USER MOD reduce.3.24.130724 H: found=0, std=0, add=497, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 498 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 26 THR OG1 : rot 140:sc= 1.42 USER MOD Set 1.2: A 27 THR OG1 : rot 37:sc= 0.0649 USER MOD Set 1.3: A 30 SER OG : rot 167:sc= 1.27 USER MOD Set 2.1: A 3 SER OG : rot 180:sc= 0.268 USER MOD Set 2.2: A 4 SER OG : rot 180:sc= 0.00952 USER MOD Single : A 7 LYS NZ :NH3+ 155:sc= -0.0796 (180deg=-0.434) USER MOD Single : A 8 SER OG : rot 84:sc= 0.639 USER MOD Single : A 9 LYS NZ :NH3+ 167:sc= 1.19 (180deg=1.13) USER MOD Single : A 12 GLN : amide:sc= -0.26 X(o=-0.26,f=-0.2) USER MOD Single : A 16 ASN : amide:sc= 0.308 K(o=0.31,f=-8.1!) USER MOD Single : A 17 GLN : amide:sc= -0.113 K(o=-0.11,f=-4.2!) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0389) USER MOD Single : A 28 GLN : amide:sc=-0.00401 K(o=-0.004,f=-4.4!) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.322 X(o=-0.32,f=-0.32) USER MOD Single : A 36 ASN : amide:sc= -3.05 K(o=-3,f=-0.28) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.174) USER MOD Single : A 50 SER OG : rot -78:sc= 1.07 USER MOD Single : A 55 SER OG : rot 180:sc= 0.0778 USER MOD Single : A 61 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 12 N ILE A 2 -2.499 8.987 0.912 1.00 0.98 N ATOM 13 CA ILE A 2 -2.274 7.583 0.604 1.00 0.94 C ATOM 14 C ILE A 2 -1.399 6.915 1.667 1.00 0.74 C ATOM 15 O ILE A 2 -1.630 5.761 1.998 1.00 0.74 O ATOM 16 CB ILE A 2 -1.794 7.405 -0.845 1.00 1.32 C ATOM 17 CG1 ILE A 2 -1.667 5.918 -1.219 1.00 2.07 C ATOM 18 CG2 ILE A 2 -0.486 8.133 -1.166 1.00 2.16 C ATOM 19 CD1 ILE A 2 -2.112 5.683 -2.662 1.00 2.63 C ATOM 0 HA ILE A 2 -3.222 7.047 0.651 1.00 0.94 H new ATOM 0 HB ILE A 2 -2.569 7.871 -1.453 1.00 1.32 H new ATOM 0 HG12 ILE A 2 -0.634 5.594 -1.095 1.00 2.07 H new ATOM 0 HG13 ILE A 2 -2.274 5.315 -0.543 1.00 2.07 H new ATOM 0 HG21 ILE A 2 -0.217 7.956 -2.207 1.00 2.16 H new ATOM 0 HG22 ILE A 2 -0.615 9.203 -1.001 1.00 2.16 H new ATOM 0 HG23 ILE A 2 0.307 7.759 -0.518 1.00 2.16 H new ATOM 0 HD11 ILE A 2 -2.014 4.625 -2.905 1.00 2.63 H new ATOM 0 HD12 ILE A 2 -3.153 5.987 -2.776 1.00 2.63 H new ATOM 0 HD13 ILE A 2 -1.487 6.270 -3.336 1.00 2.63 H new ATOM 31 N SER A 3 -0.493 7.670 2.285 1.00 0.72 N ATOM 32 CA SER A 3 0.299 7.244 3.429 1.00 0.67 C ATOM 33 C SER A 3 -0.594 6.631 4.503 1.00 0.50 C ATOM 34 O SER A 3 -0.524 5.441 4.817 1.00 0.51 O ATOM 35 CB SER A 3 1.015 8.482 3.982 1.00 0.96 C ATOM 36 OG SER A 3 0.081 9.550 4.095 1.00 2.52 O ATOM 0 H SER A 3 -0.286 8.625 1.991 1.00 0.72 H new ATOM 0 HA SER A 3 1.020 6.485 3.126 1.00 0.67 H new ATOM 0 HB2 SER A 3 1.452 8.260 4.956 1.00 0.96 H new ATOM 0 HB3 SER A 3 1.835 8.768 3.323 1.00 0.96 H new ATOM 0 HG SER A 3 0.533 10.344 4.450 1.00 2.52 H new ATOM 42 N SER A 4 -1.440 7.488 5.067 1.00 0.54 N ATOM 43 CA SER A 4 -2.383 7.136 6.099 1.00 0.58 C ATOM 44 C SER A 4 -3.274 5.994 5.627 1.00 0.53 C ATOM 45 O SER A 4 -3.481 5.057 6.376 1.00 0.51 O ATOM 46 CB SER A 4 -3.183 8.378 6.492 1.00 0.74 C ATOM 47 OG SER A 4 -2.285 9.453 6.707 1.00 2.21 O ATOM 0 H SER A 4 -1.482 8.473 4.804 1.00 0.54 H new ATOM 0 HA SER A 4 -1.859 6.782 6.986 1.00 0.58 H new ATOM 0 HB2 SER A 4 -3.894 8.632 5.706 1.00 0.74 H new ATOM 0 HB3 SER A 4 -3.762 8.184 7.395 1.00 0.74 H new ATOM 0 HG SER A 4 -2.789 10.255 6.958 1.00 2.21 H new ATOM 53 N ARG A 5 -3.785 6.031 4.395 1.00 0.61 N ATOM 54 CA ARG A 5 -4.601 4.931 3.879 1.00 0.65 C ATOM 55 C ARG A 5 -3.847 3.588 3.940 1.00 0.54 C ATOM 56 O ARG A 5 -4.306 2.638 4.579 1.00 0.50 O ATOM 57 CB ARG A 5 -5.061 5.275 2.457 1.00 0.87 C ATOM 58 CG ARG A 5 -6.176 6.333 2.442 1.00 1.06 C ATOM 59 CD ARG A 5 -6.058 7.379 1.326 1.00 1.51 C ATOM 60 NE ARG A 5 -5.836 6.793 -0.006 1.00 1.05 N ATOM 61 CZ ARG A 5 -5.897 7.494 -1.154 1.00 1.65 C ATOM 62 NH1 ARG A 5 -6.074 8.818 -1.134 1.00 2.78 N ATOM 63 NH2 ARG A 5 -5.828 6.863 -2.321 1.00 2.29 N ATOM 0 H ARG A 5 -3.650 6.803 3.742 1.00 0.61 H new ATOM 0 HA ARG A 5 -5.481 4.808 4.510 1.00 0.65 H new ATOM 0 HB2 ARG A 5 -4.210 5.639 1.881 1.00 0.87 H new ATOM 0 HB3 ARG A 5 -5.416 4.370 1.964 1.00 0.87 H new ATOM 0 HG2 ARG A 5 -7.136 5.827 2.345 1.00 1.06 H new ATOM 0 HG3 ARG A 5 -6.182 6.847 3.403 1.00 1.06 H new ATOM 0 HD2 ARG A 5 -6.968 7.979 1.303 1.00 1.51 H new ATOM 0 HD3 ARG A 5 -5.236 8.056 1.558 1.00 1.51 H new ATOM 0 HE ARG A 5 -5.623 5.797 -0.063 1.00 1.05 H new ATOM 0 HH11 ARG A 5 -6.164 9.307 -0.243 1.00 2.78 H new ATOM 0 HH12 ARG A 5 -6.119 9.340 -2.009 1.00 2.78 H new ATOM 0 HH21 ARG A 5 -5.729 5.848 -2.347 1.00 2.29 H new ATOM 0 HH22 ARG A 5 -5.874 7.393 -3.191 1.00 2.29 H new ATOM 77 N VAL A 6 -2.683 3.511 3.292 1.00 0.54 N ATOM 78 CA VAL A 6 -1.846 2.319 3.278 1.00 0.54 C ATOM 79 C VAL A 6 -1.594 1.836 4.717 1.00 0.43 C ATOM 80 O VAL A 6 -1.882 0.684 5.054 1.00 0.47 O ATOM 81 CB VAL A 6 -0.547 2.612 2.495 1.00 0.64 C ATOM 82 CG1 VAL A 6 0.454 1.468 2.639 1.00 0.71 C ATOM 83 CG2 VAL A 6 -0.799 2.802 0.991 1.00 0.83 C ATOM 0 H VAL A 6 -2.294 4.287 2.757 1.00 0.54 H new ATOM 0 HA VAL A 6 -2.352 1.502 2.763 1.00 0.54 H new ATOM 0 HB VAL A 6 -0.152 3.534 2.922 1.00 0.64 H new ATOM 0 HG11 VAL A 6 1.358 1.703 2.077 1.00 0.71 H new ATOM 0 HG12 VAL A 6 0.705 1.334 3.691 1.00 0.71 H new ATOM 0 HG13 VAL A 6 0.014 0.549 2.251 1.00 0.71 H new ATOM 0 HG21 VAL A 6 0.146 3.005 0.487 1.00 0.83 H new ATOM 0 HG22 VAL A 6 -1.242 1.896 0.579 1.00 0.83 H new ATOM 0 HG23 VAL A 6 -1.479 3.640 0.839 1.00 0.83 H new ATOM 93 N LYS A 7 -1.064 2.707 5.577 1.00 0.37 N ATOM 94 CA LYS A 7 -0.687 2.316 6.928 1.00 0.41 C ATOM 95 C LYS A 7 -1.930 1.945 7.762 1.00 0.38 C ATOM 96 O LYS A 7 -1.902 0.970 8.507 1.00 0.41 O ATOM 97 CB LYS A 7 0.178 3.426 7.544 1.00 0.57 C ATOM 98 CG LYS A 7 1.224 2.909 8.542 1.00 1.04 C ATOM 99 CD LYS A 7 0.601 2.509 9.889 1.00 2.30 C ATOM 100 CE LYS A 7 1.430 2.968 11.100 1.00 2.61 C ATOM 101 NZ LYS A 7 1.586 4.438 11.152 1.00 2.40 N ATOM 0 H LYS A 7 -0.888 3.687 5.358 1.00 0.37 H new ATOM 0 HA LYS A 7 -0.081 1.410 6.911 1.00 0.41 H new ATOM 0 HB2 LYS A 7 0.686 3.965 6.744 1.00 0.57 H new ATOM 0 HB3 LYS A 7 -0.470 4.142 8.049 1.00 0.57 H new ATOM 0 HG2 LYS A 7 1.738 2.049 8.113 1.00 1.04 H new ATOM 0 HG3 LYS A 7 1.977 3.680 8.707 1.00 1.04 H new ATOM 0 HD2 LYS A 7 -0.400 2.935 9.960 1.00 2.30 H new ATOM 0 HD3 LYS A 7 0.490 1.425 9.923 1.00 2.30 H new ATOM 0 HE2 LYS A 7 0.951 2.624 12.016 1.00 2.61 H new ATOM 0 HE3 LYS A 7 2.415 2.502 11.061 1.00 2.61 H new ATOM 0 HZ1 LYS A 7 1.756 4.735 12.134 1.00 2.40 H new ATOM 0 HZ2 LYS A 7 2.392 4.723 10.560 1.00 2.40 H new ATOM 0 HZ3 LYS A 7 0.720 4.892 10.799 1.00 2.40 H new ATOM 115 N SER A 8 -3.037 2.679 7.626 1.00 0.43 N ATOM 116 CA SER A 8 -4.307 2.365 8.278 1.00 0.53 C ATOM 117 C SER A 