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 175:sc= 0.172 USER MOD Set 1.2: A 11 CYS SG : rot 150:sc= -2.07 USER MOD Set 1.3: A 24 HIS : no HE2:sc= -6.34 X(o=-10,f=-11!) USER MOD Set 1.4: A 28 HIS : no HE2:sc= -2.24 K(o=-10,f=-20!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0354 USER MOD Single : A 12 LYS NZ :NH3+ -125:sc= -0.45 (180deg=-2.89!) USER MOD Single : A 17 SER OG : rot 30:sc= 0.0398 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) USER MOD ----------------------------------------------------------------- ATOM 83 N SER A 5 8.535 -9.070 1.375 1.00 0.00 N ATOM 84 CA SER A 5 7.614 -8.358 2.298 1.00 0.00 C ATOM 85 C SER A 5 7.186 -6.994 1.728 1.00 0.00 C ATOM 86 O SER A 5 7.926 -6.359 0.977 1.00 0.00 O ATOM 87 CB SER A 5 8.266 -8.124 3.669 1.00 0.00 C ATOM 88 OG SER A 5 7.297 -7.701 4.637 1.00 0.00 O ATOM 0 HA SER A 5 6.738 -8.997 2.411 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.746 -9.042 4.008 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.048 -7.370 3.579 1.00 0.00 H new ATOM 0 HG SER A 5 7.738 -7.561 5.501 1.00 0.00 H new ATOM 94 N TYR A 6 5.987 -6.570 2.110 1.00 0.00 N ATOM 95 CA TYR A 6 5.410 -5.276 1.694 1.00 0.00 C ATOM 96 C TYR A 6 5.203 -4.293 2.854 1.00 0.00 C ATOM 97 O TYR A 6 5.023 -4.673 4.013 1.00 0.00 O ATOM 98 CB TYR A 6 4.077 -5.485 0.973 1.00 0.00 C ATOM 99 CG TYR A 6 4.247 -6.062 -0.430 1.00 0.00 C ATOM 100 CD1 TYR A 6 4.495 -5.191 -1.483 1.00 0.00 C ATOM 101 CD2 TYR A 6 3.905 -7.383 -0.687 1.00 0.00 C ATOM 102 CE1 TYR A 6 4.370 -5.629 -2.792 1.00 0.00 C ATOM 103 CE2 TYR A 6 3.780 -7.825 -1.998 1.00 0.00 C ATOM 104 CZ TYR A 6 4.006 -6.943 -3.050 1.00 0.00 C ATOM 105 OH TYR A 6 3.803 -7.334 -4.333 1.00 0.00 O ATOM 0 H TYR A 6 5.375 -7.111 2.721 1.00 0.00 H new ATOM 0 HA TYR A 6 6.143 -4.833 1.020 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.451 -6.155 1.563 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.551 -4.532 0.908 1.00 0.00 H new ATOM 0 HD1 TYR A 6 4.786 -4.171 -1.281 1.00 0.00 H new ATOM 0 HD2 TYR A 6 3.736 -8.067 0.132 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.556 -4.949 -3.610 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.508 -8.850 -2.200 1.00 0.00 H new ATOM 0 HH TYR A 6 3.555 -8.282 -4.351 1.00 0.00 H new ATOM 115 N THR A 7 5.249 -3.020 2.476 1.00 0.00 N ATOM 116 CA THR A 7 5.124 -1.868 3.397 1.00 0.00 C ATOM 117 C THR A 7 4.228 -0.775 2.789 1.00 0.00 C ATOM 118 O THR A 7 4.240 -0.582 1.575 1.00 0.00 O ATOM 119 CB THR A 7 6.537 -1.362 3.738 1.00 0.00 C ATOM 120 OG1 THR A 7 7.207 -2.392 4.467 1.00 0.00 O ATOM 121 CG2 THR A 7 6.571 -0.073 4.563 1.00 0.00 C ATOM 0 H THR A 7 5.377 -2.742 1.503 1.00 0.00 H new ATOM 0 HA THR A 7 4.635 -2.171 4.323 1.00 0.00 H new ATOM 0 HB THR A 7 7.025 -1.125 2.792 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.112 -2.095 4.696 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.606 0.208 4.756 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.075 0.725 4.011 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.056 -0.234 5.510 1.00 0.00 H new ATOM 129 N CYS A 8 3.459 -0.085 3.637 1.00 0.00 N ATOM 130 CA