USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 359 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 16 ASN : amide:sc= 0.756 K(o=1.7,f=-5.4) USER MOD Set 1.2: A 18 LYS NZ :NH3+ -162:sc= 0.967 (180deg=-0.305) USER MOD Set 2.1: A 9 THR OG1 : rot 50:sc= 1.59 USER MOD Set 2.2: A 26 LYS NZ :NH3+ 178:sc= 0.998 (180deg=-0.204) USER MOD Single : A 1 ALA N :NH3+ 170:sc= 0 (180deg=-0.102) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.194 USER MOD Single : A 4 LYS NZ :NH3+ 170:sc= 0.0238 (180deg=-0.0979) USER MOD Single : A 12 SER OG : rot 180:sc= -0.0546 USER MOD Single : A 17 LYS NZ :NH3+ -155:sc= 2.24 (180deg=0.381) USER MOD Single : A 25 LYS NZ :NH3+ -148:sc= -0.579 (180deg=-3.58!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 5:sc= -1.54! USER MOD Single : A 33 HIS : no HE2:sc= -0.635 K(o=-0.64,f=-2.4) USER MOD Single : A 35 SER OG : rot -165:sc= 0.391 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 30:sc= 0.804 USER MOD Single : A 45 LYS NZ :NH3+ 161:sc= 1.3 (180deg=1.04) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -12.673 8.976 -10.113 1.00 0.00 N ATOM 2 CA ALA A 1 -11.333 9.603 -10.138 1.00 0.00 C ATOM 3 C ALA A 1 -10.505 9.152 -8.938 1.00 0.00 C ATOM 4 O ALA A 1 -9.782 9.943 -8.333 1.00 0.00 O ATOM 5 CB ALA A 1 -11.463 11.120 -10.158 1.00 0.00 C ATOM 0 H1 ALA A 1 -13.277 9.419 -10.834 1.00 0.00 H new ATOM 0 H2 ALA A 1 -12.584 7.959 -10.313 1.00 0.00 H new ATOM 0 H3 ALA A 1 -13.101 9.108 -9.174 1.00 0.00 H new ATOM 0 HA ALA A 1 -10.818 9.285 -11.045 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -10.470 11.570 -10.176 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -12.017 11.426 -11.046 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -11.995 11.451 -9.266 1.00 0.00 H new ATOM 13 N THR A 2 -10.617 7.876 -8.591 1.00 0.00 N ATOM 14 CA THR A 2 -9.878 7.322 -7.467 1.00 0.00 C ATOM 15 C THR A 2 -9.638 5.831 -7.678 1.00 0.00 C ATOM 16 O THR A 2 -10.586 5.065 -7.851 1.00 0.00 O ATOM 17 CB THR A 2 -10.637 7.537 -6.140 1.00 0.00 C ATOM 18 OG1 THR A 2 -11.095 8.894 -6.055 1.00 0.00 O ATOM 19 CG2 THR A 2 -9.743 7.228 -4.947 1.00 0.00 C ATOM 0 H THR A 2 -11.214 7.205 -9.074 1.00 0.00 H new ATOM 0 HA THR A 2 -8.922 7.842 -7.409 1.00 0.00 H new ATOM 0 HB THR A 2 -11.490 6.859 -6.121 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.577 9.024 -5.212 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.300 7.387 -4.024 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.414 6.190 -4.998 1.00 0.00 H new ATOM 0 HG23 THR A 2 -8.874 7.885 -4.964 1.00 0.00 H new ATOM 27 N CYS A 3 -8.379 5.426 -7.669 1.00 0.00 N ATOM 28 CA CYS A 3 -8.026 4.028 -7.862 1.00 0.00 C ATOM 29 C CYS A 3 -7.390 3.457 -6.604 1.00 0.00 C ATOM 30 O CYS A 3 -6.591 4.123 -5.943 1.00 0.00 O ATOM 31 CB CYS A 3 -7.092 3.875 -9.065 1.00 0.00 C ATOM 32 SG CYS A 3 -7.950 3.945 -10.669 1.00 0.00 S ATOM 0 H CYS A 3 -7.582 6.047 -7.530 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.937 3.465 -8.064 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.338 4.662 -9.031 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.564 2.924 -8.986 1.00 0.00 H new ATOM 37 N LYS A 4 -7.763 2.229 -6.264 1.00 0.00 N ATOM 38 CA LYS A 4 -7.245 1.573 -5.073 1.00 0.00 C ATOM 39 C LYS A 4 -7.212 0.058 -5.249 1.00 0.00 C ATOM 40 O LYS A 4 -8.249 -0.574 -5.468 1.00 0.00 O ATOM 41 CB LYS A 4 -8.115 1.934 -3.868 1.00 0.00 C ATOM 42 CG LYS A 4 -7.796 1.132 -2.617 1.00 0.00 C ATOM 43 CD LYS A 4 -8.895 1.265 -1.575 1.00 0.00 C ATOM 44 CE LYS A 4 -10.257 0.879 -2.143 1.00 0.00 C ATOM 45 NZ LYS A 4 -10.240 -0.463 -2.796 1.00 0.00 N ATOM 0 H LYS A 4 -8.425 1.667 -6.799 1.00 0.00 H new ATOM 0 HA LYS A 4 -6.225 1.919 -4.908 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -7.993 2.995 -3.649 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -9.162 1.781 -4.129 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.667 0.082 -2.880 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -6.850 1.473 -2.196 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -8.664 0.631 -0.719 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -8.930 2.292 -1.211 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.996 0.881 -1.342 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -10.571 1.629 -2.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -11.214 -0.755 -3.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -9.687 -0.414 -3.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -9.807 -1.156 -2.153 1.00 0.00 H new ATOM 59 N ALA A 5 -6.022 -0.507 -5.123 1.00 0.00 N ATOM 60 CA ALA A 5 -5.811 -1.943 -5.247 1.00 0.00 C ATOM 61 C ALA A 5 -4.493 -2.313 -4.592 1.00 0.00 C ATOM 62 O ALA A 5 -3.592 -1.478 -4.511 1.00 0.00 O ATOM 63 CB ALA A 5 -5.814 -2.368 -6.709 1.00 0.00 C ATOM 0 H ALA A 5 -5.170 0.019 -4.931 1.00 0.00 H new ATOM 0 HA ALA A 5 -6.626 -2.466 -4.746 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -5.655 -3.444 -6.775 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -6.774 -2.115 -7.160 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -5.016 -1.850 -7.240 1.00 0.00 H new ATOM 69 N GLU A 6 -4.381 -3.542 -4.108 1.00 0.00 N ATOM 70 CA GLU A 6 -3.160 -3.979 -3.454 1.00 0.00 C ATOM 71 C GLU A 6 -2.003 -4.015 -4.439 1.00 0.00 C ATOM 72 O GLU A 6 -2.179 -4.367 -5.607 1.00 0.00 O ATOM 73 CB GLU A 6 -3.334 -5.341 -2.774 1.00 0.00 C ATOM 74 CG GLU A 6 -4.403 -5.329 -1.694 1.00 0.00 C ATOM 75 CD GLU A 6 -4.241 -6.444 -0.682 1.00 0.00 C ATOM 76 OE1 GLU A 6 -4.359 -7.621 -1.071 1.00 0.00 O ATOM 77 OE2 GLU A 6 -3.989 -6.142 0.511 1.00 0.00 O ATOM 0 H GLU A 6 -5.116 -4.248 -4.156 1.00 0.00 H new ATOM 0 HA GLU A 6 -2.930 -3.251 -2.675 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -3.592 -6.087 -3.526 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.384 -5.647 -2.335 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.376 -4.370 -1.176 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -5.384 -5.411 -2.162 1.00 0.00 H new ATOM 84 N CYS A 7 -0.835 -3.619 -3.953 1.00 0.00 N ATOM 85 CA CYS A 7 0.375 -3.570 -4.764 1.00 0.00 C ATOM 86 C CYS A 7 0.623 -4.908 -5.455 1.00 0.00 C ATOM 87 O CYS A 7 0.657 -5.955 -4.808 1.00 0.00 O ATOM 88 CB CYS A 7 1.580 -3.197 -3.893 1.00 0.00 C ATOM 89 SG CYS A 7 3.121 -2.906 -4.830 1.00 0.00 S ATOM 0 H CYS A 7 -0.699 -3.323 -2.987 1.00 0.00 H new ATOM 0 HA CYS A 7 0.240 -2.808 -5.532 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.339 -2.299 -3.324 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.753 -3.995 -3.171 1.00 0.00 H new ATOM 94 N PRO A 8 0.783 -4.883 -6.789 1.00 0.00 N ATOM 95 CA PRO A 8 1.014 -6.092 -7.587 1.00 0.00 C ATOM 96 C PRO A 8 2.244 -6.864 -7.127 1.00 0.00 C ATOM 97 O PRO A 8 2.229 -8.090 -7.046 1.00 0.00 O ATOM 98 CB PRO A 8 1.224 -5.555 -9.007 1.00 0.00 C ATOM 99 CG PRO A 8 0.566 -4.219 -9.014 1.00 0.00 C ATOM 100 CD PRO A 8 0.732 -3.672 -7.626 1.00 0.00 C ATOM 0 HA PRO A 8 0.185 -6.795 -7.502 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.284 -5.474 -9.246 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.780 -6.218 -9.750 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.026 -3.561 -9.751 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.488 -4.304 -9.277 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.643 -3.080 -7.533 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.099 -3.024 -7.347 1.00 0.00 H new ATOM 108 N THR A 9 3.309 -6.138 -6.819 1.00 0.00 N ATOM 109 CA THR A 9 4.540 -6.757 -6.361 1.00 0.00 C ATOM 110 C THR A 9 4.561 -6.874 -4.842 1.00 0.00 C ATOM 111 O THR A 9 5.574 -6.585 -4.203 1.00 0.00 O ATOM 112 CB THR A 9 5.771 -5.961 -6.830 1.00 0.00 C ATOM 113 OG1 THR A 9 5.645 -4.582 -6.446 1.00 0.00 O ATOM 114 CG2 THR A 9 5.937 -6.060 -8.339 1.00 0.00 C ATOM 0 H THR A 9 3.344 -5.120 -6.879 1.00 0.00 H new ATOM 0 HA THR A 9 4.579 -7.756 -6.795 1.00 0.00 H new ATOM 0 HB THR A 9 6.653 -6.389 -6.354 1.00 0.00 H new ATOM 0 HG1 THR A 9 5.415 -4.527 -5.495 1.00 0.00 H new ATOM 0 HG21 THR A 9 6.813 -5.490 -8.647 1.00 0.00 H new ATOM 0 HG22 THR A 9 6.066 -7.104 -8.623 1.00 0.00 H new ATOM 0 HG23 THR A 9 5.051 -5.657 -8.830 1.00 0.00 H new ATOM 122 N TRP A 10 3.444 -7.291 -4.268 1.00 0.00 N ATOM 123 CA TRP A 10 3.341 -7.436 -2.830 1.00 0.00 C ATOM 124 C TRP A 10 2.431 -8.601 -2.476 1.00 0.00 C ATOM 125 O TRP A 10 1.268 -8.637 -2.876 1.00 0.00 O ATOM 126 CB TRP A 10 2.794 -6.152 -2.198 1.00 0.00 C ATOM 127 CG TRP A 10 2.762 -6.193 -0.701 1.00 0.00 C ATOM 128 CD1 TRP A 10 1.843 -6.829 0.081 1.00 0.00 C ATOM 129 CD2 TRP A 10 3.674 -5.551 0.195 1.00 0.00 C ATOM 130 NE1 TRP A 10 2.150 -6.654 1.407 1.00 0.00 N ATOM 131 CE2 TRP A 10 3.263 -5.864 1.505 1.00 0.00 C ATOM 132 CE3 TRP A 10 4.802 -4.750 0.018 1.00 0.00 C ATOM 133 CZ2 TRP A 10 3.941 -5.402 2.629 1.00 0.00 C ATOM 134 CZ3 TRP A 10 5.471 -4.290 1.134 1.00 0.00 C ATOM 135 CH2 TRP A 10 5.039 -4.617 2.424 1.00 0.00 C ATOM 0 H TRP A 10 2.596 -7.535 -4.779 1.00 0.00 H new ATOM 0 HA TRP A 10 4.340 -7.630 -2.438 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.406 -5.309 -2.518 1.00 0.00 H new ATOM 0 HB3 TRP A 10 1.785 -5.973 -2.571 1.00 0.00 H new ATOM 0 HD1 TRP A 10 0.997 -7.389 -0.289 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.632 -7.049 2.192 1.00 0.00 H new ATOM 0 HE3 TRP A 10 5.145 -4.495 -0.974 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 3.611 -5.655 3.626 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 6.344 -3.666 1.009 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.586 -4.240 3.276 1.00 0.00 H new ATOM 146 N ASP A 11 2.962 -9.533 -1.706 1.00 0.00 N ATOM 147 CA ASP A 11 2.202 -10.691 -1.267 1.00 0.00 C ATOM 148 C ASP A 11 2.745 -11.160 0.074 1.00 0.00 C ATOM 149 O ASP A 11 3.228 -12.279 0.219 1.00 0.00 O ATOM 150 CB ASP A 11 2.254 -11.815 -2.302 1.00 0.00 C ATOM 151 CG ASP A 11 1.072 -12.755 -2.172 1.00 0.00 C ATOM 152 OD1 ASP A 11 -0.079 -12.266 -2.229 1.00 0.00 O ATOM 153 OD2 ASP A 11 1.286 -13.973 -2.028 1.00 0.00 O ATOM 0 H ASP A 11 3.924 -9.510 -1.369 1.00 0.00 H new ATOM 0 HA ASP A 11 1.155 -10.409 -1.155 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.269 -11.386 -3.304 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.180 -12.377 -2.182 1.00 0.00 H new ATOM 158 N SER A 12 2.685 -10.268 1.048 1.00 0.00 N ATOM 159 CA SER A 12 3.179 -10.551 2.382 1.00 0.00 C ATOM 160 C SER A 12 2.320 -9.821 3.407 1.00 0.00 C ATOM 161 O SER A 12 1.482 -8.992 3.043 1.00 0.00 O ATOM 162 CB SER A 12 4.648 -10.124 2.504 1.00 0.00 C ATOM 163 OG SER A 12 5.213 -10.548 3.735 1.00 0.00 O ATOM 0 H SER A 12 2.294 -9.332 0.936 1.00 0.00 H new ATOM 0 HA SER A 12 3.120 -11.623 2.571 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.220 -10.544 1.676 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.720 -9.039 2.424 1.00 0.00 H new ATOM 0 HG SER A 12 6.149 -10.262 3.781 1.00 0.00 H new ATOM 169 N VAL A 13 2.526 -10.132 4.677 