USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 357 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 5 SER OG : rot 37:sc= 0.133 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= -0.0603 USER MOD Single : A 13 LYS NZ :NH3+ 171:sc= 0.00739 (180deg=0.00147) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.102 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.0611 X(o=-0.061,f=-0.34) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 165:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -1.71! C(o=-1.7!,f=-8.6!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.321 X(o=-0.32,f=-0.14!) USER MOD Single : A 47 THR OG1 : rot -65:sc= 0.974 USER MOD Single : A 49 THR OG1 : rot 180:sc= -3.12! USER MOD Single : A 51 SER OG : rot -114:sc= 1.12 USER MOD Single : A 52 HIS : no HD1:sc= -1.35 K(o=-1.4,f=-2.4!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N SER A 5 4.673 5.689 -11.601 1.00 0.00 N ATOM 30 CA SER A 5 3.315 5.430 -12.157 1.00 0.00 C ATOM 31 C SER A 5 2.696 4.218 -11.459 1.00 0.00 C ATOM 32 O SER A 5 3.316 3.183 -11.319 1.00 0.00 O ATOM 33 CB SER A 5 3.421 5.151 -13.658 1.00 0.00 C ATOM 34 OG SER A 5 4.029 6.264 -14.300 1.00 0.00 O ATOM 0 HA SER A 5 2.686 6.305 -11.992 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.010 4.250 -13.832 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.431 4.971 -14.077 1.00 0.00 H new ATOM 0 HG SER A 5 4.724 6.637 -13.719 1.00 0.00 H new ATOM 40 N VAL A 6 1.473 4.340 -11.020 1.00 0.00 N ATOM 41 CA VAL A 6 0.809 3.199 -10.334 1.00 0.00 C ATOM 42 C VAL A 6 -0.627 3.066 -10.846 1.00 0.00 C ATOM 43 O VAL A 6 -1.221 4.020 -11.308 1.00 0.00 O ATOM 44 CB VAL A 6 0.794 3.451 -8.825 1.00 0.00 C ATOM 45 CG1 VAL A 6 -0.135 4.623 -8.511 1.00 0.00 C ATOM 46 CG2 VAL A 6 0.292 2.196 -8.106 1.00 0.00 C ATOM 0 H VAL A 6 0.905 5.183 -11.108 1.00 0.00 H new ATOM 0 HA VAL A 6 1.356 2.279 -10.542 1.00 0.00 H new ATOM 0 HB VAL A 6 1.803 3.688 -8.486 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.145 4.802 -7.436 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.221 5.517 -9.024 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -1.144 4.388 -8.849 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.280 2.373 -7.031 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.717 1.961 -8.446 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.954 1.359 -8.329 1.00 0.00 H new ATOM 56 N ASP A 7 -1.187 1.890 -10.773 1.00 0.00 N ATOM 57 CA ASP A 7 -2.582 1.699 -11.262 1.00 0.00 C ATOM 58 C ASP A 7 -3.519 1.480 -10.073 1.00 0.00 C ATOM 59 O ASP A 7 -3.678 0.377 -9.591 1.00 0.00 O ATOM 60 CB ASP A 7 -2.636 0.481 -12.185 1.00 0.00 C ATOM 61 CG ASP A 7 -1.946 -0.704 -11.507 1.00 0.00 C ATOM 62 OD1 ASP A 7 -0.742 -0.829 -11.657 1.00 0.00 O ATOM 63 OD2 ASP A 7 -2.634 -1.467 -10.848 1.00 0.00 O ATOM 0 H ASP A 7 -0.740 1.054 -10.397 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.897 2.587 -11.811 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.672 0.230 -12.413 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -2.146 0.707 -13.132 1.00 0.00 H new ATOM 68 N CYS A 8 -4.144 2.523 -9.600 1.00 0.00 N ATOM 69 CA CYS A 8 -5.077 2.376 -8.447 1.00 0.00 C ATOM 70 C CYS A 8 -6.359 3.159 -8.730 1.00 0.00 C ATOM 71 O CYS A 8 -7.062 3.563 -7.828 1.00 0.00 O ATOM 72 CB CYS A 8 -4.414 2.916 -7.177 1.00 0.00 C ATOM 73 SG CYS A 8 -5.125 2.095 -5.727 1.00 0.00 S ATOM 0 H CYS A 8 -4.049 3.472 -9.962 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.318 1.322 -8.306 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.338 2.744 -7.214 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.562 3.994 -7.107 1.00 0.00 H new ATOM 78 N SER A 9 -6.666 3.370 -9.982 1.00 0.00 N ATOM 79 CA SER A 9 -7.901 4.120 -10.342 1.00 0.00 C ATOM 80 C SER A 9 -9.118 3.360 -9.822 1.00 0.00 C ATOM 81 O SER A 9 -9.710 2.557 -10.517 1.00 0.00 O ATOM 82 CB SER A 9 -7.994 4.248 -11.864 1.00 0.00 C ATOM 83 OG SER A 9 -9.270 4.768 -12.216 1.00 0.00 O ATOM 0 H SER A 9 -6.109 3.052 -10.775 1.00 0.00 H new ATOM 0 HA SER A 9 -7.870 5.114 -9.896 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.207 4.905 -12.234 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.844 3.275 -12.332 1.00 0.00 H new ATOM 0 HG SER A 9 -9.331 4.852 -13.190 1.00 0.00 H new ATOM 89 N GLU A 10 -9.492 3.604 -8.601 1.00 0.00 N ATOM 90 CA GLU A 10 -10.667 2.897 -8.022 1.00 0.00 C ATOM 91 C GLU A 10 -10.389 1.394 -8.000 1.00 0.00 C ATOM 92 O GLU A 10 -11.211 0.595 -8.405 1.00 0.00 O ATOM 93 CB GLU A 10 -11.906 3.171 -8.879 1.00 0.00 C ATOM 94 CG GLU A 10 -11.913 4.638 -9.313 1.00 0.00 C ATOM 95 CD GLU A 10 -12.261 5.524 -8.116 1.00 0.00 C ATOM 96 OE1 GLU A 10 -12.955 5.048 -7.232 1.00 0.00 O ATOM 97 OE2 GLU A 10 -11.827 6.664 -8.102 1.00 0.00 O ATOM 0 H GLU A 10 -9.033 4.266 -7.975 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.843 3.255 -7.007 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.906 2.522 -9.755 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.810 2.944 -8.314 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.937 4.915 -9.712 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.638 4.788 -10.113 1.00 0.00 H new ATOM 104 N TYR A 11 -9.237 1.001 -7.529 1.00 0.00 N ATOM 105 CA TYR A 11 -8.911 -0.451 -7.484 1.00 0.00 C ATOM 106 C TYR A 11 -8.385 -0.828 -6.093 1.00 0.00 C ATOM 107 O TYR A 11 -7.293 -1.346 -5.969 1.00 0.00 O ATOM 108 CB TYR A 11 -7.838 -0.757 -8.535 1.00 0.00 C ATOM 109 CG TYR A 11 -7.574 -2.245 -8.584 1.00 0.00 C ATOM 110 