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 Single : A 9 THR OG1 : rot 180:sc= -0.0378! USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.318 X(o=-0.32,f=-0.019) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -48:sc= 0.996 USER MOD Single : A 23 TYR OH : rot 165:sc= -2.83! USER MOD Single : A 25 ASN : amide:sc= -2.56! C(o=-2.6!,f=-13!) USER MOD Single : A 28 MET CE :methyl 171:sc= 0 (180deg=-0.0676) USER MOD Single : A 33 SER OG : rot 163:sc= -2.57! 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= -12.5! C(o=-13!,f=-9.9!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 51 N ALA A 4 -9.580 2.648 -2.073 1.00 0.00 N ATOM 52 CA ALA A 4 -9.154 3.061 -0.748 1.00 0.00 C ATOM 53 C ALA A 4 -9.227 1.894 0.227 1.00 0.00 C ATOM 54 O ALA A 4 -8.200 1.381 0.660 1.00 0.00 O ATOM 55 CB ALA A 4 -9.995 4.228 -0.256 1.00 0.00 C ATOM 0 HA ALA A 4 -8.116 3.390 -0.808 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.661 4.523 0.739 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -9.886 5.069 -0.940 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -11.042 3.929 -0.213 1.00 0.00 H new ATOM 61 N PRO A 5 -10.447 1.439 0.567 1.00 0.00 N ATOM 62 CA PRO A 5 -10.645 0.321 1.475 1.00 0.00 C ATOM 63 C PRO A 5 -9.479 -0.657 1.427 1.00 0.00 C ATOM 64 O PRO A 5 -8.901 -0.892 0.366 1.00 0.00 O ATOM 65 CB PRO A 5 -11.925 -0.308 0.935 1.00 0.00 C ATOM 66 CG PRO A 5 -12.709 0.838 0.367 1.00 0.00 C ATOM 67 CD PRO A 5 -11.730 1.959 0.076 1.00 0.00 C ATOM 0 HA PRO A 5 -10.710 0.617 2.522 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -11.707 -1.054 0.171 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -12.480 -0.814 1.725 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -13.227 0.535 -0.543 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -13.472 1.168 1.072 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.688 2.187 -0.989 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -12.011 2.879 0.588 1.00 0.00 H new ATOM 75 N CYS A 6 -9.121 -1.210 2.577 1.00 0.00 N ATOM 76 CA CYS A 6 -8.002 -2.142 2.642 1.00 0.00 C ATOM 77 C CYS A 6 -8.473 -3.586 2.581 1.00 0.00 C ATOM 78 O CYS A 6 -8.154 -4.398 3.450 1.00 0.00 O ATOM 79 CB CYS A 6 -7.153 -1.910 3.900 1.00 0.00 C ATOM 80 SG CYS A 6 -7.885 -0.772 5.122 1.00 0.00 S ATOM 0 H CYS A 6 -9.583 -1.033 3.469 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.378 -1.952 1.768 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.974 -2.871 4.382 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.181 -1.519 3.598 1.00 0.00 H new ATOM 85 N ILE A 7 -9.225 -3.901 1.534 1.00 0.00 N ATOM 86 CA ILE A 7 -9.735 -5.243 1.332 1.00 0.00 C ATOM 87 C ILE A 7 -9.839 -5.559 -0.152 1.00 0.00 C ATOM 88 O ILE A 7 -10.887 -5.366 -0.769 1.00 0.00 O ATOM 89 CB ILE A 7 -11.113 -5.418 1.975 1.00 0.00 C ATOM 90 CG1 ILE A 7 -10.998 -5.403 3.499 1.00 0.00 C ATOM 91 CG2 ILE A 7 -11.750 -6.716 1.496 1.00 0.00 C ATOM 92 CD1 ILE A 7 -10.177 -6.547 4.051 1.00 0.00 C ATOM 0 H ILE A 7 -9.495 -3.236 0.809 1.00 0.00 H new ATOM 0 HA ILE A 7 -9.033 -5.930 1.806 1.00 0.00 H new ATOM 0 HB ILE A 7 -11.750 -4.586 1.675 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -10.551 -4.460 3.813 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -11.998 -5.441 3.932 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.730 -6.833 1.958 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.861 -6.688 0.412 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -11.115 -7.557 1.774 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -10.137 -6.475 5.138 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -10.636 -7.494 3.767 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -9.166 -6.498 3.646 1.00 0.00 H new ATOM 104 N CYS A 8 -8.749 -6.048 -0.715 1.00 0.00 N ATOM 105 CA CYS A 8 -8.706 -6.401 -2.124 1.00 0.00 C ATOM 106 C CYS A 8 -8.590 -7.907 -2.281 1.00 0.00 C ATOM 107 O CYS A 8 -9.207 -8.510 -3.158 1.00 0.00 O ATOM 108 CB CYS A 8 -7.516 -5.724 -2.792 1.00 0.00 C ATOM 109 SG CYS A 8 -7.958 -4.356 -3.904 1.00 0.00 S ATOM 0 H CYS A 8 -7.875 -6.211 -0.214 1.00 0.00 H new ATOM 0 HA CYS A 8 -9.627 -6.063 -2.600 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.847 -5.346 -2.019 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.959 -6.471 -3.358 1.00 0.00 H new ATOM 114 N THR A 9 -7.781 -8.496 -1.417 1.00 0.00 N ATOM 115 CA THR A 9 -7.546 -9.929 -1.428 1.00 0.00 C ATOM 116 C THR A 9 -6.726 -10.342 -0.219 1.00 0.00 C ATOM 117 O THR A 9 -6.575 -9.584 0.740 1.00 0.00 O ATOM 118 CB THR A 9 -6.798 -10.327 -2.698 1.00 0.00 C ATOM 119 OG1 THR A 9 -6.496 -11.711 -2.695 1.00 0.00 O ATOM 120 CG2 THR A 9 -5.499 -9.573 -2.882 