1.00 0.00 N ATOM 170 CA VAL A 13 1.764 -9.513 5.748 1.00 0.00 C ATOM 171 C VAL A 13 2.280 -8.109 6.044 1.00 0.00 C ATOM 172 O VAL A 13 3.475 -7.903 6.263 1.00 0.00 O ATOM 173 CB VAL A 13 1.819 -10.359 7.040 1.00 0.00 C ATOM 174 CG1 VAL A 13 0.982 -9.729 8.144 1.00 0.00 C ATOM 175 CG2 VAL A 13 1.359 -11.783 6.766 1.00 0.00 C ATOM 0 H VAL A 13 3.218 -10.812 4.991 1.00 0.00 H new ATOM 0 HA VAL A 13 0.729 -9.452 5.411 1.00 0.00 H new ATOM 0 HB VAL A 13 2.854 -10.389 7.379 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.039 -10.346 9.041 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.362 -8.732 8.365 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.056 -9.658 7.818 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.405 -12.364 7.687 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.334 -11.769 6.396 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.009 -12.238 6.018 1.00 0.00 H new ATOM 185 N CYS A 14 1.363 -7.155 6.041 1.00 0.00 N ATOM 186 CA CYS A 14 1.684 -5.765 6.307 1.00 0.00 C ATOM 187 C CYS A 14 2.135 -5.581 7.750 1.00 0.00 C ATOM 188 O CYS A 14 1.392 -5.869 8.691 1.00 0.00 O ATOM 189 CB CYS A 14 0.462 -4.887 6.018 1.00 0.00 C ATOM 190 SG CYS A 14 0.544 -3.215 6.741 1.00 0.00 S ATOM 0 H CYS A 14 0.375 -7.324 5.854 1.00 0.00 H new ATOM 0 HA CYS A 14 2.504 -5.465 5.654 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.342 -4.797 4.938 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.428 -5.389 6.396 1.00 0.00 H new ATOM 195 N ILE A 15 3.358 -5.103 7.912 1.00 0.00 N ATOM 196 CA ILE A 15 3.927 -4.877 9.230 1.00 0.00 C ATOM 197 C ILE A 15 3.812 -3.403 9.608 1.00 0.00 C ATOM 198 O ILE A 15 3.614 -3.056 10.773 1.00 0.00 O ATOM 199 CB ILE A 15 5.411 -5.310 9.280 1.00 0.00 C ATOM 200 CG1 ILE A 15 5.558 -6.778 8.858 1.00 0.00 C ATOM 201 CG2 ILE A 15 5.996 -5.096 10.671 1.00 0.00 C ATOM 202 CD1 ILE A 15 4.793 -7.752 9.733 1.00 0.00 C ATOM 0 H ILE A 15 3.980 -4.862 7.140 1.00 0.00 H new ATOM 0 HA ILE A 15 3.366 -5.481 9.944 1.00 0.00 H new ATOM 0 HB ILE A 15 5.967 -4.688 8.578 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.216 -6.885 7.828 1.00 0.00 H new ATOM 0 HG13 ILE A 15 6.615 -7.045 8.873 1.00 0.00 H new ATOM 0 HG21 ILE A 15 7.040 -5.408 10.679 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.931 -4.040 10.935 1.00 0.00 H new ATOM 0 HG23 ILE A 15 5.436 -5.686 11.396 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.948 -8.768 9.369 1.00 0.00 H new ATOM 0 HD12 ILE A 15 5.150 -7.676 10.760 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.730 -7.513 9.700 1.00 0.00 H new ATOM 214 N ASN A 16 3.931 -2.535 8.610 1.00 0.00 N ATOM 215 CA ASN A 16 3.841 -1.101 8.834 1.00 0.00 C ATOM 216 C ASN A 16 3.501 -0.393 7.526 1.00 0.00 C ATOM 217 O ASN A 16 3.569 -0.997 6.455 1.00 0.00 O ATOM 218 CB ASN A 16 5.159 -0.578 9.419 1.00 0.00 C ATOM 219 CG ASN A 16 4.990 0.722 10.184 1.00 0.00 C ATOM 220 OD1 ASN A 16 5.049 1.813 9.613 1.00 0.00 O ATOM 221 ND2 ASN A 16 4.769 0.613 11.484 1.00 0.00 N ATOM 0 H ASN A 16 4.090 -2.801 7.638 1.00 0.00 H new ATOM 0 HA ASN A 16 3.046 -0.895 9.551 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.581 -1.332 10.083 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.875 -0.428 8.611 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.640 1.451 12.051 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.727 -0.309 11.919 1.00 0.00 H new ATOM 228 N LYS A 17 3.105 0.871 7.618 1.00 0.00 N ATOM 229 CA LYS A 17 2.720 1.649 6.444 1.00 0.00 C ATOM 230 C LYS A 17 3.887 1.857 5.474 1.00 0.00 C ATOM 231 O LYS A 17 3.697 1.779 4.266 1.00 0.00 O ATOM 232 CB LYS A 17 2.153 3.011 6.866 1.00 0.00 C ATOM 233 CG LYS A 17 1.430 3.752 5.744 1.00 0.00 C ATOM 234 CD LYS A 17 0.989 5.144 6.179 1.00 0.00 C ATOM 235 CE LYS A 17 0.110 5.819 5.130 1.00 0.00 C ATOM 236 NZ LYS A 17 0.785 5.928 3.808 1.00 0.00 N ATOM 0 H LYS A 17 3.042 1.382 8.498 1.00 0.00 H new ATOM 0 HA LYS A 17 1.953 1.076 5.923 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.462 2.865 7.696 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.967 3.635 7.235 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.088 3.833 4.879 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.559 3.176 5.430 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.442 5.074 7.119 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.868 5.761 6.367 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.815 5.254 5.017 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.166 6.815 5.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.376 6.721 3.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.802 6.094 3.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.650 5.045 3.275 1.00 0.00 H new ATOM 250 N LYS A 18 5.078 2.148 6.007 1.00 0.00 N ATOM 251 CA LYS A 18 6.263 2.405 5.167 1.00 0.00 C ATOM 252 C LYS A 18 6.498 1.329 4.088 1.00 0.00 C ATOM 253 O LYS A 18 6.577 1.673 2.911 1.00 0.00 O ATOM 254 CB LYS A 18 7.531 2.611 6.016 1.00 0.00 C ATOM 255 CG LYS A 18 7.386 2.229 7.482 1.00 0.00 C ATOM 256 CD LYS A 18 8.683 2.454 8.244 1.00 0.00 C ATOM 257 CE LYS A 18 8.525 2.149 9.726 1.00 0.00 C ATOM 258 NZ LYS A 18 7.525 3.041 10.375 1.00 0.00 N ATOM 0 H LYS A 18 5.252 2.212 7.010 1.00 0.00 H new ATOM 0 HA LYS A 18 6.046 3.333 4.638 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.342 2.026 5.581 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.826 3.659 5.955 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.589 2.817 7.936 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.093 1.182 7.560 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.466 1.823 7.824 1.00 0.00 H new ATOM 0 HD3 LYS A 18 9.005 3.488 8.117 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.220 1.110 9.852 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.488 2.261 10.