USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 505 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 17 LYS NZ :NH3+ 176:sc= -1.43 (180deg=-1.7) USER MOD Set 1.2: A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.809 K(o=-0.81,f=-4.2!) USER MOD Single : A 15 ASN : amide:sc= 0.214 K(o=0.21,f=-4.6!) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -179:sc= -1 USER MOD Single : A 30 THR OG1 : rot -44:sc= 0.324 USER MOD Single : A 31 SER OG : rot 180:sc= 0.00869 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 CYS SG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.775 K(o=-0.77,f=-3.6!) USER MOD Single : A 37 LYS NZ :NH3+ -154:sc= 0 (180deg=-0.0161) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot -25:sc= -1.05 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 151:sc= -0.724 (180deg=-1.22) USER MOD Single : A 54 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.0934) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= -1.46 K(o=-1.5,f=-3.4!) USER MOD Single : A 61 SER OG : rot 97:sc= 1.2 USER MOD Single : A 62 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 GLN :FLIP amide:sc= -0.8 F(o=-1.8,f=-0.8) USER MOD ----------------------------------------------------------------- ATOM 113 N CYS A 10 -9.739 -3.819 -14.363 1.00 1.73 N ATOM 114 CA CYS A 10 -8.790 -4.815 -13.875 1.00 1.73 C ATOM 115 C CYS A 10 -9.509 -5.872 -13.045 1.00 1.76 C ATOM 116 O CYS A 10 -10.031 -5.588 -11.966 1.00 2.04 O ATOM 117 CB CYS A 10 -7.711 -4.153 -13.014 1.00 1.70 C ATOM 118 SG CYS A 10 -6.314 -3.666 -14.058 1.00 2.06 S ATOM 0 HA CYS A 10 -8.323 -5.286 -14.740 1.00 1.73 H new ATOM 0 HB2 CYS A 10 -8.121 -3.279 -12.507 1.00 1.70 H new ATOM 0 HB3 CYS A 10 -7.376 -4.843 -12.239 1.00 1.70 H new ATOM 123 N PHE A 11 -9.529 -7.097 -13.560 1.00 1.84 N ATOM 124 CA PHE A 11 -10.186 -8.197 -12.860 1.00 1.87 C ATOM 125 C PHE A 11 -9.149 -9.136 -12.251 1.00 1.89 C ATOM 126 O PHE A 11 -9.379 -9.744 -11.205 1.00 2.03 O ATOM 127 CB PHE A 11 -11.074 -8.990 -13.821 1.00 2.02 C ATOM 128 CG PHE A 11 -12.362 -8.235 -14.052 1.00 2.03 C ATOM 129 CD1 PHE A 11 -13.185 -7.912 -12.967 1.00 2.35 C ATOM 130 CD2 PHE A 11 -12.730 -7.858 -15.349 1.00 2.39 C ATOM 131 CE1 PHE A 11 -14.379 -7.210 -13.180 1.00 2.43 C ATOM 132 CE2 PHE A 11 -13.922 -7.157 -15.561 1.00 2.43 C ATOM 133 CZ PHE A 11 -14.747 -6.833 -14.477 1.00 2.16 C ATOM 0 H PHE A 11 -9.103 -7.353 -14.451 1.00 1.84 H new ATOM 0 HA PHE A 11 -10.801 -7.771 -12.067 1.00 1.87 H new ATOM 0 HB2 PHE A 11 -10.556 -9.146 -14.767 1.00 2.02 H new ATOM 0 HB3 PHE A 11 -11.287 -9.976 -13.408 1.00 2.02 H new ATOM 0 HD1 PHE A 11 -12.900 -8.203 -11.967 1.00 2.35 H new ATOM 0 HD2 PHE A 11 -12.094 -8.108 -16.185 1.00 2.39 H new ATOM 0 HE1 PHE A 11 -15.015 -6.960 -12.344 1.00 2.43 H new ATOM 0 HE2 PHE A 11 -14.206 -6.866 -16.561 1.00 2.43 H new ATOM 0 HZ PHE A 11 -15.667 -6.292 -14.642 1.00 2.16 H new ATOM 143 N ASN A 12 -8.004 -9.249 -12.917 1.00 1.97 N ATOM 144 CA ASN A 12 -6.935 -10.118 -12.433 1.00 2.02 C ATOM 145 C ASN A 12 -5.850 -9.294 -11.745 1.00 1.88 C ATOM 146 O ASN A 12 -4.861 -8.902 -12.363 1.00 1.90 O ATOM 147 CB ASN A 12 -6.309 -10.895 -13.593 1.00 2.19 C ATOM 148 CG ASN A 12 -7.379 -11.741 -14.274 1.00 2.61 C ATOM 149 OD1 ASN A 12 -8.494 -11.275 -14.505 1.00 3.12 O ATOM 150 ND2 ASN A 12 -7.104 -12.971 -14.612 1.00 3.11 N ATOM 0 H ASN A 12 -7.793 -8.756 -13.784 1.00 1.97 H new ATOM 0 HA ASN A 12 -7.368 -10.819 -11.719 1.00 2.02 H new ATOM 0 HB2 ASN A 12 -5.865 -10.204 -14.310 1.00 2.19 H new ATOM 0 HB3 ASN A 12 -5.505 -11.533 -13.226 1.00 2.19 H new ATOM 0 HD21 ASN A 12 -7.813 -13.545 -15.067 1.00 3.11 H new ATOM 0 HD22 ASN A 12 -6.180 -13.358 -14.421 1.00 3.11 H new ATOM 157 N LEU A 13 -6.049 -9.038 -10.455 1.00 1.77 N ATOM 158 CA LEU A 13 -5.083 -8.260 -9.685 1.00 1.64 C ATOM 159 C LEU A 13 -3.745 -8.989 -9.622 1.00 1.72 C ATOM 160 O LEU A 13 -3.692 -10.209 -9.476 1.00 1.94 O ATOM 161 CB LEU A 13 -5.594 -8.029 -8.263 1.00 1.56 C ATOM 162 CG LEU A 13 -6.937 -7.303 -8.321 1.00 1.51 C ATOM 163 CD1 LEU A 13 -7.632 -7.407 -6.964 1.00 1.49 C ATOM 164 CD2 LEU A 13 -6.706 -5.830 -8.665 1.00 1.39 C ATOM 0 H LEU A 13 -6.861 -9.354 -9.925 1.00 1.77 H new ATOM 0 HA LEU A 13 -4.950 -7.299 -10.182 1.00 1.64 H new ATOM 0 HB2 LEU A 13 -5.705 -8.982 -7.745 1.00 1.56 H new ATOM 0 HB3 LEU A 13 -4.873 -7.440 -7.696 1.00 1.56 H new ATOM 0 HG LEU A 13 -7.565 -7.760 -9.086 1.00 1.51 H new ATOM 0 HD11 LEU A 13 -8.590 -6.889 -7.005 1.00 1.49 H new ATOM 0 HD12 LEU A 13 -7.797 -8.456 -6.719 1.00 1.49 H new ATOM 0 HD13 LEU A 13 -7.005 -6.950 -6.198 1.00 1.49 H new ATOM 0 HD21 LEU A 13 -7.664 -5.312 -8.707 1.00 1.39 H new ATOM 0 HD22 LEU A 13 -6.078 -5.372 -7.901 1.00 1.39 H new ATOM 0 HD23 LEU A 13 -6.211 -5.756 -9.633 1.00 1.39 H new ATOM 176 N ALA A 14 -2.663 -8.223 -9.734 1.00 1.59 N ATOM 177 CA ALA A 14 -1.325 -8.802 -9.690 1.00 1.66 C ATOM 178 C ALA A 14 -1.019 -9.330 -8.292 1.00 1.65 C ATOM 179 O ALA A 14 -1.293 -8.671 -7.290 1.00 1.57 O ATOM 180 CB ALA A 14 -0.275 -7.757 -10.068 1.00 1.59 C ATOM 0 H ALA A 14 -2.686 -7.210 -9.855 1.00 1.59 H new ATOM 0 HA ALA A 14 -1.291 -9.624 -10.405 1.00 1.66 H new ATOM 0 HB1 ALA A 14 0.717 -8.207 -10.030 1.00 1.59 H new ATOM 0 HB2 ALA A 14 -0.470 -7.394 -11.077 1.00 1.59 H new ATOM 0 HB3 ALA A 14 -0.322 -6.924 -9.367 1.00 1.59 H new ATOM 186 N ASN A 15 -0.443 -10.528 -8.240 1.00 1.79 N ATOM 187 CA ASN A 15 -0.099 -11.141 -6.960 1.00 1.82 C ATOM 188 C ASN A 15 1.396 -11.007 -6.694 1.00 1.80 C ATOM 189 O ASN A 15 1.827 -10.852 -5.551 1.00 1.76 O ATOM 190 CB ASN A 15 -0.478 -12.623 -6.956 1.00 2.04 C ATOM 191 CG ASN A 15 0.163 -13.316 -8.153 1.00 2.36 C ATOM 192 OD1 ASN A 15 -0.070 -12.932 -9.299 1.00 2.95 O ATOM 193 ND2 ASN A 15 0.965 -14.327 -7.955 1.00 2.78 N ATOM 0 H ASN A 15 -0.207 -11.088 -9.059 1.00 1.79 H new ATOM 0 HA ASN A 15 -0.655 -10.625 -6.178 1.00 1.82 H new ATOM 0 HB2 ASN A 15 -0.145 -13.092 -6.030 1.00 2.04 H new ATOM 0 HB3 ASN A 15 -1.562 -12.732 -6.997 1.00 2.04 H new ATOM 0 HD21 ASN A 15 1.398 -14.798 -8.750 1.00 2.78 H new ATOM 0 HD22 ASN A 15 1.159 -14.646 -7.006 1.00 2.78 H new ATOM 200 N ARG A 16 2.182 -11.066 -7.764 1.00 1.88 N ATOM 201 CA ARG A 16 3.632 -10.948 -7.641 1.00 1.89 C ATOM 202 C ARG A 16 4.028 -9.490 -7.429 1.00 1.70 C ATOM 203 O ARG A 16 3.625 -8.605 -8.183 1.00 1.66 O ATOM 204 CB ARG A 16 4.324 -11.474 -8.901 1.00 2.03 C ATOM 205 CG ARG A 16 5.714 -12.001 -8.538 1.00 2.27 C ATOM 206 CD ARG A 16 5.613 -13.473 -8.139 1.00 2.52 C ATOM 207 NE ARG A 16 5.366 -13.605 -6.701 1.00 3.05 N ATOM 208 CZ ARG A 16 5.093 -14.787 -6.128 1.00 3.51 C ATOM 209 NH1 ARG A 16 5.033 -15.888 -6.838 1.00 3.65 N ATOM 210 NH2 ARG A 16 4.883 -14.841 -4.841 1.00 4.27 N ATOM 0 H ARG A 16 1.844 -11.194 -8.718 1.00 1.88 H new ATOM 0 HA ARG A 16 3.947 -11.541 -6.783 1.00 1.89 H new ATOM 0 HB2 ARG A 16 3.728 -12.268 -9.351 1.00 2.03 H new ATOM 0 HB3 ARG A 16 4.407 -10.679 -9.642 1.00 2.03 H new ATOM 0 HG2 ARG A 16 6.390 -11.889 -9.386 1.00 2.27 H new ATOM 0 HG3 ARG A 16 6.132 -11.419 -7.717 1.00 2.27 H new ATOM 0 HD2 ARG A 16 4.808 -13.951 -8.697 1.00 2.52 H new ATOM 0 HD3 ARG A 16 6.535 -13.991 -8.403 1.00 2.52 H new ATOM 0 HE ARG A 16 5.403 -12.770 -6.116 1.00 3.05 H new ATOM 0 HH11 ARG A 16 5.195 -15.855 -7.844 1.00 3.65 H new ATOM 0 HH12 ARG A 16 4.824 -16.777 -6.384 1.00 3.65 H new ATOM 0 HH21 ARG A 16 4.927 -13.990 -4.281 1.00 4.27 H new ATOM 0 HH22 ARG A 16 4.675 -15.735 -4.395 1.00 4.27 H new ATOM 224 N LYS A 17 4.823 -9.251 -6.389 1.00 1.67 N ATOM 225 CA LYS A 17 5.270 -7.895 -6.079 1.00 1.53 C ATOM 226 C LYS A 17 6.090 -7.325 -7.234 1.00 1.51 C ATOM 227 O LYS A 17 7.065 -7.928 -7.681 1.00 1.61 O ATOM 228 CB LYS A 17 6.124 -7.889 -4.810 1.00 1.59 C ATOM 229 CG LYS A 17 5.364 -8.578 -3.676 1.00 1.98 C ATOM 230 CD LYS A 17 5.905 -8.095 -2.329 1.00 2.07 C ATOM 231 CE LYS A 17 7.264 -8.743 -2.062 1.00 2.71 C ATOM 232 NZ LYS A 17 7.701 -8.430 -0.672 1.00 3.18 N ATOM 0 H LYS A 17 5.168 -9.970 -5.753 1.00 1.67 H new ATOM 0 HA LYS A 17 4.385 -7.278 -5.923 1.00 1.53 H new ATOM 0 HB2 LYS A 17 7.068 -8.402 -4.993 1.00 1.59 H new ATOM 0 HB3 LYS A 17 6.367 -6.865 -4.528 1.00 1.59 H new ATOM 0 HG2 LYS A 17 4.299 -8.358 -3.752 1.00 1.98 H new ATOM 0 HG3 LYS A 17 5.472 -9.660 -3.756 1.00 1.98 H new ATOM 0 HD2 LYS A 17 6.003 -7.009 -2.333 1.00 2.07 H new ATOM 0 HD3 LYS A 17 5.206 -8.350 -1.532 1.00 2.07 H new ATOM 0 HE2 LYS A 17 7.197 -9.822 -2.199 1.00 2.71 H new ATOM 0 HE3 LYS A 17 8.000 -8.376 -2.777 1.00 2.71 H new ATOM 0 HZ1 LYS A 17 8.592 -8.926 -0.468 1.00 3.18 H new ATOM 0 HZ2 LYS A 17 7.846 -7.405 -0.576 1.00 3.18 H new ATOM 0 HZ3 LYS A 17 6.970 -8.740 -0.000 1.00 3.18 H new ATOM 246 N ILE A 18 5.680 -6.153 -7.709 1.00 1.40 N ATOM 247 CA ILE A 18 6.376 -5.497 -8.813 1.00 1.41 C ATOM 248 C ILE A 18 7.482 -4.582 -8.268 1.00 1.34 C ATOM 249 O ILE A 18 7.281 -3.906 -7.259 1.00 1.25 O ATOM 250 CB ILE A 18 5.391 -4.659 -9.635 1.00 1.35 C ATOM 251 CG1 ILE A 18 4.214 -5.537 -10.068 1.00 1.44 C ATOM 252 CG2 ILE A 18 6.090 -4.101 -10.875 1.00 1.42 C ATOM 253 CD1 ILE A 18 3.150 -4.670 -10.746 1.00 1.39 C ATOM 0 H ILE A 18 4.875 -5.640 -7.350 1.00 1.40 H new ATOM 0 HA ILE A 18 6.817 -6.265 -9.449 1.00 1.41 H new ATOM 0 HB ILE A 18 5.028 -3.832 -9.025 1.00 1.35 H new ATOM 0 HG12 ILE A 18 4.558 -6.312 -10.754 1.00 1.44 H new ATOM 0 HG13 ILE A 18 3.787 -6.044 -9.202 1.00 1.44 H new ATOM 0 HG21 ILE A 18 5.384 -3.506 -11.454 1.00 1.42 H new ATOM 0 HG22 ILE A 18 6.927 -3.474 -10.569 1.00 1.42 H new ATOM 0 HG23 ILE A 18 6.458 -4.925 -11.487 1.00 1.42 H new ATOM 0 HD11 ILE A 18 2.313 -5.296 -11.054 1.00 1.39 H new ATOM 0 HD12 ILE A 18 2.798 -3.912 -10.046 1.00 1.39 H new ATOM 0 HD13 ILE A 18 3.581 -4.184 -11.621 1.00 1.39 H new ATOM 265 N PRO A 19 8.665 -4.542 -8.911 1.00 1.42 N ATOM 266 CA PRO A 19 9.769 -3.687 -8.441 1.00 1.41 C ATOM 267 C PRO A 19 9.599 -2.224 -8.839 1.00 1.34 C ATOM 268 O PRO A 19 8.885 -1.898 -9.787 1.00 1.33 O ATOM 269 CB PRO A 19 10.982 -4.300 -9.124 1.00 1.55 C ATOM 270 CG PRO A 19 10.472 -5.048 -10.351 1.00 1.63 C ATOM 271 CD PRO A 19 8.981 -5.326 -10.131 1.00 1.56 C ATOM 0 HA PRO A 19 9.836 -3.661 -7.353 1.00 1.41 H new ATOM 0 HB2 PRO A 19 11.694 -3.527 -9.412 1.00 1.55 H new ATOM 0 HB3 PRO A 19 11.504 -4.978 -8.448 1.00 1.55 H new ATOM 0 HG2 PRO A 19 10.623 -4.454 -11.253 1.00 1.63 H new ATOM 0 HG3 PRO A 19 11.020 -5.980 -10.488 1.00 1.63 H new ATOM 0 HD2 PRO A 19 8.382 -5.004 -10.983 1.00 1.56 H new ATOM 0 HD3 PRO A 19 8.787 -6.389 -9.988 1.00 1.56 H new ATOM 279 N LEU A 20 10.260 -1.350 -8.089 1.00 1.32 N ATOM 280 CA LEU A 20 10.179 0.086 -8.349 1.00 1.31 C ATOM 281 C LEU A 20 11.112 0.489 -9.486 1.00 1.40 C ATOM 282 O LEU A 20 10.751 1.288 -10.350 1.00 1.43 O ATOM 283 CB LEU A 20 10.553 0.876 -7.093 1.00 1.31 C ATOM 284 CG LEU A 20 9.702 0.399 -5.915 1.00 1.26 C ATOM 285 CD1 LEU A 20 10.275 0.957 -4.611 1.00 1.32 C ATOM 286 CD2 LEU A 20 8.261 0.890 -6.090 1.00 1.19 C ATOM 0 H LEU A 20 10.855 -1.606 -7.301 1.00 1.32 H new ATOM 0 HA LEU A 20 9.152 0.314 -8.634 1.00 1.31 H new ATOM 0 HB2 LEU A 20 11.611 0.742 -6.868 1.00 1.31 H new ATOM 0 HB3 LEU A 20 10.395 1.941 -7.261 1.00 1.31 H new ATOM 0 HG LEU A 20 9.712 -0.690 -5.880 1.00 1.26 H new ATOM 0 HD11 LEU A 20 9.668 0.617 -3.772 1.00 1.32 H new ATOM 0 HD12 LEU A 20 11.299 0.606 -4.484 1.00 1.32 H new ATOM 0 HD13 LEU A 20 10.267 2.046 -4.647 1.00 1.32 H new ATOM 0 HD21 LEU A 20 7.656 0.549 -5.250 1.00 1.19 H new ATOM 0 HD22 LEU A 20 8.250 1.979 -6.127 1.00 1.19 H new ATOM 0 HD23 LEU A 20 7.851 0.491 -7.018 1.00 1.19 H new ATOM 298 N GLN A 21 12.320 -0.065 -9.471 1.00 1.48 N ATOM 299 CA GLN A 21 13.310 0.250 -10.502 1.00 1.59 C ATOM 300 C GLN A 21 12.775 -0.080 -11.893 1.00 1.61 C ATOM 301 O GLN A 21 13.136 0.561 -12.880 1.00 1.69 O ATOM 302 CB GLN A 21 14.598 -0.540 -10.267 1.00 1.68 C ATOM 303 CG GLN A 21 15.732 0.077 -11.089 1.00 1.78 C ATOM 304 CD GLN A 21 17.072 -0.262 -10.445 1.00 1.91 C ATOM 305 OE1 GLN A 21 17.219 -1.313 -9.819 1.00 2.31 O ATOM 306 NE2 GLN A 21 18.068 0.573 -10.562 1.00 2.28 N ATOM 0 H GLN A 21 12.638 -0.729 -8.765 1.00 1.48 H new ATOM 0 HA GLN A 21 13.518 1.318 -10.442 1.00 1.59 H new ATOM 0 HB2 GLN A 21 14.855 -0.530 -9.208 1.00 1.68 H new ATOM 0 HB3 GLN A 21 14.455 -1.583 -10.550 1.00 1.68 H new ATOM 0 HG2 GLN A 21 15.702 -0.301 -12.111 1.00 1.78 H new ATOM 0 HG3 GLN A 21 15.607 1.158 -11.146 1.00 1.78 H new ATOM 0 HE21 GLN A 21 17.946 1.443 -11.080 1.00 2.28 H new ATOM 0 HE22 GLN A 21 18.969 0.356 -10.135 1.00 2.28 H new ATOM 315 N ARG A 22 11.906 -1.083 -11.960 1.00 1.58 N ATOM 316 CA ARG A 22 11.324 -1.489 -13.235 1.00 1.64 C ATOM 317 C ARG A 22 10.026 -0.726 -13.523 1.00 1.57 C ATOM 318 O ARG A 22 9.514 -0.760 -14.641 1.00 1.65 O ATOM 319 CB ARG A 22 11.026 -2.988 -13.223 1.00 1.67 C ATOM 320 CG ARG A 22 11.122 -3.541 -14.647 1.00 1.81 C ATOM 321 CD ARG A 22 11.275 -5.061 -14.595 1.00 2.19 C ATOM 322 NE ARG A 22 11.981 -5.549 -15.783 1.00 2.69 N ATOM 323 CZ ARG A 22 12.499 -6.784 -15.847 1.00 3.31 C ATOM 324 NH1 ARG A 22 12.398 -7.618 -14.838 1.00 3.61 N ATOM 325 NH2 ARG A 22 13.117 -7.164 -16.931 1.00 4.07 N ATOM 0 H ARG A 22 11.591 -1.625 -11.155 1.00 1.58 H new ATOM 0 HA ARG A 22 12.048 -1.258 -14.016 1.00 1.64 H new ATOM 0 HB2 ARG A 22 11.732 -3.504 -12.573 1.00 1.67 H new ATOM 0 HB3 ARG A 22 10.030 -3.168 -12.818 1.00 1.67 H new ATOM 0 HG2 ARG A 22 10.230 -3.274 -15.213 1.00 1.81 H new ATOM 0 HG3 ARG A 22 11.972 -3.097 -15.164 1.00 1.81 H new ATOM 0 HD2 ARG A 22 11.823 -5.346 -13.697 1.00 2.19 H new ATOM 0 HD3 ARG A 22 10.293 -5.529 -14.531 1.00 2.19 H new ATOM 0 HE ARG A 22 12.081 -4.929 -16.587 1.00 2.69 H new ATOM 0 HH11 ARG A 22 11.918 -7.331 -13.985 1.00 3.61 H new ATOM 0 HH12 ARG A 22 12.799 -8.553 -14.907 1.00 3.61 H new ATOM 0 HH21 ARG A 22 13.203 -6.524 -17.720 1.00 4.07 H new ATOM 0 HH22 ARG A 22 13.514 -8.102 -16.989 1.00 4.07 H new ATOM 339 N LEU A 23 9.490 -0.040 -12.509 1.00 1.46 N ATOM 340 CA LEU A 23 