8 -4.715 0.927 7.985 1.00 0.51 C ATOM 118 O SER A 8 -5.047 0.174 8.905 1.00 0.53 O ATOM 119 CB SER A 8 -5.433 3.303 7.816 1.00 0.65 C ATOM 120 OG SER A 8 -5.315 4.572 8.429 1.00 1.41 O ATOM 0 H SER A 8 -3.075 3.520 7.051 1.00 0.43 H new ATOM 0 HA SER A 8 -4.157 2.501 9.349 1.00 0.53 H new ATOM 0 HB2 SER A 8 -5.398 3.413 6.732 1.00 0.65 H new ATOM 0 HB3 SER A 8 -6.401 2.865 8.061 1.00 0.65 H new ATOM 0 HG SER A 8 -4.680 5.122 7.924 1.00 1.41 H new ATOM 126 N LYS A 9 -4.702 0.534 6.706 1.00 0.50 N ATOM 127 CA LYS A 9 -5.096 -0.818 6.390 1.00 0.49 C ATOM 128 C LYS A 9 -4.084 -1.783 7.001 1.00 0.43 C ATOM 129 O LYS A 9 -4.475 -2.845 7.476 1.00 0.50 O ATOM 130 CB LYS A 9 -5.241 -0.984 4.880 1.00 0.57 C ATOM 131 CG LYS A 9 -6.692 -1.222 4.470 1.00 0.97 C ATOM 132 CD LYS A 9 -7.125 -2.652 4.850 1.00 1.17 C ATOM 133 CE LYS A 9 -8.553 -2.770 5.392 1.00 1.01 C ATOM 134 NZ LYS A 9 -9.574 -2.576 4.342 1.00 1.84 N ATOM 0 H LYS A 9 -4.433 1.115 5.912 1.00 0.50 H new ATOM 0 HA LYS A 9 -6.072 -1.045 6.819 1.00 0.49 H new ATOM 0 HB2 LYS A 9 -4.864 -0.093 4.379 1.00 0.57 H new ATOM 0 HB3 LYS A 9 -4.628 -1.821 4.546 1.00 0.57 H new ATOM 0 HG2 LYS A 9 -7.340 -0.496 4.961 1.00 0.97 H new ATOM 0 HG3 LYS A 9 -6.803 -1.074 3.396 1.00 0.97 H new ATOM 0 HD2 LYS A 9 -7.031 -3.290 3.971 1.00 1.17 H new ATOM 0 HD3 LYS A 9 -6.434 -3.038 5.599 1.00 1.17 H new ATOM 0 HE2 LYS A 9 -8.686 -3.752 5.847 1.00 1.01 H new ATOM 0 HE3 LYS A 9 -8.702 -2.031 6.180 1.00 1.01 H new ATOM 0 HZ1 LYS A 9 -10.502 -2.878 4.700 1.00 1.84 H new ATOM 0 HZ2 LYS A 9 -9.615 -1.571 4.079 1.00 1.84 H new ATOM 0 HZ3 LYS A 9 -9.324 -3.142 3.506 1.00 1.84 H new ATOM 148 N ARG A 10 -2.801 -1.402 7.020 1.00 0.36 N ATOM 149 CA ARG A 10 -1.755 -2.201 7.636 1.00 0.37 C ATOM 150 C ARG A 10 -2.115 -2.526 9.080 1.00 0.44 C ATOM 151 O ARG A 10 -1.994 -3.676 9.495 1.00 0.51 O ATOM 152 CB ARG A 10 -0.413 -1.461 7.579 1.00 0.40 C ATOM 153 CG ARG A 10 0.753 -2.450 7.631 1.00 0.76 C ATOM 154 CD ARG A 10 1.425 -2.505 6.264 1.00 1.25 C ATOM 155 NE ARG A 10 2.160 -1.252 6.015 1.00 1.32 N ATOM 156 CZ ARG A 10 2.252 -0.606 4.848 1.00 2.58 C ATOM 157 NH1 ARG A 10 1.693 -1.091 3.741 1.00 3.94 N ATOM 158 NH2 ARG A 10 2.905 0.544 4.797 1.00 2.62 N ATOM 0 H ARG A 10 -2.467 -0.531 6.607 1.00 0.36 H new ATOM 0 HA ARG A 10 -1.663 -3.135 7.081 1.00 0.37 H new ATOM 0 HB2 ARG A 10 -0.356 -0.872 6.664 1.00 0.40 H new ATOM 0 HB3 ARG A 10 -0.341 -0.763 8.413 1.00 0.40 H new ATOM 0 HG2 ARG A 10 1.472 -2.143 8.391 1.00 0.76 H new ATOM 0 HG3 ARG A 10 0.394 -3.440 7.913 1.00 0.76 H new ATOM 0 HD2 ARG A 10 2.109 -3.353 6.219 1.00 1.25 H new ATOM 0 HD3 ARG A 10 0.676 -2.658 5.487 1.00 1.25 H new ATOM 0 HE ARG A 10 2.646 -0.837 6.810 1.00 1.32 H new ATOM 0 HH11 ARG A 10 1.181 -1.973 3.772 1.00 3.94 H new ATOM 0 HH12 ARG A 10 1.776 -0.581 2.862 1.00 3.94 H new ATOM 0 HH21 ARG A 10 3.330 0.927 5.641 1.00 2.62 H new ATOM 0 HH22 ARG A 10 2.983 1.047 3.913 1.00 2.62 H new ATOM 172 N ILE A 11 -2.561 -1.515 9.833 1.00 0.50 N ATOM 173 CA ILE A 11 -2.953 -1.700 11.223 1.00 0.62 C ATOM 174 C ILE A 11 -4.186 -2.589 11.318 1.00 0.66 C ATOM 175 O ILE A 11 -4.189 -3.548 12.082 1.00 0.77 O ATOM 176 CB ILE A 11 -3.159 -0.358 11.932 1.00 0.67 C ATOM 177 CG1 ILE A 11 -1.888 0.502 11.875 1.00 0.81 C ATOM 178 CG2 ILE A 11 -3.575 -0.594 13.393 1.00 0.99 C ATOM 179 CD1 ILE A 11 -0.570 -0.263 12.050 1.00 1.73 C ATOM 0 H ILE A 11 -2.658 -0.557 9.495 1.00 0.50 H new ATOM 0 HA ILE A 11 -2.139 -2.206 11.741 1.00 0.62 H new ATOM 0 HB ILE A 11 -3.953 0.181 11.415 1.00 0.67 H new ATOM 0 HG12 ILE A 11 -1.863 1.021 10.917 1.00 0.81 H new ATOM 0 HG13 ILE A 11 -1.951 1.266 12.650 1.00 0.81 H new ATOM 0 HG21 ILE A 11 -3.719 0.365 13.890 1.00 0.99 H new ATOM 0 HG22 ILE A 11 -4.506 -1.160 13.419 1.00 0.99 H new ATOM 0 HG23 ILE A 11 -2.795 -1.155 13.907 1.00 0.99 H new ATOM 0 HD11 ILE A 11 0.266 0.434 11.994 1.00 1.73 H new ATOM 0 HD12 ILE A 11 -0.564 -0.760 13.020 1.00 1.73 H new ATOM 0 HD13 ILE A 11 -0.474 -1.008 11.260 1.00 1.73 H new ATOM 191 N GLN A 12 -5.231 -2.286 10.544 1.00 0.64 N ATOM 192 CA GLN A 12 -6.424 -3.135 10.523 1.00 0.77 C ATOM 193 C GLN A 12 -6.089 -4.605 10.216 1.00 0.77 C ATOM 194 O GLN A 12 -6.696 -5.509 10.782 1.00 0.94 O ATOM 195 CB GLN A 12 -7.473 -2.570 9.552 1.00 0.85 C ATOM 196 CG GLN A 12 -8.360 -1.511 10.222 1.00 1.76 C ATOM 197 CD GLN A 12 -9.304 -2.143 11.244 1.00 2.31 C ATOM 198 OE1 GLN A 12 -10.302 -2.750 10.872 1.00 2.90 O ATOM 199 NE2 GLN A 12 -9.002 -2.019 12.533 1.00 3.69 N ATOM 0 H GLN A 12 -5.276 -1.471 9.932 1.00 0.64 H new ATOM 0 HA GLN A 12 -6.853 -3.125 11.525 1.00 0.77 H new ATOM 0 HB2 GLN A 12 -6.971 -2.131 8.690 1.00 0.85 H new ATOM 0 HB3 GLN A 12 -8.096 -3.382 9.178 1.00 0.85 H new ATOM 0 HG2 GLN A 12 -7.733 -0.767 10.714 1.00 1.76 H new ATOM 0 HG3 GLN A 12 -8.941 -0.987 9.463 1.00 1.76 H new ATOM 0 HE21 GLN A 12 -8.165 -1.508 12.814 1.00 3.69 H new ATOM 0 HE22 GLN A 12 -9.607 -2.435 13.241 1.00 3.69 H new ATOM 208 N LEU A 13 -5.125 -4.843 9.326 1.00 0.62 N ATOM 209 CA LEU A 13 -4.624 -6.174 8.997 1.00 0.67 C ATOM 210 C LEU A 13 -3.709 -6.717 10.094 1.00 0.69 C ATOM 211 O LEU A 13 -3.639 -7.926 10.305 1.00 0.78 O ATOM 212 CB LEU A 13 -3.893 -6.097 7.651 1.00 0.66 C ATOM 213 CG LEU A 13 -4.804 -6.267 6.420 1.00 0.79 C ATOM 214 CD1 LEU A 13 -4.644 -7.673 5.820 1.00 1.66 C ATOM 215 CD2 LEU A 13 -6.294 -5.958 6.651 1.00 1.82 C ATOM 0 H LEU A 13 -4.662 -4.099 8.804 1.00 0.62 H new ATOM 0 HA LEU A 13 -5.461 -6.868 8.922 1.00 0.67 H new ATOM 0 HB2 LEU A 13 -3.385 -5.135 7.582 1.00 0.66 H new ATOM 0 HB3 LEU A 13 -3.122 -6.867 7.626 1.00 0.66 H new ATOM 0 HG LEU A 13 -4.461 -5.508 5.717 1.00 0.79 H new ATOM 0 HD11 LEU A 13 -5.295 -7.774 4.952 1.00 1.66 H new ATOM 0 HD12 LEU A 13 -3.608 -7.823 5.516 1.00 1.66 H new ATOM 0 HD13 LEU A 13 -4.915 -8.420 6.566 1.00 1.66 H new ATOM 0 HD21 LEU A 13 -6.845 -6.109 5.723 1.00 1.82 H new ATOM 0 HD22 LEU A 13 -6.689 -6.623 7.419 1.00 1.82 H new ATOM 0 HD23 LEU A 13 -6.405 -4.923 6.975 1.00 1.82 H new ATOM 227 N GLY A 14 -2.993 -5.828 10.774 1.00 0.64 N ATOM 228 CA GLY A 14 -2.059 -6.155 11.836 1.00 0.67 C ATOM 229 C GLY A 14 -0.712 -6.590 11.269 1.00 0.62 C ATOM 230 O GLY A 14 -0.014 -7.378 11.902 1.00 0.55 O ATOM 0 H GLY A 14 -3.052 -4.826 10.592 1.00 0.64 H new ATOM 0 HA2 GLY A 14 -1.922 -5.289 12.483 1.00 0.67 H new ATOM 0 HA3 GLY A 14 -2.471 -6.952 12.454 1.00 0.67 H new ATOM 234 N LEU A 15 -0.347 -6.077 10.087 1.00 0.72 N ATOM 235 CA LEU A 15 0.935 -6.372 9.457 1.00 0.65 C ATOM 236 C LEU A 15 1.832 -5.136 9.527 1.00 0.55 C ATOM 237 O LEU A 15 1.480 -4.135 10.153 1.00 0.57 O ATOM 238 CB LEU A 15 0.733 -6.841 8.005 1.00 0.64 C ATOM 239 CG LEU A 15 -0.186 -8.063 7.847 1.00 0.85 C ATOM 240 CD1 LEU A 15 -0.079 -8.565 6.404 