USER MOD reduce.3.24.130724 H: found=0, std=0, add=465, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 459 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 47 ASN : amide:sc= 1.21 K(o=1.7,f=-2.2!) USER MOD Set 1.2: A 49 THR OG1 : rot 103:sc= 0.456 USER MOD Set 2.1: A 3 LYS NZ :NH3+ -153:sc= 0.705 (180deg=0.375) USER MOD Set 2.2: A 29 TYR OH : rot 171:sc= 1.24 USER MOD Set 3.1: A 26 ASN : amide:sc= 1.17 K(o=2.7,f=0.52) USER MOD Set 3.2: A 28 ASN : amide:sc= 1.5 K(o=2.7,f=-1.4) USER MOD Set 4.1: A 2 THR OG1 : rot -144:sc= 1.62 USER MOD Set 4.2: A 5 GLN : amide:sc= 0.733 K(o=2.4,f=-4.2!) USER MOD Single : A 1 LEU N :NH3+ 134:sc= -0.262 (180deg=-1.93!) USER MOD Single : A 9 SER OG : rot 102:sc= 1.22 USER MOD Single : A 10 HIS : no HE2:sc= 0.408 K(o=0.41,f=-2.9!) USER MOD Single : A 15 HIS : no HE2:sc= 0.79 K(o=0.79,f=-4.2!) USER MOD Single : A 18 SER OG : rot 93:sc= 1.22 USER MOD Single : A 22 LYS NZ :NH3+ 177:sc= 1.03 (180deg=0.999) USER MOD Single : A 33 GLN : amide:sc= 2.48 K(o=2.5,f=-5.3!) USER MOD Single : A 35 TYR OH : rot 36:sc= 1.23 USER MOD Single : A 37 SER OG : rot -25:sc= 1.37 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 THR OG1 : rot -87:sc= 1.9 USER MOD Single : A 56 SER OG : rot 180:sc= -0.0308 USER MOD Single : A 59 HIS : no HD1:sc= -0.138 K(o=-0.14,f=-0.71) USER MOD Single : A 60 HIS : no HE2:sc= -1.91 K(o=-1.9,f=-4.8!) USER MOD Single : A 61 ASN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 63 SER OG : rot 63:sc= 1.2 USER MOD Single : A 65 SER OG : rot -168:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 15.405 9.880 0.230 1.00 0.00 N ATOM 2 CA LEU A 1 14.136 9.213 -0.040 1.00 0.00 C ATOM 3 C LEU A 1 13.328 9.008 1.256 1.00 0.00 C ATOM 4 O LEU A 1 13.881 9.078 2.355 1.00 0.00 O ATOM 5 CB LEU A 1 14.396 7.913 -0.838 1.00 0.00 C ATOM 6 CG LEU A 1 14.855 6.673 -0.041 1.00 0.00 C ATOM 7 CD1 LEU A 1 15.025 5.482 -0.992 1.00 0.00 C ATOM 8 CD2 LEU A 1 16.185 6.875 0.693 1.00 0.00 C ATOM 0 H1 LEU A 1 16.170 9.389 -0.275 1.00 0.00 H new ATOM 0 H2 LEU A 1 15.354 10.867 -0.094 1.00 0.00 H new ATOM 0 H3 LEU A 1 15.597 9.861 1.252 1.00 0.00 H new ATOM 0 HA LEU A 1 13.506 9.846 -0.666 1.00 0.00 H new ATOM 0 HB2 LEU A 1 13.479 7.653 -1.368 1.00 0.00 H new ATOM 0 HB3 LEU A 1 15.151 8.127 -1.594 1.00 0.00 H new ATOM 0 HG LEU A 1 14.081 6.493 0.705 1.00 0.00 H new ATOM 0 HD11 LEU A 1 15.349 4.608 -0.427 1.00 0.00 H new ATOM 0 HD12 LEU A 1 14.074 5.267 -1.479 1.00 0.00 H new ATOM 0 HD13 LEU A 1 15.773 5.723 -1.747 1.00 0.00 H new ATOM 0 HD21 LEU A 1 16.445 5.964 1.231 1.00 0.00 H new ATOM 0 HD22 LEU A 1 16.968 7.106 -0.029 1.00 0.00 H new ATOM 0 HD23 LEU A 1 16.089 7.699 1.400 1.00 0.00 H new ATOM 20 N THR A 2 12.016 8.778 1.139 1.00 0.00 N ATOM 21 CA THR A 2 11.092 8.714 2.280 1.00 0.00 C ATOM 22 C THR A 2 11.042 7.337 2.953 1.00 0.00 C ATOM 23 O THR A 2 11.519 6.341 2.412 1.00 0.00 O ATOM 24 CB THR A 2 9.659 9.087 1.859 1.00 0.00 C ATOM 25 OG1 THR A 2 9.134 8.076 1.027 1.00 0.00 O ATOM 26 CG2 THR A 2 9.571 10.455 1.177 1.00 0.00 C ATOM 0 H THR A 2 11.559 8.629 0.239 1.00 0.00 H new ATOM 0 HA THR A 2 11.485 9.433 2.998 1.00 0.00 H new ATOM 0 HB THR A 2 9.061 9.165 2.767 1.00 0.00 H new ATOM 0 HG1 THR A 2 8.561 8.480 0.342 1.00 0.00 H new ATOM 0 HG21 THR A 2 8.536 10.660 0.904 1.00 0.00 H new ATOM 0 HG22 THR A 2 9.925 11.226 1.861 1.00 0.00 H new ATOM 0 HG23 THR A 2 10.189 10.454 0.279 1.00 0.00 H new ATOM 34 N LYS A 3 10.363 7.255 4.109 1.00 0.00 N ATOM 35 CA LYS A 3 10.011 6.000 4.794 1.00 0.00 C ATOM 36 C LYS A 3 9.263 5.029 3.869 1.00 0.00 C ATOM 37 O LYS A 3 9.574 3.839 3.849 1.00 0.00 O ATOM 38 CB LYS A 3 9.184 6.350 6.042 1.00 0.00 C ATOM 39 CG LYS A 3 8.866 5.139 6.935 1.00 0.00 C ATOM 40 CD LYS A 3 7.992 5.587 8.117 1.00 0.00 C ATOM 41 CE LYS A 3 7.614 4.439 9.057 1.00 0.00 C ATOM 42 NZ LYS A 3 6.683 3.488 8.422 1.00 0.00 N ATOM 0 H LYS A 3 10.035 8.083 4.607 1.00 0.00 H new ATOM 0 HA LYS A 3 10.922 5.481 5.091 1.00 0.00 H new ATOM 0 HB2 LYS A 3 9.726 7.091 6.630 1.00 0.00 H new ATOM 0 HB3 LYS A 3 8.249 6.814 5.728 1.00 0.00 H new ATOM 0 HG2 LYS A 3 8.349 4.373 6.357 1.00 0.00 H new ATOM 0 HG3 LYS A 3 9.790 4.692 7.302 1.00 0.00 H new ATOM 0 HD2 LYS A 3 8.523 6.352 8.684 1.00 0.00 H new ATOM 0 HD3 LYS A 3 7.082 6.048 7.733 1.00 0.00 H new ATOM 0 HE2 LYS A 3 8.516 3.911 9.366 1.00 0.00 H new ATOM 0 HE3 LYS A 3 7.158 4.845 9.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.109 3.023 9.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.059 3.999 7.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 7.224 2.771 7.898 1.00 0.00 H new ATOM 56 N CYS A 4 8.327 5.544 3.062 1.00 0.00 N ATOM 57 CA CYS A 4 7.665 4.777 2.011 1.00 0.00 C ATOM 58 C CYS A 4 8.691 4.247 1.001 1.00 0.00 C ATOM 59 O CYS A 4 8.795 3.038 0.811 1.00 0.00 O ATOM 60 CB CYS A 4 6.584 5.635 1.334 1.00 0.00 C ATOM 61 SG CYS A 4 5.577 4.723 0.137 1.00 0.00 S ATOM 0 H CYS A 4 8.009 6.511 3.124 1.00 0.00 H new ATOM 0 HA CYS A 4 7.174 3.911 2.455 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.932 6.054 2.100 1.00 0.00 H new ATOM 0 HB3 CYS A 4 7.062 6.474 0.829 1.00 0.00 H new ATOM 66 N GLN A 5 9.468 5.141 0.378 1.00 0.00 N ATOM 67 CA GLN A 5 10.435 4.781 -0.662 1.00 0.00 C ATOM 68 C GLN A 5 11.514 3.809 -0.156 1.00 0.00 C ATOM 69 O GLN A 5 11.907 2.911 -0.899 1.00 0.00 O ATOM 70 CB GLN A 5 11.061 6.059 -1.227 1.00 0.00 C ATOM 71 CG GLN A 5 10.060 6.902 -2.034 1.00 0.00 C ATOM 72 CD GLN A 5 10.650 8.255 -2.415 1.00 0.00 C ATOM 73 OE1 GLN A 5 11.184 8.977 -1.587 1.00 0.00 O ATOM 74 NE2 GLN A 5 10.558 8.662 -3.666 1.00 0.00 N ATOM 0 H GLN A 5 9.442 6.140 0.583 1.00 0.00 H new ATOM 0 HA GLN A 5 9.903 4.252 -1.453 1.00 0.00 H new ATOM 0 HB2 GLN A 5 11.457 6.658 -0.407 1.00 0.00 H new ATOM 0 HB3 GLN A 5 11.905 5.795 -1.865 1.00 0.00 H new ATOM 0 HG2 GLN A 5 9.772 6.362 -2.936 1.00 0.00 H new ATOM 0 HG3 GLN A 5 9.153 7.051 -1.448 1.00 0.00 H new ATOM 0 HE21 GLN A 5 10.114 8.066 -4.365 1.00 0.00 H new ATOM 0 HE22 GLN A 5 10.931 9.572 -3.935 1.00 0.00 H new ATOM 83 N GLU A 6 11.949 3.937 1.105 1.00 0.00 N ATOM 84 CA GLU A 6 12.801 2.968 1.797 1.00 0.00 C ATOM 85 C GLU A 6 12.116 1.609 1.873 1.00 0.00 C ATOM 86 O GLU A 6 12.664 0.633 1.382 1.00 0.00 O ATOM 87 CB GLU A 6 13.105 3.435 3.228 1.00 0.00 C ATOM 88 CG GLU A 6 14.157 4.546 3.343 1.00 0.00 C ATOM 89 CD GLU A 6 15.589 4.024 3.172 1.00 0.00 C ATOM 90 OE1 GLU A 6 15.907 3.560 2.054 1.00 0.00 O ATOM 91 OE2 GLU A 6 16.353 4.123 4.157 1.00 0.00 O ATOM 0 H GLU A 6 11.710 4.741 1.685 1.00 0.00 H new ATOM 0 HA GLU A 6 13.729 2.886 1.230 1.00 0.00 H new ATOM 0 HB2 GLU A 6 12.179 3.785 3.683 1.00 0.00 H new ATOM 0 HB3 GLU A 6 13.441 2.577 3.810 1.00 0.00 H new ATOM 0 HG2 GLU A 6 13.960 5.307 2.588 1.00 0.00 H new ATOM 0 HG3 GLU A 6 14.064 5.029 4.316 1.00 0.00 H new ATOM 98 N GLU A 7 10.915 1.535 2.457 1.00 0.00 N ATOM 99 CA GLU A 7 10.183 0.273 2.604 1.00 0.00 C ATOM 100 C GLU A 7 9.943 -0.409 1.252 1.00 0.00 C ATOM 101 O GLU A 7 10.164 -1.612 1.134 1.00 0.00 O ATOM 102 CB GLU A 7 8.857 0.518 3.332 1.00 0.00 C ATOM 103 CG GLU A 7 9.071 0.814 4.824 1.00 0.00 C ATOM 104 CD GLU A 7 7.821 1.347 5.532 1.00 0.00 C ATOM 105 OE1 GLU A 7 6.876 