USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 466 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 49 GLN : amide:sc= 0.26 K(o=0.61,f=-0.22) USER MOD Set 1.2: A 52 LYS NZ :NH3+ -104:sc= 0.349 (180deg=0) USER MOD Set 2.1: A 6 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 43 TYR OH : rot -127:sc= 1.31 USER MOD Single : A 1 ASP N :NH3+ -176:sc= 0.902 (180deg=0.823) USER MOD Single : A 2 SER OG : rot 158:sc= 0.0655 USER MOD Single : A 7 ASN : amide:sc= -0.173 K(o=-0.17,f=-1.8!) USER MOD Single : A 12 GLN : amide:sc= -1.85 K(o=-1.8,f=-5.9!) USER MOD Single : A 20 LYS NZ :NH3+ -154:sc= 0 (180deg=-0.215) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.0698) USER MOD Single : A 44 LYS NZ :NH3+ 145:sc= -0.202 (180deg=-1.51!) USER MOD Single : A 46 LYS NZ :NH3+ -139:sc= 0 (180deg=-0.239) USER MOD Single : A 47 THR OG1 : rot -24:sc= 0.24 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 ASN :FLIP amide:sc= -3.14! C(o=-4.4!,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 18.395 0.171 -5.776 1.00 2.80 N ATOM 2 CA ASP A 1 17.135 0.678 -6.393 1.00 2.11 C ATOM 3 C ASP A 1 15.944 0.400 -5.472 1.00 1.49 C ATOM 4 O ASP A 1 14.854 0.098 -5.924 1.00 1.53 O ATOM 5 CB ASP A 1 16.999 -0.081 -7.719 1.00 2.62 C ATOM 6 CG ASP A 1 16.927 -1.590 -7.460 1.00 3.43 C ATOM 7 OD1 ASP A 1 17.845 -2.114 -6.851 1.00 3.98 O ATOM 8 OD2 ASP A 1 15.956 -2.197 -7.883 1.00 3.88 O ATOM 0 H1 ASP A 1 19.204 0.426 -6.379 1.00 2.80 H new ATOM 0 H2 ASP A 1 18.517 0.597 -4.835 1.00 2.80 H new ATOM 0 H3 ASP A 1 18.344 -0.864 -5.684 1.00 2.80 H new ATOM 0 HA ASP A 1 17.158 1.756 -6.553 1.00 2.11 H new ATOM 0 HB2 ASP A 1 16.103 0.248 -8.245 1.00 2.62 H new ATOM 0 HB3 ASP A 1 17.848 0.145 -8.364 1.00 2.62 H new ATOM 14 N SER A 2 16.147 0.506 -4.183 1.00 1.24 N ATOM 15 CA SER A 2 15.030 0.258 -3.223 1.00 1.03 C ATOM 16 C SER A 2 13.974 1.364 -3.338 1.00 0.84 C ATOM 17 O SER A 2 12.825 1.168 -2.990 1.00 0.76 O ATOM 18 CB SER A 2 15.677 0.261 -1.837 1.00 1.50 C ATOM 19 OG SER A 2 16.262 1.532 -1.592 1.00 1.95 O ATOM 0 H SER A 2 17.039 0.754 -3.754 1.00 1.24 H new ATOM 0 HA SER A 2 14.519 -0.684 -3.423 1.00 1.03 H new ATOM 0 HB2 SER A 2 14.930 0.039 -1.075 1.00 1.50 H new ATOM 0 HB3 SER A 2 16.436 -0.519 -1.776 1.00 1.50 H new ATOM 0 HG SER A 2 16.357 1.668 -0.626 1.00 1.95 H new ATOM 25 N LEU A 3 14.350 2.526 -3.830 1.00 0.82 N ATOM 26 CA LEU A 3 13.356 3.638 -3.972 1.00 0.75 C ATOM 27 C LEU A 3 12.248 3.207 -4.928 1.00 0.60 C ATOM 28 O LEU A 3 11.079 3.438 -4.691 1.00 0.55 O ATOM 29 CB LEU A 3 14.132 4.815 -4.571 1.00 0.85 C ATOM 30 CG LEU A 3 13.190 6.015 -4.755 1.00 1.06 C ATOM 31 CD1 LEU A 3 12.686 6.487 -3.390 1.00 1.23 C ATOM 32 CD2 LEU A 3 13.938 7.160 -5.443 1.00 1.69 C ATOM 0 H LEU A 3 15.297 2.749 -4.137 1.00 0.82 H new ATOM 0 HA LEU A 3 12.898 3.903 -3.019 1.00 0.75 H new ATOM 0 HB2 LEU A 3 14.961 5.087 -3.917 1.00 0.85 H new ATOM 0 HB3 LEU A 3 14.564 4.528 -5.530 1.00 0.85 H new ATOM 0 HG LEU A 3 12.344 5.713 -5.372 1.00 1.06 H new ATOM 0 HD11 LEU A 3 12.018 7.338 -3.523 1.00 1.23 H new ATOM 0 HD12 LEU A 3 12.147 5.676 -2.901 1.00 1.23 H new ATOM 0 HD13 LEU A 3 13.533 6.784 -2.772 1.00 1.23 H new ATOM 0 HD21 LEU A 3 13.266 8.008 -5.571 1.00 1.69 H new ATOM 0 HD22 LEU A 3 14.788 7.460 -4.830 1.00 1.69 H new ATOM 0 HD23 LEU A 3 14.294 6.828 -6.418 1.00 1.69 H new ATOM 44 N VAL A 4 12.621 2.575 -6.010 1.00 0.64 N ATOM 45 CA VAL A 4 11.604 2.108 -7.009 1.00 0.67 C ATOM 46 C VAL A 4 10.569 1.220 -6.304 1.00 0.58 C ATOM 47 O VAL A 4 9.378 1.349 -6.513 1.00 0.52 O ATOM 48 CB VAL A 4 12.405 1.296 -8.042 1.00 0.91 C ATOM 49 CG1 VAL A 4 11.461 0.677 -9.079 1.00 1.52 C ATOM 50 CG2 VAL A 4 13.403 2.213 -8.754 1.00 1.37 C ATOM 0 H VAL A 4 13.589 2.360 -6.249 1.00 0.64 H new ATOM 0 HA VAL A 4 11.062 2.929 -7.478 1.00 0.67 H new ATOM 0 HB VAL A 4 12.939 0.499 -7.524 1.00 0.91 H new ATOM 0 HG11 VAL A 4 12.041 0.105 -9.804 1.00 1.52 H new ATOM 0 HG12 VAL A 4 10.753 0.016 -8.578 1.00 1.52 H new ATOM 0 HG13 VAL A 4 10.916 1.469 -9.594 1.00 1.52 H new ATOM 0 HG21 VAL A 4 13.969 1.636 -9.485 1.00 1.37 H new ATOM 0 HG22 VAL A 4 12.864 3.013 -9.262 1.00 1.37 H new ATOM 0 HG23 VAL A 4 14.087 2.644 -8.023 1.00 1.37 H new ATOM 60 N LEU A 5 11.028 0.331 -5.463 1.00 0.62 N ATOM 61 CA LEU A 5 10.089 -0.567 -4.722 1.00 0.61 C ATOM 62 C LEU A 5 9.144 0.252 -3.835 1.00 0.46 C ATOM 63 O LEU A 5 7.966 -0.039 -3.739 1.00 0.41 O ATOM 64 CB LEU A 5 10.990 -1.467 -3.876 1.00 0.77 C ATOM 65 CG LEU A 5 11.795 -2.372 -4.807 1.00 1.13 C ATOM 66 CD1 LEU A 5 12.841 -3.143 -4.002 1.00 1.92 C ATOM 67 CD2 LEU A 5 10.851 -3.358 -5.498 1.00 1.49 C ATOM 0 H LEU A 5 12.016 0.186 -5.256 1.00 0.62 H new ATOM 0 HA LEU A 5 9.454 -1.144 -5.395 1.00 0.61 H new ATOM 0 HB2 LEU A 5 11.660 -0.863 -3.265 1.00 0.77 H new ATOM 0 HB3 LEU A 5 10.389 -2.067 -3.193 1.00 0.77 H new ATOM 0 HG LEU A 5 12.299 -1.762 -5.557 1.00 1.13 H new ATOM 0 HD11 LEU A 5 13.412 -3.787 -4.670 1.00 1.92 H new ATOM 0 HD12 LEU A 5 13.514 -2.440 -3.512 1.00 1.92 H new ATOM 0 HD13 LEU A 5 12.343 -3.753 -3.248 1.00 1.92 H new ATOM 0 HD21 LEU A 5 11.424 -4.005 -6.163 1.00 1.49 H new ATOM 0 HD22 LEU A 5 10.346 -3.965 -4.747 1.00 1.49 H new ATOM 0 HD23 LEU A 5 10.110 -2.807 -6.077 1.00 1.49 H new ATOM 79 N TYR A 6 9.652 1.275 -3.190 1.00 0.44 N ATOM 80 CA TYR A 6 8.784 2.119 -2.308 1.00 0.41 C ATOM 81 C TYR A 6 7.647 2.740 -3.115 1.00 0.32 C ATOM 82 O TYR A 6 6.522 2.824 -2.658 1.00 0.35 O ATOM 83 CB TYR A 6 9.706 3.210 -1.760 1.00 0.54 C ATOM 84 CG TYR A 6 10.356 2.721 -0.492 1.00 1.20 C ATOM 85 CD1 TYR A 6 9.567 2.411 0.622 1.00 2.14 C ATOM 86 CD2 TYR A 6 11.744 2.572 -0.431 1.00 1.81 C ATOM 87 CE1 TYR A 6 10.168 1.950 1.799 1.00 2.94 C ATOM 88 CE2 TYR A 6 12.347 2.113 0.746 1.00 2.57 C ATOM 89 CZ TYR A 6 11.559 1.801 1.861 1.00 2.97 C ATOM 90 OH TYR A 6 12.153 1.344 3.020 1.00 3.87 O ATOM 0 H TYR A 6 10.630 1.562 -3.236 1.00 0.44 H new ATOM 0 HA TYR A 6 8.325 1.535 -1.511 1.00 0.41 H new ATOM 0 HB2 TYR A 6 10.467 3.464 -2.498 1.00 0.54 H new ATOM 0 HB3 TYR A 6 9.137 4.119 -1.564 1.00 0.54 H new ATOM 0 HD1 TYR A 6 8.494 2.528 0.573 1.00 2.14 H new ATOM 0 HD2 TYR A 6 12.351 2.811 -1.292 1.00 1.81 H new ATOM 0 HE1 TYR A 6 9.560 1.709 2.658 1.00 2.94 H new ATOM 0 HE2 TYR A 6 13.420 1.999 0.794 1.00 2.57 H new ATOM 0 HH TYR A 6 13.124 1.298 2.894 1.00 3.87 H new ATOM 100 N ASN A 7 