USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 162 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 14 SER OG : rot 180:sc= 0.89 USER MOD Set 1.2: A 16 THR OG1 : rot 129:sc= 1.06 USER MOD Single : A 9 MET CE :methyl -135:sc= 0 (180deg=-0.0181) USER MOD Single : A 10 MET CE :methyl 165:sc= -0.082 (180deg=-0.505) USER MOD Single : A 11 MET CE :methyl 167:sc= 0 (180deg=-0.164) USER MOD Single : A 12 ASN : amide:sc= 0.63 K(o=0.63,f=-0.11) USER MOD Single : A 23 GLN : amide:sc= -0.581 K(o=-0.58,f=0) USER MOD Single : A 29 GLN : amide:sc= 0.974 K(o=0.97,f=-0.003) USER MOD ----------------------------------------------------------------- ATOM 73 N ALA A 6 1.529 12.332 1.958 1.00 0.00 N ATOM 74 CA ALA A 6 0.089 12.468 2.110 1.00 0.00 C ATOM 75 C ALA A 6 -0.619 11.401 1.288 1.00 0.00 C ATOM 76 O ALA A 6 -1.746 11.029 1.581 1.00 0.00 O ATOM 77 CB ALA A 6 -0.331 13.805 1.518 1.00 0.00 C ATOM 0 HA ALA A 6 -0.165 12.382 3.166 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.409 13.926 1.622 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.178 14.612 2.045 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.063 13.836 0.462 1.00 0.00 H new ATOM 83 N TRP A 7 0.017 11.017 0.178 1.00 0.00 N ATOM 84 CA TRP A 7 -0.575 10.202 -0.864 1.00 0.00 C ATOM 85 C TRP A 7 -1.186 8.897 -0.329 1.00 0.00 C ATOM 86 O TRP A 7 -2.248 8.480 -0.803 1.00 0.00 O ATOM 87 CB TRP A 7 0.435 10.016 -2.015 1.00 0.00 C ATOM 88 CG TRP A 7 1.902 10.008 -1.666 1.00 0.00 C ATOM 89 CD1 TRP A 7 2.752 11.064 -1.757 1.00 0.00 C ATOM 90 CD2 TRP A 7 2.686 8.937 -1.051 1.00 0.00 C ATOM 91 NE1 TRP A 7 3.977 10.716 -1.247 1.00 0.00 N ATOM 92 CE2 TRP A 7 3.973 9.449 -0.724 1.00 0.00 C ATOM 93 CE3 TRP A 7 2.431 7.602 -0.679 1.00 0.00 C ATOM 94 CZ2 TRP A 7 4.908 8.739 0.034 1.00 0.00 C ATOM 95 CZ3 TRP A 7 3.362 6.871 0.088 1.00 0.00 C ATOM 96 CH2 TRP A 7 4.567 7.465 0.503 1.00 0.00 C ATOM 0 H TRP A 7 0.984 11.276 -0.018 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.435 10.728 -1.278 1.00 0.00 H new ATOM 0 HB2 TRP A 7 0.204 9.075 -2.515 1.00 0.00 H new ATOM 0 HB3 TRP A 7 0.267 10.812 -2.740 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.501 12.031 -2.168 1.00 0.00 H new ATOM 0 HE1 TRP A 7 4.794 11.327 -1.256 1.00 0.00 H new ATOM 0 HE3 TRP A 7 1.509 7.131 -0.986 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 5.876 9.165 0.254 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 3.148 5.848 0.359 1.00 0.00 H new ATOM 0 HH2 TRP A 7 5.226 6.941 1.180 1.00 0.00 H new ATOM 104 N ASP A 8 -0.533 8.293 0.669 1.00 0.00 N ATOM 105 CA ASP A 8 -1.043 7.144 1.415 1.00 0.00 C ATOM 106 C ASP A 8 -1.566 7.596 2.778 1.00 0.00 C ATOM 107 O ASP A 8 -1.245 8.694 3.234 1.00 0.00 O ATOM 108 CB ASP A 8 0.060 6.094 1.626 1.00 0.00 C ATOM 109 CG ASP A 8 -0.492 4.673 1.711 1.00 0.00 C ATOM 110 OD1 