USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 201 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 13 SER OG : rot 180:sc= 0.116 USER MOD Set 1.2: A 17 HIS : no HE2:sc= -2.85! X(o=-2.7!,f=-2.9) USER MOD Set 2.1: A 4 GLN :FLIP amide:sc= -0.092 F(o=-2.1,f=-0.58) USER MOD Set 2.2: A 9 GLN :FLIP amide:sc= -0.49 F(o=-1.7,f=-0.58) USER MOD Set 3.1: A 5 CYS SG : rot 176:sc= -2.03! USER MOD Set 3.2: A 7 THR OG1 : rot 103:sc= 0.0613 USER MOD Set 3.3: A 8 CYS SG : rot -61:sc= -1.03 USER MOD Set 3.4: A 21 HIS : no HE2:sc= -2.9! X(o=-7.2!,f=-7.5) USER MOD Set 3.5: A 22 THR OG1 : rot -71:sc= 0.0937 USER MOD Set 3.6: A 25 HIS : no HE2:sc= -1.43 X(o=-7.2,f=-7.4) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -172:sc= 0.0558 (180deg=-0.0277) USER MOD Single : A 20 THR OG1 : rot 96:sc= 0.525 USER MOD Single : A 24 THR OG1 : rot 98:sc= 0.976 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 -8.766 8.085 -2.971 1.00 0.00 N ATOM 26 CA PRO A 2 -7.811 7.133 -2.317 1.00 0.00 C ATOM 27 C PRO A 2 -7.047 6.232 -3.296 1.00 0.00 C ATOM 28 O PRO A 2 -7.382 6.113 -4.459 1.00 0.00 O ATOM 29 CB PRO A 2 -8.697 6.348 -1.330 1.00 0.00 C ATOM 30 CG PRO A 2 -10.112 6.463 -1.955 1.00 0.00 C ATOM 31 CD PRO A 2 -10.147 7.925 -2.419 1.00 0.00 C ATOM 0 HA PRO A 2 -6.996 7.660 -1.821 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.379 5.309 -1.242 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.663 6.778 -0.329 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -10.247 5.770 -2.785 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.896 6.248 -1.229 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -10.915 8.100 -3.173 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -10.345 8.613 -1.597 1.00 0.00 H new ATOM 39 N PHE A 3 -6.031 5.628 -2.745 1.00 0.00 N ATOM 40 CA PHE A 3 -5.130 4.698 -3.492 1.00 0.00 C ATOM 41 C PHE A 3 -5.267 3.323 -2.861 1.00 0.00 C ATOM 42 O PHE A 3 -4.725 3.093 -1.802 1.00 0.00 O ATOM 43 CB PHE A 3 -3.712 5.237 -3.367 1.00 0.00 C ATOM 44 CG PHE A 3 -3.641 6.540 -4.165 1.00 0.00 C ATOM 45 CD1 PHE A 3 -3.585 6.497 -5.543 1.00 0.00 C ATOM 46 CD2 PHE A 3 -3.643 7.761 -3.521 1.00 0.00 C ATOM 47 CE1 PHE A 3 -3.531 7.664 -6.273 1.00 0.00 C ATOM 48 CE2 PHE A 3 -3.590 8.930 -4.250 1.00 0.00 C ATOM 49 CZ PHE A 3 -3.534 8.883 -5.626 1.00 0.00 C ATOM 0 H PHE A 3 -5.777 5.746 -1.764 1.00 0.00 H new ATOM 0 HA PHE A 3 -5.383 4.623 -4.550 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -3.460 5.414 -2.321 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -2.992 4.514 -3.750 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.583 5.544 -6.052 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -3.686 7.801 -2.443 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.486 7.625 -7.351 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.592 9.883 -3.742 1.00 0.00 H new ATOM 0 HZ PHE A 3 -3.493 9.799 -6.197 1.00 0.00 H new ATOM 59 N GLN A 4 -5.976 2.443 -3.521 1.00 0.00 N ATOM 60 CA GLN A 4 -6.153 1.079 -2.939 1.00 0.00 C ATOM 61 C GLN A 4 -5.268 0.015 -3.590 1.00 0.00 C ATOM 62 O GLN A 4 -4.776 0.151 -4.692 1.00 0.00 O ATOM 63 CB GLN A 4 -7.652 0.703 -3.072 