USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 323 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 5 THR OG1 : rot -78:sc= 0.497 USER MOD Single : A 9 ASN : amide:sc= -0.238 X(o=-0.24,f=-0.09) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -142:sc= -0.134 (180deg=-1.13) USER MOD Single : A 26 TYR OH : rot 97:sc= 0.00657 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 178:sc= -0.0581 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 112:sc= 0.00181 USER MOD Single : A 46 ASN : amide:sc= 0.00896 K(o=0.009,f=-4.4!) USER MOD Single : A 47 TYR OH : rot 39:sc= 1.81 USER MOD Single : A 52 LYS NZ :NH3+ -163:sc= -0.0335 (180deg=-0.328) USER MOD ----------------------------------------------------------------- ATOM 64 N THR A 5 8.500 1.490 -0.770 1.00 0.00 N ATOM 65 CA THR A 5 7.708 0.478 -1.438 1.00 0.00 C ATOM 66 C THR A 5 8.504 -0.392 -2.406 1.00 0.00 C ATOM 67 O THR A 5 9.631 -0.078 -2.802 1.00 0.00 O ATOM 68 CB THR A 5 6.567 1.150 -2.203 1.00 0.00 C ATOM 69 OG1 THR A 5 7.062 2.121 -3.105 1.00 0.00 O ATOM 70 CG2 THR A 5 5.559 1.836 -1.323 1.00 0.00 C ATOM 0 HA THR A 5 7.333 -0.182 -0.655 1.00 0.00 H new ATOM 0 HB THR A 5 6.071 0.331 -2.725 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.292 2.937 -2.613 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.783 2.287 -1.942 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.108 1.107 -0.650 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.054 2.612 -0.739 1.00 0.00 H new ATOM 78 N VAL A 6 7.834 -1.457 -2.813 1.00 0.00 N ATOM 79 CA VAL A 6 8.317 -2.420 -3.786 1.00 0.00 C ATOM 80 C VAL A 6 7.202 -2.544 -4.789 1.00 0.00 C ATOM 81 O VAL A 6 6.338 -1.677 -4.826 1.00 0.00 O ATOM 82 CB VAL A 6 8.597 -3.821 -3.180 1.00 0.00 C ATOM 83 CG1 VAL A 6 9.859 -4.426 -3.772 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.682 -3.766 -1.665 1.00 0.00 C ATOM 0 H VAL A 6 6.904 -1.682 -2.461 1.00 0.00 H new ATOM 0 HA VAL A 6 9.264 -2.079 -4.204 1.00 0.00 H new ATOM 0 HB VAL A 6 7.757 -4.465 -3.439 1.00 0.00 H new ATOM 0 HG11 VAL A 6 10.033 -5.407 -3.331 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.742 -4.528 -4.851 1.00 0.00 H new ATOM 0 HG13 VAL A 6 10.708 -3.777 -3.559 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.879 -4.765 -1.275 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.489 -3.096 -1.370 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.739 -3.398 -1.261 1.00 0.00 H new ATOM 94 N GLY A 7 7.201 -3.622 -5.549 1.00 0.00 N ATOM 95 CA GLY A 7 6.137 -3.870 -6.523 1.00 0.00 C ATOM 96 C GLY A 7 5.602 -2.597 -7.163 1.00 0.00 C ATOM 97 O GLY A 7 6.371 -1.796 -7.706 1.00 0.00 O ATOM 0 H GLY A 7 7.921 -4.344 -5.517 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.514 -4.531 -7.304 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.318 -4.394 -6.031 1.00 0.00 H new ATOM 101 N GLY A 8 4.286 -2.408 -7.021 1.00 0.00 N ATOM 102 CA GLY A 8 3.581 -1.221 -7.505 1.00 0.00 C ATOM 103 C GLY A 8 4.104 -0.613 -8.792 1.00 0.00 C ATOM 104 O GLY A 8 4.551 -1.313 -9.702 1.00 0.00 O ATOM 0 H GLY A 8 3.675 -3.084 -6.561 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.532 -1.480 -7.649 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.617 -0.459 -6.726 1.00 0.00 H new ATOM 108 N ASN A 9 4.034 0.711 -8.852 1.00 0.00 N ATOM 109 CA ASN A 9 4.493 1.473 -10.005 1.00 0.00 C ATOM 110 C ASN A 9 5.260 2.701 -9.547 1.00 0.00 C ATOM 111 O ASN A 9 6.131 3.201 -10.260 1.00 0.00 O ATOM 112 CB ASN A 9 3.326 1.896 -10.904 1.00 0.00 C ATOM 113 CG ASN A 9 2.031 2.062 -10.152 1.00 0.00 C ATOM 114 OD1 ASN A 9 1.385 1.089 -9.778 1.00 0.00 O ATOM 115 ND2 ASN A 9 1.656 3.292 -9.910 1.00 0.00 N ATOM 0 H ASN A 9 3.656 1.287 -8.100 1.00 0.00 H new ATOM 0 HA ASN A 9 5.150 0.827 -10.588 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.576 2.836 -11.396 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.191 1.151 -11.688 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.796 3.470 -9.392 1.00 0.00 H new ATOM 0 HD22 ASN A 9 2.224 4.073 -10.240 1.00 0.00 H new ATOM 147 N ALA A 13 8.732 4.650 -3.323 1.00 0.00 N ATOM 148 CA ALA A 13 8.237 5.809 -2.589 1.00 0.00 C ATOM 149 C ALA A 13 7.727 5.394 -1.214 1.00 0.00 C ATOM 150 O ALA A 13 7.228 4.291 -1.047 1.00 0.00 O ATOM 151 CB ALA A 13 7.128 6.501 -3.372 1.00 0.00 C ATOM 0 HA ALA A 13 9.062 6.509 -2.458 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.770 7.364 -2.810 1.00 0.00 H new ATOM 0 HB2 ALA A 13 7.515 6.831 -4.336 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.305 5.804 -3.530 1.00 0.00 H new ATOM 157 N PRO A 14 7.843 6.271 -0.210 1.00 0.00 N ATOM 158 CA PRO A 14 7.377 5.971 1.147 1.00 0.00 C ATOM 159 C PRO A 14 5.863 5.800 1.200 1.00 0.00 C ATOM 160 O PRO A 14 5.119 6.623 0.664 1.00 0.00 O ATOM 161 CB PRO A 14 7.801 7.198 1.965 1.00 0.00 C ATOM 162 CG PRO A 14 8.793 7.922 1.114 1.00 0.00 C ATOM 163 CD PRO A 14 8.427 7.616 -0.309 1.00 0.00 C ATOM 0 HA PRO A 14 7.795 5.037 1.522 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.944 7.832 2.195 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.242 6.902 2.917 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.758 8.995 1.303 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.808 