USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 185 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 13 CYS SG : rot -20:sc= -1.77 USER MOD Set 1.2: A 16 CYS SG : rot -53:sc= -0.617 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -5.07! C(o=-7.4!,f=-8.4!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 153:sc= -0.154 (180deg=-0.844) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.0311 X(o=-0.031,f=-0.31) USER MOD Single : A 30 GLN : amide:sc= -0.0438 X(o=-0.044,f=-0.026) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -11.158 -3.765 -3.881 1.00 0.00 N ATOM 82 CA LYS A 9 -9.801 -3.500 -3.418 1.00 0.00 C ATOM 83 C LYS A 9 -9.811 -2.934 -2.002 1.00 0.00 C ATOM 84 O LYS A 9 -9.981 -1.734 -1.788 1.00 0.00 O ATOM 85 CB LYS A 9 -9.100 -2.522 -4.364 1.00 0.00 C ATOM 86 CG LYS A 9 -9.060 -2.995 -5.807 1.00 0.00 C ATOM 87 CD LYS A 9 -9.051 -1.825 -6.777 1.00 0.00 C ATOM 88 CE LYS A 9 -9.376 -2.273 -8.194 1.00 0.00 C ATOM 89 NZ LYS A 9 -9.003 -1.242 -9.201 1.00 0.00 N ATOM 0 HA LYS A 9 -9.255 -4.443 -3.410 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.609 -1.559 -4.320 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.080 -2.360 -4.015 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.172 -3.607 -5.966 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.924 -3.628 -6.007 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.777 -1.078 -6.455 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.072 -1.346 -6.761 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.847 -3.201 -8.412 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.442 -2.487 -8.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.240 -1.585 -10.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.526 -0.364 -9.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.981 -1.055 -9.145 1.00 0.00 H new ATOM 103 N PRO A 10 -9.622 -3.817 -1.010 1.00 0.00 N ATOM 104 CA PRO A 10 -9.603 -3.428 0.403 1.00 0.00 C ATOM 105 C PRO A 10 -8.366 -2.612 0.763 1.00 0.00 C ATOM 106 O PRO A 10 -8.208 -2.176 1.904 1.00 0.00 O ATOM 107 CB PRO A 10 -9.591 -4.770 1.140 1.00 0.00 C ATOM 108 CG PRO A 10 -8.987 -5.728 0.173 1.00 0.00 C ATOM 109 CD PRO A 10 -9.413 -5.264 -1.192 1.00 0.00 C ATOM 0 HA PRO A 10 -10.449 -2.791 0.662 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -9.006 -4.712 2.058 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.598 -5.075 1.423 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.901 -5.737 0.260 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.331 -6.744 0.364 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.649 -5.469 -1.943 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.324 -5.764 -1.520 1.00 0.00 H new ATOM 117 N TYR A 11 -7.492 -2.409 -0.216 1.00 0.00 N ATOM 118 CA TYR A 11 -6.267 -1.647 -0.002 1.00 0.00 C ATOM 119 C TYR A 11 -6.295 -0.340 -0.789 1.00 0.00 C ATOM 120 O TYR A 11 -6.377 -0.344 -2.017 1.00 0.00 O ATOM 121 CB TYR A 11 -5.048 -2.475 -0.410 1.00 0.00 C ATOM 122 CG TYR A 11 -4.984 -3.829 0.260 1.00 0.00 C ATOM 123 CD1 TYR A 11 -5.663 -4.920 -0.270 1.00 0.00 C ATOM 124 CD2 TYR A 11 -4.247 -4.018 1.422 1.00 0.00 C ATOM 125 CE1 TYR A 11 -5.609 -6.159 0.339 1.00 0.00 C ATOM 126 CE2 TYR A 11 -4.186 -5.254 2.036 1.00 0.00 C