CD1 TYR A 11 -8.621 -3.155 -8.392 1.00 0.00 C ATOM 111 CD2 TYR A 11 -6.276 -2.715 -8.826 1.00 0.00 C ATOM 112 CE1 TYR A 11 -8.371 -4.532 -8.441 1.00 0.00 C ATOM 113 CE2 TYR A 11 -6.027 -4.091 -8.875 1.00 0.00 C ATOM 114 CZ TYR A 11 -7.075 -5.000 -8.683 1.00 0.00 C ATOM 115 OH TYR A 11 -6.830 -6.357 -8.732 1.00 0.00 O ATOM 0 H TYR A 11 -8.509 1.622 -7.174 1.00 0.00 H new ATOM 0 HA TYR A 11 -9.811 -1.030 -7.692 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -8.164 -0.404 -9.513 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.918 -0.224 -8.294 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -9.622 -2.795 -8.206 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.467 -2.015 -8.975 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -9.179 -5.233 -8.292 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -5.026 -4.452 -9.061 1.00 0.00 H new ATOM 0 HH TYR A 11 -5.879 -6.511 -8.910 1.00 0.00 H new ATOM 125 N PRO A 12 -9.181 -0.565 -5.084 1.00 0.00 N ATOM 126 CA PRO A 12 -8.820 -0.879 -3.692 1.00 0.00 C ATOM 127 C PRO A 12 -9.026 -2.370 -3.420 1.00 0.00 C ATOM 128 O PRO A 12 -9.761 -3.041 -4.115 1.00 0.00 O ATOM 129 CB PRO A 12 -9.798 -0.042 -2.865 1.00 0.00 C ATOM 130 CG PRO A 12 -11.006 0.245 -3.786 1.00 0.00 C ATOM 131 CD PRO A 12 -10.508 0.067 -5.233 1.00 0.00 C ATOM 0 HA PRO A 12 -7.778 -0.660 -3.460 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.110 -0.580 -1.970 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.332 0.886 -2.533 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.827 -0.439 -3.572 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.383 1.255 -3.627 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -11.185 -0.560 -5.813 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.438 1.024 -5.751 1.00 0.00 H new ATOM 139 N LYS A 13 -8.388 -2.893 -2.412 1.00 0.00 N ATOM 140 CA LYS A 13 -8.554 -4.340 -2.100 1.00 0.00 C ATOM 141 C LYS A 13 -8.014 -4.631 -0.700 1.00 0.00 C ATOM 142 O LYS A 13 -6.840 -4.884 -0.516 1.00 0.00 O ATOM 143 CB LYS A 13 -7.786 -5.176 -3.124 1.00 0.00 C ATOM 144 CG LYS A 13 -8.693 -5.469 -4.319 1.00 0.00 C ATOM 145 CD LYS A 13 -8.660 -6.966 -4.637 1.00 0.00 C ATOM 146 CE LYS A 13 -7.733 -7.217 -5.828 1.00 0.00 C ATOM 147 NZ LYS A 13 -7.357 -8.659 -5.871 1.00 0.00 N ATOM 0 H LYS A 13 -7.760 -2.383 -1.791 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.613 -4.596 -2.140 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.894 -4.641 -3.452 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.450 -6.108 -2.671 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.714 -5.157 -4.098 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.365 -4.896 -5.186 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.312 -7.525 -3.768 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.665 -7.322 -4.864 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.230 -6.932 -6.755 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.839 -6.600 -5.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.855 -8.861 -6.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.737 -8.880 -5.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.216 -9.243 -5.818 1.00 0.00 H new ATOM 161 N CYS A 14 -8.863 -4.605 0.288 1.00 0.00 N ATOM 162 CA CYS A 14 -8.399 -4.888 1.673 1.00 0.00 C ATOM 163 C CYS A 14 -8.613 -6.370 1.981 1.00 0.00 C ATOM 164 O CYS A 14 -8.746 -6.768 3.120 1.00 0.00 O ATOM 165 CB CYS A 14 -9.197 -4.034 2.659 1.00 0.00 C ATOM 166 SG CYS A 14 -9.338 -2.351 2.006 1.00 0.00 S ATOM 0 H CYS A 14 -9.858 -4.400 0.196 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.340 -4.648 1.765 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -10.188 -4.462 2.811 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.703 -4.020 3.630 1.00 0.00 H new ATOM 171 N ALA A 15 -8.647 -7.189 0.966 1.00 0.00 N ATOM 172 CA ALA A 15 -8.853 -8.648 1.188 1.00 0.00 C ATOM 173 C ALA A 15 -7.987 -9.439 0.204 1.00 0.00 C ATOM 174 O ALA A 15 -8.488 -10.150 -0.643 1.00 0.00 O ATOM 175 CB ALA A 15 -10.325 -8.993 0.961 1.00 0.00 C ATOM 0 H ALA A 15 -8.541 -6.910 -0.009 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.572 -8.905 2.209 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -10.478 -10.060 1.123 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.943 -8.428 1.659 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.605 -8.737 -0.061 1.00 0.00 H new ATOM 181 N CYS A 16 -6.692 -9.319 0.308 1.00 0.00 N ATOM 182 CA CYS A 16 -5.800 -10.064 -0.624 1.00 0.00 C ATOM 183 C CYS A 16 -5.139 -11.227 0.111 1.00 0.00 C ATOM 184 O CYS A 16 -5.363 -11.445 1.285 1.00 0.00 O ATOM 185 CB CYS A 16 -4.725 -9.122 -1.165 1.00 0.00 C ATOM 186 SG CYS A 16 -5.244 -8.491 -2.780 1.00 0.00 S ATOM 0 H CYS A 16 -6.214 -8.738 0.997 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.391 -10.454 -1.452 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.567 -8.296 -0.472 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.775 -9.649 -1.255 1.00 0.00 H new ATOM 191 N THR A 17 -4.329 -11.977 -0.579 1.00 0.00 N ATOM 192 CA THR A 17 -3.649 -13.134 0.060 1.00 0.00 C ATOM 193 C THR A 17 -2.441 -12.627 0.866 1.00 0.00 C ATOM 194 O THR A 17 -2.552 -11.683 1.622 1.00 0.00 O ATOM 195 CB THR A 17 -3.206 -14.111 -1.035 1.00 0.00 C ATOM 196 OG1 THR A 17 -2.698 -15.297 -0.441 1.00 0.00 O ATOM 197 CG2 THR A 17 -2.129 -13.458 -1.904 1.00 0.00 C ATOM 0 H THR A 17 -4.108 -11.837 -1.565 1.00 0.00 H new ATOM 0 HA THR A 17 -4.326 -13.650 0.741 1.00 0.00 H new ATOM 0 HB THR