USER MOD reduce.3.24.130724 H: found=0, std=0, add=494, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 494 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 MET CE :methyl -150:sc= 0 (180deg=-1.38) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 4 ASN :FLIP amide:sc= -2.34! C(o=-11!,f=-5.8!) USER MOD Set 2.2: A 60 ASN : amide:sc= -3.51! C(o=-5.8!,f=-7!) USER MOD Set 3.1: A 2 LYS NZ :NH3+ -154:sc= -2.12 (180deg=-2.12) USER MOD Set 3.2: A 58 LYS NZ :NH3+ 159:sc= -1.84! (180deg=-0.506) USER MOD Single : A 1 LEU N :NH3+ 159:sc= 0.00821 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -1.28 X(o=-1.3,f=-1.2!) USER MOD Single : A 12 LYS NZ :NH3+ -173:sc= -3.06 (180deg=-3.53!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -148:sc= -0.236 (180deg=-0.989) USER MOD Single : A 19 ASN :FLIP amide:sc= -0.057 F(o=-1.1,f=-0.057) USER MOD Single : A 22 TYR OH : rot -81:sc= 0.255 USER MOD Single : A 23 LYS NZ :NH3+ -155:sc= -0.349 (180deg=-2.9) USER MOD Single : A 25 THR OG1 : rot -60:sc= 0.909 USER MOD Single : A 26 MET CE :methyl 168:sc= -0.195 (180deg=-0.734) USER MOD Single : A 31 MET CE :methyl 174:sc= -0.35 (180deg=-0.443) USER MOD Single : A 35 LYS NZ :NH3+ 135:sc= -0.0697 (180deg=-0.63) USER MOD Single : A 44 LYS NZ :NH3+ -158:sc= -2.17 (180deg=-2.86!) USER MOD Single : A 45 SER OG : rot -52:sc= 1.51 USER MOD Single : A 46 SER OG : rot 160:sc= 0.235 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 MET CE :methyl 175:sc= -0.115 (180deg=-0.166) USER MOD Single : A 55 ASN :FLIP amide:sc= -0.645 F(o=-2.4,f=-0.65) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0.122 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -7.030 -13.155 -1.353 1.00 0.00 N ATOM 2 CA LEU A 1 -6.301 -11.942 -1.816 1.00 0.00 C ATOM 3 C LEU A 1 -5.874 -11.216 -0.534 1.00 0.00 C ATOM 4 O LEU A 1 -6.710 -10.922 0.298 1.00 0.00 O ATOM 5 CB LEU A 1 -7.252 -11.064 -2.652 1.00 0.00 C ATOM 6 CG LEU A 1 -6.523 -10.082 -3.605 1.00 0.00 C ATOM 7 CD1 LEU A 1 -5.515 -9.176 -2.885 1.00 0.00 C ATOM 8 CD2 LEU A 1 -5.847 -10.840 -4.756 1.00 0.00 C ATOM 0 H1 LEU A 1 -7.644 -13.504 -2.117 1.00 0.00 H new ATOM 0 H2 LEU A 1 -6.345 -13.894 -1.094 1.00 0.00 H new ATOM 0 H3 LEU A 1 -7.611 -12.916 -0.524 1.00 0.00 H new ATOM 0 HA LEU A 1 -5.441 -12.179 -2.443 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -7.904 -11.710 -3.240 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -7.892 -10.494 -1.978 1.00 0.00 H new ATOM 0 HG LEU A 1 -7.291 -9.425 -4.014 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -5.040 -8.513 -3.608 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -6.033 -8.581 -2.133 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -4.755 -9.790 -2.401 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -5.342 -10.131 -5.412 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -5.118 -11.542 -4.351 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -6.600 -11.386 -5.324 1.00 0.00 H new ATOM 22 N LYS A 2 -4.603 -10.945 -0.391 1.00 0.00 N ATOM 23 CA LYS A 2 -4.136 -10.243 0.838 1.00 0.00 C ATOM 24 C LYS A 2 -3.155 -9.116 0.502 1.00 0.00 C ATOM 25 O LYS A 2 -2.794 -8.934 -0.644 1.00 0.00 O ATOM 26 CB LYS A 2 -3.486 -11.287 1.739 1.00 0.00 C ATOM 27 CG LYS A 2 -2.392 -12.031 0.977 1.00 0.00 C ATOM 28 CD LYS A 2 -1.801 -13.081 1.915 1.00 0.00 C ATOM 29 CE LYS A 2 -0.811 -13.954 1.156 1.00 0.00 C ATOM 30 NZ LYS A 2 0.316 -13.126 0.646 1.00 0.00 N ATOM 0 H LYS A 2 -3.875 -11.177 -1.066 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.979 -9.773 1.345 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -3.063 -10.805 2.620 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.238 -11.993 2.092 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -2.802 -12.504 0.085 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -1.619 -11.338 0.644 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -1.302 -12.594 2.753 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -2.597 -13.697 2.333 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.429 -14.738 1.810 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -1.314 -14.449 0.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.728 -13.580 -0.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -0.035 -12.181 0.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.044 -13.038 1.384 1.00 0.00 H new ATOM 44 N CYS A 3 -2.752 -8.390 1.513 1.00 0.00 N ATOM 45 CA CYS A 3 -1.794 -7.262 1.302 1.00 0.00 C ATOM 46 C CYS A 3 -0.765 -7.265 2.427 1.00 0.00 C ATOM 47 O CYS A 3 -1.057 -7.674 3.529 1.00 0.00 O ATOM 48 CB CYS A 3 -2.549 -5.942 1.318 1.00 0.00 C ATOM 49 SG CYS A 3 -3.981 -5.766 0.230 1.00 0.00 S ATOM 0 H CYS A 3 -3.046 -8.530 2.480 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.294 -7.382 0.341 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.883 -5.761 2.340 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.842 -5.151 1.069 1.00 0.00 H new ATOM 54 N ASN A 4 0.408 -6.793 2.107 1.00 0.00 N ATOM 55 CA ASN A 4 1.525 -6.740 3.102 1.00 0.00 C ATOM 56 C ASN A 4 2.191 -5.364 3.054 1.00 0.00 C ATOM 57 O ASN A 4 1.898 -4.605 2.156 1.00 0.00 O ATOM 58 CB ASN A 4 2.544 -7.779 2.731 1.00 0.00 C ATOM 59 CG ASN A 4 3.292 -7.224 1.513 1.00 0.00 C ATOM 60 OD1 ASN A 4 2.612 -6.834 0.471 1.00 0.00 O flip ATOM 61 ND2 ASN A 4 4.503 -7.133 1.493 1.00 0.00 N flip ATOM 0 H ASN A 4 0.647 -6.435 1.182 1.00 0.00 H new ATOM 0 HA ASN A 4 1.135 -6.923 4.103 1.00 0.00 H new ATOM 0 HB2 ASN A 4 3.229 -7.965 3.558 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.064 -8.729 2.494 1.00 0.00 H new ATOM 0 HD21 ASN A 4 5.050 -7.433 2.300 1.00 0.00 H new ATOM 0 HD22 ASN A 4 4.973 -6.756 0.670 1.00 0.00 H new ATOM 68 N GLN A 5 3.056 -5.060 3.992 1.00 0.00 N ATOM 69 CA GLN A 5 3.699 -3.700 3.910 1.00 0.00 C ATOM 70 C GLN A 5 5.179 -3.644 3.435 1.00 0.00 C ATOM 71 O GLN A 5 5.477 -4.142 2.368 1.00 0.00 O ATOM 72 CB GLN A 5 3.535 -3.025 5.298 1.00 0.00 C ATOM 73 CG GLN A 5 4.128 -3.795 6.434 1.00 0.00 C ATOM 74 CD GLN A 5 3.720 -3.106 7.733 1.00 0.00 C ATOM 75 OE1 GLN A 5 4.240 -2.068 8.091 1.00 0.00 O ATOM 76 NE2 GLN A 5 2.790 -3.653 8.467 1.00 0.00 N ATOM 0 H GLN A 5 3.337 -5.654 4.772 1.00 0.00 H new ATOM 0 HA GLN A 5 3.180 -3.166 3.114 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.996 -2.038 5.265 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.473 -2.875 5.492 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.774 -4.826 6.422 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.214 -3.830 6.346 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.352 -4.524 8.169 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.501 -3.209 9.339 1.00 0.00 H new ATOM 85 N LEU A 6 6.062 -3.056 4.207 1.00 0.00 N ATOM 86 CA LEU A 6 7.521 -2.930 3.844 1.00 0.00 C ATOM 87 C LEU A 6 8.292 -4.194 3.389 1.00 0.00 C ATOM 88 O LEU A 6 8.150 -4.591 2.249 1.00 0.00 O ATOM 89 CB LEU A 6 8.241 -2.296 5.053 1.00 0.00 C ATOM 90 CG LEU A 6 7.915 -0.781 5.184 1.00 0.00 C ATOM 91 CD1 LEU A 6 6.426 -0.506 5.469 1.00 0.00 C ATOM 92 CD2 LEU A 6 8.733 -0.210 6.343 1.00 0.00 C ATOM 0 H LEU A 6 5.827 -2.641 5.109 1.00 0.00 H new ATOM 0 HA LEU A 6 7.524 -2.324 2.938 1.00 0.00 H new ATOM 0 HB2 LEU A 6 7.944 -2.813 