USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 511 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 0 MET CE :methyl 168:sc= -0.333 (180deg=-0.83) USER MOD Single : A 0 MET N :NH3+ -162:sc= -0.0182 (180deg=-0.335) USER MOD Single : A 2 LYS NZ :NH3+ -170:sc= 0.669 (180deg=0.492) USER MOD Single : A 4 ASN : amide:sc= -1.94! C(o=-1.9!,f=-7.1!) USER MOD Single : A 5 LYS NZ :NH3+ -167:sc= 1.24 (180deg=0.897) 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= -0.0139 USER MOD Single : A 18 LYS NZ :NH3+ -165:sc= 0.155 (180deg=0.036) USER MOD Single : A 19 ASN : amide:sc= -0.318 K(o=-0.32,f=-3.6!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.0424) USER MOD Single : A 24 MET CE :methyl -131:sc= 0 (180deg=-1.1) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl -166:sc= -0.0188 (180deg=-0.279) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 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= 0.685 K(o=0.68,f=-3.7!) USER MOD Single : A 46 SER OG : rot -14:sc= 1.24 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= 0.0675 K(o=0.067,f=-3.9!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -1.37! USER MOD Single : A 60 ASN : amide:sc= -8.81! C(o=-8.8!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 -7.545 11.286 -2.877 1.00 0.00 N ATOM 2 CA MET A 0 -7.423 10.241 -1.875 1.00 0.00 C ATOM 3 C MET A 0 -7.562 8.855 -2.507 1.00 0.00 C ATOM 4 O MET A 0 -8.671 8.345 -2.654 1.00 0.00 O ATOM 5 CB MET A 0 -8.472 10.437 -0.783 1.00 0.00 C ATOM 6 CG MET A 0 -8.305 11.714 0.028 1.00 0.00 C ATOM 7 SD MET A 0 -9.682 12.006 1.157 1.00 0.00 S ATOM 8 CE MET A 0 -9.386 10.739 2.386 1.00 0.00 C ATOM 0 H1 MET A 0 -7.154 12.174 -2.502 1.00 0.00 H new ATOM 0 H2 MET A 0 -7.021 11.010 -3.732 1.00 0.00 H new ATOM 0 H3 MET A 0 -8.548 11.423 -3.115 1.00 0.00 H new ATOM 0 HA MET A 0 -6.431 10.308 -1.429 1.00 0.00 H new ATOM 0 HB2 MET A 0 -9.461 10.439 -1.242 1.00 0.00 H new ATOM 0 HB3 MET A 0 -8.437 9.584 -0.106 1.00 0.00 H new ATOM 0 HG2 MET A 0 -7.378 11.659 0.599 1.00 0.00 H new ATOM 0 HG3 MET A 0 -8.211 12.561 -0.651 1.00 0.00 H new ATOM 0 HE1 MET A 0 -10.018 10.920 3.255 1.00 0.00 H new ATOM 0 HE2 MET A 0 -9.620 9.761 1.965 1.00 0.00 H new ATOM 0 HE3 MET A 0 -8.339 10.762 2.688 1.00 0.00 H new ATOM 21 N LEU A 1 -6.420 8.285 -2.862 1.00 0.00 N ATOM 22 CA LEU A 1 -6.406 7.082 -3.679 1.00 0.00 C ATOM 23 C LEU A 1 -6.940 5.908 -2.858 1.00 0.00 C ATOM 24 O LEU A 1 -7.301 6.074 -1.693 1.00 0.00 O ATOM 25 CB LEU A 1 -4.990 6.795 -4.193 1.00 0.00 C ATOM 26 CG LEU A 1 -4.653 7.413 -5.557 1.00 0.00 C ATOM 27 CD1 LEU A 1 -4.259 8.873 -5.385 1.00 0.00 C ATOM 28 CD2 LEU A 1 -3.527 6.622 -6.207 1.00 0.00 C ATOM 0 H LEU A 1 -5.498 8.633 -2.599 1.00 0.00 H new ATOM 0 HA LEU A 1 -7.048 7.227 -4.548 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -4.273 7.162 -3.459 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -4.856 5.715 -4.258 1.00 0.00 H new ATOM 0 HG LEU A 1 -5.530 7.371 -6.203 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -4.022 9.303 -6.358 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -5.087 9.423 -4.937 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -3.386 8.940 -4.736 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -3.287 7.060 -7.176 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -2.645 6.651 -5.567 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -3.841 5.587 -6.344 1.00 0.00 H new ATOM 40 N LYS A 2 -6.971 4.747 -3.495 1.00 0.00 N ATOM 41 CA LYS A 2 -7.411 3.536 -2.823 1.00 0.00 C ATOM 42 C LYS A 2 -6.272 2.512 -2.832 1.00 0.00 C ATOM 43 O LYS A 2 -5.581 2.355 -3.836 1.00 0.00 O ATOM 44 CB LYS A 2 -8.660 2.963 -3.495 1.00 0.00 C ATOM 45 CG LYS A 2 -9.780 3.973 -3.706 1.00 0.00 C ATOM 46 CD LYS A 2 -10.278 4.531 -2.382 1.00 0.00 C ATOM 47 CE LYS A 2 -11.423 5.513 -2.589 1.00 0.00 C ATOM 48 NZ LYS A 2 -11.000 6.702 -3.378 1.00 0.00 N ATOM 0 H LYS A 2 -6.699 4.619 -4.470 1.00 0.00 H new ATOM 0 HA LYS A 2 -7.672 3.774 -1.792 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -8.378 2.544 -4.461 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -9.039 2.140 -2.889 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -9.423 4.788 -4.336 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -10.605 3.498 -4.236 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -10.609 3.713 -1.742 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -9.458 5.029 -1.864 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -12.244 5.011 -3.101 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -11.803 5.837 -1.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -11.752 7.420 -3.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -10.129 7.098 -2.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -10.823 6.420 -4.363 1.00 0.00 H new ATOM 62 N CYS A 3 -6.115 1.842 -1.699 1.00 0.00 N ATOM 63 CA CYS A 3 -5.148 0.762 -1.598 1.00 0.00 C ATOM 64 C CYS A 3 -5.895 -0.515 -1.210 1.00 0.00 C ATOM 65 O CYS A 3 -6.911 -0.460 -0.520 1.00 0.00 O ATOM 66 CB CYS A 3 -4.032 1.094 -0.605 1.00 0.00 C ATOM 67 SG CYS A 3 -3.168 2.675 -0.923 1.00 0.00 S ATOM 0 H CYS A 3 -6.641 2.026 -0.844 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.657 0.617 -2.561 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.455 1.123 0.399 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.300 0.287 -0.619 1.00 0.00 H new ATOM 73 N ASN A 4 -5.360 -1.638 -1.671 1.00 0.00 N ATOM 74 CA ASN A 4 -6.006 -2.921 -1.450 1.00 0.00 C ATOM 75 C ASN A 4 -5.688 -3.405 -0.034 1.00 0.00 C ATOM 76 O ASN A 4 -4.623 -3.110 0.505 1.00 0.00 O ATOM 77 CB ASN A 4 -5.587 -3.951 -2.483 1.00 0.00 C ATOM 78 CG ASN A 4 -5.991 -3.599 -3.887 1.00 0.00 C ATOM 79 OD1 ASN A 4 -7.059 -3.020 -4.121 1.00 0.00 O ATOM 80 ND2 ASN A 4 -5.184 -4.017 -4.829 1.00 0.00 N ATOM 0 H ASN A 4 -4.487 -1.685 -2.196 1.00 0.00 H new ATOM 0 HA ASN A 4 -7.083 -2.791 -1.558 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.504 -4.070 -2.445 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -6.023 -4.915 -2.220 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -5.425 -3.870 -5.809 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -4.314 -4.489 -4.583 1.00 0.00 H new ATOM 87 N LYS A 5 -6.634 -4.147 0.530 1.00 0.00 N ATOM 88 CA LYS A 5 -6.487 -4.638 1.889 1.00 0.00 C ATOM 89 C LYS A 5 -6.979 -6.084 1.958 1.00 0.00 C ATOM 90 O LYS A 5 -6.184 -7.018 1.875 1.00 0.00 O ATOM 91 CB LYS A 5 -7.256 -3.755 2.873 1.00 0.00 C ATOM 92 CG LYS A 5 -6.709 -2.341 3.010 1.00 0.00 C ATOM 93 CD LYS A 5 -5.289 -2.346 3.555 1.00 0.00 C ATOM 94 CE LYS A 5 -5.167 -3.248 4.775 1.00 0.00 C ATOM 95 NZ LYS A 5 -3.977 -2.910 5.602 1.00 0.00 N ATOM 0 H LYS A 5 -7.503 -4.418 0.070 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.434 -4.603 2.170 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -8.297 -3.699 2.555 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.247 -4.231 3.853 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.726 -1.847 2.039 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -7.353 -1.763 3.673 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.601 -2.684 2.780 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.996 -1.330 3.820 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.068 -3.160 5.383 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.101 -4.287 4.