USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 211 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 -10:sc= -1.97 USER MOD Set 1.2: A 18 CYS SG : rot -46:sc= 0.319 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.54 K(o=-9.7,f=-12) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -6.51! K(o=-9.7!,f=-8.4) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0363 K(o=-0.036,f=-1.4) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.0558 K(o=-0.056,f=-1.7) USER MOD Single : A 25 ASN : amide:sc= -0.067 K(o=-0.067,f=-1.8) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.138 K(o=-0.14,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.189 -8.089 1.693 1.00 0.00 N ATOM 103 CA LYS A 11 -5.904 -6.918 1.199 1.00 0.00 C ATOM 104 C LYS A 11 -5.156 -6.276 0.035 1.00 0.00 C ATOM 105 O LYS A 11 -3.954 -6.472 -0.146 1.00 0.00 O ATOM 106 CB LYS A 11 -6.092 -5.897 2.323 1.00 0.00 C ATOM 107 CG LYS A 11 -7.372 -6.096 3.117 1.00 0.00 C ATOM 108 CD LYS A 11 -7.189 -7.126 4.219 1.00 0.00 C ATOM 109 CE LYS A 11 -7.507 -8.531 3.728 1.00 0.00 C ATOM 110 NZ LYS A 11 -8.944 -8.872 3.915 1.00 0.00 N ATOM 0 HA LYS A 11 -6.882 -7.243 0.845 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.241 -5.955 3.001 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.091 -4.894 1.896 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.682 -5.146 3.553 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.171 -6.416 2.448 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.163 -7.091 4.584 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.836 -6.879 5.061 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.249 -8.614 2.672 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.890 -9.252 4.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.120 -9.837 3.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.185 -8.818 4.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.532 -8.200 3.382 1.00 0.00 H new ATOM 124 N PRO A 12 -5.881 -5.489 -0.774 1.00 0.00 N ATOM 125 CA PRO A 12 -5.306 -4.800 -1.933 1.00 0.00 C ATOM 126 C PRO A 12 -4.358 -3.677 -1.528 1.00 0.00 C ATOM 127 O PRO A 12 -3.735 -3.041 -2.379 1.00 0.00 O ATOM 128 CB PRO A 12 -6.532 -4.232 -2.653 1.00 0.00 C ATOM 129 CG PRO A 12 -7.563 -4.087 -1.587 1.00 0.00 C ATOM 130 CD PRO A 12 -7.319 -5.211 -0.618 1.00 0.00 C ATOM 0 HA PRO A 12 -4.706 -5.470 -2.549 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.308 -3.273 -3.120 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.872 -4.900 -3.444 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.479 -3.120 -1.092 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.568 -4.144 -2.006 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.564 -4.921 0.404 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.925 -6.085 -0.855 1.00 0.00 H new ATOM 138 N TYR A 13 -4.254 -3.438 -0.226 1.00 0.00 N ATOM 139 CA TYR A 13 -3.383 -2.389 0.291 1.00 0.00 C ATOM 140 C TYR A 13 -2.343 -2.966 1.247 1.00 0.00 C ATOM 141 O TYR A 13 -2.665 -3.365 2.367 1.00 0.00 O ATOM 142 CB TYR A 13 -4.209 -1.317 1.005 1.00 0.00 C ATOM 143 CG TYR A 13 -5.207 -0.624 0.106 1.00 0.00 C ATOM 144 CD1 TYR A 13 -4.841 0.485 -0.647 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.517 -1.076 0.010 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.750 1.123 -1.469 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.433 -0.446 -0.810 1.00 0.00 C ATOM 148 CZ TYR A 13 -7.044 0.653 -1.548 1.00 0.00 C ATOM 149 OH TYR A 13 -7.953 1.284 -2.365 1.00 0.00 O ATOM 0 H TYR A 13 -4.762 -3.956 0.491 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.863 -1.936 -0.553 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.741 -1.775 1.839 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.535 -0.572 1.428 