USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 315 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 19 LYS NZ :NH3+ -116:sc= 0.512 (180deg=0) USER MOD Set 1.2: A 43 TYR OH : rot 150:sc= 0.0117 USER MOD Set 2.1: A 18 TYR OH : rot -167:sc= 1.19 USER MOD Set 2.2: A 47 HIS : no HE2:sc= 0.963 K(o=2.2,f=-4.4!) USER MOD Set 3.1: A 17 ASN : amide:sc= -0.499 K(o=-0.82,f=-2) USER MOD Set 3.2: A 21 ASN : amide:sc= -0.321 X(o=-0.82,f=-1.3) USER MOD Single : A 11 MET CE :methyl -151:sc= -0.176 (180deg=-1.55) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0188 USER MOD Single : A 13 HIS : no HD1:sc= -0.514 K(o=-0.51,f=-2.5!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot -19:sc= -0.419 USER MOD Single : A 24 ASN : amide:sc= -0.0265 K(o=-0.026,f=-1.3) USER MOD Single : A 29 GLN : amide:sc= -1.21 K(o=-1.2,f=-7.5!) USER MOD Single : A 40 ASN : amide:sc= -4.31! C(o=-4.3!,f=-14!) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.134 K(o=-0.13,f=-1.9) USER MOD Single : A 51 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.107) USER MOD ----------------------------------------------------------------- ATOM 87 N CYS A 7 1.447 -11.366 -7.383 1.00 0.00 N ATOM 88 CA CYS A 7 0.166 -11.827 -7.905 1.00 0.00 C ATOM 89 C CYS A 7 0.340 -13.003 -8.858 1.00 0.00 C ATOM 90 O CYS A 7 -0.402 -13.979 -8.803 1.00 0.00 O ATOM 91 CB CYS A 7 -0.599 -10.685 -8.588 1.00 0.00 C ATOM 92 SG CYS A 7 -2.286 -10.635 -7.970 1.00 0.00 S ATOM 0 HA CYS A 7 -0.424 -12.171 -7.055 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.102 -9.734 -8.395 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.601 -10.830 -9.668 1.00 0.00 H new ATOM 97 N ARG A 8 1.335 -12.872 -9.731 1.00 0.00 N ATOM 98 CA ARG A 8 1.617 -13.886 -10.739 1.00 0.00 C ATOM 99 C ARG A 8 2.070 -15.169 -10.087 1.00 0.00 C ATOM 100 O ARG A 8 1.721 -16.256 -10.539 1.00 0.00 O ATOM 101 CB ARG A 8 2.671 -13.398 -11.721 1.00 0.00 C ATOM 102 CG ARG A 8 2.067 -12.310 -12.617 1.00 0.00 C ATOM 103 CD ARG A 8 3.149 -11.763 -13.547 1.00 0.00 C ATOM 104 NE ARG A 8 3.616 -12.811 -14.448 1.00 0.00 N ATOM 105 CZ ARG A 8 4.626 -12.596 -15.286 1.00 0.00 C ATOM 106 NH1 ARG A 8 5.028 -13.550 -16.082 1.00 0.00 N ATOM 107 NH2 ARG A 8 5.217 -11.433 -15.312 1.00 0.00 N ATOM 0 H ARG A 8 1.962 -12.068 -9.759 1.00 0.00 H new ATOM 0 HA ARG A 8 0.696 -14.077 -11.290 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.532 -13.004 -11.181 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.029 -14.228 -12.329 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.243 -12.720 -13.201 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.656 -11.506 -12.006 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.754 -10.927 -14.124 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.984 -11.380 -12.960 1.00 0.00 H new ATOM 0 HE ARG A 8 3.160 -13.724 -14.435 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.567 -14.460 -16.061 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.803 -13.385 -16.725 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.904 -10.688 -14.689 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.992 -11.269 -15.955 1.00 0.00 H new ATOM 121 N ALA A 9 2.880 -15.042 -9.056 1.00 0.00 N ATOM 122 CA ALA A 9 3.423 -16.196 -8.368 1.00 0.00 C ATOM 123 C ALA A 9 2.344 -16.986 -7.673 1.00 0.00 C ATOM 124 O ALA A 9 2.605 -18.088 -7.199 1.00 0.00 O ATOM 125 CB ALA A 9 4.450 -15.724 -7.350 1.00 0.00 C ATOM 0 H ALA A 9 3.179 -14.145 -8.674 1.00 0.00 H new ATOM 0 HA ALA A 9 3.890 -16.850 -9.104 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.865 -16.585 -6.826 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.251 -15.190 -7.862 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.971 -15.059 -6.632 1.00 0.00 H new ATOM 131 N ARG A 10 1.130 -16.440 -7.569 1.00 0.00 N ATOM 132 CA ARG A 10 0.031 -17.107 -6.884 1.00 0.00 C ATOM 133 C ARG A 10 -0.963 -17.691 -7.879 1.00 0.00 C ATOM 134 O ARG A 10 -1.838 -18.468 -7.501 1.00 0.00 O ATOM 135 CB ARG A 10 -0.683 -16.065 -5.981 1.00 0.00 C ATOM 136 CG ARG A 10 -0.384 -16.334 -4.506 1.00 0.00 C ATOM 137 CD ARG A 10 1.076 -15.988 -4.220 1.00 0.00 C ATOM 138 NE ARG A 10 1.383 -16.251 -2.819 1.00 0.00 N ATOM 139 CZ ARG A 10 1.773 -17.456 -2.411 1.00 0.00 C ATOM 140 NH1 ARG A 10 2.037 -17.663 -1.150 1.00 0.00 N ATOM 141 NH2 ARG A 10 1.889 -18.432 -3.271 1.00 0.00 N ATOM 0 H ARG A 10 0.887 -15.528 -7.956 1.00 0.00 H new ATOM 0 HA ARG A 10 0.426 -17.929 -6.286 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.354 -15.060 -6.247 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.759 -16.104 -6.152 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.042 -15.738 -3.874 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.576 -17.380 -4.268 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.731 -16.577 -4.862 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.262 -14.939 -4.452 1.00 0.00 H new ATOM 0 HE ARG A 10 1.297 -15.496 -2.138 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.944 -16.901 -0.478 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.336 -18.586 -0.836 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.681 -18.271 -4.256 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.188 -19.355 -2.957 1.00 0.00 H new ATOM 155 N MET A 11 -0.847 -17.293 -9.148 1.00 0.00 N ATOM 156 CA MET A 11 -1.762 -17.754 -10.196 1.00 0.00 C ATOM 157 C MET A 11 -0.989 -18.411 -11.328 1.00 0.00 C ATOM 158 O MET A 11 0.186 -18.115 -11.538 1.00 0.00 O ATOM 159 CB MET A 11 -2.600 -16.585 -10.711 1.00 0.00 C ATOM 160 CG MET A 11 -1.704 -15.359 -10.997 1.00 0.00 C ATOM 161 SD MET A 11 -2.511 -13.843 -10.422 1.00 0.00 S ATOM 162 CE MET A 11 -4.102 -14.122 -11.220 1.00 0.00 C ATOM 0 H MET A 11 -0.126 -16.650 -9.476 1.00 0.00 H new ATOM 0 HA MET A 11 -2.435 -18.500 -9.773 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.125 -16.879 -11.620 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.360 -16.323 -9.975 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.742 -15.479 -10.498 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.502 -15.289 -12.066 1.00 0.00 H new ATOM 0 HE1 MET A 11 -4.567 -13.163 -11.450 1.00 0.00 H new ATOM 0 HE2 MET A 11 -3.953 -14.684 -12.142 1.00 0.00 H new ATOM 0 HE3 MET A 11 -4.750 -14.688 -10.551 1.00 0.00 H new ATOM 172 N THR A 12 -1.658 -19.251 -12.082 1.00 0.00 N ATOM 173 CA THR A 12 -1.027 -19.891 -13.232 1.00 0.00 C ATOM 174 C THR A 12 -0.883 -18.892 -14.384 1.00 0.00 C ATOM 175 O THR A 12 -1.533 -17.845 -14.396 1.00 0.00 O ATOM 176 CB THR A 12 -1.873 -21.073 -13.690 1.00 0.00 C ATOM 177 OG1 THR A 12 -3.235 -20.672 -13.777 1.00 0.00 O ATOM 178 CG2 THR A 12 -1.732 -22.207 -12.679 1.00 0.00 C ATOM 0 H THR A 12 -2.632 -19.511 -11.929 1.00 0.00 H new ATOM 0 HA THR A 12 -0.037 -20.240 -12.939 1.00 0.00 H new ATOM 0 HB THR A 12 -1.537 -21.414 -14.669 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.781 -21.430 -14.073 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.334 -23.057 -12.999 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.686 -22.508 -12.613 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.074 -21.868 -11.701 1.00 0.00 H new ATOM 186 N HIS A 13 -0.031 -19.231 -15.350 1.00 0.00 N ATOM 187 CA HIS A 13 0.193 -18.372 -16.513 1.00 0.00 C ATOM 188 C HIS A 13 -1.056 -18.313 -17.372 1.00 0.00 C ATOM 189 O HIS A 13 -1.435 -17.231 -17.825 1.00 0.00 O ATOM 190 CB HIS A 13 1.368 -18.880 -17.337 1.00 0.00 C ATOM 191 CG HIS A 13 1.221 -20.359 -17.539 1.00 0.00 C ATOM 192 ND1 HIS A 13 1.710 -21.281 -16.629 1.00 0.00 N ATOM 193 CD2 HIS A 13 0.634 -21.092 -18.539 1.00 0.00 C ATOM 194 CE1 HIS A 13 1.412 -22.506 -17.097 1.00 0.00 C ATOM 195 NE2 HIS A 13 0.756 -22.448 -18.259 1.00 0.00 N ATOM 0 H HIS A 13 0.515 -20.093 -15.351 1.00 0.00 H new ATOM 0 HA HIS A 13 0.426 -17.368 -16.157 1.00 0.00 H new ATOM 0 HB2 HIS A 13 1.401 -18.370 -18.300 1.00 0.00 H new ATOM 0 HB3 HIS A 13 2.307 -18.661 -16.828 1.00 0.00 H new ATOM 0 HD2 HIS A 13 0.150 -20.678 -19.412 1.00 0.00 H new ATOM 0 HE1 HIS A 13 1.672 -23.426 -16.594 1.00 0.00 H new ATOM 0 HE2 HIS A 13 0.418 -23.230 -18.820 1.00 0.00 H new ATOM 203 N LYS A 14 -1.709 -19.447 -17.606 1.00 0.00 N ATOM 204 CA LYS A 14 -2.913 -19.477 -18.426 1.00 0.00 C ATOM 205 C LYS A 14 -3.981 -18.592 -17.820 1.00 0.00 C ATOM 206 O LYS A 14 -4.662 -17.858 -18.534 1.00 0.00 O ATOM 207 CB LYS A 14 -3.386 -20.926 -18.549 1.00 0.00 C ATOM 208 CG LYS A 14 -4.777 -20.976 -19.200 1.00 0.00 C ATOM 209 CD LYS A 14 -5.196 -22.420 -19.445 1.00 0.00 C ATOM 210 CE LYS A 14 -6.575 -22.428 -20.107 1.00 0.00 C ATOM 211 NZ LYS A 14 -6.968 -23.830 -20.399 1.00 0.00 N ATOM 0 H LYS A 14 -1.424 -20.355 -17.240 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.700 -19.091 -19.423 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.676 -21.499 -19.146 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.421 -21.390 -17.563 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.505 -20.484 -18.556 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.764 -20.429 -20.143 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.468 -22.921 -20.083 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.226 -22.969 -18.504 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.309 -21.961 -19.451 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.553 -21.845 -21.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.905 -23.841 -20.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.271 -24.260 -21.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.004 -24.372 -19.512 1.00 0.00 H new ATOM 225 N GLU A 15 -4.145 -18.680 -16.514 1.00 0.00 N ATOM 226 CA GLU A 15 -5.168 -17.896 -15.848 1.00 0.00 C ATOM 227 C GLU A 15 -4.815 -16.416 -15.892 1.00 0.00 C ATOM 228 O GLU A 15 -5.663 -15.571 -16.168 1.00 0.00 O ATOM 229 CB GLU A 15 -5.299 -18.359 -14.401 1.00 0.00 C ATOM 230 CG GLU A 15 -6.473 -17.639 -13.741 1.00 0.00 C ATOM 231 CD GLU A 15 -6.656 -18.139 -12.311 1.00 0.00 C ATOM 232 OE1 GLU A 15 -7.366 -17.487 -11.564 1.00 0.00 O ATOM 233 OE2 GLU A 15 -6.081 -19.164 -11.985 1.00 0.00 O ATOM 0 H GLU A 15 -3.592 -19.278 -15.900 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.118 -18.039 -16.363 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.453 -19.437 -14.365 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.378 -18.151 -13.856 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -6.296 -16.564 -13.739 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.384 -17.811 -14.314 1.00 0.00 H new ATOM 240 N PHE A 16 -3.559 -16.123 -15.606 1.00 0.00 N ATOM 241 CA PHE A 16 -3.086 -14.748 -15.608 1.00 0.00 C ATOM 242 C PHE A 16 -3.240 -14.112 -16.978 1.00 0.00 C ATOM 243 O PHE A 16 -3.736 -12.991 -17.084 1.00 0.00 O ATOM 244 CB PHE A 16 -1.614 -14.678 -15.216 1.00 0.00 C ATOM 245 CG PHE A 16 -1.206 -13.234 -15.024 1.00 0.00 C ATOM 246 CD1 PHE A 16 -0.471 -12.571 -16.018 1.00 0.00 C ATOM 247 CD2 PHE A 16 -1.557 -12.557 -13.848 1.00 0.00 C ATOM 248 CE1 PHE A 16 -0.092 -11.236 -15.836 1.00 0.00 C ATOM 249 CE2 PHE A 16 -1.176 -11.222 -13.668 1.00 0.00 C ATOM 250 CZ PHE A 16 -0.444 -10.561 -14.661 1.00 0.00 C ATOM 0 H PHE A 16 -2.849 -16.816 -15.370 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.693 -14.206 -14.882 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.445 -15.239 -14.297 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -0.999 -15.140 -15.989 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.197 -13.091 -16.924 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -2.122 -13.065 -13.080 1.00 0.00 H new ATOM 0 HE1 PHE A 16 0.472 -10.726 -16.603 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -1.447 -10.701 -12.762 1.00 0.00 H new ATOM 0 HZ PHE A 16 -0.151 -9.531 -14.521 1.00 0.00 H new ATOM 260 N ASN A 17 -2.863 -14.832 -18.037 1.00 0.00 N ATOM 261 CA ASN A 17 -3.019 -14.334 -19.389 1.00 0.00 C ATOM 262 C ASN A 17 -4.491 -14.120 -19.726 1.00 0.00 C ATOM 263 O ASN A 17 -4.838 -13.130 -20.370 1.00 0.00 O ATOM 264 CB ASN A 17 -2.376 -15.303 -20.388 1.00 0.00 C ATOM 265 CG ASN A 17 -2.906 -15.058 -21.798 1.00 0.00 C ATOM 266 OD1 ASN A 17 -3.080 -13.913 -22.208 1.00 0.00 O ATOM 267 ND2 ASN A 17 -3.197 -16.079 -22.556 1.00 0.00 N ATOM 0 H ASN A 17 -2.448 -15.762 -17.975 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.514 -13.371 -19.459 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.293 -15.180 -20.375 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.584 -16.331 -20.090 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.571 -15.928 -23.493 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.051 -17.028 -22.212 1.00 0.00 H new ATOM 274 N TYR A 18 -5.356 -15.056 -19.340 1.00 0.00 N ATOM 275 CA TYR A 18 -6.766 -14.977 -19.665 1.00 0.00 C ATOM 276 C TYR A 18 -7.411 -13.732 -19.091 1.00 0.00 C ATOM 277 O TYR A 18 -8.046 -12.944 -19.787 1.00 0.00 O ATOM 278 CB TYR A 18 -7.470 -16.236 -19.153 1.00 0.00 C ATOM 279 CG TYR A 18 -8.964 -16.095 -19.346 1.00 0.00 C ATOM 280 CD1 TYR A 18 -9.578 -16.616 -20.492 1.00 0.00 C ATOM 281 CD2 TYR A 18 -9.728 -15.429 -18.386 1.00 0.00 C ATOM 282 CE1 TYR A 18 -10.960 -16.468 -20.672 1.00 0.00 C ATOM 283 CE2 TYR A 18 -11.105 -15.281 -18.564 1.00 0.00 C ATOM 284 CZ TYR A 18 -11.723 -15.800 -19.704 1.00 0.00 C ATOM 285 OH TYR A 18 -13.084 -15.654 -19.877 1.00 0.00 O ATOM 0 H TYR A 18 -5.096 -15.880 -18.799 1.00 0.00 H new ATOM 0 HA TYR A 18 -6.867 -14.913 -20.748 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -7.105 -17.112 -19.688 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -7.242 -16.389 -18.098 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -8.988 -17.131 -21.236 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -9.253 -15.027 -17.503 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -11.436 -16.868 -21.555 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -11.693 -14.765 -17.819 1.00 0.00 H new ATOM 0 HH TYR A 18 -13.427 -14.999 -19.234 1.00 0.00 H new ATOM 295 N LYS A 19 -7.224 -13.585 -17.795 1.00 0.00 N ATOM 296 CA LYS A 19 -7.776 -12.470 -17.066 1.00 0.00 C ATOM 297 C LYS A 19 -7.198 -11.158 -17.564 1.00 0.00 C ATOM 298 O LYS A 19 -7.891 -10.151 -17.667 1.00 0.00 O ATOM 299 CB LYS A 19 -7.500 -12.618 -15.572 1.00 0.00 C ATOM 300 CG LYS A 19 -8.035 -13.960 -15.037 1.00 0.00 C ATOM 301 CD LYS A 19 -9.550 -13.888 -14.825 1.00 0.00 C ATOM 302 CE LYS A 19 -10.052 -15.221 -14.274 1.00 0.00 C ATOM 303 NZ LYS A 19 -11.525 -15.143 -14.074 1.00 0.00 N ATOM 0 H LYS A 19 -6.686 -14.235 -17.222 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.853 -12.463 -17.231 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.427 -12.552 -15.389 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.967 -11.795 -15.030 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.798 -14.759 -15.740 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.542 -14.206 -14.097 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.793 -13.082 -14.133 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -10.049 -13.661 -15.767 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.809 -16.029 -14.964 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.556 -15.448 -13.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.743 -15.238 -13.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.874 -14.226 -14.