ASP A 8 -1.673 4.531 2.101 1.00 0.00 O ATOM 111 OD2 ASP A 8 0.280 3.751 1.376 1.00 0.00 O ATOM 0 H ASP A 8 0.387 8.599 0.986 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.852 6.699 0.836 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.775 6.154 0.806 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.605 6.324 2.542 1.00 0.00 H new ATOM 115 N MET A 9 -2.323 6.719 3.437 1.00 0.00 N ATOM 116 CA MET A 9 -2.805 6.806 4.809 1.00 0.00 C ATOM 117 C MET A 9 -3.846 7.910 5.018 1.00 0.00 C ATOM 118 O MET A 9 -4.931 7.642 5.525 1.00 0.00 O ATOM 119 CB MET A 9 -1.632 6.931 5.793 1.00 0.00 C ATOM 120 CG MET A 9 -2.049 6.454 7.192 1.00 0.00 C ATOM 121 SD MET A 9 -0.998 6.986 8.566 1.00 0.00 S ATOM 122 CE MET A 9 -1.498 8.719 8.699 1.00 0.00 C ATOM 0 H MET A 9 -2.639 5.861 2.985 1.00 0.00 H new ATOM 0 HA MET A 9 -3.327 5.872 5.016 1.00 0.00 H new ATOM 0 HB2 MET A 9 -0.788 6.340 5.438 1.00 0.00 H new ATOM 0 HB3 MET A 9 -1.299 7.968 5.840 1.00 0.00 H new ATOM 0 HG2 MET A 9 -3.064 6.801 7.383 1.00 0.00 H new ATOM 0 HG3 MET A 9 -2.080 5.364 7.187 1.00 0.00 H new ATOM 0 HE1 MET A 9 -0.613 9.346 8.806 1.00 0.00 H new ATOM 0 HE2 MET A 9 -2.043 9.010 7.801 1.00 0.00 H new ATOM 0 HE3 MET A 9 -2.140 8.847 9.571 1.00 0.00 H new ATOM 130 N MET A 10 -3.509 9.158 4.684 1.00 0.00 N ATOM 131 CA MET A 10 -4.416 10.285 4.843 1.00 0.00 C ATOM 132 C MET A 10 -5.591 10.130 3.877 1.00 0.00 C ATOM 133 O MET A 10 -6.742 10.349 4.243 1.00 0.00 O ATOM 134 CB MET A 10 -3.680 11.607 4.596 1.00 0.00 C ATOM 135 CG MET A 10 -2.530 11.861 5.581 1.00 0.00 C ATOM 136 SD MET A 10 -2.861 12.939 7.003 1.00 0.00 S ATOM 137 CE MET A 10 -4.044 11.966 7.959 1.00 0.00 C ATOM 0 H MET A 10 -2.600 9.410 4.297 1.00 0.00 H new ATOM 0 HA MET A 10 -4.795 10.300 5.865 1.00 0.00 H new ATOM 0 HB2 MET A 10 -3.285 11.609 3.580 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.393 12.429 4.663 1.00 0.00 H new ATOM 0 HG2 MET A 10 -2.195 10.896 5.962 1.00 0.00 H new ATOM 0 HG3 MET A 10 -1.698 12.289 5.022 1.00 0.00 H new ATOM 0 HE1 MET A 10 -4.124 12.377 8.965 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.019 12.000 7.474 1.00 0.00 H new ATOM 0 HE3 MET A 10 -3.703 10.932 8.016 1.00 0.00 H new ATOM 145 N MET A 11 -5.283 9.778 2.625 1.00 0.00 N ATOM 146 CA MET A 11 -6.279 9.555 1.597 1.00 0.00 C ATOM 147 C MET A 11 -6.872 8.147 1.729 1.00 0.00 C ATOM 148 O MET A 11 -6.286 7.276 2.368 1.00 0.00 O ATOM 149 CB MET A 11 -5.630 9.729 0.225 1.00 0.00 C ATOM 150 CG MET A 11 -4.828 11.027 0.058 1.00 0.00 C ATOM 151 SD MET A 11 -4.293 11.402 -1.633 1.00 0.00 S ATOM 152 CE MET A 11 -5.880 11.809 -2.404 1.00 0.00 C ATOM 0 H MET A 11 -4.325 9.641 2.304 1.00 0.00 H new ATOM 0 HA MET A 11 -7.086 10.278 1.711 1.00 0.00 H new ATOM 0 HB2 MET A 11 -4.969 8.882 0.040 1.00 0.00 H new ATOM 0 HB3 MET A 11 -6.408 9.698 -0.537 