USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 312 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 25 ASN : amide:sc= -9.77! C(o=-9.8!,f=-21!) USER MOD Set 1.2: A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 9 THR OG1 : rot 140:sc= -1.55! USER MOD Set 2.2: A 11 GLN : amide:sc= 0 K(o=-1.5,f=-4.1) USER MOD Single : A 10 MET CE :methyl 174:sc= 0 (180deg=-0.0351) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 100:sc= 0.569 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 23:sc= -3.64! USER MOD Single : A 33 SER OG : rot 180:sc= -3.98! USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -15! C(o=-15!,f=-12!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 51 N ALA A 4 -8.249 4.759 -3.146 1.00 0.00 N ATOM 52 CA ALA A 4 -8.861 4.645 -1.834 1.00 0.00 C ATOM 53 C ALA A 4 -9.105 3.184 -1.476 1.00 0.00 C ATOM 54 O ALA A 4 -8.589 2.686 -0.475 1.00 0.00 O ATOM 55 CB ALA A 4 -10.160 5.428 -1.797 1.00 0.00 C ATOM 0 HA ALA A 4 -8.178 5.063 -1.094 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -10.612 5.337 -0.809 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -9.958 6.478 -2.008 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -10.845 5.032 -2.547 1.00 0.00 H new ATOM 61 N PRO A 5 -9.889 2.471 -2.301 1.00 0.00 N ATOM 62 CA PRO A 5 -10.189 1.055 -2.074 1.00 0.00 C ATOM 63 C PRO A 5 -8.917 0.232 -1.910 1.00 0.00 C ATOM 64 O PRO A 5 -7.811 0.763 -2.005 1.00 0.00 O ATOM 65 CB PRO A 5 -10.940 0.636 -3.340 1.00 0.00 C ATOM 66 CG PRO A 5 -11.513 1.902 -3.879 1.00 0.00 C ATOM 67 CD PRO A 5 -10.531 2.984 -3.523 1.00 0.00 C ATOM 0 HA PRO A 5 -10.762 0.896 -1.161 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -10.270 0.167 -4.060 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -11.723 -0.088 -3.114 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -11.651 1.840 -4.958 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -12.492 2.104 -3.444 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -9.806 3.147 -4.320 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.029 3.937 -3.346 1.00 0.00 H new ATOM 75 N CYS A 6 -9.073 -1.063 -1.662 1.00 0.00 N ATOM 76 CA CYS A 6 -7.920 -1.937 -1.487 1.00 0.00 C ATOM 77 C CYS A 6 -8.328 -3.405 -1.446 1.00 0.00 C ATOM 78 O CYS A 6 -8.358 -4.017 -0.377 1.00 0.00 O ATOM 79 CB CYS A 6 -7.178 -1.572 -0.202 1.00 0.00 C ATOM 80 SG CYS A 6 -8.202 -1.679 1.301 1.00 0.00 S ATOM 0 H CYS A 6 -9.977 -1.527 -1.578 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.263 -1.794 -2.345 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.318 -2.233 -0.091 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.791 -0.557 -0.294 1.00 0.00 H new ATOM 85 N ILE A 7 -8.632 -3.969 -2.609 1.00 0.00 N ATOM 86 CA ILE A 7 -9.024 -5.369 -2.685 1.00 0.00 C ATOM 87 C ILE A 7 -8.262 -6.108 -3.778 1.00 0.00 C ATOM 88 O ILE A 7 -8.861 -6.690 -4.682 1.00 0.00 O ATOM 89 CB ILE A 7 -10.527 -5.528 -2.949 1.00 0.00 C ATOM 90 CG1 ILE A 7 -11.342 -4.905 -1.813 1.00 0.00 C ATOM 91 CG2 ILE A 7 -10.861 -7.004 -3.105 1.00 0.00 C ATOM 92 CD1 ILE A 7 -11.292 -3.392 -1.792 1.00 0.00 C ATOM 0 H ILE A 7 -8.615 -3.482 -3.505 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.780 -5.801 -1.715 1.00 0.00 H new ATOM 0 HB ILE A 7 -10.785 -5.006 -3.870 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -12.380 -5.225 -1.904 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -10.973 -5.286 -0.861 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -11.929 -7.118 -3.293 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -10.299 -7.418 -3.943 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.594 -7.536 -2.192 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -11.892 -3.020 -0.961 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -10.260 -3.064 -1.670 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -11.689 -3.002 -2.729 1.00 0.00 H new ATOM 104 N CYS A 8 -6.938 -6.094 -3.687 1.00 0.00 N ATOM 105 CA CYS A 8 -6.104 -6.778 -4.661 1.00 0.00 C ATOM 106 C CYS A 8 -5.987 -8.249 -4.306 1.00 0.00 C ATOM 107 O CYS A 8 -5.982 -9.118 -5.176 1.00 0.00 O ATOM 108 CB CYS A 8 -4.716 -6.144 -4.699 1.00 0.00 C ATOM 109 SG CYS A 8 -4.667 -4.537 -5.545 1.00 0.00 S ATOM 0 H CYS A 8 -6.421 -5.616 -2.949 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.565 -6.685 -5.644 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.356 -6.018 -3.678 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.028 -6.827 -5.197 1.00 0.00 H new ATOM 114 N THR A 9 -5.889 -8.515 -3.011 1.00 0.00 N ATOM 115 CA THR A 9 -5.768 -9.871 -2.515 1.00 0.00 C ATOM 116 C THR A 9 -5.878 -9.920 -1.002 1.00 0.00 C ATOM 117 O THR A 9 -5.313 -9.081 -0.300 1.00 0.00 O ATOM 118 