USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 219 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 Single : A 8 LYS NZ :NH3+ -146:sc= 0 (180deg=-0.633) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 CYS SG : rot 180:sc= -0.114 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0.863 K(o=0.86,f=-3.7!) USER MOD Single : A 24 SER OG : rot 180:sc= 0.00629 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 63 N CYS A 4 -9.372 5.692 -2.549 1.00 0.00 N ATOM 64 CA CYS A 4 -8.084 5.506 -3.245 1.00 0.00 C ATOM 65 C CYS A 4 -8.232 5.245 -4.761 1.00 0.00 C ATOM 66 O CYS A 4 -7.263 5.391 -5.506 1.00 0.00 O ATOM 67 CB CYS A 4 -7.335 4.325 -2.601 1.00 0.00 C ATOM 68 SG CYS A 4 -7.070 4.389 -0.807 1.00 0.00 S ATOM 0 HA CYS A 4 -7.529 6.438 -3.140 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.885 3.412 -2.829 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.361 4.239 -3.083 1.00 0.00 H new ATOM 73 N ALA A 5 -9.426 4.833 -5.218 1.00 0.00 N ATOM 74 CA ALA A 5 -9.745 4.353 -6.575 1.00 0.00 C ATOM 75 C ALA A 5 -8.799 3.255 -7.129 1.00 0.00 C ATOM 76 O ALA A 5 -8.638 3.096 -8.342 1.00 0.00 O ATOM 77 CB ALA A 5 -9.936 5.562 -7.504 1.00 0.00 C ATOM 0 H ALA A 5 -10.247 4.825 -4.612 1.00 0.00 H new ATOM 0 HA ALA A 5 -10.688 3.809 -6.520 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -10.172 5.214 -8.510 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.753 6.181 -7.133 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.018 6.150 -7.530 1.00 0.00 H new ATOM 83 N CYS A 6 -8.182 2.484 -6.229 1.00 0.00 N ATOM 84 CA CYS A 6 -7.298 1.357 -6.541 1.00 0.00 C ATOM 85 C CYS A 6 -8.055 0.142 -7.129 1.00 0.00 C ATOM 86 O CYS A 6 -9.267 0.006 -6.917 1.00 0.00 O ATOM 87 CB CYS A 6 -6.561 0.954 -5.252 1.00 0.00 C ATOM 88 SG CYS A 6 -5.253 2.099 -4.735 1.00 0.00 S ATOM 0 H CYS A 6 -8.288 2.633 -5.226 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.595 1.676 -7.310 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.289 0.868 -4.445 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.124 -0.035 -5.394 1.00 0.00 H new ATOM 93 N PRO A 7 -7.351 -0.785 -7.814 1.00 0.00 N ATOM 94 CA PRO A 7 -7.908 -2.074 -8.226 1.00 0.00 C ATOM 95 C PRO A 7 -8.205 -2.991 -7.025 1.00 0.00 C ATOM 96 O PRO A 7 -7.732 -2.765 -5.907 1.00 0.00 O ATOM 97 CB PRO A 7 -6.855 -2.677 -9.168 1.00 0.00 C ATOM 98 CG PRO A 7 -5.541 -2.081 -8.670 1.00 0.00 C ATOM 99 CD PRO A 7 -5.956 -0.681 -8.230 1.00 0.00 C ATOM 0 HA PRO A 7 -8.872 -1.956 -8.721 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.847 -3.766 -9.115 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.047 -2.410 -10.207 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.121 -2.657 -7.845 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.786 -2.052 -9.455 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.330 -0.328 -7.410 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.845 0.033 -9.046 1.00 0.00 H new ATOM 107 N LYS A 8 -8.948 -4.075 -7.285 1.00 0.00 N ATOM 108 CA LYS A 8 -9.259 -5.171 -6.340 1.00 0.00 C ATOM 109 C LYS A 8 -8.606 -6.511 -6.726 1.00 0.00 C ATOM 110 O LYS A 8 -8.794 -7.517 -6.041 1.00 0.00 O ATOM 111 CB LYS A 8 -10.786 -5.308 -6.209 1.00 0.00 C ATOM 112 CG LYS A 8 -11.415 -4.108 -5.481 1.00 0.00 C ATOM 113 CD LYS A 8 -12.954 -4.117 -5.459 1.00 