USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 201 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 174:sc= -0.225 USER MOD Set 1.2: A 18 CYS SG : rot -46:sc= -0.169 USER MOD Set 1.3: A 20 LYS NZ :NH3+ -122:sc= -1.92! (180deg=-5.72!) USER MOD Set 1.4: A 31 HIS : no HE2:sc= -0.709 K(o=-4,f=-6.9) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -0.953 K(o=-4,f=-11!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -135:sc= 0 (180deg=-0.396) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= -4.63! C(o=-4.6!,f=-5.9!) USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.0177 F(o=-1.8!,f=-0.018) USER MOD Single : A 30 SER OG : rot -27:sc= 0.0461 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 12 -8.742 -5.502 -3.313 1.00 0.00 N ATOM 122 CA PRO A 12 -9.059 -4.823 -4.573 1.00 0.00 C ATOM 123 C PRO A 12 -8.030 -3.758 -4.933 1.00 0.00 C ATOM 124 O PRO A 12 -7.652 -3.613 -6.096 1.00 0.00 O ATOM 125 CB PRO A 12 -10.421 -4.180 -4.296 1.00 0.00 C ATOM 126 CG PRO A 12 -10.461 -4.000 -2.818 1.00 0.00 C ATOM 127 CD PRO A 12 -9.687 -5.152 -2.239 1.00 0.00 C ATOM 0 HA PRO A 12 -9.061 -5.512 -5.418 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.521 -3.226 -4.814 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.237 -4.816 -4.640 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.017 -3.047 -2.529 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.488 -3.997 -2.453 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.168 -4.868 -1.324 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.339 -5.989 -1.989 1.00 0.00 H new ATOM 135 N PHE A 13 -7.580 -3.013 -3.929 1.00 0.00 N ATOM 136 CA PHE A 13 -6.594 -1.959 -4.140 1.00 0.00 C ATOM 137 C PHE A 13 -5.180 -2.484 -3.910 1.00 0.00 C ATOM 138 O PHE A 13 -4.890 -3.090 -2.878 1.00 0.00 O ATOM 139 CB PHE A 13 -6.871 -0.778 -3.208 1.00 0.00 C ATOM 140 CG PHE A 13 -8.280 -0.264 -3.293 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.678 0.528 -4.358 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.205 -0.573 -2.309 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.974 1.003 -4.440 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.502 -0.101 -2.386 1.00 0.00 C ATOM 145 CZ PHE A 13 -10.886 0.688 -3.452 1.00 0.00 C ATOM 0 H PHE A 13 -7.882 -3.119 -2.961 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.674 -1.622 -5.174 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.664 -1.080 -2.181 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.182 0.032 -3.447 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.968 0.777 -5.133 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.910 -1.189 -1.473 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.272 1.619 -5.275 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.214 -0.349 -1.613 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.899 1.058 -3.513 1.00 0.00 H new ATOM 155 N LYS A 14 -4.302 -2.246 -4.878 1.00 0.00 N ATOM 156 CA LYS A 14 -2.917 -2.692 -4.783 1.00 0.00 C ATOM 157 C LYS A 14 -1.966 -1.640 -5.344 1.00 0.00 C ATOM 158 O LYS A 14 -2.125 -1.187 -6.478 1.00 0.00 O ATOM 159 CB LYS A 14 -2.733 -4.013 -5.533 1.00 0.00 C ATOM 160 CG LYS A 14 -1.280 -4.431 -5.682 1.00 0.00 C ATOM 161 CD LYS A 14 -1.136 -5.633 -6.600 1.00 0.00 C ATOM 162 CE LYS A 14 -1.405 -6.935 -5.860 1.00 0.00 C ATOM 163 NZ LYS A 14 -1.287 -8.117 -6.757 1.00 0.00 N ATOM 0 H LYS A 14 -4.525 -1.746 -5.739 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.682 -2.843 -3.729 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.276 -4.798 -5.007 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.180 -3.924 -6.523 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.700 -3.598 -6.079 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.867 -4.669 -4.702 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.829 -5.539 -7.436 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.130 -5.653 -7.020 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.702 -7.035 -5.033 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.405 -6.906 -5.