USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 467 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 49 GLN : amide:sc= 0.51 K(o=1.7,f=-1.9!) USER MOD Set 1.2: A 50 THR OG1 : rot 167:sc= 1.17 USER MOD Set 2.1: A 29 THR OG1 : rot 180:sc= 0.0825 USER MOD Set 2.2: A 30 HIS : no HD1:sc= 0 X(o=0.083,f=0.029) USER MOD Set 3.1: A 5 SER OG : rot -80:sc= 0.6 USER MOD Set 3.2: A 15 LYS NZ :NH3+ 163:sc= 0.723 (180deg=-0.106) USER MOD Set 4.1: A 7 LYS NZ :NH3+ 165:sc= 1.04 (180deg=0.296) USER MOD Set 4.2: A 9 SER OG : rot 58:sc= 1.73 USER MOD Single : A 1 ARG N :NH3+ -144:sc= 2.55 (180deg=0.516) USER MOD Single : A 4 TYR OH : rot 15:sc= 0.519 USER MOD Single : A 6 HIS : no HD1:sc= -0.202 K(o=-0.2,f=-0.74) USER MOD Single : A 14 THR OG1 : rot -134:sc= 0.79 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.00449 USER MOD Single : A 20 ASN : amide:sc= 1.24 K(o=1.2,f=-5.7!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.07 USER MOD Single : A 23 TYR OH : rot 2:sc= 1.12 USER MOD Single : A 24 LYS NZ :NH3+ 162:sc= 1.29 (180deg=0.985) USER MOD Single : A 25 MET CE :methyl -127:sc= 0 (180deg=-0.474) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -69:sc= 0.999 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0.00485 USER MOD Single : A 45 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 ASN : amide:sc= 1.52 K(o=1.5,f=-10!) USER MOD Single : A 60 LYS NZ :NH3+ 166:sc=-0.00629 (180deg=-0.165) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 12.681 4.665 -0.951 1.00 0.00 N ATOM 2 CA ARG A 1 12.755 3.661 0.128 1.00 0.00 C ATOM 3 C ARG A 1 12.199 2.325 -0.343 1.00 0.00 C ATOM 4 O ARG A 1 11.816 2.224 -1.500 1.00 0.00 O ATOM 5 CB ARG A 1 11.932 4.108 1.334 1.00 0.00 C ATOM 6 CG ARG A 1 12.672 5.108 2.209 1.00 0.00 C ATOM 7 CD ARG A 1 11.942 5.025 3.543 1.00 0.00 C ATOM 8 NE ARG A 1 12.219 6.194 4.373 1.00 0.00 N ATOM 9 CZ ARG A 1 13.245 6.368 5.215 1.00 0.00 C ATOM 10 NH1 ARG A 1 14.135 5.398 5.456 1.00 0.00 N ATOM 11 NH2 ARG A 1 13.356 7.558 5.809 1.00 0.00 N ATOM 0 H1 ARG A 1 13.513 5.287 -0.904 1.00 0.00 H new ATOM 0 H2 ARG A 1 12.660 4.183 -1.873 1.00 0.00 H new ATOM 0 H3 ARG A 1 11.817 5.233 -0.838 1.00 0.00 H new ATOM 0 HA ARG A 1 13.804 3.556 0.404 1.00 0.00 H new ATOM 0 HB2 ARG A 1 11.000 4.554 0.988 1.00 0.00 H new ATOM 0 HB3 ARG A 1 11.666 3.236 1.931 1.00 0.00 H new ATOM 0 HG2 ARG A 1 13.726 4.848 2.312 1.00 0.00 H new ATOM 0 HG3 ARG A 1 12.631 6.114 1.791 1.00 0.00 H new ATOM 0 HD2 ARG A 1 10.869 4.946 3.368 1.00 0.00 H new ATOM 0 HD3 ARG A 1 12.246 4.121 4.071 1.00 0.00 H new ATOM 0 HE ARG A 1 11.555 6.966 4.303 1.00 0.00 H new ATOM 0 HH11 ARG A 1 14.042 4.494 4.992 1.00 0.00 H new ATOM 0 HH12 ARG A 1 14.906 5.563 6.103 1.00 0.00 H new ATOM 0 HH21 ARG A 1 12.674 8.291 5.614 1.00 0.00 H new ATOM 0 HH22 ARG A 1 14.123 7.734 6.458 1.00 0.00 H new ATOM 27 N ILE A 2 12.165 1.311 0.522 1.00 0.00 N ATOM 28 CA ILE A 2 11.528 0.043 0.188 1.00 0.00 C ATOM 29 C ILE A 2 10.070 0.142 0.614 1.00 0.00 C ATOM 30 O ILE A 2 9.776 0.737 1.650 1.00 0.00 O ATOM 31 CB ILE A 2 12.219 -1.137 0.891 1.00 0.00 C ATOM 32 CG1 ILE A 2 13.654 -1.251 0.356 1.00 0.00 C ATOM 33 CG2 ILE A 2 11.458 -2.455 0.645 1.00 0.00 C ATOM 34 CD1 ILE A 2 14.311 -2.555 0.801 1.00 0.00 C ATOM 0 H ILE A 2 12.571 1.346 1.457 1.00 0.00 H new ATOM 0 HA ILE A 2 11.607 -0.143 -0.883 1.00 0.00 H new ATOM 0 HB ILE A 2 12.229 -0.957 1.966 1.00 0.00 H new ATOM 0 HG12 ILE A 2 13.643 -1.200 -0.733 1.00 0.00 H new ATOM 0 HG13 ILE A 2 14.244 -0.405 0.709 1.00 0.00 H new ATOM 0 HG21 ILE A 2 11.970 -3.271 1.154 1.00 0.00 H new ATOM 0 HG22 ILE A 2 10.443 -2.366 1.031 1.00 0.00 H new ATOM 0 HG23 ILE A 2 11.422 -2.660 -0.425 1.00 0.00 H new ATOM 0 HD11 ILE A 2 15.326 -2.605 0.406 1.00 0.00 H new ATOM 0 HD12 ILE A 2 14.344 -2.593 1.890 1.00 0.00 H new ATOM 0 HD13 ILE A 2 13.734 -3.400 0.426 1.00 0.00 H new ATOM 46 N CYS A 3 9.166 -0.449 -0.165 1.00 0.00 N ATOM 47 CA CYS A 3 7.754 -0.519 0.165 1.00 0.00 C ATOM 48 C CYS A 3 7.254 -1.897 -0.226 1.00 0.00 C ATOM 49 O CYS A 3 7.874 -2.590 -1.037 1.00 0.00 O ATOM 50 CB CYS A 3 6.935 0.519 -0.611 1.00 0.00 C ATOM 51 SG CYS A 3 7.350 2.257 -0.334 1.00 0.00 S ATOM 0 H CYS A 3 9.401 -0.896 -1.051 1.00 0.00 H new ATOM 0 HA CYS A 3 7.637 -0.322 1.231 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.042 0.310 -1.675 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.883 0.377 -0.362 1.00 0.00 H new ATOM 56 N TYR A 4 6.133 -2.299 0.365 1.00 0.00 N ATOM 57 CA TYR A 4 5.439 -3.493 -0.059 1.00 0.00 C ATOM 58 C TYR A 4 4.762 -3.136 -1.372 1.00 0.00 C ATOM 59 O TYR A 4 4.390 -1.976 -1.577 1.00 0.00 O ATOM 60 CB TYR A 4 4.380 -3.919 0.954 1.00 0.00 C ATOM 61 CG TYR A 4 4.884 -4.763 2.099 1.00 0.00 C ATOM 62 CD1 TYR A 4 5.735 -4.220 3.080 1.00 0.00 C ATOM 63 CD2 TYR A 4 4.447 -6.093 2.207 1.00 0.00 C ATOM 64 CE1 TYR A 4 6.147 -5.011 4.167 1.00 0.00 C ATOM 65 CE2 TYR A 4 4.837 -6.866 3.307 1.00 0.00 C ATOM 66 CZ TYR A 4 5.696 -6.336 4.278 1.00 0.00 C ATOM 67 OH TYR A 4 6.018 -7.095 5.364 1.00 0.00 O ATOM 0 H TYR A 4 5.691 -1.808 1.142 1.00 0.00 H new ATOM 0 HA TYR A 4 6.138 -4.323 -0.158 1.00 0.00 H new ATOM 0 HB2 TYR A 4 3.912 -3.024 1.363 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.602 -4.475 0.430 1.00 0.00 H new ATOM 0 HD1 TYR A 4 6.071 -3.197 2.998 1.00 0.00 H new ATOM 0 HD2 TYR A 4 3.812 -6.518 1.444 1.00 0.00 H new ATOM 0 HE1 TYR A 4 6.809 -4.600 4.915 1.00 0.00 H new ATOM 0 HE2 TYR A 4 4.473 -7.878 3.408 1.00 0.00 H new ATOM 0 HH TYR A 4 6.359 -6.517 6.078 1.00 0.00 H new ATOM 77 N SER A 5 4.606 -4.112 -2.262 1.00 0.00 N ATOM 78 CA SER A 5 3.955 -3.889 -3.543 1.00 0.00 C ATOM 79 C SER A 5 3.139 -5.110 -3.953 1.00 0.00 C ATOM 80 O SER A 5 3.204 -5.563 -5.095 1.00 0.00 O ATOM 81 CB SER A 5 4.999 -3.491 -4.588 1.00 0.00 C ATOM 82 OG SER A 5 5.739 -2.374 -4.121 1.00 0.00 O ATOM 0 H SER A 5 4.925 -5.070 -2.115 1.00 0.00 H new ATOM 0 HA SER A 5 3.248 -3.064 -3.459 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.669 -4.328 -4.784 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.510 -3.247 -5.531 1.00 0.00 H new ATOM 0 HG SER A 5 5.222 -1.555 -4.267 1.00 0.00 H new ATOM 88 N HIS A 6 2.374 -5.652 -3.002 1.00 0.00 N ATOM 89 CA HIS A 6 1.456 -6.743 -3.285 1.00 0.00 C ATOM 90 C HIS A 6 0.274 -6.121 -4.043 1.00 0.00 C ATOM 91 O HIS A 6 -0.050 -4.955 -3.819 1.00 0.00 O ATOM 92 CB HIS A 6 1.051 -7.462 -1.978 1.00 0.00 C ATOM 93 CG HIS A 6 -0.425 -7.476 -1.653 1.00 0.00 C ATOM 94 ND1 HIS A 6 -1.133 -6.331 -1.316 1.00 0.00 N ATOM 95 CD2 HIS A 6 -1.343 -8.499 -1.583 1.00 0.00 C ATOM 96 CE1 HIS A 6 -2.404 -6.702 -1.087 1.00 0.00 C ATOM 97 NE2 HIS A 6 -2.601 -8.009 -1.260 1.00 0.00 N ATOM 0 H HIS A 6 2.377 -5.348 -2.028 1.00 0.00 H new ATOM 0 HA HIS A 6 1.907 -7.521 -3.901 1.00 0.00 H new ATOM 0 HB2 HIS A 6 1.399 -8.493 -2.032 1.00 0.00 H new ATOM 0 HB3 HIS A 6 1.580 -6.990 -1.150 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -1.116 -9.541 -1.756 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -3.183 -6.014 -0.794 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -3.474 -8.529 -1.175 1.00 0.00 H new ATOM 105 N LYS A 7 -0.358 -6.886 -4.932 1.00 0.00 N ATOM 106 CA LYS A 7 -1.501 -6.468 -5.741 1.00 0.00 C ATOM 107 C LYS A 7 -2.418 -7.687 -5.826 1.00 0.00 C ATOM 108 O LYS A 7 -2.358 -8.461 -6.778 1.00 0.00 O ATOM 109 CB LYS A 7 -1.047 -5.920 -7.114 1.00 0.00 C ATOM 110 CG LYS A 7 0.396 -6.246 -7.540 1.00 0.00 C ATOM 111 CD LYS A 7 0.590 -7.732 -7.872 1.00 0.00 C ATOM 112 CE LYS A 7 2.072 -8.118 -7.906 1.00 0.00 C ATOM 113 NZ LYS A 7 2.671 -8.095 -6.558 1.00 0.00 N ATOM 0 H LYS A 7 -0.077 -7.849 -5.115 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.044 -5.635 -5.296 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.723 -6.307 -7.876 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.163 -4.836 -7.104 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.659 -5.645 -8.411 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.080 -5.964 -6.740 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.073 -8.341 -7.130 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.135 -7.951 -8.838 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.179 -9.114 -8.335 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.613 -7.431 -8.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.582 -8.596 -6.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.823 -7.110 -6.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.031 -8.563 -5.886 1.00 0.00 H new ATOM 127 N ALA A 8 -3.214 -7.891 -4.769 1.00 0.00 N ATOM 128 CA ALA A 8 -4.064 -9.062 -4.569 1.00 0.00 C ATOM 129 C ALA A 8 -3.245 -10.350 -4.735 1.00 0.00 C ATOM 130 O ALA A 8 -3.763 -11.403 -5.099 1.00 0.00 O ATOM 131 CB ALA A 8 -5.270 -9.008 -5.514 1.00 0.00 C ATOM 0 H ALA A 8 -3.283 -7.219 -4.005 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.453 -9.060 -3.551 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.896 -9.886 -5.356 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.850 -8.108 -5.312 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.922 -8.992 -6.547 1.00 0.00 H new ATOM 137 N SER A 9 -1.951 -10.254 -4.425 1.00 0.00 N ATOM 138 CA SER A 9 -0.960 -11.300 -4.548 1.00 0.00 C ATOM 139 C SER A 9 -0.546 -11.716 -3.143 1.00 0.00 C ATOM 140 O SER A 9 0.489 -11.269 -2.660 1.00 0.00 O ATOM 141 CB SER A 9 0.218 -10.741 -5.353 1.00 0.00 C ATOM 142 OG SER A 9 0.668 -9.537 -4.753 1.00 0.00 O ATOM 0 H SER A 9 -1.553 -9.388 -4.061 1.00 0.00 H new ATOM 0 HA SER A 9 -1.343 -12.178 -5.068 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.029 -11.469 -5.386 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.086 -10.556 -6.383 1.00 0.00 H new ATOM 0 HG SER A 9 0.931 -9.712 -3.825 1.00 0.00 H new ATOM 148 N LEU A 10 -1.393 -12.524 -2.501 1.00 0.00 N ATOM 149 CA LEU A 10 -1.259 -13.063 -1.147 1.00 0.00 C ATOM 150 C LEU A 10 0.171 -13.070 -0.572 1.00 0.00 C ATOM 151 O LEU A 10 0.392 -12.428 0.454 1.00 0.00 O ATOM 152 CB LEU A 10 -1.927 -14.447 -1.073 1.00 0.00 C ATOM 153 CG LEU A 10 -3.456 -14.421 -1.262 1.00 0.00 C ATOM 154 CD1 LEU A 10 -3.976 -15.863 -1.278 1.00 0.00 C ATOM 155 CD2 LEU A 10 -4.178 -13.646 -0.151 1.00 0.00 C ATOM 0 H LEU A 10 -2.253 -12.841 -2.947 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.782 -12.366 -0.492 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.489 -15.091 -1.836 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.699 -14.897 -0.107 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.662 -13.911 -2.203 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.058 -15.858 -1.411 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.512 -16.408 -2.100 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.729 -16.349 -0.334 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.252 -13.661 -0.336 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.969 -14.112 0.812 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.826 -12.614 -0.139 1.00 0.00 H new ATOM 167 N PRO A 11 1.142 -13.792 -1.154 1.00 0.00 N ATOM 168 CA PRO A 11 2.502 -13.815 -0.644 1.00 0.00 C ATOM 169 C PRO A 11 3.108 -12.410 -0.669 1.00 0.00 C ATOM 170 O PRO A 11 3.192 -11.767 -1.713 1.00 0.00 O ATOM 171 CB PRO A 11 3.275 -14.789 -1.530 1.00 0.00 C ATOM 172 CG PRO A 11 2.462 -14.809 -2.827 1.00 0.00 C ATOM 173 CD PRO A 11 1.028 -14.630 -2.326 1.00 0.00 C ATOM 0 HA PRO A 11 2.539 -14.140 0.396 1.00 0.00 H new ATOM 0 HB2 PRO A 11 4.297 -14.452 -1.702 1.00 0.00 H new ATOM 0 HB3 PRO A 11 3.337 -15.780 -1.079 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.758 -14.007 -3.503 1.00 0.00 H new ATOM 0 HG3 PRO A 11 2.588 -15.746 -3.370 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.400 -14.163 -3.085 1.00 0.00 H new ATOM 0 HD3 PRO A 11 0.573 -15.590 -2.082 1.00 0.00 H new ATOM 181 N ARG A 12 3.555 -11.956 0.500 1.00 0.00 N ATOM 182 CA ARG A 12 4.107 -10.628 0.709 1.00 0.00 C ATOM 183 C ARG A 12 5.276 -10.353 -0.243 1.00 0.00 C ATOM 184 O ARG A 12 6.300 -11.030 -0.182 1.00 0.00 O ATOM 185 CB ARG A 12 4.543 -10.495 2.174 1.00 0.00 C ATOM 186 CG ARG A 12 3.311 -10.345 3.080 1.00 0.00 C ATOM 187 CD ARG A 12 3.662 -10.297 4.574 1.00 0.00 C ATOM 188 NE ARG A 12 2.500 -9.819 5.343 1.00 0.00 N ATOM 189 CZ ARG A 12 2.332 -8.588 5.858 1.00 0.00 C ATOM 190 NH1 ARG A 12 3.325 -7.705 5.974 1.00 0.00 N ATOM 191 NH2 ARG A 12 1.129 -8.187 6.272 1.00 0.00 N ATOM 0 H ARG A 12 3.541 -12.521 1.349 1.00 0.00 H new ATOM 0 HA ARG A 12 3.341 -9.884 0.491 1.00 0.00 H new ATOM 0 HB2 ARG A 12 5.118 -11.372 2.471 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.197 -9.631 2.290 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.777 -9.434 2.809 1.00 0.00 H new ATOM 0 HG3 ARG A 12 2.632 -11.178 2.899 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.956 -11.288 4.920 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.514 -9.637 4.736 1.00 0.00 H new ATOM 0 HE ARG A 12 1.747 -10.489 5.501 1.00 0.00 H new ATOM 0 HH11 ARG A 12 4.265 -7.951 5.665 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.144 -6.783 6.372 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.329 -8.815 6.199 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.009 -7.252 6.662 1.00 0.00 H new ATOM 205 N ALA A 13 5.115 -9.339 -1.099 1.00 0.00 N ATOM 206 CA ALA A 13 6.097 -8.897 -2.077 1.00 0.00 C ATOM 207 C ALA A 13 6.540 -7.484 -1.701 1.00 0.00 C ATOM 208 O ALA A 13 5.690 -6.620 -1.475 1.00 0.00 O ATOM 209 CB ALA A 13 5.465 -8.916 -3.472 1.00 0.00 C ATOM 0 H ALA A 13 4.259 -8.785 -1.125 1.00 0.00 H new ATOM 0 HA ALA A 13 6.964 -9.558 -2.085 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.198 -8.585 -4.208 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.142 -9.929 -3.711 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.605 -8.247 -3.491 1.00 0.00 H new ATOM 215 N THR A 14 7.852 -7.248 -1.629 1.00 0.00 N ATOM 216 CA THR A 14 8.431 -5.963 -1.261 1.00 0.00 C ATOM 217 C THR A 14 9.492 -5.573 -2.277 1.00 0.00 C ATOM 218 O THR A 14 10.174 -6.465 -2.781 1.00 0.00 O ATOM 219 CB THR A 14 9.039 -6.059 0.146 1.00 0.00 C ATOM 220 OG1 THR A 14 10.132 -6.964 0.157 1.00 0.00 O ATOM 221 CG2 THR A 14 8.011 -6.547 1.172 