7.933 3.177 -4.310 1.00 0.33 N ATOM 101 CA ASN A 7 6.869 3.794 -5.154 1.00 0.39 C ATOM 102 C ASN A 7 5.741 2.789 -5.407 1.00 0.35 C ATOM 103 O ASN A 7 4.579 3.138 -5.400 1.00 0.39 O ATOM 104 CB ASN A 7 7.561 4.159 -6.466 1.00 0.53 C ATOM 105 CG ASN A 7 8.630 5.218 -6.195 1.00 0.61 C ATOM 106 OD1 ASN A 7 9.767 5.073 -6.601 1.00 1.12 O ATOM 107 ND2 ASN A 7 8.311 6.286 -5.517 1.00 1.35 N ATOM 0 H ASN A 7 8.857 3.134 -4.740 1.00 0.33 H new ATOM 0 HA ASN A 7 6.419 4.663 -4.674 1.00 0.39 H new ATOM 0 HB2 ASN A 7 8.015 3.273 -6.910 1.00 0.53 H new ATOM 0 HB3 ASN A 7 6.832 4.537 -7.182 1.00 0.53 H new ATOM 0 HD21 ASN A 7 9.015 6.999 -5.328 1.00 1.35 H new ATOM 0 HD22 ASN A 7 7.357 6.408 -5.176 1.00 1.35 H new ATOM 114 N ARG A 8 6.081 1.545 -5.644 1.00 0.35 N ATOM 115 CA ARG A 8 5.031 0.515 -5.918 1.00 0.40 C ATOM 116 C ARG A 8 4.061 0.382 -4.736 1.00 0.33 C ATOM 117 O ARG A 8 2.856 0.416 -4.915 1.00 0.37 O ATOM 118 CB ARG A 8 5.794 -0.789 -6.149 1.00 0.48 C ATOM 119 CG ARG A 8 6.553 -0.695 -7.476 1.00 1.09 C ATOM 120 CD ARG A 8 7.213 -2.037 -7.795 1.00 1.30 C ATOM 121 NE ARG A 8 8.154 -1.741 -8.912 1.00 1.95 N ATOM 122 CZ ARG A 8 7.737 -1.783 -10.149 1.00 2.36 C ATOM 123 NH1 ARG A 8 7.563 -2.933 -10.738 1.00 2.93 N ATOM 124 NH2 ARG A 8 7.494 -0.675 -10.795 1.00 2.85 N ATOM 0 H ARG A 8 7.040 1.199 -5.659 1.00 0.35 H new ATOM 0 HA ARG A 8 4.420 0.785 -6.779 1.00 0.40 H new ATOM 0 HB2 ARG A 8 6.490 -0.968 -5.329 1.00 0.48 H new ATOM 0 HB3 ARG A 8 5.102 -1.631 -6.170 1.00 0.48 H new ATOM 0 HG2 ARG A 8 5.868 -0.417 -8.277 1.00 1.09 H new ATOM 0 HG3 ARG A 8 7.310 0.087 -7.417 1.00 1.09 H new ATOM 0 HD2 ARG A 8 7.740 -2.435 -6.928 1.00 1.30 H new ATOM 0 HD3 ARG A 8 6.473 -2.782 -8.088 1.00 1.30 H new ATOM 0 HE ARG A 8 9.126 -1.505 -8.710 1.00 1.95 H new ATOM 0 HH11 ARG A 8 7.752 -3.799 -10.233 1.00 2.93 H new ATOM 0 HH12 ARG A 8 7.237 -2.967 -11.704 1.00 2.93 H new ATOM 0 HH21 ARG A 8 7.630 0.225 -10.334 1.00 2.85 H new ATOM 0 HH22 ARG A 8 7.168 -0.709 -11.761 1.00 2.85 H new ATOM 138 N VAL A 9 4.566 0.233 -3.531 1.00 0.29 N ATOM 139 CA VAL A 9 3.645 0.102 -2.360 1.00 0.32 C ATOM 140 C VAL A 9 2.863 1.409 -2.171 1.00 0.29 C ATOM 141 O VAL A 9 1.681 1.397 -1.885 1.00 0.32 O ATOM 142 CB VAL A 9 4.527 -0.216 -1.137 1.00 0.41 C ATOM 143 CG1 VAL A 9 5.216 -1.566 -1.341 1.00 0.79 C ATOM 144 CG2 VAL A 9 5.600 0.858 -0.929 1.00 1.07 C ATOM 0 H VAL A 9 5.562 0.197 -3.312 1.00 0.29 H new ATOM 0 HA VAL A 9 2.911 -0.691 -2.505 1.00 0.32 H new ATOM 0 HB VAL A 9 3.884 -0.243 -0.257 1.00 0.41 H new ATOM 0 HG11 VAL A 9 5.840 -1.791 -0.476 1.00 0.79 H new ATOM 0 HG12 VAL A 9 4.463 -2.345 -1.457 1.00 0.79 H new ATOM 0 HG13 VAL A 9 5.837 -1.526 -2.236 1.00 0.79 H new ATOM 0 HG21 VAL A 9 6.205 0.604 -0.059 1.00 1.07 H new ATOM 0 HG22 VAL A 9 6.238 0.911 -1.811 1.00 1.07 H new ATOM 0 HG23 VAL A 9 5.121 1.824 -0.769 1.00 1.07 H new ATOM 154 N ALA A 10 3.512 2.532 -2.347 1.00 0.28 N ATOM 155 CA ALA A 10 2.811 3.846 -2.199 1.00 0.34 C ATOM 156 C ALA A 10 1.666 3.965 -3.205 1.00 0.33 C ATOM 157 O ALA A 10 0.628 4.528 -2.913 1.00 0.36 O ATOM 158 CB ALA A 10 3.863 4.916 -2.486 1.00 0.42 C ATOM 0 H ALA A 10 4.501 2.597 -2.588 1.00 0.28 H new ATOM 0 HA ALA A 10 2.381 3.951 -1.203 1.00 0.34 H new ATOM 0 HB1 ALA A 10 3.412 5.904 -2.394 1.00 0.42 H new ATOM 0 HB2 ALA A 10 4.681 4.823 -1.772 1.00 0.42 H new ATOM 0 HB3 ALA A 10 4.248 4.786 -3.497 1.00 0.42 H new ATOM 164 N VAL A 11 1.869 3.476 -4.403 1.00 0.35 N ATOM 165 CA VAL A 11 0.812 3.601 -5.454 1.00 0.42 C ATOM 166 C VAL A 11 -0.481 2.903 -5.009 1.00 0.41 C ATOM 167 O VAL A 11 -1.541 3.495 -5.057 1.00 0.41 O ATOM 168 CB VAL A 11 1.418 2.924 -6.696 1.00 0.52 C ATOM 169 CG1 VAL A 11 0.383 2.839 -7.822 1.00 0.93 C ATOM 170 CG2 VAL A 11 2.625 3.735 -7.184 1.00 0.95 C ATOM 0 H VAL A 11 2.719 2.996 -4.699 1.00 0.35 H new ATOM 0 HA VAL A 11 0.538 4.638 -5.650 1.00 0.42 H new ATOM 0 HB VAL A 11 1.730 1.916 -6.424 1.00 0.52 H new ATOM 0 HG11 VAL A 11 0.830 2.357 -8.692 1.00 0.93 H new ATOM 0 HG12 VAL A 11 -0.474 2.256 -7.485 1.00 0.93 H new ATOM 0 HG13 VAL A 11 0.055 3.843 -8.092 1.00 0.93 H new ATOM 0 HG21 VAL A 11 3.054 3.255 -8.064 1.00 0.95 H new ATOM 0 HG22 VAL A 11 2.305 4.745 -7.441 1.00 0.95 H new ATOM 0 HG23 VAL A 11 3.375 3.782 -6.394 1.00 0.95 H new ATOM 180 N GLN A 12 -0.414 1.670 -4.560 1.00 0.41 N ATOM 181 CA GLN A 12 -1.670 0.984 -4.106 1.00 0.43 C ATOM 182 C GLN A 12 -2.275 1.740 -2.926 1.00 0.39 C ATOM 183 O GLN A 12 -3.453 2.033 -2.907 1.00 0.41 O ATOM 184 CB GLN A 12 -1.248 -0.417 -3.674 1.00 0.49 C ATOM 185 CG GLN A 12 -1.171 -1.327 -4.900 1.00 0.95 C ATOM 186 CD GLN A 12 0.126 -1.049 -5.656 1.00 1.11 C ATOM 187 OE1 GLN A 12 1.194 -1.416 -5.210 1.00 1.61 O ATOM 188 NE2 GLN A 12 0.078 -0.405 -6.789 1.00 1.84 N ATOM 0 H GLN A 12 0.440 1.116 -4.488 1.00 0.41 H new ATOM 0 HA GLN A 12 -2.421 0.949 -4.895 1.00 0.43 H new ATOM 0 HB2 GLN A 12 -0.280 -0.379 -3.175 1.00 0.49 H new ATOM 0 HB3 GLN A 12 -1.962 -0.818 -2.955 1.00 0.49 H new ATOM 0 HG2 GLN A 12 -1.210 -2.372 -4.594 1.00 0.95 H new ATOM 0 HG3 GLN A 12 -2.028 -1.153 -5.550 1.00 0.95 H new ATOM 0 HE21 GLN A 12 -0.820 -0.097 -7.163 1.00 1.84 H new ATOM 0 HE22 GLN A 12 0.938 -0.209 -7.301 1.00 1.84 H new ATOM 197 N GLY A 13 -1.469 2.014 -1.923 1.00 0.36 N ATOM 198 CA GLY A 13 -1.944 2.720 -0.679 1.00 0.36 C ATOM 199 C GLY A 13 -2.898 3.866 -1.057 1.00 0.34 C ATOM 200 O GLY A 13 -3.983 4.004 -0.524 1.00 0.34 O ATOM 0 H GLY A 13 -0.478 1.773 -1.913 1.00 0.36 H new ATOM 0 HA2 GLY A 13 -2.452 2.014 -0.022 1.00 0.36 H new ATOM 0 HA3 GLY A 13 -1.091 3.113 -0.126 1.00 0.36 H new ATOM 204 N ASP A 14 -2.472 4.681 -1.980 1.00 0.35 N ATOM 205 CA ASP A 14 -3.299 5.839 -2.434 1.00 0.36 C ATOM 206 C ASP A 14 -4.595 5.369 -3.111 1.00 0.33 C ATOM 207 O ASP A 14 -5.628 5.997 -2.974 1.00 0.34 O ATOM 208 CB ASP A 14 -2.414 6.581 -3.437 1.00 0.42 C ATOM 209 CG ASP A 14 -1.248 7.237 -2.696 1.00 0.48 C ATOM 210 OD1 ASP A 14 -1.451 7.663 -1.570 1.00 1.12 O ATOM 211 OD2 ASP A 14 -0.171 7.302 -3.267 1.00 1.00 O ATOM 0 H ASP A 14 -1.570 4.594 -2.449 1.00 0.35 H new ATOM 0 HA ASP A 14 -3.603 6.468 -1.598 1.00 0.36 H new ATOM 0 HB2 ASP A 14 -2.038 5.888 -4.189 1.00 0.42 H new ATOM 0 HB3 ASP A 14 -2.997 7.337 -3.963 1.00 0.42 H new ATOM 216 N VAL A 15 -4.550 4.286 -3.856 1.00 0.34 N ATOM 217 CA VAL A 15 -5.788 3.807 -4.559 1.00 0.35 C ATOM 218 C