USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 491 hydrogens (4 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 1 LEU N :NH3+ -168:sc= 0.0863 (180deg=-0.0706) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 168:sc=-0.00317 (180deg=-0.132) 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= -0.126 K(o=-0.13,f=-1.9) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl 179:sc= -0.0294 (180deg=-0.0433) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=-0.0077) 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 SER OG : rot 180:sc= 0.286 USER MOD Single : A 46 SER OG : rot -22:sc= 1.33 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= 0.00268 K(o=0.0027,f=-6!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.966 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 ASN : amide:sc= -1.5 K(o=-1.5,f=-8.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 4.075 14.258 -4.969 1.00 0.00 N ATOM 2 CA LEU A 1 2.921 13.936 -4.146 1.00 0.00 C ATOM 3 C LEU A 1 1.996 12.993 -4.919 1.00 0.00 C ATOM 4 O LEU A 1 0.842 13.327 -5.182 1.00 0.00 O ATOM 5 CB LEU A 1 2.232 15.214 -3.665 1.00 0.00 C ATOM 6 CG LEU A 1 3.094 16.169 -2.835 1.00 0.00 C ATOM 7 CD1 LEU A 1 2.412 17.530 -2.681 1.00 0.00 C ATOM 8 CD2 LEU A 1 3.449 15.550 -1.482 1.00 0.00 C ATOM 0 H1 LEU A 1 4.798 14.726 -4.386 1.00 0.00 H new ATOM 0 H2 LEU A 1 4.468 13.384 -5.372 1.00 0.00 H new ATOM 0 H3 LEU A 1 3.786 14.895 -5.739 1.00 0.00 H new ATOM 0 HA LEU A 1 3.232 13.410 -3.243 1.00 0.00 H new ATOM 0 HB2 LEU A 1 1.863 15.754 -4.537 1.00 0.00 H new ATOM 0 HB3 LEU A 1 1.362 14.933 -3.072 1.00 0.00 H new ATOM 0 HG LEU A 1 4.030 16.336 -3.369 1.00 0.00 H new ATOM 0 HD11 LEU A 1 3.045 18.189 -2.087 1.00 0.00 H new ATOM 0 HD12 LEU A 1 2.252 17.970 -3.665 1.00 0.00 H new ATOM 0 HD13 LEU A 1 1.452 17.401 -2.180 1.00 0.00 H new ATOM 0 HD21 LEU A 1 4.062 16.248 -0.912 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.535 15.335 -0.929 1.00 0.00 H new ATOM 0 HD23 LEU A 1 4.004 14.625 -1.639 1.00 0.00 H new ATOM 20 N LYS A 2 2.538 11.833 -5.261 1.00 0.00 N ATOM 21 CA LYS A 2 1.776 10.840 -5.999 1.00 0.00 C ATOM 22 C LYS A 2 2.085 9.449 -5.441 1.00 0.00 C ATOM 23 O LYS A 2 3.193 9.198 -4.969 1.00 0.00 O ATOM 24 CB LYS A 2 2.037 10.971 -7.501 1.00 0.00 C ATOM 25 CG LYS A 2 3.506 10.700 -7.828 1.00 0.00 C ATOM 26 CD LYS A 2 3.754 10.772 -9.336 1.00 0.00 C ATOM 27 CE LYS A 2 5.223 10.498 -9.664 1.00 0.00 C ATOM 28 NZ LYS A 2 5.444 10.535 -11.127 1.00 0.00 N ATOM 0 H LYS A 2 3.495 11.559 -5.041 1.00 0.00 H new ATOM 0 HA LYS A 2 0.707 11.007 -5.869 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.404 10.271 -8.046 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.765 11.972 -7.835 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.136 11.428 -7.317 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.790 9.716 -7.456 1.00 0.00 H new ATOM 0 HD2 LYS A 2 3.122 10.046 -9.847 1.00 0.00 H new ATOM 0 HD3 LYS A 2 3.472 11.757 -9.708 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.855 11.240 -9.176 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.514 9.524 -9.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.446 10.347 -11.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 4.855 9.811 -11.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 5.186 11.474 -11.493 1.00 0.00 H new ATOM 42 N CYS A 3 1.086 8.582 -5.513 1.00 0.00 N ATOM 43 CA CYS A 3 1.237 7.224 -5.021 1.00 0.00 C ATOM 44 C CYS A 3 0.537 6.278 -5.999 1.00 0.00 C ATOM 45 O CYS A 3 -0.168 6.724 -6.903 1.00 0.00 O ATOM 46 CB CYS A 3 0.697 7.074 -3.597 1.00 0.00 C ATOM 47 SG CYS A 3 0.808 8.586 -2.572 1.00 0.00 S ATOM 0 H CYS A 3 0.168 8.794 -5.905 1.00 0.00 H new ATOM 0 HA CYS A 3 2.296 6.971 -4.966 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.346 6.763 -3.650 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.243 6.273 -3.099 1.00 0.00 H new ATOM 52 N LYS A 4 0.755 4.989 -5.785 1.00 0.00 N ATOM 53 CA LYS A 4 0.154 3.976 -6.636 1.00 0.00 C ATOM 54 C LYS A 4 -1.152 3.493 -6.002 1.00 0.00 C ATOM 55 O LYS A 4 -1.348 3.629 -4.795 1.00 0.00 O ATOM 56 CB LYS A 4 1.153 2.852 -6.919 1.00 0.00 C ATOM 57 CG LYS A 4 2.340 3.366 -7.735 1.00 0.00 C ATOM 58 CD LYS A 4 2.060 3.260 -9.236 1.00 0.00 C ATOM 59 CE LYS A 4 2.446 1.878 -9.769 1.00 0.00 C ATOM 60 NZ LYS A 4 3.879 1.847 -10.138 1.00 0.00 N ATOM 0 H LYS A 4 1.340 4.622 -5.034 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.100 4.397 -7.609 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.509 2.431 -5.978 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.656 2.047 -7.461 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.545 4.404 -7.472 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.233 2.792 -7.486 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.003 3.445 -9.426 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.619 4.029 -9.769 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.243 1.120 -9.013 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.835 1.633 -10.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.125 0.903 -10.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.063 2.557 -10.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.458 2.060 -9.301 1.00 0.00 H new ATOM 74 N LYS A 5 -2.012 2.939 -6.844 1.00 0.00 N ATOM 75 CA LYS A 5 -3.294 2.435 -6.382 1.00 0.00 C ATOM 76 C LYS A 5 -3.142 0.970 -5.968 1.00 0.00 C ATOM 77 O LYS A 5 -2.027 0.490 -5.769 1.00 0.00 O ATOM 78 CB LYS A 5 -4.374 2.666 -7.440 1.00 0.00 C ATOM 79 CG LYS A 5 -4.500 4.153 -7.780 1.00 0.00 C ATOM 80 CD LYS A 5 -5.952 4.524 -8.087 1.00 0.00 C ATOM 81 CE LYS A 5 -6.385 3.967 -9.444 1.00 0.00 C ATOM 82 NZ LYS A 5 -7.817 4.252 -9.689 1.00 0.00 N ATOM 0 H LYS A 5 -1.846 2.828 -7.844 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.623 2.984 -5.500 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.132 2.103 -8.341 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.330 2.290 -7.077 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.136 4.753 -6.946 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.871 4.388 -8.639 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.604 4.134 -7.305 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.063 5.608 -8.083 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.780 4.409 -10.235 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.212 2.891 -9.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.094 3.867 -10.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -8.392 3.809 -8.