1.00 0.00 C ATOM 0 H THR A 14 8.552 -7.962 -1.830 1.00 0.00 H new ATOM 0 HA THR A 14 7.656 -5.197 -1.256 1.00 0.00 H new ATOM 0 HB THR A 14 9.372 -5.056 0.414 1.00 0.00 H new ATOM 0 HG1 THR A 14 10.056 -7.559 0.932 1.00 0.00 H new ATOM 0 HG21 THR A 14 8.477 -6.603 2.156 1.00 0.00 H new ATOM 0 HG22 THR A 14 7.173 -5.851 1.206 1.00 0.00 H new ATOM 0 HG23 THR A 14 7.651 -7.535 0.885 1.00 0.00 H new ATOM 229 N LYS A 15 9.665 -4.275 -2.542 1.00 0.00 N ATOM 230 CA LYS A 15 10.648 -3.813 -3.513 1.00 0.00 C ATOM 231 C LYS A 15 11.001 -2.347 -3.275 1.00 0.00 C ATOM 232 O LYS A 15 10.401 -1.678 -2.433 1.00 0.00 O ATOM 233 CB LYS A 15 10.121 -4.017 -4.945 1.00 0.00 C ATOM 234 CG LYS A 15 8.828 -3.238 -5.230 1.00 0.00 C ATOM 235 CD LYS A 15 8.707 -2.984 -6.739 1.00 0.00 C ATOM 236 CE LYS A 15 7.380 -2.319 -7.124 1.00 0.00 C ATOM 237 NZ LYS A 15 7.117 -1.105 -6.332 1.00 0.00 N ATOM 0 H LYS A 15 9.134 -3.528 -2.094 1.00 0.00 H new ATOM 0 HA LYS A 15 11.556 -4.403 -3.388 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.888 -3.708 -5.655 1.00 0.00 H new ATOM 0 HB3 LYS A 15 9.942 -5.079 -5.112 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.965 -3.802 -4.875 1.00 0.00 H new ATOM 0 HG3 LYS A 15 8.835 -2.291 -4.690 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.533 -2.351 -7.064 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.802 -3.931 -7.271 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.397 -2.063 -8.183 1.00 0.00 H new ATOM 0 HE3 LYS A 15 6.565 -3.028 -6.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 6.383 -0.537 -6.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 6.791 -1.374 -5.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 7.990 -0.546 -6.253 1.00 0.00 H new ATOM 251 N THR A 16 11.956 -1.850 -4.059 1.00 0.00 N ATOM 252 CA THR A 16 12.452 -0.493 -3.984 1.00 0.00 C ATOM 253 C THR A 16 11.484 0.468 -4.680 1.00 0.00 C ATOM 254 O THR A 16 10.875 0.140 -5.696 1.00 0.00 O ATOM 255 CB THR A 16 13.833 -0.454 -4.656 1.00 0.00 C ATOM 256 OG1 THR A 16 14.553 -1.621 -4.307 1.00 0.00 O ATOM 257 CG2 THR A 16 14.639 0.774 -4.223 1.00 0.00 C ATOM 0 H THR A 16 12.414 -2.404 -4.783 1.00 0.00 H new ATOM 0 HA THR A 16 12.536 -0.179 -2.944 1.00 0.00 H new ATOM 0 HB THR A 16 13.681 -0.400 -5.734 1.00 0.00 H new ATOM 0 HG1 THR A 16 15.434 -1.602 -4.735 1.00 0.00 H new ATOM 0 HG21 THR A 16 15.609 0.766 -4.719 1.00 0.00 H new ATOM 0 HG22 THR A 16 14.098 1.680 -4.498 1.00 0.00 H new ATOM 0 HG23 THR A 16 14.784 0.752 -3.143 1.00 0.00 H new ATOM 265 N CYS A 17 11.370 1.664 -4.109 1.00 0.00 N ATOM 266 CA CYS A 17 10.564 2.791 -4.539 1.00 0.00 C ATOM 267 C CYS A 17 11.436 4.030 -4.369 1.00 0.00 C ATOM 268 O CYS A 17 12.371 4.017 -3.566 1.00 0.00 O ATOM 269 CB CYS A 17 9.332 2.933 -3.638 1.00 0.00 C ATOM 270 SG CYS A 17 8.088 1.635 -3.780 1.00 0.00 S ATOM 0 H CYS A 17 11.888 1.883 -3.258 1.00 0.00 H new ATOM 0 HA CYS A 17 10.229 2.658 -5.568 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.668 2.974 -2.602 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.856 3.889 -3.856 1.00 0.00 H new ATOM 275 N VAL A 18 11.141 5.114 -5.084 1.00 0.00 N ATOM 276 CA VAL A 18 11.919 6.336 -4.936 1.00 0.00 C ATOM 277 C VAL A 18 11.578 6.990 -3.594 1.00 0.00 C ATOM 278 O VAL A 18 12.434 7.148 -2.724 1.00 0.00 O ATOM 279 CB VAL A 18 11.681 7.255 -6.153 1.00 0.00 C ATOM 280 CG1 VAL A 18 10.255 7.788 -6.363 1.00 0.00 C ATOM 281 CG2 VAL A 18 12.668 8.429 -6.147 1.00 0.00 C ATOM 0 H VAL A 18 10.380 5.169 -5.761 1.00 0.00 H new ATOM 0 HA VAL A 18 12.987 6.121 -4.920 1.00 0.00 H new ATOM 0 HB VAL A 18 11.849 6.588 -6.999 1.00 0.00 H new ATOM 0 HG11 VAL A 18 10.230 8.419 -7.252 1.00 0.00 H new ATOM 0 HG12 VAL A 18 9.569 6.951 -6.493 1.00 0.00 H new ATOM 0 HG13 VAL A 18 9.954 8.373 -5.494 1.00 0.00 H new ATOM 0 HG21 VAL A 18 12.483 9.064 -7.013 1.00 0.00 H new ATOM 0 HG22 VAL A 18 12.535 9.011 -5.235 1.00 0.00 H new ATOM 0 HG23 VAL A 18 13.688 8.047 -6.189 1.00 0.00 H new ATOM 291 N GLU A 19 10.293 7.303 -3.425 1.00 0.00 N ATOM 292 CA GLU A 19 9.744 8.022 -2.285 1.00 0.00 C ATOM 293 C GLU A 19 10.080 7.432 -0.916 1.00 0.00 C ATOM 294 O GLU A 19 10.444 6.263 -0.765 1.00 0.00 O ATOM 295 CB GLU A 19 8.211 8.119 -2.422 1.00 0.00 C ATOM 296 CG GLU A 19 7.800 9.430 -3.106 1.00 0.00 C ATOM 297 CD GLU A 19 8.066 10.663 -2.238 1.00 0.00 C ATOM 298 OE1 GLU A 19 8.487 10.478 -1.071 1.00 0.00 O ATOM 299 OE2 GLU A 19 7.842 11.775 -2.761 1.00 0.00 O ATOM 0 H GLU A 19 9.580 7.050 -4.109 1.00 0.00 H new ATOM 0 HA GLU A 19 10.220 9.002 -2.313 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.840 7.272 -2.999 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.750 8.059 -1.436 1.00 0.00 H new ATOM 0 HG2 GLU A 19 8.343 9.529 -4.046 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.739 9.388 -3.354 1.00 0.00 H new ATOM 306 N ASN A 20 9.908 8.303 0.081 1.00 0.00 N ATOM 307 CA ASN A 20 10.049 8.037 1.506 1.00 0.00 C ATOM 308 C ASN A 20 8.773 7.385 2.041 1.00 0.00 C ATOM 309 O ASN A 20 8.804 6.683 3.054 1.00 0.00 O ATOM 310 CB ASN A 20 10.326 9.368 2.221 1.00 0.00 C ATOM 311 CG ASN A 20 10.288 9.249 3.744 1.00 0.00 C ATOM 312 OD1 ASN A 20 11.266 8.855 4.372 1.00 0.00 O ATOM 313 ND2 ASN A 20 9.170 9.611 4.364 1.00 0.00 N ATOM 0 H ASN A 20 9.650 9.273 -0.102 1.00 0.00 H new ATOM 0 HA ASN A 20 10.876 7.351 1.686 1.00 0.00 H new ATOM 0 HB2 ASN A 20 11.304 9.741 1.916 1.00 0.00 H new ATOM 0 HB3 ASN A 20 9.590 10.105 1.902 1.00 0.00 H new ATOM 0 HD21 ASN A 20 9.113 9.564 5.381 1.00 0.00 H new ATOM 0 HD22 ASN A 20 8.369 9.936 3.823 1.00 0.00 H new ATOM 320 N THR A 21 7.653 7.635 1.355 1.00 0.00 N ATOM 321 CA THR A 21 6.339 7.167 1.721 1.00 0.00 C ATOM 322 C THR A 21 5.919 5.958 0.892 1.00 0.00 C ATOM 323 O THR A 21 6.369 5.762 -0.241 1.00 0.00 O ATOM 324 CB THR A 21 5.358 8.333 1.529 1.00 0.00 C ATOM 325 OG1 THR A 21 5.672 9.010 0.325 1.00 0.00 O ATOM 326 CG2 THR A 21 5.471 9.329 2.686 1.00 0.00 C ATOM 0 H THR A 21 7.651 8.191 0.500 1.00 0.00 H new ATOM 0 HA THR A 21 6.342 6.839 2.761 1.00 0.00 H new ATOM 0 HB THR A 21 4.345 7.932 1.496 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.048 9.755 0.196 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.768 10.148 2.531 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.240 8.825 3.624 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.486 9.725 2.727 1.00 0.00 H new ATOM 334 N CYS A 22 5.030 5.159 1.481 1.00 0.00 N ATOM 335 CA CYS A 22 4.414 3.994 0.885 1.00 0.00 C ATOM 336 C CYS A 22 2.932 4.073 1.223 1.00 0.00 C ATOM 337 O CYS A 22 2.524 4.916 2.029 1.00 0.00 O ATOM 338 CB CYS A 22 4.972 2.697 1.479 1.00 0.00 C ATOM 339 SG CYS A 22 6.767 2.536 1.634 1.00 0.00 S ATOM 0 H CYS A 22 4.710 5.323 2.435 1.00 0.00 H new ATOM 0 HA CYS A 22 4.607 3.983 -0.188 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.539 2.571 2.471 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.614 1.869 0.867 1.00 0.00 H new ATOM 344 N TYR A 23 2.132 3.186 0.638 1.00 0.00 N ATOM 345 CA TYR A 23 0.717 3.089 0.935 1.00 0.00 C ATOM 346 C TYR A 23 0.283 1.647 0.966 1.00 0.00 C