USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 204 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 13 HIS : no HD1:sc= -5.21 K(o=-9.7,f=-7.9!) USER MOD Set 1.2: A 29 MET CE :methyl 180:sc= -4.5 (180deg=-2.53) USER MOD Set 2.1: A 12 CYS SG : rot 120:sc= -0.887 USER MOD Set 2.2: A 15 CYS SG : rot -39:sc= -2.63 USER MOD Set 2.3: A 28 HIS : no HE2:sc= -0.938 K(o=-7.2,f=-12) USER MOD Set 2.4: A 32 HIS : no HD1:sc= -2.71! C(o=-7.2!,f=-14!) USER MOD Single : A 10 TYR OH : rot -19:sc= -0.393 USER MOD Single : A 18 LYS NZ :NH3+ 162:sc= -0.0376 (180deg=-0.172) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.0441 X(o=-0.044,f=0) USER MOD ----------------------------------------------------------------- ATOM 85 N LEU A 9 -6.065 -8.525 -3.464 1.00 0.00 N ATOM 86 CA LEU A 9 -6.162 -7.952 -4.802 1.00 0.00 C ATOM 87 C LEU A 9 -5.004 -6.996 -5.070 1.00 0.00 C ATOM 88 O LEU A 9 -4.468 -6.949 -6.178 1.00 0.00 O ATOM 89 CB LEU A 9 -7.493 -7.218 -4.970 1.00 0.00 C ATOM 90 CG LEU A 9 -8.752 -8.082 -4.879 1.00 0.00 C ATOM 91 CD1 LEU A 9 -9.997 -7.210 -4.859 1.00 0.00 C ATOM 92 CD2 LEU A 9 -8.807 -9.067 -6.038 1.00 0.00 C ATOM 0 HA LEU A 9 -6.111 -8.767 -5.523 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.555 -6.440 -4.209 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.489 -6.717 -5.938 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.715 -8.648 -3.948 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -10.883 -7.842 -4.794 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.962 -6.545 -3.996 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.041 -6.617 -5.773 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -9.709 -9.674 -5.957 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.821 -8.520 -6.980 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.931 -9.714 -6.007 1.00 0.00 H new ATOM 104 N TYR A 10 -4.621 -6.238 -4.049 1.00 0.00 N ATOM 105 CA TYR A 10 -3.527 -5.283 -4.174 1.00 0.00 C ATOM 106 C TYR A 10 -2.214 -5.892 -3.692 1.00 0.00 C ATOM 107 O TYR A 10 -2.165 -6.545 -2.649 1.00 0.00 O ATOM 108 CB TYR A 10 -3.835 -4.014 -3.377 1.00 0.00 C ATOM 109 CG TYR A 10 -5.127 -3.342 -3.784 1.00 0.00 C ATOM 110 CD1 TYR A 10 -5.164 -2.450 -4.848 1.00 0.00 C ATOM 111 CD2 TYR A 10 -6.312 -3.601 -3.105 1.00 0.00 C ATOM 112 CE1 TYR A 10 -6.342 -1.834 -5.223 1.00 0.00 C ATOM 113 CE2 TYR A 10 -7.495 -2.990 -3.474 1.00 0.00 C ATOM 114 CZ TYR A 10 -7.505 -2.107 -4.533 1.00 0.00 C ATOM 115 OH TYR A 10 -8.680 -1.496 -4.904 1.00 0.00 O ATOM 0 H TYR A 10 -5.052 -6.266 -3.125 1.00 0.00 H new ATOM 0 HA TYR A 10 -3.423 -5.026 -5.228 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.883 -4.263 -2.317 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.013 -3.309 -3.501 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.256 -2.234 -5.392 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.308 -4.292 -2.275 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -6.353 -1.142 -6.052 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -8.407 -3.203 -2.936 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.480 -0.701 -5.442 1.00 0.00 H new ATOM 125 N ASP A 11 -1.152 -5.674 -4.459 1.00 0.00 N ATOM 126 CA ASP A 