USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 175 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 8 CYS SG : rot 178:sc= -0.0343 USER MOD Set 1.2: A 11 CYS SG : rot 140:sc= -2.67 USER MOD Set 1.3: A 24 HIS : no HE2:sc= -5.61 X(o=-10,f=-10!) USER MOD Set 1.4: A 28 HIS : no HE2:sc= -1.96 K(o=-10,f=-20!) USER MOD Single : A 5 SER OG : rot -25:sc= 0.187 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -55:sc=0.000892 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0211 USER MOD Single : A 12 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0329) USER MOD Single : A 17 SER OG : rot 180:sc= 0.00734 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.043) USER MOD ----------------------------------------------------------------- ATOM 83 N SER A 5 8.025 -9.211 1.364 1.00 0.00 N ATOM 84 CA SER A 5 7.808 -8.230 2.445 1.00 0.00 C ATOM 85 C SER A 5 7.377 -6.843 1.940 1.00 0.00 C ATOM 86 O SER A 5 8.186 -6.087 1.397 1.00 0.00 O ATOM 87 CB SER A 5 9.079 -8.127 3.302 1.00 0.00 C ATOM 88 OG SER A 5 10.215 -7.870 2.468 1.00 0.00 O ATOM 0 HA SER A 5 6.976 -8.595 3.048 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.969 -7.329 4.036 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.228 -9.053 3.858 1.00 0.00 H new ATOM 0 HG SER A 5 10.037 -8.198 1.562 1.00 0.00 H new ATOM 94 N TYR A 6 6.079 -6.572 2.068 1.00 0.00 N ATOM 95 CA TYR A 6 5.473 -5.286 1.669 1.00 0.00 C ATOM 96 C TYR A 6 5.248 -4.309 2.832 1.00 0.00 C ATOM 97 O TYR A 6 4.978 -4.703 3.966 1.00 0.00 O ATOM 98 CB TYR A 6 4.132 -5.510 0.969 1.00 0.00 C ATOM 99 CG TYR A 6 4.263 -6.181 -0.398 1.00 0.00 C ATOM 100 CD1 TYR A 6 4.502 -5.400 -1.520 1.00 0.00 C ATOM 101 CD2 TYR A 6 3.967 -7.531 -0.539 1.00 0.00 C ATOM 102 CE1 TYR A 6 4.446 -5.966 -2.786 1.00 0.00 C ATOM 103 CE2 TYR A 6 3.913 -8.100 -1.802 1.00 0.00 C ATOM 104 CZ TYR A 6 4.166 -7.319 -2.923 1.00 0.00 C ATOM 105 OH TYR A 6 4.216 -7.913 -4.139 1.00 0.00 O ATOM 0 H TYR A 6 5.408 -7.237 2.453 1.00 0.00 H new ATOM 0 HA TYR A 6 6.200 -4.834 0.994 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.496 -6.124 1.607 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.630 -4.550 0.847 1.00 0.00 H new ATOM 0 HD1 TYR A 6 4.732 -4.351 -1.408 1.00 0.00 H new ATOM 0 HD2 TYR A 6 3.779 -8.137 0.335 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.619 -5.357 -3.661 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.675 -9.147 -1.914 1.00 0.00 H new ATOM 0 HH TYR A 6 3.993 -8.863 -4.048 1.00 0.00 H new ATOM 115 N THR A 7 5.275 -3.030 2.464 1.00 0.00 N ATOM 116 CA THR A 7 5.119 -1.875 3.371 1.00 0.00 C ATOM 117 C THR A 7 4.205 -0.800 2.756 1.00 0.00 C ATOM 118 O THR A 7 4.162 -0.653 1.535 1.00 0.00 O ATOM 119 CB THR A 7 6.531 -1.375 3.757 1.00 0.00 C ATOM 120 OG1 THR A 7 7.056 -2.326 4.685 1.00 0.00 O ATOM 121 CG2 THR A 7 6.636 0.027 4.372 1.00 0.00 C ATOM 0 H THR A 7 5.411 -2.750 1.493 1.00 0.00 H new ATOM 0 HA THR A 7 4.608 -2.163 4.290 1.00 0.00 H new ATOM 0 HB THR A 7 7.087 -1.287 2.824 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.435 -2.428 5.436 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.680 0.250 4.594 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.250 