USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 189 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 3 LYS NZ :NH3+ 163:sc= 0.00152 (180deg=0) USER MOD Set 1.2: A 15 ASN : amide:sc= -1.11 K(o=-1.1,f=-1.9) USER MOD Single : A 1 TRP N :NH3+ -154:sc= 0.00501 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0.109 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN :FLIP amide:sc= -0.104 F(o=-0.63,f=-0.1) USER MOD Single : A 14 GLN : amide:sc= -2.96! C(o=-3!,f=-10!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 51:sc= -1.15! USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 8.111 -3.422 9.998 1.00 0.00 N ATOM 2 CA TRP A 1 7.714 -3.573 8.568 1.00 0.00 C ATOM 3 C TRP A 1 6.545 -2.634 8.244 1.00 0.00 C ATOM 4 O TRP A 1 6.499 -1.513 8.702 1.00 0.00 O ATOM 5 CB TRP A 1 7.289 -5.037 8.431 1.00 0.00 C ATOM 6 CG TRP A 1 7.779 -5.587 7.128 1.00 0.00 C ATOM 7 CD1 TRP A 1 8.079 -6.887 6.902 1.00 0.00 C ATOM 8 CD2 TRP A 1 8.033 -4.886 5.873 1.00 0.00 C ATOM 9 NE1 TRP A 1 8.498 -7.030 5.593 1.00 0.00 N ATOM 10 CE2 TRP A 1 8.488 -5.826 4.917 1.00 0.00 C ATOM 11 CE3 TRP A 1 7.914 -3.542 5.473 1.00 0.00 C ATOM 12 CZ2 TRP A 1 8.812 -5.446 3.614 1.00 0.00 C ATOM 13 CZ3 TRP A 1 8.240 -3.157 4.163 1.00 0.00 C ATOM 14 CH2 TRP A 1 8.689 -4.107 3.236 1.00 0.00 C ATOM 0 H1 TRP A 1 9.111 -3.685 10.110 1.00 0.00 H new ATOM 0 H2 TRP A 1 7.978 -2.434 10.293 1.00 0.00 H new ATOM 0 H3 TRP A 1 7.521 -4.042 10.589 1.00 0.00 H new ATOM 0 HA TRP A 1 8.522 -3.319 7.881 1.00 0.00 H new ATOM 0 HB2 TRP A 1 7.693 -5.621 9.258 1.00 0.00 H new ATOM 0 HB3 TRP A 1 6.203 -5.117 8.485 1.00 0.00 H new ATOM 0 HD1 TRP A 1 8.003 -7.684 7.627 1.00 0.00 H new ATOM 0 HE1 TRP A 1 8.780 -7.917 5.177 1.00 0.00 H new ATOM 0 HE3 TRP A 1 7.569 -2.801 6.179 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 9.156 -6.182 2.903 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 8.144 -2.123 3.868 1.00 0.00 H new ATOM 0 HH2 TRP A 1 8.940 -3.804 2.230 1.00 0.00 H new ATOM 27 N CYS A 2 5.611 -3.088 7.451 1.00 0.00 N ATOM 28 CA CYS A 2 4.441 -2.238 7.080 1.00 0.00 C ATOM 29 C CYS A 2 4.909 -1.002 6.301 1.00 0.00 C ATOM 30 O CYS A 2 6.083 -0.690 6.267 1.00 0.00 O ATOM 31 CB CYS A 2 3.759 -1.880 8.416 1.00 0.00 C ATOM 32 SG CYS A 2 4.156 -0.189 8.966 1.00 0.00 S ATOM 0 H CYS A 2 5.609 -4.022 7.040 1.00 0.00 H new ATOM 0 HA CYS A 2 3.738 -2.747 6.420 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.679 -1.980 8.308 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.070 -2.591 9.182 1.00 0.00 H new ATOM 37 N LYS A 3 4.007 -0.301 5.666 1.00 0.00 N ATOM 38 CA LYS A 3 4.421 0.897 4.886 1.00 0.00 C ATOM 39 C LYS A 3 3.642 2.130 5.342 1.00 0.00 C ATOM 40 O LYS A 3 2.536 2.034 5.842 1.00 0.00 O ATOM 41 CB LYS A 3 4.079 0.554 3.438 1.00 0.00 C ATOM 42 CG LYS A 3 5.271 -0.146 2.785 1.00 0.00 C ATOM 43 CD LYS A 3 4.766 -1.226 1.827 1.00 0.00 C ATOM 44 CE LYS A 3 5.691 -1.306 0.612 1.00 0.00 C ATOM 45 NZ LYS A 