USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=9 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 175:sc= 0.124 USER MOD Set 1.2: A 11 CYS SG : rot 150:sc= -2.36 USER MOD Set 1.3: A 24 HIS : no HE2:sc= -6.87! C(o=-11!,f=-11!) USER MOD Set 1.4: A 28 HIS : no HE2:sc= -2.06 K(o=-11,f=-21!) USER MOD Single : A 5 SER OG : rot -32:sc= 0.202 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -56:sc= 0.0117 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0118 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0.0113 USER MOD Single : A 19 GLN : amide:sc= -0.08 X(o=-0.08,f=-0.14) 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) USER MOD ----------------------------------------------------------------- ATOM 83 N SER A 5 8.614 -8.916 1.543 1.00 0.00 N ATOM 84 CA SER A 5 7.800 -8.086 2.452 1.00 0.00 C ATOM 85 C SER A 5 7.246 -6.836 1.756 1.00 0.00 C ATOM 86 O SER A 5 7.899 -6.237 0.903 1.00 0.00 O ATOM 87 CB SER A 5 8.621 -7.673 3.680 1.00 0.00 C ATOM 88 OG SER A 5 9.896 -7.148 3.294 1.00 0.00 O ATOM 0 HA SER A 5 6.952 -8.695 2.766 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.074 -6.924 4.252 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.761 -8.534 4.334 1.00 0.00 H new ATOM 0 HG SER A 5 10.199 -7.593 2.475 1.00 0.00 H new ATOM 94 N TYR A 6 6.006 -6.503 2.104 1.00 0.00 N ATOM 95 CA TYR A 6 5.381 -5.242 1.674 1.00 0.00 C ATOM 96 C TYR A 6 5.153 -4.267 2.834 1.00 0.00 C ATOM 97 O TYR A 6 4.916 -4.657 3.977 1.00 0.00 O ATOM 98 CB TYR A 6 4.050 -5.501 0.963 1.00 0.00 C ATOM 99 CG TYR A 6 4.236 -6.055 -0.446 1.00 0.00 C ATOM 100 CD1 TYR A 6 4.459 -5.152 -1.477 1.00 0.00 C ATOM 101 CD2 TYR A 6 3.902 -7.372 -0.736 1.00 0.00 C ATOM 102 CE1 TYR A 6 4.302 -5.548 -2.796 1.00 0.00 C ATOM 103 CE2 TYR A 6 3.747 -7.772 -2.057 1.00 0.00 C ATOM 104 CZ TYR A 6 3.926 -6.851 -3.084 1.00 0.00 C ATOM 105 OH TYR A 6 3.550 -7.154 -4.351 1.00 0.00 O ATOM 0 H TYR A 6 5.406 -7.088 2.686 1.00 0.00 H new ATOM 0 HA TYR A 6 6.084 -4.780 0.981 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.459 -6.204 1.551 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.483 -4.572 0.912 1.00 0.00 H new ATOM 0 HD1 TYR A 6 4.756 -4.138 -1.251 1.00 0.00 H new ATOM 0 HD2 TYR A 6 3.763 -8.084 0.064 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.472 -4.844 -3.597 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.488 -8.795 -2.286 1.00 0.00 H new ATOM 0 HH TYR A 6 3.315 -8.104 -4.404 1.00 0.00 H new ATOM 115 N THR A 7 5.262 -2.994 2.473 1.00 0.00 N ATOM 116 CA THR A 7 5.122 -1.845 3.388 1.00 0.00 C ATOM 117 C THR A 7 4.222 -0.765 2.773 1.00 0.00 C ATOM 118 O THR A 7 4.235 -0.565 1.559 1.00 0.00 O ATOM 119 CB THR A 7 6.535 -1.355 3.770 1.00 0.00 C ATOM 120 OG1 THR A 7 7.073 -2.332 4.663 1.00 0.00 O ATOM 121 CG2 THR A 7 6.631 0.030 4.425 1.00 0.00 C ATOM 0 H THR A 7 5.455 -2.714 1.511 1.00 0.00 H new ATOM 0 HA THR A 7 4.617 -2.134 4.310 1.00 0.00 H new ATOM 0 HB THR A 7 7.087 -1.240 2.837 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.471 -2.443 5.428 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.674 0.257 4.644 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.231 0.782 3.745 