8.251 0.714 -12.686 1.00 1.41 C ATOM 341 C LEU A 23 8.483 1.942 -13.563 1.00 1.51 C ATOM 342 O LEU A 23 9.541 2.569 -13.520 1.00 1.58 O ATOM 343 CB LEU A 23 7.702 1.167 -11.327 1.00 1.30 C ATOM 344 CG LEU A 23 6.569 0.237 -10.889 1.00 1.21 C ATOM 345 CD1 LEU A 23 6.201 0.523 -9.425 1.00 1.12 C ATOM 346 CD2 LEU A 23 5.348 0.474 -11.784 1.00 1.22 C ATOM 0 H LEU A 23 9.889 0.008 -11.572 1.00 1.46 H new ATOM 0 HA LEU A 23 7.529 0.058 -13.172 1.00 1.41 H new ATOM 0 HB2 LEU A 23 8.498 1.161 -10.583 1.00 1.30 H new ATOM 0 HB3 LEU A 23 7.338 2.192 -11.395 1.00 1.30 H new ATOM 0 HG LEU A 23 6.892 -0.800 -10.979 1.00 1.21 H new ATOM 0 HD11 LEU A 23 5.394 -0.141 -9.116 1.00 1.12 H new ATOM 0 HD12 LEU A 23 7.072 0.355 -8.791 1.00 1.12 H new ATOM 0 HD13 LEU A 23 5.876 1.559 -9.327 1.00 1.12 H new ATOM 0 HD21 LEU A 23 4.537 -0.186 -11.476 1.00 1.22 H new ATOM 0 HD22 LEU A 23 5.026 1.511 -11.692 1.00 1.22 H new ATOM 0 HD23 LEU A 23 5.611 0.266 -12.821 1.00 1.22 H new ATOM 358 N GLU A 24 7.467 2.275 -14.352 1.00 1.55 N ATOM 359 CA GLU A 24 7.542 3.433 -15.238 1.00 1.66 C ATOM 360 C GLU A 24 6.432 4.428 -14.903 1.00 1.63 C ATOM 361 O GLU A 24 6.649 5.640 -14.884 1.00 1.71 O ATOM 362 CB GLU A 24 7.403 3.002 -16.699 1.00 1.79 C ATOM 363 CG GLU A 24 7.693 4.194 -17.614 1.00 2.10 C ATOM 364 CD GLU A 24 9.160 4.590 -17.484 1.00 2.48 C ATOM 365 OE1 GLU A 24 10.002 3.814 -17.904 1.00 2.89 O ATOM 366 OE2 GLU A 24 9.419 5.664 -16.967 1.00 3.03 O ATOM 0 H GLU A 24 6.586 1.763 -14.397 1.00 1.55 H new ATOM 0 HA GLU A 24 8.513 3.907 -15.094 1.00 1.66 H new ATOM 0 HB2 GLU A 24 8.094 2.187 -16.916 1.00 1.79 H new ATOM 0 HB3 GLU A 24 6.397 2.625 -16.884 1.00 1.79 H new ATOM 0 HG2 GLU A 24 7.465 3.936 -18.648 1.00 2.10 H new ATOM 0 HG3 GLU A 24 7.053 5.035 -17.347 1.00 2.10 H new ATOM 373 N SER A 25 5.239 3.899 -14.637 1.00 1.54 N ATOM 374 CA SER A 25 4.096 4.743 -14.299 1.00 1.52 C ATOM 375 C SER A 25 2.946 3.881 -13.787 1.00 1.41 C ATOM 376 O SER A 25 3.019 2.652 -13.808 1.00 1.40 O ATOM 377 CB SER A 25 3.626 5.527 -15.524 1.00 1.67 C ATOM 378 OG SER A 25 2.947 6.701 -15.098 1.00 2.07 O ATOM 0 H SER A 25 5.040 2.899 -14.649 1.00 1.54 H new ATOM 0 HA SER A 25 4.406 5.444 -13.524 1.00 1.52 H new ATOM 0 HB2 SER A 25 4.478 5.793 -16.149 1.00 1.67 H new ATOM 0 HB3 SER A 25 2.964 4.911 -16.133 1.00 1.67 H new ATOM 0 HG SER A 25 2.646 7.207 -15.881 1.00 2.07 H new ATOM 384 N TYR A 26 1.882 4.534 -13.329 1.00 1.39 N ATOM 385 CA TYR A 26 0.726 3.803 -12.817 1.00 1.30 C ATOM 386 C TYR A 26 -0.570 4.551 -13.130 1.00 1.36 C ATOM 387 O TYR A 26 -0.570 5.764 -13.335 1.00 1.44 O ATOM 388 CB TYR A 26 0.863 3.570 -11.299 1.00 1.15 C ATOM 389 CG TYR A 26 0.694 4.867 -10.528 1.00 1.13 C ATOM 390 CD1 TYR A 26 1.585 5.928 -10.734 1.00 1.57 C ATOM 391 CD2 TYR A 26 -0.354 5.001 -9.607 1.00 1.74 C ATOM 392 CE1 TYR A 26 1.428 7.122 -10.021 1.00 1.62 C ATOM 393 CE2 TYR A 26 -0.510 6.196 -8.895 1.00 1.73 C ATOM 394 CZ TYR A 26 0.380 7.257 -9.102 1.00 1.19 C ATOM 395 OH TYR A 26 0.225 8.434 -8.399 1.00 1.28 O ATOM 0 H TYR A 26 1.795 5.550 -13.301 1.00 1.39 H new ATOM 0 HA TYR A 26 0.688 2.833 -13.313 1.00 1.30 H new ATOM 0 HB2 TYR A 26 0.115 2.848 -10.970 1.00 1.15 H new ATOM 0 HB3 TYR A 26 1.840 3.139 -11.081 1.00 1.15 H new ATOM 0 HD1 TYR A 26 2.393 5.825 -11.443 1.00 1.57 H new ATOM 0 HD2 TYR A 26 -1.041 4.183 -9.447 1.00 1.74 H new ATOM 0 HE1 TYR A 26 2.115 7.940 -10.180 1.00 1.62 H new ATOM 0 HE2 TYR A 26 -1.318 6.300 -8.185 1.00 1.73 H new ATOM 0 HH TYR A 26 -0.541 8.355 -7.793 1.00 1.28 H new ATOM 405 N ARG A 27 -1.670 3.808 -13.161 1.00 1.34 N ATOM 406 CA ARG A 27 -2.972 4.406 -13.449 1.00 1.42 C ATOM 407 C ARG A 27 -4.015 3.924 -12.448 1.00 1.32 C ATOM 408 O ARG A 27 -4.252 2.725 -12.302 1.00 1.29 O ATOM 409 CB ARG A 27 -3.429 4.039 -14.863 1.00 1.57 C ATOM 410 CG ARG A 27 -2.930 5.094 -15.852 1.00 1.91 C ATOM 411 CD ARG A 27 -3.982 6.195 -16.000 1.00 2.15 C ATOM 412 NE ARG A 27 -4.086 6.978 -14.766 1.00 2.51 N ATOM 413 CZ ARG A 27 -3.130 7.836 -14.383 1.00 2.96 C ATOM 414 NH1 ARG A 27 -2.046 8.011 -15.101 1.00 3.26 N ATOM 415 NH2 ARG A 27 -3.279 8.507 -13.274 1.00 3.60 N ATOM 0 H ARG A 27 -1.690 2.802 -12.993 1.00 1.34 H new ATOM 0 HA ARG A 27 -2.869 5.488 -13.371 1.00 1.42 H new ATOM 0 HB2 ARG A 27 -3.044 3.057 -15.138 1.00 1.57 H new ATOM 0 HB3 ARG A 27 -4.517 3.976 -14.900 1.00 1.57 H new ATOM 0 HG2 ARG A 27 -1.990 5.520 -15.502 1.00 1.91 H new ATOM 0 HG3 ARG A 27 -2.731 4.634 -16.820 1.00 1.91 H new ATOM 0 HD2 ARG A 27 -3.717 6.849 -16.831 1.00 2.15 H new ATOM 0 HD3 ARG A 27 -4.949 5.752 -16.239 1.00 2.15 H new ATOM 0 HE ARG A 27 -4.913 6.867 -14.179 1.00 2.51 H new ATOM 0 HH11 ARG A 27 -1.919 7.489 -15.968 1.00 3.26 H new ATOM 0 HH12 ARG A 27 -1.330 8.669 -14.792 1.00 3.26 H new ATOM 0 HH21 ARG A 27 -4.117 8.376 -12.707 1.00 3.60 H new ATOM 0 HH22 ARG A 27 -2.557 9.162 -12.974 1.00 3.60 H new ATOM 429 N ARG A 28 -4.641 4.875 -11.759 1.00 1.31 N ATOM 430 CA ARG A 28 -5.663 4.542 -10.772 1.00 1.25 C ATOM 431 C ARG A 28 -7.054 4.754 -11.358 1.00 1.35 C ATOM 432 O ARG A 28 -7.273 5.650 -12.174 1.00 1.48 O ATOM 433 CB ARG A 28 -5.508 5.411 -9.521 1.00 1.26 C ATOM 434 CG ARG A 28 -6.487 4.945 -8.439 1.00 1.25 C ATOM 435 CD ARG A 28 -6.456 5.926 -7.266 1.00 1.52 C ATOM 436 NE ARG A 28 -7.293 7.094 -7.546 1.00 1.69 N ATOM 437 CZ ARG A 28 -7.714 7.919 -6.576 1.00 2.01 C ATOM 438 NH1 ARG A 28 -7.390 7.716 -5.321 1.00 2.51 N ATOM 439 NH2 ARG A 28 -8.459 8.944 -6.887 1.00 2.49 N ATOM 0 H ARG A 28 -4.460 5.873 -11.865 1.00 1.31 H new ATOM 0 HA ARG A 28 -5.539 3.494 -10.499 1.00 1.25 H new ATOM 0 HB2 ARG A 28 -4.485 5.350 -9.149 1.00 1.26 H new ATOM 0 HB3 ARG A 28 -5.695 6.456 -9.768 1.00 1.26 H new ATOM 0 HG2 ARG A 28 -7.495 4.883 -8.848 1.00 1.25 H new ATOM 0 HG3 ARG A 28 -6.219 3.945 -8.098 1.00 1.25 H new ATOM 0 HD2 ARG A 28 -6.807 5.430 -6.361 1.00 1.52 H new ATOM 0 HD3 ARG A 28 -5.430 6.244 -7.078 1.00 1.52 H new ATOM 0 HE ARG A 28 -7.565 7.287 -8.510 1.00 1.69 H new ATOM 0 HH11 ARG A 28 -6.807 6.918 -5.067 1.00 2.51 H new ATOM 0 HH12 ARG A 28 -7.721 8.356 -4.599 1.00 2.51 H new ATOM 0 HH21 ARG A 28 -8.716 9.111 -7.860 1.00 2.49 H new ATOM 0 HH22 ARG A 28 -8.785 9.578 -6.157 1.00 2.49 H new ATOM 453 N ILE A 29 -7.991 3.913 -10.934 1.00 1.33 N ATOM 454 CA ILE A 29 -9.361 4.005 -11.416 1.00 1.45 C ATOM 455 C ILE A 29 -10.340 3.933 -10.248 1.00 1.43 C ATOM 456 O ILE A 29 -10.199 3.102 -9.351 1.00 1.36 O ATOM 457 CB ILE A 29 -9.659 2.863 -12.388 1.00 1.51 C ATOM 458 CG1 ILE A 29 -8.591 2.829 -13.485 1.00 1.57 C ATOM 459 CG2 ILE A 29 -11.029 3.081 -13.023 1.00 1.67 C ATOM 460 CD1 ILE A 29 -8.792 1.587 -14.356 1.00 1.70 C ATOM 0 H ILE A 29 -7.827 3.164 -10.261 1.00 1.33 H new ATOM 0 HA ILE A 29 -9.478 4.959 -11.929 1.00 1.45 H new ATOM 0 HB ILE A 29 -9.653 1.917 -11.846 1.00 1.51 H new ATOM 0 HG12 ILE A 29 -8.654 3.729 -14.097 1.00 1.57 H new ATOM 0 HG13 ILE A 29 -7.597 2.816 -13.039 1.00 1.57 H new ATOM 0 HG21 ILE A 29 -11.242 2.267 -13.716 1.00 