USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 214 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 12 CYS SG : rot -86:sc= 0.279 USER MOD Set 1.2: A 30 CYS SG : rot 52:sc= -2.11 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 151:sc= -0.178 USER MOD Single : A 11 THR OG1 : rot 93:sc= 0.732 USER MOD Single : A 13 HIS : no HD1:sc= -2.06! C(o=-2.1!,f=-6.3!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -3.52 K(o=-3.5,f=-6.2!) USER MOD Single : A 24 THR OG1 : rot 70:sc= 1.05 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N ALA A 3 2.640 -1.946 -4.861 1.00 10.00 N ATOM 31 CA ALA A 3 3.732 -2.803 -5.315 1.00 10.00 C ATOM 32 C ALA A 3 3.786 -4.128 -4.559 1.00 10.00 C ATOM 33 O ALA A 3 3.841 -5.182 -5.170 1.00 10.00 O ATOM 34 CB ALA A 3 5.065 -2.069 -5.160 1.00 10.00 C ATOM 0 HA ALA A 3 3.548 -3.033 -6.364 1.00 10.00 H new ATOM 0 HB1 ALA A 3 5.876 -2.713 -5.500 1.00 10.00 H new ATOM 0 HB2 ALA A 3 5.050 -1.157 -5.758 1.00 10.00 H new ATOM 0 HB3 ALA A 3 5.220 -1.813 -4.112 1.00 10.00 H new ATOM 40 N GLN A 4 3.728 -4.083 -3.226 1.00 10.00 N ATOM 41 CA GLN A 4 3.668 -5.280 -2.381 1.00 10.00 C ATOM 42 C GLN A 4 2.654 -6.324 -2.884 1.00 10.00 C ATOM 43 O GLN A 4 2.831 -7.527 -2.730 1.00 10.00 O ATOM 44 CB GLN A 4 3.349 -4.877 -0.931 1.00 10.00 C ATOM 45 CG GLN A 4 4.576 -4.965 -0.017 1.00 10.00 C ATOM 46 CD GLN A 4 4.530 -6.227 0.836 1.00 10.00 C ATOM 47 OE1 GLN A 4 4.848 -7.329 0.431 1.00 10.00 O ATOM 48 NE2 GLN A 4 4.087 -6.085 2.068 1.00 10.00 N ATOM 0 H GLN A 4 3.721 -3.210 -2.698 1.00 10.00 H new ATOM 0 HA GLN A 4 4.648 -5.755 -2.428 1.00 10.00 H new ATOM 0 HB2 GLN A 4 2.961 -3.858 -0.917 1.00 10.00 H new ATOM 0 HB3 GLN A 4 2.562 -5.523 -0.542 1.00 10.00 H new ATOM 0 HG2 GLN A 4 5.484 -4.962 -0.620 1.00 10.00 H new ATOM 0 HG3 GLN A 4 4.618 -4.087 0.628 1.00 10.00 H new ATOM 0 HE21 GLN A 4 3.820 -5.162 2.411 1.00 10.00 H new ATOM 0 HE22 GLN A 4 4.011 -6.898 2.680 1.00 10.00 H new ATOM 57 N PHE A 5 1.568 -5.856 -3.502 1.00 10.00 N ATOM 58 CA PHE A 5 0.528 -6.678 -4.114 1.00 10.00 C ATOM 59 C PHE A 5 0.885 -6.950 -5.571 1.00 10.00 C ATOM 60 O PHE A 5 0.728 -8.070 -6.026 1.00 10.00 O ATOM 61 CB PHE A 5 -0.742 -5.858 -4.081 1.00 10.00 C ATOM 62 CG PHE A 5 -1.926 -6.677 -4.461 1.00 10.00 C ATOM 63 CD1 PHE A 5 -2.249 -6.902 -5.812 1.00 10.00 C ATOM 64 CD2 PHE A 5 -2.698 -7.213 -3.436 1.00 10.00 C ATOM 65 CE1 PHE A 5 -3.377 -7.664 -6.133 1.00 10.00 C ATOM 66 CE2 PHE A 5 -3.832 -7.949 -3.760 1.00 10.00 C ATOM 67 CZ PHE A 5 -4.155 -8.200 -5.103 1.00 10.00 C ATOM 0 H PHE A 5 1.384 -4.857 -3.592 1.00 10.00 H new ATOM 0 HA PHE A 5 0.419 -7.626 -3.587 1.00 10.00 H new ATOM 0 HB2 PHE A 5 -0.887 -5.448 -3.081 1.00 10.00 H new ATOM 0 HB3 PHE A 5 -0.649 -5.012 -4.762 1.00 10.00 H new ATOM 0 HD1 PHE A 5 -1.630 -6.489 -6.595 1.00 10.00 H new ATOM 0 HD2 PHE A 5 -2.421 -7.060 -2.404 1.00 10.00 H new ATOM 0 HE1 PHE A 5 -3.644 -7.836 -7.165 1.00 10.00 H new ATOM 0 HE2 PHE A 5 -4.468 -8.330 -2.974 1.00 10.00 H new ATOM 0 HZ PHE A 5 -5.012 -8.812 -5.342 1.00 10.00 H new ATOM 77 N LYS A 6 1.374 -5.952 -6.329 1.00 10.00 N ATOM 78 CA LYS A 6 1.785 -6.111 -7.736 1.00 10.00 C ATOM 79 C LYS A 6 2.858 -7.175 -7.871 1.00 10.00 C ATOM 80 O LYS A 6 2.886 -7.878 -8.867 1.00 10.00 O ATOM 81 CB LYS A 6 2.263 -4.772 -8.336 1.00 10.00 C ATOM 82 CG LYS A 6 1.609 -4.534 -9.702 1.00 10.00 C ATOM 83 CD LYS A 6 0.209 -3.921 -9.545 