USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=10 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 Set 1.1: A 24 ASN : amide:sc= 0.0706 X(o=0.12,f=-0.021) USER MOD Set 1.2: A 26 TYR OH : rot 180:sc= 0.046 USER MOD Single : A 5 THR OG1 : rot -96:sc= 1.3 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.247 F(o=-3.2!,f=-0.25) USER MOD Single : A 20 THR OG1 : rot 180:sc=-0.00726 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 179:sc= -0.0827 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 -140:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.662 K(o=-0.66,f=-7.2!) USER MOD Single : A 47 TYR OH : rot 177:sc= 1.47 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 64 N THR A 5 9.235 0.559 -1.345 1.00 0.00 N ATOM 65 CA THR A 5 8.217 -0.387 -1.743 1.00 0.00 C ATOM 66 C THR A 5 8.725 -1.323 -2.827 1.00 0.00 C ATOM 67 O THR A 5 9.689 -1.024 -3.536 1.00 0.00 O ATOM 68 CB THR A 5 6.998 0.361 -2.276 1.00 0.00 C ATOM 69 OG1 THR A 5 7.397 1.462 -3.075 1.00 0.00 O ATOM 70 CG2 THR A 5 6.066 0.879 -1.206 1.00 0.00 C ATOM 0 HA THR A 5 7.950 -0.976 -0.866 1.00 0.00 H new ATOM 0 HB THR A 5 6.452 -0.381 -2.858 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.402 2.277 -2.530 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.228 1.397 -1.673 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.692 0.044 -0.614 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.604 1.571 -0.558 1.00 0.00 H new ATOM 78 N VAL A 6 8.024 -2.427 -2.976 1.00 0.00 N ATOM 79 CA VAL A 6 8.316 -3.413 -4.000 1.00 0.00 C ATOM 80 C VAL A 6 7.114 -3.448 -4.910 1.00 0.00 C ATOM 81 O VAL A 6 6.275 -2.554 -4.829 1.00 0.00 O ATOM 82 CB VAL A 6 8.539 -4.822 -3.407 1.00 0.00 C ATOM 83 CG1 VAL A 6 9.738 -5.493 -4.049 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.698 -4.772 -1.895 1.00 0.00 C ATOM 0 H VAL A 6 7.228 -2.669 -2.386 1.00 0.00 H new ATOM 0 HA VAL A 6 9.233 -3.138 -4.522 1.00 0.00 H new ATOM 0 HB VAL A 6 7.652 -5.416 -3.628 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.876 -6.484 -3.616 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.571 -5.586 -5.122 1.00 0.00 H new ATOM 0 HG13 VAL A 6 10.630 -4.892 -3.871 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.853 -5.781 -1.512 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.557 -4.151 -1.640 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.798 -4.349 -1.448 1.00 0.00 H new ATOM 94 N GLY A 7 7.015 -4.476 -5.732 1.00 0.00 N ATOM 95 CA GLY A 7 5.863 -4.628 -6.621 1.00 0.00 C ATOM 96 C GLY A 7 5.368 -3.315 -7.190 1.00 0.00 C ATOM 97 O GLY A 7 6.150 -2.536 -7.737 1.00 0.00 O ATOM 0 H GLY A 7 7.711 -5.218 -5.808 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.131 -5.293 -7.442 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.051 -5.108 -6.074 1.00 0.00 H new ATOM 101 N GLY A 8 4.069 -3.070 -6.980 1.00 0.00 N ATOM 102 CA GLY A 8 3.403 -1.835 -7.387 1.00 0.00 C ATOM 103 C GLY A 8 3.957 -1.157 -8.620 1.00 0.00 C ATOM 104 O GLY A 8 4.252 -1.797 -9.630 1.00 0.00 O ATOM 0 H GLY A 8 3.447 -3.733 -6.517 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.349 -2.054 -7.560 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.450 -1.130 -6.557 1.00 0.00 H new ATOM 108 N ASN A 9 4.083 0.158 -8.520 1.00 0.00 N ATOM 109 CA ASN A 9 4.602 0.981 -9.605 1.00 0.00 C ATOM 110 C ASN A 9 5.116 2.305 -9.057 1.00 0.00 C ATOM 111 O ASN A 9 5.059 3.341 -9.721 1.00 0.00 O ATOM 112 CB ASN A 9 3.554 1.208 -10.716 1.00 0.00 C ATOM 113 CG ASN A 9 2.222 1.778 -10.255 1.00 0.00 C ATOM 114 OD1 ASN A 9 2.089 2.026 -8.975 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 1.319 1.992 -11.063 1.00 0.00 N flip ATOM 0 H ASN A 9 3.829 0.686 -7.685 1.00 0.00 H new ATOM 0 HA ASN A 9 5.432 0.443 -10.063 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.979 1.882 -11.460 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.369 0.257 -11.216 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.460 1.786 -12.052 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.429 2.375 -10.744 1.00 0.00 H new ATOM 147 N ALA A 13 9.083 5.093 -3.761 1.00 0.00 N ATOM 148 CA ALA A 13 8.172 5.808 -2.878 1.00 0.00 C ATOM 149 C ALA A 13 7.807 4.949 -1.676 1.00 0.00 C ATOM 150 O ALA A 13 7.650 3.738 -1.799 1.00 0.00 O ATOM 151 CB ALA A 13 6.917 6.231 -3.627 1.00 0.00 C ATOM 0 HA ALA A 13 8.679 6.705 -2.522 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.250 6.763 -2.949 1.00 0.00 H new ATOM 0 HB2 ALA A 13 7.190 6.885 -4.455 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.410 5.348 -4.015 1.00 0.00 H new ATOM 157 N PRO A 14 7.665 5.565 -0.495 1.00 0.00 N ATOM 158 CA PRO A 14 7.312 4.852 0.725 1.00 0.00 C ATOM 159 C PRO A 14 5.803 4.696 0.887 1.00 0.00 C ATOM 160 O PRO A 14 5.025 5.357 0.199 1.00 0.00 O ATOM 161 CB PRO A 14 7.880 5.756 1.817 1.00 0.00 C ATOM 162 CG PRO A 14 7.830 7.139 1.251 1.00 0.00 C ATOM 163 CD PRO A 14 7.836 7.010 -0.255 1.00 0.00 C ATOM 0 HA PRO A 14 7.702 3.834 0.742 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.292 5.684 2.732 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.901 5.472 2.071 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.934 7.660 1.588 1.00 0.00 H new ATOM 0 HG3 PRO A 14 