5.966 1.00 0.00 H new ATOM 0 HB3 LEU A 6 9.318 -2.429 4.947 1.00 0.00 H new ATOM 0 HG LEU A 6 8.161 -0.312 4.231 1.00 0.00 H new ATOM 0 HD11 LEU A 6 6.263 0.569 5.549 1.00 0.00 H new ATOM 0 HD12 LEU A 6 5.820 -0.905 4.655 1.00 0.00 H new ATOM 0 HD13 LEU A 6 6.140 -0.987 6.404 1.00 0.00 H new ATOM 0 HD21 LEU A 6 8.518 0.853 6.451 1.00 0.00 H new ATOM 0 HD22 LEU A 6 8.470 -0.729 7.265 1.00 0.00 H new ATOM 0 HD23 LEU A 6 9.795 -0.347 6.141 1.00 0.00 H new ATOM 104 N ILE A 7 9.084 -4.796 4.252 1.00 0.00 N ATOM 105 CA ILE A 7 9.849 -6.028 3.862 1.00 0.00 C ATOM 106 C ILE A 7 9.690 -7.367 4.663 1.00 0.00 C ATOM 107 O ILE A 7 9.434 -8.364 4.016 1.00 0.00 O ATOM 108 CB ILE A 7 11.371 -5.649 3.795 1.00 0.00 C ATOM 109 CG1 ILE A 7 11.706 -4.158 4.126 1.00 0.00 C ATOM 110 CG2 ILE A 7 11.861 -5.936 2.373 1.00 0.00 C ATOM 111 CD1 ILE A 7 11.644 -3.798 5.614 1.00 0.00 C ATOM 0 H ILE A 7 9.233 -4.485 5.212 1.00 0.00 H new ATOM 0 HA ILE A 7 9.382 -6.299 2.915 1.00 0.00 H new ATOM 0 HB ILE A 7 11.866 -6.245 4.562 1.00 0.00 H new ATOM 0 HG12 ILE A 7 12.706 -3.934 3.754 1.00 0.00 H new ATOM 0 HG13 ILE A 7 11.013 -3.516 3.583 1.00 0.00 H new ATOM 0 HG21 ILE A 7 12.918 -5.682 2.294 1.00 0.00 H new ATOM 0 HG22 ILE A 7 11.724 -6.994 2.147 1.00 0.00 H new ATOM 0 HG23 ILE A 7 11.290 -5.337 1.664 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.891 -2.744 5.744 1.00 0.00 H new ATOM 0 HD12 ILE A 7 10.639 -3.984 5.992 1.00 0.00 H new ATOM 0 HD13 ILE A 7 12.358 -4.409 6.166 1.00 0.00 H new ATOM 123 N PRO A 8 9.819 -7.438 5.970 1.00 0.00 N ATOM 124 CA PRO A 8 9.670 -8.720 6.741 1.00 0.00 C ATOM 125 C PRO A 8 8.201 -9.187 6.811 1.00 0.00 C ATOM 126 O PRO A 8 7.356 -8.473 6.332 1.00 0.00 O ATOM 127 CB PRO A 8 10.275 -8.376 8.094 1.00 0.00 C ATOM 128 CG PRO A 8 9.854 -6.905 8.261 1.00 0.00 C ATOM 129 CD PRO A 8 10.126 -6.303 6.873 1.00 0.00 C ATOM 0 HA PRO A 8 10.169 -9.571 6.278 1.00 0.00 H new ATOM 0 HB2 PRO A 8 9.881 -9.007 8.891 1.00 0.00 H new ATOM 0 HB3 PRO A 8 11.359 -8.495 8.100 1.00 0.00 H new ATOM 0 HG2 PRO A 8 8.804 -6.816 8.540 1.00 0.00 H new ATOM 0 HG3 PRO A 8 10.434 -6.406 9.037 1.00 0.00 H new ATOM 0 HD2 PRO A 8 9.491 -5.440 6.672 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.158 -5.969 6.770 1.00 0.00 H new ATOM 137 N PRO A 9 7.899 -10.335 7.374 1.00 0.00 N ATOM 138 CA PRO A 9 6.492 -10.842 7.479 1.00 0.00 C ATOM 139 C PRO A 9 5.565 -9.757 8.059 1.00 0.00 C ATOM 140 O PRO A 9 5.889 -9.179 9.076 1.00 0.00 O ATOM 141 CB PRO A 9 6.610 -12.071 8.365 1.00 0.00 C ATOM 142 CG PRO A 9 8.035 -12.580 8.044 1.00 0.00 C ATOM 143 CD PRO A 9 8.874 -11.286 7.967 1.00 0.00 C ATOM 0 HA PRO A 9 6.044 -11.095 6.518 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.496 -11.823 9.420 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.850 -12.816 8.129 1.00 0.00 H new ATOM 0 HG2 PRO A 9 8.405 -13.252 8.819 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.062 -13.132 7.104 1.00 0.00 H new ATOM 0 HD2 PRO A 9 9.218 -10.961 8.949 1.00 0.00 H new ATOM 0 HD3 PRO A 9 9.759 -11.408 7.343 1.00 0.00 H new ATOM 151 N PHE A 10 4.450 -9.522 7.406 1.00 0.00 N ATOM 152 CA PHE A 10 3.473 -8.473 7.878 1.00 0.00 C ATOM 153 C PHE A 10 2.275 -8.242 6.928 1.00 0.00 C ATOM 154 O PHE A 10 2.221 -7.236 6.235 1.00 0.00 O ATOM 155 CB PHE A 10 4.202 -7.160 8.028 1.00 0.00 C ATOM 156 CG PHE A 10 5.038 -6.922 6.761 1.00 0.00 C ATOM 157 CD1 PHE A 10 4.840 -7.609 5.566 1.00 0.00 C ATOM 158 CD2 PHE A 10 6.028 -5.980 6.814 1.00 0.00 C ATOM 159 CE1 PHE A 10 5.608 -7.358 4.466 1.00 0.00 C ATOM 160 CE2 PHE A 10 6.796 -5.728 5.715 1.00 0.00 C ATOM 161 CZ PHE A 10 6.586 -6.418 4.536 1.00 0.00 C ATOM 0 H PHE A 10 4.168 -10.014 6.558 1.00 0.00 H new ATOM 0 HA PHE A 10 3.068 -8.842 8.820 1.00 0.00 H new ATOM 0 HB2 PHE A 10 3.491 -6.346 8.172 1.00 0.00 H new ATOM 0 HB3 PHE A 10 4.845 -7.181 8.908 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.062 -8.356 5.508 1.00 0.00 H new ATOM 0 HD2 PHE A 10 6.202 -5.434 7.729 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.440 -7.902 3.548 1.00 0.00 H new ATOM 0 HE2 PHE A 10 7.575 -4.982 5.767 1.00 0.00 H new ATOM 0 HZ PHE A 10 7.199 -6.210 3.671 1.00 0.00 H new ATOM 171 N TRP A 11 1.349 -9.160 6.921 1.00 0.00 N ATOM 172 CA TRP A 11 0.178 -8.987 6.017 1.00 0.00 C ATOM 173 C TRP A 11 -1.168 -9.238 6.697 1.00 0.00 C ATOM 174 O TRP A 11 -1.246 -9.657 7.834 1.00 0.00 O ATOM 175 CB TRP A 11 0.355 -9.944 4.850 1.00 0.00 C ATOM 176 CG TRP A 11 0.288 -11.358 5.407 1.00 0.00 C ATOM 177 CD1 TRP A 11 1.320 -12.029 5.970 1.00 0.00 C ATOM 178 CD2 TRP A 11 -0.804 -12.139 5.418 1.00 0.00 C ATOM 179 NE1 TRP A 11 0.772 -13.188 6.289 1.00 0.00 N ATOM 180 CE2 TRP A 11 -0.514 -13.352 5.995 1.00 0.00 C ATOM 181 CE3 TRP A 11 -2.068 -11.867 4.953 1.00 0.00 C ATOM 182 CZ2 TRP A 11 -1.514 -14.303 6.100 1.00 0.00 C ATOM 183 CZ3 TRP A 11 -3.061 -12.808 5.057 1.00 0.00 C ATOM 184 CH2 TRP A 11 -2.786 -14.029 5.630 1.00 0.00 C ATOM 0 H TRP A 11 1.350 -10.007 7.490 1.00 0.00 H new ATOM 0 HA TRP A 11 0.153 -7.947 5.693 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.424 -9.788 4.104 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.310 -9.772 4.354 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.337 -11.699 6.121 1.00 0.00 H new ATOM 0 HE1 TRP A 11 1.312 -13.925 6.741 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -2.281 -10.908 4.504 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.301 -15.261 6.550 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -4.054 -12.592 4.691 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -3.564 -14.774 5.713 1.00 0.00 H new ATOM 195 N LYS A 12 -2.193 -8.959 5.937 1.00 0.00 N ATOM 196 CA LYS A 12 -3.597 -9.134 6.406 1.00 0.00 C ATOM 197 C LYS A 12 -4.482 -9.578 5.241 1.00 0.00 C ATOM 198 O LYS A 12 -4.172 -9.343 4.091 1.00 0.00 O ATOM 199 CB LYS A 12 -4.111 -7.817 6.947 1.00 0.00 C ATOM 200 CG LYS A 12 -3.987 -6.770 5.826 1.00 0.00 C ATOM 201 CD LYS A 12 -4.286 -5.379 6.379 1.00 0.00 C ATOM 202 CE LYS A 12 -4.183 -4.373 5.226 1.00 0.00 C ATOM 203 NZ LYS A 12 -2.827 -4.433 4.604 1.00 0.00 N ATOM 0 H LYS A 12 -2.112 -8.607 4.983 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.623 -9.892 7.189 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.149 -7.914 7.267 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.535 -7.512 7.821 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.983 -6.795 5.403 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.679 -7.006 5.018 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.282 -5.351 6.820 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.580 -5.124 7.170 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.944 -4.590 4.476 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.377 -3.366 5.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.731 -3.668 3.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.102 -4.322 5.