USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=9 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 162:sc= -0.678 USER MOD Set 1.2: A 16 CYS SG : rot -29:sc= -0.155 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -2.01 K(o=-5.7,f=-12) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -2.88! C(o=-5.7!,f=-9.4!) USER MOD Set 2.1: A 9 LYS NZ :NH3+ -118:sc= 0.674 (180deg=0) USER MOD Set 2.2: A 21 THR OG1 : rot 180:sc= 0.613 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+ -146:sc= 0.202 (180deg=-0.0567) 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= -0.0249 X(o=-0.025,f=-0.025) USER MOD Single : A 30 GLN : amide:sc= -1.32 X(o=-1.3,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 4.991 5.162 -5.078 1.00 0.00 N ATOM 82 CA LYS A 9 5.055 5.229 -3.623 1.00 0.00 C ATOM 83 C LYS A 9 5.778 4.012 -3.053 1.00 0.00 C ATOM 84 O LYS A 9 5.659 2.896 -3.560 1.00 0.00 O ATOM 85 CB LYS A 9 3.646 5.320 -3.033 1.00 0.00 C ATOM 86 CG LYS A 9 2.813 6.448 -3.619 1.00 0.00 C ATOM 87 CD LYS A 9 1.347 6.310 -3.245 1.00 0.00 C ATOM 88 CE LYS A 9 0.472 7.245 -4.067 1.00 0.00 C ATOM 89 NZ LYS A 9 0.687 8.672 -3.698 1.00 0.00 N ATOM 0 HA LYS A 9 5.615 6.123 -3.350 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.130 4.374 -3.199 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.721 5.457 -1.954 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.192 7.405 -3.261 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.914 6.450 -4.704 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.026 5.280 -3.400 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.219 6.528 -2.185 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.688 7.107 -5.126 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.576 6.985 -3.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.199 9.072 -3.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.425 8.734 -2.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.985 9.207 -4.539 1.00 0.00 H new ATOM 103 N PRO A 10 6.544 4.230 -1.974 1.00 0.00 N ATOM 104 CA PRO A 10 7.299 3.162 -1.311 1.00 0.00 C ATOM 105 C PRO A 10 6.391 2.172 -0.589 1.00 0.00 C ATOM 106 O PRO A 10 6.515 0.960 -0.763 1.00 0.00 O ATOM 107 CB PRO A 10 8.173 3.917 -0.307 1.00 0.00 C ATOM 108 CG PRO A 10 7.433 5.180 -0.035 1.00 0.00 C ATOM 109 CD PRO A 10 6.732 5.534 -1.317 1.00 0.00 C ATOM 0 HA PRO A 10 7.865 2.561 -2.022 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.318 3.339 0.605 1.00 0.00 H new ATOM 0 HB3 PRO A 10 9.163 4.119 -0.717 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.718 5.046 0.777 1.00 0.00 H new ATOM 0 HG3 PRO A 10 8.115 5.974 0.269 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.780 6.031 -1.130 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.330 6.210 -1.929 1.00 0.00 H new ATOM 117 N TYR A 11 5.479 2.697 0.222 1.00 0.00 N ATOM 118 CA TYR A 11 4.551 1.859 0.972 1.00 0.00 C ATOM 119 C TYR A 11 3.506 1.241 0.048 1.00 0.00 C ATOM 120 O TYR A 11 2.889 1.933 -0.762 1.00 0.00 O ATOM 121 CB TYR A 11 3.862 2.677 2.065 1.00 0.00 C ATOM 122 CG TYR A 11 4.821 3.470 2.923 1.00 0.00 C ATOM 123 CD1 TYR A 11 5.204 4.757 2.565 1.00 0.00 C ATOM 124 CD2 TYR A 11 5.345 2.933 4.093 1.00 0.00 C ATOM 125 CE1 TYR A 11 6.081 5.485 3.346 1.00 0.00 C ATOM 126 CE2 TYR A 11 6.221 3.655 4.881 1.00 0.00 C ATOM 127 CZ TYR A 11 6.586 4.930 4.503 1.00 0.00 C ATOM 128 OH TYR A 11 7.459 5.652 5.284 1.00 0.00 O ATOM 0 H TYR