A 17 -4.062 -14.365 -1.661 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.417 -15.920 -1.143 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.816 -14.155 -2.681 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.531 -12.556 -2.366 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.271 -13.197 -1.285 1.00 0.00 H new ATOM 205 N MET A 18 -1.292 -13.239 0.729 1.00 0.00 N ATOM 206 CA MET A 18 -0.111 -12.771 1.508 1.00 0.00 C ATOM 207 C MET A 18 1.114 -12.673 0.592 1.00 0.00 C ATOM 208 O MET A 18 2.226 -12.944 1.001 1.00 0.00 O ATOM 209 CB MET A 18 0.176 -13.764 2.636 1.00 0.00 C ATOM 210 CG MET A 18 -1.144 -14.241 3.243 1.00 0.00 C ATOM 211 SD MET A 18 -0.826 -15.610 4.384 1.00 0.00 S ATOM 212 CE MET A 18 -2.530 -16.207 4.504 1.00 0.00 C ATOM 0 H MET A 18 -1.123 -14.036 0.116 1.00 0.00 H new ATOM 0 HA MET A 18 -0.324 -11.787 1.927 1.00 0.00 H new ATOM 0 HB2 MET A 18 0.740 -14.614 2.252 1.00 0.00 H new ATOM 0 HB3 MET A 18 0.792 -13.293 3.402 1.00 0.00 H new ATOM 0 HG2 MET A 18 -1.631 -13.421 3.770 1.00 0.00 H new ATOM 0 HG3 MET A 18 -1.824 -14.562 2.454 1.00 0.00 H new ATOM 0 HE1 MET A 18 -2.568 -17.067 5.172 1.00 0.00 H new ATOM 0 HE2 MET A 18 -3.167 -15.414 4.897 1.00 0.00 H new ATOM 0 HE3 MET A 18 -2.883 -16.500 3.515 1.00 0.00 H new ATOM 222 N GLU A 19 0.925 -12.283 -0.639 1.00 0.00 N ATOM 223 CA GLU A 19 2.087 -12.165 -1.566 1.00 0.00 C ATOM 224 C GLU A 19 3.220 -11.424 -0.853 1.00 0.00 C ATOM 225 O GLU A 19 2.988 -10.655 0.058 1.00 0.00 O ATOM 226 CB GLU A 19 1.669 -11.385 -2.813 1.00 0.00 C ATOM 227 CG GLU A 19 2.772 -11.476 -3.868 1.00 0.00 C ATOM 228 CD GLU A 19 2.433 -10.553 -5.039 1.00 0.00 C ATOM 229 OE1 GLU A 19 1.256 -10.311 -5.255 1.00 0.00 O ATOM 230 OE2 GLU A 19 3.354 -10.103 -5.699 1.00 0.00 O ATOM 0 H GLU A 19 0.020 -12.042 -1.042 1.00 0.00 H new ATOM 0 HA GLU A 19 2.426 -13.158 -1.861 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.737 -11.787 -3.211 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.482 -10.342 -2.556 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.730 -11.193 -3.433 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.872 -12.504 -4.218 1.00 0.00 H new ATOM 237 N TYR A 20 4.444 -11.652 -1.246 1.00 0.00 N ATOM 238 CA TYR A 20 5.574 -10.959 -0.564 1.00 0.00 C ATOM 239 C TYR A 20 6.095 -9.801 -1.413 1.00 0.00 C ATOM 240 O TYR A 20 6.809 -9.989 -2.374 1.00 0.00 O ATOM 241 CB TYR A 20 6.714 -11.938 -0.314 1.00 0.00 C ATOM 242 CG TYR A 20 7.372 -11.598 0.999 1.00 0.00 C ATOM 243 CD1 TYR A 20 7.926 -10.327 1.192 1.00 0.00 C ATOM 244 CD2 TYR A 20 7.422 -12.547 2.025 1.00 0.00 C ATOM 245 CE1 TYR A 20 8.534 -10.005 2.409 1.00 0.00 C ATOM 246 CE2 TYR A 20 8.029 -12.226 3.243 1.00 0.00 C ATOM 247 CZ TYR A 20 8.586 -10.956 3.436 1.00 0.00 C ATOM 248 OH TYR A 20 9.187 -10.641 4.639 1.00 0.00 O ATOM 0 H TYR A 20 4.709 -12.282 -2.003 1.00 0.00 H new ATOM 0 HA TYR A 20 5.204 -10.569 0.384 1.00 0.00 H new ATOM 0 HB2 TYR A 20 6.335 -12.960 -0.292 1.00 0.00 H new ATOM 0 HB3 TYR A 20 7.441 -11.885 -1.125 1.00 0.00 H new ATOM 0 HD1 TYR A 20 7.884 -9.594 0.400 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.992 -13.527 1.877 1.00 0.00 H new ATOM 0 HE1 TYR A 20 8.963 -9.025 2.557 1.00 0.00 H new ATOM 0 HE2 TYR A 20 8.068 -12.958 4.036 1.00 0.00 H new ATOM 0 HH TYR A 20 9.136 -11.412 5.242 1.00 0.00 H new ATOM 258 N ARG A 21 5.757 -8.605 -1.026 1.00 0.00 N ATOM 259 CA ARG A 21 6.229 -7.389 -1.747 1.00 0.00 C ATOM 260 C ARG A 21 6.211 -6.220 -0.758 1.00 0.00 C ATOM 261 O ARG A 21 5.186 -5.598 -0.562 1.00 0.00 O ATOM 262 CB ARG A 21 5.307 -7.050 -2.930 1.00 0.00 C ATOM 263 CG ARG A 21 4.629 -8.313 -3.481 1.00 0.00 C ATOM 264 CD ARG A 21 5.568 -9.048 -4.449 1.00 0.00 C ATOM 265 NE ARG A 21 6.929 -8.432 -4.421 1.00 0.00 N ATOM 266 CZ ARG A 21 7.382 -7.791 -5.465 1.00 0.00 C ATOM 267 NH1 ARG A 21 7.056 -8.183 -6.667 1.00 0.00 N ATOM 268 NH2 ARG A 21 8.162 -6.758 -5.306 1.00 0.00 N ATOM 0 H ARG A 21 5.160 -8.414 -0.222 1.00 0.00 H new ATOM 0 HA ARG A 21 7.231 -7.570 -2.136 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.548 -6.336 -2.611 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.885 -6.570 -3.720 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.355 -8.974 -2.659 1.00 0.00 H new ATOM 0 HG3 ARG A 21 3.706 -8.043 -3.995 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.632 -10.101 -4.174 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.164 -9.006 -5.460 1.00 0.00 H new ATOM 0 HE ARG A 21 7.506 -8.512 -3.584 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.446 -8.991 -6.792 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.411 -7.681 -7.481 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.418 -6.452 -4.367 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.517 -6.256 -6.120 1.00 0.00 H new ATOM 282 N PRO A 22 7.341 -5.965 -0.152 1.00 0.00 N ATOM 283 CA PRO A 22 7.476 -4.885 0.840 1.00 0.00 C ATOM 284 C PRO A 22 7.522 -3.513 0.158 1.00 0.00 C ATOM 285 O PRO A 22 8.337 -3.264 -0.709 1.00 0.00 O ATOM 286 CB PRO A 22 8.801 -5.200 1.540 1.00 0.00 C ATOM 287 CG PRO A 22 9.609 -6.089 0.566 1.00 0.00 C ATOM 288 CD PRO A 22 8.588 -6.720 -0.399 1.00 0.00 C ATOM 0 HA PRO A 22 6.635 -4.839 1.532 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.345 -4.284 1.772 1.00 0.00 H new ATOM 0 HB3 PRO A 22 8.628 -5.716 2.484 1.00 0.00 H new ATOM 0 HG2 PRO A 22 10.344 -5.498 0.020 1.00 0.00 H new ATOM 0 HG3 PRO A 22 10.158 -6.859 1.108 1.00 0.00 H new ATOM 0 HD2 PRO A 22 8.911 -6.628 -1.436 1.00 