USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 213 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 180:sc= -3.82 USER MOD Set 1.2: A 18 CYS SG : rot -55:sc= -1.04 USER MOD Set 1.3: A 20 LYS NZ :NH3+ -114:sc= 0.216 (180deg=0) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -4.69 K(o=-11,f=-15!) USER MOD Set 1.5: A 35 HIS :FLIP no HE2:sc= -2.05 F(o=-13,f=-11) USER MOD Single : A 11 LYS NZ :NH3+ 149:sc= -2.3 (180deg=-4.51!) 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.00184 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.128 K(o=-0.13,f=-2!) USER MOD Single : A 29 THR OG1 : rot -162:sc= -1.72! USER MOD Single : A 30 THR OG1 : rot 91:sc= 0.861 USER MOD Single : A 32 GLN : amide:sc= -3.29 K(o=-3.3,f=-4.5!) USER MOD Single : A 36 THR OG1 : rot -41:sc= 0.624 USER MOD ----------------------------------------------------------------- ATOM 117 N LYS A 11 -7.713 3.717 -9.513 1.00 0.00 N ATOM 118 CA LYS A 11 -6.289 3.587 -9.229 1.00 0.00 C ATOM 119 C LYS A 11 -5.813 4.704 -8.306 1.00 0.00 C ATOM 120 O LYS A 11 -4.741 5.281 -8.491 1.00 0.00 O ATOM 121 CB LYS A 11 -5.484 3.609 -10.531 1.00 0.00 C ATOM 122 CG LYS A 11 -6.185 2.923 -11.691 1.00 0.00 C ATOM 123 CD LYS A 11 -5.715 1.488 -11.856 1.00 0.00 C ATOM 124 CE LYS A 11 -6.275 0.860 -13.123 1.00 0.00 C ATOM 125 NZ LYS A 11 -7.741 0.618 -13.020 1.00 0.00 N ATOM 0 HA LYS A 11 -6.130 2.633 -8.727 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.277 4.644 -10.803 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.522 3.126 -10.362 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.262 2.937 -11.526 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.996 3.477 -12.611 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.626 1.462 -11.887 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.024 0.901 -10.991 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.073 1.513 -13.972 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.764 -0.083 -13.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.174 0.702 -13.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.910 -0.338 -12.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.165 1.320 -12.380 1.00 0.00 H new ATOM 139 N PRO A 12 -6.627 5.018 -7.287 1.00 0.00 N ATOM 140 CA PRO A 12 -6.308 6.067 -6.314 1.00 0.00 C ATOM 141 C PRO A 12 -5.152 5.678 -5.399 1.00 0.00 C ATOM 142 O PRO A 12 -4.449 6.539 -4.870 1.00 0.00 O ATOM 143 CB PRO A 12 -7.602 6.208 -5.508 1.00 0.00 C ATOM 144 CG PRO A 12 -8.275 4.885 -5.637 1.00 0.00 C ATOM 145 CD PRO A 12 -7.919 4.371 -7.005 1.00 0.00 C ATOM 0 HA PRO A 12 -5.988 6.989 -6.800 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.395 6.447 -4.465 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.227 7.010 -5.900 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.937 4.198 -4.862 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.355 4.984 -5.526 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.835 3.284 -7.017 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.673 4.641 -7.744 1.00 0.00 H new ATOM 153 N TYR A 13 -4.959 4.376 -5.218 1.00 0.00 N ATOM 154 CA TYR A 13 -3.888 3.873 -4.366 1.00 0.00 C ATOM 155 C TYR A 13 -2.564 3.830 -5.123 1.00 0.00 C ATOM 156 O TYR A 13 -2.382 3.024 -6.036 1.00 0.00 O ATOM 157 CB TYR A 13 -4.235 2.478 -3.844 1.00 0.00 C ATOM 158 CG TYR A 13 -5.234 2.488 -2.710 1.00 0.00 C ATOM 159 CD1 TYR A 13 -6.269 3.414 -2.677 1.00 0.00 C ATOM 160 CD2 TYR A 13 -5.143 1.571 -1.670 1.00 0.00 C ATOM 161 CE1 TYR A 13 -7.184 3.427 -1.642 1.00 0.00 C ATOM 162 CE2 TYR A 13 -6.054 1.576 -0.631 1.00 0.00 C ATOM 163 CZ TYR A 13 -7.073 2.506 -0.622 1.00 0.00 C ATOM 164 OH TYR A 13 -7.982 2.514 0.411 1.00 0.00 O ATOM 0 H TYR A 13 -5.530 3.650 -5.650 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.781 4.553 -3.521 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.635 1.881 -4.664 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.322 1.987 -3.508 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.360 4.137 -3.475 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.346 0.842 -1.674 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.982 4.155 -1.632 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.969 0.856 0.169 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.762 1.800 1.046 1.00 0.00 H new ATOM 174 N LYS A 14 -1.641 4.704 -4.737 1.00 0.00 N ATOM 175 CA LYS A 14 -0.331 4.768 -5.376 1.00 0.00 C ATOM 176 C LYS A 14 0.752 4.221 -4.452 1.00 0.00 C ATOM 177 O LYS A 14 0.840 4.606 -3.286 1.00 0.00 O ATOM 178 CB LYS A 14 -0.002 6.209 -5.768 1.00 0.00 C ATOM 179 CG LYS A 14 1.468 6.435 -6.078 1.00 0.00 C ATOM 180 CD LYS A 14 1.682 7.712 -6.872 1.00 0.00 C ATOM 181 CE LYS A 14 3.140 8.145 -6.850 1.00 0.00 C ATOM 182 NZ LYS A 14 3.310 9.544 -7.330 1.00 0.00 N ATOM 0 H LYS A 14 -1.776 5.379 -3.984 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.362 4.152 -6.275 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.595 6.484 -6.640 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.300 6.874 -4.958 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.033 6.486 -5.147 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.856 5.586 -6.641 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.363 7.558 -7.903 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.059 8.506 -6.460 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.529 8.059 -5.835 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.728 7.473 -7.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.317 9.801 -7.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.962 9.620 -8.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.770 10.189 -6.719 1.00 0.00 H new ATOM 196 N CYS A 15 1.575 3.321 -4.980 1.00 0.00 N ATOM 197 CA CYS A 15 2.654 2.722 -4.203 1.00 0.00 C ATOM 198 C CYS A 15 3.750 3.744 -3.916 1.00 0.00 C ATOM 199 O CYS A 15 4.501 4.132 -4.811 1.00 0.00 O ATOM 200 CB CYS A 15 3.242 1.523 -4.949 1.00 0.00 C ATOM 201 SG CYS A 15 4.489 0.595 -3.999 1.00 0.00 S ATOM 0 H CYS A 15 1.515 2.990 -5.943 1.00 0.00 H new ATOM 0 HA CYS A 15 2.240 2.383 -3.253 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.432 0.847 -5.223 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.694 1.872 -5.877 1.00 0.00 H new ATOM 0 HG CYS A 15 4.926 -0.400 -4.712 1.00 0.00 H new ATOM 206 N TYR A 16 3.836 4.174 -2.663 1.00 0.00 N ATOM 207 CA TYR A 16 4.839 5.152 -2.257 1.00 0.00 C ATOM 208 C TYR A 16 6.241 4.555 -2.324 1.00 0.00 C ATOM 209 O TYR A 16 7.237 5.266 -2.199 1.00 0.00 O ATOM 210 CB TYR A 16 4.552 5.650 -0.840 1.00 0.00 C ATOM 211 CG TYR A 16 3.103 6.013 -0.607 1.00 0.00 C ATOM 212 CD1 TYR A 16 2.377 6.705 -1.569 1.00 0.00 C ATOM 213 CD2 TYR A 16 2.460 5.665 