USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=8 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 22 LYS NZ :NH3+ 153:sc= -0.525 (180deg=-1.88!) USER MOD Set 1.2: A 26 GLN : amide:sc= -0.238 X(o=-0.76,f=-0.33) USER MOD Set 2.1: A 12 CYS SG : rot -25:sc= -0.412 USER MOD Set 2.2: A 15 CYS SG : rot -121:sc= -0.905 USER MOD Set 2.3: A 28 HIS : no HE2:sc= -2.09 K(o=-7.7,f=-14) USER MOD Set 2.4: A 32 HIS : no HE2:sc= -4.27! C(o=-7.7!,f=-11!) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.663 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.0473 X(o=-0.047,f=-0.047) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -2.31 K(o=-2.3,f=-3.1!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N PHE A 10 -8.035 -5.738 -1.486 1.00 0.00 N ATOM 108 CA PHE A 10 -6.886 -4.939 -1.896 1.00 0.00 C ATOM 109 C PHE A 10 -5.597 -5.489 -1.294 1.00 0.00 C ATOM 110 O PHE A 10 -5.387 -5.427 -0.082 1.00 0.00 O ATOM 111 CB PHE A 10 -7.077 -3.480 -1.475 1.00 0.00 C ATOM 112 CG PHE A 10 -8.062 -2.734 -2.329 1.00 0.00 C ATOM 113 CD1 PHE A 10 -7.665 -2.159 -3.526 1.00 0.00 C ATOM 114 CD2 PHE A 10 -9.384 -2.605 -1.935 1.00 0.00 C ATOM 115 CE1 PHE A 10 -8.569 -1.472 -4.315 1.00 0.00 C ATOM 116 CE2 PHE A 10 -10.292 -1.920 -2.719 1.00 0.00 C ATOM 117 CZ PHE A 10 -9.883 -1.351 -3.910 1.00 0.00 C ATOM 0 HA PHE A 10 -6.809 -4.990 -2.982 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.412 -3.450 -0.438 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.115 -2.970 -1.514 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -6.637 -2.249 -3.846 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -9.709 -3.045 -1.004 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -8.247 -1.031 -5.247 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -11.320 -1.829 -2.401 1.00 0.00 H new ATOM 0 HZ PHE A 10 -10.590 -0.812 -4.523 1.00 0.00 H new ATOM 127 N THR A 11 -4.735 -6.030 -2.150 1.00 0.00 N ATOM 128 CA THR A 11 -3.467 -6.593 -1.704 1.00 0.00 C ATOM 129 C THR A 11 -2.324 -5.606 -1.909 1.00 0.00 C ATOM 130 O THR A 11 -2.315 -4.842 -2.875 1.00 0.00 O ATOM 131 CB THR A 11 -3.140 -7.901 -2.449 1.00 0.00 C ATOM 132 OG1 THR A 11 -4.312 -8.719 -2.540 1.00 0.00 O ATOM 133 CG2 THR A 11 -2.034 -8.667 -1.739 1.00 0.00 C ATOM 0 H THR A 11 -4.892 -6.090 -3.156 1.00 0.00 H new ATOM 0 HA THR A 11 -3.573 -6.806 -0.640 1.00 0.00 H new ATOM 0 HB THR A 11 -2.797 -7.646 -3.452 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.096 -9.548 -3.016 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.821 -9.587 -2.284 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.134 -8.053 -1.698 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.353 -8.911 -0.726 1.00 0.00 H new ATOM 141 N CYS A 12 -1.360 -5.626 -0.995 1.00 0.00 N ATOM 142 CA CYS A 12 -0.211 -4.732 -1.075 1.00 0.00 C ATOM 143 C CYS A 12 0.979 -5.433 -1.724 1.00 0.00 C ATOM 144 O CYS A 12 1.454 -6.456 -1.232 1.00 0.00 O ATOM 145 CB CYS A 12 0.175 -4.237 0.321 1.00 0.00 C ATOM 146 SG CYS A 12 1.245 -2.763 0.317 1.00 0.00 S ATOM 0 H CYS A 12 -1.352 -6.252 -0.190 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.489 -3.878 -1.692 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.734 -4.012 0.879 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.684 -5.041 0.852 1.00 0.00 H new ATOM 0 HG CYS A 12 1.911 -2.714 -0.798 1.00 0.00 H new ATOM 151 N GLU A 13 1.455 -4.874 -2.832 1.00 0.00 N ATOM 152 CA GLU A 13 2.589 -5.445 -3.549 1.00 0.00 C ATOM 153 C GLU A 13 3.905 -5.068 -2.875 1.00 0.00 C ATOM 