A 11 5.363 3.698 0.377 1.00 0.00 H new ATOM 0 HA TYR A 11 5.121 1.054 1.435 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.151 3.361 1.602 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.288 2.005 2.703 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.809 5.196 1.661 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.063 1.934 4.391 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.369 6.483 3.052 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.618 3.223 5.788 1.00 0.00 H new ATOM 0 HH TYR A 11 7.720 5.118 6.063 1.00 0.00 H new ATOM 138 N VAL A 12 3.312 -0.068 0.177 1.00 0.00 N ATOM 139 CA VAL A 12 2.340 -0.781 -0.643 1.00 0.00 C ATOM 140 C VAL A 12 1.614 -1.849 0.167 1.00 0.00 C ATOM 141 O VAL A 12 2.234 -2.775 0.690 1.00 0.00 O ATOM 142 CB VAL A 12 3.013 -1.445 -1.860 1.00 0.00 C ATOM 143 CG1 VAL A 12 1.995 -2.236 -2.667 1.00 0.00 C ATOM 144 CG2 VAL A 12 3.696 -0.398 -2.727 1.00 0.00 C ATOM 0 H VAL A 12 3.815 -0.656 0.842 1.00 0.00 H new ATOM 0 HA VAL A 12 1.619 -0.042 -0.993 1.00 0.00 H new ATOM 0 HB VAL A 12 3.773 -2.138 -1.500 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.488 -2.698 -3.522 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.556 -3.011 -2.039 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.210 -1.567 -3.019 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.166 -0.884 -3.582 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.957 0.321 -3.080 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.455 0.120 -2.141 1.00 0.00 H new ATOM 154 N CYS A 13 0.296 -1.713 0.267 1.00 0.00 N ATOM 155 CA CYS A 13 -0.517 -2.665 1.014 1.00 0.00 C ATOM 156 C CYS A 13 -0.265 -4.091 0.532 1.00 0.00 C ATOM 157 O CYS A 13 0.179 -4.307 -0.595 1.00 0.00 O ATOM 158 CB CYS A 13 -2.001 -2.322 0.873 1.00 0.00 C ATOM 159 SG CYS A 13 -3.126 -3.644 1.425 1.00 0.00 S ATOM 0 H CYS A 13 -0.232 -0.952 -0.160 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.235 -2.600 2.065 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.210 -1.419 1.446 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.212 -2.093 -0.171 1.00 0.00 H new ATOM 0 HG CYS A 13 -4.309 -3.147 1.637 1.00 0.00 H new ATOM 164 N SER A 14 -0.553 -5.061 1.394 1.00 0.00 N ATOM 165 CA SER A 14 -0.355 -6.466 1.058 1.00 0.00 C ATOM 166 C SER A 14 -1.688 -7.148 0.766 1.00 0.00 C ATOM 167 O SER A 14 -1.769 -8.042 -0.076 1.00 0.00 O ATOM 168 CB SER A 14 0.362 -7.189 2.200 1.00 0.00 C ATOM 169 OG SER A 14 -0.295 -6.967 3.436 1.00 0.00 O ATOM 0 H SER A 14 -0.924 -4.900 2.330 1.00 0.00 H new ATOM 0 HA SER A 14 0.263 -6.516 0.161 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.399 -8.258 1.991 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.393 -6.841 2.265 1.00 0.00 H new ATOM 0 HG SER A 14 0.181 -7.441 4.149 1.00 0.00 H new ATOM 175 N ASP A 15 -2.730 -6.719 1.469 1.00 0.00 N ATOM 176 CA ASP A 15 -4.061 -7.287 1.286 1.00 0.00 C ATOM 177 C ASP A 15 -4.512 -7.157 -0.166 1.00 0.00 C ATOM 178 O ASP A 15 -4.704 -8.156 -0.859 1.00 0.00 O ATOM 179 CB ASP A 15 -5.066 -6.595 2.209 1.00 0.00 C ATOM 180 CG ASP A 15 -4.931 -7.043 3.651 1.00 0.00 C ATOM 181 OD1 ASP A 15 -4.083 -6.476 4.372 1.00 0.00 O ATOM 182 OD2 ASP A 15 -5.673 -7.960 4.059 1.00 0.00 O ATOM 0 H ASP A 15 -2.679 -5.980 2.171 1.00 0.00 H new ATOM 0 HA ASP A 15 -4.015 -8.346 1.541 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -4.924 -5.516 2.152 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.078 -6.802 1.860 1.00 0.00 H new ATOM 187 N CYS A 16 -4.680 -5.919 -0.619 1.00 0.00 N ATOM 188 CA CYS A 16 -5.110 -5.658 -1.987 1.00 0.00 C ATOM 189 C CYS A 16 -3.914 -5.351 -2.884 1.00 0.00 C ATOM 190 O CYS A 16 -3.828 -5.840 -4.010 1.00 0.00 O ATOM 191 CB CYS A 16 -6.098 -4.489 -2.019 1.00 0.00 C ATOM 192 SG CYS A 16 -5.463 -2.958 -1.264 1.00 0.00 S ATOM 0 H CYS A 16 -4.525 -5.081 -0.058 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.604 -6.554 -2.363 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.370 -4.285 -3.055 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.011 -4.785 -1.502 1.00 0.00 H new ATOM 0 HG CYS A 16 -4.602 -3.256 -0.337 1.00 0.00 H new ATOM 197 N GLY A 17 -2.993 -4.538 -2.376 1.00 0.00 N ATOM 198 CA GLY A 17 -1.815 -4.180 -3.143 1.00 0.00 C ATOM 199 C GLY A 17 -1.758 -2.699 -3.462 1.00 0.00 C ATOM 200 O GLY A 17 -1.057 -2.281 -4.384 1.00 0.00 O ATOM 0 H GLY A 17 -3.042 -4.121 -1.446 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.922 -4.463 -2.585 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.804 -4.749 -4.072 1.00 0.00 H new ATOM 204 N LYS A 18 -2.498 -1.903 -2.698 1.00 0.00 N ATOM 205 CA LYS A 18 -2.530 -0.459 -2.903 1.00 0.00 C ATOM 206 C LYS A 18 -1.189 0.171 -2.543 1.00 0.00 C ATOM 207 O LYS A 18 -0.326 -0.477 -1.951 1.00 0.00 O ATOM 208 CB LYS A 18 -3.644 0.171 -2.063 1.00 0.00 C ATOM 209 CG LYS A 18 -4.229 1.431 -2.677 1.00 0.00 C ATOM 210 CD LYS A 18 -5.562 1.792 -2.044 1.00 0.00 C ATOM 211 CE LYS A 18 -6.078 3.128 -2.555 1.00 0.00 C ATOM 212 NZ LYS A 18 -5.293 4.271 -2.012 1.00 0.00 N ATOM 0 H LYS A 18 -3.084 -2.233 -1.931 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.728 -0.271 -3.958 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.441 -0.560 -1.925 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.253 0.407 -1.073 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.529 2.257 -2.550 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.361 1.287 -3.749 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.292 1.012 -2.261 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.452 1.834 -0.960 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.033 3.142 -3.644 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.126 3.243 -2.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.921 5.088 -1.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.869 4.000 -1.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.540 4.525 -2.683 1.00 0.00 H new ATOM 226 N ALA A 19 -1.021 1.440 -2.902 1.00 0.00 N ATOM 227 CA ALA A 19 0.214 2.158 -2.613 1.00 0.00 C ATOM 228 C ALA A 19 -0.067 3.446 -1.846 1.00 0.00 C ATOM 229 O ALA A 19 -1.098 4.088 -2.047 1.00 0.00 O ATOM 230 CB ALA A 19 0.962 2.463 -3.903 1.00 0.00 C ATOM 0 H ALA A 19 -1.725 1.991 -3.393 1.00 0.00 H new ATOM 0 HA ALA A 19 0.838 1.520 -1.986 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.882 2.999 -3.672 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.204 1.530 -4.413 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.336 3.078 -4.550 1.00 0.00 H new ATOM 236 N PHE A 20 0.857 3.818 -0.966 1.00 0.00 N ATOM 237 CA PHE A 20 0.708 5.029 -0.167 1.00 0.00 C ATOM 238 C PHE A 20 2.052 5.727 0.019 1.00 0.00 C ATOM 239 O PHE A 20 3.083 5.078 0.196 1.00 0.00 O ATOM 240 CB PHE A 20 0.101 4.693 1.197 1.00 0.00 C ATOM 241 CG PHE A 20 -1.210 3.967 1.108 1.00 0.00 C ATOM 242 CD1 PHE A 20 -1.245 