1.00 0.00 H new ATOM 0 HG2 MET A 11 -5.434 11.857 0.421 1.00 0.00 H new ATOM 0 HG3 MET A 11 -3.946 10.973 0.696 1.00 0.00 H new ATOM 0 HE1 MET A 11 -5.704 12.281 -3.371 1.00 0.00 H new ATOM 0 HE2 MET A 11 -6.460 10.897 -2.545 1.00 0.00 H new ATOM 0 HE3 MET A 11 -6.432 12.494 -1.761 1.00 0.00 H new ATOM 160 N ASN A 12 -8.024 7.917 1.091 1.00 0.00 N ATOM 161 CA ASN A 12 -8.768 6.664 1.186 1.00 0.00 C ATOM 162 C ASN A 12 -9.351 6.305 -0.183 1.00 0.00 C ATOM 163 O ASN A 12 -10.531 5.996 -0.320 1.00 0.00 O ATOM 164 CB ASN A 12 -9.863 6.821 2.242 1.00 0.00 C ATOM 165 CG ASN A 12 -10.384 5.487 2.790 1.00 0.00 C ATOM 166 OD1 ASN A 12 -10.423 5.292 4.000 1.00 0.00 O ATOM 167 ND2 ASN A 12 -10.783 4.544 1.940 1.00 0.00 N ATOM 0 H ASN A 12 -8.469 8.608 0.487 1.00 0.00 H new ATOM 0 HA ASN A 12 -8.109 5.850 1.488 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -9.476 7.417 3.068 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -10.695 7.377 1.810 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -11.125 3.650 2.293 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -10.747 4.715 0.935 1.00 0.00 H new ATOM 173 N TRP A 13 -8.514 6.345 -1.214 1.00 0.00 N ATOM 174 CA TRP A 13 -8.902 5.943 -2.562 1.00 0.00 C ATOM 175 C TRP A 13 -9.163 4.434 -2.584 1.00 0.00 C ATOM 176 O TRP A 13 -10.256 3.984 -2.914 1.00 0.00 O ATOM 177 CB TRP A 13 -7.816 6.375 -3.563 1.00 0.00 C ATOM 178 CG TRP A 13 -6.410 6.435 -3.040 1.00 0.00 C ATOM 179 CD1 TRP A 13 -5.874 7.501 -2.405 1.00 0.00 C ATOM 180 CD2 TRP A 13 -5.389 5.394 -2.991 1.00 0.00 C ATOM 181 NE1 TRP A 13 -4.596 7.203 -1.978 1.00 0.00 N ATOM 182 CE2 TRP A 13 -4.266 5.900 -2.277 1.00 0.00 C ATOM 183 CE3 TRP A 13 -5.317 4.054 -3.427 1.00 0.00 C ATOM 184 CZ2 TRP A 13 -3.144 5.114 -1.999 1.00 0.00 C ATOM 185 CZ3 TRP A 13 -4.188 3.260 -3.155 1.00 0.00 C ATOM 186 CH2 TRP A 13 -3.103 3.785 -2.436 1.00 0.00 C ATOM 0 H TRP A 13 -7.546 6.657 -1.139 1.00 0.00 H new ATOM 0 HA TRP A 13 -9.826 6.438 -2.861 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -7.837 5.686 -4.408 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -8.079 7.360 -3.948 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -6.373 8.447 -2.254 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.978 7.861 -1.504 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -6.143 3.631 -3.979 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -2.313 5.530 -1.450 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -4.156 2.238 -3.502 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -2.243 3.168 -2.222 1.00 0.00 H new ATOM 194 N SER A 14 -8.136 3.674 -2.209 1.00 0.00 N ATOM 195 CA SER A 14 -8.102 2.224 -2.051 1.00 0.00 C ATOM 196 C SER A 14 -6.696 1.795 -1.561 1.00 0.00 C ATOM 197 O SER A 14 -6.079 0.935 -2.189 1.00 0.00 O ATOM 198 CB SER A 14 -8.479 1.515 -3.369 