USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 235 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 50 HIS HE2 : A 50 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 54 HIS HE2 : A 54 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.0731 X(o=-0.073,f=-0.0037) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 HIS : no HD1:sc=-0.00756 X(o=-0.0076,f=-0.23) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 167:sc= 0.497 (180deg=0.247) USER MOD Single : A 42 ASN : amide:sc= 1.1 K(o=1.1,f=-8.2!) USER MOD Single : A 43 GLN : amide:sc= -1.27! K(o=-1.3!,f=-0.046) USER MOD Single : A 46 ASN : amide:sc= -0.0291 K(o=-0.029,f=-1.1) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 30 -9.172 4.360 11.236 1.00 6.87 N ATOM 2 CA LYS A 30 -9.013 3.018 10.633 1.00 6.05 C ATOM 3 C LYS A 30 -8.611 3.136 9.172 1.00 5.43 C ATOM 4 O LYS A 30 -9.025 4.074 8.490 1.00 5.79 O ATOM 5 CB LYS A 30 -10.317 2.222 10.746 1.00 6.42 C ATOM 6 CG LYS A 30 -11.509 2.879 10.064 1.00 6.80 C ATOM 7 CD LYS A 30 -12.740 1.993 10.124 1.00 7.46 C ATOM 8 CE LYS A 30 -13.925 2.631 9.420 1.00 8.19 C ATOM 9 NZ LYS A 30 -15.090 1.712 9.367 1.00 8.70 N ATOM 0 HA LYS A 30 -8.228 2.492 11.176 1.00 6.05 H new ATOM 0 HB2 LYS A 30 -10.165 1.233 10.314 1.00 6.42 H new ATOM 0 HB3 LYS A 30 -10.551 2.076 11.801 1.00 6.42 H new ATOM 0 HG2 LYS A 30 -11.723 3.834 10.543 1.00 6.80 H new ATOM 0 HG3 LYS A 30 -11.263 3.092 9.024 1.00 6.80 H new ATOM 0 HD2 LYS A 30 -12.518 1.030 9.664 1.00 7.46 H new ATOM 0 HD3 LYS A 30 -12.997 1.797 11.165 1.00 7.46 H new ATOM 0 HE2 LYS A 30 -14.207 3.547 9.939 1.00 8.19 H new ATOM 0 HE3 LYS A 30 -13.638 2.914 8.407 1.00 8.19 H new ATOM 0 HZ1 LYS A 30 -15.880 2.181 8.880 1.00 8.70 H new ATOM 0 HZ2 LYS A 30 -14.828 0.849 8.850 1.00 8.70 H new ATOM 0 HZ3 LYS A 30 -15.379 1.462 10.334 1.00 8.70 H new ATOM 23 N GLU A 31 -7.799 2.182 8.702 1.00 4.89 N ATOM 24 CA GLU A 31 -7.383 2.114 7.300 1.00 4.69 C ATOM 25 C GLU A 31 -6.670 3.394 6.864 1.00 4.24 C ATOM 26 O GLU A 31 -7.287 4.330 6.351 1.00 4.32 O ATOM 27 CB GLU A 31 -8.593 1.820 6.402 1.00 4.93 C ATOM 28 CG GLU A 31 -9.246 0.482 6.712 1.00 5.36 C ATOM 29 CD GLU A 31 -10.539 0.258 5.961 1.00 5.66 C ATOM 30 OE1 GLU A 31 -11.592 0.754 6.413 1.00 5.90 O ATOM 31 OE2 GLU A 31 -10.509 -0.392 4.895 1.00 5.95 O ATOM 0 H GLU A 31 -7.413 1.438 9.283 1.00 4.89 H new ATOM 0 HA GLU A 31 -6.668 1.297 7.197 1.00 4.69 H new ATOM 0 HB2 GLU A 31 -9.329 2.615 6.521 1.00 4.93 H new ATOM 0 HB3 GLU A 31 -8.277 1.832 5.359 1.00 4.93 H new ATOM 0 HG2 GLU A 31 -8.549 -0.320 6.468 1.00 5.36 H new ATOM 0 HG3 GLU A 31 -9.441 0.420 7.783 1.00 5.36 H new ATOM 38 N HIS A 32 -5.355 3.415 7.051 1.00 3.99 N ATOM 39 CA HIS A 32 -4.558 4.598 6.739 1.00 3.72 C ATOM 40 C HIS A 32 -4.221 4.636 5.251 1.00 3.28 C ATOM 41 O HIS A 32 -4.305 3.622 4.557 1.00 3.48 O ATOM 42 CB HIS A 32 -3.267 4.623 7.575 1.00 4.19 C ATOM 43 CG HIS A 32 -2.231 3.618 7.155 1.00 4.51 C ATOM 44 ND1 HIS A 32 -0.999 3.975 6.643 1.00 5.02 N ATOM 45 CD2 HIS A 32 -2.246 2.265 7.178 1.00 4.92 C ATOM 46 CE1 HIS A 32 -0.307 2.884 6.368 1.00 5.59 C ATOM 47 NE2 HIS A 32 -1.041 1.834 6.683 1.00 5.58 N ATOM 0 H HIS A 32 -4.818 2.628 7.416 1.00 3.99 H new ATOM 0 HA HIS A 32 -5.148 5.480 6.989 