USER MOD reduce.3.24.130724 H: found=0, std=0, add=497, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 496 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -118:sc= 0.0899 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 LYS NZ :NH3+ 147:sc= 0.0962 (180deg=-0.344) USER MOD Single : A 5 THR OG1 : rot 71:sc= 0.641 USER MOD Single : A 7 SER OG : rot 73:sc= 0.382 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.0357 USER MOD Single : A 13 ASN : amide:sc= -0.743 K(o=-0.74,f=-4.5!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc=-0.00334 USER MOD Single : A 21 LYS NZ :NH3+ -149:sc= -0.137 (180deg=-0.627) USER MOD Single : A 22 ASN :FLIP amide:sc= -2.3! C(o=-4.4!,f=-2.3!) USER MOD Single : A 26 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0315) USER MOD Single : A 28 SER OG : rot 180:sc= -0.772 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.107 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0.00592 USER MOD Single : A 52 SER OG : rot 140:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 68:sc= 1.14 USER MOD Single : A 63 THR OG1 : rot 118:sc= 0.483 USER MOD Single : A 65 ASN :FLIP amide:sc= -3.76! C(o=-6.8!,f=-3.8!) USER MOD Single : A 67 ASN :FLIP amide:sc= -4.09! C(o=-6.7!,f=-4.1!) USER MOD Single : A 68 HIS :FLIP no HD1:sc= -0.176 F(o=-0.99,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 9.214 10.761 -3.641 1.00 0.00 N ATOM 2 CA MET A 1 9.397 10.608 -2.170 1.00 0.00 C ATOM 3 C MET A 1 9.807 9.181 -1.850 1.00 0.00 C ATOM 4 O MET A 1 10.084 8.385 -2.725 1.00 0.00 O ATOM 5 CB MET A 1 8.082 10.900 -1.448 1.00 0.00 C ATOM 6 CG MET A 1 7.880 12.410 -1.371 1.00 0.00 C ATOM 7 SD MET A 1 6.842 12.812 0.056 1.00 0.00 S ATOM 8 CE MET A 1 8.167 13.427 1.122 1.00 0.00 C ATOM 0 H1 MET A 1 9.893 11.460 -4.004 1.00 0.00 H new ATOM 0 H2 MET A 1 9.376 9.846 -4.108 1.00 0.00 H new ATOM 0 H3 MET A 1 8.245 11.084 -3.839 1.00 0.00 H new ATOM 0 HA MET A 1 10.167 11.306 -1.842 1.00 0.00 H new ATOM 0 HB2 MET A 1 7.251 10.436 -1.979 1.00 0.00 H new ATOM 0 HB3 MET A 1 8.100 10.471 -0.446 1.00 0.00 H new ATOM 0 HG2 MET A 1 8.844 12.912 -1.285 1.00 0.00 H new ATOM 0 HG3 MET A 1 7.413 12.772 -2.287 1.00 0.00 H new ATOM 0 HE1 MET A 1 7.749 13.738 2.079 1.00 0.00 H new ATOM 0 HE2 MET A 1 8.899 12.636 1.286 1.00 0.00 H new ATOM 0 HE3 MET A 1 8.653 14.278 0.644 1.00 0.00 H new ATOM 20 N GLN A 2 9.825 8.848 -0.594 1.00 0.00 N ATOM 21 CA GLN A 2 10.184 7.475 -0.198 1.00 0.00 C ATOM 22 C GLN A 2 8.981 6.844 0.495 1.00 0.00 C ATOM 23 O GLN A 2 8.635 7.192 1.604 1.00 0.00 O ATOM 24 CB GLN A 2 11.393 7.490 0.741 1.00 0.00 C ATOM 25 CG GLN A 2 12.429 8.498 0.236 1.00 0.00 C ATOM 26 CD GLN A 2 12.862 9.404 1.391 1.00 0.00 C ATOM 27 OE1 GLN A 2 13.902 9.195 1.984 1.00 0.00 O ATOM 28 NE2 GLN A 2 12.105 10.409 1.737 1.00 0.00 N ATOM 0 H GLN A 2 9.604 9.478 0.177 1.00 0.00 H new ATOM 0 HA GLN A 2 10.452 6.893 -1.080 1.00 0.00 H new ATOM 0 HB2 GLN A 2 11.078 7.753 1.751 1.00 0.00 H new ATOM 0 HB3 GLN A 2 11.836 6.495 0.795 1.00 0.00 H new ATOM 0 HG2 GLN A 2 13.293 7.974 -0.173 1.00 0.00 H new ATOM 0 HG3 GLN A 2 12.007 9.096 -0.571 1.00 0.00 H new ATOM 0 HE21 GLN A 2 11.232 10.585 1.240 1.00 0.00 H new ATOM 0 HE22 GLN A 2 12.386 11.019 2.505 1.00 0.00 H new ATOM 37 N CYS A 3 8.329 5.929 -0.163 1.00 0.00 N ATOM 38 CA CYS A 3 7.140 5.287 0.450 1.00 0.00 C ATOM 39 C CYS A 3 7.141 3.796 0.105 1.00 0.00 C ATOM 40 O CYS A 3 6.718 3.387 -0.957 1.00 0.00 O ATOM 41 CB CYS A 3 5.876 5.969 -0.072 1.00 0.00 C ATOM 42 SG CYS A 3 5.440 7.302 1.059 1.00 0.00 S ATOM 0 H CYS A 3 8.569 5.599 -1.098 1.00 0.00 H new ATOM 0 HA CYS A 3 7.168 5.392 1.535 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.044 6.362 -1.075 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.060 5.250 -0.144 1.00 0.00 H new ATOM 47 N LYS A 4 7.644 2.993 0.999 1.00 0.00 N ATOM 48 CA LYS A 4 7.723 1.524 0.756 1.00 0.00 C ATOM 49 C LYS A 4 6.456 1.009 0.084 1.00 0.00 C ATOM 50 O LYS A 4 5.372 1.068 0.631 1.00 0.00 O ATOM 51 CB LYS A 4 7.921 0.807 2.088 1.00 0.00 C ATOM 52 CG LYS A 4 9.027 1.517 2.860 1.00 0.00 C ATOM 53 CD LYS A 4 9.658 0.561 3.870 1.00 0.00 C ATOM 54 CE LYS A 4 8.905 0.645 5.199 1.00 0.00 C ATOM 55 NZ LYS A 4 9.885 0.766 6.314 1.00 0.00 N ATOM 0 H LYS A 4 8.010 3.296 1.902 1.00 0.00 H new ATOM 0 HA LYS A 4 8.565 1.326 0.092 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.995 0.812 2.662 1.00 0.00 H new ATOM 0 HB3 LYS A 4 8.186 -0.237 1.920 1.00 0.00 H new ATOM 0 HG2 LYS A 4 9.787 1.882 2.169 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.621 2.387 3.376 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.628 -0.459 3.488 1.00 0.00 H new ATOM 0 HD3 LYS A 4 10.708 0.815 4.019 1.00 0.00 H new ATOM 0 HE2 LYS A 4 8.233 1.503 5.196 1.00 0.00 H new ATOM 0 HE3 LYS A 4 8.288 -0.243 5.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.478 1.351 7.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 10.105 -0.180 6.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 10.757 1.212 5.963 1.00 0.00 H new ATOM 69 N THR A 5 6.599 0.474 -1.094 1.00 0.00 N ATOM 70 CA THR A 5 5.430 -0.087 -1.816 1.00 0.00 C ATOM 71 C THR A 5 5.710 -1.563 -2.077 1.00 0.00 C ATOM 72 O THR A 5 5.459 -2.075 -3.150 1.00 0.00 O ATOM 73 CB THR A 5 5.242 0.643 -3.147 1.00 0.00 C ATOM 74 OG1 THR A 5 6.252 0.232 -4.058 1.00 0.00 O ATOM 75 CG2 THR A 5 5.337 2.153 -2.924 1.00 0.00 C ATOM 0 H THR A 5 7.486 0.401 -1.592 1.00 0.00 H new ATOM 0 HA THR A 5 4.523 0.033 -1.223 1.00 0.00 H new ATOM 0 HB THR A 5 4.262 0.401 -3.557 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.080 -0.690 -4.343 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.203 2.670 -3.874 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.560 2.467 -2.227 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.316 2.399 -2.512 1.00 0.00 H new ATOM 83 N CYS A 6 6.249 -2.249 -1.104 1.00 0.00 N ATOM 84 CA CYS A 6 6.567 -3.696 -1.307 1.00 0.00 C ATOM 85 C CYS A 6 5.288 -4.455 -1.662 1.00 0.00 C ATOM 86 O CYS A 6 4.197 -3.923 -1.600 1.00 0.00 O ATOM 87 CB CYS A 6 7.160 -4.313 -0.033 1.00 0.00 C ATOM 88 SG CYS A 6 8.213 -3.122 0.830 1.00 0.00 S ATOM 0 H CYS A 6 6.482 -1.875 -0.184 1.00 0.00 H new ATOM 0 HA CYS A 6 7.296 -3.772 -2.114 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.356 -4.639 0.627 1.00 0.00 H new ATOM 0 HB3 CYS A 6 7.741 -5.199 -0.289 1.00 0.00 H new ATOM 93 N SER A 7 5.417 -5.701 -2.031 1.00 0.00 N ATOM 94 CA SER A 7 4.213 -6.505 -2.384 1.00 0.00 C ATOM 95 C SER A 7 3.893 -7.463 -1.237 1.00 0.00 C ATOM 96 O SER A 7 3.111 -8.382 -1.381 1.00 0.00 O ATOM 97 CB SER A 7 4.491 -7.310 -3.655 1.00 0.00 C ATOM 98 OG SER A 7 5.891 -7.526 -3.777 1.00 0.00 O ATOM 0 H SER A 7 6.305 -6.197 -2.103 1.00 0.00 H new ATOM 0 HA SER A 7 3.367 -5.840 -2.554 1.00 0.00 H new ATOM 0 HB2 SER A 7 3.966 -8.264 -3.617 1.00 0.00 H new ATOM 0 HB3 SER A 7 4.116 -6.775 -4.528 1.00 0.00 H new ATOM 0 HG SER A 7 6.179 -8.186 -3.112 1.00 0.00 H new ATOM 104 N PHE A 8 4.494 -7.254 -0.097 1.00 0.00 N ATOM 105 CA PHE A 8 4.228 -8.151 1.064 1.00 0.00 C ATOM 106 C PHE A 8 3.629 -7.331 2.207 1.00 0.00 C ATOM 107 O PHE A 8 2.958 -6.342 1.992 1.00 0.00 O ATOM 108 CB PHE A 8 5.536 -8.796 1.541 1.00 0.00 C ATOM 109 CG PHE A 8 6.549 -8.818 0.420 1.00 0.00 C ATOM 110 CD1 PHE A 8 6.414 -9.734 -0.629 1.00 0.00 C ATOM 111 CD2 PHE A 8 7.629 -7.927 0.435 1.00 0.00 C ATOM 112 CE1 PHE A 8 7.355 -9.758 -1.664 1.00 0.00 C ATOM 113 CE2 PHE A 8 8.573 -7.951 -0.599 1.00 0.00 C ATOM 114 CZ PHE A 8 8.436 -8.866 -1.649 1.00 0.00 C ATOM 0 H PHE A 8 