USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 196 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 -164:sc= -1.54 USER MOD Set 1.2: A 18 CYS SG : rot -54:sc= -0.281 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.971 K(o=-3.2,f=-5.6) USER MOD Set 1.4: A 32 GLN : amide:sc= 0 X(o=-3.2,f=-3.2) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -0.392 X(o=-3.2,f=-3.6) USER MOD Single : A 11 ASN : amide:sc= -1.68! K(o=-1.7!,f=-0.12) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -2.04 K(o=-2,f=-0.56) USER MOD Single : A 20 LYS NZ :NH3+ -160:sc= -0.0434 (180deg=-0.307) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -160:sc= -0.0432 (180deg=-0.326) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.0158 K(o=-0.016,f=-3.1!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot -73:sc= 0.702 USER MOD ----------------------------------------------------------------- ATOM 102 N ASN A 11 11.152 -1.354 -1.849 1.00 0.00 N ATOM 103 CA ASN A 11 10.157 -0.875 -0.897 1.00 0.00 C ATOM 104 C ASN A 11 10.147 -1.739 0.361 1.00 0.00 C ATOM 105 O ASN A 11 9.409 -2.719 0.465 1.00 0.00 O ATOM 106 CB ASN A 11 8.768 -0.872 -1.538 1.00 0.00 C ATOM 107 CG ASN A 11 8.665 0.108 -2.691 1.00 0.00 C ATOM 108 OD1 ASN A 11 8.336 -0.272 -3.815 1.00 0.00 O ATOM 109 ND2 ASN A 11 8.947 1.376 -2.416 1.00 0.00 N ATOM 0 HA ASN A 11 10.422 0.144 -0.614 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.534 -1.875 -1.895 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.023 -0.620 -0.783 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.895 2.081 -3.151 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.215 1.645 -1.469 1.00 0.00 H new ATOM 116 N PRO A 12 10.986 -1.368 1.340 1.00 0.00 N ATOM 117 CA PRO A 12 11.092 -2.095 2.608 1.00 0.00 C ATOM 118 C PRO A 12 9.850 -1.929 3.477 1.00 0.00 C ATOM 119 O PRO A 12 9.737 -2.542 4.539 1.00 0.00 O ATOM 120 CB PRO A 12 12.306 -1.453 3.284 1.00 0.00 C ATOM 121 CG PRO A 12 12.387 -0.085 2.699 1.00 0.00 C ATOM 122 CD PRO A 12 11.895 -0.211 1.283 1.00 0.00 C ATOM 0 HA PRO A 12 11.190 -3.170 2.455 1.00 0.00 H new ATOM 0 HB2 PRO A 12 12.182 -1.414 4.366 1.00 0.00 H new ATOM 0 HB3 PRO A 12 13.215 -2.022 3.088 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.775 0.618 3.264 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.410 0.291 2.725 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.378 0.691 0.955 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.716 -0.379 0.586 1.00 0.00 H new ATOM 130 N TYR A 13 8.920 -1.098 3.019 1.00 0.00 N ATOM 131 CA TYR A 13 7.686 -0.851 3.755 1.00 0.00 C ATOM 132 C TYR A 13 6.467 -1.204 2.909 1.00 0.00 C ATOM 133 O TYR A 13 6.104 -0.472 1.989 1.00 0.00 O ATOM 134 CB TYR A 13 7.613 0.613 4.191 1.00 0.00 C ATOM 135 CG TYR A 13 8.865 1.103 4.883 1.00 0.00 C ATOM 136 CD1 TYR A 13 9.054 0.900 6.245 1.00 0.00 C ATOM 137 CD2 TYR A 13 9.857 1.770 4.176 1.00 0.00 C ATOM 138 CE1 TYR A 13 10.196 1.346 6.881 1.00 0.00 C ATOM 139 CE2 TYR A 13 11.003 2.218 4.804 1.00 0.00 C ATOM 140 CZ TYR A 13 11.168 2.004 6.157 1.00 0.00 C ATOM 141 OH TYR A 13 12.307 2.450 6.787 1.00 