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.804 -3.671 6.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -3.145 -2.803 4.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.149 -2.019 6.109 1.00 0.00 H new ATOM 109 N LEU A 6 -8.288 -6.225 2.113 1.00 0.00 N ATOM 110 CA LEU A 6 -8.892 -7.542 2.219 1.00 0.00 C ATOM 111 C LEU A 6 -9.137 -8.101 0.815 1.00 0.00 C ATOM 112 O LEU A 6 -9.625 -7.391 -0.062 1.00 0.00 O ATOM 113 CB LEU A 6 -10.199 -7.471 3.020 1.00 0.00 C ATOM 114 CG LEU A 6 -10.915 -8.813 3.219 1.00 0.00 C ATOM 115 CD1 LEU A 6 -10.067 -9.734 4.084 1.00 0.00 C ATOM 116 CD2 LEU A 6 -12.276 -8.574 3.857 1.00 0.00 C ATOM 0 H LEU A 6 -8.947 -5.448 2.168 1.00 0.00 H new ATOM 0 HA LEU A 6 -8.215 -8.210 2.751 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -9.984 -7.043 3.999 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -10.879 -6.785 2.515 1.00 0.00 H new ATOM 0 HG LEU A 6 -11.061 -9.294 2.252 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -10.584 -10.684 4.219 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -9.108 -9.909 3.597 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.901 -9.269 5.056 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -12.784 -9.528 3.998 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -12.144 -8.087 4.823 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -12.875 -7.936 3.207 1.00 0.00 H new ATOM 128 N VAL A 7 -8.791 -9.369 0.650 1.00 0.00 N ATOM 129 CA VAL A 7 -9.009 -10.045 -0.617 1.00 0.00 C ATOM 130 C VAL A 7 -10.512 -10.171 -0.872 1.00 0.00 C ATOM 131 O VAL A 7 -11.304 -10.192 0.069 1.00 0.00 O ATOM 132 CB VAL A 7 -8.358 -11.440 -0.644 1.00 0.00 C ATOM 133 CG1 VAL A 7 -6.851 -11.329 -0.470 1.00 0.00 C ATOM 134 CG2 VAL A 7 -8.953 -12.326 0.441 1.00 0.00 C ATOM 0 H VAL A 7 -8.361 -9.946 1.373 1.00 0.00 H new ATOM 0 HA VAL A 7 -8.542 -9.449 -1.401 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.561 -11.895 -1.613 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.408 -12.325 -0.492 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -6.435 -10.729 -1.279 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -6.629 -10.854 0.486 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -8.482 -13.308 0.408 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -8.779 -11.873 1.417 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -10.025 -12.432 0.276 1.00 0.00 H new ATOM 144 N PRO A 8 -10.870 -10.253 -2.181 1.00 0.00 N ATOM 145 CA PRO A 8 -9.867 -10.245 -3.232 1.00 0.00 C ATOM 146 C PRO A 8 -9.463 -8.814 -3.597 1.00 0.00 C ATOM 147 O PRO A 8 -8.281 -8.528 -3.781 1.00 0.00 O ATOM 148 CB PRO A 8 -10.545 -10.970 -4.399 1.00 0.00 C ATOM 149 CG PRO A 8 -11.988 -10.622 -4.264 1.00 0.00 C ATOM 150 CD PRO A 8 -12.229 -10.487 -2.784 1.00 0.00 C ATOM 0 HA PRO A 8 -8.938 -10.732 -2.936 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -10.145 -10.640 -5.358 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -10.389 -12.047 -4.342 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -12.219 -9.693 -4.786 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -12.621 -11.397 -4.696 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -12.903 -9.658 -2.569 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -12.691 -11.387 -2.377 1.00 0.00 H new ATOM 158 N ILE A 9 -10.468 -7.956 -3.685 1.00 0.00 N ATOM 159 CA ILE A 9 -10.281 -6.644 -4.285 1.00 0.00 C ATOM 160 C ILE A 9 -10.522 -5.566 -3.227 1.00 0.00 C ATOM 161 O ILE A 9 -10.147 -4.410 -3.418 1.00 0.00 O ATOM 162 CB ILE A 9 -11.158 -6.493 -5.530 1.00 0.00 C ATOM 163 CG1 ILE A 9 -10.844 -7.585 -6.556 1.00 0.00 C ATOM 164 CG2 ILE A 9 -11.029 -5.089 -6.125 1.00 0.00 C ATOM 165 CD1 ILE A 9 -9.383 -7.515 -7.001 1.00 0.00 C ATOM 0 H ILE A 9 -11.414 -8.142 -3.352 1.00 0.00 H new ATOM 0 HA ILE A 9 -9.254 -6.526 -4.632 1.00 0.00 H new ATOM 0 HB ILE A 9 -12.199 -6.620 -5.234 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -11.050 -8.565 -6.124 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -11.497 -7.474 -7.422 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -11.662 -5.009 -7.008 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -11.341 -4.351 -5.386 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -9.991 -4.906 -6.405 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -9.187 -8.301 -7.730 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -9.187 -6.543 -7.454 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -8.733 -7.650 -6.137 1.00 0.00 H new ATOM 177 N ALA A 10 -11.149 -5.982 -2.136 1.00 0.00 N ATOM 178 CA ALA A 10 -11.573 -5.042 -1.114 1.00 0.00 C ATOM 179 C ALA A 10 -10.447 -4.037 -0.851 1.00 0.00 C ATOM 180 O ALA A 10 -9.287 -4.423 -0.718 1.00 0.00 O ATOM 181 CB ALA A 10 -11.976 -5.807 0.148 1.00 0.00 C ATOM 0 H ALA A 10 -11.373 -6.957 -1.938 1.00 0.00 H new ATOM 0 HA ALA A 10 -12.445 -4.480 -1.448 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -12.294 -5.101 0.915 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -12.797 -6.485 -0.084 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -11.124 -6.380 0.513 1.00 0.00 H new ATOM 187 N TYR A 11 -10.831 -2.773 -0.784 1.00 0.00 N ATOM 188 CA TYR A 11 -9.858 -1.700 -0.657 1.00 0.00 C ATOM 189 C TYR A 11 -10.282 -0.696 0.416 1.00 0.00 C ATOM 190 O TYR A 11 -11.453 -0.645 0.794 1.00 0.00 O ATOM 191 CB TYR A 11 -9.669 -0.992 -2.001 1.00 0.00 C ATOM 192 CG TYR A 11 -10.937 -0.383 -2.557 1.00 0.00 C ATOM 193 CD1 TYR A 11 -11.303 0.917 -2.238 1.00 0.00 C ATOM 194 CD2 TYR A 11 -11.764 -1.110 -3.401 1.00 0.00 C ATOM 195 CE1 TYR A 11 -12.460 1.477 -2.743 1.00 0.00 C ATOM 196 CE2 TYR A 11 -12.922 -0.559 -3.912 1.00 0.00 C ATOM 197 CZ TYR A 11 -13.268 0.736 -3.580 1.00 0.00 C ATOM 198 OH TYR A 11 -14.421 1.289 -4.088 1.00 0.00 O ATOM 0 H TYR A 11 -11.803 -2.466 -0.815 1.00 0.00 H new ATOM 0 HA TYR A 11 -8.908 -2.140 -0.353 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -8.921 -0.207 -1.885 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -9.273 -1.705 -2.724 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -10.672 1.501 -1.584 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -11.498 -2.123 -3.662 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -12.731 2.490 -2.484 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -13.555 -1.138 -4.568 1.00 0.00 H new ATOM 0 HH TYR A 11 -14.873 0.634 -4.660 1.00 0.00 H new ATOM 208 N LYS A 12 -9.311 0.076 0.876 1.00 0.00 N ATOM 209 CA LYS A 12 -9.583 1.119 1.852 1.00 0.00 C ATOM 210 C LYS A 12 -9.139 2.469 1.286 1.00 0.00 C ATOM 211 O LYS A 12 -8.262 2.528 0.426 1.00 0.00 O ATOM 212 CB LYS A 12 -8.873 0.825 3.174 1.00 0.00 C ATOM 213 CG LYS A 12 -9.504 -0.294 3.992 1.00 0.00 C ATOM 214 CD LYS A 12 -8.888 -0.379 5.381 1.00 0.00 C ATOM 215 CE LYS A 12 -9.564 -1.451 6.222 1.00 0.00 C ATOM 216 NZ LYS A 12 -9.038 -1.481 7.615 1.00 0.00 N ATOM 0 H LYS A 12 -8.334 0.002 0.592 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.654 1.150 2.053 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.835 0.565 2.965 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.859 1.734 3.775 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -10.577 -0.124 4.078 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.372 -1.244 3.475 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.824 -0.598 5.296 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.976 0.586 5.880 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.639 -1.270 6.244 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.414 -2.425 5.