USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 212 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 -170:sc= -0.443 USER MOD Set 1.2: A 16 CYS SG : rot 151:sc= -0.292 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -0.235 K(o=-11,f=-19!) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -9.68! C(o=-11!,f=-10!) USER MOD Single : A 9 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0325) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0244) 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= -0.332 K(o=-0.33,f=-0.99) USER MOD Single : A 34 THR OG1 : rot -36:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 83 N LYS A 9 -12.898 2.098 7.518 1.00 0.00 N ATOM 84 CA LYS A 9 -11.617 2.674 7.126 1.00 0.00 C ATOM 85 C LYS A 9 -11.819 3.858 6.185 1.00 0.00 C ATOM 86 O LYS A 9 -11.950 3.702 4.971 1.00 0.00 O ATOM 87 CB LYS A 9 -10.743 1.616 6.450 1.00 0.00 C ATOM 88 CG LYS A 9 -10.363 0.465 7.366 1.00 0.00 C ATOM 89 CD LYS A 9 -9.472 -0.541 6.657 1.00 0.00 C ATOM 90 CE LYS A 9 -9.288 -1.803 7.486 1.00 0.00 C ATOM 91 NZ LYS A 9 -8.602 -1.523 8.778 1.00 0.00 N ATOM 0 HA LYS A 9 -11.116 3.028 8.027 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.272 1.220 5.583 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.834 2.090 6.080 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.848 0.853 8.245 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.266 -0.033 7.720 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.908 -0.799 5.692 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.500 -0.090 6.457 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.261 -2.254 7.682 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.708 -2.530 6.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.420 -2.418 9.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.700 -1.039 8.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.207 -0.916 9.368 1.00 0.00 H new ATOM 105 N PRO A 10 -11.844 5.072 6.757 1.00 0.00 N ATOM 106 CA PRO A 10 -12.027 6.306 5.987 1.00 0.00 C ATOM 107 C PRO A 10 -10.817 6.632 5.118 1.00 0.00 C ATOM 108 O PRO A 10 -10.961 7.096 3.986 1.00 0.00 O ATOM 109 CB PRO A 10 -12.212 7.374 7.068 1.00 0.00 C ATOM 110 CG PRO A 10 -11.519 6.824 8.266 1.00 0.00 C ATOM 111 CD PRO A 10 -11.694 5.332 8.198 1.00 0.00 C ATOM 0 HA PRO A 10 -12.864 6.233 5.293 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -11.778 8.326 6.762 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -13.268 7.555 7.270 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.463 7.093 8.264 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.948 7.226 9.184 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -10.834 4.807 8.614 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.569 5.004 8.759 1.00 0.00 H new ATOM 119 N TYR A 11 -9.627 6.386 5.653 1.00 0.00 N ATOM 120 CA TYR A 11 -8.392 6.655 4.926 1.00 0.00 C ATOM 121 C TYR A 11 -8.173 5.624 3.823 1.00 0.00 C ATOM 122 O TYR A 11 -7.724 4.507 4.082 1.00 0.00 O ATOM 123 CB TYR A 11 -7.200 6.653 5.885 1.00 0.00 C ATOM 124 CG TYR A 11 -7.416 7.499 7.120 1.00 0.00 C ATOM 125 CD1 TYR A 11 -8.080 6.987 8.229 1.00 0.00 C ATOM 126 CD2 TYR A 11 -6.957 8.809 7.179 1.00 0.00 