USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 176 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 15 CYS SG : rot 149:sc= 0.423 USER MOD Set 1.2: A 18 CYS SG : rot -36:sc= -2.81 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.935 K(o=-3.3,f=-4.6) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 150:sc= -0.711 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.418 K(o=-0.42,f=-3.4!) USER MOD Single : A 27 HIS : no HD1:sc= -0.0532 X(o=-0.053,f=0) USER MOD Single : A 29 ASN : amide:sc= -0.684! X(o=-0.68!,f=-0.94) USER MOD Single : A 30 GLN : amide:sc= -0.596 K(o=-0.6,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 106 N LYS A 11 -2.228 12.996 0.806 1.00 0.00 N ATOM 107 CA LYS A 11 -1.729 11.793 1.462 1.00 0.00 C ATOM 108 C LYS A 11 -0.935 10.930 0.486 1.00 0.00 C ATOM 109 O LYS A 11 -1.260 10.830 -0.697 1.00 0.00 O ATOM 110 CB LYS A 11 -2.891 10.986 2.045 1.00 0.00 C ATOM 111 CG LYS A 11 -3.844 10.445 0.993 1.00 0.00 C ATOM 112 CD LYS A 11 -5.132 9.936 1.617 1.00 0.00 C ATOM 113 CE LYS A 11 -6.142 11.058 1.805 1.00 0.00 C ATOM 114 NZ LYS A 11 -7.127 10.744 2.876 1.00 0.00 N ATOM 0 HA LYS A 11 -1.066 12.099 2.271 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.490 10.153 2.623 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.448 11.616 2.738 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.073 11.229 0.271 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.361 9.637 0.444 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.562 9.160 0.984 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.914 9.476 2.581 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.618 11.981 2.053 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.669 11.233 0.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.798 11.533 2.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.646 9.877 2.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.627 10.602 3.777 1.00 0.00 H new ATOM 128 N PRO A 12 0.130 10.290 0.991 1.00 0.00 N ATOM 129 CA PRO A 12 0.990 9.423 0.181 1.00 0.00 C ATOM 130 C PRO A 12 0.288 8.134 -0.232 1.00 0.00 C ATOM 131 O PRO A 12 -0.366 8.078 -1.274 1.00 0.00 O ATOM 132 CB PRO A 12 2.164 9.117 1.114 1.00 0.00 C ATOM 133 CG PRO A 12 1.609 9.275 2.487 1.00 0.00 C ATOM 134 CD PRO A 12 0.576 10.364 2.393 1.00 0.00 C ATOM 0 HA PRO A 12 1.284 9.899 -0.754 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.544 8.108 0.954 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.995 9.801 0.942 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.164 8.344 2.838 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.393 9.541 3.197 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.248 10.197 3.086 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.999 11.341 2.629 1.00 0.00 H new ATOM 142 N TYR A 13 0.428 7.100 0.590 1.00 0.00 N ATOM 143 CA TYR A 13 -0.191 5.810 0.308 1.00 0.00 C ATOM 144 C TYR A 13 -1.342 5.536 1.271 1.00 0.00 C ATOM 145 O TYR A 13 -1.560 6.285 2.224 1.00 0.00 O ATOM 146 CB TYR A 13 0.846 4.691 0.405 1.00 0.00 C ATOM 147 CG TYR A 13 1.956 4.803 -0.616 1.00 0.00 C ATOM 148 CD1 TYR A 13 1.826 4.238 -1.878 1.00 0.00 C ATOM 149 CD2 TYR A 13 3.135 5.475 -0.318 1.00 0.00 C ATOM 150 CE1 TYR A 13 2.837 4.338 -2.814 1.00 0.00 C ATOM 151 CE2 TYR A 13 4.151 5.581 -1.248 1.00 0.00 C ATOM 152 CZ TYR A 13 3.998 5.011 -2.494 1.00 0.00 C ATOM 153 OH TYR A 13 5.008 5.113 -3.423 1.00 0.00 O ATOM 0 H TYR A 13 0.965 7.130 1.457 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.589 5.841 -0.706 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.281 4.696 1.404 