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 124:sc= 1.35 USER MOD Single : A 13 GLN : amide:sc= -2.5! K(o=-2.5!,f=-1.3) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -1.86! K(o=-1.9!,f=-1) USER MOD Single : A 22 ASN : amide:sc= 0.458 X(o=0.46,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.146 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot -53:sc= 1.16 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0.0321 USER MOD Single : A 46 GLN : amide:sc= -0.0814 K(o=-0.081,f=-1.7!) USER MOD Single : A 47 THR OG1 : rot -130:sc= 0.0989 USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 49 LYS NZ :NH3+ 161:sc=-0.00961 (180deg=-0.133) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= 0.292 K(o=0.29,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 9 10.740 -2.238 0.652 1.00 0.00 N ATOM 105 CA PRO A 9 10.014 -2.579 1.869 1.00 0.00 C ATOM 106 C PRO A 9 10.300 -4.010 2.302 1.00 0.00 C ATOM 107 O PRO A 9 9.862 -4.968 1.659 1.00 0.00 O ATOM 108 CB PRO A 9 8.533 -2.411 1.487 1.00 0.00 C ATOM 109 CG PRO A 9 8.531 -1.812 0.117 1.00 0.00 C ATOM 110 CD PRO A 9 9.844 -2.187 -0.509 1.00 0.00 C ATOM 0 HA PRO A 9 10.305 -1.950 2.710 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.016 -3.370 1.495 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.017 -1.765 2.197 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.697 -2.192 -0.472 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.419 -0.729 0.166 1.00 0.00 H new ATOM 0 HD2 PRO A 9 9.790 -3.146 -1.024 1.00 0.00 H new ATOM 0 HD3 PRO A 9 10.170 -1.450 -1.243 1.00 0.00 H new ATOM 118 N THR A 10 11.051 -4.142 3.382 1.00 0.00 N ATOM 119 CA THR A 10 11.435 -5.439 3.904 1.00 0.00 C ATOM 120 C THR A 10 10.255 -6.141 4.577 1.00 0.00 C ATOM 121 O THR A 10 9.142 -5.612 4.608 1.00 0.00 O ATOM 122 CB THR A 10 12.584 -5.269 4.908 1.00 0.00 C ATOM 123 OG1 THR A 10 12.468 -3.992 5.554 1.00 0.00 O ATOM 124 CG2 THR A 10 13.928 -5.356 4.204 1.00 0.00 C ATOM 0 H THR A 10 11.410 -3.353 3.920 1.00 0.00 H new ATOM 0 HA THR A 10 11.762 -6.060 3.070 1.00 0.00 H new ATOM 0 HB THR A 10 12.523 -6.068 5.647 1.00 0.00 H new ATOM 0 HG1 THR A 10 12.430 -4.119 6.525 1.00 0.00 H new ATOM 0 HG21 THR A 10 14.729 -5.233 4.933 1.00 0.00 H new ATOM 0 HG22 THR A 10 14.023 -6.328 3.721 1.00 0.00 H new ATOM 0 HG23 THR A 10 13.997 -4.569 3.453 1.00 0.00 H new ATOM 132 N GLU A 11 10.504 -7.327 5.122 1.00 0.00 N ATOM 133 CA GLU A 11 9.466 -8.112 5.786 1.00 0.00 C ATOM 134 C GLU A 11 8.842 -7.323 6.936 1.00 0.00 C ATOM 135 O GLU A 11 7.624 -7.333 7.119 1.00 0.00 O ATOM 136 CB GLU A 11 10.054 -9.425 6.306 1.00 0.00 C ATOM 137 CG GLU A 11 9.015 -10.406 6.821 1.00 0.00 C ATOM 138 CD GLU A 11 9.268 -10.805 8.258 1.00 0.00 C ATOM 139 OE1 GLU A 11 10.161 -11.646 8.496 1.00 0.00 O ATOM 140 OE2 GLU A 11 8.579 -10.282 9.157 1.00 0.00 O ATOM 0 H GLU A 11 11.423 -7.770 5.117 1.00 0.00 H new ATOM 0 HA GLU A 11 8.684 -8.334 5.059 1.00 0.00 H new ATOM 0 HB2 GLU A 11 10.621 -9.899 5.505 1.00 0.00 H new ATOM 0 HB3 GLU A 11 10.758 -9.203 7.108 1.00 0.00 H new ATOM 0 HG2 GLU A 11 8.024 -9.959 6.739 1.00 0.00 H new ATOM 0 HG3 GLU A 11 9.016 -11.297 6.193 1.00 0.00 H new ATOM 147 N ASP A 12 9.684 -6.625 7.692 1.00 0.00 N ATOM 148 CA ASP A 12 9.217 -5.801 8.806 1.00 0.00 C ATOM 149 C ASP A 12 8.407 -4.618 8.291 1.00 0.00 C ATOM 150 O ASP A 12 7.435 -4.196 8.916 1.00 0.00 O ATOM 151 CB ASP A 12 10.393 -5.292 9.654 1.00 0.00 C ATOM 152 CG ASP A 12 11.696 -5.228 8.882 1.00 0.00 C ATOM 153 OD1 ASP A 12 11.897 -4.267 8.113 1.00 0.00 O ATOM 154 OD2 ASP A 12 12.524 -6.151 9.036 1.00 0.00 O ATOM 0 H ASP A 12 10.695 -6.612 7.555 1.00 0.00 H new ATOM 0 HA ASP A 12 8.582 -6.426 9.435 1.00 0.00 H new ATOM 0 HB2 ASP A 12 10.155 -4.300 10.037 1.00 0.00 H new ATOM 0 HB3 ASP A 12 10.520 -5.945 10.518 1.00 0.00 H new ATOM 159 N GLN A 13 8.800 -4.099 7.138 1.00 0.00 N ATOM 160 CA GLN A 13 8.112 -2.963 6.541 1.00 0.00 C ATOM 161 C GLN A 13 6.759 -3.380 5.991 1.00 0.00 C ATOM 162 O GLN A 13 5.758 -2.689 6.179 1.00 0.00 O ATOM 163 CB GLN A 13 8.960 -2.352 5.430 1.00 0.00 C ATOM 164 CG GLN A 13 9.552 -1.015 5.817 1.00 0.00 C ATOM 165 CD GLN A 13 8.484 0.009 6.152 1.00 0.00 C ATOM 166 OE1 GLN A 13 7.455 0.094 5.484 1.00 0.00 O ATOM 167 NE2 GLN A 13 8.727 0.798 7.185 1.00 0.00 N ATOM 0 H GLN A 13 9.592 -4.446 6.596 1.00 0.00 H new ATOM 0 HA GLN A 13 7.955 -2.216 7.319 1.00 0.00 H new ATOM 0 HB2 GLN A 13 9.765 -3.040 5.172 1.00 0.00 H new ATOM 0 HB3 GLN A 13 8.348 -2.229 4.537 1.00 0.00 H new ATOM 0 HG2 GLN A 13 10.210 -1.146 6.676 1.00 0.00 H new ATOM 0 HG3 GLN A 13 10.167 -0.641 4.999 1.00 0.00 H new ATOM 0 HE21 GLN A 13 9.594 0.695 7.713 1.00 0.00 H new ATOM 0 HE22 GLN A 13 8.048 1.510 7.454 1.00 0.00 H new ATOM 176 N VAL A 14 6.741 -4.525 5.325 1.00 0.00 N ATOM 177 CA VAL A 14 5.520 -5.076 4.763 1.00 0.00 C ATOM 178 C VAL A 14 4.508 -5.350 5.871 1.00 0.00 C ATOM 179 O VAL A 14 3.301 -5.276 5.654 1.00 0.00 O ATOM 180 CB VAL A 14 5.816 -6.373 3.971 1.00 0.00 C ATOM 181 CG1 VAL A 14 4.537 -7.125 3.636 1.00 0.00 C ATOM 182 CG2 VAL A 14 6.584 -6.047 2.698 1.00 0.00 C ATOM 0 H VAL A 14 7.570 -5.096 5.160 1.00 0.00 H new ATOM 0 HA VAL A 14 5.098 -4.345 4.074 1.00 0.00 H new