0.00 H new ATOM 0 HD3 PRO A 22 8.456 -7.783 -0.200 1.00 0.00 H new ATOM 296 N LEU A 23 6.651 -2.622 0.550 1.00 0.00 N ATOM 297 CA LEU A 23 6.637 -1.261 -0.060 1.00 0.00 C ATOM 298 C LEU A 23 6.767 -0.217 1.049 1.00 0.00 C ATOM 299 O LEU A 23 6.040 -0.240 2.022 1.00 0.00 O ATOM 300 CB LEU A 23 5.318 -1.044 -0.807 1.00 0.00 C ATOM 301 CG LEU A 23 5.321 -1.860 -2.101 1.00 0.00 C ATOM 302 CD1 LEU A 23 3.898 -2.328 -2.415 1.00 0.00 C ATOM 303 CD2 LEU A 23 5.836 -0.990 -3.249 1.00 0.00 C ATOM 0 H LEU A 23 5.946 -2.779 1.270 1.00 0.00 H new ATOM 0 HA LEU A 23 7.467 -1.166 -0.760 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.479 -1.343 -0.179 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.186 0.014 -1.033 1.00 0.00 H new ATOM 0 HG LEU A 23 5.969 -2.728 -1.981 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.901 -2.909 -3.337 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.530 -2.947 -1.597 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.248 -1.461 -2.535 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.839 -1.570 -4.172 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.187 -0.122 -3.368 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.850 -0.657 -3.027 1.00 0.00 H new ATOM 315 N CYS A 24 7.681 0.703 0.914 1.00 0.00 N ATOM 316 CA CYS A 24 7.841 1.745 1.967 1.00 0.00 C ATOM 317 C CYS A 24 6.930 2.926 1.636 1.00 0.00 C ATOM 318 O CYS A 24 7.373 3.953 1.168 1.00 0.00 O ATOM 319 CB CYS A 24 9.298 2.212 2.014 1.00 0.00 C ATOM 320 SG CYS A 24 9.571 3.185 3.515 1.00 0.00 S ATOM 0 H CYS A 24 8.322 0.779 0.124 1.00 0.00 H new ATOM 0 HA CYS A 24 7.571 1.333 2.939 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.967 1.352 1.998 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.528 2.811 1.133 1.00 0.00 H new ATOM 325 N GLY A 25 5.655 2.779 1.873 1.00 0.00 N ATOM 326 CA GLY A 25 4.703 3.885 1.567 1.00 0.00 C ATOM 327 C GLY A 25 5.245 5.202 2.120 1.00 0.00 C ATOM 328 O GLY A 25 5.974 5.220 3.091 1.00 0.00 O ATOM 0 H GLY A 25 5.231 1.939 2.266 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.558 3.965 0.490 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.728 3.670 2.005 1.00 0.00 H new ATOM 332 N SER A 26 4.887 6.306 1.508 1.00 0.00 N ATOM 333 CA SER A 26 5.372 7.633 1.993 1.00 0.00 C ATOM 334 C SER A 26 5.136 7.762 3.500 1.00 0.00 C ATOM 335 O SER A 26 5.740 8.583 4.161 1.00 0.00 O ATOM 336 CB SER A 26 4.620 8.746 1.263 1.00 0.00 C ATOM 337 OG SER A 26 5.151 10.006 1.654 1.00 0.00 O ATOM 0 H SER A 26 4.278 6.343 0.691 1.00 0.00 H new ATOM 0 HA SER A 26 6.440 7.717 1.792 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.714 8.618 0.185 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.557 8.697 1.498 1.00 0.00 H new ATOM 0 HG SER A 26 4.672 10.722 1.187 1.00 0.00 H new ATOM 343 N ASP A 27 4.268 6.958 4.054 1.00 0.00 N ATOM 344 CA ASP A 27 4.004 7.037 5.521 1.00 0.00 C ATOM 345 C ASP A 27 5.019 6.169 6.271 1.00 0.00 C ATOM 346 O ASP A 27 4.770 5.715 7.369 1.00 0.00 O ATOM 347 CB ASP A 27 2.592 6.528 5.811 1.00 0.00 C ATOM 348 CG ASP A 27 2.536 5.017 5.580 1.00 0.00 C ATOM 349 OD1 ASP A 27 3.334 4.527 4.798 1.00 0.00 O ATOM 350 OD2 ASP A 27 1.697 4.375 6.190 1.00 0.00 O ATOM 0 H ASP A 27 3.730 6.250 3.554 1.00 0.00 H new ATOM 0 HA ASP A 27 4.095 8.072 5.851 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.315 6.760 6.839 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.873 7.032 5.166 1.00 0.00 H new ATOM 355 N ASN A 28 6.160 5.935 5.683 1.00 0.00 N ATOM 356 CA ASN A 28 7.191 5.096 6.352 1.00 0.00 C ATOM 357 C ASN A 28 6.562 3.771 6.776 1.00 0.00 C ATOM 358 O ASN A 28 6.796 3.282 7.863 1.00 0.00 O ATOM 359 CB ASN A 28 7.727 5.826 7.584 1.00 0.00 C ATOM 360 CG ASN A 28 9.217 5.517 7.750 1.00 0.00 C ATOM 361 OD1 ASN A 28 9.992 5.693 6.830 1.00 0.00 O ATOM 362 ND2 ASN A 28 9.654 5.058 8.891 1.00 0.00 N ATOM 0 H ASN A 28 6.423 6.291 4.764 1.00 0.00 H new ATOM 0 HA ASN A 28 8.013 4.907 5.661 1.00 0.00 H new ATOM 0 HB2 ASN A 28 7.577 6.900 7.478 1.00 0.00 H new ATOM 0 HB3 ASN A 28 7.178 5.514 8.473 1.00 0.00 H new ATOM 0 HD21 ASN A 28 10.645 4.847 9.010 1.00 0.00 H new ATOM 0 HD22 ASN A 28 9.005 4.910 9.664 1.00 0.00 H new ATOM 369 N LYS A 29 5.758 3.189 5.929 1.00 0.00 N ATOM 370 CA LYS A 29 5.111 1.899 6.297 1.00 0.00 C ATOM 371 C LYS A 29 5.520 0.801 5.313 1.00 0.00 C ATOM 372 O LYS A 29 5.902 1.064 4.190 1.00 0.00 O ATOM 373 CB LYS A 29 3.592 2.069 6.274 1.00 0.00 C ATOM 374 CG LYS A 29 2.944 0.910 7.030 1.00 0.00 C ATOM 375 CD LYS A 29 2.098 1.456 8.180 1.00 0.00 C ATOM 376 CE LYS A 29 2.543 0.810 9.492 1.00 0.00 C ATOM 377 NZ LYS A 29 1.348 0.506 10.329 1.00 0.00 N ATOM 0 H LYS A 29 5.522 3.548 5.004 1.00 0.00 H new ATOM 0 HA LYS A 29 5.434 1.612 7.298 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.314 3.018 6.732 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.233 2.094 5.245 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.321 0.324 6.354 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.712 0.240 7.417 1.00 0.00 H new ATOM 0 HD2 LYS A 29 2.204 2.539 8.241 1.00 0.00 H new ATOM 0 HD3 LYS A 29 1.043 1.249 8.000 1.00 0.00 H new ATOM 0 HE2 LYS A 29 3.099 -0.105 9.288 1.00 0.00 H new ATOM 0 HE3 LYS A 29 3.215 1.479 10.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 1.652 0.067 11.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 0.835 1.387 10.