C ATOM 127 CE1 TYR A 11 -8.280 7.755 9.359 1.00 0.00 C ATOM 128 CE2 TYR A 11 -7.152 9.584 8.306 1.00 0.00 C ATOM 129 CZ TYR A 11 -7.813 9.053 9.393 1.00 0.00 C ATOM 130 OH TYR A 11 -8.010 9.822 10.517 1.00 0.00 O ATOM 0 H TYR A 11 -9.491 6.001 6.588 1.00 0.00 H new ATOM 0 HA TYR A 11 -8.479 7.639 4.466 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -6.991 5.627 6.189 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.318 7.015 5.356 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -8.446 5.971 8.206 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.439 9.229 6.329 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.799 7.342 10.211 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.788 10.601 8.335 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.620 10.710 10.378 1.00 0.00 H new ATOM 140 N VAL A 12 -8.492 6.008 2.591 1.00 0.00 N ATOM 141 CA VAL A 12 -8.329 5.119 1.447 1.00 0.00 C ATOM 142 C VAL A 12 -7.240 5.625 0.509 1.00 0.00 C ATOM 143 O VAL A 12 -7.147 6.822 0.236 1.00 0.00 O ATOM 144 CB VAL A 12 -9.644 4.973 0.658 1.00 0.00 C ATOM 145 CG1 VAL A 12 -9.434 4.107 -0.574 1.00 0.00 C ATOM 146 CG2 VAL A 12 -10.736 4.396 1.546 1.00 0.00 C ATOM 0 H VAL A 12 -8.865 6.929 2.360 1.00 0.00 H new ATOM 0 HA VAL A 12 -8.041 4.145 1.842 1.00 0.00 H new ATOM 0 HB VAL A 12 -9.961 5.962 0.327 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -10.374 4.015 -1.119 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -8.685 4.567 -1.218 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -9.093 3.118 -0.269 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -11.658 4.300 0.973 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -10.430 3.415 1.908 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -10.904 5.060 2.394 1.00 0.00 H new ATOM 156 N CYS A 13 -6.416 4.706 0.017 1.00 0.00 N ATOM 157 CA CYS A 13 -5.332 5.057 -0.892 1.00 0.00 C ATOM 158 C CYS A 13 -5.869 5.364 -2.287 1.00 0.00 C ATOM 159 O CYS A 13 -6.704 4.632 -2.816 1.00 0.00 O ATOM 160 CB CYS A 13 -4.311 3.920 -0.965 1.00 0.00 C ATOM 161 SG CYS A 13 -2.651 4.444 -1.504 1.00 0.00 S ATOM 0 H CYS A 13 -6.479 3.711 0.233 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.843 5.951 -0.506 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.232 3.453 0.017 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.680 3.158 -1.651 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.919 3.395 -1.736 1.00 0.00 H new ATOM 166 N ASN A 14 -5.382 6.451 -2.877 1.00 0.00 N ATOM 167 CA ASN A 14 -5.813 6.855 -4.210 1.00 0.00 C ATOM 168 C ASN A 14 -4.906 6.256 -5.280 1.00 0.00 C ATOM 169 O ASN A 14 -5.120 6.460 -6.474 1.00 0.00 O ATOM 170 CB ASN A 14 -5.819 8.381 -4.326 1.00 0.00 C ATOM 171 CG ASN A 14 -6.848 9.026 -3.418 1.00 0.00 C ATOM 172 OD1 ASN A 14 -6.537 9.429 -2.297 1.00 0.00 O ATOM 173 ND2 ASN A 14 -8.081 9.127 -3.899 1.00 0.00 N ATOM 0 H ASN A 14 -4.689 7.068 -2.453 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.825 6.481 -4.366 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.829 8.765 -4.079 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.022 8.663 -5.359 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -8.816 9.552 -3.334 