USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=6 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= -3.52! K(o=-6.2!,f=-5.5) USER MOD Set 1.2: A 29 MET CE :methyl -141:sc= -2.66! (180deg=-1.26) USER MOD Set 2.1: A 12 CYS SG : rot 120:sc= -1.79! USER MOD Set 2.2: A 15 CYS SG : rot -15:sc= -3.73! USER MOD Set 2.3: A 28 HIS : no HE2:sc= -3.04 K(o=-22,f=-24) USER MOD Set 2.4: A 32 HIS : no HD1:sc= -13.2! C(o=-22!,f=-25!) USER MOD Single : A 10 TYR OH : rot 180:sc= -0.565 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00112) USER MOD Single : A 21 ASN : amide:sc= -4.18! C(o=-4.2!,f=-16!) USER MOD ----------------------------------------------------------------- ATOM 85 N LEU A 9 -6.387 -8.275 -3.412 1.00 0.00 N ATOM 86 CA LEU A 9 -6.467 -7.759 -4.774 1.00 0.00 C ATOM 87 C LEU A 9 -5.284 -6.847 -5.081 1.00 0.00 C ATOM 88 O LEU A 9 -4.870 -6.717 -6.234 1.00 0.00 O ATOM 89 CB LEU A 9 -7.778 -6.999 -4.977 1.00 0.00 C ATOM 90 CG LEU A 9 -9.043 -7.854 -5.067 1.00 0.00 C ATOM 91 CD1 LEU A 9 -10.255 -7.066 -4.593 1.00 0.00 C ATOM 92 CD2 LEU A 9 -9.251 -8.350 -6.490 1.00 0.00 C ATOM 0 HA LEU A 9 -6.436 -8.606 -5.459 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.898 -6.295 -4.154 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.696 -6.410 -5.891 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.920 -8.719 -4.416 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -11.146 -7.690 -4.664 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.108 -6.760 -3.557 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.381 -6.182 -5.218 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -10.155 -8.957 -6.535 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -9.352 -7.497 -7.161 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.395 -8.952 -6.794 1.00 0.00 H new ATOM 104 N TYR A 10 -4.743 -6.219 -4.043 1.00 0.00 N ATOM 105 CA TYR A 10 -3.607 -5.318 -4.202 1.00 0.00 C ATOM 106 C TYR A 10 -2.316 -5.982 -3.732 1.00 0.00 C ATOM 107 O TYR A 10 -2.305 -6.710 -2.740 1.00 0.00 O ATOM 108 CB TYR A 10 -3.842 -4.024 -3.421 1.00 0.00 C ATOM 109 CG TYR A 10 -5.102 -3.293 -3.826 1.00 0.00 C ATOM 110 CD1 TYR A 10 -5.101 -2.408 -4.898 1.00 0.00 C ATOM 111 CD2 TYR A 10 -6.293 -3.487 -3.138 1.00 0.00 C ATOM 112 CE1 TYR A 10 -6.249 -1.737 -5.271 1.00 0.00 C ATOM 113 CE2 TYR A 10 -7.447 -2.821 -3.505 1.00 0.00 C ATOM 114 CZ TYR A 10 -7.419 -1.947 -4.572 1.00 0.00 C ATOM 115 OH TYR A 10 -8.566 -1.281 -4.942 1.00 0.00 O ATOM 0 H TYR A 10 -5.072 -6.317 -3.083 1.00 0.00 H new ATOM 0 HA TYR A 10 -3.508 -5.082 -5.261 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.892 -4.256 -2.357 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.987 -3.363 -3.563 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.187 -2.242 -5.449 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.318 -4.170 -2.302 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -6.231 -1.052 -6.105 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -8.365 -2.984 -2.960 1.00 0.00 H new ATOM 0 HH TYR A 10 -9.301 -1.542 -4.349 1.00 0.00 H new ATOM 125 N ASP A 11 -1.230 -5.724 -4.453 1.00 0.00 N ATOM 126 CA ASP A 11 0.068 -6.293 -4.110 1.00 0.00 