USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 355 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 10 SER OG : rot 168:sc= 1.05 USER MOD Set 1.2: A 12 THR OG1 : rot 72:sc= 0.769 USER MOD Set 1.3: A 26 GLN : amide:sc= 1.46 K(o=3.3,f=-3!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0.412 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0256 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000943) USER MOD Single : A 24 SER OG : rot -89:sc= 1.25 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 HIS : no HE2:sc= -0.333 K(o=-0.33,f=-3.2!) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -0.198 K(o=-0.2,f=-2.3!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ -173:sc= 1.21 (180deg=1.05) USER MOD Single : A 53 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD ----------------------------------------------------------------- ATOM 38 N LYS A 4 12.084 -7.829 -5.018 1.00 0.00 N ATOM 39 CA LYS A 4 10.865 -8.499 -4.623 1.00 0.00 C ATOM 40 C LYS A 4 10.186 -7.651 -3.585 1.00 0.00 C ATOM 41 O LYS A 4 10.711 -7.470 -2.481 1.00 0.00 O ATOM 42 CB LYS A 4 11.086 -9.930 -4.067 1.00 0.00 C ATOM 43 CG LYS A 4 11.615 -10.973 -5.061 1.00 0.00 C ATOM 44 CD LYS A 4 13.073 -10.756 -5.414 1.00 0.00 C ATOM 45 CE LYS A 4 13.587 -11.835 -6.342 1.00 0.00 C ATOM 46 NZ LYS A 4 15.026 -11.673 -6.624 1.00 0.00 N ATOM 0 HA LYS A 4 10.251 -8.620 -5.516 1.00 0.00 H new ATOM 0 HB2 LYS A 4 11.784 -9.868 -3.232 1.00 0.00 H new ATOM 0 HB3 LYS A 4 10.139 -10.290 -3.665 1.00 0.00 H new ATOM 0 HG2 LYS A 4 11.492 -11.969 -4.636 1.00 0.00 H new ATOM 0 HG3 LYS A 4 11.016 -10.939 -5.971 1.00 0.00 H new ATOM 0 HD2 LYS A 4 13.192 -9.781 -5.887 1.00 0.00 H new ATOM 0 HD3 LYS A 4 13.671 -10.744 -4.503 1.00 0.00 H new ATOM 0 HE2 LYS A 4 13.412 -12.813 -5.895 1.00 0.00 H new ATOM 0 HE3 LYS A 4 13.028 -11.807 -7.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 15.342 -12.430 -7.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 15.190 -10.750 -7.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 15.562 -11.725 -5.734 1.00 0.00 H new ATOM 60 N LEU A 5 9.073 -7.086 -3.934 1.00 0.00 N ATOM 61 CA LEU A 5 8.366 -6.257 -3.010 1.00 0.00 C ATOM 62 C LEU A 5 7.191 -6.997 -2.470 1.00 0.00 C ATOM 63 O LEU A 5 6.454 -7.651 -3.218 1.00 0.00 O ATOM 64 CB LEU A 5 7.894 -4.951 -3.633 1.00 0.00 C ATOM 65 CG LEU A 5 8.961 -4.045 -4.233 1.00 0.00 C ATOM 66 CD1 LEU A 5 8.326 -2.856 -4.936 1.00 0.00 C ATOM 67 CD2 LEU A 5 9.913 -3.567 -3.164 1.00 0.00 C ATOM 0 H LEU A 5 8.635 -7.183 -4.850 1.00 0.00 H new ATOM 0 HA LEU A 5 9.062 -6.005 -2.210 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.174 -5.190 -4.415 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.360 -4.385 -2.870 1.00 0.00 H new ATOM 0 HG LEU A 5 9.521 -4.624 -4.968 1.00 0.00 H new ATOM 0 HD11 LEU A 5 9.107 -2.223 -5.357 1.00 0.00 H new ATOM 0 HD12 LEU A 5 7.676 -3.211 -5.736 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.739 -2.281 -4.220 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.668 -2.921 -3.612 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.361 -3.009 -2.408 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.399 -4.425 -2.699 1.00 0.00 H new ATOM 79 N CYS A 6 7.019 -6.914 -1.205 1.00 0.00 N ATOM 80 CA CYS A 6 5.916 -7.551 -0.559 1.00 0.00 C ATOM 81 C CYS A 6 4.884 -6.513 -0.228 1.00 0.00 C ATOM 82 O CYS A 6 5.214 -5.442 0.305 1.00 0.00 O ATOM 83 CB CYS A 6 6.379 -8.261 0.694 1.00 0.00 C ATOM 84 SG CYS A 6 7.736 -9.436 0.398 1.00 0.00 S ATOM 0 H CYS A 6 7.638 -6.401 -0.577 1.00 0.00 H new ATOM 0 HA CYS A 6 5.480 -8.296 -1.224 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.703 -7.520 1.424 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.536 -8.794 1.133 1.00 0.00 H new ATOM 89 N ASP A 7 3.666 -6.808 -0.572 1.00 0.00 N ATOM 90 CA ASP A 7 2.547 -5.930 -0.357 1.00 0.00 C ATOM 91 C ASP A 7 2.091 -6.034 1.079 1.00 0.00 C ATOM 92 O ASP A 7 1.472 -7.031 1.485 1.00 0.00 O ATOM 93 CB ASP A 7 1.400 -6.293 -1.310 1.00 0.00 C ATOM 94 CG ASP A 7 1.752 -6.101 -2.765 1.00 0.00 C ATOM 95 OD1 ASP A 7 2.404 -6.984 -3.357 1.00 0.00 O ATOM 96 OD2 ASP A 7 1.375 -5.073 -3.356 1.00 0.00 O ATOM 0 H ASP A 7 3.413 -7.688 -1.022 1.00 0.00 H new ATOM 0 HA ASP A 7 2.851 -4.903 -0.559 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.115 -7.332 -1.146 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.530 -5.682 -1.070 1.00 0.00 H new ATOM 101 N VAL A 8 2.447 -5.049 1.856 1.00 0.00 N ATOM 102 CA VAL A 8 2.097 -4.998 3.255 1.00 0.00 C ATOM 103 C VAL A 8 0.799 -4.225 3.402 1.00 0.00 C ATOM 104 O VAL A 8 0.749 -3.047 3.053 1.00 0.00 O ATOM 105 CB VAL A 8 3.216 -4.301 4.083 1.00 0.00 C ATOM 106 CG1 VAL A 8 2.873 -4.243 5.566 1.00 0.00 C ATOM 107 CG2 VAL A 8 4.545 -5.000 3.875 1.00 0.00 C ATOM 0 H VAL A 8 2.994 -4.249 1.536 1.00 0.00 H new ATOM 0 HA VAL A 8 1.980 -6.014 3.631 1.00 0.00 H new ATOM 0 HB VAL A 8 3.295 -3.275 3.724 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.680 -3.749 6.107 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.948 -3.683 5.704 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.745 -5.255 5.950 1.00 0.00 H new ATOM 0 HG21 VAL A 8 5.315 -4.499 4.461 1.00 0.00 H new ATOM 0 HG22 VAL A 8 4.464 -6.039 4.195 1.00 0.00 H new ATOM 0 HG23 VAL A 8 4.813 -4.965 2.819 1.00 0.00 H new ATOM 117 N PRO A 9 -0.266 -4.865 3.892 1.00 0.00 N ATOM 118 CA PRO A 9 -1.565 -4.222 4.036 1.00 0.00 C ATOM 119 C PRO A 9 -1.492 -3.040 4.980 1.00 0.00 C ATOM 120 O PRO A 9 -1.170 -3.198 