0.574 1.00 0.00 C ATOM 214 CE1 TYR A 16 1.052 7.040 -1.361 1.00 0.00 C ATOM 215 CE2 TYR A 16 1.136 5.994 0.791 1.00 0.00 C ATOM 216 CZ TYR A 16 0.436 6.681 -0.180 1.00 0.00 C ATOM 217 OH TYR A 16 -0.882 7.012 0.033 1.00 0.00 O ATOM 0 H TYR A 16 3.223 3.861 -1.910 1.00 0.00 H new ATOM 0 HA TYR A 16 4.789 5.994 -2.948 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.844 4.879 -0.127 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.173 6.522 -0.638 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.856 6.986 -2.495 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.005 5.128 1.336 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.503 7.579 -2.118 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.651 5.715 1.715 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.163 6.685 0.913 1.00 0.00 H new ATOM 227 N GLU A 17 6.309 3.242 -2.524 1.00 0.00 N ATOM 228 CA GLU A 17 7.588 2.548 -2.607 1.00 0.00 C ATOM 229 C GLU A 17 8.254 2.796 -3.958 1.00 0.00 C ATOM 230 O GLU A 17 9.419 3.189 -4.026 1.00 0.00 O ATOM 231 CB GLU A 17 7.394 1.046 -2.390 1.00 0.00 C ATOM 232 CG GLU A 17 6.467 0.713 -1.233 1.00 0.00 C ATOM 233 CD GLU A 17 6.739 -0.657 -0.643 1.00 0.00 C ATOM 234 OE1 GLU A 17 7.567 -0.749 0.287 1.00 0.00 O ATOM 235 OE2 GLU A 17 6.122 -1.637 -1.110 1.00 0.00 O ATOM 0 H GLU A 17 5.494 2.639 -2.631 1.00 0.00 H new ATOM 0 HA GLU A 17 8.237 2.940 -1.823 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.995 0.604 -3.303 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.365 0.585 -2.211 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.578 1.468 -0.455 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.433 0.758 -1.576 1.00 0.00 H new ATOM 242 N CYS A 18 7.506 2.562 -5.031 1.00 0.00 N ATOM 243 CA CYS A 18 8.022 2.758 -6.381 1.00 0.00 C ATOM 244 C CYS A 18 7.226 3.831 -7.117 1.00 0.00 C ATOM 245 O CYS A 18 7.762 4.547 -7.962 1.00 0.00 O ATOM 246 CB CYS A 18 7.974 1.444 -7.163 1.00 0.00 C ATOM 247 SG CYS A 18 6.288 0.844 -7.504 1.00 0.00 S ATOM 0 H CYS A 18 6.540 2.236 -4.992 1.00 0.00 H new ATOM 0 HA CYS A 18 9.058 3.089 -6.303 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.499 1.577 -8.109 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.514 0.680 -6.603 1.00 0.00 H new ATOM 0 HG CYS A 18 5.632 0.735 -6.387 1.00 0.00 H new ATOM 252 N GLY A 19 5.942 3.937 -6.789 1.00 0.00 N ATOM 253 CA GLY A 19 5.092 4.925 -7.428 1.00 0.00 C ATOM 254 C GLY A 19 3.991 4.294 -8.257 1.00 0.00 C ATOM 255 O GLY A 19 3.299 4.979 -9.010 1.00 0.00 O ATOM 0 H GLY A 19 5.475 3.356 -6.092 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.647 5.565 -6.666 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.701 5.566 -8.066 1.00 0.00 H new ATOM 259 N LYS A 20 3.828 2.982 -8.121 1.00 0.00 N ATOM 260 CA LYS A 20 2.805 2.256 -8.864 1.00 0.00 C ATOM 261 C LYS A 20 1.409 2.729 -8.469 1.00 0.00 C ATOM 262 O LYS A 20 1.257 3.603 -7.616 1.00 0.00 O ATOM 263 CB LYS A 20 2.935 0.752 -8.615 1.00 0.00 C ATOM 264 CG LYS A 20 3.968 0.076 -9.500 1.00 0.00 C ATOM 265 CD LYS A 20 3.347 -0.444 -10.785 1.00 0.00 C ATOM 266 CE LYS A 20 2.634 -1.769 -10.563 1.00 0.00 C ATOM 267 NZ LYS A 20 3.540 -2.930 -10.781 1.00 0.00 N ATOM 0 H LYS A 20 4.392 2.399 -7.502 1.00 0.00 H new ATOM 0 HA LYS A 20 2.951 2.456 -9.926 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.200 0.587 -7.571 