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 0.722 -0.148 9.817 1.00 0.00 H new ATOM 391 N THR A 30 5.439 -0.433 5.732 1.00 0.00 N ATOM 392 CA THR A 30 5.816 -1.561 4.834 1.00 0.00 C ATOM 393 C THR A 30 4.562 -2.357 4.467 1.00 0.00 C ATOM 394 O THR A 30 3.958 -3.001 5.303 1.00 0.00 O ATOM 395 CB THR A 30 6.808 -2.478 5.553 1.00 0.00 C ATOM 396 OG1 THR A 30 7.987 -1.750 5.865 1.00 0.00 O ATOM 397 CG2 THR A 30 7.159 -3.660 4.648 1.00 0.00 C ATOM 0 H THR A 30 5.126 -0.709 6.663 1.00 0.00 H new ATOM 0 HA THR A 30 6.277 -1.167 3.929 1.00 0.00 H new ATOM 0 HB THR A 30 6.358 -2.849 6.474 1.00 0.00 H new ATOM 0 HG1 THR A 30 8.621 -2.337 6.327 1.00 0.00 H new ATOM 0 HG21 THR A 30 7.866 -4.313 5.160 1.00 0.00 H new ATOM 0 HG22 THR A 30 6.254 -4.219 4.412 1.00 0.00 H new ATOM 0 HG23 THR A 30 7.608 -3.291 3.726 1.00 0.00 H new ATOM 405 N TYR A 31 4.161 -2.313 3.226 1.00 0.00 N ATOM 406 CA TYR A 31 2.947 -3.056 2.803 1.00 0.00 C ATOM 407 C TYR A 31 3.335 -4.447 2.301 1.00 0.00 C ATOM 408 O TYR A 31 4.447 -4.676 1.869 1.00 0.00 O ATOM 409 CB TYR A 31 2.269 -2.276 1.680 1.00 0.00 C ATOM 410 CG TYR A 31 1.725 -0.981 2.233 1.00 0.00 C ATOM 411 CD1 TYR A 31 0.498 -0.967 2.905 1.00 0.00 C ATOM 412 CD2 TYR A 31 2.453 0.206 2.079 1.00 0.00 C ATOM 413 CE1 TYR A 31 -0.003 0.235 3.423 1.00 0.00 C ATOM 414 CE2 TYR A 31 1.953 1.406 2.597 1.00 0.00 C ATOM 415 CZ TYR A 31 0.724 1.421 3.268 1.00 0.00 C ATOM 416 OH TYR A 31 0.232 2.604 3.779 1.00 0.00 O ATOM 0 H TYR A 31 4.627 -1.790 2.485 1.00 0.00 H new ATOM 0 HA TYR A 31 2.267 -3.166 3.648 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.982 -2.073 0.880 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.463 -2.867 1.246 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.063 -1.882 3.025 1.00 0.00 H new ATOM 0 HD2 TYR A 31 3.400 0.195 1.560 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -0.950 0.246 3.942 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.515 2.321 2.479 1.00 0.00 H new ATOM 0 HH TYR A 31 0.948 3.273 3.802 1.00 0.00 H new ATOM 426 N GLY A 32 2.422 -5.378 2.354 1.00 0.00 N ATOM 427 CA GLY A 32 2.732 -6.756 1.880 1.00 0.00 C ATOM 428 C GLY A 32 2.669 -6.798 0.353 1.00 0.00 C ATOM 429 O GLY A 32 3.273 -7.640 -0.279 1.00 0.00 O ATOM 0 H GLY A 32 1.474 -5.243 2.705 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.723 -7.055 2.222 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.021 -7.466 2.303 1.00 0.00 H new ATOM 433 N ASN A 33 1.944 -5.891 -0.250 1.00 0.00 N ATOM 434 CA ASN A 33 1.851 -5.884 -1.736 1.00 0.00 C ATOM 435 C ASN A 33 1.055 -4.659 -2.192 1.00 0.00 C ATOM 436 O ASN A 33 0.388 -4.011 -1.411 1.00 0.00 O ATOM 437 CB ASN A 33 1.156 -7.159 -2.217 1.00 0.00 C ATOM 438 CG ASN A 33 -0.035 -7.467 -1.310 1.00 0.00 C ATOM 439 OD1 ASN A 33 -1.004 -6.736 -1.293 1.00 0.00 O ATOM 440 ND2 ASN A 33 -0.003 -8.529 -0.552 1.00 0.00 N ATOM 0 H ASN A 33 1.415 -5.158 0.223 1.00 0.00 H new ATOM 0 HA ASN A 33 2.854 -5.842 -2.160 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.820 -7.036 -3.246 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.858 -7.993 -2.209 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -0.793 -8.746 0.056 1.00 0.00 H new ATOM 0 HD22 ASN A 33 0.812 -9.142 -0.567 1.00 0.00 H new ATOM 447 N LYS A 34 1.132 -4.333 -3.453 1.00 0.00 N ATOM 448 CA LYS A 34 0.394 -3.146 -3.968 1.00 0.00 C ATOM 449 C LYS A 34 -1.106 -3.327 -3.748 1.00 0.00 C ATOM 450 O LYS A 34 -1.870 -2.386 -3.839 1.00 0.00 O ATOM 451 CB LYS A 34 0.678 -2.970 -5.461 1.00 0.00 C ATOM 452 CG LYS A 34 0.023 -4.108 -6.247 1.00 0.00 C ATOM 453 CD LYS A 34 0.941 -4.528 -7.396 1.00 0.00 C ATOM 454 CE LYS A 34 0.101 -5.092 -8.544 1.00 0.00 C ATOM 455 NZ LYS A 34 0.864 -4.975 -9.819 1.00 0.00 N ATOM 0 H LYS A 34 1.676 -4.840 -4.151 1.00 0.00 H new ATOM 0 HA LYS A 34 0.728 -2.259 -3.429 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.293 -2.010 -5.804 1.00 0.00 H new ATOM 0 HB3 LYS A 34 1.753 -2.964 -5.638 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.166 -4.957 -5.590 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.942 -3.786 -6.638 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.521 -3.673 -7.743 1.00 0.00 H new ATOM 0 HD3 LYS A 34 1.653 -5.277 -7.051 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -0.146 -6.136 -8.350 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -0.842 -4.550 -8.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 0.295 -5.358 -10.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 1.079 -3.974 -10.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.752 -5.511 -9.743 1.00 0.00 H new ATOM 469 N CYS A 35 -1.543 -4.516 -3.444 1.00 0.00 N ATOM 470 CA CYS A 35 -2.996 -4.722 -3.203 1.00 0.00 C ATOM 471 C CYS A 35 -3.324 -4.151 -1.826 1.00 0.00 C ATOM 472 O CYS A 35 -4.373 -3.572 -1.601 1.00 0.00 O ATOM 473 CB CYS A 35 -3.316 -6.216 -3.242 1.00 0.00 C ATOM 474 SG CYS A 35 -4.997 -6.492 -2.634 1.00 0.00 S ATOM 0 H CYS A 35 -0.961 -5.349 -3.353 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.589 -4.223 -3.970 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.220 -6.592 -4.261 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.602 -6.767 -2.630 1.00 0.00 H new ATOM 479 N ASN A 36 -2.408 -4.286 -0.909 1.00 0.00 N ATOM 480 CA ASN A 36 -2.622 -3.739 0.452 1.00 0.00 C ATOM 481 C ASN A 36 -2.304 -2.248 0.419 1.00 0.00 C ATOM 482 O ASN A 36 -2.705 -1.491 1.281 1.00 0.00 O ATOM 483 CB ASN A 36 -1.680 -4.445 1.427 1.00 0.00 C ATOM 484 CG ASN A 36 -2.452 -4.864 2.679 1.00 0.00 C ATOM 485 OD1 ASN A 36 -2.273 -4.294 3.737 1.00 0.00 O ATOM 486 ND2 ASN A 36 -3.309 -5.844 2.603 1.00 0.00 N ATOM 0 H ASN A 