CB THR A 9 -4.429 -10.466 -2.932 1.00 0.00 C ATOM 119 OG1 THR A 9 -4.189 -11.685 -2.253 1.00 0.00 O ATOM 120 CG2 THR A 9 -3.256 -9.550 -2.663 1.00 0.00 C ATOM 0 H THR A 9 -5.891 -7.801 -2.283 1.00 0.00 H new ATOM 0 HA THR A 9 -6.585 -10.451 -2.945 1.00 0.00 H new ATOM 0 HB THR A 9 -4.505 -10.622 -4.008 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.784 -12.329 -2.871 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.334 -10.036 -2.984 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.387 -8.619 -3.215 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.200 -9.334 -1.596 1.00 0.00 H new ATOM 128 N MET A 10 -6.570 -10.930 -0.506 1.00 0.00 N ATOM 129 CA MET A 10 -6.712 -11.119 0.926 1.00 0.00 C ATOM 130 C MET A 10 -5.648 -12.099 1.396 1.00 0.00 C ATOM 131 O MET A 10 -5.821 -12.795 2.396 1.00 0.00 O ATOM 132 CB MET A 10 -8.108 -11.647 1.265 1.00 0.00 C ATOM 133 CG MET A 10 -9.044 -10.584 1.816 1.00 0.00 C ATOM 134 SD MET A 10 -9.215 -9.169 0.712 1.00 0.00 S ATOM 135 CE MET A 10 -10.994 -9.115 0.508 1.00 0.00 C ATOM 0 H MET A 10 -7.043 -11.633 -1.075 1.00 0.00 H new ATOM 0 HA MET A 10 -6.584 -10.163 1.434 1.00 0.00 H new ATOM 0 HB2 MET A 10 -8.551 -12.080 0.368 1.00 0.00 H new ATOM 0 HB3 MET A 10 -8.016 -12.451 1.995 1.00 0.00 H new ATOM 0 HG2 MET A 10 -10.026 -11.025 1.990 1.00 0.00 H new ATOM 0 HG3 MET A 10 -8.672 -10.243 2.782 1.00 0.00 H new ATOM 0 HE1 MET A 10 -11.268 -8.228 -0.063 1.00 0.00 H new ATOM 0 HE2 MET A 10 -11.326 -10.006 -0.024 1.00 0.00 H new ATOM 0 HE3 MET A 10 -11.472 -9.078 1.487 1.00 0.00 H new ATOM 145 N GLN A 11 -4.547 -12.156 0.644 1.00 0.00 N ATOM 146 CA GLN A 11 -3.452 -13.065 0.958 1.00 0.00 C ATOM 147 C GLN A 11 -2.406 -12.400 1.851 1.00 0.00 C ATOM 148 O GLN A 11 -2.594 -12.296 3.064 1.00 0.00 O ATOM 149 CB GLN A 11 -2.804 -13.567 -0.332 1.00 0.00 C ATOM 150 CG GLN A 11 -3.470 -14.809 -0.903 1.00 0.00 C ATOM 151 CD GLN A 11 -2.883 -15.226 -2.237 1.00 0.00 C ATOM 152 OE1 GLN A 11 -2.491 -14.385 -3.047 1.00 0.00 O ATOM 153 NE2 GLN A 11 -2.820 -16.531 -2.472 1.00 0.00 N ATOM 0 H GLN A 11 -4.394 -11.582 -0.185 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.866 -13.911 1.508 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.835 -12.773 -1.078 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.753 -13.784 -0.141 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.368 -15.630 -0.193 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.537 -14.622 -1.023 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.157 -17.192 -1.772 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.435 -16.873 -3.353 1.00 0.00 H new ATOM 162 N TYR A 12 -1.299 -11.960 1.253 1.00 0.00 N ATOM 163 CA TYR A 12 -0.235 -11.322 2.013 1.00 0.00 C ATOM 164 C TYR A 12 0.921 -10.913 1.104 1.00 0.00 C ATOM 165 O TYR A 12 1.959 -11.574 1.078 1.00 0.00 O ATOM 166 CB TYR A 12 0.273 -12.270 3.102 1.00 0.00 C ATOM 167 CG TYR A 12 0.505 -11.600 4.439 1.00 0.00 C ATOM 168 CD1 TYR A 12 1.721 -10.993 4.734 1.00 0.00 C ATOM 169 CD2 TYR A 12 -0.491 -11.578 5.408 1.00 0.00 C ATOM 170 CE1 TYR A 12 1.936 -10.384 5.957 1.00 0.00 C ATOM 171 CE2 TYR A 12 -0.282 -10.970 6.631 1.00 0.00 C ATOM 172 CZ TYR A 12 0.931 -10.375 6.901 1.00 0.00 C ATOM 173 OH TYR A 12 1.141 -9.770 8.118 1.00 0.00 O ATOM 0 H TYR A 12 -1.120 -12.035 0.252 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.642 -10.423 2.476 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.447 -13.078 3.232 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.206 -12.725 2.768 1.00 0.00 H new ATOM 0 HD1 TYR A 12 2.510 -10.997 3.996 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.443 -12.044 5.202 1.00 0.00 H new ATOM 0 HE1 TYR A 12 2.886 -9.918 6.172 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -1.067 -10.961 7.373 1.00 0.00 H new ATOM 0 HH TYR A 12 0.334 -9.851 8.667 1.00 0.00 H new ATOM 183 N ASP A 13 0.746 -9.812 0.377 1.00 0.00 N ATOM 184 CA ASP A 13 1.787 -9.309 -0.506 1.00 0.00 C ATOM 185 C ASP A 13 2.325 -8.003 0.056 1.00 0.00 C ATOM 186 O ASP A 13 2.158 -6.937 -0.536 1.00 0.00 O ATOM 187 CB ASP A 13 1.242 -9.093 -1.921 1.00 0.00 C ATOM 188 CG ASP A 13 2.144 -9.687 -2.985 1.00 0.00 C ATOM 189 OD1 ASP A 13 2.184 -10.930 -3.105 1.00 0.00 O ATOM 190 OD2 ASP A 13 2.813 -8.909 -3.699 1.00 0.00 O ATOM 0 H ASP A 13 -0.108 -9.254 0.384 1.00 0.00 H new ATOM 0 HA ASP A 13 2.591 -10.042 -0.565 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.251 -9.540 -1.998 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.125 -8.025 -2.103 1.00 0.00 H new ATOM 195 N PRO A 14 2.962 -8.078 1.232 1.00 0.00 N ATOM 196 CA PRO A 14 3.513 -6.909 1.916 1.00 0.00 C ATOM 197 C PRO A 14 4.498 -6.132 1.054 1.00 