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.525 -2.225 8.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.017 -1.679 7.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.204 -0.560 8.069 1.00 0.00 H new ATOM 230 N THR A 13 -9.764 3.522 1.795 1.00 0.00 N ATOM 231 CA THR A 13 -9.504 4.860 1.290 1.00 0.00 C ATOM 232 C THR A 13 -8.279 5.461 1.978 1.00 0.00 C ATOM 233 O THR A 13 -8.195 5.473 3.204 1.00 0.00 O ATOM 234 CB THR A 13 -10.716 5.788 1.496 1.00 0.00 C ATOM 235 OG1 THR A 13 -11.863 5.235 0.838 1.00 0.00 O ATOM 236 CG2 THR A 13 -10.430 7.172 0.934 1.00 0.00 C ATOM 0 H THR A 13 -10.448 3.476 2.550 1.00 0.00 H new ATOM 0 HA THR A 13 -9.315 4.774 0.220 1.00 0.00 H new ATOM 0 HB THR A 13 -10.910 5.875 2.565 1.00 0.00 H new ATOM 0 HG1 THR A 13 -12.633 5.826 0.972 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.297 7.814 1.089 1.00 0.00 H new ATOM 0 HG22 THR A 13 -9.566 7.600 1.443 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.221 7.095 -0.133 1.00 0.00 H new ATOM 244 N CYS A 14 -7.358 5.945 1.158 1.00 0.00 N ATOM 245 CA CYS A 14 -6.137 6.543 1.673 1.00 0.00 C ATOM 246 C CYS A 14 -6.501 7.856 2.367 1.00 0.00 C ATOM 247 O CYS A 14 -7.408 8.563 1.930 1.00 0.00 O ATOM 248 CB CYS A 14 -5.098 6.751 0.567 1.00 0.00 C ATOM 249 SG CYS A 14 -4.401 5.208 -0.129 1.00 0.00 S ATOM 0 H CYS A 14 -7.432 5.936 0.141 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.675 5.868 2.393 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.556 7.323 -0.240 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.282 7.356 0.963 1.00 0.00 H new ATOM 255 N PRO A 15 -5.755 8.151 3.465 1.00 0.00 N ATOM 256 CA PRO A 15 -6.000 9.362 4.233 1.00 0.00 C ATOM 257 C PRO A 15 -5.457 10.592 3.502 1.00 0.00 C ATOM 258 O PRO A 15 -4.519 10.486 2.712 1.00 0.00 O ATOM 259 CB PRO A 15 -5.281 9.111 5.562 1.00 0.00 C ATOM 260 CG PRO A 15 -4.148 8.210 5.207 1.00 0.00 C ATOM 261 CD PRO A 15 -4.671 7.324 4.109 1.00 0.00 C ATOM 0 HA PRO A 15 -7.060 9.568 4.380 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -4.925 10.042 6.003 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -5.945 8.646 6.291 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.282 8.781 4.872 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -3.829 7.622 6.068 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -3.888 7.066 3.396 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -5.064 6.387 4.504 1.00 0.00 H new ATOM 269 N GLU A 16 -6.065 11.732 3.796 1.00 0.00 N ATOM 270 CA GLU A 16 -5.654 12.981 3.178 1.00 0.00 C ATOM 271 C GLU A 16 -4.172 13.244 3.451 1.00 0.00 C ATOM 272 O GLU A 16 -3.705 13.084 4.578 1.00 0.00 O ATOM 273 CB GLU A 16 -6.507 14.142 3.692 1.00 0.00 C ATOM 274 CG GLU A 16 -6.171 15.492 3.075 1.00 0.00 C ATOM 275 CD GLU A 16 -7.082 16.571 3.589 1.00 0.00 C ATOM 276 OE1 GLU A 16 -7.939 16.269 4.385 1.00 0.00 O ATOM 277 OE2 GLU A 16 -6.852 17.715 3.275 1.00 0.00 O ATOM 0 H GLU A 16 -6.839 11.817 4.454 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.801 12.899 2.101 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.556 13.919 3.499 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -6.390 14.212 4.773 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.136 15.749 3.300 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.255 15.429 1.990 1.00 0.00 H new ATOM 285 N GLY A 17 -3.471 13.644 2.400 1.00 0.00 N ATOM 286 CA GLY A 17 -2.047 13.909 2.505 1.00 0.00 C ATOM 287 C GLY A 17 -1.229 12.707 2.030 1.00 0.00 C ATOM 288 O GLY A 17 -0.042 12.838 1.730 1.00 0.00 O ATOM 0 H GLY A 17 -3.864 13.791 1.470 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.792 14.785 1.909 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.792 14.141 3.539 1.00 0.00 H new ATOM 292 N LYS A 18 -1.894 11.562 1.975 1.00 0.00 N ATOM 293 CA LYS A 18 -1.280 10.366 1.427 1.00 0.00 C ATOM 294 C LYS A 18 -1.832 10.108 0.024 1.00 0.00 C ATOM 295 O LYS A 18 -2.975 10.454 -0.269 1.00 0.00 O ATOM 296 CB LYS A 18 -1.527 9.161 2.336 1.00 0.00 C ATOM 297 CG LYS A 18 -1.149 9.386 3.794 1.00 0.00 C ATOM 298 CD LYS A 18 0.319 9.759 3.934 1.00 0.00 C ATOM 299 CE LYS A 18 0.723 9.880 5.396 1.00 0.00 C ATOM 300 NZ LYS A 18 2.075 10.482 5.551 1.00 0.00 N ATOM 0 H LYS A 18 -2.852 11.438 2.301 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.202 10.517 1.365 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.582 8.892 2.284 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.962 8.311 1.954 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.769 10.178 4.214 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.353 8.482 4.368 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.936 9.005 3.445 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.506 10.704 3.424 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.009 10.490 5.925 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.710 8.893 5.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.419 10.318 6.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.730 10.044 4.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.022 11.505 5.371 1.00 0.00 H new ATOM 314 N ASN A 19 -0.994 9.507 -0.808 1.00 0.00 N ATOM 315 CA ASN A 19 -1.271 9.443 -2.231 1.00 0.00 C ATOM 316 C ASN A 19 -0.991 8.025 -2.737 1.00 0.00 C ATOM 317 O ASN A 19 -1.824 7.431 -3.422 1.00 0.00 O ATOM 318 CB ASN A 19 -0.463 10.465 -3.010 1.00 0.00 C ATOM 319 CG ASN A 19 -0.769 10.483 -4.483 1.00 0.00 C ATOM 320 OD1 ASN A 19 -0.434 9.548 -5.219 1.00 0.00 O ATOM 321 ND2 ASN A 19 -1.330 11.579 -4.929 1.00 0.00 N ATOM 0 H ASN A 19 -0.123 9.060 -0.523 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.322 9.685 -2.390 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.652 11.456 -2.597 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.598 10.258 -2.871 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.510 11.690 -5.927 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.587 12.321 -4.279 1.00 0.00 H new ATOM 328 N LEU A 20 0.182 7.525 -2.381 1.00 0.00 N ATOM 329 CA LEU A 20 0.685 6.300 -2.978 1.00 0.00 C ATOM 330 C LEU A 20 0.155 5.100 -2.191 1.00 0.00 C ATOM 331 O LEU A 20 -0.213 5.232 -1.025 1.00 0.00 O ATOM 332 CB LEU A 20 2.219 6.304 -3.007 1.00 0.00 C ATOM 333 CG LEU A 20 2.858 7.582 -3.564 1.00 0.00 C ATOM 334 CD1 LEU A 20 4.376 7.486 -3.482 1.00 0.00 C ATOM 335 CD2 LEU A 20 2.408 7.791 -5.002 1.00 0.00 C ATOM 0 H LEU A 20 0.799 7.946 -1.686 1.00 0.00 H new ATOM 0 HA LEU A 20 0.336 6.230 -4.008 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.586 6.146 -1.993 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.557 5.457 -3.604 1.00 0.00 H new ATOM 0 HG LEU A 20 2.538 8.437 -2.969 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.820 8.398 -3.880 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.677 7.360 -2.442 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.719 