5.158 -6.500 0.081 1.00 0.00 H new ATOM 0 HA PHE A 8 3.532 -8.933 0.759 1.00 0.00 H new ATOM 0 HB2 PHE A 8 5.935 -8.241 2.390 1.00 0.00 H new ATOM 0 HB3 PHE A 8 5.344 -9.812 1.887 1.00 0.00 H new ATOM 0 HD1 PHE A 8 5.583 -10.423 -0.640 1.00 0.00 H new ATOM 0 HD2 PHE A 8 7.734 -7.220 1.245 1.00 0.00 H new ATOM 0 HE1 PHE A 8 7.248 -10.464 -2.474 1.00 0.00 H new ATOM 0 HE2 PHE A 8 9.406 -7.264 -0.586 1.00 0.00 H new ATOM 0 HZ PHE A 8 9.163 -8.885 -2.447 1.00 0.00 H new ATOM 124 N TYR A 9 3.870 -7.735 3.425 1.00 0.00 N ATOM 125 CA TYR A 9 3.321 -6.981 4.589 1.00 0.00 C ATOM 126 C TYR A 9 4.442 -6.734 5.596 1.00 0.00 C ATOM 127 O TYR A 9 4.263 -6.878 6.789 1.00 0.00 O ATOM 128 CB TYR A 9 2.201 -7.785 5.269 1.00 0.00 C ATOM 129 CG TYR A 9 2.150 -9.191 4.713 1.00 0.00 C ATOM 130 CD1 TYR A 9 3.232 -10.058 4.904 1.00 0.00 C ATOM 131 CD2 TYR A 9 1.023 -9.622 4.008 1.00 0.00 C ATOM 132 CE1 TYR A 9 3.185 -11.358 4.388 1.00 0.00 C ATOM 133 CE2 TYR A 9 0.976 -10.922 3.491 1.00 0.00 C ATOM 134 CZ TYR A 9 2.057 -11.790 3.682 1.00 0.00 C ATOM 135 OH TYR A 9 2.011 -13.071 3.172 1.00 0.00 O ATOM 0 H TYR A 9 4.425 -8.557 3.665 1.00 0.00 H new ATOM 0 HA TYR A 9 2.913 -6.033 4.238 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.370 -7.818 6.345 1.00 0.00 H new ATOM 0 HB3 TYR A 9 1.243 -7.290 5.112 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.102 -9.724 5.449 1.00 0.00 H new ATOM 0 HD2 TYR A 9 0.188 -8.952 3.862 1.00 0.00 H new ATOM 0 HE1 TYR A 9 4.019 -12.028 4.535 1.00 0.00 H new ATOM 0 HE2 TYR A 9 0.106 -11.255 2.945 1.00 0.00 H new ATOM 0 HH TYR A 9 1.157 -13.209 2.711 1.00 0.00 H new ATOM 145 N THR A 10 5.601 -6.369 5.127 1.00 0.00 N ATOM 146 CA THR A 10 6.736 -6.121 6.061 1.00 0.00 C ATOM 147 C THR A 10 7.941 -5.615 5.269 1.00 0.00 C ATOM 148 O THR A 10 8.601 -6.365 4.579 1.00 0.00 O ATOM 149 CB THR A 10 7.111 -7.421 6.782 1.00 0.00 C ATOM 150 OG1 THR A 10 8.522 -7.479 6.944 1.00 0.00 O ATOM 151 CG2 THR A 10 6.642 -8.626 5.961 1.00 0.00 C ATOM 0 H THR A 10 5.813 -6.231 4.139 1.00 0.00 H new ATOM 0 HA THR A 10 6.439 -5.375 6.798 1.00 0.00 H new ATOM 0 HB THR A 10 6.627 -7.443 7.759 1.00 0.00 H new ATOM 0 HG1 THR A 10 8.764 -8.309 7.406 1.00 0.00 H new ATOM 0 HG21 THR A 10 6.912 -9.546 6.479 1.00 0.00 H new ATOM 0 HG22 THR A 10 5.560 -8.583 5.837 1.00 0.00 H new ATOM 0 HG23 THR A 10 7.120 -8.607 4.982 1.00 0.00 H new ATOM 159 N CYS A 11 8.235 -4.350 5.366 1.00 0.00 N ATOM 160 CA CYS A 11 9.400 -3.798 4.621 1.00 0.00 C ATOM 161 C CYS A 11 10.441 -3.277 5.617 1.00 0.00 C ATOM 162 O CYS A 11 10.298 -2.191 6.142 1.00 0.00 O ATOM 163 CB CYS A 11 8.938 -2.646 3.730 1.00 0.00 C ATOM 164 SG CYS A 11 7.528 -3.175 2.729 1.00 0.00 S ATOM 0 H CYS A 11 7.719 -3.674 5.929 1.00 0.00 H new ATOM 0 HA CYS A 11 9.840 -4.583 4.005 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.660 -1.789 4.343 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.754 -2.324 3.084 1.00 0.00 H new ATOM 169 N PRO A 12 11.463 -4.064 5.842 1.00 0.00 N ATOM 170 CA PRO A 12 12.548 -3.698 6.766 1.00 0.00 C ATOM 171 C PRO A 12 13.461 -2.662 6.109 1.00 0.00 C ATOM 172 O PRO A 12 14.109 -1.878 6.772 1.00 0.00 O ATOM 173 CB PRO A 12 13.284 -5.021 6.999 1.00 0.00 C ATOM 174 CG PRO A 12 12.945 -5.925 5.791 1.00 0.00 C ATOM 175 CD PRO A 12 11.633 -5.382 5.197 1.00 0.00 C ATOM 0 HA PRO A 12 12.198 -3.251 7.697 1.00 0.00 H new ATOM 0 HB2 PRO A 12 14.359 -4.860 7.074 1.00 0.00 H new ATOM 0 HB3 PRO A 12 12.965 -5.484 7.933 1.00 0.00 H new ATOM 0 HG2 PRO A 12 13.745 -5.901 5.051 1.00 0.00 H new ATOM 0 HG3 PRO A 12 12.830 -6.963 6.103 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.695 -5.290 4.113 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.794 -6.043 5.414 1.00 0.00 H new ATOM 183 N ASN A 13 13.506 -2.651 4.805 1.00 0.00 N ATOM 184 CA ASN A 13 14.367 -1.660 4.098 1.00 0.00 C ATOM 185 C ASN A 13 13.505 -0.483 3.635 1.00 0.00 C ATOM 186 O ASN A 13 12.302 -0.482 3.802 1.00 0.00 O ATOM 187 CB ASN A 13 15.023 -2.321 2.882 1.00 0.00 C ATOM 188 CG ASN A 13 13.954 -3.010 2.030 1.00 0.00 C ATOM 189 OD1 ASN A 13 12.779 -2.739 2.175 1.00 0.00 O ATOM 190 ND2 ASN A 13 14.317 -3.894 1.142 1.00 0.00 N ATOM 0 H ASN A 13 12.985 -3.284 4.199 1.00 0.00 H new ATOM 0 HA ASN A 13 15.143 -1.304 4.776 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.548 -1.573 2.288 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.766 -3.048 3.208 1.00 0.00 H new ATOM 0 HD21 ASN A 13 13.614 -4.359 0.568 1.00 0.00 H new ATOM 0 HD22 ASN A 13 15.304 -4.120 1.022 1.00 0.00 H new ATOM 197 N SER A 14 14.109 0.517 3.054 1.00 0.00 N ATOM 198 CA SER A 14 13.317 1.691 2.580 1.00 0.00 C ATOM 199 C SER A 14 13.114 1.586 1.067 1.00 0.00 C ATOM 200 O SER A 14 13.770 0.812 0.399 1.00 0.00 O ATOM 201 CB SER A 14 14.070 2.980 2.908 1.00 0.00 C ATOM 202 OG SER A 14 14.829 2.791 4.096 1.00 0.00 O ATOM 0 H SER A 14 15.114 0.574 2.887 1.00 0.00 H new ATOM 0 HA SER A 14 12.347 1.703 3.078 1.00 0.00 H new ATOM 0 HB2 SER A 14 14.727 3.251 2.082 1.00 0.00 H new ATOM 0 HB3 SER A 14 13.367 3.802 3.039 1.00 0.00 H new ATOM 0 HG SER A 14 15.315 3.615 4.308 1.00 0.00 H new ATOM 208 N GLU A 15 12.210 2.353 0.518 1.00 0.00 N ATOM 209 CA GLU A 15 11.978 2.277 -0.952 1.00 0.00 C ATOM 210 C GLU A 15 11.644 3.665 -1.509 1.00 0.00 C ATOM 211 O GLU A 15 10.498 4.070 -1.556 1.00 0.00 O ATOM 212 CB GLU A 15 10.819 1.320 -1.237 1.00 0.00 C ATOM 213 CG GLU A 15 10.969 0.744 -2.648 1.00 0.00 C ATOM 214 CD GLU A 15 9.675 0.966 -3.432 1.00 0.00 C ATOM 215 OE1 GLU A 15 9.087 2.025 -3.280 1.00 0.00 O ATOM 216 OE2 GLU A 15 9.294 0.074 -4.173 1.00 0.00 O ATOM 0 H GLU A 15 11.627 3.023 1.020 1.00 0.00 H new ATOM 0 HA GLU A 15 12.884 1.911 -1.435 1.00 0.00 H new ATOM 0 HB2 GLU A 15 10.809 0.514 -0.503 1.00 0.00 H new ATOM 0 HB3 GLU A 15 9.868 1.846 -1.146 1.00 0.00 H new ATOM 0 HG2 GLU A 15 11.803 1.223 -3.160 1.00 0.00 H new ATOM 0 HG3 GLU A 15 11.196 -0.321 -2.595 1.00 0.00 H new ATOM 223 N THR A 16 12.641 4.388 -1.937 1.00 0.00 N ATOM 224 CA THR A 16 12.405 5.746 -2.505 1.00 0.00 C ATOM 225 C THR A 16 11.477 5.643 -3.721 1.00 0.00 C ATOM 226 O THR A 16 11.892 5.250 -4.793 1.00 0.00 O ATOM 227 CB THR A 16 13.741 6.348 -2.942 1.00 0.00 C ATOM 228 OG1 THR A 16 14.585 6.495 -1.808 1.00 0.00 O ATOM 229 CG2 THR A 16 13.502 7.715 -3.586 1.00 0.00 C ATOM 0 H THR A 16 13.618 4.094 -1.918 1.00 0.00 H new ATOM 0 HA THR A 16 11.942 6.380 -1.748 1.00 0.00 H new ATOM 0 HB THR A 16 14.218 5.688 -3.667 1.00 0.00 H new ATOM 0 HG1 THR A 16 15.443 6.879 -2.086 1.00 0.00 H new ATOM 0 HG21 THR A 16 14.455 8.142 -3.897 1.00 0.00 H new ATOM 0 HG22 THR A 16 12.855 7.599 -4.456 1.00 0.00 H new ATOM 0 HG23 THR A 16 13.025 8.379 -2.865 1.00 0.00 H new ATOM 237 N CYS A 17 10.224 5.988 -3.570 1.00 0.00 N ATOM 238 CA CYS A 17 9.287 5.904 -4.727 1.00 0.00 C ATOM 239 C CYS A 17 9.922 6.578 -5.946 1.00 0.00 C ATOM 240 O CYS A 17 10.860 7.338 -5.816 1.00 0.00 O ATOM 241 CB CYS A 17 7.956 6.580 -4.379 1.00 0.00 C ATOM 242 SG CYS A 17 6.717 5.294 -4.067 1.00 0.00 S ATOM 0 H CYS A 17 9.812 6.323 -2.699 1.00 0.00 H new ATOM 0 HA CYS A 17 9.092 4.857 -4.958 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.072 7.214 -3.500 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.634 7.225 -5.197 1.00 0.00 H new ATOM 247 N PRO A 18 9.403 6.251 -7.103 1.00 0.00 N ATOM 248 CA PRO A 18 9.908 6.778 -8.384 1.00 0.00 C ATOM 249 C PRO A 18 9.419 8.206 -8.657 1.00 0.00 C ATOM 250 O PRO A 18 8.451 8.672 -8.090 1.00 0.00 O ATOM 251 CB PRO A 18 9.328 5.811 -9.417 1.00 0.00 C ATOM 252 CG PRO A 