1.00 0.00 C ATOM 0 H THR A 9 -7.270 -7.995 -0.690 1.00 0.00 H new ATOM 0 HA THR A 9 -8.512 -10.434 -1.397 1.00 0.00 H new ATOM 0 HB THR A 9 -7.469 -10.076 -3.520 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.019 -11.943 -3.519 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.015 -9.901 -3.802 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.704 -8.504 -2.941 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.841 -9.770 -2.036 1.00 0.00 H new ATOM 128 N MET A 10 -6.166 -11.535 -0.300 1.00 0.00 N ATOM 129 CA MET A 10 -5.315 -12.055 0.753 1.00 0.00 C ATOM 130 C MET A 10 -3.979 -12.475 0.160 1.00 0.00 C ATOM 131 O MET A 10 -3.220 -13.230 0.769 1.00 0.00 O ATOM 132 CB MET A 10 -5.983 -13.234 1.462 1.00 0.00 C ATOM 133 CG MET A 10 -6.542 -12.879 2.830 1.00 0.00 C ATOM 134 SD MET A 10 -7.382 -14.265 3.619 1.00 0.00 S ATOM 135 CE MET A 10 -8.790 -13.434 4.350 1.00 0.00 C ATOM 0 H MET A 10 -6.287 -12.166 -1.092 1.00 0.00 H new ATOM 0 HA MET A 10 -5.150 -11.273 1.494 1.00 0.00 H new ATOM 0 HB2 MET A 10 -6.790 -13.615 0.836 1.00 0.00 H new ATOM 0 HB3 MET A 10 -5.258 -14.040 1.572 1.00 0.00 H new ATOM 0 HG2 MET A 10 -5.730 -12.538 3.472 1.00 0.00 H new ATOM 0 HG3 MET A 10 -7.239 -12.047 2.729 1.00 0.00 H new ATOM 0 HE1 MET A 10 -9.409 -14.161 4.876 1.00 0.00 H new ATOM 0 HE2 MET A 10 -8.441 -12.678 5.053 1.00 0.00 H new ATOM 0 HE3 MET A 10 -9.378 -12.957 3.566 1.00 0.00 H new ATOM 145 N GLN A 11 -3.700 -11.968 -1.041 1.00 0.00 N ATOM 146 CA GLN A 11 -2.456 -12.270 -1.736 1.00 0.00 C ATOM 147 C GLN A 11 -1.281 -11.609 -1.035 1.00 0.00 C ATOM 148 O GLN A 11 -0.575 -10.791 -1.623 1.00 0.00 O ATOM 149 CB GLN A 11 -2.532 -11.799 -3.190 1.00 0.00 C ATOM 150 CG GLN A 11 -1.886 -12.756 -4.179 1.00 0.00 C ATOM 151 CD GLN A 11 -2.733 -12.968 -5.417 1.00 0.00 C ATOM 152 OE1 GLN A 11 -2.839 -14.085 -5.926 1.00 0.00 O ATOM 153 NE2 GLN A 11 -3.343 -11.896 -5.908 1.00 0.00 N ATOM 0 H GLN A 11 -4.324 -11.344 -1.552 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.308 -13.350 -1.723 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.578 -11.660 -3.463 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.049 -10.825 -3.273 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -0.911 -12.367 -4.472 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -1.714 -13.716 -3.692 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.227 -10.990 -5.454 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.928 -11.978 -6.740 1.00 0.00 H new ATOM 162 N TYR A 12 -1.097 -11.971 0.231 1.00 0.00 N ATOM 163 CA TYR A 12 -0.025 -11.430 1.062 1.00 0.00 C ATOM 164 C TYR A 12 1.149 -10.928 0.228 1.00 0.00 C ATOM 165 O TYR A 12 2.132 -11.643 0.025 1.00 0.00 O ATOM 166 CB TYR A 12 0.464 -12.492 2.048 1.00 0.00 C ATOM 167 CG TYR A 12 0.575 -11.995 3.472 1.00 0.00 C ATOM 168 CD1 TYR A 12 0.697 -10.639 3.751 1.00 0.00 C ATOM 169 CD2 TYR A 12 0.558 -12.886 4.539 1.00 0.00 C ATOM 170 CE1 TYR A 12 0.798 -10.185 5.053 1.00 0.00 C ATOM 171 CE2 TYR A 12 0.658 -12.438 5.842 1.00 0.00 C ATOM 172 CZ TYR A 12 0.777 -11.088 6.093 1.00 0.00 C ATOM 173 OH TYR A 12 0.877 -10.640 7.391 1.00 0.00 O ATOM 0 H TYR A 12 -1.688 -12.649 0.711 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.436 -10.580 1.607 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.219 -13.341 2.021 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.439 -12.856 1.723 1.00 0.00 H new ATOM 0 HD1 TYR A 12 0.713 -9.929 2.938 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.465 -13.945 4.346 1.00 0.00 H new ATOM 0 HE1 TYR A 12 0.893 -9.128 5.254 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.643 -13.143 6.660 1.00 0.00 H new ATOM 0 HH TYR A 12 0.845 -11.404 8.004 1.00 0.00 H new ATOM 183 N ASP A 13 1.048 -9.687 -0.234 1.00 0.00 N ATOM 184 CA ASP A 13 2.101 -9.073 -1.021 1.00 0.00 C ATOM 185 C ASP A 13 2.588 -7.820 -0.312 1.00 0.00 C ATOM 186 O ASP A 13 2.475 -6.711 -0.835 1.00 0.00 O ATOM 187 CB ASP A 13 1.593 -8.725 -2.422 1.00 0.00 C ATOM 188 CG ASP A 13 2.670 -8.860 -3.480 1.00 0.00 C ATOM 189 OD1 ASP A 13 3.197 -9.978 -3.653 1.00 0.00 O ATOM 190 OD2 ASP A 13 2.988 -7.845 -4.135 1.00 0.00 O ATOM 0 H ASP A 13 0.240 -9.086 -0.073 1.00 0.00 H new ATOM 0 HA ASP A 13 2.927 -9.777 -1.126 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.757 -9.377 -2.674 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.212 -7.704 -2.424 1.00 0.00 H new ATOM 195 N PRO A 14 3.130 -7.986 0.904 1.00 0.00 N ATOM 196 CA PRO A 14 3.625 -6.871 1.705 1.00 0.00 C ATOM 197 C PRO A 14 4.612 -6.015 0.932 1.00 0.00 C ATOM 198 O PRO A 14 5.817 -6.267 0.934 1.00 0.00 O ATOM 199 CB PRO A 14 4.299 -7.541 2.906 1.00 0.00 C ATOM 