USER MOD reduce.3.24.130724 H: found=0, std=0, add=402, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 401 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 45 THR OG1 : rot 166:sc= 1.52 USER MOD Set 1.2: A 47 HIS : no HD1:sc= -0.593! K(o=0.93!,f=-3.7) USER MOD Set 2.1: A 25 THR OG1 : rot -81:sc= 1.88 USER MOD Set 2.2: A 27 LYS NZ :NH3+ -128:sc= 1.31 (180deg=-3.69!) USER MOD Set 2.3: A 29 THR OG1 : rot 73:sc= 2.22 USER MOD Set 3.1: A 7 LYS NZ :NH3+ 166:sc= 2.75 (180deg=1.43) USER MOD Set 3.2: A 39 ASN : amide:sc= 2.1 K(o=5.6,f=-9!) USER MOD Set 3.3: A 42 ASN : amide:sc= 0.741 K(o=5.6,f=-5.8!) USER MOD Set 4.1: A 4 SER OG : rot 74:sc= 0.899 USER MOD Set 4.2: A 23 SER OG : rot -178:sc= 1.03 USER MOD Single : A 1 SER N :NH3+ -128:sc= 0.703 (180deg=0.0886) USER MOD Single : A 1 SER OG : rot 180:sc= 0.263 USER MOD Single : A 8 LYS NZ :NH3+ 173:sc= 2.26 (180deg=2.08) USER MOD Single : A 13 LYS NZ :NH3+ 162:sc= 1.25 (180deg=1.13) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 140:sc= 1.26 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= 2.32 K(o=2.3,f=-6.3!) USER MOD Single : A 48 GLN : amide:sc= 0.796 K(o=0.8,f=-4.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -13.504 2.053 3.270 1.00 2.78 N ATOM 2 CA SER A 1 -12.930 0.796 2.773 1.00 1.77 C ATOM 3 C SER A 1 -11.441 0.817 3.097 1.00 1.24 C ATOM 4 O SER A 1 -10.955 1.867 3.523 1.00 1.25 O ATOM 5 CB SER A 1 -13.198 0.735 1.265 1.00 2.00 C ATOM 6 OG SER A 1 -13.164 2.072 0.792 1.00 3.32 O ATOM 0 H1 SER A 1 -14.327 1.845 3.871 1.00 2.78 H new ATOM 0 H2 SER A 1 -12.790 2.565 3.827 1.00 2.78 H new ATOM 0 H3 SER A 1 -13.802 2.641 2.465 1.00 2.78 H new ATOM 0 HA SER A 1 -13.369 -0.089 3.234 1.00 1.77 H new ATOM 0 HB2 SER A 1 -12.446 0.127 0.762 1.00 2.00 H new ATOM 0 HB3 SER A 1 -14.166 0.277 1.062 1.00 2.00 H new ATOM 0 HG SER A 1 -13.330 2.082 -0.174 1.00 3.32 H new ATOM 14 N ILE A 2 -10.735 -0.304 2.891 1.00 1.00 N ATOM 15 CA ILE A 2 -9.294 -0.393 3.122 1.00 0.96 C ATOM 16 C ILE A 2 -8.551 0.748 2.429 1.00 0.80 C ATOM 17 O ILE A 2 -7.525 1.209 2.907 1.00 1.04 O ATOM 18 CB ILE A 2 -8.718 -1.763 2.706 1.00 1.02 C ATOM 19 CG1 ILE A 2 -8.581 -2.013 1.190 1.00 1.05 C ATOM 20 CG2 ILE A 2 -9.444 -2.924 3.396 1.00 1.17 C ATOM 21 CD1 ILE A 2 -9.893 -2.096 0.404 1.00 2.05 C ATOM 0 H ILE A 2 -11.152 -1.174 2.559 1.00 1.00 H new ATOM 0 HA ILE A 2 -9.140 -0.295 4.197 1.00 0.96 H new ATOM 0 HB ILE A 2 -7.689 -1.720 3.063 1.00 1.02 H new ATOM 0 HG12 ILE A 2 -7.974 -1.214 0.763 1.00 1.05 H new ATOM 0 HG13 ILE A 2 -8.032 -2.943 1.043 1.00 1.05 H new ATOM 0 HG21 ILE A 2 -9.006 -3.869 3.075 1.00 1.17 H new ATOM 0 HG22 ILE A 2 -9.342 -2.826 4.477 1.00 1.17 H new ATOM 0 HG23 ILE A 2 -10.500 -2.903 3.128 1.00 1.17 H new ATOM 0 HD11 ILE A 2 -9.676 -2.274 -0.649 1.00 2.05 H new ATOM 0 HD12 ILE A 2 -10.499 -2.915 0.793 1.00 2.05 H new ATOM 0 HD13 ILE A 2 -10.440 -1.159 0.508 1.00 2.05 H new ATOM 33 N CYS A 3 -9.107 1.230 1.318 1.00 0.68 N ATOM 34 CA CYS A 3 -8.607 2.354 0.543 1.00 0.77 C ATOM 35 C CYS A 3 -8.209 3.533 1.431 1.00 0.89 C ATOM 36 O CYS A 3 -7.289 4.264 1.085 1.00 1.11 O ATOM 37 CB CYS A 3 -9.683 2.787 -0.461 1.00 0.89 C ATOM 38 SG CYS A 3 -10.203 1.474 -1.587 1.00 1.34 S ATOM 0 H CYS A 3 -9.955 0.827 0.920 1.00 0.68 H new ATOM 0 HA CYS A 3 -7.708 2.033 0.017 1.00 0.77 H new ATOM 0 HB2 CYS A 3 -10.553 3.148 0.087 1.00 0.89 H new ATOM 0 HB3 CYS A 3 -9.304 3.625 -1.046 1.00 0.89 H new ATOM 43 N SER A 4 -8.900 3.743 2.558 1.00 0.97 N ATOM 44 CA SER A 4 -8.663 4.898 3.405 1.00 1.25 C ATOM 45 C SER A 4 -7.718 4.587 4.579 1.00 0.89 C ATOM 46 O SER A 4 -7.516 5.450 5.431 1.00 0.89 O ATOM 47 CB SER A 4 -10.022 5.446 3.853 1.00 1.94 C ATOM 48 OG SER A 4 -10.350 6.576 3.062 1.00 2.69 O ATOM 0 H SER A 4 -9.631 3.118 2.898 1.00 0.97 H new ATOM 0 HA SER A 4 -8.139 5.667 2.838 1.00 1.25 H new ATOM 0 HB2 SER A 4 -10.789 4.679 3.749 1.00 1.94 H new ATOM 0 HB3 SER A 4 -9.987 5.722 4.907 1.00 1.94 H new ATOM 0 HG SER A 4 -10.612 6.282 2.165 1.00 2.69 H new ATOM 54 N GLU A 5 -7.108 3.398 4.638 1.00 0.91 N ATOM 55 CA GLU A 5 -6.077 3.120 5.628 1.00 0.83 C ATOM 56 C GLU A 5 -4.871 4.036 5.371 1.00 1.13 C ATOM 57 O GLU A 5 -4.351 4.017 4.250 1.00 1.39 O ATOM 58 CB GLU A 5 -5.595 1.674 5.500 1.00 0.98 C ATOM 59 CG GLU A 5 -6.628 0.611 5.900 1.00 1.10 C ATOM 60 CD GLU A 5 -6.398 0.105 7.318 1.00 2.09 C ATOM 61 OE1 GLU A 5 -5.265 -0.371 7.565 1.00 2.94 O ATOM 62 OE2 GLU A 5 -7.350 0.189 8.118 1.00 3.29 O ATOM 0 H GLU A 5 -7.314 2.619 4.012 1.00 0.91 H new ATOM 0 HA GLU A 5 -6.495 3.289 6.620 1.00 0.83 H new ATOM 0 HB2 GLU A 5 -5.294 1.497 4.468 1.00 0.98 H new ATOM 0 HB3 GLU A 5 -4.706 1.547 6.118 1.00 0.98 H new ATOM 0 HG2 GLU A 5 -7.631 1.031 5.822 1.00 1.10 H new ATOM 0 HG3 GLU A 5 -6.578 -0.225 5.203 1.00 1.10 H new ATOM 69 N PRO A 6 -4.384 4.777 6.380 1.00 1.38 N ATOM 70 CA PRO A 6 -3.133 5.509 6.286 1.00 1.76 C ATOM 71 C PRO A 6 -2.002 4.481 6.295 1.00 1.88 C ATOM 72 O PRO A 6 -2.140 3.421 6.911 1.00 2.08 O ATOM 73 CB PRO A 6 -3.107 6.400 7.528 1.00 2.04 C ATOM 74 CG PRO A 6 -3.839 5.555 8.573 1.00 1.96 C ATOM 75 CD PRO A 6 -4.857 4.753 7.755 1.00 1.44 C ATOM 0 HA PRO A 6 -3.027 6.114 5.386 1.00 1.76 H new ATOM 0 HB2 PRO A 6 -2.088 6.631 7.838 1.00 2.04 H new ATOM 0 HB3 PRO A 6 -3.610 7.351 7.353 1.00 2.04 H new ATOM 0 HG2 PRO A 6 -3.152 4.900 9.108 1.00 1.96 H new ATOM 0 HG3 PRO A 6 -4.330 6.180 9.319 1.00 1.96 H new ATOM 0 HD2 PRO A 6 -4.932 3.730 8.123 1.00 1.44 H new ATOM 0 HD3 PRO A 6 -5.851 5.193 7.832 1.00 1.44 H new ATOM 83 N LYS A 7 -0.903 4.722 5.572 1.00 1.74 N ATOM 84 CA LYS A 7 -0.003 3.621 5.322 1.00 1.47 C ATOM 85 C LYS A 7 0.839 3.279 6.547 1.00 1.22 C ATOM 86 O LYS A 7 1.468 4.136 7.162 1.00 1.17 O ATOM 87 CB LYS A 7 0.850 3.853 4.080 1.00 1.25 C ATOM 88 CG LYS A 7 1.461 