1.00 0.96 C ATOM 241 CD2 LEU A 15 0.156 -9.212 8.803 1.00 0.94 C ATOM 0 H LEU A 15 -0.937 -5.446 9.545 1.00 0.72 H new ATOM 0 HA LEU A 15 1.423 -7.186 9.994 1.00 0.65 H new ATOM 0 HB2 LEU A 15 0.320 -6.016 7.425 1.00 0.64 H new ATOM 0 HB3 LEU A 15 1.706 -7.077 7.575 1.00 0.64 H new ATOM 0 HG LEU A 15 -1.198 -7.742 8.092 1.00 0.85 H new ATOM 0 HD11 LEU A 15 -0.725 -9.433 6.272 1.00 0.96 H new ATOM 0 HD12 LEU A 15 -0.389 -7.775 5.720 1.00 0.96 H new ATOM 0 HD13 LEU A 15 0.953 -8.845 6.192 1.00 0.96 H new ATOM 0 HD21 LEU A 15 -0.532 -10.041 8.637 1.00 0.94 H new ATOM 0 HD22 LEU A 15 1.177 -9.546 8.620 1.00 0.94 H new ATOM 0 HD23 LEU A 15 0.066 -8.867 9.833 1.00 0.94 H new ATOM 253 N ASN A 16 2.978 -5.180 8.846 1.00 0.78 N ATOM 254 CA ASN A 16 3.926 -4.080 8.744 1.00 0.70 C ATOM 255 C ASN A 16 4.446 -3.971 7.313 1.00 0.51 C ATOM 256 O ASN A 16 4.166 -4.822 6.470 1.00 0.49 O ATOM 257 CB ASN A 16 5.083 -4.280 9.724 1.00 0.74 C ATOM 258 CG ASN A 16 6.049 -5.349 9.228 1.00 0.66 C ATOM 259 OD1 ASN A 16 7.114 -5.028 8.713 1.00 1.38 O ATOM 260 ND2 ASN A 16 5.676 -6.617 9.317 1.00 1.70 N ATOM 0 H ASN A 16 3.277 -6.011 8.335 1.00 0.78 H new ATOM 0 HA ASN A 16 3.418 -3.151 9.002 1.00 0.70 H new ATOM 0 HB2 ASN A 16 5.616 -3.339 9.858 1.00 0.74 H new ATOM 0 HB3 ASN A 16 4.691 -4.566 10.700 1.00 0.74 H new ATOM 0 HD21 ASN A 16 6.280 -7.353 8.952 1.00 1.70 H new ATOM 0 HD22 ASN A 16 4.784 -6.857 9.750 1.00 1.70 H new ATOM 267 N GLN A 17 5.197 -2.903 7.051 1.00 0.43 N ATOM 268 CA GLN A 17 5.735 -2.583 5.738 1.00 0.42 C ATOM 269 C GLN A 17 6.548 -3.750 5.160 1.00 0.40 C ATOM 270 O GLN A 17 6.472 -3.989 3.960 1.00 0.52 O ATOM 271 CB GLN A 17 6.566 -1.288 5.802 1.00 0.46 C ATOM 272 CG GLN A 17 5.802 -0.014 5.431 1.00 0.86 C ATOM 273 CD GLN A 17 6.727 1.192 5.244 1.00 1.17 C ATOM 274 OE1 GLN A 17 7.819 1.069 4.701 1.00 2.64 O ATOM 275 NE2 GLN A 17 6.325 2.371 5.701 1.00 0.57 N ATOM 0 H GLN A 17 5.452 -2.222 7.766 1.00 0.43 H new ATOM 0 HA GLN A 17 4.899 -2.416 5.059 1.00 0.42 H new ATOM 0 HB2 GLN A 17 6.961 -1.176 6.812 1.00 0.46 H new ATOM 0 HB3 GLN A 17 7.422 -1.389 5.134 1.00 0.46 H new ATOM 0 HG2 GLN A 17 5.243 -0.185 4.511 1.00 0.86 H new ATOM 0 HG3 GLN A 17 5.073 0.209 6.210 1.00 0.86 H new ATOM 0 HE21 GLN A 17 5.414 2.460 6.151 1.00 0.57 H new ATOM 0 HE22 GLN A 17 6.927 3.188 5.602 1.00 0.57 H new ATOM 284 N ALA A 18 7.304 -4.488 5.979 1.00 0.43 N ATOM 285 CA ALA A 18 8.119 -5.601 5.504 1.00 0.48 C ATOM 286 C ALA A 18 7.237 -6.781 5.068 1.00 0.44 C ATOM 287 O ALA A 18 7.351 -7.277 3.946 1.00 0.47 O ATOM 288 CB ALA A 18 9.130 -6.010 6.581 1.00 0.59 C ATOM 0 H ALA A 18 7.365 -4.329 6.985 1.00 0.43 H new ATOM 0 HA ALA A 18 8.678 -5.280 4.625 1.00 0.48 H new ATOM 0 HB1 ALA A 18 9.733 -6.841 6.217 1.00 0.59 H new ATOM 0 HB2 ALA A 18 9.778 -5.165 6.811 1.00 0.59 H new ATOM 0 HB3 ALA A 18 8.598 -6.315 7.482 1.00 0.59 H new ATOM 294 N GLU A 19 6.329 -7.222 5.944 1.00 0.43 N ATOM 295 CA GLU A 19 5.362 -8.269 5.616 1.00 0.45 C ATOM 296 C GLU A 19 4.558 -7.884 4.378 1.00 0.44 C ATOM 297 O GLU A 19 4.271 -8.710 3.511 1.00 0.47 O ATOM 298 CB GLU A 19 4.396 -8.470 6.779 1.00 0.49 C ATOM 299 CG GLU A 19 4.964 -9.399 7.852 1.00 0.46 C ATOM 300 CD GLU A 19 4.040 -9.416 9.062 1.00 1.74 C ATOM 301 OE1 GLU A 19 3.667 -8.297 9.492 1.00 2.96 O ATOM 302 OE2 GLU A 19 3.704 -10.533 9.502 1.00 2.70 O ATOM 0 H GLU A 19 6.245 -6.864 6.895 1.00 0.43 H new ATOM 0 HA GLU A 19 5.912 -9.190 5.423 1.00 0.45 H new ATOM 0 HB2 GLU A 19 4.162 -7.503 7.225 1.00 0.49 H new ATOM 0 HB3 GLU A 19 3.460 -8.882 6.403 1.00 0.49 H new ATOM 0 HG2 GLU A 19 5.073 -10.407 7.452 1.00 0.46 H new ATOM 0 HG3 GLU A 19 5.958 -9.064 8.147 1.00 0.46 H new ATOM 309 N LEU A 20 4.158 -6.622 4.304 1.00 0.45 N ATOM 310 CA LEU A 20 3.413 -6.147 3.163 1.00 0.50 C ATOM 311 C LEU A 20 4.313 -6.189 1.922 1.00 0.51 C ATOM 312 O LEU A 20 3.886 -6.681 0.882 1.00 0.58 O ATOM 313 CB LEU A 20 2.788 -4.794 3.499 1.00 0.52 C ATOM 314 CG LEU A 20 2.038 -4.161 2.325 1.00 0.95 C ATOM 315 CD1 LEU A 20 3.023 -3.586 1.314 1.00 3.61 C ATOM 316 CD2 LEU A 20 1.004 -5.065 1.658 1.00 2.14 C ATOM 0 H LEU A 20 4.339 -5.918 5.020 1.00 0.45 H new ATOM 0 HA LEU A 20 2.568 -6.791 2.918 1.00 0.50 H new ATOM 0 HB2 LEU A 20 2.100 -4.918 4.335 1.00 0.52 H new ATOM 0 HB3 LEU A 20 3.572 -4.112 3.829 1.00 0.52 H new ATOM 0 HG LEU A 20 1.447 -3.352 2.754 1.00 0.95 H new ATOM 0 HD11 LEU A 20 2.474 -3.139 0.485 1.00 3.61 H new ATOM 0 HD12 LEU A 20 3.636 -2.824 1.796 1.00 3.61 H new ATOM 0 HD13 LEU A 20 3.664 -4.383 0.937 1.00 3.61 H new ATOM 0 HD21 LEU A 20 0.526 -4.528 0.838 1.00 2.14 H new ATOM 0 HD22 LEU A 20 1.497 -5.956 1.270 1.00 2.14 H new ATOM 0 HD23 LEU A 20 0.250 -5.357 2.389 1.00 2.14 H new ATOM 328 N ALA A 21 5.564 -5.729 2.020 1.00 0.50 N ATOM 329 CA ALA A 21 6.533 -5.804 0.934 1.00 0.56 C ATOM 330 C ALA A 21 6.616 -7.215 0.362 1.00 0.52 C ATOM 331 O ALA A 21 6.409 -7.399 -0.838 1.00 0.45 O ATOM 332 CB ALA A 21 7.905 -5.297 1.383 1.00 0.63 C ATOM 0 H ALA A 21 5.931 -5.291 2.865 1.00 0.50 H new ATOM 0 HA ALA A 21 6.188 -5.150 0.134 1.00 0.56 H new ATOM 0 HB1 ALA A 21 8.608 -5.365 0.552 1.00 0.63 H new ATOM 0 HB2 ALA A 21 7.822 -4.259 1.704 1.00 0.63 H new ATOM 0 HB3 ALA A 21 8.264 -5.906 2.213 1.00 0.63 H new ATOM 338 N GLN A 22 6.884 -8.217 1.205 1.00 0.57 N ATOM 339 CA GLN A 22 6.940 -9.589 0.706 1.00 0.59 C ATOM 340 C GLN A 22 5.581 -10.051 0.154 1.00 0.56 C ATOM 341 O GLN A 22 5.552 -10.741 -0.860 1.00 0.58 O ATOM 342 CB GLN A 22 7.567 -10.577 1.707 1.00 0.87 C ATOM 343 CG GLN A 22 7.167 -10.326 3.164 1.00 1.28 C ATOM 344 CD GLN A 22 6.868 -11.599 3.943 1.00 1.99 C ATOM 345 OE1 GLN A 22 7.598 -11.963 4.858 1.00 2.53 O ATOM 346 NE2 GLN A 22 5.773 -12.272 3.603 1.00 3.39 N ATOM 0 H GLN A 22 7.060 -8.109 2.204 1.00 0.57 H new ATOM 0 HA GLN A 22 7.628 -9.585 -0.139 1.00 0.59 H new ATOM 0 HB2 GLN A 22 7.277 -11.591 1.431 1.00 0.87 H new ATOM 0 HB3 GLN A 22 8.652 -10.522 1.624 1.00 0.87 H new ATOM 0 HG2 GLN A 22 7.970 -9.784 3.664 1.00 1.28 H new ATOM 0 HG3 GLN A 22 6.287 -9.683 3.185 1.00 1.28 H new ATOM 0 HE21 GLN A 22 5.188 -11.940 2.836 1.00 3.39 H new ATOM 0 HE22 GLN A 22 5.518 -13.120 4.109 1.00 3.39 H new ATOM 355 N LYS A 23 4.454 -9.665 0.768 1.00 0.54 N ATOM 356 CA LYS A 23 3.125 -9.972 0.227 1.00 0.57 C ATOM 357 C LYS A 23 2.907 -9.395 -1.177 1.00 0.65 C ATOM 358 O LYS A 23 2.362 -10.074 -2.043 1.00 0.79 O ATOM 359 CB LYS A 23 2.030 -9.498 1.195 1.00 0.67 C ATOM 360 CG LYS A 23 1.531 -10.661 2.062 1.00 1.39 C ATOM 361 CD LYS A 23 1.163 -10.201 3.477 1.00 1.65 C ATOM 362 CE LYS A 23 0.676 -11.382 4.330 1.00 1.76 C ATOM 363 NZ LYS A 23 -0.636 -11.890 3.883 1.00 2.62 N ATOM 0 H LYS A 23 4.438 -9.139 1.641 1.00 0.54 H new ATOM 0 HA LYS A 23 3.063 -11.056 0.126 1.00 