USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 223 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 Single : A 5 THR OG1 : rot -6:sc= 1.16 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot -140:sc= 0 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -173:sc=-0.000866 (180deg=-0.0759) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -0.0129 X(o=-0.013,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 168:sc= 0.337 (180deg=0.129) USER MOD Single : A 32 ASN : amide:sc= -0.208 K(o=-0.21,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 24 N CYS A 3 -6.278 -2.666 -3.571 1.00 0.70 N ATOM 25 CA CYS A 3 -6.401 -3.160 -2.210 1.00 0.56 C ATOM 26 C CYS A 3 -7.839 -3.366 -1.781 1.00 0.61 C ATOM 27 O CYS A 3 -8.782 -2.895 -2.420 1.00 0.78 O ATOM 28 CB CYS A 3 -5.772 -2.154 -1.261 1.00 0.61 C ATOM 29 SG CYS A 3 -6.282 -0.434 -1.591 1.00 1.11 S ATOM 0 HA CYS A 3 -5.898 -4.126 -2.178 1.00 0.56 H new ATOM 0 HB2 CYS A 3 -6.039 -2.415 -0.237 1.00 0.61 H new ATOM 0 HB3 CYS A 3 -4.687 -2.224 -1.335 1.00 0.61 H new ATOM 34 N ARG A 4 -7.979 -4.102 -0.691 1.00 0.59 N ATOM 35 CA ARG A 4 -9.185 -4.130 0.081 1.00 0.69 C ATOM 36 C ARG A 4 -8.908 -3.422 1.397 1.00 0.61 C ATOM 37 O ARG A 4 -9.747 -2.703 1.939 1.00 0.77 O ATOM 38 CB ARG A 4 -9.590 -5.572 0.343 1.00 0.84 C ATOM 39 CG ARG A 4 -10.183 -6.280 -0.853 1.00 1.19 C ATOM 40 CD ARG A 4 -10.497 -7.731 -0.534 1.00 1.97 C ATOM 41 NE ARG A 4 -11.367 -7.854 0.628 1.00 2.75 N ATOM 42 CZ ARG A 4 -11.466 -8.957 1.369 1.00 3.73 C ATOM 43 NH1 ARG A 4 -10.771 -10.041 1.050 1.00 4.13 N ATOM 44 NH2 ARG A 4 -12.260 -8.972 2.431 1.00 4.64 N ATOM 0 H ARG A 4 -7.241 -4.701 -0.322 1.00 0.59 H new ATOM 0 HA ARG A 4 -9.996 -3.635 -0.453 1.00 0.69 H new ATOM 0 HB2 ARG A 4 -8.715 -6.127 0.681 1.00 0.84 H new ATOM 0 HB3 ARG A 4 -10.314 -5.591 1.157 1.00 0.84 H new ATOM 0 HG2 ARG A 4 -11.093 -5.769 -1.167 1.00 1.19 H new ATOM 0 HG3 ARG A 4 -9.486 -6.232 -1.690 1.00 1.19 H new ATOM 0 HD2 ARG A 4 -10.974 -8.198 -1.396 1.00 1.97 H new ATOM 0 HD3 ARG A 4 -9.569 -8.272 -0.352 1.00 1.97 H new ATOM 0 HE ARG A 4 -11.934 -7.048 0.890 1.00 2.75 H new ATOM 0 HH11 ARG A 4 -10.158 -10.032 0.235 1.00 4.13 H new ATOM 0 HH12 ARG A 4 -10.850 -10.883 1.620 1.00 4.13 H new ATOM 0 HH21 ARG A 4 -12.794 -8.140 2.680 1.00 4.64 H new ATOM 0 HH22 ARG A 4 -12.336 -9.816 2.999 1.00 4.64 H new ATOM 58 N THR A 5 -7.700 -3.653 1.883 1.00 0.46 N ATOM 59 CA THR A 5 -7.189 -3.044 3.092 1.00 0.40 C ATOM 60 C THR A 5 -5.723 -2.630 2.883 1.00 0.34 C ATOM 61 O THR A 5 -5.153 -2.922 1.831 1.00 0.41 O ATOM 62 CB THR A 5 -7.293 -4.020 4.288 1.00 0.40 C ATOM 63 OG1 THR A 5 -6.639 -5.255 3.976 1.00 0.49 O ATOM 64 CG2 THR A 5 -8.744 -4.286 4.654 1.00 0.65 C ATOM 0 H THR A 5 -7.035 -4.284 1.435 1.00 0.46 H new ATOM 0 HA THR A 5 -7.790 -2.162 3.316 1.00 0.40 H new ATOM 0 HB THR A 5 -6.802 -3.556 5.143 1.00 0.40 H new ATOM 0 HG1 THR A 5 -6.360 -5.249 3.037 1.00 0.49 H new ATOM 0 HG21 THR A 5 -8.786 -4.975 5.497 1.00 0.65 H new ATOM 0 HG22 THR A 5 -9.228 -3.348 4.927 1.00 0.65 H new ATOM 0 HG23 THR A 5 -9.260 -4.726 3.800 1.00 0.65 H new ATOM 72 