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -7.973 5.280 -9.681 1.00 0.00 H new ATOM 96 N LEU A 6 -4.279 0.300 -5.850 1.00 0.00 N ATOM 97 CA LEU A 6 -4.286 -1.100 -5.464 1.00 0.00 C ATOM 98 C LEU A 6 -3.467 -1.907 -6.472 1.00 0.00 C ATOM 99 O LEU A 6 -2.784 -2.861 -6.102 1.00 0.00 O ATOM 100 CB LEU A 6 -5.721 -1.602 -5.295 1.00 0.00 C ATOM 101 CG LEU A 6 -6.476 -1.079 -4.071 1.00 0.00 C ATOM 102 CD1 LEU A 6 -7.061 0.309 -4.339 1.00 0.00 C ATOM 103 CD2 LEU A 6 -7.546 -2.075 -3.620 1.00 0.00 C ATOM 0 H LEU A 6 -5.202 0.701 -6.015 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.811 -1.229 -4.491 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.286 -1.333 -6.188 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.700 -2.691 -5.246 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.766 -0.976 -3.250 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.592 0.657 -3.453 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.255 1.004 -4.575 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.753 0.256 -5.180 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.068 -1.679 -2.749 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.259 -2.234 -4.429 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.075 -3.023 -3.361 1.00 0.00 H new ATOM 115 N VAL A 7 -3.562 -1.496 -7.728 1.00 0.00 N ATOM 116 CA VAL A 7 -2.838 -2.169 -8.793 1.00 0.00 C ATOM 117 C VAL A 7 -1.576 -1.372 -9.129 1.00 0.00 C ATOM 118 O VAL A 7 -1.639 -0.161 -9.337 1.00 0.00 O ATOM 119 CB VAL A 7 -3.754 -2.374 -10.001 1.00 0.00 C ATOM 120 CG1 VAL A 7 -3.043 -3.164 -11.101 1.00 0.00 C ATOM 121 CG2 VAL A 7 -5.059 -3.059 -9.589 1.00 0.00 C ATOM 0 H VAL A 7 -4.130 -0.705 -8.032 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.521 -3.161 -8.471 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.003 -1.392 -10.403 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.717 -3.295 -11.948 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.156 -2.620 -11.424 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.749 -4.141 -10.716 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.692 -3.193 -10.466 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.837 -4.032 -9.150 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -5.579 -2.441 -8.857 1.00 0.00 H new ATOM 131 N PRO A 8 -0.429 -2.102 -9.172 1.00 0.00 N ATOM 132 CA PRO A 8 0.846 -1.476 -9.479 1.00 0.00 C ATOM 133 C PRO A 8 0.953 -1.154 -10.971 1.00 0.00 C ATOM 134 O PRO A 8 1.871 -1.619 -11.646 1.00 0.00 O ATOM 135 CB PRO A 8 1.895 -2.470 -9.009 1.00 0.00 C ATOM 136 CG PRO A 8 1.179 -3.805 -8.884 1.00 0.00 C ATOM 137 CD PRO A 8 -0.317 -3.538 -8.932 1.00 0.00 C ATOM 0 HA PRO A 8 0.975 -0.516 -8.980 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.719 -2.534 -9.720 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.322 -2.165 -8.054 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.474 -4.473 -9.693 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.449 -4.297 -7.950 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -0.796 -4.111 -9.726 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.800 -3.822 -7.997 1.00 0.00 H new ATOM 145 N LEU A 9 0.003 -0.360 -11.442 1.00 0.00 N ATOM 146 CA LEU A 9 -0.020 0.030 -12.842 1.00 0.00 C ATOM 147 C LEU A 9 -0.557 1.457 -12.960 1.00 0.00 C ATOM 148 O LEU A 9 0.005 2.278 -13.684 1.00 0.00 O ATOM 149 CB LEU A 9 -0.803 -0.992 -13.670 1.00 0.00 C ATOM 150 CG LEU A 9 -0.023 -2.229 -14.119 1.00 0.00 C ATOM 151 CD1 LEU A 9 -0.965 -3.408 -14.376 1.00 0.00 C ATOM 152 CD2 LEU A 9 0.848 -1.916 -15.338 1.00 0.00 C ATOM 0 H LEU A 9 -0.756 0.024 -10.880 1.00 0.00 H new ATOM 0 HA LEU A 9 0.989 0.033 -13.253 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.663 -1.321 -13.086 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.192 -0.491 -14.556 1.00 0.00 H new ATOM 0 HG LEU A 9 0.647 -2.522 -13.311 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.385 -4.274 -14.694 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.505 -3.649 -13.460 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.677 -3.141 -15.157 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.392 -2.812 -15.636 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.216 -1.584 -16.161 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.558 -1.128 -15.085 1.00 0.00 H new ATOM 164 N PHE A 10 -1.639 1.710 -12.239 1.00 0.00 N ATOM 165 CA PHE A 10 -2.258 3.025 -12.254 1.00 0.00 C ATOM 166 C PHE A 10 -1.838 3.843 -11.031 1.00 0.00 C ATOM 167 O PHE A 10 -1.803 3.326 -9.916 1.00 0.00 O ATOM 168 CB PHE A 10 -3.772 2.807 -12.210 1.00 0.00 C ATOM 169 CG PHE A 10 -4.404 2.554 -13.580 1.00 0.00 C ATOM 170 CD1 PHE A 10 -4.422 1.296 -14.099 1.00 0.00 C ATOM 171 CD2 PHE A 10 -4.947 3.586 -14.280 1.00 0.00 C ATOM 172 CE1 PHE A 10 -5.009 1.061 -15.371 1.00 0.00 C ATOM 173 CE2 PHE A 10 -5.533 3.351 -15.552 1.00 0.00 C ATOM 174 CZ PHE A 10 -5.552 2.093 -16.070 1.00 0.00 C ATOM 0 H PHE A 10 -2.103 1.027 -11.640 1.00 0.00 H new ATOM 0 HA PHE A 10 -1.950 3.570 -13.146 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.988 1.959 -11.560 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.242 3.682 -11.760 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.990 0.476 -13.544 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -4.933 4.584 -13.868 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.024 0.063 -15.783 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -5.963 4.171 -16.108 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.999 1.914 -17.037 1.00 0.00 H new ATOM 184 N SER A 11 -1.528 5.107 -11.283 1.00 0.00 N ATOM 185 CA SER A 11 -1.111 6.001 -10.216 1.00 0.00 C ATOM 186 C SER A 11 -2.094 7.168 -10.098 1.00 0.00 C ATOM 187 O SER A 11 -2.707 7.571 -11.085 1.00 0.00 O ATOM 188 CB SER A 11 0.306 6.524 -10.459 1.00 0.00 C ATOM 189 OG SER A 11 0.534 6.833 -11.831 1.00 0.00 O ATOM 0 H SER A 11 -1.557 5.532 -12.210 1.00 0.00 H new ATOM 0 HA SER A 11 -1.108 5.441 -9.281 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.472 7.416 -9.854 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.029 5.777 -10.131 1.00 0.00 H new ATOM 0 HG SER A 11 1.449 7.165 -11.944 1.00 0.00 H new ATOM 195 N LYS A 12 -2.213 7.678 -8.881 1.00 0.00 N ATOM 196 CA LYS A 12 -3.111 8.790 -8.620 1.00 0.00 C ATOM 197 C LYS A 12 -2.411 9.803 -7.712 1.00 0.00 C ATOM 198 O LYS A 12 -1.877 9.439 -6.666 1.00 0.00 O ATOM 199 CB LYS A 12 -4.444 8.284 -8.064 1.00 0.00 C ATOM 200 CG LYS A 12 -5.432 9.437 -7.874 1.00 0.00 C ATOM 201 CD LYS A 12 -5.659 9.725 -6.389 1.00 0.00 C ATOM 202 CE LYS A 12 -6.678 10.849 -6.198 1.00 0.00 C ATOM 203 NZ LYS A 12 -8.033 10.391 -6.579 1.00 0.00 N ATOM 0 H LYS A 12 -1.702 7.342 -8.065 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.355 9.308 -9.548 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.868 7.545 -8.743 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.278 7.782 -7.111 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.052 10.331 -8.368 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.381 9.189 -8.349 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.010 8.822 -5.889 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.715 10.002 -5.920 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.677 11.176 -5.158 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.395 11.711 -6.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.737 11.085 -6.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.089 10.295 -7.