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 -165:sc= -0.0242 (180deg=-0.33) USER MOD Single : A 0 MET N :NH3+ -152:sc= 1.16 (180deg=0.37) USER MOD Single : A 2 LYS NZ :NH3+ -172:sc= -0.0044 (180deg=-0.0679) USER MOD Single : A 4 ASN : amide:sc= -1.94! C(o=-1.9!,f=-4.4!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.107 USER MOD Single : A 18 LYS NZ :NH3+ 166:sc= 0.845 (180deg=0.732) USER MOD Single : A 19 ASN : amide:sc= -0.517 K(o=-0.52,f=-1.5) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.00749) USER MOD Single : A 24 MET CE :methyl -154:sc= -0.179 (180deg=-1.1) USER MOD Single : A 26 MET CE :methyl -165:sc= 0 (180deg=-0.142) USER MOD Single : A 27 MET CE :methyl -165:sc= -0.0215 (180deg=-0.316) 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= 0.705 K(o=0.7,f=-3.6!) USER MOD Single : A 46 SER OG : rot -29:sc= 1.3 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= 0.0801 K(o=0.08,f=-4!) USER MOD Single : A 56 THR OG1 : rot 121:sc= -1.52! USER MOD Single : A 60 ASN : amide:sc= -0.631 K(o=-0.63,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 -8.550 10.117 -0.616 1.00 0.00 N ATOM 2 CA MET A 0 -7.743 10.298 -1.811 1.00 0.00 C ATOM 3 C MET A 0 -7.885 9.104 -2.756 1.00 0.00 C ATOM 4 O MET A 0 -8.985 8.799 -3.212 1.00 0.00 O ATOM 5 CB MET A 0 -6.279 10.505 -1.428 1.00 0.00 C ATOM 6 CG MET A 0 -6.013 11.759 -0.607 1.00 0.00 C ATOM 7 SD MET A 0 -6.347 13.275 -1.525 1.00 0.00 S ATOM 8 CE MET A 0 -5.008 13.250 -2.715 1.00 0.00 C ATOM 0 H1 MET A 0 -8.826 11.046 -0.240 1.00 0.00 H new ATOM 0 H2 MET A 0 -9.403 9.572 -0.853 1.00 0.00 H new ATOM 0 H3 MET A 0 -7.999 9.603 0.101 1.00 0.00 H new ATOM 0 HA MET A 0 -8.100 11.184 -2.335 1.00 0.00 H new ATOM 0 HB2 MET A 0 -5.938 9.637 -0.863 1.00 0.00 H new ATOM 0 HB3 MET A 0 -5.681 10.548 -2.338 1.00 0.00 H new ATOM 0 HG2 MET A 0 -6.631 11.739 0.290 1.00 0.00 H new ATOM 0 HG3 MET A 0 -4.974 11.760 -0.278 1.00 0.00 H new ATOM 0 HE1 MET A 0 -4.912 14.233 -3.175 1.00 0.00 H new ATOM 0 HE2 MET A 0 -4.077 12.993 -2.210 1.00 0.00 H new ATOM 0 HE3 MET A 0 -5.219 12.508 -3.485 1.00 0.00 H new ATOM 21 N LEU A 1 -6.758 8.463 -3.021 1.00 0.00 N ATOM 22 CA LEU A 1 -6.751 7.274 -3.858 1.00 0.00 C ATOM 23 C LEU A 1 -7.307 6.091 -3.060 1.00 0.00 C ATOM 24 O LEU A 1 -7.714 6.248 -1.910 1.00 0.00 O ATOM 25 CB LEU A 1 -5.335 6.979 -4.365 1.00 0.00 C ATOM 26 CG LEU A 1 -4.979 7.616 -5.714 1.00 0.00 C ATOM 27 CD1 LEU A 1 -4.512 9.051 -5.507 1.00 0.00 C ATOM 28 CD2 LEU A 1 -3.897 6.791 -6.397 1.00 0.00 C ATOM 0 H LEU A 1 -5.842 8.744 -2.671 1.00 0.00 H new ATOM 0 HA LEU A 1 -7.384 7.442 -4.730 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -4.620 7.324 -3.618 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -5.214 5.899 -4.448 1.00 0.00 H new ATOM 0 HG LEU A 1 -5.863 7.633 -6.352 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -4.262 9.495 -6.471 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -5.308 9.629 -5.038 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -3.632 9.058 -4.865 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -3.645 7.244 -7.356 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -3.009 6.760 -5.765 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -4.261 5.777 -6.560 1.00 0.00 H new ATOM 40 N LYS A 2 -7.305 4.933 -3.705 1.00 0.00 N ATOM 41 CA LYS A 2 -7.653 3.698 -3.024 1.00 0.00 C ATOM 42 C LYS A 2 -6.476 2.723 -3.112 1.00 0.00 C ATOM 43 O LYS A 2 -5.833 2.616 -4.154 1.00 0.00 O ATOM 44 CB LYS A 2 -8.916 3.082 -3.626 1.00 0.00 C ATOM 45 CG LYS A 2 -10.084 4.049 -3.767 1.00 0.00 C ATOM 46 CD LYS A 2 -10.604 4.490 -2.407 1.00 0.00 C ATOM 47 CE LYS A 2 -11.842 5.364 -2.543 1.00 0.00 C ATOM 48 NZ LYS A 2 -11.547 6.639 -3.250 1.00 0.00 N ATOM 0 H LYS A 2 -7.068 4.825 -4.691 1.00 0.00 H new ATOM 0 HA LYS A 2 -7.861 3.914 -1.976 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -8.675 2.677 -4.609 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -9.228 2.243 -3.004 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -9.769 4.922 -4.339 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -10.887 3.573 -4.329 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -10.840 3.613 -1.804 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -9.825 5.040 -1.879 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -12.614 4.818 -3.086 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -12.243 5.582 -1.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -12.378 7.262 -3.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -10.737 7.108 -2.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -11.319 6.440 -4.245 1.00 0.00 H new ATOM 62 N CYS A 3 -6.233 2.039 -2.003 1.00 0.00 N ATOM 63 CA CYS A 3 -5.202 1.013 -1.969 1.00 0.00 C ATOM 64 C CYS A 3 -5.839 -0.291 -1.486 1.00 0.00 C ATOM 65 O CYS A 3 -6.870 -0.271 -0.814 1.00 0.00 O ATOM 66 CB CYS A 3 -4.201 1.553 -0.947 1.00 0.00 C ATOM 67 SG CYS A 3 -3.417 3.113 -1.419 1.00 0.00 S ATOM 0 H CYS A 3 -6.731 2.174 -1.123 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.731 0.807 -2.930 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.712 1.691 0.006 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.425 0.805 -0.787 1.00 0.00 H new ATOM 73 N ASN A 4 -5.198 -1.393 -1.848 1.00 0.00 N ATOM 74 CA ASN A 4 -5.722 -2.707 -1.510 1.00 0.00 C ATOM 75 C ASN A 4 -5.342 -3.045 -0.066 1.00 0.00 C ATOM 76 O ASN A 4 -4.371 -2.509 0.465 1.00 0.00 O ATOM 77 CB ASN A 4 -5.224 -3.776 -2.464 1.00 0.00 C ATOM 78 CG ASN A 4 -5.789 -3.658 -3.852 1.00 0.00 C ATOM 79 OD1 ASN A 4 -6.871 -3.096 -4.059 1.00 0.00 O ATOM 80 ND2 ASN A 4 -5.105 -4.258 -4.793 1.00 0.00 N ATOM 0 H ASN A 4 -4.322 -1.404 -2.371 1.00 0.00 H new ATOM 0 HA ASN A 4 -6.808 -2.681 -1.605 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.137 -3.724 -2.518 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -5.476 -4.757 -2.061 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -5.460 -4.276 -5.749 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -4.217 -4.707 -4.570 1.00 0.00 H new ATOM 87 N LYS A 5 -6.128 -3.931 0.525 1.00 0.00 N ATOM 88 CA LYS A 5 -5.854 -4.391 1.877 1.00 0.00 C ATOM 89 C LYS A 5 -6.123 -5.893 1.965 1.00 0.00 C ATOM 90 O LYS A 5 -5.207 -6.700 1.823 1.00 0.00 O ATOM 91 CB LYS A 5 -6.703 -3.629 2.895 1.00 0.00 C ATOM 92 CG LYS A 5 -6.481 -4.051 4.341 1.00 0.00 C ATOM 93 CD LYS A 5 -7.393 -3.286 5.288 1.00 0.00 C ATOM 94 CE LYS A 5 -8.844 -3.713 5.125 1.00 0.00 C ATOM 95 NZ LYS A 5 -9.729 -3.078 6.140 1.00 0.00 N ATOM 0 H LYS A 5 -6.955 -4.343 0.093 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.807 -4.200 2.112 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.490 -2.564 2.803 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.756 -3.766 2.647 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.664 -5.121 4.442 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.441 -3.878 4.616 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.076 -3.455 6.317 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.303 -2.216 5.098 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -9.190 -3.448 4.126 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -8.915 -4.797 5.