ATOM 0 HB VAL A 14 6.427 -7.019 4.602 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.782 -8.030 3.080 1.00 0.00 H new ATOM 0 HG12 VAL A 14 4.021 -7.394 4.558 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.890 -6.491 3.030 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.786 -6.967 2.149 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.990 -5.377 2.076 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.526 -5.563 2.955 1.00 0.00 H new ATOM 192 N GLU A 15 5.010 -5.615 7.072 1.00 0.00 N ATOM 193 CA GLU A 15 4.145 -5.893 8.210 1.00 0.00 C ATOM 194 C GLU A 15 3.291 -4.674 8.530 1.00 0.00 C ATOM 195 O GLU A 15 2.077 -4.778 8.721 1.00 0.00 O ATOM 196 CB GLU A 15 4.976 -6.283 9.430 1.00 0.00 C ATOM 197 CG GLU A 15 4.227 -7.167 10.409 1.00 0.00 C ATOM 198 CD GLU A 15 4.792 -7.103 11.812 1.00 0.00 C ATOM 199 OE1 GLU A 15 5.977 -7.448 11.996 1.00 0.00 O ATOM 200 OE2 GLU A 15 4.042 -6.729 12.741 1.00 0.00 O ATOM 0 H GLU A 15 6.008 -5.643 7.281 1.00 0.00 H new ATOM 0 HA GLU A 15 3.491 -6.726 7.952 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.875 -6.802 9.098 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.301 -5.378 9.944 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.179 -6.869 10.431 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.258 -8.198 10.057 1.00 0.00 H new ATOM 207 N ILE A 16 3.936 -3.518 8.567 1.00 0.00 N ATOM 208 CA ILE A 16 3.250 -2.263 8.815 1.00 0.00 C ATOM 209 C ILE A 16 2.385 -1.893 7.613 1.00 0.00 C ATOM 210 O ILE A 16 1.213 -1.540 7.759 1.00 0.00 O ATOM 211 CB ILE A 16 4.269 -1.133 9.095 1.00 0.00 C ATOM 212 CG1 ILE A 16 5.035 -1.421 10.387 1.00 0.00 C ATOM 213 CG2 ILE A 16 3.581 0.221 9.176 1.00 0.00 C ATOM 214 CD1 ILE A 16 6.489 -0.997 10.340 1.00 0.00 C ATOM 0 H ILE A 16 4.942 -3.425 8.427 1.00 0.00 H new ATOM 0 HA ILE A 16 2.614 -2.385 9.691 1.00 0.00 H new ATOM 0 HB ILE A 16 4.975 -1.100 8.265 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.543 -0.908 11.213 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.984 -2.489 10.599 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.323 0.995 9.374 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.080 0.432 8.231 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.847 0.208 9.981 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.968 -1.233 11.291 1.00 0.00 H new ATOM 0 HD12 ILE A 16 6.997 -1.529 9.536 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.549 0.076 10.160 1.00 0.00 H new ATOM 226 N LEU A 17 2.966 -2.019 6.427 1.00 0.00 N ATOM 227 CA LEU A 17 2.304 -1.633 5.189 1.00 0.00 C ATOM 228 C LEU A 17 1.024 -2.429 4.952 1.00 0.00 C ATOM 229 O LEU A 17 -0.031 -1.852 4.672 1.00 0.00 O ATOM 230 CB LEU A 17 3.258 -1.816 4.009 1.00 0.00 C ATOM 231 CG LEU A 17 3.587 -0.541 3.232 1.00 0.00 C ATOM 232 CD1 LEU A 17 3.558 0.670 4.146 1.00 0.00 C ATOM 233 CD2 LEU A 17 4.940 -0.674 2.561 1.00 0.00 C ATOM 0 H LEU A 17 3.907 -2.391 6.297 1.00 0.00 H new ATOM 0 HA LEU A 17 2.026 -0.583 5.278 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.188 -2.247 4.379 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.823 -2.540 3.320 1.00 0.00 H new ATOM 0 HG LEU A 17 2.829 -0.399 2.462 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.795 1.565 3.571 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.565 0.772 4.583 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.293 0.544 4.941 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.164 0.240 2.010 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.707 -0.839 3.318 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.923 -1.518 1.872 1.00 0.00 H new ATOM 245 N GLU A 18 1.119 -3.749 5.075 1.00 0.00 N ATOM 246 CA GLU A 18 -0.023 -4.624 4.846 1.00 0.00 C ATOM 247 C GLU A 18 -1.144 -4.307 5.823 1.00 0.00 C ATOM 248 O GLU A 18 -2.318 -4.296 5.449 1.00 0.00 O ATOM 249 CB GLU A 18 0.382 -6.092 4.973 1.00 0.00 C ATOM 250 CG GLU A 18 -0.435 -7.021 4.091 1.00 0.00 C ATOM 251 CD GLU A 18 0.103 -7.117 2.677 1.00 0.00 C ATOM 252 OE1 GLU A 18 1.256 -7.565 2.507 1.00 0.00 O ATOM 253 OE2 GLU A 18 -0.635 -6.763 1.732 1.00 0.00 O ATOM 0 H GLU A 18 1.977 -4.236 5.333 1.00 0.00 H new ATOM 0 HA GLU A 18 -0.381 -4.450 3.831 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.437 -6.194 4.717 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.275 -6.402 6.012 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.451 -8.016 4.536 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.466 -6.669 4.059 1.00 0.00 H new ATOM 260 N TYR A 19 -0.776 -4.040 7.072 1.00 0.00 N ATOM 261 CA TYR A 19 -1.752 -3.659 8.080 1.00 0.00 C ATOM 262 C TYR A 19 -2.399 -2.330 7.704 1.00 0.00 C ATOM 263 O TYR A 19 -3.622 -2.205 7.716 1.00 0.00 O ATOM 264 CB TYR A 19 -1.097 -3.557 9.467 1.00 0.00 C ATOM 265 CG TYR A 19 -1.907 -2.750 10.460 1.00 0.00 C ATOM 266 CD1 TYR A 19 -3.077 -3.260 11.010 1.00 0.00 C ATOM 267 CD2 TYR A 19 -1.512 -1.470 10.831 1.00 0.00 C ATOM 268 CE1 TYR A 19 -3.831 -2.517 11.896 1.00 0.00 C ATOM 269 CE2 TYR A 19 -2.257 -0.723 11.721 1.00 0.00 C ATOM 270 CZ TYR A 19 -3.416 -1.250 12.249 1.00 0.00 C ATOM 271 OH TYR A 19 -4.173 -0.502 13.121 1.00 0.00 O ATOM 0 H TYR A 19 0.187 -4.081 7.407 