1.00 10.00 C ATOM 84 CE LYS A 6 0.274 -2.389 -9.545 1.00 10.00 C ATOM 85 NZ LYS A 6 -0.909 -1.794 -10.216 1.00 10.00 N ATOM 0 H LYS A 6 1.496 -5.002 -5.978 1.00 10.00 H new ATOM 0 HA LYS A 6 0.911 -6.436 -8.300 1.00 10.00 H new ATOM 0 HB2 LYS A 6 2.015 -3.954 -7.660 1.00 10.00 H new ATOM 0 HB3 LYS A 6 3.348 -4.780 -8.442 1.00 10.00 H new ATOM 0 HG2 LYS A 6 2.235 -3.870 -10.298 1.00 10.00 H new ATOM 0 HG3 LYS A 6 1.538 -5.477 -10.244 1.00 10.00 H new ATOM 0 HD2 LYS A 6 -0.433 -4.261 -10.357 1.00 10.00 H new ATOM 0 HD3 LYS A 6 -0.242 -4.269 -8.615 1.00 10.00 H new ATOM 0 HE2 LYS A 6 0.332 -2.026 -8.519 1.00 10.00 H new ATOM 0 HE3 LYS A 6 1.183 -2.062 -10.050 1.00 10.00 H new ATOM 0 HZ1 LYS A 6 -0.833 -0.757 -10.198 1.00 10.00 H new ATOM 0 HZ2 LYS A 6 -0.950 -2.121 -11.202 1.00 10.00 H new ATOM 0 HZ3 LYS A 6 -1.774 -2.086 -9.718 1.00 10.00 H new ATOM 99 N GLU A 7 3.676 -7.335 -6.837 1.00 10.00 N ATOM 100 CA GLU A 7 4.662 -8.396 -6.757 1.00 10.00 C ATOM 101 C GLU A 7 4.033 -9.734 -6.434 1.00 10.00 C ATOM 102 O GLU A 7 4.403 -10.734 -7.027 1.00 10.00 O ATOM 103 CB GLU A 7 5.742 -8.065 -5.727 1.00 10.00 C ATOM 104 CG GLU A 7 6.638 -6.911 -6.201 1.00 10.00 C ATOM 105 CD GLU A 7 8.087 -7.074 -5.722 1.00 10.00 C ATOM 106 OE1 GLU A 7 8.266 -7.347 -4.512 1.00 10.00 O ATOM 107 OE2 GLU A 7 8.994 -6.931 -6.575 1.00 10.00 O ATOM 0 H GLU A 7 3.670 -6.721 -6.022 1.00 10.00 H new ATOM 0 HA GLU A 7 5.122 -8.472 -7.742 1.00 10.00 H new ATOM 0 HB2 GLU A 7 5.273 -7.798 -4.780 1.00 10.00 H new ATOM 0 HB3 GLU A 7 6.353 -8.949 -5.542 1.00 10.00 H new ATOM 0 HG2 GLU A 7 6.620 -6.861 -7.290 1.00 10.00 H new ATOM 0 HG3 GLU A 7 6.238 -5.966 -5.832 1.00 10.00 H new ATOM 114 N CYS A 8 3.024 -9.745 -5.561 1.00 10.00 N ATOM 115 CA CYS A 8 2.311 -10.980 -5.286 1.00 10.00 C ATOM 116 C CYS A 8 1.513 -11.431 -6.490 1.00 10.00 C ATOM 117 O CYS A 8 1.545 -12.586 -6.831 1.00 10.00 O ATOM 118 CB CYS A 8 1.385 -10.797 -4.090 1.00 10.00 C ATOM 119 SG CYS A 8 1.251 -12.289 -3.057 1.00 10.00 S ATOM 0 H CYS A 8 2.692 -8.929 -5.046 1.00 10.00 H new ATOM 0 HA CYS A 8 3.048 -11.750 -5.057 1.00 10.00 H new ATOM 0 HB2 CYS A 8 1.749 -9.971 -3.479 1.00 10.00 H new ATOM 0 HB3 CYS A 8 0.393 -10.518 -4.445 1.00 10.00 H new ATOM 124 N TYR A 9 0.810 -10.531 -7.156 1.00 10.00 N ATOM 125 CA TYR A 9 0.043 -10.830 -8.352 1.00 10.00 C ATOM 126 C TYR A 9 0.916 -11.352 -9.488 1.00 10.00 C ATOM 127 O TYR A 9 0.629 -12.402 -10.058 1.00 10.00 O ATOM 128 CB TYR A 9 -0.645 -9.538 -8.794 1.00 10.00 C ATOM 129 CG TYR A 9 -1.791 -9.749 -9.756 1.00 10.00 C ATOM 130 CD1 TYR A 9 -1.552 -9.942 -11.129 1.00 10.00 C ATOM 131 CD2 TYR A 9 -3.103 -9.722 -9.264 1.00 10.00 C ATOM 132 CE1 TYR A 9 -2.636 -10.084 -12.016 1.00 10.00 C ATOM 133 CE2 TYR A 9 -4.179 -9.848 -10.148 1.00 10.00 C ATOM 134 CZ TYR A 9 -3.958 -10.037 -11.514 1.00 10.00 C ATOM 135 OH TYR A 9 -5.046 -10.184 -12.309 1.00 10.00 O ATOM 0 H TYR A 9 0.756 -9.552 -6.874 1.00 10.00 H new ATOM 0 HA TYR A 9 -0.677 -11.614 -8.119 1.00 10.00 H new ATOM 0 HB2 TYR A 9 -1.016 -9.016 -7.912 1.00 10.00 H new ATOM 0 HB3 TYR A 9 0.094 -8.887 -9.262 1.00 10.00 H new ATOM 0 HD1 TYR A 9 -0.539 -9.981 -11.502 1.00 10.00 H new ATOM 0 HD2 TYR A 9 -3.282 -9.604 -8.206 1.00 10.00 H new ATOM 0 HE1 TYR A 9 -2.460 -10.228 -13.072 1.00 10.00 H new ATOM 0 HE2 TYR A 9 -5.190 -9.799 -9.771 1.00 10.00 H new ATOM 0 HH TYR A 9 -5.780 -10.575 -11.790 1.00 10.00 H