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.828 0.855 -0.589 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.825 -1.936 0.587 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.449 1.985 -2.046 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.447 -0.811 -0.873 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.818 0.827 -2.306 1.00 0.00 H new ATOM 159 N LYS A 14 -1.094 -3.007 0.797 1.00 0.00 N ATOM 160 CA LYS A 14 -0.004 -3.533 1.610 1.00 0.00 C ATOM 161 C LYS A 14 1.201 -2.597 1.577 1.00 0.00 C ATOM 162 O LYS A 14 1.643 -2.176 0.507 1.00 0.00 O ATOM 163 CB LYS A 14 0.403 -4.923 1.117 1.00 0.00 C ATOM 164 CG LYS A 14 1.247 -5.699 2.113 1.00 0.00 C ATOM 165 CD LYS A 14 2.190 -6.663 1.413 1.00 0.00 C ATOM 166 CE LYS A 14 3.527 -6.008 1.101 1.00 0.00 C ATOM 167 NZ LYS A 14 4.385 -6.878 0.249 1.00 0.00 N ATOM 0 H LYS A 14 -0.811 -2.682 -0.127 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.356 -3.608 2.639 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.496 -5.497 0.891 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.959 -4.820 0.185 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.823 -5.003 2.723 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.596 -6.252 2.790 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.351 -7.538 2.043 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.732 -7.015 0.489 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.357 -5.058 0.594 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.048 -5.784 2.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.287 -6.396 0.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.569 -7.775 0.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.899 -7.071 -0.650 1.00 0.00 H new ATOM 181 N CYS A 15 1.728 -2.277 2.753 1.00 0.00 N ATOM 182 CA CYS A 15 2.882 -1.393 2.859 1.00 0.00 C ATOM 183 C CYS A 15 4.115 -2.028 2.222 1.00 0.00 C ATOM 184 O CYS A 15 4.539 -3.114 2.614 1.00 0.00 O ATOM 185 CB CYS A 15 3.166 -1.063 4.326 1.00 0.00 C ATOM 186 SG CYS A 15 4.254 0.378 4.568 1.00 0.00 S ATOM 0 H CYS A 15 1.374 -2.617 3.647 1.00 0.00 H new ATOM 0 HA CYS A 15 2.652 -0.472 2.324 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.220 -0.880 4.836 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.621 -1.932 4.801 1.00 0.00 H new ATOM 0 HG CYS A 15 4.762 0.735 3.426 1.00 0.00 H new ATOM 191 N ASN A 16 4.685 -1.341 1.237 1.00 0.00 N ATOM 192 CA ASN A 16 5.869 -1.838 0.545 1.00 0.00 C ATOM 193 C ASN A 16 7.143 -1.368 1.240 1.00 0.00 C ATOM 194 O ASN A 16 8.235 -1.453 0.678 1.00 0.00 O ATOM 195 CB ASN A 16 5.867 -1.370 -0.912 1.00 0.00 C ATOM 196 CG ASN A 16 6.635 -2.310 -1.822 1.00 0.00 C ATOM 197 OD1 ASN A 16 7.265 -3.261 -1.361 1.00 0.00 O ATOM 198 ND2 ASN A 16 6.586 -2.045 -3.122 1.00 0.00 N ATOM 0 H ASN A 16 4.347 -0.440 0.900 1.00 0.00 H new ATOM 0 HA ASN A 16 5.844 -2.927 0.570 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.838 -1.288 -1.263 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.304 -0.373 -0.971 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.084 -2.641 -3.783 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.051 -1.245 -3.460 1.00 0.00 H new ATOM 205 N GLU A 17 6.994 -0.873 2.465 1.00 0.00 N ATOM 206 CA GLU A 17 8.133 -0.389 3.236 1.00 0.00 C ATOM 207 C GLU A 17 8.524 -1.393 4.317 1.00 0.00 C ATOM 208 O GLU A 17 9.706 -1.578 4.611 1.00 0.00 O ATOM 209 CB GLU A 17 7.809 0.963 3.874 1.00 0.00 C ATOM 210 CG GLU A 17 7.790 2.115 2.883 1.00 0.00 C ATOM 211 CD GLU A 17 9.181 2.618 2.547 1.00 0.00 C ATOM 212 OE1 GLU A 17 9.900 3.041 3.476 1.00 0.00 O ATOM 213 OE2 GLU A 17 9.550 2.587 1.354 1.00 0.00 O ATOM 0 H GLU A 17 6.097 -0.797 2.944 1.00 0.00 H new ATOM 0 HA GLU A 17 8.975 -0.268 2.554 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.837 