USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=7 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 15:sc= 0.92 USER MOD Set 1.2: A 18 CYS SG : rot -54:sc= -0.817 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.0864 K(o=-2.7,f=-5.3) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -2.7 K(o=-2.7,f=-4.2) 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= -0.0285 X(o=-0.028,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -120:sc= -0.203 (180deg=-1.77) USER MOD Single : A 24 HIS : no HD1:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 25 ASN : amide:sc= -1.69 K(o=-1.7,f=-0.87!) 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 X(o=0,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.530 -7.781 1.373 1.00 0.00 N ATOM 103 CA LYS A 11 -6.120 -6.473 1.114 1.00 0.00 C ATOM 104 C LYS A 11 -5.413 -5.777 -0.044 1.00 0.00 C ATOM 105 O LYS A 11 -4.230 -5.999 -0.305 1.00 0.00 O ATOM 106 CB LYS A 11 -6.047 -5.601 2.369 1.00 0.00 C ATOM 107 CG LYS A 11 -6.584 -6.282 3.616 1.00 0.00 C ATOM 108 CD LYS A 11 -8.072 -6.031 3.792 1.00 0.00 C ATOM 109 CE LYS A 11 -8.904 -7.097 3.095 1.00 0.00 C ATOM 110 NZ LYS A 11 -9.198 -8.246 3.995 1.00 0.00 N ATOM 0 HA LYS A 11 -7.165 -6.621 0.842 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.010 -5.313 2.541 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.609 -4.683 2.196 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.400 -7.355 3.554 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.047 -5.917 4.491 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.316 -6.014 4.854 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.326 -5.050 3.391 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.840 -6.658 2.748 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.373 -7.453 2.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.767 -8.951 3.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.306 -8.680 4.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.727 -7.910 4.825 1.00 0.00 H new ATOM 124 N PRO A 12 -6.151 -4.912 -0.756 1.00 0.00 N ATOM 125 CA PRO A 12 -5.614 -4.164 -1.896 1.00 0.00 C ATOM 126 C PRO A 12 -4.605 -3.103 -1.470 1.00 0.00 C ATOM 127 O PRO A 12 -3.986 -2.449 -2.309 1.00 0.00 O ATOM 128 CB PRO A 12 -6.855 -3.507 -2.505 1.00 0.00 C ATOM 129 CG PRO A 12 -7.821 -3.401 -1.376 1.00 0.00 C ATOM 130 CD PRO A 12 -7.567 -4.598 -0.501 1.00 0.00 C ATOM 0 HA PRO A 12 -5.073 -4.809 -2.588 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.621 -2.526 -2.919 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.262 -4.107 -3.319 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.674 -2.474 -0.822 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.848 -3.395 -1.740 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.746 -4.372 0.550 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.217 -5.433 -0.763 1.00 0.00 H new ATOM 138 N TYR A 13 -4.443 -2.938 -0.162 1.00 0.00 N ATOM 139 CA TYR A 13 -3.510 -1.955 0.375 1.00 0.00 C ATOM 140 C TYR A 13 -2.526 -2.609 1.340 1.00 0.00 C ATOM 141 O TYR A 13 -2.871 -2.927 2.479 1.00 0.00 O ATOM 142 CB TYR A 13 -4.270 -0.835 1.086 1.00 0.00 C ATOM 143 CG TYR A 13 -5.279 -0.133 0.205 1.00 0.00 C ATOM 144 CD1 TYR A 13 -4.901 0.928 -0.609 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.610 -0.531 0.186 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.819 1.572 -1.415 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.535 0.106 -0.618 1.00 0.00 C ATOM 148 CZ TYR A 13 -7.135 1.157 -1.417 1.00 0.00 C ATOM 149 OH TYR A 13 -8.053 1.795 -2.219 1.00 0.00 O ATOM 0 H TYR A 13 -4.946 -3.473 0.546 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.948 -1.532 -0.458 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.784 -1.250 1.953 