VAL A 15 -6.886 3.506 -3.528 1.00 0.33 C ATOM 219 O VAL A 15 -8.037 3.847 -3.730 1.00 0.32 O ATOM 220 CB VAL A 15 -5.360 2.536 -5.318 1.00 0.40 C ATOM 221 CG1 VAL A 15 -6.582 1.824 -5.916 1.00 0.45 C ATOM 222 CG2 VAL A 15 -4.410 2.921 -6.452 1.00 0.46 C ATOM 0 H VAL A 15 -3.717 3.717 -4.007 1.00 0.34 H new ATOM 0 HA VAL A 15 -6.198 4.550 -5.243 1.00 0.35 H new ATOM 0 HB VAL A 15 -4.864 1.864 -4.618 1.00 0.40 H new ATOM 0 HG11 VAL A 15 -6.258 0.929 -6.448 1.00 0.45 H new ATOM 0 HG12 VAL A 15 -7.267 1.543 -5.116 1.00 0.45 H new ATOM 0 HG13 VAL A 15 -7.090 2.494 -6.610 1.00 0.45 H new ATOM 0 HG21 VAL A 15 -4.105 2.024 -6.991 1.00 0.46 H new ATOM 0 HG22 VAL A 15 -4.917 3.601 -7.136 1.00 0.46 H new ATOM 0 HG23 VAL A 15 -3.530 3.412 -6.038 1.00 0.46 H new ATOM 232 N VAL A 16 -6.540 2.902 -2.416 1.00 0.34 N ATOM 233 CA VAL A 16 -7.574 2.624 -1.366 1.00 0.35 C ATOM 234 C VAL A 16 -8.187 3.955 -0.905 1.00 0.33 C ATOM 235 O VAL A 16 -9.392 4.104 -0.835 1.00 0.33 O ATOM 236 CB VAL A 16 -6.816 1.921 -0.228 1.00 0.41 C ATOM 237 CG1 VAL A 16 -7.704 1.800 1.019 1.00 0.70 C ATOM 238 CG2 VAL A 16 -6.421 0.518 -0.687 1.00 0.60 C ATOM 0 H VAL A 16 -5.595 2.591 -2.190 1.00 0.34 H new ATOM 0 HA VAL A 16 -8.395 2.001 -1.722 1.00 0.35 H new ATOM 0 HB VAL A 16 -5.932 2.508 0.021 1.00 0.41 H new ATOM 0 HG11 VAL A 16 -7.150 1.300 1.813 1.00 0.70 H new ATOM 0 HG12 VAL A 16 -7.999 2.795 1.353 1.00 0.70 H new ATOM 0 HG13 VAL A 16 -8.594 1.220 0.777 1.00 0.70 H new ATOM 0 HG21 VAL A 16 -5.883 0.011 0.114 1.00 0.60 H new ATOM 0 HG22 VAL A 16 -7.318 -0.049 -0.937 1.00 0.60 H new ATOM 0 HG23 VAL A 16 -5.781 0.590 -1.566 1.00 0.60 H new ATOM 248 N ARG A 17 -7.355 4.924 -0.606 1.00 0.34 N ATOM 249 CA ARG A 17 -7.876 6.255 -0.165 1.00 0.36 C ATOM 250 C ARG A 17 -8.756 6.872 -1.259 1.00 0.32 C ATOM 251 O ARG A 17 -9.838 7.363 -0.993 1.00 0.33 O ATOM 252 CB ARG A 17 -6.633 7.126 0.073 1.00 0.41 C ATOM 253 CG ARG A 17 -7.068 8.530 0.514 1.00 1.01 C ATOM 254 CD ARG A 17 -5.842 9.412 0.755 1.00 1.36 C ATOM 255 NE ARG A 17 -6.406 10.716 1.200 1.00 1.99 N ATOM 256 CZ ARG A 17 -5.702 11.505 1.962 1.00 2.51 C ATOM 257 NH1 ARG A 17 -5.362 11.121 3.160 1.00 3.15 N ATOM 258 NH2 ARG A 17 -5.340 12.679 1.529 1.00 2.93 N ATOM 0 H ARG A 17 -6.339 4.850 -0.649 1.00 0.34 H new ATOM 0 HA ARG A 17 -8.490 6.171 0.732 1.00 0.36 H new ATOM 0 HB2 ARG A 17 -6.000 6.674 0.836 1.00 0.41 H new ATOM 0 HB3 ARG A 17 -6.039 7.187 -0.839 1.00 0.41 H new ATOM 0 HG2 ARG A 17 -7.703 8.979 -0.250 1.00 1.01 H new ATOM 0 HG3 ARG A 17 -7.663 8.465 1.425 1.00 1.01 H new ATOM 0 HD2 ARG A 17 -5.187 8.983 1.513 1.00 1.36 H new ATOM 0 HD3 ARG A 17 -5.249 9.525 -0.152 1.00 1.36 H new ATOM 0 HE ARG A 17 -7.344 10.992 0.908 1.00 1.99 H new ATOM 0 HH11 ARG A 17 -5.647 10.203 3.501 1.00 3.15 H new ATOM 0 HH12 ARG A 17 -4.811 11.738 3.756 1.00 3.15 H new ATOM 0 HH21 ARG A 17 -5.607 12.982 0.592 1.00 2.93 H new ATOM 0 HH22 ARG A 17 -4.789 13.295 2.126 1.00 2.93 H new ATOM 272 N GLU A 18 -8.286 6.869 -2.481 1.00 0.32 N ATOM 273 CA GLU A 18 -9.077 7.478 -3.593 1.00 0.33 C ATOM 274 C GLU A 18 -10.409 6.746 -3.791 1.00 0.30 C ATOM 275 O GLU A 18 -11.437 7.367 -3.989 1.00 0.35 O ATOM 276 CB GLU A 18 -8.202 7.347 -4.834 1.00 0.39 C ATOM 277 CG GLU A 18 -6.966 8.245 -4.689 1.00 1.06 C ATOM 278 CD GLU A 18 -6.085 8.148 -5.945 1.00 1.56 C ATOM 279 OE1 GLU A 18 -6.332 7.277 -6.767 1.00 2.12 O ATOM 280 OE2 GLU A 18 -5.170 8.948 -6.060 1.00 2.23 O ATOM 0 H GLU A 18 -7.388 6.471 -2.757 1.00 0.32 H new ATOM 0 HA GLU A 18 -9.328 8.517 -3.380 1.00 0.33 H new ATOM 0 HB2 GLU A 18 -7.896 6.309 -4.968 1.00 0.39 H new ATOM 0 HB3 GLU A 18 -8.768 7.630 -5.722 1.00 0.39 H new ATOM 0 HG2 GLU A 18 -7.275 9.278 -4.533 1.00 1.06 H new ATOM 0 HG3 GLU A 18 -6.393 7.947 -3.811 1.00 1.06 H new ATOM 287 N LEU A 19 -10.403 5.437 -3.742 1.00 0.28 N ATOM 288 CA LEU A 19 -11.677 4.673 -3.931 1.00 0.32 C ATOM 289 C LEU A 19 -12.675 4.983 -2.812 1.00 0.36 C ATOM 290 O LEU A 19 -13.862 5.109 -3.047 1.00 0.42 O ATOM 291 CB LEU A 19 -11.276 3.201 -3.887 1.00 0.34 C ATOM 292 CG LEU A 19 -10.529 2.826 -5.168 1.00 0.43 C ATOM 293 CD1 LEU A 19 -9.851 1.468 -4.983 1.00 1.02 C ATOM 294 CD2 LEU A 19 -11.528 2.728 -6.324 1.00 0.69 C ATOM 0 H LEU A 19 -9.574 4.865 -3.580 1.00 0.28 H new ATOM 0 HA LEU A 19 -12.165 4.939 -4.868 1.00 0.32 H new ATOM 0 HB2 LEU A 19 -10.644 3.013 -3.019 1.00 0.34 H new ATOM 0 HB3 LEU A 19 -12.163 2.577 -3.777 1.00 0.34 H new ATOM 0 HG LEU A 19 -9.779 3.586 -5.387 1.00 0.43 H new ATOM 0 HD11 LEU A 19 -9.318 1.200 -5.895 1.00 1.02 H new ATOM 0 HD12 LEU A 19 -9.145 1.524 -4.154 1.00 1.02 H new ATOM 0 HD13 LEU A 19 -10.605 0.711 -4.767 1.00 1.02 H new ATOM 0 HD21 LEU A 19 -11.000 2.461 -7.239 1.00 0.69 H new ATOM 0 HD22 LEU A 19 -12.272 1.964 -6.098 1.00 0.69 H new ATOM 0 HD23 LEU A 19 -12.024 3.689 -6.459 1.00 0.69 H new ATOM 306 N LYS A 20 -12.201 5.092 -1.599 1.00 0.39 N ATOM 307 CA LYS A 20 -13.111 5.377 -0.453 1.00 0.51 C ATOM 308 C LYS A 20 -13.704 6.773 -0.597 1.00 0.57 C ATOM 309 O LYS A 20 -14.879 6.986 -0.359 1.00 0.67 O ATOM 310 CB LYS A 20 -12.242 5.269 0.802 1.00 0.59 C ATOM 311 CG LYS A 20 -13.142 5.050 2.019 1.00 0.84 C ATOM 312 CD LYS A 20 -13.659 3.607 2.011 1.00 1.09 C ATOM 313 CE LYS A 20 -14.698 3.431 3.119 1.00 1.44 C ATOM 314 NZ LYS A 20 -13.911 3.374 4.382 1.00 2.08 N ATOM 0 H LYS A 20 -11.216 4.995 -1.352 1.00 0.39 H new ATOM 0 HA LYS A 20 -13.949 4.682 -0.407 1.00 0.51 H new ATOM 0 HB2 LYS A 20 -11.538 4.443 0.702 1.00 0.59 H new ATOM 0 HB3 LYS A 20 -11.652 6.177 0.930 1.00 0.59 H new ATOM 0 HG2 LYS A 20 -12.587 5.245 2.937 1.00 0.84 H new ATOM 0 HG3 LYS A 20 -13.978 5.749 1.998 1.00 0.84 H new ATOM 0 HD2 LYS A 20 -14.101 3.373 1.043 1.00 1.09 H new ATOM 0 HD3 LYS A 20 -12.832 2.912 2.160 1.00 1.09 H new ATOM 0 HE2 LYS A 20 -15.405 4.260 3.132 1.00 1.44 H new ATOM 0 HE3 LYS A 20 -15.278 2.520 2.974 1.00 1.44 H new ATOM 0 HZ1 LYS A 20 -14.442 2.838 5.098 1.00 2.08 H new ATOM 0 HZ2 LYS A 20 -13.000 2.905 4.203 1.00 2.08 H new ATOM 0 HZ3 LYS A 20 -13.741 4.340 4.729 1.00 2.08 H new ATOM 328 N ALA A 21 -12.906 7.720 -1.023 1.00 0.55 N ATOM 329 CA ALA A 21 -13.429 9.106 -1.228 1.00 0.67 C ATOM 330 C ALA A 21 -14.542 9.054 -2.276 1.00 0.69 C ATOM 331 O ALA A 21 -15.462 9.851 -2.267 1.00 0.81 O ATOM 332 CB ALA A 21 -12.242 9.925 -1.740 1.00 0.67 C ATOM 0 H ALA A 21 -11.917 