8.685 7.724 1.590 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.029 7.587 -0.707 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.769 7.377 -0.682 1.00 0.00 H new ATOM 171 N CYS A 15 5.387 3.835 1.805 1.00 0.00 N ATOM 172 CA CYS A 15 3.964 3.622 2.044 1.00 0.00 C ATOM 173 C CYS A 15 3.425 4.733 2.945 1.00 0.00 C ATOM 174 O CYS A 15 4.040 5.055 3.962 1.00 0.00 O ATOM 175 CB CYS A 15 3.715 2.275 2.733 1.00 0.00 C ATOM 176 SG CYS A 15 4.849 0.933 2.240 1.00 0.00 S ATOM 0 H CYS A 15 6.007 3.277 2.392 1.00 0.00 H new ATOM 0 HA CYS A 15 3.456 3.628 1.080 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.791 2.416 3.811 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.692 1.961 2.524 1.00 0.00 H new ATOM 181 N VAL A 16 2.283 5.306 2.594 1.00 0.00 N ATOM 182 CA VAL A 16 1.689 6.360 3.407 1.00 0.00 C ATOM 183 C VAL A 16 0.633 5.777 4.339 1.00 0.00 C ATOM 184 O VAL A 16 -0.380 5.245 3.887 1.00 0.00 O ATOM 185 CB VAL A 16 1.060 7.466 2.537 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.335 8.487 3.402 1.00 0.00 C ATOM 187 CG2 VAL A 16 2.127 8.145 1.691 1.00 0.00 C ATOM 0 H VAL A 16 1.752 5.062 1.758 1.00 0.00 H new ATOM 0 HA VAL A 16 2.489 6.808 3.996 1.00 0.00 H new ATOM 0 HB VAL A 16 0.330 7.005 1.872 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.101 9.258 2.767 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.456 7.991 3.965 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.042 8.944 4.095 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.668 8.924 1.082 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.879 8.590 2.342 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.600 7.408 1.042 1.00 0.00 H new ATOM 197 N PHE A 17 0.878 5.865 5.637 1.00 0.00 N ATOM 198 CA PHE A 17 -0.044 5.337 6.624 1.00 0.00 C ATOM 199 C PHE A 17 -0.578 6.438 7.526 1.00 0.00 C ATOM 200 O PHE A 17 0.165 7.325 7.938 1.00 0.00 O ATOM 201 CB PHE A 17 0.654 4.286 7.480 1.00 0.00 C ATOM 202 CG PHE A 17 0.993 3.014 6.760 1.00 0.00 C ATOM 203 CD1 PHE A 17 0.465 2.726 5.514 1.00 0.00 C ATOM 204 CD2 PHE A 17 1.862 2.113 7.335 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.803 1.561 4.857 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.214 0.946 6.687 1.00 0.00 C ATOM 207 CZ PHE A 17 1.686 0.663 5.440 1.00 0.00 C ATOM 0 H PHE A 17 1.713 6.300 6.031 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.881 4.887 6.089 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.572 4.716 7.882 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.015 4.047 8.330 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.219 3.421 5.051 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.275 2.323 8.310 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.379 1.347 3.887 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.901 0.255 7.153 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.958 -0.247 4.926 1.00 0.00 H new ATOM 217 N PRO A 18 -1.877 6.386 7.854 1.00 0.00 N ATOM 218 CA PRO A 18 -2.781 5.346 7.379 1.00 0.00 C ATOM 219 C PRO A 18 -3.364 5.691 6.014 1.00 0.00 C ATOM 220 O PRO A 18 -3.785 6.828 5.787 1.00 0.00 O ATOM 221 CB PRO A 18 -3.890 5.323 8.443 1.00 0.00 C ATOM 222 CG PRO A 18 -3.648 6.502 9.345 1.00 0.00 C ATOM 223 CD PRO A 18 -2.575 7.345 8.708 1.00 0.00 C ATOM 0 HA PRO A 18 -2.279 4.387 7.252 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.874 5.387 7.978 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.865 4.391 9.008 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.563 7.080 9.475 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.337 6.170 10.336 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.996 8.169 8.132 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -1.910 7.784 9.452 1.00 0.00 H new ATOM 231 N PHE A 19 -3.410 4.726 5.108 1.00 0.00 N ATOM 232 CA PHE A 19 -3.976 4.994 3.798 1.00 0.00 C ATOM 233 C PHE A 19 -5.355 4.384 3.714 1.00 0.00 C ATOM 234 O PHE A 19 -5.904 3.952 4.721 1.00 0.00 O ATOM 235 CB PHE A 19 -3.059 4.510 2.655 1.00 0.00 C ATOM 236 CG PHE A 19 -2.917 3.022 2.490 1.00 0.00 C ATOM 237 CD1 PHE A 19 -3.783 2.315 1.672 1.00 0.00 C ATOM 238 CD2 PHE A 19 -1.894 2.343 3.117 1.00 0.00 C ATOM 239 CE1 PHE A 19 -3.629 0.965 1.483 1.00 0.00 C ATOM 240 CE2 PHE A 19 -1.739 0.981 2.939 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.606 0.292 2.121 1.00 0.00 C ATOM 0 H PHE A 19 -3.071 3.774 5.251 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.061 6.073 3.671 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.435 4.922 1.719 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.066 4.932 2.813 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.590 2.834 1.176 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.207 2.881 3.754 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.307 0.429 0.836 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.939 0.458 3.441 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.486 -0.772 1.979 1.00 0.00 H new ATOM 251 N THR A 20 -5.927 4.358 2.538 1.00 0.00 N ATOM 252 CA THR A 20 -7.247 3.795 2.371 1.00 0.00 C ATOM 253 C THR A 20 -7.377 3.171 0.995 1.00 0.00 C ATOM 254 O THR A 20 -7.109 3.818 -0.018 1.00 0.00 O ATOM 255 CB THR A 20 -8.316 4.879 