1.00 0.00 C ATOM 64 CG GLN A 4 -8.048 -0.318 -1.981 1.00 0.00 C ATOM 65 CD GLN A 4 -9.538 -0.651 -2.088 1.00 0.00 C ATOM 66 OE1 GLN A 4 -9.886 -1.901 -2.193 1.00 0.00 O flip ATOM 67 NE2 GLN A 4 -10.392 0.214 -2.074 1.00 0.00 N flip ATOM 0 H GLN A 4 -6.431 2.604 -4.419 1.00 0.00 H new ATOM 0 HA GLN A 4 -5.841 1.108 -1.895 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.268 1.598 -2.983 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.842 0.282 -4.059 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.456 -1.226 -2.090 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.828 0.089 -0.994 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -10.123 1.195 -1.992 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -11.377 -0.041 -2.144 1.00 0.00 H new ATOM 76 N CYS A 5 -5.122 -1.026 -2.817 1.00 0.00 N ATOM 77 CA CYS A 5 -4.328 -2.219 -3.158 1.00 0.00 C ATOM 78 C CYS A 5 -5.352 -3.293 -3.501 1.00 0.00 C ATOM 79 O CYS A 5 -6.022 -3.769 -2.604 1.00 0.00 O ATOM 80 CB CYS A 5 -3.522 -2.638 -1.955 1.00 0.00 C ATOM 81 SG CYS A 5 -2.676 -4.216 -2.173 1.00 0.00 S ATOM 0 H CYS A 5 -5.559 -1.089 -1.898 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.636 -2.042 -3.981 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.784 -1.866 -1.735 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.182 -2.705 -1.090 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.947 -4.466 -1.126 1.00 0.00 H new ATOM 86 N LYS A 6 -5.452 -3.654 -4.757 1.00 0.00 N ATOM 87 CA LYS A 6 -6.449 -4.702 -5.131 1.00 0.00 C ATOM 88 C LYS A 6 -5.710 -6.045 -5.145 1.00 0.00 C ATOM 89 O LYS A 6 -5.785 -6.840 -6.061 1.00 0.00 O ATOM 90 CB LYS A 6 -7.036 -4.359 -6.526 1.00 0.00 C ATOM 91 CG LYS A 6 -8.279 -5.262 -6.781 1.00 0.00 C ATOM 92 CD LYS A 6 -9.010 -4.874 -8.086 1.00 0.00 C ATOM 93 CE LYS A 6 -8.095 -5.096 -9.304 1.00 0.00 C ATOM 94 NZ LYS A 6 -8.848 -4.821 -10.560 1.00 0.00 N ATOM 0 H LYS A 6 -4.898 -3.276 -5.525 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.277 -4.752 -4.424 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.318 -3.307 -6.569 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.287 -4.520 -7.301 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.966 -6.305 -6.836 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.967 -5.179 -5.940 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.917 -5.469 -8.192 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.318 -3.829 -8.041 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.225 -4.442 -9.240 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.724 -6.121 -9.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.225 -4.973 -11.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.664 -5.462 -10.