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.702 -5.351 4.131 1.00 0.00 H new ATOM 217 N THR A 13 -5.573 -10.207 5.577 1.00 0.00 N ATOM 218 CA THR A 13 -6.508 -10.685 4.516 1.00 0.00 C ATOM 219 C THR A 13 -7.427 -9.547 4.068 1.00 0.00 C ATOM 220 O THR A 13 -7.976 -8.832 4.882 1.00 0.00 O ATOM 221 CB THR A 13 -7.330 -11.846 5.080 1.00 0.00 C ATOM 222 OG1 THR A 13 -6.371 -12.862 5.327 1.00 0.00 O ATOM 223 CG2 THR A 13 -8.242 -12.443 4.002 1.00 0.00 C ATOM 0 H THR A 13 -5.859 -10.411 6.535 1.00 0.00 H new ATOM 0 HA THR A 13 -5.943 -11.022 3.647 1.00 0.00 H new ATOM 0 HB THR A 13 -7.919 -11.515 5.935 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.819 -13.652 5.696 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.816 -13.266 4.426 1.00 0.00 H new ATOM 0 HG22 THR A 13 -8.924 -11.675 3.637 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.635 -12.812 3.175 1.00 0.00 H new ATOM 231 N CYS A 14 -7.568 -9.411 2.776 1.00 0.00 N ATOM 232 CA CYS A 14 -8.439 -8.329 2.230 1.00 0.00 C ATOM 233 C CYS A 14 -9.900 -8.740 2.003 1.00 0.00 C ATOM 234 O CYS A 14 -10.176 -9.874 1.665 1.00 0.00 O ATOM 235 CB CYS A 14 -7.864 -7.864 0.915 1.00 0.00 C ATOM 236 SG CYS A 14 -6.165 -7.254 0.962 1.00 0.00 S ATOM 0 H CYS A 14 -7.119 -10.001 2.076 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.454 -7.541 2.983 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.912 -8.692 0.208 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.502 -7.072 0.522 1.00 0.00 H new ATOM 241 N PRO A 15 -10.803 -7.807 2.194 1.00 0.00 N ATOM 242 CA PRO A 15 -12.256 -8.037 2.013 1.00 0.00 C ATOM 243 C PRO A 15 -12.635 -8.062 0.525 1.00 0.00 C ATOM 244 O PRO A 15 -11.970 -7.472 -0.307 1.00 0.00 O ATOM 245 CB PRO A 15 -12.898 -6.901 2.785 1.00 0.00 C ATOM 246 CG PRO A 15 -11.915 -5.741 2.521 1.00 0.00 C ATOM 247 CD PRO A 15 -10.524 -6.408 2.622 1.00 0.00 C ATOM 0 HA PRO A 15 -12.594 -9.006 2.381 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -13.901 -6.677 2.423 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -12.986 -7.128 3.847 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -12.075 -5.296 1.539 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -12.031 -4.943 3.255 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -9.794 -5.924 1.973 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -10.127 -6.366 3.636 1.00 0.00 H new ATOM 255 N LYS A 16 -13.709 -8.752 0.248 1.00 0.00 N ATOM 256 CA LYS A 16 -14.202 -8.869 -1.155 1.00 0.00 C ATOM 257 C LYS A 16 -14.333 -7.485 -1.789 1.00 0.00 C ATOM 258 O LYS A 16 -14.724 -6.535 -1.141 1.00 0.00 O ATOM 259 CB LYS A 16 -15.560 -9.574 -1.130 1.00 0.00 C ATOM 260 CG LYS A 16 -16.073 -9.760 -2.569 1.00 0.00 C ATOM 261 CD LYS A 16 -17.468 -10.408 -2.552 1.00 0.00 C ATOM 262 CE LYS A 16 -17.397 -11.822 -1.960 1.00 0.00 C ATOM 263 NZ LYS A 16 -18.745 -12.454 -2.021 1.00 0.00 N ATOM 0 H LYS A 16 -14.272 -9.245 0.942 1.00 0.00 H new ATOM 0 HA LYS A 16 -13.495 -9.445 -1.751 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -15.469 -10.542 -0.638 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -16.274 -8.988 -0.552 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -16.117 -8.796 -3.075 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -15.380 -10.384 -3.133 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -18.153 -9.796 -1.965 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -17.868 -10.451 -3.565 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -16.676 -12.424 -2.513 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -17.050 -11.779 -0.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -18.698 -13.412 -1.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -19.421 -11.883 -1.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -19.058 -12.508 -3.011 1.00 0.00 H new ATOM 277 N GLY A 17 -14.002 -7.411 -3.049 1.00 0.00 N ATOM 278 CA GLY A 17 -14.090 -6.109 -3.764 1.00 0.00 C ATOM 279 C GLY A 17 -12.727 -5.431 -3.694 1.00 0.00 C ATOM 280 O GLY A 17 -12.209 -4.973 -4.694 1.00 0.00 O ATOM 0 H GLY A 17 -13.675 -8.196 -3.613 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -14.383 -6.265 -4.802 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -14.852 -5.477 -3.309 1.00 0.00 H new ATOM 284 N LYS A 18 -12.180 -5.382 -2.508 1.00 0.00 N ATOM 285 CA LYS A 18 -10.863 -4.758 -2.313 1.00 0.00 C ATOM 286 C LYS A 18 -9.794 -5.808 -2.562 1.00 0.00 C ATOM 287 O LYS A 18 -8.986 -6.114 -1.710 1.00 0.00 O ATOM 288 CB LYS A 18 -10.765 -4.256 -0.891 1.00 0.00 C ATOM 289 CG LYS A 18 -11.824 -3.189 -0.679 1.00 0.00 C ATOM 290 CD LYS A 18 -13.241 -3.725 -0.667 1.00 0.00 C ATOM 291 CE LYS A 18 -14.158 -2.751 0.070 1.00 0.00 C ATOM 292 NZ LYS A 18 -13.771 -2.680 1.508 1.00 0.00 N ATOM 0 H LYS A 18 -12.606 -5.757 -1.661 1.00 0.00 H new ATOM 0 HA LYS A 18 -10.727 -3.923 -3.000 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.910 -5.077 -0.189 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.773 -3.847 -0.702 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.630 -2.681 0.266 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.735 -2.441 -1.467 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -13.594 -3.868 -1.688 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -13.266 -4.700 -0.181 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -14.092 -1.762 -0.383 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -15.195 -3.074 -0.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -14.617 -2.503 2.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -13.337 -3.580 1.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -13.089 -1.907 1.646 1.00 0.00 H new ATOM 306 N ASN A 19 -9.828 -6.328 -3.754 1.00 0.00 N ATOM 307 CA ASN A 19 -8.849 -7.368 -4.140 1.00 0.00 C ATOM 308 C ASN A 19 -7.553 -6.706 -4.612 1.00 0.00 C ATOM 309 O ASN A 19 -6.698 -7.343 -5.194 1.00 0.00 O ATOM 310 CB ASN A 19 -9.494 -8.195 -5.242 1.00 0.00 C ATOM 311 CG ASN A 19 -10.908 -8.574 -4.776 1.00 0.00 C ATOM 312 OD1 ASN A 19 -11.136 -8.780 -3.507 1.00 0.00 O flip ATOM 313 ND2 ASN A 19 -11.822 -8.684 -5.569 1.00 0.00 N flip ATOM 0 H ASN A 19 -10.498 -6.073 -4.480 1.00 0.00 H new ATOM 0 HA ASN A 19 -8.589 -8.012 -3.300 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -9.537 -7.627 -6.171 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.905 -9.090 -5.443 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -11.657 -8.526 -6.563 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -12.755 -8.935 -5.241 1.00 0.00 H new ATOM 320 N LEU A 20 -7.453 -5.431 -4.342 1.00 0.00 N ATOM 321 CA LEU A 20 -6.244 -4.670 -4.744 1.00 0.00 C ATOM 322 C LEU A 20 -5.523 -4.242 -3.467 1.00 0.00 C ATOM 323 O LEU A 20 -6.054 -4.392 -2.384 1.00 0.00 O ATOM 324 CB LEU A 20 -6.660 -3.432 -5.562 1.00 0.00 C ATOM 325 CG LEU A 20 -7.378 -3.780 -6.909 1.00 0.00 C ATOM 326 CD1 LEU A 20 -6.593 -4.808 -7.713 1.00 0.00 C ATOM 327 CD2 LEU A 20 -8.829 -4.260 -6.721 1.00 0.00 C ATOM 0 H LEU A 20 -8.165 -4.885 -3.857 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.587 -5.282 -5.362 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -7.323 -2.813 -4.957 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.774 -2.835 -5.777 1.00 0.00 H new ATOM 0 HG LEU A 20 -7.417 -2.844 -7.466 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -7.122 -5.025 -8.641 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.604 -4.412 -7.943 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -6.491 -5.724 -7.131 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -9.267 -4.484 -7.694 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -8.838 -5.158 -6.104 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -9.410 -3.478 -6.232 1.00 0.00 H new ATOM 339 N CYS A 21 -4.337 -3.719 -3.621 1.00 0.00 N ATOM 340 CA CYS A 21 -3.561 -3.276 -2.426 1.00 0.00 C ATOM 341 C CYS A 21 -2.735 -2.044 -2.752 1.00 0.00 C ATOM 342 O CYS A 21 -2.685 -1.614 -3.885 1.00 0.00 O ATOM 343 CB CYS A 21 -2.599 -4.364 -1.989 1.00 0.00 C ATOM 344 SG CYS A 21 -3.254 -6.009 -1.636 1.00 0.00 S ATOM 0 H CYS A 21 -3.873 -3.579 -4.518 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.277 -3.055 -1.635 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.843 -4.469 -2.767 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.087 -4.013 -1.093 1.00 0.00 H new ATOM 349 N TYR A 22 -2.111 -1.505 -1.739 1.00 0.00 N ATOM 350 CA TYR A 22 -1.273 -0.301 -1.973 1.00 0.00 C ATOM 351 C TYR A 22 -0.258 -0.137 -0.866 1.00 0.00 C ATOM 352 O TYR A 22 -0.363 -0.751 0.175 1.00 0.00 O ATOM 353 CB TYR A 22 -2.099 0.974 -1.987 1.00 0.00 C ATOM 354 CG TYR A 22 -2.538 1.282 -0.550 1.00 0.00 C ATOM 355 CD1 TYR A 22 -1.759 2.044 0.300 1.00 0.00 C ATOM 356 CD2 TYR A 22 -3.729 0.789 -0.089 1.00 0.00 C ATOM 357 CE1 TYR A 22 -2.173 2.307 1.592 1.00 0.00 C ATOM 358 CE2 TYR A 22 -4.145 1.050 1.200 1.00 0.00 C ATOM 359 CZ TYR A 22 -3.370 1.810 2.049 1.00 0.00 C ATOM 360 OH TYR A 22 -3.786 2.069 3.337 1.00 0.00 O ATOM 0 H TYR A 22 -2.145 -1.841 -0.777 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.794 -0.452 -2.941 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.514 1.801 -2.390 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -2.969 0.855 -2.632 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -0.816 2.438 -0.049 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.348 0.190 -0.740 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.554 2.905 2.245 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -5.088 0.655 1.548 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.336 1.456 3.956 1.00 0.00 H new ATOM 370 N LYS A 23 0.700 0.701 -1.141 1.00 0.00 N ATOM 371 CA LYS A 23 1.756 0.966 -0.133 1.00 0.00 C ATOM 372 C LYS A 23 1.881 2.487 -0.133 1.00 0.00 C ATOM 373 O LYS A 23 2.323 3.071 -1.102 1.00 0.00 O ATOM 374 CB LYS A 23 3.087 0.348 -0.546 1.00 0.00 C ATOM 375 CG LYS A 23 3.948 0.363 0.717 1.00 0.00 C ATOM 376 CD LYS A 23 5.363 -0.104 0.407 1.00 0.00 C ATOM 377 CE LYS A 23 6.111 -0.236 1.739 1.00 0.00 C ATOM 378 NZ LYS A 23 5.993 1.023 2.531 1.00 0.00 N ATOM 0 H LYS A 23 0.796 1.212 -2.019 1.00 0.00 H new ATOM 0 HA LYS A 23 1.507 0.543 0.840 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.951 -0.668 -0.917 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.554 0.920 -1.347 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.975 1.370 1.133 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.504 -0.283 1.474 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.344 -1.059 -0.118 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.867 0.609 -0.246 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.705 -1.071 2.310 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.162 -0.458 1.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.799 1.099 3.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.991 1.839 1.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.107 1.009 3.075 1.00 0.00 H new ATOM 392 N MET A 24 1.497 3.108 0.947 1.00 0.00 N ATOM 393 CA MET A 24 1.601 4.593 0.980 1.00 0.00 C ATOM 394 C MET A 24 2.984 5.042 1.400 1.00 0.00 C ATOM 395 O MET A 24 3.472 4.706 2.461 1.00 0.00 O ATOM 396 CB MET A 24 0.587 5.167 1.967 1.00 0.00 C ATOM 397 CG MET A 24 -0.770 5.317 1.291 1.00 0.00 C ATOM 398 SD MET A 24 -2.182 5.743 2.342 1.00 0.00 S ATOM 399 CE MET A 24 -2.065 7.541 2.173 1.00 0.00 C ATOM 0 H MET A 24 1.125 2.666 1.788 1.00 0.00 H new ATOM 0 HA MET A 24 1.400 4.956 -0.028 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.500 4.512 2.834 1.00 0.00 H new ATOM 0 HB3 MET A 24 0.930 6.135 2.332 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.680 6.083 0.521 1.00 0.00 H new ATOM 0 HG3 MET A 24 -0.999 4.380 0.783 1.00 0.00 H new ATOM 0 HE1 MET A 24 -2.438 8.017 3.080 1.00 0.00 H new ATOM 0 HE2 MET A 24 -1.024 7.825 2.016 1.00 0.00 H new ATOM 0 HE3 MET A 24 -2.662 7.866 1.321 1.00 0.00 H new ATOM 409 N THR A 25 3.570 5.803 0.516 1.00 0.00 N ATOM 410 CA THR A 25 4.927 6.318 0.801 1.00 0.00 C ATOM 411 C THR A 25 4.902 7.819 0.632 1.00 0.00 C ATOM 412 O THR A 25 4.220 8.339 -0.226 1.00 0.00 O ATOM 413 CB THR A 25 5.949 5.767 -0.167 1.00 0.00 C ATOM 414 OG1 THR A 25 5.756 6.493 -1.370 1.00 0.00 O ATOM 415 CG2 THR A 25 5.620 4.327 -0.608 1.00 0.00 C ATOM 0 H THR A 25 3.169 6.084 -0.379 1.00 0.00 H new ATOM 0 HA THR A 25 5.203 6.017 1.812 1.00 0.00 H new ATOM 0 HB THR A 25 6.930 5.822 0.305 1.00 0.00 H new ATOM 0 HG1 THR A 25 4.842 6.352 -1.694 1.00 0.00 H new ATOM 0 HG21 THR A 25 6.383 3.976 -1.303 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.597 3.675 0.265 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.647 4.310 -1.099 1.00 0.00 H new ATOM 423 N MET A 26 5.651 8.474 1.468 1.00 0.00 N ATOM 424 CA MET A 26 5.689 9.972 1.370 1.00 0.00 C ATOM 425 C MET A 26 7.098 10.566 1.568 1.00 0.00 C ATOM 426 O MET A 26 7.682 10.549 2.644 1.00 0.00 O ATOM 427 CB MET A 26 4.751 10.567 2.417 1.00 0.00 C ATOM 428 CG MET A 26 3.472 9.723 2.520 1.00 0.00 C ATOM 429 SD MET A 26 2.227 10.220 3.737 1.00 0.00 S ATOM 430 CE MET A 26 1.148 11.168 2.637 1.00 0.00 C ATOM 0 H MET A 26 6.228 8.059 2.200 1.00 0.00 H new ATOM 0 HA MET A 26 5.374 10.228 0.358 1.00 0.00 H new ATOM 0 HB2 MET A 26 5.251 10.604 3.385 1.00 0.00 H new ATOM 0 HB3 MET A 26 4.498 11.593 2.149 1.00 0.00 H new ATOM 0 HG2 MET A 26 2.997 9.715 1.539 1.00 0.00 H new ATOM 0 HG3 MET A 26 3.765 8.697 2.741 1.00 0.00 H new ATOM 0 HE1 MET A 26 0.208 11.383 3.146 1.00 0.00 H new ATOM 0 HE2 MET A 26 1.637 12.104 2.366 1.00 0.00 H new ATOM 0 HE3 MET A 26 0.948 10.589 1.736 1.00 0.00 H new ATOM 440 N ARG A 27 7.588 11.082 0.467 1.00 0.00 N ATOM 441 CA ARG A 27 8.927 11.703 0.440 1.00 0.00 C ATOM 442 C ARG A 27 8.847 13.141 0.936 1.00 0.00 C ATOM 443 O ARG A 27 9.856 13.791 1.125 1.00 0.00 O ATOM 444 CB ARG A 27 9.465 11.691 -0.985 1.00 0.00 C ATOM 445 CG ARG A 27 9.232 10.306 -1.593 1.00 0.00 C ATOM 446 CD ARG A 27 10.094 10.171 -2.852 1.00 0.00 C ATOM 447 NE ARG A 27 10.020 11.436 -3.640 1.00 0.00 N ATOM 448 CZ ARG A 27 8.952 11.761 -4.318 1.00 0.00 C ATOM 449 NH1 ARG A 27 7.907 10.977 -4.325 1.00 0.00 N ATOM 450 NH2 ARG A 27 8.977 12.887 -4.978 1.00 0.00 N ATOM 0 H ARG A 27 7.097 11.094 -0.427 1.00 0.00 H new ATOM 0 HA ARG A 27 9.593 11.136 1.090 1.00 0.00 H new ATOM 0 HB2 ARG A 27 8.965 12.454 -1.583 1.00 0.00 H new ATOM 0 HB3 ARG A 27 10.529 11.930 -0.988 1.00 0.00 H new ATOM 0 HG2 ARG A 27 9.490 9.529 -0.873 1.00 0.00 H new ATOM 0 HG3 ARG A 27 8.179 10.174 -1.840 1.00 0.00 H new ATOM 0 HD2 ARG A 27 11.128 9.960 -2.578 1.00 0.00 H new ATOM 0 HD3 ARG A 27 9.747 9.332 -3.456 1.00 0.00 H new ATOM 0 HE ARG A 27 10.824 12.063 -3.649 1.00 0.00 H new ATOM 0 HH11 ARG A 27 7.921 10.104 -3.798 1.00 0.00 H new ATOM 0 HH12 ARG A 27 7.077 11.238 -4.857 1.00 0.00 