USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 194 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 130:sc= -1.02! USER MOD Set 1.2: A 16 CYS SG : rot 151:sc= -1.48 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -3.88! C(o=-12!,f=-16!) USER MOD Set 1.4: A 33 HIS :FLIP no HD1:sc= -5.71! C(o=-13!,f=-12!) 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 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.395 USER MOD Single : A 23 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0035) USER MOD Single : A 24 SER OG : rot 180:sc=-0.00181 USER MOD Single : A 25 GLN : amide:sc= -0.0418 K(o=-0.042,f=-2.2!) USER MOD Single : A 30 GLN : amide:sc= -0.608 X(o=-0.61,f=-0.92) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 5.181 5.129 -5.118 1.00 0.00 N ATOM 82 CA LYS A 9 5.240 5.217 -3.663 1.00 0.00 C ATOM 83 C LYS A 9 5.970 4.013 -3.075 1.00 0.00 C ATOM 84 O LYS A 9 5.860 2.890 -3.566 1.00 0.00 O ATOM 85 CB LYS A 9 3.828 5.306 -3.080 1.00 0.00 C ATOM 86 CG LYS A 9 3.197 6.680 -3.222 1.00 0.00 C ATOM 87 CD LYS A 9 2.662 6.906 -4.626 1.00 0.00 C ATOM 88 CE LYS A 9 1.382 6.120 -4.867 1.00 0.00 C ATOM 89 NZ LYS A 9 0.934 6.212 -6.284 1.00 0.00 N ATOM 0 HA LYS A 9 5.793 6.119 -3.400 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.193 4.571 -3.574 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.863 5.039 -2.024 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.386 6.785 -2.501 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.935 7.446 -2.985 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.472 7.969 -4.778 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.415 6.610 -5.356 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.543 5.074 -4.604 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.596 6.496 -4.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.059 5.663 -6.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.756 7.207 -6.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.673 5.830 -6.907 1.00 0.00 H new ATOM 103 N PRO A 10 6.731 4.251 -1.997 1.00 0.00 N ATOM 104 CA PRO A 10 7.492 3.198 -1.317 1.00 0.00 C ATOM 105 C PRO A 10 6.589 2.212 -0.584 1.00 0.00 C ATOM 106 O PRO A 10 6.762 0.998 -0.692 1.00 0.00 O ATOM 107 CB PRO A 10 8.358 3.973 -0.321 1.00 0.00 C ATOM 108 CG PRO A 10 7.608 5.235 -0.069 1.00 0.00 C ATOM 109 CD PRO A 10 6.908 5.566 -1.358 1.00 0.00 C ATOM 0 HA PRO A 10 8.065 2.591 -2.018 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.504 3.408 0.600 1.00 0.00 H new ATOM 0 HB3 PRO A 10 9.348 4.176 -0.731 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.891 5.108 0.742 1.00 0.00 H new ATOM 0 HG3 PRO A 10 8.284 6.038 0.225 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.952 6.059 -1.181 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.503 6.237 -1.978 1.00 0.00 H new ATOM 117 N TYR A 11 5.626 2.742 0.162 1.00 0.00 N ATOM 118 CA TYR A 11 4.696 1.908 0.915 1.00 0.00 C ATOM 119 C TYR A 11 3.626 1.321 0.000 1.00 0.00 C ATOM 120 O TYR A 11 3.013 2.034 -0.795 1.00 0.00 O ATOM 121 CB TYR A 11 4.039 2.721 2.032 1.00 0.00 C ATOM 122 CG TYR A 11 5.022 3.517 2.860 1.00 0.00 C ATOM 123 CD1 TYR A 11 5.373 4.812 2.502 1.00 0.00 C ATOM 124 CD2 TYR A 11 5.598 2.974 4.002 1.00 0.00 C ATOM 125 CE1 TYR A 11 6.271 5.543 3.256 1.00 0.00 C ATOM 126 CE2 TYR A 11 6.496 3.697 4.763 1.00 0.00 C ATOM 127 CZ TYR A 11 6.829 4.981 4.385 1.00 0.00 C ATOM 128 OH TYR A 11 7.723 5.706 