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.181 -3.836 -10.556 1.00 0.00 H new ATOM 108 N THR A 7 -4.997 -6.216 -4.064 1.00 0.00 N ATOM 109 CA THR A 7 -4.188 -7.434 -3.814 1.00 0.00 C ATOM 110 C THR A 7 -4.737 -7.935 -2.474 1.00 0.00 C ATOM 111 O THR A 7 -4.924 -9.124 -2.302 1.00 0.00 O ATOM 112 CB THR A 7 -2.697 -7.066 -3.695 1.00 0.00 C ATOM 113 OG1 THR A 7 -2.396 -6.274 -4.839 1.00 0.00 O ATOM 114 CG2 THR A 7 -1.819 -8.318 -3.883 1.00 0.00 C ATOM 0 H THR A 7 -4.944 -5.527 -3.314 1.00 0.00 H new ATOM 0 HA THR A 7 -4.253 -8.177 -4.608 1.00 0.00 H new ATOM 0 HB THR A 7 -2.518 -6.590 -2.731 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.345 -5.330 -4.579 1.00 0.00 H new ATOM 0 HG21 THR A 7 -0.768 -8.042 -3.796 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.065 -9.053 -3.117 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.001 -8.746 -4.869 1.00 0.00 H new ATOM 122 N CYS A 8 -4.976 -7.007 -1.565 1.00 0.00 N ATOM 123 CA CYS A 8 -5.520 -7.389 -0.218 1.00 0.00 C ATOM 124 C CYS A 8 -6.833 -6.655 0.090 1.00 0.00 C ATOM 125 O CYS A 8 -7.698 -7.230 0.717 1.00 0.00 O ATOM 126 CB CYS A 8 -4.496 -7.060 0.880 1.00 0.00 C ATOM 127 SG CYS A 8 -4.071 -5.322 1.137 1.00 0.00 S ATOM 0 H CYS A 8 -4.818 -6.008 -1.700 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.716 -8.461 -0.239 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.875 -7.456 1.822 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.577 -7.601 0.654 1.00 0.00 H new ATOM 0 HG CYS A 8 -3.552 -4.837 0.049 1.00 0.00 H new ATOM 132 N GLN A 9 -6.896 -5.424 -0.364 1.00 0.00 N ATOM 133 CA GLN A 9 -8.051 -4.462 -0.215 1.00 0.00 C ATOM 134 C GLN A 9 -7.739 -3.476 0.928 1.00 0.00 C ATOM 135 O GLN A 9 -8.472 -3.342 1.890 1.00 0.00 O ATOM 136 CB GLN A 9 -9.418 -5.191 0.110 1.00 0.00 C ATOM 137 CG GLN A 9 -9.849 -6.118 -1.055 1.00 0.00 C ATOM 138 CD GLN A 9 -10.127 -5.271 -2.303 1.00 0.00 C ATOM 139 OE1 GLN A 9 -9.331 -5.379 -3.330 1.00 0.00 O flip ATOM 140 NE2 GLN A 9 -11.066 -4.502 -2.353 1.00 0.00 N flip ATOM 0 H GLN A 9 -6.120 -5.010 -0.880 1.00 0.00 H new ATOM 0 HA GLN A 9 -8.167 -3.947 -1.169 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.313 -5.776 1.024 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -10.195 -4.449 0.294 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -9.066 -6.847 -1.264 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -10.741 -6.680 -0.777 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -11.694 -4.411 -1.554 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -11.227 -3.947 -3.194 1.00 0.00 H new ATOM 149 N ARG A 10 -6.625 -2.808 0.761 1.00 0.00 N ATOM 150 CA ARG A 10 -6.134 -1.794 1.758 1.00 0.00 C ATOM 151 C ARG A 10 -6.063 -0.464 1.015 1.00 0.00 C ATOM 152 O ARG A 10 -5.735 -0.485 -0.149 1.00 0.00 O ATOM 153 CB ARG A 10 -4.756 -2.263 2.241 1.00 0.00 C ATOM 154 CG ARG A 10 -4.198 -1.341 3.343 1.00 0.00 C ATOM 155 CD ARG A 10 -2.852 -1.932 3.786 1.00 0.00 C ATOM 156 NE ARG A 10 -2.194 -0.994 4.742 1.00 0.00 N ATOM 157 CZ ARG A 10 -1.777 -1.435 5.898 1.00 0.00 C ATOM 158 NH1 ARG A 10 -2.604 -1.474 6.904 1.00 0.00 N ATOM 159 NH2 ARG A 10 -0.535 -1.828 6.008 1.00 0.00 N ATOM 0 H ARG A 10 -6.015 -2.924 -0.048 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.779 -1.682 2.629 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.830 -3.282 2.621 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.063 -2.286 1.400 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.068 -0.326 2.967 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.889 -1.284 4.184 