3 6.108 -2.735 0.541 1.00 0.00 N ATOM 0 H LYS A 3 3.008 -0.506 5.655 1.00 0.00 H new ATOM 0 HA LYS A 3 5.478 1.130 5.017 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.201 -0.091 3.403 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.830 1.461 2.887 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.880 0.578 2.245 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.908 -0.592 3.549 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.732 -2.190 2.335 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.749 -0.997 1.508 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.175 -0.999 -0.298 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.553 -0.648 0.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.497 -2.937 -0.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.834 -2.921 1.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.284 -3.346 0.714 1.00 0.00 H new ATOM 59 N GLN A 4 4.213 3.290 5.166 1.00 0.00 N ATOM 60 CA GLN A 4 3.518 4.537 5.578 1.00 0.00 C ATOM 61 C GLN A 4 2.169 4.639 4.879 1.00 0.00 C ATOM 62 O GLN A 4 2.050 4.377 3.701 1.00 0.00 O ATOM 63 CB GLN A 4 4.431 5.664 5.105 1.00 0.00 C ATOM 64 CG GLN A 4 3.918 7.001 5.644 1.00 0.00 C ATOM 65 CD GLN A 4 4.649 7.341 6.946 1.00 0.00 C ATOM 66 OE1 GLN A 4 5.721 7.910 6.923 1.00 0.00 O ATOM 67 NE2 GLN A 4 4.109 7.014 8.089 1.00 0.00 N ATOM 0 H GLN A 4 5.135 3.426 4.752 1.00 0.00 H new ATOM 0 HA GLN A 4 3.333 4.571 6.652 1.00 0.00 H new ATOM 0 HB2 GLN A 4 5.450 5.489 5.449 1.00 0.00 H new ATOM 0 HB3 GLN A 4 4.462 5.687 4.016 1.00 0.00 H new ATOM 0 HG2 GLN A 4 4.080 7.788 4.908 1.00 0.00 H new ATOM 0 HG3 GLN A 4 2.844 6.946 5.821 1.00 0.00 H new ATOM 0 HE21 GLN A 4 3.208 6.536 8.109 1.00 0.00 H new ATOM 0 HE22 GLN A 4 4.588 7.237 8.962 1.00 0.00 H new ATOM 76 N SER A 5 1.151 5.030 5.585 1.00 0.00 N ATOM 77 CA SER A 5 -0.178 5.158 4.929 1.00 0.00 C ATOM 78 C SER A 5 -0.125 6.290 3.904 1.00 0.00 C ATOM 79 O SER A 5 -0.225 7.455 4.235 1.00 0.00 O ATOM 80 CB SER A 5 -1.172 5.479 6.049 1.00 0.00 C ATOM 81 OG SER A 5 -0.491 6.093 7.136 1.00 0.00 O ATOM 0 H SER A 5 1.178 5.265 6.577 1.00 0.00 H new ATOM 0 HA SER A 5 -0.471 4.250 4.402 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.953 6.142 5.676 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.663 4.566 6.385 1.00 0.00 H new ATOM 0 HG SER A 5 -1.131 6.298 7.849 1.00 0.00 H new ATOM 87 N GLY A 6 0.050 5.948 2.663 1.00 0.00 N ATOM 88 CA GLY A 6 0.135 6.987 1.600 1.00 0.00 C ATOM 89 C GLY A 6 1.349 6.697 0.713 1.00 0.00 C ATOM 90 O GLY A 6 1.632 7.416 -0.225 1.00 0.00 O ATOM 0 H GLY A 6 0.139 4.987 2.334 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.776 6.989 1.002 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.224 7.977 2.048 1.00 0.00 H new ATOM 94 N GLU A 7 2.063 5.638 0.998 1.00 0.00 N ATOM 95 CA GLU A 7 3.253 5.290 0.167 1.00 0.00 C ATOM 96 C GLU A 7 2.814 4.444 -1.016 1.00 0.00 C ATOM 97 O GLU A 7 1.648 4.334 -1.307 