USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 316 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 GLN : amide:sc= -0.662 K(o=-0.66,f=-1.3) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -0.376! USER MOD Single : A 12 SER OG : rot 180:sc= 0.0924 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -3.02 K(o=-3,f=-12!) USER MOD Single : A 18 ASN : amide:sc= -0.677 K(o=-0.68,f=-0.022) USER MOD Single : A 19 TYR OH : rot -86:sc= 1.34 USER MOD Single : B 3 ASN : amide:sc= -0.0419 K(o=-0.042,f=-1) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -6.51! C(o=-6.5!,f=-9.4!) USER MOD Single : B 9 SER OG : rot 180:sc= -0.0418 USER MOD Single : B 10 HIS : no HD1:sc= -0.0657 X(o=-0.066,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 165:sc= -0.605 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -3.761 4.849 0.186 1.00 0.00 N ATOM 11 CA ILE A 2 -2.967 4.202 -0.903 1.00 0.00 C ATOM 12 C ILE A 2 -3.225 4.889 -2.249 1.00 0.00 C ATOM 13 O ILE A 2 -2.395 4.864 -3.136 1.00 0.00 O ATOM 14 CB ILE A 2 -3.444 2.747 -0.936 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.026 2.098 -2.256 1.00 0.00 C ATOM 16 CG2 ILE A 2 -4.968 2.697 -0.808 1.00 0.00 C ATOM 17 CD1 ILE A 2 -3.110 0.577 -2.126 1.00 0.00 C ATOM 0 HA ILE A 2 -1.895 4.275 -0.722 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.993 2.206 -0.104 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.673 2.441 -3.063 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.010 2.396 -2.514 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.301 1.659 -0.832 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.269 3.153 0.135 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.421 3.243 -1.636 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.812 0.114 -3.067 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.444 0.243 -1.330 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.134 0.288 -1.888 1.00 0.00 H new ATOM 29 N VAL A 3 -4.363 5.502 -2.410 1.00 0.00 N ATOM 30 CA VAL A 3 -4.662 6.186 -3.700 1.00 0.00 C ATOM 31 C VAL A 3 -3.971 7.551 -3.748 1.00 0.00 C ATOM 32 O VAL A 3 -3.683 8.073 -4.806 1.00 0.00 O ATOM 33 CB VAL A 3 -6.181 6.357 -3.719 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.849 4.982 -3.793 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.632 7.075 -2.445 1.00 0.00 C ATOM 0 H VAL A 3 -5.099 5.560 -1.706 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.305 5.617 -4.558 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.468 6.948 -4.589 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.932 5.104 -3.807 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.530 4.471 -4.701 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.561 4.390 -2.924 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.715 7.196 -2.460 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.345 6.486 -1.574 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.158 8.055 -2.392 1.00 0.00 H new ATOM 45 N GLU A 4 -3.715 8.138 -2.612 1.00 0.00 N ATOM 46 CA GLU A 4 -3.056 9.477 -2.599 1.00 0.00 C ATOM 47 C GLU A 4 -1.593 9.369 -2.161 1.00 0.00 C ATOM 48 O GLU A 4 -0.851 10.330 -2.223 1.00 0.00 O ATOM 49 CB GLU A 4 -3.844 10.317 -1.587 1.00 0.00 C ATOM 50 CG GLU A 4 -5.326 9.938 -1.628 1.00 0.00 C ATOM 51 CD GLU A 4 -6.181 11.206 -1.571 1.00 0.00 C ATOM 52 OE1 GLU A 4 -6.080 11.921 -0.587 1.00 0.00 O ATOM 53 OE2 GLU A 4 -6.920 11.439 -2.512 1.00 0.00 O ATOM 0 H GLU A 4 -3.932 7.751 -1.694 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.056 9.923 -3.594 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.448 10.158 -0.584 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -3.726 11.377 -1.812 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.544 9.381 -2.539 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.568 9.286 -0.789 1.00 0.00 H new ATOM 60 N GLN A 5 -1.162 8.226 -1.705 1.00 0.00 N ATOM 61 CA GLN A 5 0.259 8.118 -1.262 1.00 0.00 C ATOM 62 C GLN A 5 1.166 7.758 -2.446 1.00 0.00 C ATOM 63 O GLN A 5 2.264 8.267 -2.558 1.00 0.00 O ATOM 64 CB GLN A 5 0.286 7.037 -0.171 1.00 0.00 C ATOM 65 CG GLN A 5 1.224 7.479 0.957 1.00 0.00 C ATOM 66 CD GLN A 5 0.814 8.866 1.458 1.00 0.00 C ATOM 67 OE1 GLN A 5 -0.356 9.192 1.492 1.00 0.00 O ATOM 68 NE2 GLN A 5 1.735 9.704 1.850 1.00 0.00 N ATOM 0 H GLN A 5 -1.719 7.376 -1.620 1.00 0.00 H new ATOM 0 HA GLN A 5 0.634 9.064 -0.871 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -0.718 6.873 0.219 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.624 6.089 -0.590 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.187 6.761 1.776 1.00 0.00 H new ATOM 0 HG3 GLN A 5 2.253 7.501 0.599 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.718 9.432 1.822 1.00 0.00 H new ATOM 0 HE22 GLN A 5 1.472 10.631 2.184 1.00 0.00 H new ATOM 77 N CYS A 6 0.737 6.900 -3.337 1.00 0.00 N ATOM 78 CA CYS A 6 1.622 6.560 -4.489 1.00 0.00 C ATOM 79 C CYS A 6 1.322 7.450 -5.702 1.00 0.00 C ATOM 80 O CYS A 6 