200 CG PRO A 14 4.435 -8.980 2.532 1.00 0.00 C ATOM 201 CD PRO A 14 3.298 -9.269 1.594 1.00 0.00 C ATOM 0 HA PRO A 14 2.824 -6.191 1.997 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.272 -7.094 3.110 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.699 -7.425 3.809 1.00 0.00 H new ATOM 0 HG2 PRO A 14 5.395 -9.170 2.053 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.387 -9.619 3.414 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.537 -10.075 0.901 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.395 -9.565 2.128 1.00 0.00 H new ATOM 209 N VAL A 15 4.080 -5.004 0.266 1.00 0.00 N ATOM 210 CA VAL A 15 4.873 -4.098 -0.525 1.00 0.00 C ATOM 211 C VAL A 15 5.277 -2.888 0.283 1.00 0.00 C ATOM 212 O VAL A 15 4.439 -2.171 0.831 1.00 0.00 O ATOM 213 CB VAL A 15 4.090 -3.648 -1.767 1.00 0.00 C ATOM 214 CG1 VAL A 15 3.658 -4.853 -2.588 1.00 0.00 C ATOM 215 CG2 VAL A 15 2.884 -2.815 -1.362 1.00 0.00 C ATOM 0 H VAL A 15 3.082 -4.794 0.263 1.00 0.00 H new ATOM 0 HA VAL A 15 5.773 -4.627 -0.838 1.00 0.00 H new ATOM 0 HB VAL A 15 4.743 -3.029 -2.383 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.104 -4.516 -3.465 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.539 -5.411 -2.907 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.021 -5.497 -1.982 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.340 -2.504 -2.254 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.228 -3.410 -0.726 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.218 -1.933 -0.815 1.00 0.00 H new ATOM 225 N CYS A 16 6.573 -2.670 0.339 1.00 0.00 N ATOM 226 CA CYS A 16 7.125 -1.553 1.059 1.00 0.00 C ATOM 227 C CYS A 16 6.967 -0.284 0.246 1.00 0.00 C ATOM 228 O CYS A 16 7.504 -0.164 -0.854 1.00 0.00 O ATOM 229 CB CYS A 16 8.586 -1.824 1.379 1.00 0.00 C ATOM 230 SG CYS A 16 8.979 -1.762 3.158 1.00 0.00 S ATOM 0 H CYS A 16 7.269 -3.263 -0.114 1.00 0.00 H new ATOM 0 HA CYS A 16 6.587 -1.420 1.998 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.856 -2.806 0.992 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.203 -1.094 0.855 1.00 0.00 H new ATOM 235 N GLY A 17 6.200 0.654 0.788 1.00 0.00 N ATOM 236 CA GLY A 17 5.958 1.889 0.088 1.00 0.00 C ATOM 237 C GLY A 17 6.721 3.049 0.664 1.00 0.00 C ATOM 238 O GLY A 17 6.877 3.168 1.897 1.00 0.00 O ATOM 0 H GLY A 17 5.745 0.577 1.698 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.231 1.766 -0.960 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.892 2.113 0.115 1.00 0.00 H new ATOM 242 N SER A 18 7.192 3.899 -0.248 1.00 0.00 N ATOM 243 CA SER A 18 7.946 5.079 0.106 1.00 0.00 C ATOM 244 C SER A 18 7.228 5.834 1.196 1.00 0.00 C ATOM 245 O SER A 18 6.324 6.632 0.938 1.00 0.00 O ATOM 246 CB SER A 18 8.162 5.973 -1.117 1.00 0.00 C ATOM 247 OG SER A 18 8.640 7.252 -0.741 1.00 0.00 O ATOM 0 H SER A 18 7.056 3.780 -1.252 1.00 0.00 H new ATOM 0 HA SER A 18 8.925 4.773 0.473 1.00 0.00 H new ATOM 0 HB2 SER A 18 8.874 5.501 -1.794 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.225 6.079 -1.663 1.00 0.00 H new ATOM 0 HG SER A 18 8.770 7.801 -1.542 1.00 0.00 H new ATOM 253 N ASP A 19 7.646 5.536 2.411 1.00 0.00 N ATOM 254 CA ASP A 19 7.091 6.125 3.617 1.00 0.00 C ATOM 255 C ASP A 19 7.659 5.391 4.821 1.00 0.00 C ATOM 256 O ASP A 19 7.772 5.946 5.914 1.00 0.00 O ATOM 257 CB ASP A 19 5.563 6.025 3.615 1.00 0.00 C ATOM 258 CG ASP A 19 4.904 7.157 4.380 1.00 0.00 C ATOM 259 OD1 ASP A 19 5.442 7.552 5.436 1.00 0.00 O ATOM 260 OD2 ASP A 19 3.850 7.647 3.923 1.00 0.00 O ATOM 0 H ASP A 19 8.394 4.866 2.592 1.00 0.00 H new ATOM 0 HA ASP A 19 7.359 7.181 3.661 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.204 6.029 2.586 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.264 5.073 4.053 1.00 0.00 H new ATOM 265 N GLY A 20 8.012 4.127 4.598 1.00 0.00 N ATOM 266 CA GLY A 20 8.564 3.308 5.645 1.00 0.00 C ATOM 267 C GLY A 20 7.562 2.290 6.127 1.00 0.00 C ATOM 268 O GLY A 20 7.557 1.930 7.304 1.00 0.00 O ATOM 0 H GLY A 20 7.921 3.658 3.697 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.456 2.799 5.280 1.00 0.00 H new ATOM 0 HA3 GLY A 20 8.875 3.939 6.478 1.00 0.00 H new ATOM 272 N ILE A 21 6.691 1.833 5.226 1.00 0.00 N ATOM 273 CA ILE A 21 5.676 0.863 5.622 1.00 0.00 C ATOM 274 C ILE A 21 5.521 -0.279 4.625 1.00 0.00 C ATOM 275 O ILE A 21 5.531 -0.073 3.413 1.00 0.00 O ATOM 276 CB ILE A 21 4.309 1.543 5.811 1.00 0.00 C ATOM 277 CG1 ILE A 21 4.366 2.537 6.972 1.00 0.00 C ATOM 278 CG2 ILE A 21 3.226 0.502 6.051 1.00 0.00 C ATOM 279 CD1 ILE A 21 4.296 1.879 8.334 1.00 0.00 C ATOM 0 H ILE A 21 6.668 2.111 4.245 1.00 0.00 H new ATOM 0 HA ILE A 21 6.022 0.443 6.566 1.00 0.00 H new ATOM 0 HB ILE