2.582 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.250 5.401 3.898 1.00 0.00 O ATOM 257 CG2 THR A 20 -9.730 4.391 2.357 1.00 0.00 C ATOM 0 H THR A 20 -5.503 4.718 1.683 1.00 0.00 H new ATOM 0 HA THR A 20 -7.398 3.015 3.118 1.00 0.00 H new ATOM 0 HB THR A 20 -8.093 5.643 1.838 1.00 0.00 H new ATOM 0 HG1 THR A 20 -8.937 6.090 4.011 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.429 5.211 2.524 1.00 0.00 H new ATOM 0 HG22 THR A 20 -9.832 4.030 1.333 1.00 0.00 H new ATOM 0 HG23 THR A 20 -9.950 3.580 3.051 1.00 0.00 H new ATOM 265 N PHE A 21 -7.789 1.912 0.967 1.00 0.00 N ATOM 266 CA PHE A 21 -7.968 1.204 -0.284 1.00 0.00 C ATOM 267 C PHE A 21 -9.404 0.808 -0.436 1.00 0.00 C ATOM 268 O PHE A 21 -9.967 0.178 0.456 1.00 0.00 O ATOM 269 CB PHE A 21 -7.165 -0.082 -0.321 1.00 0.00 C ATOM 270 CG PHE A 21 -7.165 -0.787 -1.659 1.00 0.00 C ATOM 271 CD1 PHE A 21 -6.427 -0.299 -2.720 1.00 0.00 C ATOM 272 CD2 PHE A 21 -7.874 -1.968 -1.838 1.00 0.00 C ATOM 273 CE1 PHE A 21 -6.384 -0.967 -3.926 1.00 0.00 C ATOM 274 CE2 PHE A 21 -7.842 -2.635 -3.049 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.090 -2.137 -4.093 1.00 0.00 C ATOM 0 H PHE A 21 -8.005 1.363 1.799 1.00 0.00 H new ATOM 0 HA PHE A 21 -7.639 1.875 -1.078 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.135 0.140 -0.042 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.559 -0.763 0.433 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -5.874 0.621 -2.603 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -8.457 -2.370 -1.022 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -5.795 -0.572 -4.741 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -8.406 -3.547 -3.178 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.055 -2.662 -5.036 1.00 0.00 H new ATOM 285 N LEU A 22 -9.929 1.077 -1.610 1.00 0.00 N ATOM 286 CA LEU A 22 -11.250 0.692 -2.008 1.00 0.00 C ATOM 287 C LEU A 22 -12.264 0.683 -0.869 1.00 0.00 C ATOM 288 O LEU A 22 -13.080 -0.234 -0.734 1.00 0.00 O ATOM 289 CB LEU A 22 -11.071 -0.649 -2.660 1.00 0.00 C ATOM 290 CG LEU A 22 -10.558 -0.581 -4.089 1.00 0.00 C ATOM 291 CD1 LEU A 22 -11.619 -0.025 -4.955 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.339 0.293 -4.238 1.00 0.00 C ATOM 0 H LEU A 22 -9.424 1.588 -2.334 1.00 0.00 H new ATOM 0 HA LEU A 22 -11.686 1.421 -2.691 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -10.377 -1.241 -2.064 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.026 -1.175 -2.653 1.00 0.00 H new ATOM 0 HG LEU A 22 -10.283 -1.597 -4.374 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -11.260 0.027 -5.983 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -12.499 -0.667 -4.911 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -11.882 0.975 -4.611 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.022 0.300 -5.281 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.579 1.309 -3.925 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -8.533 -0.097 -3.616 1.00 0.00 H new ATOM 304 N GLY A 23 -12.216 1.747 -0.084 1.00 0.00 N ATOM 305 CA GLY A 23 -13.146 1.912 1.023 1.00 0.00 C ATOM 306 C GLY A 23 -12.601 1.593 2.417 1.00 0.00 C ATOM 307 O GLY A 23 -13.203 2.015 3.405 1.00 0.00 O ATOM 0 H GLY A 23 -11.545 2.508 -0.192 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.501 2.943 1.022 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.012 1.276 0.840 1.00 0.00 H new ATOM 311 N ASN A 24 -11.498 0.842 2.545 1.00 0.00 N ATOM 312 CA ASN A 24 -10.994 0.500 3.873 1.00 0.00 C ATOM 313 C ASN A 24 -9.662 1.177 4.182 1.00 0.00 C ATOM 314 O ASN A 24 -8.745 1.168 3.365 1.00 0.00 O ATOM 315 CB ASN A 24 -10.824 -1.012 3.985 1.00 0.00 C ATOM 316 CG ASN A 24 -12.025 -1.778 3.482 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.135 -1.639 4.003 1.00 0.00 O ATOM 318 ND2 ASN A 24 -11.815 -2.582 2.452 1.00 0.00 N ATOM 0 H ASN A 24 -10.954 0.471 1.766 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.726 0.858 4.597 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.943 -1.316 3.420 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.641 -1.276 5.027 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -12.588 -3.118 2.057 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -10.880 -2.666 2.053 1.00 0.00 H new ATOM 325 N LYS A 25 -9.560 1.754 5.377 1.00 0.00 N ATOM 326 CA LYS A 25 -8.353 2.419 5.815 1.00 0.00 C ATOM 327 C LYS A 25 -7.293 1.394 6.201 1.00 0.00 C ATOM 328 O LYS A 25 -7.559 0.512 7.020 1.00 0.00 O ATOM 329 CB LYS A 25 -8.677 3.263 7.034 1.00 0.00 C ATOM 330 CG LYS A 25 -10.086 3.831 7.044 1.00 0.00 C ATOM 331 CD LYS A 25 -10.438 4.396 8.407 1.00 0.00 C ATOM 332 CE LYS A 25 -10.445 3.313 9.477 1.00 0.00 C ATOM 333 NZ LYS A 25 -10.554 3.879 10.849 1.00 0.00 N ATOM 0 H LYS A 25 -10.315 1.769 6.062 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.973 3.040 5.003 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.536 2.657 7.929 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.965 4.087 7.091 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.171 4.613 6.290 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.798 3.050 6.776 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.720 5.171 8.677 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.418 4.871 8.363 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.279 2.634 9.299 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.532 2.723 9.