ATOM 127 CZ TYR A 11 -4.869 -6.321 1.491 1.00 0.00 C ATOM 128 OH TYR A 11 -4.811 -7.553 2.101 1.00 0.00 O ATOM 0 H TYR A 11 -7.609 -2.761 -1.166 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.197 -1.410 1.060 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.059 -2.614 -1.491 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.143 -1.917 -0.170 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.243 -4.797 -1.173 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -3.712 -3.184 1.853 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.144 -6.996 -0.085 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -3.607 -5.384 2.938 1.00 0.00 H new ATOM 0 HH TYR A 11 -4.247 -7.496 2.900 1.00 0.00 H new ATOM 138 N GLU A 12 -6.225 0.777 -0.071 1.00 0.00 N ATOM 139 CA GLU A 12 -6.241 2.092 -0.702 1.00 0.00 C ATOM 140 C GLU A 12 -5.033 2.917 -0.271 1.00 0.00 C ATOM 141 O GLU A 12 -4.661 2.929 0.903 1.00 0.00 O ATOM 142 CB GLU A 12 -7.532 2.834 -0.350 1.00 0.00 C ATOM 143 CG GLU A 12 -8.634 2.661 -1.381 1.00 0.00 C ATOM 144 CD GLU A 12 -10.020 2.691 -0.764 1.00 0.00 C ATOM 145 OE1 GLU A 12 -10.515 3.799 -0.470 1.00 0.00 O ATOM 146 OE2 GLU A 12 -10.608 1.605 -0.577 1.00 0.00 O ATOM 0 H GLU A 12 -6.157 0.798 0.947 1.00 0.00 H new ATOM 0 HA GLU A 12 -6.195 1.950 -1.782 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.892 2.481 0.617 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.312 3.896 -0.240 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.555 3.451 -2.128 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.493 1.714 -1.903 1.00 0.00 H new ATOM 153 N CYS A 13 -4.422 3.606 -1.229 1.00 0.00 N ATOM 154 CA CYS A 13 -3.255 4.434 -0.951 1.00 0.00 C ATOM 155 C CYS A 13 -3.615 5.585 -0.016 1.00 0.00 C ATOM 156 O CYS A 13 -4.518 6.372 -0.300 1.00 0.00 O ATOM 157 CB CYS A 13 -2.672 4.984 -2.254 1.00 0.00 C ATOM 158 SG CYS A 13 -0.982 5.646 -2.092 1.00 0.00 S ATOM 0 H CYS A 13 -4.716 3.607 -2.206 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.507 3.811 -0.461 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.670 4.191 -3.002 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.325 5.773 -2.627 1.00 0.00 H new ATOM 0 HG CYS A 13 -0.740 5.917 -0.844 1.00 0.00 H new ATOM 163 N THR A 14 -2.901 5.678 1.102 1.00 0.00 N ATOM 164 CA THR A 14 -3.144 6.731 2.079 1.00 0.00 C ATOM 165 C THR A 14 -2.418 8.015 1.697 1.00 0.00 C ATOM 166 O THR A 14 -2.087 8.832 2.556 1.00 0.00 O ATOM 167 CB THR A 14 -2.698 6.302 3.490 1.00 0.00 C ATOM 168 OG1 THR A 14 -1.340 5.849 3.457 1.00 0.00 O ATOM 169 CG2 THR A 14 -3.593 5.197 4.029 1.00 0.00 C ATOM 0 H THR A 14 -2.149 5.036 1.353 1.00 0.00 H new ATOM 0 HA THR A 14 -4.219 6.914 2.085 1.00 0.00 H new ATOM 0 HB THR A 14 -2.777 7.166 4.150 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.063 5.580 4.358 1.00 0.00 H new ATOM 0 HG21 THR A 14 -3.258 4.911 5.026 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.621 5.554 4.080 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.542 4.332 3.367 1.00 0.00 H new ATOM 177 N ASP A 15 -2.172 8.187 0.403 1.00 0.00 N ATOM 178 CA ASP A 15 -1.485 9.374 -0.094 1.00 0.00 C ATOM 179 C ASP A 15 -2.293 10.046 -1.200 1.00 0.00 C ATOM 180 O ASP A 15 -2.287 11.270 -1.331 1.00 0.00 O ATOM 181 