A 21 4.064 2.089 4.900 1.00 0.00 H new ATOM 0 HG12 ILE A 21 5.289 3.113 6.902 1.00 0.00 H new ATOM 0 HG13 ILE A 21 3.542 3.244 6.876 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.265 1.000 6.183 1.00 0.00 H new ATOM 0 HG22 ILE A 21 3.172 -0.171 5.195 1.00 0.00 H new ATOM 0 HG23 ILE A 21 3.464 -0.070 6.948 1.00 0.00 H new ATOM 0 HD11 ILE A 21 4.342 2.643 9.110 1.00 0.00 H new ATOM 0 HD12 ILE A 21 3.361 1.326 8.423 1.00 0.00 H new ATOM 0 HD13 ILE A 21 5.135 1.193 8.450 1.00 0.00 H new ATOM 291 N THR A 22 5.348 -1.486 5.161 1.00 0.00 N ATOM 292 CA THR A 22 5.153 -2.675 4.341 1.00 0.00 C ATOM 293 C THR A 22 3.668 -3.004 4.271 1.00 0.00 C ATOM 294 O THR A 22 3.100 -3.578 5.201 1.00 0.00 O ATOM 295 CB THR A 22 5.927 -3.862 4.913 1.00 0.00 C ATOM 296 OG1 THR A 22 7.234 -3.475 5.293 1.00 0.00 O ATOM 297 CG2 THR A 22 6.052 -5.010 3.935 1.00 0.00 C ATOM 0 H THR A 22 5.339 -1.664 6.165 1.00 0.00 H new ATOM 0 HA THR A 22 5.530 -2.476 3.338 1.00 0.00 H new ATOM 0 HB THR A 22 5.353 -4.197 5.777 1.00 0.00 H new ATOM 0 HG1 THR A 22 7.650 -2.969 4.564 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.611 -5.823 4.398 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.058 -5.364 3.660 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.577 -4.671 3.042 1.00 0.00 H new ATOM 305 N TYR A 23 3.041 -2.605 3.177 1.00 0.00 N ATOM 306 CA TYR A 23 1.613 -2.814 2.984 1.00 0.00 C ATOM 307 C TYR A 23 1.300 -4.215 2.480 1.00 0.00 C ATOM 308 O TYR A 23 1.797 -4.637 1.442 1.00 0.00 O ATOM 309 CB TYR A 23 1.103 -1.759 2.016 1.00 0.00 C ATOM 310 CG TYR A 23 1.571 -0.376 2.401 1.00 0.00 C ATOM 311 CD1 TYR A 23 0.945 0.336 3.416 1.00 0.00 C ATOM 312 CD2 TYR A 23 2.660 0.206 1.766 1.00 0.00 C ATOM 313 CE1 TYR A 23 1.390 1.592 3.784 1.00 0.00 C ATOM 314 CE2 TYR A 23 3.109 1.462 2.129 1.00 0.00 C ATOM 315 CZ TYR A 23 2.471 2.150 3.137 1.00 0.00 C ATOM 316 OH TYR A 23 2.917 3.400 3.502 1.00 0.00 O ATOM 0 H TYR A 23 3.503 -2.130 2.401 1.00 0.00 H new ATOM 0 HA TYR A 23 1.108 -2.718 3.945 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.447 -1.993 1.009 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.013 -1.782 1.994 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.098 -0.098 3.926 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.164 -0.331 0.976 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.893 2.133 4.575 1.00 0.00 H new ATOM 0 HE2 TYR A 23 3.956 1.902 1.624 1.00 0.00 H new ATOM 0 HH TYR A 23 3.812 3.549 3.131 1.00 0.00 H new ATOM 326 N GLY A 24 0.446 -4.918 3.221 1.00 0.00 N ATOM 327 CA GLY A 24 0.051 -6.268 2.856 1.00 0.00 C ATOM 328 C GLY A 24 -0.137 -6.434 1.369 1.00 0.00 C ATOM 329 O GLY A 24 0.002 -7.529 0.833 1.00 0.00 O ATOM 0 H GLY A 24 0.016 -4.571 4.078 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.808 -6.971 3.204 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.878 -6.522 3.367 1.00 0.00 H new ATOM 333 N ASN A 25 -0.442 -5.336 0.705 1.00 0.00 N ATOM 334 CA ASN A 25 -0.637 -5.347 -0.741 1.00 0.00 C ATOM 335 C ASN A 25 -0.879 -3.940 -1.280 1.00 0.00 C ATOM 336 O ASN A 25 -1.368 -3.065 -0.567 1.00 0.00 O ATOM 337 CB ASN A 25 -1.789 -6.280 -1.139 1.00 0.00 C ATOM 338 CG ASN A 25 -2.948 -6.250 -0.164 1.00 0.00 C ATOM 339 OD1 ASN A 25 -3.508 -5.191 0.118 1.00 0.00 O ATOM 340 ND2 ASN A 25 -3.326 -7.423 0.346 1.00 0.00 N ATOM 0 H ASN A 25 -0.561 -4.421 1.140 1.00 0.00 H new ATOM 0 HA ASN A 25 0.281 -5.728 -1.189 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.149 -6.000 -2.129 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -1.412 -7.300 -1.214 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -4.109 -7.467 0.998 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.832 -8.276 0.084 1.00 0.00 H new ATOM 347 N ALA A 26 -0.525 -3.736 -2.545 1.00 0.00 N ATOM 348 CA ALA A 26 -0.694 -2.443 -3.197 1.00 0.00 C ATOM 349 C ALA A 26 -2.083 -1.882 -2.930 1.00 0.00 C ATOM 350 O ALA A 26 -2.296 -0.671 -2.965 1.00 0.00 O ATOM 351 CB ALA A 26 -0.449 -2.569 -4.693 1.00 0.00 C ATOM 0 H ALA A 26 -0.117 -4.455 -3.142 1.00 0.00 H new ATOM 0 HA ALA A 26 0.038 -1.751 -2.781 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.579 -1.596 -5.166 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.567 -2.924 -4.867 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.159 -3.277 -5.120 1.00 0.00 H new ATOM 357 N CYS A 27 -3.020 -2.775 -2.642 1.00 0.00 N ATOM 358 CA CYS A 27 -4.387 -2.369 -2.342 1.00 0.00 C ATOM 359 C CYS A 27 -4.451 -1.880 -0.910 1.00 0.00 C ATOM 360 O CYS A 27 -4.881 -0.760 -0.645 1.00 0.00 O ATOM 361 CB CYS A 27 -5.371 -3.510 -2.580 1.00 0.00 C ATOM 362 SG CYS A 27 -6.179 -3.440 -4.214 1.00 0.00 S ATOM 0 H CYS