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.226 9.470 -6.135 1.00 0.00 H new ATOM 217 N THR A 13 -2.437 11.055 -8.146 1.00 0.00 N ATOM 218 CA THR A 13 -1.811 12.123 -7.385 1.00 0.00 C ATOM 219 C THR A 13 -2.737 12.589 -6.259 1.00 0.00 C ATOM 220 O THR A 13 -3.909 12.880 -6.495 1.00 0.00 O ATOM 221 CB THR A 13 -1.432 13.239 -8.361 1.00 0.00 C ATOM 222 OG1 THR A 13 -0.527 12.614 -9.267 1.00 0.00 O ATOM 223 CG2 THR A 13 -0.598 14.337 -7.698 1.00 0.00 C ATOM 0 H THR A 13 -2.881 11.353 -9.014 1.00 0.00 H new ATOM 0 HA THR A 13 -0.901 11.778 -6.894 1.00 0.00 H new ATOM 0 HB THR A 13 -2.337 13.676 -8.783 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.232 13.266 -9.936 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.356 15.104 -8.433 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.167 14.783 -6.882 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.323 13.907 -7.305 1.00 0.00 H new ATOM 231 N CYS A 14 -2.176 12.646 -5.060 1.00 0.00 N ATOM 232 CA CYS A 14 -2.937 13.071 -3.898 1.00 0.00 C ATOM 233 C CYS A 14 -3.200 14.574 -4.020 1.00 0.00 C ATOM 234 O CYS A 14 -2.269 15.376 -3.971 1.00 0.00 O ATOM 235 CB CYS A 14 -2.219 12.722 -2.593 1.00 0.00 C ATOM 236 SG CYS A 14 -1.388 11.091 -2.587 1.00 0.00 S ATOM 0 H CYS A 14 -1.204 12.405 -4.868 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.887 12.538 -3.867 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.477 13.493 -2.386 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.943 12.748 -1.778 1.00 0.00 H new ATOM 241 N PRO A 15 -4.506 14.917 -4.179 1.00 0.00 N ATOM 242 CA PRO A 15 -4.903 16.309 -4.308 1.00 0.00 C ATOM 243 C PRO A 15 -4.845 17.024 -2.957 1.00 0.00 C ATOM 244 O PRO A 15 -4.514 16.413 -1.941 1.00 0.00 O ATOM 245 CB PRO A 15 -6.304 16.265 -4.897 1.00 0.00 C ATOM 246 CG PRO A 15 -6.819 14.858 -4.643 1.00 0.00 C ATOM 247 CD PRO A 15 -5.635 13.994 -4.241 1.00 0.00 C ATOM 0 HA PRO A 15 -4.232 16.880 -4.950 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.949 17.008 -4.427 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.286 16.488 -5.964 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -7.572 14.864 -3.855 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -7.296 14.459 -5.538 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -5.805 13.512 -3.278 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -5.459 13.201 -4.968 1.00 0.00 H new ATOM 255 N ALA A 16 -5.171 18.308 -2.988 1.00 0.00 N ATOM 256 CA ALA A 16 -5.159 19.112 -1.777 1.00 0.00 C ATOM 257 C ALA A 16 -5.894 18.362 -0.665 1.00 0.00 C ATOM 258 O ALA A 16 -7.004 17.874 -0.868 1.00 0.00 O ATOM 259 CB ALA A 16 -5.780 20.480 -2.067 1.00 0.00 C ATOM 0 H ALA A 16 -5.445 18.811 -3.832 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.137 19.283 -1.439 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.771 21.083 -1.159 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.204 20.984 -2.843 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.808 20.349 -2.405 1.00 0.00 H new ATOM 265 N GLY A 17 -5.244 18.293 0.488 1.00 0.00 N ATOM 266 CA GLY A 17 -5.821 17.610 1.633 1.00 0.00 C ATOM 267 C GLY A 17 -4.989 16.385 2.018 1.00 0.00 C ATOM 268 O GLY A 17 -4.743 16.144 3.199 1.00 0.00 O ATOM 0 H GLY A 17 -4.323 18.699 0.653 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.878 18.295 2.479 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.841 17.303 1.402 1.00 0.00 H new ATOM 272 N LYS A 18 -4.579 15.644 1.000 1.00 0.00 N ATOM 273 CA LYS A 18 -3.779 14.450 1.217 1.00 0.00 C ATOM 274 C LYS A 18 -2.396 14.647 0.593 1.00 0.00 C ATOM 275 O LYS A 18 -2.283 15.116 -0.539 1.00 0.00 O ATOM 276 CB LYS A 18 -4.516 13.212 0.702 1.00 0.00 C ATOM 277 CG LYS A 18 -5.918 13.117 1.306 1.00 0.00 C ATOM 278 CD LYS A 18 -6.775 12.102 0.547 1.00 0.00 C ATOM 279 CE LYS A 18 -8.194 12.047 1.117 1.00 0.00 C ATOM 280 NZ LYS A 18 -8.217 11.275 2.379 1.00 0.00 N ATOM 0 H LYS A 18 -4.786 15.847 0.022 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.626 14.282 2.283 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.587 13.253 -0.385 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.947 12.316 0.951 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.847 12.827 2.354 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.397 14.096 1.278 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.814 12.371 -0.509 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.316 11.115 0.608 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.560 13.058 1.296 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.866 11.589 0.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.188 11.248 2.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.888 10.305 2.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.591 11.729 3.075 1.00 0.00 H new ATOM 294 N ASN A 19 -1.379 14.280 1.358 1.00 0.00 N ATOM 295 CA ASN A 19 -0.008 14.410 0.894 1.00 0.00 C ATOM 296 C ASN A 19 0.809 13.215 1.390 1.00 0.00 C ATOM 297 O ASN A 19 2.038 13.254 1.383 1.00 0.00 O ATOM 298 CB ASN A 19 0.639 15.684 1.439 1.00 0.00 C ATOM 299 CG ASN A 19 0.060 16.927 0.759 1.00 0.00 C ATOM 300 OD1 ASN A 19 -0.252 16.932 -0.420 1.00 0.00 O ATOM 301 ND2 ASN A 19 -0.064 17.977 1.566 1.00 0.00 N ATOM 0 H ASN A 19 -1.477 13.892 2.296 1.00 0.00 H new ATOM 0 HA ASN A 19 -0.023 14.451 -0.195 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.479 15.746 2.515 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.717 15.646 1.279 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -0.440 18.855 1.207 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.217 17.905 2.544 1.00 0.00 H new ATOM 308 N LEU A 20 0.093 12.182 1.809 1.00 0.00 N ATOM 309 CA LEU A 20 0.737 10.979 2.308 1.00 0.00 C ATOM 310 C LEU A 20 0.215 9.768 1.531 1.00 0.00 C ATOM 311 O LEU A 20 -0.820 9.847 0.871 1.00 0.00 O ATOM 312 CB LEU A 20 0.555 10.862 3.822 1.00 0.00 C ATOM 313 CG LEU A 20 1.205 11.964 4.662 1.00 0.00 C ATOM 314 CD1 LEU A 20 0.689 11.931 6.102 1.00 0.00 C ATOM 315 CD2 LEU A 20 2.731 11.874 4.598 1.00 0.00 C ATOM 0 H LEU A 20 -0.927 12.153 1.813 1.00 0.00 H new ATOM 0 HA LEU A 20 1.813 11.026 2.143 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.513 10.848 4.040 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.958 9.902 4.144 1.00 0.00 H new ATOM 0 HG LEU A 20 0.921 12.928 4.240 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.166 12.724 6.678 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.391 12.080 6.105 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.923 10.966 6.550 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.168 12.668 5.203 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.055 10.906 4.981 1.00 0.00 H new ATOM 0 HD23 LEU A 20 3.059 11.983 3.564 1.00 0.00 H new ATOM 327 N CYS A 21 0.957 8.674 1.635 1.00 0.00 N ATOM 328 CA CYS A 21 0.582 7.449 0.951 1.00 0.00 C ATOM 329 C CYS A 21 0.287 6.380 2.005 1.00 0.00 C ATOM 330 O CYS A 21 1.171 5.998 2.771 1.00 0.00 O ATOM 331 CB CYS A 21 1.664 6.996 -0.032 1.00 0.00 C ATOM 332 SG CYS A 21 2.155 8.255 -1.267 1.00 0.00 S ATOM 0 H CYS A 21 1.815 8.612 2.183 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.312 7.624 0.352 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.547 6.698 0.533 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.309 6.110 -0.558 1.00 0.00 H new ATOM 337 N TYR A 22 -0.959 5.930 2.012 1.00 0.00 N ATOM 338 CA TYR A 22 -1.382 