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.659 3.021 11.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.651 4.013 10.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.566 2.712 10.145 1.00 0.00 H new ATOM 272 N PRO A 19 6.608 0.024 4.440 1.00 0.00 N ATOM 273 CA PRO A 19 6.824 -1.035 3.438 1.00 0.00 C ATOM 274 C PRO A 19 5.763 -1.000 2.338 1.00 0.00 C ATOM 275 O PRO A 19 6.071 -1.089 1.143 1.00 0.00 O ATOM 276 CB PRO A 19 6.696 -2.326 4.253 1.00 0.00 C ATOM 277 CG PRO A 19 7.055 -1.929 5.640 1.00 0.00 C ATOM 278 CD PRO A 19 6.540 -0.529 5.805 1.00 0.00 C ATOM 0 HA PRO A 19 7.782 -0.930 2.928 1.00 0.00 H new ATOM 0 HB2 PRO A 19 5.684 -2.727 4.205 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.364 -3.101 3.877 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.603 -2.601 6.369 1.00 0.00 H new ATOM 0 HG3 PRO A 19 8.133 -1.971 5.793 1.00 0.00 H new ATOM 0 HD2 PRO A 19 5.521 -0.519 6.192 1.00 0.00 H new ATOM 0 HD3 PRO A 19 7.151 0.044 6.502 1.00 0.00 H new ATOM 286 N CYS A 20 4.515 -0.846 2.760 1.00 0.00 N ATOM 287 CA CYS A 20 3.390 -0.774 1.841 1.00 0.00 C ATOM 288 C CYS A 20 3.548 0.433 0.919 1.00 0.00 C ATOM 289 O CYS A 20 3.423 0.320 -0.300 1.00 0.00 O ATOM 290 CB CYS A 20 2.084 -0.686 2.641 1.00 0.00 C ATOM 291 SG CYS A 20 0.567 -0.527 1.644 1.00 0.00 S ATOM 0 H CYS A 20 4.256 -0.768 3.744 1.00 0.00 H new ATOM 0 HA CYS A 20 3.361 -1.671 1.223 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.998 -1.577 3.263 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.147 0.169 3.315 1.00 0.00 H new ATOM 296 N VAL A 21 3.863 1.580 1.515 1.00 0.00 N ATOM 297 CA VAL A 21 4.074 2.811 0.766 1.00 0.00 C ATOM 298 C VAL A 21 5.160 2.622 -0.284 1.00 0.00 C ATOM 299 O VAL A 21 5.007 3.061 -1.420 1.00 0.00 O ATOM 300 CB VAL A 21 4.466 3.975 1.704 1.00 0.00 C ATOM 301 CG1 VAL A 21 4.880 5.207 0.914 1.00 0.00 C ATOM 302 CG2 VAL A 21 3.318 4.311 2.638 1.00 0.00 C ATOM 0 H VAL A 21 3.978 1.680 2.524 1.00 0.00 H new ATOM 0 HA VAL A 21 3.134 3.058 0.273 1.00 0.00 H new ATOM 0 HB VAL A 21 5.322 3.652 2.297 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.150 6.007 1.603 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.737 4.965 0.286 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.050 5.533 0.286 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.610 5.133 3.292 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.447 4.605 2.053 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.072 3.437 3.241 1.00 0.00 H new ATOM 312 N ALA A 22 6.246 1.961 0.101 1.00 0.00 N ATOM 313 CA ALA A 22 7.353 1.706 -0.811 1.00 0.00 C ATOM 314 C ALA A 22 6.874 0.943 -2.042 1.00 0.00 C ATOM 315 O ALA A 22 7.212 1.298 -3.177 1.00 0.00 O ATOM 316 CB ALA A 22 8.459 0.937 -0.102 1.00 0.00 C ATOM 0 H ALA A 22 6.383 1.591 1.042 1.00 0.00 H new ATOM 0 HA ALA A 22 7.754 2.665 -1.140 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.279 0.755 -0.797 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.823 1.520 0.744 1.00 0.00 H new ATOM 0 HB3 ALA A 22 8.068 -0.015 0.256 1.00 0.00 H new ATOM 322 N CYS A 23 6.067 -0.088 -1.815 1.00 0.00 N ATOM 323 CA CYS A 23 5.527 -0.882 -2.911 1.00 0.00 C ATOM 324 C CYS A 23 4.624 -0.015 -3.781 1.00 0.00 C ATOM 325 O CYS A 23 4.690 -0.050 -5.008 1.00 0.00 O ATOM 326 CB CYS A 23 4.735 -2.075 -2.375 1.00 0.00 C ATOM 327 SG CYS A 23 4.594 -3.466 -3.549 1.00 0.00 S ATOM 0 H CYS A 23 5.774 -0.392 -0.886 1.00 0.00 H new ATOM 0 HA CYS A 23 6.358 -1.257 -3.509 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.210 -2.432 -1.461 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.734 -1.740 -2.104 1.00 0.00 H new ATOM 332 N CYS A 24 3.785 0.767 -3.130 1.00 0.00 N ATOM 333 CA CYS A 24 2.863 1.651 -3.824 1.00 0.00 C ATOM 334 C CYS A 24 3.608 2.715 -4.628 1.00 0.00 C ATOM 335 O CYS A 24 3.190 3.074 -5.726 1.00 0.00 O ATOM 336 CB CYS A 24 1.915 2.299 -2.820 1.00 0.00 C ATOM 337 SG CYS A 24 0.950 1.091 -1.863 1.00 0.00 S ATOM 0 H CYS A 24 3.721 0.809 -2.113 1.00 0.00 H new ATOM 0 HA CYS A 24 2.283 1.056 -4.530 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.492 2.919 -2.134 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.231 2.962 -3.351 1.00 0.00 H new ATOM 342 N LYS A 25 4.713 3.216 -4.084 1.00 0.00 N ATOM 343 CA LYS A 25 5.499 4.235 -4.769 1.00 0.00 C ATOM 344 C LYS A 25 6.121 3.682 -6.046 1.00 0.00 C ATOM 345 O LYS A 25 6.060 4.323 -7.093 1.00 0.00 O ATOM 346 CB LYS A 25 6.582 4.814 -3.850 1.00 0.00 C ATOM 347 CG LYS A 25 6.023 5.637 -2.695 1.00 0.00 C ATOM 348 CD LYS A 25 5.019 6.667 -3.187 1.00 0.00 C ATOM 349 CE LYS A 25 3.664 6.495 -2.515 1.00 0.00 C ATOM 350 NZ LYS A 25 3.531 7.322 -1.282 1.00 0.00 N ATOM 0 H LYS A 25 5.082 2.934 -3.176 1.00 0.00 H new ATOM 0 HA LYS A 25 4.820 5.043 -5.042 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.180 3.997 -3.447 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.252 5.439 -4.440 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.545 4.976 -1.972 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.839 6.140 -2.176 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.399 7.669 -2.990 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.904 6.577 -4.267 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.876 6.766 -3.218 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.518 5.445 -2.