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.988 -15.911 -14.601 1.00 0.00 H new ATOM 317 N SER A 20 -5.908 -11.178 -17.855 1.00 0.00 N ATOM 318 CA SER A 20 -5.237 -9.979 -18.328 1.00 0.00 C ATOM 319 C SER A 20 -5.883 -9.431 -19.598 1.00 0.00 C ATOM 320 O SER A 20 -6.115 -8.229 -19.750 1.00 0.00 O ATOM 321 CB SER A 20 -3.752 -10.237 -18.555 1.00 0.00 C ATOM 322 OG SER A 20 -3.611 -11.285 -19.508 1.00 0.00 O ATOM 0 H SER A 20 -5.310 -12.001 -17.773 1.00 0.00 H new ATOM 0 HA SER A 20 -5.343 -9.224 -17.549 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.262 -9.332 -18.914 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.269 -10.511 -17.617 1.00 0.00 H new ATOM 0 HG SER A 20 -4.447 -11.794 -19.561 1.00 0.00 H new ATOM 328 N ASN A 21 -6.207 -10.379 -20.482 1.00 0.00 N ATOM 329 CA ASN A 21 -6.881 -10.064 -21.734 1.00 0.00 C ATOM 330 C ASN A 21 -8.255 -9.475 -21.457 1.00 0.00 C ATOM 331 O ASN A 21 -8.699 -8.577 -22.169 1.00 0.00 O ATOM 332 CB ASN A 21 -7.013 -11.312 -22.629 1.00 0.00 C ATOM 333 CG ASN A 21 -5.728 -11.523 -23.426 1.00 0.00 C ATOM 334 OD1 ASN A 21 -5.161 -10.564 -23.954 1.00 0.00 O ATOM 335 ND2 ASN A 21 -5.239 -12.722 -23.548 1.00 0.00 N ATOM 0 H ASN A 21 -6.011 -11.371 -20.349 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.275 -9.329 -22.265 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.218 -12.189 -22.015 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.857 -11.194 -23.309 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.383 -12.872 -24.082 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.711 -13.513 -23.109 1.00 0.00 H new ATOM 342 N VAL A 22 -8.930 -9.979 -20.423 1.00 0.00 N ATOM 343 CA VAL A 22 -10.260 -9.498 -20.059 1.00 0.00 C ATOM 344 C VAL A 22 -10.200 -8.038 -19.623 1.00 0.00 C ATOM 345 O VAL A 22 -10.995 -7.210 -20.068 1.00 0.00 O ATOM 346 CB VAL A 22 -10.828 -10.350 -18.935 1.00 0.00 C ATOM 347 CG1 VAL A 22 -12.167 -9.768 -18.479 1.00 0.00 C ATOM 348 CG2 VAL A 22 -11.038 -11.782 -19.438 1.00 0.00 C ATOM 0 H VAL A 22 -8.575 -10.723 -19.822 1.00 0.00 H new ATOM 0 HA VAL A 22 -10.908 -9.574 -20.932 1.00 0.00 H new ATOM 0 HB VAL A 22 -10.132 -10.357 -18.096 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -12.574 -10.379 -17.673 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -12.018 -8.749 -18.122 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -12.865 -9.761 -19.316 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -11.445 -12.394 -18.633 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -11.734 -11.775 -20.276 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -10.084 -12.197 -19.763 1.00 0.00 H new ATOM 358 N CYS A 23 -9.240 -7.732 -18.749 1.00 0.00 N ATOM 359 CA CYS A 23 -9.063 -6.376 -18.257 1.00 0.00 C ATOM 360 C CYS A 23 -8.582 -5.479 -19.388 1.00 0.00 C ATOM 361 O CYS A 23 -9.022 -4.335 -19.478 1.00 0.00 O ATOM 362 CB CYS A 23 -8.033 -6.328 -17.126 1.00 0.00 C ATOM 363 SG CYS A 23 -8.721 -6.973 -15.581 1.00 0.00 S ATOM 0 H CYS A 23 -8.576 -8.408 -18.371 1.00 0.00 H new ATOM 0 HA CYS A 23 -10.024 -6.030 -17.877 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -7.155 -6.910 -17.406 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -7.701 -5.301 -16.977 1.00 0.00 H new ATOM 368 N ASN A 24 -7.698 -5.945 -20.248 1.00 0.00 N ATOM 369 CA ASN A 24 -7.210 -5.129 -21.340 1.00 0.00 C ATOM 370 C ASN A 24 -8.336 -4.795 -22.296 1.00 0.00 C ATOM 371 O ASN A 24 -8.298 -3.746 -22.953 1.00 0.00 O ATOM 372 CB ASN A 24 -6.099 -5.858 -22.068 1.00 0.00 C ATOM 373 CG ASN A 24 -5.570 -5.014 -23.216 1.00 0.00 C ATOM 374 OD1 ASN A 24 -5.549 -3.789 -23.128 1.00 0.00 O ATOM 375 ND2 ASN A 24 -5.137 -5.607 -24.296 1.00 0.00 N ATOM 0 H ASN A 24 -7.303 -6.885 -20.211 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.817 -4.196 -20.935 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -5.290 -6.086 -21.374 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.470 -6.810 -22.449 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -4.778 -5.052 -25.073 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.157 -6.625 -24.362 1.00 0.00 H new ATOM 382 N GLY A 25 -9.354 -5.662 -22.401 1.00 0.00 N ATOM 383 CA GLY A 25 -10.463 -5.394 -23.304 1.00 0.00 C ATOM 384 C GLY A 25 -11.503 -4.526 -22.634 1.00 0.00 C ATOM 385 O GLY A 25 -12.571 -4.300 -23.204 1.00 0.00 O ATOM 0 H GLY A 25 -9.425 -6.536 -21.880 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.095 -4.900 -24.203 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.916 -6.334 -23.620 1.00 0.00 H new ATOM 389 N CYS A 26 -11.236 -4.098 -21.394 1.00 0.00 N ATOM 390 CA CYS A 26 -12.199 -3.333 -20.634 1.00 0.00 C ATOM 391 C CYS A 26 -12.260 -1.896 -21.054 1.00 0.00 C ATOM 392 O CYS A 26 -13.354 -1.336 -21.050 1.00 0.00 O ATOM 393 CB CYS A 26 -11.905 -3.397 -19.144 1.00 0.00 C ATOM 394 SG CYS A 26 -13.266 -2.566 -18.281 1.00 0.00 S ATOM 0 H CYS A 26 -10.358 -4.275 -20.906 1.00 0.00 H new ATOM 0 HA CYS A 26 -13.166 -3.791 -20.840 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -11.818 -4.433 -18.815 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -10.956 -2.911 -18.920 1.00 0.00 H new ATOM 399 N GLY A 27 -11.172 -1.301 -21.537 1.00 0.00 N ATOM 400 CA GLY A 27 -11.194 0.042 -22.029 1.00 0.00 C ATOM 401 C GLY A 27 -10.130 0.892 -21.331 1.00 0.00 C ATOM 402 O GLY A 27 -8.944 0.557 -21.378 1.00 0.00 O ATOM 0 H GLY A 27 -10.258 -1.751 -21.591 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -11.019 0.043 -23.105 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -12.180 0.478 -21.866 1.00 0.00 H new ATOM 406 N ASP A 28 -10.546 1.978 -20.674 1.00 0.00 N ATOM 407 CA ASP A 28 -9.606 2.853 -19.959 1.00 0.00 C ATOM 408 C ASP A 28 -9.572 2.458 -18.478 1.00 0.00 C ATOM 409 O ASP A 28 -9.013 3.178 -17.651 1.00 0.00 O ATOM 410 CB ASP A 28 -10.064 4.301 -20.117 1.00 0.00 C ATOM 411 CG ASP A 28 -11.504 4.444 -19.628 1.00 0.00 C ATOM 412 OD1 ASP A 28 -12.102 3.434 -19.292 1.00 0.00 O ATOM 413 OD2 ASP A 28 -11.991 5.563 -19.602 1.00 0.00 O ATOM 0 H ASP A 28 -11.521 2.273 -20.621 1.00 0.00 H new ATOM 0 HA ASP A 28 -8.602 2.749 -20.371 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -9.410 4.963 -19.549 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -9.993 4.602 -21.162 1.00 0.00 H new ATOM 418 N GLN A 29 -10.148 1.321 -18.147 1.00 0.00 N ATOM 419 CA GLN A 29 -10.153 0.852 -16.752 1.00 0.00 C ATOM 420 C GLN A 29 -9.090 -0.215 -16.569 1.00 0.00 C ATOM 421 O GLN A 29 -9.049 -0.894 -15.548 1.00 0.00 O ATOM 422 CB GLN A 29 -11.515 0.301 -16.369 1.00 0.00 C ATOM 423 CG GLN A 29 -12.600 1.318 -16.721 1.00 0.00 C ATOM 424 CD GLN A 29 -12.308 2.656 -16.042 1.00 0.00 C ATOM 425 OE1 GLN A 29 -11.446 3.411 -16.494 1.00 0.00 O ATOM 426 NE2 GLN A 29 -12.977 2.992 -14.974 1.00 0.00 N ATOM 0 H GLN A 29 -10.617 0.701 -18.807 1.00 0.00 H new ATOM 0 HA GLN A 29 -9.934 1.698 -16.101 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -11.699 -0.637 -16.893 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.542 0.081 -15.302 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.646 1.452 -17.802 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -13.574 0.946 -16.404 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -13.690 2.366 -14.601 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.787 3.881 -14.512 1.00 0.00 H new ATOM 435 N VAL A 30 -8.253 -0.381 -17.590 1.00 0.00 N ATOM 436 CA VAL A 30 -7.209 -1.404 -17.540 1.00 0.00 C ATOM 437 C VAL A 30 -6.521 -1.431 -16.196 1.00 0.00 C ATOM 438 O VAL A 30 -6.382 -2.495 -15.589 1.00 0.00 O ATOM 439 CB VAL A 30 -6.152 -1.153 -18.610 1.00 0.00 C ATOM 440 CG1 VAL A 30 -5.286 -2.398 -18.801 1.00 0.00 C ATOM 441 CG2 VAL A 30 -6.825 -0.777 -19.921 1.00 0.00 C ATOM 0 H VAL A 30 -8.274 0.169 -18.449 1.00 0.00 H new ATOM 0 HA VAL A 30 -7.701 -2.361 -17.714 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.512 -0.331 -18.289 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.536 -2.205 -19.568 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.790 -2.644 -17.862 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.914 -3.234 -19.110 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.065 -0.599 -20.682 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.476 -1.590 -20.242 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.417 0.128 -19.780 1.00 0.00 H new ATOM 451 N ALA A 31 -6.055 -0.270 -15.726 1.00 0.00 N ATOM 452 CA ALA A 31 -5.362 -0.206 -14.475 1.00 0.00 C ATOM 453 C ALA A 31 -6.251 -0.543 -13.301 1.00 0.00 C ATOM 454 O ALA A 31 -5.824 -1.234 -12.383 1.00 0.00 O ATOM 455 CB ALA A 31 -4.631 1.134 -14.290 1.00 0.00 C ATOM 0 H ALA A 31 -6.154 0.625 -16.205 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.596 -0.981 -14.505 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.119 1.139 -13.328 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -3.902 1.264 -15.090 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.353 1.950 -14.321 1.00 0.00 H new ATOM 461 N ALA A 32 -7.497 -0.054 -13.327 1.00 0.00 N ATOM 462 CA ALA A 32 -8.427 -0.306 -12.261 1.00 0.00 C ATOM 463 C ALA A 32 -8.753 -1.794 -12.209 1.00 0.00 C ATOM 464 O ALA A 32 -8.843 -2.410 -11.148 1.00 0.00 O ATOM 465 CB ALA A 32 -9.721 0.482 -12.541 1.00 0.00 C ATOM 0 H ALA A 32 -7.869 0.518 -14.085 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.993 0.003 -11.310 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -10.438 0.301 -11.740 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -9.495 1.547 -12.592 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -10.147 0.156 -13.490 1.00 0.00 H new ATOM 471 N CYS A 33 -8.929 -2.340 -13.410 1.00 0.00 N ATOM 472 CA CYS A 33 -9.267 -3.754 -13.549 1.00 0.00 C ATOM 473 C CYS A 33 -8.117 -4.636 -13.092 1.00 0.00 C ATOM 474 O CYS A 33 -8.315 -5.727 -12.545 1.00 0.00 O ATOM 475 CB CYS A 33 -9.629 -4.094 -14.995 1.00 0.00 C ATOM 476 SG CYS A 33 -10.289 -5.785 -15.121 1.00 0.00 S ATOM 0 H CYS A 33 -8.845 -1.832 -14.291 1.00 0.00 H new ATOM 0 HA CYS A 33 -10.133 -3.945 -12.915 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -10.367 -3.383 -15.366 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -8.747 -3.996 -15.627 1.00 0.00 H new ATOM 481 N GLU A 34 -6.892 -4.146 -13.325 1.00 0.00 N ATOM 482 CA GLU A 34 -5.688 -4.865 -12.961 1.00 0.00 C ATOM 483 C GLU A 34 -5.360 -4.664 -11.506 1.00 0.00 C ATOM 484 O GLU A 34 -4.509 -5.369 -10.975 1.00 0.00 O ATOM 485 CB GLU A 34 -4.512 -4.373 -13.810 1.00 0.00 C ATOM 486 CG GLU A 34 -4.541 -5.026 -15.190 1.00 0.00 C ATOM 487 CD GLU A 34 -3.669 -4.263 -16.162 1.00 0.00 C ATOM 488 OE1 GLU A 34 -3.682 -4.616 -17.329 1.00 0.00 O ATOM 489 OE2 GLU A 34 -2.996 -3.344 -15.730 1.00 0.00 O ATOM 0 H GLU A 34 -6.720 -3.244 -13.769 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.861 -5.926 -13.141 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -4.558 -3.289 -13.913 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -3.572 -4.606 -13.310 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -4.196 -6.057 -15.117 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -5.565 -5.058 -15.561 1.00 0.00 H new ATOM 496 N ALA A 35 -5.953 -3.660 -10.856 1.00 0.00 N ATOM 