C ATOM 127 C ASP A 11 1.186 -5.287 -4.363 1.00 0.00 C ATOM 128 O ASP A 11 1.204 -4.606 -5.389 1.00 0.00 O ATOM 129 CB ASP A 11 0.319 -7.567 -4.918 1.00 0.00 C ATOM 130 CG ASP A 11 0.187 -7.341 -6.412 1.00 0.00 C ATOM 131 OD1 ASP A 11 1.153 -6.838 -7.023 1.00 0.00 O ATOM 132 OD2 ASP A 11 -0.882 -7.667 -6.969 1.00 0.00 O ATOM 0 H ASP A 11 -1.223 -5.125 -5.278 1.00 0.00 H new ATOM 0 HA ASP A 11 0.060 -6.541 -3.049 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.318 -7.943 -4.697 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.387 -8.337 -4.606 1.00 0.00 H new ATOM 137 N CYS A 12 2.119 -5.198 -3.420 1.00 0.00 N ATOM 138 CA CYS A 12 3.240 -4.274 -3.538 1.00 0.00 C ATOM 139 C CYS A 12 4.371 -4.894 -4.354 1.00 0.00 C ATOM 140 O CYS A 12 4.433 -6.112 -4.525 1.00 0.00 O ATOM 141 CB CYS A 12 3.753 -3.881 -2.151 1.00 0.00 C ATOM 142 SG CYS A 12 5.431 -3.173 -2.152 1.00 0.00 S ATOM 0 H CYS A 12 2.120 -5.755 -2.566 1.00 0.00 H new ATOM 0 HA CYS A 12 2.890 -3.380 -4.054 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.065 -3.158 -1.713 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.742 -4.761 -1.508 1.00 0.00 H new ATOM 0 HG CYS A 12 5.393 -1.967 -1.669 1.00 0.00 H new ATOM 147 N HIS A 13 5.266 -4.047 -4.854 1.00 0.00 N ATOM 148 CA HIS A 13 6.396 -4.511 -5.651 1.00 0.00 C ATOM 149 C HIS A 13 7.706 -4.339 -4.888 1.00 0.00 C ATOM 150 O HIS A 13 8.625 -5.147 -5.025 1.00 0.00 O ATOM 151 CB HIS A 13 6.460 -3.750 -6.976 1.00 0.00 C ATOM 152 CG HIS A 13 6.816 -2.303 -6.818 1.00 0.00 C ATOM 153 ND1 HIS A 13 8.108 -1.864 -6.618 1.00 0.00 N ATOM 154 CD2 HIS A 13 6.041 -1.194 -6.835 1.00 0.00 C ATOM 155 CE1 HIS A 13 8.112 -0.547 -6.516 1.00 0.00 C ATOM 156 NE2 HIS A 13 6.870 -0.115 -6.645 1.00 0.00 N ATOM 0 H HIS A 13 5.230 -3.036 -4.721 1.00 0.00 H new ATOM 0 HA HIS A 13 6.252 -5.572 -5.857 1.00 0.00 H new ATOM 0 HB2 HIS A 13 7.194 -4.228 -7.625 1.00 0.00 H new ATOM 0 HB3 HIS A 13 5.495 -3.826 -7.476 1.00 0.00 H new ATOM 0 HD2 HIS A 13 4.970 -1.163 -6.972 1.00 0.00 H new ATOM 0 HE1 HIS A 13 8.982 0.072 -6.355 1.00 0.00 H new ATOM 0 HE2 HIS A 13 6.575 0.861 -6.609 1.00 0.00 H new ATOM 164 N ILE A 14 7.783 -3.283 -4.086 1.00 0.00 N ATOM 165 CA ILE A 14 8.980 -3.006 -3.302 1.00 0.00 C ATOM 166 C ILE A 14 9.349 -4.196 -2.423 1.00 0.00 C ATOM 167 O ILE A 14 10.386 -4.830 -2.619 1.00 0.00 O ATOM 168 CB ILE A 14 8.796 -1.763 -2.412 1.00 0.00 C ATOM 169 CG1 ILE A 14 8.392 -0.556 -3.262 1.00 0.00 C ATOM 170 CG2 ILE A 14 10.073 -1.470 -1.639 1.00 0.00 C ATOM 171 CD1 ILE A 14 6.896 -0.364 -3.369 1.00 0.00 C ATOM 0 H ILE A 14 7.031 -2.605 -3.962 1.00 0.00 H new ATOM 0 HA ILE A 14 9.785 -2.818 -4.012 1.00 0.00 H new ATOM 0 HB ILE A 14 7.999 -1.962 -1.695 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.836 0.343 -2.835 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.807 -0.672 -4.263 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.926 -0.589 -1.015 1.00 0.00 H new ATOM 0 HG22 ILE A 14 10.321 -2.324 -1.009 1.00 0.00 H new ATOM 0 HG23 ILE A 14 10.888 -1.287 -2.339 1.00 0.00 H new ATOM 0 HD11 ILE A 14 6.684 0.510 -3.986 1.00 0.00 H new ATOM 0 HD12 ILE A 14 6.448 -1.247 -3.824 1.00 0.00 H new ATOM 0 HD13 ILE