USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 309 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -112:sc= 0.0815 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 20:sc= 0.0119 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 24:sc= 0.659 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -1.16 K(o=-1.2,f=-2.1) USER MOD Single : A 30 GLN : amide:sc= -0.039 K(o=-0.039,f=-1.3) USER MOD Single : A 32 GLN : amide:sc= -0.101 K(o=-0.1,f=-2!) USER MOD Single : A 36 THR OG1 : rot -21:sc= -0.157 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot -48:sc= 0.906 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.900 -21.858 2.923 1.00 0.00 N ATOM 2 CA GLY A 1 7.274 -20.670 3.668 1.00 0.00 C ATOM 3 C GLY A 1 6.355 -20.410 4.845 1.00 0.00 C ATOM 4 O GLY A 1 5.285 -21.009 4.949 1.00 0.00 O ATOM 0 H1 GLY A 1 7.629 -22.589 3.046 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.989 -22.216 3.274 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.813 -21.622 1.914 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.298 -20.777 4.027 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.259 -19.807 3.002 1.00 0.00 H new ATOM 8 N SER A 2 6.774 -19.516 5.735 1.00 0.00 N ATOM 9 CA SER A 2 5.983 -19.183 6.914 1.00 0.00 C ATOM 10 C SER A 2 4.749 -18.371 6.528 1.00 0.00 C ATOM 11 O SER A 2 4.860 -17.243 6.049 1.00 0.00 O ATOM 12 CB SER A 2 6.830 -18.399 7.917 1.00 0.00 C ATOM 13 OG SER A 2 6.238 -18.412 9.205 1.00 0.00 O ATOM 0 H SER A 2 7.656 -19.009 5.662 1.00 0.00 H new ATOM 0 HA SER A 2 5.654 -20.114 7.376 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.830 -18.830 7.969 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.944 -17.370 7.576 1.00 0.00 H new ATOM 0 HG SER A 2 6.800 -17.906 9.828 1.00 0.00 H new ATOM 19 N SER A 3 3.574 -18.955 6.742 1.00 0.00 N ATOM 20 CA SER A 3 2.319 -18.289 6.414 1.00 0.00 C ATOM 21 C SER A 3 1.252 -18.595 7.460 1.00 0.00 C ATOM 22 O SER A 3 0.797 -19.731 7.585 1.00 0.00 O ATOM 23 CB SER A 3 1.833 -18.725 5.030 1.00 0.00 C ATOM 24 OG SER A 3 2.460 -17.970 4.008 1.00 0.00 O ATOM 0 H SER A 3 3.465 -19.887 7.141 1.00 0.00 H new ATOM 0 HA SER A 3 2.498 -17.214 6.407 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.043 -19.785 4.885 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.752 -18.603 4.966 1.00 0.00 H new ATOM 0 HG SER A 3 3.284 -17.570 4.356 1.00 0.00 H new ATOM 30 N GLY A 4 0.857 -17.571 8.211 1.00 0.00 N ATOM 31 CA GLY A 4 -0.153 -17.750 9.238 1.00 0.00 C ATOM 32 C GLY A 4 -0.842 -16.451 9.605 1.00 0.00 C ATOM 33 O GLY A 4 -0.191 -15.419 9.766 1.00 0.00 O ATOM 0 H GLY A 4 1.218 -16.621 8.126 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.897 -18.467 8.891 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.310 -18.177 10.128 1.00 0.00 H new ATOM 37 N SER A 5 -2.164 -16.501 9.737 1.00 0.00 N ATOM 38 CA SER A 5 -2.943 -15.318 10.083 1.00 0.00 C ATOM 39 C SER A 5 -4.168 -15.697 10.910 1.00 0.00 C ATOM 40 O SER A 5 -4.865 -16.663 10.602 1.00 0.00 O ATOM 41 CB SER A 5 -3.379 -14.581 8.815 1.00 0.00 C ATOM 42 OG SER A 5 -3.555 -13.197 9.065 1.00 0.00 O ATOM 0 H SER A 5 -2.718 -17.348 9.610 1.00 0.00 H new ATOM 0 HA SER A 5 -2.312 -14.659 10.680 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.631 -14.721 8.034 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.311 -15.008 8.444 1.00 0.00 H new ATOM 0 HG SER A 5 -3.832 -12.748 8.239 1.00 0.00 H new ATOM 48 N SER A 6 -4.422 -14.928 11.964 1.00 0.00 N ATOM 49 CA SER A 6 -5.560 -15.183 12.840 1.00 0.00 C ATOM 50 C SER A 6 -6.876 -14.964 12.099 1.00 0.00 C ATOM 51 O SER A 6 -7.148 -13.871 11.605 1.00 0.00 O ATOM 52 CB SER A 6 -5.497 -14.276 14.071 1.00 0.00 C ATOM 53 OG SER A 6 -5.768 -12.929 13.725 1.00 0.00 O ATOM 0 H SER A 6 -3.855 -14.123 12.232 1.00 0.00 H new ATOM 0 HA SER A 6 -5.513 -16.223 13.162 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.218 -14.616 14.815 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.510 -14.346 14.528 1.00 0.00 H new ATOM 0 HG SER A 6 -6.296 -12.903 12.900 1.00 0.00 H new ATOM 59 N GLY A 7 -7.689 -16.014 12.027 1.00 0.00 N ATOM 60 CA GLY A 7 -8.966 -15.917 11.345 1.00 0.00 C ATOM 61 C GLY A 7 -8.991 -16.697 10.046 1.00 0.00 C ATOM 62 O GLY A 7 -7.960 -17.193 9.591 1.00 0.00 O ATOM 0 H GLY A 7 -7.486 -16.929 12.429 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.754 -16.286 12.002 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.186 -14.869 11.140 1.00 0.00 H new ATOM 66 N THR A 8 -10.172 -16.808 9.446 1.00 0.00 N ATOM 67 CA THR A 8 -10.327 -17.536 8.193 1.00 0.00 C ATOM 68 C THR A 8 -10.981 -16.663 7.128 1.00 0.00 C ATOM 69 O THR A 8 -11.915 -15.915 7.411 1.00 0.00 O ATOM 70 CB THR A 8 -11.171 -18.810 8.384 1.00 0.00 C ATOM 71 OG1 THR A 8 -11.296 -19.506 7.139 1.00 0.00 O ATOM 72 CG2 THR A 8 -12.553 -18.469 8.922 