5.140 1.00 0.00 O ATOM 0 H TYR A 11 5.469 3.745 0.262 1.00 0.00 H new ATOM 0 HA TYR A 11 5.260 1.086 1.356 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.310 3.403 1.593 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.489 2.045 2.687 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.937 5.255 1.619 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.339 1.969 4.300 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.534 6.549 2.963 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.934 3.260 5.648 1.00 0.00 H new ATOM 0 HH TYR A 11 8.022 5.166 5.901 1.00 0.00 H new ATOM 138 N VAL A 12 3.406 0.016 0.119 1.00 0.00 N ATOM 139 CA VAL A 12 2.409 -0.669 -0.695 1.00 0.00 C ATOM 140 C VAL A 12 1.749 -1.803 0.081 1.00 0.00 C ATOM 141 O VAL A 12 2.402 -2.778 0.453 1.00 0.00 O ATOM 142 CB VAL A 12 3.031 -1.238 -1.984 1.00 0.00 C ATOM 143 CG1 VAL A 12 2.010 -2.065 -2.750 1.00 0.00 C ATOM 144 CG2 VAL A 12 3.580 -0.116 -2.852 1.00 0.00 C ATOM 0 H VAL A 12 3.905 -0.589 0.772 1.00 0.00 H new ATOM 0 HA VAL A 12 1.655 0.072 -0.960 1.00 0.00 H new ATOM 0 HB VAL A 12 3.859 -1.891 -1.709 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.468 -2.459 -3.658 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.670 -2.892 -2.127 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.159 -1.438 -3.016 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.016 -0.537 -3.758 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.772 0.565 -3.120 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.346 0.429 -2.301 1.00 0.00 H new ATOM 154 N CYS A 13 0.449 -1.669 0.323 1.00 0.00 N ATOM 155 CA CYS A 13 -0.301 -2.681 1.056 1.00 0.00 C ATOM 156 C CYS A 13 -0.088 -4.064 0.446 1.00 0.00 C ATOM 157 O CYS A 13 0.328 -4.188 -0.706 1.00 0.00 O ATOM 158 CB CYS A 13 -1.792 -2.338 1.060 1.00 0.00 C ATOM 159 SG CYS A 13 -2.862 -3.677 1.678 1.00 0.00 S ATOM 0 H CYS A 13 -0.107 -0.869 0.022 1.00 0.00 H new ATOM 0 HA CYS A 13 0.065 -2.695 2.083 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.948 -1.451 1.673 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.098 -2.082 0.046 1.00 0.00 H new ATOM 0 HG CYS A 13 -3.669 -3.205 2.581 1.00 0.00 H new ATOM 164 N SER A 14 -0.376 -5.100 1.227 1.00 0.00 N ATOM 165 CA SER A 14 -0.213 -6.474 0.766 1.00 0.00 C ATOM 166 C SER A 14 -1.568 -7.148 0.576 1.00 0.00 C ATOM 167 O SER A 14 -1.740 -7.982 -0.313 1.00 0.00 O ATOM 168 CB SER A 14 0.631 -7.271 1.762 1.00 0.00 C ATOM 169 OG SER A 14 0.957 -8.550 1.245 1.00 0.00 O ATOM 0 H SER A 14 -0.723 -5.014 2.182 1.00 0.00 H new ATOM 0 HA SER A 14 0.299 -6.450 -0.196 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.546 -6.723 1.989 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.085 -7.382 2.699 1.00 0.00 H new ATOM 0 HG SER A 14 1.498 -9.039 1.900 1.00 0.00 H new ATOM 175 N ASP A 15 -2.528 -6.779 1.417 1.00 0.00 N ATOM 176 CA ASP A 15 -3.870 -7.346 1.343 1.00 0.00 C ATOM 177 C ASP A 15 -4.458 -7.167 -0.053 1.00 0.00 C ATOM 178 O ASP A 15 -4.793 -8.142 -0.727 1.00 0.00 O ATOM 179 CB ASP A 15 -4.781 -6.692 2.382 1.00 0.00 C ATOM 180 CG ASP A 15 -4.336 -6.976 3.803 1.00 0.00 C ATOM 181 OD1 ASP A 15 -3.111 -7.007 4.047 1.00 0.00 O ATOM 182 OD2 ASP A 15 -5.212 -7.166 4.672 1.00 0.00 O ATOM 0 H ASP A 15 -2.402 -6.090 2.158 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.800 -8.413 1.554 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -4.799 -5.614 2.218 