0.00 O ATOM 0 H TYR A 13 8.998 -0.584 2.141 1.00 0.00 H new ATOM 0 HA TYR A 13 7.687 -1.487 4.640 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.425 1.235 3.316 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.763 0.741 4.862 1.00 0.00 H new ATOM 0 HD1 TYR A 13 8.295 0.385 6.815 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.730 1.941 3.117 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.327 1.180 7.940 1.00 0.00 H new ATOM 0 HE2 TYR A 13 11.766 2.733 4.239 1.00 0.00 H new ATOM 0 HH TYR A 13 12.890 2.891 6.135 1.00 0.00 H new ATOM 151 N GLU A 14 5.838 -2.331 3.230 1.00 0.00 N ATOM 152 CA GLU A 14 4.659 -2.781 2.499 1.00 0.00 C ATOM 153 C GLU A 14 3.439 -2.832 3.414 1.00 0.00 C ATOM 154 O GLU A 14 3.552 -3.136 4.602 1.00 0.00 O ATOM 155 CB GLU A 14 4.908 -4.161 1.885 1.00 0.00 C ATOM 156 CG GLU A 14 5.478 -4.107 0.478 1.00 0.00 C ATOM 157 CD GLU A 14 6.364 -5.296 0.161 1.00 0.00 C ATOM 158 OE1 GLU A 14 6.921 -5.889 1.109 1.00 0.00 O ATOM 159 OE2 GLU A 14 6.501 -5.633 -1.033 1.00 0.00 O ATOM 0 H GLU A 14 6.125 -2.948 3.990 1.00 0.00 H new ATOM 0 HA GLU A 14 4.463 -2.066 1.700 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.594 -4.716 2.525 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.970 -4.716 1.867 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.659 -4.067 -0.240 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.052 -3.188 0.358 1.00 0.00 H new ATOM 166 N CYS A 15 2.273 -2.532 2.852 1.00 0.00 N ATOM 167 CA CYS A 15 1.031 -2.541 3.615 1.00 0.00 C ATOM 168 C CYS A 15 0.486 -3.960 3.750 1.00 0.00 C ATOM 169 O CYS A 15 0.060 -4.569 2.768 1.00 0.00 O ATOM 170 CB CYS A 15 -0.012 -1.645 2.943 1.00 0.00 C ATOM 171 SG CYS A 15 -1.463 -1.284 3.984 1.00 0.00 S ATOM 0 H CYS A 15 2.162 -2.279 1.870 1.00 0.00 H new ATOM 0 HA CYS A 15 1.244 -2.155 4.612 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.461 -0.705 2.659 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.348 -2.124 2.023 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.420 -0.809 3.244 1.00 0.00 H new ATOM 176 N HIS A 16 0.505 -4.482 4.973 1.00 0.00 N ATOM 177 CA HIS A 16 0.012 -5.829 5.237 1.00 0.00 C ATOM 178 C HIS A 16 -1.509 -5.881 5.134 1.00 0.00 C ATOM 179 O HIS A 16 -2.110 -6.950 5.235 1.00 0.00 O ATOM 180 CB HIS A 16 0.457 -6.295 6.623 1.00 0.00 C ATOM 181 CG HIS A 16 -0.036 -5.421 7.736 1.00 0.00 C ATOM 182 ND1 HIS A 16 0.774 -4.977 8.760 1.00 0.00 N ATOM 183 CD2 HIS A 16 -1.264 -4.907 7.980 1.00 0.00 C ATOM 184 CE1 HIS A 16 0.065 -4.230 9.587 1.00 0.00 C ATOM 185 NE2 HIS A 16 -1.175 -4.171 9.136 1.00 0.00 N ATOM 0 H HIS A 16 0.856 -3.993 5.796 1.00 0.00 H new ATOM 0 HA HIS A 16 0.432 -6.497 4.485 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.102 -7.312 6.787 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.546 -6.329 6.654 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -2.149 -5.049 7.378 1.00 0.00 H new ATOM 0 HE1 HIS A 16 0.436 -3.749 10.480 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -1.942 -3.662 9.575 1.00 0.00 H new ATOM 193 N GLU A 17 -2.124 -4.720 4.933 1.00 0.00 N ATOM 194 CA GLU