8 10.830 -0.067 0.281 1.00 0.00 H new ATOM 0 HB3 CYS A 8 10.436 -0.626 1.894 1.00 0.00 H new ATOM 84 N ARG A 9 6.931 1.094 -0.382 1.00 0.00 N ATOM 85 CA ARG A 9 6.122 1.219 -1.581 1.00 0.00 C ATOM 86 C ARG A 9 6.930 0.805 -2.813 1.00 0.00 C ATOM 87 O ARG A 9 6.697 -0.260 -3.384 1.00 0.00 O ATOM 88 CB ARG A 9 5.626 2.655 -1.765 1.00 0.00 C ATOM 89 CG ARG A 9 6.504 3.640 -0.991 1.00 0.00 C ATOM 90 CD ARG A 9 6.436 5.037 -1.610 1.00 0.00 C ATOM 91 NE ARG A 9 7.231 5.989 -0.802 1.00 0.00 N ATOM 92 CZ ARG A 9 7.753 7.138 -1.282 1.00 0.00 C ATOM 93 NH1 ARG A 9 7.569 7.488 -2.572 1.00 0.00 N ATOM 94 NH2 ARG A 9 8.447 7.913 -0.469 1.00 0.00 N ATOM 0 H ARG A 9 6.513 1.495 0.458 1.00 0.00 H new ATOM 0 HA ARG A 9 5.261 0.561 -1.469 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.631 2.912 -2.824 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.594 2.734 -1.422 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.180 3.683 0.049 1.00 0.00 H new ATOM 0 HG3 ARG A 9 7.536 3.289 -0.989 1.00 0.00 H new ATOM 0 HD2 ARG A 9 6.815 5.010 -2.632 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.399 5.370 -1.663 1.00 0.00 H new ATOM 0 HE ARG A 9 7.395 5.763 0.179 1.00 0.00 H new ATOM 0 HH11 ARG A 9 7.032 6.883 -3.193 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.967 8.358 -2.926 1.00 0.00 H new ATOM 0 HH21 ARG A 9 8.582 7.640 0.505 1.00 0.00 H new ATOM 0 HH22 ARG A 9 8.849 8.785 -0.814 1.00 0.00 H new ATOM 104 N ASN A 10 7.864 1.667 -3.185 1.00 0.00 N ATOM 105 CA ASN A 10 8.709 1.405 -4.338 1.00 0.00 C ATOM 106 C ASN A 10 10.177 1.501 -3.921 1.00 0.00 C ATOM 107 O ASN A 10 10.999 2.056 -4.650 1.00 0.00 O ATOM 108 CB ASN A 10 8.464 2.432 -5.446 1.00 0.00 C ATOM 109 CG ASN A 10 8.051 3.784 -4.859 1.00 0.00 C ATOM 110 OD1 ASN A 10 8.907 4.269 -3.964 1.00 0.00 O flip ATOM 111 ND2 ASN A 10 7.024 4.349 -5.197 1.00 0.00 N flip ATOM 0 H ASN A 10 8.055 2.548 -2.708 1.00 0.00 H new ATOM 0 HA ASN A 10 8.471 0.409 -4.711 1.00 0.00 H new ATOM 0 HB2 ASN A 10 9.368 2.551 -6.042 1.00 0.00 H new ATOM 0 HB3 ASN A 10 7.685 2.070 -6.117 1.00 0.00 H new ATOM 0 HD21 ASN A 10 6.411 3.921 -5.890 1.00 0.00 H new ATOM 0 HD22 ASN A 10 6.779 5.250 -4.786 1.00 0.00 H new ATOM 117 N CYS A 11 10.464 0.951 -2.750 1.00 0.00 N ATOM 118 CA CYS A 11 11.820 0.968 -2.228 1.00 0.00 C ATOM 119 C CYS A 11 12.136 2.388 -1.755 1.00 0.00 C ATOM 120 O CYS A 11 12.911 3.101 -2.392 1.00 0.00 O ATOM 121 CB CYS A 11 12.832 0.473 -3.264 1.00 0.00 C ATOM 122 SG CYS A 11 14.304 -0.359 -2.564 1.00 0.00 S ATOM 0 H CYS A 11 9.781 0.491 -2.148 1.00 0.00 H new ATOM 0 HA CYS A 11 11.896 0.281 -1.386 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.329 -0.218 -3.941 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.162 1.322 -3.863 1.00 0.00 H new ATOM 126 N LYS A 12 11.519 2.758 -0.642 1.00 0.00 N ATOM 127 CA LYS A 12 11.725 4.080 -0.076 1.00 0.00 C ATOM 128 C LYS A 12 10.749 4.290 1.085 1.00 0.00 C ATOM 129 O LYS A 12 11.026 5.064 2.000 1.00 0.00 O ATOM 130 CB LYS A 12 11.624 5.150 -1.164 1.00 0.00 C ATOM 131 CG LYS A 12 12.968 5.852 -1.370 1.00 0.00 C ATOM 132 CD LYS A 12 12.810 7.094 -2.250 1.00 0.00 C ATOM 133 CE LYS A 12 13.055 8.371 -1.444 1.00 0.00 C ATOM 134 NZ LYS A 12 14.082 9.209 -2.101 1.00 0.00 N ATOM 0 H LYS A 12 10.876 2.165 -0.117 1.00 0.00 H new ATOM 0 HA LYS A 12 12.732 4.167 0.332 1.00 0.00 H new ATOM 0 HB2 LYS A 12 11.301 4.693 -2.099 1.00 0.00 H new ATOM 0 HB3 LYS A 12 10.865 5.883 -0.889 1.00 0.00 H new ATOM 0 HG2 LYS A 12 13.385 6.137 -0.404 1.00 0.00 H new ATOM 0 HG3 LYS A 12 13.675 5.163 -1.831 1.00 0.00 H new ATOM 0 HD2 LYS A 12 13.511 7.045 -3.083 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.808 7.116 -2.678 1.00 0.00 H new ATOM 0 HE2 LYS A 12 12.125 8.932 -1.349 1.00 0.00 H new ATOM 0 HE3 LYS A 12 13.377 8.115 -0.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 14.236 10.072 -1.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 14.973 8.677 -2.