1.00 0.00 O ATOM 98 CB GLU A 7 4.162 4.478 1.090 1.00 0.00 C ATOM 99 CG GLU A 7 5.276 5.379 1.629 1.00 0.00 C ATOM 100 CD GLU A 7 6.298 5.645 0.522 1.00 0.00 C ATOM 101 OE1 GLU A 7 7.074 4.750 0.230 1.00 0.00 O ATOM 102 OE2 GLU A 7 6.288 6.740 -0.016 1.00 0.00 O ATOM 0 H GLU A 7 1.873 5.000 1.771 1.00 0.00 H new ATOM 0 HA GLU A 7 3.760 6.171 -0.226 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.583 4.063 1.915 1.00 0.00 H new ATOM 0 HB3 GLU A 7 4.591 3.636 0.547 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.857 6.320 1.985 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.762 4.904 2.481 1.00 0.00 H new ATOM 109 N MET A 8 3.739 3.848 -1.695 1.00 0.00 N ATOM 110 CA MET A 8 3.369 2.994 -2.863 1.00 0.00 C ATOM 111 C MET A 8 2.942 1.607 -2.364 1.00 0.00 C ATOM 112 O MET A 8 3.594 1.018 -1.524 1.00 0.00 O ATOM 113 CB MET A 8 4.639 2.899 -3.708 1.00 0.00 C ATOM 114 CG MET A 8 5.006 4.287 -4.238 1.00 0.00 C ATOM 115 SD MET A 8 6.723 4.663 -3.806 1.00 0.00 S ATOM 116 CE MET A 8 6.772 6.336 -4.493 1.00 0.00 C ATOM 0 H MET A 8 4.738 3.909 -1.499 1.00 0.00 H new ATOM 0 HA MET A 8 2.538 3.403 -3.438 1.00 0.00 H new ATOM 0 HB2 MET A 8 5.457 2.499 -3.110 1.00 0.00 H new ATOM 0 HB3 MET A 8 4.485 2.210 -4.539 1.00 0.00 H new ATOM 0 HG2 MET A 8 4.876 4.321 -5.320 1.00 0.00 H new ATOM 0 HG3 MET A 8 4.340 5.038 -3.813 1.00 0.00 H new ATOM 0 HE1 MET A 8 7.761 6.766 -4.334 1.00 0.00 H new ATOM 0 HE2 MET A 8 6.561 6.297 -5.562 1.00 0.00 H new ATOM 0 HE3 MET A 8 6.024 6.955 -3.998 1.00 0.00 H new ATOM 126 N CYS A 9 1.850 1.082 -2.858 1.00 0.00 N ATOM 127 CA CYS A 9 1.400 -0.262 -2.382 1.00 0.00 C ATOM 128 C CYS A 9 1.156 -1.213 -3.548 1.00 0.00 C ATOM 129 O CYS A 9 1.428 -0.911 -4.693 1.00 0.00 O ATOM 130 CB CYS A 9 0.089 -0.009 -1.643 1.00 0.00 C ATOM 131 SG CYS A 9 -1.150 0.615 -2.806 1.00 0.00 S ATOM 0 H CYS A 9 1.256 1.519 -3.562 1.00 0.00 H new ATOM 0 HA CYS A 9 2.157 -0.727 -1.750 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.263 -0.931 -1.180 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.245 0.712 -0.840 1.00 0.00 H new ATOM 136 N ASN A 10 0.639 -2.366 -3.244 1.00 0.00 N ATOM 137 CA ASN A 10 0.355 -3.374 -4.305 1.00 0.00 C ATOM 138 C ASN A 10 -1.121 -3.784 -4.253 1.00 0.00 C ATOM 139 O ASN A 10 -1.716 -3.859 -3.197 1.00 0.00 O ATOM 140 CB ASN A 10 1.254 -4.563 -3.968 1.00 0.00 C ATOM 141 CG ASN A 10 2.596 -4.414 -4.686 1.00 0.00 C ATOM 142 OD1 ASN A 10 2.615 -4.065 -5.944 1.00 0.00 O flip ATOM 143 ND2 ASN A 10 3.640 -4.617 -4.099 1.00 0.00 N flip ATOM 0 H ASN A 10 0.398 -2.659 -2.297 1.00 0.00 H new ATOM 0 HA ASN A 10 0.546 -2.991 -5.307 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.411 -4.619 -2.891 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.771 -5.493 -4.268 1.00 0.00 H new ATOM 0 HD21 ASN A 10 3.628 -4.890 -3.116 1.00 0.00 H new ATOM 0 HD22 ASN A 10 4.529 -4.515 -4.589 1.00 0.00 H new ATOM 150 N LEU A 11 -1.719 -4.044 -5.384 1.00 