A 17 -3.575 -4.635 4.818 1.00 0.00 C ATOM 195 C GLU A 17 -4.031 -4.988 3.405 1.00 0.00 C ATOM 196 O GLU A 17 -4.940 -5.797 3.218 1.00 0.00 O ATOM 197 CB GLU A 17 -4.057 -3.229 5.184 1.00 0.00 C ATOM 198 CG GLU A 17 -3.572 -2.755 6.544 1.00 0.00 C ATOM 199 CD GLU A 17 -4.482 -1.707 7.155 1.00 0.00 C ATOM 200 OE1 GLU A 17 -5.577 -2.074 7.627 1.00 0.00 O ATOM 201 OE2 GLU A 17 -4.097 -0.518 7.160 1.00 0.00 O ATOM 0 H GLU A 17 -1.641 -3.826 4.846 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.011 -5.353 5.512 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.718 -2.528 4.422 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.147 -3.212 5.170 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.503 -3.608 7.219 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.567 -2.345 6.445 1.00 0.00 H new ATOM 208 N CYS A 18 -3.394 -4.375 2.414 1.00 0.00 N ATOM 209 CA CYS A 18 -3.732 -4.623 1.017 1.00 0.00 C ATOM 210 C CYS A 18 -2.556 -5.249 0.275 1.00 0.00 C ATOM 211 O CYS A 18 -2.724 -6.200 -0.488 1.00 0.00 O ATOM 212 CB CYS A 18 -4.146 -3.319 0.332 1.00 0.00 C ATOM 213 SG CYS A 18 -2.843 -2.045 0.311 1.00 0.00 S ATOM 0 H CYS A 18 -2.640 -3.702 2.552 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.568 -5.322 0.990 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.442 -3.538 -0.694 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.024 -2.918 0.838 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.427 -1.830 1.524 1.00 0.00 H new ATOM 218 N GLY A 19 -1.362 -4.710 0.505 1.00 0.00 N ATOM 219 CA GLY A 19 -0.175 -5.228 -0.149 1.00 0.00 C ATOM 220 C GLY A 19 0.592 -4.154 -0.894 1.00 0.00 C ATOM 221 O GLY A 19 1.359 -4.451 -1.810 1.00 0.00 O ATOM 0 H GLY A 19 -1.196 -3.924 1.133 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.476 -5.685 0.596 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.462 -6.015 -0.846 1.00 0.00 H new ATOM 225 N LYS A 20 0.386 -2.902 -0.502 1.00 0.00 N ATOM 226 CA LYS A 20 1.063 -1.778 -1.139 1.00 0.00 C ATOM 227 C LYS A 20 2.534 -1.731 -0.737 1.00 0.00 C ATOM 228 O LYS A 20 2.976 -2.490 0.125 1.00 0.00 O ATOM 229 CB LYS A 20 0.378 -0.463 -0.762 1.00 0.00 C ATOM 230 CG LYS A 20 0.774 0.705 -1.648 1.00 0.00 C ATOM 231 CD LYS A 20 -0.287 1.792 -1.647 1.00 0.00 C ATOM 232 CE LYS A 20 -1.394 1.492 -2.645 1.00 0.00 C ATOM 233 NZ LYS A 20 -0.920 1.611 -4.052 1.00 0.00 N ATOM 0 H LYS A 20 -0.245 -2.639 0.255 1.00 0.00 H new ATOM 0 HA LYS A 20 1.003 -1.915 -2.219 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.702 -0.598 -0.814 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.619 -0.221 0.273 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.721 1.120 -1.303 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.933 0.352 -2.667 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.712 1.886 -0.648 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.172 2.750 -1.889 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.774 0.485 -2.474 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.225 2.178 -2.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.736 1.737 -4.