new ATOM 145 N ASP A 10 1.984 -10.621 -9.816 1.00 10.00 N ATOM 146 CA ASP A 10 2.930 -10.980 -10.873 1.00 10.00 C ATOM 147 C ASP A 10 3.596 -12.320 -10.558 1.00 10.00 C ATOM 148 O ASP A 10 3.569 -13.273 -11.347 1.00 10.00 O ATOM 149 CB ASP A 10 4.007 -9.891 -11.022 1.00 10.00 C ATOM 150 CG ASP A 10 4.588 -9.861 -12.439 1.00 10.00 C ATOM 151 OD1 ASP A 10 3.924 -9.238 -13.297 1.00 10.00 O ATOM 152 OD2 ASP A 10 5.624 -10.527 -12.684 1.00 10.00 O ATOM 0 H ASP A 10 2.219 -9.747 -9.345 1.00 10.00 H new ATOM 0 HA ASP A 10 2.379 -11.066 -11.810 1.00 10.00 H new ATOM 0 HB2 ASP A 10 3.577 -8.918 -10.784 1.00 10.00 H new ATOM 0 HB3 ASP A 10 4.807 -10.070 -10.304 1.00 10.00 H new ATOM 157 N THR A 11 4.171 -12.402 -9.359 1.00 10.00 N ATOM 158 CA THR A 11 4.873 -13.581 -8.861 1.00 10.00 C ATOM 159 C THR A 11 3.918 -14.747 -8.705 1.00 10.00 C ATOM 160 O THR A 11 4.220 -15.855 -9.150 1.00 10.00 O ATOM 161 CB THR A 11 5.580 -13.275 -7.541 1.00 10.00 C ATOM 162 OG1 THR A 11 6.522 -12.254 -7.800 1.00 10.00 O ATOM 163 CG2 THR A 11 6.432 -14.406 -6.997 1.00 10.00 C ATOM 0 H THR A 11 4.161 -11.631 -8.692 1.00 10.00 H new ATOM 0 HA THR A 11 5.632 -13.860 -9.592 1.00 10.00 H new ATOM 0 HB THR A 11 4.788 -13.044 -6.829 1.00 10.00 H new ATOM 0 HG1 THR A 11 6.114 -11.380 -7.624 1.00 10.00 H new ATOM 0 HG21 THR A 11 6.893 -14.096 -6.059 1.00 10.00 H new ATOM 0 HG22 THR A 11 5.806 -15.281 -6.822 1.00 10.00 H new ATOM 0 HG23 THR A 11 7.210 -14.655 -7.719 1.00 10.00 H new ATOM 171 N CYS A 12 2.738 -14.504 -8.124 1.00 10.00 N ATOM 172 CA CYS A 12 1.693 -15.519 -8.019 1.00 10.00 C ATOM 173 C CYS A 12 1.383 -16.041 -9.410 1.00 10.00 C ATOM 174 O CYS A 12 1.408 -17.241 -9.636 1.00 10.00 O ATOM 175 CB CYS A 12 0.422 -15.005 -7.330 1.00 10.00 C ATOM 176 SG CYS A 12 -0.842 -16.261 -7.045 1.00 10.00 S ATOM 0 H CYS A 12 2.485 -13.604 -7.717 1.00 10.00 H new ATOM 0 HA CYS A 12 2.065 -16.324 -7.386 1.00 10.00 H new ATOM 0 HB2 CYS A 12 0.698 -14.563 -6.373 1.00 10.00 H new ATOM 0 HB3 CYS A 12 -0.007 -14.208 -7.937 1.00 10.00 H new ATOM 0 HG CYS A 12 -1.592 -16.370 -8.101 1.00 10.00 H new ATOM 181 N HIS A 13 1.182 -15.143 -10.389 1.00 10.00 N ATOM 182 CA HIS A 13 0.952 -15.522 -11.783 1.00 10.00 C ATOM 183 C HIS A 13 2.000 -16.479 -12.310 1.00 10.00 C ATOM 184 O HIS A 13 1.668 -17.365 -13.081 1.00 10.00 O ATOM 185 CB HIS A 13 0.892 -14.295 -12.682 1.00 10.00 C ATOM 186 CG HIS A 13 0.013 -14.516 -13.867 1.00 10.00 C ATOM 187 ND1 HIS A 13 0.464 -14.752 -15.143 1.00 10.00 N ATOM 188 CD2 HIS A 13 -1.351 -14.448 -13.887 1.00 10.00 C ATOM 189 CE1 HIS A 13 -0.606 -14.818 -15.937 1.00 10.00 C ATOM 190 NE2 HIS A 13 -1.720 -14.624 -15.203 1.00 10.00 N ATOM 0 H HIS A 13 1.175 -14.135 -10.231 1.00 10.00 H new ATOM 0 HA HIS A 13 -0.009 -16.036 -11.800 1.00 10.00 H new ATOM 0 HB2 HIS A 13 0.523 -13.444 -12.110 1.00 10.00 H new ATOM 0 HB3 HIS A 13 1.897 -14.042 -13.018 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -2.007 -14.289 -13.044 1.00 10.00 H new ATOM 0 HE1 HIS A 13 -0.583 -14.999 -17.002 1.00 10.00 H new ATOM 0 HE2 HIS A 13 -2.675 -14.610 -15.561 1.00 10.00 H new ATOM 199 N LYS A 14 3.266 -16.261 -11.955 1.00 10.00 N ATOM 200 CA LYS A 14 4.346 -17.192 -12.286 1.00 10.00 C ATOM 201 C LYS A 14 4.022 -18.616 -11.846 1.00 10.00 C ATOM 202 O LYS A 14 3.809 -19.463 -12.706 1.00 10.00 O ATOM 203 CB LYS A 14 5.686 -16.710 -11.699 1.00 10.00 C ATOM 204 CG LYS A 