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.056 0.035 5.351 1.00 0.00 H new ATOM 129 N CYS A 8 3.474 -0.070 3.633 1.00 0.00 N ATOM 130 CA CYS A 8 2.649 1.039 3.187 1.00 0.00 C ATOM 131 C CYS A 8 3.513 2.301 3.162 1.00 0.00 C ATOM 132 O CYS A 8 4.242 2.577 4.114 1.00 0.00 O ATOM 133 CB CYS A 8 1.410 1.212 4.069 1.00 0.00 C ATOM 134 SG CYS A 8 0.485 2.708 3.563 1.00 0.00 S ATOM 0 H CYS A 8 3.427 -0.259 4.634 1.00 0.00 H new ATOM 0 HA CYS A 8 2.275 0.837 2.183 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.770 0.334 3.987 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.706 1.294 5.115 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.624 2.781 4.237 1.00 0.00 H new ATOM 139 N SER A 9 3.467 3.011 2.041 1.00 0.00 N ATOM 140 CA SER A 9 4.175 4.302 1.870 1.00 0.00 C ATOM 141 C SER A 9 3.465 5.525 2.485 1.00 0.00 C ATOM 142 O SER A 9 3.877 6.664 2.275 1.00 0.00 O ATOM 143 CB SER A 9 4.451 4.535 0.380 1.00 0.00 C ATOM 144 OG SER A 9 3.240 4.395 -0.372 1.00 0.00 O ATOM 0 H SER A 9 2.941 2.719 1.217 1.00 0.00 H new ATOM 0 HA SER A 9 5.105 4.211 2.431 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.868 5.531 0.231 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.194 3.822 0.024 1.00 0.00 H new ATOM 0 HG SER A 9 3.426 4.547 -1.322 1.00 0.00 H new ATOM 150 N PHE A 10 2.480 5.248 3.341 1.00 0.00 N ATOM 151 CA PHE A 10 1.696 6.274 4.061 1.00 0.00 C ATOM 152 C PHE A 10 1.873 6.227 5.590 1.00 0.00 C ATOM 153 O PHE A 10 2.112 7.258 6.211 1.00 0.00 O ATOM 154 CB PHE A 10 0.211 6.108 3.731 1.00 0.00 C ATOM 155 CG PHE A 10 -0.405 7.378 3.149 1.00 0.00 C ATOM 156 CD1 PHE A 10 -0.714 8.448 3.984 1.00 0.00 C ATOM 157 CD2 PHE A 10 -0.794 7.398 1.817 1.00 0.00 C ATOM 158 CE1 PHE A 10 -1.422 9.532 3.485 1.00 0.00 C ATOM 159 CE2 PHE A 10 -1.504 8.484 1.318 1.00 0.00 C ATOM 160 CZ PHE A 10 -1.818 9.551 2.152 1.00 0.00 C ATOM 0 H PHE A 10 2.194 4.294 3.562 1.00 0.00 H new ATOM 0 HA PHE A 10 2.073 7.240 3.724 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.089 5.291 3.020 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.329 5.827 4.635 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.403 8.434 5.018 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.545 6.571 1.169 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.666 10.362 4.132 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.812 8.499 0.283 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.370 10.395 1.765 1.00 0.00 H new ATOM 170 N CYS A 11 1.706 5.036 6.174 1.00 0.00 N ATOM 171 CA CYS A 11 1.765 4.854 7.615 1.00 0.00 C ATOM 172 C CYS A 11 2.961 3.958 7.938 1.00 0.00 C ATOM 173 O CYS A 11 3.202 3.634 9.099 1.00 0.00 O ATOM 174 CB CYS A 11 0.457 4.283 8.166 1.00 0.00 C ATOM 175 SG CYS A 11 0.310 2.515 7.717 1.00 0.00 S ATOM 0 H CYS A 11 1.527 4.176 5.655 1.00 0.00 H new ATOM 0 HA CYS A 11 1.896 5.821 8.102 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.429 4.395 9.250 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.390 4.840 7.766 1.00 0.00 H new ATOM 0 HG CYS A 11 -0.372 1.890 8.631 1.00 0.00 H new ATOM 180 N LYS A 12 3.802 3.611 6.956 1.00 0.00 N ATOM 181 CA LYS A 12 4.972 2.702 7.094 