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.477 -8.984 -6.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.975 -8.035 -7.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.325 -8.159 -7.151 1.00 0.00 H new ATOM 177 N CYS A 15 -0.978 -1.255 -4.543 1.00 0.00 N ATOM 178 CA CYS A 15 0.000 -0.257 -4.960 1.00 0.00 C ATOM 179 C CYS A 15 0.754 -0.720 -6.202 1.00 0.00 C ATOM 180 O CYS A 15 1.258 -1.842 -6.255 1.00 0.00 O ATOM 181 CB CYS A 15 0.987 0.025 -3.825 1.00 0.00 C ATOM 182 SG CYS A 15 1.890 1.597 -3.999 1.00 0.00 S ATOM 0 H CYS A 15 -0.833 -1.619 -3.601 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.535 0.661 -5.203 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.445 0.033 -2.880 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.707 -0.792 -3.773 1.00 0.00 H new ATOM 0 HG CYS A 15 2.609 1.804 -2.936 1.00 0.00 H new ATOM 187 N LYS A 16 0.829 0.152 -7.202 1.00 0.00 N ATOM 188 CA LYS A 16 1.523 -0.164 -8.444 1.00 0.00 C ATOM 189 C LYS A 16 2.979 0.286 -8.384 1.00 0.00 C ATOM 190 O LYS A 16 3.735 0.099 -9.337 1.00 0.00 O ATOM 191 CB LYS A 16 0.821 0.503 -9.629 1.00 0.00 C ATOM 192 CG LYS A 16 -0.490 -0.162 -10.012 1.00 0.00 C ATOM 193 CD LYS A 16 -0.969 0.295 -11.380 1.00 0.00 C ATOM 194 CE LYS A 16 -1.775 1.581 -11.286 1.00 0.00 C ATOM 195 NZ LYS A 16 -0.909 2.788 -11.395 1.00 0.00 N ATOM 0 H LYS A 16 0.417 1.085 -7.176 1.00 0.00 H new ATOM 0 HA LYS A 16 1.500 -1.246 -8.578 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.631 1.549 -9.386 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.490 0.492 -10.490 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.363 -1.245 -10.013 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.248 0.069 -9.264 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.111 0.449 -12.035 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.579 -0.486 -11.833 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.524 1.599 -12.078 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.313 1.604 -10.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.181 3.478 -10.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.085 2.515 -11.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.026 3.215 -12.336 1.00 0.00 H new ATOM 209 N GLU A 17 3.365 0.878 -7.258 1.00 0.00 N ATOM 210 CA GLU A 17 4.731 1.353 -7.075 1.00 0.00 C ATOM 211 C GLU A 17 5.600 0.277 -6.430 1.00 0.00 C ATOM 212 O GLU A 17 6.728 0.034 -6.860 1.00 0.00 O ATOM 213 CB GLU A 17 4.744 2.618 -6.213 1.00 0.00 C ATOM 214 CG GLU A 17 4.266 3.859 -6.948 1.00 0.00 C ATOM 215 CD GLU A 17 4.787 5.141 -6.327 1.00 0.00 C ATOM 216 OE1 GLU A 17 5.983 5.447 -6.516 1.00 0.00 O ATOM 217 OE2 GLU A 17 4.000 5.837 -5.654 1.00 0.00 O ATOM 0 H GLU A 17 2.751 1.040 -6.460 1.00 0.00 H new ATOM 0 HA GLU A 17 5.141 1.587 -8.057 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.113 2.458 -5.338 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.757 2.789 -5.849 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.587 3.807 -7.988 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.176 3.878 -6.951 1.00 0.00 H new ATOM 224 N CYS A 18 5.066 -0.365 -5.396 1.00 0.00 N ATOM 225 CA CYS A 18 5.791 -1.415 -4.690 1.00 0.00 C ATOM 226 C CYS A 18 5.027 -2.734 -4.744 1.00 0.00 C ATOM 227 O CYS A 18 5.622 -3.803 -4.878 1.00 0.00 O ATOM 228 CB CYS A 18 6.028 -1.009 -3.234 1.00 0.00 C ATOM 229 SG CYS A 18 4.503 -0.653 -2.304 1.00 0.00 S ATOM 0 H CYS A 18 4.133 -0.176 -5.028 1.00 0.00 H new ATOM 0 HA CYS A 18 6.753 -1.553 -5.183 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.571 -1.808 -2.729 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.668 -0.127 -3.214 1.00 0.00 H new ATOM 0 HG CYS A 18 3.723 0.100 -3.022 1.00 0.00 H new ATOM 234 N GLY A 19 3.704 -2.651 -4.640 1.00 0.00 N ATOM 235 CA GLY A 19 2.880 -3.844 -4.680 1.00 0.00 C ATOM 236 C GLY A 19 1.986 -3.972 -3.462 1.00 0.00 C ATOM 237 O GLY A 19 1.278 -4.967 -3.304 1.00 0.00 O ATOM 0 H GLY A 19 3.188 -1.778 -4.529 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.264 -3.826 -5.579 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.521 -4.723 -4.750 1.00 0.00 H new ATOM 241 N LYS A 20 2.019 -2.964 -2.597 1.00 0.00 N ATOM 242 CA LYS A 20 1.207 -2.967 -1.387 1.00 0.00 C ATOM 243 C LYS A 20 -0.245 -3.309 -1.707 1.00 0.00 C ATOM 244 O LYS A 20 -0.667 -3.249 -2.861 1.00 0.00 O ATOM 245 CB LYS A 20 1.280 -1.603 -0.696 1.00 0.00 C ATOM 246 CG LYS A 20 1.192 -1.684 0.819 1.00 0.00 C ATOM 247 CD LYS A 20 2.569 -1.794 1.452 1.00 0.00 C ATOM 248 CE LYS A 20 3.076 -3.227 1.439 1.00 0.00 C ATOM 249 NZ LYS A 20 3.725 -3.574 0.144 1.00 0.00 N ATOM 0 H LYS A 20 2.600 -2.134 -2.712 1.00 0.00 H new ATOM 0 HA LYS A 20 1.602 -3.730 -0.716 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.215 -1.115 -0.972 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.470 -0.974 -1.066 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.684 -0.799 1.203 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.590 -2.547 1.104 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.269 -1.154 0.915 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.528 -1.431 2.479 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.789 -3.367 2.252 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.245 -3.908 1.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.240 -4.390 -0.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.665 -2.762 -0.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.724 -3.812 0.309 1.00 0.00 H new ATOM 263 N ALA A 21 -1.004 -3.667 -0.676 1.00 0.00 N ATOM 264 CA ALA A 21 -2.409 -4.015 -0.848 1.00 0.00 C ATOM 265 C ALA A 21 -3.283 -3.290 0.170 1.00 0.00 C ATOM 266 O ALA A 21 -2.834 -2.967 1.270 1.00 0.00 O ATOM 267 CB ALA A 21 -2.598 -5.520 -0.731 1.00 0.00 C ATOM 0 H ALA A 21 -0.670 -3.724 0.286 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.717 -3.697 -1.844 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.652 -5.766 -0.861 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.011 -6.021 -1.500 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.267 -5.853 0.253 1.00 0.00 H new ATOM 273 N PHE A 22 -4.532 -3.035 -0.204 1.00 0.00 N ATOM 274 CA PHE A 22 -5.468 -2.346 0.677 1.00 0.00 C ATOM 275 C PHE A 22 -6.902 -2.791 0.402 1.00 0.00 C ATOM 276 O PHE A 22 -7.190 -3.387 -0.636 1.00 0.00 O ATOM 277 CB PHE A 22 -5.350 -0.831 0.497 1.00 0.00 C ATOM 278 CG PHE A 22 -3.963 -0.377 0.140 1.00 0.00 C ATOM 279 CD1 PHE A 22 -3.470 -0.555 -1.142 1.00 0.00 C ATOM 280 CD2 PHE A 22 -3.153 0.228 1.088 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.195 -0.137 -1.474 1.00 0.00 C ATOM 282 CE2 PHE A 22 -1.878 0.648 0.762 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.397 0.464 -0.520 1.00 0.00 