USER MOD reduce.3.24.130724 H: found=0, std=0, add=488, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 488 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 55 ASN : amide:sc= -1.08 X(o=-6.5,f=-6.2) USER MOD Set 1.2: A 60 ASN : amide:sc= -5.39! C(o=-6.5!,f=-8.2!) USER MOD Set 2.1: A 24 MET CE :methyl 148:sc= -4.85! (180deg=-5.99!) USER MOD Set 2.2: A 26 MET CE :methyl 169:sc= -0.576 (180deg=0) USER MOD Set 3.1: A 22 TYR OH : rot 165:sc= 0.0184 USER MOD Set 3.2: A 51 TYR OH : rot -97:sc= 0.0328 USER MOD Single : A 1 ARG N :NH3+ -116:sc= 0.0229 (180deg=-0.506) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.0144 K(o=-0.014,f=-1.9!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -1.79 K(o=-1.8,f=-6.4!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0927 X(o=-0.093,f=0) USER MOD Single : A 31 THR OG1 : rot -17:sc= 0.452 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=-0.0045) USER MOD Single : A 46 SER OG : rot 62:sc= -0.546 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 THR OG1 : rot 24:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -11.332 -8.749 5.225 1.00 0.00 N ATOM 2 CA ARG A 1 -11.017 -7.329 5.545 1.00 0.00 C ATOM 3 C ARG A 1 -10.560 -6.610 4.275 1.00 0.00 C ATOM 4 O ARG A 1 -10.358 -7.221 3.244 1.00 0.00 O ATOM 5 CB ARG A 1 -9.908 -7.279 6.595 1.00 0.00 C ATOM 6 CG ARG A 1 -10.460 -7.763 7.937 1.00 0.00 C ATOM 7 CD ARG A 1 -10.859 -6.557 8.789 1.00 0.00 C ATOM 8 NE ARG A 1 -9.698 -6.133 9.621 1.00 0.00 N ATOM 9 CZ ARG A 1 -9.522 -6.651 10.804 1.00 0.00 C ATOM 10 NH1 ARG A 1 -10.492 -6.630 11.676 1.00 0.00 N ATOM 11 NH2 ARG A 1 -8.376 -7.190 11.117 1.00 0.00 N ATOM 0 H1 ARG A 1 -12.344 -8.925 5.388 1.00 0.00 H new ATOM 0 H2 ARG A 1 -11.104 -8.939 4.228 1.00 0.00 H new ATOM 0 H3 ARG A 1 -10.769 -9.375 5.835 1.00 0.00 H new ATOM 0 HA ARG A 1 -11.907 -6.836 5.937 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -9.071 -7.905 6.286 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -9.528 -6.262 6.691 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -11.323 -8.409 7.776 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -9.709 -8.357 8.458 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -11.181 -5.736 8.148 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -11.704 -6.813 9.428 1.00 0.00 H new ATOM 0 HE ARG A 1 -9.042 -5.438 9.265 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -11.388 -6.208 11.432 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -10.354 -7.035 12.602 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -7.617 -7.206 10.436 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -8.239 -7.595 12.043 1.00 0.00 H new ATOM 27 N LYS A 2 -10.402 -5.315 4.334 1.00 0.00 N ATOM 28 CA LYS A 2 -9.967 -4.566 3.120 1.00 0.00 C ATOM 29 C LYS A 2 -8.975 -3.469 3.510 1.00 0.00 C ATOM 30 O LYS A 2 -8.622 -3.314 4.662 1.00 0.00 O ATOM 31 CB LYS A 2 -11.187 -3.921 2.459 1.00 0.00 C ATOM 32 CG LYS A 2 -12.194 -3.505 3.534 1.00 0.00 C ATOM 33 CD LYS A 2 -13.151 -4.664 3.819 1.00 0.00 C ATOM 34 CE LYS A 2 -13.495 -4.682 5.309 1.00 0.00 C ATOM 35 NZ LYS A 2 -14.757 -5.446 5.519 1.00 0.00 N ATOM 0 H LYS A 2 -10.555 -4.745 5.166 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.488 -5.258 2.427 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -10.881 -3.051 1.877 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -11.650 -4.622 1.765 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -11.670 -3.220 4.446 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -12.754 -2.631 3.202 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -14.059 -4.555 3.226 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -12.692 -5.609 3.529 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -12.683 -5.138 5.875 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -13.608 -3.663 5.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -14.991 -5.458 6.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -15.529 -4.992 4.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -14.633 -6.422 5.181 1.00 0.00 H new ATOM 49 N CYS A 3 -8.546 -2.688 2.556 1.00 0.00 N ATOM 50 CA CYS A 3 -7.606 -1.579 2.860 1.00 0.00 C ATOM 51 C CYS A 3 -8.354 -0.280 2.572 1.00 0.00 C ATOM 52 O CYS A 3 -8.689 0.009 1.447 1.00 0.00 O ATOM 53 CB CYS A 3 -6.363 -1.690 1.961 1.00 0.00 C ATOM 54 SG CYS A 3 -6.159 -3.408 1.409 1.00 0.00 S ATOM 0 H CYS A 3 -8.810 -2.774 1.574 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.272 -1.613 3.897 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.465 -1.031 1.099 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.477 -1.366 2.507 1.00 0.00 H new ATOM 59 N ASN A 4 -8.659 0.487 3.579 1.00 0.00 N ATOM 60 CA ASN A 4 -9.432 1.740 3.346 1.00 0.00 C ATOM 61 C ASN A 4 -8.529 2.852 2.806 1.00 0.00 C ATOM 62 O ASN A 4 -8.895 4.009 2.823 1.00 0.00 O ATOM 63 CB ASN A 4 -10.059 2.194 4.666 1.00 0.00 C ATOM 64 CG ASN A 4 -11.254 1.298 4.998 1.00 0.00 C ATOM 65 OD1 ASN A 4 -11.548 0.366 4.277 1.00 0.00 O ATOM 66 ND2 ASN A 4 -11.960 1.542 6.069 1.00 0.00 N ATOM 0 H ASN A 4 -8.408 0.303 4.550 1.00 0.00 H new ATOM 0 HA ASN A 4 -10.207 1.538 2.607 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -9.321 2.146 5.467 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -10.380 3.233 4.590 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -12.758 0.950 6.300 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -11.714 2.325 6.675 1.00 0.00 H new ATOM 73 N LYS A 5 -7.362 2.526 2.315 1.00 0.00 N ATOM 74 CA LYS A 5 -6.478 3.591 1.777 1.00 0.00 C ATOM 75 C LYS A 5 -5.455 2.998 0.808 1.00 0.00 C ATOM 76 O LYS A 5 -5.126 1.830 0.857 1.00 0.00 O ATOM 77 CB LYS A 5 -5.748 4.279 2.930 1.00 0.00 C ATOM 78 CG LYS A 5 -6.563 5.482 3.406 1.00 0.00 C ATOM 79 CD LYS A 5 -6.876 6.392 2.218 1.00 0.00 C ATOM 80 CE LYS A 5 -6.997 7.838 2.699 1.00 0.00 C ATOM 81 NZ LYS A 5 -8.427 8.149 2.980 1.00 0.00 N ATOM 0 H LYS A 5 -6.989 1.578 2.265 1.00 0.00 H new ATOM 0 HA LYS A 5 -7.090 4.317 1.242 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.602 3.578 3.752 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.758 4.602 2.607 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.489 5.145 3.873 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.007 6.034 4.163 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.089 6.312 1.468 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.804 6.078 1.741 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.398 7.985 3.598 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.608 8.518 1.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.511 9.133 3.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -8.986 8.024 2.