18 8.093 5.150 -8.759 1.00 0.00 C ATOM 253 CD PRO A 18 8.263 5.319 -7.239 1.00 0.00 C ATOM 0 HA PRO A 18 10.996 6.840 -8.400 1.00 0.00 H new ATOM 0 HB2 PRO A 18 9.045 6.340 -10.327 1.00 0.00 H new ATOM 0 HB3 PRO A 18 10.065 5.059 -9.701 1.00 0.00 H new ATOM 0 HG2 PRO A 18 7.172 5.622 -9.101 1.00 0.00 H new ATOM 0 HG3 PRO A 18 8.029 4.095 -9.027 1.00 0.00 H new ATOM 0 HD2 PRO A 18 7.361 5.723 -6.780 1.00 0.00 H new ATOM 0 HD3 PRO A 18 8.468 4.365 -6.753 1.00 0.00 H new ATOM 261 N ASP A 19 10.090 8.888 -9.548 1.00 0.00 N ATOM 262 CA ASP A 19 9.698 10.281 -9.914 1.00 0.00 C ATOM 263 C ASP A 19 9.395 11.113 -8.667 1.00 0.00 C ATOM 264 O ASP A 19 9.730 10.747 -7.557 1.00 0.00 O ATOM 265 CB ASP A 19 8.456 10.240 -10.806 1.00 0.00 C ATOM 266 CG ASP A 19 8.668 11.150 -12.017 1.00 0.00 C ATOM 267 OD1 ASP A 19 9.813 11.452 -12.313 1.00 0.00 O ATOM 268 OD2 ASP A 19 7.683 11.530 -12.630 1.00 0.00 O ATOM 0 H ASP A 19 10.906 8.532 -10.045 1.00 0.00 H new ATOM 0 HA ASP A 19 10.530 10.744 -10.445 1.00 0.00 H new ATOM 0 HB2 ASP A 19 8.265 9.218 -11.134 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.580 10.563 -10.243 1.00 0.00 H new ATOM 273 N GLY A 20 8.761 12.239 -8.858 1.00 0.00 N ATOM 274 CA GLY A 20 8.416 13.128 -7.717 1.00 0.00 C ATOM 275 C GLY A 20 7.128 12.633 -7.075 1.00 0.00 C ATOM 276 O GLY A 20 6.098 13.272 -7.149 1.00 0.00 O ATOM 0 H GLY A 20 8.464 12.583 -9.771 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.224 13.132 -6.985 1.00 0.00 H new ATOM 0 HA3 GLY A 20 8.294 14.154 -8.063 1.00 0.00 H new ATOM 280 N LYS A 21 7.181 11.498 -6.444 1.00 0.00 N ATOM 281 CA LYS A 21 5.961 10.965 -5.796 1.00 0.00 C ATOM 282 C LYS A 21 5.740 11.725 -4.500 1.00 0.00 C ATOM 283 O LYS A 21 6.339 12.757 -4.276 1.00 0.00 O ATOM 284 CB LYS A 21 6.137 9.481 -5.491 1.00 0.00 C ATOM 285 CG LYS A 21 5.390 8.644 -6.530 1.00 0.00 C ATOM 286 CD LYS A 21 3.949 9.148 -6.684 1.00 0.00 C ATOM 287 CE LYS A 21 3.744 9.694 -8.098 1.00 0.00 C ATOM 288 NZ LYS A 21 3.057 11.014 -8.025 1.00 0.00 N ATOM 0 H LYS A 21 8.015 10.919 -6.350 1.00 0.00 H new ATOM 0 HA LYS A 21 5.105 11.086 -6.460 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.196 9.223 -5.496 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.760 9.259 -4.493 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.906 8.698 -7.489 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.386 7.597 -6.228 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.247 8.337 -6.491 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.745 9.927 -5.949 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.705 9.799 -8.602 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.150 8.995 -8.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.466 11.145 -8.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.458 11.047 -7.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 3.767 11.773 -7.978 1.00 0.00 H new ATOM 302 N ASN A 22 4.881 11.255 -3.641 1.00 0.00 N ATOM 303 CA ASN A 22 4.652 12.031 -2.388 1.00 0.00 C ATOM 304 C ASN A 22 4.167 11.157 -1.232 1.00 0.00 C ATOM 305 O ASN A 22 4.478 11.425 -0.089 1.00 0.00 O ATOM 306 CB ASN A 22 3.596 13.104 -2.662 1.00 0.00 C ATOM 307 CG ASN A 22 4.282 14.368 -3.194 1.00 0.00 C ATOM 308 OD1 ASN A 22 4.645 14.418 -4.449 1.00 0.00 O flip ATOM 309 ND2 ASN A 22 4.487 15.316 -2.463 1.00 0.00 N flip ATOM 0 H ASN A 22 4.342 10.395 -3.743 1.00 0.00 H new ATOM 0 HA ASN A 22 5.606 12.468 -2.094 1.00 0.00 H new ATOM 0 HB2 ASN A 22 2.869 12.738 -3.388 1.00 0.00 H new ATOM 0 HB3 ASN A 22 3.047 13.332 -1.748 1.00 0.00 H new ATOM 0 HD21 ASN A 22 4.203 15.276 -1.484 1.00 0.00 H new ATOM 0 HD22 ASN A 22 4.943 16.152 -2.828 1.00 0.00 H new ATOM 316 N ILE A 23 3.379 10.151 -1.478 1.00 0.00 N ATOM 317 CA ILE A 23 2.884 9.358 -0.323 1.00 0.00 C ATOM 318 C ILE A 23 2.994 7.857 -0.563 1.00 0.00 C ATOM 319 O ILE A 23 3.265 7.382 -1.647 1.00 0.00 O ATOM 320 CB ILE A 23 1.416 9.745 -0.046 1.00 0.00 C ATOM 321 CG1 ILE A 23 1.359 10.557 1.243 1.00 0.00 C ATOM 322 CG2 ILE A 23 0.515 8.502 0.103 1.00 0.00 C ATOM 323 CD1 ILE A 23 -0.093 10.683 1.695 1.00 0.00 C ATOM 0 H ILE A 23 3.064 9.850 -2.400 1.00 0.00 H new ATOM 0 HA ILE A 23 3.508 9.587 0.541 1.00 0.00 H new ATOM 0 HB ILE A 23 1.050 10.326 -0.892 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.953 10.073 2.018 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.789 11.546 1.083 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -0.510 8.817 0.297 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.547 7.917 -0.816 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.871 7.892 0.934 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -0.138 11.263 2.617 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -0.673 11.186 0.921 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -0.507 9.690 1.871 1.00 0.00 H new ATOM 335 N CYS A 24 2.733 7.128 0.481 1.00 0.00 N ATOM 336 CA CYS A 24 2.750 5.654 0.433 1.00 0.00 C ATOM 337 C CYS A 24 1.292 5.211 0.405 1.00 0.00 C ATOM 338 O CYS A 24 0.431 5.934 0.854 1.00 0.00 O ATOM 339 CB CYS A 24 3.407 5.103 1.708 1.00 0.00 C ATOM 340 SG CYS A 24 4.432 6.361 2.536 1.00 0.00 S ATOM 0 H CYS A 24 2.501 7.513 1.396 1.00 0.00 H new ATOM 0 HA CYS A 24 3.305 5.295 -0.434 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.635 4.754 2.394 1.00 0.00 H new ATOM 0 HB3 CYS A 24 4.023 4.240 1.456 1.00 0.00 H new ATOM 345 N VAL A 25 0.983 4.055 -0.105 1.00 0.00 N ATOM 346 CA VAL A 25 -0.448 3.649 -0.119 1.00 0.00 C ATOM 347 C VAL A 25 -0.589 2.142 0.075 1.00 0.00 C ATOM 348 O VAL A 25 -0.283 1.355 -0.802 1.00 0.00 O ATOM 349 CB VAL A 25 -1.093 4.056 -1.446 1.00 0.00 C ATOM 350 CG1 VAL A 25 -0.827 5.538 -1.702 1.00 0.00 C ATOM 351 CG2 VAL A 25 -0.500 3.226 -2.582 1.00 0.00 C ATOM 0 H VAL A 25 1.641 3.386 -0.505 1.00 0.00 H new ATOM 0 HA VAL A 25 -0.953 4.155 0.704 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.168 3.880 -1.397 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -1.285 5.832 -2.646 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -1.254 6.129 -0.892 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.248 5.712 -1.750 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.961 3.518 -3.525 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.575 3.398 -2.635 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.690 2.169 -2.398 1.00 0.00 H new ATOM 361 N LYS A 26 -1.079 1.747 1.222 1.00 0.00 N ATOM 362 CA LYS A 26 -1.290 0.300 1.503 1.00 0.00 C ATOM 363 C LYS A 26 -2.795 0.039 1.488 1.00 0.00 C ATOM 364 O LYS A 26 -3.498 0.353 2.426 1.00 0.00 O ATOM 365 CB LYS A 26 -0.734 -0.042 2.883 1.00 0.00 C ATOM 366 CG LYS A 26 0.111 -1.310 2.800 1.00 0.00 C ATOM 367 CD LYS A 26 1.400 -1.102 3.594 1.00 0.00 C ATOM 368 CE LYS A 26 1.943 -2.457 4.050 1.00 0.00 C ATOM 369 NZ LYS A 26 1.195 -2.911 5.256 1.00 0.00 N ATOM 0 H LYS A 26 -1.344 2.374 1.982 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.783 -0.311 0.756 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -0.130 0.785 3.257 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.552 -0.184 3.590 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.444 -2.159 3.199 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.342 -1.541 1.760 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.140 -0.590 2.979 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.209 -0.466 4.458 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.842 -3.189 3.249 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.006 -2.377 4.