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.286 2.431 -4.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.406 0.747 -4.319 1.00 0.00 H new ATOM 247 N ALA A 21 3.286 -0.834 -1.366 1.00 0.00 N ATOM 248 CA ALA A 21 4.705 -0.686 -1.070 1.00 0.00 C ATOM 249 C ALA A 21 5.108 0.785 -1.033 1.00 0.00 C ATOM 250 O ALA A 21 4.600 1.598 -1.806 1.00 0.00 O ATOM 251 CB ALA A 21 5.539 -1.437 -2.098 1.00 0.00 C ATOM 0 H ALA A 21 2.936 -0.199 -2.084 1.00 0.00 H new ATOM 0 HA ALA A 21 4.892 -1.112 -0.084 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.597 -1.318 -1.865 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.279 -2.495 -2.075 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.339 -1.036 -3.092 1.00 0.00 H new ATOM 257 N PHE A 22 6.022 1.120 -0.129 1.00 0.00 N ATOM 258 CA PHE A 22 6.491 2.494 0.010 1.00 0.00 C ATOM 259 C PHE A 22 7.997 2.533 0.253 1.00 0.00 C ATOM 260 O PHE A 22 8.590 1.551 0.702 1.00 0.00 O ATOM 261 CB PHE A 22 5.760 3.192 1.158 1.00 0.00 C ATOM 262 CG PHE A 22 4.266 3.051 1.091 1.00 0.00 C ATOM 263 CD1 PHE A 22 3.658 1.839 1.377 1.00 0.00 C ATOM 264 CD2 PHE A 22 3.470 4.130 0.742 1.00 0.00 C ATOM 265 CE1 PHE A 22 2.283 1.706 1.315 1.00 0.00 C ATOM 266 CE2 PHE A 22 2.095 4.003 0.678 1.00 0.00 C ATOM 267 CZ PHE A 22 1.501 2.790 0.966 1.00 0.00 C ATOM 0 H PHE A 22 6.453 0.460 0.518 1.00 0.00 H new ATOM 0 HA PHE A 22 6.277 3.020 -0.921 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.113 2.784 2.105 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.018 4.251 1.152 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.265 0.989 1.651 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.929 5.081 0.517 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.821 0.756 1.539 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.486 4.851 0.403 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.427 2.689 0.918 1.00 0.00 H new ATOM 277 N SER A 23 8.610 3.673 -0.045 1.00 0.00 N ATOM 278 CA SER A 23 10.047 3.840 0.137 1.00 0.00 C ATOM 279 C SER A 23 10.393 3.997 1.614 1.00 0.00 C ATOM 280 O SER A 23 11.263 3.300 2.137 1.00 0.00 O ATOM 281 CB SER A 23 10.545 5.055 -0.648 1.00 0.00 C ATOM 282 OG SER A 23 11.888 4.878 -1.065 1.00 0.00 O ATOM 0 H SER A 23 8.134 4.496 -0.414 1.00 0.00 H new ATOM 0 HA SER A 23 10.542 2.945 -0.241 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.909 5.215 -1.519 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.468 5.949 -0.028 1.00 0.00 H new ATOM 0 HG SER A 23 12.182 5.667 -1.566 1.00 0.00 H new ATOM 288 N ARG A 24 9.706 4.918 2.281 1.00 0.00 N ATOM 289 CA ARG A 24 9.940 5.169 3.698 1.00 0.00 C ATOM 290 C ARG A 24 8.826 4.567 4.549 1.00 0.00 C ATOM 291 O ARG A 24 7.786 4.158 4.031 1.00 0.00 O ATOM 292 CB ARG A 24 10.042 6.672 3.962 1.00 0.00 C ATOM 293 CG ARG A 24 10.768 7.435 2.866 1.00 0.00 C ATOM 294 CD ARG A 24 11.414 8.703 3.403 1.00 0.00 C ATOM 295 NE ARG A 24 12.618 9.061 2.659 1.00 0.00 N ATOM 296 CZ ARG A 24 13.598 9.804 3.161 1.00 0.00 C ATOM 297 NH1 ARG A 24 13.516 10.265 4.402 1.00 0.00 N ATOM 298 NH2 ARG A 24 14.663 10.087 2.422 1.00 0.00 N ATOM 0 H ARG A 24 8.983 