6.631 -4.065 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.863 8.699 -5.397 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.716 6.938 -5.607 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.323 7.885 -5.034 1.00 0.00 H new ATOM 347 N CYS A 21 0.134 3.957 -2.861 1.00 0.00 N ATOM 348 CA CYS A 21 -0.161 2.702 -2.189 1.00 0.00 C ATOM 349 C CYS A 21 1.109 1.851 -2.179 1.00 0.00 C ATOM 350 O CYS A 21 1.803 1.754 -3.190 1.00 0.00 O ATOM 351 CB CYS A 21 -1.242 2.075 -3.071 1.00 0.00 C ATOM 352 SG CYS A 21 -2.872 2.840 -2.916 1.00 0.00 S ATOM 0 H CYS A 21 0.316 3.873 -3.861 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.489 2.806 -1.155 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.924 2.135 -4.112 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.326 1.017 -2.824 1.00 0.00 H new ATOM 358 N TYR A 22 1.376 1.257 -1.026 1.00 0.00 N ATOM 359 CA TYR A 22 2.545 0.406 -0.875 1.00 0.00 C ATOM 360 C TYR A 22 2.147 -0.990 -0.389 1.00 0.00 C ATOM 361 O TYR A 22 1.081 -1.167 0.195 1.00 0.00 O ATOM 362 CB TYR A 22 3.544 1.040 0.094 1.00 0.00 C ATOM 363 CG TYR A 22 3.094 1.022 1.539 1.00 0.00 C ATOM 364 CD1 TYR A 22 3.397 -0.050 2.365 1.00 0.00 C ATOM 365 CD2 TYR A 22 2.368 2.078 2.070 1.00 0.00 C ATOM 366 CE1 TYR A 22 2.988 -0.073 3.685 1.00 0.00 C ATOM 367 CE2 TYR A 22 1.955 2.066 3.389 1.00 0.00 C ATOM 368 CZ TYR A 22 2.266 0.989 4.193 1.00 0.00 C ATOM 369 OH TYR A 22 1.857 0.973 5.507 1.00 0.00 O ATOM 0 H TYR A 22 0.803 1.348 -0.187 1.00 0.00 H new ATOM 0 HA TYR A 22 3.019 0.305 -1.851 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.496 0.515 0.014 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.723 2.072 -0.208 1.00 0.00 H new ATOM 0 HD1 TYR A 22 3.962 -0.881 1.970 1.00 0.00 H new ATOM 0 HD2 TYR A 22 2.122 2.922 1.443 1.00 0.00 H new ATOM 0 HE1 TYR A 22 3.231 -0.916 4.315 1.00 0.00 H new ATOM 0 HE2 TYR A 22 1.391 2.896 3.788 1.00 0.00 H new ATOM 0 HH TYR A 22 1.362 1.795 5.705 1.00 0.00 H new ATOM 379 N LYS A 23 3.028 -1.944 -0.652 1.00 0.00 N ATOM 380 CA LYS A 23 2.844 -3.292 -0.140 1.00 0.00 C ATOM 381 C LYS A 23 4.139 -3.760 0.529 1.00 0.00 C ATOM 382 O LYS A 23 5.231 -3.374 0.117 1.00 0.00 O ATOM 383 CB LYS A 23 2.437 -4.248 -1.263 1.00 0.00 C ATOM 384 CG LYS A 23 3.417 -4.307 -2.426 1.00 0.00 C ATOM 385 CD LYS A 23 3.013 -5.370 -3.437 1.00 0.00 C ATOM 386 CE LYS A 23 1.543 -5.249 -3.810 1.00 0.00 C ATOM 387 NZ LYS A 23 1.154 -6.230 -4.860 1.00 0.00 N ATOM 0 H LYS A 23 3.870 -1.811 -1.212 1.00 0.00 H new ATOM 0 HA LYS A 23 2.041 -3.288 0.598 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.324 -5.250 -0.848 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.460 -3.948 -1.642 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.462 -3.334 -2.916 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.418 -4.521 -2.050 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.627 -5.275 -4.333 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.205 -6.360 -3.023 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.929 -5.405 -2.923 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.340 -4.238 -4.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.318 -5.879 -5.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.941 -6.354 -5.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.930 -7.143 -4.416 1.00 0.00 H new ATOM 401 N MET A 24 3.971 -4.586 1.550 1.00 0.00 N ATOM 402 CA MET A 24 5.104 -5.027 2.348 1.00 0.00 C ATOM 403 C MET A 24 5.335 -6.531 2.186 1.00 0.00 C ATOM 404 O MET A 24 4.390 -7.318 2.245 1.00 0.00 O ATOM 405 CB MET A 24 4.879 -4.677 3.818 1.00 0.00 C ATOM 406 CG MET A 24 4.815 -3.183 4.106 1.00 0.00 C ATOM 407 SD MET A 24 4.689 -2.821 5.869 1.00 0.00 S ATOM 408 CE MET A 24 2.964 -3.193 6.168 1.00 0.00 C ATOM 0 H MET A 24 3.069 -4.962 1.844 1.00 0.00 H new ATOM 0 HA MET A 24 5.995 -4.509 1.994 1.00 0.00 H new ATOM 0 HB2 MET A 24 3.950 -5.139 4.151 1.00 0.00 H new ATOM 0 HB3 MET A 24 5.682 -5.115 4.410 1.00 0.00 H new ATOM 0 HG2 MET A 24 5.705 -2.701 3.703 1.00 0.00 H new ATOM 0 HG3 MET A 24 3.957 -2.753 3.588 1.00 0.00 H new ATOM 0 HE1 MET A 24 2.503 -2.369 6.714 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.451 -3.329 5.216 1.00 0.00 H new ATOM 0 HE3 MET A 24 2.886 -4.107 6.757 1.00 0.00 H new ATOM 418 N PHE A 25 6.594 -6.886 1.989 1.00 0.00 N ATOM 419 CA PHE A 25 6.982 -8.286 1.947 1.00 0.00 C ATOM 420 C PHE A 25 7.845 -8.655 3.154 1.00 0.00 C ATOM 421 O PHE A 25 8.293 -7.779 3.892 1.00 0.00 O ATOM 422 CB PHE A 25 7.801 -8.484 0.669 1.00 0.00 C ATOM 423 CG PHE A 25 7.038 -8.161 -0.617 1.00 0.00 C ATOM 424 CD1 PHE A 25 6.922 -6.871 -1.033 1.00 0.00 C ATOM 425 CD2 PHE A 25 6.476 -9.164 -1.345 1.00 0.00 C ATOM 426 CE1 PHE A 25 6.214 -6.571 -2.227 1.00 0.00 C ATOM 427 CE2 PHE A 25 5.768 -8.864 -2.539 1.00 0.00 C ATOM 428 CZ PHE A 25 5.651 -7.573 -2.956 1.00 0.00 C ATOM 0 H PHE A 25 7.362 -6.228 1.856 1.00 0.00 H new ATOM 0 HA PHE A 25 6.094 -8.918 1.965 1.00 0.00 H new ATOM 0 HB2 PHE A 25 8.690 -7.856 0.719 1.00 0.00 H new ATOM 0 HB3 PHE A 25 8.143 -9.518 0.626 1.00 0.00 H new ATOM 0 HD1 PHE A 25 7.368 -6.075 -0.455 1.00 0.00 H new ATOM 0 HD2 PHE A 25 6.568 -10.188 -1.015 1.00 0.00 H new ATOM 0 HE1 PHE A 25 6.122 -5.547 -2.557 1.00 0.00 H new ATOM 0 HE2 PHE A 25 5.322 -9.660 -3.117 1.00 0.00 H new ATOM 0 HZ PHE A 25 5.112 -7.345 -3.864 1.00 0.00 H new ATOM 438 N MET A 26 8.053 -9.953 3.318 1.00 0.00 N ATOM 439 CA MET A 26 9.114 -10.436 4.186 1.00 0.00 C ATOM 440 C MET A 26 10.180 -11.184 3.384 1.00 0.00 C ATOM 441 O MET A 26 9.860 -11.891 2.427 1.00 0.00 O ATOM 442 CB MET A 26 8.533 -11.337 5.273 1.00 0.00 C ATOM 443 CG MET A 26 7.566 -10.639 6.220 1.00 0.00 C ATOM 444 SD MET A 26 6.896 -11.750 7.472 1.00 0.00 S ATOM 445 CE MET A 26 5.833 -10.633 8.383 1.00 0.00 C ATOM 0 H MET A 26 7.506 -10.685 2.865 1.00 0.00 H new ATOM 0 HA MET A 26 9.590 -9.576 4.658 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.018 -12.172 4.798 1.00 0.00 H new ATOM 0 HB3 MET A 26 9.353 -11.757 5.856 1.00 0.00 H new ATOM 0 HG2 MET A 26 8.078 -9.811 6.711 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.746 -10.210 5.644 1.00 0.00 H new ATOM 0 HE1 MET A 26 5.346 -11.175 9.194 1.00 0.00 H new ATOM 0 HE2 MET A 26 6.429 -9.820 8.797 1.00 0.00 H new ATOM 0 HE3 MET A 26 5.076 -10.224 7.714 1.00 0.00 H new ATOM 455 N MET A 27 11.423 -11.006 3.803 1.00 0.00 N ATOM 456 CA MET A 27 12.550 -11.532 3.049 1.00 0.00 C ATOM 457 C MET A 27 12.315 -12.992 2.658 1.00 0.00 C ATOM 458 O MET A 27 12.802 -13.448 1.623 1.00 0.00 O ATOM 459 CB MET A 27 13.834 -11.397 3.864 1.00 0.00 C ATOM 460 CG MET A 27 14.399 -9.984 3.921 1.00 0.00 C ATOM 461 SD MET A 27 14.792 -9.326 2.289 1.00 0.00 S ATOM 462 CE MET A 27 16.171 -10.370 1.827 1.00 0.00 C ATOM 0 H MET A 27 11.676 -10.505 4.655 1.00 0.00 H new ATOM 0 HA MET A 27 12.651 -10.951 2.132 1.00 0.00 H new ATOM 0 HB2 MET A 27 13.642 -11.739 4.881 1.00 0.00 H new ATOM 0 HB3 MET A 27 14.589 -12.060 3.442 1.00 0.00 H new ATOM 0 HG2 MET A 27 13.678 -9.328 4.409 1.00 0.00 H new ATOM 0 HG3 MET A 27 15.299 -9.981 4.536 1.00 0.00 H new ATOM 0 HE1 MET A 27 16.683 -9.938 0.967 1.00 0.00 H new ATOM 0 HE2 MET A 27 16.867 -10.445 2.663 1.00 0.00 H new ATOM 0 HE3 MET A 27 15.805 -11.364 