USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 240 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 1 GLY N :NH3+ 169:sc= -0.0094 (180deg=-0.22) USER MOD Single : A 4 LYS NZ :NH3+ -128:sc= -2.17 (180deg=-4.86!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 157:sc= -1 (180deg=-1.61) USER MOD Single : A 16 LYS NZ :NH3+ 166:sc= -0.0159 (180deg=-0.226) USER MOD Single : A 25 HIS : no HD1:sc= -0.441 X(o=-0.44,f=-0.92) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 56.030 0.001 -2.359 1.00 0.00 N ATOM 2 CA GLY A 1 55.768 1.347 -2.834 1.00 0.00 C ATOM 3 C GLY A 1 56.684 2.365 -2.184 1.00 0.00 C ATOM 4 O GLY A 1 56.330 3.536 -2.048 1.00 0.00 O ATOM 0 H1 GLY A 1 55.271 -0.634 -2.680 1.00 0.00 H new ATOM 0 H2 GLY A 1 56.941 -0.329 -2.737 1.00 0.00 H new ATOM 0 H3 GLY A 1 56.066 0.000 -1.320 1.00 0.00 H new ATOM 0 HA2 GLY A 1 55.897 1.382 -3.916 1.00 0.00 H new ATOM 0 HA3 GLY A 1 54.730 1.609 -2.628 1.00 0.00 H new ATOM 10 N ARG A 2 57.869 1.915 -1.779 1.00 0.00 N ATOM 11 CA ARG A 2 58.838 2.799 -1.138 1.00 0.00 C ATOM 12 C ARG A 2 59.559 3.652 -2.178 1.00 0.00 C ATOM 13 O ARG A 2 60.776 3.825 -2.120 1.00 0.00 O ATOM 14 CB ARG A 2 59.862 1.970 -0.359 1.00 0.00 C ATOM 15 CG ARG A 2 59.130 0.998 0.569 1.00 0.00 C ATOM 16 CD ARG A 2 60.147 0.259 1.441 1.00 0.00 C ATOM 17 NE ARG A 2 60.761 1.214 2.407 1.00 0.00 N ATOM 18 CZ ARG A 2 61.576 0.777 3.327 1.00 0.00 C ATOM 19 NH1 ARG A 2 62.337 1.615 3.975 1.00 0.00 N ATOM 20 NH2 ARG A 2 61.629 -0.498 3.599 1.00 0.00 N ATOM 0 H ARG A 2 58.180 0.949 -1.883 1.00 0.00 H new ATOM 0 HA ARG A 2 58.303 3.457 -0.453 1.00 0.00 H new ATOM 0 HB2 ARG A 2 60.501 1.419 -1.049 1.00 0.00 H new ATOM 0 HB3 ARG A 2 60.511 2.626 0.222 1.00 0.00 H new ATOM 0 HG2 ARG A 2 58.423 1.541 1.197 1.00 0.00 H new ATOM 0 HG3 ARG A 2 58.552 0.284 -0.018 1.00 0.00 H new ATOM 0 HD2 ARG A 2 59.659 -0.554 1.978 1.00 0.00 H new ATOM 0 HD3 ARG A 2 60.919 -0.190 0.816 1.00 0.00 H new ATOM 0 HE ARG A 2 60.544 2.209 2.349 1.00 0.00 H new ATOM 0 HH11 ARG A 2 62.295 2.612 3.762 1.00 0.00 H new ATOM 0 HH12 ARG A 2 62.974 1.274 4.694 1.00 0.00 H new ATOM 0 HH21 ARG A 2 61.033 -1.153 3.092 1.00 0.00 H new ATOM 0 HH22 ARG A 2 62.266 -0.840 4.318 1.00 0.00 H new ATOM 34 N ARG A 3 58.798 4.185 -3.129 1.00 0.00 N ATOM 35 CA ARG A 3 59.375 5.020 -4.177 1.00 0.00 C ATOM 36 C ARG A 3 59.878 6.338 -3.596 1.00 0.00 C ATOM 37 O ARG A 3 60.905 6.866 -4.022 1.00 0.00 O ATOM 38 CB ARG A 3 58.329 5.303 -5.257 1.00 0.00 C ATOM 39 CG ARG A 3 58.976 6.077 -6.408 1.00 0.00 C ATOM 40 CD ARG A 3 57.977 6.215 -7.559 1.00 0.00 C ATOM 41 NE ARG A 3 56.867 7.120 -7.149 1.00 0.00 N ATOM 42 CZ ARG A 3 55.978 7.501 -8.025 1.00 0.00 C ATOM 43 NH1 ARG A 3 56.136 7.204 -9.286 1.00 0.00 N ATOM 44 NH2 ARG A 3 54.933 8.181 -7.641 1.00 0.00 N ATOM 0 H ARG A 3 57.789 4.055 -3.196 1.00 0.00 H new ATOM 0 HA ARG A 3 60.216 4.485 -4.618 1.00 0.00 H new ATOM 0 HB2 ARG A 3 57.909 4.367 -5.625 1.00 0.00 H new ATOM 0 HB3 ARG A 3 57.504 5.878 -4.837 1.00 0.00 H new ATOM 0 HG2 ARG A 3 59.290 7.063 -6.065 1.00 0.00 H new ATOM 0 HG3 ARG A 3 59.871 5.558 -6.750 1.00 0.00 H new ATOM 0 HD2 ARG A 3 58.477 6.612 -8.442 1.00 0.00 H new ATOM 0 HD3 