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -5.801 -7.052 2.245 1.00 0.00 H new ATOM 187 N CYS A 16 -4.584 -5.916 -0.481 1.00 0.00 N ATOM 188 CA CYS A 16 -5.133 -5.608 -1.796 1.00 0.00 C ATOM 189 C CYS A 16 -4.032 -5.174 -2.758 1.00 0.00 C ATOM 190 O CYS A 16 -4.021 -5.567 -3.924 1.00 0.00 O ATOM 191 CB CYS A 16 -6.191 -4.508 -1.684 1.00 0.00 C ATOM 192 SG CYS A 16 -5.557 -2.931 -1.028 1.00 0.00 S ATOM 0 H CYS A 16 -4.313 -5.098 0.064 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.598 -6.512 -2.189 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.623 -4.332 -2.669 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.998 -4.859 -1.041 1.00 0.00 H new ATOM 0 HG CYS A 16 -6.256 -1.947 -1.511 1.00 0.00 H new ATOM 197 N GLY A 17 -3.105 -4.360 -2.261 1.00 0.00 N ATOM 198 CA GLY A 17 -2.012 -3.886 -3.089 1.00 0.00 C ATOM 199 C GLY A 17 -2.081 -2.393 -3.342 1.00 0.00 C ATOM 200 O GLY A 17 -1.599 -1.905 -4.365 1.00 0.00 O ATOM 0 H GLY A 17 -3.092 -4.021 -1.299 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.064 -4.126 -2.607 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.027 -4.414 -4.042 1.00 0.00 H new ATOM 204 N LYS A 18 -2.684 -1.664 -2.409 1.00 0.00 N ATOM 205 CA LYS A 18 -2.815 -0.217 -2.534 1.00 0.00 C ATOM 206 C LYS A 18 -1.524 0.485 -2.125 1.00 0.00 C ATOM 207 O LYS A 18 -0.992 0.242 -1.042 1.00 0.00 O ATOM 208 CB LYS A 18 -3.977 0.287 -1.674 1.00 0.00 C ATOM 209 CG LYS A 18 -4.635 1.543 -2.216 1.00 0.00 C ATOM 210 CD LYS A 18 -6.106 1.608 -1.842 1.00 0.00 C ATOM 211 CE LYS A 18 -6.973 0.886 -2.863 1.00 0.00 C ATOM 212 NZ LYS A 18 -8.342 1.466 -2.938 1.00 0.00 N ATOM 0 H LYS A 18 -3.090 -2.052 -1.557 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.017 0.015 -3.580 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.727 -0.500 -1.594 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.613 0.484 -0.666 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.121 2.421 -1.826 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.533 1.569 -3.301 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.253 1.162 -0.858 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.418 2.650 -1.769 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.501 0.941 -3.844 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.040 -0.170 -2.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.901 0.946 -3.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.802 1.390 -2.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.280 2.467 -3.213 1.00 0.00 H new ATOM 226 N ALA A 19 -1.027 1.355 -2.997 1.00 0.00 N ATOM 227 CA ALA A 19 0.199 2.094 -2.724 1.00 0.00 C ATOM 228 C ALA A 19 -0.083 3.338 -1.888 1.00 0.00 C ATOM 229 O ALA A 19 -1.184 3.888 -1.929 1.00 0.00 O ATOM 230 CB ALA A 19 0.886 2.476 -4.027 1.00 0.00 C ATOM 0 H ALA A 19 -1.455 1.566 -3.899 1.00 0.00 H new ATOM 0 HA ALA A 19 0.863 1.447 -2.151 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.800 3.028 -3.808 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.132 1.574 -4.587 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.219 3.101 -4.621 1.00 0.00 H new ATOM 236 N PHE A 20 0.916 3.775 -1.130 1.00 0.00 N ATOM 237 CA PHE A 20 0.774 4.954 -0.283 1.00 0.00 C ATOM 238 C PHE A 20 2.109 5.676 -0.127 1.00 0.00 C ATOM 239 O PHE A 20 3.138 5.054 0.143 1.00 0.00 O ATOM 240 CB PHE A 20 0.233 4.557 1.092 1.00 0.00 C ATOM 241 CG PHE A 20 -1.068 3.809 1.031 1.00 0.00 C ATOM 242 