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.005 -2.903 4.258 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.211 -2.096 2.920 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.071 -0.012 4.493 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.568 -1.162 6.784 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -2.288 -1.817 7.811 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.087 -1.786 5.200 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.187 -2.176 6.902 1.00 0.00 H new ATOM 173 N LYS A 11 -6.350 0.641 1.663 1.00 0.00 N ATOM 174 CA LYS A 11 -6.287 1.954 0.936 1.00 0.00 C ATOM 175 C LYS A 11 -5.140 2.819 1.453 1.00 0.00 C ATOM 176 O LYS A 11 -4.582 2.543 2.497 1.00 0.00 O ATOM 177 CB LYS A 11 -7.649 2.663 1.111 1.00 0.00 C ATOM 178 CG LYS A 11 -7.849 3.173 2.557 1.00 0.00 C ATOM 179 CD LYS A 11 -9.195 3.919 2.632 1.00 0.00 C ATOM 180 CE LYS A 11 -9.426 4.424 4.064 1.00 0.00 C ATOM 181 NZ LYS A 11 -10.720 5.161 4.132 1.00 0.00 N ATOM 0 H LYS A 11 -6.620 0.694 2.645 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.092 1.783 -0.123 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.714 3.501 0.418 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.453 1.974 0.854 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.839 2.338 3.258 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.032 3.837 2.841 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.197 4.757 1.935 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.007 3.256 2.334 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.437 3.584 4.759 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.608 5.077 4.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.875 5.502 5.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.693 5.971 3.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.497 4.525 3.861 1.00 0.00 H new ATOM 195 N PHE A 12 -4.826 3.845 0.697 1.00 0.00 N ATOM 196 CA PHE A 12 -3.718 4.764 1.082 1.00 0.00 C ATOM 197 C PHE A 12 -4.086 6.217 0.803 1.00 0.00 C ATOM 198 O PHE A 12 -5.131 6.505 0.250 1.00 0.00 O ATOM 199 CB PHE A 12 -2.465 4.308 0.286 1.00 0.00 C ATOM 200 CG PHE A 12 -2.070 2.911 0.801 1.00 0.00 C ATOM 201 CD1 PHE A 12 -1.268 2.807 1.920 1.00 0.00 C ATOM 202 CD2 PHE A 12 -2.522 1.750 0.185 1.00 0.00 C ATOM 203 CE1 PHE A 12 -0.924 1.572 2.420 1.00 0.00 C ATOM 204 CE2 PHE A 12 -2.179 0.514 0.684 1.00 0.00 C ATOM 205 CZ PHE A 12 -1.380 0.429 1.803 1.00 0.00 C ATOM 0 H PHE A 12 -5.296 4.083 -0.176 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.518 4.716 2.152 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.681 4.276 -0.782 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.646 5.013 0.425 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.908 3.701 2.406 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.148 1.818 -0.693 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.297 1.499 3.296 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.534 -0.384 0.201 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.110 -0.539 2.198 1.00 0.00 H new ATOM 215 N SER A 13 -3.179 7.069 1.197 1.00 0.00 N ATOM 216 CA SER A 13 -3.335 8.543 