11 0.164 -6.200 -4.112 1.00 0.00 C ATOM 127 C ASP A 11 1.242 -5.138 -4.304 1.00 0.00 C ATOM 128 O ASP A 11 1.203 -4.365 -5.262 1.00 0.00 O ATOM 129 CB ASP A 11 0.486 -7.430 -4.962 1.00 0.00 C ATOM 130 CG ASP A 11 1.007 -7.063 -6.337 1.00 0.00 C ATOM 131 OD1 ASP A 11 0.236 -6.482 -7.128 1.00 0.00 O ATOM 132 OD2 ASP A 11 2.187 -7.358 -6.622 1.00 0.00 O ATOM 0 H ASP A 11 -1.176 -5.137 -5.326 1.00 0.00 H new ATOM 0 HA ASP A 11 0.146 -6.489 -3.061 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.228 -8.040 -4.447 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.411 -8.040 -5.067 1.00 0.00 H new ATOM 137 N CYS A 12 2.202 -5.104 -3.386 1.00 0.00 N ATOM 138 CA CYS A 12 3.290 -4.136 -3.452 1.00 0.00 C ATOM 139 C CYS A 12 4.372 -4.599 -4.424 1.00 0.00 C ATOM 140 O CYS A 12 4.631 -5.796 -4.557 1.00 0.00 O ATOM 141 CB CYS A 12 3.895 -3.922 -2.063 1.00 0.00 C ATOM 142 SG CYS A 12 5.374 -2.859 -2.052 1.00 0.00 S ATOM 0 H CYS A 12 2.248 -5.736 -2.587 1.00 0.00 H new ATOM 0 HA CYS A 12 2.882 -3.192 -3.813 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.139 -3.481 -1.413 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.154 -4.892 -1.638 1.00 0.00 H new ATOM 0 HG CYS A 12 5.154 -1.817 -1.307 1.00 0.00 H new ATOM 147 N HIS A 13 5.000 -3.643 -5.100 1.00 0.00 N ATOM 148 CA HIS A 13 6.054 -3.952 -6.060 1.00 0.00 C ATOM 149 C HIS A 13 7.417 -3.515 -5.529 1.00 0.00 C ATOM 150 O HIS A 13 8.271 -3.057 -6.288 1.00 0.00 O ATOM 151 CB HIS A 13 5.772 -3.269 -7.398 1.00 0.00 C ATOM 152 CG HIS A 13 5.649 -1.779 -7.295 1.00 0.00 C ATOM 153 ND1 HIS A 13 4.474 -1.103 -7.548 1.00 0.00 N ATOM 154 CD2 HIS A 13 6.561 -0.836 -6.963 1.00 0.00 C ATOM 155 CE1 HIS A 13 4.670 0.193 -7.378 1.00 0.00 C ATOM 156 NE2 HIS A 13 5.928 0.381 -7.022 1.00 0.00 N ATOM 0 H HIS A 13 4.798 -2.648 -5.001 1.00 0.00 H new ATOM 0 HA HIS A 13 6.070 -5.032 -6.209 1.00 0.00 H new ATOM 0 HB2 HIS A 13 6.573 -3.512 -8.097 1.00 0.00 H new ATOM 0 HB3 HIS A 13 4.850 -3.674 -7.816 1.00 0.00 H new ATOM 0 HD2 HIS A 13 7.594 -1.009 -6.701 1.00 0.00 H new ATOM 0 HE1 HIS A 13 3.928 0.967 -7.508 1.00 0.00 H new ATOM 0 HE2 HIS A 13 6.359 1.284 -6.823 1.00 0.00 H new ATOM 164 N ILE A 14 7.611 -3.659 -4.223 1.00 0.00 N ATOM 165 CA ILE A 14 8.869 -3.280 -3.592 1.00 0.00 C ATOM 166 C ILE A 14 9.344 -4.356 -2.621 1.00 0.00 C ATOM 167 O ILE A 14 10.493 -4.796 -2.678 1.00 0.00 O ATOM 168 CB ILE A 14 8.740 -1.944 -2.836 1.00 0.00 C ATOM 169 CG1 ILE A 14 8.366 -0.820 -3.805 1.00 0.00 C ATOM 170 CG2 ILE A 14 10.037 -1.618 -2.112 1.00 0.00 C ATOM 171 CD1 ILE A 14 6.875 -0.600 -3.929 1.00 0.00 C ATOM 0 H ILE A 14 6.913 -4.035 -3.581 1.00 0.00 H new ATOM 0 HA ILE A 14 9.601 -3.167 -4.392 1.00 0.00 H new ATOM 0 HB ILE A 14 7.947 -2.037 -2.094 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.835 0.106 -3.473 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.774 -1.049 -4.789 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.930 -0.671 -1.583 1.00 0.00 H new ATOM 0 HG22 ILE A 14 10.264 -2.410 -1.398 1.00 0.00 H new ATOM 0 HG23 ILE A 14 10.848 -1.539 -2.836 1.00 0.00 H new ATOM 0 HD11 ILE A 14 6.684 0.211 -4.632 1.00 0.00 H new ATOM 0 HD12 ILE A 14 6.401 -1.513 -4.291 1.00 0.00 H new ATOM 