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.521 -4.431 8.123 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.947 -4.561 9.864 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.111 -3.105 9.362 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.402 -4.254 10.740 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.607 -1.053 10.416 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.741 -2.926 12.310 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.934 0.268 12.002 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.742 0.366 13.267 1.00 0.00 H new ATOM 281 N ASN A 20 -1.566 -1.346 7.366 1.00 0.00 N ATOM 282 CA ASN A 20 -2.048 -0.017 7.002 1.00 0.00 C ATOM 283 C ASN A 20 -3.068 -0.088 5.876 1.00 0.00 C ATOM 284 O ASN A 20 -4.224 0.264 6.072 1.00 0.00 O ATOM 285 CB ASN A 20 -0.883 0.881 6.576 1.00 0.00 C ATOM 286 CG ASN A 20 -0.098 1.427 7.753 1.00 0.00 C ATOM 287 OD1 ASN A 20 0.815 2.232 7.588 1.00 0.00 O ATOM 288 ND2 ASN A 20 -0.454 0.993 8.952 1.00 0.00 N ATOM 0 H ASN A 20 -0.551 -1.446 7.337 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.529 0.408 7.883 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.212 0.315 5.929 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.269 1.712 5.986 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.036 1.328 9.782 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -1.218 0.324 9.046 1.00 0.00 H new ATOM 295 N PHE A 21 -2.647 -0.607 4.726 1.00 0.00 N ATOM 296 CA PHE A 21 -3.483 -0.619 3.524 1.00 0.00 C ATOM 297 C PHE A 21 -4.815 -1.320 3.777 1.00 0.00 C ATOM 298 O PHE A 21 -5.874 -0.824 3.385 1.00 0.00 O ATOM 299 CB PHE A 21 -2.727 -1.301 2.371 1.00 0.00 C ATOM 300 CG PHE A 21 -3.563 -1.601 1.149 1.00 0.00 C ATOM 301 CD1 PHE A 21 -4.350 -2.743 1.081 1.00 0.00 C ATOM 302 CD2 PHE A 21 -3.556 -0.737 0.069 1.00 0.00 C ATOM 303 CE1 PHE A 21 -5.116 -3.010 -0.037 1.00 0.00 C ATOM 304 CE2 PHE A 21 -4.319 -1.001 -1.054 1.00 0.00 C ATOM 305 CZ PHE A 21 -5.101 -2.138 -1.107 1.00 0.00 C ATOM 0 H PHE A 21 -1.727 -1.028 4.599 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.702 0.413 3.250 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -1.894 -0.663 2.075 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -2.300 -2.234 2.738 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -4.363 -3.431 1.913 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -2.947 0.155 0.103 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -5.726 -3.900 -0.074 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.303 -0.317 -1.890 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.699 -2.344 -1.983 1.00 0.00 H new ATOM 315 N ASN A 22 -4.756 -2.454 4.456 1.00 0.00 N ATOM 316 CA ASN A 22 -5.933 -3.286 4.655 1.00 0.00 C ATOM 317 C ASN A 22 -6.890 -2.681 5.680 1.00 0.00 C ATOM 318 O ASN A 22 -8.074 -3.017 5.703 1.00 0.00 O ATOM 319 CB ASN A 22 -5.511 -4.686 5.105 1.00 0.00 C ATOM 320 CG ASN A 22 -5.309 -5.637 3.941 1.00 0.00 C ATOM 321 OD1 ASN A 22 -6.266 -6.198 3.405 1.00 0.00 O ATOM 322 ND2 ASN A 22 -4.058 -5.831 3.545 1.00 0.00 N ATOM 0 H ASN A 22 -3.904 -2.821 4.880 1.00 0.00 H new ATOM 0 HA ASN A 22 -6.460 -3.347 3.703 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -4.586 -4.616 5.677 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.269 -5.093 5.774 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -3.861 -6.464 2.770 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -3.293 -5.347 4.015 1.00 0.00 H new ATOM 329 N LYS A 23 -6.381 -1.782 6.521 1.00 0.00 N ATOM 330 CA LYS A 23 -7.174 -1.244 7.622 1.00 0.00 C ATOM 331 C LYS A 23 -7.232 0.284 7.606 1.00 0.00 C ATOM 332 O LYS A 23 -7.336 0.917 8.659 1.00 0.00 O ATOM 333 CB LYS A 23 -6.613 -1.725 8.964 1.00 0.00 C ATOM 334 CG LYS A 23 -6.444 -3.233 9.055 1.00 0.00 C ATOM 335 CD LYS A 23 -7.630 -3.882 9.745 1.00 0.00 C ATOM 336 CE LYS A 23 -7.206 -4.605 11.013 1.00 0.00 C ATOM 337 NZ LYS A 23 -7.424 -6.074 10.922 1.00 0.00 N ATOM 0 H LYS A 23 -5.431 -1.414 6.461 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.191 -1.614 7.492 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.647 -1.250 9.134 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.276 -1.394 9.763 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -6.331 -3.649 8.054 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.530 -3.466 9.602 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.372 -3.122 9.989 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.108 -4.587 9.065 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.152 -4.407 11.207 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.766 -4.208 11.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.121 -6.526 11.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.434 -6.266 10.