ATOM 347 O TYR A 23 0.967 0.757 0.448 1.00 0.00 O ATOM 348 CB TYR A 23 -0.134 3.769 -0.138 1.00 0.00 C ATOM 349 CG TYR A 23 -0.103 3.122 -1.521 1.00 0.00 C ATOM 350 CD1 TYR A 23 -1.049 2.136 -1.865 1.00 0.00 C ATOM 351 CD2 TYR A 23 0.831 3.536 -2.485 1.00 0.00 C ATOM 352 CE1 TYR A 23 -1.096 1.609 -3.168 1.00 0.00 C ATOM 353 CE2 TYR A 23 0.738 3.062 -3.807 1.00 0.00 C ATOM 354 CZ TYR A 23 -0.226 2.102 -4.151 1.00 0.00 C ATOM 355 OH TYR A 23 -0.274 1.626 -5.428 1.00 0.00 O ATOM 0 H TYR A 23 2.454 2.514 -0.058 1.00 0.00 H new ATOM 0 HA TYR A 23 0.573 3.575 1.900 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.168 3.794 0.207 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.195 4.804 -0.234 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -1.746 1.781 -1.120 1.00 0.00 H new ATOM 0 HD2 TYR A 23 1.622 4.219 -2.211 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.800 0.827 -3.411 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.413 3.439 -4.561 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.993 0.964 -5.504 1.00 0.00 H new ATOM 365 N LYS A 24 -0.913 1.480 1.517 1.00 0.00 N ATOM 366 CA LYS A 24 -1.662 0.247 1.450 1.00 0.00 C ATOM 367 C LYS A 24 -3.074 0.652 1.016 1.00 0.00 C ATOM 368 O LYS A 24 -3.682 1.552 1.601 1.00 0.00 O ATOM 369 CB LYS A 24 -1.570 -0.563 2.751 1.00 0.00 C ATOM 370 CG LYS A 24 -2.090 0.162 3.988 1.00 0.00 C ATOM 371 CD LYS A 24 -2.052 -0.735 5.231 1.00 0.00 C ATOM 372 CE LYS A 24 -0.630 -1.137 5.646 1.00 0.00 C ATOM 373 NZ LYS A 24 -0.637 -1.870 6.923 1.00 0.00 N ATOM 0 H LYS A 24 -1.393 2.218 2.032 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.254 -0.456 0.724 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.130 -1.490 2.627 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.529 -0.839 2.919 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.490 1.055 4.165 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.113 0.495 3.811 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.532 -0.215 6.060 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.635 -1.636 5.039 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.183 -1.758 4.869 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.009 -0.246 5.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.259 -2.387 7.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.746 -1.197 7.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.429 -2.544 6.932 1.00 0.00 H new ATOM 387 N MET A 25 -3.529 0.062 -0.089 1.00 0.00 N ATOM 388 CA MET A 25 -4.823 0.323 -0.706 1.00 0.00 C ATOM 389 C MET A 25 -5.800 -0.791 -0.353 1.00 0.00 C ATOM 390 O MET A 25 -5.485 -1.970 -0.517 1.00 0.00 O ATOM 391 CB MET A 25 -4.685 0.476 -2.217 1.00 0.00 C ATOM 392 CG MET A 25 -6.018 0.877 -2.868 1.00 0.00 C ATOM 393 SD MET A 25 -5.921 1.510 -4.564 1.00 0.00 S ATOM 394 CE MET A 25 -5.806 -0.023 -5.508 1.00 0.00 C ATOM 0 H MET A 25 -2.984 -0.636 -0.595 1.00 0.00 H new ATOM 0 HA MET A 25 -5.214 1.263 -0.317 1.00 0.00 H new ATOM 0 HB2 MET A 25 -3.929 1.229 -2.440 1.00 0.00 H new ATOM 0 HB3 MET A 25 -4.336 -0.462 -2.648 1.00 0.00 H new ATOM 0 HG2 MET A 25 -6.677 0.008 -2.863 1.00 0.00 H new ATOM 0 HG3 MET A 25 -6.489 1.637 -2.245 1.00 0.00 H new ATOM 0 HE1 MET A 25 -4.939 0.020 -6.167 1.00 0.00 H new ATOM 0 HE2 MET A 25 -5.701 -0.865 -4.824 1.00 0.00 H new ATOM 0 HE3 MET A 25 -6.709 -0.151 -6.105 1.00 0.00 H new ATOM 404 N PHE A 26 -6.990 -0.404 0.105 1.00 0.00 N ATOM 405 CA PHE A 26 -8.061 -1.289 0.526 1.00 0.00 C ATOM 406 C PHE A 26 -9.365 -0.856 -0.136 1.00 0.00 C ATOM 407 O PHE A 26 -9.470 0.270 -0.627 1.00 0.00 O ATOM 408 CB PHE A 26 -8.184 -1.217 2.055 1.00 0.00 C ATOM 409 CG PHE A 26 -8.362 0.188 2.610 1.00 0.00 C ATOM 410 CD1 PHE A 26 -7.241 0.993 2.891 1.00 0.00 C ATOM 411 CD2 PHE A 26 -9.652 0.694 2.856 1.00 0.00 C ATOM 412 CE1 PHE A 26 -7.417 2.281 3.423 1.00 0.00 C ATOM 413 CE2 PHE A 26 -9.823 1.945 3.470 1.00 0.00 C ATOM 414 CZ PHE A 26 -8.701 2.738 3.761 1.00 0.00 C ATOM 0 H PHE A 26 -7.239 0.581 0.194 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.846 -2.316 0.229 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -9.032 -1.827 2.367 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -7.292 -1.659 2.499 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -6.246 0.620 2.697 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -10.518 0.115 2.570 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -6.561 2.923 3.573 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -10.814 2.296 3.718 1.00 0.00 H new ATOM 0 HZ PHE A 26 -8.825 3.696 4.243 1.00 0.00 H new ATOM 424 N ILE A 27 -10.360 -1.747 -0.172 1.00 0.00 N ATOM 425 CA ILE A 27 -11.679 -1.376 -0.666 1.00 0.00 C ATOM 426 C ILE A 27 -12.308 -0.569 0.469 1.00 0.00 C ATOM 427 O ILE A 27 -12.360 -1.036 1.603 1.00 0.00 O ATOM 428 CB ILE A 27 -12.498 -2.611 -1.075 1.00 0.00 C ATOM 429 CG1 ILE A 27 -11.888 -3.201 -2.357 1.00 0.00 C ATOM 430 CG2 ILE A 27 -13.966 -2.231 -1.318 1.00 0.00 C ATOM 431 CD1 ILE A 27 -12.631 -4.437 -2.866 1.00 0.00 C ATOM 0 H ILE A 27 -10.275 -2.717 0.132 1.00 0.00 H new ATOM 0 HA ILE A 27 -11.636 -0.783 -1.579 1.00 0.00 H new ATOM 0 HB ILE A 27 -12.469 -3.348 -0.273 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -11.889 -2.439 -3.136 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -10.847 -3.463 -2.169 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -14.529 -3.119 -1.606 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -14.390 -1.814 -0.405 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -14.023 -1.490 -2.116 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -12.149 -4.803 -3.773 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -12.608 -5.215 -2.103 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -13.666 -4.175 -3.085 1.00 0.00 H new ATOM 443 N ARG A 28 -12.769 0.642 0.160 1.00 0.00 N ATOM 444 CA ARG A 28 -13.256 1.628 1.116 1.00 0.00 C ATOM 445 C ARG A 28 -14.186 1.045 2.179 1.00 0.00 C ATOM 446 O ARG A 28 -14.025 1.325 3.364 1.00 0.00 O ATOM 447 CB ARG A 28 -13.909 2.781 0.341 1.00 0.00 C ATOM 448 CG ARG A 28 -13.983 4.057 1.194 1.00 0.00 C ATOM 449 CD ARG A 28 -14.339 5.301 0.370 1.00 0.00 C ATOM 450 NE ARG A 28 -13.366 5.544 -0.710 1.00 0.00 N ATOM 451 CZ ARG A 28 -13.253 6.681 -1.410 1.00 0.00 C ATOM 452 NH1 ARG A 28 -14.119 7.683 -1.226 1.00 0.00 N ATOM 453 NH2 ARG A 28 -12.253 6.805 -2.287 1.00 0.00 N ATOM 0 H ARG A 28 -12.814 0.974 -0.803 1.00 0.00 H new ATOM 0 HA ARG A 28 -12.403 2.002 1.683 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -13.339 2.980 -0.567 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -14.912 2.490 0.030 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -14.727 3.921 1.979 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -13.024 4.215 1.687 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -15.334 5.180 -0.059 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -14.378 6.171 1.025 1.00 0.00 H new ATOM 0 HE ARG A 28 -12.726 4.785 -0.944 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -14.875 7.586 -0.548 