USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 479 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 14 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 15 THR OG1 : rot 180:sc= 0.0192 USER MOD Single : A 4 LYS NZ :NH3+ 173:sc= -0.374 (180deg=-0.524) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0968 USER MOD Single : A 7 TYR OH : rot 180:sc= -0.107 USER MOD Single : A 13 SER OG : rot 59:sc= 0.474 USER MOD Single : A 16 ASN : amide:sc= -0.0833 K(o=-0.083,f=-0.63) USER MOD Single : A 17 CYS SG : rot -165:sc= 0.882 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN :FLIP amide:sc= -1.25 F(o=-3.4!,f=-1.3) USER MOD Single : A 26 LYS NZ :NH3+ -178:sc= 0.969 (180deg=0.966) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 SER OG : rot 33:sc= 0.00996 USER MOD Single : A 42 LYS NZ :NH3+ -119:sc= -0.569! (180deg=-2.05!) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.0769 USER MOD Single : A 46 THR OG1 : rot 180:sc=-0.000646 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 GLN : amide:sc= -0.156 K(o=-0.16,f=-1) USER MOD Single : A 53 GLN : amide:sc= -0.0246 X(o=-0.025,f=0) USER MOD Single : A 56 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 62 HIS : no HD1:sc= -0.212 K(o=-0.21,f=-1.2) USER MOD Single : A 64 LYS NZ :NH3+ -158:sc= 1.48 (180deg=0.0599) USER MOD ----------------------------------------------------------------- ATOM 45 N LYS A 4 -10.634 -5.820 -6.854 1.00 0.70 N ATOM 46 CA LYS A 4 -10.039 -4.515 -6.630 1.00 0.55 C ATOM 47 C LYS A 4 -10.506 -3.988 -5.280 1.00 0.51 C ATOM 48 O LYS A 4 -11.691 -4.066 -4.959 1.00 0.56 O ATOM 49 CB LYS A 4 -10.387 -3.548 -7.773 1.00 0.75 C ATOM 50 CG LYS A 4 -11.894 -3.459 -8.079 1.00 1.04 C ATOM 51 CD LYS A 4 -12.244 -2.285 -9.007 1.00 1.45 C ATOM 52 CE LYS A 4 -12.594 -0.992 -8.254 1.00 2.31 C ATOM 53 NZ LYS A 4 -11.497 -0.516 -7.389 1.00 3.86 N ATOM 0 HA LYS A 4 -8.953 -4.603 -6.617 1.00 0.55 H new ATOM 0 HB2 LYS A 4 -10.019 -2.554 -7.520 1.00 0.75 H new ATOM 0 HB3 LYS A 4 -9.861 -3.863 -8.675 1.00 0.75 H new ATOM 0 HG2 LYS A 4 -12.222 -4.391 -8.539 1.00 1.04 H new ATOM 0 HG3 LYS A 4 -12.445 -3.354 -7.144 1.00 1.04 H new ATOM 0 HD2 LYS A 4 -11.401 -2.093 -9.671 1.00 1.45 H new ATOM 0 HD3 LYS A 4 -13.087 -2.569 -9.637 1.00 1.45 H new ATOM 0 HE2 LYS A 4 -12.845 -0.214 -8.975 1.00 2.31 H new ATOM 0 HE3 LYS A 4 -13.482 -1.161 -7.646 1.00 2.31 H new ATOM 0 HZ1 LYS A 4 -11.742 0.417 -7.000 1.00 3.86 H new ATOM 0 HZ2 LYS A 4 -11.352 -1.189 -6.610 1.00 3.86 H new ATOM 0 HZ3 LYS A 4 -10.623 -0.439 -7.947 1.00 3.86 H new ATOM 67 N THR A 5 -9.607 -3.416 -4.482 1.00 0.46 N ATOM 68 CA THR A 5 -9.965 -2.791 -3.217 1.00 0.44 C ATOM 69 C THR A 5 -8.997 -1.672 -2.968 1.00 0.41 C ATOM 70 O THR A 5 -7.878 -1.687 -3.481 1.00 0.40 O ATOM 71 CB THR A 5 -9.943 -3.804 -2.064 1.00 0.49 C ATOM 72 OG1 THR A 5 -10.878 -4.775 -2.409 1.00 0.59 O ATOM 73 CG2 THR A 5 -10.395 -3.227 -0.716 1.00 0.53 C ATOM 0 H THR A 5 -8.611 -3.374 -4.697 1.00 0.46 H new ATOM 0 HA THR A 5 -10.983 -2.405 -3.271 1.00 0.44 H new ATOM 0 HB THR A 5 -8.919 -4.157 -1.938 1.00 0.49 H new ATOM 0 HG1 THR A 5 -10.913 -5.459 -1.708 1.00 0.59 H new ATOM 0 HG21 THR A 5 -10.351 -4.005 0.046 1.00 0.53 H new ATOM 0 HG22 THR A 5 -9.738 -2.405 -0.433 1.00 0.53 H new ATOM 0 HG23 THR A 5 -11.418 -2.861 -0.802 1.00 0.53 H new ATOM 81 N VAL A 6 -9.455 -0.695 -2.193 1.00 0.46 N ATOM 82 CA VAL A 6 -8.637 0.398 -1.778 1.00 0.36 C ATOM 83 C VAL A 6 -8.829 0.653 -0.292 1.00 0.36 C ATOM 84 O VAL A 6 -9.934 0.501 0.223 1.00 0.44 O ATOM 85 CB VAL A 6 -8.909 1.587 -2.706 1.00 0.38 C ATOM 86 CG1 VAL A 6 -10.393 1.889 -2.927 1.00 0.49 C ATOM 87 CG2 VAL A 6 -8.216 2.875 -2.264 1.00 0.32 C ATOM 0 H VAL A 6 -10.412 -0.655 -1.842 1.00 0.46 H new ATOM 0 HA VAL A 6 -7.573 0.183 -1.877 1.00 0.36 H new ATOM 0 HB VAL A 6 -8.482 1.254 -3.652 1.00 0.38 H new ATOM 0 HG11 VAL A 6 -10.495 2.744 -3.595 1.00 0.49 H new ATOM 0 HG12 VAL A 6 -10.879 1.021 -3.372 1.00 0.49 H new ATOM 0 HG13 VAL A 6 -10.864 2.118 -1.971 1.00 0.49 H new ATOM 0 HG21 VAL A 6 -8.452 3.675 -2.966 1.00 0.32 H new ATOM 0 HG22 VAL A 6 -8.563 3.152 -1.269 1.00 0.32 H new ATOM 0 HG23 VAL A 6 -7.138 2.719 -2.242 1.00 0.32 H new ATOM 97 N TYR A 7 -7.724 0.955 0.391 1.00 0.30 N ATOM 98 CA TYR A 7 -7.634 0.981 1.839 1.00 0.33 C ATOM 99 C TYR A 7 -7.010 2.321 2.230 1.00 0.39 C ATOM 100 O TYR A 7 -6.081 2.778 1.563 1.00 0.58 O ATOM 101 CB TYR A 7 -6.780 -0.206 2.317 1.00 0.32 C ATOM 102 CG TYR A 7 -7.127 -1.564 1.729 1.00 0.29 C ATOM 103 CD1 TYR A 7 -6.681 -1.912 0.438 1.00 1.83 C ATOM 104 CD2 TYR A 7 -7.738 -2.542 2.535 1.00 1.90 C ATOM 105 CE1 TYR A 7 -6.927 -3.197 -0.074 1.00 1.88 C ATOM 106 CE2 TYR A 7 -7.954 -3.838 2.034 1.00 1.88 C ATOM 107 CZ TYR A 7 -7.576 -4.156 0.721 1.00 0.43 C ATOM 108 OH TYR A 7 -7.735 -5.431 0.267 1.00 0.60 O ATOM 0 H TYR A 7 -6.845 1.194 -0.068 1.00 0.30 H new ATOM 0 HA TYR A 7 -8.613 0.887 2.308 1.00 0.33 H new ATOM 0 HB2 TYR A 7 -5.736 0.009 2.089 1.00 0.32 H new ATOM 0 HB3 TYR A 7 -6.862 -0.272 3.402 1.00 0.32 H new ATOM 0 HD1 TYR A 7 -6.148 -1.188 -0.160 1.00 1.83 H new ATOM 0 HD2 TYR A 7 -8.042 -2.297 3.542 1.00 1.90 H new ATOM 0 HE1 TYR A 7 -6.617 -3.447 -1.078 1.00 1.88 H new ATOM 0 HE2 TYR A 7 -8.411 -4.589 2.661 1.00 1.88 H new ATOM 0 HH TYR A 7 -8.203 -5.963 0.944 1.00 0.60 H new ATOM 118 N ARG A 8 -7.536 2.985 3.259 1.00 0.22 N ATOM 119 CA ARG A 8 -7.094 4.311 3.643 1.00 0.21 C ATOM 120 C ARG A 8 -5.873 4.195 4.547 1.00 0.24 C ATOM 121 O ARG A 8 -5.910 3.387 5.471 1.00 0.29 O ATOM 122 CB ARG A 8 -8.230 5.042 4.364 1.00 0.34 C ATOM 123 CG ARG A 8 -7.999 6.533 4.153 1.00 1.32 C ATOM 124 CD ARG A 8 -8.905 7.404 5.019 1.00 1.54 C ATOM 125 NE ARG A 8 -8.622 8.817 4.743 1.00 2.66 N ATOM 126 CZ ARG A 8 -9.034 9.483 3.651 1.00 3.21 C ATOM 127 NH1 ARG A 8 -9.909 8.931 2.800 1.00 3.52 N ATOM 128 NH2 ARG A 8 -8.552 10.706 3.406 1.00 4.69 N ATOM 0 H ARG A 8 -8.282 2.612 3.846 1.00 0.22 H new ATOM 0 HA ARG A 8 -6.821 4.881 2.755 1.00 0.21 H new ATOM 0 HB2 ARG A 8 -9.198 4.741 3.964 1.00 0.34 H new ATOM 0 HB3 ARG A 8 -8.234 4.798 5.426 1.00 0.34 H new ATOM 0 HG2 ARG A 8 -6.958 6.769 4.374 1.00 1.32 H new ATOM 0 HG3 ARG A 8 -8.165 6.776 3.104 1.00 1.32 H new ATOM 0 HD2 ARG A 8 -9.951 7.182 4.809 1.00 1.54 H new ATOM 0 HD3 ARG A 8 -8.738 7.187 6.074 1.00 1.54 H new ATOM 0 HE ARG A 8 -8.072 9.332 5.431 1.00 2.66 H new ATOM 0 HH11 ARG A 8 -10.271 7.994 2.977 1.00 3.52 H new ATOM 0 HH12 ARG A 8 -10.213 9.448 1.975 1.00 3.52 H new ATOM 0 HH21 ARG A 8 -7.877 11.126 4.046 1.00 4.69 H new ATOM 0 HH22 ARG A 8 -8.859 11.219 2.580 1.00 4.69 H new ATOM 142 N VAL A 9 -4.820 4.979 4.289 1.00 0.36 N ATOM 143 