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= -0.0911 USER MOD Set 1.2: A 11 CYS SG : rot 150:sc= -2.34 USER MOD Set 1.3: A 24 HIS : no HE2:sc= -6.35! C(o=-11!,f=-11!) USER MOD Set 1.4: A 28 HIS : no HE2:sc= -2.08 K(o=-11,f=-21!) USER MOD Single : A 5 SER OG : rot -29:sc= 0.208 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= 0.0101 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 39:sc= 0.0772 USER MOD Single : A 19 GLN : amide:sc= -0.0447 K(o=-0.045,f=-3.4!) 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 8.574 -8.929 1.608 1.00 0.00 N ATOM 84 CA SER A 5 7.710 -8.147 2.508 1.00 0.00 C ATOM 85 C SER A 5 7.220 -6.852 1.844 1.00 0.00 C ATOM 86 O SER A 5 7.929 -6.221 1.060 1.00 0.00 O ATOM 87 CB SER A 5 8.467 -7.802 3.799 1.00 0.00 C ATOM 88 OG SER A 5 9.763 -7.269 3.501 1.00 0.00 O ATOM 0 HA SER A 5 6.840 -8.761 2.740 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.895 -7.077 4.379 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.569 -8.695 4.416 1.00 0.00 H new ATOM 0 HG SER A 5 10.082 -7.640 2.652 1.00 0.00 H new ATOM 94 N TYR A 6 5.968 -6.515 2.136 1.00 0.00 N ATOM 95 CA TYR A 6 5.372 -5.240 1.702 1.00 0.00 C ATOM 96 C TYR A 6 5.156 -4.253 2.855 1.00 0.00 C ATOM 97 O TYR A 6 4.950 -4.632 4.011 1.00 0.00 O ATOM 98 CB TYR A 6 4.042 -5.485 0.987 1.00 0.00 C ATOM 99 CG TYR A 6 4.221 -6.006 -0.435 1.00 0.00 C ATOM 100 CD1 TYR A 6 4.421 -5.082 -1.451 1.00 0.00 C ATOM 101 CD2 TYR A 6 4.026 -7.351 -0.740 1.00 0.00 C ATOM 102 CE1 TYR A 6 4.389 -5.483 -2.776 1.00 0.00 C ATOM 103 CE2 TYR A 6 3.996 -7.756 -2.069 1.00 0.00 C ATOM 104 CZ TYR A 6 4.160 -6.818 -3.082 1.00 0.00 C ATOM 105 OH TYR A 6 3.979 -7.177 -4.377 1.00 0.00 O ATOM 0 H TYR A 6 5.336 -7.107 2.675 1.00 0.00 H new ATOM 0 HA TYR A 6 6.089 -4.788 1.016 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.454 -6.202 1.560 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.473 -4.556 0.959 1.00 0.00 H new ATOM 0 HD1 TYR A 6 4.602 -4.046 -1.207 1.00 0.00 H new ATOM 0 HD2 TYR A 6 3.899 -8.075 0.052 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.541 -4.762 -3.566 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.846 -8.797 -2.314 1.00 0.00 H new ATOM 0 HH TYR A 6 3.831 -8.144 -4.431 1.00 0.00 H new ATOM 115 N THR A 7 5.270 -2.980 2.485 1.00 0.00 N ATOM 116 CA THR A 7 5.132 -1.835 3.405 1.00 0.00 C ATOM 117 C THR A 7 4.289 -0.711 2.781 1.00 0.00 C ATOM 118 O THR A 7 4.358 -0.486 1.573 1.00 0.00 O ATOM 119 CB THR A 7 6.534 -1.377 3.855 1.00 0.00 C ATOM 120 OG1 THR A 7 7.115 -2.459 4.586 1.00 0.00 O ATOM 121 CG2 THR A 7 6.552 -0.128 4.744 1.00 0.00 C ATOM 0 H THR A 7 5.464 -2.702 1.523 1.00 0.00 H new ATOM 0 HA THR A 7 4.583 -2.139 4.296 1.00 0.00 H new ATOM 0 HB THR A 7 7.087 -1.107 2.955 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.012 -2.205 4.889 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.581 0.116 5.009 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.108 0.709 4.205 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.980 -0.319 5.652 1.00 0.00 H new ATOM 129 N CYS A 8 3.466 -0.061 3.610 1.00 0.00 N ATOM 130 CA CYS A 8 2.639 1.047 3.165 