6.174 1.00 0.00 O ATOM 121 CB PRO A 9 -2.455 -5.315 4.621 1.00 0.00 C ATOM 122 CG PRO A 9 -1.517 -6.292 5.226 1.00 0.00 C ATOM 123 CD PRO A 9 -0.290 -6.259 4.374 1.00 0.00 C ATOM 0 HA PRO A 9 -1.937 -3.829 3.090 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.138 -4.910 5.367 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.067 -5.781 3.849 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.285 -6.024 6.257 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.952 -7.291 5.246 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.606 -6.505 4.944 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.350 -6.971 3.551 1.00 0.00 H new ATOM 131 N SER A 10 -1.745 -1.872 4.457 1.00 0.00 N ATOM 132 CA SER A 10 -1.697 -0.681 5.236 1.00 0.00 C ATOM 133 C SER A 10 -2.854 -0.652 6.211 1.00 0.00 C ATOM 134 O SER A 10 -4.022 -0.705 5.816 1.00 0.00 O ATOM 135 CB SER A 10 -1.709 0.556 4.336 1.00 0.00 C ATOM 136 OG SER A 10 -1.736 1.742 5.101 1.00 0.00 O ATOM 0 H SER A 10 -1.990 -1.726 3.478 1.00 0.00 H new ATOM 0 HA SER A 10 -0.766 -0.671 5.803 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.826 0.552 3.696 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.579 0.523 3.680 1.00 0.00 H new ATOM 0 HG SER A 10 -1.548 2.510 4.521 1.00 0.00 H new ATOM 142 N GLY A 11 -2.524 -0.614 7.478 1.00 0.00 N ATOM 143 CA GLY A 11 -3.517 -0.524 8.501 1.00 0.00 C ATOM 144 C GLY A 11 -3.821 0.917 8.779 1.00 0.00 C ATOM 145 O GLY A 11 -4.848 1.250 9.370 1.00 0.00 O ATOM 0 H GLY A 11 -1.564 -0.645 7.820 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.423 -1.044 8.190 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.164 -1.014 9.409 1.00 0.00 H new ATOM 149 N THR A 12 -2.928 1.775 8.333 1.00 0.00 N ATOM 150 CA THR A 12 -3.069 3.183 8.503 1.00 0.00 C ATOM 151 C THR A 12 -4.020 3.771 7.461 1.00 0.00 C ATOM 152 O THR A 12 -4.672 4.798 7.690 1.00 0.00 O ATOM 153 CB THR A 12 -1.686 3.856 8.485 1.00 0.00 C ATOM 154 OG1 THR A 12 -0.888 3.315 7.406 1.00 0.00 O ATOM 155 CG2 THR A 12 -0.975 3.588 9.792 1.00 0.00 C ATOM 0 H THR A 12 -2.079 1.499 7.839 1.00 0.00 H new ATOM 0 HA THR A 12 -3.519 3.381 9.476 1.00 0.00 H new ATOM 0 HB THR A 12 -1.819 4.929 8.343 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.238 3.635 6.548 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.005 4.065 9.778 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.564 3.992 10.616 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.853 2.513 9.926 1.00 0.00 H new ATOM 163 N TRP A 13 -4.096 3.125 6.317 1.00 0.00 N ATOM 164 CA TRP A 13 -5.042 3.501 5.307 1.00 0.00 C ATOM 165 C TRP A 13 -6.351 2.803 5.633 1.00 0.00 C ATOM 166 O TRP A 13 -6.372 1.590 5.861 1.00 0.00 O ATOM 167 CB TRP A 13 -4.559 3.068 3.926 1.00 0.00 C ATOM 168 CG TRP A 13 -5.360 3.649 2.803 1.00 0.00 C ATOM 169 CD1 TRP A 13 -6.599 3.271 2.387 1.00 0.00 C ATOM 170 CD2 TRP A 13 -4.957 4.708 1.936 1.00 0.00 C ATOM 171 NE1 TRP A 13 -7.002 4.061 1.348 1.00 0.00 N ATOM 172 CE2 TRP A 13 -6.009 4.938 1.039 1.00 0.00 C ATOM 173 CE3 TRP A 13 -3.813 5.487 1.841 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -5.950 5.917 0.059 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -3.755 6.454 0.867 1.00 0.00 C ATOM 176 CH2 TRP A 13 -4.816 6.662 -0.012 1.00 0.00 C ATOM 0 H TRP A 13 -3.505 2.331 6.069 1.00 0.00 H new ATOM 0 HA TRP A 13 -5.165 4.584 5.292 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -3.516 3.360 3.807 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -4.594 1.980 3.862 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -7.178 2.466 2.815 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -7.905 4.003 0.878 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -2.985 5.336 2.518 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -6.773 6.081 -0.621 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -2.869 7.065 0.781 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -4.735 7.432 -0.765 1.00 0.00 H new ATOM 187 N SER A 14 -7.413 3.539 5.677 1.00 0.00 N ATOM 188 CA SER A 14 -8.683 2.977 6.025 1.00 0.00 C ATOM 189 C SER A 14 -9.557 2.754 4.789 1.00 0.00 C ATOM 190 O SER A 14 -9.959 3.706 4.118 1.00 0.00 O ATOM 191 CB SER A 14 -9.375 3.899 7.018 1.00 0.00 C ATOM 192 OG SER A 14 -8.494 4.204 8.095 1.00 0.00 O ATOM 0 H SER A 14 -7.429 4.539 5.475 1.00 0.00 H new ATOM 0 HA SER A 14 -8.524 2.000 6.481 1.00 0.00 H new ATOM 0 HB2 SER A 14 -9.685 4.817 6.519 1.00 0.00 H new ATOM 0 HB3 SER A 14 -10.278 3.423 7.400 1.00 0.00 H new ATOM 0 HG SER A 14 -8.946 4.799 8.729 1.00 0.00 H new ATOM 198 N GLY A 15 -9.803 1.502 4.472 1.00 0.00 N ATOM 199 CA GLY A 15 -10.709 1.171 3.402 1.00 0.00 C ATOM 200 C GLY A 15 -10.100 1.229 2.017 1.00 0.00 C ATOM 201 O GLY A 15 -8.939 0.845 1.812 1.00 0.00 O ATOM 0 H GLY A 15 -9.387 0.698 4.942 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -11.098 0.167 3.571 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -11.559 1.853 3.439 1.00 0.00 H new ATOM 205 N HIS A 16 -10.896 1.723 1.089 1.00 0.00 N ATOM 206 CA HIS A 16 -10.568 1.791 -0.327 1.00 0.00 C ATOM 207 C HIS A 16 -9.405 2.743 -0.608 1.00 0.00 C ATOM 208 O HIS A 16 -9.343 3.851 -0.069 1.00 0.00 O ATOM 209 CB HIS A 16 -11.835 2.190 -1.128 1.00 0.00 C ATOM 210 CG HIS A 16 -11.633 2.432 -2.607 1.00 0.00 C ATOM 211 ND1 HIS A 16 -11.663 1.450 -3.569 1.00 0.00 N ATOM 212 CD2 HIS A 16 -11.415 3.592 -3.271 1.00 0.00 C ATOM 213 CE1 HIS A 16 -11.464 2.020 -4.758 1.00 0.00 C ATOM 214 NE2 HIS A 16 -11.312 3.327 -4.633 1.00 0.00 N