2.588 0.973 1.00 0.00 C ATOM 243 CD2 PHE A 20 -2.407 4.662 1.161 1.00 0.00 C ATOM 244 CE1 PHE A 20 -2.450 1.917 0.890 1.00 0.00 C ATOM 245 CE2 PHE A 20 -3.616 3.996 1.078 1.00 0.00 C ATOM 246 CZ PHE A 20 -3.637 2.621 0.944 1.00 0.00 C ATOM 0 H PHE A 20 1.717 3.298 -0.788 1.00 0.00 H new ATOM 0 HA PHE A 20 0.039 5.705 -0.698 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.808 4.083 1.760 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.041 5.616 1.759 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.320 2.032 0.932 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.396 5.737 1.268 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.464 0.842 0.783 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -4.542 4.550 1.118 1.00 0.00 H new ATOM 0 HZ PHE A 20 -4.580 2.098 0.882 1.00 0.00 H new ATOM 256 N THR A 21 2.032 7.056 -0.023 1.00 0.00 N ATOM 257 CA THR A 21 3.248 7.843 0.139 1.00 0.00 C ATOM 258 C THR A 21 3.744 7.799 1.580 1.00 0.00 C ATOM 259 O THR A 21 4.939 7.638 1.831 1.00 0.00 O ATOM 260 CB THR A 21 3.025 9.311 -0.270 1.00 0.00 C ATOM 261 OG1 THR A 21 2.715 9.389 -1.666 1.00 0.00 O ATOM 262 CG2 THR A 21 4.259 10.150 0.028 1.00 0.00 C ATOM 0 H THR A 21 1.187 7.609 -0.168 1.00 0.00 H new ATOM 0 HA THR A 21 4.000 7.401 -0.515 1.00 0.00 H new ATOM 0 HB THR A 21 2.190 9.703 0.310 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.573 10.325 -1.918 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.077 11.183 -0.269 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.475 10.113 1.096 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.110 9.756 -0.528 1.00 0.00 H new ATOM 270 N PHE A 22 2.820 7.941 2.524 1.00 0.00 N ATOM 271 CA PHE A 22 3.165 7.917 3.941 1.00 0.00 C ATOM 272 C PHE A 22 2.744 6.597 4.580 1.00 0.00 C ATOM 273 O PHE A 22 1.771 5.971 4.158 1.00 0.00 O ATOM 274 CB PHE A 22 2.497 9.085 4.669 1.00 0.00 C ATOM 275 CG PHE A 22 2.926 10.432 4.161 1.00 0.00 C ATOM 276 CD1 PHE A 22 4.069 11.041 4.652 1.00 0.00 C ATOM 277 CD2 PHE A 22 2.185 11.089 3.191 1.00 0.00 C ATOM 278 CE1 PHE A 22 4.466 12.281 4.186 1.00 0.00 C ATOM 279 CE2 PHE A 22 2.578 12.328 2.721 1.00 0.00 C ATOM 280 CZ PHE A 22 3.719 12.925 3.220 1.00 0.00 C ATOM 0 H PHE A 22 1.827 8.074 2.334 1.00 0.00 H new ATOM 0 HA PHE A 22 4.247 8.014 4.029 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.415 8.995 4.568 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.724 9.017 5.733 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.657 10.542 5.408 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.291 10.628 2.798 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.359 12.745 4.577 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.993 12.829 1.964 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.026 13.894 2.855 1.00 0.00 H new ATOM 290 N LYS A 23 3.484 6.179 5.602 1.00 0.00 N ATOM 291 CA LYS A 23 3.189 4.935 6.302 1.00 0.00 C ATOM 292 C LYS A 23 1.837 5.012 7.003 1.00 0.00 C ATOM 293 O LYS A 23 0.997 4.124 6.853 1.00 0.00 O ATOM 294 CB LYS A 23 4.288 4.627 7.322 1.00 0.00 C ATOM 295 CG LYS A 23 4.111 3.291 8.023 1.00 0.00 C ATOM 296 CD LYS A 23 5.439 2.735 8.506 1.00 0.00 C ATOM 297 CE LYS A 23 5.364 1.234 8.738 1.00 0.00 C ATOM 298 NZ LYS A 23 6.564 0.722 9.455 1.00 0.00 N ATOM 0 H LYS A 23 4.293 6.684 5.964 1.00 0.00 H new ATOM 0 HA LYS A 23 3.151 4.133 5.565 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.254 4.638 6.817 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.311 5.420 8.070 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.436 3.410 8.870 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.644 2.580 7.341 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.214 2.952 7.771 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.728 3.233 9.431 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.469 1.000 9.315 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.268 0.723 7.