USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 479 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 NoAdj-H: A 23 HIS HE2 : A 23 HIS NE2 : A 66 ZNZN :(H bumps) USER MOD NoAdj-H: A 28 HIS HE2 : A 28 HIS NE2 : A 66 ZNZN :(H bumps) USER MOD NoAdj-H: A 60 HIS HE2 : A 60 HIS NE2 : A 67 ZNZN :(H bumps) USER MOD NoAdj-H: A 65 HIS HE2 : A 65 HIS NE2 : A 67 ZNZN :(H bumps) USER MOD Set 1.1: A 31 GLN : amide:sc= -0.897 K(o=-1.7,f=-5.8!) USER MOD Set 1.2: A 35 HIS : no HD1:sc= -0.851 K(o=-1.7,f=-2.3) USER MOD Single : A 4 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.00705) USER MOD Single : A 6 LYS NZ :NH3+ -153:sc= -1.45 (180deg=-3.3!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= -0.0363 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -0.405 X(o=-0.41,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 MET CE :methyl 160:sc= -0.023 (180deg=-0.214) USER MOD Single : A 43 ASN : amide:sc= -1.93! C(o=-1.9!,f=-2.9!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 49:sc= 0.385 USER MOD Single : A 59 ASN : amide:sc= -1.32 K(o=-1.3,f=-0.46) USER MOD Single : A 62 ASN : amide:sc= -3.67! C(o=-3.7!,f=-5.8!) USER MOD Single : A 64 GLN : amide:sc= -0.591 X(o=-0.59,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 -10.526 -12.087 -3.412 1.00 0.00 N ATOM 2 CA ASP A 2 -11.396 -11.191 -2.603 1.00 0.00 C ATOM 3 C ASP A 2 -10.583 -10.416 -1.572 1.00 0.00 C ATOM 4 O ASP A 2 -10.603 -10.738 -0.383 1.00 0.00 O ATOM 5 CB ASP A 2 -12.461 -12.040 -1.904 1.00 0.00 C ATOM 6 CG ASP A 2 -13.532 -11.195 -1.243 1.00 0.00 C ATOM 7 OD1 ASP A 2 -14.044 -10.265 -1.900 1.00 0.00 O ATOM 8 OD2 ASP A 2 -13.858 -11.463 -0.067 1.00 0.00 O ATOM 0 HA ASP A 2 -11.869 -10.464 -3.263 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -12.925 -12.706 -2.631 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -11.984 -12.670 -1.153 1.00 0.00 H new ATOM 15 N LEU A 3 -9.869 -9.391 -2.030 1.00 0.00 N ATOM 16 CA LEU A 3 -9.055 -8.579 -1.136 1.00 0.00 C ATOM 17 C LEU A 3 -9.871 -7.438 -0.541 1.00 0.00 C ATOM 18 O LEU A 3 -10.573 -6.716 -1.246 1.00 0.00 O ATOM 19 CB LEU A 3 -7.827 -8.036 -1.856 1.00 0.00 C ATOM 20 CG LEU A 3 -6.574 -7.930 -0.983 1.00 0.00 C ATOM 21 CD1 LEU A 3 -6.804 -6.958 0.164 1.00 0.00 C ATOM 22 CD2 LEU A 3 -6.185 -9.299 -0.445 1.00 0.00 C ATOM 0 H LEU A 3 -9.839 -9.106 -3.009 1.00 0.00 H new ATOM 0 HA LEU A 3 -8.717 -9.220 -0.322 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -7.607 -8.679 -2.708 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -8.062 -7.049 -2.254 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.757 -7.552 -1.598 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.903 -6.895 0.774 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.040 -5.972 -0.236 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.634 -7.309 0.778 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.292 -9.207 0.174 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -7.002 -9.700 0.155 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.981 -9.973 -1.277 1.00 0.00 H new ATOM 34 N LYS A 4 -9.772 -7.305 0.771 1.00 0.00 N ATOM 35 CA LYS A 4 -10.495 -6.276 1.519 1.00 0.00 C ATOM 36 C LYS A 4 -9.554 -5.208 2.069 1.00 0.00 C ATOM 37 O LYS A 4 -8.744 -5.487 2.954 1.00 0.00 O ATOM 38 CB LYS A 4 -11.294 -6.906 2.666 1.00 0.00 C ATOM 39 CG LYS A 4 -10.612 -8.103 3.311 1.00 0.00 C ATOM 40 CD LYS A 4 -11.532 -8.803 4.299 1.00 0.00 C ATOM 41 CE LYS A 4 -11.963 -7.869 5.419 1.00 0.00 C ATOM 42 NZ LYS A 4 -13.346 -7.356 5.215 1.00 0.00 N ATOM 0 H LYS A 4 -9.189 -7.906 1.353 1.00 0.00 H new ATOM 0 HA LYS A 4 -11.182 -5.794 0.823 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.474 -6.149 3.429 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -12.269 -7.216 2.289 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -10.303 -8.807 2.538 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.708 -7.775 3.824 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -12.413 -9.176 3.776 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -11.022 -9.669 4.722 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -11.908 -8.396 6.372 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -11.270 -7.030 5.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -13.483 -6.493 5.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -13.491 -7.138 4.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -14.032 -8.078 5.515 1.00 0.00 H new ATOM 56 N CYS A 5 -9.663 -3.982 1.561 1.00 0.00 N ATOM 57 CA CYS A 5 -8.814 -2.895 2.039 1.00 0.00 C ATOM 58 C CYS A 5 -9.028 -2.700 3.537 1.00 0.00 C ATOM 59 O CYS A 5 -10.159 -2.526 3.992 1.00 0.00 O ATOM 60 CB CYS A 5 -9.130 -1.596 1.288 1.00 0.00 C ATOM 61 SG CYS A 5 -7.723 -0.469 1.121 1.00 0.00 S ATOM 0 H CYS A 5 -10.322 -3.719 0.828 1.00 0.00 H new ATOM 0 HA CYS A 5 -7.771 -3.154 1.854 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -9.500 -1.846 0.294 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -9.936 -1.077 1.807 1.00 0.00 H new ATOM 66 N LYS A 6 -7.943 -2.750 4.303 1.00 0.00 N ATOM 67 CA LYS A 6 -8.030 -2.599 5.752 1.00 0.00 C ATOM 68 C LYS A 6 -7.786 -1.158 6.184 1.00 0.00 C ATOM 69 O LYS A 6 -7.407 -0.902 7.328 1.00 0.00 O ATOM 70 CB LYS A 6 -7.031 -3.528 6.444 1.00 0.00 C ATOM 71 CG LYS A 6 -7.049 -4.951 5.907 1.00 0.00 C ATOM 72 CD LYS A 6 -7.722 -5.909 6.878 1.00 0.00 C ATOM 73 CE LYS A 6 -9.133 -6.258 6.432 1.00 0.00 C ATOM 74 NZ LYS A 6 -10.006 -5.054 6.355 1.00 0.00 N ATOM 0 H LYS A 6 -6.998 -2.893 3.947 1.00 0.00 H new ATOM 0 HA LYS A 6 -9.042 -2.871 6.050 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.027 -3.118 6.330 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.247 -3.549 7.512 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.573 -4.973 4.952 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.028 -5.282 5.718 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.130 -6.820 6.960 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.754 -5.459 7.870 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.096 -6.742 5.456 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.566 -6.976 7.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -10.997 -5.333 6.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.724 -4.373 7.