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.555 3.106 11.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.745 4.507 11.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.438 4.420 10.932 1.00 0.00 H new ATOM 347 N TYR A 26 -6.093 1.503 5.638 1.00 0.00 N ATOM 348 CA TYR A 26 -5.039 0.577 5.967 1.00 0.00 C ATOM 349 C TYR A 26 -3.901 1.296 6.643 1.00 0.00 C ATOM 350 O TYR A 26 -3.175 2.088 6.042 1.00 0.00 O ATOM 351 CB TYR A 26 -4.551 -0.156 4.735 1.00 0.00 C ATOM 352 CG TYR A 26 -5.644 -0.908 4.016 1.00 0.00 C ATOM 353 CD1 TYR A 26 -6.718 -1.446 4.706 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.603 -1.083 2.649 1.00 0.00 C ATOM 355 CE1 TYR A 26 -7.712 -2.129 4.049 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.592 -1.765 1.986 1.00 0.00 C ATOM 357 CZ TYR A 26 -7.648 -2.287 2.689 1.00 0.00 C ATOM 358 OH TYR A 26 -8.645 -2.964 2.030 1.00 0.00 O ATOM 0 H TYR A 26 -5.837 2.220 4.959 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.442 -0.164 6.658 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.101 0.561 4.049 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.767 -0.856 5.024 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.775 -1.326 5.778 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.775 -0.675 2.088 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.543 -2.541 4.603 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.539 -1.890 0.915 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.447 -2.985 1.070 1.00 0.00 H new ATOM 368 N GLU A 27 -3.784 1.009 7.911 1.00 0.00 N ATOM 369 CA GLU A 27 -2.775 1.594 8.767 1.00 0.00 C ATOM 370 C GLU A 27 -1.495 0.779 8.720 1.00 0.00 C ATOM 371 O GLU A 27 -0.446 1.206 9.202 1.00 0.00 O ATOM 372 CB GLU A 27 -3.344 1.666 10.175 1.00 0.00 C ATOM 373 CG GLU A 27 -4.702 2.362 10.237 1.00 0.00 C ATOM 374 CD GLU A 27 -5.457 2.096 11.521 1.00 0.00 C ATOM 375 OE1 GLU A 27 -4.965 2.492 12.592 1.00 0.00 O ATOM 376 OE2 GLU A 27 -6.549 1.497 11.455 1.00 0.00 O ATOM 0 H GLU A 27 -4.396 0.350 8.392 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.518 2.597 8.426 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.441 0.656 10.573 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.641 2.196 10.818 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.556 3.437 10.126 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.309 2.034 9.393 1.00 0.00 H new ATOM 383 N SER A 28 -1.599 -0.384 8.113 1.00 0.00 N ATOM 384 CA SER A 28 -0.492 -1.285 7.940 1.00 0.00 C ATOM 385 C SER A 28 -0.504 -1.749 6.496 1.00 0.00 C ATOM 386 O SER A 28 -1.258 -1.209 5.685 1.00 0.00 O ATOM 387 CB SER A 28 -0.654 -2.472 8.880 1.00 0.00 C ATOM 388 OG SER A 28 -1.949 -3.051 8.756 1.00 0.00 O ATOM 0 H SER A 28 -2.474 -0.731 7.720 1.00 0.00 H new ATOM 0 HA SER A 28 0.454 -0.794 8.169 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.106 -3.222 8.658 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.493 -2.150 9.909 1.00 0.00 H new ATOM 0 HG SER A 28 -2.027 -3.812 9.369 1.00 0.00 H new ATOM 394 N CYS A 29 0.275 -2.761 6.166 1.00 0.00 N ATOM 395 CA CYS A 29 0.256 -3.270 4.815 1.00 0.00 C ATOM 396 C CYS A 29 -1.023 -4.070 4.611 1.00 0.00 C ATOM 397 O CYS A 29 -1.738 -4.374 5.569 1.00 0.00 O ATOM 398 CB CYS A 29 1.484 -4.123 4.516 1.00 0.00 C ATOM 399 SG CYS A 29 3.063 -3.209 4.604 1.00 0.00 S ATOM 0 H CYS A 29 0.915 -3.236 6.802 1.00 0.00 H new ATOM 0 HA CYS A 29 0.281 -2.430 4.121 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.517 -4.954 5.221 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.381 -4.554 3.520 1.00 0.00 H new ATOM 404 N THR A 30 -1.320 -4.391 3.372 1.00 0.00 N ATOM 405 CA THR A 30 -2.529 -5.135 3.048 1.00 0.00 C ATOM 406 C THR A 30 -2.285 -6.044 1.857 1.00 0.00 C ATOM 407 O THR A 30 -1.278 -5.925 1.175 1.00 0.00 O ATOM 408 CB THR A 30 -3.679 -4.169 2.714 1.00 0.00 C ATOM 409 OG1 THR A 30 -4.898 -4.874 2.539 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.420 -3.374 1.449 1.00 0.00 C ATOM 0 H THR A 30 -0.743 -4.150 2.566 1.00 0.00 H new ATOM 0 HA THR A 30 -2.800 -5.736 3.916 1.00 0.00 H new ATOM 0 HB THR A 30 -3.747 -3.484 3.559 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.618 -4.239 2.341 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.262 -2.708 1.259 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.511 -2.785 1.569 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.301 -4.057 0.608 1.00 0.00 H new ATOM 418 N SER A 31 -3.227 -6.918 1.587 1.00 0.00 N ATOM 419 CA SER A 31 -3.135 -7.807 0.451 1.00 0.00 C ATOM 420 C SER A 31 -4.357 -7.590 -0.440 1.00 0.00 C ATOM 421 O SER A 31 -4.726 -8.438 -1.253 1.00 0.00 O ATOM 422 CB SER A 31 -3.017 -9.250 0.933 1.00 0.00 C ATOM 423 OG SER A 31 -3.982 -9.536 1.937 1.00 0.00 O ATOM 0 H SER A 31 -4.074 -7.033 2.144 1.00 0.00 H new ATOM 0 HA SER A 31 -2.243 -7.593 -0.138 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.151 -9.930 0.091 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.016 -9.424 1.327 1.00 0.00 H new ATOM 0 HG SER A 31 -3.886 -10.467 2.227 1.00 0.00 H new ATOM 429 N ALA A 32 -4.974 -6.420 -0.251 1.00 0.00 N ATOM 430 CA ALA A 32 -6.166 -6.013 -0.991 1.00 0.00 C ATOM 431 C ALA A 32 -5.919 -5.949 -2.488 1.00 0.00 C ATOM 432 O ALA A 32 -4.864 -5.513 -2.935 1.00 0.00 O ATOM 433 CB ALA A 32 -6.648 -4.654 -0.487 1.00 0.00 C ATOM 0 H ALA A 32 -4.656 -5.726 0.425 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.933 -6.768 -0.818 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.537 -4.355 -1.042 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -6.889 -4.724 0.574 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.863 -3.912 -0.633 1.00 0.00 H new ATOM 439 N GLY A 33 -6.902 -6.388 -3.261 1.00 0.00 N ATOM 440 CA GLY A 33 -6.777 -6.373 -4.706 1.00 0.00 C ATOM 441 C GLY A 33 -5.837 -7.442 -5.217 1.00 0.00 C ATOM 442 O GLY A 33 -5.632 -7.567 -6.425 1.00 0.00 O ATOM 0 H GLY A 33 -7.787 -6.756 -2.913 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.761 -6.514 -5.154 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.418 -5.395 -5.026 1.00 0.00 H new ATOM 446 N ARG A 34 -5.251 -8.214 -4.307 1.00 0.00 N ATOM 447 CA ARG A 34 -4.329 -9.259 -4.698 1.00 0.00 C ATOM 448 C ARG A 34 -4.947 -10.633 -4.505 1.00 0.00 C ATOM 449 O ARG A 34 -5.156 -11.369 -5.472 1.00 0.00 O ATOM 450 CB ARG A 34 -3.040 -9.165 -3.890 1.00 0.00 C ATOM 451 CG ARG A 34 -2.319 -7.835 -4.009 1.00 0.00 C ATOM 452 CD ARG A 34 -0.813 -8.040 -4.002 1.00 0.00 C ATOM 453 NE ARG A 34 -0.391 -8.981 -5.034 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.356 -8.688 -6.334 1.00 0.00 C ATOM 455 NH1 ARG A 34 -0.639 -7.459 -6.744 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.038 -9.621 -7.218 1.00 0.00 N ATOM 0 H ARG A 34 -5.401 -8.132 -3.301 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.103 -9.121 -5.755 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.270 -9.347 -2.840 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.366 -9.959 -4.211 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.619 -7.334 -4.929 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.607 -7.184 -3.183 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.315 -7.083 -4.157 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.500 -8.408 -3.025 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.106 -9.917 -4.744 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.883 -6.738 -6.065 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.612 -7.234 -7.739 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.181 -10.567 -6.905 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.012 -9.394 -8.212 1.00 0.00 H new ATOM 500 N LYS A 38 1.536 -11.909 -1.669 1.00 0.00 N ATOM 501 CA LYS A 38 2.358 -10.735 -1.476 1.00 0.00 C ATOM 502 C LYS A 38 1.530 -9.556 -0.994 1.00 0.00 C ATOM 503 O LYS A 38 0.587 -9.132 -1.659 1.00 0.00 O ATOM 504 CB LYS A 38 3.052 -10.370 -2.783 1.00 0.00 C ATOM 505 CG LYS A 38 3.961 -11.464 -3.327 1.00 0.00 C ATOM 506 CD LYS A 38 3.208 -12.642 -3.924 1.00 0.00 C ATOM 507 CE LYS A 38 2.462 -12.250 -5.188 1.00 0.00 C ATOM 508 NZ LYS A 38 1.780 -13.411 -5.820 1.00 0.00 N ATOM 0 HA LYS A 38 3.102 -10.965 -0.714 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.295 -10.135 -3.531 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.640 -9.465 -2.630 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.613 -11.037 -4.089 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.603 -11.824 -2.523 1.00 0.00 H new ATOM 0 HD2 LYS A 38 3.909 -13.445 -4.150 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.502 -13.032 -3.191 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.725 -11.483 -4.950 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.161 -11.810 -5.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 1.284 -13.097 -6.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 2.485 -14.133 -6.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.093 -13.816 -5.152 1.00 0.00 H new ATOM 522 N MET A 39 1.891 -9.013 0.152 1.00 0.00 N ATOM 523 CA MET A 39 1.184 -7.876 0.686 1.00 0.00 C ATOM 524 C MET A 39 1.844 -6.592 0.199 1.00 0.00 C ATOM 525 O MET A 39 3.042 -6.564 -0.080 1.00 0.00 O ATOM 526 CB MET A 39 1.154 -7.926 2.211 1.00 0.00 C ATOM 527 CG MET A 39 0.584 -9.223 2.765 1.00 0.00 C ATOM 528 SD MET A 39 0.373 -9.186 4.555 1.00 0.00 S ATOM 529 CE MET A 39 -0.415 -10.769 4.839 1.00 0.00 C ATOM 0 H MET A 39 2.667 -9.342 0.726 1.00 0.00 H new ATOM 0 HA MET A 39 0.153 -7.900 0.333 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.167 -7.792 2.591 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.561 -7.090 2.582 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.379 -9.421 2.294 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.245 -10.048 2.499 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.610 -10.893 5.904 1.00 0.00 H new ATOM 0 HE2 MET A 39 -1.356 -10.810 4.291 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.241 -11.569 4.495 1.00 0.00 H new ATOM 539 N TRP A 40 1.057 -5.537 0.077 1.00 0.00 N ATOM 540 CA TRP A 40 1.554 -4.258 -0.400 1.00 0.00 C ATOM 541 C TRP A 40 1.139 -3.112 0.528 1.00 0.00 C ATOM 542 O TRP A 40 0.681 -3.333 1.646 1.00 0.00 O ATOM 543 CB TRP A 40 1.035 -3.990 -1.820 