0.00 C ATOM 198 O PRO A 14 5.672 -6.486 0.953 1.00 0.00 O ATOM 199 CB PRO A 14 4.212 -7.493 3.147 1.00 0.00 C ATOM 200 CG PRO A 14 4.342 -8.952 2.873 1.00 0.00 C ATOM 201 CD PRO A 14 3.181 -9.311 1.997 1.00 0.00 C ATOM 0 HA PRO A 14 2.733 -6.189 2.163 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.189 -7.033 3.299 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.631 -7.313 4.051 1.00 0.00 H new ATOM 0 HG2 PRO A 14 5.288 -9.174 2.378 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.325 -9.526 3.799 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.410 -10.156 1.347 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.303 -9.587 2.581 1.00 0.00 H new ATOM 209 N VAL A 15 4.006 -5.062 0.440 1.00 0.00 N ATOM 210 CA VAL A 15 4.817 -4.216 -0.407 1.00 0.00 C ATOM 211 C VAL A 15 5.270 -2.984 0.342 1.00 0.00 C ATOM 212 O VAL A 15 4.472 -2.282 0.965 1.00 0.00 O ATOM 213 CB VAL A 15 4.036 -3.784 -1.658 1.00 0.00 C ATOM 214 CG1 VAL A 15 3.562 -4.997 -2.444 1.00 0.00 C ATOM 215 CG2 VAL A 15 2.861 -2.899 -1.270 1.00 0.00 C ATOM 0 H VAL A 15 3.034 -4.763 0.519 1.00 0.00 H new ATOM 0 HA VAL A 15 5.689 -4.795 -0.710 1.00 0.00 H new ATOM 0 HB VAL A 15 4.704 -3.208 -2.299 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.012 -4.667 -3.325 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.423 -5.589 -2.754 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.911 -5.606 -1.816 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.318 -2.601 -2.167 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.193 -3.450 -0.608 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.229 -2.010 -0.757 1.00 0.00 H new ATOM 225 N CYS A 16 6.559 -2.729 0.265 1.00 0.00 N ATOM 226 CA CYS A 16 7.153 -1.586 0.914 1.00 0.00 C ATOM 227 C CYS A 16 6.898 -0.329 0.102 1.00 0.00 C ATOM 228 O CYS A 16 7.321 -0.224 -1.049 1.00 0.00 O ATOM 229 CB CYS A 16 8.641 -1.831 1.097 1.00 0.00 C ATOM 230 SG CYS A 16 9.206 -1.728 2.826 1.00 0.00 S ATOM 0 H CYS A 16 7.222 -3.309 -0.249 1.00 0.00 H new ATOM 0 HA CYS A 16 6.699 -1.443 1.895 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.887 -2.818 0.704 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.194 -1.104 0.502 1.00 0.00 H new ATOM 235 N GLY A 17 6.180 0.617 0.700 1.00 0.00 N ATOM 236 CA GLY A 17 5.863 1.835 0.005 1.00 0.00 C ATOM 237 C GLY A 17 6.602 3.028 0.545 1.00 0.00 C ATOM 238 O GLY A 17 6.786 3.172 1.772 1.00 0.00 O ATOM 0 H GLY A 17 5.816 0.555 1.651 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.100 1.716 -1.052 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.791 2.017 0.073 1.00 0.00 H new ATOM 242 N SER A 18 7.021 3.882 -0.389 1.00 0.00 N ATOM 243 CA SER A 18 7.744 5.092 -0.068 1.00 0.00 C ATOM 244 C SER A 18 7.115 5.755 1.131 1.00 0.00 C ATOM 245 O SER A 18 6.114 6.469 1.017 1.00 0.00 O ATOM 246 CB SER A 18 7.767 6.046 -1.264 1.00 0.00 C ATOM 247 OG SER A 18 8.870 5.777 -2.111 1.00 0.00 O ATOM 0 H SER A 18 6.864 3.746 -1.388 1.00 0.00 H new ATOM 0 HA SER A 18 8.776 4.833 0.170 1.00 0.00 H new ATOM 0 HB2 SER A 18 6.839 5.949 -1.828 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.819 7.076 -0.911 1.00 0.00 H new ATOM 0 HG SER A 18 8.569 5.254 -2.883 1.00 0.00 H new ATOM 253 N ASP A 19 7.711 5.476 2.275 1.00 0.00 N ATOM 254 CA ASP A 19 7.257 5.992 3.555 1.00 0.00 C ATOM 255 C ASP A 19 7.885 5.169 4.669 1.00 0.00 C ATOM 256 O ASP A 19 8.004 5.622 5.808 1.00 0.00 O ATOM 257 CB ASP A 19 5.731 5.935 3.650 1.00 0.00 C ATOM 258 CG ASP A 19 5.229 6.135 5.066 1.00 0.00 C ATOM 259 OD1 ASP A 19 5.909 6.837 5.844 1.00 0.00 O ATOM 260 OD2 ASP A 19 4.155 5.590 5.399 1.00 0.00 O ATOM 0 H ASP A 19 8.534 4.877 2.344 1.00 0.00 H new ATOM 0 HA ASP A 19 7.561 7.034 3.651 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.301 6.701 3.004 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.383 4.972 3.277 1.00 0.00 H new ATOM 265 N GLY A 20 8.280 3.945 4.323 1.00 0.00 N ATOM 266 CA GLY A 20 8.887 3.057 5.282 1.00 0.00 C ATOM 267 C GLY A 20 7.870 2.113 5.861 1.00 0.00 C ATOM 268 O GLY A 20 8.048 1.595 6.965 1.00 0.00 O ATOM 0 H GLY A 20 8.186 3.557 3.385 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.685 2.489 4.803 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.346 3.638 6.082 1.00 0.00 H new ATOM 272 N ILE A 21 6.786 1.891 5.121 1.00 0.00 N ATOM 273 CA ILE A 21 5.732 1.007 5.602 1.00 0.00 C ATOM 274 C ILE A 21 5.526 -0.189 4.678 1.00 0.00 C ATOM 275 O ILE A 21 5.389 -0.036 3.464 1.00 0.00 O ATOM 276 CB ILE A 21 4.388 1.757 5.760 1.00 0.00 C ATOM 277 CG1 ILE A 21 4.395 2.656 6.999 1.00 0.00 C ATOM 278 CG2 ILE A 21 3.232 0.772 5.844 1.00 0.00 C ATOM 279 CD1 ILE A 21 5.736 3.286 7.301 1.00 0.00 C ATOM 0 H ILE A 