4.913 2.961 1.00 0.00 C ATOM 339 C TYR A 22 -1.363 3.524 2.320 1.00 0.00 C ATOM 340 O TYR A 22 -1.731 3.368 1.157 1.00 0.00 O ATOM 341 CB TYR A 22 -2.821 5.266 3.343 1.00 0.00 C ATOM 342 CG TYR A 22 -3.879 4.613 2.453 1.00 0.00 C ATOM 343 CD1 TYR A 22 -4.053 3.244 2.478 1.00 0.00 C ATOM 344 CD2 TYR A 22 -4.660 5.392 1.623 1.00 0.00 C ATOM 345 CE1 TYR A 22 -5.050 2.629 1.640 1.00 0.00 C ATOM 346 CE2 TYR A 22 -5.656 4.777 0.785 1.00 0.00 C ATOM 347 CZ TYR A 22 -5.802 3.426 0.835 1.00 0.00 C ATOM 348 OH TYR A 22 -6.743 2.845 0.043 1.00 0.00 O ATOM 0 H TYR A 22 -1.689 6.250 1.376 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.714 4.890 3.822 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.995 4.967 4.376 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -2.942 6.348 3.300 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.441 2.634 3.126 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.524 6.463 1.602 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.197 1.559 1.651 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.273 5.375 0.131 1.00 0.00 H new ATOM 0 HH TYR A 22 -7.205 3.536 -0.477 1.00 0.00 H new ATOM 358 N LYS A 23 -0.930 2.550 3.107 1.00 0.00 N ATOM 359 CA LYS A 23 -0.859 1.179 2.631 1.00 0.00 C ATOM 360 C LYS A 23 -1.417 0.242 3.704 1.00 0.00 C ATOM 361 O LYS A 23 -1.061 0.352 4.876 1.00 0.00 O ATOM 362 CB LYS A 23 0.568 0.836 2.197 1.00 0.00 C ATOM 363 CG LYS A 23 0.604 -0.484 1.425 1.00 0.00 C ATOM 364 CD LYS A 23 1.697 -1.407 1.967 1.00 0.00 C ATOM 365 CE LYS A 23 3.084 -0.928 1.534 1.00 0.00 C ATOM 366 NZ LYS A 23 4.132 -1.831 2.059 1.00 0.00 N ATOM 0 H LYS A 23 -0.625 2.683 4.071 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.477 1.051 1.743 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.965 1.637 1.573 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.212 0.766 3.074 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.364 -0.979 1.499 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.781 -0.286 0.368 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.643 -1.440 3.055 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.531 -2.423 1.608 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.139 -0.891 0.446 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.254 0.086 1.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.067 -1.491 1.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.089 -1.845 3.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.978 -2.792 1.693 1.00 0.00 H new ATOM 380 N MET A 24 -2.282 -0.660 3.264 1.00 0.00 N ATOM 381 CA MET A 24 -2.893 -1.616 4.172 1.00 0.00 C ATOM 382 C MET A 24 -2.441 -3.042 3.853 1.00 0.00 C ATOM 383 O MET A 24 -2.531 -3.484 2.708 1.00 0.00 O ATOM 384 CB MET A 24 -4.417 -1.526 4.060 1.00 0.00 C ATOM 385 CG MET A 24 -5.095 -2.187 5.261 1.00 0.00 C ATOM 386 SD MET A 24 -5.383 -3.916 4.925 1.00 0.00 S ATOM 387 CE MET A 24 -7.159 -3.974 5.098 1.00 0.00 C ATOM 0 H MET A 24 -2.574 -0.749 2.291 1.00 0.00 H new ATOM 0 HA MET A 24 -2.580 -1.374 5.188 1.00 0.00 H new ATOM 0 HB2 MET A 24 -4.719 -0.481 3.997 1.00 0.00 H new ATOM 0 HB3 MET A 24 -4.747 -2.009 3.140 1.00 0.00 H new ATOM 0 HG2 MET A 24 -4.469 -2.080 6.147 1.00 0.00 H new ATOM 0 HG3 MET A 24 -6.040 -1.688 5.476 1.00 0.00 H new ATOM 0 HE1 MET A 24 -7.511 -4.987 4.902 1.00 0.00 H new ATOM 0 HE2 MET A 24 -7.436 -3.684 6.112 1.00 0.00 H new ATOM 0 HE3 MET A 24 -7.617 -3.287 4.386 1.00 0.00 H new ATOM 397 N PHE A 25 -1.964 -3.723 4.885 1.00 0.00 N ATOM 398 CA PHE A 25 -1.497 -5.090 4.728 1.00 0.00 C ATOM 399 C PHE A 25 -1.818 -5.924 5.970 1.00 0.00 C ATOM 400 O PHE A 25 -2.018 -5.379 7.054 1.00 0.00 O ATOM 401 CB PHE A 25 0.021 -5.027 4.549 1.00 0.00 C ATOM 402 CG PHE A 25 0.745 -4.242 5.644 1.00 0.00 C ATOM 403 CD1 PHE A 25 0.760 -2.882 5.610 1.00 0.00 C ATOM 404 CD2 PHE A 25 1.373 -4.904 6.653 1.00 0.00 C ATOM 405 CE1 PHE A 25 1.432 -2.154 6.627 1.00 0.00 C ATOM 406 CE2 PHE A 25 2.045 -4.175 7.670 1.00 0.00 C ATOM 407 CZ PHE A 25 2.060 -2.816 7.636 1.00 0.00 C ATOM 0 H PHE A 25 -1.891 -3.353 5.833 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.988 -5.555 3.873 1.00 0.00 H new ATOM 0 HB2 PHE A 25 0.416 -6.043 4.523 1.00 0.00 H new ATOM 0 HB3 PHE A 25 0.244 -4.573 3.583 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.261 -2.356 4.810 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.361 -5.984 6.681 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.445 -1.074 6.600 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.544 -4.700 8.471 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.570 -2.262 8.410 1.00 0.00 H new ATOM 417 N MET A 26 -1.855 -7.234 5.771 1.00 0.00 N ATOM 418 CA MET A 26 -2.148 -8.148 6.861 1.00 0.00 C ATOM 419 C MET A 26 -0.866 -8.572 7.580 1.00 0.00 C ATOM 420 O MET A 26 0.096 -8.998 6.943 1.00 0.00 O ATOM 421 CB MET A 26 -2.858 -9.387 6.311 1.00 0.00 C ATOM 422 CG MET A 26 -4.376 -9.194 6.311 1.00 0.00 C ATOM 423 SD MET A 26 -4.934 -8.754 4.673 1.00 0.00 S ATOM 424 CE MET A 26 -4.998 -10.372 3.922 1.00 0.00 C ATOM 0 H MET A 26 -1.687 -7.683 4.871 1.00 0.00 H new ATOM 0 HA MET A 26 -2.792 -7.636 7.577 1.00 0.00 H new ATOM 0 HB2 MET A 26 -2.513 -9.588 5.297 1.00 0.00 H new ATOM 0 HB3 MET A 26 -2.598 -10.257 6.914 1.00 0.00 H new ATOM 0 HG2 MET A 26 -4.868 -10.110 6.638 1.00 0.00 H new ATOM 0 HG3 MET A 26 -4.652 -8.414 7.020 1.00 0.00 H new ATOM 0 HE1 MET A 26 -5.331 -10.280 2.888 1.00 0.00 H new ATOM 0 HE2 MET A 26 -4.006 -10.824 3.945 1.00 0.00 H new ATOM 0 HE3 MET A 26 -5.696 -11.002 4.473 1.00 0.00 H new ATOM 434 N VAL A 27 -0.893 -8.441 8.898 1.00 0.00 N ATOM 435 CA VAL A 27 0.255 -8.804 9.711 1.00 0.00 C ATOM 436 C VAL A 27 0.481 -10.315 9.620 1.00 0.00 C ATOM 437 O VAL A 27 0.178 -11.049 10.559 1.00 0.00 O ATOM 438 CB VAL A 27 0.055 -8.315 11.147 1.00 0.00 C ATOM 439 CG1 VAL A 27 1.242 -8.708 12.030 1.00 0.00 C ATOM 440 CG2 VAL A 27 -0.179 -6.804 11.184 1.00 0.00 C ATOM 0 H VAL A 27 -1.693 -8.088 9.424 1.00 0.00 H new ATOM 0 HA VAL A 27 1.156 -8.317 9.339 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.835 -8.801 11.546 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.075 -8.349 13.045 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.344 -9.793 12.041 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.154 -8.262 11.633 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.318 -6.483 12.216 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.683 -6.292 10.758 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.069 -6.559 10.605 1.00 0.00 H new ATOM 450 N ALA A 28 1.011 -10.734 8.480 1.00 0.00 N ATOM 451 CA ALA A 28 1.282 -12.143 8.254 1.00 0.00 C ATOM 452 C ALA A 28 2.137 -12.299 6.995 1.00 0.00 C ATOM 453 O ALA A 28 3.078 -13.091 6.974 1.00 0.00 O ATOM 454 CB ALA A 28 -0.040 -12.908 8.158 1.00 0.00 C ATOM 0 H ALA A 28 1.260 -10.122 7.703 1.00 0.00 H new ATOM 0 HA ALA A 28 1.844 -12.564 9.088 1.00 0.00 H new ATOM 0 HB1 ALA A 28 0.163 -13.965 7.988 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -0.597 -12.790 9.087 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -0.629 -12.514 7.330 1.00 0.00 H new ATOM 460 N ALA A 