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -8.294 8.779 -4.834 1.00 0.00 H new ATOM 180 N GLU A 15 -3.892 5.516 -4.842 1.00 0.00 N ATOM 181 CA GLU A 15 -2.952 4.887 -5.763 1.00 0.00 C ATOM 182 C GLU A 15 -3.397 3.469 -6.110 1.00 0.00 C ATOM 183 O GLU A 15 -3.411 3.079 -7.278 1.00 0.00 O ATOM 184 CB GLU A 15 -1.549 4.858 -5.153 1.00 0.00 C ATOM 185 CG GLU A 15 -0.791 6.165 -5.310 1.00 0.00 C ATOM 186 CD GLU A 15 -0.328 6.404 -6.734 1.00 0.00 C ATOM 187 OE1 GLU A 15 -0.938 5.832 -7.661 1.00 0.00 O ATOM 188 OE2 GLU A 15 0.645 7.165 -6.921 1.00 0.00 O ATOM 0 H GLU A 15 -3.701 5.337 -3.856 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.930 5.477 -6.679 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.628 4.618 -4.093 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.976 4.057 -5.619 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.430 6.991 -4.996 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.074 6.161 -4.647 1.00 0.00 H new ATOM 195 N CYS A 16 -3.760 2.702 -5.088 1.00 0.00 N ATOM 196 CA CYS A 16 -4.204 1.327 -5.282 1.00 0.00 C ATOM 197 C CYS A 16 -5.640 1.146 -4.798 1.00 0.00 C ATOM 198 O CYS A 16 -6.428 0.428 -5.413 1.00 0.00 O ATOM 199 CB CYS A 16 -3.278 0.360 -4.542 1.00 0.00 C ATOM 200 SG CYS A 16 -3.151 0.676 -2.752 1.00 0.00 S ATOM 0 H CYS A 16 -3.755 3.010 -4.116 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.169 1.107 -6.349 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.635 -0.658 -4.696 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.282 0.418 -4.982 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.904 -0.439 -2.131 1.00 0.00 H new ATOM 205 N GLY A 17 -5.973 1.803 -3.691 1.00 0.00 N ATOM 206 CA GLY A 17 -7.313 1.701 -3.143 1.00 0.00 C ATOM 207 C GLY A 17 -7.338 1.001 -1.799 1.00 0.00 C ATOM 208 O GLY A 17 -8.379 0.505 -1.367 1.00 0.00 O ATOM 0 H GLY A 17 -5.339 2.404 -3.164 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.736 2.700 -3.037 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.948 1.159 -3.843 1.00 0.00 H new ATOM 212 N LYS A 18 -6.188 0.959 -1.134 1.00 0.00 N ATOM 213 CA LYS A 18 -6.080 0.314 0.169 1.00 0.00 C ATOM 214 C LYS A 18 -6.613 1.223 1.272 1.00 0.00 C ATOM 215 O LYS A 18 -6.221 2.385 1.374 1.00 0.00 O ATOM 216 CB LYS A 18 -4.624 -0.058 0.458 1.00 0.00 C ATOM 217 CG LYS A 18 -4.473 -1.299 1.321 1.00 0.00 C ATOM 218 CD LYS A 18 -3.187 -2.044 1.007 1.00 0.00 C ATOM 219 CE LYS A 18 -3.252 -3.490 1.473 1.00 0.00 C ATOM 220 NZ LYS A 18 -4.075 -4.331 0.559 1.00 0.00 N ATOM 0 H LYS A 18 -5.317 1.365 -1.477 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.683 -0.594 0.148 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.104 -0.217 -0.487 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.135 0.781 0.954 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.482 -1.015 2.373 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.325 -1.960 1.162 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.001 -2.015 -0.067 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.348 -1.543 1.489 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.243 -3.898 1.532 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.671 -3.529 2.