36 -1.514 -4.756 -1.049 1.00 0.00 H new ATOM 0 HA ASN A 36 -3.652 -3.895 0.773 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.238 -5.320 0.951 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -0.859 -3.782 1.699 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -3.829 -6.132 3.432 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -3.459 -6.322 1.715 1.00 0.00 H new ATOM 493 N PHE A 37 -1.585 -1.824 -0.584 1.00 0.00 N ATOM 494 CA PHE A 37 -1.232 -0.387 -0.703 1.00 0.00 C ATOM 495 C PHE A 37 -2.405 0.363 -1.329 1.00 0.00 C ATOM 496 O PHE A 37 -2.674 1.502 -1.005 1.00 0.00 O ATOM 497 CB PHE A 37 0.004 -0.240 -1.595 1.00 0.00 C ATOM 498 CG PHE A 37 0.382 1.218 -1.685 1.00 0.00 C ATOM 499 CD1 PHE A 37 1.171 1.800 -0.687 1.00 0.00 C ATOM 500 CD2 PHE A 37 -0.061 1.987 -2.766 1.00 0.00 C ATOM 501 CE1 PHE A 37 1.517 3.154 -0.771 1.00 0.00 C ATOM 502 CE2 PHE A 37 0.285 3.340 -2.851 1.00 0.00 C ATOM 503 CZ PHE A 37 1.073 3.924 -1.853 1.00 0.00 C ATOM 0 H PHE A 37 -1.226 -2.419 -1.331 1.00 0.00 H new ATOM 0 HA PHE A 37 -1.017 0.024 0.283 1.00 0.00 H new ATOM 0 HB2 PHE A 37 0.833 -0.818 -1.186 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -0.201 -0.637 -2.589 1.00 0.00 H new ATOM 0 HD1 PHE A 37 1.513 1.205 0.147 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -0.670 1.536 -3.535 1.00 0.00 H new ATOM 0 HE1 PHE A 37 2.126 3.605 -0.001 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.056 3.933 -3.686 1.00 0.00 H new ATOM 0 HZ PHE A 37 1.339 4.969 -1.917 1.00 0.00 H new ATOM 513 N CYS A 38 -3.110 -0.273 -2.223 1.00 0.00 N ATOM 514 CA CYS A 38 -4.272 0.397 -2.864 1.00 0.00 C ATOM 515 C CYS A 38 -5.404 0.496 -1.845 1.00 0.00 C ATOM 516 O CYS A 38 -6.234 1.381 -1.906 1.00 0.00 O ATOM 517 CB CYS A 38 -4.733 -0.417 -4.075 1.00 0.00 C ATOM 518 SG CYS A 38 -4.109 0.352 -5.592 1.00 0.00 S ATOM 0 H CYS A 38 -2.931 -1.227 -2.536 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.988 1.395 -3.198 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.369 -1.442 -3.998 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.822 -0.466 -4.101 1.00 0.00 H new ATOM 523 N CYS A 39 -5.438 -0.403 -0.897 1.00 0.00 N ATOM 524 CA CYS A 39 -6.511 -0.348 0.135 1.00 0.00 C ATOM 525 C CYS A 39 -6.175 0.764 1.134 1.00 0.00 C ATOM 526 O CYS A 39 -7.035 1.500 1.577 1.00 0.00 O ATOM 527 CB CYS A 39 -6.603 -1.700 0.855 1.00 0.00 C ATOM 528 SG CYS A 39 -7.538 -1.520 2.399 1.00 0.00 S ATOM 0 H CYS A 39 -4.772 -1.169 -0.794 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.473 -0.138 -0.333 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.088 -2.432 0.210 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.602 -2.076 1.068 1.00 0.00 H new ATOM 533 N ALA A 40 -4.925 0.897 1.482 1.00 0.00 N ATOM 534 CA ALA A 40 -4.526 1.966 2.441 1.00 0.00 C ATOM 535 C ALA A 40 -4.604 3.323 1.737 1.00 0.00 C ATOM 536 O ALA A 40 -4.716 4.357 2.364 1.00 0.00 O ATOM 537 CB ALA A 40 -3.093 1.716 2.914 1.00 0.00 C ATOM 0 H ALA A 40 -4.162 0.311 1.144 1.00 0.00 H new ATOM 0 HA ALA A 40 -5.196 1.960 3.301 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.800 2.497 3.615 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.037 0.746 3.407 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.420 1.727 2.057 1.00 0.00 H new ATOM 543 N VAL A 41 -4.543 3.323 0.434 1.00 0.00 N ATOM 544 CA VAL A 41 -4.612 4.607 -0.320 1.00 0.00 C ATOM 545 C VAL A 41 -6.064 5.084 -0.384 1.00 0.00 C ATOM 546 O VAL A 41 -6.340 6.268 -0.388 1.00 0.00 O ATOM 547 CB VAL A 41 -4.085 4.389 -1.741 1.00 0.00 C ATOM 548 CG1 VAL A 41 -4.457 5.586 -2.619 1.00 0.00 C ATOM 549 CG2 VAL A 41 -2.562 4.238 -1.702 1.00 0.00 C ATOM 0 H VAL A 41 -4.448 2.487 -0.143 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.005 5.359 0.184 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.531 3.485 -2.157 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -4.080 5.427 -3.629 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -5.541 5.692 -2.649 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -4.015 6.492 -2.205 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.186 4.083 -2.713 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.117 5.141 -1.284 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.297 3.382 -1.081 1.00 0.00 H new ATOM 559 N VAL A 42 -6.993 4.173 -0.441 1.00 0.00 N ATOM 560 CA VAL A 42 -8.426 4.571 -0.512 1.00 0.00 C ATOM 561 C VAL A 42 -8.948 4.877 0.896 1.00 0.00 C ATOM 562 O VAL A 42 -9.989 5.478 1.062 1.00 0.00 O ATOM 563 CB VAL A 42 -9.239 3.431 -1.134 1.00 0.00 C ATOM 564 CG1 VAL A 42 -10.729 3.633 -0.847 1.00 0.00 C ATOM 565 CG2 VAL A 42 -9.013 3.421 -2.648 1.00 0.00 C ATOM 0 H VAL A 42 -6.822 3.167 -0.442 1.00 0.00 H new ATOM 0 HA VAL A 42 -8.526 5.464 -1.129 1.00 0.00 H new ATOM 0 HB VAL A 42 -8.917 2.483 -0.703 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -11.299 2.818 -1.293 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -10.894 3.644 0.230 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -11.057 4.581 -1.274 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -9.589 2.612 -3.097 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -9.335 4.373 -3.070 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -7.954 3.271 -2.857 1.00 0.00 H new ATOM 575 N GLU A 43 -8.235 4.470 1.911 1.00 0.00 N ATOM 576 CA GLU A 43 -8.705 4.747 3.299 1.00 0.00 C ATOM 577 C GLU A 43 -8.172 6.108 3.758 1.00 0.00 C ATOM 578 O GLU A 43 -8.761 6.764 4.594 1.00 0.00 O ATOM 579 CB GLU A 43 -8.209 3.648 4.245 