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.870 -6.459 10.130 1.00 0.00 H new ATOM 351 N VAL A 24 -7.147 0.882 6.423 1.00 0.00 N ATOM 352 CA VAL A 24 -7.370 2.314 6.290 1.00 0.00 C ATOM 353 C VAL A 24 -8.601 2.571 5.409 1.00 0.00 C ATOM 354 O VAL A 24 -9.693 2.810 5.927 1.00 0.00 O ATOM 355 CB VAL A 24 -6.109 3.064 5.764 1.00 0.00 C ATOM 356 CG1 VAL A 24 -5.483 2.374 4.558 1.00 0.00 C ATOM 357 CG2 VAL A 24 -6.428 4.511 5.441 1.00 0.00 C ATOM 0 H VAL A 24 -6.927 0.401 5.551 1.00 0.00 H new ATOM 0 HA VAL A 24 -7.564 2.720 7.283 1.00 0.00 H new ATOM 0 HB VAL A 24 -5.374 3.040 6.569 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -4.608 2.936 4.231 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.182 1.363 4.833 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -6.210 2.329 3.747 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -5.530 5.009 5.076 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -7.201 4.551 4.674 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -6.783 5.015 6.340 1.00 0.00 H new ATOM 447 N PRO A 30 -3.041 11.632 -0.384 1.00 0.00 N ATOM 448 CA PRO A 30 -1.700 12.109 -0.026 1.00 0.00 C ATOM 449 C PRO A 30 -1.552 12.389 1.470 1.00 0.00 C ATOM 450 O PRO A 30 -0.519 12.079 2.064 1.00 0.00 O ATOM 451 CB PRO A 30 -1.561 13.403 -0.829 1.00 0.00 C ATOM 452 CG PRO A 30 -2.445 13.206 -2.007 1.00 0.00 C ATOM 453 CD PRO A 30 -3.612 12.407 -1.506 1.00 0.00 C ATOM 0 HA PRO A 30 -0.934 11.366 -0.247 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.868 14.269 -0.243 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -0.528 13.573 -1.132 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -2.771 14.162 -2.417 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.923 12.679 -2.805 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -4.427 13.051 -1.176 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -4.015 11.755 -2.281 1.00 0.00 H new ATOM 461 N THR A 31 -2.598 12.951 2.071 1.00 0.00 N ATOM 462 CA THR A 31 -2.597 13.260 3.494 1.00 0.00 C ATOM 463 C THR A 31 -2.360 11.997 4.323 1.00 0.00 C ATOM 464 O THR A 31 -1.494 11.968 5.198 1.00 0.00 O ATOM 465 CB THR A 31 -3.931 13.909 3.909 1.00 0.00 C ATOM 466 OG1 THR A 31 -4.898 13.730 2.866 1.00 0.00 O ATOM 467 CG2 THR A 31 -3.751 15.393 4.181 1.00 0.00 C ATOM 0 H THR A 31 -3.461 13.202 1.589 1.00 0.00 H new ATOM 0 HA THR A 31 -1.786 13.963 3.683 1.00 0.00 H new ATOM 0 HB THR A 31 -4.277 13.428 4.824 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.746 14.142 3.132 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.707 15.828 4.472 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.029 15.530 4.986 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.387 15.887 3.280 1.00 0.00 H new ATOM 475 N THR A 32 -3.119 10.951 4.011 1.00 0.00 N ATOM 476 CA THR A 32 -2.998 9.669 4.693 1.00 0.00 C ATOM 477 C THR A 32 -1.615 9.062 4.486 1.00 0.00 C ATOM 478 O THR A 32 -0.990 8.577 5.428 1.00 0.00 O ATOM 479 CB THR A 32 -4.061 8.675 4.179 1.00 0.00 C ATOM 480 OG1 THR A 32 -5.365 9.267 4.244 1.00 0.00 O ATOM 481 CG2 THR A 32 -4.047 7.385 4.986 1.00 0.00 C ATOM 0 H THR A 32 -3.832 10.969 3.282 1.00 0.00 H new ATOM 0 HA THR A 32 -3.152 9.853 5.756 1.00 0.00 H new ATOM 0 HB THR A 32 -3.820 8.436 3.143 1.00 0.00 H new ATOM 0 HG1 THR A 32 -6.031 8.628 3.914 1.00 0.00 H new ATOM 0 HG21 THR A 32 -4.807 6.706 4.599 1.00 0.00 H new ATOM 0 HG22 THR A 32 -3.066 6.916 4.906 1.00 0.00 H new ATOM 0 HG23 THR A 32 -4.258 7.608 6.032 1.00 0.00 H new ATOM 489 N LEU A 33 -1.134 9.120 3.251 1.00 0.00 N ATOM 490 CA LEU A 33 0.121 8.475 2.882 1.00 0.00 C ATOM 491 C LEU A 33 1.310 9.063 3.634 1.00 0.00 C ATOM 492 O LEU A 33 2.230 8.338 4.009 1.00 0.00 O ATOM 493 CB LEU A 33 0.349 8.585 1.376 1.00 0.00 C ATOM 494 CG LEU A 33 -0.106 7.370 0.567 1.00 0.00 C ATOM 495 CD1 LEU A 33 -0.199 7.717 -0.908 1.00 0.00 C ATOM 496 CD2 LEU A 33 0.840 6.200 0.779 1.00 0.00 C ATOM 0 H LEU A 33 -1.596 9.609 2.484 1.00 0.00 H new ATOM 0 HA LEU A 33 0.041 7.425 3.162 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.175 9.466 1.007 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.412 8.747 1.195 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.096 7.078 0.916 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.524 6.840 -1.468 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -0.918 8.524 -1.047 1.00 0.00 H new ATOM 0 HD13 LEU A 33 0.779 8.036 -1.269 1.00 0.00 H new ATOM 0 HD21 LEU A 33 0.499 5.346 0.195 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.843 6.481 0.459 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.858 5.933 1.836 1.00 0.00 H new ATOM 508 N CYS A 34 1.290 10.366 3.863 1.00 0.00 N ATOM 509 CA CYS A 34 2.405 11.034 4.518 1.00 0.00 C ATOM 510 C CYS A 34 2.539 10.617 5.985 1.00 0.00 C ATOM 511 O CYS A 34 3.646 10.341 6.453 1.00 0.00 O ATOM 512 CB CYS A 34 2.255 12.548 4.407 1.00 0.00 C ATOM 513 SG CYS A 34 2.304 13.165 2.707 1.00 0.00 S ATOM 0 H CYS A 34 0.518 10.981 3.607 1.00 0.00 H new ATOM 0 HA CYS A 34 3.317 10.727 4.007 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.311 12.844 4.864 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.050 13.025 4.980 1.00 0.00 H new ATOM 0 HG CYS A 34 3.376 12.726 2.117 1.00 0.00 H new ATOM 519 N LEU A 35 1.423 10.553 6.709 1.00 0.00 N ATOM 520 CA LEU A 35 1.482 10.231 8.133 1.00 0.00 C ATOM 521 C LEU A 35 1.831 8.762 8.357 1.00 0.00 C ATOM 522 O LEU A 35 2.571 8.436 9.284 1.00 0.00 O ATOM 523 CB LEU A 35 0.177 10.590 8.861 1.00 0.00 C ATOM 524 CG LEU A 35 -1.122 10.305 8.105 1.00 0.00 C ATOM 525 CD1 LEU A 35 -1.769 9.027 8.616 1.00 0.00 C ATOM 526 CD2 LEU A 35 -2.083 11.475 8.252 