14 6.677 -16.381 -12.809 1.00 10.00 C ATOM 205 CD LYS A 14 6.601 -14.884 -13.141 1.00 10.00 C ATOM 206 CE LYS A 14 6.969 -14.642 -14.600 1.00 10.00 C ATOM 207 NZ LYS A 14 5.751 -14.444 -15.418 1.00 10.00 N ATOM 0 H LYS A 14 3.571 -15.440 -11.433 1.00 10.00 H new ATOM 0 HA LYS A 14 4.443 -17.211 -13.371 1.00 10.00 H new ATOM 0 HB2 LYS A 14 5.521 -15.828 -11.080 1.00 10.00 H new ATOM 0 HB3 LYS A 14 6.102 -17.481 -11.051 1.00 10.00 H new ATOM 0 HG2 LYS A 14 7.688 -16.644 -12.497 1.00 10.00 H new ATOM 0 HG3 LYS A 14 6.453 -16.972 -13.697 1.00 10.00 H new ATOM 0 HD2 LYS A 14 5.595 -14.513 -12.947 1.00 10.00 H new ATOM 0 HD3 LYS A 14 7.277 -14.327 -12.492 1.00 10.00 H new ATOM 0 HE2 LYS A 14 7.613 -13.766 -14.678 1.00 10.00 H new ATOM 0 HE3 LYS A 14 7.537 -15.490 -14.983 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 6.021 -14.281 -16.409 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 5.151 -15.291 -15.358 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 5.224 -13.621 -15.063 1.00 10.00 H new ATOM 221 N GLU A 15 3.945 -18.862 -10.542 1.00 10.00 N ATOM 222 CA GLU A 15 3.551 -20.169 -9.991 1.00 10.00 C ATOM 223 C GLU A 15 2.097 -20.541 -10.348 1.00 10.00 C ATOM 224 O GLU A 15 1.642 -21.664 -10.154 1.00 10.00 O ATOM 225 CB GLU A 15 3.733 -20.167 -8.470 1.00 10.00 C ATOM 226 CG GLU A 15 3.940 -21.593 -7.950 1.00 10.00 C ATOM 227 CD GLU A 15 4.482 -21.586 -6.520 1.00 10.00 C ATOM 228 OE1 GLU A 15 5.695 -21.299 -6.379 1.00 10.00 O ATOM 229 OE2 GLU A 15 3.689 -21.850 -5.587 1.00 10.00 O ATOM 0 H GLU A 15 4.153 -18.163 -9.829 1.00 10.00 H new ATOM 0 HA GLU A 15 4.197 -20.922 -10.441 1.00 10.00 H new ATOM 0 HB2 GLU A 15 4.589 -19.548 -8.202 1.00 10.00 H new ATOM 0 HB3 GLU A 15 2.858 -19.724 -7.994 1.00 10.00 H new ATOM 0 HG2 GLU A 15 2.995 -22.135 -7.981 1.00 10.00 H new ATOM 0 HG3 GLU A 15 4.634 -22.124 -8.602 1.00 10.00 H new ATOM 236 N CYS A 16 1.342 -19.587 -10.906 1.00 10.00 N ATOM 237 CA CYS A 16 -0.030 -19.800 -11.327 1.00 10.00 C ATOM 238 C CYS A 16 -0.059 -20.413 -12.722 1.00 10.00 C ATOM 239 O CYS A 16 -0.574 -21.501 -12.909 1.00 10.00 O ATOM 240 CB CYS A 16 -0.834 -18.500 -11.311 1.00 10.00 C ATOM 241 SG CYS A 16 -2.638 -18.719 -11.371 1.00 10.00 S ATOM 0 H CYS A 16 1.679 -18.639 -11.076 1.00 10.00 H new ATOM 0 HA CYS A 16 -0.492 -20.487 -10.618 1.00 10.00 H new ATOM 0 HB2 CYS A 16 -0.579 -17.943 -10.409 1.00 10.00 H new ATOM 0 HB3 CYS A 16 -0.528 -17.889 -12.160 1.00 10.00 H new ATOM 246 N SER A 17 0.472 -19.697 -13.722 1.00 10.00 N ATOM 247 CA SER A 17 0.627 -20.177 -15.102 1.00 10.00 C ATOM 248 C SER A 17 1.324 -21.542 -15.160 1.00 10.00 C ATOM 249 O SER A 17 1.142 -22.275 -16.126 1.00 10.00 O ATOM 250 CB SER A 17 1.460 -19.193 -15.936 1.00 10.00 C ATOM 251 OG SER A 17 0.859 -18.804 -17.157 1.00 10.00 O ATOM 0 H SER A 17 0.814 -18.745 -13.591 1.00 10.00 H new ATOM 0 HA SER A 17 -0.381 -20.265 -15.507 1.00 10.00 H new ATOM 0 HB2 SER A 17 1.651 -18.301 -15.339 1.00 10.00 H new ATOM 0 HB3 SER A 17 2.428 -19.646 -16.150 1.00 10.00 H new ATOM 0 HG SER A 17 1.449 -18.178 -17.627 1.00 10.00 H new ATOM 257 N ASP A 18 2.123 -21.878 -14.135 1.00 10.00 N ATOM 258 CA ASP A 18 2.722 -23.208 -13.946 1.00 10.00 C ATOM 259 C ASP A 18 1.658 -24.302 -14.016 1.00 10.00 C ATOM 260 O ASP A 18 1.895 -25.386 -14.550 1.00 10.00 O ATOM 261 CB ASP A 18 3.437 -23.282 -12.588 1.00 10.00 C ATOM 262 CG ASP A 18 3.630 -24.732 -12.097 1.00 10.00 C ATOM 263 OD1 ASP A 18 4.487 -25.428 -12.686 1.00 10.00 O ATOM 264 OD2 ASP A 18 2.880 -25.143 -11.180 1.00 10.00 O ATOM 0 H ASP A 18 2.376 -21.218 -13.399 1.00 10.00 H new ATOM 0 HA ASP A 18 3.443 -23.366 -14.748 1.00 10.00 H new ATOM 0 HB2 ASP A 18 4.410 -22.797 -12.667 1.00 10.00 H new ATOM 0 HB3 ASP A 18 2.862 -22.725 -11.848 1.00 10.00 H new ATOM 269 N LYS A 19 0.425 -24.003 -13.567 1.00 10.00 N ATOM 270 CA LYS A 19 -0.694 -24.938 -13.657 1.00 10.00 C ATOM 271 C LYS A 19 -1.031 -25.309 -15.098 1.00 10.00 C ATOM 272 O LYS A 19 -1.863 -26.193 -15.323 1.00 10.00 O ATOM 273 CB LYS A 19 -1.909 -24.359 -12.918 1.00 10.00 C ATOM 274 CG LYS A 19 -2.131 -25.047 -11.575 1.00 10.00 C ATOM 275 CD LYS A 19 -3.457 -25.807 -11.594 1.00 10.00 C ATOM 276 CE LYS A 19 -3.500 -26.808 -10.439 1.00 10.00 C ATOM 277 NZ LYS A 19 -3.329 -28.195 -10.936 1.00 10.00 N ATOM 0 H LYS A 19 0.185 -23.110 -13.136 1.00 10.00 H new ATOM 0 HA LYS A 19 -0.398 -25.869 -13.174 1.00 10.00 H new ATOM 0 HB2 LYS A 19 -1.764 -23.290 -12.760 1.00 10.00 H new ATOM 0 HB3 LYS A 19 -2.799 -24.472 -13.537 1.00 10.00 H new ATOM 0 HG2 LYS A 19 -1.311 -25.734 -11.368 1.00 10.00 H new ATOM 0 HG3 LYS A 19 -2.137 -24.308 -10.774 1.00 10.00 H new ATOM 0 HD2 LYS A 19 -4.288 -25.107 -11.511 1.00 10.00 H new ATOM 0 HD3 LYS A 19 -3.573 -26.329 -12.544 1.00 10.00 H new ATOM 0 HE2 LYS A 19 -2.714 -26.575 -9.721 1.00 10.00 H new ATOM 0 HE3 LYS A 19 -4.450 -26.721 -9.912 1.00 10.00 H new ATOM 0 HZ1 LYS A 19 -3.362 -28.857 -10.135 1.00 10.00 H new ATOM 0 HZ2 LYS A 19 -4.094 -28.421 -11.604 1.00 10.00 H new ATOM 0 HZ3 LYS A 19 -2.412 -28.280 -11.419 1.00 10.00 H new ATOM 291 N GLY A 20 -0.427 -24.595 -16.053 1.00 10.00 N ATOM 292 CA GLY A 20 -0.607 -24.764 -17.491 1.00 10.00 C ATOM 293 C GLY A 20 -1.877 -24.075 -17.984 1.00 10.00 C ATOM 294 O GLY A 20 -2.294 -24.245 -19.128 1.00 10.00 O ATOM 0 H GLY A 20 0.231 -23.849 -15.829 1.00 10.00 H new ATOM 0 HA2 GLY A 20 0.256 -24.356 -18.017 1.00 10.00 H new ATOM 0 HA3 GLY A 20 -0.653 -25.826 -17.730 1.00 10.00 H new ATOM 298 N ASN A 21 -2.523 -23.298 -17.113 1.00 10.00 N ATOM 299 CA ASN A 21 -3.694 -22.509 -17.446 1.00 10.00 C ATOM 300 C ASN A 21 -3.305 -21.253 -18.242 1.00 10.00 C ATOM 301 O ASN A 21 -2.140 -20.957 -18.515 1.00 10.00 O ATOM 302 CB ASN A 21 -4.461 -22.154 -16.160 1.00 10.00 C ATOM 303 CG ASN A 21 -3.555 -21.604 -15.085 1.00 10.00 C ATOM 304 OD1 ASN A 21 -2.535 -20.999 -15.338 1.00 10.00 O ATOM 305 ND2 ASN A 21 -3.926 -21.822 -13.847 1.00 10.00 N ATOM 0 H ASN A 21 -2.235 -23.203 -16.139 1.00 10.00 H new ATOM 0 HA ASN A 21 -4.351 -23.098 -18.086 1.00 10.00 H new ATOM 0 HB2 ASN A 21 -5.233 -21.420 -16.391 1.00 10.00 H new ATOM 0 HB3 ASN A 21 -4.968 -23.043 -15.785 1.00 10.00 H new ATOM 0 HD21 ASN A 21 -3.353 -21.481 -13.075 1.00 10.00 H new ATOM 0 HD22 ASN A 21 -4.788 -22.333 -13.655 1.00 10.00 H new ATOM 312 N GLY A 22 -4.334 -20.487 -18.608 1.00 10.00 N ATOM 313 CA GLY A 22 -4.144 -19.217 -19.286 1.00 10.00 C ATOM 314 C GLY A 22 -3.842 -18.099 -18.309 1.00 10.00 C ATOM 315 O GLY A 22 -4.281 -18.117 -17.155 1.00 10.00 O ATOM 0 H GLY A 22 -5.310 -20.732 -18.442 1.00 10.00 H new ATOM 0 HA2 GLY A 22 -3.327 -19.305 -20.002 1.00 10.00 H new ATOM 0 HA3 GLY A 22 -5.041 -18.971 -19.855 1.00 10.00 H new ATOM 319 N PHE A 23 -3.156 -17.079 -18.826 1.00 10.00 N ATOM 320 CA PHE A 23 -2.836 -15.886 -18.074 