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -8.783 7.507 3.717 1.00 0.00 H new ATOM 95 N LEU A 6 -4.950 3.818 -0.068 1.00 0.00 N ATOM 96 CA LEU A 6 -3.937 3.363 -1.061 1.00 0.00 C ATOM 97 C LEU A 6 -3.074 4.571 -1.418 1.00 0.00 C ATOM 98 O LEU A 6 -1.862 4.506 -1.469 1.00 0.00 O ATOM 99 CB LEU A 6 -4.647 2.845 -2.314 1.00 0.00 C ATOM 100 CG LEU A 6 -5.227 1.457 -2.034 1.00 0.00 C ATOM 101 CD1 LEU A 6 -6.723 1.579 -1.736 1.00 0.00 C ATOM 102 CD2 LEU A 6 -5.023 0.563 -3.260 1.00 0.00 C ATOM 0 H LEU A 6 -5.201 4.804 -0.140 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.324 2.560 -0.652 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.442 3.531 -2.604 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.947 2.797 -3.148 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.720 1.018 -1.175 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.136 0.590 -1.537 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.869 2.216 -0.864 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.231 2.018 -2.595 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.436 -0.426 -3.062 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.530 1.002 -4.119 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.958 0.475 -3.473 1.00 0.00 H new ATOM 114 N VAL A 7 -3.716 5.680 -1.638 1.00 0.00 N ATOM 115 CA VAL A 7 -3.002 6.941 -1.965 1.00 0.00 C ATOM 116 C VAL A 7 -3.546 7.994 -0.972 1.00 0.00 C ATOM 117 O VAL A 7 -4.121 7.604 0.025 1.00 0.00 O ATOM 118 CB VAL A 7 -3.271 7.314 -3.440 1.00 0.00 C ATOM 119 CG1 VAL A 7 -1.974 7.819 -4.081 1.00 0.00 C ATOM 120 CG2 VAL A 7 -3.733 6.083 -4.236 1.00 0.00 C ATOM 0 H VAL A 7 -4.732 5.767 -1.604 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.919 6.862 -1.866 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.045 8.081 -3.460 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -2.161 8.083 -5.122 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.620 8.698 -3.542 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -1.217 7.036 -4.036 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -3.917 6.368 -5.272 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -2.959 5.316 -4.202 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -4.651 5.691 -3.799 1.00 0.00 H new ATOM 130 N PRO A 8 -3.371 9.277 -1.210 1.00 0.00 N ATOM 131 CA PRO A 8 -3.874 10.288 -0.264 1.00 0.00 C ATOM 132 C PRO A 8 -5.398 10.417 -0.360 1.00 0.00 C ATOM 133 O PRO A 8 -6.050 10.845 0.571 1.00 0.00 O ATOM 134 CB PRO A 8 -3.160 11.576 -0.685 1.00 0.00 C ATOM 135 CG PRO A 8 -2.722 11.371 -2.151 1.00 0.00 C ATOM 136 CD PRO A 8 -2.693 9.850 -2.393 1.00 0.00 C ATOM 0 HA PRO A 8 -3.675 10.034 0.777 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.824 12.436 -0.594 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.299 11.770 -0.046 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -3.417 11.859 -2.835 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -1.740 11.810 -2.327 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.210 9.584 -3.315 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -1.671 9.481 -2.483 1.00 0.00 H new ATOM 144 N LEU A 9 -5.975 10.056 -1.474 1.00 0.00 N ATOM 145 CA LEU A 9 -7.451 10.166 -1.611 1.00 0.00 C ATOM 146 C LEU A 9 -8.024 8.893 -2.254 1.00 0.00 C ATOM 147 O LEU A 9 -8.952 8.950 -3.034 1.00 0.00 O ATOM 148 CB LEU A 9 -7.758 11.397 -2.472 1.00 0.00 C ATOM 149 CG LEU A 9 -7.774 11.040 -3.965 1.00 0.00 C ATOM 150 CD1 LEU A 9 -9.216 11.043 -4.476 1.00 0.00 C ATOM 151 CD2 LEU A 9 -6.962 12.079 -4.741 1.00 0.00 C ATOM 0 H LEU A 9 -5.487 9.691 -2.292 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.915 10.276 -0.631 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.723 11.814 -2.185 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.010 12.169 -2.288 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.339 10.051 -4.107 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.227 10.790 -5.536 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.800 10.309 -3.921 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -9.650 12.033 -4.335 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.971 11.829 -5.802 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.402 13.066 -4.597 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.934 12.083 -4.378 1.00 0.00 H new ATOM 163 N PHE A 10 -7.479 7.744 -1.946 1.00 0.00 N ATOM 164 CA PHE A 10 -8.007 6.494 -2.566 1.00 0.00 C ATOM 165 C PHE A 10 -8.291 5.432 -1.498 1.00 0.00 C ATOM 166 O PHE A 10 -7.834 5.517 -0.375 1.00 0.00 O ATOM 167 CB PHE A 10 -6.974 5.946 -3.547 1.00 0.00 C ATOM 168 CG PHE A 10 -6.937 6.811 -4.784 1.00 0.00 C ATOM 169 CD1 PHE A 10 -6.309 8.062 -4.745 1.00 0.00 C ATOM 170 CD2 PHE A 10 -7.529 6.361 -5.970 1.00 0.00 C ATOM 171 CE1 PHE A 10 -6.275 8.863 -5.892 1.00 0.00 C ATOM 172 CE2 PHE A 10 -7.494 7.163 -7.118 1.00 0.00 C ATOM 173 CZ PHE A 10 -6.867 8.414 -7.079 1.00 0.00 C ATOM 0 H PHE A 10 -6.700 7.618 -1.299 1.00 0.00 H new ATOM 0 HA PHE A 10 -8.937 6.730 -3.083 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -5.990 5.923 -3.078 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -7.223 4.920 -3.817 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -5.851 8.408 -3.830 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -8.013 5.396 -6.000 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.792 9.828 -5.862 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.951 6.816 -8.033 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.840 9.033 -7.964 1.00 0.00 H new ATOM 183 N TYR A 11 -9.042 4.425 -1.860 1.00 0.00 N ATOM 184 CA TYR A 11 -9.373 3.326 -0.906 1.00 0.00 C ATOM 185 C TYR A 11 -9.823 2.105 -1.721 1.00 0.00 C ATOM 186 O TYR A 11 -10.361 2.248 -2.801 1.00 0.00 O ATOM 187 CB TYR A 11 -10.511 3.773 0.013 1.00 0.00 C ATOM 188 CG TYR A 11 -11.630 4.355 -0.817 1.00 0.00 C ATOM 189 CD1 TYR A 11 -12.530 3.507 -1.473 1.00 0.00 C ATOM 190 CD2 TYR A 11 -11.769 5.744 -0.929 1.00 0.00 C ATOM 191 CE1 TYR A 11 -13.567 4.046 -2.243 1.00 0.00 C ATOM 192 CE2 TYR A 11 -12.807 6.284 -1.699 1.00 0.00 C ATOM 193 CZ TYR A 11 -13.706 5.435 -2.355 1.00 0.00 C ATOM 194 OH TYR A 11 -14.728 5.968 -3.113 1.00 0.00 O ATOM 0 H TYR A 11 -9.446 4.316 -2.790 1.00 0.00 H new ATOM 0 HA TYR A 11 -8.503 3.077 -0.299 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -10.877 2.927 0.594 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -10.148 4.515 0.724 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -12.424 2.436 -1.385 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -11.076 6.399 -0.422 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -14.260 3.391 -2.751 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -12.914 7.355 -1.787 1.00 0.00 H new ATOM 0 HH TYR A 11 -14.681 6.946 -3.084 1.00 0.00 H new ATOM 204 N LYS A 12 -9.613 0.908 -1.234 1.00 0.00 N ATOM 205 CA LYS A 12 -10.042 -0.285 -2.022 1.00 0.00 C ATOM 206 C LYS A 12 -10.166 -1.507 -1.108 1.00 0.00 C ATOM 207 O LYS A 12 -9.753 -1.491 0.035 1.00 0.00 O ATOM 208 CB LYS A 12 -9.011 -0.570 -3.115 1.00 0.00 C ATOM 209 CG LYS A 12 -9.403 0.172 -4.395 1.00 0.00 C ATOM 210 CD LYS A 12 -8.354 1.242 -4.707 1.00 0.00 C ATOM 211 CE LYS A 12 -8.511 1.707 -6.157 1.00 0.00 C ATOM 212 NZ LYS A 12 -7.275 1.376 -6.920 1.00 0.00 N ATOM 0 H LYS A 12 -9.169 0.707 -0.338 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.013 -0.081 -2.474 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -8.021 -0.253 -2.787 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.955 -1.642 -3.306 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -9.480 -0.530 -5.226 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -10.383 0.633 -4.275 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.469 2.087 -4.029 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.353 0.841 -4.549 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.374 1.223 -6.614 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.694 2.781 -6.