USER MOD reduce.3.24.130724 H: found=0, std=0, add=560, rem=0, adj=18 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 1 ALA N :NH3+ -121:sc= -0.393! (180deg=0.138) USER MOD Set 1.2: A 56 HIS : no HE2:sc= 1.36 K(o=0.97,f=-16!) USER MOD Single : A 2 TYR OH : rot 32:sc= 1.21 USER MOD Single : A 5 THR OG1 : rot -78:sc= 0.804 USER MOD Single : A 11 THR OG1 : rot 54:sc= 0.193 USER MOD Single : A 12 LYS NZ :NH3+ -151:sc= 3.17 (180deg=0.759) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 37:sc= 0.534 USER MOD Single : A 26 HIS : no HD1:sc= -0.945 X(o=-0.95,f=-0.69) USER MOD Single : A 31 GLN : amide:sc= -0.102 K(o=-0.1,f=-4.9!) USER MOD Single : A 32 TYR OH : rot 61:sc= 1.29 USER MOD Single : A 33 TYR OH : rot -123:sc= 1.29 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 101:sc= 1.25 USER MOD Single : A 65 LYS NZ :NH3+ -172:sc= 0.718! (180deg=0.401!) USER MOD Single : A 66 SER OG : rot 101:sc= 1.12 USER MOD Single : A 67 TYR OH : rot -150:sc= 1.26 USER MOD Single : A 69 GLN :FLIP amide:sc= -0.0351 F(o=-0.77,f=-0.035) USER MOD Single : A 70 LYS NZ :NH3+ -138:sc= 2.88 (180deg=1.87) USER MOD Single : A 71 ASN : amide:sc= -0.812! C(o=-0.81!,f=-1.5!) USER MOD Single : A 76 LYS NZ :NH3+ 169:sc= 1.8! (180deg=1.26) USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 2.41 (180deg=2.41) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -7.435 2.575 7.379 1.00 0.00 N ATOM 2 CA ALA A 1 -6.449 2.941 6.353 1.00 0.00 C ATOM 3 C ALA A 1 -5.492 1.772 6.211 1.00 0.00 C ATOM 4 O ALA A 1 -5.251 1.094 7.209 1.00 0.00 O ATOM 5 CB ALA A 1 -5.712 4.215 6.760 1.00 0.00 C ATOM 0 H1 ALA A 1 -8.390 2.603 6.968 1.00 0.00 H new ATOM 0 H2 ALA A 1 -7.235 1.615 7.726 1.00 0.00 H new ATOM 0 H3 ALA A 1 -7.379 3.248 8.170 1.00 0.00 H new ATOM 0 HA ALA A 1 -6.934 3.144 5.398 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.984 4.476 5.992 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -6.428 5.029 6.873 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -5.197 4.051 7.707 1.00 0.00 H new ATOM 13 N TYR A 2 -4.995 1.501 5.002 1.00 0.00 N ATOM 14 CA TYR A 2 -4.182 0.325 4.736 1.00 0.00 C ATOM 15 C TYR A 2 -2.813 0.751 4.241 1.00 0.00 C ATOM 16 O TYR A 2 -2.668 1.811 3.634 1.00 0.00 O ATOM 17 CB TYR A 2 -4.836 -0.574 3.681 1.00 0.00 C ATOM 18 CG TYR A 2 -6.317 -0.829 3.856 1.00 0.00 C ATOM 19 CD1 TYR A 2 -7.238 0.116 3.372 1.00 0.00 C ATOM 20 CD2 TYR A 2 -6.777 -2.051 4.381 1.00 0.00 C ATOM 21 CE1 TYR A 2 -8.612 -0.162 3.401 1.00 0.00 C ATOM 22 CE2 TYR A 2 -8.156 -2.330 4.400 1.00 0.00 C ATOM 23 CZ TYR A 2 -9.069 -1.401 3.872 1.00 0.00 C ATOM 24 OH TYR A 2 -10.388 -1.726 3.779 1.00 0.00 O ATOM 0 H TYR A 2 -5.148 2.093 4.185 1.00 0.00 H new ATOM 0 HA TYR A 2 -4.089 -0.237 5.665 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -4.678 -0.125 2.701 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -4.320 -1.534 3.679 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -6.887 1.058 2.977 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -6.073 -2.773 4.768 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.319 0.579 3.060 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -8.513 -3.258 4.821 1.00 0.00 H new ATOM 0 HH TYR A 2 -10.774 -1.304 2.983 1.00 0.00 H new ATOM 34 N VAL A 3 -1.820 -0.099 4.495 1.00 0.00 N ATOM 35 CA VAL A 3 -0.448 0.110 4.077 1.00 0.00 C ATOM 36 C VAL A 3 0.111 -1.151 3.412 1.00 0.00 C ATOM 37 O VAL A 3 -0.148 -2.272 3.848 1.00 0.00 O ATOM 38 CB VAL A 3 0.389 0.574 5.280 1.00 0.00 C ATOM 39 CG1 VAL A 3 1.879 0.519 4.949 1.00 0.00 C ATOM 40 CG2 VAL A 3 0.009 2.016 5.634 1.00 0.00 C ATOM 0 H VAL A 3 -1.957 -0.969 5.009 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.404 0.897 3.324 1.00 0.00 H new ATOM 0 HB VAL A 3 0.188 -0.087 6.123 1.00 0.00 H new ATOM 0 HG11 VAL A 3 2.456 0.851 5.812 1.00 0.00 H new ATOM 0 HG12 VAL A 3 2.158 -0.504 4.698 1.00 0.00 H new ATOM 0 HG13 VAL A 3 2.088 1.171 4.101 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.600 2.349 6.487 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.206 2.664 4.780 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.050 2.061 5.887 1.00 0.00 H new ATOM 50 N ILE A 4 0.887 -0.918 2.349 1.00 0.00 N ATOM 51 CA ILE A 4 1.718 -1.876 1.636 1.00 0.00 C ATOM 52 C ILE A 4 3.063 -1.961 2.356 1.00 0.00 C ATOM 53 O ILE A 4 3.580 -0.946 2.827 1.00 0.00 O ATOM 54 CB ILE A 4 1.851 -1.455 0.156 1.00 0.00 C ATOM 55 CG1 ILE A 4 2.978 -2.186 -0.586 1.00 0.00 C ATOM 56 CG2 ILE A 4 1.919 0.058 -0.063 1.00 0.00 C ATOM 57 CD1 ILE A 4 4.360 -1.524 -0.491 1.00 0.00 C ATOM 0 H ILE A 4 0.951 0.014 1.940 1.00 0.00 H new ATOM 0 HA ILE A 4 1.270 -2.869 1.633 1.00 0.00 H new ATOM 0 HB ILE A 4 0.913 -1.780 -0.293 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.051 -3.200 -0.194 1.00 0.00 H new ATOM 0 HG13 ILE A 4 2.704 -2.270 -1.638 1.00 0.00 H new ATOM 0 HG21 ILE A 4 2.012 0.268 -1.129 1.00 0.00 H new ATOM 0 HG22 ILE A 4 1.010 0.522 0.320 1.00 0.00 H new ATOM 0 HG23 ILE A 4 2.783 0.463 0.463 1.00 0.00 H new ATOM 0 HD11 ILE A 4 5.086 -2.116 -1.047 1.00 0.00 H new ATOM 0 HD12 ILE A 4 4.312 -0.520 -0.912 1.00 0.00 H new ATOM 0 HD13 ILE A 4 4.664 -1.465 0.554 1.00 0.00 H new ATOM 69 N THR A 5 3.607 -3.176 2.459 1.00 0.00 N ATOM 70 CA THR A 5 4.757 -3.466 3.292 1.00 0.00 C ATOM 71 C THR A 5 5.996 -3.862 2.490 1.00 0.00 C ATOM 72 O THR A 5 6.801 -3.003 2.139 1.00 0.00 O ATOM 73 CB THR A 5 4.356 -4.563 4.288 1.00 0.00 C ATOM 74 OG1 THR A 5 3.757 -5.655 3.600 1.00 0.00 O ATOM 75 CG2 THR A 5 3.383 -3.998 5.321 1.00 0.00 C ATOM 0 H THR A 5 3.251 -3.989 1.957 1.00 0.00 H new ATOM 0 HA THR A 5 5.043 -2.557 3.821 1.00 0.00 H new ATOM 0 HB THR A 5 5.250 -4.919 4.800 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.828 -5.433 3.380 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.103 -4.782 6.024 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.860 -3.180 5.861 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.491 -3.628 4.816 1.00 0.00 H new ATOM 83 N GLU A 6 6.149 -5.164 2.233 1.00 0.00 N ATOM 84 CA GLU A 6 7.386 -5.746 1.726 1.00 0.00 C ATOM 85 C GLU A 6 7.202 -6.741 0.567 1.00 0.00 C ATOM 86 O GLU A 6 7.824 -6.539 -0.475 1.00 0.00 O ATOM 87 CB GLU A 6 8.163 -6.238 2.954 1.00 0.00 C ATOM 88 CG GLU A 6 9.496 -6.914 2.665 1.00 0.00 C ATOM 89 CD GLU A 6 10.385 -6.880 3.906 1.00 0.00 C ATOM 90 OE1 GLU A 6 10.790 -5.757 4.275 1.00 0.00 O ATOM 91 OE2 GLU A 6 10.591 -7.945 4.523 1.00 0.00 O ATOM 0 H GLU A 6 5.406 -5.848 2.374 1.00 0.00 H new ATOM 0 HA GLU A 6 7.991 -5.001 1.209 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.343 -5.388 3.612 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.533 -6.938 3.503 1.00 0.00 H new ATOM 0 HG2 GLU A 6 9.329 -7.946 2.356 1.00 0.00 H new ATOM 0 HG3 GLU A 6 9.995 -6.411 1.837 1.00 0.00 H new ATOM 98 N PRO A 7 6.351 -7.781 0.656 1.00 0.00 N ATOM 99 CA PRO A 7 6.216 -8.764 -0.418 1.00 0.00 C ATOM 100 C PRO A 7 5.796 -8.151 -1.760 1.00 0.00 C ATOM 101 O PRO A 7 6.080 -8.716 -2.812 1.00 0.00 O ATOM 102 CB PRO A 7 5.194 -9.794 0.072 1.00 0.00 C ATOM 103 CG PRO A 7 5.272 -9.664 1.592 1.00 0.00 C ATOM 104 CD PRO A 7 5.524 -8.170 1.784 1.00 0.00 C ATOM 0 HA PRO A 7 7.185 -9.220 -0.623 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.193 -9.577 -0.300 1.00 0.00 H new ATOM 0 HB3 PRO A 7 5.446 -10.801 -0.260 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.349 -9.985 2.075 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.077 -10.268 2.010 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.589 -7.611 1.799 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.029 -7.973 2.730 1.00 0.00 H new ATOM 112 N CYS A 8 5.122 -6.996 -1.724 1.00 0.00 N ATOM 113 CA CYS A 8 4.792 -6.213 -2.906 1.00 0.00 C ATOM 114 C CYS A 8 6.032 -5.869 -3.741 1.00 0.00 C ATOM 115 O CYS A 8 5.950 -5.821 -4.969 1.00 0.00 O ATOM 116 CB CYS A 8 4.110 -4.935 -2.471 1.00 0.00 C ATOM 117 SG CYS A 8 4.122 -3.577 -3.681 1.00 0.00 S ATOM 0 H CYS A 8 4.788 -6.578 -0.856 1.00 0.00 H new ATOM 0 HA CYS A 8 4.132 -6.813 -3.533 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.074 -5.165 -2.222 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.587 -4.585 -1.556 1.00 0.00 H new ATOM 122 N ILE A 9 7.165 -5.585 -3.087 1.00 0.00 N ATOM 123 CA ILE A 9 8.311 -5.020 -3.777 1.00 0.00 C ATOM 124 C ILE A 9 8.964 -6.012 -4.740 1.00 0.00 C ATOM 125 O ILE A 9 9.805 -6.827 -4.369 1.00 0.00 O ATOM 126 CB ILE A 9 9.260 -4.265 -2.826 1.00 0.00 C ATOM 127 CG1 ILE A 9 8.520 -3.035 -2.253 1.00 0.00 C ATOM 128 CG2 ILE A 9 10.498 -3.756 -3.583 1.00 0.00 C ATOM 129 CD1 ILE A 9 8.009 -3.241 -0.842 1.00 0.00 C ATOM 0 H ILE A 9 7.304 -5.739 -2.088 1.00 0.00 H new ATOM 0 HA ILE A 9 7.947 -4.235 -4.440 