USER MOD reduce.3.24.130724 H: found=0, std=0, add=500, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 500 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 1 MET CE :methyl -119:sc= -1.36 (180deg=-3.98!) USER MOD Single : A 1 MET N :NH3+ 153:sc= 1.35 (180deg=0.55) USER MOD Single : A 2 THR OG1 : rot 136:sc= 1.08 USER MOD Single : A 3 HIS : no HE2:sc= 0.873 K(o=0.87,f=-6.3!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.489 USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 1:sc= 0.637 USER MOD Single : A 17 HIS : no HD1:sc= -0.0153 X(o=-0.015,f=0) USER MOD Single : A 19 LYS NZ :NH3+ -118:sc= 0.985 (180deg=-0.904!) USER MOD Single : A 24 LYS NZ :NH3+ -166:sc= 1.26 (180deg=1.09) USER MOD Single : A 29 GLN : amide:sc= -0.0676 X(o=-0.068,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= -0.214 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 THR OG1 : rot -160:sc= 0.081 USER MOD Single : A 49 SER OG : rot 180:sc= 0.132 USER MOD Single : A 54 THR OG1 : rot 140:sc= 0.0797 USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 THR OG1 : rot -150:sc= -0.0184 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -0.727 0.196 -6.158 1.00 0.00 N ATOM 2 CA MET A 1 -0.822 -0.930 -5.205 1.00 0.00 C ATOM 3 C MET A 1 -1.180 -0.403 -3.834 1.00 0.00 C ATOM 4 O MET A 1 -1.117 0.807 -3.611 1.00 0.00 O ATOM 5 CB MET A 1 0.508 -1.683 -5.136 1.00 0.00 C ATOM 6 CG MET A 1 0.772 -2.556 -6.343 1.00 0.00 C ATOM 7 SD MET A 1 1.266 -1.595 -7.781 1.00 0.00 S ATOM 8 CE MET A 1 2.850 -2.351 -8.146 1.00 0.00 C ATOM 0 H1 MET A 1 -0.073 -0.054 -6.927 1.00 0.00 H new ATOM 0 H2 MET A 1 -1.667 0.395 -6.555 1.00 0.00 H new ATOM 0 H3 MET A 1 -0.374 1.040 -5.664 1.00 0.00 H new ATOM 0 HA MET A 1 -1.596 -1.617 -5.546 1.00 0.00 H new ATOM 0 HB2 MET A 1 1.319 -0.962 -5.035 1.00 0.00 H new ATOM 0 HB3 MET A 1 0.519 -2.303 -4.240 1.00 0.00 H new ATOM 0 HG2 MET A 1 1.554 -3.277 -6.104 1.00 0.00 H new ATOM 0 HG3 MET A 1 -0.126 -3.126 -6.580 1.00 0.00 H new ATOM 0 HE1 MET A 1 3.637 -1.601 -8.069 1.00 0.00 H new ATOM 0 HE2 MET A 1 3.043 -3.154 -7.434 1.00 0.00 H new ATOM 0 HE3 MET A 1 2.834 -2.758 -9.157 1.00 0.00 H new ATOM 20 N THR A 2 -1.552 -1.311 -2.936 1.00 0.00 N ATOM 21 CA THR A 2 -1.847 -0.967 -1.549 1.00 0.00 C ATOM 22 C THR A 2 -2.875 0.163 -1.441 1.00 0.00 C ATOM 23 O THR A 2 -3.977 0.078 -1.990 1.00 0.00 O ATOM 24 CB THR A 2 -0.562 -0.577 -0.792 1.00 0.00 C ATOM 25 OG1 THR A 2 0.596 -0.931 -1.567 1.00 0.00 O ATOM 26 CG2 THR A 2 -0.499 -1.273 0.557 1.00 0.00 C ATOM 0 H THR A 2 -1.657 -2.303 -3.149 1.00 0.00 H new ATOM 0 HA THR A 2 -2.277 -1.857 -1.090 1.00 0.00 H new ATOM 0 HB THR A 2 -0.577 0.501 -0.632 1.00 0.00 H new ATOM 0 HG1 THR A 2 1.242 -0.194 -1.545 1.00 0.00 H new ATOM 0 HG21 THR A 2 0.416 -0.983 1.074 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.362 -0.983 1.157 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.506 -2.353 0.410 1.00 0.00 H new ATOM 34 N HIS A 3 -2.498 1.211 -0.731 1.00 0.00 N ATOM 35 CA HIS A 3 -3.384 2.338 -0.487 1.00 0.00 C ATOM 36 C HIS A 3 -3.165 3.440 -1.515 1.00 0.00 C ATOM 37 O HIS A 3 -2.032 3.777 -1.850 1.00 0.00 O ATOM 38 CB HIS A 3 -3.152 2.903 0.917 1.00 0.00 C ATOM 39 CG HIS A 3 -3.852 2.151 2.005 1.00 0.00 C ATOM 40 ND1 HIS A 3 -3.182 1.417 2.955 1.00 0.00 N ATOM 41 CD2 HIS A 3 -5.168 2.031 2.301 1.00 0.00 C ATOM 42 CE1 HIS A 3 -4.049 0.880 3.789 1.00 0.00 C ATOM 43 NE2 HIS A 3 -5.266 1.236 3.417 1.00 0.00 N ATOM 0 H HIS A 3 -1.574 1.306 -0.309 1.00 0.00 H new ATOM 0 HA HIS A 3 -4.409 1.978 -0.571 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -2.082 2.905 1.123 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -3.483 3.941 0.938 1.00 0.00 H new ATOM 0 HD1 HIS A 3 -2.169 1.305 3.006 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -5.989 2.478 1.760 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -3.806 0.254 4.635 1.00 0.00 H new ATOM 52 N LEU A 4 -4.255 3.985 -2.022 1.00 0.00 N ATOM 53 CA LEU A 4 -4.203 5.167 -2.871 1.00 0.00 C ATOM 54 C LEU A 4 -5.335 6.106 -2.487 1.00 0.00 C ATOM 55 O LEU A 4 -6.445 5.659 -2.203 1.00 0.00 O ATOM 56 CB LEU A 4 -4.294 4.797 -4.360 1.00 0.00 C ATOM 57 CG LEU A 4 -5.170 3.589 -4.682 1.00 0.00 C ATOM 58 CD1 LEU A 4 -6.205 3.954 -5.733 1.00 0.00 C ATOM 59 CD2 LEU A 4 -4.312 2.426 -5.157 1.00 0.00 C ATOM 0 H LEU A 4 -5.196 3.626 -1.860 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.244 5.663 -2.719 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.676 5.658 -4.908 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.287 4.604 -4.731 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.692 3.284 -3.775 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.823 3.083 -5.953 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.835 4.761 -5.358 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.701 4.280 -6.643 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -4.950 1.572 -5.383 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.767 2.719 -6.054 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.604 2.153 -4.375 1.00 0.00 H new ATOM 71 N LYS A 5 -5.049 7.396 -2.444 1.00 0.00 N ATOM 72 CA LYS A 5 -6.059 8.382 -2.095 1.00 0.00 C ATOM 73 C LYS A 5 -6.927 8.674 -3.303 1.00 0.00 C ATOM 74 O LYS A 5 -6.414 8.990 -4.377 1.00 0.00 O ATOM 75 CB LYS A 5 -5.423 9.687 -1.597 1.00 0.00 C ATOM 76 CG LYS A 5 -4.131 9.502 -0.815 1.00 0.00 C ATOM 77 CD LYS A 5 -3.070 10.508 -1.247 1.00 0.00 C ATOM 78 CE LYS A 5 -3.628 11.924 -1.332 1.00 0.00 C ATOM 79 NZ LYS A 5 -3.208 12.755 -0.176 1.00 0.00 N ATOM 0 H LYS A 5 -4.128 7.785 -2.646 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.666 7.969 -1.289 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.225 10.330 -2.455 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.143 10.209 -0.967 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.330 9.616 0.251 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.756 8.489 -0.963 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -2.241 10.487 -0.540 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -2.669 10.217 -2.218 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.291 12.392 -2.257 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.716 11.883 -1.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.608 13.710 -0.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -3.551 12.322 0.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.170 12.815 -0.151 1.00 0.00 H new ATOM 93 N ILE A 6 -8.229 8.550 -3.135 1.00 0.00 N ATOM 94 CA ILE A 6 -9.153 8.874 -4.201 1.00 0.00 C ATOM 95 C ILE A 6 -9.611 10.321 -4.047 1.00 0.00 C ATOM 96 O ILE A 6 -9.761 10.818 -2.928 1.00 0.00 O ATOM 97 CB ILE A 6 -10.358 7.891 -4.235 1.00 0.00 C ATOM 98 CG1 ILE A 6 -10.566 7.372 -5.656 1.00 0.00 C ATOM 99 CG2 ILE A 6 -11.639 8.531 -3.722 1.00 0.00 C ATOM 100 CD1 ILE A 6 -10.090 5.952 -5.855 1.00 0.00 C ATOM 0 H ILE A 6 -8.669 8.228 -2.273 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.641 8.765 -5.157 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.121 7.061 -3.570 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -11.626 7.430 -5.904 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -10.040 8.024 -6.353 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -12.451 7.805 -3.766 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -11.496 8.855 -2.691 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -11.889 9.392 -4.341 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -10.269 5.650 -6.887 