7.594 -1.237 1.00 0.55 H new ATOM 0 HA ALA A 21 -13.839 9.545 -0.318 1.00 0.67 H new ATOM 0 HB1 ALA A 21 -12.557 10.954 -1.911 1.00 0.67 H new ATOM 0 HB2 ALA A 21 -11.442 9.909 -0.999 1.00 0.67 H new ATOM 0 HB3 ALA A 21 -11.880 9.496 -2.674 1.00 0.67 H new ATOM 338 N LYS A 22 -14.467 8.092 -3.167 1.00 0.62 N ATOM 339 CA LYS A 22 -15.520 7.946 -4.212 1.00 0.71 C ATOM 340 C LYS A 22 -16.720 7.150 -3.677 1.00 0.74 C ATOM 341 O LYS A 22 -17.602 6.792 -4.430 1.00 0.81 O ATOM 342 CB LYS A 22 -14.851 7.188 -5.354 1.00 0.73 C ATOM 343 CG LYS A 22 -13.825 8.088 -6.042 1.00 1.07 C ATOM 344 CD LYS A 22 -13.083 7.274 -7.101 1.00 1.07 C ATOM 345 CE LYS A 22 -14.050 6.914 -8.230 1.00 1.91 C ATOM 346 NZ LYS A 22 -13.218 6.194 -9.232 1.00 2.11 N ATOM 0 H LYS A 22 -13.717 7.402 -3.212 1.00 0.62 H new ATOM 0 HA LYS A 22 -15.904 8.915 -4.530 1.00 0.71 H new ATOM 0 HB2 LYS A 22 -14.363 6.292 -4.971 1.00 0.73 H new ATOM 0 HB3 LYS A 22 -15.601 6.860 -6.074 1.00 0.73 H new ATOM 0 HG2 LYS A 22 -14.322 8.942 -6.503 1.00 1.07 H new ATOM 0 HG3 LYS A 22 -13.121 8.485 -5.310 1.00 1.07 H new ATOM 0 HD2 LYS A 22 -12.243 7.847 -7.495 1.00 1.07 H new ATOM 0 HD3 LYS A 22 -12.671 6.368 -6.657 1.00 1.07 H new ATOM 0 HE2 LYS A 22 -14.864 6.286 -7.868 1.00 1.91 H new ATOM 0 HE3 LYS A 22 -14.504 7.806 -8.661 1.00 1.91 H new ATOM 0 HZ1 LYS A 22 -13.811 5.914 -10.039 1.00 2.11 H new ATOM 0 HZ2 LYS A 22 -12.456 6.819 -9.564 1.00 2.11 H new ATOM 0 HZ3 LYS A 22 -12.805 5.346 -8.795 1.00 2.11 H new ATOM 360 N LYS A 23 -16.765 6.865 -2.386 1.00 0.72 N ATOM 361 CA LYS A 23 -17.918 6.095 -1.801 1.00 0.79 C ATOM 362 C LYS A 23 -18.077 4.740 -2.485 1.00 0.77 C ATOM 363 O LYS A 23 -19.161 4.191 -2.549 1.00 0.85 O ATOM 364 CB LYS A 23 -19.154 6.946 -2.059 1.00 0.91 C ATOM 365 CG LYS A 23 -19.017 8.288 -1.342 1.00 0.97 C ATOM 366 CD LYS A 23 -20.263 9.131 -1.609 1.00 1.26 C ATOM 367 CE LYS A 23 -20.137 10.471 -0.885 1.00 1.53 C ATOM 368 NZ LYS A 23 -21.282 11.281 -1.382 1.00 2.28 N ATOM 0 H LYS A 23 -16.048 7.135 -1.713 1.00 0.72 H new ATOM 0 HA LYS A 23 -17.760 5.902 -0.740 1.00 0.79 H new ATOM 0 HB2 LYS A 23 -19.279 7.107 -3.130 1.00 0.91 H new ATOM 0 HB3 LYS A 23 -20.045 6.425 -1.708 1.00 0.91 H new ATOM 0 HG2 LYS A 23 -18.893 8.130 -0.271 1.00 0.97 H new ATOM 0 HG3 LYS A 23 -18.127 8.812 -1.692 1.00 0.97 H new ATOM 0 HD2 LYS A 23 -20.382 9.294 -2.680 1.00 1.26 H new ATOM 0 HD3 LYS A 23 -21.153 8.603 -1.266 1.00 1.26 H new ATOM 0 HE2 LYS A 23 -20.184 10.342 0.196 1.00 1.53 H new ATOM 0 HE3 LYS A 23 -19.185 10.953 -1.108 1.00 1.53 H new ATOM 0 HZ1 LYS A 23 -21.266 12.218 -0.931 1.00 2.28 H new ATOM 0 HZ2 LYS A 23 -21.207 11.392 -2.413 1.00 2.28 H new ATOM 0 HZ3 LYS A 23 -22.174 10.800 -1.149 1.00 2.28 H new ATOM 382 N ALA A 24 -17.009 4.205 -2.995 1.00 0.68 N ATOM 383 CA ALA A 24 -17.081 2.879 -3.686 1.00 0.70 C ATOM 384 C ALA A 24 -17.652 1.805 -2.744 1.00 0.71 C ATOM 385 O ALA A 24 -17.688 1.996 -1.544 1.00 0.71 O ATOM 386 CB ALA A 24 -15.639 2.532 -4.055 1.00 0.62 C ATOM 0 H ALA A 24 -16.080 4.626 -2.966 1.00 0.68 H new ATOM 0 HA ALA A 24 -17.732 2.920 -4.559 1.00 0.70 H new ATOM 0 HB1 ALA A 24 -15.616 1.570 -4.566 1.00 0.62 H new ATOM 0 HB2 ALA A 24 -15.236 3.302 -4.713 1.00 0.62 H new ATOM 0 HB3 ALA A 24 -15.035 2.476 -3.149 1.00 0.62 H new ATOM 392 N PRO A 25 -18.077 0.701 -3.318 1.00 0.77 N ATOM 393 CA PRO A 25 -18.642 -0.404 -2.504 1.00 0.82 C ATOM 394 C PRO A 25 -17.541 -1.053 -1.663 1.00 0.71 C ATOM 395 O PRO A 25 -16.365 -0.836 -1.888 1.00 0.60 O ATOM 396 CB PRO A 25 -19.184 -1.381 -3.547 1.00 0.93 C ATOM 397 CG PRO A 25 -18.390 -1.099 -4.779 1.00 0.91 C ATOM 398 CD PRO A 25 -18.071 0.370 -4.752 1.00 0.84 C ATOM 0 HA PRO A 25 -19.409 -0.076 -1.803 1.00 0.82 H new ATOM 0 HB2 PRO A 25 -19.060 -2.415 -3.224 1.00 0.93 H new ATOM 0 HB3 PRO A 25 -20.249 -1.227 -3.718 1.00 0.93 H new ATOM 0 HG2 PRO A 25 -17.477 -1.694 -4.797 1.00 0.91 H new ATOM 0 HG3 PRO A 25 -18.957 -1.357 -5.674 1.00 0.91 H new ATOM 0 HD2 PRO A 25 -17.103 0.578 -5.207 1.00 0.84 H new ATOM 0 HD3 PRO A 25 -18.812 0.951 -5.300 1.00 0.84 H new ATOM 406 N LYS A 26 -17.919 -1.846 -0.698 1.00 0.76 N ATOM 407 CA LYS A 26 -16.908 -2.522 0.173 1.00 0.68 C ATOM 408 C LYS A 26 -15.962 -3.388 -0.663 1.00 0.60 C ATOM 409 O LYS A 26 -14.796 -3.535 -0.348 1.00 0.52 O ATOM 410 CB LYS A 26 -17.716 -3.408 1.117 1.00 0.82 C ATOM 411 CG LYS A 26 -18.492 -2.549 2.114 1.00 0.93 C ATOM 412 CD LYS A 26 -19.286 -3.472 3.038 1.00 1.22 C ATOM 413 CE LYS A 26 -20.077 -2.644 4.053 1.00 1.61 C ATOM 414 NZ LYS A 26 -21.007 -3.615 4.698 1.00 2.00 N ATOM 0 H LYS A 26 -18.891 -2.058 -0.472 1.00 0.76 H new ATOM 0 HA LYS A 26 -16.294 -1.796 0.706 1.00 0.68 H new ATOM 0 HB2 LYS A 26 -18.407 -4.027 0.544 1.00 0.82 H new ATOM 0 HB3 LYS A 26 -17.050 -4.085 1.651 1.00 0.82 H new ATOM 0 HG2 LYS A 26 -17.807 -1.931 2.694 1.00 0.93 H new ATOM 0 HG3 LYS A 26 -19.164 -1.872 1.587 1.00 0.93 H new ATOM 0 HD2 LYS A 26 -19.966 -4.090 2.451 1.00 1.22 H new ATOM 0 HD3 LYS A 26 -18.609 -4.149 3.558 1.00 1.22 H new ATOM 0 HE2 LYS A 26 -19.416 -2.182 4.787 1.00 1.61 H new ATOM 0 HE3 LYS A 26 -20.624 -1.838 3.565 1.00 1.61 H new ATOM 0 HZ1 LYS A 26 -21.585 -3.122 5.408 1.00 2.00 H new ATOM 0 HZ2 LYS A 26 -21.628 -4.033 3.976 1.00 2.00 H new ATOM 0 HZ3 LYS A 26 -20.458 -4.367 5.160 1.00 2.00 H new ATOM 428 N GLU A 27 -16.467 -3.979 -1.714 1.00 0.66 N ATOM 429 CA GLU A 27 -15.619 -4.866 -2.571 1.00 0.65 C ATOM 430 C GLU A 27 -14.394 -4.102 -3.083 1.00 0.56 C ATOM 431 O GLU A 27 -13.302 -4.637 -3.145 1.00 0.55 O ATOM 432 CB GLU A 27 -16.524 -5.271 -3.736 1.00 0.78 C ATOM 433 CG GLU A 27 -17.610 -6.211 -3.215 1.00 1.25 C ATOM 434 CD GLU A 27 -18.665 -6.436 -4.300 1.00 1.61 C ATOM 435 OE1 GLU A 27 -19.600 -5.654 -4.364 1.00 2.08 O ATOM 436 OE2 GLU A 27 -18.521 -7.389 -5.047 1.00 2.22 O ATOM 0 H GLU A 27 -17.436 -3.886 -2.019 1.00 0.66 H new ATOM 0 HA GLU A 27 -15.244 -5.731 -2.024 1.00 0.65 H new ATOM 0 HB2 GLU A 27 -16.975 -4.388 -4.188 1.00 0.78 H new ATOM 0 HB3 GLU A 27 -15.940 -5.764 -4.513 1.00 0.78 H new ATOM 0 HG2 GLU A 27 -17.169 -7.163 -2.921 1.00 1.25 H new ATOM 0 HG3 GLU A 27 -18.075 -5.787 -2.325 1.00 1.25 H new ATOM 443 N ASP A 28 -14.571 -2.861 -3.449 1.00 0.53 N ATOM 444 CA ASP A 28 -13.420 -2.054 -3.959 1.00 0.49 C ATOM 445 C ASP A 28 -12.448 -1.690 -2.827 1.00 0.39 C ATOM 446 O ASP A 28 -11.248 -1.821 -2.972 1.00 0.36 O ATOM 447 CB ASP A 28 -14.059 -0.797 -4.553 1.00 0.52 C ATOM 448 CG ASP A 28 -14.552 -1.107 -5.970 1.00 0.68 C ATOM 449 OD1 ASP A 28 -13.794 -1.698 -6.721 1.00 1.46 O ATOM 450 OD2 ASP A 28 -15.677 -0.755 -6.278 1.00 1.05 O ATOM 0 H ASP A 28 -15.464 -2.369 -3.418 1.00 0.53 H new ATOM 0 HA ASP A 28 -12.831 -2.605 -4.692 1.00 0.49 H new ATOM 0 HB2 ASP A 28 -14.890 -0.467 -3.930 1.00 0.52 H new ATOM 0 HB3 ASP A 28 -13.335 0.018 -4.577 1.00 0.52 H new ATOM 455 N VAL A 29 -12.951 -1.225 -1.710 1.00 0.37 N ATOM 456 CA VAL A 29 -12.044 -0.844 -0.577 1.00 0.32 C ATOM 457 C VAL A 29 -11.388 -2.086 0.050 1.00 0.29 C ATOM 458 O VAL A 29 -10.189 -2.125 0.254 1.00 0.27 O ATOM 459 CB VAL A 29 -12.947 -0.135 0.441 1.00 0.38 C ATOM 460 CG1 VAL A 29 -12.130 0.277 1.672 1.00 0.57 C ATOM 461 CG2 VAL A 29 -13.552 1.115 -0.203 1.00 0.65 C ATOM 0 H VAL A 29 -13.946 -1.092 -1.532 1.00 0.37 H new ATOM 0 HA VAL A 29 -11.227 -0.205 -0.914 1.00 0.32 H new ATOM 0 HB VAL A 29 -13.740 -0.816 0.749 1.00 0.38 H new ATOM 0 HG11 VAL A 29 -12.780 0.779 2.389 1.00 0.57 H new ATOM 0 HG12 VAL A 29 -11.697 -0.610 2.135 1.00 0.57 H new ATOM 0 HG13 VAL A 29 -11.332 0.955 1.369 1.00 0.57 H new ATOM 0 HG21 VAL A 29 -14.194 1.621 0.518 1.00 0.65 H new ATOM 0 HG22 VAL A 29 -12.752 1.788 -0.512 1.00 0.65 H new ATOM 0 HG23 VAL A 29 -14.141 0.827 -1.074 1.00 0.65 H new ATOM 471 N ASP A 30 -12.170 -3.083 0.380 1.00 0.34 N ATOM 472 CA ASP A 30 -11.598 -4.310 1.022 1.00 0.37 C ATOM 473 C ASP A 30 -10.561 -4.979 0.116 1.00 0.34 C ATOM 474 O ASP A 30 -9.472 -5.313 0.546 1.00 0.34 O ATOM 475 CB ASP A 30 -12.791 -5.248 1.230 1.00 0.45 C ATOM 476 CG ASP A 30 -13.643 -4.755 2.400 1.00 0.51 C ATOM 477 OD1 ASP A 30 -13.068 -4.287 3.369 1.00 1.33 O ATOM 478 OD2 ASP A 30 -14.855 -4.853 2.308 1.00 1.02 O ATOM 0 H ASP A 30 -13.179 -3.102 0.233 1.00 0.34 H new ATOM 0 HA ASP A 30 -11.089 -4.067 1.954 1.00 0.37 H new ATOM 0 HB2 ASP A 30 -13.394 -5.291 0.323 1.00 0.45 H new ATOM 0 HB3 ASP A 30 -12.439 -6.261 1.427 1.00 0.45 H new ATOM 483 N ALA A 31 -10.897 -5.189 -1.128 1.00 0.36 N ATOM 484 CA ALA A 31 -9.941 -5.850 -2.066 1.00 0.38 C ATOM 485 C ALA A 31 -8.664 -5.023 -2.210 1.00 0.33 C ATOM 486 O ALA A 31 -7.569 -5.552 -2.156 1.00 0.36 O ATOM 487 CB ALA A 31 -10.683 -5.944 -3.400 1.00 0.46 C ATOM 0 H ALA A 31 -11.795 -4.931 -1.537 1.00 0.36 H new ATOM 0 HA ALA A 31 -9.633 -6.832 -1.706 1.00 0.38 H new ATOM 0 HB1 ALA A 31 -10.041 -6.421 -4.141 1.00 0.46 H new ATOM 0 HB2 ALA A 31 -11.589 -6.536 -3.271 1.00 0.46 H new ATOM 0 HB3 ALA A 31 -10.948 -4.943 -3.740 1.00 0.46 H new ATOM 493 N ALA A 32 -8.793 -3.735 -2.398 1.00 0.32 N ATOM 494 CA ALA A 32 -7.576 -2.879 -2.551 1.00 0.34 C ATOM 495 C ALA A 32 -6.787 -2.849 -1.246 1.00 0.31 C ATOM 496 O ALA A 32 -5.579 -2.999 -1.241 1.00 0.36 O ATOM 497 CB ALA A 32 -8.093 -1.482 -2.893 1.00 0.39 C ATOM 0 H ALA A 32 -9.683 -3.240 -2.452 1.00 0.32 H new ATOM 0 HA ALA A 32 -6.908 -3.259 -3.324 1.00 0.34 H new ATOM 0 HB1 ALA A 32 -7.250 -0.803 -3.019 1.00 0.39 H new ATOM 0 HB2 ALA A 32 -8.667 -1.523 -3.819 1.00 0.39 H new ATOM 0 HB3 ALA A 32 -8.731 -1.122 -2.086 1.00 0.39 H new ATOM 503 N VAL A 33 -7.461 -2.670 -0.136 1.00 0.26 N ATOM 504 CA VAL A 33 -6.745 -2.645 1.171 1.00 0.29 C ATOM 505 C VAL A 33 -6.141 -4.032 1.412 1.00 0.31 C ATOM 506 O VAL A 33 -5.018 -4.158 1.863 1.00 0.35 O ATOM 507 CB VAL A 33 -7.810 -2.216 2.221 1.00 0.31 C ATOM 508 CG1 VAL A 33 -8.524 -3.403 2.897 1.00 0.55 C ATOM 509 CG2 VAL A 33 -7.127 -1.372 3.299 1.00 0.57 C ATOM 0 H VAL A 33 -8.471 -2.541 -0.081 1.00 0.26 H new ATOM 0 HA VAL A 33 -5.911 -1.945 1.219 1.00 0.29 H new ATOM 0 HB VAL A 33 -8.573 -1.651 1.686 1.00 0.31 H new ATOM 0 HG11 VAL A 33 -9.252 -3.028 3.616 1.00 0.55 H new ATOM 0 HG12 VAL A 33 -9.035 -3.999 2.141 1.00 0.55 H new ATOM 0 HG13 VAL A 33 -7.791 -4.023 3.413 1.00 0.55 H new ATOM 0 HG21 VAL A 33 -7.863 -1.065 4.042 1.00 0.57 H new ATOM 0 HG22 VAL A 33 -6.348 -1.961 3.783 1.00 0.57 H new ATOM 0 HG23 VAL A 33 -6.682 -0.488 2.842 1.00 0.57 H new ATOM 519 N LYS A 34 -6.867 -5.075 1.069 1.00 0.30 N ATOM 520 CA LYS A 34 -6.313 -6.453 1.229 1.00 0.34 C ATOM 521 C LYS A 34 -5.070 -6.570 0.349 1.00 0.35 C ATOM 522 O LYS A 34 -4.054 -7.107 0.747 1.00 0.38 O ATOM 523 CB LYS A 34 -7.417 -7.405 0.760 1.00 0.35 C ATOM 524 CG LYS A 34 -6.937 -8.852 0.901 1.00 1.04 C ATOM 525 CD LYS A 34 -8.085 -9.808 0.566 1.00 1.51 C ATOM 526 CE LYS A 34 -7.653 -11.248 0.853 1.00 2.23 C ATOM 527 NZ LYS A 34 -8.007 -11.478 2.282 1.00 2.82 N ATOM 0 H LYS A 34 -7.812 -5.028 0.688 1.00 0.30 H new ATOM 0 HA LYS A 34 -6.025 -6.685 2.254 1.00 0.34 H new ATOM 0 HB2 LYS A 34 -8.320 -7.251 1.351 1.00 0.35 H new ATOM 0 HB3 LYS A 34 -7.676 -7.196 -0.278 1.00 0.35 H new ATOM 0 HG2 LYS A 34 -6.094 -9.033 0.235 1.00 1.04 H new ATOM 0 HG3 LYS A 34 -6.585 -9.032 1.917 1.00 1.04 H new ATOM 0 HD2 LYS A 34 -8.965 -9.557 1.158 1.00 1.51 H new ATOM 0 HD3 LYS A 34 -8.365 -9.703 -0.482 1.00 1.51 H new ATOM 0 HE2 LYS A 34 -8.168 -11.952 0.200 1.00 2.23 H new ATOM 0 HE3 LYS A 34 -6.584 -11.381 0.685 1.00 2.23 H new ATOM 0 HZ1 LYS A 34 -7.741 -12.446 2.554 1.00 2.82 H new ATOM 0 HZ2 LYS A 34 -7.496 -10.797 2.880 1.00 2.82 H new ATOM 0 HZ3 LYS A 34 -9.031 -11.352 2.411 1.00 2.82 H new ATOM 541 N GLN A 35 -5.151 -6.031 -0.843 1.00 0.36 N ATOM 542 CA GLN A 35 -3.980 -6.058 -1.765 1.00 0.40 C ATOM 543 C GLN A 35 -2.867 -5.202 -1.162 1.00 0.41 C ATOM 544 O GLN A 35 -1.707 -5.562 -1.165 1.00 0.40 O ATOM 545 CB GLN A 35 -4.471 -5.423 -3.070 1.00 0.47 C ATOM 546 CG GLN A 35 -3.505 -5.796 -4.196 1.00 0.56 C ATOM 547 CD GLN A 35 -3.963 -5.169 -5.513 1.00 1.04 C ATOM 548 OE1 GLN A 35 -5.112 -4.800 -5.660 1.00 1.73 O ATOM 549 NE2 GLN A 35 -3.104 -5.034 -6.486 1.00 1.71 N ATOM 0 H GLN A 35 -5.982 -5.572 -1.216 1.00 0.36 H new ATOM 0 HA GLN A 35 -3.597 -7.065 -1.929 1.00 0.40 H new ATOM 0 HB2 GLN A 35 -5.476 -5.773 -3.304 1.00 0.47 H new ATOM 0 HB3 GLN A 35 -4.527 -4.340 -2.964 1.00 0.47 H new ATOM 0 HG2 GLN A 35 -2.500 -5.453 -3.951 1.00 0.56 H new ATOM 0 HG3 GLN A 35 -3.456 -6.880 -4.299 1.00 0.56 H new ATOM 0 HE21 GLN A 35 -2.140 -5.344 -6.362 1.00 1.71 H new ATOM 0 HE22 GLN A 35 -3.396 -4.619 -7.371 1.00 1.71 H new ATOM 558 N LEU A 36 -3.240 -4.062 -0.642 1.00 0.47 N ATOM 559 CA LEU A 36 -2.246 -3.134 -0.017 1.00 0.55 C ATOM 560 C LEU A 36 -1.546 -3.836 1.148 1.00 0.52 C