5.503 1.863 1.00 0.00 H new ATOM 0 HA ARG A 24 10.881 4.694 3.974 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.038 7.082 4.074 1.00 0.00 H new ATOM 0 HB3 ARG A 24 10.559 6.832 4.908 1.00 0.00 H new ATOM 0 HG2 ARG A 24 11.532 6.797 2.421 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.065 7.691 2.073 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.699 9.524 3.352 1.00 0.00 H new ATOM 0 HD3 ARG A 24 11.665 8.564 4.455 1.00 0.00 H new ATOM 0 HE ARG A 24 12.712 8.722 1.702 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.699 10.049 4.973 1.00 0.00 H new ATOM 0 HH12 ARG A 24 14.270 10.835 4.785 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.730 9.734 1.467 1.00 0.00 H new ATOM 0 HH22 ARG A 24 15.415 10.658 2.808 1.00 0.00 H new ATOM 312 N LYS A 25 9.050 4.514 5.857 1.00 0.00 N ATOM 313 CA LYS A 25 8.066 3.962 6.781 1.00 0.00 C ATOM 314 C LYS A 25 6.804 4.819 6.807 1.00 0.00 C ATOM 315 O LYS A 25 5.694 4.313 6.643 1.00 0.00 O ATOM 316 CB LYS A 25 8.657 3.863 8.189 1.00 0.00 C ATOM 317 CG LYS A 25 7.671 3.358 9.228 1.00 0.00 C ATOM 318 CD LYS A 25 7.631 1.839 9.267 1.00 0.00 C ATOM 319 CE LYS A 25 6.902 1.332 10.501 1.00 0.00 C ATOM 320 NZ LYS A 25 7.650 1.637 11.752 1.00 0.00 N ATOM 0 H LYS A 25 9.905 4.847 6.302 1.00 0.00 H new ATOM 0 HA LYS A 25 7.799 2.963 6.435 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.520 3.198 8.166 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.020 4.845 8.492 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.948 3.741 10.210 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.676 3.743 9.005 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.136 1.464 8.371 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.648 1.447 9.257 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.912 1.786 10.550 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.755 0.255 10.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.324 1.008 12.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.667 1.490 11.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.482 2.627 12.024 1.00 0.00 H new ATOM 334 N TYR A 26 6.982 6.119 7.014 1.00 0.00 N ATOM 335 CA TYR A 26 5.858 7.046 7.062 1.00 0.00 C ATOM 336 C TYR A 26 5.024 6.959 5.787 1.00 0.00 C ATOM 337 O TYR A 26 3.796 7.014 5.832 1.00 0.00 O ATOM 338 CB TYR A 26 6.358 8.478 7.261 1.00 0.00 C ATOM 339 CG TYR A 26 6.542 9.240 5.968 1.00 0.00 C ATOM 340 CD1 TYR A 26 7.660 9.034 5.170 1.00 0.00 C ATOM 341 CD2 TYR A 26 5.597 10.167 5.544 1.00 0.00 C ATOM 342 CE1 TYR A 26 7.832 9.729 3.988 1.00 0.00 C ATOM 343 CE2 TYR A 26 5.760 10.865 4.363 1.00 0.00 C ATOM 344 CZ TYR A 26 6.879 10.642 3.589 1.00 0.00 C ATOM 345 OH TYR A 26 7.046 11.336 2.412 1.00 0.00 O ATOM 0 H TYR A 26 7.894 6.555 7.151 1.00 0.00 H new ATOM 0 HA TYR A 26 5.227 6.768 7.906 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.651 9.016 7.893 1.00 0.00 H new ATOM 0 HB3 TYR A 26 7.307 8.451 7.796 1.00 0.00 H new ATOM 0 HD1 TYR A 26 8.408 8.318 5.479 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.720 10.345 6.148 1.00 0.00 H new ATOM 0 HE1 TYR A 26 8.708 9.558 