USER MOD reduce.3.24.130724 H: found=0, std=0, add=560, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 558 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 2 TYR OH : rot 87:sc= 0.00531 USER MOD Set 1.2: A 56 HIS : no HE2:sc= 0.0434 K(o=0.049,f=-4.3!) USER MOD Single : A 1 ALA N :NH3+ -161:sc= 1.01 (180deg=0.446) USER MOD Single : A 5 THR OG1 : rot -26:sc= 1.23 USER MOD Single : A 11 THR OG1 : rot 61:sc= 1.71 USER MOD Single : A 12 LYS NZ :NH3+ 167:sc= 1.08 (180deg=0.774!) USER MOD Single : A 15 SER OG : rot 1:sc= 0.413 USER MOD Single : A 24 CYS SG : rot 35:sc= 0.649 USER MOD Single : A 26 HIS : no HD1:sc= -0.0763 X(o=-0.076,f=-0.13) USER MOD Single : A 31 GLN :FLIP amide:sc= -2.16 F(o=-2.7,f=-2.2) USER MOD Single : A 32 TYR OH : rot -107:sc= 1.29 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 75:sc= 1.2 USER MOD Single : A 65 LYS NZ :NH3+ -147:sc= 3.53 (180deg=1.71) USER MOD Single : A 66 SER OG : rot 102:sc= 1.19 USER MOD Single : A 67 TYR OH : rot -176:sc= 1.22 USER MOD Single : A 69 GLN : amide:sc= -0.25 X(o=-0.25,f=-0.25) USER MOD Single : A 70 LYS NZ :NH3+ -136:sc= 2.24 (180deg=1.71) USER MOD Single : A 71 ASN : amide:sc= -0.467 X(o=-0.47,f=-0.51) USER MOD Single : A 76 LYS NZ :NH3+ 164:sc= 2.27 (180deg=0.831) USER MOD Single : A 77 LYS NZ :NH3+ -177:sc= 2.44 (180deg=2.27) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -6.227 3.100 7.607 1.00 0.00 N ATOM 2 CA ALA A 1 -5.853 2.959 6.199 1.00 0.00 C ATOM 3 C ALA A 1 -5.120 1.647 5.974 1.00 0.00 C ATOM 4 O ALA A 1 -4.851 0.919 6.932 1.00 0.00 O ATOM 5 CB ALA A 1 -5.045 4.156 5.748 1.00 0.00 C ATOM 0 H1 ALA A 1 -6.983 3.809 7.696 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.565 2.186 7.970 1.00 0.00 H new ATOM 0 H3 ALA A 1 -5.399 3.406 8.157 1.00 0.00 H new ATOM 0 HA ALA A 1 -6.755 2.930 5.588 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.774 4.038 4.699 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -5.638 5.062 5.869 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.140 4.232 6.350 1.00 0.00 H new ATOM 13 N TYR A 2 -4.817 1.362 4.706 1.00 0.00 N ATOM 14 CA TYR A 2 -4.128 0.166 4.264 1.00 0.00 C ATOM 15 C TYR A 2 -2.723 0.525 3.794 1.00 0.00 C ATOM 16 O TYR A 2 -2.527 1.572 3.182 1.00 0.00 O ATOM 17 CB TYR A 2 -4.921 -0.470 3.117 1.00 0.00 C ATOM 18 CG TYR A 2 -6.076 -1.356 3.540 1.00 0.00 C ATOM 19 CD1 TYR A 2 -5.828 -2.696 3.888 1.00 0.00 C ATOM 20 CD2 TYR A 2 -7.404 -0.907 3.414 1.00 0.00 C ATOM 21 CE1 TYR A 2 -6.891 -3.597 4.051 1.00 0.00 C ATOM 22 CE2 TYR A 2 -8.470 -1.812 3.568 1.00 0.00 C ATOM 23 CZ TYR A 2 -8.212 -3.165 3.848 1.00 0.00 C ATOM 24 OH TYR A 2 -9.215 -4.087 3.836 1.00 0.00 O ATOM 0 H TYR A 2 -5.057 1.987 3.936 1.00 0.00 H new ATOM 0 HA TYR A 2 -4.050 -0.542 5.089 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -5.309 0.326 2.481 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -4.236 -1.060 2.508 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -4.812 -3.034 4.031 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -7.605 0.132 3.199 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -6.694 -4.621 4.332 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -9.489 -1.466 3.471 1.00 0.00 H new ATOM 0 HH TYR A 2 -9.526 -4.244 4.752 1.00 0.00 H new ATOM 34 N VAL A 3 -1.756 -0.349 4.079 1.00 0.00 N ATOM 35 CA VAL A 3 -0.363 -0.196 3.681 1.00 0.00 C ATOM 36 C VAL A 3 0.168 -1.493 3.054 1.00 0.00 C ATOM 37 O VAL A 3 -0.158 -2.597 3.489 1.00 0.00 O ATOM 38 CB VAL A 3 0.473 0.291 4.879 1.00 0.00 C ATOM 39 CG1 VAL A 3 1.972 0.242 4.563 1.00 0.00 C ATOM 40 CG2 VAL A 3 0.089 1.739 5.219 1.00 0.00 C ATOM 0 H VAL A 3 -1.929 -1.204 4.607 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.282 0.567 2.907 1.00 0.00 H new ATOM 0 HB VAL A 3 0.268 -0.367 5.723 1.00 0.00 H new ATOM 0 HG11 VAL A 3 2.538 0.591 5.427 1.00 0.00 H new ATOM 0 HG12 VAL A 3 2.261 -0.783 4.330 1.00 0.00 H new ATOM 0 HG13 VAL A 3 2.185 0.882 3.707 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.681 2.083 6.067 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.283 2.379 4.358 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.970 1.784 5.474 1.00 0.00 H new ATOM 50 N ILE A 4 0.981 -1.314 2.005 1.00 0.00 N ATOM 51 CA ILE A 4 1.541 -2.318 1.113 1.00 0.00 C ATOM 52 C ILE A 4 2.509 -3.294 1.790 1.00 0.00 C ATOM 53 O ILE A 4 2.395 -4.505 1.620 1.00 0.00 O ATOM 54 CB ILE A 4 2.174 -1.593 -0.096 1.00 0.00 C ATOM 55 CG1 ILE A 4 3.149 -0.430 0.221 1.00 0.00 C ATOM 56 CG2 ILE A 4 1.061 -1.017 -0.985 1.00 0.00 C ATOM 57 CD1 ILE A 4 4.636 -0.787 0.210 1.00 0.00 C ATOM 0 H ILE A 4 1.286 -0.377 1.742 1.00 0.00 H new ATOM 0 HA ILE A 4 0.730 -2.963 0.776 1.00 0.00 H new ATOM 0 HB ILE A 4 2.771 -2.368 -0.578 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.981 0.368 -0.503 1.00 0.00 H new ATOM 0 HG13 ILE A 4 2.898 -0.028 1.203 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.505 -0.505 -1.839 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.423 -1.826 -1.339 1.00 0.00 H new ATOM 0 HG23 ILE A 4 0.464 -0.310 -0.409 1.00 0.00 H new ATOM 0 HD11 ILE A 4 5.225 0.100 0.444 1.00 0.00 H new ATOM 0 HD12 ILE A 4 4.830 -1.559 0.955 1.00 0.00 H new ATOM 0 HD13 ILE A 4 4.914 -1.157 -0.777 1.00 0.00 H new ATOM 69 N THR A 5 3.458 -2.762 2.558 1.00 0.00 N ATOM 70 CA THR A 5 4.578 -3.488 3.155 1.00 0.00 C ATOM 71 C THR A 5 5.519 -4.146 2.128 1.00 0.00 C ATOM 72 O THR A 5 5.509 -3.825 0.946 1.00 0.00 O ATOM 73 CB THR A 5 4.124 -4.438 4.280 1.00 0.00 C ATOM 74 OG1 THR A 5 3.508 -5.614 3.800 1.00 0.00 O ATOM 75 CG2 THR A 5 3.199 -3.735 5.261 1.00 0.00 C ATOM 0 H THR A 5 3.468 -1.769 2.792 1.00 0.00 H new ATOM 0 HA THR A 5 5.200 -2.731 3.632 1.00 0.00 H new ATOM 0 HB THR A 5 5.036 -4.737 4.797 1.00 0.00 H new ATOM 0 HG1 THR A 5 3.120 -5.443 2.917 1.00 0.00 H new ATOM 0 HG21 THR A 5 2.898 -4.434 6.041 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.720 -2.890 5.712 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.315 -3.376 4.734 1.00 0.00 H new ATOM 83 N GLU A 6 6.365 -5.043 2.628 1.00 0.00 N ATOM 84 CA GLU A 6 7.511 -5.679 2.003 1.00 0.00 C ATOM 85 C GLU A 6 7.194 -6.619 0.826 1.00 0.00 C ATOM 86 O GLU A 6 7.822 -6.478 -0.223 1.00 0.00 O ATOM 87 CB GLU A 6 8.274 -6.290 3.179 1.00 0.00 C ATOM 88 CG GLU A 6 9.670 -6.812 2.901 1.00 0.00 C ATOM 89 CD GLU A 6 10.531 -6.626 4.149 1.00 0.00 C ATOM 90 OE1 GLU A 6 10.983 -5.476 4.338 1.00 0.00 O ATOM 91 OE2 GLU A 6 10.629 -7.574 4.956 1.00 0.00 O ATOM 0 H GLU A 6 6.247 -5.375 3.585 1.00 0.00 H new ATOM 0 HA GLU A 6 8.130 -4.965 1.460 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.345 -5.537 3.964 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.679 -7.112 3.578 1.00 0.00 H new ATOM 0 HG2 GLU A 6 9.629 -7.866 2.626 1.00 0.00 H new ATOM 0 HG3 GLU A 6 10.110 -6.279 2.058 1.00 0.00 H new ATOM 98 N PRO A 7 6.245 -7.566 0.924 1.00 0.00 N ATOM 99 CA PRO A 7 6.033 -8.546 -0.136 1.00 0.00 C ATOM 100 C PRO A 7 5.613 -7.916 -1.471 1.00 0.00 C ATOM 101 O PRO A 7 5.797 -8.525 -2.521 1.00 0.00 O ATOM 102 CB PRO A 7 4.977 -9.523 0.389 1.00 0.00 C ATOM 103 CG PRO A 7 5.029 -9.332 1.904 1.00 0.00 C ATOM 104 CD PRO A 7 5.359 -7.847 2.039 1.00 0.00 C ATOM 0 HA PRO A 7 6.970 -9.055 -0.364 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.988 -9.296 -0.010 1.00 0.00 H new ATOM 0 HB3 PRO A 7 5.206 -10.551 0.107 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.079 -9.581 2.377 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.790 -9.960 2.366 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.458 -7.235 1.994 1.00 0.00 H new ATOM 0 HD3 PRO A 7 5.842 -7.633 2.993 1.00 0.00 H new ATOM 112 N CYS A 8 5.052 -6.700 -1.440 1.00 0.00 N ATOM 113 CA CYS A 8 4.736 -5.931 -2.636 1.00 0.00 C ATOM 114 C CYS A 8 5.978 -5.673 -3.499 1.00 0.00 C ATOM 115 O CYS A 8 5.863 -5.600 -4.724 1.00 0.00 O ATOM 116 CB CYS A 8 4.123 -4.615 -2.224 1.00 0.00 C ATOM 117 SG CYS A 8 4.085 -3.326 -3.498 1.00 0.00 S ATOM 0 H CYS A 8 4.805 -6.224 -0.572 1.00 0.00 H new ATOM 0 HA CYS A 8 4.035 -6.510 -3.237 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.102 -4.800 -1.892 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.674 -4.233 -1.364 1.00 0.00 H new ATOM 122 N ILE A 9 7.155 -5.495 -2.883 1.00 0.00 N ATOM 123 CA ILE A 9 8.330 -5.028 -3.605 1.00 0.00 C ATOM 124 C ILE A 9 8.862 -6.119 -4.545 1.00 0.00 C ATOM 125 O ILE A 9 9.797 -6.847 -4.224 1.00 0.00 O ATOM 126 CB ILE A 9 9.382 -4.395 -2.668 1.00 0.00 C ATOM 127 CG1 ILE A 9 8.794 -3.129 -2.022 1.00 0.00 C ATOM 128 CG2 ILE A 9 10.619 -3.940 -3.471 1.00 0.00 C ATOM 129 CD1 ILE A 9 8.260 -3.358 -0.624 1.00 0.00 C ATOM 0 H ILE A 9 7.311 -5.669 -1.890 1.00 0.00 H new ATOM 0 HA ILE A 9 8.037 -4.204 -4.255 1.00 0.00 H new ATOM 0 HB ILE A 9 9.658 -5.141 -1.923 1.00 0.00 H new ATOM 0 HG12 ILE A 9 9.563 -2.358 -1.987 1.00 0.00 H new ATOM 0 HG13 ILE A 9 7.990 -2.749 -2.652 1.00 0.00 H new ATOM 0 HG21 ILE A 9 11.349 -3.497 -2.794 1.00 0.00 H new ATOM 0 HG22 ILE A 9 11.064 -4.800 -3.972 1.00 0.00 H new ATOM 0 HG23 ILE A 9 10.319 -3.202 -4.215 1.00 0.00 H new ATOM 0 HD11 ILE A 9 7.861 -2.424 -0.229 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.468 -4.106 -0.655 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.066 -3.709 0.020 1.00 0.00 H new ATOM 141 N GLY A 10 8.264 -6.184 -5.735 1.00 0.00 N ATOM 142 CA GLY A 10 8.672 -6.998 -6.865 1.00 0.00 C ATOM 143 C GLY A 10 8.658 -6.130 -8.121 1.00 0.00 C ATOM 144 O GLY A 10 7.966 -6.438 -9.087 1.00 0.00 O ATOM 0 H GLY A 10 7.431 -5.633 -5.941 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.669 -7.405 -6.698 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.997 -7.846 -6.984 1.00 0.00 H new ATOM 148 N THR A 11 9.441 -5.047 -8.084 1.00 0.00 N ATOM 149 CA THR A 11 9.571 -4.045 -9.138 1.00 0.00 C ATOM 150 C THR A 11 8.212 -3.532 -9.653 1.00 0.00 C ATOM 151 O THR A 11 7.242 -3.447 -8.896 1.00 0.00 O ATOM 152 CB THR A 11 10.589 -4.504 -10.213 1.00 0.00 C ATOM 153 OG1 THR A 11 10.850 -3.484 -11.157 1.00 0.00 O ATOM 154 CG2 THR A 11 10.205 -5.759 -11.004 1.00 0.00 C ATOM 0 H THR A 11 10.029 -4.838 -7.277 1.00 0.00 H new ATOM 0 HA THR A 11 10.008 -3.142 -8.713 1.00 0.00 H new ATOM 0 HB THR A 11 11.469 -4.746 -9.616 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.233 -2.706 -10.700 1.00 0.00 H new ATOM 0 HG21 THR A 11 10.988 -5.987 -11.727 1.00 0.00 H new ATOM 0 HG22 THR A 11 10.087 -6.599 -10.319 1.00 0.00 H new ATOM 0 HG23 THR A 11 9.266 -5.585 -11.530 1.00 0.00 H new ATOM 162 N LYS A 12 8.165 -3.140 -10.929 1.00 0.00 N ATOM 163 CA LYS A 12 7.044 -2.478 -11.578 1.00 0.00 C ATOM 164 C LYS A 12 5.822 -3.390 -11.690 1.00 0.00 C ATOM 165 O LYS A 12 5.550 -3.969 -12.740 1.00 0.00 O ATOM 166 CB LYS A 12 7.494 -1.971 -12.957 1.00 0.00 C ATOM 167 CG LYS A 12 8.421 -0.758 -12.815 1.00 0.00 C ATOM 168 CD LYS A 12 7.637 0.540 -13.055 1.00 0.00 C ATOM 169 CE LYS A 12 8.524 1.781 -12.900 1.00 0.00 C ATOM 170 NZ LYS A 12 8.957 1.977 -11.508 1.00 0.00 N ATOM 0 H LYS A 12 8.950 -3.286 -11.564 1.00 0.00 H new ATOM 0 HA LYS A 12 6.734 -1.633 -10.964 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.010 -2.768 -13.492 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.622 -1.700 -13.552 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.864 -0.745 -11.819 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.242 -0.833 -13.528 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.207 0.524 -14.056 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.806 0.598 -12.352 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.400 1.684 -13.542 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.978 2.662 -13.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.721 2.682 -11.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.154 2.312 -10.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.303 1.076 -11.122 1.00 0.00 H new ATOM 184 N CYS A 13 5.066 -3.478 -10.599 1.00 0.00 N ATOM 185 CA CYS A 13 3.756 -4.105 -10.567 1.00 0.00 C ATOM 186 C CYS A 13 2.773 -3.289 -11.421 1.00 0.00 C ATOM 187 O CYS A 13 2.928 -2.076 -11.559 1.00 0.00 O ATOM 188 CB CYS A 13 3.310 -4.172 -9.137 1.00 0.00 C ATOM 189 SG CYS A 13 1.690 -4.912 -8.871 1.00 0.00 S ATOM 0 H CYS A 13 5.357 -3.106 -9.695 1.00 0.00 H new ATOM 0 HA CYS A 13 3.795 -5.113 -10.980 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.048 -4.739 -8.569 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.301 -3.162 -8.728 1.00 0.00 H new ATOM 194 N ALA A 14 1.757 -3.949 -11.988 1.00 0.00 N ATOM 195 CA ALA A 14 0.678 -3.311 -12.736 1.00 0.00 C ATOM 196 C ALA A 14 -0.658 -3.586 -12.041 1.00 0.00 C ATOM 197 O ALA A 14 -1.644 -3.937 -12.689 1.00 0.00 O ATOM 198 CB ALA A 14 0.681 -3.822 -14.182 1.00 0.00 C ATOM 0 H ALA A 14 1.664 -4.963 -11.936 1.00 0.00 H new ATOM 0 HA ALA A 14 0.828 -2.232 -12.763 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.125 -3.344 -14.738 1.00 0.00 H new ATOM 0 HB2 ALA A 14 1.636 -3.583 -14.650 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.535 -4.902 -14.186 1.00 0.00 H new ATOM 204 N SER A 15 -0.695 -3.458 -10.715 1.00 0.00 N ATOM 205 CA SER A 15 -1.906 -3.628 -9.928 1.00 0.00 C ATOM 206 C SER A 15 -1.818 -2.752 -8.679 1.00 0.00 C ATOM 207 O SER A 15 -0.728 -2.583 -8.121 1.00 0.00 O ATOM 208 CB SER A 15 -2.122 -5.107 -9.600 1.00 0.00 C ATOM 209 OG SER A 15 -2.308 -5.849 -10.791 1.00 0.00 O ATOM 0 H SER A 15 0.127 -3.231 -10.155 1.00 0.00 H new ATOM 0 HA SER A 15 -2.777 -3.307 -10.499 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.263 -5.495 -9.052 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.992 -5.220 -8.953 1.00 0.00 H new ATOM 0 HG SER A 15 -2.246 -5.249 -11.563 1.00 0.00 H new ATOM 215 N CYS A 16 -2.972 -2.210 -8.285 1.00 0.00 N ATOM 216 CA CYS A 16 -3.170 -1.161 -7.294 1.00 0.00 C ATOM 217 C CYS A 16 -2.728 0.174 -7.905 1.00 0.00 C ATOM 218 O CYS A 16 -1.971 0.960 -7.344 1.00 0.00 O ATOM 219 CB CYS A 16 -2.749 -1.465 -5.867 1.00 0.00 C ATOM 220 SG CYS A 16 -1.035 -1.326 -5.318 1.00 0.00 S ATOM 0 H CYS A 16 -3.858 -2.520 -8.684 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.237 -1.085 -7.082 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.338 -0.814 -5.221 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.062 -2.488 -5.659 1.00 0.00 H new ATOM 225 N VAL A 17 -3.256 0.408 -9.110 1.00 0.00 N ATOM 226 CA VAL A 17 -3.088 1.612 -9.914 1.00 0.00 C ATOM 227 C VAL A 17 -4.447 2.029 -10.490 1.00 0.00 C ATOM 228 O VAL A 17 -4.825 3.197 -10.501 1.00 0.00 O ATOM 229 CB VAL A 17 -2.083 1.367 -11.053 1.00 0.00 C ATOM 230 CG1 VAL A 17 -1.581 2.701 -11.620 1.00 0.00 C ATOM 231 CG2 VAL A 17 -0.877 0.512 -10.640 1.00 0.00 C ATOM 0 H VAL A 17 -3.847 -0.282 -9.574 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.698 2.410 -9.283 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.629 0.807 -11.812 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.871 2.510 -12.425 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.425 3.272 -12.008 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.090 3.270 -10.831 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.213 0.382 -11.495 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.338 1.009 -9.834 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.223 -0.463 -10.298 1.00 0.00 H new ATOM 241 N GLU A 18 -5.182 1.030 -10.971 1.00 0.00 N ATOM 242 CA GLU A 18 -6.393 1.095 -11.767 1.00 0.00 C ATOM 243 C GLU A 18 -7.677 1.025 -10.933 1.00 0.00 C ATOM 244 O GLU A 18 -8.715 0.600 -11.441 1.00 0.00 O ATOM 245 CB GLU A 18 -6.324 -0.044 -12.807 1.00 0.00 C ATOM 246 CG GLU A 18 -5.318 -1.191 -12.556 1.00 0.00 C ATOM 247 CD GLU A 18 -5.479 -1.931 -11.226 1.00 0.00 C ATOM 248 OE1 GLU A 18 -6.342 -2.826 -11.155 1.00 0.00 O ATOM 249 OE2 GLU A 18 -4.723 -1.560 -10.291 1.00 0.00 O ATOM 0 H GLU A 18 -4.913 0.062 -10.793 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.442 2.067 -12.259 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.318 -0.483 -12.889 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.091 0.400 -13.775 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.408 -1.914 -13.367 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.309 -0.782 -12.604 1.00 0.00 H new ATOM 256 N VAL A 19 -7.638 1.456 -9.671 1.00 0.00 N ATOM 257 CA VAL A 19 -8.754 1.186 -8.768 1.00 0.00 C ATOM 258 C VAL A 19 -9.043 2.268 -7.724 1.00 0.00 C ATOM 259 O VAL A 19 -10.212 2.485 -7.407 1.00 0.00 O ATOM 260 CB VAL A 19 -8.538 -0.204 -8.137 1.00 0.00 C ATOM 261 CG1 VAL A 19 -7.308 -0.255 -7.222 1.00 0.00 C ATOM 262 CG2 VAL A 19 -9.785 -0.665 -7.379 1.00 0.00 C ATOM 0 H VAL A 19 -6.866 1.980 -9.260 1.00 0.00 H new ATOM 0 HA VAL A 19 -9.663 1.199 -9.369 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.353 -0.890 -8.963 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -7.205 -1.257 -6.806 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -6.416 -0.008 -7.798 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -7.427 0.464 -6.411 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -9.604 -1.648 -6.944 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -10.012 0.046 -6.585 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -10.629 -0.722 -8.067 1.00 0.00 H new ATOM 272 N CYS A 20 -8.027 2.923 -7.149 1.00 0.00 N ATOM 273 CA CYS A 20 -8.270 3.771 -5.988 1.00 0.00 C ATOM 274 C CYS A 20 -9.274 4.906 -6.284 1.00 0.00 C ATOM 275 O CYS A 20 -9.058 5.686 -7.211 