1.00 0.00 C ATOM 182 C LYS A 12 4.718 1.317 7.729 1.00 0.00 C ATOM 183 O LYS A 12 5.596 0.694 8.330 1.00 0.00 O ATOM 184 CB LYS A 12 6.132 3.450 7.771 1.00 0.00 C ATOM 185 CG LYS A 12 7.447 3.271 7.001 1.00 0.00 C ATOM 186 CD LYS A 12 7.461 3.981 5.641 1.00 0.00 C ATOM 187 CE LYS A 12 7.551 5.504 5.779 1.00 0.00 C ATOM 188 NZ LYS A 12 7.496 6.165 4.468 1.00 0.00 N ATOM 0 H LYS A 12 3.692 3.962 6.005 1.00 0.00 H new ATOM 0 HA LYS A 12 5.236 2.431 6.072 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.891 4.511 7.839 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.255 3.085 8.791 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.269 3.650 7.608 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.628 2.207 6.848 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.307 3.621 5.055 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.557 3.722 5.089 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.733 5.863 6.404 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.479 5.771 6.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.559 7.195 4.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.291 5.839 3.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.599 5.929 3.998 1.00 0.00 H new ATOM 202 N ARG A 13 3.527 0.782 7.462 1.00 0.00 N ATOM 203 CA ARG A 13 3.087 -0.559 7.902 1.00 0.00 C ATOM 204 C ARG A 13 3.867 -1.713 7.257 1.00 0.00 C ATOM 205 O ARG A 13 4.429 -1.565 6.175 1.00 0.00 O ATOM 206 CB ARG A 13 1.607 -0.694 7.555 1.00 0.00 C ATOM 207 CG ARG A 13 0.701 -0.822 8.778 1.00 0.00 C ATOM 208 CD ARG A 13 0.719 -2.225 9.375 1.00 0.00 C ATOM 209 NE ARG A 13 -0.441 -2.332 10.273 1.00 0.00 N ATOM 210 CZ ARG A 13 -0.842 -3.419 10.934 1.00 0.00 C ATOM 211 NH1 ARG A 13 -0.139 -4.544 10.952 1.00 0.00 N ATOM 212 NH2 ARG A 13 -1.953 -3.366 11.654 1.00 0.00 N ATOM 0 H ARG A 13 2.817 1.275 6.920 1.00 0.00 H new ATOM 0 HA ARG A 13 3.273 -0.635 8.973 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.298 0.175 6.974 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.470 -1.568 6.919 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.016 -0.104 9.536 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.320 -0.563 8.498 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.667 -2.978 8.589 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.646 -2.398 9.922 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.997 -1.487 10.404 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.745 -4.601 10.447 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.483 -5.352 11.471 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.491 -2.501 11.698 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.270 -4.191 12.164 1.00 0.00 H new ATOM 226 N GLU A 14 3.802 -2.883 7.893 1.00 0.00 N ATOM 227 CA GLU A 14 4.502 -4.101 7.434 1.00 0.00 C ATOM 228 C GLU A 14 3.563 -5.304 7.252 1.00 0.00 C ATOM 229 O GLU A 14 2.749 -5.604 8.126 1.00 0.00 O ATOM 230 CB GLU A 14 5.668 -4.444 8.380 1.00 0.00 C ATOM 231 CG GLU A 14 5.254 -4.620 9.848 1.00 0.00 C ATOM 232 CD GLU A 14 5.700 -5.980 10.388 1.00 0.00 C ATOM 233 OE1 GLU A 14 4.967 -6.961 10.137 1.00 0.00 O ATOM 234 OE2 GLU A 14 6.784 -6.020 11.009 