ARG A 3 57.581 5.236 -7.830 1.00 0.00 H new ATOM 0 HE ARG A 3 56.802 7.442 -6.183 1.00 0.00 H new ATOM 0 HH11 ARG A 3 56.954 6.674 -9.587 1.00 0.00 H new ATOM 0 HH12 ARG A 3 55.441 7.502 -9.971 1.00 0.00 H new ATOM 0 HH21 ARG A 3 54.811 8.415 -6.656 1.00 0.00 H new ATOM 0 HH22 ARG A 3 54.238 8.479 -8.326 1.00 0.00 H new ATOM 58 N LYS A 4 59.145 6.863 -2.618 1.00 0.00 N ATOM 59 CA LYS A 4 59.519 8.122 -1.980 1.00 0.00 C ATOM 60 C LYS A 4 58.805 8.264 -0.637 1.00 0.00 C ATOM 61 O LYS A 4 57.895 9.080 -0.489 1.00 0.00 O ATOM 62 CB LYS A 4 59.159 9.300 -2.897 1.00 0.00 C ATOM 63 CG LYS A 4 57.757 9.089 -3.485 1.00 0.00 C ATOM 64 CD LYS A 4 57.242 10.402 -4.093 1.00 0.00 C ATOM 65 CE LYS A 4 58.134 10.832 -5.266 1.00 0.00 C ATOM 66 NZ LYS A 4 59.365 11.490 -4.742 1.00 0.00 N ATOM 0 H LYS A 4 58.293 6.439 -2.251 1.00 0.00 H new ATOM 0 HA LYS A 4 60.595 8.124 -1.806 1.00 0.00 H new ATOM 0 HB2 LYS A 4 59.191 10.234 -2.335 1.00 0.00 H new ATOM 0 HB3 LYS A 4 59.891 9.385 -3.700 1.00 0.00 H new ATOM 0 HG2 LYS A 4 57.787 8.312 -4.248 1.00 0.00 H new ATOM 0 HG3 LYS A 4 57.075 8.746 -2.707 1.00 0.00 H new ATOM 0 HD2 LYS A 4 56.215 10.274 -4.436 1.00 0.00 H new ATOM 0 HD3 LYS A 4 57.229 11.182 -3.332 1.00 0.00 H new ATOM 0 HE2 LYS A 4 58.402 9.965 -5.870 1.00 0.00 H new ATOM 0 HE3 LYS A 4 57.591 11.518 -5.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 59.490 12.413 -5.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 59.275 11.628 -3.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 60.191 10.889 -4.939 1.00 0.00 H new ATOM 80 N ARG A 5 59.225 7.462 0.336 1.00 0.00 N ATOM 81 CA ARG A 5 58.621 7.498 1.663 1.00 0.00 C ATOM 82 C ARG A 5 57.142 7.130 1.582 1.00 0.00 C ATOM 83 O ARG A 5 56.408 7.649 0.741 1.00 0.00 O ATOM 84 CB ARG A 5 58.784 8.897 2.277 1.00 0.00 C ATOM 85 CG ARG A 5 58.556 8.845 3.803 1.00 0.00 C ATOM 86 CD ARG A 5 59.773 8.231 4.537 1.00 0.00 C ATOM 87 NE ARG A 5 59.595 6.757 4.656 1.00 0.00 N ATOM 88 CZ ARG A 5 60.564 6.018 5.123 1.00 0.00 C ATOM 89 NH1 ARG A 5 61.781 6.489 5.164 1.00 0.00 N ATOM 90 NH2 ARG A 5 60.318 4.809 5.547 1.00 0.00 N ATOM 0 H ARG A 5 59.978 6.782 0.231 1.00 0.00 H new ATOM 0 HA ARG A 5 59.127 6.771 2.298 1.00 0.00 H new ATOM 0 HB2 ARG A 5 59.782 9.280 2.065 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.074 9.587 1.820 1.00 0.00 H new ATOM 0 HG2 ARG A 5 58.373 9.851 4.179 1.00 0.00 H new ATOM 0 HG3 ARG A 5 57.664 8.256 4.019 1.00 0.00 H new ATOM 0 HD2 ARG A 5 60.690 8.454 3.991 1.00 0.00 H new ATOM 0 HD3 ARG A 5 59.876 8.676 5.527 1.00 0.00 H new ATOM 0 HE ARG A 5 58.716 6.325 4.372 1.00 0.00 H new ATOM 0 HH11 ARG A 5 61.974 7.434 4.831 1.00 0.00 H new ATOM 0 HH12 ARG A 5 62.539 5.912 5.529 1.00 0.00 H new ATOM 0 HH21 ARG A 5 59.368 4.440 5.514 1.00 0.00 H new ATOM 0 HH22 ARG A 5 61.076 4.232 5.912 1.00 0.00 H new ATOM 104 N LYS A 6 56.718 6.223 2.456 1.00 0.00 N ATOM 105 CA LYS A 6 55.327 5.777 2.477 1.00 0.00 C ATOM 106 C LYS A 6 54.370 6.965 2.612 1.00 0.00 C ATOM 107 O LYS A 6 53.902 7.286 3.705 1.00 0.00 O ATOM 108 CB LYS A 6 55.115 4.779 3.628 1.00 0.00 C ATOM 109 CG LYS A 6 55.819 5.278 4.898 1.00 0.00 C ATOM 110 CD LYS A 6 55.487 4.349 6.077 1.00 