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.920 6.831 -0.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.470 7.472 -0.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.109 8.241 -1.524 1.00 0.00 H new ATOM 364 N LYS A 26 6.703 2.486 -5.967 1.00 0.00 N ATOM 365 CA LYS A 26 7.312 1.874 -7.147 1.00 0.00 C ATOM 366 C LYS A 26 6.238 1.510 -8.175 1.00 0.00 C ATOM 367 O LYS A 26 6.506 1.450 -9.373 1.00 0.00 O ATOM 368 CB LYS A 26 8.172 0.650 -6.767 1.00 0.00 C ATOM 369 CG LYS A 26 7.423 -0.476 -6.063 1.00 0.00 C ATOM 370 CD LYS A 26 6.698 -1.387 -7.045 1.00 0.00 C ATOM 371 CE LYS A 26 7.652 -2.352 -7.726 1.00 0.00 C ATOM 372 NZ LYS A 26 8.133 -3.397 -6.783 1.00 0.00 N ATOM 0 H LYS A 26 6.766 1.930 -5.114 1.00 0.00 H new ATOM 0 HA LYS A 26 7.981 2.604 -7.602 1.00 0.00 H new ATOM 0 HB2 LYS A 26 8.628 0.251 -7.673 1.00 0.00 H new ATOM 0 HB3 LYS A 26 8.985 0.983 -6.122 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.126 -1.065 -5.475 1.00 0.00 H new ATOM 0 HG3 LYS A 26 6.702 -0.050 -5.365 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.927 -1.949 -6.518 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.193 -0.782 -7.798 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.152 -2.825 -8.571 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.503 -1.802 -8.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.756 -4.060 -7.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.661 -2.948 -6.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.319 -3.915 -6.394 1.00 0.00 H new ATOM 386 N ALA A 27 5.019 1.275 -7.689 1.00 0.00 N ATOM 387 CA ALA A 27 3.895 0.929 -8.552 1.00 0.00 C ATOM 388 C ALA A 27 3.287 2.182 -9.184 1.00 0.00 C ATOM 389 O ALA A 27 2.347 2.098 -9.978 1.00 0.00 O ATOM 390 CB ALA A 27 2.846 0.159 -7.765 1.00 0.00 C ATOM 0 H ALA A 27 4.787 1.319 -6.697 1.00 0.00 H new ATOM 0 HA ALA A 27 4.262 0.292 -9.357 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.012 -0.093 -8.420 1.00 0.00 H new ATOM 0 HB2 ALA A 27 3.287 -0.756 -7.370 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.486 0.774 -6.940 1.00 0.00 H new ATOM 396 N LYS A 28 3.849 3.337 -8.825 1.00 0.00 N ATOM 397 CA LYS A 28 3.414 4.636 -9.334 1.00 0.00 C ATOM 398 C LYS A 28 2.047 5.037 -8.764 1.00 0.00 C ATOM 399 O LYS A 28 1.180 5.553 -9.478 1.00 0.00 O ATOM 400 CB LYS A 28 3.401 4.629 -10.871 1.00 0.00 C ATOM 401 CG LYS A 28 3.478 6.011 -11.504 1.00 0.00 C ATOM 402 CD LYS A 28 3.792 5.919 -12.991 1.00 0.00 C ATOM 403 CE LYS A 28 5.140 5.253 -13.235 1.00 0.00 C ATOM 404 NZ LYS A 28 5.439 5.104 -14.686 1.00 0.00 N ATOM 0 H LYS A 28 4.626 3.396 -8.167 1.00 0.00 H new ATOM 0 HA LYS A 28 4.130 5.388 -9.001 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.240 4.032 -11.227 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.491 4.136 -11.213 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.532 6.533 -11.361 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.246 6.601 -11.003 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.009 5.353 -13.495 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.794 6.918 -13.426 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.926 5.843 -12.763 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.150 4.271 -12.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.365 4.646 -14.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.704 4.520 -15.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.456 6.042 -15.135 1.00 0.00 H new ATOM 418 N PHE A 29 1.881 4.823 -7.463 1.00 0.00 N ATOM 419 CA PHE A 29 0.655 5.185 -6.755 1.00 0.00 C ATOM 420 C PHE A 29 0.950 6.376 -5.846 1.00 0.00 C ATOM 421 O PHE A 29 2.083 6.532 -5.388 1.00 0.00 O ATOM 422 CB PHE A 29 0.112 4.003 -5.935 1.00 0.00 C ATOM 423 CG PHE A 29 -0.601 2.959 -6.757 1.00 0.00 C ATOM 424 CD1 PHE A 29 0.061 2.260 -7.751 1.00 0.00 C ATOM 425 CD2 PHE A 29 -1.939 2.681 -6.530 1.00 0.00 C ATOM 426 CE1 PHE A 29 -0.596 1.304 -8.502 1.00 0.00 C ATOM 427 CE2 PHE A 29 -2.602 1.726 -7.278 1.00 0.00 C ATOM 428 CZ PHE A 29 -1.929 1.036 -8.265 1.00 0.00 C ATOM 0 H PHE A 29 2.591 4.394 -6.869 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.112 5.452 -7.482 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.940 3.531 -5.406 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.573 4.384 -5.178 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.104 2.464 -7.942 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -2.471 3.217 -5.758 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.066 0.766 -9.275 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.645 1.520 -7.090 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.444 0.288 -8.850 1.00 0.00 H new ATOM 438 N SER A 30 -0.049 7.221 -5.597 1.00 0.00 N ATOM 439 CA SER A 30 0.143 8.401 -4.752 1.00 0.00 C ATOM 440 C SER A 30 0.585 8.005 -3.347 1.00 0.00 C ATOM 441 O SER A 30 1.507 8.603 -2.784 1.00 0.00 O ATOM 442 CB SER A 30 -1.132 9.250 -4.708 1.00 0.00 C ATOM 443 OG SER A 30 -2.277 8.446 -4.498 1.00 0.00 O ATOM 0 H SER A 30 -0.994 7.113 -5.965 1.00 0.00 H new ATOM 0 HA SER A 30 0.937 9.004 -5.192 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.052 9.989 -3.911 