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.908 -4.613 5.418 1.00 0.00 H new ATOM 88 N TRP A 7 -8.015 -0.217 5.276 1.00 0.00 N ATOM 89 CA TRP A 7 -7.828 1.192 5.588 1.00 0.00 C ATOM 90 C TRP A 7 -9.064 1.744 6.292 1.00 0.00 C ATOM 91 O TRP A 7 -10.191 1.523 5.849 1.00 0.00 O ATOM 92 CB TRP A 7 -7.540 1.991 4.317 1.00 0.00 C ATOM 93 CG TRP A 7 -6.094 1.981 3.926 1.00 0.00 C ATOM 94 CD1 TRP A 7 -5.313 0.884 3.701 1.00 0.00 C ATOM 95 CD2 TRP A 7 -5.256 3.122 3.715 1.00 0.00 C ATOM 96 NE1 TRP A 7 -4.039 1.274 3.365 1.00 0.00 N ATOM 97 CE2 TRP A 7 -3.979 2.644 3.367 1.00 0.00 C ATOM 98 CE3 TRP A 7 -5.461 4.502 3.787 1.00 0.00 C ATOM 99 CZ2 TRP A 7 -2.914 3.498 3.092 1.00 0.00 C ATOM 100 CZ3 TRP A 7 -4.404 5.349 3.514 1.00 0.00 C ATOM 101 CH2 TRP A 7 -3.145 4.844 3.170 1.00 0.00 C ATOM 0 H TRP A 7 -8.329 -0.404 4.324 1.00 0.00 H new ATOM 0 HA TRP A 7 -6.971 1.288 6.255 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -8.133 1.584 3.498 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -7.863 3.022 4.463 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.647 -0.140 3.776 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.264 0.647 3.149 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -6.429 4.900 4.052 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.941 3.112 2.827 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -4.552 6.418 3.567 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -2.339 5.532 2.962 1.00 0.00 H new ATOM 112 N LYS A 8 -8.848 2.449 7.395 1.00 0.00 N ATOM 113 CA LYS A 8 -9.947 3.017 8.168 1.00 0.00 C ATOM 114 C LYS A 8 -10.696 4.088 7.380 1.00 0.00 C ATOM 115 O LYS A 8 -11.926 4.133 7.394 1.00 0.00 O ATOM 116 CB LYS A 8 -9.419 3.609 9.477 1.00 0.00 C ATOM 117 CG LYS A 8 -10.219 3.190 10.700 1.00 0.00 C ATOM 118 CD LYS A 8 -10.581 4.385 11.570 1.00 0.00 C ATOM 119 CE LYS A 8 -10.225 4.144 13.029 1.00 0.00 C ATOM 120 NZ LYS A 8 -8.989 4.873 13.425 1.00 0.00 N ATOM 0 H LYS A 8 -7.921 2.642 7.775 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.647 2.211 8.388 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -8.381 3.305 9.611 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -9.426 4.696 9.403 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.129 2.681 10.383 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -9.641 2.475 11.286 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -10.058 5.270 11.209 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -11.648 4.588 11.484 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -11.053 4.462 13.662 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -10.087 3.076 13.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -8.780 4.683 14.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -8.193 4.551 12.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -9.129 5.894 13.288 1.00 0.00 H new ATOM 134 N GLU A 9 -9.951 4.957 6.707 1.00 0.00 N ATOM 135 CA GLU A 9 -10.552 6.037 5.931 1.00 0.00 C ATOM 136 C GLU A 9 -10.895 5.602 4.506 1.00 0.00 C ATOM 137 O GLU A 9 -11.191 6.442 3.656 1.00 0.00 O ATOM 138 CB GLU A 9 -9.609 7.241 5.889 1.00 0.00 C ATOM 139 CG GLU A 9 -8.273 6.945 5.224 1.00 0.00 C ATOM 140 CD GLU A 9 -8.074 7.727 3.940 1.00 0.00 C ATOM 141 OE1 GLU A 9 -7.147 8.563 3.891 1.00 0.00 O ATOM 142 OE2 GLU A 9 -8.845 7.504 2.983 1.00 0.00 O ATOM 0 H GLU A 9 -8.932 4.936 6.682 1.00 0.00 H new ATOM 0 HA GLU A 9 -11.483 6.312 6.426 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -10.098 8.056 5.356 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.430 7.587 6.907 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -7.466 7.181 5.918 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -8.207 5.878 5.009 1.00 0.00 H new ATOM 149 N CYS A 10 -10.856 4.298 4.239 1.00 0.00 N ATOM 150 CA CYS A 10 -11.168 3.798 2.903 1.00 0.00 C ATOM 151 C CYS A 10 -12.505 3.055 2.877 1.00 0.00 C ATOM 152 O CYS A 10 -12.697 2.085 3.609 1.00 0.00 O ATOM 153 CB CYS A 10 -10.059 2.867 2.418 1.00 0.00 C ATOM 154 SG CYS A 10 -10.288 2.271 0.727 1.00 0.00 S ATOM 0 H CYS A 10 -10.615 3.578 4.920 1.00 0.00 H new ATOM 0 HA CYS A 10 -11.243 4.659 2.239 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -9.105 3.391 2.482 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -9.998 2.010 3.089 1.00 0.00 H new ATOM 159 N PRO A 11 -13.451 3.502 2.028 1.00 0.00 N ATOM 160 CA PRO A 11 -14.764 2.893 1.899 1.00 0.00 C ATOM 161 C PRO A 11 -14.874 1.990 0.672 1.00 0.00 C ATOM 162 O PRO A 11 -15.963 1.797 0.133 1.00 0.00 O ATOM 163 CB PRO A 11 -15.638 4.127 1.717 1.00 0.00 C ATOM 164 CG PRO A 11 -14.786 5.078 0.927 1.00 0.00 C ATOM 165 CD PRO A 11 -13.342 4.659 1.128 1.00 0.00 C ATOM 0 HA PRO A 11 -15.024 2.250 2.740 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -16.560 3.886 1.187 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -15.925 4.555 2.677 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -15.052 5.046 -0.129 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -14.940 6.103 1.264 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -12.865 4.392 0.185 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -12.748 5.459 1.570 1.00 0.00 H new ATOM 173 N GLU A 12 -13.743 1.452 0.220 1.00 0.00 N ATOM 174 CA GLU A 12 -13.732 0.590 -0.959 1.00 0.00 C ATOM 175 C GLU A 12 -13.062 -0.751 -0.673 1.00 0.00 C ATOM 176 O GLU A 12 -12.083 -0.826 0.068 1.00 0.00 O ATOM 177 CB GLU A 12 -13.019 1.293 -2.117 1.00 0.00 C ATOM 178 CG GLU A 12 -13.967 1.846 -3.168 1.00 0.00 C ATOM 179 CD GLU A 12 -13.601 3.252 -3.601 1.00 0.00 C ATOM 180 OE1 GLU A 12 -13.729 3.554 -4.807 1.00 0.00 O ATOM 181 OE2 GLU A 12 -13.187 4.051 -2.735 1.00 0.00 O ATOM 0 H GLU A 12 -12.829 1.596 0.649 1.00 0.00 H new ATOM 0 HA GLU A 12 -14.768 0.393 -1.234 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -12.415 2.108 -1.719 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -12.334 0.590 -2.591 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -13.962 1.189 -4.038 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -14.983 1.844 -2.773 1.00 0.00 H new ATOM 188 N SER A 13 -13.601 -1.806 -1.278 1.00 0.00 N ATOM 189 CA SER A 13 -13.066 -3.152 -1.109 1.00 0.00 C ATOM 190 C SER A 13 -12.589 -3.713 -2.447 1.00 0.00 C ATOM 191 O SER A 13 -12.944 -3.198 -3.507 1.00 0.00 O ATOM 192 CB SER A 13 -14.127 -4.073 -0.504 1.00 0.00 C ATOM 193 OG SER A 13 -13.529 -5.110 0.256 1.00 0.00 O ATOM 0 H SER A 13 -14.413 -1.753 -1.893 1.00 0.00 H new ATOM 0 HA SER A 13 -12.215 -3.099 -0.430 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.797 -3.493 0.130 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.735 -4.505 -1.299 1.00 0.00 H new ATOM 0 HG SER A 13 -14.228 -5.684 0.633 1.00 0.00 H new ATOM 199 N ALA A 14 -11.780 -4.767 -2.392 1.00 0.00 N ATOM 200 CA ALA A 14 -11.254 -5.390 -3.603 1.00 0.00 C ATOM 201 C ALA A 14 -11.861 -6.774 -3.822 1.00 0.00 C ATOM 202 O ALA A 14 -12.317 -7.420 -2.878 1.00 0.00 O ATOM 203 CB ALA A 14 -9.736 -5.478 -3.531 1.00 0.00 C ATOM 0 H ALA A 14 -11.475 -5.207 -1.524 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.532 -4.767 -4.453 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.355 -5.944 -4.440 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -9.318 -4.476 -3.434 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.447 -6.077 -2.667 1.00 0.00 H new ATOM 209 N SER A 15 -11.866 -7.219 -5.075 1.00 0.00 N ATOM 210 CA SER A 15 -12.421 -8.524 -5.424 1.00 0.00 C ATOM 211 C SER A 15 -11.332 -9.594 -5.497 1.00 0.00 C ATOM 212 O SER A 15 -11.619 -10.788 -5.416 1.00 0.00 O ATOM 213 CB SER A 15 -13.163 -8.441 -6.760 1.00 0.00 C ATOM 214 OG SER A 15 -14.560 -8.308 -6.561 1.00 0.00 O ATOM 0 H SER A 15 -11.492 -6.695 -5.866 1.00 0.00 H new ATOM 0 HA SER A 15 -13.121 -8.809 -4.639 1.00 0.00 H new ATOM 0 HB2 SER A 15 -12.792 -7.592 -7.333 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.960 -9.336 -7.348 1.00 0.00 H new ATOM 0 HG SER A 15 -15.011 -8.255 -7.430 1.00 0.00 H new ATOM 220 N SER A 16 -10.083 -9.163 -5.652 1.00 0.00 N ATOM 221 CA SER A 16 -8.960 -10.091 -5.736 1.00 0.00 C ATOM 222 C SER A 16 -7.745 -9.542 -4.994 1.00 0.00 C ATOM 223 O SER A 16 -7.604 -8.330 -4.833 1.00 0.00 O ATOM 224 CB SER A 16 -8.602 -10.360 -7.199 1.00 0.00 C ATOM 225 OG SER A 16 -9.215 -11.550 -7.664 1.00 0.00 O ATOM 0 H SER A 16 -9.824 -8.179 -5.722 1.00 0.00 H new ATOM 0 HA SER A 16 -9.258 -11.028 -5.265 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.920 -9.519 -7.815 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.520 -10.440 -7.303 1.00 0.00 H new ATOM 0 HG SER A 16 -8.972 -11.698 -8.602 1.00 0.00 H new ATOM 231 N LEU A 17 -6.862 -10.438 -4.552 1.00 0.00 N ATOM 232 CA LEU A 17 -5.654 -10.035 -3.833 1.00 0.00 C ATOM 233 C LEU A 17 -4.917 -8.949 -4.608 1.00 0.00 C ATOM 234 O LEU A 17 -4.336 -8.033 -4.025 1.00 0.00 O ATOM 235 CB LEU A 17 -4.737 -11.245 -3.620 1.00 0.00 C ATOM 236 CG LEU A 17 -3.350 -10.926 -3.052 1.00 0.00 C ATOM 237 CD1 LEU A 17 -3.403 -10.814 -1.536 1.00 0.00 C ATOM 238 CD2 LEU A 17 -2.347 -11.989 -3.476 1.00 0.00 C ATOM 0 H LEU A 17 -6.961 -11.445 -4.679 1.00 0.00 H new ATOM 0 HA LEU A 17 -5.943 -9.637 -2.860 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.235 -11.943 -2.947 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.611 -11.757 -4.574 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.026 -9.965 -3.453 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.408 -10.587 -1.153 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.091 -10.017 -1.254 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.748 -11.758 -1.113 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.367 -11.749 -3.065 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.668 -12.962 -3.103 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.287 -12.019 -4.564 1.00 0.00 H new ATOM 250 N PHE A 18 -4.962 -9.061 -5.926 1.00 0.00 N ATOM 251 CA PHE A 18 -4.320 -8.099 -6.808 1.00 0.00 C ATOM 252 C PHE A 18 -5.053 -6.761 -6.782 1.00 0.00 C ATOM 253 O PHE A 18 -4.440 -5.704 -6.940 1.00 0.00 O ATOM 254 CB PHE A 18 -4.273 -8.640 -8.238 1.00 0.00 C ATOM 255 CG PHE A 18 -3.353 -9.816 -8.404 1.00 0.00 C ATOM 256 CD1 PHE A 18 -1.982 -9.633 -8.495 1.00 0.00 C ATOM 257 CD2 PHE A 18 -3.858 -11.105 -8.467 1.00 0.00 C ATOM 258 CE1 PHE A 18 -1.133 -10.713 -8.646 1.00 0.00 C ATOM 259 CE2 PHE A 18 -3.014 -12.189 -8.618 1.00 0.00 C ATOM 260 CZ PHE A 18 -1.650 -11.992 -8.708 1.00 0.00 C ATOM 0 H PHE A 18 -5.442 -9.818 -6.413 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.302 -7.941 -6.452 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.279 -8.930 -8.541 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.955 -7.842 -8.909 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.572 -8.635 -8.447 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.924 -11.264 -8.397 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.067 -10.557 -8.715 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.420 -13.188 -8.666 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.988 -12.837 -8.827 1.00 0.00 H new ATOM 270 N ASP A 19 -6.373 -6.815 -6.620 1.00 0.00 N ATOM 271 CA ASP A 19 -7.191 -5.607 -6.620 1.00 0.00 C ATOM 272 C ASP A 19 -6.772 -4.620 -5.531 1.00 0.00 C ATOM 273 O ASP A 19 -6.663 -3.424 -5.803 1.00 0.00 O ATOM 274 CB ASP A 19 -8.666 -5.972 -6.446 1.00 0.00 C ATOM 275 CG ASP A 19 -9.209 -6.758 -7.623 1.00 0.00 C ATOM 276 OD1 ASP A 19 -10.437 -6.714 -7.851 1.00 0.00 O ATOM 277 OD2 ASP A 19 -8.407 -7.416 -8.318 1.00 0.00 O ATOM 0 H ASP A 19 -6.897 -7.680 -6.487 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.040 -5.117 -7.582 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -8.788 -6.557 -5.534 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -9.251 -5.061 -6.320 1.00 0.00 H new ATOM 282 N LEU A 20 -6.530 -5.092 -4.307 1.00 0.00 N ATOM 283 CA LEU A 20 -6.122 -4.183 -3.242 1.00 0.00 C ATOM 284 C LEU A 20 -4.712 -3.658 -3.481 1.00 0.00 C ATOM 285 O LEU A 20 -4.443 -2.478 -3.273 1.00 0.00 O ATOM 286 CB LEU A 20 -6.207 -4.857 -1.875 1.00 0.00 C ATOM 287 CG LEU A 20 -6.684 -3.942 -0.745 1.00 0.00 C ATOM 288 CD1 LEU A 20 -5.655 -2.855 -0.464 1.00 0.00 C ATOM 289 CD2 LEU A 20 -8.035 -3.329 -1.093 1.00 0.00 C ATOM 0 H LEU A 20 -6.607 -6.072 -4.035 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.813 -3.340 -3.252 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.883 -5.709 -1.945 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.224 -5.251 -1.616 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.800 -4.540 0.159 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.013 -2.215 0.342 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.711 -3.315 -0.171 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.504 -2.256 -1.362 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -8.361 -2.681 -0.279 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.944 -2.745 -2.009 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -8.768 -4.123 -1.240 1.00 0.00 H new ATOM 301 N GLN A 21 -3.813 -4.530 -3.924 1.00 0.00 N ATOM 302 CA GLN A 21 -2.436 -4.124 -4.188 1.00 0.00 C ATOM 303 C GLN A 21 -2.398 -2.994 -5.210 1.00 0.00 C ATOM 304 O GLN A 21 -1.664 -2.020 -5.048 1.00 0.00 O ATOM 305 CB GLN A 21 -1.612 -5.308 -4.695 1.00 0.00 C ATOM 306 CG GLN A 21 -0.188 -5.331 -4.163 1.00 0.00 C ATOM 307 CD GLN A 21 0.732 -6.204 -4.994 1.00 0.00 C ATOM 308 OE1 GLN A 21 1.337 -5.743 -5.962 1.00 0.00 O ATOM 309 NE2 GLN A 21 0.840 -7.473 -4.620 1.00 0.00 N ATOM 0 H GLN A 21 -4.009 -5.514 -4.107 1.00 0.00 H new ATOM 0 HA GLN A 21 -2.004 -3.770 -3.252 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.111 -6.235 -4.413 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -1.584 -5.280 -5.784 1.00 0.00 H new ATOM 0 HG2 GLN A 21 0.204 -4.314 -4.141 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -0.194 -5.692 -3.135 1.00 0.00 H new ATOM 0 HE21 GLN A 21 0.320 -7.812 -3.811 1.00 0.00 H new ATOM 0 HE22 GLN A 21 1.443 -8.109 -5.142 1.00 0.00 H new ATOM 318 N ARG A 22 -3.195 -3.133 -6.263 1.00 0.00 N ATOM 319 CA ARG A 22 -3.258 -2.128 -7.317 1.00 0.00 C ATOM 320 C ARG A 22 -3.981 -0.871 -6.835 1.00 0.00 C ATOM 321 O ARG A 22 -3.557 0.248 -7.114 1.00 0.00 O ATOM 322 CB ARG A 22 -3.966 -2.699 -8.548 1.00 0.00 C ATOM 323 CG ARG A 22 -3.222 -2.445 -9.849 1.00 0.00 C ATOM 324 CD ARG A 22 -4.075 -2.791 -11.061 1.00 0.00 C ATOM 325 NE ARG A 22 -3.487 -3.868 -11.855 1.00 0.00 N ATOM 326 CZ ARG A 22 -3.625 -5.161 -11.571 1.00 0.00 C ATOM 327 NH1 ARG A 22 -4.326 -5.546 -10.512 1.00 0.00 N ATOM 328 NH2 ARG A 22 -3.059 -6.073 -12.349 1.00 0.00 N ATOM 0 H ARG A 22 -3.808 -3.935 -6.410 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.238 -1.854 -7.585 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -4.096 -3.773 -8.417 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.963 -2.264 -8.618 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.925 -1.398 -9.900 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.307 -3.037 -9.867 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.071 -3.086 -10.731 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -4.195 -1.905 -11.684 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.938 -3.613 -12.676 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -4.764 -4.849 -9.909 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.427 -6.539 -10.301 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.518 -5.784 -13.164 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.164 -7.064 -12.132 1.00 0.00 H new ATOM 342 N HIS A 23 -5.082 -1.069 -6.121 1.00 0.00 N ATOM 343 CA HIS A 23 -5.878 0.041 -5.608 1.00 0.00 C ATOM 344 C HIS A 23 -5.148 0.796 -4.496 1.00 0.00 C ATOM 345 O HIS A 23 -5.207 2.022 -4.429 1.00 0.00 O ATOM 346 CB HIS A 23 -7.234 -0.485 -5.108 1.00 0.00 C ATOM 347 CG HIS A 23 -7.811 