0.00 C ATOM 111 CE LYS A 6 56.185 2.991 5.908 1.00 0.00 C ATOM 112 NZ LYS A 6 56.230 2.294 7.225 1.00 0.00 N ATOM 0 H LYS A 6 57.314 5.783 3.157 1.00 0.00 H new ATOM 0 HA LYS A 6 55.109 5.280 1.532 1.00 0.00 H new ATOM 0 HB2 LYS A 6 54.049 4.654 3.819 1.00 0.00 H new ATOM 0 HB3 LYS A 6 55.505 3.801 3.347 1.00 0.00 H new ATOM 0 HG2 LYS A 6 56.897 5.308 4.739 1.00 0.00 H new ATOM 0 HG3 LYS A 6 55.502 6.296 5.125 1.00 0.00 H new ATOM 0 HD2 LYS A 6 55.802 4.812 7.012 1.00 0.00 H new ATOM 0 HD3 LYS A 6 54.409 4.204 6.141 1.00 0.00 H new ATOM 0 HE2 LYS A 6 55.650 2.382 5.179 1.00 0.00 H new ATOM 0 HE3 LYS A 6 57.195 3.133 5.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 56.702 1.374 7.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 56.758 2.875 7.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 55.261 2.147 7.573 1.00 0.00 H new ATOM 126 N TRP A 7 54.083 7.606 1.484 1.00 0.00 N ATOM 127 CA TRP A 7 53.182 8.755 1.461 1.00 0.00 C ATOM 128 C TRP A 7 52.917 9.170 0.016 1.00 0.00 C ATOM 129 O TRP A 7 52.408 10.258 -0.253 1.00 0.00 O ATOM 130 CB TRP A 7 53.801 9.924 2.231 1.00 0.00 C ATOM 131 CG TRP A 7 52.868 11.093 2.205 1.00 0.00 C ATOM 132 CD1 TRP A 7 51.739 11.204 2.946 1.00 0.00 C ATOM 133 CD2 TRP A 7 52.959 12.309 1.410 1.00 0.00 C ATOM 134 NE1 TRP A 7 51.130 12.414 2.658 1.00 0.00 N ATOM 135 CE2 TRP A 7 51.840 13.133 1.718 1.00 0.00 C ATOM 136 CE3 TRP A 7 53.898 12.779 0.456 1.00 0.00 C ATOM 137 CZ2 TRP A 7 51.656 14.383 1.101 1.00 0.00 C ATOM 138 CZ3 TRP A 7 53.716 14.035 -0.168 1.00 0.00 C ATOM 139 CH2 TRP A 7 52.597 14.836 0.154 1.00 0.00 C ATOM 0 H TRP A 7 54.461 7.350 0.572 1.00 0.00 H new ATOM 0 HA TRP A 7 52.241 8.479 1.936 1.00 0.00 H new ATOM 0 HB2 TRP A 7 54.001 9.629 3.261 1.00 0.00 H new ATOM 0 HB3 TRP A 7 54.757 10.199 1.787 1.00 0.00 H new ATOM 0 HD1 TRP A 7 51.373 10.468 3.647 1.00 0.00 H new ATOM 0 HE1 TRP A 7 50.263 12.735 3.088 1.00 0.00 H new ATOM 0 HE3 TRP A 7 54.757 12.174 0.205 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 50.800 14.992 1.351 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 54.436 14.384 -0.894 1.00 0.00 H new ATOM 0 HH2 TRP A 7 52.463 15.795 -0.325 1.00 0.00 H new ATOM 150 N LEU A 8 53.282 8.292 -0.913 1.00 0.00 N ATOM 151 CA LEU A 8 53.103 8.569 -2.333 1.00 0.00 C ATOM 152 C LEU A 8 51.627 8.538 -2.740 1.00 0.00 C ATOM 153 O LEU A 8 51.200 9.336 -3.574 1.00 0.00 O ATOM 154 CB LEU A 8 53.922 7.576 -3.181 1.00 0.00 C ATOM 155 CG LEU A 8 53.368 6.137 -3.090 1.00 0.00 C ATOM 156 CD1 LEU A 8 54.158 5.249 -4.057 1.00 0.00 C ATOM 157 CD2 LEU A 8 53.513 5.587 -1.658 1.00 0.00 C ATOM 0 H LEU A 8 53.702 7.385 -0.708 1.00 0.00 H new ATOM 0 HA LEU A 8 53.469 9.579 -2.520 1.00 0.00 H new ATOM 0 HB2 LEU A 8 53.918 7.900 -4.222 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.960 7.586 -2.848 1.00 0.00 H new ATOM 0 HG LEU A 8 52.310 6.142 -3.352 1.00 0.00 H new ATOM 0 HD11 LEU A 8 53.779 4.228 -4.005 1.00 0.00 H new ATOM 0 HD12 LEU A 8 54.045 5.627 -5.073 1.00 0.00 H new ATOM 0 HD13 LEU A 8 55.213 5.259 -3.781 1.00 0.00 H new ATOM 0 HD21 LEU A 8 53.117 4.572 -1.616 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.566 5.577 -1.377 1.00 0.00 H new