0 HD13 ILE A 14 6.463 -0.340 -2.954 1.00 0.00 H new ATOM 183 N CYS A 15 8.452 -4.778 -1.731 1.00 0.00 N ATOM 184 CA CYS A 15 8.778 -5.804 -0.748 1.00 0.00 C ATOM 185 C CYS A 15 7.966 -7.072 -0.996 1.00 0.00 C ATOM 186 O CYS A 15 8.010 -8.013 -0.204 1.00 0.00 O ATOM 187 CB CYS A 15 8.514 -5.285 0.667 1.00 0.00 C ATOM 188 SG CYS A 15 6.824 -4.657 0.927 1.00 0.00 S ATOM 0 H CYS A 15 7.497 -4.425 -1.670 1.00 0.00 H new ATOM 0 HA CYS A 15 9.836 -6.046 -0.848 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.705 -6.089 1.378 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.224 -4.488 0.888 1.00 0.00 H new ATOM 0 HG CYS A 15 6.438 -4.000 -0.126 1.00 0.00 H new ATOM 193 N GLU A 16 7.227 -7.088 -2.101 1.00 0.00 N ATOM 194 CA GLU A 16 6.406 -8.241 -2.453 1.00 0.00 C ATOM 195 C GLU A 16 5.284 -8.440 -1.437 1.00 0.00 C ATOM 196 O GLU A 16 4.910 -9.570 -1.123 1.00 0.00 O ATOM 197 CB GLU A 16 7.267 -9.503 -2.532 1.00 0.00 C ATOM 198 CG GLU A 16 7.811 -9.783 -3.923 1.00 0.00 C ATOM 199 CD GLU A 16 8.772 -10.955 -3.948 1.00 0.00 C ATOM 200 OE1 GLU A 16 9.909 -10.801 -3.456 1.00 0.00 O ATOM 201 OE2 GLU A 16 8.387 -12.027 -4.461 1.00 0.00 O ATOM 0 H GLU A 16 7.180 -6.317 -2.767 1.00 0.00 H new ATOM 0 HA GLU A 16 5.960 -8.053 -3.430 1.00 0.00 H new ATOM 0 HB2 GLU A 16 8.101 -9.407 -1.837 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.675 -10.357 -2.204 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.981 -9.984 -4.600 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.319 -8.894 -4.296 1.00 0.00 H new ATOM 208 N ARG A 17 4.752 -7.333 -0.928 1.00 0.00 N ATOM 209 CA ARG A 17 3.675 -7.385 0.053 1.00 0.00 C ATOM 210 C ARG A 17 2.317 -7.493 -0.636 1.00 0.00 C ATOM 211 O ARG A 17 2.213 -7.344 -1.853 1.00 0.00 O ATOM 212 CB ARG A 17 3.709 -6.143 0.946 1.00 0.00 C ATOM 213 CG ARG A 17 4.531 -6.325 2.211 1.00 0.00 C ATOM 214 CD ARG A 17 3.695 -6.909 3.339 1.00 0.00 C ATOM 215 NE ARG A 17 3.708 -8.370 3.330 1.00 0.00 N ATOM 216 CZ ARG A 17 3.478 -9.113 4.407 1.00 0.00 C ATOM 217 NH1 ARG A 17 3.217 -8.536 5.572 1.00 0.00 N ATOM 218 NH2 ARG A 17 3.507 -10.437 4.319 1.00 0.00 N ATOM 0 H ARG A 17 5.049 -6.390 -1.179 1.00 0.00 H new ATOM 0 HA ARG A 17 3.822 -8.271 0.670 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.115 -5.307 0.376 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.689 -5.876 1.221 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.376 -6.982 2.006 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.942 -5.364 2.521 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.074 -6.549 4.295 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.668 -6.555 3.250 1.00 0.00 H new ATOM 0 HE ARG A 17 3.904 -8.845 2.449 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.192 -7.519 5.643 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.041 -9.109 6.397 1.00 0.00 H new ATOM 0 HH21 ARG A 17 3.706 -10.884 3.424 1.00 0.00 H new ATOM 0 HH22 ARG A 17 3.330 -11.007 5.146 1.00 0.00 H new ATOM 232 N LYS A 18 1.279 -7.752 0.152 1.00 0.00 N ATOM 233 CA LYS A 18 -0.072 -7.879 -0.380 1.00 0.00 C ATOM 234 C LYS A 18 -1.104 -7.391 0.633 1.00 0.00 C ATOM 235 O LYS A 18 -0.940 -7.577 1.839 1.00 0.00 O ATOM 236 CB LYS A 18 -0.360 -9.334 -0.756 1.00 0.00 C ATOM 237 CG LYS A 18 -0.003 -9.674 -2.192 1.00 0.00 C ATOM 238 CD LYS A 18 -1.191 -9.488 -3.121 1.00 0.00 C ATOM 239 CE LYS A 18 -1.017 -10.273 -4.412 1.00 0.00 C ATOM 240 NZ LYS A 18 -2.113 -9.996 -5.382 1.00 0.00 N ATOM 0 H LYS A 18 1.348 -7.878 1.162 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.143 -7.258 -1.273 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.197 -9.990 -0.087 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.418 -9.539 -0.595 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.821 -9.042 -2.523 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.345 -10.706 -2.247 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.102 -9.811 -2.617 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.312 -8.429 -3.351 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.059 -10.019 -4.865 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.991 -11.339 -4.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.817 -10.291 -6.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.964 -10.525 -5.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.324 -8.978 -5.386 1.00 0.00 H new ATOM 254 N PHE A 19 -2.166 -6.767 0.134 1.00 0.00 N ATOM 255 CA PHE A 19 -3.224 -6.253 0.996 1.00 0.00 C ATOM 256 C PHE A 19 -4.599 -6.627 0.450 1.00 0.00 C ATOM 257 O PHE A 19 -4.712 -7.325 -0.558 1.00 0.00 O ATOM 258 CB PHE A 19 -3.111 -4.732 1.126 1.00 0.00 C ATOM 259 CG PHE A 19 -1.774 -4.272 1.631 1.00 0.00 C ATOM 260 CD1 PHE A 19 -0.672 -4.250 0.791 1.00 0.00 C ATOM 261 CD2 PHE A 19 -1.618 -3.861 2.945 1.00 0.00 C ATOM 262 CE1 PHE A 19 0.560 -3.827 1.254 1.00 0.00 C ATOM 263 CE2 PHE A 19 -0.389 -3.437 3.413 1.00 0.00 C ATOM 264 CZ PHE A 19 0.702 -3.419 2.566 1.00 0.00 C ATOM 0 H PHE A 19 -2.317 -6.605 -0.862 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.108 -6.705 1.981 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.299 -4.277 0.154 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.888 -4.374 1.801 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.777 -4.567 -0.236 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.468 -3.872 3.612 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.412 -3.816 0.590 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.282 -3.120 4.440 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.664 -3.087 2.929 1.00 0.00 H new ATOM 274 N LYS A 20 -5.644 -6.158 1.124 1.00 0.00 N ATOM 275 CA LYS A 20 -7.013 -6.441 0.709 1.00 0.00 C ATOM 276 C LYS A 20 -7.627 -5.237 0.001 1.00 0.00 C ATOM 277 O LYS A 20 -8.269 -5.378 -1.038 1.00 0.00 O ATOM 278 CB LYS A 20 -7.866 -6.824 1.920 1.00 0.00 C ATOM 279 CG LYS A 20 -7.588 -8.223 2.442 1.00 0.00 C ATOM 280 CD LYS A 20 -8.184 -9.285 1.534 1.00 0.00 C ATOM 281 CE LYS A 20 -9.697 -9.355 1.675 1.00 0.00 C ATOM 282 NZ LYS A 20 -10.353 -9.788 0.410 1.00 0.00 N ATOM 0 H LYS A 20 -5.569 -5.580 1.961 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.989 -7.277 0.010 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.690 -6.105 2.720 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.919 -6.749 1.650 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.512 -8.375 2.523 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.001 -8.327 3.445 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.924 -9.067 0.498 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.750 -10.256 1.774 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -9.955 -10.050 2.474 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -10.080 -8.377 1.