1.00 0.00 H new ATOM 0 HB ILE A 9 9.570 -4.947 -2.035 1.00 0.00 H new ATOM 0 HG12 ILE A 9 9.193 -2.178 -2.266 1.00 0.00 H new ATOM 0 HG13 ILE A 9 7.680 -2.791 -2.903 1.00 0.00 H new ATOM 0 HG21 ILE A 9 11.154 -3.226 -2.893 1.00 0.00 H new ATOM 0 HG22 ILE A 9 11.033 -4.601 -4.016 1.00 0.00 H new ATOM 0 HG23 ILE A 9 10.185 -3.079 -4.378 1.00 0.00 H new ATOM 0 HD11 ILE A 9 7.501 -2.338 -0.504 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.311 -4.078 -0.826 1.00 0.00 H new ATOM 0 HD13 ILE A 9 8.847 -3.455 -0.179 1.00 0.00 H new ATOM 141 N GLY A 10 8.567 -5.886 -6.006 1.00 0.00 N ATOM 142 CA GLY A 10 9.108 -6.484 -7.190 1.00 0.00 C ATOM 143 C GLY A 10 8.937 -5.395 -8.249 1.00 0.00 C ATOM 144 O GLY A 10 8.555 -4.266 -7.943 1.00 0.00 O ATOM 0 H GLY A 10 7.769 -5.293 -6.233 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.155 -6.756 -7.060 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.573 -7.394 -7.460 1.00 0.00 H new ATOM 148 N THR A 11 9.208 -5.745 -9.493 1.00 0.00 N ATOM 149 CA THR A 11 9.257 -4.871 -10.641 1.00 0.00 C ATOM 150 C THR A 11 7.873 -4.327 -11.000 1.00 0.00 C ATOM 151 O THR A 11 7.090 -5.060 -11.604 1.00 0.00 O ATOM 152 CB THR A 11 9.814 -5.732 -11.784 1.00 0.00 C ATOM 153 OG1 THR A 11 9.414 -7.083 -11.615 1.00 0.00 O ATOM 154 CG2 THR A 11 11.340 -5.667 -11.837 1.00 0.00 C ATOM 0 H THR A 11 9.413 -6.713 -9.740 1.00 0.00 H new ATOM 0 HA THR A 11 9.878 -3.997 -10.443 1.00 0.00 H new ATOM 0 HB THR A 11 9.415 -5.339 -12.719 1.00 0.00 H new ATOM 0 HG1 THR A 11 8.439 -7.126 -11.521 1.00 0.00 H new ATOM 0 HG21 THR A 11 11.702 -6.287 -12.657 1.00 0.00 H new ATOM 0 HG22 THR A 11 11.655 -4.636 -11.996 1.00 0.00 H new ATOM 0 HG23 THR A 11 11.753 -6.032 -10.896 1.00 0.00 H new ATOM 162 N LYS A 12 7.608 -3.051 -10.696 1.00 0.00 N ATOM 163 CA LYS A 12 6.458 -2.251 -11.121 1.00 0.00 C ATOM 164 C LYS A 12 5.092 -2.754 -10.645 1.00 0.00 C ATOM 165 O LYS A 12 4.386 -2.032 -9.941 1.00 0.00 O ATOM 166 CB LYS A 12 6.491 -2.041 -12.646 1.00 0.00 C ATOM 167 CG LYS A 12 7.265 -0.767 -12.997 1.00 0.00 C ATOM 168 CD LYS A 12 6.319 0.438 -12.880 1.00 0.00 C ATOM 169 CE LYS A 12 7.057 1.780 -12.918 1.00 0.00 C ATOM 170 NZ LYS A 12 7.766 2.058 -11.656 1.00 0.00 N ATOM 0 H LYS A 12 8.240 -2.513 -10.103 1.00 0.00 H new ATOM 0 HA LYS A 12 6.568 -1.292 -10.615 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.957 -2.901 -13.127 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.474 -1.973 -13.031 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.115 -0.645 -12.326 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.665 -0.836 -14.009 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.594 0.405 -13.693 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.758 0.364 -11.949 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.771 1.778 -13.742 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.344 2.580 -13.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.824 3.086 -11.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.249 1.625 -10.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.726 1.660 -11.702 1.00 0.00 H new ATOM 184 N CYS A 13 4.707 -3.955 -11.081 1.00 0.00 N ATOM 185 CA CYS A 13 3.443 -4.619 -10.804 1.00 0.00 C ATOM 186 C CYS A 13 2.251 -3.879 -11.433 1.00 0.00 C ATOM 187 O CYS A 13 1.904 -4.181 -12.571 1.00 0.00 O ATOM 188 CB CYS A 13 3.297 -4.910 -9.334 1.00 0.00 C ATOM 189 SG CYS A 13 1.693 -5.601 -8.895 1.00 0.00 S ATOM 0 H CYS A 13 5.313 -4.522 -11.675 1.00 0.00 H new ATOM 0 HA CYS A 13 3.447 -5.592 -11.296 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.079 -5.606 -9.030 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.453 -3.989 -8.772 1.00 0.00 H new ATOM 194 N ALA A 14 1.651 -2.925 -10.705 1.00 0.00 N ATOM 195 CA ALA A 14 0.387 -2.233 -10.977 1.00 0.00 C ATOM 196 C ALA A 14 -0.733 -2.927 -10.189 1.00 0.00 C ATOM 197 O ALA A 14 -0.524 -3.270 -9.022 1.00 0.00 O ATOM 198 CB ALA A 14 0.086 -2.065 -12.478 1.00 0.00 C ATOM 0 H ALA A 14 2.075 -2.592 -9.839 1.00 0.00 H new ATOM 0 HA ALA A 14 0.467 -1.203 -10.628 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.864 -1.545 -12.603 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.881 -1.485 -12.946 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.027 -3.046 -12.949 1.00 0.00 H new ATOM 204 N SER A 15 -1.910 -3.125 -10.796 1.00 0.00 N ATOM 205 CA SER A 15 -3.102 -3.757 -10.236 1.00 0.00 C ATOM 206 C SER A 15 -3.807 -2.840 -9.232 1.00 0.00 C ATOM 207 O SER A 15 -4.987 -2.533 -9.381 1.00 0.00 O ATOM 208 CB SER A 15 -2.808 -5.149 -9.661 1.00 0.00 C ATOM 209 OG SER A 15 -2.099 -5.933 -10.602 1.00 0.00 O ATOM 0 H SER A 15 -2.061 -2.825 -11.759 1.00 0.00 H new ATOM 0 HA SER A 15 -3.799 -3.915 -11.059 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.226 -5.055 -8.744 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.742 -5.644 -9.396 1.00 0.00 H new ATOM 0 HG SER A 15 -1.917 -6.817 -10.220 1.00 0.00 H new ATOM 215 N CYS A 16 -3.086 -2.421 -8.192 1.00 0.00 N ATOM 216 CA CYS A 16 -3.593 -1.551 -7.136 1.00 0.00 C ATOM 217 C CYS A 16 -3.805 -0.111 -7.637 1.00 0.00 C ATOM 218 O CYS A 16 -4.634 0.612 -7.087 1.00 0.00 O ATOM 219 CB CYS A 16 -2.694 -1.642 -5.917 1.00 0.00 C ATOM 220 SG CYS A 16 -0.932 -1.433 -6.229 1.00 0.00 S ATOM 0 H CYS A 16 -2.110 -2.685 -8.059 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.582 -1.895 -6.833 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.009 -0.885 -5.198 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.848 -2.613 -5.446 1.00 0.00 H new ATOM 225 N VAL A 17 -3.097 0.317 -8.691 1.00 0.00 N ATOM 226 CA VAL A 17 -3.226 1.672 -9.222 1.00 0.00 C ATOM 227 C VAL A 17 -4.544 1.880 -9.962 1.00 0.00 C ATOM 228 O VAL A 17 -5.300 2.798 -9.643 1.00 0.00 O ATOM 229 CB VAL A 17 -1.953 2.126 -9.968 1.00 0.00 C ATOM 230 CG1 VAL A 17 -1.558 1.251 -11.160 1.00 0.00 C ATOM 231 CG2 VAL A 17 -2.058 3.582 -10.438 1.00 0.00 C ATOM 0 H VAL A 17 -2.425 -0.264 -9.193 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.294 2.363 -8.382 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.166 2.022 -9.221 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.653 1.649 -11.619 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.374 0.232 -10.818 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.365 1.248 -11.892 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -1.142 3.863 -10.958 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.906 3.686 -11.114 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.200 4.233 -9.576 1.00 0.00 H new ATOM 241 N GLU A 18 -4.870 1.015 -10.915 1.00 0.00 N ATOM 242 CA GLU A 18 -5.985 1.199 -11.832 1.00 0.00 C ATOM 243 C GLU A 18 -7.371 0.970 -11.199 1.00 0.00 C ATOM 244 O GLU A 18 -8.346 0.791 -11.927 1.00 0.00 O ATOM 245 CB GLU A 18 -5.739 0.354 -13.089 1.00 0.00 C ATOM 246 CG GLU A 18 -5.506 -1.133 -12.788 1.00 0.00 C ATOM 247 CD GLU A 18 -4.032 -1.520 -12.684 1.00 0.00 C ATOM 248 OE1 GLU A 18 -3.382 -1.065 -11.719 1.00 0.00 O ATOM 249 OE2 GLU A 18 -3.557 -2.282 -13.549 1.00 0.00 O ATOM 0 H GLU A 18 -4.355 0.149 -11.074 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.019 2.251 -12.115 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.595 0.452 -13.757 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -4.873 0.750 -13.620 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -6.005 -1.387 -11.853 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -5.974 -1.730 -13.571 1.00 0.00 H new ATOM 256 N VAL A 19 -7.474 0.995 -9.865 1.00 0.00 N ATOM 257 CA VAL A 19 -8.712 0.761 -9.129 1.00 0.00 C ATOM 258 C VAL A 19 -9.003 1.813 -8.049 1.00 0.00 C ATOM 259 O VAL A 19 -10.153 1.909 -7.621 1.00 0.00 O ATOM 260 CB VAL A 19 -8.722 -0.653 -8.522 1.00 0.00 C ATOM 261 CG1 VAL A 19 -8.753 -1.752 -9.597 1.00 0.00 C ATOM 262 CG2 VAL A 19 -7.550 -0.891 -7.560 1.00 0.00 C ATOM 0 H VAL A 19 -6.677 1.183 -9.257 1.00 0.00 H new ATOM 0 HA VAL A 19 -9.516 0.851 -9.860 1.00 0.00 H new ATOM 0 HB VAL A 19 -9.646 -0.713 -7.947 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -8.759 -2.731 -9.117 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -9.651 -1.641 -10.205 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -7.871 -1.665 -10.232 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -7.606 -1.904 -7.161 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -6.609 -0.763 -8.095 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -7.601 -0.175 -6.740 1.00 0.00 H new ATOM 272 N CYS A 20 -8.015 2.576 -7.559 1.00 0.00 N ATOM 273 CA CYS A 20 -8.273 3.461 -6.423 1.00 0.00 C ATOM 274 C CYS A 20 -9.269 4.561 -6.837 1.00 0.00 C ATOM 275 O CYS A 20 -9.069 5.197 -7.871 1.00 0.00 O ATOM 276 CB CYS