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -10.709 -3.395 5.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -9.415 -3.351 7.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.682 -2.044 6.043 1.00 0.00 H new ATOM 109 N LEU A 6 -7.385 -6.225 2.195 1.00 0.00 N ATOM 110 CA LEU A 6 -7.781 -7.615 2.334 1.00 0.00 C ATOM 111 C LEU A 6 -8.158 -8.171 0.960 1.00 0.00 C ATOM 112 O LEU A 6 -8.836 -7.503 0.180 1.00 0.00 O ATOM 113 CB LEU A 6 -8.948 -7.748 3.320 1.00 0.00 C ATOM 114 CG LEU A 6 -9.414 -9.184 3.591 1.00 0.00 C ATOM 115 CD1 LEU A 6 -8.323 -9.957 4.321 1.00 0.00 C ATOM 116 CD2 LEU A 6 -10.696 -9.158 4.409 1.00 0.00 C ATOM 0 H LEU A 6 -8.147 -5.554 2.289 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.946 -8.191 2.733 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -8.656 -7.293 4.267 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.793 -7.175 2.938 1.00 0.00 H new ATOM 0 HG LEU A 6 -9.613 -9.686 2.644 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.663 -10.975 4.509 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.422 -9.982 3.707 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.102 -9.467 5.269 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -11.026 -10.179 4.601 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -10.513 -8.652 5.357 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -11.469 -8.625 3.856 1.00 0.00 H new ATOM 128 N VAL A 7 -7.707 -9.392 0.704 1.00 0.00 N ATOM 129 CA VAL A 7 -8.057 -10.079 -0.526 1.00 0.00 C ATOM 130 C VAL A 7 -9.564 -10.343 -0.545 1.00 0.00 C ATOM 131 O VAL A 7 -10.192 -10.459 0.507 1.00 0.00 O ATOM 132 CB VAL A 7 -7.293 -11.407 -0.682 1.00 0.00 C ATOM 133 CG1 VAL A 7 -5.794 -11.156 -0.743 1.00 0.00 C ATOM 134 CG2 VAL A 7 -7.627 -12.352 0.463 1.00 0.00 C ATOM 0 H VAL A 7 -7.101 -9.923 1.330 1.00 0.00 H new ATOM 0 HA VAL A 7 -7.775 -9.439 -1.362 1.00 0.00 H new ATOM 0 HB VAL A 7 -7.603 -11.874 -1.617 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.270 -12.106 -0.853 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -5.567 -10.515 -1.595 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -5.469 -10.667 0.176 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.078 -13.285 0.336 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.345 -11.891 1.409 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -8.697 -12.558 0.464 1.00 0.00 H new ATOM 144 N PRO A 8 -10.115 -10.437 -1.786 1.00 0.00 N ATOM 145 CA PRO A 8 -9.295 -10.327 -2.980 1.00 0.00 C ATOM 146 C PRO A 8 -9.079 -8.865 -3.366 1.00 0.00 C ATOM 147 O PRO A 8 -7.971 -8.470 -3.724 1.00 0.00 O ATOM 148 CB PRO A 8 -10.083 -11.099 -4.042 1.00 0.00 C ATOM 149 CG PRO A 8 -11.513 -10.885 -3.674 1.00 0.00 C ATOM 150 CD PRO A 8 -11.528 -10.796 -2.172 1.00 0.00 C ATOM 0 HA PRO A 8 -8.291 -10.731 -2.847 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.871 -10.725 -5.044 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.826 -12.158 -4.036 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -11.903 -9.973 -4.126 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -12.137 -11.707 -4.025 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -12.235 -10.040 -1.829 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -11.831 -11.742 -1.724 1.00 0.00 H new ATOM 158 N ILE A 9 -10.156 -8.097 -3.279 1.00 0.00 N ATOM 159 CA ILE A 9 -10.196 -6.788 -3.908 1.00 0.00 C ATOM 160 C ILE A 9 -10.346 -5.713 -2.830 1.00 0.00 C ATOM 161 O ILE A 9 -10.103 -4.535 -3.086 1.00 0.00 O ATOM 162 CB ILE A 9 -11.285 -6.741 -4.981 1.00 0.00 C ATOM 163 CG1 ILE A 9 -11.059 -7.822 -6.041 1.00 0.00 C ATOM 164 CG2 ILE A 9 -11.388 -5.345 -5.598 1.00 0.00 C ATOM 165 CD1 ILE A 9 -9.708 -7.635 -6.734 1.00 0.00 C ATOM 0 H ILE A 9 -11.008 -8.357 -2.782 1.00 0.00 H new ATOM 0 HA ILE A 9 -9.260 -6.588 -4.430 1.00 0.00 H new ATOM 0 HB ILE A 9 -12.242 -6.953 -4.505 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -11.100 -8.807 -5.576 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -11.859 -7.785 -6.780 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -12.170 -5.340 -6.358 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -11.632 -4.621 -4.821 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -10.435 -5.078 -6.056 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -9.572 -8.416 -7.482 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -9.680 -6.659 -7.218 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -8.909 -7.697 -5.996 1.00 0.00 H new ATOM 177 N ALA A 10 -10.750 -6.159 -1.649 1.00 0.00 N ATOM 178 CA ALA A 10 -11.071 -5.237 -0.573 1.00 0.00 C ATOM 179 C ALA A 10 -10.009 -4.138 -0.514 1.00 0.00 C ATOM 180 O ALA A 10 -8.811 -4.423 -0.542 1.00 0.00 O ATOM 181 CB ALA A 10 -11.185 -6.009 0.743 1.00 0.00 C ATOM 0 H ALA A 10 -10.862 -7.145 -1.414 1.00 0.00 H new ATOM 0 HA ALA A 10 -12.032 -4.756 -0.754 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -11.426 -5.318 1.551 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -11.973 -6.757 0.659 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -10.237 -6.503 0.958 1.00 0.00 H new ATOM 187 N TYR A 11 -10.483 -2.903 -0.432 1.00 0.00 N ATOM 188 CA TYR A 11 -9.600 -1.754 -0.520 1.00 0.00 C ATOM 189 C TYR A 11 -9.938 -0.718 0.555 1.00 0.00 C ATOM 190 O TYR A 11 -11.002 -0.781 1.169 1.00 0.00 O ATOM 191 CB TYR A 11 -9.688 -1.122 -1.912 1.00 0.00 C ATOM 192 CG TYR A 11 -11.064 -0.606 -2.265 1.00 0.00 C ATOM 193 CD1 TYR A 11 -11.420 0.710 -2.008 1.00 0.00 C ATOM 194 CD2 TYR A 11 -12.004 -1.436 -2.858 1.00 0.00 C ATOM 195 CE1 TYR A 11 -12.677 1.187 -2.328 1.00 0.00 C ATOM 196 CE2 TYR A 11 -13.264 -0.970 -3.183 1.00 0.00 C ATOM 197 CZ TYR A 11 -13.596 0.342 -2.917 1.00 0.00 C ATOM 198 OH TYR A 11 -14.849 0.812 -3.240 1.00 0.00 O ATOM 0 H TYR A 11 -11.469 -2.674 -0.305 1.00 0.00 H new ATOM 0 HA TYR A 11 -8.579 -2.097 -0.352 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -8.976 -0.299 -1.972 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -9.386 -1.860 -2.655 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -10.702 1.374 -1.550 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -11.747 -2.463 -3.069 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -12.938 2.214 -2.119 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -13.985 -1.630 -3.643 1.00 0.00 H new ATOM 0 HH TYR A 11 -15.373 0.092 -3.648 1.00 0.00 H new ATOM 208 N LYS A 12 -9.010 0.209 0.751 1.00 0.00 N ATOM 209 CA LYS A 12 -9.178 1.228 1.772 1.00 0.00 C ATOM 210 C LYS A 12 -8.998 2.611 1.140 1.00 0.00 C ATOM 211 O LYS A 12 -8.249 2.764 0.176 1.00 0.00 O ATOM 212 CB LYS A 12 -8.184 1.022 2.916 1.00 0.00 C ATOM 213 CG LYS A 12 -6.826 0.487 2.481 1.00 0.00 C ATOM 214 CD LYS A 12 -5.953 0.153 3.681 1.00 0.00 C ATOM 215 CE LYS A 12 -5.569 1.406 4.454 1.00 0.00 C ATOM 216 NZ LYS A 12 -4.737 1.091 5.647 1.00 0.00 N ATOM 0 H LYS A 12 -8.141 0.275 0.220 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.182 1.152 2.190 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -8.039 1.972 3.430 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.618 0.331 3.639 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.963 -0.405 1.869 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.324 1.227 1.858 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.484 -0.534 4.340 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.052 -0.360 3.346 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.021 2.083 3.798 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.472 1.929 4.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.497 1.972 6.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.269 0.466 6.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.863 0.615 5.345 1.00 0.00 H new ATOM 230 N THR A 13 -9.696 3.583 1.709 1.00 0.00 N ATOM 231 CA THR A 13 -9.615 4.947 1.219 1.00 0.00 C ATOM 232 C THR A 13 -8.444 5.680 1.874 1.00 0.00 C ATOM 233 O THR A 13 -8.384 5.794 3.097 1.00 0.00 O ATOM 234 CB THR A 13 -10.919 5.723 1.484 1.00 0.00 C ATOM 235 OG1 THR A 13 -12.014 5.053 0.846 1.00 0.00 O ATOM 236 CG2 THR A 13 -10.815 7.141 0.947 1.00 0.00 C ATOM 0 H THR A 13 -10.320 3.452 2.505 1.00 0.00 H new ATOM 0 HA THR A 13 -9.458 4.897 0.141 1.00 0.00 H new ATOM 0 HB THR A 13 -11.087 5.765 2.560 1.00 0.00 H new ATOM 0 HG1 THR A 13 -12.843 5.546 1.016 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.746 7.674 1.143 1.00 0.00 H new ATOM 0 HG22 THR A 13 -9.991 7.657 1.439 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.634 7.111 -0.127 1.00 0.00 H new ATOM 244 N CYS A 14 -7.541 6.161 1.032 1.00 0.00 N ATOM 245 CA CYS A 14 -6.320 6.782 1.515 1.00 0.00 C ATOM 246 C CYS A 14 -6.687 8.114 2.171 1.00 0.00 C ATOM 247 O CYS A 14 -7.536 8.847 1.664 1.00 0.00 O ATOM 248 CB CYS A 14 -5.504 6.997 0.241 1.00 0.00 C ATOM 249 SG CYS A 14 -4.953 5.473 -0.563 1.00 0.00 S ATOM 0 H CYS A 14 -7.631 6.133 0.016 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.772 6.197 2.254 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.103 7.570 -0.467 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.630 7.602 0.482 1.00 0.00 H new ATOM 255 N PRO A 15 -6.012 8.395 3.318 1.00 0.00 N ATOM 256 CA PRO A 15 -6.204 9.660 4.010 1.00 0.00 C ATOM 257 C PRO A 15 -5.505 10.801 3.267 1.00 0.00 C ATOM 258 O PRO A 15 -4.548 10.573 2.530 1.00 0.00 O ATOM 259 CB PRO A 15 -5.605 9.420 5.399 1.00 0.00 C ATOM 260 CG PRO A 15 -4.515 8.430 5.167 1.00 0.00 C ATOM 261 CD PRO A 15 -5.016 7.534 4.065 1.00 0.00 C ATOM 0 HA PRO A 15 -7.250 9.960 4.068 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -5.218 10.343 5.830 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.352 9.033 6.092 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.588 8.926 4.879 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -4.303 7.860 6.071 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -4.204 7.208 3.415 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -5.486 6.635 4.464 1.00 0.00 H new ATOM 269 N GLU A 16 -6.014 12.006 3.489 1.00 0.00 N ATOM 270 CA GLU A 16 -5.372 13.197 2.960 1.00 0.00 C ATOM 271 C GLU A 16 -3.920 13.272 3.433 1.00 0.00 C ATOM 272 O GLU A 16 -3.630 13.019 4.602 1.00 0.00 O ATOM 273 CB GLU A 16 -6.138 14.453 3.380 1.00 0.00 C ATOM 274 CG GLU A 16 -5.556 15.753 2.844 1.00 0.00 C ATOM 275 CD GLU A 16 -6.389 16.935 3.257 1.00 0.00 C ATOM 276 OE1 GLU A 16 -7.381 16.738 3.916 1.00 0.00 O ATOM 277 OE2 GLU A 16 -5.976 18.043 3.008 1.00 0.00 O ATOM 0 H GLU A 16 -6.862 12.182 4.027 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.380 13.139 1.872 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.170 14.364 3.041 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -6.163 14.502 4.469 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.537 15.877 3.212 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.499 15.708 1.756 1.00 0.00 H new ATOM 285 N GLY A 17 -3.044 13.621 2.503 1.00 0.00 N ATOM 286 CA GLY A 17 -1.618 13.634 2.784 1.00 0.00 C ATOM 287 C GLY A 17 -0.934 12.392 2.208 1.00 0.00 C ATOM 288 O GLY A 17 0.249 12.427 1.877 1.00 0.00 O ATOM 0 H GLY A 17 -3.294 13.897 1.553 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.168 14.531 2.359 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.456 13.676 3.861 1.00 0.00 H new ATOM 292 N LYS A 18 -1.711 11.323 2.107 1.00 0.00 N ATOM 293 CA LYS A 18 -1.249 10.123 1.426 1.00 0.00 C ATOM 294 C LYS A 18 -1.831 10.090 0.012 1.00 0.00 C ATOM 295 O LYS A 18 -2.862 10.705 -0.254 1.00 0.00 O ATOM 296 CB LYS A 18 -1.646 8.869 2.205 1.00 0.00 C ATOM 297 CG LYS A 18 -1.009 8.756 3.584 1.00 0.00 C ATOM 298 CD LYS A 18 -1.284 7.398 4.211 1.00 0.00 C ATOM 299 CE LYS A 18 -0.336 7.118 5.368 1.00 0.00 C ATOM 300 NZ LYS A 18 -0.454 5.719 5.861 1.00 0.00 N ATOM 0 H LYS A 18 -2.657 11.262 2.485 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.161 10.143 1.366 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.730 8.854 2.317 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.374 7.991 1.619 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.067 8.910 3.503 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.396 9.543 4.231 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.314 7.361 4.566 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.179 6.619 3.456 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.690 7.305 5.049 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.547 7.809 6.