1.67 H new ATOM 0 HG22 ILE A 29 -11.791 3.104 -12.244 1.00 1.67 H new ATOM 0 HG23 ILE A 29 -11.033 4.028 -13.563 1.00 1.67 H new ATOM 0 HD11 ILE A 29 -8.032 1.563 -15.137 1.00 1.70 H new ATOM 0 HD12 ILE A 29 -8.707 0.692 -13.739 1.00 1.70 H new ATOM 0 HD13 ILE A 29 -9.781 1.620 -14.813 1.00 1.70 H new ATOM 472 N THR A 30 -11.334 4.815 -10.270 1.00 1.59 N ATOM 473 CA THR A 30 -12.338 4.846 -9.209 1.00 1.64 C ATOM 474 C THR A 30 -13.557 5.649 -9.652 1.00 1.87 C ATOM 475 O THR A 30 -14.225 6.287 -8.838 1.00 2.31 O ATOM 476 CB THR A 30 -11.759 5.477 -7.942 1.00 1.74 C ATOM 477 OG1 THR A 30 -10.462 4.950 -7.701 1.00 2.30 O ATOM 478 CG2 THR A 30 -12.668 5.162 -6.752 1.00 2.22 C ATOM 0 H THR A 30 -11.467 5.512 -11.003 1.00 1.59 H new ATOM 0 HA THR A 30 -12.636 3.819 -8.999 1.00 1.64 H new ATOM 0 HB THR A 30 -11.694 6.557 -8.072 1.00 1.74 H new ATOM 0 HG1 THR A 30 -10.474 3.979 -7.832 1.00 2.30 H new ATOM 0 HG21 THR A 30 -12.255 5.612 -5.849 1.00 2.22 H new ATOM 0 HG22 THR A 30 -13.663 5.567 -6.937 1.00 2.22 H new ATOM 0 HG23 THR A 30 -12.735 4.082 -6.621 1.00 2.22 H new ATOM 486 N SER A 31 -13.840 5.610 -10.951 1.00 2.05 N ATOM 487 CA SER A 31 -14.979 6.336 -11.494 1.00 2.29 C ATOM 488 C SER A 31 -16.242 5.484 -11.416 1.00 2.24 C ATOM 489 O SER A 31 -16.249 4.416 -10.803 1.00 2.70 O ATOM 490 CB SER A 31 -14.723 6.719 -12.953 1.00 3.07 C ATOM 491 OG SER A 31 -15.366 7.955 -13.234 1.00 3.47 O ATOM 0 H SER A 31 -13.300 5.087 -11.641 1.00 2.05 H new ATOM 0 HA SER A 31 -15.115 7.240 -10.901 1.00 2.29 H new ATOM 0 HB2 SER A 31 -13.652 6.803 -13.136 1.00 3.07 H new ATOM 0 HB3 SER A 31 -15.100 5.941 -13.617 1.00 3.07 H new ATOM 0 HG SER A 31 -15.202 8.204 -14.168 1.00 3.47 H new ATOM 497 N GLY A 32 -17.309 5.967 -12.045 1.00 2.23 N ATOM 498 CA GLY A 32 -18.576 5.239 -12.043 1.00 2.54 C ATOM 499 C GLY A 32 -18.752 4.459 -13.341 1.00 2.44 C ATOM 500 O GLY A 32 -19.861 4.330 -13.859 1.00 2.68 O ATOM 0 H GLY A 32 -17.324 6.849 -12.557 1.00 2.23 H new ATOM 0 HA2 GLY A 32 -18.607 4.555 -11.195 1.00 2.54 H new ATOM 0 HA3 GLY A 32 -19.403 5.938 -11.918 1.00 2.54 H new ATOM 504 N LYS A 33 -17.643 3.941 -13.861 1.00 2.37 N ATOM 505 CA LYS A 33 -17.681 3.173 -15.103 1.00 2.49 C ATOM 506 C LYS A 33 -17.286 1.724 -14.845 1.00 2.30 C ATOM 507 O LYS A 33 -18.031 0.795 -15.157 1.00 2.48 O ATOM 508 CB LYS A 33 -16.726 3.775 -16.135 1.00 2.87 C ATOM 509 CG LYS A 33 -17.284 3.546 -17.541 1.00 3.62 C ATOM 510 CD LYS A 33 -16.350 4.182 -18.572 1.00 4.07 C ATOM 511 CE LYS A 33 -17.170 4.702 -19.754 1.00 4.74 C ATOM 512 NZ LYS A 33 -17.479 3.574 -20.679 1.00 5.35 N ATOM 0 H LYS A 33 -16.716 4.037 -13.447 1.00 2.37 H new ATOM 0 HA LYS A 33 -18.700 3.208 -15.489 1.00 2.49 H new ATOM 0 HB2 LYS A 33 -16.601 4.842 -15.951 1.00 2.87 H new ATOM 0 HB3 LYS A 33 -15.741 3.318 -16.044 1.00 2.87 H new ATOM 0 HG2 LYS A 33 -17.383 2.478 -17.735 1.00 3.62 H new ATOM 0 HG3 LYS A 33 -18.281 3.979 -17.623 1.00 3.62 H new ATOM 0 HD2 LYS A 33 -15.791 4.999 -18.116 1.00 4.07 H new ATOM 0 HD3 LYS A 33 -15.620 3.450 -18.917 1.00 4.07 H new ATOM 0 HE2 LYS A 33 -18.094 5.157 -19.397 1.00 4.74 H new ATOM 0 HE3 LYS A 33 -16.615 5.478 -20.282 1.00 4.74 H new ATOM 0 HZ1 LYS A 33 -18.037 3.927 -21.483 1.00 5.35 H new ATOM 0 HZ2 LYS A 33 -16.592 3.159 -21.029 1.00 5.35 H new ATOM 0 HZ3 LYS A 33 -18.024 2.848 -20.172 1.00 5.35 H new ATOM 526 N CYS A 34 -16.102 1.544 -14.273 1.00 2.10 N ATOM 527 CA CYS A 34 -15.605 0.203 -13.975 1.00 1.97 C ATOM 528 C CYS A 34 -16.422 -0.428 -12.841 1.00 2.00 C ATOM 529 O CYS A 34 -16.941 0.281 -11.979 1.00 2.06 O ATOM 530 CB CYS A 34 -14.133 0.253 -13.558 1.00 1.79 C ATOM 531 SG CYS A 34 -13.077 0.107 -15.023 1.00 1.82 S ATOM 0 H CYS A 34 -15.472 2.301 -14.008 1.00 2.10 H new ATOM 0 HA CYS A 34 -15.704 -0.400 -14.878 1.00 1.97 H new ATOM 0 HB2 CYS A 34 -13.924 1.188 -13.039 1.00 1.79 H new ATOM 0 HB3 CYS A 34 -13.915 -0.555 -12.859 1.00 1.79 H new ATOM 0 HG CYS A 34 -11.828 0.152 -14.664 1.00 1.82 H new ATOM 536 N PRO A 35 -16.546 -1.766 -12.822 1.00 2.03 N ATOM 537 CA PRO A 35 -17.309 -2.462 -11.769 1.00 2.12 C ATOM 538 C PRO A 35 -16.493 -2.673 -10.497 1.00 1.98 C ATOM 539 O PRO A 35 -17.036 -2.742 -9.395 1.00 2.08 O ATOM 540 CB PRO A 35 -17.633 -3.795 -12.432 1.00 2.27 C ATOM 541 CG PRO A 35 -16.583 -4.025 -13.513 1.00 2.22 C ATOM 542 CD PRO A 35 -15.944 -2.670 -13.830 1.00 2.06 C ATOM 0 HA PRO A 35 -18.183 -1.899 -11.441 1.00 2.12 H new ATOM 0 HB2 PRO A 35 -17.616 -4.603 -11.701 1.00 2.27 H new ATOM 0 HB3 PRO A 35 -18.633 -3.777 -12.864 1.00 2.27 H new ATOM 0 HG2 PRO A 35 -15.829 -4.734 -13.170 1.00 2.22 H new ATOM 0 HG3 PRO A 35 -17.039 -4.452 -14.406 1.00 2.22 H new ATOM 0 HD2 PRO A 35 -14.858 -2.706 -13.741 1.00 2.06 H new ATOM 0 HD3 PRO A 35 -16.169 -2.347 -14.846 1.00 2.06 H new ATOM 550 N GLN A 36 -15.177 -2.774 -10.666 1.00 1.80 N ATOM 551 CA GLN A 36 -14.285 -2.977 -9.527 1.00 1.69 C ATOM 552 C GLN A 36 -13.107 -2.011 -9.596 1.00 1.54 C ATOM 553 O GLN A 36 -12.209 -2.163 -10.424 1.00 1.55 O ATOM 554 CB GLN A 36 -13.754 -4.412 -9.512 1.00 1.77 C ATOM 555 CG GLN A 36 -14.908 -5.382 -9.257 1.00 1.97 C ATOM 556 CD GLN A 36 -15.242 -5.396 -7.769 1.00 2.66 C ATOM 557 OE1 GLN A 36 -15.652 -4.380 -7.209 1.00 3.13 O ATOM 558 NE2 GLN A 36 -15.089 -6.500 -7.088 1.00 3.28 N ATOM 0 H GLN A 36 -14.708 -2.719 -11.570 1.00 1.80 H new ATOM 0 HA GLN A 36 -14.854 -2.792 -8.616 1.00 1.69 H new ATOM 0 HB2 GLN A 36 -13.274 -4.643 -10.463 1.00 1.77 H new ATOM 0 HB3 GLN A 36 -12.995 -4.522 -8.737 1.00 1.77 H new ATOM 0 HG2 GLN A 36 -15.783 -5.083 -9.834 1.00 1.97 H new ATOM 0 HG3 GLN A 36 -14.635 -6.384 -9.589 1.00 1.97 H new ATOM 0 HE21 GLN A 36 -14.749 -7.342 -7.552 1.00 3.28 H new ATOM 0 HE22 GLN A 36 -15.309 -6.520 -6.092 1.00 3.28 H new ATOM 567 N LYS A 37 -13.121 -1.015 -8.714 1.00 1.47 N ATOM 568 CA LYS A 37 -12.048 -0.024 -8.679 1.00 1.36 C ATOM 569 C LYS A 37 -10.713 -0.694 -8.370 1.00 1.24 C ATOM 570 O LYS A 37 -10.638 -1.615 -7.557 1.00 1.26 O ATOM 571 CB LYS A 37 -12.334 1.036 -7.613 1.00 1.41 C ATOM 572 CG LYS A 37 -12.594 0.352 -6.269 1.00 2.00 C ATOM 573 CD LYS A 37 -12.541 1.390 -5.148 1.00 2.27 C ATOM 574 CE LYS A 37 -12.051 0.727 -3.860 1.00 2.94 C ATOM 575 NZ LYS A 37 -10.567 0.598 -3.903 1.00 3.31 N ATOM 0 H LYS A 37 -13.855 -0.873 -8.020 1.00 1.47 H new ATOM 0 HA LYS A 37 -11.996 0.451 -9.658 1.00 1.36 H new ATOM 0 HB2 LYS A 37 -11.489 1.719 -7.528 1.00 1.41 H new ATOM 0 HB3 LYS A 37 -13.198 1.634 -7.902 1.00 1.41 H new ATOM 0 HG2 LYS A 37 -13.568 -0.137 -6.280 1.00 2.00 H new ATOM 0 HG3 LYS A 37 -11.850 -0.425 -6.095 1.00 2.00 H new ATOM 0 HD2 LYS A 37 -11.874 2.206 -5.425 1.00 2.27 H new ATOM 0 HD3 LYS A 37 -13.529 1.824 -4.993 1.00 2.27 H new ATOM 0 HE2 LYS A 37 -12.351 1.320 -2.996 1.00 2.94 H new ATOM 0 HE3 LYS A 37 -12.509 -0.255 -3.747 1.00 2.94 H new ATOM 0 HZ1 LYS A 37 -10.270 -0.197 -3.301 1.00 3.31 H new ATOM 0 HZ2 LYS A 37 -10.262 0.424 -4.882 1.00 3.31 H new ATOM 0 HZ3 LYS A 37 -10.132 1.477 -3.556 