USER MOD reduce.3.24.130724 H: found=0, std=0, add=267, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 264 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 NoAdj-H: A 28 HIS HE2 : A 28 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 32 HIS HE2 : A 32 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -105:sc= 0.0283 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 50:sc= 0.656 USER MOD Single : A 6 SER OG : rot -52:sc= 0.467 USER MOD Single : A 8 LYS NZ :NH3+ -149:sc= -0.331 (180deg=-1.45!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= -3.12! C(o=-3.1!,f=-3.4!) USER MOD Single : A 14 MET CE :methyl -161:sc=-0.00896 (180deg=-0.316) USER MOD Single : A 17 LYS NZ :NH3+ 159:sc= -0.0734 (180deg=-0.421) USER MOD Single : A 18 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.152) USER MOD Single : A 20 LYS NZ :NH3+ 139:sc= -1.02 (180deg=-2.59!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.00521 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 19:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.097 -13.351 -22.439 1.00 0.00 N ATOM 2 CA GLY A 1 -10.730 -14.487 -21.795 1.00 0.00 C ATOM 3 C GLY A 1 -10.910 -14.282 -20.304 1.00 0.00 C ATOM 4 O GLY A 1 -10.107 -13.603 -19.663 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.809 -12.813 -22.972 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.668 -12.737 -21.717 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.359 -13.688 -23.090 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.702 -14.666 -22.254 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.128 -15.380 -21.966 1.00 0.00 H new ATOM 8 N SER A 2 -11.966 -14.870 -19.750 1.00 0.00 N ATOM 9 CA SER A 2 -12.251 -14.744 -18.326 1.00 0.00 C ATOM 10 C SER A 2 -12.019 -16.069 -17.606 1.00 0.00 C ATOM 11 O SER A 2 -12.428 -17.127 -18.084 1.00 0.00 O ATOM 12 CB SER A 2 -13.693 -14.280 -18.112 1.00 0.00 C ATOM 13 OG SER A 2 -13.945 -13.066 -18.798 1.00 0.00 O ATOM 0 H SER A 2 -12.638 -15.438 -20.266 1.00 0.00 H new ATOM 0 HA SER A 2 -11.572 -14.000 -17.909 1.00 0.00 H new ATOM 0 HB2 SER A 2 -14.382 -15.049 -18.462 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.881 -14.145 -17.047 1.00 0.00 H new ATOM 0 HG SER A 2 -14.874 -12.792 -18.647 1.00 0.00 H new ATOM 19 N SER A 3 -11.360 -16.002 -16.454 1.00 0.00 N ATOM 20 CA SER A 3 -11.069 -17.196 -15.669 1.00 0.00 C ATOM 21 C SER A 3 -11.730 -17.118 -14.296 1.00 0.00 C ATOM 22 O SER A 3 -11.189 -16.518 -13.368 1.00 0.00 O ATOM 23 CB SER A 3 -9.558 -17.373 -15.511 1.00 0.00 C ATOM 24 OG SER A 3 -9.242 -18.681 -15.068 1.00 0.00 O ATOM 0 H SER A 3 -11.017 -15.133 -16.043 1.00 0.00 H new ATOM 0 HA SER A 3 -11.475 -18.057 -16.200 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.064 -17.179 -16.463 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.175 -16.642 -14.799 1.00 0.00 H new ATOM 0 HG SER A 3 -8.270 -18.769 -14.976 1.00 0.00 H new ATOM 30 N GLY A 4 -12.905 -17.729 -14.175 1.00 0.00 N ATOM 31 CA GLY A 4 -13.621 -17.717 -12.913 1.00 0.00 C ATOM 32 C GLY A 4 -13.627 -16.347 -12.263 1.00 0.00 C ATOM 33 O GLY A 4 -12.851 -16.085 -11.345 1.00 0.00 O ATOM 0 H GLY A 4 -13.373 -18.232 -14.929 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.648 -18.042 -13.078 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.165 -18.436 -12.233 1.00 0.00 H new ATOM 37 N SER A 5 -14.505 -15.471 -12.741 1.00 0.00 N ATOM 38 CA SER A 5 -14.606 -14.119 -12.205 1.00 0.00 C ATOM 39 C SER A 5 -15.070 -14.145 -10.752 1.00 0.00 C ATOM 40 O SER A 5 -16.265 -14.052 -10.469 1.00 0.00 O ATOM 41 CB SER A 5 -15.572 -13.284 -13.047 1.00 0.00 C ATOM 42 OG SER A 5 -16.853 -13.889 -13.103 1.00 0.00 O ATOM 0 H SER A 5 -15.157 -15.674 -13.499 1.00 0.00 H new ATOM 0 HA SER A 5 -13.616 -13.664 -12.244 1.00 0.00 H new ATOM 0 HB2 SER A 5 -15.657 -12.283 -12.623 1.00 0.00 H new ATOM 0 HB3 SER A 5 -15.175 -13.170 -14.056 1.00 0.00 H new ATOM 0 HG SER A 5 -17.149 -14.114 -12.196 1.00 0.00 H new ATOM 48 N SER A 6 -14.117 -14.271 -9.834 1.00 0.00 N ATOM 49 CA SER A 6 -14.427 -14.312 -8.410 1.00 0.00 