A 20 -6.988 4.023 -5.864 1.00 0.00 C ATOM 277 SG CYS A 20 -7.056 5.026 -4.344 1.00 0.00 S ATOM 0 H CYS A 20 -7.061 2.597 -7.920 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.728 2.886 -5.617 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.315 3.186 -5.677 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.529 4.633 -6.642 1.00 0.00 H new ATOM 282 N PRO A 21 -10.352 4.780 -6.066 1.00 0.00 N ATOM 283 CA PRO A 21 -11.372 5.790 -6.330 1.00 0.00 C ATOM 284 C PRO A 21 -10.791 7.160 -6.673 1.00 0.00 C ATOM 285 O PRO A 21 -11.289 7.847 -7.564 1.00 0.00 O ATOM 286 CB PRO A 21 -12.210 5.867 -5.049 1.00 0.00 C ATOM 287 CG PRO A 21 -12.093 4.461 -4.469 1.00 0.00 C ATOM 288 CD PRO A 21 -10.677 4.042 -4.860 1.00 0.00 C ATOM 0 HA PRO A 21 -11.960 5.508 -7.204 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -11.825 6.619 -4.361 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -13.246 6.130 -5.261 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -12.230 4.458 -3.388 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -12.842 3.789 -4.887 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -9.970 4.270 -4.062 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -10.624 2.968 -5.036 1.00 0.00 H new ATOM 296 N VAL A 22 -9.755 7.566 -5.939 1.00 0.00 N ATOM 297 CA VAL A 22 -9.018 8.791 -6.168 1.00 0.00 C ATOM 298 C VAL A 22 -7.591 8.498 -5.723 1.00 0.00 C ATOM 299 O VAL A 22 -7.379 8.263 -4.542 1.00 0.00 O ATOM 300 CB VAL A 22 -9.686 9.971 -5.430 1.00 0.00 C ATOM 301 CG1 VAL A 22 -9.958 9.734 -3.934 1.00 0.00 C ATOM 302 CG2 VAL A 22 -8.867 11.256 -5.609 1.00 0.00 C ATOM 0 H VAL A 22 -9.401 7.029 -5.147 1.00 0.00 H new ATOM 0 HA VAL A 22 -9.012 9.100 -7.213 1.00 0.00 H new ATOM 0 HB VAL A 22 -10.665 10.071 -5.898 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -10.428 10.619 -3.505 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -10.622 8.877 -3.816 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -9.017 9.538 -3.420 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -9.355 12.075 -5.081 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.866 11.109 -5.204 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -8.797 11.498 -6.669 1.00 0.00 H new ATOM 312 N ASP A 23 -6.654 8.433 -6.674 1.00 0.00 N ATOM 313 CA ASP A 23 -5.251 8.086 -6.476 1.00 0.00 C ATOM 314 C ASP A 23 -4.680 8.489 -5.119 1.00 0.00 C ATOM 315 O ASP A 23 -4.641 9.668 -4.769 1.00 0.00 O ATOM 316 CB ASP A 23 -4.402 8.765 -7.549 1.00 0.00 C ATOM 317 CG ASP A 23 -2.905 8.517 -7.378 1.00 0.00 C ATOM 318 OD1 ASP A 23 -2.560 7.519 -6.710 1.00 0.00 O ATOM 319 OD2 ASP A 23 -2.131 9.343 -7.907 1.00 0.00 O ATOM 0 H ASP A 23 -6.869 8.632 -7.651 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.214 6.998 -6.534 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -4.713 8.407 -8.530 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -4.591 9.838 -7.527 1.00 0.00 H new ATOM 324 N CYS A 24 -4.215 7.484 -4.384 1.00 0.00 N ATOM 325 CA CYS A 24 -3.416 7.640 -3.185 1.00 0.00 C ATOM 326 C CYS A 24 -2.234 6.672 -3.274 1.00 0.00 C ATOM 327 O CYS A 24 -1.670 6.332 -2.239 1.00 0.00 O ATOM 328 CB CYS A 24 -4.227 7.236 -1.951 1.00 0.00 C ATOM 329 SG CYS A 24 -5.865 7.968 -1.840 1.00 0.00 S ATOM 0 H CYS A 24 -4.393 6.508 -4.619 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.097 8.679 -3.103 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.330 6.151 -1.943 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.663 7.510 -1.059 1.00 0.00 H new ATOM 0 HG CYS A 24 -6.390 8.038 -3.027 1.00 0.00 H new ATOM 335 N ILE A 25 -1.913 6.143 -4.462 1.00 0.00 N ATOM 336 CA ILE A 25 -0.962 5.054 -4.632 1.00 0.00 C ATOM 337 C ILE A 25 0.171 5.541 -5.538 1.00 0.00 C ATOM 338 O ILE A 25 -0.007 5.790 -6.727 1.00 0.00 O ATOM 339 CB ILE A 25 -1.651 3.729 -5.017 1.00 0.00 C ATOM 340 CG1 ILE A 25 -2.190 3.605 -6.444 1.00 0.00 C ATOM 341 CG2 ILE A 25 -2.739 3.307 -4.015 1.00 0.00 C ATOM 342 CD1 ILE A 25 -3.450 4.427 -6.752 1.00 0.00 C ATOM 0 H ILE A 25 -2.316 6.469 -5.340 1.00 0.00 H new ATOM 0 HA ILE A 25 -0.493 4.784 -3.686 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.810 3.037 -4.974 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -1.404 3.905 -7.137 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -2.406 2.555 -6.642 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -3.188 2.368 -4.339 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.294 3.175 -3.029 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.507 4.078 -3.966 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.745 4.266 -7.789 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -4.259 4.115 -6.091 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -3.241 5.485 -6.595 1.00 0.00 H new ATOM 354 N HIS A 26 1.357 5.696 -4.951 1.00 0.00 N ATOM 355 CA HIS A 26 2.480 6.403 -5.547 1.00 0.00 C ATOM 356 C HIS A 26 3.695 5.535 -5.831 1.00 0.00 C ATOM 357 O HIS A 26 4.028 4.674 -5.031 1.00 0.00 O ATOM 358 CB HIS A 26 2.856 7.452 -4.503 1.00 0.00 C ATOM 359 CG HIS A 26 1.692 8.388 -4.239 1.00 0.00 C ATOM 360 ND1 HIS A 26 1.056 9.158 -5.192 1.00 0.00 N ATOM 361 CD2 HIS A 26 0.870 8.359 -3.140 1.00 0.00 C ATOM 362 CE1 HIS A 26 -0.089 9.616 -4.658 1.00 0.00 C ATOM 363 NE2 HIS A 26 -0.241 9.165 -3.404 1.00 0.00 N ATOM 0 H HIS A 26 1.564 5.323 -4.025 1.00 0.00 H new ATOM 0 HA HIS A 26 2.187 6.800 -6.519 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.151 6.960 -3.576 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.717 8.024 -4.849 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.051 7.808 -2.229 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.791 10.259 -5.169 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -1.013 9.369 -2.770 1.00 0.00 H new ATOM 371 N GLU A 27 4.437 5.807 -6.903 1.00 0.00 N ATOM 372 CA GLU A 27 5.731 5.159 -7.104 1.00 0.00 C ATOM 373 C GLU A 27 6.755 5.814 -6.193 1.00 0.00 C ATOM 374 O GLU A 27 7.566 6.643 -6.600 1.00 0.00 O ATOM 375 CB GLU A 27 6.164 5.221 -8.553 1.00 0.00 C ATOM 376 CG GLU A 27 5.315 4.264 -9.383 1.00 0.00 C ATOM 377 CD GLU A 27 5.651 4.361 -10.860 1.00 0.00 C ATOM 378 OE1 GLU A 27 6.864 4.396 -11.169 1.00 0.00 O ATOM 379 OE2 GLU A 27 4.697 4.318 -11.664 1.00 0.00 O ATOM 0 H GLU A 27 4.169 6.463 -7.637 1.00 0.00 H new ATOM 0 HA GLU A 27 5.645 4.102 -6.850 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.058 6.238 -8.931 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.218 4.956 -8.640 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.475 3.242 -9.039 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.259 4.489 -9.233 1.00 0.00 H new ATOM 386 N GLY A 28 6.678 5.416 -4.934 1.00 0.00 N ATOM 387 CA GLY A 28 7.596 5.823 -3.891 1.00 0.00 C ATOM 388 C GLY A 28 9.022 5.415 -4.253 1.00 0.00 C ATOM 389 O GLY A 28 9.952 6.199 -4.074 1.00 0.00 O ATOM 0 H GLY A 28 5.952 4.781 -4.603 1.00 0.00 H new ATOM 0 HA2 GLY A 28 7.543 6.903 -3.752 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.308 5.365 -2.945 1.00 0.00 H new ATOM 393 N GLU A 29 9.175 4.185 -4.754 1.00 0.00 N ATOM 394 CA GLU A 29 10.441 3.625 -5.209 1.00 0.00 C ATOM 395 C GLU A 29 10.252 3.153 -6.653 1.00 0.00 C ATOM 396 O GLU A 29 10.713 3.813 -7.583 1.00 0.00 O ATOM 397 CB GLU A 29 10.867 2.503 -4.247 1.00 0.00 C ATOM 398 CG GLU A 29 11.285 3.082 -2.886 1.00 0.00 C ATOM 399 CD GLU A 29 11.124 2.076 -1.757 1.00 0.00 C ATOM 400 OE1 GLU A 29 11.398 0.884 -1.999 1.00 0.00 O ATOM 401 OE2 GLU A 29 10.676 2.511 -0.673 1.00 0.00 O ATOM 0 H GLU A 29 8.395 3.536 -4.855 1.00 0.00 H new ATOM 0 HA GLU A 29 11.246 4.360 -5.203 1.00 0.00 H new ATOM 0 HB2 GLU A 29 10.044 1.801 -4.112 1.00 0.00 H new ATOM 0 HB3 GLU A 29 11.696 1.942 -4.679 1.00 0.00 H new ATOM 0 HG2 GLU A 29 12.325 3.406 -2.935 1.00 0.00 H new ATOM 0 HG3 GLU A 29 10.685 3.966 -2.670 1.00 0.00 H new ATOM 408 N ASP A 30 9.545 2.034 -6.831 1.00 0.00 N ATOM 409 CA ASP A 30 9.192 1.482 -8.146 1.00 0.00 C ATOM 410 C ASP A 30 7.731 1.016 -8.232 1.00 0.00 C ATOM 411 O ASP A 30 7.072 1.186 -9.258 1.00 0.00 O ATOM 412 CB ASP A 30 10.124 0.315 -8.495 1.00 0.00 C ATOM 413 CG ASP A 30 9.829 -0.220 -9.890 1.00 0.00 C ATOM 414 OD1 ASP A 30 9.754 0.611 -10.824 1.00 0.00 O ATOM 415 OD2 ASP A 30 9.639 -1.448 -10.009 1.00 0.00 O ATOM 0 H ASP A 30 9.195 1.475 -6.053 1.00 0.00 H new ATOM 0 HA ASP A 30 9.313 2.292 -8.865 1.00 0.00 H new ATOM 0 HB2 ASP A 30 11.162 0.644 -8.440 1.00 0.00 H new ATOM 0 HB3 ASP A 30 10.003 -0.483 -7.762 1.00 0.00 H new ATOM 420 N GLN A 31 7.236 0.407 -7.159 1.00 0.00 N ATOM 421 CA GLN A 31 5.887 -0.100 -7.001 1.00 0.00 C ATOM 422 C GLN A 31 5.052 0.937 -6.257 1.00 0.00 C ATOM 423 O GLN A 31 5.571 1.922 -5.733 1.00 0.00 O ATOM 424 CB