154 O GLU A 13 4.982 -5.263 -3.439 1.00 0.00 O ATOM 155 CB GLU A 13 2.594 -4.970 -5.004 1.00 0.00 C ATOM 156 CG GLU A 13 2.818 -3.475 -5.155 1.00 0.00 C ATOM 157 CD GLU A 13 2.454 -2.968 -6.537 1.00 0.00 C ATOM 158 OE1 GLU A 13 3.295 -3.087 -7.452 1.00 0.00 O ATOM 159 OE2 GLU A 13 1.329 -2.452 -6.703 1.00 0.00 O ATOM 0 H GLU A 13 1.073 -4.027 -3.252 1.00 0.00 H new ATOM 0 HA GLU A 13 2.488 -6.530 -3.529 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.374 -5.503 -5.549 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.644 -5.235 -5.467 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.225 -2.945 -4.410 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.864 -3.246 -4.952 1.00 0.00 H new ATOM 166 N TYR A 14 3.810 -4.526 -1.666 1.00 0.00 N ATOM 167 CA TYR A 14 4.992 -4.118 -0.916 1.00 0.00 C ATOM 168 C TYR A 14 5.254 -5.069 0.248 1.00 0.00 C ATOM 169 O TYR A 14 6.391 -5.475 0.489 1.00 0.00 O ATOM 170 CB TYR A 14 4.822 -2.690 -0.394 1.00 0.00 C ATOM 171 CG TYR A 14 4.403 -1.702 -1.459 1.00 0.00 C ATOM 172 CD1 TYR A 14 4.949 -1.753 -2.736 1.00 0.00 C ATOM 173 CD2 TYR A 14 3.462 -0.716 -1.188 1.00 0.00 C ATOM 174 CE1 TYR A 14 4.570 -0.852 -3.712 1.00 0.00 C ATOM 175 CE2 TYR A 14 3.076 0.188 -2.159 1.00 0.00 C ATOM 176 CZ TYR A 14 3.633 0.117 -3.418 1.00 0.00 C ATOM 177 OH TYR A 14 3.252 1.017 -4.387 1.00 0.00 O ATOM 0 H TYR A 14 2.927 -4.359 -1.184 1.00 0.00 H new ATOM 0 HA TYR A 14 5.848 -4.153 -1.589 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.078 -2.690 0.403 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.762 -2.359 0.047 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.683 -2.510 -2.969 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.025 -0.655 -0.202 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.005 -0.906 -4.699 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.341 0.947 -1.933 1.00 0.00 H new ATOM 0 HH TYR A 14 2.584 1.632 -4.018 1.00 0.00 H new ATOM 187 N CYS A 15 4.193 -5.421 0.966 1.00 0.00 N ATOM 188 CA CYS A 15 4.305 -6.325 2.104 1.00 0.00 C ATOM 189 C CYS A 15 3.366 -7.518 1.947 1.00 0.00 C ATOM 190 O CYS A 15 3.187 -8.306 2.874 1.00 0.00 O ATOM 191 CB CYS A 15 3.989 -5.582 3.404 1.00 0.00 C ATOM 192 SG CYS A 15 2.304 -4.896 3.478 1.00 0.00 S ATOM 0 H CYS A 15 3.245 -5.094 0.780 1.00 0.00 H new ATOM 0 HA CYS A 15 5.330 -6.695 2.143 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.129 -6.264 4.243 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.706 -4.771 3.530 1.00 0.00 H new ATOM 0 HG CYS A 15 2.367 -3.608 3.645 1.00 0.00 H new ATOM 197 N ASN A 16 2.771 -7.643 0.765 1.00 0.00 N ATOM 198 CA ASN A 16 1.851 -8.739 0.485 1.00 0.00 C ATOM 199 C ASN A 16 0.736 -8.792 1.525 1.00 0.00 C ATOM 200 O ASN A 16 0.335 -9.869 1.968 1.00 0.00 O ATOM 201 CB ASN A 16 2.604 -10.071 0.461 1.00 0.00 C ATOM 202 CG ASN A 16 3.975 -9.948 -0.175 1.00 0.00 C ATOM 203 OD1 ASN A 16 4.988 -10.284 0.439 1.00 0.00 O ATOM 204 ND2 ASN A 16 4.013 -9.465 -1.411 1.00 0.00 N ATOM 0 H ASN A 16 2.910 -6.999 -0.014 1.00 0.00 H new ATOM 0 HA ASN A 16 1.404 -8.564 -0.493 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.711 -10.443 1.480 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.017 -10.808 -0.087 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.907 -9.360 -1.890 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.148 -9.199 -1.882 1.00 0.00 H new ATOM 211 N LYS A 17 0.237 -7.622 1.910 1.00 0.00 N ATOM 212 CA LYS A 17 -0.833 -7.533 2.896 1.00 0.00 C ATOM 213 C LYS A 17 -2.153 -7.153 2.233 1.00 0.00 C ATOM 214 O LYS A 17 -2.201 -6.259 1.388 1.00 0.00 O ATOM 215 CB LYS A 17 -0.477 -6.506 3.974 1.00 0.00 C ATOM 216 CG LYS A 17 -1.422 -6.521 5.164 1.00 0.00 C ATOM 217 CD LYS A 17 -1.096 -5.411 6.148 1.00 0.00 C ATOM 218 CE LYS A 17 -1.511 -5.782 7.564 1.00 0.00 C ATOM 219 NZ LYS A 17 -0.432 -6.512 8.284 1.00 0.00 N ATOM 0 H LYS A 17 0.557 -6.722 1.553 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.948 -8.513 3.360 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.538 -6.696 4.324 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.480 -5.510 3.531 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.449 -6.410 4.816 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.359 -7.485 5.668 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.026 -5.204 6.124 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.605 -4.495 5.847 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.769 -4.878 8.116 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.408 -6.401 7.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.753 -6.747 9.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.203 -7.388 7.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.416 -5.912 8.340 1.00 0.00 H new ATOM 233 N VAL A 18 -3.224 -7.838 2.623 1.00 0.00 N ATOM 234 CA VAL A 18 -4.546 -7.570 2.068 1.00 0.00 C ATOM 235 C VAL A 18 -5.381 -6.723 3.021 1.00 0.00 C ATOM 236 O VAL A 18 -5.114 -6.674 4.222 1.00 0.00 O ATOM 237 CB VAL A 18 -5.302 -8.877 1.764 1.00 0.00 C ATOM 238 CG1 VAL A 18 -4.843 -9.464 0.438 1.00 0.00 C ATOM 239 CG2 VAL A 18 -5.111 -9.878 2.894 1.00 0.00 C ATOM 0 H VAL A 18 -3.202 -8.582 3.320 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.394 -7.022 1.138 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.365 -8.651 1.685 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.388 -10.387 0.240 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.036 -8.750 -0.362 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.775 -9.677 0.484 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.652 -10.796 2.663 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.050 -10.101 3.007 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.494 -9.456 3.823 1.00 0.00 H new ATOM 249 N PHE A 19 -6.394 -6.055 2.478 1.00 0.00 N ATOM 250 CA PHE A 19 -7.269 -5.208 3.280 1.00 0.00 C ATOM 251 C PHE A 19 -8.728 -5.400 2.879 1.00 0.00 C ATOM 252 O PHE A 19 -9.035 -6.135 1.941 1.00 0.00 O ATOM 253 CB PHE A 19 -6.874 -3.738 3.124 1.00 0.00 C ATOM 254 CG PHE A 19 -5.435 -3.465 3.460 1.00 0.00 C ATOM 255 CD1 PHE A 19 -4.417 -3.992 2.682 1.00 0.00 C ATOM 256 CD2 PHE A 19 -5.102 -2.681 4.552 1.00 0.00 C ATOM 257 CE1 PHE A 19 -3.092 -3.743 2.989 1.00 0.00 C ATOM 258 CE2 PHE A 19 -3.779 -2.428 4.864 1.00 0.00 C ATOM 259 CZ PHE A 19 -2.773 -2.959 4.080 1.00 0.00 C ATOM 0 H PHE A 19 -6.629 -6.084 1.486 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.157 -5.498 4.325 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -7.065 -3.426 2.097 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.511 -3.129 3.766 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.661 -4.604 1.826 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.885 -2.262 5.167 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.307 -4.161 2.376 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.532 -1.816 5.719 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.739 -2.761 4.320 1.00 0.00 H new ATOM 269 N LYS A 20 -9.625 -4.733 3.597 1.00 