C ATOM 50 C SER A 6 -14.306 -12.925 -7.787 1.00 0.00 C ATOM 51 O SER A 6 -13.763 -12.768 -6.694 1.00 0.00 O ATOM 52 CB SER A 6 -13.495 -15.290 -7.692 1.00 0.00 C ATOM 53 OG SER A 6 -13.889 -15.473 -6.343 1.00 0.00 O ATOM 0 H SER A 6 -13.123 -14.346 -10.051 1.00 0.00 H new ATOM 0 HA SER A 6 -15.456 -14.653 -8.297 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.501 -16.249 -8.209 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.472 -14.915 -7.728 1.00 0.00 H new ATOM 0 HG SER A 6 -13.989 -14.600 -5.910 1.00 0.00 H new ATOM 59 N GLY A 7 -14.818 -11.920 -8.491 1.00 0.00 N ATOM 60 CA GLY A 7 -14.758 -10.558 -7.992 1.00 0.00 C ATOM 61 C GLY A 7 -13.407 -9.913 -8.230 1.00 0.00 C ATOM 62 O GLY A 7 -12.800 -10.095 -9.286 1.00 0.00 O ATOM 0 H GLY A 7 -15.273 -12.024 -9.398 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -15.532 -9.962 -8.476 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -14.975 -10.556 -6.924 1.00 0.00 H new ATOM 66 N LYS A 8 -12.934 -9.155 -7.247 1.00 0.00 N ATOM 67 CA LYS A 8 -11.646 -8.479 -7.353 1.00 0.00 C ATOM 68 C LYS A 8 -11.192 -7.956 -5.994 1.00 0.00 C ATOM 69 O LYS A 8 -11.833 -7.084 -5.407 1.00 0.00 O ATOM 70 CB LYS A 8 -11.734 -7.323 -8.352 1.00 0.00 C ATOM 71 CG LYS A 8 -10.380 -6.802 -8.800 1.00 0.00 C ATOM 72 CD LYS A 8 -9.894 -7.514 -10.051 1.00 0.00 C ATOM 73 CE LYS A 8 -9.060 -8.739 -9.707 1.00 0.00 C ATOM 74 NZ LYS A 8 -7.961 -8.413 -8.756 1.00 0.00 N ATOM 0 H LYS A 8 -13.424 -8.993 -6.367 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.913 -9.203 -7.708 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -12.295 -7.652 -9.227 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -12.297 -6.506 -7.901 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -10.447 -5.731 -8.993 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -9.654 -6.937 -7.998 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -10.750 -7.813 -10.656 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.301 -6.827 -10.655 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.702 -9.505 -9.271 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.638 -9.159 -10.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.151 -9.040 -8.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.669 -7.424 -8.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -8.295 -8.547 -7.780 1.00 0.00 H new ATOM 88 N THR A 9 -10.082 -8.494 -5.498 1.00 0.00 N ATOM 89 CA THR A 9 -9.542 -8.082 -4.209 1.00 0.00 C ATOM 90 C THR A 9 -8.255 -7.285 -4.381 1.00 0.00 C ATOM 91 O THR A 9 -7.245 -7.810 -4.852 1.00 0.00 O ATOM 92 CB THR A 9 -9.264 -9.296 -3.302 1.00 0.00 C ATOM 93 OG1 THR A 9 -10.398 -10.171 -3.293 1.00 0.00 O ATOM 94 CG2 THR A 9 -8.949 -8.850 -1.883 1.00 0.00 C ATOM 0 H THR A 9 -9.539 -9.217 -5.971 1.00 0.00 H new ATOM 0 HA THR A 9 -10.296 -7.451 -3.738 1.00 0.00 H new ATOM 0 HB THR A 9 -8.399 -9.828 -3.699 1.00 0.00 H new ATOM 0 HG1 THR A 9 -10.213 -10.941 -2.716 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.756 -9.724 -1.261 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.068 -8.209 -1.890 1.00 0.00 H new ATOM 0 HG23 THR A 9 -9.797 -8.297 -1.479 1.00 0.00 H new ATOM 102 N HIS A 10 -8.296 -6.013 -3.997 1.00 0.00 N ATOM 103 CA HIS A 10 -7.130 -5.143 -4.108 1.00 0.00 C ATOM 104 C HIS A 10 -5.907 -5.789 -3.465 1.00 0.00 C ATOM 105 O HIS A 10 -5.725 -5.724 -2.248 1.00 0.00 O ATOM 106 CB HIS A 10 -7.412 -3.791 -3.451 1.00 0.00 C ATOM 107 CG HIS A 10 -8.448 -2.981 -4.168 1.00 0.00 C ATOM 108 ND1 HIS A 10 -8.164 -2.201 -5.269 1.00 0.00 N ATOM 109 CD2 HIS A 10 -9.774 -2.835 -3.937 1.00 0.00 C ATOM 110 CE1 HIS A 10 -9.270 -1.609 -5.683 1.00 0.00 C ATOM 111 NE2 HIS A 10 -10.261 -1.977 -4.892 1.00 0.00 N ATOM 0 H HIS A 10 -9.123 -5.562 -3.606 1.00 0.00 H new ATOM 0 HA HIS A 10 -6.922 -4.988 -5.167 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -7.738 -3.956 -2.424 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.485 -3.219 -3.403 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -10.343 -3.306 -3.149 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -9.350 -0.938 -6.525 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -11.231 -1.673 -4.977 1.00 0.00 H new ATOM 119 N LEU A 11 -5.071 -6.412 -4.288 1.00 0.00 N ATOM 120 CA LEU A 11 -3.865 -7.071 -3.800 1.00 0.00 C ATOM 121 C LEU A 11 -2.625 -6.239 -4.113 1.00 0.00 C ATOM 122 O LEU A 11 -2.462 -5.746 -5.229 1.00 0.00 O ATOM 123 CB LEU A 11 -3.731 -8.462 -4.423 1.00 0.00 C ATOM 124 CG LEU A 11 -2.373 -9.143 -4.258 1.00 0.00 C ATOM 125 CD1 LEU A 11 -2.114 -9.472 -2.796 1.00 0.00 C ATOM 126 CD2 LEU A 11 -2.301 -10.402 -5.111 1.00 0.00 C ATOM 0 H LEU A 11 -5.206 -6.475 -5.297 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.949 -7.172 -2.718 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.494 -9.108 -3.988 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.949 -8.384 -5.488 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.599 -8.454 -4.596 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.142 -9.956 -2.699 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.122 -8.553 -2.209 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.892 -10.142 -2.431 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.327 -10.874 -4.981 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.084 -11.095 -4.804 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.440 -10.139 -6.160 1.00 0.00 H new ATOM 138 N CYS A 12 -1.753 -6.090 -3.122 1.00 0.00 N ATOM 139 CA CYS A 12 -0.527 -5.320 -3.292 1.00 0.00 C ATOM 140 C CYS A 12 0.655 -6.238 -3.591 1.00 0.00 C ATOM 141 O CYS A 12 1.210 -6.867 -2.689 1.00 0.00 O ATOM 142 CB CYS A 12 -0.240 -4.495 -2.036 1.00 0.00 C ATOM 143 SG CYS A 12 0.979 -3.164 -2.283 1.00 0.00 S ATOM 0 H CYS A 12 -1.873 -6.492 -2.192 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.665 -4.647 -4.138 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.173 -4.057 -1.681 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.119 -5.161 -1.251 1.00 0.00 H new ATOM 148 N ASP A 13 1.034 -6.310 -4.862 1.00 0.00 N ATOM 149 CA ASP A 13 2.150 -7.150 -5.281 1.00 0.00 C ATOM 150 C ASP A 13 3.465 -6.633 -4.705 1.00 0.00 C ATOM 151 O ASP A 13 4.461 -7.354 -4.664 1.00 0.00 O ATOM 152 CB ASP A 13 2.233 -7.202 -6.807 1.00 0.00 C ATOM 153 CG ASP A 13 3.435 -7.985 -7.296 1.00 0.00 C ATOM 154 OD1 ASP A 13 3.529 -9.188 -6.976 1.00 0.00 O ATOM 155 OD2 ASP A 13 4.283 -7.394 -7.998 1.00 0.00 O ATOM 0 H ASP A 13 0.585 -5.797 -5.620 1.00 0.00 H new ATOM 0 HA ASP A 13 1.978 -8.157 -4.900 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.323 -7.654 -7.202 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.280 -6.186 -7.200 1.00 0.00 H new ATOM 160 N MET A 14 3.459 -5.380 -4.263 1.00 0.00 N ATOM 161 CA MET A 14 4.652 -4.767 -3.689 1.00 0.00 C ATOM 162 C MET A 14 5.074 -5.490 -2.414 1.00 0.00 C ATOM 163 O MET A 14 6.246 -5.825 -2.238 1.00 0.00 O ATOM 164 CB MET A 14 4.398 -3.288 -3.391 1.00 0.00 C ATOM 165 CG MET A 14 4.144 -2.453 -4.635 1.00 0.00 C ATOM 166 SD MET A 14 3.784 -0.728 -4.252 1.00 0.00 S ATOM 167 CE MET A 14 2.234 -0.504 -5.121 1.00 0.00 C ATOM 0 H MET A 14 2.642 -4.769 -4.291 1.00 0.00 H new ATOM 0 HA MET A 14 5.459 -4.850 -4.417 1.00 0.00 H new ATOM 0 HB2 MET A 14 3.540 -3.202 -2.724 1.00 0.00 H new ATOM 0 HB3 MET A 14 5.257 -2.880 -2.859 1.00 0.00 H new ATOM 0 HG2 MET A 14 5.017 -2.502 -5.285 1.00 0.00 H new ATOM 0 HG3 MET A 14 3.309 -2.880 -5.190 1.00 0.00 H new ATOM 0 HE1 MET A 14 2.051 0.560 -5.270 1.00 0.00 H new ATOM 0 HE2 MET A 14 2.284 -1.003 -6.089 1.00 0.00 H new ATOM 0 HE3 MET A 14 1.422 -0.933 -4.534 1.00 0.00 H new ATOM 177 N CYS A 15 4.114 -5.726 -1.527 1.00 0.00 N ATOM 178 CA CYS A 15 4.386 -6.407 -0.267 1.00 0.00 C ATOM 179 C CYS A 15 3.588 -7.704 -0.167 1.00 0.00 C ATOM 180 O CYS A 15 4.093 -8.721 0.307 1.00 0.00 O ATOM 181 CB CYS A 15 4.048 -5.495 0.914 1.00 0.00 C ATOM 182 SG CYS A 15 2.305 -4.968 0.971 1.00 0.00 S ATOM 0 H CYS A 15 3.139 -5.455 -1.658 1.00 0.00 H new ATOM 0 HA CYS A 15 5.448 -6.651 -0.236 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.290 -6.014 1.841 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.683 -4.610 0.869 1.00 0.00 H new ATOM 187 N GLY A 16 2.338 -7.660 -0.617 1.00 0.00 N ATOM 188 CA GLY A 16 1.490 -8.837 -0.570 1.00 0.00 C ATOM 189 C GLY A 16 0.292 -8.652 0.341 1.00 0.00 C ATOM 190 O GLY A 16 -0.224 -9.618 0.904 1.00 0.00 O ATOM 0 H GLY A 16 1.897 -6.830 -1.013 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.144 -9.073 -1.577 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.076 -9.690 -0.226 1.00 0.00 H new ATOM 194 N LYS A 17 -0.151 -7.408 0.489 1.00 0.00 N ATOM 195 CA LYS A 17 -1.295 -7.099 1.338 1.00 0.00 C ATOM 196 C LYS A 17 -2.593 -7.141 0.539 1.00 0.00 C ATOM 197 O LYS A 17 -2.643 -6.696 -0.608 1.00 0.00 O ATOM 198 CB LYS A 17 -1.122 -5.719 1.978 1.00 0.00 C ATOM 199 CG LYS A 17 -0.255 -5.731 3.225 1.00 0.00 C ATOM 200 CD LYS A 17 -0.487 -4.495 4.078 1.00 0.00 C ATOM 201 CE LYS A 17 -1.796 -4.587 4.848 1.00 0.00 C ATOM 202 NZ LYS A 17 -1.773 -5.689 5.850 1.00 0.00 N ATOM 0 H LYS A 17 0.265 -6.597 0.031 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.348 -7.854 2.123 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.682 -5.041 1.246 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.104 -5.320 2.232 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.471 -6.624 3.811 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.795 -5.784 2.938 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.340 -4.374 4.777 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.499 -3.610 3.442 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.988 -3.640 5.353 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.618 -4.748 4.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.495 -5.512 6.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.973 -6.593 5.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.835 -5.732 6.297 1.00 0.00 H new ATOM 216 N LYS A 18 -3.642 -7.678 1.152 1.00 0.00 N ATOM 217 CA LYS A 18 -4.943 -7.777 0.500 1.00 0.00 C ATOM 218 C LYS A 18 -5.932 -6.786 1.105 1.00 0.00 C ATOM 219 O LYS A 18 -6.036 -6.664 2.326 1.00 0.00 O ATOM 220 CB LYS A 18 -5.491 -9.200 0.622 1.00 0.00 C ATOM 221 CG LYS A 18 -5.112 -10.101 -0.541 1.00 0.00 C ATOM 222 CD LYS A 18 -5.288 -11.569 -0.190 1.00 0.00 C ATOM 223 CE LYS A 18 -4.777 -12.472 -1.302 1.00 0.00 C ATOM 224 NZ LYS A 18 -3.309 -12.702 -1.199 1.00 0.00 N ATOM 0 H LYS A 18 -3.617 -8.052 2.101 1.00 0.00 H new ATOM 0 HA LYS A 18 -4.812 -7.534 -0.555 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.125 -9.643 1.548 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.578 -9.156 0.698 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.727 -9.857 -1.407 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.076 -9.915 -0.824 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.754 -11.790 0.734 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.342 -11.777 -0.006 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.298 -13.428 -1.262 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.008 -12.024 -2.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.959 -13.115 -2.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.827 -11.797 -1.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.114 -13.355 -0.413 1.00 0.00 H new ATOM 238 N PHE A 19 -6.657 -6.081 0.243 1.00 0.00 N ATOM 239 CA PHE A 19 -7.639 -5.100 0.693 1.00 0.00 C ATOM 240 C PHE A 19 -8.952 -5.258 -0.066 1.00 0.00 C ATOM 241 O PHE A 19 -8.968 -5.686 -1.221 1.00 0.00 O ATOM 242 CB PHE A 19 -7.096 -3.682 0.508 1.00 0.00 C ATOM 243 CG PHE A 19 -5.757 -3.463 1.152 1.00 0.00 C ATOM 244 CD1 PHE A 19 -5.667 -3.064 2.476 1.00 0.00 C ATOM 245 CD2 PHE A 19 -4.588 -3.657 0.434 1.00 0.00 C ATOM 246 CE1 PHE A 19 -4.436 -2.861 3.071 1.00 0.00 C ATOM 247 CE2 PHE A 19 -3.354 -3.457 1.024 1.00 0.00 C ATOM 248 CZ PHE A 19 -3.278 -3.059 2.344 1.00 0.00 C ATOM 0 H PHE A 19 -6.584 -6.170 -0.770 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.830 -5.273 1.752 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -7.017 -3.468 -0.558 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.810 -2.971 0.923 