CA VAL A 9 -3.576 4.972 5.049 1.00 0.41 C ATOM 144 C VAL A 9 -3.324 6.354 5.642 1.00 0.44 C ATOM 145 O VAL A 9 -3.595 7.359 4.988 1.00 0.50 O ATOM 146 CB VAL A 9 -2.387 4.524 4.173 1.00 0.46 C ATOM 147 CG1 VAL A 9 -2.463 5.017 2.721 1.00 0.39 C ATOM 148 CG2 VAL A 9 -1.044 4.945 4.781 1.00 0.66 C ATOM 0 H VAL A 9 -4.815 5.653 3.523 1.00 0.36 H new ATOM 0 HA VAL A 9 -3.672 4.252 5.861 1.00 0.41 H new ATOM 0 HB VAL A 9 -2.456 3.436 4.150 1.00 0.46 H new ATOM 0 HG11 VAL A 9 -1.592 4.661 2.170 1.00 0.39 H new ATOM 0 HG12 VAL A 9 -3.370 4.634 2.254 1.00 0.39 H new ATOM 0 HG13 VAL A 9 -2.481 6.107 2.707 1.00 0.39 H new ATOM 0 HG21 VAL A 9 -0.232 4.611 4.135 1.00 0.66 H new ATOM 0 HG22 VAL A 9 -1.011 6.031 4.874 1.00 0.66 H new ATOM 0 HG23 VAL A 9 -0.933 4.493 5.767 1.00 0.66 H new ATOM 158 N ASP A 10 -2.730 6.367 6.840 1.00 0.44 N ATOM 159 CA ASP A 10 -2.200 7.547 7.497 1.00 0.45 C ATOM 160 C ASP A 10 -0.879 7.139 8.144 1.00 0.38 C ATOM 161 O ASP A 10 -0.722 5.972 8.513 1.00 0.46 O ATOM 162 CB ASP A 10 -3.202 8.032 8.555 1.00 0.66 C ATOM 163 CG ASP A 10 -4.183 9.040 7.969 1.00 1.11 C ATOM 164 OD1 ASP A 10 -3.735 10.185 7.748 1.00 2.40 O ATOM 165 OD2 ASP A 10 -5.355 8.655 7.759 1.00 2.19 O ATOM 0 H ASP A 10 -2.605 5.519 7.392 1.00 0.44 H new ATOM 0 HA ASP A 10 -2.037 8.363 6.793 1.00 0.45 H new ATOM 0 HB2 ASP A 10 -3.750 7.180 8.957 1.00 0.66 H new ATOM 0 HB3 ASP A 10 -2.664 8.487 9.387 1.00 0.66 H new ATOM 170 N GLY A 11 0.062 8.080 8.278 1.00 0.65 N ATOM 171 CA GLY A 11 1.275 7.927 9.073 1.00 0.72 C ATOM 172 C GLY A 11 2.463 8.586 8.378 1.00 0.76 C ATOM 173 O GLY A 11 2.962 9.615 8.824 1.00 1.41 O ATOM 0 H GLY A 11 -0.005 8.990 7.823 1.00 0.65 H new ATOM 0 HA2 GLY A 11 1.130 8.373 10.057 1.00 0.72 H new ATOM 0 HA3 GLY A 11 1.481 6.868 9.231 1.00 0.72 H new ATOM 177 N LEU A 12 2.912 7.970 7.286 1.00 0.77 N ATOM 178 CA LEU A 12 4.028 8.442 6.479 1.00 0.77 C ATOM 179 C LEU A 12 3.735 9.797 5.826 1.00 0.84 C ATOM 180 O LEU A 12 2.586 10.229 5.757 1.00 1.04 O ATOM 181 CB LEU A 12 4.409 7.361 5.451 1.00 0.95 C ATOM 182 CG LEU A 12 3.421 7.075 4.297 1.00 1.16 C ATOM 183 CD1 LEU A 12 1.917 7.210 4.583 1.00 1.88 C ATOM 184 CD2 LEU A 12 3.822 7.901 3.064 1.00 2.32 C ATOM 0 H LEU A 12 2.497 7.108 6.932 1.00 0.77 H new ATOM 0 HA LEU A 12 4.885 8.613 7.130 1.00 0.77 H new ATOM 0 HB2 LEU A 12 5.365 7.642 5.010 1.00 0.95 H new ATOM 0 HB3 LEU A 12 4.570 6.428 5.992 1.00 0.95 H new ATOM 0 HG LEU A 12 3.525 6.004 4.124 1.00 1.16 H new ATOM 0 HD11 LEU A 12 1.353 6.978 3.680 1.00 1.88 H new ATOM 0 HD12 LEU A 12 1.634 6.517 5.375 1.00 1.88 H new ATOM 0 HD13 LEU A 12 1.696 8.230 4.897 1.00 1.88 H new ATOM 0 HD21 LEU A 12 3.126 7.700 2.249 1.00 2.32 H new ATOM 0 HD22 LEU A 12 3.794 8.962 3.312 1.00 2.32 H new ATOM 0 HD23 LEU A 12 4.831 7.627 2.755 1.00 2.32 H new ATOM 196 N SER A 13 4.770 10.461 5.307 1.00 1.03 N ATOM 197 CA SER A 13 4.602 11.700 4.561 1.00 1.35 C ATOM 198 C SER A 13 5.849 11.980 3.722 1.00 1.03 C ATOM 199 O SER A 13 6.548 12.961 3.974 1.00 1.34 O ATOM 200 CB SER A 13 4.294 12.852 5.530 1.00 2.04 C ATOM 201 OG SER A 13 5.368 13.029 6.433 1.00 2.84 O ATOM 0 H SER A 13 5.739 10.154 5.393 1.00 1.03 H new ATOM 0 HA SER A 13 3.760 11.606 3.876 1.00 1.35 H new ATOM 0 HB2 SER A 13 4.124 13.772 4.971 1.00 2.04 H new ATOM 0 HB3 SER A 13 3.377 12.639 6.080 1.00 2.04 H new ATOM 0 HG SER A 13 6.189 13.218 5.932 1.00 2.84 H new ATOM 207 N CYS A 14 6.145 11.125 2.736 1.00 0.76 N ATOM 208 CA CYS A 14 7.263 11.345 1.826 1.00 0.75 C ATOM 209 C CYS A 14 7.062 10.538 0.545 1.00 0.66 C ATOM 210 O CYS A 14 6.726 9.354 0.602 1.00 0.62 O ATOM 211 CB CYS A 14 8.591 10.972 2.495 1.00 0.96 C ATOM 212 SG CYS A 14 9.940 11.612 1.474 1.00 1.83 S ATOM 0 H CYS A 14 5.619 10.271 2.552 1.00 0.76 H new ATOM 0 HA CYS A 14 7.300 12.404 1.571 1.00 0.75 H new ATOM 0 HB2 CYS A 14 8.642 11.393 3.499 1.00 0.96 H new ATOM 0 HB3 CYS A 14 8.673 9.890 2.599 1.00 0.96 H new ATOM 0 HG CYS A 14 11.080 11.310 2.022 1.00 1.83 H new ATOM 218 N THR A 15 7.292 11.165 -0.612 1.00 0.73 N ATOM 219 CA THR A 15 7.209 10.526 -1.918 1.00 0.72 C ATOM 220 C THR A 15 8.082 9.274 -1.940 1.00 0.62 C ATOM 221 O THR A 15 7.633 8.208 -2.339 1.00 0.59 O ATOM 222 CB THR A 15 7.677 11.532 -2.973 1.00 0.85 C ATOM 223 OG1 THR A 15 8.851 12.159 -2.486 1.00 2.18 O ATOM 224 CG2 THR A 15 6.601 12.594 -3.222 1.00 2.08 C ATOM 0 H THR A 15 7.546 12.152 -0.662 1.00 0.73 H new ATOM 0 HA THR A 15 6.184 10.224 -2.130 1.00 0.72 H new ATOM 0 HB THR A 15 7.871 11.015 -3.913 1.00 0.85 H new ATOM 0 HG1 THR A 15 9.173 12.808 -3.146 1.00 2.18 H new ATOM 0 HG21 THR A 15 6.953 13.299 -3.975 1.00 2.08 H new ATOM 0 HG22 THR A 15 5.689 12.112 -3.575 1.00 2.08 H new ATOM 0 HG23 THR A 15 6.394 13.127 -2.294 1.00 2.08 H new ATOM 232 N ASN A 16 9.325 9.404 -1.475 1.00 0.65 N ATOM 233 CA ASN A 16 10.258 8.293 -1.296 1.00 0.61 C ATOM 234 C ASN A 16 9.575 7.072 -0.663 1.00 0.51 C ATOM 235 O ASN A 16 9.676 5.963 -1.186 1.00 0.48 O ATOM 236 CB ASN A 16 11.458 8.728 -0.438 1.00 0.75 C ATOM 237 CG ASN A 16 12.238 9.897 -1.037 1.00 1.64 C ATOM 238 OD1 ASN A 16 12.167 10.158 -2.233 1.00 2.53 O ATOM 239 ND2 ASN A 16 12.968 10.632 -0.207 1.00 2.30 N ATOM 0 H ASN A 16 9.719 10.306 -1.206 1.00 0.65 H new ATOM 0 HA ASN A 16 10.612 8.004 -2.286 1.00 0.61 H new ATOM 0 HB2 ASN A 16 11.104 9.007 0.554 1.00 0.75 H new ATOM 0 HB3 ASN A 16 12.130 7.880 -0.310 1.00 0.75 H new ATOM 0 HD21 ASN A 16 13.487 11.436 -0.560 1.00 2.30 H new ATOM 0 HD22 ASN A 16 13.010 10.393 0.784 1.00 2.30 H new ATOM 246 N CYS A 17 8.870 7.270 0.458 1.00 0.50 N ATOM 247 CA CYS A 17 8.176 6.182 1.140 1.00 0.43 C ATOM 248 C CYS A 17 7.078 5.623 0.245 1.00 0.38 C ATOM 249 O CYS A 17 6.958 4.407 0.112 1.00 0.34 O ATOM 250 CB CYS A 17 7.587 6.619 2.487 1.00 0.50 C ATOM 251 SG CYS A 17 8.872 6.571 3.759 1.00 0.80 S ATOM 0 H CYS A 17 8.768 8.179 0.910 1.00 0.50 H new ATOM 0 HA CYS A 17 8.913 5.406 1.347 1.00 0.43 H new ATOM 0 HB2 CYS A 17 7.179 7.627 2.407 1.00 0.50 H new ATOM 0 HB3 CYS A 17 6.762 5.962 2.764 1.00 0.50 H new ATOM 0 HG CYS A 17 8.321 6.634 4.935 1.00 0.80 H new ATOM 257 N ALA A 18 6.284 6.496 -0.381 1.00 0.44 N ATOM 258 CA ALA A 18 5.247 6.069 -1.314 1.00 0.45 C ATOM 259 C ALA A 18 5.822 5.177 -2.419 1.00 0.42 C ATOM 260 O ALA A 18 5.279 4.111 -2.709 1.00 0.39 O ATOM 261 CB ALA A 18 4.528 7.286 -1.907 1.00 0.55 C ATOM 0 H ALA A 18 6.343 7.506 -0.255 1.00 0.44 H new ATOM 0 HA ALA A 18 4.519 5.474 -0.762 1.00 0.45 H new ATOM 0 HB1 ALA A 18 3.757 6.951 -2.601 1.00 0.55 H new ATOM 0 HB2 ALA A 18 4.068 7.863 -1.105 1.00 0.55 H new ATOM 0 HB3 ALA A 18 5.247 7.911 -2.437 1.00 0.55 H new ATOM 267 N ALA A 19 6.938 5.610 -3.007 1.00 0.45 N ATOM 268 CA ALA A 19 7.630 4.904 -4.073 1.00 0.47 C ATOM 269 C ALA A 19 8.096 3.536 -3.573 1.00 0.40 C ATOM 270 O ALA A 19 7.860 2.514 -4.219 1.00 0.40 O ATOM 271 CB ALA A 19 8.802 5.748 -4.581 1.00 0.58 C ATOM 0 H ALA A 19 7.393 6.484 -2.744 1.00 0.45 H new ATOM 0 HA ALA A 19 6.949 4.741 -4.908 1.00 0.47 H new ATOM 0 HB1 ALA A 19 9.316 5.213 -5.380 1.00 0.58 H new ATOM 0 HB2 ALA A 19 8.428 6.698 -4.963 1.00 0.58 H new ATOM 0 HB3 ALA A 19 9.498 5.935 -3.763 1.00 0.58 H new ATOM 277 N LYS A 20 8.750 3.511 -2.406 1.00 0.40 N ATOM 278 CA LYS A 20 9.154 2.259 -1.780 1.00 0.40 C ATOM 279 C LYS A 20 7.940 1.337 -1.638 1.00 0.34 C ATOM 280 O LYS A 20 7.993 0.163 -2.002 1.00 0.39 O ATOM 281 CB LYS A 20 9.811 2.519 -0.412 1.00 0.43 C ATOM 282 CG LYS A 20 10.909 1.480 -0.142 1.00 0.83 C ATOM 283 CD LYS A 20 12.221 1.947 -0.791 1.00 2.02 C ATOM 284 CE LYS A 20 13.172 0.770 -1.042 1.00 2.91 C ATOM 285 NZ LYS A 20 14.454 1.217 -1.624 1.00 4.23 N ATOM 0 H LYS A 20 9.008 4.346 -1.881 1.00 0.40 H new ATOM 0 HA LYS A 20 9.893 1.769 -2.414 1.00 0.40 H new ATOM 0 HB2 LYS A 20 10.237 3.522 -0.390 1.00 0.43 H new ATOM 0 HB3 LYS A 20 9.058 2.475 0.375 1.00 0.43 H new ATOM 0 HG2 LYS A 20 11.047 1.350 0.931 1.00 0.83 H new ATOM 0 HG3 LYS A 20 10.615 0.511 -0.545 1.00 0.83 H new ATOM 0 HD2 LYS A 20 12.004 2.448 -1.734 1.00 2.02 H new ATOM 0 HD3 LYS A 20 12.708 2.678 -0.146 1.00 2.02 H new ATOM 0 HE2 LYS A 20 13.361 0.248 -0.104 1.00 2.91 H new ATOM 0 HE3 LYS A 20 12.697 0.055 -1.714 1.00 2.91 H new ATOM 0 HZ1 LYS A 20 15.070 0.394 -1.779 1.00 4.23 H new ATOM 0 HZ2 LYS A 20 14.276 1.693 -2.532 1.00 4.23 H new ATOM 0 HZ3 LYS A 20 14.919 1.880 -0.971 1.00 4.23 H new ATOM 299 N PHE A 21 6.843 1.888 -1.117 1.00 0.30 N ATOM 300 CA PHE A 21 5.603 1.168 -0.909 1.00 0.31 C ATOM 301 C PHE A 21 5.086 0.553 -2.208 1.00 0.31 C ATOM 302 O PHE A 21 4.897 -0.658 -2.264 1.00 0.33 O ATOM 303 CB PHE A 21 4.538 2.082 -0.295 1.00 0.32 C ATOM 304 CG PHE A 21 4.177 1.749 1.132 1.00 0.80 C ATOM 305 CD1 PHE A 21 3.713 0.460 1.455 1.00 1.75 C ATOM 306 CD2 PHE A 21 4.109 2.781 2.082 1.00 2.25 C ATOM 307 CE1 PHE A 21 3.163 0.210 2.720 1.00 1.90 C ATOM 308 CE2 PHE A 21 3.555 2.529 3.344 1.00 2.37 C ATOM 309 CZ PHE A 21 3.046 1.255 3.650 1.00 1.32 C ATOM 0 H PHE A 21 6.799 2.864 -0.825 1.00 0.30 H new ATOM 0 HA PHE A 21 5.812 0.356 -0.212 1.00 0.31 H new ATOM 0 HB2 PHE A 21 4.893 3.112 -0.336 1.00 0.32 H new ATOM 0 HB3 PHE A 21 3.637 2.031 -0.906 1.00 0.32 H new ATOM 0 HD1 PHE A 21 3.781 -0.336 0.728 1.00 1.75 H new ATOM 0 HD2 PHE A 21 4.482 3.765 1.841 1.00 2.25 H new ATOM 0 HE1 PHE A 21 2.830 -0.784 2.978 1.00 1.90 H new ATOM 0 HE2 PHE A 21 3.519 3.315 4.083 1.00 2.37 H new ATOM 0 HZ PHE A 21 2.565 1.080 4.601 1.00 1.32 H new ATOM 319 N GLU A 22 4.806 1.357 -3.242 1.00 0.31 N ATOM 320 CA GLU A 22 4.219 0.789 -4.451 1.00 0.35 C ATOM 321 C GLU A 22 5.117 -0.311 -4.997 1.00 0.32 C ATOM 322 O GLU A 22 4.626 -1.355 -5.413 1.00 0.34 O ATOM 323 CB GLU A 22 3.902 1.835 -5.525 1.00 0.42 C ATOM 324 CG GLU A 22 5.115 2.482 -6.185 1.00 0.47 C ATOM 325 CD GLU A 22 4.698 3.491 -7.235 1.00 1.27 C ATOM 326 OE1 GLU A 22 4.151 3.009 -8.253 1.00 2.20 O ATOM 327 OE2 GLU A 22 4.940 4.693 -7.017 1.00 2.73 O ATOM 0 H GLU A 22 4.970 2.363 -3.264 1.00 0.31 H new ATOM 0 HA GLU A 22 3.257 0.362 -4.168 1.00 0.35 H new ATOM 0 HB2 GLU A 22 3.296 1.364 -6.299 1.00 0.42 H new ATOM 0 HB3 GLU A 22 3.292 2.619 -5.076 1.00 0.42 H new ATOM 0 HG2 GLU A 22 5.725 2.974 -5.427 1.00 0.47 H new ATOM 0 HG3 GLU A 22 5.736 1.712 -6.644 1.00 0.47 H new ATOM 334 N ARG A 23 6.430 -0.082 -4.975 1.00 0.29 N ATOM 335 CA ARG A 23 7.395 -1.063 -5.436 1.00 0.30 C ATOM 336 C ARG A 23 7.275 -2.350 -4.612 1.00 0.29 C ATOM 337 O ARG A 23 7.140 -3.424 -5.192 1.00 0.31 O ATOM 338 CB ARG A 23 8.798 -0.446 -5.408 1.00 0.35 C ATOM 339 CG ARG A 23 9.732 -1.094 -6.438 1.00 0.68 C ATOM 340 CD ARG A 23 10.992 -0.232 -6.597 1.00 1.20 C ATOM 341 NE ARG A 23 11.740 -0.603 -7.810 1.00 1.73 N ATOM 342 CZ ARG A 23 12.561 0.216 -8.489 1.00 2.43 C ATOM 343 NH1 ARG A 23 12.858 1.426 -8.000 1.00 2.92 N ATOM 344 NH2 ARG A 23 13.079 -0.174 -9.660 1.00 3.22 N ATOM 0 H ARG A 23 6.847 0.786 -4.638 1.00 0.29 H new ATOM 0 HA ARG A 23 7.192 -1.345 -6.469 1.00 0.30 H new ATOM 0 HB2 ARG A 23 8.727 0.624 -5.605 1.00 0.35 H new ATOM 0 HB3 ARG A 23 9.224 -0.559 -4.411 1.00 0.35 H new ATOM 0 HG2 ARG A 23 10.004 -2.099 -6.117 1.00 0.68 H new ATOM 0 HG3 ARG A 23 9.222 -1.193 -7.396 1.00 0.68 H new ATOM 0 HD2 ARG A 23 10.712 0.820 -6.646 1.00 1.20 H new ATOM 0 HD3 ARG A 23 11.631 -0.351 -5.722 1.00 1.20 H new ATOM 0 HE ARG A 23 11.626 -1.554 -8.161 1.00 1.73 H new ATOM 0 HH11 ARG A 23 12.461 1.728 -7.110 1.00 2.92 H new ATOM 0 HH12 ARG A 23 13.481 2.046 -8.517 1.00 2.92 H new ATOM 0 HH21 ARG A 23 12.851 -1.094 -10.038 1.00 3.22 H new ATOM 0 HH22 ARG A 23 13.702 0.448 -10.175 1.00 3.22 H new ATOM 358 N ASN A 24 7.241 -2.243 -3.277 1.00 0.27 N ATOM 359 CA ASN A 24 6.966 -3.385 -2.405 1.00 0.28 C ATOM 360 C ASN A 24 5.722 -4.128 -2.893 1.00 0.29 C ATOM 361 O ASN A 24 5.764 -5.340 -3.075 1.00 0.33 O ATOM 362 CB ASN A 24 6.745 -2.970 -0.937 1.00 0.35 C ATOM 363 CG ASN A 24 8.003 -2.756 -0.103 1.00 0.63 C ATOM 364 OD1 ASN A 24 7.805 -2.526 1.194 1.00 1.34 O flip ATOM 365 ND2 ASN A 24 9.129 -2.816 -0.585 1.00 1.14 N flip ATOM 0 H ASN A 24 7.402 -1.368 -2.778 1.00 0.27 H new ATOM 0 HA ASN A 24 7.844 -4.029 -2.447 1.00 0.28 H new ATOM 0 HB2 ASN A 24 6.165 -2.047 -0.925 1.00 0.35 H new ATOM 0 HB3 ASN A 24 6.138 -3.735 -0.452 1.00 0.35 H new ATOM 0 HD21 ASN A 24 9.248 -2.994 -1.582 1.00 1.14 H new ATOM 0 HD22 ASN A 24 9.947 -2.688 0.011 1.00 1.14 H new ATOM 372 N VAL A 25 4.609 -3.417 -3.105 1.00 0.28 N ATOM 373 CA VAL A 25 3.374 -4.044 -3.571 1.00 0.29 C ATOM 374 C VAL A 25 3.594 -4.743 -4.920 1.00 0.29 C ATOM 375 O VAL A 25 3.224 -5.901 -5.085 1.00 0.31 O ATOM 376 CB VAL A 25 2.215 -3.025 -3.592 1.00 0.31 C ATOM 377 CG1 VAL A 25 0.905 -3.709 -3.993 1.00 0.33 C ATOM 378 CG2 VAL A 25 2.007 -2.397 -2.210 1.00 0.34 C ATOM 0 H VAL A 25 4.541 -2.410 -2.961 1.00 0.28 H new ATOM 0 HA VAL A 25 3.082 -4.823 -2.866 1.00 0.29 H new ATOM 0 HB VAL A 25 2.481 -2.254 -4.315 1.00 0.31 H new ATOM 0 HG11 VAL A 25 0.099 -2.975 -4.002 1.00 0.33 H new ATOM 0 HG12 VAL A 25 1.011 -4.144 -4.987 1.00 0.33 H new ATOM 0 HG13 VAL A 25 0.671 -4.496 -3.276 1.00 0.33 H new ATOM 0 HG21 VAL A 25 1.184 -1.683 -2.255 1.00 0.34 H new ATOM 0 HG22 VAL A 25 1.771 -3.178 -1.487 1.00 0.34 H new ATOM 0 HG23 VAL A 25 2.918 -1.882 -1.903 1.00 0.34 H new ATOM 388 N LYS A 26 4.221 -4.056 -5.873 1.00 0.31 N ATOM 389 CA LYS A 26 4.585 -4.590 -7.178 1.00 