29 1.781 -11.529 5.977 1.00 0.00 N ATOM 461 CA ALA A 29 2.504 -11.571 4.718 1.00 0.00 C ATOM 462 C ALA A 29 3.056 -10.179 4.405 1.00 0.00 C ATOM 463 O ALA A 29 2.496 -9.455 3.584 1.00 0.00 O ATOM 464 CB ALA A 29 1.581 -12.094 3.615 1.00 0.00 C ATOM 0 H ALA A 29 1.001 -10.872 5.999 1.00 0.00 H new ATOM 0 HA ALA A 29 3.351 -12.254 4.785 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.124 -12.125 2.670 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.240 -13.097 3.871 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.720 -11.433 3.517 1.00 0.00 H new ATOM 470 N PRO A 30 4.178 -9.837 5.094 1.00 0.00 N ATOM 471 CA PRO A 30 4.812 -8.545 4.898 1.00 0.00 C ATOM 472 C PRO A 30 5.573 -8.503 3.571 1.00 0.00 C ATOM 473 O PRO A 30 6.780 -8.266 3.551 1.00 0.00 O ATOM 474 CB PRO A 30 5.715 -8.362 6.107 1.00 0.00 C ATOM 475 CG PRO A 30 5.909 -9.750 6.696 1.00 0.00 C ATOM 476 CD PRO A 30 4.870 -10.669 6.075 1.00 0.00 C ATOM 0 HA PRO A 30 4.092 -7.730 4.829 1.00 0.00 H new ATOM 0 HB2 PRO A 30 6.670 -7.923 5.818 1.00 0.00 H new ATOM 0 HB3 PRO A 30 5.262 -7.689 6.835 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.915 -10.116 6.489 1.00 0.00 H new ATOM 0 HG3 PRO A 30 5.797 -9.724 7.780 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.337 -11.533 5.602 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.180 -11.052 6.827 1.00 0.00 H new ATOM 484 N HIS A 31 4.835 -8.736 2.495 1.00 0.00 N ATOM 485 CA HIS A 31 5.425 -8.728 1.168 1.00 0.00 C ATOM 486 C HIS A 31 4.365 -8.333 0.138 1.00 0.00 C ATOM 487 O HIS A 31 4.619 -7.499 -0.730 1.00 0.00 O ATOM 488 CB HIS A 31 6.081 -10.075 0.856 1.00 0.00 C ATOM 489 CG HIS A 31 6.608 -10.190 -0.554 1.00 0.00 C ATOM 490 ND1 HIS A 31 6.224 -11.201 -1.418 1.00 0.00 N ATOM 491 CD2 HIS A 31 7.491 -9.411 -1.242 1.00 0.00 C ATOM 492 CE1 HIS A 31 6.855 -11.029 -2.570 1.00 0.00 C ATOM 493 NE2 HIS A 31 7.640 -9.919 -2.459 1.00 0.00 N ATOM 0 H HIS A 31 3.834 -8.931 2.516 1.00 0.00 H new ATOM 0 HA HIS A 31 6.220 -7.984 1.125 1.00 0.00 H new ATOM 0 HB2 HIS A 31 6.902 -10.238 1.554 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.355 -10.869 1.027 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.985 -8.530 -0.861 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.764 -11.657 -3.444 1.00 0.00 H new ATOM 0 HE2 HIS A 31 8.242 -9.542 -3.191 1.00 0.00 H new ATOM 501 N VAL A 32 3.200 -8.950 0.267 1.00 0.00 N ATOM 502 CA VAL A 32 2.101 -8.673 -0.641 1.00 0.00 C ATOM 503 C VAL A 32 1.124 -7.705 0.028 1.00 0.00 C ATOM 504 O VAL A 32 0.579 -8.001 1.090 1.00 0.00 O ATOM 505 CB VAL A 32 1.440 -9.982 -1.078 1.00 0.00 C ATOM 506 CG1 VAL A 32 0.313 -9.720 -2.079 1.00 0.00 C ATOM 507 CG2 VAL A 32 2.473 -10.952 -1.656 1.00 0.00 C ATOM 0 H VAL A 32 2.993 -9.642 0.988 1.00 0.00 H new ATOM 0 HA VAL A 32 2.467 -8.191 -1.547 1.00 0.00 H new ATOM 0 HB VAL A 32 1.002 -10.447 -0.195 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -0.140 -10.667 -2.373 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -0.443 -9.084 -1.618 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.717 -9.222 -2.960 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.977 -11.874 -1.959 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.954 -10.498 -2.522 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.225 -11.176 -0.899 1.00 0.00 H new ATOM 517 N PRO A 33 0.926 -6.536 -0.639 1.00 0.00 N ATOM 518 CA PRO A 33 0.025 -5.521 -0.120 1.00 0.00 C ATOM 519 C PRO A 33 -1.436 -5.928 -0.329 1.00 0.00 C ATOM 520 O PRO A 33 -1.716 -6.944 -0.963 1.00 0.00 O ATOM 521 CB PRO A 33 0.398 -4.247 -0.859 1.00 0.00 C ATOM 522 CG PRO A 33 1.173 -4.691 -2.090 1.00 0.00 C ATOM 523 CD PRO A 33 1.554 -6.150 -1.899 1.00 0.00 C ATOM 0 HA PRO A 33 0.122 -5.383 0.957 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -0.492 -3.684 -1.140 1.00 0.00 H new ATOM 0 HB3 PRO A 33 1.004 -3.594 -0.231 1.00 0.00 H new ATOM 0 HG2 PRO A 33 0.567 -4.569 -2.987 1.00 0.00 H new ATOM 0 HG3 PRO A 33 2.064 -4.078 -2.222 1.00 0.00 H new ATOM 0 HD2 PRO A 33 1.195 -6.764 -2.725 1.00 0.00 H new ATOM 0 HD3 PRO A 33 2.636 -6.274 -1.856 1.00 0.00 H new ATOM 531 N VAL A 34 -2.327 -5.112 0.215 1.00 0.00 N ATOM 532 CA VAL A 34 -3.751 -5.374 0.096 1.00 0.00 C ATOM 533 C VAL A 34 -4.429 -4.184 -0.587 1.00 0.00 C ATOM 534 O VAL A 34 -5.114 -4.351 -1.595 1.00 0.00 O ATOM 535 CB VAL A 34 -4.342 -5.689 1.472 1.00 0.00 C ATOM 536 CG1 VAL A 34 -5.819 -6.073 1.359 1.00 0.00 C ATOM 537 CG2 VAL A 34 -3.542 -6.788 2.174 1.00 0.00 C ATOM 0 H VAL A 34 -2.090 -4.270 0.739 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.927 -6.251 -0.527 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.276 -4.787 2.080 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.215 -6.292 2.351 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.377 -5.246 0.920 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.918 -6.955 0.726 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.983 -6.992 3.150 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.562 -7.695 1.570 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.510 -6.461 2.304 1.00 0.00 H new ATOM 547 N LYS A 35 -4.213 -3.011 -0.012 1.00 0.00 N ATOM 548 CA LYS A 35 -4.794 -1.794 -0.553 1.00 0.00 C ATOM 549 C LYS A 35 -3.715 -0.713 -0.639 1.00 0.00 C ATOM 550 O LYS A 35 -2.686 -0.804 0.029 1.00 0.00 O ATOM 551 CB LYS A 35 -6.019 -1.376 0.263 1.00 0.00 C ATOM 552 CG LYS A 35 -7.113 -2.444 0.196 1.00 0.00 C ATOM 553 CD LYS A 35 -7.749 -2.665 1.570 1.00 0.00 C ATOM 554 CE LYS A 35 -9.149 -3.267 1.436 1.00 0.00 C ATOM 555 NZ LYS A 35 -9.068 -4.667 0.961 1.00 0.00 N ATOM 0 H LYS A 35 -3.643 -2.877 0.824 1.00 0.00 H new ATOM 0 HA LYS A 35 -5.157 -1.964 -1.567 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.730 -1.211 1.301 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -6.406 -0.430 -0.114 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -7.878 -2.141 -0.518 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -6.690 -3.380 -0.168 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -7.120 -3.328 2.164 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -7.807 -1.717 2.105 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -9.660 -3.232 2.398 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -9.741 -2.674 0.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -10.027 -5.061 0.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -8.599 -4.692 0.