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.474 -0.305 9.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.416 0.922 8.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.642 1.191 10.380 1.00 0.00 H new ATOM 312 N SER A 24 1.632 6.079 7.769 1.00 0.00 N ATOM 313 CA SER A 24 0.382 6.271 8.495 1.00 0.00 C ATOM 314 C SER A 24 -0.817 5.962 7.603 1.00 0.00 C ATOM 315 O SER A 24 -1.735 5.248 8.005 1.00 0.00 O ATOM 316 CB SER A 24 0.286 7.705 9.018 1.00 0.00 C ATOM 317 OG SER A 24 -0.692 7.812 10.038 1.00 0.00 O ATOM 0 H SER A 24 2.316 6.824 7.903 1.00 0.00 H new ATOM 0 HA SER A 24 0.372 5.582 9.340 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.255 8.020 9.405 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.036 8.378 8.198 1.00 0.00 H new ATOM 0 HG SER A 24 -0.733 8.738 10.357 1.00 0.00 H new ATOM 323 N GLN A 25 -0.801 6.506 6.391 1.00 0.00 N ATOM 324 CA GLN A 25 -1.886 6.290 5.442 1.00 0.00 C ATOM 325 C GLN A 25 -2.139 4.800 5.234 1.00 0.00 C ATOM 326 O GLN A 25 -3.283 4.344 5.257 1.00 0.00 O ATOM 327 CB GLN A 25 -1.563 6.956 4.103 1.00 0.00 C ATOM 328 CG GLN A 25 -1.907 8.436 4.062 1.00 0.00 C ATOM 329 CD GLN A 25 -3.399 8.686 3.957 1.00 0.00 C ATOM 330 OE1 GLN A 25 -4.038 8.296 2.979 1.00 0.00 O ATOM 331 NE2 GLN A 25 -3.963 9.338 4.966 1.00 0.00 N ATOM 0 H GLN A 25 -0.048 7.100 6.043 1.00 0.00 H new ATOM 0 HA GLN A 25 -2.789 6.740 5.854 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.501 6.832 3.892 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.107 6.443 3.310 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -1.524 8.919 4.961 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -1.404 8.899 3.213 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.396 9.643 5.757 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.964 9.534 4.951 1.00 0.00 H new ATOM 340 N LEU A 26 -1.064 4.046 5.030 1.00 0.00 N ATOM 341 CA LEU A 26 -1.169 2.607 4.818 1.00 0.00 C ATOM 342 C LEU A 26 -1.750 1.916 6.047 1.00 0.00 C ATOM 343 O LEU A 26 -2.756 1.211 5.957 1.00 0.00 O ATOM 344 CB LEU A 26 0.204 2.019 4.489 1.00 0.00 C ATOM 345 CG LEU A 26 0.271 0.496 4.368 1.00 0.00 C ATOM 346 CD1 LEU A 26 -0.575 0.015 3.200 1.00 0.00 C ATOM 347 CD2 LEU A 26 1.713 0.036 4.210 1.00 0.00 C ATOM 0 H LEU A 26 -0.110 4.407 5.007 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.841 2.437 3.977 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.547 2.453 3.550 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.906 2.333 5.261 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.130 0.061 5.283 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.515 -1.071 3.130 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.612 0.312 3.356 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.205 0.459 2.276 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.741 -1.050 4.125 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.141 0.481 3.312 