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -9.023 5.892 -5.639 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -10.634 5.288 -5.183 1.00 0.00 H new ATOM 112 N THR A 7 -9.798 11.001 -5.163 1.00 0.00 N ATOM 113 CA THR A 7 -10.118 12.407 -5.151 1.00 0.00 C ATOM 114 C THR A 7 -11.145 12.698 -6.224 1.00 0.00 C ATOM 115 O THR A 7 -11.229 11.984 -7.227 1.00 0.00 O ATOM 116 CB THR A 7 -8.855 13.255 -5.383 1.00 0.00 C ATOM 117 OG1 THR A 7 -7.748 12.393 -5.667 1.00 0.00 O ATOM 118 CG2 THR A 7 -8.535 14.102 -4.163 1.00 0.00 C ATOM 0 H THR A 7 -9.732 10.593 -6.095 1.00 0.00 H new ATOM 0 HA THR A 7 -10.527 12.668 -4.175 1.00 0.00 H new ATOM 0 HB THR A 7 -9.037 13.920 -6.227 1.00 0.00 H new ATOM 0 HG1 THR A 7 -6.943 12.932 -5.817 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.638 14.691 -4.354 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.371 14.770 -3.955 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.366 13.453 -3.304 1.00 0.00 H new ATOM 126 N GLY A 8 -11.931 13.731 -6.010 1.00 0.00 N ATOM 127 CA GLY A 8 -13.014 14.028 -6.911 1.00 0.00 C ATOM 128 C GLY A 8 -14.351 13.749 -6.262 1.00 0.00 C ATOM 129 O GLY A 8 -15.266 14.572 -6.314 1.00 0.00 O ATOM 0 H GLY A 8 -11.838 14.374 -5.223 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -12.964 15.074 -7.213 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -12.913 13.429 -7.816 1.00 0.00 H new ATOM 133 N MET A 9 -14.447 12.585 -5.632 1.00 0.00 N ATOM 134 CA MET A 9 -15.656 12.176 -4.924 1.00 0.00 C ATOM 135 C MET A 9 -15.366 10.928 -4.104 1.00 0.00 C ATOM 136 O MET A 9 -14.636 10.049 -4.558 1.00 0.00 O ATOM 137 CB MET A 9 -16.801 11.914 -5.904 1.00 0.00 C ATOM 138 CG MET A 9 -18.050 12.727 -5.605 1.00 0.00 C ATOM 139 SD MET A 9 -18.132 13.272 -3.888 1.00 0.00 S ATOM 140 CE MET A 9 -18.028 15.050 -4.093 1.00 0.00 C ATOM 0 H MET A 9 -13.693 11.899 -5.597 1.00 0.00 H new ATOM 0 HA MET A 9 -15.963 12.983 -4.259 1.00 0.00 H new ATOM 0 HB2 MET A 9 -16.463 12.140 -6.915 1.00 0.00 H new ATOM 0 HB3 MET A 9 -17.053 10.854 -5.882 1.00 0.00 H new ATOM 0 HG2 MET A 9 -18.077 13.598 -6.260 1.00 0.00 H new ATOM 0 HG3 MET A 9 -18.932 12.128 -5.834 1.00 0.00 H new ATOM 0 HE1 MET A 9 -18.066 15.532 -3.116 1.00 0.00 H new ATOM 0 HE2 MET A 9 -17.091 15.305 -4.587 1.00 0.00 H new ATOM 0 HE3 MET A 9 -18.864 15.396 -4.701 1.00 0.00 H new ATOM 150 N THR A 10 -15.924 10.848 -2.902 1.00 0.00 N ATOM 151 CA THR A 10 -15.562 9.779 -1.979 1.00 0.00 C ATOM 152 C THR A 10 -16.770 9.130 -1.299 1.00 0.00 C ATOM 153 O THR A 10 -16.949 7.921 -1.388 1.00 0.00 O ATOM 154 CB THR A 10 -14.626 10.324 -0.889 1.00 0.00 C ATOM 155 OG1 THR A 10 -14.458 11.740 -1.053 1.00 0.00 O ATOM 156 CG2 THR A 10 -13.276 9.635 -0.941 1.00 0.00 C ATOM 0 H THR A 10 -16.621 11.502 -2.546 1.00 0.00 H new ATOM 0 HA THR A 10 -15.068 9.014 -2.579 1.00 0.00 H new ATOM 0 HB THR A 10 -15.077 10.123 0.083 1.00 0.00 H new ATOM 0 HG1 THR A 10 -13.862 12.082 -0.354 1.00 0.00 H new ATOM 0 HG21 THR A 10 -12.631 10.038 -0.160 1.00 0.00 H new ATOM 0 HG22 THR A 10 -13.408 8.564 -0.786 1.00 0.00 H new ATOM 0 HG23 THR A 10 -12.817 9.807 -1.915 1.00 0.00 H new ATOM 164 N CYS A 11 -17.602 9.966 -0.669 1.00 0.00 N ATOM 165 CA CYS A 11 -18.626 9.548 0.311 1.00 0.00 C ATOM 166 C CYS A 11 -19.271 8.184 0.052 1.00 0.00 C ATOM 167 O CYS A 11 -19.323 7.355 0.957 1.00 0.00 O ATOM 168 CB CYS A 11 -19.713 10.619 0.401 1.00 0.00 C ATOM 169 SG CYS A 11 -19.788 11.714 -1.039 1.00 0.00 S ATOM 0 H CYS A 11 -17.587 10.974 -0.825 1.00 0.00 H new ATOM 0 HA CYS A 11 -18.090 9.435 1.254 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -20.680 10.131 0.525 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -19.543 11.221 1.294 1.00 0.00 H new ATOM 174 N ASP A 12 -19.782 7.956 -1.148 1.00 0.00 N ATOM 175 CA ASP A 12 -20.412 6.678 -1.462 1.00 0.00 C ATOM 176 C ASP A 12 -20.755 6.609 -2.941 1.00 0.00 C ATOM 177 O ASP A 12 -20.958 7.642 -3.573 1.00 0.00 O ATOM 178 CB ASP A 12 -21.693 6.492 -0.637 1.00 0.00 C ATOM 179 CG ASP A 12 -22.185 5.057 -0.617 1.00 0.00 C ATOM 180 OD1 ASP A 12 -22.773 4.609 -1.623 1.00 0.00 O ATOM 181 OD2 ASP A 12 -21.994 4.373 0.409 1.00 0.00 O ATOM 0 H ASP A 12 -19.775 8.629 -1.914 1.00 0.00 H new ATOM 0 HA ASP A 12 -19.708 5.883 -1.215 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -21.510 6.821 0.386 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -22.476 7.133 -1.043 1.00 0.00 H new ATOM 186 N SER A 13 -20.805 5.389 -3.480 1.00 0.00 N ATOM 187 CA SER A 13 -21.233 5.131 -4.861 1.00 0.00 C ATOM 188 C SER A 13 -20.174 5.542 -5.891 1.00 0.00 C ATOM 189 O SER A 13 -19.795 4.737 -6.746 1.00 0.00 O ATOM 190 CB SER A 13 -22.577 5.807 -5.143 1.00 0.00 C ATOM 191 OG SER A 13 -23.473 5.629 -4.051 1.00 0.00 O ATOM 0 H SER A 13 -20.548 4.545 -2.969 1.00 0.00 H new ATOM 0 HA SER A 13 -21.360 4.053 -4.964 1.00 0.00 H new ATOM 0 HB2 SER A 13 -22.423 6.871 -5.323 1.00 0.00 H new ATOM 0 HB3 SER A 13 -23.015 5.391 -6.050 1.00 0.00 H new ATOM 0 HG SER A 13 -23.029 5.117 -3.343 1.00 0.00 H new ATOM 197 N CYS A 14 -19.688 6.779 -5.818 1.00 0.00 N ATOM 198 CA CYS A 14 -18.619 7.223 -6.705 1.00 0.00 C ATOM 199 C CYS A 14 -17.375 6.379 -6.464 1.00 0.00 C ATOM 200 O CYS A 14 -16.827 5.773 -7.391 1.00 0.00 O ATOM 201 CB CYS A 14 -18.310 8.703 -6.481 1.00 0.00 C ATOM 202 SG CYS A 14 -19.126 9.412 -5.035 1.00 0.00 S ATOM 0 H CYS A 14 -20.015 7.486 -5.159 1.00 0.00 H new ATOM 0 HA CYS A 14 -18.943 7.099 -7.738 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -17.232 8.827 -6.374 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -18.609 9.264 -7.366 1.00 0.00 H new ATOM 207 N ALA A 15 -16.961 6.305 -5.203 1.00 0.00 N ATOM 208 CA ALA A 15 -15.860 5.443 -4.797 1.00 0.00 C ATOM 209 C ALA A 15 -16.318 3.984 -4.740 1.00 0.00 C ATOM 210 O ALA A 15 -16.099 3.285 -3.756 1.00 0.00 O ATOM 211 CB ALA A 15 -15.312 5.889 -3.451 1.00 0.00 C ATOM 0 H ALA A 15 -17.377 6.838 -4.439 1.00 0.00 H new ATOM 0 HA ALA A 15 -15.062 5.521 -5.536 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -14.489 5.236 -3.159 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -14.952 6.915 -3.527 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -16.101 5.836 -2.701 1.00 0.00 H new ATOM 217 N ALA A 16 -16.937 3.537 -5.820 1.00 0.00 N ATOM 218 CA ALA A 16 -17.499 2.197 -5.906 1.00 0.00 C ATOM 219 C ALA A 16 -17.721 1.840 -7.366 1.00 0.00 C ATOM 220 O ALA A 16 -17.469 0.713 -7.780 1.00 0.00 O ATOM 221 CB ALA A 16 -18.804 2.101 -5.124 1.00 0.00 C ATOM 0 H ALA A 16 -17.065 4.094 -6.665 1.00 0.00 H new ATOM 0 HA ALA A 16 -16.798 1.489 -5.464 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -19.203 1.090 -5.205 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -18.618 2.335 -4.076 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -19.525 2.809 -5.532 1.00 0.00 H new ATOM 227 N HIS A 17 -18.173 2.810 -8.153 1.00 0.00 N ATOM 228 CA HIS A 17 -18.172 2.652 -9.602 1.00 0.00 C ATOM 229 C HIS A 17 -16.729 2.632 -10.094 1.00 0.00 C ATOM 230 O HIS A 17 -16.385 1.929 -11.049 1.00 0.00 O ATOM 231 CB HIS A 17 -18.954 3.774 -10.285 1.00 0.00 C ATOM 232 CG HIS A 17 -19.537 3.380 -11.611 1.00 0.00 C ATOM 233 ND1 HIS A 17 -20.834 3.656 -11.975 1.00 0.00 N ATOM 234 CD2 HIS A 17 -18.984 2.744 -12.672 1.00 0.00 C ATOM 235 CE1 HIS A 17 -21.053 3.207 -13.195 1.00 0.00 C ATOM 236 NE2 HIS A 17 -19.945 2.650 -13.646 1.00 0.00 N ATOM 0 H HIS A 17 -18.540 3.701 -7.819 1.00 0.00 H new ATOM 0 HA HIS A 17 -18.664 1.713 -9.856 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -19.759 4.098 -9.625 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -18.295 4.630 -10.427 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -17.970 2.378 -12.739 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -21.985 3.283 -13.736 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -19.824 2.222 -14.564 1.00 0.00 H new ATOM 245 N VAL A 18 -15.887 3.399 -9.412 1.00 0.00 N ATOM 246 CA VAL A 18 -14.451 3.360 -9.646 1.00 0.00 C ATOM 247 C VAL A 18 -13.923 1.973 -9.304 1.00 0.00 C ATOM 248 O VAL A 18 -13.077 1.426 -10.005 1.00 0.00 O ATOM 249 CB VAL A 18 -13.708 4.422 -8.803 1.00 0.00 C ATOM 250 CG1 VAL A 18 -12.198 4.281 -8.947 1.00 0.00 C ATOM 251 CG2 VAL A 18 -14.151 5.823 -9.197 1.00 0.00 C ATOM 0 H VAL A 18 -16.177 4.058 -8.689 1.00 0.00 H new ATOM 0 HA VAL A 18 -14.271 3.583 -10.698 1.00 0.00 H new ATOM 0 HB VAL A 18 -13.964 4.257 -7.756 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -11.702 5.041 -8.343 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -11.891 3.291 -8.609 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -11.919 4.410 -9.993 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -13.617 6.557 -8.593 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -13.931 5.991 -10.251 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -15.223 5.926 -9.030 1.00 0.00 H new ATOM 261 N LYS A 19 -14.459 1.401 -8.229 1.00 0.00 N ATOM 262 CA LYS A 19 -14.114 0.045 -7.830 1.00 0.00 C ATOM 263 C LYS A 19 -14.559 -0.944 -8.903 1.00 0.00 C ATOM 264 O LYS A 19 -13.861 -1.908 -9.191 1.00 0.00 O ATOM 265 CB LYS A 19 -14.760 -0.298 -6.481 1.00 0.00 C ATOM 266 CG LYS A 19 -15.023 -1.776 -6.275 1.00 0.00 C ATOM 267 CD LYS A 19 -16.102 -2.013 -5.236 1.00 0.00 C ATOM 268 CE LYS A 19 -15.832 -3.276 -4.437 1.00 0.00 C ATOM 269 NZ LYS A 19 -16.311 -4.492 -5.145 1.00 0.00 N ATOM 0 H LYS A 19 -15.136 1.859 -7.619 1.00 0.00 H new ATOM 0 HA LYS A 19 -13.032 -0.024 -7.718 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.113 0.059 -5.680 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -15.703 0.243 -6.395 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -15.323 -2.228 -7.221 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -14.103 -2.270 -5.963 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -16.154 -1.158 -4.562 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -17.072 -2.091 -5.727 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -14.762 -3.364 -4.247 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.323 -3.204 -3.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -17.046 -4.958 -4.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -16.707 -4.223 -6.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -15.516 -5.147 -5.287 1.00 0.00 H new ATOM 283 N GLU A 20 -15.722 -0.687 -9.495 1.00 0.00 N ATOM 284 CA GLU A 20 -16.237 -1.517 -10.579 1.00 0.00 C ATOM 285 C GLU A 20 -15.283 -1.488 -11.770 1.00 0.00 C ATOM 286 O GLU A 20 -14.891 -2.534 -12.299 1.00 0.00 O ATOM 287 CB GLU A 20 -17.627 -1.032 -11.005 1.00 0.00 C ATOM 288 CG GLU A 20 -18.497 -2.121 -11.613 1.00 0.00 C ATOM 289 CD GLU A 20 -19.138 -1.699 -12.922 1.00 0.00 C ATOM 290 OE1 GLU A 20 -19.456 -0.502 -13.080 1.00 0.00 O ATOM 291 OE2 GLU A 20 -19.333 -2.564 -13.803 1.00 0.00 O ATOM 0 H GLU A 20 -16.328 0.093 -9.241 1.00 0.00 H new ATOM 0 HA GLU A 20 -16.318 -2.543 -10.221 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -18.138 -0.614 -10.137 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -17.514 -0.224 -11.728 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -17.892 -3.012 -11.781 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -19.278 -2.395 -10.903 1.00 0.00 H new ATOM 298 N ALA A 21 -14.899 -0.285 -12.179 1.00 0.00 N ATOM 299 CA ALA A 21 -13.967 -0.123 -13.287 1.00 0.00 C ATOM 300 C ALA A 21 -12.604 -0.721 -12.940 1.00 0.00 C ATOM 301 O ALA A 21 -11.923 -1.277 -13.801 1.00 0.00 O ATOM 302 CB ALA A 21 -13.829 1.344 -13.656 1.00 0.00 C ATOM 0 H ALA A 21 -15.217 0.590 -11.762 1.00 0.00 H new ATOM 0 HA ALA A 21 -14.364 -0.659 -14.149 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -13.129 1.446 -14.485 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -14.801 1.738 -13.951 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -13.457 1.902 -12.797 1.00 0.00 H new ATOM 308 N LEU A 22 -12.213 -0.596 -11.676 1.00 0.00 N ATOM 309 CA LEU A 22 -10.983 -1.202 -11.186 1.00 0.00 C ATOM 310 C LEU A 22 -11.080 -2.722 -11.227 1.00 0.00 C ATOM 311 O LEU A 22 -10.176 -3.391 -11.713 1.00 0.00 O ATOM 312 CB LEU A 22 -10.690 -0.735 -9.758 1.00 0.00 C ATOM 313 CG LEU A 22 -9.305 -0.121 -9.541 1.00 0.00 C ATOM 314 CD1 LEU A 22 -8.222 -1.167 -9.741 1.00 0.00 C ATOM 315 CD2 LEU A 22 -9.092 1.061 -10.477 1.00 0.00 C ATOM 0 H LEU A 22 -12.735 -0.077 -10.970 1.00 0.00 H new ATOM 0 HA LEU A 22 -10.166 -0.887 -11.835 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -11.443 -0.001 -9.472 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -10.802 -1.585 -9.085 1.00 0.00 H new ATOM 0 HG LEU A 22 -9.245 0.241 -8.515 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -7.244 -0.713 -9.583 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.365 -1.979 -9.028 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -8.279 -1.561 -10.756 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.102 1.485 -10.308 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.172 0.725 -11.511 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.850 1.820 -10.283 1.00 0.00 H new ATOM 327 N GLU A 23 -12.185 -3.261 -10.727 1.00 0.00 N ATOM 328 CA GLU A 23 -12.402 -4.699 -10.718 1.00 0.00 C ATOM 329 C GLU A 23 -12.603 -5.228 -12.133 1.00 0.00 C ATOM 330 O GLU A 23 -12.547 -6.435 -12.365 1.00 0.00 O ATOM 331 CB GLU A 23 -13.601 -5.057 -9.841 1.00 0.00 C ATOM 332 CG GLU A 23 -13.198 -5.509 -8.451 1.00 0.00 C ATOM 333 CD GLU A 23 -14.300 -5.326 -7.429 1.00 0.00 C ATOM 334 OE1 GLU A 23 -15.468 -5.119 -7.825 1.00 0.00 O ATOM 335 OE2 GLU A 23 -14.004 -5.389 -6.217 1.00 0.00 O ATOM 0 H GLU A 23 -12.948 -2.719 -10.321 1.00 0.00 H new ATOM 0 HA GLU A 23 -11.513 -5.171 -10.300 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -14.258 -4.191 -9.760 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -14.175 -5.848 -10.323 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -12.912 -6.560 -8.485 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -12.318 -4.949 -8.133 1.00 0.00 H new ATOM 342 N LYS A 24 -12.838 -4.318 -13.074 1.00 0.00 N ATOM 343 CA LYS A 24 -12.883 -4.676 -14.487 1.00 0.00 C ATOM 344 C LYS A 24 -11.473 -4.952 -15.009 1.00 0.00 C ATOM 345 O LYS A 24 -11.298 -5.499 -16.101 1.00 0.00 O ATOM 346 CB LYS A 24 -13.531 -3.558 -15.304 1.00 0.00 C ATOM 347 CG LYS A 24 -14.525 -4.060 -16.341 1.00 0.00 C ATOM 348 CD LYS A 24 -15.572 -3.008 -16.667 1.00 0.00 C ATOM 349 CE LYS A 24 -16.454 -2.705 -15.466 1.00 0.00 C ATOM 350 NZ LYS A 24 -17.405 -3.811 -15.180 1.00 0.00 N ATOM 0 H LYS A 24 -13.000 -3.329 -12.883 1.00 0.00 H new ATOM 0 HA LYS A 24 -13.484 -5.579 -14.593 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -14.040 -2.872 -14.627 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -12.750 -2.988 -15.807 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -13.993 -4.339 -17.251 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -15.016 -4.960 -15.970 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -15.079 -2.094 -16.997 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -16.190 -3.354 -17.495 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -15.828 -2.530 -14.591 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -17.011 -1.786 -15.