USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 351 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 Single : A 10 THR OG1 : rot 180:sc= 0.0835 USER MOD Single : A 13 GLN : amide:sc= 0.474 K(o=0.47,f=-0.23) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc=-0.00276 X(o=-0.0028,f=-0.28) USER MOD Single : A 22 ASN : amide:sc= 0.682 K(o=0.68,f=-0.002) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.164 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.104 USER MOD Single : A 34 CYS SG : rot -52:sc= 1.32 USER MOD Single : A 43 THR OG1 : rot 128:sc= 1.26 USER MOD Single : A 46 GLN : amide:sc= -0.0261 X(o=-0.026,f=-0.2) USER MOD Single : A 47 THR OG1 : rot 80:sc= 1.15 USER MOD Single : A 48 GLN : amide:sc= -1.75 K(o=-1.8,f=-5!) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0489) USER MOD Single : A 53 GLN : amide:sc=-0.00149 X(o=-0.0015,f=0) USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 9 9.529 -2.159 -0.085 1.00 0.00 N ATOM 105 CA PRO A 9 9.270 -2.445 1.327 1.00 0.00 C ATOM 106 C PRO A 9 9.576 -3.897 1.680 1.00 0.00 C ATOM 107 O PRO A 9 9.114 -4.824 1.010 1.00 0.00 O ATOM 108 CB PRO A 9 7.772 -2.159 1.494 1.00 0.00 C ATOM 109 CG PRO A 9 7.398 -1.332 0.311 1.00 0.00 C ATOM 110 CD PRO A 9 8.304 -1.772 -0.801 1.00 0.00 C ATOM 0 HA PRO A 9 9.900 -1.845 1.984 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.196 -3.084 1.526 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.574 -1.627 2.425 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.352 -1.482 0.045 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.525 -0.270 0.521 1.00 0.00 H new ATOM 0 HD2 PRO A 9 7.882 -2.606 -1.361 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.489 -0.969 -1.515 1.00 0.00 H new ATOM 118 N THR A 10 10.376 -4.083 2.720 1.00 0.00 N ATOM 119 CA THR A 10 10.724 -5.411 3.201 1.00 0.00 C ATOM 120 C THR A 10 9.548 -6.030 3.943 1.00 0.00 C ATOM 121 O THR A 10 8.565 -5.343 4.213 1.00 0.00 O ATOM 122 CB THR A 10 11.933 -5.335 4.144 1.00 0.00 C ATOM 123 OG1 THR A 10 11.908 -4.087 4.858 1.00 0.00 O ATOM 124 CG2 THR A 10 13.227 -5.444 3.358 1.00 0.00 C ATOM 0 H THR A 10 10.800 -3.322 3.251 1.00 0.00 H new ATOM 0 HA THR A 10 10.974 -6.031 2.340 1.00 0.00 H new ATOM 0 HB THR A 10 11.880 -6.164 4.850 1.00 0.00 H new ATOM 0 HG1 THR A 10 12.679 -4.040 5.461 1.00 0.00 H new ATOM 0 HG21 THR A 10 14.074 -5.388 4.042 1.00 0.00 H new ATOM 0 HG22 THR A 10 13.251 -6.396 2.827 1.00 0.00 H new ATOM 0 HG23 THR A 10 13.286 -4.626 2.640 1.00 0.00 H new ATOM 132 N GLU A 11 9.654 -7.315 4.275 1.00 0.00 N ATOM 133 CA GLU A 11 8.612 -8.010 5.027 1.00 0.00 C ATOM 134 C GLU A 11 8.246 -7.224 6.280 1.00 0.00 C ATOM 135 O GLU A 11 7.069 -7.045 6.597 1.00 0.00 O ATOM 136 CB GLU A 11 9.093 -9.405 5.413 1.00 0.00 C ATOM 137 CG GLU A 11 8.011 -10.466 5.347 1.00 0.00 C ATOM 138 CD GLU A 11 8.368 -11.701 6.147 1.00 0.00 C ATOM 139 OE1 GLU A 11 9.259 -12.461 5.710 1.00 0.00 O ATOM 140 OE2 GLU A 11 7.763 -11.917 7.220 1.00 0.00 O ATOM 0 H GLU A 11 10.455 -7.898 4.034 1.00 0.00 H new ATOM 0 HA GLU A 11 7.727 -8.096 4.397 1.00 0.00 H new ATOM 0 HB2 GLU A 11 9.911 -9.692 4.753 1.00 0.00 H new ATOM 0 HB3 GLU A 11 9.496 -9.373 6.425 1.00 0.00 H new ATOM 0 HG2 GLU A 11 7.075 -10.051 5.721 1.00 0.00 H new ATOM 0 HG3 GLU A 11 7.842 -10.746 4.307 1.00 0.00 H new ATOM 147 N ASP A 12 9.277 -6.741 6.963 1.00 0.00 N ATOM 148 CA ASP A 12 9.117 -5.907 8.150 1.00 0.00 C ATOM 149 C ASP A 12 8.180 -4.732 7.875 1.00 0.00 C ATOM 150 O ASP A 12 7.209 -4.507 8.599 1.00 0.00 O ATOM 151 CB ASP A 12 10.486 -5.380 8.590 1.00 0.00 C ATOM 152 CG ASP A 12 10.567 -5.108 10.076 1.00 0.00 C ATOM 153 OD1 ASP A 12 9.656 -4.453 10.618 1.00 0.00 O ATOM 154 OD2 ASP A 12 11.551 -5.539 10.708 1.00 0.00 O ATOM 0 H ASP A 12 10.249 -6.916 6.710 1.00 0.00 H new ATOM 0 HA ASP A 12 8.679 -6.515 8.942 1.00 0.00 H new ATOM 0 HB2 ASP A 12 11.253 -6.105 8.317 1.00 0.00 H new ATOM 0 HB3 ASP A 12 10.707 -4.462 8.046 1.00 0.00 H new ATOM 159 N GLN A 13 8.470 -4.003 6.806 1.00 0.00 N ATOM 160 CA GLN A 13 7.708 -2.810 6.457 1.00 0.00 C ATOM 161 C GLN A 13 6.337 -3.180 5.921 1.00 0.00 C ATOM 162 O GLN A 13 5.354 -2.482 6.161 1.00 0.00 O ATOM 163 CB GLN A 13 8.467 -1.979 5.423 1.00 0.00 C ATOM 164 CG GLN A 13 9.734 -1.352 5.975 1.00 0.00 C ATOM 165 CD GLN A 13 9.478 -0.516 7.214 1.00 0.00 C ATOM 166 OE1 GLN A 13 10.165 -0.657 8.224 1.00 0.00 O ATOM 167 NE2 GLN A 13 8.490 0.362 7.142 1.00 0.00 N ATOM 0 H GLN A 13 9.231 -4.218 6.162 1.00 0.00 H new ATOM 0 HA GLN A 13 7.575 -2.217 7.362 1.00 0.00 H new ATOM 0 HB2 GLN A 13 8.723 -2.613 4.574 1.00 0.00 H new ATOM 0 HB3 GLN A 13 7.813 -1.192 5.048 1.00 0.00 H new ATOM 0 HG2 GLN A 13 10.450 -2.138 6.213 1.00 0.00 H new ATOM 0 HG3 GLN A 13 10.190 -0.727 5.207 1.00 0.00 H new ATOM 0 HE21 GLN A 13 7.945 0.447 6.284 1.00 0.00 H new ATOM 0 HE22 GLN A 13 8.274 0.954 7.944 1.00 0.00 H new ATOM 176 N VAL A 14 6.283 -4.287 5.198 1.00 0.00 N ATOM 177 CA VAL A 14 5.049 -4.763 4.600 1.00 0.00 C ATOM 178 C VAL A 14 4.036 -5.117 5.683 1.00 0.00 C ATOM 179 O VAL A 14 2.836 -4.989 5.481 1.00 0.00 O ATOM 180 CB VAL A 14 5.318 -5.984 3.692 1.00 0.00 C ATOM 181 CG1 VAL A 14 4.035 -6.732 3.350 1.00 0.00 C ATOM 182 CG2 VAL A 14 6.028 -5.544 2.421 1.00 0.00 C ATOM 0 H VAL A 14 7.092 -4.879 5.010 1.00 0.00 H new ATOM 0 HA VAL A 14 4.635 -3.964 3.985 1.00 0.00 H new ATOM 0 HB VAL A 14 5.959 -6.671 4.244 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.269 -7.583 2.710 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.565 -7.086 4.267 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.352 -6.063 2.827 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.213 -6.412 1.788 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.404 -4.830 1.884 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.977 -5.074 2.679 1.00 0.00 H new ATOM 192 N GLU A 15 4.528 -5.528 6.844 1.00 0.00 N ATOM 193 CA GLU A 15 3.650 -5.843 7.963 1.00 0.00 C ATOM 194 C GLU A 15 2.955 -4.580 8.463 1.00 0.00 C ATOM 195 O GLU A 15 1.746 -4.573 8.701 1.00 0.00 O ATOM 196 CB GLU A 15 4.441 -6.502 9.090 1.00 0.00 C ATOM 197 CG GLU A 15 4.809 -7.945 8.796 1.00 0.00 C ATOM 198 CD GLU A 15 4.925 -8.796 10.043 1.00 0.00 C ATOM 199 OE1 GLU A 15 4.723 -8.267 11.156 1.00 0.00 O ATOM 200 OE2 GLU A 15 5.231 -10.001 9.919 1.00 0.00 O ATOM 0 H GLU A 15 5.522 -5.650 7.035 1.00 0.00 H new ATOM 0 HA GLU A 15 2.888 -6.544 7.622 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.352 -5.930 9.269 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.855 -6.463 10.008 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.057 -8.378 8.137 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.756 -7.969 8.258 1.00 0.00 H new ATOM 207 N ILE A 16 3.727 -3.505 8.588 1.00 0.00 N ATOM 208 CA ILE A 16 3.195 -2.204 8.984 1.00 0.00 C ATOM 209 C ILE A 16 2.263 -1.669 7.897 1.00 0.00 C ATOM 210 O ILE A 16 1.272 -0.989 8.171 1.00 0.00 O ATOM 211 CB ILE A 16 4.347 -1.199 9.225 1.00 0.00 C ATOM 212 CG1 ILE A 16 5.351 -1.769 10.232 1.00 0.00 C ATOM 213 CG2 ILE A 16 3.818 0.145 9.705 1.00 0.00 C ATOM 214 CD1 ILE A 16 6.770 -1.295 10.007 1.00 0.00 C ATOM 0 H ILE A 16 4.733 -3.510 8.419 1.00 0.00 H new ATOM 0 HA ILE A 16 2.635 -2.326 9.911 1.00 0.00 H new ATOM 0 HB ILE A 16 4.855 -1.038 8.274 1.00 0.00 H new ATOM 0 HG12 ILE A 16 5.040 -1.492 11.239 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.328 -2.857 10.179 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.652 0.828 9.865 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.147 0.561 8.954 1.00 0.00 H new ATOM 0 HG23 ILE A 16 3.276 0.009 10.641 1.00 0.00 H new ATOM 0 HD11 ILE A 16 7.425 -1.739 10.757 1.00 0.00 H new ATOM 0 HD12 ILE A 16 7.101 -1.595 9.013 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.808 -0.209 10.089 1.00 0.00 H new ATOM 226 N LEU A 17 2.600 -1.995 6.660 1.00 0.00 N ATOM 227 CA LEU A 17 1.837 -1.562 5.499 1.00 0.00 C ATOM 228 C LEU A 17 0.513 -2.313 5.386 1.00 0.00 C ATOM 229 O LEU A 17 -0.543 -1.704 5.210 1.00 0.00 O ATOM 230 CB LEU A 17 2.668 -1.790 4.235 1.00 0.00 C ATOM 231 CG LEU A 17 3.170 -0.526 3.539 1.00 0.00 C ATOM 232 CD1 LEU A 17 3.185 0.652 4.496 1.00 0.00 C ATOM 233 CD2 LEU A 17 4.554 -0.754 2.958 1.00 0.00 C ATOM 0 H LEU A 17 3.412 -2.569 6.431 1.00 0.00 H new ATOM 0 HA LEU A 17 1.611 -0.502 5.615 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.528 -2.407 4.494 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.069 -2.360 3.525 1.00 0.00 H new ATOM 0 HG LEU A 17 2.484 -0.293 2.725 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.546 1.539 3.976 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.176 0.834 4.865 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.844 0.430 5.336 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.896 0.156 2.466 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.246 -1.016 3.758 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.515 -1.566 2.232 1.00 0.00 H new ATOM 245 N GLU A 18 0.588 -3.634 5.492 1.00 0.00 N ATOM 246 CA GLU A 18 -0.578 -4.505 5.367 1.00 0.00 C ATOM 247 C GLU A 18 -1.649 -4.143 6.386 1.00 0.00 C ATOM 248 O GLU A 18 -2.837 -4.080 6.055 1.00 0.00 O ATOM 249 CB GLU A 18 -0.163 -5.967 5.541 1.00 0.00 C ATOM 250 CG GLU A 18 -1.222 -6.956 5.089 1.00 0.00 C ATOM 251 CD GLU A 18 -0.688 -7.978 4.109 1.00 0.00 C ATOM 252 OE1 GLU A 18 0.234 -8.736 4.473 1.00 0.00 O ATOM 253 OE2 GLU A 18 -1.202 -8.042 2.974 1.00 0.00 O ATOM 0 H GLU A 18 1.460 -4.134 5.667 1.00 0.00 H new ATOM 0 HA GLU A 18 -0.998 -4.366 4.371 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.753 -6.146 4.978 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.067 -6.148 6.591 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.627 -7.471 5.960 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -2.047 -6.413 4.628 1.00 0.00 H new ATOM 260 N TYR A 19 -1.231 -3.905 7.625 1.00 0.00 N ATOM 261 CA TYR A 19 -2.160 -3.499 8.665 1.00 0.00 C ATOM 262 C TYR A 19 -2.808 -2.173 8.287 1.00 0.00 C ATOM 263 O TYR A 19 -4.005 -1.994 8.461 1.00 0.00 O ATOM 264 CB TYR A 19 -1.446 -3.402 10.028 1.00 0.00 C ATOM 265 CG TYR A 19 -1.630 -2.079 10.751 1.00 0.00 C ATOM 266 CD1 TYR A 19 -2.813 -1.780 11.426 1.00 0.00 C ATOM 267 CD2 TYR A 19 -0.623 -1.124 10.752 1.00 0.00 C ATOM 268 CE1 TYR A 19 -2.982 -0.566 12.068 1.00 0.00 C ATOM 269 CE2 TYR A 19 -0.783 0.087 11.394 1.00 0.00 C ATOM 270 CZ TYR A 19 -1.963 0.363 12.051 1.00 0.00 C ATOM 271 OH TYR A 19 -2.123 1.577 12.682 1.00 0.00 O ATOM 0 H TYR A 19 -0.261 -3.986 7.929 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.942 -4.253 8.757 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.809 -4.204 10.670 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.380 -3.572 9.877 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.610 -2.508 11.448 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.305 -1.333 10.240 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.907 -0.347 12.580 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.014 0.816 11.382 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.309 2.112 12.574 1.00 0.00 H new ATOM 281 N ASN A 20 -2.014 -1.267 7.731 1.00 0.00 N ATOM 282 CA ASN A 20 -2.487 0.075 7.419 1.00 0.00 C ATOM 283 C ASN A 20 -3.478 0.068 6.261 1.00 0.00 C ATOM 284 O ASN A 20 -4.613 0.508 6.411 1.00 0.00 O ATOM 285 CB ASN A 20 -1.309 0.992 7.088 1.00 0.00 C ATOM 286 CG ASN A 20 -1.152 2.118 8.087 1.00 0.00 C ATOM 287 OD1 ASN A 20 -1.983 3.020 8.161 1.00 0.00 O ATOM 288 ND2 ASN A 20 -0.083 2.074 8.866 1.00 0.00 N ATOM 0 H ASN A 20 -1.038 -1.438 7.487 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.002 0.453 8.302 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.392 0.404 7.061 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.448 1.411 6.092 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.074 2.806 9.559 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.584 1.308 8.774 1.00 0.00 H new ATOM 295 N PHE A 21 -3.051 -0.460 5.120 1.00 0.00 N ATOM 296 CA PHE A 21 -3.842 -0.410 3.888 1.00 0.00 C ATOM 297 C PHE A 21 -5.244 -1.001 4.082 1.00 0.00 C ATOM 298 O PHE A 21 -6.221 -0.498 3.528 1.00 0.00 O ATOM 299 CB PHE A 21 -3.075 -1.138 2.774 1.00 0.00 C ATOM 300 CG PHE A 21 -3.854 -1.415 1.513 1.00 0.00 C ATOM 301 CD1 PHE A 21 -4.643 -2.553 1.386 1.00 0.00 C ATOM 302 CD2 PHE A 21 -3.775 -0.544 0.439 1.00 0.00 C ATOM 303 CE1 PHE A 21 -5.342 -2.803 0.216 1.00 0.00 C ATOM 304 CE2 PHE A 21 -4.467 -0.793 -0.729 1.00 0.00 C ATOM 305 CZ PHE A 21 -5.251 -1.921 -0.843 1.00 0.00 C ATOM 0 H PHE A 21 -2.153 -0.933 5.019 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.988 0.633 3.605 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -2.199 -0.544 2.514 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -2.711 -2.086 3.169 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -4.712 -3.250 2.208 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -3.163 0.343 0.517 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -5.957 -3.687 0.132 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.394 -0.102 -1.556 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.792 -2.114 -1.757 1.00 0.00 H new ATOM 315 N ASN A 22 -5.348 -2.057 4.877 1.00 0.00 N ATOM 316 CA ASN A 22 -6.641 -2.697 5.116 1.00 0.00 C ATOM 317 C ASN A 22 -7.397 -2.036 6.275 1.00 0.00 C ATOM 318 O ASN A 22 -8.567 -2.342 6.518 1.00 0.00 O ATOM 319 CB ASN A 22 -6.453 -4.201 5.366 1.00 0.00 C ATOM 320 CG ASN A 22 -6.494 -4.588 6.834 1.00 0.00 C ATOM 321 OD1 ASN A 22 -7.534 -4.988 7.357 1.00 0.00 O ATOM 322 ND2 ASN A 22 -5.357 -4.495 7.501 1.00 0.00 N ATOM 0 H ASN A 22 -4.563 -2.488 5.365 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.250 -2.566 4.221 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.231 -4.748 4.834 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -5.498 -4.513 4.944 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -5.320 -4.760 8.485 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.516 -4.159 7.031 1.00 0.00 H new ATOM 329 N LYS A 23 -6.741 -1.116 6.968 1.00 0.00 N ATOM 330 CA LYS A 23 -7.329 -0.479 8.140 1.00 0.00 C ATOM 331 C LYS A 23 -7.883 0.907 7.809 1.00 0.00 C ATOM 332 O LYS A 23 -9.066 1.170 8.023 1.00 0.00 O ATOM 333 CB LYS A 23 -6.288 -0.381 9.262 1.00 0.00 C ATOM 334 CG LYS A 23 -6.640 0.608 10.361 1.00 0.00 C ATOM 335 CD LYS A 23 -7.103 -0.097 11.624 1.00 0.00 C ATOM 336 CE LYS A 23 -8.611 -0.009 11.782 1.00 0.00 C ATOM 337 NZ LYS A 23 -9.044 1.338 12.237 1.00 0.00 N ATOM 0 H LYS A 23 -5.801 -0.793 6.740 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.162 -1.097 8.475 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.157 -1.368 9.706 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.329 -0.097 8.828 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.771 1.226 10.587 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -7.425 1.278 10.010 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.799 -1.143 11.592 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.617 0.350 12.492 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.090 -0.242 10.831 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -8.945 -0.759 12.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -10.079 1.356 12.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.608 1.551 13.