1.00 0.00 C ATOM 199 OG SER A 14 -8.679 0.122 -3.189 1.00 0.00 O ATOM 0 H SER A 14 -7.232 4.093 -1.990 1.00 0.00 H new ATOM 0 HA SER A 14 -8.840 1.927 -1.306 1.00 0.00 H new ATOM 0 HB2 SER A 14 -9.387 1.962 -3.773 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.691 1.675 -4.104 1.00 0.00 H new ATOM 0 HG SER A 14 -8.917 -0.288 -4.047 1.00 0.00 H new ATOM 204 N PRO A 15 -6.153 2.330 -0.445 1.00 0.00 N ATOM 205 CA PRO A 15 -4.898 1.865 0.170 1.00 0.00 C ATOM 206 C PRO A 15 -5.121 0.526 0.897 1.00 0.00 C ATOM 207 O PRO A 15 -4.628 0.278 1.999 1.00 0.00 O ATOM 208 CB PRO A 15 -4.515 2.989 1.139 1.00 0.00 C ATOM 209 CG PRO A 15 -5.877 3.489 1.617 1.00 0.00 C ATOM 210 CD PRO A 15 -6.705 3.421 0.334 1.00 0.00 C ATOM 0 HA PRO A 15 -4.108 1.675 -0.556 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.904 2.623 1.964 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -3.945 3.775 0.644 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -6.291 2.858 2.404 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -5.823 4.502 2.015 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -7.757 3.246 0.558 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -6.648 4.360 -0.216 1.00 0.00 H new ATOM 215 N THR A 16 -5.873 -0.355 0.248 1.00 0.00 N ATOM 216 CA THR A 16 -6.512 -1.522 0.802 1.00 0.00 C ATOM 217 C THR A 16 -5.491 -2.571 1.222 1.00 0.00 C ATOM 218 O THR A 16 -5.565 -3.073 2.343 1.00 0.00 O ATOM 219 CB THR A 16 -7.544 -1.979 -0.234 1.00 0.00 C ATOM 220 OG1 THR A 16 -8.206 -0.812 -0.695 1.00 0.00 O ATOM 221 CG2 THR A 16 -8.594 -2.877 0.408 1.00 0.00 C ATOM 0 H THR A 16 -6.060 -0.257 -0.750 1.00 0.00 H new ATOM 0 HA THR A 16 -7.035 -1.311 1.735 1.00 0.00 H new ATOM 0 HB THR A 16 -7.046 -2.528 -1.033 1.00 0.00 H new ATOM 0 HG1 THR A 16 -8.189 -0.792 -1.675 1.00 0.00 H new ATOM 0 HG21 THR A 16 -9.316 -3.189 -0.346 1.00 0.00 H new ATOM 0 HG22 THR A 16 -8.110 -3.756 0.833 1.00 0.00 H new ATOM 0 HG23 THR A 16 -9.108 -2.329 1.197 1.00 0.00 H new ATOM 229 N ALA A 17 -4.507 -2.882 0.372 1.00 0.00 N ATOM 230 CA ALA A 17 -3.399 -3.698 0.845 1.00 0.00 C ATOM 231 C ALA A 17 -2.418 -2.874 1.648 1.00 0.00 C ATOM 232 O ALA A 17 -1.804 -3.447 2.529 1.00 0.00 O ATOM 233 CB ALA A 17 -2.616 -4.409 -0.244 1.00 0.00 C ATOM 0 H ALA A 17 -4.458 -2.593 -0.605 1.00 0.00 H new ATOM 0 HA ALA A 17 -3.881 -4.460 1.457 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.812 -4.991 0.207 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.281 -5.074 -0.795 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.192 -3.673 -0.927 1.00 0.00 H new ATOM 239 N ALA A 18 -2.209 -1.586 1.354 1.00 0.00 N ATOM 240 CA ALA A 18 -1.148 -0.806 1.993 1.00 0.00 C ATOM 241 C ALA A 18 -1.225 -0.949 3.513 1.00 0.00 C ATOM 242 O ALA A 18 -0.222 -1.179 4.191 1.00 0.00 O ATOM 243 CB ALA A 18 -1.211 0.665 