CD1 PHE A 20 -1.083 2.426 0.936 1.00 0.00 C ATOM 243 CD2 PHE A 20 -2.275 4.487 1.069 1.00 0.00 C ATOM 244 CE1 PHE A 20 -2.279 1.736 0.879 1.00 0.00 C ATOM 245 CE2 PHE A 20 -3.474 3.802 1.013 1.00 0.00 C ATOM 246 CZ PHE A 20 -3.476 2.424 0.919 1.00 0.00 C ATOM 0 H PHE A 20 1.833 3.331 -1.084 1.00 0.00 H new ATOM 0 HA PHE A 20 0.068 5.632 -0.762 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.974 3.940 1.601 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.098 5.456 1.694 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.150 1.882 0.906 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.279 5.564 1.143 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.278 0.659 0.803 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -4.408 4.343 1.043 1.00 0.00 H new ATOM 0 HZ PHE A 20 -4.411 1.886 0.877 1.00 0.00 H new ATOM 256 N THR A 21 2.086 6.994 -0.300 1.00 0.00 N ATOM 257 CA THR A 21 3.293 7.802 -0.181 1.00 0.00 C ATOM 258 C THR A 21 3.807 7.815 1.254 1.00 0.00 C ATOM 259 O THR A 21 5.007 7.688 1.496 1.00 0.00 O ATOM 260 CB THR A 21 3.047 9.252 -0.639 1.00 0.00 C ATOM 261 OG1 THR A 21 2.574 9.264 -1.991 1.00 0.00 O ATOM 262 CG2 THR A 21 4.321 10.076 -0.535 1.00 0.00 C ATOM 0 H THR A 21 1.244 7.525 -0.523 1.00 0.00 H new ATOM 0 HA THR A 21 4.042 7.347 -0.829 1.00 0.00 H new ATOM 0 HB THR A 21 2.294 9.694 0.014 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.418 10.189 -2.275 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.122 11.096 -0.864 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.663 10.088 0.500 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.092 9.635 -1.167 1.00 0.00 H new ATOM 270 N PHE A 22 2.890 7.969 2.204 1.00 0.00 N ATOM 271 CA PHE A 22 3.251 7.999 3.617 1.00 0.00 C ATOM 272 C PHE A 22 2.827 6.709 4.314 1.00 0.00 C ATOM 273 O PHE A 22 1.849 6.071 3.923 1.00 0.00 O ATOM 274 CB PHE A 22 2.602 9.201 4.305 1.00 0.00 C ATOM 275 CG PHE A 22 2.772 10.488 3.550 1.00 0.00 C ATOM 276 CD1 PHE A 22 4.029 11.048 3.382 1.00 0.00 C ATOM 277 CD2 PHE A 22 1.675 11.139 3.009 1.00 0.00 C ATOM 278 CE1 PHE A 22 4.189 12.232 2.688 1.00 0.00 C ATOM 279 CE2 PHE A 22 1.829 12.323 2.313 1.00 0.00 C ATOM 280 CZ PHE A 22 3.087 12.871 2.153 1.00 0.00 C ATOM 0 H PHE A 22 1.892 8.075 2.021 1.00 0.00 H new ATOM 0 HA PHE A 22 4.335 8.090 3.688 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.538 9.004 4.436 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.030 9.314 5.301 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.894 10.553 3.799 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.689 10.717 3.133 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.174 12.657 2.564 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.966 12.820 1.894 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.209 13.797 1.611 1.00 0.00 H new ATOM 290 N LYS A 23 3.571 6.331 5.348 1.00 0.00 N ATOM 291 CA LYS A 23 3.274 5.118 6.101 1.00 0.00 C ATOM 292 C LYS A 23 1.944 5.247 6.837 1.00 0.00 C ATOM 293 O LYS A 23 1.064 4.397 6.701 1.00 0.00 O ATOM 294 CB LYS A 23 4.396 4.827 7.101 1.00 0.00 C ATOM 295 CG LYS A 23 4.132 3.612 7.974 1.00 0.00 C ATOM 296 CD LYS A 23 4.518 2.323 7.267 1.00 0.00 C ATOM 297 CE LYS A 23 4.250 1.107 8.140 1.00 0.00 C ATOM 298 NZ LYS A 23 5.248 0.981 9.238 1.00 0.00 N ATOM 0 H LYS A 23 4.384 6.847 5.684 1.00 0.00 H new ATOM 0 HA LYS A 23 3.200 4.291 5.395 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.328 4.677 6.556 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.538 5.699 7.739 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.695 3.701 8.903 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.076 3.579 8.243 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.957 2.235 6.337 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.574 2.355 7.000 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.249 1.179 8.566 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.271 0.207 7.