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.345 3.731 0.281 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.918 3.711 -2.132 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.259 5.922 0.657 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.719 3.892 -3.791 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.061 6.108 -1.000 1.00 0.00 H new ATOM 0 HH TYR A 13 5.503 5.946 -3.278 1.00 0.00 H new ATOM 163 N GLU A 14 -2.076 4.458 1.015 1.00 0.00 N ATOM 164 CA GLU A 14 -3.206 4.085 1.859 1.00 0.00 C ATOM 165 C GLU A 14 -3.443 2.578 1.815 1.00 0.00 C ATOM 166 O GLU A 14 -3.807 2.025 0.776 1.00 0.00 O ATOM 167 CB GLU A 14 -4.469 4.825 1.414 1.00 0.00 C ATOM 168 CG GLU A 14 -4.666 6.163 2.106 1.00 0.00 C ATOM 169 CD GLU A 14 -5.169 6.015 3.529 1.00 0.00 C ATOM 170 OE1 GLU A 14 -4.549 5.252 4.300 1.00 0.00 O ATOM 171 OE2 GLU A 14 -6.181 6.661 3.872 1.00 0.00 O ATOM 0 H GLU A 14 -1.909 3.828 0.231 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.970 4.368 2.885 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.425 4.986 0.337 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.337 4.194 1.607 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.721 6.707 2.113 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.375 6.763 1.535 1.00 0.00 H new ATOM 178 N CYS A 15 -3.234 1.919 2.950 1.00 0.00 N ATOM 179 CA CYS A 15 -3.424 0.477 3.043 1.00 0.00 C ATOM 180 C CYS A 15 -4.874 0.099 2.756 1.00 0.00 C ATOM 181 O CYS A 15 -5.749 0.962 2.678 1.00 0.00 O ATOM 182 CB CYS A 15 -3.021 -0.023 4.432 1.00 0.00 C ATOM 183 SG CYS A 15 -2.532 -1.777 4.477 1.00 0.00 S ATOM 0 H CYS A 15 -2.933 2.361 3.818 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.789 0.003 2.295 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.193 0.584 4.799 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.855 0.128 5.117 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.631 -1.953 5.397 1.00 0.00 H new ATOM 188 N LYS A 16 -5.123 -1.197 2.599 1.00 0.00 N ATOM 189 CA LYS A 16 -6.466 -1.691 2.322 1.00 0.00 C ATOM 190 C LYS A 16 -7.032 -2.434 3.528 1.00 0.00 C ATOM 191 O LYS A 16 -8.230 -2.706 3.593 1.00 0.00 O ATOM 192 CB LYS A 16 -6.450 -2.614 1.102 1.00 0.00 C ATOM 193 CG LYS A 16 -6.011 -1.924 -0.178 1.00 0.00 C ATOM 194 CD LYS A 16 -6.258 -2.798 -1.396 1.00 0.00 C ATOM 195 CE LYS A 16 -7.717 -2.759 -1.824 1.00 0.00 C ATOM 196 NZ LYS A 16 -8.113 -3.992 -2.560 1.00 0.00 N ATOM 0 H LYS A 16 -4.411 -1.925 2.659 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.106 -0.834 2.113 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.782 -3.452 1.300 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.448 -3.028 0.957 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.550 -0.983 -0.289 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.951 -1.678 -0.115 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.627 -2.463 -2.219 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.971 -3.825 -1.172 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.350 -2.642 -0.945 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.886 -1.888 -2.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.114 -3.926 -2.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.526 -4.091 -3.