GLN A 31 5.918 -1.439 -6.244 1.00 0.00 C ATOM 425 CG GLN A 31 7.014 -1.559 -5.193 1.00 0.00 C ATOM 426 CD GLN A 31 7.050 -0.382 -4.232 1.00 0.00 C ATOM 427 OE1 GLN A 31 7.872 0.518 -4.392 1.00 0.00 O ATOM 428 NE2 GLN A 31 6.130 -0.376 -3.275 1.00 0.00 N ATOM 0 H GLN A 31 7.806 0.247 -6.328 1.00 0.00 H new ATOM 0 HA GLN A 31 5.435 -0.278 -7.977 1.00 0.00 H new ATOM 0 HB2 GLN A 31 4.953 -1.588 -5.760 1.00 0.00 H new ATOM 0 HB3 GLN A 31 6.039 -2.245 -6.967 1.00 0.00 H new ATOM 0 HG2 GLN A 31 6.867 -2.479 -4.627 1.00 0.00 H new ATOM 0 HG3 GLN A 31 7.980 -1.643 -5.692 1.00 0.00 H new ATOM 0 HE21 GLN A 31 5.474 -1.153 -3.193 1.00 0.00 H new ATOM 0 HE22 GLN A 31 6.079 0.406 -2.622 1.00 0.00 H new ATOM 437 N TYR A 32 3.747 0.690 -6.206 1.00 0.00 N ATOM 438 CA TYR A 32 2.795 1.639 -5.674 1.00 0.00 C ATOM 439 C TYR A 32 2.759 1.576 -4.141 1.00 0.00 C ATOM 440 O TYR A 32 2.603 0.504 -3.560 1.00 0.00 O ATOM 441 CB TYR A 32 1.449 1.396 -6.350 1.00 0.00 C ATOM 442 CG TYR A 32 1.510 1.635 -7.849 1.00 0.00 C ATOM 443 CD1 TYR A 32 1.486 2.955 -8.336 1.00 0.00 C ATOM 444 CD2 TYR A 32 1.867 0.583 -8.714 1.00 0.00 C ATOM 445 CE1 TYR A 32 1.880 3.230 -9.656 1.00 0.00 C ATOM 446 CE2 TYR A 32 2.290 0.864 -10.025 1.00 0.00 C ATOM 447 CZ TYR A 32 2.337 2.190 -10.482 1.00 0.00 C ATOM 448 OH TYR A 32 2.875 2.455 -11.704 1.00 0.00 O ATOM 0 H TYR A 32 3.326 -0.179 -6.535 1.00 0.00 H new ATOM 0 HA TYR A 32 3.091 2.664 -5.899 1.00 0.00 H new ATOM 0 HB2 TYR A 32 1.128 0.372 -6.160 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.699 2.052 -5.909 1.00 0.00 H new ATOM 0 HD1 TYR A 32 1.163 3.760 -7.692 1.00 0.00 H new ATOM 0 HD2 TYR A 32 1.816 -0.440 -8.370 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.832 4.240 -10.035 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.580 0.057 -10.682 1.00 0.00 H new ATOM 0 HH TYR A 32 3.672 3.015 -11.596 1.00 0.00 H new ATOM 458 N TYR A 33 2.928 2.743 -3.513 1.00 0.00 N ATOM 459 CA TYR A 33 2.996 3.034 -2.090 1.00 0.00 C ATOM 460 C TYR A 33 1.707 3.774 -1.723 1.00 0.00 C ATOM 461 O TYR A 33 1.477 4.858 -2.255 1.00 0.00 O ATOM 462 CB TYR A 33 4.201 3.957 -1.830 1.00 0.00 C ATOM 463 CG TYR A 33 5.391 3.246 -1.228 1.00 0.00 C ATOM 464 CD1 TYR A 33 5.428 3.021 0.157 1.00 0.00 C ATOM 465 CD2 TYR A 33 6.429 2.763 -2.045 1.00 0.00 C ATOM 466 CE1 TYR A 33 6.493 2.308 0.727 1.00 0.00 C ATOM 467 CE2 TYR A 33 7.528 2.110 -1.463 1.00 0.00 C ATOM 468 CZ TYR A 33 7.565 1.887 -0.074 1.00 0.00 C ATOM 469 OH TYR A 33 8.670 1.371 0.528 1.00 0.00 O ATOM 0 H TYR A 33 3.031 3.599 -4.058 1.00 0.00 H new ATOM 0 HA TYR A 33 3.106 2.123 -1.502 1.00 0.00 H new ATOM 0 HB2 TYR A 33 4.502 4.420 -2.770 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.894 4.762 -1.162 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.635 3.398 0.785 1.00 0.00 H new ATOM 0 HD2 TYR A 33 6.381 2.894 -3.116 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.488 2.083 1.783 1.00 0.00 H new ATOM 0 HE2 TYR A 33 8.347 1.778 -2.083 1.00 0.00 H new ATOM 0 HH TYR A 33 9.459 1.889 0.264 1.00 0.00 H new ATOM 479 N ILE A 34 0.866 3.211 -0.854 1.00 0.00 N ATOM 480 CA ILE A 34 -0.428 3.779 -0.508 1.00 0.00 C ATOM 481 C ILE A 34 -0.241 4.867 0.555 1.00 0.00 C ATOM 482 O ILE A 34 0.384 4.595 1.576 1.00 0.00 O ATOM 483 CB ILE A 34 -1.370 2.673 0.028 1.00 0.00 C ATOM 484 CG1 ILE A 34 -1.716 1.600 -1.029 1.00 0.00 C ATOM 485 CG2 ILE A 34 -2.678 3.277 0.575 1.00 0.00 C ATOM 486 CD1 ILE A 34 -2.116 0.268 -0.388 1.00 0.00 C ATOM 0 H ILE A 34 1.071 2.338 -0.368 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.876 4.218 -1.399 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.818 2.183 0.830 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.532 1.959 -1.656 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.857 1.444 -1.682 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.321 2.478 0.945 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.449 3.965 1.389 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.191 3.816 -0.222 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.350 -0.456 -1.169 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.291 -0.106 0.218 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.992 0.417 0.244 1.00 0.00 H new ATOM 498 N ASP A 35 -0.787 6.076 0.368 1.00 0.00 N ATOM 499 CA ASP A 35 -0.842 7.041 1.459 1.00 0.00 C ATOM 500 C ASP A 35 -1.985 6.603 2.376 1.00 0.00 C ATOM 501 O ASP A 35 -3.144 6.674 1.963 1.00 0.00 O ATOM 502 CB ASP A 35 -1.108 8.484 1.006 1.00 0.00 C ATOM 503 CG ASP A 35 -0.857 9.426 2.172 1.00 0.00 C ATOM 504 OD1 ASP A 35 -1.337 9.130 3.284 1.00 0.00 O ATOM 505 OD2 ASP A 35 -0.126 10.427 2.030 1.00 0.00 O ATOM 0 H ASP A 35 -1.188 6.399 -0.512 1.00 0.00 H new ATOM 0 HA ASP A 35 0.132 7.051 1.949 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.459 8.741 0.169 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.135 8.585 0.656 1.00 0.00 H new ATOM 510 N PRO A 36 -1.711 6.165 3.611 1.00 0.00 N ATOM 511 CA PRO A 36 -2.761 5.725 4.506 1.00 0.00 C ATOM 512 C PRO A 36 -3.678 6.882 4.892 1.00 0.00 C ATOM 513 O PRO A 36 -4.849 6.674 5.190 1.00 0.00 O ATOM 514 CB PRO A 36 -2.035 5.180 5.731 1.00 0.00 C ATOM 515 CG PRO A 36 -0.701 5.926 5.745 1.00 0.00 C ATOM 516 CD PRO A 36 -0.417 6.170 4.268 1.00 0.00 C ATOM 0 HA PRO A 36 -3.400 4.975 4.039 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.602 5.363 6.643 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -1.887 4.103 5.659 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -0.769 6.861 6.301 1.00 0.00 H new ATOM 0 HG3 PRO A 36 0.086 5.334 6.213 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.093 7.122 4.120 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.231 5.394 3.861 1.00 0.00 H new ATOM 524 N ASP A 37 -3.138 8.098 4.926 1.00 0.00 N ATOM 525 CA ASP A 37 -3.842 9.266 5.407 1.00 0.00 C ATOM 526 C ASP A 37 -4.724 9.828 4.293 1.00 0.00 C ATOM 527 O ASP A 37 -5.765 10.408 4.593 1.00 0.00 O ATOM 528 CB ASP A 37 -2.834 10.286 5.953 1.00 0.00 C ATOM 529 CG ASP A 37 -1.891 9.631 6.950 1.00 0.00 C ATOM 530 OD1 ASP A 37 -2.371 9.185 8.012 1.00 0.00 O ATOM 531 OD2 ASP A 37 -0.685 9.502 6.631 1.00 0.00 O ATOM 0 H ASP A 37 -2.187 8.294 4.615 1.00 0.00 H new ATOM 0 HA ASP A 37 -4.504 9.003 6.232 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -2.261 10.714 5.131 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.365 11.108 6.433 1.00 0.00 H new ATOM 536 N VAL A 38 -4.335 9.658 3.018 1.00 0.00 N ATOM 537 CA VAL A 38 -5.207 10.058 1.914 1.00 0.00 C ATOM 538 C VAL A 38 -6.195 8.935 1.560 1.00 0.00 C ATOM 539 O VAL A 38 -7.321 9.235 1.168 1.00 0.00 O ATOM 540 CB VAL A 38 -4.407 10.594 0.709 1.00 0.00 C ATOM 541 CG1 VAL A 38 -5.335 11.234 -0.334 1.00 0.00 C ATOM 542 CG2 VAL A 38 -3.425 11.686 1.155 1.00 0.00 C ATOM 0 H VAL A 38 -3.442 9.255 2.736 1.00 0.00 H new ATOM 0 HA VAL A 38 -5.813 10.902 2.244 1.00 0.00 H new ATOM 0 HB VAL A 38 -3.880 9.742 0.280 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -4.742 11.602 -1.171 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -6.047 10.490 -0.693 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -5.876 12.064 0.121 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -2.870 12.051 0.291 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -3.978 12.510 1.606 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.729 11.273 1.885 1.00 0.00 H new ATOM 552 N CYS A 39 -5.812 7.656 1.695 1.00 0.00 N ATOM 553 CA CYS A 39 -6.721 6.539 1.435 1.00 0.00 C ATOM 554 C CYS A 39 -8.038 6.694 2.212 1.00 0.00 C ATOM 555 O CYS A 39 -8.056 6.728 3.440 1.00 0.00 O ATOM 556 CB CYS A 39 -6.069 5.215 1.749 1.00 0.00 C ATOM 557 SG CYS A 39 -7.241 3.840 1.742 1.00 0.00 S ATOM 0 H CYS A 39 -4.875 7.374 1.984 1.00 0.00 H new ATOM 0 HA CYS A 39 -6.956 6.555 0.371 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.283 5.020 1.020 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.590 5.274 2.726 1.00 0.00 H new ATOM 562 N ILE A 40 -9.162 6.746 1.490 1.00 0.00 N ATOM 563 CA ILE A 40 -10.483 6.981 2.063 1.00 0.00 C ATOM 564 C ILE A 40 -11.127 5.685 2.584 1.00 0.00 C ATOM 565 O ILE A 40 -12.342 5.521 2.497 1.00 0.00 O ATOM 566 CB ILE A 40 -11.369 7.709 1.031 1.00 0.00 C ATOM 567 CG1 ILE A 40 -11.502 6.904 -0.277 1.00 0.00 C ATOM 568 CG2 ILE A 40 -10.804 9.109 0.749 1.00 0.00 C ATOM 569 CD1 ILE A 40 -12.703 7.357 -1.109 1.00 0.00 C ATOM 0 H ILE A 40 -9.175 6.624 0.477 1.00 0.00 H new ATOM 0 HA ILE A 40 -10.377 7.624 2.937 1.00 0.00 H new ATOM 0 HB ILE A 40 -12.369 7.805 1.455 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -10.591 7.015 -0.865 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -11.603 5.844 -0.042 