1.810 4.848 1.00 0.00 O ATOM 106 OE2 GLU A 7 7.828 1.309 6.781 1.00 0.00 O ATOM 0 H GLU A 7 10.425 2.344 2.839 1.00 0.00 H new ATOM 0 HA GLU A 7 10.797 -0.403 3.199 1.00 0.00 H new ATOM 0 HB2 GLU A 7 8.336 1.355 2.867 1.00 0.00 H new ATOM 0 HB3 GLU A 7 8.216 -0.357 3.223 1.00 0.00 H new ATOM 0 HG2 GLU A 7 9.399 -0.098 5.323 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.875 1.542 4.929 1.00 0.00 H new ATOM 113 N VAL A 8 9.571 0.354 0.218 1.00 0.00 N ATOM 114 CA VAL A 8 9.424 -0.147 -1.160 1.00 0.00 C ATOM 115 C VAL A 8 10.759 -0.655 -1.730 1.00 0.00 C ATOM 116 O VAL A 8 10.786 -1.616 -2.500 1.00 0.00 O ATOM 117 CB VAL A 8 8.805 0.935 -2.068 1.00 0.00 C ATOM 118 CG1 VAL A 8 8.663 0.497 -3.533 1.00 0.00 C ATOM 119 CG2 VAL A 8 7.378 1.265 -1.616 1.00 0.00 C ATOM 0 H VAL A 8 9.361 1.348 0.312 1.00 0.00 H new ATOM 0 HA VAL A 8 8.745 -0.999 -1.131 1.00 0.00 H new ATOM 0 HB VAL A 8 9.487 1.781 -1.991 1.00 0.00 H new ATOM 0 HG11 VAL A 8 8.221 1.307 -4.114 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.646 0.255 -3.937 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.021 -0.382 -3.589 1.00 0.00 H new ATOM 0 HG21 VAL A 8 6.958 2.030 -2.268 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.763 0.366 -1.667 1.00 0.00 H new ATOM 0 HG23 VAL A 8 7.397 1.633 -0.590 1.00 0.00 H new ATOM 129 N SER A 9 11.867 -0.033 -1.319 1.00 0.00 N ATOM 130 CA SER A 9 13.253 -0.413 -1.633 1.00 0.00 C ATOM 131 C SER A 9 13.853 -1.460 -0.675 1.00 0.00 C ATOM 132 O SER A 9 15.055 -1.722 -0.740 1.00 0.00 O ATOM 133 CB SER A 9 14.164 0.827 -1.636 1.00 0.00 C ATOM 134 OG SER A 9 13.623 1.868 -2.424 1.00 0.00 O ATOM 0 H SER A 9 11.822 0.795 -0.725 1.00 0.00 H new ATOM 0 HA SER A 9 13.206 -0.869 -2.622 1.00 0.00 H new ATOM 0 HB2 SER A 9 14.304 1.179 -0.614 1.00 0.00 H new ATOM 0 HB3 SER A 9 15.148 0.555 -2.017 1.00 0.00 H new ATOM 0 HG SER A 9 13.215 2.541 -1.841 1.00 0.00 H new ATOM 140 N HIS A 10 13.069 -2.034 0.246 1.00 0.00 N ATOM 141 CA HIS A 10 13.521 -3.040 1.221 1.00 0.00 C ATOM 142 C HIS A 10 12.642 -4.296 1.183 1.00 0.00 C ATOM 143 O HIS A 10 13.155 -5.408 1.291 1.00 0.00 O ATOM 144 CB HIS A 10 13.565 -2.436 2.636 1.00 0.00 C ATOM 145 CG HIS A 10 14.521 -1.279 2.827 1.00 0.00 C ATOM 146 ND1 HIS A 10 15.464 -0.821 1.930 1.00 0.00 N ATOM 147 CD2 HIS A 10 14.545 -0.441 3.909 1.00 0.00 C ATOM 148 CE1 HIS A 10 16.028 0.280 2.460 1.00 0.00 C ATOM 149 NE2 HIS A 10 15.507 0.544 3.668 1.00 0.00 N ATOM 0 H HIS A 10 12.079 -1.808 0.338 1.00 0.00 H new ATOM 0 HA HIS A 10 14.531 -3.344 0.946 1.00 0.00 H new ATOM 0 HB2 HIS A 10 12.562 -2.101 2.899 1.00 0.00 H new ATOM 0 HB3 HIS A 10 13.833 -3.224 3.339 1.00 0.00 H new ATOM 0 HD1 HIS A 10 15.692 -1.241 1.029 1.00 0.00 H new ATOM 0 HD2 HIS A 10 13.930 -0.526 4.792 1.00 0.00 H new ATOM 0 HE1 HIS A 10 16.794 0.870 1.979 1.00 0.00 H new ATOM 157 N ILE A 11 11.331 -4.123 0.994 1.00 0.00 N ATOM 158 CA ILE A 11 10.364 -5.177 0.701 1.00 0.00 C ATOM 159 C ILE A 11 10.276 -5.246 -0.832 1.00 0.00 C ATOM 160 O ILE A 11 9.745 -4.307 -1.427 1.00 0.00 O ATOM 161 CB ILE A 11 8.982 -4.855 1.322 1.00 0.00 C ATOM 162 CG1 ILE A 11 9.062 -4.663 2.855 1.00 0.00 C ATOM 163 CG2 ILE A 11 7.998 -5.989 0.971 1.00 0.00 C ATOM 164 CD1 ILE A 11 7.785 -4.068 3.465 1.00 0.00 C ATOM 0 H ILE A 11 10.898 -3.201 1.044 1.00 0.00 H new ATOM 0 HA ILE A 11 10.674 -6.131 1.128 1.00 0.00 H new ATOM 0 HB ILE A 11 8.630 -3.912 0.905 1.00 0.00 H new ATOM 0 HG12 ILE A 11 9.265 -5.626 3.324 1.00 0.00 H new ATOM 0 HG13 ILE A 11 9.904 -4.012 3.088 1.00 0.00 H new ATOM 0 HG21 ILE A 11 7.022 -5.771 1.404 1.00 0.00 H new ATOM 0 HG22 ILE A 11 7.905 -6.068 -0.112 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.371 -6.931 1.372 1.00 0.00 H new ATOM 0 HD11 ILE A 11 7.912 -3.961 4.542 1.00 0.00 H new ATOM 0 HD12 ILE A 11 7.592 -3.090 3.024 1.00 0.00 H new ATOM 0 HD13 ILE A 11 6.943 -4.730 3.263 1.00 0.00 H new ATOM 176 N PRO A 12 10.816 -6.281 -1.503 1.00 0.00 N ATOM 177 CA PRO A 12 10.742 -6.399 -2.957 1.00 0.00 C ATOM 178 C PRO A 12 9.344 -6.839 -3.421 1.00 0.00 C ATOM 179 O PRO A 12 8.524 -7.293 -2.625 1.00 0.00 O ATOM 180 CB PRO A 12 11.807 -7.446 -3.307 1.00 0.00 C ATOM 181 CG PRO A 12 11.773 -8.381 -2.099 1.00 0.00 C ATOM 182 CD PRO A 12 11.515 -7.425 -0.934 1.00 0.00 C ATOM 0 HA PRO A 12 10.918 -5.446 -3.456 1.00 0.00 H new ATOM 0 HB2 PRO A 12 11.569 -7.971 -4.232 1.00 0.00 H new ATOM 0 HB3 PRO A 12 12.790 -6.994 -3.441 1.00 0.00 H new ATOM 0 HG2 PRO A 12 10.986 -9.129 -2.189 1.00 0.00 H new ATOM 0 HG3 PRO A 12 12.713 -8.920 -1.979 1.00 0.00 H new ATOM 0 HD2 PRO A 12 10.915 -7.905 -0.161 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.450 -7.118 -0.466 1.00 0.00 H new ATOM 190 N ALA A 13 9.104 -6.805 -4.738 1.00 0.00 N ATOM 191 CA ALA A 13 7.877 -7.314 -5.361 1.00 0.00 C ATOM 192 C ALA A 13 7.597 -8.803 -5.057 1.00 0.00 C ATOM 193 O ALA A 13 6.450 -9.243 -5.097 1.00 0.00 O ATOM 194 CB ALA A 13 7.964 -7.068 -6.871 1.00 0.00 C ATOM 0 H ALA A 13 9.767 -6.417 -5.410 1.00 0.00 H new ATOM 0 HA ALA A 13 7.034 -6.774 -4.930 1.00 0.00 H new ATOM 0 HB1 ALA A 13 7.060 -7.440 -7.353 1.00 0.00 H new ATOM 0 HB2 ALA A 13 8.063 -5.999 -7.060 1.00 0.00 H new ATOM 0 HB3 ALA A 13 8.831 -7.590 -7.275 1.00 0.00 H new ATOM 200 N VAL A 14 8.628 -9.574 -4.689 1.00 0.00 N ATOM 201 CA VAL A 14 8.520 -10.936 -4.163 1.00 0.00 C ATOM 202 C VAL A 14 8.264 -10.845 -2.652 1.00 0.00 C ATOM 203 O VAL A 14 9.162 -11.058 -1.840 1.00 0.00 O ATOM 204 CB VAL A 14 9.767 -11.780 -4.521 1.00 0.00 C ATOM 205 CG1 VAL A 14 9.593 -13.248 -4.098 1.00 0.00 C ATOM 206 CG2 VAL A 14 10.029 -11.775 -6.037 1.00 0.00 C ATOM 0 H VAL A 14 9.594 -9.253 -4.753 1.00 0.00 H new ATOM 0 HA VAL A 14 7.682 -11.458 -4.626 1.00 0.00 H new ATOM 0 HB VAL A 14 10.602 -11.327 -3.987 1.00 0.00 H new ATOM 0 HG11 VAL A 14 10.487 -13.812 -4.364 1.00 0.00 H new ATOM 0 HG12 VAL A 14 9.439 -13.300 -3.020 1.00 0.00 H new ATOM 0 HG13 VAL A 14 8.730 -13.674 -4.609 1.00 0.00 H new ATOM 0 HG21 VAL A 14 10.911 -12.377 -6.256 1.00 0.00 H new ATOM 0 HG22 VAL A 14 9.167 -12.193 -6.557 1.00 0.00 H new ATOM 0 HG23 VAL A 14 10.195 -10.752 -6.374 1.00 0.00 H new ATOM 216 N HIS A 15 7.021 -10.522 -2.285 1.00 0.00 N ATOM 217 CA HIS A 15 6.559 -10.399 -0.893 1.00 0.00 C ATOM 218 C HIS A 15 5.504 -11.471 -0.516 1.00 0.00 C ATOM 219 O HIS A 15 4.363 -11.140 -0.177 1.00 0.00 O ATOM 220 CB HIS A 15 6.130 -8.944 -0.619 1.00 0.00 C ATOM 221 CG HIS A 15 4.987 -8.419 -1.456 1.00 0.00 C ATOM 222 ND1 HIS A 15 3.659 -8.415 -1.101 1.00 0.00 N ATOM 223 CD2 HIS A 15 5.091 -7.755 -2.647 1.00 0.00 C ATOM 224 CE1 HIS A 15 2.983 -7.759 -2.057 1.00 0.00 C ATOM 225 NE2 HIS A 15 3.810 -7.343 -3.025 1.00 0.00 N ATOM 0 H HIS A 15 6.285 -10.333 -2.965 1.00 0.00 H new ATOM 0 HA HIS A 15 7.387 -10.616 -0.219 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.852 -8.860 0.432 1.00 0.00 H new ATOM 0 HB3 HIS A 15 6.994 -8.297 -0.773 1.00 0.00 H new ATOM 0 HD1 HIS A 15 3.259 -8.835 -0.262 1.00 0.00 H new ATOM 0 HD2 HIS A 15 6.003 -7.580 -3.199 1.00 0.00 H new ATOM 0 HE1 HIS A 15 1.916 -7.589 -2.047 1.00 0.00 H new ATOM 233 N PRO A 16 5.859 -12.775 -0.536 1.00 0.00 N ATOM 234 CA PRO A 16 4.912 -13.864 -0.296 1.00 