H new ATOM 0 HH21 ARG A 27 9.810 13.475 -4.951 1.00 0.00 H new ATOM 0 HH22 ARG A 27 8.164 13.178 -5.520 1.00 0.00 H new ATOM 464 N ALA A 28 7.639 13.597 1.133 1.00 0.00 N ATOM 465 CA ALA A 28 7.434 14.989 1.618 1.00 0.00 C ATOM 466 C ALA A 28 8.185 15.222 2.925 1.00 0.00 C ATOM 467 O ALA A 28 8.577 16.329 3.239 1.00 0.00 O ATOM 468 CB ALA A 28 5.941 15.222 1.840 1.00 0.00 C ATOM 0 H ALA A 28 6.784 13.063 0.978 1.00 0.00 H new ATOM 0 HA ALA A 28 7.818 15.684 0.871 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.781 16.240 2.196 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.407 15.077 0.901 1.00 0.00 H new ATOM 0 HB3 ALA A 28 5.569 14.516 2.582 1.00 0.00 H new ATOM 474 N ALA A 29 8.365 14.153 3.648 1.00 0.00 N ATOM 475 CA ALA A 29 9.081 14.238 4.948 1.00 0.00 C ATOM 476 C ALA A 29 9.510 12.770 5.194 1.00 0.00 C ATOM 477 O ALA A 29 9.650 12.070 4.212 1.00 0.00 O ATOM 478 CB ALA A 29 8.045 14.819 5.924 1.00 0.00 C ATOM 0 H ALA A 29 8.045 13.219 3.392 1.00 0.00 H new ATOM 0 HA ALA A 29 9.966 14.869 5.029 1.00 0.00 H new ATOM 0 HB1 ALA A 29 8.492 14.916 6.914 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.724 15.800 5.573 1.00 0.00 H new ATOM 0 HB3 ALA A 29 7.183 14.154 5.979 1.00 0.00 H new ATOM 484 N PRO A 30 9.712 12.292 6.403 1.00 0.00 N ATOM 485 CA PRO A 30 10.127 10.881 6.649 1.00 0.00 C ATOM 486 C PRO A 30 8.928 9.936 6.499 1.00 0.00 C ATOM 487 O PRO A 30 9.011 8.754 6.759 1.00 0.00 O ATOM 488 CB PRO A 30 10.691 10.907 8.044 1.00 0.00 C ATOM 489 CG PRO A 30 9.703 11.869 8.707 1.00 0.00 C ATOM 490 CD PRO A 30 9.577 13.013 7.695 1.00 0.00 C ATOM 0 HA PRO A 30 10.862 10.508 5.936 1.00 0.00 H new ATOM 0 HB2 PRO A 30 10.693 9.923 8.512 1.00 0.00 H new ATOM 0 HB3 PRO A 30 11.716 11.276 8.073 1.00 0.00 H new ATOM 0 HG2 PRO A 30 8.741 11.391 8.893 1.00 0.00 H new ATOM 0 HG3 PRO A 30 10.073 12.224 9.669 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.620 13.528 7.778 1.00 0.00 H new ATOM 0 HD3 PRO A 30 10.356 13.764 7.828 1.00 0.00 H new ATOM 498 N MET A 31 7.839 10.513 6.080 1.00 0.00 N ATOM 499 CA MET A 31 6.581 9.749 5.881 1.00 0.00 C ATOM 500 C MET A 31 6.601 8.822 4.656 1.00 0.00 C ATOM 501 O MET A 31 5.559 8.354 4.248 1.00 0.00 O ATOM 502 CB MET A 31 5.438 10.770 5.788 1.00 0.00 C ATOM 503 CG MET A 31 5.268 11.454 7.146 1.00 0.00 C ATOM 504 SD MET A 31 3.836 12.545 7.340 1.00 0.00 S ATOM 505 CE MET A 31 4.574 14.051 6.662 1.00 0.00 C ATOM 0 H MET A 31 7.768 11.507 5.862 1.00 0.00 H new ATOM 0 HA MET A 31 6.446 9.076 6.727 1.00 0.00 H new ATOM 0 HB2 MET A 31 5.657 11.510 5.018 1.00 0.00 H new ATOM 0 HB3 MET A 31 4.512 10.273 5.498 1.00 0.00 H new ATOM 0 HG2 MET A 31 5.211 10.680 7.911 1.00 0.00 H new ATOM 0 HG3 MET A 31 6.167 12.036 7.348 1.00 0.00 H new ATOM 0 HE1 MET A 31 3.814 14.829 6.592 1.00 0.00 H new ATOM 0 HE2 MET A 31 5.379 14.388 7.315 1.00 0.00 H new ATOM 0 HE3 MET A 31 4.975 13.845 5.670 1.00 0.00 H new ATOM 515 N VAL A 32 7.789 8.620 4.133 1.00 0.00 N ATOM 516 CA VAL A 32 8.195 7.790 2.983 1.00 0.00 C ATOM 517 C VAL A 32 7.556 6.377 3.047 1.00 0.00 C ATOM 518 O VAL A 32 6.567 6.228 3.721 1.00 0.00 O ATOM 519 CB VAL A 32 9.700 7.834 3.130 1.00 0.00 C ATOM 520 CG1 VAL A 32 10.337 9.222 3.285 1.00 0.00 C ATOM 521 CG2 VAL A 32 10.192 6.903 4.254 1.00 0.00 C ATOM 0 H VAL A 32 8.602 9.082 4.541 1.00 0.00 H new ATOM 0 HA VAL A 32 7.866 8.131 2.001 1.00 0.00 H new ATOM 0 HB VAL A 32 10.044 7.476 2.160 1.00 0.00 H new ATOM 0 HG11 VAL A 32 11.418 9.118 3.381 1.00 0.00 H new ATOM 0 HG12 VAL A 32 10.108 9.828 2.408 1.00 0.00 H new ATOM 0 HG13 VAL A 32 9.939 9.708 4.176 1.00 0.00 H new ATOM 0 HG21 VAL A 32 11.278 6.963 4.327 1.00 0.00 H new ATOM 0 HG22 VAL A 32 9.747 7.209 5.201 1.00 0.00 H new ATOM 0 HG23 VAL A 32 9.900 5.877 4.030 1.00 0.00 H new ATOM 531 N PRO A 33 8.055 5.373 2.367 1.00 0.00 N ATOM 532 CA PRO A 33 7.450 4.011 2.431 1.00 0.00 C ATOM 533 C PRO A 33 7.208 3.563 3.882 1.00 0.00 C ATOM 534 O PRO A 33 8.123 3.127 4.553 1.00 0.00 O ATOM 535 CB PRO A 33 8.451 3.137 1.677 1.00 0.00 C ATOM 536 CG PRO A 33 9.054 4.119 0.647 1.00 0.00 C ATOM 537 CD PRO A 33 9.221 5.423 1.450 1.00 0.00 C ATOM 0 HA PRO A 33 6.458 3.956 1.984 1.00 0.00 H new ATOM 0 HB2 PRO A 33 9.213 2.729 2.341 1.00 0.00 H new ATOM 0 HB3 PRO A 33 7.964 2.291 1.192 1.00 0.00 H new ATOM 0 HG2 PRO A 33 10.008 3.760 0.261 1.00 0.00 H new ATOM 0 HG3 PRO A 33 8.395 4.257 -0.210 1.00 0.00 H new ATOM 0 HD2 PRO A 33 10.166 5.450 1.993 1.00 0.00 H new ATOM 0 HD3 PRO A 33 9.197 6.303 0.808 1.00 0.00 H new ATOM 545 N VAL A 34 5.980 3.680 4.330 1.00 0.00 N ATOM 546 CA VAL A 34 5.666 3.268 5.734 1.00 0.00 C ATOM 547 C VAL A 34 4.287 2.615 5.894 1.00 0.00 C ATOM 548 O VAL A 34 4.111 1.786 6.764 1.00 0.00 O ATOM 549 CB VAL A 34 5.719 4.495 6.676 1.00 0.00 C ATOM 550 CG1 VAL A 34 7.128 5.106 6.717 1.00 0.00 C ATOM 551 CG2 VAL A 34 4.696 5.560 6.242 1.00 0.00 C ATOM 0 H VAL A 34 5.191 4.038 3.792 1.00 0.00 H new ATOM 0 HA VAL A 34 6.422 2.527 5.994 1.00 0.00 H new ATOM 0 HB VAL A 34 5.466 4.150 7.679 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.132 5.966 7.387 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.837 4.361 7.078 1.00 0.00 H new ATOM 0 HG13 VAL A 34 7.415 5.425 5.715 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.750 6.413 6.918 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.919 5.887 5.226 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.693 5.135 6.274 1.00 0.00 H new ATOM 561 N LYS A 35 3.350 2.992 5.064 1.00 0.00 N ATOM 562 CA LYS A 35 1.980 2.395 5.175 1.00 0.00 C ATOM 563 C LYS A 35 1.585 1.472 4.033 1.00 0.00 C ATOM 564 O LYS A 35 2.299 1.316 3.064 1.00 0.00 O ATOM 565 CB LYS A 35 0.942 3.519 5.260 1.00 0.00 C ATOM 566 CG LYS A 35 0.316 3.579 6.660 1.00 0.00 C ATOM 567 CD LYS A 35 1.351 3.955 7.736 1.00 0.00 C ATOM 568 CE LYS A 35 0.652 4.002 9.098 1.00 0.00 C ATOM 569 NZ LYS A 35 0.098 2.661 9.437 1.00 0.00 N ATOM 0 H LYS A 35 3.469 3.680 4.320 1.00 0.00 H new ATOM 0 HA LYS A 35 2.007 1.781 6.075 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.413 4.474 5.026 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.163 3.358 4.515 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.494 4.309 6.665 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.125 2.612 6.902 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.161 3.225 7.752 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.798 4.922 7.508 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.358 4.317 9.867 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.149 4.741 9.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.323 2.433 10.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.934 2.669 9.