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -14.024 8.544 -1.764 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -11.590 6.041 -2.416 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -12.153 7.664 -2.828 1.00 0.00 H new ATOM 467 N THR A 29 -15.167 0.252 1.755 1.00 0.00 N ATOM 468 CA THR A 29 -16.102 -0.401 2.654 1.00 0.00 C ATOM 469 C THR A 29 -15.357 -1.463 3.463 1.00 0.00 C ATOM 470 O THR A 29 -15.309 -1.421 4.694 1.00 0.00 O ATOM 471 CB THR A 29 -17.219 -1.033 1.810 1.00 0.00 C ATOM 472 OG1 THR A 29 -16.636 -1.740 0.730 1.00 0.00 O ATOM 473 CG2 THR A 29 -18.148 0.044 1.241 1.00 0.00 C ATOM 0 H THR A 29 -15.333 0.046 0.770 1.00 0.00 H new ATOM 0 HA THR A 29 -16.542 0.313 3.350 1.00 0.00 H new ATOM 0 HB THR A 29 -17.798 -1.702 2.446 1.00 0.00 H new ATOM 0 HG1 THR A 29 -17.342 -2.148 0.187 1.00 0.00 H new ATOM 0 HG21 THR A 29 -18.931 -0.428 0.647 1.00 0.00 H new ATOM 0 HG22 THR A 29 -18.601 0.603 2.060 1.00 0.00 H new ATOM 0 HG23 THR A 29 -17.574 0.724 0.611 1.00 0.00 H new ATOM 481 N HIS A 30 -14.771 -2.426 2.751 1.00 0.00 N ATOM 482 CA HIS A 30 -14.032 -3.547 3.302 1.00 0.00 C ATOM 483 C HIS A 30 -12.637 -3.094 3.745 1.00 0.00 C ATOM 484 O HIS A 30 -11.612 -3.594 3.285 1.00 0.00 O ATOM 485 CB HIS A 30 -13.990 -4.661 2.251 1.00 0.00 C ATOM 486 CG HIS A 30 -15.337 -4.976 1.654 1.00 0.00 C ATOM 487 ND1 HIS A 30 -16.502 -5.010 2.406 1.00 0.00 N ATOM 488 CD2 HIS A 30 -15.731 -5.229 0.363 1.00 0.00 C ATOM 489 CE1 HIS A 30 -17.516 -5.248 1.558 1.00 0.00 C ATOM 490 NE2 HIS A 30 -17.113 -5.382 0.294 1.00 0.00 N ATOM 0 H HIS A 30 -14.804 -2.441 1.732 1.00 0.00 H new ATOM 0 HA HIS A 30 -14.524 -3.938 4.193 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -13.307 -4.371 1.453 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -13.583 -5.564 2.706 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -15.062 -5.299 -0.482 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -18.548 -5.323 1.867 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -17.685 -5.556 -0.532 1.00 0.00 H new ATOM 498 N ARG A 31 -12.612 -2.154 4.685 1.00 0.00 N ATOM 499 CA ARG A 31 -11.420 -1.570 5.271 1.00 0.00 C ATOM 500 C ARG A 31 -10.415 -2.627 5.732 1.00 0.00 C ATOM 501 O ARG A 31 -9.209 -2.418 5.625 1.00 0.00 O ATOM 502 CB ARG A 31 -11.867 -0.635 6.402 1.00 0.00 C ATOM 503 CG ARG A 31 -12.728 -1.344 7.462 1.00 0.00 C ATOM 504 CD ARG A 31 -13.755 -0.386 8.072 1.00 0.00 C ATOM 505 NE ARG A 31 -14.661 -1.102 8.979 1.00 0.00 N ATOM 506 CZ ARG A 31 -15.673 -1.900 8.600 1.00 0.00 C ATOM 507 NH1 ARG A 31 -15.982 -2.079 7.310 1.00 0.00 N ATOM 508 NH2 ARG A 31 -16.385 -2.534 9.535 1.00 0.00 N ATOM 0 H ARG A 31 -13.469 -1.762 5.075 1.00 0.00 H new ATOM 0 HA ARG A 31 -10.879 -0.996 4.518 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -10.987 -0.208 6.883 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -12.432 0.195 5.978 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -13.242 -2.192 7.009 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -12.087 -1.743 8.248 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -13.241 0.407 8.615 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -14.330 0.092 7.279 1.00 0.00 H new ATOM 0 HE ARG A 31 -14.509 -0.984 9.981 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -15.444 -1.603 6.586 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -16.756 -2.691 7.051 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -16.157 -2.409 10.521 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -17.156 -3.143 9.263 1.00 0.00 H new ATOM 522 N GLU A 32 -10.898 -3.782 6.198 1.00 0.00 N ATOM 523 CA GLU A 32 -10.066 -4.872 6.678 1.00 0.00 C ATOM 524 C GLU A 32 -9.561 -5.812 5.579 1.00 0.00 C ATOM 525 O GLU A 32 -9.036 -6.884 5.869 1.00 0.00 O ATOM 526 CB GLU A 32 -10.834 -5.628 7.770 1.00 0.00 C ATOM 527 CG GLU A 32 -12.134 -6.293 7.284 1.00 0.00 C ATOM 528 CD GLU A 32 -13.346 -5.371 7.372 1.00 0.00 C ATOM 529 OE1 GLU A 32 -13.563 -4.638 6.384 1.00 0.00 O ATOM 530 OE2 GLU A 32 -14.020 -5.401 8.424 1.00 0.00 O ATOM 0 H GLU A 32 -11.897 -3.982 6.250 1.00 0.00 H new ATOM 0 HA GLU A 32 -9.156 -4.436 7.089 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -10.183 -6.394 8.192 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -11.074 -4.934 8.576 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -12.005 -6.617 6.251 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -12.322 -7.188 7.878 1.00 0.00 H new ATOM 537 N TYR A 33 -9.709 -5.399 4.327 1.00 0.00 N ATOM 538 CA TYR A 33 -9.251 -6.116 3.146 1.00 0.00 C ATOM 539 C TYR A 33 -8.294 -5.218 2.365 1.00 0.00 C ATOM 540 O TYR A 33 -8.718 -4.334 1.618 1.00 0.00 O ATOM 541 CB TYR A 33 -10.438 -6.557 2.276 1.00 0.00 C ATOM 542 CG TYR A 33 -10.027 -7.051 0.898 1.00 0.00 C ATOM 543 CD1 TYR A 33 -9.151 -8.146 0.776 1.00 0.00 C ATOM 544 CD2 TYR A 33 -10.379 -6.311 -0.248 1.00 0.00 C ATOM 545 CE1 TYR A 33 -8.629 -8.495 -0.482 1.00 0.00 C ATOM 546 CE2 TYR A 33 -9.872 -6.674 -1.507 1.00 0.00 C ATOM 547 CZ TYR A 33 -8.993 -7.764 -1.623 1.00 0.00 C ATOM 548 OH TYR A 33 -8.483 -8.106 -2.840 1.00 0.00 O ATOM 0 H TYR A 33 -10.171 -4.519 4.098 1.00 0.00 H new ATOM 0 HA TYR A 33 -8.726 -7.021 3.450 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -10.981 -7.350 2.791 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -11.127 -5.720 2.163 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -8.879 -8.719 1.650 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -11.041 -5.462 -0.158 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -7.947 -9.327 -0.570 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -10.158 -6.115 -2.386 1.00 0.00 H new ATOM 0 HH TYR A 33 -8.836 -7.500 -3.525 1.00 0.00 H new ATOM 558 N ILE A 34 -6.991 -5.459 2.524 1.00 0.00 N ATOM 559 CA ILE A 34 -5.973 -4.737 1.781 1.00 0.00 C ATOM 560 C ILE A 34 -5.932 -5.386 0.398 1.00 0.00 C ATOM 561 O ILE A 34 -5.714 -6.589 0.282 1.00 0.00 O ATOM 562 CB ILE A 34 -4.609 -4.816 2.487 1.00 0.00 C ATOM 563 CG1 ILE A 34 -4.677 -4.435 3.980 1.00 0.00 C ATOM 564 CG2 ILE A 34 -3.618 -3.902 1.753 1.00 0.00 C ATOM 565 CD1 ILE A 34 -5.356 -3.094 4.278 1.00 0.00 C ATOM 0 H ILE A 34 -6.620 -6.157 3.169 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.205 -3.674 1.709 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.278 -5.854 2.451 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.209 -5.221 4.516 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.663 -4.408 4.379 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.646 -3.950 2.245 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.518 -4.231 0.719 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.985 -2.876 1.774 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.354 -2.916 5.353 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.814 -2.292 3.777 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.384 -3.118 3.916 1.00 0.00 H new ATOM 577 N SER A 35 -6.183 -4.597 -0.642 1.00 0.00 N ATOM 578 CA SER A 35 -6.248 -5.040 -2.022 1.00 0.00 C ATOM 579 C SER A 35 -4.887 -4.938 -2.703 1.00 0.00 C ATOM 580 