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -6.569 -2.910 3.050 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.642 -3.968 -0.599 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.379 -2.548 4.103 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.450 -3.612 0.453 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.315 -2.903 2.807 1.00 0.00 H new ATOM 258 N LYS A 20 -10.054 -4.909 0.590 1.00 0.00 N ATOM 259 CA LYS A 20 -11.374 -5.010 -0.022 1.00 0.00 C ATOM 260 C LYS A 20 -11.763 -3.698 -0.696 1.00 0.00 C ATOM 261 O LYS A 20 -12.395 -3.696 -1.752 1.00 0.00 O ATOM 262 CB LYS A 20 -12.419 -5.384 1.032 1.00 0.00 C ATOM 263 CG LYS A 20 -13.851 -5.227 0.550 1.00 0.00 C ATOM 264 CD LYS A 20 -14.807 -6.093 1.353 1.00 0.00 C ATOM 265 CE LYS A 20 -14.832 -7.523 0.836 1.00 0.00 C ATOM 266 NZ LYS A 20 -13.685 -8.320 1.353 1.00 0.00 N ATOM 0 H LYS A 20 -10.059 -4.554 1.546 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.337 -5.791 -0.782 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -12.259 -6.417 1.340 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.271 -4.762 1.915 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.150 -4.182 0.630 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -13.913 -5.496 -0.504 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -14.509 -6.089 2.402 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -15.810 -5.670 1.305 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -15.767 -7.999 1.130 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -14.807 -7.516 -0.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -14.012 -9.274 1.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -12.952 -8.389 0.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.290 -7.854 2.194 1.00 0.00 H new ATOM 280 N SER A 21 -11.379 -2.584 -0.080 1.00 0.00 N ATOM 281 CA SER A 21 -11.690 -1.266 -0.620 1.00 0.00 C ATOM 282 C SER A 21 -10.468 -0.655 -1.298 1.00 0.00 C ATOM 283 O SER A 21 -9.369 -1.207 -1.239 1.00 0.00 O ATOM 284 CB SER A 21 -12.187 -0.340 0.493 1.00 0.00 C ATOM 285 OG SER A 21 -13.279 -0.917 1.187 1.00 0.00 O ATOM 0 H SER A 21 -10.852 -2.568 0.793 1.00 0.00 H new ATOM 0 HA SER A 21 -12.477 -1.382 -1.365 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.375 -0.137 1.191 1.00 0.00 H new ATOM 0 HB3 SER A 21 -12.488 0.617 0.067 1.00 0.00 H new ATOM 0 HG SER A 21 -13.577 -0.307 1.894 1.00 0.00 H new ATOM 291 N LYS A 22 -10.667 0.490 -1.942 1.00 0.00 N ATOM 292 CA LYS A 22 -9.583 1.180 -2.631 1.00 0.00 C ATOM 293 C LYS A 22 -8.812 2.078 -1.670 1.00 0.00 C ATOM 294 O LYS A 22 -7.605 1.921 -1.492 1.00 0.00 O ATOM 295 CB LYS A 22 -10.136 2.011 -3.791 1.00 0.00 C ATOM 296 CG LYS A 22 -11.001 1.215 -4.753 1.00 0.00 C ATOM 297 CD LYS A 22 -11.304 2.005 -6.015 1.00 0.00 C ATOM 298 CE LYS A 22 -11.816 1.103 -7.127 1.00 0.00 C ATOM 299 NZ LYS A 22 -11.842 1.803 -8.441 1.00 0.00 N ATOM 0 H LYS A 22 -11.570 0.960 -2.001 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.899 0.428 -3.025 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.722 2.837 -3.388 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -9.304 2.449 -4.342 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.494 0.287 -5.017 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -11.934 0.940 -4.262 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -12.047 2.772 -5.796 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -10.403 2.520 -6.348 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -11.182 0.219 -7.199 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -12.819 0.756 -6.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -12.197 1.155 -9.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -12.467 2.632 -8.