1.00 0.00 O ATOM 276 CB CYS A 20 -6.984 4.274 -5.394 1.00 0.00 C ATOM 277 SG CYS A 20 -7.100 5.216 -3.839 1.00 0.00 S ATOM 0 H CYS A 20 -7.057 2.882 -7.461 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.745 3.147 -5.231 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.333 3.417 -5.222 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.493 4.904 -6.135 1.00 0.00 H new ATOM 282 N PRO A 21 -10.373 4.996 -5.511 1.00 0.00 N ATOM 283 CA PRO A 21 -11.400 6.024 -5.623 1.00 0.00 C ATOM 284 C PRO A 21 -10.828 7.437 -5.707 1.00 0.00 C ATOM 285 O PRO A 21 -11.270 8.242 -6.525 1.00 0.00 O ATOM 286 CB PRO A 21 -12.267 5.873 -4.366 1.00 0.00 C ATOM 287 CG PRO A 21 -12.134 4.395 -4.018 1.00 0.00 C ATOM 288 CD PRO A 21 -10.704 4.072 -4.444 1.00 0.00 C ATOM 0 HA PRO A 21 -11.964 5.890 -6.546 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -11.913 6.510 -3.555 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -13.304 6.148 -4.558 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -12.289 4.215 -2.954 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -12.862 3.787 -4.554 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -10.015 4.184 -3.607 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -10.625 3.040 -4.786 1.00 0.00 H new ATOM 296 N VAL A 22 -9.884 7.748 -4.816 1.00 0.00 N ATOM 297 CA VAL A 22 -9.260 9.055 -4.703 1.00 0.00 C ATOM 298 C VAL A 22 -7.763 8.799 -4.595 1.00 0.00 C ATOM 299 O VAL A 22 -7.261 8.701 -3.481 1.00 0.00 O ATOM 300 CB VAL A 22 -9.810 9.811 -3.474 1.00 0.00 C ATOM 301 CG1 VAL A 22 -9.257 11.243 -3.448 1.00 0.00 C ATOM 302 CG2 VAL A 22 -11.342 9.873 -3.473 1.00 0.00 C ATOM 0 H VAL A 22 -9.527 7.075 -4.138 1.00 0.00 H new ATOM 0 HA VAL A 22 -9.476 9.687 -5.565 1.00 0.00 H new ATOM 0 HB VAL A 22 -9.489 9.261 -2.589 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -9.650 11.769 -2.578 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -8.169 11.212 -3.392 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -9.559 11.766 -4.355 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -11.684 10.414 -2.590 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -11.686 10.388 -4.370 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -11.747 8.861 -3.458 1.00 0.00 H new ATOM 312 N ASP A 23 -7.100 8.639 -5.747 1.00 0.00 N ATOM 313 CA ASP A 23 -5.689 8.288 -5.909 1.00 0.00 C ATOM 314 C ASP A 23 -4.836 8.497 -4.660 1.00 0.00 C ATOM 315 O ASP A 23 -4.587 9.625 -4.233 1.00 0.00 O ATOM 316 CB ASP A 23 -5.073 9.078 -7.059 1.00 0.00 C ATOM 317 CG ASP A 23 -3.582 8.788 -7.237 1.00 0.00 C ATOM 318 OD1 ASP A 23 -3.104 7.794 -6.644 1.00 0.00 O ATOM 319 OD2 ASP A 23 -2.942 9.579 -7.963 1.00 0.00 O ATOM 0 H ASP A 23 -7.567 8.759 -6.646 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.687 7.218 -6.118 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -5.599 8.838 -7.983 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.214 10.144 -6.880 1.00 0.00 H new ATOM 324 N CYS A 24 -4.371 7.377 -4.119 1.00 0.00 N ATOM 325 CA CYS A 24 -3.399 7.310 -3.050 1.00 0.00 C ATOM 326 C CYS A 24 -2.182 6.504 -3.502 1.00 0.00 C ATOM 327 O CYS A 24 -1.298 6.276 -2.679 1.00 0.00 O ATOM 328 CB CYS A 24 -4.032 6.501 -1.917 1.00 0.00 C ATOM 329 SG CYS A 24 -5.539 7.233 -1.264 1.00 0.00 S ATOM 0 H CYS A 24 -4.678 6.456 -4.431 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.110 8.319 -2.756 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.253 5.497 -2.278 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.309 6.397 -1.108 1.00 0.00 H new ATOM 0 HG CYS A 24 -6.190 7.817 -2.226 1.00 0.00 H new ATOM 335 N ILE A 25 -2.149 6.012 -4.749 1.00 0.00 N ATOM 336 CA ILE A 25 -1.173 5.015 -5.183 1.00 0.00 C ATOM 337 C ILE A 25 -0.023 5.633 -5.985 1.00 0.00 C ATOM 338 O ILE A 25 -0.173 6.023 -7.140 1.00 0.00 O ATOM 339 CB ILE A 25 -1.866 3.795 -5.842 1.00 0.00 C ATOM 340 CG1 ILE A 25 -3.082 4.083 -6.742 1.00 0.00 C ATOM 341 CG2 ILE A 25 -2.356 2.845 -4.735 1.00 0.00 C ATOM 342 CD1 ILE A 25 -2.732 4.802 -8.046 1.00 0.00 C ATOM 0 H ILE A 25 -2.800 6.297 -5.481 1.00 0.00 H new ATOM 0 HA ILE A 25 -0.679 4.610 -4.300 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.097 3.380 -6.494 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.577 3.141 -6.979 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -3.798 4.688 -6.186 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.846 1.982 -5.186 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.506 2.510 -4.141 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.064 3.369 -4.093 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.641 4.969 -8.625 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.265 5.760 -7.819 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -2.041 4.190 -8.625 1.00 0.00 H new ATOM 354 N HIS A 26 1.155 5.726 -5.365 1.00 0.00 N ATOM 355 CA HIS A 26 2.291 6.468 -5.883 1.00 0.00 C ATOM 356 C HIS A 26 3.514 5.573 -5.951 1.00 0.00 C ATOM 357 O HIS A 26 3.699 4.770 -5.054 1.00 0.00 O ATOM 358 CB HIS A 26 2.576 7.575 -4.885 1.00 0.00 C ATOM 359 CG HIS A 26 1.383 8.480 -4.693 1.00 0.00 C ATOM 360 ND1 HIS A 26 0.620 9.051 -5.692 1.00 0.00 N ATOM 361 CD2 HIS A 26 0.678 8.605 -3.528 1.00 0.00 C ATOM 362 CE1 HIS A 26 -0.490 9.552 -5.122 1.00 0.00 C ATOM 363 NE2 HIS A 26 -0.494 9.314 -3.800 1.00 0.00 N ATOM 0 H HIS A 26 1.343 5.275 -4.470 1.00 0.00 H new ATOM 0 HA HIS A 26 2.073 6.850 -6.880 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.857 7.137 -3.927 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.427 8.164 -5.229 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.976 8.221 -2.563 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -1.271 10.074 -5.654 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -1.209 9.595 -3.129 1.00 0.00 H new ATOM 371 N GLU A 27 4.387 5.709 -6.945 1.00 0.00 N ATOM 372 CA GLU A 27 5.578 4.875 -6.948 1.00 0.00 C ATOM 373 C GLU A 27 6.596 5.333 -5.911 1.00 0.00 C ATOM 374 O GLU A 27 7.145 6.430 -6.006 1.00 0.00 O ATOM 375 CB GLU A 27 6.256 4.805 -8.309 1.00 0.00 C ATOM 376 CG GLU A 27 5.356 4.115 -9.330 1.00 0.00 C ATOM 377 CD GLU A 27 6.110 3.702 -10.583 1.00 0.00 C ATOM 378 OE1 GLU A 27 7.351 3.596 -10.498 1.00 0.00 O ATOM 379 OE2 GLU A 27 5.440 3.413 -11.597 1.00 0.00 O ATOM 0 H GLU A 27 4.298 6.359 -7.726 1.00 0.00 H new ATOM 0 HA GLU A 27 5.223 3.876 -6.693 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.497 5.811 -8.652 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.198 4.263 -8.223 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.904 3.234 -8.875 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.542 4.786 -9.604 1.00 0.00 H new ATOM 386 N GLY A 28 6.889 4.452 -4.961 1.00 0.00 N ATOM 387 CA GLY A 28 8.005 4.611 -4.053 1.00 0.00 C ATOM 388 C GLY A 28 9.199 4.051 -4.805 1.00 0.00 C ATOM 389 O GLY A 28 9.590 2.903 -4.593 1.00 0.00 O ATOM 0 H GLY A 28 6.349 3.601 -4.803 1.00 0.00 H new ATOM 0 HA2 GLY A 28 8.157 5.658 -3.793 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.836 4.072 -3.121 1.00 0.00 H new ATOM 393 N GLU A 29 9.674 4.833 -5.775 1.00 0.00 N ATOM 394 CA GLU A 29 10.809 4.604 -6.647 1.00 0.00 C ATOM 395 C GLU A 29 10.529 3.516 -7.684 1.00 0.00 C ATOM 396 O GLU A 29 10.803 3.737 -8.864 1.00 0.00 O ATOM 397 CB GLU A 29 12.089 4.383 -5.836 1.00 0.00 C ATOM 398 CG GLU A 29 12.559 5.654 -5.107 1.00 0.00 C ATOM 399 CD GLU A 29 11.660 6.031 -3.933 1.00 0.00 C ATOM 400 OE1 GLU A 29 11.770 5.349 -2.891 1.00 0.00 O ATOM 401 OE2 GLU A 29 10.858 6.975 -4.100 1.00 0.00 O ATOM 0 H GLU A 29 9.226 5.725 -5.983 1.00 0.00 H new ATOM 0 HA GLU A 29 10.978 5.507 -7.233 1.00 0.00 H new ATOM 0 HB2 GLU A 29 11.919 3.592 -5.105 1.00 0.00 H new ATOM 0 HB3 GLU A 29 12.880 4.037 -6.501 1.00 0.00 H new ATOM 0 HG2 GLU A 29 13.576 5.505 -4.746 1.00 0.00 H new ATOM 0 HG3 GLU A 29 12.591 6.482 -5.815 1.00 0.00 H new ATOM 408 N ASP A 30 9.987 2.362 -7.271 1.00 0.00 N ATOM 409 CA ASP A 30 9.735 1.260 -8.197 1.00 0.00 C ATOM 410 C ASP A 30 8.408 0.516 -8.040 1.00 0.00 C ATOM 411 O ASP A 30 8.047 -0.266 -8.917 1.00 0.00 O ATOM 412 CB ASP A 30 10.914 0.277 -8.206 1.00 0.00 C ATOM 413 CG ASP A 30 11.078 -0.405 -9.559 1.00 0.00 C ATOM 414 OD1 ASP A 30 10.705 0.214 -10.583 1.00 0.00 O ATOM 415 OD2 ASP A 30 11.588 -1.544 -9.562 1.00 0.00 O ATOM 0 H ASP A 30 9.717 2.172 -6.306 1.00 0.00 H new ATOM 0 HA ASP A 30 9.639 1.753 -9.164 1.00 0.00 H new ATOM 0 HB2 ASP A 30 11.832 0.809 -7.955 1.00 0.00 H new ATOM 0 HB3 ASP A 30 10.762 -0.479 -7.435 1.00 0.00 H new ATOM 420 N GLN A 31 7.687 0.732 -6.941 1.00 0.00 N ATOM 421 CA GLN A 31 6.520 -0.055 -6.562 1.00 0.00 C ATOM 422 C GLN A 31 5.499 0.876 -5.937 1.00 0.00 C ATOM 423 O GLN A 31 5.882 1.858 -5.302 