1.00 3.72 H new ATOM 0 HB2 HIS A 32 -2.831 5.620 7.517 1.00 4.19 H new ATOM 0 HB3 HIS A 32 -3.523 4.447 8.620 1.00 4.19 H new ATOM 0 HD2 HIS A 32 -3.057 1.640 7.522 1.00 4.92 H new ATOM 0 HE1 HIS A 32 0.691 2.856 5.955 1.00 5.59 H new ATOM 0 HE2 HIS A 32 -0.759 0.860 6.576 1.00 5.58 H new ATOM 56 N LYS A 33 -3.831 5.808 4.779 1.00 2.89 N ATOM 57 CA LYS A 33 -3.582 6.031 3.358 1.00 2.52 C ATOM 58 C LYS A 33 -2.085 6.087 3.077 1.00 1.99 C ATOM 59 O LYS A 33 -1.286 6.343 3.980 1.00 2.02 O ATOM 60 CB LYS A 33 -4.219 7.356 2.928 1.00 2.75 C ATOM 61 CG LYS A 33 -3.595 8.565 3.612 1.00 3.08 C ATOM 62 CD LYS A 33 -4.283 9.863 3.231 1.00 3.49 C ATOM 63 CE LYS A 33 -5.706 9.921 3.757 1.00 3.96 C ATOM 64 NZ LYS A 33 -6.262 11.296 3.684 1.00 4.45 N ATOM 0 H LYS A 33 -3.678 6.630 5.363 1.00 2.89 H new ATOM 0 HA LYS A 33 -4.019 5.205 2.797 1.00 2.52 H new ATOM 0 HB2 LYS A 33 -4.122 7.466 1.848 1.00 2.75 H new ATOM 0 HB3 LYS A 33 -5.286 7.329 3.151 1.00 2.75 H new ATOM 0 HG2 LYS A 33 -3.645 8.434 4.693 1.00 3.08 H new ATOM 0 HG3 LYS A 33 -2.539 8.625 3.347 1.00 3.08 H new ATOM 0 HD2 LYS A 33 -3.715 10.705 3.626 1.00 3.49 H new ATOM 0 HD3 LYS A 33 -4.292 9.965 2.146 1.00 3.49 H new ATOM 0 HE2 LYS A 33 -6.335 9.243 3.181 1.00 3.96 H new ATOM 0 HE3 LYS A 33 -5.727 9.574 4.790 1.00 3.96 H new ATOM 0 HZ1 LYS A 33 -7.235 11.297 4.052 1.00 4.45 H new ATOM 0 HZ2 LYS A 33 -5.676 11.938 4.254 1.00 4.45 H new ATOM 0 HZ3 LYS A 33 -6.265 11.617 2.695 1.00 4.45 H new ATOM 78 N CYS A 34 -1.712 5.845 1.826 1.00 1.69 N ATOM 79 CA CYS A 34 -0.342 6.048 1.389 1.00 1.29 C ATOM 80 C CYS A 34 -0.082 7.535 1.173 1.00 1.25 C ATOM 81 O CYS A 34 -0.764 8.173 0.370 1.00 1.64 O ATOM 82 CB CYS A 34 -0.059 5.287 0.098 1.00 1.30 C ATOM 83 SG CYS A 34 0.978 3.820 0.296 1.00 1.39 S ATOM 0 H CYS A 34 -2.342 5.508 1.098 1.00 1.69 H new ATOM 0 HA CYS A 34 0.322 5.668 2.166 1.00 1.29 H new ATOM 0 HB2 CYS A 34 -1.008 4.987 -0.346 1.00 1.30 H new ATOM 0 HB3 CYS A 34 0.423 5.963 -0.608 1.00 1.30 H new ATOM 88 N PRO A 35 0.902 8.101 1.893 1.00 1.27 N ATOM 89 CA PRO A 35 1.161 9.546 1.931 1.00 1.57 C ATOM 90 C PRO A 35 1.162 10.210 0.555 1.00 1.54 C ATOM 91 O PRO A 35 0.337 11.084 0.285 1.00 1.89 O ATOM 92 CB PRO A 35 2.552 9.658 2.578 1.00 2.10 C ATOM 93 CG PRO A 35 3.061 8.258 2.703 1.00 2.23 C ATOM 94 CD PRO A 35 1.851 7.374 2.739 1.00 1.55 C ATOM 0 HA PRO A 35 0.372 10.062 2.479 1.00 1.57 H new ATOM 0 HB2 PRO A 35 3.220 10.263 1.965 1.00 2.10 H new ATOM 0 HB3 PRO A 35 2.491 10.140 3.554 1.00 2.10 H new ATOM 0 HG2 PRO A 35 3.705 8.002 1.862 1.00 2.23 H new ATOM 0 HG3 PRO A 35 3.656 8.140 3.608 1.00 2.23 H new ATOM 0 HD2 PRO A 35 2.064 6.379 2.348 1.00 1.55 H new ATOM 0 HD3 PRO A 35 1.473 7.244 3.753 1.00 1.55 H new ATOM 102 N HIS A 36 2.067 9.780 -0.319 1.00 1.67 N ATOM 103 CA HIS A 36 2.227 10.421 -1.623 1.00 2.05 C ATOM 104 C HIS A 36 1.516 9.652 -2.734 1.00 1.57 C ATOM 105 O HIS A 36 1.419 10.132 -3.860 1.00 1.95 O ATOM 106 CB HIS A 36 3.715 10.587 -1.975 1.00 2.81 C ATOM 107 CG HIS A 36 4.479 9.297 -2.109 1.00 3.37 C ATOM 108 ND1 HIS A 36 4.523 8.556 -3.274 1.00 3.96 N ATOM 109 CD2 HIS A 36 5.242 8.622 -1.215 1.00 3.98 C ATOM 110 CE1 HIS A 36 5.276 7.489 -3.087 1.00 4.68 C ATOM 111 NE2 HIS A 36 5.726 7.503 -1.848 1.00 4.73 N ATOM 0 H HIS A 36 2.698 8.996 -0.151 1.00 1.67 H new ATOM 0 HA HIS A 36 1.764 11.405 -1.547 1.00 2.05 H new ATOM 0 HB2 HIS A 36 3.793 11.138 -2.912 1.00 2.81 H new ATOM 0 HB3 HIS A 36 4.190 11.196 -1.206 1.00 2.81 H new ATOM 0 HD2 HIS A 36 5.434 8.911 -0.192 1.00 3.98 H new ATOM 0 HE1 HIS A 36 5.488 6.730 -3.826 1.00 4.68 H new ATOM 0 HE2 HIS A 36 6.333 6.799 -1.429 1.00 4.73 H new ATOM 120 N CYS A 37 1.028 8.460 -2.424 1.00 0.99 N ATOM 121 CA CYS A 37 0.422 7.614 -3.441 1.00 0.65 C ATOM 122 C CYS A 37 -1.068 7.911 -3.577 1.00 0.71 C ATOM 123 O CYS A 37 -1.857 7.621 -2.674 1.00 1.17 O ATOM 124 CB CYS A 37 0.622 6.146 -3.093 1.00 0.87 C ATOM 125 SG CYS A 37 2.305 5.717 -2.590 1.00 1.15 S ATOM 0 H CYS A 37 1.039 8.060 -1.486 1.00 0.99 H new ATOM 0 HA CYS A 37 0.909 7.828 -4.393 1.00 0.65 H new ATOM 0 HB2 CYS A 37 -0.063 5.880 -2.288 1.00 0.87 H new ATOM 0 HB3 CYS A 37 0.349 5.540 -3.957 1.00 0.87 H new ATOM 130 N ASP A 38 -1.441 8.484 -4.713 1.00 0.86 N ATOM 131 CA ASP A 38 -2.826 8.855 -4.975 1.00 1.39 C ATOM 132 C ASP A 38 -3.613 7.672 -5.533 1.00 1.35 C ATOM 133 O ASP A 38 -4.824 7.563 -5.321 1.00 1.67 O ATOM 134 CB ASP A 38 -2.886 10.025 -5.963 1.00 1.93 C ATOM 135 CG ASP A 38 -2.455 9.634 -7.367 1.00 2.68 C ATOM 136 OD1 ASP A 38 -1.242 9.457 -7.590 1.00 3.24 O ATOM 137 OD2 ASP A 38 -3.328 9.506 -8.254 1.00 3.17 O ATOM 0 H ASP A 38 -0.798 8.704 -5.474 1.00 0.86 H new ATOM 0 HA ASP A 38 -3.276 9.158 -4.030 1.00 1.39 H new ATOM 0 HB2 ASP A 38 -3.903 10.415 -5.996 1.00 1.93 H new ATOM 0 HB3 ASP A 38 -2.247 10.831 -5.603 1.00 1.93 H new ATOM 142 N LYS A 39 -2.918 6.784 -6.234 1.00 1.12 N ATOM 143 CA LYS A 39 -3.566 5.660 -6.900 1.00 1.22 C ATOM 144 C LYS A 39 -4.072 4.632 -5.897 1.00 1.24 C ATOM 145 O LYS A 39 -3.453 4.394 -4.857 1.00 1.35 O ATOM 146 CB LYS A 39 -2.609 4.999 -7.896 1.00 1.34 C ATOM 147 CG LYS A 39 -1.345 4.440 -7.261 1.00 1.42 C ATOM 148 CD LYS A 39 -0.455 3.764 -8.292 1.00 1.58 C ATOM 149 CE LYS A 39 -1.128 2.553 -8.918 1.00 2.13 C ATOM 150 NZ LYS A 39 -0.266 1.910 -9.943 1.00 2.64 N ATOM 0 H LYS A 39 -1.906 6.820 -6.356 1.00 1.12 H new ATOM 0 HA LYS A 39 -4.426 6.052 -7.443 1.00 1.22 H new ATOM 0 HB2 LYS A 39 -3.134 4.192 -8.408 1.00 1.34 H new ATOM 0 HB3 LYS A 39 -2.330 5.729 -8.655 1.00 1.34 H new ATOM 0 HG2 LYS A 39 -0.794 5.245 -6.775 1.00 1.42 H new ATOM 0 HG3 LYS A 39 -1.613 3.724 -6.484 1.00 1.42 H new ATOM 0 HD2 LYS A 39 -0.197 4.479 -9.073 1.00 1.58 H new ATOM 0 HD3 LYS A 39 0.478 3.457 -7.820 1.00 1.58 H new ATOM 0 HE2 LYS A 39 -1.369 1.829 -8.140 1.00 2.13 H new ATOM 0 HE3 LYS A 39 -2.070 2.856 -9.374 1.00 2.13 H new ATOM 0 HZ1 LYS A 39 -0.760 1.089 -10.346 1.00 2.64 H new ATOM 0 HZ2 LYS A 39 -0.056 2.593 -10.699 1.00 2.64 H new ATOM 0 HZ3 LYS A 39 0.623 1.597 -9.503 1.00 2.64 H new ATOM 164 N LYS A 40 -5.206 4.030 -6.216 1.00 1.35 N ATOM 165 CA LYS A 40 -5.832 3.057 -5.337 1.00 1.51 C ATOM 166 C LYS A 40 -6.052 1.754 -6.095 1.00 1.39 C ATOM 167 O LYS A 40 -6.322 1.774 -7.298 1.00 1.52 O ATOM 168 CB LYS A 40 -7.164 3.604 -4.824 1.00 1.95 C ATOM 169 CG LYS A 40 -7.043 4.979 -4.182 1.00 2.36 C ATOM 170 CD LYS A 40 -8.401 5.595 -3.907 1.00 2.82 C ATOM 171 CE LYS A 40 -8.270 7.017 -3.387 1.00 3.15 C ATOM 172 NZ LYS A 40 -7.535 7.900 -4.336 1.00 3.47 N ATOM 0 H LYS A 40 -5.715 4.200 -7.084 1.00 1.35 H new ATOM 0 HA LYS A 40 -5.181 2.865 -4.484 1.00 1.51 H new ATOM 0 HB2 LYS A 40 -7.870 3.658 -5.653 1.00 1.95 H new ATOM 0 HB3 LYS A 40 -7.579 2.906 -4.097 1.00 1.95 H new ATOM 0 HG2 LYS A 40 -6.486 4.896 -3.249 1.00 2.36 H new ATOM 0 HG3 LYS A 40 -6.472 5.637 -4.837 1.00 2.36 H new ATOM 0 HD2 LYS A 40 -8.995 5.594 -4.821 1.00 2.82 H new ATOM 0 HD3 LYS A 40 -8.937 4.987 -3.178 1.00 2.82 H new ATOM 0 HE2 LYS A 40 -9.263 7.428 -3.206 1.00 3.15 H new ATOM 0 HE3 LYS A 40 -7.751 7.005 -2.429 1.00 3.15 H new ATOM 0 HZ1 LYS A 40 -7.658 8.893 -4.053 1.00 3.47 H new ATOM 0 HZ2 LYS A 40 -6.523 7.659 -4.322 1.00 3.47 H new ATOM 0 HZ3 LYS A 40 -7.910 7.765 -5.297 1.00 3.47 H new ATOM 186 N PHE A 41 -5.919 0.626 -5.409 1.00 1.36 N ATOM 187 CA PHE A 41 -6.070 -0.678 -6.050 1.00 1.38 C ATOM 188 C PHE A 41 -6.297 -1.776 -5.016 1.00 1.23 C ATOM 189 O PHE A 41 -6.476 -1.487 -3.831 1.00 1.33 O ATOM 190 CB PHE A 41 -4.846 -1.003 -6.926 1.00 1.59 C ATOM 191 CG PHE A 41 -3.521 -0.813 -6.235 1.00 1.50 C ATOM 192 CD1 PHE A 41 -2.944 -1.851 -5.519 1.00 1.77 C ATOM 193 CD2 PHE A 41 -2.861 0.404 -6.286 1.00 1.78 C ATOM 194 CE1 PHE A 41 -1.729 -1.683 -4.879 1.00 2.08 C ATOM 195 CE2 PHE A 41 -1.647 0.579 -5.649 1.00 2.12 C ATOM 196 CZ PHE A 41 -1.063 -0.460 -4.979 1.00 2.17 C ATOM 0 H PHE A 41 -5.708 0.585 -4.412 1.00 1.36 H new ATOM 0 HA PHE A 41 -6.949 -0.633 -6.693 1.00 1.38 H new ATOM 0 HB2 PHE A 41 -4.921 -2.036 -7.265 1.00 1.59 H new ATOM 0 HB3 PHE A 41 -4.873 -0.373 -7.815 1.00 1.59 H new ATOM 0 HD1 PHE A 41 -3.450 -2.803 -5.460 1.00 1.77 H new ATOM 0 HD2 PHE A 41 -3.301 1.227 -6.830 1.00 1.78 H new ATOM 0 HE1 PHE A 41 -1.299 -2.492 -4.307 1.00 2.08 H new ATOM 0 HE2 PHE A 41 -1.157 1.541 -5.681 1.00 2.12 H new ATOM 0 HZ PHE A 41 -0.089 -0.335 -4.528 1.00 2.17 H new ATOM 206 N ASN A 42 -6.297 -3.025 -5.483 1.00 1.22 N ATOM 207 CA ASN A 42 -6.521 -4.194 -4.627 1.00 1.27 C ATOM 208 C ASN A 42 -5.631 -4.166 -3.391 1.00 1.10 C ATOM 209 O ASN A 42 -4.407 -4.083 -3.492 1.00 0.82 O ATOM 210 CB ASN A 42 -6.269 -5.484 -5.416 1.00 1.38 C ATOM 211 CG ASN A 42 -6.262 -6.728 -4.544 1.00 1.96 C ATOM 212 OD1 ASN A 42 -5.209 -7.166 -4.076 1.00 2.62 O ATOM 213 ND2 ASN A 42 -7.435 -7.291 -4.308 1.00 2.54 N ATOM 0 H ASN A 42 -6.142 -3.256 -6.464 1.00 1.22 H new ATOM 0 HA ASN A 42 -7.559 -4.164 -4.296 1.00 1.27 H new ATOM 0 HB2 ASN A 42 -7.037 -5.590 -6.182 1.00 1.38 H new ATOM 0 HB3 ASN A 42 -5.312 -5.405 -5.933 1.00 1.38 H new ATOM 0 HD21 ASN A 42 -7.493 -8.121 -3.718 1.00 2.54 H new ATOM 0 HD22 ASN A 42 -8.282 -6.895 -4.716 1.00 2.54 H new ATOM 220 N GLN A 43 -6.262 -4.258 -2.229 1.00 1.58 N ATOM 221 CA GLN A 43 -5.561 -4.141 -0.962 1.00 1.83 C ATOM 222 C GLN A 43 -5.040 -5.491 -0.496 1.00 1.49 C ATOM 223 O GLN A 43 -3.894 -5.599 -0.067 1.00 1.67 O ATOM 224 CB GLN A 43 -6.496 -3.547 0.091 1.00 2.54 C ATOM 225 CG GLN A 43 -5.859 -3.357 1.456 1.00 3.27 C ATOM 226 CD GLN A 43 -6.796 -2.682 2.438 1.00 3.84 C ATOM 227 OE1 GLN A 43 -6.734 -2.930 3.642 1.00 4.35 O ATOM 228 NE2 GLN A 43 -7.667 -1.823 1.931 1.00 4.23 N ATOM 0 H GLN A 43 -7.266 -4.415 -2.140 1.00 1.58 H new ATOM 0 HA GLN A 43 -4.705 -3.481 -1.102 1.00 1.83 H new