2.543 3.563 1.00 2.27 C ATOM 89 CD LYS A 7 0.445 1.632 2.844 1.00 4.99 C ATOM 90 CE LYS A 7 -0.255 0.500 3.620 1.00 7.07 C ATOM 91 NZ LYS A 7 0.583 -0.672 3.947 1.00 8.43 N ATOM 0 H LYS A 7 -0.635 5.622 5.174 1.00 1.74 H new ATOM 0 HA LYS A 7 -0.621 2.747 5.117 1.00 1.47 H new ATOM 0 HB2 LYS A 7 0.240 4.305 3.298 1.00 1.25 H new ATOM 0 HB3 LYS A 7 1.646 4.560 4.311 1.00 1.25 H new ATOM 0 HG2 LYS A 7 2.276 2.777 2.878 1.00 2.27 H new ATOM 0 HG3 LYS A 7 1.896 1.998 4.401 1.00 2.27 H new ATOM 0 HD2 LYS A 7 -0.334 2.275 2.434 1.00 4.99 H new ATOM 0 HD3 LYS A 7 0.960 1.176 1.998 1.00 4.99 H new ATOM 0 HE2 LYS A 7 -0.648 0.912 4.549 1.00 7.07 H new ATOM 0 HE3 LYS A 7 -1.110 0.160 3.036 1.00 7.07 H new ATOM 0 HZ1 LYS A 7 0.100 -1.256 4.659 1.00 8.43 H new ATOM 0 HZ2 LYS A 7 0.743 -1.235 3.087 1.00 8.43 H new ATOM 0 HZ3 LYS A 7 1.497 -0.351 4.325 1.00 8.43 H new ATOM 105 N LYS A 8 0.879 1.981 6.833 1.00 1.54 N ATOM 106 CA LYS A 8 1.757 1.329 7.781 1.00 1.29 C ATOM 107 C LYS A 8 2.674 0.400 6.985 1.00 1.13 C ATOM 108 O LYS A 8 2.255 -0.128 5.950 1.00 1.32 O ATOM 109 CB LYS A 8 0.899 0.564 8.800 1.00 1.48 C ATOM 110 CG LYS A 8 -0.076 -0.440 8.162 1.00 1.63 C ATOM 111 CD LYS A 8 0.201 -1.891 8.569 1.00 2.47 C ATOM 112 CE LYS A 8 -0.336 -2.203 9.973 1.00 4.07 C ATOM 113 NZ LYS A 8 -0.301 -3.653 10.246 1.00 5.56 N ATOM 0 H LYS A 8 0.254 1.318 6.374 1.00 1.54 H new ATOM 0 HA LYS A 8 2.370 2.039 8.336 1.00 1.29 H new ATOM 0 HB2 LYS A 8 1.556 0.031 9.487 1.00 1.48 H new ATOM 0 HB3 LYS A 8 0.331 1.281 9.393 1.00 1.48 H new ATOM 0 HG2 LYS A 8 -1.095 -0.178 8.446 1.00 1.63 H new ATOM 0 HG3 LYS A 8 -0.016 -0.356 7.077 1.00 1.63 H new ATOM 0 HD2 LYS A 8 -0.259 -2.565 7.846 1.00 2.47 H new ATOM 0 HD3 LYS A 8 1.275 -2.078 8.541 1.00 2.47 H new ATOM 0 HE2 LYS A 8 0.259 -1.675 10.719 1.00 4.07 H new ATOM 0 HE3 LYS A 8 -1.359 -1.837 10.064 1.00 4.07 H new ATOM 0 HZ1 LYS A 8 -0.556 -3.825 11.239 1.00 5.56 H new ATOM 0 HZ2 LYS A 8 -0.978 -4.140 9.625 1.00 5.56 H new ATOM 0 HZ3 LYS A 8 0.657 -4.017 10.066 1.00 5.56 H new ATOM 127 N VAL A 9 3.909 0.205 7.451 1.00 1.08 N ATOM 128 CA VAL A 9 4.814 -0.788 6.888 1.00 1.16 C ATOM 129 C VAL A 9 4.418 -2.140 7.493 1.00 1.44 C ATOM 130 O VAL A 9 3.559 -2.824 6.940 1.00 2.22 O ATOM 131 CB VAL A 9 6.279 -0.368 7.134 1.00 1.18 C ATOM 132 CG1 VAL A 9 7.260 -1.378 6.526 1.00 1.37 C ATOM 133 CG2 VAL A 9 6.557 1.003 6.501 1.00 1.19 C ATOM 0 H VAL A 9 4.306 0.732 8.229 1.00 1.08 H new ATOM 0 HA VAL A 9 4.734 -0.871 5.804 1.00 1.16 H new ATOM 0 HB VAL A 9 6.422 -0.326 8.214 1.00 1.18 H new ATOM 0 HG11 VAL A 9 8.283 -1.052 6.717 1.00 1.37 H new ATOM 0 HG12 VAL A 9 7.101 -2.357 6.978 1.00 1.37 H new ATOM 0 HG13 VAL A 9 7.095 -1.443 5.451 1.00 1.37 H new ATOM 0 HG21 VAL A 9 7.594 1.284 6.684 1.00 1.19 H new ATOM 0 HG22 VAL A 9 6.379 0.951 5.427 1.00 1.19 H new ATOM 0 HG23 VAL A 9 5.896 1.748 6.943 1.00 1.19 H new ATOM 143 N GLY A 10 4.972 -2.478 8.665 1.00 1.33 N ATOM 144 CA GLY A 10 4.639 -3.700 9.386 1.00 1.76 C ATOM 145 C GLY A 10 5.848 -4.316 10.091 1.00 1.81 C ATOM 146 O GLY A 10 6.147 -5.490 9.903 1.00 3.48 O ATOM 0 H GLY A 10 5.669 -1.902 9.138 1.00 1.33 H new ATOM 0 HA2 GLY A 10 3.865 -3.483 10.123 1.00 1.76 H new ATOM 0 HA3 GLY A 10 4.221 -4.426 8.689 1.00 1.76 H new ATOM 150 N ARG A 11 6.510 -3.513 10.932 1.00 1.24 N ATOM 151 CA ARG A 11 7.762 -3.819 11.630 1.00 1.42 C ATOM 152 C ARG A 11 8.753 -4.640 10.789 1.00 1.22 C ATOM 153 O ARG A 11 9.317 -5.623 11.266 1.00 1.41 O ATOM 154 CB ARG A 11 7.509 -4.414 13.030 1.00 2.06 C ATOM 155 CG ARG A 11 6.840 -5.801 13.053 1.00 2.73 C ATOM 156 CD ARG A 11 5.336 -5.733 13.356 1.00 3.27 C ATOM 157 NE ARG A 11 5.067 -5.335 14.750 1.00 3.74 N ATOM 158 CZ ARG A 11 5.145 -6.143 15.822 1.00 4.38 C ATOM 159 NH1 ARG A 11 5.530 -7.415 15.673 1.00 4.78 N ATOM 160 NH2 ARG A 11 4.839 -5.675 17.038 1.00 5.29 N ATOM 0 H ARG A 11 6.166 -2.579 11.156 1.00 1.24 H new ATOM 0 HA ARG A 11 8.264 -2.864 11.785 1.00 1.42 H new ATOM 0 HB2 ARG A 11 8.462 -4.482 13.554 1.00 2.06 H new ATOM 0 HB3 ARG A 11 6.885 -3.720 13.593 1.00 2.06 H new ATOM 0 HG2 ARG A 11 6.990 -6.287 12.089 1.00 2.73 H new ATOM 0 HG3 ARG A 11 7.329 -6.423 13.803 1.00 2.73 H new ATOM 0 HD2 ARG A 11 4.862 -5.022 12.679 1.00 3.27 H new ATOM 0 HD3 ARG A 11 4.884 -6.706 13.164 1.00 3.27 H new ATOM 0 HE ARG A 11 4.799 -4.365 14.915 1.00 3.74 H new ATOM 0 HH11 ARG A 11 5.764 -7.772 14.747 1.00 4.78 H new ATOM 0 HH12 ARG A 11 5.589 -8.028 16.486 1.00 4.78 H new ATOM 0 HH21 ARG A 11 4.546 -4.705 17.152 1.00 5.29 H new ATOM 0 HH22 ARG A 11 4.898 -6.289 17.851 1.00 5.29 H new ATOM 174 N CYS A 12 8.973 -4.224 9.539 1.00 1.46 N ATOM 175 CA CYS A 12 9.800 -4.954 8.589 1.00 1.40 C ATOM 176 C CYS A 12 11.220 -4.404 8.553 1.00 1.26 C ATOM 177 O CYS A 12 11.476 -3.284 8.989 1.00 2.16 O ATOM 178 CB CYS A 12 9.182 -4.848 7.194 1.00 2.52 C ATOM 179 SG CYS A 12 7.627 -5.726 6.978 1.00 3.72 S ATOM 0 H CYS A 12 8.577 -3.364 9.160 1.00 1.46 H new ATOM 0 HA CYS A 12 9.845 -5.996 8.906 1.00 1.40 H new ATOM 0 HB2 CYS A 12 9.021 -3.795 6.964 1.00 2.52 H new ATOM 0 HB3 CYS A 12 9.899 -5.227 6.466 1.00 2.52 H new ATOM 184 N LYS A 13 12.132 -5.191 7.974 1.00 1.18 N ATOM 185 CA LYS A 13 13.495 -4.789 7.664 1.00 1.78 C ATOM 186 C LYS A 13 13.851 -5.388 6.298 1.00 1.81 C ATOM 187 O LYS A 13 14.798 -6.171 6.184 1.00 2.78 O ATOM 188 CB LYS A 13 14.435 -5.275 8.779 1.00 2.35 C ATOM 189 CG LYS A 13 15.839 -4.659 8.647 1.00 3.27 C ATOM 190 CD LYS A 13 16.928 -5.482 9.354 1.00 4.68 C ATOM 191 CE LYS A 13 17.086 -6.923 8.834 1.00 6.01 C ATOM 192 NZ LYS A 13 17.088 -7.010 7.357 1.00 6.70 N ATOM 0 H LYS A 13 11.930 -6.153 7.702 1.00 1.18 H new ATOM 0 HA LYS A 13 13.598 -3.705 7.611 1.00 1.78 H new ATOM 0 HB2 LYS A 13 14.013 -5.015 9.750 1.00 2.35 H new ATOM 0 HB3 LYS A 13 