1.00 0.00 C ATOM 0 H THR A 8 -11.035 -16.403 9.808 1.00 0.00 H new ATOM 0 HA THR A 8 -9.326 -17.818 7.865 1.00 0.00 H new ATOM 0 HB THR A 8 -10.665 -19.449 9.108 1.00 0.00 H new ATOM 0 HG1 THR A 8 -11.833 -20.316 7.269 1.00 0.00 H new ATOM 0 HG21 THR A 8 -13.130 -19.385 9.049 1.00 0.00 H new ATOM 0 HG22 THR A 8 -12.455 -17.966 9.884 1.00 0.00 H new ATOM 0 HG23 THR A 8 -13.065 -17.812 8.219 1.00 0.00 H new ATOM 80 N GLY A 9 -10.483 -16.764 5.899 1.00 0.00 N ATOM 81 CA GLY A 9 -11.031 -15.978 4.809 1.00 0.00 C ATOM 82 C GLY A 9 -10.175 -14.772 4.476 1.00 0.00 C ATOM 83 O GLY A 9 -9.181 -14.504 5.149 1.00 0.00 O ATOM 0 H GLY A 9 -9.710 -17.376 5.639 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.127 -16.607 3.924 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -12.035 -15.645 5.074 1.00 0.00 H new ATOM 87 N GLU A 10 -10.561 -14.044 3.432 1.00 0.00 N ATOM 88 CA GLU A 10 -9.819 -12.862 3.010 1.00 0.00 C ATOM 89 C GLU A 10 -10.749 -11.662 2.859 1.00 0.00 C ATOM 90 O GLU A 10 -11.855 -11.780 2.330 1.00 0.00 O ATOM 91 CB GLU A 10 -9.097 -13.131 1.688 1.00 0.00 C ATOM 92 CG GLU A 10 -10.037 -13.400 0.525 1.00 0.00 C ATOM 93 CD GLU A 10 -9.315 -13.453 -0.808 1.00 0.00 C ATOM 94 OE1 GLU A 10 -8.779 -12.409 -1.234 1.00 0.00 O ATOM 95 OE2 GLU A 10 -9.287 -14.539 -1.423 1.00 0.00 O ATOM 0 H GLU A 10 -11.382 -14.252 2.864 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.081 -12.634 3.779 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.469 -12.274 1.446 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.434 -13.987 1.814 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.554 -14.345 0.692 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.799 -12.621 0.491 1.00 0.00 H new ATOM 102 N LYS A 11 -10.293 -10.505 3.329 1.00 0.00 N ATOM 103 CA LYS A 11 -11.082 -9.281 3.246 1.00 0.00 C ATOM 104 C LYS A 11 -10.881 -8.594 1.900 1.00 0.00 C ATOM 105 O LYS A 11 -9.853 -8.754 1.241 1.00 0.00 O ATOM 106 CB LYS A 11 -10.700 -8.327 4.380 1.00 0.00 C ATOM 107 CG LYS A 11 -11.527 -8.517 5.640 1.00 0.00 C ATOM 108 CD LYS A 11 -11.102 -9.760 6.404 1.00 0.00 C ATOM 109 CE LYS A 11 -11.886 -10.984 5.958 1.00 0.00 C ATOM 110 NZ LYS A 11 -11.991 -12.001 7.041 1.00 0.00 N ATOM 0 H LYS A 11 -9.381 -10.390 3.771 1.00 0.00 H new ATOM 0 HA LYS A 11 -12.134 -9.549 3.343 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.647 -8.468 4.622 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.813 -7.300 4.033 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.422 -7.641 6.281 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -12.582 -8.594 5.376 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.037 -9.934 6.253 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -11.251 -9.601 7.472 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.886 -10.681 5.646 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.402 -11.428 5.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.532 -12.820 6.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.038 -12.309 7.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.476 -11.585 7.862 1.00 0.00 H new ATOM 124 N PRO A 12 -11.884 -7.809 1.479 1.00 0.00 N ATOM 125 CA PRO A 12 -11.839 -7.080 0.209 1.00 0.00 C ATOM 126 C PRO A 12 -10.825 -5.941 0.229 1.00 0.00 C ATOM 127 O PRO A 12 -10.671 -5.216 -0.755 1.00 0.00 O ATOM 128 CB PRO A 12 -13.260 -6.528 0.066 1.00 0.00 C ATOM 129 CG PRO A 12 -13.771 -6.433 1.462 1.00 0.00 C ATOM 130 CD PRO A 12 -13.138 -7.571 2.213 1.00 0.00 C ATOM 0 HA PRO A 12 -11.530 -7.720 -0.617 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -13.259 -5.554 -0.422 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.882 -7.187 -0.539 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.507 -5.475 1.910 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.858 -6.507 1.485 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.951 -7.310 3.255 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.776 -8.455 2.216 1.00 0.00 H new ATOM 138 N TYR A 13 -10.136 -5.789 1.354 1.00 0.00 N ATOM 139 CA TYR A 13 -9.138 -4.736 1.502 1.00 0.00 C ATOM 140 C TYR A 13 -7.874 -5.274 2.167 1.00 0.00 C ATOM 141 O TYR A 13 -7.934 -5.892 3.229 1.00 0.00 O ATOM 142 CB TYR A 13 -9.706 -3.578 2.324 1.00 0.00 C ATOM 143 CG TYR A 13 -11.050 -3.090 1.833 1.00 0.00 C ATOM 144 CD1 TYR A 13 -11.155 -2.333 0.672 1.00 0.00 C ATOM 145 CD2 TYR A 13 -12.215 -3.386 2.530 1.00 0.00 C ATOM 146 CE1 TYR A 13 -12.382 -1.884 0.221 1.00 0.00 C ATOM 147 CE2 TYR A 13 -13.446 -2.942 2.085 1.00 0.00 C ATOM 148 CZ TYR A 13 -13.524 -2.192 0.931 1.00 0.00 C ATOM 149 OH TYR A 13 -14.747 -1.748 0.483 1.00 0.00 O ATOM 0 H TYR A 13 -10.250 -6.381 2.177 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.878 -4.374 0.507 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.801 -3.893 3.363 