A 27 -2.860 -3.782 -2.610 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.675 -1.560 -3.013 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.845 -4.460 -2.483 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.136 -3.489 -1.803 1.00 0.00 H new ATOM 367 N MET A 28 -3.951 -2.694 0.013 1.00 0.00 N ATOM 368 CA MET A 28 -3.888 -2.281 1.406 1.00 0.00 C ATOM 369 C MET A 28 -3.345 -0.872 1.408 1.00 0.00 C ATOM 370 O MET A 28 -3.787 0.007 2.147 1.00 0.00 O ATOM 371 CB MET A 28 -2.935 -3.177 2.178 1.00 0.00 C ATOM 372 CG MET A 28 -3.588 -4.409 2.785 1.00 0.00 C ATOM 373 SD MET A 28 -3.037 -4.719 4.473 1.00 0.00 S ATOM 374 CE MET A 28 -4.607 -4.845 5.325 1.00 0.00 C ATOM 0 H MET A 28 -3.589 -3.629 -0.175 1.00 0.00 H new ATOM 0 HA MET A 28 -4.871 -2.343 1.873 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.134 -3.496 1.511 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.473 -2.595 2.975 1.00 0.00 H new ATOM 0 HG2 MET A 28 -4.671 -4.284 2.777 1.00 0.00 H new ATOM 0 HG3 MET A 28 -3.362 -5.278 2.167 1.00 0.00 H new ATOM 0 HE1 MET A 28 -4.441 -5.193 6.345 1.00 0.00 H new ATOM 0 HE2 MET A 28 -5.087 -3.867 5.349 1.00 0.00 H new ATOM 0 HE3 MET A 28 -5.250 -5.552 4.801 1.00 0.00 H new ATOM 384 N LEU A 29 -2.392 -0.684 0.506 1.00 0.00 N ATOM 385 CA LEU A 29 -1.762 0.592 0.288 1.00 0.00 C ATOM 386 C LEU A 29 -2.817 1.616 -0.029 1.00 0.00 C ATOM 387 O LEU A 29 -2.909 2.665 0.605 1.00 0.00 O ATOM 388 CB LEU A 29 -0.804 0.474 -0.884 1.00 0.00 C ATOM 389 CG LEU A 29 0.644 0.826 -0.575 1.00 0.00 C ATOM 390 CD1 LEU A 29 1.348 1.298 -1.833 1.00 0.00 C ATOM 391 CD2 LEU A 29 0.715 1.902 0.496 1.00 0.00 C ATOM 0 H LEU A 29 -2.037 -1.427 -0.097 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.216 0.896 1.181 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.840 -0.548 -1.261 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.155 1.122 -1.687 1.00 0.00 H new ATOM 0 HG LEU A 29 1.144 -0.068 -0.203 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.383 1.547 -1.599 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.325 0.506 -2.582 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.842 2.181 -2.224 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.758 2.140 0.704 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.201 2.797 0.147 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.237 1.541 1.407 1.00 0.00 H new ATOM 403 N LEU A 30 -3.628 1.286 -1.015 1.00 0.00 N ATOM 404 CA LEU A 30 -4.704 2.159 -1.411 1.00 0.00 C ATOM 405 C LEU A 30 -5.464 2.583 -0.168 1.00 0.00 C ATOM 406 O LEU A 30 -5.979 3.698 -0.089 1.00 0.00 O ATOM 407 CB LEU A 30 -5.629 1.455 -2.403 1.00 0.00 C ATOM 408 CG LEU A 30 -5.221 1.586 -3.870 1.00 0.00 C ATOM 409 CD1 LEU A 30 -5.989 0.591 -4.726 1.00 0.00 C ATOM 410 CD2 LEU A 30 -5.447 3.007 -4.363 1.00 0.00 C ATOM 0 H LEU A 30 -3.559 0.422 -1.552 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.301 3.041 -1.909 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -5.674 0.396 -2.147 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.636 1.855 -2.284 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.158 1.362 -3.954 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.687 0.698 -5.768 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.774 -0.422 -4.388 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -7.058 0.784 -4.637 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.151 3.081 -5.409 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.502 3.262 -4.266 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.850 3.698 -3.768 1.00 0.00 H new ATOM 422 N CYS A 31 -5.494 1.695 0.827 1.00 0.00 N ATOM 423 CA CYS A 31 -6.160 2.012 2.082 1.00 0.00 C ATOM 424 C CYS A 31 -5.254 2.905 2.914 1.00 0.00 C ATOM 425 O CYS A 31 -5.722 3.766 3.657 1.00 0.00 O ATOM 426 CB CYS A 31 -6.517 0.744 2.865 1.00 0.00 C ATOM 427 SG CYS A 31 -7.412 1.072 4.419 1.00 0.00 S ATOM 0 H CYS A 31 -5.072 0.767 0.787 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.092 2.532 1.859 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.127 0.097 2.234 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.602 0.197 3.091 1.00 0.00 H new ATOM 432 N ALA A 32 -3.947 2.710 2.753 1.00 0.00 N ATOM 433 CA ALA A 32 -2.959 3.510 3.456 1.00 0.00 C ATOM 434 C ALA A 32 -3.041 4.954 2.993 1.00 0.00 C ATOM 435 O ALA A 32 -3.247 5.866 3.794 1.00 0.00 O ATOM 436 CB ALA A 32 -1.562 2.954 3.229 1.00 0.00 C ATOM 0 H ALA A 32 -3.551 2.000 2.137 1.00 0.00 H new ATOM 0 HA ALA A 32 -3.169 3.471 4.525 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -0.835 3.566 3.763 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -1.514 1.929 3.598 