0.00 N ATOM 151 CA LEU A 11 -3.157 -4.441 -5.390 1.00 0.00 C ATOM 152 C LEU A 11 -3.338 -5.794 -4.695 1.00 0.00 C ATOM 153 O LEU A 11 -4.406 -6.117 -4.213 1.00 0.00 O ATOM 154 CB LEU A 11 -3.538 -4.528 -6.873 1.00 0.00 C ATOM 155 CG LEU A 11 -5.059 -4.652 -7.019 1.00 0.00 C ATOM 156 CD1 LEU A 11 -5.498 -6.070 -6.653 1.00 0.00 C ATOM 157 CD2 LEU A 11 -5.752 -3.649 -6.091 1.00 0.00 C ATOM 0 H LEU A 11 -1.276 -3.999 -6.302 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.786 -3.731 -4.853 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.185 -3.641 -7.400 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.049 -5.387 -7.332 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.337 -4.441 -8.052 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.580 -6.154 -6.758 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.012 -6.784 -7.318 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.216 -6.284 -5.622 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.833 -3.741 -6.198 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.471 -3.855 -5.058 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.446 -2.637 -6.356 1.00 0.00 H new ATOM 169 N LEU A 12 -2.302 -6.587 -4.635 1.00 0.00 N ATOM 170 CA LEU A 12 -2.418 -7.914 -3.967 1.00 0.00 C ATOM 171 C LEU A 12 -1.318 -8.079 -2.914 1.00 0.00 C ATOM 172 O LEU A 12 -1.567 -8.502 -1.804 1.00 0.00 O ATOM 173 CB LEU A 12 -2.244 -8.939 -5.085 1.00 0.00 C ATOM 174 CG LEU A 12 -3.463 -9.857 -5.115 1.00 0.00 C ATOM 175 CD1 LEU A 12 -3.486 -10.704 -3.843 1.00 0.00 C ATOM 176 CD2 LEU A 12 -4.732 -9.005 -5.187 1.00 0.00 C ATOM 0 H LEU A 12 -1.382 -6.373 -5.019 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.371 -8.031 -3.451 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.130 -8.434 -6.044 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.338 -9.522 -4.923 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.414 -10.511 -5.986 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.355 -11.362 -3.859 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.578 -11.304 -3.789 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.542 -10.051 -2.972 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.606 -9.656 -5.209 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.784 -8.356 -4.313 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.710 -8.396 -6.091 1.00 0.00 H new ATOM 188 N ASP A 13 -0.101 -7.752 -3.256 1.00 0.00 N ATOM 189 CA ASP A 13 1.013 -7.896 -2.273 1.00 0.00 C ATOM 190 C ASP A 13 1.238 -6.581 -1.521 1.00 0.00 C ATOM 191 O ASP A 13 2.357 -6.139 -1.350 1.00 0.00 O ATOM 192 CB ASP A 13 2.240 -8.248 -3.116 1.00 0.00 C ATOM 193 CG ASP A 13 1.960 -9.519 -3.920 1.00 0.00 C ATOM 194 OD1 ASP A 13 1.436 -10.457 -3.343 1.00 0.00 O ATOM 195 OD2 ASP A 13 2.276 -9.534 -5.098 1.00 0.00 O ATOM 0 H ASP A 13 0.170 -7.392 -4.171 1.00 0.00 H new ATOM 0 HA ASP A 13 0.801 -8.655 -1.520 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.480 -7.425 -3.789 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.107 -8.396 -2.472 1.00 0.00 H new ATOM 200 N GLN A 14 0.186 -5.953 -1.070 1.00 0.00 N ATOM 201 CA GLN A 14 0.346 -4.669 -0.330 1.00 0.00 C ATOM 202 C GLN A 14 0.740 -4.953 1.124 1.00 0.00 C ATOM 203 O GLN A 14 0.440 -5.996 1.669 1.00 0.00 O ATOM 204 CB GLN A 14 -1.034 -3.990 -0.445 1.00 0.00 C ATOM 205 CG GLN A 14 -1.407 -3.218 0.834 1.00 0.00 C ATOM 206 CD GLN A 14 -2.655 -3.846 1.453 1.00 0.00 C ATOM 207 OE1 GLN A 14 -3.753 -3.369 1.248 1.00 0.00 O ATOM 208 NE2 GLN A 14 -2.534 -4.907 2.203 1.00 0.00 N ATOM 0 H GLN A 14 -0.776 -6.273 -1.182 1.00 0.00 H new ATOM 0 HA GLN A 14 1.133 -4.029 -0.729 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.031 -3.306 -1.293 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.794 -4.745 -0.647 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.581 -3.246 1.544 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.591 -2.169 0.600 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.612 -5.307 2.375 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.362 -5.336 2.617 1.00 0.00 H new ATOM 217 N ASN A 15 1.408 -4.022 1.754 1.00 0.00 N ATOM 218 CA ASN A 15 1.820 -4.226 3.171 1.00 0.00 C ATOM 219 C ASN A 15 1.662 -2.920 3.961 1.00 0.00 C ATOM 220 O ASN A 15 2.513 -2.559 4.748 1.00 0.00 O ATOM 221 CB ASN A 15 3.292 -4.636 3.101 1.00 0.00 C ATOM 222 CG ASN A 15 3.488 -5.663 1.984 1.00 0.00 C ATOM 223 OD1 ASN A 15 4.038 -5.352 0.946 1.00 0.00 O ATOM 224 ND2 ASN A 15 3.056 -6.884 2.150 1.00 0.00 N ATOM 0 H ASN A 15 1.685 -3.129 1.346 1.00 0.00 H new ATOM 0 HA ASN A 15 1.212 -4.978 3.674 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.915 -3.761 2.917 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.608 -5.057 4.055 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.181 -7.574 1.409 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.594 -7.148 3.020 1.00 0.00 H new ATOM 231 N CYS A 16 0.580 -2.212 3.763 1.00 0.00 N ATOM 232 CA CYS A 16 0.385 -0.939 4.515 1.00 0.00 C ATOM 233 C CYS A 16 0.437 -1.222 6.016 1.00 0.00 C ATOM 234 O CYS A 16 0.347 -2.355 6.446 1.00 0.00 O ATOM 235 CB CYS A 16 -0.999 -0.425 4.119 1.00 0.00 C ATOM 236 SG CYS A 16 -1.167 -0.410 2.314 1.00 0.00 S ATOM 0 H CYS A 16 -0.171 -2.459 3.118 1.00 0.00 H new ATOM 0 HA CYS A 16 1.158 -0.206 4.287 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.770 -1.058 4.558 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.149 0.580 4.514 1.00 0.00 H new ATOM 241 N CYS A 17 0.602 -0.209 6.814 1.00 0.00 N ATOM 242 CA CYS A 17 0.685 -0.435 8.281 1.00 0.00 C ATOM 243 C CYS A 17 -0.697 -0.683 8.890 1.00 0.00 C ATOM 244 O CYS A 17 -0.843 -1.488 9.787 1.00 0.00 O ATOM 245 CB CYS A 17 1.319 0.837 8.840 1.00 0.00 C ATOM 246 SG CYS A 17 2.560 0.380 10.074 1.00 0.00 S ATOM 0 H CYS A 17 0.683 0.763 6.516 1.00 0.00 H new ATOM 0 HA CYS A 17 1.271 -1.322 8.521 