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.976 -4.821 -1.947 1.00 0.00 H new ATOM 210 N GLU A 17 -6.162 -2.757 4.480 1.00 0.00 N ATOM 211 CA GLU A 17 -6.577 -3.468 5.683 1.00 0.00 C ATOM 212 C GLU A 17 -6.753 -2.503 6.852 1.00 0.00 C ATOM 213 O GLU A 17 -7.871 -2.255 7.305 1.00 0.00 O ATOM 214 CB GLU A 17 -5.552 -4.544 6.046 1.00 0.00 C ATOM 215 CG GLU A 17 -5.020 -5.308 4.845 1.00 0.00 C ATOM 216 CD GLU A 17 -5.984 -6.371 4.356 1.00 0.00 C ATOM 217 OE1 GLU A 17 -6.535 -7.106 5.203 1.00 0.00 O ATOM 218 OE2 GLU A 17 -6.188 -6.469 3.128 1.00 0.00 O ATOM 0 H GLU A 17 -5.167 -2.538 4.441 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.536 -3.944 5.480 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.717 -4.077 6.568 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.008 -5.249 6.741 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.816 -4.608 4.035 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.072 -5.776 5.108 1.00 0.00 H new ATOM 225 N CYS A 18 -5.640 -1.960 7.336 1.00 0.00 N ATOM 226 CA CYS A 18 -5.669 -1.023 8.452 1.00 0.00 C ATOM 227 C CYS A 18 -5.938 0.397 7.963 1.00 0.00 C ATOM 228 O CYS A 18 -6.147 1.311 8.762 1.00 0.00 O ATOM 229 CB CYS A 18 -4.344 -1.068 9.217 1.00 0.00 C ATOM 230 SG CYS A 18 -2.886 -0.661 8.203 1.00 0.00 S ATOM 0 H CYS A 18 -4.707 -2.153 6.972 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.478 -1.318 9.121 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.396 -0.372 10.055 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.214 -2.065 9.638 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.044 -1.139 7.004 1.00 0.00 H new ATOM 235 N ARG A 19 -5.932 0.575 6.646 1.00 0.00 N ATOM 236 CA ARG A 19 -6.175 1.883 6.050 1.00 0.00 C ATOM 237 C ARG A 19 -5.183 2.914 6.579 1.00 0.00 C ATOM 238 O ARG A 19 -5.517 4.088 6.742 1.00 0.00 O ATOM 239 CB ARG A 19 -7.606 2.341 6.340 1.00 0.00 C ATOM 240 CG ARG A 19 -8.644 1.246 6.159 1.00 0.00 C ATOM 241 CD ARG A 19 -9.158 1.196 4.729 1.00 0.00 C ATOM 242 NE ARG A 19 -9.812 2.442 4.338 1.00 0.00 N ATOM 243 CZ ARG A 19 -10.682 2.534 3.339 1.00 0.00 C ATOM 244 NH1 ARG A 19 -11.002 1.458 2.633 1.00 0.00 N ATOM 245 NH2 ARG A 19 -11.235 3.703 3.043 1.00 0.00 N ATOM 0 H ARG A 19 -5.761 -0.171 5.971 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.040 1.794 4.972 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.659 2.715 7.363 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.852 3.175 5.683 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.208 0.283 6.424 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.477 1.417 6.840 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.328 0.995 4.052 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.861 0.370 4.625 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.588 3.288 4.861 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.580 0.557 2.857 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.671 1.531 1.866 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.992 4.533 3.583 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -11.903 3.771 2.275 1.00 0.00 H new ATOM 259 N LYS A 20 -3.960 2.468 6.846 1.00 0.00 N ATOM 260 CA LYS A 20 -2.917 3.350 7.356 1.00 0.00 C ATOM 261 C LYS A 20 -2.043 3.872 6.221 1.00 0.00 C ATOM 262 O LYS A 20 -1.704 3.135 5.294 1.00 0.00 O ATOM 263 CB LYS A 20 -2.053 2.613 8.382 1.00 0.00 C ATOM 264 CG LYS A 20 -2.786 2.285 9.671 1.00 0.00 C ATOM 265 CD LYS A 20 -1.896 1.526 10.641 1.00 0.00 C ATOM 266 CE LYS A 20 -2.477 1.526 12.047 1.00 0.00 C ATOM 267 NZ LYS A 20 -1.466 1.126 13.065 1.00 0.00 N ATOM 0 H LYS A 20 -3.667 1.500 6.717 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.399 4.199 7.840 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.685 1.688 7.938 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.181 3.223 8.615 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.132 3.207 10.138 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.671 1.690 9.446 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.774 0.499 10.297 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.904 1.978 10.656 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.856 2.520 12.283 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.325 0.843 12.