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.687 -3.720 5.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.141 -2.133 5.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.234 -3.197 4.981 1.00 0.00 H new ATOM 383 N ARG A 27 -3.303 -0.507 0.425 1.00 0.00 N ATOM 384 CA ARG A 27 -4.770 -0.748 0.352 1.00 0.00 C ATOM 385 C ARG A 27 -5.073 -2.215 0.648 1.00 0.00 C ATOM 386 O ARG A 27 -4.259 -3.083 0.417 1.00 0.00 O ATOM 387 CB ARG A 27 -5.261 -0.400 -1.051 1.00 0.00 C ATOM 388 CG ARG A 27 -4.483 0.809 -1.576 1.00 0.00 C ATOM 389 CD ARG A 27 -3.645 0.393 -2.786 1.00 0.00 C ATOM 390 NE ARG A 27 -4.548 -0.043 -3.889 1.00 0.00 N ATOM 391 CZ ARG A 27 -4.318 0.346 -5.113 1.00 0.00 C ATOM 392 NH1 ARG A 27 -3.111 0.690 -5.472 1.00 0.00 N ATOM 393 NH2 ARG A 27 -5.295 0.393 -5.977 1.00 0.00 N ATOM 0 H ARG A 27 -2.771 -0.797 -0.395 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.277 -0.126 1.089 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -5.125 -1.252 -1.718 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.328 -0.179 -1.030 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.173 1.605 -1.855 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -3.837 1.207 -0.793 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.025 1.227 -3.117 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.969 -0.418 -2.513 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.346 -0.646 -3.687 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.348 0.655 -4.796 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.931 0.994 -6.429 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.238 0.126 -5.695 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.115 0.697 -6.934 1.00 0.00 H new ATOM 407 N SER A 28 -6.244 -2.501 1.150 1.00 0.00 N ATOM 408 CA SER A 28 -6.599 -3.914 1.451 1.00 0.00 C ATOM 409 C SER A 28 -8.122 -4.041 1.514 1.00 0.00 C ATOM 410 O SER A 28 -8.800 -3.253 2.151 1.00 0.00 O ATOM 411 CB SER A 28 -5.979 -4.328 2.787 1.00 0.00 C ATOM 412 OG SER A 28 -4.804 -3.564 3.015 1.00 0.00 O ATOM 0 H SER A 28 -6.969 -1.816 1.364 1.00 0.00 H new ATOM 0 HA SER A 28 -6.213 -4.568 0.669 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.692 -4.171 3.596 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.739 -5.391 2.776 1.00 0.00 H new ATOM 0 HG SER A 28 -4.405 -3.826 3.871 1.00 0.00 H new ATOM 418 N TRP A 29 -8.665 -5.014 0.833 1.00 0.00 N ATOM 419 CA TRP A 29 -10.142 -5.188 0.828 1.00 0.00 C ATOM 420 C TRP A 29 -10.499 -6.659 0.849 1.00 0.00 C ATOM 421 O TRP A 29 -9.775 -7.498 0.356 1.00 0.00 O ATOM 422 CB TRP A 29 -10.730 -4.575 -0.433 1.00 0.00 C ATOM 423 CG TRP A 29 -9.960 -5.048 -1.627 1.00 0.00 C ATOM 424 CD1 TRP A 29 -10.420 -5.930 -2.543 1.00 0.00 C ATOM 425 CD2 TRP A 29 -8.613 -4.687 -2.048 1.00 0.00 C ATOM 426 NE1 TRP A 29 -9.440 -6.135 -3.498 1.00 0.00 N ATOM 427 CE2 TRP A 29 -8.307 -5.390 -3.236 1.00 0.00 C ATOM 428 CE3 TRP A 29 -7.638 -3.827 -1.518 1.00 0.00 C ATOM 429 CZ2 TRP A 29 -7.075 -5.244 -3.876 1.00 0.00 C ATOM 430 CZ3 TRP A 29 -6.397 -3.676 -2.157 1.00 0.00 C ATOM 431 CH2 TRP A 29 -6.114 -4.381 -3.334 1.00 0.00 C ATOM 0 H TRP A 29 -8.146 -5.696 0.280 1.00 0.00 H new ATOM 0 HA TRP A 29 -10.546 -4.696 1.713 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -11.779 -4.854 -0.530 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -10.694 -3.487 -0.372 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -11.393 -6.398 -2.531 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -9.542 -6.760 -4.298 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -7.844 -3.277 -0.612 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -6.864 -5.792 -4.782 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -5.655 -3.012 -1.738 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -5.158 -4.260 -3.822 1.00 0.00 H new ATOM 442 N THR A 30 -11.634 -6.966 1.391 1.00 0.00 N ATOM 443 CA THR A 30 -12.077 -8.377 1.432 1.00 0.00 C ATOM 444 C THR A 30 -12.648 -8.733 0.065 1.00 0.00 C ATOM 445 O THR A 30 -13.306 -7.930 -0.566 1.00 0.00 O ATOM 446 CB THR A 30 -13.150 -8.556 2.505 1.00 0.00 C ATOM 447 OG1 THR A 30 -13.683 -7.287 2.856 1.00 0.00 O ATOM 448 CG2 THR A 30 -12.528 -9.211 3.738 1.00 0.00 C ATOM 0 H THR A 30 -12.279 -6.296 1.810 1.00 0.00 H new ATOM 0 HA THR A 30 -11.237 -9.028 1.673 1.00 0.00 H new ATOM 0 HB THR A 30 -13.950 -9.190 2.122 1.00 0.00 H new ATOM 0 HG1 THR A 30 -14.373 -7.401 3.543 1.00 0.00 H new ATOM 0 HG21 THR A 30 -13.291 -9.340 4.505 1.00 0.00 H new ATOM 0 HG22 THR A 30 -12.119 -10.184 3.466 1.00 0.00 H new ATOM 0 HG23 THR A 30 -11.730 -8.577 4.123 1.00 0.00 H new ATOM 456 N ALA A 31 -12.394 -9.913 -0.413 1.00 0.00 N ATOM 457 CA ALA A 31 -12.921 -10.276 -1.753 1.00 0.00 C ATOM 458 C ALA A 31 -12.504 -11.705 -2.109 1.00 0.00 C ATOM 459 O ALA A 31 -11.368 -12.096 -1.926 1.00 0.00 O ATOM 460 CB ALA A 31 -12.350 -9.293 -2.779 1.00 0.00 C ATOM 0 H ALA A 31 -11.851 -10.636 0.059 1.00 0.00 H new ATOM 0 HA ALA A 31 -14.010 -10.225 -1.753 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -12.726 -9.543 -3.771 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -12.655 -8.279 -2.520 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -11.262 -9.356 -2.777 1.00 0.00 H new ATOM 466 N VAL A 32 -13.418 -12.486 -2.619 1.00 0.00 N ATOM 467 CA VAL A 32 -13.082 -13.890 -2.988 1.00 0.00 C ATOM 468 C VAL A 32 -13.465 -14.136 -4.451 1.00 0.00 C ATOM 469 O VAL A 32 -14.611 -14.000 -4.832 1.00 0.00 O ATOM 470 CB VAL A 32 -13.857 -14.851 -2.083 1.00 0.00 C ATOM 471 CG1 VAL A 32 -15.331 -14.874 -2.497 1.00 0.00 C ATOM 472 CG2 VAL A 32 -13.272 -16.259 -2.210 1.00 0.00 C ATOM 0 H VAL A 32 -14.384 -12.211 -2.796 1.00 0.00 H new ATOM 0 HA VAL A 32 -12.012 -14.058 -2.862 1.00 0.00 H new ATOM 0 HB VAL A 32 -13.776 -14.515 -1.049 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -15.880 -15.559 -1.851 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -15.751 -13.872 -2.404 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -15.413 -15.207 -3.532 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -13.825 -16.942 -1.565 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -13.350 -16.593 -3.244 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -12.224 -16.246 -1.911 1.00 0.00 H new ATOM 482 N ARG A 33 -12.516 -14.492 -5.274 1.00 0.00 N ATOM 483 CA ARG A 33 -12.833 -14.741 -6.711 1.00 0.00 C ATOM 484 C ARG A 33 -12.530 -16.204 -7.063 1.00 0.00 C ATOM 485 O ARG A 33 -13.298 -17.094 -6.754 1.00 0.00 O ATOM 486 CB ARG A 33 -11.990 -13.809 -7.586 1.00 0.00 C ATOM 487 CG ARG A 33 -12.464 -12.366 -7.402 1.00 0.00 C ATOM 488 CD ARG A 33 -11.252 -11.439 -7.292 1.00 0.00 C ATOM 489 NE ARG A 33 -11.695 -10.097 -6.822 1.00 0.00 N ATOM 490 CZ ARG A 33 -12.600 -9.439 -7.492 1.00 0.00 C ATOM 491 NH1 ARG A 33 -12.690 -9.583 -8.785 1.00 0.00 N ATOM 492 NH2 ARG A 33 -13.414 -8.632 -6.867 1.00 0.00 N ATOM 0 H ARG A 33 -11.538 -14.621 -5.015 1.00 0.00 H new ATOM 0 HA ARG A 33 -13.890 -14.545 -6.889 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -10.937 -13.894 -7.317 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -12.076 -14.100 -8.633 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -13.088 -12.067 -8.244 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -13.079 -12.286 -6.505 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -10.523 -11.857 -6.598 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -10.758 -11.352 -8.260 1.00 0.00 H new ATOM 0 HE ARG A 33 -11.291 -9.693 -5.977 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -12.052 -10.211 -9.274 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -13.398 -9.068 -9.307 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -13.342 -8.517 -5.856 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -14.122 -8.117 -7.390 1.00 0.00 H new ATOM 506 N GLY A 34 -11.421 -16.465 -7.706 1.00 0.00 N ATOM 507 CA GLY A 34 -11.086 -17.872 -8.072 1.00 0.00 C ATOM 508 C GLY A 34 -9.601 -18.127 -7.798 1.00 0.00 C ATOM 509 O GLY A 34 -9.221 -19.172 -7.310 1.00 0.00 O ATOM 0 H GLY A 34 -10.735 -15.766 -7.992 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -11.698 -18.565 -7.495 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -11.309 -18.049 -9.124 1.00 0.00 H new ATOM 513 N ASP A 35 -8.761 -17.178 -8.106 1.00 0.00 N ATOM 514 CA ASP A 35 -7.304 -17.364 -7.860 1.00 0.00 C ATOM 515 C ASP A 35 -6.787 -16.210 -6.998 1.00 0.00 C ATOM 516 O ASP A 35 -6.060 -15.354 -7.460 1.00 0.00 O ATOM 517 CB ASP A 35 -6.558 -17.383 -9.196 1.00 0.00 C ATOM 518 CG ASP A 35 -6.114 -18.813 -9.512 1.00 0.00 C ATOM 519 OD1 ASP A 35 -5.218 -19.296 -8.840 1.00 0.00 O ATOM 520 OD2 ASP A 35 -6.679 -19.400 -10.419 1.00 0.00 O ATOM 0 H ASP A 35 -9.021 -16.282 -8.518 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.137 -18.309 -7.342 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -7.203 -17.007 -9.990 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -5.691 -16.723 -9.150 1.00 0.00 H new ATOM 525 N GLY A 36 -7.160 -16.182 -5.747 1.00 0.00 N ATOM 526 CA GLY A 36 -6.696 -15.088 -4.852 1.00 0.00 C ATOM 527 C GLY A 36 -7.201 -15.347 -3.428 1.00 0.00 C ATOM 528 O GLY A 36 -8.123 -16.112 -3.229 1.00 0.00 O ATOM 0 H GLY A 36 -7.768 -16.873 -5.307 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -5.607 -15.034 -4.859 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -7.065 -14.128 -5.212 1.00 0.00 H new ATOM 532 N PRO A 37 -6.574 -14.701 -2.479 1.00 0.00 N ATOM 533 CA PRO A 37 -6.928 -14.838 -1.055 1.00 0.00 C ATOM 534 C PRO A 37 -8.179 -14.017 -0.727 1.00 0.00 C ATOM 535 O PRO A 37 -8.957 -13.676 -1.595 1.00 0.00 O ATOM 536 CB PRO A 37 -5.702 -14.280 -0.327 1.00 0.00 C ATOM 537 CG PRO A 37 -4.981 -13.352 -1.333 1.00 0.00 C ATOM 538 CD PRO A 37 -5.455 -13.772 -2.737 1.00 0.00 C ATOM 0 HA PRO A 37 -7.160 -15.864 -0.769 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -5.998 -13.729 0.566 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -5.044 -15.086 -0.001 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -5.223 -12.307 -1.139 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -3.899 -13.450 -1.244 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -5.779 -12.911 -3.322 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.656 -14.257 -3.298 1.00 0.00 H new ATOM 546 N LYS A 38 -8.377 -13.699 0.523 1.00 0.00 N ATOM 547 CA LYS A 38 -9.573 -12.902 0.914 1.00 0.00 C ATOM 548 C LYS A 38 -9.234 -11.409 0.856 1.00 0.00 C ATOM 549 O LYS A 38 -9.737 -10.678 0.027 1.00 0.00 O ATOM 550 CB LYS A 38 -9.990 -13.272 2.340 1.00 0.00 C ATOM 551 CG LYS A 38 -10.157 -14.790 2.449 1.00 0.00 C ATOM 552 CD LYS A 38 -11.177 -15.116 3.544 1.00 0.00 C ATOM 553 CE LYS A 38 -12.544 -14.549 3.160 1.00 0.00 C ATOM 554 NZ LYS A 38 -13.601 -15.191 3.995 1.00 0.00 N ATOM 0 H LYS A 38 -7.760 -13.958 1.292 1.00 0.00 H new ATOM 0 HA LYS A 38 -10.392 -13.117 0.227 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -9.239 -12.927 3.050 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -10.925 -12.774 2.597 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -10.489 -15.199 1.495 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -9.199 -15.256 2.680 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -11.246 -16.195 3.681 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -10.852 -14.694 4.495 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -12.556 -13.469 3.306 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -12.741 -14.730 2.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -14.531 -14.806 3.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -13.594 -16.218 3.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -13.415 -14.997 5.000 1.00 0.00 H new ATOM 568 N ARG A 39 -8.388 -10.953 1.739 1.00 0.00 N ATOM 569 CA ARG A 39 -8.017 -9.514 1.749 1.00 0.00 C ATOM 570 C ARG A 39 -6.916 -9.250 0.719 1.00 0.00 C ATOM 571 O ARG A 39 -5.748 -9.451 0.982 1.00 0.00 O ATOM 572 CB ARG A 39 -7.518 -9.132 3.142 1.00 0.00 C ATOM 573 CG ARG A 39 -7.800 -7.651 3.400 1.00 0.00 C ATOM 574 CD ARG A 39 -8.655 -7.508 4.660 1.00 0.00 C ATOM 575 NE ARG A 39 -7.899 -8.036 5.831 1.00 0.00 N ATOM 576 CZ ARG A 39 -8.504 -8.213 6.974 1.00 0.00 C ATOM 577 NH1 ARG A 39 -9.191 -9.302 7.186 1.00 0.00 N ATOM 578 NH2 ARG A 39 -8.422 -7.302 7.905 1.00 0.00 N ATOM 0 H ARG A 39 -7.937 -11.520 2.457 1.00 0.00 H new ATOM 0 HA ARG A 39 -8.891 -8.915 1.494 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -8.012 -9.744 3.897 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -6.449 -9.328 3.223 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -6.863 -7.107 3.519 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -8.316 -7.214 2.545 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -8.913 -6.461 4.821 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -9.592 -8.053 4.542 1.00 0.00 H new ATOM 0 HE ARG A 39 -6.908 -8.259 5.739 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -9.255 -10.014 6.459 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -9.664 -9.441 8.079 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -7.885 -6.451 7.740 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -8.895 -7.441 8.798 1.00 0.00 H new ATOM 592 N GLU A 40 -7.278 -8.787 -0.446 1.00 0.00 N ATOM 593 CA GLU A 40 -6.244 -8.496 -1.480 1.00 0.00 C ATOM 594 C GLU A 40 -5.727 -7.077 -1.260 1.00 0.00 C ATOM 595 O GLU A 40 -6.464 -6.117 -1.369 1.00 0.00 O ATOM 596 CB GLU A 40 -6.837 -8.600 -2.895 1.00 0.00 C ATOM 597 CG GLU A 40 -8.188 -9.322 -2.865 1.00 0.00 C ATOM 598 CD GLU A 40 -8.033 -10.674 -2.164 1.00 0.00 C ATOM 599 OE1 GLU A 40 -6.934 -10.969 -1.725 1.00 0.00 O ATOM 600 OE2 GLU A 40 -9.016 -11.391 -2.076 1.00 0.00 O ATOM 0 H GLU A 40 -8.240 -8.598 -0.726 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.437 -9.223 -1.390 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.962 -7.603 -3.317 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.147 -9.137 -3.545 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -8.926 -8.713 -2.343 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -8.556 -9.468 -3.880 1.00 0.00 H new ATOM 607 N ILE A 41 -4.473 -6.928 -0.939 1.00 0.00 N ATOM 608 CA ILE A 41 -3.929 -5.563 -0.706 1.00 0.00 C ATOM 609 C ILE A 41 -3.082 -5.130 -1.902 1.00 0.00 C ATOM 610 O ILE A 41 -3.022 -5.805 -2.911 1.00 0.00 O ATOM 611 CB ILE A 41 -3.083 -5.561 0.573 1.00 0.00 C ATOM 612 CG1 ILE A 41 -1.763 -6.301 0.345 1.00 0.00 C ATOM 613 CG2 ILE A 41 -3.857 -6.256 1.693 1.00 0.00 C ATOM 614 CD1 ILE A 41 -0.683 -5.649 1.205 1.00 0.00 C ATOM 0 H ILE A 41 -3.804 -7.690 -0.828 1.00 0.00 H new ATOM 0 HA ILE A 41 -4.753 -4.859 -0.589 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.868 -4.528 0.848 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.870 -7.354 0.606 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.484 -6.260 -0.708 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -3.258 -6.256 2.604 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -4.791 -5.725 1.873 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -4.074 -7.284 1.402 