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -11.383 -9.823 0.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -10.128 -9.112 -0.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.007 -10.732 0.145 1.00 0.00 H new ATOM 296 N ASN A 21 -7.423 -4.054 0.571 1.00 0.00 N ATOM 297 CA ASN A 21 -7.956 -2.825 -0.006 1.00 0.00 C ATOM 298 C ASN A 21 -6.841 -1.984 -0.620 1.00 0.00 C ATOM 299 O ASN A 21 -5.663 -2.192 -0.331 1.00 0.00 O ATOM 300 CB ASN A 21 -8.693 -2.014 1.061 1.00 0.00 C ATOM 301 CG ASN A 21 -9.423 -2.895 2.056 1.00 0.00 C ATOM 302 OD1 ASN A 21 -10.587 -3.241 1.859 1.00 0.00 O ATOM 303 ND2 ASN A 21 -8.738 -3.262 3.133 1.00 0.00 N ATOM 0 H ASN A 21 -6.893 -3.920 1.432 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.657 -3.098 -0.795 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.979 -1.385 1.593 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.407 -1.347 0.578 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -9.176 -3.855 3.838 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -7.774 -2.951 3.255 1.00 0.00 H new ATOM 310 N GLU A 22 -7.222 -1.035 -1.469 1.00 0.00 N ATOM 311 CA GLU A 22 -6.253 -0.163 -2.124 1.00 0.00 C ATOM 312 C GLU A 22 -5.561 0.741 -1.108 1.00 0.00 C ATOM 313 O GLU A 22 -4.374 1.044 -1.237 1.00 0.00 O ATOM 314 CB GLU A 22 -6.941 0.688 -3.193 1.00 0.00 C ATOM 315 CG GLU A 22 -6.008 1.142 -4.303 1.00 0.00 C ATOM 316 CD GLU A 22 -6.749 1.773 -5.466 1.00 0.00 C ATOM 317 OE1 GLU A 22 -7.942 1.456 -5.653 1.00 0.00 O ATOM 318 OE2 GLU A 22 -6.134 2.584 -6.190 1.00 0.00 O ATOM 0 H GLU A 22 -8.193 -0.850 -1.719 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.500 -0.792 -2.599 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.760 0.116 -3.629 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.382 1.565 -2.719 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -5.293 1.859 -3.901 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.435 0.288 -4.663 1.00 0.00 H new ATOM 325 N LEU A 23 -6.310 1.168 -0.098 1.00 0.00 N ATOM 326 CA LEU A 23 -5.769 2.038 0.942 1.00 0.00 C ATOM 327 C LEU A 23 -4.713 1.309 1.766 1.00 0.00 C ATOM 328 O LEU A 23 -3.588 1.787 1.913 1.00 0.00 O ATOM 329 CB LEU A 23 -6.892 2.534 1.854 1.00 0.00 C ATOM 330 CG LEU A 23 -6.458 3.090 3.211 1.00 0.00 C ATOM 331 CD1 LEU A 23 -6.094 4.561 3.093 1.00 0.00 C ATOM 332 CD2 LEU A 23 -7.557 2.891 4.245 1.00 0.00 C ATOM 0 H LEU A 23 -7.294 0.927 0.024 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.298 2.894 0.458 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.446 3.310 1.326 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.584 1.710 2.026 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.574 2.544 3.540 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.788 4.939 4.068 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.274 4.677 2.385 