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.380 1.691 -7.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.461 1.857 -6.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.120 0.348 -6.900 1.00 0.00 H new ATOM 226 N THR A 13 -10.734 -2.570 -1.609 1.00 0.00 N ATOM 227 CA THR A 13 -10.889 -3.797 -0.780 1.00 0.00 C ATOM 228 C THR A 13 -10.114 -4.950 -1.419 1.00 0.00 C ATOM 229 O THR A 13 -9.389 -4.769 -2.377 1.00 0.00 O ATOM 230 CB THR A 13 -12.371 -4.171 -0.690 1.00 0.00 C ATOM 231 OG1 THR A 13 -12.910 -4.270 -2.001 1.00 0.00 O ATOM 232 CG2 THR A 13 -13.126 -3.100 0.096 1.00 0.00 C ATOM 0 H THR A 13 -11.098 -2.641 -2.559 1.00 0.00 H new ATOM 0 HA THR A 13 -10.499 -3.607 0.220 1.00 0.00 H new ATOM 0 HB THR A 13 -12.474 -5.128 -0.179 1.00 0.00 H new ATOM 0 HG1 THR A 13 -13.858 -4.511 -1.947 1.00 0.00 H new ATOM 0 HG21 THR A 13 -14.180 -3.370 0.158 1.00 0.00 H new ATOM 0 HG22 THR A 13 -12.711 -3.026 1.101 1.00 0.00 H new ATOM 0 HG23 THR A 13 -13.026 -2.140 -0.410 1.00 0.00 H new ATOM 240 N CYS A 14 -10.264 -6.134 -0.895 1.00 0.00 N ATOM 241 CA CYS A 14 -9.539 -7.301 -1.469 1.00 0.00 C ATOM 242 C CYS A 14 -10.390 -8.563 -1.293 1.00 0.00 C ATOM 243 O CYS A 14 -11.320 -8.577 -0.511 1.00 0.00 O ATOM 244 CB CYS A 14 -8.204 -7.479 -0.743 1.00 0.00 C ATOM 245 SG CYS A 14 -6.842 -7.260 -1.916 1.00 0.00 S ATOM 0 H CYS A 14 -10.858 -6.344 -0.093 1.00 0.00 H new ATOM 0 HA CYS A 14 -9.354 -7.131 -2.530 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.120 -6.755 0.067 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.153 -8.470 -0.292 1.00 0.00 H new ATOM 250 N PRO A 15 -10.044 -9.586 -2.031 1.00 0.00 N ATOM 251 CA PRO A 15 -10.757 -10.875 -1.988 1.00 0.00 C ATOM 252 C PRO A 15 -10.339 -11.682 -0.755 1.00 0.00 C ATOM 253 O PRO A 15 -9.717 -11.169 0.154 1.00 0.00 O ATOM 254 CB PRO A 15 -10.309 -11.574 -3.274 1.00 0.00 C ATOM 255 CG PRO A 15 -8.967 -10.920 -3.684 1.00 0.00 C ATOM 256 CD PRO A 15 -8.910 -9.552 -2.978 1.00 0.00 C ATOM 0 HA PRO A 15 -11.839 -10.763 -1.922 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -10.185 -12.645 -3.111 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -11.055 -11.456 -4.060 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -8.125 -11.545 -3.387 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.909 -10.800 -4.766 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -7.962 -9.411 -2.459 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -9.009 -8.732 -3.689 1.00 0.00 H new ATOM 264 N ALA A 16 -10.679 -12.942 -0.717 1.00 0.00 N ATOM 265 CA ALA A 16 -10.303 -13.781 0.456 1.00 0.00 C ATOM 266 C ALA A 16 -9.083 -14.636 0.105 1.00 0.00 C ATOM 267 O ALA A 16 -8.738 -15.562 0.812 1.00 0.00 O ATOM 268 CB ALA A 16 -11.474 -14.695 0.827 1.00 0.00 C ATOM 0 H ALA A 16 -11.201 -13.426 -1.448 1.00 0.00 H new ATOM 0 HA ALA A 16 -10.063 -13.135 1.300 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -11.199 -15.309 1.685 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -12.344 -14.088 1.079 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -11.714 -15.340 -0.018 1.00 0.00 H new ATOM 274 N GLY A 17 -8.427 -14.333 -0.982 1.00 0.00 N ATOM 275 CA GLY A 17 -7.230 -15.130 -1.375 1.00 0.00 C ATOM 276 C GLY A 17 -5.960 -14.344 -1.043 1.00 0.00 C ATOM 277 O GLY A 17 -4.865 -14.869 -1.082 1.00 0.00 O ATOM 0 H GLY A 17 -8.668 -13.569 -1.614 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.227 -16.085 -0.849 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.263 -15.354 -2.441 1.00 0.00 H new ATOM 281 N LYS A 18 -6.098 -13.087 -0.717 1.00 0.00 N ATOM 282 CA LYS A 18 -4.899 -12.267 -0.384 1.00 0.00 C ATOM 283 C LYS A 18 -4.619 -12.362 1.119 1.00 0.00 C ATOM 284 O LYS A 18 -5.130 -13.230 1.799 1.00 0.00 O ATOM 285 CB LYS A 18 -5.159 -10.809 -0.771 1.00 0.00 C ATOM 286 CG LYS A 18 -4.449 -10.496 -2.091 1.00 0.00 C ATOM 287 CD LYS A 18 -4.742 -11.603 -3.106 1.00 0.00 C ATOM 288 CE LYS A 18 -4.293 -11.153 -4.498 1.00 0.00 C ATOM 289 NZ LYS A 18 -5.463 -11.150 -5.420 1.00 0.00 N ATOM 0 H LYS A 18 -6.989 -12.593 -0.667 1.00 0.00 H new ATOM 0 HA LYS A 18 -4.035 -12.638 -0.935 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.230 -10.634 -0.872 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.800 -10.144 0.014 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.787 -9.535 -2.478 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.375 -10.414 -1.927 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.221 -12.518 -2.823 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.808 -11.832 -3.113 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.855 -10.156 -4.446 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.520 -11.822 -4.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.159 -10.844 -6.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.862 -12.109 -5.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.186 -10.495 -5.061 1.00 0.00 H new ATOM 303 N ASN A 19 -3.812 -11.480 1.646 1.00 0.00 N ATOM 304 CA ASN A 19 -3.507 -11.533 3.105 1.00 0.00 C ATOM 305 C ASN A 19 -3.576 -10.126 3.705 1.00 0.00 C ATOM 306 O ASN A 19 -4.478 -9.809 4.455 1.00 0.00 O ATOM 307 CB ASN A 19 -2.105 -12.108 3.320 1.00 0.00 C ATOM 308 CG ASN A 19 -2.130 -13.620 3.096 1.00 0.00 C ATOM 309 OD1 ASN A 19 -1.288 -14.158 2.405 1.00 0.00 O ATOM 310 ND2 ASN A 19 -3.067 -14.335 3.656 1.00 0.00 N ATOM 0 H ASN A 19 -3.353 -10.728 1.132 1.00 0.00 H new ATOM 0 HA ASN A 19 -4.242 -12.171 3.596 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -1.400 -11.640 2.633 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -1.761 -11.886 4.330 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.092 -15.345 3.513 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -3.774 -13.884 4.236 1.00 0.00 H new ATOM 317 N LEU A 20 -2.628 -9.280 3.395 1.00 0.00 N ATOM 318 CA LEU A 20 -2.656 -7.905 3.972 1.00 0.00 C ATOM 319 C LEU A 20 -2.671 -6.854 2.853 1.00 0.00 C ATOM 320 O LEU A 20 -3.227 -7.069 1.793 1.00 0.00 O ATOM 321 CB LEU A 20 -1.434 -7.701 4.873 1.00 0.00 C ATOM 322 CG LEU A 20 -0.154 -7.727 4.038 1.00 0.00 C ATOM 323 CD1 LEU A 20 0.530 -6.361 4.092 1.00 0.00 C ATOM 324 CD2 LEU A 20 0.796 -8.778 4.606 1.00 0.00 C ATOM 0 H LEU A 20 -1.844 -9.479 2.774 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.563 -7.788 4.565 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.515 -6.750 5.399 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.398 -8.482 5.632 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.406 -7.967 3.005 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.442 -6.387 3.495 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.143 -5.601 3.695 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.780 -6.120 5.125 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.711 -8.800 4.013 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.039 -8.529 5.639 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.318 -9.757 4.572 1.00 0.00 H new ATOM 336 N CYS A 21 -2.075 -5.712 3.087 1.00 0.00 N ATOM 337 CA CYS A 21 -2.069 -4.637 2.048 1.00 0.00 C ATOM 338 C CYS A 21 -0.781 -3.826 2.195 1.00 0.00 C ATOM 339 O CYS A 21 -0.106 -3.914 3.195 1.00 0.00 O ATOM 340 CB CYS A 21 -3.275 -3.720 2.280 1.00 0.00 C ATOM 341 SG CYS A 21 -4.243 -3.533 0.762 1.00 0.00 S ATOM 0 H CYS A 21 -1.592 -5.477 3.954 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.123 -5.071 1.050 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.904 -4.132 3.069 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.934 -2.743 2.622 1.00 0.00 H new ATOM 346 N TYR A 22 -0.427 -3.038 1.218 1.00 0.00 N ATOM 347 CA TYR A 22 0.826 -2.242 1.346 1.00 0.00 C ATOM 348 C TYR A 22 0.823 -1.079 0.357 1.00 0.00 C ATOM 349 O TYR A 22 0.649 -1.265 -0.832 1.00 0.00 O ATOM 350 CB TYR A 22 2.029 -3.140 1.059 1.00 0.00 C ATOM 351 CG TYR A 22 2.130 -3.384 -0.430 1.00 0.00 C ATOM 352 CD1 TYR A 22 1.086 -4.026 -1.107 1.00 0.00 C ATOM 353 CD2 TYR A 22 3.261 -2.956 -1.134 1.00 0.00 C ATOM 354 CE1 TYR A 22 1.173 -4.240 -2.487 1.00 0.00 C ATOM 355 CE2 TYR A 22 3.349 -3.172 -2.514 1.00 0.00 C ATOM 356 CZ TYR A 22 2.305 -3.812 -3.191 1.00 0.00 C ATOM 357 OH TYR A 22 2.392 -4.023 -4.552 1.00 0.00 O ATOM 0 H TYR A 22 -0.943 -2.911 0.347 1.00 0.00 H new ATOM 0 HA TYR A 22 0.887 -1.846 2.360 1.00 0.00 H new ATOM 0 HB2 TYR A 22 2.942 -2.671 1.425 1.00 0.00 H new ATOM 0 HB3 TYR A 22 1.924 -4.087 1.588 1.00 0.00 H new ATOM 0 HD1 TYR A 22 0.213 -4.356 -0.564 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.066 -2.459 -0.613 1.00 0.00 H new ATOM 0 HE1 TYR A 22 0.367 -4.735 -3.009 1.00 0.00 H new ATOM 0 HE2 TYR A 22 4.223 -2.844 -3.057 1.00 0.00 H new ATOM 0 HH TYR A 22 3.109 -3.468 -4.924 1.00 0.00 H new ATOM 367 N LYS A 23 1.048 0.112 0.830 1.00 0.00 N ATOM 368 CA LYS A 23 1.091 1.268 -0.101 1.00 0.00 C ATOM 369 C LYS A 23 2.482 1.316 -0.735 1.00 0.00 C ATOM 370 O LYS A 23 3.481 1.499 -0.061 1.00 0.00 O ATOM 371 CB LYS A 23 0.812 2.573 0.656 1.00 0.00 C ATOM 372 CG LYS A 23 -0.034 2.283 1.900 1.00 0.00 C ATOM 373 CD LYS A 23 -0.555 3.598 2.484 1.00 0.00 C ATOM 374 CE LYS A 23 -0.087 3.735 3.934 1.00 0.00 C ATOM 375 NZ LYS A 23 -0.263 5.146 4.382 1.00 0.00 N ATOM 0 H LYS A 23 1.203 0.334 1.813 1.00 0.00 H new ATOM 0 HA LYS A 23 0.328 1.155 -0.871 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.752 3.044 0.946 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.290 3.276 0.007 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.869 1.632 1.641 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.563 1.755 2.643 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.193 4.439 1.893 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.644 3.622 2.439 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.658 3.064 4.576 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.960 3.443 4.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.055 5.239 5.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.300 5.776 3.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.267 5.409 4.316 1.00 0.00 H new ATOM 389 N MET A 24 2.556 1.131 -2.024 1.00 0.00 N ATOM 390 CA MET A 24 3.878 1.150 -2.707 1.00 0.00 C ATOM 391 C MET A 24 4.185 2.569 -3.179 1.00 0.00 C ATOM 392 O MET A 24 3.464 3.135 -3.980 1.00 0.00 O ATOM 393 CB MET A 24 3.839 0.214 -3.916 1.00 0.00 C ATOM 394 CG MET A 24 5.218 -0.418 -4.119 1.00 0.00 C ATOM 395 SD MET A 24 5.712 -0.244 -5.852 1.00 0.00 S ATOM 396 CE MET A 24 6.085 1.526 -5.806 1.00 0.00 C ATOM 0 H MET A 24 1.755 0.967 -2.634 1.00 0.00 H new ATOM 0 HA MET A 24 4.651 0.820 -2.013 1.00 0.00 H new ATOM 0 HB2 MET A 24 3.090 -0.563 -3.763 1.00 0.00 H new ATOM 0 HB3 MET A 24 3.546 0.768 -4.808 1.00 0.00 H new ATOM 0 HG2 MET A 24 5.950 0.064 -3.471 1.00 0.00 H new ATOM 0 HG3 MET A 24 5.191 -1.472 -3.841 1.00 0.00 H new ATOM 0 HE1 MET A 24 6.892 1.746 -6.505 1.00 0.00 H new ATOM 0 HE2 MET A 24 5.197 2.092 -6.087 1.00 0.00 H new ATOM 0 HE3 MET A 24 6.391 1.807 -4.798 1.00 0.00 H new ATOM 406 N PHE A 25 5.249 3.149 -2.697 1.00 0.00 N ATOM 407 CA PHE A 25 5.594 4.532 -3.132 1.00 0.00 C ATOM 408 C PHE A 25 7.003 4.543 -3.734 1.00 0.00 C ATOM 409 O PHE A 25 7.492 3.538 -4.211 1.00 0.00 O ATOM 410 CB PHE A 25 5.546 5.483 -1.934 1.00 0.00 C ATOM 411 CG PHE A 25 4.194 5.400 -1.263 1.00 0.00 C ATOM 412 CD1 PHE A 25 3.048 5.135 -2.021 1.00 0.00 C ATOM 413 CD2 PHE A 25 4.087 5.593 0.119 1.00 0.00 C ATOM 414 CE1 PHE A 25 1.796 5.062 -1.399 1.00 0.00 C ATOM 415 CE2 PHE A 25 2.836 5.520 0.742 1.00 0.00 C ATOM 416 CZ PHE A 25 1.690 5.254 -0.017 1.00 0.00 C ATOM 0 H PHE A 25 5.891 2.729 -2.025 1.00 0.00 H new ATOM 0 HA PHE A 25 4.873 4.861 -3.881 1.00 0.00 H new ATOM 0 HB2 PHE A 25 6.331 5.225 -1.223 1.00 0.00 H new ATOM 0 HB3 PHE A 25 5.736 6.505 -2.262 1.00 0.00 H new ATOM 0 HD1 PHE A 25 3.130 4.987 -3.088 1.00 0.00 H new ATOM 0 HD2 PHE A 25 4.971 5.798 0.705 1.00 0.00 H new ATOM 0 HE1 PHE A 25 0.912 4.858 -1.985 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.755 5.669 1.809 1.00 0.00 H new ATOM 0 HZ PHE A 25 0.725 5.197 0.464 1.00 0.00 H new ATOM 426 N MET A 26 7.659 5.672 -3.715 1.00 0.00 N ATOM 427 CA MET A 26 9.035 5.748 -4.284 1.00 0.00 C ATOM 428 C MET A 26 9.985 6.333 -3.236 1.00 0.00 C ATOM 429 O MET A 26 9.561 6.853 -2.224 1.00 0.00 O ATOM 430 CB MET A 26 9.026 6.647 -5.522 1.00 0.00 C ATOM 431 CG MET A 26 7.808 6.315 -6.386 1.00 0.00 C ATOM 432 SD MET A 26 8.360 5.620 -7.963 1.00 0.00 S ATOM 433 CE MET A 26 7.625 3.980 -7.756 1.00 0.00 C ATOM 0 H MET A 26 7.301 6.546 -3.330 1.00 0.00 H new ATOM 0 HA MET A 26 9.370 4.749 -4.564 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.998 7.695 -5.223 1.00 0.00 H new ATOM 0 HB3 MET A 26 9.942 6.503 -6.095 1.00 0.00 H new ATOM 0 HG2 MET A 26 7.164 5.604 -5.868 1.00 0.00 H new ATOM 0 HG3 MET A 26 7.216 7.213 -6.560 1.00 0.00 H new ATOM 0 HE1 MET A 26 7.674 3.438 -8.700 1.00 0.00 H new ATOM 0 HE2 MET A 26 8.174 3.429 -6.992 1.00 0.00 H new ATOM 0 HE3 MET A 26 6.584 4.084 -7.451 1.00 0.00 H new ATOM 443 N VAL A 27 11.268 6.253 -3.469 1.00 0.00 N ATOM 444 CA VAL A 27 12.237 6.808 -2.481 1.00 0.00 C ATOM 445 C VAL A 27 12.648 8.218 -2.907 1.00 0.00 C ATOM 446 O VAL A 27 13.652 8.412 -3.562 1.00 0.00 O ATOM 447 CB VAL A 27 13.476 5.911 -2.419 1.00 0.00 C ATOM 448 CG1 VAL A 27 14.580 6.622 -1.633 1.00 0.00 C ATOM 449 CG2 VAL A 27 13.120 4.597 -1.719 1.00 0.00 C ATOM 0 H VAL A 27 11.685 5.829 -4.298 1.00 0.00 H new ATOM 0 HA VAL A 27 11.769 6.847 -1.497 1.00 0.00 H new ATOM 0 HB VAL A 27 13.824 5.702 -3.430 1.00 0.00 H new ATOM 0 HG11 VAL A 27 15.463 5.984 -1.588 1.00 0.00 H new ATOM 0 HG12 VAL A 27 14.834 7.559 -2.129 1.00 0.00 H new ATOM 0 HG13 VAL A 27 14.231 6.830 -0.622 1.00 0.00 H new ATOM 0 HG21 VAL A 27 14.002 3.958 -1.675 1.00 0.00 H new ATOM 0 HG22 VAL A 27 12.772 4.806 -0.707 1.00 0.00 H new ATOM 0 HG23 VAL A 27 12.332 4.090 -2.276 1.00 0.00 H new ATOM 459 N SER A 28 11.879 9.206 -2.538 1.00 0.00 N ATOM 460 CA SER A 28 12.226 10.604 -2.921 