1.00 0.00 O ATOM 424 CB GLN A 31 6.926 -1.183 -5.602 1.00 0.00 C ATOM 425 CG GLN A 31 7.926 -0.761 -4.508 1.00 0.00 C ATOM 426 CD GLN A 31 7.364 -0.357 -3.146 1.00 0.00 C ATOM 427 OE1 GLN A 31 6.053 -0.257 -2.943 1.00 0.00 O flip ATOM 428 NE2 GLN A 31 8.149 -0.161 -2.228 1.00 0.00 N flip ATOM 0 H GLN A 31 7.904 1.475 -6.277 1.00 0.00 H new ATOM 0 HA GLN A 31 6.078 -0.528 -7.439 1.00 0.00 H new ATOM 0 HB2 GLN A 31 6.029 -1.577 -5.124 1.00 0.00 H new ATOM 0 HB3 GLN A 31 7.362 -1.997 -6.181 1.00 0.00 H new ATOM 0 HG2 GLN A 31 8.620 -1.587 -4.352 1.00 0.00 H new ATOM 0 HG3 GLN A 31 8.508 0.077 -4.892 1.00 0.00 H new ATOM 0 HE21 GLN A 31 9.153 -0.239 -2.390 1.00 0.00 H new ATOM 0 HE22 GLN A 31 7.799 0.081 -1.301 1.00 0.00 H new ATOM 437 N TYR A 32 4.212 0.586 -6.131 1.00 0.00 N ATOM 438 CA TYR A 32 3.171 1.484 -5.674 1.00 0.00 C ATOM 439 C TYR A 32 3.102 1.470 -4.146 1.00 0.00 C ATOM 440 O TYR A 32 3.209 0.421 -3.511 1.00 0.00 O ATOM 441 CB TYR A 32 1.842 1.204 -6.383 1.00 0.00 C ATOM 442 CG TYR A 32 1.909 1.548 -7.861 1.00 0.00 C ATOM 443 CD1 TYR A 32 2.444 0.625 -8.781 1.00 0.00 C ATOM 444 CD2 TYR A 32 1.667 2.874 -8.271 1.00 0.00 C ATOM 445 CE1 TYR A 32 2.794 1.043 -10.077 1.00 0.00 C ATOM 446 CE2 TYR A 32 1.972 3.277 -9.582 1.00 0.00 C ATOM 447 CZ TYR A 32 2.559 2.369 -10.477 1.00 0.00 C ATOM 448 OH TYR A 32 2.903 2.778 -11.729 1.00 0.00 O ATOM 0 H TYR A 32 3.876 -0.257 -6.597 1.00 0.00 H new ATOM 0 HA TYR A 32 3.416 2.509 -5.953 1.00 0.00 H new ATOM 0 HB2 TYR A 32 1.582 0.152 -6.266 1.00 0.00 H new ATOM 0 HB3 TYR A 32 1.049 1.783 -5.910 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.586 -0.405 -8.490 1.00 0.00 H new ATOM 0 HD2 TYR A 32 1.245 3.584 -7.575 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.244 0.344 -10.766 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.755 4.286 -9.901 1.00 0.00 H new ATOM 0 HH TYR A 32 3.691 3.358 -11.679 1.00 0.00 H new ATOM 458 N TYR A 33 2.986 2.670 -3.590 1.00 0.00 N ATOM 459 CA TYR A 33 2.982 3.053 -2.197 1.00 0.00 C ATOM 460 C TYR A 33 1.630 3.715 -1.987 1.00 0.00 C ATOM 461 O TYR A 33 1.280 4.599 -2.767 1.00 0.00 O ATOM 462 CB TYR A 33 4.091 4.084 -1.952 1.00 0.00 C ATOM 463 CG TYR A 33 5.162 3.585 -1.022 1.00 0.00 C ATOM 464 CD1 TYR A 33 6.173 2.757 -1.526 1.00 0.00 C ATOM 465 CD2 TYR A 33 5.140 3.921 0.340 1.00 0.00 C ATOM 466 CE1 TYR A 33 7.203 2.329 -0.679 1.00 0.00 C ATOM 467 CE2 TYR A 33 6.120 3.403 1.202 1.00 0.00 C ATOM 468 CZ TYR A 33 7.139 2.585 0.695 1.00 0.00 C ATOM 469 OH TYR A 33 8.119 2.122 1.522 1.00 0.00 O ATOM 0 H TYR A 33 2.880 3.492 -4.184 1.00 0.00 H new ATOM 0 HA TYR A 33 3.146 2.208 -1.529 1.00 0.00 H new ATOM 0 HB2 TYR A 33 4.543 4.356 -2.906 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.651 4.991 -1.537 1.00 0.00 H new ATOM 0 HD1 TYR A 33 6.158 2.450 -2.561 1.00 0.00 H new ATOM 0 HD2 TYR A 33 4.372 4.576 0.724 1.00 0.00 H new ATOM 0 HE1 TYR A 33 8.050 1.799 -1.088 1.00 0.00 H new ATOM 0 HE2 TYR A 33 6.089 3.635 2.256 1.00 0.00 H new ATOM 0 HH TYR A 33 7.922 2.388 2.444 1.00 0.00 H new ATOM 479 N ILE A 34 0.871 3.300 -0.974 1.00 0.00 N ATOM 480 CA ILE A 34 -0.433 3.856 -0.688 1.00 0.00 C ATOM 481 C ILE A 34 -0.264 4.977 0.340 1.00 0.00 C ATOM 482 O ILE A 34 0.287 4.712 1.405 1.00 0.00 O ATOM 483 CB ILE A 34 -1.366 2.737 -0.175 1.00 0.00 C ATOM 484 CG1 ILE A 34 -1.791 1.824 -1.344 1.00 0.00 C ATOM 485 CG2 ILE A 34 -2.593 3.343 0.526 1.00 0.00 C ATOM 486 CD1 ILE A 34 -2.422 0.507 -0.883 1.00 0.00 C ATOM 0 H ILE A 34 1.154 2.562 -0.329 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.887 4.275 -1.586 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.827 2.132 0.553 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.502 2.359 -1.974 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.919 1.605 -1.961 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.241 2.542 0.882 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.267 3.949 1.371 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.142 3.968 -0.178 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.698 -0.088 -1.753 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.705 -0.047 -0.277 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.312 0.718 -0.290 1.00 0.00 H new ATOM 498 N ASP A 35 -0.731 6.207 0.076 1.00 0.00 N ATOM 499 CA ASP A 35 -0.779 7.209 1.142 1.00 0.00 C ATOM 500 C ASP A 35 -1.830 6.767 2.168 1.00 0.00 C ATOM 501 O ASP A 35 -3.016 6.710 1.837 1.00 0.00 O ATOM 502 CB ASP A 35 -1.134 8.628 0.678 1.00 0.00 C ATOM 503 CG ASP A 35 -0.841 9.604 1.808 1.00 0.00 C ATOM 504 OD1 ASP A 35 -1.439 9.436 2.886 1.00 0.00 O ATOM 505 OD2 ASP A 35 0.028 10.492 1.677 1.00 0.00 O ATOM 0 H ASP A 35 -1.069 6.521 -0.834 1.00 0.00 H new ATOM 0 HA ASP A 35 0.229 7.264 1.554 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.555 8.891 -0.207 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.186 8.681 0.398 1.00 0.00 H new ATOM 510 N PRO A 36 -1.434 6.472 3.410 1.00 0.00 N ATOM 511 CA PRO A 36 -2.354 5.974 4.409 1.00 0.00 C ATOM 512 C PRO A 36 -3.259 7.084 4.944 1.00 0.00 C ATOM 513 O PRO A 36 -4.287 6.818 5.548 1.00 0.00 O ATOM 514 CB PRO A 36 -1.462 5.430 5.516 1.00 0.00 C ATOM 515 CG PRO A 36 -0.201 6.288 5.434 1.00 0.00 C ATOM 516 CD PRO A 36 -0.100 6.642 3.954 1.00 0.00 C ATOM 0 HA PRO A 36 -3.023 5.217 3.999 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -1.940 5.516 6.492 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -1.237 4.374 5.364 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -0.283 7.180 6.054 1.00 0.00 H new ATOM 0 HG3 PRO A 36 0.678 5.742 5.776 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.248 7.666 3.821 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.614 5.994 3.446 1.00 0.00 H new ATOM 524 N ASP A 37 -2.860 8.336 4.789 1.00 0.00 N ATOM 525 CA ASP A 37 -3.622 9.479 5.250 1.00 0.00 C ATOM 526 C ASP A 37 -4.602 9.927 4.168 1.00 0.00 C ATOM 527 O ASP A 37 -5.673 10.427 4.506 1.00 0.00 O ATOM 528 CB ASP A 37 -2.667 10.585 5.706 1.00 0.00 C ATOM 529 CG ASP A 37 -1.695 10.020 6.725 1.00 0.00 C ATOM 530 OD1 ASP A 37 -2.149 9.654 7.828 1.00 0.00 O ATOM 531 OD2 ASP A 37 -0.503 9.846 6.376 1.00 0.00 O ATOM 0 H ASP A 37 -1.984 8.588 4.332 1.00 0.00 H new ATOM 0 HA ASP A 37 -4.226 9.209 6.116 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -2.123 10.987 4.851 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.230 11.410 6.142 1.00 0.00 H new ATOM 536 N VAL A 38 -4.273 9.745 2.878 1.00 0.00 N ATOM 537 CA VAL A 38 -5.274 9.988 1.837 1.00 0.00 C ATOM 538 C VAL A 38 -6.275 8.824 1.774 1.00 0.00 C ATOM 539 O VAL A 38 -7.466 9.055 1.573 1.00 0.00 O ATOM 540 CB VAL A 38 -4.633 10.335 0.479 1.00 0.00 C ATOM 541 CG1 VAL A 38 -5.706 10.742 -0.545 1.00 0.00 C ATOM 542 CG2 VAL A 38 -3.645 11.505 0.629 1.00 0.00 C ATOM 0 H VAL A 38 -3.358 9.442 2.544 1.00 0.00 H new ATOM 0 HA VAL A 38 -5.844 10.877 2.106 1.00 0.00 H new ATOM 0 HB VAL A 38 -4.109 9.445 0.131 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -5.229 10.982 -1.495 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -6.404 9.917 -0.687 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -6.246 11.615 -0.179 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -3.203 11.735 -0.341 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -4.173 12.382 1.004 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.858 11.229 1.330 1.00 0.00 H new ATOM 552 N CYS A 39 -5.817 7.577 1.941 1.00 0.00 N ATOM 553 CA CYS A 39 -6.705 6.417 1.930 1.00 0.00 C ATOM 554 C CYS A 39 -7.724 6.481 3.080 1.00 0.00 C ATOM 555 O CYS A 39 -7.428 6.982 4.162 1.00 0.00 O ATOM 556 CB CYS A 39 -5.882 5.159 2.006 1.00 0.00 C ATOM 557 SG CYS A 39 -6.828 3.626 2.116 1.00 0.00 S ATOM 0 H CYS A 39 -4.833 7.349 2.085 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.273 6.417 1.000 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.242 5.109 1.125 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.226 5.225 2.874 1.00 0.00 H new ATOM 562 N ILE A 40 -8.937 5.968 2.834 1.00 0.00 N ATOM 563 CA ILE A 40 -10.071 6.007 3.753 1.00 0.00 C ATOM 564 C ILE A 40 -10.556 4.587 4.095 1.00 0.00 C ATOM 565 O ILE A 40 -11.757 4.356 4.209 1.00 0.00 O ATOM 566 CB ILE A 40 -11.182 6.891 3.141 1.00 0.00 C ATOM 567 CG1 ILE A 40 -11.531 6.439 1.709 1.00 0.00 C ATOM 568 CG2 ILE A 40 -10.737 8.362 3.144 1.00 0.00 C ATOM 569 CD1 ILE A 40 -12.860 7.012 1.208 1.00 0.00 C ATOM 0 H ILE A 40 -9.158 5.498 1.956 1.00 0.00 H new ATOM 0 HA ILE A 40 -9.768 6.453 4.700 1.00 0.00 H new ATOM 0 HB ILE A 40 -12.079 6.785 3.751 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -10.732 6.744 1.033 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -11.576 5.350 1.678 