14.510 -6.362 8.744 1.00 2.35 H new ATOM 0 HG2 LYS A 13 16.091 -4.566 7.590 1.00 3.27 H new ATOM 0 HG3 LYS A 13 15.827 -3.651 9.062 1.00 3.27 H new ATOM 0 HD2 LYS A 13 17.882 -4.965 9.247 1.00 4.68 H new ATOM 0 HD3 LYS A 13 16.703 -5.518 10.420 1.00 4.68 H new ATOM 0 HE2 LYS A 13 18.016 -7.341 9.218 1.00 6.01 H new ATOM 0 HE3 LYS A 13 16.275 -7.536 9.227 1.00 6.01 H new ATOM 0 HZ1 LYS A 13 17.493 -7.922 7.064 1.00 6.70 H new ATOM 0 HZ2 LYS A 13 16.113 -6.934 7.003 1.00 6.70 H new ATOM 0 HZ3 LYS A 13 17.660 -6.235 6.964 1.00 6.70 H new ATOM 206 N GLY A 14 13.074 -5.033 5.273 1.00 1.23 N ATOM 207 CA GLY A 14 13.221 -5.511 3.908 1.00 1.23 C ATOM 208 C GLY A 14 12.675 -4.444 2.964 1.00 0.98 C ATOM 209 O GLY A 14 12.087 -3.466 3.426 1.00 1.24 O ATOM 0 H GLY A 14 12.298 -4.380 5.381 1.00 1.23 H new ATOM 0 HA2 GLY A 14 14.269 -5.712 3.687 1.00 1.23 H new ATOM 0 HA3 GLY A 14 12.681 -6.448 3.774 1.00 1.23 H new ATOM 213 N TYR A 15 12.872 -4.628 1.657 1.00 0.84 N ATOM 214 CA TYR A 15 12.483 -3.687 0.619 1.00 0.71 C ATOM 215 C TYR A 15 11.614 -4.423 -0.399 1.00 0.64 C ATOM 216 O TYR A 15 12.132 -5.166 -1.228 1.00 0.83 O ATOM 217 CB TYR A 15 13.743 -3.096 -0.029 1.00 0.85 C ATOM 218 CG TYR A 15 13.457 -2.028 -1.069 1.00 0.86 C ATOM 219 CD1 TYR A 15 13.345 -0.680 -0.679 1.00 0.87 C ATOM 220 CD2 TYR A 15 13.287 -2.378 -2.422 1.00 0.97 C ATOM 221 CE1 TYR A 15 13.057 0.308 -1.635 1.00 0.95 C ATOM 222 CE2 TYR A 15 12.971 -1.392 -3.373 1.00 1.08 C ATOM 223 CZ TYR A 15 12.854 -0.049 -2.978 1.00 1.05 C ATOM 224 OH TYR A 15 12.534 0.912 -3.889 1.00 1.21 O ATOM 0 H TYR A 15 13.322 -5.465 1.286 1.00 0.84 H new ATOM 0 HA TYR A 15 11.906 -2.861 1.035 1.00 0.71 H new ATOM 0 HB2 TYR A 15 14.375 -2.670 0.750 1.00 0.85 H new ATOM 0 HB3 TYR A 15 14.311 -3.901 -0.496 1.00 0.85 H new ATOM 0 HD1 TYR A 15 13.481 -0.405 0.357 1.00 0.87 H new ATOM 0 HD2 TYR A 15 13.400 -3.407 -2.730 1.00 0.97 H new ATOM 0 HE1 TYR A 15 12.992 1.344 -1.337 1.00 0.95 H new ATOM 0 HE2 TYR A 15 12.818 -1.667 -4.406 1.00 1.08 H new ATOM 0 HH TYR A 15 12.428 0.502 -4.773 1.00 1.21 H new ATOM 234 N PHE A 16 10.297 -4.218 -0.325 1.00 0.55 N ATOM 235 CA PHE A 16 9.333 -4.736 -1.287 1.00 0.55 C ATOM 236 C PHE A 16 8.429 -3.565 -1.663 1.00 0.39 C ATOM 237 O PHE A 16 7.621 -3.165 -0.822 1.00 0.42 O ATOM 238 CB PHE A 16 8.505 -5.884 -0.684 1.00 0.72 C ATOM 239 CG PHE A 16 9.315 -7.092 -0.246 1.00 0.87 C ATOM 240 CD1 PHE A 16 10.042 -7.053 0.958 1.00 1.14 C ATOM 241 CD2 PHE A 16 9.328 -8.264 -1.026 1.00 0.85 C ATOM 242 CE1 PHE A 16 10.742 -8.186 1.403 1.00 1.25 C ATOM 243 CE2 PHE A 16 10.049 -9.391 -0.593 1.00 0.99 C ATOM 244 CZ PHE A 16 10.750 -9.354 0.626 1.00 1.13 C ATOM 0 H PHE A 16 9.866 -3.675 0.423 1.00 0.55 H new ATOM 0 HA PHE A 16 9.841 -5.144 -2.161 1.00 0.55 H new ATOM 0 HB2 PHE A 16 7.954 -5.503 0.176 1.00 0.72 H new ATOM 0 HB3 PHE A 16 7.767 -6.206 -1.419 1.00 0.72 H new ATOM 0 HD1 PHE A 16 10.062 -6.146 1.544 1.00 1.14 H new ATOM 0 HD2 PHE A 16 8.784 -8.298 -1.958 1.00 0.85 H new ATOM 0 HE1 PHE A 16 11.274 -8.158 2.343 1.00 1.25 H new ATOM 0 HE2 PHE A 16 10.065 -10.286 -1.197 1.00 0.99 H new ATOM 0 HZ PHE A 16 11.294 -10.224 0.963 1.00 1.13 H new ATOM 254 N PRO A 17 8.573 -2.968 -2.855 1.00 0.40 N ATOM 255 CA PRO A 17 7.732 -1.859 -3.264 1.00 0.39 C ATOM 256 C PRO A 17 6.319 -2.385 -3.533 1.00 0.39 C ATOM 257 O PRO A 17 6.151 -3.400 -4.205 1.00 0.52 O ATOM 258 CB PRO A 17 8.396 -1.281 -4.515 1.00 0.52 C ATOM 259 CG PRO A 17 9.111 -2.486 -5.125 1.00 0.64 C ATOM 260 CD PRO A 17 9.513 -3.323 -3.908 1.00 0.58 C ATOM 0 HA PRO A 17 7.635 -1.082 -2.506 1.00 0.39 H new ATOM 0 HB2 PRO A 17 7.662 -0.860 -5.201 1.00 0.52 H new ATOM 0 HB3 PRO A 17 9.095 -0.482 -4.266 1.00 0.52 H new ATOM 0 HG2 PRO A 17 8.456 -3.043 -5.796 1.00 0.64 H new ATOM 0 HG3 PRO A 17 9.981 -2.183 -5.708 1.00 0.64 H new ATOM 0 HD2 PRO A 17 9.464 -4.388 -4.133 1.00 0.58 H new ATOM 0 HD3 PRO A 17 10.538 -3.107 -3.606 1.00 0.58 H new ATOM 268 N ARG A 18 5.311 -1.710 -2.986 1.00 0.32 N ATOM 269 CA ARG A 18 3.898 -1.981 -3.193 1.00 0.33 C ATOM 270 C ARG A 18 3.198 -0.633 -3.387 1.00 0.36 C ATOM 271 O ARG A 18 3.846 0.408 -3.324 1.00 0.40 O ATOM 272 CB ARG A 18 3.349 -2.730 -1.969 1.00 0.40 C ATOM 273 CG ARG A 18 3.837 -4.177 -1.851 1.00 0.49 C ATOM 274 CD ARG A 18 3.150 -4.973 -2.958 1.00 0.50 C ATOM 275 NE ARG A 18 3.060 -6.407 -2.695 1.00 1.23 N ATOM 276 CZ ARG A 18 1.966 -6.971 -2.165 1.00 2.51 C ATOM 277 NH1 ARG A 18 1.216 -6.228 -1.351 1.00 3.51 N ATOM 278 NH2 ARG A 18 1.605 -8.218 -2.468 1.00 3.53 N ATOM 0 H ARG A 18 5.469 -0.923 -2.357 1.00 0.32 H new ATOM 0 HA ARG A 18 3.728 -2.606 -4.070 1.00 0.33 H new ATOM 0 HB2 ARG A 18 3.633 -2.188 -1.067 1.00 0.40 H new ATOM 0 HB3 ARG A 18 2.260 -2.728 -2.013 1.00 0.40 H new ATOM 0 HG2 ARG A 18 4.921 -4.228 -1.955 1.00 0.49 H new ATOM 0 HG3 ARG A 18 3.592 -4.588 -0.872 1.00 0.49 H new ATOM 0 HD2 ARG A 18 2.145 -4.578 -3.104 1.00 0.50 H new ATOM 0 HD3 ARG A 18 3.692 -4.819 -3.891 1.00 0.50 H new ATOM 0 HE ARG A 18 3.858 -7.000 -2.923 1.00 1.23 H new ATOM 0 HH11 ARG A 18 1.482 -5.264 -1.150 1.00 3.51 H new ATOM 0 HH12 ARG A 18 0.376 -6.623 -0.929 1.00 3.51 H new ATOM 0 HH21 ARG A 18 2.167 -8.768 -3.118 1.00 3.53 H new ATOM 0 HH22 ARG A 18 0.767 -8.622 -2.050 1.00 3.53 H new ATOM 292 N PHE A 19 1.884 -0.646 -3.617 1.00 0.41 N ATOM 293 CA PHE A 19 1.055 0.525 -3.837 1.00 0.38 C ATOM 294 C PHE A 19 -0.055 0.556 -2.801 1.00 0.39 C ATOM 295 O PHE A 19 -0.568 -0.497 -2.427 1.00 0.45 O ATOM 296 CB PHE A 19 0.440 0.467 -5.236 1.00 0.34 C ATOM 297 CG PHE A 19 1.375 0.940 -6.327 1.00 0.34 C ATOM 298 CD1 PHE A 19 2.388 0.086 -6.802 1.00 0.40 C ATOM 299 CD2 PHE A 19 1.248 2.237 -6.857 1.00 0.36 C ATOM 300 CE1 PHE A 19 3.246 0.514 -7.828 1.00 0.47 C ATOM 301 CE2 PHE A 19 2.110 2.668 -7.880 1.00 