A 14 6.476 -0.216 -2.374 1.00 0.00 H new ATOM 183 N CYS A 15 8.491 -4.496 -1.453 1.00 0.00 N ATOM 184 CA CYS A 15 8.724 -5.611 -0.543 1.00 0.00 C ATOM 185 C CYS A 15 7.897 -6.827 -0.950 1.00 0.00 C ATOM 186 O CYS A 15 7.914 -7.856 -0.275 1.00 0.00 O ATOM 187 CB CYS A 15 8.383 -5.205 0.892 1.00 0.00 C ATOM 188 SG CYS A 15 6.714 -4.503 1.089 1.00 0.00 S ATOM 0 H CYS A 15 7.628 -3.982 -1.277 1.00 0.00 H new ATOM 0 HA CYS A 15 9.780 -5.877 -0.597 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.477 -6.078 1.537 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.116 -4.475 1.236 1.00 0.00 H new ATOM 0 HG CYS A 15 6.237 -4.184 -0.077 1.00 0.00 H new ATOM 193 N GLU A 16 7.174 -6.700 -2.058 1.00 0.00 N ATOM 194 CA GLU A 16 6.340 -7.789 -2.555 1.00 0.00 C ATOM 195 C GLU A 16 5.224 -8.113 -1.566 1.00 0.00 C ATOM 196 O GLU A 16 4.802 -9.264 -1.446 1.00 0.00 O ATOM 197 CB GLU A 16 7.189 -9.036 -2.810 1.00 0.00 C ATOM 198 CG GLU A 16 7.742 -9.117 -4.223 1.00 0.00 C ATOM 199 CD GLU A 16 6.657 -9.040 -5.279 1.00 0.00 C ATOM 200 OE1 GLU A 16 5.530 -9.506 -5.006 1.00 0.00 O ATOM 201 OE2 GLU A 16 6.933 -8.515 -6.378 1.00 0.00 O ATOM 0 H GLU A 16 7.149 -5.855 -2.628 1.00 0.00 H new ATOM 0 HA GLU A 16 5.889 -7.468 -3.494 1.00 0.00 H new ATOM 0 HB2 GLU A 16 8.018 -9.052 -2.103 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.586 -9.922 -2.613 1.00 0.00 H new ATOM 0 HG2 GLU A 16 8.453 -8.305 -4.378 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.293 -10.050 -4.341 1.00 0.00 H new ATOM 208 N ARG A 17 4.753 -7.092 -0.859 1.00 0.00 N ATOM 209 CA ARG A 17 3.687 -7.268 0.121 1.00 0.00 C ATOM 210 C ARG A 17 2.336 -7.431 -0.568 1.00 0.00 C ATOM 211 O ARG A 17 2.235 -7.334 -1.791 1.00 0.00 O ATOM 212 CB ARG A 17 3.643 -6.075 1.078 1.00 0.00 C ATOM 213 CG ARG A 17 4.510 -6.253 2.314 1.00 0.00 C ATOM 214 CD ARG A 17 3.760 -6.979 3.420 1.00 0.00 C ATOM 215 NE ARG A 17 3.908 -8.429 3.321 1.00 0.00 N ATOM 216 CZ ARG A 17 3.546 -9.272 4.281 1.00 0.00 C ATOM 217 NH1 ARG A 17 3.016 -8.812 5.406 1.00 0.00 N ATOM 218 NH2 ARG A 17 3.713 -10.578 4.117 1.00 0.00 N ATOM 0 H ARG A 17 5.092 -6.134 -0.946 1.00 0.00 H new ATOM 0 HA ARG A 17 3.897 -8.174 0.690 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.965 -5.180 0.545 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.612 -5.907 1.389 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.408 -6.814 2.053 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.837 -5.278 2.674 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.128 -6.642 4.389 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.703 -6.718 3.373 1.00 0.00 H new ATOM 0 HE ARG A 17 4.312 -8.815 2.468 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.886 -7.809 5.535 1.00 0.00 H new ATOM 0 HH12 ARG A 17 2.739 -9.461 6.142 1.00 0.00 H new ATOM 0 HH21 ARG A 17 4.120 -10.936 3.253 1.00 0.00 H new ATOM 0 HH22 ARG A 17 3.435 -11.224 4.855 1.00 0.00 H new ATOM 232 N LYS A 18 1.299 -7.681 0.225 1.00 0.00 N ATOM 233 CA LYS A 18 -0.047 -7.857 -0.307 1.00 0.00 C ATOM 234 C LYS A 18 -1.093 -7.350 0.680 1.00 0.00 C ATOM 235 O LYS A 18 -0.955 -7.526 1.891 1.00 0.00 O ATOM 236 CB LYS A 18 -0.302 -9.332 -0.625 1.00 