1.00 0.00 C ATOM 131 C CYS A 8 3.503 2.310 3.134 1.00 0.00 C ATOM 132 O CYS A 8 4.232 2.591 4.084 1.00 0.00 O ATOM 133 CB CYS A 8 1.403 1.222 4.050 1.00 0.00 C ATOM 134 SG CYS A 8 0.470 2.711 3.536 1.00 0.00 S ATOM 0 H CYS A 8 3.360 -0.291 4.598 1.00 0.00 H new ATOM 0 HA CYS A 8 2.261 0.842 2.163 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.766 0.341 3.977 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.703 1.313 5.094 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.634 2.788 4.218 1.00 0.00 H new ATOM 139 N SER A 9 3.461 3.018 2.009 1.00 0.00 N ATOM 140 CA SER A 9 4.174 4.305 1.837 1.00 0.00 C ATOM 141 C SER A 9 3.432 5.533 2.405 1.00 0.00 C ATOM 142 O SER A 9 3.734 6.676 2.070 1.00 0.00 O ATOM 143 CB SER A 9 4.495 4.504 0.351 1.00 0.00 C ATOM 144 OG SER A 9 3.302 4.366 -0.431 1.00 0.00 O ATOM 0 H SER A 9 2.936 2.726 1.185 1.00 0.00 H new ATOM 0 HA SER A 9 5.088 4.236 2.426 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.931 5.491 0.194 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.237 3.773 0.030 1.00 0.00 H new ATOM 0 HG SER A 9 3.515 4.496 -1.379 1.00 0.00 H new ATOM 150 N PHE A 10 2.514 5.260 3.332 1.00 0.00 N ATOM 151 CA PHE A 10 1.699 6.280 4.024 1.00 0.00 C ATOM 152 C PHE A 10 1.853 6.248 5.556 1.00 0.00 C ATOM 153 O PHE A 10 2.053 7.291 6.175 1.00 0.00 O ATOM 154 CB PHE A 10 0.226 6.079 3.656 1.00 0.00 C ATOM 155 CG PHE A 10 -0.477 7.334 3.135 1.00 0.00 C ATOM 156 CD1 PHE A 10 -0.417 8.541 3.825 1.00 0.00 C ATOM 157 CD2 PHE A 10 -1.209 7.241 1.957 1.00 0.00 C ATOM 158 CE1 PHE A 10 -1.093 9.651 3.332 1.00 0.00 C ATOM 159 CE2 PHE A 10 -1.884 8.350 1.469 1.00 0.00 C ATOM 160 CZ PHE A 10 -1.827 9.557 2.155 1.00 0.00 C ATOM 0 H PHE A 10 2.306 4.308 3.635 1.00 0.00 H new ATOM 0 HA PHE A 10 2.058 7.254 3.693 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.158 5.299 2.898 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.308 5.717 4.534 1.00 0.00 H new ATOM 0 HD1 PHE A 10 0.152 8.615 4.740 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.252 6.304 1.421 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.048 10.589 3.865 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.454 8.275 0.555 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.352 10.421 1.775 1.00 0.00 H new ATOM 170 N CYS A 11 1.710 5.058 6.144 1.00 0.00 N ATOM 171 CA CYS A 11 1.774 4.880 7.586 1.00 0.00 C ATOM 172 C CYS A 11 2.973 3.985 7.907 1.00 0.00 C ATOM 173 O CYS A 11 3.220 3.666 9.070 1.00 0.00 O ATOM 174 CB CYS A 11 0.470 4.310 8.145 1.00 0.00 C ATOM 175 SG CYS A 11 0.314 2.546 7.693 1.00 0.00 S ATOM 0 H CYS A 11 1.547 4.193 5.628 1.00 0.00 H new ATOM 0 HA CYS A 11 1.905 5.849 8.069 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.451 4.419 9.229 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.379 4.871 7.754 1.00 0.00 H new ATOM 0 HG CYS A 11 -0.362 1.921 8.611 1.00 0.00 H new ATOM 180 N LYS A 12 3.790 3.610 6.915 1.00 0.00 N ATOM 181 CA LYS A 12 4.938 2.673 7.050 1.00 0.00 C ATOM 182 C LYS A 12 4.665 1.330 7.764 1.00 0.00 C ATOM 183 O LYS A 12 5.457 0.817 8.552 1.00 0.00 O ATOM 184 CB LYS A 12 6.161 3.421 7.605 1.00 