ATOM 0 HB2 GLN A 43 -6.859 -2.583 -0.265 1.00 2.54 H new ATOM 0 HB3 GLN A 43 -7.365 -4.196 0.196 1.00 2.54 H new ATOM 0 HG2 GLN A 43 -5.558 -4.327 1.852 1.00 3.27 H new ATOM 0 HG3 GLN A 43 -4.953 -2.760 1.352 1.00 3.27 H new ATOM 0 HE21 GLN A 43 -7.684 -1.647 0.926 1.00 4.23 H new ATOM 0 HE22 GLN A 43 -8.321 -1.337 2.545 1.00 4.23 H new ATOM 237 N VAL A 44 -5.885 -6.509 -0.606 1.00 1.21 N ATOM 238 CA VAL A 44 -5.580 -7.839 -0.082 1.00 1.03 C ATOM 239 C VAL A 44 -4.229 -8.355 -0.573 1.00 0.76 C ATOM 240 O VAL A 44 -3.355 -8.689 0.223 1.00 0.82 O ATOM 241 CB VAL A 44 -6.677 -8.853 -0.471 1.00 1.23 C ATOM 242 CG1 VAL A 44 -6.385 -10.223 0.122 1.00 1.48 C ATOM 243 CG2 VAL A 44 -8.047 -8.358 -0.031 1.00 1.81 C ATOM 0 H VAL A 44 -6.797 -6.439 -1.058 1.00 1.21 H new ATOM 0 HA VAL A 44 -5.540 -7.740 1.003 1.00 1.03 H new ATOM 0 HB VAL A 44 -6.680 -8.948 -1.557 1.00 1.23 H new ATOM 0 HG11 VAL A 44 -7.172 -10.920 -0.166 1.00 1.48 H new ATOM 0 HG12 VAL A 44 -5.426 -10.584 -0.251 1.00 1.48 H new ATOM 0 HG13 VAL A 44 -6.347 -10.148 1.209 1.00 1.48 H new ATOM 0 HG21 VAL A 44 -8.806 -9.087 -0.315 1.00 1.81 H new ATOM 0 HG22 VAL A 44 -8.056 -8.227 1.051 1.00 1.81 H new ATOM 0 HG23 VAL A 44 -8.262 -7.405 -0.514 1.00 1.81 H new ATOM 253 N GLY A 45 -4.065 -8.436 -1.880 1.00 0.72 N ATOM 254 CA GLY A 45 -2.825 -8.936 -2.427 1.00 0.88 C ATOM 255 C GLY A 45 -1.818 -7.841 -2.712 1.00 0.98 C ATOM 256 O GLY A 45 -0.734 -7.815 -2.125 1.00 1.05 O ATOM 0 H GLY A 45 -4.765 -8.166 -2.571 1.00 0.72 H new ATOM 0 HA2 GLY A 45 -2.389 -9.650 -1.729 1.00 0.88 H new ATOM 0 HA3 GLY A 45 -3.034 -9.478 -3.349 1.00 0.88 H new ATOM 260 N ASN A 46 -2.191 -6.915 -3.588 1.00 1.16 N ATOM 261 CA ASN A 46 -1.240 -5.949 -4.134 1.00 1.54 C ATOM 262 C ASN A 46 -0.862 -4.864 -3.134 1.00 1.33 C ATOM 263 O ASN A 46 0.320 -4.645 -2.882 1.00 1.31 O ATOM 264 CB ASN A 46 -1.788 -5.319 -5.419 1.00 2.04 C ATOM 265 CG ASN A 46 -1.871 -6.321 -6.551 1.00 2.90 C ATOM 266 OD1 ASN A 46 -1.099 -7.282 -6.602 1.00 3.26 O ATOM 267 ND2 ASN A 46 -2.794 -6.107 -7.473 1.00 3.74 N ATOM 0 H ASN A 46 -3.144 -6.811 -3.936 1.00 1.16 H new ATOM 0 HA ASN A 46 -0.330 -6.503 -4.363 1.00 1.54 H new ATOM 0 HB2 ASN A 46 -2.778 -4.906 -5.227 1.00 2.04 H new ATOM 0 HB3 ASN A 46 -1.149 -4.488 -5.717 1.00 2.04 H new ATOM 0 HD21 ASN A 46 -2.886 -6.748 -8.261 1.00 3.74 H new ATOM 0 HD22 ASN A 46 -3.414 -5.301 -7.396 1.00 3.74 H new ATOM 274 N LEU A 47 -1.852 -4.196 -2.556 1.00 1.27 N ATOM 275 CA LEU A 47 -1.582 -3.064 -1.669 1.00 1.23 C ATOM 276 C LEU A 47 -0.784 -3.495 -0.441 1.00 0.93 C ATOM 277 O LEU A 47 0.115 -2.783 -0.009 1.00 0.89 O ATOM 278 CB LEU A 47 -2.876 -2.366 -1.246 1.00 1.43 C ATOM 279 CG LEU A 47 -2.687 -1.085 -0.427 1.00 1.47 C ATOM 280 CD1 LEU A 47 -1.882 -0.060 -1.213 1.00 1.64 C ATOM 281 CD2 LEU A 47 -4.035 -0.508 -0.028 1.00 1.72 C ATOM 0 H LEU A 47 -2.841 -4.413 -2.681 1.00 1.27 H new ATOM 0 HA LEU A 47 -0.979 -2.352 -2.233 1.00 1.23 H new ATOM 0 HB2 LEU A 47 -3.450 -2.125 -2.141 1.00 1.43 H new ATOM 0 HB3 LEU A 47 -3.474 -3.066 -0.663 1.00 1.43 H new ATOM 0 HG LEU A 47 -2.134 -1.334 0.479 1.00 1.47 H new ATOM 0 HD11 LEU A 47 -1.759 0.842 -0.614 1.00 1.64 H new ATOM 0 HD12 LEU A 47 -0.902 -0.473 -1.453 1.00 1.64 H new ATOM 0 HD13 