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 13.760 9.469 -3.055 1.00 0.00 H new ATOM 143 N PHE A 13 9.629 3.588 1.009 1.00 0.00 N ATOM 144 CA PHE A 13 8.612 3.688 2.042 1.00 0.00 C ATOM 145 C PHE A 13 8.057 5.112 2.130 1.00 0.00 C ATOM 146 O PHE A 13 8.811 6.081 2.049 1.00 0.00 O ATOM 147 CB PHE A 13 9.286 3.333 3.369 1.00 0.00 C ATOM 148 CG PHE A 13 8.359 3.431 4.582 1.00 0.00 C ATOM 149 CD1 PHE A 13 7.082 2.970 4.503 1.00 0.00 C ATOM 150 CD2 PHE A 13 8.813 3.979 5.741 1.00 0.00 C ATOM 151 CE1 PHE A 13 6.223 3.060 5.629 1.00 0.00 C ATOM 152 CE2 PHE A 13 7.952 4.070 6.868 1.00 0.00 C ATOM 153 CZ PHE A 13 6.676 3.609 6.788 1.00 0.00 C ATOM 0 H PHE A 13 9.403 2.947 0.248 1.00 0.00 H new ATOM 0 HA PHE A 13 7.783 3.018 1.814 1.00 0.00 H new ATOM 0 HB2 PHE A 13 9.679 2.318 3.305 1.00 0.00 H new ATOM 0 HB3 PHE A 13 10.138 3.996 3.521 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.721 2.535 3.583 1.00 0.00 H new ATOM 0 HD2 PHE A 13 9.827 4.345 5.805 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.209 2.693 5.566 1.00 0.00 H new ATOM 0 HE2 PHE A 13 8.312 4.506 7.788 1.00 0.00 H new ATOM 0 HZ PHE A 13 6.022 3.679 7.645 1.00 0.00 H new ATOM 162 N LEU A 14 6.745 5.193 2.293 1.00 0.00 N ATOM 163 CA LEU A 14 6.081 6.481 2.393 1.00 0.00 C ATOM 164 C LEU A 14 5.935 6.862 3.868 1.00 0.00 C ATOM 165 O LEU A 14 6.781 7.566 4.418 1.00 0.00 O ATOM 166 CB LEU A 14 4.756 6.462 1.629 1.00 0.00 C ATOM 167 CG LEU A 14 4.256 7.815 1.121 1.00 0.00 C ATOM 168 CD1 LEU A 14 4.044 8.792 2.280 1.00 0.00 C ATOM 169 CD2 LEU A 14 5.197 8.385 0.057 1.00 0.00 C ATOM 0 H LEU A 14 6.124 4.387 2.358 1.00 0.00 H new ATOM 0 HA LEU A 14 6.683 7.257 1.921 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.861 5.792 0.776 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.991 6.035 2.278 1.00 0.00 H new ATOM 0 HG LEU A 14 3.287 7.663 0.645 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.688 9.746 1.891 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.306 8.383 2.970 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.987 8.943 2.806 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.817 9.347 -0.287 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.191 8.519 0.484 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.254 7.696 -0.785 1.00 0.00 H new ATOM 180 N LYS A 15 4.856 6.380 4.466 1.00 0.00 N ATOM 181 CA LYS A 15 4.588 6.660 5.867 1.00 0.00 C ATOM 182 C LYS A 15 3.340 5.892 6.306 1.00 0.00 C ATOM 183 O LYS A 15 2.258 6.468 6.410 1.00 0.00 O ATOM 184 CB LYS A 15 4.497 8.170 6.102 1.00 0.00 C ATOM 185 CG LYS A 15 3.239 8.751 5.453 1.00 0.00 C ATOM 186 CD LYS A 15 3.472 10.194 5.002 1.00 0.00 C ATOM 187 CE LYS A 15 3.585 11.133 6.204 1.00 0.00 C ATOM 188 NZ LYS A 15 2.300 11.826 6.445 1.00 0.00 N ATOM 0 H LYS A 15 4.157 5.797 4.006 1.00 0.00 H new ATOM 0 HA LYS A 15 5.412 6.312 6.491 1.00 0.00 H new ATOM 0 HB2 LYS A 15 4.486 8.375 7.172 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.381 8.659 5.693 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.952 8.140 4.597 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.411 8.717 6.161 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.383 10.250 4.406 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.651 10.515 4.361 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.870 10.566 7.090 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.372 11.866 6.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.395 12.459 7.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.043 12.383 5.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.557 11.124 6.635 1.00 0.00 H new ATOM 197 N GLU A 16 3.533 4.606 6.554 1.00 0.00 N ATOM 198 CA GLU A 16 2.436 3.753 6.980 1.00 0.00 C ATOM 199 C GLU A 16 1.095 4.437 6.708 1.00 0.00 C ATOM 200 O GLU A 16 0.724 5.382 7.401 1.00 0.00 O ATOM 201 CB GLU A 16 2.573 3.383 8.458 1.00 0.00 C ATOM 202 CG GLU A 16 3.551 2.221 8.644 1.00 0.00 C ATOM 203 CD GLU A 16 3.591 1.767 10.105 1.00 0.00 C ATOM 204 OE1 GLU A 16 2.542 1.449 10.684 1.00 0.00 O ATOM 205 OE2 GLU A 16 4.765 1.749 10.639 1.00 0.00 O ATOM 0 H GLU A 16 4.433 4.133 6.468 1.00 0.00 H new ATOM 0 HA GLU A 16 2.474 2.829 6.403 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.920 4.249 9.023 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.597 3.110 8.860 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.255 1.387 8.008 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.548 2.526 8.327 1.00 0.00 H new ATOM 211 N GLY A 17 0.404 3.933 5.695 1.00 0.00 N ATOM 212 CA GLY A 17 -0.887 4.484 5.323 1.00 0.00 C ATOM 213 C GLY A 17 -1.062 4.492 3.802 1.00 0.00 C ATOM 214 O GLY A 17 -2.149 4.774 3.301 1.00 0.00 O ATOM 0 H GLY A 17 0.715 3.149 5.121 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.683 3.897 5.781 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.978 5.499 5.709 1.00 0.00 H new ATOM 218 N THR A 18 0.026 4.181 3.113 1.00 0.00 N ATOM 219 CA THR A 18 0.006 4.149 1.660 1.00 0.00 C ATOM 220 C THR A 18 -0.863 2.993 1.163 1.00 0.00 C ATOM 221 O THR A 18 -0.346 1.952 0.759 1.00 0.00 O ATOM 222 CB THR A 18 1.453 4.076 1.170 1.00 0.00 C ATOM 223 OG1 THR A 18 2.226 4.060 2.367 1.00 0.00 O ATOM 224 