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -8.748 2.051 11.541 1.00 0.00 H new ATOM 351 N VAL A 24 -7.030 1.788 7.290 1.00 0.00 N ATOM 352 CA VAL A 24 -7.432 3.165 7.020 1.00 0.00 C ATOM 353 C VAL A 24 -8.316 3.246 5.778 1.00 0.00 C ATOM 354 O VAL A 24 -9.483 3.641 5.863 1.00 0.00 O ATOM 355 CB VAL A 24 -6.210 4.121 6.874 1.00 0.00 C ATOM 356 CG1 VAL A 24 -5.009 3.417 6.266 1.00 0.00 C ATOM 357 CG2 VAL A 24 -6.562 5.355 6.053 1.00 0.00 C ATOM 0 H VAL A 24 -6.062 1.574 7.050 1.00 0.00 H new ATOM 0 HA VAL A 24 -8.007 3.496 7.885 1.00 0.00 H new ATOM 0 HB VAL A 24 -5.942 4.439 7.882 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -4.180 4.119 6.182 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -4.715 2.583 6.903 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.269 3.043 5.276 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -5.687 6.000 5.971 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -6.882 5.050 5.057 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -7.369 5.900 6.543 1.00 0.00 H new ATOM 447 N PRO A 30 -3.225 11.506 0.238 1.00 0.00 N ATOM 448 CA PRO A 30 -2.179 12.422 0.709 1.00 0.00 C ATOM 449 C PRO A 30 -2.060 12.431 2.232 1.00 0.00 C ATOM 450 O PRO A 30 -0.958 12.407 2.787 1.00 0.00 O ATOM 451 CB PRO A 30 -2.658 13.789 0.215 1.00 0.00 C ATOM 452 CG PRO A 30 -3.537 13.495 -0.947 1.00 0.00 C ATOM 453 CD PRO A 30 -4.193 12.179 -0.647 1.00 0.00 C ATOM 0 HA PRO A 30 -1.193 12.136 0.342 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -3.201 14.322 0.995 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.818 14.420 -0.076 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -4.281 14.280 -1.082 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -2.959 13.442 -1.870 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -5.158 12.314 -0.158 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -4.374 11.604 -1.555 1.00 0.00 H new ATOM 461 N THR A 31 -3.207 12.453 2.895 1.00 0.00 N ATOM 462 CA THR A 31 -3.269 12.486 4.346 1.00 0.00 C ATOM 463 C THR A 31 -2.616 11.250 4.966 1.00 0.00 C ATOM 464 O THR A 31 -1.832 11.357 5.911 1.00 0.00 O ATOM 465 CB THR A 31 -4.732 12.588 4.805 1.00 0.00 C ATOM 466 OG1 THR A 31 -5.587 12.702 3.653 1.00 0.00 O ATOM 467 CG2 THR A 31 -4.931 13.790 5.716 1.00 0.00 C ATOM 0 H THR A 31 -4.120 12.448 2.441 1.00 0.00 H new ATOM 0 HA THR A 31 -2.716 13.362 4.684 1.00 0.00 H new ATOM 0 HB THR A 31 -4.986 11.688 5.366 1.00 0.00 H new ATOM 0 HG1 THR A 31 -6.521 12.765 3.944 1.00 0.00 H new ATOM 0 HG21 THR A 31 -5.974 13.841 6.028 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.294 13.690 6.595 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.668 14.701 5.179 1.00 0.00 H new ATOM 475 N THR A 32 -2.929 10.081 4.418 1.00 0.00 N ATOM 476 CA THR A 32 -2.373 8.834 4.916 1.00 0.00 C ATOM 477 C THR A 32 -0.870 8.768 4.681 1.00 0.00 C ATOM 478 O THR A 32 -0.100 8.479 5.597 1.00 0.00 O ATOM 479 CB THR A 32 -3.027 7.627 4.228 1.00 0.00 C ATOM 480 OG1 THR A 32 -4.226 8.040 3.558 1.00 0.00 O ATOM 481 CG2 THR A 32 -3.341 6.538 5.240 1.00 0.00 C ATOM 0 H THR A 32 -3.566 9.974 3.628 1.00 0.00 H new ATOM 0 HA THR A 32 -2.575 8.802 5.987 1.00 0.00 H new ATOM 0 HB THR A 32 -2.329 7.222 3.495 1.00 0.00 H new ATOM 0 HG1 THR A 32 -4.638 7.267 3.119 1.00 0.00 H new ATOM 0 HG21 THR A 32 -3.804 5.692 4.732 1.00 0.00 H new ATOM 0 HG22 THR A 32 -2.419 6.212 5.722 1.00 0.00 H new ATOM 0 HG23 THR A 32 -4.026 6.928 5.993 1.00 0.00 H new ATOM 489 N LEU A 33 -0.469 9.068 3.450 1.00 0.00 N ATOM 490 CA LEU A 33 0.912 8.892 3.019 1.00 0.00 C ATOM 491 C LEU A 33 1.891 9.640 3.916 1.00 0.00 C ATOM 492 O LEU A 33 2.835 9.050 4.432 1.00 0.00 O ATOM 493 CB LEU A 33 1.073 9.343 1.565 1.00 0.00 C ATOM 494 CG LEU A 33 1.184 8.208 0.543 1.00 0.00 C ATOM 495 CD1 LEU A 33 2.253 7.213 0.961 1.00 0.00 C ATOM 496 CD2 LEU A 33 -0.156 7.508 0.372 1.00 0.00 C ATOM 0 H LEU A 33 -1.088 9.437 2.728 1.00 0.00 H new ATOM 0 HA LEU A 33 1.146 7.830 3.096 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.222 9.969 1.298 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.964 9.967 1.491 1.00 0.00 H new ATOM 0 HG LEU A 33 1.472 8.640 -0.416 1.00 0.00 H new ATOM 0 HD11 LEU A 33 2.316 6.415 0.222 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.215 7.720 1.030 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.996 6.789 1.932 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.056 6.705 -0.358 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.474 7.092 1.328 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -0.899 8.225 0.023 1.00 0.00 H new ATOM 508 N CYS A 34 1.653 10.926 4.123 1.00 0.00 N ATOM 509 CA CYS A 34 2.554 11.744 4.924 1.00 0.00 C ATOM 510 C CYS A 34 2.665 11.225 6.360 1.00 0.00 C ATOM 511 O CYS A 34 3.755 11.176 6.932 1.00 0.00 O ATOM 512 CB CYS A 34 2.074 13.193 4.937 1.00 0.00 C ATOM 513 SG CYS A 34 1.873 13.919 3.293 1.00 0.00 S ATOM 0 H CYS A 34 0.846 11.426 3.749 1.00 0.00 H new ATOM 0 HA CYS A 34 3.543 11.688 4.468 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.121 13.244 5.464 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.784 13.795 5.504 1.00 0.00 H new ATOM 0 HG CYS A 34 2.968 13.758 2.611 1.00 0.00 H new ATOM 519 N LEU A 35 1.537 10.828 6.935 1.00 0.00 N ATOM 520 CA LEU A 35 1.491 10.451 8.341 1.00 0.00 C ATOM 521 C LEU A 35 2.049 9.048 8.586 1.00 0.00 C ATOM 522 O LEU A 35 2.904 8.858 9.454 1.00 0.00 O ATOM 523 CB LEU A 35 0.053 10.542 8.864 1.00 0.00 C ATOM 524 CG LEU A 35 -0.345 11.909 9.427 1.00 0.00 C ATOM 525 CD1 LEU A 35 -1.781 11.879 9.927 1.00 0.00 C ATOM 