0.43 C ATOM 302 CZ PHE A 19 3.103 1.803 -8.373 1.00 0.48 C ATOM 0 H PHE A 19 1.352 -1.515 -3.655 1.00 0.41 H new ATOM 0 HA PHE A 19 1.667 1.423 -3.749 1.00 0.38 H new ATOM 0 HB2 PHE A 19 0.136 -0.558 -5.448 1.00 0.34 H new ATOM 0 HB3 PHE A 19 -0.463 1.077 -5.253 1.00 0.34 H new ATOM 0 HD1 PHE A 19 2.506 -0.900 -6.377 1.00 0.40 H new ATOM 0 HD2 PHE A 19 0.487 2.903 -6.477 1.00 0.36 H new ATOM 0 HE1 PHE A 19 4.016 -0.147 -8.199 1.00 0.47 H new ATOM 0 HE2 PHE A 19 2.010 3.663 -8.287 1.00 0.43 H new ATOM 0 HZ PHE A 19 3.756 2.128 -9.170 1.00 0.48 H new ATOM 312 N TYR A 20 -0.446 1.751 -2.365 1.00 0.40 N ATOM 313 CA TYR A 20 -1.620 1.953 -1.535 1.00 0.41 C ATOM 314 C TYR A 20 -2.439 3.074 -2.144 1.00 0.40 C ATOM 315 O TYR A 20 -1.881 3.971 -2.774 1.00 0.47 O ATOM 316 CB TYR A 20 -1.216 2.280 -0.097 1.00 0.49 C ATOM 317 CG TYR A 20 -0.687 3.678 0.169 1.00 0.55 C ATOM 318 CD1 TYR A 20 0.604 4.040 -0.252 1.00 0.65 C ATOM 319 CD2 TYR A 20 -1.441 4.575 0.952 1.00 0.61 C ATOM 320 CE1 TYR A 20 1.132 5.296 0.088 1.00 0.80 C ATOM 321 CE2 TYR A 20 -0.902 5.822 1.310 1.00 0.71 C ATOM 322 CZ TYR A 20 0.375 6.189 0.860 1.00 0.80 C ATOM 323 OH TYR A 20 0.849 7.446 1.080 1.00 0.89 O ATOM 0 H TYR A 20 0.053 2.614 -2.583 1.00 0.40 H new ATOM 0 HA TYR A 20 -2.216 1.041 -1.498 1.00 0.41 H new ATOM 0 HB2 TYR A 20 -2.083 2.118 0.544 1.00 0.49 H new ATOM 0 HB3 TYR A 20 -0.454 1.565 0.212 1.00 0.49 H new ATOM 0 HD1 TYR A 20 1.192 3.350 -0.839 1.00 0.65 H new ATOM 0 HD2 TYR A 20 -2.434 4.303 1.277 1.00 0.61 H new ATOM 0 HE1 TYR A 20 2.121 5.574 -0.245 1.00 0.80 H new ATOM 0 HE2 TYR A 20 -1.471 6.498 1.931 1.00 0.71 H new ATOM 0 HH TYR A 20 0.111 8.088 1.024 1.00 0.89 H new ATOM 333 N PHE A 21 -3.753 3.034 -1.951 1.00 0.39 N ATOM 334 CA PHE A 21 -4.586 4.181 -2.234 1.00 0.37 C ATOM 335 C PHE A 21 -4.302 5.206 -1.143 1.00 0.43 C ATOM 336 O PHE A 21 -4.775 5.066 -0.018 1.00 0.55 O ATOM 337 CB PHE A 21 -6.061 3.782 -2.286 1.00 0.42 C ATOM 338 CG PHE A 21 -6.951 4.888 -2.817 1.00 0.57 C ATOM 339 CD1 PHE A 21 -7.128 5.043 -4.205 1.00 0.86 C ATOM 340 CD2 PHE A 21 -7.533 5.815 -1.933 1.00 0.86 C ATOM 341 CE1 PHE A 21 -7.914 6.097 -4.701 1.00 1.26 C ATOM 342 CE2 PHE A 21 -8.351 6.845 -2.426 1.00 1.10 C ATOM 343 CZ PHE A 21 -8.540 6.988 -3.811 1.00 1.26 C ATOM 0 H PHE A 21 -4.256 2.219 -1.601 1.00 0.39 H new ATOM 0 HA PHE A 21 -4.361 4.606 -3.212 1.00 0.37 H new ATOM 0 HB2 PHE A 21 -6.172 2.899 -2.916 1.00 0.42 H new ATOM 0 HB3 PHE A 21 -6.393 3.504 -1.286 1.00 0.42 H new ATOM 0 HD1 PHE A 21 -6.659 4.351 -4.889 1.00 0.86 H new ATOM 0 HD2 PHE A 21 -7.350 5.734 -0.872 1.00 0.86 H new ATOM 0 HE1 PHE A 21 -8.037 6.223 -5.767 1.00 1.26 H new ATOM 0 HE2 PHE A 21 -8.834 7.526 -1.741 1.00 1.10 H new ATOM 0 HZ PHE A 21 -9.166 7.782 -4.192 1.00 1.26 H new ATOM 353 N ASP A 22 -3.495 6.211 -1.466 1.00 0.40 N ATOM 354 CA ASP A 22 -3.320 7.365 -0.617 1.00 0.53 C ATOM 355 C ASP A 22 -4.590 8.200 -0.710 1.00 0.55 C ATOM 356 O ASP A 22 -4.887 8.779 -1.756 1.00 0.51 O ATOM 357 CB ASP A 22 -2.100 8.176 -1.042 1.00 0.59 C ATOM 358 CG ASP A 22 -1.940 9.327 -0.071 1.00 0.79 C ATOM 359 OD1 ASP A 22 -2.685 10.316 -0.255 1.00 2.04 O ATOM 360 OD2 ASP A 22 -1.110 9.173 0.849 1.00 1.40 O ATOM 0 H ASP A 22 -2.947 6.241 -2.326 1.00 0.40 H new ATOM 0 HA ASP A 22 -3.147 7.054 0.413 1.00 0.53 H new ATOM 0 HB2 ASP A 22 -1.208 7.550 -1.041 1.00 0.59 H new ATOM 0 HB3 ASP A 22 -2.226 8.550 -2.058 1.00 0.59 H new ATOM 365 N SER A 23 -5.354 8.211 0.379 1.00 0.77 N ATOM 366 CA SER A 23 -6.671 8.822 0.442 1.00 0.92 C ATOM 367 C SER A 23 -6.594 10.319 0.763 1.00 1.17 C ATOM 368 O SER A 23 -7.607 11.007 0.691 1.00 1.39 O ATOM 369 CB SER A 23 -7.507 8.030 1.458 1.00 1.06 C ATOM 370 OG SER A 23 -8.901 8.166 1.256 1.00 1.36 O ATOM 0 H SER A 23 -5.065 7.785 1.260 1.00 0.77 H new ATOM 0 HA SER A 23 -7.156 8.774 -0.533 1.00 0.92 H new ATOM 0 HB2 SER A 23 -7.238 6.975 1.397 1.00 1.06 H new ATOM 0 HB3 SER A 23 -7.257 8.365 2.465 1.00 1.06 H new ATOM 0 HG SER A 23 -9.382 7.664 1.947 1.00 1.36 H new ATOM 376 N GLU A 24 -5.402 10.840 1.082 1.00 1.21 N ATOM 377 CA GLU A 24 -5.194 12.275 1.187 1.00 1.56 C ATOM 378 C GLU A 24 -5.250 12.835 -0.233 1.00 1.48 C ATOM 379 O GLU A 24 -6.073 13.685 -0.565 1.00 1.88 O ATOM 380 CB GLU A 24 -3.839 12.527 1.871 1.00 1.74 C ATOM 381 CG GLU A 24 -3.737 13.909 2.532 1.00 3.45 C ATOM 382 CD GLU A 24 -3.639 15.056 1.531 1.00 5.76 C ATOM 383 OE1 GLU A 24 -3.026 14.835 0.464 1.00 6.29 O ATOM 384 OE2 GLU A 24 -4.161 16.140 1.865 1.00 7.40 O ATOM 0 H GLU A 24 -4.570 10.281 1.271 1.00 1.21 H new ATOM 0 HA GLU A 24 -5.954 12.770 1.791 1.00 1.56 H new ATOM 0 HB2 GLU A 24 -3.673 11.758 2.626 1.00 1.74 H new ATOM 0 HB3 GLU A 24 -3.043 12.426 1.133 1.00 1.74 H new ATOM 0 HG2 GLU A 24 -4.609 14.065 3.167 1.00 3.45 H new ATOM 0 HG3 GLU A 24 -2.862 13.929 3.182 1.00 3.45 H new ATOM 391 N THR A 25 -4.396 12.276 -1.087 1.00 1.04 N ATOM 392 CA THR A 25 -4.232 12.729 -2.459 1.00 0.88 C ATOM 393 C THR A 25 -5.255 12.087 -3.401 1.00 0.95 C ATOM 394 O THR A 25 -5.462 12.582 -4.508 1.00 1.21 O ATOM 395 CB THR A 25 -2.786 12.488 -2.915 1.00 0.68 C ATOM 396 OG1 THR A 25 -2.400 11.139 -2.758 1.00 0.61 O ATOM 397 CG2 THR A 25 -1.799 13.358 -2.133 1.00 0.98 C ATOM 0 H THR A 25 -3.795 11.490 -0.841 1.00 1.04 H new ATOM 0 HA THR A 25 -4.427 13.801 -2.497 1.00 0.88 H new ATOM 0 HB THR A 25 -2.759 12.753 -3.972 1.00 0.68 H new ATOM 0 HG1 THR A 25 -2.148 10.977 -1.825 1.00 0.61 H new ATOM 0 HG21 THR A 25 -0.785 13.161 -2.482 1.00 0.98 H new ATOM 0 HG22 THR A 25 -2.039 14.410 -2.289 1.00 0.98 H new ATOM 0 HG23 THR A 25 -1.869 13.123 -1.071 1.00 0.98 H new ATOM 405 N GLY A 26 -5.869 10.971 -3.000 1.00 0.86 N ATOM 406 CA GLY A 26 -6.783 10.208 -3.838 1.00 0.97 C ATOM 407 C GLY A 26 -6.013 9.516 -4.961 1.00 0.84 C ATOM 