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.999 -5.329 0.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.069 -4.031 0.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.732 -4.221 -0.417 1.00 0.00 H new ATOM 234 N ALA A 19 -7.506 0.686 2.096 1.00 0.00 N ATOM 235 CA ALA A 19 -8.089 1.448 3.193 1.00 0.00 C ATOM 236 C ALA A 19 -7.343 1.190 4.498 1.00 0.00 C ATOM 237 O ALA A 19 -6.818 0.099 4.718 1.00 0.00 O ATOM 238 CB ALA A 19 -9.563 1.107 3.349 1.00 0.00 C ATOM 0 H ALA A 19 -7.842 -0.275 2.025 1.00 0.00 H new ATOM 0 HA ALA A 19 -7.997 2.508 2.955 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -9.985 1.684 4.172 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -10.092 1.350 2.427 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.670 0.043 3.559 1.00 0.00 H new ATOM 244 N PHE A 20 -7.301 2.200 5.360 1.00 0.00 N ATOM 245 CA PHE A 20 -6.618 2.083 6.643 1.00 0.00 C ATOM 246 C PHE A 20 -7.408 2.781 7.746 1.00 0.00 C ATOM 247 O PHE A 20 -7.531 4.005 7.757 1.00 0.00 O ATOM 248 CB PHE A 20 -5.212 2.678 6.552 1.00 0.00 C ATOM 249 CG PHE A 20 -4.409 2.147 5.400 1.00 0.00 C ATOM 250 CD1 PHE A 20 -4.657 2.579 4.107 1.00 0.00 C ATOM 251 CD2 PHE A 20 -3.405 1.215 5.609 1.00 0.00 C ATOM 252 CE1 PHE A 20 -3.920 2.092 3.044 1.00 0.00 C ATOM 253 CE2 PHE A 20 -2.664 0.725 4.550 1.00 0.00 C ATOM 254 CZ PHE A 20 -2.923 1.163 3.266 1.00 0.00 C ATOM 0 H PHE A 20 -7.732 3.109 5.193 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.542 1.024 6.890 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.290 3.761 6.461 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -4.679 2.474 7.481 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.436 3.305 3.928 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.199 0.868 6.611 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.124 2.438 2.041 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.883 0.000 4.726 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.347 0.779 2.437 1.00 0.00 H new ATOM 264 N GLY A 21 -7.944 1.992 8.672 1.00 0.00 N ATOM 265 CA GLY A 21 -8.716 2.551 9.766 1.00 0.00 C ATOM 266 C GLY A 21 -8.035 3.744 10.407 1.00 0.00 C ATOM 267 O GLY A 21 -8.686 4.567 11.053 1.00 0.00 O ATOM 0 H GLY A 21 -7.857 0.976 8.684 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.697 2.851 9.398 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.880 1.782 10.521 1.00 0.00 H new ATOM 271 N LEU A 22 -6.722 3.839 10.229 1.00 0.00 N ATOM 272 CA LEU A 22 -5.951 4.940 10.796 1.00 0.00 C ATOM 273 C LEU A 22 -5.349 5.807 9.695 1.00 0.00 C ATOM 274 O LEU A 22 -5.182 5.360 8.560 1.00 0.00 O ATOM 275 CB LEU A 22 -4.842 4.400 11.701 1.00 0.00 C ATOM 276 CG LEU A 22 -5.202 4.231 13.177 1.00 0.00 C ATOM 277 CD1 LEU A 22 -4.043 3.611 13.942 1.00 0.00 C ATOM 278 CD2 LEU A 22 -5.591 5.570 13.787 1.00 0.00 C ATOM 0 H LEU A 22 -6.169 3.167 9.697 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.627 5.556 11.389 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.523 3.433 11.313 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.985 5.070 11.631 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.057 3.559 13.248 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.318 3.499 