0.255 -3.937 1.00 0.00 C ATOM 348 ND1 HIS A 23 -8.895 1.101 -4.040 1.00 0.00 N ATOM 349 CD2 HIS A 23 -7.460 0.255 -2.630 1.00 0.00 C ATOM 350 CE1 HIS A 23 -9.185 1.590 -2.847 1.00 0.00 C ATOM 351 NE2 HIS A 23 -8.329 1.090 -1.975 1.00 0.00 N ATOM 0 H HIS A 23 -5.446 -1.992 -5.883 1.00 0.00 H new ATOM 0 HA HIS A 23 -6.042 0.748 -6.421 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.948 -0.445 -5.931 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -7.121 -1.534 -4.835 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -9.395 1.316 -4.903 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -6.647 -0.299 -2.185 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -9.985 2.280 -2.624 1.00 0.00 H new ATOM 359 N LEU A 24 -4.482 0.060 -3.616 1.00 0.00 N ATOM 360 CA LEU A 24 -3.772 0.669 -2.498 1.00 0.00 C ATOM 361 C LEU A 24 -2.540 1.444 -2.946 1.00 0.00 C ATOM 362 O LEU A 24 -2.327 2.582 -2.531 1.00 0.00 O ATOM 363 CB LEU A 24 -3.372 -0.397 -1.476 1.00 0.00 C ATOM 364 CG LEU A 24 -3.471 0.037 -0.013 1.00 0.00 C ATOM 365 CD1 LEU A 24 -3.523 -1.176 0.903 1.00 0.00 C ATOM 366 CD2 LEU A 24 -2.304 0.942 0.356 1.00 0.00 C ATOM 0 H LEU A 24 -4.418 -0.957 -3.654 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.457 1.380 -2.036 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.003 -1.273 -1.622 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.346 -0.706 -1.679 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.395 0.601 0.117 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.593 -0.846 1.940 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.394 -1.782 0.655 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.619 -1.770 0.772 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.391 1.241 1.401 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.367 0.405 0.209 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.317 1.829 -0.277 1.00 0.00 H new ATOM 378 N LEU A 25 -1.716 0.816 -3.767 1.00 0.00 N ATOM 379 CA LEU A 25 -0.491 1.447 -4.230 1.00 0.00 C ATOM 380 C LEU A 25 -0.763 2.692 -5.081 1.00 0.00 C ATOM 381 O LEU A 25 -0.103 3.716 -4.911 1.00 0.00 O ATOM 382 CB LEU A 25 0.364 0.417 -4.985 1.00 0.00 C ATOM 383 CG LEU A 25 0.431 0.558 -6.509 1.00 0.00 C ATOM 384 CD1 LEU A 25 1.589 -0.256 -7.058 1.00 0.00 C ATOM 385 CD2 LEU A 25 -0.874 0.111 -7.149 1.00 0.00 C ATOM 0 H LEU A 25 -1.871 -0.126 -4.126 1.00 0.00 H new ATOM 0 HA LEU A 25 0.064 1.796 -3.359 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.380 0.468 -4.594 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.018 -0.577 -4.752 1.00 0.00 H new ATOM 0 HG LEU A 25 0.590 1.609 -6.751 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.627 -0.149 -8.142 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.523 0.102 -6.625 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.449 -1.306 -6.802 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.804 0.220 -8.231 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.062 -0.933 -6.900 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.692 0.726 -6.775 1.00 0.00 H new ATOM 397 N LYS A 26 -1.724 2.611 -5.995 1.00 0.00 N ATOM 398 CA LYS A 26 -2.042 3.752 -6.850 1.00 0.00 C ATOM 399 C LYS A 26 -2.899 4.795 -6.131 1.00 0.00 C ATOM 400 O LYS A 26 -2.697 5.998 -6.295 1.00 0.00 O ATOM 401 CB LYS A 26 -2.748 3.284 -8.130 1.00 0.00 C ATOM 402 CG LYS A 26 -4.250 3.074 -7.979 1.00 0.00 C ATOM 403 CD LYS A 26 -4.905 2.765 -9.316 1.00 0.00 C ATOM 404 CE LYS A 26 -4.847 1.281 -9.637 1.00 0.00 C ATOM 405 NZ LYS A 26 -5.879 0.888 -10.637 1.00 0.00 N ATOM 0 H LYS A 26 -2.290 1.780 -6.163 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.097 4.228 -7.111 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.573 4.018 -8.916 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.294 2.350 -8.460 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.436 2.256 -7.283 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.702 3.967 -7.549 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.944 3.094 -9.297 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.407 3.328 -10.105 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.857 1.031 -10.019 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.990 0.706 -8.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.806 -0.132 -10.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.825 1.103 -10.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.727 1.418 -11.519 1.00 0.00 H new ATOM 419 N ASP A 27 -3.882 4.325 -5.367 1.00 0.00 N ATOM 420 CA ASP A 27 -4.800 5.222 -4.662 1.00 0.00 C ATOM 421 C ASP A 27 -4.261 5.721 -3.321 1.00 0.00 C ATOM 422 O ASP A 27 -4.375 6.907 -3.008 1.00 0.00 O ATOM 423 CB ASP A 27 -6.145 4.528 -4.443 1.00 0.00 C ATOM 424 CG ASP A 27 -7.305 5.504 -4.439 1.00 0.00 C ATOM 425 OD1 ASP A 27 -7.678 5.988 -5.528 1.00 0.00 O ATOM 426 OD2 ASP A 27 -7.841 5.784 -3.346 1.00 0.00 O ATOM 0 H ASP A 27 -4.065 3.332 -5.219 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.918 6.098 -5.300 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.300 3.787 -5.227 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.123 3.990 -3.495 1.00 0.00 H new ATOM 431 N HIS A 28 -3.711 4.820 -2.514 1.00 0.00 N ATOM 432 CA HIS A 28 -3.206 5.200 -1.195 1.00 0.00 C ATOM 433 C HIS A 28 -1.730 5.594 -1.218 1.00 0.00 C ATOM 434 O HIS A 28 -1.142 5.849 -0.167 1.00 0.00 O ATOM 435 CB HIS A 28 -3.415 4.065 -0.190 1.00 0.00 C ATOM 436 CG HIS A 28 -4.853 3.738 0.085 1.00 0.00 C ATOM 437 ND1 HIS A 28 -5.673 4.528 0.864 1.00 0.00 N ATOM 438 CD2 HIS A 28 -5.604 2.674 -0.284 1.00 0.00 C ATOM 439 CE1 HIS A 28 -6.863 3.957 0.965 1.00 0.00 C ATOM 440 NE2 HIS A 28 -6.841 2.831 0.276 1.00 0.00 N ATOM 0 H HIS A 28 -3.603 3.832 -2.744 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.777 6.077 -0.888 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.916 3.170 -0.562 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.930 4.333 0.749 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -5.405 5.413 1.294 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -5.284 1.852 -0.907 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -7.707 4.345 1.516 1.00 0.00 H new ATOM 448 N VAL A 29 -1.127 5.652 -2.402 1.00 0.00 N ATOM 449 CA VAL A 29 0.278 6.026 -2.503 1.00 0.00 C ATOM 450 C VAL A 29 0.580 6.718 -3.821 1.00 0.00 C ATOM 451 O VAL A 29 0.713 6.079 -4.865 1.00 0.00 O ATOM 452 CB VAL A 29 1.208 4.811 -2.332 1.00 0.00 C ATOM 453 CG1 VAL A 29 2.662 5.196 -2.574 1.00 0.00 C ATOM 454 CG2 VAL A 29 1.033 4.227 -0.945 1.00 0.00 C ATOM 0 H VAL A 29 -1.582 5.448 -3.292 1.00 0.00 H new ATOM 0 HA VAL A 29 0.469 6.725 -1.689 1.00 0.00 H new ATOM 0 HB VAL A 29 0.939 4.058 -3.073 1.00 0.00 H new ATOM 0 HG11 VAL A 29 3.297 4.319 -2.447 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.773 5.580 -3.588 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.958 5.965 -1.861 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.692 3.367 -0.826 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.282 4.981 -0.199 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.002 3.912 -0.811 1.00 0.00 H new ATOM 464 N SER A 30 0.699 8.032 -3.749 1.00 0.00 N ATOM 465 CA SER A 30 1.001 8.845 -4.911 1.00 0.00 C ATOM 466 C SER A 30 2.461 8.672 -5.322 1.00 0.00 C ATOM 467 O SER A 30 2.814 8.841 -6.489 1.00 0.00 O ATOM 468 CB SER A 30 0.711 