1.569 1.00 0.00 H new ATOM 472 N SER A 28 11.567 -13.686 3.503 1.00 0.00 N ATOM 473 CA SER A 28 11.098 -15.019 3.169 1.00 0.00 C ATOM 474 C SER A 28 10.214 -14.967 1.921 1.00 0.00 C ATOM 475 O SER A 28 10.649 -15.329 0.832 1.00 0.00 O ATOM 476 CB SER A 28 10.345 -15.621 4.339 1.00 0.00 C ATOM 477 OG SER A 28 9.867 -16.906 4.053 1.00 0.00 O ATOM 0 H SER A 28 11.274 -13.349 4.420 1.00 0.00 H new ATOM 0 HA SER A 28 11.958 -15.654 2.956 1.00 0.00 H new ATOM 0 HB2 SER A 28 11.001 -15.664 5.208 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.508 -14.974 4.603 1.00 0.00 H new ATOM 0 HG SER A 28 9.390 -17.259 4.833 1.00 0.00 H new ATOM 483 N ASP A 29 8.987 -14.508 2.124 1.00 0.00 N ATOM 484 CA ASP A 29 8.002 -14.507 1.057 1.00 0.00 C ATOM 485 C ASP A 29 8.115 -13.201 0.267 1.00 0.00 C ATOM 486 O ASP A 29 7.380 -12.249 0.523 1.00 0.00 O ATOM 487 CB ASP A 29 6.588 -14.680 1.619 1.00 0.00 C ATOM 488 CG ASP A 29 5.506 -14.838 0.561 1.00 0.00 C ATOM 489 OD1 ASP A 29 5.840 -14.888 -0.600 1.00 0.00 O ATOM 490 OD2 ASP A 29 4.377 -15.065 0.924 1.00 0.00 O ATOM 0 H ASP A 29 8.653 -14.134 3.012 1.00 0.00 H new ATOM 0 HA ASP A 29 8.197 -15.348 0.391 1.00 0.00 H new ATOM 0 HB2 ASP A 29 6.573 -15.554 2.270 1.00 0.00 H new ATOM 0 HB3 ASP A 29 6.349 -13.817 2.240 1.00 0.00 H new ATOM 496 N LEU A 30 9.045 -13.198 -0.679 1.00 0.00 N ATOM 497 CA LEU A 30 9.184 -12.071 -1.584 1.00 0.00 C ATOM 498 C LEU A 30 8.091 -12.140 -2.651 1.00 0.00 C ATOM 499 O LEU A 30 7.769 -11.134 -3.281 1.00 0.00 O ATOM 500 CB LEU A 30 10.579 -12.064 -2.225 1.00 0.00 C ATOM 501 CG LEU A 30 11.646 -11.274 -1.457 1.00 0.00 C ATOM 502 CD1 LEU A 30 11.117 -10.879 -0.085 1.00 0.00 C ATOM 503 CD2 LEU A 30 12.906 -12.116 -1.327 1.00 0.00 C ATOM 0 H LEU A 30 9.708 -13.957 -0.837 1.00 0.00 H new ATOM 0 HA LEU A 30 9.072 -11.142 -1.024 1.00 0.00 H new ATOM 0 HB2 LEU A 30 10.918 -13.095 -2.330 1.00 0.00 H new ATOM 0 HB3 LEU A 30 10.497 -11.651 -3.230 1.00 0.00 H new ATOM 0 HG LEU A 30 11.888 -10.363 -2.004 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.882 -10.319 0.452 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.228 -10.259 -0.202 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.862 -11.776 0.479 1.00 0.00 H new ATOM 0 HD21 LEU A 30 13.664 -11.554 -0.781 1.00 0.00 H new ATOM 0 HD22 LEU A 30 12.676 -13.034 -0.787 1.00 0.00 H new ATOM 0 HD23 LEU A 30 13.282 -12.363 -2.320 1.00 0.00 H new ATOM 515 N THR A 31 7.549 -13.336 -2.822 1.00 0.00 N ATOM 516 CA THR A 31 6.625 -13.592 -3.913 1.00 0.00 C ATOM 517 C THR A 31 5.286 -12.899 -3.651 1.00 0.00 C ATOM 518 O THR A 31 4.721 -12.274 -4.546 1.00 0.00 O ATOM 519 CB THR A 31 6.389 -15.100 -4.115 1.00 0.00 C ATOM 520 OG1 THR A 31 7.634 -15.745 -4.418 1.00 0.00 O ATOM 521 CG2 THR A 31 5.409 -15.339 -5.254 1.00 0.00 C ATOM 0 H THR A 31 7.732 -14.140 -2.222 1.00 0.00 H new ATOM 0 HA THR A 31 7.075 -13.190 -4.821 1.00 0.00 H new ATOM 0 HB THR A 31 5.971 -15.513 -3.197 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.483 -16.705 -4.545 1.00 0.00 H new ATOM 0 HG21 THR A 31 5.254 -16.410 -5.382 1.00 0.00 H new ATOM 0 HG22 THR A 31 4.458 -14.860 -5.022 1.00 0.00 H new ATOM 0 HG23 THR A 31 5.812 -14.918 -6.175 1.00 0.00 H new ATOM 529 N ILE A 32 4.817 -13.033 -2.420 1.00 0.00 N ATOM 530 CA ILE A 32 3.504 -12.528 -2.059 1.00 0.00 C ATOM 531 C ILE A 32 3.634 -11.600 -0.849 1.00 0.00 C ATOM 532 O ILE A 32 4.179 -11.991 0.182 1.00 0.00 O ATOM 533 CB ILE A 32 2.519 -13.667 -1.738 1.00 0.00 C ATOM 534 CG1 ILE A 32 2.255 -14.512 -2.987 1.00 0.00 C ATOM 535 CG2 ILE A 32 1.218 -13.106 -1.186 1.00 0.00 C ATOM 536 CD1 ILE A 32 1.575 -13.754 -4.105 1.00 0.00 C ATOM 0 H ILE A 32 5.324 -13.485 -1.659 1.00 0.00 H new ATOM 0 HA ILE A 32 3.106 -11.980 -2.913 1.00 0.00 H new ATOM 0 HB ILE A 32 2.966 -14.307 -0.977 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.202 -14.908 -3.353 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.637 -15.367 -2.712 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.534 -13.925 -0.965 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.421 -12.546 -0.273 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.765 -12.444 -1.924 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.422 -14.419 -4.955 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.611 -13.381 -3.758 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.201 -12.915 -4.409 1.00 0.00 H new ATOM 548 N PRO A 33 3.109 -10.357 -1.019 1.00 0.00 N ATOM 549 CA PRO A 33 3.132 -9.379 0.058 1.00 0.00 C ATOM 550 C PRO A 33 2.143 -9.758 1.161 1.00 0.00 C ATOM 551 O PRO A 33 1.210 -10.525 0.928 1.00 0.00 O ATOM 552 CB PRO A 33 2.762 -8.061 -0.629 1.00 0.00 C ATOM 553 CG PRO A 33 1.910 -8.469 -1.782 1.00 0.00 C ATOM 554 CD PRO A 33 2.482 -9.779 -2.257 1.00 0.00 C ATOM 0 HA PRO A 33 4.099 -9.315 0.558 1.00 0.00 H new ATOM 0 HB2 PRO A 33 2.223 -7.398 0.048 1.00 0.00 H new ATOM 0 HB3 PRO A 33 3.650 -7.524 -0.962 1.00 0.00 H new ATOM 0 HG2 PRO A 33 0.868 -8.581 -1.481 1.00 0.00 H new ATOM 0 HG3 PRO A 33 1.934 -7.720 -2.573 1.00 0.00 H new ATOM 0 HD2 PRO A 33 1.708 -10.433 -2.658 1.00 0.00 H new ATOM 0 HD3 PRO A 33 3.217 -9.633 -3.048 1.00 0.00 H new ATOM 562 N VAL A 34 2.379 -9.201 2.338 1.00 0.00 N ATOM 563 CA VAL A 34 1.718 -9.681 3.540 1.00 0.00 C ATOM 564 C VAL A 34 0.731 -8.621 4.033 1.00 0.00 C ATOM 565 O VAL A 34 -0.320 -8.951 4.581 1.00 0.00 O ATOM 566 CB VAL A 34 2.725 -10.012 4.658 1.00 0.00 C ATOM 567 CG1 VAL A 34 3.743 -11.032 4.171 1.00 0.00 C ATOM 568 CG2 VAL A 34 3.424 -8.749 5.136 1.00 0.00 C ATOM 0 H VAL A 34 3.019 -8.421 2.486 1.00 0.00 H new ATOM 0 HA VAL A 34 1.191 -10.601 3.289 1.00 0.00 H new ATOM 0 HB VAL A 34 2.179 -10.442 5.498 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.447 -11.255 4.973 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.229 -11.946 3.875 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.284 -10.627 3.316 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.132 -9.001 5.926 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.958 -8.291 4.303 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.684 -8.048 5.522 1.00 0.00 H new ATOM 578 N LYS A 35 1.104 -7.368 3.817 1.00 0.00 N ATOM 579 CA LYS A 35 0.263 -6.255 4.231 1.00 0.00 C ATOM 580 C LYS A 35 0.484 -5.075 3.281 1.00 0.00 C ATOM 581 O LYS A 35 1.580 -4.898 2.750 1.00 0.00 O ATOM 582 CB LYS A 35 0.565 -5.853 5.675 1.00 0.00 C ATOM 583 CG LYS A 35 -0.084 -6.744 6.725 1.00 0.00 C ATOM 584 CD LYS A 35 -0.067 -6.087 8.097 1.00 0.00 C ATOM 585 CE LYS A 35 -1.164 -5.040 8.224 1.00 0.00 C ATOM 586 NZ LYS A 35 -1.299 -4.543 9.621 1.00 0.00 N ATOM 0 H LYS A 35 1.976 -7.098 3.361 1.00 0.00 H new ATOM 0 HA LYS A 35 -0.782 -6.561 4.186 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.645 -5.864 5.824 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.232 -4.827 5.831 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.113 -6.960 6.436 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.441 -7.698 6.770 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.196 -6.847 8.868 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.904 -5.622 8.267 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.946 -4.203 7.561 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.112 -5.467 7.