0.00 C ATOM 185 CG LYS A 12 7.399 3.137 6.748 1.00 0.00 C ATOM 186 CD LYS A 12 7.326 3.837 5.384 1.00 0.00 C ATOM 187 CE LYS A 12 8.307 3.250 4.361 1.00 0.00 C ATOM 188 NZ LYS A 12 9.715 3.356 4.773 1.00 0.00 N ATOM 0 H LYS A 12 3.676 3.955 5.962 1.00 0.00 H new ATOM 0 HA LYS A 12 5.149 2.331 6.037 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.962 4.493 7.623 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.346 3.114 8.634 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.291 3.469 7.279 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.498 2.062 6.599 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.311 3.758 4.994 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.536 4.899 5.514 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.063 2.201 4.195 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.176 3.762 3.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.324 2.942 4.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.964 4.357 4.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.854 2.844 5.668 1.00 0.00 H new ATOM 202 N ARG A 13 3.554 0.712 7.362 1.00 0.00 N ATOM 203 CA ARG A 13 3.080 -0.595 7.871 1.00 0.00 C ATOM 204 C ARG A 13 3.753 -1.796 7.200 1.00 0.00 C ATOM 205 O ARG A 13 4.008 -1.759 5.999 1.00 0.00 O ATOM 206 CB ARG A 13 1.576 -0.671 7.625 1.00 0.00 C ATOM 207 CG ARG A 13 0.781 -0.669 8.927 1.00 0.00 C ATOM 208 CD ARG A 13 0.706 -2.060 9.548 1.00 0.00 C ATOM 209 NE ARG A 13 -0.009 -1.921 10.824 1.00 0.00 N ATOM 210 CZ ARG A 13 -0.569 -2.896 11.539 1.00 0.00 C ATOM 211 NH1 ARG A 13 -0.687 -4.135 11.082 1.00 0.00 N ATOM 212 NH2 ARG A 13 -1.128 -2.600 12.702 1.00 0.00 N ATOM 0 H ARG A 13 2.936 1.109 6.655 1.00 0.00 H new ATOM 0 HA ARG A 13 3.334 -0.650 8.930 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.266 0.174 7.010 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.346 -1.576 7.062 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.243 0.020 9.634 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.227 -0.301 8.736 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.183 -2.751 8.886 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.705 -2.466 9.708 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.085 -0.977 11.203 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.342 -4.370 10.151 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.122 -4.853 11.661 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.126 -1.637 13.039 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.561 -3.335 13.261 1.00 0.00 H new ATOM 226 N GLU A 14 3.800 -2.921 7.914 1.00 0.00 N ATOM 227 CA GLU A 14 4.460 -4.153 7.436 1.00 0.00 C ATOM 228 C GLU A 14 3.499 -5.336 7.232 1.00 0.00 C ATOM 229 O GLU A 14 2.679 -5.644 8.099 1.00 0.00 O ATOM 230 CB GLU A 14 5.613 -4.565 8.369 1.00 0.00 C ATOM 231 CG GLU A 14 5.198 -4.788 9.830 1.00 0.00 C ATOM 232 CD GLU A 14 6.257 -5.542 10.644 1.00 0.00 C ATOM 233 OE1 GLU A 14 6.763 -6.567 10.133 1.00 0.00 O ATOM 234 OE2 GLU A 14 6.537 -5.079 11.770 1.00 0.00 O ATOM 0 H GLU A 14 3.384 -3.012 8.841 1.00 0.00 H new ATOM 0 HA GLU A 14 4.858 -3.903 6.453 