0.00 C ATOM 114 CE LYS A 8 -13.589 -5.206 -4.577 1.00 0.00 C ATOM 115 NZ LYS A 8 -13.732 -6.514 -5.273 1.00 0.00 N ATOM 0 H LYS A 8 -9.371 -4.225 -8.201 1.00 0.00 H new ATOM 0 HA LYS A 8 -8.829 -4.908 -5.374 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -11.227 -5.401 -7.201 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -11.022 -6.224 -5.668 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.049 -4.088 -4.455 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.075 -3.189 -5.959 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.302 -3.143 -5.114 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.316 -4.242 -6.480 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -12.980 -5.342 -3.683 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -14.571 -4.869 -4.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -14.595 -6.991 -4.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -13.796 -6.356 -6.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.905 -7.110 -5.065 1.00 0.00 H new ATOM 129 N ILE A 9 -7.835 -6.523 -7.818 1.00 0.00 N ATOM 130 CA ILE A 9 -7.095 -7.677 -8.351 1.00 0.00 C ATOM 131 C ILE A 9 -6.154 -8.268 -7.290 1.00 0.00 C ATOM 132 O ILE A 9 -5.425 -7.549 -6.602 1.00 0.00 O ATOM 133 CB ILE A 9 -6.328 -7.272 -9.633 1.00 0.00 C ATOM 134 CG1 ILE A 9 -7.235 -6.661 -10.731 1.00 0.00 C ATOM 135 CG2 ILE A 9 -5.524 -8.448 -10.219 1.00 0.00 C ATOM 136 CD1 ILE A 9 -8.391 -7.550 -11.215 1.00 0.00 C ATOM 0 H ILE A 9 -7.702 -5.686 -8.385 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.808 -8.457 -8.616 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.637 -6.493 -9.311 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.653 -5.728 -10.353 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.613 -6.407 -11.589 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.001 -8.120 -11.117 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.798 -8.795 -9.483 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -6.203 -9.263 -10.471 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -8.959 -7.023 -11.982 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -7.990 -8.474 -11.631 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -9.046 -7.785 -10.376 1.00 0.00 H new ATOM 148 N LEU A 10 -6.202 -9.595 -7.167 1.00 0.00 N ATOM 149 CA LEU A 10 -5.482 -10.432 -6.209 1.00 0.00 C ATOM 150 C LEU A 10 -3.972 -10.464 -6.525 1.00 0.00 C ATOM 151 O LEU A 10 -3.529 -11.237 -7.380 1.00 0.00 O ATOM 152 CB LEU A 10 -6.165 -11.821 -6.237 1.00 0.00 C ATOM 153 CG LEU A 10 -5.909 -12.685 -4.992 1.00 0.00 C ATOM 154 CD1 LEU A 10 -6.981 -13.773 -4.875 1.00 0.00 C ATOM 155 CD2 LEU A 10 -4.555 -13.396 -5.008 1.00 0.00 C ATOM 0 H LEU A 10 -6.791 -10.155 -7.783 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.534 -10.034 -5.196 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -7.240 -11.681 -6.351 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.819 -12.364 -7.117 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.930 -11.992 -4.151 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.789 -14.379 -3.989 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -7.963 -13.308 -4.791 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.954 -14.407 -5.761 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.444 -13.987 -4.099 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.499 -14.052 -5.876 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.756 -12.656 -5.060 1.00 0.00 H new ATOM 167 N LYS A 11 -3.181 -9.611 -5.857 1.00 0.00 N ATOM 168 CA LYS A 11 -1.723 -9.503 -6.046 1.00 0.00 C ATOM 169 C LYS A 11 -0.991 -9.194 -4.720 1.00 0.00 C ATOM 170 O LYS A 11 -0.551 -8.060 -4.522 1.00 0.00 O ATOM 171 CB LYS A 11 -1.453 -8.477 -7.167 1.00 0.00 C ATOM 172 CG LYS A 11 -0.014 -8.566 -7.705 1.00 0.00 C ATOM 173 CD LYS A 11 0.175 -7.767 -9.006 1.00 0.00 C ATOM 174 CE LYS A 11 0.095 -6.252 -8.778 1.00 0.00 C ATOM 175 NZ LYS A 11 0.206 -5.505 -10.058 1.00 0.00 N ATOM 0 H LYS A 11 -3.542 -8.964 -5.156 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.310 -10.462 -6.361 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.155 -8.642 -7.984 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.635 -7.471 -6.788 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.677 -8.194 -6.949 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.241 -9.611 -7.883 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.141 -8.015 -9.445 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.588 -8.064 -9.726 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.849 -6.005 -8.291 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.893 -5.941 -8.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.148 -4.484 -9.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.117 -5.723 -10.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.570 -5.785 -10.692 1.00 0.00 H new ATOM 189 N PRO A 12 -0.857 -10.173 -3.800 1.00 0.00 N ATOM 190 CA PRO A 12 -0.260 -9.982 -2.475 1.00 0.00 C ATOM 191 C PRO A 12 1.250 -9.695 -2.534 1.00 0.00 C ATOM 192 O PRO A 12 2.089 -10.600 -2.499 1.00 0.00 O ATOM 193 CB PRO A 12 -0.615 -11.236 -1.669 1.00 0.00 C ATOM 194 CG PRO A 12 -0.776 -12.309 -2.742 1.00 0.00 C ATOM 195 CD PRO A 12 -1.382 -11.528 -3.904 1.00 0.00 C ATOM 0 HA PRO A 12 -0.660 -9.092 -1.989 1.00 0.00 H new ATOM 0 HB2 PRO A 12 0.170 -11.493 -0.958 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.532 -11.100 -1.096 1.00 0.00 H new ATOM 0 HG2 PRO A 12 0.179 -12.760 -3.011 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.429 -13.117 -2.412 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.111 -11.978 -4.859 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.471 -11.529 -3.848 1.00 0.00 H new ATOM 203 N VAL A 13 1.598 -8.411 -2.636 1.00 0.00 N ATOM 204 CA VAL A 13 2.966 -7.882 -2.611 1.00 0.00 C ATOM 205 C VAL A 13 3.576 -7.914 -1.202 1.00 0.00 C ATOM 206 O VAL A 13 2.865 -7.954 -0.192 1.00 0.00 O ATOM 207 CB VAL A 13 2.996 -6.441 -3.164 1.00 0.00 C ATOM 208 CG1 VAL A 13 2.716 -6.422 -4.670 1.00 0.00 C ATOM 209 CG2 VAL A 13 2.020 -5.482 -2.465 1.00 0.00 C ATOM 0 H VAL A 13 0.901 -7.675 -2.744 1.00 0.00 H new ATOM 0 HA VAL A 13 3.571 -8.529 -3.247 1.00 0.00 H new ATOM 0 HB VAL A 13 4.005 -6.083 -2.959 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.743 -5.394 -5.032 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.474 -7.010 -5.188 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.731 -6.848 -4.862 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.102 -4.491 -2.911 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.001 -5.850 -2.583 