CYS A 8 2.633 1.024 3.188 1.00 0.00 C ATOM 131 C CYS A 8 3.497 2.286 3.159 1.00 0.00 C ATOM 132 O CYS A 8 4.222 2.569 4.110 1.00 0.00 O ATOM 133 CB CYS A 8 1.397 1.200 4.074 1.00 0.00 C ATOM 134 SG CYS A 8 0.465 2.688 3.556 1.00 0.00 S ATOM 0 H CYS A 8 3.396 -0.280 4.636 1.00 0.00 H new ATOM 0 HA CYS A 8 2.257 0.820 2.185 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.760 0.318 4.003 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.697 1.293 5.118 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.642 2.764 4.233 1.00 0.00 H new ATOM 139 N SER A 9 3.482 2.962 2.016 1.00 0.00 N ATOM 140 CA SER A 9 4.175 4.256 1.817 1.00 0.00 C ATOM 141 C SER A 9 3.388 5.483 2.322 1.00 0.00 C ATOM 142 O SER A 9 3.535 6.602 1.830 1.00 0.00 O ATOM 143 CB SER A 9 4.569 4.391 0.340 1.00 0.00 C ATOM 144 OG SER A 9 3.467 4.043 -0.508 1.00 0.00 O ATOM 0 H SER A 9 2.987 2.635 1.186 1.00 0.00 H new ATOM 0 HA SER A 9 5.070 4.244 2.439 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.885 5.414 0.134 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.420 3.745 0.124 1.00 0.00 H new ATOM 0 HG SER A 9 3.734 4.136 -1.446 1.00 0.00 H new ATOM 150 N PHE A 10 2.570 5.233 3.345 1.00 0.00 N ATOM 151 CA PHE A 10 1.748 6.257 4.024 1.00 0.00 C ATOM 152 C PHE A 10 1.869 6.220 5.560 1.00 0.00 C ATOM 153 O PHE A 10 2.162 7.241 6.174 1.00 0.00 O ATOM 154 CB PHE A 10 0.290 6.082 3.588 1.00 0.00 C ATOM 155 CG PHE A 10 -0.361 7.395 3.153 1.00 0.00 C ATOM 156 CD1 PHE A 10 0.019 7.981 1.951 1.00 0.00 C ATOM 157 CD2 PHE A 10 -1.466 7.876 3.842 1.00 0.00 C ATOM 158 CE1 PHE A 10 -0.718 9.038 1.430 1.00 0.00 C ATOM 159 CE2 PHE A 10 -2.208 8.928 3.318 1.00 0.00 C ATOM 160 CZ PHE A 10 -1.834 9.509 2.111 1.00 0.00 C ATOM 0 H PHE A 10 2.452 4.299 3.738 1.00 0.00 H new ATOM 0 HA PHE A 10 2.122 7.237 3.726 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.245 5.369 2.764 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.282 5.654 4.411 1.00 0.00 H new ATOM 0 HD1 PHE A 10 0.887 7.615 1.422 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.749 7.433 4.785 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -0.423 9.493 0.496 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.075 9.294 3.848 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.411 10.326 1.703 1.00 0.00 H new ATOM 170 N CYS A 11 1.692 5.035 6.152 1.00 0.00 N ATOM 171 CA CYS A 11 1.749 4.861 7.594 1.00 0.00 C ATOM 172 C CYS A 11 2.945 3.967 7.922 1.00 0.00 C ATOM 173 O CYS A 11 3.185 3.647 9.086 1.00 0.00 O ATOM 174 CB CYS A 11 0.441 4.290 8.146 1.00 0.00 C ATOM 175 SG CYS A 11 0.300 2.518 7.714 1.00 0.00 S ATOM 0 H CYS A 11 1.506 4.173 5.639 1.00 0.00 H new ATOM 0 HA CYS A 11 1.878 5.830 8.076 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.409 4.412 9.229 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.407 4.841 7.738 1.00 0.00 H new ATOM 0 HG CYS A 11 -0.383 1.901 8.632 1.00 0.00 H new ATOM 180 N LYS A 12 3.788 3.593 6.950 1.00 0.00 N ATOM 181 CA LYS A 12 4.947 2.683 7.129 1.00 0.00 C ATOM 182 C LYS A 12 4.681 1.287 7.750 1.00 0.00 C ATOM 183 O LYS A 12 5.581 0.627 8.269 1.00 0.00 O ATOM 184 CB LYS A 12 