1.00 0.00 O ATOM 0 H GLU A 14 3.261 -3.022 8.747 1.00 0.00 H new ATOM 0 HA GLU A 14 4.904 -3.879 6.445 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.143 -5.362 8.035 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.417 -3.655 8.317 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.693 -3.825 10.450 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.172 -4.527 9.937 1.00 0.00 H new ATOM 241 N PHE A 15 3.701 -5.945 6.090 1.00 0.00 N ATOM 242 CA PHE A 15 2.939 -7.147 5.681 1.00 0.00 C ATOM 243 C PHE A 15 3.469 -7.839 4.418 1.00 0.00 C ATOM 244 O PHE A 15 3.407 -7.319 3.310 1.00 0.00 O ATOM 245 CB PHE A 15 1.435 -6.878 5.479 1.00 0.00 C ATOM 246 CG PHE A 15 1.057 -5.466 5.010 1.00 0.00 C ATOM 247 CD1 PHE A 15 1.710 -4.858 3.941 1.00 0.00 C ATOM 248 CD2 PHE A 15 0.338 -4.677 5.900 1.00 0.00 C ATOM 249 CE1 PHE A 15 1.735 -3.477 3.819 1.00 0.00 C ATOM 250 CE2 PHE A 15 0.336 -3.299 5.764 1.00 0.00 C ATOM 251 CZ PHE A 15 1.059 -2.698 4.744 1.00 0.00 C ATOM 0 H PHE A 15 4.365 -5.639 5.379 1.00 0.00 H new ATOM 0 HA PHE A 15 3.084 -7.817 6.529 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.053 -7.594 4.752 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.922 -7.075 6.420 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.202 -5.469 3.199 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.221 -5.140 6.700 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.277 -3.012 3.009 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.230 -2.691 6.454 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.095 -1.621 4.671 1.00 0.00 H new ATOM 261 N ARG A 16 4.056 -9.014 4.602 1.00 0.00 N ATOM 262 CA ARG A 16 4.380 -9.921 3.476 1.00 0.00 C ATOM 263 C ARG A 16 3.126 -10.377 2.698 1.00 0.00 C ATOM 264 O ARG A 16 3.134 -10.477 1.472 1.00 0.00 O ATOM 265 CB ARG A 16 5.097 -11.159 4.023 1.00 0.00 C ATOM 266 CG ARG A 16 6.483 -10.835 4.582 1.00 0.00 C ATOM 267 CD ARG A 16 6.788 -11.771 5.749 1.00 0.00 C ATOM 268 NE ARG A 16 8.184 -11.611 6.187 1.00 0.00 N ATOM 269 CZ ARG A 16 8.717 -12.120 7.299 1.00 0.00 C ATOM 270 NH1 ARG A 16 7.971 -12.590 8.292 1.00 0.00 N ATOM 271 NH2 ARG A 16 10.019 -12.008 7.516 1.00 0.00 N ATOM 0 H ARG A 16 4.324 -9.375 5.518 1.00 0.00 H new ATOM 0 HA ARG A 16 5.014 -9.367 2.784 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.489 -11.610 4.807 1.00 0.00 H new ATOM 0 HB3 ARG A 16 5.193 -11.899 3.229 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.237 -10.948 3.803 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.521 -9.797 4.914 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.114 -11.559 6.579 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.611 -12.804 5.450 1.00 0.00 H new ATOM 0 HE ARG A 16 8.799 -11.062 5.587 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.954 -12.569 8.220 1.00 0.00 H new ATOM 0 HH12 ARG A 16 8.415 -12.972 9.127 1.00 0.00 H new ATOM 0 HH21 ARG A 16 10.611 -11.534 6.834 1.00 0.00 H new ATOM 0 HH22 ARG A 16 10.430 -12.396 8.365 1.00 0.00 H new ATOM 285 N SER A 17 2.025 -10.525 3.432 1.00 0.00 N ATOM 286 CA SER A 17 0.753 -11.085 2.939 1.00 0.00 C ATOM 287 C SER A 17 -0.169 -10.079 2.232 1.00 0.00 C ATOM 