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.063 -5.482 7.988 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.383 -3.795 8.336 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.006 -3.823 10.299 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.262 -5.346 9.855 1.00 0.00 H new ATOM 241 N PHE A 15 3.674 -6.004 6.089 1.00 0.00 N ATOM 242 CA PHE A 15 2.908 -7.201 5.678 1.00 0.00 C ATOM 243 C PHE A 15 3.468 -7.900 4.429 1.00 0.00 C ATOM 244 O PHE A 15 3.433 -7.369 3.324 1.00 0.00 O ATOM 245 CB PHE A 15 1.408 -6.915 5.438 1.00 0.00 C ATOM 246 CG PHE A 15 1.058 -5.485 4.998 1.00 0.00 C ATOM 247 CD1 PHE A 15 1.748 -4.861 3.962 1.00 0.00 C ATOM 248 CD2 PHE A 15 0.317 -4.709 5.880 1.00 0.00 C ATOM 249 CE1 PHE A 15 1.779 -3.478 3.865 1.00 0.00 C ATOM 250 CE2 PHE A 15 0.330 -3.326 5.773 1.00 0.00 C ATOM 251 CZ PHE A 15 1.080 -2.711 4.780 1.00 0.00 C ATOM 0 H PHE A 15 4.371 -5.725 5.398 1.00 0.00 H new ATOM 0 HA PHE A 15 3.017 -7.869 6.532 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.043 -7.607 4.679 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.865 -7.135 6.357 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.264 -5.460 3.227 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.271 -5.184 6.651 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.346 -3.002 3.079 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.245 -2.727 6.464 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.118 -1.633 4.722 1.00 0.00 H new ATOM 261 N ARG A 16 4.070 -9.072 4.618 1.00 0.00 N ATOM 262 CA ARG A 16 4.431 -9.956 3.481 1.00 0.00 C ATOM 263 C ARG A 16 3.184 -10.395 2.680 1.00 0.00 C ATOM 264 O ARG A 16 3.184 -10.444 1.453 1.00 0.00 O ATOM 265 CB ARG A 16 5.157 -11.233 3.931 1.00 0.00 C ATOM 266 CG ARG A 16 6.482 -11.036 4.677 1.00 0.00 C ATOM 267 CD ARG A 16 6.265 -10.769 6.169 1.00 0.00 C ATOM 268 NE ARG A 16 7.562 -10.715 6.865 1.00 0.00 N ATOM 269 CZ ARG A 16 8.014 -9.728 7.639 1.00 0.00 C ATOM 270 NH1 ARG A 16 7.335 -8.608 7.852 1.00 0.00 N ATOM 271 NH2 ARG A 16 9.197 -9.849 8.225 1.00 0.00 N ATOM 0 H ARG A 16 4.322 -9.441 5.535 1.00 0.00 H new ATOM 0 HA ARG A 16 5.096 -9.357 2.858 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.484 -11.800 4.574 1.00 0.00 H new ATOM 0 HB3 ARG A 16 5.349 -11.846 3.050 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.103 -11.923 4.554 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.027 -10.202 4.235 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.731 -9.829 6.305 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.644 -11.554 6.601 1.00 0.00 H new ATOM 0 HE ARG A 16 8.180 -11.517 6.742 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.424 -8.473 7.415 1.00 0.00 H new ATOM 0 HH12 ARG A 16 7.725 -7.882 8.453 1.00 0.00 H new ATOM 0 HH21 ARG A 16 9.753 -10.692 8.082 1.00 0.00 H new ATOM 0 HH22 ARG A 16 9.551 -9.099 8.819 1.00 0.00 H new ATOM 285 N SER A 17 2.089 -10.580 3.414 1.00 0.00 N ATOM 286 CA SER A 17 0.810 -11.120 2.920 1.00 0.00 C ATOM 287 C SER A 17 -0.104 -10.078 2.255 1.00 0.00 C ATOM 288 O SER A 17 -0.613 -9.148 2.883 1.00 0.00 O ATOM 289 CB SER A 17 0.084 -11.819 4.077 1.00 0.00 C