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.051 0.122 9.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.204 0.921 8.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.187 1.813 9.859 1.00 0.00 H new ATOM 312 N SER A 24 1.804 6.316 7.615 1.00 0.00 N ATOM 313 CA SER A 24 0.582 6.554 8.374 1.00 0.00 C ATOM 314 C SER A 24 -0.650 6.224 7.537 1.00 0.00 C ATOM 315 O SER A 24 -1.574 5.561 8.008 1.00 0.00 O ATOM 316 CB SER A 24 0.522 8.010 8.839 1.00 0.00 C ATOM 317 OG SER A 24 0.634 8.901 7.743 1.00 0.00 O ATOM 0 H SER A 24 2.522 7.031 7.736 1.00 0.00 H new ATOM 0 HA SER A 24 0.592 5.901 9.247 1.00 0.00 H new ATOM 0 HB2 SER A 24 -0.417 8.189 9.363 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.325 8.201 9.550 1.00 0.00 H new ATOM 0 HG SER A 24 0.591 9.825 8.067 1.00 0.00 H new ATOM 323 N GLN A 25 -0.655 6.692 6.293 1.00 0.00 N ATOM 324 CA GLN A 25 -1.774 6.448 5.390 1.00 0.00 C ATOM 325 C GLN A 25 -2.015 4.952 5.214 1.00 0.00 C ATOM 326 O GLN A 25 -3.154 4.486 5.268 1.00 0.00 O ATOM 327 CB GLN A 25 -1.510 7.097 4.030 1.00 0.00 C ATOM 328 CG GLN A 25 -1.732 8.601 4.020 1.00 0.00 C ATOM 329 CD GLN A 25 -3.187 8.974 3.814 1.00 0.00 C ATOM 330 OE1 GLN A 25 -4.062 8.552 4.570 1.00 0.00 O ATOM 331 NE2 GLN A 25 -3.453 9.771 2.786 1.00 0.00 N ATOM 0 H GLN A 25 0.102 7.242 5.888 1.00 0.00 H new ATOM 0 HA GLN A 25 -2.667 6.892 5.830 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.483 6.888 3.730 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.160 6.637 3.285 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -1.383 9.022 4.963 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -1.131 9.048 3.229 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.697 10.097 2.185 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.414 10.057 2.598 1.00 0.00 H new ATOM 340 N LEU A 26 -0.937 4.205 5.005 1.00 0.00 N ATOM 341 CA LEU A 26 -1.032 2.761 4.821 1.00 0.00 C ATOM 342 C LEU A 26 -1.563 2.085 6.081 1.00 0.00 C ATOM 343 O LEU A 26 -2.565 1.371 6.038 1.00 0.00 O ATOM 344 CB LEU A 26 0.337 2.183 4.457 1.00 0.00 C ATOM 345 CG LEU A 26 0.435 0.657 4.427 1.00 0.00 C ATOM 346 CD1 LEU A 26 -0.427 0.088 3.310 1.00 0.00 C ATOM 347 CD2 LEU A 26 1.883 0.219 4.262 1.00 0.00 C ATOM 0 H LEU A 26 0.013 4.575 4.959 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.730 2.568 4.006 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.621 2.565 3.476 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.070 2.560 5.170 1.00 0.00 H new ATOM 0 HG LEU A 26 0.065 0.270 5.376 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.344 -0.999 3.304 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.467 0.372 3.472 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.088 0.483 2.352 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.934 -0.870 4.243 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.279 0.617 3.328 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.474 