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.966 0.280 -8.777 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.762 0.783 -9.739 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.429 -0.750 -8.958 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.640 0.290 -11.172 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.123 -0.569 -11.541 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.238 -1.803 -9.548 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.782 -1.841 -11.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.219 -3.470 -11.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.509 -2.589 -10.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.526 -3.544 -9.942 1.00 0.00 H new ATOM 281 N ALA A 21 0.392 2.144 -9.095 1.00 0.00 N ATOM 282 CA ALA A 21 -0.990 2.503 -8.806 1.00 0.00 C ATOM 283 C ALA A 21 -1.875 1.263 -8.730 1.00 0.00 C ATOM 284 O ALA A 21 -1.532 0.209 -9.268 1.00 0.00 O ATOM 285 CB ALA A 21 -1.517 3.465 -9.860 1.00 0.00 C ATOM 0 H ALA A 21 0.500 1.420 -9.805 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.015 2.996 -7.834 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.551 3.725 -9.631 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.908 4.369 -9.864 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.470 2.991 -10.841 1.00 0.00 H new ATOM 291 N PHE A 22 -3.014 1.394 -8.059 1.00 0.00 N ATOM 292 CA PHE A 22 -3.947 0.284 -7.911 1.00 0.00 C ATOM 293 C PHE A 22 -5.331 0.785 -7.508 1.00 0.00 C ATOM 294 O PHE A 22 -5.458 1.701 -6.695 1.00 0.00 O ATOM 295 CB PHE A 22 -3.429 -0.711 -6.870 1.00 0.00 C ATOM 296 CG PHE A 22 -2.001 -1.120 -7.091 1.00 0.00 C ATOM 297 CD1 PHE A 22 -0.962 -0.359 -6.580 1.00 0.00 C ATOM 298 CD2 PHE A 22 -1.698 -2.266 -7.809 1.00 0.00 C ATOM 299 CE1 PHE A 22 0.353 -0.733 -6.781 1.00 0.00 C ATOM 300 CE2 PHE A 22 -0.385 -2.645 -8.012 1.00 0.00 C ATOM 301 CZ PHE A 22 0.642 -1.877 -7.499 1.00 0.00 C ATOM 0 H PHE A 22 -3.313 2.259 -7.609 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.029 -0.219 -8.875 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.523 -0.269 -5.878 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.060 -1.600 -6.883 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.182 0.537 -6.018 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.497 -2.869 -8.214 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.154 -0.131 -6.377 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.162 -3.541 -8.572 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.669 -2.170 -7.659 1.00 0.00 H new ATOM 311 N ARG A 23 -6.364 0.179 -8.083 1.00 0.00 N ATOM 312 CA ARG A 23 -7.739 0.565 -7.785 1.00 0.00 C ATOM 313 C ARG A 23 -8.044 0.387 -6.301 1.00 0.00 C ATOM 314 O ARG A 23 -8.525 1.307 -5.639 1.00 0.00 O ATOM 315 CB ARG A 23 -8.716 -0.264 -8.621 1.00 0.00 C ATOM 316 CG ARG A 23 -8.700 0.084 -10.100 1.00 0.00 C ATOM 317 CD ARG A 23 -9.962 -0.396 -10.799 1.00 0.00 C ATOM 318 NE ARG A 23 -10.256 0.386 -11.997 1.00 0.00 N ATOM 319 CZ ARG A 23 -10.867 1.565 -11.973 1.00 0.00 C ATOM 320 NH1 ARG A 23 -11.247 2.096 -10.819 1.00 0.00 N ATOM 321 NH2 ARG A 23 -11.099 2.216 -13.106 1.00 0.00 N ATOM 0 H ARG A 23 -6.276 -0.581 -8.758 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.858 1.618 -8.039 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.476 -1.321 -8.503 