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.880 2.112 -8.689 1.00 0.00 H new ATOM 313 N GLY A 23 -9.518 3.020 -1.052 1.00 0.00 N ATOM 314 CA GLY A 23 -8.882 3.929 -0.115 1.00 0.00 C ATOM 315 C GLY A 23 -7.841 3.240 0.745 1.00 0.00 C ATOM 316 O GLY A 23 -6.675 3.635 0.758 1.00 0.00 O ATOM 0 H GLY A 23 -10.518 3.170 -1.183 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.412 4.744 -0.666 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.642 4.375 0.527 1.00 0.00 H new ATOM 320 N THR A 24 -8.263 2.207 1.468 1.00 0.00 N ATOM 321 CA THR A 24 -7.359 1.463 2.337 1.00 0.00 C ATOM 322 C THR A 24 -6.056 1.131 1.620 1.00 0.00 C ATOM 323 O THR A 24 -4.976 1.532 2.056 1.00 0.00 O ATOM 324 CB THR A 24 -8.006 0.157 2.834 1.00 0.00 C ATOM 325 OG1 THR A 24 -9.337 0.414 3.297 1.00 0.00 O ATOM 326 CG2 THR A 24 -7.184 -0.462 3.954 1.00 0.00 C ATOM 0 H THR A 24 -9.225 1.867 1.469 1.00 0.00 H new ATOM 0 HA THR A 24 -7.146 2.103 3.193 1.00 0.00 H new ATOM 0 HB THR A 24 -8.042 -0.545 2.001 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.742 -0.422 3.610 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.661 -1.383 4.289 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.181 -0.684 3.589 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.120 0.237 4.788 1.00 0.00 H new ATOM 334 N LEU A 25 -6.163 0.396 0.519 1.00 0.00 N ATOM 335 CA LEU A 25 -4.991 0.010 -0.260 1.00 0.00 C ATOM 336 C LEU A 25 -4.177 1.236 -0.663 1.00 0.00 C ATOM 337 O LEU A 25 -2.947 1.222 -0.612 1.00 0.00 O ATOM 338 CB LEU A 25 -5.417 -0.766 -1.508 1.00 0.00 C ATOM 339 CG LEU A 25 -4.366 -0.891 -2.611 1.00 0.00 C ATOM 340 CD1 LEU A 25 -3.239 -1.814 -2.173 1.00 0.00 C ATOM 341 CD2 LEU A 25 -5.002 -1.396 -3.898 1.00 0.00 C ATOM 0 H LEU A 25 -7.049 0.055 0.145 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.366 -0.630 0.363 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.716 -1.769 -1.203 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.300 -0.284 -1.928 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.946 0.097 -2.800 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.501 -1.891 -2.971 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.765 -1.411 -1.278 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.642 -2.803 -1.956 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -4.239 -1.479 -4.672 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.450 -2.374 -3.723 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.773 -0.697 -4.222 1.00 0.00 H new ATOM 353 N LYS A 26 -4.871 2.296 -1.061 1.00 0.00 N ATOM 354 CA LYS A 26 -4.214 3.532 -1.470 1.00 0.00 C ATOM 355 C LYS A 26 -3.356 4.091 -0.339 1.00 0.00 C ATOM 356 O LYS A 26 -2.139 4.214 -0.474 1.00 0.00 O ATOM 357 CB LYS A 26 -5.255 4.570 -1.896 1.00 0.00 C ATOM 358 CG LYS A 26 -4.664 5.939 -2.187 1.00 0.00 C ATOM 359 CD LYS A 26 -5.747 6.960 -2.493 1.00 0.00 C ATOM 360 CE LYS A 26 -6.433 7.443 -1.224 1.00 0.00 C ATOM 361 NZ LYS A 26 -5.720 8.598 -0.614 1.00 0.00 N ATOM 0 H LYS A 26 -5.889 2.324 -1.109 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.566 3.307 -2.317 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.772 4.210 -2.785 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.003 4.666 -1.109 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.079 6.273 -1.330 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.980 5.869 -3.032 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.310 7.810 -3.017 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.486 6.519 -3.162 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.460 7.729 -1.453 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.483 6.626 -0.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.218 8.898 0.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.748 8.318 -0.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.695 9.387 -1.291 1.00 0.00 H new ATOM 375 N SER A 27 -3.999 4.427 0.775 1.00 0.00 N ATOM 376 CA SER A 27 -3.294 4.975 1.928 1.00 0.00 C ATOM 377 C SER A 27 -2.114 4.090 2.315 1.00 0.00 C ATOM 378 O SER A 27 -1.115 4.567 2.855 1.00 0.00 O ATOM 379 CB SER A 27 -4.249 5.119 3.115 1.00 0.00 C ATOM 380 OG SER A 27 -3.584 5.662 4.242 1.00 0.00 O ATOM 0 H SER A 27 -5.006 4.329 0.903 1.00 0.00 H new ATOM 0 HA SER A 27 -2.913 5.959 1.655 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.085 5.762 2.838 1.00 0.00 H new ATOM 0 HB3 SER A 27 -4.667 4.145 