526 CD2 LEU A 35 0.604 12.323 10.543 1.00 0.00 C ATOM 0 H LEU A 35 0.643 10.759 6.450 1.00 0.00 H new ATOM 0 HA LEU A 35 2.125 11.152 8.884 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -0.629 10.287 8.053 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.083 9.792 9.643 1.00 0.00 H new ATOM 0 HG LEU A 35 -0.275 12.647 8.628 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -2.049 12.858 10.324 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -2.448 11.627 9.103 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.877 11.130 10.713 1.00 0.00 H new ATOM 0 HD21 LEU A 35 0.306 13.297 10.931 1.00 0.00 H new ATOM 0 HD22 LEU A 35 0.566 11.586 11.345 1.00 0.00 H new ATOM 0 HD23 LEU A 35 1.620 12.383 10.153 1.00 0.00 H new ATOM 538 N ILE A 36 1.579 8.071 7.820 1.00 0.00 N ATOM 539 CA ILE A 36 1.902 6.677 8.101 1.00 0.00 C ATOM 540 C ILE A 36 3.283 6.285 7.578 1.00 0.00 C ATOM 541 O ILE A 36 3.965 5.466 8.192 1.00 0.00 O ATOM 542 CB ILE A 36 0.833 5.706 7.543 1.00 0.00 C ATOM 543 CG1 ILE A 36 0.929 5.591 6.021 1.00 0.00 C ATOM 544 CG2 ILE A 36 -0.562 6.159 7.954 1.00 0.00 C ATOM 545 CD1 ILE A 36 0.785 4.176 5.514 1.00 0.00 C ATOM 0 H ILE A 36 0.979 8.215 7.008 1.00 0.00 H new ATOM 0 HA ILE A 36 1.912 6.589 9.187 1.00 0.00 H new ATOM 0 HB ILE A 36 1.022 4.720 7.967 1.00 0.00 H new ATOM 0 HG12 ILE A 36 0.156 6.211 5.568 1.00 0.00 H new ATOM 0 HG13 ILE A 36 1.889 5.990 5.694 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -1.302 5.466 7.554 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -0.633 6.178 9.042 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -0.751 7.158 7.561 1.00 0.00 H new ATOM 0 HD11 ILE A 36 0.863 4.169 4.427 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.574 3.555 5.938 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -0.187 3.780 5.810 1.00 0.00 H new ATOM 557 N ALA A 37 3.707 6.874 6.462 1.00 0.00 N ATOM 558 CA ALA A 37 4.996 6.523 5.870 1.00 0.00 C ATOM 559 C ALA A 37 6.137 6.893 6.803 1.00 0.00 C ATOM 560 O ALA A 37 7.000 6.065 7.103 1.00 0.00 O ATOM 561 CB ALA A 37 5.177 7.202 4.524 1.00 0.00 C ATOM 0 H ALA A 37 3.184 7.588 5.954 1.00 0.00 H new ATOM 0 HA ALA A 37 5.010 5.444 5.716 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.144 6.925 4.104 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.383 6.886 3.847 1.00 0.00 H new ATOM 0 HB3 ALA A 37 5.134 8.283 4.653 1.00 0.00 H new ATOM 567 N ALA A 38 6.118 8.133 7.278 1.00 0.00 N ATOM 568 CA ALA A 38 7.155 8.628 8.167 1.00 0.00 C ATOM 569 C ALA A 38 7.249 7.776 9.426 1.00 0.00 C ATOM 570 O ALA A 38 8.341 7.382 9.837 1.00 0.00 O ATOM 571 CB ALA A 38 6.890 10.083 8.523 1.00 0.00 C ATOM 0 H ALA A 38 5.391 8.814 7.059 1.00 0.00 H new ATOM 0 HA ALA A 38 8.111 8.563 7.648 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.674 10.443 9.190 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.882 10.684 7.614 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.924 10.166 9.021 1.00 0.00 H new ATOM 577 N GLU A 39 6.100 7.461 10.015 1.00 0.00 N ATOM 578 CA GLU A 39 6.060 6.682 11.247 1.00 0.00 C ATOM 579 C GLU A 39 6.513 5.239 11.006 1.00 0.00 C ATOM 580 O GLU A 39 7.155 4.632 11.864 1.00 0.00 O ATOM 581 CB GLU A 39 4.654 6.726 11.863 1.00 0.00 C ATOM 582 CG GLU A 39 3.795 5.503 11.580 1.00 0.00 C ATOM 583 CD GLU A 39 2.687 5.328 12.590 1.00 0.00 C ATOM 584 OE1 GLU A 39 2.105 6.342 13.023 1.00 0.00 O ATOM 585 OE2 GLU A 39 2.385 4.174 12.951 1.00 0.00 O ATOM 0 H GLU A 39 5.184 7.733 9.659 1.00 0.00 H new ATOM 0 HA GLU A 39 6.758 7.129 11.955 1.00 0.00 H new ATOM 0 HB2 GLU A 39 4.749 6.844 12.942 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.137 7.610 11.490 1.00 0.00 H new ATOM 0 HG2 GLU A 39 3.363 5.589 10.583 1.00 0.00 H new ATOM 0 HG3 GLU A 39 4.425 4.613 11.579 1.00 0.00 H new ATOM 592 N ALA A 40 6.203 4.704 9.828 1.00 0.00 N ATOM 593 CA ALA A 40 6.581 3.336 9.489 1.00 0.00 C ATOM 594 C ALA A 40 8.077 3.239 9.228 1.00 0.00 C ATOM 595 O ALA A 40 8.668 2.167 9.348 1.00 0.00 O ATOM 596 CB ALA A 40 5.796 2.843 8.280 1.00 0.00 C ATOM 0 H ALA A 40 5.693 5.196 9.094 1.00 0.00 H new ATOM 0 HA ALA A 40 6.339 2.698 10.339 1.00 0.00 H new ATOM 0 HB1 ALA A 40 6.094 1.821 8.045 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.730 2.868 8.504 1.00 0.00 H new ATOM 0 HB3 ALA A 40 6.002 3.487 7.425 1.00 0.00 H new ATOM 602 N GLY A 41 8.684 4.367 8.893 1.00 0.00 N ATOM 603 CA GLY A 41 10.105 4.393 8.610 1.00 0.00 C ATOM 604 C GLY A 41 10.384 4.367 7.122 1.00 0.00 C ATOM 605 O GLY A 41 11.465 3.968 6.689 1.00 0.00 O ATOM 0 H GLY A 41 8.216 5.270 8.812 1.00 0.00 H new ATOM 0 HA2 GLY A 41 10.546 5.289 9.047 1.00 0.00 H new ATOM 0 HA3 GLY A 41 10.586 3.538 9.085 1.00 0.00 H new ATOM 609 N LEU A 42 9.405 4.793 6.339 1.00 0.00 N ATOM 610 CA LEU A 42 9.538 4.828 4.892 1.00 0.00 C ATOM 611 C LEU A 42 9.229 6.224 4.373 1.00 0.00 C ATOM 612 O LEU A 42 8.972 7.142 5.154 1.00 0.00 O ATOM 613 CB LEU A 42 8.597 3.806 4.244 1.00 0.00 C ATOM 614 CG LEU A 42 9.121 2.369 4.213 1.00 0.00 C ATOM 615 CD1 LEU A 42 8.079 1.437 3.617 1.00 0.00 C ATOM 616 CD2 LEU A 42 10.422 2.291 3.429 1.00 0.00 C ATOM 0 H LEU A 42 8.504 5.121 6.685 1.00 0.00 H new ATOM 0 HA LEU A 42 10.565 4.572 4.630 1.00 0.00 H new