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.725 -0.121 -8.234 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.604 1.163 -10.220 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.827 -0.368 -10.572 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.849 -1.446 -11.070 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.804 -0.334 -10.110 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.977 0.006 -12.901 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.070 1.599 -9.946 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.716 3.002 -10.804 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.808 1.811 -13.996 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.568 3.121 -13.087 1.00 0.00 H new ATOM 335 N THR A 24 -7.761 -0.804 -5.782 1.00 0.00 N ATOM 336 CA THR A 24 -8.007 -1.104 -4.377 1.00 0.00 C ATOM 337 C THR A 24 -6.698 -1.260 -3.611 1.00 0.00 C ATOM 338 O THR A 24 -5.618 -1.038 -4.158 1.00 0.00 O ATOM 339 CB THR A 24 -8.840 -2.390 -4.214 1.00 0.00 C ATOM 340 OG1 THR A 24 -7.978 -3.533 -4.197 1.00 0.00 O ATOM 341 CG2 THR A 24 -9.850 -2.527 -5.343 1.00 0.00 C ATOM 0 H THR A 24 -7.361 -1.577 -6.314 1.00 0.00 H new ATOM 0 HA THR A 24 -8.567 -0.263 -3.968 1.00 0.00 H new ATOM 0 HB THR A 24 -9.381 -2.329 -3.269 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.515 -4.346 -4.091 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.426 -3.442 -5.207 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.523 -1.670 -5.335 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.325 -2.568 -6.298 1.00 0.00 H new ATOM 349 N ARG A 25 -6.802 -1.643 -2.343 1.00 0.00 N ATOM 350 CA ARG A 25 -5.626 -1.827 -1.502 1.00 0.00 C ATOM 351 C ARG A 25 -5.002 -3.200 -1.734 1.00 0.00 C ATOM 352 O ARG A 25 -3.816 -3.309 -2.048 1.00 0.00 O ATOM 353 CB ARG A 25 -5.997 -1.667 -0.026 1.00 0.00 C ATOM 354 CG ARG A 25 -4.850 -1.172 0.840 1.00 0.00 C ATOM 355 CD ARG A 25 -3.814 -2.261 1.068 1.00 0.00 C ATOM 356 NE ARG A 25 -2.607 -1.743 1.706 1.00 0.00 N ATOM 357 CZ ARG A 25 -2.542 -1.402 2.989 1.00 0.00 C ATOM 358 NH1 ARG A 25 -3.609 -1.525 3.766 1.00 0.00 N ATOM 359 NH2 ARG A 25 -1.407 -0.939 3.496 1.00 0.00 N ATOM 0 H ARG A 25 -7.689 -1.832 -1.876 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.896 -1.064 -1.771 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.831 -0.970 0.057 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.344 -2.626 0.359 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.378 -0.313 0.364 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.238 -0.831 1.800 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.244 -3.046 1.690 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.552 -2.718 0.114 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.768 -1.637 1.136 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.483 -1.882 3.380 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.556 -1.263 4.750 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.584 -0.845 2.901 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.358 -0.677 4.481 1.00 0.00 H new ATOM 373 N SER A 26 -5.808 -4.245 -1.576 1.00 0.00 N ATOM 374 CA SER A 26 -5.334 -5.612 -1.764 1.00 0.00 C ATOM 375 C SER A 26 -4.530 -5.735 -3.055 1.00 0.00 C ATOM 376 O SER A 26 -3.531 -6.451 -3.110 1.00 0.00 O ATOM 377 CB SER A 26 -6.514 -6.584 -1.790 1.00 0.00 C ATOM 378 OG