0.00 C ATOM 235 C PRO A 16 4.328 -13.802 1.120 1.00 0.00 C ATOM 236 O PRO A 16 5.019 -13.470 2.090 1.00 0.00 O ATOM 237 CB PRO A 16 5.692 -15.158 -0.545 1.00 0.00 C ATOM 238 CG PRO A 16 7.136 -14.764 -0.245 1.00 0.00 C ATOM 239 CD PRO A 16 7.195 -13.319 -0.735 1.00 0.00 C ATOM 0 HA PRO A 16 4.050 -13.797 -0.960 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.352 -15.964 0.106 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.575 -15.506 -1.571 1.00 0.00 H new ATOM 0 HG2 PRO A 16 7.365 -14.841 0.818 1.00 0.00 H new ATOM 0 HG3 PRO A 16 7.848 -15.400 -0.771 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.937 -12.747 -0.177 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.482 -13.274 -1.785 1.00 0.00 H new ATOM 247 N GLY A 17 3.018 -14.057 1.219 1.00 0.00 N ATOM 248 CA GLY A 17 2.215 -13.945 2.439 1.00 0.00 C ATOM 249 C GLY A 17 2.279 -12.572 3.116 1.00 0.00 C ATOM 250 O GLY A 17 1.767 -12.427 4.226 1.00 0.00 O ATOM 0 H GLY A 17 2.467 -14.360 0.416 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.176 -14.169 2.197 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.548 -14.702 3.149 1.00 0.00 H new ATOM 254 N SER A 18 2.850 -11.555 2.455 1.00 0.00 N ATOM 255 CA SER A 18 3.221 -10.278 3.062 1.00 0.00 C ATOM 256 C SER A 18 2.642 -9.066 2.323 1.00 0.00 C ATOM 257 O SER A 18 2.264 -9.142 1.150 1.00 0.00 O ATOM 258 CB SER A 18 4.756 -10.201 3.094 1.00 0.00 C ATOM 259 OG SER A 18 5.335 -11.362 3.669 1.00 0.00 O ATOM 0 H SER A 18 3.070 -11.603 1.460 1.00 0.00 H new ATOM 0 HA SER A 18 2.800 -10.240 4.067 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.134 -10.072 2.080 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.063 -9.323 3.663 1.00 0.00 H new ATOM 0 HG SER A 18 5.552 -12.004 2.961 1.00 0.00 H new ATOM 265 N PHE A 19 2.604 -7.925 3.017 1.00 0.00 N ATOM 266 CA PHE A 19 2.291 -6.606 2.462 1.00 0.00 C ATOM 267 C PHE A 19 3.536 -5.954 1.834 1.00 0.00 C ATOM 268 O PHE A 19 4.662 -6.258 2.226 1.00 0.00 O ATOM 269 CB PHE A 19 1.742 -5.736 3.609 1.00 0.00 C ATOM 270 CG PHE A 19 1.584 -4.257 3.292 1.00 0.00 C ATOM 271 CD1 PHE A 19 0.606 -3.828 2.379 1.00 0.00 C ATOM 272 CD2 PHE A 19 2.449 -3.310 3.875 1.00 0.00 C ATOM 273 CE1 PHE A 19 0.489 -2.469 2.049 1.00 0.00 C ATOM 274 CE2 PHE A 19 2.323 -1.945 3.556 1.00 0.00 C ATOM 275 CZ PHE A 19 1.341 -1.523 2.644 1.00 0.00 C ATOM 0 H PHE A 19 2.798 -7.894 4.018 1.00 0.00 H new ATOM 0 HA PHE A 19 1.551 -6.703 1.668 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.771 -6.131 3.909 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.406 -5.837 4.468 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.060 -4.549 1.928 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.211 -3.633 4.569 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.257 -2.150 1.337 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.982 -1.221 4.013 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.241 -0.475 2.401 1.00 0.00 H new ATOM 285 N ARG A 20 3.316 -5.012 0.907 1.00 0.00 N ATOM 286 CA ARG A 20 4.322 -4.106 0.345 1.00 0.00 C ATOM 287 C ARG A 20 3.656 -2.738 0.112 1.00 0.00 C ATOM 288 O ARG A 20 2.578 -2.709 -0.485 1.00 0.00 O ATOM 289 CB ARG A 20 4.875 -4.685 -0.966 1.00 0.00 C ATOM 290 CG ARG A 20 6.045 -3.857 -1.519 1.00 0.00 C ATOM 291 CD ARG A 20 6.518 -4.390 -2.873 1.00 0.00 C ATOM 292 NE ARG A 20 7.794 -3.766 -3.254 1.00 0.00 N ATOM 293 CZ ARG A 20 8.197 -3.351 -4.443 1.00 0.00 C ATOM 294 NH1 ARG A 20 7.438 -3.469 -5.505 1.00 0.00 N ATOM 295 NH2 ARG A 20 9.382 -2.803 -4.566 1.00 0.00 N ATOM 0 H ARG A 20 2.389 -4.855 0.512 1.00 0.00 H new ATOM 0 HA ARG A 20 5.160 -3.989 1.031 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.205 -5.710 -0.798 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.078 -4.725 -1.708 1.00 0.00 H new ATOM 0 HG2 ARG A 20 5.738 -2.816 -1.623 1.00 0.00 H new ATOM 0 HG3 ARG A 20 6.873 -3.876 -0.810 1.00 0.00 H new ATOM 0 HD2 ARG A 20 6.636 -5.472 -2.823 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.765 -4.186 -3.634 1.00 0.00 H new ATOM 0 HE ARG A 20 8.462 -3.635 -2.494 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.512 -3.889 -5.426 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.773 -3.141 -6.411 1.00 0.00 H new ATOM 0 HH21 ARG A 20 9.984 -2.700 -3.749 1.00 0.00 H new ATOM 0 HH22 ARG A 20 9.702 -2.480 -5.479 1.00 0.00 H new ATOM 309 N PRO A 21 4.239 -1.617 0.574 1.00 0.00 N ATOM 310 CA PRO A 21 3.700 -0.290 0.293 1.00 0.00 C ATOM 311 C PRO A 21 3.912 0.141 -1.169 1.00 0.00 C ATOM 312 O PRO A 21 4.562 -0.549 -1.952 1.00 0.00 O ATOM 313 CB PRO A 21 4.385 0.642 1.300 1.00 0.00 C ATOM 314 CG PRO A 21 5.713 -0.046 1.604 1.00 0.00 C ATOM 315 CD PRO A 21 5.419 -1.533 1.423 1.00 0.00 C ATOM 0 HA PRO A 21 2.616 -0.266 0.408 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.538 1.637 0.881 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.785 0.765 2.201 1.00 0.00 H new ATOM 0 HG2 PRO A 21 6.499 0.289 0.927 1.00 0.00 H new ATOM 0 HG3 PRO A 21 6.051 0.172 2.617 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.265 -2.043 0.964 1.00 0.00 H new ATOM 0 HD3 PRO A 21 5.241 -2.014 2.385 1.00 0.00 H new ATOM 323 N LYS A 22 3.355 1.303 -1.530 1.00 0.00 N ATOM 324 CA LYS A 22 3.543 2.000 -2.812 1.00 0.00 C ATOM 325 C LYS A 22 3.582 3.514 -2.566 1.00 0.00 C ATOM 326 O LYS A 22 2.881 3.994 -1.673 1.00 0.00 O ATOM 327 CB LYS A 22 2.410 1.670 -3.811 1.00 0.00 C ATOM 328 CG LYS A 22 2.140 0.184 -4.109 1.00 0.00 C ATOM 329 CD LYS A 22 1.075 -0.444 -3.191 1.00 0.00 C ATOM 330 CE LYS A 22 0.792 -1.898 -3.584 1.00 0.00 C ATOM 331 NZ LYS A 22 1.940 -2.775 -3.286 1.00 0.00 N ATOM 0 H LYS A 22 2.728 1.810 -0.905 1.00 0.00 H new ATOM 0 HA LYS A 22 4.484 1.662 -3.246 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.488 2.111 -3.432 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.637 2.167 -4.754 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.820 0.082 -5.146 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.071 -0.374 -4.006 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.414 -0.404 -2.156 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.154 0.137 -3.248 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -0.088 -2.255 -3.049 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.561 -1.949 -4.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.695 -3.759 -3.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.759 -2.480 -3.