C ATOM 0 H PHE A 22 -4.920 -3.295 -1.111 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.216 -2.604 1.706 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.041 -0.511 -0.283 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.659 -0.338 1.419 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.089 -1.026 -1.891 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.523 0.373 2.092 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.823 -0.280 -2.478 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.257 1.120 1.509 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.399 0.789 -0.776 1.00 0.00 H new ATOM 293 N ARG A 23 -7.796 -2.498 1.340 1.00 0.00 N ATOM 294 CA ARG A 23 -9.199 -2.869 1.201 1.00 0.00 C ATOM 295 C ARG A 23 -10.077 -1.631 1.052 1.00 0.00 C ATOM 296 O ARG A 23 -11.294 -1.736 0.898 1.00 0.00 O ATOM 297 CB ARG A 23 -9.655 -3.688 2.411 1.00 0.00 C ATOM 298 CG ARG A 23 -9.444 -5.184 2.248 1.00 0.00 C ATOM 299 CD ARG A 23 -10.430 -5.980 3.089 1.00 0.00 C ATOM 300 NE ARG A 23 -11.673 -6.245 2.370 1.00 0.00 N ATOM 301 CZ ARG A 23 -12.762 -6.747 2.943 1.00 0.00 C ATOM 302 NH1 ARG A 23 -12.760 -7.035 4.237 1.00 0.00 N ATOM 303 NH2 ARG A 23 -13.855 -6.960 2.222 1.00 0.00 N ATOM 0 H ARG A 23 -7.574 -2.005 2.205 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.300 -3.476 0.301 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.114 -3.347 3.294 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.713 -3.496 2.591 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.556 -5.456 1.199 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.425 -5.443 2.537 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.974 -6.925 3.385 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.651 -5.432 4.005 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.707 -6.033 1.373 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.922 -6.871 4.795 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -13.597 -7.420 4.675 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -13.860 -6.738 1.226 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -14.690 -7.345 2.663 1.00 0.00 H new ATOM 317 N GLN A 24 -9.452 -0.459 1.099 1.00 0.00 N ATOM 318 CA GLN A 24 -10.177 0.799 0.970 1.00 0.00 C ATOM 319 C GLN A 24 -9.450 1.753 0.027 1.00 0.00 C ATOM 320 O GLN A 24 -8.305 1.512 -0.353 1.00 0.00 O ATOM 321 CB GLN A 24 -10.351 1.454 2.341 1.00 0.00 C ATOM 322 CG GLN A 24 -11.563 0.949 3.107 1.00 0.00 C ATOM 323 CD GLN A 24 -11.460 1.204 4.598 1.00 0.00 C ATOM 324 OE1 GLN A 24 -11.887 2.248 5.092 1.00 0.00 O ATOM 325 NE2 GLN A 24 -10.891 0.249 5.324 1.00 0.00 N ATOM 0 H GLN A 24 -8.445 -0.355 1.225 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.159 0.581 0.551 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.455 1.276 2.936 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.437 2.533 2.211 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.460 1.433 2.721 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.678 -0.121 2.932 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.551 -0.600 4.873 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.794 0.365 6.333 1.00 0.00 H new ATOM 334 N ASN A 25 -10.123 2.836 -0.347 1.00 0.00 N ATOM 335 CA ASN A 25 -9.542 3.825 -1.246 1.00 0.00 C ATOM 336 C ASN A 25 -8.668 4.812 -0.478 1.00 0.00 C ATOM 337 O ASN A 25 -7.622 5.242 -0.966 1.00 0.00 O ATOM 338 CB ASN A 25 -10.645 4.577 -1.993 1.00 0.00 C ATOM 339 CG ASN A 25 -11.272 3.742 -3.092 1.00 0.00 C ATOM 340 OD1 ASN A 25 -10.692 3.569 -4.164 1.00 0.00 O ATOM 341 ND2 ASN A 25 -12.465 3.220 -2.831 1.00 