2.206 8.070 -6.214 1.00 0.00 O ATOM 81 CB CYS A 6 1.430 5.054 -4.806 1.00 0.00 C ATOM 82 SG CYS A 6 0.947 4.148 -3.324 1.00 0.00 S ATOM 0 H CYS A 6 -0.168 6.430 -3.318 1.00 0.00 H new ATOM 0 HA CYS A 6 2.665 6.746 -4.234 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.668 4.934 -5.576 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.356 4.640 -5.206 1.00 0.00 H new ATOM 87 N CYS A 7 0.119 7.560 -6.183 1.00 0.00 N ATOM 88 CA CYS A 7 -0.065 8.451 -7.375 1.00 0.00 C ATOM 89 C CYS A 7 0.271 9.883 -7.000 1.00 0.00 C ATOM 90 O CYS A 7 1.000 10.575 -7.682 1.00 0.00 O ATOM 91 CB CYS A 7 -1.535 8.365 -7.759 1.00 0.00 C ATOM 92 SG CYS A 7 -1.759 9.107 -9.403 1.00 0.00 S ATOM 0 H CYS A 7 -0.717 7.097 -5.827 1.00 0.00 H new ATOM 0 HA CYS A 7 0.583 8.146 -8.197 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.862 7.325 -7.767 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.148 8.886 -7.024 1.00 0.00 H new ATOM 97 N THR A 8 -0.285 10.326 -5.923 1.00 0.00 N ATOM 98 CA THR A 8 -0.053 11.715 -5.462 1.00 0.00 C ATOM 99 C THR A 8 1.244 11.805 -4.639 1.00 0.00 C ATOM 100 O THR A 8 1.420 12.707 -3.847 1.00 0.00 O ATOM 101 CB THR A 8 -1.289 11.992 -4.605 1.00 0.00 C ATOM 102 OG1 THR A 8 -2.383 12.307 -5.456 1.00 0.00 O ATOM 103 CG2 THR A 8 -1.037 13.160 -3.651 1.00 0.00 C ATOM 0 H THR A 8 -0.904 9.776 -5.327 1.00 0.00 H new ATOM 0 HA THR A 8 0.073 12.435 -6.271 1.00 0.00 H new ATOM 0 HB THR A 8 -1.513 11.104 -4.014 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.179 12.484 -4.913 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.929 13.339 -3.051 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.201 12.920 -2.994 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.801 14.055 -4.226 1.00 0.00 H new ATOM 111 N SER A 9 2.164 10.886 -4.828 1.00 0.00 N ATOM 112 CA SER A 9 3.445 10.943 -4.049 1.00 0.00 C ATOM 113 C SER A 9 4.212 9.623 -4.201 1.00 0.00 C ATOM 114 O SER A 9 4.033 8.899 -5.156 1.00 0.00 O ATOM 115 CB SER A 9 3.020 11.163 -2.589 1.00 0.00 C ATOM 116 OG SER A 9 4.054 10.743 -1.710 1.00 0.00 O ATOM 0 H SER A 9 2.085 10.106 -5.481 1.00 0.00 H new ATOM 0 HA SER A 9 4.107 11.736 -4.398 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.796 12.217 -2.422 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.106 10.606 -2.380 1.00 0.00 H new ATOM 0 HG SER A 9 3.774 10.889 -0.782 1.00 0.00 H new ATOM 122 N ILE A 10 5.065 9.305 -3.272 1.00 0.00 N ATOM 123 CA ILE A 10 5.833 8.032 -3.368 1.00 0.00 C ATOM 124 C ILE A 10 5.524 7.138 -2.167 1.00 0.00 C ATOM 125 O ILE A 10 5.875 7.447 -1.046 1.00 0.00 O ATOM 126 CB ILE A 10 7.299 8.452 -3.345 1.00 0.00 C ATOM 127 CG1 ILE A 10 7.567 9.439 -4.482 1.00 0.00 C ATOM 128 CG2 ILE A 10 8.186 7.220 -3.518 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.259 10.859 -4.006 1.00 0.00 C ATOM 0 H ILE A 10 5.265 9.871 -2.448 1.00 0.00 H new ATOM 0 HA ILE A 10 5.580 7.467 -4.265 1.00 0.00 H new ATOM 0 HB ILE A 10 7.524 8.929 -2.391 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.607 9.368 -4.802 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.950 9.192 -5.346 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.234 7.521 -3.502 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.997 6.519 -2.705 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.961 6.741 -4.471 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.450 11.564 -4.816 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.213 10.924 -3.707 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.895 11.103 -3.155 1.00 0.00 H new ATOM 141 N CYS A 11 4.890 6.020 -2.390 1.00 0.00 N ATOM 142 CA CYS A 11 4.588 5.103 -1.246 1.00 0.00 C ATOM 143 C CYS A 11 5.443 3.840 -1.394 1.00 0.00 C ATOM 144 O CYS A 11 5.807 3.460 -2.489 1.00 0.00 O ATOM 145 CB CYS A 11 3.078 4.811 -1.326 1.00 0.00 C ATOM 146 SG CYS A 11 2.734 3.576 -2.598 1.00 0.00 S ATOM 0 H CYS A 11 4.569 5.701 -3.304 1.00 0.00 H new ATOM 0 HA CYS A 11 4.824 5.531 -0.272 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.720 4.455 -0.360 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.536 5.730 -1.548 1.00 0.00 H new ATOM 151 N SER A 12 5.810 3.208 -0.310 1.00 0.00 N ATOM 152 CA SER A 12 6.690 2.003 -0.431 1.00 0.00 C ATOM 153 C SER A 12 5.936 0.694 -0.275 1.00 0.00 C ATOM 154 O SER A 12 4.725 0.644 -0.197 1.00 0.00 O ATOM 155 CB SER A 12 7.721 2.129 0.682 1.00 0.00 C ATOM 156 OG SER A 12 7.273 3.073 1.644 1.00 0.00 O ATOM 0 H SER A 12 5.545 3.467 0.640 1.00 0.00 H new ATOM 0 HA SER A 12 7.133 1.975 -1.426 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.880 1.160 1.155 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.680 2.443 0.269 1.00 0.00 H new ATOM 0 HG SER A 12 7.938 3.151 2.360 1.00 0.00 H new ATOM 162 N LEU A 13 6.684 -0.373 -0.229 1.00 0.00 N ATOM 163 CA LEU A 13 6.071 -1.723 -0.084 1.00 0.00 C ATOM 164 C LEU A 13 5.572 -1.924 1.343 1.00 0.00 C ATOM 165 O LEU A 13 4.673 -2.703 1.590 1.00 0.00 O ATOM 166 CB LEU A 13 7.186 -2.719 -0.422 