1.028 1.00 0.00 C ATOM 217 C SER A 13 -2.592 9.003 -0.235 1.00 0.00 C ATOM 218 O SER A 13 -3.045 9.889 -0.932 1.00 0.00 O ATOM 219 CB SER A 13 -2.768 9.222 2.291 1.00 0.00 C ATOM 220 OG SER A 13 -1.444 8.720 2.432 1.00 0.00 O ATOM 0 H SER A 13 -2.305 6.793 1.645 1.00 0.00 H new ATOM 0 HA SER A 13 -4.384 8.815 0.907 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.767 10.307 2.186 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.372 8.987 3.167 1.00 0.00 H new ATOM 0 HG SER A 13 -1.025 9.119 3.223 1.00 0.00 H new ATOM 226 N ARG A 14 -1.469 8.375 -0.475 1.00 0.00 N ATOM 227 CA ARG A 14 -0.621 8.696 -1.665 1.00 0.00 C ATOM 228 C ARG A 14 -0.587 7.496 -2.620 1.00 0.00 C ATOM 229 O ARG A 14 -1.096 6.437 -2.305 1.00 0.00 O ATOM 230 CB ARG A 14 0.800 9.014 -1.195 1.00 0.00 C ATOM 231 CG ARG A 14 0.839 10.365 -0.463 1.00 0.00 C ATOM 232 CD ARG A 14 2.262 10.602 0.075 1.00 0.00 C ATOM 233 NE ARG A 14 2.341 12.004 0.578 1.00 0.00 N ATOM 234 CZ ARG A 14 2.600 12.238 1.836 1.00 0.00 C ATOM 235 NH1 ARG A 14 3.761 11.896 2.323 1.00 0.00 N ATOM 236 NH2 ARG A 14 1.681 12.808 2.566 1.00 0.00 N ATOM 0 H ARG A 14 -1.095 7.635 0.119 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.040 9.556 -2.188 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.154 8.225 -0.532 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.475 9.038 -2.051 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.554 11.169 -1.141 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.121 10.370 0.357 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.488 9.897 0.875 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.998 10.438 -0.712 1.00 0.00 H new ATOM 0 HE ARG A 14 2.192 12.783 -0.063 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.455 11.451 1.722 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.975 12.074 3.304 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.784 13.060 2.151 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.860 13.001 3.551 1.00 0.00 H new ATOM 250 N SER A 15 0.027 7.704 -3.759 1.00 0.00 N ATOM 251 CA SER A 15 0.133 6.615 -4.785 1.00 0.00 C ATOM 252 C SER A 15 1.543 5.999 -4.745 1.00 0.00 C ATOM 253 O SER A 15 1.923 5.241 -5.614 1.00 0.00 O ATOM 254 CB SER A 15 -0.157 7.230 -6.164 1.00 0.00 C ATOM 255 OG SER A 15 0.919 8.124 -6.415 1.00 0.00 O ATOM 0 H SER A 15 0.463 8.587 -4.025 1.00 0.00 H new ATOM 0 HA SER A 15 -0.585 5.821 -4.581 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.215 6.460 -6.933 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.112 7.755 -6.167 1.00 0.00 H new ATOM 0 HG SER A 15 0.793 8.551 -7.288 1.00 0.00 H new ATOM 261 N ASP A 16 2.257 6.363 -3.710 1.00 0.00 N ATOM 262 CA ASP A 16 3.650 5.885 -3.458 1.00 0.00 C ATOM 263 C ASP A 16 3.568 5.038 -2.183 1.00 0.00 C ATOM 264 O ASP A 16 4.297 4.080 -2.022 1.00 0.00 O ATOM 265 CB ASP A 16 4.593 7.113 -3.285 1.00 0.00 C ATOM 266 CG ASP A 16 3.970 8.203 -2.392 1.00 0.00 C ATOM 267 OD1 ASP A 16 3.816 7.946 -1.211 1.00 0.00 O ATOM 268 OD2 ASP A 16 3.680 9.247 -2.953 1.00 0.00 O ATOM 0 H ASP A 16 1.912 7.004 -2.996 1.00 0.00 H new ATOM 0 HA ASP A 16 4.054 5.295 -4.280 