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -11.435 9.616 0.019 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -10.783 9.686 1.674 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -9.792 9.020 0.354 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -12.758 6.763 -2.021 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -13.618 7.221 -0.532 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -12.590 8.410 -1.368 1.00 0.00 H new ATOM 581 N ASP A 41 -10.314 4.775 3.131 1.00 0.00 N ATOM 582 CA ASP A 41 -10.730 3.515 3.744 1.00 0.00 C ATOM 583 C ASP A 41 -11.772 2.747 2.918 1.00 0.00 C ATOM 584 O ASP A 41 -12.804 2.307 3.425 1.00 0.00 O ATOM 585 CB ASP A 41 -11.150 3.748 5.213 1.00 0.00 C ATOM 586 CG ASP A 41 -10.186 3.118 6.198 1.00 0.00 C ATOM 587 OD1 ASP A 41 -9.548 2.083 5.897 1.00 0.00 O ATOM 588 OD2 ASP A 41 -9.951 3.696 7.274 1.00 0.00 O ATOM 0 H ASP A 41 -9.303 4.905 3.158 1.00 0.00 H new ATOM 0 HA ASP A 41 -9.866 2.850 3.753 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -11.212 4.819 5.404 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -12.147 3.338 5.372 1.00 0.00 H new ATOM 593 N CYS A 42 -11.484 2.570 1.626 1.00 0.00 N ATOM 594 CA CYS A 42 -12.345 1.802 0.736 1.00 0.00 C ATOM 595 C CYS A 42 -12.033 0.300 0.834 1.00 0.00 C ATOM 596 O CYS A 42 -11.348 -0.137 1.759 1.00 0.00 O ATOM 597 CB CYS A 42 -12.286 2.364 -0.667 1.00 0.00 C ATOM 598 SG CYS A 42 -11.128 1.615 -1.840 1.00 0.00 S ATOM 0 H CYS A 42 -10.654 2.953 1.175 1.00 0.00 H new ATOM 0 HA CYS A 42 -13.384 1.900 1.052 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -13.286 2.295 -1.096 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -12.044 3.424 -0.591 1.00 0.00 H new ATOM 603 N GLY A 43 -12.557 -0.496 -0.099 1.00 0.00 N ATOM 604 CA GLY A 43 -12.200 -1.892 -0.290 1.00 0.00 C ATOM 605 C GLY A 43 -11.951 -2.103 -1.780 1.00 0.00 C ATOM 606 O GLY A 43 -12.912 -2.192 -2.543 1.00 0.00 O ATOM 0 H GLY A 43 -13.263 -0.172 -0.760 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -11.309 -2.142 0.287 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -13.000 -2.544 0.061 1.00 0.00 H new ATOM 610 N ALA A 44 -10.686 -2.142 -2.207 1.00 0.00 N ATOM 611 CA ALA A 44 -10.313 -2.455 -3.577 1.00 0.00 C ATOM 612 C ALA A 44 -8.861 -2.931 -3.629 1.00 0.00 C ATOM 613 O ALA A 44 -8.603 -4.120 -3.799 1.00 0.00 O ATOM 614 CB ALA A 44 -10.549 -1.241 -4.487 1.00 0.00 C ATOM 0 H ALA A 44 -9.888 -1.954 -1.600 1.00 0.00 H new ATOM 0 HA ALA A 44 -10.942 -3.265 -3.945 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -10.265 -1.492 -5.509 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -11.603 -0.966 -4.461 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -9.946 -0.402 -4.138 1.00 0.00 H new ATOM 620 N CYS A 45 -7.915 -1.993 -3.528 1.00 0.00 N ATOM 621 CA CYS A 45 -6.485 -2.237 -3.666 1.00 0.00 C ATOM 622 C CYS A 45 -6.026 -3.440 -2.825 1.00 0.00 C ATOM 623 O CYS A 45 -5.319 -4.317 -3.328 1.00 0.00 O ATOM 624 CB CYS A 45 -5.719 -0.971 -3.360 1.00 0.00 C ATOM 625 SG CYS A 45 -5.825 -0.387 -1.656 1.00 0.00 S ATOM 0 H CYS A 45 -8.135 -1.014 -3.342 1.00 0.00 H new ATOM 0 HA CYS A 45 -6.270 -2.510 -4.699 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -4.669 -1.135 -3.604 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -6.080 -0.181 -4.019 1.00 0.00 H new ATOM 630 N GLU A 46 -6.461 -3.512 -1.564 1.00 0.00 N ATOM 631 CA GLU A 46 -6.086 -4.566 -0.634 1.00 0.00 C ATOM 632 C GLU A 46 -6.458 -5.959 -1.157 1.00 0.00 C ATOM 633 O GLU A 46 -5.609 -6.848 -1.197 1.00 0.00 O ATOM 634 CB GLU A 46 -6.597 -4.245 0.783 1.00 0.00 C ATOM 635 CG GLU A 46 -8.111 -4.385 1.003 1.00 0.00 C ATOM 636 CD GLU A 46 -8.936 -3.718 -0.085 1.00 0.00 C ATOM 637 OE1 GLU A 46 -8.713 -2.518 -0.358 1.00 0.00 O ATOM 638 OE2 GLU A 46 -9.696 -4.458 -0.741 1.00 0.00 O ATOM 0 H GLU A 46 -7.095 -2.824 -1.159 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.999 -4.598 -0.555 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -6.086 -4.900 1.489 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -6.308 -3.223 1.029 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -8.369 -5.443 1.049 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -8.374 -3.951 1.968 1.00 0.00 H new ATOM 645 N ALA A 47 -7.709 -6.153 -1.582 1.00 0.00 N ATOM 646 CA ALA A 47 -8.162 -7.399 -2.176 1.00 0.00 C ATOM 647 C ALA A 47 -7.537 -7.602 -3.556 1.00 0.00 C ATOM 648 O ALA A 47 -7.317 -8.738 -3.974 1.00 0.00 O ATOM 649 CB ALA A 47 -9.691 -7.389 -2.265 1.00 0.00 C ATOM 0 H ALA A 47 -8.436 -5.440 -1.520 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.846 -8.232 -1.547 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -10.036 -8.322 -2.710 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -10.113 -7.286 -1.265 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -10.014 -6.551 -2.883 1.00 0.00 H new ATOM 655 N VAL A 48 -7.282 -6.512 -4.288 1.00 0.00 N ATOM 656 CA VAL A 48 -6.789 -6.583 -5.651 1.00 0.00 C ATOM 657 C VAL A 48 -5.349 -7.094 -5.693 1.00 0.00 C ATOM 658 O VAL A 48 -5.031 -7.861 -6.599 1.00 0.00 O ATOM 659 CB VAL A 48 -6.999 -5.229 -6.351 1.00 0.00 C ATOM 660 CG1 VAL A 48 -6.102 -5.033 -7.576 1.00 0.00 C ATOM 661 CG2 VAL A 48 -8.467 -5.103 -6.786 1.00 0.00 C ATOM 0 H VAL A 48 -7.414 -5.561 -3.945 1.00 0.00 H new ATOM 0 HA VAL A 48 -7.364 -7.317 -6.215 1.00 0.00 H new ATOM 0 HB VAL A 48 -6.731 -4.458 -5.628 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -6.302 -4.058 -8.021 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -5.056 -5.086 -7.273 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -6.308 -5.815 -8.307 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -8.618 -4.144 -7.282 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -8.713 -5.911 -7.475 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -9.113 -5.164 -5.910 1.00 0.00 H new ATOM 671 N CYS A 49 -4.475 -6.701 -4.753 1.00 0.00 N ATOM 672 CA CYS A 49 -3.103 -7.207 -4.745 1.00 0.00 C ATOM 673 C CYS A 49 -3.118 -8.744 -4.657 1.00 0.00 C ATOM 674 O CYS A 49 -3.479 -9.290 -3.610 1.00 0.00 O ATOM 675 CB CYS A 49 -2.304 -6.608 -3.608 1.00 0.00 C ATOM 676 SG CYS A 49 -0.532 -6.874 -3.642 1.00 0.00 S ATOM 0 H CYS A 49 -4.693 -6.045 -4.003 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.617 -6.910 -5.674 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.487 -5.534 -3.593 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.691 -7.010 -2.672 1.00 0.00 H new ATOM 681 N PRO A 50 -2.709 -9.478 -5.711 1.00 0.00 N ATOM 682 CA PRO A 50 -2.813 -10.933 -5.730 1.00 0.00 C ATOM 683 C PRO A 50 -1.947 -11.597 -4.654 1.00 0.00 C ATOM 684 O PRO A 50 -2.106 -12.781 -4.375 1.00 0.00 O ATOM 685 CB PRO A 50 -2.410 -11.378 -7.140 1.00 0.00 C ATOM 686 CG PRO A 50 -1.711 -10.176 -7.778 1.00 0.00 C ATOM 687 CD PRO A 50 -2.103 -8.964 -6.931 1.00 0.00 C ATOM 0 HA PRO A 50 -3.832 -11.243 -5.498 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -1.745 -12.241 -7.102 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -3.284 -11.674 -7.720 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -0.630 -10.313 -7.787 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -2.025 -10.046 -8.814 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -1.229 -8.355 -6.701 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -2.803 -8.326 -7.471 1.00 0.00 H new ATOM 695 N VAL A 51 -1.023 -10.834 -4.067 1.00 0.00 N ATOM 696 CA VAL A 51 -0.104 -11.276 -3.034 1.00 0.00 C ATOM 697 C VAL A 51 -0.696 -10.991 -1.647 1.00 0.00 C ATOM 698 O VAL A 51 -0.270 -11.591 -0.663 1.00 0.00 O ATOM 699 CB VAL A 51 1.273 -10.600 -3.252 1.00 0.00 C ATOM 700 CG1 VAL A 51 1.440 -10.009 -4.662 1.00 0.00 C ATOM 701 CG2 VAL A 51 1.547 -9.466 -2.262 1.00 0.00 C ATOM 0 H VAL A 51 -0.895 -9.852 -4.313 1.00 0.00 H new ATOM 0 HA VAL A 51 0.047 -12.354 -3.094 1.00 0.00 H new ATOM 0 HB VAL A 51 1.982 -11.413 -3.100 1.00 0.00 H new ATOM 0 HG11 VAL A 51 2.425 -9.550 -4.750 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.342 -10.802 -5.403 1.00 0.00 H new ATOM 0 HG13 VAL A 51 0.672 -9.255 -4.834 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.526 -9.033 -2.466 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.781 -8.698 -2.368 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.529 -9.858 -1.245 1.00 0.00 H new ATOM 711 N SER A 52 -1.630 -10.032 -1.556 1.00 0.00 N ATOM 712 CA SER A 52 -2.158 -9.520 -0.303 1.00 0.00 C ATOM 713 C SER A 52 -1.029 -9.062 0.631 1.00 0.00 C ATOM 714 O SER A 52 -0.914 -9.534 1.761 1.00 0.00 O ATOM 715 CB SER A 52 -3.080 -10.571 0.324 1.00 0.00 C ATOM 716 OG SER A 52 -4.030 -11.014 -0.631 1.00 0.00 O ATOM 0 H SER A 52 -2.042 -9.587 -2.376 1.00 0.00 H new ATOM 0 HA SER