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.292 0.347 5.080 1.00 0.00 H new ATOM 359 N ILE A 27 -1.111 2.123 7.193 1.00 0.00 N ATOM 360 CA ILE A 27 -1.567 1.523 8.441 1.00 0.00 C ATOM 361 C ILE A 27 -3.081 1.632 8.583 1.00 0.00 C ATOM 362 O ILE A 27 -3.759 0.652 8.890 1.00 0.00 O ATOM 363 CB ILE A 27 -0.899 2.184 9.661 1.00 0.00 C ATOM 364 CG1 ILE A 27 0.620 2.019 9.590 1.00 0.00 C ATOM 365 CG2 ILE A 27 -1.443 1.588 10.950 1.00 0.00 C ATOM 366 CD1 ILE A 27 1.378 3.034 10.418 1.00 0.00 C ATOM 0 H ILE A 27 -0.276 2.702 7.283 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.283 0.471 8.407 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.130 3.249 9.651 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.885 1.017 9.927 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.938 2.100 8.551 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.961 2.065 11.803 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.519 1.753 11.002 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.239 0.517 10.970 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.449 2.857 10.320 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.143 4.039 10.067 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.089 2.939 11.465 1.00 0.00 H new ATOM 378 N VAL A 28 -3.606 2.832 8.355 1.00 0.00 N ATOM 379 CA VAL A 28 -5.041 3.070 8.454 1.00 0.00 C ATOM 380 C VAL A 28 -5.802 2.295 7.384 1.00 0.00 C ATOM 381 O VAL A 28 -6.854 1.715 7.652 1.00 0.00 O ATOM 382 CB VAL A 28 -5.373 4.568 8.322 1.00 0.00 C ATOM 383 CG1 VAL A 28 -6.876 4.791 8.389 1.00 0.00 C ATOM 384 CG2 VAL A 28 -4.658 5.369 9.400 1.00 0.00 C ATOM 0 H VAL A 28 -3.059 3.654 8.100 1.00 0.00 H new ATOM 0 HA VAL A 28 -5.352 2.723 9.440 1.00 0.00 H new ATOM 0 HB VAL A 28 -5.022 4.915 7.350 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -7.090 5.855 8.294 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -7.361 4.249 7.577 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -7.255 4.428 9.344 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.904 6.425 9.292 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.976 5.021 10.383 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.581 5.235 9.299 1.00 0.00 H new ATOM 394 N HIS A 29 -5.263 2.291 6.169 1.00 0.00 N ATOM 395 CA HIS A 29 -5.890 1.586 5.056 1.00 0.00 C ATOM 396 C HIS A 29 -5.992 0.092 5.348 1.00 0.00 C ATOM 397 O HIS A 29 -7.084 -0.476 5.345 1.00 0.00 O ATOM 398 CB HIS A 29 -5.097 1.814 3.769 1.00 0.00 C ATOM 399 CG HIS A 29 -5.290 0.735 2.748 1.00 0.00 C ATOM 400 ND1 HIS A 29 -6.339 0.725 1.853 1.00 0.00 N ATOM 401 CD2 HIS A 29 -4.560 -0.374 2.483 1.00 0.00 C ATOM 402 CE1 HIS A 29 -6.246 -0.344 1.082 1.00 0.00 C ATOM 403 NE2 HIS A 29 -5.175 -1.027 1.443 1.00 0.00 N ATOM 0 H HIS A 29 -4.394 2.768 5.930 1.00 0.00 H new ATOM 0 HA HIS A 29 -6.897 1.982 4.928 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -5.391 2.770 3.335 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -4.037 1.887 4.013 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -7.072 1.432 1.795 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -3.662 -0.687 2.994 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -6.930 -0.613 0.291 1.00 0.00 H new ATOM 411 N GLN A 30 -4.848 -0.537 5.598 1.00 0.00 N ATOM 412 CA GLN A 30 -4.810 -1.965 5.890 1.00 0.00 C ATOM 413 C GLN A 30 -6.003 -2.378 6.746 1.00 0.00 C ATOM 414 O GLN A 30 -6.446 -3.524 6.699 1.00 0.00 O