1.00 0.00 C ATOM 580 CG GLU A 43 -6.710 3.814 4.503 1.00 0.00 C ATOM 581 CD GLU A 43 -6.294 2.928 5.679 1.00 0.00 C ATOM 582 OE1 GLU A 43 -6.050 1.754 5.455 1.00 0.00 O ATOM 583 OE2 GLU A 43 -6.229 3.439 6.786 1.00 0.00 O ATOM 0 H GLU A 43 -7.354 3.961 1.841 1.00 0.00 H new ATOM 0 HA GLU A 43 -9.795 4.763 3.314 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -8.755 3.694 5.187 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.405 2.668 3.811 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.144 3.543 3.612 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.481 4.857 4.721 1.00 0.00 H new ATOM 590 N SER A 44 -7.066 6.540 3.216 1.00 0.00 N ATOM 591 CA SER A 44 -6.504 7.860 3.623 1.00 0.00 C ATOM 592 C SER A 44 -7.140 8.966 2.777 1.00 0.00 C ATOM 593 O SER A 44 -6.668 10.085 2.743 1.00 0.00 O ATOM 594 CB SER A 44 -4.991 7.861 3.409 1.00 0.00 C ATOM 595 OG SER A 44 -4.359 8.464 4.532 1.00 0.00 O ATOM 0 H SER A 44 -6.528 6.037 2.510 1.00 0.00 H new ATOM 0 HA SER A 44 -6.720 8.037 4.677 1.00 0.00 H new ATOM 0 HB2 SER A 44 -4.630 6.841 3.278 1.00 0.00 H new ATOM 0 HB3 SER A 44 -4.741 8.407 2.499 1.00 0.00 H new ATOM 0 HG SER A 44 -3.388 8.465 4.399 1.00 0.00 H new ATOM 601 N ASN A 45 -8.204 8.659 2.088 1.00 0.00 N ATOM 602 CA ASN A 45 -8.871 9.687 1.239 1.00 0.00 C ATOM 603 C ASN A 45 -8.022 9.933 -0.007 1.00 0.00 C ATOM 604 O ASN A 45 -8.057 10.995 -0.596 1.00 0.00 O ATOM 605 CB ASN A 45 -9.014 10.991 2.025 1.00 0.00 C ATOM 606 CG ASN A 45 -10.177 11.808 1.455 1.00 0.00 C ATOM 607 OD1 ASN A 45 -10.397 11.822 0.260 1.00 0.00 O ATOM 608 ND2 ASN A 45 -10.937 12.494 2.265 1.00 0.00 N ATOM 0 H ASN A 45 -8.642 7.738 2.076 1.00 0.00 H new ATOM 0 HA ASN A 45 -9.860 9.334 0.948 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -9.190 10.775 3.079 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.090 11.566 1.967 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -11.714 13.041 1.895 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -10.754 12.483 3.268 1.00 0.00 H new ATOM 615 N GLY A 46 -7.255 8.959 -0.410 1.00 0.00 N ATOM 616 CA GLY A 46 -6.398 9.138 -1.614 1.00 0.00 C ATOM 617 C GLY A 46 -5.294 10.149 -1.302 1.00 0.00 C ATOM 618 O GLY A 46 -4.787 10.817 -2.180 1.00 0.00 O ATOM 0 H GLY A 46 -7.185 8.047 0.042 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -5.961 8.184 -1.909 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -6.999 9.486 -2.454 1.00 0.00 H new ATOM 622 N THR A 47 -4.921 10.270 -0.055 1.00 0.00 N ATOM 623 CA THR A 47 -3.852 11.246 0.309 1.00 0.00 C ATOM 624 C THR A 47 -2.565 10.499 0.674 1.00 0.00 C ATOM 625 O THR A 47 -1.571 11.097 1.037 1.00 0.00 O ATOM 626 CB THR A 47 -4.315 12.087 1.502 1.00 0.00 C ATOM 627 OG1 THR A 47 -4.578 11.233 2.608 1.00 0.00 O ATOM 628 CG2 THR A 47 -5.587 12.847 1.127 1.00 0.00 C ATOM 0 H THR A 47 -5.308 9.738 0.724 1.00 0.00 H new ATOM 0 HA THR A 47 -3.655 11.898 -0.542 1.00 0.00 H new ATOM 0 HB THR A 47 -3.535 12.799 1.771 1.00 0.00 H new ATOM 0 HG1 THR A 47 -5.330 10.642 2.394 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.917 13.446 1.976 1.00 0.00 H new ATOM 0 HG22 THR A 47 -5.383 13.501 0.279 1.00 0.00 H new ATOM 0 HG23 THR A 47 -6.369 12.137 0.858 1.00 0.00 H new ATOM 636 N LEU A 48 -2.572 9.198 0.575 1.00 0.00 N ATOM 637 CA LEU A 48 -1.349 8.413 0.911 1.00 0.00 C ATOM 638 C LEU A 48 -0.533 8.181 -0.363 1.00 0.00 C ATOM 639 O LEU A 48 -1.067 8.175 -1.455 1.00 0.00 O ATOM 640 CB LEU A 48 -1.758 7.066 1.511 1.00 0.00 C ATOM 641 CG LEU A 48 -0.546 6.410 2.172 1.00 0.00 C ATOM 642 CD1 LEU A 48 -0.798 6.270 3.674 1.00 0.00 C ATOM 643 CD2 LEU A 48 -0.326 5.024 1.561 1.00 0.00 C ATOM 0 H LEU A 48 -3.374 8.643 0.275 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.747 8.963 1.634 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -2.552 7.209 2.244 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -2.157 6.416 0.732 1.00 0.00 H new ATOM 0 HG LEU A 48 0.338 7.027 2.009 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.066 5.802 4.146 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -0.960 7.256 4.109 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -1.680 5.652 3.839 1.00 0.00 H new ATOM 0 HD21 LEU A 48 0.538 4.553 2.030 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.210 4.409 1.727 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.149 5.122 0.490 1.00 0.00 H new ATOM 655 N THR A 49 0.756 7.998 -0.241 1.00 0.00 N ATOM 656 CA THR A 49 1.591 7.779 -1.457 1.00 0.00 C ATOM 657 C THR A 49 2.666 6.719 -1.184 1.00 0.00 C ATOM 658 O THR A 49 2.530 5.888 -0.309 1.00 0.00 O ATOM 659 CB THR A 49 2.259 9.101 -1.854 1.00 0.00 C ATOM 660 OG1 THR A 49 3.129 9.523 -0.815 1.00 0.00 O ATOM 661 CG2 THR A 49 1.191 10.170 -2.091 1.00 0.00 C ATOM 0 H THR A 49 1.264 7.991 0.644 1.00 0.00 H new ATOM 0 HA THR A 49 0.954 7.428 -2.269 1.00 0.00 H new ATOM 0 HB THR A 49 2.830 8.954 -2.771 1.00 0.00 H new ATOM 0 HG1 THR A 49 3.557 10.367 -1.069 1.00 0.00 H new ATOM 0 HG21 THR A 49 1.671 11.107 -2.373 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.525 9.848 -2.892 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.615 10.318 -1.178 1.00 0.00 H new ATOM 669 N LEU A 50 3.726 6.745 -1.947 1.00 0.00 N ATOM 670 CA LEU A 50 4.829 5.753 -1.778 1.00 0.00 C ATOM 671 C LEU A 50 6.086 6.499 -1.312 1.00 0.00 C ATOM 672 O LEU A 50 6.178 7.705 -1.433 1.00 0.00 O ATOM 673 CB LEU A 50 5.074 5.069 -3.134 1.00 0.00 C ATOM 674 CG LEU A 50 6.496 4.501 -3.220 1.00 0.00 C ATOM 675 CD1 LEU A 50 6.605 