0.763 3.667 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.053 0.065 5.292 1.00 0.00 H new ATOM 129 N CYS A 8 3.532 -0.036 3.619 1.00 0.00 N ATOM 130 CA CYS A 8 2.692 1.064 3.179 1.00 0.00 C ATOM 131 C CYS A 8 3.531 2.342 3.178 1.00 0.00 C ATOM 132 O CYS A 8 4.189 2.657 4.169 1.00 0.00 O ATOM 133 CB CYS A 8 1.442 1.204 4.051 1.00 0.00 C ATOM 134 SG CYS A 8 0.441 2.630 3.489 1.00 0.00 S ATOM 0 H CYS A 8 3.557 -0.165 4.630 1.00 0.00 H new ATOM 0 HA CYS A 8 2.332 0.867 2.169 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.849 0.291 4.000 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.730 1.340 5.094 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.644 2.706 4.201 1.00 0.00 H new ATOM 139 N SER A 9 3.498 3.043 2.052 1.00 0.00 N ATOM 140 CA SER A 9 4.152 4.362 1.891 1.00 0.00 C ATOM 141 C SER A 9 3.353 5.556 2.453 1.00 0.00 C ATOM 142 O SER A 9 3.644 6.712 2.153 1.00 0.00 O ATOM 143 CB SER A 9 4.489 4.578 0.411 1.00 0.00 C ATOM 144 OG SER A 9 3.338 4.320 -0.403 1.00 0.00 O ATOM 0 H SER A 9 3.017 2.722 1.212 1.00 0.00 H new ATOM 0 HA SER A 9 5.059 4.332 2.495 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.832 5.601 0.254 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.306 3.919 0.117 1.00 0.00 H new ATOM 0 HG SER A 9 3.565 4.463 -1.346 1.00 0.00 H new ATOM 150 N PHE A 10 2.386 5.246 3.317 1.00 0.00 N ATOM 151 CA PHE A 10 1.547 6.249 4.008 1.00 0.00 C ATOM 152 C PHE A 10 1.676 6.253 5.542 1.00 0.00 C ATOM 153 O PHE A 10 1.714 7.318 6.152 1.00 0.00 O ATOM 154 CB PHE A 10 0.076 6.024 3.641 1.00 0.00 C ATOM 155 CG PHE A 10 -0.567 7.267 3.030 1.00 0.00 C ATOM 156 CD1 PHE A 10 -0.826 8.378 3.823 1.00 0.00 C ATOM 157 CD2 PHE A 10 -0.912 7.273 1.684 1.00 0.00 C ATOM 158 CE1 PHE A 10 -1.438 9.494 3.268 1.00 0.00 C ATOM 159 CE2 PHE A 10 -1.536 8.387 1.133 1.00 0.00 C ATOM 160 CZ PHE A 10 -1.800 9.497 1.926 1.00 0.00 C ATOM 0 H PHE A 10 2.154 4.284 3.565 1.00 0.00 H new ATOM 0 HA PHE A 10 1.911 7.218 3.666 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.003 5.196 2.936 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.478 5.733 4.533 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.552 8.374 4.868 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.696 6.414 1.067 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.633 10.362 3.881 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.815 8.389 0.090 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.286 10.362 1.500 1.00 0.00 H new ATOM 170 N CYS A 11 1.701 5.061 6.147 1.00 0.00 N ATOM 171 CA CYS A 11 1.744 4.899 7.590 1.00 0.00 C ATOM 172 C CYS A 11 2.934 4.001 7.938 1.00 0.00 C ATOM 173 O CYS A 11 3.153 3.681 9.104 1.00 0.00 O ATOM 174 CB CYS A 11 0.428 4.340 8.137 1.00 0.00 C ATOM 175 SG CYS A 11 0.251 2.581 7.663 1.00 0.00 S ATOM 0 H CYS A 11 1.692 4.178 5.637 1.00 0.00 H new ATOM 0 HA CYS A 11 1.874 5.872 8.063 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.405 4.437 9.222 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.411 4.916 7.748 1.00 0.00 H new ATOM 0 HG CYS A 11 -0.248 1.911 8.659 1.00 0.00 H new ATOM 180 N LYS A 12 3.818 3.690 6.980 1.00 0.00 N