SER A 26 -6.119 -7.877 -1.363 1.00 0.00 O ATOM 0 H SER A 26 -6.792 -4.172 -1.318 1.00 0.00 H new ATOM 0 HA SER A 26 -4.684 -5.864 -0.926 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.310 -6.212 -1.145 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.921 -6.640 -2.799 1.00 0.00 H new ATOM 0 HG SER A 26 -6.891 -8.480 -1.387 1.00 0.00 H new ATOM 384 N ASN A 27 -4.974 -5.031 -4.091 1.00 0.00 N ATOM 385 CA ASN A 27 -4.297 -5.061 -5.382 1.00 0.00 C ATOM 386 C ASN A 27 -2.962 -4.325 -5.314 1.00 0.00 C ATOM 387 O ASN A 27 -2.032 -4.632 -6.061 1.00 0.00 O ATOM 388 CB ASN A 27 -5.183 -4.435 -6.461 1.00 0.00 C ATOM 389 CG ASN A 27 -6.084 -5.453 -7.132 1.00 0.00 C ATOM 390 OD1 ASN A 27 -6.090 -6.629 -6.767 1.00 0.00 O ATOM 391 ND2 ASN A 27 -6.852 -5.005 -8.119 1.00 0.00 N ATOM 0 H ASN A 27 -5.800 -4.433 -4.062 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.105 -6.103 -5.639 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.795 -3.651 -6.015 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.554 -3.959 -7.213 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -7.479 -5.644 -8.607 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.815 -4.022 -8.388 1.00 0.00 H new ATOM 398 N LEU A 28 -2.875 -3.353 -4.413 1.00 0.00 N ATOM 399 CA LEU A 28 -1.653 -2.572 -4.246 1.00 0.00 C ATOM 400 C LEU A 28 -0.640 -3.324 -3.389 1.00 0.00 C ATOM 401 O LEU A 28 0.464 -3.633 -3.840 1.00 0.00 O ATOM 402 CB LEU A 28 -1.973 -1.219 -3.609 1.00 0.00 C ATOM 403 CG LEU A 28 -0.876 -0.615 -2.731 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.334 -0.238 -3.572 1.00 0.00 C ATOM 405 CD2 LEU A 28 -1.403 0.597 -1.978 1.00 0.00 C ATOM 0 H LEU A 28 -3.635 -3.086 -3.787 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.217 -2.408 -5.232 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.205 -0.511 -4.405 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.875 -1.328 -3.006 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.567 -1.364 -2.002 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.104 0.190 -2.930 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.726 -1.128 -4.065 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.040 0.494 -4.324 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.609 1.014 -1.358 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.740 1.350 -2.691 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.238 0.297 -1.345 1.00 0.00 H new ATOM 417 N THR A 29 -1.022 -3.619 -2.151 1.00 0.00 N ATOM 418 CA THR A 29 -0.148 -4.335 -1.231 1.00 0.00 C ATOM 419 C THR A 29 0.449 -5.573 -1.891 1.00 0.00 C ATOM 420 O THR A 29 1.652 -5.818 -1.801 1.00 0.00 O ATOM 421 CB THR A 29 -0.901 -4.760 0.044 1.00 0.00 C ATOM 422 OG1 THR A 29 -1.174 -3.613 0.857 1.00 0.00 O ATOM 423 CG2 THR A 29 -0.090 -5.771 0.841 1.00 0.00 C ATOM 0 H THR A 29 -1.932 -3.373 -1.762 1.00 0.00 H new ATOM 0 HA THR A 29 0.654 -3.649 -0.959 1.00 0.00 H new ATOM 0 HB THR A 29 -1.840 -5.226 -0.254 1.00 0.00 H new ATOM 0 HG1 THR A 29 -1.385 -3.902 1.769 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.642 -6.056 1.736 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.091 -6.655 0.230 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.863 -5.327 1.128 1.00 0.00 H new ATOM 431 N THR A 30 -0.400 -6.351 -2.556 1.00 0.00 N ATOM 432 CA THR A 30 0.044 -7.564 -3.231 1.00 0.00 C ATOM 