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.999 -2.749 2.305 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.263 -2.092 0.113 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -12.158 -3.973 3.435 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -12.446 -1.295 -0.682 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -14.342 -3.181 2.638 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.449 -2.051 1.095 1.00 0.00 H new ATOM 159 N GLU A 14 -6.731 -5.032 1.532 1.00 0.00 N ATOM 160 CA GLU A 14 -5.453 -5.492 2.061 1.00 0.00 C ATOM 161 C GLU A 14 -4.303 -4.654 1.510 1.00 0.00 C ATOM 162 O GLU A 14 -4.213 -4.419 0.304 1.00 0.00 O ATOM 163 CB GLU A 14 -5.234 -6.967 1.718 1.00 0.00 C ATOM 164 CG GLU A 14 -4.131 -7.624 2.531 1.00 0.00 C ATOM 165 CD GLU A 14 -3.436 -8.740 1.775 1.00 0.00 C ATOM 166 OE1 GLU A 14 -4.133 -9.523 1.097 1.00 0.00 O ATOM 167 OE2 GLU A 14 -2.193 -8.829 1.862 1.00 0.00 O ATOM 0 H GLU A 14 -6.664 -4.521 0.652 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.476 -5.379 3.145 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.165 -7.511 1.878 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.993 -7.053 0.658 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.397 -6.871 2.816 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.553 -8.023 3.454 1.00 0.00 H new ATOM 174 N CYS A 15 -3.424 -4.206 2.401 1.00 0.00 N ATOM 175 CA CYS A 15 -2.280 -3.393 2.006 1.00 0.00 C ATOM 176 C CYS A 15 -1.356 -4.172 1.074 1.00 0.00 C ATOM 177 O CYS A 15 -0.801 -5.205 1.452 1.00 0.00 O ATOM 178 CB CYS A 15 -1.505 -2.931 3.241 1.00 0.00 C ATOM 179 SG CYS A 15 -0.073 -1.870 2.867 1.00 0.00 S ATOM 0 H CYS A 15 -3.483 -4.393 3.402 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.654 -2.519 1.472 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.183 -2.389 3.900 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.161 -3.808 3.789 1.00 0.00 H new ATOM 184 N LYS A 16 -1.194 -3.670 -0.145 1.00 0.00 N ATOM 185 CA LYS A 16 -0.337 -4.316 -1.132 1.00 0.00 C ATOM 186 C LYS A 16 1.108 -3.848 -0.986 1.00 0.00 C ATOM 187 O LYS A 16 1.800 -3.624 -1.979 1.00 0.00 O ATOM 188 CB LYS A 16 -0.840 -4.020 -2.547 1.00 0.00 C ATOM 189 CG LYS A 16 -2.204 -4.618 -2.845 1.00 0.00 C ATOM 190 CD LYS A 16 -3.324 -3.649 -2.502 1.00 0.00 C ATOM 191 CE LYS A 16 -4.676 -4.346 -2.481 1.00 0.00 C ATOM 192 NZ LYS A 16 -5.185 -4.609 -3.856 1.00 0.00 N ATOM 0 H LYS A 16 -1.646 -2.817 -0.474 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.372 -5.392 -0.959 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.887 -2.940 -2.688 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.119 -4.405 -3.268 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.263 -4.885 -3.900 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.331 -5.539 -2.276 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.131 -3.198 -1.529 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.342 -2.839 -3.231 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.591 -5.288 -1.939 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.394 -3.730 -1.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.108 -5.085 -3.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.290 -3.708 -4.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.512 -5.218 -4.365 1.00 0.00 H new ATOM 206 N GLU A 17 1.556 -3.704 0.257 1.00 0.00 N ATOM 207 CA GLU A 17 2.919 -3.264 0.530 1.00 0.00 C ATOM 208 C GLU A 17 3.572 -4.144 1.592 1.00 0.00 C ATOM 209 O GLU A 17 4.731 -4.539 1.461 1.00 0.00 O ATOM 210 CB GLU A 17 2.925 -1.804 0.988 1.00 0.00 C ATOM 211 CG GLU A 17 2.201 -0.865 0.038 1.00 0.00 C ATOM 212 CD GLU A 17 2.773 0.538 0.055 1.00 0.00 C ATOM 213 OE1 GLU A 17 2.309 1.358 0.876 1.00 0.00 O ATOM 214 OE2 GLU A 17 3.685 0.818 -0.750 1.00 0.00 O ATOM 0 H GLU A 17 0.996 -3.885 1.090 1.00 0.00 H new ATOM 0 HA GLU A 17 3.493 -3.350 -0.392 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.462 -1.739 1.973 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.957 -1.471 1.098 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.258 -1.264 -0.975 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.145 -0.826 0.306 1.00 0.00 H new ATOM 221 N CYS A 18 2.820 -4.448 2.645 1.00 0.00 N ATOM 222 CA CYS A 18 3.324 -5.280 3.731 1.00 0.00 C ATOM 223 C CYS A 18 2.477 -6.539 3.890 1.00 0.00 C ATOM 224 O CYS A 18 3.001 -7.626 4.127 1.00 0.00 O ATOM 225 CB CYS A 18 3.336 -4.491 5.042 1.00 0.00 C ATOM 226 SG CYS A 18 1.708 -3.835 5.530 1.00 0.00 S ATOM 0 H CYS A 18 1.859 -4.130 2.769 1.00 0.00 H new ATOM 0 HA CYS A 18 4.343 -5.578 3.484 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.710 -5.135 5.838 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.037 -3.661 4.948 1.00 0.00 H new ATOM 231 N GLY A 19 1.163 -6.383 3.756 1.00 0.00 N ATOM 232 CA GLY A 19 0.265 -7.514 3.887 1.00 0.00 C ATOM 233 C GLY A 19 -0.632 -7.404 5.104 1.00 0.00 C ATOM 234 O GLY A 19 -0.528 -8.202 6.036 1.00 0.00 O ATOM 0 H GLY A 19 0.705 -5.493 3.559 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.351 -7.590 2.991 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.849 -8.432 3.952 1.00 0.00 H new ATOM 238 N LYS A 20 -1.516 -6.412 5.098 1.00 0.00 N ATOM 239 CA LYS A 20 -2.436 -6.199 6.209 1.00 0.00 C ATOM 240 C LYS A 20 -3.864 -6.016 5.706 1.00 0.00 C ATOM 241 O LYS A 20 -4.151 -5.091 4.948 1.00 0.00 O ATOM 242 CB LYS A 20 -2.009 -4.975 7.023 1.00 0.00 C ATOM 243 CG LYS A 20 -2.645 -4.909 8.401 1.00 0.00 C ATOM 244 CD LYS A 20 -1.850 -4.017 9.340 1.00 0.00 C ATOM 245 CE LYS A 20 -0.649 -4.748 9.920 1.00 0.00 C ATOM 246 NZ LYS A 20 0.290 -3.817 10.603 1.00 0.00 N ATOM 0 H LYS A 20 -1.615 -5.742 4.335 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.406 -7.082 6.848 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.925 -4.982 7.133 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.267 -4.073 6.469 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.664 -4.531 8.315 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.711 -5.913 8.821 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.513 -3.130 8.803 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.494 -3.674 10.150 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.991 -5.503 10.628 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.124 -5.273 9.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.095 -4.354 10.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.636 -3.111 9.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.204 -3.334 11.381 1.00 0.00 H new ATOM 260 N ALA A 21 -4.756 -6.904 6.135 1.00 0.00 N ATOM 261 CA ALA A 21 -6.154 -6.837 5.731 1.00 0.00 C ATOM 262 C ALA A 21 -7.010 -6.194 6.817 1.00 0.00 C ATOM 263 O ALA A 21 -6.880 -6.519 7.998 1.00 0.00 O ATOM 264 CB ALA A 21 -6.675 -8.229 5.401 1.00 0.00 C ATOM 0 H ALA A 21 -4.534 -7.677 6.762 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.219 -6.215 4.838 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.721 -8.164 5.101 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.089 -8.653 4.586 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.589 -8.868 6.280 1.00 0.00 H new ATOM 270 N PHE A 22 -7.885 -5.280 6.411 1.00 0.00 N ATOM 271 CA PHE A 22 -8.761 -4.590 7.351 1.00 0.00 C ATOM 272 C PHE A 22 -10.227 -4.839 7.011 1.00 0.00 C ATOM 273 O PHE A 22 -10.572 -5.103 5.859 1.00 0.00 O ATOM 274 CB PHE A 22 -8.471 -3.087 7.341 1.00 0.00 C ATOM 275 CG PHE A 22 -7.061 -2.746 7.727 1.00 0.00 C ATOM 276 CD1 PHE A 22 -6.691 -2.677 9.061 1.00 0.00 C ATOM 277 CD2 PHE A 22 -6.104 -2.494 6.757 1.00 0.00 C ATOM 278 CE1 PHE A 22 -5.393 -2.362 9.418 1.00 0.00 C ATOM 279 CE2 PHE A 22 -4.805 -2.179 7.109 1.00 0.00 C ATOM 280 CZ PHE A 22 -4.449 -2.114 8.441 1.00 0.00 C ATOM 0 H PHE A 22 -8.006 -5.000 5.438 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.566 -4.984 8.348 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.672 -2.693 6.345 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.157 -2.588 8.025 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.424 -2.871 9.830 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.376 -2.544 5.713 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.117 -2.310 10.461 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.069 -1.984 6.343 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.434 -1.870 8.719 1.00 0.00 H new ATOM 290 N SER A 23 -11.085 -4.754 8.022 1.00 0.00 N ATOM 291 CA SER A 23 -12.514 -4.974 7.832 1.00 0.00 C ATOM 292 C SER A 23 -13.093 -3.966 6.845 1.00 0.00 C ATOM 293 O SER A 23 -13.839 -4.330 5.936 1.00 0.00 O ATOM 294 CB SER A 23 -13.249 -4.874 9.170 1.00 0.00 C ATOM 295 OG SER A 23 -14.507 -5.525 9.111 1.00 0.00 O ATOM 0 H SER A 23 -10.816 -4.534 8.981 1.00 0.00 H new ATOM 0 HA SER A 23 -12.651 -5.975 7.424 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.641 -5.321 9.957 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.390 -3.826 9.433 1.00 0.00 H new ATOM 0 HG SER A 23 -14.956 -5.448 9.979 1.00 0.00 H new ATOM 301 N GLN A 24 -12.744 -2.697 7.031 1.00 0.00 N ATOM 302 CA GLN A 24 -13.229 -1.635 6.157 1.00 0.00 C ATOM 303 C GLN A 24 -12.093 -1.058 5.320 1.00 0.00 C ATOM 304 O GLN A 24 -10.919 -1.338 5.567 1.00 0.00 O ATOM 305 CB GLN A 24 -13.885 -0.527 6.982 1.00 0.00 C ATOM 306 CG GLN A 24 -15.201 -0.941 7.620 1.00 0.00 C ATOM 307 CD GLN A 24 -15.826 0.168 8.442 1.00 0.00 C ATOM 308 OE1 GLN A 24 -16.183 1.222 7.914 1.00 0.00 O ATOM 309 NE2 GLN A 24 -15.962 -0.063 9.743 1.00 0.00 N ATOM 0 H GLN A 24 -12.127 -2.379 7.779 1.00 0.00 H new ATOM 0 HA GLN A 24 -13.971 -2.063 5.483 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -13.195 -0.211 7.765 