10.305 -4.591 1.00 0.00 C ATOM 469 OG SER A 30 0.861 11.125 -5.737 1.00 0.00 O ATOM 0 H SER A 30 0.589 8.563 -2.885 1.00 0.00 H new ATOM 0 HA SER A 30 0.375 8.525 -5.744 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.304 10.400 -4.204 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.385 10.648 -3.806 1.00 0.00 H new ATOM 0 HG SER A 30 0.667 12.056 -5.501 1.00 0.00 H new ATOM 475 N GLN A 31 3.304 8.331 -4.349 1.00 0.00 N ATOM 476 CA GLN A 31 4.726 8.131 -4.599 1.00 0.00 C ATOM 477 C GLN A 31 5.386 9.429 -5.060 1.00 0.00 C ATOM 478 O GLN A 31 4.788 10.213 -5.797 1.00 0.00 O ATOM 479 CB GLN A 31 4.930 7.028 -5.640 1.00 0.00 C ATOM 480 CG GLN A 31 6.384 6.622 -5.823 1.00 0.00 C ATOM 481 CD GLN A 31 6.723 6.302 -7.265 1.00 0.00 C ATOM 482 OE1 GLN A 31 7.751 6.736 -7.784 1.00 0.00 O ATOM 483 NE2 GLN A 31 5.858 5.537 -7.921 1.00 0.00 N ATOM 0 H GLN A 31 3.024 8.188 -3.379 1.00 0.00 H new ATOM 0 HA GLN A 31 5.198 7.824 -3.666 1.00 0.00 H new ATOM 0 HB2 GLN A 31 4.352 6.152 -5.346 1.00 0.00 H new ATOM 0 HB3 GLN A 31 4.533 7.366 -6.597 1.00 0.00 H new ATOM 0 HG2 GLN A 31 7.029 7.428 -5.472 1.00 0.00 H new ATOM 0 HG3 GLN A 31 6.595 5.751 -5.202 1.00 0.00 H new ATOM 0 HE21 GLN A 31 5.018 5.199 -7.452 1.00 0.00 H new ATOM 0 HE22 GLN A 31 6.034 5.288 -8.894 1.00 0.00 H new ATOM 492 N ASP A 32 6.618 9.651 -4.612 1.00 0.00 N ATOM 493 CA ASP A 32 7.359 10.858 -4.968 1.00 0.00 C ATOM 494 C ASP A 32 7.613 10.935 -6.471 1.00 0.00 C ATOM 495 O ASP A 32 7.800 12.021 -7.019 1.00 0.00 O ATOM 496 CB ASP A 32 8.689 10.903 -4.215 1.00 0.00 C ATOM 497 CG ASP A 32 8.556 11.532 -2.842 1.00 0.00 C ATOM 498 OD1 ASP A 32 8.276 10.792 -1.875 1.00 0.00 O ATOM 499 OD2 ASP A 32 8.731 12.764 -2.733 1.00 0.00 O ATOM 0 H ASP A 32 7.125 9.011 -4.001 1.00 0.00 H new ATOM 0 HA ASP A 32 6.751 11.716 -4.682 1.00 0.00 H new ATOM 0 HB2 ASP A 32 9.079 9.890 -4.111 1.00 0.00 H new ATOM 0 HB3 ASP A 32 9.416 11.466 -4.801 1.00 0.00 H new ATOM 504 N PHE A 33 7.622 9.778 -7.130 1.00 0.00 N ATOM 505 CA PHE A 33 7.856 9.711 -8.571 1.00 0.00 C ATOM 506 C PHE A 33 9.287 10.115 -8.915 1.00 0.00 C ATOM 507 O PHE A 33 10.075 9.297 -9.391 1.00 0.00 O ATOM 508 CB PHE A 33 6.866 10.606 -9.321 1.00 0.00 C ATOM 509 CG PHE A 33 5.591 9.907 -9.698 1.00 0.00 C ATOM 510 CD1 PHE A 33 4.377 10.328 -9.179 1.00 0.00 C ATOM 511 CD2 PHE A 33 5.606 8.832 -10.571 1.00 0.00 C ATOM 512 CE1 PHE A 33 3.201 9.688 -9.524 1.00 0.00 C ATOM 513 CE2 PHE A 33 4.434 8.188 -10.919 1.00 0.00 C ATOM 514 CZ PHE A 33 3.230 8.617 -10.395 1.00 0.00 C ATOM 0 H PHE A 33 7.469 8.872 -6.687 1.00 0.00 H new ATOM 0 HA PHE A 33 7.705 8.678 -8.883 1.00 0.00 H new ATOM 0 HB2 PHE A 33 6.627 11.470 -8.700 1.00 0.00 H new ATOM 0 HB3 PHE A 33 7.344 10.985 -10.224 1.00 0.00 H new ATOM 0 HD1 PHE A 33 4.349 11.165 -8.497 1.00 0.00 H new ATOM 0 HD2 PHE A 33 6.544 8.493 -10.985 1.00 0.00 H new ATOM 0 HE1 PHE A 33 2.261 10.025 -9.113 1.00 0.00 H new ATOM 0 HE2 PHE A 33 4.459 7.350 -11.600 1.00 0.00 H new ATOM 0 HZ PHE A 33 2.313 8.115 -10.666 1.00 0.00 H new ATOM 524 N LYS A 34 9.617 11.380 -8.675 1.00 0.00 N ATOM 525 CA LYS A 34 10.952 11.890 -8.964 1.00 0.00 C ATOM 526 C LYS A 34 11.862 11.774 -7.741 1.00 0.00 C ATOM 527 O LYS A 34 12.576 12.715 -7.394 1.00 0.00 O ATOM 528 CB LYS A 34 10.871 13.348 -9.425 1.00 0.00 C ATOM 529 CG LYS A 34 11.598 13.614 -10.734 1.00 0.00 C ATOM 530 CD LYS A 34 10.626 13.752 -11.896 1.00 0.00 C ATOM 531 CE LYS A 34 10.495 15.199 -12.345 1.00 0.00 C ATOM 532 NZ LYS A 34 9.818 16.040 -11.319 1.00 0.00 N ATOM 0 H LYS A 34 8.978 12.071 -8.281 1.00 0.00 H new ATOM 0 HA LYS A 34 11.380 11.286 -9.764 1.00 0.00 H new ATOM 0 HB2 LYS A 34 9.823 13.627 -9.538 1.00 0.00 H new ATOM 0 HB3 LYS A 34 11.290 13.989 -8.650 1.00 0.00 H new ATOM 0 HG2 LYS A 34 12.190 14.525 -10.644 1.00 0.00 H new ATOM 0 HG3 LYS A 34 12.294 12.800 -10.936 1.00 0.00 H new ATOM 0 HD2 LYS A 34 10.967 13.140 -12.731 1.00 0.00 H new ATOM 0 HD3 LYS A 34 9.648 13.372 -11.601 1.00 0.00 H new ATOM 0 HE2 LYS A 34 11.485 15.606 -12.552 1.00 0.00 H new ATOM 0 HE3 LYS A 34 9.932 15.240 -13.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 9.748 17.019 -11.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.864 15.667 -11.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 10.369 16.022 -10.437 1.00 0.00 H new ATOM 546 N HIS A 35 11.833 10.613 -7.094 1.00 0.00 N ATOM 547 CA HIS A 35 12.658 10.377 -5.914 1.00 0.00 C ATOM 548 C HIS A 35 13.955 9.664 -6.292 1.00 0.00 C ATOM 549 O HIS A 35 13.942 8.717 -7.078 1.00 0.00 O ATOM 550 CB HIS A 35 11.888 9.548 -4.885 1.00 0.00 C ATOM 551 CG HIS A 35 11.399 8.236 -5.417 1.00 0.00 C ATOM 552 ND1 HIS A 35 12.040 7.039 -5.174 1.00 0.00 N ATOM 553 CD2 HIS A 35 10.323 7.936 -6.183 1.00 0.00 C ATOM 554 CE1 HIS A 35 11.380 6.061 -5.768 1.00 0.00 C ATOM 555 NE2 HIS A 35 10.334 6.578 -6.386 1.00 0.00 N ATOM 0 H HIS A 35 11.249 9.823 -7.366 1.00 0.00 H new ATOM 0 HA HIS A 35 12.909 11.343 -5.477 1.00 0.00 H new ATOM 0 HB2 HIS A 35 12.531 9.365 -4.024 1.00 0.00 H new ATOM 0 HB3 HIS A 35 11.036 10.127 -4.529 1.00 0.00 H new ATOM 0 HD2 HIS A 35 9.592 8.635 -6.563 1.00 0.00 H new ATOM 0 HE1 HIS A 35 11.650 5.015 -5.751 1.00 0.00 H new ATOM 0 HE2 HIS A 35 9.646 6.054 -6.926 1.00 0.00 H new ATOM 564 N PRO A 36 15.098 10.109 -5.739 1.00 0.00 N ATOM 565 CA PRO A 36 16.400 9.504 -6.030 1.00 0.00 C ATOM 566 C PRO A 36 16.594 8.168 -5.320 1.00 0.00 C ATOM 567 O PRO A 36 17.029 7.190 -5.927 1.00 0.00 O ATOM 568 CB PRO A 36 17.393 10.540 -5.503 1.00 0.00 C ATOM 569 CG PRO A 36 16.667 11.234 -4.403 1.00 0.00 C ATOM 570 CD PRO A 36 15.211 11.236 -4.791 1.00 0.00 C ATOM 0 HA PRO A 36 16.518 9.278 -7.090 1.00 0.00 H new ATOM 0 HB2 PRO A 36 18.304 10.066 -5.139 1.00 0.00 H new ATOM 0 HB3 PRO A 36 17.689 11.239 -6.285 1.00 0.00 H new ATOM 0 HG2 PRO A 36 16.816 10.719 -3.454 1.00 0.00 H new ATOM 0 HG3 PRO A 36 17.036 12.251 -4.275 1.00 0.00 H new ATOM 0 HD2 PRO A 36 14.566 11.096 -3.924 1.00 0.00 H new ATOM 0 HD3 PRO A 36 14.922 12.179 -5.254 1.00 0.00 H new ATOM 578 N MET A 37 16.270 8.134 -4.031 1.00 0.00 N ATOM 579 CA MET A 37 16.410 6.916 -3.240 1.00 0.00 C ATOM 580 C MET A 37 15.912 7.132 -1.813 1.00 0.00 C ATOM 581 O MET A 37 16.695 7.128 -0.863 1.00 0.00 O ATOM 582 CB MET A 37 17.871 6.461 -3.219 1.00 0.00 C ATOM 583 CG MET A 37 18.094 5.162 -2.461 1.00 0.00 C ATOM 584 SD MET A 37 18.659 3.820 -3.525 1.00 0.00 S ATOM 585 CE MET A 37 20.269 4.431 -4.016 1.00 0.00 C ATOM 0 H MET A 37 15.909 8.935 -3.513 1.00 0.00 H new ATOM 0 HA MET A 37 15.801 6.140 -3.704 1.00 0.00 H new ATOM 0 HB2 MET A 37 18.219 6.338 -4.245 1.00 0.00 H new ATOM 0 HB3 MET A 37 18.480 7.244 -2.768 1.00 0.00 H new ATOM 0 HG2 MET A 37 18.828 5.328 -1.673 1.00 0.00 H new ATOM 0 HG3 MET A 37 17.165 4.867 -1.974 1.00 0.00 H new ATOM 0 HE1 MET A 37 20.882 3.601 -4.367 1.00 0.00 H new ATOM 0 HE2 MET A 37 20.152 5.160 -4.818 1.00 0.00 H new ATOM 0 HE3 MET A 37 20.754 4.904 -3.163 1.00 0.00 H new ATOM 595 N GLU A 38 14.604 7.321 -1.671 1.00 0.00 N ATOM 596 CA GLU A 38 14.001 7.538 -0.361 1.00 0.00 C ATOM 597 C GLU A 38 13.090 6.370 0.018 1.00 0.00 C ATOM 598 O GLU A 38 12.124 6.077 -0.688 1.00 0.00 O ATOM 599 CB GLU A 38 13.203 8.844 -0.355 1.00 0.00 C ATOM 600 CG GLU A 38 13.965 10.025 -0.934 1.00 0.00 C ATOM 601 CD GLU A 38 13.511 11.351 -0.358 1.00 0.00 C ATOM 602 OE1 GLU A 38 14.334 12.029 0.294 1.00 