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -11.523 8.981 2.712 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -10.545 8.682 4.168 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -9.826 8.468 2.554 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -13.050 6.658 0.195 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -13.667 6.686 1.864 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -12.810 8.101 1.208 1.00 0.00 H new ATOM 581 N ASP A 41 -9.621 3.637 4.247 1.00 0.00 N ATOM 582 CA ASP A 41 -9.876 2.225 4.570 1.00 0.00 C ATOM 583 C ASP A 41 -10.977 1.627 3.680 1.00 0.00 C ATOM 584 O ASP A 41 -11.843 0.892 4.154 1.00 0.00 O ATOM 585 CB ASP A 41 -10.192 2.024 6.069 1.00 0.00 C ATOM 586 CG ASP A 41 -9.012 2.272 6.990 1.00 0.00 C ATOM 587 OD1 ASP A 41 -8.136 1.390 7.184 1.00 0.00 O ATOM 588 OD2 ASP A 41 -8.885 3.397 7.499 1.00 0.00 O ATOM 0 H ASP A 41 -8.627 3.840 4.144 1.00 0.00 H new ATOM 0 HA ASP A 41 -8.955 1.682 4.359 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -11.006 2.693 6.351 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -10.550 1.005 6.220 1.00 0.00 H new ATOM 593 N CYS A 42 -10.948 1.937 2.380 1.00 0.00 N ATOM 594 CA CYS A 42 -11.963 1.451 1.456 1.00 0.00 C ATOM 595 C CYS A 42 -11.746 -0.029 1.110 1.00 0.00 C ATOM 596 O CYS A 42 -10.651 -0.565 1.275 1.00 0.00 O ATOM 597 CB CYS A 42 -12.027 2.308 0.216 1.00 0.00 C ATOM 598 SG CYS A 42 -11.102 1.697 -1.213 1.00 0.00 S ATOM 0 H CYS A 42 -10.232 2.522 1.950 1.00 0.00 H new ATOM 0 HA CYS A 42 -12.928 1.526 1.956 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -13.072 2.419 -0.072 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -11.658 3.303 0.465 1.00 0.00 H new ATOM 603 N GLY A 43 -12.789 -0.685 0.596 1.00 0.00 N ATOM 604 CA GLY A 43 -12.723 -2.070 0.152 1.00 0.00 C ATOM 605 C GLY A 43 -12.319 -2.142 -1.318 1.00 0.00 C ATOM 606 O GLY A 43 -13.094 -2.619 -2.146 1.00 0.00 O ATOM 0 H GLY A 43 -13.709 -0.262 0.477 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -12.004 -2.619 0.760 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -13.692 -2.550 0.293 1.00 0.00 H new ATOM 610 N ALA A 44 -11.128 -1.642 -1.651 1.00 0.00 N ATOM 611 CA ALA A 44 -10.549 -1.752 -2.982 1.00 0.00 C ATOM 612 C ALA A 44 -9.045 -1.533 -2.862 1.00 0.00 C ATOM 613 O ALA A 44 -8.622 -0.890 -1.902 1.00 0.00 O ATOM 614 CB ALA A 44 -11.186 -0.735 -3.935 1.00 0.00 C ATOM 0 H ALA A 44 -10.533 -1.142 -0.990 1.00 0.00 H new ATOM 0 HA ALA A 44 -10.743 -2.741 -3.398 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -10.739 -0.834 -4.924 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -12.258 -0.920 -4.001 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -11.014 0.273 -3.559 1.00 0.00 H new ATOM 620 N CYS A 45 -8.267 -2.053 -3.818 1.00 0.00 N ATOM 621 CA CYS A 45 -6.806 -2.170 -3.824 1.00 0.00 C ATOM 622 C CYS A 45 -6.372 -3.357 -2.953 1.00 0.00 C ATOM 623 O CYS A 45 -5.740 -4.290 -3.449 1.00 0.00 O ATOM 624 CB CYS A 45 -6.049 -0.880 -3.563 1.00 0.00 C ATOM 625 SG CYS A 45 -5.709 -0.409 -1.849 1.00 0.00 S ATOM 0 H CYS A 45 -8.675 -2.432 -4.673 1.00 0.00 H new ATOM 0 HA CYS A 45 -6.509 -2.386 -4.850 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -5.094 -0.945 -4.084 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -6.610 -0.067 -4.025 1.00 0.00 H new ATOM 630 N GLU A 46 -6.793 -3.362 -1.689 1.00 0.00 N ATOM 631 CA GLU A 46 -6.536 -4.408 -0.708 1.00 0.00 C ATOM 632 C GLU A 46 -6.581 -5.832 -1.291 1.00 0.00 C ATOM 633 O GLU A 46 -5.584 -6.552 -1.240 1.00 0.00 O ATOM 634 CB GLU A 46 -7.410 -4.196 0.546 1.00 0.00 C ATOM 635 CG GLU A 46 -8.839 -3.650 0.339 1.00 0.00 C ATOM 636 CD GLU A 46 -9.842 -4.689 -0.119 1.00 0.00 C ATOM 637 OE1 GLU A 46 -9.952 -4.851 -1.354 1.00 0.00 O ATOM 638 OE2 GLU A 46 -10.477 -5.296 0.769 1.00 0.00 O ATOM 0 H GLU A 46 -7.350 -2.598 -1.306 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.499 -4.314 -0.386 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -7.488 -5.151 1.066 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -6.883 -3.512 1.211 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -9.188 -3.213 1.275 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -8.805 -2.846 -0.396 1.00 0.00 H new ATOM 645 N ALA A 47 -7.713 -6.234 -1.867 1.00 0.00 N ATOM 646 CA ALA A 47 -7.912 -7.559 -2.441 1.00 0.00 C ATOM 647 C ALA A 47 -7.402 -7.656 -3.882 1.00 0.00 C ATOM 648 O ALA A 47 -7.358 -8.752 -4.438 1.00 0.00 O ATOM 649 CB ALA A 47 -9.404 -7.902 -2.383 1.00 0.00 C ATOM 0 H ALA A 47 -8.533 -5.633 -1.948 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.333 -8.273 -1.856 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -9.567 -8.892 -2.810 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -9.739 -7.895 -1.346 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -9.969 -7.164 -2.952 1.00 0.00 H new ATOM 655 N VAL A 48 -7.045 -6.533 -4.512 1.00 0.00 N ATOM 656 CA VAL A 48 -6.593 -6.515 -5.892 1.00 0.00 C ATOM 657 C VAL A 48 -5.175 -7.077 -5.970 1.00 0.00 C ATOM 658 O VAL A 48 -4.856 -7.774 -6.931 1.00 0.00 O ATOM 659 CB VAL A 48 -6.710 -5.093 -6.460 1.00 0.00 C ATOM 660 CG1 VAL A 48 -6.090 -4.971 -7.851 1.00 0.00 C ATOM 661 CG2 VAL A 48 -8.181 -4.662 -6.517 1.00 0.00 C ATOM 0 H VAL A 48 -7.064 -5.613 -4.072 1.00 0.00 H new ATOM 0 HA VAL A 48 -7.225 -7.152 -6.510 1.00 0.00 H new ATOM 0 HB VAL A 48 -6.156 -4.437 -5.789 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -6.198 -3.947 -8.209 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -5.032 -5.228 -7.802 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -6.597 -5.650 -8.536 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -8.249 -3.652 -6.922 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -8.736 -5.347 -7.157 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -8.605 -4.680 -5.513 1.00 0.00 H new ATOM 671 N CYS A 49 -4.323 -6.788 -4.977 1.00 0.00 N ATOM 672 CA CYS A 49 -2.975 -7.348 -4.951 1.00 0.00 C ATOM 673 C CYS A 49 -3.075 -8.883 -4.964 1.00 0.00 C ATOM 674 O CYS A 49 -3.574 -9.460 -3.993 1.00 0.00 O ATOM 675 CB CYS A 49 -2.205 -6.848 -3.746 1.00 0.00 C ATOM 676 SG CYS A 49 -0.423 -7.107 -3.787 1.00 0.00 S ATOM 0 H CYS A 49 -4.544 -6.176 -4.192 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.424 -7.022 -5.833 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.395 -5.780 -3.635 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.603 -7.336 -2.857 1.00 0.00 H new ATOM 681 N PRO A 50 -2.605 -9.579 -6.017 1.00 0.00 N ATOM 682 CA PRO A 50 -2.779 -11.024 -6.142 1.00 0.00 C ATOM 683 C PRO A 50 -2.010 -11.805 -5.071 1.00 0.00 C ATOM 684 O PRO A 50 -2.163 -13.020 -4.967 1.00 0.00 O ATOM 685 CB PRO A 50 -2.312 -11.379 -7.558 1.00 0.00 C ATOM 686 CG PRO A 50 -1.370 -10.240 -7.948 1.00 0.00 C ATOM 687 CD PRO A 50 -1.890 -9.037 -7.161 1.00 0.00 C ATOM 0 HA PRO A 50 -3.821 -11.303 -5.985 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -1.800 -12.341 -7.577 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -3.154 -11.451 -8.247 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -0.337 -10.470 -7.687 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -1.393 -10.054 -9.022 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -1.068 -8.398 -6.839 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -2.548 -8.424 -7.777 1.00 0.00 H new ATOM 695 N VAL A 51 -1.179 -11.115 -4.286 1.00 0.00 N ATOM 696 CA VAL A 51 -0.408 -11.663 -3.187 1.00 0.00 C ATOM 697 C VAL A 51 -1.117 -11.369 -1.853 1.00 0.00 C ATOM 698 O VAL A 51 -0.830 -12.017 -0.848 1.00 0.00 O ATOM 699 CB VAL A 51 1.036 -11.105 -3.254 1.00 0.00 C ATOM 700 CG1 VAL A 51 1.386 -10.458 -4.606 1.00 0.00 C ATOM 701 CG2 VAL A 51 1.325 -10.059 -2.177 1.00 0.00 C ATOM 0 H VAL A 51 -1.024 -10.115 -4.412 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.337 -12.748 -3.264 1.00 0.00 H new ATOM 0 HB VAL A 51 1.650 -11.992 -3.098 1.00 0.00 H new ATOM 0 HG11 VAL A 51 2.412 -10.090 -4.579 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.287 -11.198 -5.400 1.00 0.00 H new ATOM 0 HG13 VAL A 51 0.708 -9.627 -4.798 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.352 -9.707 -2.277 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.641 -9.219 -2.293 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.189 -10.504 -1.191 1.00 0.00 H new ATOM 711 N SER A 52 -2.010 -10.368 -1.829 1.00 0.00 N ATOM 712 CA SER A 52 -2.673 -9.874 -0.632 1.00 0.00 C ATOM 713 C SER A 52 -1.657 -9.482 0.446 1.00 0.00 C ATOM 714 O SER A 52 -1.756 -9.910 1.595 1.00 0.00 O ATOM 715 CB SER A 52 -3.698 -10.904 -0.155 1.00 0.00 C ATOM 716 OG SER A 52 -4.545 -11.274 -1.230 1.00 0.00 O ATOM 0 H SER A 52 -2.293 -9.870 -2.673 1.00 