0.57 H new ATOM 0 HB2 LYS A 23 2.420 -8.704 1.832 1.00 0.67 H new ATOM 0 HB3 LYS A 23 1.198 -9.075 0.632 1.00 0.67 H new ATOM 0 HG2 LYS A 23 0.661 -11.118 1.591 1.00 1.39 H new ATOM 0 HG3 LYS A 23 2.303 -11.429 2.119 1.00 1.39 H new ATOM 0 HD2 LYS A 23 2.030 -9.739 3.950 1.00 1.65 H new ATOM 0 HD3 LYS A 23 0.385 -9.440 3.425 1.00 1.65 H new ATOM 0 HE2 LYS A 23 1.410 -12.187 4.285 1.00 1.76 H new ATOM 0 HE3 LYS A 23 0.607 -11.071 5.372 1.00 1.76 H new ATOM 0 HZ1 LYS A 23 -0.979 -12.605 4.556 1.00 2.62 H new ATOM 0 HZ2 LYS A 23 -1.315 -11.104 3.836 1.00 2.62 H new ATOM 0 HZ3 LYS A 23 -0.539 -12.320 2.941 1.00 2.62 H new ATOM 377 N VAL A 24 3.331 -8.154 -1.406 1.00 0.57 N ATOM 378 CA VAL A 24 3.291 -7.522 -2.719 1.00 0.62 C ATOM 379 C VAL A 24 4.349 -8.139 -3.641 1.00 0.65 C ATOM 380 O VAL A 24 4.175 -8.160 -4.856 1.00 0.77 O ATOM 381 CB VAL A 24 3.458 -6.003 -2.540 1.00 0.53 C ATOM 382 CG1 VAL A 24 3.635 -5.255 -3.863 1.00 0.61 C ATOM 383 CG2 VAL A 24 2.203 -5.442 -1.872 1.00 0.66 C ATOM 0 H VAL A 24 3.716 -7.554 -0.676 1.00 0.57 H new ATOM 0 HA VAL A 24 2.330 -7.698 -3.202 1.00 0.62 H new ATOM 0 HB VAL A 24 4.356 -5.858 -1.940 1.00 0.53 H new ATOM 0 HG11 VAL A 24 3.747 -4.189 -3.666 1.00 0.61 H new ATOM 0 HG12 VAL A 24 4.524 -5.625 -4.374 1.00 0.61 H new ATOM 0 HG13 VAL A 24 2.760 -5.417 -4.493 1.00 0.61 H new ATOM 0 HG21 VAL A 24 2.311 -4.365 -1.740 1.00 0.66 H new ATOM 0 HG22 VAL A 24 1.335 -5.646 -2.499 1.00 0.66 H new ATOM 0 HG23 VAL A 24 2.066 -5.914 -0.899 1.00 0.66 H new ATOM 393 N GLY A 25 5.441 -8.651 -3.074 1.00 0.59 N ATOM 394 CA GLY A 25 6.547 -9.219 -3.826 1.00 0.65 C ATOM 395 C GLY A 25 7.496 -8.106 -4.251 1.00 0.67 C ATOM 396 O GLY A 25 8.046 -8.125 -5.350 1.00 0.81 O ATOM 0 H GLY A 25 5.579 -8.681 -2.064 1.00 0.59 H new ATOM 0 HA2 GLY A 25 7.077 -9.951 -3.217 1.00 0.65 H new ATOM 0 HA3 GLY A 25 6.172 -9.746 -4.703 1.00 0.65 H new ATOM 400 N THR A 26 7.687 -7.130 -3.363 1.00 0.55 N ATOM 401 CA THR A 26 8.643 -6.052 -3.519 1.00 0.57 C ATOM 402 C THR A 26 9.403 -5.891 -2.200 1.00 0.53 C ATOM 403 O THR A 26 9.523 -6.836 -1.423 1.00 0.56 O ATOM 404 CB THR A 26 7.917 -4.781 -3.997 1.00 0.55 C ATOM 405 OG1 THR A 26 8.862 -3.795 -4.372 1.00 0.61 O ATOM 406 CG2 THR A 26 6.941 -4.211 -2.962 1.00 0.43 C ATOM 0 H THR A 26 7.161 -7.073 -2.491 1.00 0.55 H new ATOM 0 HA THR A 26 9.384 -6.270 -4.288 1.00 0.57 H new ATOM 0 HB THR A 26 7.317 -5.071 -4.859 1.00 0.55 H new ATOM 0 HG1 THR A 26 8.552 -3.336 -5.181 1.00 0.61 H new ATOM 0 HG21 THR A 26 6.465 -3.317 -3.365 1.00 0.43 H new ATOM 0 HG22 THR A 26 6.179 -4.956 -2.732 1.00 0.43 H new ATOM 0 HG23 THR A 26 7.484 -3.955 -2.052 1.00 0.43 H new ATOM 414 N THR A 27 9.920 -4.690 -1.963 1.00 0.56 N ATOM 415 CA THR A 27 10.790 -4.343 -0.854 1.00 0.60 C ATOM 416 C THR A 27 10.170 -3.193 -0.070 1.00 0.54 C ATOM 417 O THR A 27 9.518 -2.343 -0.671 1.00 0.52 O ATOM 418 CB THR A 27 12.147 -3.938 -1.442 1.00 0.69 C ATOM 419 OG1 THR A 27 11.961 -3.149 -2.607 1.00 0.72 O ATOM 420 CG2 THR A 27 12.933 -5.191 -1.834 1.00 0.87 C ATOM 0 H THR A 27 9.731 -3.894 -2.573 1.00 0.56 H new ATOM 0 HA THR A 27 10.921 -5.183 -0.172 1.00 0.60 H new ATOM 0 HB THR A 27 12.692 -3.367 -0.690 1.00 0.69 H new ATOM 0 HG1 THR A 27 11.188 -2.559 -2.483 1.00 0.72 H new ATOM 0 HG21 THR A 27 13.897 -4.900 -2.252 1.00 0.87 H new ATOM 0 HG22 THR A 27 13.092 -5.811 -0.952 1.00 0.87 H new ATOM 0 HG23 THR A 27 12.371 -5.755 -2.578 1.00 0.87 H new ATOM 428 N GLN A 28 10.396 -3.144 1.249 1.00 0.57 N ATOM 429 CA GLN A 28 9.901 -2.101 2.145 1.00 0.56 C ATOM 430 C GLN A 28 10.016 -0.705 1.517 1.00 0.53 C ATOM 431 O GLN A 28 9.066 0.073 1.553 1.00 0.50 O ATOM 432 CB GLN A 28 10.633 -2.220 3.491 1.00 0.66 C ATOM 433 CG GLN A 28 10.308 -1.059 4.436 1.00 0.80 C ATOM 434 CD GLN A 28 10.475 -1.447 5.902 1.00 1.14 C ATOM 435 OE1 GLN A 28 9.508 -1.775 6.581 1.00 2.47 O ATOM 436 NE2 GLN A 28 11.705 -1.436 6.404 1.00 1.94 N ATOM 0 H GLN A 28 10.946 -3.853 1.733 1.00 0.57 H new ATOM 0 HA GLN A 28 8.835 -2.243 2.320 1.00 0.56 H new ATOM 0 HB2 GLN A 28 10.360 -3.161 3.968 1.00 0.66 H new ATOM 0 HB3 GLN A 28 11.708 -2.252 3.315 1.00 0.66 H new ATOM 0 HG2 GLN A 28 10.959 -0.214 4.209 1.00 0.80 H new ATOM 0 HG3 GLN A 28 9.284 -0.728 4.264 1.00 0.80 H new ATOM 0 HE21 GLN A 28 12.493 -1.159 5.818 1.00 1.94 H new ATOM 0 HE22 GLN A 28 11.862 -1.705 7.375 1.00 1.94 H new ATOM 445 N GLN A 29 11.155 -0.410 0.888 1.00 0.62 N ATOM 446 CA GLN A 29 11.395 0.850 0.193 1.00 0.65 C ATOM 447 C GLN A 29 10.258 1.215 -0.778 1.00 0.56 C ATOM 448 O GLN A 29 9.817 2.363 -0.848 1.00 0.60 O ATOM 449 CB GLN A 29 12.725 0.754 -0.574 1.00 0.78 C ATOM 450 CG GLN A 29 13.613 1.977 -0.310 1.00 2.08 C ATOM 451 CD GLN A 29 14.465 2.301 -1.528 1.00 2.47 C ATOM 452 OE1 GLN A 29 15.651 1.998 -1.577 1.00 3.48 O ATOM 453 NE2 GLN A 29 13.850 2.916 -2.535 1.00 2.80 N ATOM 0 H GLN A 29 11.947 -1.052 0.848 1.00 0.62 H new ATOM 0 HA GLN A 29 11.439 1.640 0.942 1.00 0.65 H new ATOM 0 HB2 GLN A 29 13.253 -0.152 -0.277 1.00 0.78 H new ATOM 0 HB3 GLN A 29 12.525 0.671 -1.642 1.00 0.78 H new ATOM 0 HG2 GLN A 29 12.991 2.836 -0.057 1.00 2.08 H new ATOM 0 HG3 GLN A 29 14.257 1.786 0.549 1.00 2.08 H new ATOM 0 HE21 GLN A 29 12.861 3.153 -2.460 1.00 2.80 H new ATOM 0 HE22 GLN A 29 14.368 3.150 -3.382 1.00 2.80 H new ATOM 462 N SER A 30 9.800 0.230 -1.552 1.00 0.54 N ATOM 463 CA SER A 30 8.718 0.372 -2.512 1.00 0.59 C ATOM 464 C SER A 30 7.408 0.712 -1.805 1.00 0.61 C ATOM 465 O SER A 30 6.536 1.379 -2.362 1.00 0.90 O ATOM 466 CB SER A 30 8.559 -0.932 -3.281 1.00 0.77 C ATOM 467 OG SER A 30 9.816 -1.337 -3.785 1.00 1.09 O ATOM 0 H SER A 30 10.187 -0.713 -1.523 1.00 0.54 H new ATOM 0 HA SER A 30 8.960 1.184 -3.198 1.00 0.59 H new ATOM 0 HB2 SER A 30 8.151 -1.704 -2.629 1.00 0.77 H new ATOM 0 HB3 SER A 30 7.852 -0.800 -4.100 1.00 0.77 H new ATOM 0 HG SER A 30 9.761 -2.266 -4.093 1.00 1.09 H new ATOM 473 N ILE A 31 7.267 0.228 -0.573 1.00 0.51 N ATOM 474 CA ILE A 31 6.080 0.447 0.215 1.00 0.57 C ATOM 475 C ILE A 31 6.137 1.864 0.777 1.00 0.58 C ATOM 476 O ILE A 31 5.185 2.609 0.585 1.00 0.77 O ATOM 477 CB ILE A 31 5.940 -0.656 1.272 1.00 0.61 C ATOM 478 CG1 ILE A 31 6.196 -2.049 0.671 1.00 1.10 C ATOM 479 CG2 ILE A 31 4.546 -0.597 1.894 1.00 1.01 C ATOM 480 CD1 ILE A 31 5.375 -2.325 -0.596 1.00 0.68 C ATOM 0 H ILE A 31 7.981 -0.327 -0.101 1.00 0.51 H new ATOM 0 HA ILE A 31 5.174 0.379 -0.387 1.00 0.57 H new ATOM 0 HB ILE A 31 6.691 -0.486 2.043 1.00 0.61 H new ATOM 0 HG12 ILE A 31 7.256 -2.147 0.437 1.00 1.10 H new ATOM 0 HG13 ILE A 31 5.964 -2.808 1.418 1.00 1.10 H new ATOM 0 HG21 ILE A 31 4.449 -1.381 2.645 1.00 1.01 H new ATOM 0 HG22 ILE A 31 4.398 0.375 2.364 1.00 1.01 H new ATOM 0 HG23 ILE A 31 3.795 -0.743 1.118 1.00 1.01 H