14.991 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.811 2.633 13.521 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.168 4.257 13.863 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.844 5.431 14.838 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.755 6.264 13.704 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.453 5.975 13.257 1.00 0.00 H new ATOM 290 N LYS A 23 -5.021 7.048 10.039 1.00 0.00 N ATOM 291 CA LYS A 23 -4.433 7.977 9.081 1.00 0.00 C ATOM 292 C LYS A 23 -2.984 7.605 8.782 1.00 0.00 C ATOM 293 O LYS A 23 -2.650 7.223 7.661 1.00 0.00 O ATOM 294 CB LYS A 23 -4.503 9.408 9.619 1.00 0.00 C ATOM 295 CG LYS A 23 -4.169 10.465 8.581 1.00 0.00 C ATOM 296 CD LYS A 23 -4.393 11.867 9.121 1.00 0.00 C ATOM 297 CE LYS A 23 -4.018 12.926 8.096 1.00 0.00 C ATOM 298 NZ LYS A 23 -4.384 14.295 8.553 1.00 0.00 N ATOM 0 H LYS A 23 -5.152 7.434 10.974 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.004 7.915 8.155 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.505 9.594 10.005 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.815 9.505 10.459 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.130 10.356 8.270 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.785 10.313 7.694 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.439 11.986 9.403 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.801 12.009 10.025 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.946 12.882 7.904 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.520 12.712 7.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.112 14.988 7.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.411 14.345 8.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.885 14.510 9.440 1.00 0.00 H new ATOM 312 N SER A 24 -2.128 7.719 9.792 1.00 0.00 N ATOM 313 CA SER A 24 -0.714 7.397 9.636 1.00 0.00 C ATOM 314 C SER A 24 -0.537 6.069 8.907 1.00 0.00 C ATOM 315 O SER A 24 0.351 5.924 8.067 1.00 0.00 O ATOM 316 CB SER A 24 -0.029 7.336 11.003 1.00 0.00 C ATOM 317 OG SER A 24 0.406 8.621 11.413 1.00 0.00 O ATOM 0 H SER A 24 -2.389 8.032 10.727 1.00 0.00 H new ATOM 0 HA SER A 24 -0.251 8.184 9.040 1.00 0.00 H new ATOM 0 HB2 SER A 24 -0.720 6.930 11.742 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.823 6.658 10.956 1.00 0.00 H new ATOM 0 HG SER A 24 0.839 8.556 12.290 1.00 0.00 H new ATOM 323 N GLN A 25 -1.388 5.102 9.234 1.00 0.00 N ATOM 324 CA GLN A 25 -1.326 3.786 8.610 1.00 0.00 C ATOM 325 C GLN A 25 -1.290 3.905 7.090 1.00 0.00 C ATOM 326 O GLN A 25 -0.551 3.184 6.418 1.00 0.00 O ATOM 327 CB GLN A 25 -2.524 2.938 9.039 1.00 0.00 C ATOM 328 CG GLN A 25 -2.473 2.505 10.496 1.00 0.00 C ATOM 329 CD GLN A 25 -1.190 1.778 10.844 1.00 0.00 C ATOM 330 OE1 GLN A 25 -0.608 1.086 10.008 1.00 0.00 O ATOM 331 NE2 GLN A 25 -0.740 1.932 12.084 1.00 0.00 N ATOM 0 H GLN A 25 -2.129 5.205 9.928 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.408 3.299 8.939 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.439 3.505 8.869 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.576 2.052 8.407 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.574 3.382 11.135 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.323 