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.356 5.498 6.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.337 5.614 6.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.464 5.065 5.052 1.00 0.00 H new ATOM 314 N ASN A 19 -1.142 9.366 -0.859 1.00 0.00 N ATOM 315 CA ASN A 19 -1.447 9.413 -2.278 1.00 0.00 C ATOM 316 C ASN A 19 -1.020 8.097 -2.931 1.00 0.00 C ATOM 317 O ASN A 19 -1.625 7.659 -3.907 1.00 0.00 O ATOM 318 CB ASN A 19 -0.783 10.596 -2.960 1.00 0.00 C ATOM 319 CG ASN A 19 -1.065 10.682 -4.435 1.00 0.00 C ATOM 320 OD1 ASN A 19 -2.204 10.908 -4.856 1.00 0.00 O ATOM 321 ND2 ASN A 19 -0.051 10.421 -5.218 1.00 0.00 N ATOM 0 H ASN A 19 -0.374 8.744 -0.608 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.523 9.545 -2.395 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -1.119 11.516 -2.481 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.295 10.533 -2.808 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -0.181 10.397 -6.229 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.870 10.241 -4.817 1.00 0.00 H new ATOM 328 N LEU A 20 0.020 7.503 -2.365 1.00 0.00 N ATOM 329 CA LEU A 20 0.601 6.301 -2.941 1.00 0.00 C ATOM 330 C LEU A 20 -0.035 5.071 -2.291 1.00 0.00 C ATOM 331 O LEU A 20 -0.573 5.155 -1.188 1.00 0.00 O ATOM 332 CB LEU A 20 2.124 6.295 -2.755 1.00 0.00 C ATOM 333 CG LEU A 20 2.841 7.576 -3.201 1.00 0.00 C ATOM 334 CD1 LEU A 20 4.346 7.417 -3.036 1.00 0.00 C ATOM 335 CD2 LEU A 20 2.485 7.882 -4.648 1.00 0.00 C ATOM 0 H LEU A 20 0.476 7.831 -1.514 1.00 0.00 H new ATOM 0 HA LEU A 20 0.400 6.280 -4.012 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.345 6.122 -1.702 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.539 5.453 -3.310 1.00 0.00 H new ATOM 0 HG LEU A 20 2.517 8.409 -2.578 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.846 8.332 -3.355 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.579 7.223 -1.989 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.693 6.582 -3.645 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.995 8.792 -4.963 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.797 7.053 -5.283 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.407 8.021 -4.736 1.00 0.00 H new ATOM 347 N CYS A 21 0.046 3.957 -3.005 1.00 0.00 N ATOM 348 CA CYS A 21 -0.345 2.677 -2.438 1.00 0.00 C ATOM 349 C CYS A 21 0.910 1.812 -2.296 1.00 0.00 C ATOM 350 O CYS A 21 1.763 1.797 -3.182 1.00 0.00 O ATOM 351 CB CYS A 21 -1.418 1.989 -3.283 1.00 0.00 C ATOM 352 SG CYS A 21 -3.008 2.887 -3.382 1.00 0.00 S ATOM 0 H CYS A 21 0.376 3.914 -3.969 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.792 2.832 -1.456 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.032 1.850 -4.293 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.602 0.996 -2.873 1.00 0.00 H new ATOM 358 N TYR A 22 0.984 1.114 -1.172 1.00 0.00 N ATOM 359 CA TYR A 22 2.154 0.308 -0.866 1.00 0.00 C ATOM 360 C TYR A 22 1.766 -1.152 -0.621 1.00 0.00 C ATOM 361 O TYR A 22 0.620 -1.443 -0.279 1.00 0.00 O ATOM 362 CB TYR A 22 2.888 0.873 0.353 1.00 0.00 C ATOM 363 CG TYR A 22 2.214 0.566 1.671 1.00 0.00 C ATOM 364 CD1 TYR A 22 2.458 -0.628 2.336 1.00 0.00 C ATOM 365 CD2 TYR A 22 1.334 1.470 2.248 1.00 0.00 C ATOM 366 CE1 TYR A 22 1.845 -0.913 3.540 1.00 0.00 C ATOM 367 CE2 TYR A 22 0.716 1.195 3.452 1.00 0.00 C ATOM 368 CZ TYR A 22 0.973 0.002 4.095 1.00 0.00 C ATOM 369 OH TYR A 22 0.360 -0.277 5.295 1.00 0.00 O ATOM 0 H TYR A 22 0.252 1.090 -0.462 1.00 0.00 H new ATOM 0 HA TYR A 22 2.822 0.343 -1.726 1.00 0.00 H new ATOM 0 HB2 TYR A 22 3.901 0.472 0.372 1.00 0.00 H new ATOM 0 HB3 TYR A 22 2.975 1.954 0.244 1.00 0.00 H new ATOM 0 HD1 TYR A 22 3.139 -1.346 1.904 1.00 0.00 H new ATOM 0 HD2 TYR A 22 1.129 2.405 1.747 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.047 -1.846 4.045 1.00 0.00 H new ATOM 0 HE2 TYR A 22 0.035 1.911 3.888 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.221 0.471 5.547 1.00 0.00 H new ATOM 379 N LYS A 23 2.741 -2.029 -0.804 1.00 0.00 N ATOM 380 CA LYS A 23 2.643 -3.377 -0.271 1.00 0.00 C ATOM 381 C LYS A 23 3.974 -3.762 0.378 1.00 0.00 C ATOM 382 O LYS A 23 5.040 -3.408 -0.124 1.00 0.00 O ATOM 383 CB LYS A 23 2.270 -4.372 -1.372 1.00 0.00 C ATOM 384 CG LYS A 23 3.270 -4.448 -2.518 1.00 0.00 C ATOM 385 CD LYS A 23 2.891 -5.535 -3.512 1.00 0.00 C ATOM 386 CE LYS A 23 1.439 -5.406 -3.948 1.00 0.00 C ATOM 387 NZ LYS A 23 1.071 -6.425 -4.968 1.00 0.00 N ATOM 0 H LYS A 23 3.603 -1.833 -1.314 1.00 0.00 H new ATOM 0 HA LYS A 23 1.855 -3.406 0.481 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.167 -5.363 -0.930 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.294 -4.100 -1.775 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.315 -3.486 -3.028 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.266 -4.646 -2.122 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.541 -5.475 -4.385 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.052 -6.514 -3.061 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.789 -5.511 -3.079 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.270 -4.409 -4.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.241 -6.097 -5.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.869 -6.567 -5.