6.086 3.428 7.849 1.00 0.00 C ATOM 185 CG LYS A 12 7.293 3.674 6.935 1.00 0.00 C ATOM 186 CD LYS A 12 8.093 2.386 6.721 1.00 0.00 C ATOM 187 CE LYS A 12 9.178 2.540 5.655 1.00 0.00 C ATOM 188 NZ LYS A 12 9.796 1.236 5.376 1.00 0.00 N ATOM 0 H LYS A 12 3.687 3.919 5.989 1.00 0.00 H new ATOM 0 HA LYS A 12 5.236 2.415 6.113 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.714 4.383 8.220 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.403 2.850 8.717 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.953 4.059 5.974 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.936 4.437 7.374 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.553 2.088 7.663 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.414 1.585 6.430 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.747 2.950 4.742 1.00 0.00 H new ATOM 0 HE3 LYS A 12 9.936 3.246 5.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.826 1.305 5.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.412 0.523 6.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.589 0.956 4.396 1.00 0.00 H new ATOM 202 N ARG A 13 3.466 0.782 7.541 1.00 0.00 N ATOM 203 CA ARG A 13 3.033 -0.569 7.969 1.00 0.00 C ATOM 204 C ARG A 13 3.784 -1.713 7.264 1.00 0.00 C ATOM 205 O ARG A 13 4.120 -1.599 6.091 1.00 0.00 O ATOM 206 CB ARG A 13 1.543 -0.733 7.680 1.00 0.00 C ATOM 207 CG ARG A 13 0.666 -0.733 8.931 1.00 0.00 C ATOM 208 CD ARG A 13 0.817 -2.000 9.768 1.00 0.00 C ATOM 209 NE ARG A 13 -0.199 -1.950 10.831 1.00 0.00 N ATOM 210 CZ ARG A 13 -1.031 -2.929 11.192 1.00 0.00 C ATOM 211 NH1 ARG A 13 -0.942 -4.160 10.708 1.00 0.00 N ATOM 212 NH2 ARG A 13 -1.934 -2.697 12.132 1.00 0.00 N ATOM 0 H ARG A 13 2.732 1.303 7.061 1.00 0.00 H new ATOM 0 HA ARG A 13 3.256 -0.639 9.034 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.220 0.073 7.022 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.388 -1.667 7.140 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.918 0.132 9.544 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.377 -0.622 8.636 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.681 -2.887 9.149 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.818 -2.060 10.196 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.276 -1.074 11.347 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.215 -4.390 10.031 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.600 -4.877 11.013 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.988 -1.778 12.572 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.576 -3.437 12.417 1.00 0.00 H new ATOM 226 N GLU A 14 3.827 -2.861 7.935 1.00 0.00 N ATOM 227 CA GLU A 14 4.535 -4.064 7.442 1.00 0.00 C ATOM 228 C GLU A 14 3.606 -5.282 7.285 1.00 0.00 C ATOM 229 O GLU A 14 2.811 -5.579 8.176 1.00 0.00 O ATOM 230 CB GLU A 14 5.735 -4.382 8.348 1.00 0.00 C ATOM 231 CG GLU A 14 5.381 -4.618 9.826 1.00 0.00 C ATOM 232 CD GLU A 14 5.704 -6.050 10.258 1.00 0.00 C ATOM 233 OE1 GLU A 14 4.870 -6.938 9.977 1.00 0.00 O ATOM 234 OE2 GLU A 14 6.810 -6.238 10.806 1.00 0.00 O ATOM 0 H GLU A 14 3.374 -2.995 8.839 1.00 0.00 H new ATOM 0 HA GLU A 14 4.902 -3.838 6.441 