21 6.617 2.303 4.203 1.00 0.00 H new ATOM 0 HA ILE A 21 6.060 0.648 6.577 1.00 0.00 H new ATOM 0 HB ILE A 21 4.257 2.386 4.880 1.00 0.00 H new ATOM 0 HG12 ILE A 21 3.657 3.447 6.864 1.00 0.00 H new ATOM 0 HG13 ILE A 21 4.080 2.069 7.862 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.296 1.319 5.955 1.00 0.00 H new ATOM 0 HG22 ILE A 21 3.197 0.173 4.934 1.00 0.00 H new ATOM 0 HG23 ILE A 21 3.374 0.117 6.704 1.00 0.00 H new ATOM 0 HD11 ILE A 21 5.654 3.907 8.193 1.00 0.00 H new ATOM 0 HD12 ILE A 21 6.476 2.504 7.470 1.00 0.00 H new ATOM 0 HD13 ILE A 21 6.047 3.903 6.458 1.00 0.00 H new ATOM 291 N THR A 22 5.468 -1.376 5.272 1.00 0.00 N ATOM 292 CA THR A 22 5.236 -2.599 4.516 1.00 0.00 C ATOM 293 C THR A 22 3.743 -2.903 4.490 1.00 0.00 C ATOM 294 O THR A 22 3.184 -3.433 5.450 1.00 0.00 O ATOM 295 CB THR A 22 6.003 -3.772 5.124 1.00 0.00 C ATOM 296 OG1 THR A 22 7.255 -3.346 5.632 1.00 0.00 O ATOM 297 CG2 THR A 22 6.258 -4.883 4.131 1.00 0.00 C ATOM 0 H THR A 22 5.579 -1.516 6.276 1.00 0.00 H new ATOM 0 HA THR A 22 5.596 -2.455 3.497 1.00 0.00 H new ATOM 0 HB THR A 22 5.370 -4.156 5.924 1.00 0.00 H new ATOM 0 HG1 THR A 22 7.729 -4.112 6.018 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.806 -5.689 4.619 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.307 -5.264 3.759 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.845 -4.498 3.297 1.00 0.00 H new ATOM 305 N TYR A 23 3.104 -2.522 3.396 1.00 0.00 N ATOM 306 CA TYR A 23 1.668 -2.702 3.229 1.00 0.00 C ATOM 307 C TYR A 23 1.310 -4.113 2.797 1.00 0.00 C ATOM 308 O TYR A 23 1.784 -4.598 1.777 1.00 0.00 O ATOM 309 CB TYR A 23 1.180 -1.681 2.220 1.00 0.00 C ATOM 310 CG TYR A 23 1.658 -0.294 2.575 1.00 0.00 C ATOM 311 CD1 TYR A 23 1.017 0.451 3.557 1.00 0.00 C ATOM 312 CD2 TYR A 23 2.771 0.256 1.952 1.00 0.00 C ATOM 313 CE1 TYR A 23 1.468 1.712 3.899 1.00 0.00 C ATOM 314 CE2 TYR A 23 3.227 1.515 2.289 1.00 0.00 C ATOM 315 CZ TYR A 23 2.573 2.239 3.263 1.00 0.00 C ATOM 316 OH TYR A 23 3.025 3.494 3.601 1.00 0.00 O ATOM 0 H TYR A 23 3.563 -2.080 2.600 1.00 0.00 H new ATOM 0 HA TYR A 23 1.176 -2.550 4.190 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.537 -1.949 1.226 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.091 -1.695 2.182 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.155 0.039 4.060 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.288 -0.310 1.192 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.957 2.282 4.661 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.091 1.930 1.792 1.00 0.00 H new ATOM 0 HH TYR A 23 2.721 3.719 4.505 1.00 0.00 H new ATOM 326 N GLY A 24 0.449 -4.756 3.583 1.00 0.00 N ATOM 327 CA GLY A 24 0.024 -6.109 3.288 1.00 0.00 C ATOM 328 C GLY A 24 -0.148 -6.340 1.813 1.00 0.00 C ATOM 329 O GLY A 24 0.053 -7.443 1.318 1.00 0.00 O ATOM 0 H GLY A 24 0.036 -4.357 4.426 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.758 -6.813 3.681 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.918 -6.312 3.798 1.00 0.00 H new ATOM 333 N ASN A 25 -0.513 -5.282 1.114 1.00 0.00 N ATOM 334 CA ASN A 25 -0.714 -5.351 -0.328 1.00 0.00 C ATOM 335 C ASN A 25 -0.774 -3.955 -0.941 1.00 0.00 C ATOM 336 O ASN A 25 -1.247 -3.010 -0.310 1.00 0.00 O ATOM 337 CB ASN A 25 -1.998 -6.120 -0.661 1.00 0.00 C ATOM 338 CG ASN A 25 -1.908 -7.588 -0.303 1.00 0.00 C ATOM 339 OD1 ASN A 25 -0.932 -8.262 -0.632 1.00 0.00 O ATOM 340 ND2 ASN A 25 -2.933 -8.092 0.372 1.00 0.00 N ATOM 0 H ASN A 25 -0.678 -4.361 1.519 1.00 0.00 H new ATOM 0 HA ASN A 25 0.137 -5.882 -0.755 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.835 -5.670 -0.127 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.210 -6.022 -1.726 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.933 -9.076 0.640 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.721 -7.495 0.623 1.00 0.00 H new ATOM 347 N ALA A 26 -0.303 -3.834 -2.178 1.00 0.00 N ATOM 348 CA ALA A 26 -0.318 -2.555 -2.879 1.00 0.00 C ATOM 349 C ALA A 26 -1.700 -1.924 -2.782 1.00 0.00 C ATOM 350 O ALA A 26 -1.851 -0.704 -2.837 1.00 0.00 O ATOM 351 CB ALA A 26 0.084 -2.741 -4.335 1.00 0.00 C ATOM 0 H ALA A 26 0.093 -4.605 -2.715 1.00 0.00 H new ATOM 0 HA ALA A 26 0.405 -1.888 -2.409 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.067 -1.777 -4.843 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.089 -3.160 -4.384 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.616 -3.420 -4.822 1.00 0.00 H new ATOM 357 N CYS A 27 -2.700 -2.779 -2.607 1.00 0.00 N ATOM 358 CA CYS A 27 -4.077 -2.338 -2.463 1.00 0.00 C ATOM 359 C CYS A 27 -4.267 -1.808 -1.063 1.00 0.00 C ATOM 360 O CYS A 27 -4.695 -0.671 -0.867 1.00 0.00 O ATOM 361 CB CYS A 27 -5.050 -3.478 -2.739 1.00 0.00 C ATOM 362 SG CYS A 27 -5.845 -3.375 -4.374 1.00 0.00 S ATOM 0 H CYS A 27 -2.578 -3.791 -2.561 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.283 -1.552 -3.190 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.518 -4.426 -2.662 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.821 -3.482 -1.969 1.00 0.00 H new ATOM 367 N MET A 28 -3.879 -2.615 -0.082 1.00 0.00 N ATOM 368 CA MET A 28 -3.940 -2.185 1.300 1.00 0.00 C ATOM 369 C MET A 28 -3.385 -0.777 1.333 1.00 0.00 C ATOM 370 O MET A 28 -3.916 0.122 1.985 1.00 0.00 O ATOM 371 CB MET A 28 -3.097 -3.114 2.159 1.00 0.00 C ATOM 372 CG MET A 28 -3.638 -4.531 2.226 1.00 0.00 C ATOM 373 SD MET A 28 -3.767 -5.145 3.916 1.00 0.00 S ATOM 374 CE MET A 28 -4.561 -6.727 3.640 1.00 0.00 C ATOM 0 H MET A 28 -3.523 -3.561 -0.221 1.00 0.00 H new ATOM 0 HA MET A 28 -4.958 -2.209 1.688 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.081 -3.139 1.765 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.037 -2.708 3.169 1.00 0.00 H new ATOM 0 HG2 MET A 28 -4.621 -4.563 1.756 1.00 0.00 H new ATOM 0 HG3 MET A 28 -2.988 -5.192 1.652 1.00 0.00 H new ATOM 0 HE1 MET A 28 -4.710 -7.231 4.595 1.00 0.00 H new ATOM 0 HE2 MET A 28 -5.526 -6.571 3.158 1.00 0.00 H new ATOM 0 HE3 MET A 28 -3.931 -7.343 2.999 1.00 0.00 H new ATOM 384 N LEU A 29 -2.334 -0.610 0.538 1.00 0.00 N ATOM 385 CA LEU A 29 -1.688 0.667 0.351 1.00 0.00 C ATOM 386 C LEU A 29 -2.694 1.679 -0.122 1.00 0.00 C ATOM 387 O LEU A 29 -2.873 2.738 0.476 1.00 0.00 O ATOM 388 CB LEU A 29 -0.603 0.526 -0.704 1.00 0.00 C ATOM 389 CG LEU A 29 0.793 0.937 -0.260 1.00 0.00 C ATOM 390 CD1 LEU A 29 1.597 1.428 -1.448 1.00 0.00 C ATOM 391 CD2 LEU A 29 0.717 2.024 0.798 1.00 0.00 C ATOM 0 H LEU A 29 -1.909 -1.368 0.004 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.255 0.994 1.296 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.571 -0.513 -1.032 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.882 1.125 -1.571 1.00 0.00 H new ATOM 0 HG LEU A 29 1.288 0.066 0.169 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.594 1.719 -1.117 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.678 0.631 -2.187 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.098 2.288 -1.895 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.725 2.305 1.104 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.205 2.895 0.389 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.166 1.653 1.662 1.00 0.00 H new ATOM 403 N LEU A 30 -3.363 1.333 -1.205 1.00 0.00 N ATOM 404 CA LEU A 30 -4.377 2.195 -1.758 1.00 0.00 C ATOM 405 C LEU A 30 -5.282 2.648 -0.628 1.00 0.00 C ATOM 406 O LEU A 30 -5.745 3.792 -0.598 1.00 0.00 O ATOM 407 CB LEU A 30 -5.175 1.453 -2.832 1.00 0.00 C ATOM 408 CG LEU A 30 -4.509 1.380 -4.209 1.00 0.00 C ATOM 409 CD1 LEU A 30 -5.552 1.210 -5.301 1.00 0.00 C ATOM 410 CD2 LEU A 30 -3.665 2.619 -4.464 1.00 0.00 C ATOM 0 H LEU A 30 -3.219 0.461 -1.715 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.918 3.064 -2.230 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -5.364 0.438 -2.484 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.145 1.939 -2.941 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.853 0.510 -4.224 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.058 1.160 -6.271 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -6.111 0.290 -5.131 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.237 2.058 -5.285 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -3.201 2.547 -5.448 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -4.299 3.505 -4.426 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.890 2.694 -3.702 1.00 0.00 H new ATOM 422 N CYS A 31 -5.496 1.750 0.329 1.00 0.00 N ATOM 423 CA CYS A 31 -6.312 2.074 1.484 1.00 0.00 C ATOM 424 C CYS A 31 -5.520 2.988 2.411 1.00 0.00 C ATOM 425 O CYS A 31 -6.074 3.874 3.063 1.00 0.00 O ATOM 426 CB CYS A 31 -6.731 0.802 2.225 1.00 0.00 C ATOM 427 SG CYS A 31 -8.431 0.256 1.869 1.00 0.00 S ATOM 0 H CYS A 31 -5.118 0.803 0.325 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.217 2.583 1.152 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.041 -0.001 1.964 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.633 0.971 3.297 1.00 0.00 H new ATOM 432 N ALA A 32 -4.206 2.772 2.438 1.00 0.00 N ATOM 433 CA ALA A 32 -3.306 3.575 3.249 1.00 0.00 C ATOM 434 C ALA A 32 -3.327 5.020 2.785 1.00 0.00 C ATOM 435 O ALA A 32 -3.596 5.929 3.564 1.00 0.00 O ATOM 436 CB ALA A 32 -1.891 3.020 3.185 1.00 0.00 C ATOM 0 H ALA A 32 -3.742 2.040 1.901 1.00 0.00 H new ATOM 0 HA ALA A 32 -3.645 3.535 4.284 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -1.231 3.634 3.798 