1.856 10.708 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -1.254 2.515 12.744 1.00 0.00 H new ATOM 0 HE22 GLN A 25 0.120 1.467 12.376 1.00 0.00 H new ATOM 340 N LEU A 26 -2.092 4.818 6.554 1.00 0.00 N ATOM 341 CA LEU A 26 -2.152 5.031 5.112 1.00 0.00 C ATOM 342 C LEU A 26 -0.958 5.850 4.633 1.00 0.00 C ATOM 343 O LEU A 26 -0.425 5.612 3.548 1.00 0.00 O ATOM 344 CB LEU A 26 -3.455 5.739 4.736 1.00 0.00 C ATOM 345 CG LEU A 26 -3.570 6.205 3.284 1.00 0.00 C ATOM 346 CD1 LEU A 26 -3.747 5.015 2.354 1.00 0.00 C ATOM 347 CD2 LEU A 26 -4.726 7.183 3.128 1.00 0.00 C ATOM 0 H LEU A 26 -2.710 5.423 7.096 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.120 4.057 4.623 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.285 5.065 4.947 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.575 6.606 5.386 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.647 6.718 3.013 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.827 5.366 1.325 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.887 4.351 2.445 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.654 4.474 2.624 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.793 7.504 2.089 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -5.657 6.695 3.418 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -4.557 8.051 3.766 1.00 0.00 H new ATOM 359 N ILE A 27 -0.542 6.813 5.448 1.00 0.00 N ATOM 360 CA ILE A 27 0.591 7.665 5.108 1.00 0.00 C ATOM 361 C ILE A 27 1.847 6.835 4.857 1.00 0.00 C ATOM 362 O ILE A 27 2.611 7.112 3.933 1.00 0.00 O ATOM 363 CB ILE A 27 0.880 8.689 6.221 1.00 0.00 C ATOM 364 CG1 ILE A 27 -0.414 9.377 6.660 1.00 0.00 C ATOM 365 CG2 ILE A 27 1.897 9.716 5.745 1.00 0.00 C ATOM 366 CD1 ILE A 27 -0.196 10.502 7.647 1.00 0.00 C ATOM 0 H ILE A 27 -0.972 7.023 6.349 1.00 0.00 H new ATOM 0 HA ILE A 27 0.322 8.198 4.196 1.00 0.00 H new ATOM 0 HB ILE A 27 1.298 8.162 7.079 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.923 9.770 5.780 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.076 8.636 7.107 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.091 10.433 6.543 1.00 0.00 H new ATOM 0 HG22 ILE A 27 2.825 9.212 5.477 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.504 10.240 4.874 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -1.156 10.943 7.914 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.285 10.111 8.544 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.441 11.263 7.196 1.00 0.00 H new ATOM 378 N ILE A 28 2.051 5.817 5.686 1.00 0.00 N ATOM 379 CA ILE A 28 3.211 4.945 5.553 1.00 0.00 C ATOM 380 C ILE A 28 3.090 4.053 4.322 1.00 0.00 C ATOM 381 O ILE A 28 4.089 3.710 3.690 1.00 0.00 O ATOM 382 CB ILE A 28 3.397 4.060 6.799 1.00 0.00 C ATOM 383 CG1 ILE A 28 3.492 4.926 8.057 1.00 0.00 C ATOM 384 CG2 ILE A 28 4.638 3.192 6.652 1.00 0.00 C ATOM 385 CD1 ILE A 28 2.976 4.240 9.303 1.00 0.00 C ATOM 0 H ILE A 28 1.428 5.576 6.457 1.00 0.00 H new ATOM 0 HA ILE A 28 4.081 5.592 5.445 1.00 0.00 H new ATOM 0 HB ILE A 28 2.530 3.407 6.895 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.532 5.212 8.214 1.00 0.00 H new ATOM 0 HG13 ILE A 28 2.929 5.846 7.899 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.756 