7.593 1.334 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.715 8.338 -0.708 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.298 7.632 -0.964 1.00 0.00 H new ATOM 171 N CYS A 15 5.406 4.729 1.839 1.00 0.00 N ATOM 172 CA CYS A 15 3.975 4.474 1.951 1.00 0.00 C ATOM 173 C CYS A 15 3.332 5.559 2.812 1.00 0.00 C ATOM 174 O CYS A 15 3.865 5.913 3.865 1.00 0.00 O ATOM 175 CB CYS A 15 3.704 3.111 2.598 1.00 0.00 C ATOM 176 SG CYS A 15 4.903 1.804 2.171 1.00 0.00 S ATOM 0 H CYS A 15 6.000 4.029 2.284 1.00 0.00 H new ATOM 0 HA CYS A 15 3.551 4.478 0.947 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.695 3.235 3.681 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.708 2.779 2.306 1.00 0.00 H new ATOM 181 N VAL A 16 2.193 6.079 2.374 1.00 0.00 N ATOM 182 CA VAL A 16 1.500 7.118 3.125 1.00 0.00 C ATOM 183 C VAL A 16 0.367 6.532 3.953 1.00 0.00 C ATOM 184 O VAL A 16 -0.619 6.040 3.407 1.00 0.00 O ATOM 185 CB VAL A 16 0.929 8.216 2.198 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.153 9.258 2.987 1.00 0.00 C ATOM 187 CG2 VAL A 16 2.042 8.891 1.431 1.00 0.00 C ATOM 0 H VAL A 16 1.731 5.801 1.508 1.00 0.00 H new ATOM 0 HA VAL A 16 2.241 7.568 3.786 1.00 0.00 H new ATOM 0 HB VAL A 16 0.247 7.733 1.498 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.235 10.015 2.306 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.676 8.778 3.506 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.813 9.729 3.715 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.623 9.661 0.783 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.742 9.347 2.131 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.566 8.152 0.824 1.00 0.00 H new ATOM 197 N PHE A 17 0.506 6.594 5.268 1.00 0.00 N ATOM 198 CA PHE A 17 -0.515 6.085 6.156 1.00 0.00 C ATOM 199 C PHE A 17 -1.164 7.227 6.923 1.00 0.00 C ATOM 200 O PHE A 17 -0.492 8.189 7.301 1.00 0.00 O ATOM 201 CB PHE A 17 0.074 5.082 7.142 1.00 0.00 C ATOM 202 CG PHE A 17 0.652 3.855 6.503 1.00 0.00 C ATOM 203 CD1 PHE A 17 -0.160 2.802 6.128 1.00 0.00 C ATOM 204 CD2 PHE A 17 2.011 3.756 6.291 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.378 1.671 5.548 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.559 2.630 5.712 1.00 0.00 C ATOM 207 CZ PHE A 17 1.744 1.577 5.339 1.00 0.00 C ATOM 0 H PHE A 17 1.318 6.993 5.739 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.268 5.582 5.549 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.853 5.576 7.723 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.704 4.780 7.843 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.226 2.864 6.290 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.656 4.572 6.582 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.268 0.856 5.256 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.625 2.571 5.550 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.168 0.691 4.890 1.00 0.00 H new ATOM 217 N PRO A 18 -2.479 7.144 7.166 1.00 0.00 N ATOM 218 CA PRO A 18 -3.306 6.025 6.731 1.00 0.00 C ATOM 219 C PRO A 18 -3.806 6.205 5.304 1.00 0.00 C ATOM 220 O PRO A 18 -4.312 7.271 4.945 1.00 0.00 O ATOM 221 CB PRO A 18 -4.489 6.048 7.712 1.00 0.00 C ATOM 222 CG PRO A 18 -4.346 7.299 8.528 1.00 0.00 C ATOM 223 CD PRO A 18 -3.271 8.135 7.886 1.00 0.00 C ATOM 0 HA PRO A 18 -2.753 5.086 6.732 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.438 6.042 7.175 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.479 5.165 8.351 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.289 7.845 8.561 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.081 7.058 9.557 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.689 8.885 7.214 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.676 8.668 8.628 1.00 0.00 H new ATOM 231 N PHE A 19 -3.694 5.160 4.499 1.00 0.00 N ATOM 232 CA PHE A 19 -4.176 5.229 3.129 1.00 0.00 C ATOM 233 C PHE A 19 -5.466 4.439 3.022 1.00 0.00 C ATOM 234 O PHE A 19 -5.565 3.322 3.512 1.00 0.00 O ATOM 235 CB PHE A 19 -3.128 4.751 2.115 1.00 0.00 C ATOM 236 CG PHE A 19 -2.802 3.283 2.151 1.00 0.00 C ATOM 237 CD1 PHE A 19 -3.518 2.377 1.382 1.00 0.00 C ATOM 238 CD2 PHE A 19 -1.762 2.815 2.931 1.00 0.00 C ATOM 239 CE1 PHE A 19 -3.196 1.040 1.388 1.00 0.00 C ATOM 240 CE2 PHE A 19 -1.444 1.471 2.944 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.159 0.587 2.174 1.00 0.00 C ATOM 0 H PHE A 19 -3.280 4.267 4.765 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.370 6.272 2.879 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.479 5.001 1.114 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.208 5.312 2.280 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.338 2.726 0.772 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.193 3.506 3.536 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -3.755 0.346 0.778 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.632 1.115 3.561 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.908 -0.463 2.184 1.00 0.00 H new ATOM 251 N THR A 20 -6.473 5.041 2.436 1.00 0.00 N ATOM 252 CA THR A 20 -7.771 4.392 2.343 1.00 0.00 C ATOM 253 C THR A 20 -7.982 3.672 1.018 1.00 0.00 C ATOM 254 O THR A 20 -7.813 4.243 -0.062 1.00 0.00 O ATOM 255 CB THR A 