1.00 10.00 C ATOM 321 C PHE A 23 -4.086 -15.259 -17.492 1.00 10.00 C ATOM 322 O PHE A 23 -4.142 -15.082 -16.290 1.00 10.00 O ATOM 323 CB PHE A 23 -2.068 -14.903 -18.973 1.00 10.00 C ATOM 324 CG PHE A 23 -2.809 -14.526 -20.242 1.00 10.00 C ATOM 325 CD1 PHE A 23 -3.685 -13.426 -20.252 1.00 10.00 C ATOM 326 CD2 PHE A 23 -2.683 -15.332 -21.382 1.00 10.00 C ATOM 327 CE1 PHE A 23 -4.434 -13.140 -21.398 1.00 10.00 C ATOM 328 CE2 PHE A 23 -3.423 -15.037 -22.533 1.00 10.00 C ATOM 329 CZ PHE A 23 -4.295 -13.939 -22.539 1.00 10.00 C ATOM 0 H PHE A 23 -2.809 -17.067 -19.785 1.00 10.00 H new ATOM 0 HA PHE A 23 -2.197 -16.153 -17.232 1.00 10.00 H new ATOM 0 HB2 PHE A 23 -1.854 -13.997 -18.405 1.00 10.00 H new ATOM 0 HB3 PHE A 23 -1.108 -15.345 -19.241 1.00 10.00 H new ATOM 0 HD1 PHE A 23 -3.779 -12.802 -19.375 1.00 10.00 H new ATOM 0 HD2 PHE A 23 -2.015 -16.181 -21.372 1.00 10.00 H new ATOM 0 HE1 PHE A 23 -5.118 -12.304 -21.403 1.00 10.00 H new ATOM 0 HE2 PHE A 23 -3.323 -15.653 -23.414 1.00 10.00 H new ATOM 0 HZ PHE A 23 -4.862 -13.708 -23.429 1.00 10.00 H new ATOM 339 N THR A 24 -5.089 -15.009 -18.326 1.00 10.00 N ATOM 340 CA THR A 24 -6.315 -14.316 -17.928 1.00 10.00 C ATOM 341 C THR A 24 -6.978 -14.982 -16.727 1.00 10.00 C ATOM 342 O THR A 24 -7.203 -14.375 -15.682 1.00 10.00 O ATOM 343 CB THR A 24 -7.260 -14.242 -19.136 1.00 10.00 C ATOM 344 OG1 THR A 24 -7.115 -12.974 -19.709 1.00 10.00 O ATOM 345 CG2 THR A 24 -8.742 -14.441 -18.803 1.00 10.00 C ATOM 0 H THR A 24 -5.077 -15.283 -19.308 1.00 10.00 H new ATOM 0 HA THR A 24 -6.066 -13.304 -17.610 1.00 10.00 H new ATOM 0 HB THR A 24 -6.982 -15.058 -19.802 1.00 10.00 H new ATOM 0 HG1 THR A 24 -6.232 -12.904 -20.129 1.00 10.00 H new ATOM 0 HG21 THR A 24 -9.333 -14.372 -19.717 1.00 10.00 H new ATOM 0 HG22 THR A 24 -8.885 -15.423 -18.352 1.00 10.00 H new ATOM 0 HG23 THR A 24 -9.065 -13.670 -18.104 1.00 10.00 H new ATOM 353 N PHE A 25 -7.317 -16.261 -16.902 1.00 10.00 N ATOM 354 CA PHE A 25 -7.901 -17.059 -15.844 1.00 10.00 C ATOM 355 C PHE A 25 -7.059 -16.983 -14.576 1.00 10.00 C ATOM 356 O PHE A 25 -7.581 -16.742 -13.493 1.00 10.00 O ATOM 357 CB PHE A 25 -7.986 -18.500 -16.330 1.00 10.00 C ATOM 358 CG PHE A 25 -8.223 -19.498 -15.215 1.00 10.00 C ATOM 359 CD1 PHE A 25 -9.514 -19.674 -14.699 1.00 10.00 C ATOM 360 CD2 PHE A 25 -7.141 -20.199 -14.657 1.00 10.00 C ATOM 361 CE1 PHE A 25 -9.732 -20.589 -13.660 1.00 10.00 C ATOM 362 CE2 PHE A 25 -7.360 -21.118 -13.623 1.00 10.00 C ATOM 363 CZ PHE A 25 -8.656 -21.315 -13.131 1.00 10.00 C ATOM 0 H PHE A 25 -7.191 -16.763 -17.781 1.00 10.00 H new ATOM 0 HA PHE A 25 -8.894 -16.678 -15.604 1.00 10.00 H new ATOM 0 HB2 PHE A 25 -8.792 -18.583 -17.059 1.00 10.00 H new ATOM 0 HB3 PHE A 25 -7.061 -18.757 -16.847 1.00 10.00 H new ATOM 0 HD1 PHE A 25 -10.339 -19.106 -15.101 1.00 10.00 H new ATOM 0 HD2 PHE A 25 -6.140 -20.029 -15.025 1.00 10.00 H new ATOM 0 HE1 PHE A 25 -10.728 -20.734 -13.268 1.00 10.00 H new ATOM 0 HE2 PHE A 25 -6.532 -21.673 -13.207 1.00 10.00 H new ATOM 0 HZ PHE A 25 -8.827 -22.030 -12.340 1.00 10.00 H new ATOM 373 N CYS A 26 -5.742 -17.149 -14.726 1.00 10.00 N ATOM 374 CA CYS A 26 -4.821 -17.011 -13.624 1.00 10.00 C ATOM 375 C CYS A 26 -4.816 -15.604 -13.056 1.00 10.00 C ATOM 376 O CYS A 26 -4.599 -15.460 -11.874 1.00 10.00 O ATOM 377 CB CYS A 26 -3.404 -17.384 -14.049 1.00 10.00 C ATOM 378 SG CYS A 26 -2.892 -18.964 -13.356 