0.00 C ATOM 237 CG LYS A 18 0.259 -9.772 -1.966 1.00 0.00 C ATOM 238 CD LYS A 18 -0.585 -10.871 -2.590 1.00 0.00 C ATOM 239 CE LYS A 18 0.018 -11.362 -3.897 1.00 0.00 C ATOM 240 NZ LYS A 18 -0.349 -12.777 -4.181 1.00 0.00 N ATOM 0 H LYS A 18 1.365 -7.766 1.239 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.128 -7.274 -1.225 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.137 -9.946 0.162 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.376 -9.517 -0.612 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.302 -8.918 -2.641 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.281 -10.127 -1.835 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.673 -11.704 -1.893 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.593 -10.499 -2.770 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.323 -10.727 -4.715 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.103 -11.270 -3.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.081 -13.074 -5.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.002 -13.387 -3.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.383 -12.861 -4.248 1.00 0.00 H new ATOM 254 N PHE A 19 -2.139 -6.720 0.156 1.00 0.00 N ATOM 255 CA PHE A 19 -3.209 -6.188 0.991 1.00 0.00 C ATOM 256 C PHE A 19 -4.577 -6.551 0.420 1.00 0.00 C ATOM 257 O PHE A 19 -4.676 -7.259 -0.582 1.00 0.00 O ATOM 258 CB PHE A 19 -3.082 -4.668 1.113 1.00 0.00 C ATOM 259 CG PHE A 19 -1.752 -4.218 1.646 1.00 0.00 C ATOM 260 CD1 PHE A 19 -1.543 -4.097 3.011 1.00 0.00 C ATOM 261 CD2 PHE A 19 -0.711 -3.917 0.783 1.00 0.00 C ATOM 262 CE1 PHE A 19 -0.320 -3.684 3.505 1.00 0.00 C ATOM 263 CE2 PHE A 19 0.515 -3.503 1.272 1.00 0.00 C ATOM 264 CZ PHE A 19 0.710 -3.386 2.634 1.00 0.00 C ATOM 0 H PHE A 19 -2.268 -6.565 -0.844 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.118 -6.634 1.981 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.243 -4.218 0.133 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.871 -4.297 1.767 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.345 -4.328 3.696 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.858 -4.007 -0.283 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.170 -3.594 4.571 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.319 -3.271 0.589 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.666 -3.062 3.018 1.00 0.00 H new ATOM 274 N LYS A 20 -5.630 -6.063 1.067 1.00 0.00 N ATOM 275 CA LYS A 20 -6.992 -6.334 0.625 1.00 0.00 C ATOM 276 C LYS A 20 -7.579 -5.128 -0.103 1.00 0.00 C ATOM 277 O LYS A 20 -8.166 -5.264 -1.175 1.00 0.00 O ATOM 278 CB LYS A 20 -7.875 -6.699 1.821 1.00 0.00 C ATOM 279 CG LYS A 20 -9.261 -7.179 1.430 1.00 0.00 C ATOM 280 CD LYS A 20 -9.886 -8.030 2.523 1.00 0.00 C ATOM 281 CE LYS A 20 -9.482 -9.491 2.391 1.00 0.00 C ATOM 282 NZ LYS A 20 -10.255 -10.186 1.325 1.00 0.00 N ATOM 0 H LYS A 20 -5.566 -5.477 1.900 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.961 -7.175 -0.068 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.381 -7.477 2.402 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.971 -5.829 2.470 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.900 -6.320 1.226 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.200 -7.757 0.508 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.580 -7.653 3.499 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -10.972 -7.946 2.475 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.417 -9.555 2.167 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -9.639 -9.999 3.