1.00 0.00 C ATOM 0 H LEU A 35 0.485 10.716 6.343 1.00 0.00 H new ATOM 0 HA LEU A 35 2.277 10.843 8.559 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.150 10.045 9.804 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.204 11.651 9.107 1.00 0.00 H new ATOM 0 HG LEU A 35 -0.885 10.174 7.049 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -2.692 8.841 8.066 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -1.086 8.190 8.471 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.994 9.132 9.677 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -3.004 11.260 7.710 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -2.311 11.628 9.307 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -1.624 12.376 7.845 1.00 0.00 H new ATOM 538 N ILE A 36 1.319 7.877 7.506 1.00 0.00 N ATOM 539 CA ILE A 36 1.602 6.451 7.653 1.00 0.00 C ATOM 540 C ILE A 36 3.052 6.146 7.288 1.00 0.00 C ATOM 541 O ILE A 36 3.698 5.318 7.931 1.00 0.00 O ATOM 542 CB ILE A 36 0.653 5.563 6.812 1.00 0.00 C ATOM 543 CG1 ILE A 36 0.695 5.960 5.334 1.00 0.00 C ATOM 544 CG2 ILE A 36 -0.770 5.649 7.351 1.00 0.00 C ATOM 545 CD1 ILE A 36 -0.135 5.068 4.437 1.00 0.00 C ATOM 0 H ILE A 36 0.715 8.116 6.719 1.00 0.00 H new ATOM 0 HA ILE A 36 1.432 6.210 8.702 1.00 0.00 H new ATOM 0 HB ILE A 36 0.993 4.531 6.891 1.00 0.00 H new ATOM 0 HG12 ILE A 36 0.345 6.987 5.234 1.00 0.00 H new ATOM 0 HG13 ILE A 36 1.730 5.941 4.992 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -1.426 5.019 6.749 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -0.788 5.307 8.386 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -1.115 6.682 7.304 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -0.055 5.413 3.406 1.00 0.00 H new ATOM 0 HD12 ILE A 36 0.229 4.043 4.506 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -1.178 5.105 4.752 1.00 0.00 H new ATOM 557 N ALA A 37 3.570 6.835 6.274 1.00 0.00 N ATOM 558 CA ALA A 37 4.964 6.677 5.883 1.00 0.00 C ATOM 559 C ALA A 37 5.881 7.135 7.006 1.00 0.00 C ATOM 560 O ALA A 37 6.860 6.464 7.340 1.00 0.00 O ATOM 561 CB ALA A 37 5.250 7.462 4.615 1.00 0.00 C ATOM 0 H ALA A 37 3.046 7.505 5.711 1.00 0.00 H new ATOM 0 HA ALA A 37 5.153 5.622 5.687 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.296 7.334 4.336 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.612 7.098 3.810 1.00 0.00 H new ATOM 0 HB3 ALA A 37 5.048 8.519 4.788 1.00 0.00 H new ATOM 567 N ALA A 38 5.541 8.274 7.601 1.00 0.00 N ATOM 568 CA ALA A 38 6.295 8.816 8.721 1.00 0.00 C ATOM 569 C ALA A 38 6.257 7.866 9.913 1.00 0.00 C ATOM 570 O ALA A 38 7.247 7.709 10.630 1.00 0.00 O ATOM 571 CB ALA A 38 5.746 10.179 9.117 1.00 0.00 C ATOM 0 H ALA A 38 4.741 8.842 7.322 1.00 0.00 H new ATOM 0 HA ALA A 38 7.333 8.931 8.408 1.00 0.00 H new ATOM 0 HB1 ALA A 38 6.320 10.573 9.956 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.824 10.862 8.272 1.00 0.00 H new ATOM 0 HB3 ALA A 38 4.700 10.080 9.407 1.00 0.00 H new ATOM 577 N GLU A 39 5.114 7.225 10.115 1.00 0.00 N ATOM 578 CA GLU A 39 4.948 6.285 11.213 1.00 0.00 C ATOM 579 C GLU A 39 5.732 5.003 10.960 1.00 0.00 C ATOM 580 O GLU A 39 6.348 4.451 11.873 1.00 0.00 O ATOM 581 CB GLU A 39 3.470 5.967 11.427 1.00 0.00 C ATOM 582 CG GLU A 39 2.786 6.914 12.399 1.00 0.00 C ATOM 583 CD GLU A 39 3.274 6.748 13.824 1.00 0.00 C ATOM 584 OE1 GLU A 39 4.490 6.900 14.069 1.00 0.00 O ATOM 585 OE2 GLU A 39 2.440 6.474 14.711 1.00 0.00 O ATOM 0 H GLU A 39 4.286 7.340 9.530 1.00 0.00 H new ATOM 0 HA GLU A 39 5.341 6.752 12.116 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.954 6.007 10.468 1.00 0.00 H new ATOM 0 HB3 GLU A 39 3.375 4.946 11.797 1.00 0.00 H new ATOM 0 HG2 GLU A 39 2.957 7.942 12.079 1.00 0.00 H new ATOM 0 HG3 GLU A 39 1.710 6.745 12.367 1.00 0.00 H new ATOM 592 N ALA A 40 5.712 4.539 9.720 1.00 0.00 N ATOM 593 CA ALA A 40 6.427 3.329 9.342 1.00 0.00 C ATOM 594 C ALA A 40 7.931 3.573 9.293 1.00 0.00 C ATOM 595 O ALA A 40 8.724 2.637 9.396 1.00 0.00 O ATOM 596 CB ALA A 40 5.930 2.822 7.997 1.00 0.00 C ATOM 0 H ALA A 40 5.206 4.984 8.955 1.00 0.00 H new ATOM 0 HA ALA A 40 6.233 2.570 10.100 1.00 0.00 H new ATOM 0 HB1 ALA A 40 6.473 1.917 7.726 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.865 2.600 8.063 1.00 0.00 H new ATOM 0 HB3 ALA A 40 6.095 3.585 7.237 1.00 0.00 H new ATOM 602 N GLY A 41 8.317 4.830 9.131 1.00 0.00 N ATOM 603 CA GLY A 41 9.723 5.174 9.065 1.00 0.00 C ATOM 604 C GLY A 41 10.305 4.885 7.702 1.00 0.00 C ATOM 605 O GLY A 41 11.482 4.541 7.576 1.00 0.00 O ATOM 0 H GLY A 41 7.679 5.621 9.044 1.00 0.00 H new ATOM 0 HA2 GLY A 41 9.850 6.231 9.298 1.00 0.00 H new ATOM 0 HA3 GLY A 41 10.271 4.612 9.821 1.00 0.00 H new ATOM 609 N LEU A 42 9.480 5.023 6.678 1.00 0.00 N ATOM 610 CA LEU A 42 9.877 4.731 5.329 1.00 0.00 C ATOM 611 C LEU A 42 9.467 5.900 4.438 1.00 0.00 C ATOM 612 O LEU A 42 8.563 6.656 4.790 1.00 0.00 O ATOM 613 CB LEU A 42 9.208 3.424 4.901 1.00 0.00 C ATOM 614 CG LEU A 42 8.991 3.270 3.414 1.00 0.00 C ATOM 615 CD1 LEU A 42 10.132 2.473 2.799 1.00 0.00 C ATOM 616 CD2 LEU A 42 7.650 2.608 3.124 1.00 0.00 C ATOM 0 H LEU A 42 8.515 5.342 6.769 1.00 0.00 H new ATOM 0 HA LEU A 42 10.956 4.605 5.246 1.00 0.00 H new ATOM 0 