ATOM 181 CA LYS A 12 4.981 2.773 7.132 1.00 0.00 C ATOM 182 C LYS A 12 4.739 1.370 7.736 1.00 0.00 C ATOM 183 O LYS A 12 5.655 0.707 8.224 1.00 0.00 O ATOM 184 CB LYS A 12 6.139 3.504 7.830 1.00 0.00 C ATOM 185 CG LYS A 12 7.382 3.683 6.944 1.00 0.00 C ATOM 186 CD LYS A 12 7.204 4.698 5.806 1.00 0.00 C ATOM 187 CE LYS A 12 7.038 4.049 4.426 1.00 0.00 C ATOM 188 NZ LYS A 12 8.271 3.408 3.945 1.00 0.00 N ATOM 0 H LYS A 12 3.750 4.079 6.039 1.00 0.00 H new ATOM 0 HA LYS A 12 5.236 2.518 6.104 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.793 4.484 8.157 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.419 2.950 8.726 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.217 3.998 7.569 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.651 2.717 6.516 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.331 5.316 6.015 1.00 0.00 H new ATOM 0 HD3 LYS A 12 8.068 5.363 5.784 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.242 3.306 4.473 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.724 4.807 3.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.143 3.106 2.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.059 4.085 4.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.484 2.579 4.536 1.00 0.00 H new ATOM 202 N ARG A 13 3.526 0.857 7.533 1.00 0.00 N ATOM 203 CA ARG A 13 3.096 -0.496 7.952 1.00 0.00 C ATOM 204 C ARG A 13 3.858 -1.632 7.251 1.00 0.00 C ATOM 205 O ARG A 13 4.377 -1.448 6.152 1.00 0.00 O ATOM 206 CB ARG A 13 1.611 -0.624 7.623 1.00 0.00 C ATOM 207 CG ARG A 13 0.712 -0.786 8.849 1.00 0.00 C ATOM 208 CD ARG A 13 0.785 -2.188 9.451 1.00 0.00 C ATOM 209 NE ARG A 13 -0.363 -2.337 10.359 1.00 0.00 N ATOM 210 CZ ARG A 13 -0.659 -3.397 11.111 1.00 0.00 C ATOM 211 NH1 ARG A 13 0.179 -4.413 11.276 1.00 0.00 N ATOM 212 NH2 ARG A 13 -1.776 -3.396 11.821 1.00 0.00 N ATOM 0 H ARG A 13 2.787 1.378 7.060 1.00 0.00 H new ATOM 0 HA ARG A 13 3.304 -0.598 9.017 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.295 0.260 7.068 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.468 -1.481 6.965 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.999 -0.055 9.605 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.319 -0.568 8.570 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.755 -2.944 8.667 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.722 -2.326 9.991 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.001 -1.544 10.420 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.090 -4.402 10.818 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.088 -5.205 11.861 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.400 -2.590 11.789 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.013 -4.202 12.400 1.00 0.00 H new ATOM 226 N GLU A 14 3.860 -2.814 7.869 1.00 0.00 N ATOM 227 CA GLU A 14 4.525 -4.010 7.311 1.00 0.00 C ATOM 228 C GLU A 14 3.623 -5.250 7.223 1.00 0.00 C ATOM 229 O GLU A 14 2.923 -5.590 8.174 1.00 0.00 O ATOM 230 CB GLU A 14 5.856 -4.293 8.034 1.00 0.00 C ATOM 231 CG GLU A 14 5.811 -4.437 9.564 1.00 0.00 C ATOM 232 CD GLU A 14 5.261 -5.782 10.052 1.00 0.00 C ATOM 233 OE1 GLU A 14 5.966 -6.794 9.838 1.00 0.00 O ATOM 234 OE2 GLU