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -6.959 5.123 2.741 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.231 3.292 5.204 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.459 3.411 3.922 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -7.769 1.827 4.350 1.00 0.00 H new ATOM 344 N ASP A 24 -5.082 0.150 2.299 1.00 0.00 N ATOM 345 CA ASP A 24 -4.165 -0.647 3.106 1.00 0.00 C ATOM 346 C ASP A 24 -2.822 -0.811 2.401 1.00 0.00 C ATOM 347 O ASP A 24 -1.774 -0.862 3.044 1.00 0.00 O ATOM 348 CB ASP A 24 -4.772 -2.020 3.400 1.00 0.00 C ATOM 349 CG ASP A 24 -4.194 -2.652 4.652 1.00 0.00 C ATOM 350 OD1 ASP A 24 -3.599 -1.917 5.466 1.00 0.00 O ATOM 351 OD2 ASP A 24 -4.338 -3.882 4.816 1.00 0.00 O ATOM 0 H ASP A 24 -6.010 -0.259 2.187 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.999 -0.123 4.047 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.852 -1.920 3.512 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.599 -2.680 2.550 1.00 0.00 H new ATOM 356 N ARG A 25 -2.862 -0.894 1.075 1.00 0.00 N ATOM 357 CA ARG A 25 -1.649 -1.055 0.282 1.00 0.00 C ATOM 358 C ARG A 25 -1.026 0.300 -0.039 1.00 0.00 C ATOM 359 O ARG A 25 0.195 0.452 -0.026 1.00 0.00 O ATOM 360 CB ARG A 25 -1.957 -1.807 -1.013 1.00 0.00 C ATOM 361 CG ARG A 25 -0.718 -2.186 -1.807 1.00 0.00 C ATOM 362 CD ARG A 25 -0.271 -1.052 -2.717 1.00 0.00 C ATOM 363 NE ARG A 25 -1.317 -0.662 -3.659 1.00 0.00 N ATOM 364 CZ ARG A 25 -1.133 0.216 -4.640 1.00 0.00 C ATOM 365 NH1 ARG A 25 0.050 0.791 -4.805 1.00 0.00 N ATOM 366 NH2 ARG A 25 -2.134 0.519 -5.456 1.00 0.00 N ATOM 0 H ARG A 25 -3.721 -0.852 0.527 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.935 -1.634 0.868 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.516 -2.712 -0.774 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.603 -1.189 -1.637 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.090 -2.444 -1.122 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.925 -3.074 -2.405 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.011 -0.191 -2.111 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.618 -1.359 -3.269 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.239 -1.087 -3.559 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.821 0.560 -4.179 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.189 1.464 -5.558 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.045 0.078 -5.331 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.992 1.193 -6.209 1.00 0.00 H new ATOM 380 N ASP A 26 -1.874 1.281 -0.329 1.00 0.00 N ATOM 381 CA ASP A 26 -1.408 2.624 -0.654 1.00 0.00 C ATOM 382 C ASP A 26 -0.570 3.198 0.484 1.00 0.00 C ATOM 383 O ASP A 26 0.622 3.459 0.320 1.00 0.00 O ATOM 384 CB ASP A 26 -2.595 3.544 -0.944 1.00 0.00 C ATOM 385 CG ASP A 26 -3.182 3.314 -2.323 1.00 0.00 C ATOM 386 OD1 ASP A 26 -2.435 2.869 -3.219 1.00 0.00 O ATOM 387 OD2 ASP A 26 -4.388 3.580 -2.505 1.00 0.00 O ATOM 0 H ASP A 26 -2.888 1.171 -0.346 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.783 2.559 -1.545 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.368 3.384 -0.192 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.276 4.583 -0.857 1.00 0.00 H new ATOM 392 N ARG A 27 -1.201 