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.264 -5.424 -1.404 1.00 0.00 H new ATOM 219 N CYS A 14 4.909 -7.849 -1.130 1.00 0.00 N ATOM 220 CA CYS A 14 5.643 -7.592 0.112 1.00 0.00 C ATOM 221 C CYS A 14 5.431 -6.136 0.595 1.00 0.00 C ATOM 222 O CYS A 14 4.971 -5.277 -0.162 1.00 0.00 O ATOM 223 CB CYS A 14 7.127 -7.902 -0.142 1.00 0.00 C ATOM 224 SG CYS A 14 8.172 -8.002 1.337 1.00 0.00 S ATOM 0 H CYS A 14 5.515 -7.975 -1.941 1.00 0.00 H new ATOM 0 HA CYS A 14 5.270 -8.233 0.910 1.00 0.00 H new ATOM 0 HB2 CYS A 14 7.195 -8.849 -0.678 1.00 0.00 H new ATOM 0 HB3 CYS A 14 7.533 -7.134 -0.800 1.00 0.00 H new ATOM 0 HG CYS A 14 9.395 -8.270 0.987 1.00 0.00 H new ATOM 229 N GLY A 15 5.796 -5.841 1.847 1.00 0.00 N ATOM 230 CA GLY A 15 5.710 -4.508 2.451 1.00 0.00 C ATOM 231 C GLY A 15 6.880 -4.226 3.395 1.00 0.00 C ATOM 232 O GLY A 15 7.212 -5.056 4.242 1.00 0.00 O ATOM 0 H GLY A 15 6.170 -6.543 2.486 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.691 -3.755 1.664 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.773 -4.419 3.000 1.00 0.00 H new ATOM 236 N SER A 16 7.474 -3.034 3.282 1.00 0.00 N ATOM 237 CA SER A 16 8.654 -2.580 4.045 1.00 0.00 C ATOM 238 C SER A 16 8.489 -2.614 5.575 1.00 0.00 C ATOM 239 O SER A 16 9.475 -2.742 6.301 1.00 0.00 O ATOM 240 CB SER A 16 9.012 -1.152 3.606 1.00 0.00 C ATOM 241 OG SER A 16 9.338 -1.126 2.226 1.00 0.00 O ATOM 0 H SER A 16 7.136 -2.325 2.631 1.00 0.00 H new ATOM 0 HA SER A 16 9.450 -3.289 3.819 1.00 0.00 H new ATOM 0 HB2 SER A 16 8.173 -0.484 3.801 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.854 -0.785 4.192 1.00 0.00 H new ATOM 0 HG SER A 16 9.562 -0.210 1.960 1.00 0.00 H new ATOM 247 N ASP A 17 7.252 -2.545 6.076 1.00 0.00 N ATOM 248 CA ASP A 17 6.895 -2.626 7.503 1.00 0.00 C ATOM 249 C ASP A 17 6.780 -4.073 8.041 1.00 0.00 C ATOM 250 O ASP A 17 6.582 -4.270 9.243 1.00 0.00 O ATOM 251 CB ASP A 17 5.586 -1.845 7.728 1.00 0.00 C ATOM 252 CG ASP A 17 5.827 -0.327 7.839 1.00 0.00 C ATOM 253 OD1 ASP A 17 6.327 0.296 6.873 1.00 0.00 O ATOM 254 OD2 ASP A 17 5.509 0.255 8.905 1.00 0.00 O ATOM 0 H ASP A 17 6.435 -2.426 5.477 1.00 0.00 H new ATOM 0 HA ASP A 17 7.711 -2.180 8.072 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.900 -2.043 6.904 1.00 0.00 H new ATOM 0 HB3 ASP A 17 5.103 -2.202 8.638 1.00 0.00 H new ATOM 259 N GLY A 18 6.913 -5.092 7.182 1.00 0.00 N ATOM 260 CA GLY A 18 6.849 -6.518 7.536 1.00 0.00 C ATOM 261 C GLY A 18 5.462 -7.151 7.358 1.00 0.00 C ATOM 262 O GLY A 18 5.175 -8.181 7.975 1.00 0.00 O ATOM 0 H GLY A 18 7.074 -4.942 6.186 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.566 -7.065 6.924 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.159 -6.637 8.574 1.00 0.00 H new ATOM 266 N ARG A 19 4.591 -6.530 6.546 1.00 0.00 N ATOM 267 CA ARG A 19 3.176 -6.900 6.339 1.00 0.00 C ATOM 268 C ARG A 19 2.862 -7.231 4.870 1.00 0.00 C ATOM 269 O ARG A 19 3.729 -7.122 4.000 1.00 0.00 O ATOM 270 CB ARG A 19 2.246 -5.792 6.886 1.00 0.00 C ATOM 271 CG ARG A 19 2.685 -5.185 8.233 1.00 0.00 C ATOM 272 CD ARG A 19 1.498 -4.518 8.942 1.00 0.00 C ATOM 273 NE ARG A 19 1.916 -3.805 10.164 1.00 0.00 N ATOM 274 CZ ARG A 19 1.130 -3.314 11.108 1.00 0.00 C ATOM 275 NH1 ARG A 19 -0.167 -3.456 11.076 1.00 0.00 N ATOM 276 NH2 ARG A 19 1.633 -2.660 12.116 1.00 