CB ASP A 15 -0.095 9.004 -0.614 1.00 0.00 C ATOM 182 CG ASP A 15 0.973 9.121 0.457 1.00 0.00 C ATOM 183 OD1 ASP A 15 1.430 10.253 0.718 1.00 0.00 O ATOM 184 OD2 ASP A 15 1.350 8.079 1.033 1.00 0.00 O ATOM 0 H ASP A 15 -2.438 7.520 -0.321 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.380 10.076 0.733 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.113 7.983 -0.996 1.00 0.00 H new ATOM 0 HB3 ASP A 15 0.161 9.653 -1.451 1.00 0.00 H new ATOM 189 N CYS A 16 -2.986 9.237 -1.994 1.00 0.00 N ATOM 190 CA CYS A 16 -3.798 9.752 -3.090 1.00 0.00 C ATOM 191 C CYS A 16 -5.213 9.183 -3.034 1.00 0.00 C ATOM 192 O CYS A 16 -6.178 9.852 -3.398 1.00 0.00 O ATOM 193 CB CYS A 16 -3.153 9.412 -4.435 1.00 0.00 C ATOM 194 SG CYS A 16 -2.793 7.641 -4.659 1.00 0.00 S ATOM 0 H CYS A 16 -3.002 8.222 -1.899 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.857 10.835 -2.986 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.814 9.742 -5.237 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.225 9.976 -4.534 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.099 7.208 -3.649 1.00 0.00 H new ATOM 199 N GLY A 17 -5.327 7.940 -2.574 1.00 0.00 N ATOM 200 CA GLY A 17 -6.626 7.301 -2.478 1.00 0.00 C ATOM 201 C GLY A 17 -6.793 6.174 -3.478 1.00 0.00 C ATOM 202 O GLY A 17 -7.901 5.684 -3.694 1.00 0.00 O ATOM 0 H GLY A 17 -4.543 7.365 -2.266 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.762 6.911 -1.469 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.406 8.045 -2.640 1.00 0.00 H new ATOM 206 N LYS A 18 -5.689 5.761 -4.091 1.00 0.00 N ATOM 207 CA LYS A 18 -5.716 4.685 -5.075 1.00 0.00 C ATOM 208 C LYS A 18 -6.291 3.409 -4.469 1.00 0.00 C ATOM 209 O LYS A 18 -6.735 3.401 -3.322 1.00 0.00 O ATOM 210 CB LYS A 18 -4.307 4.419 -5.610 1.00 0.00 C ATOM 211 CG LYS A 18 -3.964 5.229 -6.848 1.00 0.00 C ATOM 212 CD LYS A 18 -2.650 4.777 -7.463 1.00 0.00 C ATOM 213 CE LYS A 18 -2.866 3.682 -8.496 1.00 0.00 C ATOM 214 NZ LYS A 18 -3.720 4.144 -9.625 1.00 0.00 N ATOM 0 H LYS A 18 -4.763 6.156 -3.924 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.357 4.996 -5.899 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.582 4.643 -4.827 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.209 3.358 -5.841 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.764 5.130 -7.582 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.900 6.285 -6.587 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.154 5.628 -7.931 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.986 4.413 -6.679 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.902 3.352 -8.882 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.331 2.819 -8.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.488 3.600 -10.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.721 4.001 -9.