0.595 5.097 1.00 0.00 H new ATOM 359 N ILE A 27 -0.886 2.316 7.200 1.00 0.00 N ATOM 360 CA ILE A 27 -1.292 1.733 8.473 1.00 0.00 C ATOM 361 C ILE A 27 -2.806 1.789 8.645 1.00 0.00 C ATOM 362 O ILE A 27 -3.444 0.784 8.958 1.00 0.00 O ATOM 363 CB ILE A 27 -0.624 2.451 9.660 1.00 0.00 C ATOM 364 CG1 ILE A 27 0.899 2.359 9.549 1.00 0.00 C ATOM 365 CG2 ILE A 27 -1.101 1.854 10.976 1.00 0.00 C ATOM 366 CD1 ILE A 27 1.631 3.287 10.492 1.00 0.00 C ATOM 0 H ILE A 27 -0.053 2.903 7.251 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.969 0.692 8.461 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.908 3.503 9.636 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.208 1.333 9.749 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.195 2.587 8.525 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.620 2.372 11.806 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.182 1.966 11.056 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -0.843 0.796 11.010 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.706 3.168 10.358 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.351 4.318 10.278 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.364 3.045 11.521 1.00 0.00 H new ATOM 378 N VAL A 28 -3.376 2.972 8.437 1.00 0.00 N ATOM 379 CA VAL A 28 -4.816 3.160 8.566 1.00 0.00 C ATOM 380 C VAL A 28 -5.571 2.361 7.510 1.00 0.00 C ATOM 381 O VAL A 28 -6.612 1.767 7.792 1.00 0.00 O ATOM 382 CB VAL A 28 -5.201 4.646 8.444 1.00 0.00 C ATOM 383 CG1 VAL A 28 -6.707 4.820 8.571 1.00 0.00 C ATOM 384 CG2 VAL A 28 -4.471 5.474 9.490 1.00 0.00 C ATOM 0 H VAL A 28 -2.862 3.814 8.178 1.00 0.00 H new ATOM 0 HA VAL A 28 -5.095 2.801 9.557 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.900 5.001 7.458 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -6.960 5.877 8.482 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -7.206 4.260 7.780 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -7.036 4.449 9.542 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.755 6.521 9.388 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.738 5.120 10.486 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.395 5.375 9.347 1.00 0.00 H new ATOM 394 N HIS A 29 -5.040 2.352 6.291 1.00 0.00 N ATOM 395 CA HIS A 29 -5.664 1.625 5.191 1.00 0.00 C ATOM 396 C HIS A 29 -5.737 0.132 5.499 1.00 0.00 C ATOM 397 O HIS A 29 -6.823 -0.442 5.577 1.00 0.00 O ATOM 398 CB HIS A 29 -4.886 1.852 3.895 1.00 0.00 C ATOM 399 CG HIS A 29 -5.063 0.757 2.890 1.00 0.00 C ATOM 400 ND1 HIS A 29 -6.086 0.742 1.965 1.00 0.00 N ATOM 401 CD2 HIS A 29 -4.339 -0.365 2.666 1.00 0.00 C ATOM 402 CE1 HIS A 29 -5.985 -0.342 1.217 1.00 0.00 C ATOM 403 NE2 HIS A 29 -4.932 -1.031 1.622 1.00 0.00 N ATOM 0 H HIS A 29 -4.180 2.840 6.040 1.00 0.00 H new ATOM 0 HA HIS A 29 -6.679 2.003 5.068 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -5.203 2.796 3.451 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.826 1.950 4.130 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -3.459 -0.678 3.208 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -6.649 -0.618 0.412 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -4.612 -1.914 1.224 1.00 0.00 H new ATOM 411 N GLN A 30 -4.575 -0.489 5.672 1.00 0.00 N ATOM 412 CA GLN A 30 -4.509 -1.915 5.969 1.00 0.00 C ATOM 413 C GLN A 30 -5.649 -2.333 6.892 1.00 0.00 C ATOM 414 O GLN A 30 -6.093 -3.480 6.868 1.00 0.00 O ATOM 415 CB