0.900 4.364 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.545 1.175 4.650 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.293 1.794 1.968 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.201 2.934 3.295 1.00 0.00 H new ATOM 220 N CYS A 18 7.523 -2.039 4.906 1.00 0.00 N ATOM 221 CA CYS A 18 7.760 -3.023 5.955 1.00 0.00 C ATOM 222 C CYS A 18 6.991 -4.312 5.675 1.00 0.00 C ATOM 223 O CYS A 18 7.530 -5.410 5.805 1.00 0.00 O ATOM 224 CB CYS A 18 7.351 -2.457 7.316 1.00 0.00 C ATOM 225 SG CYS A 18 5.602 -1.959 7.419 1.00 0.00 S ATOM 0 H CYS A 18 6.540 -1.898 4.674 1.00 0.00 H new ATOM 0 HA CYS A 18 8.826 -3.252 5.970 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.550 -3.205 8.083 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.977 -1.594 7.542 1.00 0.00 H new ATOM 0 HG CYS A 18 5.287 -1.261 6.368 1.00 0.00 H new ATOM 230 N GLY A 19 5.726 -4.168 5.290 1.00 0.00 N ATOM 231 CA GLY A 19 4.903 -5.327 4.999 1.00 0.00 C ATOM 232 C GLY A 19 3.495 -5.189 5.541 1.00 0.00 C ATOM 233 O GLY A 19 2.557 -5.790 5.015 1.00 0.00 O ATOM 0 H GLY A 19 5.257 -3.270 5.175 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.861 -5.477 3.920 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.368 -6.215 5.426 1.00 0.00 H new ATOM 237 N LYS A 20 3.343 -4.397 6.596 1.00 0.00 N ATOM 238 CA LYS A 20 2.039 -4.181 7.211 1.00 0.00 C ATOM 239 C LYS A 20 0.946 -4.091 6.151 1.00 0.00 C ATOM 240 O LYS A 20 1.212 -3.752 4.998 1.00 0.00 O ATOM 241 CB LYS A 20 2.054 -2.903 8.053 1.00 0.00 C ATOM 242 CG LYS A 20 2.474 -3.130 9.495 1.00 0.00 C ATOM 243 CD LYS A 20 1.280 -3.439 10.382 1.00 0.00 C ATOM 244 CE LYS A 20 1.711 -3.754 11.807 1.00 0.00 C ATOM 245 NZ LYS A 20 1.789 -2.526 12.646 1.00 0.00 N ATOM 0 H LYS A 20 4.108 -3.893 7.044 1.00 0.00 H new ATOM 0 HA LYS A 20 1.825 -5.032 7.858 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.733 -2.184 7.595 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.060 -2.457 8.039 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.186 -3.954 9.542 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.987 -2.244 9.869 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.599 -2.588 10.386 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.730 -4.286 9.972 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.006 -4.455 12.253 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.683 -4.246 11.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.086 -2.782 13.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.481 -1.868 12.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.855 -2.070 12.681 1.00 0.00 H new ATOM 259 N VAL A 21 -0.285 -4.396 6.550 1.00 0.00 N ATOM 260 CA VAL A 21 -1.419 -4.347 5.634 1.00 0.00 C ATOM 261 C VAL A 21 -2.621 -3.670 6.284 1.00 0.00 C ATOM 262 O VAL A 21 -2.804 -3.740 7.499 1.00 0.00 O ATOM 263 CB VAL A 21 -1.827 -5.758 5.171 1.00 0.00 C ATOM 264 CG1 VAL A 21 -2.498 -5.699 3.807 1.00 0.00 C ATOM 265 CG2 VAL A 21 -0.617 -6.679 5.139 1.00 0.00 C ATOM 0 H VAL A 21 -0.522 -4.679 7.501 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.102 -3.766 4.768 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.544 -6.163 5.885 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.779 -6.705 3.496 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.390 -5.075 3.867 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.806 -5.274 3.079 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.924 -7.672 4.810 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.125 -6.281 4.447 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.184 -6.746 6.137 1.00 0.00 H new ATOM 275 N PHE A 22 -3.438 -3.015 5.466 1.00 0.00 N ATOM 276 CA PHE A 22 -4.623 -2.324 5.960 1.00 0.00 C ATOM 277 C PHE A 22 -5.776 -2.445 4.969 1.00 0.00 C ATOM 