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -8.521 -5.233 1.641 1.00 0.00 H new ATOM 569 N ARG A 36 -3.987 0.285 -1.466 1.00 0.00 N ATOM 570 CA ARG A 36 -3.052 1.383 -1.648 1.00 0.00 C ATOM 571 C ARG A 36 -3.779 2.616 -2.188 1.00 0.00 C ATOM 572 O ARG A 36 -4.417 2.555 -3.238 1.00 0.00 O ATOM 573 CB ARG A 36 -1.931 0.996 -2.615 1.00 0.00 C ATOM 574 CG ARG A 36 -1.197 -0.256 -2.131 1.00 0.00 C ATOM 575 CD ARG A 36 -0.049 -0.618 -3.075 1.00 0.00 C ATOM 576 NE ARG A 36 -0.440 -1.760 -3.932 1.00 0.00 N ATOM 577 CZ ARG A 36 0.411 -2.440 -4.712 1.00 0.00 C ATOM 578 NH1 ARG A 36 1.706 -2.099 -4.747 1.00 0.00 N ATOM 579 NH2 ARG A 36 -0.033 -3.463 -5.456 1.00 0.00 N ATOM 0 H ARG A 36 -4.842 0.357 -2.018 1.00 0.00 H new ATOM 0 HA ARG A 36 -2.616 1.612 -0.676 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.347 0.818 -3.607 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -1.226 1.822 -2.709 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.808 -0.088 -1.127 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.896 -1.090 -2.067 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.208 0.241 -3.695 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.840 -0.873 -2.499 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.419 -2.047 -3.928 1.00 0.00 H new ATOM 0 HH11 ARG A 36 2.044 -1.322 -4.180 1.00 0.00 H new ATOM 0 HH12 ARG A 36 2.354 -2.617 -5.341 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.019 -3.724 -5.428 1.00 0.00 H new ATOM 0 HH22 ARG A 36 0.615 -3.981 -6.050 1.00 0.00 H new ATOM 593 N GLY A 37 -3.659 3.707 -1.446 1.00 0.00 N ATOM 594 CA GLY A 37 -4.297 4.952 -1.837 1.00 0.00 C ATOM 595 C GLY A 37 -3.631 6.148 -1.153 1.00 0.00 C ATOM 596 O GLY A 37 -2.562 6.012 -0.560 1.00 0.00 O ATOM 0 H GLY A 37 -3.129 3.754 -0.576 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.240 5.070 -2.919 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.354 4.921 -1.575 1.00 0.00 H new ATOM 600 N CYS A 38 -4.291 7.292 -1.258 1.00 0.00 N ATOM 601 CA CYS A 38 -3.776 8.511 -0.657 1.00 0.00 C ATOM 602 C CYS A 38 -4.532 8.759 0.649 1.00 0.00 C ATOM 603 O CYS A 38 -5.617 8.217 0.855 1.00 0.00 O ATOM 604 CB CYS A 38 -3.881 9.701 -1.613 1.00 0.00 C ATOM 605 SG CYS A 38 -2.696 9.674 -3.007 1.00 0.00 S ATOM 0 H CYS A 38 -5.178 7.401 -1.750 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.714 8.394 -0.444 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.893 9.737 -2.016 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.731 10.619 -1.045 1.00 0.00 H new ATOM 610 N ILE A 39 -3.929 9.578 1.498 1.00 0.00 N ATOM 611 CA ILE A 39 -4.532 9.904 2.779 1.00 0.00 C ATOM 612 C ILE A 39 -3.954 11.227 3.288 1.00 0.00 C ATOM 613 O ILE A 39 -2.913 11.677 2.813 1.00 0.00 O ATOM 614 CB ILE A 39 -4.367 8.743 3.761 1.00 0.00 C ATOM 615 CG1 ILE A 39 -5.476 8.754 4.815 1.00 0.00 C ATOM 616 CG2 ILE A 39 -2.974 8.754 4.394 1.00 0.00 C ATOM 617 CD1 ILE A 39 -5.725 7.347 5.363 1.00 0.00 C ATOM 0 H ILE A 39 -3.029 10.026 1.324 1.00 0.00 H new ATOM 0 HA ILE A 39 -5.607 10.046 2.668 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.461 7.810 3.205 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -5.201 9.423 5.631 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -6.394 9.146 4.378 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -2.883 7.918 5.088 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -2.219 8.661 3.613 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.826 9.690 4.932 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -6.518 7.383 6.110 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.023 6.687 4.549 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.811 6.968 5.821 1.00 0.00 H new ATOM 629 N ASP A 40 -4.656 11.812 4.248 1.00 0.00 N ATOM 630 CA ASP A 40 -4.225 13.073 4.827 1.00 0.00 C ATOM 631 C ASP A 40 -3.651 12.820 6.222 1.00 0.00 C ATOM 632 O ASP A 40 -2.565 13.299 6.546 1.00 0.00 O ATOM 633 CB ASP A 40 -5.400 14.043 4.968 1.00 0.00 C ATOM 634 CG ASP A 40 -6.564 13.530 5.817 1.00 0.00 C ATOM 635 OD1 ASP A 40 -7.232 12.582 5.351 1.00 0.00 O ATOM 636 OD2 ASP A 40 -6.759 14.096 6.914 1.00 0.00 O ATOM 0 H ASP A 40 -5.520 11.436 4.639 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.474 13.508 4.167 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.034 14.972 5.404 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -5.774 14.284 3.973 1.00 0.00 H new ATOM 641 N VAL A 41 -4.404 12.067 7.010 1.00 0.00 N ATOM 642 CA VAL A 41 -3.984 11.745 8.362 1.00 0.00 C ATOM 643 C VAL A 41 -3.736 10.239 8.469 1.00 0.00 C ATOM 644 O VAL A 41 -4.542 9.438 7.998 1.00 0.00 O ATOM 645 CB VAL A 41 -5.019 12.253 9.368 1.00 0.00 C ATOM 646 CG1 VAL A 41 -6.273 11.376 9.354 1.00 0.00 C ATOM 647 CG2 VAL A 41 -4.423 12.335 10.775 1.00 0.00 C ATOM 0 H VAL A 41 -5.303 11.670 6.737 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.046 12.247 8.600 1.00 0.00 H new ATOM 0 HB VAL A 41 -5.310 13.260 9.069 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -6.993 11.759 10.078 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -6.717 11.391 8.358 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -6.004 10.353 9.616 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -5.180 12.699 11.470 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -4.089 11.345 11.087 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.575 13.019 10.771 1.00 0.00 H new ATOM 657 N CYS A 42 -2.617 9.898 9.092 1.00 0.00 N ATOM 658 CA CYS A 42 -2.253 8.502 9.267 1.00 0.00 C ATOM 659 C CYS A 42 -3.085 7.929 10.415 1.00 0.00 C ATOM 660 O CYS A 42 -3.027 8.426 11.538 1.00 0.00 O ATOM 661 CB CYS A 42 -0.752 8.336 9.512 1.00 0.00 C ATOM 662 SG CYS A 42 -0.102 6.656 9.186 1.00 0.00 S ATOM 0 H CYS A 42 -1.951 10.565 9.482 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.469 7.950 8.352 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.215 9.046 8.884 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.536 8.599 10.547 1.00 0.00 H new ATOM 667 N PRO A 43 -3.862 6.862 10.085 1.00 0.00 N ATOM 668 CA PRO A 43 -4.705 6.215 11.075 1.00 0.00 C ATOM 669 C PRO A 43 -3.872 5.357 12.029 1.00 0.00 C ATOM 670 O PRO A 43 -2.650 5.290 11.903 1.00 0.00 O ATOM 671 CB PRO A 43 -5.707 5.404 10.269 1.00 0.00 C ATOM 672 CG PRO A 43 -5.104 5.256 8.882 1.00 0.00 C ATOM 673 CD PRO A 43 -3.956 6.245 8.765 1.00 0.00 C ATOM 0 HA PRO A 43 -5.217 6.928 11.721 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -5.879 4.430 10.726 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.672 5.909 10.224 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.748 4.238 8.727 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -5.855 5.451 8.116 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -3.027 5.743 8.496 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.152 6.989 7.993 1.00 0.00 H new ATOM 681 N LYS A 44 -4.566 4.723 12.963 1.00 0.00 N ATOM 682 CA LYS A 44 -3.905 3.872 13.938 1.00 0.00 C ATOM 683 C LYS A 44 -3.831 2.443 13.395 1.00 0.00 C ATOM 684 O LYS A 44 -4.601 2.071 12.511 1.00 0.00 O ATOM 685 CB LYS A 44 -4.598 3.977 15.298 1.00 0.00 C ATOM 686 CG LYS A 44 -3.604 3.750 16.438 1.00 0.00 C ATOM 687 CD LYS A 44 -2.590 4.894 16.519 1.00 0.00 C ATOM 688 CE LYS A 44 -2.028 5.029 17.935 1.00 0.00 C ATOM 689 NZ LYS A 44 -1.004 6.097 17.987 1.00 0.00 N ATOM 0 H LYS A 44 -5.579 4.782 13.065 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.880 4.205 14.101 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -5.057 4.960 15.401 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.401 3.242 15.359 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -4.141 3.668 17.383 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.081 2.806 16.286 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -1.776 4.714 15.817 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.066 5.828 16.222 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -2.834 5.256 18.632 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -1.590 4.082 18.