0.00 H new ATOM 0 HA SER A 52 -3.216 -8.958 -0.865 1.00 0.00 H new ATOM 0 HB2 SER A 52 -3.187 -11.784 0.237 1.00 0.00 H new ATOM 0 HB3 SER A 52 -4.291 -10.490 0.661 1.00 0.00 H new ATOM 0 HG SER A 52 -5.198 -11.935 -0.919 1.00 0.00 H new ATOM 722 N ALA A 53 -0.685 -8.648 0.063 1.00 0.00 N ATOM 723 CA ALA A 53 0.317 -8.087 0.966 1.00 0.00 C ATOM 724 C ALA A 53 -0.247 -6.891 1.722 1.00 0.00 C ATOM 725 O ALA A 53 0.174 -6.594 2.837 1.00 0.00 O ATOM 726 CB ALA A 53 1.533 -7.621 0.165 1.00 0.00 C ATOM 0 H ALA A 53 -0.573 -8.340 -0.903 1.00 0.00 H new ATOM 0 HA ALA A 53 0.604 -8.863 1.676 1.00 0.00 H new ATOM 0 HB1 ALA A 53 2.277 -7.203 0.843 1.00 0.00 H new ATOM 0 HB2 ALA A 53 1.963 -8.468 -0.369 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.227 -6.859 -0.551 1.00 0.00 H new ATOM 732 N ILE A 54 -1.171 -6.179 1.078 1.00 0.00 N ATOM 733 CA ILE A 54 -1.757 -4.974 1.619 1.00 0.00 C ATOM 734 C ILE A 54 -2.547 -5.349 2.876 1.00 0.00 C ATOM 735 O ILE A 54 -3.472 -6.157 2.797 1.00 0.00 O ATOM 736 CB ILE A 54 -2.638 -4.305 0.547 1.00 0.00 C ATOM 737 CG1 ILE A 54 -1.879 -4.094 -0.778 1.00 0.00 C ATOM 738 CG2 ILE A 54 -3.140 -2.964 1.091 1.00 0.00 C ATOM 739 CD1 ILE A 54 -2.736 -3.429 -1.859 1.00 0.00 C ATOM 0 H ILE A 54 -1.531 -6.433 0.158 1.00 0.00 H new ATOM 0 HA ILE A 54 -0.991 -4.251 1.899 1.00 0.00 H new ATOM 0 HB ILE A 54 -3.478 -4.964 0.329 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -0.998 -3.480 -0.592 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -1.524 -5.057 -1.145 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -3.766 -2.479 0.342 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -3.723 -3.134 1.996 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.289 -2.324 1.323 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -2.146 -3.308 -2.767 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -3.604 -4.054 -2.071 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -3.069 -2.452 -1.509 1.00 0.00 H new ATOM 751 N TYR A 55 -2.197 -4.772 4.029 1.00 0.00 N ATOM 752 CA TYR A 55 -2.906 -4.962 5.282 1.00 0.00 C ATOM 753 C TYR A 55 -3.174 -3.601 5.892 1.00 0.00 C ATOM 754 O TYR A 55 -2.559 -2.612 5.498 1.00 0.00 O ATOM 755 CB TYR A 55 -2.033 -5.762 6.243 1.00 0.00 C ATOM 756 CG TYR A 55 -1.815 -7.208 5.847 1.00 0.00 C ATOM 757 CD1 TYR A 55 -2.919 -8.051 5.615 1.00 0.00 C ATOM 758 CD2 TYR A 55 -0.513 -7.680 5.594 1.00 0.00 C ATOM 759 CE1 TYR A 55 -2.727 -9.320 5.045 1.00 0.00 C ATOM 760 CE2 TYR A 55 -0.321 -8.962 5.053 1.00 0.00 C ATOM 761 CZ TYR A 55 -1.430 -9.760 4.736 1.00 0.00 C ATOM 762 OH TYR A 55 -1.249 -10.930 4.064 1.00 0.00 O ATOM 0 H TYR A 55 -1.395 -4.148 4.111 1.00 0.00 H new ATOM 0 HA TYR A 55 -3.840 -5.495 5.103 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -1.063 -5.272 6.325 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -2.488 -5.735 7.233 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -3.914 -7.721 5.876 1.00 0.00 H new ATOM 0 HD2 TYR A 55 0.340 -7.055 5.816 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -3.576 -9.957 4.845 1.00 0.00 H new ATOM 0 HE2 TYR A 55 0.679 -9.333 4.881 1.00 0.00 H new ATOM 0 HH TYR A 55 -1.485 -10.805 3.121 1.00 0.00 H new ATOM 772 N HIS A 56 -4.081 -3.541 6.863 1.00 0.00 N ATOM 773 CA HIS A 56 -4.309 -2.302 7.569 1.00 0.00 C ATOM 774 C HIS A 56 -3.072 -1.924 8.368 1.00 0.00 C ATOM 775 O HIS A 56 -2.332 -2.797 8.826 1.00 0.00 O ATOM 776 CB HIS A 56 -5.528 -2.380 8.462 1.00 0.00 C ATOM 777 CG HIS A 56 -6.846 -2.391 7.736 1.00 0.00 C ATOM 778 ND1 HIS A 56 -7.690 -1.322 7.495 1.00 0.00 N ATOM 779 CD2 HIS A 56 -7.492 -3.526 7.341 1.00 0.00 C ATOM 780 CE1 HIS A 56 -8.827 -1.826 6.987 1.00 0.00 C ATOM 781 NE2 HIS A 56 -8.759 -3.163 6.882 1.00 0.00 N ATOM 0 H HIS A 56 -4.657 -4.325 7.169 1.00 0.00 H new ATOM 0 HA HIS A 56 -4.504 -1.524 6.831 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -5.457 -3.282 9.070 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -5.514 -1.532 9.146 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -7.488 -0.338 7.670 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -7.093 -4.529 7.377 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -9.683 -1.234 6.701 1.00 0.00 H new ATOM 789 N GLU A 57 -2.856 -0.624 8.556 1.00 0.00 N ATOM 790 CA GLU A 57 -1.718 -0.126 9.292 1.00 0.00 C ATOM 791 C GLU A 57 -1.563 -0.788 10.650 1.00 0.00 C ATOM 792 O GLU A 57 -0.455 -1.141 11.054 1.00 0.00 O ATOM 793 CB GLU A 57 -1.909 1.372 9.522 1.00 0.00 C ATOM 794 CG GLU A 57 -1.982 2.271 8.298 1.00 0.00 C ATOM 795 CD GLU A 57 -2.703 3.550 8.684 1.00 0.00 C ATOM 796 OE1 GLU A 57 -3.944 3.468 8.787 1.00 0.00 O ATOM 797 OE2 GLU A 57 -2.012 4.569 8.913 1.00 0.00 O ATOM 0 H GLU A 57 -3.471 0.107 8.198 1.00 0.00 H new ATOM 0 HA GLU A 57 -0.827 -0.346 8.704 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -2.827 1.509 10.094 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -1.088 1.723 10.147 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -0.980 2.496 7.933 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -2.511 1.767 7.489 1.00 0.00 H new ATOM 804 N ASP A 58 -2.672 -0.941 11.368 1.00 0.00 N ATOM 805 CA ASP A 58 -2.657 -1.562 12.669 1.00 0.00 C ATOM 806 C ASP A 58 -2.276 -3.033 12.548 1.00 0.00 C ATOM 807 O ASP A 58 -1.644 -3.577 13.456 1.00 0.00 O ATOM 808 CB ASP A 58 -4.031 -1.390 13.313 1.00 0.00 C ATOM 809 CG ASP A 58 -5.092 -2.157 12.547 1.00 0.00 C ATOM 810 OD1 ASP A 58 -5.301 -1.749 11.387 1.00 0.00 O ATOM 811 OD2 ASP A 58 -5.618 -3.144 13.098 1.00 0.00 O ATOM 0 H ASP A 58 -3.595 -0.637 11.059 1.00 0.00 H new ATOM 0 HA ASP A 58 -1.910 -1.085 13.303 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -3.999 -1.739 14.345 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -4.293 -0.332 13.343 1.00 0.00 H new ATOM 816 N PHE A 59 -2.616 -3.648 11.413 1.00 0.00 N ATOM 817 CA PHE A 59 -2.519 -5.086 11.225 1.00 0.00 C ATOM 818 C PHE A 59 -1.090 -5.465 10.850 1.00 0.00 C ATOM 819 O PHE A 59 -0.586 -6.504 11.270 1.00 0.00 O ATOM 820 CB PHE A 59 -3.532 -5.517 10.162 1.00 0.00 C ATOM 821 CG PHE A 59 -3.756 -7.014 10.054 1.00 0.00 C ATOM 822 CD1 PHE A 59 -2.863 -7.827 9.329 1.00 0.00 C ATOM 823 CD2 PHE A 59 -4.878 -7.592 10.676 1.00 0.00 C ATOM 824 CE1 PHE A 59 -3.105 -9.207 9.210 1.00 0.00 C ATOM 825 CE2 PHE A 59 -5.120 -8.970 10.555 1.00 0.00 C ATOM 826 CZ PHE A 59 -4.238 -9.778 9.818 1.00 0.00 C ATOM 0 H PHE A 59 -2.969 -3.152 10.595 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.757 -5.610 12.151 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -4.487 -5.037 10.377 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -3.199 -5.145 9.193 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -1.992 -7.390 8.864 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -5.555 -6.974 11.248 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -2.421 -9.829 8.652 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -5.985 -9.409 11.029 1.00 0.00 H new ATOM 0 HZ PHE A 59 -4.430 -10.836 9.718 1.00 0.00 H new ATOM 836 N VAL A 60 -0.431 -4.620 10.052 1.00 0.00 N ATOM 837 CA VAL A 60 0.963 -4.818 9.679 1.00 0.00 C ATOM 838 C VAL A 60 1.825 -5.062 10.934 1.00 0.00 C ATOM 839 O VAL A 60 1.729 -4.269 11.870 1.00 0.00 O ATOM 840 CB VAL A 60 1.441 -3.593 8.882 1.00 0.00 C ATOM 841 CG1 VAL A 60 2.963 -3.618 8.714 1.00 0.00 C ATOM 842 CG2 VAL A 60 0.767 -3.599 7.501 1.00 0.00 C ATOM 0 H VAL A 60 -0.852 -3.783 9.650 1.00 0.00 H new ATOM 0 HA VAL A 60 1.062 -5.702 9.049 1.00 0.00 H new ATOM 0 HB VAL A 60 1.170 -2.688 9.425 1.00 0.00 H new ATOM 0 HG11 VAL A 60 3.281 -2.743 8.147 1.00 0.00 H new ATOM 0 HG12 VAL A 60 3.438 -3.607 9.695 1.00 0.00 H new ATOM 0 HG13 VAL A 60 3.255 -4.522 8.180 1.00 0.00 H new ATOM 0 HG21 VAL A 60 1.101 -2.733 6.929 1.00 0.00 H new ATOM 0 HG22 VAL A 60 1.037 -4.511 6.969 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -0.315 -3.557 7.624 1.00 0.00 H new ATOM 852 N PRO A 61 2.653 -6.123 10.991 1.00 0.00 N ATOM 853 CA PRO A 61 3.524 -6.396 12.130 1.00 0.00 C ATOM 854 C PRO A 61 4.438 -5.221 12.495 1.00 0.00 C ATOM 855 O PRO A 61 4.872 -4.474 11.622 1.00 0.00 O ATOM 856 CB PRO A 61 4.361 -7.613 11.725 1.00 0.00 C ATOM 857 CG PRO A 61 3.474 -8.340 10.719 1.00 0.00 C ATOM 858 CD PRO A 61 2.741 -7.200 10.015 1.00 0.00 C ATOM 0 HA PRO A 61 2.921 -6.572 13.021 1.00 0.00 H new ATOM 0 HB2 PRO A 61 5.311 -7.316 11.281 1.00 0.00 H new ATOM 0 HB3 PRO A 61 4.594 -8.243 12.583 1.00 0.00 H new ATOM 0 HG2 PRO A 61 4.062 -8.934 10.019 1.00 0.00 H new ATOM 0 HG3 PRO A 61 2.781 -9.021 11.212 1.00 0.00 H new ATOM 0 HD2 PRO A 61 3.282 -6.878 9.125 1.00 0.00 H new ATOM 0 HD3 PRO A 61 1.750 -7.515 9.689 1.00 0.00 H new ATOM 866 N GLU A 62 4.755 -5.077 