0.00 N ATOM 270 CA LYS A 20 -11.053 -4.828 3.318 1.00 0.00 C ATOM 271 C LYS A 20 -11.509 -3.683 2.419 1.00 0.00 C ATOM 272 O LYS A 20 -12.196 -3.900 1.421 1.00 0.00 O ATOM 273 CB LYS A 20 -11.851 -4.813 4.624 1.00 0.00 C ATOM 274 CG LYS A 20 -11.541 -5.985 5.539 1.00 0.00 C ATOM 275 CD LYS A 20 -12.376 -7.205 5.186 1.00 0.00 C ATOM 276 CE LYS A 20 -11.904 -7.846 3.889 1.00 0.00 C ATOM 277 NZ LYS A 20 -12.174 -9.310 3.865 1.00 0.00 N ATOM 0 H LYS A 20 -9.388 -4.120 4.377 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.234 -5.769 2.799 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.645 -3.884 5.155 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.916 -4.817 4.390 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.482 -6.234 5.466 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -11.731 -5.700 6.574 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.319 -7.933 5.995 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.423 -6.916 5.091 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.404 -7.370 3.045 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -10.835 -7.672 3.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -11.838 -9.710 2.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.676 -9.768 4.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.196 -9.476 3.957 1.00 0.00 H new ATOM 291 N PHE A 21 -11.120 -2.464 2.778 1.00 0.00 N ATOM 292 CA PHE A 21 -11.488 -1.285 2.003 1.00 0.00 C ATOM 293 C PHE A 21 -10.257 -0.647 1.364 1.00 0.00 C ATOM 294 O PHE A 21 -9.179 -0.620 1.958 1.00 0.00 O ATOM 295 CB PHE A 21 -12.200 -0.264 2.894 1.00 0.00 C ATOM 296 CG PHE A 21 -13.567 -0.704 3.334 1.00 0.00 C ATOM 297 CD1 PHE A 21 -13.720 -1.778 4.196 1.00 0.00 C ATOM 298 CD2 PHE A 21 -14.700 -0.044 2.886 1.00 0.00 C ATOM 299 CE1 PHE A 21 -14.976 -2.185 4.604 1.00 0.00 C ATOM 300 CE2 PHE A 21 -15.958 -0.446 3.291 1.00 0.00 C ATOM 301 CZ PHE A 21 -16.097 -1.519 4.149 1.00 0.00 C ATOM 0 H PHE A 21 -10.550 -2.267 3.601 1.00 0.00 H new ATOM 0 HA PHE A 21 -12.166 -1.600 1.210 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -11.587 -0.073 3.775 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -12.287 0.679 2.355 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -12.847 -2.304 4.553 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -14.598 0.794 2.213 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -15.081 -3.023 5.278 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -16.833 0.079 2.937 1.00 0.00 H new ATOM 0 HZ PHE A 21 -17.080 -1.837 4.464 1.00 0.00 H new ATOM 311 N LYS A 22 -10.426 -0.136 0.149 1.00 0.00 N ATOM 312 CA LYS A 22 -9.331 0.502 -0.572 1.00 0.00 C ATOM 313 C LYS A 22 -8.569 1.462 0.335 1.00 0.00 C ATOM 314 O LYS A 22 -7.374 1.287 0.577 1.00 0.00 O ATOM 315 CB LYS A 22 -9.867 1.254 -1.792 1.00 0.00 C ATOM 316 CG LYS A 22 -8.807 2.059 -2.524 1.00 0.00 C ATOM 317 CD LYS A 22 -9.430 3.042 -3.501 1.00 0.00 C ATOM 318 CE LYS A 22 -8.370 3.879 -4.201 1.00 0.00 C ATOM 319 NZ LYS A 22 -8.057 5.124 -3.446 1.00 0.00 N ATOM 0 H LYS A 22 -11.311 -0.151 -0.357 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.645 -0.277 -0.905 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.310 0.538 -2.484 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.665 1.925 -1.473 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.196 2.600 -1.801 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.142 1.383 -3.061 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -10.014 2.498 -4.243 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -10.120 3.697 -2.969 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.462 3.289 -4.320 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.715 4.138 -5.