1.00 0.00 C ATOM 167 CG LEU A 13 7.750 -2.406 -1.809 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.218 -2.830 -1.870 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.954 -3.173 -2.867 1.00 0.00 C ATOM 0 H LEU A 13 7.702 -0.367 -0.286 1.00 0.00 H new ATOM 0 HA LEU A 13 5.210 -1.855 -0.739 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.978 -2.662 0.325 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.798 -3.737 -0.397 1.00 0.00 H new ATOM 0 HG LEU A 13 7.673 -1.336 -2.000 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.620 -2.607 -2.858 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.786 -2.285 -1.116 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.296 -3.900 -1.680 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.355 -2.951 -3.856 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.032 -4.243 -2.676 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.907 -2.872 -2.824 1.00 0.00 H new ATOM 181 N TYR A 14 6.125 -1.213 2.281 1.00 0.00 N ATOM 182 CA TYR A 14 5.651 -1.355 3.682 1.00 0.00 C ATOM 183 C TYR A 14 4.493 -0.389 3.900 1.00 0.00 C ATOM 184 O TYR A 14 3.644 -0.592 4.745 1.00 0.00 O ATOM 185 CB TYR A 14 6.839 -1.001 4.572 1.00 0.00 C ATOM 186 CG TYR A 14 6.590 -1.561 5.950 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.806 -0.845 6.862 1.00 0.00 C ATOM 188 CD2 TYR A 14 7.136 -2.799 6.313 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.568 -1.365 8.141 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.899 -3.321 7.593 1.00 0.00 C ATOM 191 CZ TYR A 14 6.115 -2.603 8.507 1.00 0.00 C ATOM 192 OH TYR A 14 5.880 -3.115 9.766 1.00 0.00 O ATOM 0 H TYR A 14 6.881 -0.543 2.140 1.00 0.00 H new ATOM 0 HA TYR A 14 5.298 -2.361 3.909 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.759 -1.413 4.157 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.967 0.080 4.620 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.384 0.108 6.580 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.739 -3.351 5.608 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.963 -0.812 8.845 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.320 -4.275 7.874 1.00 0.00 H new ATOM 0 HH TYR A 14 6.330 -3.981 9.856 1.00 0.00 H new ATOM 202 N GLN A 15 4.429 0.643 3.106 1.00 0.00 N ATOM 203 CA GLN A 15 3.297 1.589 3.230 1.00 0.00 C ATOM 204 C GLN A 15 2.105 0.938 2.537 1.00 0.00 C ATOM 205 O GLN A 15 0.981 0.983 3.003 1.00 0.00 O ATOM 206 CB GLN A 15 3.751 2.862 2.508 1.00 0.00 C ATOM 207 CG GLN A 15 3.813 4.012 3.514 1.00 0.00 C ATOM 208 CD GLN A 15 3.030 5.212 2.977 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.979 5.435 1.783 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.414 6.000 3.816 1.00 0.00 N ATOM 0 H GLN A 15 5.110 0.868 2.381 1.00 0.00 H new ATOM 0 HA GLN A 15 3.014 1.828 4.255 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.729 2.708 2.053 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.059 3.104 1.702 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.398 3.694 4.470 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.850 4.294 3.695 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.457 5.812 4.818 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.889 6.803 3.470 1.00 0.00 H new ATOM 219 N LEU A 16 2.373 0.272 1.447 1.00 0.00 N ATOM 220 CA LEU A 16 1.302 -0.452 0.720 1.00 0.00 C ATOM 221 C LEU A 16 0.971 -1.730 1.492 1.00 0.00 C ATOM 222 O LEU A 16 -0.039 -2.366 1.267 1.00 0.00 O ATOM 223 CB LEU A 16 1.918 -0.787 -0.639 1.00 0.00 C ATOM 224 CG LEU A 16 0.894 -0.556 -1.749 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.739 0.945 -2.002 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.383 -1.236 -3.028 1.00 0.00 C ATOM 0 H LEU A 16 3.300 0.200 1.028 1.00 0.00 H new ATOM 0 HA LEU A 16 0.382 0.122 0.612 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.798 -0.168 -0.811 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.251 -1.825 -0.651 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.068 -0.973 -1.451 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.008 1.107 -2.794 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.399 1.435 -1.089 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.699 1.364 -2.303 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.657 -1.076 -3.825 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.344 -0.812 -3.321 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.497 -2.305 -2.851 1.00 0.00 H new ATOM 238 N GLU A 17 1.830 -2.107 2.407 1.00 0.00 N ATOM 239 CA GLU A 17 1.586 -3.340 3.207 1.00 0.00 C ATOM 240 C GLU A 17 0.315 -3.188 4.032 1.00 0.00 C ATOM 241 O GLU A 17 -0.271 -4.157 4.476 1.00 0.00 O ATOM 242 CB GLU A 17 2.793 -3.466 4.132 1.00 0.00 C ATOM 243 CG GLU A 17 3.703 -4.578 3.629 1.00 0.00 C ATOM 244 CD GLU A 17 4.214 -5.399 4.813 1.00 0.00 C ATOM 245 OE1 GLU A 17 4.615 -4.798 5.797 1.00 0.00 O ATOM 246 OE2 GLU A 17 4.197 -6.615 4.717 1.00 0.00 O ATOM 0 H GLU A 17 2.692 -1.610 2.633 1.00 0.00 H new ATOM 0 HA GLU A 17 1.461 -4.217 2.572 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.338 -2.523 4.167 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.465 -3.682 5.149 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.160 -5.220 2.936 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.543 -4.153 3.079 1.00 0.00 H new ATOM 253 N ASN A 18 -0.125 -1.977 4.239 1.00 0.00 N ATOM 254 CA ASN A 18 -1.364 -1.771 5.038 1.00 0.00 C ATOM 255 C ASN A 18 -2.604 -2.168 4.228 1.00 0.00 C ATOM 256 O ASN A 18 -3.719 -1.861 4.603 1.00 0.00 O ATOM 257 CB ASN A 18 -1.385 -0.274 5.354 1.00 0.00 C ATOM 258 CG ASN A 18 -0.099 0.114 6.088 1.00 0.00 C ATOM 259 OD1 ASN A 18 0.371 1.228 5.966 1.00 0.00 O ATOM 260 ND2 ASN A 18 0.495 -0.763 6.852 1.00 0.00 N ATOM 0 H ASN A 18 0.318 -1.126 3.891 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.374 -2.382 5.941 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.477 0.301 4.433 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.253 -0.034 5.968 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.352 -0.512 7.345 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.102 -1.698 6.956 1.00 0.00 H new ATOM 267 N TYR A 19 -2.431 -2.846 3.122 1.00 0.00 N ATOM 268 CA TYR A 19 -3.615 -3.245 2.309 1.00 0.00 C ATOM 269 C TYR A 19 -3.600 -4.753 2.033 1.00 0.00 C ATOM 270 O TYR A 19 -4.578 -5.315 1.578 1.00 0.00 O ATOM 271 CB TYR A 19 -3.483 -2.440 1.018 1.00 0.00 C ATOM 272 CG TYR A 19 -3.528 -0.971 1.364 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.762 -0.320 1.496 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.337 -0.264 1.576 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.805 1.038 1.836 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.380 1.094 1.919 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.614 1.745 2.050 1.00 0.00 C ATOM 278 OH TYR A 19 -3.655 3.082 2.389 1.00 0.00 O ATOM 0 H TYR A 19 -1.527 -3.138 2.750 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.558 -3.045 2.817 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.547 -2.682 0.514 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.290 -2.692 0.330 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.680 -0.866 1.335 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.386 -0.766 1.475 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.756 1.540 1.933 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.462 1.639 2.082 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.706 3.625 1.575 1.00 0.00 H new ATOM 288 N CYS A 20 -2.500 -5.412 2.309 1.00 0.00 N ATOM 289 CA CYS A 20 -2.420 -6.886 2.069 1.00 0.00 C ATOM 290 C CYS A 20 -3.584 -7.611 2.767 1.00 0.00 C ATOM 291 O CYS A 20 -4.729 -7.459 2.396 1.00 0.00 O ATOM 292 CB CYS A 20 -1.076 -7.310 2.673 1.00 0.00 C ATOM 293 SG CYS A 20 0.250 -6.262 2.032 1.00 0.00 S ATOM 0 H CYS A 20 -1.653 -4.991 2.691 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.490 -7.136 1.010 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.117 -7.235 3.760 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.874 -8.354 2.433 1.00 0.00 H new ATOM 352 N ASN B 3 11.235 3.541 -5.398 1.00 0.00 N ATOM 353 CA ASN B 3 10.392 4.485 -4.608 1.00 0.00 C ATOM 354 C ASN B 3 9.812 5.554 -5.538 1.00 0.00 C ATOM 355 O ASN B 3 10.505 6.451 -5.973 1.00 0.00 O ATOM 356 CB ASN B 3 11.349 5.114 -3.594 1.00 0.00 C ATOM 357 CG ASN B 3 10.974 4.655 -2.184 1.00 0.00 C ATOM 358 OD1 ASN B 3 9.817 4.677 -1.813 1.00 0.00 O ATOM 359 ND2 ASN B 3 11.911 4.238 -1.376 1.00 0.00 N ATOM 0 HA ASN B 3 9.552 3.992 -4.118 1.00 0.00 H new ATOM 0 HB2 ASN B 3 12.376 4.826 -3.820 1.00 0.00 H new ATOM 0 HB3 ASN B 3 11.301 6.201 -3.659 1.00 0.00 H new ATOM 0 HD21 ASN B 3 11.672 3.931 -0.433 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.882 4.220 -1.688 1.00 0.00 H new ATOM 366 N GLN B 4 8.551 5.457 -5.865 1.00 0.00 N ATOM 367 CA GLN B 4 7.950 6.458 -6.786 1.00 0.00 C ATOM 368 C GLN B 4 6.421 6.487 -6.626 1.00 0.00 C ATOM 369 O GLN B 4 5.868 5.938 -5.682 1.00 0.00 O ATOM 370 CB GLN B 4 8.358 5.953 -8.177 1.00 0.00 C ATOM 371 CG GLN B 4 8.231 7.079 -9.207 1.00 0.00 C ATOM 372 CD GLN B 4 9.341 6.941 -10.250 1.00 0.00 C ATOM 373 OE1 GLN B 4 9.520 5.886 -10.826 1.00 0.00 O ATOM 374 NE2 GLN B 4 10.099 7.968 -10.521 1.00 0.00 N ATOM 0 H GLN B 4 7.916 4.731 -5.535 1.00 0.00 H new ATOM 0 HA GLN B 4 8.286 7.477 -6.597 1.00 0.00 H new ATOM 0 HB2 GLN B 4 9.384 5.587 -8.152 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.727 5.113 -8.466 1.00 0.00 H new ATOM 0 HG2 GLN B 4 7.255 7.036 -9.691 1.00 0.00 H new ATOM 0 HG3 GLN B 4 8.300 8.048 -8.713 1.00 0.00 H new ATOM 0 HE21 GLN B 4 9.949 8.854 -10.038 1.00 0.00 H new ATOM 0 HE22 GLN B 4 10.841 7.885 -11.216 1.00 0.00 H new ATOM 383 N HIS B 5 5.734 7.131 -7.537 1.00 0.00 N ATOM 384 CA HIS B 5 4.249 7.198 -7.449 1.00 0.00 C ATOM 385 C HIS B 5 3.650 5.981 -8.173 1.00 0.00 C ATOM 386 O HIS B 5 4.158 5.548 -9.187 1.00 0.00 O