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.555 -0.102 1.460 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.872 1.255 -0.611 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.927 -1.353 0.811 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.509 2.396 -2.040 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.566 -0.217 -0.621 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.933 1.380 -2.103 1.00 0.00 H new ATOM 159 N LYS A 14 -1.296 -2.807 0.877 1.00 0.00 N ATOM 160 CA LYS A 14 -0.259 -3.421 1.697 1.00 0.00 C ATOM 161 C LYS A 14 1.031 -2.609 1.640 1.00 0.00 C ATOM 162 O LYS A 14 1.471 -2.198 0.566 1.00 0.00 O ATOM 163 CB LYS A 14 0.007 -4.854 1.231 1.00 0.00 C ATOM 164 CG LYS A 14 1.260 -5.467 1.832 1.00 0.00 C ATOM 165 CD LYS A 14 1.737 -6.664 1.027 1.00 0.00 C ATOM 166 CE LYS A 14 2.526 -7.637 1.890 1.00 0.00 C ATOM 167 NZ LYS A 14 2.743 -8.939 1.200 1.00 0.00 N ATOM 0 H LYS A 14 -0.993 -2.551 -0.063 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.610 -3.440 2.729 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.851 -5.476 1.488 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.093 -4.864 0.144 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.050 -4.717 1.872 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.059 -5.774 2.858 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.879 -7.176 0.591 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.359 -6.323 0.200 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.490 -7.197 2.146 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.994 -7.806 2.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.284 -9.575 1.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.824 -9.372 0.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.273 -8.781 0.319 1.00 0.00 H new ATOM 181 N CYS A 15 1.635 -2.383 2.802 1.00 0.00 N ATOM 182 CA CYS A 15 2.875 -1.621 2.884 1.00 0.00 C ATOM 183 C CYS A 15 4.043 -2.421 2.314 1.00 0.00 C ATOM 184 O CYS A 15 4.015 -3.651 2.292 1.00 0.00 O ATOM 185 CB CYS A 15 3.167 -1.237 4.336 1.00 0.00 C ATOM 186 SG CYS A 15 4.543 -0.059 4.532 1.00 0.00 S ATOM 0 H CYS A 15 1.285 -2.717 3.700 1.00 0.00 H new ATOM 0 HA CYS A 15 2.755 -0.714 2.292 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.267 -0.804 4.774 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.394 -2.141 4.901 1.00 0.00 H new ATOM 0 HG CYS A 15 4.819 0.482 3.382 1.00 0.00 H new ATOM 191 N ASN A 16 5.069 -1.712 1.854 1.00 0.00 N ATOM 192 CA ASN A 16 6.247 -2.355 1.283 1.00 0.00 C ATOM 193 C ASN A 16 7.462 -2.166 2.186 1.00 0.00 C ATOM 194 O ASN A 16 8.301 -3.058 2.309 1.00 0.00 O ATOM 195 CB ASN A 16 6.539 -1.789 -0.109 1.00 0.00 C ATOM 196 CG ASN A 16 5.384 -1.995 -1.070 1.00 0.00 C ATOM 197 OD1 ASN A 16 4.868 -1.040 -1.651 1.00 0.00 O ATOM 198 ND2 ASN A 16 4.973 -3.246 -1.242 1.00 0.00 N ATOM 0 H ASN A 16 5.108 -0.693 1.865 1.00 0.00 H new ATOM 0 HA ASN A 16 6.042 -3.422 1.198 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.755 -0.724 -0.027 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.433 -2.265 -0.512 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.200 -3.446 -1.877 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.430 -4.007 -0.739 1.00 0.00 H new ATOM 205 N GLU A 17 7.548 -0.998 2.816 1.00 0.00 N ATOM 206 CA GLU A 17 8.660 -0.692 3.708 1.00 0.00 C ATOM 207 C GLU A 17 8.786 -1.748 4.802 1.00 0.00 C ATOM 208 O GLU A 17 9.867 -2.289 5.038 1.00 0.00 O ATOM 209 CB GLU A 17 8.474 0.691 4.336 1.00 0.00 C ATOM 210 CG GLU A 17 8.558 1.831 3.335 1.00 0.00 C ATOM 211 CD GLU A 17 7.335 1.916 2.443 1.00 0.00 C ATOM 212 OE1 GLU A 17 6.228 1.595 2.924 1.00 0.00 O ATOM 213 OE2 GLU A 17 7.484 2.303 1.266 1.00 0.00 O ATOM 0 H GLU A 17 6.861 -0.249 2.725 1.00 0.00 H new ATOM 0 HA GLU A 17 9.577 -0.694 3.118 