ATOM 0 HD23 LEU A 8 52.959 6.222 -0.967 1.00 0.00 H new ATOM 169 N ARG A 9 50.854 7.620 -2.162 1.00 0.00 N ATOM 170 CA ARG A 9 49.430 7.513 -2.497 1.00 0.00 C ATOM 171 C ARG A 9 48.774 6.400 -1.673 1.00 0.00 C ATOM 172 O ARG A 9 47.727 5.873 -2.052 1.00 0.00 O ATOM 173 CB ARG A 9 49.270 7.238 -4.026 1.00 0.00 C ATOM 174 CG ARG A 9 48.576 8.413 -4.747 1.00 0.00 C ATOM 175 CD ARG A 9 47.069 8.377 -4.475 1.00 0.00 C ATOM 176 NE ARG A 9 46.411 9.519 -5.167 1.00 0.00 N ATOM 177 CZ ARG A 9 46.569 9.683 -6.453 1.00 0.00 C ATOM 178 NH1 ARG A 9 46.787 10.874 -6.938 1.00 0.00 N ATOM 179 NH2 ARG A 9 46.506 8.654 -7.254 1.00 0.00 N ATOM 0 H ARG A 9 51.181 6.947 -1.469 1.00 0.00 H new ATOM 0 HA ARG A 9 48.932 8.452 -2.256 1.00 0.00 H new ATOM 0 HB2 ARG A 9 50.251 7.067 -4.470 1.00 0.00 H new ATOM 0 HB3 ARG A 9 48.690 6.327 -4.173 1.00 0.00 H new ATOM 0 HG2 ARG A 9 48.994 9.359 -4.403 1.00 0.00 H new ATOM 0 HG3 ARG A 9 48.762 8.353 -5.819 1.00 0.00 H new ATOM 0 HD2 ARG A 9 46.648 7.435 -4.825 1.00 0.00 H new ATOM 0 HD3 ARG A 9 46.881 8.431 -3.403 1.00 0.00 H new ATOM 0 HE ARG A 9 45.836 10.174 -4.636 1.00 0.00 H new ATOM 0 HH11 ARG A 9 46.834 11.678 -6.313 1.00 0.00 H new ATOM 0 HH12 ARG A 9 46.910 11.001 -7.943 1.00 0.00 H new ATOM 0 HH21 ARG A 9 46.333 7.723 -6.875 1.00 0.00 H new ATOM 0 HH22 ARG A 9 46.629 8.781 -8.258 1.00 0.00 H new ATOM 193 N ARG A 10 49.384 6.056 -0.545 1.00 0.00 N ATOM 194 CA ARG A 10 48.834 5.015 0.319 1.00 0.00 C ATOM 195 C ARG A 10 47.362 5.315 0.620 1.00 0.00 C ATOM 196 O ARG A 10 46.468 4.856 -0.091 1.00 0.00 O ATOM 197 CB ARG A 10 49.647 4.928 1.634 1.00 0.00 C ATOM 198 CG ARG A 10 50.239 6.309 1.980 1.00 0.00 C ATOM 199 CD ARG A 10 50.580 6.378 3.473 1.00 0.00 C ATOM 200 NE ARG A 10 51.443 5.223 3.845 1.00 0.00 N ATOM 201 CZ ARG A 10 51.765 5.025 5.095 1.00 0.00 C ATOM 202 NH1 ARG A 10 51.958 3.812 5.535 1.00 0.00 N ATOM 203 NH2 ARG A 10 51.894 6.042 5.903 1.00 0.00 N ATOM 0 H ARG A 10 50.250 6.476 -0.209 1.00 0.00 H new ATOM 0 HA ARG A 10 48.901 4.055 -0.192 1.00 0.00 H new ATOM 0 HB2 ARG A 10 49.006 4.584 2.446 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.448 4.196 1.529 1.00 0.00 H new ATOM 0 HG2 ARG A 10 51.135 6.488 1.386 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.526 7.093 1.725 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.093 7.314 3.696 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.665 6.367 4.066 1.00 0.00 H new ATOM 0 HE ARG A 10 51.783 4.587 3.124 1.00 0.00 H new ATOM 0 HH11 ARG A 10 51.857 3.018 4.903 1.00 0.00 H new ATOM 0 HH12 ARG A 10 52.210 3.658 6.511 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.743 6.990 5.558 1.00 0.00 H new ATOM 0 HH22 ARG A 10 52.145 5.889 6.880 1.00 0.00 H new ATOM 217 N ILE A 11 47.124 6.090 1.676 1.00 0.00 N ATOM 218 CA ILE A 11 45.761 6.453 2.067 1.00 0.00 C ATOM 219 C ILE A 11 45.280 7.641 1.243 1.00 0.00 C ATOM 220 O ILE A 11 44.078 7.867 1.110 1.00 0.00 O ATOM 221 CB ILE A 11 45.700 6.816 3.571 1.00 0.00 C ATOM 222 CG1 ILE A 11 44.285 7.275 3.974 1.00 0.00 C ATOM 223 CG2 ILE A 11 46.690 7.946 3.865 1.00 0.00 C ATOM 224 CD1 ILE A 11 43.238 6.212 3.600 1.00 0.00 C ATOM 0 H ILE A 11 47.853 6.478 