LEU A 47 -2.408 0.186 -2.136 1.00 1.64 H new ATOM 0 HD21 LEU A 47 -3.884 0.402 0.553 1.00 1.72 H new ATOM 0 HD22 LEU A 47 -4.610 -0.275 -0.924 1.00 1.72 H new ATOM 0 HD23 LEU A 47 -4.579 -1.236 0.573 1.00 1.72 H new ATOM 293 N LYS A 48 -1.097 -4.662 0.114 1.00 0.78 N ATOM 294 CA LYS A 48 -0.348 -5.175 1.258 1.00 0.59 C ATOM 295 C LYS A 48 1.111 -5.424 0.886 1.00 0.52 C ATOM 296 O LYS A 48 2.016 -5.114 1.659 1.00 0.49 O ATOM 297 CB LYS A 48 -0.984 -6.455 1.800 1.00 0.61 C ATOM 298 CG LYS A 48 -2.271 -6.210 2.577 1.00 1.23 C ATOM 299 CD LYS A 48 -2.903 -7.520 3.019 1.00 1.75 C ATOM 300 CE LYS A 48 -1.988 -8.304 3.946 1.00 2.36 C ATOM 301 NZ LYS A 48 -2.444 -9.709 4.105 1.00 2.79 N ATOM 0 H LYS A 48 -1.855 -5.265 -0.205 1.00 0.78 H new ATOM 0 HA LYS A 48 -0.380 -4.418 2.042 1.00 0.59 H new ATOM 0 HB2 LYS A 48 -1.193 -7.128 0.969 1.00 0.61 H new ATOM 0 HB3 LYS A 48 -0.268 -6.961 2.448 1.00 0.61 H new ATOM 0 HG2 LYS A 48 -2.060 -5.592 3.450 1.00 1.23 H new ATOM 0 HG3 LYS A 48 -2.974 -5.655 1.956 1.00 1.23 H new ATOM 0 HD2 LYS A 48 -3.846 -7.316 3.526 1.00 1.75 H new ATOM 0 HD3 LYS A 48 -3.137 -8.125 2.143 1.00 1.75 H new ATOM 0 HE2 LYS A 48 -0.972 -8.293 3.550 1.00 2.36 H new ATOM 0 HE3 LYS A 48 -1.955 -7.819 4.922 1.00 2.36 H new ATOM 0 HZ1 LYS A 48 -1.797 -10.214 4.744 1.00 2.79 H new ATOM 0 HZ2 LYS A 48 -3.404 -9.719 4.506 1.00 2.79 H new ATOM 0 HZ3 LYS A 48 -2.451 -10.179 3.177 1.00 2.79 H new ATOM 315 N ALA A 49 1.331 -5.965 -0.309 1.00 0.63 N ATOM 316 CA ALA A 49 2.686 -6.193 -0.809 1.00 0.71 C ATOM 317 C ALA A 49 3.373 -4.862 -1.115 1.00 0.73 C ATOM 318 O ALA A 49 4.592 -4.720 -0.970 1.00 0.74 O ATOM 319 CB ALA A 49 2.652 -7.072 -2.051 1.00 0.91 C ATOM 0 H ALA A 49 0.591 -6.254 -0.949 1.00 0.63 H new ATOM 0 HA ALA A 49 3.258 -6.707 -0.037 1.00 0.71 H new ATOM 0 HB1 ALA A 49 3.668 -7.232 -2.411 1.00 0.91 H new ATOM 0 HB2 ALA A 49 2.198 -8.032 -1.805 1.00 0.91 H new ATOM 0 HB3 ALA A 49 2.065 -6.582 -2.828 1.00 0.91 H new ATOM 325 N HIS A 50 2.575 -3.892 -1.531 1.00 0.79 N ATOM 326 CA HIS A 50 3.059 -2.548 -1.804 1.00 0.87 C ATOM 327 C HIS A 50 3.436 -1.851 -0.498 1.00 0.71 C ATOM 328 O HIS A 50 4.388 -1.075 -0.445 1.00 0.67 O ATOM 329 CB HIS A 50 1.985 -1.760 -2.567 1.00 1.09 C ATOM 330 CG HIS A 50 2.351 -0.337 -2.847 1.00 1.12 C ATOM 331 ND1 HIS A 50 3.099 0.071 -3.926 1.00 1.44 N ATOM 332 CD2 HIS A 50 2.051 0.785 -2.154 1.00 1.04 C ATOM 333 CE1 HIS A 50 3.232 1.398 -3.857 1.00 1.39 C ATOM 334 NE2 HIS A 50 2.610 1.884 -2.797 1.00 1.12 N ATOM 0 H HIS A 50 1.575 -4.014 -1.689 1.00 0.79 H new ATOM 0 HA HIS A 50 3.953 -2.600 -2.425 1.00 0.87 H new ATOM 0 HB2 HIS A 50 1.783 -2.264 -3.512 1.00 1.09 H new ATOM 0 HB3 HIS A 50 1.059 -1.779 -1.992 1.00 1.09 H new ATOM 0 HD1 HIS A 50 3.485 -0.533 -4.652 1.00 1.44 H new ATOM 0 HD2 HIS A 50 1.469 0.822 -1.245 1.00 1.04 H new ATOM 0 HE1 HIS A 50 3.776 1.996 -4.573 1.00 1.39 H new ATOM 342 N LEU A 51 2.685 -2.134 0.555 1.00 0.67 N ATOM 343 CA LEU A 51 3.010 -1.620 1.878 1.00 0.63 C ATOM 344 C LEU A 51 4.323 -2.217 2.361 1.00 0.48 C ATOM 345 O LEU A 51 5.068 -1.576 3.102 1.00 0.52 O ATOM 346 CB LEU A 51 1.886 -1.927 2.875 1.00 0.72 C ATOM 347 CG LEU A 51 0.542 -1.267 2.566 1.00 1.02 C ATOM 348 CD1 LEU A 51 -0.515 -1.715 3.564 