USER MOD reduce.3.24.130724 H: found=0, std=0, add=485, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 486 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 46 ASN : amide:sc= 0.399 K(o=0.94,f=-2.7!) USER MOD Set 1.2: A 49 ASN : amide:sc= 0.543 K(o=0.94,f=-4.1!) USER MOD Single : A 6 MET CE :methyl -175:sc= -0.25 (180deg=-0.414) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -169:sc= -0.0258 (180deg=-0.106) USER MOD Single : A 18 LYS NZ :NH3+ -176:sc= 2.18 (180deg=2.04) USER MOD Single : A 21 GLN : amide:sc= 0.964 K(o=0.96,f=-5.4!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 176:sc= 0 (180deg=-0.0362) USER MOD Single : A 31 SER OG : rot 180:sc= 0.78 USER MOD Single : A 32 ASN : amide:sc= -0.0911 X(o=-0.091,f=-0.27) USER MOD Single : A 36 SER OG : rot 170:sc= 1.27 USER MOD Single : A 37 GLN : amide:sc= -1.08 K(o=-1.1,f=-4.8!) USER MOD Single : A 41 SER OG : rot 59:sc= 0.771 USER MOD Single : A 43 THR OG1 : rot 130:sc= -0.13 USER MOD Single : A 54 SER OG : rot 37:sc= 1.23 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= 0.184 K(o=0.18,f=-1.8) USER MOD Single : A 59 CYS SG : rot 58:sc= 0.394 USER MOD Single : A 60 SER OG : rot 133:sc= 1.14 USER MOD Single : A 63 TYR OH : rot 180:sc= 0.986 USER MOD ----------------------------------------------------------------- ATOM 81 N MET A 6 7.949 0.381 3.533 1.00 1.58 N ATOM 82 CA MET A 6 6.891 0.355 2.538 1.00 1.42 C ATOM 83 C MET A 6 5.834 1.423 2.848 1.00 1.19 C ATOM 84 O MET A 6 5.352 2.110 1.948 1.00 1.11 O ATOM 85 CB MET A 6 6.297 -1.057 2.544 1.00 1.58 C ATOM 86 CG MET A 6 5.646 -1.404 1.207 1.00 2.14 C ATOM 87 SD MET A 6 4.867 -3.034 1.137 1.00 2.74 S ATOM 88 CE MET A 6 6.240 -4.114 1.610 1.00 1.93 C ATOM 0 HA MET A 6 7.279 0.586 1.546 1.00 1.42 H new ATOM 0 HB2 MET A 6 7.082 -1.781 2.765 1.00 1.58 H new ATOM 0 HB3 MET A 6 5.557 -1.137 3.340 1.00 1.58 H new ATOM 0 HG2 MET A 6 4.894 -0.648 0.979 1.00 2.14 H new ATOM 0 HG3 MET A 6 6.403 -1.346 0.425 1.00 2.14 H new ATOM 0 HE1 MET A 6 5.930 -5.155 1.524 1.00 1.93 H new ATOM 0 HE2 MET A 6 7.089 -3.932 0.951 1.00 1.93 H new ATOM 0 HE3 MET A 6 6.529 -3.906 2.640 1.00 1.93 H new ATOM 98 N GLY A 7 5.516 1.593 4.136 1.00 1.25 N ATOM 99 CA GLY A 7 4.602 2.608 4.641 1.00 1.24 C ATOM 100 C GLY A 7 4.872 4.002 4.070 1.00 1.14 C ATOM 101 O GLY A 7 3.930 4.743 3.779 1.00 1.12 O ATOM 0 H GLY A 7 5.903 1.006 4.875 1.00 1.25 H new ATOM 0 HA2 GLY A 7 3.579 2.317 4.403 1.00 1.24 H new ATOM 0 HA3 GLY A 7 4.677 2.647 5.728 1.00 1.24 H new ATOM 105 N GLU A 8 6.146 4.361 3.878 1.00 1.26 N ATOM 106 CA GLU A 8 6.515 5.639 3.286 1.00 1.35 C ATOM 107 C GLU A 8 5.948 5.735 1.870 1.00 1.08 C ATOM 108 O GLU A 8 5.418 6.769 1.463 1.00 1.05 O ATOM 109 CB GLU A 8 8.045 5.776 3.254 1.00 1.96 C ATOM 110 CG GLU A 8 8.706 5.594 4.629 1.00 2.45 C ATOM 111 CD GLU A 8 10.225 5.585 4.514 1.00 3.95 C ATOM 112 OE1 GLU A 8 10.729 4.702 3.782 1.00 5.13 O ATOM 113 OE2 GLU A 8 10.861 6.438 5.162 1.00 4.68 O ATOM 0 H GLU A 8 6.941 3.774 4.129 1.00 1.26 H new ATOM 0 HA GLU A 8 6.101 6.448 3.888 1.00 1.35 H new ATOM 0 HB2 GLU A 8 8.453 5.039 2.563 1.00 1.96 H new ATOM 0 HB3 GLU A 8 8.306 6.759 2.862 1.00 1.96 H new ATOM 0 HG2 GLU A 8 8.394 6.399 5.295 1.00 2.45 H new ATOM 0 HG3 GLU A 8 8.367 4.660 5.077 1.00 2.45 H new ATOM 120 N ARG A 9 6.040 4.642 1.113 1.00 1.17 N ATOM 121 CA ARG A 9 5.514 4.602 -0.235 1.00 1.36 C ATOM 122 C ARG A 9 3.998 4.558 -0.219 1.00 1.19 C ATOM 123 O ARG A 9 3.381 5.222 -1.044 1.00 1.43 O ATOM 124 CB ARG A 9 6.067 3.425 -1.024 1.00 1.84 C ATOM 125 CG ARG A 9 7.582 3.541 -1.181 1.00 2.00 C ATOM 126 CD ARG A 9 8.340 2.514 -0.339 1.00 1.64 C ATOM 127 NE ARG A 9 9.759 2.771 -0.530 1.00 2.55 N ATOM 128 CZ ARG A 9 10.617 3.311 0.352 1.00 3.65 C ATOM 129 NH1 ARG A 9 10.379 3.280 1.662 1.00 3.92 N ATOM 130 NH2 ARG A 9 11.709 3.907 -0.116 1.00 5.07 N ATOM 0 H ARG A 9 6.477 3.773 1.420 1.00 1.17 H new ATOM 0 HA ARG A 9 5.835 5.516 -0.734 1.00 1.36 H new ATOM 0 HB2 ARG A 9 5.820 2.493 -0.516 1.00 1.84 H new ATOM 0 HB3 ARG A 9 5.597 3.387 -2.007 1.00 1.84 H new ATOM 0 HG2 ARG A 9 7.846 3.411 -2.231 1.00 2.00 H new ATOM 0 HG3 ARG A 9 7.898 4.544 -0.895 1.00 2.00 H new ATOM 0 HD2 ARG A 9 8.070 2.603 0.713 1.00 1.64 H new ATOM 0 HD3 ARG A 9 8.087 1.500 -0.648 1.00 1.64 H new ATOM 0 HE ARG A 9 10.147 2.512 -1.437 1.00 2.55 H new ATOM 0 HH11 ARG A 9 9.530 2.839 2.016 1.00 3.92 H new ATOM 0 HH12 ARG A 9 11.046 3.697 2.312 1.00 3.92 H new ATOM 0 HH21 ARG A 9 11.878 3.946 -1.121 1.00 5.07 H new ATOM 0 HH22 ARG A 9 12.378 4.326 0.530 1.00 5.07 H new ATOM 144 N ILE A 10 3.388 3.807 0.704 1.00 0.97 N ATOM 145 CA ILE A 10 1.938 3.860 0.867 1.00 1.12 C ATOM 146 C ILE A 10 1.527 5.327 1.036 1.00 1.09 C ATOM 147 O ILE A 10 0.666 5.813 0.305 1.00 1.30 O ATOM 148 CB ILE A 10 1.449 2.952 2.016 1.00 1.21 C ATOM 149 CG1 ILE A 10 1.811 1.484 1.714 1.00 1.27 C ATOM 150 CG2 ILE A 10 -0.073 3.098 2.193 1.00 1.49 C ATOM 151 CD1 ILE A 10 1.393 0.500 2.812 1.00 1.86 C ATOM 0 H ILE A 10 3.868 3.168 1.337 1.00 0.97 H new ATOM 0 HA ILE A 10 1.449 3.462 -0.022 1.00 1.12 H new ATOM 0 HB ILE A 10 1.940 3.254 2.941 1.00 1.21 H new ATOM 0 HG12 ILE A 10 1.338 1.189 0.777 1.00 1.27 H new ATOM 0 HG13 ILE A 10 2.888 1.410 1.565 1.00 1.27 H new ATOM 0 HG21 ILE A 10 -0.408 2.454 3.006 1.00 1.49 H new ATOM 0 HG22 ILE A 10 -0.314 4.135 2.429 1.00 1.49 H new ATOM 0 HG23 ILE A 10 -0.576 2.809 1.270 1.00 1.49 H new ATOM 0 HD11 ILE A 10 1.683 -0.511 2.524 1.00 1.86 H new ATOM 0 HD12 ILE A 10 1.886 0.767 3.747 1.00 1.86 H new ATOM 0 HD13 ILE A 10 0.312 0.543 2.947 1.00 1.86 H new ATOM 163 N ARG A 11 2.177 6.051 1.953 1.00 0.97 N ATOM 164 CA ARG A 11 1.929 7.471 2.161 1.00 1.12 C ATOM 165 C ARG A 11 2.070 8.243 0.840 1.00 0.97 C ATOM 166 O ARG A 11 1.122 8.889 0.388 1.00 0.99 O ATOM 167 CB ARG A 11 2.884 7.994 3.247 1.00 1.40 C ATOM 168 CG ARG A 11 2.474 9.353 3.836 1.00 1.73 C ATOM 169 CD ARG A 11 2.382 9.336 5.373 1.00 1.79 C ATOM 170 NE ARG A 11 1.015 9.055 5.848 1.00 2.36 N ATOM 171 CZ ARG A 11 0.431 7.853 5.986 1.00 3.18 C ATOM 172 NH1 ARG A 11 1.103 6.715 5.810 1.00 3.36 N ATOM 173 NH2 ARG A 11 -0.864 7.768 6.293 1.00 4.69 N ATOM 0 H ARG A 11 2.890 5.663 2.570 1.00 0.97 H new ATOM 0 HA ARG A 11 0.906 7.624 2.504 1.00 1.12 H new ATOM 0 HB2 ARG A 11 2.938 7.262 4.052 1.00 1.40 H new ATOM 0 HB3 ARG A 11 3.886 8.079 2.826 1.00 1.40 H new ATOM 0 HG2 ARG A 11 3.196 10.109 3.529 1.00 1.73 H new ATOM 0 HG3 ARG A 11 1.509 9.647 3.422 1.00 1.73 H new ATOM 0 HD2 ARG A 11 3.064 8.582 5.767 1.00 1.79 H new ATOM 0 HD3 ARG A 11 2.710 10.299 5.765 1.00 1.79 H new ATOM 0 HE ARG A 11 0.448 9.865 6.100 1.00 2.36 H