N PRO A 6 -5.090 -1.954 3.861 1.00 0.42 N ATOM 73 CA PRO A 6 -3.684 -1.546 3.767 1.00 0.54 C ATOM 74 C PRO A 6 -2.744 -2.732 3.580 1.00 0.54 C ATOM 75 O PRO A 6 -1.820 -2.675 2.766 1.00 0.67 O ATOM 76 CB PRO A 6 -3.421 -0.869 5.116 1.00 0.64 C ATOM 77 CG PRO A 6 -4.755 -0.471 5.609 1.00 0.74 C ATOM 78 CD PRO A 6 -5.676 -1.538 5.132 1.00 0.50 C ATOM 0 HA PRO A 6 -3.506 -0.902 2.906 1.00 0.54 H new ATOM 0 HB2 PRO A 6 -2.930 -1.551 5.811 1.00 0.64 H new ATOM 0 HB3 PRO A 6 -2.767 -0.004 5.003 1.00 0.64 H new ATOM 0 HG2 PRO A 6 -4.768 -0.396 6.696 1.00 0.74 H new ATOM 0 HG3 PRO A 6 -5.045 0.504 5.219 1.00 0.74 H new ATOM 0 HD2 PRO A 6 -5.730 -2.366 5.839 1.00 0.50 H new ATOM 0 HD3 PRO A 6 -6.691 -1.163 5.002 1.00 0.50 H new ATOM 86 N LYS A 7 -2.998 -3.817 4.319 1.00 0.50 N ATOM 87 CA LYS A 7 -2.158 -5.008 4.232 1.00 0.64 C ATOM 88 C LYS A 7 -2.160 -5.581 2.823 1.00 0.56 C ATOM 89 O LYS A 7 -1.236 -6.299 2.432 1.00 0.65 O ATOM 90 CB LYS A 7 -2.601 -6.097 5.211 1.00 0.84 C ATOM 91 CG LYS A 7 -2.450 -5.722 6.674 1.00 1.56 C ATOM 92 CD LYS A 7 -2.122 -6.939 7.534 1.00 1.95 C ATOM 93 CE LYS A 7 -3.084 -8.096 7.293 1.00 2.39 C ATOM 94 NZ LYS A 7 -4.470 -7.793 7.737 1.00 3.13 N ATOM 0 H LYS A 7 -3.773 -3.892 4.978 1.00 0.50 H new ATOM 0 HA LYS A 7 -1.149 -4.690 4.496 1.00 0.64 H new ATOM 0 HB2 LYS A 7 -3.645 -6.341 5.017 1.00 0.84 H new ATOM 0 HB3 LYS A 7 -2.022 -7.000 5.018 1.00 0.84 H new ATOM 0 HG2 LYS A 7 -1.661 -4.977 6.780 1.00 1.56 H new ATOM 0 HG3 LYS A 7 -3.372 -5.262 7.030 1.00 1.56 H new ATOM 0 HD2 LYS A 7 -1.104 -7.266 7.323 1.00 1.95 H new ATOM 0 HD3 LYS A 7 -2.154 -6.656 8.586 1.00 1.95 H new ATOM 0 HE2 LYS A 7 -3.093 -8.340 6.231 1.00 2.39 H new ATOM 0 HE3 LYS A 7 -2.723 -8.979 7.820 1.00 2.39 H new ATOM 0 HZ1 LYS A 7 -5.082 -8.613 7.550 1.00 3.13 H new ATOM 0 HZ2 LYS A 7 -4.471 -7.586 8.756 1.00 3.13 H new ATOM 0 HZ3 LYS A 7 -4.829 -6.968 7.216 1.00 3.13 H new ATOM 108 N ASP A 8 -3.202 -5.263 2.055 1.00 0.46 N ATOM 109 CA ASP A 8 -3.293 -5.763 0.681 1.00 0.49 C ATOM 110 C ASP A 8 -2.189 -5.185 -0.184 1.00 0.46 C ATOM 111 O ASP A 8 -1.695 -5.848 -1.089 1.00 0.56 O ATOM 112 CB ASP A 8 -4.652 -5.457 0.041 1.00 0.55 C ATOM 113 CG ASP A 8 -5.763 -6.351 0.541 1.00 0.71 C ATOM 114 OD1 ASP A 8 -5.962 -7.443 -0.023 1.00 1.12 O ATOM 115 OD2 ASP A 8 -6.465 -5.947 1.485 1.00 1.29 O ATOM 0 H ASP A 8 -3.980 -4.674 2.351 1.00 0.46 H new ATOM 0 HA ASP A 8 -3.180 -6.846 0.739 1.00 0.49 H new ATOM 0 HB2 ASP A 8 -4.914 -4.418 0.240 1.00 0.55 H new ATOM 0 HB3 ASP A 8 -4.569 -5.563 -1.041 1.00 0.55 H new ATOM 120 N CYS A 9 -1.796 -3.952 0.093 1.00 0.45 N ATOM 121 CA CYS A 9 -0.796 -3.276 -0.706 1.00 0.47 C ATOM 122 C CYS A 9 0.591 -3.446 -0.140 1.00 0.40 C ATOM 123 O CYS A 9 1.538 -2.885 -0.665 1.00 0.41 O ATOM 124 CB CYS A 9 -1.093 -1.788 -0.807 1.00 0.59 C ATOM 125 SG CYS A 9 -2.714 -1.379 -1.520 1.00 1.03 S ATOM 0 H CYS A 9 -2.159 -3.400 0.870 1.00 0.45 H new ATOM 0 HA CYS A 9 -0.835 -3.734 -1.694 1.00 0.47 H new ATOM 0 HB2 CYS A 9 -1.030 -1.351 0.190 1.00 0.59 H new ATOM 0 HB3 CYS A 9 -0.317 -1.317 -1.411 1.00 0.59 H new ATOM 130 N ALA A 10 0.743 -4.229 0.904 1.00 0.43 N ATOM 131 CA ALA A 10 2.061 -4.392 1.503 1.00 0.46 C ATOM 132 C ALA A 10 3.004 -5.111 0.550 1.00 0.40 C ATOM 133 O ALA A 10 4.220 -4.914 0.599 1.00 0.43 O ATOM 134 CB ALA A 10 1.969 -5.119 2.837 1.00 0.59 C ATOM 0 H ALA A 10 -0.007 -4.755 1.353 1.00 0.43 H new ATOM 0 HA ALA A 10 2.470 -3.400 1.694 1.00 0.46 H new ATOM 0 HB1 ALA A 10 2.967 -5.227 3.262 1.00 0.59 H new ATOM 0 HB2 ALA A 10 1.343 -4.546 3.521 1.00 0.59 H new ATOM 0 HB3 ALA A 10 1.531 -6.105 2.684 1.00 0.59 H new ATOM 140 N ASP A 11 2.439 -5.913 -0.327 1.00 0.42 N ATOM 141 CA ASP A 11 3.230 -6.584 -1.342 1.00 0.47 C ATOM 142 C ASP A 11 3.412 -5.670 -2.551 1.00 0.41 C ATOM 143 O ASP A 11 4.541 -5.441 -2.982 1.00 0.42 O ATOM 144 CB ASP A 11 2.592 -7.912 -1.757 1.00 0.64 C ATOM 145 CG ASP A 11 3.503 -8.738 -2.634 1.00 0.79 C ATOM 146 OD1 ASP A 11 4.385 -9.433 -2.093 1.00 0.96 O ATOM 147 OD2 ASP A 11 3.336 -8.706 -3.873 1.00 0.89 O ATOM 0 H ASP A 11 1.440 -6.117 -0.360 1.00 0.42 H new ATOM 0 HA ASP A 11 4.209 -6.809 -0.919 1.00 0.47 H new ATOM 0 HB2 ASP A 11 2.335 -8.483 -0.865 1.00 0.64 H new ATOM 0 HB3 ASP A 11 1.661 -7.715 -2.289 1.00 0.64 H new ATOM 152 N PRO A 12 2.314 -5.104 -3.113 1.00 0.43 N ATOM 153 CA PRO A 12 2.402 -4.172 -4.237 1.00 0.49 C ATOM 154 C PRO A 12 3.221 -2.932 -3.922 1.00 0.41 C ATOM 155 O PRO A 12 3.968 -2.453 -4.764 1.00 0.47 O ATOM 156 CB PRO A 12 0.951 -3.780 -4.532 1.00 0.62 C ATOM 157 CG PRO A 12 0.120 -4.831 -3.892 1.00 0.65 C ATOM 158 CD PRO A 12 0.911 -5.358 -2.735 1.00 0.53 C ATOM 0 HA PRO A 12 2.907 -4.641 -5.081 1.00 0.49 H new ATOM 0 HB2 PRO A 12 0.720 -2.795 -4.126 1.00 0.62 H new ATOM 0 HB3 PRO A 12 0.767 -3.733 -5.605 1.00 0.62 H new ATOM 0 HG2 PRO A 12 -0.832 -4.420 -3.555 1.00 0.65 H new ATOM 0 HG3 PRO A 12 -0.109 -5.628 -4.600 1.00 0.65 H new ATOM 0 HD2 PRO A 12 0.649 -4.848 -1.808 1.00 0.53 H new ATOM 0 HD3 PRO A 12 0.727 -6.421 -2.577 1.00 0.53 H new ATOM 166 N CYS A 13 3.110 -2.410 -2.709 1.00 0.36 N ATOM 167 CA CYS A 13 3.865 -1.231 -2.351 1.00 0.37 C ATOM 168 C CYS A 13 5.323 -1.579 -2.121 1.00 0.31 C ATOM 169 O CYS A 13 6.210 -0.753 -2.303 1.00 0.39 O ATOM 170 CB CYS A 13 3.248 -0.571 -1.139 1.00 0.44 C ATOM 171 SG CYS A 13 1.644 0.188 -1.506 1.00 1.49 S ATOM 0 H CYS A 13 2.513 -2.781 -1.970 1.00 0.36 H new ATOM 0 HA CYS A 13 3.829 -0.519 -3.176 1.00 0.37 H new ATOM 0 HB2 CYS A 13 3.124 -1.312 -0.349 1.00 0.44 H new ATOM 0 HB3 CYS A 13 3.928 0.191 -0.758 1.00 0.44 H new ATOM 176 N ARG A 14 5.567 -2.811 -1.721 1.00 0.25 N ATOM 177 CA ARG A 14 6.905 -3.355 -1.706 1.00 0.29 C ATOM 178 C ARG A 14 7.484 -3.433 -3.124 1.00 0.35 C ATOM 179 O ARG A 14 8.700 -3.427 -3.310 1.00 0.44 O ATOM 180 CB ARG A 14 6.866 -4.737 -1.049 1.00 0.36 C ATOM 181 CG ARG A 14 8.177 -5.489 -1.054 1.00 0.53 C ATOM 182 CD ARG A 14 9.226 -4.805 -0.212 1.00 0.98 C ATOM 183 NE ARG A 14 10.334 -5.702 0.058 1.00 1.37 N ATOM 184 CZ ARG A 14 11.619 -5.357 0.013 1.00 2.12 C ATOM 185 NH1 ARG A 14 11.963 -4.113 -0.270 1.00 2.66 N ATOM 186 NH2 ARG A 14 12.555 -6.262 0.266 1.00 2.88 N ATOM 0 H ARG A 14 4.847 -3.458 -1.400 1.00 0.25 H new ATOM 0 HA ARG A 