1.00 0.00 C ATOM 544 CG TRP A 40 -0.458 -4.001 -1.902 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.288 -5.079 -1.800 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.299 -2.861 -2.061 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.591 -4.671 -1.889 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.623 -3.316 -2.050 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.061 -1.499 -2.213 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.704 -2.460 -2.179 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.135 -0.649 -2.342 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.440 -1.132 -2.324 1.00 0.00 C ATOM 0 H TRP A 40 0.063 -5.542 0.304 1.00 0.00 H new ATOM 0 HA TRP A 40 2.643 -4.306 -0.411 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.406 -3.024 -2.161 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.437 -4.743 -2.497 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -0.965 -6.101 -1.669 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.407 -5.281 -1.843 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.051 -1.116 -2.229 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.718 -2.832 -2.165 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -1.963 0.411 -2.459 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.261 -0.438 -2.427 1.00 0.00 H new ATOM 563 N CYS A 41 1.312 -1.890 0.045 1.00 0.00 N ATOM 564 CA CYS A 41 0.976 -0.685 0.788 1.00 0.00 C ATOM 565 C CYS A 41 0.815 0.471 -0.184 1.00 0.00 C ATOM 566 O CYS A 41 1.542 0.549 -1.172 1.00 0.00 O ATOM 567 CB CYS A 41 2.086 -0.357 1.795 1.00 0.00 C ATOM 568 SG CYS A 41 3.751 -0.300 1.049 1.00 0.00 S ATOM 0 H CYS A 41 1.693 -1.706 -0.883 1.00 0.00 H new ATOM 0 HA CYS A 41 0.044 -0.846 1.331 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.871 0.605 2.260 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.078 -1.103 2.589 1.00 0.00 H new ATOM 573 N ALA A 42 -0.118 1.371 0.083 1.00 0.00 N ATOM 574 CA ALA A 42 -0.310 2.513 -0.798 1.00 0.00 C ATOM 575 C ALA A 42 0.791 3.522 -0.560 1.00 0.00 C ATOM 576 O ALA A 42 1.312 3.627 0.549 1.00 0.00 O ATOM 577 CB ALA A 42 -1.665 3.162 -0.580 1.00 0.00 C ATOM 0 H ALA A 42 -0.744 1.336 0.887 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.273 2.161 -1.829 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.774 4.011 -1.254 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.453 2.436 -0.780 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.742 3.506 0.452 1.00 0.00 H new ATOM 583 N THR A 43 1.146 4.255 -1.592 1.00 0.00 N ATOM 584 CA THR A 43 2.188 5.250 -1.482 1.00 0.00 C ATOM 585 C THR A 43 1.570 6.642 -1.444 1.00 0.00 C ATOM 586 O THR A 43 2.254 7.658 -1.584 1.00 0.00 O ATOM 587 CB THR A 43 3.169 5.075 -2.635 1.00 0.00 C ATOM 588 OG1 THR A 43 2.533 5.283 -3.887 1.00 0.00 O ATOM 589 CG2 THR A 43 3.755 3.682 -2.653 1.00 0.00 C ATOM 0 H THR A 43 0.727 4.180 -2.519 1.00 0.00 H new ATOM 0 HA THR A 43 2.744 5.123 -0.553 1.00 0.00 H new ATOM 0 HB THR A 43 3.956 5.813 -2.482 1.00 0.00 H new ATOM 0 HG1 THR A 43 3.185 5.166 -4.609 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.450 3.591 -3.487 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.284 3.498 -1.718 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.954 2.952 -2.767 1.00 0.00 H new ATOM 597 N THR A 44 0.259 6.660 -1.226 1.00 0.00 N ATOM 598 CA THR A 44 -0.516 7.884 -1.131 1.00 0.00 C ATOM 599 C THR A 44 -1.532 7.737 -0.004 1.00 0.00 C ATOM 600 O THR A 44 -1.907 6.616 0.349 1.00 0.00 O ATOM 601 CB THR A 44 -1.225 8.174 -2.459 1.00 0.00 C ATOM 602 OG1 THR A 44 -1.944 7.034 -2.905 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.276 8.576 -3.567 1.00 0.00 C ATOM 0 H THR A 44 -0.298 5.813 -1.110 1.00 0.00 H new ATOM 0 HA THR A 44 0.148 8.721 -0.916 1.00 0.00 H new ATOM 0 HB THR A 44 -1.895 9.009 -2.252 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.846 6.945 -3.876 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.842 8.767 -4.479 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.260 9.479 -3.277 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.438 7.772 -3.744 1.00 0.00 H new ATOM 611 N ALA A 45 -1.962 8.857 0.570 1.00 0.00 N ATOM 612 CA ALA A 45 -2.925 8.833 1.667 1.00 0.00 C ATOM 613 C ALA A 45 -4.244 8.192 1.235 1.00 0.00 C ATOM 614 O ALA A 45 -4.769 7.312 1.916 1.00 0.00 O ATOM 615 CB ALA A 45 -3.159 10.238 2.202 1.00 0.00 C ATOM 0 H ALA A 45 -1.660 9.791 0.294 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.506 8.223 2.467 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -3.879 10.201 3.019 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.218 10.650 2.566 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.547 10.871 1.404 1.00 0.00 H new ATOM 621 N ASN A 46 -4.765 8.616 0.092 1.00 0.00 N ATOM 622 CA ASN A 46 -6.002 8.055 -0.428 1.00 0.00 C ATOM 623 C ASN A 46 -5.711 7.320 -1.722 1.00 0.00 C ATOM 624 O ASN A 46 -5.434 7.937 -2.755 1.00 0.00 O ATOM 625 CB ASN A 46 -7.059 9.138 -0.656 1.00 0.00 C ATOM 626 CG ASN A 46 -8.412 8.551 -0.965 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.661 8.086 -2.073 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.286 8.545 0.028 1.00 0.00 N ATOM 0 H ASN A 46 -4.351 9.344 -0.490 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.404 7.360 0.309 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.131 9.767 0.231 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.747 9.782 -1.478 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.213 8.142 -0.111 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.033 8.944 0.932 1.00 0.00 H new ATOM 635 N TYR A 47 -5.744 6.003 -1.649 1.00 0.00 N ATOM 636 CA TYR A 47 -5.458 5.161 -2.802 1.00 0.00 C ATOM 637 C TYR A 47 -6.631 5.141 -3.774 1.00 0.00 C ATOM 638 O TYR A 47 -6.431 5.059 -4.979 1.00 0.00 O ATOM 639 CB TYR A 47 -5.117 3.739 -2.345 1.00 0.00 C ATOM 640 CG TYR A 47 -4.630 2.833 -3.454 1.00 0.00 C ATOM 641 CD1 TYR A 47 -5.503 2.305 -4.399 1.00 0.00 C ATOM 642 CD2 TYR A 47 -3.289 2.511 -3.557 1.00 0.00 C ATOM 643 CE1 TYR A 47 -5.043 1.488 -5.411 1.00 0.00 C ATOM 644 CE2 TYR A 47 -2.830 1.693 -4.564 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.713 1.184 -5.488 1.00 0.00 C ATOM 646 OH TYR A 47 -3.259 0.381 -6.505 1.00 0.00 O ATOM 0 H TYR A 47 -5.967 5.487 -0.798 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.598 5.581 -3.325 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.351 3.792 -1.571 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.001 3.294 -1.889 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -6.556 2.538 -4.340 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.590 2.908 -2.835 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -5.732 1.090 -6.141 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.779 1.451 -4.629 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.284 0.300 -6.447 1.00 0.00 H new ATOM 656 N ASP A 48 -7.849 5.207 -3.249 1.00 0.00 N ATOM 657 CA ASP A 48 -9.055 5.188 -4.080 1.00 0.00 C ATOM 658 C ASP A 48 -8.969 6.169 -5.251 1.00 0.00 C ATOM 659 O ASP A 48 -9.433 5.878 -6.356 1.00 0.00 O ATOM 660 CB ASP A 48 -10.285 5.536 -3.243 1.00 0.00 C ATOM 661 CG ASP A 48 -10.626 4.489 -2.210 1.00 0.00 C ATOM 662 OD1 ASP A 48 -9.826 4.289 -1.278 1.00 0.00 O ATOM 663 OD2 ASP A 48 -11.705 3.878 -2.323 1.00 0.00 O ATOM 0 H ASP A 48 -8.032 5.275 -2.248 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.140 4.178 -4.481 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -10.116 6.489 -2.741 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.139 5.673 -3.906 1.00 0.00 H new ATOM 668 N ASP A 49 -8.408 7.342 -4.986 1.00 0.00 N ATOM 669 CA ASP A 49 -8.287 8.391 -5.999 1.00 0.00 C ATOM 670 C ASP A 49 -6.933 8.412 -6.707 1.00 0.00 C ATOM 671 O ASP A 49 -6.863 8.746 -7.890 1.00 0.00 O ATOM 672 CB ASP A 49 -8.551 9.760 -5.362 1.00 0.00 C ATOM 673 CG ASP A 49 -10.006 10.157 -5.436 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.869 9.362 -5.019 1.00 0.00 O ATOM 675 OD2 ASP A 49 -10.289 11.270 -5.917 1.00 0.00 O ATOM 0 H ASP A 49 -8.027 7.595 -4.074 1.00 0.00 H new ATOM 0 HA ASP A 49 -9.033 8.166 -6.761 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -8.235 9.740 -4.319 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.945 10.514 -5.864 1.00 0.00 H new ATOM 680 N ASP A 50 -5.859 8.110 -5.991 1.00 0.00 N ATOM 681 CA ASP A 50 -4.521 8.160 -6.588 1.00 0.00 C ATOM 682 C ASP A 50 -4.078 6.845 -7.227 1.00 0.00 C ATOM 683 O ASP A 50 -3.330 6.861 -8.202 1.00 0.00 O ATOM 684 CB ASP A 50 -3.494 8.585 -5.546 1.00 0.00 C ATOM 685 CG ASP A 50 -3.570 10.059 -5.234 1.00 0.00 C ATOM 686 OD1 ASP A 50 -4.447 10.747 -5.793 1.00 0.00 O ATOM 687 OD2 ASP A 50 -2.746 10.536 -4.435 1.00 0.00 O ATOM 0 H ASP A 50 -5.880 7.831 -5.010 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.582 8.895 -7.391 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.651 8.014 -4.631 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.494 8.343 -5.905 1.00 0.00 H new ATOM 692 N ARG A 51 -4.543 5.722 -6.689 1.00 0.00 N ATOM 693 CA ARG A 51 -4.214 4.392 -7.198 1.00 0.00 C ATOM 694 C ARG A 51 -2.724 4.160 -7.438 1.00 0.00 C ATOM 695 O ARG A 51 -2.327 3.609 -8.465 1.00 0.00 O ATOM 696 CB ARG A 51 -5.017 4.132 -8.448 1.00 0.00 C ATOM 697 CG ARG A 51 -6.488 4.239 -8.163 1.00 0.00 C ATOM 698 CD ARG A 51 -7.254 3.064 -8.710 1.00 0.00 C ATOM 699 NE ARG A 51 -7.515 3.171 -10.150 1.00 0.00 N ATOM 700 CZ ARG A 51 -6.682 2.764 -11.114 1.00 0.00 C ATOM 701 NH1 ARG A 51 -5.550 2.137 -10.809 1.00 0.00 N ATOM 702 NH2 ARG A 51 -7.003 2.957 -12.384 1.00 0.00 N ATOM 0 H ARG A 51 -5.164 5.708 -5.880 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.481 3.677 -6.420 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.738 4.848 -9.221 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.787 3.139 -8.834 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.645 4.305 -7.086 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -6.876 5.160 -8.599 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.694 2.149 -8.515 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.202 2.977 -8.180 1.00 0.00 H new ATOM 0 HE ARG A 51 -8.400 3.588 -10.438 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -5.311 1.963 -9.833 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -4.921 1.830 -11.551 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -7.883 3.414 -12.624 