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.518 1.944 8.812 1.00 0.00 H new ATOM 583 N ARG A 36 0.428 0.889 4.213 1.00 0.00 N ATOM 584 CA ARG A 36 -0.126 -0.052 3.200 1.00 0.00 C ATOM 585 C ARG A 36 -1.572 -0.388 3.569 1.00 0.00 C ATOM 586 O ARG A 36 -2.041 -0.041 4.635 1.00 0.00 O ATOM 587 CB ARG A 36 0.684 -1.352 3.180 1.00 0.00 C ATOM 588 CG ARG A 36 0.281 -2.273 4.356 1.00 0.00 C ATOM 589 CD ARG A 36 0.508 -1.583 5.721 1.00 0.00 C ATOM 590 NE ARG A 36 0.331 -2.614 6.784 1.00 0.00 N ATOM 591 CZ ARG A 36 -0.864 -3.004 7.139 1.00 0.00 C ATOM 592 NH1 ARG A 36 -1.917 -2.490 6.564 1.00 0.00 N ATOM 593 NH2 ARG A 36 -0.966 -3.910 8.073 1.00 0.00 N ATOM 0 H ARG A 36 -0.163 1.029 5.032 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.078 0.420 2.219 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.523 -1.871 2.235 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.748 -1.123 3.241 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.768 -2.551 4.258 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.861 -3.195 4.312 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.507 -1.151 5.770 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -0.200 -0.766 5.859 1.00 0.00 H new ATOM 0 HE ARG A 36 1.150 -3.018 7.238 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.807 -1.783 5.837 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.850 -2.795 6.842 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.126 -4.294 8.505 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.886 -4.234 8.371 1.00 0.00 H new ATOM 607 N GLY A 37 -2.262 -1.051 2.683 1.00 0.00 N ATOM 608 CA GLY A 37 -3.669 -1.401 3.015 1.00 0.00 C ATOM 609 C GLY A 37 -4.372 -2.097 1.854 1.00 0.00 C ATOM 610 O GLY A 37 -3.872 -2.131 0.745 1.00 0.00 O ATOM 0 H GLY A 37 -1.925 -1.358 1.770 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.685 -2.050 3.890 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.215 -0.496 3.280 1.00 0.00 H new ATOM 614 N CYS A 38 -5.522 -2.637 2.161 1.00 0.00 N ATOM 615 CA CYS A 38 -6.320 -3.343 1.122 1.00 0.00 C ATOM 616 C CYS A 38 -7.320 -2.340 0.563 1.00 0.00 C ATOM 617 O CYS A 38 -8.118 -1.785 1.293 1.00 0.00 O ATOM 618 CB CYS A 38 -7.102 -4.493 1.716 1.00 0.00 C ATOM 619 SG CYS A 38 -6.217 -5.891 2.450 1.00 0.00 S ATOM 0 H CYS A 38 -5.942 -2.618 3.090 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.648 -3.736 0.359 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.755 -4.081 2.485 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -7.745 -4.890 0.931 1.00 0.00 H new ATOM 624 N ILE A 39 -7.247 -2.132 -0.718 1.00 0.00 N ATOM 625 CA ILE A 39 -8.174 -1.169 -1.376 1.00 0.00 C ATOM 626 C ILE A 39 -8.789 -1.770 -2.634 1.00 0.00 C ATOM 627 O ILE A 39 -8.761 -2.958 -2.882 1.00 0.00 O ATOM 628 CB ILE A 39 -7.395 0.096 -1.754 1.00 0.00 C ATOM 629 CG1 ILE A 39 -6.277 -0.356 -2.673 1.00 0.00 C ATOM 630 CG2 ILE A 39 -6.878 0.700 -0.515 1.00 0.00 C ATOM 631 CD1 ILE A 39 -5.574 0.850 -3.293 1.00 0.00 C ATOM 0 H ILE A 39 -6.583 -2.589 -1.343 1.00 0.00 H new ATOM 0 HA ILE A 39 -8.977 -0.931 -0.679 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.004 0.845 -2.260 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -5.559 -0.955 -2.114 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -6.680 -0.994 -3.460 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -6.319 1.604 -0.757 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -7.711 0.953 0.141 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -6.221 -0.009 -0.011 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -4.774 0.507 -3.950 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.292 1.433 -3.870 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.153 1.472 -2.503 1.00 0.00 H new ATOM 643 N ASP A 40 -9.299 -0.838 -3.379 1.00 0.00 N ATOM 644 CA ASP A 40 -9.978 -1.055 -4.668 1.00 0.00 C ATOM 645 C ASP A 40 -8.976 -0.411 -5.608 1.00 0.00 C ATOM 646 O ASP A 40 -8.336 -1.079 -6.391 1.00 0.00 O ATOM 647 CB ASP A 40 -11.311 -0.317 -4.675 1.00 0.00 C ATOM 648 CG ASP A 40 -11.928 -0.457 -6.065 1.00 0.00 C ATOM 649 OD1 ASP A 40 -11.843 -1.555 -6.590 1.00 0.00 O ATOM 650 OD2 ASP A 40 -12.448 0.548 -6.521 1.00 0.00 O ATOM 0 H ASP A 40 -9.264 0.146 -3.114 1.00 0.00 H new ATOM 0 HA ASP A 40 -10.219 -2.089 -4.914 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -11.979 -0.731 -3.920 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -11.164 0.735 -4.429 1.00 0.00 H new ATOM 655 N VAL A 41 -8.862 0.888 -5.511 1.00 0.00 N ATOM 656 CA VAL A 41 -7.880 1.580 -6.400 1.00 0.00 C ATOM 657 C VAL A 41 -7.255 2.782 -5.691 1.00 0.00 C ATOM 658 O VAL A 41 -7.850 3.431 -4.854 1.00 0.00 O ATOM 659 CB VAL A 41 -8.539 2.080 -7.693 1.00 0.00 C ATOM 660 CG1 VAL A 41 -7.388 2.510 -8.630 1.00 0.00 C ATOM 661 CG2 VAL A 41 -9.323 0.959 -8.367 1.00 0.00 C ATOM 0 H VAL A 41 -9.389 1.486 -4.875 1.00 0.00 H new ATOM 0 HA VAL A 41 -7.113 0.845 -6.645 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.228 2.897 -7.478 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -7.801 2.876 -9.570 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -6.809 3.302 -8.155 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -6.741 1.655 -8.827 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -9.782 1.335 -9.281 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -8.648 0.138 -8.610 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -10.100 0.601 -7.691 1.00 0.00 H new ATOM 671 N CYS A 42 -6.037 3.005 -6.093 1.00 0.00 N ATOM 672 CA CYS A 42 -5.178 4.105 -5.575 1.00 0.00 C ATOM 673 C CYS A 42 -5.839 5.490 -5.471 1.00 0.00 C ATOM 674 O CYS A 42 -6.400 5.967 -6.438 1.00 0.00 O ATOM 675 CB CYS A 42 -3.976 4.204 -6.487 1.00 0.00 C ATOM 676 SG CYS A 42 -2.374 4.190 -5.664 1.00 0.00 S ATOM 0 H CYS A 42 -5.577 2.434 -6.802 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.931 3.841 -4.547 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -4.009 3.375 -7.194 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -4.058 5.122 -7.069 1.00 0.00 H new ATOM 681 N PRO A 43 -5.766 6.106 -4.315 1.00 0.00 N ATOM 682 CA PRO A 43 -6.357 7.448 -4.098 1.00 0.00 C ATOM 683 C PRO A 43 -5.461 8.509 -4.771 1.00 0.00 C ATOM 684 O PRO A 43 -4.610 8.178 -5.573 1.00 0.00 O ATOM 685 CB PRO A 43 -6.446 7.550 -2.580 1.00 0.00 C ATOM 686 CG PRO A 43 -5.212 6.761 -2.108 1.00 0.00 C ATOM 687 CD PRO A 43 -5.120 5.572 -3.086 1.00 0.00 C ATOM 0 HA PRO A 43 -7.340 7.609 -4.540 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -6.416 8.586 -2.243 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.371 7.117 -2.200 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.311 7.374 -2.142 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -5.327 6.421 -1.079 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -4.087 5.277 -3.268 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.640 4.693 -2.705 1.00 0.00 H new ATOM 695 N LYS A 44 -5.660 9.756 -4.438 1.00 0.00 N ATOM 696 CA LYS A 44 -4.828 10.830 -5.063 1.00 0.00 C ATOM 697 C LYS A 44 -3.418 11.033 -4.486 1.00 0.00 C ATOM 698 O LYS A 44 -3.252 11.499 -3.376 1.00 0.00 O ATOM 699 CB LYS A 44 -5.613 12.145 -4.959 1.00 0.00 C ATOM 700 CG LYS A 44 -4.820 13.320 -5.570 1.00 0.00 C ATOM 701 CD LYS A 44 -4.378 13.082 -7.036 1.00 0.00 C ATOM 702 CE LYS A 44 -5.581 12.892 -7.984 1.00 0.00 C ATOM 703 NZ LYS A 44 -6.113 11.500 -7.924 1.00 0.00 N ATOM 0 H LYS A 44 -6.356 10.078 -3.766 1.00 0.00 H new ATOM 0 HA LYS A 44 -4.649 10.508 -6.089 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -6.569 12.042 -5.473 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.834 12.357 -3.913 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -5.432 14.221 -5.527 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.936 13.506 -4.960 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.780 13.928 -7.375 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.738 12.201 -7.082 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -6.370 13.595 -7.717 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.280 13.123 -9.