14 7.558 -2.699 -1.131 1.00 0.29 H new ATOM 0 HB2 ARG A 14 6.536 -4.622 -0.017 1.00 0.36 H new ATOM 0 HB3 ARG A 14 6.116 -5.343 -1.558 1.00 0.36 H new ATOM 0 HG2 ARG A 14 8.016 -6.500 -0.681 1.00 0.53 H new ATOM 0 HG3 ARG A 14 8.538 -5.581 -2.078 1.00 0.53 H new ATOM 0 HD2 ARG A 14 9.589 -3.916 -0.727 1.00 0.98 H new ATOM 0 HD3 ARG A 14 8.785 -4.472 0.727 1.00 0.98 H new ATOM 0 HE ARG A 14 10.112 -6.668 0.300 1.00 1.37 H new ATOM 0 HH11 ARG A 14 11.243 -3.414 -0.455 1.00 2.66 H new ATOM 0 HH12 ARG A 14 12.948 -3.851 -0.304 1.00 2.66 H new ATOM 0 HH21 ARG A 14 12.290 -7.220 0.494 1.00 2.88 H new ATOM 0 HH22 ARG A 14 13.540 -6.000 0.232 1.00 2.88 H new ATOM 200 N LYS A 15 6.610 -3.482 -4.119 1.00 0.38 N ATOM 201 CA LYS A 15 7.042 -3.486 -5.512 1.00 0.49 C ATOM 202 C LYS A 15 7.211 -2.051 -6.002 1.00 0.55 C ATOM 203 O LYS A 15 8.176 -1.710 -6.682 1.00 0.65 O ATOM 204 CB LYS A 15 6.002 -4.186 -6.400 1.00 0.59 C ATOM 205 CG LYS A 15 5.503 -5.526 -5.877 1.00 1.29 C ATOM 206 CD LYS A 15 6.323 -6.697 -6.389 1.00 1.63 C ATOM 207 CE LYS A 15 7.712 -6.744 -5.779 1.00 2.43 C ATOM 208 NZ LYS A 15 8.461 -7.946 -6.226 1.00 3.13 N ATOM 0 H LYS A 15 5.599 -3.520 -3.990 1.00 0.38 H new ATOM 0 HA LYS A 15 7.989 -4.022 -5.573 1.00 0.49 H new ATOM 0 HB2 LYS A 15 5.147 -3.521 -6.525 1.00 0.59 H new ATOM 0 HB3 LYS A 15 6.435 -4.338 -7.389 1.00 0.59 H new ATOM 0 HG2 LYS A 15 5.529 -5.519 -4.787 1.00 1.29 H new ATOM 0 HG3 LYS A 15 4.462 -5.661 -6.170 1.00 1.29 H new ATOM 0 HD2 LYS A 15 5.800 -7.627 -6.167 1.00 1.63 H new ATOM 0 HD3 LYS A 15 6.408 -6.630 -7.474 1.00 1.63 H new ATOM 0 HE2 LYS A 15 8.263 -5.846 -6.057 1.00 2.43 H new ATOM 0 HE3 LYS A 15 7.633 -6.746 -4.692 1.00 2.43 H new ATOM 0 HZ1 LYS A 15 9.406 -7.948 -5.791 1.00 3.13 H new ATOM 0 HZ2 LYS A 15 7.946 -8.803 -5.939 1.00 3.13 H new ATOM 0 HZ3 LYS A 15 8.556 -7.930 -7.261 1.00 3.13 H new ATOM 222 N GLU A 16 6.261 -1.221 -5.608 1.00 0.55 N ATOM 223 CA GLU A 16 6.115 0.107 -6.117 1.00 0.69 C ATOM 224 C GLU A 16 7.021 1.100 -5.401 1.00 0.69 C ATOM 225 O GLU A 16 7.617 1.980 -6.023 1.00 0.82 O ATOM 226 CB GLU A 16 4.663 0.484 -5.916 1.00 0.78 C ATOM 227 CG GLU A 16 3.738 0.004 -7.022 1.00 1.06 C ATOM 228 CD GLU A 16 2.276 0.309 -6.752 1.00 1.90 C ATOM 229 OE1 GLU A 16 1.941 1.493 -6.537 1.00 2.52 O ATOM 230 OE2 GLU A 16 1.454 -0.630 -6.732 1.00 2.59 O ATOM 0 H GLU A 16 5.560 -1.469 -4.909 1.00 0.55 H new ATOM 0 HA GLU A 16 6.403 0.137 -7.168 1.00 0.69 H new ATOM 0 HB2 GLU A 16 4.320 0.073 -4.967 1.00 0.78 H new ATOM 0 HB3 GLU A 16 4.588 1.569 -5.839 1.00 0.78 H new ATOM 0 HG2 GLU A 16 4.033 0.471 -7.962 1.00 1.06 H new ATOM 0 HG3 GLU A 16 3.861 -1.072 -7.149 1.00 1.06 H new ATOM 237 N THR A 17 7.123 0.953 -4.097 1.00 0.61 N ATOM 238 CA THR A 17 7.868 1.889 -3.280 1.00 0.70 C ATOM 239 C THR A 17 9.072 1.197 -2.652 1.00 0.60 C ATOM 240 O THR A 17 10.072 1.832 -2.320 1.00 0.74 O ATOM 241 CB THR A 17 6.964 2.480 -2.176 1.00 0.83 C ATOM 242 OG1 THR A 17 5.777 3.030 -2.767 1.00 1.42 O ATOM 243 CG2 THR A 17 7.681 3.567 -1.386 1.00 1.43 C ATOM 0 H THR A 17 6.696 0.187 -3.576 1.00 0.61 H new ATOM 0 HA THR A 17 