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.238 -5.269 7.963 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.447 -3.559 8.286 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.933 -3.915 10.450 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.321 -4.420 9.984 1.00 0.00 H new ATOM 241 N PHE A 15 3.740 -5.939 6.135 1.00 0.00 N ATOM 242 CA PHE A 15 2.978 -7.153 5.752 1.00 0.00 C ATOM 243 C PHE A 15 3.492 -7.844 4.476 1.00 0.00 C ATOM 244 O PHE A 15 3.413 -7.310 3.377 1.00 0.00 O ATOM 245 CB PHE A 15 1.466 -6.896 5.598 1.00 0.00 C ATOM 246 CG PHE A 15 1.064 -5.502 5.091 1.00 0.00 C ATOM 247 CD1 PHE A 15 1.698 -4.907 4.004 1.00 0.00 C ATOM 248 CD2 PHE A 15 0.356 -4.702 5.978 1.00 0.00 C ATOM 249 CE1 PHE A 15 1.722 -3.526 3.869 1.00 0.00 C ATOM 250 CE2 PHE A 15 0.354 -3.325 5.833 1.00 0.00 C ATOM 251 CZ PHE A 15 1.064 -2.732 4.795 1.00 0.00 C ATOM 0 H PHE A 15 4.398 -5.643 5.414 1.00 0.00 H new ATOM 0 HA PHE A 15 3.145 -7.826 6.593 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.060 -7.640 4.913 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.990 -7.059 6.565 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.176 -5.526 3.259 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.197 -5.157 6.787 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.252 -3.071 3.045 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.200 -2.711 6.527 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.103 -1.656 4.711 1.00 0.00 H new ATOM 261 N ARG A 16 4.104 -9.008 4.648 1.00 0.00 N ATOM 262 CA ARG A 16 4.436 -9.882 3.497 1.00 0.00 C ATOM 263 C ARG A 16 3.205 -10.396 2.718 1.00 0.00 C ATOM 264 O ARG A 16 3.241 -10.538 1.498 1.00 0.00 O ATOM 265 CB ARG A 16 5.351 -11.041 3.918 1.00 0.00 C ATOM 266 CG ARG A 16 4.739 -12.011 4.939 1.00 0.00 C ATOM 267 CD ARG A 16 5.673 -13.190 5.221 1.00 0.00 C ATOM 268 NE ARG A 16 6.824 -12.771 6.043 1.00 0.00 N ATOM 269 CZ ARG A 16 7.909 -13.498 6.316 1.00 0.00 C ATOM 270 NH1 ARG A 16 8.247 -14.557 5.591 1.00 0.00 N ATOM 271 NH2 ARG A 16 8.814 -13.032 7.163 1.00 0.00 N ATOM 0 H ARG A 16 4.384 -9.378 5.556 1.00 0.00 H new ATOM 0 HA ARG A 16 4.979 -9.245 2.799 1.00 0.00 H new ATOM 0 HB2 ARG A 16 5.633 -11.604 3.028 1.00 0.00 H new ATOM 0 HB3 ARG A 16 6.268 -10.627 4.337 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.531 -11.480 5.868 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.785 -12.382 4.564 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.123 -13.979 5.735 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.028 -13.610 4.280 1.00 0.00 H new ATOM 0 HE ARG A 16 6.787 -11.833 6.442 1.00 0.00 H new ATOM 0 HH11 ARG A 16 7.670 -14.837 4.798 1.00 0.00 H new ATOM 0 HH12 ARG A 16 9.083 -15.091 5.827 1.00 0.00 H new ATOM 0 HH21 ARG A 16 8.680 -12.122 7.603 1.00 0.00 H new ATOM 0 HH22 ARG A 16 9.645 -13.583 7.375 1.00 0.00 H new ATOM 285 N SER A 17 2.086 -10.533 3.430 1.00 0.00 N ATOM 286 CA SER A 17 0.839 -11.125 2.911 1.00 0.00 C ATOM 287 C SER A 17 -0.104 -10.112 2.246 1.00 0.00 C ATOM 288 O SER A 17 -0.610 -9.172 2.864 1.00 0.00 O ATOM 289 CB SER A 17 0.113 -11.881 4.033 1.00 0.00 C ATOM 290 