A 52 -2.757 -8.629 -0.490 1.00 0.00 H new ATOM 0 HB2 SER A 52 -2.492 -11.416 0.683 1.00 0.00 H new ATOM 0 HB3 SER A 52 -3.591 -10.149 1.189 1.00 0.00 H new ATOM 0 HG SER A 52 -4.614 -11.687 -0.223 1.00 0.00 H new ATOM 722 N ALA A 53 -0.194 -8.129 0.157 1.00 0.00 N ATOM 723 CA ALA A 53 0.862 -7.491 0.949 1.00 0.00 C ATOM 724 C ALA A 53 0.328 -6.287 1.726 1.00 0.00 C ATOM 725 O ALA A 53 0.974 -5.813 2.666 1.00 0.00 O ATOM 726 CB ALA A 53 1.986 -7.014 0.025 1.00 0.00 C ATOM 0 H ALA A 53 -0.235 -7.791 -0.805 1.00 0.00 H new ATOM 0 HA ALA A 53 1.236 -8.231 1.657 1.00 0.00 H new ATOM 0 HB1 ALA A 53 2.768 -6.541 0.618 1.00 0.00 H new ATOM 0 HB2 ALA A 53 2.403 -7.867 -0.511 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.588 -6.295 -0.691 1.00 0.00 H new ATOM 732 N ILE A 54 -0.815 -5.764 1.277 1.00 0.00 N ATOM 733 CA ILE A 54 -1.494 -4.627 1.862 1.00 0.00 C ATOM 734 C ILE A 54 -2.268 -5.126 3.078 1.00 0.00 C ATOM 735 O ILE A 54 -3.035 -6.081 2.963 1.00 0.00 O ATOM 736 CB ILE A 54 -2.430 -4.004 0.813 1.00 0.00 C ATOM 737 CG1 ILE A 54 -1.633 -3.505 -0.405 1.00 0.00 C ATOM 738 CG2 ILE A 54 -3.232 -2.849 1.434 1.00 0.00 C ATOM 739 CD1 ILE A 54 -2.527 -3.185 -1.608 1.00 0.00 C ATOM 0 H ILE A 54 -1.304 -6.142 0.465 1.00 0.00 H new ATOM 0 HA ILE A 54 -0.790 -3.857 2.177 1.00 0.00 H new ATOM 0 HB ILE A 54 -3.124 -4.773 0.475 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -1.073 -2.612 -0.126 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -0.903 -4.262 -0.691 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -3.891 -2.417 0.681 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -3.829 -3.226 2.265 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.546 -2.084 1.798 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -1.911 -2.838 -2.437 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -3.067 -4.083 -1.909 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -3.240 -2.407 -1.335 1.00 0.00 H new ATOM 751 N TYR A 55 -2.080 -4.487 4.233 1.00 0.00 N ATOM 752 CA TYR A 55 -2.803 -4.790 5.449 1.00 0.00 C ATOM 753 C TYR A 55 -3.144 -3.482 6.142 1.00 0.00 C ATOM 754 O TYR A 55 -2.610 -2.434 5.791 1.00 0.00 O ATOM 755 CB TYR A 55 -1.897 -5.621 6.350 1.00 0.00 C ATOM 756 CG TYR A 55 -1.632 -7.026 5.858 1.00 0.00 C ATOM 757 CD1 TYR A 55 -2.670 -7.975 5.863 1.00 0.00 C ATOM 758 CD2 TYR A 55 -0.375 -7.360 5.322 1.00 0.00 C ATOM 759 CE1 TYR A 55 -2.451 -9.256 5.332 1.00 0.00 C ATOM 760 CE2 TYR A 55 -0.165 -8.635 4.772 1.00 0.00 C ATOM 761 CZ TYR A 55 -1.207 -9.578 4.768 1.00 0.00 C ATOM 762 OH TYR A 55 -1.048 -10.765 4.124 1.00 0.00 O ATOM 0 H TYR A 55 -1.405 -3.730 4.342 1.00 0.00 H new ATOM 0 HA TYR A 55 -3.717 -5.342 5.232 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -0.944 -5.104 6.460 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -2.346 -5.677 7.342 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -3.635 -7.718 6.275 1.00 0.00 H new ATOM 0 HD2 TYR A 55 0.427 -6.637 5.333 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -3.240 -9.993 5.358 1.00 0.00 H new ATOM 0 HE2 TYR A 55 0.797 -8.891 4.352 1.00 0.00 H new ATOM 0 HH TYR A 55 -1.095 -10.621 3.156 1.00 0.00 H new ATOM 772 N HIS A 56 -4.010 -3.543 7.151 1.00 0.00 N ATOM 773 CA HIS A 56 -4.256 -2.392 8.001 1.00 0.00 C ATOM 774 C HIS A 56 -2.998 -2.068 8.794 1.00 0.00 C ATOM 775 O HIS A 56 -2.216 -2.957 9.132 1.00 0.00 O ATOM 776 CB HIS A 56 -5.459 -2.656 8.916 1.00 0.00 C ATOM 777 CG HIS A 56 -6.391 -1.476 9.032 1.00 0.00 C ATOM 778 ND1 HIS A 56 -6.549 -0.692 10.148 1.00 0.00 N ATOM 779 CD2 HIS A 56 -7.187 -0.952 8.049 1.00 0.00 C ATOM 780 CE1 HIS A 56 -7.415 0.287 9.848 1.00 0.00 C ATOM 781 NE2 HIS A 56 -7.817 0.187 8.568 1.00 0.00 N ATOM 0 H HIS A 56 -4.548 -4.375 7.395 1.00 0.00 H new ATOM 0 HA HIS A 56 -4.500 -1.525 7.388 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -6.015 -3.513 8.536 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -5.099 -2.925 9.909 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -6.088 -0.830 11.048 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -7.308 -1.346 7.051 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -7.744 1.050 10.538 1.00 0.00 H new ATOM 789 N GLU A 57 -2.788 -0.789 9.088 1.00 0.00 N ATOM 790 CA GLU A 57 -1.586 -0.346 9.749 1.00 0.00 C ATOM 791 C GLU A 57 -1.307 -1.101 11.038 1.00 0.00 C ATOM 792 O GLU A 57 -0.171 -1.480 11.319 1.00 0.00 O ATOM 793 CB GLU A 57 -1.714 1.141 10.071 1.00 0.00 C ATOM 794 CG GLU A 57 -2.114 2.054 8.921 1.00 0.00 C ATOM 795 CD GLU A 57 -1.953 3.512 9.319 1.00 0.00 C ATOM 796 OE1 GLU A 57 -1.013 3.804 10.086 1.00 0.00 O ATOM 797 OE2 GLU A 57 -2.746 4.356 8.853 1.00 0.00 O ATOM 0 H GLU A 57 -3.448 -0.042 8.872 1.00 0.00 H new ATOM 0 HA GLU A 57 -0.756 -0.538 9.070 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -2.448 1.255 10.868 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -0.759 1.488 10.465 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -1.499 1.839 8.047 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -3.149 1.860 8.638 1.00 0.00 H new ATOM 804 N ASP A 58 -2.357 -1.315 11.820 1.00 0.00 N ATOM 805 CA ASP A 58 -2.273 -2.019 13.075 1.00 0.00 C ATOM 806 C ASP A 58 -2.066 -3.512 12.846 1.00 0.00 C ATOM 807 O ASP A 58 -1.508 -4.186 13.713 1.00 0.00 O ATOM 808 CB ASP A 58 -3.525 -1.714 13.898 1.00 0.00 C ATOM 809 CG ASP A 58 -4.807 -2.086 13.177 1.00 0.00 C ATOM 810 OD1 ASP A 58 -4.972 -1.550 12.061 1.00 0.00 O ATOM 811 OD2 ASP A 58 -5.584 -2.889 13.731 1.00 0.00 O ATOM 0 H ASP A 58 -3.299 -0.997 11.590 1.00 0.00 H new ATOM 0 HA ASP A 58 -1.405 -1.678 13.640 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -3.474 -2.256 14.843 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -3.545 -0.652 14.141 1.00 0.00 H new ATOM 816 N PHE A 59 -2.455 -4.023 11.673 1.00 0.00 N ATOM 817 CA PHE A 59 -2.307 -5.432 11.356 1.00 0.00 C ATOM 818 C PHE A 59 -0.850 -5.706 10.992 1.00 0.00 C ATOM 819 O PHE A 59 -0.330 -6.778 11.290 1.00 0.00 O ATOM 820 CB PHE A 59 -3.232 -5.822 10.197 1.00 0.00 C ATOM 821 CG PHE A 59 -4.687 -6.110 10.525 1.00 0.00 C ATOM 822 CD1 PHE A 59 -5.360 -5.390 11.530 1.00 0.00 C ATOM 823 CD2 PHE A 59 -5.396 -7.055 9.759 1.00 0.00 C ATOM 824 CE1 PHE A 59 -6.727 -5.606 11.765 1.00 0.00 C ATOM 825 CE2 PHE A 59 -6.762 -7.282 10.002 1.00 0.00 C ATOM 826 CZ PHE A 59 -7.430 -6.554 11.002 1.00 0.00 C ATOM 0 H PHE A 59 -2.877 -3.470 10.927 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.585 -6.031 12.223 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -3.206 -5.018 9.461 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -2.814 -6.707 9.717 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -4.821 -4.667 12.124 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -4.889 -7.607 8.982 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -7.238 -5.044 12.532 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -7.299 -8.016 9.420 1.00 0.00 H new ATOM 0 HZ PHE A 59 -8.481 -6.723 11.184 1.00 0.00 H new ATOM 836 N VAL A 60 -0.196 -4.753 10.322 1.00 0.00 N ATOM 837 CA VAL A 60 1.198 -4.910 9.938 1.00 0.00 C ATOM 838 C VAL A 60 2.079 -5.176 11.181 1.00 0.00 C ATOM 839 O VAL A 60 2.040 -4.389 12.133 1.00 0.00 O ATOM 840 CB VAL A 60 1.654 -3.704 9.097 1.00 0.00 C ATOM 841 CG1 VAL A 60 3.163 -3.782 8.846 1.00 0.00 C ATOM 842 CG2 VAL A 60 0.937 -3.739 7.739 1.00 0.00 C ATOM 0 H VAL A 60 -0.615 -3.867 10.037 1.00 0.00 H new ATOM 0 HA VAL A 60 1.311 -5.788 9.302 1.00 0.00 H new ATOM 0 HB VAL A 60 1.416 -2.786 9.634 1.00 0.00 H new ATOM 0 HG11 VAL A 60 3.478 -2.925 8.250 1.00 0.00 H new ATOM 0 HG12 VAL A 60 3.691 -3.775 9.799 1.00 0.00 H new ATOM 0 HG13 VAL A 60 3.396 -4.702 8.309 1.00 0.00 H new ATOM 0 HG21 VAL A 60 1.255 -2.887 7.138 1.00 0.00 H new ATOM 0 HG22 VAL A 60 1.187 -4.664 7.219 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -0.141 -3.691 7.895 1.00 0.00 H new ATOM 852 N PRO A 61 2.865 -6.272 11.197 1.00 0.00 N ATOM 853 CA PRO A 61 3.799 -6.576 12.276 1.00 0.00 C ATOM 854 C PRO A 61 4.759 -5.415 12.553 1.00 0.00 C ATOM 855 O PRO A 61 5.205 -4.759 11.616 1.00 0.00 O ATOM 856 CB PRO A 61 4.579 -7.812 11.810 1.00 0.00 C ATOM 857 CG PRO A 61 3.623 -8.506 10.846 1.00 0.00 C ATOM 858 CD PRO A 61 2.886 -7.336 10.199 1.00 0.00 C ATOM 0 HA PRO A 61 3.263 -6.750 13.209 1.00 0.00 H new ATOM 0 HB2 PRO A 61 5.511 -7.534 11.318 1.00 0.00 H new ATOM 0 HB3 PRO A 61 4.841 -8.458 12.648 1.00 0.00 H new ATOM 0 HG2 PRO A 61 4.157 -9.105 10.108 1.00 0.00 H new ATOM 0 HG3 PRO A 61 2.939 -9.176 11.367 1.00 0.00 H new ATOM 0 HD2 PRO A 61 3.393 -7.009 9.291 1.00 0.00 H new ATOM 0 HD3 PRO A 61 1.874 -7.623 9.913 1.00 0.00 H new ATOM 866 N GLU A 62 5.085 -5.164 13.823 1.00 0.00 