278 O PHE A 22 -5.605 -2.949 3.859 1.00 0.00 O ATOM 279 CB PHE A 22 -4.309 -0.849 6.218 1.00 0.00 C ATOM 280 CG PHE A 22 -3.035 -0.632 6.984 1.00 0.00 C ATOM 281 CD1 PHE A 22 -1.810 -0.953 6.421 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.063 -0.109 8.266 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.636 -0.754 7.123 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.892 0.093 8.973 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.677 -0.231 8.401 1.00 0.00 C ATOM 0 H PHE A 22 -3.301 -2.948 4.457 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.922 -2.793 6.897 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.243 -0.328 5.263 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.136 -0.401 6.769 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.772 -1.363 5.423 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.010 0.144 8.719 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.312 -1.007 6.673 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.927 0.504 9.971 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.239 -0.076 8.952 1.00 0.00 H new ATOM 295 N ARG A 23 -6.952 -1.978 5.378 1.00 0.00 N ATOM 296 CA ARG A 23 -8.134 -2.035 4.527 1.00 0.00 C ATOM 297 C ARG A 23 -8.287 -0.747 3.722 1.00 0.00 C ATOM 298 O ARG A 23 -8.320 -0.772 2.491 1.00 0.00 O ATOM 299 CB ARG A 23 -9.386 -2.272 5.373 1.00 0.00 C ATOM 300 CG ARG A 23 -9.426 -3.641 6.032 1.00 0.00 C ATOM 301 CD ARG A 23 -8.742 -3.625 7.390 1.00 0.00 C ATOM 302 NE ARG A 23 -9.046 -4.822 8.170 1.00 0.00 N ATOM 303 CZ ARG A 23 -8.570 -5.045 9.390 1.00 0.00 C ATOM 304 NH1 ARG A 23 -7.773 -4.156 9.966 1.00 0.00 N ATOM 305 NH2 ARG A 23 -8.891 -6.159 10.035 1.00 0.00 N ATOM 0 H ARG A 23 -7.111 -1.556 6.293 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.011 -2.865 3.832 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.443 -1.505 6.145 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.268 -2.156 4.743 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.462 -3.960 6.149 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.938 -4.371 5.386 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.664 -3.547 7.252 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.057 -2.741 7.944 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.657 -5.525 7.755 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.524 -3.299 9.472 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.409 -4.329 10.903 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.504 -6.845 9.594 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.525 -6.329 10.972 1.00 0.00 H new ATOM 319 N HIS A 24 -8.380 0.377 4.425 1.00 0.00 N ATOM 320 CA HIS A 24 -8.530 1.675 3.777 1.00 0.00 C ATOM 321 C HIS A 24 -7.172 2.343 3.580 1.00 0.00 C ATOM 322 O HIS A 24 -6.337 2.350 4.483 1.00 0.00 O ATOM 323 CB HIS A 24 -9.442 2.580 4.604 1.00 0.00 C ATOM 324 CG HIS A 24 -10.102 3.659 3.802 1.00 0.00 C ATOM 325 ND1 HIS A 24 -10.083 4.988 4.170 1.00 0.00 N ATOM 326 CD2 HIS A 24 -10.800 3.601 2.644 1.00 0.00 C ATOM 327 CE1 HIS A 24 -10.743 5.700 3.274 1.00 0.00 C ATOM 328 NE2 HIS A 24 -11.188 4.882 2.337 1.00 0.00 N ATOM 0 H HIS A 24 -8.354 0.415 5.444 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.982 1.515 2.798 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.210 1.971 5.080 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.858 3.038 5.403 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.012 2.712 2.068 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.893 6.769 3.303 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -11.731 5.157 1.519 1.00 0.00 H new ATOM 336 N ASN A 25 -6.960 2.904 2.394 1.00 0.00 N ATOM 337 CA ASN A 25 -5.704 3.574 2.079 1.00 0.00 C ATOM 338 C ASN A 25 -5.371 4.628 3.131 1.00 0.00 C