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.084 5.423 -3.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.719 5.876 -3.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.150 4.944 -2.426 1.00 0.00 H new ATOM 333 N HIS A 23 -9.267 2.476 0.837 1.00 0.00 N ATOM 334 CA HIS A 23 -8.655 3.462 1.720 1.00 0.00 C ATOM 335 C HIS A 23 -7.752 2.786 2.748 1.00 0.00 C ATOM 336 O HIS A 23 -6.638 3.242 3.005 1.00 0.00 O ATOM 337 CB HIS A 23 -9.734 4.280 2.431 1.00 0.00 C ATOM 338 CG HIS A 23 -10.403 3.543 3.550 1.00 0.00 C ATOM 339 ND1 HIS A 23 -9.881 3.475 4.825 1.00 0.00 N ATOM 340 CD2 HIS A 23 -11.561 2.842 3.581 1.00 0.00 C ATOM 341 CE1 HIS A 23 -10.687 2.762 5.591 1.00 0.00 C ATOM 342 NE2 HIS A 23 -11.715 2.367 4.860 1.00 0.00 N ATOM 0 H HIS A 23 -10.256 2.636 0.647 1.00 0.00 H new ATOM 0 HA HIS A 23 -8.045 4.130 1.111 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -9.286 5.193 2.824 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -10.488 4.582 1.704 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -12.238 2.686 2.754 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -10.532 2.540 6.636 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -12.496 1.801 5.192 1.00 0.00 H new ATOM 350 N SER A 24 -8.241 1.698 3.333 1.00 0.00 N ATOM 351 CA SER A 24 -7.481 0.961 4.336 1.00 0.00 C ATOM 352 C SER A 24 -6.050 0.722 3.864 1.00 0.00 C ATOM 353 O SER A 24 -5.091 0.991 4.590 1.00 0.00 O ATOM 354 CB SER A 24 -8.160 -0.375 4.642 1.00 0.00 C ATOM 355 OG SER A 24 -7.913 -0.779 5.977 1.00 0.00 O ATOM 0 H SER A 24 -9.161 1.307 3.130 1.00 0.00 H new ATOM 0 HA SER A 24 -7.450 1.560 5.246 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.234 -0.286 4.478 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.795 -1.138 3.954 1.00 0.00 H new ATOM 0 HG SER A 24 -8.359 -1.635 6.148 1.00 0.00 H new ATOM 361 N LEU A 25 -5.913 0.214 2.645 1.00 0.00 N ATOM 362 CA LEU A 25 -4.599 -0.062 2.074 1.00 0.00 C ATOM 363 C LEU A 25 -3.884 1.232 1.701 1.00 0.00 C ATOM 364 O LEU A 25 -2.747 1.465 2.112 1.00 0.00 O ATOM 365 CB LEU A 25 -4.735 -0.957 0.841 1.00 0.00 C ATOM 366 CG LEU A 25 -3.532 -0.986 -0.103 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.334 -1.628 0.579 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.879 -1.728 -1.386 1.00 0.00 C ATOM 0 H LEU A 25 -6.696 -0.015 2.032 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.004 -0.579 2.827 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.933 -1.975 1.176 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.608 -0.632 0.275 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.271 0.041 -0.360 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.488 -1.640 -0.108 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.072 -1.055 1.468 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.583 -2.650 0.866 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.012 -1.739 -2.046 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.167 -2.752 -1.148 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.708 -1.225 -1.884 1.00 0.00 H new ATOM 380 N GLN A 26 -4.558 2.071 0.921 1.00 0.00 N ATOM 381 CA GLN A 26 -3.987 3.343 0.494 1.00 0.00 C ATOM 382 C GLN A 26 -3.310 4.055 1.661 1.00 0.00 C ATOM 383 O GLN A 26 -2.185 4.539 1.538 1.00 0.00 O ATOM 384 CB GLN A 26 -5.073 