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -18.136 -3.478 -14.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -17.853 -4.121 -16.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -16.892 -4.609 -14.754 1.00 0.00 H new ATOM 364 N VAL A 25 -10.471 -4.563 -14.229 1.00 0.00 N ATOM 365 CA VAL A 25 -9.090 -4.886 -14.543 1.00 0.00 C ATOM 366 C VAL A 25 -8.788 -6.300 -14.049 1.00 0.00 C ATOM 367 O VAL A 25 -8.942 -6.594 -12.863 1.00 0.00 O ATOM 368 CB VAL A 25 -8.114 -3.883 -13.884 1.00 0.00 C ATOM 369 CG1 VAL A 25 -6.667 -4.239 -14.187 1.00 0.00 C ATOM 370 CG2 VAL A 25 -8.420 -2.461 -14.337 1.00 0.00 C ATOM 0 H VAL A 25 -10.593 -4.022 -13.373 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.953 -4.825 -15.623 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.254 -3.943 -12.805 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -6.007 -3.515 -13.710 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.450 -5.236 -13.804 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.506 -4.221 -15.265 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.723 -1.770 -13.863 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.317 -2.394 -15.420 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.439 -2.200 -14.053 1.00 0.00 H new ATOM 380 N PRO A 26 -8.346 -7.191 -14.946 1.00 0.00 N ATOM 381 CA PRO A 26 -8.147 -8.607 -14.622 1.00 0.00 C ATOM 382 C PRO A 26 -6.841 -8.883 -13.882 1.00 0.00 C ATOM 383 O PRO A 26 -6.073 -9.775 -14.248 1.00 0.00 O ATOM 384 CB PRO A 26 -8.133 -9.257 -16.001 1.00 0.00 C ATOM 385 CG PRO A 26 -7.502 -8.223 -16.866 1.00 0.00 C ATOM 386 CD PRO A 26 -8.021 -6.904 -16.357 1.00 0.00 C ATOM 0 HA PRO A 26 -8.915 -8.985 -13.947 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -7.561 -10.185 -16.002 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -9.140 -9.503 -16.339 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -6.415 -8.268 -16.803 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -7.767 -8.372 -17.913 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -7.273 -6.116 -16.446 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -8.899 -6.575 -16.913 1.00 0.00 H new ATOM 394 N GLY A 27 -6.598 -8.105 -12.851 1.00 0.00 N ATOM 395 CA GLY A 27 -5.474 -8.343 -11.972 1.00 0.00 C ATOM 396 C GLY A 27 -5.825 -7.943 -10.561 1.00 0.00 C ATOM 397 O GLY A 27 -4.971 -7.877 -9.679 1.00 0.00 O ATOM 0 H GLY A 27 -7.167 -7.297 -12.599 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -5.197 -9.397 -12.001 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.608 -7.776 -12.314 1.00 0.00 H new ATOM 401 N VAL A 28 -7.100 -7.669 -10.361 1.00 0.00 N ATOM 402 CA VAL A 28 -7.598 -7.163 -9.102 1.00 0.00 C ATOM 403 C VAL A 28 -8.156 -8.288 -8.236 1.00 0.00 C ATOM 404 O VAL A 28 -9.059 -9.013 -8.656 1.00 0.00 O ATOM 405 CB VAL A 28 -8.688 -6.108 -9.360 1.00 0.00 C ATOM 406 CG1 VAL A 28 -9.453 -5.776 -8.086 1.00 0.00 C ATOM 407 CG2 VAL A 28 -8.069 -4.854 -9.955 1.00 0.00 C ATOM 0 H VAL A 28 -7.821 -7.793 -11.072 1.00 0.00 H new ATOM 0 HA VAL A 28 -6.767 -6.705 -8.566 1.00 0.00 H new ATOM 0 HB VAL A 28 -9.401 -6.524 -10.072 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -10.215 -5.028 -8.304 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -9.929 -6.678 -7.702 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -8.763 -5.384 -7.339 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -8.848 -4.113 -10.134 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -7.334 -4.447 -9.261 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.580 -5.101 -10.897 1.00 0.00 H new ATOM 417 N GLN A 29 -7.615 -8.435 -7.034 1.00 0.00 N ATOM 418 CA GLN A 29 -8.127 -9.415 -6.086 1.00 0.00 C ATOM 419 C GLN A 29 -9.255 -8.802 -5.266 1.00 0.00 C ATOM 420 O GLN A 29 -10.291 -9.425 -5.050 1.00 0.00 O ATOM 421 CB GLN A 29 -7.016 -9.908 -5.159 1.00 0.00 C ATOM 422 CG GLN A 29 -5.786 -10.417 -5.891 1.00 0.00 C ATOM 423 CD GLN A 29 -5.548 -11.897 -5.667 1.00 0.00 C ATOM 424 OE1 GLN A 29 -5.460 -12.672 -6.619 1.00 0.00 O ATOM 425 NE2 GLN A 29 -5.446 -12.299 -4.409 1.00 0.00 N ATOM 0 H GLN A 29 -6.824 -7.889 -6.693 1.00 0.00 H new ATOM 0 HA GLN A 29 -8.510 -10.268 -6.646 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.722 -9.095 -4.496 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.409 -10.706 -4.529 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.898 -10.228 -6.959 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -4.912 -9.857 -5.558 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.525 -11.623 -3.649 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -5.288 -13.285 -4.200 1.00 0.00 H new ATOM 434 N SER A 30 -9.045 -7.573 -4.808 1.00 0.00 N ATOM 435 CA SER A 30 -10.061 -6.847 -4.054 1.00 0.00 C ATOM 436 C SER A 30 -9.853 -5.342 -4.188 1.00 0.00 C ATOM 437 O SER A 30 -8.785 -4.825 -3.863 1.00 0.00 O ATOM 438 CB SER A 30 -10.019 -7.234 -2.572 1.00 0.00 C ATOM 439 OG SER A 30 -9.983 -8.642 -2.404 1.00 0.00 O ATOM 0 H SER A 30 -8.176 -7.056 -4.946 1.00 0.00 H new ATOM 0 HA SER A 30 -11.035 -7.115 -4.464 1.00 0.00 H new ATOM 0 HB2 SER A 30 -9.142 -6.788 -2.103 1.00 0.00 H new ATOM 0 HB3 SER A 30 -10.894 -6.828 -2.064 1.00 0.00 H new ATOM 0 HG SER A 30 -9.955 -8.857 -1.448 1.00 0.00 H new ATOM 445 N ALA A 31 -10.866 -4.645 -4.679 1.00 0.00 N ATOM 446 CA ALA A 31 -10.814 -3.194 -4.779 1.00 0.00 C ATOM 447 C ALA A 31 -11.704 -2.566 -3.714 1.00 0.00 C ATOM 448 O ALA A 31 -12.816 -2.122 -3.993 1.00 0.00 O ATOM 449 CB ALA A 31 -11.235 -2.742 -6.171 1.00 0.00 C ATOM 0 H ALA A 31 -11.735 -5.061 -5.015 1.00 0.00 H new ATOM 0 HA ALA A 31 -9.789 -2.865 -4.612 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -11.191 -1.654 -6.229 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -10.562 -3.173 -6.912 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -12.254 -3.075 -6.369 1.00 0.00 H new ATOM 455 N LEU A 32 -11.208 -2.528 -2.487 1.00 0.00 N ATOM 456 CA LEU A 32 -12.008 -2.079 -1.358 1.00 0.00 C ATOM 457 C LEU A 32 -11.750 -0.611 -1.054 1.00 0.00 C ATOM 458 O LEU A 32 -10.934 -0.273 -0.195 1.00 0.00 O ATOM 459 CB LEU A 32 -11.711 -2.933 -0.125 1.00 0.00 C ATOM 460 CG LEU A 32 -12.891 -3.761 0.388 1.00 0.00 C ATOM 461 CD1 LEU A 32 -13.203 -4.905 -0.565 1.00 0.00 C ATOM 462 CD2 LEU A 32 -12.600 -4.294 1.782 1.00 0.00 C ATOM 0 H LEU A 32 -10.255 -2.803 -2.248 1.00 0.00 H new ATOM 0 HA LEU A 32 -13.059 -2.192 -1.623 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -10.888 -3.608 -0.359 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -11.369 -2.279 0.677 1.00 0.00 H new ATOM 0 HG LEU A 32 -13.766 -3.113 0.440 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -14.045 -5.480 -0.180 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -13.456 -4.503 -1.546 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -12.331 -5.553 -0.653 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -13.449 -4.881 2.132 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -11.711 -4.924 1.752 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -12.430 -3.460 2.463 1.00 0.00 H new ATOM 474 N VAL A 33 -12.441 0.258 -1.768 1.00 0.00 N ATOM 475 CA VAL A 33 -12.318 1.694 -1.556 1.00 0.00 C ATOM 476 C VAL A 33 -12.988 2.107 -0.248 1.00 0.00 C ATOM 477 O VAL A 33 -14.120 1.718 0.036 1.00 0.00 O ATOM 478 CB VAL A 33 -12.935 2.499 -2.714 1.00 0.00 C ATOM 479 CG1 VAL A 33 -12.321 3.888 -2.783 1.00 0.00 