1.00 10.00 S ATOM 0 H CYS A 26 -5.298 -17.381 -15.615 1.00 10.00 H new ATOM 0 HA CYS A 26 -5.163 -17.694 -12.847 1.00 10.00 H new ATOM 0 HB2 CYS A 26 -3.351 -17.430 -15.137 1.00 10.00 H new ATOM 0 HB3 CYS A 26 -2.712 -16.605 -13.729 1.00 10.00 H new ATOM 383 N GLU A 27 -4.998 -14.584 -13.888 1.00 10.00 N ATOM 384 CA GLU A 27 -5.069 -13.181 -13.500 1.00 10.00 C ATOM 385 C GLU A 27 -6.244 -12.992 -12.564 1.00 10.00 C ATOM 386 O GLU A 27 -6.039 -12.628 -11.413 1.00 10.00 O ATOM 387 CB GLU A 27 -5.200 -12.268 -14.742 1.00 10.00 C ATOM 388 CG GLU A 27 -3.985 -11.354 -14.905 1.00 10.00 C ATOM 389 CD GLU A 27 -3.522 -11.262 -16.353 1.00 10.00 C ATOM 390 OE1 GLU A 27 -3.084 -12.324 -16.875 1.00 10.00 O ATOM 391 OE2 GLU A 27 -3.577 -10.149 -16.910 1.00 10.00 O ATOM 0 H GLU A 27 -5.104 -14.719 -14.893 1.00 10.00 H new ATOM 0 HA GLU A 27 -4.148 -12.900 -12.989 1.00 10.00 H new ATOM 0 HB2 GLU A 27 -5.315 -12.883 -15.635 1.00 10.00 H new ATOM 0 HB3 GLU A 27 -6.102 -11.662 -14.654 1.00 10.00 H new ATOM 0 HG2 GLU A 27 -4.232 -10.357 -14.541 1.00 10.00 H new ATOM 0 HG3 GLU A 27 -3.168 -11.726 -14.287 1.00 10.00 H new ATOM 398 N MET A 28 -7.460 -13.315 -13.011 1.00 10.00 N ATOM 399 CA MET A 28 -8.654 -13.211 -12.167 1.00 10.00 C ATOM 400 C MET A 28 -8.567 -14.109 -10.922 1.00 10.00 C ATOM 401 O MET A 28 -9.333 -13.964 -9.966 1.00 10.00 O ATOM 402 CB MET A 28 -9.877 -13.587 -12.998 1.00 10.00 C ATOM 403 CG MET A 28 -11.175 -13.184 -12.308 1.00 10.00 C ATOM 404 SD MET A 28 -12.618 -13.545 -13.336 1.00 10.00 S ATOM 405 CE MET A 28 -13.915 -13.242 -12.118 1.00 10.00 C ATOM 0 H MET A 28 -7.644 -13.652 -13.956 1.00 10.00 H new ATOM 0 HA MET A 28 -8.733 -12.183 -11.813 1.00 10.00 H new ATOM 0 HB2 MET A 28 -9.818 -13.102 -13.972 1.00 10.00 H new ATOM 0 HB3 MET A 28 -9.879 -14.662 -13.177 1.00 10.00 H new ATOM 0 HG2 MET A 28 -11.262 -13.713 -11.359 1.00 10.00 H new ATOM 0 HG3 MET A 28 -11.149 -12.119 -12.078 1.00 10.00 H new ATOM 0 HE1 MET A 28 -14.890 -13.416 -12.574 1.00 10.00 H new ATOM 0 HE2 MET A 28 -13.784 -13.917 -11.272 1.00 10.00 H new ATOM 0 HE3 MET A 28 -13.855 -12.210 -11.772 1.00 10.00 H new ATOM 415 N LYS A 29 -7.614 -15.055 -10.923 1.00 10.00 N ATOM 416 CA LYS A 29 -7.395 -15.978 -9.818 1.00 10.00 C ATOM 417 C LYS A 29 -6.367 -15.467 -8.836 1.00 10.00 C ATOM 418 O LYS A 29 -6.719 -15.258 -7.689 1.00 10.00 O ATOM 419 CB LYS A 29 -7.039 -17.355 -10.362 1.00 10.00 C ATOM 420 CG LYS A 29 -7.391 -18.429 -9.333 1.00 10.00 C ATOM 421 CD LYS A 29 -6.174 -18.847 -8.501 1.00 10.00 C ATOM 422 CE LYS A 29 -6.333 -20.296 -8.053 1.00 10.00 C ATOM 423 NZ LYS A 29 -5.736 -20.495 -6.712 1.00 10.00 N ATOM 0 H LYS A 29 -6.972 -15.195 -11.703 1.00 10.00 H new ATOM 0 HA LYS A 29 -8.323 -16.060 -9.252 1.00 10.00 H new ATOM 0 HB2 LYS A 29 -7.578 -17.539 -11.291 1.00 10.00 H new ATOM 0 HB3 LYS A 29 -5.975 -17.399 -10.597 1.00 10.00 H new ATOM 0 HG2 LYS A 29 -8.172 -18.055 -8.671 1.00 10.00 H new ATOM 0 HG3 LYS A 29 -7.798 -19.302 -9.844 1.00 10.00 H new ATOM 0 HD2 LYS A 29 -5.263 -18.736 -9.089 1.00 10.00 H new ATOM 0 HD3 LYS A 29 -6.074 -18.196 -7.632 1.00 10.00 H new ATOM 0 HE2 LYS A 29 -7.390 -20.561 -8.030 1.00 10.00 H new ATOM 0 HE3 LYS A 29 -5.854 -20.960 -8.773 1.00 10.00 H new ATOM 0 HZ1 LYS A 29 -5.854 -21.487 -6.423 1.00 10.00 H new ATOM 0 HZ2 LYS A 29 -4.723 -20.262 -6.745 1.00 10.00 H new ATOM 0 HZ3 LYS A 29 -6.212 -19.876 -6.025 1.00 