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -0.633 6.175 18.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -0.227 5.865 17.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -1.432 7.002 17.706 1.00 0.00 H new ATOM 703 N SER A 45 -2.897 1.682 13.946 1.00 0.00 N ATOM 704 CA SER A 45 -2.712 0.303 13.528 1.00 0.00 C ATOM 705 C SER A 45 -3.361 -0.642 14.541 1.00 0.00 C ATOM 706 O SER A 45 -3.668 -0.240 15.662 1.00 0.00 O ATOM 707 CB SER A 45 -1.227 -0.029 13.367 1.00 0.00 C ATOM 708 OG SER A 45 -0.714 0.413 12.113 1.00 0.00 O ATOM 0 H SER A 45 -2.260 1.995 14.679 1.00 0.00 H new ATOM 0 HA SER A 45 -3.193 0.172 12.559 1.00 0.00 H new ATOM 0 HB2 SER A 45 -0.662 0.437 14.174 1.00 0.00 H new ATOM 0 HB3 SER A 45 -1.084 -1.106 13.458 1.00 0.00 H new ATOM 0 HG SER A 45 0.237 0.184 12.049 1.00 0.00 H new ATOM 714 N SER A 46 -3.549 -1.881 14.111 1.00 0.00 N ATOM 715 CA SER A 46 -4.156 -2.886 14.966 1.00 0.00 C ATOM 716 C SER A 46 -3.286 -4.145 14.992 1.00 0.00 C ATOM 717 O SER A 46 -2.208 -4.171 14.400 1.00 0.00 O ATOM 718 CB SER A 46 -5.571 -3.228 14.497 1.00 0.00 C ATOM 719 OG SER A 46 -5.570 -3.883 13.231 1.00 0.00 O ATOM 0 H SER A 46 -3.291 -2.212 13.181 1.00 0.00 H new ATOM 0 HA SER A 46 -4.226 -2.479 15.975 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.053 -3.868 15.236 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.162 -2.315 14.432 1.00 0.00 H new ATOM 0 HG SER A 46 -4.738 -3.676 12.756 1.00 0.00 H new ATOM 725 N LEU A 47 -3.788 -5.158 15.683 1.00 0.00 N ATOM 726 CA LEU A 47 -3.070 -6.417 15.794 1.00 0.00 C ATOM 727 C LEU A 47 -3.391 -7.290 14.579 1.00 0.00 C ATOM 728 O LEU A 47 -2.689 -8.262 14.306 1.00 0.00 O ATOM 729 CB LEU A 47 -3.374 -7.091 17.133 1.00 0.00 C ATOM 730 CG LEU A 47 -3.099 -6.253 18.383 1.00 0.00 C ATOM 731 CD1 LEU A 47 -3.574 -6.977 19.644 1.00 0.00 C ATOM 732 CD2 LEU A 47 -1.622 -5.864 18.468 1.00 0.00 C ATOM 0 H LEU A 47 -4.683 -5.133 16.172 1.00 0.00 H new ATOM 0 HA LEU A 47 -1.994 -6.244 15.788 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -4.424 -7.384 17.140 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -2.787 -8.007 17.198 1.00 0.00 H new ATOM 0 HG LEU A 47 -3.672 -5.329 18.307 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -3.367 -6.360 20.518 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -4.646 -7.161 19.576 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -3.048 -7.927 19.738 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -1.454 -5.269 19.366 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.010 -6.765 18.510 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -1.348 -5.280 17.589 1.00 0.00 H new ATOM 744 N LEU A 48 -4.453 -6.911 13.882 1.00 0.00 N ATOM 745 CA LEU A 48 -4.876 -7.648 12.703 1.00 0.00 C ATOM 746 C LEU A 48 -4.266 -7.001 11.457 1.00 0.00 C ATOM 747 O LEU A 48 -3.400 -7.587 10.810 1.00 0.00 O ATOM 748 CB LEU A 48 -6.401 -7.755 12.656 1.00 0.00 C ATOM 749 CG LEU A 48 -6.983 -8.542 11.480 1.00 0.00 C ATOM 750 CD1 LEU A 48 -6.688 -10.037 11.622 1.00 0.00 C ATOM 751 CD2 LEU A 48 -8.479 -8.265 11.322 1.00 0.00 C ATOM 0 H LEU A 48 -5.033 -6.104 14.111 1.00 0.00 H new ATOM 0 HA LEU A 48 -4.509 -8.674 12.743 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.741 -8.219 13.582 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.815 -6.747 12.633 1.00 0.00 H new ATOM 0 HG LEU A 48 -6.495 -8.203 10.566 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -7.112 -10.574 10.774 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.610 -10.194 11.648 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.132 -10.409 12.545 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -8.868 -8.837 10.479 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -9.002 -8.559 12.232 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -8.635 -7.201 11.142 1.00 0.00 H new ATOM 763 N VAL A 49 -4.743 -5.801 11.159 1.00 0.00 N ATOM 764 CA VAL A 49 -4.256 -5.069 10.003 1.00 0.00 C ATOM 765 C VAL A 49 -3.256 -4.005 10.462 1.00 0.00 C ATOM 766 O VAL A 49 -3.334 -3.521 11.590 1.00 0.00 O ATOM 767 CB VAL A 49 -5.433 -4.484 9.220 1.00 0.00 C ATOM 768 CG1 VAL A 49 -4.973 -3.348 8.305 1.00 0.00 C ATOM 769 CG2 VAL A 49 -6.156 -5.571 8.423 1.00 0.00 C ATOM 0 H VAL A 49 -5.461 -5.318 11.698 1.00 0.00 H new ATOM 0 HA VAL A 49 -3.730 -5.738 9.322 1.00 0.00 H new ATOM 0 HB VAL A 49 -6.140 -4.070 9.939 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -5.829 -2.950 7.760 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -4.525 -2.556 8.905 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -4.236 -3.727 7.597 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -6.988 -5.128 7.876 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -5.461 -6.029 7.719 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -6.535 -6.332 9.106 1.00 0.00 H new ATOM 779 N LYS A 50 -2.340 -3.674 9.564 1.00 0.00 N ATOM 780 CA LYS A 50 -1.326 -2.677 9.863 1.00 0.00 C ATOM 781 C LYS A 50 -1.317 -1.618 8.759 1.00 0.00 C ATOM 782 O LYS A 50 -1.309 -1.951 7.575 1.00 0.00 O ATOM 783 CB LYS A 50 0.033 -3.345 10.086 1.00 0.00 C ATOM 784 CG LYS A 50 0.327 -3.507 11.579 1.00 0.00 C ATOM 785 CD LYS A 50 1.769 -3.962 11.808 1.00 0.00 C ATOM 786 CE LYS A 50 2.714 -2.762 11.905 1.00 0.00 C ATOM 787 NZ LYS A 50 2.667 -2.175 13.263 1.00 0.00 N ATOM 0 H LYS A 50 -2.279 -4.078 8.630 1.00 0.00 H new ATOM 0 HA LYS A 50 -1.560 -2.164 10.796 1.00 0.00 H new ATOM 0 HB2 LYS A 50 0.046 -4.321 9.601 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.817 -2.747 9.620 1.00 0.00 H new ATOM 0 HG2 LYS A 50 0.155 -2.561 12.092 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -0.360 -4.234 12.012 1.00 0.00 H new ATOM 0 HD2 LYS A 50 1.827 -4.550 12.724 1.00 0.00 H new ATOM 0 HD3 LYS A 50 2.083 -4.612 10.991 1.00 0.00 H new ATOM 0 HE2 LYS A 50 3.732 -3.073 11.672 1.00 0.00 H new ATOM 0 HE3 LYS A 50 2.434 -2.010 11.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 3.314 -1.362 13.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.698 -1.860 13.