288 O SER A 17 -0.621 -9.077 2.793 1.00 0.00 O ATOM 289 CB SER A 17 0.009 -11.767 4.094 1.00 0.00 C ATOM 290 OG SER A 17 -0.125 -10.875 5.208 1.00 0.00 O ATOM 0 H SER A 17 1.984 -10.253 4.414 1.00 0.00 H new ATOM 0 HA SER A 17 1.026 -11.808 2.170 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.977 -12.088 3.758 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.548 -12.663 4.402 1.00 0.00 H new ATOM 0 HG SER A 17 -0.604 -11.328 5.934 1.00 0.00 H new ATOM 296 N ALA A 18 -0.572 -10.501 1.037 1.00 0.00 N ATOM 297 CA ALA A 18 -1.563 -9.808 0.184 1.00 0.00 C ATOM 298 C ALA A 18 -2.879 -9.452 0.898 1.00 0.00 C ATOM 299 O ALA A 18 -3.361 -8.326 0.778 1.00 0.00 O ATOM 300 CB ALA A 18 -1.871 -10.707 -1.012 1.00 0.00 C ATOM 0 H ALA A 18 -0.215 -11.357 0.613 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.118 -8.858 -0.112 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.601 -10.217 -1.657 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.955 -10.891 -1.574 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.277 -11.655 -0.659 1.00 0.00 H new ATOM 306 N GLN A 19 -3.385 -10.401 1.691 1.00 0.00 N ATOM 307 CA GLN A 19 -4.570 -10.222 2.562 1.00 0.00 C ATOM 308 C GLN A 19 -4.514 -8.975 3.455 1.00 0.00 C ATOM 309 O GLN A 19 -5.451 -8.180 3.451 1.00 0.00 O ATOM 310 CB GLN A 19 -4.757 -11.481 3.419 1.00 0.00 C ATOM 311 CG GLN A 19 -5.671 -12.533 2.777 1.00 0.00 C ATOM 312 CD GLN A 19 -5.340 -12.827 1.311 1.00 0.00 C ATOM 313 OE1 GLN A 19 -4.264 -13.284 0.952 1.00 0.00 O ATOM 314 NE2 GLN A 19 -6.186 -12.338 0.428 1.00 0.00 N ATOM 0 H GLN A 19 -2.981 -11.336 1.753 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.424 -10.068 1.902 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.781 -11.928 3.610 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.171 -11.194 4.386 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -5.601 -13.459 3.348 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -6.704 -12.193 2.845 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -7.082 -11.959 0.735 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -5.946 -12.339 -0.563 1.00 0.00 H new ATOM 323 N ALA A 20 -3.343 -8.741 4.044 1.00 0.00 N ATOM 324 CA ALA A 20 -3.106 -7.551 4.880 1.00 0.00 C ATOM 325 C ALA A 20 -2.825 -6.291 4.042 1.00 0.00 C ATOM 326 O ALA A 20 -3.505 -5.289 4.241 1.00 0.00 O ATOM 327 CB ALA A 20 -1.986 -7.838 5.880 1.00 0.00 C ATOM 0 H ALA A 20 -2.536 -9.359 3.961 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.020 -7.337 5.434 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -1.814 -6.956 6.496 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.272 -8.675 6.517 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.072 -8.088 5.341 1.00 0.00 H new ATOM 333 N LEU A 21 -2.053 -6.435 2.962 1.00 0.00 N ATOM 334 CA LEU A 21 -1.692 -5.323 2.052 1.00 0.00 C ATOM 335 C LEU A 21 -2.923 -4.653 1.404 1.00 0.00 C ATOM 336 O LEU A 21 -3.209 -3.487 1.678 1.00 0.00 O ATOM 337 CB LEU A 21 -0.761 -5.846 0.946 1.00 0.00 C ATOM 338 CG LEU A 21 0.322 -4.891 0.410 1.00 0.00 C ATOM 339 CD1 LEU A 21 0.764 -5.410 -0.959 1.00 0.00 C ATOM 340 CD2 LEU A 21 -0.055 -3.408 0.313 1.00 0.00 C ATOM 