0.32 C ATOM 390 C LYS A 26 5.421 -5.875 -7.064 1.00 0.32 C ATOM 391 O LYS A 26 5.232 -6.786 -7.864 1.00 0.35 O ATOM 392 CB LYS A 26 5.284 -3.484 -7.989 1.00 0.35 C ATOM 393 CG LYS A 26 4.265 -2.619 -8.748 1.00 0.44 C ATOM 394 CD LYS A 26 4.636 -1.129 -8.798 1.00 0.56 C ATOM 395 CE LYS A 26 3.683 -0.389 -9.752 1.00 0.69 C ATOM 396 NZ LYS A 26 3.996 1.051 -9.874 1.00 1.48 N ATOM 0 H LYS A 26 4.497 -3.082 -5.751 1.00 0.31 H new ATOM 0 HA LYS A 26 3.684 -4.890 -7.712 1.00 0.32 H new ATOM 0 HB2 LYS A 26 5.871 -2.855 -7.320 1.00 0.35 H new ATOM 0 HB3 LYS A 26 5.981 -3.934 -8.696 1.00 0.35 H new ATOM 0 HG2 LYS A 26 4.170 -2.995 -9.767 1.00 0.44 H new ATOM 0 HG3 LYS A 26 3.288 -2.726 -8.276 1.00 0.44 H new ATOM 0 HD2 LYS A 26 4.576 -0.696 -7.800 1.00 0.56 H new ATOM 0 HD3 LYS A 26 5.666 -1.012 -9.134 1.00 0.56 H new ATOM 0 HE2 LYS A 26 3.732 -0.851 -10.738 1.00 0.69 H new ATOM 0 HE3 LYS A 26 2.659 -0.504 -9.397 1.00 0.69 H new ATOM 0 HZ1 LYS A 26 3.302 1.505 -10.502 1.00 1.48 H new ATOM 0 HZ2 LYS A 26 3.956 1.496 -8.935 1.00 1.48 H new ATOM 0 HZ3 LYS A 26 4.950 1.166 -10.271 1.00 1.48 H new ATOM 410 N GLU A 27 6.317 -5.977 -6.078 1.00 0.31 N ATOM 411 CA GLU A 27 7.078 -7.202 -5.845 1.00 0.33 C ATOM 412 C GLU A 27 6.193 -8.386 -5.411 1.00 0.36 C ATOM 413 O GLU A 27 6.633 -9.531 -5.502 1.00 0.48 O ATOM 414 CB GLU A 27 8.212 -6.948 -4.838 1.00 0.38 C ATOM 415 CG GLU A 27 9.309 -6.047 -5.430 1.00 0.51 C ATOM 416 CD GLU A 27 10.395 -5.694 -4.419 1.00 1.23 C ATOM 417 OE1 GLU A 27 10.681 -6.555 -3.559 1.00 1.96 O ATOM 418 OE2 GLU A 27 10.931 -4.569 -4.537 1.00 2.09 O ATOM 0 H GLU A 27 6.532 -5.221 -5.427 1.00 0.31 H new ATOM 0 HA GLU A 27 7.518 -7.491 -6.800 1.00 0.33 H new ATOM 0 HB2 GLU A 27 7.804 -6.483 -3.941 1.00 0.38 H new ATOM 0 HB3 GLU A 27 8.648 -7.900 -4.534 1.00 0.38 H new ATOM 0 HG2 GLU A 27 9.764 -6.549 -6.284 1.00 0.51 H new ATOM 0 HG3 GLU A 27 8.856 -5.129 -5.805 1.00 0.51 H new ATOM 425 N ILE A 28 4.965 -8.157 -4.929 1.00 0.33 N ATOM 426 CA ILE A 28 4.090 -9.246 -4.506 1.00 0.35 C ATOM 427 C ILE A 28 3.488 -9.929 -5.740 1.00 0.33 C ATOM 428 O ILE A 28 2.646 -9.368 -6.441 1.00 0.47 O ATOM 429 CB ILE A 28 2.964 -8.749 -3.588 1.00 0.37 C ATOM 430 CG1 ILE A 28 3.466 -7.893 -2.412 1.00 0.39 C ATOM 431 CG2 ILE A 28 2.125 -9.917 -3.051 1.00 0.48 C ATOM 432 CD1 ILE A 28 2.317 -7.204 -1.670 1.00 1.22 C ATOM 0 H ILE A 28 4.560 -7.227 -4.824 1.00 0.33 H new ATOM 0 HA ILE A 28 4.690 -9.958 -3.940 1.00 0.35 H new ATOM 0 HB ILE A 28 2.342 -8.109 -4.214 1.00 0.37 H new ATOM 0 HG12 ILE A 28 4.020 -8.523 -1.716 1.00 0.39 H new ATOM 0 HG13 ILE A 28 4.161 -7.140 -2.783 1.00 0.39 H new ATOM 0 HG21 ILE A 28 1.337 -9.532 -2.405 1.00 0.48 H new ATOM 0 HG22 ILE A 28 1.678 -10.458 -3.885 1.00 0.48 H new ATOM 0 HG23 ILE A 28 2.764 -10.592 -2.481 1.00 0.48 H new ATOM 0 HD11 ILE A 28 2.718 -6.611 -0.848 1.00 1.22 H new ATOM 0 HD12 ILE A 28 1.778 -6.553 -2.358 1.00 1.22 H new ATOM 0 HD13 ILE A 28 1.636 -7.957 -1.275 1.00 1.22 H new ATOM 444 N GLU A 29 3.829 -11.197 -5.931 1.00 0.52 N ATOM 445 CA GLU A 29 3.313 -12.088 -6.957 1.00 0.58 C ATOM 446 C GLU A 29 1.918 -12.593 -6.564 1.00 0.77 C ATOM 447 O GLU A 29 1.672 -13.783 -6.381 1.00 2.07 O ATOM 448 CB GLU A 29 4.327 -13.227 -7.115 1.00 1.02 C ATOM 449 CG GLU A 29 5.468 -12.877 -8.079 1.00 1.31 C ATOM 450 CD GLU A 29 5.062 -13.132 -9.527 1.00 2.69 C ATOM 451 OE1 GLU A 29 5.097 -14.319 -9.916 1.00 3.41 O ATOM 452 OE2 GLU A 29 4.710 -12.146 -10.207 1.00 3.92 O ATOM 0 H GLU A 29 4.517 -11.658 -5.335 1.00 0.52 H new ATOM 0 HA GLU A 29 3.193 -11.577 -7.913 1.00 0.58 H new ATOM 0 HB2 GLU A 29 4.745 -13.474 -6.139 1.00 1.02 H new ATOM 0 HB3 GLU A 29 3.813 -14.118 -7.476 1.00 1.02 H new ATOM 0 HG2 GLU A 29 5.745 -11.830 -7.955 1.00 1.31 H new ATOM 0 HG3 GLU A 29 6.349 -13.471 -7.835 1.00 1.31 H new ATOM 459 N GLY A 30 1.012 -11.634 -6.420 1.00 0.81 N ATOM 460 CA GLY A 30 -0.379 -11.816 -6.023 1.00 0.80 C ATOM 461 C GLY A 30 -1.275 -10.690 -6.544 1.00 0.66 C ATOM 462 O GLY A 30 -2.427 -10.920 -6.903 1.00 0.81 O ATOM 0 H GLY A 30 1.241 -10.654 -6.586 1.00 0.81 H new ATOM 0 HA2 GLY A 30 -0.742 -12.772 -6.400 1.00 0.80 H new ATOM 0 HA3 GLY A 30 -0.443 -11.857 -4.936 1.00 0.80 H new ATOM 466 N VAL A 31 -0.769 -9.454 -6.574 1.00 0.53 N ATOM 467 CA VAL A 31 -1.483 -8.325 -7.133 1.00 0.46 C ATOM 468 C VAL A 31 -1.245 -8.280 -8.649 1.00 0.47 C ATOM 469 O VAL A 31 -0.429 -9.030 -9.179 1.00 0.64 O ATOM 470 CB VAL A 31 -1.013 -7.071 -6.378 1.00 0.59 C ATOM 471 CG1 VAL A 31 0.434 -6.701 -6.696 1.00 0.66 C ATOM 472 CG2 VAL A 31 -1.902 -5.862 -6.632 1.00 0.68 C ATOM 0 H VAL A 31 0.153 -9.217 -6.207 1.00 0.53 H new ATOM 0 HA VAL A 31 -2.563 -8.399 -7.008 1.00 0.46 H new ATOM 0 HB VAL A 31 -1.083 -7.340 -5.324 1.00 0.59 H new ATOM 0 HG11 VAL A 31 0.713 -5.809 -6.136 1.00 0.66 H new ATOM 0 HG12 VAL A 31 1.090 -7.525 -6.416 1.00 0.66 H new ATOM 0 HG13 VAL A 31 0.533 -6.505 -7.764 1.00 0.66 H new ATOM 0 HG21 VAL A 31 -1.522 -5.007 -6.073 1.00 0.68 H new ATOM 0 HG22 VAL A 31 -1.903 -5.628 -7.697 1.00 0.68 H new ATOM 0 HG23 VAL A 31 -2.919 -6.084 -6.308 1.00 0.68 H new ATOM 482 N THR A 32 -1.956 -7.395 -9.348 1.00 0.49 N ATOM 483 CA THR A 32 -1.749 -7.094 -10.754 1.00 0.54 C ATOM 484 C THR A 32 -1.448 -5.609 -10.878 1.00 0.56 C ATOM 485 O THR A 32 -0.358 -5.250 -11.314 1.00 0.60 O ATOM 486 CB THR A 32 -2.971 -7.521 -11.573 1.00 0.56 C ATOM 487 OG1 THR A 32 -3.214 -8.893 -11.339 1.00 0.58 O ATOM 488 CG2 THR A 32 -2.763 -7.287 -13.072 1.00 0.68 C ATOM 0 H THR A 32 -2.714 -6.854 -8.933 1.00 0.49 H new ATOM 0 HA THR A 32 -0.903 -7.653 -11.155 1.00 0.54 H new ATOM 0 HB THR A 32 -3.823 -6.917 -11.261 1.00 0.56 H new ATOM 0 HG1 THR A 32 -3.995 -9.180 -11.856 1.00 0.58 H new ATOM 0 HG21 THR A 32 -3.653 -7.603 -13.616 1.00 0.68 H new ATOM 0 HG22 THR A 32 -2.584 -6.227 -13.253 1.00 0.68 H new ATOM 0 HG23 THR A 32 -1.904 -7.864 -13.415 1.00 0.68 H new ATOM 496 N GLU A 33 -2.390 -4.754 -10.458 1.00 0.57 N ATOM 497 CA GLU A 33 -2.144 -3.313 -10.441 1.00 0.63 C ATOM 498 C GLU A 33 -2.350 -2.769 -9.034 1.00 0.60 C ATOM 499 O GLU A 33 -3.338 -3.098 -8.392 1.00 0.89 O ATOM 500 CB GLU A 33 -3.049 -2.599 -11.450 1.00 0.70 C ATOM 501 CG GLU A 33 -2.671 -2.944 -12.899 1.00 0.87 C ATOM 502 CD GLU A 33 -2.547 -1.686 -13.748 1.00 1.17 C ATOM 503 OE1 GLU A 33 -3.559 -0.956 -13.823 1.00 1.97 O ATOM 504 OE2 GLU A 33 -1.437 -1.460 -14.275 1.00 2.10 O ATOM 0 H GLU A 33 -3.315 -5.033 -10.131 1.00 0.57 H new ATOM 0 HA GLU A 33 -1.111 -3.126 -10.734 1.00 0.63 H new ATOM 0 HB2 GLU A 33 -4.087 -2.878 -11.269 1.00 0.70 H new ATOM 0 HB3 GLU A 33 -2.979 -1.521 -11.303 1.00 0.70 H new ATOM 0 HG2 GLU A 33 -1.727 -3.489 -12.912 1.00 0.87 H new ATOM 0 HG3 GLU A 33 -3.426 -3.603 -13.328 1.00 0.87 H new ATOM 511 N ALA A 34 -1.436 -1.929 -8.544 1.00 0.37 N ATOM 512 CA ALA A 34 -1.617 -1.216 -7.289 1.00 0.35 C ATOM 513 C ALA A 34 -1.392 0.265 -7.549 1.00 0.39 C ATOM 514 O ALA A 34 -0.358 0.625 -8.111 1.00 0.37 O ATOM 515 CB ALA A 34 -0.648 -1.756 -6.240 1.00 0.45 C ATOM 0 H ALA A 34 -0.551 -1.728 -9.010 1.00 0.37 H new ATOM 0 HA ALA A 34 -2.626 -1.361 -6.903 1.00 0.35 H new ATOM 0 HB1 ALA A 34 -0.789 -1.217 -5.303 1.00 0.45 H new ATOM 0 HB2 ALA A 34 -0.838 -2.817 -6.081 1.00 0.45 H new ATOM 0 HB3 ALA A 34 0.376 -1.619 -6.586 1.00 0.45 H new ATOM 521 N ILE A 35 -2.359 1.110 -7.176 1.00 0.52 N ATOM 522 CA ILE A 35 -2.280 2.544 -7.391 1.00 0.61 C ATOM 523 C ILE A 35 -2.209 3.156 -6.005 1.00 0.56 C ATOM 524 O ILE A 35 -3.235 3.310 -5.339 1.00 0.56 O ATOM 525 CB ILE A 35 -3.476 3.065 -8.212 1.00 0.67 C ATOM 526 CG1 ILE A 35 -3.702 2.236 -9.488 1.00 0.83 C ATOM 527 CG2 ILE A 35 -3.204 4.526 -8.599 1.00 0.77 C ATOM 528 CD1 ILE A 35 -4.677 1.067 -9.299 1.00 2.22 C ATOM 0 H ILE A 35 -3.218 0.810 -6.716 1.00 0.52 H new ATOM 0 HA ILE A 35 -1.406 2.818 -7.981 1.00 0.61 H new ATOM 0 HB ILE A 35 -4.374 2.982 -7.600 1.00 0.67 H new ATOM 0 HG12 ILE A 35 -4.081 2.890 -10.273 1.00 0.83 H new ATOM 0 HG13 ILE A 35 -2.744 1.846 -9.832 1.00 0.83 H new ATOM 0 HG21 ILE A 35 -4.042 4.910 -9.181 1.00 0.77 H new ATOM 0 HG22 ILE A 35 -3.084 5.125 -7.696 1.00 0.77 H new ATOM 0 HG23 ILE A 35 -2.293 4.581 -9.195 1.00 0.77 H new ATOM 0 HD11 ILE A 35 -4.787 0.529 -10.240 1.00 2.22 H new ATOM 0 HD12 ILE A 35 -4.290 0.390 -8.537 1.00 2.22 H new ATOM 0 HD13 ILE A 35 -5.648 1.450 -8.985 1.00 2.22 H new ATOM 540 N VAL A 36 -0.995 3.425 -5.528 1.00 0.59 N ATOM 541 CA VAL A 36 -0.833 3.932 -4.184 1.00 0.59 C ATOM 542 C VAL A 36 -0.834 5.456 -4.202 1.00 0.61 C ATOM 543 O VAL A 36 -0.252 6.060 -5.098 1.00 0.86 O ATOM 544 CB VAL A 36 0.406 3.327 -3.517 1.00 0.64 C ATOM 545 CG1 VAL A 36 0.610 1.859 -3.920 1.00 2.05 C ATOM 546 CG2 VAL A 36 1.675 4.146 -3.774 1.00 1.74 C ATOM 0 H VAL A 36 -0.127 3.300 -6.049 1.00 0.59 H new ATOM 0 HA VAL A 36 -1.679 3.623 -3.569 1.00 0.59 H new ATOM 0 HB VAL A 36 0.217 3.359 -2.444 1.00 0.64 H new ATOM 0 HG11 VAL A 36 1.499 1.466 -3.426 1.00 2.05 H new ATOM 0 HG12 VAL A 36 -0.260 1.275 -3.620 1.00 2.05 H new ATOM 0 HG13 VAL A 36 0.736 1.793 -5.001 1.00 2.05 H new ATOM 0 HG21 VAL A 36 2.521 3.671 -3.278 1.00 1.74 H new ATOM 0 HG22 VAL A 36 1.864 4.197 -4.846 1.00 1.74 H new ATOM 0 HG23 VAL A 36 1.543 5.154 -3.381 1.00 1.74 H new ATOM 556 N ASN A 37 -1.458 6.084 -3.202 1.00 0.50 N ATOM 557 CA ASN A 37 -1.336 7.516 -2.970 1.00 0.55 C ATOM 558 C ASN A 37 -0.928 7.724 -1.511 1.00 0.82 C ATOM 559 O ASN A 37 -1.492 8.550 -0.797 1.00 1.72 O ATOM 560 CB ASN A 37 -2.645 8.232 -3.330 1.00 0.65 C ATOM 561 CG ASN A 37 -3.027 8.058 -4.796 1.00 0.90 C ATOM 562 OD1 ASN A 37 -2.548 8.785 -5.659 1.00 1.52 O ATOM 563 ND2 ASN A 37 -3.921 7.116 -5.090 1.00 1.73 N ATOM 0 H ASN A 37 -2.062 5.608 -2.532 1.00 0.50 H new ATOM 0 HA ASN A 37 -0.570 7.952 -3.611 1.00 0.55 H new ATOM 0 HB2 ASN A 37 -3.449 7.849 -2.701 1.00 0.65 H new ATOM 0 HB3 ASN A 37 -2.546 9.295 -3.108 1.00 0.65 H new ATOM 0 HD21 ASN A 37 -4.225 6.984 -6.055 1.00 1.73 H new ATOM 0 HD22 ASN A 37 -4.302 6.526 -4.350 1.00 1.73 H new ATOM 607 N SER A 41 -3.841 10.120 1.506 1.00 0.63 N ATOM 608 CA SER A 41 -4.933 9.585 0.701 1.00 1.13 C ATOM 609 C SER A 41 -5.220 8.114 1.034 1.00 0.59 C ATOM 610 O SER A 41 -5.773 7.816 2.090 1.00 0.52 O ATOM 611 CB SER A 41 -4.626 9.822 -0.784 1.00 2.24 C ATOM 612 OG SER A 41 -4.660 11.199 -1.102 1.00 2.73 O ATOM 0 HA SER A 41 -5.855 10.114 0.941 1.00 1.13 H new ATOM 0 HB2 SER A 41 -3.644 9.415 -1.024 1.00 2.24 H new ATOM 0 HB3 SER A 41 -5.351 9.287 -1.397 1.00 2.24 H new ATOM 0 HG SER A 41 -4.358 11.721 -0.329 1.00 2.73 H new ATOM 618 N LYS A 42 -4.930 7.200 0.106 1.00 0.49 N ATOM 619 CA LYS A 42 -5.265 5.789 0.211 1.00 0.32 C ATOM 620 C LYS A 42 -4.357 4.967 -0.704 1.00 0.28 C ATOM 621 O LYS A 42 -3.655 5.529 -1.548 1.00 0.48 O ATOM 622 CB LYS A 42 -6.768 5.560 -0.059 1.00 0.85 C ATOM 623 CG LYS A 42 -7.303 6.263 -1.320 1.00 1.24 C ATOM 624 CD LYS A 42 -8.219 7.466 -1.011 1.00 1.81 C ATOM 625 CE LYS A 42 -9.685 7.223 -1.415 1.00 2.68 C ATOM 626 NZ LYS A 42 -10.344 6.171 -0.607 1.00 4.01 N ATOM 0 H LYS A 42 -4.443 7.432 -0.760 1.00 0.49 H new ATOM 0 HA LYS A 42 -5.085 5.446 1.230 1.00 0.32 H new ATOM 0 HB2 LYS A 42 -6.949 4.489 -0.151 1.00 0.85 H new ATOM 0 HB3 LYS A 42 -7.336 5.907 0.804 1.00 0.85 H new ATOM 0 HG2 LYS A 42 -6.460 6.603 -1.922 1.00 1.24 H new ATOM 0 HG3 LYS A 42 -7.855 5.541 -1.922 1.00 1.24 H new ATOM 0 HD2 LYS A 42 -8.173 7.686 0.055 1.00 1.81 H new ATOM 0 HD3 LYS A 42 -7.844 8.345 -1.535 1.00 1.81 H new ATOM 0 HE2 LYS A 42 -10.243 8.154 -1.313 1.00 2.68 H new ATOM 0 HE3 LYS A 42 -9.724 6.942 -2.467 1.00 2.68 H new ATOM 0 HZ1 LYS A 42 -10.646 5.394 -1.229 1.00 4.01 H new ATOM 0 HZ2 LYS A 42 -9.675 5.807 0.102 1.00 4.01 H new ATOM 0 HZ3 LYS A 42 -11.174 6.572 -0.126 1.00 4.01 H new ATOM 640 N ILE A 43 -4.378 3.646 -0.524 1.00 0.31 N ATOM 641 CA ILE A 43 -3.627 2.674 -1.304 1.00 0.25 C ATOM 642 C ILE A 43 -4.621 1.756 -2.017 1.00 0.21 C ATOM 643 O ILE A 43 -5.417 1.100 -1.343 1.00 0.20 O ATOM 644 CB ILE A 43 -2.624 1.939 -0.388 1.00 0.29 C ATOM 645 CG1 ILE A 43 -1.842 0.804 -1.073 1.00 0.37 C ATOM 646 CG2 ILE A 43 -3.220 1.437 0.931 1.00 0.31 C ATOM 647 CD1 ILE A 43 -2.531 -0.560 -1.154 1.00 0.82 C ATOM 0 H ILE A 43 -4.945 3.210 0.203 1.00 0.31 H new ATOM 0 HA ILE A 43 -3.024 3.150 -2.077 1.00 0.25 H new ATOM 0 HB ILE A 43 -1.912 2.730 -0.150 1.00 0.29 H new ATOM 0 HG12 ILE A 43 -1.600 1.123 -2.087 1.00 0.37 H new ATOM 0 HG13 ILE A 43 -0.897 0.676 -0.545 1.00 0.37 H new ATOM 0 HG21 ILE A 43 -2.447 0.934 1.511 1.00 0.31 H new ATOM 0 HG22 ILE A 43 -3.608 2.282 1.500 1.00 0.31 H new ATOM 0 HG23 ILE A 43 -4.029 0.738 0.722 1.00 0.31 H new ATOM 0 HD11 ILE A 43 -1.875 -1.270 -1.658 1.00 0.82 H new ATOM 0 HD12 ILE A 43 -2.748 -0.918 -0.148 1.00 0.82 H new ATOM 0 HD13 ILE A 43 -3.461 -0.465 -1.714 1.00 0.82 H new ATOM 659 N THR A 44 -4.604 1.719 -3.359 1.00 0.24 N ATOM 660 CA THR A 44 -5.405 0.769 -4.116 1.00 0.28 C ATOM 661 C THR A 44 -4.567 -0.435 -4.492 1.00 0.25 C ATOM 662 O THR A 44 -3.390 -0.303 -4.828 1.00 0.28 O ATOM 663 CB THR A 44 -5.979 1.401 -5.381 1.00 0.36 C ATOM 664 OG1 THR A 44 -6.811 2.465 -5.027 1.00 0.48 O ATOM 665 CG2 THR A 44 -6.805 0.421 -6.230 1.00 0.44 C ATOM 0 H THR A 44 -4.039 2.342 -3.936 1.00 0.24 H new ATOM 0 HA THR A 44 -6.235 0.459 -3.481 1.00 0.28 H new ATOM 0 HB THR A 44 -5.127 