3.370 1.00 0.00 H new ATOM 0 HG SER A 27 -4.216 5.745 4.986 1.00 0.00 H new ATOM 386 N HIS A 28 -2.235 2.796 2.034 1.00 0.00 N ATOM 387 CA HIS A 28 -1.179 1.842 2.351 1.00 0.00 C ATOM 388 C HIS A 28 -0.023 1.963 1.363 1.00 0.00 C ATOM 389 O HIS A 28 1.136 2.090 1.759 1.00 0.00 O ATOM 390 CB HIS A 28 -1.730 0.416 2.338 1.00 0.00 C ATOM 391 CG HIS A 28 -0.698 -0.621 2.016 1.00 0.00 C ATOM 392 ND1 HIS A 28 0.133 -1.176 2.966 1.00 0.00 N ATOM 393 CD2 HIS A 28 -0.367 -1.206 0.841 1.00 0.00 C ATOM 394 CE1 HIS A 28 0.932 -2.056 2.390 1.00 0.00 C ATOM 395 NE2 HIS A 28 0.649 -2.093 1.100 1.00 0.00 N ATOM 0 H HIS A 28 -3.054 2.384 1.587 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.805 2.070 3.349 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.165 0.194 3.313 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.537 0.353 1.608 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.131 -0.943 3.959 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.818 -1.011 -0.121 1.00 0.00 H new ATOM 0 HE1 HIS A 28 1.688 -2.645 2.888 1.00 0.00 H new ATOM 403 N LYS A 29 -0.345 1.922 0.075 1.00 0.00 N ATOM 404 CA LYS A 29 0.665 2.027 -0.971 1.00 0.00 C ATOM 405 C LYS A 29 1.589 3.214 -0.717 1.00 0.00 C ATOM 406 O LYS A 29 2.805 3.116 -0.894 1.00 0.00 O ATOM 407 CB LYS A 29 -0.002 2.171 -2.341 1.00 0.00 C ATOM 408 CG LYS A 29 -0.497 0.856 -2.918 1.00 0.00 C ATOM 409 CD LYS A 29 -0.854 0.991 -4.388 1.00 0.00 C ATOM 410 CE LYS A 29 -2.137 1.786 -4.579 1.00 0.00 C ATOM 411 NZ LYS A 29 -2.626 1.720 -5.984 1.00 0.00 N ATOM 0 H LYS A 29 -1.299 1.817 -0.270 1.00 0.00 H new ATOM 0 HA LYS A 29 1.261 1.115 -0.958 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.842 2.860 -2.256 1.00 0.00 H new ATOM 0 HB3 LYS A 29 0.708 2.619 -3.036 1.00 0.00 H new ATOM 0 HG2 LYS A 29 0.272 0.093 -2.798 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.371 0.519 -2.360 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -0.038 1.482 -4.918 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -0.969 0.000 -4.828 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -2.906 1.402 -3.908 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -1.964 2.826 -4.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -3.502 2.274 -6.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -1.903 2.110 -6.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -2.815 0.730 -6.240 1.00 0.00 H new ATOM 425 N LEU A 30 1.007 4.333 -0.301 1.00 0.00 N ATOM 426 CA LEU A 30 1.779 5.538 -0.021 1.00 0.00 C ATOM 427 C LEU A 30 3.055 5.202 0.744 1.00 0.00 C ATOM 428 O LEU A 30 4.117 5.769 0.482 1.00 0.00 O ATOM 429 CB LEU A 30 0.937 6.532 0.780 1.00 0.00 C ATOM 430 CG LEU A 30 -0.032 7.396 -0.028 1.00 0.00 C ATOM 431 CD1 LEU A 30 -0.998 8.121 0.895 1.00 0.00 C ATOM 432 CD2 LEU A 30 0.733 8.391 -0.890 1.00 0.00 C ATOM 0 H LEU A 30 0.003 4.431 -0.150 1.00 0.00 H new ATOM 0 HA LEU A 30 2.057 5.991 -0.973 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.364 5.976 1.523 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.612 7.192 1.326 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.609 6.744 -0.684 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.680 8.731 0.302 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.570 7.392 1.469 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.438 8.761 1.577 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.028 8.998 -1.458 1.00 0.00 H new ATOM 0 HD22 LEU A 30 1.336 9.037 -0.252 1.00 0.00 H new ATOM 0 HD23 LEU A 30 1.384 7.851 -1.578 1.00 0.00 H new ATOM 444 N LEU A 31 2.945 4.276 1.691 1.00 0.00 N ATOM 445 CA LEU A 31 4.090 3.862 2.493 1.00 0.00 C ATOM 446 C LEU A 31 5.226 3.364 1.605 1.00 0.00 C ATOM 447 O LEU A 31 6.397 3.647 1.860 1.00 0.00 O ATOM 448 CB LEU A 31 3.679 2.766 3.477 1.00 0.00 C ATOM 449 CG LEU A 31 2.466 3.073 4.356 1.00 0.00 C ATOM 450 CD1 LEU A 31 1.941 1.802 5.006 1.00 0.00 C ATOM 451 CD2 LEU A 31 2.821 4.107 5.414 1.00 0.00 C ATOM 0 H LEU A 31 2.074 3.798 1.922 1.00 0.00 H new ATOM 0 HA LEU A 31 4.443 4.729 3.051 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.472 