433 C THR A 30 1.290 -7.302 -4.069 1.00 0.00 C ATOM 434 O THR A 30 2.103 -8.200 -4.288 1.00 0.00 O ATOM 435 CB THR A 30 -1.061 -8.138 -4.138 1.00 0.00 C ATOM 436 OG1 THR A 30 -2.047 -8.808 -3.345 1.00 0.00 O ATOM 437 CG2 THR A 30 -0.476 -9.106 -5.155 1.00 0.00 C ATOM 0 H THR A 30 -1.399 -6.162 -2.641 1.00 0.00 H new ATOM 0 HA THR A 30 0.279 -8.291 -2.454 1.00 0.00 H new ATOM 0 HB THR A 30 -1.528 -7.311 -4.673 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.751 -8.174 -3.094 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.274 -9.499 -5.785 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.253 -8.585 -5.776 1.00 0.00 H new ATOM 0 HG23 THR A 30 0.014 -9.929 -4.634 1.00 0.00 H new ATOM 445 N HIS A 31 1.433 -6.066 -4.537 1.00 0.00 N ATOM 446 CA HIS A 31 2.582 -5.685 -5.351 1.00 0.00 C ATOM 447 C HIS A 31 3.699 -5.114 -4.483 1.00 0.00 C ATOM 448 O HIS A 31 4.880 -5.311 -4.766 1.00 0.00 O ATOM 449 CB HIS A 31 2.168 -4.662 -6.409 1.00 0.00 C ATOM 450 CG HIS A 31 3.264 -3.714 -6.787 1.00 0.00 C ATOM 451 ND1 HIS A 31 4.161 -3.967 -7.803 1.00 0.00 N ATOM 452 CD2 HIS A 31 3.604 -2.506 -6.279 1.00 0.00 C ATOM 453 CE1 HIS A 31 5.006 -2.957 -7.903 1.00 0.00 C ATOM 454 NE2 HIS A 31 4.690 -2.057 -6.989 1.00 0.00 N ATOM 0 H HIS A 31 0.768 -5.312 -4.367 1.00 0.00 H new ATOM 0 HA HIS A 31 2.955 -6.580 -5.849 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.832 -5.190 -7.301 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.317 -4.091 -6.037 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.113 -1.991 -5.467 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.817 -2.880 -8.612 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.174 -1.172 -6.836 1.00 0.00 H new ATOM 462 N GLN A 32 3.315 -4.404 -3.426 1.00 0.00 N ATOM 463 CA GLN A 32 4.285 -3.803 -2.518 1.00 0.00 C ATOM 464 C GLN A 32 5.199 -4.865 -1.916 1.00 0.00 C ATOM 465 O GLN A 32 6.270 -4.555 -1.395 1.00 0.00 O ATOM 466 CB GLN A 32 3.566 -3.041 -1.403 1.00 0.00 C ATOM 467 CG GLN A 32 2.864 -1.781 -1.882 1.00 0.00 C ATOM 468 CD GLN A 32 2.817 -0.699 -0.821 1.00 0.00 C ATOM 469 OE1 GLN A 32 3.837 -0.354 -0.225 1.00 0.00 O ATOM 470 NE2 GLN A 32 1.629 -0.157 -0.580 1.00 0.00 N ATOM 0 H GLN A 32 2.341 -4.231 -3.178 1.00 0.00 H new ATOM 0 HA GLN A 32 4.897 -3.106 -3.090 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.833 -3.700 -0.938 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.289 -2.773 -0.632 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.377 -1.397 -2.764 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.848 -2.030 -2.187 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.809 -0.474 -1.098 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.536 0.576 0.123 1.00 0.00 H new ATOM 479 N VAL A 33 4.769 -6.121 -1.993 1.00 0.00 N ATOM 480 CA VAL A 33 5.549 -7.230 -1.456 1.00 0.00 C ATOM 481 C VAL A 33 6.965 -7.230 -2.021 1.00 0.00 C ATOM 482 O VAL A 33 7.917 -7.608 -1.338 1.00 0.00 O ATOM 483 CB VAL A 33 4.885 -8.585 -1.766 1.00 0.00 C ATOM 484 CG1 VAL A 33 5.656 -9.720 -1.109 1.00 0.00 C ATOM 485 CG2 VAL A 33 3.433 -8.582 -1.311 1.00 0.00 C ATOM 0 H VAL A 33 3.885 -6.396 -2.422 1.00 0.00 H new ATOM 0 HA VAL A 33 5.592 -7.093 -0.375 1.00 0.00 H new ATOM 0 HB VAL A 33 4.904 -8.742 -2.844 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.172 -10.669 -1.339 