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.177 -2.706 -2.276 1.00 0.00 H new ATOM 345 N CYS A 23 4.319 4.278 -3.378 1.00 0.00 N ATOM 346 CA CYS A 23 4.524 5.724 -3.198 1.00 0.00 C ATOM 347 C CYS A 23 4.365 6.483 -4.517 1.00 0.00 C ATOM 348 O CYS A 23 4.499 5.905 -5.595 1.00 0.00 O ATOM 349 CB CYS A 23 5.935 5.995 -2.630 1.00 0.00 C ATOM 350 SG CYS A 23 6.676 4.722 -1.573 1.00 0.00 S ATOM 0 H CYS A 23 4.801 3.904 -4.196 1.00 0.00 H new ATOM 0 HA CYS A 23 3.765 6.076 -2.499 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.608 6.167 -3.470 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.894 6.923 -2.060 1.00 0.00 H new ATOM 355 N ASP A 24 4.095 7.787 -4.424 1.00 0.00 N ATOM 356 CA ASP A 24 3.939 8.678 -5.569 1.00 0.00 C ATOM 357 C ASP A 24 5.206 9.500 -5.886 1.00 0.00 C ATOM 358 O ASP A 24 6.251 9.324 -5.264 1.00 0.00 O ATOM 359 CB ASP A 24 2.662 9.526 -5.401 1.00 0.00 C ATOM 360 CG ASP A 24 2.692 10.551 -4.268 1.00 0.00 C ATOM 361 OD1 ASP A 24 3.801 10.887 -3.792 1.00 0.00 O ATOM 362 OD2 ASP A 24 1.576 10.975 -3.891 1.00 0.00 O ATOM 0 H ASP A 24 3.977 8.261 -3.528 1.00 0.00 H new ATOM 0 HA ASP A 24 3.810 8.066 -6.462 1.00 0.00 H new ATOM 0 HB2 ASP A 24 2.471 10.051 -6.337 1.00 0.00 H new ATOM 0 HB3 ASP A 24 1.820 8.853 -5.236 1.00 0.00 H new ATOM 367 N GLU A 25 5.111 10.419 -6.857 1.00 0.00 N ATOM 368 CA GLU A 25 6.206 11.300 -7.290 1.00 0.00 C ATOM 369 C GLU A 25 6.786 12.193 -6.181 1.00 0.00 C ATOM 370 O GLU A 25 7.938 12.604 -6.285 1.00 0.00 O ATOM 371 CB GLU A 25 5.781 12.149 -8.508 1.00 0.00 C ATOM 372 CG GLU A 25 4.804 13.311 -8.235 1.00 0.00 C ATOM 373 CD GLU A 25 3.402 12.837 -7.854 1.00 0.00 C ATOM 374 OE1 GLU A 25 2.592 12.644 -8.785 1.00 0.00 O ATOM 375 OE2 GLU A 25 3.175 12.600 -6.647 1.00 0.00 O ATOM 0 H GLU A 25 4.248 10.575 -7.377 1.00 0.00 H new ATOM 0 HA GLU A 25 7.016 10.630 -7.576 1.00 0.00 H new ATOM 0 HB2 GLU A 25 6.680 12.561 -8.966 1.00 0.00 H new ATOM 0 HB3 GLU A 25 5.324 11.486 -9.242 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.202 13.932 -7.432 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.740 13.940 -9.123 1.00 0.00 H new ATOM 382 N ASN A 26 6.026 12.457 -5.111 1.00 0.00 N ATOM 383 CA ASN A 26 6.514 13.199 -3.943 1.00 0.00 C ATOM 384 C ASN A 26 7.256 12.281 -2.950 1.00 0.00 C ATOM 385 O ASN A 26 7.810 12.761 -1.963 1.00 0.00 O ATOM 386 CB ASN A 26 5.346 13.872 -3.195 1.00 0.00 C ATOM 387 CG ASN A 26 4.238 14.431 -4.076 1.00 0.00 C ATOM 388 OD1 ASN A 26 4.463 15.178 -5.016 1.00 0.00 O ATOM 389 ND2 ASN A 26 3.005 14.077 -3.779 1.00 0.00 N ATOM 0 H ASN A 26 5.053 12.161 -5.031 1.00 0.00 H new ATOM 0 HA ASN A 26 7.205 13.953 -4.321 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.910 13.145 -2.510 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.746 14.683 -2.587 1.00 0.00 H new ATOM 0 HD21 ASN A 26 2.226 14.427 -4.336 1.00 0.00 H new ATOM 0 HD22 ASN A 26 2.829 13.453 -2.992 1.00 0.00 H new ATOM 396 N GLY A 27 7.210 10.959 -3.164 1.00 0.00 N ATOM 397 CA GLY A 27 7.685 9.949 -2.229 1.00 0.00 C ATOM 398 C GLY A 27 6.739 9.680 -1.056 1.00 0.00 C ATOM 399 O GLY A 27 7.102 8.890 -0.183 1.00 0.00 O ATOM 0 H GLY A 27 6.828 10.558 -4.021 1.00 0.00 H new ATOM 0 HA2 GLY A 27 7.847 9.017 -2.771 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.652 10.261 -1.836 1.00 0.00 H new ATOM 403 N ASN A 28 5.546 10.290 -1.002 1.00 0.00 N ATOM 404 CA ASN A 28 4.559 9.964 0.029 1.00 0.00 C ATOM 405 C ASN A 28 3.845 8.662 -0.346 1.00 0.00 C ATOM 406 O ASN A 28 3.838 8.281 -1.521 1.00 0.00 O ATOM 407 CB ASN A 28 3.602 11.149 0.281 1.00 0.00 C ATOM 408 CG ASN A 28 2.631 11.483 -0.843 1.00 0.00 C ATOM 409 OD1 ASN A 28 2.750 12.514 -1.488 1.00 0.00 O ATOM 410 ND2 ASN A 28 1.625 10.676 -1.113 1.00 0.00 N ATOM 0 H ASN A 28 5.245 11.009 -1.660 1.00 0.00 H new ATOM 0 HA ASN A 28 5.059 9.794 0.983 1.00 0.00 H new ATOM 0 HB2 ASN A 28 3.024 10.937 1.180 1.00 0.00 H new ATOM 0 HB3 ASN A 28 4.202 12.035 0.489 1.00 0.00 H new ATOM 0 HD21 ASN A 28 0.962 10.916 -1.850 1.00 0.00 H new ATOM 0 HD22 ASN A 28 1.509 9.811 -0.585 1.00 0.00 H new ATOM 417 N TYR A 29 3.217 8.002 0.633 1.00 0.00 N ATOM 418 CA TYR A 29 2.451 6.782 0.378 1.00 0.00 C ATOM 419 C TYR A 29 1.334 7.097 -0.623 1.00 0.00 C ATOM 420 O TYR A 29 0.657 8.123 -0.493 1.00 0.00 O ATOM 421 CB TYR A 29 1.899 6.194 1.684 1.00 0.00 C ATOM 422 CG TYR A 29 2.958 5.655 2.636 1.00 0.00 C ATOM 423 CD1 TYR A 29 3.603 6.518 3.543 1.00 0.00 C ATOM 424 CD2 TYR A 29 3.295 4.286 2.623 1.00 0.00 C ATOM 425 CE1 TYR A 29 4.567 6.022 4.439 1.00 0.00 C ATOM 426 CE2 TYR A 29 4.274 3.784 3.506 1.00 0.00 C ATOM 427 CZ TYR A 29 4.908 4.654 4.420 1.00 0.00 C ATOM 428 OH TYR A 29 5.867 4.197 5.267 1.00 0.00 O ATOM 0 H TYR A 29 3.226 8.295 1.610 1.00 0.00 H new ATOM 0 HA TYR A 29 3.104 6.023 -0.052 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.325 6.964 2.199 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.206 5.389 1.440 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.355 7.569 3.551 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.801 3.618 1.933 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.046 6.689 5.141 1.00 0.00 H new ATOM 0 HE2 TYR A 29 4.538 2.737 3.483 1.00 0.00 H new ATOM 0 HH TYR A 29 5.889 3.218 5.239 1.00 0.00 H new ATOM 438 N LEU A 30 1.194 6.257 -1.655 1.00 0.00 N ATOM 439 CA LEU A 30 0.154 6.411 -2.671 1.00 0.00 C ATOM 440 C LEU A 30 -1.232 6.307 -1.993 1.00 0.00 C ATOM 441 O LEU A 30 -1.381 5.468 -1.104 1.00 0.00 O ATOM 442 CB LEU A 30 0.310 5.337 -3.772 1.00 0.00 C ATOM 443 CG LEU A 30 0.897 5.868 -5.092 1.00 0.00 C ATOM 444 CD1 LEU A 30 1.325 4.704 -5.986 1.00 0.00 C ATOM 445 CD2 LEU A 30 -0.086 6.736 -5.881 1.00 0.00 C ATOM 0 H LEU A 30 1.801 5.451 -1.807 1.00 0.00 H new ATOM 0 HA LEU A 30 0.249 7.388 -3.145 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.951 4.539 -3.397 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.666 4.894 -3.973 1.00 0.00 H new ATOM 0 HG LEU A 30 1.750 6.487 -4.814 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.738 5.093 -6.917 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.081 4.110 -5.473 1.00 0.00 H new ATOM 0 HD13 LEU A 30 0.461 4.078 -6.207 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.388 7.079 -6.801 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.972 6.151 -6.126 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.375 7.597 -5.279 1.00 0.00 H new ATOM 457 N PRO A 31 -2.259 7.084 -2.408 1.00 0.00 N ATOM 458 CA PRO A 31 -3.589 7.082 -1.789 1.00 0.00 C ATOM 459 C PRO A 31 -4.245 5.708 -1.593 1.00 0.00 C ATOM 460 O PRO A 31 -5.009 5.552 -0.646 1.00 0.00 O ATOM 461 CB PRO A 31 -4.452 7.978 -2.682 1.00 0.00 C ATOM 462 CG PRO A 31 -3.440 9.002 -3.183 1.00 0.00 C ATOM 463 CD PRO A 31 -2.198 8.142 -3.406 1.00 0.00 C ATOM 0 HA PRO A 31 -3.491 7.442 -0.765 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -4.907 7.420 -3.501 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -5.264 8.446 -2.126 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -3.771 9.486 -4.102 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -3.263 9.791 -2.453 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -2.186 7.727 -4.414 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -1.289 8.733 -3.294 1.00 0.00 H new ATOM 471 N LEU A 32 -3.927 4.722 -2.444 1.00 0.00 N ATOM 472 CA LEU A 32 -4.274 3.305 -2.304 1.00 0.00 C ATOM 473 C LEU A 32 -3.022 2.506 -1.905 1.00 0.00 C ATOM 474 O LEU A 32 -1.941 2.752 -2.442 1.00 0.00 O ATOM 475 CB LEU A 32 -4.817 2.805 -3.661 1.00 0.00 C ATOM 476 CG LEU A 32 -5.374 1.365 -3.642 1.00 0.00 C ATOM 477 CD1 LEU A 32 -6.767 1.295 -3.032 1.00 0.00 C ATOM 478 CD2 LEU A 32 -5.470 0.804 -5.060 1.00 0.00 C ATOM 0 H LEU A 32 -3.392 4.904 -3.293 1.00 0.00 H new ATOM 0 HA LEU A 32 -5.031 3.171 -1.531 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.605 3.481 -3.993 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.018 