O SER A 35 -4.508 -5.814 -3.477 1.00 0.00 O ATOM 581 CB SER A 35 -7.271 -4.166 -2.755 1.00 0.00 C ATOM 582 OG SER A 35 -8.364 -3.874 -1.903 1.00 0.00 O ATOM 0 H SER A 35 -6.352 -3.596 -0.538 1.00 0.00 H new ATOM 0 HA SER A 35 -6.547 -6.088 -2.051 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.800 -3.240 -3.084 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.624 -4.679 -3.649 1.00 0.00 H new ATOM 0 HG SER A 35 -8.877 -4.692 -1.737 1.00 0.00 H new ATOM 588 N GLU A 36 -4.150 -3.858 -2.433 1.00 0.00 N ATOM 589 CA GLU A 36 -2.861 -3.602 -3.055 1.00 0.00 C ATOM 590 C GLU A 36 -2.003 -2.796 -2.087 1.00 0.00 C ATOM 591 O GLU A 36 -2.514 -2.297 -1.092 1.00 0.00 O ATOM 592 CB GLU A 36 -3.116 -2.844 -4.372 1.00 0.00 C ATOM 593 CG GLU A 36 -1.873 -2.297 -5.093 1.00 0.00 C ATOM 594 CD GLU A 36 -2.250 -1.501 -6.336 1.00 0.00 C ATOM 595 OE1 GLU A 36 -2.711 -2.140 -7.306 1.00 0.00 O ATOM 596 OE2 GLU A 36 -2.083 -0.261 -6.279 1.00 0.00 O ATOM 0 H GLU A 36 -4.438 -3.136 -1.772 1.00 0.00 H new ATOM 0 HA GLU A 36 -2.327 -4.525 -3.282 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -3.642 -3.511 -5.055 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -3.785 -2.010 -4.163 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.307 -1.662 -4.412 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -1.221 -3.124 -5.374 1.00 0.00 H new ATOM 603 N ARG A 37 -0.703 -2.694 -2.351 1.00 0.00 N ATOM 604 CA ARG A 37 0.234 -1.853 -1.626 1.00 0.00 C ATOM 605 C ARG A 37 1.167 -1.205 -2.642 1.00 0.00 C ATOM 606 O ARG A 37 1.262 -1.693 -3.768 1.00 0.00 O ATOM 607 CB ARG A 37 1.025 -2.684 -0.614 1.00 0.00 C ATOM 608 CG ARG A 37 0.300 -2.778 0.722 1.00 0.00 C ATOM 609 CD ARG A 37 0.778 -3.945 1.586 1.00 0.00 C ATOM 610 NE ARG A 37 0.003 -4.019 2.829 1.00 0.00 N ATOM 611 CZ ARG A 37 0.385 -4.698 3.920 1.00 0.00 C ATOM 612 NH1 ARG A 37 1.493 -5.441 3.922 1.00 0.00 N ATOM 613 NH2 ARG A 37 -0.323 -4.620 5.048 1.00 0.00 N ATOM 0 H ARG A 37 -0.260 -3.217 -3.106 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.301 -1.083 -1.069 1.00 0.00 H new ATOM 0 HB2 ARG A 37 1.187 -3.686 -1.012 1.00 0.00 H new ATOM 0 HB3 ARG A 37 2.008 -2.238 -0.465 1.00 0.00 H new ATOM 0 HG2 ARG A 37 0.441 -1.847 1.271 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -0.770 -2.883 0.541 1.00 0.00 H new ATOM 0 HD2 ARG A 37 0.678 -4.879 1.033 1.00 0.00 H new ATOM 0 HD3 ARG A 37 1.836 -3.823 1.818 1.00 0.00 H new ATOM 0 HE ARG A 37 -0.886 -3.520 2.866 1.00 0.00 H new ATOM 0 HH11 ARG A 37 2.069 -5.501 3.082 1.00 0.00 H new ATOM 0 HH12 ARG A 37 1.765 -5.949 4.764 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -1.162 -4.041 5.085 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -0.026 -5.140 5.874 1.00 0.00 H new ATOM 627 N GLY A 38 1.836 -0.109 -2.271 1.00 0.00 N ATOM 628 CA GLY A 38 2.766 0.501 -3.220 1.00 0.00 C ATOM 629 C GLY A 38 3.541 1.720 -2.720 1.00 0.00 C ATOM 630 O GLY A 38 3.487 2.070 -1.541 1.00 0.00 O ATOM 0 H GLY A 38 1.758 0.354 -1.366 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.485 -0.258 -3.531 1.00 0.00 H new ATOM 0 HA3 GLY A 38 2.206 0.792 -4.109 1.00 0.00 H new ATOM 634 N CYS A 39 4.261 2.346 -3.660 1.00 0.00 N ATOM 635 CA CYS A 39 5.148 3.498 -3.502 1.00 0.00 C ATOM 636 C CYS A 39 4.397 4.826 -3.376 1.00 0.00 C ATOM 637 O CYS A 39 3.319 4.956 -3.947 1.00 0.00 O ATOM 638 CB CYS A 39 6.000 3.643 -4.776 1.00 0.00 C ATOM 639 SG CYS A 39 6.954 2.238 -5.402 1.00 0.00 S ATOM 0 H CYS A 39 4.233 2.031 -4.630 1.00 0.00 H new ATOM 0 HA CYS A 39 5.725 3.313 -2.596 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.332 3.962 -5.576 1.00 0.00 H new ATOM 0 HB3 CYS A 39 6.702 4.459 -4.603 1.00 0.00 H new ATOM 644 N GLY A 40 5.006 5.818 -2.707 1.00 0.00 N ATOM 645 CA GLY A 40 4.546 7.201 -2.564 1.00 0.00 C ATOM 646 C GLY A 40 3.064 7.429 -2.806 1.00 0.00 C ATOM 647 O GLY A 40 2.600 7.854 -3.861 1.00 0.00 O ATOM 0 H GLY A 40 5.889 5.661 -2.222 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.788 7.543 -1.558 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.109 7.826 -3.257 1.00 0.00 H new ATOM 651 N CYS A 41 2.380 7.155 -1.720 1.00 0.00 N ATOM 652 CA CYS A 41 0.944 7.149 -1.492 1.00 0.00 C ATOM 653 C CYS A 41 0.111 8.134 -2.321 1.00 0.00 C ATOM 654 O CYS A 41 0.013 9.305 -1.956 1.00 0.00 O ATOM 655 CB CYS A 41 0.701 7.426 -0.014 1.00 0.00 C ATOM 656 SG CYS A 41 -1.027 7.220 0.462 1.00 0.00 S ATOM 0 H CYS A 41 2.875 6.898 -0.866 1.00 0.00 H new ATOM 0 HA CYS A 41 0.606 6.165 -1.816 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.320 6.756 0.583 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.018 8.443 0.217 1.00 0.00 H new ATOM 661 N PRO A 42 -0.532 7.671 -3.407 1.00 0.00 N ATOM 662 CA PRO A 42 -1.466 8.473 -4.166 1.00 0.00 C ATOM 663 C PRO A 42 -2.868 8.281 -3.590 1.00 0.00 C ATOM 664 O PRO A 42 -3.116 7.381 -2.784 1.00 0.00 O ATOM 665 CB PRO A 42 -1.403 7.932 -5.590 1.00 0.00 C ATOM 666 CG PRO A 42 -1.127 6.441 -5.371 1.00 0.00 C ATOM 667 CD PRO A 42 -0.358 6.376 -4.047 1.00 0.00 C ATOM 0 HA PRO A 42 -1.229 9.536 -4.133 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -2.337 8.096 -6.127 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -0.613 8.409 -6.170 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -2.054 5.871 -5.318 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -0.541 6.023 -6.190 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -0.741 5.575 -3.414 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.698 6.167 -4.221 1.00 0.00 H new ATOM 675 N THR A 43 -3.804 9.119 -4.025 1.00 0.00 N ATOM 676 CA THR A 43 -5.198 8.994 -3.626 1.00 0.00 C ATOM 677 C THR A 43 -5.833 7.883 -4.469 1.00 0.00 C ATOM 678 O THR A 43 -5.424 7.665 -5.608 1.00 0.00 O ATOM 679 CB THR A 43 -5.928 10.325 -3.848 1.00 0.00 C ATOM 680 OG1 THR A 43 -5.032 11.402 -3.657 1.00 0.00 O ATOM 681 CG2 THR A 43 -7.104 10.486 -2.879 1.00 0.00 C ATOM 0 H THR A 43 -3.618 9.897 -4.658 1.00 0.00 H new ATOM 0 HA THR A 43 -5.272 8.744 -2.568 1.00 0.00 H new ATOM 0 HB THR A 43 -6.311 10.326 -4.869 1.00 0.00 H new ATOM 0 HG1 THR A 43 -5.503 12.249 -3.802 1.00 0.00 H new ATOM 0 HG21 THR A 43 -7.599 11.439 -3.063 1.00 0.00 H new ATOM 0 HG22 THR A 43 -7.814 9.673 -3.030 1.00 0.00 H new ATOM 0 HG23 THR A 43 -6.736 10.460 -1.853 1.00 0.00 H new ATOM 689 N ALA A 44 -6.838 7.199 -3.923 1.00 0.00 N ATOM 690 CA ALA A 44 -7.556 6.130 -4.602 1.00 0.00 C ATOM 691 C ALA A 44 -9.048 6.435 -4.524 1.00 0.00 C ATOM 692 O ALA A 44 -9.566 6.729 -3.448 1.00 0.00 O ATOM 693 CB ALA A 44 -7.216 4.790 -3.955 1.00 0.00 C ATOM 0 H ALA A 44 -7.179 7.379 -2.979 1.00 0.00 H new ATOM 0 HA ALA A 44 -7.264 6.067 -5.650 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -7.755 3.992 -4.466 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -6.144 4.610 -4.032 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -7.506 4.809 -2.904 1.00 0.00 H new ATOM 699 N MET A 45 -9.720 6.429 -5.676 1.00 0.00 N ATOM 700 CA MET A 45 -11.134 6.721 -5.781 1.00 0.00 C ATOM 701 C MET A 45 -11.961 5.479 -5.449 1.00 0.00 C ATOM 702 O MET A 45 -11.476 4.348 -5.531 1.00 0.00 O ATOM 703 CB MET A 45 -11.429 7.201 -7.206 1.00 0.00 C ATOM 704 CG MET A 45 -10.716 8.516 -7.553 1.00 0.00 C ATOM 705 SD MET A 45 -11.187 9.959 -6.559 1.00 0.00 S ATOM 706 CE MET A 45 -9.727 10.131 -5.508 1.00 0.00 C ATOM 0 H MET A 45 -9.282 6.216 -6.572 1.00 0.00 H new ATOM 0 HA MET A 45 -11.405 7.501 -5.069 1.00 0.00 H new ATOM 0 HB2 MET A 45 -11.124 6.430 -7.914 1.00 0.00 H new ATOM 0 HB3 MET A 45 -12.504 7.335 -7.324 1.00 0.00 H new ATOM 0 HG2 MET A 45 -9.642 8.363 -7.449 1.00 0.00 H new ATOM 0 HG3 MET A 45 -10.906 8.744 -8.602 1.00 0.00 H new ATOM 0 HE1 MET A 45 -9.860 10.979 -4.836 1.00 0.00 H new ATOM 0 HE2 MET A 45 -9.591 9.222 -4.923 1.00 0.00 H new ATOM 0 HE3 MET A 45 -8.848 10.297 -6.131 1.00 0.00 H new ATOM 716 N TRP A 46 -13.228 5.704 -5.090 1.00 0.00 N ATOM 717 CA TRP A 46 -14.166 4.642 -4.775 1.00 0.00 C ATOM 718 C TRP A 46 -14.213 3.680 -5.976 1.00 0.00 C ATOM 719 O TRP A 46 -14.176 4.152 -7.113 1.00 0.00 O ATOM 720 CB TRP A 46 -15.532 5.276 -4.481 1.00 0.00 C ATOM 721 CG TRP A 46 -16.481 4.457 -3.669 1.00 0.00 C ATOM 722 CD1 TRP A 46 -16.225 3.860 -2.484 1.00 0.00 C ATOM 723 CD2 TRP A 46 -17.864 4.151 -3.972 1.00 0.00 C ATOM 724 NE1 TRP A 46 -17.326 3.131 -2.080 1.00 0.00 N ATOM 725 CE2 TRP A 46 -18.379 3.294 -2.959 1.00 0.00 C ATOM 726 CE3 TRP A 46 -18.729 4.526 -5.013 1.00 0.00 C ATOM 727 CZ2 TRP A 46 -19.695 2.809 -2.995 1.00 0.00 C ATOM 728 CZ3 TRP A 46 -20.053 4.050 -5.061 1.00 0.00 C ATOM 729 CH2 TRP A 46 -20.534 3.189 -4.057 1.00 0.00 C ATOM 0 H TRP A 46 -13.627 6.639 -5.011 1.00 0.00 H new ATOM 0 HA TRP A 46 -13.866 4.074 -3.895 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -15.366 6.221 -3.963 1.00 0.00 H new ATOM 0 HB3 TRP A 46 -16.011 5.513 -5.431 1.00 0.00 H new ATOM 0 HD1 TRP A 46 -15.298 3.941 -1.935 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -17.358 2.549 -1.243 1.00 0.00 H new ATOM 0 HE3 TRP A 46 -18.373 5.189 -5.788 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 -20.058 2.153 -2.218 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 -20.702 4.347 -5.871 1.00 0.00 H new ATOM 0 HH2 TRP A 46 -21.548 2.820 -4.102 1.00 0.00 H new ATOM 740 N PRO A 47 -14.278 2.351 -5.786 1.00 0.00 N ATOM 741 CA PRO A 47 -14.486 1.637 -4.535 1.00 0.00 C ATOM 742 C PRO A 47 -13.254 1.549 -3.626 1.00 0.00 C ATOM 743 O PRO A 47 -13.377 1.024 -2.522 1.00 0.00 O ATOM 744 CB PRO A 47 -14.937 0.238 -4.964 1.00 0.00 C ATOM 745 CG PRO A 47 -14.175 0.023 -6.269 1.00 0.00 C ATOM 746 CD PRO A 47 -14.231 1.414 -6.898 1.00 0.00 C ATOM 0 HA PRO A 47 -15.213 2.173 -3.925 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -14.683 -0.515 -4.218 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -16.016 0.188 -5.112 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -13.150 -0.306 -6.095 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -14.648 -0.730 -6.899 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -13.358 1.595 -7.525 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -15.109 1.520 -7.536 1.00 0.00 H new ATOM 754 N TYR A 48 -12.083 2.045 -4.034 1.00 0.00 N ATOM 755 CA TYR A 48 -10.875 1.930 -3.227 1.00 0.00 C ATOM 756 C TYR A 48 -10.625 3.152 -2.356 1.00 0.00 C ATOM 757 O TYR A 48 -11.239 4.206 -2.517 1.00 0.00 O ATOM 758 CB TYR A 48 -9.662 1.735 -4.142 1.00 0.00 C ATOM 759 CG TYR A 48 -9.672 0.404 -4.863 1.00 0.00 C ATOM 760 CD1 TYR A 48 -9.401 -0.780 -4.152 1.00 0.00 C ATOM 761 CD2 TYR A 48 -10.052 0.334 -6.217 1.00 0.00 C ATOM 762 CE1 TYR A 48 -9.503 -2.024 -4.794 1.00 0.00 C ATOM 763 CE2 TYR A 48 -10.143 -0.912 -6.860 1.00 0.00 C ATOM 764 CZ TYR A 48 -9.870 -2.092 -6.146 1.00 0.00 C ATOM 765 OH TYR A 48 -9.963 -3.306 -6.758 1.00 0.00 O ATOM 0 H TYR A 48 -11.950 2.530 -4.921 1.00 0.00 H new ATOM 0 HA TYR A 48 -11.020 1.073 -2.570 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -9.635 2.540 -4.877 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -8.751 1.814 -3.549 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -9.114 -0.731 -3.112 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -10.274 1.240 -6.762 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -9.298 -2.931 -4.245 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -10.422 -0.963 -7.902 1.00 0.00 H new ATOM 0 HH TYR A 48 -10.229 -3.181 -7.693 1.00 0.00 H new ATOM 775 N GLN A 49 -9.698 2.976 -1.416 1.00 0.00 N ATOM 776 CA GLN A 49 -9.156 4.040 -0.601 1.00 0.00 C ATOM 777 C GLN A 49 -7.751 3.603 -0.170 1.00 0.00 C ATOM 778 O GLN A 49 -7.507 2.419 0.061 1.00 0.00 O ATOM 779 CB GLN A 49 -10.066 4.350 0.596 1.00 0.00 C ATOM 780 CG GLN A 49 -10.203 5.863 0.823 1.00 0.00 C ATOM 781 CD GLN A 49 -8.839 6.505 1.033 1.00 0.00 C ATOM 782 OE1 GLN A 49 -8.239 7.018 0.093 1.00 0.00 O ATOM 783 NE2 GLN A 49 -8.291 6.394 2.236 1.00 0.00 N ATOM 0 H GLN A 49 -9.299 2.062 -1.202 1.00 0.00 H new ATOM 0 HA GLN A 49 -9.098 4.971 -1.166 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -11.051 3.916 0.427 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -9.661 3.882 1.493 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -10.697 6.320 -0.034 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -10.835 6.049 1.691 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -8.815 5.963 2.997 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -7.346 6.740 2.400 1.00 0.00 H new ATOM 792 N THR A 50 -6.824 4.554 -0.123 1.00 0.00 N ATOM 793 CA THR A 50 -5.432 4.378 0.261 1.00 0.00 C ATOM 794 C THR A 50 -5.140 5.002 1.625 1.00 0.00 C ATOM 795 O THR A 50 -5.581 6.115 1.912 1.00 0.00 O ATOM 796 CB THR A 50 -4.524 5.039 -0.794 1.00 0.00 C ATOM 797 OG1 THR A 50 -5.187 6.108 -1.441 1.00 0.00 O ATOM 798 CG2 THR A 50 -4.105 4.020 -1.849 1.00 0.00 C ATOM 0 H THR A 50 -7.038 5.521 -0.366 1.00 0.00 H new ATOM 0 HA THR A 50 -5.235 3.308 0.324 1.00 0.00 H new ATOM 0 HB THR A 50 -3.646 5.422 -0.274 1.00 0.00 H new ATOM 0 HG1 THR A 50 -4.537 6.634 -1.952 1.00 0.00 H new ATOM 0 HG21 THR A 50 -3.464 4.503 -2.587 1.00 0.00 H new ATOM 0 HG22 THR A 50 -3.560 3.206 -1.372 1.00 0.00 H new ATOM 0 HG23 THR A 50 -4.991 3.622 -2.343 1.00 0.00 H new ATOM 806 N GLU A 51 -4.383 4.289 2.467 1.00 0.00 N ATOM 807 CA GLU A 51 -3.849 4.827 3.712 1.00 0.00 C ATOM 808 C GLU A 51 -2.331 4.757 3.547 1.00 0.00 C ATOM 809 O GLU A 51 -1.799 3.749 3.075 1.00 0.00 O ATOM 810 CB GLU A 51 -4.390 4.128 4.966 1.00 0.00 C ATOM 811 CG GLU A 51 -4.106 2.631 4.963 1.00 0.00 C ATOM 812 CD GLU A 51 -4.910 1.859 6.005 1.00 0.00 C ATOM 813 OE1 GLU A 51 -5.249 2.472 7.040 1.00 0.00 O ATOM 814 OE2 GLU A 51 -5.159 0.662 5.747 1.00 0.00 O ATOM 0 H GLU A 51 -4.125 3.317 2.298 1.00 0.00 H new ATOM 0 HA GLU A 51 -4.172 5.854 3.883 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -3.942 4.578 5.852 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -5.466 4.291 5.034 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -4.326 2.229 3.974 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -3.043 2.470 5.143 1.00 0.00 H new ATOM 821 N CYS A 52 -1.659 5.865 3.855 1.00 0.00 N ATOM 822 CA CYS A 52 -0.238 6.053 3.644 1.00 0.00 C ATOM 