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.780 1.413 8.037 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.556 1.472 9.290 1.00 0.00 H new ATOM 251 N ASP A 18 -1.711 -0.012 8.425 1.00 0.00 N ATOM 252 CA ASP A 18 -3.061 -0.250 9.013 1.00 0.00 C ATOM 253 C ASP A 18 -4.176 0.231 8.080 1.00 0.00 C ATOM 254 O ASP A 18 -5.072 0.939 8.493 1.00 0.00 O ATOM 255 CB ASP A 18 -3.069 0.552 10.315 1.00 0.00 C ATOM 256 CG ASP A 18 -3.091 -0.410 11.504 1.00 0.00 C ATOM 257 OD1 ASP A 18 -2.067 -1.018 11.768 1.00 0.00 O ATOM 258 OD2 ASP A 18 -4.131 -0.522 12.130 1.00 0.00 O ATOM 0 H ASP A 18 -1.669 0.680 7.677 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.244 -1.312 9.175 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.188 1.191 10.367 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.940 1.207 10.346 1.00 0.00 H new ATOM 263 N GLY A 19 -4.144 -0.152 6.834 1.00 0.00 N ATOM 264 CA GLY A 19 -5.215 0.284 5.907 1.00 0.00 C ATOM 265 C GLY A 19 -5.304 -0.694 4.737 1.00 0.00 C ATOM 266 O GLY A 19 -5.603 -1.859 4.905 1.00 0.00 O ATOM 0 H GLY A 19 -3.424 -0.746 6.422 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.169 0.328 6.432 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.006 1.289 5.540 1.00 0.00 H new ATOM 270 N TYR A 20 -5.049 -0.220 3.557 1.00 0.00 N ATOM 271 CA TYR A 20 -5.118 -1.094 2.358 1.00 0.00 C ATOM 272 C TYR A 20 -4.349 -0.462 1.206 1.00 0.00 C ATOM 273 O TYR A 20 -3.690 0.543 1.358 1.00 0.00 O ATOM 274 CB TYR A 20 -6.599 -1.151 2.011 1.00 0.00 C ATOM 275 CG TYR A 20 -7.189 -2.440 2.525 1.00 0.00 C ATOM 276 CD1 TYR A 20 -6.867 -3.654 1.904 1.00 0.00 C ATOM 277 CD2 TYR A 20 -8.057 -2.423 3.621 1.00 0.00 C ATOM 278 CE1 TYR A 20 -7.415 -4.850 2.382 1.00 0.00 C ATOM 279 CE2 TYR A 20 -8.605 -3.618 4.099 1.00 0.00 C ATOM 280 CZ TYR A 20 -8.284 -4.833 3.480 1.00 0.00 C ATOM 281 OH TYR A 20 -8.824 -6.011 3.950 1.00 0.00 O ATOM 0 H TYR A 20 -4.792 0.749 3.368 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.688 -2.079 2.539 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -7.119 -0.300 2.451 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -6.733 -1.083 0.931 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.197 -3.667 1.057 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -8.305 -1.487 4.099 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -7.168 -5.786 1.904 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -9.276 -3.604 4.945 1.00 0.00 H new ATOM 0 HH TYR A 20 -9.404 -5.822 4.717 1.00 0.00 H new ATOM 291 N CYS A 21 -4.451 -1.034 0.049 1.00 0.00 N ATOM 292 CA CYS A 21 -3.756 -0.448 -1.128 1.00 0.00 C ATOM 293 C CYS A 21 -4.796 0.039 -2.133 1.00 0.00 C ATOM 294 O CYS A 21 -5.384 -0.737 -2.858 1.00 0.00 O ATOM 295 CB CYS A 21 -2.928 -1.579 -1.735 1.00 0.00 C ATOM 296 SG CYS A 21 -2.223 -1.022 -3.305 1.00 0.00 S ATOM 0 H CYS A 21 -4.985 -1.883 -0.138 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.126 0.398 -0.853 