408 O GLY A 26 -6.450 9.498 -6.112 1.00 1.15 O ATOM 0 H GLY A 26 -5.740 10.571 -2.071 1.00 0.86 H new ATOM 0 HA2 GLY A 26 -7.307 9.466 -3.236 1.00 0.97 H new ATOM 0 HA3 GLY A 26 -7.540 10.869 -4.260 1.00 0.97 H new ATOM 412 N LYS A 27 -4.843 8.963 -4.630 1.00 0.54 N ATOM 413 CA LYS A 27 -3.886 8.442 -5.594 1.00 0.62 C ATOM 414 C LYS A 27 -3.461 7.037 -5.194 1.00 0.38 C ATOM 415 O LYS A 27 -2.983 6.837 -4.082 1.00 0.45 O ATOM 416 CB LYS A 27 -2.615 9.289 -5.554 1.00 1.01 C ATOM 417 CG LYS A 27 -2.734 10.705 -6.108 1.00 1.58 C ATOM 418 CD LYS A 27 -1.377 11.443 -6.212 1.00 2.65 C ATOM 419 CE LYS A 27 -0.114 10.802 -5.587 1.00 4.42 C ATOM 420 NZ LYS A 27 -0.219 10.474 -4.147 1.00 5.35 N ATOM 0 H LYS A 27 -4.534 8.866 -3.663 1.00 0.54 H new ATOM 0 HA LYS A 27 -4.355 8.453 -6.578 1.00 0.62 H new ATOM 0 HB2 LYS A 27 -2.278 9.353 -4.519 1.00 1.01 H new ATOM 0 HB3 LYS A 27 -1.837 8.767 -6.111 1.00 1.01 H new ATOM 0 HG2 LYS A 27 -3.192 10.663 -7.096 1.00 1.58 H new ATOM 0 HG3 LYS A 27 -3.404 11.281 -5.470 1.00 1.58 H new ATOM 0 HD2 LYS A 27 -1.172 11.604 -7.270 1.00 2.65 H new ATOM 0 HD3 LYS A 27 -1.504 12.426 -5.759 1.00 2.65 H new ATOM 0 HE2 LYS A 27 0.119 9.889 -6.135 1.00 4.42 H new ATOM 0 HE3 LYS A 27 0.726 11.482 -5.728 1.00 4.42 H new ATOM 0 HZ1 LYS A 27 0.588 10.886 -3.637 1.00 5.35 H new ATOM 0 HZ2 LYS A 27 -1.105 10.864 -3.766 1.00 5.35 H new ATOM 0 HZ3 LYS A 27 -0.215 9.441 -4.025 1.00 5.35 H new ATOM 434 N CYS A 28 -3.476 6.092 -6.130 1.00 0.35 N ATOM 435 CA CYS A 28 -2.684 4.887 -5.959 1.00 0.36 C ATOM 436 C CYS A 28 -1.217 5.302 -6.031 1.00 0.41 C ATOM 437 O CYS A 28 -0.754 5.775 -7.066 1.00 0.68 O ATOM 438 CB CYS A 28 -3.044 3.863 -7.024 1.00 0.41 C ATOM 439 SG CYS A 28 -4.624 3.034 -6.736 1.00 0.47 S ATOM 0 H CYS A 28 -4.016 6.138 -6.994 1.00 0.35 H new ATOM 0 HA CYS A 28 -2.883 4.412 -4.999 1.00 0.36 H new ATOM 0 HB2 CYS A 28 -3.076 4.358 -7.995 1.00 0.41 H new ATOM 0 HB3 CYS A 28 -2.255 3.113 -7.075 1.00 0.41 H new ATOM 444 N THR A 29 -0.522 5.175 -4.905 1.00 0.40 N ATOM 445 CA THR A 29 0.779 5.756 -4.615 1.00 0.47 C ATOM 446 C THR A 29 1.705 4.626 -4.154 1.00 0.42 C ATOM 447 O THR A 29 1.254 3.777 -3.385 1.00 0.47 O ATOM 448 CB THR A 29 0.588 6.793 -3.495 1.00 0.56 C ATOM 449 OG1 THR A 29 -0.363 7.765 -3.892 1.00 0.73 O ATOM 450 CG2 THR A 29 1.881 7.518 -3.125 1.00 0.53 C ATOM 0 H THR A 29 -0.878 4.627 -4.122 1.00 0.40 H new ATOM 0 HA THR A 29 1.215 6.243 -5.487 1.00 0.47 H new ATOM 0 HB THR A 29 0.247 6.238 -2.621 1.00 0.56 H new ATOM 0 HG1 THR A 29 -1.260 7.372 -3.873 1.00 0.73 H new ATOM 0 HG21 THR A 29 1.681 8.236 -2.330 1.00 0.53 H new ATOM 0 HG22 THR A 29 2.619 6.793 -2.782 1.00 0.53 H new ATOM 0 HG23 THR A 29 2.267 8.043 -3.999 1.00 0.53 H new ATOM 458 N PRO A 30 2.966 4.581 -4.611 1.00 0.36 N ATOM 459 CA PRO A 30 3.912 3.557 -4.201 1.00 0.32 C ATOM 460 C PRO A 30 4.356 3.768 -2.747 1.00 0.35 C ATOM 461 O PRO A 30 4.307 4.884 -2.233 1.00 0.42 O ATOM 462 CB PRO A 30 5.083 3.673 -5.179 1.00 0.33 C ATOM 463 CG PRO A 30 5.065 5.151 -5.566 1.00 0.38 C ATOM 464 CD PRO A 30 3.576 5.490 -5.567 1.00 0.39 C ATOM 0 HA PRO A 30 3.473 2.560 -4.229 1.00 0.32 H new ATOM 0 HB2 PRO A 30 6.027 3.390 -4.713 1.00 0.33 H new ATOM 0 HB3 PRO A 30 4.949 3.027 -6.047 1.00 0.33 H new ATOM 0 HG2 PRO A 30 5.617 5.762 -4.852 1.00 0.38 H new ATOM 0 HG3 PRO A 30 5.517 5.317 -6.544 1.00 0.38 H new ATOM 0 HD2 PRO A 30 3.411 6.529 -5.281 1.00 0.39 H new ATOM 0 HD3 PRO A 30 3.146 5.361 -6.560 1.00 0.39 H new ATOM 472 N PHE A 31 4.807 2.699 -2.086 1.00 0.33 N ATOM 473 CA PHE A 31 5.401 2.716 -0.754 1.00 0.36 C ATOM 474 C PHE A 31 6.179 1.407 -0.577 1.00 0.35 C ATOM 475 O PHE A 31 6.000 0.482 -1.367 1.00 0.33 O ATOM 476 CB PHE A 31 4.317 2.881 0.326 1.00 0.38 C ATOM 477 CG PHE A 31 3.546 1.611 0.636 1.00 0.33 C ATOM 478 CD1 PHE A 31 2.677 1.064 -0.325 1.00 0.36 C ATOM 479 CD2 PHE A 31 3.802 0.906 1.828 1.00 0.37 C ATOM 480 CE1 PHE A 31 2.086 -0.190 -0.106 1.00 0.47 C ATOM 481 CE2 PHE A 31 3.199 -0.342 2.049 1.00 0.49 C ATOM 482 CZ PHE A 31 2.392 -0.916 1.053 1.00 0.62 C ATOM 0 H PHE A 31 4.765 1.761 -2.484 1.00 0.33 H new ATOM 0 HA PHE A 31 6.077 3.564 -0.647 1.00 0.36 H new ATOM 0 HB2 PHE A 31 4.785 3.241 1.242 1.00 0.38 H new ATOM 0 HB3 PHE A 31 3.614 3.650 0.004 1.00 0.38 H new ATOM 0 HD1 PHE A 31 2.464 1.610 -1.232 1.00 0.36 H new ATOM 0 HD2 PHE A 31 4.462 1.326 2.572 1.00 0.37 H new ATOM 0 HE1 PHE A 31 1.395 -0.595 -0.831 1.00 0.47 H new ATOM 0 HE2 PHE A 31 3.355 -0.860 2.984 1.00 0.49 H new ATOM 0 HZ PHE A 31 2.007 -1.917 1.180 1.00 0.62 H new ATOM 492 N ILE A 32 7.042 1.309 0.438 1.00 0.43 N ATOM 493 CA ILE A 32 7.752 0.069 0.740 1.00 0.47 C ATOM 494 C ILE A 32 6.920 -0.703 1.762 1.00 0.50 C ATOM 495 O ILE A 32 6.683 -0.220 2.868 1.00 0.57 O ATOM 496 CB ILE A 32 9.191 0.355 1.214 1.00 0.60 C ATOM 497 CG1 ILE A 32 10.139 0.630 0.031 1.00 0.83 C ATOM 498 CG2 ILE A 32 9.789 -0.840 1.978 1.00 0.76 C ATOM 499 CD1 ILE A 32 9.655 1.684 -0.969 1.00 0.69 C ATOM 0 H ILE A 32 7.265 2.081 1.067 1.00 0.43 H new ATOM 0 HA ILE A 32 7.865 -0.545 -0.153 1.00 0.47 H new ATOM 0 HB ILE A 32 9.112 1.229 1.860 1.00 0.60 H new ATOM 0 HG12 ILE A 32 11.104 0.946 0.427 1.00 0.83 H new ATOM 0 HG13 ILE A 32 10.305 -0.305 -0.504 1.00 0.83 H new ATOM 0 HG21 ILE A 32 10.804 -0.598 2.295 1.00 0.76 H new ATOM 0 HG22 ILE A 32 9.177 -1.055 2.854 1.00 0.76 H new ATOM 0 HG23 ILE A 32 9.811 -1.714 1.327 1.00 0.76 H new ATOM 0 HD11 ILE A 32 10.395 1.801 -1.761 1.00 0.69 H new ATOM 0 HD12 ILE A 32 8.707 1.366 -1.402 1.00 0.69 H new ATOM 0 HD13 ILE A 32 9.519 2.636 -0.456 1.00 0.69 H new ATOM 511 N TYR A 33 6.477 -1.904 1.388 1.00 0.50 N ATOM 512 CA TYR A 33 5.734 -2.796 2.261 1.00 0.57 C ATOM 513 C TYR A 33 6.667 -3.494 3.244 1.00 0.76 C ATOM 514 O TYR A 33 6.332 -3.657 4.413 