N ATOM 867 CA GLU A 62 6.055 -4.222 14.331 1.00 0.00 C ATOM 868 C GLU A 62 7.291 -4.081 13.441 1.00 0.00 C ATOM 869 O GLU A 62 7.648 -2.967 13.062 1.00 0.00 O ATOM 870 CB GLU A 62 6.405 -4.756 15.727 1.00 0.00 C ATOM 871 CG GLU A 62 5.589 -4.073 16.831 1.00 0.00 C ATOM 872 CD GLU A 62 4.097 -4.113 16.536 1.00 0.00 C ATOM 873 OE1 GLU A 62 3.608 -5.153 16.047 1.00 0.00 O ATOM 874 OE2 GLU A 62 3.441 -3.057 16.646 1.00 0.00 O ATOM 0 H GLU A 62 4.628 -5.668 14.583 1.00 0.00 H new ATOM 0 HA GLU A 62 5.649 -3.211 14.358 1.00 0.00 H new ATOM 0 HB2 GLU A 62 6.226 -5.831 15.758 1.00 0.00 H new ATOM 0 HB3 GLU A 62 7.468 -4.604 15.916 1.00 0.00 H new ATOM 0 HG2 GLU A 62 5.785 -4.564 17.784 1.00 0.00 H new ATOM 0 HG3 GLU A 62 5.912 -3.037 16.934 1.00 0.00 H new ATOM 881 N GLU A 63 7.929 -5.190 13.074 1.00 0.00 N ATOM 882 CA GLU A 63 9.063 -5.210 12.163 1.00 0.00 C ATOM 883 C GLU A 63 8.791 -4.321 10.942 1.00 0.00 C ATOM 884 O GLU A 63 9.615 -3.497 10.538 1.00 0.00 O ATOM 885 CB GLU A 63 9.345 -6.655 11.727 1.00 0.00 C ATOM 886 CG GLU A 63 9.519 -7.639 12.899 1.00 0.00 C ATOM 887 CD GLU A 63 8.238 -8.397 13.249 1.00 0.00 C ATOM 888 OE1 GLU A 63 7.255 -7.717 13.614 1.00 0.00 O ATOM 889 OE2 GLU A 63 8.262 -9.639 13.135 1.00 0.00 O ATOM 0 H GLU A 63 7.664 -6.116 13.410 1.00 0.00 H new ATOM 0 HA GLU A 63 9.939 -4.815 12.677 1.00 0.00 H new ATOM 0 HB2 GLU A 63 8.526 -6.999 11.095 1.00 0.00 H new ATOM 0 HB3 GLU A 63 10.248 -6.670 11.116 1.00 0.00 H new ATOM 0 HG2 GLU A 63 10.300 -8.357 12.649 1.00 0.00 H new ATOM 0 HG3 GLU A 63 9.860 -7.090 13.777 1.00 0.00 H new ATOM 896 N TRP A 64 7.599 -4.487 10.372 1.00 0.00 N ATOM 897 CA TRP A 64 7.138 -3.812 9.177 1.00 0.00 C ATOM 898 C TRP A 64 6.315 -2.556 9.489 1.00 0.00 C ATOM 899 O TRP A 64 5.986 -1.821 8.562 1.00 0.00 O ATOM 900 CB TRP A 64 6.378 -4.823 8.313 1.00 0.00 C ATOM 901 CG TRP A 64 7.196 -5.869 7.605 1.00 0.00 C ATOM 902 CD1 TRP A 64 8.547 -5.902 7.486 1.00 0.00 C ATOM 903 CD2 TRP A 64 6.708 -7.009 6.832 1.00 0.00 C ATOM 904 NE1 TRP A 64 8.917 -6.955 6.677 1.00 0.00 N ATOM 905 CE2 TRP A 64 7.826 -7.680 6.262 1.00 0.00 C ATOM 906 CE3 TRP A 64 5.429 -7.527 6.526 1.00 0.00 C ATOM 907 CZ2 TRP A 64 7.692 -8.795 5.427 1.00 0.00 C ATOM 908 CZ3 TRP A 64 5.281 -8.623 5.653 1.00 0.00 C ATOM 909 CH2 TRP A 64 6.411 -9.233 5.081 1.00 0.00 C ATOM 0 H TRP A 64 6.902 -5.127 10.754 1.00 0.00 H new ATOM 0 HA TRP A 64 7.997 -3.442 8.618 1.00 0.00 H new ATOM 0 HB2 TRP A 64 5.652 -5.332 8.947 1.00 0.00 H new ATOM 0 HB3 TRP A 64 5.813 -4.270 7.563 1.00 0.00 H new ATOM 0 HD1 TRP A 64 9.229 -5.208 7.954 1.00 0.00 H new ATOM 0 HE1 TRP A 64 9.880 -7.169 6.419 1.00 0.00 H new ATOM 0 HE3 TRP A 64 4.553 -7.076 6.968 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 8.566 -9.309 5.055 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 4.294 -8.996 5.422 1.00 0.00 H new ATOM 0 HH2 TRP A 64 6.289 -10.040 4.374 1.00 0.00 H new ATOM 920 N LYS A 65 6.037 -2.222 10.756 1.00 0.00 N ATOM 921 CA LYS A 65 5.461 -0.943 11.111 1.00 0.00 C ATOM 922 C LYS A 65 6.394 0.194 10.678 1.00 0.00 C ATOM 923 O LYS A 65 5.949 1.310 10.409 1.00 0.00 O ATOM 924 CB LYS A 65 5.089 -0.962 12.590 1.00 0.00 C ATOM 925 CG LYS A 65 3.711 -1.608 12.803 1.00 0.00 C ATOM 926 CD LYS A 65 3.096 -1.118 14.119 1.00 0.00 C ATOM 927 CE LYS A 65 1.723 -1.751 14.391 1.00 0.00 C ATOM 928 NZ LYS A 65 1.792 -3.217 14.568 1.00 0.00 N ATOM 0 H LYS A 65 6.209 -2.836 11.552 1.00 0.00 H new ATOM 0 HA LYS A 65 4.532 -0.754 10.573 1.00 0.00 H new ATOM 0 HB2 LYS A 65 5.844 -1.513 13.151 1.00 0.00 H new ATOM 0 HB3 LYS A 65 5.082 0.056 12.980 1.00 0.00 H new ATOM 0 HG2 LYS A 65 3.052 -1.360 11.971 1.00 0.00 H new ATOM 0 HG3 LYS A 65 3.809 -2.693 12.820 1.00 0.00 H new ATOM 0 HD2 LYS A 65 3.771 -1.352 14.942 1.00 0.00 H new ATOM 0 HD3 LYS A 65 2.994 -0.033 14.088 1.00 0.00 H new ATOM 0 HE2 LYS A 65 1.292 -1.302 15.286 1.00 0.00 H new ATOM 0 HE3 LYS A 65 1.052 -1.521 13.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 0.829 -3.607 14.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 2.300 -3.640 13.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 2.296 -3.437 15.451 1.00 0.00 H new ATOM 942 N SER A 66 7.683 -0.108 10.510 1.00 0.00 N ATOM 943 CA SER A 66 8.631 0.779 9.866 1.00 0.00 C ATOM 944 C SER A 66 8.056 1.300 8.534 1.00 0.00 C ATOM 945 O SER A 66 8.151 2.487 8.220 1.00 0.00 O ATOM 946 CB SER A 66 9.936 0.009 9.667 1.00 0.00 C ATOM 947 OG SER A 66 10.226 -0.764 10.821 1.00 0.00 O ATOM 0 H SER A 66 8.094 -0.987 10.824 1.00 0.00 H new ATOM 0 HA SER A 66 8.826 1.655 10.485 1.00 0.00 H new ATOM 0 HB2 SER A 66 9.855 -0.641 8.795 1.00 0.00 H new ATOM 0 HB3 SER A 66 10.752 0.705 9.471 1.00 0.00 H new ATOM 0 HG SER A 66 9.974 -1.698 10.661 1.00 0.00 H new ATOM 953 N TYR A 67 7.405 0.422 7.760 1.00 0.00 N ATOM 954 CA TYR A 67 6.755 0.831 6.528 1.00 0.00 C ATOM 955 C TYR A 67 5.545 1.717 6.782 1.00 0.00 C ATOM 956 O TYR A 67 5.278 2.569 5.947 1.00 0.00 O ATOM 957 CB TYR A 67 6.334 -0.347 5.651 1.00 0.00 C ATOM 958 CG TYR A 67 7.486 -1.134 5.060 1.00 0.00 C ATOM 959 CD1 TYR A 67 8.215 -0.606 3.979 1.00 0.00 C ATOM 960 CD2 TYR A 67 7.828 -2.394 5.582 1.00 0.00 C ATOM 961 CE1 TYR A 67 9.288 -1.330 3.433 1.00 0.00 C ATOM 962 CE2 TYR A 67 8.902 -3.115 5.037 1.00 0.00 C ATOM 963 CZ TYR A 67 9.616 -2.597 3.943 1.00 0.00 C ATOM 964 OH TYR A 67 10.662 -3.285 3.407 1.00 0.00 O ATOM 0 H TYR A 67 7.320 -0.572 7.973 1.00 0.00 H new ATOM 0 HA TYR A 67 7.512 1.402 5.991 1.00 0.00 H new ATOM 0 HB2 TYR A 67 5.716 -1.022 6.243 1.00 0.00 H new ATOM 0 HB3 TYR A 67 5.711 0.026 4.838 1.00 0.00 H new ATOM 0 HD1 TYR A 67 7.950 0.357 3.568 1.00 0.00 H new ATOM 0 HD2 TYR A 67 7.263 -2.808 6.404 1.00 0.00 H new ATOM 0 HE1 TYR A 67 9.862 -0.912 2.619 1.00 0.00 H new ATOM 0 HE2 TYR A 67 9.180 -4.069 5.459 1.00 0.00 H new ATOM 0 HH TYR A 67 10.495 -4.247 3.486 1.00 0.00 H new ATOM 974 N ILE A 68 4.789 1.558 7.872 1.00 0.00 N ATOM 975 CA ILE A 68 3.667 2.434 8.155 1.00 0.00 C ATOM 976 C ILE A 68 4.223 3.848 8.322 1.00 0.00 C ATOM 977 O ILE A 68 3.725 4.798 7.713 1.00 0.00 O ATOM 978 CB ILE A 68 2.916 1.901 9.389 1.00 0.00 C ATOM 979 CG1 ILE A 68 1.962 0.746 9.056 1.00 0.00 C ATOM 980 CG2 ILE A 68 2.109 3.011 10.055 1.00 0.00 C ATOM 981 CD1 ILE A 68 2.562 -0.417 8.273 1.00 0.00 C ATOM 0 H ILE A 68 4.940 0.828 8.568 1.00 0.00 H new ATOM 0 HA ILE A 68 2.935 2.462 7.348 1.00 0.00 H new ATOM 0 HB ILE A 68 3.686 1.528 10.065 1.00 0.00 H new ATOM 0 HG12 ILE A 68 1.555 0.357 9.990 1.00 0.00 H new ATOM 0 HG13 ILE A 68 1.124 1.147 8.486 1.00 0.00 H new ATOM 0 HG21 ILE A 68 1.587 2.610 10.924 1.00 0.00 H new ATOM 0 HG22 ILE A 68 2.780 3.809 10.371 1.00 0.00 H new ATOM 0 HG23 ILE A 68 1.382 3.408 9.346 1.00 0.00 H new ATOM 0 HD11 ILE A 68 1.795 -1.171 8.097 1.00 0.00 H new ATOM 0 HD12 ILE A 68 2.941 -0.055 7.317 1.00 0.00 H new ATOM 0 HD13 ILE A 68 3.379 -0.857 8.844 1.00 0.00 H new ATOM 993 N GLN A 69 5.299 3.973 9.102 1.00 0.00 N ATOM 994 CA GLN A 69 6.000 5.237 9.254 1.00 0.00 C ATOM 995 C GLN A 69 6.413 5.777 7.879 1.00 0.00 C ATOM 996 O GLN A 69 6.142 6.936 7.568 1.00 0.00 O ATOM 997 CB GLN A 69 7.168 5.053 10.237 1.00 0.00 C ATOM 998 CG GLN A 69 7.785 6.369 10.731 1.00 0.00 C ATOM 999 CD GLN A 69 8.916 6.868 9.838 1.00 0.00 C ATOM 1000 OE1 GLN A 69 8.620 7.800 8.942 1.00 0.00 O flip ATOM 1001 NE2 GLN A 69 10.053 6.429 9.960 1.00 0.00 N flip ATOM 0 H GLN A 69 5.701 3.205 9.639 1.00 0.00 H new ATOM 0 HA GLN A 69 5.348 5.997 9.685 1.00 0.00 H new ATOM 0 HB2 GLN A 69 6.818 4.483 11.098 1.00 0.00 H new ATOM 0 HB3 GLN A 69 7.944 4.459 9.755 1.00 0.00 H new ATOM 0 HG2 GLN A 69 7.008 7.131 10.784 1.00 0.00 H new ATOM 0 HG3 GLN A 69 8.163 6.229 11.744 1.00 0.00 H new ATOM 0 HE21 GLN A 69 10.251 5.712 10.658 1.00 0.00 H new ATOM 0 HE22 GLN A 69 10.802 6.780 9.363 1.00 0.00 H new ATOM 1010 N LYS A 70 7.036 4.946 7.040 1.00 0.00 N ATOM 1011 CA LYS A 70 7.527 5.374 5.734 1.00 0.00 C ATOM 1012 C LYS A 70 6.403 5.815 4.798 1.00 0.00 C ATOM 1013 O LYS A 70 6.554 6.802 4.071 1.00 0.00 O ATOM 1014 CB LYS A 70 8.340 4.240 5.099 1.00 0.00 C ATOM 1015 CG LYS A 70 9.073 4.640 3.813 1.00 0.00 C ATOM 1016 CD LYS A 70 10.197 5.664 4.050 1.00 0.00 C ATOM 1017 CE LYS A 70 10.171 6.781 2.997 1.00 0.00 C ATOM 1018 NZ LYS A 70 9.019 7.695 3.158 1.00 0.00 N ATOM 0 H LYS A 70 7.212 3.963 7.248 1.00 0.00 H new ATOM 0 HA LYS A 70 8.162 6.246 5.889 1.00 0.00 H new ATOM 0 HB2 LYS A 70 9.070 3.881 5.824 1.00 0.00 H new ATOM 0 HB3 LYS A 70 7.672 3.407 4.880 1.00 0.00 H new ATOM 0 HG2 LYS A 70 9.495 3.748 3.350 1.00 0.00 H new ATOM 0 HG3 LYS A 70 8.354 5.056 3.107 1.00 0.00 H new ATOM 0 HD2 LYS A 70 10.092 6.097 5.045 1.00 0.00 H new ATOM 0 HD3 LYS A 70 11.163 5.159 4.023 1.00 0.00 H new ATOM 0 HE2 LYS A 70 11.096 7.355 3.060 1.00 0.00 H new ATOM 0 HE3 LYS A 70 10.139 6.336 2.