3.380 1.00 0.00 H new ATOM 0 HE2 TYR A 26 5.015 11.581 4.048 1.00 0.00 H new ATOM 0 HH TYR A 26 6.285 11.938 2.277 1.00 0.00 H new ATOM 355 N GLN A 27 5.703 6.822 4.653 1.00 0.00 N ATOM 356 CA GLN A 27 5.026 6.727 3.365 1.00 0.00 C ATOM 357 C GLN A 27 3.956 5.641 3.391 1.00 0.00 C ATOM 358 O GLN A 27 2.963 5.715 2.666 1.00 0.00 O ATOM 359 CB GLN A 27 6.037 6.438 2.254 1.00 0.00 C ATOM 360 CG GLN A 27 6.942 7.616 1.933 1.00 0.00 C ATOM 361 CD GLN A 27 7.640 7.469 0.595 1.00 0.00 C ATOM 362 OE1 GLN A 27 7.450 6.478 -0.111 1.00 0.00 O ATOM 363 NE2 GLN A 27 8.453 8.457 0.239 1.00 0.00 N ATOM 0 H GLN A 27 6.720 6.774 4.600 1.00 0.00 H new ATOM 0 HA GLN A 27 4.542 7.683 3.166 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.652 5.587 2.547 1.00 0.00 H new ATOM 0 HB3 GLN A 27 5.499 6.147 1.352 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.352 8.533 1.932 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.690 7.719 2.719 1.00 0.00 H new ATOM 0 HE21 GLN A 27 8.581 9.260 0.855 1.00 0.00 H new ATOM 0 HE22 GLN A 27 8.950 8.413 -0.651 1.00 0.00 H new ATOM 372 N LEU A 28 4.165 4.632 4.230 1.00 0.00 N ATOM 373 CA LEU A 28 3.219 3.528 4.350 1.00 0.00 C ATOM 374 C LEU A 28 2.128 3.856 5.364 1.00 0.00 C ATOM 375 O LEU A 28 0.942 3.647 5.104 1.00 0.00 O ATOM 376 CB LEU A 28 3.947 2.248 4.763 1.00 0.00 C ATOM 377 CG LEU A 28 3.091 1.176 5.438 1.00 0.00 C ATOM 378 CD1 LEU A 28 1.864 0.865 4.595 1.00 0.00 C ATOM 379 CD2 LEU A 28 3.908 -0.085 5.681 1.00 0.00 C ATOM 0 H LEU A 28 4.981 4.556 4.837 1.00 0.00 H new ATOM 0 HA LEU A 28 2.752 3.374 3.377 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.406 1.812 3.875 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.757 2.517 5.441 1.00 0.00 H new ATOM 0 HG LEU A 28 2.757 1.559 6.402 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.266 0.100 5.091 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.268 1.769 4.473 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.178 0.503 3.616 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.282 -0.837 6.162 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.273 -0.471 4.729 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.755 0.149 6.326 1.00 0.00 H new ATOM 391 N ILE A 29 2.535 4.371 6.519 1.00 0.00 N ATOM 392 CA ILE A 29 1.592 4.731 7.570 1.00 0.00 C ATOM 393 C ILE A 29 0.476 5.618 7.028 1.00 0.00 C ATOM 394 O ILE A 29 -0.705 5.353 7.251 1.00 0.00 O ATOM 395 CB ILE A 29 2.294 5.459 8.732 1.00 0.00 C ATOM 396 CG1 ILE A 29 3.025 4.455 9.625 1.00 0.00 C ATOM 397 CG2 ILE A 29 1.285 6.259 9.542 1.00 0.00 C ATOM 398 CD1 ILE A 29 4.296 3.913 9.009 1.00 0.00 C ATOM 0 H ILE A 29 3.512 4.548 6.751 1.00 0.00 H new ATOM 0 HA ILE A 29 1.164 3.800 7.942 1.00 0.00 H new ATOM 0 HB ILE A 29 3.028 6.150 8.317 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.266 4.933 10.574 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.356 3.624 9.848 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.796 6.768 10.359 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.805 6.997 8.899 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.530 