ATOM 387 CB HIS B 5 3.855 8.517 -8.143 1.00 0.00 C ATOM 388 CG HIS B 5 4.823 9.610 -7.768 1.00 0.00 C ATOM 389 ND1 HIS B 5 4.489 10.609 -6.871 1.00 0.00 N ATOM 390 CD2 HIS B 5 6.110 9.879 -8.165 1.00 0.00 C ATOM 391 CE1 HIS B 5 5.551 11.427 -6.757 1.00 0.00 C ATOM 392 NE2 HIS B 5 6.567 11.027 -7.526 1.00 0.00 N ATOM 0 H HIS B 5 6.142 7.613 -8.338 1.00 0.00 H new ATOM 0 HA HIS B 5 3.881 7.178 -6.423 1.00 0.00 H new ATOM 0 HB2 HIS B 5 3.850 8.380 -9.224 1.00 0.00 H new ATOM 0 HB3 HIS B 5 2.843 8.801 -7.853 1.00 0.00 H new ATOM 0 HD2 HIS B 5 6.681 9.289 -8.867 1.00 0.00 H new ATOM 0 HE1 HIS B 5 5.579 12.300 -6.122 1.00 0.00 H new ATOM 0 HE2 HIS B 5 7.481 11.468 -7.624 1.00 0.00 H new ATOM 400 N LEU B 6 2.608 5.394 -7.638 1.00 0.00 N ATOM 401 CA LEU B 6 2.038 4.173 -8.287 1.00 0.00 C ATOM 402 C LEU B 6 0.558 4.294 -8.676 1.00 0.00 C ATOM 403 O LEU B 6 -0.163 3.326 -8.589 1.00 0.00 O ATOM 404 CB LEU B 6 2.157 3.085 -7.218 1.00 0.00 C ATOM 405 CG LEU B 6 3.612 2.881 -6.809 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.669 2.365 -5.370 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.241 1.845 -7.725 1.00 0.00 C ATOM 0 H LEU B 6 2.132 5.703 -6.790 1.00 0.00 H new ATOM 0 HA LEU B 6 2.572 3.978 -9.217 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.565 3.361 -6.345 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.747 2.149 -7.598 1.00 0.00 H new ATOM 0 HG LEU B 6 4.149 3.827 -6.883 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.709 2.219 -5.077 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.203 3.091 -4.704 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.136 1.417 -5.302 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.282 1.692 -7.441 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.699 0.904 -7.636 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.194 2.195 -8.756 1.00 0.00 H new ATOM 419 N CYS B 7 0.101 5.431 -9.110 1.00 0.00 N ATOM 420 CA CYS B 7 -1.348 5.570 -9.493 1.00 0.00 C ATOM 421 C CYS B 7 -2.023 4.220 -9.767 1.00 0.00 C ATOM 422 O CYS B 7 -1.537 3.407 -10.522 1.00 0.00 O ATOM 423 CB CYS B 7 -1.363 6.460 -10.729 1.00 0.00 C ATOM 424 SG CYS B 7 -2.661 7.689 -10.521 1.00 0.00 S ATOM 0 H CYS B 7 0.660 6.277 -9.220 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.920 6.003 -8.672 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.396 6.946 -10.859 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.543 5.865 -11.624 1.00 0.00 H new ATOM 429 N GLY B 8 -3.135 4.004 -9.105 1.00 0.00 N ATOM 430 CA GLY B 8 -3.933 2.735 -9.209 1.00 0.00 C ATOM 431 C GLY B 8 -3.301 1.672 -10.128 1.00 0.00 C ATOM 432 O GLY B 8 -2.942 0.607 -9.668 1.00 0.00 O ATOM 0 H GLY B 8 -3.541 4.688 -8.467 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.056 2.312 -8.212 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.930 2.974 -9.579 1.00 0.00 H new ATOM 436 N SER B 9 -3.178 1.908 -11.414 1.00 0.00 N ATOM 437 CA SER B 9 -2.593 0.852 -12.282 1.00 0.00 C ATOM 438 C SER B 9 -1.210 0.453 -11.784 1.00 0.00 C ATOM 439 O SER B 9 -0.817 -0.700 -11.855 1.00 0.00 O ATOM 440 CB SER B 9 -2.513 1.470 -13.678 1.00 0.00 C ATOM 441 OG SER B 9 -1.306 2.212 -13.796 1.00 0.00 O ATOM 0 H SER B 9 -3.453 2.769 -11.886 1.00 0.00 H new ATOM 0 HA SER B 9 -3.197 -0.056 -12.279 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.548 0.688 -14.437 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.371 2.120 -13.850 1.00 0.00 H new ATOM 0 HG SER B 9 -1.252 2.608 -14.691 1.00 0.00 H new ATOM 447 N HIS B 10 -0.477 1.376 -11.242 1.00 0.00 N ATOM 448 CA HIS B 10 0.857 1.011 -10.723 1.00 0.00 C ATOM 449 C HIS B 10 0.653 0.402 -9.353 1.00 0.00 C ATOM 450 O HIS B 10 1.271 -0.577 -8.985 1.00 0.00 O ATOM 451 CB HIS B 10 1.634 2.319 -10.649 1.00 0.00 C ATOM 452 CG HIS B 10 2.547 2.429 -11.837 1.00 0.00 C ATOM 453 ND1 HIS B 10 3.788 3.042 -11.762 1.00 0.00 N ATOM 454 CD2 HIS B 10 2.416 2.007 -13.137 1.00 0.00 C ATOM 455 CE1 HIS B 10 4.350 2.969 -12.983 1.00 0.00 C ATOM 456 NE2 HIS B 10 3.556 2.349 -13.858 1.00 0.00 N ATOM 0 H HIS B 10 -0.741 2.356 -11.137 1.00 0.00 H new ATOM 0 HA HIS B 10 1.397 0.292 -11.339 1.00 0.00 H new ATOM 0 HB2 HIS B 10 0.944 3.163 -10.628 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.214 2.358 -9.727 1.00 0.00 H new ATOM 0 HD2 HIS B 10 1.558 1.488 -13.539 1.00 0.00 H new ATOM 0 HE1 HIS B 10 5.325 3.364 -13.225 1.00 0.00 H new ATOM 0 HE2 HIS B 10 3.744 2.165 -14.844 1.00 0.00 H new ATOM 464 N LEU B 11 -0.243 0.964 -8.603 1.00 0.00 N ATOM 465 CA LEU B 11 -0.523 0.405 -7.263 1.00 0.00 C ATOM 466 C LEU B 11 -1.008 -1.020 -7.406 1.00 0.00 C ATOM 467 O LEU B 11 -0.491 -1.922 -6.782 1.00 0.00 O ATOM 468 CB LEU B 11 -1.654 1.238 -6.684 1.00 0.00 C ATOM 469 CG LEU B 11 -1.063 2.410 -5.917 1.00 0.00 C ATOM 470 CD1 LEU B 11 -2.186 3.230 -5.284 1.00 0.00 C ATOM 471 CD2 LEU B 11 -0.155 1.852 -4.826 1.00 0.00 C ATOM 0 H LEU B 11 -0.792 1.784 -8.860 1.00 0.00 H new ATOM 0 HA LEU B 11 0.367 0.421 -6.633 