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -1.885 1.996 3.558 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.542 3.032 2.152 1.00 0.00 H new ATOM 442 N SER A 33 -3.051 5.227 1.504 1.00 0.00 N ATOM 443 CA SER A 33 -3.052 6.570 0.942 1.00 0.00 C ATOM 444 C SER A 33 -4.355 7.285 1.275 1.00 0.00 C ATOM 445 O SER A 33 -4.377 8.498 1.479 1.00 0.00 O ATOM 446 CB SER A 33 -2.869 6.520 -0.577 1.00 0.00 C ATOM 447 OG SER A 33 -2.108 5.392 -0.967 1.00 0.00 O ATOM 0 H SER A 33 -2.825 4.487 0.839 1.00 0.00 H new ATOM 0 HA SER A 33 -2.220 7.120 1.381 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.845 6.488 -1.062 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.374 7.430 -0.916 1.00 0.00 H new ATOM 0 HG SER A 33 -2.009 5.385 -1.942 1.00 0.00 H new ATOM 453 N ALA A 34 -5.443 6.522 1.306 1.00 0.00 N ATOM 454 CA ALA A 34 -6.761 7.083 1.589 1.00 0.00 C ATOM 455 C ALA A 34 -7.110 7.070 3.079 1.00 0.00 C ATOM 456 O ALA A 34 -8.178 7.544 3.468 1.00 0.00 O ATOM 457 CB ALA A 34 -7.822 6.331 0.804 1.00 0.00 C ATOM 0 H ALA A 34 -5.439 5.516 1.139 1.00 0.00 H new ATOM 0 HA ALA A 34 -6.733 8.128 1.279 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -8.803 6.755 1.020 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -7.616 6.418 -0.263 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.810 5.279 1.091 1.00 0.00 H new ATOM 463 N ARG A 35 -6.232 6.523 3.915 1.00 0.00 N ATOM 464 CA ARG A 35 -6.509 6.464 5.351 1.00 0.00 C ATOM 465 C ARG A 35 -5.450 7.197 6.176 1.00 0.00 C ATOM 466 O ARG A 35 -5.687 7.538 7.335 1.00 0.00 O ATOM 467 CB ARG A 35 -6.615 5.009 5.812 1.00 0.00 C ATOM 468 CG ARG A 35 -5.272 4.327 6.000 1.00 0.00 C ATOM 469 CD ARG A 35 -5.375 2.827 5.774 1.00 0.00 C ATOM 470 NE ARG A 35 -6.688 2.304 6.145 1.00 0.00 N ATOM 471 CZ ARG A 35 -7.034 1.992 7.391 1.00 0.00 C ATOM 472 NH1 ARG A 35 -6.169 2.157 8.383 1.00 0.00 N ATOM 473 NH2 ARG A 35 -8.244 1.514 7.646 1.00 0.00 N ATOM 0 H ARG A 35 -5.338 6.121 3.633 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.461 6.969 5.515 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -7.164 4.975 6.753 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.198 4.448 5.082 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.546 4.752 5.307 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.902 4.520 7.007 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -5.180 2.605 4.725 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.606 2.320 6.356 1.00 0.00 H new ATOM 0 HE ARG A 35 -7.379 2.171 5.406 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.237 2.524 8.191 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.436 1.917 9.338 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -8.912 1.385 6.886 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.507 1.275 8.602 1.00 0.00 H new ATOM 487 N SER A 36 -4.286 7.431 5.584 1.00 0.00 N ATOM 488 CA SER A 36 -3.203 8.114 6.275 1.00 0.00 C ATOM 489 C SER A 36 -3.284 9.627 6.072 1.00 0.00 C ATOM 490 O SER A 36 -4.048 10.309 6.757 1.00 0.00 O ATOM 491 CB SER A 36 -1.856 7.573 5.792 1.00 0.00 C ATOM 492 OG SER A 36 -0.779 8.208 6.459 1.00 0.00 O ATOM 0 H SER A 36 -4.069 7.157 4.626 1.00 0.00 H new ATOM 0 HA SER A 36 -3.299 7.921 7.343 1.00 0.00 H new ATOM 0 HB2 SER A 36 -1.810 6.498 5.964 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.763 7.728 4.717 1.00 0.00 H new ATOM 0 HG SER A 36 0.069 7.842 6.132 1.00 0.00 H new ATOM 498 N ASP A 37 -2.499 10.149 5.134 1.00 0.00 N ATOM 499 CA ASP A 37 -2.493 11.579 4.854 1.00 0.00 C ATOM 500 C ASP A 37 -1.492 11.918 3.753 1.00 0.00 C ATOM 501 O ASP A 37 -1.686 12.871 2.998 1.00 0.00 O ATOM 502 CB ASP A 37 -2.166 12.367 6.124 1.00 0.00 C ATOM 503 CG ASP A 37 -0.856 11.938 6.759 1.00 0.00 C ATOM 504 OD1 ASP A 37 -0.007 11.369 6.042 1.00 0.00 O ATOM 505 OD2 ASP A 37 -0.681 12.173 7.972 1.00 0.00 O ATOM 0 H ASP A 37 -1.860 9.603 4.556 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.488 11.860 4.508 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -2.118 13.429 5.885 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -2.974 12.238 6.845 1.00 0.00 H new ATOM 510 N THR A 38 -0.420 11.135 3.667 1.00 0.00 N ATOM 511 CA THR A 38 0.609 11.356 2.658 1.00 0.00 C ATOM 512 C THR A 38 0.550 10.279 1.581 1.00 0.00 C ATOM 513 O THR A 38 0.380 9.096 1.876 1.00 0.00 O ATOM 514 CB THR A 38 1.995 11.373 3.306 1.00 0.00 C ATOM 515 OG1 THR A 38 3.008 11.424 2.319 1.00 0.00 O ATOM 516 CG2 THR A 38 2.264 10.164 4.176 1.00 0.00 C ATOM 0 H THR A 38 -0.242 10.342 4.284 1.00 0.00 H new ATOM 0 HA THR A 38 0.425 12.323 2.191 1.00 0.00 H new ATOM 0 HB THR A 38 2.009 12.263 3.934 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.887 11.436 