2.572 7.541 1.00 0.00 H new ATOM 0 HG22 ILE A 28 4.533 2.553 5.775 1.00 0.00 H new ATOM 0 HG23 ILE A 28 5.515 3.828 6.535 1.00 0.00 H new ATOM 0 HD11 ILE A 28 3.074 4.912 10.155 1.00 0.00 H new ATOM 0 HD12 ILE A 28 1.927 3.978 9.166 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.555 3.335 9.486 1.00 0.00 H new ATOM 397 N HIS A 29 1.859 3.681 3.987 1.00 0.00 N ATOM 398 CA HIS A 29 1.606 2.830 2.830 1.00 0.00 C ATOM 399 C HIS A 29 1.815 3.602 1.531 1.00 0.00 C ATOM 400 O HIS A 29 2.531 3.150 0.638 1.00 0.00 O ATOM 401 CB HIS A 29 0.183 2.272 2.881 1.00 0.00 C ATOM 402 CG HIS A 29 -0.242 1.597 1.614 1.00 0.00 C ATOM 403 ND1 HIS A 29 0.138 0.315 1.279 1.00 0.00 N ATOM 404 CD2 HIS A 29 -1.022 2.034 0.597 1.00 0.00 C ATOM 405 CE1 HIS A 29 -0.388 -0.008 0.111 1.00 0.00 C ATOM 406 NE2 HIS A 29 -1.097 1.018 -0.324 1.00 0.00 N ATOM 0 H HIS A 29 1.021 3.955 4.500 1.00 0.00 H new ATOM 0 HA HIS A 29 2.314 2.002 2.858 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.110 1.561 3.704 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.509 3.085 3.100 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.497 3.001 0.524 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -0.260 -0.950 -0.401 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -1.616 1.050 -1.202 1.00 0.00 H new ATOM 414 N GLU A 30 1.185 4.768 1.433 1.00 0.00 N ATOM 415 CA GLU A 30 1.301 5.602 0.242 1.00 0.00 C ATOM 416 C GLU A 30 2.765 5.802 -0.140 1.00 0.00 C ATOM 417 O GLU A 30 3.077 6.172 -1.272 1.00 0.00 O ATOM 418 CB GLU A 30 0.633 6.959 0.475 1.00 0.00 C ATOM 419 CG GLU A 30 -0.852 6.862 0.778 1.00 0.00 C ATOM 420 CD GLU A 30 -1.410 8.139 1.375 1.00 0.00 C ATOM 421 OE1 GLU A 30 -0.677 8.813 2.128 1.00 0.00 O ATOM 422 OE2 GLU A 30 -2.581 8.465 1.087 1.00 0.00 O ATOM 0 H GLU A 30 0.589 5.157 2.164 1.00 0.00 H new ATOM 0 HA GLU A 30 0.795 5.093 -0.578 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.132 7.463 1.303 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.775 7.581 -0.409 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.392 6.628 -0.140 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.025 6.037 1.469 1.00 0.00 H new ATOM 429 N ARG A 31 3.658 5.555 0.812 1.00 0.00 N ATOM 430 CA ARG A 31 5.089 5.709 0.576 1.00 0.00 C ATOM 431 C ARG A 31 5.556 4.793 -0.551 1.00 0.00 C ATOM 432 O ARG A 31 6.496 5.117 -1.278 1.00 0.00 O ATOM 433 CB ARG A 31 5.874 5.405 1.854 1.00 0.00 C ATOM 434 CG ARG A 31 5.614 6.394 2.978 1.00 0.00 C ATOM 435 CD ARG A 31 6.433 6.059 4.215 1.00 0.00 C ATOM 436 NE ARG A 31 7.804 6.551 4.114 1.00 0.00 N ATOM 437 CZ ARG A 31 8.581 6.783 5.166 1.00 0.00 C ATOM 438 NH1 ARG A 31 8.124 6.568 6.392 1.00 0.00 N ATOM 439 NH2 ARG A 31 9.818 7.231 4.992 1.00 0.00 N ATOM 0 H ARG A 31 3.416 5.247 1.754 1.00 0.00 H new ATOM 0 HA ARG A 31 5.274 6.742 0.281 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.619 4.402 2.197 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.939 5.401 1.624 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.857 7.402 2.641 1.00 0.00 H new ATOM 0 HG3 ARG A 31 4.554 6.390 3.230 1.00 0.00 H new ATOM 0 HD2 ARG A 31 5.956 6.493 5.094 1.00 0.00 H new ATOM 0 HD3 ARG A 31 6.445 4.979 4.360 1.00 