1.00 0.00 H new ATOM 0 HD11 ILE A 41 0.264 -6.166 1.053 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -0.575 -4.602 0.921 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -0.967 -5.713 2.256 1.00 0.00 H new ATOM 626 N ARG A 42 -2.430 -4.006 -1.800 1.00 0.00 N ATOM 627 CA ARG A 42 -1.593 -3.522 -2.931 1.00 0.00 C ATOM 628 C ARG A 42 -0.663 -2.416 -2.424 1.00 0.00 C ATOM 629 O ARG A 42 -0.841 -1.892 -1.342 1.00 0.00 O ATOM 630 CB ARG A 42 -2.510 -2.983 -4.035 1.00 0.00 C ATOM 631 CG ARG A 42 -1.674 -2.389 -5.172 1.00 0.00 C ATOM 632 CD ARG A 42 -0.793 -3.479 -5.783 1.00 0.00 C ATOM 633 NE ARG A 42 -1.229 -3.740 -7.183 1.00 0.00 N ATOM 634 CZ ARG A 42 -2.103 -4.677 -7.429 1.00 0.00 C ATOM 635 NH1 ARG A 42 -1.754 -5.932 -7.338 1.00 0.00 N ATOM 636 NH2 ARG A 42 -3.325 -4.361 -7.760 1.00 0.00 N ATOM 0 H ARG A 42 -2.441 -3.400 -0.979 1.00 0.00 H new ATOM 0 HA ARG A 42 -0.991 -4.336 -3.335 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.141 -3.785 -4.418 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -3.175 -2.222 -3.627 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -2.327 -1.965 -5.935 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -1.055 -1.575 -4.795 1.00 0.00 H new ATOM 0 HD2 ARG A 42 0.252 -3.169 -5.768 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -0.863 -4.392 -5.192 1.00 0.00 H new ATOM 0 HE ARG A 42 -0.845 -3.187 -7.949 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -0.800 -6.178 -7.075 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -2.436 -6.666 -7.530 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -3.598 -3.380 -7.827 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -4.007 -5.095 -7.952 1.00 0.00 H new ATOM 650 N ARG A 43 0.332 -2.061 -3.188 1.00 0.00 N ATOM 651 CA ARG A 43 1.276 -0.995 -2.741 1.00 0.00 C ATOM 652 C ARG A 43 1.517 -0.007 -3.885 1.00 0.00 C ATOM 653 O ARG A 43 1.603 -0.384 -5.036 1.00 0.00 O ATOM 654 CB ARG A 43 2.607 -1.633 -2.339 1.00 0.00 C ATOM 655 CG ARG A 43 2.699 -1.710 -0.814 1.00 0.00 C ATOM 656 CD ARG A 43 1.861 -2.887 -0.309 1.00 0.00 C ATOM 657 NE ARG A 43 2.745 -3.871 0.376 1.00 0.00 N ATOM 658 CZ ARG A 43 3.558 -3.476 1.318 1.00 0.00 C ATOM 659 NH1 ARG A 43 3.425 -2.287 1.839 1.00 0.00 N ATOM 660 NH2 ARG A 43 4.501 -4.271 1.742 1.00 0.00 N ATOM 0 H ARG A 43 0.534 -2.462 -4.104 1.00 0.00 H new ATOM 0 HA ARG A 43 0.847 -0.467 -1.889 1.00 0.00 H new ATOM 0 HB2 ARG A 43 2.688 -2.631 -2.769 1.00 0.00 H new ATOM 0 HB3 ARG A 43 3.437 -1.047 -2.734 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.738 -1.832 -0.508 1.00 0.00 H new ATOM 0 HG3 ARG A 43 2.343 -0.780 -0.370 1.00 0.00 H new ATOM 0 HD2 ARG A 43 1.094 -2.532 0.379 1.00 0.00 H new ATOM 0 HD3 ARG A 43 1.346 -3.364 -1.143 1.00 0.00 H new ATOM 0 HE ARG A 43 2.715 -4.855 0.109 1.00 0.00 H new ATOM 0 HH11 ARG A 43 2.686 -1.666 1.510 1.00 0.00 H new ATOM 0 HH12 ARG A 43 4.060 -1.979 2.575 1.00 0.00 H new ATOM 0 HH21 ARG A 43 4.604 -5.202 1.338 1.00 0.00 H new ATOM 0 HH22 ARG A 43 5.136 -3.962 2.478 1.00 0.00 H new ATOM 674 N GLU A 44 1.633 1.257 -3.577 1.00 0.00 N ATOM 675 CA GLU A 44 1.877 2.263 -4.656 1.00 0.00 C ATOM 676 C GLU A 44 2.205 3.630 -4.045 1.00 0.00 C ATOM 677 O GLU A 44 2.399 3.762 -2.853 1.00 0.00 O ATOM 678 CB GLU A 44 0.625 2.385 -5.529 1.00 0.00 C ATOM 679 CG GLU A 44 1.030 2.368 -7.005 1.00 0.00 C ATOM 680 CD GLU A 44 0.109 3.298 -7.797 1.00 0.00 C ATOM 681 OE1 GLU A 44 -0.812 3.834 -7.203 1.00 0.00 O ATOM 682 OE2 GLU A 44 0.340 3.455 -8.985 1.00 0.00 O ATOM 0 H GLU A 44 1.570 1.637 -2.632 1.00 0.00 H new ATOM 0 HA GLU A 44 2.721 1.934 -5.262 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.060 1.563 -5.319 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.095 3.309 -5.297 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.067 2.687 -7.112 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.966 1.354 -7.399 1.00 0.00 H new ATOM 689 N CYS A 45 2.265 4.650 -4.862 1.00 0.00 N ATOM 690 CA CYS A 45 2.575 6.015 -4.345 1.00 0.00 C ATOM 691 C CYS A 45 1.582 7.016 -4.946 1.00 0.00 C ATOM 692 O CYS A 45 1.224 6.929 -6.104 1.00 0.00 O ATOM 693 CB CYS A 45 3.993 6.419 -4.752 1.00 0.00 C ATOM 694 SG CYS A 45 5.109 6.277 -3.337 1.00 0.00 S ATOM 0 H CYS A 45 2.112 4.595 -5.869 1.00 0.00 H new ATOM 0 HA CYS A 45 2.498 6.012 -3.258 1.00 0.00 H new ATOM 0 HB2 CYS A 45 4.342 5.783 -5.565 1.00 0.00 H new ATOM 0 HB3 CYS A 45 3.995 7.443 -5.125 1.00 0.00 H new ATOM 699 N ALA A 46 1.132 7.963 -4.170 1.00 0.00 N ATOM 700 CA ALA A 46 0.161 8.965 -4.698 1.00 0.00 C ATOM 701 C ALA A 46 0.151 10.188 -3.782 1.00 0.00 C ATOM 702 O ALA A 46 0.973 10.312 -2.900 1.00 0.00 O ATOM 703 CB ALA A 46 -1.233 8.342 -4.709 1.00 0.00 C ATOM 0 H ALA A 46 1.394 8.087 -3.192 1.00 0.00 H new ATOM 0 HA ALA A 46 0.447 9.263 -5.707 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -1.952 9.066 -5.093 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -1.231 7.458 -5.347 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -1.512 8.057 -3.695 1.00 0.00 H new ATOM 709 N ALA A 47 -0.793 11.074 -3.956 1.00 0.00 N ATOM 710 CA ALA A 47 -0.870 12.254 -3.050 1.00 0.00 C ATOM 711 C ALA A 47 -1.392 11.755 -1.701 1.00 0.00 C ATOM 712 O ALA A 47 -1.221 12.381 -0.675 1.00 0.00 O ATOM 713 CB ALA A 47 -1.827 13.297 -3.630 1.00 0.00 C ATOM 0 H ALA A 47 -1.509 11.032 -4.681 1.00 0.00 H new ATOM 0 HA ALA A 47 0.109 12.721 -2.937 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -1.877 14.156 -2.961 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -1.466 13.618 -4.607 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -2.820 12.861 -3.735 1.00 0.00 H new ATOM 719 N THR A 48 -2.010 10.602 -1.719 1.00 0.00 N ATOM 720 CA THR A 48 -2.548 9.973 -0.481 1.00 0.00 C ATOM 721 C THR A 48 -2.825 8.520 -0.801 1.00 0.00 C ATOM 722 O THR A 48 -2.116 7.620 -0.414 1.00 0.00 O ATOM 723 CB THR A 48 -3.873 10.613 -0.059 1.00 0.00 C ATOM 724 OG1 THR A 48 -4.446 11.287 -1.170 1.00 0.00 O ATOM 725 CG2 THR A 48 -3.624 11.610 1.075 1.00 0.00 C ATOM 0 H THR A 48 -2.167 10.057 -2.567 1.00 0.00 H new ATOM 0 HA THR A 48 -1.825 10.099 0.325 1.00 0.00 H new ATOM 0 HB THR A 48 -4.557 9.838 0.288 1.00 0.00 H new ATOM 0 HG1 THR A 48 -5.295 11.696 -0.902 1.00 0.00 H new ATOM 0 HG21 THR A 48 -4.569 12.064 1.374 1.00 0.00 H new ATOM 0 HG22 THR A 48 -3.186 11.090 1.927 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.940 12.387 0.733 1.00 0.00 H new ATOM 733 N CYS A 49 -3.881 8.300 -1.510 1.00 0.00 N ATOM 734 CA CYS A 49 -4.275 6.921 -1.879 1.00 0.00 C ATOM 735 C CYS A 49 -5.342 7.032 -2.987 1.00 0.00 C ATOM 736 O CYS A 49 -6.412 7.559 -2.757 1.00 0.00 O ATOM 737 CB CYS A 49 -4.825 6.191 -0.632 1.00 0.00 C ATOM 738 SG CYS A 49 -4.982 7.333 0.783 1.00 0.00 S ATOM 0 H CYS A 49 -4.503 9.030 -1.858 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.426 6.344 -2.245 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -5.798 5.756 -0.861 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -4.162 5.368 -0.367 1.00 0.00 H new ATOM 743 N PRO A 50 -4.989 6.586 -4.178 1.00 0.00 N ATOM 744 CA PRO A 50 -5.866 6.679 -5.372 1.00 0.00 C ATOM 745 C PRO A 50 -7.096 5.741 -5.399 1.00 0.00 C ATOM 746 O PRO A 50 -8.096 6.096 -5.989 1.00 0.00 O ATOM 747 CB PRO A 50 -4.918 6.384 -6.539 1.00 0.00 C ATOM 748 CG PRO A 50 -3.714 5.616 -5.949 1.00 0.00 C ATOM 749 CD PRO A 50 -3.682 5.943 -4.444 1.00 0.00 C ATOM 0 HA PRO A 50 -6.338 7.661 -5.401 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -5.419 5.790 -7.304 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -4.592 