0.00 N ATOM 0 H ARG A 19 4.863 -5.720 5.990 1.00 0.00 H new ATOM 0 HA ARG A 19 2.990 -7.816 6.901 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.183 -4.993 6.147 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.243 -6.202 6.998 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.103 -5.965 8.869 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.474 -4.452 8.067 1.00 0.00 H new ATOM 0 HD2 ARG A 19 1.015 -3.818 8.260 1.00 0.00 H new ATOM 0 HD3 ARG A 19 0.757 -5.275 9.199 1.00 0.00 H new ATOM 0 HE ARG A 19 2.919 -3.677 10.295 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.606 -3.959 10.305 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.742 -3.064 11.822 1.00 0.00 H new ATOM 0 HH21 ARG A 19 2.641 -2.523 12.183 1.00 0.00 H new ATOM 0 HH22 ARG A 19 1.018 -2.285 12.839 1.00 0.00 H new ATOM 290 N THR A 20 1.614 -7.613 4.595 1.00 0.00 N ATOM 291 CA THR A 20 1.091 -7.986 3.265 1.00 0.00 C ATOM 292 C THR A 20 -0.187 -7.195 2.962 1.00 0.00 C ATOM 293 O THR A 20 -1.006 -6.966 3.856 1.00 0.00 O ATOM 294 CB THR A 20 0.806 -9.501 3.208 1.00 0.00 C ATOM 295 OG1 THR A 20 1.947 -10.240 3.601 1.00 0.00 O ATOM 296 CG2 THR A 20 0.418 -9.999 1.813 1.00 0.00 C ATOM 0 H THR A 20 0.901 -7.676 5.322 1.00 0.00 H new ATOM 0 HA THR A 20 1.842 -7.745 2.512 1.00 0.00 H new ATOM 0 HB THR A 20 -0.033 -9.654 3.886 1.00 0.00 H new ATOM 0 HG1 THR A 20 1.746 -11.198 3.560 1.00 0.00 H new ATOM 0 HG21 THR A 20 0.232 -11.072 1.848 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.484 -9.485 1.481 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.230 -9.794 1.115 1.00 0.00 H new ATOM 304 N TYR A 21 -0.368 -6.790 1.701 1.00 0.00 N ATOM 305 CA TYR A 21 -1.476 -5.943 1.234 1.00 0.00 C ATOM 306 C TYR A 21 -2.074 -6.466 -0.071 1.00 0.00 C ATOM 307 O TYR A 21 -1.402 -7.170 -0.826 1.00 0.00 O ATOM 308 CB TYR A 21 -0.967 -4.503 1.054 1.00 0.00 C ATOM 309 CG TYR A 21 -0.369 -3.878 2.303 1.00 0.00 C ATOM 310 CD1 TYR A 21 -1.204 -3.241 3.242 1.00 0.00 C ATOM 311 CD2 TYR A 21 1.021 -3.958 2.538 1.00 0.00 C ATOM 312 CE1 TYR A 21 -0.657 -2.707 4.425 1.00 0.00 C ATOM 313 CE2 TYR A 21 1.569 -3.429 3.723 1.00 0.00 C ATOM 314 CZ TYR A 21 0.726 -2.810 4.675 1.00 0.00 C ATOM 315 OH TYR A 21 1.237 -2.327 5.841 1.00 0.00 O ATOM 0 H TYR A 21 0.272 -7.050 0.951 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.269 -5.964 1.982 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.215 -4.494 0.265 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.794 -3.880 0.713 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.265 -3.162 3.055 1.00 0.00 H new ATOM 0 HD2 TYR A 21 1.665 -4.426 1.808 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.299 -2.217 5.142 1.00 0.00 H new ATOM 0 HE2 TYR A 21 2.632 -3.496 3.904 1.00 0.00 H new ATOM 0 HH TYR A 21 2.205 -2.476 5.860 1.00 0.00 H new ATOM 325 N ALA A 22 -3.341 -6.127 -0.335 1.00 0.00 N ATOM 326 CA ALA A 22 -4.116 -6.759 -1.404 1.00 0.00 C ATOM 327 C ALA A 22 -3.509 -6.540 -2.807 1.00 0.00 C ATOM 328 O ALA A 22 -3.503 -7.457 -3.633 1.00 0.00 O ATOM 329 CB ALA A 22 -5.571 -6.276 -1.335 1.00 0.00 C ATOM 0 H ALA A 22 -3.853 -5.413 0.183 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.085 -7.836 -1.242 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -6.149 -6.746 -2.131 