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.846 -7.324 -4.495 1.00 0.00 H new ATOM 401 N MET A 24 3.868 -4.482 1.486 1.00 0.00 N ATOM 402 CA MET A 24 5.049 -4.898 2.223 1.00 0.00 C ATOM 403 C MET A 24 5.256 -6.412 2.117 1.00 0.00 C ATOM 404 O MET A 24 4.295 -7.177 2.177 1.00 0.00 O ATOM 405 CB MET A 24 4.930 -4.478 3.687 1.00 0.00 C ATOM 406 CG MET A 24 4.891 -2.971 3.908 1.00 0.00 C ATOM 407 SD MET A 24 5.080 -2.519 5.643 1.00 0.00 S ATOM 408 CE MET A 24 3.552 -3.157 6.328 1.00 0.00 C ATOM 0 H MET A 24 2.983 -4.787 1.891 1.00 0.00 H new ATOM 0 HA MET A 24 5.918 -4.407 1.784 1.00 0.00 H new ATOM 0 HB2 MET A 24 4.025 -4.918 4.106 1.00 0.00 H new ATOM 0 HB3 MET A 24 5.772 -4.893 4.241 1.00 0.00 H new ATOM 0 HG2 MET A 24 5.684 -2.502 3.326 1.00 0.00 H new ATOM 0 HG3 MET A 24 3.946 -2.577 3.535 1.00 0.00 H new ATOM 0 HE1 MET A 24 3.291 -2.593 7.223 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.754 -3.059 5.592 1.00 0.00 H new ATOM 0 HE3 MET A 24 3.680 -4.208 6.586 1.00 0.00 H new ATOM 418 N PHE A 25 6.514 -6.794 1.962 1.00 0.00 N ATOM 419 CA PHE A 25 6.873 -8.203 1.963 1.00 0.00 C ATOM 420 C PHE A 25 7.737 -8.547 3.178 1.00 0.00 C ATOM 421 O PHE A 25 8.225 -7.655 3.870 1.00 0.00 O ATOM 422 CB PHE A 25 7.678 -8.461 0.688 1.00 0.00 C ATOM 423 CG PHE A 25 6.898 -8.206 -0.602 1.00 0.00 C ATOM 424 CD1 PHE A 25 6.802 -6.945 -1.102 1.00 0.00 C ATOM 425 CD2 PHE A 25 6.299 -9.241 -1.251 1.00 0.00 C ATOM 426 CE1 PHE A 25 6.078 -6.709 -2.299 1.00 0.00 C ATOM 427 CE2 PHE A 25 5.574 -9.005 -2.450 1.00 0.00 C ATOM 428 CZ PHE A 25 5.480 -7.743 -2.949 1.00 0.00 C ATOM 0 H PHE A 25 7.298 -6.154 1.835 1.00 0.00 H new ATOM 0 HA PHE A 25 5.973 -8.817 2.006 1.00 0.00 H new ATOM 0 HB2 PHE A 25 8.565 -7.827 0.696 1.00 0.00 H new ATOM 0 HB3 PHE A 25 8.025 -9.494 0.692 1.00 0.00 H new ATOM 0 HD1 PHE A 25 7.277 -6.123 -0.588 1.00 0.00 H new ATOM 0 HD2 PHE A 25 6.375 -10.243 -0.854 1.00 0.00 H new ATOM 0 HE1 PHE A 25 6.002 -5.707 -2.694 1.00 0.00 H new ATOM 0 HE2 PHE A 25 5.098 -9.827 -2.965 1.00 0.00 H new ATOM 0 HZ PHE A 25 4.931 -7.562 -3.861 1.00 0.00 H new ATOM 438 N MET A 26 7.903 -9.843 3.397 1.00 0.00 N ATOM 439 CA MET A 26 8.946 -10.323 4.288 1.00 0.00 C ATOM 440 C MET A 26 9.962 -11.182 3.530 1.00 0.00 C ATOM 441 O MET A 26 9.595 -11.944 2.639 1.00 0.00 O ATOM 442 CB MET A 26 8.329 -11.117 5.438 1.00 0.00 C ATOM 443 CG MET A 26 7.413 -10.304 6.343 1.00 0.00 C ATOM 444 SD MET A 26 6.687 -11.293 7.665 1.00 0.00 S ATOM 445 CE MET A 26 5.684 -10.064 8.494 1.00 0.00 C ATOM 0 H MET A 26 7.333 -10.575 2.973 1.00 0.00 H new ATOM 0 HA MET A 26 9.473 -9.460 4.696 1.00 0.00 H new ATOM 0 HB2 MET A 26 7.763 -11.952 5.025 1.00 0.00 H new ATOM 0 HB3 MET A 26 9.131 -11.543 6.041 1.00 0.00 H new ATOM 0 HG2 MET A 26 7.978 -9.480 6.779 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.616 -9.863 5.745 1.00 0.00 H new ATOM 0 HE1 MET A 26 5.385 -10.438 9.473 1.00 0.00 H new ATOM 0 HE2 MET A 26 6.260 -9.147 8.617 1.00 0.00 H new ATOM 0 HE3 MET A 26 4.795 -9.857 7.898 1.00 0.00 H new ATOM 455 N MET A 27 11.220 -11.028 3.913 1.00 0.00 N ATOM 456 CA MET A 27 12.308 -11.654 3.179 1.00 0.00 C ATOM 457 C MET A 27 12.013 -13.130 2.915 1.00 0.00 C ATOM 458 O MET A 27 12.487 -13.694 1.929 1.00 0.00 O ATOM 459 CB MET A 27 13.618 -11.501 3.949 1.00 0.00 C ATOM 460 CG MET A 27 14.223 -10.106 3.892 1.00 0.00 C ATOM 461 SD MET A 27 14.606 -9.582 2.208 1.00 0.00 S ATOM 462 CE MET A 27 15.927 -10.717 1.793 1.00 0.00 C ATOM 0 H MET A 27 11.511 -10.479 4.722 1.00 0.00 H new ATOM 0 HA MET A 27 12.404 -11.153 2.216 1.00 0.00 H new ATOM 0 HB2 MET A 27 13.445 -11.766 4.992 1.00 0.00 H new ATOM 0 HB3 MET A 27 14.342 -12.214 3.555 1.00 0.00 H new ATOM 0 HG2 MET A 27 13.529 -9.395 4.341 1.00 0.00 H new ATOM 0 HG3 MET A 27 15.133 -10.084 4.491 1.00 0.00 H new ATOM 0 HE1 MET A 27 16.448 -10.360 0.904 1.00 0.00 H new ATOM 0 HE2 MET A 27 16.629 -10.778 2.625 1.00 0.00 H new ATOM 0 HE3 MET A 27 15.510 -11.705 1.597 1.00 0.00 H new ATOM 472 N SER A 28 11.230 -13.715 3.809 1.00 0.00 N ATOM 473 CA SER A 28 10.701 -15.050 3.583 1.00 0.00 C ATOM 474 C SER A 28 9.837 -15.065 2.321 1.00 0.00 C ATOM 475 O SER A 28 10.268 -15.548 1.274 1.00 0.00 O ATOM 476 CB SER A 28 9.904 -15.512 4.787 1.00 0.00 C ATOM 477 OG SER A 28 9.371 -16.796 4.605 1.00 0.00 O ATOM 0 H SER A 28 10.949 -13.289 4.692 1.00 0.00 H new ATOM 0 HA SER A 28 11.532 -15.741 3.441 1.00 0.00 H new ATOM 0 HB2 SER A 28 10.545 -15.507 5.669 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.094 -14.807 4.978 1.00 0.00 H new ATOM 0 HG SER A 28 8.866 -17.057 5.404 1.00 0.00 H new ATOM 483 N ASP A 29 8.634 -14.527 2.459 1.00 0.00 N ATOM 484 CA ASP A 29 7.668 -14.565 1.376 1.00 0.00 C ATOM 485 C ASP A 29 7.810 -13.300 0.528 1.00 0.00 C ATOM 486 O ASP A 29 7.095 -12.321 0.742 1.00 0.00 O ATOM 487 CB ASP A 29 6.243 -14.698 1.920 1.00 0.00 C ATOM 488 CG ASP A 29 5.179 -14.901 0.850 1.00 0.00 C ATOM 489 OD1 ASP A 29 5.528 -14.965 -0.304 1.00 0.00 O ATOM 490 OD2 ASP A 29 4.049 -15.146 1.203 1.00 0.00 O ATOM 0 H ASP A 29 8.307 -14.062 3.306 1.00 0.00 H new ATOM 0 HA ASP A 29 7.864 -15.438 0.753 1.00 0.00 H new ATOM 0 HB2 ASP A 29 6.209 -15.538 2.614 1.00 0.00 H new ATOM 0 HB3 ASP A 29 6.000 -13.802 2.492 1.00 0.00 H new ATOM 496 N LEU A 30 8.735 -13.360 -0.420 1.00 0.00 N ATOM 497 CA LEU A 30 8.904 -12.275 -1.370 1.00 0.00 C ATOM 498 C LEU A 30 7.816 -12.365 -2.440 1.00 0.00 C ATOM 499 O LEU A 30 7.526 -11.383 -3.122 1.00 0.00 O ATOM 500 CB LEU A 30 10.302 -12.324 -2.002 1.00 0.00 C ATOM 501 CG LEU A 30 11.385 -11.537 -1.253 1.00 0.00 C ATOM 502 CD1 LEU A 30 10.828 -11.002 0.060 1.00 0.00 C ATOM 503 CD2 LEU A 30 12.585 -12.438 -1.002 1.00 0.00 C ATOM 0 H LEU A 30 9.375 -14.144 -0.550 1.00 0.00 H new ATOM 0 HA LEU A 30 8.810 -11.322 -0.850 1.00 0.00 H new ATOM 0 HB2 LEU A 30 10.615 -13.366 -2.072 1.00 0.00 H new ATOM 0 HB3 LEU A 30 10.236 -11.942 -3.021 1.00 0.00 H new ATOM 0 HG LEU A 30 11.703 -10.689 -1.859 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.604 -10.445 0.584 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.984 -10.343 -0.144 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.497 -11.834 0.681 1.00 0.00 H new ATOM 0 HD21 LEU A 30 13.355 -11.879 -0.470 1.00 0.00 H new ATOM 0 HD22 LEU A 30 12.278 -13.294 -0.402 1.00 0.00 H new ATOM 0 HD23 LEU A 30 12.983 -12.787 -1.955 1.00 0.00 H new ATOM 515 N THR A 31 7.240 -13.554 -2.556 1.00 0.00 N ATOM 516 CA THR A 31 6.309 -13.833 -3.636 1.00 0.00 C ATOM 517 C THR A 31 4.991 -13.090 -3.408 1.00 0.00 C ATOM 518 O THR A 31 4.444 -12.490 -4.333 1.00 0.00 O ATOM 519 CB THR A 31 6.030 -15.341 -3.769 1.00 0.00 C ATOM 520 OG1 THR A 31 7.255 -16.032 -4.051 1.00 0.00 O ATOM 521 CG2 THR A 31 5.036 -15.603 -4.891 1.00 0.00 C ATOM 0 H THR A 31 7.401 -14.335 -1.919 1.00 0.00 H new ATOM 0 HA THR A 31 6.770 -13.486 -4.561 1.00 0.00 H new ATOM 0 HB THR A 31 5.607 -15.701 -2.831 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.077 -16.992 -4.134 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.851 -16.674 -4.970 1.00 0.00 H new ATOM 0 HG22 THR A 31 4.100 -15.088 -4.675 1.00 0.00 H new ATOM 0 HG23 THR A 31 5.444 -15.235 -5.832 1.00 0.00 H new ATOM 529 N ILE A 32 4.517 -13.157 -2.172 1.00 0.00 N ATOM 530 CA ILE A 32 3.223 -12.589 -1.836 1.00 0.00 C ATOM 531 C ILE A 32 3.390 -11.604 -0.675 1.00 