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.537 6.785 -2.850 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.822 7.534 -4.264 1.00 0.00 H new ATOM 273 N HIS A 17 2.664 5.440 -1.318 1.00 0.00 N ATOM 274 CA HIS A 17 2.430 4.729 -0.022 1.00 0.00 C ATOM 275 C HIS A 17 1.823 3.359 -0.384 1.00 0.00 C ATOM 276 O HIS A 17 1.984 2.386 0.327 1.00 0.00 O ATOM 277 CB HIS A 17 1.441 5.550 0.846 1.00 0.00 C ATOM 278 CG HIS A 17 2.125 6.739 1.548 1.00 0.00 C ATOM 279 ND1 HIS A 17 1.509 7.610 2.282 1.00 0.00 N ATOM 280 CD2 HIS A 17 3.450 7.148 1.595 1.00 0.00 C ATOM 281 CE1 HIS A 17 2.355 8.474 2.745 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.575 8.225 2.343 1.00 0.00 N ATOM 0 H HIS A 17 2.065 6.253 -1.463 1.00 0.00 H new ATOM 0 HA HIS A 17 3.351 4.607 0.548 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.630 5.920 0.218 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.992 4.898 1.595 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.506 7.615 2.468 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.265 6.652 1.089 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.086 9.301 3.386 1.00 0.00 H new ATOM 290 N LEU A 18 1.144 3.350 -1.505 1.00 0.00 N ATOM 291 CA LEU A 18 0.482 2.122 -2.032 1.00 0.00 C ATOM 292 C LEU A 18 1.556 1.216 -2.652 1.00 0.00 C ATOM 293 O LEU A 18 1.587 0.033 -2.375 1.00 0.00 O ATOM 294 CB LEU A 18 -0.557 2.556 -3.086 1.00 0.00 C ATOM 295 CG LEU A 18 -1.151 1.331 -3.839 1.00 0.00 C ATOM 296 CD1 LEU A 18 -1.990 0.447 -2.911 1.00 0.00 C ATOM 297 CD2 LEU A 18 -2.026 1.840 -5.006 1.00 0.00 C ATOM 0 H LEU A 18 1.019 4.173 -2.094 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.024 1.567 -1.242 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.360 3.110 -2.600 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.090 3.233 -3.802 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.327 0.724 -4.215 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.387 -0.398 -3.474 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.366 0.079 -2.097 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.815 1.030 -2.501 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.448 0.990 -5.542 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.833 2.458 -4.613 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.415 2.431 -5.688 1.00 0.00 H new ATOM 309 N LYS A 19 2.405 1.784 -3.476 1.00 0.00 N ATOM 310 CA LYS A 19 3.489 0.972 -4.123 1.00 0.00 C ATOM 311 C LYS A 19 4.271 0.220 -3.042 1.00 0.00 C ATOM 312 O LYS A 19 4.279 -0.996 -3.012 1.00 0.00 O ATOM 313 CB LYS A 19 4.451 1.906 -4.905 1.00 0.00 C ATOM 314 CG LYS A 19 3.734 2.609 -6.075 1.00 0.00 C ATOM 315 CD LYS A 19 3.264 1.577 -7.128 1.00 0.00 C ATOM 316 CE LYS A 19 2.732 2.292 -8.388 1.00 0.00 C ATOM 317 NZ LYS A 19 1.661 3.272 -8.046 1.00 0.00 N ATOM 0 H LYS A 19 2.396 2.772 -3.729 1.00 0.00 H new ATOM 0 HA LYS A 19 3.042 0.259 -4.816 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.863 2.654 -4.228 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.291 1.326 -5.288 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.877 3.169 -5.699 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.407 3.330 -6.540 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.092 0.921 -7.397 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.483 0.946 -6.704 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.552 2.807 -8.890 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.342 1.554 -9.