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.975 -11.187 1.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.272 -10.118 1.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.059 -9.739 0.407 1.00 0.00 H new ATOM 296 N ASN A 21 -7.414 -3.949 0.487 1.00 0.00 N ATOM 297 CA ASN A 21 -7.926 -2.719 -0.106 1.00 0.00 C ATOM 298 C ASN A 21 -6.788 -1.865 -0.656 1.00 0.00 C ATOM 299 O ASN A 21 -5.622 -2.079 -0.324 1.00 0.00 O ATOM 300 CB ASN A 21 -8.722 -1.922 0.929 1.00 0.00 C ATOM 301 CG ASN A 21 -8.149 -2.054 2.326 1.00 0.00 C ATOM 302 OD1 ASN A 21 -7.060 -1.555 2.612 1.00 0.00 O ATOM 303 ND2 ASN A 21 -8.881 -2.728 3.205 1.00 0.00 N ATOM 0 H ASN A 21 -6.930 -3.819 1.375 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.585 -2.990 -0.931 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -8.735 -0.870 0.642 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.757 -2.265 0.930 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.547 -2.849 4.161 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -9.778 -3.125 2.924 1.00 0.00 H new ATOM 310 N GLU A 22 -7.135 -0.897 -1.499 1.00 0.00 N ATOM 311 CA GLU A 22 -6.142 -0.011 -2.095 1.00 0.00 C ATOM 312 C GLU A 22 -5.505 0.884 -1.035 1.00 0.00 C ATOM 313 O GLU A 22 -4.381 1.359 -1.202 1.00 0.00 O ATOM 314 CB GLU A 22 -6.782 0.848 -3.187 1.00 0.00 C ATOM 315 CG GLU A 22 -5.801 1.310 -4.251 1.00 0.00 C ATOM 316 CD GLU A 22 -6.378 2.389 -5.148 1.00 0.00 C ATOM 317 OE1 GLU A 22 -6.617 3.509 -4.649 1.00 0.00 O ATOM 318 OE2 GLU A 22 -6.592 2.113 -6.347 1.00 0.00 O ATOM 0 H GLU A 22 -8.096 -0.707 -1.784 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.362 -0.629 -2.540 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.581 0.279 -3.663 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.244 1.721 -2.727 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.899 1.687 -3.769 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.503 0.457 -4.861 1.00 0.00 H new ATOM 325 N LEU A 23 -6.231 1.109 0.054 1.00 0.00 N ATOM 326 CA LEU A 23 -5.739 1.947 1.141 1.00 0.00 C ATOM 327 C LEU A 23 -4.647 1.231 1.930 1.00 0.00 C ATOM 328 O LEU A 23 -3.574 1.786 2.168 1.00 0.00 O ATOM 329 CB LEU A 23 -6.888 2.333 2.075 1.00 0.00 C ATOM 330 CG LEU A 23 -6.486 2.883 3.443 1.00 0.00 C ATOM 331 CD1 LEU A 23 -5.796 4.230 3.295 1.00 0.00 C ATOM 332 CD2 LEU A 23 -7.703 3.001 4.350 1.00 0.00 C ATOM 0 H LEU A 23 -7.162 0.723 0.208 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.314 2.851 0.705 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.503 3.079 1.572 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.515 1.455 2.229 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.783 2.187 3.901 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.517 4.606 4.279 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.901 4.115 2.683 