HB2 LEU A 42 9.817 2.591 5.251 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.243 3.347 5.403 1.00 0.00 H new ATOM 0 HG LEU A 42 8.976 4.262 2.962 1.00 0.00 H new ATOM 0 HD11 LEU A 42 9.966 2.368 1.727 1.00 0.00 H new ATOM 0 HD12 LEU A 42 11.074 2.994 2.971 1.00 0.00 H new ATOM 0 HD13 LEU A 42 10.175 1.485 3.258 1.00 0.00 H new ATOM 0 HD21 LEU A 42 7.519 2.509 2.046 1.00 0.00 H new ATOM 0 HD22 LEU A 42 7.624 1.621 3.585 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.846 3.220 3.533 1.00 0.00 H new ATOM 628 N THR A 43 10.123 6.058 3.300 1.00 0.00 N ATOM 629 CA THR A 43 9.868 7.207 2.448 1.00 0.00 C ATOM 630 C THR A 43 8.517 7.092 1.750 1.00 0.00 C ATOM 631 O THR A 43 8.097 5.998 1.360 1.00 0.00 O ATOM 632 CB THR A 43 10.978 7.400 1.401 1.00 0.00 C ATOM 633 OG1 THR A 43 11.377 6.136 0.867 1.00 0.00 O ATOM 634 CG2 THR A 43 12.180 8.098 2.017 1.00 0.00 C ATOM 0 H THR A 43 10.829 5.412 2.948 1.00 0.00 H new ATOM 0 HA THR A 43 9.855 8.081 3.099 1.00 0.00 H new ATOM 0 HB THR A 43 10.585 8.022 0.597 1.00 0.00 H new ATOM 0 HG1 THR A 43 12.083 6.271 0.200 1.00 0.00 H new ATOM 0 HG21 THR A 43 12.954 8.225 1.260 1.00 0.00 H new ATOM 0 HG22 THR A 43 11.879 9.075 2.396 1.00 0.00 H new ATOM 0 HG23 THR A 43 12.570 7.495 2.837 1.00 0.00 H new ATOM 642 N GLU A 44 7.864 8.239 1.592 1.00 0.00 N ATOM 643 CA GLU A 44 6.517 8.329 1.029 1.00 0.00 C ATOM 644 C GLU A 44 6.391 7.594 -0.302 1.00 0.00 C ATOM 645 O GLU A 44 5.401 6.901 -0.547 1.00 0.00 O ATOM 646 CB GLU A 44 6.162 9.796 0.825 1.00 0.00 C ATOM 647 CG GLU A 44 4.673 10.056 0.668 1.00 0.00 C ATOM 648 CD GLU A 44 4.386 11.460 0.187 1.00 0.00 C ATOM 649 OE1 GLU A 44 4.578 12.411 0.974 1.00 0.00 O ATOM 650 OE2 GLU A 44 3.968 11.622 -0.979 1.00 0.00 O ATOM 0 H GLU A 44 8.258 9.143 1.853 1.00 0.00 H new ATOM 0 HA GLU A 44 5.832 7.854 1.732 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.533 10.370 1.674 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.680 10.165 -0.060 1.00 0.00 H new ATOM 0 HG2 GLU A 44 4.253 9.339 -0.038 1.00 0.00 H new ATOM 0 HG3 GLU A 44 4.175 9.892 1.623 1.00 0.00 H new ATOM 657 N GLU A 45 7.387 7.769 -1.161 1.00 0.00 N ATOM 658 CA GLU A 45 7.378 7.165 -2.489 1.00 0.00 C ATOM 659 C GLU A 45 7.177 5.653 -2.414 1.00 0.00 C ATOM 660 O GLU A 45 6.363 5.093 -3.149 1.00 0.00 O ATOM 661 CB GLU A 45 8.681 7.476 -3.224 1.00 0.00 C ATOM 662 CG GLU A 45 8.639 7.128 -4.702 1.00 0.00 C ATOM 663 CD GLU A 45 8.843 8.333 -5.593 1.00 0.00 C ATOM 664 OE1 GLU A 45 8.805 9.473 -5.082 1.00 0.00 O ATOM 665 OE2 GLU A 45 9.049 8.146 -6.805 1.00 0.00 O ATOM 0 H GLU A 45 8.217 8.328 -0.961 1.00 0.00 H new ATOM 0 HA GLU A 45 6.541 7.594 -3.040 1.00 0.00 H new ATOM 0 HB2 GLU A 45 8.907 8.537 -3.115 1.00 0.00 H new ATOM 0 HB3 GLU A 45 9.496 6.926 -2.752 1.00 0.00 H new ATOM 0 HG2 GLU A 45 9.409 6.387 -4.918 1.00 0.00 H new ATOM 0 HG3 GLU A 45 7.679 6.668 -4.935 1.00 0.00 H new ATOM 672 N GLN A 46 7.905 5.003 -1.515 1.00 0.00 N ATOM 673 CA GLN A 46 7.825 3.556 -1.378 1.00 0.00 C ATOM 674 C GLN A 46 6.453 3.145 -0.863 1.00 0.00 C ATOM 675 O GLN A 46 5.870 2.172 -1.338 1.00 0.00 O ATOM 676 CB GLN A 46 8.912 3.039 -0.437 1.00 0.00 C ATOM 677 CG GLN A 46 10.288 3.618 -0.710 1.00 0.00 C ATOM 678 CD GLN A 46 11.048 2.855 -1.777 1.00 0.00 C ATOM 679 OE1 GLN A 46 10.804 1.669 -2.012 1.00 0.00 O ATOM 680 NE2 GLN A 46 11.976 3.533 -2.431 1.00 0.00 N ATOM 0 H GLN A 46 8.556 5.454 -0.872 1.00 0.00 H new ATOM 0 HA GLN A 46 7.980 3.115 -2.363 1.00 0.00 H new ATOM 0 HB2 GLN A 46 8.629 3.269 0.590 1.00 0.00 H new ATOM 0 HB3 GLN A 46 8.963 1.953 -0.518 1.00 0.00 H new ATOM 0 HG2 GLN A 46 10.184 4.658 -1.019 1.00 0.00 H new ATOM 0 HG3 GLN A 46 10.867 3.616 0.213 1.00 0.00 H new ATOM 0 HE21 GLN A 46 12.146 4.513 -2.205 1.00 0.00 H new ATOM 0 HE22 GLN A 46 12.522 3.076 -3.161 1.00 0.00 H new ATOM 689 N THR A 47 5.940 3.898 0.104 1.00 0.00 N ATOM 690 CA THR A 47 4.613 3.647 0.646 1.00 0.00 C ATOM 691 C THR A 47 3.552 3.784 -0.443 1.00 0.00 C ATOM 692 O THR A 47 2.700 2.913 -0.613 1.00 0.00 O ATOM 693 CB THR A 47 4.297 4.631 1.785 1.00 0.00 C ATOM 694 OG1 THR A 47 5.521 5.146 2.326 1.00 0.00 O ATOM 695 CG2 THR A 47 3.491 3.960 2.889 1.00 0.00 C ATOM 0 H THR A 47 6.426 4.688 0.528 1.00 0.00 H new ATOM 0 HA THR A 47 4.600 2.629 1.036 1.00 0.00 H new ATOM 0 HB THR A 47 3.699 5.445 1.377 1.00 0.00 H new ATOM 0 HG1 THR A 47 5.509 5.060 3.302 1.00 0.00 H new ATOM 0 HG21 THR A 47 3.284 4.682 3.679 1.00 0.00 H new ATOM 0 HG22 THR A 47 2.551 3.591 2.480 1.00 0.00 H new ATOM 0 HG23 THR A 47 4.060 3.126 3.300 1.00 0.00 H new ATOM 703 N GLN A 48 3.634 4.875 -1.190 1.00 0.00 N ATOM 704 CA GLN A 48 2.681 5.164 -2.251 1.00 0.00 C ATOM 705 C GLN A 48 2.750 4.103 -3.348 1.00 0.00 C ATOM 706 O GLN A 48 1.721 3.620 -3.820 1.00 0.00 O ATOM 707 CB GLN A 48 2.965 6.552 -2.830 1.00 0.00 C ATOM 708 CG GLN A 48 2.060 6.941 -3.985 1.00 0.00 C ATOM 709 CD GLN A 48 2.675 8.010 -4.863 1.00 0.00 C ATOM 710 OE1 GLN A 48 3.794 7.860 -5.357 1.00 0.00 O ATOM 711 NE2 GLN A 48 1.955 9.103 -5.056 1.00 0.00 N ATOM 0 H GLN A 48 4.360 5.582 -1.078 1.00 0.00 H new ATOM 0 HA GLN A 48 1.674 5.148 -1.834 1.00 0.00 H new ATOM 0 HB2 GLN A 48 2.862 7.292 -2.037 1.00 0.00 H new ATOM 0 HB3 GLN