0.00 N ATOM 0 H ASN A 25 -11.072 3.051 -0.041 1.00 0.00 H new ATOM 0 HA ASN A 25 -8.917 3.300 -1.968 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -11.417 4.881 -1.286 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.231 5.489 -2.424 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -12.937 2.650 -3.533 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -12.909 3.389 -1.929 1.00 0.00 H new ATOM 348 N ILE A 26 -9.103 5.166 0.726 1.00 0.00 N ATOM 349 CA ILE A 26 -8.360 6.100 1.563 1.00 0.00 C ATOM 350 C ILE A 26 -7.010 5.520 1.969 1.00 0.00 C ATOM 351 O ILE A 26 -6.031 6.249 2.127 1.00 0.00 O ATOM 352 CB ILE A 26 -9.150 6.471 2.832 1.00 0.00 C ATOM 353 CG1 ILE A 26 -8.328 7.412 3.714 1.00 0.00 C ATOM 354 CG2 ILE A 26 -9.535 5.216 3.602 1.00 0.00 C ATOM 355 CD1 ILE A 26 -9.171 8.281 4.621 1.00 0.00 C ATOM 0 H ILE A 26 -9.967 4.820 1.144 1.00 0.00 H new ATOM 0 HA ILE A 26 -8.202 7.000 0.968 1.00 0.00 H new ATOM 0 HB ILE A 26 -10.063 6.987 2.536 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.644 6.821 4.323 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -7.716 8.051 3.078 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -10.093 5.494 4.496 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -10.155 4.578 2.972 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -8.634 4.675 3.890 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.522 8.922 5.217 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -9.836 8.899 4.018 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -9.763 7.649 5.283 1.00 0.00 H new ATOM 367 N HIS A 27 -6.964 4.202 2.136 1.00 0.00 N ATOM 368 CA HIS A 27 -5.733 3.522 2.522 1.00 0.00 C ATOM 369 C HIS A 27 -4.665 3.679 1.444 1.00 0.00 C ATOM 370 O HIS A 27 -3.558 4.146 1.715 1.00 0.00 O ATOM 371 CB HIS A 27 -6.002 2.039 2.777 1.00 0.00 C ATOM 372 CG HIS A 27 -6.551 1.756 4.142 1.00 0.00 C ATOM 373 ND1 HIS A 27 -7.535 2.365 4.844 1.00 0.00 N flip ATOM 374 CD2 HIS A 27 -6.082 0.739 4.946 1.00 0.00 C flip ATOM 375 CE1 HIS A 27 -7.642 1.711 6.047 1.00 0.00 C flip ATOM 376 NE2 HIS A 27 -6.754 0.734 6.083 1.00 0.00 N flip ATOM 0 H HIS A 27 -7.765 3.584 2.010 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.367 3.980 3.441 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.704 1.672 2.029 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.075 1.482 2.645 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.289 0.053 4.687 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.339 1.956 6.835 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -6.611 0.086 6.857 1.00 0.00 H new ATOM 384 N LEU A 28 -5.004 3.285 0.221 1.00 0.00 N ATOM 385 CA LEU A 28 -4.074 3.382 -0.899 1.00 0.00 C ATOM 386 C LEU A 28 -3.582 4.814 -1.077 1.00 0.00 C ATOM 387 O LEU A 28 -2.378 5.068 -1.115 1.00 0.00 O ATOM 388 CB LEU A 28 -4.743 2.896 -2.186 1.00 0.00 C ATOM 389 CG LEU A 28 -3.936 3.080 -3.472 1.00 0.00 C ATOM 390 CD1 LEU A 28 -2.754 2.124 -3.502 1.00 0.00 C ATOM 391 CD2 LEU A 28 -4.822 2.873 -4.692 1.00 0.00 C ATOM 0 H LEU A 28 -5.915 2.896 -0.020 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.215 2.748 -0.681 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.974 1.837 -2.074 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.693 3.419 -2.298 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.553 4.100 -3.495 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.192 2.270 -4.424 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.106 2.319 -2.647 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.116 1.097 -3.456 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.231 