0.00 C ATOM 532 O ILE A 32 3.946 -11.953 0.365 1.00 0.00 O ATOM 533 CB ILE A 32 2.200 -13.675 -1.453 1.00 0.00 C ATOM 534 CG1 ILE A 32 1.911 -14.580 -2.654 1.00 0.00 C ATOM 535 CG2 ILE A 32 0.917 -13.041 -0.939 1.00 0.00 C ATOM 536 CD1 ILE A 32 1.271 -13.862 -3.820 1.00 0.00 C ATOM 0 H ILE A 32 5.006 -13.596 -1.392 1.00 0.00 H new ATOM 0 HA ILE A 32 2.841 -12.074 -2.718 1.00 0.00 H new ATOM 0 HB ILE A 32 2.623 -14.285 -0.655 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.844 -15.034 -2.987 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.257 -15.392 -2.336 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.206 -13.823 -0.673 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.137 -12.436 -0.059 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.487 -12.408 -1.716 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.097 -14.569 -4.631 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.321 -13.431 -3.505 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.933 -13.068 -4.166 1.00 0.00 H new ATOM 548 N PRO A 33 2.887 -10.360 -0.900 1.00 0.00 N ATOM 549 CA PRO A 33 2.956 -9.330 0.121 1.00 0.00 C ATOM 550 C PRO A 33 2.015 -9.646 1.286 1.00 0.00 C ATOM 551 O PRO A 33 1.064 -10.413 1.128 1.00 0.00 O ATOM 552 CB PRO A 33 2.558 -8.048 -0.617 1.00 0.00 C ATOM 553 CG PRO A 33 1.684 -8.517 -1.729 1.00 0.00 C ATOM 554 CD PRO A 33 2.254 -9.844 -2.154 1.00 0.00 C ATOM 0 HA PRO A 33 3.943 -9.245 0.575 1.00 0.00 H new ATOM 0 HB2 PRO A 33 2.029 -7.359 0.041 1.00 0.00 H new ATOM 0 HB3 PRO A 33 3.433 -7.519 -0.995 1.00 0.00 H new ATOM 0 HG2 PRO A 33 0.650 -8.621 -1.399 1.00 0.00 H new ATOM 0 HG3 PRO A 33 1.685 -7.806 -2.556 1.00 0.00 H new ATOM 0 HD2 PRO A 33 1.479 -10.517 -2.520 1.00 0.00 H new ATOM 0 HD3 PRO A 33 2.983 -9.731 -2.956 1.00 0.00 H new ATOM 562 N VAL A 34 2.311 -9.042 2.426 1.00 0.00 N ATOM 563 CA VAL A 34 1.693 -9.457 3.672 1.00 0.00 C ATOM 564 C VAL A 34 0.766 -8.347 4.173 1.00 0.00 C ATOM 565 O VAL A 34 -0.208 -8.616 4.874 1.00 0.00 O ATOM 566 CB VAL A 34 2.743 -9.785 4.751 1.00 0.00 C ATOM 567 CG1 VAL A 34 3.678 -10.884 4.268 1.00 0.00 C ATOM 568 CG2 VAL A 34 3.533 -8.540 5.122 1.00 0.00 C ATOM 0 H VAL A 34 2.970 -8.269 2.513 1.00 0.00 H new ATOM 0 HA VAL A 34 1.122 -10.365 3.480 1.00 0.00 H new ATOM 0 HB VAL A 34 2.223 -10.141 5.640 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.413 -11.103 5.043 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.101 -11.783 4.051 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.191 -10.555 3.364 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.270 -8.791 5.885 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.042 -8.155 4.238 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.854 -7.780 5.509 1.00 0.00 H new ATOM 578 N LYS A 35 1.103 -7.123 3.792 1.00 0.00 N ATOM 579 CA LYS A 35 0.312 -5.972 4.191 1.00 0.00 C ATOM 580 C LYS A 35 0.283 -4.957 3.048 1.00 0.00 C ATOM 581 O LYS A 35 1.294 -4.737 2.381 1.00 0.00 O ATOM 582 CB LYS A 35 0.874 -5.339 5.465 1.00 0.00 C ATOM 583 CG LYS A 35 0.612 -6.139 6.734 1.00 0.00 C ATOM 584 CD LYS A 35 0.889 -5.309 7.979 1.00 0.00 C ATOM 585 CE LYS A 35 -0.243 -4.331 8.256 1.00 0.00 C ATOM 586 NZ LYS A 35 -0.060 -3.621 9.551 1.00 0.00 N ATOM 0 H LYS A 35 1.913 -6.904 3.212 1.00 0.00 H new ATOM 0 HA LYS A 35 -0.706 -6.297 4.407 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.950 -5.209 5.348 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.444 -4.344 5.582 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.423 -6.479 6.744 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.240 -7.030 6.741 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.020 -5.969 8.837 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.823 -4.761 7.853 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.299 -3.602 7.447 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.192 -4.868 8.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.852 -2.964 9.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.032 -4.314 10.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.833 -3.088 9.531 1.00 0.00 H new ATOM 600 N ARG A 36 -0.886 -4.364 2.852 1.00 0.00 N ATOM 601 CA ARG A 36 -1.039 -3.321 1.852 1.00 0.00 C ATOM 602 C ARG A 36 -1.935 -2.201 2.387 1.00 0.00 C ATOM 603 O ARG A 36 -2.772 -2.432 3.258 1.00 0.00 O ATOM 604 CB ARG A 36 -1.648 -3.878 0.564 1.00 0.00 C ATOM 605 CG ARG A 36 -0.820 -5.050 0.028 1.00 0.00 C ATOM 606 CD ARG A 36 -1.333 -6.380 0.582 1.00 0.00 C ATOM 607 NE ARG A 36 -2.779 -6.521 0.304 1.00 0.00 N ATOM 608 CZ ARG A 36 -3.287 -6.900 -0.889 1.00 0.00 C ATOM 609 NH1 ARG A 36 -4.598 -6.992 -1.025 1.00 0.00 N ATOM 610 NH2 ARG A 36 -2.469 -7.177 -1.926 1.00 0.00 N ATOM 0 H ARG A 36 -1.736 -4.586 3.369 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.048 -2.926 1.631 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.670 -4.206 0.753 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -1.700 -3.091 -0.188 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.865 -5.064 -1.061 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.226 -4.917 0.303 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.785 -7.207 0.130 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.155 -6.429 1.656 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.433 -6.320 1.060 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.209 -6.778 -0.237 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.999 -7.277 -1.918 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.458 -7.101 -1.813 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.862 -7.462 -2.823 1.00 0.00 H new ATOM 624 N GLY A 37 -1.726 -1.012 1.843 1.00 0.00 N ATOM 625 CA GLY A 37 -2.470 0.156 2.289 1.00 0.00 C ATOM 626 C GLY A 37 -1.961 1.424 1.600 1.00 0.00 C ATOM 627 O GLY A 37 -1.314 1.353 0.558 1.00 0.00 O ATOM 0 H GLY A 37 -1.053 -0.831 1.098 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.530 0.021 2.074 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -2.375 0.262 3.370 1.00 0.00 H new ATOM 631 N CYS A 38 -2.274 2.557 2.214 1.00 0.00 N ATOM 632 CA CYS A 38 -1.928 3.842 1.633 1.00 0.00 C ATOM 633 C CYS A 38 -0.679 4.370 2.343 1.00 0.00 C ATOM 634 O CYS A 38 -0.411 4.006 3.487 1.00 0.00 O ATOM 635 CB CYS A 38 -3.092 4.834 1.715 1.00 0.00 C ATOM 636 SG CYS A 38 -4.666 4.227 1.004 1.00 0.00 S ATOM 0 H CYS A 38 -2.763 2.610 3.107 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.717 