1.727 -5.978 1.00 0.36 H new ATOM 0 HG1 THR A 44 -7.180 2.875 -5.837 1.00 0.48 H new ATOM 0 HG21 THR A 44 -7.183 0.935 -7.114 1.00 0.44 H new ATOM 0 HG22 THR A 44 -6.175 -0.414 -6.537 1.00 0.44 H new ATOM 0 HG23 THR A 44 -7.643 0.047 -5.642 1.00 0.44 H new ATOM 673 N VAL A 45 -5.232 -1.584 -4.491 1.00 0.25 N ATOM 674 CA VAL A 45 -4.741 -2.879 -4.918 1.00 0.27 C ATOM 675 C VAL A 45 -5.783 -3.455 -5.872 1.00 0.31 C ATOM 676 O VAL A 45 -6.991 -3.304 -5.671 1.00 0.36 O ATOM 677 CB VAL A 45 -4.512 -3.751 -3.671 1.00 0.34 C ATOM 678 CG1 VAL A 45 -4.647 -5.254 -3.912 1.00 0.44 C ATOM 679 CG2 VAL A 45 -3.113 -3.467 -3.125 1.00 0.75 C ATOM 0 H VAL A 45 -6.198 -1.633 -4.167 1.00 0.25 H new ATOM 0 HA VAL A 45 -3.787 -2.824 -5.442 1.00 0.27 H new ATOM 0 HB VAL A 45 -5.297 -3.484 -2.964 1.00 0.34 H new ATOM 0 HG11 VAL A 45 -4.469 -5.789 -2.979 1.00 0.44 H new ATOM 0 HG12 VAL A 45 -5.652 -5.476 -4.272 1.00 0.44 H new ATOM 0 HG13 VAL A 45 -3.916 -5.570 -4.657 1.00 0.44 H new ATOM 0 HG21 VAL A 45 -2.937 -4.079 -2.240 1.00 0.75 H new ATOM 0 HG22 VAL A 45 -2.370 -3.707 -3.886 1.00 0.75 H new ATOM 0 HG23 VAL A 45 -3.033 -2.413 -2.859 1.00 0.75 H new ATOM 689 N THR A 46 -5.328 -4.075 -6.953 1.00 0.36 N ATOM 690 CA THR A 46 -6.144 -4.755 -7.932 1.00 0.44 C ATOM 691 C THR A 46 -5.346 -5.931 -8.410 1.00 0.42 C ATOM 692 O THR A 46 -4.157 -5.816 -8.678 1.00 0.64 O ATOM 693 CB THR A 46 -6.516 -3.811 -9.081 1.00 0.58 C ATOM 694 OG1 THR A 46 -7.335 -2.849 -8.483 1.00 0.64 O ATOM 695 CG2 THR A 46 -7.296 -4.504 -10.203 1.00 0.69 C ATOM 0 H THR A 46 -4.333 -4.115 -7.175 1.00 0.36 H new ATOM 0 HA THR A 46 -7.088 -5.089 -7.501 1.00 0.44 H new ATOM 0 HB THR A 46 -5.617 -3.410 -9.550 1.00 0.58 H new ATOM 0 HG1 THR A 46 -7.620 -2.197 -9.157 1.00 0.64 H new ATOM 0 HG21 THR A 46 -7.528 -3.781 -10.985 1.00 0.69 H new ATOM 0 HG22 THR A 46 -6.693 -5.310 -10.621 1.00 0.69 H new ATOM 0 HG23 THR A 46 -8.222 -4.915 -9.802 1.00 0.69 H new ATOM 703 N GLY A 47 -5.992 -7.073 -8.491 1.00 0.46 N ATOM 704 CA GLY A 47 -5.340 -8.251 -9.006 1.00 0.45 C ATOM 705 C GLY A 47 -5.979 -9.453 -8.333 1.00 0.40 C ATOM 706 O GLY A 47 -7.047 -9.890 -8.750 1.00 0.52 O ATOM 0 H GLY A 47 -6.963 -7.209 -8.208 1.00 0.46 H new ATOM 0 HA2 GLY A 47 -5.454 -8.311 -10.088 1.00 0.45 H new ATOM 0 HA3 GLY A 47 -4.270 -8.219 -8.800 1.00 0.45 H new ATOM 710 N GLU A 48 -5.349 -9.914 -7.246 1.00 0.34 N ATOM 711 CA GLU A 48 -5.836 -10.979 -6.377 1.00 0.35 C ATOM 712 C GLU A 48 -5.055 -10.952 -5.050 1.00 0.43 C ATOM 713 O GLU A 48 -4.529 -11.965 -4.594 1.00 0.55 O ATOM 714 CB GLU A 48 -5.744 -12.328 -7.120 1.00 0.42 C ATOM 715 CG GLU A 48 -6.619 -13.426 -6.491 1.00 0.67 C ATOM 716 CD GLU A 48 -7.301 -14.279 -7.557 1.00 1.40 C ATOM 717 OE1 GLU A 48 -8.257 -13.758 -8.169 1.00 2.57 O ATOM 718 OE2 GLU A 48 -6.850 -15.428 -7.747 1.00 2.10 O ATOM 0 H GLU A 48 -4.452 -9.537 -6.940 1.00 0.34 H new ATOM 0 HA GLU A 48 -6.886 -10.831 -6.125 1.00 0.35 H new ATOM 0 HB2 GLU A 48 -6.042 -12.185 -8.159 1.00 0.42 H new ATOM 0 HB3 GLU A 48 -4.706 -12.660 -7.130 1.00 0.42 H new ATOM 0 HG2 GLU A 48 -6.004 -14.062 -5.854 1.00 0.67 H new ATOM 0 HG3 GLU A 48 -7.374 -12.969 -5.852 1.00 0.67 H new ATOM 725 N ALA A 49 -4.959 -9.770 -4.423 1.00 0.43 N ATOM 726 CA ALA A 49 -4.313 -9.586 -3.126 1.00 0.52 C ATOM 727 C ALA A 49 -5.056 -8.526 -2.304 1.00 0.44 C ATOM 728 O ALA A 49 -5.958 -7.865 -2.816 1.00 0.38 O ATOM 729 CB ALA A 49 -2.852 -9.186 -3.348 1.00 0.67 C ATOM 0 H ALA A 49 -5.335 -8.906 -4.813 1.00 0.43 H new ATOM 0 HA ALA A 49 -4.344 -10.520 -2.565 1.00 0.52 H new ATOM 0 HB1 ALA A 49 -2.362 -9.047 -2.384 1.00 0.67 H new ATOM 0 HB2 ALA A 49 -2.340 -9.971 -3.905 1.00 0.67 H new ATOM 0 HB3 ALA A 49 -2.812 -8.255 -3.913 1.00 0.67 H new ATOM 735 N SER A 50 -4.648 -8.350 -1.041 1.00 0.57 N ATOM 736 CA SER A 50 -5.241 -7.417 -0.092 1.00 0.59 C ATOM 737 C SER A 50 -4.164 -6.692 0.709 1.00 0.44 C ATOM 738 O SER A 50 -2.997 -7.090 0.681 1.00 0.42 O ATOM 739 CB SER A 50 -6.144 -8.189 0.874 1.00 0.66 C ATOM 740 OG SER A 50 -7.326 -8.604 0.225 1.00 0.90 O ATOM 0 H SER A 50 -3.868 -8.875 -0.644 1.00 0.57 H new ATOM 0 HA SER A 50 -5.818 -6.679 -0.649 1.00 0.59 H new ATOM 0 HB2 SER A 50 -5.612 -9.057 1.262 1.00 0.66 H new ATOM 0 HB3 SER A 50 -6.394 -7.560 1.728 1.00 0.66 H new ATOM 0 HG SER A 50 -7.890 -9.097 0.857 1.00 0.90 H new ATOM 746 N ILE A 51 -4.578 -5.658 1.460 1.00 0.38 N ATOM 747 CA ILE A 51 -3.673 -4.851 2.271 1.00 0.29 C ATOM 748 C ILE A 51 -2.796 -5.738 3.142 1.00 0.22 C ATOM 749 O ILE A 51 -1.624 -5.445 3.228 1.00 0.29 O ATOM 750 CB ILE A 51 -4.396 -3.753 3.079 1.00 0.30 C ATOM 751 CG1 ILE A 51 -3.531 -2.539 3.461 1.00 0.49 C ATOM 752 CG2 ILE A 51 -5.132 -4.297 4.310 1.00 0.38 C ATOM 753 CD1 ILE A 51 -2.422 -2.795 4.485 1.00 2.65 C ATOM 0 H ILE A 51 -5.553 -5.364 1.517 1.00 0.38 H new ATOM 0 HA ILE A 51 -3.021 -4.311 1.584 1.00 0.29 H new ATOM 0 HB ILE A 51 -5.136 -3.380 2.371 1.00 0.30 H new ATOM 0 HG12 ILE A 51 -3.075 -2.144 2.553 1.00 0.49 H new ATOM 0 HG13 ILE A 51 -4.186 -1.761 3.853 1.00 0.49 H new ATOM 0 HG21 ILE A 51 -5.620 -3.475 4.835 1.00 0.38 H new ATOM 0 HG22 ILE A 51 -5.882 -5.022 3.994 1.00 0.38 H new ATOM 0 HG23 ILE A 51 -4.418 -4.781 4.977 1.00 0.38 H new ATOM 0 HD11 ILE A 51 -1.881 -1.868 4.675 1.00 2.65 H new ATOM 0 HD12 ILE A 51 -2.862 -3.155 5.415 1.00 2.65 H new ATOM 0 HD13 ILE A 51 -1.733 -3.544 4.095 1.00 2.65 H new ATOM 765 N GLN A 52 -3.305 -6.818 3.748 1.00 0.27 N ATOM 766 CA GLN A 52 -2.546 -7.676 4.664 1.00 0.35 C ATOM 767 C GLN A 52 -1.061 -7.823 4.289 1.00 0.36 C ATOM 768 O GLN A 52 -0.174 -7.613 5.116 1.00 0.48 O ATOM 769 CB GLN A 52 -3.209 -9.057 4.750 1.00 0.43 C ATOM 770 CG GLN A 52 -4.628 -9.002 5.346 1.00 0.64 C ATOM 771 CD GLN A 52 -5.724 -9.272 4.317 1.00 2.95 C ATOM 772 OE1 GLN A 52 -5.593 -10.155 3.479 1.00 4.19 O ATOM 773 NE2 GLN A 52 -6.816 -8.516 4.359 1.00 3.89 N ATOM 0 H GLN A 52 -4.269 -7.124 3.613 1.00 0.27 H new ATOM 0 HA GLN A 52 -2.565 -7.184 5.637 1.00 0.35 H new ATOM 0 HB2 GLN A 52 -3.255 -9.495 3.753 1.00 0.43 H new ATOM 0 HB3 GLN A 52 -2.589 -9.715 5.359 1.00 0.43 H new ATOM 0 HG2 GLN A 52 -4.706 -9.733 6.150 1.00 0.64 H new ATOM 0 HG3 GLN A 52 -4.790 -8.020 5.791 1.00 0.64 H new ATOM 0 HE21 GLN A 52 -6.904 -7.786 5.066 1.00 3.89 H new ATOM 0 HE22 GLN A 52 -7.566 -8.666 3.684 1.00 3.89 H new ATOM 782 N GLN A 53 -0.782 -8.146 3.024 1.00 0.31 N ATOM 783 CA GLN A 53 0.600 -8.263 2.559 1.00 0.43 C ATOM 784 C GLN A 53 1.313 -6.900 2.519 1.00 0.40 C ATOM 785 O GLN A 53 2.451 -6.756 2.971 1.00 0.50 O ATOM 786 CB GLN A 53 0.630 -8.953 1.198 1.00 0.57 C ATOM 787 CG GLN A 53 0.143 -10.401 1.312 1.00 0.77 C ATOM 788 CD GLN A 53 