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.901 1.138 14.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.122 0.167 12.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.668 1.793 13.042 1.00 0.00 H new ATOM 281 N THR A 21 -1.679 5.149 6.298 1.00 0.00 N ATOM 282 CA THR A 21 -0.844 5.769 5.278 1.00 0.00 C ATOM 283 C THR A 21 0.635 5.641 5.625 1.00 0.00 C ATOM 284 O THR A 21 0.990 5.232 6.731 1.00 0.00 O ATOM 285 CB THR A 21 -1.190 7.259 5.098 1.00 0.00 C ATOM 286 OG1 THR A 21 -0.974 7.964 6.326 1.00 0.00 O ATOM 287 CG2 THR A 21 -2.636 7.429 4.657 1.00 0.00 C ATOM 0 H THR A 21 -1.950 5.774 7.057 1.00 0.00 H new ATOM 0 HA THR A 21 -1.042 5.242 4.345 1.00 0.00 H new ATOM 0 HB THR A 21 -0.540 7.670 4.325 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.195 8.911 6.203 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.857 8.489 4.536 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.790 6.916 3.708 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.299 7.004 5.411 1.00 0.00 H new ATOM 295 N PHE A 22 1.494 5.993 4.674 1.00 0.00 N ATOM 296 CA PHE A 22 2.936 5.917 4.879 1.00 0.00 C ATOM 297 C PHE A 22 3.652 7.038 4.133 1.00 0.00 C ATOM 298 O PHE A 22 3.519 7.171 2.916 1.00 0.00 O ATOM 299 CB PHE A 22 3.467 4.559 4.415 1.00 0.00 C ATOM 300 CG PHE A 22 2.913 3.400 5.194 1.00 0.00 C ATOM 301 CD1 PHE A 22 1.596 3.003 5.027 1.00 0.00 C ATOM 302 CD2 PHE A 22 3.709 2.708 6.092 1.00 0.00 C ATOM 303 CE1 PHE A 22 1.083 1.937 5.742 1.00 0.00 C ATOM 304 CE2 PHE A 22 3.202 1.641 6.809 1.00 0.00 C ATOM 305 CZ PHE A 22 1.887 1.256 6.635 1.00 0.00 C ATOM 0 H PHE A 22 1.217 6.334 3.754 1.00 0.00 H new ATOM 0 HA PHE A 22 3.133 6.032 5.945 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.227 4.425 3.360 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.554 4.555 4.498 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.963 3.532 4.330 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.737 3.006 6.233 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.055 1.637 5.603 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.833 1.109 7.505 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.488 0.424 7.196 1.00 0.00 H new ATOM 315 N ILE A 23 4.409 7.842 4.870 1.00 0.00 N ATOM 316 CA ILE A 23 5.146 8.952 4.279 1.00 0.00 C ATOM 317 C ILE A 23 6.046 8.472 3.145 1.00 0.00 C ATOM 318 O ILE A 23 6.160 9.128 2.110 1.00 0.00 O ATOM 319 CB ILE A 23 6.006 9.680 5.329 1.00 0.00 C ATOM 320 CG1 ILE A 23 5.127 10.204 6.466 1.00 0.00 C ATOM 321 CG2 ILE A 23 6.780 10.819 4.682 1.00 0.00 C ATOM 322 CD1 ILE A 23 5.903 10.560 7.715 1.00 0.00 C ATOM 0 H ILE A 23 4.529 7.746 5.878 1.00 0.00 H new ATOM 0 HA ILE A 23 4.406 9.647 3.883 1.00 0.00 H new ATOM 0 HB ILE A 23 6.721 8.971 5.746 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.587 11.085 6.120 1.00 0.00 H new ATOM 0 HG13 ILE A 23 4.380 9.450 6.714 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.383 11.324 5.437 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.431 10.421 3.904 1.00 0.00 H new ATOM 0 HG23 ILE A 23 6.081 11.530 4.241 1.00 0.00 H new ATOM 0 HD11 ILE A 23 5.216 10.924 8.479 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.422 9.676 8.085 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.631 11.337 7.482 1.00 0.00 H new ATOM 334 N