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.133 -1.873 -1.049 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.552 -2.458 -1.894 1.00 0.00 H new ATOM 301 N ILE A 22 -5.024 1.318 -2.189 1.00 0.00 N ATOM 302 CA ILE A 22 -6.024 1.843 -3.160 1.00 0.00 C ATOM 303 C ILE A 22 -5.294 2.344 -4.400 1.00 0.00 C ATOM 304 O ILE A 22 -4.349 3.096 -4.303 1.00 0.00 O ATOM 305 CB ILE A 22 -6.758 2.986 -2.447 1.00 0.00 C ATOM 306 CG1 ILE A 22 -5.758 3.843 -1.642 1.00 0.00 C ATOM 307 CG2 ILE A 22 -7.834 2.403 -1.522 1.00 0.00 C ATOM 308 CD1 ILE A 22 -5.658 3.358 -0.189 1.00 0.00 C ATOM 0 H ILE A 22 -4.565 2.021 -1.609 1.00 0.00 H new ATOM 0 HA ILE A 22 -6.734 1.081 -3.480 1.00 0.00 H new ATOM 0 HB ILE A 22 -7.236 3.626 -3.189 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.775 3.798 -2.112 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.072 4.887 -1.659 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -8.356 3.214 -1.015 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -8.546 1.825 -2.111 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.365 1.755 -0.782 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -4.947 3.980 0.354 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.637 3.427 0.286 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.320 2.322 -0.174 1.00 0.00 H new ATOM 320 N VAL A 23 -5.709 1.908 -5.560 1.00 0.00 N ATOM 321 CA VAL A 23 -5.020 2.330 -6.815 1.00 0.00 C ATOM 322 C VAL A 23 -3.560 1.877 -6.772 1.00 0.00 C ATOM 323 O VAL A 23 -3.216 0.821 -7.263 1.00 0.00 O ATOM 324 CB VAL A 23 -5.125 3.857 -6.855 1.00 0.00 C ATOM 325 CG1 VAL A 23 -4.154 4.408 -7.901 1.00 0.00 C ATOM 326 CG2 VAL A 23 -6.554 4.252 -7.232 1.00 0.00 C ATOM 0 H VAL A 23 -6.498 1.276 -5.693 1.00 0.00 H new ATOM 0 HA VAL A 23 -5.468 1.888 -7.705 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.875 4.267 -5.877 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.229 5.495 -7.930 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.136 4.121 -7.639 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -4.405 4.001 -8.881 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.635 5.339 -7.262 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.798 3.843 -8.212 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.248 3.857 -6.491 1.00 0.00 H new ATOM 336 N LEU A 24 -2.700 2.657 -6.181 1.00 0.00 N ATOM 337 CA LEU A 24 -1.265 2.259 -6.101 1.00 0.00 C ATOM 338 C LEU A 24 -0.597 2.930 -4.905 1.00 0.00 C ATOM 339 O LEU A 24 0.593 3.171 -4.898 1.00 0.00 O ATOM 340 CB LEU A 24 -0.648 2.751 -7.410 1.00 0.00 C ATOM 341 CG LEU A 24 -0.529 1.580 -8.383 1.00 0.00 C ATOM 342 CD1 LEU A 24 -0.315 2.114 -9.798 1.00 0.00 C ATOM 343 CD2 LEU A 24 0.660 0.707 -7.979 1.00 0.00 C ATOM 0 H LEU A 24 -2.927 3.553 -5.750 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.139 1.184 -5.969 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.266 3.538 -7.843 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.334 