0.00 O ATOM 603 OE2 GLU A 38 12.332 11.713 -0.558 1.00 0.00 O ATOM 0 H GLU A 38 13.942 7.328 -2.447 1.00 0.00 H new ATOM 0 HA GLU A 38 14.802 7.606 0.375 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.284 8.701 -0.924 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.911 9.077 0.669 1.00 0.00 H new ATOM 0 HG2 GLU A 38 15.030 9.895 -0.741 1.00 0.00 H new ATOM 0 HG3 GLU A 38 13.836 10.040 -2.016 1.00 0.00 H new ATOM 610 N PRO A 39 13.382 5.682 1.138 1.00 0.00 N ATOM 611 CA PRO A 39 12.578 4.543 1.593 1.00 0.00 C ATOM 612 C PRO A 39 11.109 4.900 1.767 1.00 0.00 C ATOM 613 O PRO A 39 10.762 6.059 1.997 1.00 0.00 O ATOM 614 CB PRO A 39 13.195 4.179 2.944 1.00 0.00 C ATOM 615 CG PRO A 39 14.587 4.704 2.879 1.00 0.00 C ATOM 616 CD PRO A 39 14.514 5.951 2.043 1.00 0.00 C ATOM 0 HA PRO A 39 12.592 3.729 0.869 1.00 0.00 H new ATOM 0 HB2 PRO A 39 12.640 4.630 3.767 1.00 0.00 H new ATOM 0 HB3 PRO A 39 13.186 3.101 3.106 1.00 0.00 H new ATOM 0 HG2 PRO A 39 14.970 4.923 3.876 1.00 0.00 H new ATOM 0 HG3 PRO A 39 15.261 3.973 2.433 1.00 0.00 H new ATOM 0 HD2 PRO A 39 14.340 6.836 2.654 1.00 0.00 H new ATOM 0 HD3 PRO A 39 15.439 6.121 1.492 1.00 0.00 H new ATOM 624 N LEU A 40 10.250 3.895 1.652 1.00 0.00 N ATOM 625 CA LEU A 40 8.815 4.097 1.792 1.00 0.00 C ATOM 626 C LEU A 40 8.263 3.295 2.970 1.00 0.00 C ATOM 627 O LEU A 40 8.485 2.089 3.077 1.00 0.00 O ATOM 628 CB LEU A 40 8.104 3.705 0.498 1.00 0.00 C ATOM 629 CG LEU A 40 7.031 4.688 0.023 1.00 0.00 C ATOM 630 CD1 LEU A 40 6.468 4.257 -1.322 1.00 0.00 C ATOM 631 CD2 LEU A 40 5.919 4.812 1.056 1.00 0.00 C ATOM 0 H LEU A 40 10.523 2.931 1.462 1.00 0.00 H new ATOM 0 HA LEU A 40 8.632 5.153 1.990 1.00 0.00 H new ATOM 0 HB2 LEU A 40 8.850 3.597 -0.290 1.00 0.00 H new ATOM 0 HB3 LEU A 40 7.643 2.727 0.637 1.00 0.00 H new ATOM 0 HG LEU A 40 7.494 5.667 -0.098 1.00 0.00 H new ATOM 0 HD11 LEU A 40 5.707 4.968 -1.643 1.00 0.00 H new ATOM 0 HD12 LEU A 40 7.270 4.227 -2.059 1.00 0.00 H new ATOM 0 HD13 LEU A 40 6.023 3.266 -1.230 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.167 5.515 0.698 1.00 0.00 H new ATOM 0 HD22 LEU A 40 5.458 3.837 1.213 1.00 0.00 H new ATOM 0 HD23 LEU A 40 6.335 5.173 1.997 1.00 0.00 H new ATOM 643 N ALA A 41 7.550 3.983 3.855 1.00 0.00 N ATOM 644 CA ALA A 41 6.964 3.364 5.040 1.00 0.00 C ATOM 645 C ALA A 41 5.493 3.030 4.831 1.00 0.00 C ATOM 646 O ALA A 41 4.811 3.674 4.033 1.00 0.00 O ATOM 647 CB ALA A 41 7.137 4.270 6.250 1.00 0.00 C ATOM 0 H ALA A 41 7.362 4.982 3.772 1.00 0.00 H new ATOM 0 HA ALA A 41 7.492 2.427 5.220 1.00 0.00 H new ATOM 0 HB1 ALA A 41 6.695 3.795 7.126 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.199 4.442 6.427 1.00 0.00 H new ATOM 0 HB3 ALA A 41 6.641 5.223 6.065 1.00 0.00 H new ATOM 653 N CYS A 42 5.001 2.019 5.551 1.00 0.00 N ATOM 654 CA CYS A 42 3.605 1.620 5.425 1.00 0.00 C ATOM 655 C CYS A 42 2.713 2.793 5.791 1.00 0.00 C ATOM 656 O CYS A 42 3.018 3.562 6.703 1.00 0.00 O ATOM 657 CB CYS A 42 3.287 0.423 6.330 1.00 0.00 C ATOM 658 SG CYS A 42 1.934 -0.620 5.723 1.00 0.00 S ATOM 0 H CYS A 42 5.544 1.470 6.218 1.00 0.00 H new ATOM 0 HA CYS A 42 3.422 1.321 4.393 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.184 -0.188 6.436 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.032 0.790 7.324 1.00 0.00 H new ATOM 663 N ASN A 43 1.632 2.949 5.045 1.00 0.00 N ATOM 664 CA ASN A 43 0.717 4.060 5.259 1.00 0.00 C ATOM 665 C ASN A 43 -0.488 3.646 6.097 1.00 0.00 C ATOM 666 O ASN A 43 -1.576 4.204 5.952 1.00 0.00 O ATOM 667 CB ASN A 43 0.259 4.649 3.912 1.00 0.00 C ATOM 668 CG ASN A 43 0.807 3.903 2.699 1.00 0.00 C ATOM 669 OD1 ASN A 43 0.048 3.467 1.834 1.00 0.00 O ATOM 670 ND2 ASN A 43 2.131 3.752 2.629 1.00 0.00 N ATOM 0 H ASN A 43 1.366 2.321 4.286 1.00 0.00 H new ATOM 0 HA ASN A 43 1.256 4.827 5.814 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.830 4.639 3.872 1.00 0.00 H new ATOM 0 HB3 ASN A 43 0.570 5.692 3.857 1.00 0.00 H new ATOM 0 HD21 ASN A 43 2.547 3.261 1.838 1.00 0.00 H new ATOM 0 HD22 ASN A 43 2.727 4.128 3.367 1.00 0.00 H new ATOM 677 N TRP A 44 -0.290 2.674 6.985 1.00 0.00 N ATOM 678 CA TRP A 44 -1.368 2.209 7.850 1.00 0.00 C ATOM 679 C TRP A 44 -1.337 2.924 9.196 1.00 0.00 C ATOM 680 O TRP A 44 -0.277 3.315 9.684 1.00 0.00 O ATOM 681 CB TRP A 44 -1.300 0.695 8.048 1.00 0.00 C ATOM 682 CG TRP A 44 -2.479 -0.020 7.460 1.00 0.00 C ATOM 683 CD1 TRP A 44 -3.704 -0.203 8.036 1.00 0.00 C ATOM 684 CD2 TRP A 44 -2.547 -0.634 6.172 1.00 0.00 C ATOM 685 NE1 TRP A 44 -4.524 -0.904 7.185 1.00 0.00 N ATOM 686 CE2 TRP A 44 -3.837 -1.179 6.035 1.00 0.00 C ATOM 687 CE3 TRP A 44 -1.641 -0.779 5.122 1.00 0.00 C ATOM 688 CZ2 TRP A 44 -4.241 -1.856 4.889 1.00 0.00 C ATOM 689 CZ3 TRP A 44 -2.043 -1.450 3.986 1.00 0.00 C ATOM 690 CH2 TRP A 44 -3.334 -1.982 3.877 1.00 0.00 C ATOM 0 H TRP A 44 0.601 2.197 7.123 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.311 2.447 7.358 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.386 0.314 7.593 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.241 0.475 9.114 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -3.987 0.151 9.016 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.488 -1.175 7.379 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.643 -0.373 5.197 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -5.236 -2.267 4.803 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -1.350 -1.567 3.166 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -3.617 -2.502 2.974 1.00 0.00 H new ATOM 701 N GLU A 45 -2.516 3.105 9.777 1.00 0.00 N ATOM 702 CA GLU A 45 -2.656 3.788 11.057 1.00 0.00 C ATOM 703 C GLU A 45 -1.846 3.122 12.171 1.00 0.00 C ATOM 704 O GLU A 45 -1.129 3.798 12.909 1.00 0.00 O ATOM 705 CB GLU A 45 -4.131 3.840 11.458 1.00 0.00 C ATOM 706 CG GLU A 45 -4.847 2.505 11.317 1.00 0.00 C ATOM 707 CD GLU A 45 -6.165 2.627 10.578 1.00 0.00 C ATOM 708 OE1 GLU A 45 -7.189 2.143 11.107 1.00 0.00 O ATOM 709 OE2 GLU A 45 -6.174 3.206 9.472 1.00 0.00 O ATOM 0 H GLU A 45 -3.398 2.785 9.377 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.263 4.796 10.927 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -4.206 4.176 12.492 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.640 4.583 10.844 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -4.201 1.804 10.788 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -5.027 2.087 12.307 1.00 0.00 H new ATOM 716 N ASP A 46 -1.986 1.807 12.316 1.00 0.00 N ATOM 717 CA ASP A 46 -1.285 1.083 13.376 1.00 0.00 C ATOM 718 C ASP A 46 -0.042 0.350 12.872 1.00 0.00 C ATOM 719 O ASP A 46 0.886 0.101 13.642 1.00 0.00 O ATOM 720 CB ASP A 46 -2.232 0.083 14.039 1.00 0.00 C ATOM 721 CG ASP A 46 -1.726 -0.384 15.390 1.00 0.00 C ATOM 722 OD1 ASP A 46 -0.676 -1.058 15.429 1.00 0.00 O ATOM 723 OD2 ASP A 46 -2.379 -0.073 16.408 1.00 0.00 O ATOM 0 H ASP A 46 -2.573 1.224 11.719 1.00 0.00 H new ATOM 0 HA ASP A 46 -0.952 1.827 14.099 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -3.213 0.542 14.160 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -2.362 -0.779 13.385 1.00 0.00 H new ATOM 728 N CYS A 47 -0.023 -0.012 11.594 1.00 0.00 N ATOM 729 CA CYS A 47 1.119 -0.731 11.037 1.00 0.00 C ATOM 730 C CYS A 47 2.375 0.132 11.030 1.00 0.00 C ATOM 731 O CYS A 47 2.341 1.297 10.633 1.00 0.00 O ATOM 732 CB CYS A 47 0.820 -1.219 9.620 1.00 0.00 C ATOM 733 SG CYS