A 14 4.196 -5.758 10.702 1.00 0.00 O ATOM 0 H GLU A 14 3.405 -2.977 8.767 1.00 0.00 H new ATOM 0 HA GLU A 14 4.753 -3.771 6.272 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.276 -5.210 7.621 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.549 -3.488 7.791 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.818 -4.303 9.960 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.198 -3.635 9.975 1.00 0.00 H new ATOM 241 N PHE A 15 3.695 -5.907 6.065 1.00 0.00 N ATOM 242 CA PHE A 15 2.917 -7.115 5.709 1.00 0.00 C ATOM 243 C PHE A 15 3.411 -7.834 4.446 1.00 0.00 C ATOM 244 O PHE A 15 3.322 -7.341 3.325 1.00 0.00 O ATOM 245 CB PHE A 15 1.407 -6.842 5.550 1.00 0.00 C ATOM 246 CG PHE A 15 1.029 -5.436 5.069 1.00 0.00 C ATOM 247 CD1 PHE A 15 1.650 -4.857 3.965 1.00 0.00 C ATOM 248 CD2 PHE A 15 0.357 -4.623 5.973 1.00 0.00 C ATOM 249 CE1 PHE A 15 1.692 -3.477 3.823 1.00 0.00 C ATOM 250 CE2 PHE A 15 0.372 -3.246 5.816 1.00 0.00 C ATOM 251 CZ PHE A 15 1.066 -2.672 4.759 1.00 0.00 C ATOM 0 H PHE A 15 4.318 -5.609 5.314 1.00 0.00 H new ATOM 0 HA PHE A 15 3.081 -7.770 6.565 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.998 -7.568 4.847 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.922 -7.019 6.510 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.102 -5.487 3.213 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.178 -5.065 6.800 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.211 -3.033 2.986 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.157 -2.618 6.517 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.117 -1.597 4.667 1.00 0.00 H new ATOM 261 N ARG A 16 3.998 -9.008 4.654 1.00 0.00 N ATOM 262 CA ARG A 16 4.342 -9.932 3.551 1.00 0.00 C ATOM 263 C ARG A 16 3.107 -10.434 2.773 1.00 0.00 C ATOM 264 O ARG A 16 3.154 -10.664 1.564 1.00 0.00 O ATOM 265 CB ARG A 16 5.091 -11.149 4.099 1.00 0.00 C ATOM 266 CG ARG A 16 6.427 -10.794 4.750 1.00 0.00 C ATOM 267 CD ARG A 16 6.458 -11.334 6.183 1.00 0.00 C ATOM 268 NE ARG A 16 7.833 -11.371 6.718 1.00 0.00 N ATOM 269 CZ ARG A 16 8.812 -12.205 6.351 1.00 0.00 C ATOM 270 NH1 ARG A 16 8.680 -13.073 5.355 1.00 0.00 N ATOM 271 NH2 ARG A 16 9.984 -12.152 6.962 1.00 0.00 N ATOM 0 H ARG A 16 4.252 -9.354 5.579 1.00 0.00 H new ATOM 0 HA ARG A 16 4.966 -9.362 2.862 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.461 -11.655 4.831 1.00 0.00 H new ATOM 0 HB3 ARG A 16 5.267 -11.855 3.287 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.249 -11.218 4.173 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.565 -9.713 4.755 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.835 -10.709 6.822 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.031 -12.337 6.204 1.00 0.00 H new ATOM 0 HE ARG A 16 8.060 -10.690 7.443 1.00 0.00 H new ATOM 0 HH11 ARG A 16 7.804 -13.123 4.835 1.00 0.00 H new ATOM 0 HH12 ARG A 16 9.454 -13.690 5.110 1.00 0.00 H new ATOM 0 HH21 ARG A 16 10.139 -11.477 7.710 1.00 0.00 H new ATOM 0 HH22 ARG A 16 10.733 -12.787 6.685 1.00 0.00 H new ATOM 285 N SER A 17 2.003 -10.592 3.503 1.00 0.00 N ATOM 286 CA SER A 17 0.736 -11.153 3.000 1.00 0.00 C ATOM 287 C SER A 17 -0.157 -10.132 2.279 1.00 0.00 