ATOM 0 HB2 LEU A 42 7.648 3.819 4.780 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.390 4.123 3.222 1.00 0.00 H new ATOM 0 HG LEU A 42 9.320 2.052 5.237 1.00 0.00 H new ATOM 0 HD11 LEU A 42 8.468 0.419 3.602 1.00 0.00 H new ATOM 0 HD12 LEU A 42 7.173 1.471 4.221 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.849 1.752 2.599 1.00 0.00 H new ATOM 0 HD21 LEU A 42 10.779 1.261 3.418 1.00 0.00 H new ATOM 0 HD22 LEU A 42 10.251 2.627 2.406 1.00 0.00 H new ATOM 0 HD23 LEU A 42 11.170 2.929 3.900 1.00 0.00 H new ATOM 628 N THR A 43 9.262 6.387 3.063 1.00 0.00 N ATOM 629 CA THR A 43 8.925 7.657 2.454 1.00 0.00 C ATOM 630 C THR A 43 7.647 7.523 1.628 1.00 0.00 C ATOM 631 O THR A 43 7.175 6.408 1.380 1.00 0.00 O ATOM 632 CB THR A 43 10.074 8.175 1.573 1.00 0.00 C ATOM 633 OG1 THR A 43 10.508 7.148 0.672 1.00 0.00 O ATOM 634 CG2 THR A 43 11.247 8.632 2.428 1.00 0.00 C ATOM 0 H THR A 43 9.519 5.654 2.402 1.00 0.00 H new ATOM 0 HA THR A 43 8.760 8.380 3.253 1.00 0.00 H new ATOM 0 HB THR A 43 9.705 9.026 1.001 1.00 0.00 H new ATOM 0 HG1 THR A 43 10.506 7.495 -0.245 1.00 0.00 H new ATOM 0 HG21 THR A 43 12.048 8.994 1.783 1.00 0.00 H new ATOM 0 HG22 THR A 43 10.923 9.435 3.091 1.00 0.00 H new ATOM 0 HG23 THR A 43 11.611 7.795 3.023 1.00 0.00 H new ATOM 642 N GLU A 44 7.092 8.654 1.213 1.00 0.00 N ATOM 643 CA GLU A 44 5.814 8.673 0.507 1.00 0.00 C ATOM 644 C GLU A 44 5.869 7.877 -0.792 1.00 0.00 C ATOM 645 O GLU A 44 4.980 7.078 -1.068 1.00 0.00 O ATOM 646 CB GLU A 44 5.397 10.113 0.214 1.00 0.00 C ATOM 647 CG GLU A 44 4.532 10.728 1.301 1.00 0.00 C ATOM 648 CD GLU A 44 4.801 12.204 1.494 1.00 0.00 C ATOM 649 OE1 GLU A 44 5.955 12.565 1.811 1.00 0.00 O ATOM 650 OE2 GLU A 44 3.862 13.009 1.329 1.00 0.00 O ATOM 0 H GLU A 44 7.508 9.575 1.353 1.00 0.00 H new ATOM 0 HA GLU A 44 5.075 8.201 1.155 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.291 10.722 0.085 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.853 10.140 -0.730 1.00 0.00 H new ATOM 0 HG2 GLU A 44 3.481 10.584 1.049 1.00 0.00 H new ATOM 0 HG3 GLU A 44 4.709 10.204 2.241 1.00 0.00 H new ATOM 657 N GLU A 45 6.932 8.070 -1.562 1.00 0.00 N ATOM 658 CA GLU A 45 7.050 7.454 -2.881 1.00 0.00 C ATOM 659 C GLU A 45 7.097 5.933 -2.772 1.00 0.00 C ATOM 660 O GLU A 45 6.562 5.226 -3.626 1.00 0.00 O ATOM 661 CB GLU A 45 8.297 7.962 -3.610 1.00 0.00 C ATOM 662 CG GLU A 45 8.644 9.415 -3.308 1.00 0.00 C ATOM 663 CD GLU A 45 9.559 9.555 -2.110 1.00 0.00 C ATOM 664 OE1 GLU A 45 9.674 8.586 -1.334 1.00 0.00 O ATOM 665 OE2 GLU A 45 10.154 10.636 -1.932 1.00 0.00 O ATOM 0 H GLU A 45 7.728 8.650 -1.296 1.00 0.00 H new ATOM 0 HA GLU A 45 6.168 7.735 -3.456 1.00 0.00 H new ATOM 0 HB2 GLU A 45 9.145 7.333 -3.339 1.00 0.00 H new ATOM 0 HB3 GLU A 45 8.148 7.851 -4.684 1.00 0.00 H new ATOM 0 HG2 GLU A 45 9.122 9.860 -4.181 1.00 0.00 H new ATOM 0 HG3 GLU A 45 7.726 9.975 -3.128 1.00 0.00 H new ATOM 672 N GLN A 46 7.744 5.440 -1.723 1.00 0.00 N ATOM 673 CA GLN A 46 7.832 4.005 -1.479 1.00 0.00 C ATOM 674 C GLN A 46 6.476 3.446 -1.058 1.00 0.00 C ATOM 675 O GLN A 46 6.006 2.446 -1.599 1.00 0.00 O ATOM 676 CB GLN A 46 8.871 3.714 -0.392 1.00 0.00 C ATOM 677 CG GLN A 46 10.306 3.901 -0.854 1.00 0.00 C ATOM 678 CD GLN A 46 11.219 2.785 -0.384 1.00 0.00 C ATOM 679 OE1 GLN A 46 10.914 1.604 -0.548 1.00 0.00 O ATOM 680 NE2 GLN A 46 12.343 3.153 0.208 1.00 0.00 N ATOM 0 H GLN A 46 8.217 6.015 -1.025 1.00 0.00 H new ATOM 0 HA GLN A 46 8.139 3.520 -2.406 1.00 0.00 H new ATOM 0 HB2 GLN A 46 8.685 4.367 0.460 1.00 0.00 H new ATOM 0 HB3 GLN A 46 8.742 2.690 -0.043 1.00 0.00 H new ATOM 0 HG2 GLN A 46 10.330 3.951 -1.943 1.00 0.00 H new ATOM 0 HG3 GLN A 46 10.682 4.854 -0.483 1.00 0.00 H new ATOM 0 HE21 GLN A 46 12.558 4.143 0.324 1.00 0.00 H new ATOM 0 HE22 GLN A 46 12.995 2.446 0.549 1.00 0.00 H new ATOM 689 N THR A 47 5.848 4.113 -0.101 1.00 0.00 N ATOM 690 CA THR A 47 4.582 3.649 0.458 1.00 0.00 C ATOM 691 C THR A 47 3.434 3.774 -0.548 1.00 0.00 C ATOM 692 O THR A 47 2.547 2.920 -0.599 1.00 0.00 O ATOM 693 CB THR A 47 4.241 4.431 1.738 1.00 0.00 C ATOM 694 OG1 THR A 47 5.436 4.655 2.497 1.00 0.00 O ATOM 695 CG2 THR A 47 3.234 3.675 2.590 1.00 0.00 C ATOM 0 H THR A 47 6.194 4.981 0.308 1.00 0.00 H new ATOM 0 HA THR A 47 4.703 2.593 0.700 1.00 0.00 H new ATOM 0 HB THR A 47 3.800 5.385 1.448 1.00 0.00 H new ATOM 0 HG1 THR A 47 5.931 5.408 2.112 1.00 0.00 H new ATOM 0 HG21 THR A 47 3.012 4.251 3.488 1.00 0.00 H new ATOM 0 HG22 THR A 47 2.317 3.523 2.020 1.00 0.00 H new ATOM 0 HG23 THR A 47 3.650 2.708 2.873 1.00 0.00 H new ATOM 703 N GLN A 48 3.464 4.834 -1.349 1.00 0.00 N ATOM 704 CA GLN A 48 2.434 5.073 -2.353 1.00 0.00 C ATOM 705 C GLN A 48 2.410 3.943 -3.373 1.00 0.00 C ATOM 706 O GLN A 48 1.346 3.429 -3.728 1.00 0.00 O ATOM 707 CB GLN A 48 2.693 6.400 -3.067 1.00 0.00 C ATOM 708 CG GLN A 48 1.431 7.100 -3.530 1.00 0.00 C ATOM 709 CD GLN A 48 1.326 8.514 -3.001 1.00 0.00 C ATOM 710 OE1 GLN A 48 2.285 9.064 -2.464 1.00 0.00 O ATOM 711 NE2 GLN A 48 0.159 9.114 -3.151 1.00 0.00 N ATOM 0 H GLN A 48 4.195 5.545 -1.322 1.00 0.00 H new ATOM 0 HA GLN A 48 1.468 5.116 -1.849 1.00 0.00 H new ATOM 0 HB2 GLN A 48 3.240 7.063 -2.396 1.00 0.00 H new ATOM 0 HB3 GLN A 48 3.335 