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -6.371 2.648 -13.122 1.00 0.00 H new ATOM 716 N LYS A 52 -1.910 4.533 -6.462 1.00 0.00 N ATOM 717 CA LYS A 52 -0.471 4.320 -6.535 1.00 0.00 C ATOM 718 C LYS A 52 -0.066 3.394 -5.402 1.00 0.00 C ATOM 719 O LYS A 52 -0.306 3.681 -4.230 1.00 0.00 O ATOM 720 CB LYS A 52 0.277 5.654 -6.488 1.00 0.00 C ATOM 721 CG LYS A 52 0.096 6.462 -7.772 1.00 0.00 C ATOM 722 CD LYS A 52 0.115 7.956 -7.523 1.00 0.00 C ATOM 723 CE LYS A 52 1.512 8.460 -7.197 1.00 0.00 C ATOM 724 NZ LYS A 52 1.550 9.941 -7.058 1.00 0.00 N ATOM 0 H LYS A 52 -2.223 4.988 -5.604 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.205 3.852 -7.483 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.079 6.239 -5.640 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.338 5.468 -6.324 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.888 6.204 -8.475 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.849 6.187 -8.241 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.262 8.475 -8.404 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.558 8.195 -6.700 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.857 8.000 -6.271 1.00 0.00 H new ATOM 0 HE3 LYS A 52 2.202 8.151 -7.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 2.520 10.244 -6.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 1.245 10.381 -7.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 0.911 10.234 -6.291 1.00 0.00 H new ATOM 738 N TRP A 53 0.468 2.236 -5.764 1.00 0.00 N ATOM 739 CA TRP A 53 0.804 1.227 -4.776 1.00 0.00 C ATOM 740 C TRP A 53 2.193 0.637 -4.948 1.00 0.00 C ATOM 741 O TRP A 53 2.894 0.888 -5.929 1.00 0.00 O ATOM 742 CB TRP A 53 -0.231 0.114 -4.867 1.00 0.00 C ATOM 743 CG TRP A 53 -0.190 -0.661 -6.140 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.489 -0.252 -7.411 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.193 -2.006 -6.231 1.00 0.00 C ATOM 746 NE1 TRP A 53 -0.316 -1.299 -8.285 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.106 -2.395 -7.574 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.601 -2.907 -5.277 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.420 -3.686 -7.984 1.00 0.00 C ATOM 750 CZ3 TRP A 53 0.918 -4.192 -5.672 1.00 0.00 C ATOM 751 CH2 TRP A 53 0.825 -4.573 -7.019 1.00 0.00 C ATOM 0 H TRP A 53 0.676 1.975 -6.728 1.00 0.00 H new ATOM 0 HA TRP A 53 0.800 1.712 -3.800 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -0.084 -0.572 -4.033 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.224 0.548 -4.751 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.812 0.741 -7.686 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.474 -1.267 -9.292 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.672 -2.616 -4.239 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.348 -3.979 -9.021 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.241 -4.912 -4.935 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.077 -5.584 -7.302 1.00 0.00 H new ATOM 762 N GLY A 54 2.542 -0.184 -3.968 1.00 0.00 N ATOM 763 CA GLY A 54 3.809 -0.883 -3.937 1.00 0.00 C ATOM 764 C GLY A 54 3.772 -1.952 -2.867 1.00 0.00 C ATOM 765 O GLY A 54 3.105 -1.773 -1.856 1.00 0.00 O ATOM 0 H GLY A 54 1.944 -0.382 -3.166 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.011 -1.334 -4.909 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.618 -0.181 -3.736 1.00 0.00 H new ATOM 769 N PHE A 55 4.462 -3.064 -3.081 1.00 0.00 N ATOM 770 CA PHE A 55 4.480 -4.156 -2.119 1.00 0.00 C ATOM 771 C PHE A 55 5.060 -3.713 -0.776 1.00 0.00 C ATOM 772 O PHE A 55 5.839 -2.761 -0.701 1.00 0.00 O ATOM 773 CB PHE A 55 5.285 -5.339 -2.665 1.00 0.00 C ATOM 774 CG PHE A 55 4.592 -6.138 -3.737 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.216 -6.114 -3.853 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.321 -6.947 -4.598 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.572 -6.879 -4.805 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.681 -7.709 -5.558 1.00 0.00 C ATOM 779 CZ PHE A 55 3.304 -7.674 -5.660 1.00 0.00 C ATOM 0 H PHE A 55 5.020 -3.233 -3.918 1.00 0.00 H new ATOM 0 HA PHE A 55 3.447 -4.466 -1.958 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.228 -4.965 -3.064 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.531 -6.005 -1.838 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.636 -5.489 -3.190 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.397 -6.981 -4.517 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.495 -6.854 -4.880 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.257 -8.331 -6.227 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.802 -8.269 -6.409 1.00 0.00 H new ATOM 789 N CYS A 56 4.671 -4.433 0.273 1.00 0.00 N ATOM 790 CA CYS A 56 5.130 -4.163 1.634 1.00 0.00 C ATOM 791 C CYS A 56 6.642 -4.379 1.719 1.00 0.00 C ATOM 792 O CYS A 56 7.180 -5.256 1.043 1.00 0.00 O ATOM 793 CB CYS A 56 4.388 -5.098 2.610 1.00 0.00 C ATOM 794 SG CYS A 56 4.494 -4.631 4.370 1.00 0.00 S ATOM 0 H CYS A 56 4.028 -5.221 0.204 1.00 0.00 H new ATOM 0 HA CYS A 56 4.916 -3.129 1.903 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.337 -5.135 2.324 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.785 -6.106 2.494 1.00 0.00 H new