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.505 0.727 4.834 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.233 0.837 5.104 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.678 2.772 3.871 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.446 1.701 2.716 1.00 0.00 H new ATOM 220 N CYS A 18 7.674 -2.035 5.469 1.00 0.00 N ATOM 221 CA CYS A 18 7.657 -3.024 6.540 1.00 0.00 C ATOM 222 C CYS A 18 7.098 -4.354 6.044 1.00 0.00 C ATOM 223 O CYS A 18 7.578 -5.422 6.422 1.00 0.00 O ATOM 224 CB CYS A 18 6.826 -2.517 7.719 1.00 0.00 C ATOM 225 SG CYS A 18 5.074 -2.217 7.319 1.00 0.00 S ATOM 0 H CYS A 18 6.771 -1.596 5.287 1.00 0.00 H new ATOM 0 HA CYS A 18 8.684 -3.182 6.870 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.883 -3.244 8.529 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.267 -1.591 8.089 1.00 0.00 H new ATOM 0 HG CYS A 18 4.993 -1.421 6.294 1.00 0.00 H new ATOM 230 N GLY A 19 6.078 -4.281 5.193 1.00 0.00 N ATOM 231 CA GLY A 19 5.470 -5.485 4.658 1.00 0.00 C ATOM 232 C GLY A 19 4.174 -5.840 5.360 1.00 0.00 C ATOM 233 O GLY A 19 3.808 -7.012 5.448 1.00 0.00 O ATOM 0 H GLY A 19 5.662 -3.409 4.865 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.278 -5.349 3.594 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.170 -6.315 4.752 1.00 0.00 H new ATOM 237 N LYS A 20 3.478 -4.826 5.863 1.00 0.00 N ATOM 238 CA LYS A 20 2.215 -5.036 6.561 1.00 0.00 C ATOM 239 C LYS A 20 1.031 -4.799 5.629 1.00 0.00 C ATOM 240 O LYS A 20 1.200 -4.331 4.502 1.00 0.00 O ATOM 241 CB LYS A 20 2.118 -4.106 7.773 1.00 0.00 C ATOM 242 CG LYS A 20 2.692 -4.704 9.046 1.00 0.00 C ATOM 243 CD LYS A 20 3.136 -3.624 10.018 1.00 0.00 C ATOM 244 CE LYS A 20 4.152 -4.156 11.016 1.00 0.00 C ATOM 245 NZ LYS A 20 5.416 -4.577 10.350 1.00 0.00 N ATOM 0 H LYS A 20 3.767 -3.850 5.800 1.00 0.00 H new ATOM 0 HA LYS A 20 2.185 -6.071 6.901 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.642 -3.176 7.550 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.072 -3.850 7.941 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.943 -5.337 9.522 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.540 -5.343 8.799 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.570 -2.791 9.465 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.269 -3.235 10.552 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.371 -3.387 11.757 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.725 -5.003 11.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.584 -5.587 10.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.339 -4.417 9.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.210 -4.021 10.728 1.00 0.00 H new ATOM 259 N VAL A 21 -0.166 -5.122 6.106 1.00 0.00 N ATOM 260 CA VAL A 21 -1.378 -4.942 5.316 1.00 0.00 C ATOM 261 C VAL A 21 -2.456 -4.223 6.119 1.00 0.00 C ATOM 262 O VAL A 21 -2.469 -4.277 7.349 1.00 0.00 O ATOM 263 CB VAL A 21 -1.934 -6.292 4.825 1.00 0.00 C ATOM 264 CG1 VAL A 21 -2.988 -6.076 3.749 1.00 0.00 C ATOM 265 CG2 VAL A 21 -0.809 -7.176 4.310 1.00 0.00 C ATOM 0 H VAL A 21 -0.323 -5.510 7.036 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.106 -4.334 4.453 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.407 -6.798 5.667 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.369 -7.041 3.414 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.807 -5.483 4.156 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.543 -5.549 2.905 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.220 -8.126 3.967 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.306 -6.678 3.481 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.094 -7.359 5.112 1.00 0.00 H new ATOM 275 N PHE A 22 -3.360 -3.549 5.416 1.00 0.00 N ATOM 276 CA PHE A 22 -4.443 -2.818 6.063 1.00 0.00 C ATOM 277 C PHE A 22 -5.761 -3.032 5.325 1.00 0.00 C ATOM 278 O PHE A 22 -5.796 -3.651 4.262 1.00 0.00 O ATOM 279 CB PHE A 22 -4.115 -1.324 6.121 1.00 0.00 C ATOM 280 CG PHE A 22 -2.800 -1.025 6.784 1.00 0.00 C ATOM 281 CD1 PHE A 22 -1.608 -1.211 6.104 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.757 -0.557 8.087 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.397 -0.936 6.710 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.549 -0.280 8.699 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.368 -0.471 8.010 1.00 0.00 C ATOM 0 H PHE A 22 -3.364 -3.494 4.397 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.549 -3.200 7.078 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.101 -0.923 5.107 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.910 -0.806 6.658 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.625 -1.575 5.088 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.678 -0.407 8.631 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.525 -1.084 6.168 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.529 0.085 9.715 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.577 -0.257 8.487 1.00 0.00 H new ATOM 295 N ARG A 23 -6.843 -2.516 5.898 1.00 0.00 N ATOM 296 CA ARG A 23 -8.165 -2.651 5.297 1.00 0.00 C ATOM 297 C ARG A 23 -8.664 -1.308 4.772 1.00 0.00 C ATOM 298 O ARG A 23 -9.867 -1.101 4.611 1.00 0.00 O ATOM 299 CB ARG A 23 -9.157 -3.213 6.316 1.00 0.00 C ATOM 300 CG ARG A 23 -10.363 -3.889 5.684 1.00 0.00 C ATOM 301 CD ARG A 23 -11.592 -3.782 6.574 1.00 0.00 C ATOM 302 NE ARG A 23 -12.605 -4.775 6.228 1.00 0.00 N ATOM 303 CZ ARG A 23 -13.413 -4.666 5.179 1.00 0.00 C ATOM 304 NH1 ARG A 23 -13.326 -3.614 4.377 1.00 0.00 N ATOM 305 NH2 ARG A 23 -14.310 -5.612 4.931 1.00 0.00 N ATOM 0 H ARG A 23 -6.831 -2.000 6.778 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.086 -3.342 4.458 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.642 -3.931 6.954 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.501 -2.404 6.960 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.572 -3.432 4.717 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -10.137 -4.939 5.498 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.298 -3.912 7.616 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -12.018 -2.783 6.485 1.00 0.00 H new ATOM 0 HE ARG A 23 -12.697 -5.597 6.824 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.637 -2.885 4.564 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -13.948 -3.533 3.572 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -14.379 -6.423 5.546 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -14.930 -5.528 4.126 1.00 0.00 H new ATOM 319 N HIS A 24 -7.731 -0.399 4.507 1.00 0.00 N ATOM 320 CA HIS A 24 -8.076 0.925 4.000 1.00 0.00 C ATOM 321 C HIS A 24 -6.823 1.692 3.588 1.00 0.00 C ATOM 322 O HIS A 24 -5.731 1.434 4.093 1.00 0.00 O ATOM 323 CB HIS A 24 -8.847 1.714 5.058 1.00 0.00 C ATOM 324 CG HIS A 24 -9.818 2.698 4.481 1.00 0.00 C ATOM 325 ND1 HIS A 24 -9.581 4.056 4.441 1.00 0.00 N ATOM 326 CD2 HIS A 24 -11.035 2.514 3.918 1.00 0.00 C ATOM 327 CE1 HIS A 24 -10.610 4.664 3.880 1.00 0.00 C ATOM 328 NE2 HIS A 24 -11.506 3.751 3.552 1.00 0.00 N ATOM 0 H HIS A 24 -6.731 -0.555 4.635 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.708 0.798 3.121 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -9.387 1.016 5.698 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.137 2.245 5.692 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.542 1.570 3.782 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.703 5.728 3.717 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -12.402 3.935 3.100 1.00 0.00 H new ATOM 336 N ASN A 25 -6.989 2.636 2.667 1.00 0.00 N ATOM 337 CA ASN A 25 -5.871 3.440 2.187 1.00 0.00 C ATOM 338 C ASN A 