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -6.475 4.936 2.816 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.397 3.394 5.320 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.430 3.676 3.898 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -8.154 2.018 4.483 1.00 0.00 H new ATOM 344 N ASP A 24 -4.927 -0.004 2.330 1.00 0.00 N ATOM 345 CA ASP A 24 -3.968 -0.798 3.088 1.00 0.00 C ATOM 346 C ASP A 24 -2.641 -0.906 2.342 1.00 0.00 C ATOM 347 O ASP A 24 -1.576 -0.970 2.956 1.00 0.00 O ATOM 348 CB ASP A 24 -4.530 -2.195 3.359 1.00 0.00 C ATOM 349 CG ASP A 24 -5.444 -2.226 4.568 1.00 0.00 C ATOM 350 OD1 ASP A 24 -6.147 -1.222 4.806 1.00 0.00 O ATOM 351 OD2 ASP A 24 -5.455 -3.254 5.278 1.00 0.00 O ATOM 0 H ASP A 24 -5.811 -0.477 2.142 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.790 -0.296 4.039 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.080 -2.539 2.483 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.706 -2.892 3.512 1.00 0.00 H new ATOM 356 N ARG A 25 -2.715 -0.928 1.015 1.00 0.00 N ATOM 357 CA ARG A 25 -1.521 -1.031 0.185 1.00 0.00 C ATOM 358 C ARG A 25 -0.977 0.353 -0.159 1.00 0.00 C ATOM 359 O ARG A 25 0.236 0.559 -0.211 1.00 0.00 O ATOM 360 CB ARG A 25 -1.831 -1.803 -1.098 1.00 0.00 C ATOM 361 CG ARG A 25 -0.591 -2.221 -1.872 1.00 0.00 C ATOM 362 CD ARG A 25 -0.168 -1.151 -2.867 1.00 0.00 C ATOM 363 NE ARG A 25 -1.208 -0.880 -3.855 1.00 0.00 N ATOM 364 CZ ARG A 25 -0.970 -0.334 -5.042 1.00 0.00 C ATOM 365 NH1 ARG A 25 0.267 -0.003 -5.387 1.00 0.00 N ATOM 366 NH2 ARG A 25 -1.970 -0.119 -5.887 1.00 0.00 N ATOM 0 H ARG A 25 -3.589 -0.876 0.492 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.761 -1.571 0.750 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.409 -2.692 -0.846 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.459 -1.186 -1.740 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.225 -2.415 -1.176 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.788 -3.154 -2.401 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.071 -0.232 -2.331 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.742 -1.469 -3.376 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.170 -1.123 -3.621 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.038 -0.168 -4.740 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.447 0.416 -6.299 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.923 -0.373 -5.625 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.786 0.300 -6.798 1.00 0.00 H new ATOM 380 N ASP A 26 -1.882 1.296 -0.394 1.00 0.00 N ATOM 381 CA ASP A 26 -1.494 2.661 -0.733 1.00 0.00 C ATOM 382 C ASP A 26 -0.667 3.284 0.387 1.00 0.00 C ATOM 383 O ASP A 26 0.498 3.631 0.193 1.00 0.00 O ATOM 384 CB ASP A 26 -2.734 3.514 -1.004 1.00 0.00 C ATOM 385 CG ASP A 26 -3.220 3.390 -2.435 1.00 0.00 C ATOM 386 OD1 ASP A 26 -2.939 2.351 -3.068 1.00 0.00 O ATOM 387 OD2 ASP A 26 -3.880 4.332 -2.921 1.00 0.00 O ATOM 0 H ASP A 26 -2.889 1.141 -0.356 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.883 2.626 -1.635 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.533 3.215 -0.325 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.507 4.558 -0.789 1.00 0.00 H