3.008 -5.598 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.235 1.864 -4.675 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.635 3.598 -4.678 1.00 0.00 H new ATOM 403 N ALA A 29 -4.521 5.748 -1.183 1.00 0.00 N ATOM 404 CA ALA A 29 -4.184 7.156 -1.353 1.00 0.00 C ATOM 405 C ALA A 29 -3.304 7.651 -0.210 1.00 0.00 C ATOM 406 O ALA A 29 -2.414 8.477 -0.412 1.00 0.00 O ATOM 407 CB ALA A 29 -5.450 7.995 -1.448 1.00 0.00 C ATOM 0 H ALA A 29 -5.522 5.555 -1.154 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.622 7.260 -2.281 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.183 9.044 -1.575 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -6.042 7.666 -2.302 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.034 7.877 -0.535 1.00 0.00 H new ATOM 413 N SER A 30 -3.558 7.140 0.991 1.00 0.00 N ATOM 414 CA SER A 30 -2.792 7.534 2.167 1.00 0.00 C ATOM 415 C SER A 30 -1.425 6.856 2.177 1.00 0.00 C ATOM 416 O SER A 30 -0.524 7.260 2.912 1.00 0.00 O ATOM 417 CB SER A 30 -3.558 7.181 3.443 1.00 0.00 C ATOM 418 OG SER A 30 -2.990 7.820 4.573 1.00 0.00 O ATOM 0 H SER A 30 -4.289 6.452 1.175 1.00 0.00 H new ATOM 0 HA SER A 30 -2.643 8.613 2.128 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.601 7.480 3.339 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.549 6.101 3.589 1.00 0.00 H new ATOM 0 HG SER A 30 -2.039 7.989 4.409 1.00 0.00 H new ATOM 424 N HIS A 31 -1.279 5.822 1.355 1.00 0.00 N ATOM 425 CA HIS A 31 -0.022 5.086 1.267 1.00 0.00 C ATOM 426 C HIS A 31 0.879 5.676 0.186 1.00 0.00 C ATOM 427 O HIS A 31 2.046 5.981 0.434 1.00 0.00 O ATOM 428 CB HIS A 31 -0.290 3.610 0.974 1.00 0.00 C ATOM 429 CG HIS A 31 0.923 2.860 0.517 1.00 0.00 C ATOM 430 ND1 HIS A 31 1.935 2.473 1.370 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.283 2.425 -0.713 1.00 0.00 C ATOM 432 CE1 HIS A 31 2.865 1.833 0.684 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.494 1.791 -0.583 1.00 0.00 N ATOM 0 H HIS A 31 -2.015 5.474 0.740 1.00 0.00 H new ATOM 0 HA HIS A 31 0.488 5.171 2.227 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.683 3.135 1.873 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.063 3.534 0.209 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.961 2.653 2.374 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.722 2.553 -1.627 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.774 1.415 1.090 1.00 0.00 H new ATOM 441 N LEU A 32 0.330 5.834 -1.013 1.00 0.00 N ATOM 442 CA LEU A 32 1.083 6.387 -2.133 1.00 0.00 C ATOM 443 C LEU A 32 1.922 7.581 -1.688 1.00 0.00 C ATOM 444 O LEU A 32 2.984 7.851 -2.250 1.00 0.00 O ATOM 445 CB LEU A 32 0.133 6.807 -3.255 1.00 0.00 C ATOM 446 CG LEU A 32 -0.596 5.672 -3.977 1.00 0.00 C ATOM 447 CD1 LEU A 32 -1.707 6.226 -4.856 1.00 0.00 C ATOM 448 CD2 LEU A 32 0.382 4.851 -4.804 1.00 0.00 C ATOM 0 H LEU A 32 -0.634 5.587 -1.235 1.00 0.00 H new ATOM 0 HA LEU A 32 1.754 5.613 -2.505 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.613 7.484 -2.838 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.701 7.374 -3.992 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.044 5.019 -3.228 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.215 5.405 -5.362 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.422 6.770 -4.239 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.281 6.901 -5.598 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.154 4.048 -5.310 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.860 5.492 -5.545 1.00 0.00 H new ATOM 0 HD23 LEU A 32 1.142 4.423 -4.150 1.00 0.00 H new ATOM 460 N ARG