13.779 1.00 0.00 N ATOM 867 CA GLU A 62 5.629 -4.113 14.398 1.00 0.00 C ATOM 868 C GLU A 62 6.958 -3.944 13.648 1.00 0.00 C ATOM 869 O GLU A 62 7.388 -2.820 13.396 1.00 0.00 O ATOM 870 CB GLU A 62 5.782 -4.623 15.828 1.00 0.00 C ATOM 871 CG GLU A 62 4.628 -4.166 16.743 1.00 0.00 C ATOM 872 CD GLU A 62 3.246 -4.495 16.189 1.00 0.00 C ATOM 873 OE1 GLU A 62 3.064 -5.653 15.758 1.00 0.00 O ATOM 874 OE2 GLU A 62 2.411 -3.566 16.113 1.00 0.00 O ATOM 0 H GLU A 62 4.357 -5.706 14.477 1.00 0.00 H new ATOM 0 HA GLU A 62 5.222 -3.102 14.376 1.00 0.00 H new ATOM 0 HB2 GLU A 62 5.825 -5.712 15.819 1.00 0.00 H new ATOM 0 HB3 GLU A 62 6.728 -4.269 16.237 1.00 0.00 H new ATOM 0 HG2 GLU A 62 4.741 -4.637 17.720 1.00 0.00 H new ATOM 0 HG3 GLU A 62 4.702 -3.090 16.898 1.00 0.00 H new ATOM 881 N GLU A 63 7.591 -5.039 13.238 1.00 0.00 N ATOM 882 CA GLU A 63 8.762 -5.022 12.370 1.00 0.00 C ATOM 883 C GLU A 63 8.533 -4.111 11.154 1.00 0.00 C ATOM 884 O GLU A 63 9.396 -3.323 10.763 1.00 0.00 O ATOM 885 CB GLU A 63 9.080 -6.449 11.906 1.00 0.00 C ATOM 886 CG GLU A 63 9.304 -7.449 13.056 1.00 0.00 C ATOM 887 CD GLU A 63 8.055 -8.240 13.443 1.00 0.00 C ATOM 888 OE1 GLU A 63 6.992 -7.600 13.602 1.00 0.00 O ATOM 889 OE2 GLU A 63 8.185 -9.475 13.569 1.00 0.00 O ATOM 0 H GLU A 63 7.299 -5.979 13.505 1.00 0.00 H new ATOM 0 HA GLU A 63 9.606 -4.626 12.935 1.00 0.00 H new ATOM 0 HB2 GLU A 63 8.262 -6.807 11.281 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.972 -6.426 11.280 1.00 0.00 H new ATOM 0 HG2 GLU A 63 10.090 -8.148 12.769 1.00 0.00 H new ATOM 0 HG3 GLU A 63 9.664 -6.907 13.930 1.00 0.00 H new ATOM 896 N TRP A 64 7.351 -4.235 10.551 1.00 0.00 N ATOM 897 CA TRP A 64 6.951 -3.532 9.346 1.00 0.00 C ATOM 898 C TRP A 64 6.125 -2.276 9.648 1.00 0.00 C ATOM 899 O TRP A 64 5.800 -1.540 8.717 1.00 0.00 O ATOM 900 CB TRP A 64 6.239 -4.522 8.415 1.00 0.00 C ATOM 901 CG TRP A 64 7.090 -5.567 7.743 1.00 0.00 C ATOM 902 CD1 TRP A 64 8.445 -5.580 7.650 1.00 0.00 C ATOM 903 CD2 TRP A 64 6.638 -6.739 6.996 1.00 0.00 C ATOM 904 NE1 TRP A 64 8.850 -6.657 6.890 1.00 0.00 N ATOM 905 CE2 TRP A 64 7.782 -7.420 6.490 1.00 0.00 C ATOM 906 CE3 TRP A 64 5.377 -7.281 6.662 1.00 0.00 C ATOM 907 CZ2 TRP A 64 7.691 -8.573 5.704 1.00 0.00 C ATOM 908 CZ3 TRP A 64 5.270 -8.409 5.824 1.00 0.00 C ATOM 909 CH2 TRP A 64 6.427 -9.031 5.318 1.00 0.00 C ATOM 0 H TRP A 64 6.622 -4.853 10.907 1.00 0.00 H new ATOM 0 HA TRP A 64 7.836 -3.154 8.834 1.00 0.00 H new ATOM 0 HB2 TRP A 64 5.468 -5.033 8.991 1.00 0.00 H new ATOM 0 HB3 TRP A 64 5.730 -3.950 7.639 1.00 0.00 H new ATOM 0 HD1 TRP A 64 9.106 -4.856 8.103 1.00 0.00 H new ATOM 0 HE1 TRP A 64 9.821 -6.861 6.655 1.00 0.00 H new ATOM 0 HE3 TRP A 64 4.481 -6.824 7.055 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 8.582 -9.101 5.400 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 4.295 -8.798 5.569 1.00 0.00 H new ATOM 0 HH2 TRP A 64 6.339 -9.861 4.633 1.00 0.00 H new ATOM 920 N LYS A 65 5.850 -1.950 10.918 1.00 0.00 N ATOM 921 CA LYS A 65 5.274 -0.662 11.305 1.00 0.00 C ATOM 922 C LYS A 65 6.170 0.467 10.766 1.00 0.00 C ATOM 923 O LYS A 65 5.692 1.541 10.401 1.00 0.00 O ATOM 924 CB LYS A 65 5.077 -0.598 12.825 1.00 0.00 C ATOM 925 CG LYS A 65 3.629 -0.435 13.317 1.00 0.00 C ATOM 926 CD LYS A 65 2.778 -1.691 13.072 1.00 0.00 C ATOM 927 CE LYS A 65 1.434 -1.642 13.821 1.00 0.00 C ATOM 928 NZ LYS A 65 0.893 -2.999 14.049 1.00 0.00 N ATOM 0 H LYS A 65 6.022 -2.576 11.705 1.00 0.00 H new ATOM 0 HA LYS A 65 4.284 -0.539 10.866 1.00 0.00 H new ATOM 0 HB2 LYS A 65 5.487 -1.509 13.262 1.00 0.00 H new ATOM 0 HB3 LYS A 65 5.666 0.234 13.212 1.00 0.00 H new ATOM 0 HG2 LYS A 65 3.635 -0.206 14.383 1.00 0.00 H new ATOM 0 HG3 LYS A 65 3.171 0.415 12.811 1.00 0.00 H new ATOM 0 HD2 LYS A 65 2.592 -1.798 12.003 1.00 0.00 H new ATOM 0 HD3 LYS A 65 3.336 -2.572 13.389 1.00 0.00 H new ATOM 0 HE2 LYS A 65 1.567 -1.136 14.777 1.00 0.00 H new ATOM 0 HE3 LYS A 65 0.717 -1.055 13.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -0.146 -2.969 14.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 1.244 -3.641 13.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 1.200 -3.343 14.981 1.00 0.00 H new ATOM 942 N SER A 66 7.472 0.200 10.640 1.00 0.00 N ATOM 943 CA SER A 66 8.421 1.051 9.946 1.00 0.00 C ATOM 944 C SER A 66 7.865 1.534 8.597 1.00 0.00 C ATOM 945 O SER A 66 7.946 2.719 8.265 1.00 0.00 O ATOM 946 CB SER A 66 9.728 0.272 9.784 1.00 0.00 C ATOM 947 OG SER A 66 9.918 -0.593 10.893 1.00 0.00 O ATOM 0 H SER A 66 7.900 -0.639 11.031 1.00 0.00 H new ATOM 0 HA SER A 66 8.607 1.953 10.529 1.00 0.00 H new ATOM 0 HB2 SER A 66 9.704 -0.307 8.861 1.00 0.00 H new ATOM 0 HB3 SER A 66 10.566 0.964 9.704 1.00 0.00 H new ATOM 0 HG SER A 66 9.676 -1.508 10.639 1.00 0.00 H new ATOM 953 N TYR A 67 7.260 0.628 7.820 1.00 0.00 N ATOM 954 CA TYR A 67 6.645 1.004 6.561 1.00 0.00 C ATOM 955 C TYR A 67 5.443 1.908 6.772 1.00 0.00 C ATOM 956 O TYR A 67 5.213 2.758 5.924 1.00 0.00 O ATOM 957 CB TYR A 67 6.204 -0.193 5.720 1.00 0.00 C ATOM 958 CG TYR A 67 7.329 -0.984 5.090 1.00 0.00 C ATOM 959 CD1 TYR A 67 7.895 -0.542 3.881 1.00 0.00 C ATOM 960 CD2 TYR A 67 7.785 -2.177 5.679 1.00 0.00 C ATOM 961 CE1 TYR A 67 8.913 -1.288 3.266 1.00 0.00 C ATOM 962 CE2 TYR A 67 8.811 -2.918 5.066 1.00 0.00 C ATOM 963 CZ TYR A 67 9.375 -2.475 3.857 1.00 0.00 C ATOM 964 OH TYR A 67 10.378 -3.168 3.251 1.00 0.00 O ATOM 0 H TYR A 67 7.188 -0.364 8.047 1.00 0.00 H new ATOM 0 HA TYR A 67 7.426 1.536 6.018 1.00 0.00 H new ATOM 0 HB2 TYR A 67 5.618 -0.863 6.349 1.00 0.00 H new ATOM 0 HB3 TYR A 67 5.543 0.162 4.929 1.00 0.00 H new ATOM 0 HD1 TYR A 67 7.546 0.373 3.425 1.00 0.00 H new ATOM 0 HD2 TYR A 67 7.347 -2.524 6.603 1.00 0.00 H new ATOM 0 HE1 TYR A 67 9.342 -0.948 2.335 1.00 0.00 H new ATOM 0 HE2 TYR A 67 9.166 -3.829 5.525 1.00 0.00 H new ATOM 0 HH TYR A 67 10.546 -3.998 3.744 1.00 0.00 H new ATOM 974 N ILE A 68 4.648 1.749 7.833 1.00 0.00 N ATOM 975 CA ILE A 68 3.497 2.603 8.054 1.00 0.00 C ATOM 976 C ILE A 68 4.018 4.032 8.199 1.00 0.00 C ATOM 977 O ILE A 68 3.493 4.962 7.585 1.00 0.00 O ATOM 978 CB ILE A 68 2.713 2.089 9.276 1.00 0.00 C ATOM 979 CG1 ILE A 68 1.816 0.891 8.943 1.00 0.00 C ATOM 980 CG2 ILE A 68 1.839 3.185 9.877 1.00 0.00 C ATOM 981 CD1 ILE A 68 2.514 -0.275 8.253 1.00 0.00 C ATOM 0 H ILE A 68 4.787 1.035 8.548 1.00 0.00 H new ATOM 0 HA ILE A 68 2.791 2.589 7.224 1.00 0.00 H new ATOM 0 HB ILE A 68 3.469 1.773 9.995 1.00 0.00 H new ATOM 0 HG12 ILE A 68 1.366 0.528 9.867 1.00 0.00 H new ATOM 0 HG13 ILE A 68 1.002 1.234 8.305 1.00 0.00 H new ATOM 0 HG21 ILE A 68 1.299 2.789 10.737 1.00 0.00 H new ATOM 0 HG22 ILE A 68 2.467 4.018 10.194 1.00 0.00 H new ATOM 0 HG23 ILE A 68 1.126 3.532 9.130 1.00 0.00 H new ATOM 0 HD11 ILE A 68 1.792 -1.069 8.062 1.00 0.00 H new ATOM 0 HD12 ILE A 68 2.940 0.063 7.308 1.00 0.00 H new ATOM 0 HD13 ILE A 68 3.309 -0.654 8.895 1.00 0.00 H new ATOM 993 N GLN A 69 5.102 4.194 8.964 1.00 0.00 N ATOM 994 CA GLN A 69 5.774 5.473 9.081 1.00 0.00 C ATOM 995 C GLN A 69 6.232 5.945 7.694 1.00 0.00 C ATOM 996 O GLN A 69 5.921 7.057 7.283 1.00 0.00 O ATOM 997 CB GLN A 69 6.922 5.352 10.096 1.00 0.00 C ATOM 998 CG GLN A 69 7.160 6.652 10.879 1.00 0.00 C ATOM 999 CD GLN A 69 7.396 7.866 9.986 1.00 0.00 C ATOM 1000 OE1 GLN A 69 6.585 8.784 9.957 1.00 0.00 O ATOM 1001 NE2 GLN A 69 8.501 7.878 9.249 1.00 0.00 N ATOM 0 H GLN A 69 5.528 3.445 9.511 1.00 0.00 H new ATOM 0 HA GLN A 69 5.094 6.237 9.459 1.00 0.00 H new ATOM 0 HB2 GLN A 69 6.699 4.547 10.796 1.00 0.00 H new ATOM 0 HB3 GLN A 69 7.837 5.075 9.572 1.00 0.00 H new ATOM 0 HG2 GLN A 69 6.299 6.844 11.519 1.00 0.00 H new ATOM 0 HG3 GLN A 69 8.021 6.520 11.534 1.00 0.00 H new ATOM 0 HE21 GLN A 69 9.155 7.097 9.298 1.00 0.00 H new ATOM 0 HE22 GLN A 69 8.696 8.668 8.634 1.00 0.00 H new ATOM 1010 N LYS A 70 6.941 5.103 6.938 1.00 0.00 N ATOM 1011 CA LYS A 70 7.474 5.509 5.640 1.00 0.00 C ATOM 1012 C LYS A 70 6.373 5.951 4.675 1.00 0.00 C ATOM 1013 O LYS A 70 6.552 6.923 3.932 1.00 0.00 O ATOM 1014 CB LYS A 70 8.305 4.374 5.027 1.00 0.00 C ATOM 1015 CG LYS A 70 9.077 4.807 3.771 1.00 0.00 C ATOM 1016 CD LYS A 70 10.203 5.815 4.065 1.00 0.00 C ATOM 1017 CE LYS A 70 10.280 6.893 2.974 1.00 0.00 C ATOM 1018 NZ LYS A 70 9.134 7.829 3.015 1.00 0.00 N ATOM 0 H LYS A 70 7.157 4.142 7.202 1.00 0.00 H new ATOM 0 HA LYS A 70 8.118 6.372 5.808 1.00 0.00 H new ATOM 0 HB2 LYS A 70 9.011 4.005 5.771 1.00 0.00 H new ATOM 0 HB3 LYS A 70 7.645 3.544 4.773 1.00 0.00 H new ATOM 0 HG2 LYS A 70 9.504 3.925 3.294 1.00 0.00 H new ATOM 0 HG3 LYS A 70 8.380 5.249 3.059 1.00 0.00 H new ATOM 0 HD2 LYS A 70 10.031 6.285 5.033 1.00 0.00 H new ATOM 0 HD3 LYS A 70 11.156 5.291 4.130 1.00 0.00 H new ATOM 0 HE2 LYS A 70 11.207 7.455 3.089 1.00 0.00 H new ATOM 0 HE3 LYS A 70 10.317 6.413 1.