2.275 1.00 0.00 H new ATOM 0 HA ILE A 11 45.115 5.594 1.884 1.00 0.00 H new ATOM 0 HB ILE A 11 45.958 5.926 4.146 1.00 0.00 H new ATOM 0 HG12 ILE A 11 44.251 7.464 5.047 1.00 0.00 H new ATOM 0 HG13 ILE A 11 44.048 8.216 3.477 1.00 0.00 H new ATOM 0 HG21 ILE A 11 46.647 8.201 4.924 1.00 0.00 H new ATOM 0 HG22 ILE A 11 47.699 7.621 3.611 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.430 8.821 3.270 1.00 0.00 H new ATOM 0 HD11 ILE A 11 42.247 6.558 3.894 1.00 0.00 H new ATOM 0 HD12 ILE A 11 43.259 6.044 2.523 1.00 0.00 H new ATOM 0 HD13 ILE A 11 43.465 5.280 4.117 1.00 0.00 H new ATOM 236 N GLY A 12 46.222 8.393 0.684 1.00 0.00 N ATOM 237 CA GLY A 12 45.871 9.539 -0.129 1.00 0.00 C ATOM 238 C GLY A 12 44.924 9.144 -1.239 1.00 0.00 C ATOM 239 O GLY A 12 44.004 9.882 -1.583 1.00 0.00 O ATOM 0 H GLY A 12 47.224 8.228 0.781 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.408 10.304 0.494 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.773 9.978 -0.555 1.00 0.00 H new ATOM 243 N LYS A 13 45.144 7.957 -1.789 1.00 0.00 N ATOM 244 CA LYS A 13 44.290 7.445 -2.856 1.00 0.00 C ATOM 245 C LYS A 13 42.817 7.637 -2.498 1.00 0.00 C ATOM 246 O LYS A 13 41.941 7.587 -3.361 1.00 0.00 O ATOM 247 CB LYS A 13 44.571 5.957 -3.057 1.00 0.00 C ATOM 248 CG LYS A 13 43.720 5.423 -4.210 1.00 0.00 C ATOM 249 CD LYS A 13 44.192 4.013 -4.589 1.00 0.00 C ATOM 250 CE LYS A 13 44.115 3.083 -3.370 1.00 0.00 C ATOM 251 NZ LYS A 13 42.855 3.346 -2.616 1.00 0.00 N ATOM 0 H LYS A 13 45.903 7.332 -1.516 1.00 0.00 H new ATOM 0 HA LYS A 13 44.505 7.993 -3.774 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.629 5.802 -3.271 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.347 5.408 -2.142 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.670 5.400 -3.920 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.798 6.087 -5.071 1.00 0.00 H new ATOM 0 HD2 LYS A 13 43.574 3.619 -5.396 1.00 0.00 H new ATOM 0 HD3 LYS A 13 45.216 4.052 -4.962 1.00 0.00 H new ATOM 0 HE2 LYS A 13 44.147 2.042 -3.692 1.00 0.00 H new ATOM 0 HE3 LYS A 13 44.978 3.243 -2.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 42.605 2.507 -2.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 42.993 4.159 -1.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 42.087 3.556 -3.285 1.00 0.00 H new ATOM 265 N GLY A 14 42.557 7.852 -1.207 1.00 0.00 N ATOM 266 CA GLY A 14 41.201 8.046 -0.710 1.00 0.00 C ATOM 267 C GLY A 14 40.886 9.505 -0.436 1.00 0.00 C ATOM 268 O GLY A 14 39.808 9.985 -0.787 1.00 0.00 O ATOM 0 H GLY A 14 43.276 7.896 -0.485 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.491 7.655 -1.439 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.067 7.470 0.206 1.00 0.00 H new ATOM 272 N VAL A 15 41.824 10.218 0.202 1.00 0.00 N ATOM 273 CA VAL A 15 41.615 11.640 0.526 1.00 0.00 C ATOM 274 C VAL A 15 42.392 12.544 -0.431 1.00 0.00 C ATOM 275 O VAL A 15 41.892 13.587 -0.853 1.00 0.00 O ATOM 276 CB VAL A 15 42.055 11.954 1.972 1.00 0.00 C ATOM 277 CG1 VAL A 15 41.102 11.268 2.952 1.00 0.00 C ATOM 278 CG2 VAL A 15 43.477 11.442 2.212 1.00 0.00 C ATOM 0 H VAL A 15 42.724 9.842 0.501 1.00 0.00 H new ATOM 0 HA VAL A 15 40.548 11.834 0.422 