new ATOM 0 HD11 ILE A 31 5.604 -3.324 -0.967 1.00 0.68 H new ATOM 0 HD12 ILE A 31 4.312 -2.259 -0.362 1.00 0.68 H new ATOM 0 HD13 ILE A 31 5.625 -1.588 -1.359 1.00 0.68 H new ATOM 492 N GLU A 32 7.270 2.266 1.370 1.00 0.52 N ATOM 493 CA GLU A 32 7.522 3.647 1.779 1.00 0.68 C ATOM 494 C GLU A 32 7.153 4.620 0.659 1.00 0.93 C ATOM 495 O GLU A 32 6.330 5.518 0.862 1.00 1.16 O ATOM 496 CB GLU A 32 8.989 3.828 2.203 1.00 0.81 C ATOM 497 CG GLU A 32 9.414 5.310 2.229 1.00 1.31 C ATOM 498 CD GLU A 32 10.818 5.487 2.792 1.00 1.90 C ATOM 499 OE1 GLU A 32 11.044 4.990 3.915 1.00 2.21 O ATOM 500 OE2 GLU A 32 11.644 6.098 2.078 1.00 3.34 O ATOM 0 H GLU A 32 8.042 1.633 1.579 1.00 0.52 H new ATOM 0 HA GLU A 32 6.891 3.869 2.639 1.00 0.68 H new ATOM 0 HB2 GLU A 32 9.135 3.393 3.192 1.00 0.81 H new ATOM 0 HB3 GLU A 32 9.633 3.280 1.516 1.00 0.81 H new ATOM 0 HG2 GLU A 32 9.374 5.717 1.219 1.00 1.31 H new ATOM 0 HG3 GLU A 32 8.707 5.880 2.831 1.00 1.31 H new ATOM 507 N GLN A 33 7.767 4.458 -0.523 1.00 0.90 N ATOM 508 CA GLN A 33 7.510 5.388 -1.614 1.00 1.08 C ATOM 509 C GLN A 33 6.016 5.470 -1.897 1.00 1.16 C ATOM 510 O GLN A 33 5.484 6.550 -2.120 1.00 1.40 O ATOM 511 CB GLN A 33 8.317 5.074 -2.880 1.00 1.12 C ATOM 512 CG GLN A 33 8.000 3.718 -3.491 1.00 2.12 C ATOM 513 CD GLN A 33 8.855 3.402 -4.712 1.00 2.32 C ATOM 514 OE1 GLN A 33 8.344 3.263 -5.819 1.00 3.51 O ATOM 515 NE2 GLN A 33 10.163 3.262 -4.516 1.00 2.24 N ATOM 0 H GLN A 33 8.427 3.710 -0.738 1.00 0.90 H new ATOM 0 HA GLN A 33 7.856 6.369 -1.288 1.00 1.08 H new ATOM 0 HB2 GLN A 33 8.127 5.849 -3.622 1.00 1.12 H new ATOM 0 HB3 GLN A 33 9.380 5.115 -2.641 1.00 1.12 H new ATOM 0 HG2 GLN A 33 8.149 2.943 -2.739 1.00 2.12 H new ATOM 0 HG3 GLN A 33 6.948 3.690 -3.774 1.00 2.12 H new ATOM 0 HE21 GLN A 33 10.555 3.385 -3.582 1.00 2.24 H new ATOM 0 HE22 GLN A 33 10.774 3.032 -5.299 1.00 2.24 H new ATOM 524 N LEU A 34 5.341 4.323 -1.889 1.00 1.06 N ATOM 525 CA LEU A 34 3.904 4.291 -2.103 1.00 1.25 C ATOM 526 C LEU A 34 3.134 5.009 -0.986 1.00 1.36 C ATOM 527 O LEU A 34 2.280 5.844 -1.278 1.00 1.58 O ATOM 528 CB LEU A 34 3.432 2.855 -2.330 1.00 1.23 C ATOM 529 CG LEU A 34 1.966 2.799 -2.793 1.00 1.46 C ATOM 530 CD1 LEU A 34 1.680 3.757 -3.951 1.00 1.49 C ATOM 531 CD2 LEU A 34 1.610 1.378 -3.244 1.00 1.92 C ATOM 0 H LEU A 34 5.768 3.409 -1.737 1.00 1.06 H new ATOM 0 HA LEU A 34 3.681 4.853 -3.010 1.00 1.25 H new ATOM 0 HB2 LEU A 34 4.067 2.378 -3.077 1.00 1.23 H new ATOM 0 HB3 LEU A 34 3.543 2.286 -1.407 1.00 1.23 H new ATOM 0 HG LEU A 34 1.359 3.100 -1.939 1.00 1.46 H new ATOM 0 HD11 LEU A 34 0.632 3.677 -4.239 1.00 1.49 H new ATOM 0 HD12 LEU A 34 1.894 4.779 -3.639 1.00 1.49 H new ATOM 0 HD13 LEU A 34 2.310 3.498 -4.802 1.00 1.49 H new ATOM 0 HD21 LEU A 34 0.570 1.349 -3.570 1.00 1.92 H new ATOM 0 HD22 LEU A 34 2.257 1.086 -4.071 1.00 1.92 H new ATOM 0 HD23 LEU A 34 1.749 0.687 -2.413 1.00 1.92 H new ATOM 543 N GLU A 35 3.492 4.766 0.279 1.00 1.20 N ATOM 544 CA GLU A 35 2.973 5.488 1.434 1.00 1.27 C ATOM 545 C GLU A 35 3.089 6.991 1.219 1.00 1.54 C ATOM 546 O GLU A 35 2.078 7.681 1.131 1.00 1.95 O ATOM 547 CB GLU A 35 3.707 5.081 2.726 1.00 0.94 C ATOM 548 CG GLU A 35 2.855 4.193 3.641 1.00 1.00 C ATOM 549 CD GLU A 35 3.700 3.148 4.333 1.00 1.45 C ATOM 550 OE1 GLU A 35 4.239 2.320 3.576 1.00 2.59 O ATOM 551 OE2 GLU A 35 3.668 2.999 5.580 1.00 2.42 O ATOM 0 H GLU A 35 4.167 4.043 0.529 1.00 1.20 H new ATOM 0 HA GLU A 35 1.921 5.225 1.544 1.00 1.27 H new ATOM 0 HB2 GLU A 35 4.624 4.552 2.466 1.00 0.94 H new ATOM 0 HB3 GLU A 35 4.000 5.979 3.270 1.00 0.94 H new ATOM 0 HG2 GLU A 35 2.353 4.810 4.386 1.00 1.00 H new ATOM 0 HG3 GLU A 35 2.076 3.705 3.055 1.00 1.00 H new ATOM 558 N ASN A 36 4.294 7.534 1.112 1.00 1.40 N ATOM 559 CA ASN A 36 4.417 8.980 0.948 1.00 1.70 C ATOM 560 C ASN A 36 4.168 9.430 -0.498 1.00 1.54 C ATOM 561 O ASN A 36 4.482 10.569 -0.829 1.00 1.58 O ATOM 562 CB ASN A 36 5.746 9.490 1.524 1.00 1.93 C ATOM 563 CG ASN A 36 6.960 8.774 0.950 1.00 1.85 C ATOM 564 OD1 ASN A 36 7.772 8.231 1.687 1.00 2.62 O ATOM 565 ND2 ASN A 36 7.106 8.756 -0.368 1.00 2.88 N ATOM 0 H ASN A 36 5.174 7.018 1.134 1.00 1.40 H new ATOM 0 HA ASN A 36 3.624 9.448 1.531 1.00 1.70 H new ATOM 0 HB2 ASN A 36 5.835 10.558 1.326 1.00 1.93 H new ATOM 0 HB3 ASN A 36 5.737 9.366 2.607 1.00 1.93 H new ATOM 0 HD21 ASN A 36 7.907 8.283 -0.786 1.00 2.88 H new ATOM 0 HD22 ASN A 36 6.417 9.215 -0.964 1.00 2.88 H new ATOM 572 N GLY A 37 3.642 8.562 -1.372 1.00 1.48 N ATOM 573 CA GLY A 37 3.333 8.882 -2.759 1.00 1.68 C ATOM 574 C GLY A 37 4.486 9.583 -3.488 1.00 1.05 C ATOM 575 O GLY A 37 4.294 10.622 -4.111 1.00 1.11 O ATOM 0 H GLY A 37 3.417 7.599 -1.123 1.00 1.48 H new ATOM 0 HA2 GLY A 37 3.081 7.964 -3.290 1.00 1.68 H new ATOM 0 HA3 GLY A 37 2.450 9.521 -2.790 1.00 1.68 H new ATOM 579 N LYS A 38 5.676 8.975 -3.464 1.00 1.33 N ATOM 580 CA LYS A 38 6.859 9.435 -4.195 1.00 2.18 C ATOM 581 C LYS A 38 6.800 9.035 -5.678 1.00 2.24 C ATOM 582 O LYS A 38 7.799 9.168 -6.382 1.00 3.01 O ATOM 583 CB LYS A 38 8.133 8.888 -3.514 1.00 2.97 C ATOM 584 CG LYS A 38 8.796 9.901 -2.565 1.00 3.17 C ATOM 585 CD LYS A 38 9.925 10.710 -3.217 1.00 3.41 C ATOM 586 CE LYS A 38 11.166 9.835 -3.484 1.00 4.37 C ATOM 587 NZ LYS A 38 12.418 10.625 -3.504 1.00 5.22 N ATOM 0 H LYS A 38 5.847 8.128 -2.922 1.00 1.33 H new ATOM 0 HA LYS A 38 6.884 10.524 -4.166 1.00 2.18 H new ATOM 0 HB2 LYS A 38 7.880 7.988 -2.954 1.00 2.97 H new ATOM 0 HB3 LYS A 38 8.850 8.595 -4.281 1.00 2.97 H new ATOM 0 HG2 LYS A 38 8.036 10.589 -2.194 1.00 3.17 H new ATOM 0 HG3 LYS A 38 9.194 9.369 -1.701 1.00 3.17 H new ATOM 0 HD2 LYS A 38 9.572 11.138 -4.155 1.00 3.41 H new ATOM 0 HD3 LYS A 38 10.198 11.543 -2.569 1.00 3.41 H new ATOM 0 HE2 LYS A 38 11.237 9.065 -2.715 1.00 4.37 H new ATOM 0 HE3 LYS A 38 11.047 9.322 -4.439 1.00 4.37 H new ATOM 0 HZ1 LYS A 38 13.224 9.994 -3.687 1.00 5.22 H new ATOM 0 HZ2 LYS A 38 12.363 11.343 -4.254 1.00 5.22 H new ATOM 0 HZ3 LYS A 38 12.547 11.094 -2.585 1.00 5.22 H new ATOM 601 N THR A 39 5.653 8.560 -6.176 1.00 1.65 N ATOM 602 CA THR A 39 5.447 8.303 -7.591 1.00 1.81 C ATOM 603 C THR A 39 4.053 8.776 -7.985 1.00 1.95 C ATOM 604 O THR A 39 3.216 9.038 -7.124 1.00 1.99 O ATOM 605 CB THR A 39 5.677 6.820 -7.919 1.00 1.79 C ATOM 606 OG1 THR A 39 6.008 6.715 -9.291 1.00 2.70 O ATOM 607 CG2 THR A 39 4.456 5.940 -7.627 1.00 1.15 C ATOM 0 H THR A 39 4.841 8.344 -5.598 1.00 1.65 H new ATOM 0 HA THR A 39 6.176 8.862 -8.178 1.00 1.81 H new ATOM 0 HB THR A 39 6.483 6.461 -7.279 1.00 1.79 H new ATOM 0 HG1 THR A 39 6.161 5.774 -9.520 1.00 2.70 H new ATOM 0 HG21 THR A 39 4.685 4.905 -7.880 1.00 1.15 H new ATOM 0 HG22 THR A 39 4.204 6.007 -6.569 1.00 1.15 H new ATOM 0 HG23 THR A 39 3.610 6.281 -8.224 1.00 1.15 H new ATOM 615 N LYS A 40 3.823 8.876 -9.295 1.00 2.16 N ATOM 616 CA LYS A 40 2.573 9.354 -9.866 1.00 2.43 C ATOM 617 C LYS A 40 1.621 8.189 -10.136 1.00 2.20 C ATOM 618 O LYS A 40 0.425 8.289 -9.876 1.00 2.38 O ATOM 619 CB LYS A 40 2.859 10.157 -11.142 1.00 2.91 C ATOM 620 CG LYS A 40 3.637 11.451 -10.843 1.00 3.39 C ATOM 621 CD LYS A 40 5.165 11.371 -10.999 1.00 4.68 C ATOM 622 CE LYS A 40 5.619 11.271 -12.469 1.00 5.61 C ATOM 623 NZ LYS A 40 6.019 9.905 -12.867 1.00 6.29 N ATOM 0 H LYS A 40 4.517 8.621 -9.998 1.00 2.16 H new ATOM 0 HA LYS A 40 2.082 10.013 -9.150 1.00 2.43 H new ATOM 0 HB2 LYS A 40 3.430 9.542 -11.837 1.00 2.91 H new ATOM 0 HB3 LYS A 40 1.918 10.404 -11.634 1.00 2.91 H new ATOM 0 HG2 LYS A 40 3.265 12.235 -11.502 1.00 3.39 H new ATOM 0 HG3 LYS A 40 3.412 11.759 -9.822 1.00 3.39 H new ATOM 0 HD2 LYS A 40 5.617 12.253 -10.545 1.00 4.68 H new ATOM 0 HD3 LYS A 40 5.535 10.505 -10.451 1.00 4.68 H new ATOM 0 HE2 LYS A 40 4.809 11.607 -13.116 1.00 5.61 H new ATOM 0 HE3 LYS A 40 6.457 11.949 -12.630 1.00 5.61 H new ATOM 0 HZ1 LYS A 40 6.644 9.954 -13.697 1.00 6.29 H new ATOM 0 HZ2 LYS A 40 6.523 9.448 -12.081 1.00 6.29 H new ATOM 0 HZ3 LYS A 40 5.172 9.350 -13.104 1.00 6.29 H new ATOM 637 N ARG A 41 2.148 7.082 -10.671 1.00 1.89 N ATOM 638 CA ARG A 41 1.381 5.871 -10.907 1.00 1.63 C ATOM 639 C ARG A 41 2.302 4.679 -10.630 1.00 1.28 C ATOM 640 O ARG A 41 3.245 4.470 -11.390 1.00 1.41 O ATOM 641 CB ARG A 41 0.840 5.859 -12.346 1.00 1.80 C ATOM 642 CG ARG A 41 -0.501 5.117 -12.459 1.00 1.66 C ATOM 643 CD ARG A 41 -1.655 5.953 -11.881 1.00 2.52 C ATOM 644 NE ARG A 41 -2.964 5.426 -12.305 1.00 2.62 N ATOM 645 CZ ARG A 41 -4.121 6.107 -12.237 1.00 3.82 C ATOM 646 NH1 ARG A 41 -4.154 7.305 -11.643 1.00 4.99 N ATOM 647 NH2 ARG A 41 -5.234 5.591 -12.770 1.00 4.40 N ATOM 0 H ARG A 41 3.126 7.009 -10.952 1.00 1.89 H new ATOM 0 HA ARG A 41 0.515 5.818 -10.247 1.00 1.63 H new ATOM 0 HB2 ARG A 41 0.716 6.885 -12.694 1.00 1.80 H new ATOM 0 HB3 ARG A 41 1.571 5.386 -13.003 1.00 1.80 H new ATOM 0 HG2 ARG A 41 -0.704 4.887 -13.505 1.00 1.66 H new ATOM 0 HG3 ARG A 41 -0.438 4.166 -11.930 1.00 1.66 H new ATOM 0 HD2 ARG A 41 -1.596 5.954 -10.793 1.00 2.52 H new ATOM 0 HD3 ARG A 41 -1.555 6.988 -12.206 1.00 2.52 H new ATOM 0 HE ARG A 41 -2.994 4.477 -12.677 1.00 2.62 H new ATOM 0 HH11 ARG A 41 -3.303 7.700 -11.243 1.00 4.99 H new ATOM 0 HH12 ARG A 41 -5.031 7.824 -11.590 1.00 4.99 H new ATOM 0 HH21 ARG A 41 -5.205 4.680 -13.228 1.00 4.40 H new ATOM 0 HH22 ARG A 41 -6.112 6.108 -12.718 1.00 4.40 H new ATOM 661 N PRO A 42 2.090 3.931 -9.539 1.00 0.98 N ATOM 662 CA PRO A 42 2.872 2.743 -9.256 1.00 0.74 C ATOM 663 C PRO A 42 2.380 1.590 -10.122 1.00 0.70 C ATOM 664 O PRO A 42 1.277 1.625 -10.667 1.00 0.95 O ATOM 665 CB PRO A 42 2.645 2.420 -7.781 1.00 0.75 C ATOM 666 CG PRO A 42 1.279 3.037 -7.497 1.00 0.97 C ATOM 667 CD PRO A 42 1.043 4.113 -8.554 1.00 1.07 C ATOM 0 HA PRO A 42 3.930 2.899 -9.468 1.00 0.74 H new ATOM 0 HB2 PRO A 42 2.647 1.345 -7.599 1.00 0.75 H new ATOM 0 HB3 PRO A 42 3.421 2.852 -7.150 1.00 0.75 H new ATOM 0 HG2 PRO A 42 0.498 2.278 -7.539 1.00 0.97 H new ATOM 0 HG3 PRO A 42 1.252 3.468 -6.496 1.00 0.97 H new ATOM 0 HD2 PRO A 42 0.057 4.008 -9.007 1.00 1.07 H new ATOM 0 HD3 PRO A 42 1.087 5.110 -8.115 1.00 1.07 H new ATOM 675 N ARG A 43 3.201 0.544 -10.194 1.00 0.57 N ATOM 676 CA ARG A 43 2.853 -0.694 -10.867 1.00 0.59 C ATOM 677 C ARG A 43 2.095 -1.611 -9.920 1.00 0.56 C ATOM 678 O ARG A 43 1.103 -2.217 -10.309 1.00 0.68 O ATOM 679 CB ARG A 43 4.119 -1.350 -11.435 1.00 0.72 C ATOM 680 CG ARG A 43 5.100 -1.837 -10.353 1.00 2.16 C ATOM 681 CD ARG A 43 6.463 -2.178 -10.965 1.00 2.93 C ATOM 682 NE ARG A 43 6.361 -3.257 -11.963 1.00 3.20 N ATOM 683 CZ ARG A 43 6.338 -4.574 -11.694 1.00 4.26 C ATOM 684 NH1 ARG A 43 6.373 -5.001 -10.428 1.00 5.36 N ATOM 685 NH2 ARG A 43 6.279 -5.456 -12.699 1.00 5.09 N ATOM 0 H ARG A 43 4.134 0.538 -9.781 1.00 0.57 H new ATOM 0 HA ARG A 43 2.190 -0.486 -11.706 1.00 0.59 H new ATOM 0 HB2 ARG A 43 3.831 -2.196 -12.059 1.00 0.72 H new ATOM 0 HB3 ARG A 43 4.629 -0.636 -12.081 1.00 0.72 H new ATOM 0 HG2 ARG A 43 5.221 -1.066 -9.592 1.00 2.16 H new ATOM 0 HG3 ARG A 43 4.691 -2.715 -9.854 1.00 2.16 H new ATOM 0 HD2 ARG A 43 6.884 -1.288 -11.434 1.00 2.93 H new ATOM 0 HD3 ARG A 43 7.151 -2.478 -10.175 1.00 2.93 H new ATOM 0 HE ARG A 43 6.303 -2.981 -12.943 1.00 3.20 H new ATOM 0 HH11 ARG A 43 6.417 -4.327 -9.664 1.00 5.36 H new ATOM 0 HH12 ARG A 43 6.355 -6.001 -10.226 1.00 5.36 H new ATOM 0 HH21 ARG A 43 6.252 -5.128 -13.664 1.00 5.09 H new ATOM 0 HH22 ARG A 43 6.261 -6.456 -12.499 1.00 5.09 H new ATOM 699 N PHE A 44 2.536 -1.670 -8.661 1.00 0.47 N ATOM 700 CA PHE A 44 2.007 -2.613 -7.687 1.00 0.40 C ATOM 701 C PHE A 44 0.796 -2.033 -6.967 1.00 0.42 C ATOM 702 O PHE A 44 0.504 -2.431 -5.841 1.00 0.46 O ATOM 703 CB PHE A 44 3.124 -3.039 -6.721 1.00 0.36 C ATOM 704 CG PHE A 44 4.009 -1.904 -6.233 1.00 0.47 C ATOM 705 CD1 PHE A 44 3.437 -0.796 -5.580 1.00 1.49 C ATOM 706 CD2 PHE A 44 5.381 -1.895 -6.543 1.00 2.15 C ATOM 707 CE1 PHE A 44 4.215 0.342 -5.316 1.00 1.41 C ATOM 708 CE2 PHE A 44 6.172 -0.778 -6.220 1.00 2.48 C ATOM 709 CZ PHE A 44 5.592 0.334 -5.584 1.00 1.23 C ATOM 0 H PHE A 44 3.269 -1.064 -8.294 1.00 0.47 H new ATOM 0 HA PHE A 44 1.655 -3.508 -8.201 1.00 0.40 H new ATOM 0 HB2 PHE A 44 2.672 -3.526 -5.857 1.00 0.36 H new ATOM 0 HB3 PHE A 44 3.749 -3.782 -7.215 1.00 0.36 H new ATOM 0 HD1 PHE A 44 2.399 -0.822 -5.282 1.00 1.49 H new ATOM 0 HD2 PHE A 44 5.828 -2.749 -7.031 1.00 2.15 H new ATOM 0 HE1 PHE A 44 3.752 1.227 -4.905 1.00 1.41 H new ATOM 0 HE2 PHE A 44 7.225 -0.774 -6.460 1.00 2.48 H new ATOM 0 HZ PHE A 44 6.204 1.178 -5.303 1.00 1.23 H new ATOM 719 N LEU A 45 0.078 -1.094 -7.592 1.00 0.49 N ATOM 720 CA LEU A 45 -1.144 -0.577 -6.997 1.00 0.62 C ATOM 721 C LEU A 45 -2.119 -1.724 -6.674 1.00 0.64 C ATOM 722 O LEU A 45 -2.542 -1.824 -5.524 1.00 0.68 O ATOM 723 CB LEU A 45 -1.769 0.543 -7.858 1.00 0.81 C ATOM 724 CG LEU A 45 -2.567 1.570 -7.025 1.00 0.99 C ATOM 725 CD1 LEU A 45 -1.680 2.490 -6.159 1.00 2.53 C ATOM 726 CD2 LEU A 45 -3.451 2.457 -7.915 1.00 1.71 C ATOM 0 H LEU A 45 0.322 -0.686 -8.495 1.00 0.49 H new ATOM 0 HA LEU A 45 -0.896 -0.105 -6.046 1.00 0.62 H new ATOM 0 HB2 LEU A 45 -0.978 1.060 -8.401 1.00 0.81 H new ATOM 0 HB3 LEU A 45 -2.428 0.096 -8.603 1.00 0.81 H new ATOM 0 HG LEU A 45 -3.182 0.964 -6.360 1.00 0.99 H new ATOM 0 HD11 LEU A 45 -2.310 3.184 -5.603 1.00 2.53 H new ATOM 0 HD12 LEU A 45 -1.102 1.885 -5.460 1.00 2.53 H new ATOM 0 HD13 LEU A 45 -1.001 3.051 -6.802 1.00 2.53 H new ATOM 0 HD21 LEU A 45 -3.997 3.167 -7.293 1.00 1.71 H new ATOM 0 HD22 LEU A 45 -2.825 3.001 -8.623 1.00 