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.334 2.967 2.163 1.00 0.00 H new ATOM 442 N SER A 33 -2.894 5.155 1.686 1.00 0.00 N ATOM 443 CA SER A 33 -2.971 6.492 1.111 1.00 0.00 C ATOM 444 C SER A 33 -4.388 7.043 1.230 1.00 0.00 C ATOM 445 O SER A 33 -4.614 8.243 1.076 1.00 0.00 O ATOM 446 CB SER A 33 -2.555 6.461 -0.360 1.00 0.00 C ATOM 447 OG SER A 33 -1.373 7.213 -0.575 1.00 0.00 O ATOM 0 H SER A 33 -2.722 4.412 1.009 1.00 0.00 H new ATOM 0 HA SER A 33 -2.291 7.141 1.662 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.395 5.429 -0.674 1.00 0.00 H new ATOM 0 HB3 SER A 33 -3.360 6.860 -0.977 1.00 0.00 H new ATOM 0 HG SER A 33 -0.979 6.964 -1.437 1.00 0.00 H new ATOM 453 N ALA A 34 -5.340 6.151 1.489 1.00 0.00 N ATOM 454 CA ALA A 34 -6.742 6.536 1.610 1.00 0.00 C ATOM 455 C ALA A 34 -7.126 6.882 3.048 1.00 0.00 C ATOM 456 O ALA A 34 -8.138 7.543 3.279 1.00 0.00 O ATOM 457 CB ALA A 34 -7.630 5.419 1.085 1.00 0.00 C ATOM 0 H ALA A 34 -5.165 5.155 1.619 1.00 0.00 H new ATOM 0 HA ALA A 34 -6.888 7.436 1.012 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -8.676 5.712 1.178 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -7.397 5.231 0.037 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.454 4.512 1.664 1.00 0.00 H new ATOM 463 N ARG A 35 -6.333 6.424 4.011 1.00 0.00 N ATOM 464 CA ARG A 35 -6.629 6.687 5.418 1.00 0.00 C ATOM 465 C ARG A 35 -5.499 7.446 6.109 1.00 0.00 C ATOM 466 O ARG A 35 -5.555 7.682 7.316 1.00 0.00 O ATOM 467 CB ARG A 35 -6.894 5.374 6.156 1.00 0.00 C ATOM 468 CG ARG A 35 -5.710 4.423 6.146 1.00 0.00 C ATOM 469 CD ARG A 35 -4.969 4.439 7.472 1.00 0.00 C ATOM 470 NE ARG A 35 -5.881 4.409 8.613 1.00 0.00 N ATOM 471 CZ ARG A 35 -6.572 3.334 8.976 1.00 0.00 C ATOM 472 NH1 ARG A 35 -6.458 2.205 8.288 1.00 0.00 N ATOM 473 NH2 ARG A 35 -7.377 3.384 10.028 1.00 0.00 N ATOM 0 H ARG A 35 -5.489 5.875 3.848 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.520 7.314 5.450 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -7.163 5.595 7.189 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.752 4.878 5.702 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.057 3.412 5.934 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.027 4.700 5.343 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.298 3.581 7.522 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.348 5.333 7.529 1.00 0.00 H new ATOM 0 HE ARG A 35 -5.994 5.261 9.162 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.839 2.161 7.479 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.990 1.381 8.569 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.467 4.249 10.561 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.907 2.557 10.305 1.00 0.00 H new ATOM 487 N SER A 36 -4.477 7.825 5.352 1.00 0.00 N ATOM 488 CA SER A 36 -3.353 8.551 5.911 1.00 0.00 C ATOM 489 C SER A 36 -3.409 10.027 5.502 1.00 0.00 C ATOM 490 O SER A 36 -4.359 10.733 5.843 1.00 0.00 O ATOM 491 CB SER A 36 -2.047 7.893 5.461 1.00 0.00 C ATOM 492 OG SER A 36 -0.941 8.394 6.192 1.00 0.00 O ATOM 0 H SER A 36 -4.407 7.640 4.351 1.00 0.00 H new ATOM 0 HA SER A 36 -3.401 8.514 6.999 1.00 0.00 H new ATOM 0 HB2 SER A 36 -2.116 6.813 5.595 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.894 8.073 4.397 1.00 0.00 H new ATOM 0 HG SER A 36 -0.120 7.955 5.885 1.00 0.00 H new ATOM 498 N ASP A 37 -2.402 10.492 4.768 1.00 0.00 N ATOM 499 CA ASP A 37 -2.357 11.879 4.319 1.00 0.00 C ATOM 500 C ASP A 37 -1.094 12.144 3.508 1.00 0.00 C ATOM 501 O ASP A 37 -0.544 13.245 3.535 1.00 0.00 O ATOM 502 CB ASP A 37 -2.419 12.829 5.515 1.00 0.00 C ATOM 503 CG ASP A 37 -3.836 13.273 5.825 1.00 0.00 C ATOM 504 OD1 ASP A 37 -4.501 13.813 4.915 1.00 0.00 O ATOM 505 OD2 ASP A 37 -4.280 13.081 6.976 1.00 0.00 O ATOM 0 H ASP A 37 -1.606 9.928 4.472 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.223 12.057 3.681 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -1.996 12.336 6.390 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -1.802 13.705 5.313 1.00 0.00 H new ATOM 510 N THR A 38 -0.638 11.123 2.789 1.00 0.00 N ATOM 511 CA THR A 38 0.560 11.238 1.968 1.00 0.00 C ATOM 512 C THR A 38 0.592 10.140 0.911 1.00 0.00 C ATOM 513 O THR A 38 0.470 8.956 1.226 1.00 0.00 O ATOM 514 CB THR A 38 1.811 11.162 2.845 1.00 0.00 C ATOM 515 OG1 THR A 38 2.903 11.807 2.216 1.00 0.00 O ATOM 516 CG2 THR A 38 2.235 9.745 3.165 1.00 0.00 C ATOM 0 H THR A 38 -1.082 10.205 2.759 1.00 0.00 H new ATOM 0 HA THR A 38 0.541 12.204 1.463 1.00 0.00 H new ATOM 0 HB THR A 38 1.541 11.660 3.776 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.693 11.749 2.793 1.00 0.00 H new ATOM 0 HG21 THR A 38 3.128 