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.547 5.155 -9.800 1.00 0.00 H new ATOM 228 N ALA A 19 -6.277 2.332 -5.247 1.00 0.00 N ATOM 229 CA ALA A 19 -6.793 1.049 -4.785 1.00 0.00 C ATOM 230 C ALA A 19 -6.004 -0.109 -5.386 1.00 0.00 C ATOM 231 O ALA A 19 -5.509 -0.019 -6.510 1.00 0.00 O ATOM 232 CB ALA A 19 -8.269 0.919 -5.131 1.00 0.00 C ATOM 0 H ALA A 19 -5.914 2.322 -6.200 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.679 1.009 -3.702 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.641 -0.044 -4.780 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.828 1.722 -4.649 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.397 0.986 -6.211 1.00 0.00 H new ATOM 238 N PHE A 20 -5.889 -1.196 -4.630 1.00 0.00 N ATOM 239 CA PHE A 20 -5.157 -2.371 -5.088 1.00 0.00 C ATOM 240 C PHE A 20 -5.716 -3.641 -4.452 1.00 0.00 C ATOM 241 O PHE A 20 -5.670 -3.810 -3.234 1.00 0.00 O ATOM 242 CB PHE A 20 -3.670 -2.233 -4.757 1.00 0.00 C ATOM 243 CG PHE A 20 -3.065 -0.947 -5.241 1.00 0.00 C ATOM 244 CD1 PHE A 20 -3.235 0.227 -4.526 1.00 0.00 C ATOM 245 CD2 PHE A 20 -2.326 -0.911 -6.413 1.00 0.00 C ATOM 246 CE1 PHE A 20 -2.680 1.413 -4.968 1.00 0.00 C ATOM 247 CE2 PHE A 20 -1.768 0.271 -6.860 1.00 0.00 C ATOM 248 CZ PHE A 20 -1.946 1.435 -6.138 1.00 0.00 C ATOM 0 H PHE A 20 -6.293 -1.287 -3.698 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.276 -2.444 -6.169 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -3.538 -2.303 -3.677 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -3.128 -3.069 -5.199 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.809 0.215 -3.611 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.185 -1.817 -6.983 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.820 2.321 -4.400 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.193 0.285 -7.774 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.512 2.360 -6.487 1.00 0.00 H new ATOM 258 N GLY A 21 -6.244 -4.531 -5.286 1.00 0.00 N ATOM 259 CA GLY A 21 -6.805 -5.774 -4.788 1.00 0.00 C ATOM 260 C GLY A 21 -5.826 -6.548 -3.928 1.00 0.00 C ATOM 261 O GLY A 21 -6.220 -7.435 -3.170 1.00 0.00 O ATOM 0 H GLY A 21 -6.294 -4.414 -6.298 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.702 -5.557 -4.207 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.113 -6.394 -5.630 1.00 0.00 H new ATOM 265 N LEU A 22 -4.545 -6.215 -4.046 1.00 0.00 N ATOM 266 CA LEU A 22 -3.505 -6.886 -3.274 1.00 0.00 C ATOM 267 C LEU A 22 -2.864 -5.928 -2.276 1.00 0.00 C ATOM 268 O LEU A 22 -3.065 -4.716 -2.345 1.00 0.00 O ATOM 269 CB LEU A 22 -2.438 -7.458 -4.209 1.00 0.00 C ATOM 270 CG LEU A 22 -2.661 -8.893 -4.686 1.00 0.00 C ATOM 271 CD1 LEU A 22 -1.405 -9.438 -5.347 1.00 0.00 C ATOM 272 CD2 LEU A 22 -3.082 -9.781 -3.524 1.00 0.00 C ATOM 0 H LEU A 22 -4.202 -5.484 -4.669 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.968 -7.702 -2.719 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.367 -6.813 -5.085 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.475 -7.411 -3.700 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.463 -8.889 -5.425 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.583 -10.460 -5.680 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.147 -8.817 -6.205 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.583 -9.428 -4.631 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.237 -10.799 -3.881 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.302 -9.778 -2.763 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.010 -9.403 -3.094 1.00 0.00 H new ATOM 284 N LYS A 23 -2.088 -6.480 -1.349 1.00 0.00 N ATOM 285 CA LYS A 23 -1.413 -5.676 -0.337 1.00 0.00 C ATOM 286 C LYS A 23 -0.028 -5.251 -0.816 1.00 0.00 C ATOM 287 O LYS A 23 0.478 -4.199 -0.424 1.00 0.00 O ATOM 288 CB LYS A 23 -1.294 -6.460 0.971 1.00 0.00 C ATOM 289 CG LYS A 23 -0.421 -5.778 2.011 1.00 0.00 C ATOM 290 CD LYS A 23 -1.222 -4.806 2.860 1.00 0.00 C ATOM 291 CE LYS A 23 -0.338 -3.710 3.436 1.00 0.00 C ATOM 292 NZ LYS A 23 -1.140 -2.602 4.025 1.00 0.00 N ATOM 0 H LYS A 23 -1.911 -7.482 -1.278 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.009 -4.780 -0.163 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.290 -6.610 1.387 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.886 -7.448 0.757 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.038 -6.531 2.653 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.390 -5.246 1.514 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.011 -4.359 2.256 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.709 -5.346 3.672 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.313 -4.133 4.201 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.307 -3.314 2.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.501 -1.876 4.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.743 -2.181 3.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.737 -2.975 4.791 1.00 0.00 H new ATOM 306 N SER A 24 0.578 -6.074 -1.665 1.00 0.00 N ATOM 307 CA SER A 24 1.905 -5.784 -2.195 1.00 0.00 C ATOM 308 C SER A 24 1.823 -4.794 -3.354 1.00 0.00 C ATOM 309 O SER A 24 2.732 -3.992 -3.563 1.00 0.00 O ATOM 310 CB SER A 24 2.586 -7.073 -2.658 1.00 0.00 C ATOM 311 OG SER A 24 3.765 -6.792 -3.392 1.00 0.00 O ATOM 0 H SER A 24 0.171 -6.947 -2.001 1.00 0.00 H new ATOM 0 HA SER A 24 2.497 -5.335 -1.397 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.831 -7.690 -1.793 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.898 -7.650 -3.276 1.00 0.00 H new ATOM 0 HG SER A 24 4.182 -7.632 -3.675 1.00 0.00 H new ATOM 317 N GLN A 25 0.727 -4.859 -4.102 1.00 0.00 N ATOM 318 CA GLN A 25 0.526 -3.970 -5.241 1.00 0.00 C ATOM 319 C GLN A 25 0.480 -2.513 -4.792 1.00 0.00 C ATOM 320 O GLN A 25 0.862 -1.610 -5.537 1.00 0.00 O ATOM 321 CB GLN A 25 -0.766 -4.331 -5.975 1.00 0.00 C ATOM 322 CG GLN A 25 -0.609 -5.486 -6.951 1.00 0.00 C ATOM 323 CD GLN A 25 -1.558 -5.388 -8.129 1.00 0.00 C ATOM 324 OE1 GLN A 25 -1.652 -4.346 -8.780 1.00 0.00 O ATOM 325 NE2 GLN A 25 -2.267 -6.475 -8.411 1.00 0.00 N ATOM 0 H GLN A 25 -0.035 -5.517 -3.941 1.00 0.00 H new ATOM 0 HA GLN A 25 1.369 -4.095 -5.921 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.531 -4.587 -5.242 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.124 -3.455 -6.516 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.417 -5.510 -7.317 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.783 -6.426 -6.427 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.157 -7.316 -7.845 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -2.921 -6.468 -9.194 1.00 0.00 H new ATOM 334 N LEU A 26 0.008 -2.291 -3.570 1.00 0.00 N ATOM 335 CA LEU A 26 -0.089 -0.943 -3.021 1.00 0.00 C ATOM 336 C LEU A 26 1.264 -0.469 -2.497 1.00 0.00 C ATOM 337 O LEU A 26 1.733 0.612 -2.852 1.00 0.00 O ATOM 338 CB LEU A 26 -1.126 -0.902 -1.897 1.00 0.00 C ATOM 339 CG LEU A 26 -1.141 0.367 -1.043 1.00 0.00 C ATOM 340 CD1 LEU A 26 -1.522 1.573 -1.887 