CG2 THR A 18 1.897 5.356 0.458 1.00 0.00 C ATOM 0 H THR A 18 0.926 3.949 3.533 1.00 0.00 H new ATOM 0 HA THR A 18 -0.446 5.052 1.251 1.00 0.00 H new ATOM 0 HB THR A 18 1.563 3.228 0.494 1.00 0.00 H new ATOM 0 HG1 THR A 18 3.178 4.012 2.141 1.00 0.00 H new ATOM 0 HG21 THR A 18 2.931 5.250 0.131 1.00 0.00 H new ATOM 0 HG22 THR A 18 1.259 5.531 -0.408 1.00 0.00 H new ATOM 0 HG23 THR A 18 1.818 6.200 1.143 1.00 0.00 H new ATOM 232 N ILE A 19 -2.169 3.214 1.209 1.00 0.00 N ATOM 233 CA ILE A 19 -3.114 2.203 0.768 1.00 0.00 C ATOM 234 C ILE A 19 -2.823 1.838 -0.688 1.00 0.00 C ATOM 235 O ILE A 19 -2.618 2.717 -1.523 1.00 0.00 O ATOM 236 CB ILE A 19 -4.551 2.672 1.009 1.00 0.00 C ATOM 237 CG1 ILE A 19 -5.478 2.196 -0.111 1.00 0.00 C ATOM 238 CG2 ILE A 19 -4.608 4.190 1.195 1.00 0.00 C ATOM 239 CD1 ILE A 19 -6.160 3.382 -0.799 1.00 0.00 C ATOM 0 H ILE A 19 -2.594 4.078 1.545 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.997 1.292 1.354 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.907 2.221 1.935 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.907 1.625 -0.843 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.233 1.524 0.298 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.640 4.497 1.365 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.999 4.475 2.053 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.226 4.681 0.300 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.813 3.017 -1.591 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -6.750 3.936 -0.069 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.403 4.039 -1.227 1.00 0.00 H new ATOM 250 N CYS A 20 -2.813 0.538 -0.950 1.00 0.00 N ATOM 251 CA CYS A 20 -2.551 0.047 -2.290 1.00 0.00 C ATOM 252 C CYS A 20 -3.389 0.863 -3.276 1.00 0.00 C ATOM 253 O CYS A 20 -2.946 1.904 -3.760 1.00 0.00 O ATOM 254 CB CYS A 20 -2.832 -1.453 -2.409 1.00 0.00 C ATOM 255 SG CYS A 20 -3.260 -2.023 -4.094 1.00 0.00 S ATOM 0 H CYS A 20 -2.982 -0.189 -0.255 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.494 0.172 -2.523 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.954 -2.001 -2.068 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.650 -1.710 -1.735 1.00 0.00 H new ATOM 259 N LYS A 21 -4.587 0.363 -3.542 1.00 0.00 N ATOM 260 CA LYS A 21 -5.491 1.033 -4.459 1.00 0.00 C ATOM 261 C LYS A 21 -6.874 1.145 -3.816 1.00 0.00 C ATOM 262 O LYS A 21 -7.504 0.133 -3.509 1.00 0.00 O ATOM 263 CB LYS A 21 -5.499 0.326 -5.817 1.00 0.00 C ATOM 264 CG LYS A 21 -4.101 0.311 -6.436 1.00 0.00 C ATOM 265 CD LYS A 21 -3.749 -1.081 -6.964 1.00 0.00 C ATOM 266 CE LYS A 21 -3.998 -1.176 -8.469 1.00 0.00 C ATOM 267 NZ LYS A 21 -3.641 -2.523 -8.970 1.00 0.00 N ATOM 0 H LYS A 21 -4.952 -0.499 -3.138 1.00 0.00 H new ATOM 0 HA LYS A 21 -5.148 2.049 -4.656 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.858 -0.696 -5.697 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -6.193 0.831 -6.489 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.052 1.035 -7.249 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.367 0.618 -5.691 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.703 -1.301 -6.750 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.345 -1.832 -6.445 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.046 -0.968 -8.684 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.410 -0.420 -8.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -3.816 -2.570 -9.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.635 -2.708 -8.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -4.221 -3.238 -8.486 1.00 0.00 H new ATOM 276 N ARG A 22 -7.307 2.383 -3.629 1.00 0.00 N ATOM 277 CA ARG A 22 -8.604 2.639 -3.026 1.00 0.00 C ATOM 278 C ARG A 22 -9.718 2.056 -3.898 1.00 0.00 C ATOM 279 O ARG A 22 -10.541 2.794 -4.437 1.00 0.00 O ATOM 280 CB ARG A 22 -8.841 4.141 -2.846 1.00 0.00 C ATOM 281 CG ARG A 22 -10.234 4.411 -2.274 1.00 0.00 C ATOM 282 CD ARG A 22 -10.622 3.345 -1.247 1.00 0.00 C ATOM 283 NE ARG A 22 -9.667 3.361 -0.116 1.00 0.00 N ATOM 284 CZ ARG A 22 -9.939 3.887 1.097 1.00 0.00 C ATOM 285 NH1 ARG A 22 -11.143 4.445 1.347 1.00 0.00 N ATOM 286 NH2 ARG A 22 -9.011 3.847 2.034 1.00 0.00 N ATOM 0 H ARG A 22 -6.783 3.220 -3.884 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.615 2.161 -2.047 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.084 4.555 -2.180 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -8.733 4.647 -3.805 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -10.254 5.396 -1.807 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -10.966 4.426 -3.082 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -11.633 3.530 -0.883 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -10.627 2.361 -1.716 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.746 2.949 -0.263 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -11.855 4.471 0.617 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.341 4.840 2.266 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -8.105 3.423 1.836 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -9.200 4.240 2.956 1.00 0.00 H new ATOM 296 N ALA A 23 -9.710 0.735 -4.007 1.00 0.00 N ATOM 297 CA ALA A 23 -10.710 0.044 -4.803 1.00 0.00 C ATOM 298 C ALA A 23 -12.088 0.641 -4.513 1.00 0.00 C ATOM 299 O ALA A 23 -12.789 1.068 -5.430 1.00 0.00 O ATOM 300 CB ALA A 23 -10.650 -1.456 -4.508 1.00 0.00 C ATOM 0 H ALA A 23 -9.027 0.125 -3.557 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.512 0.175 -5.867 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -11.400 -1.975 -5.105 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.660 -1.837 -4.759 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.847 -1.627 -3.450 1.00 0.00 H new ATOM 306 N ARG A 24 -12.436 0.651 -3.234 1.00 0.00 N ATOM 307 CA ARG A 24 -13.718 1.188 -2.812 1.00 0.00 C ATOM 308 C ARG A 24 -14.095 2.399 -3.669 1.00 0.00 C ATOM 309 O ARG A 24 -15.275 2.685 -3.861 1.00 0.00 O ATOM 310 CB ARG A 24 -13.684 1.604 -1.341 1.00 0.00 C ATOM 311 CG ARG A 24 -14.062 0.434 -0.431 1.00 0.00 C ATOM 312 CD ARG A 24 -13.831 0.786 1.040 1.00 0.00 C ATOM 313 NE ARG A 24 -12.421 1.180 1.251 1.00 0.00 N ATOM 314 CZ ARG A 24 -11.851 1.332 2.465 1.00 0.00 C ATOM 315 NH1 ARG A 24 -12.567 1.124 3.589 1.00 0.00 N ATOM 316 NH2 ARG A 24 -10.582 1.688 2.537 1.00 0.00 N ATOM 0 H ARG A 24 -11.852 0.296 -2.477 1.00 0.00 H new ATOM 0 HA ARG A 24 -14.463 0.403 -2.938 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.687 1.962 -1.084 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -14.372 2.433 -1.178 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.109 0.172 -0.586 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.471 -0.443 -0.696 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.493 1.600 1.336 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.076 -0.069 1.670 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.843 1.347 0.427 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.547 0.850 3.526 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.128 1.241 4.502 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -10.047 1.844 1.683 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.137 1.807 3.447 1.00 0.00 H new ATOM 326 N GLY A 25 -13.068 3.078 -4.161 1.00 0.00 N ATOM 327 CA GLY A 25 -13.276 4.251 -4.992 1.00 0.00 C ATOM 328 C GLY A 25 -12.224 4.332 -6.100 1.00 0.00 C ATOM 329 O GLY A 25 -12.549 4.630 -7.248 1.00 0.00 O ATOM 0 H GLY A 25 -12.090 2.838 -4.000 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -14.272 4.216 -5.433 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.231 5.150 -4.377 1.00 0.00 H new ATOM 333 N ASP A 26 -10.985 4.062 -5.715 1.00 0.00 N ATOM 334 CA ASP A 26 -9.883 4.101 -6.661 1.00 0.00 C ATOM 335 C ASP A 26 -8.655 3.437 -6.035 1.00 0.00 C ATOM 336 O ASP A 26 -8.683 2.251 -5.711 1.00 0.00 O ATOM 337 CB ASP A 26 -9.512 5.542 -7.017 1.00 0.00 C ATOM 338 CG ASP A 26 -10.600 6.327 -7.752 1.00 0.00 C ATOM 339 OD1 ASP A 26 -11.042 5.936 -8.844 1.00 0.00 O ATOM 340 OD2 ASP A 26 -10.999 7.397 -7.153 1.00 0.00 O ATOM 0 H ASP A 26 -10.720 3.816 -4.761 1.00 0.00 H new ATOM 0 HA ASP A 26 -10.196 3.576 -7.564 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -9.259 6.073 -6.100 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -8.615 5.528 -7.635 1.00 0.00 H new ATOM 345 N ASP A 27 -7.606 4.232 -5.882 1.00 0.00 N ATOM 346 CA ASP A 27 -6.371 3.736 -5.300 1.00 0.00 C ATOM 347 C ASP A 27 -5.571 4.911 -4.735 1.00 0.00 C ATOM 348 O ASP A 27 -5.598 6.009 -5.289 1.00 0.00 O ATOM 349 CB ASP A 27 -5.506 3.040 -6.353 1.00 0.00 C ATOM 350 CG ASP A 27 -4.575 3.964 -7.141 1.00 0.00 C ATOM 351 OD1 ASP A 27 -5.029 4.806 -7.929 1.00 0.00 O ATOM 352 OD2 ASP A 27 -3.317 3.791 -6.915 1.00 0.00 O ATOM 0 H ASP A 27 -7.586 5.216 -6.151 1.00 0.00 H new ATOM 0 HA ASP A 27 -6.630 3.023 -4.517 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -4.903 2.277 -5.860 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.161 2.524 -7.055 1.00 0.00 H new ATOM 357 N MET A 28 -4.877 4.641 -3.639 1.00 0.00 N ATOM 358 CA MET A 28 -4.072 5.663 -2.991 1.00 0.00 C ATOM 359 C MET A 28 -2.589 5.487 -3.328 