new ATOM 0 HH11 ARG A 11 2.092 6.740 5.563 1.00 3.36 H new ATOM 0 HH12 ARG A 11 0.628 5.819 5.923 1.00 3.36 H new ATOM 0 HH21 ARG A 11 -1.414 8.617 6.424 1.00 4.69 H new ATOM 0 HH22 ARG A 11 -1.305 6.854 6.397 1.00 4.69 H new ATOM 187 N ALA A 12 3.258 8.175 0.229 1.00 0.97 N ATOM 188 CA ALA A 12 3.607 8.917 -0.976 1.00 1.07 C ATOM 189 C ALA A 12 2.616 8.659 -2.113 1.00 1.00 C ATOM 190 O ALA A 12 2.010 9.594 -2.638 1.00 1.13 O ATOM 191 CB ALA A 12 5.037 8.572 -1.401 1.00 1.23 C ATOM 0 H ALA A 12 4.018 7.587 0.571 1.00 0.97 H new ATOM 0 HA ALA A 12 3.552 9.981 -0.747 1.00 1.07 H new ATOM 0 HB1 ALA A 12 5.293 9.129 -2.302 1.00 1.23 H new ATOM 0 HB2 ALA A 12 5.728 8.838 -0.601 1.00 1.23 H new ATOM 0 HB3 ALA A 12 5.109 7.503 -1.603 1.00 1.23 H new ATOM 197 N ARG A 13 2.466 7.391 -2.493 1.00 0.88 N ATOM 198 CA ARG A 13 1.560 6.944 -3.536 1.00 0.93 C ATOM 199 C ARG A 13 0.135 7.406 -3.230 1.00 0.89 C ATOM 200 O ARG A 13 -0.531 7.960 -4.103 1.00 0.99 O ATOM 201 CB ARG A 13 1.594 5.416 -3.647 1.00 1.16 C ATOM 202 CG ARG A 13 2.915 4.817 -4.147 1.00 1.57 C ATOM 203 CD ARG A 13 3.065 4.973 -5.665 1.00 1.43 C ATOM 204 NE ARG A 13 4.131 5.930 -5.974 1.00 1.49 N ATOM 205 CZ ARG A 13 5.403 5.637 -6.297 1.00 2.76 C ATOM 206 NH1 ARG A 13 5.791 4.371 -6.475 1.00 3.28 N ATOM 207 NH2 ARG A 13 6.292 6.627 -6.434 1.00 4.19 N ATOM 0 H ARG A 13 2.990 6.627 -2.067 1.00 0.88 H new ATOM 0 HA ARG A 13 1.880 7.378 -4.483 1.00 0.93 H new ATOM 0 HB2 ARG A 13 1.372 4.993 -2.667 1.00 1.16 H new ATOM 0 HB3 ARG A 13 0.795 5.101 -4.319 1.00 1.16 H new ATOM 0 HG2 ARG A 13 3.750 5.306 -3.646 1.00 1.57 H new ATOM 0 HG3 ARG A 13 2.959 3.760 -3.883 1.00 1.57 H new ATOM 0 HD2 ARG A 13 3.292 4.007 -6.116 1.00 1.43 H new ATOM 0 HD3 ARG A 13 2.124 5.314 -6.097 1.00 1.43 H new ATOM 0 HE ARG A 13 3.883 6.919 -5.941 1.00 1.49 H new ATOM 0 HH11 ARG A 13 5.119 3.612 -6.366 1.00 3.28 H new ATOM 0 HH12 ARG A 13 6.759 4.164 -6.720 1.00 3.28 H new ATOM 0 HH21 ARG A 13 6.003 7.595 -6.294 1.00 4.19 H new ATOM 0 HH22 ARG A 13 7.259 6.414 -6.679 1.00 4.19 H new ATOM 221 N ARG A 14 -0.345 7.182 -2.003 1.00 0.86 N ATOM 222 CA ARG A 14 -1.712 7.538 -1.663 1.00 0.91 C ATOM 223 C ARG A 14 -1.937 9.038 -1.872 1.00 0.91 C ATOM 224 O ARG A 14 -2.909 9.425 -2.524 1.00 0.91 O ATOM 225 CB ARG A 14 -2.052 7.093 -0.235 1.00 1.04 C ATOM 226 CG ARG A 14 -3.570 7.034 -0.050 1.00 1.04 C ATOM 227 CD ARG A 14 -4.010 6.998 1.417 1.00 1.40 C ATOM 228 NE ARG A 14 -3.114 6.176 2.248 1.00 1.25 N ATOM 229 CZ ARG A 14 -3.511 5.125 2.976 1.00 2.30 C ATOM 230 NH1 ARG A 14 -4.636 4.490 2.657 1.00 3.55 N ATOM 231 NH2 ARG A 14 -2.804 4.738 4.033 1.00 3.01 N ATOM 0 H ARG A 14 0.190 6.761 -1.243 1.00 0.86 H new ATOM 0 HA ARG A 14 -2.393 7.009 -2.330 1.00 0.91 H new ATOM 0 HB2 ARG A 14 -1.615 6.114 -0.037 1.00 1.04 H new ATOM 0 HB3 ARG A 14 -1.617 7.787 0.484 1.00 1.04 H new ATOM 0 HG2 ARG A 14 -4.020 7.901 -0.534 1.00 1.04 H new ATOM 0 HG3 ARG A 14 -3.955 6.150 -0.558 1.00 1.04 H new ATOM 0 HD2 ARG A 14 -4.037 8.014 1.811 1.00 1.40 H new ATOM 0 HD3 ARG A 14 -5.024 6.604 1.480 1.00 1.40 H new ATOM 0 HE ARG A 14 -2.125 6.424 2.270 1.00 1.25 H new ATOM 0 HH11 ARG A 14 -5.191 4.805 1.861 1.00 3.55 H new ATOM 0 HH12 ARG A 14 -4.943 3.689 3.208 1.00 3.55 H new ATOM 0 HH21 ARG A 14 -1.956 5.242 4.292 1.00 3.01 H new ATOM 0 HH22 ARG A 14 -3.110 3.937 4.585 1.00 3.01 H new ATOM 245 N LYS A 15 -1.043 9.887 -1.345 1.00 0.98 N ATOM 246 CA LYS A 15 -1.211 11.332 -1.475 1.00 1.09 C ATOM 247 C LYS A 15 -1.018 11.811 -2.914 1.00 1.09 C ATOM 248 O LYS A 15 -1.710 12.724 -3.365 1.00 1.20 O ATOM 249 CB LYS A 15 -0.352 12.110 -0.471 1.00 1.30 C ATOM 250 CG LYS A 15 1.168 12.094 -0.684 1.00 1.73 C ATOM 251 CD LYS A 15 1.823 12.942 0.421 1.00 2.00 C ATOM 252 CE LYS A 15 3.358 12.874 0.450 1.00 3.50 C ATOM 253 NZ LYS A 15 3.984 13.388 -0.786 1.00 4.60 N ATOM 0 H LYS A 15 -0.209 9.599 -0.833 1.00 0.98 H new ATOM 0 HA LYS A 15 -2.248 11.550 -1.220 1.00 1.09 H new ATOM 0 HB2 LYS A 15 -0.683 13.149 -0.478 1.00 1.30 H new ATOM 0 HB3 LYS A 15 -0.557 11.717 0.525 1.00 1.30 H new ATOM 0 HG2 LYS A 15 1.545 11.072 -0.651 1.00 1.73 H new ATOM 0 HG3 LYS A 15 1.417 12.494 -1.667 1.00 1.73 H new ATOM 0 HD2 LYS A 15 1.520 13.981 0.292 1.00 2.00 H new ATOM 0 HD3 LYS A 15 1.439 12.616 1.388 1.00 2.00 H new ATOM 0 HE2 LYS A 15 3.725 13.447 1.302 1.00 3.50 H new ATOM 0 HE3 LYS A 15 3.667 11.840 0.604 1.00 3.50 H new ATOM 0 HZ1 LYS A 15 5.019 13.316 -0.707 1.00 4.60 H new ATOM 0 HZ2 LYS A 15 3.659 12.827 -1.599 1.00 4.60 H new ATOM 0 HZ3 LYS A 15 3.715 14.383 -0.923 1.00 4.60 H new ATOM 267 N LYS A 16 -0.086 11.201 -3.651 1.00 1.04 N ATOM 268 CA LYS A 16 0.037 11.389 -5.096 1.00 1.11 C ATOM 269 C LYS A 16 -1.332 11.177 -5.751 1.00 1.06 C ATOM 270 O LYS A 16 -1.859 12.086 -6.397 1.00 1.17 O ATOM 271 CB LYS A 16 1.113 10.443 -5.666 1.00 1.24 C ATOM 272 CG LYS A 16 1.088 10.270 -7.198 1.00 2.19 C ATOM 273 CD LYS A 16 2.185 9.280 -7.626 1.00 2.95 C ATOM 274 CE LYS A 16 2.127 8.902 -9.117 1.00 4.47 C ATOM 275 NZ LYS A 16 1.040 7.949 -9.438 1.00 6.24 N ATOM 0 H LYS A 16 0.606 10.561 -3.260 1.00 1.04 H new ATOM 0 HA LYS A 16 0.360 12.406 -5.317 1.00 1.11 H new ATOM 0 HB2 LYS A 16 2.094 10.817 -5.374 1.00 1.24 H new ATOM 0 HB3 LYS A 16 0.995 9.463 -5.203 1.00 1.24 H new ATOM 0 HG2 LYS A 16 0.111 9.906 -7.517 1.00 2.19 H new ATOM 0 HG3 LYS A 16 1.243 11.233 -7.685 1.00 2.19 H new ATOM 0 HD2 LYS A 16 3.160 9.715 -7.408 1.00 2.95 H new ATOM 0 HD3 LYS A 16 2.099 8.374 -7.026 1.00 2.95 H new ATOM 0 HE2 LYS A 16 1.994 9.807 -9.709 1.00 4.47 H new ATOM 0 HE3 LYS A 16 3.082 8.466 -9.412 1.00 4.47 H new ATOM 0 HZ1 LYS A 16 1.166 7.592 -10.407 1.00 6.24 H new ATOM 0 HZ2 LYS A 16 1.067 7.153 -8.769 1.00 6.24 H new ATOM 0 HZ3 LYS A 16 0.122 8.432 -9.364 1.00 6.24 H new ATOM 289 N LEU A 17 -1.899 9.986 -5.566 1.00 0.94 N ATOM 290 CA LEU A 17 -3.097 9.524 -6.256 1.00 0.93 C ATOM 291 C LEU A 17 -4.370 10.137 -5.662 1.00 1.00 C ATOM 292 O LEU A 17 -5.429 10.075 -6.279 1.00 1.23 O ATOM 293 CB LEU A 17 -3.135 7.992 -6.198 1.00 0.86 C ATOM 294 CG LEU A 17 -1.975 7.330 -6.962 1.00 0.92 C ATOM 295 CD1 LEU A 17 -1.831 5.867 -6.537 1.00 0.98 C ATOM 296 CD2 LEU A 17 -2.214 7.389 -8.475 1.00 1.20 C ATOM 0 H LEU A 17 -1.525 9.298 -4.913 1.00 0.94 H new ATOM 0 HA LEU A 17 -3.058 9.850 -7.295 1.00 0.93 H new ATOM 0 HB2 LEU A 17 -3.105 7.673 -5.156 1.00 0.86 H new ATOM 0 HB3 LEU A 17 -4.081 7.642 -6.611 1.00 0.86 H new ATOM 0 HG LEU A 17 -1.062 7.876 -6.724 1.00 0.92 H new ATOM 0 HD11 LEU A 17 -1.007 5.409 -7.084 1.00 0.98 H new ATOM 0 HD12 LEU A 17 -1.628 5.817 -5.467 1.00 0.98 H new ATOM 0 HD13 LEU A 17 -2.755 5.332 -6.757 1.00 0.98 H new ATOM 0 HD21 LEU A 17 -1.381 6.915 -8.994 1.00 1.20 H new ATOM 0 HD22 LEU A 17 -3.138 6.865 -8.718 1.00 1.20 H new ATOM 0 HD23 LEU A 17 -2.293 8.429 -8.791 1.00 1.20 H new ATOM 308 N LYS A 18 -4.261 10.738 -4.474 1.00 0.96 N ATOM 309 CA LYS A 18 -5.331 11.397 -3.737 1.00 1.07 C ATOM 310 C LYS A 18 -6.329 10.365 -3.202 1.00 0.89 C ATOM 311 O LYS A 18 -7.529 10.634 -3.113 1.00 0.98 O ATOM 312 CB LYS A 18 -6.036 12.489 -4.564 1.00 1.41 C ATOM 313 CG LYS A 18 -5.073 13.456 -5.260 1.00 1.84 C ATOM 314 CD LYS A 18 -4.442 14.462 -4.291 1.00 1.49 C ATOM 315 CE LYS A 18 -3.361 15.294 -4.993 1.00 2.03 C ATOM 316 NZ LYS A 18 -2.162 14.487 -5.303 1.00 3.22 N ATOM 0 H LYS A 18 -3.371 10.777 -3.977 1.00 0.96 H new ATOM 0 HA LYS A 18 -4.873 11.907 -2.889 1.00 1.07 H new ATOM 0 HB2 LYS A 18 -6.665 12.013 -5.316 1.00 1.41 H new ATOM 0 HB3 LYS A 18 -6.697 13.057 -3.910 1.00 1.41 H new ATOM 0 HG2 LYS A 18 -4.284 12.886 -5.751 1.00 1.84 H new ATOM 0 HG3 LYS A 18 -5.608 13.996 -6.041 1.00 1.84 H new ATOM 0 HD2 LYS A 18 -5.213 15.122 -3.892 1.00 1.49 H new ATOM 0 HD3 LYS A 18 -4.006 13.933 -3.444 1.00 1.49 H new ATOM 0 HE2 LYS A 18 -3.766 15.712 -5.915 1.00 2.03 H new ATOM 0 HE3 LYS A 18 -3.079 16.134 -4.358 1.00 2.03 H new ATOM 0 HZ1 LYS A 18 -1.429 15.099 -5.715 1.00 3.22 H new ATOM 0 HZ2 LYS A 18 -1.800 14.053 -4.430 1.00 3.22 H new ATOM 0 HZ3 LYS A 18 -2.412 13.741 -5.983 1.00 3.22 H new ATOM 330 N ILE A 19 -5.849 9.165 -2.869 1.00 0.76 N ATOM 331 CA ILE A 19 -6.729 8.051 -2.537 1.00 0.71 C ATOM 332 C ILE A 19 -7.148 8.156 -1.065 1.00 0.78 C ATOM 333 O ILE A 19 -6.324 8.398 -0.188 1.00 0.89 O ATOM 334 CB ILE A 19 -6.062 6.711 -2.909 1.00 0.67 C ATOM 335 CG1 ILE A 19 -5.942 6.595 -4.438 1.00 0.77 C ATOM 336 CG2 ILE A 19 -6.879 5.525 -2.387 1.00 0.83 C ATOM 337 CD1 ILE A 19 -5.050 5.426 -4.875 1.00 0.84 C ATOM 0 H ILE A 19 -4.854 8.943 -2.823 1.00 0.76 H new ATOM 0 HA ILE A 19 -7.645 8.095 -3.126 1.00 0.71 H new ATOM 0 HB ILE A 19 -5.074 6.690 -2.450 1.00 0.67 H new ATOM 0 HG12 ILE A 19 -6.936 6.469 -4.868 1.00 0.77 H new ATOM 0 HG13 ILE A 19 -5.537 7.525 -4.838 1.00 0.77 H new ATOM 0 HG21 ILE A 19 -6.386 4.593 -2.664 1.00 0.83 H new ATOM 0 HG22 ILE A 19 -6.956 5.586 -1.301 1.00 0.83 H new ATOM 0 HG23 ILE A 19 -7.877 5.550 -2.824 1.00 0.83 H new ATOM 0 HD11 ILE A 19 -5.002 5.392 -5.963 1.00 0.84 H new ATOM 0 HD12 ILE A 19 -4.047 5.563 -4.471 1.00 0.84 H new ATOM 0 HD13 ILE A 19 -5.467 4.491 -4.501 1.00 0.84 H new ATOM 349 N ARG A 20 -8.441 7.984 -0.785 1.00 0.85 N ATOM 350 CA ARG A 20 -8.960 7.989 0.575 1.00 0.98 C ATOM 351 C ARG A 20 -8.690 6.614 1.198 1.00 0.93 C ATOM 352 O ARG A 20 -8.651 5.618 0.481 1.00 0.75 O ATOM 353 CB ARG A 20 -10.457 8.332 0.557 1.00 1.12 C ATOM 354 CG ARG A 20 -10.745 9.815 0.249 1.00 1.67 C ATOM 355 CD ARG A 20 -10.431 10.282 -1.183 1.00 2.46 C ATOM 356 NE ARG A 20 -11.225 9.551 -2.185 1.00 3.38 N ATOM 357 CZ ARG A 20 -11.059 9.611 -3.519 1.00 4.90 C ATOM 358 NH1 ARG A 20 -9.972 10.175 -4.056 1.00 5.76 N ATOM 359 NH2 ARG A 20 -11.996 9.095 -4.323 1.00 6.21 N ATOM 0 H ARG A 20 -9.155 7.838 -1.499 1.00 0.85 H new ATOM 0 HA ARG A 20 -8.464 8.748 1.180 1.00 0.98 H new ATOM 0 HB2 ARG A 20 -10.955 7.711 -0.188 1.00 1.12 H new ATOM 0 HB3 ARG A 20 -10.891 8.079 1.524 1.00 1.12 H new ATOM 0 HG2 ARG A 20 -11.799 10.009 0.450 1.00 1.67 H new ATOM 0 HG3 ARG A 20 -10.170 10.428 0.944 1.00 1.67 H new ATOM 0 HD2 ARG A 20 -10.632 11.350 -1.269 1.00 2.46 H new ATOM 0 HD3 ARG A 20 -9.370 10.140 -1.387 1.00 2.46 H new ATOM 0 HE ARG A 20 -11.968 8.945 -1.836 1.00 3.38 H new ATOM 0 HH11 ARG A 20 -9.251 10.569 -3.452 1.00 5.76 H new ATOM 0 HH12 ARG A 20 -9.864 10.211 -5.070 1.00 5.76 H new ATOM 0 HH21 ARG A 20 -12.828 8.661 -3.923 1.00 6.21 H new ATOM 0 HH22 ARG A 20 -11.878 9.136 -5.335 1.00 6.21 H new ATOM 373 N GLN A 21 -8.496 6.538 2.520 1.00 1.14 N ATOM 374 CA GLN A 21 -8.080 5.307 3.191 1.00 1.14 C ATOM 375 C GLN A 21 -8.941 4.111 2.766 1.00 0.86 C ATOM 376 O GLN A 21 -8.435 3.110 2.262 1.00 0.79 O ATOM 377 CB GLN A 21 -8.195 5.481 4.719 1.00 1.53 C ATOM 378 CG GLN A 21 -6.946 6.055 5.398 1.00 1.68 C ATOM 379 CD GLN A 21 -5.857 5.002 5.610 1.00 1.47 C ATOM 380 OE1 GLN A 21 -5.827 3.977 4.932 1.00 3.17 O ATOM 381 NE2 GLN A 21 -4.928 5.262 6.522 1.00 0.97 N ATOM 0 H GLN A 21 -8.624 7.329 3.151 1.00 1.14 H new ATOM 0 HA GLN A 21 -7.047 5.111 2.905 1.00 1.14 H new ATOM 0 HB2 GLN A 21 -9.040 6.135 4.933 1.00 1.53 H new ATOM 0 HB3 GLN A 21 -8.420 4.512 5.165 1.00 1.53 H new ATOM 0 HG2 GLN A 21 -6.547 6.868 4.791 1.00 1.68 H new ATOM 0 HG3 GLN A 21 -7.225 6.484 6.361 1.00 1.68 H new ATOM 0 HE21 GLN A 21 -4.978 6.121 7.070 1.00 0.97 H new ATOM 0 HE22 GLN A 21 -4.164 4.603 6.674 1.00 0.97 H new ATOM 390 N ALA A 22 -10.255 4.234 2.971 1.00 0.83 N ATOM 391 CA ALA A 22 -11.219 3.191 2.644 1.00 0.77 C ATOM 392 C ALA A 22 -11.165 2.838 1.158 1.00 0.63 C ATOM 393 O ALA A 22 -11.252 1.666 0.789 1.00 0.71 O ATOM 394 CB ALA A 22 -12.624 3.645 3.049 1.00 0.98 C ATOM 0 H ALA A 22 -10.679 5.070 3.373 1.00 0.83 H new ATOM 0 HA ALA A 22 -10.964 2.290 3.202 1.00 0.77 H new ATOM 0 HB1 ALA A 22 -13.344 2.864 2.804 1.00 0.98 H new ATOM 0 HB2 ALA A 22 -12.649 3.838 4.122 1.00 0.98 H new ATOM 0 HB3 ALA A 22 -12.881 4.557 2.510 1.00 0.98 H new ATOM 400 N ALA A 23 -11.010 3.856 0.303 1.00 0.60 N ATOM 401 CA ALA A 23 -10.858 3.643 -1.125 1.00 0.57 C ATOM 402 C ALA A 23 -9.642 2.753 -1.374 1.00 0.52 C ATOM 403 O ALA A 23 -9.773 1.741 -2.058 1.00 0.55 O ATOM 404 CB ALA A 23 -10.790 4.970 -1.888 1.00 0.61 C ATOM 0 H ALA A 23 -10.988 4.836 0.585 1.00 0.60 H new ATOM 0 HA ALA A 23 -11.738 3.129 -1.511 1.00 0.57 H new ATOM 0 HB1 ALA A 23 -10.676 4.772 -2.954 1.00 0.61 H new ATOM 0 HB2 ALA A 23 -11.708 5.534 -1.720 1.00 0.61 H new ATOM 0 HB3 ALA A 23 -9.938 5.550 -1.534 1.00 0.61 H new ATOM 410 N LEU A 24 -8.486 3.086 -0.783 1.00 0.51 N ATOM 411 CA LEU A 24 -7.301 2.248 -0.925 1.00 0.52 C ATOM 412 C LEU A 24 -7.616 0.829 -0.463 1.00 0.47 C ATOM 413 O LEU A 24 -7.345 -0.129 -1.182 1.00 0.48 O ATOM 414 CB LEU A 24 -6.078 2.791 -0.159 1.00 0.59 C ATOM 415 CG LEU A 24 -4.786 2.042 -0.561 1.00 0.65 C ATOM 416 CD1 LEU A 24 -4.471 2.073 -2.065 1.00 0.81 C ATOM 417 CD2 LEU A 24 -3.574 2.613 0.181 1.00 1.31 C ATOM 0 H LEU A 24 -8.353 3.920 -0.211 1.00 0.51 H new ATOM 0 HA LEU A 24 -7.035 2.252 -1.982 1.00 0.52 H new ATOM 0 HB2 LEU A 24 -5.962 3.856 -0.362 1.00 0.59 H new ATOM 0 HB3 LEU A 24 -6.242 2.687 0.914 1.00 0.59 H new ATOM 0 HG LEU A 24 -4.976 1.005 -0.284 1.00 0.65 H new ATOM 0 HD11 LEU A 24 -3.549 1.524 -2.255 1.00 0.81 H new ATOM 0 HD12 LEU A 24 -5.289 