A 48 4.001 6.588 -3.167 1.00 0.00 H new ATOM 0 HG2 GLN A 48 1.845 6.059 -4.588 1.00 0.00 H new ATOM 0 HG3 GLN A 48 1.108 7.299 -3.593 1.00 0.00 H new ATOM 0 HE21 GLN A 48 1.033 9.188 -4.629 1.00 0.00 H new ATOM 0 HE22 GLN A 48 2.322 9.861 -5.632 1.00 0.00 H new ATOM 720 N LYS A 49 3.968 3.739 -3.734 1.00 0.00 N ATOM 721 CA LYS A 49 4.176 2.734 -4.768 1.00 0.00 C ATOM 722 C LYS A 49 3.619 1.387 -4.330 1.00 0.00 C ATOM 723 O LYS A 49 2.946 0.700 -5.099 1.00 0.00 O ATOM 724 CB LYS A 49 5.664 2.599 -5.081 1.00 0.00 C ATOM 725 CG LYS A 49 6.028 3.052 -6.481 1.00 0.00 C ATOM 726 CD LYS A 49 6.898 4.298 -6.458 1.00 0.00 C ATOM 727 CE LYS A 49 8.333 3.988 -6.845 1.00 0.00 C ATOM 728 NZ LYS A 49 8.456 3.612 -8.278 1.00 0.00 N ATOM 0 H LYS A 49 4.828 4.126 -3.345 1.00 0.00 H new ATOM 0 HA LYS A 49 3.648 3.055 -5.666 1.00 0.00 H new ATOM 0 HB2 LYS A 49 6.234 3.183 -4.358 1.00 0.00 H new ATOM 0 HB3 LYS A 49 5.961 1.558 -4.955 1.00 0.00 H new ATOM 0 HG2 LYS A 49 6.554 2.250 -6.998 1.00 0.00 H new ATOM 0 HG3 LYS A 49 5.118 3.253 -7.047 1.00 0.00 H new ATOM 0 HD2 LYS A 49 6.489 5.040 -7.143 1.00 0.00 H new ATOM 0 HD3 LYS A 49 6.877 4.738 -5.461 1.00 0.00 H new ATOM 0 HE2 LYS A 49 8.958 4.858 -6.644 1.00 0.00 H new ATOM 0 HE3 LYS A 49 8.708 3.175 -6.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 9.445 3.721 -8.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 8.163 2.622 -8.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 7.847 4.229 -8.852 1.00 0.00 H new ATOM 742 N TRP A 50 3.901 1.017 -3.090 1.00 0.00 N ATOM 743 CA TRP A 50 3.433 -0.244 -2.541 1.00 0.00 C ATOM 744 C TRP A 50 1.905 -0.267 -2.459 1.00 0.00 C ATOM 745 O TRP A 50 1.272 -1.240 -2.874 1.00 0.00 O ATOM 746 CB TRP A 50 4.055 -0.479 -1.160 1.00 0.00 C ATOM 747 CG TRP A 50 3.703 -1.804 -0.554 1.00 0.00 C ATOM 748 CD1 TRP A 50 4.437 -2.957 -0.590 1.00 0.00 C ATOM 749 CD2 TRP A 50 2.524 -2.104 0.194 1.00 0.00 C ATOM 750 NE1 TRP A 50 3.773 -3.955 0.084 1.00 0.00 N ATOM 751 CE2 TRP A 50 2.596 -3.453 0.575 1.00 0.00 C ATOM 752 CE3 TRP A 50 1.414 -1.354 0.575 1.00 0.00 C ATOM 753 CZ2 TRP A 50 1.590 -4.068 1.316 1.00 0.00 C ATOM 754 CZ3 TRP A 50 0.422 -1.957 1.307 1.00 0.00 C ATOM 755 CH2 TRP A 50 0.514 -3.306 1.676 1.00 0.00 C ATOM 0 H TRP A 50 4.455 1.577 -2.442 1.00 0.00 H new ATOM 0 HA TRP A 50 3.745 -1.050 -3.205 1.00 0.00 H new ATOM 0 HB2 TRP A 50 5.139 -0.405 -1.243 1.00 0.00 H new ATOM 0 HB3 TRP A 50 3.732 0.315 -0.487 1.00 0.00 H new ATOM 0 HD1 TRP A 50 5.395 -3.068 -1.075 1.00 0.00 H new ATOM 0 HE1 TRP A 50 4.103 -4.913 0.200 1.00 0.00 H new ATOM 0 HE3 TRP A 50 1.335 -0.313 0.298 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 1.658 -5.109 1.596 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -0.443 -1.383 1.603 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -0.281 -3.752 2.256 1.00 0.00 H new ATOM 766 N PHE A 51 1.316 0.809 -1.933 1.00 0.00 N ATOM 767 CA PHE A 51 -0.140 0.906 -1.821 1.00 0.00 C ATOM 768 C PHE A 51 -0.782 0.813 -3.205 1.00 0.00 C ATOM 769 O PHE A 51 -1.822 0.177 -3.381 1.00 0.00 O ATOM 770 CB PHE A 51 -0.547 2.222 -1.142 1.00 0.00 C ATOM 771 CG PHE A 51 -0.657 2.130 0.360 1.00 0.00 C ATOM 772 CD1 PHE A 51 0.454 1.828 1.127 1.00 0.00 C ATOM 773 CD2 PHE A 51 -1.868 2.351 1.005 1.00 0.00 C ATOM 774 CE1 PHE A 51 0.365 1.742 2.504 1.00 0.00 C ATOM 775 CE2 PHE A 51 -1.960 2.268 2.380 1.00 0.00 C ATOM 776 CZ PHE A 51 -0.843 1.963 3.131 1.00 0.00 C ATOM 0 H PHE A 51 1.822 1.621 -1.580 1.00 0.00 H new ATOM 0 HA PHE A 51 -0.492 0.077 -1.208 1.00 0.00 H new ATOM 0 HB2 PHE A 51 0.183 2.991 -1.396 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -1.506 2.546 -1.547 1.00 0.00 H new ATOM 0 HD1 PHE A 51 1.404 1.657 0.643 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -2.747 2.590 0.424 1.00 0.00 H new ATOM 0 HE1 PHE A 51 1.241 1.502 3.088 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -2.907 2.442 2.869 1.00 0.00 H new ATOM 0 HZ PHE A 51 -0.915 1.898 4.207 1.00 0.00 H new ATOM 786 N LYS A 52 -0.130 1.428 -4.189 1.00 0.00 N ATOM 787 CA LYS A 52 -0.617 1.426 -5.563 1.00 0.00 C ATOM 788 C LYS A 52 -0.565 0.025 -6.174 1.00 0.00 C ATOM 789 O LYS A 52 -1.383 -0.320 -7.026 1.00 0.00 O ATOM 790 CB LYS A 52 0.208 2.392 -6.414 1.00 0.00 C ATOM 791 CG LYS A 52 -0.618 3.184 -7.412 1.00 0.00 C ATOM 792 CD LYS A 52 -0.536 4.678 -7.143 1.00 0.00 C ATOM 793 CE LYS A 52 0.100 5.421 -8.307 1.00 0.00 C ATOM 794 NZ LYS A 52 -0.908 5.811 -9.328 1.00 0.00 N ATOM 0 H LYS A 52 0.744 1.937 -4.057 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.657 1.750 -5.547 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.731 3.086 -5.756 1.00 0.00 H new ATOM 0 HB3 LYS A 52 0.970 1.828 -6.952 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -0.267 2.976 -8.423 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.658 2.861 -7.363 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -1.536 5.071 -6.962 1.00 0.00 H new ATOM 0 HD3 LYS A 52 0.044 4.854 -6.237 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.606 6.312 -7.937 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.861 4.791 -8.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.437 6.315 -10.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.373 4.958 -9.