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 8.616 7.914 2.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 8.295 7.240 3.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 9.335 8.575 3.613 1.00 0.00 H new ATOM 1032 N ASN A 71 5.318 5.043 4.785 1.00 0.00 N ATOM 1033 CA ASN A 71 4.105 5.301 4.019 1.00 0.00 C ATOM 1034 C ASN A 71 3.469 6.624 4.460 1.00 0.00 C ATOM 1035 O ASN A 71 3.069 7.422 3.616 1.00 0.00 O ATOM 1036 CB ASN A 71 3.113 4.136 4.135 1.00 0.00 C ATOM 1037 CG ASN A 71 3.340 2.996 3.138 1.00 0.00 C ATOM 1038 OD1 ASN A 71 2.620 2.855 2.155 1.00 0.00 O ATOM 1039 ND2 ASN A 71 4.304 2.123 3.400 1.00 0.00 N ATOM 0 H ASN A 71 5.260 4.184 5.332 1.00 0.00 H new ATOM 0 HA ASN A 71 4.376 5.387 2.967 1.00 0.00 H new ATOM 0 HB2 ASN A 71 3.166 3.732 5.146 1.00 0.00 H new ATOM 0 HB3 ASN A 71 2.103 4.523 3.999 1.00 0.00 H new ATOM 0 HD21 ASN A 71 4.452 1.326 2.781 1.00 0.00 H new ATOM 0 HD22 ASN A 71 4.897 2.249 4.220 1.00 0.00 H new ATOM 1046 N ARG A 72 3.400 6.882 5.773 1.00 0.00 N ATOM 1047 CA ARG A 72 2.925 8.140 6.317 1.00 0.00 C ATOM 1048 C ARG A 72 3.768 9.268 5.746 1.00 0.00 C ATOM 1049 O ARG A 72 3.251 10.203 5.136 1.00 0.00 O ATOM 1050 CB ARG A 72 3.077 8.106 7.842 1.00 0.00 C ATOM 1051 CG ARG A 72 2.402 9.294 8.535 1.00 0.00 C ATOM 1052 CD ARG A 72 1.332 8.777 9.490 1.00 0.00 C ATOM 1053 NE ARG A 72 0.286 8.070 8.740 1.00 0.00 N ATOM 1054 CZ ARG A 72 -0.375 6.976 9.144 1.00 0.00 C ATOM 1055 NH1 ARG A 72 0.245 6.092 9.925 1.00 0.00 N ATOM 1056 NH2 ARG A 72 -1.634 6.780 8.760 1.00 0.00 N ATOM 0 H ARG A 72 3.678 6.209 6.487 1.00 0.00 H new ATOM 0 HA ARG A 72 1.878 8.297 6.057 1.00 0.00 H new ATOM 0 HB2 ARG A 72 2.650 7.179 8.224 1.00 0.00 H new ATOM 0 HB3 ARG A 72 4.137 8.098 8.096 1.00 0.00 H new ATOM 0 HG2 ARG A 72 3.141 9.880 9.081 1.00 0.00 H new ATOM 0 HG3 ARG A 72 1.955 9.957 7.794 1.00 0.00 H new ATOM 0 HD2 ARG A 72 1.781 8.107 10.223 1.00 0.00 H new ATOM 0 HD3 ARG A 72 0.895 9.608 10.043 1.00 0.00 H new ATOM 0 HE ARG A 72 0.039 8.447 7.825 1.00 0.00 H new ATOM 0 HH11 ARG A 72 1.212 6.252 10.209 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -0.247 5.256 10.239 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -2.096 7.462 8.158 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -2.137 5.948 9.067 1.00 0.00 H new ATOM 1070 N ASP A 73 5.072 9.126 5.989 1.00 0.00 N ATOM 1071 CA ASP A 73 6.132 10.087 5.787 1.00 0.00 C ATOM 1072 C ASP A 73 6.320 10.499 4.338 1.00 0.00 C ATOM 1073 O ASP A 73 6.562 11.677 4.068 1.00 0.00 O ATOM 1074 CB ASP A 73 7.377 9.389 6.317 1.00 0.00 C ATOM 1075 CG ASP A 73 8.653 10.091 5.920 1.00 0.00 C ATOM 1076 OD1 ASP A 73 8.980 11.092 6.589 1.00 0.00 O ATOM 1077 OD2 ASP A 73 9.232 9.662 4.899 1.00 0.00 O ATOM 0 H ASP A 73 5.435 8.251 6.367 1.00 0.00 H new ATOM 0 HA ASP A 73 5.904 11.022 6.299 1.00 0.00 H new ATOM 0 HB2 ASP A 73 7.322 9.332 7.404 1.00 0.00 H new ATOM 0 HB3 ASP A 73 7.400 8.365 5.945 1.00 0.00 H new ATOM 1082 N PHE A 74 6.260 9.525 3.429 1.00 0.00 N ATOM 1083 CA PHE A 74 6.497 9.713 2.004 1.00 0.00 C ATOM 1084 C PHE A 74 5.953 11.041 1.483 1.00 0.00 C ATOM 1085 O PHE A 74 6.670 11.799 0.834 1.00 0.00 O ATOM 1086 CB PHE A 74 5.920 8.539 1.219 1.00 0.00 C ATOM 1087 CG PHE A 74 6.955 7.690 0.520 1.00 0.00 C ATOM 1088 CD1 PHE A 74 7.685 8.255 -0.539 1.00 0.00 C ATOM 1089 CD2 PHE A 74 7.124 6.331 0.843 1.00 0.00 C ATOM 1090 CE1 PHE A 74 8.626 7.484 -1.236 1.00 0.00 C ATOM 1091 CE2 PHE A 74 8.114 5.578 0.188 1.00 0.00 C ATOM 1092 CZ PHE A 74 8.891 6.166 -0.823 1.00 0.00 C ATOM 0 H PHE A 74 6.039 8.560 3.674 1.00 0.00 H new ATOM 0 HA PHE A 74 7.576 9.748 1.857 1.00 0.00 H new ATOM 0 HB2 PHE A 74 5.349 7.908 1.900 1.00 0.00 H new ATOM 0 HB3 PHE A 74 5.220 8.922 0.477 1.00 0.00 H new ATOM 0 HD1 PHE A 74 7.521 9.286 -0.817 1.00 0.00 H new ATOM 0 HD2 PHE A 74 6.496 5.869 1.590 1.00 0.00 H new ATOM 0 HE1 PHE A 74 9.145 7.900 -2.087 1.00 0.00 H new ATOM 0 HE2 PHE A 74 8.277 4.546 0.463 1.00 0.00 H new ATOM 0 HZ PHE A 74 9.692 5.606 -1.283 1.00 0.00 H new ATOM 1102 N PHE A 75 4.681 11.295 1.775 1.00 0.00 N ATOM 1103 CA PHE A 75 3.926 12.400 1.207 1.00 0.00 C ATOM 1104 C PHE A 75 3.731 13.528 2.224 1.00 0.00 C ATOM 1105 O PHE A 75 3.012 14.482 1.945 1.00 0.00 O ATOM 1106 CB PHE A 75 2.597 11.849 0.688 1.00 0.00 C ATOM 1107 CG PHE A 75 2.724 10.477 0.042 1.00 0.00 C ATOM 1108 CD1 PHE A 75 3.376 10.355 -1.199 1.00 0.00 C ATOM 1109 CD2 PHE A 75 2.428 9.317 0.787 1.00 0.00 C ATOM 1110 CE1 PHE A 75 3.715 9.083 -1.691 1.00 0.00 C ATOM 1111 CE2 PHE A 75 2.684 8.045 0.254 1.00 0.00 C ATOM 1112 CZ PHE A 75 3.351 7.928 -0.976 1.00 0.00 C ATOM 0 H PHE A 75 4.139 10.726 2.425 1.00 0.00 H new ATOM 0 HA PHE A 75 4.478 12.844 0.379 1.00 0.00 H new ATOM 0 HB2 PHE A 75 1.889 11.789 1.515 1.00 0.00 H new ATOM 0 HB3 PHE A 75 2.181 12.547 -0.038 1.00 0.00 H new ATOM 0 HD1 PHE A 75 3.616 11.238 -1.773 1.00 0.00 H new ATOM 0 HD2 PHE A 75 2.001 9.409 1.775 1.00 0.00 H new ATOM 0 HE1 PHE A 75 4.257 8.992 -2.621 1.00 0.00 H new ATOM 0 HE2 PHE A 75 2.370 7.160 0.787 1.00 0.00 H new ATOM 0 HZ PHE A 75 3.584 6.951 -1.373 1.00 0.00 H new ATOM 1122 N LYS A 76 4.324 13.403 3.418 1.00 0.00 N ATOM 1123 CA LYS A 76 4.218 14.374 4.497 1.00 0.00 C ATOM 1124 C LYS A 76 5.602 14.993 4.623 1.00 0.00 C ATOM 1125 O LYS A 76 6.420 14.555 5.438 1.00 0.00 O ATOM 1126 CB LYS A 76 3.805 13.653 5.787 1.00 0.00 C ATOM 1127 CG LYS A 76 2.290 13.459 5.950 1.00 0.00 C ATOM 1128 CD LYS A 76 1.604 12.846 4.717 1.00 0.00 C ATOM 1129 CE LYS A 76 0.368 12.018 5.091 1.00 0.00 C ATOM 1130 NZ LYS A 76 0.518 10.626 4.631 1.00 0.00 N ATOM 0 H LYS A 76 4.905 12.600 3.659 1.00 0.00 H new ATOM 0 HA LYS A 76 3.468 15.142 4.306 1.00 0.00 H new ATOM 0 HB2 LYS A 76 4.289 12.677 5.814 1.00 0.00 H new ATOM 0 HB3 LYS A 76 4.180 14.218 6.640 1.00 0.00 H new ATOM 0 HG2 LYS A 76 2.106 12.818 6.812 1.00 0.00 H new ATOM 0 HG3 LYS A 76 1.831 14.424 6.167 1.00 0.00 H new ATOM 0 HD2 LYS A 76 1.312 13.643 4.033 1.00 0.00 H new ATOM 0 HD3 LYS A 76 2.315 12.214 4.185 1.00 0.00 H new ATOM 0 HE2 LYS A 76 0.225 12.036 6.171 1.00 0.00 H new ATOM 0 HE3 LYS A 76 -0.522 12.461 4.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -0.232 10.039 5.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 0.445 10.593 3.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 1.447 10.261 4.925 1.00 0.00 H new ATOM 1144 N LYS A 77 5.915 15.952 3.757 1.00 0.00 N ATOM 1145 CA LYS A 77 7.253 16.474 3.612 1.00 0.00 C ATOM 1146 C LYS A 77 7.155 17.755 2.794 1.00 0.00 C ATOM 1147 O LYS A 77 6.044 17.985 2.264 1.00 0.00 O ATOM 1148 CB LYS A 77 8.112 15.414 2.912 1.00 0.00 C ATOM 1149 CG LYS A 77 9.564 15.471 3.397 1.00 0.00 C ATOM 1150 CD LYS A 77 10.189 14.074 3.349 1.00 0.00 C ATOM 1151 CE LYS A 77 9.982 13.267 4.644 1.00 0.00 C ATOM 1152 NZ LYS A 77 8.575 13.121 5.060 1.00 0.00 N ATOM 1153 OXT LYS A 77 8.183 18.459 2.715 1.00 0.00 O ATOM 0 H LYS A 77 5.234 16.387 3.134 1.00 0.00 H new ATOM 0 HA LYS A 77 7.716 16.702 4.572 1.00 0.00 H new ATOM 0 HB2 LYS A 77 7.700 14.423 3.104 1.00 0.00 H new ATOM 0 HB3 LYS A 77 8.079 15.569 1.834 1.00 0.00 H new ATOM 0 HG2 LYS A 77 10.138 16.156 2.773 1.00 0.00 H new ATOM 0 HG3 LYS A 77 9.601 15.860 4.415 1.00 0.00 H new ATOM 0 HD2 LYS A 77 9.761 13.521 2.513 1.00 0.00 H new ATOM 0 HD3 LYS A 77 11.257 14.168 3.155 1.00 0.00 H new ATOM 0 HE2 LYS A 77 10.412 12.274 4.510 1.00 0.00 H new ATOM 0 HE3 LYS A 77 10.537 13.749 5.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 8.528 12.566 5.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 8.162 14.061 5.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 8.041 12.633 4.313 1.00 0.00 H new TER 1167 LYS A 77 HETATM 1168 FE1 SF4 A 78 2.483 -4.009 -4.815 1.00 0.00 FE HETATM 1169 FE2 SF4 A 78 1.396 -4.860 -7.003 1.00 0.00 FE HETATM 1170 FE3 SF4 A 78 0.259 -3.131 -5.717 1.00 0.00 FE HETATM 1171 FE4 SF4 A 78 0.440 -5.502 -4.787 1.00 0.00 FE HETATM 1172 S1 SF4 A 78 2.374 -6.139 -5.549 1.00 0.00 S HETATM 1173 S2 SF4 A 78 2.161 -2.881 -6.731 1.00 0.00 S HETATM 1174 S3 SF4 A 78 0.623 -3.624 -3.721 1.00 0.00 S HETATM 1175 S4 SF4 A 78 -0.726 -5.104 -6.469 1.00 0.00 S HETATM 1176 FE1 SF4 A 79 -7.357 3.681 -2.776 1.00 0.00 FE HETATM 1177 FE2 SF4 A 79 -7.464 3.278 -0.220 1.00 0.00 FE HETATM 1178 FE3 SF4 A 79 -9.115 2.216 -1.723 1.00 0.00 FE HETATM 1179 FE4 SF4 A 79 -6.730 1.411 -1.654 1.00 0.00 FE HETATM 1180 S1 SF4 A 79 -5.605 3.284 -1.378 1.00 0.00 S HETATM 1181 S2 SF4 A 79 -8.947 4.347 -1.284 1.00 0.00 S HETATM 1182 S3 SF4 A 79 -8.002 1.679 -3.378 1.00 0.00 S HETATM 1183 S4 SF4 A 79 -8.013 1.197 -0.016 1.00 0.00 S