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -14.058 0.338 6.341 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -15.898 -1.247 6.840 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -15.034 -1.810 8.257 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -15.652 -0.951 10.138 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -16.376 0.647 10.347 1.00 0.00 H new ATOM 318 N THR A 25 -12.448 -0.249 4.326 1.00 0.00 N ATOM 319 CA THR A 25 -11.459 0.368 3.451 1.00 0.00 C ATOM 320 C THR A 25 -10.775 1.545 4.137 1.00 0.00 C ATOM 321 O THR A 25 -9.561 1.720 4.030 1.00 0.00 O ATOM 322 CB THR A 25 -12.097 0.855 2.137 1.00 0.00 C ATOM 323 OG1 THR A 25 -11.096 1.425 1.287 1.00 0.00 O ATOM 324 CG2 THR A 25 -13.183 1.885 2.411 1.00 0.00 C ATOM 0 H THR A 25 -13.414 -0.006 4.107 1.00 0.00 H new ATOM 0 HA THR A 25 -10.717 -0.398 3.224 1.00 0.00 H new ATOM 0 HB THR A 25 -12.549 -0.003 1.640 1.00 0.00 H new ATOM 0 HG1 THR A 25 -11.510 1.731 0.453 1.00 0.00 H new ATOM 0 HG21 THR A 25 -13.619 2.214 1.468 1.00 0.00 H new ATOM 0 HG22 THR A 25 -13.959 1.439 3.033 1.00 0.00 H new ATOM 0 HG23 THR A 25 -12.750 2.741 2.929 1.00 0.00 H new ATOM 332 N THR A 26 -11.562 2.350 4.845 1.00 0.00 N ATOM 333 CA THR A 26 -11.032 3.511 5.548 1.00 0.00 C ATOM 334 C THR A 26 -9.900 3.114 6.489 1.00 0.00 C ATOM 335 O THR A 26 -8.961 3.881 6.705 1.00 0.00 O ATOM 336 CB THR A 26 -12.130 4.227 6.358 1.00 0.00 C ATOM 337 OG1 THR A 26 -11.566 5.323 7.086 1.00 0.00 O ATOM 338 CG2 THR A 26 -12.805 3.264 7.323 1.00 0.00 C ATOM 0 H THR A 26 -12.568 2.219 4.946 1.00 0.00 H new ATOM 0 HA THR A 26 -10.648 4.192 4.789 1.00 0.00 H new ATOM 0 HB THR A 26 -12.879 4.602 5.661 1.00 0.00 H new ATOM 0 HG1 THR A 26 -12.271 5.774 7.597 1.00 0.00 H new ATOM 0 HG21 THR A 26 -13.576 3.792 7.884 1.00 0.00 H new ATOM 0 HG22 THR A 26 -13.259 2.446 6.763 1.00 0.00 H new ATOM 0 HG23 THR A 26 -12.064 2.863 8.015 1.00 0.00 H new ATOM 346 N HIS A 27 -9.994 1.911 7.047 1.00 0.00 N ATOM 347 CA HIS A 27 -8.976 1.412 7.964 1.00 0.00 C ATOM 348 C HIS A 27 -7.630 1.275 7.260 1.00 0.00 C ATOM 349 O HIS A 27 -6.594 1.671 7.795 1.00 0.00 O ATOM 350 CB HIS A 27 -9.400 0.063 8.546 1.00 0.00 C ATOM 351 CG HIS A 27 -10.687 0.119 9.310 1.00 0.00 C ATOM 352 ND1 HIS A 27 -11.472 -0.991 9.544 1.00 0.00 N ATOM 353 CD2 HIS A 27 -11.325 1.159 9.895 1.00 0.00 C ATOM 354 CE1 HIS A 27 -12.537 -0.635 10.240 1.00 0.00 C ATOM 355 NE2 HIS A 27 -12.472 0.664 10.466 1.00 0.00 N ATOM 0 H HIS A 27 -10.765 1.264 6.880 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.870 2.132 8.775 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -9.499 -0.658 7.735 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.612 -0.304 9.204 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.994 2.187 9.910 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -13.327 -1.295 10.568 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -13.162 1.211 10.981 1.00 0.00 H new ATOM 363 N LEU A 28 -7.652 0.711 6.057 1.00 0.00 N ATOM 364 CA LEU A 28 -6.433 0.520 5.279 1.00 0.00 C ATOM 365 C LEU A 28 -5.798 1.861 4.924 1.00 0.00 C ATOM 366 O LEU A 28 -4.582 2.028 5.023 1.00 0.00 O ATOM 367 CB LEU A 28 -6.737 -0.267 4.003 1.00 0.00 C ATOM 368 CG LEU A 28 -5.589 -0.387 2.999 1.00 0.00 C ATOM 369 CD1 LEU A 28 -4.434 -1.173 3.600 1.00 0.00 C ATOM 370 CD2 LEU A 28 -6.072 -1.043 1.714 1.00 0.00 C ATOM 0 H LEU A 28 -8.501 0.378 5.599 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.727 -0.045 5.888 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.052 -1.271 4.286 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.583 0.204 3.503 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.233 0.615 2.761 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.627 -1.248 2.871 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.071 -0.662 4.492 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.775 -2.173 3.868 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.243 -1.120 1.011 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.454 -2.039 1.936 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.866 -0.440 1.274 1.00 0.00 H new ATOM 382 N ILE A 29 -6.629 2.812 4.513 1.00 0.00 N ATOM 383 CA ILE A 29 -6.149 4.139 4.147 1.00 0.00 C ATOM 384 C ILE A 29 -5.282 4.734 5.251 1.00 0.00 C ATOM 385 O ILE A 29 -4.175 5.208 4.997 1.00 0.00 O ATOM 386 CB ILE A 29 -7.317 5.099 3.854 1.00 0.00 C ATOM 387 CG1 ILE A 29 -8.170 4.563 2.702 1.00 0.00 C ATOM 388 CG2 ILE A 29 -6.791 6.489 3.528 1.00 0.00 C ATOM 389 CD1 ILE A 29 -9.519 5.236 2.586 1.00 0.00 C ATOM 0 H ILE A 29 -7.638 2.689 4.425 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.551 4.020 3.243 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.943 5.168 4.744 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.626 4.694 1.766 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.318 