2.861 -4.400 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.681 0.782 -3.036 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -7.117 0.263 -3.041 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.733 1.658 -2.005 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -7.450 1.914 -3.613 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -5.865 -0.211 -5.024 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -6.135 1.431 -5.655 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.479 0.792 -5.514 1.00 0.00 H new ATOM 490 N GLN A 33 -3.173 1.515 -1.019 1.00 0.00 N ATOM 491 CA GLN A 33 -2.154 0.511 -0.686 1.00 0.00 C ATOM 492 C GLN A 33 -2.792 -0.886 -0.730 1.00 0.00 C ATOM 493 O GLN A 33 -3.984 -1.028 -0.454 1.00 0.00 O ATOM 494 CB GLN A 33 -1.571 0.770 0.713 1.00 0.00 C ATOM 495 CG GLN A 33 -0.886 2.128 0.899 1.00 0.00 C ATOM 496 CD GLN A 33 0.420 2.310 0.136 1.00 0.00 C ATOM 497 OE1 GLN A 33 1.491 1.925 0.582 1.00 0.00 O ATOM 498 NE2 GLN A 33 0.400 2.943 -1.013 1.00 0.00 N ATOM 0 H GLN A 33 -4.038 1.385 -0.495 1.00 0.00 H new ATOM 0 HA GLN A 33 -1.344 0.575 -1.412 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -2.375 0.684 1.444 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -0.850 -0.016 0.939 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.579 2.911 0.591 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -0.690 2.275 1.961 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -0.485 3.271 -1.399 1.00 0.00 H new ATOM 0 HE22 GLN A 33 1.270 3.107 -1.520 1.00 0.00 H new ATOM 507 N CYS A 34 -2.000 -1.917 -1.054 1.00 0.00 N ATOM 508 CA CYS A 34 -2.504 -3.279 -1.234 1.00 0.00 C ATOM 509 C CYS A 34 -1.572 -4.344 -0.645 1.00 0.00 C ATOM 510 O CYS A 34 -0.368 -4.358 -0.898 1.00 0.00 O ATOM 511 CB CYS A 34 -2.747 -3.555 -2.724 1.00 0.00 C ATOM 512 SG CYS A 34 -3.923 -2.466 -3.573 1.00 0.00 S ATOM 0 H CYS A 34 -0.994 -1.827 -1.198 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.444 -3.345 -0.685 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.790 -3.492 -3.242 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.099 -4.582 -2.827 1.00 0.00 H new ATOM 517 N TYR A 35 -2.155 -5.300 0.080 1.00 0.00 N ATOM 518 CA TYR A 35 -1.499 -6.517 0.554 1.00 0.00 C ATOM 519 C TYR A 35 -1.565 -7.539 -0.589 1.00 0.00 C ATOM 520 O TYR A 35 -2.337 -8.500 -0.578 1.00 0.00 O ATOM 521 CB TYR A 35 -2.150 -6.923 1.887 1.00 0.00 C ATOM 522 CG TYR A 35 -1.466 -7.949 2.783 1.00 0.00 C ATOM 523 CD1 TYR A 35 -0.822 -9.093 2.272 1.00 0.00 C ATOM 524 CD2 TYR A 35 -1.532 -7.766 4.181 1.00 0.00 C ATOM 525 CE1 TYR A 35 -0.280 -10.054 3.144 1.00 0.00 C ATOM 526 CE2 TYR A 35 -0.951 -8.702 5.056 1.00 0.00 C ATOM 527 CZ TYR A 35 -0.322 -9.855 4.540 1.00 0.00 C ATOM 528 OH TYR A 35 0.243 -10.750 5.395 1.00 0.00 O ATOM 0 H TYR A 35 -3.133 -5.245 0.363 1.00 0.00 H new ATOM 0 HA TYR A 35 -0.440 -6.405 0.788 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -2.281 -6.014 2.475 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -3.146 -7.303 1.660 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.744 -9.233 1.204 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -2.034 -6.898 4.583 1.00 0.00 H new ATOM 0 HE1 TYR A 35 0.171 -10.950 2.743 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -0.986 -8.538 6.123 1.00 0.00 H new ATOM 0 HH TYR A 35 1.061 -11.113 4.995 1.00 0.00 H new ATOM 538 N GLY A 36 -0.744 -7.274 -1.615 1.00 0.00 N ATOM 539 CA GLY A 36 -0.754 -7.953 -2.913 1.00 0.00 C ATOM 540 C GLY A 36 -0.784 -9.480 -2.836 1.00 0.00 C ATOM 541 O GLY A 36 -1.530 -10.094 -3.592 1.00 0.00 O ATOM 0 H GLY A 36 -0.027 -6.551 -1.558 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -1.622 -7.614 -3.478 1.00 0.00 H new ATOM 0 HA3 GLY A 36 0.130 -7.648 -3.474 1.00 0.00 H new ATOM 545 N SER A 37 -0.051 -10.096 -1.893 1.00 0.00 N ATOM 546 CA SER A 37 -0.027 -11.556 -1.741 1.00 0.00 C ATOM 547 C SER A 37 -1.368 -12.194 -1.335 1.00 0.00 C ATOM 548 O SER A 37 -1.449 -13.423 -1.367 1.00 0.00 O ATOM 549 CB SER A 37 1.067 -11.994 -0.766 1.00 0.00 C ATOM 550 OG SER A 37 1.141 -13.410 -0.787 1.00 0.00 O ATOM 0 H SER A 37 0.535 -9.599 -1.222 1.00 0.00 H new ATOM 0 HA SER A 37 0.189 -11.925 -2.744 1.00 0.00 H new ATOM 0 HB2 SER A 37 2.025 -11.559 -1.050 1.00 0.00 H new ATOM 0 HB3 SER A 37 0.843 -11.640 0.240 1.00 0.00 H new ATOM 0 HG SER A 37 0.278 -13.778 -1.071 1.00 0.00 H new ATOM 556 N ILE A 38 -2.392 -11.414 -0.959 1.00 0.00 N ATOM 557 CA ILE A 38 -3.771 -11.864 -0.765 1.00 0.00 C ATOM 558 C ILE A 38 -4.768 -11.072 -1.637 1.00 0.00 C ATOM 559 O ILE A 38 -5.958 -11.384 -1.643 1.00 0.00 O ATOM 560 CB ILE A 38 -4.150 -11.818 0.729 1.00 0.00 C ATOM 561 CG1 ILE A 38 -4.071 -10.400 1.332 1.00 0.00 C ATOM 562 CG2 ILE A 38 -3.306 -12.826 1.530 1.00 0.00 C ATOM 563 CD1 ILE A 38 -4.684 -10.274 2.731 1.00 0.00 C ATOM 0 H ILE A 38 -2.275 -10.417 -0.776 1.00 0.00 H new ATOM 0 HA ILE A 38 -3.833 -12.901 -1.096 1.00 0.00 H new ATOM 0 HB ILE A 38 -5.198 -12.109 0.801 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -3.026 -10.095 1.377 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -4.577 -9.705 0.662 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -3.586 -12.780 2.582 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -3.484 -13.832 1.150 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -2.249 -12.580 1.425 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -4.586 -9.246 3.080 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -5.739 -10.545 2.692 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -4.163 -10.941 3.418 1.00 0.00 H new ATOM 575 N GLY A 39 -4.304 -10.052 -2.372 1.00 0.00 N ATOM 576 CA GLY A 39 -5.091 -9.222 -3.287 1.00 0.00 C ATOM 577 C GLY A 39 -5.992 -8.173 -2.621 1.00 0.00 C ATOM 578 O GLY A 39 -6.804 -7.568 -3.316 1.00 0.00 O ATOM 0 H GLY A 39 -3.324 -9.772 -2.341 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.407 -8.710 -3.964 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.714 -9.876 -3.897 1.00 0.00 H new ATOM 582 N TYR A 40 -5.890 -7.964 -1.303 1.00 0.00 N ATOM 583 CA TYR A 40 -6.691 -6.966 -0.579 1.00 0.00 C ATOM 584 C TYR A 40 -6.049 -5.575 -0.668 1.00 0.00 C ATOM 585 O TYR A 40 -4.822 -5.459 -0.710 1.00 0.00 O ATOM 586 CB TYR A 40 -6.828 -7.361 0.902 1.00 0.00 C ATOM 587 CG TYR A 40 -7.954 -8.334 1.205 1.00 0.00 C ATOM 588 CD1 TYR A 40 -7.850 -9.689 0.841 1.00 0.00 C ATOM 589 CD2 TYR A 40 -9.108 -7.879 1.875 1.00 0.00 C ATOM 590 CE1 TYR A 40 -8.887 -10.588 1.152 1.00 0.00 C ATOM 591 CE2 TYR A 40 -10.153 -8.769 2.175 1.00 0.00 C ATOM 592 CZ TYR A 40 -10.044 -10.129 1.818 1.00 0.00 C ATOM 593 OH TYR A 40 -11.053 -10.989 2.121 1.00 0.00 O ATOM 0 H TYR A 40 -5.247 -8.484 -0.705 1.00 0.00 H new ATOM 0 HA TYR A 40 -7.677 -6.933 -1.043 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -5.888 -7.802 1.233 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -6.981 -6.457 1.491 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -6.971 -10.040 0.321 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -9.189 -6.840 2.159 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -8.798 -11.630 0.881 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -11.039 -8.412 2.679 1.00 0.00 H new ATOM 0 HH TYR A 40 -11.770 -10.503 2.580 1.00 0.00 H new ATOM 603 N CYS A 41 -6.871 -4.520 -0.607 1.00 0.00 N ATOM 604 CA CYS A 41 -6.421 -3.127 -0.578 1.00 0.00 C ATOM 605 C CYS A 41 -7.189 -2.280 0.440 1.00 0.00 C ATOM 606 O CYS A 41 -8.254 -2.665 0.921 1.00 0.00 O ATOM 607 CB CYS A 41 -6.549 -2.485 -1.969 1.00 0.00 C ATOM 608 SG CYS A 41 -5.753 -3.347 -3.352 1.00 0.00 S ATOM 0 H CYS A 41 -7.886 -4.615 -0.576 1.00 0.00 H new ATOM 0 HA CYS A 41 -5.375 -3.150 -0.274 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.610 -2.384 -2.199 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.137 -1.477 -1.916 1.00 0.00 H new ATOM 613 N TRP A 42 -6.639 -1.103 0.736 1.00 0.00 N ATOM 614 CA TRP A 42 -7.259 -0.019 1.499 1.00 0.00 C ATOM 615 C TRP A 42 -6.714 1.317 0.989 1.00 0.00 C ATOM 616 O TRP A 42 -5.675 1.366 0.320 1.00 0.00 O ATOM 617 CB TRP A 42 -6.969 -0.179 2.996 1.00 0.00 C ATOM 618 CG TRP A 42 -5.528 -0.314 3.352 1.00 0.00 C ATOM 619 CD1 TRP A 42 -4.691 0.693 3.687 1.00 0.00 C ATOM 620 CD2 TRP A 42 -4.736 -1.535 3.371 1.00 0.00 C ATOM 621 NE1 TRP A 42 -3.431 0.171 3.923 1.00 0.00 N ATOM 622 CE2 TRP A 42 -3.399 -1.192 3.715 1.00 0.00 C ATOM 623 CE3 TRP A 42 -5.015 -2.895 3.114 1.00 0.00 C ATOM 624 CZ2 TRP A 42 -2.379 -2.148 3.788 1.00 0.00 C ATOM 625 CZ3 TRP A 42 -4.002 -3.868 3.192 1.00 0.00 C ATOM 626 CH2 TRP A 42 -2.688 -3.497 3.527 1.00 0.00 C ATOM 0 H TRP A 42 -5.694 -0.866 0.432 1.00 0.00 H new ATOM 0 HA TRP A 42 -8.340 -0.050 1.363 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -7.378 0.683 3.523 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -7.501 -1.058 3.361 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -4.962 1.736 3.759 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.626 0.726 4.215 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -6.020 -3.192 2.854 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -1.371 -1.856 4.041 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -4.235 -4.904 2.994 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -1.914 -4.248 3.584 1.00 0.00 H new ATOM 637 N CYS A 43 -7.378 2.415 1.345 1.00 0.00 N ATOM 638 CA CYS A 43 -6.829 3.747 1.118 1.00 0.00 C ATOM 639 C CYS A 43 -5.972 4.142 2.323 1.00 0.00 C ATOM 640 O CYS A 43 -6.256 3.727 3.449 1.00 0.00 O ATOM 641 CB CYS A 43 -7.938 4.776 0.876 1.00 0.00 C ATOM 642 SG CYS A 43 -9.026 4.439 -0.527 1.00 0.00 S ATOM 0 H CYS A 43 -8.295 2.407 1.791 1.00 0.00 H new ATOM 0 HA CYS A 43 -6.211 3.728 0.220 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -8.548 4.845 1.777 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.477 5.752 0.728 1.00 0.00 H new ATOM 647 N VAL A 44 -4.964 4.990 2.112 1.00 0.00 N ATOM 648 CA VAL A 44 -4.168 5.589 3.189 1.00 0.00 C ATOM 649 C VAL A 44 -4.040 7.094 2.994 1.00 0.00 C ATOM 650 O VAL A 44 -3.997 7.582 1.863 1.00 0.00 O ATOM 651 CB VAL A 44 -2.743 5.003 3.301 1.00 0.00 C ATOM 652 CG1 VAL A 44 -2.746 3.500 3.587 1.00 0.00 C ATOM 653 CG2 VAL A 44 -1.868 5.276 2.074 1.00 0.00 C ATOM 0 H VAL A 44 -4.673 5.284 1.180 1.00 0.00 H new ATOM 0 HA VAL A 44 -4.707 5.356 4.107 1.00 0.00 H new ATOM 0 HB VAL A 44 -2.306 5.528 4.150 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.719 3.141 3.656 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -3.261 3.310 4.529 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -3.260 2.977 2.781 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.883 4.835 2.224 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.332 4.836 1.191 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -1.766 6.352 1.932 1.00 0.00 H new ATOM 663 N PHE A 45 -3.931 7.837 4.094 1.00 0.00 N ATOM 664 CA PHE A 45 -3.520 9.237 4.058 1.00 0.00 C ATOM 665 C PHE A 45 -2.013 9.276 3.701 1.00 0.00 C ATOM 666 O PHE A 45 -1.325 8.269 3.899 1.00 0.00 O ATOM 667 CB PHE A 45 -3.847 9.890 5.408 1.00 0.00 C ATOM 668 CG PHE A 45 -5.339 9.937 5.699 1.00 0.00 C ATOM 669 CD1 PHE A 45 -6.178 10.772 4.934 1.00 0.00 C ATOM 670 CD2 PHE A 45 -5.902 9.133 6.711 1.00 0.00 C ATOM 671 CE1 PHE A 45 -7.562 10.808 5.183 1.00 0.00 C ATOM 672 CE2 PHE A 45 -7.284 9.175 6.966 1.00 0.00 C ATOM 673 CZ PHE A 45 -8.115 10.016 6.205 1.00 0.00 C ATOM 0 H PHE A 45 -4.125 7.486 5.032 1.00 0.00 H new ATOM 0 HA PHE A 45 -4.057 9.808 3.301 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -3.344 9.339 6.203 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -3.448 10.904 5.421 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -5.756 11.387 4.153 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -5.268 8.481 7.294 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -8.201 11.445 4.589 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -7.708 8.561 7.747 1.00 0.00 H new ATOM 0 HZ PHE A 45 -9.176 10.054 6.405 1.00 0.00 H new ATOM 683 N PRO A 46 -1.457 10.393 3.189 1.00 0.00 N ATOM 684 CA PRO A 46 -0.101 10.441 2.620 1.00 0.00 C ATOM 685 C PRO A 46 1.052 9.902 3.488 1.00 0.00 C ATOM 686 O PRO A 46 2.091 9.527 2.946 1.00 0.00 O ATOM 687 CB PRO A 46 0.128 11.912 2.260 1.00 0.00 C ATOM 688 CG PRO A 46 -1.278 12.406 1.932 1.00 0.00 C ATOM 689 CD PRO A 46 -2.143 11.656 2.943 1.00 0.00 C ATOM 0 HA PRO A 46 -0.073 9.756 1.773 1.00 0.00 H new ATOM 0 HB2 PRO A 46 0.568 12.467 3.089 1.00 0.00 H new ATOM 0 HB3 PRO A 46 0.802 12.020 1.410 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -1.365 13.486 2.048 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -1.560 12.172 0.905 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -2.253 12.228 3.864 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -3.146 11.487 2.551 1.00 0.00 H new ATOM 697 N ASN A 47 0.884 9.832 4.817 1.00 0.00 N ATOM 698 CA ASN A 47 1.845 9.279 5.765 1.00 0.00 C ATOM 699 C ASN A 47 1.749 7.747 5.956 1.00 0.00 C ATOM 700 O ASN A 47 2.547 7.193 6.708 1.00 0.00 O ATOM 701 CB ASN A 47 1.704 10.018 7.109 1.00 0.00 C ATOM 702 CG ASN A 47 0.541 9.514 7.954 1.00 0.00 C ATOM 703 OD1 ASN A 47 -0.499 9.094 7.456 1.00 0.00 O ATOM 704 ND2 ASN A 47 0.689 9.504 9.265 1.00 0.00 N ATOM 0 H ASN A 47 0.038 10.175 5.273 1.00 0.00 H new ATOM 0 HA ASN A 47 2.837 9.440 5.342 1.00 0.00 H new ATOM 0 HB2 ASN A 47 2.629 9.909 7.675 1.00 0.00 H new ATOM 0 HB3 ASN A 47 1.571 11.083 6.918 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -0.059 9.148 9.860 1.00 0.00 H new ATOM 0 HD22 ASN A 47 1.552 9.852 9.684 1.00 0.00 H new ATOM 711 N GLY A 48 0.777 7.077 5.320 1.00 0.00 N ATOM 712 CA GLY A 48 0.531 5.636 5.425 1.00 0.00 C ATOM 713 C GLY A 48 -0.636 5.248 6.346 1.00 0.00 C ATOM 714 O GLY A 48 -0.927 4.061 6.479 1.00 0.00 O ATOM 0 H GLY A 48 0.118 7.543 4.696 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.336 5.241 4.428 1.00 0.00 H new ATOM 0 HA3 GLY A 48 1.438 5.152 5.787 1.00 0.00 H new ATOM 718 N THR A 49 -1.319 6.216 6.976 1.00 0.00 N ATOM 719 CA THR A 49 -2.444 5.961 7.896 1.00 0.00 C ATOM 720 C THR A 49 -3.668 5.469 7.123 1.00 0.00 C ATOM 721 O THR A 49 -4.234 6.232 6.343 1.00 0.00 O ATOM 722 CB THR A 49 -2.839 7.218 8.692 1.00 0.00 C ATOM 723 OG1 THR A 49 -1.710 7.813 9.280 1.00 0.00 O ATOM 724 CG2 THR A 49 -3.831 6.908 9.814 1.00 0.00 C ATOM 0 H THR A 