C ATOM 480 CG2 VAL A 33 -12.766 1.771 -4.042 1.00 0.00 C ATOM 0 H VAL A 33 -13.097 -0.004 -2.504 1.00 0.00 H new ATOM 0 HA VAL A 33 -11.252 1.916 -1.509 1.00 0.00 H new ATOM 0 HB VAL A 33 -14.003 2.600 -2.522 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -12.769 4.443 -3.607 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -12.507 4.415 -1.847 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -11.246 3.803 -2.944 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -13.211 2.364 -4.841 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -11.705 1.627 -4.245 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -13.261 0.801 -3.991 1.00 0.00 H new ATOM 490 N SER A 34 -12.274 2.883 0.548 1.00 0.00 N ATOM 491 CA SER A 34 -12.785 3.365 1.817 1.00 0.00 C ATOM 492 C SER A 34 -13.329 4.781 1.661 1.00 0.00 C ATOM 493 O SER A 34 -12.595 5.770 1.790 1.00 0.00 O ATOM 494 CB SER A 34 -11.682 3.322 2.872 1.00 0.00 C ATOM 495 OG SER A 34 -10.871 2.174 2.698 1.00 0.00 O ATOM 0 H SER A 34 -11.327 3.195 0.333 1.00 0.00 H new ATOM 0 HA SER A 34 -13.601 2.719 2.142 1.00 0.00 H new ATOM 0 HB2 SER A 34 -11.069 4.221 2.802 1.00 0.00 H new ATOM 0 HB3 SER A 34 -12.124 3.314 3.868 1.00 0.00 H new ATOM 0 HG SER A 34 -10.168 2.163 3.381 1.00 0.00 H new ATOM 501 N TYR A 35 -14.624 4.853 1.372 1.00 0.00 N ATOM 502 CA TYR A 35 -15.320 6.119 1.158 1.00 0.00 C ATOM 503 C TYR A 35 -15.214 7.060 2.371 1.00 0.00 C ATOM 504 O TYR A 35 -14.822 8.213 2.209 1.00 0.00 O ATOM 505 CB TYR A 35 -16.799 5.882 0.798 1.00 0.00 C ATOM 506 CG TYR A 35 -17.161 4.438 0.495 1.00 0.00 C ATOM 507 CD1 TYR A 35 -17.553 3.570 1.504 1.00 0.00 C ATOM 508 CD2 TYR A 35 -17.116 3.951 -0.804 1.00 0.00 C ATOM 509 CE1 TYR A 35 -17.879 2.253 1.226 1.00 0.00 C ATOM 510 CE2 TYR A 35 -17.441 2.640 -1.090 1.00 0.00 C ATOM 511 CZ TYR A 35 -17.824 1.789 -0.044 1.00 0.00 C ATOM 512 OH TYR A 35 -18.150 0.487 -0.361 1.00 0.00 O ATOM 0 H TYR A 35 -15.223 4.033 1.279 1.00 0.00 H new ATOM 0 HA TYR A 35 -14.824 6.608 0.320 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -17.419 6.231 1.624 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -17.049 6.493 -0.069 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -17.605 3.927 2.522 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -16.821 4.611 -1.607 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -18.179 1.593 2.027 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -17.401 2.275 -2.106 1.00 0.00 H new ATOM 0 HH TYR A 35 -18.048 0.350 -1.326 1.00 0.00 H new ATOM 522 N PRO A 36 -15.539 6.598 3.607 1.00 0.00 N ATOM 523 CA PRO A 36 -15.510 7.449 4.808 1.00 0.00 C ATOM 524 C PRO A 36 -14.088 7.744 5.296 1.00 0.00 C ATOM 525 O PRO A 36 -13.889 8.176 6.432 1.00 0.00 O ATOM 526 CB PRO A 36 -16.276 6.631 5.863 1.00 0.00 C ATOM 527 CG PRO A 36 -16.864 5.472 5.130 1.00 0.00 C ATOM 528 CD PRO A 36 -15.972 5.237 3.951 1.00 0.00 C ATOM 0 HA PRO A 36 -15.948 8.427 4.607 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -15.609 6.294 6.657 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -17.054 7.231 6.334 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -16.909 4.589 5.768 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -17.884 5.688 4.811 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -15.129 4.593 4.201 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -16.504 4.760 3.128 1.00 0.00 H new ATOM 536 N LYS A 37 -13.106 7.514 4.435 1.00 0.00 N ATOM 537 CA LYS A 37 -11.708 7.733 4.790 1.00 0.00 C ATOM 538 C LYS A 37 -10.997 8.517 3.692 1.00 0.00 C ATOM 539 O LYS A 37 -10.088 9.302 3.964 1.00 0.00 O ATOM 540 CB LYS A 37 -10.992 6.399 5.016 1.00 0.00 C ATOM 541 CG LYS A 37 -11.429 5.672 6.278 1.00 0.00 C ATOM 542 CD LYS A 37 -10.806 6.286 7.521 1.00 0.00 C ATOM 543 CE LYS A 37 -11.869 6.760 8.500 1.00 0.00 C ATOM 544 NZ LYS A 37 -11.601 8.138 8.987 1.00 0.00 N ATOM 0 H LYS A 37 -13.251 7.175 3.484 1.00 0.00 H new ATOM 0 HA LYS A 37 -11.680 8.309 5.715 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -11.169 5.753 4.156 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -9.918 6.578 5.065 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.515 5.705 6.360 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.147 4.621 6.210 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.163 5.553 8.007 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -10.173 7.126 7.235 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -12.846 6.729 8.018 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.911 6.077 9.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -12.348 8.423 9.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.680 8.163 9.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.586 8.794 8.181 1.00 0.00 H new ATOM 558 N GLY A 38 -11.422 8.308 2.455 1.00 0.00 N ATOM 559 CA GLY A 38 -10.829 9.014 1.340 1.00 0.00 C ATOM 560 C GLY A 38 -9.689 8.241 0.714 1.00 0.00 C ATOM 561 O GLY A 38 -8.891 8.791 -0.048 1.00 0.00 O ATOM 0 H GLY A 38 -12.169 7.660 2.204 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -11.593 9.206 0.586 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -10.465 9.984 1.679 1.00 0.00 H new ATOM 565 N THR A 39 -9.613 6.958 1.028 1.00 0.00 N ATOM 566 CA THR A 39 -8.539 6.120 0.529 1.00 0.00 C ATOM 567 C THR A 39 -9.102 4.858 -0.103 1.00 0.00 C ATOM 568 O THR A 39 -10.275 4.546 0.067 1.00 0.00 O ATOM 569 CB THR A 39 -7.564 5.736 1.657 1.00 0.00 C ATOM 570 OG1 THR A 39 -8.084 6.171 2.923 1.00 0.00 O ATOM 571 CG2 THR A 39 -6.195 6.358 1.422 1.00 0.00 C ATOM 0 H THR A 39 -10.283 6.475 1.627 1.00 0.00 H new ATOM 0 HA THR A 39 -7.995 6.692 -0.223 1.00 0.00 H new ATOM 0 HB THR A 39 -7.456 4.651 1.663 1.00 0.00 H new ATOM 0 HG1 THR A 39 -7.460 5.922 3.636 1.00 0.00 H new ATOM 0 HG21 THR A 39 -5.522 6.073 2.231 1.00 0.00 H new ATOM 0 HG22 THR A 39 -5.792 6.003 0.473 1.00 0.00 H new ATOM 0 HG23 THR A 39 -6.289 7.444 1.393 1.00 0.00 H new ATOM 579 N ALA A 40 -8.278 4.151 -0.850 1.00 0.00 N ATOM 580 CA ALA A 40 -8.690 2.898 -1.451 1.00 0.00 C ATOM 581 C ALA A 40 -7.727 1.783 -1.078 1.00 0.00 C ATOM 582 O ALA A 40 -6.508 1.955 -1.155 1.00 0.00 O ATOM 583 CB ALA A 40 -8.772 3.042 -2.962 1.00 0.00 C ATOM 0 H ALA A 40 -7.317 4.423 -1.056 1.00 0.00 H new ATOM 0 HA ALA A 40 -9.678 2.640 -1.069 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -9.082 2.094 -3.402 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -9.498 3.814 -3.215 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -7.794 3.321 -3.355 1.00 0.00 H new ATOM 589 N GLN A 41 -8.276 0.659 -0.640 1.00 0.00 N ATOM 590 CA GLN A 41 -7.481 -0.529 -0.374 1.00 0.00 C ATOM 591 C GLN A 41 -7.502 -1.419 -1.606 1.00 0.00 C ATOM 592 O GLN A 41 -8.397 -2.251 -1.767 1.00 0.00 O ATOM 593 CB GLN A 41 -8.022 -1.302 0.835 1.00 0.00 C ATOM 594 CG GLN A 41 -8.241 -0.443 2.067 1.00 0.00 C ATOM 595 CD GLN A 41 -8.824 -1.235 3.222 1.00 0.00 C ATOM 596 OE1 GLN A 41 -10.018 -1.145 3.516 1.00 0.00 O ATOM 597 NE2 GLN A 41 -7.989 -2.024 3.882 1.00 0.00 N ATOM 0 H GLN A 41 -9.274 0.546 -0.461 1.00 0.00 H new ATOM 0 HA GLN A 41 -6.460 -0.224 -0.145 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -8.966 -1.773 0.560 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -7.326 -2.104 1.082 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -7.293 -0.002 2.373 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -8.910 0.381 1.819 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -7.008 -2.071 3.608 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -8.328 -2.585 4.664 1.00 0.00 H new ATOM 606 N LEU A 42 -6.536 -1.226 -2.483 1.00 0.00 N ATOM 607 CA LEU A 42 -6.530 -1.933 -3.748 1.00 0.00 C ATOM 608 C LEU A 42 -5.548 -3.091 -3.714 1.00 0.00 C ATOM 609 O LEU A 42 -4.337 -2.908 -3.844 1.00 0.00 O ATOM 610 CB LEU A 42 -6.205 -0.978 -4.896 1.00 0.00 C ATOM 611 CG LEU A 42 -7.406 -0.578 -5.762 1.00 0.00 C ATOM 612 CD1 LEU A 42 -8.618 -0.255 -4.901 1.00 0.00 C ATOM 613 CD2 LEU A 42 -7.058 0.608 -6.643 1.00 0.00 C ATOM 0 H LEU A 42 -5.751 -0.590 -2.344 1.00 0.00 H new ATOM 0 HA LEU A 42 -7.527 -2.341 -3.916 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -5.757 -0.075 -4.482 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -5.454 -1.443 -5.535 1.00 0.00 H new ATOM 0 HG LEU A 42 -7.656 -1.427 -6.399 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -9.455 0.025 -5.541 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -8.890 -1.131 -4.312 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -8.379 0.572 -4.233 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -7.923 0.877 -7.250 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -6.776 1.455 -6.018 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -6.225 0.345 -7.295 1.00 0.00 H new ATOM 625 N ALA A 43 -6.089 -4.284 -3.539 1.00 0.00 N ATOM 626 CA ALA A 43 -5.297 -5.494 -3.473 1.00 0.00 C ATOM 627 C ALA A 43 -5.219 -6.132 -4.847 1.00 0.00 C ATOM 628 O ALA A 43 -6.012 -7.009 -5.189 1.00 0.00 O ATOM 629 CB ALA A 43 -5.890 -6.465 -2.463 1.00 0.00 C ATOM 0 H ALA A 43 -7.092 -4.438 -3.439 1.00 0.00 H new ATOM 0 HA ALA A 43 -4.289 -5.240 -3.146 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -5.282 -7.369 -2.427 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -5.907 -5.999 -1.478 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -6.906 -6.723 -2.760 1.00 0.00 H new ATOM 635 N ILE A 44 -4.297 -5.644 -5.649 1.00 0.00 N ATOM 636 CA ILE A 44 -4.069 -6.198 -6.975 1.00 0.00 C ATOM 637 C ILE A 44 -3.000 -7.280 -6.928 1.00 0.00 C ATOM 638 O ILE A 44 -2.299 -7.435 -5.925 1.00 0.00 O ATOM 639 CB ILE A 44 -3.647 -5.122 -8.003 1.00 0.00 C ATOM 640 CG1 ILE A 44 -2.513 -4.248 -7.443 1.00 0.00 C ATOM 641 CG2 ILE A 44 -4.848 -4.282 -8.422 1.00 0.00 C ATOM 642 CD1 ILE A 44 -2.971 -2.931 -6.849 1.00 0.00 C ATOM 0 H ILE A 44 -3.689 -4.861 -5.408 1.00 0.00 H new ATOM 0 HA ILE A 44 -5.020 -6.622 -7.297 1.00 0.00 H new ATOM 0 HB ILE A 44 -3.266 -5.622 -8.893 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -1.981 -4.812 -6.677 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -1.800 -4.044 -8.242 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -4.532 -3.530 -9.145 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -5.602 -4.926 -8.874 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -5.270 -3.788 -7.547 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -2.107 -2.379 -6.478 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -3.476 -2.343 -7.615 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -3.659 -3.123 -6.026 1.00 0.00 H new ATOM 654 N VAL A 45 -2.897 -8.031 -8.010 1.00 0.00 N ATOM 655 CA VAL A 45 -1.903 -9.080 -8.132 1.00 0.00 C ATOM 656 C VAL A 45 -0.520 -8.471 -8.389 1.00 0.00 C ATOM 657 O VAL A 45 -0.409 -7.410 -9.017 1.00 0.00 O ATOM 658 CB VAL A 45 -2.298 -10.072 -9.262 1.00 0.00 C ATOM 659 CG1 VAL A 45 -1.262 -10.133 -10.380 1.00 0.00 C ATOM 660 CG2 VAL A 45 -2.545 -11.456 -8.685 1.00 0.00 C ATOM 0 H VAL A 45 -3.499 -7.930 -8.827 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.860 -9.637 -7.196 1.00 0.00 H new ATOM 0 HB VAL A 45 -3.219 -9.698 -9.709 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -1.590 -10.841 -11.141 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -1.151 -9.145 -10.827 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -0.305 -10.457 -9.972 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.821 -12.141 -9.487 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -1.638 -11.814 -8.198 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.354 -11.407 -7.956 1.00 0.00 H new ATOM 670 N PRO A 46 0.543 -9.117 -7.878 1.00 0.00 N ATOM 671 CA PRO A 46 1.924 -8.669 -8.092 1.00 0.00 C ATOM 672 C PRO A 46 2.306 -8.685 -9.570 1.00 0.00 C ATOM 673 O PRO A 46 2.686 -9.720 -10.120 1.00 0.00 O ATOM 674 CB PRO A 46 2.765 -9.682 -7.303 1.00 0.00 C ATOM 675 CG PRO A 46 1.883 -10.870 -7.133 1.00 0.00 C ATOM 676 CD PRO A 46 0.483 -10.334 -7.050 1.00 0.00 C ATOM 0 HA PRO A 46 2.075 -7.640 -7.767 1.00 0.00 H new ATOM 0 HB2 PRO A 46 3.677 -9.942 -7.841 1.00 0.00 H new ATOM 0 HB3 PRO A 46 3.069 -9.276 -6.338 1.00 0.00 H new ATOM 0 HG2 PRO A 46 1.989 -11.558 -7.972 1.00 0.00 H new ATOM 0 HG3 PRO A 46 2.143 -11.424 -6.231 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -0.246 -11.048 -7.434 1.00 0.00 H new ATOM 0 HD3 PRO A 46 0.197 -10.109 -6.022 1.00 0.00 H new ATOM 684 N GLY A 47 2.180 -7.532 -10.206 1.00 0.00 N ATOM 685 CA GLY A 47 2.489 -7.418 -11.614 1.00 0.00 C ATOM 686 C GLY A 47 1.836 -6.203 -12.223 1.00 0.00 C ATOM 687 O GLY A 47 2.409 -5.546 -13.092 1.00 0.00 O ATOM 0 H GLY A 47 1.866 -6.666 -9.767 1.00 0.00 H new ATOM 0 HA2 GLY A 47 3.569 -7.358 -11.747 1.00 0.00 H new ATOM 0 HA3 GLY A 47 2.153 -8.314 -12.136 1.00 0.00 H new ATOM 691 N THR A 48 0.635 -5.899 -11.750 1.00 0.00 N ATOM 692 CA THR A 48 -0.103 -4.734 -12.207 1.00 0.00 C ATOM 693 C THR A 48 0.634 -3.457 -11.838 1.00 0.00 C ATOM 694 O THR A 48 0.977 -3.239 -10.674 1.00 0.00 O ATOM 695 CB THR A 48 -1.517 -4.704 -11.595 1.00 0.00 C ATOM 696 OG1 THR A 48 -1.875 -6.016 -11.132 1.00 0.00 O ATOM 697 CG2 THR A 48 -2.544 -4.222 -12.606 1.00 0.00 C ATOM 0 H THR A 48 0.149 -6.451 -11.043 1.00 0.00 H new ATOM 0 HA THR A 48 -0.189 -4.800 -13.292 1.00 0.00 H new ATOM 0 HB THR A 48 -1.509 -4.007 -10.757 1.00 0.00 H new ATOM 0 HG1 THR A 48 -2.849 -6.077 -11.042 1.00 0.00 H new ATOM 0 HG21 THR A 48 -3.532 -4.212 -12.145 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.286 -3.215 -12.934 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.552 -4.893 -13.465 1.00 0.00 H new ATOM 705 N SER A 49 0.887 -2.627 -12.837 1.00 0.00 N ATOM 706 CA SER A 49 1.646 -1.409 -12.638 1.00 0.00 C ATOM 707 C SER A 49 0.825 -0.377 -11.870 1.00 0.00 C ATOM 708 O SER A 49 -0.369 -0.218 -12.118 1.00 0.00 O ATOM 709 CB SER A 49 2.093 -0.843 -13.987 1.00 0.00 C ATOM 710 OG SER A 49 1.580 -1.617 -15.064 1.00 0.00 O ATOM 0 H SER A 49 0.575 -2.778 -13.796 1.00 0.00 H new ATOM 0 HA SER A 49 2.530 -1.645 -12.045 1.00 0.00 H new ATOM 0 HB2 SER A 49 1.753 0.188 -14.082 1.00 0.00 H new ATOM 0 HB3 SER A 49 3.182 -0.825 -14.034 1.00 0.00 H new ATOM 0 HG SER A 49 1.879 -1.233 -15.914 1.00 0.00 H new ATOM 716 N PRO A 50 1.451 0.343 -10.926 1.00 0.00 N ATOM 717 CA PRO A 50 0.749 1.330 -10.105 1.00 0.00 C ATOM 718 C PRO A 50 0.230 2.495 -10.934 1.00 0.00 C ATOM 719 O PRO A 50 -0.820 3.062 -10.636 1.00 0.00 O ATOM 720 CB PRO A 50 1.809 1.801 -9.107 1.00 0.00 C ATOM 721 CG PRO A 50 3.117 1.483 -9.751 1.00 0.00 C ATOM 722 CD PRO A 50 2.883 0.256 -10.587 1.00 0.00 C ATOM 0 HA PRO A 50 -0.133 0.907 -9.624 1.00 0.00 H new ATOM 0 HB2 PRO A 50 1.717 2.869 -8.908 1.00 0.00 H new ATOM 0 HB3 PRO A 50 1.705 1.289 -8.151 1.00 0.00 H new ATOM 0 HG2 PRO A 50 3.460 2.314 -10.367 1.00 0.00 H new ATOM 0 HG3 PRO A 50 3.887 1.302 -9.001 1.00 0.00 H new ATOM 0 HD2 PRO A 50 3.508 0.253 -11.480 1.00 0.00 H new ATOM 0 HD3 PRO A 50 3.111 -0.656 -10.035 1.00 0.00 H new ATOM 730 N ASP A 51 0.960 2.823 -11.990 1.00 0.00 N ATOM 731 CA ASP A 51 0.580 3.905 -12.889 