1.00 0.00 C ATOM 461 C SER A 28 12.032 10.785 -4.428 1.00 0.00 C ATOM 462 O SER A 28 12.398 11.796 -4.994 1.00 0.00 O ATOM 463 CB SER A 28 13.685 10.884 -2.559 1.00 0.00 C ATOM 464 OG SER A 28 13.777 12.158 -1.935 1.00 0.00 O ATOM 0 H SER A 28 11.026 9.106 -1.988 1.00 0.00 H new ATOM 0 HA SER A 28 11.578 11.298 -2.386 1.00 0.00 H new ATOM 0 HB2 SER A 28 14.061 10.110 -1.890 1.00 0.00 H new ATOM 0 HB3 SER A 28 14.305 10.859 -3.455 1.00 0.00 H new ATOM 0 HG SER A 28 14.711 12.340 -1.700 1.00 0.00 H new ATOM 470 N ASN A 29 11.460 9.812 -5.084 1.00 0.00 N ATOM 471 CA ASN A 29 11.245 9.931 -6.553 1.00 0.00 C ATOM 472 C ASN A 29 10.170 10.984 -6.831 1.00 0.00 C ATOM 473 O ASN A 29 10.393 11.937 -7.551 1.00 0.00 O ATOM 474 CB ASN A 29 10.795 8.582 -7.115 1.00 0.00 C ATOM 475 CG ASN A 29 11.212 8.476 -8.582 1.00 0.00 C ATOM 476 OD1 ASN A 29 10.376 8.375 -9.459 1.00 0.00 O ATOM 477 ND2 ASN A 29 12.480 8.498 -8.889 1.00 0.00 N ATOM 0 H ASN A 29 11.133 8.941 -4.666 1.00 0.00 H new ATOM 0 HA ASN A 29 12.178 10.231 -7.031 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.240 7.770 -6.540 1.00 0.00 H new ATOM 0 HB3 ASN A 29 9.713 8.481 -7.025 1.00 0.00 H new ATOM 0 HD21 ASN A 29 12.770 8.430 -9.865 1.00 0.00 H new ATOM 0 HD22 ASN A 29 13.181 8.583 -8.153 1.00 0.00 H new ATOM 484 N LEU A 30 9.006 10.820 -6.267 1.00 0.00 N ATOM 485 CA LEU A 30 7.921 11.812 -6.502 1.00 0.00 C ATOM 486 C LEU A 30 7.751 12.687 -5.259 1.00 0.00 C ATOM 487 O LEU A 30 8.136 13.839 -5.242 1.00 0.00 O ATOM 488 CB LEU A 30 6.611 11.077 -6.795 1.00 0.00 C ATOM 489 CG LEU A 30 6.837 10.061 -7.916 1.00 0.00 C ATOM 490 CD1 LEU A 30 5.727 9.009 -7.882 1.00 0.00 C ATOM 491 CD2 LEU A 30 6.815 10.781 -9.266 1.00 0.00 C ATOM 0 H LEU A 30 8.760 10.043 -5.654 1.00 0.00 H new ATOM 0 HA LEU A 30 8.182 12.440 -7.354 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.257 10.571 -5.897 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.839 11.789 -7.085 1.00 0.00 H new ATOM 0 HG LEU A 30 7.803 9.575 -7.778 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.888 8.285 -8.681 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.740 8.497 -6.920 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.761 9.495 -8.021 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.976 10.059 -10.066 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.849 11.266 -9.404 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.605 11.532 -9.291 1.00 0.00 H new ATOM 503 N THR A 31 7.177 12.151 -4.217 1.00 0.00 N ATOM 504 CA THR A 31 6.984 12.956 -2.979 1.00 0.00 C ATOM 505 C THR A 31 6.775 12.022 -1.785 1.00 0.00 C ATOM 506 O THR A 31 7.308 12.241 -0.716 1.00 0.00 O ATOM 507 CB THR A 31 5.758 13.856 -3.142 1.00 0.00 C ATOM 508 OG1 THR A 31 5.938 14.698 -4.272 1.00 0.00 O ATOM 509 CG2 THR A 31 5.581 14.713 -1.888 1.00 0.00 C ATOM 0 H THR A 31 6.834 11.192 -4.170 1.00 0.00 H new ATOM 0 HA THR A 31 7.868 13.571 -2.807 1.00 0.00 H new ATOM 0 HB THR A 31 4.871 13.239 -3.285 1.00 0.00 H new ATOM 0 HG1 THR A 31 6.886 14.713 -4.521 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.707 15.354 -2.006 1.00 0.00 H new ATOM 0 HG22 THR A 31 5.443 14.066 -1.022 1.00 0.00 H new ATOM 0 HG23 THR A 31 6.467 15.331 -1.742 1.00 0.00 H new ATOM 517 N VAL A 32 6.005 10.983 -1.961 1.00 0.00 N ATOM 518 CA VAL A 32 5.761 10.033 -0.842 1.00 0.00 C ATOM 519 C VAL A 32 4.574 9.125 -1.205 1.00 0.00 C ATOM 520 O VAL A 32 4.688 7.918 -1.158 1.00 0.00 O ATOM 521 CB VAL A 32 5.486 10.828 0.453 1.00 0.00 C ATOM 522 CG1 VAL A 32 4.322 10.216 1.245 1.00 0.00 C ATOM 523 CG2 VAL A 32 6.742 10.809 1.327 1.00 0.00 C ATOM 0 H VAL A 32 5.533 10.752 -2.835 1.00 0.00 H new ATOM 0 HA VAL A 32 6.637 9.406 -0.675 1.00 0.00 H new ATOM 0 HB VAL A 32 5.221 11.849 0.179 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.153 10.798 2.151 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.420 10.227 0.633 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.566 9.188 1.514 1.00 0.00 H new ATOM 0 HG21 VAL A 32 6.556 11.369 2.244 1.00 0.00 H new ATOM 0 HG22 VAL A 32 6.996 9.779 1.576 1.00 0.00 H new ATOM 0 HG23 VAL A 32 7.570 11.266 0.785 1.00 0.00 H new ATOM 533 N PRO A 33 3.471 9.736 -1.553 1.00 0.00 N ATOM 534 CA PRO A 33 2.247 9.006 -1.931 1.00 0.00 C ATOM 535 C PRO A 33 2.342 8.514 -3.379 1.00 0.00 C ATOM 536 O PRO A 33 2.833 9.209 -4.248 1.00 0.00 O ATOM 537 CB PRO A 33 1.147 10.061 -1.791 1.00 0.00 C ATOM 538 CG PRO A 33 1.844 11.439 -1.906 1.00 0.00 C ATOM 539 CD PRO A 33 3.336 11.207 -1.599 1.00 0.00 C ATOM 0 HA PRO A 33 2.069 8.122 -1.319 1.00 0.00 H new ATOM 0 HB2 PRO A 33 0.393 9.941 -2.569 1.00 0.00 H new ATOM 0 HB3 PRO A 33 0.635 9.964 -0.834 1.00 0.00 H new ATOM 0 HG2 PRO A 33 1.715 11.856 -2.905 1.00 0.00 H new ATOM 0 HG3 PRO A 33 1.411 12.152 -1.204 1.00 0.00 H new ATOM 0 HD2 PRO A 33 3.974 11.642 -2.369 1.00 0.00 H new ATOM 0 HD3 PRO A 33 3.624 11.663 -0.652 1.00 0.00 H new ATOM 547 N VAL A 34 1.873 7.324 -3.652 1.00 0.00 N ATOM 548 CA VAL A 34 1.936 6.806 -5.048 1.00 0.00 C ATOM 549 C VAL A 34 0.817 5.785 -5.282 1.00 0.00 C ATOM 550 O VAL A 34 -0.117 6.043 -6.016 1.00 0.00 O ATOM 551 CB VAL A 34 3.295 6.151 -5.298 1.00 0.00 C ATOM 552 CG1 VAL A 34 3.557 6.082 -6.803 1.00 0.00 C ATOM 553 CG2 VAL A 34 4.390 6.986 -4.630 1.00 0.00 C ATOM 0 H VAL A 34 1.451 6.692 -2.971 1.00 0.00 H new ATOM 0 HA VAL A 34 1.806 7.638 -5.740 1.00 0.00 H new ATOM 0 HB VAL A 34 3.297 5.144 -4.881 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.526 5.615 -6.983 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.775 5.492 -7.282 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.557 7.090 -7.219 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.360 6.522 -4.806 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.387 7.992 -5.050 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.203 7.040 -3.557 1.00 0.00 H new ATOM 563 N LYS A 35 0.894 4.627 -4.677 1.00 0.00 N ATOM 564 CA LYS A 35 -0.182 3.615 -4.896 1.00 0.00 C ATOM 565 C LYS A 35 -0.176 2.576 -3.770 1.00 0.00 C ATOM 566 O LYS A 35 0.572 2.676 -2.818 1.00 0.00 O ATOM 567 CB LYS A 35 0.051 2.914 -6.237 1.00 0.00 C ATOM 568 CG LYS A 35 -0.785 3.596 -7.322 1.00 0.00 C ATOM 569 CD LYS A 35 0.116 3.979 -8.498 1.00 0.00 C ATOM 570 CE LYS A 35 -0.402 3.318 -9.776 1.00 0.00 C ATOM 571 NZ LYS A 35 0.089 1.912 -9.842 1.00 0.00 N ATOM 0 H LYS A 35 1.645 4.341 -4.049 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.148 4.120 -4.902 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.108 2.952 -6.500 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.221 1.861 -6.161 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.577 2.927 -7.660 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -1.270 4.485 -6.917 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.134 5.062 -8.618 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.141 3.663 -8.302 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.492 3.335 -9.791 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.062 3.875 -10.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.263 1.462 -10.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.129 1.907 -9.