1.00 0.00 H new ATOM 0 HB VAL A 15 42.032 13.033 2.124 1.00 0.00 H new ATOM 0 HG11 VAL A 15 41.411 11.488 3.974 1.00 0.00 H new ATOM 0 HG12 VAL A 15 40.089 11.636 2.792 1.00 0.00 H new ATOM 0 HG13 VAL A 15 41.127 10.190 2.790 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.778 11.669 3.235 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.507 10.364 2.056 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.161 11.928 1.517 1.00 0.00 H new ATOM 288 N LYS A 16 43.612 12.144 -0.769 1.00 0.00 N ATOM 289 CA LYS A 16 44.439 12.935 -1.675 1.00 0.00 C ATOM 290 C LYS A 16 43.863 12.923 -3.088 1.00 0.00 C ATOM 291 O LYS A 16 43.990 13.899 -3.826 1.00 0.00 O ATOM 292 CB LYS A 16 45.865 12.382 -1.699 1.00 0.00 C ATOM 293 CG LYS A 16 46.778 13.350 -2.453 1.00 0.00 C ATOM 294 CD LYS A 16 48.208 12.806 -2.453 1.00 0.00 C ATOM 295 CE LYS A 16 49.070 13.632 -3.408 1.00 0.00 C ATOM 296 NZ LYS A 16 49.126 15.043 -2.932 1.00 0.00 N ATOM 0 H LYS A 16 44.048 11.285 -0.434 1.00 0.00 H new ATOM 0 HA LYS A 16 44.452 13.963 -1.313 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.229 12.242 -0.681 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.879 11.404 -2.180 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.426 13.477 -3.477 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.751 14.333 -1.983 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.623 12.845 -1.446 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.210 11.760 -2.758 1.00 0.00 H new ATOM 0 HE2 LYS A 16 50.076 13.215 -3.461 1.00 0.00 H new ATOM 0 HE3 LYS A 16 48.655 13.593 -4.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 49.887 15.547 -3.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 48.217 15.511 -3.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 49.312 15.057 -1.909 1.00 0.00 H new ATOM 310 N ILE A 17 43.230 11.812 -3.463 1.00 0.00 N ATOM 311 CA ILE A 17 42.641 11.686 -4.796 1.00 0.00 C ATOM 312 C ILE A 17 41.866 12.951 -5.173 1.00 0.00 C ATOM 313 O ILE A 17 41.724 13.272 -6.354 1.00 0.00 O ATOM 314 CB ILE A 17 41.695 10.468 -4.860 1.00 0.00 C ATOM 315 CG1 ILE A 17 41.096 10.350 -6.272 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.576 10.625 -3.824 1.00 0.00 C ATOM 317 CD1 ILE A 17 40.328 9.031 -6.411 1.00 0.00 C ATOM 0 H ILE A 17 43.112 10.992 -2.868 1.00 0.00 H new ATOM 0 HA ILE A 17 43.456 11.545 -5.506 1.00 0.00 H new ATOM 0 HB ILE A 17 42.258 9.562 -4.637 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.428 11.190 -6.463 1.00 0.00 H new ATOM 0 HG13 ILE A 17 41.890 10.398 -7.017 1.00 0.00 H new ATOM 0 HG21 ILE A 17 39.911 9.763 -3.873 1.00 0.00 H new ATOM 0 HG22 ILE A 17 41.010 10.692 -2.827 1.00 0.00 H new ATOM 0 HG23 ILE A 17 40.010 11.532 -4.035 1.00 0.00 H new ATOM 0 HD11 ILE A 17 39.908 8.958 -7.414 1.00 0.00 H new ATOM 0 HD12 ILE A 17 41.006 8.195 -6.240 1.00 0.00 H new ATOM 0 HD13 ILE A 17 39.522 9.000 -5.678 1.00 0.00 H new ATOM 329 N ILE A 18 41.378 13.674 -4.162 1.00 0.00 N ATOM 330 CA ILE A 18 40.626 14.918 -4.383 1.00 0.00 C ATOM 331 C ILE A 18 41.116 15.992 -3.409 1.00 0.00 C ATOM 332 O ILE A 18 41.893 16.872 -3.780 1.00 0.00 O ATOM 333 CB ILE A 18 39.099 14.697 -4.183 1.00 0.00 