3.492 2.838 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.628 7.156 3.323 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.222 6.871 4.376 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.145 6.437 2.651 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -10.069 4.806 1.749 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.082 5.083 3.507 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -9.380 6.304 2.419 1.00 0.00 H new ATOM 401 N GLN A 30 -5.792 4.703 6.478 1.00 0.00 N ATOM 402 CA GLN A 30 -5.063 5.239 7.622 1.00 0.00 C ATOM 403 C GLN A 30 -3.771 4.463 7.856 1.00 0.00 C ATOM 404 O GLN A 30 -2.730 5.046 8.160 1.00 0.00 O ATOM 405 CB GLN A 30 -5.935 5.190 8.878 1.00 0.00 C ATOM 406 CG GLN A 30 -6.900 6.359 8.994 1.00 0.00 C ATOM 407 CD GLN A 30 -8.127 6.023 9.819 1.00 0.00 C ATOM 408 OE1 GLN A 30 -8.194 4.969 10.453 1.00 0.00 O ATOM 409 NE2 GLN A 30 -9.106 6.920 9.817 1.00 0.00 N ATOM 0 H GLN A 30 -6.706 4.313 6.706 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.809 6.276 7.405 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.503 4.259 8.880 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.291 5.173 9.757 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.385 7.207 9.445 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -7.211 6.669 7.996 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -9.009 7.780 9.277 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -9.956 6.749 10.355 1.00 0.00 H new ATOM 418 N HIS A 31 -3.845 3.143 7.711 1.00 0.00 N ATOM 419 CA HIS A 31 -2.680 2.287 7.906 1.00 0.00 C ATOM 420 C HIS A 31 -1.547 2.689 6.968 1.00 0.00 C ATOM 421 O HIS A 31 -0.393 2.796 7.383 1.00 0.00 O ATOM 422 CB HIS A 31 -3.054 0.822 7.676 1.00 0.00 C ATOM 423 CG HIS A 31 -1.888 -0.042 7.303 1.00 0.00 C ATOM 424 ND1 HIS A 31 -0.935 -0.452 8.210 1.00 0.00 N ATOM 425 CD2 HIS A 31 -1.527 -0.574 6.112 1.00 0.00 C ATOM 426 CE1 HIS A 31 -0.036 -1.199 7.593 1.00 0.00 C ATOM 427 NE2 HIS A 31 -0.373 -1.289 6.319 1.00 0.00 N ATOM 0 H HIS A 31 -4.698 2.644 7.460 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.337 2.410 8.933 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.514 0.426 8.582 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.804 0.766 6.887 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.925 -0.216 9.202 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.049 -0.458 5.174 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.827 -1.658 8.052 1.00 0.00 H new ATOM 435 N GLN A 32 -1.884 2.909 5.701 1.00 0.00 N ATOM 436 CA GLN A 32 -0.893 3.297 4.704 1.00 0.00 C ATOM 437 C GLN A 32 0.068 4.338 5.268 1.00 0.00 C ATOM 438 O GLN A 32 1.189 4.489 4.783 1.00 0.00 O ATOM 439 CB GLN A 32 -1.584 3.847 3.455 1.00 0.00 C ATOM 440 CG GLN A 32 -2.246 2.775 2.604 1.00 0.00 C ATOM 441 CD GLN A 32 -1.314 2.207 1.552 1.00 0.00 C ATOM 442 OE1 GLN A 32 -0.358 2.861 1.135 1.00 0.00 O ATOM 443 NE2 GLN A 32 -1.588 0.982 1.118 1.00 0.00 N ATOM 0 H GLN A 32 -2.835 2.825 5.341 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.320 2.410 4.433 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.337 4.575 3.757 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.851 4.379 2.849 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.594 1.968 3.249 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.125 3.195 2.116 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.391 0.476 1.492 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.995 0.547 0.411 1.00 0.00 H new ATOM 452 N ARG A 33 -0.379 5.054 6.295 1.00 0.00 N ATOM 453 CA ARG A 33 0.441 6.082 6.924 1.00 0.00 C ATOM 454 C ARG A 33 1.809 5.526 7.309 1.00 0.00 C ATOM 455 O ARG A 33 2.831 6.192 7.141 1.00 0.00 O ATOM 456 CB ARG A 33 -0.263 6.638 8.163 1.00 0.00 C ATOM 457 CG ARG A 33 -1.363 7.637 7.842 1.00 0.00 C ATOM 458 CD ARG A 33 -2.010 8.179 9.107 1.00 0.00 C ATOM 459 NE ARG A 33 -2.978 9.234 8.818 1.00 0.00 N ATOM 460 CZ ARG A 33 -3.387 10.122 9.717 1.00 0.00 C ATOM 461 NH1 ARG A 33 -2.914 10.083 10.955 1.00 0.00 N ATOM 462 NH2 ARG A 33 -4.270 11.052 9.378 1.00 0.00 N ATOM 0 H ARG A 33 -1.304 4.941 6.709 1.00 0.00 H new ATOM 0 HA ARG A 33 0.585 6.888 6.204 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.690 5.811 8.730 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.475 7.118 8.806 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.949 8.462 7.262 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.120 7.159 7.221 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.507 7.366 9.637 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.238 8.567 9.771 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.361 9.292 7.874 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.234 9.370 11.219 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.230 10.766 