497 CA ALA A 35 -5.650 -3.318 -9.481 1.00 0.00 C ATOM 498 C ALA A 35 -5.635 -4.509 -8.552 1.00 0.00 C ATOM 499 O ALA A 35 -4.632 -4.774 -7.891 1.00 0.00 O ATOM 500 CB ALA A 35 -6.738 -2.391 -8.962 1.00 0.00 C ATOM 0 H ALA A 35 -6.662 -3.062 -11.280 1.00 0.00 H new ATOM 0 HA ALA A 35 -4.657 -2.868 -9.489 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.525 -2.124 -7.927 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -6.768 -1.488 -9.571 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -7.702 -2.896 -9.015 1.00 0.00 H new ATOM 506 N GLU A 36 -6.758 -5.190 -8.479 1.00 0.00 N ATOM 507 CA GLU A 36 -6.861 -6.327 -7.576 1.00 0.00 C ATOM 508 C GLU A 36 -6.689 -7.665 -8.278 1.00 0.00 C ATOM 509 O GLU A 36 -7.427 -8.609 -8.030 1.00 0.00 O ATOM 510 CB GLU A 36 -8.195 -6.283 -6.844 1.00 0.00 C ATOM 511 CG GLU A 36 -8.282 -5.001 -6.020 1.00 0.00 C ATOM 512 CD GLU A 36 -7.238 -5.011 -4.907 1.00 0.00 C ATOM 513 OE1 GLU A 36 -6.928 -3.945 -4.401 1.00 0.00 O ATOM 514 OE2 GLU A 36 -6.764 -6.085 -4.575 1.00 0.00 O ATOM 0 H GLU A 36 -7.599 -4.987 -9.019 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.040 -6.244 -6.864 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.016 -6.324 -7.560 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.294 -7.153 -6.195 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -8.127 -4.136 -6.665 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -9.279 -4.904 -5.591 1.00 0.00 H new ATOM 521 N CYS A 37 -5.732 -7.743 -9.210 1.00 0.00 N ATOM 522 CA CYS A 37 -5.528 -8.976 -9.957 1.00 0.00 C ATOM 523 C CYS A 37 -6.840 -9.404 -10.591 1.00 0.00 C ATOM 524 O CYS A 37 -7.175 -10.580 -10.632 1.00 0.00 O ATOM 525 CB CYS A 37 -4.963 -10.089 -9.045 1.00 0.00 C ATOM 526 SG CYS A 37 -3.381 -10.669 -9.657 1.00 0.00 S ATOM 0 H CYS A 37 -5.101 -6.980 -9.457 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.795 -8.798 -10.744 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.849 -9.710 -8.029 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.667 -10.920 -8.998 1.00 0.00 H new ATOM 531 N PHE A 38 -7.571 -8.460 -11.135 1.00 0.00 N ATOM 532 CA PHE A 38 -8.810 -8.767 -11.804 1.00 0.00 C ATOM 533 C PHE A 38 -9.881 -9.149 -10.807 1.00 0.00 C ATOM 534 O PHE A 38 -10.974 -9.552 -11.194 1.00 0.00 O ATOM 535 CB PHE A 38 -8.620 -9.869 -12.885 1.00 0.00 C ATOM 536 CG PHE A 38 -7.162 -9.924 -13.293 1.00 0.00 C ATOM 537 CD1 PHE A 38 -6.446 -11.128 -13.230 1.00 0.00 C ATOM 538 CD2 PHE A 38 -6.521 -8.770 -13.731 1.00 0.00 C ATOM 539 CE1 PHE A 38 -5.103 -11.167 -13.598 1.00 0.00 C ATOM 540 CE2 PHE A 38 -5.179 -8.819 -14.096 1.00 0.00 C ATOM 541 CZ PHE A 38 -4.473 -10.012 -14.041 1.00 0.00 C ATOM 0 H PHE A 38 -7.327 -7.470 -11.127 1.00 0.00 H new ATOM 0 HA PHE A 38 -9.140 -7.865 -12.320 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -8.937 -10.836 -12.495 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -9.244 -9.655 -13.752 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -6.938 -12.029 -12.895 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -7.064 -7.838 -13.788 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.553 -12.094 -13.539 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -4.682 -7.919 -14.426 1.00 0.00 H new ATOM 0 HZ PHE A 38 -3.436 -10.042 -14.342 1.00 0.00 H new ATOM 551 N ARG A 39 -9.584 -8.994 -9.513 1.00 0.00 N ATOM 552 CA ARG A 39 -10.519 -9.296 -8.448 1.00 0.00 C ATOM 553 C ARG A 39 -11.198 -7.996 -8.024 1.00 0.00 C ATOM 554 O ARG A 39 -10.896 -7.424 -6.981 1.00 0.00 O ATOM 555 CB ARG A 39 -9.787 -9.936 -7.258 1.00 0.00 C ATOM 556 CG ARG A 39 -10.803 -10.561 -6.317 1.00 0.00 C ATOM 557 CD ARG A 39 -10.076 -11.169 -5.118 1.00 0.00 C ATOM 558 NE ARG A 39 -9.227 -12.269 -5.555 1.00 0.00 N ATOM 559 CZ ARG A 39 -9.729 -13.481 -5.762 1.00 0.00 C ATOM 560 NH1 ARG A 39 -8.950 -14.453 -6.151 1.00 0.00 N ATOM 561 NH2 ARG A 39 -11.002 -13.699 -5.580 1.00 0.00 N ATOM 0 H ARG A 39 -8.681 -8.653 -9.183 1.00 0.00 H new ATOM 0 HA ARG A 39 -11.267 -10.007 -8.798 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -9.088 -10.694 -7.612 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -9.201 -9.184 -6.730 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -11.516 -9.808 -5.981 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -11.374 -11.329 -6.838 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -9.473 -10.407 -4.624 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -10.800 -11.526 -4.386 1.00 0.00 H new ATOM 0 HE ARG A 39 -8.231 -12.106 -5.704 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -7.955 -14.282 -6.296 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -9.336 -15.384 -6.310 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -11.612 -12.939 -5.279 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -11.388 -14.630 -5.739 1.00 0.00 H new ATOM 575 N ASN A 40 -12.133 -7.561 -8.861 1.00 0.00 N ATOM 576 CA ASN A 40 -12.873 -6.316 -8.579 1.00 0.00 C ATOM 577 C ASN A 40 -14.174 -6.284 -9.357 1.00 0.00 C ATOM 578 O ASN A 40 -14.421 -7.133 -10.221 1.00 0.00 O ATOM 579 CB ASN A 40 -11.983 -5.120 -8.922 1.00 0.00 C ATOM 580 CG ASN A 40 -11.473 -5.239 -10.344 1.00 0.00 C ATOM 581 OD1 ASN A 40 -12.184 -5.698 -11.227 1.00 0.00 O ATOM 582 ND2 ASN A 40 -10.259 -4.856 -10.614 1.00 0.00 N ATOM 0 H ASN A 