ATOM 561 O LEU A 36 -0.350 -3.717 1.329 1.00 0.53 O ATOM 562 CB LEU A 36 -3.092 -1.939 0.462 1.00 0.72 C ATOM 563 CG LEU A 36 -2.237 -0.828 1.105 1.00 0.59 C ATOM 564 CD1 LEU A 36 -1.819 -1.232 2.521 1.00 1.53 C ATOM 565 CD2 LEU A 36 -0.985 -0.536 0.257 1.00 1.26 C ATOM 0 H LEU A 36 -4.204 -3.729 -0.623 1.00 0.47 H new ATOM 0 HA LEU A 36 -1.458 -2.818 -0.700 1.00 0.55 H new ATOM 0 HB2 LEU A 36 -3.642 -1.526 -0.383 1.00 0.72 H new ATOM 0 HB3 LEU A 36 -3.831 -2.287 1.184 1.00 0.72 H new ATOM 0 HG LEU A 36 -2.843 0.077 1.153 1.00 0.59 H new ATOM 0 HD11 LEU A 36 -1.216 -0.439 2.963 1.00 1.53 H new ATOM 0 HD12 LEU A 36 -2.708 -1.394 3.130 1.00 1.53 H new ATOM 0 HD13 LEU A 36 -1.235 -2.151 2.480 1.00 1.53 H new ATOM 0 HD21 LEU A 36 -0.399 0.251 0.732 1.00 1.26 H new ATOM 0 HD22 LEU A 36 -0.381 -1.440 0.177 1.00 1.26 H new ATOM 0 HD23 LEU A 36 -1.287 -0.212 -0.739 1.00 1.26 H new ATOM 577 N LEU A 37 -2.287 -4.581 1.928 1.00 0.51 N ATOM 578 CA LEU A 37 -1.675 -5.315 3.078 1.00 0.53 C ATOM 579 C LEU A 37 -0.611 -6.280 2.566 1.00 0.47 C ATOM 580 O LEU A 37 0.444 -6.428 3.154 1.00 0.48 O ATOM 581 CB LEU A 37 -2.828 -6.059 3.740 1.00 0.59 C ATOM 582 CG LEU A 37 -3.720 -5.056 4.476 1.00 0.75 C ATOM 583 CD1 LEU A 37 -5.033 -5.728 4.880 1.00 1.36 C ATOM 584 CD2 LEU A 37 -2.996 -4.568 5.733 1.00 1.24 C ATOM 0 H LEU A 37 -3.292 -4.713 1.818 1.00 0.51 H new ATOM 0 HA LEU A 37 -1.181 -4.650 3.786 1.00 0.53 H new ATOM 0 HB2 LEU A 37 -3.408 -6.597 2.990 1.00 0.59 H new ATOM 0 HB3 LEU A 37 -2.443 -6.802 4.438 1.00 0.59 H new ATOM 0 HG LEU A 37 -3.934 -4.213 3.819 1.00 0.75 H new ATOM 0 HD11 LEU A 37 -5.664 -5.009 5.403 1.00 1.36 H new ATOM 0 HD12 LEU A 37 -5.550 -6.082 3.988 1.00 1.36 H new ATOM 0 HD13 LEU A 37 -4.823 -6.572 5.537 1.00 1.36 H new ATOM 0 HD21 LEU A 37 -3.627 -3.853 6.262 1.00 1.24 H new ATOM 0 HD22 LEU A 37 -2.785 -5.416 6.384 1.00 1.24 H new ATOM 0 HD23 LEU A 37 -2.060 -4.086 5.450 1.00 1.24 H new ATOM 596 N SER A 38 -0.878 -6.924 1.461 1.00 0.41 N ATOM 597 CA SER A 38 0.117 -7.876 0.879 1.00 0.39 C ATOM 598 C SER A 38 1.416 -7.128 0.561 1.00 0.37 C ATOM 599 O SER A 38 2.500 -7.656 0.721 1.00 0.37 O ATOM 600 CB SER A 38 -0.531 -8.402 -0.405 1.00 0.42 C ATOM 601 OG SER A 38 0.345 -9.332 -1.028 1.00 1.31 O ATOM 0 H SER A 38 -1.746 -6.832 0.933 1.00 0.41 H new ATOM 0 HA SER A 38 0.367 -8.688 1.561 1.00 0.39 H new ATOM 0 HB2 SER A 38 -1.483 -8.880 -0.176 1.00 0.42 H new ATOM 0 HB3 SER A 38 -0.744 -7.576 -1.083 1.00 0.42 H new ATOM 0 HG SER A 38 -0.068 -9.671 -1.849 1.00 1.31 H new ATOM 607 N LEU A 39 1.309 -5.899 0.116 1.00 0.39 N ATOM 608 CA LEU A 39 2.539 -5.110 -0.211 1.00 0.43 C ATOM 609 C LEU A 39 3.418 -4.964 1.035 1.00 0.44 C ATOM 610 O LEU A 39 4.599 -5.257 1.006 1.00 0.42 O ATOM 611 CB LEU A 39 2.038 -3.732 -0.668 1.00 0.54 C ATOM 612 CG LEU A 39 1.129 -3.868 -1.899 1.00 0.57 C ATOM 613 CD1 LEU A 39 0.675 -2.481 -2.347 1.00 0.72 C ATOM 614 CD2 LEU A 39 1.890 -4.543 -3.044 1.00 0.61 C ATOM 0 H LEU A 39 0.427 -5.410 -0.035 1.00 0.39 H new ATOM 0 HA LEU A 39 3.139 -5.597 -0.979 1.00 0.43 H new ATOM 0 HB2 LEU A 39 1.491 -3.250 0.143 1.00 0.54 H new ATOM 0 HB3 LEU A 39 2.887 -3.091 -0.905 1.00 0.54 H new ATOM 0 HG LEU A 39 0.264 -4.477 -1.637 1.00 0.57 H new ATOM 0 HD11 LEU A 39 0.030 -2.574 -3.221 1.00 0.72 H new ATOM 0 HD12 LEU A 39 0.124 -2.000 -1.539 1.00 0.72 H new ATOM 0 HD13 LEU A 39 1.546 -1.878 -2.602 1.00 0.72 H new ATOM 0 HD21 LEU A 39 1.236 -4.634 -3.911 1.00 0.61 H new ATOM 0 HD22 LEU A 39 2.760 -3.941 -3.307 1.00 0.61 H new ATOM 0 HD23 LEU A 39 2.216 -5.534 -2.730 1.00 0.61 H new ATOM 626 N LYS A 40 2.847 -4.526 2.131 1.00 0.55 N ATOM 627 CA LYS A 40 3.643 -4.376 3.389 1.00 0.65 C ATOM 628 C LYS A 40 4.199 -5.738 3.811 1.00 0.60 C ATOM 629 O LYS A 40 5.316 -5.851 4.282 1.00 0.64 O ATOM 630 CB LYS A 40 2.665 -3.850 4.439 1.00 0.85 C ATOM 631 CG LYS A 40 2.275 -2.410 4.102 1.00 1.33 C ATOM 632 CD LYS A 40 1.423 -1.830 5.234 1.00 1.42 C ATOM 633 CE LYS A 40 0.062 -2.530 5.267 1.00 2.23 C ATOM 634 NZ LYS A 40 -0.641 -1.954 6.448 1.00 2.38 N ATOM 0 H LYS A 40 1.864 -4.266 2.208 1.00 0.55 H new ATOM 0 HA LYS A 40 4.489 -3.700 3.261 1.00 0.65 H new ATOM 0 HB2 LYS A 40 1.776 -4.480 4.471 1.00 0.85 H new ATOM 0 HB3 LYS A 40 3.121 -3.892 5.428 1.00 0.85 H new ATOM 0 HG2 LYS A 40 3.170 -1.804 3.960 1.00 1.33 H new ATOM 0 HG3 LYS A 40 1.719 -2.383 3.165 1.00 1.33 H new ATOM 0 HD2 LYS A 40 1.933 -1.960 6.189 1.00 1.42 H new ATOM 0 HD3 LYS A 40 1.288 -0.758 5.088 1.00 1.42 H new ATOM 0 HE2 LYS A 40 -0.497 -2.349 4.349 1.00 2.23 H new ATOM 0 HE3 LYS A 40 0.176 -3.610 5.364 1.00 2.23 H new ATOM 0 HZ1 LYS A 40 -1.654 -2.184 6.395 1.00 2.38 H new ATOM 0 HZ2 LYS A 40 -0.240 -2.354 7.320 1.00 2.38 H new ATOM 0 HZ3 LYS A 40 -0.521 -0.921 6.454 1.00 2.38 H new ATOM 648 N ALA A 41 3.408 -6.771 3.656 1.00 0.59 N ATOM 649 CA ALA A 41 3.857 -8.140 4.058 1.00 0.64 C ATOM 650 C ALA A 41 5.111 -8.541 3.282 1.00 0.59 C ATOM 651 O ALA A 41 6.061 -9.040 3.857 1.00 0.67 O ATOM 652 CB ALA A 41 2.696 -9.071 3.700 1.00 0.69 C ATOM 0 H ALA A 41 2.466 -6.724 3.267 1.00 0.59 H new ATOM 0 HA ALA A 41 4.107 -8.187 5.118 1.00 0.64 H new ATOM 0 HB1 ALA A 41 2.955 -10.095 3.968 1.00 0.69 H new ATOM 0 HB2 ALA A 41 1.804 -8.767 4.248 1.00 0.69 H new ATOM 0 HB3 ALA A 41 2.501 -9.014 2.629 1.00 0.69 H new ATOM 658 N GLU A 42 5.136 -8.320 1.988 1.00 0.52 N ATOM 659 CA GLU A 42 6.353 -8.685 1.198 1.00 0.59 C ATOM 660 C GLU A 42 7.559 -7.897 1.719 1.00 0.61 C ATOM 661 O GLU A 42 8.600 -8.455 2.006 1.00 0.73 O ATOM 662 CB GLU A 42 6.020 -8.313 -0.248 1.00 0.61 C ATOM 663 CG GLU A 42 5.000 -9.316 -0.797 1.00 0.68 C ATOM 664 CD GLU A 42 4.646 -8.958 -2.241 1.00 1.22 C ATOM 665 OE1 GLU A 42 3.733 -8.172 -2.428 1.00 1.79 O ATOM 666 OE2 GLU A 42 5.290 -9.481 -3.135 1.00 1.90 O ATOM 0 H GLU A 42 4.374 -7.907 1.451 1.00 0.52 H new ATOM 0 HA GLU A 42 6.610 -9.741 1.279 1.00 0.59 H new ATOM 0 HB2 GLU A 42 5.616 -7.302 -0.293 1.00 0.61 H new ATOM 0 HB3 GLU A 42 6.924 -8.323 -0.857 1.00 0.61 H new ATOM 0 HG2 GLU A 42 5.409 -10.325 -0.753 1.00 0.68 H new ATOM 0 HG3 GLU A 42 4.101 -9.309 -0.180 1.00 0.68 H new ATOM 673 N TYR A 43 7.409 -6.607 1.864 1.00 0.56 N ATOM 674 CA TYR A 43 8.528 -5.766 2.394 1.00 0.66 C ATOM 675 C TYR A 43 8.897 -6.214 3.815 1.00 0.73 C ATOM 676 O TYR A 43 10.051 -6.214 4.200 1.00 0.86 O ATOM 677 CB TYR A 43 