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.256 1.385 -9.015 1.00 0.00 H new ATOM 585 N ARG A 36 -1.014 1.576 -3.880 1.00 0.00 N ATOM 586 CA ARG A 36 -1.079 0.515 -2.831 1.00 0.00 C ATOM 587 C ARG A 36 -1.737 -0.735 -3.425 1.00 0.00 C ATOM 588 O ARG A 36 -2.373 -0.676 -4.459 1.00 0.00 O ATOM 589 CB ARG A 36 -1.918 1.011 -1.650 1.00 0.00 C ATOM 590 CG ARG A 36 -2.233 -0.159 -0.714 1.00 0.00 C ATOM 591 CD ARG A 36 -2.796 0.375 0.604 1.00 0.00 C ATOM 592 NE ARG A 36 -2.117 -0.301 1.746 1.00 0.00 N ATOM 593 CZ ARG A 36 -2.211 0.198 2.949 1.00 0.00 C ATOM 594 NH1 ARG A 36 -3.332 0.733 3.350 1.00 0.00 N ATOM 595 NH2 ARG A 36 -1.182 0.163 3.751 1.00 0.00 N ATOM 0 H ARG A 36 -1.661 1.449 -4.658 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.072 0.279 -2.487 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -1.378 1.787 -1.108 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.843 1.459 -2.012 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -2.953 -0.830 -1.183 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.331 -0.741 -0.526 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.647 1.453 0.665 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -3.871 0.199 0.650 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.579 -1.153 1.588 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.136 0.762 2.723 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.404 1.122 4.290 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.305 -0.254 3.438 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.254 0.553 4.691 1.00 0.00 H new ATOM 609 N GLY A 37 -1.596 -1.864 -2.784 1.00 0.00 N ATOM 610 CA GLY A 37 -2.223 -3.106 -3.327 1.00 0.00 C ATOM 611 C GLY A 37 -2.358 -4.148 -2.214 1.00 0.00 C ATOM 612 O GLY A 37 -2.161 -3.857 -1.053 1.00 0.00 O ATOM 0 H GLY A 37 -1.078 -1.981 -1.913 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.204 -2.877 -3.744 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.616 -3.505 -4.140 1.00 0.00 H new ATOM 616 N CYS A 38 -2.691 -5.363 -2.560 1.00 0.00 N ATOM 617 CA CYS A 38 -2.831 -6.421 -1.519 1.00 0.00 C ATOM 618 C CYS A 38 -1.468 -7.067 -1.275 1.00 0.00 C ATOM 619 O CYS A 38 -0.472 -6.655 -1.836 1.00 0.00 O ATOM 620 CB CYS A 38 -3.822 -7.485 -1.994 1.00 0.00 C ATOM 621 SG CYS A 38 -5.187 -7.598 -0.811 1.00 0.00 S ATOM 0 H CYS A 38 -2.872 -5.668 -3.517 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.199 -5.976 -0.595 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.202 -7.229 -2.983 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.323 -8.450 -2.084 1.00 0.00 H new ATOM 626 N ILE A 39 -1.406 -8.070 -0.441 1.00 0.00 N ATOM 627 CA ILE A 39 -0.092 -8.719 -0.172 1.00 0.00 C ATOM 628 C ILE A 39 -0.304 -10.123 0.406 1.00 0.00 C ATOM 629 O ILE A 39 -1.356 -10.450 0.917 1.00 0.00 O ATOM 630 CB ILE A 39 0.691 -7.842 0.822 1.00 0.00 C ATOM 631 CG1 ILE A 39 1.681 -6.975 0.055 1.00 0.00 C ATOM 632 CG2 ILE A 39 1.468 -8.696 1.831 1.00 0.00 C ATOM 633 CD1 ILE A 39 2.546 -6.209 1.054 1.00 0.00 C ATOM 0 H ILE A 39 -2.201 -8.465 0.061 1.00 0.00 H new ATOM 0 HA ILE A 39 0.472 -8.817 -1.100 1.00 0.00 H new ATOM 0 HB ILE A 39 -0.026 -7.226 1.365 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.306 -7.595 -0.587 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.149 -6.279 -0.594 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.009 -8.045 2.518 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.772 -9.318 2.393 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.176 -9.332 1.300 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.259 -5.585 0.515 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.911 -5.579 1.677 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.087 -6.915 1.684 1.00 0.00 H new ATOM 645 N ASP A 40 0.712 -10.940 0.343 1.00 0.00 N ATOM 646 CA ASP A 40 0.616 -12.318 0.901 1.00 0.00 C ATOM 647 C ASP A 40 1.648 -12.459 2.024 1.00 0.00 C ATOM 648 O ASP A 40 1.490 -13.245 2.937 1.00 0.00 O ATOM 649 CB ASP A 40 0.910 -13.341 -0.200 1.00 0.00 C ATOM 650 CG ASP A 40 -0.041 -13.112 -1.375 1.00 0.00 C ATOM 651 OD1 ASP A 40 -1.135 -12.624 -1.141 1.00 0.00 O ATOM 652 OD2 ASP A 40 0.340 -13.429 -2.490 1.00 0.00 O ATOM 0 H ASP A 40 1.613 -10.709 -0.075 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.387 -12.496 1.289 1.00 0.00 H new ATOM 0 HB2 ASP A 40 1.944 -13.247 -0.532 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.790 -14.353 0.187 1.00 0.00 H new ATOM 657 N VAL A 41 2.702 -11.689 1.960 1.00 0.00 N ATOM 658 CA VAL A 41 3.753 -11.749 3.014 1.00 0.00 C ATOM 659 C VAL A 41 4.492 -10.408 3.045 1.00 0.00 C ATOM 660 O VAL A 41 4.590 -9.724 2.045 1.00 0.00 O ATOM 661 CB VAL A 41 4.741 -12.871 2.692 1.00 0.00 C ATOM 662 CG1 VAL A 41 5.537 -12.504 1.439 1.00 0.00 C ATOM 663 CG2 VAL A 41 5.701 -13.055 3.871 1.00 0.00 C ATOM 0 H VAL A 41 2.880 -11.015 1.215 1.00 0.00 H new ATOM 0 HA VAL A 41 3.296 -11.946 3.984 1.00 0.00 H new ATOM 0 HB VAL A 41 4.196 -13.799 2.517 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.242 -13.303 1.209 1.00 0.00 H new ATOM 0 HG12 VAL A 41 4.854 -12.370 0.600 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.084 -11.577 1.614 1.00 0.00 H new ATOM 0 HG21 VAL A 41 6.407 -13.854 3.644 1.00 0.00 H new ATOM 0 HG22 VAL A 41 6.247 -12.127 4.044 1.00 0.00 H new ATOM 0 HG23 VAL A 41 5.134 -13.314 4.765 1.00 0.00 H new ATOM 673 N CYS A 42 5.005 -10.017 4.180 1.00 0.00 N ATOM 674 CA CYS A 42 5.724 -8.712 4.255 1.00 0.00 C ATOM 675 C CYS A 42 7.088 -8.904 4.924 1.00 0.00 C ATOM 676 O CYS A 42 7.208 -8.785 6.127 1.00 0.00 O ATOM 677 CB CYS A 42 4.892 -7.723 5.072 1.00 0.00 C ATOM 678 SG CYS A 42 5.883 -6.251 5.432 1.00 0.00 S ATOM 0 H CYS A 42 4.958 -10.541 5.054 1.00 0.00 H new ATOM 0 HA CYS A 42 5.872 -8.325 3.247 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.994 -7.444 4.520 1.00 0.00 H new ATOM 0 HB3 CYS A 42 4.563 -8.189 6.001 1.00 0.00 H new ATOM 683 N PRO A 43 8.080 -9.189 4.119 1.00 0.00 N ATOM 684 CA PRO A 43 9.456 -9.398 4.600 1.00 0.00 C ATOM 685 C PRO A 43 10.132 -8.049 4.877 1.00 0.00 C ATOM 686 O PRO A 43 10.035 -7.508 5.961 1.00 0.00 O ATOM 687 CB PRO A 43 10.135 -10.125 3.437 1.00 0.00 C ATOM 688 CG PRO A 43 9.311 -9.789 2.171 1.00 0.00 C ATOM 689 CD PRO A 43 7.921 -9.333 2.657 1.00 0.00 C ATOM 0 HA PRO A 43 9.508 -9.960 5.532 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.169 -9.798 3.325 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.158 -11.201 3.612 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.795 -9.003 1.591 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.227 -10.660 1.521 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.626 -8.392 2.193 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.152 -10.065 2.410 1.00 0.00 H new ATOM 697 N LYS A 44 10.815 -7.501 3.908 1.00 0.00 N ATOM 698 CA LYS A 44 11.493 -6.194 4.119 1.00 0.00 C ATOM 699 C LYS A 44 11.129 -5.238 2.980 1.00 0.00 C ATOM 700 O LYS A 44 10.248 -5.508 2.188 1.00 0.00 O ATOM 701 CB LYS A 44 13.006 -6.408 4.139 1.00 0.00 C ATOM 702 CG LYS A 44 13.589 -5.778 5.402 1.00 0.00 C ATOM 703 CD LYS A 44 13.637 -6.822 6.519 1.00 0.00 C ATOM 704 CE LYS A 44 15.004 -6.778 7.202 1.00 0.00 C ATOM 705 NZ LYS A 44 15.247 -8.067 7.910 1.00 0.00 N ATOM 0 H LYS A 44 10.932 -7.905 2.979 1.00 0.00 H new ATOM 0 HA LYS A 44 11.171 -5.765 5.068 1.00 0.00 H new ATOM 0 HB2 LYS A 44 13.234 -7.473 4.112 1.00 0.00 H new ATOM 0 HB3 LYS A 44 13.460 -5.962 3.254 1.00 0.00 H new ATOM 0 HG2 LYS A 44 14.591 -5.398 5.202 1.00 0.00 H new ATOM 0 HG3 LYS A 44 12.981 -4.928 5.711 1.00 0.00 H new ATOM 0 HD2 LYS A 44 12.849 -6.628 7.247 1.00 0.00 H new ATOM 0 HD3 LYS A 44 13.455 -7.816 6.110 1.00 0.00 H new ATOM 0 HE2 LYS A 44 15.786 -6.603 6.463 1.00 0.00 H new ATOM 0 HE3 LYS A 44 15.043 -5.949 7.