C ATOM 288 O SER A 17 -0.634 -9.147 2.844 1.00 0.00 O ATOM 289 CB SER A 17 -0.027 -11.835 4.144 1.00 0.00 C ATOM 290 OG SER A 17 -0.172 -10.948 5.260 1.00 0.00 O ATOM 0 H SER A 17 1.958 -10.328 4.487 1.00 0.00 H new ATOM 0 HA SER A 17 1.004 -11.890 2.243 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.010 -12.150 3.794 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.504 -12.735 4.455 1.00 0.00 H new ATOM 0 HG SER A 17 -0.662 -11.402 5.977 1.00 0.00 H new ATOM 296 N ALA A 18 -0.459 -10.490 1.033 1.00 0.00 N ATOM 297 CA ALA A 18 -1.360 -9.723 0.143 1.00 0.00 C ATOM 298 C ALA A 18 -2.741 -9.395 0.746 1.00 0.00 C ATOM 299 O ALA A 18 -3.214 -8.272 0.587 1.00 0.00 O ATOM 300 CB ALA A 18 -1.529 -10.473 -1.181 1.00 0.00 C ATOM 0 H ALA A 18 -0.084 -11.332 0.596 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.878 -8.758 -0.012 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.192 -9.909 -1.837 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.557 -10.588 -1.660 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.958 -11.456 -0.990 1.00 0.00 H new ATOM 306 N GLN A 19 -3.294 -10.322 1.535 1.00 0.00 N ATOM 307 CA GLN A 19 -4.566 -10.113 2.268 1.00 0.00 C ATOM 308 C GLN A 19 -4.531 -8.860 3.162 1.00 0.00 C ATOM 309 O GLN A 19 -5.332 -7.946 2.969 1.00 0.00 O ATOM 310 CB GLN A 19 -4.933 -11.330 3.126 1.00 0.00 C ATOM 311 CG GLN A 19 -5.372 -12.542 2.297 1.00 0.00 C ATOM 312 CD GLN A 19 -5.825 -13.695 3.197 1.00 0.00 C ATOM 313 OE1 GLN A 19 -5.078 -14.235 4.000 1.00 0.00 O ATOM 314 NE2 GLN A 19 -7.070 -14.098 3.068 1.00 0.00 N ATOM 0 H GLN A 19 -2.880 -11.241 1.689 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.327 -9.970 1.501 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -4.074 -11.608 3.737 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.736 -11.056 3.810 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.186 -12.255 1.632 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -4.547 -12.872 1.666 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -7.687 -13.642 2.396 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -7.419 -14.867 3.640 1.00 0.00 H new ATOM 323 N ALA A 20 -3.464 -8.754 3.955 1.00 0.00 N ATOM 324 CA ALA A 20 -3.228 -7.595 4.837 1.00 0.00 C ATOM 325 C ALA A 20 -2.945 -6.313 4.037 1.00 0.00 C ATOM 326 O ALA A 20 -3.704 -5.358 4.167 1.00 0.00 O ATOM 327 CB ALA A 20 -2.093 -7.908 5.814 1.00 0.00 C ATOM 0 H ALA A 20 -2.735 -9.466 4.009 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.138 -7.409 5.407 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -1.924 -7.048 6.462 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.363 -8.772 6.421 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.183 -8.127 5.256 1.00 0.00 H new ATOM 333 N LEU A 21 -2.073 -6.414 3.030 1.00 0.00 N ATOM 334 CA LEU A 21 -1.697 -5.288 2.143 1.00 0.00 C ATOM 335 C LEU A 21 -2.923 -4.650 1.454 1.00 0.00 C ATOM 336 O LEU A 21 -3.222 -3.478 1.689 1.00 0.00 O ATOM 337 CB LEU A 21 -0.725 -5.793 1.067 1.00 0.00 C ATOM 338 CG LEU A 21 0.320 -4.803 0.522 1.00 0.00 C ATOM 339 CD1 LEU A 21 0.895 -5.398 -0.761 1.00 0.00 C ATOM 340 CD2 LEU A 21 -0.169 -3.375 0.251 1.00 