C ATOM 334 CG1 ILE A 18 38.540 13.828 -5.344 1.00 0.00 C ATOM 335 CG2 ILE A 18 38.372 16.059 -4.156 1.00 0.00 C ATOM 336 CD1 ILE A 18 37.279 13.069 -4.897 1.00 0.00 C ATOM 0 H ILE A 18 41.489 13.421 -3.180 1.00 0.00 H new ATOM 0 HA ILE A 18 40.794 15.240 -5.411 1.00 0.00 H new ATOM 0 HB ILE A 18 38.932 14.184 -3.236 1.00 0.00 H new ATOM 0 HG12 ILE A 18 38.305 14.462 -6.199 1.00 0.00 H new ATOM 0 HG13 ILE A 18 39.300 13.119 -5.673 1.00 0.00 H new ATOM 0 HG21 ILE A 18 37.303 15.898 -4.016 1.00 0.00 H new ATOM 0 HG22 ILE A 18 38.759 16.662 -3.335 1.00 0.00 H new ATOM 0 HG23 ILE A 18 38.540 16.580 -5.099 1.00 0.00 H new ATOM 0 HD11 ILE A 18 36.904 12.467 -5.725 1.00 0.00 H new ATOM 0 HD12 ILE A 18 37.524 12.419 -4.057 1.00 0.00 H new ATOM 0 HD13 ILE A 18 36.514 13.783 -4.592 1.00 0.00 H new ATOM 348 N GLY A 19 40.657 15.912 -2.163 1.00 0.00 N ATOM 349 CA GLY A 19 41.053 16.876 -1.150 1.00 0.00 C ATOM 350 C GLY A 19 40.130 16.847 0.052 1.00 0.00 C ATOM 351 O GLY A 19 40.346 17.564 1.029 1.00 0.00 O ATOM 0 H GLY A 19 40.014 15.192 -1.835 1.00 0.00 H new ATOM 0 HA2 GLY A 19 42.073 16.666 -0.829 1.00 0.00 H new ATOM 0 HA3 GLY A 19 41.054 17.877 -1.582 1.00 0.00 H new ATOM 355 N GLY A 20 39.096 16.015 -0.021 1.00 0.00 N ATOM 356 CA GLY A 20 38.143 15.901 1.070 1.00 0.00 C ATOM 357 C GLY A 20 37.186 17.075 1.112 1.00 0.00 C ATOM 358 O GLY A 20 36.248 17.097 1.910 1.00 0.00 O ATOM 0 H GLY A 20 38.900 15.414 -0.821 1.00 0.00 H new ATOM 0 HA2 GLY A 20 37.577 14.976 0.962 1.00 0.00 H new ATOM 0 HA3 GLY A 20 38.681 15.837 2.016 1.00 0.00 H new ATOM 362 N ALA A 21 37.423 18.059 0.247 1.00 0.00 N ATOM 363 CA ALA A 21 36.570 19.242 0.193 1.00 0.00 C ATOM 364 C ALA A 21 35.257 18.923 -0.516 1.00 0.00 C ATOM 365 O ALA A 21 34.556 19.823 -0.980 1.00 0.00 O ATOM 366 CB ALA A 21 37.292 20.364 -0.537 1.00 0.00 C ATOM 0 H ALA A 21 38.193 18.060 -0.421 1.00 0.00 H new ATOM 0 HA ALA A 21 36.347 19.558 1.212 1.00 0.00 H new ATOM 0 HB1 ALA A 21 36.651 21.245 -0.575 1.00 0.00 H new ATOM 0 HB2 ALA A 21 38.214 20.608 -0.009 1.00 0.00 H new ATOM 0 HB3 ALA A 21 37.529 20.044 -1.552 1.00 0.00 H new ATOM 372 N ALA A 22 34.929 17.636 -0.596 1.00 0.00 N ATOM 373 CA ALA A 22 33.698 17.205 -1.252 1.00 0.00 C ATOM 374 C ALA A 22 33.326 15.794 -0.808 1.00 0.00 C ATOM 375 O ALA A 22 32.175 15.524 -0.464 1.00 0.00 O ATOM 376 CB ALA A 22 33.877 17.241 -2.762 1.00 0.00 C ATOM 0 H ALA A 22 35.495 16.877 -0.217 1.00 0.00 H new ATOM 0 HA ALA A 22 32.894 17.885 -0.969 1.00 0.00 H new ATOM 0 HB1 ALA A 22 32.955 16.918 -3.245 1.00 0.00 H new ATOM 0 HB2 ALA A 22 34.115 18.257 -3.076 1.00 0.00 H new ATOM 0 HB3 ALA A 22 34.690 16.573 -3.048 1.00 0.00 H new ATOM 382 N LEU A 23 34.309 14.897 -0.816 1.00 0.00 N ATOM 383 CA LEU A 23 34.078 13.513 -0.410 1.00 0.00 C ATOM 384 C LEU A 23 34.030 13.407 1.111 1.00 0.00 C ATOM 385 O LEU A 23 34.817 12.680 1.718 1.00 0.00 O ATOM 386 CB LEU A 23 35.202 12.618 -0.955 1.00 0.00 C ATOM 387 CG LEU A 23 34.830 11.121 -0.804 1.00 0.00 C ATOM 388 CD1 LEU A 23 33.950 10.656 -1.975 1.00 0.00 C ATOM 389 CD2 LEU A 23 36.108 10.270 -0.784 1.00 0.00 C ATOM 0 H LEU A 23 35.268 15.102 -1.097 1.00 0.00 H new ATOM 0 HA LEU A 23 33.122 