1.611 -2.618 1.00 0.81 H new ATOM 0 HD13 LEU A 24 -4.351 3.106 -2.390 1.00 0.81 H new ATOM 0 HD21 LEU A 24 -2.676 2.071 -0.117 1.00 1.31 H new ATOM 0 HD22 LEU A 24 -3.460 3.668 -0.067 1.00 1.31 H new ATOM 0 HD23 LEU A 24 -3.722 2.506 1.256 1.00 1.31 H new ATOM 429 N GLY A 25 -8.199 0.705 0.733 1.00 0.46 N ATOM 430 CA GLY A 25 -8.575 -0.576 1.304 1.00 0.46 C ATOM 431 C GLY A 25 -9.321 -1.425 0.283 1.00 0.43 C ATOM 432 O GLY A 25 -8.870 -2.520 -0.044 1.00 0.45 O ATOM 0 H GLY A 25 -8.422 1.501 1.330 1.00 0.46 H new ATOM 0 HA2 GLY A 25 -7.683 -1.105 1.641 1.00 0.46 H new ATOM 0 HA3 GLY A 25 -9.203 -0.418 2.181 1.00 0.46 H new ATOM 436 N LYS A 26 -10.431 -0.920 -0.263 1.00 0.45 N ATOM 437 CA LYS A 26 -11.200 -1.715 -1.215 1.00 0.49 C ATOM 438 C LYS A 26 -10.472 -1.912 -2.552 1.00 0.53 C ATOM 439 O LYS A 26 -10.604 -2.972 -3.156 1.00 0.63 O ATOM 440 CB LYS A 26 -12.639 -1.207 -1.373 1.00 0.59 C ATOM 441 CG LYS A 26 -12.783 0.137 -2.095 1.00 1.78 C ATOM 442 CD LYS A 26 -14.277 0.408 -2.323 1.00 2.01 C ATOM 443 CE LYS A 26 -14.501 1.697 -3.126 1.00 3.55 C ATOM 444 NZ LYS A 26 -15.930 1.903 -3.444 1.00 4.73 N ATOM 0 H LYS A 26 -10.806 0.008 -0.068 1.00 0.45 H new ATOM 0 HA LYS A 26 -11.284 -2.713 -0.786 1.00 0.49 H new ATOM 0 HB2 LYS A 26 -13.214 -1.956 -1.917 1.00 0.59 H new ATOM 0 HB3 LYS A 26 -13.087 -1.119 -0.383 1.00 0.59 H new ATOM 0 HG2 LYS A 26 -12.339 0.936 -1.501 1.00 1.78 H new ATOM 0 HG3 LYS A 26 -12.252 0.115 -3.047 1.00 1.78 H new ATOM 0 HD2 LYS A 26 -14.723 -0.434 -2.853 1.00 2.01 H new ATOM 0 HD3 LYS A 26 -14.784 0.485 -1.361 1.00 2.01 H new ATOM 0 HE2 LYS A 26 -14.128 2.549 -2.557 1.00 3.55 H new ATOM 0 HE3 LYS A 26 -13.925 1.654 -4.050 1.00 3.55 H new ATOM 0 HZ1 LYS A 26 -16.042 2.783 -3.987 1.00 4.73 H new ATOM 0 HZ2 LYS A 26 -16.279 1.102 -4.008 1.00 4.73 H new ATOM 0 HZ3 LYS A 26 -16.476 1.969 -2.561 1.00 4.73 H new ATOM 458 N MET A 27 -9.716 -0.914 -3.028 1.00 0.52 N ATOM 459 CA MET A 27 -8.951 -1.040 -4.268 1.00 0.63 C ATOM 460 C MET A 27 -7.946 -2.190 -4.165 1.00 0.57 C ATOM 461 O MET A 27 -7.825 -2.996 -5.084 1.00 0.67 O ATOM 462 CB MET A 27 -8.227 0.273 -4.595 1.00 0.86 C ATOM 463 CG MET A 27 -9.188 1.342 -5.126 1.00 1.49 C ATOM 464 SD MET A 27 -8.495 3.014 -5.243 1.00 1.54 S ATOM 465 CE MET A 27 -7.150 2.749 -6.421 1.00 1.48 C ATOM 0 H MET A 27 -9.620 -0.008 -2.568 1.00 0.52 H new ATOM 0 HA MET A 27 -9.648 -1.259 -5.077 1.00 0.63 H new ATOM 0 HB2 MET A 27 -7.730 0.645 -3.699 1.00 0.86 H new ATOM 0 HB3 MET A 27 -7.450 0.084 -5.336 1.00 0.86 H new ATOM 0 HG2 MET A 27 -9.533 1.039 -6.115 1.00 1.49 H new ATOM 0 HG3 MET A 27 -10.064 1.374 -4.479 1.00 1.49 H new ATOM 0 HE1 MET A 27 -6.673 3.702 -6.650 1.00 1.48 H new ATOM 0 HE2 MET A 27 -6.415 2.071 -5.988 1.00 1.48 H new ATOM 0 HE3 MET A 27 -7.549 2.314 -7.337 1.00 1.48 H new ATOM 475 N VAL A 28 -7.217 -2.256 -3.050 1.00 0.50 N ATOM 476 CA VAL A 28 -6.303 -3.354 -2.774 1.00 0.49 C ATOM 477 C VAL A 28 -7.112 -4.641 -2.569 1.00 0.51 C ATOM 478 O VAL A 28 -6.791 -5.686 -3.126 1.00 0.60 O ATOM 479 CB VAL A 28 -5.448 -3.015 -1.540 1.00 0.46 C ATOM 480 CG1 VAL A 28 -4.470 -4.152 -1.231 1.00 0.50 C ATOM 481 CG2 VAL A 28 -4.594 -1.762 -1.763 1.00 0.51 C ATOM 0 H VAL A 28 -7.247 -1.548 -2.316 1.00 0.50 H new ATOM 0 HA VAL A 28 -5.626 -3.507 -3.615 1.00 0.49 H new ATOM 0 HB VAL A 28 -6.151 -2.856 -0.722 1.00 0.46 H new ATOM 0 HG11 VAL A 28 -3.875 -3.892 -0.355 1.00 0.50 H new ATOM 0 HG12 VAL A 28 -5.027 -5.067 -1.033 1.00 0.50 H new ATOM 0 HG13 VAL A 28 -3.810 -4.307 -2.085 1.00 0.50 H new ATOM 0 HG21 VAL A 28 -4.006 -1.558 -0.868 1.00 0.51 H new ATOM 0 HG22 VAL A 28 -3.924 -1.924 -2.608 1.00 0.51 H new ATOM 0 HG23 VAL A 28 -5.243 -0.912 -1.972 1.00 0.51 H new ATOM 491 N GLY A 29 -8.148 -4.559 -1.736 1.00 0.56 N ATOM 492 CA GLY A 29 -8.933 -5.689 -1.272 1.00 0.65 C ATOM 493 C GLY A 29 -8.495 -6.083 0.138 1.00 0.56 C ATOM 494 O GLY A 29 -8.264 -7.258 0.413 1.00 0.64 O ATOM 0 H GLY A 29 -8.471 -3.670 -1.355 1.00 0.56 H new ATOM 0 HA2 GLY A 29 -9.992 -5.433 -1.275 1.00 0.65 H new ATOM 0 HA3 GLY A 29 -8.808 -6.533 -1.950 1.00 0.65 H new ATOM 498 N VAL A 30 -8.400 -5.099 1.037 1.00 0.44 N ATOM 499 CA VAL A 30 -8.206 -5.297 2.467 1.00 0.41 C ATOM 500 C VAL A 30 -9.064 -4.271 3.215 1.00 0.41 C ATOM 501 O VAL A 30 -9.685 -3.405 2.599 1.00 0.40 O ATOM 502 CB VAL A 30 -6.725 -5.161 2.865 1.00 0.37 C ATOM 503 CG1 VAL A 30 -5.777 -6.151 2.193 1.00 0.45 C ATOM 504 CG2 VAL A 30 -6.177 -3.756 2.611 1.00 0.34 C ATOM 0 H VAL A 30 -8.458 -4.115 0.777 1.00 0.44 H new ATOM 0 HA VAL A 30 -8.510 -6.309 2.733 1.00 0.41 H new ATOM 0 HB VAL A 30 -6.746 -5.385 3.931 1.00 0.37 H new ATOM 0 HG11 VAL A 30 -4.759 -5.973 2.540 1.00 0.45 H new ATOM 0 HG12 VAL A 30 -6.074 -7.169 2.447 1.00 0.45 H new ATOM 0 HG13 VAL A 30 -5.820 -6.020 1.112 1.00 0.45 H new ATOM 0 HG21 VAL A 30 -5.129 -3.715 2.909 1.00 0.34 H new ATOM 0 HG22 VAL A 30 -6.262 -3.518 1.551 1.00 0.34 H new ATOM 0 HG23 VAL A 30 -6.748 -3.032 3.192 1.00 0.34 H new ATOM 514 N SER A 31 -9.075 -4.328 4.548 1.00 0.49 N ATOM 515 CA SER A 31 -9.726 -3.319 5.363 1.00 0.50 C ATOM 516 C SER A 31 -8.840 -2.073 5.457 1.00 0.48 C ATOM 517 O SER A 31 -7.612 -2.159 5.410 1.00 0.53 O ATOM 518 CB SER A 31 -9.996 -3.920 6.746 1.00 0.55 C ATOM 519 OG SER A 31 -8.781 -4.379 7.309 1.00 0.62 O ATOM 0 H SER A 31 -8.633 -5.074 5.084 1.00 0.49 H new ATOM 0 HA SER A 31 -10.672 -3.014 4.915 1.00 0.50 H new ATOM 0 HB2 SER A 31 -10.450 -3.172 7.396 1.00 0.55 H new ATOM 0 HB3 SER A 31 -10.705 -4.744 6.664 1.00 0.55 H new ATOM 0 HG SER A 31 -8.955 -4.762 8.194 1.00 0.62 H new ATOM 525 N ASN A 32 -9.457 -0.904 5.664 1.00 0.52 N ATOM 526 CA ASN A 32 -8.712 0.303 6.017 1.00 0.59 C ATOM 527 C ASN A 32 -7.845 0.047 7.255 1.00 0.53 C ATOM 528 O ASN A 32 -6.738 0.566 7.359 1.00 0.58 O ATOM 529 CB ASN A 32 -9.649 1.501 6.229 1.00 0.78 C ATOM 530 CG ASN A 32 -10.424 1.419 7.541 1.00 1.27 C ATOM 531 OD1 ASN A 32 -9.936 1.840 8.582 1.00 2.48 O ATOM 532 ND2 ASN A 32 -11.634 0.865 7.512 1.00 2.35 N ATOM 0 H ASN A 32 -10.466 -0.771 5.593 1.00 0.52 H new ATOM 0 HA ASN A 32 -8.056 0.555 5.184 1.00 0.59 H new ATOM 0 HB2 ASN A 32 -9.065 2.421 6.214 1.00 0.78 H new ATOM 0 HB3 ASN A 32 -10.353 1.557 5.399 1.00 0.78 H new ATOM 0 HD21 ASN A 32 -12.178 0.783 8.371 1.00 2.35 H new ATOM 0 HD22 ASN A 32 -12.017 0.522 6.631 1.00 2.35 H new ATOM 539 N VAL A 33 -8.335 -0.790 8.175 1.00 0.52 N ATOM 540 CA VAL A 33 -7.576 -1.246 9.325 1.00 0.58 C ATOM 541 C VAL A 33 -6.294 -1.927 8.851 1.00 0.55 C ATOM 542 O VAL A 33 -5.208 -1.532 9.263 1.00 0.60 O ATOM 543 CB VAL A 33 -8.444 -2.186 10.182 1.00 0.69 C ATOM 544 CG1 VAL A 