0 H LEU A 21 -1.653 -7.331 2.684 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.191 -4.567 2.656 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.263 -6.740 1.322 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.381 -6.156 0.105 1.00 0.00 H new ATOM 0 HG LEU A 21 1.122 -4.900 1.150 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.533 -4.753 -1.366 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.166 -6.418 -0.854 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.091 -5.430 -1.634 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.791 -2.842 -0.077 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.908 -3.292 -0.355 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.316 -3.033 1.303 1.00 0.00 H new ATOM 352 N GLY A 22 -3.688 -5.438 0.625 1.00 0.00 N ATOM 353 CA GLY A 22 -4.846 -4.943 -0.157 1.00 0.00 C ATOM 354 C GLY A 22 -5.896 -4.237 0.715 1.00 0.00 C ATOM 355 O GLY A 22 -6.191 -3.056 0.518 1.00 0.00 O ATOM 0 H GLY A 22 -3.524 -6.439 0.516 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.493 -4.252 -0.923 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.314 -5.781 -0.674 1.00 0.00 H new ATOM 359 N GLY A 23 -6.292 -4.943 1.784 1.00 0.00 N ATOM 360 CA GLY A 23 -7.217 -4.411 2.806 1.00 0.00 C ATOM 361 C GLY A 23 -6.688 -3.158 3.525 1.00 0.00 C ATOM 362 O GLY A 23 -7.461 -2.261 3.859 1.00 0.00 O ATOM 0 H GLY A 23 -5.983 -5.898 1.968 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.170 -4.173 2.333 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.414 -5.188 3.545 1.00 0.00 H new ATOM 366 N HIS A 24 -5.363 -3.036 3.626 1.00 0.00 N ATOM 367 CA HIS A 24 -4.747 -1.982 4.412 1.00 0.00 C ATOM 368 C HIS A 24 -4.874 -0.649 3.675 1.00 0.00 C ATOM 369 O HIS A 24 -5.017 0.401 4.300 1.00 0.00 O ATOM 370 CB HIS A 24 -3.296 -2.336 4.752 1.00 0.00 C ATOM 371 CG HIS A 24 -2.485 -1.171 5.264 1.00 0.00 C ATOM 372 ND1 HIS A 24 -2.782 -0.509 6.442 1.00 0.00 N ATOM 373 CD2 HIS A 24 -1.381 -0.557 4.745 1.00 0.00 C ATOM 374 CE1 HIS A 24 -1.893 0.458 6.614 1.00 0.00 C ATOM 375 NE2 HIS A 24 -1.026 0.427 5.560 1.00 0.00 N ATOM 0 H HIS A 24 -4.699 -3.661 3.168 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.269 -1.881 5.363 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.292 -3.126 5.503 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.813 -2.739 3.862 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -3.554 -0.728 7.071 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.882 -0.827 3.826 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -1.860 1.150 7.443 1.00 0.00 H new ATOM 383 N MET A 25 -4.675 -0.703 2.358 1.00 0.00 N ATOM 384 CA MET A 25 -4.884 0.454 1.467 1.00 0.00 C ATOM 385 C MET A 25 -6.326 0.986 1.508 1.00 0.00 C ATOM 386 O MET A 25 -6.525 2.199 1.528 1.00 0.00 O ATOM 387 CB MET A 25 -4.485 0.100 0.033 1.00 0.00 C ATOM 388 CG MET A 25 -3.457 1.108 -0.488 1.00 0.00 C ATOM 389 SD MET A 25 -4.075 2.832 -0.548 1.00 0.00 S ATOM 390 CE MET A 25 -2.612 3.695 -0.017 1.00 0.00 C ATOM 0 H MET A 25 -4.365 -1.545 1.873 1.00 0.00 H new ATOM 0 HA MET A 25 -4.243 1.256 1.834 1.00 0.00 H new ATOM 0 HB2 MET A 25 -4.068 -0.907 0.001 