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.231 3.636 -8.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.932 2.803 -7.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.072 4.061 -7.508 1.00 0.00 H new ATOM 331 N THR A 20 4.898 0.992 -2.188 1.00 0.00 N ATOM 332 CA THR A 20 5.714 0.448 -1.058 1.00 0.00 C ATOM 333 C THR A 20 4.982 -0.712 -0.371 1.00 0.00 C ATOM 334 O THR A 20 5.561 -1.731 -0.050 1.00 0.00 O ATOM 335 CB THR A 20 5.973 1.596 -0.070 1.00 0.00 C ATOM 336 OG1 THR A 20 6.573 2.596 -0.879 1.00 0.00 O ATOM 337 CG2 THR A 20 7.073 1.226 0.943 1.00 0.00 C ATOM 0 H THR A 20 4.876 2.011 -2.230 1.00 0.00 H new ATOM 0 HA THR A 20 6.660 0.055 -1.430 1.00 0.00 H new ATOM 0 HB THR A 20 5.056 1.864 0.456 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.889 3.234 -1.172 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.232 2.059 1.628 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.766 0.346 1.508 1.00 0.00 H new ATOM 0 HG23 THR A 20 8.000 1.011 0.411 1.00 0.00 H new ATOM 345 N HIS A 21 3.706 -0.489 -0.178 1.00 0.00 N ATOM 346 CA HIS A 21 2.840 -1.507 0.476 1.00 0.00 C ATOM 347 C HIS A 21 2.690 -2.822 -0.325 1.00 0.00 C ATOM 348 O HIS A 21 2.986 -3.877 0.198 1.00 0.00 O ATOM 349 CB HIS A 21 1.438 -0.876 0.716 1.00 0.00 C ATOM 350 CG HIS A 21 0.481 -2.024 1.008 1.00 0.00 C ATOM 351 ND1 HIS A 21 0.377 -2.637 2.141 1.00 0.00 N ATOM 352 CD2 HIS A 21 -0.409 -2.663 0.165 1.00 0.00 C ATOM 353 CE1 HIS A 21 -0.496 -3.586 2.034 1.00 0.00 C ATOM 354 NE2 HIS A 21 -0.997 -3.631 0.826 1.00 0.00 N ATOM 0 H HIS A 21 3.225 0.368 -0.451 1.00 0.00 H new ATOM 0 HA HIS A 21 3.325 -1.786 1.412 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.467 -0.176 1.551 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.112 -0.315 -0.160 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.900 -2.409 2.986 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.590 -2.407 -0.868 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.775 -4.253 2.836 1.00 0.00 H new ATOM 362 N THR A 22 2.238 -2.732 -1.553 1.00 0.00 N ATOM 363 CA THR A 22 2.051 -3.959 -2.394 1.00 0.00 C ATOM 364 C THR A 22 3.355 -4.751 -2.567 1.00 0.00 C ATOM 365 O THR A 22 3.341 -5.870 -3.042 1.00 0.00 O ATOM 366 CB THR A 22 1.487 -3.533 -3.771 1.00 0.00 C ATOM 367 OG1 THR A 22 0.329 -2.758 -3.481 1.00 0.00 O ATOM 368 CG2 THR A 22 0.926 -4.718 -4.586 1.00 0.00 C ATOM 0 H THR A 22 1.989 -1.856 -2.012 1.00 0.00 H new ATOM 0 HA THR A 22 1.351 -4.623 -1.887 1.00 0.00 H new ATOM 0 HB THR A 22 2.286 -3.043 -4.327 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.383 -3.345 -3.151 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.546 -4.355 -5.541 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.719 -5.445 -4.764 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.117 -5.192 -4.030 1.00 0.00 H new ATOM 