1.00 3.31 H new ATOM 589 N ALA A 38 -9.660 -0.220 -9.029 1.00 1.19 N ATOM 590 CA ALA A 38 -8.328 -0.781 -8.819 1.00 1.12 C ATOM 591 C ALA A 38 -7.266 0.106 -9.464 1.00 1.08 C ATOM 592 O ALA A 38 -7.570 1.158 -10.024 1.00 1.13 O ATOM 593 CB ALA A 38 -8.238 -2.184 -9.423 1.00 1.22 C ATOM 0 H ALA A 38 -9.700 0.542 -9.706 1.00 1.19 H new ATOM 0 HA ALA A 38 -8.152 -0.835 -7.745 1.00 1.12 H new ATOM 0 HB1 ALA A 38 -7.239 -2.588 -9.258 1.00 1.22 H new ATOM 0 HB2 ALA A 38 -8.975 -2.832 -8.948 1.00 1.22 H new ATOM 0 HB3 ALA A 38 -8.436 -2.133 -10.494 1.00 1.22 H new ATOM 599 N VAL A 39 -6.015 -0.337 -9.378 1.00 1.06 N ATOM 600 CA VAL A 39 -4.906 0.417 -9.956 1.00 1.05 C ATOM 601 C VAL A 39 -4.188 -0.421 -11.010 1.00 1.10 C ATOM 602 O VAL A 39 -4.259 -1.650 -11.009 1.00 1.14 O ATOM 603 CB VAL A 39 -3.899 0.820 -8.865 1.00 0.95 C ATOM 604 CG1 VAL A 39 -2.759 1.645 -9.476 1.00 0.89 C ATOM 605 CG2 VAL A 39 -4.609 1.659 -7.800 1.00 0.98 C ATOM 0 H VAL A 39 -5.745 -1.206 -8.918 1.00 1.06 H new ATOM 0 HA VAL A 39 -5.315 1.315 -10.419 1.00 1.05 H new ATOM 0 HB VAL A 39 -3.488 -0.083 -8.414 1.00 0.95 H new ATOM 0 HG11 VAL A 39 -2.053 1.924 -8.694 1.00 0.89 H new ATOM 0 HG12 VAL A 39 -2.246 1.052 -10.233 1.00 0.89 H new ATOM 0 HG13 VAL A 39 -3.167 2.545 -9.935 1.00 0.89 H new ATOM 0 HG21 VAL A 39 -3.896 1.945 -7.027 1.00 0.98 H new ATOM 0 HG22 VAL A 39 -5.024 2.556 -8.260 1.00 0.98 H new ATOM 0 HG23 VAL A 39 -5.414 1.075 -7.353 1.00 0.98 H new ATOM 615 N ILE A 40 -3.484 0.270 -11.900 1.00 1.16 N ATOM 616 CA ILE A 40 -2.732 -0.399 -12.955 1.00 1.25 C ATOM 617 C ILE A 40 -1.291 0.093 -12.937 1.00 1.21 C ATOM 618 O ILE A 40 -1.035 1.294 -12.904 1.00 1.20 O ATOM 619 CB ILE A 40 -3.338 -0.114 -14.331 1.00 1.40 C ATOM 620 CG1 ILE A 40 -4.839 -0.431 -14.317 1.00 1.45 C ATOM 621 CG2 ILE A 40 -2.647 -0.992 -15.377 1.00 1.53 C ATOM 622 CD1 ILE A 40 -5.581 0.579 -15.195 1.00 1.73 C ATOM 0 H ILE A 40 -3.418 1.288 -11.912 1.00 1.16 H new ATOM 0 HA ILE A 40 -2.770 -1.473 -12.773 1.00 1.25 H new ATOM 0 HB ILE A 40 -3.195 0.939 -14.576 1.00 1.40 H new ATOM 0 HG12 ILE A 40 -5.011 -1.443 -14.683 1.00 1.45 H new ATOM 0 HG13 ILE A 40 -5.221 -0.392 -13.297 1.00 1.45 H new ATOM 0 HG21 ILE A 40 -3.075 -0.793 -16.359 1.00 1.53 H new ATOM 0 HG22 ILE A 40 -1.581 -0.767 -15.394 1.00 1.53 H new ATOM 0 HG23 ILE A 40 -2.792 -2.042 -15.124 1.00 1.53 H new ATOM 0 HD11 ILE A 40 -6.648 0.355 -15.186 1.00 1.73 H new ATOM 0 HD12 ILE A 40 -5.418 1.585 -14.809 1.00 1.73 H new ATOM 0 HD13 ILE A 40 -5.206 0.517 -16.217 1.00 1.73 H new ATOM 634 N PHE A 41 -0.350 -0.842 -12.947 1.00 1.24 N ATOM 635 CA PHE A 41 1.061 -0.473 -12.919 1.00 1.23 C ATOM 636 C PHE A 41 1.716 -0.717 -14.271 1.00 1.38 C ATOM 637 O PHE A 41 1.352 -1.639 -15.001 1.00 1.49 O ATOM 638 CB PHE A 41 1.807 -1.285 -11.858 1.00 1.17 C ATOM 639 CG PHE A 41 1.456 -0.766 -10.486 1.00 1.03 C ATOM 640 CD1 PHE A 41 1.665 0.582 -10.177 1.00 1.01 C ATOM 641 CD2 PHE A 41 0.926 -1.631 -9.524 1.00 0.96 C ATOM 642 CE1 PHE A 41 1.341 1.066 -8.905 1.00 0.93 C ATOM 643 CE2 PHE A 41 0.603 -1.148 -8.251 1.00 0.87 C ATOM 644 CZ PHE A 41 0.809 0.202 -7.941 1.00 0.85 C ATOM 0 H PHE A 41 -0.532 -1.845 -12.974 1.00 1.24 H new ATOM 0 HA PHE A 41 1.117 0.589 -12.678 1.00 1.23 H new ATOM 0 HB2 PHE A 41 1.541 -2.339 -11.938 1.00 1.17 H new ATOM 0 HB3 PHE A 41 2.882 -1.214 -12.021 1.00 1.17 H new ATOM 0 HD1 PHE A 41 2.076 1.249 -10.920 1.00 1.01 H new ATOM 0 HD2 PHE A 41 0.766 -2.672 -9.763 1.00 0.96 H new ATOM 0 HE1 PHE A 41 1.502 2.107 -8.667 1.00 0.93 H new ATOM 0 HE2 PHE A 41 0.195 -1.816 -7.507 1.00 0.87 H new ATOM 0 HZ PHE A 41 0.558 0.576 -6.959 1.00 0.85 H new ATOM 654 N LYS A 42 2.698 0.119 -14.586 1.00 1.40 N ATOM 655 CA LYS A 42 3.424 -0.007 -15.845 1.00 1.55 C ATOM 656 C LYS A 42 4.916 -0.118 -15.564 1.00 1.55 C ATOM 657 O LYS A 42 5.483 0.679 -14.818 1.00 1.50 O ATOM 658 CB LYS A 42 3.177 1.206 -16.746 1.00 1.64 C ATOM 659 CG LYS A 42 1.675 1.481 -16.847 1.00 2.00 C ATOM 660 CD LYS A 42 1.409 2.436 -18.013 1.00 2.06 C ATOM 661 CE LYS A 42 -0.093 2.706 -18.120 1.00 2.75 C ATOM 662 NZ LYS A 42 -0.392 3.326 -19.442 1.00 2.95 N ATOM 0 H LYS A 42 3.009 0.887 -13.991 1.00 1.40 H new ATOM 0 HA LYS A 42 3.067 -0.902 -16.355 1.00 1.55 H new ATOM 0 HB2 LYS A 42 3.689 2.080 -16.343 1.00 1.64 H new ATOM 0 HB3 LYS A 42 3.590 1.023 -17.738 1.00 1.64 H new ATOM 0 HG2 LYS A 42 1.133 0.547 -16.997 1.00 2.00 H new ATOM 0 HG3 LYS A 42 1.311 1.916 -15.916 1.00 2.00 H new ATOM 0 HD2 LYS A 42 1.947 3.371 -17.861 1.00 2.06 H new ATOM 0 HD3 LYS A 42 1.779 2.003 -18.943 1.00 2.06 H new ATOM 0 HE2 LYS A 42 -0.650 1.776 -18.008 1.00 2.75 H new ATOM 0 HE3 LYS A 42 -0.413 3.368 -17.315 1.00 2.75 H new ATOM 0 HZ1 LYS A 42 -1.413 3.510 -19.516 1.00 2.95 H new ATOM 0 HZ2 LYS A 42 0.129 4.222 -19.531 1.00 2.95 H new ATOM 0 HZ3 LYS A 42 -0.101 2.679 -20.203 1.00 2.95 H new ATOM 676 N THR A 43 5.544 -1.118 -16.168 1.00 1.64 N ATOM 677 CA THR A 43 6.975 -1.332 -15.975 1.00 1.67 C ATOM 678 C THR A 43 7.762 -0.640 -17.087 1.00 1.80 C ATOM 679 O THR A 43 7.214 0.163 -17.842 1.00 1.84 O ATOM 680 CB THR A 43 7.296 -2.831 -15.980 1.00 1.74 C ATOM 681 OG1 THR A 43 7.101 -3.353 -17.288 1.00 1.89 O ATOM 682 CG2 THR A 43 6.376 -3.558 -14.995 1.00 1.67 C ATOM 0 H THR A 43 5.092 -1.788 -16.790 1.00 1.64 H new ATOM 0 HA THR A 43 7.261 -0.910 -15.012 1.00 1.67 H new ATOM 0 HB THR A 43 8.333 -2.980 -15.680 1.00 1.74 H new ATOM 0 HG1 THR A 43 6.456 -2.794 -17.770 1.00 1.89 H new ATOM 0 HG21 THR A 43 6.606 -4.623 -15.001 1.00 1.67 H new ATOM 0 HG22 THR A 43 6.529 -3.159 -13.992 1.00 1.67 H new ATOM 0 HG23 THR A 43 5.337 -3.410 -15.290 1.00 1.67 H new ATOM 690 N LYS A 44 9.052 -0.958 -17.181 1.00 1.88 N ATOM 691 CA LYS A 44 9.899 -0.357 -18.208 1.00 2.01 C ATOM 692 C LYS A 44 10.050 -1.298 -19.401 1.00 2.17 C ATOM 693 O LYS A 44 11.071 -1.289 -20.089 1.00 2.32 O ATOM 694 CB LYS A 44 11.287 -0.047 -17.642 1.00 2.03 C ATOM 695 CG LYS A 44 11.894 1.136 -18.396 1.00 2.23 C ATOM 696 CD LYS A 44 13.237 1.508 -17.767 1.00 2.47 C ATOM 697 CE LYS A 44 14.078 2.287 -18.781 1.00 2.77 C ATOM 698 NZ LYS A 44 13.668 3.720 -18.767 1.00 3.19 N ATOM 0 H LYS A 44 9.528 -1.619 -16.567 1.00 1.88 H new ATOM 0 HA LYS A 44 9.422 0.567 -18.535 1.00 2.01 H new ATOM 0 HB2 LYS A 44 11.214 0.184 -16.579 1.00 2.03 H new ATOM 0 HB3 LYS A 44 11.932 -0.921 -17.735 1.00 2.03 H new ATOM 0 HG2 LYS A 44 12.031 0.879 -19.446 1.00 2.23 H new ATOM 0 HG3 LYS A 44 11.216 1.989 -18.362 1.00 2.23 H new ATOM 0 HD2 LYS A 44 13.077 2.110 -16.872 1.00 2.47 H new ATOM 0 HD3 LYS A 44 13.766 0.608 -17.455 1.00 2.47 H new ATOM 0 HE2 LYS A 44 15.137 2.198 -18.537 1.00 2.77 H new ATOM 0 HE3 LYS A 44 13.944 1.869 -19.779 1.00 2.77 H new ATOM 0 HZ1 LYS A 44 14.239 4.251 -19.456 1.00 3.19 H new ATOM 0 HZ2 LYS A 44 12.662 3.796 -19.019 1.00 3.19 H new ATOM 0 HZ3 LYS A 44 13.817 4.114 -17.816 1.00 3.19 H new ATOM 712 N LEU A 45 9.021 -2.108 -19.641 1.00 2.17 N ATOM 713 CA LEU A 45 9.050 -3.050 -20.755 1.00 