A 47 1.965 -2.489 9.033 1.00 0.00 S ATOM 0 H CYS A 47 -0.774 0.177 10.931 1.00 0.00 H new ATOM 0 HA CYS A 47 1.298 -1.594 11.679 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -0.195 -1.615 9.588 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.853 -0.369 8.938 1.00 0.00 H new ATOM 738 N ASP A 48 3.486 -0.457 11.461 1.00 0.00 N ATOM 739 CA ASP A 48 4.764 0.243 11.498 1.00 0.00 C ATOM 740 C ASP A 48 5.722 -0.332 10.457 1.00 0.00 C ATOM 741 O ASP A 48 6.938 -0.178 10.565 1.00 0.00 O ATOM 742 CB ASP A 48 5.386 0.145 12.892 1.00 0.00 C ATOM 743 CG ASP A 48 4.394 0.468 13.992 1.00 0.00 C ATOM 744 OD1 ASP A 48 4.427 1.606 14.506 1.00 0.00 O ATOM 745 OD2 ASP A 48 3.583 -0.417 14.338 1.00 0.00 O ATOM 0 H ASP A 48 3.526 -1.421 11.791 1.00 0.00 H new ATOM 0 HA ASP A 48 4.585 1.293 11.265 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.776 -0.862 13.043 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.233 0.828 12.958 1.00 0.00 H new ATOM 750 N PHE A 49 5.161 -0.994 9.448 1.00 0.00 N ATOM 751 CA PHE A 49 5.955 -1.593 8.383 1.00 0.00 C ATOM 752 C PHE A 49 6.697 -0.525 7.587 1.00 0.00 C ATOM 753 O PHE A 49 6.174 0.562 7.343 1.00 0.00 O ATOM 754 CB PHE A 49 5.077 -2.432 7.451 1.00 0.00 C ATOM 755 CG PHE A 49 5.742 -2.754 6.142 1.00 0.00 C ATOM 756 CD1 PHE A 49 5.605 -1.907 5.055 1.00 0.00 C ATOM 757 CD2 PHE A 49 6.510 -3.898 6.002 1.00 0.00 C ATOM 758 CE1 PHE A 49 6.217 -2.195 3.854 1.00 0.00 C ATOM 759 CE2 PHE A 49 7.126 -4.191 4.800 1.00 0.00 C ATOM 760 CZ PHE A 49 6.977 -3.336 3.725 1.00 0.00 C ATOM 0 H PHE A 49 4.155 -1.128 9.347 1.00 0.00 H new ATOM 0 HA PHE A 49 6.690 -2.249 8.849 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.809 -3.361 7.954 1.00 0.00 H new ATOM 0 HB3 PHE A 49 4.148 -1.896 7.257 1.00 0.00 H new ATOM 0 HD1 PHE A 49 5.011 -1.010 5.149 1.00 0.00 H new ATOM 0 HD2 PHE A 49 6.629 -4.568 6.841 1.00 0.00 H new ATOM 0 HE1 PHE A 49 6.100 -1.526 3.014 1.00 0.00 H new ATOM 0 HE2 PHE A 49 7.722 -5.086 4.701 1.00 0.00 H new ATOM 0 HZ PHE A 49 7.456 -3.562 2.784 1.00 0.00 H new ATOM 770 N LEU A 50 7.922 -0.847 7.190 1.00 0.00 N ATOM 771 CA LEU A 50 8.748 0.078 6.424 1.00 0.00 C ATOM 772 C LEU A 50 9.430 -0.633 5.258 1.00 0.00 C ATOM 773 O LEU A 50 9.697 -1.833 5.319 1.00 0.00 O ATOM 774 CB LEU A 50 9.800 0.725 7.328 1.00 0.00 C ATOM 775 CG LEU A 50 10.780 1.661 6.618 1.00 0.00 C ATOM 776 CD1 LEU A 50 11.111 2.857 7.497 1.00 0.00 C ATOM 777 CD2 LEU A 50 12.048 0.912 6.235 1.00 0.00 C ATOM 0 H LEU A 50 8.366 -1.744 7.386 1.00 0.00 H new ATOM 0 HA LEU A 50 8.098 0.854 6.020 1.00 0.00 H new ATOM 0 HB2 LEU A 50 9.289 1.286 8.110 1.00 0.00 H new ATOM 0 HB3 LEU A 50 10.368 -0.064 7.821 1.00 0.00 H new ATOM 0 HG LEU A 50 10.307 2.027 5.707 1.00 0.00 H new ATOM 0 HD11 LEU A 50 11.809 3.511 6.974 1.00 0.00 H new ATOM 0 HD12 LEU A 50 10.197 3.407 7.722 1.00 0.00 H new ATOM 0 HD13 LEU A 50 11.564 2.511 8.426 1.00 0.00 H new ATOM 0 HD21 LEU A 50 12.734 1.592 5.731 1.00 0.00 H new ATOM 0 HD22 LEU A 50 12.523 0.517 7.133 1.00 0.00 H new ATOM 0 HD23 LEU A 50 11.796 0.089 5.566 1.00 0.00 H new ATOM 789 N GLY A 51 9.706 0.118 4.196 1.00 0.00 N ATOM 790 CA GLY A 51 10.353 -0.452 3.027 1.00 0.00 C ATOM 791 C GLY A 51 11.297 0.526 2.353 1.00 0.00 C ATOM 792 O GLY A 51 11.305 1.714 2.678 1.00 0.00 O ATOM 0 H GLY A 51 9.493 1.113 4.124 1.00 0.00 H new ATOM 0 HA2 GLY A 51 10.907 -1.344 3.320 1.00 0.00 H new ATOM 0 HA3 GLY A 51 9.593 -0.770 2.313 1.00 0.00 H new ATOM 796 N ASP A 52 12.096 0.026 1.415 1.00 0.00 N ATOM 797 CA ASP A 52 13.050 0.864 0.696 1.00 0.00 C ATOM 798 C ASP A 52 12.398 1.535 -0.511 1.00 0.00 C ATOM 799 O ASP A 52 12.860 2.576 -0.977 1.00 0.00 O ATOM 800 CB ASP A 52 14.251 0.030 0.244 1.00 0.00 C ATOM 801 CG ASP A 52 15.425 0.144 1.195 1.00 0.00 C ATOM 802 OD1 ASP A 52 15.243 -0.135 2.399 1.00 0.00 O ATOM 803 OD2 ASP A 52 16.527 0.512 0.737 1.00 0.00 O ATOM 0 H ASP A 52 12.102 -0.955 1.135 1.00 0.00 H new ATOM 0 HA ASP A 52 13.390 1.645 1.377 1.00 0.00 H new ATOM 0 HB2 ASP A 52 13.954 -1.015 0.162 1.00 0.00 H new ATOM 0 HB3 ASP A 52 14.560 0.352 -0.750 1.00 0.00 H new ATOM 808 N ASP A 53 11.324 0.934 -1.015 1.00 0.00 N ATOM 809 CA ASP A 53 10.617 1.479 -2.168 1.00 0.00 C ATOM 810 C ASP A 53 9.137 1.114 -2.121 1.00 0.00 C ATOM 811 O ASP A 53 8.716 0.293 -1.307 1.00 0.00 O ATOM 812 CB ASP A 53 11.240 0.964 -3.466 1.00 0.00 C ATOM 813 CG ASP A 53 11.446 -0.538 -3.453 1.00 0.00 C ATOM 814 OD1 ASP A 53 12.612 -0.977 -3.364 1.00 0.00 O ATOM 815 OD2 ASP A 53 10.441 -1.276 -3.531 1.00 0.00 O ATOM 0 H ASP A 53 10.926 0.072 -0.644 1.00 0.00 H new ATOM 0 HA ASP A 53 10.706 2.565 -2.137 1.00 0.00 H new ATOM 0 HB2 ASP A 53 10.598 1.233 -4.305 1.00 0.00 H new ATOM 0 HB3 ASP A 53 12.198 1.458 -3.627 1.00 0.00 H new ATOM 820 N THR A 54 8.351 1.729 -3.001 1.00 0.00 N ATOM 821 CA THR A 54 6.917 1.465 -3.059 1.00 0.00 C ATOM 822 C THR A 54 6.649 -0.012 -3.319 1.00 0.00 C ATOM 823 O THR A 54 5.717 -0.592 -2.761 1.00 0.00 O ATOM 824 CB THR A 54 6.262 2.313 -4.150 1.00 0.00 C ATOM 825 OG1 THR A 54 4.927 1.896 -4.373 1.00 0.00 O ATOM 826 CG2 THR A 54 6.990 2.251 -5.475 1.00 0.00 C ATOM 0 H THR A 54 8.683 2.412 -3.682 1.00 0.00 H new ATOM 0 HA THR A 54 6.485 1.732 -2.095 1.00 0.00 H new ATOM 0 HB THR A 54 6.300 3.338 -3.782 1.00 0.00 H new ATOM 0 HG1 THR A 54 4.524 2.451 -5.073 1.00 0.00 H new ATOM 0 HG21 THR A 54 6.473 2.875 -6.204 1.00 0.00 H new ATOM 0 HG22 THR A 54 8.010 2.613 -5.347 1.00 0.00 H new ATOM 0 HG23 THR A 54 7.012 1.221 -5.830 1.00 0.00 H new ATOM 834 N ALA A 55 7.474 -0.616 -4.167 1.00 0.00 N ATOM 835 CA ALA A 55 7.327 -2.027 -4.498 1.00 0.00 C ATOM 836 C ALA A 55 7.448 -2.892 -3.251 1.00 0.00 C ATOM 837 O ALA A 55 6.759 -3.901 -3.109 1.00 0.00 O ATOM 838 CB ALA A 55 8.357 -2.439 -5.539 1.00 0.00 C ATOM 0 H ALA A 55 8.250 -0.150 -4.637 1.00 0.00 H new ATOM 0 HA ALA A 55 6.332 -2.177 -4.918 1.00 0.00 H new ATOM 0 HB1 ALA A 55 8.233 -3.496 -5.775 1.00 0.00 H new ATOM 0 HB2 ALA A 55 8.217 -1.847 -6.443 1.00 0.00 H new ATOM 0 HB3 ALA A 55 9.359 -2.270 -5.146 1.00 0.00 H new ATOM 844 N SER A 56 8.325 -2.489 -2.344 1.00 0.00 N ATOM 845 CA SER A 56 8.525 -3.224 -1.106 1.00 0.00 C ATOM 846 C SER A 56 7.257 -3.191 -0.262 1.00 0.00 C ATOM 847 O SER A 56 6.945 -4.149 0.445 1.00 0.00 O ATOM 848 CB SER A 56 9.696 -2.637 -0.317 1.00 0.00 C ATOM 849 OG SER A 56 10.895 -2.685 -1.071 1.00 0.00 O ATOM 0 H SER A 56 8.908 -1.658 -2.442 1.00 0.00 H new ATOM 0 HA SER A 56 8.757 -4.260 -1.354 1.00 0.00 H new ATOM 0 HB2 SER A 56 9.475 -1.605 -0.046 1.00 0.00 H new ATOM 0 HB3 SER A 56 9.825 -3.190 0.613 1.00 0.00 H new ATOM 0 HG SER A 56 10.732 -2.325 -1.968 1.00 0.00 H new ATOM 855 N ILE A 57 6.523 -2.082 -0.342 1.00 0.00 N ATOM 856 CA ILE A 57 5.290 -1.937 0.413 1.00 0.00 C ATOM 857 C ILE A 57 4.191 -2.809 -0.172 1.00 0.00 C ATOM 858 O ILE A 57 3.513 -3.532 0.552 1.00 0.00 O ATOM 859 CB ILE A 57 4.804 -0.468 0.454 1.00 0.00 C ATOM 860 CG1 ILE A 57 5.854 0.426 1.111 1.00 0.00 C ATOM 861 CG2 ILE A 57 3.478 -0.362 1.193 1.00 0.00 C ATOM 862 CD1 ILE A 57 5.452 1.883 1.163 1.00 0.00 C ATOM 0 H ILE A 57 6.763 -1.277 -0.921 1.00 0.00 H new ATOM 0 HA ILE A 57 5.509 -2.257 1.432 1.00 0.00 H new ATOM 0 HB ILE A 57 4.654 -0.129 -0.571 1.00 0.00 H new ATOM 0 HG12 ILE A 57 6.040 0.071 2.125 1.00 0.00 H new ATOM 0 HG13 ILE A 57 6.792 0.335 0.564 1.00 0.00 H new ATOM 0 HG21 ILE A 57 3.154 0.678 