1.00 0.00 C ATOM 360 O MET A 28 -2.097 6.059 -4.300 1.00 0.00 O ATOM 361 CB MET A 28 -4.263 5.581 -1.476 1.00 0.00 C ATOM 362 CG MET A 28 -5.660 6.059 -1.074 1.00 0.00 C ATOM 363 SD MET A 28 -5.864 7.778 -1.504 1.00 0.00 S ATOM 364 CE MET A 28 -7.643 7.856 -1.636 1.00 0.00 C ATOM 0 H MET A 28 -4.855 3.729 -3.183 1.00 0.00 H new ATOM 0 HA MET A 28 -4.396 6.638 -3.354 1.00 0.00 H new ATOM 0 HB2 MET A 28 -4.116 4.554 -1.142 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.509 6.189 -0.977 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.418 5.458 -1.576 1.00 0.00 H new ATOM 0 HG3 MET A 28 -5.805 5.924 -0.002 1.00 0.00 H new ATOM 0 HE1 MET A 28 -7.944 8.870 -1.901 1.00 0.00 H new ATOM 0 HE2 MET A 28 -7.981 7.164 -2.407 1.00 0.00 H new ATOM 0 HE3 MET A 28 -8.091 7.583 -0.681 1.00 0.00 H new ATOM 372 N ASP A 29 -1.919 4.692 -2.508 1.00 0.00 N ATOM 373 CA ASP A 29 -0.502 4.434 -2.706 1.00 0.00 C ATOM 374 C ASP A 29 -0.195 2.984 -2.327 1.00 0.00 C ATOM 375 O ASP A 29 -0.948 2.074 -2.674 1.00 0.00 O ATOM 376 CB ASP A 29 0.353 5.345 -1.824 1.00 0.00 C ATOM 377 CG ASP A 29 -0.072 6.814 -1.808 1.00 0.00 C ATOM 378 OD1 ASP A 29 -0.690 7.291 -0.843 1.00 0.00 O ATOM 379 OD2 ASP A 29 0.260 7.490 -2.856 1.00 0.00 O ATOM 0 H ASP A 29 -2.331 4.217 -1.704 1.00 0.00 H new ATOM 0 HA ASP A 29 -0.268 4.624 -3.753 1.00 0.00 H new ATOM 0 HB2 ASP A 29 0.328 4.964 -0.803 1.00 0.00 H new ATOM 0 HB3 ASP A 29 1.388 5.285 -2.162 1.00 0.00 H new ATOM 384 N ASP A 30 0.912 2.813 -1.620 1.00 0.00 N ATOM 385 CA ASP A 30 1.329 1.489 -1.190 1.00 0.00 C ATOM 386 C ASP A 30 2.083 1.602 0.137 1.00 0.00 C ATOM 387 O ASP A 30 3.147 2.217 0.200 1.00 0.00 O ATOM 388 CB ASP A 30 2.268 0.847 -2.214 1.00 0.00 C ATOM 389 CG ASP A 30 1.706 0.749 -3.634 1.00 0.00 C ATOM 390 OD1 ASP A 30 0.494 0.895 -3.853 1.00 0.00 O ATOM 391 OD2 ASP A 30 2.581 0.511 -4.550 1.00 0.00 O ATOM 0 H ASP A 30 1.533 3.570 -1.334 1.00 0.00 H new ATOM 0 HA ASP A 30 0.436 0.873 -1.083 1.00 0.00 H new ATOM 0 HB2 ASP A 30 3.194 1.420 -2.245 1.00 0.00 H new ATOM 0 HB3 ASP A 30 2.525 -0.155 -1.871 1.00 0.00 H new ATOM 396 N TYR A 31 1.502 1.000 1.164 1.00 0.00 N ATOM 397 CA TYR A 31 2.106 1.026 2.485 1.00 0.00 C ATOM 398 C TYR A 31 2.437 -0.390 2.965 1.00 0.00 C ATOM 399 O TYR A 31 1.898 -1.367 2.445 1.00 0.00 O ATOM 400 CB TYR A 31 1.055 1.633 3.417 1.00 0.00 C ATOM 401 CG TYR A 31 0.460 0.639 4.416 1.00 0.00 C ATOM 402 CD1 TYR A 31 -0.541 -0.224 4.018 1.00 0.00 C ATOM 403 CD2 TYR A 31 0.922 0.606 5.717 1.00 0.00 C ATOM 404 CE1 TYR A 31 -1.100 -1.160 4.958 1.00 0.00 C ATOM 405 CE2 TYR A 31 0.362 -0.329 6.656 1.00 0.00 C ATOM 406 CZ TYR A 31 -0.622 -1.166 6.231 1.00 0.00 C ATOM 407 OH TYR A 31 -1.151 -2.050 7.119 1.00 0.00 O ATOM 0 H TYR A 31 0.620 0.491 1.108 1.00 0.00 H new ATOM 0 HA TYR A 31 3.034 1.598 2.471 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.506 2.459 3.967 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.249 2.053 2.815 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.905 -0.197 3.001 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.704 1.282 6.030 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.882 -1.842 4.659 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.715 -0.365 7.676 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.713 -1.942 7.989 1.00 0.00 H new ATOM 416 N CYS A 32 3.321 -0.455 3.949 1.00 0.00 N ATOM 417 CA CYS A 32 3.730 -1.734 4.503 1.00 0.00 C ATOM 418 C CYS A 32 2.586 -2.272 5.367 1.00 0.00 C ATOM 419 O CYS A 32 2.337 -1.763 6.459 1.00 0.00 O ATOM 420 CB CYS A 32 5.035 -1.616 5.293 1.00 0.00 C ATOM 421 SG CYS A 32 4.861 -0.871 6.956 1.00 0.00 S ATOM 0 H CYS A 32 3.765 0.357 4.377 1.00 0.00 H new ATOM 0 HA CYS A 32 3.933 -2.436 3.694 1.00 0.00 H new ATOM 0 HB2 CYS A 32 5.470 -2.610 5.399 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.741 -1.019 4.715 1.00 0.00 H new ATOM 425 N ASN A 33 1.923 -3.292 4.845 1.00 0.00 N ATOM 426 CA ASN A 33 0.813 -3.904 5.554 1.00 0.00 C ATOM 427 C ASN A 33 1.338 -5.039 6.435 1.00 0.00 C ATOM 428 O ASN A 33 0.560 -5.822 6.976 1.00 0.00 O ATOM 429 CB ASN A 33 -0.205 -4.497 4.578 1.00 0.00 C ATOM 430 CG ASN A 33 0.072 -5.981 4.331 1.00 0.00 C ATOM 431 OD1 ASN A 33 0.404 -6.268 3.075 1.00 0.00 O flip ATOM 432 ND2 ASN A 33 -0.010 -6.811 5.221 1.00 0.00 N flip ATOM 0 H ASN A 33 2.133 -3.711 3.939 1.00 0.00 H new ATOM 0 HA ASN A 33 0.331 -3.132 6.154 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -1.212 -4.373 4.977 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -0.167 -3.954 3.633 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -0.270 -6.523 6.164 1.00 0.00 H new ATOM 0 HD22 ASN A 33 0.182 -7.793 5.022 1.00 0.00 H new ATOM 438 N GLY A 34 2.658 -5.091 6.554 1.00 0.00 N ATOM 439 CA GLY A 34 3.297 -6.117 7.360 1.00 0.00 C ATOM 440 C GLY A 34 3.543 -7.384 6.540 1.00 0.00 C ATOM 441 O GLY A 34 3.843 -8.439 7.096 1.00 0.00 O ATOM 0 H GLY A 34 3.301 -4.439 6.105 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.244 -5.742 7.749 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.670 -6.352 8.220 1.00 0.00 H new ATOM 445 N LYS A 35 3.408 -7.239 5.229 1.00 0.00 N ATOM 446 CA LYS A 35 3.613 -8.359 4.327 1.00 0.00 C ATOM 447 C LYS A 35 4.547 -7.931 3.193 1.00 0.00 C ATOM 448 O LYS A 35 5.547 -8.595 2.924 1.00 0.00 O ATOM 449 CB LYS A 35 2.269 -8.909 3.842 1.00 0.00 C ATOM 450 CG LYS A 35 2.172 -10.416 4.089 1.00 0.00 C ATOM 451 CD LYS A 35 2.359 -11.197 2.787 1.00 0.00 C ATOM 452 CE LYS A 35 2.357 -12.705 3.048 1.00 0.00 C ATOM 453 NZ LYS A 35 3.676 -13.290 2.717 1.00 0.00 N ATOM 0 H LYS A 35 3.159 -6.362 4.771 1.00 0.00 H new ATOM 0 HA LYS A 35 4.100 -9.183 4.848 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.456 -8.399 4.358 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.150 -8.703 2.778 1.00 0.00 H new ATOM 0 HG2 LYS A 35 2.930 -10.719 4.811 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.202 -10.655 4.525 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.561 -10.944 2.089 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.298 -10.907 2.316 1.00 0.00 H new ATOM 0 HE2 LYS A 35 2.119 -12.899 4.094 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.580 -13.182 2.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.657 -14.314 2.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.888 -13.121 1.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 4.410 -12.847 3.305 1.00 0.00 H new ATOM 462 N THR A 36 4.187 -6.825 2.559 1.00 0.00 N ATOM 463 CA THR A 36 4.981 -6.301 1.461 1.00 0.00 C ATOM 464 C THR A 36 4.777 -4.790 1.328 1.00 0.00 C ATOM 465 O THR A 36 4.066 -4.183 2.129 1.00 0.00 O ATOM 466 CB THR A 36 4.610 -7.077 0.196 1.00 0.00 C ATOM 467 OG1 THR A 36 5.435 -6.508 -0.817 1.00 0.00 O ATOM 468 CG2 THR A 36 3.185 -6.781 -0.275 1.00 0.00 C ATOM 0 H THR A 36 3.356 -6.277 2.785 1.00 0.00 H new ATOM 0 HA THR A 36 6.047 -6.439 1.644 1.00 0.00 H new ATOM 0 HB THR A 36 4.717 -8.146 0.382 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.334 -6.893 -0.761 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.972 -7.357 -1.176 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.478 -7.057 0.508 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.087 -5.717 -0.493 1.00 0.00 H new ATOM 476 N CYS A 37 5.413 -4.226 0.312 1.00 0.00 N ATOM 477 CA CYS A 37 5.310 -2.798 0.065 1.00 0.00 C ATOM 478 C CYS A 37 4.993 -2.588 -1.417 1.00 0.00 C ATOM 479 O CYS A 37 5.764 -1.954 -2.136 1.00 0.00 O ATOM 480 CB CYS A 37 6.581 -2.058 0.487 1.00 0.00 C ATOM 481 SG CYS A 37 8.084 -2.515 -0.452 1.00 0.00 S ATOM 0 H CYS A 37 6.002 -4.732 -0.350 1.00 0.00 H new ATOM 0 HA CYS A 37 4.506 -2.379 0.670 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.414 -0.986 0.378 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.760 -2.247 1.546 1.00 0.00 H new ATOM 485 N ASP A 38 3.859 -3.134 -1.830 1.00 0.00 N ATOM 486 CA ASP A 38 3.431 -3.015 -3.213 1.00 0.00 C ATOM 487 C ASP A 38 1.932 -2.710 -3.254 1.00 0.00 C ATOM 488 O ASP A 38 1.173 -3.399 -3.935 1.00 0.00 O ATOM 489 CB ASP A 38 3.670 -4.319 -3.977 1.00 0.00 C ATOM 490 CG ASP A 38 4.021 -4.146 -5.457 1.00 0.00 C ATOM 491 OD1 ASP A 38 4.435 -5.102 -6.131 1.00 0.00 O ATOM 492 OD2 ASP A 38 3.849 -2.955 -5.922 1.00 0.00 O ATOM 0 H ASP A 38 3.223 -3.660 -1.231 1.00 0.00 H new ATOM 0 HA ASP A 38 4.007 -2.214 -3.677 1.00 0.00 H new ATOM 0 HB2 ASP A 38 4.477 -4.866 -3.489 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.775 -4.936 -3.901 1.00 0.00 H new ATOM 497 N CYS A 39 1.550 -1.678 -2.517 1.00 0.00 N ATOM 498 CA CYS A 39 0.156 -1.273 -2.462 1.00 0.00 C ATOM 499 C CYS A 39 -0.539 -2.094 -1.373 1.00 0.00 C ATOM 500 O CYS A 39 -1.742 -2.337 -1.447 1.00 0.00 O ATOM 501 CB CYS A 39 -0.533 -1.427 -3.819 1.00 0.00 C ATOM 502 SG CYS A 39 -1.412 -3.014 -4.058 1.00 0.00 S ATOM 0 H CYS A 39 2.182 -1.110 -1.953 1.00 0.00 H new ATOM 0 HA CYS A 39 0.092 -0.213 -2.215 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.245 -0.611 -3.944 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.215 -1.320 -4.605 1.00 0.00 H new ATOM 506 N PRO A 40 0.271 -2.507 -0.361 1.00 0.00 N ATOM 507 CA PRO A 40 -0.254 -3.295 0.742 1.00 