2.753 1.00 0.00 H new ATOM 0 HG21 THR A 38 3.263 10.239 4.605 1.00 0.00 H new ATOM 0 HG22 THR A 38 1.527 10.122 4.978 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.195 9.259 3.573 1.00 0.00 H new ATOM 524 N PRO A 39 0.683 10.684 0.312 1.00 0.00 N ATOM 525 CA PRO A 39 0.639 9.759 -0.824 1.00 0.00 C ATOM 526 C PRO A 39 1.905 8.916 -0.947 1.00 0.00 C ATOM 527 O PRO A 39 2.850 9.297 -1.638 1.00 0.00 O ATOM 528 CB PRO A 39 0.500 10.692 -2.026 1.00 0.00 C ATOM 529 CG PRO A 39 1.144 11.962 -1.593 1.00 0.00 C ATOM 530 CD PRO A 39 0.878 12.080 -0.116 1.00 0.00 C ATOM 0 HA PRO A 39 -0.169 9.034 -0.727 1.00 0.00 H new ATOM 0 HB2 PRO A 39 0.991 10.279 -2.907 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -0.547 10.848 -2.288 1.00 0.00 H new ATOM 0 HG2 PRO A 39 2.215 11.946 -1.796 1.00 0.00 H new ATOM 0 HG3 PRO A 39 0.730 12.813 -2.133 1.00 0.00 H new ATOM 0 HD2 PRO A 39 1.713 12.547 0.406 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -0.004 12.688 0.086 1.00 0.00 H new ATOM 538 N ILE A 40 1.910 7.761 -0.287 1.00 0.00 N ATOM 539 CA ILE A 40 3.049 6.857 -0.337 1.00 0.00 C ATOM 540 C ILE A 40 3.408 6.535 -1.780 1.00 0.00 C ATOM 541 O ILE A 40 2.653 6.851 -2.701 1.00 0.00 O ATOM 542 CB ILE A 40 2.730 5.540 0.386 1.00 0.00 C ATOM 543 CG1 ILE A 40 1.563 4.845 -0.324 1.00 0.00 C ATOM 544 CG2 ILE A 40 2.414 5.799 1.855 1.00 0.00 C ATOM 545 CD1 ILE A 40 0.216 5.078 0.327 1.00 0.00 C ATOM 0 H ILE A 40 1.135 7.431 0.289 1.00 0.00 H new ATOM 0 HA ILE A 40 3.886 7.354 0.155 1.00 0.00 H new ATOM 0 HB ILE A 40 3.600 4.884 0.352 1.00 0.00 H new ATOM 0 HG12 ILE A 40 1.521 5.193 -1.356 1.00 0.00 H new ATOM 0 HG13 ILE A 40 1.758 3.773 -0.357 1.00 0.00 H new ATOM 0 HG21 ILE A 40 2.190 4.855 2.351 1.00 0.00 H new ATOM 0 HG22 ILE A 40 3.274 6.267 2.335 1.00 0.00 H new ATOM 0 HG23 ILE A 40 1.552 6.461 1.930 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -0.556 4.553 -0.236 1.00 0.00 H new ATOM 0 HD12 ILE A 40 0.237 4.704 1.351 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -0.004 6.145 0.336 1.00 0.00 H new ATOM 557 N GLU A 41 4.553 5.895 -1.978 1.00 0.00 N ATOM 558 CA GLU A 41 4.982 5.526 -3.327 1.00 0.00 C ATOM 559 C GLU A 41 5.767 4.219 -3.314 1.00 0.00 C ATOM 560 O GLU A 41 6.959 4.213 -3.014 1.00 0.00 O ATOM 561 CB GLU A 41 5.825 6.642 -3.944 1.00 0.00 C ATOM 562 CG GLU A 41 4.998 7.679 -4.686 1.00 0.00 C ATOM 563 CD GLU A 41 5.806 8.901 -5.077 1.00 0.00 C ATOM 564 OE1 GLU A 41 6.846 8.735 -5.748 1.00 0.00 O ATOM 565 OE2 GLU A 41 5.399 10.024 -4.713 1.00 0.00 O ATOM 0 H GLU A 41 5.196 5.622 -1.235 1.00 0.00 H new ATOM 0 HA GLU A 41 4.089 5.382 -3.936 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.393 7.136 -3.156 1.00 0.00 H new ATOM 0 HB3 GLU A 41 6.548 6.204 -4.632 1.00 0.00 H new ATOM 0 HG2 GLU A 41 4.575 7.226 -5.583 1.00 0.00 H new ATOM 0 HG3 GLU A 41 4.161 7.987 -4.059 1.00 0.00 H new ATOM 572 N LEU A 42 5.084 3.115 -3.635 1.00 0.00 N ATOM 573 CA LEU A 42 5.716 1.795 -3.652 1.00 0.00 C ATOM 574 C LEU A 42 7.193 1.898 -3.980 1.00 0.00 C ATOM 575 O LEU A 42 7.619 2.781 -4.725 1.00 0.00 O ATOM 576 CB LEU A 42 5.044 0.871 -4.661 1.00 0.00 C ATOM 577 CG LEU A 42 4.423 -0.399 -4.072 1.00 0.00 C ATOM 578 CD1 LEU A 42 5.493 -1.299 -3.477 1.00 0.00 C ATOM 579 CD2 LEU A 42 3.388 -0.039 -3.024 1.00 0.00 C ATOM 0 H LEU A 42 4.095 3.111 -3.886 1.00 0.00 H new ATOM 0 HA LEU A 42 5.599 1.376 -2.653 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.265 1.430 -5.179 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.780 0.582 -5.411 1.00 0.00 H new ATOM 0 HG LEU A 42 3.931 -0.946 -4.876 1.00 0.00 H new ATOM 0 HD11 LEU A 42 5.027 -2.194 -3.065 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.202 -1.584 -4.254 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.018 -0.765 -2.684 1.00 0.00 H new ATOM 0 HD21 LEU A 42 2.954 -0.951 -2.613 1.00 0.00 H new ATOM 0 HD22 LEU A 42 3.863 0.530 -2.224 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.602 0.563 -3.480 1.00 0.00 H new ATOM 591 N VAL A 43 7.970 0.991 -3.420 1.00 0.00 N ATOM 592 CA VAL A 43 9.407 0.982 -3.652 1.00 0.00 C ATOM 593 C VAL A 43 9.930 -0.433 -3.857 1.00 0.00 C ATOM 594 O VAL A 43 10.785 -0.671 -4.711 1.00 0.00 O ATOM 595 CB VAL A 43 10.171 1.627 -2.484 1.00 0.00 C ATOM 596 CG1 VAL A 43 11.357 2.427 -2.997 1.00 0.00 C ATOM 597 CG2 VAL A 43 9.258 2.505 -1.651 1.00 0.00 C ATOM 0 H VAL A 43 7.635 0.252 -2.803 1.00 0.00 H new ATOM 0 HA VAL A 43 9.577 1.564 -4.558 1.00 0.00 H new ATOM 0 HB VAL A 43 10.543 0.826 -1.845 1.00 0.00 H new ATOM 0 HG11 VAL A 43 11.885 2.876 -2.155 1.00 0.00 H new ATOM 0 HG12 VAL A 43 12.034 1.767 -3.540 1.00 0.00 H new ATOM 0 HG13 VAL A 43 11.004 3.213 -3.665 1.00 0.00 H new