1.582 1.00 0.00 C ATOM 0 H ALA A 18 -2.763 -1.063 0.676 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.190 -1.200 1.654 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.409 1.215 2.075 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.096 0.746 0.501 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.173 1.084 1.877 1.00 0.00 H new ATOM 249 N LEU A 19 -2.448 -0.890 4.042 1.00 0.00 N ATOM 250 CA LEU A 19 -2.677 -1.125 5.456 1.00 0.00 C ATOM 251 C LEU A 19 -2.167 -2.508 5.893 1.00 0.00 C ATOM 252 O LEU A 19 -1.566 -2.646 6.954 1.00 0.00 O ATOM 253 CB LEU A 19 -4.154 -0.864 5.774 1.00 0.00 C ATOM 254 CG LEU A 19 -5.094 -2.060 5.555 1.00 0.00 C ATOM 255 CD1 LEU A 19 -5.233 -2.861 6.846 1.00 0.00 C ATOM 256 CD2 LEU A 19 -6.474 -1.571 5.114 1.00 0.00 C ATOM 0 H LEU A 19 -3.291 -0.681 3.507 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.092 -0.424 6.052 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.234 -0.546 6.813 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.500 -0.034 5.159 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.670 -2.696 4.778 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -5.901 -3.706 6.680 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.254 -3.228 7.154 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.644 -2.222 7.628 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.132 -2.427 4.962 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.894 -0.923 5.884 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.382 -1.014 4.182 1.00 0.00 H new ATOM 267 N VAL A 20 -2.389 -3.549 5.086 1.00 0.00 N ATOM 268 CA VAL A 20 -1.869 -4.884 5.381 1.00 0.00 C ATOM 269 C VAL A 20 -0.348 -4.902 5.233 1.00 0.00 C ATOM 270 O VAL A 20 0.371 -5.466 6.042 1.00 0.00 O ATOM 271 CB VAL A 20 -2.490 -5.967 4.489 1.00 0.00 C ATOM 272 CG1 VAL A 20 -2.306 -7.344 5.138 1.00 0.00 C ATOM 273 CG2 VAL A 20 -3.981 -5.754 4.204 1.00 0.00 C ATOM 0 H VAL A 20 -2.927 -3.491 4.221 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.144 -5.112 6.411 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.968 -5.905 3.534 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.749 -8.109 4.500 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.243 -7.548 5.264 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.796 -7.356 6.112 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.348 -6.559 3.568 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.534 -5.752 5.143 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.122 -4.799 3.698 1.00 0.00 H new ATOM 283 N VAL A 21 0.183 -4.279 4.197 1.00 0.00 N ATOM 284 CA VAL A 21 1.600 -4.172 3.944 1.00 0.00 C ATOM 285 C VAL A 21 2.309 -3.574 5.148 1.00 0.00 C ATOM 286 O VAL A 21 3.454 -3.933 5.424 1.00 0.00 O ATOM 287 CB VAL A 21 1.799 -3.385 2.657 1.00 0.00 C ATOM 288 CG1 VAL