ATOM 0 H HIS A 16 -11.819 2.101 1.304 1.00 0.00 H new ATOM 0 HA HIS A 16 -10.235 0.805 -0.650 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -12.580 1.404 -1.007 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -12.251 3.095 -0.685 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -11.334 4.568 -2.816 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -11.431 1.486 -5.696 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -11.152 4.002 -5.381 1.00 0.00 H new ATOM 222 N CYS A 17 -8.499 2.297 -1.436 1.00 0.00 N ATOM 223 CA CYS A 17 -7.355 3.070 -1.847 1.00 0.00 C ATOM 224 C CYS A 17 -7.657 3.737 -3.178 1.00 0.00 C ATOM 225 O CYS A 17 -7.664 3.078 -4.228 1.00 0.00 O ATOM 226 CB CYS A 17 -6.133 2.160 -1.989 1.00 0.00 C ATOM 227 SG CYS A 17 -4.544 3.014 -2.296 1.00 0.00 S ATOM 0 H CYS A 17 -8.535 1.367 -1.853 1.00 0.00 H new ATOM 0 HA CYS A 17 -7.141 3.830 -1.096 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.036 1.567 -1.080 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.314 1.463 -2.807 1.00 0.00 H new ATOM 232 N GLY A 18 -7.951 5.016 -3.139 1.00 0.00 N ATOM 233 CA GLY A 18 -8.255 5.723 -4.353 1.00 0.00 C ATOM 234 C GLY A 18 -7.176 6.708 -4.750 1.00 0.00 C ATOM 235 O GLY A 18 -7.452 7.684 -5.468 1.00 0.00 O ATOM 0 H GLY A 18 -7.985 5.579 -2.289 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.397 5.004 -5.160 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.198 6.256 -4.230 1.00 0.00 H new ATOM 239 N SER A 19 -5.964 6.472 -4.292 1.00 0.00 N ATOM 240 CA SER A 19 -4.850 7.332 -4.604 1.00 0.00 C ATOM 241 C SER A 19 -3.547 6.582 -4.446 1.00 0.00 C ATOM 242 O SER A 19 -3.112 6.300 -3.319 1.00 0.00 O ATOM 243 CB SER A 19 -4.845 8.588 -3.714 1.00 0.00 C ATOM 244 OG SER A 19 -3.708 9.413 -3.983 1.00 0.00 O ATOM 0 H SER A 19 -5.728 5.680 -3.695 1.00 0.00 H new ATOM 0 HA SER A 19 -4.957 7.651 -5.641 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.758 9.159 -3.882 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.842 8.292 -2.665 1.00 0.00 H new ATOM 0 HG SER A 19 -3.733 10.203 -3.404 1.00 0.00 H new ATOM 250 N SER A 20 -2.931 6.253 -5.561 1.00 0.00 N ATOM 251 CA SER A 20 -1.665 5.566 -5.575 1.00 0.00 C ATOM 252 C SER A 20 -0.595 6.457 -4.930 1.00 0.00 C ATOM 253 O SER A 20 0.238 5.993 -4.140 1.00 0.00 O ATOM 254 CB SER A 20 -1.294 5.289 -7.024 1.00 0.00 C ATOM 255 OG SER A 20 -2.420 4.788 -7.739 1.00 0.00 O ATOM 0 H SER A 20 -3.301 6.458 -6.489 1.00 0.00 H new ATOM 0 HA SER A 20 -1.731 4.632 -5.017 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.934 6.204 -7.495 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.478 4.567 -7.065 1.00 0.00 H new ATOM 0 HG SER A 20 -2.166 4.616 -8.670 1.00 0.00 H new ATOM 261 N SER A 21 -0.675 7.747 -5.230 1.00 0.00 N ATOM 262 CA SER A 21 0.275 8.726 -4.763 1.00 0.00 C ATOM 263 C SER A 21 0.180 8.928 -3.242 1.00 0.00 C ATOM 264 O SER A 21 1.200 9.034 -2.564 1.00 0.00 O ATOM 265 CB SER A 21 0.031 10.027 -5.506 1.00 0.00 C ATOM 266 OG SER A 21 -0.075 9.773 -6.909 1.00 0.00 O ATOM 0 H SER A 21 -1.414 8.139 -5.813 1.00 0.00 H new ATOM 0 HA SER A 21 1.286 8.371 -4.965 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.883 10.498 -5.143 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.847 10.724 -5.314 1.00 0.00 H new ATOM 0 HG SER A 21 -0.234 10.616 -7.383 1.00 0.00 H new ATOM 272 N LYS A 22 -1.033 8.951 -2.698 1.00 0.00 N ATOM 273 CA LYS A 22 -1.186 9.094 -1.257 1.00 0.00 C ATOM 274 C LYS A 22 -0.885 7.803 -0.524 1.00 0.00 C ATOM 275 O LYS A 22 -0.412 7.836 0.604 1.00 0.00 O ATOM 276 CB LYS A 22 -2.547 9.670 -0.849 1.00 0.00 C ATOM 277 CG LYS A 22 -2.657 11.190 -0.965 1.00 0.00 C ATOM 278 CD LYS A 22 -1.670 11.877 -0.017 1.00 0.00 C ATOM 279 CE LYS A 22 -1.883 13.386 0.069 1.00 0.00 C ATOM 280 NZ LYS A 22 -1.731 14.064 -1.230 1.00 0.00 N ATOM 0 H LYS A 22 -1.906 8.874 -3.221 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.440 9.828 -0.951 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.320 9.215 -1.469 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.754 9.382 0.182 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.457 11.497 -1.992 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.674 11.505 -0.731 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -1.768 11.444 0.978 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -0.652 11.677 -0.353 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.880 13.585 0.462 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.171 13.808 0.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.870 15.087 -1.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.777 13.887 -1.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.439 13.697 -1.898 1.00 0.00 H new ATOM 294 N CYS A 23 -1.161 6.677 -1.165 1.00 0.00 N ATOM 295 CA CYS A 23 -0.838 5.363 -0.598 1.00 0.00 C ATOM 296 C CYS A 23 0.669 5.244 -0.414 1.00 0.00 C ATOM 297 O CYS A 23 1.166 4.918 0.676 1.00 0.00 O ATOM 298 CB CYS A 23 -1.368 4.246 -1.515 1.00 0.00 C ATOM 299 SG CYS A 23 -0.930 2.543 -1.020 1.00 0.00 S ATOM 0 H CYS A 23 -1.609 6.640 -2.081 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.318 5.259 0.375 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.454 4.324 -1.561 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.993 4.420 -2.523 1.00 0.00 H new ATOM 304 N SER A 24 1.397 5.584 -1.457 1.00 0.00 N ATOM 305 CA SER A 24 2.823 5.537 -1.418 1.00 0.00 C ATOM 306 C SER A 24 3.393 6.584 -0.461 1.00 0.00 C ATOM 307 O SER A 24 4.285 6.279 0.337 