A 33 1.439 8.292 -0.674 1.00 0.00 N ATOM 461 CA ARG A 33 2.144 9.457 -0.153 1.00 0.00 C ATOM 462 C ARG A 33 3.588 9.107 0.196 1.00 0.00 C ATOM 463 O ARG A 33 4.510 9.868 -0.098 1.00 0.00 O ATOM 464 CB ARG A 33 1.427 10.003 1.083 1.00 0.00 C ATOM 465 CG ARG A 33 -0.084 9.849 1.028 1.00 0.00 C ATOM 466 CD ARG A 33 -0.785 10.965 1.786 1.00 0.00 C ATOM 467 NE ARG A 33 -1.016 10.616 3.185 1.00 0.00 N ATOM 468 CZ ARG A 33 -1.293 11.509 4.129 1.00 0.00 C ATOM 469 NH1 ARG A 33 -1.374 12.797 3.825 1.00 0.00 N ATOM 470 NH2 ARG A 33 -1.491 11.114 5.380 1.00 0.00 N ATOM 0 H ARG A 33 0.562 8.081 -0.197 1.00 0.00 H new ATOM 0 HA ARG A 33 2.151 10.223 -0.928 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.804 9.490 1.968 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.672 11.059 1.198 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.413 9.850 -0.011 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.368 8.886 1.451 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.183 11.872 1.733 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.738 11.186 1.306 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.962 9.633 3.452 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.224 13.105 2.864 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.587 13.480 4.552 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.431 10.124 5.618 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.704 11.800 6.104 1.00 0.00 H new ATOM 484 N ILE A 34 3.776 7.951 0.824 1.00 0.00 N ATOM 485 CA ILE A 34 5.106 7.501 1.212 1.00 0.00 C ATOM 486 C ILE A 34 5.985 7.262 -0.011 1.00 0.00 C ATOM 487 O ILE A 34 7.199 7.095 0.106 1.00 0.00 O ATOM 488 CB ILE A 34 5.042 6.207 2.045 1.00 0.00 C ATOM 489 CG1 ILE A 34 4.702 5.014 1.148 1.00 0.00 C ATOM 490 CG2 ILE A 34 4.019 6.346 3.162 1.00 0.00 C ATOM 491 CD1 ILE A 34 5.919 4.273 0.642 1.00 0.00 C ATOM 0 H ILE A 34 3.024 7.309 1.075 1.00 0.00 H new ATOM 0 HA ILE A 34 5.542 8.294 1.820 1.00 0.00 H new ATOM 0 HB ILE A 34 6.020 6.033 2.495 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.069 4.321 1.703 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.120 5.365 0.296 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.986 5.423 3.742 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.301 7.173 3.813 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.036 6.541 2.733 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.603 3.441 0.013 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.542 4.952 0.059 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.491 3.892 1.488 1.00 0.00 H new ATOM 503 N HIS A 35 5.362 7.248 -1.186 1.00 0.00 N ATOM 504 CA HIS A 35 6.088 7.032 -2.433 1.00 0.00 C ATOM 505 C HIS A 35 6.331 8.354 -3.156 1.00 0.00 C ATOM 506 O HIS A 35 7.297 8.495 -3.906 1.00 0.00 O ATOM 507 CB HIS A 35 5.312 6.077 -3.340 1.00 0.00 C ATOM 508 CG HIS A 35 5.345 4.653 -2.876 1.00 0.00 C ATOM 509 ND1 HIS A 35 6.493 3.888 -2.874 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.362 3.855 -2.397 1.00 0.00 C ATOM 511 CE1 HIS A 35 6.214 2.681 -2.415 1.00 0.00 C ATOM 512 NE2 HIS A 35 4.928 2.635 -2.118 1.00 0.00 N ATOM 0 H HIS A 35 4.358 7.383 -1.300 1.00 0.00 H new ATOM 0 HA HIS A 35 7.053 6.588 -2.191 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.275 6.407 -3.400 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.723 6.132 -4.348 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.326 4.127 -2.260 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.918 1.870 -2.302 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.435 1.825 -1.742 1.00 0.00 H new