1.00 0.00 C ATOM 732 C ASP A 51 -0.691 3.557 -13.648 1.00 0.00 C ATOM 733 O ASP A 51 -1.352 4.437 -14.184 1.00 0.00 O ATOM 734 CB ASP A 51 1.710 4.201 -13.879 1.00 0.00 C ATOM 735 CG ASP A 51 2.181 2.961 -14.619 1.00 0.00 C ATOM 736 OD1 ASP A 51 1.604 2.651 -15.683 1.00 0.00 O ATOM 737 OD2 ASP A 51 3.124 2.291 -14.143 1.00 0.00 O ATOM 0 H ASP A 51 1.827 2.351 -12.247 1.00 0.00 H new ATOM 0 HA ASP A 51 0.394 4.793 -12.285 1.00 0.00 H new ATOM 0 HB2 ASP A 51 1.370 4.943 -14.601 1.00 0.00 H new ATOM 0 HB3 ASP A 51 2.551 4.641 -13.343 1.00 0.00 H new ATOM 742 N ALA A 52 -1.029 2.275 -13.687 1.00 0.00 N ATOM 743 CA ALA A 52 -2.242 1.831 -14.363 1.00 0.00 C ATOM 744 C ALA A 52 -3.462 2.142 -13.510 1.00 0.00 C ATOM 745 O ALA A 52 -4.508 2.541 -14.014 1.00 0.00 O ATOM 746 CB ALA A 52 -2.174 0.342 -14.667 1.00 0.00 C ATOM 0 H ALA A 52 -0.483 1.526 -13.260 1.00 0.00 H new ATOM 0 HA ALA A 52 -2.327 2.369 -15.307 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -3.089 0.031 -15.171 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -1.318 0.141 -15.311 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.066 -0.215 -13.736 1.00 0.00 H new ATOM 752 N LEU A 53 -3.296 1.990 -12.206 1.00 0.00 N ATOM 753 CA LEU A 53 -4.390 2.153 -11.259 1.00 0.00 C ATOM 754 C LEU A 53 -4.704 3.628 -11.080 1.00 0.00 C ATOM 755 O LEU A 53 -5.855 4.064 -11.225 1.00 0.00 O ATOM 756 CB LEU A 53 -4.016 1.528 -9.916 1.00 0.00 C ATOM 757 CG LEU A 53 -3.821 0.014 -9.943 1.00 0.00 C ATOM 758 CD1 LEU A 53 -2.388 -0.346 -9.595 1.00 0.00 C ATOM 759 CD2 LEU A 53 -4.782 -0.662 -8.985 1.00 0.00 C ATOM 0 H LEU A 53 -2.403 1.751 -11.774 1.00 0.00 H new ATOM 0 HA LEU A 53 -5.275 1.648 -11.647 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -3.096 1.992 -9.560 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -4.795 1.766 -9.191 1.00 0.00 H new ATOM 0 HG LEU A 53 -4.030 -0.340 -10.952 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -2.269 -1.429 -9.619 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -1.712 0.110 -10.319 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -2.152 0.022 -8.597 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -4.629 -1.741 -9.017 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -4.602 -0.300 -7.973 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -5.807 -0.432 -9.275 1.00 0.00 H new ATOM 771 N THR A 54 -3.660 4.391 -10.785 1.00 0.00 N ATOM 772 CA THR A 54 -3.771 5.831 -10.641 1.00 0.00 C ATOM 773 C THR A 54 -4.381 6.446 -11.901 1.00 0.00 C ATOM 774 O THR A 54 -5.284 7.280 -11.826 1.00 0.00 O ATOM 775 CB THR A 54 -2.386 6.455 -10.381 1.00 0.00 C ATOM 776 OG1 THR A 54 -1.586 5.554 -9.608 1.00 0.00 O ATOM 777 CG2 THR A 54 -2.506 7.784 -9.651 1.00 0.00 C ATOM 0 H THR A 54 -2.718 4.028 -10.640 1.00 0.00 H new ATOM 0 HA THR A 54 -4.420 6.039 -9.791 1.00 0.00 H new ATOM 0 HB THR A 54 -1.912 6.637 -11.345 1.00 0.00 H new ATOM 0 HG1 THR A 54 -0.665 5.565 -9.943 1.00 0.00 H new ATOM 0 HG21 THR A 54 -1.512 8.198 -9.483 1.00 0.00 H new ATOM 0 HG22 THR A 54 -3.091 8.479 -10.254 1.00 0.00 H new ATOM 0 HG23 THR A 54 -3.001 7.629 -8.692 1.00 0.00 H new ATOM 785 N ALA A 55 -3.892 6.006 -13.057 1.00 0.00 N ATOM 786 CA ALA A 55 -4.387 6.484 -14.344 1.00 0.00 C ATOM 787 C ALA A 55 -5.817 6.032 -14.588 1.00 0.00 C ATOM 788 O ALA A 55 -6.604 6.753 -15.190 1.00 0.00 O ATOM 789 CB ALA A 55 -3.489 6.020 -15.479 1.00 0.00 C ATOM 0 H ALA A 55 -3.147 5.313 -13.128 1.00 0.00 H new ATOM 0 HA ALA A 55 -4.374 7.574 -14.314 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -3.880 6.390 -16.427 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -2.481 6.406 -15.327 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -3.461 4.931 -15.498 1.00 0.00 H new ATOM 795 N ALA A 56 -6.150 4.832 -14.127 1.00 0.00 N ATOM 796 CA ALA A 56 -7.504 4.317 -14.271 1.00 0.00 C ATOM 797 C ALA A 56 -8.487 5.206 -13.529 1.00 0.00 C ATOM 798 O ALA A 56 -9.550 5.535 -14.047 1.00 0.00 O ATOM 799 CB ALA A 56 -7.601 2.885 -13.767 1.00 0.00 C ATOM 0 H ALA A 56 -5.504 4.201 -13.653 1.00 0.00 H new ATOM 0 HA ALA A 56 -7.757 4.320 -15.331 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -8.623 2.526 -13.887 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -6.924 2.251 -14.340 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -7.325 2.851 -12.713 1.00 0.00 H new ATOM 805 N VAL A 57 -8.110 5.614 -12.325 1.00 0.00 N ATOM 806 CA VAL A 57 -8.950 6.491 -11.525 1.00 0.00 C ATOM 807 C VAL A 57 -8.922 7.910 -12.083 1.00 0.00 C ATOM 808 O VAL A 57 -9.954 8.578 -12.156 1.00 0.00 O ATOM 809 CB VAL A 57 -8.515 6.514 -10.045 1.00 0.00 C ATOM 810 CG1 VAL A 57 -9.483 7.345 -9.217 1.00 0.00 C ATOM 811 CG2 VAL A 57 -8.412 5.100 -9.491 1.00 0.00 C ATOM 0 H VAL A 57 -7.229 5.352 -11.882 1.00 0.00 H new ATOM 0 HA VAL A 57 -9.964 6.095 -11.575 1.00 0.00 H new ATOM 0 HB VAL A 57 -7.529 6.975 -9.986 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -9.160 7.350 -8.176 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -9.501 8.367 -9.596 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -10.482 6.915 -9.285 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -8.104 5.140 -8.446 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -9.382 4.609 -9.565 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -7.676 4.537 -10.065 1.00 0.00 H new ATOM 821 N ALA A 58 -7.740 8.360 -12.496 1.00 0.00 N ATOM 822 CA ALA A 58 -7.596 9.692 -13.072 1.00 0.00 C ATOM 823 C ALA A 58 -8.393 9.798 -14.370 1.00 0.00 C ATOM 824 O ALA A 58 -9.162 10.739 -14.575 1.00 0.00 O ATOM 825 CB ALA A 58 -6.128 10.012 -13.319 1.00 0.00 C ATOM 0 H ALA A 58 -6.873 7.825 -12.443 1.00 0.00 H new ATOM 0 HA ALA A 58 -7.990 10.420 -12.363 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -6.040 11.010 -13.749 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -5.584 9.974 -12.375 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -5.708 9.281 -14.010 1.00 0.00 H new ATOM 831 N GLY A 59 -8.220 8.804 -15.233 1.00 0.00 N ATOM 832 CA GLY A 59 -8.918 8.776 -16.502 1.00 0.00 C ATOM 833 C GLY A 59 -10.393 8.476 -16.345 1.00 0.00 C ATOM 834 O GLY A 59 -11.176 8.685 -17.270 1.00 0.00 O ATOM 0 H GLY A 59 -7.601 8.009 -15.073 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -8.797 9.738 -17.001 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -8.464 8.023 -17.146 1.00 0.00 H new ATOM 838 N LEU A 60 -10.779 7.983 -15.171 1.00 0.00 N ATOM 839 CA LEU A 60 -12.189 7.734 -14.869 1.00 0.00 C ATOM 840 C LEU A 60 -12.938 9.040 -14.610 1.00 0.00 C ATOM 841 O LEU A 60 -14.116 9.034 -14.253 1.00 0.00 O ATOM 842 CB LEU A 60 -12.317 6.829 -13.646 1.00 0.00 C ATOM 843 CG LEU A 60 -13.053 5.506 -13.873 1.00 0.00 C ATOM 844 CD1 LEU A 60 -12.620 4.860 -15.182 1.00 0.00 C ATOM 845 CD2 LEU A 60 -12.808 4.563 -12.705 1.00 0.00 C ATOM 0 H LEU A 60 -10.138 7.748 -14.413 1.00 0.00 H new ATOM 0 HA LEU A 60 -12.631 7.243 -15.736 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -11.316 6.608 -13.274 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -12.834 7.381 -12.861 1.00 0.00 H new ATOM 0 HG LEU A 60 -14.121 5.714 -13.938 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -13.157 3.922 -15.320 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -12.844 5.532 -16.011 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -11.548 4.664 -15.154 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -13.336 3.625 -12.877 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -11.740 4.366 -12.614 