1.00 0.00 H new ATOM 0 HB3 SER A 30 -1.238 9.800 -5.643 1.00 0.00 H new ATOM 0 HG SER A 30 -2.001 7.519 -4.342 1.00 0.00 H new ATOM 449 N ASP A 31 -0.050 6.977 -2.798 1.00 0.00 N ATOM 450 CA ASP A 31 0.300 6.478 -1.472 1.00 0.00 C ATOM 451 C ASP A 31 -0.394 5.156 -1.196 1.00 0.00 C ATOM 452 O ASP A 31 -1.394 4.825 -1.829 1.00 0.00 O ATOM 453 CB ASP A 31 -0.048 7.473 -0.363 1.00 0.00 C ATOM 454 CG ASP A 31 0.794 7.220 0.873 1.00 0.00 C ATOM 455 OD1 ASP A 31 1.825 6.514 0.750 1.00 0.00 O ATOM 456 OD2 ASP A 31 0.446 7.720 1.961 1.00 0.00 O ATOM 0 H ASP A 31 -0.811 6.471 -3.251 1.00 0.00 H new ATOM 0 HA ASP A 31 1.381 6.336 -1.470 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.115 8.491 -0.717 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -1.105 7.389 -0.112 1.00 0.00 H new ATOM 461 N GLY A 32 0.148 4.407 -0.252 1.00 0.00 N ATOM 462 CA GLY A 32 -0.420 3.125 0.102 1.00 0.00 C ATOM 463 C GLY A 32 -0.812 3.056 1.559 1.00 0.00 C ATOM 464 O GLY A 32 -0.296 3.814 2.387 1.00 0.00 O ATOM 0 H GLY A 32 0.979 4.666 0.280 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.296 2.935 -0.517 1.00 0.00 H new ATOM 0 HA3 GLY A 32 0.301 2.338 -0.116 1.00 0.00 H new ATOM 468 N HIS A 33 -1.724 2.153 1.877 1.00 0.00 N ATOM 469 CA HIS A 33 -2.188 1.991 3.244 1.00 0.00 C ATOM 470 C HIS A 33 -2.350 0.516 3.586 1.00 0.00 C ATOM 471 O HIS A 33 -2.732 -0.293 2.739 1.00 0.00 O ATOM 472 CB HIS A 33 -3.511 2.742 3.462 1.00 0.00 C ATOM 473 CG HIS A 33 -4.680 2.183 2.701 1.00 0.00 C ATOM 474 ND1 HIS A 33 -5.365 1.048 3.091 1.00 0.00 N ATOM 475 CD2 HIS A 33 -5.278 2.604 1.560 1.00 0.00 C ATOM 476 CE1 HIS A 33 -6.327 0.800 2.224 1.00 0.00 C ATOM 477 NE2 HIS A 33 -6.298 1.728 1.288 1.00 0.00 N ATOM 0 H HIS A 33 -2.158 1.520 1.206 1.00 0.00 H new ATOM 0 HA HIS A 33 -1.438 2.418 3.910 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.748 2.732 4.526 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -3.373 3.785 3.176 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -5.159 0.490 3.919 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -5.003 3.468 0.974 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -7.022 -0.025 2.273 1.00 0.00 H new ATOM 485 N CYS A 34 -2.063 0.185 4.834 1.00 0.00 N ATOM 486 CA CYS A 34 -2.175 -1.182 5.323 1.00 0.00 C ATOM 487 C CYS A 34 -3.610 -1.683 5.163 1.00 0.00 C ATOM 488 O CYS A 34 -4.564 -0.911 5.313 1.00 0.00 O ATOM 489 CB CYS A 34 -1.755 -1.232 6.795 1.00 0.00 C ATOM 490 SG CYS A 34 -1.345 -2.895 7.418 1.00 0.00 S ATOM 0 H CYS A 34 -1.746 0.853 5.536 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.518 -1.828 4.741 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.889 -0.584 6.933 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.561 -0.821 7.402 1.00 0.00 H new ATOM 495 N SER A 35 -3.763 -2.959 4.841 1.00 0.00 N ATOM 496 CA SER A 35 -5.081 -3.541 4.658 1.00 0.00 C ATOM 497 C SER A 35 -5.525 -4.302 5.905 1.00 0.00 C ATOM 498 O SER A 35 -5.040 -4.044 7.006 1.00 0.00 O ATOM 499 CB SER A 35 -5.081 -4.455 3.434 1.00 0.00 C ATOM 500 OG SER A 35 -3.872 -5.180 3.328 1.00 0.00 O ATOM 0 H SER A 35 -2.990 -3.610 4.701 1.00 0.00 H new ATOM 0 HA SER A 35 -5.796 -2.734 4.494 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.919 -5.150 3.498 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.229 -3.859 2.534 1.00 0.00 H new ATOM 0 HG SER A 35 -3.801 -5.569 2.431 1.00 0.00 H new ATOM 506 N LYS A 36 -6.447 -5.237 5.724 1.00 0.00 N ATOM 507 CA LYS A 36 -6.958 -6.030 6.834 1.00 0.00 C ATOM 508 C LYS A 36 -7.389 -7.418 6.373 1.00 0.00 C ATOM 509 O LYS A 36 -7.174 -8.396 7.079 1.00 0.00 O ATOM 510 CB LYS A 36 -8.136 -5.314 7.505 1.00 0.00 C ATOM 511 CG LYS A 36 -8.795 -6.129 8.607 1.00 0.00 C ATOM 512 CD LYS A 36 -9.856 -5.330 9.351 1.00 0.00 C ATOM 513 CE LYS A 36 -11.021 -4.955 8.447 1.00 0.00 C ATOM 514 NZ LYS A 36 -12.066 -4.188 9.181 1.00 0.00 N ATOM 0 H LYS A 36 -6.857 -5.465 4.818 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.150 -6.147 7.557 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.787 -4.370 7.922 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -8.882 -5.071 6.748 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -9.249 -7.021 8.176 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -8.035 -6.467 9.312 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -10.224 -5.913 10.195 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -9.408 -4.425 9.760 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -10.655 -4.361 7.610 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -11.461 -5.860 8.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -12.843 -3.951 8.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -12.434 -4.764 9.