20 -8.871 5.436 2.580 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.710 6.037 3.852 1.00 0.00 O ATOM 257 CG2 THR A 20 -10.278 4.883 2.508 1.00 0.00 C ATOM 0 H THR A 20 -6.426 5.970 2.018 1.00 0.00 H new ATOM 0 HA THR A 20 -7.815 3.621 3.112 1.00 0.00 H new ATOM 0 HB THR A 20 -8.756 6.157 1.771 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.416 6.702 3.991 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.994 5.685 2.687 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.451 4.456 1.520 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.404 4.109 3.265 1.00 0.00 H new ATOM 265 N PHE A 21 -8.376 2.408 1.129 1.00 0.00 N ATOM 266 CA PHE A 21 -8.657 1.563 -0.021 1.00 0.00 C ATOM 267 C PHE A 21 -9.991 0.871 0.229 1.00 0.00 C ATOM 268 O PHE A 21 -10.283 0.521 1.366 1.00 0.00 O ATOM 269 CB PHE A 21 -7.558 0.525 -0.175 1.00 0.00 C ATOM 270 CG PHE A 21 -7.472 -0.148 -1.519 1.00 0.00 C ATOM 271 CD1 PHE A 21 -8.127 0.339 -2.637 1.00 0.00 C ATOM 272 CD2 PHE A 21 -6.724 -1.301 -1.649 1.00 0.00 C ATOM 273 CE1 PHE A 21 -8.032 -0.319 -3.848 1.00 0.00 C ATOM 274 CE2 PHE A 21 -6.625 -1.960 -2.855 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.281 -1.468 -3.960 1.00 0.00 C ATOM 0 H PHE A 21 -8.510 1.940 2.026 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.701 2.158 -0.933 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.601 1.004 0.032 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.701 -0.243 0.586 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.717 1.240 -2.562 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.206 -1.695 -0.787 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -8.550 0.070 -4.712 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.034 -2.861 -2.933 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.207 -1.979 -4.908 1.00 0.00 H new ATOM 285 N LEU A 22 -10.754 0.633 -0.832 1.00 0.00 N ATOM 286 CA LEU A 22 -12.033 -0.039 -0.788 1.00 0.00 C ATOM 287 C LEU A 22 -12.888 0.353 0.425 1.00 0.00 C ATOM 288 O LEU A 22 -13.599 -0.479 0.994 1.00 0.00 O ATOM 289 CB LEU A 22 -11.745 -1.515 -0.825 1.00 0.00 C ATOM 290 CG LEU A 22 -10.994 -2.014 -2.061 1.00 0.00 C ATOM 291 CD1 LEU A 22 -11.014 -1.024 -3.210 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.605 -2.429 -1.663 1.00 0.00 C ATOM 0 H LEU A 22 -10.484 0.915 -1.774 1.00 0.00 H new ATOM 0 HA LEU A 22 -12.637 0.264 -1.643 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -11.164 -1.775 0.060 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.691 -2.053 -0.755 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.516 -2.887 -2.453 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -10.465 -1.437 -4.056 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -12.045 -0.831 -3.506 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.547 -0.091 -2.895 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.066 -2.785 -2.541 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.079 -1.575 -1.236 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.662 -3.228 -0.923 1.00 0.00 H new ATOM 304 N GLY A 23 -12.830 1.630 0.805 1.00 0.00 N ATOM 305 CA GLY A 23 -13.617 2.117 1.928 1.00 0.00 C ATOM 306 C GLY A 23 -12.957 1.941 3.288 1.00 0.00 C ATOM 307 O GLY A 23 -13.495 2.400 4.294 1.00 0.00 O ATOM 0 H GLY A 23 -12.250 2.337 0.353 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.828 3.176 1.775 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.576 1.599 1.934 1.00 0.00 H new ATOM 311 N ASN A 24 -11.813 1.267 3.352 1.00 0.00 N ATOM 312 CA ASN A 24 -11.153 1.044 4.623 1.00 0.00 C ATOM 313 C ASN A 24 -9.847 1.812 4.730 1.00 0.00 C ATOM 314 O ASN A 24 -9.019 1.797 3.821 1.00 0.00 O ATOM 315 CB ASN A 24 -10.907 -0.443 4.817 1.00 0.00 C ATOM 316 CG ASN A 24 -12.200 -1.223 4.853 1.00 0.00 C ATOM 317 OD1 ASN A 24 -12.973 -1.129 5.813 1.00 0.00 O ATOM 318 ND2 ASN A 24 -12.452 -1.982 3.802 1.00 0.00 N ATOM 0 H ASN A 24 -11.332 0.871 2.544 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.810 1.414 5.410 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.279 -0.817 4.008 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.359 -0.603 5.746 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -13.316 -2.523 3.759 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.783 -2.027 3.033 1.00 0.00 H new ATOM 325 N LYS A 25 -9.672 2.472 5.863 1.00 0.00 N ATOM 326 CA LYS A 25 -8.490 3.237 6.143 1.00 0.00 C ATOM 327 C LYS A 25 -7.380 2.290 6.566 1.00 0.00 C ATOM 328 O LYS A 25 -7.557 1.518 7.511 1.00 0.00 O ATOM 329 CB LYS A 25 -8.832 4.212 7.258 1.00 0.00 C ATOM 330 CG LYS A 25 -9.989 5.138 6.903 1.00 0.00 C ATOM 331 CD LYS A 25 -10.672 5.737 8.127 1.00 0.00 C ATOM 332 CE LYS A 25 -9.775 6.709 8.884 1.00 0.00 C ATOM 333 NZ LYS A 25 -8.833 6.023 9.812 1.00 0.00 N ATOM 0 H LYS A 25 -10.360 2.486 6.616 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.149 3.789 5.267 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.085 3.652 8.158 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.952 4.812 7.492 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.620 5.944 6.269 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.724 4.584 6.319 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.579 6.254 7.815 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.977 4.934 8.797 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.205 7.303 8.169 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.396 7.403 9.