1.71 H new ATOM 0 HD23 LEU A 45 -4.159 1.834 -8.461 1.00 1.71 H new ATOM 738 N PRO A 46 -2.463 -2.619 -7.622 1.00 0.67 N ATOM 739 CA PRO A 46 -3.418 -3.678 -7.347 1.00 0.75 C ATOM 740 C PRO A 46 -2.852 -4.681 -6.343 1.00 0.65 C ATOM 741 O PRO A 46 -3.568 -5.108 -5.439 1.00 0.73 O ATOM 742 CB PRO A 46 -3.770 -4.308 -8.694 1.00 0.85 C ATOM 743 CG PRO A 46 -2.605 -3.953 -9.617 1.00 0.80 C ATOM 744 CD PRO A 46 -1.912 -2.756 -8.964 1.00 0.68 C ATOM 0 HA PRO A 46 -4.323 -3.293 -6.878 1.00 0.75 H new ATOM 0 HB2 PRO A 46 -3.887 -5.388 -8.605 1.00 0.85 H new ATOM 0 HB3 PRO A 46 -4.711 -3.916 -9.079 1.00 0.85 H new ATOM 0 HG2 PRO A 46 -1.919 -4.793 -9.723 1.00 0.80 H new ATOM 0 HG3 PRO A 46 -2.959 -3.703 -10.617 1.00 0.80 H new ATOM 0 HD2 PRO A 46 -0.834 -2.911 -8.923 1.00 0.68 H new ATOM 0 HD3 PRO A 46 -2.082 -1.849 -9.544 1.00 0.68 H new ATOM 752 N GLU A 47 -1.573 -5.047 -6.470 1.00 0.52 N ATOM 753 CA GLU A 47 -0.927 -5.928 -5.510 1.00 0.49 C ATOM 754 C GLU A 47 -1.012 -5.350 -4.095 1.00 0.50 C ATOM 755 O GLU A 47 -1.409 -6.051 -3.169 1.00 0.59 O ATOM 756 CB GLU A 47 0.521 -6.188 -5.927 1.00 0.40 C ATOM 757 CG GLU A 47 0.609 -6.928 -7.271 1.00 0.57 C ATOM 758 CD GLU A 47 1.367 -6.115 -8.309 1.00 1.58 C ATOM 759 OE1 GLU A 47 2.590 -5.932 -8.120 1.00 2.39 O ATOM 760 OE2 GLU A 47 0.689 -5.631 -9.238 1.00 2.93 O ATOM 0 H GLU A 47 -0.968 -4.742 -7.233 1.00 0.52 H new ATOM 0 HA GLU A 47 -1.452 -6.883 -5.500 1.00 0.49 H new ATOM 0 HB2 GLU A 47 1.053 -5.240 -6.000 1.00 0.40 H new ATOM 0 HB3 GLU A 47 1.020 -6.775 -5.156 1.00 0.40 H new ATOM 0 HG2 GLU A 47 1.105 -7.888 -7.127 1.00 0.57 H new ATOM 0 HG3 GLU A 47 -0.396 -7.140 -7.637 1.00 0.57 H new ATOM 767 N LEU A 48 -0.670 -4.074 -3.904 1.00 0.51 N ATOM 768 CA LEU A 48 -0.742 -3.464 -2.584 1.00 0.62 C ATOM 769 C LEU A 48 -2.193 -3.374 -2.107 1.00 0.76 C ATOM 770 O LEU A 48 -2.482 -3.702 -0.957 1.00 0.86 O ATOM 771 CB LEU A 48 -0.016 -2.114 -2.572 1.00 0.76 C ATOM 772 CG LEU A 48 0.034 -1.550 -1.138 1.00 0.85 C ATOM 773 CD1 LEU A 48 1.451 -1.143 -0.733 1.00 1.92 C ATOM 774 CD2 LEU A 48 -0.948 -0.389 -0.940 1.00 1.54 C ATOM 0 H LEU A 48 -0.344 -3.451 -4.643 1.00 0.51 H new ATOM 0 HA LEU A 48 -0.223 -4.100 -1.867 1.00 0.62 H new ATOM 0 HB2 LEU A 48 0.996 -2.233 -2.959 1.00 0.76 H new ATOM 0 HB3 LEU A 48 -0.528 -1.411 -3.229 1.00 0.76 H new ATOM 0 HG LEU A 48 -0.279 -2.359 -0.478 1.00 0.85 H new ATOM 0 HD11 LEU A 48 1.440 -0.751 0.284 1.00 1.92 H new ATOM 0 HD12 LEU A 48 2.107 -2.012 -0.780 1.00 1.92 H new ATOM 0 HD13 LEU A 48 1.818 -0.375 -1.414 1.00 1.92 H new ATOM 0 HD21 LEU A 48 -0.878 -0.024 0.085 1.00 1.54 H new ATOM 0 HD22 LEU A 48 -0.702 0.418 -1.630 1.00 1.54 H new ATOM 0 HD23 LEU A 48 -1.964 -0.734 -1.133 1.00 1.54 H new ATOM 786 N ALA A 49 -3.109 -2.952 -2.982 1.00 0.82 N ATOM 787 CA ALA A 49 -4.532 -2.889 -2.661 1.00 0.98 C ATOM 788 C ALA A 49 -5.029 -4.240 -2.154 1.00 1.00 C ATOM 789 O ALA A 49 -5.628 -4.317 -1.085 1.00 1.10 O ATOM 790 CB ALA A 49 -5.353 -2.422 -3.872 1.00 1.04 C ATOM 0 H ALA A 49 -2.884 -2.646 -3.929 1.00 0.82 H new ATOM 0 HA ALA A 49 -4.666 -2.155 -1.866 1.00 0.98 H new ATOM 0 HB1 ALA A 49 -6.409 -2.385 -3.603 1.00 1.04 H new ATOM 0 HB2 ALA A 49 -5.021 -1.429 -4.176 1.00 1.04 H new ATOM 0 HB3 ALA A 49 -5.213 -3.120 -4.697 1.00 1.04 H new ATOM 796 N SER A 50 -4.776 -5.308 -2.909 1.00 0.91 N ATOM 797 CA SER A 50 -5.212 -6.646 -2.547 1.00 0.95 C ATOM 798 C SER A 50 -4.504 -7.120 -1.273 1.00 0.85 C ATOM 799 O SER A 50 -5.150 -7.622 -0.357 1.00 0.94 O ATOM 800 CB SER A 50 -5.017 -7.603 -3.727 1.00 0.98 C ATOM 801 OG SER A 50 -3.683 -7.587 -4.190 1.00 1.91 O ATOM 0 H SER A 50 -4.262 -5.265 -3.789 1.00 0.91 H new ATOM 0 HA SER A 50 -6.278 -6.630 -2.321 1.00 0.95 H new ATOM 0 HB2 SER A 50 -5.286 -8.615 -3.425 1.00 0.98 H new ATOM 0 HB3 SER A 50 -5.689 -7.323 -4.539 1.00 0.98 H new ATOM 0 HG SER A 50 -3.538 -6.790 -4.742 1.00 1.91 H new ATOM 807 N ALA A 51 -3.183 -6.933 -1.202 1.00 0.70 N ATOM 808 CA ALA A 51 -2.367 -7.306 -0.055 1.00 0.69 C ATOM 809 C ALA A 51 -2.881 -6.654 1.231 1.00 0.84 C ATOM 810 O ALA A 51 -2.949 -7.322 2.262 1.00 0.92 O ATOM 811 CB ALA A 51 -0.901 -6.952 -0.310 1.00 0.63 C ATOM 0 H ALA A 51 -2.645 -6.509 -1.958 1.00 0.70 H new ATOM 0 HA ALA A 51 -2.441 -8.385 0.080 1.00 0.69 H new ATOM 0 HB1 ALA A 51 -0.302 -7.236 0.555 1.00 0.63 H new ATOM 0 HB2 ALA A 51 -0.545 -7.488 -1.190 1.00 0.63 H new ATOM 0 HB3 ALA A 51 -0.810 -5.879 -0.478 1.00 0.63 H new ATOM 817 N LEU A 52 -3.240 -5.365 1.187 1.00 0.93 N ATOM 818 CA LEU A 52 -3.873 -4.708 2.324 1.00 1.09 C ATOM 819 C LEU A 52 -5.323 -5.173 2.493 1.00 1.17 C ATOM 820 O LEU A 52 -5.775 -5.354 3.615 1.00 1.34 O ATOM 821 CB LEU A 52 -3.836 -3.176 2.203 1.00 1.11 C ATOM 822 CG LEU A 52 -2.732 -2.444 2.997 1.00 1.32 C ATOM 823 CD1 LEU A 52 -2.292 -3.083 4.322 1.00 2.58 C ATOM 824 CD2 LEU A 52 -1.477 -2.223 2.183 1.00 1.98 C ATOM 0 H LEU A 52 -3.101 -4.762 0.376 1.00 0.93 H new ATOM 0 HA LEU A 52 -3.298 -4.993 3.205 1.00 1.09 H new ATOM 0 HB2 LEU A 52 -3.724 -2.921 1.149 1.00 1.11 H new ATOM 0 HB3 LEU A 52 -4.802 -2.786 2.524 1.00 1.11 H new ATOM 0 HG LEU A 52 -3.237 -1.508 3.235 1.00 1.32 H new ATOM 0 HD11 LEU A 52 -1.514 -2.472 4.780 1.00 2.58 H new ATOM 0 HD12 LEU A 52 -3.146 -3.147 4.996 1.00 2.58 H new ATOM 0 HD13 LEU A 52 -1.904 -4.084 4.132 1.00 2.58 H new ATOM 0 HD21 LEU A 52 -0.736 -1.705 2.791 1.00 1.98 H new ATOM 0 HD22 LEU A 52 -1.076 -3.185 1.864 1.00 1.98 H new ATOM 0 HD23 LEU A 52 -1.713 -1.620 1.307 1.00 1.98 H new ATOM 836 N GLY A 53 -6.084 -5.298 1.408 1.00 1.18 N ATOM 837 CA GLY A 53 -7.506 -5.623 1.431 1.00 1.31 C ATOM 838 C GLY A 53 -8.339 -4.355 1.230 1.00 1.24 C ATOM 839 O GLY A 53 -9.146 -3.983 2.088 1.00 1.52 O ATOM 0 H GLY A 53 -5.718 -5.172 0.464 1.00 1.18 H new ATOM 0 HA2 GLY A 53 -7.734 -6.345 0.647 1.00 1.31 H new ATOM 0 HA3 GLY A 53 -7.765 -6.091 2.381 1.00 1.31 H new ATOM 843 N VAL A 54 -8.114 -3.678 0.102 1.00 0.91 N ATOM 844 CA VAL A 54 -8.879 -2.544 -0.415 1.00 0.77 C ATOM 845 C VAL A 54 -8.858 -2.630 -1.941 1.00 0.70 C ATOM 846 O VAL A 54 -8.142 -3.456 -2.501 1.00 0.80 O ATOM 847 CB VAL A 54 -8.301 -1.193 0.066 1.00 0.75 C ATOM 848 CG1 VAL A 54 -8.659 -0.950 1.531 1.00 0.98 C ATOM 849 CG2 VAL A 54 -6.786 -1.078 -0.170 1.00 0.83 C ATOM 0 H VAL A 54 -7.340 -3.925 -0.515 1.00 0.91 H new ATOM 0 HA VAL A 54 -9.901 -2.591 -0.040 1.00 0.77 H new ATOM 0 HB VAL A 54 -8.762 -0.411 -0.538 1.00 0.75 H new ATOM 0 HG11 VAL A 54 -8.244 0.005 1.853 1.00 0.98 H new ATOM 0 HG12 VAL A 54 -9.743 -0.931 1.642 1.00 0.98 H new ATOM 0 HG13 VAL A 54 -8.245 -1.751 2.144 1.00 0.98 H new ATOM 0 HG21 VAL A 54 -6.435 -0.110 0.187 1.00 0.83 H new ATOM 0 HG22 VAL A 54 -6.272 -1.872 0.371 1.00 0.83 H new ATOM 0 HG23 VAL A 54 -6.576 -1.170 -1.236 