1.00 1.39 C ATOM 349 CD2 LEU A 51 0.678 0.248 2.574 1.00 1.18 C ATOM 0 H LEU A 51 1.848 -2.716 0.520 1.00 0.67 H new ATOM 0 HA LEU A 51 3.116 -0.537 1.810 1.00 0.63 H new ATOM 0 HB2 LEU A 51 1.742 -3.007 2.914 1.00 0.72 H new ATOM 0 HB3 LEU A 51 2.207 -1.612 3.868 1.00 0.72 H new ATOM 0 HG LEU A 51 0.226 -1.578 1.570 1.00 1.02 H new ATOM 0 HD11 LEU A 51 -1.465 -1.235 3.328 1.00 1.39 H new ATOM 0 HD12 LEU A 51 -0.632 -2.797 3.509 1.00 1.39 H new ATOM 0 HD13 LEU A 51 -0.207 -1.434 4.571 1.00 1.39 H new ATOM 0 HD21 LEU A 51 -0.288 0.701 2.352 1.00 1.18 H new ATOM 0 HD22 LEU A 51 1.017 0.578 3.556 1.00 1.18 H new ATOM 0 HD23 LEU A 51 1.403 0.552 1.819 1.00 1.18 H new ATOM 361 N LYS A 52 4.615 -3.437 1.917 1.00 0.42 N ATOM 362 CA LYS A 52 5.868 -4.097 2.263 1.00 0.43 C ATOM 363 C LYS A 52 7.047 -3.288 1.742 1.00 0.46 C ATOM 364 O LYS A 52 7.974 -2.980 2.485 1.00 0.56 O ATOM 365 CB LYS A 52 5.927 -5.516 1.683 1.00 0.55 C ATOM 366 CG LYS A 52 4.810 -6.433 2.151 1.00 1.02 C ATOM 367 CD LYS A 52 4.875 -6.691 3.647 1.00 1.66 C ATOM 368 CE LYS A 52 3.786 -7.656 4.079 1.00 2.14 C ATOM 369 NZ LYS A 52 3.827 -7.932 5.538 1.00 2.82 N ATOM 0 H LYS A 52 4.000 -3.987 1.317 1.00 0.42 H new ATOM 0 HA LYS A 52 5.921 -4.164 3.350 1.00 0.43 H new ATOM 0 HB2 LYS A 52 5.896 -5.452 0.595 1.00 0.55 H new ATOM 0 HB3 LYS A 52 6.884 -5.965 1.949 1.00 0.55 H new ATOM 0 HG2 LYS A 52 3.847 -5.988 1.901 1.00 1.02 H new ATOM 0 HG3 LYS A 52 4.871 -7.381 1.617 1.00 1.02 H new ATOM 0 HD2 LYS A 52 5.852 -7.099 3.907 1.00 1.66 H new ATOM 0 HD3 LYS A 52 4.768 -5.750 4.187 1.00 1.66 H new ATOM 0 HE2 LYS A 52 2.812 -7.243 3.816 1.00 2.14 H new ATOM 0 HE3 LYS A 52 3.894 -8.592 3.531 1.00 2.14 H new ATOM 0 HZ1 LYS A 52 3.066 -8.595 5.787 1.00 2.82 H new ATOM 0 HZ2 LYS A 52 4.746 -8.350 5.786 1.00 2.82 H new ATOM 0 HZ3 LYS A 52 3.698 -7.044 6.063 1.00 2.82 H new ATOM 383 N ILE A 53 6.992 -2.910 0.467 1.00 0.49 N ATOM 384 CA ILE A 53 8.100 -2.186 -0.154 1.00 0.58 C ATOM 385 C ILE A 53 8.195 -0.748 0.376 1.00 0.56 C ATOM 386 O ILE A 53 9.199 -0.063 0.173 1.00 0.66 O ATOM 387 CB ILE A 53 7.993 -2.189 -1.703 1.00 0.74 C ATOM 388 CG1 ILE A 53 9.307 -1.709 -2.336 1.00 1.49 C ATOM 389 CG2 ILE A 53 6.834 -1.324 -2.177 1.00 1.56 C ATOM 390 CD1 ILE A 53 9.312 -1.757 -3.849 1.00 2.10 C ATOM 0 H ILE A 53 6.201 -3.090 -0.151 1.00 0.49 H new ATOM 0 HA ILE A 53 9.015 -2.712 0.118 1.00 0.58 H new ATOM 0 HB ILE A 53 7.804 -3.214 -2.021 1.00 0.74 H new ATOM 0 HG12 ILE A 53 9.502 -0.686 -2.014 1.00 1.49 H new ATOM 0 HG13 ILE A 53 10.126 -2.323 -1.960 1.00 1.49 H new ATOM 0 HG21 ILE A 53 6.785 -1.346 -3.266 1.00 1.56 H new ATOM 0 HG22 ILE A 53 5.901 -1.707 -1.764 1.00 1.56 H new ATOM 0 HG23 ILE A 53 6.985 -0.298 -1.841 1.00 1.56 H new ATOM 0 HD11 ILE A 53 10.273 -1.403 -4.221 1.00 2.10 H new ATOM 0 HD12 ILE A 53 9.150 -2.782 -4.181 1.00 2.10 H new ATOM 0 HD13 ILE A 53 8.516 -1.120 -4.236 1.00 2.10 H new ATOM 402 N HIS A 54 7.151 -0.296 1.066 1.00 0.54 N ATOM 403 CA HIS A 54 7.170 1.018 1.701 1.00 0.63 C ATOM 404 C HIS A 54 7.902 0.976 3.037 1.00 0.66 C ATOM 405 O HIS A 54 8.681 1.875 3.359 1.00 0.80 O ATOM 406 CB HIS A 54 5.749 1.542 1.930 1.00 0.75 C ATOM 407 CG HIS A 54 5.221 2.394 0.819 1.00 0.92 C ATOM 408 ND1 HIS A 54 