2.34 C ATOM 714 C LEU A 45 7.854 -2.832 -21.688 1.00 2.39 C ATOM 715 O LEU A 45 7.478 -3.723 -22.449 1.00 2.52 O ATOM 716 CB LEU A 45 9.012 -4.484 -20.224 1.00 2.37 C ATOM 717 CG LEU A 45 10.438 -5.023 -20.095 1.00 2.46 C ATOM 718 CD1 LEU A 45 10.437 -6.261 -19.195 1.00 2.44 C ATOM 719 CD2 LEU A 45 10.965 -5.401 -21.481 1.00 2.68 C ATOM 0 H LEU A 45 8.166 -2.131 -19.085 1.00 2.17 H new ATOM 0 HA LEU A 45 9.970 -2.883 -21.315 1.00 2.34 H new ATOM 0 HB2 LEU A 45 8.514 -4.510 -19.255 1.00 2.37 H new ATOM 0 HB3 LEU A 45 8.433 -5.116 -20.897 1.00 2.37 H new ATOM 0 HG LEU A 45 11.078 -4.257 -19.657 1.00 2.46 H new ATOM 0 HD11 LEU A 45 11.453 -6.645 -19.103 1.00 2.44 H new ATOM 0 HD12 LEU A 45 10.060 -5.993 -18.208 1.00 2.44 H new ATOM 0 HD13 LEU A 45 9.797 -7.028 -19.632 1.00 2.44 H new ATOM 0 HD21 LEU A 45 11.981 -5.785 -21.392 1.00 2.68 H new ATOM 0 HD22 LEU A 45 10.324 -6.167 -21.917 1.00 2.68 H new ATOM 0 HD23 LEU A 45 10.966 -4.520 -22.123 1.00 2.68 H new ATOM 731 N ALA A 46 7.260 -1.639 -21.624 1.00 2.31 N ATOM 732 CA ALA A 46 6.111 -1.323 -22.471 1.00 2.37 C ATOM 733 C ALA A 46 4.955 -2.281 -22.187 1.00 2.36 C ATOM 734 O ALA A 46 4.248 -2.716 -23.097 1.00 2.48 O ATOM 735 CB ALA A 46 6.493 -1.421 -23.951 1.00 2.57 C ATOM 0 H ALA A 46 7.552 -0.885 -21.002 1.00 2.31 H new ATOM 0 HA ALA A 46 5.798 -0.304 -22.245 1.00 2.37 H new ATOM 0 HB1 ALA A 46 5.626 -1.183 -24.567 1.00 2.57 H new ATOM 0 HB2 ALA A 46 7.296 -0.717 -24.167 1.00 2.57 H new ATOM 0 HB3 ALA A 46 6.829 -2.434 -24.174 1.00 2.57 H new ATOM 741 N LYS A 47 4.769 -2.603 -20.910 1.00 2.22 N ATOM 742 CA LYS A 47 3.695 -3.509 -20.512 1.00 2.20 C ATOM 743 C LYS A 47 3.007 -3.000 -19.249 1.00 2.02 C ATOM 744 O LYS A 47 3.645 -2.432 -18.362 1.00 1.89 O ATOM 745 CB LYS A 47 4.245 -4.914 -20.250 1.00 2.26 C ATOM 746 CG LYS A 47 5.412 -4.832 -19.263 1.00 2.67 C ATOM 747 CD LYS A 47 6.160 -6.166 -19.244 1.00 2.87 C ATOM 748 CE LYS A 47 6.670 -6.448 -17.829 1.00 3.20 C ATOM 749 NZ LYS A 47 5.514 -6.716 -16.928 1.00 3.49 N ATOM 0 H LYS A 47 5.341 -2.255 -20.140 1.00 2.22 H new ATOM 0 HA LYS A 47 2.973 -3.550 -21.327 1.00 2.20 H new ATOM 0 HB2 LYS A 47 3.460 -5.554 -19.848 1.00 2.26 H new ATOM 0 HB3 LYS A 47 4.577 -5.366 -21.185 1.00 2.26 H new ATOM 0 HG2 LYS A 47 6.089 -4.028 -19.550 1.00 2.67 H new ATOM 0 HG3 LYS A 47 5.042 -4.596 -18.265 1.00 2.67 H new ATOM 0 HD2 LYS A 47 5.500 -6.969 -19.570 1.00 2.87 H new ATOM 0 HD3 LYS A 47 6.995 -6.136 -19.943 1.00 2.87 H new ATOM 0 HE2 LYS A 47 7.344 -7.305 -17.838 1.00 3.20 H new ATOM 0 HE3 LYS A 47 7.242 -5.596 -17.461 1.00 3.20 H new ATOM 0 HZ1 LYS A 47 5.811 -7.355 -16.163 1.00 3.49 H new ATOM 0 HZ2 LYS A 47 5.177 -5.821 -16.520 1.00 3.49 H new ATOM 0 HZ3 LYS A 47 4.746 -7.160 -17.471 1.00 3.49 H new ATOM 763 N ASP A 48 1.695 -3.212 -19.179 1.00 2.03 N ATOM 764 CA ASP A 48 0.922 -2.772 -18.020 1.00 1.88 C ATOM 765 C ASP A 48 0.419 -3.975 -17.228 1.00 1.86 C ATOM 766 O ASP A 48 0.280 -5.075 -17.764 1.00 2.00 O ATOM 767 CB ASP A 48 -0.278 -1.931 -18.461 1.00 1.92 C ATOM 768 CG ASP A 48 0.197 -0.798 -19.365 1.00 1.98 C ATOM 769 OD1 ASP A 48 1.267 -0.272 -19.109 1.00 2.28 O ATOM 770 OD2 ASP A 48 -0.517 -0.475 -20.300 1.00 2.27 O ATOM 0 H ASP A 48 1.149 -3.680 -19.902 1.00 2.03 H new ATOM 0 HA ASP A 48 1.576 -2.168 -17.391 1.00 1.88 H new ATOM 0 HB2 ASP A 48 -0.998 -2.555 -18.991 1.00 1.92 H new ATOM 0 HB3 ASP A 48 -0.790 -1.524 -17.589 1.00 1.92 H new ATOM 775 N ILE A 49 0.148 -3.753 -15.945 1.00 1.70 N ATOM 776 CA ILE A 49 -0.341 -4.826 -15.084 1.00 1.69 C ATOM 777 C ILE A 49 -1.414 -4.297 -14.136 1.00 1.56 C ATOM 778 O ILE A 49 -1.509 -3.095 -13.889 1.00 1.46 O ATOM 779 CB ILE A 49 0.805 -5.418 -14.259 1.00 1.66 C ATOM 780 CG1 ILE A 49 1.953 -5.816 -15.192 1.00 1.80 C ATOM 781 CG2 ILE A 49 0.312 -6.656 -13.507 1.00 1.71 C ATOM 782 CD1 ILE A 49 3.150 -6.276 -14.360 1.00 2.11 C ATOM 0 H ILE A 49 0.257 -2.851 -15.482 1.00 1.70 H new ATOM 0 HA ILE A 49 -0.766 -5.602 -15.721 1.00 1.69 H new ATOM 0 HB ILE A 49 1.155 -4.674 -13.543 1.00 1.66 H new ATOM 0 HG12 ILE A 49 1.632 -6.615 -15.860 1.00 1.80 H new ATOM 0 HG13 ILE A 49 2.236 -4.971 -15.819 1.00 1.80 H new ATOM 0 HG21 ILE A 49 1.130 -7.075 -12.921 1.00 1.71 H new ATOM 0 HG22 ILE A 49 -0.505 -6.376 -12.842 1.00 1.71 H new ATOM 0 HG23 ILE A 49 -0.040 -7.400 -14.222 1.00 1.71 H new ATOM 0 HD11 ILE A 49 3.967 -6.559 -15.024 1.00 2.11 H new ATOM 0 HD12 ILE A 49 3.475 -5.463 -13.710 1.00 2.11 H new ATOM 0 HD13 ILE A 49 2.862 -7.134 -13.752 1.00 2.11 H new ATOM 794 N CYS A 50 -2.222 -5.213 -13.608 1.00 1.60 N ATOM 795 CA CYS A 50 -3.288 -4.832 -12.685 1.00 1.51 C ATOM 796 C CYS A 50 -2.798 -4.908 -11.244 1.00 1.38 C ATOM 797 O CYS A 50 -1.973 -5.752 -10.896 1.00 1.44 O ATOM 798 CB CYS A 50 -4.495 -5.758 -12.848 1.00 1.63 C ATOM 799 SG CYS A 50 -5.330 -5.395 -14.411 1.00 1.82 S ATOM 0 H CYS A 50 -2.161 -6.213 -13.800 1.00 1.60 H new ATOM 0 HA CYS A 50 -3.581 -3.808 -12.917 1.00 1.51 H new ATOM 0 HB2 CYS A 50 -4.173 -6.799 -12.829 1.00 1.63 H new ATOM 0 HB3 CYS A 50 -5.185 -5.623 -12.015 1.00 1.63 H new ATOM 804 N ALA A 51 -3.317 -4.011 -10.411 1.00 1.23 N ATOM 805 CA ALA A 51 -2.926 -3.978 -9.003 1.00 1.13 C ATOM 806 C ALA A 51 -4.029 -3.349 -8.155 1.00 1.06 C ATOM 807 O ALA A 51 -4.572 -2.300 -8.499 1.00 1.05 O ATOM 808 CB ALA A 51 -1.642 -3.167 -8.826 1.00 1.03 C ATOM 0 H ALA A 51 -4.001 -3.304 -10.681 1.00 1.23 H new ATOM 0 HA ALA A 51 -2.758 -5.005 -8.677 1.00 1.13 H new ATOM 0 HB1 ALA A 51 -1.364 -3.152 -7.772 1.00 1.03 H new ATOM 0 HB2 ALA A 51 -0.840 -3.624 -9.406 1.00 1.03 H new ATOM 0 HB3 ALA A 51 -1.805 -2.147 -9.173 1.00 1.03 H new ATOM 814 N ASP A 52 -4.350 -4.002 -7.041 1.00 1.07 N ATOM 815 CA ASP A 52 -5.385 -3.503 -6.147 1.00 1.06 C ATOM 816 C ASP A 52 -4.764 -2.622 -5.058 1.00 0.96 C ATOM 817 O ASP A 52 -3.576 -2.740 -4.769 1.00 0.93 O ATOM 818 CB ASP A 52 -6.124 -4.666 -5.489 1.00 1.20 C ATOM 819 CG ASP A 52 -5.126 -5.583 -4.790 1.00 1.59 C ATOM 820 OD1 ASP A 52 -4.801 -5.309 -3.646 1.00 2.15 O ATOM 821 OD2 ASP A 52 -4.701 -6.545 -5.409 1.00 2.22 O ATOM 0 H ASP A 52 -3.910 -4.872 -6.739 1.00 1.07 H new ATOM 0 HA ASP A 52 -6.089 -2.914 -6.734 1.00 1.06 H new ATOM 0 HB2 ASP A 52 -6.850 -4.287 -4.769 1.00 1.20 H new ATOM 0 HB3 ASP A 52 -6.682 -5.226 -6.240 1.00 1.20 H new ATOM 826 N PRO A 53 -5.554 -1.726 -4.441 1.00 0.98 N ATOM 827 CA PRO A 53 -5.040 -0.831 -3.386 1.00 1.00 C ATOM 828 C PRO A 53 -4.970 -1.480 -1.998 1.00 1.09 C ATOM 829 O PRO A 53 -4.767 -0.794 -0.996 1.00 1.21 O ATOM 830 CB PRO A 53 -6.063 0.297 -3.395 1.00 1.10 C ATOM 831 CG PRO A 53 -7.356 -0.273 -3.973 1.00 1.13 C ATOM 832 CD PRO A 53 -6.991 -1.544 -4.746 1.00 1.07 C ATOM 0 HA PRO A 53 -4.012 -0.526 -3.580 1.00 1.00 H new ATOM 0 HB2 PRO A 53 -6.227 0.676 -2.386 1.00 1.10 H new ATOM 0 HB3 PRO A 53 -5.708 1.134 -3.997 1.00 1.10 H new ATOM 0 HG2 PRO A 53 -8.066 -0.498 -3.177 1.00 1.13 H new ATOM 0 HG3 PRO A 53 -7.835 0.452 -4.631 1.00 1.13 H new ATOM 0 HD2 PRO A 53 -7.583 -2.398 -4.418 1.00 1.07 H new ATOM 0 HD3 PRO A 53 -7.164 -1.428 -5.816 1.00 1.07 H new ATOM 840 N LYS A 54 -5.138 -2.801 -1.939 1.00 1.09 N ATOM 841 CA LYS A 54 -5.086 -3.500 -0.658 1.00 1.23 C ATOM 842 C LYS A 54 -3.782 -4.291 -0.502 1.00 1.25 C ATOM 843 O LYS A 54 -3.657 -5.120 0.399 1.00 1.42 O ATOM 844 CB LYS A 54 -6.265 -4.467 -0.531 1.00 1.34 C ATOM 845 CG LYS A 54 -6.516 -4.773 0.946 1.00 1.87 C ATOM 846 CD LYS A 54 -7.049 -6.200 1.090 1.00 2.30 C ATOM 847 CE LYS A 54 -8.528 -6.235 0.702 1.00 2.83 C ATOM 848 NZ LYS A 54 -9.349 -5.699 1.825 1.00 3.39 N ATOM 0 H LYS A 54 -5.308 -3.398 -2.748 1.00 1.09 H new ATOM 0 HA LYS A 54 -5.136 -2.743 0.125 1.00 1.23 H new ATOM 0 HB2 LYS A 54 -7.157 -4.030 -0.980 1.00 1.34 H new ATOM 0 HB3 LYS A 54 -6.054 -5.388 -1.074 1.00 1.34 H new ATOM 0 HG2 LYS A 54 -5.592 -4.660 1.514 1.00 1.87 H new ATOM 0 HG3 LYS A 54 -7.233 -4.063 1.358 1.00 1.87 H new ATOM 0 HD2 LYS A 54 -6.479 -6.878 0.454 1.00 2.30 H new ATOM 0 HD3 LYS A 54 -6.923 -6.544 2.116 1.00 2.30 H new ATOM 0 HE2 LYS A 54 -8.693 -5.643 -0.198 1.00 2.83 H new ATOM 0 HE3 LYS A 54 -8.830 -7.257 0.471 1.00 2.83 H new ATOM 0 HZ1 LYS A 54 -10.344 -5.966 1.685 1.00 3.39 H new ATOM 0 HZ2 LYS A 54 -9.007 -6.094 2.724 1.00 3.39 H new ATOM 0 HZ3 LYS A 54 -9.269 -4.662 1.850 1.00 3.39 H new ATOM 862 N LYS A 55 -2.807 -4.034 -1.380 1.00 1.14 N ATOM 863 CA LYS A 55 -1.530 -4.740 -1.302 1.00 1.19 C ATOM 864 C LYS A 55 -0.476 -3.860 -0.633 1.00 1.18 C ATOM 865 O LYS A 55 -0.582 -2.633 -0.631 1.00 1.12 O ATOM 866 CB LYS A 55 -1.052 -5.138 -2.707 1.00 1.15 C ATOM 867 CG LYS A 55 -1.234 -6.645 -2.911 1.00 1.31 C ATOM 868 CD LYS A 55 -2.576 -6.911 -3.594 1.00 1.80 C ATOM 869 CE LYS A 55 -2.563 -8.307 -4.220 1.00 2.02 C ATOM 870 NZ LYS A 55 -3.093 -9.295 -3.238 1.00 2.31 N ATOM 0 H LYS A 55 -2.877 -3.355 -2.138 1.00 1.14 H new ATOM 0 HA LYS A 55 -1.673 -5.641 -0.706 1.00 1.19 H new ATOM 0 HB2 LYS A 55 -1.616 -4.589 -3.462 1.00 1.15 H new ATOM 0 HB3 LYS A 55 -0.003 -4.869 -2.834 1.00 1.15 H new ATOM 0 HG2 LYS A 55 -0.420 -7.041 -3.519 1.00 1.31 H new ATOM 0 HG3 LYS A 55 -1.195 -7.160 -1.951 1.00 1.31 H new ATOM 0 HD2 LYS A 55 -3.386 -6.834 -2.869 1.00 1.80 H new ATOM 0 HD3 LYS A 55 -2.761 -6.159 -4.361 1.00 1.80 H new ATOM 0 HE2 LYS A 55 -3.169 -8.317 -5.126 1.00 2.02 H new ATOM 0 HE3 LYS A 55 -1.548 -8.577 -4.513 1.00 2.02 H new ATOM 0 HZ1 LYS A 55 -3.085 -10.245 -3.662 1.00 2.31 H new ATOM 0 HZ2 LYS A 55 -2.497 -9.291 -2.386 1.00 2.31 H new ATOM 0 HZ3 LYS A 55 -4.068 -9.039 -2.980 1.00 2.31 H new ATOM 884 N LYS A 56 0.538 -4.502 -0.060 1.00 1.29 N ATOM 885 CA LYS A 56 1.604 -3.771 0.617 1.00 1.34 C ATOM 886 C LYS A 56 2.566 -3.147 -0.390 1.00 1.24 C ATOM 887 O LYS A 56 3.097 -2.059 -0.163 1.00 1.23 O ATOM 888 CB LYS A 56 2.383 -4.695 1.563 1.00 1.51 C ATOM 889 CG LYS A 56 3.011 -5.851 0.775 1.00 2.15 C ATOM 890 CD LYS A 56 4.473 -5.526 0.463 1.00 2.42 C ATOM 891 CE LYS A 56 5.301 -6.812 0.492 1.00 3.16 C ATOM 892 NZ LYS A 56 5.877 -7.002 1.853 1.00 3.69 N ATOM 0 H LYS A 56 0.644 -5.516 -0.050 1.00 1.29 H new ATOM 0 HA LYS A 56 1.137 -2.976 1.198 1.00 1.34 H new ATOM 0 HB2 LYS A 56 3.161 -4.130 2.076 1.00 1.51 H new ATOM 0 HB3 LYS A 56 1.716 -5.088 2.330 1.00 1.51 H new ATOM 0 HG2 LYS A 56 2.948 -6.774 1.352 1.00 2.15 H new ATOM 0 HG3 LYS A 56 2.459 -6.015 -0.150 1.00 2.15 H new ATOM 0 HD2 LYS A 56 4.550 -5.054 -0.516 1.00 2.42 H new ATOM 0 HD3 LYS A 56 4.862 -4.815 1.192 1.00 2.42 H new ATOM 0 HE2 LYS A 56 4.676 -7.665 0.228 1.00 3.16 H new ATOM 0 HE3 LYS A 56 6.099 -6.760 -0.248 1.00 3.16 H new ATOM 0 HZ1 LYS A 56 6.440 -7.876 1.873 1.00 3.69 H new ATOM 0 HZ2 LYS A 56 6.486 -6.193 2.088 1.00 3.69 H new ATOM 0 HZ3 LYS A 56 5.107 -7.070 2.549 1.00 3.69 H new ATOM 906 N TRP A 57 2.783 -3.837 -1.507 1.00 1.22 N ATOM 907 CA TRP A 57 3.680 -3.321 -2.530 1.00 1.16 C ATOM 908 C TRP A 57 2.936 -2.364 -3.457 1.00 1.02 C ATOM 909 O TRP A 57 3.532 -1.456 -4.036 1.00 0.98 O ATOM 910 CB TRP A 57 4.316 -4.453 -3.345 1.00 1.22 C ATOM 911 CG TRP A 57 3.264 -5.302 -3.982 1.00 1.22 C ATOM 912 CD1 TRP A 57 2.739 -6.425 -3.439 1.00 1.32 C ATOM 913 CD2 TRP A 57 2.617 -5.134 -5.276 1.00 1.16 C ATOM 914 NE1 TRP A 57 1.810 -6.954 -4.315 1.00 1.33 N ATOM 915 CE2 TRP A 57 1.697 -6.192 -5.461 1.00 1.24 C ATOM 916 CE3 TRP A 57 2.737 -4.172 -6.296 1.00 1.09 C ATOM 917 CZ2 TRP A 57 0.923 -6.295 -6.618 1.00 1.26 C ATOM 918 CZ3 TRP A 57 1.959 -4.272 -7.462 1.00 1.11 C ATOM 919 CH2 TRP A 57 1.054 -5.332 -7.622 1.00 1.20 C ATOM 0 H TRP A 57 2.357 -4.739 -1.722 1.00 1.22 H new ATOM 0 HA TRP A 57 4.480 -2.780 -2.024 1.00 1.16 H new ATOM 0 HB2 TRP A 57 4.966 -4.034 -4.113 1.00 1.22 H new ATOM 0 HB3 TRP A 57 4.942 -5.066 -2.697 1.00 1.22 H new ATOM 0 HD1 TRP A 57 3.003 -6.840 -2.478 1.00 1.32 H new ATOM 0 HE1 TRP A 57 1.274 -7.803 -4.137 1.00 1.33 H new ATOM 0 HE3 TRP A 57 3.431 -3.352 -6.182 1.00 1.09 H new ATOM 0 HZ2 TRP A 57 0.228 -7.113 -6.736 1.00 1.26 H new ATOM 0 HZ3 TRP A 57 2.058 -3.529 -8.239 1.00 1.11 H new ATOM 0 HH2 TRP A 57 0.459 -5.404 -8.520 1.00 1.20 H new ATOM 930 N VAL A 58 1.620 -2.554 -3.574 1.00 0.97 N ATOM 931 CA VAL A 58 0.818 -1.672 -4.413 1.00 0.87 C ATOM 932 C VAL A 58 0.671 -0.322 -3.720 1.00 0.89 C ATOM 933 O VAL A 58 0.833 0.729 -4.336 1.00 0.88 O ATOM 934 CB VAL A 58 -0.576 -2.264 -4.669 1.00 0.86 C ATOM 935 CG1 VAL A 58 -1.396 -1.307 -5.543 1.00 0.81 C ATOM 936 CG2 VAL A 58 -0.437 -3.609 -5.387 1.00 0.93 C ATOM 0 H VAL A 58 1.099 -3.296 -3.107 1.00 0.97 H new ATOM 0 HA VAL A 58 1.322 -1.555 -5.372 1.00 0.87 H new ATOM 0 HB VAL A 58 -1.083 -2.407 -3.715 1.00 0.86 H new ATOM 0 HG11 VAL A 58 -2.384 -1.733 -5.721 1.00 0.81 H new ATOM 0 HG12 VAL A 58 -1.500 -0.349 -5.034 1.00 0.81 H new ATOM 0 HG13 VAL A 58 -0.888 -1.159 -6.496 1.00 0.81 H new ATOM 0 HG21 VAL A 58 -1.427 -4.029 -5.568 1.00 0.93 H new ATOM 0 HG22 VAL A 58 0.075 -3.463 -6.338 1.00 0.93 H new ATOM 0 HG23 VAL A 58 0.140 -4.295 -4.766 1.00 0.93 H new ATOM 946 N GLN A 59 0.367 -0.371 -2.425 1.00 0.99 N ATOM 947 CA GLN A 59 0.204 0.853 -1.644 1.00 1.08 C ATOM 948 C GLN A 59 1.502 1.644 -1.655 1.00 1.13 C ATOM 949 O GLN A 59 1.518 2.844 -1.929 1.00 1.21 O ATOM 950 CB GLN A 59 -0.180 0.529 -0.199 1.00 1.22 C ATOM 951 CG GLN A 59 -1.003 1.680 0.382 1.00 1.67 C ATOM 952 CD GLN A 59 -0.069 2.795 0.838 1.00 2.01 C ATOM 953 OE1 GLN A 59 0.243 3.706 0.069 1.00 2.67 O ATOM 954 NE2 GLN A 59 0.403 2.780 2.054 1.00 2.31 N ATOM 0 H GLN A 59 0.230 -1.234 -1.899 1.00 0.99 H new ATOM 0 HA GLN A 59 -0.594 1.444 -2.094 1.00 1.08 H new ATOM 0 HB2 GLN A 59 -0.754 -0.397 -0.163 1.00 1.22 H new ATOM 0 HB3 GLN A 59 0.717 0.371 0.400 1.00 1.22 H new ATOM 0 HG2 GLN A 59 -1.699 2.058 -0.367 1.00 1.67 H new ATOM 0 HG3 GLN A 59 -1.601 1.326 1.222 1.00 1.67 H new ATOM 0 HE21 GLN A 59 0.146 2.027 2.692 1.00 2.31 H new ATOM 0 HE22 GLN A 59 1.029 3.522 2.367 1.00 2.31 H new ATOM 963 N ASP A 60 2.595 0.948 -1.379 1.00 1.13 N ATOM 964 CA ASP A 60 3.903 1.585 -1.391 1.00 1.20 C ATOM 965 C ASP A 60 4.235 2.027 -2.814 1.00 1.12 C ATOM 966 O ASP A 60 4.900 3.039 -3.030 1.00 1.20 O ATOM 967 CB ASP A 60 4.980 0.613 -0.895 1.00 1.26 C ATOM 968 CG ASP A 60 5.974 1.355 -0.005 1.00 1.41 C ATOM 969 OD1 ASP A 60 5.563 1.826 1.042 1.00 1.87 O ATOM 970 OD2 ASP A 60 7.130 1.441 -0.386 1.00 1.75 O ATOM 0 H ASP A 60 2.603 -0.045 -1.147 1.00 1.13 H new ATOM 0 HA ASP A 60 3.880 2.449 -0.728 1.00 1.20 H new ATOM 0 HB2 ASP A 60 4.518 -0.203 -0.339 1.00 1.26 H new ATOM 0 HB3 ASP A 60 5.499 0.167 -1.743 1.00 1.26 H new ATOM 975 N SER A 61 3.749 1.251 -3.784 1.00 1.01 N ATOM 976 CA SER A 61 3.980 1.560 -5.189 1.00 0.96 C ATOM 977 C SER A 61 3.285 2.861 -5.569 1.00 0.98 C ATOM 978 O SER A 61 3.908 3.780 -6.100 1.00 1.05 O ATOM 979 CB SER A 61 3.449 0.434 -6.078 1.00 0.90 C ATOM 980 OG SER A 61 4.437 -0.582 -6.189 1.00 0.96 O ATOM 0 H SER A 61 3.196 0.409 -3.620 1.00 1.01 H new ATOM 0 HA SER A 61 5.055 1.665 -5.338 1.00 0.96 H new ATOM 0 HB2 SER A 61 2.533 0.022 -5.655 1.00 0.90 H new ATOM 0 HB3 SER A 61 3.197 0.822 -7.065 1.00 0.90 H new ATOM 0 HG SER A 61 4.247 -1.295 -5.544 1.00 0.96 H new ATOM 986 N MET A 62 1.983 2.932 -5.296 1.00 0.97 N ATOM 987 CA MET A 62 1.221 4.134 -5.625 1.00 1.03 C ATOM 988 C MET A 62 1.754 5.338 -4.853 1.00 1.17 C ATOM 989 O MET A 62 1.820 6.449 -5.380 1.00 1.25 O ATOM 990 CB MET A 62 -0.269 3.945 -5.312 1.00 1.03 C ATOM 991 CG MET A 62 -0.456 3.607 -3.831 1.00 1.58 C ATOM 992 SD MET A 62 -2.221 3.419 -3.476 1.00 1.92 S ATOM 993 CE MET A 62 -2.544 5.140 -3.018 1.00 1.85 C ATOM 0 H MET A 62 1.443 2.187 -4.856 1.00 0.97 H new ATOM 0 HA MET A 62 1.336 4.314 -6.694 1.00 1.03 H new ATOM 0 HB2 MET A 62 -0.818 4.854 -5.558 1.00 1.03 H new ATOM 0 HB3 MET A 62 -0.680 3.147 -5.930 1.00 1.03 H new ATOM 0 HG2 MET A 62 0.075 2.687 -3.587 1.00 1.58 H new ATOM 0 HG3 MET A 62 -0.031 4.395 -3.210 1.00 1.58 H new ATOM 0 HE1 MET A 62 -3.596 5.255 -2.756 1.00 1.85 H new ATOM 0 HE2 MET A 62 -1.925 5.411 -2.163 1.00 1.85 H new ATOM 0 HE3 MET A 62 -2.306 5.791 -3.859 1.00 1.85 H new ATOM 1003 N LYS A 63 2.143 5.107 -3.602 1.00 1.24 N ATOM 1004 CA LYS A 63 2.678 6.183 -2.777 1.00 1.40 C ATOM 1005 C LYS A 63 4.075 6.556 -3.256 1.00 1.44 C ATOM 1006 O LYS A 63 4.469 7.721 -3.237 1.00 1.58 O ATOM 1007 CB LYS A 63 2.748 5.756 -1.310 1.00 1.47 C ATOM 1008 CG LYS A 63 2.774 7.000 -0.418 1.00 1.72 C ATOM 1009 CD LYS A 63 2.953 6.579 1.043 1.00 1.92 C ATOM 1010 CE LYS A 63 4.437 6.628 1.412 1.00 2.24 C ATOM 1011 NZ LYS A 63 4.821 8.031 1.741 1.00 2.73 N ATOM 0 H LYS A 63 2.099 4.197 -3.143 1.00 1.24 H new ATOM 0 HA LYS A 63 2.014 7.043 -2.865 1.00 1.40 H new ATOM 0 HB2 LYS A 63 1.889 5.134 -1.060 1.00 1.47 H new ATOM 0 HB3 LYS A 63 3.639 5.153 -1.138 1.00 1.47 H new ATOM 0 HG2 LYS A 63 3.588 7.659 -0.720 1.00 1.72 H new ATOM 0 HG3 LYS A 63 1.848 7.563 -0.534 1.00 1.72 H new ATOM 0 HD2 LYS A 63 2.383 7.241 1.695 1.00 1.92 H new ATOM 0 HD3 LYS A 63 2.564 5.572 1.192 1.00 1.92 H new ATOM 0 HE2 LYS A 63 4.633 5.977 2.264 1.00 2.24 H new ATOM 0 HE3 LYS A 63 5.041 6.259 0.583 1.00 2.24 H new ATOM 0 HZ1 LYS A 63 5.830 8.065 1.992 1.00 2.73 H new ATOM 0 HZ2 LYS A 63 4.649 8.641 0.916 1.00 2.73 H new ATOM 0 HZ3 LYS A 63 4.253 8.367 2.545 1.00 2.73 H new ATOM 1025 N TYR A 64 4.815 5.542 -3.694 1.00 1.34 N ATOM 1026 CA TYR A 64 6.168 5.748 -4.190 1.00 1.39 C ATOM 1027 C TYR A 64 6.126 6.569 -5.477 1.00 1.43 C ATOM 1028 O TYR A 64 6.869 7.534 -5.638 1.00 1.56 O ATOM 1029 CB TYR A 64 6.841 4.382 -4.439 1.00 1.30 C ATOM 1030 CG TYR A 64 8.158 4.540 -5.171 1.00 1.35 C ATOM 1031 CD1 TYR A 64 9.261 5.117 -4.529 1.00 1.54 C ATOM 1032 CD2 TYR A 64 8.268 4.108 -6.497 1.00 1.43 C ATOM 1033 CE1 TYR A 64 10.472 5.258 -5.215 1.00 1.59 C ATOM 1034 CE2 TYR A 64 9.478 4.249 -7.183 1.00 1.50 C ATOM 1035 CZ TYR A 64 10.582 4.825 -6.542 1.00 1.48 C ATOM 1036 OH TYR A 64 11.777 4.965 -7.219 1.00 1.57 O ATOM 0 H TYR A 64 4.500 4.572 -3.715 1.00 1.34 H new ATOM 0 HA TYR A 64 6.750 6.295 -3.448 1.00 1.39 H new ATOM 0 HB2 TYR A 64 7.010 3.879 -3.487 1.00 1.30 H new ATOM 0 HB3 TYR A 64 6.173 3.746 -5.021 1.00 1.30 H new ATOM 0 HD1 TYR A 64 9.177 5.453 -3.506 1.00 1.54 H new ATOM 0 HD2 TYR A 64 7.416 3.665 -6.992 1.00 1.43 H new ATOM 0 HE1 TYR A 64 11.323 5.702 -4.720 1.00 1.59 H new ATOM 0 HE2 TYR A 64 9.561 3.914 -8.206 1.00 1.50 H new ATOM 0 HH TYR A 64 11.681 4.613 -8.128 1.00 1.57 H new ATOM 1046 N LEU A 65 5.248 6.177 -6.387 1.00 1.34 N ATOM 1047 CA LEU A 65 5.120 6.891 -7.650 1.00 1.41 C ATOM 1048 C LEU A 65 4.617 8.303 -7.400 1.00 1.53 C ATOM 1049 O LEU A 65 5.045 9.262 -8.042 1.00 1.67 O ATOM 1050 CB LEU A 65 4.144 6.165 -8.571 1.00 1.32 C ATOM 1051 CG LEU A 65 4.819 4.913 -9.124 1.00 1.27 C ATOM 1052 CD1 LEU A 65 3.799 4.085 -9.900 1.00 1.21 C ATOM 1053 CD2 LEU A 65 5.960 5.325 -10.054 1.00 1.41 C ATOM 0 H LEU A 65 4.621 5.380 -6.279 1.00 1.34 H new ATOM 0 HA LEU A 65 6.100 6.932 -8.125 1.00 1.41 H new ATOM 0 HB2 LEU A 65 3.241 5.895 -8.024 1.00 1.32 H new ATOM 0 HB3 LEU A 65 3.839 6.820 -9.387 1.00 1.32 H new ATOM 0 HG LEU A 65 5.216 4.317 -8.302 1.00 1.27 H new ATOM 0 HD11 LEU A 65 4.281 3.191 -10.295 1.00 1.21 H new ATOM 0 HD12 LEU A 65 2.985 3.795 -9.236 1.00 1.21 H new ATOM 0 HD13 LEU A 65 3.401 4.677 -10.724 1.00 1.21 H new ATOM 0 HD21 LEU A 65 6.445 4.434 -10.452 1.00 1.41 H new ATOM 0 HD22 LEU A 65 5.562 5.919 -10.877 1.00 1.41 H new ATOM 0 HD23 LEU A 65 6.687 5.916 -9.498 1.00 1.41 H new ATOM 1065 N ASP A 66 3.701 8.409 -6.448 1.00 1.50 N ATOM 1066 CA ASP A 66 3.122 9.700 -6.090 1.00 1.63 C ATOM 1067 C ASP A 66 4.201 10.668 -5.612 1.00 1.79 C ATOM 1068 O ASP A 66 4.238 11.827 -6.026 1.00 1.95 O ATOM 1069 CB ASP A 66 2.080 9.530 -4.984 1.00 1.59 C ATOM 1070 CG ASP A 66 0.717 9.249 -5.607 1.00 1.51 C ATOM 1071 OD1 ASP A 66 0.315 10.011 -6.472 1.00 1.88 O ATOM 1072 OD2 ASP A 66 0.095 8.278 -5.210 1.00 1.79 O ATOM 0 H ASP A 66 3.342 7.620 -5.910 1.00 1.50 H new ATOM 0 HA ASP A 66 2.646 10.108 -6.982 1.00 1.63 H new ATOM 0 HB2 ASP A 66 2.366 8.711 -4.324 1.00 1.59 H new ATOM 0 HB3 ASP A 66 2.033 10.431 -4.372 1.00 1.59 H new ATOM 1077 N GLN A 67 5.072 10.190 -4.727 1.00 1.77 N ATOM 1078 CA GLN A 67 6.136 11.038 -4.197 1.00 1.93 C ATOM 1079 C GLN A 67 7.325 11.098 -5.158 1.00 1.94 C ATOM 1080 O GLN A 67 8.047 12.094 -5.209 1.00 1.94 O ATOM 1081 CB GLN A 67 6.607 10.543 -2.820 1.00 1.99 C ATOM 1082 CG GLN A 67 7.193 9.131 -2.926 1.00 2.39 C ATOM 1083 CD GLN A 67 8.678 9.217 -3.261 1.00 2.65 C ATOM 1084 OE1 GLN A 67 9.459 9.963 -2.527 1.00 3.11 O flip ATOM 1085 NE2 GLN A 67 9.144 8.592 -4.213 1.00 3.00 N flip ATOM 0 H GLN A 67 5.064 9.236 -4.366 1.00 1.77 H new ATOM 0 HA GLN A 67 5.724 12.041 -4.086 1.00 1.93 H new ATOM 0 HB2 GLN A 67 7.357 11.225 -2.420 1.00 1.99 H new ATOM 0 HB3 GLN A 67 5.770 10.544 -2.121 1.00 1.99 H new ATOM 0 HG2 GLN A 67 7.052 8.597 -1.987 1.00 2.39 H new ATOM 0 HG3 GLN A 67 6.668 8.566 -3.696 1.00 2.39 H new ATOM 0 HE21 GLN A 67 8.535 8.009 -4.787 1.00 3.00 H new ATOM 0 HE22 GLN A 67 10.139 8.657 -4.428 1.00 3.00 H new