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 16.177 -8.038 8.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 14.507 -8.215 8.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 15.227 -8.849 7.224 1.00 0.00 H new ATOM 719 N ASN A 45 11.802 -4.122 2.890 1.00 0.00 N ATOM 720 CA ASN A 45 11.494 -3.150 1.801 1.00 0.00 C ATOM 721 C ASN A 45 12.675 -3.087 0.829 1.00 0.00 C ATOM 722 O ASN A 45 13.583 -3.891 0.889 1.00 0.00 O ATOM 723 CB ASN A 45 11.257 -1.757 2.398 1.00 0.00 C ATOM 724 CG ASN A 45 10.753 -1.886 3.838 1.00 0.00 C ATOM 725 OD1 ASN A 45 11.530 -1.838 4.772 1.00 0.00 O ATOM 726 ND2 ASN A 45 9.478 -2.048 4.059 1.00 0.00 N ATOM 0 H ASN A 45 12.551 -3.842 3.523 1.00 0.00 H new ATOM 0 HA ASN A 45 10.597 -3.474 1.273 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.182 -1.181 2.378 1.00 0.00 H new ATOM 0 HB3 ASN A 45 10.529 -1.213 1.796 1.00 0.00 H new ATOM 0 HD21 ASN A 45 9.133 -2.134 5.015 1.00 0.00 H new ATOM 0 HD22 ASN A 45 8.826 -2.088 3.276 1.00 0.00 H new ATOM 733 N SER A 46 12.671 -2.135 -0.065 1.00 0.00 N ATOM 734 CA SER A 46 13.796 -2.022 -1.036 1.00 0.00 C ATOM 735 C SER A 46 14.189 -0.551 -1.189 1.00 0.00 C ATOM 736 O SER A 46 13.533 0.333 -0.676 1.00 0.00 O ATOM 737 CB SER A 46 13.359 -2.578 -2.392 1.00 0.00 C ATOM 738 OG SER A 46 14.342 -2.260 -3.368 1.00 0.00 O ATOM 0 H SER A 46 11.939 -1.432 -0.164 1.00 0.00 H new ATOM 0 HA SER A 46 14.651 -2.591 -0.671 1.00 0.00 H new ATOM 0 HB2 SER A 46 13.228 -3.658 -2.330 1.00 0.00 H new ATOM 0 HB3 SER A 46 12.396 -2.156 -2.678 1.00 0.00 H new ATOM 0 HG SER A 46 15.192 -2.684 -3.126 1.00 0.00 H new ATOM 744 N ALA A 47 15.256 -0.281 -1.891 1.00 0.00 N ATOM 745 CA ALA A 47 15.689 1.133 -2.073 1.00 0.00 C ATOM 746 C ALA A 47 15.115 1.679 -3.382 1.00 0.00 C ATOM 747 O ALA A 47 15.735 2.476 -4.058 1.00 0.00 O ATOM 748 CB ALA A 47 17.217 1.195 -2.123 1.00 0.00 C ATOM 0 H ALA A 47 15.846 -0.978 -2.346 1.00 0.00 H new ATOM 0 HA ALA A 47 15.327 1.734 -1.239 1.00 0.00 H new ATOM 0 HB1 ALA A 47 17.535 2.229 -2.256 1.00 0.00 H new ATOM 0 HB2 ALA A 47 17.628 0.806 -1.191 1.00 0.00 H new ATOM 0 HB3 ALA A 47 17.578 0.594 -2.957 1.00 0.00 H new ATOM 754 N LEU A 48 13.936 1.258 -3.746 1.00 0.00 N ATOM 755 CA LEU A 48 13.325 1.755 -5.011 1.00 0.00 C ATOM 756 C LEU A 48 11.839 2.039 -4.785 1.00 0.00 C ATOM 757 O LEU A 48 11.293 2.989 -5.309 1.00 0.00 O ATOM 758 CB LEU A 48 13.481 0.697 -6.105 1.00 0.00 C ATOM 759 CG LEU A 48 14.907 0.142 -6.082 1.00 0.00 C ATOM 760 CD1 LEU A 48 14.928 -1.237 -6.742 1.00 0.00 C ATOM 761 CD2 LEU A 48 15.833 1.088 -6.849 1.00 0.00 C ATOM 0 H LEU A 48 13.369 0.591 -3.222 1.00 0.00 H new ATOM 0 HA LEU A 48 13.827 2.672 -5.319 1.00 0.00 H new ATOM 0 HB2 LEU A 48 12.764 -0.109 -5.951 1.00 0.00 H new ATOM 0 HB3 LEU A 48 13.265 1.133 -7.080 1.00 0.00 H new ATOM 0 HG LEU A 48 15.247 0.056 -5.050 1.00 0.00 H new ATOM 0 HD11 LEU A 48 15.944 -1.633 -6.726 1.00 0.00 H new ATOM 0 HD12 LEU A 48 14.267 -1.911 -6.197 1.00 0.00 H new ATOM 0 HD13 LEU A 48 14.588 -1.152 -7.774 1.00 0.00 H new ATOM 0 HD21 LEU A 48 16.849 0.694 -6.834 1.00 0.00 H new ATOM 0 HD22 LEU A 48 15.492 1.173 -7.881 1.00 0.00 H new ATOM 0 HD23 LEU A 48 15.818 2.072 -6.380 1.00 0.00 H new ATOM 773 N VAL A 49 11.177 1.223 -4.008 1.00 0.00 N ATOM 774 CA VAL A 49 9.727 1.454 -3.755 1.00 0.00 C ATOM 775 C VAL A 49 9.456 1.418 -2.252 1.00 0.00 C ATOM 776 O VAL A 49 9.930 0.549 -1.547 1.00 0.00 O ATOM 777 CB VAL A 49 8.904 0.357 -4.436 1.00 0.00 C ATOM 778 CG1 VAL A 49 9.150 0.390 -5.944 1.00 0.00 C ATOM 779 CG2 VAL A 49 9.315 -1.010 -3.881 1.00 0.00 C ATOM 0 H VAL A 49 11.577 0.410 -3.540 1.00 0.00 H new ATOM 0 HA VAL A 49 9.446 2.428 -4.157 1.00 0.00 H new ATOM 0 HB VAL A 49 7.845 0.526 -4.239 1.00 0.00 H new ATOM 0 HG11 VAL A 49 8.563 -0.392 -6.426 1.00 0.00 H new ATOM 0 HG12 VAL A 49 8.854 1.362 -6.340 1.00 0.00 H new ATOM 0 HG13 VAL A 49 10.209 0.224 -6.144 1.00 0.00 H new ATOM 0 HG21 VAL A 49 8.729 -1.791 -4.366 1.00 0.00 H new ATOM 0 HG22 VAL A 49 10.374 -1.178 -4.075 1.00 0.00 H new ATOM 0 HG23 VAL A 49 9.135 -1.036 -2.806 1.00 0.00 H new ATOM 789 N LYS A 50 8.683 2.344 -1.755 1.00 0.00 N ATOM 790 CA LYS A 50 8.371 2.340 -0.301 1.00 0.00 C ATOM 791 C LYS A 50 7.275 1.307 -0.048 1.00 0.00 C ATOM 792 O LYS A 50 6.102 1.569 -0.235 1.00 0.00 O ATOM 793 CB LYS A 50 7.884 3.724 0.129 1.00 0.00 C ATOM 794 CG LYS A 50 8.701 4.799 -0.593 1.00 0.00 C ATOM 795 CD LYS A 50 8.928 5.985 0.345 1.00 0.00 C ATOM 796 CE LYS A 50 10.288 5.838 1.031 1.00 0.00 C ATOM 797 NZ LYS A 50 10.828 7.187 1.362 1.00 0.00 N ATOM 0 H LYS A 50 8.256 3.099 -2.291 1.00 0.00 H new ATOM 0 HA LYS A 50 9.264 2.090 0.272 1.00 0.00 H new ATOM 0 HB2 LYS A 50 6.826 3.838 -0.105 1.00 0.00 H new ATOM 0 HB3 LYS A 50 7.986 3.838 1.208 1.00 0.00 H new ATOM 0 HG2 LYS A 50 9.658 4.388 -0.915 1.00 0.00 H new ATOM 0 HG3 LYS A 50 8.177 5.127 -1.491 1.00 0.00 H new ATOM 0 HD2 LYS A 50 8.890 6.919 -0.216 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.135 6.029 1.091 1.00 0.00 H new ATOM 0 HE2 LYS A 50 10.187 5.243 1.939 1.00 0.00 H new ATOM 0 HE3 LYS A 50 10.981 5.308 0.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 11.752 7.086 1.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 10.939 7.740 0.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 10.170 7.677 2.001 1.00 0.00 H new ATOM 811 N TYR A 51 7.656 0.127 0.353 1.00 0.00 N ATOM 812 CA TYR A 51 6.652 -0.944 0.601 1.00 0.00 C ATOM 813 C TYR A 51 6.073 -0.804 2.011 1.00 0.00 C ATOM 814 O TYR A 51 6.508 -1.469 2.930 1.00 0.00 O ATOM 815 CB TYR A 51 7.340 -2.306 0.483 1.00 0.00 C ATOM 816 CG TYR A 51 6.843 -3.035 -0.742 1.00 0.00 C ATOM 817 CD1 TYR A 51 7.088 -2.514 -2.018 1.00 0.00 C ATOM 818 CD2 TYR A 51 6.145 -4.240 -0.600 1.00 0.00 C ATOM 819 CE1 TYR A 51 6.634 -3.199 -3.152 1.00 0.00 C ATOM 820 CE2 TYR A 51 5.690 -4.924 -1.733 1.00 0.00 C ATOM 821 CZ TYR A 51 5.934 -4.404 -3.009 1.00 0.00 C ATOM 822 OH TYR A 51 5.486 -5.078 -4.127 1.00 0.00 O ATOM 0 H TYR A 51 8.625 -0.143 0.521 1.00 0.00 H new ATOM 0 HA TYR A 51 5.848 -0.859 -0.130 1.00 0.00 H new ATOM 0 HB2 TYR A 51 8.420 -2.172 0.423 1.00 0.00 H new ATOM 0 HB3 TYR A 51 7.142 -2.901 1.375 1.00 0.00 H new ATOM 0 HD1 TYR A 51 7.627 -1.584 -2.128 1.00 0.00 H new ATOM 0 HD2 TYR A 51 5.957 -4.642 0.385 1.00 0.00 H new ATOM 0 HE1 TYR A 51 6.824 -2.798 -4.137 1.00 0.00 H new ATOM 0 HE2 TYR A 51 5.151 -5.853 -1.623 1.00 0.00 H new ATOM 0 HH TYR A 51 4.547 -4.851 -4.291 1.00 0.00 H new ATOM 832 N VAL A 52 5.088 0.034 2.198 1.00 