1.00 0.00 O ATOM 308 CB SER A 24 3.389 5.658 -2.829 1.00 0.00 C ATOM 309 OG SER A 24 2.751 6.706 -3.541 1.00 0.00 O ATOM 0 H SER A 24 1.009 5.898 -2.346 1.00 0.00 H new ATOM 0 HA SER A 24 3.132 4.570 -1.022 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.462 5.846 -2.780 1.00 0.00 H new ATOM 0 HB3 SER A 24 3.254 4.716 -3.361 1.00 0.00 H new ATOM 0 HG SER A 24 1.962 6.354 -4.003 1.00 0.00 H new ATOM 315 N GLN A 25 2.846 7.796 -0.508 1.00 0.00 N ATOM 316 CA GLN A 25 3.292 8.866 0.361 1.00 0.00 C ATOM 317 C GLN A 25 3.111 8.495 1.824 1.00 0.00 C ATOM 318 O GLN A 25 4.007 8.698 2.603 1.00 0.00 O ATOM 319 CB GLN A 25 2.583 10.184 0.043 1.00 0.00 C ATOM 320 CG GLN A 25 3.015 11.347 0.924 1.00 0.00 C ATOM 321 CD GLN A 25 2.342 12.641 0.550 1.00 0.00 C ATOM 322 OE1 GLN A 25 1.264 12.964 1.043 1.00 0.00 O ATOM 323 NE2 GLN A 25 2.973 13.405 -0.289 1.00 0.00 N ATOM 0 H GLN A 25 2.091 8.056 -1.143 1.00 0.00 H new ATOM 0 HA GLN A 25 4.356 9.011 0.176 1.00 0.00 H new ATOM 0 HB2 GLN A 25 2.769 10.443 -0.999 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.508 10.041 0.149 1.00 0.00 H new ATOM 0 HG2 GLN A 25 2.790 11.113 1.964 1.00 0.00 H new ATOM 0 HG3 GLN A 25 4.096 11.470 0.852 1.00 0.00 H new ATOM 0 HE21 GLN A 25 3.867 13.105 -0.679 1.00 0.00 H new ATOM 0 HE22 GLN A 25 2.575 14.305 -0.558 1.00 0.00 H new ATOM 332 N GLN A 26 1.972 7.894 2.163 1.00 0.00 N ATOM 333 CA GLN A 26 1.668 7.505 3.541 1.00 0.00 C ATOM 334 C GLN A 26 2.786 6.649 4.149 1.00 0.00 C ATOM 335 O GLN A 26 3.413 7.051 5.127 1.00 0.00 O ATOM 336 CB GLN A 26 0.324 6.774 3.620 1.00 0.00 C ATOM 337 CG GLN A 26 -0.057 6.317 5.021 1.00 0.00 C ATOM 338 CD GLN A 26 -1.376 5.592 5.050 1.00 0.00 C ATOM 339 OE1 GLN A 26 -1.430 4.392 4.876 1.00 0.00 O ATOM 340 NE2 GLN A 26 -2.433 6.296 5.318 1.00 0.00 N ATOM 0 H GLN A 26 1.237 7.663 1.495 1.00 0.00 H new ATOM 0 HA GLN A 26 1.597 8.421 4.128 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.457 7.432 3.240 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.357 5.905 2.963 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.723 5.663 5.411 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.107 7.183 5.681 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.353 7.303 5.459 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.344 5.842 5.388 1.00 0.00 H new ATOM 349 N CYS A 27 3.075 5.517 3.546 1.00 0.00 N ATOM 350 CA CYS A 27 4.104 4.647 4.086 1.00 0.00 C ATOM 351 C CYS A 27 5.523 5.172 3.878 1.00 0.00 C ATOM 352 O CYS A 27 6.404 4.877 4.684 1.00 0.00 O ATOM 353 CB CYS A 27 3.944 3.187 3.637 1.00 0.00 C ATOM 354 SG CYS A 27 2.580 2.315 4.488 1.00 0.00 S ATOM 0 H CYS A 27 2.623 5.179 2.696 1.00 0.00 H new ATOM 0 HA CYS A 27 3.948 4.657 5.165 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.767 3.162 2.562 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.877 2.654 3.819 1.00 0.00 H new ATOM 359 N LYS A 28 5.742 5.981 2.842 1.00 0.00 N ATOM 360 CA LYS A 28 7.080 6.524 2.583 1.00 0.00 C ATOM 361 C LYS A 28 7.390 7.680 3.545 1.00 0.00 C ATOM 362 O LYS A 28 8.547 7.937 3.884 1.00 0.00 O ATOM 363 CB LYS A 28 7.201 7.035 1.141 1.00 0.00 C ATOM 364 CG LYS A 28 8.620 7.451 0.760 1.00 0.00 C ATOM 365 CD LYS A 28 8.688 8.160 -0.583 1.00 0.00 C ATOM 366 CE LYS A 28 7.955 9.497 -0.545 1.00 0.00 C ATOM 367 NZ LYS A 28 8.204 10.290 -1.757 1.00 0.00 N ATOM 0 H LYS A 28 5.026 6.273 2.177 1.00 0.00 H new ATOM 0 HA LYS A 28 7.794 5.715 2.737 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.864 6.255 0.458 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.533 7.886 1.008 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.021 8.108 1.532 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.257 6.567 0.731 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.730 8.323 -0.858 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.250 7.525 -1.354 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.884 9.322 -0.439 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.274 10.062 0.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.689 11.191 -1.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 9.223 10.479 -1.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.876 9.762 -2.591 1.00 0.00 H new ATOM 381 N ASP A 29 6.361 8.392 3.936 1.00 0.00 N ATOM 382 CA ASP A 29 6.500 9.543 4.822 1.00 0.00 C ATOM 383 C ASP A 29 6.524 9.113 6.272 1.00 0.00 C ATOM 384 O ASP A 29 7.314 9.623 7.065 1.00 0.00 O ATOM 385 CB ASP A 29 5.370 10.550 4.578 1.00 0.00 C ATOM 386 CG ASP A 29 5.466 11.785 5.432 1.00 0.00 C ATOM 387 OD1 ASP A 29 6.304 12.663 5.141 1.00 0.00 O ATOM 388 OD2 ASP A 29 4.696 11.917 6.401 1.00 0.00 O ATOM 0 H ASP A 29 5.400 8.197 3.654 1.00 0.00 H new ATOM 0 HA ASP A 29 7.450 10.028 4.598 1.00 0.00 H new ATOM 0 HB2 ASP A 29 5.377 10.843 3.528 1.00 0.00 H new ATOM 0 HB3 ASP A 29 4.414 10.062 4.766 1.00 0.00 H new ATOM 393 N ARG A 30 5.669 8.168 6.614 1.00 0.00 N ATOM 394 CA ARG A 30 5.604 7.661 7.976 1.00 0.00 C ATOM 395 C ARG A 30 6.752 6.709 8.267 1.00 0.00 C ATOM 396 O ARG A 30 7.516 6.901 9.217 1.00 0.00 O ATOM 397 CB ARG A 30 4.299 6.921 8.224 1.00 0.00 C ATOM 398 CG ARG A 30 3.043 7.761 8.179 1.00 0.00 C ATOM 399 CD ARG A 30 1.853 6.878 8.469 1.00 0.00 C ATOM 400 NE ARG A 30 0.591 7.606 8.557 1.00 0.00 N ATOM 401 CZ ARG A 30 -0.302 7.439 9.547 1.00 0.00 C ATOM 402 NH1 ARG A 30 0.018 6.718 10.635 1.00 0.00 N ATOM 403 NH2 ARG A 30 -1.478 8.030 9.480 1.00 0.00 N ATOM 0 H ARG A 30 5.009 7.734 5.969 1.00 0.00 H new ATOM 0 HA ARG A 30 5.670 8.527 