3.184 -7.222 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.443 0.986 -8.356 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.230 1.279 -10.493 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.162 2.739 -10.083 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.600 2.706 -9.829 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.748 -0.130 -8.671 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.574 1.300 -8.009 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.506 0.328 -6.969 1.00 0.00 H new ATOM 355 N VAL A 25 -1.356 3.235 -3.893 1.00 0.00 N ATOM 356 CA VAL A 25 -0.771 3.891 -2.698 1.00 0.00 C ATOM 357 C VAL A 25 -1.484 3.434 -1.419 1.00 0.00 C ATOM 358 O VAL A 25 -2.698 3.383 -1.355 1.00 0.00 O ATOM 359 CB VAL A 25 -0.974 5.397 -2.911 1.00 0.00 C ATOM 360 CG1 VAL A 25 0.254 5.988 -3.607 1.00 0.00 C ATOM 361 CG2 VAL A 25 -2.219 5.661 -3.769 1.00 0.00 C ATOM 0 H VAL A 25 -2.359 3.057 -3.843 1.00 0.00 H new ATOM 0 HA VAL A 25 0.282 3.635 -2.581 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.112 5.868 -1.938 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.107 7.058 -3.757 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.136 5.826 -2.988 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.394 5.502 -4.572 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.344 6.735 -3.908 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.100 5.181 -4.740 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.098 5.255 -3.269 1.00 0.00 H new ATOM 371 N CYS A 26 -0.735 3.110 -0.397 1.00 0.00 N ATOM 372 CA CYS A 26 -1.353 2.670 0.882 1.00 0.00 C ATOM 373 C CYS A 26 -2.252 3.782 1.433 1.00 0.00 C ATOM 374 O CYS A 26 -1.915 4.947 1.376 1.00 0.00 O ATOM 375 CB CYS A 26 -0.175 2.419 1.827 1.00 0.00 C ATOM 376 SG CYS A 26 0.390 0.705 1.668 1.00 0.00 S ATOM 0 H CYS A 26 0.285 3.133 -0.397 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.973 1.782 0.761 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.641 3.103 1.594 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.474 2.618 2.856 1.00 0.00 H new ATOM 381 N THR A 27 -3.392 3.432 1.960 1.00 0.00 N ATOM 382 CA THR A 27 -4.312 4.468 2.509 1.00 0.00 C ATOM 383 C THR A 27 -3.528 5.510 3.308 1.00 0.00 C ATOM 384 O THR A 27 -3.417 5.338 4.509 1.00 0.00 O ATOM 385 CB THR A 27 -5.261 3.702 3.429 1.00 0.00 C ATOM 386 OG1 THR A 27 -4.501 2.931 4.350 1.00 0.00 O ATOM 387 CG2 THR A 27 -6.155 2.776 2.602 1.00 0.00 C ATOM 388 OXT THR A 27 -3.062 6.464 2.708 1.00 0.00 O ATOM 0 H THR A 27 -3.727 2.472 2.035 1.00 0.00 H new ATOM 0 HA THR A 27 -4.842 5.004 1.722 1.00 0.00 H new ATOM 0 HB THR A 27 -5.887 4.410 3.971 1.00 0.00 H new ATOM 0 HG1 THR A 27 -3.837 3.504 4.786 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.829 2.233 3.265 1.00 0.00 H new ATOM 0 HG22 THR A 27 -6.739 3.368 1.897 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.535 2.066 2.054 1.00 0.00 H new TER 396 THR A 27