new ATOM 392 N ARG A 27 -1.278 3.425 1.559 1.00 0.00 N ATOM 393 CA ARG A 27 -0.599 4.009 2.709 1.00 0.00 C ATOM 394 C ARG A 27 0.693 3.259 3.017 1.00 0.00 C ATOM 395 O ARG A 27 1.615 3.809 3.620 1.00 0.00 O ATOM 396 CB ARG A 27 -1.516 3.991 3.934 1.00 0.00 C ATOM 397 CG ARG A 27 -1.689 2.609 4.544 1.00 0.00 C ATOM 398 CD ARG A 27 -1.902 2.687 6.047 1.00 0.00 C ATOM 399 NE ARG A 27 -0.644 2.600 6.783 1.00 0.00 N ATOM 400 CZ ARG A 27 -0.050 1.452 7.091 1.00 0.00 C ATOM 401 NH1 ARG A 27 -0.598 0.300 6.729 1.00 0.00 N ATOM 402 NH2 ARG A 27 1.094 1.454 7.763 1.00 0.00 N ATOM 0 H ARG A 27 -2.242 3.143 1.737 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.350 5.042 2.465 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.112 4.665 4.690 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.494 4.379 3.651 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.539 2.109 4.080 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.808 2.003 4.331 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.403 3.623 6.294 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.563 1.879 6.362 1.00 0.00 H new ATOM 0 HE ARG A 27 -0.197 3.468 7.077 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -1.478 0.294 6.213 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -0.140 -0.580 6.967 1.00 0.00 H new ATOM 0 HH21 ARG A 27 1.519 2.338 8.044 1.00 0.00 H new ATOM 0 HH22 ARG A 27 1.549 0.572 7.999 1.00 0.00 H new ATOM 416 N HIS A 28 0.753 1.998 2.600 1.00 0.00 N ATOM 417 CA HIS A 28 1.932 1.171 2.831 1.00 0.00 C ATOM 418 C HIS A 28 3.077 1.590 1.914 1.00 0.00 C ATOM 419 O HIS A 28 4.207 1.781 2.363 1.00 0.00 O ATOM 420 CB HIS A 28 1.599 -0.304 2.608 1.00 0.00 C ATOM 421 CG HIS A 28 2.769 -1.121 2.154 1.00 0.00 C ATOM 422 ND1 HIS A 28 3.594 -1.802 3.023 1.00 0.00 N ATOM 423 CD2 HIS A 28 3.249 -1.365 0.912 1.00 0.00 C ATOM 424 CE1 HIS A 28 4.533 -2.429 2.336 1.00 0.00 C ATOM 425 NE2 HIS A 28 4.345 -2.180 1.052 1.00 0.00 N ATOM 0 H HIS A 28 -0.001 1.527 2.100 1.00 0.00 H new ATOM 0 HA HIS A 28 2.247 1.312 3.865 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.211 -0.725 3.536 1.00 0.00 H new ATOM 0 HB3 HIS A 28 0.804 -0.380 1.866 1.00 0.00 H new ATOM 0 HD1 HIS A 28 3.495 -1.819 4.038 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.845 -0.989 -0.016 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.320 -3.040 2.753 1.00 0.00 H new ATOM 433 N MET A 29 2.777 1.729 0.627 1.00 0.00 N ATOM 434 CA MET A 29 3.782 2.126 -0.353 1.00 0.00 C ATOM 435 C MET A 29 4.630 3.280 0.173 1.00 0.00 C ATOM 436 O MET A 29 5.790 3.437 -0.210 1.00 0.00 O ATOM 437 CB MET A 29 3.112 2.529 -1.668 1.00 0.00 C ATOM 438 CG MET A 29 2.493 1.360 -2.418 1.00 0.00 C ATOM 439 SD MET A 29 3.706 0.105 -2.872 1.00 0.00 S ATOM 440 CE MET A 29 4.088 0.596 -4.551 1.00 0.00 C ATOM 0 H MET A 29 1.847 1.573 0.238 1.00 0.00 H new ATOM 0 HA MET A 29 4.435 1.272 -0.532 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.338 3.268 -1.460 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.850 3.012 -2.309 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.720 0.905 -1.799 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.004 1.730 -3.319 