0.00 C ATOM 0 H LEU A 21 -1.598 -7.286 2.798 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.228 -4.524 2.763 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.192 -6.652 1.474 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.316 -6.154 0.225 1.00 0.00 H new ATOM 0 HG LEU A 21 1.061 -4.682 1.313 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.641 -4.719 -1.174 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.361 -6.358 -0.540 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.094 -5.542 -1.486 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.657 -2.774 -0.129 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.971 -3.399 -0.487 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.541 -2.936 1.177 1.00 0.00 H new ATOM 352 N GLY A 22 -3.676 -5.474 0.705 1.00 0.00 N ATOM 353 CA GLY A 22 -4.846 -5.027 -0.086 1.00 0.00 C ATOM 354 C GLY A 22 -5.892 -4.308 0.777 1.00 0.00 C ATOM 355 O GLY A 22 -6.146 -3.116 0.592 1.00 0.00 O ATOM 0 H GLY A 22 -3.493 -6.474 0.628 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.511 -4.359 -0.880 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.307 -5.889 -0.568 1.00 0.00 H new ATOM 359 N GLY A 23 -6.293 -5.003 1.851 1.00 0.00 N ATOM 360 CA GLY A 23 -7.225 -4.461 2.861 1.00 0.00 C ATOM 361 C GLY A 23 -6.707 -3.191 3.562 1.00 0.00 C ATOM 362 O GLY A 23 -7.488 -2.289 3.867 1.00 0.00 O ATOM 0 H GLY A 23 -5.984 -5.955 2.047 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.178 -4.238 2.381 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.419 -5.227 3.612 1.00 0.00 H new ATOM 366 N HIS A 24 -5.384 -3.069 3.675 1.00 0.00 N ATOM 367 CA HIS A 24 -4.767 -2.010 4.455 1.00 0.00 C ATOM 368 C HIS A 24 -4.900 -0.680 3.709 1.00 0.00 C ATOM 369 O HIS A 24 -5.044 0.372 4.330 1.00 0.00 O ATOM 370 CB HIS A 24 -3.316 -2.358 4.791 1.00 0.00 C ATOM 371 CG HIS A 24 -2.503 -1.187 5.290 1.00 0.00 C ATOM 372 ND1 HIS A 24 -2.782 -0.533 6.478 1.00 0.00 N ATOM 373 CD2 HIS A 24 -1.417 -0.562 4.751 1.00 0.00 C ATOM 374 CE1 HIS A 24 -1.897 0.441 6.636 1.00 0.00 C ATOM 375 NE2 HIS A 24 -1.054 0.423 5.565 1.00 0.00 N ATOM 0 H HIS A 24 -4.718 -3.700 3.229 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.285 -1.906 5.408 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.307 -3.142 5.548 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.836 -2.768 3.902 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -3.539 -0.762 7.122 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.934 -0.823 3.821 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -1.852 1.129 7.468 1.00 0.00 H new ATOM 383 N MET A 25 -4.692 -0.730 2.393 1.00 0.00 N ATOM 384 CA MET A 25 -4.844 0.456 1.531 1.00 0.00 C ATOM 385 C MET A 25 -6.281 1.005 1.511 1.00 0.00 C ATOM 386 O MET A 25 -6.468 2.222 1.473 1.00 0.00 O ATOM 387 CB MET A 25 -4.326 0.157 0.123 1.00 0.00 C ATOM 388 CG MET A 25 -3.572 1.378 -0.409 1.00 0.00 C ATOM 389 SD MET A 25 -2.098 1.792 0.599 1.00 0.00 S ATOM 390 CE MET A 25 -1.907 3.513 0.189 1.00 0.00 C ATOM 0 H MET A 25 -4.417 -1.577 1.895 1.00 0.00 H new ATOM 0 HA MET A 25 -4.235 1.251 1.962 1.00 0.00 H new ATOM 0 HB2 MET A 25 -3.667 -0.711 0.142 