1.00 0.83 H new ATOM 859 N SER A 55 -9.642 -1.784 -2.610 1.00 0.59 N ATOM 860 CA SER A 55 -9.754 -1.727 -4.060 1.00 0.61 C ATOM 861 C SER A 55 -8.828 -0.651 -4.648 1.00 0.47 C ATOM 862 O SER A 55 -8.532 0.352 -3.997 1.00 0.42 O ATOM 863 CB SER A 55 -11.224 -1.439 -4.371 1.00 0.71 C ATOM 864 OG SER A 55 -11.705 -0.475 -3.445 1.00 0.79 O ATOM 0 H SER A 55 -10.234 -1.100 -2.139 1.00 0.59 H new ATOM 0 HA SER A 55 -9.443 -2.668 -4.514 1.00 0.61 H new ATOM 0 HB2 SER A 55 -11.329 -1.069 -5.391 1.00 0.71 H new ATOM 0 HB3 SER A 55 -11.811 -2.355 -4.302 1.00 0.71 H new ATOM 0 HG SER A 55 -12.647 -0.280 -3.635 1.00 0.79 H new ATOM 870 N VAL A 56 -8.420 -0.816 -5.909 1.00 0.49 N ATOM 871 CA VAL A 56 -7.616 0.167 -6.635 1.00 0.47 C ATOM 872 C VAL A 56 -8.308 1.536 -6.589 1.00 0.54 C ATOM 873 O VAL A 56 -7.666 2.541 -6.293 1.00 0.58 O ATOM 874 CB VAL A 56 -7.389 -0.308 -8.080 1.00 0.55 C ATOM 875 CG1 VAL A 56 -6.535 0.693 -8.873 1.00 0.59 C ATOM 876 CG2 VAL A 56 -6.664 -1.662 -8.120 1.00 0.66 C ATOM 0 H VAL A 56 -8.642 -1.646 -6.459 1.00 0.49 H new ATOM 0 HA VAL A 56 -6.639 0.269 -6.162 1.00 0.47 H new ATOM 0 HB VAL A 56 -8.379 -0.397 -8.527 1.00 0.55 H new ATOM 0 HG11 VAL A 56 -6.394 0.326 -9.890 1.00 0.59 H new ATOM 0 HG12 VAL A 56 -7.040 1.659 -8.902 1.00 0.59 H new ATOM 0 HG13 VAL A 56 -5.564 0.806 -8.390 1.00 0.59 H new ATOM 0 HG21 VAL A 56 -6.520 -1.967 -9.156 1.00 0.66 H new ATOM 0 HG22 VAL A 56 -5.694 -1.570 -7.631 1.00 0.66 H new ATOM 0 HG23 VAL A 56 -7.263 -2.411 -7.601 1.00 0.66 H new ATOM 886 N ASP A 57 -9.625 1.574 -6.817 1.00 0.66 N ATOM 887 CA ASP A 57 -10.426 2.785 -6.668 1.00 0.78 C ATOM 888 C ASP A 57 -10.163 3.481 -5.340 1.00 0.70 C ATOM 889 O ASP A 57 -10.141 4.706 -5.281 1.00 0.87 O ATOM 890 CB ASP A 57 -11.920 2.458 -6.769 1.00 0.96 C ATOM 891 CG ASP A 57 -12.414 2.619 -8.194 1.00 1.62 C ATOM 892 OD1 ASP A 57 -12.487 3.788 -8.629 1.00 3.04 O ATOM 893 OD2 ASP A 57 -12.678 1.571 -8.819 1.00 2.73 O ATOM 0 H ASP A 57 -10.164 0.760 -7.111 1.00 0.66 H new ATOM 0 HA ASP A 57 -10.136 3.457 -7.476 1.00 0.78 H new ATOM 0 HB2 ASP A 57 -12.096 1.437 -6.432 1.00 0.96 H new ATOM 0 HB3 ASP A 57 -12.486 3.114 -6.107 1.00 0.96 H new ATOM 898 N TRP A 58 -9.980 2.717 -4.266 1.00 0.57 N ATOM 899 CA TRP A 58 -9.695 3.278 -2.960 1.00 0.54 C ATOM 900 C TRP A 58 -8.219 3.700 -2.896 1.00 0.46 C ATOM 901 O TRP A 58 -7.847 4.692 -2.274 1.00 0.59 O ATOM 902 CB TRP A 58 -10.103 2.280 -1.877 1.00 0.58 C ATOM 903 CG TRP A 58 -10.040 2.815 -0.487 1.00 0.57 C ATOM 904 CD1 TRP A 58 -11.004 3.518 0.150 1.00 0.71 C ATOM 905 CD2 TRP A 58 -8.917 2.746 0.429 1.00 0.54 C ATOM 906 NE1 TRP A 58 -10.557 3.879 1.404 1.00 0.71 N ATOM 907 CE2 TRP A 58 -9.279 3.402 1.643 1.00 0.61 C ATOM 908 CE3 TRP A 58 -7.607 2.234 0.326 1.00 0.60 C ATOM 909 CZ2 TRP A 58 -8.386 3.498 2.721 1.00 0.70 C ATOM 910 CZ3 TRP A 58 -6.716 2.311 1.407 1.00 0.74 C ATOM 911 CH2 TRP A 58 -7.119 2.910 2.609 1.00 0.77 C ATOM 0 H TRP A 58 -10.026 1.698 -4.282 1.00 0.57 H new ATOM 0 HA TRP A 58 -10.281 4.180 -2.783 1.00 0.54 H new ATOM 0 HB2 TRP A 58 -11.120 1.942 -2.077 1.00 0.58 H new ATOM 0 HB3 TRP A 58 -9.457 1.405 -1.945 1.00 0.58 H new ATOM 0 HD1 TRP A 58 -11.974 3.759 -0.260 1.00 0.71 H new ATOM 0 HE1 TRP A 58 -11.099 4.428 2.071 1.00 0.71 H new ATOM 0 HE3 TRP A 58 -7.285 1.776 -0.598 1.00 0.60 H new ATOM 0 HZ2 TRP A 58 -8.671 4.018 3.624 1.00 0.70 H new ATOM 0 HZ3 TRP A 58 -5.718 1.908 1.313 1.00 0.74 H new ATOM 0 HH2 TRP A 58 -6.448 2.918 3.455 1.00 0.77 H new ATOM 922 N LEU A 59 -7.337 2.980 -3.585 1.00 0.41 N ATOM 923 CA LEU A 59 -5.981 3.467 -3.766 1.00 0.62 C ATOM 924 C LEU A 59 -5.910 4.759 -4.607 1.00 0.83 C ATOM 925 O LEU A 59 -4.937 5.493 -4.465 1.00 1.06 O ATOM 926 CB LEU A 59 -5.057 2.359 -4.286 1.00 0.69 C ATOM 927 CG LEU A 59 -4.409 1.524 -3.167 1.00 0.77 C ATOM 928 CD1 LEU A 59 -3.534 0.425 -3.772 1.00 0.90 C ATOM 929 CD2 LEU A 59 -3.539 2.323 -2.178 1.00 0.90 C ATOM 0 H LEU A 59 -7.534 2.077 -4.017 1.00 0.41 H new ATOM 0 HA LEU A 59 -5.611 3.753 -2.781 1.00 0.62 H new ATOM 0 HB2 LEU A 59 -5.627 1.698 -4.938 1.00 0.69 H new ATOM 0 HB3 LEU A 59 -4.272 2.808 -4.895 1.00 0.69 H new ATOM 0 HG LEU A 59 -5.250 1.121 -2.602 1.00 0.77 H new ATOM 0 HD11 LEU A 59 -3.080 -0.160 -2.972 1.00 0.90 H new ATOM 0 HD12 LEU A 59 -4.147 -0.226 -4.395 1.00 0.90 H new ATOM 0 HD13 LEU A 59 -2.751 0.877 -4.380 1.00 0.90 H new ATOM 0 HD21 LEU A 59 -3.127 1.648 -1.428 1.00 0.90 H new ATOM 0 HD22 LEU A 59 -2.725 2.806 -2.718 1.00 0.90 H new ATOM 0 HD23 LEU A 59 -4.149 3.081 -1.687 1.00 0.90 H new ATOM 941 N LEU A 60 -6.927 5.106 -5.405 1.00 0.95 N ATOM 942 CA LEU A 60 -6.986 6.383 -6.138 1.00 1.18 C ATOM 943 C LEU A 60 -7.770 7.475 -5.384 1.00 1.29 C ATOM 944 O LEU A 60 -7.189 8.498 -5.024 1.00 1.46 O ATOM 945 CB LEU A 60 -7.520 6.159 -7.554 1.00 1.17 C ATOM 946 CG LEU A 60 -6.660 5.181 -8.376 1.00 1.24 C ATOM 947 CD1 LEU A 60 -7.292 5.036 -9.763 1.00 1.88 C ATOM 948 CD2 LEU A 60 -5.193 5.622 -8.513 1.00 1.34 C ATOM 0 H LEU A 60 -7.738 4.508 -5.563 1.00 0.95 H new ATOM 0 HA LEU A 60 -5.967 6.762 -6.214 1.00 1.18 H new ATOM 0 HB2 LEU A 60 -8.539 5.776 -7.495 1.00 1.17 H new ATOM 0 HB3 LEU A 60 -7.568 7.116 -8.073 1.00 1.17 H new ATOM 0 HG LEU A 60 -6.640 4.229 -7.845 1.00 1.24 H new ATOM 0 HD11 LEU A 60 -6.698 4.347 -10.363 1.00 1.88 H new ATOM 0 HD12 LEU A 60 -8.306 4.649 -9.662 1.00 1.88 H new ATOM 0 HD13 LEU A 60 -7.323 6.009 -10.252 1.00 1.88 H new ATOM 0 HD21 LEU A 60 -4.646 4.887 -9.104 1.00 1.34 H new ATOM 0 HD22 LEU A 60 -5.149 6.592 -9.009 1.00 1.34 H new ATOM 0 HD23 LEU A 60 -4.743 5.700 -7.523 1.00 1.34 H new ATOM 960 N ASN A 61 -9.011 7.186 -4.976 1.00 1.19 N ATOM 961 CA ASN A 61 -9.822 8.028 -4.092 1.00 1.34 C ATOM 962 C ASN A 61 -9.428 7.880 -2.627 1.00 1.05 C ATOM 963 O ASN A 61 -8.895 8.830 -2.051 1.00 1.69 O ATOM 964 CB ASN A 61 -11.315 7.727 -4.231 1.00 2.22 C ATOM 965 CG ASN A 61 -11.857 8.234 -5.558 1.00 2.25 C ATOM 966 OD1 ASN A 61 -12.023 9.435 -5.742 1.00 2.75 O ATOM 967 ND2 ASN A 61 -12.125 7.331 -6.494 1.00 2.27 N ATOM 0 H ASN A 61 -9.493 6.333 -5.261 1.00 1.19 H new ATOM 0 HA ASN A 61 -9.628 9.053 -4.407 1.00 1.34 H new ATOM 0 HB2 ASN A 61 -11.481 6.652 -4.154 1.00 2.22 H new ATOM 0 HB3 ASN A 61 -11.861 8.193 -3.410 1.00 2.22 H new ATOM 0 HD21 ASN A 61 -12.481 7.628 -7.402 1.00 2.27 H new ATOM 0 HD22 ASN A 61 -11.974 6.340 -6.305 1.00 2.27 H new ATOM 974 N GLY A 62 -9.619 6.725 -2.010 1.00 0.89 N ATOM 975 CA GLY A 62 -9.222 6.553 -0.626 1.00 1.46 C ATOM 976 C GLY A 62 -10.179 7.269 0.293 1.00 1.18 C ATOM 977 O GLY A 62 -9.813 8.219 0.984 1.00 2.08 O ATOM 0 H GLY A 62 -10.042 5.903 -2.441 1.00 0.89 H new ATOM 0 HA2 GLY A 62 -9.197 5.492 -0.378 1.00 1.46 H new ATOM 0 HA3 GLY A 62 -8.213 6.938 -0.481 1.00 1.46 H new