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.056 -3.832 9.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.533 -5.337 10.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.402 -4.113 9.925 1.00 0.00 H new ATOM 600 N ARG A 36 -0.574 -4.300 3.097 1.00 0.00 N ATOM 601 CA ARG A 36 -0.488 -3.098 2.284 1.00 0.00 C ATOM 602 C ARG A 36 -1.158 -1.923 3.002 1.00 0.00 C ATOM 603 O ARG A 36 -1.822 -2.110 4.021 1.00 0.00 O ATOM 604 CB ARG A 36 -1.158 -3.303 0.925 1.00 0.00 C ATOM 605 CG ARG A 36 -0.583 -4.529 0.211 1.00 0.00 C ATOM 606 CD ARG A 36 -1.309 -5.807 0.646 1.00 0.00 C ATOM 607 NE ARG A 36 -2.637 -5.878 -0.003 1.00 0.00 N ATOM 608 CZ ARG A 36 -3.538 -6.859 0.222 1.00 0.00 C ATOM 609 NH1 ARG A 36 -4.694 -6.825 -0.413 1.00 0.00 N ATOM 610 NH2 ARG A 36 -3.257 -7.862 1.081 1.00 0.00 N ATOM 0 H ARG A 36 -1.495 -4.480 3.496 1.00 0.00 H new ATOM 0 HA ARG A 36 0.568 -2.879 2.127 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.233 -3.427 1.060 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -1.014 -2.417 0.307 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.675 -4.403 -0.868 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.481 -4.617 0.432 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.716 -6.682 0.378 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.423 -5.820 1.730 1.00 0.00 H new ATOM 0 HE ARG A 36 -2.888 -5.140 -0.661 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.897 -6.065 -1.063 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.385 -7.558 -0.254 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.359 -7.882 1.565 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -3.942 -8.599 1.246 1.00 0.00 H new ATOM 624 N GLY A 37 -0.959 -0.739 2.443 1.00 0.00 N ATOM 625 CA GLY A 37 -1.509 0.470 3.032 1.00 0.00 C ATOM 626 C GLY A 37 -1.210 1.690 2.162 1.00 0.00 C ATOM 627 O GLY A 37 -0.718 1.553 1.043 1.00 0.00 O ATOM 0 H GLY A 37 -0.424 -0.591 1.587 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.587 0.361 3.154 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.089 0.617 4.027 1.00 0.00 H new ATOM 631 N CYS A 38 -1.518 2.859 2.709 1.00 0.00 N ATOM 632 CA CYS A 38 -1.333 4.099 1.976 1.00 0.00 C ATOM 633 C CYS A 38 -0.150 4.848 2.592 1.00 0.00 C ATOM 634 O CYS A 38 0.120 4.715 3.785 1.00 0.00 O ATOM 635 CB CYS A 38 -2.645 4.846 2.208 1.00 0.00 C ATOM 636 SG CYS A 38 -4.101 4.045 1.493 1.00 0.00 S ATOM 0 H CYS A 38 -1.894 2.972 3.650 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.120 3.974 0.914 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.799 4.960 3.281 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.556 5.849 1.791 1.00 0.00 H new ATOM 642 N ILE A 39 0.525 5.617 1.751 1.00 0.00 N ATOM 643 CA ILE A 39 1.534 6.547 2.231 1.00 0.00 C ATOM 644 C ILE A 39 1.782 7.619 1.168 1.00 0.00 C ATOM 645 O ILE A 39 1.408 7.448 0.010 1.00 0.00 O ATOM 646 CB ILE A 39 2.857 5.834 2.569 1.00 0.00 C ATOM 647 CG1 ILE A 39 3.753 6.744 3.413 1.00 0.00 C ATOM 648 CG2 ILE A 39 3.572 5.407 1.297 1.00 0.00 C ATOM 649 CD1 ILE A 39 4.811 6.002 4.197 1.00 0.00 C ATOM 0 H ILE A 39 0.393 5.616 0.740 1.00 0.00 H new ATOM 0 HA ILE A 39 1.162 7.004 3.148 1.00 0.00 H new ATOM 0 HB ILE A 39 2.630 4.940 3.150 1.00 0.00 H new ATOM 0 HG12 ILE A 39 4.240 7.467 2.759 1.00 0.00 H new ATOM 0 HG13 ILE A 39 3.130 7.310 4.106 1.00 0.00 H new ATOM 0 HG21 ILE A 39 4.505 4.905 1.555 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.936 4.724 0.734 1.00 0.00 H new ATOM 0 HG23 ILE A 39 3.789 6.285 0.689 1.00 0.00 H new ATOM 0 HD11 ILE A 39 5.406 6.714 4.770 1.00 0.00 H new ATOM 0 HD12 ILE A 39 4.333 5.298 4.878 1.00 0.00 H new ATOM 0 HD13 ILE A 39 5.459 5.458 3.509 1.00 0.00 H new ATOM 661 N ASP A 40 2.410 8.702 1.602 1.00 0.00 N ATOM 662 CA ASP A 40 2.753 9.782 0.693 1.00 0.00 C ATOM 663 C ASP A 40 4.127 9.506 0.075 1.00 0.00 C ATOM 664 O ASP A 40 4.302 9.622 -1.135 1.00 0.00 O ATOM 665 CB ASP A 40 2.747 11.130 1.418 1.00 0.00 C ATOM 666 CG ASP A 40 3.595 11.169 2.682 1.00 0.00 C ATOM 667 OD1 ASP A 40 3.998 10.123 3.135 1.00 0.00 O ATOM 668 OD2 ASP A 40 3.962 12.242 3.094 1.00 0.00 O ATOM 0 H ASP A 40 2.690 8.855 2.571 1.00 0.00 H new ATOM 0 HA ASP A 40 2.005 9.831 -0.099 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.103 11.899 0.732 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.719 11.385 1.677 1.00 0.00 H new ATOM 674 N VAL A 41 5.065 9.146 0.939 1.00 0.00 N ATOM 675 CA VAL A 41 6.421 8.860 0.496 1.00 0.00 C ATOM 676 C VAL A 41 6.727 7.380 0.731 1.00 0.00 C ATOM 677 O VAL A 41 6.549 6.873 1.837 1.00 0.00 O ATOM 678 CB VAL A 41 7.461 9.728 1.228 1.00 0.00 C ATOM 679 CG1 VAL A 41 8.865 9.399 0.744 1.00 0.00 C ATOM 680 CG2 VAL A 41 7.160 11.205 1.023 1.00 0.00 C ATOM 0 H VAL A 41 4.914 9.046 1.943 1.00 0.00 H new ATOM 0 HA VAL A 41 6.485 9.096 -0.566 1.00 0.00 H new ATOM 0 HB VAL A 41 7.404 9.509 2.294 1.00 0.00 H new ATOM 0 HG11 VAL A 41 9.587 10.022 1.272 1.00 0.00 H new ATOM 0 HG12 VAL A 41 9.080 8.349 0.939 1.00 0.00 H new ATOM 0 HG13 VAL A 41 8.935 9.591 -0.327 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.905 11.804 1.547 1.00 0.00 H new ATOM 0 HG22 VAL A 41 7.190 11.438 -0.041 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.169 11.432 1.416 1.00 0.00 H new ATOM 690 N CYS A 42 7.184 6.727 -0.328 1.00 0.00 N ATOM 691 CA CYS A 42 7.410 5.291 -0.282 1.00 0.00 C ATOM 692 C CYS A 42 8.602 5.021 0.636 1.00 0.00 C ATOM 693 O CYS A 42 9.684 5.570 0.432 1.00 0.00 O ATOM 694 CB CYS A 42 7.737 4.939 -1.733 1.00 0.00 C ATOM 695 SG CYS A 42 8.060 3.183 -2.024 1.00 0.00 S ATOM 0 H CYS A 42 7.404 7.165 -1.223 1.00 0.00 H new ATOM 0 HA CYS A 42 6.570 4.710 0.099 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.907 5.252 -2.366 1.00 0.00 H new ATOM 0 HB3 CYS A 42 8.610 5.513 -2.045 1.00 0.00 H new ATOM 701 N PRO A 43 8.358 4.154 1.655 1.00 0.00 N ATOM 702 CA PRO A 43 9.397 3.811 2.610 1.00 0.00 C ATOM 703 C PRO A 43 10.488 2.964 1.951 1.00 0.00 C ATOM 704 O PRO A 43 10.194 2.093 1.134 1.00 0.00 O ATOM 705 CB PRO A 43 8.653 3.045 3.710 1.00 0.00 C ATOM 706 CG PRO A 43 7.450 2.491 3.027 1.00 0.00 C ATOM 707 CD PRO A 43 7.067 3.517 1.995 1.00 0.00 C ATOM 0 HA PRO A 43 9.918 4.683 3.006 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.272 2.252 4.130 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.375 3.703 4.534 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.670 1.530 2.562 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.638 2.324 3.735 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.603 3.057 1.123 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.354 4.240 2.391 1.00 0.00 H new ATOM 715 N LYS A 44 11.725 3.249 2.333 1.00 0.00 N ATOM 716 CA LYS A 44 12.861 2.532 1.782 1.00 0.00 C ATOM 717 C LYS A 44 12.857 1.095 2.309 1.00 0.00 C ATOM 718 O LYS A 44 12.236 0.807 3.332 1.00 0.00 O ATOM 719 CB LYS A 44 14.173 3.234 2.136 1.00 0.00 C ATOM 720 CG LYS A 44 14.345 4.604 1.495 1.00 0.00 C ATOM 721 CD LYS A 44 15.664 5.245 1.904 1.00 0.00 C ATOM 722 CE LYS A 44 15.865 6.586 1.215 1.00 0.00 C ATOM 723 NZ LYS A 44 17.149 7.228 1.611 1.00 0.00 N ATOM 0 H LYS A 44 11.964 3.967 3.017 1.00 0.00 H new ATOM 0 HA LYS A 44 12.778 2.516 0.695 1.00 0.00 H new ATOM 0 HB2 LYS A 44 14.232 3.343 3.219 1.00 0.00 H new ATOM 0 HB3 LYS A 44 15.005 2.598 1.834 1.00 0.00 H new ATOM 0 HG2 LYS A 44 14.306 4.508 0.410 1.00 0.00 H new ATOM 0 HG3 LYS A 44 13.518 5.251 1.787 1.00 0.00 H new ATOM 0 HD2 LYS A 44 15.684 5.383 2.985 1.00 0.00 H new ATOM 0 HD3 LYS A 44 16.488 4.578 1.653 1.00 0.00 H new ATOM 0 HE2 LYS A 44 15.848 6.445 0.134 1.00 0.00 H new ATOM 0 HE3 LYS A 44 15.036 7.249 1.