8.218 2.701 -3.917 1.00 0.70 H new ATOM 0 HB THR A 17 6.705 1.674 -1.490 1.00 0.83 H new ATOM 0 HG1 THR A 17 5.547 3.870 -2.317 1.00 1.42 H new ATOM 0 HG21 THR A 17 7.014 3.959 -0.618 1.00 1.43 H new ATOM 0 HG22 THR A 17 8.570 3.148 -0.915 1.00 1.43 H new ATOM 0 HG23 THR A 17 7.973 4.373 -2.059 1.00 1.43 H new ATOM 251 N GLY A 18 8.966 -0.106 -2.513 1.00 0.47 N ATOM 252 CA GLY A 18 10.033 -0.881 -1.924 1.00 0.48 C ATOM 253 C GLY A 18 9.826 -1.094 -0.439 1.00 0.49 C ATOM 254 O GLY A 18 10.603 -1.789 0.209 1.00 0.69 O ATOM 0 H GLY A 18 8.152 -0.650 -2.800 1.00 0.47 H new ATOM 0 HA2 GLY A 18 10.097 -1.848 -2.423 1.00 0.48 H new ATOM 0 HA3 GLY A 18 10.983 -0.373 -2.088 1.00 0.48 H new ATOM 258 N CYS A 19 8.765 -0.506 0.078 1.00 0.44 N ATOM 259 CA CYS A 19 8.439 -0.614 1.481 1.00 0.51 C ATOM 260 C CYS A 19 7.151 -1.406 1.652 1.00 0.38 C ATOM 261 O CYS A 19 6.141 -1.102 1.013 1.00 0.33 O ATOM 262 CB CYS A 19 8.288 0.777 2.078 1.00 0.69 C ATOM 263 SG CYS A 19 9.797 1.778 2.009 1.00 1.17 S ATOM 0 H CYS A 19 8.109 0.057 -0.463 1.00 0.44 H new ATOM 0 HA CYS A 19 9.242 -1.137 2.001 1.00 0.51 H new ATOM 0 HB2 CYS A 19 7.492 1.303 1.551 1.00 0.69 H new ATOM 0 HB3 CYS A 19 7.974 0.683 3.118 1.00 0.69 H new ATOM 0 HG CYS A 19 9.569 2.944 2.538 1.00 1.17 H new ATOM 269 N PRO A 20 7.165 -2.433 2.509 1.00 0.39 N ATOM 270 CA PRO A 20 5.997 -3.292 2.742 1.00 0.35 C ATOM 271 C PRO A 20 4.960 -2.643 3.664 1.00 0.29 C ATOM 272 O PRO A 20 4.291 -3.322 4.441 1.00 0.37 O ATOM 273 CB PRO A 20 6.609 -4.520 3.408 1.00 0.48 C ATOM 274 CG PRO A 20 7.793 -3.996 4.144 1.00 0.55 C ATOM 275 CD PRO A 20 8.329 -2.861 3.312 1.00 0.53 C ATOM 0 HA PRO A 20 5.453 -3.505 1.822 1.00 0.35 H new ATOM 0 HB2 PRO A 20 5.901 -4.998 4.085 1.00 0.48 H new ATOM 0 HB3 PRO A 20 6.900 -5.268 2.670 1.00 0.48 H new ATOM 0 HG2 PRO A 20 7.513 -3.652 5.140 1.00 0.55 H new ATOM 0 HG3 PRO A 20 8.546 -4.773 4.276 1.00 0.55 H new ATOM 0 HD2 PRO A 20 8.705 -2.050 3.936 1.00 0.53 H new ATOM 0 HD3 PRO A 20 9.155 -3.184 2.679 1.00 0.53 H new ATOM 283 N TYR A 21 4.844 -1.326 3.582 1.00 0.26 N ATOM 284 CA TYR A 21 3.886 -0.593 4.369 1.00 0.27 C ATOM 285 C TYR A 21 2.925 0.132 3.446 1.00 0.37 C ATOM 286 O TYR A 21 3.151 0.197 2.235 1.00 0.60 O ATOM 287 CB TYR A 21 4.590 0.422 5.251 1.00 0.44 C ATOM 288 CG TYR A 21 5.739 -0.117 6.069 1.00 0.49 C ATOM 289 CD1 TYR A 21 5.514 -0.768 7.272 1.00 0.96 C ATOM 290 CD2 TYR A 21 7.053 0.041 5.645 1.00 0.60 C ATOM 291 CE1 TYR A 21 6.564 -1.245 8.032 1.00 1.32 C ATOM 292 CE2 TYR A 21 8.109 -0.431 6.396 1.00 0.78 C ATOM 293 CZ TYR A 21 7.857 -1.076 7.587 1.00 1.14 C ATOM 294 OH TYR A 21 8.907 -1.547 8.343 1.00 1.51 O ATOM 0 H TYR A 21 5.413 -0.744 2.967 1.00 0.26 H new ATOM 0 HA TYR A 21 3.341 -1.295 5.000 1.00 0.27 H new ATOM 0 HB2 TYR A 21 4.962 1.229 4.621 1.00 0.44 H new ATOM 0 HB3 TYR A 21 3.857 0.859 5.929 1.00 0.44 H new ATOM 0 HD1 TYR A 21 4.501 -0.904 7.621 1.00 0.96 H new ATOM 0 HD2 TYR A 21 7.251 0.543 4.709 1.00 0.60 H new ATOM 0 HE1 TYR A 21 6.373 -1.747 8.969 1.00 1.32 H new ATOM 0 HE2 TYR A 21 9.124 -0.296 6.054 1.00 0.78 H new ATOM 0 HH TYR A 21 9.752 -1.349 7.888 1.00 1.51 H new ATOM 304 N GLY A 22 1.881 0.707 4.013 1.00 0.39 N ATOM 305 CA GLY A 22 0.929 1.433 3.213 1.00 0.50 C ATOM 306 C GLY A 22 -0.433 1.520 3.849 1.00 0.45 C ATOM 307 O GLY A 22 -0.693 0.901 4.884 1.00 0.57 O ATOM 0 H GLY A 22 1.677 0.683 5.012 1.00 0.39 H new ATOM 0 HA2 GLY A 22 1.306 2.440 3.036 1.00 0.50 H new ATOM 0 HA3 GLY A 22 0.839 0.951 2.240 1.00 0.50 H new ATOM 311 N LYS A 23 -1.305 2.293 3.225 1.00 0.42 N ATOM 312 CA LYS A 23 -2.669 2.452 3.673 1.00 0.42 C ATOM 313 C LYS A 23 -3.569 2.539 2.450 1.00 0.40 C ATOM 314 O LYS A 23 -3.214 3.155 1.451 1.00 0.54 O ATOM 315 CB LYS A 23 -2.811 3.718 4.512 1.00 0.52 C ATOM 316 CG LYS A 23 -3.887 3.664 5.590 1.00 0.71 C ATOM 317 CD LYS A 23 -5.279 3.892 5.019 1.00 1.57 C ATOM 318 CE LYS A 23 -5.371 5.220 4.275 1.00 2.04 C ATOM 319 NZ LYS A 23 -5.055 6.380 5.150 1.00 2.59 N ATOM 0 H LYS A 23 -1.080 2.830 2.387 1.00 0.42 H new ATOM 0 HA LYS A 23 -2.953 1.601 4.291 1.00 0.42 H new ATOM 0 HB2 LYS A 23 -1.853 3.929 4.987 1.00 0.52 H new ATOM 0 HB3 LYS A 23 -3.028 4.554 3.846 1.00 0.52 H new ATOM 0 HG2 LYS A 23 -3.854 2.695 6.087 1.00 0.71 H new ATOM 0 HG3 LYS A 23 -3.678 4.419 6.348 1.00 0.71 H new ATOM 0 HD2 LYS A 23 -5.533 3.077 4.342 1.00 1.57 H new ATOM 0 HD3 LYS A 23 -6.011 3.875 5.826 1.00 1.57 H new ATOM 0 HE2 LYS A 23 -4.684 5.208 3.429 1.00 2.04 H new ATOM 0 HE3 LYS A 23 -6.376 5.337 3.868 1.00 2.04 H new ATOM 0 HZ1 LYS A 23 -5.245 7.264 4.636 1.00 2.59 H new ATOM 0 HZ2 LYS A 23 -5.647 6.342 6.004 1.00 2.59 H new ATOM 0 HZ3 LYS A 23 -4.052 6.346 5.422 1.00 2.59 H new ATOM 333 N CYS A 24 -4.733 1.953 2.536 1.00 0.38 N ATOM 334 CA CYS A 24 -5.618 1.849 1.392 1.00 0.35 C ATOM 335 C CYS A 24 -6.734 2.882 1.499 1.00 0.36 C ATOM 336 O CYS A 24 -7.317 3.066 2.570 1.00 0.53 O ATOM 337 CB CYS A 24 -6.179 0.422 1.325 1.00 0.51 C ATOM 338 SG CYS A 24 -7.400 0.102 0.009 1.00 0.57 S ATOM 0 H CYS A 24 -5.099 1.535 3.392 1.00 0.38 H new ATOM 0 HA CYS A 24 -5.069 2.052 0.473 1.00 0.35 H new ATOM 0 HB2 CYS A 24 -5.346 -0.269 1.195 1.00 0.51 H new ATOM 0 HB3 CYS A 24 -6.640 0.189 2.285 1.00 0.51 H new ATOM 343 N MET A 25 -7.025 3.554 0.389 1.00 0.36 N ATOM 344 CA MET A 25 -8.040 4.590 0.368 1.00 0.50 C ATOM 345 C MET A 25 -9.396 3.953 0.133 1.00 0.69 C ATOM 346 O MET A 25 -9.475 2.738 -0.062 1.00 0.93 O ATOM 347 CB MET A 25 -7.739 5.601 -0.734 1.00 0.68 C ATOM 348 CG MET A 25 -7.777 7.050 -0.280 1.00 1.00 C ATOM 349 SD MET A 25 -6.474 7.441 0.897 1.00 2.05 S ATOM 350 CE MET A 25 -6.793 9.180 1.167 1.00 2.34 C ATOM 0 H MET A 25 -6.567 3.395 -0.509 1.00 0.36 H new ATOM 0 HA MET A 25 -8.043 5.113 1.324 1.00 0.50 H new ATOM 0 HB2 MET A 25 -6.753 5.388 -1.147 1.00 0.68 H new ATOM 0 HB3 MET A 25 -8.459 5.466 -1.541 1.00 0.68 H new ATOM 0 HG2 MET A 25 -7.684 7.702 -1.149 1.00 1.00 H new ATOM 0 HG3 MET A 25 -8.746 7.259 0.173 1.00 1.00 H new ATOM 0 HE1 MET A 25 -6.067 9.577 1.877 1.00 2.34 H new ATOM 0 HE2 MET A 25 -6.707 9.717 0.222 1.00 2.34 H new ATOM 0 HE3 MET A 25 -7.799 9.308 1.567 1.00 2.34 H new ATOM 360 N ASN A 26 -10.448 4.759 0.160 1.00 0.73 N ATOM 361 CA ASN A 26 -11.815 4.272 -0.050 1.00 0.98 C ATOM 362 C ASN A 26 -11.875 3.308 -1.229 1.00 0.94 C ATOM 363 O ASN A 26 -12.405 2.204 -1.114 1.00 1.33 O ATOM 364 CB ASN A 26 -12.785 5.431 -0.261 1.00 1.24 C ATOM 365 CG ASN A 26 -14.226 4.967 -0.347 1.00 1.98 C ATOM 366 OD1 ASN A 26 -14.900 4.812 0.668 1.00 2.63 O ATOM 367 ND2 ASN A 26 -14.716 4.752 -1.556 1.00 2.59 N ATOM 0 H ASN A 26 -10.385 5.763 0.327 1.00 0.73 H new ATOM 0 HA ASN A 26 -12.116 3.735 0.849 1.00 0.98 H new ATOM 0 HB2 ASN A 26 -12.683 6.141 0.559 1.00 1.24 H new ATOM 0 HB3 ASN A 26 -12.521 5.961 -1.176 1.00 1.24 H new ATOM 0 HD21 ASN A 26 -15.683 4.447 -1.668 1.00 2.59 H new ATOM 0 HD22 ASN A 26 -14.127 4.891 -2.377 1.00 2.59 H new ATOM 374 N ARG A 27 -11.320 3.730 -2.355 1.00 0.67 N ATOM 375 CA ARG A 27 -11.079 2.825 -3.461 1.00 0.69 C ATOM 376 C ARG A 27 -9.815 3.246 -4.196 1.00 0.73 C ATOM 377 O ARG A 27 -9.800 3.455 -5.410 1.00 0.99 O ATOM 378 CB ARG A 27 -12.298 2.734 -4.387 1.00 0.81 C ATOM 379 CG ARG A 27 -12.251 1.583 -5.394 1.00 1.34 C ATOM 380 CD ARG A 27 -11.314 0.445 -4.972 1.00 1.23 C ATOM 381 NE ARG A 27 -11.605 -0.090 -3.636 1.00 1.00 N ATOM 382 CZ ARG A 27 -10.664 -0.322 -2.715 1.00 1.31 C ATOM 383 NH1 ARG A 27 -9.392 -0.037 -2.976 1.00 2.08 N ATOM 384 NH2 ARG A 27 -10.993 -0.826 -1.535 1.00 1.65 N ATOM 0 H ARG A 27 -11.029 4.693 -2.524 1.00 0.67 H new ATOM 0 HA ARG A 27 -10.923 1.818 -3.074 1.00 0.69 H new ATOM 0 HB2 ARG A 27 -13.194 2.628 -3.776 1.00 0.81 H new ATOM 0 HB3 ARG A 27 -12.394 3.673 -4.933 1.00 0.81 H new ATOM 0 HG2 ARG A 27 -13.257 1.185 -5.528 1.00 1.34 H new ATOM 0 HG3 ARG A 27 -11.930 1.969 -6.361 1.00 1.34 H new ATOM 0 HD2 ARG A 27 -11.385 -0.362 -5.701 1.00 1.23 H new ATOM 0 HD3 ARG A 27 -10.285 0.805 -4.994 1.00 1.23 H new ATOM 0 HE ARG A 27 -12.575 -0.295 -3.398 1.00 1.00 H new ATOM 0 HH11 ARG A 27 -9.133 0.359 -3.880 1.00 2.08 H new ATOM 0 HH12 ARG A 27 -8.675 -0.214 -2.273 1.00 2.08 H new ATOM 0 HH21 ARG A 27 -11.968 -1.039 -1.325 1.00 1.65 H new ATOM 0 HH22 ARG A 27 -10.271 -1.001 -0.836 1.00 1.65 H new ATOM 398 N LYS A 28 -8.760 3.385 -3.412 1.00 0.61 N ATOM 399 CA LYS A 28 -7.414 3.604 -3.903 1.00 0.68 C ATOM 400 C LYS A 28 -6.465 3.014 -2.894 1.00 0.63 C ATOM 401 O LYS A 28 -6.901 2.425 -1.918 1.00 1.05 O ATOM 402 CB LYS A 28 -7.102 5.089 -4.089 1.00 0.84 C ATOM 403 CG LYS A 28 -7.521 5.659 -5.437 1.00 1.18 C ATOM 404 CD LYS A 28 -6.813 6.978 -5.716 1.00 1.79 C ATOM 405 CE LYS A 28 -7.186 8.045 -4.697 1.00 1.94 C ATOM 406 NZ LYS A 28 -8.513 8.647 -4.974 1.00 1.65 N ATOM 0 H LYS A 28 -8.819 3.348 -2.394 1.00 0.61 H new ATOM 0 HA LYS A 28 -7.310 3.132 -4.880 1.00 0.68 H new ATOM 0 HB2 LYS A 28 -7.599 5.653 -3.300 1.00 0.84 H new ATOM 0 HB3 LYS A 28 -6.030 5.241 -3.962 1.00 0.84 H new ATOM 0 HG2 LYS A 28 -7.289 4.944 -6.226 1.00 1.18 H new ATOM 0 HG3 LYS A 28 -8.600 5.811 -5.452 1.00 1.18 H new ATOM 0 HD2 LYS A 28 -5.734 6.822 -5.701 1.00 1.79 H new ATOM 0 HD3 LYS A 28 -7.071 7.325 -6.717 1.00 1.79 H new ATOM 0 HE2 LYS A 28 -7.189 7.606 -3.699 1.00 1.94 H new ATOM 0 HE3 LYS A 28 -6.427 8.827 -4.699 1.00 1.94 H new ATOM 0 HZ1 LYS A 28 -8.724 9.368 -4.255 1.00 