7.308 -7.016 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -3.821 4.543 -6.111 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -2.785 5.920 -6.432 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -3.553 5.042 -3.844 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -2.855 6.609 -4.200 1.00 0.00 H new ATOM 757 N PRO A 51 -7.012 4.587 -4.802 1.00 0.00 N ATOM 758 CA PRO A 51 -8.133 3.630 -4.805 1.00 0.00 C ATOM 759 C PRO A 51 -9.211 4.072 -3.821 1.00 0.00 C ATOM 760 O PRO A 51 -10.295 4.464 -4.204 1.00 0.00 O ATOM 761 CB PRO A 51 -7.489 2.320 -4.356 1.00 0.00 C ATOM 762 CG PRO A 51 -6.211 2.720 -3.590 1.00 0.00 C ATOM 763 CD PRO A 51 -5.829 4.128 -4.074 1.00 0.00 C ATOM 0 HA PRO A 51 -8.623 3.546 -5.775 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -8.165 1.751 -3.718 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -7.250 1.688 -5.212 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -6.387 2.715 -2.514 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -5.405 2.012 -3.785 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -5.594 4.787 -3.238 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -4.949 4.104 -4.717 1.00 0.00 H new ATOM 771 N SER A 52 -8.920 4.016 -2.554 1.00 0.00 N ATOM 772 CA SER A 52 -9.929 4.436 -1.550 1.00 0.00 C ATOM 773 C SER A 52 -9.309 5.464 -0.606 1.00 0.00 C ATOM 774 O SER A 52 -8.205 5.929 -0.815 1.00 0.00 O ATOM 775 CB SER A 52 -10.396 3.220 -0.750 1.00 0.00 C ATOM 776 OG SER A 52 -11.729 2.898 -1.124 1.00 0.00 O ATOM 0 H SER A 52 -8.029 3.698 -2.172 1.00 0.00 H new ATOM 0 HA SER A 52 -10.784 4.880 -2.059 1.00 0.00 H new ATOM 0 HB2 SER A 52 -9.738 2.372 -0.938 1.00 0.00 H new ATOM 0 HB3 SER A 52 -10.346 3.432 0.318 1.00 0.00 H new ATOM 0 HG SER A 52 -11.827 1.925 -1.180 1.00 0.00 H new ATOM 782 N LYS A 53 -10.006 5.817 0.436 1.00 0.00 N ATOM 783 CA LYS A 53 -9.456 6.810 1.398 1.00 0.00 C ATOM 784 C LYS A 53 -9.267 6.130 2.750 1.00 0.00 C ATOM 785 O LYS A 53 -8.202 6.166 3.333 1.00 0.00 O ATOM 786 CB LYS A 53 -10.428 7.982 1.543 1.00 0.00 C ATOM 787 CG LYS A 53 -9.835 9.020 2.496 1.00 0.00 C ATOM 788 CD LYS A 53 -9.686 10.355 1.766 1.00 0.00 C ATOM 789 CE LYS A 53 -8.745 11.269 2.553 1.00 0.00 C ATOM 790 NZ LYS A 53 -8.416 12.468 1.731 1.00 0.00 N ATOM 0 H LYS A 53 -10.934 5.460 0.663 1.00 0.00 H new ATOM 0 HA LYS A 53 -8.500 7.187 1.035 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -10.618 8.433 0.569 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -11.386 7.629 1.923 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -10.479 9.140 3.367 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -8.865 8.682 2.861 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -9.294 10.190 0.762 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -10.661 10.830 1.653 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -9.214 11.574 3.488 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -7.833 10.732 2.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -7.776 13.090 2.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -7.952 12.168 0.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -9.290 12.983 1.504 1.00 0.00 H new ATOM 804 N LEU A 54 -10.292 5.492 3.244 1.00 0.00 N ATOM 805 CA LEU A 54 -10.163 4.790 4.551 1.00 0.00 C ATOM 806 C LEU A 54 -11.384 3.909 4.825 1.00 0.00 C ATOM 807 O LEU A 54 -11.318 2.990 5.618 1.00 0.00 O ATOM 808 CB LEU A 54 -9.990 5.803 5.679 1.00 0.00 C ATOM 809 CG LEU A 54 -9.185 5.164 6.813 1.00 0.00 C ATOM 810 CD1 LEU A 54 -7.930 4.489 6.244 1.00 0.00 C ATOM 811 CD2 LEU A 54 -8.777 6.251 7.806 1.00 0.00 C ATOM 0 H LEU A 54 -11.209 5.427 2.802 1.00 0.00 H new ATOM 0 HA LEU A 54 -9.282 4.150 4.505 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -9.478 6.692 5.310 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -10.964 6.126 6.046 1.00 0.00 H new ATOM 0 HG LEU A 54 -9.794 4.413 7.316 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -7.361 4.036 7.056 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -8.223 3.718 5.532 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -7.313 5.233 5.740 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -8.203 5.805 8.618 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -8.167 6.998 7.298 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -9.670 6.727 8.212 1.00 0.00 H new ATOM 823 N GLY A 55 -12.487 4.143 4.171 1.00 0.00 N ATOM 824 CA GLY A 55 -13.662 3.263 4.412 1.00 0.00 C ATOM 825 C GLY A 55 -13.187 1.841 4.132 1.00 0.00 C ATOM 826 O GLY A 55 -13.651 0.880 4.714 1.00 0.00 O ATOM 0 H GLY A 55 -12.625 4.892 3.492 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -14.019 3.360 5.437 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -14.492 3.533 3.759 1.00 0.00 H new ATOM 830 N LEU A 56 -12.206 1.727 3.279 1.00 0.00 N ATOM 831 CA LEU A 56 -11.605 0.406 2.972 1.00 0.00 C ATOM 832 C LEU A 56 -10.357 0.299 3.853 1.00 0.00 C ATOM 833 O LEU A 56 -10.340 0.816 4.952 1.00 0.00 O ATOM 834 CB LEU A 56 -11.208 0.370 1.492 1.00 0.00 C ATOM 835 CG LEU A 56 -11.618 -0.961 0.847 1.00 0.00 C ATOM 836 CD1 LEU A 56 -10.704 -1.233 -0.347 1.00 0.00 C ATOM 837 CD2 LEU A 56 -11.490 -2.114 1.854 1.00 0.00 C ATOM 0 H LEU A 56 -11.791 2.510 2.775 1.00 0.00 H new ATOM 0 HA LEU A 56 -12.295 -0.416 3.161 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -11.683 1.196 0.964 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -10.131 0.508 1.397 1.00 0.00 H new ATOM 0 HG LEU A 56 -12.657 -0.894 0.525 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -10.986 -2.177 -0.814 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -10.803 -0.426 -1.073 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -9.670 -1.291 -0.008 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -11.785 -3.048 1.377 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -10.456 -2.190 2.191 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -12.138 -1.923 2.710 1.00 0.00 H new ATOM 849 N THR A 57 -9.299 -0.318 3.403 1.00 0.00 N ATOM 850 CA THR A 57 -8.094 -0.363 4.272 1.00 0.00 C ATOM 851 C THR A 57 -6.943 0.364 3.587 1.00 0.00 C ATOM 852 O THR A 57 -6.137 -0.242 2.915 1.00 0.00 O ATOM 853 CB THR A 57 -7.661 -1.800 4.551 1.00 0.00 C ATOM 854 OG1 THR A 57 -8.589 -2.414 5.435 1.00 0.00 O ATOM 855 CG2 THR A 57 -6.269 -1.768 5.196 1.00 0.00 C ATOM 0 H THR A 57 -9.217 -0.780 2.497 1.00 0.00 H new ATOM 0 HA THR A 57 -8.347 0.119 5.217 1.00 0.00 H new ATOM 0 HB THR A 57 -7.629 -2.372 3.624 1.00 0.00 H new ATOM 0 HG1 THR A 57 -8.311 -3.337 5.612 1.00 0.00 H new ATOM 0 HG21 THR A 57 -5.941 -2.786 5.404 1.00 0.00 H new ATOM 0 HG22 THR A 57 -5.564 -1.291 4.516 1.00 0.00 H new ATOM 0 HG23 THR A 57 -6.313 -1.204 6.128 1.00 0.00 H new ATOM 863 N VAL A 58 -6.827 1.643 3.784 1.00 0.00 N ATOM 864 CA VAL A 58 -5.692 2.368 3.170 1.00 0.00 C ATOM 865 C VAL A 58 -4.722 2.770 4.254 1.00 0.00 C ATOM 866 O VAL A 58 -5.102 3.253 5.303 1.00 0.00 O ATOM 867 CB VAL A 58 -6.107 3.658 2.464 1.00 0.00 C ATOM 868 CG1 VAL A 58 -5.358 3.765 1.137 1.00 0.00 C ATOM 869 CG2 VAL A 58 -7.607 3.693 2.199 1.00 0.00 C ATOM 0 H VAL A 58 -7.465 2.213 4.340 1.00 0.00 H new ATOM 0 HA VAL A 58 -5.259 1.689 2.436 1.00 0.00 H new ATOM 0 HB VAL A 58 -5.858 4.498 3.113 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -5.649 4.684 0.628 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -4.284 3.779 1.325 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -5.605 2.908 0.510 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -7.866 4.625 1.696 