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.157 -0.088 -0.538 1.00 0.00 H new ATOM 0 HG2 MET A 25 -3.263 1.190 -1.437 1.00 0.00 H new ATOM 0 HG3 MET A 25 -4.245 2.235 -0.430 1.00 0.00 H new ATOM 0 HE1 MET A 25 -1.048 3.921 0.722 1.00 0.00 H new ATOM 0 HE2 MET A 25 -1.750 3.616 -0.885 1.00 0.00 H new ATOM 0 HE3 MET A 25 -2.806 4.058 0.478 1.00 0.00 H new ATOM 400 N ASN A 26 -7.254 0.111 1.694 1.00 0.00 N ATOM 401 CA ASN A 26 -8.677 0.468 1.877 1.00 0.00 C ATOM 402 C ASN A 26 -8.911 1.359 3.114 1.00 0.00 C ATOM 403 O ASN A 26 -9.632 2.349 3.015 1.00 0.00 O ATOM 404 CB ASN A 26 -9.514 -0.816 1.959 1.00 0.00 C ATOM 405 CG ASN A 26 -11.025 -0.563 1.940 1.00 0.00 C ATOM 406 OD1 ASN A 26 -11.564 0.191 1.146 1.00 0.00 O ATOM 407 ND2 ASN A 26 -11.752 -1.282 2.764 1.00 0.00 N ATOM 0 H ASN A 26 -7.083 -0.894 1.721 1.00 0.00 H new ATOM 0 HA ASN A 26 -8.990 1.057 1.015 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.252 -1.465 1.124 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.255 -1.352 2.872 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.769 -1.211 2.741 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.299 -1.912 3.427 1.00 0.00 H new ATOM 414 N VAL A 27 -8.207 1.085 4.218 1.00 0.00 N ATOM 415 CA VAL A 27 -8.259 1.941 5.428 1.00 0.00 C ATOM 416 C VAL A 27 -7.627 3.344 5.238 1.00 0.00 C ATOM 417 O VAL A 27 -7.688 4.191 6.129 1.00 0.00 O ATOM 418 CB VAL A 27 -7.769 1.172 6.678 1.00 0.00 C ATOM 419 CG1 VAL A 27 -6.260 1.218 6.945 1.00 0.00 C ATOM 420 CG2 VAL A 27 -8.560 1.607 7.914 1.00 0.00 C ATOM 0 H VAL A 27 -7.591 0.277 4.307 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.308 2.175 5.608 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.964 0.123 6.453 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.032 0.646 7.844 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -5.727 0.788 6.097 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.946 2.253 7.084 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.204 1.058 8.786 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.421 2.676 8.077 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.619 1.398 7.761 1.00 0.00 H new ATOM 430 N HIS A 28 -6.922 3.523 4.121 1.00 0.00 N ATOM 431 CA HIS A 28 -6.388 4.809 3.705 1.00 0.00 C ATOM 432 C HIS A 28 -7.344 5.462 2.705 1.00 0.00 C ATOM 433 O HIS A 28 -8.021 6.435 3.033 1.00 0.00 O ATOM 434 CB HIS A 28 -4.969 4.655 3.153 1.00 0.00 C ATOM 435 CG HIS A 28 -3.973 4.125 4.158 1.00 0.00 C ATOM 436 ND1 HIS A 28 -3.503 4.880 5.217 1.00 0.00 N ATOM 437 CD2 HIS A 28 -3.366 2.906 4.253 1.00 0.00 C ATOM 438 CE1 HIS A 28 -2.651 4.141 5.912 1.00 0.00 C ATOM 439 NE2 HIS A 28 -2.567 2.919 5.313 1.00 0.00 N ATOM 0 H HIS A 28 -6.706 2.765 3.474 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.311 5.471 4.568 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.995 3.984 2.294 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.624 5.623 2.791 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.767 5.842 5.427 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.511 2.073 3.581 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -2.117 4.452 6.798 1.00 0.00 H new