1.65 H new ATOM 0 HZ2 LYS A 28 -8.504 9.089 -5.915 1.00 1.65 H new ATOM 0 HZ3 LYS A 28 -9.243 7.906 -4.947 1.00 1.65 H new ATOM 420 N CYS A 29 -5.192 3.151 -3.127 1.00 0.58 N ATOM 421 CA CYS A 29 -4.210 2.750 -2.148 1.00 0.56 C ATOM 422 C CYS A 29 -3.029 3.695 -2.177 1.00 0.50 C ATOM 423 O CYS A 29 -2.664 4.214 -3.233 1.00 0.56 O ATOM 424 CB CYS A 29 -3.737 1.335 -2.411 1.00 0.83 C ATOM 425 SG CYS A 29 -2.981 0.540 -0.954 1.00 1.23 S ATOM 0 H CYS A 29 -4.804 3.538 -3.987 1.00 0.58 H new ATOM 0 HA CYS A 29 -4.676 2.786 -1.163 1.00 0.56 H new ATOM 0 HB2 CYS A 29 -4.582 0.734 -2.746 1.00 0.83 H new ATOM 0 HB3 CYS A 29 -3.013 1.348 -3.225 1.00 0.83 H new ATOM 430 N LYS A 30 -2.453 3.928 -1.020 1.00 0.51 N ATOM 431 CA LYS A 30 -1.244 4.722 -0.934 1.00 0.56 C ATOM 432 C LYS A 30 -0.221 4.003 -0.092 1.00 0.62 C ATOM 433 O LYS A 30 -0.511 3.532 0.993 1.00 0.90 O ATOM 434 CB LYS A 30 -1.513 6.078 -0.319 1.00 0.66 C ATOM 435 CG LYS A 30 -0.444 7.111 -0.637 1.00 0.79 C ATOM 436 CD LYS A 30 -0.596 8.368 0.199 1.00 1.31 C ATOM 437 CE LYS A 30 -0.294 8.099 1.669 1.00 1.99 C ATOM 438 NZ LYS A 30 1.087 7.593 1.867 1.00 2.72 N ATOM 0 H LYS A 30 -2.800 3.581 -0.126 1.00 0.51 H new ATOM 0 HA LYS A 30 -0.871 4.866 -1.948 1.00 0.56 H new ATOM 0 HB2 LYS A 30 -2.477 6.444 -0.673 1.00 0.66 H new ATOM 0 HB3 LYS A 30 -1.591 5.969 0.763 1.00 0.66 H new ATOM 0 HG2 LYS A 30 0.541 6.678 -0.463 1.00 0.79 H new ATOM 0 HG3 LYS A 30 -0.495 7.371 -1.694 1.00 0.79 H new ATOM 0 HD2 LYS A 30 0.076 9.140 -0.177 1.00 1.31 H new ATOM 0 HD3 LYS A 30 -1.611 8.753 0.099 1.00 1.31 H new ATOM 0 HE2 LYS A 30 -0.430 9.017 2.241 1.00 1.99 H new ATOM 0 HE3 LYS A 30 -1.006 7.372 2.059 1.00 1.99 H new ATOM 0 HZ1 LYS A 30 1.323 7.615 2.880 1.00 2.72 H new ATOM 0 HZ2 LYS A 30 1.152 6.616 1.518 1.00 2.72 H new ATOM 0 HZ3 LYS A 30 1.755 8.193 1.343 1.00 2.72 H new ATOM 452 N CYS A 31 0.969 3.952 -0.589 1.00 0.48 N ATOM 453 CA CYS A 31 2.033 3.267 0.067 1.00 0.49 C ATOM 454 C CYS A 31 2.696 4.192 1.069 1.00 0.56 C ATOM 455 O CYS A 31 2.672 5.415 0.907 1.00 0.69 O ATOM 456 CB CYS A 31 3.011 2.794 -0.976 1.00 0.62 C ATOM 457 SG CYS A 31 2.199 1.939 -2.358 1.00 1.39 S ATOM 0 H CYS A 31 1.234 4.389 -1.472 1.00 0.48 H new ATOM 0 HA CYS A 31 1.655 2.403 0.614 1.00 0.49 H new ATOM 0 HB2 CYS A 31 3.569 3.648 -1.360 1.00 0.62 H new ATOM 0 HB3 CYS A 31 3.734 2.123 -0.513 1.00 0.62 H new ATOM 462 N ASN A 32 3.269 3.618 2.113 1.00 0.64 N ATOM 463 CA ASN A 32 3.875 4.413 3.166 1.00 0.87 C ATOM 464 C ASN A 32 5.261 4.888 2.738 1.00 1.12 C ATOM 465 O ASN A 32 6.287 4.365 3.180 1.00 1.42 O ATOM 466 CB ASN A 32 3.960 3.610 4.465 1.00 1.14 C ATOM 467 CG ASN A 32 4.272 4.470 5.679 1.00 1.58 C ATOM 468 OD1 ASN A 32 4.931 5.503 5.586 1.00 2.12 O ATOM 469 ND2 ASN A 32 3.795 4.048 6.838 1.00 1.83 N ATOM 0 H ASN A 32 3.327 2.609 2.254 1.00 0.64 H new ATOM 0 HA ASN A 32 3.248 5.287 3.345 1.00 0.87 H new ATOM 0 HB2 ASN A 32 3.015 3.092 4.627 1.00 1.14 H new ATOM 0 HB3 ASN A 32 4.729 2.845 4.362 1.00 1.14 H new ATOM 0 HD21 ASN A 32 3.971 4.584 7.688 1.00 1.83 H new ATOM 0 HD22 ASN A 32 3.251 3.186 6.882 1.00 1.83 H new