6.219 -3.929 1.00 0.00 H new ATOM 0 HG2 GLN A 48 1.410 7.121 -4.620 1.00 0.00 H new ATOM 0 HG3 GLN A 48 0.562 6.528 -3.205 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -0.613 8.623 -3.602 1.00 0.00 H new ATOM 0 HE22 GLN A 48 0.029 10.068 -2.815 1.00 0.00 H new ATOM 720 N LYS A 49 3.595 3.565 -3.832 1.00 0.00 N ATOM 721 CA LYS A 49 3.741 2.491 -4.804 1.00 0.00 C ATOM 722 C LYS A 49 3.199 1.182 -4.247 1.00 0.00 C ATOM 723 O LYS A 49 2.523 0.428 -4.951 1.00 0.00 O ATOM 724 CB LYS A 49 5.212 2.320 -5.184 1.00 0.00 C ATOM 725 CG LYS A 49 5.674 3.281 -6.268 1.00 0.00 C ATOM 726 CD LYS A 49 6.184 2.537 -7.493 1.00 0.00 C ATOM 727 CE LYS A 49 7.528 1.882 -7.231 1.00 0.00 C ATOM 728 NZ LYS A 49 8.660 2.790 -7.550 1.00 0.00 N ATOM 0 H LYS A 49 4.476 3.991 -3.544 1.00 0.00 H new ATOM 0 HA LYS A 49 3.168 2.756 -5.693 1.00 0.00 H new ATOM 0 HB2 LYS A 49 5.828 2.463 -4.296 1.00 0.00 H new ATOM 0 HB3 LYS A 49 5.375 1.297 -5.523 1.00 0.00 H new ATOM 0 HG2 LYS A 49 4.848 3.932 -6.554 1.00 0.00 H new ATOM 0 HG3 LYS A 49 6.464 3.922 -5.875 1.00 0.00 H new ATOM 0 HD2 LYS A 49 5.459 1.777 -7.785 1.00 0.00 H new ATOM 0 HD3 LYS A 49 6.274 3.230 -8.329 1.00 0.00 H new ATOM 0 HE2 LYS A 49 7.587 1.582 -6.185 1.00 0.00 H new ATOM 0 HE3 LYS A 49 7.612 0.974 -7.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 9.559 2.305 -7.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 8.619 3.057 -8.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 8.595 3.645 -6.962 1.00 0.00 H new ATOM 742 N TRP A 50 3.487 0.925 -2.980 1.00 0.00 N ATOM 743 CA TRP A 50 3.044 -0.298 -2.337 1.00 0.00 C ATOM 744 C TRP A 50 1.521 -0.343 -2.212 1.00 0.00 C ATOM 745 O TRP A 50 0.893 -1.352 -2.547 1.00 0.00 O ATOM 746 CB TRP A 50 3.684 -0.455 -0.956 1.00 0.00 C ATOM 747 CG TRP A 50 3.349 -1.772 -0.328 1.00 0.00 C ATOM 748 CD1 TRP A 50 4.070 -2.927 -0.409 1.00 0.00 C ATOM 749 CD2 TRP A 50 2.190 -2.078 0.452 1.00 0.00 C ATOM 750 NE1 TRP A 50 3.423 -3.930 0.269 1.00 0.00 N ATOM 751 CE2 TRP A 50 2.270 -3.433 0.804 1.00 0.00 C ATOM 752 CE3 TRP A 50 1.094 -1.333 0.887 1.00 0.00 C ATOM 753 CZ2 TRP A 50 1.291 -4.061 1.563 1.00 0.00 C ATOM 754 CZ3 TRP A 50 0.125 -1.954 1.640 1.00 0.00 C ATOM 755 CH2 TRP A 50 0.225 -3.310 1.970 1.00 0.00 C ATOM 0 H TRP A 50 4.026 1.548 -2.379 1.00 0.00 H new ATOM 0 HA TRP A 50 3.362 -1.128 -2.968 1.00 0.00 H new ATOM 0 HB2 TRP A 50 4.766 -0.361 -1.045 1.00 0.00 H new ATOM 0 HB3 TRP A 50 3.347 0.353 -0.306 1.00 0.00 H new ATOM 0 HD1 TRP A 50 5.010 -3.036 -0.929 1.00 0.00 H new ATOM 0 HE1 TRP A 50 3.751 -4.892 0.359 1.00 0.00 H new ATOM 0 HE3 TRP A 50 1.008 -0.286 0.637 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 1.370 -5.106 1.822 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -0.727 -1.386 1.982 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -0.555 -3.771 2.557 1.00 0.00 H new ATOM 766 N PHE A 51 0.933 0.745 -1.713 1.00 0.00 N ATOM 767 CA PHE A 51 -0.515 0.815 -1.531 1.00 0.00 C ATOM 768 C PHE A 51 -1.224 0.534 -2.856 1.00 0.00 C ATOM 769 O PHE A 51 -2.198 -0.216 -2.906 1.00 0.00 O ATOM 770 CB PHE A 51 -0.934 2.193 -0.995 1.00 0.00 C ATOM 771 CG PHE A 51 -1.113 2.255 0.503 1.00 0.00 C ATOM 772 CD1 PHE A 51 -0.026 2.133 1.349 1.00 0.00 C ATOM 773 CD2 PHE A 51 -2.371 2.445 1.062 1.00 0.00 C ATOM 774 CE1 PHE A 51 -0.184 2.201 2.720 1.00 0.00 C ATOM 775 CE2 PHE A 51 -2.537 2.515 2.435 1.00 0.00 C ATOM 776 CZ PHE A 51 -1.441 2.393 3.264 1.00 0.00 C ATOM 0 H PHE A 51 1.436 1.586 -1.429 1.00 0.00 H new ATOM 0 HA PHE A 51 -0.804 0.059 -0.801 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -0.183 2.927 -1.289 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -1.869 2.485 -1.472 1.00 0.00 H new ATOM 0 HD1 PHE A 51 0.959 1.983 0.933 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -3.232 2.539 0.416 1.00 0.00 H new ATOM 0 HE1 PHE A 51 0.675 2.104 3.367 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -3.521 2.665 2.855 1.00 0.00 H new ATOM 0 HZ PHE A 51 -1.564 2.447 4.336 1.00 0.00 H new ATOM 786 N LYS A 52 -0.703 1.119 -3.931 1.00 0.00 N ATOM 787 CA LYS A 52 -1.268 0.931 -5.264 1.00 0.00 C ATOM 788 C LYS A 52 -1.173 -0.528 -5.706 1.00 0.00 C ATOM 789 O LYS A 52 -2.082 -1.048 -6.355 1.00 0.00 O ATOM 790 CB LYS A 52 -0.543 1.824 -6.269 1.00 0.00 C ATOM 791 CG LYS A 52 -1.474 2.694 -7.096 1.00 0.00 C ATOM 792 CD LYS A 52 -1.208 4.174 -6.862 1.00 0.00 C ATOM 793 CE LYS A 52 0.173 4.578 -7.352 1.00 0.00 C ATOM 794 NZ LYS A 52 0.264 4.562 -8.835 1.00 0.00 N ATOM 0 H LYS A 52 0.113 1.730 -3.904 1.00 0.00 H new ATOM 0 HA LYS A 52 -2.322 1.207 -5.225 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.158 2.464 -5.733 1.00 0.00 H new ATOM 0 HB3 LYS A 52 0.046 1.198 -6.939 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.346 2.463 -8.154 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -2.509 2.465 -6.843 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -1.965 4.766 -7.376 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.297 4.397 -5.799 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.410 5.577 -6.985 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.918 3.900 -6.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.173 4.971 -9.