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 17.248 8.139 1.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 17.155 7.386 2.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 17.942 6.607 1.352 1.00 0.00 H new ATOM 737 N ASN A 45 13.554 0.231 1.587 1.00 0.00 N ATOM 738 CA ASN A 45 13.530 -1.190 1.890 1.00 0.00 C ATOM 739 C ASN A 45 14.326 -1.446 3.172 1.00 0.00 C ATOM 740 O ASN A 45 15.348 -0.804 3.412 1.00 0.00 O ATOM 741 CB ASN A 45 14.072 -2.021 0.741 1.00 0.00 C ATOM 742 CG ASN A 45 13.204 -1.994 -0.486 1.00 0.00 C ATOM 743 OD1 ASN A 45 11.993 -1.759 -0.411 1.00 0.00 O ATOM 744 ND2 ASN A 45 13.802 -2.313 -1.606 1.00 0.00 N ATOM 0 H ASN A 45 14.140 0.487 0.792 1.00 0.00 H new ATOM 0 HA ASN A 45 12.494 -1.495 2.038 1.00 0.00 H new ATOM 0 HB2 ASN A 45 15.066 -1.659 0.480 1.00 0.00 H new ATOM 0 HB3 ASN A 45 14.185 -3.053 1.072 1.00 0.00 H new ATOM 0 HD21 ASN A 45 13.265 -2.377 -2.471 1.00 0.00 H new ATOM 0 HD22 ASN A 45 14.805 -2.497 -1.614 1.00 0.00 H new ATOM 751 N SER A 46 13.826 -2.384 3.963 1.00 0.00 N ATOM 752 CA SER A 46 14.508 -2.774 5.186 1.00 0.00 C ATOM 753 C SER A 46 15.117 -4.167 5.022 1.00 0.00 C ATOM 754 O SER A 46 14.928 -4.815 3.994 1.00 0.00 O ATOM 755 CB SER A 46 13.549 -2.737 6.359 1.00 0.00 C ATOM 756 OG SER A 46 12.543 -3.706 6.247 1.00 0.00 O ATOM 0 H SER A 46 12.957 -2.886 3.781 1.00 0.00 H new ATOM 0 HA SER A 46 15.313 -2.067 5.386 1.00 0.00 H new ATOM 0 HB2 SER A 46 14.103 -2.895 7.285 1.00 0.00 H new ATOM 0 HB3 SER A 46 13.094 -1.749 6.424 1.00 0.00 H new ATOM 0 HG SER A 46 12.529 -4.059 5.333 1.00 0.00 H new ATOM 762 N LEU A 47 15.836 -4.589 6.054 1.00 0.00 N ATOM 763 CA LEU A 47 16.529 -5.864 6.010 1.00 0.00 C ATOM 764 C LEU A 47 15.519 -6.997 6.210 1.00 0.00 C ATOM 765 O LEU A 47 15.753 -8.125 5.774 1.00 0.00 O ATOM 766 CB LEU A 47 17.631 -5.915 7.075 1.00 0.00 C ATOM 767 CG LEU A 47 18.762 -4.895 6.895 1.00 0.00 C ATOM 768 CD1 LEU A 47 19.720 -4.962 8.076 1.00 0.00 C ATOM 769 CD2 LEU A 47 19.494 -5.173 5.591 1.00 0.00 C ATOM 0 H LEU A 47 15.952 -4.070 6.924 1.00 0.00 H new ATOM 0 HA LEU A 47 17.005 -5.983 5.037 1.00 0.00 H new ATOM 0 HB2 LEU A 47 17.176 -5.760 8.053 1.00 0.00 H new ATOM 0 HB3 LEU A 47 18.063 -6.916 7.080 1.00 0.00 H new ATOM 0 HG LEU A 47 18.342 -3.890 6.855 1.00 0.00 H new ATOM 0 HD11 LEU A 47 20.519 -4.234 7.938 1.00 0.00 H new ATOM 0 HD12 LEU A 47 19.180 -4.738 8.996 1.00 0.00 H new ATOM 0 HD13 LEU A 47 20.148 -5.962 8.141 1.00 0.00 H new ATOM 0 HD21 LEU A 47 20.298 -4.448 5.463 1.00 0.00 H new ATOM 0 HD22 LEU A 47 19.913 -6.179 5.616 1.00 0.00 H new ATOM 0 HD23 LEU A 47 18.796 -5.092 4.758 1.00 0.00 H new ATOM 781 N LEU A 48 14.420 -6.659 6.864 1.00 0.00 N ATOM 782 CA LEU A 48 13.448 -7.661 7.265 1.00 0.00 C ATOM 783 C LEU A 48 12.315 -7.705 6.238 1.00 0.00 C ATOM 784 O LEU A 48 11.939 -8.779 5.768 1.00 0.00 O ATOM 785 CB LEU A 48 12.906 -7.358 8.668 1.00 0.00 C ATOM 786 CG LEU A 48 13.953 -7.373 9.789 1.00 0.00 C ATOM 787 CD1 LEU A 48 13.306 -6.986 11.112 1.00 0.00 C ATOM 788 CD2 LEU A 48 14.582 -8.754 9.880 1.00 0.00 C ATOM 0 H LEU A 48 14.180 -5.703 7.127 1.00 0.00 H new ATOM 0 HA LEU A 48 13.931 -8.637 7.302 1.00 0.00 H new ATOM 0 HB2 LEU A 48 12.428 -6.378 8.652 1.00 0.00 H new ATOM 0 HB3 LEU A 48 12.131 -8.087 8.906 1.00 0.00 H new ATOM 0 HG LEU A 48 14.735 -6.647 9.566 1.00 0.00 H new ATOM 0 HD11 LEU A 48 14.057 -6.999 11.902 1.00 0.00 H new ATOM 0 HD12 LEU A 48 12.883 -5.985 11.031 1.00 0.00 H new ATOM 0 HD13 LEU A 48 12.515 -7.696 11.352 1.00 0.00 H new ATOM 0 HD21 LEU A 48 15.326 -8.763 10.677 1.00 0.00 H new ATOM 0 HD22 LEU A 48 13.810 -9.492 10.096 1.00 0.00 H new ATOM 0 HD23 LEU A 48 15.062 -8.998 8.933 1.00 0.00 H new ATOM 800 N VAL A 49 11.802 -6.526 5.918 1.00 0.00 N ATOM 801 CA VAL A 49 10.648 -6.424 5.044 1.00 0.00 C ATOM 802 C VAL A 49 10.983 -5.507 3.866 1.00 0.00 C ATOM 803 O VAL A 49 11.744 -4.551 4.016 1.00 0.00 O ATOM 804 CB VAL A 49 9.411 -5.887 5.787 1.00 0.00 C ATOM 805 CG1 VAL A 49 8.957 -6.876 6.850 1.00 0.00 C ATOM 806 CG2 VAL A 49 9.712 -4.533 6.414 1.00 0.00 C ATOM 0 H VAL A 49 12.166 -5.633 6.249 1.00 0.00 H new ATOM 0 HA VAL A 49 10.408 -7.425 4.685 1.00 0.00 H new ATOM 0 HB VAL A 49 8.604 -5.761 5.065 1.00 0.00 H new ATOM 0 HG11 VAL A 49 8.082 -6.480 7.365 1.00 0.00 H new ATOM 0 HG12 VAL A 49 8.702 -7.825 6.379 1.00 0.00 H new ATOM 0 HG13 VAL A 49 9.761 -7.032 7.569 1.00 0.00 H new ATOM 0 HG21 VAL A 49 8.827 -4.168 6.935 1.00 0.00 H new ATOM 0 HG22 VAL A 49 10.534 -4.635 7.123 1.00 0.00 H new ATOM 0 HG23 VAL A 49 9.991 -3.825 5.634 1.00 0.00 H new ATOM 816 N LYS A 50 10.398 -5.828 2.721 1.00 0.00 N ATOM 817 CA LYS A 50 10.620 -5.039 1.521 1.00 0.00 C ATOM 818 C LYS A 50 9.389 -4.174 1.250 1.00 0.00 C ATOM 819 O LYS A 50 8.262 -4.593 1.509 1.00 0.00 O ATOM 820 CB LYS A 50 10.923 -5.940 0.324 1.00 0.00 C ATOM 821 CG LYS A 50 11.155 -5.193 -0.983 1.00 0.00 C ATOM 822 CD LYS A 50 11.430 -6.156 -2.129 1.00 0.00 C ATOM 823 CE LYS A 50 11.656 -5.410 -3.437 1.00 0.00 C ATOM 824 NZ LYS A 50 11.872 -6.341 -4.578 1.00 0.00 N ATOM 0 H LYS A 50 9.771 -6.623 2.599 1.00 0.00 H new ATOM 0 HA LYS A 50 11.485 -4.394 1.674 1.00 0.00 H new ATOM 0 HB2 LYS A 50 11.807 -6.537 0.549 1.00 0.00 H new ATOM 0 HB3 LYS A 50 10.094 -6.635 0.189 1.00 0.00 H new ATOM 0 HG2 LYS A 50 10.281 -4.586 -1.217 1.00 0.00 H new ATOM 0 HG3 LYS A 50 11.997 -4.510 -0.869 1.00 0.00 H new ATOM 0 HD2 LYS A 50 12.307 -6.760 -1.896 1.00 0.00 H new ATOM 0 HD3 LYS A 50 10.590 -6.842 -2.240 1.00 0.00 H new ATOM 0 HE2 LYS A 50 10.796 -4.774 -3.645 1.00 0.00 H new ATOM 0 HE3 LYS A 50 12.520 -4.754 -3.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 12.022 -5.793 -5.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 12.708 -6.931 -4.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 11.037 -6.950 -4.692 1.00 0.00 H new ATOM 838 N TYR A 51 9.643 -2.983 0.729 1.00 0.00 N ATOM 839 CA TYR A 51 8.574 -2.036 0.463 1.00 0.00 C ATOM 840 C TYR A 51 8.469 -1.734 -1.032 1.00 0.00 C ATOM 841 O TYR A 51 9.451 -1.349 -1.664 1.00 0.00 O ATOM 842 CB TYR A 51 8.800 -0.744 1.252 1.00 0.00 C ATOM 843 CG TYR A 51 8.748 -0.924 2.753 1.00 0.00 C ATOM 844 CD1 TYR A 51 9.904 -1.158 3.483 1.00 0.00 C ATOM 845 CD2 TYR A 51 7.543 -0.856 3.435 1.00 0.00 C ATOM 846 CE1 TYR A 51 9.862 -1.324 4.854 1.00 0.00 C ATOM 847 CE2 TYR A 51 7.489 -1.020 4.806 1.00 0.00 C ATOM 848 CZ TYR A 51 8.651 -1.254 5.512 1.00 0.00 C ATOM 849 OH TYR A 51 8.603 -1.417 6.878 1.00 0.00 O ATOM 0 H TYR A 51 10.576 -2.652 0.483 1.00 0.00 H new ATOM 0 HA TYR A 51 7.635 -2.485 0.785 1.00 0.00 H new ATOM 0 HB2 TYR A 51 9.770 -0.329 0.979 1.00 0.00 H new ATOM 0 HB3 TYR A 51 8.046 -0.014 0.957 1.00 0.00 H new ATOM 0 HD1 TYR A 51 10.853 -1.211 2.971 1.00 0.00 H new ATOM 0 HD2 TYR A 51 6.631 -0.672 2.886 1.00 0.00 H new ATOM 0 HE1 TYR A 51 10.771 -1.507 5.407 