ATOM 415 CB GLN A 30 -3.506 -2.326 6.602 1.00 0.00 C ATOM 416 CG GLN A 30 -2.266 -2.109 5.750 1.00 0.00 C ATOM 417 CD GLN A 30 -1.017 -2.699 6.375 1.00 0.00 C ATOM 418 OE1 GLN A 30 -1.083 -3.374 7.403 1.00 0.00 O ATOM 419 NE2 GLN A 30 0.130 -2.448 5.756 1.00 0.00 N ATOM 0 H GLN A 30 -3.936 -0.081 5.604 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.861 -2.505 4.945 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.421 -1.730 7.511 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.547 -3.371 6.909 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.422 -2.556 4.768 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.119 -1.040 5.594 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.138 -1.884 4.906 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.003 -2.820 6.130 1.00 0.00 H new ATOM 428 N GLY A 31 -6.518 -1.434 7.528 1.00 0.00 N ATOM 429 CA GLY A 31 -7.655 -1.720 8.384 1.00 0.00 C ATOM 430 C GLY A 31 -8.866 -2.189 7.603 1.00 0.00 C ATOM 431 O GLY A 31 -9.466 -3.213 7.931 1.00 0.00 O ATOM 0 H GLY A 31 -6.169 -0.477 7.584 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.376 -2.484 9.109 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -7.915 -0.824 8.948 1.00 0.00 H new ATOM 435 N ILE A 32 -9.227 -1.439 6.568 1.00 0.00 N ATOM 436 CA ILE A 32 -10.375 -1.785 5.738 1.00 0.00 C ATOM 437 C ILE A 32 -10.436 -3.287 5.483 1.00 0.00 C ATOM 438 O ILE A 32 -11.516 -3.855 5.313 1.00 0.00 O ATOM 439 CB ILE A 32 -10.335 -1.046 4.387 1.00 0.00 C ATOM 440 CG1 ILE A 32 -9.305 -1.692 3.459 1.00 0.00 C ATOM 441 CG2 ILE A 32 -10.018 0.427 4.597 1.00 0.00 C ATOM 442 CD1 ILE A 32 -9.318 -1.127 2.055 1.00 0.00 C ATOM 0 H ILE A 32 -8.742 -0.588 6.284 1.00 0.00 H new ATOM 0 HA ILE A 32 -11.266 -1.476 6.285 1.00 0.00 H new ATOM 0 HB ILE A 32 -11.316 -1.122 3.919 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -8.311 -1.561 3.886 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -9.492 -2.765 3.412 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -9.993 0.935 3.633 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -10.786 0.878 5.225 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -9.047 0.525 5.083 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -8.563 -1.632 1.453 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -10.301 -1.282 1.609 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -9.100 -0.060 2.090 1.00 0.00 H new ATOM 454 N HIS A 33 -9.271 -3.925 5.458 1.00 0.00 N ATOM 455 CA HIS A 33 -9.192 -5.363 5.225 1.00 0.00 C ATOM 456 C HIS A 33 -9.337 -6.134 6.534 1.00 0.00 C ATOM 457 O HIS A 33 -10.208 -6.994 6.668 1.00 0.00 O ATOM 458 CB HIS A 33 -7.866 -5.721 4.554 1.00 0.00 C ATOM 459 CG HIS A 33 -7.592 -4.931 3.311 1.00 0.00 C ATOM 460 ND1 HIS A 33 -8.374 -5.015 2.178 1.00 0.00 N ATOM 461 CD2 HIS A 33 -6.616 -4.037 3.027 1.00 0.00 C ATOM 462 CE1 HIS A 33 -7.890 -4.208 1.251 1.00 0.00 C ATOM 463 NE2 HIS A 33 -6.824 -3.603 1.741 1.00 0.00 N ATOM 0 H HIS A 33 -8.369 -3.470 5.596 1.00 0.00 H new ATOM 0 HA HIS A 33 -10.012 -5.644 4.564 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -7.054 -5.560 5.263 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -7.868 -6.783 4.307 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -5.822 -3.724 3.688 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -8.297 -4.067 0.261 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -6.248 -2.923 1.245 1.00 0.00 H new