40 -12.400 -8.033 -9.725 1.00 0.00 H new ATOM 0 HA ASN A 40 -13.130 -6.269 -7.521 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -12.545 -4.194 -8.806 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -11.143 -5.072 -8.229 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -9.898 -4.938 -11.564 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -9.669 -4.474 -9.875 1.00 0.00 H new ATOM 589 N ASP A 41 -15.037 -5.315 -9.017 1.00 0.00 N ATOM 590 CA ASP A 41 -16.320 -5.213 -9.672 1.00 0.00 C ATOM 591 C ASP A 41 -16.120 -4.787 -11.108 1.00 0.00 C ATOM 592 O ASP A 41 -16.891 -5.205 -11.964 1.00 0.00 O ATOM 593 CB ASP A 41 -17.215 -4.214 -8.926 1.00 0.00 C ATOM 594 CG ASP A 41 -17.321 -4.589 -7.455 1.00 0.00 C ATOM 595 OD1 ASP A 41 -17.210 -5.762 -7.155 1.00 0.00 O ATOM 596 OD2 ASP A 41 -17.500 -3.689 -6.647 1.00 0.00 O ATOM 0 H ASP A 41 -14.861 -4.609 -8.303 1.00 0.00 H new ATOM 0 HA ASP A 41 -16.813 -6.185 -9.660 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -16.806 -3.208 -9.022 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -18.208 -4.199 -9.376 1.00 0.00 H new ATOM 601 N VAL A 42 -15.100 -3.997 -11.423 1.00 0.00 N ATOM 602 CA VAL A 42 -14.851 -3.589 -12.783 1.00 0.00 C ATOM 603 C VAL A 42 -14.553 -4.813 -13.632 1.00 0.00 C ATOM 604 O VAL A 42 -15.071 -4.946 -14.739 1.00 0.00 O ATOM 605 CB VAL A 42 -13.686 -2.592 -12.822 1.00 0.00 C ATOM 606 CG1 VAL A 42 -13.163 -2.453 -14.241 1.00 0.00 C ATOM 607 CG2 VAL A 42 -14.143 -1.224 -12.318 1.00 0.00 C ATOM 0 H VAL A 42 -14.434 -3.629 -10.744 1.00 0.00 H new ATOM 0 HA VAL A 42 -15.734 -3.094 -13.188 1.00 0.00 H new ATOM 0 HB VAL A 42 -12.891 -2.967 -12.177 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -12.336 -1.743 -14.256 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -12.815 -3.423 -14.597 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -13.962 -2.094 -14.890 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -13.306 -0.526 -12.351 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -14.950 -0.854 -12.951 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -14.500 -1.315 -11.292 1.00 0.00 H new ATOM 617 N TYR A 43 -13.734 -5.719 -13.103 1.00 0.00 N ATOM 618 CA TYR A 43 -13.393 -6.930 -13.809 1.00 0.00 C ATOM 619 C TYR A 43 -14.671 -7.654 -14.154 1.00 0.00 C ATOM 620 O TYR A 43 -14.870 -8.068 -15.296 1.00 0.00 O ATOM 621 CB TYR A 43 -12.503 -7.825 -12.920 1.00 0.00 C ATOM 622 CG TYR A 43 -12.419 -9.219 -13.500 1.00 0.00 C ATOM 623 CD1 TYR A 43 -13.125 -10.269 -12.895 1.00 0.00 C ATOM 624 CD2 TYR A 43 -11.651 -9.460 -14.638 1.00 0.00 C ATOM 625 CE1 TYR A 43 -13.065 -11.557 -13.438 1.00 0.00 C ATOM 626 CE2 TYR A 43 -11.589 -10.749 -15.178 1.00 0.00 C ATOM 627 CZ TYR A 43 -12.294 -11.796 -14.578 1.00 0.00 C ATOM 628 OH TYR A 43 -12.231 -13.064 -15.117 1.00 0.00 O ATOM 0 H TYR A 43 -13.298 -5.628 -12.185 1.00 0.00 H new ATOM 0 HA TYR A 43 -12.842 -6.691 -14.718 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -11.504 -7.395 -12.843 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -12.911 -7.867 -11.910 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -13.715 -10.083 -12.010 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -11.104 -8.652 -15.102 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -13.614 -12.365 -12.977 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -10.995 -10.935 -16.061 1.00 0.00 H new ATOM 0 HH TYR A 43 -12.093 -13.001 -16.085 1.00 0.00 H new ATOM 638 N THR A 44 -15.539 -7.808 -13.168 1.00 0.00 N ATOM 639 CA THR A 44 -16.787 -8.501 -13.405 1.00 0.00 C ATOM 640 C THR A 44 -17.586 -7.837 -14.519 1.00 0.00 C ATOM 641 O THR A 44 -18.011 -8.489 -15.453 1.00 0.00 O ATOM 642 CB THR A 44 -17.621 -8.598 -12.123 1.00 0.00 C ATOM 643 OG1 THR A 44 -16.948 -9.447 -11.206 1.00 0.00 O ATOM 644 CG2 THR A 44 -19.009 -9.182 -12.442 1.00 0.00 C ATOM 0 H THR A 44 -15.404 -7.469 -12.215 1.00 0.00 H new ATOM 0 HA THR A 44 -16.542 -9.514 -13.725 1.00 0.00 H new ATOM 0 HB THR A 44 -17.748 -7.605 -11.691 1.00 0.00 H new ATOM 0 HG1 THR A 44 -17.471 -9.516 -10.380 1.00 0.00 H new ATOM 0 HG21 THR A 44 -19.595 -9.248 -11.526 1.00 0.00 H new ATOM 0 HG22 THR A 44 -19.521 -8.535 -13.155 1.00 0.00 H new ATOM 0 HG23 THR A 44 -18.895 -10.177 -12.872 1.00 0.00 H new ATOM 652 N ALA A 45 -17.764 -6.508 -14.413 1.00 0.00 N ATOM 653 CA ALA A 45 -18.488 -5.677 -15.375 1.00 0.00 C ATOM 654 C ALA A 45 -17.858 -5.820 -16.745 1.00 0.00 C ATOM 655 O ALA A 45 -18.556 -5.990 -17.741 1.00 0.00 O ATOM 656 CB ALA A 45 -18.325 -4.211 -14.862 1.00 0.00 C ATOM 0 H ALA A 45 -17.394 -5.972 -13.628 1.00 0.00 H new ATOM 0 HA ALA A 45 -19.537 -5.962 -15.459 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -18.844 -3.530 -15.536 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -18.750 -4.126 -13.862 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -17.267 -3.953 -14.829 1.00 0.00 H new ATOM 662 N CYS A 46 -16.518 -5.769 -16.781 1.00 0.00 N ATOM 663 CA CYS A 46 -15.809 -5.912 -18.054 1.00 0.00 C ATOM 664 C CYS A 46 -15.947 -7.330 -18.598 1.00 0.00 C ATOM 665 O CYS A 46 -16.181 -7.546 -19.795 1.00 0.00 O ATOM 666 CB CYS A 46 -14.320 -5.502 -17.910 1.00 0.00 C ATOM 667 SG CYS A 46 -14.242 -3.890 -17.085 1.00 0.00 S ATOM 0 H CYS A 46 -15.920 -5.634 -15.966 1.00 0.00 H new ATOM 0 HA CYS A 