8.635 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.208 6.127 7.483 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.356 6.441 9.201 1.00 0.00 H new ATOM 0 HG2 ARG A 30 3.102 8.566 8.911 1.00 0.00 H new ATOM 0 HG3 ARG A 30 2.936 8.227 7.200 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.773 6.123 7.687 1.00 0.00 H new ATOM 0 HD3 ARG A 30 2.024 6.349 9.407 1.00 0.00 H new ATOM 0 HE ARG A 30 0.374 8.281 7.824 1.00 0.00 H new ATOM 0 HH11 ARG A 30 0.943 6.294 10.712 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.664 6.594 11.384 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.710 8.614 8.677 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.156 7.903 10.231 1.00 0.00 H new ATOM 417 N GLU A 31 6.877 5.699 7.438 1.00 0.00 N ATOM 418 CA GLU A 31 7.841 4.645 7.636 1.00 0.00 C ATOM 419 C GLU A 31 8.954 4.833 6.606 1.00 0.00 C ATOM 420 O GLU A 31 9.047 5.894 6.000 1.00 0.00 O ATOM 421 CB GLU A 31 7.134 3.304 7.437 1.00 0.00 C ATOM 422 CG GLU A 31 5.932 3.059 8.357 1.00 0.00 C ATOM 423 CD GLU A 31 6.299 2.945 9.820 1.00 0.00 C ATOM 424 OE1 GLU A 31 6.663 1.846 10.261 1.00 0.00 O ATOM 425 OE2 GLU A 31 6.211 3.939 10.561 1.00 0.00 O ATOM 0 H GLU A 31 6.307 5.586 6.600 1.00 0.00 H new ATOM 0 HA GLU A 31 8.269 4.670 8.638 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.799 3.238 6.402 1.00 0.00 H new ATOM 0 HB3 GLU A 31 7.858 2.503 7.590 1.00 0.00 H new ATOM 0 HG2 GLU A 31 5.219 3.874 8.233 1.00 0.00 H new ATOM 0 HG3 GLU A 31 5.428 2.144 8.046 1.00 0.00 H new ATOM 432 N HIS A 32 9.775 3.836 6.378 1.00 0.00 N ATOM 433 CA HIS A 32 10.860 3.996 5.417 1.00 0.00 C ATOM 434 C HIS A 32 10.660 3.131 4.167 1.00 0.00 C ATOM 435 O HIS A 32 11.613 2.582 3.600 1.00 0.00 O ATOM 436 CB HIS A 32 12.271 3.819 6.055 1.00 0.00 C ATOM 437 CG HIS A 32 12.523 2.514 6.736 1.00 0.00 C ATOM 438 ND1 HIS A 32 13.307 1.509 6.219 1.00 0.00 N ATOM 439 CD2 HIS A 32 12.085 2.075 7.921 1.00 0.00 C ATOM 440 CE1 HIS A 32 13.315 0.500 7.090 1.00 0.00 C ATOM 441 NE2 HIS A 32 12.582 0.794 8.151 1.00 0.00 N ATOM 0 H HIS A 32 9.723 2.922 6.829 1.00 0.00 H new ATOM 0 HA HIS A 32 10.819 5.033 5.084 1.00 0.00 H new ATOM 0 HB2 HIS A 32 13.020 3.949 5.274 1.00 0.00 H new ATOM 0 HB3 HIS A 32 12.423 4.619 6.779 1.00 0.00 H new ATOM 0 HD2 HIS A 32 11.446 2.627 8.594 1.00 0.00 H new ATOM 0 HE1 HIS A 32 13.847 -0.429 6.949 1.00 0.00 H new ATOM 0 HE2 HIS A 32 12.415 0.206 8.967 1.00 0.00 H new ATOM 449 N PHE A 33 9.419 3.033 3.724 1.00 0.00 N ATOM 450 CA PHE A 33 9.104 2.330 2.484 1.00 0.00 C ATOM 451 C PHE A 33 9.446 3.240 1.315 1.00 0.00 C ATOM 452 O PHE A 33 8.697 4.158 1.015 1.00 0.00 O ATOM 453 CB PHE A 33 7.606 1.956 2.395 1.00 0.00 C ATOM 454 CG PHE A 33 7.120 0.875 3.331 1.00 0.00 C ATOM 455 CD1 PHE A 33 6.987 1.108 4.679 1.00 0.00 C ATOM 456 CD2 PHE A 33 6.760 -0.364 2.840 1.00 0.00 C ATOM 457 CE1 PHE A 33 6.510 0.129 5.528 1.00 0.00 C ATOM 458 CE2 PHE A 33 6.286 -1.350 3.681 1.00 0.00 C ATOM 459 CZ PHE A 33 6.159 -1.103 5.025 1.00 0.00 C ATOM 0 H PHE A 33 8.610 3.430 4.202 1.00 0.00 H new ATOM 0 HA PHE A 33 9.685 1.408 2.459 1.00 0.00 H new ATOM 0 HB2 PHE A 33 7.019 2.856 2.580 1.00 0.00 H new ATOM 0 HB3 PHE A 33 7.394 1.642 1.373 1.00 0.00 H new ATOM 0 HD1 PHE A 33 7.260 2.073 5.081 1.00 0.00 H new ATOM 0 HD2 PHE A 33 6.851 -0.564 1.783 1.00 0.00 H new ATOM 0 HE1 PHE A 33 6.413 0.330 6.585 1.00 0.00 H new ATOM 0 HE2 PHE A 33 6.015 -2.316 3.282 1.00 0.00 H new ATOM 0 HZ PHE A 33 5.785 -1.872 5.685 1.00 0.00 H new ATOM 469 N ALA A 34 10.562 2.988 0.661 1.00 0.00 N ATOM 470 CA ALA A 34 11.036 3.835 -0.436 1.00 0.00 C ATOM 471 C ALA A 34 10.067 3.834 -1.613 1.00 0.00 C ATOM 472 O ALA A 34 9.933 4.835 -2.328 1.00 0.00 O ATOM 473 CB ALA A 34 12.418 3.396 -0.886 1.00 0.00 C ATOM 0 H ALA A 34 11.170 2.195 0.867 1.00 0.00 H new ATOM 0 HA ALA A 34 11.094 4.856 -0.060 1.00 0.00 H new ATOM 0 HB1 ALA A 34 12.755 4.036 -1.702 1.00 0.00 H new ATOM 0 HB2 ALA A 34 13.115 3.475 -0.051 1.00 0.00 H new ATOM 0 HB3 ALA A 34 12.378 2.362 -1.229 1.00 0.00 H new ATOM 479 N TYR A 35 9.383 2.725 -1.797 1.00 0.00 N ATOM 480 CA TYR A 35 8.410 2.592 -2.871 1.00 0.00 C ATOM 481 C TYR A 35 7.042 3.042 -2.392 1.00 0.00 C ATOM 482 O TYR A 35 6.112 3.218 -3.186 1.00 0.00 O ATOM 483 CB TYR A 35 8.356 1.141 -3.376 1.00 0.00 C ATOM 484 CG TYR A 35 9.684 0.648 -3.902 1.00 0.00 C ATOM 485 CD1 TYR A 35 10.060 0.875 -5.215 1.00 0.00 C ATOM 486 CD2 TYR A 35 10.570 -0.020 -3.076 1.00 0.00 C ATOM 487 CE1 TYR A 35 11.283 0.453 -5.689 1.00 0.00 C ATOM 488 CE2 TYR A 35 11.795 -0.452 -3.543 1.00 0.00 C ATOM 489 CZ TYR A 35 12.147 -0.209 -4.850 1.00 0.00 C ATOM 490 OH TYR A 35 13.373 -0.621 -5.320 1.00 0.00 O ATOM 0 H TYR A 35 9.481 1.894 -1.214 1.00 0.00 H new ATOM 0 HA TYR A 35 8.717 3.228 -3.701 1.00 0.00 H new ATOM 0 HB2 TYR A 35 8.030 0.492 -2.564 1.00 0.00 H new ATOM 0 HB3 TYR A 35 7.608 1.065 -4.165 1.00 0.00 H new ATOM 0 HD1 TYR A 35 9.383 1.392 -5.879 1.00 0.00 H new ATOM 0 HD2 TYR A 35 10.298 -0.207 -2.048 1.00 0.00 H new ATOM 0 HE1 TYR A 35 11.561 0.642 -6.715 1.00 0.00 H new ATOM 0 HE2 TYR A 35 12.473 -0.977 -2.886 1.00 0.00 H new ATOM 0 HH TYR A 35 13.864 -1.072 -4.602 1.00 0.00 H new ATOM 500 N GLY A 36 6.944 3.271 -1.095 1.00 0.00 N ATOM 501 CA GLY A 36 5.710 3.663 -0.491 1.00 0.00 C ATOM 502 C GLY A 36 4.696 2.548 -0.470 1.00 0.00 C ATOM 503 O GLY A 36 4.673 1.745 0.452 1.00 0.00 O ATOM 0 H GLY A 36 7.723 3.187 -0.442 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.899 3.997 0.529 