33 -7.632 -2.823 11.317 1.00 0.83 C ATOM 545 CG2 VAL A 33 -9.636 -1.424 10.778 1.00 0.80 C ATOM 0 H VAL A 33 -9.281 -1.169 8.134 1.00 0.52 H new ATOM 0 HA VAL A 33 -7.294 -0.398 9.949 1.00 0.58 H new ATOM 0 HB VAL A 33 -8.807 -2.978 9.527 1.00 0.69 H new ATOM 0 HG11 VAL A 33 -8.276 -3.480 11.901 1.00 0.83 H new ATOM 0 HG12 VAL A 33 -6.810 -3.402 10.896 1.00 0.83 H new ATOM 0 HG13 VAL A 33 -7.232 -2.040 11.962 1.00 0.83 H new ATOM 0 HG21 VAL A 33 -10.238 -2.104 11.380 1.00 0.80 H new ATOM 0 HG22 VAL A 33 -9.271 -0.610 11.405 1.00 0.80 H new ATOM 0 HG23 VAL A 33 -10.246 -1.016 9.972 1.00 0.80 H new ATOM 555 N ALA A 34 -6.397 -2.936 7.982 1.00 0.50 N ATOM 556 CA ALA A 34 -5.221 -3.639 7.490 1.00 0.52 C ATOM 557 C ALA A 34 -4.221 -2.658 6.871 1.00 0.51 C ATOM 558 O ALA A 34 -3.042 -2.682 7.224 1.00 0.60 O ATOM 559 CB ALA A 34 -5.628 -4.714 6.487 1.00 0.49 C ATOM 0 H ALA A 34 -7.282 -3.280 7.609 1.00 0.50 H new ATOM 0 HA ALA A 34 -4.730 -4.126 8.332 1.00 0.52 H new ATOM 0 HB1 ALA A 34 -4.739 -5.232 6.127 1.00 0.49 H new ATOM 0 HB2 ALA A 34 -6.294 -5.429 6.970 1.00 0.49 H new ATOM 0 HB3 ALA A 34 -6.143 -4.250 5.646 1.00 0.49 H new ATOM 565 N ILE A 35 -4.698 -1.766 5.989 1.00 0.47 N ATOM 566 CA ILE A 35 -3.855 -0.691 5.461 1.00 0.54 C ATOM 567 C ILE A 35 -3.176 0.061 6.614 1.00 0.63 C ATOM 568 O ILE A 35 -1.969 0.280 6.582 1.00 0.70 O ATOM 569 CB ILE A 35 -4.638 0.304 4.581 1.00 0.53 C ATOM 570 CG1 ILE A 35 -5.396 -0.307 3.392 1.00 0.43 C ATOM 571 CG2 ILE A 35 -3.680 1.377 4.055 1.00 0.64 C ATOM 572 CD1 ILE A 35 -4.499 -0.911 2.307 1.00 0.37 C ATOM 0 H ILE A 35 -5.653 -1.770 5.632 1.00 0.47 H new ATOM 0 HA ILE A 35 -3.104 -1.161 4.827 1.00 0.54 H new ATOM 0 HB ILE A 35 -5.406 0.715 5.237 1.00 0.53 H new ATOM 0 HG12 ILE A 35 -6.066 -1.082 3.764 1.00 0.43 H new ATOM 0 HG13 ILE A 35 -6.021 0.464 2.941 1.00 0.43 H new ATOM 0 HG21 ILE A 35 -4.230 2.082 3.432 1.00 0.64 H new ATOM 0 HG22 ILE A 35 -3.231 1.908 4.895 1.00 0.64 H new ATOM 0 HG23 ILE A 35 -2.895 0.906 3.463 1.00 0.64 H new ATOM 0 HD11 ILE A 35 -5.118 -1.318 1.508 1.00 0.37 H new ATOM 0 HD12 ILE A 35 -3.847 -0.137 1.902 1.00 0.37 H new ATOM 0 HD13 ILE A 35 -3.893 -1.708 2.738 1.00 0.37 H new ATOM 584 N SER A 36 -3.955 0.464 7.622 1.00 0.64 N ATOM 585 CA SER A 36 -3.463 1.196 8.778 1.00 0.75 C ATOM 586 C SER A 36 -2.316 0.433 9.454 1.00 0.77 C ATOM 587 O SER A 36 -1.259 1.012 9.704 1.00 0.85 O ATOM 588 CB SER A 36 -4.619 1.495 9.747 1.00 0.86 C ATOM 589 OG SER A 36 -4.228 2.448 10.726 1.00 1.23 O ATOM 0 H SER A 36 -4.959 0.285 7.652 1.00 0.64 H new ATOM 0 HA SER A 36 -3.056 2.153 8.451 1.00 0.75 H new ATOM 0 HB2 SER A 36 -5.477 1.871 9.190 1.00 0.86 H new ATOM 0 HB3 SER A 36 -4.936 0.574 10.237 1.00 0.86 H new ATOM 0 HG SER A 36 -5.016 2.743 11.228 1.00 1.23 H new ATOM 595 N GLN A 37 -2.510 -0.857 9.756 1.00 0.75 N ATOM 596 CA GLN A 37 -1.456 -1.675 10.349 1.00 0.78 C ATOM 597 C GLN A 37 -0.215 -1.678 9.446 1.00 0.78 C ATOM 598 O GLN A 37 0.905 -1.462 9.907 1.00 0.85 O ATOM 599 CB GLN A 37 -1.910 -3.123 10.591 1.00 0.84 C ATOM 600 CG GLN A 37 -3.288 -3.395 11.205 1.00 1.00 C ATOM 601 CD GLN A 37 -3.676 -2.563 12.421 1.00 1.74 C ATOM 602 OE1 GLN A 37 -4.682 -1.860 12.408 1.00 2.96 O ATOM 603 NE2 GLN A 37 -2.926 -2.602 13.513 1.00 2.61 N ATOM 0 H GLN A 37 -3.388 -1.352 9.598 1.00 0.75 H new ATOM 0 HA GLN A 37 -1.215 -1.232 11.315 1.00 0.78 H new ATOM 0 HB2 GLN A 37 -1.873 -3.640 9.632 1.00 0.84 H new ATOM 0 HB3 GLN A 37 -1.168 -3.593 11.236 1.00 0.84 H new ATOM 0 HG2 GLN A 37 -4.041 -3.238 10.432 1.00 1.00 H new ATOM 0 HG3 GLN A 37 -3.333 -4.447 11.485 1.00 1.00 H new ATOM 0 HE21 GLN A 37 -2.088 -3.183 13.535 1.00 2.61 H new ATOM 0 HE22 GLN A 37 -3.187 -2.051 14.331 1.00 2.61 H new ATOM 612 N TRP A 38 -0.410 -1.946 8.153 1.00 0.77 N ATOM 613 CA TRP A 38 0.680 -1.970 7.189 1.00 0.87 C ATOM 614 C TRP A 38 1.466 -0.656 7.210 1.00 0.95 C ATOM 615 O TRP A 38 2.679 -0.668 7.413 1.00 1.10 O ATOM 616 CB TRP A 38 0.152 -2.272 5.781 1.00 0.81 C ATOM 617 CG TRP A 38 -0.355 -3.650 5.492 1.00 0.77 C ATOM 618 CD1 TRP A 38 -0.105 -4.795 6.167 1.00 0.82 C ATOM 619 CD2 TRP A 38 -1.118 -4.042 4.323 1.00 0.68 C ATOM 620 NE1 TRP A 38 -0.668 -5.861 5.491 1.00 0.78 N ATOM 621 CE2 TRP A 38 -1.310 -5.451 4.339 1.00 0.69 C ATOM 622 CE3 TRP A 38 -1.614 -3.331 3.218 1.00 0.60 C ATOM 623 CZ2 TRP A 38 -1.987 -6.114 3.302 1.00 0.66 C ATOM 624 CZ3 TRP A 38 -2.179 -3.993 2.119 1.00 0.54 C ATOM 625 CH2 TRP A 38 -2.416 -5.375 2.182 1.00 0.56 C ATOM 0 H TRP A 38 -1.325 -2.151 7.751 1.00 0.77 H new ATOM 0 HA TRP A 38 1.364 -2.769 7.474 1.00 0.87 H new ATOM 0 HB2 TRP A 38 -0.655 -1.570 5.572 1.00 0.81 H new ATOM 0 HB3 TRP A 38 0.952 -2.057 5.073 1.00 0.81 H new ATOM 0 HD1 TRP A 38 0.449 -4.865 7.091 1.00 0.82 H new ATOM 0 HE1 TRP A 38 -0.616 -6.830 5.804 1.00 0.78 H new ATOM 0 HE3 TRP A 38 -1.559 -2.252 3.215 1.00 0.60 H new ATOM 0 HZ2 TRP A 38 -2.176 -7.176 3.363 1.00 0.66 H new ATOM 0 HZ3 TRP A 38 -2.431 -3.441 1.226 1.00 0.54 H new ATOM 0 HH2 TRP A 38 -2.928 -5.872 1.371 1.00 0.56 H new ATOM 636 N GLU A 39 0.806 0.489 7.002 1.00 0.90 N ATOM 637 CA GLU A 39 1.520 1.756 6.906 1.00 1.10 C ATOM 638 C GLU A 39 2.160 2.137 8.242 1.00 1.01 C ATOM 639 O GLU A 39 3.286 2.635 8.263 1.00 1.34 O ATOM 640 CB GLU A 39 0.639 2.856 6.306 1.00 1.35 C ATOM 641 CG GLU A 39 -0.474 3.329 7.244 1.00 1.46 C ATOM 642 CD GLU A 39 -1.466 4.198 6.503 1.00 1.56 C ATOM 643 OE1 GLU A 39 -1.018 5.197 5.886 1.00 1.64 O ATOM 644 OE2 GLU A 39 -2.667 3.855 6.467 1.00 2.77 O ATOM 0 H GLU A 39 -0.206 0.560 6.899 1.00 0.90 H new ATOM 0 HA GLU A 39 2.346 1.631 6.206 1.00 1.10 H new ATOM 0 HB2 GLU A 39 1.266 3.708 6.041 1.00 1.35 H new ATOM 0 HB3 GLU A 39 0.192 2.489 5.382 1.00 1.35 H new ATOM 0 HG2 GLU A 39 -0.987 2.467 7.672 1.00 1.46 H new ATOM 0 HG3 GLU A 39 -0.043 3.888 8.075 1.00 1.46 H new ATOM 651 N ARG A 40 1.488 1.838 9.361 1.00 0.86 N ATOM 652 CA ARG A 40 2.087 1.986 10.682 1.00 1.01 C ATOM 653 C ARG A 40 3.294 1.063 10.890 1.00 1.12 C ATOM 654 O ARG A 40 3.972 1.187 11.906 1.00 1.56 O ATOM 655 CB ARG A 40 1.037 1.816 11.789 1.00 1.66 C ATOM 656 CG ARG A 40 0.171 3.078 11.886 1.00 1.35 C ATOM 657 CD ARG A 40 -0.861 2.977 13.013 1.00 2.02 C ATOM 658 NE ARG A 40 -2.061 2.243 12.584 1.00 3.07 N ATOM 659 CZ ARG A 40 -2.468 1.033 12.993 1.00 4.18 C ATOM 660 NH1 ARG A 40 -1.696 0.248 13.741 1.00 4.57 N ATOM 661 NH2 ARG A 40 -3.686 0.643 12.620 1.00 5.64 N ATOM 0 H ARG A 40 0.528 1.492 9.372 1.00 0.86 H new ATOM 0 HA ARG A 40 2.472 3.004 10.744 1.00 1.01 H new ATOM 0 HB2 ARG A 40 0.410 0.950 11.578 1.00 1.66 H new ATOM 0 HB3 ARG A 40 1.529 1.628 12.743 1.00 1.66 H