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.366 0.101 -0.609 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.572 1.071 0.147 1.00 0.00 H new ATOM 0 HG3 MET A 25 -3.144 0.809 -1.488 1.00 0.00 H new ATOM 0 HE1 MET A 25 -2.810 4.767 0.005 1.00 0.00 H new ATOM 0 HE2 MET A 25 -2.332 3.357 0.981 1.00 0.00 H new ATOM 0 HE3 MET A 25 -1.797 3.490 -0.711 1.00 0.00 H new ATOM 400 N ASN A 26 -7.286 0.081 1.698 1.00 0.00 N ATOM 401 CA ASN A 26 -8.717 0.417 1.864 1.00 0.00 C ATOM 402 C ASN A 26 -8.975 1.349 3.067 1.00 0.00 C ATOM 403 O ASN A 26 -9.679 2.346 2.919 1.00 0.00 O ATOM 404 CB ASN A 26 -9.522 -0.883 1.972 1.00 0.00 C ATOM 405 CG ASN A 26 -11.036 -0.661 2.053 1.00 0.00 C ATOM 406 OD1 ASN A 26 -11.624 -0.535 3.116 1.00 0.00 O ATOM 407 ND2 ASN A 26 -11.698 -0.666 0.918 1.00 0.00 N ATOM 0 H ASN A 26 -7.099 -0.921 1.743 1.00 0.00 H new ATOM 0 HA ASN A 26 -9.044 0.977 0.988 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.301 -1.511 1.109 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.195 -1.431 2.856 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.713 -0.564 0.919 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.197 -0.772 0.036 1.00 0.00 H new ATOM 414 N VAL A 27 -8.305 1.093 4.196 1.00 0.00 N ATOM 415 CA VAL A 27 -8.397 1.984 5.374 1.00 0.00 C ATOM 416 C VAL A 27 -7.848 3.406 5.110 1.00 0.00 C ATOM 417 O VAL A 27 -8.298 4.360 5.748 1.00 0.00 O ATOM 418 CB VAL A 27 -7.846 1.320 6.657 1.00 0.00 C ATOM 419 CG1 VAL A 27 -6.324 1.383 6.836 1.00 0.00 C ATOM 420 CG2 VAL A 27 -8.564 1.867 7.894 1.00 0.00 C ATOM 0 H VAL A 27 -7.696 0.285 4.326 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.460 2.138 5.562 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.060 0.258 6.536 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.046 0.888 7.767 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -5.838 0.881 5.999 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.004 2.425 6.869 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.164 1.389 8.788 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.409 2.944 7.958 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.631 1.658 7.817 1.00 0.00 H new ATOM 430 N HIS A 28 -6.924 3.542 4.153 1.00 0.00 N ATOM 431 CA HIS A 28 -6.386 4.831 3.755 1.00 0.00 C ATOM 432 C HIS A 28 -7.340 5.502 2.766 1.00 0.00 C ATOM 433 O HIS A 28 -6.956 5.805 1.635 1.00 0.00 O ATOM 434 CB HIS A 28 -4.967 4.680 3.202 1.00 0.00 C ATOM 435 CG HIS A 28 -3.974 4.137 4.200 1.00 0.00 C ATOM 436 ND1 HIS A 28 -3.504 4.879 5.271 1.00 0.00 N ATOM 437 CD2 HIS A 28 -3.365 2.919 4.282 1.00 0.00 C ATOM 438 CE1 HIS A 28 -2.653 4.133 5.958 1.00 0.00 C ATOM 439 NE2 HIS A 28 -2.568 2.917 5.342 1.00 0.00 N ATOM 0 H HIS A 28 -6.532 2.755 3.636 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.306 5.481 4.626 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.994 4.019 2.336 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.620 5.652 2.851 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.769 5.839 5.493 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.508 2.095 3.599 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -2.120 4.433 6.848 1.00 0.00 H new