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.736 6.582 10.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.201 5.079 10.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.903 5.929 9.356 1.00 0.00 H new ATOM 347 N TYR A 26 -6.254 2.312 5.864 1.00 0.00 N ATOM 348 CA TYR A 26 -5.167 1.415 6.185 1.00 0.00 C ATOM 349 C TYR A 26 -4.030 2.143 6.862 1.00 0.00 C ATOM 350 O TYR A 26 -3.360 2.990 6.272 1.00 0.00 O ATOM 351 CB TYR A 26 -4.664 0.700 4.938 1.00 0.00 C ATOM 352 CG TYR A 26 -5.735 -0.069 4.208 1.00 0.00 C ATOM 353 CD1 TYR A 26 -6.773 -0.684 4.890 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.694 -0.199 2.836 1.00 0.00 C ATOM 355 CE1 TYR A 26 -7.739 -1.397 4.218 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.652 -0.908 2.165 1.00 0.00 C ATOM 357 CZ TYR A 26 -7.672 -1.506 2.854 1.00 0.00 C ATOM 358 OH TYR A 26 -8.639 -2.202 2.171 1.00 0.00 O ATOM 0 H TYR A 26 -6.077 2.937 5.078 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.556 0.672 6.881 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.229 1.434 4.259 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.865 0.014 5.220 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.824 -0.602 5.966 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.892 0.267 2.282 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.545 -1.868 4.762 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.603 -0.996 1.090 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.307 -1.576 1.821 1.00 0.00 H new ATOM 368 N GLU A 27 -3.818 1.783 8.101 1.00 0.00 N ATOM 369 CA GLU A 27 -2.763 2.363 8.905 1.00 0.00 C ATOM 370 C GLU A 27 -1.509 1.514 8.819 1.00 0.00 C ATOM 371 O GLU A 27 -0.415 1.959 9.154 1.00 0.00 O ATOM 372 CB GLU A 27 -3.235 2.496 10.339 1.00 0.00 C ATOM 373 CG GLU A 27 -4.233 3.623 10.530 1.00 0.00 C ATOM 374 CD GLU A 27 -4.666 3.785 11.965 1.00 0.00 C ATOM 375 OE1 GLU A 27 -5.322 2.870 12.493 1.00 0.00 O ATOM 376 OE2 GLU A 27 -4.341 4.826 12.567 1.00 0.00 O ATOM 0 H GLU A 27 -4.372 1.077 8.587 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.520 3.355 8.525 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.690 1.557 10.655 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.374 2.666 10.985 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -3.791 4.556 10.181 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.110 3.435 9.910 1.00 0.00 H new ATOM 383 N SER A 28 -1.684 0.298 8.336 1.00 0.00 N ATOM 384 CA SER A 28 -0.598 -0.629 8.145 1.00 0.00 C ATOM 385 C SER A 28 -0.696 -1.184 6.736 1.00 0.00 C ATOM 386 O SER A 28 -1.625 -0.828 6.006 1.00 0.00 O ATOM 387 CB SER A 28 -0.681 -1.753 9.173 1.00 0.00 C ATOM 388 OG SER A 28 -2.019 -2.199 9.353 1.00 0.00 O ATOM 0 H SER A 28 -2.595 -0.072 8.064 1.00 0.00 H new ATOM 0 HA SER A 28 0.359 -0.125 8.279 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.059 -2.588 8.851 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.281 -1.406 10.126 1.00 0.00 H new ATOM 0 HG SER A 28 -2.037 -2.920 10.016 1.00 0.00 H new ATOM 394 N CYS A 29 0.233 -2.041 6.343 1.00 0.00 N ATOM 395 CA CYS A 29 0.183 -2.617 5.013 1.00 0.00 C ATOM 396 C CYS A 29 -1.095 -3.412 4.822 1.00 0.00 C ATOM 397 O CYS A 29 -1.779 -3.771 5.779 1.00 0.00 O ATOM 398 CB CYS A 29 1.369 -3.535 4.757 1.00 0.00 C ATOM 399 SG CYS A 29 2.997 -2.725 4.831 1.00 0.00 S ATOM 0 H CYS A 29 1.018 -2.348 6.917 1.00 0.00 H new ATOM 0 HA CYS A 29 0.215 -1.788 4.306 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.348 -4.343 5.488 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.251 -3.991 3.774 1.00 0.00 H new ATOM 404 N THR A 30 -1.397 -3.688 3.581 1.00 0.00 N ATOM 405 CA THR A 30 -2.584 -4.441 3.237 1.00 0.00 C ATOM 406 C THR A 30 -2.289 -5.318 2.039 1.00 0.00 C ATOM 407 O THR A 30 -1.276 -5.147 1.365 1.00 0.00 O ATOM 408 CB THR A 30 -3.741 -3.482 2.893 1.00 0.00 C ATOM 409 OG1 THR A 30 -4.958 -4.192 2.743 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.494 -2.720 1.608 1.00 0.00 C ATOM 0 H THR A 30 -0.834 -3.401 2.781 1.00 0.00 H new ATOM 0 HA THR A 30 -2.874 -5.058 4.088 1.00 0.00 H new ATOM 0 HB THR A 30 -3.803 -2.778 3.723 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.685 -3.560 2.564 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.337 -2.058 1.410 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.584 -2.129 1.705 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.383 -3.424 0.783 1.00 0.00 H new ATOM 418 N SER A 31 -3.198 -6.210 1.749 1.00 0.00 N ATOM 419 CA SER A 31 -3.068 -7.062 0.600 1.00 0.00 C ATOM 420 C SER A 31 -4.338 -6.909 -0.231 1.00 0.00 C ATOM 421 O SER A 31 -4.712 -7.787 -1.009 1.00 0.00 O ATOM 422 CB SER A 31 -2.796 -8.509 1.026 1.00 0.00 C ATOM 423 OG SER A 31 -3.711 -8.943 2.025 1.00 0.00 O ATOM 0 H SER A 31 -4.043 -6.365 2.299 1.00 0.00 H new ATOM 0 HA SER A 31 -2.213 -6.775 -0.012 1.00 0.00 H new ATOM 0 HB2 SER A 31 -2.867 -9.164 0.158 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.777 -8.592 1.405 1.00 0.00 H new ATOM 0 HG SER A 31 -3.510 -9.870 2.272 1.00 0.00 H new ATOM 429 N ALA A 32 -4.984 -5.750 -0.031 1.00 0.00 N ATOM 430 CA ALA A 32 -6.223 -5.387 -0.717 1.00 0.00 C ATOM 431 C ALA A 32 -6.011 -5.305 -2.213 1.00 0.00 C ATOM 432 O ALA A 32 -4.978 -4.821 -2.670 1.00 0.00 O ATOM 433 CB ALA A 32 -6.739 -4.047 -0.194 1.00 0.00 C ATOM 0 H ALA A 32 -4.654 -5.036 0.618 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.962 -6.163 -0.516 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.662 -3.786 -0.711 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -6.932 -4.124 0.876 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.991 -3.274 -0.373 1.00 0.00 H new ATOM 439 N GLY A 33 -6.984 -5.780 -2.972 1.00 0.00 N ATOM 440 CA GLY A 33 -6.867 -5.756 -4.417 1.00 0.00 C ATOM 441 C GLY A 33 -5.911 -6.825 -4.922 1.00 0.00 C ATOM 442 O GLY A 33 -5.807 -7.056 -6.127 1.00 0.00 O ATOM 0 H GLY A 33 -7.852 -6.181 -2.617 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.850 -5.906 -4.864 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.518 -4.775 -4.737 1.00 0.00 H new ATOM 446 N ARG A 34 -5.204 -7.475 -3.997 1.00 0.00 N ATOM 447 CA ARG A 34 -4.254 -8.511 -4.343 1.00 0.00 C ATOM 448 C ARG A 34 -4.780 -9.882 -3.933 1.00 0.00 C ATOM 449 O ARG A 34 -5.327 -10.620 -4.750 1.00 0.00 O ATOM 450 CB ARG A 34 -2.910 -8.257 -3.652 1.00 0.00 C ATOM 451 CG ARG A 34 -2.275 -6.912 -3.971 1.00 0.00 C ATOM 452 CD ARG A 34 -0.765 -7.049 -4.086 1.00 0.00 C ATOM 453 NE ARG A 34 -0.400 -8.141 -4.991 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.601 -8.124 -6.314 1.00 0.00 C ATOM 455 NH1 ARG A 34 -1.083 -7.036 -6.909 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.322 -9.196 -7.037 1.00 0.00 N ATOM 0 H ARG A 34 -5.279 -7.294 -2.996 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.114 -8.491 -5.424 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.052 -8.330 -2.574 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.216 -9.048 -3.936 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.683 -6.523 -4.904 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.522 -6.192 -3.191 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.339 -6.114 -4.450 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.338 -7.232 -3.100 1.00 0.00 H new ATOM 0 HE ARG A 34 0.036 -8.969 -4.586 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.302 -6.207 -6.356 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.233 -7.031 -7.918 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.046 -10.034 -6.586 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.475 -9.185 -8.045 1.00 0.00 H new ATOM 500 N LYS A 38 1.616 -11.249 -1.983 1.00 0.00 N ATOM 501 CA LYS A 38 2.392 -10.053 -1.713 1.00 0.00 C ATOM 502 C LYS A 38 1.526 -8.939 -1.135 1.00 0.00 C ATOM 503 O LYS A 38 0.438 -8.657 -1.643 1.00 0.00 O ATOM 504 CB LYS A 38 3.053 -9.560 -3.003 1.00 0.00 C ATOM 505 CG LYS A 38 3.874 -10.616 -3.742 1.00 0.00 C ATOM 506 CD LYS A 38 3.011 -11.652 -4.450 1.00 0.00 C ATOM 507 CE LYS A 38 3.843 -12.661 -5.222 1.00 0.00 C ATOM 508 NZ LYS A 38 2.993 -13.750 -5.776 1.00 0.00 N ATOM 0 HA LYS A 38 3.153 -10.312 -0.977 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.278 -9.187 -3.673 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.701 -8.717 -2.764 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.515 -10.124 -4.474 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.530 -11.121 -3.032 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.398 -12.175 -3.716 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.328 -11.148 -5.134 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.368 -12.158 -6.034 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.603 -13.087 -4.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 3.589 -14.424 -6.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 2.511 -14.244 -4.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.284 -13.344 -6.420 1.00 0.00 H new ATOM 522 N MET A 39 2.026 -8.290 -0.093 1.00 0.00 N ATOM 523 CA MET A 39 1.318 -7.189 0.523 1.00 0.00 C ATOM 524 C MET A 39 1.886 -5.880 -0.002 1.00 0.00 C ATOM 525 O MET A 39 2.995 -5.850 -0.533 1.00 0.00 O ATOM 526 CB MET A 39 1.433 -7.253 2.040 1.00 0.00 C ATOM 527 CG MET A 39 0.741 -8.457 2.653 1.00 0.00 C ATOM 528 SD MET A 39 0.795 -8.450 4.454 1.00 0.00 S ATOM 529 CE MET A 39 -0.189 -9.901 4.830 1.00 0.00 C ATOM 0 H MET A 39 2.922 -8.512 0.341 1.00 0.00 H new ATOM 0 HA MET A 39 0.260 -7.254 0.269 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.487 -7.272 2.315 1.00 0.00 H new ATOM 0 HB3 MET A 39 1.008 -6.344 2.467 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.298 -8.479 2.325 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.211 -9.368 2.283 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.248 -10.030 5.911 1.00 0.00 H new ATOM 0 HE2 MET A 39 -1.193 -9.775 4.424 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.275 -10.781 4.384 1.00 0.00 H new ATOM 539 N TRP A 40 1.134 -4.803 0.124 1.00 0.00 N ATOM 540 CA TRP A 40 1.594 -3.516 -0.372 1.00 0.00 C ATOM 541 C TRP A 40 1.150 -2.363 0.530 1.00 0.00 C ATOM 542 O TRP A 40 0.582 -2.567 1.605 1.00 