new ATOM 0 HG2 ARG A 40 0.810 3.945 12.055 1.00 1.35 H new ATOM 0 HG3 ARG A 40 -0.342 3.240 10.938 1.00 1.35 H new ATOM 0 HD2 ARG A 40 -0.415 2.476 13.872 1.00 2.02 H new ATOM 0 HD3 ARG A 40 -1.143 3.978 13.339 1.00 2.02 H new ATOM 0 HE ARG A 40 -2.652 2.709 11.895 1.00 3.07 H new ATOM 0 HH11 ARG A 40 -0.766 0.562 14.019 1.00 4.57 H new ATOM 0 HH12 ARG A 40 -2.034 -0.668 14.037 1.00 4.57 H new ATOM 0 HH21 ARG A 40 -4.265 1.257 12.047 1.00 5.64 H new ATOM 0 HH22 ARG A 40 -4.039 -0.270 12.907 1.00 5.64 H new ATOM 675 N SER A 41 3.624 0.198 9.922 1.00 1.21 N ATOM 676 CA SER A 41 4.918 -0.461 9.860 1.00 1.94 C ATOM 677 C SER A 41 5.090 -1.449 11.012 1.00 1.61 C ATOM 678 O SER A 41 6.184 -1.588 11.557 1.00 1.91 O ATOM 679 CB SER A 41 6.024 0.588 9.809 1.00 3.00 C ATOM 680 OG SER A 41 5.829 1.447 8.695 1.00 4.32 O ATOM 0 H SER A 41 2.994 -0.059 9.162 1.00 1.21 H new ATOM 0 HA SER A 41 4.981 -1.052 8.947 1.00 1.94 H new ATOM 0 HB2 SER A 41 6.027 1.170 10.731 1.00 3.00 H new ATOM 0 HB3 SER A 41 6.996 0.100 9.736 1.00 3.00 H new ATOM 0 HG SER A 41 4.954 1.882 8.766 1.00 4.32 H new ATOM 686 N GLU A 42 3.994 -2.129 11.355 1.00 1.43 N ATOM 687 CA GLU A 42 3.888 -3.074 12.457 1.00 1.54 C ATOM 688 C GLU A 42 3.433 -4.453 11.959 1.00 1.23 C ATOM 689 O GLU A 42 3.439 -5.412 12.726 1.00 1.51 O ATOM 690 CB GLU A 42 2.907 -2.498 13.490 1.00 2.00 C ATOM 691 CG GLU A 42 1.648 -1.952 12.805 1.00 1.93 C ATOM 692 CD GLU A 42 0.603 -1.471 13.783 1.00 1.96 C ATOM 693 OE1 GLU A 42 0.749 -0.330 14.278 1.00 2.70 O ATOM 694 OE2 GLU A 42 -0.422 -2.174 13.917 1.00 2.33 O ATOM 0 H GLU A 42 3.117 -2.027 10.844 1.00 1.43 H new ATOM 0 HA GLU A 42 4.864 -3.216 12.920 1.00 1.54 H new ATOM 0 HB2 GLU A 42 2.630 -3.272 14.205 1.00 2.00 H new ATOM 0 HB3 GLU A 42 3.393 -1.702 14.054 1.00 2.00 H new ATOM 0 HG2 GLU A 42 1.927 -1.129 12.147 1.00 1.93 H new ATOM 0 HG3 GLU A 42 1.217 -2.731 12.176 1.00 1.93 H new ATOM 701 N THR A 43 3.022 -4.549 10.690 1.00 1.18 N ATOM 702 CA THR A 43 2.559 -5.766 10.040 1.00 0.93 C ATOM 703 C THR A 43 2.947 -5.653 8.563 1.00 1.05 C ATOM 704 O THR A 43 3.353 -4.573 8.125 1.00 1.22 O ATOM 705 CB THR A 43 1.036 -5.892 10.184 1.00 1.10 C ATOM 706 OG1 THR A 43 0.437 -4.735 9.643 1.00 1.14 O ATOM 707 CG2 THR A 43 0.564 -6.043 11.634 1.00 1.65 C ATOM 0 H THR A 43 3.005 -3.742 10.066 1.00 1.18 H new ATOM 0 HA THR A 43 3.008 -6.650 10.493 1.00 0.93 H new ATOM 0 HB THR A 43 0.743 -6.799 9.655 1.00 1.10 H new ATOM 0 HG1 THR A 43 -0.272 -4.995 9.018 1.00 1.14 H new ATOM 0 HG21 THR A 43 -0.523 -6.126 11.656 1.00 1.65 H new ATOM 0 HG22 THR A 43 1.006 -6.940 12.069 1.00 1.65 H new ATOM 0 HG23 THR A 43 0.873 -5.171 12.210 1.00 1.65 H new ATOM 715 N GLU A 44 2.817 -6.743 7.806 1.00 1.39 N ATOM 716 CA GLU A 44 3.320 -6.880 6.451 1.00 1.71 C ATOM 717 C GLU A 44 2.205 -7.271 5.466 1.00 1.37 C ATOM 718 O GLU A 44 1.281 -8.004 5.823 1.00 1.65 O ATOM 719 CB GLU A 44 4.467 -7.909 6.437 1.00 2.73 C ATOM 720 CG GLU A 44 4.117 -9.289 7.029 1.00 4.84 C ATOM 721 CD GLU A 44 4.075 -9.297 8.553 1.00 6.34 C ATOM 722 OE1 GLU A 44 5.151 -9.498 9.151 1.00 6.93 O ATOM 723 OE2 GLU A 44 2.968 -9.052 9.087 1.00 7.47 O ATOM 0 H GLU A 44 2.340 -7.582 8.138 1.00 1.39 H new ATOM 0 HA GLU A 44 3.702 -5.914 6.120 1.00 1.71 H new ATOM 0 HB2 GLU A 44 4.798 -8.046 5.408 1.00 2.73 H new ATOM 0 HB3 GLU A 44 5.310 -7.497 6.991 1.00 2.73 H new ATOM 0 HG2 GLU A 44 3.148 -9.607 6.644 1.00 4.84 H new ATOM 0 HG3 GLU A 44 4.851 -10.020 6.689 1.00 4.84 H new ATOM 730 N PRO A 45 2.273 -6.793 4.214 1.00 1.10 N ATOM 731 CA PRO A 45 1.575 -7.384 3.084 1.00 0.90 C ATOM 732 C PRO A 45 2.441 -8.506 2.496 1.00 0.98 C ATOM 733 O PRO A 45 3.645 -8.313 2.326 1.00 1.09 O ATOM 734 CB PRO A 45 1.437 -6.238 2.081 1.00 0.71 C ATOM 735 CG PRO A 45 2.673 -5.377 2.338 1.00 0.89 C ATOM 736 CD PRO A 45 3.008 -5.606 3.810 1.00 1.17 C ATOM 0 HA PRO A 45 0.609 -7.814 3.349 1.00 0.90 H new ATOM 0 HB2 PRO A 45 1.412 -6.605 1.055 1.00 0.71 H new ATOM 0 HB3 PRO A 45 0.517 -5.675 2.241 1.00 0.71 H new ATOM 0 HG2 PRO A 45 3.501 -5.671 1.693 1.00 0.89 H new ATOM 0 HG3 PRO A 45 2.471 -4.325 2.137 1.00 0.89 H new ATOM 0 HD2 PRO A 45 4.080 -5.747 3.948 1.00 1.17 H new ATOM 0 HD3 PRO A 45 2.719 -4.745 4.413 1.00 1.17 H new ATOM 744 N ASN A 46 1.850 -9.658 2.156 1.00 1.00 N ATOM 745 CA ASN A 46 2.567 -10.740 1.473 1.00 1.01 C ATOM 746 C ASN A 46 2.382 -10.672 -0.035 1.00 0.83 C ATOM 747 O ASN A 46 1.704 -9.781 -0.513 1.00 0.60 O ATOM 748 CB ASN A 46 2.111 -12.113 1.999 1.00 1.19 C ATOM 749 CG ASN A 46 0.951 -12.683 1.170 1.00 1.59 C ATOM 750 OD1 ASN A 46 0.002 -11.977 0.842 1.00 2.10 O ATOM 751 ND2 ASN A 46 1.089 -13.926 0.726 1.00 2.24 N ATOM 0 H ASN A 46 0.869 -9.865 2.345 1.00 1.00 H new ATOM 0 HA ASN A 46 3.628 -10.612 1.689 1.00 1.01 H new ATOM 0 HB2 ASN A 46 2.950 -12.808 1.976 1.00 1.19 H new ATOM 0 HB3 ASN A 46 1.802 -12.019 3.040 1.00 1.19 H new ATOM 0 HD21 ASN A 46 0.394 -14.321 0.092 1.00 2.24 H new ATOM 0 HD22 ASN A 46 1.890 -14.486 1.018 1.00 2.24 H new ATOM 758 N GLY A 47 2.948 -11.638 -0.764 1.00 1.03 N ATOM 759 CA GLY A 47 2.894 -11.758 -2.220 1.00 1.08 C ATOM 760 C GLY A 47 1.641 -11.146 -2.855 1.00 0.93 C ATOM 761 O GLY A 47 1.714 -10.081 -3.468 1.00 0.80 O ATOM 0 H GLY A 47 3.481 -12.393 -0.332 1.00 1.03 H new ATOM 0 HA2 GLY A 47 3.775 -11.278 -2.646 1.00 1.08 H new ATOM 0 HA3 GLY A 47 2.945 -12.813 -2.488 1.00 1.08 H new ATOM 765 N GLU A 48 0.487 -11.796 -2.706 1.00 0.98 N ATOM 766 CA GLU A 48 -0.758 -11.356 -3.317 1.00 0.93 C ATOM 767 C GLU A 48 -1.110 -9.937 -2.870 1.00 0.74 C ATOM 768 O GLU A 48 -1.556 -9.115 -3.669 1.00 0.81 O ATOM 769 CB GLU A 48 -1.896 -12.326 -2.962 1.00 1.12 C ATOM 770 CG GLU A 48 -1.587 -13.786 -3.330 1.00 1.77 C ATOM 771 CD GLU A 48 -1.047 -14.583 -2.147 1.00 3.07 C ATOM 772 OE1 GLU A 48 0.068 -14.243 -1.695 1.00 3.59 O ATOM 773 OE2 GLU A 48 -1.764 -15.496 -1.692 1.00 4.27 O ATOM 0 H GLU A 48 0.394 -12.648 -2.153 1.00 0.98 H new ATOM 0 HA GLU A 48 -0.626 -11.350 -4.399 1.00 0.93 H new ATOM 0 HB2 GLU A 48 -2.098 -12.263 -1.893 1.00 1.12 H new ATOM 0 HB3 GLU A 48 -2.805 -12.013 -3.477 1.00 1.12 H new ATOM 0 HG2 GLU A 48 -2.493 -14.263 -3.703 1.00 1.77 H new ATOM 0 HG3 GLU A 48 -0.859 -13.807 -4.141 1.00 1.77 H new ATOM 780 N ASN A 49 -0.905 -9.639 -1.587 1.00 0.59 N ATOM 781 CA ASN A 49 -1.200 -8.322 -1.036 1.00 0.46 C ATOM 782 C ASN A 49 -0.302 -7.254 -1.650 1.00 0.43 C ATOM 783 O ASN A 49 -0.746 -6.147 -1.916 1.00 0.50 O ATOM 784 CB ASN A 49 -0.964 -8.277 0.478 1.00 0.47 C ATOM 785 CG ASN A 49 -1.631 -9.347 1.329 1.00 1.09 C ATOM 786 OD1 ASN A 49 -1.083 -9.709 2.367 1.00 2.16 O ATOM 787 ND2 ASN A 49 -2.799 -9.844 0.932 1.00 0.90 N ATOM 0 H ASN A 49 -0.532 -10.301 -0.906 1.00 0.59 H new ATOM 0 HA ASN A 49 -2.248 -8.130 -1.265 1.00 0.46 H new ATOM 0 HB2 ASN A 49 0.111 -8.332 0.652 1.00 0.47 H new ATOM 0 HB3 ASN A 49 -1.296 -7.304 0.841 1.00 0.47 H new ATOM 0 HD21 ASN A 49 -3.271 -10.551 1.496 1.00 0.90 H new ATOM 0 HD22 ASN A 49 -3.223 -9.518 0.063 1.00 0.90 H new ATOM 794 N LEU A 50 0.972 -7.579 -1.828 1.00 0.49 N ATOM 795 CA LEU A 50 2.025 -6.734 -2.346 1.00 0.49 C ATOM 796 C LEU A 50 1.694 -6.463 -3.815 1.00 0.46 C ATOM 797 O LEU A 50 1.722 -5.319 -4.261 1.00 0.43 O ATOM 798 CB LEU A 50 3.358 -7.485 -2.115 1.00 0.66 C ATOM 799 CG LEU A 50 4.638 -6.641 -2.223 1.00 0.74 C ATOM 800 CD1 LEU A 50 4.780 -5.911 -3.559 1.00 1.63 C ATOM 801 CD2 LEU A 50 4.755 -5.649 -1.068 1.00 1.38 C ATOM 0 H LEU A 50 1.315 -8.511 -1.595 1.00 0.49 H new ATOM 0 HA LEU A 50 2.115 -5.765 -1.855 1.00 0.49 H new ATOM 0 HB2 LEU A 50 3.329 -7.939 -1.124 1.00 0.66 H new ATOM 0 HB3 LEU A 50 3.422 -8.299 -2.837 1.00 0.66 H new ATOM 0 HG LEU A 50 5.459 -7.356 -2.165 1.00 0.74 H new ATOM 0 HD11 LEU A 50 5.706 -5.336 -3.563 1.00 1.63 H new ATOM 0 HD12 LEU A 50 4.801 -6.638 -4.371 1.00 1.63 H new ATOM 0 HD13 LEU A 50 3.934 -5.237 -3.697 1.00 1.63 H new ATOM 0 HD21 LEU A 50 5.672 -5.070 -1.177 1.00 1.38 H new ATOM 0 HD22 LEU A 50 3.897 -4.976 -1.078 1.00 1.38 H new ATOM 0 HD23 LEU A 50 4.779 -6.192 -0.123 1.00 1.38 H new ATOM 813 N LEU A 51 1.297 -7.499 -4.557 1.00 0.53 N ATOM 814 CA LEU A 51 0.726 -7.347 -5.889 1.00 0.61 C ATOM 815 C LEU A 51 -0.487 -6.409 -5.853 1.00 0.53 C ATOM 816 O LEU A 51 -0.579 -5.484 -6.662 1.00 0.57 O ATOM 817 CB LEU A 51 0.353 -8.724 -6.468 1.00 0.78 C ATOM 818 CG LEU A 51 1.438 -9.372 -7.346 1.00 1.03 C ATOM 819 CD1 LEU A 51 1.539 -8.673 -8.706 1.00 2.53 C ATOM 820 CD2 LEU A 51 2.817 -9.430 -6.679 1.00 1.53 C ATOM 0 H LEU A 51 1.364 -8.468 -4.246 1.00 0.53 H new ATOM 0 HA LEU A 51 1.473 -6.896 -6.543 1.00 0.61 H new ATOM 0 HB2 LEU A 51 0.122 -9.399 -5.643 1.00 0.78 H new ATOM 0 HB3 LEU A 51 -0.557 -8.619 -7.058 1.00 0.78 H new ATOM 0 HG LEU A 51 1.118 -10.404 -7.491 1.00 1.03 H new ATOM 0 HD11 LEU A 51 2.314 -9.152 -9.305 1.00 2.53 H new ATOM 0 HD12 LEU A 51 0.583 -8.746 -9.224 1.00 2.53 H new ATOM 0 HD13 LEU A 51 1.793 -7.623 -8.558 1.00 2.53 H new ATOM 0 HD21 LEU A 51 3.530 -9.899 -7.357 1.00 1.53 H new ATOM 0 HD22 LEU A 51 3.151 -8.419 -6.445 1.00 1.53 H new ATOM 0 HD23 LEU A 51 2.753 -10.013 -5.760 1.00 1.53 H new ATOM 832 N ALA A 52 -1.434 -6.631 -4.938 1.00 0.50 N ATOM 833 CA ALA A 52 -2.636 -5.812 -4.870 1.00 0.50 C ATOM 834 C ALA A 52 -2.300 -4.346 -4.582 1.00 0.39 C ATOM 835 O ALA A 52 -2.827 -3.449 -5.233 1.00 0.41 O ATOM 836 CB ALA A 52 -3.597 -6.401 -3.843 1.00 0.59 C ATOM 0 H ALA A 52 -1.387 -7.371 -4.237 1.00 0.50 H new ATOM 0 HA ALA A 52 -3.130 -5.822 -5.841 1.00 0.50 H new ATOM 0 HB1 ALA A 52 -4.497 -5.787 -3.793 1.00 0.59 H new ATOM 0 HB2 ALA A 52 -3.866 -7.416 -4.136 1.00 0.59 H new ATOM 0 HB3 ALA A 52 -3.116 -6.421 -2.865 1.00 0.59 H new ATOM 842 N LEU A 53 -1.398 -4.112 -3.633 1.00 0.34 N ATOM 843 CA LEU A 53 -0.838 -2.816 -3.294 1.00 0.32 C ATOM 844 C LEU A 53 -0.219 -2.183 -4.540 1.00 0.33 C ATOM 845 O LEU A 53 -0.614 -1.098 -4.952 1.00 0.38 O ATOM 846 CB LEU A 53 0.193 -3.017 -2.169 1.00 0.36 C ATOM 847 CG LEU A 53 -0.402 -2.972 -0.760 1.00 0.51 C ATOM 848 CD1 LEU A 53 0.679 -3.461 0.208 1.00 1.53 C ATOM 849 CD2 LEU A 53 -0.801 -1.542 -0.365 1.00 1.63 C ATOM 0 H LEU A 53 -1.022 -4.862 -3.053 1.00 0.34 H new ATOM 0 HA LEU A 53 -1.610 -2.134 -2.938 1.00 0.32 H new ATOM 0 HB2 LEU A 53 0.688 -3.977 -2.312 1.00 0.36 H new ATOM 0 HB3 LEU A 53 0.960 -2.247 -2.252 1.00 0.36 H new ATOM 0 HG LEU A 53 -1.296 -3.595 -0.726 1.00 0.51 H new ATOM 0 HD11 LEU A 53 0.291 -3.443 1.226 1.00 1.53 H new ATOM 0 HD12 LEU A 53 0.967 -4.479 -0.053 1.00 1.53 H new ATOM 0 HD13 LEU A 53 1.550 -2.809 0.140 1.00 1.53 H new ATOM 0 HD21 LEU A 53 -1.220 -1.546 0.641 1.00 1.63 H new ATOM 0 HD22 LEU A 53 0.079 -0.899 -0.389 1.00 1.63 H new ATOM 0 HD23 LEU A 53 -1.545 -1.165 -1.066 1.00 1.63 H new ATOM 861 N SER A 54 0.734 -2.872 -5.162 1.00 0.35 N ATOM 862 CA SER A 54 1.419 -2.463 -6.368 1.00 0.52 C ATOM 863 C SER A 54 0.436 -2.001 -7.448 1.00 0.44 C ATOM 864 O SER A 54 0.584 -0.902 -7.987 1.00 0.49 O ATOM 865 CB SER A 54 2.289 -3.659 -6.785 1.00 0.83 C ATOM 866 OG SER A 54 2.949 -3.438 -7.996 1.00 1.90 O ATOM 0 H SER A 54 1.060 -3.774 -4.815 1.00 0.35 H new ATOM 0 HA SER A 54 2.050 -1.590 -6.204 1.00 0.52 H new ATOM 0 HB2 SER A 54 3.023 -3.861 -6.005 1.00 0.83 H new ATOM 0 HB3 SER A 54 1.664 -4.548 -6.871 1.00 0.83 H new ATOM 0 HG SER A 54 3.226 -2.500 -8.051 1.00 1.90 H new ATOM 872 N LYS A 55 -0.593 -2.807 -7.728 1.00 0.40 N ATOM 873 CA LYS A 55 -1.657 -2.396 -8.631 1.00 0.43 C ATOM 874 C LYS A 55 -2.336 -1.128 -8.100 1.00 0.45 C ATOM 875 O LYS A 55 -2.370 -0.107 -8.790 1.00 0.61 O ATOM 876 CB LYS A 55 -2.663 -3.540 -8.825 1.00 0.70 C ATOM 877 CG LYS A 55 -2.038 -4.704 -9.610 1.00 1.34 C ATOM 878 CD LYS A 55 -3.042 -5.832 -9.895 1.00 2.48 C ATOM 879 CE LYS A 55 -3.527 -6.513 -8.605 1.00 3.87 C ATOM 880 NZ LYS A 55 -4.370 -7.697 -8.872 1.00 5.17 N ATOM 0 H LYS A 55 -0.706 -3.744 -7.341 1.00 0.40 H new ATOM 0 HA LYS A 55 -1.231 -2.163 -9.607 1.00 0.43 H new ATOM 0 HB2 LYS A 55 -3.005 -3.896 -7.853 1.00 0.70 H new ATOM 0 HB3 LYS A 55 -3.540 -3.170 -9.356 1.00 0.70 H new ATOM 0 HG2 LYS A 55 -1.641 -4.329 -10.553 1.00 1.34 H new ATOM 0 HG3 LYS A 55 -1.196 -5.106 -9.047 1.00 1.34 H new ATOM 0 HD2 LYS A 55 -3.898 -5.427 -10.435 1.00 2.48 H new ATOM 0 HD3 LYS A 55 -2.578 -6.575 -10.544 1.00 2.48 H new ATOM 0 HE2 LYS A 55 -2.664 -6.812 -8.010 1.00 3.87 H new ATOM 0 HE3 LYS A 55 -4.092 -5.796 -8.010 1.00 3.87 H new ATOM 0 HZ1 LYS A 55 -4.671 -8.119 -7.971 1.00 5.17 H new ATOM 0 HZ2 LYS A 55 -5.208 -7.411 -9.417 1.00 5.17 H new ATOM 0 HZ3 LYS A 55 -3.825 -8.395 -9.417 1.00 5.17 H new ATOM 894 N ALA A 56 -2.863 -1.173 -6.872 1.00 0.44 N ATOM 895 CA ALA A 56 -3.644 -0.083 -6.303 1.00 0.52 C ATOM 896 C ALA A 56 -2.885 1.235 -6.181 1.00 0.64 C ATOM 897 O ALA A 56 -3.502 2.301 -6.139 1.00 0.95 O ATOM 898 CB ALA A 56 -4.225 -0.505 -4.956 1.00 0.48 C ATOM 0 H ALA A 56 -2.756 -1.972 -6.247 1.00 0.44 H new ATOM 0 HA ALA A 56 -4.450 0.116 -7.009 1.00 0.52 H new ATOM 0 HB1 ALA A 56 -4.807 0.316 -4.538 1.00 0.48 H new ATOM 0 HB2 ALA A 56 -4.869 -1.374 -5.094 1.00 0.48 H new ATOM 0 HB3 ALA A 56 -3.414 -0.759 -4.273 1.00 0.48 H new ATOM 904 N LEU A 57 -1.558 1.158 -6.156 1.00 0.50 N ATOM 905 CA LEU A 57 -0.663 2.302 -6.058 1.00 0.55 C ATOM 906 C LEU A 57 0.010 2.644 -7.399 1.00 0.62 