A 21 3.275 -3.087 2.404 1.00 0.00 C ATOM 289 CG2 VAL A 21 1.195 -4.232 1.535 1.00 0.00 C ATOM 0 H VAL A 21 -0.385 -3.819 3.486 1.00 0.00 H new ATOM 0 HA VAL A 21 2.051 -5.154 3.801 1.00 0.00 H new ATOM 0 HB VAL A 21 1.309 -2.413 2.716 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.379 -2.524 1.477 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.675 -2.501 3.231 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.827 -4.024 2.323 1.00 0.00 H new ATOM 0 HG21 VAL A 21 1.311 -3.712 0.584 1.00 0.00 H new ATOM 0 HG22 VAL A 21 1.708 -5.193 1.488 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.136 -4.395 1.733 1.00 0.00 H new ATOM 299 N ALA A 22 1.596 -2.723 5.890 1.00 0.00 N ATOM 300 CA ALA A 22 2.114 -2.205 7.148 1.00 0.00 C ATOM 301 C ALA A 22 2.548 -3.326 8.105 1.00 0.00 C ATOM 302 O ALA A 22 3.565 -3.190 8.784 1.00 0.00 O ATOM 303 CB ALA A 22 1.097 -1.281 7.811 1.00 0.00 C ATOM 0 H ALA A 22 0.667 -2.383 5.640 1.00 0.00 H new ATOM 0 HA ALA A 22 3.007 -1.626 6.915 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.504 -0.905 8.750 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.880 -0.443 7.148 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.179 -1.834 8.010 1.00 0.00 H new ATOM 309 N GLN A 23 1.775 -4.416 8.158 1.00 0.00 N ATOM 310 CA GLN A 23 2.046 -5.600 8.971 1.00 0.00 C ATOM 311 C GLN A 23 2.914 -6.607 8.207 1.00 0.00 C ATOM 312 O GLN A 23 3.793 -7.216 8.810 1.00 0.00 O ATOM 313 CB GLN A 23 0.754 -6.211 9.559 1.00 0.00 C ATOM 314 CG GLN A 23 -0.385 -6.323 8.545 1.00 0.00 C ATOM 315 CD GLN A 23 -1.715 -6.847 9.068 1.00 0.00 C ATOM 316 OE1 GLN A 23 -1.786 -7.898 9.693 1.00 0.00 O ATOM 317 NE2 GLN A 23 -2.795 -6.132 8.741 1.00 0.00 N ATOM 0 H GLN A 23 0.915 -4.498 7.616 1.00 0.00 H new ATOM 0 HA GLN A 23 2.631 -5.289 9.837 1.00 0.00 H new ATOM 0 HB2 GLN A 23 0.977 -7.202 9.953 1.00 0.00 H new ATOM 0 HB3 GLN A 23 0.423 -5.601 10.399 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -0.554 -5.337 8.112 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -0.057 -6.975 7.735 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -2.692 -5.262 8.219 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -3.723 -6.457 9.013 1.00 0.00 H new ATOM 324 N LEU A 24 2.693 -6.788 6.898 1.00 0.00 N ATOM 325 CA LEU A 24 3.523 -7.675 6.089 1.00 0.00 C ATOM 326 C LEU A 24 4.978 -7.207 6.059 1.00 0.00 C ATOM 327 O LEU A 24 5.845 -7.857 6.637 1.00 0.00 O ATOM 328 CB LEU A 24 3.011 -7.784 4.645 1.00 0.00 C ATOM 329 CG LEU A 24 1.580 -8.289 4.470 1.00 0.00 C ATOM 330 CD1 LEU A 24 1.230 -8.227 2.980 1.00 0.00 C ATOM 331 CD2 LEU A 24 1.387 -9.715 4.993 1.00 0.00 C ATOM 0 H LEU A 24 1.944 -6.329 6.381 1.00 0.00 H new ATOM 0 HA LEU A 24 3.465 -8.656 6.561 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.086 -6.801 4.180 