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.998 -6.545 -0.369 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -5.601 -5.193 -1.456 1.00 0.00 H new ATOM 335 N ASN A 23 -2.979 -5.333 -3.052 1.00 0.00 N ATOM 336 CA ASN A 23 -2.113 -4.980 -4.182 1.00 0.00 C ATOM 337 C ASN A 23 -1.128 -3.842 -3.821 1.00 0.00 C ATOM 338 O ASN A 23 -1.116 -3.332 -2.700 1.00 0.00 O ATOM 339 CB ASN A 23 -2.993 -4.673 -5.410 1.00 0.00 C ATOM 340 CG ASN A 23 -4.096 -3.676 -5.119 1.00 0.00 C ATOM 341 OD1 ASN A 23 -3.855 -2.522 -4.799 1.00 0.00 O ATOM 342 ND2 ASN A 23 -5.331 -4.105 -5.224 1.00 0.00 N ATOM 0 H ASN A 23 -3.152 -4.539 -2.436 1.00 0.00 H new ATOM 0 HA ASN A 23 -1.473 -5.826 -4.434 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -2.364 -4.286 -6.212 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -3.437 -5.600 -5.772 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.108 -3.472 -5.037 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.514 -5.072 -5.492 1.00 0.00 H new ATOM 349 N SER A 24 -0.277 -3.442 -4.767 1.00 0.00 N ATOM 350 CA SER A 24 0.684 -2.336 -4.607 1.00 0.00 C ATOM 351 C SER A 24 0.022 -0.961 -4.438 1.00 0.00 C ATOM 352 O SER A 24 0.510 -0.129 -3.671 1.00 0.00 O ATOM 353 CB SER A 24 1.630 -2.314 -5.814 1.00 0.00 C ATOM 354 OG SER A 24 0.887 -2.326 -7.026 1.00 0.00 O ATOM 0 H SER A 24 -0.231 -3.883 -5.686 1.00 0.00 H new ATOM 0 HA SER A 24 1.232 -2.523 -3.684 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.259 -1.425 -5.775 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.295 -3.177 -5.779 1.00 0.00 H new ATOM 0 HG SER A 24 1.503 -2.310 -7.788 1.00 0.00 H new ATOM 360 N CYS A 25 -1.112 -0.728 -5.107 1.00 0.00 N ATOM 361 CA CYS A 25 -1.868 0.526 -5.031 1.00 0.00 C ATOM 362 C CYS A 25 -2.389 0.782 -3.613 1.00 0.00 C ATOM 363 O CYS A 25 -2.127 1.836 -3.026 1.00 0.00 O ATOM 364 CB CYS A 25 -3.022 0.475 -6.037 1.00 0.00 C ATOM 365 SG CYS A 25 -3.919 2.034 -6.279 1.00 0.00 S ATOM 0 H CYS A 25 -1.537 -1.417 -5.727 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.205 1.354 -5.280 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.627 0.150 -7.000 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.732 -0.285 -5.711 1.00 0.00 H new ATOM 370 N ILE A 26 -3.113 -0.195 -3.052 1.00 0.00 N ATOM 371 CA ILE A 26 -3.683 -0.067 -1.703 1.00 0.00 C ATOM 372 C ILE A 26 -2.602 0.174 -0.638 1.00 0.00 C ATOM 373 O ILE A 26 -2.810 0.991 0.255 1.00 0.00 O ATOM 374 CB ILE A 26 -4.636 -1.238 -1.348 1.00 0.00 C ATOM 375 CG1 ILE A 26 -5.603 -0.884 -0.195 1.00 0.00 C ATOM 376 CG2 ILE A 26 -3.899 -2.520 -0.953 1.00 0.00 C ATOM 377 CD1 ILE A 26 -6.569 0.268 -0.496 1.00 0.00 C ATOM 0 H ILE A 26 -3.318 -1.083 -3.510 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.306 0.828 -1.709 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.194 -1.412 -2.268 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -6.185 -1.771 0.058 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.016 -0.626 0.686 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.624 -3.299 -0.717 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.270 -2.848 -1.781 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.277 -2.327 -0.079 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.207 0.444 0.370 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.000 1.171 -0.717 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.187 0.009 -1.356 1.00 0.00 H new ATOM 389 N ALA A 27 -1.424 -0.453 -0.759 1.00 0.00 N ATOM 390 CA ALA A 27 -0.297 -0.235 0.152 1.00 0.00 C ATOM 391 C ALA A 27 0.239 1.212 0.110 1.00 0.00 C ATOM 392 O ALA A 27 0.480 1.812 1.163 1.00 0.00 O ATOM 393 CB ALA A 27 0.795 -1.249 -0.185 1.00 0.00 C ATOM 0 H ALA A 27 -1.227 -1.129 -1.497 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.642 -0.382 1.176 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.645 -1.104 0.482 1.00 0.00 H new ATOM 0 HB2 ALA A 27 0.404 -2.259 -0.061 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.116 -1.108 -1.217 1.00 0.00 H new ATOM 399 N ARG A 28 0.370 1.804 -1.088 1.00 0.00 N ATOM 400 CA ARG A 28 0.743 3.220 -1.268 1.00 0.00 C ATOM 401 C ARG A 28 -0.296 4.174 -0.673 1.00 0.00 C ATOM 402 O ARG A 28 0.091 5.143 -0.017 1.00 0.00 O ATOM 403 CB ARG A 28 1.019 3.503 -2.758 1.00 0.00 C ATOM 404 CG ARG A 28 1.483 4.937 -3.092 1.00 0.00 C ATOM 405 CD ARG A 28 2.826 5.352 -2.467 1.00 0.00 C ATOM 406 NE ARG A 28 2.689 5.772 -1.057 1.00 0.00 N ATOM 407 CZ ARG A 28 3.654 6.031 -0.196 1.00 0.00 C ATOM 408 NH1 ARG A 28 4.911 5.973 -0.530 1.00 0.00 N ATOM 409 NH2 ARG A 28 3.362 6.362 1.029 1.00 0.00 N ATOM 0 H ARG A 28 0.219 1.311 -1.968 1.00 0.00 H new ATOM 0 HA ARG A 28 1.661 3.407 -0.712 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.779 2.804 -3.107 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.111 3.294 -3.323 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.559 5.034 -4.175 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.715 5.637 -2.762 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.524 4.517 -2.528 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.255 6.170 -3.046 1.00 0.00 H new ATOM 0 HE ARG A 28 1.736 5.874 -0.708 1.00 0.00 H new ATOM 0 HH11 ARG A 28 5.174 5.721 -1.483 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.632 6.179 0.161 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.387 6.421 1.323 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.108 6.562 1.695 1.00 0.00 H new ATOM 423 N CYS A 29 -1.590 3.899 -0.859 1.00 0.00 N ATOM 424 CA CYS A 29 -2.670 4.672 -0.234 1.00 0.00 C ATOM 425 C CYS A 29 -2.670 4.538 1.307 1.00 0.00 C ATOM 426 O CYS A 29 -2.883 5.520 2.021 1.00 0.00 O ATOM 427 CB CYS A 29 -4.022 4.242 -0.823 1.00 0.00 C ATOM 428 SG CYS A 29 -5.350 5.454 -0.560 1.00 0.00 S ATOM 0 H CYS A 29 -1.920 3.134 -1.447 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.500 5.726 -0.455 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.905 4.071 -1.893 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.316 3.291 -0.379 1.00 0.00 H new ATOM 433 N ASN A 30 -2.404 3.330 1.823 1.00 0.00 N ATOM 434 CA ASN A 30 -2.331 3.004 3.250 1.00 0.00 C ATOM 435 C ASN A 30 -1.181 3.744 3.966 1.00 0.00 C ATOM 436 O ASN A 30 -1.421 4.398 4.985 1.00 0.00 O ATOM 437 CB ASN A 30 -2.215 1.474 3.396 1.00 0.00 C ATOM 438 CG ASN A 30 -2.241 1.018 4.846 1.00 0.00 C ATOM 439 OD1 ASN A 30 -1.258 1.095 5.568 1.00 0.00 O ATOM 440 ND2 ASN A 30 -3.360 0.515 5.318 1.00 0.00 N ATOM 0 H ASN A 30 -2.226 2.520 1.230 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.242 3.348 3.741 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.034 0.999 2.856 