3.717 0.571 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.258 5.093 2.761 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.807 5.752 1.200 1.00 0.00 H new ATOM 642 N ILE A 39 0.050 5.219 1.634 1.00 0.00 N ATOM 643 CA ILE A 39 1.205 5.878 2.218 1.00 0.00 C ATOM 644 C ILE A 39 1.500 7.163 1.441 1.00 0.00 C ATOM 645 O ILE A 39 1.118 7.292 0.279 1.00 0.00 O ATOM 646 CB ILE A 39 2.449 4.970 2.213 1.00 0.00 C ATOM 647 CG1 ILE A 39 3.548 5.566 3.096 1.00 0.00 C ATOM 648 CG2 ILE A 39 2.954 4.767 0.793 1.00 0.00 C ATOM 649 CD1 ILE A 39 4.556 4.551 3.585 1.00 0.00 C ATOM 0 H ILE A 39 -0.137 5.465 0.662 1.00 0.00 H new ATOM 0 HA ILE A 39 0.971 6.110 3.257 1.00 0.00 H new ATOM 0 HB ILE A 39 2.170 3.998 2.620 1.00 0.00 H new ATOM 0 HG12 ILE A 39 4.070 6.342 2.536 1.00 0.00 H new ATOM 0 HG13 ILE A 39 3.087 6.050 3.957 1.00 0.00 H new ATOM 0 HG21 ILE A 39 3.833 4.123 0.808 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.173 4.301 0.192 1.00 0.00 H new ATOM 0 HG23 ILE A 39 3.218 5.732 0.359 1.00 0.00 H new ATOM 0 HD11 ILE A 39 5.303 5.049 4.204 1.00 0.00 H new ATOM 0 HD12 ILE A 39 4.047 3.787 4.174 1.00 0.00 H new ATOM 0 HD13 ILE A 39 5.046 4.084 2.731 1.00 0.00 H new ATOM 661 N ASP A 40 2.176 8.084 2.115 1.00 0.00 N ATOM 662 CA ASP A 40 2.566 9.334 1.487 1.00 0.00 C ATOM 663 C ASP A 40 3.955 9.175 0.865 1.00 0.00 C ATOM 664 O ASP A 40 4.139 9.433 -0.324 1.00 0.00 O ATOM 665 CB ASP A 40 2.554 10.481 2.500 1.00 0.00 C ATOM 666 CG ASP A 40 3.303 10.186 3.793 1.00 0.00 C ATOM 667 OD1 ASP A 40 3.693 9.059 3.987 1.00 0.00 O ATOM 668 OD2 ASP A 40 3.616 11.114 4.500 1.00 0.00 O ATOM 0 H ASP A 40 2.463 7.988 3.089 1.00 0.00 H new ATOM 0 HA ASP A 40 1.848 9.579 0.704 1.00 0.00 H new ATOM 0 HB2 ASP A 40 2.991 11.365 2.035 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.520 10.726 2.741 1.00 0.00 H new ATOM 674 N VAL A 41 4.895 8.753 1.695 1.00 0.00 N ATOM 675 CA VAL A 41 6.281 8.653 1.268 1.00 0.00 C ATOM 676 C VAL A 41 6.727 7.192 1.332 1.00 0.00 C ATOM 677 O VAL A 41 6.719 6.581 2.400 1.00 0.00 O ATOM 678 CB VAL A 41 7.214 9.519 2.135 1.00 0.00 C ATOM 679 CG1 VAL A 41 8.654 9.390 1.663 1.00 0.00 C ATOM 680 CG2 VAL A 41 6.772 10.974 2.103 1.00 0.00 C ATOM 0 H VAL A 41 4.726 8.476 2.662 1.00 0.00 H new ATOM 0 HA VAL A 41 6.345 9.023 0.245 1.00 0.00 H new ATOM 0 HB VAL A 41 7.156 9.163 3.164 1.00 0.00 H new ATOM 0 HG11 VAL A 41 9.298 10.009 2.287 1.00 0.00 H new ATOM 0 HG12 VAL A 41 8.969 8.349 1.736 1.00 0.00 H new ATOM 0 HG13 VAL A 41 8.728 9.719 0.627 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.442 11.572 2.721 1.00 0.00 H new ATOM 0 HG22 VAL A 41 6.801 11.341 1.077 1.00 0.00 H new ATOM 0 HG23 VAL A 41 5.756 11.054 2.488 1.00 0.00 H new ATOM 690 N CYS A 42 7.106 6.670 0.174 1.00 0.00 N ATOM 691 CA CYS A 42 7.515 5.280 0.077 1.00 0.00 C ATOM 692 C CYS A 42 8.871 5.128 0.771 1.00 0.00 C ATOM 693 O CYS A 42 9.855 5.735 0.356 1.00 0.00 O ATOM 694 CB CYS A 42 7.561 4.802 -1.376 1.00 0.00 C ATOM 695 SG CYS A 42 7.861 3.011 -1.587 1.00 0.00 S ATOM 0 H CYS A 42 7.138 7.186 -0.705 1.00 0.00 H new ATOM 0 HA CYS A 42 6.780 4.648 0.575 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.617 5.057 -1.857 1.00 0.00 H new ATOM 0 HB3 CYS A 42 8.344 5.351 -1.899 1.00 0.00 H new ATOM 701 N PRO A 43 8.878 4.292 1.842 1.00 0.00 N ATOM 702 CA PRO A 43 10.102 4.029 2.578 1.00 0.00 C ATOM 703 C PRO A 43 11.012 3.073 1.804 1.00 0.00 C ATOM 704 O PRO A 43 10.532 2.182 1.105 1.00 0.00 O ATOM 705 CB PRO A 43 9.618 3.427 3.901 1.00 0.00 C ATOM 706 CG PRO A 43 8.342 2.740 3.552 1.00 0.00 C ATOM 707 CD PRO A 43 7.718 3.583 2.471 1.00 0.00 C ATOM 0 HA PRO A 43 10.705 4.923 2.737 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.347 2.727 4.309 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.460 4.199 4.654 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.525 1.724 3.202 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.686 2.664 4.419 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.185 2.969 1.745 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.996 4.288 2.883 1.00 0.00 H new ATOM 715 N LYS A 44 12.309 3.291 1.953 1.00 0.00 N ATOM 716 CA LYS A 44 13.291 2.447 1.293 1.00 0.00 C ATOM 717 C LYS A 44 13.239 1.042 1.896 1.00 0.00 C ATOM 718 O LYS A 44 12.696 0.850 2.985 1.00 0.00 O ATOM 719 CB LYS A 44 14.695 3.042 1.424 1.00 0.00 C ATOM 720 CG LYS A 44 14.892 4.359 0.685 1.00 0.00 C ATOM 721 CD LYS A 44 16.304 4.893 0.871 1.00 0.00 C ATOM 722 CE LYS A 44 16.523 6.172 0.077 1.00 0.00 C ATOM 723 NZ LYS A 44 17.901 6.706 0.251 1.00 0.00 N ATOM 0 H LYS A 44 12.704 4.040 2.521 1.00 0.00 H new ATOM 0 HA LYS A 44 13.055 2.389 0.231 1.00 0.00 H new ATOM 0 HB2 LYS A 44 14.914 3.196 2.481 1.00 0.00 H new ATOM 0 HB3 LYS A 44 15.419 2.318 1.051 1.00 0.00 H new ATOM 0 HG2 LYS A 44 14.692 4.216 -0.377 1.00 0.00 H new ATOM 0 HG3 LYS A 44 14.173 5.093 1.048 1.00 0.00 H new ATOM 0 HD2 LYS A 44 16.486 5.084 1.929 1.00 0.00 H new ATOM 0 HD3 LYS A 44 17.024 4.139 0.555 1.00 0.00 H new ATOM 0 HE2 LYS A 44 16.340 5.979 -0.980 1.00 0.00 H new ATOM 0 HE3 LYS A 44 15.800 6.924 0.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 18.009 7.577 -0.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 18.068 6.915 1.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 18.591 5.999 -0.075 1.00 0.00 H new ATOM 737 N ASN A 45 13.810 0.096 1.166 1.00 0.00 N ATOM 738 CA ASN A 45 13.691 -1.305 1.531 1.00 0.00 C ATOM 739 C ASN A 45 14.543 -1.576 2.774 1.00 0.00 C ATOM 740 O ASN A 45 15.614 -0.995 2.933 1.00 0.00 O ATOM 741 CB ASN A 45 14.089 -2.222 0.389 1.00 0.00 C ATOM 742 CG ASN A 45 13.151 -2.169 -0.785 1.00 0.00 C ATOM 743 OD1 ASN A 45 11.969 -1.834 -0.647 1.00 0.00 O ATOM 744 ND2 ASN A 45 13.650 -2.576 -1.925 1.00 0.00 N ATOM 0 H ASN A 45 14.357 0.272 0.323 1.00 0.00 H new ATOM 0 HA ASN A 45 12.645 -1.518 1.754 1.00 0.00 H new ATOM 0 HB2 ASN A 45 15.091 -1.956 0.054 1.00 0.00 H new ATOM 0 HB3 ASN A 45 14.138 -3.247 0.758 1.00 0.00 H new ATOM 0 HD21 ASN A 45 13.056 -2.628 -2.752 1.00 0.00 H new ATOM 0 HD22 ASN A 45 14.633 -2.841 -1.986 1.00 0.00 H new ATOM 751 N SER A 46 14.035 -2.460 3.618 1.00 0.00 N ATOM 752 CA SER A 46 14.745 -2.830 4.832 1.00 0.00 C ATOM 753 C SER A 46 15.275 -4.261 4.712 1.00 0.00 C ATOM 754 O SER A 46 15.022 -4.939 3.717 1.00 0.00 O ATOM 755 CB SER A 46 13.835 -2.690 6.037 1.00 0.00 C ATOM 756 OG SER A 46 12.801 -3.635 6.027 1.00 0.00 O ATOM 0 H SER