ATOM 290 OG SER A 17 -0.010 -10.945 5.210 1.00 0.00 O ATOM 0 H SER A 17 2.060 -10.351 4.408 1.00 0.00 H new ATOM 0 HA SER A 17 1.051 -11.830 2.128 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.914 -12.121 3.759 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.619 -12.728 4.354 1.00 0.00 H new ATOM 0 HG SER A 17 -0.188 -10.031 4.904 1.00 0.00 H new ATOM 296 N ALA A 18 -0.432 -10.380 1.001 1.00 0.00 N ATOM 297 CA ALA A 18 -1.400 -9.605 0.191 1.00 0.00 C ATOM 298 C ALA A 18 -2.767 -9.376 0.865 1.00 0.00 C ATOM 299 O ALA A 18 -3.302 -8.270 0.784 1.00 0.00 O ATOM 300 CB ALA A 18 -1.595 -10.287 -1.165 1.00 0.00 C ATOM 0 H ALA A 18 -0.035 -11.177 0.503 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.964 -8.613 0.072 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.307 -9.716 -1.760 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.640 -10.335 -1.689 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.976 -11.297 -1.013 1.00 0.00 H new ATOM 306 N GLN A 19 -3.214 -10.356 1.657 1.00 0.00 N ATOM 307 CA GLN A 19 -4.459 -10.274 2.457 1.00 0.00 C ATOM 308 C GLN A 19 -4.511 -9.061 3.407 1.00 0.00 C ATOM 309 O GLN A 19 -5.466 -8.287 3.358 1.00 0.00 O ATOM 310 CB GLN A 19 -4.744 -11.605 3.181 1.00 0.00 C ATOM 311 CG GLN A 19 -3.715 -12.094 4.217 1.00 0.00 C ATOM 312 CD GLN A 19 -4.049 -11.716 5.667 1.00 0.00 C ATOM 313 OE1 GLN A 19 -4.552 -10.651 5.992 1.00 0.00 O ATOM 314 NE2 GLN A 19 -3.729 -12.586 6.600 1.00 0.00 N ATOM 0 H GLN A 19 -2.722 -11.243 1.768 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.268 -10.103 1.746 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -5.707 -11.513 3.683 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -4.852 -12.382 2.424 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -3.633 -13.179 4.146 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.738 -11.683 3.963 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -3.308 -13.479 6.342 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -3.901 -12.368 7.581 1.00 0.00 H new ATOM 323 N ALA A 20 -3.349 -8.753 3.982 1.00 0.00 N ATOM 324 CA ALA A 20 -3.170 -7.608 4.890 1.00 0.00 C ATOM 325 C ALA A 20 -2.785 -6.311 4.158 1.00 0.00 C ATOM 326 O ALA A 20 -3.067 -5.235 4.668 1.00 0.00 O ATOM 327 CB ALA A 20 -2.132 -7.966 5.957 1.00 0.00 C ATOM 0 H ALA A 20 -2.496 -9.292 3.833 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.132 -7.407 5.362 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -1.997 -7.120 6.631 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.476 -8.831 6.524 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.183 -8.202 5.476 1.00 0.00 H new ATOM 333 N LEU A 21 -2.186 -6.424 2.970 1.00 0.00 N ATOM 334 CA LEU A 21 -1.798 -5.270 2.130 1.00 0.00 C ATOM 335 C LEU A 21 -3.010 -4.605 1.448 1.00 0.00 C ATOM 336 O LEU A 21 -3.287 -3.429 1.689 1.00 0.00 O ATOM 337 CB LEU A 21 -0.805 -5.723 1.049 1.00 0.00 C ATOM 338 CG LEU A 21 0.285 -4.724 0.621 1.00 0.00 C ATOM 339 CD1 LEU A 21 0.807 -5.167 -0.742 1.00 0.00 C ATOM 340 CD2 LEU A 21 -0.118 -3.246 0.566 1.00 0.00 C ATOM 0 H LEU A 21 -1.951 -7.325 2.553 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.339 -4.535 2.791 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.311 -6.628 1.404 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.376 -5.998 0.162 1.00 0.00 H new ATOM 0 HG LEU A 21 1.042 -4.754 1.405 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.583 -4.478 -1.076 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.222 -6.172 -0.664 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.011 -5.168 -1.462 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.737 -2.647 0.252 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.933 -3.117 -0.146 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.445 -2.921 1.554 1.00 0.00 H new ATOM 352 N GLY A 22 -3.759 -5.393 0.657 1.00 0.00 N ATOM 353 CA GLY A 22 -4.915 -4.906 -0.131 1.00 0.00 C ATOM 354 C GLY A 22 -5.966 -4.204 0.744 1.00 0.00 C ATOM 355 O GLY A 22 -6.233 -3.013 0.579 1.00 0.00 O ATOM 0 H GLY A 22 -3.582 -6.391 0.543 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.564 -4.215 -0.897 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.379 -5.746 -0.648 1.00 0.00 H new ATOM 359 N GLY A 23 -6.358 -4.925 1.804 1.00 0.00 N ATOM 360 CA GLY A 23 -7.252 -4.395 2.853 1.00 0.00 C ATOM 361 C GLY A 23 -6.700 -3.146 3.564 1.00 0.00 C ATOM 362 O GLY A 23 -7.471 -2.252 3.917 1.00 0.00 O ATOM 0 H GLY A 23 -6.067 -5.890 1.962 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.216 -4.152 2.407 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.431 -5.175 3.594 1.00 0.00 H new ATOM 366 N HIS A 24 -5.371 -3.034 3.653 1.00 0.00 N ATOM 367 CA HIS A 24 -4.749 -1.976 4.433 1.00 0.00 C ATOM 368 C HIS A 24 -4.877 -0.645 3.689 1.00 0.00 C ATOM 369 O HIS A 24 -5.019 0.405 4.311 1.00 0.00 O ATOM 370 CB HIS A 24 -3.300 -2.331 4.768 1.00 0.00 C ATOM 371 CG HIS A 24 -2.483 -1.165 5.274 1.00 0.00 C ATOM 372 ND1 HIS A 24 -2.777 -0.501 6.452 1.00 0.00 N ATOM 373 CD2 HIS A 24 -1.382 -0.555 4.749 1.00 0.00 C ATOM 374 CE1 HIS A 24 -1.884 0.464 6.620 1.00 0.00 C ATOM 375 NE2 HIS A 24 -1.021 0.431 5.563 1.00 0.00 N ATOM 0 H HIS A 24 -4.713 -3.664 3.194 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.267 -1.869 5.386 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.295 -3.119 5.521 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.821 -2.738 3.877 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -3.549 -0.717 7.083 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.888 -0.827 3.828 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -1.846 1.156 7.449 1.00 0.00 H new ATOM 383 N MET A 25 -4.681 -0.710 2.371 1.00 0.00 N ATOM 384 CA MET A 25 -4.882 0.440 1.472 1.00 0.00 C ATOM 385 C MET A 25 -6.317 0.988 1.522 1.00 0.00 C ATOM 386 O MET A 25 -6.499 2.201 1.572 1.00 0.00 O ATOM 387 CB MET A 25 -4.500 0.065 0.040 1.00 0.00 C ATOM 388 CG MET A 25 -3.495 1.074 -0.523 1.00 0.00 C ATOM 389 SD MET A 25 -4.124 2.792 -0.602 1.00 0.00 S ATOM 390 CE MET A 25 -2.694 3.663 0.001 1.00 0.00 C ATOM 0 H MET A 25 -4.379 -1.558 1.892 1.00 0.00 H new ATOM 0 HA MET A 25 -4.229 1.239 1.823 1.00 0.00 H new ATOM 0 HB2 MET A 25 -4.070 -0.936 0.021 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.391 