0.00 O ATOM 543 CB TRP A 40 1.075 -3.287 -1.794 1.00 0.00 C ATOM 544 CG TRP A 40 -0.413 -3.274 -1.859 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.260 -4.338 -1.741 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.235 -2.123 -2.000 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.554 -3.913 -1.828 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.564 -2.557 -1.985 1.00 0.00 C ATOM 549 CE3 TRP A 40 -0.976 -0.767 -2.148 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.627 -1.685 -2.105 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.037 0.105 -2.266 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.349 -0.360 -2.241 1.00 0.00 C ATOM 0 H TRP A 40 0.212 -4.790 0.560 1.00 0.00 H new ATOM 0 HA TRP A 40 2.684 -3.537 -0.374 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.461 -2.340 -2.171 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.458 -4.070 -2.448 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -0.952 -5.363 -1.600 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.379 -4.511 -1.783 1.00 0.00 H new ATOM 0 HE3 TRP A 40 0.040 -0.401 -2.170 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.646 -2.043 -2.091 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -1.848 1.162 -2.379 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.162 0.345 -2.331 1.00 0.00 H new ATOM 563 N CYS A 41 1.416 -1.153 0.062 1.00 0.00 N ATOM 564 CA CYS A 41 1.072 0.076 0.763 1.00 0.00 C ATOM 565 C CYS A 41 0.932 1.196 -0.251 1.00 0.00 C ATOM 566 O CYS A 41 1.723 1.288 -1.190 1.00 0.00 O ATOM 567 CB CYS A 41 2.158 0.436 1.789 1.00 0.00 C ATOM 568 SG CYS A 41 3.845 0.436 1.093 1.00 0.00 S ATOM 0 H CYS A 41 1.885 -0.994 -0.830 1.00 0.00 H new ATOM 0 HA CYS A 41 0.132 -0.066 1.296 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.944 1.422 2.202 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.115 -0.273 2.616 1.00 0.00 H new ATOM 573 N ALA A 42 -0.069 2.044 -0.092 1.00 0.00 N ATOM 574 CA ALA A 42 -0.253 3.138 -1.032 1.00 0.00 C ATOM 575 C ALA A 42 0.751 4.235 -0.764 1.00 0.00 C ATOM 576 O ALA A 42 1.236 4.387 0.356 1.00 0.00 O ATOM 577 CB ALA A 42 -1.660 3.693 -0.977 1.00 0.00 C ATOM 0 H ALA A 42 -0.754 2.000 0.662 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.091 2.741 -2.034 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.758 4.508 -1.694 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.372 2.905 -1.224 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.865 4.065 0.027 1.00 0.00 H new ATOM 583 N THR A 43 1.068 4.995 -1.788 1.00 0.00 N ATOM 584 CA THR A 43 2.023 6.070 -1.646 1.00 0.00 C ATOM 585 C THR A 43 1.300 7.408 -1.615 1.00 0.00 C ATOM 586 O THR A 43 1.904 8.478 -1.737 1.00 0.00 O ATOM 587 CB THR A 43 3.043 5.976 -2.776 1.00 0.00 C ATOM 588 OG1 THR A 43 2.430 6.184 -4.037 1.00 0.00 O ATOM 589 CG2 THR A 43 3.712 4.615 -2.809 1.00 0.00 C ATOM 0 H THR A 43 0.680 4.889 -2.725 1.00 0.00 H new ATOM 0 HA THR A 43 2.562 5.985 -0.702 1.00 0.00 H new ATOM 0 HB THR A 43 3.785 6.751 -2.584 1.00 0.00 H new ATOM 0 HG1 THR A 43 3.106 6.120 -4.744 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.433 4.583 -3.626 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.227 4.440 -1.864 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.958 3.843 -2.960 1.00 0.00 H new ATOM 597 N THR A 44 -0.011 7.325 -1.421 1.00 0.00 N ATOM 598 CA THR A 44 -0.864 8.494 -1.338 1.00 0.00 C ATOM 599 C THR A 44 -1.866 8.317 -0.199 1.00 0.00 C ATOM 600 O THR A 44 -2.278 7.193 0.094 1.00 0.00 O ATOM 601 CB THR A 44 -1.593 8.714 -2.669 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.294 7.546 -3.068 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.662 9.099 -3.801 1.00 0.00 C ATOM 0 H THR A 44 -0.509 6.441 -1.317 1.00 0.00 H new ATOM 0 HA THR A 44 -0.252 9.373 -1.136 1.00 0.00 H new ATOM 0 HB THR A 44 -2.282 9.538 -2.484 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.259 7.713 -3.025 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.239 9.240 -4.715 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.148 10.027 -3.550 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.072 8.307 -3.954 1.00 0.00 H new ATOM 611 N ALA A 45 -2.237 9.423 0.446 1.00 0.00 N ATOM 612 CA ALA A 45 -3.189 9.393 1.565 1.00 0.00 C ATOM 613 C ALA A 45 -4.464 8.639 1.192 1.00 0.00 C ATOM 614 O ALA A 45 -4.954 7.809 1.956 1.00 0.00 O ATOM 615 CB ALA A 45 -3.517 10.805 2.019 1.00 0.00 C ATOM 0 H ALA A 45 -1.894 10.355 0.215 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.718 8.860 2.391 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -4.223 10.766 2.848 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.604 11.304 2.343 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.960 11.360 1.192 1.00 0.00 H new ATOM 621 N ASN A 46 -4.979 8.897 0.001 1.00 0.00 N ATOM 622 CA ASN A 46 -6.165 8.198 -0.465 1.00 0.00 C ATOM 623 C ASN A 46 -5.812 7.440 -1.728 1.00 0.00 C ATOM 624 O ASN A 46 -5.582 8.036 -2.783 1.00 0.00 O ATOM 625 CB ASN A 46 -7.333 9.153 -0.708 1.00 0.00 C ATOM 626 CG ASN A 46 -8.649 8.420 -0.837 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.862 7.649 -1.774 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.531 