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.302 1.599 -7.482 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.271 0.628 -6.024 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.495 3.054 -6.588 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.759 4.069 -4.735 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.847 3.606 -6.065 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.755 2.601 -4.600 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.282 2.675 -4.260 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.738 1.220 -4.156 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.640 1.262 -5.281 1.00 0.00 H new ATOM 483 N VAL B 12 -2.011 -1.246 -8.215 1.00 0.00 N ATOM 484 CA VAL B 12 -2.498 -2.621 -8.338 1.00 0.00 C ATOM 485 C VAL B 12 -1.325 -3.524 -8.713 1.00 0.00 C ATOM 486 O VAL B 12 -1.314 -4.696 -8.406 1.00 0.00 O ATOM 487 CB VAL B 12 -3.586 -2.570 -9.415 1.00 0.00 C ATOM 488 CG1 VAL B 12 -3.581 -3.849 -10.250 1.00 0.00 C ATOM 489 CG2 VAL B 12 -4.952 -2.415 -8.742 1.00 0.00 C ATOM 0 H VAL B 12 -2.494 -0.546 -8.777 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.914 -3.027 -7.416 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.389 -1.723 -10.072 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.361 -3.791 -11.009 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.611 -3.963 -10.735 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.766 -4.707 -9.603 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.731 -2.378 -9.504 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.130 -3.263 -8.081 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.969 -1.493 -8.161 1.00 0.00 H new ATOM 499 N GLU B 13 -0.322 -2.981 -9.357 1.00 0.00 N ATOM 500 CA GLU B 13 0.854 -3.821 -9.720 1.00 0.00 C ATOM 501 C GLU B 13 1.937 -3.731 -8.628 1.00 0.00 C ATOM 502 O GLU B 13 2.844 -4.543 -8.573 1.00 0.00 O ATOM 503 CB GLU B 13 1.343 -3.268 -11.075 1.00 0.00 C ATOM 504 CG GLU B 13 2.576 -2.372 -10.900 1.00 0.00 C ATOM 505 CD GLU B 13 3.843 -3.219 -11.018 1.00 0.00 C ATOM 506 OE1 GLU B 13 4.110 -3.701 -12.106 1.00 0.00 O ATOM 507 OE2 GLU B 13 4.524 -3.373 -10.018 1.00 0.00 O ATOM 0 H GLU B 13 -0.269 -2.003 -9.643 1.00 0.00 H new ATOM 0 HA GLU B 13 0.605 -4.879 -9.800 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.584 -4.096 -11.742 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.542 -2.700 -11.548 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.579 -1.587 -11.656 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.545 -1.878 -9.929 1.00 0.00 H new ATOM 514 N ALA B 14 1.833 -2.776 -7.736 1.00 0.00 N ATOM 515 CA ALA B 14 2.846 -2.665 -6.650 1.00 0.00 C ATOM 516 C ALA B 14 2.257 -3.263 -5.389 1.00 0.00 C ATOM 517 O ALA B 14 2.953 -3.606 -4.454 1.00 0.00 O ATOM 518 CB ALA B 14 3.099 -1.162 -6.474 1.00 0.00 C ATOM 0 H ALA B 14 1.093 -2.074 -7.716 1.00 0.00 H new ATOM 0 HA ALA B 14 3.775 -3.189 -6.874 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.837 -1.007 -5.687 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.472 -0.744 -7.409 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.168 -0.666 -6.201 1.00 0.00 H new ATOM 524 N LEU B 15 0.967 -3.400 -5.371 1.00 0.00 N ATOM 525 CA LEU B 15 0.293 -3.982 -4.198 1.00 0.00 C ATOM 526 C LEU B 15 0.144 -5.485 -4.428 1.00 0.00 C ATOM 527 O LEU B 15 0.087 -6.266 -3.499 1.00 0.00 O ATOM 528 CB LEU B 15 -1.029 -3.230 -4.181 1.00 0.00 C ATOM 529 CG LEU B 15 -2.170 -4.113 -3.686 1.00 0.00 C ATOM 530 CD1 LEU B 15 -1.742 -4.842 -2.413 1.00 0.00 C ATOM 531 CD2 LEU B 15 -3.391 -3.241 -3.386 1.00 0.00 C ATOM 0 H LEU B 15 0.346 -3.128 -6.133 1.00 0.00 H new ATOM 0 HA LEU B 15 0.812 -3.886 -3.244 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.942 -2.353 -3.539 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.256 -2.869 -5.184 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.421 -4.845 -4.454 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.559 -5.472 -2.062 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.871 -5.462 -2.624 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.490 -4.113 -1.643 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -4.208 -3.869 -3.032 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.136 -2.510 -2.619 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -3.699 -2.722 -4.294 1.00 0.00 H new ATOM 543 N TYR B 16 0.144 -5.903 -5.667 1.00 0.00 N ATOM 544 CA TYR B 16 0.074 -7.359 -5.946 1.00 0.00 C ATOM 545 C TYR B 16 1.485 -7.913 -5.831 1.00 0.00 C ATOM 546 O TYR B 16 1.712 -8.975 -5.285 1.00 0.00 O ATOM 547 CB TYR B 16 -0.441 -7.497 -7.392 1.00 0.00 C ATOM 548 CG TYR B 16 0.567 -8.248 -8.257 1.00 0.00 C ATOM 549 CD1 TYR B 16 0.735 -9.634 -8.097 1.00 0.00 C ATOM 550 CD2 TYR B 16 1.335 -7.559 -9.208 1.00 0.00 C ATOM 551 CE1 TYR B 16 1.663 -10.325 -8.888 1.00 0.00 C ATOM 552 CE2 TYR B 16 2.263 -8.253 -9.997 1.00 0.00 C ATOM 553 CZ TYR B 16 2.425 -9.635 -9.837 1.00 0.00 C ATOM 554 OH TYR B 16 3.338 -10.316 -10.615 1.00 0.00 O ATOM 0 H TYR B 16 0.189 -5.301 -6.489 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.579 -7.896 -5.259 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -1.394 -8.026 -7.394 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -0.624 -6.509 -7.814 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.148 -10.167 -7.364 1.00 0.00 H new ATOM 0 HD2 TYR B 16 1.211 -6.493 -9.332 1.00 0.00 H new ATOM 0 HE1 TYR B 16 1.790 -11.390 -8.765 1.00 0.00 H new ATOM 0 HE2 TYR B 16 2.853 -7.722 -10.729 1.00 0.00 H new ATOM 0 HH TYR B 16 3.782 -9.689 -11.223 1.00 0.00 H new ATOM 564 N LEU B 17 2.439 -7.201 -6.372 1.00 0.00 N ATOM 565 CA LEU B 17 3.823 -7.710 -6.314 1.00 0.00 C ATOM 566 C LEU B 17 4.212 -7.746 -4.864 1.00 0.00 C ATOM 567 O LEU B 17 5.031 -8.534 -4.433 1.00 0.00 O ATOM 568 CB LEU B 17 4.703 -6.654 -6.975 1.00 0.00 C ATOM 569 CG LEU B 17 5.631 -7.264 -8.050 1.00 0.00 C ATOM 570 CD1 LEU B 17 5.914 -8.743 -7.767 1.00 0.00 C ATOM 571 CD2 LEU B 17 4.963 -7.136 -9.420 1.00 0.00 C ATOM 0 H LEU B 17 2.315 -6.304 -6.842 1.00 0.00 H new ATOM 0 HA LEU B 17 3.921 -8.686 -6.789 1.00 0.00 H new ATOM 0 HB2 LEU B 17 4.073 -5.891 -7.431 1.00 0.00 H new ATOM 0 HB3 LEU B 17 5.306 -6.157 -6.215 1.00 0.00 H new ATOM 0 HG LEU B 17 6.577 -6.723 -8.033 1.00 0.00 H new ATOM 0 HD11 LEU B 17 6.569 -9.143 -8.541 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.398 -8.841 -6.795 1.00 0.00 H new ATOM 0 HD13 LEU B 17 4.976 -9.299 -7.763 1.00 0.00 H new ATOM 0 HD21 LEU B 17 5.613 -7.565 -10.183 1.00 0.00 H new ATOM 0 HD22 LEU B 17 4.012 -7.669 -9.412 1.00 0.00 H new ATOM 0 HD23 LEU B 17 4.788 -6.083 -9.642 1.00 0.00 H new ATOM 583 N VAL B 18 3.656 -6.840 -4.110 1.00 0.00 N ATOM 584 CA VAL B 18 4.031 -6.774 -2.702 1.00 0.00 C ATOM 585 C VAL B 18 3.103 -7.656 -1.860 1.00 0.00 C ATOM 586 O VAL B 18 3.462 -8.124 -0.797 1.00 0.00 O ATOM 587 CB VAL B 18 3.905 -5.293 -2.313 1.00 0.00 C ATOM 588 CG1 VAL B 18 2.466 -4.967 -1.900 1.00 0.00 C ATOM 589 CG2 VAL B 18 4.843 -4.999 -1.140 1.00 0.00 C ATOM 0 H VAL B 18 2.966 -6.155 -4.419 1.00 0.00 H new ATOM 0 HA VAL B 18 5.042 -7.141 -2.528 1.00 0.00 H new ATOM 0 HB VAL B 18 4.173 -4.679 -3.173 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.395 -3.914 -1.628 1.00 0.00 H new ATOM 0 HG12 VAL B 18 1.793 -5.173 -2.732 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.184 -5.582 -1.045 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.757 -3.949 -0.860 1.00 0.00 H new ATOM 0 HG22 VAL B 18 4.570 -5.625 -0.290 1.00 0.00 H new ATOM 0 HG23 VAL B 18 5.871 -5.214 -1.433 1.00 0.00 H new ATOM 599 N CYS B 19 1.901 -7.865 -2.327 1.00 0.00 N ATOM 600 CA CYS B 19 0.930 -8.693 -1.559 1.00 0.00 C ATOM 601 C CYS B 19 -0.118 -9.288 -2.517 1.00 0.00 C ATOM 602 O CYS B 19 -1.299 -9.034 -2.383 1.00 0.00 O ATOM 603 CB CYS B 19 0.273 -7.697 -0.608 1.00 0.00 C ATOM 604 SG CYS B 19 1.317 -7.498 0.853 1.00 0.00 S ATOM 0 H CYS B 19 1.550 -7.496 -3.211 1.00 0.00 H new ATOM 0 HA CYS B 19 1.397 -9.528 -1.036 1.00 0.00 H new ATOM 0 HB2 CYS B 19 0.135 -6.737 -1.105 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -0.716 -8.051 -0.318 1.00 0.00 H new ATOM 609 N GLY B 20 0.297 -10.055 -3.497 1.00 0.00 N ATOM 610 CA GLY B 20 -0.681 -10.627 -4.461 1.00 0.00 C ATOM 611 C GLY B 20 -1.296 -11.915 -3.913 1.00 0.00 C ATOM 612 O GLY B 20 -2.425 -11.933 -3.470 1.00 0.00 O ATOM 0 H GLY B 20 1.271 -10.306 -3.666 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -1.468 -9.900 -4.662 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -0.186 -10.831 -5.410 1.00 0.00 H new ATOM 616 N GLU B 21 -0.571 -12.993 -3.955 1.00 0.00 N ATOM 617 CA GLU B 21 -1.123 -14.285 -3.447 1.00 0.00 C ATOM 618 C GLU B 21 -1.820 -14.078 -2.101 1.00 0.00 C ATOM 619 O GLU B 21 -2.697 -14.827 -1.721 1.00 0.00 O ATOM 620 CB GLU B 21 0.089 -15.202 -3.286 1.00 0.00 C ATOM 621 CG GLU B 21 0.287 -16.017 -4.565 1.00 0.00 C ATOM 622 CD GLU B 21 1.374 -17.069 -4.337 1.00 0.00 C ATOM 623 OE1 GLU B 21 1.036 -18.161 -3.912 1.00 0.00 O ATOM 624 OE2 GLU B 21 2.528 -16.764 -4.589 1.00 0.00 O ATOM 0 H GLU B 21 0.381 -13.040 -4.318 1.00 0.00 H new ATOM 0 HA GLU B 21 -1.866 -14.705 -4.125 1.00 0.00 H new ATOM 0 HB2 GLU B 21 0.981 -14.610 -3.078 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -0.057 -15.869 -2.436 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -0.648 -16.500 -4.849 1.00 0.00 H new ATOM 0 HG3 GLU B 21 0.569 -15.360 -5.388 1.00 0.00 H new ATOM 631 N ARG B 22 -1.438 -13.063 -1.379 1.00 0.00 N ATOM 632 CA ARG B 22 -2.079 -12.802 -0.057 1.00 0.00 C ATOM 633 C ARG B 22 -3.418 -12.093 -0.257 1.00 0.00 C ATOM 634 O ARG B 22 -4.236 -12.017 0.638 1.00 0.00 O ATOM 635 CB ARG B 22 -1.103 -11.891 0.686 1.00 0.00 C ATOM 636 CG ARG B 22 0.154 -12.676 1.062 1.00 0.00 C ATOM 637 CD ARG B 22 0.324 -12.660 2.582 1.00 0.00 C ATOM 638 NE ARG B 22 1.726 -13.101 2.821 1.00 0.00 N ATOM 639 CZ ARG B 22 2.648 -12.221 3.100 1.00 0.00 C ATOM 640 NH1 ARG B 22 2.844 -11.206 2.304 1.00 0.00 N ATOM 641 NH2 ARG B 22 3.374 -12.355 4.176 1.00 0.00 N ATOM 0 H ARG B 22 -0.709 -12.401 -1.646 1.00 0.00 H new ATOM 0 HA ARG B 22 -2.279 -13.721 0.494 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -0.837 -11.039 0.060 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -1.575 -11.491 1.583 1.00 0.00 H new ATOM 0 HG2 ARG B 22 0.076 -13.703 0.704 1.00 0.00 H new ATOM 0 HG3 ARG B 22 1.028 -12.236 0.582 1.00 0.00 H new ATOM 0 HD2 ARG B 22 0.150 -11.663 2.988 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -0.388 -13.330 3.065 1.00 0.00 H new ATOM 0 HE ARG B 22 1.966 -14.091 2.767 1.00 0.00 H new ATOM 0 HH11 ARG B 22 2.276 -11.100 1.463 1.00 0.00 H new ATOM 0 HH12 ARG B 22 3.565 -10.518 2.523 1.00 0.00 H new ATOM 0 HH21 ARG B 22 3.221 -13.148 4.799 1.00 0.00 H new ATOM 0 HH22 ARG B 22 4.095 -11.667 4.394 1.00 0.00 H new ATOM 655 N GLY B 23 -3.639 -11.570 -1.428 1.00 0.00 N ATOM 656 CA GLY B 23 -4.917 -10.856 -1.701 1.00 0.00 C ATOM 657 C GLY B 23 -4.953 -9.562 -0.892 1.00 0.00 C ATOM 658 O GLY B 23 -4.115 -9.327 -0.042 1.00 0.00 O ATOM 0 H GLY B 23 -2.988 -11.606 -2.212 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -5.004 -10.636 -2.765 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -5.764 -11.488 -1.436 1.00 0.00 H new ATOM 662 N PHE B 24 -5.913 -8.719 -1.142 1.00 0.00 N ATOM 663 CA PHE B 24 -5.997 -7.445 -0.379 1.00 0.00 C ATOM 664 C PHE B 24 -7.314 -6.733 -0.665 1.00 0.00 C ATOM 665 O PHE B 24 -8.227 -7.288 -1.240 1.00 0.00 O ATOM 666 CB PHE B 24 -4.829 -6.594 -0.875 1.00 0.00 C ATOM 667 CG PHE B 24 -4.895 -6.475 -2.376 1.00 0.00 C ATOM 668 CD1 PHE B 24 -5.921 -5.729 -2.973 1.00 0.00 C ATOM 669 CD2 PHE B 24 -3.932 -7.106 -3.172 1.00 0.00 C ATOM 670 CE1 PHE B 24 -5.982 -5.614 -4.367 1.00 0.00 C ATOM 671 CE2 PHE B 24 -3.993 -6.990 -4.565 1.00 0.00 C ATOM 672 CZ PHE B 24 -5.017 -6.244 -5.164 1.00 0.00 C ATOM 0 H PHE B 24 -6.643 -8.857 -1.841 1.00 0.00 H new ATOM 0 HA PHE B 24 -5.952 -7.621 0.696 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -4.867 -5.605 -0.419 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -3.883 -7.046 -0.577 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.664 -5.243 -2.358 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.143 -7.682 -2.711 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.772 -5.040 -4.828 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.250 -7.476 -5.180 1.00 0.00 H new ATOM 0 HZ PHE B 24 -5.062 -6.155 -6.239 1.00 0.00 H new ATOM 682 N PHE B 25 -7.405 -5.501 -0.265 1.00 0.00 N ATOM 683 CA PHE B 25 -8.657 -4.729 -0.507 1.00 0.00 C ATOM 684 C PHE B 25 -8.375 -3.232 -0.390 1.00 0.00 C ATOM 685 O PHE B 25 -8.449 -2.659 0.680 1.00 0.00 O ATOM 686 CB PHE B 25 -9.620 -5.187 0.588 1.00 0.00 C ATOM 687 CG PHE B 25 -11.025 -4.750 0.246 1.00 0.00 C ATOM 688 CD1 PHE B 25 -11.622 -5.176 -0.947 1.00 0.00 C ATOM 689 CD2 PHE B 25 -11.732 -3.919 1.126 1.00 0.00 C ATOM 690 CE1 PHE B 25 -12.928 -4.772 -1.261 1.00 0.00 C ATOM 691 CE2 PHE B 25 -13.035 -3.515 0.813 1.00 0.00 C ATOM 692 CZ PHE B 25 -13.634 -3.940 -0.380 1.00 0.00 C ATOM 0 H PHE B 25 -6.667 -4.991 0.220 1.00 0.00 H new ATOM 0 HA PHE B 25 -9.068 -4.898 -1.502 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.581 -6.272 0.690 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -9.321 -4.766 1.548 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -11.077 -5.816 -1.625 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -11.271 -3.590 2.046 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -13.389 -5.101 -2.180 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -13.579 -2.875 1.492 1.00 0.00 H new ATOM 0 HZ PHE B 25 -14.639 -3.627 -0.621 1.00 0.00 H new ATOM 702 N TYR B 26 -8.047 -2.589 -1.476 1.00 0.00 N ATOM 703 CA TYR B 26 -7.758 -1.130 -1.411 1.00 0.00 C ATOM 704 C TYR B 26 -8.728 -0.352 -2.314 1.00 0.00 C ATOM 705 O TYR B 26 -8.724 -0.490 -3.521 1.00 0.00 O ATOM 706 CB TYR B 26 -6.291 -0.999 -1.868 1.00 0.00 C ATOM 707 CG TYR B 26 -6.204 -0.623 -3.332 1.00 0.00 C ATOM 708 CD1 TYR B 26 -6.297 -1.612 -4.322 1.00 0.00 C ATOM 709 CD2 TYR B 26 -6.032 0.719 -3.698 1.00 0.00 C ATOM 710 CE1 TYR B 26 -6.217 -1.256 -5.676 1.00 0.00 C ATOM 711 CE2 TYR B 26 -5.952 1.073 -5.050 1.00 0.00 C ATOM 712 CZ TYR B 26 -6.044 0.085 -6.039 1.00 0.00 C ATOM 713 OH TYR B 26 -5.964 0.434 -7.372 1.00 0.00 O ATOM 0 H TYR B 26 -7.967 -3.009 -2.402 1.00 0.00 H new ATOM 0 HA TYR B 26 -7.893 -0.712 -0.414 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.786 -0.244 -1.266 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.770 -1.942 -1.701 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.430 -2.647 -4.042 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -5.961 1.481 -2.936 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.289 -2.017 -6.439 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -5.819 2.107 -5.331 1.00 0.00 H new ATOM 0 HH TYR B 26 -6.086 1.402 -7.465 1.00 0.00 H new