3.394 1.637 1.00 0.00 N ATOM 393 CA ARG A 27 -0.515 3.940 2.802 1.00 0.00 C ATOM 394 C ARG A 27 0.805 3.213 3.044 1.00 0.00 C ATOM 395 O ARG A 27 1.774 3.806 3.521 1.00 0.00 O ATOM 396 CB ARG A 27 -1.404 3.831 4.042 1.00 0.00 C ATOM 397 CG ARG A 27 -1.784 2.403 4.396 1.00 0.00 C ATOM 398 CD ARG A 27 -1.993 2.237 5.893 1.00 0.00 C ATOM 399 NE ARG A 27 -1.773 0.860 6.328 1.00 0.00 N ATOM 400 CZ ARG A 27 -1.434 0.526 7.568 1.00 0.00 C ATOM 401 NH1 ARG A 27 -1.276 1.464 8.491 1.00 0.00 N ATOM 402 NH2 ARG A 27 -1.252 -0.749 7.886 1.00 0.00 N ATOM 0 H ARG A 27 -2.187 3.183 1.789 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.302 4.991 2.608 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.887 4.281 4.890 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.313 4.410 3.879 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.696 2.126 3.867 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.002 1.723 4.059 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.313 2.899 6.429 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.007 2.542 6.153 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.886 0.114 5.642 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -1.415 2.445 8.250 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.016 1.205 9.442 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -1.372 -1.473 7.178 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -0.992 -1.005 8.838 1.00 0.00 H new ATOM 416 N HIS A 28 0.836 1.926 2.713 1.00 0.00 N ATOM 417 CA HIS A 28 2.037 1.119 2.895 1.00 0.00 C ATOM 418 C HIS A 28 3.153 1.588 1.966 1.00 0.00 C ATOM 419 O HIS A 28 4.280 1.818 2.402 1.00 0.00 O ATOM 420 CB HIS A 28 1.729 -0.356 2.637 1.00 0.00 C ATOM 421 CG HIS A 28 2.937 -1.167 2.281 1.00 0.00 C ATOM 422 ND1 HIS A 28 3.781 -1.715 3.224 1.00 0.00 N ATOM 423 CD2 HIS A 28 3.441 -1.522 1.076 1.00 0.00 C ATOM 424 CE1 HIS A 28 4.752 -2.372 2.614 1.00 0.00 C ATOM 425 NE2 HIS A 28 4.568 -2.270 1.310 1.00 0.00 N ATOM 0 H HIS A 28 0.044 1.420 2.318 1.00 0.00 H new ATOM 0 HA HIS A 28 2.372 1.238 3.925 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.264 -0.782 3.526 1.00 0.00 H new ATOM 0 HB3 HIS A 28 1.001 -0.431 1.830 1.00 0.00 H new ATOM 0 HD1 HIS A 28 3.673 -1.627 4.234 1.00 0.00 H new ATOM 0 HD2 HIS A 28 3.032 -1.265 0.110 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.558 -2.902 3.099 1.00 0.00 H new ATOM 433 N MET A 29 2.830 1.726 0.684 1.00 0.00 N ATOM 434 CA MET A 29 3.806 2.168 -0.306 1.00 0.00 C ATOM 435 C MET A 29 4.644 3.322 0.235 1.00 0.00 C ATOM 436 O MET A 29 5.817 3.467 -0.112 1.00 0.00 O ATOM 437 CB MET A 29 3.099 2.595 -1.594 1.00 0.00 C ATOM 438 CG MET A 29 2.310 1.475 -2.253 1.00 0.00 C ATOM 439 SD MET A 29 3.369 0.268 -3.073 1.00 0.00 S ATOM 440 CE MET A 29 4.133 1.287 -4.332 1.00 0.00 C ATOM 0 H MET A 29 1.901 1.538 0.307 1.00 0.00 H new ATOM 0 HA MET A 29 4.470 1.332 -0.525 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.424 3.422 -1.372 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.841 2.970 -2.299 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.706 0.970 -1.500 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.620 1.902 -2.981 