4.239 -0.105 1.00 0.00 C ATOM 385 CG GLN A 26 -5.738 3.648 -1.337 1.00 0.00 C ATOM 386 CD GLN A 26 -4.970 3.940 -2.611 1.00 0.00 C ATOM 387 OE1 GLN A 26 -4.556 3.025 -3.324 1.00 0.00 O ATOM 388 NE2 GLN A 26 -4.775 5.220 -2.905 1.00 0.00 N ATOM 0 H GLN A 26 -5.500 1.893 0.572 1.00 0.00 H new ATOM 0 HA GLN A 26 -3.235 3.137 -0.268 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.834 4.429 0.652 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.635 5.202 -0.366 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.831 2.569 -1.213 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.748 4.047 -1.427 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.135 5.946 -2.286 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.265 5.477 -3.750 1.00 0.00 H new ATOM 397 N ALA A 27 -4.003 4.115 2.793 1.00 0.00 N ATOM 398 CA ALA A 27 -3.469 4.766 3.983 1.00 0.00 C ATOM 399 C ALA A 27 -2.220 4.051 4.486 1.00 0.00 C ATOM 400 O ALA A 27 -1.268 4.687 4.941 1.00 0.00 O ATOM 401 CB ALA A 27 -4.526 4.819 5.076 1.00 0.00 C ATOM 0 H ALA A 27 -4.936 3.720 2.911 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.189 5.785 3.715 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.113 5.308 5.958 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.389 5.382 4.720 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.834 3.806 5.333 1.00 0.00 H new ATOM 407 N HIS A 28 -2.229 2.724 4.402 1.00 0.00 N ATOM 408 CA HIS A 28 -1.096 1.922 4.850 1.00 0.00 C ATOM 409 C HIS A 28 0.150 2.234 4.026 1.00 0.00 C ATOM 410 O HIS A 28 1.244 2.385 4.570 1.00 0.00 O ATOM 411 CB HIS A 28 -1.428 0.433 4.750 1.00 0.00 C ATOM 412 CG HIS A 28 -0.222 -0.440 4.582 1.00 0.00 C ATOM 413 ND1 HIS A 28 0.599 -0.798 5.630 1.00 0.00 N ATOM 414 CD2 HIS A 28 0.300 -1.027 3.480 1.00 0.00 C ATOM 415 CE1 HIS A 28 1.574 -1.567 5.180 1.00 0.00 C ATOM 416 NE2 HIS A 28 1.415 -1.722 3.877 1.00 0.00 N ATOM 0 H HIS A 28 -3.008 2.182 4.028 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.894 2.173 5.891 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.965 0.128 5.648 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.101 0.275 3.907 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.473 -0.513 6.601 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.089 -0.961 2.475 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.366 -1.996 5.775 1.00 0.00 H new ATOM 424 N LEU A 29 -0.024 2.330 2.713 1.00 0.00 N ATOM 425 CA LEU A 29 1.086 2.623 1.813 1.00 0.00 C ATOM 426 C LEU A 29 1.912 3.796 2.333 1.00 0.00 C ATOM 427 O LEU A 29 3.069 3.971 1.949 1.00 0.00 O ATOM 428 CB LEU A 29 0.563 2.935 0.410 1.00 0.00 C ATOM 429 CG LEU A 29 -0.478 1.965 -0.149 1.00 0.00 C ATOM 430 CD1 LEU A 29 -0.916 2.396 -1.540 1.00 0.00 C ATOM 431 CD2 LEU A 29 0.074 0.548 -0.177 1.00 0.00 C ATOM 0 H LEU A 29 -0.923 2.209 2.247 1.00 0.00 H new ATOM 0 HA LEU A 29 1.727 1.742 1.767 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.130 3.935 0.419 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.411 2.961 -0.275 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.350 1.981 0.505 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.657 1.694 -1.922 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.353 3.394 -1.491 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.053 2.410 -2.205 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.681 -0.129 -0.578 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.962 0.516 -0.808 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.337 