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 2.956 -2.890 13.961 1.00 0.00 H new ATOM 801 N TYR A 51 -1.318 -0.364 9.187 1.00 0.00 N ATOM 802 CA TYR A 51 -1.310 0.746 8.249 1.00 0.00 C ATOM 803 C TYR A 51 -0.005 1.537 8.347 1.00 0.00 C ATOM 804 O TYR A 51 0.326 2.068 9.407 1.00 0.00 O ATOM 805 CB TYR A 51 -2.474 1.652 8.658 1.00 0.00 C ATOM 806 CG TYR A 51 -3.847 1.135 8.225 1.00 0.00 C ATOM 807 CD1 TYR A 51 -4.316 1.404 6.955 1.00 0.00 C ATOM 808 CD2 TYR A 51 -4.617 0.401 9.104 1.00 0.00 C ATOM 809 CE1 TYR A 51 -5.608 0.918 6.547 1.00 0.00 C ATOM 810 CE2 TYR A 51 -5.909 -0.085 8.696 1.00 0.00 C ATOM 811 CZ TYR A 51 -6.341 0.197 7.437 1.00 0.00 C ATOM 812 OH TYR A 51 -7.562 -0.262 7.052 1.00 0.00 O ATOM 0 H TYR A 51 -1.324 -0.092 10.170 1.00 0.00 H new ATOM 0 HA TYR A 51 -1.402 0.384 7.225 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -2.466 1.769 9.742 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -2.318 2.642 8.229 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -3.714 1.979 6.267 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -4.250 0.191 10.098 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.987 1.121 5.556 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.522 -0.661 9.374 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.971 -0.761 7.789 1.00 0.00 H new ATOM 822 N VAL A 52 0.702 1.592 7.228 1.00 0.00 N ATOM 823 CA VAL A 52 1.965 2.310 7.174 1.00 0.00 C ATOM 824 C VAL A 52 1.842 3.476 6.192 1.00 0.00 C ATOM 825 O VAL A 52 1.393 3.295 5.061 1.00 0.00 O ATOM 826 CB VAL A 52 3.099 1.347 6.820 1.00 0.00 C ATOM 827 CG1 VAL A 52 4.328 2.108 6.318 1.00 0.00 C ATOM 828 CG2 VAL A 52 3.455 0.456 8.012 1.00 0.00 C ATOM 0 H VAL A 52 0.425 1.151 6.351 1.00 0.00 H new ATOM 0 HA VAL A 52 2.207 2.731 8.150 1.00 0.00 H new ATOM 0 HB VAL A 52 2.751 0.703 6.013 1.00 0.00 H new ATOM 0 HG11 VAL A 52 5.120 1.400 6.073 1.00 0.00 H new ATOM 0 HG12 VAL A 52 4.064 2.679 5.428 1.00 0.00 H new ATOM 0 HG13 VAL A 52 4.677 2.788 7.095 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.264 -0.219 7.733 1.00 0.00 H new ATOM 0 HG22 VAL A 52 3.774 1.078 8.849 1.00 0.00 H new ATOM 0 HG23 VAL A 52 2.581 -0.126 8.305 1.00 0.00 H new ATOM 838 N CYS A 53 2.248 4.647 6.660 1.00 0.00 N ATOM 839 CA CYS A 53 2.189 5.843 5.837 1.00 0.00 C ATOM 840 C CYS A 53 3.621 6.302 5.553 1.00 0.00 C ATOM 841 O CYS A 53 4.479 6.252 6.433 1.00 0.00 O ATOM 842 CB CYS A 53 1.357 6.944 6.497 1.00 0.00 C ATOM 843 SG CYS A 53 -0.243 6.387 7.187 1.00 0.00 S ATOM 0 H CYS A 53 2.619 4.793 7.599 1.00 0.00 H new ATOM 0 HA CYS A 53 1.688 5.615 4.896 1.00 0.00 H new ATOM 0 HB2 CYS A 53 1.945 7.394 7.297 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.167 7.726 5.762 1.00 0.00 H new ATOM 848 N CYS A 54 3.835 6.739 4.320 1.00 0.00 N ATOM 849 CA CYS A 54 5.148 7.206 3.909 1.00 0.00 C ATOM 850 C CYS A 54 4.969 8.498 3.109 1.00 0.00 C ATOM 851 O CYS A 54 4.015 8.632 2.344 1.00 0.00 O ATOM 852 CB CYS A 54 5.904 6.141 3.113 1.00 0.00 C ATOM 853 SG CYS A 54 4.855 5.105 2.028 1.00 0.00 S ATOM 0 H CYS A 54 3.121 6.779 3.593 1.00 0.00 H new ATOM 0 HA CYS A 54 5.758 7.407 4.790 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.660 6.633 2.501 1.00 0.00 H new ATOM 0 HB3 CYS A 54 6.432 5.492 3.812 1.00 0.00 H new ATOM 858 N ASN A 55 5.902 9.417 3.313 1.00 0.00 N ATOM 859 CA ASN A 55 5.860 10.693 2.620 1.00 0.00 C ATOM 860 C ASN A 55 6.825 10.657 1.433 1.00 0.00 C ATOM 861 O ASN A 55 7.603 11.588 1.233 1.00 0.00 O ATOM 862 CB ASN A 55 6.288 11.835 3.543 1.00 0.00 C ATOM 863 CG ASN A 55 7.726 11.640 4.027 1.00 0.00 C ATOM 864 OD1 ASN A 55 8.254 10.541 4.057 1.00 0.00 O ATOM 865 ND2 ASN A 55 8.328 12.765 4.402 1.00 0.00 N ATOM 0 H ASN A 55 6.692 9.303 3.949 1.00 0.00 H new ATOM 0 HA ASN A 55 4.836 10.862 2.288 1.00 0.00 H new ATOM 0 HB2 ASN A 55 6.204 12.785 3.015 1.00 0.00 H new ATOM 0 HB3 ASN A 55 5.616 11.886 4.400 1.00 0.00 H new ATOM 0 HD21 ASN A 55 9.290 12.740 4.740 1.00 0.00 H new ATOM 0 HD22 ASN A 55 7.828 13.652 4.351 1.00 0.00 H new ATOM 872 N THR A 56 6.744 9.571 0.678 1.00 0.00 N ATOM 873 CA THR A 56 7.601 9.401 -0.483 1.00 0.00 C ATOM 874 C THR A 56 6.771 9.001 -1.704 1.00 0.00 C ATOM 875 O THR A 56 5.744 8.338 -1.571 1.00 0.00 O ATOM 876 CB THR A 56 8.685 8.382 -0.125 1.00 0.00 C ATOM 877 OG1 THR A 56 8.058 7.529 0.829 1.00 0.00 O ATOM 878 CG2 THR A 56 9.848 9.011 0.644 1.00 0.00 C ATOM 0 H THR A 56 6.098 8.800 0.848 1.00 0.00 H new ATOM 0 HA THR A 56 8.090 10.336 -0.754 1.00 0.00 H new ATOM 0 HB THR A 56 9.062 7.917 -1.036 1.00 0.00 H new ATOM 0 HG1 THR A 56 8.690 6.837 1.114 1.00 0.00 H new ATOM 0 HG21 THR A 56 10.589 8.245 0.873 1.00 0.00 H new ATOM 0 HG22 THR A 56 10.307 9.790 0.036 1.00 0.00 H new ATOM 0 HG23 THR A 56 9.477 9.447 1.572 1.00 0.00 H new ATOM 886 N ASP A 57 7.247 9.423 -2.867 1.00 0.00 N ATOM 887 CA ASP A 57 6.562 9.117 -4.111 1.00 0.00 C ATOM 888 C ASP A 57 6.653 7.614 -4.383 1.00 0.00 C ATOM 889 O ASP A 57 7.698 7.003 -4.168 1.00 0.00 O ATOM 890 CB ASP A 57 7.206 9.850 -5.289 1.00 0.00 C ATOM 891 CG ASP A 57 7.130 11.377 -5.221 1.00 0.00 C ATOM 892 OD1 ASP A 57 5.998 11.895 -5.338 1.00 0.00 O ATOM 893 OD2 ASP A 57 8.205 11.991 -5.052 1.00 0.00 O ATOM 0 H ASP A 57 8.099 9.974 -2.973 1.00 0.00 H new ATOM 0 HA ASP A 57 5.524 9.436 -4.011 1.00 0.00 H new ATOM 0 HB2 ASP A 57 8.254 9.556 -5.351 1.00 0.00 H new ATOM 0 HB3 ASP A 57 6.726 9.518 -6.210 1.00 0.00 H new ATOM 898 N LYS A 58 5.543 7.062 -4.851 1.00 0.00 N ATOM 899 CA LYS A 58 5.485 5.642 -5.154 1.00 0.00 C ATOM 900 C LYS A 58 6.211 4.860 -4.058 1.00 0.00 C ATOM 901 O LYS A 58 7.151 4.117 -4.339 1.00 0.00 O ATOM 902 CB LYS A 58 6.022 5.372 -6.561 1.00 0.00 C ATOM 903 CG LYS A 58 5.346 6.280 -7.590 1.00 0.00 C ATOM 904 CD LYS A 58 6.024 6.162 -8.956 1.00 0.00 C ATOM 905 CE LYS A 58 5.781 4.782 -9.571 1.00 0.00 C ATOM 906 NZ LYS A 58 7.020 3.974 -9.536 1.00 0.00 N ATOM 0 H LYS A 58 4.677 7.572 -5.028 1.00 0.00 H new ATOM 0 HA LYS A 58 4.451 5.296 -5.160 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.100 5.534 -6.580 1.00 0.00 H new ATOM 0 HB3 LYS A 58 5.852 4.328 -6.825 1.00 0.00 H new ATOM 0 HG2 LYS A 58 4.293 6.014 -7.679 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.385 7.314 -7.249 1.00 0.00 H new ATOM 0 HD2 LYS A 58 5.642 6.934 -9.624 1.00 0.00 H new ATOM 0 HD3 LYS A 58 7.095 6.334 -8.850 1.00 0.00 H new ATOM 0 HE2 LYS A 58 4.989 4.268 -9.025 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.440 4.891 -10.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 6.838 3.041 -9.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 7.765 4.458 -10.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 7.329 3.855 -8.550 1.00 0.00 H new ATOM 920 N CYS A 59 5.749 5.054 -2.831 1.00 0.00 N ATOM 921 CA CYS A 59 6.344 4.377 -1.692 1.00 0.00 C ATOM 922 C CYS A 59 5.460 3.182 -1.328 1.00 0.00 C ATOM 923 O CYS A 59 5.963 2.095 -1.049 1.00 0.00 O ATOM 924 CB CYS A 59 6.536 5.326 -0.507 1.00 0.00 C ATOM 925 SG CYS A 59 4.986 5.973 0.218 1.00 0.00 S ATOM 0 H CYS A 59 4.969 5.670 -2.601 1.00 0.00 H new ATOM 0 HA CYS A 59 7.341 4.024 -1.956 1.00 0.00 H new ATOM 0 HB2 CYS A 59 7.094 4.805 0.271 1.00 0.00 H new ATOM 0 HB3 CYS A 59 7.149 6.168 -0.830 1.00 0.00 H new ATOM 930 N ASN A 60 4.157 3.424 -1.344 1.00 0.00 N ATOM 931 CA ASN A 60 3.198 2.382 -1.020 1.00 0.00 C ATOM 932 C ASN A 60 2.999 1.481 -2.240 1.00 0.00 C ATOM 933 O ASN A 60 3.881 0.698 -2.589 1.00 0.00 O ATOM 934 CB ASN A 60 1.841 2.979 -0.646 1.00 0.00 C ATOM 935 CG ASN A 60 1.243 3.758 -1.819 1.00 0.00 C ATOM 936 OD1 ASN A 60 1.924 4.138 -2.757 1.00 0.00 O ATOM 937 ND2 ASN A 60 -0.065 3.975 -1.713 1.00 0.00 N ATOM 0 H ASN A 60 3.743 4.327 -1.576 1.00 0.00 H new ATOM 0 HA ASN A 60 3.588 1.816 -0.174 1.00 0.00 H new ATOM 0 HB2 ASN A 60 1.159 2.183 -0.348 1.00 0.00 H new ATOM 0 HB3 ASN A 60 1.955 3.639 0.214 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -0.558 4.487 -2.444 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -0.575 3.629 -0.900 1.00 0.00 H new TER 944 ASN A 60 HETATM 945 O HOH A 61 -0.618 -8.721 3.377 1.00 0.00 O HETATM 948 O HOH A 62 4.908 -12.347 8.985 1.00 0.00 O