10.00 H new ATOM 437 N CYS A 30 -5.126 -15.292 -9.279 1.00 10.00 N ATOM 438 CA CYS A 30 -4.032 -14.655 -8.561 1.00 10.00 C ATOM 439 C CYS A 30 -4.476 -13.355 -7.885 1.00 10.00 C ATOM 440 O CYS A 30 -3.937 -12.974 -6.848 1.00 10.00 O ATOM 441 CB CYS A 30 -2.890 -14.336 -9.523 1.00 10.00 C ATOM 442 SG CYS A 30 -1.930 -15.747 -10.035 1.00 10.00 S ATOM 0 H CYS A 30 -4.842 -15.611 -10.205 1.00 10.00 H new ATOM 0 HA CYS A 30 -3.701 -15.354 -7.793 1.00 10.00 H new ATOM 0 HB2 CYS A 30 -3.304 -13.854 -10.409 1.00 10.00 H new ATOM 0 HB3 CYS A 30 -2.225 -13.614 -9.049 1.00 10.00 H new ATOM 0 HG CYS A 30 -2.725 -16.674 -10.481 1.00 10.00 H new ATOM 447 N ASP A 31 -5.469 -12.690 -8.493 1.00 10.00 N ATOM 448 CA ASP A 31 -6.103 -11.512 -7.921 1.00 10.00 C ATOM 449 C ASP A 31 -6.696 -11.853 -6.565 1.00 10.00 C ATOM 450 O ASP A 31 -6.261 -11.354 -5.542 1.00 10.00 O ATOM 451 CB ASP A 31 -7.218 -10.992 -8.850 1.00 10.00 C ATOM 452 CG ASP A 31 -7.439 -9.480 -8.753 1.00 10.00 C ATOM 453 OD1 ASP A 31 -6.645 -8.793 -8.073 1.00 10.00 O ATOM 454 OD2 ASP A 31 -8.396 -9.024 -9.412 1.00 10.00 O ATOM 0 H ASP A 31 -5.851 -12.962 -9.399 1.00 10.00 H new ATOM 0 HA ASP A 31 -5.347 -10.735 -7.806 1.00 10.00 H new ATOM 0 HB2 ASP A 31 -6.971 -11.250 -9.880 1.00 10.00 H new ATOM 0 HB3 ASP A 31 -8.150 -11.504 -8.608 1.00 10.00 H new ATOM 459 N THR A 32 -7.677 -12.761 -6.552 1.00 10.00 N ATOM 460 CA THR A 32 -8.317 -13.220 -5.315 1.00 10.00 C ATOM 461 C THR A 32 -7.372 -14.090 -4.479 1.00 10.00 C ATOM 462 O THR A 32 -7.560 -14.241 -3.278 1.00 10.00 O ATOM 463 CB THR A 32 -9.610 -13.967 -5.675 1.00 10.00 C ATOM 464 OG1 THR A 32 -10.653 -13.032 -5.844 1.00 10.00 O ATOM 465 CG2 THR A 32 -10.090 -14.980 -4.633 1.00 10.00 C ATOM 0 H THR A 32 -8.049 -13.197 -7.396 1.00 10.00 H new ATOM 0 HA THR A 32 -8.563 -12.358 -4.695 1.00 10.00 H new ATOM 0 HB THR A 32 -9.369 -14.522 -6.582 1.00 10.00 H new ATOM 0 HG1 THR A 32 -11.480 -13.503 -6.076 1.00 10.00 H new ATOM 0 HG21 THR A 32 -11.008 -15.453 -4.981 1.00 10.00 H new ATOM 0 HG22 THR A 32 -9.324 -15.741 -4.485 1.00 10.00 H new ATOM 0 HG23 THR A 32 -10.280 -14.469 -3.689 1.00 10.00 H new ATOM 473 N ASP A 33 -6.349 -14.691 -5.087 1.00 10.00 N ATOM 474 CA ASP A 33 -5.354 -15.481 -4.372 1.00 10.00 C ATOM 475 C ASP A 33 -4.689 -14.639 -3.275 1.00 10.00 C ATOM 476 O ASP A 33 -4.965 -14.785 -2.079 1.00 10.00 O ATOM 477 CB ASP A 33 -4.299 -16.002 -5.349 1.00 10.00 C ATOM 478 CG ASP A 33 -3.164 -16.713 -4.623 1.00 10.00 C ATOM 479 OD1 ASP A 33 -3.351 -17.931 -4.386 1.00 10.00 O ATOM 480 OD2 ASP A 33 -2.160 -16.034 -4.330 1.00 10.00 O ATOM 0 H ASP A 33 -6.189 -14.642 -6.093 1.00 10.00 H new ATOM 0 HA ASP A 33 -5.853 -16.329 -3.903 1.00 10.00 H new ATOM 0 HB2 ASP A 33 -4.765 -16.688 -6.057 1.00 10.00 H new ATOM 0 HB3 ASP A 33 -3.897 -15.171 -5.928 1.00 10.00 H new ATOM 485 N CYS A 34 -3.833 -13.708 -3.693 1.00 10.00 N ATOM 486 CA CYS A 34 -3.121 -12.822 -2.787 1.00 10.00 C ATOM 487 C CYS A 34 -3.968 -11.582 -2.480 1.00 10.00 C ATOM 488 O CYS A 34 -3.478 -10.454 -2.476 1.00 10.00 O ATOM 489 CB CYS A 34 -1.752 -12.462 -3.369 1.00 10.00 C ATOM 490 SG CYS A 34 -0.531 -12.044 -2.092 1.00 10.00 S ATOM 0 H CYS A 34 -3.616 -13.550 -4.677 1.00 10.00 H new ATOM 0 HA CYS A 34 -2.947 -13.334 -1.841 1.00 10.00 H new ATOM 0 HB2 CYS A 34 -1.381 -13.300 -3.959 1.00 10.00 H new ATOM 0 HB3 CYS A 34 -1.862 -11.618 -4.050 1.00 10.00 H new