0.240 0.835 1.00 0.00 H new ATOM 443 N ARG A 30 1.311 4.594 3.209 1.00 0.00 N ATOM 444 CA ARG A 30 1.992 5.749 3.782 1.00 0.00 C ATOM 445 C ARG A 30 3.313 5.338 4.425 1.00 0.00 C ATOM 446 O ARG A 30 4.345 5.971 4.204 1.00 0.00 O ATOM 447 CB ARG A 30 1.098 6.432 4.819 1.00 0.00 C ATOM 448 CG ARG A 30 -0.027 7.252 4.209 1.00 0.00 C ATOM 449 CD ARG A 30 -0.558 8.285 5.190 1.00 0.00 C ATOM 450 NE ARG A 30 0.242 9.507 5.186 1.00 0.00 N ATOM 451 CZ ARG A 30 0.138 10.451 4.257 1.00 0.00 C ATOM 452 NH1 ARG A 30 -0.729 10.314 3.263 1.00 0.00 N ATOM 453 NH2 ARG A 30 0.901 11.534 4.322 1.00 0.00 N ATOM 0 H ARG A 30 0.354 4.462 3.537 1.00 0.00 H new ATOM 0 HA ARG A 30 2.204 6.451 2.976 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.669 5.673 5.473 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.712 7.081 5.444 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.332 7.753 3.310 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.837 6.590 3.902 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.590 8.527 4.938 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.566 7.861 6.194 1.00 0.00 H new ATOM 0 HE ARG A 30 0.918 9.643 5.938 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.318 9.483 3.211 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.807 11.040 2.551 1.00 0.00 H new ATOM 0 HH21 ARG A 30 1.568 11.643 5.086 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.820 12.258 3.608 1.00 0.00 H new ATOM 467 N ILE A 31 3.272 4.275 5.221 1.00 0.00 N ATOM 468 CA ILE A 31 4.466 3.780 5.895 1.00 0.00 C ATOM 469 C ILE A 31 5.462 3.203 4.896 1.00 0.00 C ATOM 470 O ILE A 31 6.653 3.088 5.186 1.00 0.00 O ATOM 471 CB ILE A 31 4.117 2.700 6.937 1.00 0.00 C ATOM 472 CG1 ILE A 31 3.594 1.441 6.243 1.00 0.00 C ATOM 473 CG2 ILE A 31 3.090 3.231 7.926 1.00 0.00 C ATOM 474 CD1 ILE A 31 3.897 0.165 6.997 1.00 0.00 C ATOM 0 H ILE A 31 2.425 3.740 5.415 1.00 0.00 H new ATOM 0 HA ILE A 31 4.917 4.632 6.403 1.00 0.00 H new ATOM 0 HB ILE A 31 5.022 2.440 7.486 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.515 1.529 6.113 1.00 0.00 H new ATOM 0 HG13 ILE A 31 4.031 1.377 5.247 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.853 2.457 8.656 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.496 4.102 8.440 1.00 0.00 H new ATOM 0 HG23 ILE A 31 2.183 3.515 7.392 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.497 -0.687 6.447 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.976 0.053 7.104 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.437 0.208 7.984 1.00 0.00 H new ATOM 486 N HIS A 32 4.967 2.843 3.716 1.00 0.00 N ATOM 487 CA HIS A 32 5.815 2.279 2.671 1.00 0.00 C ATOM 488 C HIS A 32 6.579 3.379 1.940 1.00 0.00 C ATOM 489 O HIS A 32 7.781 3.259 1.698 1.00 0.00 O ATOM 490 CB HIS A 32 4.972 1.481 1.676 1.00 0.00 C ATOM 491 CG HIS A 32 4.808 0.040 2.051 1.00 0.00 C ATOM 492 ND1 HIS A 32 5.873 -0.800 2.294 1.00 0.00 N ATOM 493 CD2 HIS A 32 3.693 -0.708 2.225 1.00 0.00 C ATOM 494 CE1 HIS A 32 5.422 -2.003 2.600 1.00 0.00 C ATOM 495 NE2 HIS A 32 4.102 -1.974 2.566 1.00 0.00 N ATOM 0 H HIS A 32 3.984 2.932 3.459 1.00 0.00 H new ATOM 0 HA HIS A 32 6.536 1.611 3.143 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.987 1.941 1.595 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.434 1.541 0.691 1.00 0.00 H new ATOM 0 HD1 HIS A 32 6.857 -0.534 2.245 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.672 -0.372 2.116 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.029 -2.864 2.838 1.00 0.00 H new