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.298 4.514 -1.034 1.00 0.00 H new ATOM 507 N GLY A 37 3.910 2.473 -1.510 1.00 0.00 N ATOM 508 CA GLY A 37 2.865 1.519 -1.592 1.00 0.00 C ATOM 509 C GLY A 37 2.027 1.766 -2.800 1.00 0.00 C ATOM 510 O GLY A 37 2.246 2.749 -3.517 1.00 0.00 O ATOM 0 H GLY A 37 3.987 3.082 -2.325 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.285 0.514 -1.632 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.246 1.570 -0.696 1.00 0.00 H new ATOM 514 N ALA A 38 1.096 0.897 -3.045 1.00 0.00 N ATOM 515 CA ALA A 38 0.207 1.022 -4.166 1.00 0.00 C ATOM 516 C ALA A 38 -1.146 0.478 -3.793 1.00 0.00 C ATOM 517 O ALA A 38 -1.276 -0.264 -2.807 1.00 0.00 O ATOM 518 CB ALA A 38 0.754 0.283 -5.373 1.00 0.00 C ATOM 0 H ALA A 38 0.927 0.072 -2.469 1.00 0.00 H new ATOM 0 HA ALA A 38 0.116 2.076 -4.428 1.00 0.00 H new ATOM 0 HB1 ALA A 38 0.064 0.392 -6.210 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.724 0.699 -5.646 1.00 0.00 H new ATOM 0 HB3 ALA A 38 0.868 -0.774 -5.132 1.00 0.00 H new ATOM 524 N CYS A 39 -2.140 0.835 -4.550 1.00 0.00 N ATOM 525 CA CYS A 39 -3.467 0.360 -4.317 1.00 0.00 C ATOM 526 C CYS A 39 -3.598 -1.028 -4.952 1.00 0.00 C ATOM 527 O CYS A 39 -3.565 -1.174 -6.182 1.00 0.00 O ATOM 528 CB CYS A 39 -4.487 1.339 -4.909 1.00 0.00 C ATOM 529 SG CYS A 39 -4.329 3.078 -4.325 1.00 0.00 S ATOM 0 H CYS A 39 -2.051 1.465 -5.347 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.664 0.288 -3.247 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.392 1.326 -5.995 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.490 0.982 -4.673 1.00 0.00 H new ATOM 534 N HIS A 40 -3.717 -2.028 -4.120 1.00 0.00 N ATOM 535 CA HIS A 40 -3.770 -3.417 -4.543 1.00 0.00 C ATOM 536 C HIS A 40 -5.166 -3.944 -4.204 1.00 0.00 C ATOM 537 O HIS A 40 -5.764 -3.521 -3.204 1.00 0.00 O ATOM 538 CB HIS A 40 -2.669 -4.199 -3.772 1.00 0.00 C ATOM 539 CG HIS A 40 -2.378 -5.625 -4.204 1.00 0.00 C ATOM 540 ND1 HIS A 40 -1.102 -6.143 -4.283 1.00 0.00 N ATOM 541 CD2 HIS A 40 -3.208 -6.653 -4.513 1.00 0.00 C ATOM 542 CE1 HIS A 40 -1.188 -7.431 -4.629 1.00 0.00 C ATOM 543 NE2 HIS A 40 -2.454 -7.796 -4.786 1.00 0.00 N ATOM 0 H HIS A 40 -3.782 -1.906 -3.109 1.00 0.00 H new ATOM 0 HA HIS A 40 -3.592 -3.532 -5.612 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -1.742 -3.631 -3.846 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -2.948 -4.219 -2.719 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -0.238 -5.630 -4.107 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -4.286 -6.596 -4.543 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -0.341 -8.087 -4.763 1.00 0.00 H new ATOM 551 N TYR A 41 -5.706 -4.812 -5.030 1.00 0.00 N ATOM 552 CA TYR A 41 -7.026 -5.342 -4.782 1.00 0.00 C ATOM 553 C TYR A 41 -7.010 -6.341 -3.642 1.00 0.00 C ATOM 554 O TYR A 41 -6.106 -7.179 -3.529 1.00 0.00 O ATOM 555 CB TYR A 41 -7.643 -5.972 -6.037 1.00 0.00 C ATOM 556 CG TYR A 41 -9.106 -6.382 -5.861 1.00 0.00 C ATOM 557 CD1 TYR A 41 -10.120 -5.445 -5.995 1.00 0.00 C ATOM 558 CD2 TYR A 41 -9.468 -7.693 -5.571 1.00 0.00 C ATOM 559 CE1 TYR A 41 -11.444 -5.793 -5.853 1.00 0.00 C ATOM 560 CE2 TYR A 41 -10.794 -8.049 -5.423 1.00 0.00 C ATOM 561 CZ TYR A 41 -11.779 -7.093 -5.566 1.00 0.00 C ATOM 562 OH TYR A 41 -13.108 -7.446 -5.446 1.00 0.00 O ATOM 0 H TYR A 41 -5.254 -5.164 -5.874 1.00 0.00 H new ATOM 0 HA TYR A 41 -7.654 -4.498 -4.496 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -7.570 -5.264 -6.862 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -7.060 -6.849 -6.317 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -9.865 -4.419 -6.216 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -8.700 -8.444 -5.460 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -12.216 -5.047 -5.967 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -11.059 -9.071 -5.196 1.00 0.00 H new ATOM 0 HH TYR A 41 -13.175 -8.402 -5.242 1.00 0.00 H new ATOM 572 N GLN A 42 -7.988 -6.228 -2.815 1.00 0.00 N ATOM 573 CA GLN A 42 -8.202 -7.091 -1.708 1.00 0.00 C ATOM 574 C GLN A 42 -9.690 -7.308 -1.673 1.00 0.00 C ATOM 575 O GLN A 42 -10.422 -6.525 -2.273 1.00 0.00 O ATOM 576 CB GLN A 42 -7.731 -6.399 -0.423 1.00 0.00 C ATOM 577 CG GLN A 42 -7.899 -7.229 0.838 1.00 0.00 C ATOM 578 CD GLN A 42 -7.432 -6.518 2.081 1.00 0.00 C ATOM 579 OE1 GLN A 42 -6.540 -5.692 2.038 1.00 0.00 O ATOM 580 NE2 GLN A 42 -8.011 -6.847 3.197 1.00 0.00 N ATOM 0 H GLN A 42 -8.694 -5.496 -2.896 1.00 0.00 H new ATOM 0 HA GLN A 42 -7.656 -8.031 -1.792 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -6.679 -6.136 -0.532 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -8.282 -5.466 -0.305 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -8.950 -7.496 0.953 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -7.343 -8.160 0.729 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -8.756 -7.543 3.199 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -7.720 -6.409 4.071 1.00 0.00 H new ATOM 589 N PHE A 43 -10.155 -8.342 -1.046 1.00 0.00 N ATOM 590 CA PHE A 43 -11.572 -8.516 -0.962 1.00 0.00 C ATOM 591 C PHE A 43 -12.118 -7.620 0.167 1.00 0.00 C ATOM 592 O PHE A 43 -11.523 -7.567 1.240 1.00 0.00 O ATOM 593 CB PHE A 43 -11.951 -9.992 -0.730 1.00 0.00 C ATOM 594 CG PHE A 43 -13.439 -10.248 -0.766 1.00 0.00 C ATOM 595 CD1 PHE A 43 -14.077 -10.511 -1.966 1.00 0.00 C ATOM 596 CD2 PHE A 43 -14.203 -10.210 0.396 1.00 0.00 C ATOM 597 CE1 PHE A 43 -15.439 -10.728 -2.012 1.00 0.00 C ATOM 598 CE2 PHE A 43 -15.565 -10.427 0.355 