ATOM 339 O ASN A 25 -4.201 4.902 3.401 1.00 0.00 O ATOM 340 CB ASN A 25 -5.782 4.225 0.697 1.00 0.00 C ATOM 341 CG ASN A 25 -4.426 4.684 0.197 1.00 0.00 C ATOM 342 OD1 ASN A 25 -3.402 4.446 0.838 1.00 0.00 O ATOM 343 ND2 ASN A 25 -4.413 5.348 -0.954 1.00 0.00 N ATOM 0 H ASN A 25 -7.642 2.908 1.635 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.912 2.825 2.077 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -6.207 3.515 -0.013 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -6.459 5.078 0.738 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.530 5.683 -1.340 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.286 5.523 -1.452 1.00 0.00 H new ATOM 350 N SER A 26 -6.407 5.214 3.723 1.00 0.00 N ATOM 351 CA SER A 26 -6.224 6.240 4.743 1.00 0.00 C ATOM 352 C SER A 26 -5.343 5.726 5.878 1.00 0.00 C ATOM 353 O SER A 26 -4.427 6.415 6.328 1.00 0.00 O ATOM 354 CB SER A 26 -7.579 6.685 5.296 1.00 0.00 C ATOM 355 OG SER A 26 -7.436 7.798 6.163 1.00 0.00 O ATOM 0 H SER A 26 -7.381 4.996 3.514 1.00 0.00 H new ATOM 0 HA SER A 26 -5.729 7.094 4.280 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.244 6.945 4.472 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.045 5.859 5.833 1.00 0.00 H new ATOM 0 HG SER A 26 -8.316 8.064 6.502 1.00 0.00 H new ATOM 361 N TYR A 27 -5.628 4.512 6.336 1.00 0.00 N ATOM 362 CA TYR A 27 -4.864 3.906 7.420 1.00 0.00 C ATOM 363 C TYR A 27 -3.468 3.510 6.948 1.00 0.00 C ATOM 364 O TYR A 27 -2.510 3.524 7.722 1.00 0.00 O ATOM 365 CB TYR A 27 -5.597 2.680 7.965 1.00 0.00 C ATOM 366 CG TYR A 27 -7.044 2.945 8.316 1.00 0.00 C ATOM 367 CD1 TYR A 27 -7.390 3.969 9.190 1.00 0.00 C ATOM 368 CD2 TYR A 27 -8.064 2.174 7.773 1.00 0.00 C ATOM 369 CE1 TYR A 27 -8.711 4.214 9.514 1.00 0.00 C ATOM 370 CE2 TYR A 27 -9.387 2.414 8.090 1.00 0.00 C ATOM 371 CZ TYR A 27 -9.705 3.435 8.962 1.00 0.00 C ATOM 372 OH TYR A 27 -11.022 3.677 9.281 1.00 0.00 O ATOM 0 H TYR A 27 -6.382 3.929 5.974 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.763 4.644 8.216 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.552 1.881 7.224 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -5.077 2.321 8.853 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.614 4.583 9.623 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -7.818 1.373 7.091 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -8.963 5.012 10.197 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -10.168 1.806 7.658 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.596 3.040 8.806 1.00 0.00 H new ATOM 382 N LEU A 28 -3.361 3.157 5.672 1.00 0.00 N ATOM 383 CA LEU A 28 -2.083 2.757 5.094 1.00 0.00 C ATOM 384 C LEU A 28 -1.133 3.946 4.996 1.00 0.00 C ATOM 385 O LEU A 28 0.062 3.823 5.265 1.00 0.00 O ATOM 386 CB LEU A 28 -2.297 2.145 3.708 1.00 0.00 C ATOM 387 CG LEU A 28 -1.046 1.996 2.840 1.00 0.00 C ATOM 388 CD1 LEU A 28 -0.011 1.129 3.540 1.00 0.00 C ATOM 389 CD2 LEU A 28 -1.406 1.409 1.483 1.00 0.00 C ATOM 0 H LEU A 28 -4.144 3.140 5.018 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.634 2.010 5.749 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.748 1.160 3.833 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.018 2.759 3.169 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.615 2.985 2.683 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.872 1.034 2.908 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.269 1.590 4.487 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.431 0.141 3.727 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.504 1.310 0.879 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.861 0.428 1.620 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.111 2.068 0.977 1.00 0.00 H new ATOM 401 N SER A 29 -1.673 5.098 4.612 1.00 0.00 N ATOM 402 