1.00 2.35 O ATOM 515 CB TYR A 33 4.939 -3.787 1.403 1.00 0.56 C ATOM 516 CG TYR A 33 4.267 -4.925 2.149 1.00 0.65 C ATOM 517 CD1 TYR A 33 3.678 -4.700 3.407 1.00 0.74 C ATOM 518 CD2 TYR A 33 4.234 -6.217 1.590 1.00 0.79 C ATOM 519 CE1 TYR A 33 3.180 -5.779 4.147 1.00 0.92 C ATOM 520 CE2 TYR A 33 3.663 -7.284 2.309 1.00 0.92 C ATOM 521 CZ TYR A 33 3.174 -7.072 3.609 1.00 0.96 C ATOM 522 OH TYR A 33 2.720 -8.112 4.365 1.00 1.21 O ATOM 0 H TYR A 33 6.630 -2.285 0.454 1.00 0.50 H new ATOM 0 HA TYR A 33 5.028 -2.224 2.863 1.00 0.57 H new ATOM 0 HB2 TYR A 33 4.173 -3.233 0.860 1.00 0.56 H new ATOM 0 HB3 TYR A 33 5.612 -4.214 0.659 1.00 0.56 H new ATOM 0 HD1 TYR A 33 3.610 -3.697 3.801 1.00 0.74 H new ATOM 0 HD2 TYR A 33 4.648 -6.390 0.607 1.00 0.79 H new ATOM 0 HE1 TYR A 33 2.797 -5.613 5.143 1.00 0.92 H new ATOM 0 HE2 TYR A 33 3.601 -8.265 1.862 1.00 0.92 H new ATOM 0 HH TYR A 33 2.780 -8.943 3.848 1.00 1.21 H new ATOM 532 N GLY A 34 7.823 -3.952 2.767 1.00 1.51 N ATOM 533 CA GLY A 34 8.787 -4.622 3.627 1.00 1.55 C ATOM 534 C GLY A 34 8.524 -6.126 3.759 1.00 1.40 C ATOM 535 O GLY A 34 9.436 -6.859 4.132 1.00 1.75 O ATOM 0 H GLY A 34 8.111 -3.870 1.792 1.00 1.51 H new ATOM 0 HA2 GLY A 34 9.790 -4.467 3.230 1.00 1.55 H new ATOM 0 HA3 GLY A 34 8.762 -4.166 4.617 1.00 1.55 H new ATOM 539 N GLY A 35 7.320 -6.591 3.402 1.00 1.17 N ATOM 540 CA GLY A 35 7.018 -8.009 3.243 1.00 1.28 C ATOM 541 C GLY A 35 6.457 -8.652 4.511 1.00 1.27 C ATOM 542 O GLY A 35 6.582 -9.861 4.689 1.00 1.90 O ATOM 0 H GLY A 35 6.523 -5.982 3.215 1.00 1.17 H new ATOM 0 HA2 GLY A 35 6.299 -8.132 2.433 1.00 1.28 H new ATOM 0 HA3 GLY A 35 7.925 -8.536 2.947 1.00 1.28 H new ATOM 546 N CYS A 36 5.832 -7.869 5.396 1.00 1.29 N ATOM 547 CA CYS A 36 5.413 -8.337 6.714 1.00 1.29 C ATOM 548 C CYS A 36 4.497 -7.306 7.365 1.00 1.23 C ATOM 549 O CYS A 36 4.506 -6.144 6.977 1.00 1.80 O ATOM 550 CB CYS A 36 6.630 -8.610 7.621 1.00 1.83 C ATOM 551 SG CYS A 36 8.164 -7.719 7.245 1.00 2.94 S ATOM 0 H CYS A 36 5.604 -6.892 5.215 1.00 1.29 H new ATOM 0 HA CYS A 36 4.870 -9.273 6.586 1.00 1.29 H new ATOM 0 HB2 CYS A 36 6.346 -8.374 8.647 1.00 1.83 H new ATOM 0 HB3 CYS A 36 6.843 -9.678 7.587 1.00 1.83 H new ATOM 556 N GLY A 37 3.713 -7.745 8.359 1.00 1.27 N ATOM 557 CA GLY A 37 2.939 -6.895 9.259 1.00 1.52 C ATOM 558 C GLY A 37 1.974 -5.935 8.556 1.00 1.32 C ATOM 559 O GLY A 37 1.729 -4.840 9.069 1.00 2.31 O ATOM 0 H GLY A 37 3.600 -8.738 8.561 1.00 1.27 H new ATOM 0 HA2 GLY A 37 2.369 -7.530 9.937 1.00 1.52 H new ATOM 0 HA3 GLY A 37 3.628 -6.313 9.871 1.00 1.52 H new ATOM 563 N GLY A 38 1.412 -6.339 7.414 1.00 1.03 N ATOM 564 CA GLY A 38 0.676 -5.454 6.522 1.00 1.20 C ATOM 565 C GLY A 38 -0.717 -5.052 7.005 1.00 1.03 C ATOM 566 O GLY A 38 -1.055 -5.142 8.187 1.00 1.36 O ATOM 0 H GLY A 38 1.459 -7.303 7.083 1.00 1.03 H new ATOM 0 HA2 GLY A 38 1.264 -4.549 6.368 1.00 1.20 H new ATOM 0 HA3 GLY A 38 0.580 -5.941 5.552 1.00 1.20 H new ATOM 570 N ASN A 39 -1.510 -4.547 6.061 1.00 0.80 N ATOM 571 CA ASN A 39 -2.905 -4.150 6.189 1.00 0.64 C ATOM 572 C ASN A 39 -3.499 -4.207 4.785 1.00 0.65 C ATOM 573 O ASN A 39 -2.793 -4.575 3.850 1.00 0.82 O ATOM 574 CB ASN A 39 -3.070 -2.762 6.830 1.00 0.69 C ATOM 575 CG ASN A 39 -2.431 -1.598 6.063 1.00 0.82 C ATOM 576 OD1 ASN A 39 -1.489 -1.767 5.287 1.00 1.38 O ATOM 577 ND2 ASN A 39 -2.902 -0.383 6.322 1.00 0.73 N ATOM 0 H ASN A 39 -1.163 -4.394 5.114 1.00 0.80 H new ATOM 0 HA ASN A 39 -3.431 -4.826 6.863 1.00 0.64 H new ATOM 0 HB2 ASN A 39 -4.135 -2.558 6.943 1.00 0.69 H new ATOM 0 HB3 ASN A 39 -2.643 -2.791 7.832 1.00 0.69 H new ATOM 0 HD21 ASN A 39 -2.483 0.432 5.875 1.00 0.73 H new ATOM 0 HD22 ASN A 39 -3.683 -0.266 6.968 1.00 0.73 H new ATOM 584 N GLY A 40 -4.782 -3.879 4.629 1.00 0.68 N ATOM 585 CA GLY A 40 -5.497 -4.118 3.381 1.00 0.79 C ATOM 586 C GLY A 40 -4.974 -3.282 2.211 1.00 0.55 C ATOM 587 O GLY A 40 -4.907 -3.761 1.082 1.00 0.53 O ATOM 0 H GLY A 40 -5.348 -3.445 5.358 1.00 0.68 H new ATOM 0 HA2 GLY A 40 -5.422 -5.175 3.125 1.00 0.79 H new ATOM 0 HA3 GLY A 40 -6.555 -3.900 3.529 1.00 0.79 H new ATOM 591 N ASN A 41 -4.639 -2.015 2.471 1.00 0.49 N ATOM 592 CA ASN A 41 -4.375 -1.002 1.449 1.00 0.51 C ATOM 593 C ASN A 41 -2.984 -1.184 0.833 1.00 0.59 C ATOM 594 O ASN A 41 -2.133 -0.313 0.972 1.00 0.79 O ATOM 595 CB ASN A 41 -4.513 0.370 2.130 1.00 0.51 C ATOM 596 CG ASN A 41 -4.712 1.541 1.170 1.00 0.78 C ATOM 597 OD1 ASN A 41 -4.875 1.341 -0.030 1.00 1.73 O ATOM 598 ND2 ASN A 41 -4.715 2.775 1.674 1.00 0.77 N ATOM 0 H ASN A 41 -4.542 -1.658 3.422 1.00 0.49 H new ATOM 0 HA ASN A 41 -5.084 -1.092 0.626 1.00 0.51 H new ATOM 0 HB2 ASN A 41 -5.357 0.335 2.819 1.00 0.51 H new ATOM 0 HB3 ASN A 41 -3.621 0.555 2.728 1.00 0.51 H new ATOM 0 HD21 ASN A 41 -4.855 3.577 1.059 1.00 0.77 H new ATOM 0 HD22 ASN A 41 -4.578 2.918 2.675 1.00 0.77 H new ATOM 605 N ASN A 42 -2.691 -2.353 0.260 1.00 0.50 N ATOM 606 CA ASN A 42 -1.325 -2.869 0.270 1.00 0.50 C ATOM 607 C ASN A 42 -1.097 -3.822 -0.907 1.00 0.51 C ATOM 608 O ASN A 42 -1.064 -5.046 -0.740 1.00 0.81 O ATOM 609 CB ASN A 42 -1.130 -3.545 1.633 1.00 0.78 C ATOM 610 CG ASN A 42 0.321 -3.814 1.974 1.00 1.20 C ATOM 611 OD1 ASN A 42 0.899 -3.115 2.807 1.00 2.42 O ATOM 612 ND2 ASN A 42 0.912 -4.817 1.335 1.00 1.12 N ATOM 0 H ASN A 42 -3.371 -2.951 -0.210 1.00 0.50 H new ATOM 0 HA ASN A 42 -0.588 -2.076 0.143 1.00 0.50 H new ATOM 0 HB2 ASN A 42 -1.566 -2.914 2.408 1.00 0.78 H new ATOM 0 HB3 ASN A 42 -1.678 -4.487 1.644 1.00 0.78 H new ATOM 0 HD21 ASN A 42 1.889 -5.038 1.526 1.00 1.12 H new ATOM 0 HD22 ASN A 42 0.389 -5.366 0.653 1.00 1.12 H new ATOM 619 N PHE A 43 -0.925 -3.249 -2.100 1.00 0.38 N ATOM 620 CA PHE A 43 -1.253 -3.864 -3.381 1.00 0.40 C ATOM 621 C PHE A 43 -0.036 -3.947 -4.298 1.00 0.35 C ATOM 622 O