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -6.642 11.293 -8.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.323 10.830 -7.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.746 11.405 -7.104 1.00 0.00 H new ATOM 717 N SER A 45 -2.435 10.674 -5.271 1.00 0.00 N ATOM 718 CA SER A 45 -1.012 10.826 -4.833 1.00 0.00 C ATOM 719 C SER A 45 -0.595 12.280 -5.097 1.00 0.00 C ATOM 720 O SER A 45 -1.406 13.077 -5.524 1.00 0.00 O ATOM 721 CB SER A 45 -0.118 9.892 -5.648 1.00 0.00 C ATOM 722 OG SER A 45 -0.604 8.592 -5.358 1.00 0.00 O ATOM 0 H SER A 45 -2.557 10.279 -6.204 1.00 0.00 H new ATOM 0 HA SER A 45 -0.912 10.578 -3.776 1.00 0.00 H new ATOM 0 HB2 SER A 45 -0.182 10.111 -6.714 1.00 0.00 H new ATOM 0 HB3 SER A 45 0.929 9.997 -5.364 1.00 0.00 H new ATOM 0 HG SER A 45 -0.648 8.468 -4.387 1.00 0.00 H new ATOM 728 N SER A 46 0.646 12.598 -4.843 1.00 0.00 N ATOM 729 CA SER A 46 1.104 13.998 -5.088 1.00 0.00 C ATOM 730 C SER A 46 2.561 13.921 -5.521 1.00 0.00 C ATOM 731 O SER A 46 3.184 12.900 -5.332 1.00 0.00 O ATOM 732 CB SER A 46 0.992 14.782 -3.810 1.00 0.00 C ATOM 733 OG SER A 46 2.315 14.756 -3.295 1.00 0.00 O ATOM 0 H SER A 46 1.355 11.960 -4.481 1.00 0.00 H new ATOM 0 HA SER A 46 0.500 14.487 -5.853 1.00 0.00 H new ATOM 0 HB2 SER A 46 0.651 15.801 -3.992 1.00 0.00 H new ATOM 0 HB3 SER A 46 0.282 14.327 -3.119 1.00 0.00 H new ATOM 0 HG SER A 46 2.430 15.486 -2.651 1.00 0.00 H new ATOM 739 N LEU A 47 3.084 14.979 -6.080 1.00 0.00 N ATOM 740 CA LEU A 47 4.511 14.944 -6.522 1.00 0.00 C ATOM 741 C LEU A 47 5.413 14.311 -5.458 1.00 0.00 C ATOM 742 O LEU A 47 6.235 13.468 -5.753 1.00 0.00 O ATOM 743 CB LEU A 47 4.962 16.381 -6.807 1.00 0.00 C ATOM 744 CG LEU A 47 6.444 16.420 -7.235 1.00 0.00 C ATOM 745 CD1 LEU A 47 6.640 15.668 -8.559 1.00 0.00 C ATOM 746 CD2 LEU A 47 6.848 17.882 -7.440 1.00 0.00 C ATOM 0 H LEU A 47 2.593 15.857 -6.249 1.00 0.00 H new ATOM 0 HA LEU A 47 4.591 14.332 -7.421 1.00 0.00 H new ATOM 0 HB2 LEU A 47 4.341 16.812 -7.593 1.00 0.00 H new ATOM 0 HB3 LEU A 47 4.820 16.994 -5.917 1.00 0.00 H new ATOM 0 HG LEU A 47 7.054 15.948 -6.464 1.00 0.00 H new ATOM 0 HD11 LEU A 47 7.691 15.705 -8.846 1.00 0.00 H new ATOM 0 HD12 LEU A 47 6.334 14.629 -8.436 1.00 0.00 H new ATOM 0 HD13 LEU A 47 6.035 16.135 -9.336 1.00 0.00 H new ATOM 0 HD21 LEU A 47 7.894 17.931 -7.743 1.00 0.00 H new ATOM 0 HD22 LEU A 47 6.224 18.327 -8.215 1.00 0.00 H new ATOM 0 HD23 LEU A 47 6.714 18.431 -6.508 1.00 0.00 H new ATOM 758 N LEU A 48 5.221 14.740 -4.245 1.00 0.00 N ATOM 759 CA LEU A 48 6.031 14.210 -3.111 1.00 0.00 C ATOM 760 C LEU A 48 5.551 12.831 -2.651 1.00 0.00 C ATOM 761 O LEU A 48 6.341 12.009 -2.233 1.00 0.00 O ATOM 762 CB LEU A 48 5.944 15.199 -1.943 1.00 0.00 C ATOM 763 CG LEU A 48 6.809 16.469 -2.169 1.00 0.00 C ATOM 764 CD1 LEU A 48 6.530 17.139 -3.519 1.00 0.00 C ATOM 765 CD2 LEU A 48 6.451 17.494 -1.088 1.00 0.00 C ATOM 0 H LEU A 48 4.530 15.444 -3.985 1.00 0.00 H new ATOM 0 HA LEU A 48 7.060 14.097 -3.451 1.00 0.00 H new ATOM 0 HB2 LEU A 48 4.905 15.493 -1.798 1.00 0.00 H new ATOM 0 HB3 LEU A 48 6.266 14.703 -1.027 1.00 0.00 H new ATOM 0 HG LEU A 48 7.854 16.159 -2.137 1.00 0.00 H new ATOM 0 HD11 LEU A 48 7.161 18.021 -3.625 1.00 0.00 H new ATOM 0 HD12 LEU A 48 6.748 16.438 -4.325 1.00 0.00 H new ATOM 0 HD13 LEU A 48 5.482 17.435 -3.569 1.00 0.00 H new ATOM 0 HD21 LEU A 48 7.048 18.395 -1.229 1.00 0.00 H new ATOM 0 HD22 LEU A 48 5.393 17.745 -1.161 1.00 0.00 H new ATOM 0 HD23 LEU A 48 6.657 17.072 -0.104 1.00 0.00 H new ATOM 777 N ILE A 49 4.267 12.607 -2.737 1.00 0.00 N ATOM 778 CA ILE A 49 3.709 11.296 -2.309 1.00 0.00 C ATOM 779 C ILE A 49 3.543 10.263 -3.419 1.00 0.00 C ATOM 780 O ILE A 49 3.161 10.572 -4.529 1.00 0.00 O ATOM 781 CB ILE A 49 2.402 11.609 -1.673 1.00 0.00 C ATOM 782 CG1 ILE A 49 2.677 12.432 -0.425 1.00 0.00 C ATOM 783 CG2 ILE A 49 1.704 10.330 -1.279 1.00 0.00 C ATOM 784 CD1 ILE A 49 1.524 13.388 -0.312 1.00 0.00 C ATOM 0 H ILE A 49 3.582 13.277 -3.086 1.00 0.00 H new ATOM 0 HA ILE A 49 4.416 10.818 -1.631 1.00 0.00 H new ATOM 0 HB ILE A 49 1.767 12.158 -2.368 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.747 11.796 0.457 1.00 0.00 H new ATOM 0 HG13 ILE A 49 3.623 12.967 -0.508 1.00 0.00 H new ATOM 0 HG21 ILE A 49 0.747 10.566 -0.814 1.00 0.00 H new ATOM 0 HG22 ILE A 49 1.535 9.719 -2.166 1.00 0.00 H new ATOM 0 HG23 ILE A 49 2.325 9.779 -0.572 1.00 0.00 H new ATOM 0 HD11 ILE A 49 1.657 14.015 0.569 1.00 0.00 H new ATOM 0 HD12 ILE A 49 1.484 14.016 -1.202 1.00 0.00 H new ATOM 0 HD13 ILE A 49 0.594 12.827 -0.221 1.00 0.00 H new ATOM 796 N LYS A 50 3.831 9.041 -3.074 1.00 0.00 N ATOM 797 CA LYS A 50 3.713 7.941 -4.066 1.00 0.00 C ATOM 798 C LYS A 50 2.966 6.734 -3.498 1.00 0.00 C ATOM 799 O LYS A 50 3.442 6.051 -2.613 1.00 0.00 O ATOM 800 CB LYS A 50 5.120 7.545 -4.486 1.00 0.00 C ATOM 801 CG LYS A 50 5.059 6.348 -5.450 1.00 0.00 C ATOM 802 CD LYS A 50 6.481 5.954 -5.878 1.00 0.00 C ATOM 803 CE LYS A 50 7.270 5.436 -4.666 1.00 0.00 C ATOM 804 NZ LYS A 50 8.610 4.960 -5.110 1.00 0.00 N ATOM 0 H LYS A 50 4.144 8.757 -2.146 1.00 0.00 H new ATOM 0 HA LYS A 50 3.134 8.288 -4.922 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.616 8.387 -4.969 1.00 0.00 H new ATOM 0 HB3 LYS A 50 5.712 7.287 -3.608 1.00 0.00 H new ATOM 0 HG2 LYS A 50 4.568 5.504 -4.966 1.00 0.00 H new ATOM 0 HG3 LYS A 50 4.463 6.604 -6.326 1.00 0.00 H new ATOM 0 HD2 LYS A 50 6.438 5.185 -6.650 1.00 0.00 H new ATOM 0 HD3 LYS A 50 6.990 6.814 -6.313 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.381 6.228 -3.926 1.00 0.00 H new ATOM 0 HE3 LYS A 50 6.725 4.624 -4.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 9.143 4.609 -4.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 8.494 4.192 -5.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 9.129 5.746 -5.550 1.00 0.00 H new ATOM 818 N TYR A 51 1.798 6.508 -4.031 1.00 0.00 N ATOM 819 CA TYR A 51 0.989 5.352 -3.559 1.00 0.00 C ATOM 820 C TYR A 51 1.292 4.215 -4.533 1.00 0.00 C ATOM 821 O TYR A 51 0.923 4.269 -5.689 1.00 0.00 O ATOM 822 CB TYR A 51 -0.495 5.708 -3.606 1.00 0.00 C ATOM 823 CG TYR A 51 -0.820 6.893 -2.687 1.00 0.00 C ATOM 824 CD1 TYR A 51 -0.040 7.225 -1.593 1.00 0.00 C ATOM 825 CD2 TYR A 51 -1.936 7.656 -2.959 1.00 0.00 C ATOM 826 CE1 TYR A 51 -0.379 8.298 -0.796 1.00 0.00 C ATOM 827 CE2 TYR A 51 -2.269 8.727 -2.158 1.00 0.00 C ATOM 828 CZ TYR A 51 -1.494 9.055 -1.073 1.00 0.00 C ATOM 829 OH TYR A 51 -1.828 10.128 -0.272 1.00 0.00 O ATOM 0 H TYR A 51 1.371 7.070 -4.768 1.00 0.00 H new ATOM 0 HA TYR A 51 1.228 5.075 -2.532 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -0.779 5.952 -4.630 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -1.087 4.843 -3.308 1.00 0.00 H new ATOM 0 HD1 TYR A 51 0.839 6.641 -1.362 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -2.556 7.412 -3.809 1.00 0.00 H new ATOM 0 HE1 TYR A 