8.631 0.127 1.00 0.00 N ATOM 0 H ASN A 46 -4.599 9.579 -0.655 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.492 7.502 0.308 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.395 9.866 0.114 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.148 9.728 -1.615 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.428 8.146 0.112 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.313 9.278 0.885 1.00 0.00 H new ATOM 635 N TYR A 47 -5.725 6.126 -1.603 1.00 0.00 N ATOM 636 CA TYR A 47 -5.353 5.276 -2.721 1.00 0.00 C ATOM 637 C TYR A 47 -6.456 5.173 -3.761 1.00 0.00 C ATOM 638 O TYR A 47 -6.174 5.027 -4.943 1.00 0.00 O ATOM 639 CB TYR A 47 -4.972 3.883 -2.231 1.00 0.00 C ATOM 640 CG TYR A 47 -4.518 2.981 -3.348 1.00 0.00 C ATOM 641 CD1 TYR A 47 -3.297 3.187 -3.972 1.00 0.00 C ATOM 642 CD2 TYR A 47 -5.316 1.944 -3.797 1.00 0.00 C ATOM 643 CE1 TYR A 47 -2.886 2.381 -5.008 1.00 0.00 C ATOM 644 CE2 TYR A 47 -4.909 1.138 -4.835 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.700 1.356 -5.432 1.00 0.00 C ATOM 646 OH TYR A 47 -3.314 0.547 -6.467 1.00 0.00 O ATOM 0 H TYR A 47 -5.908 5.623 -0.734 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.492 5.742 -3.199 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.176 3.967 -1.491 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -5.828 3.432 -1.729 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.659 3.993 -3.640 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.271 1.765 -3.326 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.932 2.551 -5.485 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.544 0.334 -5.177 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.354 0.362 -6.397 1.00 0.00 H new ATOM 656 N ASP A 48 -7.703 5.239 -3.335 1.00 0.00 N ATOM 657 CA ASP A 48 -8.813 5.143 -4.269 1.00 0.00 C ATOM 658 C ASP A 48 -8.855 6.340 -5.213 1.00 0.00 C ATOM 659 O ASP A 48 -9.385 6.256 -6.320 1.00 0.00 O ATOM 660 CB ASP A 48 -10.132 5.010 -3.520 1.00 0.00 C ATOM 661 CG ASP A 48 -10.489 3.565 -3.251 1.00 0.00 C ATOM 662 OD1 ASP A 48 -9.722 2.677 -3.671 1.00 0.00 O ATOM 663 OD2 ASP A 48 -11.544 3.311 -2.642 1.00 0.00 O ATOM 0 H ASP A 48 -7.973 5.357 -2.359 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.660 4.248 -4.873 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -10.068 5.549 -2.575 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -10.927 5.478 -4.101 1.00 0.00 H new ATOM 668 N ASP A 49 -8.300 7.453 -4.760 1.00 0.00 N ATOM 669 CA ASP A 49 -8.269 8.679 -5.541 1.00 0.00 C ATOM 670 C ASP A 49 -7.091 8.719 -6.515 1.00 0.00 C ATOM 671 O ASP A 49 -7.276 8.891 -7.719 1.00 0.00 O ATOM 672 CB ASP A 49 -8.179 9.891 -4.607 1.00 0.00 C ATOM 673 CG ASP A 49 -9.455 10.154 -3.836 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.460 9.464 -4.083 1.00 0.00 O ATOM 675 OD2 ASP A 49 -9.456 11.074 -2.991 1.00 0.00 O ATOM 0 H ASP A 49 -7.860 7.532 -3.843 1.00 0.00 H new ATOM 0 HA ASP A 49 -9.191 8.709 -6.122 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.363 9.736 -3.901 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.930 10.775 -5.194 1.00 0.00 H new ATOM 680 N ASP A 50 -5.877 8.623 -5.975 1.00 0.00 N ATOM 681 CA ASP A 50 -4.654 8.719 -6.784 1.00 0.00 C ATOM 682 C ASP A 50 -4.186 7.382 -7.368 1.00 0.00 C ATOM 683 O ASP A 50 -3.414 7.374 -8.326 1.00 0.00 O ATOM 684 CB ASP A 50 -3.527 9.328 -5.943 1.00 0.00 C ATOM 685 CG ASP A 50 -3.810 10.754 -5.526 1.00 0.00 C ATOM 686 OD1 ASP A 50 -4.710 11.383 -6.112 1.00 0.00 O ATOM 687 OD2 ASP A 50 -3.113 11.260 -4.626 1.00 0.00 O ATOM 0 H ASP A 50 -5.710 8.479 -4.979 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.900 9.357 -7.632 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.374 8.718 -5.053 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.598 9.299 -6.513 1.00 0.00 H new ATOM 692 N ARG A 51 -4.646 6.270 -6.798 1.00 0.00 N ATOM 693 CA ARG A 51 -4.288 4.933 -7.246 1.00 0.00 C ATOM 694 C ARG A 51 -2.795 4.730 -7.507 1.00 0.00 C ATOM 695 O ARG A 51 -2.398 4.188 -8.542 1.00 0.00 O ATOM 696 CB ARG A 51 -5.127 4.552 -8.442 1.00 0.00 C ATOM 697 CG ARG A 51 -6.591 4.461 -8.064 1.00 0.00 C ATOM 698 CD ARG A 51 -7.187 3.164 -8.541 1.00 0.00 C ATOM 699 NE ARG A 51 -8.623 3.062 -8.269 1.00 0.00 N ATOM 700 CZ ARG A 51 -9.137 2.842 -7.060 1.00 0.00 C ATOM 701 NH1 ARG A 51 -8.346 2.636 -6.020 1.00 0.00 N ATOM 702 NH2 ARG A 51 -10.453 2.806 -6.902 1.00 0.00 N ATOM 0 H ARG A 51 -5.285 6.276 -6.003 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.509 4.258 -6.419 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.996 5.290 -9.234 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.789 3.595 -8.839 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.697 4.539 -6.982 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -7.136 5.299 -8.499 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -7.018 3.065 -9.613 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -6.671 2.334 -8.059 1.00 0.00 H new ATOM 0 HE ARG A 51 -9.268 3.166 -9.052 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -7.333 2.645 -6.140 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -8.749 2.468 -5.098 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -11.067 