3.252 -2.344 1.00 0.00 C ATOM 676 CD2 LEU A 50 6.798 4.123 -4.672 1.00 0.00 C ATOM 0 H LEU A 50 3.877 7.424 -2.693 1.00 0.00 H new ATOM 0 HA LEU A 50 4.572 4.996 -1.037 1.00 0.00 H new ATOM 0 HB2 LEU A 50 4.350 4.267 -3.276 1.00 0.00 H new ATOM 0 HB3 LEU A 50 4.917 5.786 -3.940 1.00 0.00 H new ATOM 0 HG LEU A 50 7.208 5.250 -2.874 1.00 0.00 H new ATOM 0 HD11 LEU A 50 7.616 2.851 -2.407 1.00 0.00 H new ATOM 0 HD12 LEU A 50 6.382 3.513 -1.309 1.00 0.00 H new ATOM 0 HD13 LEU A 50 5.894 2.501 -2.690 1.00 0.00 H new ATOM 0 HD21 LEU A 50 7.808 3.718 -4.740 1.00 0.00 H new ATOM 0 HD22 LEU A 50 6.083 3.373 -5.009 1.00 0.00 H new ATOM 0 HD23 LEU A 50 6.719 5.009 -5.303 1.00 0.00 H new ATOM 688 N SER A 51 7.053 5.804 -0.773 1.00 0.00 N ATOM 689 CA SER A 51 8.287 6.498 -0.299 1.00 0.00 C ATOM 690 C SER A 51 9.536 5.807 -0.858 1.00 0.00 C ATOM 691 O SER A 51 10.538 6.443 -1.116 1.00 0.00 O ATOM 692 CB SER A 51 8.326 6.472 1.234 1.00 0.00 C ATOM 693 OG SER A 51 9.472 5.752 1.674 1.00 0.00 O ATOM 0 H SER A 51 7.043 4.793 -0.641 1.00 0.00 H new ATOM 0 HA SER A 51 8.272 7.530 -0.650 1.00 0.00 H new ATOM 0 HB2 SER A 51 8.353 7.490 1.624 1.00 0.00 H new ATOM 0 HB3 SER A 51 7.421 6.005 1.622 1.00 0.00 H new ATOM 0 HG SER A 51 9.188 4.931 2.127 1.00 0.00 H new ATOM 699 N HIS A 52 9.496 4.514 -1.041 1.00 0.00 N ATOM 700 CA HIS A 52 10.694 3.809 -1.571 1.00 0.00 C ATOM 701 C HIS A 52 10.415 2.300 -1.622 1.00 0.00 C ATOM 702 O HIS A 52 10.421 1.621 -0.615 1.00 0.00 O ATOM 703 CB HIS A 52 11.902 4.130 -0.661 1.00 0.00 C ATOM 704 CG HIS A 52 12.641 2.880 -0.248 1.00 0.00 C ATOM 705 ND1 HIS A 52 12.420 2.263 0.974 1.00 0.00 N ATOM 706 CD2 HIS A 52 13.604 2.131 -0.877 1.00 0.00 C ATOM 707 CE1 HIS A 52 13.235 1.195 1.042 1.00 0.00 C ATOM 708 NE2 HIS A 52 13.979 1.068 -0.061 1.00 0.00 N ATOM 0 H HIS A 52 8.690 3.920 -0.847 1.00 0.00 H new ATOM 0 HA HIS A 52 10.922 4.143 -2.583 1.00 0.00 H new ATOM 0 HB2 HIS A 52 12.584 4.799 -1.185 1.00 0.00 H new ATOM 0 HB3 HIS A 52 11.557 4.659 0.228 1.00 0.00 H new ATOM 0 HD2 HIS A 52 14.009 2.336 -1.857 1.00 0.00 H new ATOM 0 HE1 HIS A 52 13.282 0.522 1.885 1.00 0.00 H new ATOM 0 HE2 HIS A 52 14.672 0.347 -0.261 1.00 0.00 H new ATOM 716 N PHE A 53 10.180 1.777 -2.792 1.00 0.00 N ATOM 717 CA PHE A 53 9.910 0.322 -2.922 1.00 0.00 C ATOM 718 C PHE A 53 10.900 -0.457 -2.053 1.00 0.00 C ATOM 719 O PHE A 53 12.090 -0.455 -2.299 1.00 0.00 O ATOM 720 CB PHE A 53 10.091 -0.092 -4.384 1.00 0.00 C ATOM 721 CG PHE A 53 8.828 0.192 -5.158 1.00 0.00 C ATOM 722 CD1 PHE A 53 8.610 1.462 -5.705 1.00 0.00 C ATOM 723 CD2 PHE A 53 7.874 -0.819 -5.334 1.00 0.00 C ATOM 724 CE1 PHE A 53 7.439 1.722 -6.427 1.00 0.00 C ATOM 725 CE2 PHE A 53 6.704 -0.558 -6.056 1.00 0.00 C ATOM 726 CZ PHE A 53 6.486 0.711 -6.602 1.00 0.00 C ATOM 0 H PHE A 53 10.164 2.299 -3.668 1.00 0.00 H new ATOM 0 HA PHE A 53 8.891 0.107 -2.599 1.00 0.00 H new ATOM 0 HB2 PHE A 53 10.927 0.451 -4.824 1.00 0.00 H new ATOM 0 HB3 PHE A 53 10.333 -1.153 -4.443 1.00 0.00 H new ATOM 0 HD1 PHE A 53 9.345 2.241 -5.570 1.00 0.00 H new ATOM 0 HD2 PHE A 53 8.042 -1.799 -4.913 1.00 0.00 H new ATOM 0 HE1 PHE A 53 7.271 2.702 -6.849 1.00 0.00 H new ATOM 0 HE2 PHE A 53 5.969 -1.337 -6.192 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.582 0.911 -7.159 1.00 0.00 H new ATOM 736 N GLY A 54 10.420 -1.125 -1.041 1.00 0.00 N ATOM 737 CA GLY A 54 11.338 -1.903 -0.160 1.00 0.00 C ATOM 738 C GLY A 54 10.945 -1.695 1.302 1.00 0.00 C ATOM 739 O GLY A 54 10.049 -0.935 1.613 1.00 0.00 O ATOM 0 H GLY A 54 9.433 -1.166 -0.785 1.00 0.00 H new ATOM 0 HA2 GLY A 54 11.290 -2.962 -0.413 1.00 0.00 H new ATOM 0 HA3 GLY A 54 12.368 -1.584 -0.319 1.00 0.00 H new ATOM 743 N LYS A 55 11.607 -2.368 2.204 1.00 0.00 N ATOM 744 CA LYS A 55 11.272 -2.212 3.648 1.00 0.00 C ATOM 745 C LYS A 55 11.747 -0.844 4.140 1.00 0.00 C ATOM 746 O LYS A 55 12.838 -0.406 3.830 1.00 0.00 O ATOM 747 CB LYS A 55 11.964 -3.314 4.451 1.00 0.00 C ATOM 748 CG LYS A 55 11.048 -4.536 4.534 1.00 0.00 C ATOM 749 CD LYS A 55 11.858 -5.803 4.253 1.00 0.00 C ATOM 750 CE LYS A 55 12.676 -6.172 5.492 1.00 0.00 C ATOM 751 NZ LYS A 55 12.751 -7.655 5.608 1.00 0.00 N ATOM 0 H LYS A 55 12.366 -3.019 2.003 1.00 0.00 H new ATOM 0 HA LYS A 55 10.193 -2.287 3.781 1.00 0.00 H new ATOM 0 HB2 LYS A 55 12.908 -3.585 3.978 1.00 0.00 H new ATOM 0 HB3 LYS A 55 12.201 -2.955 5.453 1.00 0.00 H new ATOM 0 HG2 LYS A 55 10.592 -4.595 5.522 1.00 0.00 H new ATOM 0 HG3 LYS A 55 10.236 -4.444 3.813 1.00 0.00 H new ATOM 0 HD2 LYS A 55 11.190 -6.623 3.988 1.00 0.00 H new ATOM 0 HD3 LYS A 55 12.520 -5.643 3.402 1.00 0.00 H new ATOM 0 HE2 LYS A 55 13.678 -5.750 5.419 1.00 0.00 H new ATOM 0 HE3 LYS A 55 12.216 -5.749 6.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 13.307 -7.910 6.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 11.791 -8.045 5.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 13.208 -8.047 4.760 1.00 0.00 H new ATOM 765 N CYS A 56 10.938 -0.167 4.907 1.00 0.00 N ATOM 766 CA CYS A 56 11.344 1.173 5.419 1.00 0.00 C ATOM 767 C CYS A 56 12.516 1.016 6.390 1.00 0.00 C ATOM 768 O CYS A 56 12.289 0.543 7.491 1.00 0.00 O ATOM 769 CB CYS A 56 10.164 1.820 6.148 1.00 0.00 C ATOM 770 SG CYS A 56 8.791 2.048 4.990 1.00 0.00 S ATOM 771 OXT CYS A 56 13.621 1.374 6.015 1.00 0.00 O ATOM 0 H CYS A 56 10.014 -0.483 5.201 1.00 0.00 H new ATOM 0 HA CYS A 56 11.646 1.804 4.583 1.00 0.00 H new ATOM 0 HB2 CYS A 56 9.850 1.193 6.982 1.00 0.00 H new ATOM 0 HB3 CYS A 56 10.464 2.781 6.567 1.00 0.00 H new