1.211 1.00 0.00 H new ATOM 0 HG22 ILE A 57 2.728 -0.967 0.684 1.00 0.00 H new ATOM 0 HG23 ILE A 57 3.601 -0.721 2.215 1.00 0.00 H new ATOM 0 HD11 ILE A 57 6.242 2.462 1.642 1.00 0.00 H new ATOM 0 HD12 ILE A 57 5.294 2.253 0.150 1.00 0.00 H new ATOM 0 HD13 ILE A 57 4.530 1.986 1.735 1.00 0.00 H new ATOM 874 N VAL A 58 4.022 -2.740 -1.488 1.00 0.00 N ATOM 875 CA VAL A 58 2.992 -3.521 -2.157 1.00 0.00 C ATOM 876 C VAL A 58 3.142 -5.006 -1.846 1.00 0.00 C ATOM 877 O VAL A 58 2.153 -5.726 -1.716 1.00 0.00 O ATOM 878 CB VAL A 58 3.006 -3.291 -3.684 1.00 0.00 C ATOM 879 CG1 VAL A 58 3.037 -1.803 -3.995 1.00 0.00 C ATOM 880 CG2 VAL A 58 4.179 -4.000 -4.351 1.00 0.00 C ATOM 0 H VAL A 58 4.582 -2.155 -2.108 1.00 0.00 H new ATOM 0 HA VAL A 58 2.030 -3.181 -1.773 1.00 0.00 H new ATOM 0 HB VAL A 58 2.090 -3.719 -4.091 1.00 0.00 H new ATOM 0 HG11 VAL A 58 3.047 -1.657 -5.075 1.00 0.00 H new ATOM 0 HG12 VAL A 58 2.154 -1.324 -3.572 1.00 0.00 H new ATOM 0 HG13 VAL A 58 3.933 -1.359 -3.561 1.00 0.00 H new ATOM 0 HG21 VAL A 58 4.154 -3.814 -5.425 1.00 0.00 H new ATOM 0 HG22 VAL A 58 5.115 -3.622 -3.939 1.00 0.00 H new ATOM 0 HG23 VAL A 58 4.109 -5.072 -4.167 1.00 0.00 H new ATOM 890 N ASN A 59 4.384 -5.452 -1.708 1.00 0.00 N ATOM 891 CA ASN A 59 4.655 -6.844 -1.388 1.00 0.00 C ATOM 892 C ASN A 59 4.212 -7.144 0.040 1.00 0.00 C ATOM 893 O ASN A 59 3.590 -8.167 0.308 1.00 0.00 O ATOM 894 CB ASN A 59 6.145 -7.148 -1.560 1.00 0.00 C ATOM 895 CG ASN A 59 6.510 -8.553 -1.122 1.00 0.00 C ATOM 896 OD1 ASN A 59 6.746 -9.433 -1.950 1.00 0.00 O ATOM 897 ND2 ASN A 59 6.559 -8.770 0.188 1.00 0.00 N ATOM 0 H ASN A 59 5.216 -4.871 -1.813 1.00 0.00 H new ATOM 0 HA ASN A 59 4.093 -7.480 -2.072 1.00 0.00 H new ATOM 0 HB2 ASN A 59 6.420 -7.015 -2.606 1.00 0.00 H new ATOM 0 HB3 ASN A 59 6.727 -6.429 -0.983 1.00 0.00 H new ATOM 0 HD21 ASN A 59 6.800 -9.695 0.543 1.00 0.00 H new ATOM 0 HD22 ASN A 59 6.356 -8.011 0.839 1.00 0.00 H new ATOM 904 N HIS A 60 4.538 -6.239 0.953 1.00 0.00 N ATOM 905 CA HIS A 60 4.167 -6.402 2.352 1.00 0.00 C ATOM 906 C HIS A 60 2.661 -6.236 2.543 1.00 0.00 C ATOM 907 O HIS A 60 2.032 -6.996 3.276 1.00 0.00 O ATOM 908 CB HIS A 60 4.924 -5.395 3.225 1.00 0.00 C ATOM 909 CG HIS A 60 4.172 -4.969 4.454 1.00 0.00 C ATOM 910 ND1 HIS A 60 4.077 -5.748 5.588 1.00 0.00 N ATOM 911 CD2 HIS A 60 3.417 -3.871 4.692 1.00 0.00 C ATOM 912 CE1 HIS A 60 3.287 -5.151 6.464 1.00 0.00 C ATOM 913 NE2 HIS A 60 2.874 -4.012 5.941 1.00 0.00 N ATOM 0 H HIS A 60 5.058 -5.385 0.750 1.00 0.00 H new ATOM 0 HA HIS A 60 4.440 -7.412 2.658 1.00 0.00 H new ATOM 0 HB2 HIS A 60 5.875 -5.833 3.527 1.00 0.00 H new ATOM 0 HB3 HIS A 60 5.155 -4.513 2.628 1.00 0.00 H new ATOM 0 HD1 HIS A 60 4.543 -6.644 5.729 1.00 0.00 H new ATOM 0 HD2 HIS A 60 3.270 -3.038 4.021 1.00 0.00 H new ATOM 0 HE1 HIS A 60 3.025 -5.531 7.440 1.00 0.00 H new ATOM 921 N ILE A 61 2.095 -5.220 1.899 1.00 0.00 N ATOM 922 CA ILE A 61 0.671 -4.939 2.023 1.00 0.00 C ATOM 923 C ILE A 61 -0.185 -6.124 1.608 1.00 0.00 C ATOM 924 O ILE A 61 -1.157 -6.457 2.275 1.00 0.00 O ATOM 925 CB ILE A 61 0.253 -3.709 1.196 1.00 0.00 C ATOM 926 CG1 ILE A 61 1.160 -2.515 1.536 1.00 0.00 C ATOM 927 CG2 ILE A 61 -1.216 -3.390 1.444 1.00 0.00 C ATOM 928 CD1 ILE A 61 0.544 -1.151 1.277 1.00 0.00 C ATOM 0 H ILE A 61 2.601 -4.579 1.287 1.00 0.00 H new ATOM 0 HA ILE A 61 0.502 -4.734 3.080 1.00 0.00 H new ATOM 0 HB ILE A 61 0.372 -3.925 0.134 1.00 0.00 H new ATOM 0 HG12 ILE A 61 1.440 -2.578 2.588 1.00 0.00 H new ATOM 0 HG13 ILE A 61 2.079 -2.599 0.956 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -1.504 -2.519 0.855 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -1.828 -4.243 1.152 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -1.369 -3.179 2.502 1.00 0.00 H new ATOM 0 HD11 ILE A 61 1.258 -0.372 1.547 1.00 0.00 H new ATOM 0 HD12 ILE A 61 0.290 -1.061 0.221 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -0.359 -1.039 1.878 1.00 0.00 H new ATOM 940 N ASN A 62 0.166 -6.755 0.504 1.00 0.00 N ATOM 941 CA ASN A 62 -0.601 -7.896 0.031 1.00 0.00 C ATOM 942 C ASN A 62 -0.490 -9.069 1.010 1.00 0.00 C ATOM 943 O ASN A 62 -1.446 -9.821 1.203 1.00 0.00 O ATOM 944 CB ASN A 62 -0.135 -8.312 -1.374 1.00 0.00 C ATOM 945 CG ASN A 62 0.721 -9.559 -1.353 1.00 0.00 C ATOM 946 OD1 ASN A 62 0.363 -10.590 -1.922 1.00 0.00 O ATOM 947 ND2 ASN A 62 1.860 -9.460 -0.689 1.00 0.00 N ATOM 0 H ASN A 62 0.966 -6.503 -0.077 1.00 0.00 H new ATOM 0 HA ASN A 62 -1.650 -7.604 -0.028 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -1.006 -8.483 -2.007 1.00 0.00 H new ATOM 0 HB3 ASN A 62 0.429 -7.495 -1.823 1.00 0.00 H new ATOM 0 HD21 ASN A 62 2.488 -10.262 -0.631 1.00 0.00 H new ATOM 0 HD22 ASN A 62 2.111 -8.582 -0.234 1.00 0.00 H new ATOM 954 N ALA A 63 0.691 -9.229 1.608 1.00 0.00 N ATOM 955 CA ALA A 63 0.938 -10.320 2.546 1.00 0.00 C ATOM 956 C ALA A 63 0.396 -10.021 3.939 1.00 0.00 C ATOM 957 O ALA A 63 -0.208 -10.881 4.581 1.00 0.00 O ATOM 958 CB ALA A 63 2.428 -10.615 2.619 1.00 0.00 C ATOM 0 H ALA A 63 1.491 -8.615 1.458 1.00 0.00 H new ATOM 0 HA ALA A 63 0.406 -11.195 2.173 1.00 0.00 H new ATOM 0 HB1 ALA A 63 2.604 -11.430 3.321 1.00 0.00 H new ATOM 0 HB2 ALA A 63 2.791 -10.902 1.632 1.00 0.00 H new ATOM 0 HB3 ALA A 63 2.959 -9.725 2.956 1.00 0.00 H new ATOM 964 N GLN A 64 0.640 -8.805 4.408 1.00 0.00 N ATOM 965 CA GLN A 64 0.206 -8.391 5.735 1.00 0.00 C ATOM 966 C GLN A 64 -1.147 -7.690 5.704 1.00 0.00 C ATOM 967 O GLN A 64 -1.815 -7.577 6.732 1.00 0.00 O ATOM 968 CB GLN A 64 1.255 -7.473 6.358 1.00 0.00 C ATOM 969 CG GLN A 64 2.479 -8.216 6.864 1.00 0.00 C ATOM 970 CD GLN A 64 2.208 -8.985 8.142 1.00 0.00 C ATOM 971 OE1 GLN A 64 2.456 -8.491 9.242 1.00 0.00 O ATOM 972 NE2 GLN A 64 1.695 -10.202 8.002 1.00 0.00 N ATOM 0 H GLN A 64 1.139 -8.085 3.886 1.00 0.00 H new ATOM 0 HA GLN A 64 0.093 -9.290 6.341 1.00 0.00 H new ATOM 0 HB2 GLN A 64 1.566 -6.735 5.619 1.00 0.00 H new ATOM 0 HB3 GLN A 64 0.803 -6.925 7.185 1.00 0.00 H new ATOM 0 HG2 GLN A 64 2.824 -8.907 6.095 1.00 0.00 H new ATOM 0 HG3 GLN A 64 3.286 -7.504 7.037 1.00 0.00 H new ATOM 0 HE21 GLN A 64 1.505 -10.571 7.070 1.00 0.00 H new ATOM 0 HE22 GLN A 64 1.491 -10.767 8.826 1.00 0.00 H new ATOM 981 N HIS A 65 -1.552 -7.222 4.530 1.00 0.00 N ATOM 982 CA HIS A 65 -2.838 -6.535 4.401 1.00 0.00 C ATOM 983 C HIS A 65 -3.634 -7.094 3.227 1.00 0.00 C ATOM 984 O HIS A 65 -3.132 -8.025 2.562 1.00 0.00 O ATOM 985 CB HIS A 65 -2.644 -5.022 4.220 1.00 0.00 C ATOM 986 CG HIS A 65 -1.773 -4.374 5.260 1.00 0.00 C ATOM 987 ND1 HIS A 65 -2.205 -4.075 6.537 1.00 0.00 N ATOM 988 CD2 HIS A 65 -0.488 -3.952 5.197 1.00 0.00 C ATOM 989 CE1 HIS A 65 -1.220 -3.498 7.210 1.00 0.00 C ATOM 990 NE2 HIS A 65 -0.168 -3.413 6.415 1.00 0.00 N ATOM 991 OXT HIS A 65 -4.754 -6.597 2.982 1.00 0.00 O ATOM 0 H HIS A 65 -1.020 -7.302 3.663 1.00 0.00 H new ATOM 0 HA HIS A 65 -3.394 -6.707 5.323 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -2.210 -4.840 3.237 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -3.621 -4.540 4.232 1.00 0.00 H new ATOM 0 HD1 HIS A 65 -3.137 -4.268 6.905 1.00 0.00 H new ATOM 0 HD2 HIS A 65 0.166 -4.027 4.341 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -1.269 -3.156 8.233 1.00 0.00 H new TER 999 HIS A 65 HETATM 1000 ZN ZN A 66 -8.270 1.465 -0.014 1.00 0.00 ZN HETATM 1001 ZN ZN A 67 1.657 -2.662 6.767 1.00 0.00 ZN