0.00 H new ATOM 0 HE ARG A 31 8.186 6.726 3.185 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.174 6.224 6.529 1.00 0.00 H new ATOM 0 HH12 ARG A 31 8.723 6.747 7.198 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.172 7.397 4.050 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.414 7.409 5.800 1.00 0.00 H new ATOM 453 N ILE A 32 4.895 3.649 -0.689 1.00 0.00 N ATOM 454 CA ILE A 32 5.242 2.687 -1.728 1.00 0.00 C ATOM 455 C ILE A 32 5.129 3.311 -3.115 1.00 0.00 C ATOM 456 O ILE A 32 5.851 2.933 -4.038 1.00 0.00 O ATOM 457 CB ILE A 32 4.342 1.439 -1.663 1.00 0.00 C ATOM 458 CG1 ILE A 32 2.937 1.770 -2.172 1.00 0.00 C ATOM 459 CG2 ILE A 32 4.284 0.901 -0.242 1.00 0.00 C ATOM 460 CD1 ILE A 32 2.056 0.554 -2.347 1.00 0.00 C ATOM 0 H ILE A 32 4.116 3.365 -0.095 1.00 0.00 H new ATOM 0 HA ILE A 32 6.275 2.389 -1.550 1.00 0.00 H new ATOM 0 HB ILE A 32 4.768 0.668 -2.305 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.459 2.457 -1.474 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.018 2.290 -3.126 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.644 0.019 -0.213 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.288 0.632 0.086 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.878 1.666 0.420 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.076 0.864 -2.710 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.512 -0.125 -3.068 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.944 0.045 -1.390 1.00 0.00 H new ATOM 472 N HIS A 33 4.219 4.270 -3.254 1.00 0.00 N ATOM 473 CA HIS A 33 4.013 4.949 -4.529 1.00 0.00 C ATOM 474 C HIS A 33 4.917 6.172 -4.645 1.00 0.00 C ATOM 475 O HIS A 33 5.561 6.386 -5.673 1.00 0.00 O ATOM 476 CB HIS A 33 2.549 5.366 -4.677 1.00 0.00 C ATOM 477 CG HIS A 33 1.580 4.254 -4.416 1.00 0.00 C ATOM 478 ND1 HIS A 33 1.465 3.148 -5.232 1.00 0.00 N ATOM 479 CD2 HIS A 33 0.678 4.081 -3.422 1.00 0.00 C ATOM 480 CE1 HIS A 33 0.534 2.344 -4.752 1.00 0.00 C ATOM 481 NE2 HIS A 33 0.041 2.886 -3.653 1.00 0.00 N ATOM 0 H HIS A 33 3.613 4.594 -2.500 1.00 0.00 H new ATOM 0 HA HIS A 33 4.268 4.254 -5.329 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.342 6.186 -3.989 1.00 0.00 H new ATOM 0 HB3 HIS A 33 2.389 5.747 -5.685 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.493 4.757 -2.600 1.00 0.00 H new ATOM 0 HE1 HIS A 33 0.228 1.403 -5.185 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -0.693 2.483 -3.071 1.00 0.00 H new ATOM 489 N THR A 34 4.960 6.973 -3.585 1.00 0.00 N ATOM 490 CA THR A 34 5.783 8.176 -3.569 1.00 0.00 C ATOM 491 C THR A 34 7.117 7.938 -4.267 1.00 0.00 C ATOM 492 O THR A 34 7.713 8.862 -4.821 1.00 0.00 O ATOM 493 CB THR A 34 6.048 8.656 -2.130 1.00 0.00 C ATOM 494 OG1 THR A 34 6.837 7.689 -1.428 1.00 0.00 O ATOM 495 CG2 THR A 34 4.741 8.887 -1.387 1.00 0.00 C ATOM 0 H THR A 34 4.434 6.810 -2.726 1.00 0.00 H new ATOM 0 HA THR A 34 5.228 8.946 -4.104 1.00 0.00 H new ATOM 0 HB THR A 34 6.591 9.600 -2.180 1.00 0.00 H new ATOM 0 HG1 THR A 34 6.576 6.787 -1.710 1.00 0.00 H new ATOM 0 HG21 THR A 34 4.954 9.226 -0.373 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.156 9.645 -1.907 1.00 0.00 H new ATOM 0 HG23 THR A 34 4.175 7.956 -1.347 1.00 0.00 H new