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -11.652 -3.312 9.560 1.00 0.00 H new ATOM 528 N ILE A 37 -8.011 -7.487 5.196 1.00 0.00 N ATOM 529 CA ILE A 37 -8.492 -8.756 4.644 1.00 0.00 C ATOM 530 C ILE A 37 -7.361 -9.779 4.555 1.00 0.00 C ATOM 531 O ILE A 37 -7.258 -10.680 5.383 1.00 0.00 O ATOM 532 CB ILE A 37 -9.085 -8.554 3.236 1.00 0.00 C ATOM 533 CG1 ILE A 37 -10.062 -7.376 3.222 1.00 0.00 C ATOM 534 CG2 ILE A 37 -9.778 -9.826 2.763 1.00 0.00 C ATOM 535 CD1 ILE A 37 -10.453 -6.938 1.826 1.00 0.00 C ATOM 0 H ILE A 37 -8.195 -6.677 4.604 1.00 0.00 H new ATOM 0 HA ILE A 37 -9.265 -9.126 5.317 1.00 0.00 H new ATOM 0 HB ILE A 37 -8.268 -8.328 2.551 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -10.961 -7.652 3.774 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -9.612 -6.533 3.747 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -10.191 -9.666 1.767 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -9.057 -10.643 2.730 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -10.582 -10.080 3.453 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -11.147 -6.100 1.889 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -9.562 -6.631 1.278 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -10.932 -7.767 1.305 1.00 0.00 H new ATOM 547 N LEU A 38 -6.506 -9.621 3.555 1.00 0.00 N ATOM 548 CA LEU A 38 -5.372 -10.516 3.378 1.00 0.00 C ATOM 549 C LEU A 38 -4.176 -9.936 4.116 1.00 0.00 C ATOM 550 O LEU A 38 -3.155 -10.593 4.315 1.00 0.00 O ATOM 551 CB LEU A 38 -5.059 -10.701 1.893 1.00 0.00 C ATOM 552 CG LEU A 38 -4.111 -11.857 1.575 1.00 0.00 C ATOM 553 CD1 LEU A 38 -4.599 -13.146 2.222 1.00 0.00 C ATOM 554 CD2 LEU A 38 -3.983 -12.042 0.072 1.00 0.00 C ATOM 0 H LEU A 38 -6.576 -8.883 2.855 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.610 -11.498 3.787 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -5.994 -10.859 1.356 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -4.624 -9.778 1.510 1.00 0.00 H new ATOM 0 HG LEU A 38 -3.130 -11.614 1.983 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -3.910 -13.956 1.983 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -4.645 -13.016 3.303 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -5.592 -13.390 1.843 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -3.304 -12.869 -0.136 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -4.963 -12.261 -0.352 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -3.590 -11.129 -0.375 1.00 0.00 H new ATOM 566 N ARG A 39 -4.349 -8.683 4.519 1.00 0.00 N ATOM 567 CA ARG A 39 -3.347 -7.925 5.255 1.00 0.00 C ATOM 568 C ARG A 39 -2.092 -7.704 4.413 1.00 0.00 C ATOM 569 O ARG A 39 -0.981 -7.688 4.932 1.00 0.00 O ATOM 570 CB ARG A 39 -3.003 -8.627 6.580 1.00 0.00 C ATOM 571 CG ARG A 39 -2.223 -7.757 7.554 1.00 0.00 C ATOM 572 CD ARG A 39 -3.039 -6.555 8.007 1.00 0.00 C ATOM 573 NE ARG A 39 -2.233 -5.593 8.762 1.00 0.00 N ATOM 574 CZ ARG A 39 -1.717 -5.818 9.974 1.00 0.00 C ATOM 575 NH1 ARG A 39 -1.983 -6.950 10.621 1.00 0.00 N ATOM 576 NH2 ARG A 39 -0.948 -4.897 10.545 1.00 0.00 N ATOM 0 H ARG A 39 -5.204 -8.157 4.340 1.00 0.00 H new ATOM 0 HA ARG A 39 -3.767 -6.946 5.485 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.927 -8.952 7.058 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.423 -9.524 6.365 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.934 -8.350 8.422 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.302 -7.415 7.081 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -3.470 -6.061 7.136 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -3.870 -6.894 8.625 1.00 0.00 H new ATOM 0 HE ARG A 39 -2.053 -4.686 8.332 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -2.585 -7.653 10.192 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -1.585 -7.114 11.546 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -0.753 -4.022 10.058 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -0.552 -5.065 11.470 1.00 0.00 H new ATOM 590 N ARG A 40 -2.271 -7.515 3.113 1.00 0.00 N ATOM 591 CA ARG A 40 -1.136 -7.275 2.239 1.00 0.00 C ATOM 592 C ARG A 40 -0.792 -5.785 2.178 1.00 0.00 C ATOM 593 O ARG A 40 -0.002 -5.305 2.990 1.00 0.00 O ATOM 594 CB ARG A 40 -1.375 -7.843 0.841 1.00 0.00 C ATOM 595 CG ARG A 40 -1.406 -9.362 0.810 1.00 0.00 C ATOM 596 CD ARG A 40 -1.338 -9.893 -0.610 1.00 0.00 C ATOM 597 NE ARG A 40 -2.426 -9.385 -1.440 1.00 0.00 N ATOM 598 CZ ARG A 40 -2.606 -9.713 -2.714 1.00 0.00 C ATOM 599 NH1 ARG A 40 -1.833 -10.627 -3.292 1.00 0.00 N ATOM 600 NH2 ARG A 40 -3.590 -9.144 -3.396 1.00 0.00 N ATOM 0 H ARG A 40 -3.178 -7.523 2.647 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.280 -7.799 2.663 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -2.320 -7.459 0.456 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.591 -7.488 0.173 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -0.569 -9.755 1.387 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.318 -9.718 1.289 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -0.383 -9.614 -1.055 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -1.375 -10.982 -0.591 1.00 0.00 H new ATOM 0 HE ARG A 40 -3.090 -8.738 -1.015 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -1.094 -11.083 -2.756 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -1.979 -10.873 -4.271 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -4.198 -8.463 -2.941 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -3.739 -9.387 -4.375 1.00 0.00 H new ATOM 614 N CYS A 41 -1.368 -5.057 1.221 1.00 0.00 N ATOM 615 CA CYS A 41 -1.082 -3.626 1.077 1.00 0.00 C ATOM 616 C CYS A 41 -1.925 -2.985 -0.026 1.00 0.00 C ATOM 617 O CYS A 41 -1.654 -3.182 -1.207 1.00 0.00 O ATOM 618 CB CYS A 41 0.410 -3.436 0.760 1.00 0.00 C ATOM 619 SG CYS A 41 0.861 -1.800 0.094 1.00 0.00 S ATOM 0 H CYS A 41 -2.029 -5.428 0.539 1.00 0.00 H new ATOM 0 HA CYS A 41 -1.336 -3.135 2.017 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.983 -3.610 1.671 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.712 -4.198 0.042 1.00 0.00 H new ATOM 624 N LEU A 42 -2.923 -2.190 0.363 1.00 0.00 N ATOM 625 CA LEU A 42 -3.771 -1.497 -0.607 1.00 0.00 