GLN A 24 6.682 7.323 3.348 1.00 0.00 N ATOM 335 CA GLN A 24 7.571 6.754 2.342 1.00 0.00 C ATOM 336 C GLN A 24 7.006 5.449 1.791 1.00 0.00 C ATOM 337 O GLN A 24 6.130 4.834 2.401 1.00 0.00 O ATOM 338 CB GLN A 24 8.960 6.512 2.936 1.00 0.00 C ATOM 339 CG GLN A 24 9.819 7.765 3.005 1.00 0.00 C ATOM 340 CD GLN A 24 10.347 8.186 1.648 1.00 0.00 C ATOM 341 OE1 GLN A 24 9.809 7.795 0.611 1.00 0.00 O ATOM 342 NE2 GLN A 24 11.406 8.987 1.647 1.00 0.00 N ATOM 0 H GLN A 24 6.598 6.768 4.200 1.00 0.00 H new ATOM 0 HA GLN A 24 7.654 7.467 1.522 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.850 6.101 3.940 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.476 5.760 2.338 1.00 0.00 H new ATOM 0 HG2 GLN A 24 9.233 8.579 3.431 1.00 0.00 H new ATOM 0 HG3 GLN A 24 10.658 7.589 3.678 1.00 0.00 H new ATOM 0 HE21 GLN A 24 11.820 9.286 2.530 1.00 0.00 H new ATOM 0 HE22 GLN A 24 11.806 9.303 0.763 1.00 0.00 H new ATOM 351 N ILE A 25 7.513 5.031 0.636 1.00 0.00 N ATOM 352 CA ILE A 25 7.059 3.799 0.004 1.00 0.00 C ATOM 353 C ILE A 25 7.683 2.577 0.671 1.00 0.00 C ATOM 354 O ILE A 25 7.057 1.523 0.769 1.00 0.00 O ATOM 355 CB ILE A 25 7.396 3.778 -1.498 1.00 0.00 C ATOM 356 CG1 ILE A 25 7.030 2.423 -2.107 1.00 0.00 C ATOM 357 CG2 ILE A 25 8.872 4.081 -1.713 1.00 0.00 C ATOM 358 CD1 ILE A 25 5.541 2.164 -2.154 1.00 0.00 C ATOM 0 H ILE A 25 8.238 5.528 0.119 1.00 0.00 H new ATOM 0 HA ILE A 25 5.976 3.763 0.125 1.00 0.00 H new ATOM 0 HB ILE A 25 6.810 4.549 -1.998 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.432 2.368 -3.119 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.510 1.633 -1.530 1.00 0.00 H new ATOM 0 HG21 ILE A 25 9.096 4.063 -2.780 1.00 0.00 H new ATOM 0 HG22 ILE A 25 9.103 5.067 -1.311 1.00 0.00 H new ATOM 0 HG23 ILE A 25 9.476 3.330 -1.203 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.356 1.186 -2.598 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.136 2.186 -1.142 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.057 2.933 -2.756 1.00 0.00 H new ATOM 370 N GLY A 26 8.922 2.728 1.130 1.00 0.00 N ATOM 371 CA GLY A 26 9.610 1.630 1.783 1.00 0.00 C ATOM 372 C GLY A 26 8.834 1.081 2.964 1.00 0.00 C ATOM 373 O GLY A 26 8.427 -0.081 2.962 1.00 0.00 O ATOM 0 H GLY A 26 9.461 3.591 1.061 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.781 0.831 1.061 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.589 1.968 2.121 1.00 0.00 H new ATOM 377 N HIS A 27 8.631 1.917 3.977 1.00 0.00 N ATOM 378 CA HIS A 27 7.900 1.508 5.171 1.00 0.00 C ATOM 379 C HIS A 27 6.655 0.708 4.799 1.00 0.00 C ATOM 380 O HIS A 27 6.321 -0.281 5.453 1.00 0.00 O ATOM 381 CB HIS A 27 7.506 2.732 5.998 1.00 0.00 C ATOM 382 CG HIS A 27 8.590 3.210 6.914 1.00 0.00 C ATOM 383 ND1 HIS A 27 8.996 4.526 6.977 1.00 0.00 N ATOM 384 CD2 HIS A 27 9.353 2.540 7.809 1.00 0.00 C ATOM 385 CE1 HIS A 27 9.963 4.645 7.869 1.00 0.00 C ATOM 386 NE2 HIS A 27 10.198 3.454 8.389 1.00 0.00 N ATOM 0 H HIS A 27 8.962 2.882 3.995 1.00 0.00 H new ATOM 0 HA HIS A 27 8.554 0.872 5.767 1.00 0.00 H new ATOM 0 HB2 HIS A 27 7.228 3.542 5.323 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.622 2.492 6.589 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.306 1.483 8.027 1.00 0.00 H new ATOM 0 HE1 HIS A 27 10.474 5.560 8.129 1.00 0.00 H new ATOM 0 HE2 HIS A 27 10.894 3.247 9.105 1.00 0.00 H new ATOM 394 N LEU A 28 5.972 1.143 3.746 1.00 0.00 N ATOM 395 CA LEU A 28 4.763 0.469 3.286 1.00 0.00 C ATOM 396 C LEU A 28 5.090 -0.908 2.716 1.00 0.00 C ATOM 397 O LEU A 28 4.325 -1.857 2.882 1.00 0.00 O ATOM 398 CB LEU A 28 4.054 1.315 2.228 1.00 0.00 C ATOM 