0.00 C ATOM 508 C PRO A 40 -1.066 -2.423 1.701 1.00 0.00 C ATOM 509 O PRO A 40 -0.706 -2.276 2.868 1.00 0.00 O ATOM 510 CB PRO A 40 0.968 -3.919 1.395 1.00 0.00 C ATOM 511 CG PRO A 40 2.156 -3.095 0.929 1.00 0.00 C ATOM 512 CD PRO A 40 1.700 -2.238 -0.241 1.00 0.00 C ATOM 0 HA PRO A 40 -0.951 -4.066 0.415 1.00 0.00 H new ATOM 0 HB2 PRO A 40 0.882 -3.901 2.481 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.078 -4.963 1.101 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.527 -2.468 1.740 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.977 -3.746 0.628 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.890 -1.181 -0.055 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.231 -2.501 -1.156 1.00 0.00 H new ATOM 517 N ARG A 41 -2.147 -1.867 1.174 1.00 0.00 N ATOM 518 CA ARG A 41 -3.012 -1.014 1.969 1.00 0.00 C ATOM 519 C ARG A 41 -4.211 -0.550 1.138 1.00 0.00 C ATOM 520 O ARG A 41 -4.464 0.648 1.020 1.00 0.00 O ATOM 521 CB ARG A 41 -2.255 0.212 2.486 1.00 0.00 C ATOM 522 CG ARG A 41 -3.101 0.996 3.490 1.00 0.00 C ATOM 523 CD ARG A 41 -2.239 1.982 4.282 1.00 0.00 C ATOM 524 NE ARG A 41 -2.147 1.553 5.695 1.00 0.00 N ATOM 525 CZ ARG A 41 -3.036 1.899 6.651 1.00 0.00 C ATOM 526 NH1 ARG A 41 -4.092 2.685 6.351 1.00 0.00 N ATOM 527 NH2 ARG A 41 -2.857 1.459 7.881 1.00 0.00 N ATOM 0 H ARG A 41 -2.443 -1.991 0.206 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.360 -1.599 2.821 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.324 -0.103 2.957 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -1.986 0.857 1.650 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -3.888 1.537 2.964 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -3.592 0.305 4.175 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.242 2.038 3.845 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -2.669 2.982 4.224 1.00 0.00 H new ATOM 0 HE ARG A 41 -1.363 0.959 5.964 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -4.222 3.022 5.397 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -4.759 2.942 7.078 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -2.056 0.866 8.099 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -3.519 1.711 8.614 1.00 0.00 H new ATOM 537 N ASN A 42 -4.917 -1.524 0.583 1.00 0.00 N ATOM 538 CA ASN A 42 -6.082 -1.232 -0.234 1.00 0.00 C ATOM 539 C ASN A 42 -7.244 -2.126 0.204 1.00 0.00 C ATOM 540 O ASN A 42 -7.814 -2.852 -0.610 1.00 0.00 O ATOM 541 CB ASN A 42 -5.802 -1.510 -1.712 1.00 0.00 C ATOM 542 CG ASN A 42 -5.029 -2.818 -1.887 1.00 0.00 C ATOM 543 OD1 ASN A 42 -4.234 -3.117 -0.863 1.00 0.00 O flip ATOM 544 ND2 ASN A 42 -5.146 -3.510 -2.886 1.00 0.00 N flip ATOM 0 H ASN A 42 -4.704 -2.517 0.683 1.00 0.00 H new ATOM 0 HA ASN A 42 -6.328 -0.178 -0.106 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -6.743 -1.563 -2.260 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -5.230 -0.686 -2.139 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -5.775 -3.221 -3.636 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -4.615 -4.377 -2.971 1.00 0.00 H new ATOM 550 N PRO A 43 -7.569 -2.042 1.522 1.00 0.00 N ATOM 551 CA PRO A 43 -8.652 -2.834 2.077 1.00 0.00 C ATOM 552 C PRO A 43 -10.013 -2.266 1.669 1.00 0.00 C ATOM 553 O PRO A 43 -10.896 -2.096 2.509 1.00 0.00 O ATOM 554 CB PRO A 43 -8.426 -2.812 3.580 1.00 0.00 C ATOM 555 CG PRO A 43 -7.504 -1.634 3.845 1.00 0.00 C ATOM 556 CD PRO A 43 -6.917 -1.192 2.514 1.00 0.00 C ATOM 0 HA PRO A 43 -8.658 -3.858 1.703 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -9.369 -2.698 4.115 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.976 -3.744 3.921 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.054 -0.816 4.310 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.711 -1.918 4.536 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.116 -0.137 2.324 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.835 -1.321 2.496 1.00 0.00 H new ATOM 561 N HIS A 44 -10.140 -1.986 0.380 1.00 0.00 N ATOM 562 CA HIS A 44 -11.377 -1.440 -0.149 1.00 0.00 C ATOM 563 C HIS A 44 -12.179 -2.551 -0.831 1.00 0.00 C ATOM 564 O HIS A 44 -12.224 -3.679 -0.341 1.00 0.00 O ATOM 565 CB HIS A 44 -11.097 -0.258 -1.077 1.00 0.00 C ATOM 566 CG HIS A 44 -9.744 0.380 -0.867 1.00 0.00 C ATOM 567 ND1 HIS A 44 -8.923 1.035 -1.737 1.00 0.00 N flip ATOM 568 CD2 HIS A 44 -9.098 0.380 0.356 1.00 0.00 C flip ATOM 569 CE1 HIS A 44 -7.835 1.417 -1.080 1.00 0.00 C flip ATOM 570 NE2 HIS A 44 -7.940 1.012 0.218 1.00 0.00 N flip ATOM 0 H HIS A 44 -9.406 -2.127 -0.313 1.00 0.00 H new ATOM 0 HA HIS A 44 -11.984 -1.050 0.668 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -11.172 -0.595 -2.111 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -11.870 0.497 -0.931 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -9.473 -0.060 1.268 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -7.003 1.960 -1.504 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -7.250 1.168 0.953 1.00 0.00 H new ATOM 577 N LYS A 45 -12.792 -2.194 -1.949 1.00 0.00 N ATOM 578 CA LYS A 45 -13.589 -3.147 -2.703 1.00 0.00 C ATOM 579 C LYS A 45 -13.152 -4.568 -2.344 1.00 0.00 C ATOM 580 O LYS A 45 -13.824 -5.252 -1.575 1.00 0.00 O ATOM 581 CB LYS A 45 -13.516 -2.840 -4.200 1.00 0.00 C ATOM 582 CG LYS A 45 -14.327 -1.590 -4.545 1.00 0.00 C ATOM 583 CD LYS A 45 -15.323 -1.874 -5.671 1.00 0.00 C ATOM 584 CE LYS A 45 -16.710 -1.329 -5.327 1.00 0.00 C ATOM 585 NZ LYS A 45 -17.407 -0.875 -6.552 1.00 0.00 N ATOM 0 H LYS A 45 -12.753 -1.258 -2.352 1.00 0.00 H new ATOM 0 HA LYS A 45 -14.642 -3.060 -2.434 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -12.477 -2.696 -4.495 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -13.893 -3.690 -4.768 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -14.862 -1.244 -3.661 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -13.654 -0.787 -4.845 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -14.970 -1.420 -6.597 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -15.384 -2.948 -5.845 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -17.298 -2.102 -4.832 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -16.618 -0.500 -4.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -18.347 -0.508 -6.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -16.852 -0.123 -7.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -17.512 -1.675 -7.208 1.00 0.00 H new ATOM 594 N GLY A 46 -12.028 -4.971 -2.920 1.00 0.00 N ATOM 595 CA GLY A 46 -11.493 -6.298 -2.670 1.00 0.00 C ATOM 596 C GLY A 46 -9.970 -6.312 -2.816 1.00 0.00 C ATOM 597 O GLY A 46 -9.378 -7.353 -3.094 1.00 0.00 O ATOM 0 H GLY A 46 -11.474 -4.401 -3.559 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -11.769 -6.622 -1.666 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -11.935 -7.010 -3.367 1.00 0.00 H new ATOM 601 N PRO A 47 -9.363 -5.111 -2.616 1.00 0.00 N ATOM 602 CA PRO A 47 -7.920 -4.975 -2.722 1.00 0.00 C ATOM 603 C PRO A 47 -7.221 -5.570 -1.498 1.00 0.00 C ATOM 604 O PRO A 47 -7.735 -6.499 -0.876 1.00 0.00 O ATOM 605 CB PRO A 47 -7.676 -3.483 -2.879 1.00 0.00 C ATOM 606 CG PRO A 47 -8.942 -2.800 -2.390 1.00 0.00 C ATOM 607 CD PRO A 47 -10.030 -3.856 -2.286 1.00 0.00 C ATOM 0 HA PRO A 47 -7.507 -5.524 -3.568 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -6.811 -3.165 -2.297 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -7.471 -3.228 -3.919 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -8.772 -2.330 -1.421 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -9.241 -2.011 -3.080 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -10.457 -3.887 -1.284 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -10.849 -3.650 -2.975 1.00 0.00 H new ATOM 612 N ALA A 48 -6.060 -5.013 -1.190 1.00 0.00 N ATOM 613 CA ALA A 48 -5.286 -5.477 -0.051 1.00 0.00 C ATOM 614 C ALA A 48 -4.001 -6.139 -0.550 1.00 0.00 C ATOM 615 O ALA A 48 -4.050 -7.100 -1.318 1.00 0.00 O ATOM 616 CB ALA A 48 -6.139 -6.424 0.795 1.00 0.00 C ATOM 0 H ALA A 48 -5.636 -4.244 -1.709 1.00 0.00 H new ATOM 0 HA ALA A 48 -5.000 -4.640 0.586 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -5.558 -6.772 1.649 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -7.025 -5.897 1.149 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.442 -7.279 0.190 1.00 0.00 H new ATOM 622 N THR A 49 -2.879 -5.600 -0.095 1.00 0.00 N ATOM 623 CA THR A 49 -1.582 -6.127 -0.486 1.00 0.00 C ATOM 624 C THR A 49 -0.672 -6.264 0.737 1.00 0.00 C ATOM 625 O THR A 49 0.157 -7.170 0.799 1.00 0.00 O ATOM 626 CB THR A 49 -1.009 -5.215 -1.572 1.00 0.00 C ATOM 627 OG1 THR A 49 -1.438 -5.814 -2.791 1.00 0.00 O ATOM 628 CG2 THR A 49 0.518 -5.277 -1.643 1.00 0.00 C ATOM 0 H THR A 49 -2.841 -4.803 0.541 1.00 0.00 H new ATOM 0 HA THR A 49 -1.671 -7.132 -0.900 1.00 0.00 H new ATOM 0 HB THR A 49 -1.322 -4.188 -1.385 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.586 -5.117 -3.464 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.873 -4.611 -2.430 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.940 -4.966 -0.687 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.831 -6.298 -1.863 1.00 0.00 H new