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.205 -0.292 -5.172 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.277 1.210 -4.944 1.00 0.00 H new ATOM 0 HE3 MET A 29 5.015 1.170 -4.560 1.00 0.00 H new ATOM 450 N LEU A 30 4.044 4.084 1.053 1.00 0.00 N ATOM 451 CA LEU A 30 4.745 5.225 1.632 1.00 0.00 C ATOM 452 C LEU A 30 6.039 4.782 2.308 1.00 0.00 C ATOM 453 O LEU A 30 7.088 5.403 2.132 1.00 0.00 O ATOM 454 CB LEU A 30 3.848 5.941 2.643 1.00 0.00 C ATOM 455 CG LEU A 30 2.418 6.231 2.184 1.00 0.00 C ATOM 456 CD1 LEU A 30 1.598 6.810 3.327 1.00 0.00 C ATOM 457 CD2 LEU A 30 2.422 7.178 0.994 1.00 0.00 C ATOM 0 H LEU A 30 3.085 3.967 1.381 1.00 0.00 H new ATOM 0 HA LEU A 30 4.995 5.914 0.825 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.802 5.337 3.549 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.320 6.886 2.913 1.00 0.00 H new ATOM 0 HG LEU A 30 1.958 5.293 1.874 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.584 7.010 2.982 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.567 6.097 4.151 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.055 7.739 3.669 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.396 7.373 0.681 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.900 8.116 1.277 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.973 6.725 0.170 1.00 0.00 H new ATOM 469 N VAL A 31 5.959 3.703 3.080 1.00 0.00 N ATOM 470 CA VAL A 31 7.124 3.175 3.780 1.00 0.00 C ATOM 471 C VAL A 31 8.344 3.139 2.866 1.00 0.00 C ATOM 472 O VAL A 31 9.483 3.184 3.332 1.00 0.00 O ATOM 473 CB VAL A 31 6.859 1.757 4.320 1.00 0.00 C ATOM 474 CG1 VAL A 31 5.485 1.681 4.969 1.00 0.00 C ATOM 475 CG2 VAL A 31 6.989 0.730 3.206 1.00 0.00 C ATOM 0 H VAL A 31 5.099 3.177 3.237 1.00 0.00 H new ATOM 0 HA VAL A 31 7.320 3.844 4.618 1.00 0.00 H new ATOM 0 HB VAL A 31 7.607 1.531 5.080 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.315 0.672 5.345 1.00 0.00 H new ATOM 0 HG12 VAL A 31 5.433 2.389 5.796 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.720 1.927 4.232 1.00 0.00 H new ATOM 0 HG21 VAL A 31 6.799 -0.266 3.605 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.265 0.951 2.421 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.996 0.768 2.792 1.00 0.00 H new ATOM 485 N HIS A 32 8.098 3.058 1.563 1.00 0.00 N ATOM 486 CA HIS A 32 9.177 3.017 0.582 1.00 0.00 C ATOM 487 C HIS A 32 9.487 4.415 0.057 1.00 0.00 C ATOM 488 O HIS A 32 10.649 4.804 -0.053 1.00 0.00 O ATOM 489 CB HIS A 32 8.805 2.095 -0.579 1.00 0.00 C ATOM 490 CG HIS A 32 8.272 0.765 -0.141 1.00 0.00 C ATOM 491 ND1 HIS A 32 8.983 -0.105 0.658 1.00 0.00 N ATOM 492 CD2 HIS A 32 7.088 0.159 -0.393 1.00 0.00 C ATOM 493 CE1 HIS A 32 8.261 -1.189 0.876 1.00 0.00 C ATOM 494 NE2 HIS A 32 7.106 -1.054 0.250 1.00 0.00 N ATOM 0 H HIS A 32 7.161 3.019 1.161 1.00 0.00 H new ATOM 0 HA HIS A 32 10.068 2.627 1.075 1.00 0.00 H new ATOM 0 HB2 HIS A 32 8.058 2.590 -1.200 1.00 0.00 H new ATOM 0 HB3 HIS A 32 9.685 1.937 -1.203 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.280 0.556 -0.989 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.564 -2.041 1.466 1.00 0.00 H new ATOM 0 HE2 HIS A 32 6.350 -1.739 0.245 1.00 0.00 H new