399 CG LEU A 28 2.811 0.692 1.591 1.00 0.00 C ATOM 400 CD1 LEU A 28 1.807 0.292 2.661 1.00 0.00 C ATOM 401 CD2 LEU A 28 2.179 1.656 0.598 1.00 0.00 C ATOM 0 H LEU A 28 6.235 1.960 3.194 1.00 0.00 H new ATOM 0 HA LEU A 28 4.101 0.340 4.143 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.768 2.264 2.682 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.768 1.543 1.436 1.00 0.00 H new ATOM 0 HG LEU A 28 3.114 -0.205 1.052 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.929 -0.149 2.189 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.262 -0.435 3.333 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.509 1.174 3.228 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.296 1.195 0.155 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.890 2.572 1.114 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.897 1.892 -0.187 1.00 0.00 H new ATOM 413 N ASN A 29 6.234 -1.009 2.046 1.00 0.00 N ATOM 414 CA ASN A 29 6.664 -2.270 1.454 1.00 0.00 C ATOM 415 C ASN A 29 6.940 -3.312 2.533 1.00 0.00 C ATOM 416 O ASN A 29 6.778 -4.511 2.307 1.00 0.00 O ATOM 417 CB ASN A 29 7.917 -2.057 0.602 1.00 0.00 C ATOM 418 CG ASN A 29 7.586 -1.716 -0.838 1.00 0.00 C ATOM 419 OD1 ASN A 29 7.807 -2.519 -1.744 1.00 0.00 O ATOM 420 ND2 ASN A 29 7.054 -0.519 -1.055 1.00 0.00 N ATOM 0 H ASN A 29 6.879 -0.233 1.900 1.00 0.00 H new ATOM 0 HA ASN A 29 5.858 -2.637 0.818 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.515 -1.255 1.034 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.528 -2.959 0.628 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.811 -0.233 -2.004 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.888 0.115 -0.273 1.00 0.00 H new ATOM 427 N GLN A 30 7.356 -2.845 3.706 1.00 0.00 N ATOM 428 CA GLN A 30 7.655 -3.737 4.820 1.00 0.00 C ATOM 429 C GLN A 30 6.404 -4.013 5.647 1.00 0.00 C ATOM 430 O GLN A 30 6.309 -5.036 6.326 1.00 0.00 O ATOM 431 CB GLN A 30 8.744 -3.132 5.707 1.00 0.00 C ATOM 432 CG GLN A 30 10.156 -3.450 5.240 1.00 0.00 C ATOM 433 CD GLN A 30 10.385 -3.087 3.786 1.00 0.00 C ATOM 434 OE1 GLN A 30 10.246 -1.928 3.395 1.00 0.00 O ATOM 435 NE2 GLN A 30 10.739 -4.078 2.977 1.00 0.00 N ATOM 0 H GLN A 30 7.493 -1.855 3.909 1.00 0.00 H new ATOM 0 HA GLN A 30 8.013 -4.681 4.410 1.00 0.00 H new ATOM 0 HB2 GLN A 30 8.616 -2.050 5.739 1.00 0.00 H new ATOM 0 HB3 GLN A 30 8.616 -3.498 6.726 1.00 0.00 H new ATOM 0 HG2 GLN A 30 10.870 -2.911 5.862 1.00 0.00 H new ATOM 0 HG3 GLN A 30 10.350 -4.513 5.380 1.00 0.00 H new ATOM 0 HE21 GLN A 30 10.843 -5.024 3.344 1.00 0.00 H new ATOM 0 HE22 GLN A 30 10.908 -3.894 1.988 1.00 0.00 H new ATOM 444 N HIS A 31 5.446 -3.093 5.587 1.00 0.00 N ATOM 445 CA HIS A 31 4.199 -3.238 6.330 1.00 0.00 C ATOM 446 C HIS A 31 3.238 -4.172 5.603 1.00 0.00 C ATOM 447 O HIS A 31 2.581 -5.010 6.222 1.00 0.00 O ATOM 448 CB HIS A 31 3.543 -1.872 6.537 1.00 0.00 C ATOM 449 CG HIS A 31 2.099 -1.954 6.926 1.00 0.00 C ATOM 450 ND1 HIS A 31 1.671 -1.941 8.236 1.00 0.00 N ATOM 451 CD2 HIS A 31 0.982 -2.049 6.167 1.00 0.00 C ATOM 452 CE1 HIS A 31 0.353 -2.026 8.267 1.00 0.00 C ATOM 453 NE2 HIS A 31 -0.090 -2.092 7.024 1.00 0.00 N ATOM 0 H HIS A 31 5.509 -2.240 5.032 1.00 0.00 H new ATOM 0 HA HIS A 31 4.433 -3.672 7.302 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.089 -1.329 7.309 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.631 -1.293 5.618 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.277 -1.876 9.054 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.942 -2.084 5.088 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.258 -2.039 9.157 1.00 0.00 H new