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.678 -8.448 4.095 1.00 0.00 H new ATOM 0 HG LEU A 24 0.918 -7.652 5.057 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.211 -8.583 2.831 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.309 -7.198 2.630 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.920 -8.856 2.418 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.352 -10.021 4.842 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.048 -10.393 4.453 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.624 -9.748 6.056 1.00 0.00 H new ATOM 342 N LEU A 25 5.257 -6.126 5.319 1.00 0.00 N ATOM 343 CA LEU A 25 6.625 -5.707 5.019 1.00 0.00 C ATOM 344 C LEU A 25 6.644 -4.356 4.282 1.00 0.00 C ATOM 345 O LEU A 25 6.865 -4.287 3.076 1.00 0.00 O ATOM 346 CB LEU A 25 7.391 -6.813 4.246 1.00 0.00 C ATOM 347 CG LEU A 25 8.859 -6.962 4.687 1.00 0.00 C ATOM 348 CD1 LEU A 25 8.973 -7.643 6.059 1.00 0.00 C ATOM 349 CD2 LEU A 25 9.611 -7.811 3.657 1.00 0.00 C ATOM 0 H LEU A 25 4.541 -5.522 4.915 1.00 0.00 H new ATOM 0 HA LEU A 25 7.150 -5.558 5.962 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.879 -7.765 4.386 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.361 -6.588 3.180 1.00 0.00 H new ATOM 0 HG LEU A 25 9.289 -5.963 4.760 1.00 0.00 H new ATOM 0 HD11 LEU A 25 10.024 -7.730 6.336 1.00 0.00 H new ATOM 0 HD12 LEU A 25 8.449 -7.046 6.806 1.00 0.00 H new ATOM 0 HD13 LEU A 25 8.527 -8.636 6.010 1.00 0.00 H new ATOM 0 HD21 LEU A 25 10.651 -7.920 3.965 1.00 0.00 H new ATOM 0 HD22 LEU A 25 9.148 -8.795 3.589 1.00 0.00 H new ATOM 0 HD23 LEU A 25 9.570 -7.323 2.683 1.00 0.00 H new ATOM 360 N ARG A 26 6.453 -3.258 5.018 1.00 0.00 N ATOM 361 CA ARG A 26 6.587 -1.889 4.505 1.00 0.00 C ATOM 362 C ARG A 26 8.002 -1.329 4.736 1.00 0.00 C ATOM 363 O ARG A 26 8.179 -0.120 4.897 1.00 0.00 O ATOM 364 CB ARG A 26 5.550 -0.981 5.172 1.00 0.00 C ATOM 365 CG ARG A 26 5.731 -1.004 6.680 1.00 0.00 C ATOM 366 CD ARG A 26 4.997 0.186 7.283 1.00 0.00 C ATOM 367 NE ARG A 26 5.895 1.354 7.286 1.00 0.00 N ATOM 368 CZ ARG A 26 5.814 2.402 8.119 1.00 0.00 C ATOM 369 NH1 ARG A 26 4.776 2.510 8.954 1.00 0.00 N ATOM 370 NH2 ARG A 26 6.778 3.331 8.113 1.00 0.00 N ATOM 0 H ARG A 26 6.196 -3.294 6.005 1.00 0.00 H new ATOM 0 HA ARG A 26 6.414 -1.917 3.429 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.655 0.038 4.801 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.544 -1.313 4.913 1.00 0.00 H new ATOM 0 HG2 ARG A 26 5.342 -1.935 7.092 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.790 -0.961 6.933 1.00 0.00 H new ATOM 0 HD2 ARG A 26 4.098 0.404 6.707 1.00 0.00 H new ATOM 0 HD3 ARG A 26 4.677 -0.045 8.299 1.00 0.00 H new ATOM 0 HE ARG A 26 6.644 1.367 6.594 1.00 0.00 H new ATOM 0 HH11 ARG A 26 4.047 1.796 8.957 1.00 0.00 H new ATOM 0 HH12 ARG A 26 4.712 3.306 9.588 