PHE A 43 0.800 -3.054 -4.274 1.00 0.35 O ATOM 623 CB PHE A 43 -2.303 -2.969 -4.036 1.00 0.45 C ATOM 624 CG PHE A 43 -3.558 -2.771 -3.206 1.00 0.55 C ATOM 625 CD1 PHE A 43 -4.333 -3.883 -2.830 1.00 0.79 C ATOM 626 CD2 PHE A 43 -3.925 -1.486 -2.760 1.00 0.42 C ATOM 627 CE1 PHE A 43 -5.493 -3.703 -2.057 1.00 0.84 C ATOM 628 CE2 PHE A 43 -5.143 -1.297 -2.086 1.00 0.50 C ATOM 629 CZ PHE A 43 -5.922 -2.408 -1.722 1.00 0.68 C ATOM 0 H PHE A 43 -0.539 -2.310 -2.201 1.00 0.38 H new ATOM 0 HA PHE A 43 -1.610 -4.881 -3.220 1.00 0.40 H new ATOM 0 HB2 PHE A 43 -1.858 -1.995 -4.239 1.00 0.45 H new ATOM 0 HB3 PHE A 43 -2.581 -3.399 -4.998 1.00 0.45 H new ATOM 0 HD1 PHE A 43 -4.037 -4.876 -3.135 1.00 0.79 H new ATOM 0 HD2 PHE A 43 -3.270 -0.646 -2.936 1.00 0.42 H new ATOM 0 HE1 PHE A 43 -6.055 -4.561 -1.720 1.00 0.84 H new ATOM 0 HE2 PHE A 43 -5.480 -0.299 -1.848 1.00 0.50 H new ATOM 0 HZ PHE A 43 -6.849 -2.267 -1.186 1.00 0.68 H new ATOM 639 N GLU A 44 0.081 -4.999 -5.110 1.00 0.43 N ATOM 640 CA GLU A 44 1.247 -5.280 -5.929 1.00 0.46 C ATOM 641 C GLU A 44 1.568 -4.114 -6.869 1.00 0.44 C ATOM 642 O GLU A 44 2.732 -3.798 -7.098 1.00 0.58 O ATOM 643 CB GLU A 44 1.034 -6.615 -6.667 1.00 0.55 C ATOM 644 CG GLU A 44 2.346 -7.400 -6.825 1.00 0.96 C ATOM 645 CD GLU A 44 2.808 -7.989 -5.497 1.00 1.75 C ATOM 646 OE1 GLU A 44 2.079 -8.850 -4.959 1.00 2.77 O ATOM 647 OE2 GLU A 44 3.822 -7.511 -4.949 1.00 2.54 O ATOM 0 H GLU A 44 -0.657 -5.695 -5.214 1.00 0.43 H new ATOM 0 HA GLU A 44 2.126 -5.386 -5.293 1.00 0.46 H new ATOM 0 HB2 GLU A 44 0.312 -7.221 -6.119 1.00 0.55 H new ATOM 0 HB3 GLU A 44 0.606 -6.421 -7.651 1.00 0.55 H new ATOM 0 HG2 GLU A 44 2.207 -8.201 -7.551 1.00 0.96 H new ATOM 0 HG3 GLU A 44 3.119 -6.742 -7.221 1.00 0.96 H new ATOM 654 N THR A 45 0.533 -3.482 -7.432 1.00 0.38 N ATOM 655 CA THR A 45 0.682 -2.513 -8.507 1.00 0.44 C ATOM 656 C THR A 45 -0.361 -1.405 -8.364 1.00 0.37 C ATOM 657 O THR A 45 -1.395 -1.613 -7.721 1.00 0.33 O ATOM 658 CB THR A 45 0.506 -3.242 -9.848 1.00 0.55 C ATOM 659 OG1 THR A 45 -0.774 -3.840 -9.898 1.00 0.53 O ATOM 660 CG2 THR A 45 1.542 -4.354 -10.029 1.00 0.64 C ATOM 0 H THR A 45 -0.435 -3.634 -7.148 1.00 0.38 H new ATOM 0 HA THR A 45 1.671 -2.056 -8.463 1.00 0.44 H new ATOM 0 HB THR A 45 0.631 -2.501 -10.637 1.00 0.55 H new ATOM 0 HG1 THR A 45 -0.978 -4.100 -10.821 1.00 0.53 H new ATOM 0 HG21 THR A 45 1.384 -4.846 -10.989 1.00 0.64 H new ATOM 0 HG22 THR A 45 2.544 -3.926 -10.001 1.00 0.64 H new ATOM 0 HG23 THR A 45 1.437 -5.084 -9.226 1.00 0.64 H new ATOM 668 N LEU A 46 -0.127 -0.258 -9.017 1.00 0.38 N ATOM 669 CA LEU A 46 -1.173 0.735 -9.236 1.00 0.38 C ATOM 670 C LEU A 46 -2.377 0.055 -9.866 1.00 0.39 C ATOM 671 O LEU A 46 -3.481 0.254 -9.379 1.00 0.42 O ATOM 672 CB LEU A 46 -0.676 1.935 -10.068 1.00 0.41 C ATOM 673 CG LEU A 46 -1.713 2.558 -11.027 1.00 0.45 C ATOM 674 CD1 LEU A 46 -2.910 3.198 -10.326 1.00 0.50 C ATOM 675 CD2 LEU A 46 -1.089 3.676 -11.858 1.00 0.63 C ATOM 0 H LEU A 46 0.782 -0.000 -9.401 1.00 0.38 H new ATOM 0 HA LEU A 46 -1.468 1.154 -8.274 1.00 0.38 H new ATOM 0 HB2 LEU A 46 -0.329 2.710 -9.384 1.00 0.41 H new ATOM 0 HB3 LEU A 46 0.187 1.616 -10.652 1.00 0.41 H new ATOM 0 HG LEU A 46 -2.048 1.715 -11.631 1.00 0.45 H new ATOM 0 HD11 LEU A 46 -3.590 3.611 -11.071 1.00 0.50 H new ATOM 0 HD12 LEU A 46 -3.432 2.444 -9.737 1.00 0.50 H new ATOM 0 HD13 LEU A 46 -2.563 3.996 -9.669 1.00 0.50 H new ATOM 0 HD21 LEU A 46 -1.841 4.097 -12.525 1.00 0.63 H new ATOM 0 HD22 LEU A 46 -0.714 4.456 -11.195 1.00 0.63 H new ATOM 0 HD23 LEU A 46 -0.265 3.274 -12.448 1.00 0.63 H new ATOM 687 N HIS A 47 -2.177 -0.746 -10.919 1.00 0.41 N ATOM 688 CA HIS A 47 -3.271 -1.496 -11.533 1.00 0.44 C ATOM 689 C HIS A 47 -4.140 -2.116 -10.440 1.00 0.43 C ATOM 690 O HIS A 47 -5.351 -1.920 -10.424 1.00 0.45 O ATOM 691 CB HIS A 47 -2.758 -2.563 -12.528 1.00 0.48 C ATOM 692 CG HIS A 47 -3.280 -3.972 -12.302 1.00 0.88 C ATOM 693 ND1 HIS A 47 -2.593 -4.960 -11.632 1.00 2.51 N ATOM 694 CD2 HIS A 47 -4.594 -4.370 -12.350 1.00 1.02 C ATOM 695 CE1 HIS A 47 -3.470 -5.927 -11.309 1.00 2.52 C ATOM 696 NE2 HIS A 47 -4.703 -5.609 -11.720 1.00 1.28 N ATOM 0 H HIS A 47 -1.269 -0.889 -11.361 1.00 0.41 H new ATOM 0 HA HIS A 47 -3.878 -0.804 -12.117 1.00 0.44 H new ATOM 0 HB2 HIS A 47 -3.027 -2.252 -13.538 1.00 0.48 H new ATOM 0 HB3 HIS A 47 -1.669 -2.585 -12.480 1.00 0.48 H new ATOM 0 HD2 HIS A 47 -5.405 -3.817 -12.800 1.00 1.02 H new ATOM 0 HE1 HIS A 47 -3.214 -6.838 -10.788 1.00 2.52 H new ATOM 0 HE2 HIS A 47 -5.552 -6.162 -11.597 1.00 1.28 H new ATOM 704 N GLN A 48 -3.511 -2.868 -9.535 1.00 0.43 N ATOM 705 CA GLN A 48 -4.252 -3.656 -8.574 1.00 0.48 C ATOM 706 C GLN A 48 -4.938 -2.734 -7.566 1.00 0.49 C ATOM 707 O GLN A 48 -6.122 -2.899 -7.277 1.00 0.59 O ATOM 708 CB GLN A 48 -3.319 -4.661 -7.899 1.00 0.58 C ATOM 709 CG GLN A 48 -4.156 -5.795 -7.305 1.00 0.98 C ATOM 710 CD GLN A 48 -3.362 -6.642 -6.311 1.00 1.39 C ATOM 711 OE1 GLN A 48 -2.388 -6.182 -5.716 1.00 1.97 O ATOM 712 NE2 GLN A 48 -3.767 -7.892 -6.116 1.00 1.88 N ATOM 0 H GLN A 48 -2.497 -2.942 -9.455 1.00 0.43 H new ATOM 0 HA GLN A 48 -5.033 -4.224 -9.080 1.00 0.48 H new ATOM 0 HB2 GLN A 48 -2.606 -5.058 -8.622 1.00 0.58 H new ATOM 0 HB3 GLN A 48 -2.740 -4.171 -7.117 1.00 0.58 H new ATOM 0 HG2 GLN A 48 -5.029 -5.376 -6.806 1.00 0.98 H new ATOM 0 HG3 GLN A 48 -4.524 -6.432 -8.109 1.00 0.98 H new ATOM 0 HE21 GLN A 48 -4.577 -8.250 -6.621 1.00 1.88 H new ATOM 0 HE22 GLN A 48 -3.268 -8.494 -5.461 1.00 1.88 H new ATOM 721 N CYS A 49 -4.195 -1.754 -7.045 1.00 0.44 N ATOM 722 CA CYS A 49 -4.740 -0.747 -6.142 1.00 0.47 C ATOM 723 C CYS A 49 -5.983 -0.095 -6.746 1.00 0.49 C ATOM 724 O CYS A 49 -7.028 -0.003 -6.103 1.00 0.59 O ATOM 725 CB CYS A 49 -3.655 0.288 -5.829 1.00 0.46 C ATOM 726 