0.041 -0.587 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.595 1.056 0.092 1.00 0.00 H new ATOM 0 HG3 MET A 25 -3.203 0.759 -1.525 1.00 0.00 H new ATOM 0 HE1 MET A 25 -2.901 4.733 0.020 1.00 0.00 H new ATOM 0 HE2 MET A 25 -2.458 3.321 1.009 1.00 0.00 H new ATOM 0 HE3 MET A 25 -1.846 3.469 -0.656 1.00 0.00 H new ATOM 400 N ASN A 26 -7.289 0.088 1.693 1.00 0.00 N ATOM 401 CA ASN A 26 -8.713 0.448 1.873 1.00 0.00 C ATOM 402 C ASN A 26 -8.956 1.358 3.094 1.00 0.00 C ATOM 403 O ASN A 26 -9.714 2.320 2.996 1.00 0.00 O ATOM 404 CB ASN A 26 -9.553 -0.834 1.974 1.00 0.00 C ATOM 405 CG ASN A 26 -11.060 -0.561 1.965 1.00 0.00 C ATOM 406 OD1 ASN A 26 -11.626 0.007 1.042 1.00 0.00 O ATOM 407 ND2 ASN A 26 -11.758 -1.050 2.965 1.00 0.00 N ATOM 0 H ASN A 26 -7.118 -0.917 1.712 1.00 0.00 H new ATOM 0 HA ASN A 26 -9.019 1.026 1.001 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.303 -1.493 1.142 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.290 -1.363 2.890 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.774 -0.956 2.972 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.284 -1.524 3.734 1.00 0.00 H new ATOM 414 N VAL A 27 -8.255 1.102 4.204 1.00 0.00 N ATOM 415 CA VAL A 27 -8.343 1.977 5.395 1.00 0.00 C ATOM 416 C VAL A 27 -7.818 3.406 5.132 1.00 0.00 C ATOM 417 O VAL A 27 -8.249 4.350 5.796 1.00 0.00 O ATOM 418 CB VAL A 27 -7.758 1.305 6.658 1.00 0.00 C ATOM 419 CG1 VAL A 27 -6.244 1.448 6.846 1.00 0.00 C ATOM 420 CG2 VAL A 27 -8.509 1.775 7.907 1.00 0.00 C ATOM 0 H VAL A 27 -7.625 0.307 4.310 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.403 2.114 5.610 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.910 0.237 6.503 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.941 0.940 7.762 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -5.728 1.002 5.996 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.984 2.504 6.914 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.086 1.293 8.789 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.414 2.857 8.003 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.563 1.510 7.819 1.00 0.00 H new ATOM 430 N HIS A 28 -6.917 3.551 4.154 1.00 0.00 N ATOM 431 CA HIS A 28 -6.375 4.837 3.749 1.00 0.00 C ATOM 432 C HIS A 28 -7.329 5.504 2.755 1.00 0.00 C ATOM 433 O HIS A 28 -6.947 5.795 1.621 1.00 0.00 O ATOM 434 CB HIS A 28 -4.958 4.682 3.197 1.00 0.00 C ATOM 435 CG HIS A 28 -3.966 4.139 4.199 1.00 0.00 C ATOM 436 ND1 HIS A 28 -3.489 4.885 5.264 1.00 0.00 N ATOM 437 CD2 HIS A 28 -3.366 2.917 4.285 1.00 0.00 C ATOM 438 CE1 HIS A 28 -2.642 4.135 5.953 1.00 0.00 C ATOM 439 NE2 HIS A 28 -2.566 2.917 5.345 1.00 0.00 N ATOM 0 H HIS A 28 -6.545 2.765 3.620 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.293 5.491 4.617 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.986 4.019 2.332 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.608 5.652 2.843 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.746 5.848 5.481 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.516 2.090 3.607 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -2.106 4.436 6.841 1.00 0.00 H new