1.00 0.00 H new ATOM 0 HE2 TYR A 51 6.542 -0.965 5.322 1.00 0.00 H new ATOM 0 HH TYR A 51 7.676 -1.338 7.185 1.00 0.00 H new ATOM 859 N VAL A 52 7.266 -1.920 -1.558 1.00 0.00 N ATOM 860 CA VAL A 52 6.981 -1.532 -2.929 1.00 0.00 C ATOM 861 C VAL A 52 5.766 -0.602 -2.950 1.00 0.00 C ATOM 862 O VAL A 52 4.736 -0.908 -2.349 1.00 0.00 O ATOM 863 CB VAL A 52 6.716 -2.754 -3.829 1.00 0.00 C ATOM 864 CG1 VAL A 52 6.461 -2.315 -5.263 1.00 0.00 C ATOM 865 CG2 VAL A 52 7.887 -3.722 -3.770 1.00 0.00 C ATOM 0 H VAL A 52 6.478 -2.334 -1.059 1.00 0.00 H new ATOM 0 HA VAL A 52 7.857 -1.017 -3.322 1.00 0.00 H new ATOM 0 HB VAL A 52 5.826 -3.265 -3.462 1.00 0.00 H new ATOM 0 HG11 VAL A 52 6.276 -3.191 -5.884 1.00 0.00 H new ATOM 0 HG12 VAL A 52 5.592 -1.658 -5.293 1.00 0.00 H new ATOM 0 HG13 VAL A 52 7.333 -1.780 -5.640 1.00 0.00 H new ATOM 0 HG21 VAL A 52 7.683 -4.579 -4.411 1.00 0.00 H new ATOM 0 HG22 VAL A 52 8.792 -3.220 -4.112 1.00 0.00 H new ATOM 0 HG23 VAL A 52 8.027 -4.062 -2.744 1.00 0.00 H new ATOM 875 N CYS A 53 5.924 0.512 -3.646 1.00 0.00 N ATOM 876 CA CYS A 53 4.858 1.495 -3.740 1.00 0.00 C ATOM 877 C CYS A 53 4.457 1.630 -5.211 1.00 0.00 C ATOM 878 O CYS A 53 5.209 1.236 -6.101 1.00 0.00 O ATOM 879 CB CYS A 53 5.273 2.838 -3.135 1.00 0.00 C ATOM 880 SG CYS A 53 6.155 2.721 -1.537 1.00 0.00 S ATOM 0 H CYS A 53 6.775 0.757 -4.152 1.00 0.00 H new ATOM 0 HA CYS A 53 3.998 1.160 -3.160 1.00 0.00 H new ATOM 0 HB2 CYS A 53 5.911 3.360 -3.848 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.381 3.450 -2.998 1.00 0.00 H new ATOM 886 N CYS A 54 3.273 2.187 -5.418 1.00 0.00 N ATOM 887 CA CYS A 54 2.811 2.483 -6.763 1.00 0.00 C ATOM 888 C CYS A 54 1.739 3.569 -6.676 1.00 0.00 C ATOM 889 O CYS A 54 1.005 3.643 -5.691 1.00 0.00 O ATOM 890 CB CYS A 54 2.297 1.229 -7.474 1.00 0.00 C ATOM 891 SG CYS A 54 1.233 0.149 -6.447 1.00 0.00 S ATOM 0 H CYS A 54 2.620 2.441 -4.677 1.00 0.00 H new ATOM 0 HA CYS A 54 3.645 2.846 -7.364 1.00 0.00 H new ATOM 0 HB2 CYS A 54 1.737 1.533 -8.358 1.00 0.00 H new ATOM 0 HB3 CYS A 54 3.152 0.649 -7.822 1.00 0.00 H new ATOM 897 N ASN A 55 1.680 4.385 -7.719 1.00 0.00 N ATOM 898 CA ASN A 55 1.025 5.680 -7.623 1.00 0.00 C ATOM 899 C ASN A 55 -0.322 5.617 -8.345 1.00 0.00 C ATOM 900 O ASN A 55 -0.773 6.612 -8.909 1.00 0.00 O ATOM 901 CB ASN A 55 1.889 6.793 -8.185 1.00 0.00 C ATOM 902 CG ASN A 55 2.219 6.626 -9.643 1.00 0.00 C ATOM 903 OD1 ASN A 55 1.958 5.577 -10.243 1.00 0.00 O ATOM 904 ND2 ASN A 55 2.864 7.623 -10.194 1.00 0.00 N ATOM 0 H ASN A 55 2.075 4.175 -8.635 1.00 0.00 H new ATOM 0 HA ASN A 55 0.864 5.909 -6.570 1.00 0.00 H new ATOM 0 HB2 ASN A 55 1.377 7.745 -8.044 1.00 0.00 H new ATOM 0 HB3 ASN A 55 2.817 6.843 -7.615 1.00 0.00 H new ATOM 0 HD21 ASN A 55 3.176 7.555 -11.163 1.00 0.00 H new ATOM 0 HD22 ASN A 55 3.054 8.468 -9.655 1.00 0.00 H new ATOM 911 N THR A 56 -0.928 4.440 -8.304 1.00 0.00 N ATOM 912 CA THR A 56 -2.246 4.253 -8.887 1.00 0.00 C ATOM 913 C THR A 56 -3.147 3.476 -7.928 1.00 0.00 C ATOM 914 O THR A 56 -2.680 2.942 -6.923 1.00 0.00 O ATOM 915 CB THR A 56 -2.169 3.512 -10.234 1.00 0.00 C ATOM 916 OG1 THR A 56 -1.516 2.249 -10.051 1.00 0.00 O ATOM 917 CG2 THR A 56 -1.399 4.335 -11.254 1.00 0.00 C ATOM 0 H THR A 56 -0.530 3.605 -7.875 1.00 0.00 H new ATOM 0 HA THR A 56 -2.668 5.242 -9.064 1.00 0.00 H new ATOM 0 HB THR A 56 -3.183 3.354 -10.603 1.00 0.00 H new ATOM 0 HG1 THR A 56 -1.469 1.778 -10.909 1.00 0.00 H new ATOM 0 HG21 THR A 56 -1.355 3.794 -12.200 1.00 0.00 H new ATOM 0 HG22 THR A 56 -1.902 5.290 -11.405 1.00 0.00 H new ATOM 0 HG23 THR A 56 -0.387 4.511 -10.890 1.00 0.00 H new ATOM 925 N ASP A 57 -4.426 3.433 -8.273 1.00 0.00 N ATOM 926 CA ASP A 57 -5.429 2.896 -7.367 1.00 0.00 C ATOM 927 C ASP A 57 -5.360 1.369 -7.385 1.00 0.00 C ATOM 928 O ASP A 57 -5.263 0.760 -8.449 1.00 0.00 O ATOM 929 CB ASP A 57 -6.829 3.380 -7.753 1.00 0.00 C ATOM 930 CG ASP A 57 -7.087 4.853 -7.466 1.00 0.00 C ATOM 931 OD1 ASP A 57 -6.849 5.273 -6.359 1.00 0.00 O ATOM 932 OD2 ASP A 57 -7.368 5.577 -8.391 1.00 0.00 O ATOM 0 H ASP A 57 -4.791 3.761 -9.167 1.00 0.00 H new ATOM 0 HA ASP A 57 -5.224 3.253 -6.358 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -6.983 3.197 -8.816 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.567 2.783 -7.217 1.00 0.00 H new ATOM 938 N ARG A 58 -5.414 0.791 -6.194 1.00 0.00 N ATOM 939 CA ARG A 58 -5.545 -0.649 -6.066 1.00 0.00 C ATOM 940 C ARG A 58 -4.428 -1.356 -6.836 1.00 0.00 C ATOM 941 O ARG A 58 -4.615 -2.469 -7.325 1.00 0.00 O ATOM 942 CB ARG A 58 -6.923 -1.142 -6.484 1.00 0.00 C ATOM 943 CG ARG A 58 -8.081 -0.549 -5.699 1.00 0.00 C ATOM 944 CD ARG A 58 -9.352 -0.453 -6.460 1.00 0.00 C ATOM 945 NE ARG A 58 -9.415 0.664 -7.389 1.00 0.00 N ATOM 946 CZ ARG A 58 -10.357 0.816 -8.341 1.00 0.00 C ATOM 947 NH1 ARG A 58 -11.292 -0.090 -8.519 1.00 0.00 N ATOM 948 NH2 ARG A 58 -10.300 1.891 -9.108 1.00 0.00 N ATOM 0 H ARG A 58 -5.369 1.295 -5.308 1.00 0.00 H new ATOM 0 HA ARG A 58 -5.441 -0.900 -5.010 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -7.067 -0.918 -7.541 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -6.951 -2.227 -6.381 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -8.249 -1.156 -4.809 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -7.800 0.447 -5.357 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -9.500 -1.380 -7.015 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -10.178 -0.369 -5.754 1.00 0.00 H new ATOM 0 HE ARG A 58 -8.696 1.383 -7.315 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -11.312 -0.924 -7.932 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -11.997 0.041 -9.244 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -9.558 2.577 -8.970 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -10.998 2.035 -9.837 1.00 0.00 H new ATOM 962 N CYS A 59 -3.291 -0.678 -6.918 1.00 0.00 N ATOM 963 CA CYS A 59 -2.175 -1.187 -7.699 1.00 0.00 C ATOM 964 C CYS A 59 -1.392 -2.172 -6.830 1.00 0.00 C ATOM 965 O CYS A 59 -0.735 -3.076 -7.348 1.00 0.00 O ATOM 966 CB CYS A 59 -1.352 0.067 -7.995 1.00 0.00 C ATOM 967 SG CYS A 59 -0.654 0.869 -6.532 1.00 0.00 S ATOM 0 H CYS A 59 -3.119 0.216 -6.458 1.00 0.00 H new ATOM 0 HA CYS A 59 -2.458 -1.713 -8.611 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -0.539 -0.199 -8.671 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -1.982 0.784 -8.521 1.00 0.00 H new ATOM 973 N ASN A 60 -1.488 -1.969 -5.524 1.00 0.00 N ATOM 974 CA ASN A 60 -0.919 -2.910 -4.575 1.00 0.00 C ATOM 975 C ASN A 60 -2.023 -3.833 -4.057 1.00 0.00 C ATOM 976 O ASN A 60 -1.866 -5.055 -4.057 1.00 0.00 O ATOM 977 CB ASN A 60 -0.310 -2.182 -3.376 1.00 0.00 C ATOM 978 CG ASN A 60 -1.395 -1.500 -2.541 1.00 0.00 C ATOM 979 OD1 ASN A 60 -2.575 -1.554 -2.844 1.00 0.00 O ATOM 980 ND2 ASN A 60 -0.929 -0.854 -1.474 1.00 0.00 N ATOM 981 OXT ASN A 60 -3.051 -3.369 -3.646 1.00 0.00 O ATOM 0 H ASN A 60 -1.952 -1.165 -5.101 1.00 0.00 H new ATOM 0 HA ASN A 60 -0.140 -3.476 -5.086 1.00 0.00 H new ATOM 0 HB2 ASN A 60 0.239 -2.891 -2.756 1.00 0.00 H new ATOM 0 HB3 ASN A 60 0.408 -1.439 -3.723 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -1.573 -0.365 -0.853 1.00 0.00 H new ATOM 0 HD22 ASN A 60 0.072 -0.849 -1.278 1.00 0.00 H new TER 988 ASN A 60