0.213 -11.104 -0.034 1.00 0.77 C ATOM 789 OE1 GLN A 53 1.011 -12.012 -0.236 1.00 2.19 O ATOM 790 NE2 GLN A 53 -0.622 -10.678 -0.973 1.00 1.58 N ATOM 0 H GLN A 53 -1.487 -8.329 2.310 1.00 0.31 H new ATOM 0 HA GLN A 53 1.150 -8.875 3.274 1.00 0.43 H new ATOM 0 HB2 GLN A 53 0.001 -8.407 0.495 1.00 0.57 H new ATOM 0 HB3 GLN A 53 1.644 -8.936 0.799 1.00 0.57 H new ATOM 0 HG2 GLN A 53 0.752 -10.938 2.039 1.00 0.77 H new ATOM 0 HG3 GLN A 53 -0.882 -10.416 1.682 1.00 0.77 H new ATOM 0 HE21 GLN A 53 -1.273 -9.920 -0.770 1.00 1.58 H new ATOM 0 HE22 GLN A 53 -0.613 -11.109 -1.897 1.00 1.58 H new ATOM 799 N VAL A 54 0.632 -5.887 1.981 1.00 0.32 N ATOM 800 CA VAL A 54 1.095 -4.505 1.962 1.00 0.33 C ATOM 801 C VAL A 54 1.369 -4.007 3.390 1.00 0.36 C ATOM 802 O VAL A 54 2.278 -3.210 3.595 1.00 0.37 O ATOM 803 CB VAL A 54 0.085 -3.601 1.222 1.00 0.30 C ATOM 804 CG1 VAL A 54 0.654 -2.187 1.031 1.00 0.33 C ATOM 805 CG2 VAL A 54 -0.322 -4.219 -0.125 1.00 0.33 C ATOM 0 H VAL A 54 -0.278 -6.011 1.537 1.00 0.32 H new ATOM 0 HA VAL A 54 2.036 -4.459 1.413 1.00 0.33 H new ATOM 0 HB VAL A 54 -0.811 -3.522 1.837 1.00 0.30 H new ATOM 0 HG11 VAL A 54 -0.075 -1.569 0.508 1.00 0.33 H new ATOM 0 HG12 VAL A 54 0.870 -1.747 2.005 1.00 0.33 H new ATOM 0 HG13 VAL A 54 1.572 -2.240 0.445 1.00 0.33 H new ATOM 0 HG21 VAL A 54 -1.034 -3.563 -0.626 1.00 0.33 H new ATOM 0 HG22 VAL A 54 0.562 -4.341 -0.751 1.00 0.33 H new ATOM 0 HG23 VAL A 54 -0.783 -5.192 0.046 1.00 0.33 H new ATOM 815 N GLU A 55 0.587 -4.474 4.370 1.00 0.44 N ATOM 816 CA GLU A 55 0.688 -4.121 5.774 1.00 0.46 C ATOM 817 C GLU A 55 2.083 -4.531 6.234 1.00 0.33 C ATOM 818 O GLU A 55 2.889 -3.701 6.647 1.00 0.25 O ATOM 819 CB GLU A 55 -0.412 -4.832 6.584 1.00 0.65 C ATOM 820 CG GLU A 55 -0.780 -4.051 7.851 1.00 0.69 C ATOM 821 CD GLU A 55 0.369 -3.986 8.852 1.00 2.05 C ATOM 822 OE1 GLU A 55 0.948 -5.064 9.110 1.00 3.07 O ATOM 823 OE2 GLU A 55 0.646 -2.864 9.325 1.00 2.98 O ATOM 0 H GLU A 55 -0.165 -5.138 4.188 1.00 0.44 H new ATOM 0 HA GLU A 55 0.544 -3.051 5.928 1.00 0.46 H new ATOM 0 HB2 GLU A 55 -1.299 -4.955 5.962 1.00 0.65 H new ATOM 0 HB3 GLU A 55 -0.073 -5.831 6.858 1.00 0.65 H new ATOM 0 HG2 GLU A 55 -1.076 -3.039 7.577 1.00 0.69 H new ATOM 0 HG3 GLU A 55 -1.644 -4.518 8.324 1.00 0.69 H new ATOM 830 N GLN A 56 2.376 -5.825 6.058 1.00 0.41 N ATOM 831 CA GLN A 56 3.660 -6.404 6.403 1.00 0.46 C ATOM 832 C GLN A 56 4.787 -5.620 5.726 1.00 0.38 C ATOM 833 O GLN A 56 5.730 -5.210 6.395 1.00 0.41 O ATOM 834 CB GLN A 56 3.653 -7.902 6.070 1.00 0.63 C ATOM 835 CG GLN A 56 4.864 -8.637 6.665 1.00 0.73 C ATOM 836 CD GLN A 56 5.928 -8.936 5.615 1.00 1.83 C ATOM 837 OE1 GLN A 56 6.709 -8.068 5.243 1.00 3.26 O ATOM 838 NE2 GLN A 56 5.973 -10.172 5.123 1.00 2.72 N ATOM 0 H GLN A 56 1.716 -6.498 5.668 1.00 0.41 H new ATOM 0 HA GLN A 56 3.844 -6.327 7.475 1.00 0.46 H new ATOM 0 HB2 GLN A 56 2.735 -8.352 6.449 1.00 0.63 H new ATOM 0 HB3 GLN A 56 3.648 -8.031 4.988 1.00 0.63 H new ATOM 0 HG2 GLN A 56 5.300 -8.032 7.460 1.00 0.73 H new ATOM 0 HG3 GLN A 56 4.533 -9.570 7.120 1.00 0.73 H new ATOM 0 HE21 GLN A 56 5.311 -10.876 5.450 1.00 2.72 H new ATOM 0 HE22 GLN A 56 6.670 -10.416 4.419 1.00 2.72 H new ATOM 847 N ALA A 57 4.665 -5.330 4.427 1.00 0.36 N ATOM 848 CA ALA A 57 5.593 -4.437 3.747 1.00 0.35 C ATOM 849 C ALA A 57 5.741 -3.109 4.504 1.00 0.30 C ATOM 850 O ALA A 57 6.852 -2.695 4.834 1.00 0.34 O ATOM 851 CB ALA A 57 5.142 -4.229 2.295 1.00 0.42 C ATOM 0 H ALA A 57 3.929 -5.705 3.829 1.00 0.36 H new ATOM 0 HA ALA A 57 6.582 -4.896 3.731 1.00 0.35 H new ATOM 0 HB1 ALA A 57 5.839 -3.560 1.790 1.00 0.42 H new ATOM 0 HB2 ALA A 57 5.122 -5.189 1.779 1.00 0.42 H new ATOM 0 HB3 ALA A 57 4.145 -3.790 2.283 1.00 0.42 H new ATOM 857 N GLY A 58 4.622 -2.450 4.816 1.00 0.28 N ATOM 858 CA GLY A 58 4.581 -1.183 5.514 1.00 0.27 C ATOM 859 C GLY A 58 5.163 -1.269 6.923 1.00 0.29 C ATOM 860 O GLY A 58 5.404 -0.231 7.541 1.00 0.34 O ATOM 0 H GLY A 58 3.695 -2.803 4.578 1.00 0.28 H new ATOM 0 HA2 GLY A 58 5.134 -0.439 4.941 1.00 0.27 H new ATOM 0 HA3 GLY A 58 3.549 -0.838 5.572 1.00 0.27 H new ATOM 864 N ALA A 59 5.452 -2.471 7.437 1.00 0.31 N ATOM 865 CA ALA A 59 6.209 -2.625 8.668 1.00 0.36 C ATOM 866 C ALA A 59 7.512 -1.822 8.629 1.00 0.37 C ATOM 867 O ALA A 59 7.999 -1.451 9.692 1.00 0.42 O ATOM 868 CB ALA A 59 6.492 -4.095 8.977 1.00 0.47 C ATOM 0 H ALA A 59 5.167 -3.352 7.010 1.00 0.31 H new ATOM 0 HA ALA A 59 5.590 -2.227 9.473 1.00 0.36 H new ATOM 0 HB1 ALA A 59 7.060 -4.169 9.905 1.00 0.47 H new ATOM 0 HB2 ALA A 59 5.550 -4.632 9.084 1.00 0.47 H new ATOM 0 HB3 ALA A 59 7.069 -4.533 8.163 1.00 0.47 H new ATOM 874 N PHE A 60 8.053 -1.505 7.441 1.00 0.35 N ATOM 875 CA PHE A 60 9.203 -0.609 7.344 1.00 0.39 C ATOM 876 C PHE A 60 8.988 0.718 8.091 1.00 0.40 C ATOM 877 O PHE A 60 9.961 1.282 8.589 1.00 0.46 O ATOM 878 CB PHE A 60 9.660 -0.405 5.886 1.00 0.44 C ATOM 879 CG PHE A 60 8.803 0.491 5.000 1.00 0.48 C ATOM 880 CD1 PHE A 60 8.877 1.889 5.138 1.00 1.89 C ATOM 881 CD2 PHE A 60 8.088 -0.049 3.915 1.00 1.60 C ATOM 882 CE1 PHE A 60 8.104 2.727 4.315 1.00 2.01 C ATOM 883 CE2 PHE A 60 7.330 0.785 3.075 1.00 1.56 C ATOM 884 CZ PHE A 60 7.330 2.174 3.282 1.00 0.76 C ATOM 0 H PHE A 60 7.712 -1.855 6.546 1.00 0.35 H new ATOM 0 HA PHE A 60 10.025 -1.107 7.858 1.00 0.39 H new ATOM 0 HB2 PHE A 60 10.669 0.006 5.904 1.00 0.44 H new ATOM 0 HB3 PHE A 60 9.723 -1.385 5.413 1.00 0.44 H new ATOM 0 HD1 PHE A 60 9.531 2.321 5.881 1.00 1.89 H new ATOM 0 HD2 PHE A 60 8.122 -1.112 3.726 1.00 1.60 H new ATOM 0 HE1 PHE A 60 8.106 3.795 4.477 1.00 2.01 H new ATOM 0 HE2 PHE A 60 6.748 0.358 2.271 1.00 1.56 H new ATOM 0 HZ PHE A 60 6.736 2.816 2.648 1.00 0.76 H new ATOM 894 N GLU A 61 7.748 1.223 8.159 1.00 0.39 N ATOM 895 CA GLU A 61 7.415 2.479 8.836 1.00 0.42 C ATOM 896 C GLU A 61 6.128 2.377 9.679 1.00 0.46 C ATOM 897 O GLU A 61 5.640 3.380 10.194 1.00 0.71 O ATOM 898 CB GLU A 61 7.425 3.597 7.777 1.00 0.47 C ATOM 899 CG GLU A 61 7.297 5.039 8.278 1.00 1.39 C ATOM 900 CD GLU A 61 7.810 6.008 7.217 1.00 1.21 C ATOM 901 OE1 GLU A 61 7.128 6.144 6.178 1.00 2.49 O ATOM 902 OE2 GLU A 61 8.906 6.565 7.427 1.00 1.96 O ATOM 0 H GLU A 61 6.940 0.763 7.739 1.00 0.39 H new ATOM 0 HA GLU A 61 8.165 2.725 9.588 1.00 0.42 H new ATOM 0 HB2 GLU A 61 8.353 3.517 7.211 1.00 0.47 H new ATOM 0 HB3 GLU A 61 6.609 3.408 7.079 1.00 0.47 H new ATOM 0 HG2 GLU A 61 6.256 5.260 8.511 1.00 1.39 H new ATOM 0 HG3 GLU A 61 7.864 5.164 9.201 1.00 1.39 H new ATOM 909 N HIS A 62 5.598 1.162 9.878 1.00 0.37 N ATOM 910 CA HIS A 62 4.519 0.866 10.815 1.00 0.40 C ATOM 911 C HIS A 62 3.270 1.702 10.521 1.00 0.41 C ATOM 912 