C ATOM 626 C LEU A 42 -3.165 -0.159 -1.001 1.00 0.00 C ATOM 627 O LEU A 42 -2.956 0.712 -0.153 1.00 0.00 O ATOM 628 CB LEU A 42 -5.187 -1.258 -0.059 1.00 0.00 C ATOM 629 CG LEU A 42 -6.228 -2.334 -0.380 1.00 0.00 C ATOM 630 CD1 LEU A 42 -6.057 -3.540 0.515 1.00 0.00 C ATOM 631 CD2 LEU A 42 -7.633 -1.772 -0.241 1.00 0.00 C ATOM 0 H LEU A 42 -3.163 -2.011 1.338 1.00 0.00 H new ATOM 0 HA LEU A 42 -3.836 -2.143 -1.482 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -5.122 -1.157 1.024 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -5.548 -0.306 -0.447 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.076 -2.651 -1.412 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.809 -4.288 0.265 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -5.063 -3.963 0.370 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -6.175 -3.240 1.556 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -8.361 -2.550 -0.473 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -7.786 -1.424 0.781 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -7.761 -0.938 -0.931 1.00 0.00 H new ATOM 643 N CYS A 43 -2.911 0.010 -2.286 1.00 0.00 N ATOM 644 CA CYS A 43 -2.355 1.248 -2.794 1.00 0.00 C ATOM 645 C CYS A 43 -3.456 2.120 -3.373 1.00 0.00 C ATOM 646 O CYS A 43 -4.377 1.625 -4.027 1.00 0.00 O ATOM 647 CB CYS A 43 -1.297 0.970 -3.859 1.00 0.00 C ATOM 648 SG CYS A 43 0.081 -0.065 -3.283 1.00 0.00 S ATOM 0 H CYS A 43 -3.082 -0.699 -2.999 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.882 1.774 -1.965 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.773 0.482 -4.710 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.899 1.919 -4.217 1.00 0.00 H new ATOM 653 N THR A 44 -3.356 3.412 -3.133 1.00 0.00 N ATOM 654 CA THR A 44 -4.328 4.366 -3.629 1.00 0.00 C ATOM 655 C THR A 44 -3.654 5.356 -4.568 1.00 0.00 C ATOM 656 O THR A 44 -2.498 5.726 -4.353 1.00 0.00 O ATOM 657 CB THR A 44 -5.005 5.123 -2.468 1.00 0.00 C ATOM 658 OG1 THR A 44 -4.063 5.349 -1.410 1.00 0.00 O ATOM 659 CG2 THR A 44 -6.197 4.347 -1.930 1.00 0.00 C ATOM 0 H THR A 44 -2.600 3.830 -2.590 1.00 0.00 H new ATOM 0 HA THR A 44 -5.096 3.816 -4.173 1.00 0.00 H new ATOM 0 HB THR A 44 -5.359 6.080 -2.852 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.162 5.432 -1.786 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.655 4.904 -1.113 1.00 0.00 H new ATOM 0 HG22 THR A 44 -6.928 4.205 -2.726 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.864 3.375 -1.565 1.00 0.00 H new ATOM 667 N LYS A 45 -4.359 5.772 -5.613 1.00 0.00 N ATOM 668 CA LYS A 45 -3.803 6.714 -6.573 1.00 0.00 C ATOM 669 C LYS A 45 -4.898 7.389 -7.383 1.00 0.00 C ATOM 670 O LYS A 45 -6.050 6.951 -7.386 1.00 0.00 O ATOM 671 CB LYS A 45 -2.828 6.022 -7.528 1.00 0.00 C ATOM 672 CG LYS A 45 -3.497 5.089 -8.528 1.00 0.00 C ATOM 673 CD LYS A 45 -2.516 4.629 -9.593 1.00 0.00 C ATOM 674 CE LYS A 45 -1.987 5.802 -10.402 1.00 0.00 C ATOM 675 NZ LYS A 45 -0.857 5.403 -11.280 1.00 0.00 N ATOM 0 H LYS A 45 -5.313 5.473 -5.816 1.00 0.00 H new ATOM 0 HA LYS A 45 -3.267 7.470 -5.999 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -2.269 6.782 -8.074 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -2.105 5.453 -6.943 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -3.903 4.223 -8.006 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -4.337 5.599 -9.000 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -1.684 4.105 -9.122 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -3.005 3.917 -10.258 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -2.791 6.216 -11.010 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -1.660 6.592 -9.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -0.734 6.112 -12.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 0.015 5.341 -10.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -1.060 4.477 -11.708 1.00 0.00 H new ATOM 689 N GLU A 46 -4.510 8.444 -8.076 1.00 0.00 N ATOM 690 CA GLU A 46 -5.415 9.198 -8.922 1.00 0.00 C ATOM 691 C GLU A 46 -5.619 8.479 -10.254 1.00 0.00 C ATOM 692 O GLU A 46 -4.727 7.762 -10.727 1.00 0.00 O ATOM 693 CB GLU A 46 -4.846 10.598 -9.154 1.00 0.00 C ATOM 694 CG GLU A 46 -3.428 10.587 -9.706 1.00 0.00 C ATOM 695 CD GLU A 46 -2.764 11.945 -9.646 1.00 0.00 C ATOM 696 OE1 GLU A 46 -2.566 12.456 -8.524 1.00 0.00 O ATOM 697 OE2 GLU A 46 -2.435 12.492 -10.717 1.00 0.00 O ATOM 0 H GLU A 46 -3.555 8.803 -8.067 1.00 0.00 H new ATOM 0 HA GLU A 46 -6.383 9.282 -8.428 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -5.494 11.136 -9.846 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -4.858 11.148 -8.213 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -2.830 9.870 -9.144 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.448 10.243 -10.740 1.00 0.00 H new ATOM 704 N CYS A 47 -6.787 8.675 -10.844 1.00 0.00 N ATOM 705 CA CYS A 47 -7.137 8.070 -12.120 1.00 0.00 C ATOM 706 C CYS A 47 -8.488 8.605 -12.568 1.00 0.00 C ATOM 707 O CYS A 47 -9.089 9.380 -11.790 1.00 0.00 O ATOM 708 CB CYS A 47 -7.186 6.543 -12.021 1.00 0.00 C ATOM 709 SG CYS A 47 -8.442 5.903 -10.869 1.00 0.00 S ATOM 710 OXT CYS A 47 -8.944 8.253 -13.671 1.00 0.00 O ATOM 0 H CYS A 47 -7.523 9.261 -10.450 1.00 0.00 H new ATOM 0 HA CYS A 47 -6.370 8.329 -12.850 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -7.378 6.133 -13.013 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -6.207 6.180 -11.710 1.00 0.00 H new TER 715 CYS A 47