376 N ARG A 23 4.455 -4.155 -2.168 1.00 0.00 N ATOM 377 CA ARG A 23 5.769 -4.856 -2.289 1.00 0.00 C ATOM 378 C ARG A 23 5.989 -5.637 -0.970 1.00 0.00 C ATOM 379 O ARG A 23 7.073 -5.727 -0.428 1.00 0.00 O ATOM 380 CB ARG A 23 6.882 -3.799 -2.505 1.00 0.00 C ATOM 381 CG ARG A 23 6.699 -3.048 -3.849 1.00 0.00 C ATOM 382 CD ARG A 23 6.962 -3.957 -5.072 1.00 0.00 C ATOM 383 NE ARG A 23 8.382 -4.431 -5.014 1.00 0.00 N ATOM 384 CZ ARG A 23 8.688 -5.703 -5.052 1.00 0.00 C ATOM 385 NH1 ARG A 23 7.877 -6.590 -4.548 1.00 0.00 N ATOM 386 NH2 ARG A 23 9.817 -6.055 -5.600 1.00 0.00 N ATOM 0 H ARG A 23 4.497 -3.218 -1.766 1.00 0.00 H new ATOM 0 HA ARG A 23 5.790 -5.545 -3.134 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.870 -3.084 -1.683 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.857 -4.287 -2.489 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.685 -2.652 -3.906 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.377 -2.195 -3.881 1.00 0.00 H new ATOM 0 HD2 ARG A 23 6.279 -4.806 -5.067 1.00 0.00 H new ATOM 0 HD3 ARG A 23 6.783 -3.409 -5.997 1.00 0.00 H new ATOM 0 HE ARG A 23 9.132 -3.743 -4.943 1.00 0.00 H new ATOM 0 HH11 ARG A 23 6.999 -6.294 -4.121 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.120 -7.580 -4.580 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.439 -5.345 -5.987 1.00 0.00 H new ATOM 0 HH22 ARG A 23 10.078 -7.040 -5.642 1.00 0.00 H new ATOM 400 N THR A 24 4.879 -6.169 -0.529 1.00 0.00 N ATOM 401 CA THR A 24 4.725 -6.991 0.708 1.00 0.00 C ATOM 402 C THR A 24 3.938 -8.249 0.274 1.00 0.00 C ATOM 403 O THR A 24 3.863 -9.226 0.993 1.00 0.00 O ATOM 404 CB THR A 24 3.938 -6.175 1.752 1.00 0.00 C ATOM 405 OG1 THR A 24 4.707 -4.993 1.943 1.00 0.00 O ATOM 406 CG2 THR A 24 3.955 -6.838 3.135 1.00 0.00 C ATOM 0 H THR A 24 3.996 -6.052 -1.027 1.00 0.00 H new ATOM 0 HA THR A 24 5.679 -7.268 1.157 1.00 0.00 H new ATOM 0 HB THR A 24 2.912 -6.048 1.406 1.00 0.00 H new ATOM 0 HG1 THR A 24 4.336 -4.270 1.396 1.00 0.00 H new ATOM 0 HG21 THR A 24 3.388 -6.228 3.838 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.505 -7.829 3.069 1.00 0.00 H new ATOM 0 HG23 THR A 24 4.984 -6.930 3.482 1.00 0.00 H new ATOM 414 N HIS A 25 3.379 -8.156 -0.912 1.00 0.00 N ATOM 415 CA HIS A 25 2.575 -9.244 -1.544 1.00 0.00 C ATOM 416 C HIS A 25 3.503 -9.830 -2.610 1.00 0.00 C ATOM 417 O HIS A 25 3.623 -11.028 -2.767 1.00 0.00 O ATOM 418 CB HIS A 25 1.331 -8.690 -2.254 1.00 0.00 C ATOM 419 CG HIS A 25 0.363 -7.997 -1.297 1.00 0.00 C ATOM 420 ND1 HIS A 25 -0.072 -8.502 -0.189 1.00 0.00 N ATOM 421 CD2 HIS A 25 -0.254 -6.759 -1.385 1.00 0.00 C ATOM 422 CE1 HIS A 25 -0.889 -7.674 0.377 1.00 0.00 C ATOM 423 NE2 HIS A 25 -1.030 -6.583 -0.334 1.00 0.00 N ATOM 0 H HIS A 25 3.456 -7.322 -1.494 1.00 0.00 H new ATOM 0 HA HIS A 25 2.235 -9.961 -0.797 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.642 -7.984 -3.024 1.00 0.00 H new ATOM 0 HB3 HIS A 25 0.814 -9.505 -2.760 1.00 0.00 H new ATOM 0 HD1 HIS A 25 0.190 -9.415 0.183 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.120 -6.050 -2.188 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.391 -7.859 1.315 1.00 0.00 H new