1.00 0.00 C ATOM 341 CD2 LEU A 26 -2.098 0.209 0.129 1.00 0.00 C ATOM 0 H LEU A 26 -0.313 -3.027 -2.941 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.403 -0.273 -3.822 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.115 -1.031 -2.337 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.955 -1.755 -1.241 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.138 0.529 -0.648 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.528 2.467 -1.263 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.798 1.697 -2.692 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.514 1.421 -2.312 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.096 1.121 0.726 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.104 0.023 -0.246 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.780 -0.630 0.748 1.00 0.00 H new ATOM 353 N ILE A 27 1.885 -1.287 -1.654 1.00 0.00 N ATOM 354 CA ILE A 27 3.185 -0.953 -1.085 1.00 0.00 C ATOM 355 C ILE A 27 4.147 -0.464 -2.162 1.00 0.00 C ATOM 356 O ILE A 27 4.873 0.511 -1.964 1.00 0.00 O ATOM 357 CB ILE A 27 3.811 -2.161 -0.364 1.00 0.00 C ATOM 358 CG1 ILE A 27 2.879 -2.661 0.742 1.00 0.00 C ATOM 359 CG2 ILE A 27 5.170 -1.789 0.210 1.00 0.00 C ATOM 360 CD1 ILE A 27 3.188 -4.069 1.201 1.00 0.00 C ATOM 0 H ILE A 27 1.509 -2.185 -1.350 1.00 0.00 H new ATOM 0 HA ILE A 27 3.017 -0.155 -0.361 1.00 0.00 H new ATOM 0 HB ILE A 27 3.951 -2.965 -1.087 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.946 -1.986 1.595 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.850 -2.621 0.385 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.600 -2.653 0.717 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.832 -1.475 -0.597 1.00 0.00 H new ATOM 0 HG23 ILE A 27 5.053 -0.972 0.922 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.489 -4.358 1.986 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.093 -4.755 0.359 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.206 -4.110 1.589 1.00 0.00 H new ATOM 372 N ILE A 28 4.146 -1.145 -3.303 1.00 0.00 N ATOM 373 CA ILE A 28 5.017 -0.778 -4.413 1.00 0.00 C ATOM 374 C ILE A 28 4.642 0.588 -4.976 1.00 0.00 C ATOM 375 O ILE A 28 5.509 1.366 -5.376 1.00 0.00 O ATOM 376 CB ILE A 28 4.957 -1.821 -5.544 1.00 0.00 C ATOM 377 CG1 ILE A 28 5.454 -3.179 -5.041 1.00 0.00 C ATOM 378 CG2 ILE A 28 5.781 -1.358 -6.736 1.00 0.00 C ATOM 379 CD1 ILE A 28 4.910 -4.350 -5.829 1.00 0.00 C ATOM 0 H ILE A 28 3.552 -1.954 -3.483 1.00 0.00 H new ATOM 0 HA ILE A 28 6.033 -0.740 -4.019 1.00 0.00 H new ATOM 0 HB ILE A 28 3.921 -1.930 -5.864 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.543 -3.197 -5.084 1.00 0.00 H new ATOM 0 HG13 ILE A 28 5.174 -3.294 -3.994 1.00 0.00 H new ATOM 0 HG21 ILE A 28 5.729 -2.106 -7.527 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.387 -0.411 -7.105 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.819 -1.225 -6.431 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.304 -5.280 -5.418 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.822 -4.357 -5.766 1.00 0.00 H new ATOM 0 HD13 ILE A 28 5.212 -4.258 -6.872 1.00 0.00 H new ATOM 391 N HIS A 29 3.344 0.876 -5.004 1.00 0.00 N ATOM 392 CA HIS A 29 2.854 2.150 -5.517 1.00 0.00 C ATOM 393 C HIS A 29 3.249 3.296 -4.591 