9.765 3.790 1.00 0.00 H new ATOM 0 HG22 THR A 38 1.431 9.236 3.697 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.452 9.212 2.239 1.00 0.00 H new ATOM 524 N PRO A 39 0.757 10.522 -0.363 1.00 0.00 N ATOM 525 CA PRO A 39 0.802 9.567 -1.474 1.00 0.00 C ATOM 526 C PRO A 39 2.050 8.692 -1.436 1.00 0.00 C ATOM 527 O PRO A 39 3.068 9.024 -2.042 1.00 0.00 O ATOM 528 CB PRO A 39 0.815 10.463 -2.715 1.00 0.00 C ATOM 529 CG PRO A 39 1.380 11.757 -2.239 1.00 0.00 C ATOM 530 CD PRO A 39 0.910 11.914 -0.820 1.00 0.00 C ATOM 0 HA PRO A 39 -0.035 8.870 -1.445 1.00 0.00 H new ATOM 0 HB2 PRO A 39 1.425 10.032 -3.509 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -0.188 10.594 -3.120 1.00 0.00 H new ATOM 0 HG2 PRO A 39 2.469 11.751 -2.292 1.00 0.00 H new ATOM 0 HG3 PRO A 39 1.036 12.585 -2.859 1.00 0.00 H new ATOM 0 HD2 PRO A 39 1.633 12.460 -0.214 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -0.031 12.462 -0.765 1.00 0.00 H new ATOM 538 N ILE A 40 1.963 7.569 -0.730 1.00 0.00 N ATOM 539 CA ILE A 40 3.083 6.650 -0.629 1.00 0.00 C ATOM 540 C ILE A 40 3.590 6.279 -2.014 1.00 0.00 C ATOM 541 O ILE A 40 2.842 6.341 -2.990 1.00 0.00 O ATOM 542 CB ILE A 40 2.676 5.368 0.111 1.00 0.00 C ATOM 543 CG1 ILE A 40 1.392 4.800 -0.508 1.00 0.00 C ATOM 544 CG2 ILE A 40 2.508 5.644 1.601 1.00 0.00 C ATOM 545 CD1 ILE A 40 0.155 4.970 0.351 1.00 0.00 C ATOM 0 H ILE A 40 1.128 7.277 -0.221 1.00 0.00 H new ATOM 0 HA ILE A 40 3.873 7.151 -0.069 1.00 0.00 H new ATOM 0 HB ILE A 40 3.464 4.622 0.005 1.00 0.00 H new ATOM 0 HG12 ILE A 40 1.221 5.284 -1.469 1.00 0.00 H new ATOM 0 HG13 ILE A 40 1.538 3.738 -0.707 1.00 0.00 H new ATOM 0 HG21 ILE A 40 2.219 4.725 2.111 1.00 0.00 H new ATOM 0 HG22 ILE A 40 3.450 6.007 2.012 1.00 0.00 H new ATOM 0 HG23 ILE A 40 1.734 6.398 1.746 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -0.706 4.541 -0.162 1.00 0.00 H new ATOM 0 HD12 ILE A 40 0.301 4.461 1.304 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -0.021 6.031 0.530 1.00 0.00 H new ATOM 557 N GLU A 41 4.855 5.893 -2.105 1.00 0.00 N ATOM 558 CA GLU A 41 5.426 5.517 -3.396 1.00 0.00 C ATOM 559 C GLU A 41 6.230 4.230 -3.289 1.00 0.00 C ATOM 560 O GLU A 41 7.396 4.245 -2.893 1.00 0.00 O ATOM 561 CB GLU A 41 6.294 6.649 -3.942 1.00 0.00 C ATOM 562 CG GLU A 41 5.496 7.697 -4.698 1.00 0.00 C ATOM 563 CD GLU A 41 6.219 9.026 -4.794 1.00 0.00 C ATOM 564 OE1 GLU A 41 7.417 9.026 -5.148 1.00 0.00 O ATOM 565 OE2 GLU A 41 5.587 10.066 -4.517 1.00 0.00 O ATOM 0 H GLU A 41 5.499 5.831 -1.316 1.00 0.00 H new ATOM 0 HA GLU A 41 4.605 5.340 -4.090 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.820 7.127 -3.116 1.00 0.00 H new ATOM 0 HB3 GLU A 41 7.053 6.231 -4.604 1.00 0.00 H new ATOM 0 HG2 GLU A 41 5.283 7.331 -5.702 1.00 0.00 H new ATOM 0 HG3 GLU A 41 4.537 7.845 -4.202 1.00 0.00 H new ATOM 572 N LEU A 42 5.590 3.116 -3.639 1.00 0.00 N ATOM 573 CA LEU A 42 6.227 1.802 -3.580 1.00 0.00 C ATOM 574 C LEU A 42 7.725 1.895 -3.809 1.00 0.00 C ATOM 575 O LEU A 42 8.204 2.751 -4.554 1.00 0.00 O ATOM 576 CB LEU A 42 5.617 0.856 -4.607 1.00 0.00 C ATOM 577 CG LEU A 42 4.767 -0.281 -4.034 1.00 0.00 C ATOM 578 CD1 LEU A 42 5.609 -1.533 -3.869 1.00 0.00 C ATOM 579 CD2 LEU A 42 4.144 0.126 -2.707 1.00 0.00 C ATOM 0 H LEU A 42 4.625 3.098 -3.968 1.00 0.00 H new ATOM 0 HA LEU A 42 6.053 1.409 -2.578 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.999 1.439 -5.290 1.00 0.00 H new ATOM 0 HB3 LEU A 42 6.423 0.421 -5.198 1.00 0.00 H new ATOM 0 HG LEU A 42 3.959 -0.495 -4.734 1.00 0.00 H new ATOM 0 HD11 LEU A 42 4.993 -2.334 -3.461 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.004 -1.837 -4.839 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.436 -1.328 -3.189 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.545 -0.697 -2.319 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.932 0.369 -1.994 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.508 0.999 -2.856 1.00 0.00 H new ATOM 591 N VAL A 43 8.456 1.002 -3.164 1.00 0.00 N ATOM 592 CA VAL A 43 9.902 0.968 -3.290 1.00 0.00 C ATOM 593 C VAL A 43 10.407 -0.464 -3.441 1.00 0.00 C ATOM 594 O VAL A 43 11.272 -0.744 -4.272 1.00 0.00 O ATOM 595 CB VAL A 43 10.583 1.619 -2.078 1.00 0.00 C ATOM 596 CG1 VAL A 43 10.965 3.058 -2.386 1.00 0.00 C ATOM 597 CG2 VAL A 43 9.684 1.548 -0.853 1.00 0.00 C ATOM 0 H VAL A 43 8.070 0.289 -2.546 1.00 0.00 H new ATOM 0 HA VAL A 43 10.157 1.534 -4.186 1.00 0.00 H new ATOM 0 HB VAL A 43 11.496 1.065 -1.860 1.00 0.00 H new ATOM 0 HG11 VAL A 43 11.446 3.501 -1.514 1.00 0.00 H new ATOM 0 HG12 VAL A 43 11.654 3.079 -3.230 1.00 0.00 H new ATOM 0 HG13 VAL A 43 10.069 3.627 -2.634 1.00 0.00 H new ATOM 