49 -1.106 7.207 6.862 1.00 0.00 H new ATOM 0 HA THR A 49 -2.107 5.197 8.596 1.00 0.00 H new ATOM 0 HB THR A 49 -3.305 7.892 7.973 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.447 8.601 8.760 1.00 0.00 H new ATOM 0 HG21 THR A 49 -4.078 7.827 10.345 1.00 0.00 H new ATOM 0 HG22 THR A 49 -4.739 6.479 9.389 1.00 0.00 H new ATOM 0 HG23 THR A 49 -3.384 6.196 10.508 1.00 0.00 H new ATOM 732 N GLU A 50 -4.089 4.216 7.332 1.00 0.00 N ATOM 733 CA GLU A 50 -5.287 3.641 6.710 1.00 0.00 C ATOM 734 C GLU A 50 -6.554 4.489 6.925 1.00 0.00 C ATOM 735 O GLU A 50 -6.864 4.904 8.040 1.00 0.00 O ATOM 736 CB GLU A 50 -5.495 2.200 7.213 1.00 0.00 C ATOM 737 CG GLU A 50 -6.729 1.533 6.580 1.00 0.00 C ATOM 738 CD GLU A 50 -6.880 0.057 6.954 1.00 0.00 C ATOM 739 OE1 GLU A 50 -5.913 -0.703 6.732 1.00 0.00 O ATOM 740 OE2 GLU A 50 -7.976 -0.290 7.449 1.00 0.00 O ATOM 0 H GLU A 50 -3.600 3.564 7.946 1.00 0.00 H new ATOM 0 HA GLU A 50 -5.116 3.632 5.634 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.609 1.607 6.987 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -5.605 2.208 8.297 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -7.624 2.072 6.891 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -6.664 1.621 5.495 1.00 0.00 H new ATOM 747 N VAL A 51 -7.320 4.666 5.845 1.00 0.00 N ATOM 748 CA VAL A 51 -8.669 5.234 5.848 1.00 0.00 C ATOM 749 C VAL A 51 -9.625 4.081 6.200 1.00 0.00 C ATOM 750 O VAL A 51 -9.779 3.153 5.390 1.00 0.00 O ATOM 751 CB VAL A 51 -9.032 5.823 4.472 1.00 0.00 C ATOM 752 CG1 VAL A 51 -10.412 6.493 4.510 1.00 0.00 C ATOM 753 CG2 VAL A 51 -8.011 6.859 3.976 1.00 0.00 C ATOM 0 H VAL A 51 -7.005 4.408 4.910 1.00 0.00 H new ATOM 0 HA VAL A 51 -8.739 6.049 6.568 1.00 0.00 H new ATOM 0 HB VAL A 51 -9.033 4.979 3.782 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -10.645 6.901 3.527 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -11.167 5.756 4.786 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -10.405 7.298 5.245 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -8.321 7.238 3.002 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -7.956 7.684 4.686 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -7.031 6.390 3.888 1.00 0.00 H new ATOM 763 N PRO A 52 -10.235 4.076 7.403 1.00 0.00 N ATOM 764 CA PRO A 52 -10.979 2.923 7.900 1.00 0.00 C ATOM 765 C PRO A 52 -12.191 2.599 7.020 1.00 0.00 C ATOM 766 O PRO A 52 -12.716 3.453 6.307 1.00 0.00 O ATOM 767 CB PRO A 52 -11.368 3.269 9.341 1.00 0.00 C ATOM 768 CG PRO A 52 -11.388 4.796 9.349 1.00 0.00 C ATOM 769 CD PRO A 52 -10.267 5.157 8.377 1.00 0.00 C ATOM 0 HA PRO A 52 -10.376 2.016 7.871 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -12.341 2.854 9.605 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -10.648 2.873 10.057 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -12.350 5.189 9.020 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -11.203 5.197 10.346 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -10.459 6.115 7.894 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -9.312 5.247 8.895 1.00 0.00 H new ATOM 777 N ASN A 53 -12.628 1.337 7.082 1.00 0.00 N ATOM 778 CA ASN A 53 -13.682 0.726 6.267 1.00 0.00 C ATOM 779 C ASN A 53 -13.385 0.647 4.754 1.00 0.00 C ATOM 780 O ASN A 53 -14.191 0.066 4.030 1.00 0.00 O ATOM 781 CB ASN A 53 -15.031 1.401 6.564 1.00 0.00 C ATOM 782 CG ASN A 53 -15.334 1.489 8.052 1.00 0.00 C ATOM 783 OD1 ASN A 53 -15.582 0.497 8.716 1.00 0.00 O ATOM 784 ND2 ASN A 53 -15.304 2.679 8.619 1.00 0.00 N ATOM 0 H ASN A 53 -12.229 0.673 7.745 1.00 0.00 H new ATOM 0 HA ASN A 53 -13.726 -0.321 6.567 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -15.031 2.404 6.138 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -15.827 0.845 6.069 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -15.489 2.773 9.618 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -15.096 3.506 8.059 1.00 0.00 H new ATOM 791 N THR A 54 -12.239 1.146 4.257 1.00 0.00 N ATOM 792 CA THR A 54 -11.832 0.917 2.859 1.00 0.00 C ATOM 793 C THR A 54 -11.261 -0.481 2.657 1.00 0.00 C ATOM 794 O THR A 54 -11.304 -0.977 1.538 1.00 0.00 O ATOM 795 CB THR A 54 -10.804 1.937 2.336 1.00 0.00 C ATOM 796 OG1 THR A 54 -9.625 1.955 3.115 1.00 0.00 O ATOM 797 CG2 THR A 54 -11.393 3.348 2.316 1.00 0.00 C ATOM 0 H THR A 54 -11.582 1.707 4.799 1.00 0.00 H new ATOM 0 HA THR A 54 -12.752 1.037 2.287 1.00 0.00 H new ATOM 0 HB THR A 54 -10.552 1.622 1.323 1.00 0.00 H new ATOM 0 HG1 THR A 54 -9.738 2.576 3.865 1.00 0.00 H new ATOM 0 HG21 THR A 54 -10.646 4.049 1.943 1.00 0.00 H new ATOM 0 HG22 THR A 54 -12.267 3.368 1.665 1.00 0.00 H new ATOM 0 HG23 THR A 54 -11.686 3.634 3.326 1.00 0.00 H new ATOM 805 N ARG A 55 -10.756 -1.119 3.726 1.00 0.00 N ATOM 806 CA ARG A 55 -10.072 -2.412 3.713 1.00 0.00 C ATOM 807 C ARG A 55 -10.944 -3.489 3.050 1.00 0.00 C ATOM 808 O ARG A 55 -11.831 -4.055 3.692 1.00 0.00 O ATOM 809 CB ARG A 55 -9.617 -2.766 5.144 1.00 0.00 C ATOM 810 CG ARG A 55 -8.428 -3.743 5.225 1.00 0.00 C ATOM 811 CD ARG A 55 -8.584 -5.076 4.479 1.00 0.00 C ATOM 812 NE ARG A 55 -9.852 -5.750 4.809 1.00 0.00 N ATOM 813 CZ ARG A 55 -10.045 -7.002 5.195 1.00 0.00 C ATOM 814 NH1 ARG A 55 -9.050 -7.838 5.374 1.00 0.00 N ATOM 815 NH2 ARG A 55 -11.267 -7.434 5.395 1.00 0.00 N ATOM 0 H ARG A 55 -10.819 -0.724 4.664 1.00 0.00 H new ATOM 0 HA ARG A 55 -9.173 -2.355 3.100 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -9.348 -1.845 5.662 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -10.461 -3.199 5.681 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -7.544 -3.237 4.838 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -8.236 -3.961 6.276 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -8.538 -4.897 3.405 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -7.750 -5.731 4.730 1.00 0.00 H new ATOM 0 HE ARG A 55 -10.692 -5.177 4.730 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -8.091 -7.530 5.215 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -9.236 -8.796 5.672 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -12.059 -6.807 5.253 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -11.425 -8.397 5.692 1.00 0.00 H new ATOM 829 N SER A 56 -10.677 -3.780 1.774 1.00 0.00 N ATOM 830 CA SER A 56 -11.532 -4.590 0.907 1.00 0.00 C ATOM 831 C SER A 56 -10.747 -5.538 -0.013 1.00 0.00 C ATOM 832 O SER A 56 -9.525 -5.459 -0.132 1.00 0.00 O ATOM 833 CB SER A 56 -12.421 -3.634 0.098 1.00 0.00 C ATOM 834 OG SER A 56 -13.422 -4.356 -0.595 1.00 0.00 O ATOM 0 H SER A 56 -9.835 -3.448 1.304 1.00 0.00 H new ATOM 0 HA SER A 56 -12.138 -5.246 1.532 1.00 0.00 H new ATOM 0 HB2 SER A 56 -12.884 -2.907 0.765 1.00 0.00 H new ATOM 0 HB3 SER A 56 -11.812 -3.073 -0.611 1.00 0.00 H new ATOM 0 HG SER A 56 -13.981 -3.733 -1.104 1.00 0.00 H new ATOM 840 N ARG A 57 -11.496 -6.421 -0.685 1.00 0.00 N ATOM 841 CA ARG A 57 -11.091 -7.543 -1.549 1.00 0.00 C ATOM 842 C ARG A 57 -10.292 -7.151 -2.804 1.00 0.00 C ATOM 843 O ARG A 57 -9.807 -8.029 -3.516 1.00 0.00 O ATOM 844 CB ARG A 57 -12.369 -8.335 -1.917 1.00 0.00 C ATOM 845 CG ARG A 57 -12.455 -9.715 -1.234 1.00 0.00 C ATOM 846 CD ARG A 57 -11.849 -10.849 -2.076 