13.184 -0.816 1.00 0.00 H new ATOM 0 HB2 LEU A 23 35.382 12.849 -2.005 1.00 0.00 H new ATOM 0 HB3 LEU A 23 36.129 12.823 -0.420 1.00 0.00 H new ATOM 0 HG LEU A 23 34.279 11.001 0.129 1.00 0.00 H new ATOM 0 HD11 LEU A 23 33.702 9.602 -1.847 1.00 0.00 H new ATOM 0 HD12 LEU A 23 33.033 11.245 -1.997 1.00 0.00 H new ATOM 0 HD13 LEU A 23 34.490 10.790 -2.912 1.00 0.00 H new ATOM 0 HD21 LEU A 23 35.843 9.218 -0.678 1.00 0.00 H new ATOM 0 HD22 LEU A 23 36.656 10.414 -1.715 1.00 0.00 H new ATOM 0 HD23 LEU A 23 36.734 10.573 0.055 1.00 0.00 H new ATOM 401 N ASP A 24 33.103 14.138 1.722 1.00 0.00 N ATOM 402 CA ASP A 24 32.961 14.120 3.173 1.00 0.00 C ATOM 403 C ASP A 24 31.686 14.844 3.594 1.00 0.00 C ATOM 404 O ASP A 24 31.213 14.686 4.720 1.00 0.00 O ATOM 405 CB ASP A 24 34.172 14.792 3.824 1.00 0.00 C ATOM 406 CG ASP A 24 34.036 14.727 5.347 1.00 0.00 C ATOM 407 OD1 ASP A 24 34.182 13.645 5.890 1.00 0.00 O ATOM 408 OD2 ASP A 24 33.789 15.763 5.944 1.00 0.00 O ATOM 0 H ASP A 24 32.443 14.747 1.238 1.00 0.00 H new ATOM 0 HA ASP A 24 32.902 13.083 3.502 1.00 0.00 H new ATOM 0 HB2 ASP A 24 35.090 14.295 3.509 1.00 0.00 H new ATOM 0 HB3 ASP A 24 34.244 15.830 3.499 1.00 0.00 H new ATOM 413 N HIS A 25 31.135 15.639 2.681 1.00 0.00 N ATOM 414 CA HIS A 25 29.914 16.388 2.963 1.00 0.00 C ATOM 415 C HIS A 25 28.691 15.478 2.877 1.00 0.00 C ATOM 416 O HIS A 25 27.810 15.686 2.044 1.00 0.00 O ATOM 417 CB HIS A 25 29.766 17.537 1.965 1.00 0.00 C ATOM 418 CG HIS A 25 28.572 18.374 2.335 1.00 0.00 C ATOM 419 ND1 HIS A 25 27.437 18.432 1.543 1.00 0.00 N ATOM 420 CD2 HIS A 25 28.323 19.191 3.410 1.00 0.00 C ATOM 421 CE1 HIS A 25 26.565 19.259 2.146 1.00 0.00 C ATOM 422 NE2 HIS A 25 27.055 19.749 3.287 1.00 0.00 N ATOM 0 H HIS A 25 31.512 15.781 1.744 1.00 0.00 H new ATOM 0 HA HIS A 25 29.983 16.789 3.974 1.00 0.00 H new ATOM 0 HB2 HIS A 25 30.667 18.150 1.965 1.00 0.00 H new ATOM 0 HB3 HIS A 25 29.648 17.143 0.956 1.00 0.00 H new ATOM 0 HD2 HIS A 25 29.007 19.373 4.226 1.00 0.00 H new ATOM 0 HE1 HIS A 25 25.587 19.498 1.755 1.00 0.00 H new ATOM 0 HE2 HIS A 25 26.597 20.394 3.931 1.00 0.00 H new ATOM 430 N LEU A 26 28.644 14.471 3.743 1.00 0.00 N ATOM 431 CA LEU A 26 27.522 13.540 3.754 1.00 0.00 C ATOM 432 C LEU A 26 26.273 14.213 4.317 1.00 0.00 C ATOM 433 O LEU A 26 25.299 14.440 3.599 1.00 0.00 O ATOM 434 CB LEU A 26 27.870 12.307 4.597 1.00 0.00 C ATOM 435 CG LEU A 26 29.290 11.832 4.268 1.00 0.00 C ATOM 436 CD1 LEU A 26 29.593 10.561 5.066 1.00 0.00 C ATOM 437 CD2 LEU A 26 29.410 11.537 2.764 1.00 0.00 C ATOM 0 H LEU A 26 29.363 14.280 4.441 1.00 0.00 H new ATOM 0 HA LEU A 26 27.321 13.230 2.728 1.00 0.00 H new ATOM 0 HB2 LEU A 26 27.795 12.548 5.657 1.00 0.00 H new ATOM 0 HB3 LEU A 26 27.155 11.508 4.400 1.00 0.00 H new ATOM 0 HG LEU A 26 30.003 12.613 4.534 1.00 0.00 H new ATOM 0 HD11 LEU A 26 30.602 10.219 4.836 1.00 0.00 H new ATOM 0 HD12 LEU A 26 29.517 10.774 6.132 1.00 0.00 H new ATOM 0 HD13 LEU A 26 28.877 9.784 4.799 1.00 0.00 H new ATOM 0 HD21 LEU A 26 30.422 11.200 2.539 1.00 0.00 H new ATOM 0 HD22 LEU A 26 28.699 10.759 2.488 1.00 0.00 H new ATOM 0 HD23 LEU A 26 29.195 12.443 2.197 1.00 0.00 H new TER 449 LEU A 26