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 0.198 3.582 -9.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.515 5.122 -9.237 1.00 0.00 H new ATOM 808 N GLN A 53 -0.077 -1.182 -5.339 1.00 0.00 N ATOM 809 CA GLN A 53 0.150 -2.573 -5.710 1.00 0.00 C ATOM 810 C GLN A 53 -0.948 -3.469 -5.137 1.00 0.00 C ATOM 811 O GLN A 53 -1.519 -4.297 -5.849 1.00 0.00 O ATOM 812 CB GLN A 53 1.530 -3.033 -5.223 1.00 0.00 C ATOM 813 CG GLN A 53 1.610 -4.519 -4.915 1.00 0.00 C ATOM 814 CD GLN A 53 2.950 -4.927 -4.343 1.00 0.00 C ATOM 815 OE1 GLN A 53 3.343 -4.477 -3.269 1.00 0.00 O ATOM 816 NE2 GLN A 53 3.654 -5.787 -5.055 1.00 0.00 N ATOM 0 H GLN A 53 0.671 -0.769 -4.782 1.00 0.00 H new ATOM 0 HA GLN A 53 0.121 -2.652 -6.797 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.273 -2.789 -5.983 1.00 0.00 H new ATOM 0 HB3 GLN A 53 1.794 -2.471 -4.327 1.00 0.00 H new ATOM 0 HG2 GLN A 53 0.823 -4.782 -4.208 1.00 0.00 H new ATOM 0 HG3 GLN A 53 1.422 -5.085 -5.827 1.00 0.00 H new ATOM 0 HE21 GLN A 53 3.289 -6.135 -5.942 1.00 0.00 H new ATOM 0 HE22 GLN A 53 4.563 -6.104 -4.719 1.00 0.00 H new ATOM 825 N ARG A 54 -1.258 -3.283 -3.858 1.00 0.00 N ATOM 826 CA ARG A 54 -2.286 -4.088 -3.209 1.00 0.00 C ATOM 827 C ARG A 54 -3.669 -3.654 -3.683 1.00 0.00 C ATOM 828 O ARG A 54 -4.593 -4.458 -3.737 1.00 0.00 O ATOM 829 CB ARG A 54 -2.213 -3.981 -1.680 1.00 0.00 C ATOM 830 CG ARG A 54 -0.814 -4.116 -1.092 1.00 0.00 C ATOM 831 CD ARG A 54 -0.047 -5.294 -1.676 1.00 0.00 C ATOM 832 NE ARG A 54 0.705 -6.040 -0.667 1.00 0.00 N ATOM 833 CZ ARG A 54 0.335 -7.223 -0.175 1.00 0.00 C ATOM 834 NH1 ARG A 54 -0.803 -7.786 -0.566 1.00 0.00 N ATOM 835 NH2 ARG A 54 1.114 -7.843 0.702 1.00 0.00 N ATOM 0 H ARG A 54 -0.817 -2.589 -3.255 1.00 0.00 H new ATOM 0 HA ARG A 54 -2.109 -5.128 -3.485 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -2.627 -3.019 -1.378 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -2.849 -4.752 -1.246 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -0.257 -3.197 -1.275 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -0.888 -4.235 -0.011 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -0.747 -5.967 -2.172 1.00 0.00 H new ATOM 0 HD3 ARG A 54 0.641 -4.931 -2.440 1.00 0.00 H new ATOM 0 HE ARG A 54 1.570 -5.628 -0.317 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -1.399 -7.313 -1.246 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -1.081 -8.691 -0.186 1.00 0.00 H new ATOM 0 HH21 ARG A 54 1.991 -7.415 0.997 1.00 0.00 H new ATOM 0 HH22 ARG A 54 0.835 -8.748 1.081 1.00 0.00 H new ATOM 849 N LEU A 55 -3.792 -2.377 -4.033 1.00 0.00 N ATOM 850 CA LEU A 55 -5.054 -1.816 -4.509 1.00 0.00 C ATOM 851 C LEU A 55 -5.513 -2.517 -5.786 1.00 0.00 C ATOM 852 O LEU A 55 -6.676 -2.905 -5.910 1.00 0.00 O ATOM 853 CB LEU A 55 -4.893 -0.315 -4.757 1.00 0.00 C ATOM 854 CG LEU A 55 -6.135 0.407 -5.277 1.00 0.00 C ATOM 855 CD1 LEU A 55 -7.122 0.655 -4.150 1.00 0.00 C ATOM 856 CD2 LEU A 55 -5.738 1.719 -5.929 1.00 0.00 C ATOM 0 H LEU A 55 -3.026 -1.705 -3.995 1.00 0.00 H new ATOM 0 HA LEU A 55 -5.815 -1.973 -3.744 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -4.584 0.158 -3.825 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -4.084 -0.168 -5.472 1.00 0.00 H new ATOM 0 HG LEU A 55 -6.619 -0.226 -6.021 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -7.999 1.170 -4.541 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -7.424 -0.298 -3.715 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -6.652 1.271 -3.383 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -6.630 2.227 -6.297 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -5.236 2.352 -5.197 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -5.063 1.522 -6.762 1.00 0.00 H new ATOM 868 N ALA A 56 -4.590 -2.681 -6.727 1.00 0.00 N ATOM 869 CA ALA A 56 -4.888 -3.365 -7.980 1.00 0.00 C ATOM 870 C ALA A 56 -5.260 -4.823 -7.722 1.00 0.00 C ATOM 871 O ALA A 56 -6.188 -5.359 -8.331 1.00 0.00 O ATOM 872 CB ALA A 56 -3.699 -3.276 -8.926 1.00 0.00 C ATOM 0 H ALA A 56 -3.629 -2.350 -6.646 1.00 0.00 H new ATOM 0 HA ALA A 56 -5.741 -2.873 -8.448 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -3.936 -3.791 -9.857 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.479 -2.229 -9.136 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -2.830 -3.744 -8.463 1.00 0.00 H new ATOM 878 N GLU A 57 -4.538 -5.447 -6.794 1.00 0.00 N ATOM 879 CA GLU A 57 -4.770 -6.843 -6.443 1.00 0.00 C ATOM 880 C GLU A 57 -6.137 -7.018 -5.786 1.00 0.00 C ATOM 881 O GLU A 57 -6.875 -7.945 -6.116 1.00 0.00 O ATOM 882 CB GLU A 57 -3.669 -7.344 -5.506 1.00 0.00 C ATOM 883 CG GLU A 57 -2.312 -7.484 -6.176 1.00 0.00 C ATOM 884 CD GLU A 57 -2.400 -8.100 -7.561 1.00 0.00 C ATOM 885 OE1 GLU A 57 -2.746 -9.296 -7.665 1.00 0.00 O ATOM 886 OE2 GLU A 57 -2.115 -7.390 -8.550 1.00 0.00 O ATOM 0 H GLU A 57 -3.784 -5.003 -6.270 1.00 0.00 H new ATOM 0 HA GLU A 57 -4.751 -7.432 -7.360 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -3.580 -6.657 -4.665 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -3.964 -8.311 -5.098 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -1.845 -6.502 -6.249 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -1.665 -8.099 -5.550 1.00 0.00 H new