51 0.238 8.547 0.055 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -3.147 9.313 -2.386 1.00 0.00 H new ATOM 0 HH TYR A 51 -2.644 10.550 -0.614 1.00 0.00 H new ATOM 839 N MET A 52 1.958 3.211 -4.039 1.00 0.00 N ATOM 840 CA MET A 52 2.309 2.054 -4.909 1.00 0.00 C ATOM 841 C MET A 52 1.158 1.049 -4.862 1.00 0.00 C ATOM 842 O MET A 52 1.152 0.143 -4.055 1.00 0.00 O ATOM 843 CB MET A 52 3.609 1.443 -4.371 1.00 0.00 C ATOM 844 CG MET A 52 4.209 0.430 -5.357 1.00 0.00 C ATOM 845 SD MET A 52 3.231 -1.009 -5.859 1.00 0.00 S ATOM 846 CE MET A 52 2.912 -0.474 -7.559 1.00 0.00 C ATOM 0 H MET A 52 2.275 3.140 -3.072 1.00 0.00 H new ATOM 0 HA MET A 52 2.460 2.354 -5.946 1.00 0.00 H new ATOM 0 HB2 MET A 52 4.332 2.236 -4.178 1.00 0.00 H new ATOM 0 HB3 MET A 52 3.413 0.952 -3.418 1.00 0.00 H new ATOM 0 HG2 MET A 52 4.478 0.975 -6.262 1.00 0.00 H new ATOM 0 HG3 MET A 52 5.136 0.059 -4.921 1.00 0.00 H new ATOM 0 HE1 MET A 52 2.388 -1.264 -8.097 1.00 0.00 H new ATOM 0 HE2 MET A 52 2.298 0.427 -7.548 1.00 0.00 H new ATOM 0 HE3 MET A 52 3.858 -0.262 -8.057 1.00 0.00 H new ATOM 856 N CYS A 53 0.214 1.257 -5.744 1.00 0.00 N ATOM 857 CA CYS A 53 -0.972 0.356 -5.814 1.00 0.00 C ATOM 858 C CYS A 53 -0.780 -0.750 -6.844 1.00 0.00 C ATOM 859 O CYS A 53 -0.075 -0.594 -7.820 1.00 0.00 O ATOM 860 CB CYS A 53 -2.185 1.220 -6.143 1.00 0.00 C ATOM 861 SG CYS A 53 -2.596 2.375 -4.815 1.00 0.00 S ATOM 0 H CYS A 53 0.216 2.018 -6.423 1.00 0.00 H new ATOM 0 HA CYS A 53 -1.115 -0.147 -4.858 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -1.991 1.779 -7.058 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -3.043 0.576 -6.338 1.00 0.00 H new ATOM 866 N CYS A 54 -1.432 -1.847 -6.583 1.00 0.00 N ATOM 867 CA CYS A 54 -1.338 -3.023 -7.493 1.00 0.00 C ATOM 868 C CYS A 54 -2.487 -4.000 -7.216 1.00 0.00 C ATOM 869 O CYS A 54 -3.451 -3.626 -6.580 1.00 0.00 O ATOM 870 CB CYS A 54 0.040 -3.648 -7.249 1.00 0.00 C ATOM 871 SG CYS A 54 0.570 -3.774 -5.524 1.00 0.00 S ATOM 0 H CYS A 54 -2.033 -1.981 -5.770 1.00 0.00 H new ATOM 0 HA CYS A 54 -1.434 -2.741 -8.542 1.00 0.00 H new ATOM 0 HB2 CYS A 54 0.043 -4.648 -7.682 1.00 0.00 H new ATOM 0 HB3 CYS A 54 0.782 -3.063 -7.793 1.00 0.00 H new ATOM 876 N ASN A 55 -2.366 -5.214 -7.690 1.00 0.00 N ATOM 877 CA ASN A 55 -3.457 -6.212 -7.460 1.00 0.00 C ATOM 878 C ASN A 55 -3.028 -7.512 -6.787 1.00 0.00 C ATOM 879 O ASN A 55 -3.824 -8.130 -6.108 1.00 0.00 O ATOM 880 CB ASN A 55 -4.097 -6.565 -8.796 1.00 0.00 C ATOM 881 CG ASN A 55 -3.064 -7.290 -9.662 1.00 0.00 C ATOM 882 OD1 ASN A 55 -2.008 -6.642 -10.072 1.00 0.00 O flip ATOM 883 ND2 ASN A 55 -3.210 -8.455 -9.974 1.00 0.00 N flip ATOM 0 H ASN A 55 -1.566 -5.557 -8.222 1.00 0.00 H new ATOM 0 HA ASN A 55 -4.147 -5.725 -6.771 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -4.970 -7.199 -8.640 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -4.444 -5.662 -9.299 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -4.033 -8.968 -9.658 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -2.510 -8.920 -10.552 1.00 0.00 H new ATOM 890 N THR A 56 -1.802 -7.910 -6.973 1.00 0.00 N ATOM 891 CA THR A 56 -1.380 -9.179 -6.327 1.00 0.00 C ATOM 892 C THR A 56 -0.897 -9.117 -4.906 1.00 0.00 C ATOM 893 O THR A 56 -0.366 -8.147 -4.405 1.00 0.00 O ATOM 894 CB THR A 56 -0.291 -9.811 -7.148 1.00 0.00 C ATOM 895 OG1 THR A 56 0.358 -8.735 -7.808 1.00 0.00 O ATOM 896 CG2 THR A 56 -0.975 -10.632 -8.191 1.00 0.00 C ATOM 0 H THR A 56 -1.094 -7.428 -7.527 1.00 0.00 H new ATOM 0 HA THR A 56 -2.304 -9.755 -6.284 1.00 0.00 H new ATOM 0 HB THR A 56 0.402 -10.412 -6.558 1.00 0.00 H new ATOM 0 HG1 THR A 56 1.086 -9.083 -8.363 1.00 0.00 H new ATOM 0 HG21 THR A 56 -0.228 -11.117 -8.820 1.00 0.00 H new ATOM 0 HG22 THR A 56 -1.592 -11.391 -7.710 1.00 0.00 H new ATOM 0 HG23 THR A 56 -1.604 -9.988 -8.806 1.00 0.00 H new ATOM 904 N ASP A 57 -1.110 -10.241 -4.294 1.00 0.00 N ATOM 905 CA ASP A 57 -0.693 -10.342 -2.876 1.00 0.00 C ATOM 906 C ASP A 57 0.788 -10.039 -2.859 1.00 0.00 C ATOM 907 O ASP A 57 1.466 -10.267 -3.841 1.00 0.00 O ATOM 908 CB ASP A 57 -0.923 -11.737 -2.355 1.00 0.00 C ATOM 909 CG ASP A 57 -2.137 -12.321 -3.058 1.00 0.00 C ATOM 910 OD1 ASP A 57 -3.154 -11.663 -2.960 1.00 0.00 O ATOM 911 OD2 ASP A 57 -1.975 -13.376 -3.646 1.00 0.00 O ATOM 0 H ASP A 57 -1.542 -11.072 -4.699 1.00 0.00 H new ATOM 0 HA ASP A 57 -1.263 -9.656 -2.249 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -0.046 -12.358 -2.536 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -1.083 -11.717 -1.277 1.00 0.00 H new ATOM 916 N LYS A 58 1.218 -9.540 -1.733 1.00 0.00 N ATOM 917 CA LYS A 58 2.644 -9.159 -1.490 1.00 0.00 C ATOM 918 C LYS A 58 3.194 -7.955 -2.243 1.00 0.00 C ATOM 919 O LYS A 58 4.147 -7.318 -1.840 1.00 0.00 O ATOM 920 CB LYS A 58 3.506 -10.301 -1.830 1.00 0.00 C ATOM 921 CG LYS A 58 2.975 -11.526 -1.079 1.00 0.00 C ATOM 922 CD LYS A 58 3.816 -12.740 -1.479 1.00 0.00 C ATOM 923 CE LYS A 58 3.234 -13.996 -0.826 1.00 0.00 C ATOM 924 NZ LYS A 58 3.190 -13.834 0.655 1.00 0.00 N ATOM 0 H LYS A 58 0.610 -9.372 -0.932 1.00 0.00 H new ATOM 0 HA LYS A 58 2.651 -8.874 -0.438 1.00 0.00 H new ATOM 0 HB2 LYS A 58 3.498 -10.479 -2.905 1.00 0.00 H new ATOM 0 HB3 LYS A 58 4.539 -10.098 -1.548 1.00 0.00 H new ATOM 0 HG2 LYS A 58 3.031 -11.364 -0.002 1.00 0.00 H new ATOM 0 HG3 LYS A 58 1.926 -11.695 -1.322 1.00 0.00 H new ATOM 0 HD2 LYS A 58 3.824 -12.850 -2.563 1.00 0.00 H new ATOM 0 HD3 LYS A 58 4.850 -12.599 -1.166 1.00 0.00 H new ATOM 0 HE2 LYS A 58 2.230 -14.182 -1.209 1.00 0.00 H new ATOM 0 HE3 LYS A 58 3.840 -14.864 -1.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 2.496 -14.497 1.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 4.130 -14.033 1.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 2.914 -12.859 0.890 1.00 0.00 H new ATOM 938 N CYS A 59 2.551 -7.708 -3.333 1.00 0.00 N ATOM 939 CA CYS A 59 2.920 -6.573 -4.238 1.00 0.00 C ATOM 940 C CYS A 59 2.979 -5.176 -3.592 1.00 0.00 C ATOM 941 O CYS A 59 3.273 -4.220 -4.282 1.00 0.00 O ATOM 942 CB CYS A 59 1.927 -6.481 -5.397 1.00 0.00 C ATOM 943 SG CYS A 59 0.319 -5.720 -5.056 1.00 0.00 S ATOM 0 H CYS A 59 1.755 -8.258 -3.657 1.00 0.00 H new ATOM 0 HA CYS A 59 3.934 -6.821 -4.552 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.401 -5.921 -6.203 1.00 0.00 H new ATOM 0 HB3 CYS A 59 1.750 -7.490 -5.770 1.00 0.00 H new ATOM 948 N ASN A 60 2.709 -5.058 -2.320 1.00 0.00 N ATOM 949 CA ASN A 60 2.761 -3.705 -1.689 1.00 0.00 C ATOM 950 C ASN A 60 3.468 -3.747 -0.328 1.00 0.00 C ATOM 951 O ASN A 60 3.201 -2.865 0.472 1.00 0.00 O ATOM 952 CB ASN A 60 1.326 -3.210 -1.538 1.00 0.00 C ATOM 953 CG ASN A 60 0.583 -4.130 -0.568 1.00 0.00 C ATOM 954 OD1 ASN A 60 0.461 -5.322 -0.771 1.00 0.00 O ATOM 955 ND2 ASN A 60 0.069 -3.601 0.505 1.00 0.00 N ATOM 956 OXT ASN A 60 4.247 -4.670 -0.168 1.00 0.00 O ATOM 0 H ASN A 60 2.458 -5.826 -1.697 1.00 0.00 H new ATOM 0 HA ASN A 60 3.336 -3.025 -2.318 1.00 0.00 H new ATOM 0 HB2 ASN A 60 1.318 -2.185 -1.166 1.00 0.00 H new ATOM 0 HB3 ASN A 60 0.826 -3.202 -2.507 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -0.434 -4.187 1.172 1.00 0.00 H new ATOM 0 HD22 ASN A 60 0.169 -2.601 0.679 1.00 0.00 H new TER 963 ASN A 60