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -7.885 2.850 1.567 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -8.145 3.630 3.145 1.00 0.00 H new ATOM 879 N PHE A 59 -3.474 2.637 3.985 1.00 0.00 N ATOM 880 CA PHE A 59 -2.470 3.073 4.962 1.00 0.00 C ATOM 881 C PHE A 59 -1.592 4.073 4.227 1.00 0.00 C ATOM 882 O PHE A 59 -0.462 3.806 3.867 1.00 0.00 O ATOM 883 CB PHE A 59 -1.669 1.882 5.471 1.00 0.00 C ATOM 884 CG PHE A 59 -0.539 2.385 6.327 1.00 0.00 C ATOM 885 CD1 PHE A 59 -0.707 3.549 7.087 1.00 0.00 C ATOM 886 CD2 PHE A 59 0.672 1.691 6.364 1.00 0.00 C ATOM 887 CE1 PHE A 59 0.340 4.020 7.886 1.00 0.00 C ATOM 888 CE2 PHE A 59 1.723 2.160 7.164 1.00 0.00 C ATOM 889 CZ PHE A 59 1.556 3.325 7.925 1.00 0.00 C ATOM 0 H PHE A 59 -3.101 2.241 3.122 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.923 3.528 5.843 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -2.310 1.215 6.047 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -1.279 1.304 4.633 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -1.645 4.083 7.056 1.00 0.00 H new ATOM 0 HD2 PHE A 59 0.799 0.794 5.777 1.00 0.00 H new ATOM 0 HE1 PHE A 59 0.211 4.918 8.472 1.00 0.00 H new ATOM 0 HE2 PHE A 59 2.660 1.624 7.194 1.00 0.00 H new ATOM 0 HZ PHE A 59 2.365 3.687 8.542 1.00 0.00 H new ATOM 899 N CYS A 60 -2.154 5.219 3.971 1.00 0.00 N ATOM 900 CA CYS A 60 -1.432 6.283 3.222 1.00 0.00 C ATOM 901 C CYS A 60 -0.530 7.032 4.205 1.00 0.00 C ATOM 902 O CYS A 60 -0.962 7.462 5.256 1.00 0.00 O ATOM 903 CB CYS A 60 -2.449 7.245 2.563 1.00 0.00 C ATOM 904 SG CYS A 60 -4.047 6.393 2.311 1.00 0.00 S ATOM 0 H CYS A 60 -3.102 5.468 4.255 1.00 0.00 H new ATOM 0 HA CYS A 60 -0.824 5.847 2.430 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -2.592 8.123 3.193 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -2.061 7.598 1.607 1.00 0.00 H new ATOM 909 N CYS A 61 0.729 7.163 3.888 1.00 0.00 N ATOM 910 CA CYS A 61 1.664 7.854 4.833 1.00 0.00 C ATOM 911 C CYS A 61 2.541 8.862 4.091 1.00 0.00 C ATOM 912 O CYS A 61 2.977 8.630 2.987 1.00 0.00 O ATOM 913 CB CYS A 61 2.573 6.820 5.493 1.00 0.00 C ATOM 914 SG CYS A 61 3.205 7.473 7.058 1.00 0.00 S ATOM 0 H CYS A 61 1.152 6.826 3.023 1.00 0.00 H new ATOM 0 HA CYS A 61 1.068 8.377 5.581 1.00 0.00 H new ATOM 0 HB2 CYS A 61 2.021 5.897 5.670 1.00 0.00 H new ATOM 0 HB3 CYS A 61 3.402 6.574 4.829 1.00 0.00 H new ATOM 919 N THR A 62 2.820 9.972 4.712 1.00 0.00 N ATOM 920 CA THR A 62 3.681 11.003 4.063 1.00 0.00 C ATOM 921 C THR A 62 5.033 11.062 4.776 1.00 0.00 C ATOM 922 O THR A 62 5.397 12.071 5.347 1.00 0.00 O ATOM 923 CB THR A 62 3.008 12.374 4.167 1.00 0.00 C ATOM 924 OG1 THR A 62 3.171 12.876 5.485 1.00 0.00 O ATOM 925 CG2 THR A 62 1.518 12.252 3.850 1.00 0.00 C ATOM 0 H THR A 62 2.488 10.213 5.646 1.00 0.00 H new ATOM 0 HA THR A 62 3.825 10.740 3.015 1.00 0.00 H new ATOM 0 HB THR A 62 3.469 13.055 3.452 1.00 0.00 H new ATOM 0 HG1 THR A 62 4.116 13.083 5.641 1.00 0.00 H new ATOM 0 HG21 THR A 62 1.048 13.233 3.927 1.00 0.00 H new ATOM 0 HG22 THR A 62 1.392 11.867 2.838 1.00 0.00 H new ATOM 0 HG23 THR A 62 1.050 11.569 4.559 1.00 0.00 H new ATOM 933 N THR A 63 5.783 9.996 4.753 1.00 0.00 N ATOM 934 CA THR A 63 7.108 10.012 5.436 1.00 0.00 C ATOM 935 C THR A 63 8.071 9.065 4.717 1.00 0.00 C ATOM 936 O THR A 63 7.660 8.173 4.001 1.00 0.00 O ATOM 937 CB THR A 63 6.937 9.557 6.887 1.00 0.00 C ATOM 938 OG1 THR A 63 5.562 9.306 7.144 1.00 0.00 O ATOM 939 CG2 THR A 63 7.446 10.649 7.829 1.00 0.00 C ATOM 0 H THR A 63 5.539 9.119 4.294 1.00 0.00 H new ATOM 0 HA THR A 63 7.513 11.024 5.414 1.00 0.00 H new ATOM 0 HB THR A 63 7.509 8.644 7.053 1.00 0.00 H new ATOM 0 HG1 THR A 63 5.440 8.362 7.377 1.00 0.00 H new ATOM 0 HG21 THR A 63 7.324 10.324 8.862 1.00 0.00 H new ATOM 0 HG22 THR A 63 8.501 10.838 7.630 1.00 0.00 H new ATOM 0 HG23 THR A 63 6.876 11.564 7.667 1.00 0.00 H new ATOM 947 N ASP A 64 9.350 9.250 4.903 1.00 0.00 N ATOM 948 CA ASP A 64 10.332 8.355 4.230 1.00 0.00 C ATOM 949 C ASP A 64 9.995 6.903 4.571 1.00 0.00 C ATOM 950 O ASP A 64 9.758 6.577 5.716 1.00 0.00 O ATOM 951 CB ASP A 64 11.745 8.684 4.714 1.00 0.00 C ATOM 952 CG ASP A 64 11.857 8.382 6.209 1.00 0.00 C ATOM 953 OD1 ASP A 64 11.078 8.939 6.967 1.00 0.00 O ATOM 954 OD2 ASP A 64 12.718 7.598 6.573 1.00 0.00 O ATOM 0 H ASP A 64 9.755 9.979 5.490 1.00 0.00 H new ATOM 0 HA ASP A 64 10.284 8.500 3.151 1.00 0.00 H new ATOM 0 HB2 ASP A 64 12.477 8.098 4.158 1.00 0.00 H new ATOM 0 HB3 ASP A 64 11.969 9.734 4.527 1.00 0.00 H new ATOM 959 N ASN A 65 9.975 6.035 3.587 1.00 0.00 N ATOM 960 CA ASN A 65 9.648 4.597 3.844 1.00 0.00 C ATOM 961 C ASN A 65 8.637 4.477 4.993 1.00 0.00 C ATOM 962 O ASN A 65 8.941 3.940 6.040 1.00 0.00 O ATOM 963 CB ASN A 65 10.927 3.836 4.210 1.00 0.00 C ATOM 964 CG ASN A 65 11.921 4.789 4.880 1.00 0.00 C ATOM 965 OD1 ASN A 65 12.501 5.714 4.165 1.00 0.00 O flip ATOM 966 ND2 ASN A 65 12.171 4.691 6.065 1.00 0.00 N flip ATOM 0 H ASN A 65 10.172 6.263 2.612 1.00 0.00 H new ATOM 0 HA ASN A 65 9.211 4.170 2.941 1.00 0.00 H new ATOM 0 HB2 ASN A 65 10.691 3.010 4.881 1.00 0.00 H new ATOM 0 HB3 ASN A 65 11.372 3.402 3.315 1.00 0.00 H new ATOM 0 HD21 ASN A 65 11.718 3.968 6.624 1.00 0.00 H new ATOM 0 HD22 ASN A 65 12.834 5.332 6.501 1.00 0.00 H new ATOM 973 N CYS A 66 7.442 4.979 4.816 1.00 0.00 N ATOM 974 CA CYS A 66 6.433 4.895 5.913 1.00 0.00 C ATOM 975 C CYS A 66 5.288 3.962 5.507 1.00 0.00 C ATOM 976 O CYS A 66 4.148 4.372 5.423 1.00 0.00 O ATOM 977 CB CYS A 66 5.867 6.289 6.197 1.00 0.00 C ATOM 978 SG CYS A 66 4.685 6.192 7.567 1.00 0.00 S ATOM 0 H CYS A 66 7.123 5.441 3.964 1.00 0.00 H new ATOM 0 HA CYS A 66 6.917 4.502 6.807 1.00 0.00 H new ATOM 0 HB2 CYS A 66 6.674 6.977 6.447 1.00 0.00 H new ATOM 0 HB3 CYS A 66 5.377 6.683 5.307 1.00 0.00 H new ATOM 983 N ASN A 67 5.575 2.711 5.265 1.00 0.00 N ATOM 984 CA ASN A 67 4.491 1.761 4.877 1.00 0.00 C ATOM 985 C ASN A 67 4.983 0.321 5.051 1.00 0.00 C ATOM 986 O ASN A 67 4.861 -0.497 4.162 1.00 0.00 O ATOM 987 CB ASN A 67 4.102 1.992 3.414 1.00 0.00 C ATOM 988 CG ASN A 67 2.722 2.653 3.344 1.00 0.00 C ATOM 989 OD1 ASN A 67 1.845 2.212 2.483 1.00 0.00 O flip ATOM 990 ND2 ASN A 67 2.439 3.577 4.079 1.00 0.00 N flip ATOM 0 H ASN A 67 6.510 2.306 5.319 1.00 0.00 H new ATOM 0 HA ASN A 67 3.622 1.928 5.514 1.00 0.00 H new ATOM 0 HB2 ASN A 67 4.844 2.624 2.926 1.00 0.00 H new ATOM 0 HB3 ASN A 67 4.089 1.043 2.877 1.00 0.00 H new ATOM 0 HD21 ASN A 67 3.124 3.922 4.752 1.00 0.00 H new ATOM 0 HD22 ASN A 67 1.516 4.008 4.024 1.00 0.00 H new ATOM 997 N HIS A 68 5.541 0.005 6.190 1.00 0.00 N ATOM 998 CA HIS A 68 6.038 -1.378 6.415 1.00 0.00 C ATOM 999 C HIS A 68 4.884 -2.271 6.877 1.00 0.00 C ATOM 1000 O HIS A 68 3.832 -1.736 7.187 1.00 0.00 O ATOM 1001 CB HIS A 68 7.129 -1.363 7.487 1.00 0.00 C ATOM 1002 CG HIS A 68 6.614 -0.667 8.717 1.00 0.00 C ATOM 1003 ND1 HIS A 68 6.610 0.655 9.088 1.00 0.00 N flip ATOM 1004 CD2 HIS A 68 6.001 -1.353 9.754 1.00 0.00 C flip ATOM 1005 CE1 HIS A 68 6.006 0.790 10.334 1.00 0.00 C flip ATOM 1006 NE2 HIS A 68 5.657 -0.449 10.690 1.00 0.00 N flip ATOM 1007 OXT HIS A 68 5.071 -3.476 6.910 1.00 0.00 O ATOM 0 H HIS A 68 5.673 0.647 6.972 1.00 0.00 H new ATOM 0 HA HIS A 68 6.448 -1.768 5.484 1.00 0.00 H new ATOM 0 HB2 HIS A 68 7.428 -2.382 7.731 1.00 0.00 H new ATOM 0 HB3 HIS A 68 8.016 -0.852 7.112 1.00 0.00 H new ATOM 0 HD2 HIS A 68 5.831 -2.418 9.802 1.00 0.00 H new ATOM 0 HE1 HIS A 68 5.852 1.701 10.893 1.00 0.00 H new ATOM 0 HE2 HIS A 68 5.187 -0.682 11.565 1.00 0.00 H new TER 1015 HIS A 68