CA SER A 29 -0.873 6.310 4.478 1.00 0.00 C ATOM 403 C SER A 29 -0.378 6.788 5.839 1.00 0.00 C ATOM 404 O SER A 29 0.822 6.974 6.045 1.00 0.00 O ATOM 405 CB SER A 29 -1.691 7.414 3.804 1.00 0.00 C ATOM 406 OG SER A 29 -1.703 7.253 2.396 1.00 0.00 O ATOM 0 H SER A 29 -2.661 5.218 4.388 1.00 0.00 H new ATOM 0 HA SER A 29 -0.008 6.078 3.857 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.713 7.397 4.184 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.272 8.388 4.058 1.00 0.00 H new ATOM 0 HG SER A 29 -2.233 7.970 1.989 1.00 0.00 H new ATOM 412 N ARG A 30 -1.310 6.984 6.766 1.00 0.00 N ATOM 413 CA ARG A 30 -0.970 7.441 8.107 1.00 0.00 C ATOM 414 C ARG A 30 0.066 6.522 8.748 1.00 0.00 C ATOM 415 O ARG A 30 0.746 6.904 9.701 1.00 0.00 O ATOM 416 CB ARG A 30 -2.223 7.502 8.982 1.00 0.00 C ATOM 417 CG ARG A 30 -2.526 6.199 9.704 1.00 0.00 C ATOM 418 CD ARG A 30 -3.747 6.330 10.602 1.00 0.00 C ATOM 419 NE ARG A 30 -3.985 5.119 11.382 1.00 0.00 N ATOM 420 CZ ARG A 30 -5.072 4.922 12.119 1.00 0.00 C ATOM 421 NH1 ARG A 30 -6.016 5.851 12.176 1.00 0.00 N ATOM 422 NH2 ARG A 30 -5.217 3.793 12.801 1.00 0.00 N ATOM 0 H ARG A 30 -2.307 6.833 6.612 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.544 8.441 8.025 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.103 8.296 9.719 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.077 7.770 8.360 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.694 5.408 8.974 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.664 5.904 10.302 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.612 7.175 11.277 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.624 6.547 9.992 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.278 4.384 11.360 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.909 6.720 11.653 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.850 5.697 12.743 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -4.493 3.076 12.759 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.052 3.643 13.367 1.00 0.00 H new ATOM 436 N HIS A 31 0.181 5.308 8.219 1.00 0.00 N ATOM 437 CA HIS A 31 1.134 4.334 8.739 1.00 0.00 C ATOM 438 C HIS A 31 2.504 4.515 8.090 1.00 0.00 C ATOM 439 O HIS A 31 3.507 4.696 8.779 1.00 0.00 O ATOM 440 CB HIS A 31 0.626 2.913 8.497 1.00 0.00 C ATOM 441 CG HIS A 31 1.715 1.884 8.468 1.00 0.00 C ATOM 442 ND1 HIS A 31 2.134 1.201 9.590 1.00 0.00 N ATOM 443 CD2 HIS A 31 2.470 1.423 7.444 1.00 0.00 C ATOM 444 CE1 HIS A 31 3.101 0.365 9.257 1.00 0.00 C ATOM 445 NE2 HIS A 31 3.324 0.480 7.960 1.00 0.00 N ATOM 0 H HIS A 31 -0.374 4.975 7.431 1.00 0.00 H new ATOM 0 HA HIS A 31 1.235 4.498 9.812 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.088 2.653 9.279 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.086 2.885 7.551 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.412 1.738 6.413 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.621 -0.300 9.931 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.018 -0.046 7.429 1.00 0.00 H new ATOM 453 N GLN A 32 2.536 4.462 6.763 1.00 0.00 N ATOM 454 CA GLN A 32 3.782 4.619 6.022 1.00 0.00 C ATOM 455 C GLN A 32 4.648 5.713 6.639 1.00 0.00 C ATOM 456 O GLN A 32 5.871 5.706 6.493 1.00 0.00 O ATOM 457 CB GLN A 32 3.492 4.947 4.557 1.00 0.00 C ATOM 458 CG GLN A 32 2.982 3.759 3.757 1.00 0.00 C ATOM 459 CD GLN A 32 3.114 3.962 2.261 1.00 0.00 C ATOM 460 OE1 GLN A 32 4.010 4.667 1.795 1.00 0.00 O ATOM 461 NE2 GLN A 32 2.219 3.345 1.498 1.00 0.00 N ATOM 0 H GLN A 32 1.714 4.312 6.179 1.00 0.00 H new ATOM 0 HA GLN A 32 4.327 3.677 6.074 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.755 5.748 4.512 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.402 5.325 4.091 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.534 2.866 4.049 