5.532 3.725 0.657 1.00 1.31 N ATOM 409 CD2 HIS A 54 4.364 2.088 -0.183 1.00 0.94 C ATOM 410 CE1 HIS A 54 4.864 4.176 -0.412 1.00 1.44 C ATOM 411 NE2 HIS A 54 4.139 3.223 -0.958 1.00 1.21 N ATOM 0 H HIS A 54 6.285 -0.818 1.199 1.00 0.54 H new ATOM 0 HA HIS A 54 7.698 1.689 1.024 1.00 0.63 H new ATOM 0 HB2 HIS A 54 5.080 0.693 2.071 1.00 0.75 H new ATOM 0 HB3 HIS A 54 5.732 2.119 2.855 1.00 0.75 H new ATOM 0 HD1 HIS A 54 6.160 4.271 1.247 1.00 1.31 H new ATOM 0 HD2 HIS A 54 3.924 1.117 -0.354 1.00 0.94 H new ATOM 0 HE1 HIS A 54 4.914 5.191 -0.779 1.00 1.44 H new ATOM 419 N ILE A 55 7.645 -0.066 3.819 1.00 0.63 N ATOM 420 CA ILE A 55 8.209 -0.162 5.163 1.00 0.78 C ATOM 421 C ILE A 55 9.552 -0.883 5.163 1.00 0.81 C ATOM 422 O ILE A 55 10.381 -0.656 6.043 1.00 1.03 O ATOM 423 CB ILE A 55 7.247 -0.876 6.139 1.00 0.86 C ATOM 424 CG1 ILE A 55 6.929 -2.294 5.655 1.00 1.20 C ATOM 425 CG2 ILE A 55 5.969 -0.065 6.299 1.00 1.81 C ATOM 426 CD1 ILE A 55 6.046 -3.082 6.601 1.00 1.40 C ATOM 0 H ILE A 55 7.054 -0.852 3.549 1.00 0.63 H new ATOM 0 HA ILE A 55 8.359 0.863 5.503 1.00 0.78 H new ATOM 0 HB ILE A 55 7.736 -0.956 7.110 1.00 0.86 H new ATOM 0 HG12 ILE A 55 6.440 -2.234 4.682 1.00 1.20 H new ATOM 0 HG13 ILE A 55 7.864 -2.836 5.510 1.00 1.20 H new ATOM 0 HG21 ILE A 55 5.297 -0.576 6.989 1.00 1.81 H new ATOM 0 HG22 ILE A 55 6.211 0.922 6.693 1.00 1.81 H new ATOM 0 HG23 ILE A 55 5.482 0.041 5.330 1.00 1.81 H new ATOM 0 HD11 ILE A 55 5.866 -4.075 6.189 1.00 1.40 H new ATOM 0 HD12 ILE A 55 6.540 -3.175 7.568 1.00 1.40 H new ATOM 0 HD13 ILE A 55 5.095 -2.564 6.728 1.00 1.40 H new ATOM 438 N ALA A 56 9.764 -1.743 4.179 1.00 0.85 N ATOM 439 CA ALA A 56 11.004 -2.498 4.082 1.00 0.97 C ATOM 440 C ALA A 56 11.999 -1.792 3.174 1.00 1.02 C ATOM 441 O ALA A 56 11.623 -0.983 2.321 1.00 1.50 O ATOM 442 CB ALA A 56 10.731 -3.908 3.576 1.00 1.46 C ATOM 0 H ALA A 56 9.093 -1.936 3.435 1.00 0.85 H new ATOM 0 HA ALA A 56 11.440 -2.564 5.079 1.00 0.97 H new ATOM 0 HB1 ALA A 56 11.669 -4.459 3.509 1.00 1.46 H new ATOM 0 HB2 ALA A 56 10.059 -4.418 4.266 1.00 1.46 H new ATOM 0 HB3 ALA A 56 10.269 -3.858 2.590 1.00 1.46 H new ATOM 448 N ASP A 57 13.273 -2.094 3.369 1.00 1.01 N ATOM 449 CA ASP A 57 14.333 -1.509 2.561 1.00 1.41 C ATOM 450 C ASP A 57 14.571 -2.334 1.310 1.00 1.54 C ATOM 451 O ASP A 57 15.075 -3.455 1.381 1.00 1.46 O ATOM 452 CB ASP A 57 15.630 -1.400 3.363 1.00 1.80 C ATOM 453 CG ASP A 57 15.585 -0.283 4.382 1.00 2.22 C ATOM 454 OD1 ASP A 57 15.810 0.885 4.006 1.00 2.62 O ATOM 455 OD2 ASP A 57 15.328 -0.571 5.571 1.00 2.82 O ATOM 0 H ASP A 57 13.600 -2.744 4.084 1.00 1.01 H new ATOM 0 HA ASP A 57 14.016 -0.508 2.269 1.00 1.41 H new ATOM 0 HB2 ASP A 57 15.820 -2.345 3.872 1.00 1.80 H new ATOM 0 HB3 ASP A 57 16.463 -1.232 2.680 1.00 1.80 H new ATOM 460 N GLY A 58 14.197 -1.783 0.169 1.00 2.05 N ATOM 461 CA GLY A 58 14.429 -2.463 -1.083 1.00 2.42 C ATOM 462 C GLY A 58 15.379 -1.686 -1.958 1.00 2.82 C ATOM 463 O GLY A 58 14.906 -0.889 -2.791 1.00 3.09 O ATOM 0 H GLY A 58 13.737 -0.876 0.088 1.00 2.05 H new ATOM 0 HA2 GLY A 58 14.837 -3.455 -0.891 1.00 2.42 H new ATOM 0 HA3 GLY A 58 13.482 -2.603 -1.605 1.00 2.42 H new TER 467 GLY A 58 HETATM 468 ZN ZN A 201 2.280 3.626 -1.602 1.00 1.08 ZN