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -13.172 5.021 -11.785 1.00 0.00 H new ATOM 857 N GLY A 61 -12.251 10.160 -14.784 1.00 0.00 N ATOM 858 CA GLY A 61 -12.864 11.448 -14.544 1.00 0.00 C ATOM 859 C GLY A 61 -12.771 11.831 -13.090 1.00 0.00 C ATOM 860 O GLY A 61 -13.584 12.605 -12.582 1.00 0.00 O ATOM 0 H GLY A 61 -11.278 10.198 -15.088 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -12.375 12.207 -15.155 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -13.910 11.419 -14.849 1.00 0.00 H new ATOM 864 N TYR A 62 -11.788 11.260 -12.418 1.00 0.00 N ATOM 865 CA TYR A 62 -11.532 11.545 -11.019 1.00 0.00 C ATOM 866 C TYR A 62 -10.048 11.816 -10.831 1.00 0.00 C ATOM 867 O TYR A 62 -9.343 12.132 -11.789 1.00 0.00 O ATOM 868 CB TYR A 62 -11.965 10.362 -10.143 1.00 0.00 C ATOM 869 CG TYR A 62 -13.463 10.202 -10.024 1.00 0.00 C ATOM 870 CD1 TYR A 62 -14.203 11.026 -9.186 1.00 0.00 C ATOM 871 CD2 TYR A 62 -14.136 9.224 -10.744 1.00 0.00 C ATOM 872 CE1 TYR A 62 -15.570 10.884 -9.074 1.00 0.00 C ATOM 873 CE2 TYR A 62 -15.504 9.076 -10.636 1.00 0.00 C ATOM 874 CZ TYR A 62 -16.217 9.908 -9.813 1.00 0.00 C ATOM 875 OH TYR A 62 -17.579 9.759 -9.685 1.00 0.00 O ATOM 0 H TYR A 62 -11.144 10.584 -12.828 1.00 0.00 H new ATOM 0 HA TYR A 62 -12.107 12.421 -10.719 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -11.543 9.445 -10.554 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -11.543 10.488 -9.146 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -13.700 11.790 -8.613 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -13.580 8.569 -11.399 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -16.132 11.529 -8.415 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -16.011 8.306 -11.199 1.00 0.00 H new ATOM 0 HH TYR A 62 -17.885 9.034 -10.269 1.00 0.00 H new ATOM 885 N LYS A 63 -9.575 11.695 -9.610 1.00 0.00 N ATOM 886 CA LYS A 63 -8.161 11.834 -9.335 1.00 0.00 C ATOM 887 C LYS A 63 -7.748 10.813 -8.291 1.00 0.00 C ATOM 888 O LYS A 63 -8.571 10.376 -7.488 1.00 0.00 O ATOM 889 CB LYS A 63 -7.840 13.251 -8.852 1.00 0.00 C ATOM 890 CG LYS A 63 -6.420 13.696 -9.165 1.00 0.00 C ATOM 891 CD LYS A 63 -6.296 15.210 -9.160 1.00 0.00 C ATOM 892 CE LYS A 63 -6.839 15.817 -10.443 1.00 0.00 C ATOM 893 NZ LYS A 63 -5.914 16.827 -11.015 1.00 0.00 N ATOM 0 H LYS A 63 -10.150 11.500 -8.790 1.00 0.00 H new ATOM 0 HA LYS A 63 -7.602 11.657 -10.254 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -8.540 13.949 -9.311 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -7.999 13.303 -7.775 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -5.735 13.272 -8.431 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -6.123 13.309 -10.140 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -6.837 15.618 -8.306 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -5.250 15.490 -9.038 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -7.010 15.027 -11.174 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -7.805 16.281 -10.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -6.322 17.216 -11.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -5.770 17.595 -10.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -5.000 16.379 -11.229 1.00 0.00 H new ATOM 907 N ALA A 64 -6.490 10.419 -8.315 1.00 0.00 N ATOM 908 CA ALA A 64 -5.966 9.502 -7.320 1.00 0.00 C ATOM 909 C ALA A 64 -4.477 9.726 -7.120 1.00 0.00 C ATOM 910 O ALA A 64 -3.797 10.239 -8.007 1.00 0.00 O ATOM 911 CB ALA A 64 -6.230 8.056 -7.723 1.00 0.00 C ATOM 0 H ALA A 64 -5.810 10.720 -9.013 1.00 0.00 H new ATOM 0 HA ALA A 64 -6.479 9.697 -6.378 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -5.828 7.387 -6.962 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -7.304 7.895 -7.817 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -5.747 7.851 -8.678 1.00 0.00 H new ATOM 917 N THR A 65 -3.984 9.367 -5.946 1.00 0.00 N ATOM 918 CA THR A 65 -2.562 9.441 -5.653 1.00 0.00 C ATOM 919 C THR A 65 -2.133 8.222 -4.844 1.00 0.00 C ATOM 920 O THR A 65 -2.728 7.920 -3.809 1.00 0.00 O ATOM 921 CB THR A 65 -2.218 10.725 -4.876 1.00 0.00 C ATOM 922 OG1 THR A 65 -3.416 11.473 -4.606 1.00 0.00 O ATOM 923 CG2 THR A 65 -1.242 11.583 -5.666 1.00 0.00 C ATOM 0 H THR A 65 -4.553 9.019 -5.175 1.00 0.00 H new ATOM 0 HA THR A 65 -2.024 9.460 -6.601 1.00 0.00 H new ATOM 0 HB THR A 65 -1.750 10.443 -3.933 1.00 0.00 H new ATOM 0 HG1 THR A 65 -3.203 12.429 -4.567 1.00 0.00 H new ATOM 0 HG21 THR A 65 -1.011 12.486 -5.101 1.00 0.00 H new ATOM 0 HG22 THR A 65 -0.325 11.021 -5.843 1.00 0.00 H new ATOM 0 HG23 THR A 65 -1.690 11.858 -6.621 1.00 0.00 H new ATOM 931 N LEU A 66 -1.118 7.515 -5.323 1.00 0.00 N ATOM 932 CA LEU A 66 -0.675 6.284 -4.681 1.00 0.00 C ATOM 933 C LEU A 66 0.048 6.569 -3.367 1.00 0.00 C ATOM 934 O LEU A 66 1.225 6.928 -3.349 1.00 0.00 O ATOM 935 CB LEU A 66 0.224 5.474 -5.625 1.00 0.00 C ATOM 936 CG LEU A 66 1.395 6.242 -6.244 1.00 0.00 C ATOM 937 CD1 LEU A 66 2.641 5.371 -6.285 1.00 0.00 C ATOM 938 CD2 LEU A 66 1.038 6.722 -7.640 1.00 0.00 C ATOM 0 H LEU A 66 -0.586 7.773 -6.154 1.00 0.00 H new ATOM 0 HA LEU A 66 -1.562 5.693 -4.452 1.00 0.00 H new ATOM 0 HB2 LEU A 66 0.622 4.621 -5.076 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -0.392 5.075 -6.431 1.00 0.00 H new ATOM 0 HG LEU A 66 1.602 7.113 -5.622 1.00 0.00 H new ATOM 0 HD11 LEU A 66 3.463 5.933 -6.728 1.00 0.00 H new ATOM 0 HD12 LEU A 66 2.910 5.073 -5.272 1.00 0.00 H new ATOM 0 HD13 LEU A 66 2.444 4.482 -6.885 1.00 0.00 H new ATOM 0 HD21 LEU A 66 1.882 7.266 -8.065 1.00 0.00 H new ATOM 0 HD22 LEU A 66 0.804 5.864 -8.271 1.00 0.00 H new ATOM 0 HD23 LEU A 66 0.171 7.381 -7.588 1.00 0.00 H new ATOM 950 N ALA A 67 -0.674 6.425 -2.272 1.00 0.00 N ATOM 951 CA ALA A 67 -0.102 6.582 -0.948 1.00 0.00 C ATOM 952 C ALA A 67 0.290 5.219 -0.396 1.00 0.00 C ATOM 953 O ALA A 67 -0.360 4.695 0.506 1.00 0.00 O ATOM 954 CB ALA A 67 -1.089 7.277 -0.022 1.00 0.00 C ATOM 0 H ALA A 67 -1.668 6.197 -2.274 1.00 0.00 H new ATOM 0 HA ALA A 67 0.791 7.204 -1.015 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -0.644 7.387 0.967 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -1.332 8.261 -0.422 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -1.999 6.681 0.053 1.00 0.00 H new ATOM 960 N ASP A 68 1.345 4.647 -0.975 1.00 0.00 N ATOM 961 CA ASP A 68 1.829 3.319 -0.595 1.00 0.00 C ATOM 962 C ASP A 68 2.194 3.269 0.886 1.00 0.00 C ATOM 963 O ASP A 68 3.300 3.659 1.278 1.00 0.00 O ATOM 964 CB ASP A 68 3.044 2.951 -1.442 1.00 0.00 C ATOM 965 CG ASP A 68 3.336 1.464 -1.455 1.00 0.00 C ATOM 966 OD1 ASP A 68 2.501 0.692 -0.933 1.00 0.00 O ATOM 967 OD2 ASP A 68 4.390 1.061 -1.983 1.00 0.00 O ATOM 0 H ASP A 68 1.887 5.088 -1.718 1.00 0.00 H new ATOM 0 HA ASP A 68 1.029 2.600 -0.772 1.00 0.00 H new ATOM 0 HB2 ASP A 68 2.882 3.292 -2.465 1.00 0.00 H new ATOM 0 HB3 ASP A 68 3.917 3.483 -1.063 1.00 0.00 H new ATOM 972 N ALA A 69 1.253 2.797 1.694 1.00 0.00 N ATOM 973 CA ALA A 69 1.405 2.744 3.138 1.00 0.00 C ATOM 974 C ALA A 69 0.226 2.000 3.752 1.00 0.00 C ATOM 975 O ALA A 69 0.056 2.057 4.988 1.00 0.00 O ATOM 976 CB ALA A 69 1.490 4.152 3.713 1.00 0.00 C ATOM 977 OXT ALA A 69 -0.545 1.379 2.987 1.00 0.00 O ATOM 0 H ALA A 69 0.358 2.438 1.361 1.00 0.00 H new ATOM 0 HA ALA A 69 2.327 2.214 3.377 1.00 0.00 H new ATOM 0 HB1 ALA A 69 1.604 4.097 4.796 1.00 0.00 H new ATOM 0 HB2 ALA A 69 2.348 4.669 3.284 1.00 0.00 H new ATOM 0 HB3 ALA A 69 0.579 4.699 3.471 1.00 0.00 H new TER 983 ALA A 69 HETATM 984 HG HG A 70 -19.471 10.565 -3.040 1.00 0.00 HG2+