7.986 -4.335 2.417 1.00 0.69 C ATOM 678 CG TYR A 43 9.063 -3.375 1.977 1.00 0.83 C ATOM 679 CD1 TYR A 43 10.273 -3.303 2.679 1.00 1.42 C ATOM 680 CD2 TYR A 43 8.850 -2.558 0.862 1.00 1.68 C ATOM 681 CE1 TYR A 43 11.269 -2.414 2.263 1.00 1.65 C ATOM 682 CE2 TYR A 43 9.845 -1.669 0.444 1.00 1.98 C ATOM 683 CZ TYR A 43 11.057 -1.594 1.143 1.00 1.59 C ATOM 684 OH TYR A 43 12.040 -0.714 0.721 1.00 2.03 O ATOM 0 H TYR A 43 6.556 -6.095 1.638 1.00 0.56 H new ATOM 0 HA TYR A 43 9.426 -5.851 1.782 1.00 0.66 H new ATOM 0 HB2 TYR A 43 7.121 -4.253 1.758 1.00 0.69 H new ATOM 0 HB3 TYR A 43 7.647 -4.081 3.421 1.00 0.69 H new ATOM 0 HD1 TYR A 43 10.436 -3.933 3.541 1.00 1.42 H new ATOM 0 HD2 TYR A 43 7.916 -2.614 0.323 1.00 1.68 H new ATOM 0 HE1 TYR A 43 12.202 -2.358 2.804 1.00 1.65 H new ATOM 0 HE2 TYR A 43 9.679 -1.040 -0.418 1.00 1.98 H new ATOM 0 HH TYR A 43 11.661 0.186 0.642 1.00 2.03 H new ATOM 694 N LYS A 44 7.909 -6.566 4.600 1.00 0.73 N ATOM 695 CA LYS A 44 8.170 -6.985 6.014 1.00 0.89 C ATOM 696 C LYS A 44 9.093 -8.208 6.057 1.00 0.98 C ATOM 697 O LYS A 44 9.936 -8.324 6.927 1.00 1.13 O ATOM 698 CB LYS A 44 6.791 -7.324 6.605 1.00 0.95 C ATOM 699 CG LYS A 44 6.950 -7.762 8.067 1.00 1.37 C ATOM 700 CD LYS A 44 5.575 -8.058 8.675 1.00 1.45 C ATOM 701 CE LYS A 44 5.100 -9.450 8.236 1.00 2.00 C ATOM 702 NZ LYS A 44 6.075 -10.419 8.828 1.00 2.12 N ATOM 0 H LYS A 44 6.928 -6.582 4.322 1.00 0.73 H new ATOM 0 HA LYS A 44 8.669 -6.199 6.580 1.00 0.89 H new ATOM 0 HB2 LYS A 44 6.135 -6.456 6.544 1.00 0.95 H new ATOM 0 HB3 LYS A 44 6.322 -8.119 6.026 1.00 0.95 H new ATOM 0 HG2 LYS A 44 7.581 -8.649 8.123 1.00 1.37 H new ATOM 0 HG3 LYS A 44 7.449 -6.979 8.638 1.00 1.37 H new ATOM 0 HD2 LYS A 44 5.630 -8.009 9.762 1.00 1.45 H new ATOM 0 HD3 LYS A 44 4.857 -7.302 8.358 1.00 1.45 H new ATOM 0 HE2 LYS A 44 4.088 -9.648 8.590 1.00 2.00 H new ATOM 0 HE3 LYS A 44 5.079 -9.531 7.149 1.00 2.00 H new ATOM 0 HZ1 LYS A 44 5.577 -11.291 9.099 1.00 2.12 H new ATOM 0 HZ2 LYS A 44 6.810 -10.644 8.127 1.00 2.12 H new ATOM 0 HZ3 LYS A 44 6.517 -9.997 9.670 1.00 2.12 H new ATOM 716 N GLU A 45 8.932 -9.123 5.138 1.00 0.96 N ATOM 717 CA GLU A 45 9.791 -10.349 5.134 1.00 1.12 C ATOM 718 C GLU A 45 11.280 -9.985 5.043 1.00 1.23 C ATOM 719 O GLU A 45 12.107 -10.616 5.675 1.00 1.40 O ATOM 720 CB GLU A 45 9.360 -11.139 3.896 1.00 1.12 C ATOM 721 CG GLU A 45 7.953 -11.712 4.110 1.00 1.13 C ATOM 722 CD GLU A 45 7.504 -12.504 2.871 1.00 1.70 C ATOM 723 OE1 GLU A 45 8.192 -12.452 1.862 1.00 2.41 O ATOM 724 OE2 GLU A 45 6.473 -13.153 2.954 1.00 2.07 O ATOM 0 H GLU A 45 8.242 -9.076 4.388 1.00 0.96 H new ATOM 0 HA GLU A 45 9.670 -10.922 6.053 1.00 1.12 H new ATOM 0 HB2 GLU A 45 9.370 -10.492 3.019 1.00 1.12 H new ATOM 0 HB3 GLU A 45 10.066 -11.947 3.704 1.00 1.12 H new ATOM 0 HG2 GLU A 45 7.947 -12.360 4.986 1.00 1.13 H new ATOM 0 HG3 GLU A 45 7.250 -10.903 4.307 1.00 1.13 H new ATOM 731 N LYS A 46 11.637 -8.996 4.256 1.00 1.19 N ATOM 732 CA LYS A 46 13.087 -8.633 4.131 1.00 1.38 C ATOM 733 C LYS A 46 13.670 -8.197 5.484 1.00 1.48 C ATOM 734 O LYS A 46 14.665 -8.734 5.936 1.00 1.64 O ATOM 735 CB LYS A 46 13.130 -7.469 3.137 1.00 1.36 C ATOM 736 CG LYS A 46 12.785 -7.976 1.734 1.00 1.34 C ATOM 737 CD LYS A 46 12.830 -6.807 0.744 1.00 1.84 C ATOM 738 CE LYS A 46 12.486 -7.303 -0.665 1.00 1.81 C ATOM 739 NZ LYS A 46 13.715 -7.995 -1.151 1.00 2.31 N ATOM 0 H LYS A 46 10.996 -8.430 3.701 1.00 1.19 H new ATOM 0 HA LYS A 46 13.680 -9.484 3.797 1.00 1.38 H new ATOM 0 HB2 LYS A 46 12.424 -6.695 3.438 1.00 1.36 H new ATOM 0 HB3 LYS A 46 14.121 -7.015 3.137 1.00 1.36 H new ATOM 0 HG2 LYS A 46 13.490 -8.750 1.432 1.00 1.34 H new ATOM 0 HG3 LYS A 46 11.794 -8.430 1.733 1.00 1.34 H new ATOM 0 HD2 LYS A 46 12.125 -6.034 1.049 1.00 1.84 H new ATOM 0 HD3 LYS A 46 13.821 -6.354 0.748 1.00 1.84 H new ATOM 0 HE2 LYS A 46 11.634 -7.983 -0.645 1.00 1.81 H new ATOM 0 HE3 LYS A 46 12.217 -6.474 -1.319 1.00 1.81 H new ATOM 0 HZ1 LYS A 46 13.876 -7.756 -2.150 1.00 2.31 H new ATOM 0 HZ2 LYS A 46 14.533 -7.688 -0.586 1.00 2.31 H new ATOM 0 HZ3 LYS A 46 13.595 -9.024 -1.056 1.00 2.31 H new ATOM 753 N THR A 47 13.064 -7.233 6.132 1.00 1.46 N ATOM 754 CA THR A 47 13.588 -6.768 7.461 1.00 1.61 C ATOM 755 C THR A 47 12.486 -6.095 8.295 1.00 1.64 C ATOM 756 O THR A 47 12.773 -5.392 9.245 1.00 1.83 O ATOM 757 CB THR A 47 14.692 -5.760 7.127 1.00 1.71 C ATOM 758 OG1 THR A 47 15.637 -6.364 6.256 1.00 2.51 O ATOM 759 CG2 THR A 47 15.392 -5.313 8.413 1.00 1.98 C ATOM 0 H THR A 47 12.230 -6.747 5.802 1.00 1.46 H new ATOM 0 HA THR A 47 13.955 -7.604 8.056 1.00 1.61 H new ATOM 0 HB THR A 47 14.251 -4.891 6.639 1.00 1.71 H new ATOM 0 HG1 THR A 47 15.602 -7.338 6.360 1.00 2.51 H new ATOM 0 HG21 THR A 47 16.176 -4.596 8.170 1.00 1.98 H new ATOM 0 HG22 THR A 47 14.666 -4.845 9.079 1.00 1.98 H new ATOM 0 HG23 THR A 47 15.832 -6.179 8.907 1.00 1.98 H new ATOM 767 N GLY A 48 11.235 -6.290 7.948 1.00 1.53 N ATOM 768 CA GLY A 48 10.131 -5.644 8.720 1.00 1.65 C ATOM 769 C GLY A 48 10.112 -4.133 8.466 1.00 1.57 C ATOM 770 O GLY A 48 9.720 -3.364 9.324 1.00 1.86 O ATOM 0 H GLY A 48 10.934 -6.868 7.164 1.00 1.53 H new ATOM 0 HA2 GLY A 48 9.174 -6.079 8.431 1.00 1.65 H new ATOM 0 HA3 GLY A 48 10.262 -5.838 9.785 1.00 1.65 H new ATOM 774 N GLN A 49 10.532 -3.699 7.302 1.00 1.30 N ATOM 775 CA GLN A 49 10.536 -2.232 7.007 1.00 1.38 C ATOM 776 C GLN A 49 9.155 -1.768 6.521 1.00 1.33 C ATOM 777 O GLN A 49 8.823 -0.608 6.641 1.00 1.59 O ATOM 778 CB GLN A 49 11.567 -2.046 5.893 1.00 1.34 C ATOM 779 CG GLN A 49 12.951 -2.477 6.381 1.00 1.56 C ATOM 780 CD GLN A 49 13.433 -1.525 7.475 1.00 2.10 C ATOM 781 OE1 GLN A 49 13.620 -0.348 7.238 1.00 2.70 O ATOM 782 NE2 GLN A 49 13.649 -1.992 8.673 1.00 2.50 N ATOM 0 H GLN A 49 10.871 -4.295 6.546 1.00 1.30 H new ATOM 0 HA GLN A 49 10.775 -1.648 7.896 1.00 1.38 H new ATOM 0 HB2 GLN A 49 11.281 -2.633 5.020 1.00 1.34 H new ATOM 0 HB3 GLN A 49 11.592 -1.002 5.580 1.00 1.34 H new ATOM 0 HG2 GLN A 49 12.910 -3.496 6.765 1.00 1.56 H new ATOM 0 HG3 GLN A 49 13.656 -2.477 5.550 1.00 1.56 H new ATOM 0 HE21 GLN A 49 13.492 -2.980 8.871 1.00 2.50 H new ATOM 0 HE22 GLN A 49 13.975 -1.369 9.412 1.00 2.50 H new ATOM 791 N GLU A 50 8.363 -2.674 5.978 1.00 1.22 N ATOM 792 CA GLU A 50 6.989 -2.341 5.452 1.00 1.34 C ATOM 793 C GLU A 50 6.946 -0.993 4.695 1.00 1.37 C