OG SER A 17 -0.099 -11.030 5.167 1.00 0.00 O ATOM 0 H SER A 17 2.013 -10.232 4.402 1.00 0.00 H new ATOM 0 HA SER A 17 1.133 -11.817 2.121 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.844 -12.252 3.667 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.699 -12.751 4.330 1.00 0.00 H new ATOM 0 HG SER A 17 -0.194 -10.102 4.866 1.00 0.00 H new ATOM 296 N ALA A 18 -0.454 -10.446 1.006 1.00 0.00 N ATOM 297 CA ALA A 18 -1.400 -9.673 0.167 1.00 0.00 C ATOM 298 C ALA A 18 -2.748 -9.346 0.837 1.00 0.00 C ATOM 299 O ALA A 18 -3.207 -8.206 0.745 1.00 0.00 O ATOM 300 CB ALA A 18 -1.638 -10.421 -1.148 1.00 0.00 C ATOM 0 H ALA A 18 -0.088 -11.274 0.537 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.925 -8.707 -0.005 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.334 -9.855 -1.768 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.692 -10.537 -1.677 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.058 -11.404 -0.936 1.00 0.00 H new ATOM 306 N GLN A 19 -3.265 -10.283 1.640 1.00 0.00 N ATOM 307 CA GLN A 19 -4.489 -10.082 2.451 1.00 0.00 C ATOM 308 C GLN A 19 -4.431 -8.826 3.336 1.00 0.00 C ATOM 309 O GLN A 19 -5.271 -7.936 3.203 1.00 0.00 O ATOM 310 CB GLN A 19 -4.747 -11.290 3.357 1.00 0.00 C ATOM 311 CG GLN A 19 -5.912 -12.145 2.859 1.00 0.00 C ATOM 312 CD GLN A 19 -6.438 -13.036 3.988 1.00 0.00 C ATOM 313 OE1 GLN A 19 -5.928 -14.109 4.276 1.00 0.00 O ATOM 314 NE2 GLN A 19 -7.438 -12.558 4.697 1.00 0.00 N ATOM 0 H GLN A 19 -2.851 -11.208 1.752 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.297 -9.957 1.730 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.846 -11.901 3.410 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -4.958 -10.945 4.369 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.712 -11.503 2.491 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -5.587 -12.762 2.021 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -7.857 -11.662 4.449 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -7.794 -13.084 5.495 1.00 0.00 H new ATOM 323 N ALA A 20 -3.310 -8.687 4.042 1.00 0.00 N ATOM 324 CA ALA A 20 -3.053 -7.559 4.956 1.00 0.00 C ATOM 325 C ALA A 20 -2.582 -6.274 4.252 1.00 0.00 C ATOM 326 O ALA A 20 -2.579 -5.213 4.865 1.00 0.00 O ATOM 327 CB ALA A 20 -2.048 -8.004 6.021 1.00 0.00 C ATOM 0 H ALA A 20 -2.543 -9.358 4.000 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.004 -7.292 5.416 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -1.850 -7.177 6.703 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.459 -8.845 6.580 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.118 -8.307 5.540 1.00 0.00 H new ATOM 333 N LEU A 21 -2.250 -6.375 2.963 1.00 0.00 N ATOM 334 CA LEU A 21 -1.803 -5.245 2.125 1.00 0.00 C ATOM 335 C LEU A 21 -3.006 -4.563 1.437 1.00 0.00 C ATOM 336 O LEU A 21 -3.292 -3.396 1.706 1.00 0.00 O ATOM 337 CB LEU A 21 -0.836 -5.777 1.055 1.00 0.00 C ATOM 338 CG LEU A 21 0.259 -4.835 0.525 1.00 0.00 C ATOM 339 CD1 LEU A 21 0.773 -5.421 -0.788 1.00 0.00 C ATOM 340 CD2 LEU A 21 -0.144 -3.369 0.322 1.00 0.00 C ATOM 0 H LEU A 21 -2.283 -7.260 2.456 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.305 -4.508 2.756 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.345 -6.661 1.461 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.432 -6.106 0.203 1.00 0.00 H new ATOM 0 HG LEU A 21 1.023 -4.787 1.301 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.553 -4.777 -1.193 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.181 -6.415 -0.608 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.048 -5.490 -1.502 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.710 -2.806 -0.054 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.961 -3.312 -0.397 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.468 -2.946 1.273 1.00 0.00 H new ATOM 352 N GLY A 22 -3.751 -5.339 0.630 1.00 0.00 N ATOM 353 CA GLY A 22 -4.909 -4.844 -0.148 1.00 0.00 C ATOM 354 C GLY A 22 -5.968 -4.174 0.743 1.00 0.00 C ATOM 355 O GLY A 22 -6.260 -2.986 0.588 1.00 0.00 O ATOM 0 H GLY A 22 -3.568 -6.334 0.496 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.563 -4.131 -0.896 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.364 -5.675 -0.687 1.00 0.00 H new ATOM 359 N GLY A 23 -6.351 -4.914 1.793 1.00 0.00 N ATOM 360 CA GLY A 23 -7.254 -4.411 2.845 1.00 0.00 C ATOM 361 C GLY A 23 -6.718 -3.163 3.569 1.00 0.00 C ATOM 362 O GLY A 23 -7.481 -2.244 3.864 1.00 0.00 O ATOM 0 H GLY A 23 -6.046 -5.876 1.939 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.221 -4.176 2.401 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.423 -5.201 3.576 1.00 0.00 H new ATOM 366 N HIS A 24 -5.391 -3.064 3.692 1.00 0.00 N ATOM 367 CA HIS A 24 -4.772 -2.002 4.467 1.00 0.00 C ATOM 368 C HIS A 24 -4.905 -0.676 3.718 1.00 0.00 C ATOM 369 O HIS A 24 -5.046 0.380 4.335 1.00 0.00 O ATOM 370 CB HIS A 24 -3.320 -2.350 4.800 1.00 0.00 C ATOM 371 CG HIS A 24 -2.506 -1.178 5.297 1.00 0.00 C ATOM 372 ND1 HIS A 24 -2.802 -0.501 6.467 1.00 0.00 N ATOM 373 CD2 HIS A 24 -1.403 -0.574 4.771 1.00 0.00 C ATOM 374 CE1 HIS A 24 -1.913 0.467 6.627 1.00 0.00 C ATOM 375 NE2 HIS A 24 -1.045 0.421 5.574 1.00 0.00 N ATOM 0 H HIS A 24 -4.730 -3.711 3.262 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.288 -1.894 5.421 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.309 -3.134 5.557 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.842 -2.760 3.910 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -3.574 -0.712 7.099 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.904 -0.857 3.856 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -1.880 1.170 7.447 1.00 0.00 H new ATOM 383 N MET A 25 -4.690 -0.722 2.401 1.00 0.00 N ATOM 384 CA MET A 25 -4.857 0.450 1.516 1.00 0.00 C ATOM 385 C MET A 25 -6.301 0.987 1.506 1.00 0.00 C ATOM 386 O MET A 25 -6.510 2.197 1.444 1.00 0.00 O ATOM 387 CB MET A 25 -4.405 0.101 0.095 1.00 0.00 C ATOM 388 CG MET A 25 -3.576 1.241 -0.510 1.00 0.00 C ATOM 389 SD MET A 25 -4.472 2.821 -0.732 1.00 0.00 S ATOM 390 CE MET A 25 -3.139 3.968 -0.455 1.00 0.00 C ATOM 0 H MET A 25 -4.396 -1.567 1.912 1.00 0.00 H new ATOM 0 HA MET A 25 -4.229 1.247 1.914 1.00 0.00 H new ATOM 0 HB2 MET A 25 -3.814 -0.815 0.111 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.276 -0.093 -0.531 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.711 1.419 0.129 1.00 0.00 H new ATOM 0 HG3 MET A 25 -3.196 0.918 -1.479 1.00 0.00 H new ATOM 0 HE1 MET A 25 -3.511 4.988 -0.553 1.00 0.00 H new ATOM 0 HE2 MET A 25 -2.736 3.823 0.547 1.00 0.00 H new ATOM 0 HE3 MET A 25 -2.353 3.796 -1.190 1.00 0.00 H new ATOM 400 N ASN A 26 -7.265 0.076 1.665 1.00 0.00 N ATOM 401 CA ASN A 26 -8.699 0.411 1.789 1.00 0.00 C ATOM 402 C ASN A 26 -8.994 1.345 2.979 1.00 0.00 C ATOM 403 O ASN A 26 -9.686 2.344 2.792 1.00 0.00 O ATOM 404 CB ASN A 26 -9.507 -0.891 1.865 1.00 0.00 C ATOM 405 CG ASN A 26 -11.018 -0.674 1.992 1.00 0.00 C ATOM 406 OD1 ASN A 26 -11.587 -0.660 3.073 1.00 0.00 O ATOM 407 ND2 ASN A 26 -11.701 -0.543 0.877 1.00 0.00 N ATOM 0 H ASN A 26 -7.077 -0.925 1.713 1.00 0.00 H new ATOM 0 HA ASN A 26 -9.001 0.973 0.905 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.308 -1.484 0.972 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.160 -1.474 2.718 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.714 -0.429 0.910 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.218 -0.556 -0.021 1.00 0.00 H new ATOM 414 N VAL A 27 -8.367 1.087 4.132 1.00 0.00 N ATOM 415 CA VAL A 27 -8.487 1.969 5.318 1.00 0.00 C ATOM 416 C VAL A 27 -7.896 3.388 5.119 1.00 0.00 C ATOM 417 O VAL A 27 -8.138 4.277 5.932 1.00 0.00 O ATOM 418 CB VAL A 27 -8.002 1.242 6.594 1.00 0.00 C ATOM 419 CG1 VAL A 27 -6.489 1.272 6.840 1.00 0.00 C ATOM 420 CG2 VAL A 27 -8.771 1.730 7.825 1.00 0.00 C ATOM 0 H VAL A 27 -7.768 0.275 4.278 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.548 2.173 5.459 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.225 0.190 6.413 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.259 0.734 7.760 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -5.975 0.798 6.004 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.156 2.306 6.932 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.412 1.204 8.710 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.614 2.801 7.951 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.835 1.532 7.692 1.00 0.00 H new ATOM 430 N HIS A 28 -6.962 3.512 4.172 1.00 0.00 N ATOM 431 CA HIS A 28 -6.422 4.797 3.757 1.00 0.00 C ATOM 432 C HIS A 28 -7.382 5.463 2.769 1.00 0.00 C ATOM 433 O HIS A 28 -8.237 6.254 3.165 1.00 0.00 O ATOM 434 CB HIS A 28 -5.009 4.637 3.192 1.00 0.00 C ATOM 435 CG HIS A 28 -4.006 4.112 4.192 1.00 0.00 C ATOM 436 ND1 HIS A 28 -3.534 4.869 5.250 1.00 0.00 N ATOM 437 CD2 HIS A 28 -3.390 2.898 4.283 1.00 0.00 C ATOM 438 CE1 HIS A 28 -2.673 4.134 5.939 1.00 0.00 C ATOM 439 NE2 HIS A 28 -2.584 2.913 5.337 1.00 0.00 N ATOM 0 H HIS A 28 -6.562 2.717 3.673 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.333 5.453 4.623 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -5.044 3.961 2.338 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.665 5.602 2.820 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.803 5.829 5.463 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.534 2.065 3.611 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -2.136 4.447 6.822 1.00 0.00 H new