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 8.786 7.994 2.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 8.372 7.420 3.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 9.438 8.732 3.432 1.00 0.00 H new ATOM 1032 N ASN A 71 5.276 5.196 4.674 1.00 0.00 N ATOM 1033 CA ASN A 71 4.057 5.452 3.917 1.00 0.00 C ATOM 1034 C ASN A 71 3.439 6.795 4.325 1.00 0.00 C ATOM 1035 O ASN A 71 3.051 7.578 3.459 1.00 0.00 O ATOM 1036 CB ASN A 71 3.070 4.282 4.065 1.00 0.00 C ATOM 1037 CG ASN A 71 3.313 3.133 3.085 1.00 0.00 C ATOM 1038 OD1 ASN A 71 2.644 3.005 2.065 1.00 0.00 O ATOM 1039 ND2 ASN A 71 4.269 2.261 3.380 1.00 0.00 N ATOM 0 H ASN A 71 5.213 4.344 5.232 1.00 0.00 H new ATOM 0 HA ASN A 71 4.307 5.525 2.859 1.00 0.00 H new ATOM 0 HB2 ASN A 71 3.130 3.896 5.083 1.00 0.00 H new ATOM 0 HB3 ASN A 71 2.056 4.656 3.925 1.00 0.00 H new ATOM 0 HD21 ASN A 71 4.453 1.475 2.756 1.00 0.00 H new ATOM 0 HD22 ASN A 71 4.820 2.376 4.231 1.00 0.00 H new ATOM 1046 N ARG A 72 3.373 7.087 5.630 1.00 0.00 N ATOM 1047 CA ARG A 72 2.921 8.364 6.160 1.00 0.00 C ATOM 1048 C ARG A 72 3.764 9.482 5.559 1.00 0.00 C ATOM 1049 O ARG A 72 3.245 10.423 4.958 1.00 0.00 O ATOM 1050 CB ARG A 72 3.099 8.337 7.686 1.00 0.00 C ATOM 1051 CG ARG A 72 2.375 9.455 8.439 1.00 0.00 C ATOM 1052 CD ARG A 72 1.307 8.826 9.328 1.00 0.00 C ATOM 1053 NE ARG A 72 0.258 8.237 8.492 1.00 0.00 N ATOM 1054 CZ ARG A 72 -0.497 7.174 8.795 1.00 0.00 C ATOM 1055 NH1 ARG A 72 0.016 6.122 9.430 1.00 0.00 N ATOM 1056 NH2 ARG A 72 -1.778 7.139 8.447 1.00 0.00 N ATOM 0 H ARG A 72 3.640 6.422 6.356 1.00 0.00 H new ATOM 0 HA ARG A 72 1.874 8.537 5.910 1.00 0.00 H new ATOM 0 HB2 ARG A 72 2.744 7.377 8.062 1.00 0.00 H new ATOM 0 HB3 ARG A 72 4.163 8.395 7.914 1.00 0.00 H new ATOM 0 HG2 ARG A 72 3.082 10.025 9.042 1.00 0.00 H new ATOM 0 HG3 ARG A 72 1.920 10.153 7.736 1.00 0.00 H new ATOM 0 HD2 ARG A 72 1.753 8.061 9.963 1.00 0.00 H new ATOM 0 HD3 ARG A 72 0.879 9.580 9.989 1.00 0.00 H new ATOM 0 HE ARG A 72 0.086 8.681 7.590 1.00 0.00 H new ATOM 0 HH11 ARG A 72 1.001 6.117 9.695 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -0.576 5.322 9.652 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -2.192 7.925 7.946 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -2.348 6.326 8.681 1.00 0.00 H new ATOM 1070 N ASP A 73 5.073 9.319 5.760 1.00 0.00 N ATOM 1071 CA ASP A 73 6.152 10.250 5.532 1.00 0.00 C ATOM 1072 C ASP A 73 6.358 10.614 4.069 1.00 0.00 C ATOM 1073 O ASP A 73 6.626 11.781 3.769 1.00 0.00 O ATOM 1074 CB ASP A 73 7.384 9.550 6.105 1.00 0.00 C ATOM 1075 CG ASP A 73 8.663 10.257 5.728 1.00 0.00 C ATOM 1076 OD1 ASP A 73 8.964 11.276 6.383 1.00 0.00 O ATOM 1077 OD2 ASP A 73 9.272 9.822 4.728 1.00 0.00 O ATOM 0 H ASP A 73 5.428 8.435 6.125 1.00 0.00 H new ATOM 0 HA ASP A 73 5.937 11.207 6.007 1.00 0.00 H new ATOM 0 HB2 ASP A 73 7.302 9.503 7.191 1.00 0.00 H new ATOM 0 HB3 ASP A 73 7.418 8.522 5.744 1.00 0.00 H new ATOM 1082 N PHE A 74 6.278 9.622 3.180 1.00 0.00 N ATOM 1083 CA PHE A 74 6.534 9.765 1.749 1.00 0.00 C ATOM 1084 C PHE A 74 6.063 11.106 1.190 1.00 0.00 C ATOM 1085 O PHE A 74 6.832 11.828 0.560 1.00 0.00 O ATOM 1086 CB PHE A 74 5.906 8.608 0.975 1.00 0.00 C ATOM 1087 CG PHE A 74 6.900 7.745 0.234 1.00 0.00 C ATOM 1088 CD1 PHE A 74 7.420 8.188 -0.995 1.00 0.00 C ATOM 1089 CD2 PHE A 74 7.298 6.504 0.755 1.00 0.00 C ATOM 1090 CE1 PHE A 74 8.373 7.411 -1.674 1.00 0.00 C ATOM 1091 CE2 PHE A 74 8.319 5.774 0.124 1.00 0.00 C ATOM 1092 CZ PHE A 74 8.874 6.241 -1.078 1.00 0.00 C ATOM 0 H PHE A 74 6.026 8.670 3.446 1.00 0.00 H new ATOM 0 HA PHE A 74 7.616 9.738 1.620 1.00 0.00 H new ATOM 0 HB2 PHE A 74 5.346 7.982 1.670 1.00 0.00 H new ATOM 0 HB3 PHE A 74 5.188 9.011 0.260 1.00 0.00 H new ATOM 0 HD1 PHE A 74 7.087 9.125 -1.417 1.00 0.00 H new ATOM 0 HD2 PHE A 74 6.820 6.111 1.640 1.00 0.00 H new ATOM 0 HE1 PHE A 74 8.720 7.712 -2.652 1.00 0.00 H new ATOM 0 HE2 PHE A 74 8.677 4.854 0.563 1.00 0.00 H new ATOM 0 HZ PHE A 74 9.685 5.702 -1.544 1.00 0.00 H new ATOM 1102 N PHE A 75 4.791 11.412 1.431 1.00 0.00 N ATOM 1103 CA PHE A 75 4.095 12.532 0.821 1.00 0.00 C ATOM 1104 C PHE A 75 3.908 13.683 1.812 1.00 0.00 C ATOM 1105 O PHE A 75 3.224 14.653 1.501 1.00 0.00 O ATOM 1106 CB PHE A 75 2.759 12.022 0.274 1.00 0.00 C ATOM 1107 CG PHE A 75 2.858 10.651 -0.374 1.00 0.00 C ATOM 1108 CD1 PHE A 75 3.478 10.520 -1.629 1.00 0.00 C ATOM 1109 CD2 PHE A 75 2.540 9.495 0.369 1.00 0.00 C ATOM 1110 CE1 PHE A 75 3.758 9.243 -2.144 1.00 0.00 C ATOM 1111 CE2 PHE A 75 2.741 8.219 -0.182 1.00 0.00 C ATOM 1112 CZ PHE A 75 3.378 8.096 -1.426 1.00 0.00 C ATOM 0 H PHE A 75 4.206 10.874 2.070 1.00 0.00 H new ATOM 0 HA PHE A 75 4.690 12.938 0.002 1.00 0.00 H new ATOM 0 HB2 PHE A 75 2.034 11.980 1.087 1.00 0.00 H new ATOM 0 HB3 PHE A 75 2.378 12.735 -0.457 1.00 0.00 H new ATOM 0 HD1 PHE A 75 3.739 11.401 -2.197 1.00 0.00 H new ATOM 0 HD2 PHE A 75 2.140 9.592 1.367 1.00 0.00 H new ATOM 0 HE1 PHE A 75 4.265 9.143 -3.092 1.00 0.00 H new ATOM 0 HE2 PHE A 75 2.408 7.339 0.348 1.00 0.00 H new ATOM 0 HZ PHE A 75 3.577 7.116 -1.834 1.00 0.00 H new ATOM 1122 N LYS A 76 4.461 13.558 3.025 1.00 0.00 N ATOM 1123 CA LYS A 76 4.324 14.532 4.096 1.00 0.00 C ATOM 1124 C LYS A 76 5.706 15.149 4.243 1.00 0.00 C ATOM 1125 O LYS A 76 6.506 14.721 5.080 1.00 0.00 O ATOM 1126 CB LYS A 76 3.883 13.803 5.372 1.00 0.00 C ATOM 1127 CG LYS A 76 2.367 13.571 5.492 1.00 0.00 C ATOM 1128 CD LYS A 76 1.693 13.082 4.199 1.00 0.00 C ATOM 1129 CE LYS A 76 0.400 12.308 4.483 1.00 0.00 C ATOM 1130 NZ LYS A 76 0.599 10.862 4.270 1.00 0.00 N ATOM 0 H LYS A 76 5.029 12.753 3.288 1.00 0.00 H new ATOM 0 HA LYS A 76 3.579 15.302 3.896 1.00 0.00 H new ATOM 0 HB2 LYS A 76 4.388 12.838 5.415 1.00 0.00 H new ATOM 0 HB3 LYS A 76 4.218 14.377 6.236 1.00 0.00 H new ATOM 0 HG2 LYS A 76 2.185 12.841 6.280 1.00 0.00 H new ATOM 0 HG3 LYS A 76 1.893 14.502 5.804 1.00 0.00 H new ATOM 0 HD2 LYS A 76 1.471 13.937 3.560 1.00 0.00 H new ATOM 0 HD3 LYS A 76 2.384 12.444 3.649 1.00 0.00 H new ATOM 0 HE2 LYS A 76 0.080 12.489 5.509 1.00 0.00 H new ATOM 0 HE3 LYS A 76 -0.396 12.670 3.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -0.179 10.335 4.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 0.613 10.660 3.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 1.503 10.570 4.693 1.00 0.00 H new ATOM 1144 N LYS A 77 6.041 16.091 3.365 1.00 0.00 N ATOM 1145 CA LYS A 77 7.386 16.601 3.239 1.00 0.00 C ATOM 1146 C LYS A 77 7.315 17.878 2.412 1.00 0.00 C ATOM 1147 O LYS A 77 6.216 18.114 1.856 1.00 0.00 O ATOM 1148 CB LYS A 77 8.237 15.524 2.556 1.00 0.00 C ATOM 1149 CG LYS A 77 9.684 15.555 3.059 1.00 0.00 C ATOM 1150 CD LYS A 77 10.279 14.145 3.030 1.00 0.00 C ATOM 1151 CE LYS A 77 10.049 13.358 4.333 1.00 0.00 C ATOM 1152 NZ LYS A 77 8.636 13.238 4.738 1.00 0.00 N ATOM 1153 OXT LYS A 77 8.349 18.574 2.352 1.00 0.00 O ATOM 0 H LYS A 77 5.376 16.519 2.721 1.00 0.00 H new ATOM 0 HA LYS A 77 7.839 16.833 4.203 1.00 0.00 H new ATOM 0 HB2 LYS A 77 7.805 14.542 2.746 1.00 0.00 H new ATOM 0 HB3 LYS A 77 8.222 15.676 1.477 1.00 0.00 H new ATOM 0 HG2 LYS A 77 10.280 16.223 2.437 1.00 0.00 H new ATOM 0 HG3 LYS A 77 9.716 15.951 4.074 1.00 0.00 H new ATOM 0 HD2 LYS A 77 9.843 13.592 2.198 1.00 0.00 H new ATOM 0 HD3 LYS A 77 11.350 14.214 2.840 1.00 0.00 H new ATOM 0 HE2 LYS A 77 10.466 12.358 4.216 1.00 0.00 H new ATOM 0 HE3 LYS A 77 10.604 13.842 5.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 8.577 12.739 5.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 8.221 14.187 4.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 8.112 12.703 4.016 1.00 0.00 H new TER 1167 LYS A 77 HETATM 1168 FE1 SF4 A 78 2.482 -3.876 -4.625 1.00 0.00 FE HETATM 1169 FE2 SF4 A 78 1.390 -4.509 -6.877 1.00 0.00 FE HETATM 1170 FE3 SF4 A 78 0.193 -3.055 -5.356 1.00 0.00 FE HETATM 1171 FE4 SF4 A 78 0.528 -5.540 -4.757 1.00 0.00 FE HETATM 1172 S1 SF4 A 78 2.503 -5.915 -5.626 1.00 0.00 S HETATM 1173 S2 SF4 A 78 2.050 -2.564 -6.378 1.00 0.00 S HETATM 1174 S3 SF4 A 78 0.642 -3.822 -3.459 1.00 0.00 S HETATM 1175 S4 SF4 A 78 -0.712 -4.974 -6.353 1.00 0.00 S HETATM 1176 FE1 SF4 A 79 -7.345 3.759 -2.337 1.00 0.00 FE HETATM 1177 FE2 SF4 A 79 -7.238 3.129 0.159 1.00 0.00 FE HETATM 1178 FE3 SF4 A 79 -9.036 2.179 -1.251 1.00 0.00 FE HETATM 1179 FE4 SF4 A 79 -6.692 1.349 -1.504 1.00 0.00 FE HETATM 1180 S1 SF4 A 79 -5.500 3.172 -1.163 1.00 0.00 S HETATM 1181 S2 SF4 A 79 -8.807 4.279 -0.670 1.00 0.00 S HETATM 1182 S3 SF4 A 79 -8.110 1.861 -3.071 1.00 0.00 S HETATM 1183 S4 SF4 A 79 -7.758 1.041 0.293 1.00 0.00 S