ATOM 0 HG21 VAL A 43 9.826 2.947 -0.833 1.00 0.00 H new ATOM 0 HG22 VAL A 43 8.845 3.297 -2.276 1.00 0.00 H new ATOM 0 HG23 VAL A 43 8.445 1.903 -1.245 1.00 0.00 H new ATOM 607 N HIS A 44 9.414 -1.369 -3.072 1.00 0.00 N ATOM 608 CA HIS A 44 9.830 -2.759 -3.169 1.00 0.00 C ATOM 609 C HIS A 44 8.728 -3.682 -2.674 1.00 0.00 C ATOM 610 O HIS A 44 8.285 -3.572 -1.536 1.00 0.00 O ATOM 611 CB HIS A 44 11.119 -2.996 -2.375 1.00 0.00 C ATOM 612 CG HIS A 44 11.571 -1.803 -1.589 1.00 0.00 C ATOM 613 ND1 HIS A 44 12.313 -0.775 -2.134 1.00 0.00 N ATOM 614 CD2 HIS A 44 11.372 -1.474 -0.293 1.00 0.00 C ATOM 615 CE1 HIS A 44 12.548 0.135 -1.205 1.00 0.00 C ATOM 616 NE2 HIS A 44 11.990 -0.264 -0.079 1.00 0.00 N ATOM 0 H HIS A 44 8.706 -1.189 -2.360 1.00 0.00 H new ATOM 0 HA HIS A 44 10.026 -2.983 -4.218 1.00 0.00 H new ATOM 0 HB2 HIS A 44 10.966 -3.833 -1.693 1.00 0.00 H new ATOM 0 HB3 HIS A 44 11.911 -3.287 -3.064 1.00 0.00 H new ATOM 0 HD2 HIS A 44 10.829 -2.054 0.439 1.00 0.00 H new ATOM 0 HE1 HIS A 44 13.103 1.051 -1.345 1.00 0.00 H new ATOM 0 HE2 HIS A 44 12.013 0.242 0.806 1.00 0.00 H new ATOM 625 N LYS A 45 8.284 -4.581 -3.546 1.00 0.00 N ATOM 626 CA LYS A 45 7.222 -5.525 -3.209 1.00 0.00 C ATOM 627 C LYS A 45 7.699 -6.560 -2.194 1.00 0.00 C ATOM 628 O LYS A 45 7.805 -7.746 -2.505 1.00 0.00 O ATOM 629 CB LYS A 45 6.718 -6.226 -4.471 1.00 0.00 C ATOM 630 CG LYS A 45 6.219 -5.269 -5.541 1.00 0.00 C ATOM 631 CD LYS A 45 4.854 -5.681 -6.066 1.00 0.00 C ATOM 632 CE LYS A 45 4.548 -5.017 -7.399 1.00 0.00 C ATOM 633 NZ LYS A 45 4.833 -5.921 -8.547 1.00 0.00 N ATOM 0 H LYS A 45 8.644 -4.677 -4.495 1.00 0.00 H new ATOM 0 HA LYS A 45 6.405 -4.961 -2.759 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.523 -6.833 -4.885 1.00 0.00 H new ATOM 0 HB3 LYS A 45 5.912 -6.908 -4.200 1.00 0.00 H new ATOM 0 HG2 LYS A 45 6.163 -4.261 -5.131 1.00 0.00 H new ATOM 0 HG3 LYS A 45 6.932 -5.239 -6.365 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.819 -6.764 -6.181 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.087 -5.412 -5.340 1.00 0.00 H new ATOM 0 HE2 LYS A 45 3.500 -4.718 -7.424 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.141 -4.108 -7.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.612 -5.432 -9.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.839 -6.186 -8.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.248 -6.777 -8.468 1.00 0.00 H new ATOM 647 N GLY A 46 7.980 -6.100 -0.980 1.00 0.00 N ATOM 648 CA GLY A 46 8.437 -6.984 0.066 1.00 0.00 C ATOM 649 C GLY A 46 8.707 -6.223 1.342 1.00 0.00 C ATOM 650 O GLY A 46 8.237 -5.098 1.507 1.00 0.00 O ATOM 0 H GLY A 46 7.897 -5.122 -0.704 1.00 0.00 H new ATOM 0 HA2 GLY A 46 7.687 -7.753 0.250 1.00 0.00 H new ATOM 0 HA3 GLY A 46 9.345 -7.494 -0.256 1.00 0.00 H new ATOM 654 N ARG A 47 9.466 -6.822 2.243 1.00 0.00 N ATOM 655 CA ARG A 47 9.788 -6.165 3.497 1.00 0.00 C ATOM 656 C ARG A 47 11.053 -5.338 3.355 1.00 0.00 C ATOM 657 O ARG A 47 12.015 -5.512 4.105 1.00 0.00 O ATOM 658 CB ARG A 47 9.940 -7.194 4.615 1.00 0.00 C ATOM 659 CG ARG A 47 8.732 -8.105 4.759 1.00 0.00 C ATOM 660 CD ARG A 47 9.058 -9.351 5.566 1.00 0.00 C ATOM 661 NE ARG A 47 10.492 -9.622 5.603 1.00 0.00 N ATOM 662 CZ ARG A 47 11.300 -9.224 6.583 1.00 0.00 C ATOM 663 NH1 ARG A 47 10.825 -8.519 7.603 1.00 0.00 N ATOM 664 NH2 ARG A 47 12.589 -9.529 6.543 1.00 0.00 N ATOM 0 H ARG A 47 9.867 -7.753 2.132 1.00 0.00 H new ATOM 0 HA ARG A 47 8.969 -5.495 3.756 1.00 0.00 H new ATOM 0 HB2 ARG A 47 10.824 -7.802 4.423 1.00 0.00 H new ATOM 0 HB3 ARG A 47 10.109 -6.674 5.558 1.00 0.00 H new ATOM 0 HG2 ARG A 47 7.921 -7.560 5.243 1.00 0.00 H new ATOM 0 HG3 ARG A 47 8.375 -8.395 3.771 1.00 0.00 H new ATOM 0 HD2 ARG A 47 8.686 -9.231 6.583 1.00 0.00 H new ATOM 0 HD3 ARG A 47 8.539 -10.207 5.136 1.00 0.00 H new ATOM 0 HE ARG A 47 10.900 -10.149 4.830 1.00 0.00 H new ATOM 0 HH11 ARG A 47 9.834 -8.279 7.639 1.00 0.00 H new ATOM 0 HH12 ARG A 47 11.451 -8.218 8.350 1.00 0.00 H new ATOM 0 HH21 ARG A 47 12.961 -10.068 5.762 1.00 0.00 H new ATOM 0 HH22 ARG A 47 13.209 -9.224 7.294 1.00 0.00 H new ATOM 678 N CYS A 48 11.035 -4.421 2.395 1.00 0.00 N ATOM 679 CA CYS A 48 12.168 -3.546 2.156 1.00 0.00 C ATOM 680 C CYS A 48 13.484 -4.312 2.255 1.00 0.00 C ATOM 681 O CYS A 48 14.446 -3.762 2.832 1.00 0.00 O ATOM 682 CB CYS A 48 12.141 -2.409 3.169 1.00 0.00 C ATOM 683 SG CYS A 48 11.095 -0.999 2.686 1.00 0.00 S ATOM 684 OXT CYS A 48 13.543 -5.455 1.756 1.00 0.00 O ATOM 0 H CYS A 48 10.244 -4.267 1.770 1.00 0.00 H new ATOM 0 HA CYS A 48 12.096 -3.142 1.146 1.00 0.00 H new ATOM 0 HB2 CYS A 48 11.788 -2.798 4.124 1.00 0.00 H new ATOM 0 HB3 CYS A 48 13.159 -2.054 3.326 1.00 0.00 H new