0.00 N ATOM 833 CA VAL A 52 4.502 0.168 3.565 1.00 0.00 C ATOM 834 C VAL A 52 3.449 -0.926 3.753 1.00 0.00 C ATOM 835 O VAL A 52 2.287 -0.745 3.449 1.00 0.00 O ATOM 836 CB VAL A 52 3.860 1.547 3.736 1.00 0.00 C ATOM 837 CG1 VAL A 52 4.943 2.576 4.064 1.00 0.00 C ATOM 838 CG2 VAL A 52 3.156 1.950 2.442 1.00 0.00 C ATOM 0 H VAL A 52 4.669 0.622 1.478 1.00 0.00 H new ATOM 0 HA VAL A 52 5.288 0.062 4.313 1.00 0.00 H new ATOM 0 HB VAL A 52 3.133 1.508 4.548 1.00 0.00 H new ATOM 0 HG11 VAL A 52 4.487 3.558 4.186 1.00 0.00 H new ATOM 0 HG12 VAL A 52 5.446 2.292 4.988 1.00 0.00 H new ATOM 0 HG13 VAL A 52 5.669 2.612 3.252 1.00 0.00 H new ATOM 0 HG21 VAL A 52 2.700 2.932 2.567 1.00 0.00 H new ATOM 0 HG22 VAL A 52 3.882 1.987 1.629 1.00 0.00 H new ATOM 0 HG23 VAL A 52 2.383 1.219 2.205 1.00 0.00 H new ATOM 848 N CYS A 53 3.859 -2.071 4.235 1.00 0.00 N ATOM 849 CA CYS A 53 2.899 -3.197 4.426 1.00 0.00 C ATOM 850 C CYS A 53 2.216 -3.092 5.793 1.00 0.00 C ATOM 851 O CYS A 53 2.783 -2.605 6.751 1.00 0.00 O ATOM 852 CB CYS A 53 3.658 -4.521 4.336 1.00 0.00 C ATOM 853 SG CYS A 53 4.516 -4.837 5.897 1.00 0.00 S ATOM 0 H CYS A 53 4.821 -2.274 4.505 1.00 0.00 H new ATOM 0 HA CYS A 53 2.135 -3.150 3.650 1.00 0.00 H new ATOM 0 HB2 CYS A 53 2.966 -5.334 4.119 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.375 -4.485 3.516 1.00 0.00 H new ATOM 858 N CYS A 54 1.000 -3.563 5.886 1.00 0.00 N ATOM 859 CA CYS A 54 0.265 -3.516 7.180 1.00 0.00 C ATOM 860 C CYS A 54 -0.906 -4.488 7.127 1.00 0.00 C ATOM 861 O CYS A 54 -1.398 -4.831 6.064 1.00 0.00 O ATOM 862 CB CYS A 54 -0.284 -2.112 7.436 1.00 0.00 C ATOM 863 SG CYS A 54 -1.404 -1.645 6.094 1.00 0.00 S ATOM 0 H CYS A 54 0.482 -3.981 5.113 1.00 0.00 H new ATOM 0 HA CYS A 54 0.954 -3.786 7.980 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -0.811 -2.085 8.390 1.00 0.00 H new ATOM 0 HB3 CYS A 54 0.536 -1.397 7.505 1.00 0.00 H new ATOM 868 N ASN A 55 -1.375 -4.905 8.266 1.00 0.00 N ATOM 869 CA ASN A 55 -2.536 -5.826 8.302 1.00 0.00 C ATOM 870 C ASN A 55 -3.628 -5.185 9.165 1.00 0.00 C ATOM 871 O ASN A 55 -4.506 -5.850 9.674 1.00 0.00 O ATOM 872 CB ASN A 55 -2.103 -7.186 8.877 1.00 0.00 C ATOM 873 CG ASN A 55 -2.259 -7.203 10.401 1.00 0.00 C ATOM 874 OD1 ASN A 55 -1.416 -6.701 11.117 1.00 0.00 O ATOM 875 ND2 ASN A 55 -3.313 -7.765 10.925 1.00 0.00 N ATOM 0 H ASN A 55 -1.001 -4.645 9.178 1.00 0.00 H new ATOM 0 HA ASN A 55 -2.923 -5.997 7.298 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -2.704 -7.981 8.436 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -1.065 -7.386 8.610 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -3.431 -7.784 11.938 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -4.020 -8.186 10.322 1.00 0.00 H new ATOM 882 N THR A 56 -3.570 -3.890 9.339 1.00 0.00 N ATOM 883 CA THR A 56 -4.600 -3.203 10.175 1.00 0.00 C ATOM 884 C THR A 56 -5.885 -3.024 9.359 1.00 0.00 C ATOM 885 O THR A 56 -6.041 -3.601 8.305 1.00 0.00 O ATOM 886 CB THR A 56 -4.072 -1.831 10.602 1.00 0.00 C ATOM 887 OG1 THR A 56 -3.393 -1.226 9.511 1.00 0.00 O ATOM 888 CG2 THR A 56 -3.106 -1.997 11.777 1.00 0.00 C ATOM 0 H THR A 56 -2.857 -3.280 8.940 1.00 0.00 H new ATOM 0 HA THR A 56 -4.813 -3.804 11.059 1.00 0.00 H new ATOM 0 HB THR A 56 -4.906 -1.199 10.907 1.00 0.00 H new ATOM 0 HG1 THR A 56 -3.727 -1.601 8.669 1.00 0.00 H new ATOM 0 HG21 THR A 56 -2.731 -1.020 12.080 1.00 0.00 H new ATOM 0 HG22 THR A 56 -3.628 -2.461 12.614 1.00 0.00 H new ATOM 0 HG23 THR A 56 -2.271 -2.629 11.475 1.00 0.00 H new ATOM 896 N ASP A 57 -6.808 -2.233 9.843 1.00 0.00 N ATOM 897 CA ASP A 57 -8.085 -2.021 9.097 1.00 0.00 C ATOM 898 C ASP A 57 -7.793 -1.351 7.753 1.00 0.00 C ATOM 899 O ASP A 57 -8.599 -1.382 6.844 1.00 0.00 O ATOM 900 CB ASP A 57 -9.010 -1.121 9.919 1.00 0.00 C ATOM 901 CG ASP A 57 -10.109 -1.967 10.566 1.00 0.00 C ATOM 902 OD1 ASP A 57 -9.914 -3.166 10.684 1.00 0.00 O ATOM 903 OD2 ASP A 57 -11.126 -1.401 10.932 1.00 0.00 O ATOM 0 H ASP A 57 -6.732 -1.724 10.724 1.00 0.00 H new ATOM 0 HA ASP A 57 -8.565 -2.984 8.925 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -8.438 -0.600 10.687 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -9.454 -0.358 9.280 1.00 0.00 H new ATOM 908 N ARG A 58 -6.643 -0.753 7.616 1.00 0.00 N ATOM 909 CA ARG A 58 -6.293 -0.093 6.331 1.00 0.00 C ATOM 910 C ARG A 58 -5.585 -1.111 5.440 1.00 0.00 C ATOM 911 O ARG A 58 -4.907 -0.767 4.493 1.00 0.00 O ATOM 912 CB ARG A 58 -5.360 1.090 6.600 1.00 0.00 C ATOM 913 CG ARG A 58 -5.960 1.976 7.694 1.00 0.00 C ATOM 914 CD ARG A 58 -7.365 2.420 7.281 1.00 0.00 C ATOM 915 NE ARG A 58 -7.938 3.302 8.335 1.00 0.00 N ATOM 916 CZ ARG A 58 -7.916 2.926 9.585 1.00 0.00 C ATOM 917 NH1 ARG A 58 -6.876 3.190 10.327 1.00 0.00 N ATOM 918 NH2 ARG A 58 -8.935 2.287 10.093 1.00 0.00 N ATOM 0 H ARG A 58 -5.929 -0.694 8.342 1.00 0.00 H new ATOM 0 HA ARG A 58 -7.195 0.271 5.839 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -4.378 0.730 6.907 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -5.216 1.668 5.687 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -6.002 1.430 8.636 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -5.326 2.847 7.859 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -7.325 2.951 6.330 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -8.004 1.549 7.133 1.00 0.00 H new ATOM 0 HE ARG A 58 -8.348 4.201 8.080 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -6.080 3.690 9.930 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -6.859 2.896 11.304 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -9.749 2.081 9.513 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -8.917 1.993 11.070 1.00 0.00 H new ATOM 932 N CYS A 59 -5.738 -2.369 5.750 1.00 0.00 N ATOM 933 CA CYS A 59 -5.079 -3.430 4.944 1.00 0.00 C ATOM 934 C CYS A 59 -5.809 -4.758 5.169 1.00 0.00 C ATOM 935 O CYS A 59 -6.633 -5.165 4.374 1.00 0.00 O ATOM 936 CB CYS A 59 -3.608 -3.583 5.365 1.00 0.00 C ATOM 937 SG CYS A 59 -3.195 -2.389 6.664 1.00 0.00 S ATOM 0 H CYS A 59 -6.296 -2.708 6.534 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.119 -3.154 3.890 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.429 -4.597 5.724 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.959 -3.431 4.503 1.00 0.00 H new ATOM 942 N ASN A 60 -5.514 -5.438 6.246 1.00 0.00 N ATOM 943 CA ASN A 60 -6.195 -6.738 6.516 1.00 0.00 C ATOM 944 C ASN A 60 -7.252 -6.530 7.607 1.00 0.00 C ATOM 945 O ASN A 60 -7.815 -7.513 8.059 1.00 0.00 O ATOM 946 CB ASN A 60 -5.133 -7.787 6.930 1.00 0.00 C ATOM 947 CG ASN A 60 -5.448 -8.431 8.290 1.00 0.00 C ATOM 948 OD1 ASN A 60 -5.740 -7.750 9.252 1.00 0.00 O ATOM 949 ND2 ASN A 60 -5.397 -9.730 8.407 1.00 0.00 N ATOM 950 OXT ASN A 60 -7.480 -5.389 7.965 1.00 0.00 O ATOM 0 H ASN A 60 -4.833 -5.150 6.948 1.00 0.00 H new ATOM 0 HA ASN A 60 -6.701 -7.107 5.624 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -5.076 -8.564 6.167 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -4.153 -7.311 6.974 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -5.602 -10.170 9.304 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -5.152 -10.305 7.601 1.00 0.00 H new