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.818 0.681 -4.924 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.362 1.702 -4.981 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.684 2.099 -3.858 1.00 0.00 H new ATOM 450 N LEU A 30 4.035 4.142 1.085 1.00 0.00 N ATOM 451 CA LEU A 30 4.726 5.285 1.673 1.00 0.00 C ATOM 452 C LEU A 30 6.047 4.857 2.303 1.00 0.00 C ATOM 453 O LEU A 30 7.078 5.501 2.107 1.00 0.00 O ATOM 454 CB LEU A 30 3.840 5.955 2.724 1.00 0.00 C ATOM 455 CG LEU A 30 2.403 6.257 2.297 1.00 0.00 C ATOM 456 CD1 LEU A 30 1.593 6.774 3.477 1.00 0.00 C ATOM 457 CD2 LEU A 30 2.386 7.263 1.155 1.00 0.00 C ATOM 0 H LEU A 30 3.065 4.037 1.382 1.00 0.00 H new ATOM 0 HA LEU A 30 4.939 5.999 0.877 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.809 5.315 3.606 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.312 6.890 3.026 1.00 0.00 H new ATOM 0 HG LEU A 30 1.946 5.331 1.946 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.573 6.984 3.154 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.577 6.021 4.265 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.048 7.688 3.858 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.355 7.466 0.864 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.861 8.189 1.479 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.930 6.855 0.303 1.00 0.00 H new ATOM 469 N VAL A 31 6.010 3.764 3.059 1.00 0.00 N ATOM 470 CA VAL A 31 7.206 3.247 3.715 1.00 0.00 C ATOM 471 C VAL A 31 8.385 3.201 2.751 1.00 0.00 C ATOM 472 O VAL A 31 9.538 3.362 3.154 1.00 0.00 O ATOM 473 CB VAL A 31 6.967 1.837 4.285 1.00 0.00 C ATOM 474 CG1 VAL A 31 5.640 1.777 5.026 1.00 0.00 C ATOM 475 CG2 VAL A 31 7.015 0.798 3.175 1.00 0.00 C ATOM 0 H VAL A 31 5.165 3.219 3.232 1.00 0.00 H new ATOM 0 HA VAL A 31 7.438 3.928 4.534 1.00 0.00 H new ATOM 0 HB VAL A 31 7.762 1.613 4.996 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.489 0.773 5.421 1.00 0.00 H new ATOM 0 HG12 VAL A 31 5.650 2.493 5.848 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.829 2.023 4.340 1.00 0.00 H new ATOM 0 HG21 VAL A 31 6.844 -0.193 3.596 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.242 1.017 2.438 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.993 0.824 2.694 1.00 0.00 H new ATOM 485 N HIS A 32 8.090 2.981 1.473 1.00 0.00 N ATOM 486 CA HIS A 32 9.127 2.915 0.450 1.00 0.00 C ATOM 487 C HIS A 32 9.447 4.305 -0.091 1.00 0.00 C ATOM 488 O HIS A 32 10.611 4.686 -0.203 1.00 0.00 O ATOM 489 CB HIS A 32 8.688 1.999 -0.693 1.00 0.00 C ATOM 490 CG HIS A 32 8.243 0.643 -0.237 1.00 0.00 C ATOM 491 ND1 HIS A 32 9.045 -0.204 0.499 1.00 0.00 N ATOM 492 CD2 HIS A 32 7.071 -0.010 -0.415 1.00 0.00 C ATOM 493 CE1 HIS A 32 8.386 -1.320 0.752 1.00 0.00 C ATOM 494 NE2 HIS A 32 7.185 -1.228 0.209 1.00 0.00 N ATOM 0 H HIS A 32 7.142 2.846 1.122 1.00 0.00 H new ATOM 0 HA HIS A 32 10.028 2.507 0.908 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.873 2.476 -1.237 1.00 0.00 H new ATOM 0 HB3 HIS A 32 9.515 1.884 -1.394 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.207 0.358 -0.948 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.765 -2.165 1.308 1.00 0.00 H new ATOM 0 HE2 HIS A 32 6.460 -1.945 0.247 1.00 0.00 H new