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.570 3.240 7.477 1.00 0.00 H new ATOM 0 HH22 ARG A 26 6.720 4.130 8.745 1.00 0.00 H new ATOM 381 N ILE A 27 8.989 -2.215 4.835 1.00 0.00 N ATOM 382 CA ILE A 27 10.384 -1.932 5.148 1.00 0.00 C ATOM 383 C ILE A 27 11.247 -2.964 4.403 1.00 0.00 C ATOM 384 O ILE A 27 10.707 -3.960 3.923 1.00 0.00 O ATOM 385 CB ILE A 27 10.651 -1.910 6.679 1.00 0.00 C ATOM 386 CG1 ILE A 27 9.476 -2.289 7.595 1.00 0.00 C ATOM 387 CG2 ILE A 27 11.036 -0.480 7.106 1.00 0.00 C ATOM 388 CD1 ILE A 27 8.939 -3.719 7.506 1.00 0.00 C ATOM 0 H ILE A 27 8.824 -3.211 4.690 1.00 0.00 H new ATOM 0 HA ILE A 27 10.648 -0.929 4.811 1.00 0.00 H new ATOM 0 HB ILE A 27 11.427 -2.665 6.806 1.00 0.00 H new ATOM 0 HG12 ILE A 27 9.782 -2.109 8.626 1.00 0.00 H new ATOM 0 HG13 ILE A 27 8.652 -1.607 7.384 1.00 0.00 H new ATOM 0 HG21 ILE A 27 11.224 -0.459 8.179 1.00 0.00 H new ATOM 0 HG22 ILE A 27 11.936 -0.171 6.574 1.00 0.00 H new ATOM 0 HG23 ILE A 27 10.221 0.203 6.867 1.00 0.00 H new ATOM 0 HD11 ILE A 27 8.114 -3.842 8.207 1.00 0.00 H new ATOM 0 HD12 ILE A 27 8.586 -3.913 6.493 1.00 0.00 H new ATOM 0 HD13 ILE A 27 9.734 -4.422 7.754 1.00 0.00 H new ATOM 399 N PRO A 28 12.557 -2.719 4.230 1.00 0.00 N ATOM 400 CA PRO A 28 13.424 -3.595 3.470 1.00 0.00 C ATOM 401 C PRO A 28 13.846 -4.764 4.356 1.00 0.00 C ATOM 402 O PRO A 28 14.769 -4.617 5.156 1.00 0.00 O ATOM 403 CB PRO A 28 14.613 -2.729 3.058 1.00 0.00 C ATOM 404 CG PRO A 28 14.744 -1.751 4.222 1.00 0.00 C ATOM 405 CD PRO A 28 13.307 -1.580 4.728 1.00 0.00 C ATOM 0 HA PRO A 28 12.944 -4.023 2.590 1.00 0.00 H new ATOM 0 HB2 PRO A 28 15.518 -3.322 2.925 1.00 0.00 H new ATOM 0 HB3 PRO A 28 14.429 -2.213 2.116 1.00 0.00 H new ATOM 0 HG2 PRO A 28 15.397 -2.144 5.001 1.00 0.00 H new ATOM 0 HG3 PRO A 28 15.169 -0.801 3.899 1.00 0.00 H new ATOM 0 HD2 PRO A 28 13.281 -1.544 5.817 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.877 -0.645 4.368 1.00 0.00 H new ATOM 410 N GLN A 29 13.203 -5.918 4.179 1.00 0.00 N ATOM 411 CA GLN A 29 13.411 -7.118 4.976 1.00 0.00 C ATOM 412 C GLN A 29 12.803 -6.933 6.373 1.00 0.00 C ATOM 413 CB GLN A 29 14.893 -7.536 5.030 1.00 0.00 C ATOM 414 CG GLN A 29 15.615 -7.541 3.666 1.00 0.00 C ATOM 415 CD GLN A 29 17.025 -6.950 3.735 1.00 0.00 C ATOM 416 OE1 GLN A 29 17.990 -7.579 3.312 1.00 0.00 O ATOM 417 NE2 GLN A 29 17.155 -5.726 4.237 1.00 0.00 N ATOM 0 H GLN A 29 12.500 -6.043 3.451 1.00 0.00 H new ATOM 0 HA GLN A 29 12.893 -7.944 4.489 1.00 0.00 H new ATOM 0 HB2 GLN A 29 15.422 -6.861 5.703 1.00 0.00 H new ATOM 0 HB3 GLN A 29 14.959 -8.534 5.464 1.00 0.00 H new ATOM 0 HG2 GLN A 29 15.673 -8.564 3.296 1.00 0.00 H new ATOM 0 HG3 GLN A 29 15.024 -6.975 2.946 1.00 0.00 H new ATOM 0 HE21 GLN A 29 16.335 -5.226 4.582 1.00 0.00 H new ATOM 0 HE22 GLN A 29 18.075 -5.286 4.278 1.00 0.00 H new