11.643 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.635 11.086 8.426 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.584 11.734 10.069 1.00 0.00 H new ATOM 476 N VAL A 34 1.820 4.303 7.828 1.00 0.00 N ATOM 477 CA VAL A 34 3.062 3.657 8.236 1.00 0.00 C ATOM 478 C VAL A 34 4.045 3.572 7.075 1.00 0.00 C ATOM 479 O VAL A 34 5.240 3.350 7.274 1.00 0.00 O ATOM 480 CB VAL A 34 2.804 2.239 8.781 1.00 0.00 C ATOM 481 CG1 VAL A 34 1.761 2.274 9.888 1.00 0.00 C ATOM 482 CG2 VAL A 34 2.373 1.308 7.659 1.00 0.00 C ATOM 0 H VAL A 34 0.983 3.739 7.976 1.00 0.00 H new ATOM 0 HA VAL A 34 3.492 4.270 9.028 1.00 0.00 H new ATOM 0 HB VAL A 34 3.733 1.856 9.203 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.592 1.264 10.261 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.115 2.906 10.702 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.827 2.677 9.496 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.195 0.311 8.062 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.456 1.685 7.205 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.158 1.260 6.904 1.00 0.00 H new ATOM 492 N HIS A 35 3.535 3.750 5.860 1.00 0.00 N ATOM 493 CA HIS A 35 4.369 3.695 4.665 1.00 0.00 C ATOM 494 C HIS A 35 4.489 5.073 4.021 1.00 0.00 C ATOM 495 O HIS A 35 5.518 5.410 3.436 1.00 0.00 O ATOM 496 CB HIS A 35 3.791 2.698 3.660 1.00 0.00 C ATOM 497 CG HIS A 35 3.387 1.394 4.275 1.00 0.00 C ATOM 498 ND1 HIS A 35 4.281 0.541 4.887 1.00 0.00 N ATOM 499 CD2 HIS A 35 2.175 0.799 4.370 1.00 0.00 C ATOM 500 CE1 HIS A 35 3.637 -0.523 5.332 1.00 0.00 C ATOM 501 NE2 HIS A 35 2.357 -0.391 5.031 1.00 0.00 N ATOM 0 H HIS A 35 2.548 3.933 5.678 1.00 0.00 H new ATOM 0 HA HIS A 35 5.364 3.365 4.962 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.924 3.146 3.175 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.530 2.510 2.881 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.283 0.706 4.981 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.239 1.188 3.996 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.081 -1.358 5.853 1.00 0.00 H new ATOM 509 N THR A 36 3.428 5.867 4.133 1.00 0.00 N ATOM 510 CA THR A 36 3.413 7.208 3.561 1.00 0.00 C ATOM 511 C THR A 36 4.752 7.907 3.765 1.00 0.00 C ATOM 512 O THR A 36 5.334 8.442 2.822 1.00 0.00 O ATOM 513 CB THR A 36 2.297 8.070 4.179 1.00 0.00 C ATOM 514 OG1 THR A 36 2.401 8.056 5.607 1.00 0.00 O ATOM 515 CG2 THR A 36 0.925 7.561 3.761 1.00 0.00 C ATOM 0 H THR A 36 2.568 5.604 4.615 1.00 0.00 H new ATOM 0 HA THR A 36 3.224 7.094 2.493 1.00 0.00 H new ATOM 0 HB THR A 36 2.414 9.091 3.816 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.908 7.267 5.890 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.153 8.186 4.210 1.00 0.00 H new ATOM 0 HG22 THR A 36 0.838 7.600 2.675 1.00 0.00 H new ATOM 0 HG23 THR A 36 0.800 6.532 4.098 1.00 0.00 H new ATOM 523 N GLY A 37 5.236 7.900 5.004 1.00 0.00 N ATOM 524 CA GLY A 37 6.504 8.537 5.309 1.00 0.00 C ATOM 525 C GLY A 37 6.461 10.039 5.107 1.00 0.00 C ATOM 526 O GLY A 37 6.538 10.521 3.977 1.00 0.00 O ATOM 0 H GLY A 37 4.772 7.465 5.801 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.777 8.320 6.342 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.283 8.110 4.677 1.00 0.00 H new ATOM 530 N GLU A 38 6.337 10.779 6.204 1.00 0.00 N ATOM 531 CA GLU A 38 6.282 12.235 6.141 1.00 0.00 C ATOM 532 C GLU A 38 7.657 12.818 5.828 1.00 0.00 C ATOM 533 O GLU A 38 8.685 12.216 6.139 1.00 0.00 O ATOM 534 CB GLU A 38 5.762 12.805 7.461 1.00 0.00 C ATOM 535 CG GLU A 38 5.489 14.299 7.413 1.00 0.00 C ATOM 536 CD GLU A 38 4.141 14.627 6.801 1.00 0.00 C ATOM 537 OE1 GLU A 38 3.234 13.772 6.870 1.00 0.00 O ATOM 538 OE2 GLU A 38 3.994 15.740 6.253 1.00 0.00 O ATOM 0 H GLU A 38 6.273 10.395 7.147 1.00 0.00 H new ATOM 0 HA GLU A 38 5.598 12.513 5.339 1.00 0.00 H new ATOM 0 HB2 GLU A 38 4.844 12.285 7.735 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.490 12.602 8.247 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.533 14.705 8.424 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.274 14.790 6.838 1.00 0.00 H new ATOM 545 N LYS A 39 7.667 13.994 5.210 1.00 0.00 N ATOM 546 CA LYS A 39 8.914 14.661 4.855 1.00 0.00 C ATOM 547 C LYS A 39 8.793 16.172 5.032 1.00 0.00 C ATOM 548 O LYS A 39 7.707 16.746 4.945 1.00 0.00 O ATOM 549 CB LYS A 39 9.297 14.336 3.409 1.00 0.00 C ATOM 550 CG LYS A 39 8.250 14.759 2.393 1.00 0.00 C ATOM 551 CD LYS A 39 8.448 14.054 1.061 1.00 0.00 C ATOM 552 CE LYS A 39 7.558 14.645 -0.020 1.00 0.00 C ATOM 553 NZ LYS A 39 7.906 14.124 -1.371 1.00 0.00 N ATOM 0 H LYS A 39 6.825 14.505 4.944 1.00 0.00 H new ATOM 0 HA LYS A 39 9.695 14.296 5.522 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.240 14.828 3.172 1.00 0.00 H new ATOM 0 HB3 LYS A 39 9.466 13.263 3.319 1.00 0.00 H new ATOM 0 HG2 LYS A 39 7.256 14.536 2.780 1.00 0.00 H new ATOM 0 HG3 LYS A 39 8.300 15.838 2.246 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.492 14.133 0.758 1.00 0.00 H new ATOM 0 HD3 LYS A 39 8.229 12.992 1.174 1.00 0.00 H new ATOM 0 HE2 LYS A 39 6.516 14.414 0.201 1.00 0.00 H new ATOM 0 HE3 LYS A 39 7.652 15.731 -0.