823 C CYS A 52 0.580 5.754 4.897 1.00 0.00 C ATOM 824 O CYS A 52 0.034 5.642 5.993 1.00 0.00 O ATOM 825 CB CYS A 52 0.013 7.525 3.306 1.00 0.00 C ATOM 826 SG CYS A 52 -1.113 8.378 2.174 1.00 0.00 S ATOM 0 H CYS A 52 -2.110 6.679 4.272 1.00 0.00 H new ATOM 0 HA CYS A 52 0.062 5.373 2.846 1.00 0.00 H new ATOM 0 HB2 CYS A 52 0.018 8.080 4.244 1.00 0.00 H new ATOM 0 HB3 CYS A 52 1.017 7.599 2.887 1.00 0.00 H new ATOM 831 N CYS A 53 1.903 5.693 4.733 1.00 0.00 N ATOM 832 CA CYS A 53 2.872 5.578 5.815 1.00 0.00 C ATOM 833 C CYS A 53 4.229 6.027 5.281 1.00 0.00 C ATOM 834 O CYS A 53 4.396 6.157 4.068 1.00 0.00 O ATOM 835 CB CYS A 53 2.940 4.153 6.367 1.00 0.00 C ATOM 836 SG CYS A 53 3.532 2.913 5.201 1.00 0.00 S ATOM 0 H CYS A 53 2.340 5.724 3.812 1.00 0.00 H new ATOM 0 HA CYS A 53 2.567 6.213 6.647 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.591 4.149 7.241 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.946 3.864 6.709 1.00 0.00 H new ATOM 841 N LYS A 54 5.183 6.277 6.182 1.00 0.00 N ATOM 842 CA LYS A 54 6.540 6.692 5.888 1.00 0.00 C ATOM 843 C LYS A 54 7.511 5.685 6.502 1.00 0.00 C ATOM 844 O LYS A 54 7.263 5.217 7.613 1.00 0.00 O ATOM 845 CB LYS A 54 6.768 8.097 6.460 1.00 0.00 C ATOM 846 CG LYS A 54 6.191 8.318 7.866 1.00 0.00 C ATOM 847 CD LYS A 54 6.617 9.690 8.400 1.00 0.00 C ATOM 848 CE LYS A 54 6.035 9.923 9.798 1.00 0.00 C ATOM 849 NZ LYS A 54 6.437 11.234 10.337 1.00 0.00 N ATOM 0 H LYS A 54 5.012 6.188 7.184 1.00 0.00 H new ATOM 0 HA LYS A 54 6.708 6.725 4.811 1.00 0.00 H new ATOM 0 HB2 LYS A 54 7.840 8.294 6.487 1.00 0.00 H new ATOM 0 HB3 LYS A 54 6.326 8.827 5.782 1.00 0.00 H new ATOM 0 HG2 LYS A 54 5.103 8.253 7.836 1.00 0.00 H new ATOM 0 HG3 LYS A 54 6.539 7.533 8.538 1.00 0.00 H new ATOM 0 HD2 LYS A 54 7.705 9.751 8.437 1.00 0.00 H new ATOM 0 HD3 LYS A 54 6.277 10.473 7.722 1.00 0.00 H new ATOM 0 HE2 LYS A 54 4.947 9.864 9.755 1.00 0.00 H new ATOM 0 HE3 LYS A 54 6.371 9.133 10.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 6.027 11.361 11.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 7.474 11.280 10.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 6.094 11.988 9.708 1.00 0.00 H new ATOM 863 N GLY A 55 8.600 5.360 5.796 1.00 0.00 N ATOM 864 CA GLY A 55 9.631 4.453 6.293 1.00 0.00 C ATOM 865 C GLY A 55 9.765 3.180 5.459 1.00 0.00 C ATOM 866 O GLY A 55 8.825 2.737 4.795 1.00 0.00 O ATOM 0 H GLY A 55 8.788 5.722 4.861 1.00 0.00 H new ATOM 0 HA2 GLY A 55 10.588 4.974 6.306 1.00 0.00 H new ATOM 0 HA3 GLY A 55 9.402 4.182 7.324 1.00 0.00 H new ATOM 870 N ASP A 56 10.960 2.580 5.496 1.00 0.00 N ATOM 871 CA ASP A 56 11.267 1.377 4.744 1.00 0.00 C ATOM 872 C ASP A 56 10.347 0.256 5.208 1.00 0.00 C ATOM 873 O ASP A 56 10.298 -0.056 6.395 1.00 0.00 O ATOM 874 CB ASP A 56 12.741 0.995 4.926 1.00 0.00 C ATOM 875 CG ASP A 56 13.648 1.871 4.073 1.00 0.00 C ATOM 876 OD1 ASP A 56 13.608 1.694 2.835 1.00 0.00 O ATOM 877 OD2 ASP A 56 14.315 2.749 4.660 1.00 0.00 O ATOM 0 H ASP A 56 11.741 2.925 6.055 1.00 0.00 H new ATOM 0 HA ASP A 56 11.103 1.554 3.681 1.00 0.00 H new ATOM 0 HB2 ASP A 56 13.018 1.094 5.976 1.00 0.00 H new ATOM 0 HB3 ASP A 56 12.884 -0.051 4.656 1.00 0.00 H new ATOM 882 N ARG A 57 9.611 -0.325 4.260 1.00 0.00 N ATOM 883 CA ARG A 57 8.631 -1.377 4.498 1.00 0.00 C ATOM 884 C ARG A 57 7.594 -0.952 5.551 1.00 0.00 C ATOM 885 O ARG A 57 7.053 -1.801 6.256 1.00 0.00 O ATOM 886 CB ARG A 57 9.341 -2.682 4.905 1.00 0.00 C ATOM 887 CG ARG A 57 10.080 -3.329 3.731 1.00 0.00 C ATOM 888 CD ARG A 57 10.526 -4.747 4.107 1.00 0.00 C ATOM 889 NE ARG A 57 11.030 -5.478 2.937 1.00 0.00 N ATOM 890 CZ ARG A 57 12.307 -5.602 2.554 1.00 0.00 C ATOM 891 NH1 ARG A 57 13.293 -4.995 3.223 1.00 0.00 N ATOM 892 NH2 ARG A 57 12.574 -6.342 1.475 1.00 0.00 N ATOM 0 H ARG A 57 9.685 -0.066 3.276 1.00 0.00 H new ATOM 0 HA ARG A 57 8.089 -1.556 3.570 1.00 0.00 H new ATOM 0 HB2 ARG A 57 10.049 -2.473 5.707 1.00 0.00 H new ATOM 0 HB3 ARG A 57 8.608 -3.384 5.302 1.00 0.00 H new ATOM 0 HG2 ARG A 57 9.430 -3.364 2.857 1.00 0.00 H new ATOM 0 HG3 ARG A 57 10.947 -2.726 3.460 1.00 0.00 H new ATOM 0 HD2 ARG A 57 11.304 -4.695 4.869 1.00 0.00 H new ATOM 0 HD3 ARG A 57 9.688 -5.290 4.544 1.00 0.00 H new ATOM 0 HE ARG A 57 10.333 -5.941 2.354 1.00 0.00 H new ATOM 0 HH11 ARG A 57 13.079 -4.425 4.041 1.00 0.00 H new ATOM 0 HH12 ARG A 57 14.259 -5.102 2.915 1.00 0.00 H new ATOM 0 HH21 ARG A 57 11.815 -6.795 0.966 1.00 0.00 H new ATOM 0 HH22 ARG A 57 13.537 -6.455 1.159 1.00 0.00 H new ATOM 906 N CYS A 58 7.273 0.344 5.655 1.00 0.00 N ATOM 907 CA CYS A 58 6.289 0.797 6.629 1.00 0.00 C ATOM 908 C CYS A 58 4.907 0.205 6.352 1.00 0.00 C ATOM 909 O CYS A 58 4.150 -0.051 7.285 1.00 0.00 O ATOM 910 CB CYS A 58 6.225 2.324 6.636 1.00 0.00 C ATOM 911 SG CYS A 58 5.603 3.117 5.130 1.00 0.00 S ATOM 0 H CYS A 58 7.678 1.084 5.082 1.00 0.00 H new ATOM 0 HA CYS A 58 6.604 0.447 7.612 1.00 0.00 H new ATOM 0 HB2 CYS A 58 5.595 2.635 7.470 1.00 0.00 H new ATOM 0 HB3 CYS A 58 7.227 2.706 6.833 1.00 0.00 H new ATOM 916 N ASN A 59 4.565 -0.030 5.084 1.00 0.00 N ATOM 917 CA ASN A 59 3.264 -0.560 4.697 1.00 0.00 C ATOM 918 C ASN A 59 3.263 -2.085 4.822 1.00 0.00 C ATOM 919 O ASN A 59 3.019 -2.783 3.842 1.00 0.00 O ATOM 920 CB ASN A 59 2.895 -0.082 3.279 1.00 0.00 C ATOM 921 CG ASN A 59 3.884 -0.506 2.196 1.00 0.00 C ATOM 922 OD1 ASN A 59 5.030 -0.848 2.478 1.00 0.00 O ATOM 923 ND2 ASN A 59 3.454 -0.456 0.937 1.00 0.00 N ATOM 0 H ASN A 59 5.188 0.144 4.296 1.00 0.00 H new ATOM 0 HA ASN A 59 2.496 -0.180 5.371 1.00 0.00 H new ATOM 0 HB2 ASN A 59 1.908 -0.467 3.024 1.00 0.00 H new ATOM 0 HB3 ASN A 59 2.822 1.006 3.282 1.00 0.00 H new ATOM 0 HD21 ASN A 59 4.082 -0.706 0.173 1.00 0.00 H new ATOM 0 HD22 ASN A 59 2.496 -0.168 0.736 1.00 0.00 H new ATOM 930 N LYS A 60 3.558 -2.582 6.026 1.00 0.00 N ATOM 931 CA LYS A 60 3.549 -4.004 6.347 1.00 0.00 C ATOM 932 C LYS A 60 2.165 -4.419 6.847 1.00 0.00 C ATOM 933 O LYS A 60 1.787 -5.588 6.597 1.00 0.00 O ATOM 934 CB LYS A 60 4.657 -4.352 7.358 1.00 0.00 C ATOM 935 CG LYS A 60 4.387 -4.033 8.838 1.00 0.00 C ATOM 936 CD LYS A 60 4.252 -2.532 9.122 1.00 0.00 C ATOM 937 CE LYS A 60 4.229 -2.222 10.623 1.00 0.00 C ATOM 938 NZ LYS A 60 5.526 -2.496 11.267 1.00 0.00 N ATOM 939 OXT LYS A 60 1.479 -3.566 7.449 1.00 0.00 O ATOM 0 H LYS A 60 3.814 -1.992 6.818 1.00 0.00 H new ATOM 0 HA LYS A 60 3.762 -4.571 5.441 1.00 0.00 H new ATOM 0 HB2 LYS A 60 4.866 -5.419 7.276 1.00 0.00 H new ATOM 0 HB3 LYS A 60 5.564 -3.826 7.059 1.00 0.00 H new ATOM 0 HG2 LYS A 60 3.473 -4.538 9.150 1.00 0.00 H new ATOM 0 HG3 LYS A 60 5.198 -4.438 9.443 1.00 0.00 H new ATOM 0 HD2 LYS A 60 5.082 -2.001 8.657 1.00 0.00 H new ATOM 0 HD3 LYS A 60 3.337 -2.159 8.662 1.00 0.00 H new ATOM 0 HE2 LYS A 60 3.965 -1.175 10.772 1.00 0.00 H new ATOM 0 HE3 LYS A 60 3.453 -2.818 11.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 5.545 -2.058 12.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 5.658 -3.524 11.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 6.292 -2.100 10.686 1.00 0.00 H new TER 953 LYS A 60