C ATOM 907 O LEU A 57 0.786 3.599 -7.451 1.00 0.72 O ATOM 908 CB LEU A 57 0.365 2.034 -4.951 1.00 0.57 C ATOM 909 CG LEU A 57 -0.258 1.798 -3.559 1.00 0.62 C ATOM 910 CD1 LEU A 57 0.859 1.549 -2.541 1.00 0.92 C ATOM 911 CD2 LEU A 57 -1.142 2.955 -3.076 1.00 0.86 C ATOM 0 H LEU A 57 -1.062 0.268 -6.205 1.00 0.50 H new ATOM 0 HA LEU A 57 -1.251 3.183 -5.799 1.00 0.55 H new ATOM 0 HB2 LEU A 57 0.959 1.162 -5.224 1.00 0.57 H new ATOM 0 HB3 LEU A 57 1.050 2.880 -4.893 1.00 0.57 H new ATOM 0 HG LEU A 57 -0.908 0.928 -3.650 1.00 0.62 H new ATOM 0 HD11 LEU A 57 0.423 1.382 -1.556 1.00 0.92 H new ATOM 0 HD12 LEU A 57 1.433 0.671 -2.838 1.00 0.92 H new ATOM 0 HD13 LEU A 57 1.517 2.417 -2.504 1.00 0.92 H new ATOM 0 HD21 LEU A 57 -1.545 2.718 -2.091 1.00 0.86 H new ATOM 0 HD22 LEU A 57 -0.547 3.866 -3.015 1.00 0.86 H new ATOM 0 HD23 LEU A 57 -1.963 3.103 -3.778 1.00 0.86 H new ATOM 923 N GLN A 58 -0.292 1.907 -8.476 1.00 0.68 N ATOM 924 CA GLN A 58 0.258 2.101 -9.817 1.00 0.83 C ATOM 925 C GLN A 58 1.777 2.315 -9.799 1.00 0.88 C ATOM 926 O GLN A 58 2.268 3.361 -10.224 1.00 0.93 O ATOM 927 CB GLN A 58 -0.449 3.239 -10.577 1.00 0.88 C ATOM 928 CG GLN A 58 -1.943 3.007 -10.836 1.00 1.14 C ATOM 929 CD GLN A 58 -2.800 3.470 -9.667 1.00 1.60 C ATOM 930 OE1 GLN A 58 -3.033 4.660 -9.498 1.00 2.22 O ATOM 931 NE2 GLN A 58 -3.264 2.543 -8.845 1.00 3.10 N ATOM 0 H GLN A 58 -0.952 1.130 -8.432 1.00 0.68 H new ATOM 0 HA GLN A 58 0.065 1.175 -10.358 1.00 0.83 H new ATOM 0 HB2 GLN A 58 -0.332 4.163 -10.011 1.00 0.88 H new ATOM 0 HB3 GLN A 58 0.053 3.385 -11.533 1.00 0.88 H new ATOM 0 HG2 GLN A 58 -2.242 3.540 -11.739 1.00 1.14 H new ATOM 0 HG3 GLN A 58 -2.120 1.947 -11.018 1.00 1.14 H new ATOM 0 HE21 GLN A 58 -3.052 1.560 -9.013 1.00 3.10 H new ATOM 0 HE22 GLN A 58 -3.834 2.812 -8.043 1.00 3.10 H new ATOM 940 N CYS A 59 2.526 1.311 -9.342 1.00 0.93 N ATOM 941 CA CYS A 59 3.980 1.265 -9.468 1.00 0.96 C ATOM 942 C CYS A 59 4.418 -0.181 -9.270 1.00 1.06 C ATOM 943 O CYS A 59 3.611 -0.991 -8.825 1.00 1.28 O ATOM 944 CB CYS A 59 4.664 2.213 -8.475 1.00 1.05 C ATOM 945 SG CYS A 59 4.607 1.545 -6.797 1.00 1.33 S ATOM 0 H CYS A 59 2.133 0.497 -8.868 1.00 0.93 H new ATOM 0 HA CYS A 59 4.281 1.608 -10.458 1.00 0.96 H new ATOM 0 HB2 CYS A 59 5.701 2.371 -8.772 1.00 1.05 H new ATOM 0 HB3 CYS A 59 4.174 3.186 -8.500 1.00 1.05 H new ATOM 0 HG CYS A 59 5.186 0.381 -6.773 1.00 1.33 H new ATOM 951 N SER A 60 5.659 -0.530 -9.621 1.00 0.99 N ATOM 952 CA SER A 60 6.119 -1.914 -9.564 1.00 0.94 C ATOM 953 C SER A 60 6.191 -2.400 -8.109 1.00 0.78 C ATOM 954 O SER A 60 6.274 -1.577 -7.193 1.00 0.80 O ATOM 955 CB SER A 60 7.467 -2.026 -10.288 1.00 1.15 C ATOM 956 OG SER A 60 8.470 -1.370 -9.550 1.00 1.64 O ATOM 0 H SER A 60 6.363 0.132 -9.948 1.00 0.99 H new ATOM 0 HA SER A 60 5.408 -2.565 -10.073 1.00 0.94 H new ATOM 0 HB2 SER A 60 7.731 -3.075 -10.421 1.00 1.15 H new ATOM 0 HB3 SER A 60 7.391 -1.587 -11.283 1.00 1.15 H new ATOM 0 HG SER A 60 9.260 -1.947 -9.486 1.00 1.64 H new ATOM 962 N PRO A 61 6.154 -3.723 -7.876 1.00 0.71 N ATOM 963 CA PRO A 61 6.261 -4.278 -6.539 1.00 0.65 C ATOM 964 C PRO A 61 7.659 -4.041 -5.964 1.00 0.75 C ATOM 965 O PRO A 61 7.799 -3.530 -4.853 1.00 0.75 O ATOM 966 CB PRO A 61 5.922 -5.766 -6.686 1.00 0.66 C ATOM 967 CG PRO A 61 6.251 -6.090 -8.140 1.00 0.70 C ATOM 968 CD PRO A 61 5.926 -4.780 -8.854 1.00 0.73 C ATOM 0 HA PRO A 61 5.580 -3.801 -5.834 1.00 0.65 H new ATOM 0 HB2 PRO A 61 6.509 -6.377 -6.000 1.00 0.66 H new ATOM 0 HB3 PRO A 61 4.872 -5.958 -6.464 1.00 0.66 H new ATOM 0 HG2 PRO A 61 7.296 -6.372 -8.266 1.00 0.70 H new ATOM 0 HG3 PRO A 61 5.650 -6.917 -8.517 1.00 0.70 H new ATOM 0 HD2 PRO A 61 6.561 -4.645 -9.730 1.00 0.73 H new ATOM 0 HD3 PRO A 61 4.894 -4.772 -9.204 1.00 0.73 H new ATOM 976 N ASP A 62 8.694 -4.403 -6.727 1.00 0.96 N ATOM 977 CA ASP A 62 10.085 -4.388 -6.283 1.00 1.39 C ATOM 978 C ASP A 62 10.466 -3.015 -5.731 1.00 1.34 C ATOM 979 O ASP A 62 11.086 -2.919 -4.674 1.00 1.49 O ATOM 980 CB ASP A 62 11.015 -4.789 -7.434 1.00 1.91 C ATOM 981 CG ASP A 62 11.097 -3.693 -8.479 1.00 1.86 C ATOM 982 OD1 ASP A 62 10.047 -3.441 -9.115 1.00 2.28 O ATOM 983 OD2 ASP A 62 12.163 -3.045 -8.575 1.00 2.67 O ATOM 0 H ASP A 62 8.583 -4.721 -7.690 1.00 0.96 H new ATOM 0 HA ASP A 62 10.197 -5.115 -5.479 1.00 1.39 H new ATOM 0 HB2 ASP A 62 12.011 -4.999 -7.044 1.00 1.91 H new ATOM 0 HB3 ASP A 62 10.653 -5.708 -7.895 1.00 1.91 H new ATOM 988 N TYR A 63 10.045 -1.958 -6.432 1.00 1.32 N ATOM 989 CA TYR A 63 10.211 -0.566 -6.048 1.00 1.39 C ATOM 990 C TYR A 63 9.905 -0.377 -4.568 1.00 1.16 C ATOM 991 O TYR A 63 10.609 0.343 -3.871 1.00 1.27 O ATOM 992 CB TYR A 63 9.346 0.297 -6.985 1.00 1.60 C ATOM 993 CG TYR A 63 9.330 1.801 -6.773 1.00 1.84 C ATOM 994 CD1 TYR A 63 8.707 2.322 -5.624 1.00 1.94 C ATOM 995 CD2 TYR A 63 9.641 2.675 -7.836 1.00 3.08 C ATOM 996 CE1 TYR A 63 8.563 3.704 -5.465 1.00 1.96 C ATOM 997 CE2 TYR A 63 9.460 4.065 -7.688 1.00 3.40 C ATOM 998 CZ TYR A 63 9.032 4.580 -6.455 1.00 2.39 C ATOM 999 OH TYR A 63 8.900 5.919 -6.253 1.00 2.76 O ATOM 0 H TYR A 63 9.558 -2.062 -7.322 1.00 1.32 H new ATOM 0 HA TYR A 63 11.246 -0.244 -6.165 1.00 1.39 H new ATOM 0 HB2 TYR A 63 9.675 0.109 -8.007 1.00 1.60 H new ATOM 0 HB3 TYR A 63 8.319 -0.060 -6.910 1.00 1.60 H new ATOM 0 HD1 TYR A 63 8.338 1.652 -4.862 1.00 1.94 H new ATOM 0 HD2 TYR A 63 10.019 2.278 -8.766 1.00 3.08 H new ATOM 0 HE1 TYR A 63 8.090 4.098 -4.578 1.00 1.96 H new ATOM 0 HE2 TYR A 63 9.650 4.729 -8.518 1.00 3.40 H new ATOM 0 HH TYR A 63 9.269 6.404 -7.021 1.00 2.76 H new ATOM 1009 N LEU A 64 8.862 -1.015 -4.060 1.00 0.99 N ATOM 1010 CA LEU A 64 8.386 -0.721 -2.721 1.00 1.05 C ATOM 1011 C LEU A 64 9.177 -1.505 -1.672 1.00 1.30 C ATOM 1012 O LEU A 64 9.207 -1.097 -0.513 1.00 1.55 O ATOM 1013 CB LEU A 64 6.893 -1.044 -2.677 1.00 1.10 C ATOM 1014 CG LEU A 64 6.122 -0.237 -3.737 1.00 1.14 C ATOM 1015 CD1 LEU A 64 4.905 -1.050 -4.190 1.00 1.10 C ATOM 1016 CD2 LEU A 64 5.649 1.088 -3.153 1.00 1.73 C ATOM 0 H LEU A 64 8.333 -1.735 -4.552 1.00 0.99 H new ATOM 0 HA LEU A 64 8.536 0.332 -2.484 1.00 1.05 H new ATOM 0 HB2 LEU A 64 6.743 -2.110 -2.847 1.00 1.10 H new ATOM 0 HB3 LEU A 64 6.498 -0.820 -1.686 1.00 1.10 H new ATOM 0 HG LEU A 64 6.780 -0.035 -4.582 1.00 1.14 H new ATOM 0 HD11 LEU A 64 4.351 -0.488 -4.941 1.00 1.10 H new ATOM 0 HD12 LEU A 64 5.238 -1.996 -4.617 1.00 1.10 H new ATOM 0 HD13 LEU A 64 4.259 -1.246 -3.334 1.00 1.10 H new ATOM 0 HD21 LEU A 64 5.105 1.648 -3.914 1.00 1.73 H new ATOM 0 HD22 LEU A 64 4.992 0.898 -2.304 1.00 1.73 H new ATOM 0 HD23 LEU A 64 6.511 1.668 -2.822 1.00 1.73 H new