1.00 0.00 C ATOM 847 NE ARG A 57 -10.515 -10.500 -2.568 1.00 0.00 N ATOM 848 CZ ARG A 57 -9.342 -11.048 -2.333 1.00 0.00 C ATOM 849 NH1 ARG A 57 -9.184 -12.218 -1.763 1.00 0.00 N ATOM 850 NH2 ARG A 57 -8.278 -10.376 -2.683 1.00 0.00 N ATOM 0 H ARG A 57 -12.513 -6.362 -0.632 1.00 0.00 H new ATOM 0 HA ARG A 57 -10.387 -8.154 -0.984 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -13.244 -7.746 -1.641 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -12.404 -8.470 -2.998 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -11.941 -9.670 -0.274 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -13.500 -9.945 -1.026 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -11.790 -11.757 -1.476 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -12.504 -11.066 -2.920 1.00 0.00 H new ATOM 0 HE ARG A 57 -10.491 -9.698 -3.198 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -9.999 -12.759 -1.474 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -8.246 -12.588 -1.609 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -8.375 -9.460 -3.122 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -7.351 -10.767 -2.518 1.00 0.00 H new ATOM 864 N GLY A 58 -10.151 -5.858 -3.078 1.00 0.00 N ATOM 865 CA GLY A 58 -9.404 -5.321 -4.210 1.00 0.00 C ATOM 866 C GLY A 58 -9.325 -3.794 -4.202 1.00 0.00 C ATOM 867 O GLY A 58 -9.794 -3.143 -3.268 1.00 0.00 O ATOM 0 H GLY A 58 -10.568 -5.130 -2.498 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -8.394 -5.732 -4.200 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -9.873 -5.650 -5.137 1.00 0.00 H new ATOM 871 N HIS A 59 -8.706 -3.250 -5.256 1.00 0.00 N ATOM 872 CA HIS A 59 -8.440 -1.825 -5.479 1.00 0.00 C ATOM 873 C HIS A 59 -9.705 -0.948 -5.426 1.00 0.00 C ATOM 874 O HIS A 59 -10.814 -1.417 -5.679 1.00 0.00 O ATOM 875 CB HIS A 59 -7.760 -1.659 -6.852 1.00 0.00 C ATOM 876 CG HIS A 59 -6.624 -2.618 -7.129 1.00 0.00 C ATOM 877 ND1 HIS A 59 -6.736 -3.828 -7.780 1.00 0.00 N ATOM 878 CD2 HIS A 59 -5.302 -2.442 -6.817 1.00 0.00 C ATOM 879 CE1 HIS A 59 -5.508 -4.373 -7.830 1.00 0.00 C ATOM 880 NE2 HIS A 59 -4.606 -3.566 -7.259 1.00 0.00 N ATOM 0 H HIS A 59 -8.357 -3.827 -6.021 1.00 0.00 H new ATOM 0 HA HIS A 59 -7.794 -1.486 -4.669 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -8.514 -1.780 -7.630 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -7.381 -0.640 -6.931 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -4.875 -1.585 -6.317 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -5.280 -5.332 -8.271 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -3.605 -3.739 -7.166 1.00 0.00 H new ATOM 888 N HIS A 60 -9.525 0.352 -5.160 1.00 0.00 N ATOM 889 CA HIS A 60 -10.609 1.340 -5.141 1.00 0.00 C ATOM 890 C HIS A 60 -10.102 2.768 -5.427 1.00 0.00 C ATOM 891 O HIS A 60 -8.906 3.055 -5.368 1.00 0.00 O ATOM 892 CB HIS A 60 -11.417 1.235 -3.828 1.00 0.00 C ATOM 893 CG HIS A 60 -10.694 0.645 -2.640 1.00 0.00 C ATOM 894 ND1 HIS A 60 -10.887 -0.613 -2.119 1.00 0.00 N ATOM 895 CD2 HIS A 60 -9.707 1.234 -1.903 1.00 0.00 C ATOM 896 CE1 HIS A 60 -10.064 -0.742 -1.066 1.00 0.00 C ATOM 897 NE2 HIS A 60 -9.317 0.354 -0.906 1.00 0.00 N ATOM 0 H HIS A 60 -8.610 0.751 -4.949 1.00 0.00 H new ATOM 0 HA HIS A 60 -11.292 1.109 -5.958 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -11.761 2.233 -3.558 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -12.305 0.633 -4.021 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -11.536 -1.318 -2.468 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -9.299 2.220 -2.069 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -10.013 -1.615 -0.433 1.00 0.00 H new ATOM 905 N ASN A 61 -11.033 3.672 -5.748 1.00 0.00 N ATOM 906 CA ASN A 61 -10.808 5.010 -6.281 1.00 0.00 C ATOM 907 C ASN A 61 -10.525 6.029 -5.167 1.00 0.00 C ATOM 908 O ASN A 61 -11.279 6.986 -4.979 1.00 0.00 O ATOM 909 CB ASN A 61 -12.024 5.403 -7.145 1.00 0.00 C ATOM 910 CG ASN A 61 -12.304 4.402 -8.256 1.00 0.00 C ATOM 911 OD1 ASN A 61 -12.889 3.355 -8.034 1.00 0.00 O ATOM 912 ND2 ASN A 61 -11.890 4.685 -9.475 1.00 0.00 N ATOM 0 H ASN A 61 -12.026 3.471 -5.633 1.00 0.00 H new ATOM 0 HA ASN A 61 -9.915 5.010 -6.906 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -12.904 5.488 -6.508 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -11.851 6.386 -7.583 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -12.059 4.027 -10.236 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -11.401 5.562 -9.657 1.00 0.00 H new ATOM 919 N CYS A 62 -9.440 5.806 -4.419 1.00 0.00 N ATOM 920 CA CYS A 62 -9.074 6.611 -3.255 1.00 0.00 C ATOM 921 C CYS A 62 -9.025 8.112 -3.581 1.00 0.00 C ATOM 922 O CYS A 62 -8.115 8.581 -4.261 1.00 0.00 O ATOM 923 CB CYS A 62 -7.742 6.140 -2.679 1.00 0.00 C ATOM 924 SG CYS A 62 -7.760 4.430 -2.117 1.00 0.00 S ATOM 0 H CYS A 62 -8.783 5.049 -4.610 1.00 0.00 H new ATOM 0 HA CYS A 62 -9.852 6.471 -2.505 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.967 6.256 -3.437 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.469 6.785 -1.844 1.00 0.00 H new ATOM 929 N SER A 63 -10.020 8.849 -3.081 1.00 0.00 N ATOM 930 CA SER A 63 -10.335 10.234 -3.434 1.00 0.00 C ATOM 931 C SER A 63 -10.353 11.174 -2.222 1.00 0.00 C ATOM 932 O SER A 63 -11.066 12.173 -2.196 1.00 0.00 O ATOM 933 CB SER A 63 -11.655 10.277 -4.219 1.00 0.00 C ATOM 934 OG SER A 63 -11.580 9.502 -5.403 1.00 0.00 O ATOM 0 H SER A 63 -10.661 8.475 -2.382 1.00 0.00 H new ATOM 0 HA SER A 63 -9.533 10.608 -4.071 1.00 0.00 H new ATOM 0 HB2 SER A 63 -12.465 9.907 -3.591 1.00 0.00 H new ATOM 0 HB3 SER A 63 -11.895 11.309 -4.473 1.00 0.00 H new ATOM 0 HG SER A 63 -11.432 8.562 -5.170 1.00 0.00 H new ATOM 940 N GLU A 64 -9.583 10.819 -1.192 1.00 0.00 N ATOM 941 CA GLU A 64 -9.572 11.447 0.140 1.00 0.00 C ATOM 942 C GLU A 64 -8.158 11.601 0.721 1.00 0.00 C ATOM 943 O GLU A 64 -7.967 11.756 1.924 1.00 0.00 O ATOM 944 CB GLU A 64 -10.534 10.684 1.078 1.00 0.00 C ATOM 945 CG GLU A 64 -10.082 9.277 1.522 1.00 0.00 C ATOM 946 CD GLU A 64 -9.791 8.334 0.353 1.00 0.00 C ATOM 947 OE1 GLU A 64 -10.762 7.824 -0.249 1.00 0.00 O ATOM 948 OE2 GLU A 64 -8.594 8.194 0.017 1.00 0.00 O ATOM 0 H GLU A 64 -8.917 10.050 -1.262 1.00 0.00 H new ATOM 0 HA GLU A 64 -9.934 12.470 0.039 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -10.694 11.289 1.970 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -11.498 10.592 0.578 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -9.186 9.369 2.137 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -10.856 8.836 2.150 1.00 0.00 H new ATOM 955 N SER A 65 -7.164 11.511 -0.161 1.00 0.00 N ATOM 956 CA SER A 65 -5.739 11.414 0.140 1.00 0.00 C ATOM 957 C SER A 65 -4.894 11.777 -1.083 1.00 0.00 C ATOM 958 O SER A 65 -5.359 11.670 -2.220 1.00 0.00 O ATOM 959 CB SER A 65 -5.437 9.982 0.572 1.00 0.00 C ATOM 960 OG SER A 65 -4.049 9.794 0.714 1.00 0.00 O ATOM 0 H SER A 65 -7.344 11.504 -1.165 1.00 0.00 H new ATOM 0 HA SER A 65 -5.489 12.114 0.937 1.00 0.00 H new ATOM 0 HB2 SER A 65 -5.938 9.767 1.516 1.00 0.00 H new ATOM 0 HB3 SER A 65 -5.832 9.282 -0.165 1.00 0.00 H new ATOM 0 HG SER A 65 -3.857 8.838 0.811 1.00 0.00 H new TER 966 SER A 65