1.00 0.00 C ATOM 599 CZ PHE A 43 -16.185 -10.686 -0.851 1.00 0.00 C ATOM 0 H PHE A 43 -9.592 -9.063 -0.595 1.00 0.00 H new ATOM 0 HA PHE A 43 -12.022 -8.223 -1.911 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -11.467 -10.606 -1.489 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -11.559 -10.311 0.236 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -13.501 -10.547 -2.879 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -13.724 -10.008 1.343 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -15.922 -10.931 -2.957 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -16.145 -10.394 1.265 1.00 0.00 H new ATOM 0 HZ PHE A 43 -17.251 -10.855 -0.886 1.00 0.00 H new ATOM 609 N PRO A 44 -13.193 -6.843 -0.066 1.00 0.00 N ATOM 610 CA PRO A 44 -13.851 -6.695 -1.360 1.00 0.00 C ATOM 611 C PRO A 44 -13.523 -5.343 -2.015 1.00 0.00 C ATOM 612 O PRO A 44 -14.191 -4.916 -2.950 1.00 0.00 O ATOM 613 CB PRO A 44 -15.322 -6.712 -0.947 1.00 0.00 C ATOM 614 CG PRO A 44 -15.350 -6.058 0.411 1.00 0.00 C ATOM 615 CD PRO A 44 -13.933 -6.103 0.964 1.00 0.00 C ATOM 0 HA PRO A 44 -13.555 -7.454 -2.084 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -15.939 -6.167 -1.661 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -15.709 -7.730 -0.903 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -15.700 -5.029 0.335 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -16.039 -6.581 1.075 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -13.526 -5.102 1.111 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -13.893 -6.608 1.929 1.00 0.00 H new ATOM 623 N SER A 45 -12.514 -4.675 -1.519 1.00 0.00 N ATOM 624 CA SER A 45 -12.159 -3.382 -2.027 1.00 0.00 C ATOM 625 C SER A 45 -10.645 -3.234 -2.142 1.00 0.00 C ATOM 626 O SER A 45 -9.888 -3.843 -1.370 1.00 0.00 O ATOM 627 CB SER A 45 -12.731 -2.303 -1.108 1.00 0.00 C ATOM 628 OG SER A 45 -14.138 -2.481 -0.941 1.00 0.00 O ATOM 0 H SER A 45 -11.922 -5.011 -0.759 1.00 0.00 H new ATOM 0 HA SER A 45 -12.580 -3.270 -3.026 1.00 0.00 H new ATOM 0 HB2 SER A 45 -12.236 -2.344 -0.138 1.00 0.00 H new ATOM 0 HB3 SER A 45 -12.531 -1.317 -1.527 1.00 0.00 H new ATOM 0 HG SER A 45 -14.488 -1.783 -0.349 1.00 0.00 H new ATOM 634 N VAL A 46 -10.226 -2.464 -3.125 1.00 0.00 N ATOM 635 CA VAL A 46 -8.832 -2.126 -3.340 1.00 0.00 C ATOM 636 C VAL A 46 -8.317 -1.366 -2.124 1.00 0.00 C ATOM 637 O VAL A 46 -8.890 -0.356 -1.748 1.00 0.00 O ATOM 638 CB VAL A 46 -8.680 -1.232 -4.606 1.00 0.00 C ATOM 639 CG1 VAL A 46 -7.241 -0.839 -4.829 1.00 0.00 C ATOM 640 CG2 VAL A 46 -9.214 -1.940 -5.834 1.00 0.00 C ATOM 0 H VAL A 46 -10.856 -2.047 -3.810 1.00 0.00 H new ATOM 0 HA VAL A 46 -8.259 -3.042 -3.485 1.00 0.00 H new ATOM 0 HB VAL A 46 -9.264 -0.327 -4.437 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -7.168 -0.215 -5.720 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -6.878 -0.282 -3.965 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -6.636 -1.735 -4.963 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -9.097 -1.296 -6.705 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -8.660 -2.866 -5.990 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -10.270 -2.169 -5.692 1.00 0.00 H new ATOM 650 N LYS A 47 -7.251 -1.835 -1.536 1.00 0.00 N ATOM 651 CA LYS A 47 -6.719 -1.239 -0.332 1.00 0.00 C ATOM 652 C LYS A 47 -5.258 -0.853 -0.580 1.00 0.00 C ATOM 653 O LYS A 47 -4.667 -1.268 -1.577 1.00 0.00 O ATOM 654 CB LYS A 47 -6.855 -2.240 0.841 1.00 0.00 C ATOM 655 CG LYS A 47 -6.559 -1.676 2.232 1.00 0.00 C ATOM 656 CD LYS A 47 -6.732 -2.745 3.298 1.00 0.00 C ATOM 657 CE LYS A 47 -6.525 -2.199 4.701 1.00 0.00 C ATOM 658 NZ LYS A 47 -6.684 -3.248 5.738 1.00 0.00 N ATOM 0 H LYS A 47 -6.724 -2.640 -1.874 1.00 0.00 H new ATOM 0 HA LYS A 47 -7.274 -0.339 -0.067 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -7.870 -2.638 0.839 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -6.183 -3.079 0.659 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -5.541 -1.288 2.262 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -7.226 -0.839 2.439 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -7.731 -3.173 3.221 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.024 -3.554 3.117 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -5.529 -1.763 4.777 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.239 -1.396 4.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -6.534 -2.831 6.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -7.643 -3.647 5.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -5.986 -4.002 5.578 1.00 0.00 H new ATOM 672 N CYS A 48 -4.708 -0.040 0.276 1.00 0.00 N ATOM 673 CA CYS A 48 -3.337 0.402 0.148 1.00 0.00 C ATOM 674 C CYS A 48 -2.401 -0.662 0.694 1.00 0.00 C ATOM 675 O CYS A 48 -2.581 -1.147 1.825 1.00 0.00 O ATOM 676 CB CYS A 48 -3.148 1.732 0.895 1.00 0.00 C ATOM 677 SG CYS A 48 -1.452 2.408 0.928 1.00 0.00 S ATOM 0 H CYS A 48 -5.195 0.340 1.088 1.00 0.00 H new ATOM 0 HA CYS A 48 -3.102 0.561 -0.904 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.804 2.475 0.441 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.483 1.597 1.924 1.00 0.00 H new ATOM 682 N PHE A 49 -1.467 -1.069 -0.115 1.00 0.00 N ATOM 683 CA PHE A 49 -0.470 -2.017 0.283 1.00 0.00 C ATOM 684 C PHE A 49 0.887 -1.409 0.103 1.00 0.00 C ATOM 685 O PHE A 49 1.296 -1.077 -1.016 1.00 0.00 O ATOM 686 CB PHE A 49 -0.569 -3.333 -0.490 1.00 0.00 C ATOM 687 CG PHE A 49 -1.724 -4.226 -0.098 1.00 0.00 C ATOM 688 CD1 PHE A 49 -3.024 -3.917 -0.448 1.00 0.00 C ATOM 689 CD2 PHE A 49 -1.494 -5.385 0.621 1.00 0.00 C ATOM 690 CE1 PHE A 49 -4.065 -4.743 -0.092 1.00 0.00 C ATOM 691 CE2 PHE A 49 -2.529 -6.212 0.980 1.00 0.00 C ATOM 692 CZ PHE A 49 -3.815 -5.892 0.622 1.00 0.00 C ATOM 0 H PHE A 49 -1.376 -0.748 -1.079 1.00 0.00 H new ATOM 0 HA PHE A 49 -0.639 -2.258 1.333 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -0.651 -3.106 -1.553 1.00 0.00 H new ATOM 0 HB3 PHE A 49 0.360 -3.887 -0.353 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -3.226 -3.016 -1.008 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -0.484 -5.643 0.904 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -5.077 -4.490 -0.373 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -2.332 -7.112 1.543 1.00 0.00 H new ATOM 0 HZ PHE A 49 -4.631 -6.542 0.901 1.00 0.00 H new ATOM 702 N CYS A 50 1.562 -1.248 1.186 1.00 0.00 N ATOM 703 CA CYS A 50 2.853 -0.659 1.209 1.00 0.00 C ATOM 704 C CYS A 50 3.885 -1.707 0.823 1.00 0.00 C ATOM 705 O CYS A 50 4.042 -2.723 1.491 1.00 0.00 O ATOM 706 CB CYS A 50 3.097 -0.058 2.590 1.00 0.00 C ATOM 707 SG CYS A 50 1.764 1.104 3.081 1.00 0.00 S ATOM 0 H CYS A 50 1.222 -1.530 2.105 1.00 0.00 H new ATOM 0 HA CYS A 50 2.934 0.151 0.484 1.00 0.00 H new ATOM 0 HB2 CYS A 50 3.169 -0.859 3.326 1.00 0.00 H new ATOM 0 HB3 CYS A 50 4.053 0.465 2.594 1.00 0.00 H new ATOM 712 N LYS A 51 4.544 -1.479 -0.280 1.00 0.00 N ATOM 713 CA LYS A 51 5.470 -2.434 -0.841 1.00 0.00 C ATOM 714 C LYS A 51 6.844 -2.309 -0.212 1.00 0.00 C ATOM 715 O LYS A 51 7.539 -1.305 -0.406 1.00 0.00 O ATOM 716 CB LYS A 51 5.555 -2.260 -2.361 1.00 0.00 C ATOM 717 CG LYS A 51 4.243 -2.536 -3.103 1.00 0.00 C ATOM 718 CD LYS A 51 4.411 -2.346 -4.605 1.00 0.00 C ATOM 719 CE LYS A 51 3.121 -2.622 -5.383 1.00 0.00 C ATOM 720 NZ LYS A 51 2.695 -4.037 -5.331 1.00 0.00 N ATOM 0 H LYS A 51 4.455 -0.619 -0.822 1.00 0.00 H new ATOM 0 HA LYS A 51 5.097 -3.434 -0.621 1.00 0.00 H new ATOM 0 HB2 LYS A 51 5.875 -1.242 -2.581 1.00 0.00 H new ATOM 0 HB3 LYS A 51 6.325 -2.927 -2.749 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.913 -3.554 -2.897 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.465 -1.868 -2.734 1.00 0.00 H new ATOM 0 HD2 LYS A 51 4.739 -1.326 -4.804 1.00 0.00 H new ATOM 0 HD3 LYS A 51 5.197 -3.010 -4.965 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.324 -1.995 -4.984 1.00 0.00 H new ATOM 0 HE3 LYS A 51 3.264 -2.331 -6.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 1.887 -4.180 -5.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 3.483 -4.648 -5.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 2.414 -4.280 -4.359 1.00 0.00 H new ATOM 734 N ARG A 52 7.216 -3.299 0.569 1.00 0.00 N ATOM 735 CA ARG A 52 8.535 -3.315 1.181 1.00 0.00 C ATOM 736 C ARG A 52 9.456 -4.192 0.390 1.00 0.00 C ATOM 737 O ARG A 52 9.008 -5.117 -0.291 1.00 0.00 O ATOM 738 CB ARG A 52 8.533 -3.839 2.624 1.00 0.00 C ATOM 739 CG ARG A 52 8.038 -5.268 2.765 1.00 0.00 C ATOM 740 CD ARG A 52 8.557 -5.916 4.034 1.00 0.00 C ATOM 741 NE ARG A 52 10.010 -6.194 3.960 1.00 0.00 N ATOM 742 CZ ARG A 52 10.732 -6.778 4.928 1.00 0.00 C ATOM 743 NH1 ARG A 52 10.177 -7.041 6.107 1.00 0.00 N ATOM 744 NH2 ARG A 52 12.009 -7.074 4.716 1.00 0.00 N ATOM 0 H ARG A 52 6.630 -4.102 0.797 1.00 0.00 H new ATOM 0 HA ARG A 52 8.868 -2.277 1.191 1.00 0.00 H new ATOM 0 HB2 ARG A 52 9.545 -3.776 3.023 1.00 0.00 H new ATOM 0 HB3 ARG A 52 7.908 -3.188 3.235 1.00 0.00 H new ATOM 0 HG2 ARG A 52 6.948 -5.277 2.771 1.00 0.00 H new ATOM 0 HG3 ARG A 52 8.357 -5.851 1.901 1.00 0.00 H new ATOM 0 HD2 ARG A 52 8.355 -5.263 4.883 1.00 0.00 H new ATOM 0 HD3 ARG A 52 8.018 -6.847 4.213 1.00 0.00 H new ATOM 0 HE ARG A 52 10.499 -5.920 3.108 1.00 0.00 H new ATOM 0 HH11 ARG A 52 9.201 -6.799 6.277 1.00 0.00 H new ATOM 0 HH12 ARG A 52 10.727 -7.485 6.842 1.00 0.00 H new ATOM 0 HH21 ARG A 52 12.440 -6.857 3.817 1.00 0.00 H new ATOM 0 HH22 ARG A 52 12.559 -7.518 5.452 1.00 0.00 H new ATOM 758 N GLN A 53 10.724 -3.928 0.504 1.00 0.00 N ATOM 759 CA GLN A 53 11.726 -4.720 -0.119 1.00 0.00 C ATOM 760 C GLN A 53 11.919 -5.981 0.690 1.00 0.00 C ATOM 761 O GLN A 53 12.128 -5.925 1.914 1.00 0.00 O ATOM 762 CB GLN A 53 13.034 -3.948 -0.197 1.00 0.00 C ATOM 763 CG GLN A 53 12.926 -2.629 -0.932 1.00 0.00 C ATOM 764 CD GLN A 53 14.256 -1.922 -1.089 1.00 0.00 C ATOM 765 OE1 GLN A 53 15.306 -2.552 -1.196 1.00 0.00 O ATOM 766 NE2 GLN A 53 14.230 -0.616 -1.077 1.00 0.00 N ATOM 0 H GLN A 53 11.090 -3.143 1.042 1.00 0.00 H new ATOM 0 HA GLN A 53 11.415 -4.973 -1.133 1.00 0.00 H new ATOM 0 HB2 GLN A 53 13.394 -3.760 0.814 1.00 0.00 H new ATOM 0 HB3 GLN A 53 13.781 -4.568 -0.692 1.00 0.00 H new ATOM 0 HG2 GLN A 53 12.497 -2.804 -1.918 1.00 0.00 H new ATOM 0 HG3 GLN A 53 12.237 -1.977 -0.396 1.00 0.00 H new ATOM 0 HE21 GLN A 53 13.341 -0.124 -0.987 1.00 0.00 H new ATOM 0 HE22 GLN A 53 15.099 -0.088 -1.158 1.00 0.00 H new ATOM 775 N CYS A 54 11.763 -7.087 0.053 1.00 0.00 N ATOM 776 CA CYS A 54 11.992 -8.347 0.672 1.00 0.00 C ATOM 777 C CYS A 54 13.225 -8.973 0.068 1.00 0.00 C ATOM 778 O CYS A 54 14.339 -8.682 0.560 1.00 0.00 O ATOM 779 CB CYS A 54 10.773 -9.247 0.530 1.00 0.00 C ATOM 780 SG CYS A 54 9.291 -8.596 1.380 1.00 0.00 S ATOM 781 OXT CYS A 54 13.124 -9.722 -0.921 1.00 0.00 O ATOM 0 H CYS A 54 11.470 -7.145 -0.922 1.00 0.00 H new ATOM 0 HA CYS A 54 12.159 -8.209 1.740 1.00 0.00 H new ATOM 0 HB2 CYS A 54 10.548 -9.378 -0.528 1.00 0.00 H new ATOM 0 HB3 CYS A 54 11.009 -10.233 0.930 1.00 0.00 H new