46 -16.268 -5.236 -18.775 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -13.776 -6.249 -17.333 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -13.846 -5.449 -18.890 1.00 0.00 H new ATOM 672 N HIS A 47 -15.796 -8.301 -17.702 1.00 0.00 N ATOM 673 CA HIS A 47 -15.879 -9.699 -18.084 1.00 0.00 C ATOM 674 C HIS A 47 -17.284 -10.048 -18.531 1.00 0.00 C ATOM 675 O HIS A 47 -17.466 -10.751 -19.524 1.00 0.00 O ATOM 676 CB HIS A 47 -15.466 -10.590 -16.911 1.00 0.00 C ATOM 677 CG HIS A 47 -15.345 -12.013 -17.377 1.00 0.00 C ATOM 678 ND1 HIS A 47 -15.962 -13.064 -16.716 1.00 0.00 N ATOM 679 CD2 HIS A 47 -14.684 -12.577 -18.440 1.00 0.00 C ATOM 680 CE1 HIS A 47 -15.663 -14.194 -17.382 1.00 0.00 C ATOM 681 NE2 HIS A 47 -14.886 -13.954 -18.441 1.00 0.00 N ATOM 0 H HIS A 47 -15.616 -8.142 -16.711 1.00 0.00 H new ATOM 0 HA HIS A 47 -15.198 -9.870 -18.918 1.00 0.00 H new ATOM 0 HB2 HIS A 47 -14.516 -10.249 -16.500 1.00 0.00 H new ATOM 0 HB3 HIS A 47 -16.203 -10.520 -16.111 1.00 0.00 H new ATOM 0 HD1 HIS A 47 -16.538 -12.993 -15.877 1.00 0.00 H new ATOM 0 HD2 HIS A 47 -14.096 -12.034 -19.166 1.00 0.00 H new ATOM 0 HE1 HIS A 47 -16.009 -15.176 -17.095 1.00 0.00 H new ATOM 689 N GLU A 48 -18.275 -9.559 -17.797 1.00 0.00 N ATOM 690 CA GLU A 48 -19.664 -9.823 -18.115 1.00 0.00 C ATOM 691 C GLU A 48 -20.069 -9.113 -19.394 1.00 0.00 C ATOM 692 O GLU A 48 -21.004 -9.530 -20.078 1.00 0.00 O ATOM 693 CB GLU A 48 -20.561 -9.386 -16.962 1.00 0.00 C ATOM 694 CG GLU A 48 -20.186 -10.175 -15.685 1.00 0.00 C ATOM 695 CD GLU A 48 -20.855 -11.547 -15.664 1.00 0.00 C ATOM 696 OE1 GLU A 48 -20.521 -12.326 -14.787 1.00 0.00 O ATOM 697 OE2 GLU A 48 -21.687 -11.802 -16.520 1.00 0.00 O ATOM 0 H GLU A 48 -18.137 -8.974 -16.973 1.00 0.00 H new ATOM 0 HA GLU A 48 -19.782 -10.896 -18.267 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -20.449 -8.316 -16.786 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -21.607 -9.560 -17.215 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -19.104 -10.295 -15.634 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -20.486 -9.608 -14.804 1.00 0.00 H new ATOM 704 N ALA A 49 -19.378 -8.007 -19.694 1.00 0.00 N ATOM 705 CA ALA A 49 -19.685 -7.212 -20.866 1.00 0.00 C ATOM 706 C ALA A 49 -19.127 -7.869 -22.116 1.00 0.00 C ATOM 707 O ALA A 49 -19.614 -7.629 -23.220 1.00 0.00 O ATOM 708 CB ALA A 49 -19.080 -5.814 -20.719 1.00 0.00 C ATOM 0 H ALA A 49 -18.603 -7.650 -19.134 1.00 0.00 H new ATOM 0 HA ALA A 49 -20.769 -7.137 -20.957 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -19.314 -5.221 -21.603 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -19.496 -5.329 -19.836 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -17.998 -5.895 -20.613 1.00 0.00 H new ATOM 714 N GLN A 50 -18.106 -8.715 -21.940 1.00 0.00 N ATOM 715 CA GLN A 50 -17.505 -9.413 -23.077 1.00 0.00 C ATOM 716 C GLN A 50 -18.189 -10.763 -23.280 1.00 0.00 C ATOM 717 O GLN A 50 -18.414 -11.512 -22.329 1.00 0.00 O ATOM 718 CB GLN A 50 -16.007 -9.583 -22.847 1.00 0.00 C ATOM 719 CG GLN A 50 -15.323 -8.224 -22.899 1.00 0.00 C ATOM 720 CD GLN A 50 -13.844 -8.382 -22.578 1.00 0.00 C ATOM 721 OE1 GLN A 50 -13.484 -8.765 -21.464 1.00 0.00 O ATOM 722 NE2 GLN A 50 -12.961 -8.113 -23.495 1.00 0.00 N ATOM 0 H GLN A 50 -17.685 -8.929 -21.036 1.00 0.00 H new ATOM 0 HA GLN A 50 -17.646 -8.822 -23.982 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -15.829 -10.054 -21.880 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -15.585 -10.243 -23.605 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -15.445 -7.782 -23.888 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -15.789 -7.544 -22.186 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -13.263 -7.796 -24.416 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -11.967 -8.219 -23.293 1.00 0.00 H new ATOM 731 N LYS A 51 -18.483 -11.074 -24.542 1.00 0.00 N ATOM 732 CA LYS A 51 -19.111 -12.345 -24.888 1.00 0.00 C ATOM 733 C LYS A 51 -18.094 -13.479 -24.783 1.00 0.00 C ATOM 734 O LYS A 51 -16.919 -13.213 -24.981 1.00 0.00 O ATOM 735 CB LYS A 51 -19.658 -12.288 -26.317 1.00 0.00 C ATOM 736 CG LYS A 51 -20.562 -11.062 -26.477 1.00 0.00 C ATOM 737 CD LYS A 51 -21.806 -11.204 -25.589 1.00 0.00 C ATOM 738 CE LYS A 51 -22.887 -10.233 -26.059 1.00 0.00 C ATOM 739 NZ LYS A 51 -22.406 -8.836 -25.879 1.00 0.00 N ATOM 0 H LYS A 51 -18.296 -10.464 -25.338 1.00 0.00 H new ATOM 0 HA LYS A 51 -19.930 -12.528 -24.193 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -18.835 -12.240 -27.030 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -20.219 -13.196 -26.538 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -20.014 -10.159 -26.207 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -20.860 -10.954 -27.520 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -22.180 -12.227 -25.631 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -21.548 -11.001 -24.550 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -23.125 -10.416 -27.107 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -23.804 -10.390 -25.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -23.204 -8.178 -25.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -21.994 -8.730 -24.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -21.683 -8.623 -26.596 1.00 0.00 H new