1.857 2.912 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.528 2.551 4.126 1.00 0.00 H new ATOM 0 HG LEU A 31 1.679 3.485 3.724 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.078 2.041 5.627 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.646 1.093 4.233 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.722 1.360 5.624 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.946 4.313 6.030 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.625 3.723 6.042 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.147 5.027 4.929 1.00 0.00 H new ATOM 463 N HIS A 32 4.872 2.623 0.560 1.00 0.00 N ATOM 464 CA HIS A 32 5.862 2.088 -0.368 1.00 0.00 C ATOM 465 C HIS A 32 6.640 3.215 -1.041 1.00 0.00 C ATOM 466 O HIS A 32 7.869 3.180 -1.109 1.00 0.00 O ATOM 467 CB HIS A 32 5.182 1.220 -1.427 1.00 0.00 C ATOM 468 CG HIS A 32 4.865 -0.165 -0.952 1.00 0.00 C ATOM 469 ND1 HIS A 32 5.833 -1.067 -0.563 1.00 0.00 N ATOM 470 CD2 HIS A 32 3.679 -0.800 -0.803 1.00 0.00 C ATOM 471 CE1 HIS A 32 5.256 -2.198 -0.197 1.00 0.00 C ATOM 472 NE2 HIS A 32 3.949 -2.062 -0.333 1.00 0.00 N ATOM 0 H HIS A 32 3.908 2.379 0.335 1.00 0.00 H new ATOM 0 HA HIS A 32 6.562 1.475 0.200 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.260 1.706 -1.746 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.828 1.156 -2.303 1.00 0.00 H new ATOM 0 HD1 HIS A 32 6.837 -0.889 -0.559 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.702 -0.391 -1.014 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.766 -3.083 0.154 1.00 0.00 H new ATOM 480 N THR A 33 5.917 4.213 -1.538 1.00 0.00 N ATOM 481 CA THR A 33 6.539 5.349 -2.207 1.00 0.00 C ATOM 482 C THR A 33 7.172 6.301 -1.200 1.00 0.00 C ATOM 483 O THR A 33 6.473 7.035 -0.501 1.00 0.00 O ATOM 484 CB THR A 33 5.519 6.126 -3.061 1.00 0.00 C ATOM 485 OG1 THR A 33 4.490 6.665 -2.224 1.00 0.00 O ATOM 486 CG2 THR A 33 4.899 5.224 -4.118 1.00 0.00 C ATOM 0 H THR A 33 4.899 4.258 -1.490 1.00 0.00 H new ATOM 0 HA THR A 33 7.314 4.946 -2.858 1.00 0.00 H new ATOM 0 HB THR A 33 6.043 6.940 -3.563 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.801 6.685 -1.295 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.182 5.795 -4.708 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.681 4.838 -4.771 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.389 4.392 -3.633 1.00 0.00 H new ATOM 494 N ALA A 34 8.499 6.285 -1.130 1.00 0.00 N ATOM 495 CA ALA A 34 9.226 7.150 -0.209 1.00 0.00 C ATOM 496 C ALA A 34 10.662 7.364 -0.675 1.00 0.00 C ATOM 497 O ALA A 34 11.401 6.405 -0.898 1.00 0.00 O ATOM 498 CB ALA A 34 9.206 6.563 1.194 1.00 0.00 C ATOM 0 H ALA A 34 9.093 5.682 -1.700 1.00 0.00 H new ATOM 0 HA ALA A 34 8.729 8.120 -0.192 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.753 7.220 1.871 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.175 6.468 1.534 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.676 5.580 1.184 1.00 0.00 H new ATOM 504 N ASP A 35 11.051 8.626 -0.820 1.00 0.00 N ATOM 505 CA ASP A 35 12.400 8.965 -1.258 1.00 0.00 C ATOM 506 C ASP A 35 12.899 10.224 -0.556 1.00 0.00 C ATOM 507 O ASP A 35 12.116 11.109 -0.215 1.00 0.00 O ATOM 508 CB ASP A 35 12.430 9.165 -2.774 1.00 0.00 C ATOM 509 CG ASP A 35 13.703 9.842 -3.243 1.00 0.00 C ATOM 510 OD1 ASP A 35 14.792 9.267 -3.033 1.00 0.00 O ATOM 511 OD2 ASP A 35 13.611 10.946 -3.820 1.00 0.00 O ATOM 0 H ASP A 35 10.451 9.431 -0.641 1.00 0.00 H new ATOM 0 HA ASP A 35 13.060 8.139 -0.995 1.00 0.00 H new ATOM 0 HB2 ASP A 35 12.333 8.198 -3.267 1.00 0.00 H new ATOM 0 HB3 ASP A 35 11.571 9.764 -3.076 1.00 0.00 H new ATOM 516 N GLY A 36 14.209 10.296 -0.342 1.00 0.00 N ATOM 517 CA GLY A 36 14.791 11.449 0.319 1.00 0.00 C ATOM 518 C GLY A 36 16.191 11.178 0.832 1.00 0.00 C ATOM 519 O GLY A 36 16.509 11.584 1.949 1.00 0.00 O ATOM 0 H GLY A 36 14.878 9.576 -0.615 1.00 0.00 H new ATOM 0 HA2 GLY A 36 14.818 12.287 -0.377 1.00 0.00 H new ATOM 0 HA3 GLY A 36 14.154 11.747 1.152 1.00 0.00 H new TER 523 GLY A 36 HETATM 524 ZN ZN A 181 2.078 -2.901 -0.206 1.00 0.00 ZN