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.678 -9.732 -1.487 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.671 -9.573 -0.029 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.979 -9.547 -1.537 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.389 -8.403 -0.237 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.890 -7.794 -1.833 1.00 0.00 H new ATOM 495 N ILE A 34 7.097 -6.802 -3.272 1.00 0.00 N ATOM 496 CA ILE A 34 8.397 -6.750 -3.929 1.00 0.00 C ATOM 497 C ILE A 34 9.369 -5.866 -3.155 1.00 0.00 C ATOM 498 O ILE A 34 10.584 -6.061 -3.212 1.00 0.00 O ATOM 499 CB ILE A 34 8.280 -6.224 -5.371 1.00 0.00 C ATOM 500 CG1 ILE A 34 7.867 -4.751 -5.368 1.00 0.00 C ATOM 501 CG2 ILE A 34 7.280 -7.058 -6.159 1.00 0.00 C ATOM 502 CD1 ILE A 34 7.588 -4.199 -6.748 1.00 0.00 C ATOM 0 H ILE A 34 6.319 -6.486 -3.851 1.00 0.00 H new ATOM 0 HA ILE A 34 8.778 -7.771 -3.954 1.00 0.00 H new ATOM 0 HB ILE A 34 9.254 -6.308 -5.853 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.976 -4.633 -4.751 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.657 -4.161 -4.903 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.208 -6.674 -7.177 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.612 -8.096 -6.185 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.302 -7.002 -5.680 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.301 -3.150 -6.669 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.484 -4.285 -7.362 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.777 -4.764 -7.209 1.00 0.00 H new ATOM 514 N HIS A 35 8.826 -4.893 -2.429 1.00 0.00 N ATOM 515 CA HIS A 35 9.646 -3.980 -1.641 1.00 0.00 C ATOM 516 C HIS A 35 9.809 -4.491 -0.213 1.00 0.00 C ATOM 517 O HIS A 35 10.664 -4.015 0.535 1.00 0.00 O ATOM 518 CB HIS A 35 9.021 -2.584 -1.627 1.00 0.00 C ATOM 519 CG HIS A 35 8.732 -2.044 -2.994 1.00 0.00 C ATOM 520 ND1 HIS A 35 7.557 -1.823 -3.629 1.00 0.00 N flip ATOM 521 CD2 HIS A 35 9.720 -1.662 -3.877 1.00 0.00 C flip ATOM 522 CE1 HIS A 35 7.854 -1.316 -4.870 1.00 0.00 C flip ATOM 523 NE2 HIS A 35 9.166 -1.229 -4.995 1.00 0.00 N flip ATOM 0 H HIS A 35 7.823 -4.717 -2.370 1.00 0.00 H new ATOM 0 HA HIS A 35 10.632 -3.925 -2.103 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.094 -2.615 -1.054 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.693 -1.899 -1.109 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.625 -2.000 -3.255 1.00 0.00 H new ATOM 0 HD2 HIS A 35 10.782 -1.710 -3.684 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.132 -1.034 -5.622 1.00 0.00 H new ATOM 531 N THR A 36 8.983 -5.463 0.161 1.00 0.00 N ATOM 532 CA THR A 36 9.034 -6.038 1.499 1.00 0.00 C ATOM 533 C THR A 36 9.877 -7.307 1.521 1.00 0.00 C ATOM 534 O THR A 36 9.982 -8.012 0.518 1.00 0.00 O ATOM 535 CB THR A 36 7.623 -6.363 2.025 1.00 0.00 C ATOM 536 OG1 THR A 36 7.180 -7.617 1.495 1.00 0.00 O ATOM 537 CG2 THR A 36 6.638 -5.268 1.645 1.00 0.00 C ATOM 0 H THR A 36 8.270 -5.869 -0.445 1.00 0.00 H new ATOM 0 HA THR A 36 9.492 -5.290 2.147 1.00 0.00 H new ATOM 0 HB THR A 36 7.669 -6.425 3.112 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.430 -7.679 0.550 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.649 -5.520 2.027 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.963 -4.321 2.075 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.595 -5.178 0.560 1.00 0.00 H new