25 -5.506 4.523 3.198 1.00 0.00 C ATOM 339 O ASN A 25 -4.367 4.598 3.659 1.00 0.00 O ATOM 340 CB ASN A 25 -6.217 4.079 0.840 1.00 0.00 C ATOM 341 CG ASN A 25 -5.000 4.655 0.144 1.00 0.00 C ATOM 342 OD1 ASN A 25 -4.526 4.110 -0.853 1.00 0.00 O ATOM 343 ND2 ASN A 25 -4.487 5.762 0.668 1.00 0.00 N ATOM 0 H ASN A 25 -7.886 2.863 2.238 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.011 2.783 2.060 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -6.681 3.333 0.196 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -6.952 4.869 0.994 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.667 6.195 0.243 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.913 6.179 1.496 1.00 0.00 H new ATOM 350 N SER A 26 -6.481 5.361 3.537 1.00 0.00 N ATOM 351 CA SER A 26 -6.262 6.442 4.491 1.00 0.00 C ATOM 352 C SER A 26 -5.396 5.972 5.656 1.00 0.00 C ATOM 353 O SER A 26 -4.434 6.639 6.038 1.00 0.00 O ATOM 354 CB SER A 26 -7.600 6.968 5.015 1.00 0.00 C ATOM 355 OG SER A 26 -7.412 8.098 5.849 1.00 0.00 O ATOM 0 H SER A 26 -7.430 5.312 3.165 1.00 0.00 H new ATOM 0 HA SER A 26 -5.740 7.248 3.975 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.243 7.234 4.176 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.111 6.182 5.572 1.00 0.00 H new ATOM 0 HG SER A 26 -8.282 8.416 6.170 1.00 0.00 H new ATOM 361 N TYR A 27 -5.745 4.819 6.216 1.00 0.00 N ATOM 362 CA TYR A 27 -5.002 4.259 7.339 1.00 0.00 C ATOM 363 C TYR A 27 -3.564 3.943 6.938 1.00 0.00 C ATOM 364 O TYR A 27 -2.626 4.194 7.696 1.00 0.00 O ATOM 365 CB TYR A 27 -5.690 2.993 7.852 1.00 0.00 C ATOM 366 CG TYR A 27 -7.142 3.200 8.221 1.00 0.00 C ATOM 367 CD1 TYR A 27 -7.580 4.409 8.748 1.00 0.00 C ATOM 368 CD2 TYR A 27 -8.075 2.187 8.042 1.00 0.00 C ATOM 369 CE1 TYR A 27 -8.905 4.602 9.087 1.00 0.00 C ATOM 370 CE2 TYR A 27 -9.403 2.372 8.377 1.00 0.00 C ATOM 371 CZ TYR A 27 -9.813 3.581 8.899 1.00 0.00 C ATOM 372 OH TYR A 27 -11.134 3.769 9.235 1.00 0.00 O ATOM 0 H TYR A 27 -6.537 4.254 5.911 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.983 5.003 8.136 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.625 2.219 7.087 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -5.151 2.625 8.725 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.872 5.211 8.895 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -7.757 1.239 7.634 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.228 5.547 9.497 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -10.116 1.574 8.231 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.641 2.953 9.039 1.00 0.00 H new ATOM 382 N LEU A 28 -3.399 3.392 5.741 1.00 0.00 N ATOM 383 CA LEU A 28 -2.075 3.042 5.236 1.00 0.00 C ATOM 384 C LEU A 28 -1.213 4.287 5.059 1.00 0.00 C ATOM 385 O LEU A 28 -0.080 4.343 5.537 1.00 0.00 O ATOM 386 CB LEU A 28 -2.196 2.298 3.906 1.00 0.00 C ATOM 387 CG LEU A 28 -0.897 2.111 3.121 1.00 0.00 C ATOM 388 CD1 LEU A 28 0.074 1.235 3.896 1.00 0.00 C ATOM 389 CD2 LEU A 28 -1.183 1.511 1.752 1.00 0.00 C ATOM 0 H LEU A 28 -4.164 3.178 5.102 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.595 2.392 5.967 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.624 1.315 4.100 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.904 2.835 3.275 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.437 3.089 2.979 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.992 1.113 3.322 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.304 1.705 4.852 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.377 0.258 4.070 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.247 1.385 1.207 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.666 0.541 1.873 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.841 2.176 1.193 1.00 0.00 H new ATOM 401 N SER A 29 -1.757 5.285 4.371 