1.00 0.00 C ATOM 394 O HIS A 29 3.813 4.297 -5.033 1.00 0.00 O ATOM 395 CB HIS A 29 1.334 2.109 -5.677 1.00 0.00 C ATOM 396 CG HIS A 29 0.701 3.465 -5.733 1.00 0.00 C ATOM 397 ND1 HIS A 29 0.774 4.285 -6.839 1.00 0.00 N ATOM 398 CD2 HIS A 29 -0.022 4.142 -4.811 1.00 0.00 C ATOM 399 CE1 HIS A 29 0.125 5.409 -6.594 1.00 0.00 C ATOM 400 NE2 HIS A 29 -0.368 5.348 -5.370 1.00 0.00 N ATOM 0 H HIS A 29 2.613 0.244 -4.677 1.00 0.00 H new ATOM 0 HA HIS A 29 3.310 2.320 -6.492 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.087 1.564 -6.588 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.904 1.551 -4.845 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.279 3.798 -3.820 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.016 6.237 -7.278 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -0.916 6.078 -4.914 1.00 0.00 H new ATOM 408 N GLN A 30 2.948 3.143 -3.305 1.00 0.00 N ATOM 409 CA GLN A 30 3.270 4.166 -2.318 1.00 0.00 C ATOM 410 C GLN A 30 4.698 4.669 -2.502 1.00 0.00 C ATOM 411 O GLN A 30 5.030 5.784 -2.101 1.00 0.00 O ATOM 412 CB GLN A 30 3.089 3.614 -0.903 1.00 0.00 C ATOM 413 CG GLN A 30 1.635 3.401 -0.515 1.00 0.00 C ATOM 414 CD GLN A 30 1.421 3.430 0.986 1.00 0.00 C ATOM 415 OE1 GLN A 30 1.656 4.448 1.638 1.00 0.00 O ATOM 416 NE2 GLN A 30 0.973 2.311 1.542 1.00 0.00 N ATOM 0 H GLN A 30 2.482 2.320 -2.923 1.00 0.00 H new ATOM 0 HA GLN A 30 2.588 5.004 -2.463 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.621 2.666 -0.821 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.549 4.301 -0.192 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.022 4.173 -0.981 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.295 2.443 -0.908 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.792 1.491 0.963 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.810 2.271 2.548 1.00 0.00 H new ATOM 425 N ARG A 31 5.539 3.838 -3.109 1.00 0.00 N ATOM 426 CA ARG A 31 6.932 4.198 -3.344 1.00 0.00 C ATOM 427 C ARG A 31 7.031 5.490 -4.150 1.00 0.00 C ATOM 428 O ARG A 31 7.898 6.328 -3.897 1.00 0.00 O ATOM 429 CB ARG A 31 7.656 3.069 -4.080 1.00 0.00 C ATOM 430 CG ARG A 31 7.673 1.756 -3.315 1.00 0.00 C ATOM 431 CD ARG A 31 8.776 0.835 -3.813 1.00 0.00 C ATOM 432 NE ARG A 31 10.058 1.122 -3.175 1.00 0.00 N ATOM 433 CZ ARG A 31 11.041 0.235 -3.070 1.00 0.00 C ATOM 434 NH1 ARG A 31 10.890 -0.988 -3.557 1.00 0.00 N ATOM 435 NH2 ARG A 31 12.179 0.572 -2.476 1.00 0.00 N ATOM 0 H ARG A 31 5.280 2.911 -3.447 1.00 0.00 H new ATOM 0 HA ARG A 31 7.408 4.356 -2.376 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.177 2.911 -5.046 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.682 3.377 -4.280 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.815 1.954 -2.253 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.708 1.260 -3.420 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.498 -0.201 -3.619 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.877 0.941 -4.893 1.00 0.00 H new ATOM 0 HE ARG A 31 10.207 2.054 -2.789 1.00 0.00 H new ATOM 0 HH11 ARG A 31 10.017 -1.251 -4.014 1.00 0.00 H new ATOM 0 HH12 ARG A 31 11.647 -1.667 -3.475 1.00 0.00 H new ATOM 0 HH21 ARG A 31 12.299 1.513 -2.100 1.00 0.00 H new ATOM 0 HH22 ARG A 31 12.934 -0.110 -2.396 1.00 0.00 H new