O HIS A 62 2.863 2.531 11.340 1.00 0.47 O ATOM 913 CB HIS A 62 5.001 1.056 12.266 1.00 0.42 C ATOM 914 CG HIS A 62 6.167 0.186 12.668 1.00 0.61 C ATOM 915 ND1 HIS A 62 6.564 -0.983 12.062 1.00 0.94 N ATOM 916 CD2 HIS A 62 6.992 0.388 13.743 1.00 0.83 C ATOM 917 CE1 HIS A 62 7.600 -1.476 12.760 1.00 1.29 C ATOM 918 NE2 HIS A 62 7.895 -0.678 13.798 1.00 1.25 N ATOM 0 H HIS A 62 5.922 0.337 9.373 1.00 0.37 H new ATOM 0 HA HIS A 62 4.236 -0.179 10.686 1.00 0.40 H new ATOM 0 HB2 HIS A 62 5.280 2.100 12.407 1.00 0.42 H new ATOM 0 HB3 HIS A 62 4.168 0.855 12.939 1.00 0.42 H new ATOM 0 HD2 HIS A 62 6.952 1.223 14.427 1.00 0.83 H new ATOM 0 HE1 HIS A 62 8.124 -2.389 12.519 1.00 1.29 H new ATOM 0 HE2 HIS A 62 8.631 -0.821 14.489 1.00 1.25 H new ATOM 926 N LEU A 63 2.632 1.478 9.367 1.00 0.49 N ATOM 927 CA LEU A 63 1.452 2.257 9.001 1.00 0.51 C ATOM 928 C LEU A 63 0.212 1.772 9.771 1.00 0.66 C ATOM 929 O LEU A 63 0.333 1.149 10.827 1.00 1.32 O ATOM 930 CB LEU A 63 1.292 2.306 7.473 1.00 0.56 C ATOM 931 CG LEU A 63 2.382 3.126 6.765 1.00 0.49 C ATOM 932 CD1 LEU A 63 2.493 4.546 7.321 1.00 1.05 C ATOM 933 CD2 LEU A 63 3.770 2.476 6.767 1.00 1.00 C ATOM 0 H LEU A 63 2.910 0.775 8.682 1.00 0.49 H new ATOM 0 HA LEU A 63 1.582 3.294 9.309 1.00 0.51 H new ATOM 0 HB2 LEU A 63 1.304 1.288 7.082 1.00 0.56 H new ATOM 0 HB3 LEU A 63 0.317 2.729 7.232 1.00 0.56 H new ATOM 0 HG LEU A 63 2.045 3.162 5.729 1.00 0.49 H new ATOM 0 HD11 LEU A 63 3.277 5.085 6.788 1.00 1.05 H new ATOM 0 HD12 LEU A 63 1.543 5.064 7.190 1.00 1.05 H new ATOM 0 HD13 LEU A 63 2.739 4.503 8.382 1.00 1.05 H new ATOM 0 HD21 LEU A 63 4.476 3.123 6.246 1.00 1.00 H new ATOM 0 HD22 LEU A 63 4.102 2.330 7.795 1.00 1.00 H new ATOM 0 HD23 LEU A 63 3.721 1.512 6.261 1.00 1.00 H new ATOM 945 N LYS A 64 -0.990 2.185 9.362 1.00 0.48 N ATOM 946 CA LYS A 64 -2.225 1.791 10.025 1.00 0.51 C ATOM 947 C LYS A 64 -3.349 1.904 9.004 1.00 0.65 C ATOM 948 O LYS A 64 -4.264 2.712 9.131 1.00 1.34 O ATOM 949 CB LYS A 64 -2.487 2.584 11.316 1.00 0.48 C ATOM 950 CG LYS A 64 -2.316 4.100 11.189 1.00 0.49 C ATOM 951 CD LYS A 64 -0.871 4.616 11.222 1.00 1.82 C ATOM 952 CE LYS A 64 -0.136 4.396 12.557 1.00 2.99 C ATOM 953 NZ LYS A 64 0.621 3.124 12.610 1.00 4.63 N ATOM 0 H LYS A 64 -1.129 2.802 8.562 1.00 0.48 H new ATOM 0 HA LYS A 64 -2.153 0.759 10.368 1.00 0.51 H new ATOM 0 HB2 LYS A 64 -3.502 2.375 11.654 1.00 0.48 H new ATOM 0 HB3 LYS A 64 -1.812 2.221 12.091 1.00 0.48 H new ATOM 0 HG2 LYS A 64 -2.775 4.421 10.254 1.00 0.49 H new ATOM 0 HG3 LYS A 64 -2.871 4.578 11.997 1.00 0.49 H new ATOM 0 HD2 LYS A 64 -0.307 4.126 10.428 1.00 1.82 H new ATOM 0 HD3 LYS A 64 -0.876 5.683 10.998 1.00 1.82 H new ATOM 0 HE2 LYS A 64 0.550 5.226 12.726 1.00 2.99 H new ATOM 0 HE3 LYS A 64 -0.862 4.412 13.370 1.00 2.99 H new ATOM 0 HZ1 LYS A 64 0.774 2.852 13.602 1.00 4.63 H new ATOM 0 HZ2 LYS A 64 0.081 2.378 12.126 1.00 4.63 H new ATOM 0 HZ3 LYS A 64 1.540 3.247 12.139 1.00 4.63 H new ATOM 967 N ILE A 65 -3.222 1.096 7.958 1.00 0.26 N ATOM 968 CA ILE A 65 -4.114 1.145 6.810 1.00 0.25 C ATOM 969 C ILE A 65 -5.416 0.404 7.147 1.00 0.27 C ATOM 970 O ILE A 65 -5.370 -0.661 7.759 1.00 0.45 O ATOM 971 CB ILE A 65 -3.466 0.531 5.554 1.00 0.31 C ATOM 972 CG1 ILE A 65 -1.950 0.783 5.465 1.00 0.37 C ATOM 973 CG2 ILE A 65 -4.208 1.015 4.304 1.00 0.33 C ATOM 974 CD1 ILE A 65 -1.321 0.656 4.072 1.00 0.61 C ATOM 0 H ILE A 65 -2.494 0.386 7.884 1.00 0.26 H new ATOM 0 HA ILE A 65 -4.326 2.191 6.589 1.00 0.25 H new ATOM 0 HB ILE A 65 -3.565 -0.552 5.626 1.00 0.31 H new ATOM 0 HG12 ILE A 65 -1.747 1.785 5.842 1.00 0.37 H new ATOM 0 HG13 ILE A 65 -1.447 0.083 6.133 1.00 0.37 H new ATOM 0 HG21 ILE A 65 -3.748 0.580 3.417 1.00 0.33 H new ATOM 0 HG22 ILE A 65 -5.252 0.708 4.359 1.00 0.33 H new ATOM 0 HG23 ILE A 65 -4.152 2.102 4.246 1.00 0.33 H new ATOM 0 HD11 ILE A 65 -0.251 0.856 4.136 1.00 0.61 H new ATOM 0 HD12 ILE A 65 -1.480 -0.353 3.692 1.00 0.61 H new ATOM 0 HD13 ILE A 65 -1.784 1.375 3.397 1.00 0.61 H new ATOM 986 N ILE A 66 -6.570 0.959 6.757 1.00 0.27 N ATOM 987 CA ILE A 66 -7.891 0.437 7.103 1.00 0.37 C ATOM 988 C ILE A 66 -8.725 0.252 5.822 1.00 0.30 C ATOM 989 O ILE A 66 -8.725 1.143 4.970 1.00 0.25 O ATOM 990 CB ILE A 66 -8.587 1.402 8.088 1.00 0.49 C ATOM 991 CG1 ILE A 66 -7.682 1.685 9.305 1.00 0.58 C ATOM 992 CG2 ILE A 66 -9.935 0.831 8.557 1.00 0.67 C ATOM 993 CD1 ILE A 66 -8.301 2.651 10.319 1.00 1.31 C ATOM 0 H ILE A 66 -6.609 1.800 6.181 1.00 0.27 H new ATOM 0 HA ILE A 66 -7.791 -0.534 7.589 1.00 0.37 H new ATOM 0 HB ILE A 66 -8.772 2.339 7.562 1.00 0.49 H new ATOM 0 HG12 ILE A 66 -7.455 0.743 9.805 1.00 0.58 H new ATOM 0 HG13 ILE A 66 -6.735 2.097 8.955 1.00 0.58 H new ATOM 0 HG21 ILE A 66 -10.405 1.529 9.250 1.00 0.67 H new ATOM 0 HG22 ILE A 66 -10.586 0.681 7.696 1.00 0.67 H new ATOM 0 HG23 ILE A 66 -9.771 -0.123 9.059 1.00 0.67 H new ATOM 0 HD11 ILE A 66 -7.608 2.803 11.147 1.00 1.31 H new ATOM 0 HD12 ILE A 66 -8.503 3.607 9.835 1.00 1.31 H new ATOM 0 HD13 ILE A 66 -9.233 2.232 10.698 1.00 1.31 H new ATOM 1005 N PRO A 67 -9.454 -0.871 5.662 1.00 0.38 N ATOM 1006 CA PRO A 67 -10.389 -1.060 4.559 1.00 0.44 C ATOM 1007 C PRO A 67 -11.582 -0.102 4.680 1.00 0.50 C ATOM 1008 O PRO A 67 -12.644 -0.471 5.179 1.00 0.82 O ATOM 1009 CB PRO A 67 -10.801 -2.537 4.606 1.00 0.60 C ATOM 1010 CG PRO A 67 -10.609 -2.919 6.071 1.00 0.60 C ATOM 1011 CD PRO A 67 -9.430 -2.053 6.515 1.00 0.51 C ATOM 0 HA PRO A 67 -9.938 -0.827 3.594 1.00 0.44 H new ATOM 0 HB2 PRO A 67 -11.835 -2.675 4.288 1.00 0.60 H new ATOM 0 HB3 PRO A 67 -10.181 -3.147 3.949 1.00 0.60 H new ATOM 0 HG2 PRO A 67 -11.503 -2.713 6.660 1.00 0.60 H new ATOM 0 HG3 PRO A 67 -10.391 -3.981 6.184 1.00 0.60 H new ATOM 0 HD2 PRO A 67 -9.522 -1.778 7.566 1.00 0.51 H new ATOM 0 HD3 PRO A 67 -8.488 -2.592 6.408 1.00 0.51 H new ATOM 1019 N GLU A 68 -11.387 1.127 4.195 1.00 0.50 N ATOM 1020 CA GLU A 68 -12.411 2.135 3.948 1.00 0.75 C ATOM 1021 C GLU A 68 -13.665 1.474 3.340 1.00 1.14 C ATOM 1022 O GLU A 68 -13.569 0.856 2.279 1.00 2.34 O ATOM 1023 CB GLU A 68 -11.807 3.182 2.986 1.00 1.17 C ATOM 1024 CG GLU A 68 -12.204 4.633 3.288 1.00 2.14 C ATOM 1025 CD GLU A 68 -11.670 5.577 2.211 1.00 2.70 C ATOM 1026 OE1 GLU A 68 -12.048 5.393 1.035 1.00 3.10 O ATOM 1027 OE2 GLU A 68 -10.824 6.454 2.504 1.00 3.52 O ATOM 0 H GLU A 68 -10.454 1.461 3.951 1.00 0.50 H new ATOM 0 HA GLU A 68 -12.718 2.619 4.875 1.00 0.75 H new ATOM 0 HB2 GLU A 68 -10.720 3.102 3.019 1.00 1.17 H new ATOM 0 HB3 GLU A 68 -12.113 2.940 1.968 1.00 1.17 H new ATOM 0 HG2 GLU A 68 -13.290 4.714 3.343 1.00 2.14 H new ATOM 0 HG3 GLU A 68 -11.813 4.927 4.262 1.00 2.14 H new