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.935 3.582 4.005 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.493 2.770 1.926 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.257 3.446 0.484 1.00 0.00 H new ATOM 470 N ARG A 33 4.006 6.651 7.327 1.00 0.00 N ATOM 471 CA ARG A 33 4.718 7.752 7.964 1.00 0.00 C ATOM 472 C ARG A 33 5.872 7.233 8.817 1.00 0.00 C ATOM 473 O ARG A 33 6.975 7.779 8.783 1.00 0.00 O ATOM 474 CB ARG A 33 3.760 8.573 8.830 1.00 0.00 C ATOM 475 CG ARG A 33 2.497 9.003 8.101 1.00 0.00 C ATOM 476 CD ARG A 33 1.949 10.307 8.659 1.00 0.00 C ATOM 477 NE ARG A 33 2.822 11.439 8.362 1.00 0.00 N ATOM 478 CZ ARG A 33 2.698 12.633 8.933 1.00 0.00 C ATOM 479 NH1 ARG A 33 1.742 12.848 9.826 1.00 0.00 N ATOM 480 NH2 ARG A 33 3.532 13.613 8.611 1.00 0.00 N ATOM 0 H ARG A 33 2.995 6.671 7.458 1.00 0.00 H new ATOM 0 HA ARG A 33 5.126 8.389 7.180 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.482 7.987 9.706 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.280 9.460 9.192 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.711 9.122 7.039 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.741 8.222 8.188 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.960 10.493 8.241 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.827 10.217 9.738 1.00 0.00 H new ATOM 0 HE ARG A 33 3.568 11.306 7.679 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.100 12.096 10.076 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.649 13.765 10.263 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.269 13.451 7.925 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.436 14.529 9.050 1.00 0.00 H new ATOM 494 N ILE A 34 5.610 6.177 9.579 1.00 0.00 N ATOM 495 CA ILE A 34 6.627 5.585 10.439 1.00 0.00 C ATOM 496 C ILE A 34 7.930 5.365 9.679 1.00 0.00 C ATOM 497 O ILE A 34 8.997 5.233 10.279 1.00 0.00 O ATOM 498 CB ILE A 34 6.155 4.242 11.026 1.00 0.00 C ATOM 499 CG1 ILE A 34 6.013 3.197 9.917 1.00 0.00 C ATOM 500 CG2 ILE A 34 4.837 4.420 11.765 1.00 0.00 C ATOM 501 CD1 ILE A 34 6.261 1.781 10.386 1.00 0.00 C ATOM 0 H ILE A 34 4.702 5.714 9.618 1.00 0.00 H new ATOM 0 HA ILE A 34 6.799 6.288 11.254 1.00 0.00 H new ATOM 0 HB ILE A 34 6.903 3.891 11.737 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.010 3.261 9.495 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.712 3.433 9.115 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.517 3.462 12.174 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.969 5.135 12.577 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.080 4.791 11.074 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.143 1.094 9.548 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.274 1.701 10.781 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.545 1.526 11.167 1.00 0.00 H new ATOM 513 N HIS A 35 7.836 5.328 8.353 1.00 0.00 N ATOM 514 CA HIS A 35 9.008 5.127 7.509 1.00 0.00 C ATOM 515 C HIS A 35 9.551 6.461 7.005 1.00 0.00 C ATOM 516 O HIS A 35 10.698 6.818 7.274 1.00 0.00 O ATOM 517 CB HIS A 35 8.661 4.225 6.324 1.00 0.00 C ATOM 518 CG HIS A 35 7.988 2.947 6.722 1.00 0.00 C ATOM 519 ND1 HIS A 35 8.522 2.071 7.644 1.00 0.00 N ATOM 520 CD2 HIS A 35 6.818 2.399 6.318 1.00 0.00 C ATOM 521 CE1 HIS A 35 7.709 1.039 7.789 1.00 0.00 C ATOM 522 NE2 HIS A 35 6.668 1.214 6.996 1.00 0.00 N ATOM 0 H HIS A 35 6.961 5.435 7.841 1.00 0.00 H new ATOM 0 HA HIS A 35 9.779 4.645 8.110 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.011 4.771 5.640 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.574 3.990 5.777 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.131 2.816 5.597 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.869 0.196 8.445 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.880 0.573 6.902 1.00 0.00 H new