SG CYS A 49 -4.252 1.821 -5.086 1.00 0.53 S ATOM 0 H CYS A 49 -3.200 -1.640 -7.239 1.00 0.44 H new ATOM 0 HA CYS A 49 -5.049 -1.221 -5.210 1.00 0.47 H new ATOM 0 HB2 CYS A 49 -2.926 -0.164 -5.156 1.00 0.46 H new ATOM 0 HB3 CYS A 49 -3.129 0.531 -6.752 1.00 0.46 H new ATOM 731 N ARG A 50 -5.866 0.338 -8.002 1.00 0.43 N ATOM 732 CA ARG A 50 -6.927 0.984 -8.741 1.00 0.46 C ATOM 733 C ARG A 50 -8.093 0.007 -8.854 1.00 0.47 C ATOM 734 O ARG A 50 -9.155 0.281 -8.312 1.00 0.58 O ATOM 735 CB ARG A 50 -6.407 1.463 -10.107 1.00 0.45 C ATOM 736 CG ARG A 50 -7.258 2.625 -10.635 1.00 0.98 C ATOM 737 CD ARG A 50 -6.803 3.961 -10.019 1.00 2.49 C ATOM 738 NE ARG A 50 -5.874 4.679 -10.897 1.00 1.78 N ATOM 739 CZ ARG A 50 -5.365 5.899 -10.657 1.00 3.22 C ATOM 740 NH1 ARG A 50 -5.716 6.561 -9.547 1.00 5.28 N ATOM 741 NH2 ARG A 50 -4.511 6.450 -11.527 1.00 3.02 N ATOM 0 H ARG A 50 -5.004 0.242 -8.539 1.00 0.43 H new ATOM 0 HA ARG A 50 -7.281 1.875 -8.223 1.00 0.46 H new ATOM 0 HB2 ARG A 50 -5.368 1.779 -10.015 1.00 0.45 H new ATOM 0 HB3 ARG A 50 -6.428 0.638 -10.819 1.00 0.45 H new ATOM 0 HG2 ARG A 50 -7.179 2.675 -11.721 1.00 0.98 H new ATOM 0 HG3 ARG A 50 -8.308 2.449 -10.399 1.00 0.98 H new ATOM 0 HD2 ARG A 50 -7.674 4.586 -9.823 1.00 2.49 H new ATOM 0 HD3 ARG A 50 -6.323 3.773 -9.058 1.00 2.49 H new ATOM 0 HE ARG A 50 -5.591 4.215 -11.760 1.00 1.78 H new ATOM 0 HH11 ARG A 50 -6.368 6.139 -8.886 1.00 5.28 H new ATOM 0 HH12 ARG A 50 -5.331 7.487 -9.362 1.00 5.28 H new ATOM 0 HH21 ARG A 50 -4.247 5.944 -12.372 1.00 3.02 H new ATOM 0 HH22 ARG A 50 -4.124 7.376 -11.345 1.00 3.02 H new ATOM 755 N ALA A 51 -7.867 -1.144 -9.495 1.00 0.44 N ATOM 756 CA ALA A 51 -8.845 -2.206 -9.697 1.00 0.52 C ATOM 757 C ALA A 51 -9.648 -2.480 -8.424 1.00 0.51 C ATOM 758 O ALA A 51 -10.873 -2.560 -8.464 1.00 0.55 O ATOM 759 CB ALA A 51 -8.122 -3.475 -10.176 1.00 0.61 C ATOM 0 H ALA A 51 -6.959 -1.366 -9.902 1.00 0.44 H new ATOM 0 HA ALA A 51 -9.557 -1.887 -10.458 1.00 0.52 H new ATOM 0 HB1 ALA A 51 -8.849 -4.272 -10.329 1.00 0.61 H new ATOM 0 HB2 ALA A 51 -7.608 -3.268 -11.115 1.00 0.61 H new ATOM 0 HB3 ALA A 51 -7.396 -3.785 -9.425 1.00 0.61 H new ATOM 765 N ILE A 52 -8.951 -2.629 -7.296 1.00 0.51 N ATOM 766 CA ILE A 52 -9.582 -2.895 -6.013 1.00 0.55 C ATOM 767 C ILE A 52 -10.402 -1.690 -5.543 1.00 0.60 C ATOM 768 O ILE A 52 -11.553 -1.851 -5.142 1.00 0.67 O ATOM 769 CB ILE A 52 -8.540 -3.382 -5.003 1.00 0.56 C ATOM 770 CG1 ILE A 52 -8.213 -4.818 -5.452 1.00 0.65 C ATOM 771 CG2 ILE A 52 -9.090 -3.361 -3.567 1.00 0.66 C ATOM 772 CD1 ILE A 52 -7.081 -5.424 -4.655 1.00 1.67 C ATOM 0 H ILE A 52 -7.934 -2.568 -7.252 1.00 0.51 H new ATOM 0 HA ILE A 52 -10.303 -3.706 -6.118 1.00 0.55 H new ATOM 0 HB ILE A 52 -7.659 -2.741 -4.984 1.00 0.56 H new ATOM 0 HG12 ILE A 52 -9.102 -5.440 -5.348 1.00 0.65 H new ATOM 0 HG13 ILE A 52 -7.949 -4.814 -6.509 1.00 0.65 H new ATOM 0 HG21 ILE A 52 -8.322 -3.713 -2.878 1.00 0.66 H new ATOM 0 HG22 ILE A 52 -9.376 -2.343 -3.302 1.00 0.66 H new ATOM 0 HG23 ILE A 52 -9.962 -4.012 -3.502 1.00 0.66 H new ATOM 0 HD11 ILE A 52 -6.888 -6.437 -5.009 1.00 1.67 H new ATOM 0 HD12 ILE A 52 -6.183 -4.819 -4.780 1.00 1.67 H new ATOM 0 HD13 ILE A 52 -7.354 -5.454 -3.600 1.00 1.67 H new ATOM 784 N CYS A 53 -9.809 -0.492 -5.536 1.00 0.64 N ATOM 785 CA CYS A 53 -10.451 0.681 -4.948 1.00 0.72 C ATOM 786 C CYS A 53 -11.538 1.256 -5.856 1.00 1.04 C ATOM 787 O CYS A 53 -12.665 1.450 -5.408 1.00 1.49 O ATOM 788 CB CYS A 53 -9.404 1.714 -4.508 1.00 0.89 C ATOM 789 SG CYS A 53 -8.632 1.257 -2.935 1.00 2.27 S ATOM 0 H CYS A 53 -8.886 -0.312 -5.931 1.00 0.64 H new ATOM 0 HA CYS A 53 -10.973 0.368 -4.044 1.00 0.72 H new ATOM 0 HB2 CYS A 53 -8.637 1.805 -5.277 1.00 0.89 H new ATOM 0 HB3 CYS A 53 -9.876 2.692 -4.411 1.00 0.89 H new ATOM 794 N ARG A 54 -11.222 1.540 -7.121 1.00 1.26 N ATOM 795 CA ARG A 54 -12.149 1.910 -8.149 1.00 2.05 C ATOM 796 C ARG A 54 -11.782 1.197 -9.455 1.00 2.62 C ATOM 797 O ARG A 54 -10.817 1.581 -10.119 1.00 2.84 O ATOM 798 CB ARG A 54 -12.105 3.428 -8.296 1.00 2.18 C ATOM 799 CG ARG A 54 -10.760 4.077 -8.679 1.00 2.24 C ATOM 800 CD ARG A 54 -10.865 4.876 -9.992 1.00 3.27 C ATOM 801 NE ARG A 54 -11.266 4.043 -11.146 1.00 5.07 N ATOM 802 CZ ARG A 54 -11.517 4.501 -12.384 1.00 6.55 C ATOM 803 NH1 ARG A 54 -11.414 5.811 -12.639 1.00 6.51 N ATOM 804 NH2 ARG A 54 -11.855 3.667 -13.367 1.00 8.46 N ATOM 0 H ARG A 54 -10.259 1.512 -7.455 1.00 1.26 H new ATOM 0 HA ARG A 54 -13.165 1.609 -7.893 1.00 2.05 H new ATOM 0 HB2 ARG A 54 -12.840 3.712 -9.049 1.00 2.18 H new ATOM 0 HB3 ARG A 54 -12.430 3.865 -7.352 1.00 2.18 H new ATOM 0 HG2 ARG A 54 -10.433 4.738 -7.876 1.00 2.24 H new ATOM 0 HG3 ARG A 54 -10.000 3.303 -8.784 1.00 2.24 H new ATOM 0 HD2 ARG A 54 -11.588 5.681 -9.864 1.00 3.27 H new ATOM 0 HD3 ARG A 54 -9.903 5.342 -10.205 1.00 3.27 H new ATOM 0 HE ARG A 54 -11.360 3.039 -10.990 1.00 5.07 H new ATOM 0 HH11 ARG A 54 -11.146 6.456 -11.895 1.00 6.51 H new ATOM 0 HH12 ARG A 54 -11.603 6.164 -13.577 1.00 6.51 H new ATOM 0 HH21 ARG A 54 -11.926 2.666 -13.185 1.00 8.46 H new ATOM 0 HH22 ARG A 54 -12.043 4.030 -14.302 1.00 8.46 H new ATOM 818 N ALA A 55 -12.575 0.206 -9.862 1.00 3.85 N ATOM 819 CA ALA A 55 -12.533 -0.268 -11.239 1.00 4.67 C ATOM 820 C ALA A 55 -12.729 0.909 -12.205 1.00 4.92 C ATOM 821 O ALA A 55 -13.218 1.953 -11.777 1.00 4.82 O ATOM 822 CB ALA A 55 -13.608 -1.336 -11.453 1.00 5.92 C ATOM 823 OXT ALA A 55 -11.998 0.991 -13.187 1.00 5.70 O ATOM 0 H ALA A 55 -13.245 -0.277 -9.264 1.00 3.85 H new ATOM 0 HA ALA A 55 -11.559 -0.715 -11.439 1.00 4.67 H new ATOM 0 HB1 ALA A 55 -13.572 -1.687 -12.484 1.00 5.92 H new ATOM 0 HB2 ALA A 55 -13.429 -2.173 -10.778 1.00 5.92 H new ATOM 0 HB3 ALA A 55 -14.590 -0.910 -11.249 1.00 5.92 H new TER 829 ALA A 55