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.288 1.138 2.931 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -3.406 0.191 6.284 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -4.182 0.449 4.718 1.00 0.00 H new ATOM 447 N GLY A 31 0.049 3.657 3.440 1.00 0.00 N ATOM 448 CA GLY A 31 1.225 4.330 4.014 1.00 0.00 C ATOM 449 C GLY A 31 2.591 3.653 3.819 1.00 0.00 C ATOM 450 O GLY A 31 3.521 3.983 4.557 1.00 0.00 O ATOM 0 H GLY A 31 0.258 3.116 2.601 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.281 5.332 3.588 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.057 4.448 5.084 1.00 0.00 H new ATOM 454 N VAL A 32 2.747 2.720 2.868 1.00 0.00 N ATOM 455 CA VAL A 32 3.981 1.954 2.626 1.00 0.00 C ATOM 456 C VAL A 32 4.422 2.124 1.171 1.00 0.00 C ATOM 457 O VAL A 32 3.611 2.213 0.249 1.00 0.00 O ATOM 458 CB VAL A 32 3.800 0.459 2.966 1.00 0.00 C ATOM 459 CG1 VAL A 32 5.131 -0.307 2.975 1.00 0.00 C ATOM 460 CG2 VAL A 32 3.161 0.251 4.346 1.00 0.00 C ATOM 0 H VAL A 32 1.995 2.469 2.226 1.00 0.00 H new ATOM 0 HA VAL A 32 4.756 2.346 3.284 1.00 0.00 H new ATOM 0 HB VAL A 32 3.149 0.076 2.180 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.947 -1.353 3.220 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.596 -0.241 1.991 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.796 0.128 3.721 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.054 -0.816 4.540 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.795 0.697 5.112 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.179 0.724 4.367 1.00 0.00 H new ATOM 470 N SER A 33 5.732 2.165 0.980 1.00 0.00 N ATOM 471 CA SER A 33 6.408 2.341 -0.315 1.00 0.00 C ATOM 472 C SER A 33 6.670 0.992 -0.995 1.00 0.00 C ATOM 473 O SER A 33 7.250 0.093 -0.385 1.00 0.00 O ATOM 474 CB SER A 33 7.736 3.084 -0.123 1.00 0.00 C ATOM 475 OG SER A 33 7.498 4.402 0.353 1.00 0.00 O ATOM 0 H SER A 33 6.391 2.073 1.753 1.00 0.00 H new ATOM 0 HA SER A 33 5.750 2.928 -0.955 1.00 0.00 H new ATOM 0 HB2 SER A 33 8.365 2.543 0.584 1.00 0.00 H new ATOM 0 HB3 SER A 33 8.279 3.123 -1.067 1.00 0.00 H new ATOM 0 HG SER A 33 8.353 4.866 0.473 1.00 0.00 H new ATOM 481 N ILE A 34 6.264 0.854 -2.265 1.00 0.00 N ATOM 482 CA ILE A 34 6.353 -0.403 -3.048 1.00 0.00 C ATOM 483 C ILE A 34 7.272 -0.266 -4.284 1.00 0.00 C ATOM 484 O ILE A 34 7.665 -1.258 -4.899 1.00 0.00 O ATOM 485 CB ILE A 34 4.929 -0.926 -3.394 1.00 0.00 C ATOM 486 CG1 ILE A 34 3.941 -0.875 -2.201 1.00 0.00 C ATOM 487 CG2 ILE A 34 4.942 -2.366 -3.944 1.00 0.00 C ATOM 488 CD1 ILE A 34 4.286 -1.803 -1.026 1.00 0.00 C ATOM 0 H ILE A 34 5.855 1.624 -2.794 1.00 0.00 H new ATOM 0 HA ILE A 34 6.833 -1.158 -2.426 1.00 0.00 H new ATOM 0 HB ILE A 34 4.581 -0.239 -4.166 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.894 0.150 -1.832 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.945 -1.129 -2.564 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.922 -2.679 -4.168 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.541 -2.403 -4.854 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.372 -3.036 -3.199 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.535 -1.693 -0.243 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.302 -2.837 -1.371 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.266 -1.538 -0.629 1.00 0.00 H new