0 HG21 VAL A 43 10.186 2.015 -0.006 1.00 0.00 H new ATOM 0 HG22 VAL A 43 8.750 2.073 -1.056 1.00 0.00 H new ATOM 0 HG23 VAL A 43 9.470 0.505 -0.618 1.00 0.00 H new ATOM 607 N HIS A 44 9.855 -1.368 -2.640 1.00 0.00 N ATOM 608 CA HIS A 44 10.236 -2.773 -2.690 1.00 0.00 C ATOM 609 C HIS A 44 9.068 -3.658 -2.286 1.00 0.00 C ATOM 610 O HIS A 44 8.551 -3.541 -1.179 1.00 0.00 O ATOM 611 CB HIS A 44 11.439 -3.051 -1.785 1.00 0.00 C ATOM 612 CG HIS A 44 11.855 -1.881 -0.954 1.00 0.00 C ATOM 613 ND1 HIS A 44 12.743 -0.925 -1.393 1.00 0.00 N ATOM 614 CD2 HIS A 44 11.504 -1.518 0.301 1.00 0.00 C ATOM 615 CE1 HIS A 44 12.922 -0.023 -0.446 1.00 0.00 C ATOM 616 NE2 HIS A 44 12.181 -0.358 0.593 1.00 0.00 N ATOM 0 H HIS A 44 9.140 -1.151 -1.946 1.00 0.00 H new ATOM 0 HA HIS A 44 10.517 -3.004 -3.717 1.00 0.00 H new ATOM 0 HB2 HIS A 44 11.200 -3.886 -1.126 1.00 0.00 H new ATOM 0 HB3 HIS A 44 12.281 -3.363 -2.402 1.00 0.00 H new ATOM 0 HD2 HIS A 44 10.820 -2.042 0.952 1.00 0.00 H new ATOM 0 HE1 HIS A 44 13.565 0.842 -0.511 1.00 0.00 H new ATOM 0 HE2 HIS A 44 12.120 0.159 1.470 1.00 0.00 H new ATOM 625 N LYS A 45 8.655 -4.537 -3.195 1.00 0.00 N ATOM 626 CA LYS A 45 7.540 -5.445 -2.937 1.00 0.00 C ATOM 627 C LYS A 45 7.921 -6.502 -1.903 1.00 0.00 C ATOM 628 O LYS A 45 8.037 -7.685 -2.221 1.00 0.00 O ATOM 629 CB LYS A 45 7.090 -6.119 -4.235 1.00 0.00 C ATOM 630 CG LYS A 45 8.237 -6.686 -5.055 1.00 0.00 C ATOM 631 CD LYS A 45 7.740 -7.674 -6.101 1.00 0.00 C ATOM 632 CE LYS A 45 7.864 -9.110 -5.615 1.00 0.00 C ATOM 633 NZ LYS A 45 8.691 -9.939 -6.536 1.00 0.00 N ATOM 0 H LYS A 45 9.076 -4.640 -4.118 1.00 0.00 H new ATOM 0 HA LYS A 45 6.714 -4.857 -2.537 1.00 0.00 H new ATOM 0 HB2 LYS A 45 6.394 -6.923 -3.995 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.545 -5.395 -4.840 1.00 0.00 H new ATOM 0 HG2 LYS A 45 8.771 -5.873 -5.546 1.00 0.00 H new ATOM 0 HG3 LYS A 45 8.948 -7.181 -4.394 1.00 0.00 H new ATOM 0 HD2 LYS A 45 6.699 -7.459 -6.341 1.00 0.00 H new ATOM 0 HD3 LYS A 45 8.311 -7.550 -7.021 1.00 0.00 H new ATOM 0 HE2 LYS A 45 8.309 -9.119 -4.620 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.871 -9.550 -5.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 8.751 -10.910 -6.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 8.253 -9.951 -7.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 9.647 -9.535 -6.603 1.00 0.00 H new ATOM 647 N GLY A 46 8.113 -6.059 -0.667 1.00 0.00 N ATOM 648 CA GLY A 46 8.477 -6.950 0.405 1.00 0.00 C ATOM 649 C GLY A 46 8.650 -6.184 1.695 1.00 0.00 C ATOM 650 O GLY A 46 8.239 -5.029 1.790 1.00 0.00 O ATOM 0 H GLY A 46 8.020 -5.082 -0.391 1.00 0.00 H new ATOM 0 HA2 GLY A 46 7.708 -7.713 0.529 1.00 0.00 H new ATOM 0 HA3 GLY A 46 9.403 -7.468 0.156 1.00 0.00 H new ATOM 654 N ARG A 47 9.257 -6.809 2.685 1.00 0.00 N ATOM 655 CA ARG A 47 9.471 -6.150 3.961 1.00 0.00 C ATOM 656 C ARG A 47 10.754 -5.346 3.935 1.00 0.00 C ATOM 657 O ARG A 47 11.657 -5.553 4.746 1.00 0.00 O ATOM 658 CB ARG A 47 9.492 -7.177 5.086 1.00 0.00 C ATOM 659 CG ARG A 47 8.524 -8.319 4.849 1.00 0.00 C ATOM 660 CD ARG A 47 9.227 -9.665 4.891 1.00 0.00 C ATOM 661 NE ARG A 47 9.376 -10.168 6.253 1.00 0.00 N ATOM 662 CZ ARG A 47 10.215 -11.142 6.588 1.00 0.00 C ATOM 663 NH1 ARG A 47 10.982 -11.703 5.663 1.00 0.00 N ATOM 664 NH2 ARG A 47 10.290 -11.554 7.845 1.00 0.00 N ATOM 0 H ARG A 47 9.609 -7.765 2.633 1.00 0.00 H new ATOM 0 HA ARG A 47 8.647 -5.460 4.143 1.00 0.00 H new ATOM 0 HB2 ARG A 47 10.501 -7.576 5.190 1.00 0.00 H new ATOM 0 HB3 ARG A 47 9.245 -6.685 6.027 1.00 0.00 H new ATOM 0 HG2 ARG A 47 7.739 -8.294 5.605 1.00 0.00 H new ATOM 0 HG3 ARG A 47 8.039 -8.191 3.881 1.00 0.00 H new ATOM 0 HD2 ARG A 47 8.663 -10.386 4.299 1.00 0.00 H new ATOM 0 HD3 ARG A 47 10.210 -9.574 4.430 1.00 0.00 H new ATOM 0 HE ARG A 47 8.805 -9.749 6.987 1.00 0.00 H new ATOM 0 HH11 ARG A 47 10.928 -11.387 4.695 1.00 0.00 H new ATOM 0 HH12 ARG A 47 11.626 -12.451 5.920 1.00 0.00 H new ATOM 0 HH21 ARG A 47 9.702 -11.123 8.559 1.00 0.00 H new ATOM 0 HH22 ARG A 47 10.935 -12.302 8.099 1.00 0.00 H new ATOM 678 N CYS A 48 10.814 -4.417 2.993 1.00 0.00 N ATOM 679 CA CYS A 48 11.971 -3.555 2.841 1.00 0.00 C ATOM 680 C CYS A 48 13.265 -4.328 3.074 1.00 0.00 C ATOM 681 O CYS A 48 13.795 -4.900 2.100 1.00 0.00 O ATOM 682 CB CYS A 48 11.866 -2.394 3.821 1.00 0.00 C ATOM 683 SG CYS A 48 10.858 -0.999 3.225 1.00 0.00 S ATOM 684 OXT CYS A 48 13.738 -4.353 4.230 1.00 0.00 O ATOM 0 H CYS A 48 10.068 -4.242 2.319 1.00 0.00 H new ATOM 0 HA CYS A 48 11.991 -3.172 1.821 1.00 0.00 H new ATOM 0 HB2 CYS A 48 11.442 -2.760 4.756 1.00 0.00 H new ATOM 0 HB3 CYS A 48 12.869 -2.032 4.046 1.00 0.00 H new