5.586 9.949 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.762 3.207 9.697 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.059 3.406 8.074 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.984 4.735 8.812 1.00 0.00 H new ATOM 410 N SER A 30 0.860 6.671 6.315 1.00 0.00 N ATOM 411 CA SER A 30 -0.108 7.600 5.742 1.00 0.00 C ATOM 412 C SER A 30 -1.169 6.852 4.940 1.00 0.00 C ATOM 413 O SER A 30 -2.338 7.238 4.925 1.00 0.00 O ATOM 414 CB SER A 30 0.600 8.619 4.846 1.00 0.00 C ATOM 415 OG SER A 30 -0.141 9.824 4.762 1.00 0.00 O ATOM 0 H SER A 30 1.834 6.903 6.120 1.00 0.00 H new ATOM 0 HA SER A 30 -0.599 8.126 6.561 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.595 8.826 5.241 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.734 8.200 3.849 1.00 0.00 H new ATOM 0 HG SER A 30 0.332 10.460 4.185 1.00 0.00 H new ATOM 421 N HIS A 31 -0.752 5.780 4.274 1.00 0.00 N ATOM 422 CA HIS A 31 -1.666 4.977 3.470 1.00 0.00 C ATOM 423 C HIS A 31 -2.615 4.179 4.360 1.00 0.00 C ATOM 424 O HIS A 31 -3.826 4.167 4.136 1.00 0.00 O ATOM 425 CB HIS A 31 -0.882 4.028 2.562 1.00 0.00 C ATOM 426 CG HIS A 31 -1.734 2.985 1.908 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.521 3.240 0.805 1.00 0.00 N ATOM 428 CD2 HIS A 31 -1.917 1.677 2.205 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.154 2.134 0.453 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.804 1.171 1.287 1.00 0.00 N ATOM 0 H HIS A 31 0.212 5.448 4.275 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.257 5.654 2.853 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.378 4.610 1.790 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.106 3.536 3.148 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.452 1.133 3.014 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.840 2.035 -0.375 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.138 0.208 1.254 1.00 0.00 H new ATOM 438 N GLN A 32 -2.057 3.516 5.367 1.00 0.00 N ATOM 439 CA GLN A 32 -2.855 2.715 6.289 1.00 0.00 C ATOM 440 C GLN A 32 -4.032 3.520 6.829 1.00 0.00 C ATOM 441 O GLN A 32 -5.079 2.961 7.159 1.00 0.00 O ATOM 442 CB GLN A 32 -1.988 2.217 7.446 1.00 0.00 C ATOM 443 CG GLN A 32 -0.766 1.432 6.997 1.00 0.00 C ATOM 444 CD GLN A 32 -0.179 0.581 8.106 1.00 0.00 C ATOM 445 OE1 GLN A 32 0.322 1.100 9.104 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.238 -0.735 7.937 1.00 0.00 N ATOM 0 H GLN A 32 -1.057 3.517 5.566 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.246 1.857 5.742 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.663 3.072 8.039 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.594 1.588 8.098 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.038 0.791 6.158 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.006 2.125 6.635 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.662 -1.122 7.094 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.141 -1.358 8.650 1.00 0.00 H new ATOM 455 N ARG A 33 -3.854 4.834 6.918 1.00 0.00 N ATOM 456 CA ARG A 33 -4.902 5.714 7.421 1.00 0.00 C ATOM 457 C ARG A 33 -6.229 5.434 6.722 1.00 0.00 C ATOM 458 O ARG A 33 -7.293 5.486 7.340 1.00 0.00 O ATOM 459 CB ARG A 33 -4.507 7.178 7.220 1.00 0.00 C ATOM 460 CG ARG A 33 -3.146 7.527 7.801 1.00 0.00 C ATOM 461 CD ARG A 33 -3.145 7.424 9.318 1.00 0.00 C ATOM 462 NE ARG A 33 -3.544 8.677 9.952 1.00 0.00 N ATOM 463 CZ ARG A 33 -3.214 9.010 11.195 1.00 0.00 C ATOM 464 NH1 ARG A 33 -2.483 8.186 11.934 1.00 0.00 N ATOM 465 NH2 ARG A 33 -3.615 10.169 11.702 1.00 0.00 N ATOM 0 H ARG A 33 -2.994 5.312 6.648 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.024 5.520 8.487 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.506 7.402 6.153 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.263 7.816 7.679 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.391 6.857 7.389 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.871 8.539 7.504 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.823 6.629 9.628 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.149 7.145 9.662 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.107 9.333 9.411 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.173 7.294 11.548 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.231 8.444 12.888 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.177 10.805 11.137 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.361 10.423 12.657 1.00 0.00 H new ATOM 479 N THR A 34 -6.159 5.138 5.427 1.00 0.00 N ATOM 480 CA THR A 34 -7.354 4.851 4.644 1.00 0.00 C ATOM 481 C THR A 34 -8.058 3.599 5.152 1.00 0.00 C ATOM 482 O THR A 34 -9.287 3.514 5.134 1.00 0.00 O ATOM 483 CB THR A 34 -7.017 4.667 3.152 1.00 0.00 C ATOM 484 OG1 THR A 34 -6.348 3.417 2.952 1.00 0.00 O ATOM 485 CG2 THR A 34 -6.138 5.804 2.651 1.00 0.00 C ATOM 0 H THR A 34 -5.287 5.091 4.899 1.00 0.00 H new ATOM 0 HA THR A 34 -8.018 5.708 4.756 1.00 0.00 H new ATOM 0 HB THR A 34 -7.950 4.674 2.588 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.435 3.475 3.303 1.00 0.00 H new ATOM 0 HG21 THR A 34 -5.913 5.652 1.595 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.661 6.752 2.778 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.209 5.824 3.220 1.00 0.00 H new ATOM 493 N HIS A 35 -7.273 2.627 5.607 1.00 0.00 N ATOM 494 CA HIS A 35 -7.823 1.378 6.122 1.00 0.00 C ATOM 495 C HIS A 35 -8.488 1.596 7.478 1.00 0.00 C ATOM 496 O HIS A 35 -9.603 1.133 7.715 1.00 0.00 O ATOM 497 CB HIS A 35 -6.722 0.324 6.244 1.00 0.00 C ATOM 498 CG HIS A 35 -6.313 -0.270 4.932 1.00 0.00 C ATOM 499 ND1 HIS A 35 -7.107 -1.145 4.222 1.00 0.00 N ATOM 500 CD2 HIS A 35 -5.187 -0.108 4.199 1.00 0.00 C ATOM 501 CE1 HIS A 35 -6.486 -1.498 3.111 1.00 0.00 C ATOM 502 NE2 HIS A 35 -5.319 -0.882 3.073 1.00 0.00 N ATOM 0 H HIS A 35 -6.255 2.680 5.629 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.578 1.024 5.420 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.850 0.775 6.717 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.065 -0.473 6.903 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.342 0.514 4.453 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.868 -2.175 2.361 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -4.628 -0.967 2.328 1.00 0.00 H new