2.946 -7.704 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -10.851 2.638 -5.978 1.00 0.00 H new ATOM 716 N LYS A 52 -1.978 5.102 -6.530 1.00 0.00 N ATOM 717 CA LYS A 52 -0.541 4.896 -6.612 1.00 0.00 C ATOM 718 C LYS A 52 -0.127 4.011 -5.461 1.00 0.00 C ATOM 719 O LYS A 52 -0.416 4.307 -4.301 1.00 0.00 O ATOM 720 CB LYS A 52 0.236 6.213 -6.593 1.00 0.00 C ATOM 721 CG LYS A 52 0.188 6.968 -7.908 1.00 0.00 C ATOM 722 CD LYS A 52 1.013 8.243 -7.842 1.00 0.00 C ATOM 723 CE LYS A 52 1.058 8.948 -9.185 1.00 0.00 C ATOM 724 NZ LYS A 52 1.688 8.104 -10.239 1.00 0.00 N ATOM 0 H LYS A 52 -2.290 5.550 -5.668 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.305 4.419 -7.563 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.164 6.850 -5.804 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.276 6.007 -6.340 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.562 6.331 -8.710 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.846 7.213 -8.152 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.590 8.912 -7.093 1.00 0.00 H new ATOM 0 HD3 LYS A 52 2.027 8.005 -7.521 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.045 9.212 -9.490 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.615 9.880 -9.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.961 8.702 -11.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.533 7.638 -9.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 1.010 7.382 -10.557 1.00 0.00 H new ATOM 738 N TRP A 53 0.475 2.883 -5.785 1.00 0.00 N ATOM 739 CA TRP A 53 0.829 1.917 -4.768 1.00 0.00 C ATOM 740 C TRP A 53 2.219 1.323 -4.936 1.00 0.00 C ATOM 741 O TRP A 53 2.928 1.574 -5.914 1.00 0.00 O ATOM 742 CB TRP A 53 -0.187 0.790 -4.819 1.00 0.00 C ATOM 743 CG TRP A 53 -0.152 0.028 -6.099 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.472 0.446 -7.357 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.264 -1.302 -6.211 1.00 0.00 C ATOM 746 NE1 TRP A 53 -0.276 -0.582 -8.247 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.176 -1.676 -7.558 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.701 -2.204 -5.272 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.524 -2.952 -7.991 1.00 0.00 C ATOM 750 CZ3 TRP A 53 1.048 -3.475 -5.687 1.00 0.00 C ATOM 751 CH2 TRP A 53 0.956 -3.841 -7.039 1.00 0.00 C ATOM 0 H TRP A 53 0.727 2.616 -6.737 1.00 0.00 H new ATOM 0 HA TRP A 53 0.829 2.442 -3.813 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -0.003 0.106 -3.991 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.186 1.203 -4.676 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.825 1.434 -7.614 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.440 -0.538 -9.253 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.772 -1.925 -4.231 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.457 -3.231 -9.032 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.395 -4.196 -4.962 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.231 -4.842 -7.336 1.00 0.00 H new ATOM 762 N GLY A 54 2.561 0.491 -3.970 1.00 0.00 N ATOM 763 CA GLY A 54 3.821 -0.207 -3.960 1.00 0.00 C ATOM 764 C GLY A 54 3.829 -1.258 -2.875 1.00 0.00 C ATOM 765 O GLY A 54 3.171 -1.092 -1.861 1.00 0.00 O ATOM 0 H GLY A 54 1.965 0.283 -3.169 1.00 0.00 H new ATOM 0 HA2 GLY A 54 3.993 -0.674 -4.930 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.635 0.500 -3.797 1.00 0.00 H new ATOM 769 N PHE A 55 4.549 -2.345 -3.087 1.00 0.00 N ATOM 770 CA PHE A 55 4.614 -3.437 -2.124 1.00 0.00 C ATOM 771 C PHE A 55 5.268 -3.029 -0.810 1.00 0.00 C ATOM 772 O PHE A 55 5.961 -2.018 -0.725 1.00 0.00 O ATOM 773 CB PHE A 55 5.420 -4.590 -2.707 1.00 0.00 C ATOM 774 CG PHE A 55 4.723 -5.399 -3.757 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.389 -5.198 -4.048 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.414 -6.385 -4.439 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.757 -5.967 -5.007 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.785 -7.155 -5.395 1.00 0.00 C ATOM 779 CZ PHE A 55 3.454 -6.945 -5.677 1.00 0.00 C ATOM 0 H PHE A 55 5.105 -2.498 -3.928 1.00 0.00 H new ATOM 0 HA PHE A 55 3.584 -3.730 -1.920 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.339 -4.188 -3.133 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.710 -5.255 -1.894 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.835 -4.434 -3.523 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.458 -6.554 -4.220 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.714 -5.799 -5.231 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.335 -7.921 -5.921 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.958 -7.548 -6.423 1.00 0.00 H new ATOM 789 N CYS A 56 5.089 -3.878 0.191 1.00 0.00 N ATOM 790 CA CYS A 56 5.708 -3.681 1.492 1.00 0.00 C ATOM 791 C CYS A 56 6.919 -4.611 1.572 1.00 0.00 C ATOM 792 O CYS A 56 7.083 -5.467 0.693 1.00 0.00 O ATOM 793 CB CYS A 56 4.701 -3.947 2.619 1.00 0.00 C ATOM 794 SG CYS A 56 3.525 -2.579 2.877 1.00 0.00 S ATOM 0 H CYS A 56 4.514 -4.718 0.125 1.00 0.00 H new ATOM 0 HA CYS A 56 6.034 -2.648 1.614 1.00 0.00 H new ATOM 0 HB2 CYS A 56 4.145 -4.856 2.392 1.00 0.00 H new ATOM 0 HB3 CYS A 56 5.244 -4.129 3.546 1.00 0.00 H new