1.00 0.00 N ATOM 402 CA SER A 29 -1.037 6.530 4.129 1.00 0.00 C ATOM 403 C SER A 29 -0.484 7.099 5.432 1.00 0.00 C ATOM 404 O SER A 29 0.679 7.497 5.504 1.00 0.00 O ATOM 405 CB SER A 29 -1.956 7.554 3.461 1.00 0.00 C ATOM 406 OG SER A 29 -1.221 8.674 2.998 1.00 0.00 O ATOM 0 H SER A 29 -2.695 5.256 3.971 1.00 0.00 H new ATOM 0 HA SER A 29 -0.201 6.314 3.463 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.479 7.088 2.626 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.716 7.882 4.170 1.00 0.00 H new ATOM 0 HG SER A 29 -1.831 9.313 2.574 1.00 0.00 H new ATOM 412 N ARG A 30 -1.326 7.135 6.459 1.00 0.00 N ATOM 413 CA ARG A 30 -0.924 7.657 7.760 1.00 0.00 C ATOM 414 C ARG A 30 0.148 6.773 8.392 1.00 0.00 C ATOM 415 O ARG A 30 1.002 7.252 9.138 1.00 0.00 O ATOM 416 CB ARG A 30 -2.134 7.755 8.690 1.00 0.00 C ATOM 417 CG ARG A 30 -3.201 8.720 8.202 1.00 0.00 C ATOM 418 CD ARG A 30 -4.429 8.693 9.098 1.00 0.00 C ATOM 419 NE ARG A 30 -4.314 9.629 10.214 1.00 0.00 N ATOM 420 CZ ARG A 30 -3.698 9.340 11.354 1.00 0.00 C ATOM 421 NH1 ARG A 30 -3.144 8.149 11.529 1.00 0.00 N ATOM 422 NH2 ARG A 30 -3.635 10.245 12.323 1.00 0.00 N ATOM 0 H ARG A 30 -2.291 6.809 6.416 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.508 8.653 7.612 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.576 6.765 8.803 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.797 8.068 9.678 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.793 9.730 8.172 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.488 8.462 7.182 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -5.313 8.938 8.509 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.573 7.684 9.485 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.730 10.555 10.112 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.190 7.451 10.787 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.671 7.930 12.406 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -4.060 11.163 12.192 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.162 10.022 13.199 1.00 0.00 H new ATOM 436 N HIS A 31 0.095 5.479 8.089 1.00 0.00 N ATOM 437 CA HIS A 31 1.061 4.528 8.628 1.00 0.00 C ATOM 438 C HIS A 31 2.437 4.738 8.003 1.00 0.00 C ATOM 439 O HIS A 31 3.433 4.883 8.710 1.00 0.00 O ATOM 440 CB HIS A 31 0.589 3.095 8.380 1.00 0.00 C ATOM 441 CG HIS A 31 1.698 2.088 8.395 1.00 0.00 C ATOM 442 ND1 HIS A 31 2.263 1.609 9.558 1.00 0.00 N ATOM 443 CD2 HIS A 31 2.345 1.469 7.381 1.00 0.00 C ATOM 444 CE1 HIS A 31 3.211 0.739 9.258 1.00 0.00 C ATOM 445 NE2 HIS A 31 3.281 0.636 7.943 1.00 0.00 N ATOM 0 H HIS A 31 -0.606 5.066 7.474 1.00 0.00 H new ATOM 0 HA HIS A 31 1.140 4.697 9.702 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.145 2.826 9.140 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.081 3.050 7.416 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.160 1.605 6.326 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.824 0.203 9.967 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.925 0.035 7.429 1.00 0.00 H new ATOM 453 N GLN A 32 2.482 4.753 6.675 1.00 0.00 N ATOM 454 CA GLN A 32 3.737 4.944 5.956 1.00 0.00 C ATOM 455 C GLN A 32 4.563 6.059 6.589 1.00 0.00 C ATOM 456 O GLN A 32 5.781 6.112 6.424 1.00 0.00 O ATOM 457 CB GLN A 32 3.462 5.268 4.486 1.00 0.00 C ATOM 458 CG GLN A 32 2.779 4.139 3.732 1.00 0.00 C ATOM 459 CD GLN A 32 2.525 4.480 2.277 1.00 0.00 C ATOM 460 OE1 GLN A 32 1.973 5.535 1.962 1.00 0.00 O ATOM 461 NE2 GLN A 32 2.926 3.586 1.380 1.00 0.00 N ATOM 0 H GLN A 32 1.665 4.635 6.075 1.00 0.00 H new ATOM 0 HA GLN A 32 4.306 4.016 6.016 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.839 6.161 4.430 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.404 5.506 3.992 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.397 3.243 