ATOM 794 O GLU A 50 7.957 -0.361 4.453 1.00 1.68 O ATOM 795 CB GLU A 50 6.066 -2.338 6.682 1.00 1.52 C ATOM 796 CG GLU A 50 6.355 -1.143 7.599 1.00 1.63 C ATOM 797 CD GLU A 50 5.236 -1.015 8.633 1.00 1.95 C ATOM 798 OE1 GLU A 50 4.258 -0.348 8.338 1.00 2.32 O ATOM 799 OE2 GLU A 50 5.375 -1.584 9.703 1.00 2.37 O ATOM 0 H GLU A 50 8.619 -3.656 5.875 1.00 1.22 H new ATOM 0 HA GLU A 50 6.671 -3.075 4.711 1.00 1.34 H new ATOM 0 HB2 GLU A 50 5.026 -2.306 6.358 1.00 1.52 H new ATOM 0 HB3 GLU A 50 6.198 -3.266 7.239 1.00 1.52 H new ATOM 0 HG2 GLU A 50 7.314 -1.278 8.099 1.00 1.63 H new ATOM 0 HG3 GLU A 50 6.428 -0.228 7.011 1.00 1.63 H new ATOM 806 N TYR A 51 5.773 -0.576 4.289 1.00 1.36 N ATOM 807 CA TYR A 51 5.646 0.710 3.527 1.00 1.46 C ATOM 808 C TYR A 51 6.009 1.905 4.420 1.00 1.37 C ATOM 809 O TYR A 51 5.212 2.353 5.222 1.00 1.51 O ATOM 810 CB TYR A 51 4.172 0.761 3.089 1.00 1.76 C ATOM 811 CG TYR A 51 3.814 2.123 2.522 1.00 1.54 C ATOM 812 CD1 TYR A 51 4.604 2.700 1.522 1.00 2.01 C ATOM 813 CD2 TYR A 51 2.688 2.804 3.001 1.00 1.93 C ATOM 814 CE1 TYR A 51 4.267 3.956 1.001 1.00 2.28 C ATOM 815 CE2 TYR A 51 2.351 4.059 2.478 1.00 2.22 C ATOM 816 CZ TYR A 51 3.141 4.634 1.477 1.00 2.18 C ATOM 817 OH TYR A 51 2.810 5.870 0.960 1.00 2.77 O ATOM 0 H TYR A 51 4.895 -1.069 4.451 1.00 1.36 H new ATOM 0 HA TYR A 51 6.322 0.759 2.673 1.00 1.46 H new ATOM 0 HB2 TYR A 51 3.986 -0.008 2.339 1.00 1.76 H new ATOM 0 HB3 TYR A 51 3.529 0.538 3.941 1.00 1.76 H new ATOM 0 HD1 TYR A 51 5.474 2.177 1.152 1.00 2.01 H new ATOM 0 HD2 TYR A 51 2.079 2.361 3.775 1.00 1.93 H new ATOM 0 HE1 TYR A 51 4.878 4.401 0.230 1.00 2.28 H new ATOM 0 HE2 TYR A 51 1.482 4.582 2.847 1.00 2.22 H new ATOM 0 HH TYR A 51 2.000 6.202 1.400 1.00 2.77 H new ATOM 827 N LYS A 52 7.192 2.438 4.262 1.00 1.79 N ATOM 828 CA LYS A 52 7.593 3.625 5.075 1.00 1.97 C ATOM 829 C LYS A 52 6.785 4.848 4.615 1.00 1.79 C ATOM 830 O LYS A 52 6.248 4.844 3.524 1.00 1.93 O ATOM 831 CB LYS A 52 9.089 3.809 4.815 1.00 2.70 C ATOM 832 CG LYS A 52 9.867 2.757 5.610 1.00 3.42 C ATOM 833 CD LYS A 52 9.939 3.175 7.084 1.00 3.91 C ATOM 834 CE LYS A 52 11.329 2.860 7.645 1.00 4.50 C ATOM 835 NZ LYS A 52 11.241 1.450 8.114 1.00 5.01 N ATOM 0 H LYS A 52 7.898 2.103 3.606 1.00 1.79 H new ATOM 0 HA LYS A 52 7.400 3.497 6.140 1.00 1.97 H new ATOM 0 HB2 LYS A 52 9.301 3.709 3.751 1.00 2.70 H new ATOM 0 HB3 LYS A 52 9.402 4.811 5.110 1.00 2.70 H new ATOM 0 HG2 LYS A 52 9.381 1.786 5.520 1.00 3.42 H new ATOM 0 HG3 LYS A 52 10.872 2.649 5.203 1.00 3.42 H new ATOM 0 HD2 LYS A 52 9.731 4.241 7.180 1.00 3.91 H new ATOM 0 HD3 LYS A 52 9.177 2.648 7.659 1.00 3.91 H new ATOM 0 HE2 LYS A 52 12.099 2.975 6.882 1.00 4.50 H new ATOM 0 HE3 LYS A 52 11.587 3.533 8.463 1.00 4.50 H new ATOM 0 HZ1 LYS A 52 11.169 1.433 9.151 1.00 5.01 H new ATOM 0 HZ2 LYS A 52 10.400 0.999 7.701 1.00 5.01 H new ATOM 0 HZ3 LYS A 52 12.093 0.932 7.817 1.00 5.01 H new ATOM 849 N PRO A 53 6.702 5.858 5.455 1.00 2.16 N ATOM 850 CA PRO A 53 5.925 7.068 5.088 1.00 2.66 C ATOM 851 C PRO A 53 6.651 7.886 4.024 1.00 2.84 C ATOM 852 O PRO A 53 6.151 8.056 2.925 1.00 3.45 O ATOM 853 CB PRO A 53 5.800 7.834 6.397 1.00 3.38 C ATOM 854 CG PRO A 53 6.956 7.380 7.232 1.00 3.44 C ATOM 855 CD PRO A 53 7.303 5.977 6.794 1.00 2.72 C ATOM 0 HA PRO A 53 4.954 6.831 4.654 1.00 2.66 H new ATOM 0 HB2 PRO A 53 5.836 8.910 6.228 1.00 3.38 H new ATOM 0 HB3 PRO A 53 4.851 7.620 6.889 1.00 3.38 H new ATOM 0 HG2 PRO A 53 7.809 8.045 7.101 1.00 3.44 H new ATOM 0 HG3 PRO A 53 6.696 7.399 8.290 1.00 3.44 H new ATOM 0 HD2 PRO A 53 8.382 5.825 6.761 1.00 2.72 H new ATOM 0 HD3 PRO A 53 6.897 5.234 7.480 1.00 2.72 H new ATOM 863 N GLY A 54 7.835 8.365 4.316 1.00 2.67 N ATOM 864 CA GLY A 54 8.590 9.134 3.288 1.00 2.91 C ATOM 865 C GLY A 54 9.231 8.180 2.274 1.00 2.78 C ATOM 866 O GLY A 54 9.908 8.613 1.362 1.00 3.07 O ATOM 0 H GLY A 54 8.305 8.257 5.215 1.00 2.67 H new ATOM 0 HA2 GLY A 54 7.920 9.824 2.775 1.00 2.91 H new ATOM 0 HA3 GLY A 54 9.361 9.737 3.768 1.00 2.91 H new ATOM 870 N ASN A 55 9.025 6.882 2.416 1.00 2.55 N ATOM 871 CA ASN A 55 9.623 5.904 1.450 1.00 2.74 C ATOM 872 C ASN A 55 11.128 6.178 1.228 1.00 2.67 C ATOM 873 O ASN A 55 11.574 6.245 0.100 1.00 2.81 O ATOM 874 CB ASN A 55 8.836 6.119 0.154 1.00 3.37 C ATOM 875 CG ASN A 55 7.658 5.141 0.092 1.00 3.63 C ATOM 876 OD1 ASN A 55 7.041 4.963 -1.044 1.00 3.80 O flip ATOM 877 ND2 ASN A 55 7.293 4.535 1.082 1.00 4.09 N flip ATOM 0 H ASN A 55 8.468 6.464 3.161 1.00 2.55 H new ATOM 0 HA ASN A 55 9.559 4.879 1.815 1.00 2.74 H new ATOM 0 HB2 ASN A 55 8.471 7.145 0.106 1.00 3.37 H new ATOM 0 HB3 ASN A 55 9.488 5.972 -0.707 1.00 3.37 H new ATOM 0 HD21 ASN A 55 7.774 4.673 1.971 1.00 4.09 H new ATOM 0 HD22 ASN A 55 6.506 3.889 1.023 1.00 4.09 H new ATOM 884 N PRO A 56 11.870 6.328 2.309 1.00 2.84 N ATOM 885 CA PRO A 56 13.327 6.594 2.188 1.00 3.03 C ATOM 886 C PRO A 56 14.059 5.347 1.670 1.00 3.34 C ATOM 887 O PRO A 56 13.632 4.238 1.925 1.00 4.10 O ATOM 888 CB PRO A 56 13.758 6.925 3.616 1.00 3.64 C ATOM 889 CG PRO A 56 12.732 6.282 4.491 1.00 3.89 C ATOM 890 CD PRO A 56 11.442 6.267 3.717 1.00 3.29 C ATOM 0 HA PRO A 56 13.557 7.395 1.486 1.00 3.03 H new ATOM 0 HB2 PRO A 56 14.755 6.537 3.827 1.00 3.64 H new ATOM 0 HB3 PRO A 56 13.794 8.002 3.777 1.00 3.64 H new ATOM 0 HG2 PRO A 56 13.033 5.269 4.758 1.00 3.89 H new ATOM 0 HG3 PRO A 56 12.617 6.837 5.422 1.00 3.89 H new ATOM 0 HD2 PRO A 56 10.865 5.365 3.920 1.00 3.29 H new ATOM 0 HD3 PRO A 56 10.810 7.115 3.979 1.00 3.29 H new ATOM 898 N PRO A 57 15.147 5.557 0.958 1.00 3.04 N ATOM 899 CA PRO A 57 15.919 4.413 0.419 1.00 3.64 C ATOM 900 C PRO A 57 16.635 3.673 1.553 1.00 4.29 C ATOM 901 O PRO A 57 17.006 4.323 2.517 1.00 4.82 O ATOM 902 CB PRO A 57 16.924 5.064 -0.526 1.00 3.43 C ATOM 903 CG PRO A 57 17.075 6.461 -0.024 1.00 2.93 C ATOM 904 CD PRO A 57 15.754 6.846 0.588 1.00 2.55 C ATOM 905 OXT PRO A 57 16.797 2.469 1.438 1.00 4.61 O ATOM 0 HA PRO A 57 15.294 3.674 -0.082 1.00 3.64 H new ATOM 0 HB2 PRO A 57 17.877 4.535 -0.514 1.00 3.43 H new ATOM 0 HB3 PRO A 57 16.565 5.051 -1.555 1.00 3.43 H new ATOM 0 HG2 PRO A 57 17.876 6.523 0.713 1.00 2.93 H new ATOM 0 HG3 PRO A 57 17.337 7.138 -0.837 1.00 2.93 H new ATOM 0 HD2 PRO A 57 15.889 7.489 1.458 1.00 2.55 H new ATOM 0 HD3 PRO A 57 15.130 7.393 -0.119 1.00 2.55 H new TER 913 PRO A 57