GLN A 30 -3.164 -2.262 6.611 1.00 0.00 C ATOM 416 CG GLN A 30 -1.978 -2.071 5.679 1.00 0.00 C ATOM 417 CD GLN A 30 -0.767 -2.878 6.104 1.00 0.00 C ATOM 418 OE1 GLN A 30 -0.717 -3.406 7.215 1.00 0.00 O ATOM 419 NE2 GLN A 30 0.218 -2.977 5.219 1.00 0.00 N ATOM 0 H GLN A 30 -3.667 -0.028 5.612 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.608 -2.460 5.030 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.023 -1.643 7.497 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.188 -3.299 6.947 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.265 -2.359 4.668 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.713 -1.014 5.646 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.134 -2.523 4.310 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.059 -3.507 5.449 1.00 0.00 H new ATOM 428 N GLY A 31 -6.119 -1.392 7.707 1.00 0.00 N ATOM 429 CA GLY A 31 -7.203 -1.682 8.627 1.00 0.00 C ATOM 430 C GLY A 31 -8.453 -2.164 7.917 1.00 0.00 C ATOM 431 O GLY A 31 -9.071 -3.145 8.332 1.00 0.00 O ATOM 0 H GLY A 31 -5.768 -0.435 7.746 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.878 -2.441 9.339 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -7.438 -0.786 9.201 1.00 0.00 H new ATOM 435 N ILE A 32 -8.826 -1.473 6.846 1.00 0.00 N ATOM 436 CA ILE A 32 -10.011 -1.836 6.078 1.00 0.00 C ATOM 437 C ILE A 32 -10.137 -3.350 5.946 1.00 0.00 C ATOM 438 O ILE A 32 -11.234 -3.878 5.760 1.00 0.00 O ATOM 439 CB ILE A 32 -9.984 -1.210 4.672 1.00 0.00 C ATOM 440 CG1 ILE A 32 -8.893 -1.862 3.820 1.00 0.00 C ATOM 441 CG2 ILE A 32 -9.763 0.293 4.765 1.00 0.00 C ATOM 442 CD1 ILE A 32 -9.219 -1.895 2.343 1.00 0.00 C ATOM 0 H ILE A 32 -8.325 -0.659 6.490 1.00 0.00 H new ATOM 0 HA ILE A 32 -10.872 -1.448 6.623 1.00 0.00 H new ATOM 0 HB ILE A 32 -10.947 -1.387 4.193 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -7.958 -1.321 3.965 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -8.730 -2.881 4.171 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -9.746 0.721 3.763 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -10.572 0.745 5.339 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -8.812 0.491 5.260 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -8.402 -2.371 1.801 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -10.137 -2.461 2.186 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -9.353 -0.877 1.977 1.00 0.00 H new ATOM 454 N HIS A 33 -9.008 -4.044 6.045 1.00 0.00 N ATOM 455 CA HIS A 33 -8.992 -5.498 5.939 1.00 0.00 C ATOM 456 C HIS A 33 -9.160 -6.145 7.311 1.00 0.00 C ATOM 457 O HIS A 33 -8.428 -7.069 7.667 1.00 0.00 O ATOM 458 CB HIS A 33 -7.688 -5.970 5.296 1.00 0.00 C ATOM 459 CG HIS A 33 -7.359 -5.261 4.018 1.00 0.00 C ATOM 460 ND1 HIS A 33 -6.306 -4.480 3.685 1.00 0.00 N flip ATOM 461 CD2 HIS A 33 -8.165 -5.313 2.900 1.00 0.00 C flip ATOM 462 CE1 HIS A 33 -6.492 -4.078 2.385 1.00 0.00 C flip ATOM 463 NE2 HIS A 33 -7.621 -4.595 1.934 1.00 0.00 N flip ATOM 0 H HIS A 33 -8.092 -3.622 6.199 1.00 0.00 H new ATOM 0 HA HIS A 33 -9.829 -5.800 5.309 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -6.871 -5.825 6.003 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -7.755 -7.040 5.101 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -9.096 -5.856 2.826 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -5.824 -3.442 1.823 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -8.007 -4.462 0.999 1.00 0.00 H new