3.789 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.832 3.904 4.217 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.379 2.725 1.686 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.781 3.761 0.386 1.00 0.00 H new ATOM 470 N ARG A 33 3.891 6.948 7.314 1.00 0.00 N ATOM 471 CA ARG A 33 4.563 8.062 7.970 1.00 0.00 C ATOM 472 C ARG A 33 5.789 7.581 8.741 1.00 0.00 C ATOM 473 O ARG A 33 6.884 8.122 8.586 1.00 0.00 O ATOM 474 CB ARG A 33 3.600 8.779 8.919 1.00 0.00 C ATOM 475 CG ARG A 33 2.347 9.302 8.235 1.00 0.00 C ATOM 476 CD ARG A 33 2.630 10.574 7.451 1.00 0.00 C ATOM 477 NE ARG A 33 3.350 10.304 6.209 1.00 0.00 N ATOM 478 CZ ARG A 33 3.970 11.240 5.501 1.00 0.00 C ATOM 479 NH1 ARG A 33 3.960 12.501 5.909 1.00 0.00 N ATOM 480 NH2 ARG A 33 4.604 10.916 4.381 1.00 0.00 N ATOM 0 H ARG A 33 2.882 6.918 7.461 1.00 0.00 H new ATOM 0 HA ARG A 33 4.891 8.760 7.199 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.310 8.093 9.715 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.121 9.612 9.390 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.953 8.539 7.563 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.578 9.497 8.982 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.690 11.076 7.223 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.214 11.257 8.067 1.00 0.00 H new ATOM 0 HE ARG A 33 3.378 9.343 5.867 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.475 12.755 6.770 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.438 13.218 5.362 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.615 9.947 4.063 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.080 11.636 3.838 1.00 0.00 H new ATOM 494 N ILE A 34 5.596 6.562 9.571 1.00 0.00 N ATOM 495 CA ILE A 34 6.685 6.007 10.365 1.00 0.00 C ATOM 496 C ILE A 34 7.882 5.656 9.487 1.00 0.00 C ATOM 497 O ILE A 34 9.013 5.572 9.966 1.00 0.00 O ATOM 498 CB ILE A 34 6.239 4.749 11.132 1.00 0.00 C ATOM 499 CG1 ILE A 34 5.984 3.595 10.160 1.00 0.00 C ATOM 500 CG2 ILE A 34 4.992 5.043 11.952 1.00 0.00 C ATOM 501 CD1 ILE A 34 6.005 2.234 10.818 1.00 0.00 C ATOM 0 H ILE A 34 4.696 6.104 9.711 1.00 0.00 H new ATOM 0 HA ILE A 34 6.976 6.775 11.082 1.00 0.00 H new ATOM 0 HB ILE A 34 7.038 4.455 11.813 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.017 3.742 9.680 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.738 3.621 9.373 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.689 4.144 12.489 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.206 5.838 12.667 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.187 5.359 11.289 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.817 1.465 10.069 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.980 2.065 11.274 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.233 2.189 11.586 1.00 0.00 H new ATOM 513 N HIS A 35 7.625 5.454 8.199 1.00 0.00 N ATOM 514 CA HIS A 35 8.681 5.115 7.252 1.00 0.00 C ATOM 515 C HIS A 35 9.257 6.371 6.607 1.00 0.00 C ATOM 516 O HIS A 35 10.461 6.622 6.676 1.00 0.00 O ATOM 517 CB HIS A 35 8.145 4.173 6.174 1.00 0.00 C ATOM 518 CG HIS A 35 7.771 2.819 6.692 1.00 0.00 C ATOM 519 ND1 HIS A 35 8.675 1.965 7.289 1.00 0.00 N ATOM 520 CD2 HIS A 35 6.582 2.173 6.703 1.00 0.00 C ATOM 521 CE1 HIS A 35 8.058 0.852 7.643 1.00 0.00 C ATOM 522 NE2 HIS A 35 6.787 0.952 7.299 1.00 0.00 N ATOM 0 H HIS A 35 6.694 5.519 7.787 1.00 0.00 H new ATOM 0 HA HIS A 35 9.478 4.612 7.800 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.271 4.628 5.707 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.899 4.059 5.395 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.646 2.547 6.315 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.515 0.004 8.131 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.074 0.239 7.451 1.00 0.00 H new