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.620 6.432 -8.893 1.00 0.00 H new ATOM 808 N GLN A 53 0.394 -0.781 -5.733 1.00 0.00 N ATOM 809 CA GLN A 53 0.545 -2.138 -6.248 1.00 0.00 C ATOM 810 C GLN A 53 -0.633 -3.012 -5.807 1.00 0.00 C ATOM 811 O GLN A 53 -1.125 -3.840 -6.576 1.00 0.00 O ATOM 812 CB GLN A 53 1.885 -2.742 -5.790 1.00 0.00 C ATOM 813 CG GLN A 53 1.749 -3.937 -4.856 1.00 0.00 C ATOM 814 CD GLN A 53 2.976 -4.823 -4.843 1.00 0.00 C ATOM 815 OE1 GLN A 53 3.804 -4.741 -3.939 1.00 0.00 O ATOM 816 NE2 GLN A 53 3.092 -5.690 -5.834 1.00 0.00 N ATOM 0 H GLN A 53 1.077 -0.520 -5.022 1.00 0.00 H new ATOM 0 HA GLN A 53 0.548 -2.100 -7.337 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.452 -3.046 -6.670 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.466 -1.968 -5.288 1.00 0.00 H new ATOM 0 HG2 GLN A 53 1.555 -3.580 -3.845 1.00 0.00 H new ATOM 0 HG3 GLN A 53 0.884 -4.529 -5.156 1.00 0.00 H new ATOM 0 HE21 GLN A 53 2.382 -5.726 -6.566 1.00 0.00 H new ATOM 0 HE22 GLN A 53 3.891 -6.323 -5.867 1.00 0.00 H new ATOM 825 N ARG A 54 -1.102 -2.794 -4.579 1.00 0.00 N ATOM 826 CA ARG A 54 -2.196 -3.588 -4.027 1.00 0.00 C ATOM 827 C ARG A 54 -3.529 -3.141 -4.613 1.00 0.00 C ATOM 828 O ARG A 54 -4.512 -3.876 -4.569 1.00 0.00 O ATOM 829 CB ARG A 54 -2.238 -3.480 -2.499 1.00 0.00 C ATOM 830 CG ARG A 54 -0.875 -3.561 -1.839 1.00 0.00 C ATOM 831 CD ARG A 54 -0.516 -4.992 -1.469 1.00 0.00 C ATOM 832 NE ARG A 54 0.794 -5.386 -1.988 1.00 0.00 N ATOM 833 CZ ARG A 54 1.579 -6.291 -1.409 1.00 0.00 C ATOM 834 NH1 ARG A 54 1.185 -6.909 -0.308 1.00 0.00 N ATOM 835 NH2 ARG A 54 2.769 -6.578 -1.929 1.00 0.00 N ATOM 0 H ARG A 54 -0.742 -2.076 -3.950 1.00 0.00 H new ATOM 0 HA ARG A 54 -2.020 -4.630 -4.296 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -2.708 -2.536 -2.224 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -2.869 -4.277 -2.106 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -0.119 -3.158 -2.513 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -0.866 -2.940 -0.943 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -0.521 -5.097 -0.384 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -1.277 -5.668 -1.858 1.00 0.00 H new ATOM 0 HE ARG A 54 1.125 -4.941 -2.844 1.00 0.00 H new ATOM 0 HH11 ARG A 54 0.276 -6.693 0.101 1.00 0.00 H new ATOM 0 HH12 ARG A 54 1.790 -7.602 0.132 1.00 0.00 H new ATOM 0 HH21 ARG A 54 3.084 -6.104 -2.775 1.00 0.00 H new ATOM 0 HH22 ARG A 54 3.367 -7.273 -1.481 1.00 0.00 H new ATOM 849 N LEU A 55 -3.543 -1.934 -5.172 1.00 0.00 N ATOM 850 CA LEU A 55 -4.748 -1.364 -5.766 1.00 0.00 C ATOM 851 C LEU A 55 -5.284 -2.247 -6.891 1.00 0.00 C ATOM 852 O LEU A 55 -6.494 -2.343 -7.096 1.00 0.00 O ATOM 853 CB LEU A 55 -4.454 0.044 -6.297 1.00 0.00 C ATOM 854 CG LEU A 55 -5.133 1.192 -5.542 1.00 0.00 C ATOM 855 CD1 LEU A 55 -6.429 1.583 -6.222 1.00 0.00 C ATOM 856 CD2 LEU A 55 -5.389 0.822 -4.088 1.00 0.00 C ATOM 0 H LEU A 55 -2.725 -1.327 -5.226 1.00 0.00 H new ATOM 0 HA LEU A 55 -5.512 -1.306 -4.991 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -3.376 0.204 -6.273 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -4.759 0.090 -7.342 1.00 0.00 H new ATOM 0 HG LEU A 55 -4.457 2.047 -5.558 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -6.897 2.399 -5.672 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -6.222 1.905 -7.242 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -7.102 0.726 -6.242 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -5.871 1.657 -3.580 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -6.037 -0.053 -4.044 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -4.442 0.597 -3.598 1.00 0.00 H new ATOM 868 N ALA A 56 -4.380 -2.892 -7.615 1.00 0.00 N ATOM 869 CA ALA A 56 -4.767 -3.796 -8.687 1.00 0.00 C ATOM 870 C ALA A 56 -5.313 -5.104 -8.119 1.00 0.00 C ATOM 871 O ALA A 56 -6.269 -5.676 -8.644 1.00 0.00 O ATOM 872 CB ALA A 56 -3.585 -4.066 -9.606 1.00 0.00 C ATOM 0 H ALA A 56 -3.373 -2.805 -7.479 1.00 0.00 H new ATOM 0 HA ALA A 56 -5.557 -3.321 -9.269 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -3.891 -4.744 -10.403 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.240 -3.128 -10.040 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -2.776 -4.520 -9.034 1.00 0.00 H new ATOM 878 N GLU A 57 -4.714 -5.554 -7.023 1.00 0.00 N ATOM 879 CA GLU A 57 -5.090 -6.819 -6.401 1.00 0.00 C ATOM 880 C GLU A 57 -6.441 -6.704 -5.705 1.00 0.00 C ATOM 881 O GLU A 57 -7.258 -7.621 -5.767 1.00 0.00 O ATOM 882 CB GLU A 57 -4.014 -7.250 -5.403 1.00 0.00 C ATOM 883 CG GLU A 57 -2.607 -7.213 -5.980 1.00 0.00 C ATOM 884 CD GLU A 57 -1.534 -7.291 -4.914 1.00 0.00 C ATOM 885 OE1 GLU A 57 -1.801 -7.864 -3.837 1.00 0.00 O ATOM 886 OE2 GLU A 57 -0.415 -6.790 -5.154 1.00 0.00 O ATOM 0 H GLU A 57 -3.962 -5.059 -6.544 1.00 0.00 H new ATOM 0 HA GLU A 57 -5.176 -7.575 -7.182 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -4.058 -6.600 -4.529 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -4.232 -8.261 -5.059 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -2.483 -8.043 -6.676 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -2.478 -6.295 -6.553 1.00 0.00 H new