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 7.277 14.551 -2.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 8.893 14.366 -1.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 7.792 13.090 -1.384 1.00 0.00 H new ATOM 567 N PRO A 40 9.933 16.832 5.286 1.00 0.00 N ATOM 568 CA PRO A 40 9.980 18.284 5.478 1.00 0.00 C ATOM 569 C PRO A 40 9.709 19.049 4.187 1.00 0.00 C ATOM 570 O PRO A 40 9.725 20.280 4.169 1.00 0.00 O ATOM 571 CB PRO A 40 11.413 18.532 5.956 1.00 0.00 C ATOM 572 CG PRO A 40 12.197 17.390 5.410 1.00 0.00 C ATOM 573 CD PRO A 40 11.263 16.211 5.403 1.00 0.00 C ATOM 0 HA PRO A 40 9.217 18.628 6.177 1.00 0.00 H new ATOM 0 HB2 PRO A 40 11.794 19.485 5.589 1.00 0.00 H new ATOM 0 HB3 PRO A 40 11.467 18.565 7.044 1.00 0.00 H new ATOM 0 HG2 PRO A 40 12.556 17.609 4.405 1.00 0.00 H new ATOM 0 HG3 PRO A 40 13.074 17.189 6.025 1.00 0.00 H new ATOM 0 HD2 PRO A 40 11.468 15.540 4.569 1.00 0.00 H new ATOM 0 HD3 PRO A 40 11.353 15.622 6.315 1.00 0.00 H new ATOM 581 N SER A 41 9.459 18.313 3.109 1.00 0.00 N ATOM 582 CA SER A 41 9.188 18.922 1.813 1.00 0.00 C ATOM 583 C SER A 41 8.023 19.903 1.907 1.00 0.00 C ATOM 584 O SER A 41 7.289 19.919 2.894 1.00 0.00 O ATOM 585 CB SER A 41 8.879 17.843 0.773 1.00 0.00 C ATOM 586 OG SER A 41 8.996 18.356 -0.543 1.00 0.00 O ATOM 0 H SER A 41 9.439 17.293 3.108 1.00 0.00 H new ATOM 0 HA SER A 41 10.078 19.470 1.503 1.00 0.00 H new ATOM 0 HB2 SER A 41 9.562 17.003 0.902 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.870 17.461 0.929 1.00 0.00 H new ATOM 0 HG SER A 41 8.795 17.647 -1.189 1.00 0.00 H new ATOM 592 N GLY A 42 7.860 20.720 0.870 1.00 0.00 N ATOM 593 CA GLY A 42 6.783 21.692 0.855 1.00 0.00 C ATOM 594 C GLY A 42 7.165 22.992 1.535 1.00 0.00 C ATOM 595 O GLY A 42 6.824 23.235 2.693 1.00 0.00 O ATOM 0 H GLY A 42 8.454 20.726 0.041 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.496 21.896 -0.177 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.909 21.269 1.351 1.00 0.00 H new ATOM 599 N PRO A 43 7.894 23.853 0.809 1.00 0.00 N ATOM 600 CA PRO A 43 8.340 25.148 1.330 1.00 0.00 C ATOM 601 C PRO A 43 7.186 26.128 1.514 1.00 0.00 C ATOM 602 O PRO A 43 7.277 27.068 2.303 1.00 0.00 O ATOM 603 CB PRO A 43 9.302 25.652 0.251 1.00 0.00 C ATOM 604 CG PRO A 43 8.858 24.974 -0.999 1.00 0.00 C ATOM 605 CD PRO A 43 8.337 23.628 -0.577 1.00 0.00 C ATOM 0 HA PRO A 43 8.794 25.056 2.317 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.253 26.736 0.152 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.335 25.400 0.492 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.083 25.552 -1.502 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.685 24.870 -1.701 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.516 23.298 -1.213 1.00 0.00 H new ATOM 0 HD3 PRO A 43 9.111 22.862 -0.632 1.00 0.00 H new ATOM 613 N SER A 44 6.100 25.900 0.782 1.00 0.00 N ATOM 614 CA SER A 44 4.929 26.765 0.862 1.00 0.00 C ATOM 615 C SER A 44 3.654 25.941 1.017 1.00 0.00 C ATOM 616 O SER A 44 2.977 25.635 0.036 1.00 0.00 O ATOM 617 CB SER A 44 4.832 27.645 -0.385 1.00 0.00 C ATOM 618 OG SER A 44 3.654 28.433 -0.364 1.00 0.00 O ATOM 0 H SER A 44 6.007 25.124 0.127 1.00 0.00 H new ATOM 0 HA SER A 44 5.038 27.402 1.740 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.706 28.294 -0.445 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.838 27.019 -1.277 1.00 0.00 H new ATOM 0 HG SER A 44 3.617 28.987 -1.171 1.00 0.00 H new ATOM 624 N SER A 45 3.335 25.584 2.257 1.00 0.00 N ATOM 625 CA SER A 45 2.144 24.792 2.542 1.00 0.00 C ATOM 626 C SER A 45 1.991 23.660 1.531 1.00 0.00 C ATOM 627 O SER A 45 0.889 23.375 1.064 1.00 0.00 O ATOM 628 CB SER A 45 0.898 25.680 2.523 1.00 0.00 C ATOM 629 OG SER A 45 -0.267 24.930 2.816 1.00 0.00 O ATOM 0 H SER A 45 3.885 25.831 3.080 1.00 0.00 H new ATOM 0 HA SER A 45 2.256 24.357 3.535 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.009 26.484 3.251 1.00 0.00 H new ATOM 0 HB3 SER A 45 0.796 26.148 1.544 1.00 0.00 H new ATOM 0 HG SER A 45 -0.274 24.112 2.277 1.00 0.00 H new ATOM 635 N GLY A 46 3.106 23.017 1.198 1.00 0.00 N ATOM 636 CA GLY A 46 3.075 21.923 0.244 1.00 0.00 C ATOM 637 C GLY A 46 2.853 22.399 -1.178 1.00 0.00 C ATOM 638 O GLY A 46 2.424 23.536 -1.368 1.00 0.00 O ATOM 0 H GLY A 46 4.030 23.234 1.572 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.014 21.372 0.297 1.00 0.00 H new ATOM 0 HA3 GLY A 46 2.282 21.228 0.519 1.00 0.00 H new TER 642 GLY A 46 HETATM 643 ZN ZN A 201 1.099 -1.814 4.930 1.00 0.00 ZN