A 46 13.140 -2.932 3.487 1.00 0.00 H new ATOM 0 HA SER A 46 15.593 -2.158 4.967 1.00 0.00 H new ATOM 0 HB2 SER A 46 14.421 -2.804 6.949 1.00 0.00 H new ATOM 0 HB3 SER A 46 13.409 -1.687 6.055 1.00 0.00 H new ATOM 0 HG SER A 46 12.585 -3.874 5.101 1.00 0.00 H new ATOM 762 N LEU A 47 16.002 -4.676 5.739 1.00 0.00 N ATOM 763 CA LEU A 47 16.635 -5.985 5.727 1.00 0.00 C ATOM 764 C LEU A 47 15.579 -7.059 5.991 1.00 0.00 C ATOM 765 O LEU A 47 15.729 -8.201 5.561 1.00 0.00 O ATOM 766 CB LEU A 47 17.758 -6.050 6.769 1.00 0.00 C ATOM 767 CG LEU A 47 18.934 -5.097 6.522 1.00 0.00 C ATOM 768 CD1 LEU A 47 19.916 -5.166 7.685 1.00 0.00 C ATOM 769 CD2 LEU A 47 19.621 -5.462 5.214 1.00 0.00 C ATOM 0 H LEU A 47 16.167 -4.130 6.584 1.00 0.00 H new ATOM 0 HA LEU A 47 17.082 -6.162 4.749 1.00 0.00 H new ATOM 0 HB2 LEU A 47 17.335 -5.833 7.750 1.00 0.00 H new ATOM 0 HB3 LEU A 47 18.139 -7.070 6.805 1.00 0.00 H new ATOM 0 HG LEU A 47 18.563 -4.075 6.449 1.00 0.00 H new ATOM 0 HD11 LEU A 47 20.747 -4.486 7.500 1.00 0.00 H new ATOM 0 HD12 LEU A 47 19.410 -4.878 8.606 1.00 0.00 H new ATOM 0 HD13 LEU A 47 20.294 -6.184 7.782 1.00 0.00 H new ATOM 0 HD21 LEU A 47 20.456 -4.784 5.040 1.00 0.00 H new ATOM 0 HD22 LEU A 47 19.991 -6.486 5.271 1.00 0.00 H new ATOM 0 HD23 LEU A 47 18.909 -5.378 4.393 1.00 0.00 H new ATOM 781 N LEU A 48 14.533 -6.654 6.697 1.00 0.00 N ATOM 782 CA LEU A 48 13.539 -7.602 7.172 1.00 0.00 C ATOM 783 C LEU A 48 12.367 -7.638 6.188 1.00 0.00 C ATOM 784 O LEU A 48 11.928 -8.714 5.780 1.00 0.00 O ATOM 785 CB LEU A 48 13.062 -7.224 8.580 1.00 0.00 C ATOM 786 CG LEU A 48 14.149 -7.237 9.662 1.00 0.00 C ATOM 787 CD1 LEU A 48 13.570 -6.768 10.990 1.00 0.00 C ATOM 788 CD2 LEU A 48 14.723 -8.640 9.790 1.00 0.00 C ATOM 0 H LEU A 48 14.352 -5.683 6.951 1.00 0.00 H new ATOM 0 HA LEU A 48 13.985 -8.595 7.231 1.00 0.00 H new ATOM 0 HB2 LEU A 48 12.621 -6.228 8.542 1.00 0.00 H new ATOM 0 HB3 LEU A 48 12.270 -7.912 8.875 1.00 0.00 H new ATOM 0 HG LEU A 48 14.951 -6.555 9.379 1.00 0.00 H new ATOM 0 HD11 LEU A 48 14.350 -6.781 11.752 1.00 0.00 H new ATOM 0 HD12 LEU A 48 13.185 -5.754 10.881 1.00 0.00 H new ATOM 0 HD13 LEU A 48 12.760 -7.433 11.289 1.00 0.00 H new ATOM 0 HD21 LEU A 48 15.495 -8.648 10.559 1.00 0.00 H new ATOM 0 HD22 LEU A 48 13.929 -9.334 10.065 1.00 0.00 H new ATOM 0 HD23 LEU A 48 15.156 -8.944 8.837 1.00 0.00 H new ATOM 800 N VAL A 49 11.895 -6.453 5.835 1.00 0.00 N ATOM 801 CA VAL A 49 10.721 -6.336 4.987 1.00 0.00 C ATOM 802 C VAL A 49 11.065 -5.485 3.763 1.00 0.00 C ATOM 803 O VAL A 49 11.887 -4.572 3.847 1.00 0.00 O ATOM 804 CB VAL A 49 9.528 -5.713 5.737 1.00 0.00 C ATOM 805 CG1 VAL A 49 9.081 -6.622 6.871 1.00 0.00 C ATOM 806 CG2 VAL A 49 9.896 -4.337 6.272 1.00 0.00 C ATOM 0 H VAL A 49 12.304 -5.564 6.121 1.00 0.00 H new ATOM 0 HA VAL A 49 10.426 -7.339 4.679 1.00 0.00 H new ATOM 0 HB VAL A 49 8.700 -5.601 5.037 1.00 0.00 H new ATOM 0 HG11 VAL A 49 8.238 -6.167 7.391 1.00 0.00 H new ATOM 0 HG12 VAL A 49 8.780 -7.588 6.466 1.00 0.00 H new ATOM 0 HG13 VAL A 49 9.905 -6.763 7.571 1.00 0.00 H new ATOM 0 HG21 VAL A 49 9.042 -3.911 6.799 1.00 0.00 H new ATOM 0 HG22 VAL A 49 10.738 -4.427 6.958 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.172 -3.686 5.442 1.00 0.00 H new ATOM 816 N LYS A 50 10.419 -5.811 2.653 1.00 0.00 N ATOM 817 CA LYS A 50 10.614 -5.060 1.424 1.00 0.00 C ATOM 818 C LYS A 50 9.400 -4.160 1.183 1.00 0.00 C ATOM 819 O LYS A 50 8.273 -4.535 1.499 1.00 0.00 O ATOM 820 CB LYS A 50 10.833 -6.002 0.239 1.00 0.00 C ATOM 821 CG LYS A 50 11.010 -5.299 -1.099 1.00 0.00 C ATOM 822 CD LYS A 50 11.163 -6.300 -2.235 1.00 0.00 C ATOM 823 CE LYS A 50 11.278 -5.599 -3.581 1.00 0.00 C ATOM 824 NZ LYS A 50 11.387 -6.567 -4.705 1.00 0.00 N ATOM 0 H LYS A 50 9.760 -6.586 2.579 1.00 0.00 H new ATOM 0 HA LYS A 50 11.506 -4.441 1.523 1.00 0.00 H new ATOM 0 HB2 LYS A 50 11.715 -6.613 0.434 1.00 0.00 H new ATOM 0 HB3 LYS A 50 9.984 -6.682 0.169 1.00 0.00 H new ATOM 0 HG2 LYS A 50 10.150 -4.657 -1.291 1.00 0.00 H new ATOM 0 HG3 LYS A 50 11.888 -4.654 -1.060 1.00 0.00 H new ATOM 0 HD2 LYS A 50 12.048 -6.913 -2.065 1.00 0.00 H new ATOM 0 HD3 LYS A 50 10.306 -6.974 -2.246 1.00 0.00 H new ATOM 0 HE2 LYS A 50 10.407 -4.962 -3.734 1.00 0.00 H new ATOM 0 HE3 LYS A 50 12.152 -4.948 -3.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 11.463 -6.049 -5.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 12.233 -7.158 -4.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 10.541 -7.172 -4.725 1.00 0.00 H new ATOM 838 N TYR A 51 9.672 -2.989 0.625 1.00 0.00 N ATOM 839 CA TYR A 51 8.627 -2.009 0.394 1.00 0.00 C ATOM 840 C TYR A 51 8.435 -1.754 -1.102 1.00 0.00 C ATOM 841 O TYR A 51 9.395 -1.462 -1.814 1.00 0.00 O ATOM 842 CB TYR A 51 8.956 -0.700 1.117 1.00 0.00 C ATOM 843 CG TYR A 51 8.981 -0.823 2.624 1.00 0.00 C ATOM 844 CD1 TYR A 51 10.172 -1.031 3.303 1.00 0.00 C ATOM 845 CD2 TYR A 51 7.811 -0.726 3.364 1.00 0.00 C ATOM 846 CE1 TYR A 51 10.200 -1.144 4.679 1.00 0.00 C ATOM 847 CE2 TYR A 51 7.827 -0.837 4.741 1.00 0.00 C ATOM 848 CZ TYR A 51 9.024 -1.046 5.396 1.00 0.00 C ATOM 849 OH TYR A 51 9.045 -1.156 6.766 1.00 0.00 O ATOM 0 H TYR A 51 10.603 -2.698 0.326 1.00 0.00 H new ATOM 0 HA TYR A 51 7.695 -2.408 0.793 1.00 0.00 H new ATOM 0 HB2 TYR A 51 9.927 -0.341 0.775 1.00 0.00 H new ATOM 0 HB3 TYR A 51 8.221 0.054 0.836 1.00 0.00 H new ATOM 0 HD1 TYR A 51 11.094 -1.106 2.746 1.00 0.00 H new ATOM 0 HD2 TYR A 51 6.873 -0.561 2.855 1.00 0.00 H new ATOM 0 HE1 TYR A 51 11.136 -1.308 5.191 1.00 0.00 H new ATOM 0 HE2 TYR A 51 6.907 -0.761 5.302 1.00 0.00 H new ATOM 0 HH TYR A 51 8.134 -1.063 7.116 1.00 0.00 H new ATOM 859 N VAL A 52 7.189 -1.876 -1.536 1.00 0.00 N ATOM 860 CA VAL A 52 6.816 -1.450 -2.874 1.00 0.00 C ATOM 861 C VAL A 52 5.667 -0.444 -2.783 1.00 0.00 C ATOM 862 O VAL A 52 4.696 -0.668 -2.061 1.00 0.00 O ATOM 863 CB VAL A 52 6.397 -2.638 -3.760 1.00 0.00 C ATOM 864 CG1 VAL A 52 6.046 -2.159 -5.161 1.00 0.00 C ATOM 865 CG2 VAL A 52 7.507 -3.677 -3.817 1.00 0.00 C ATOM 0 H VAL A 52 6.424 -2.264 -0.984 1.00 0.00 H new ATOM 0 HA VAL A 52 7.688 -0.987 -3.335 1.00 0.00 H new ATOM 0 HB VAL A 52 5.513 -3.100 -3.321 1.00 0.00 H new ATOM 0 HG11 VAL A 52 5.752 -3.011 -5.774 1.00 0.00 H new ATOM 0 HG12 VAL A 52 5.221 -1.449 -5.107 1.00 0.00 H new ATOM 0 HG13 VAL A 52 6.914 -1.673 -5.607 1.00 0.00 H new ATOM 0 HG21 VAL A 52 7.194 -4.509 -4.447 1.00 0.00 H new ATOM 0 HG22 VAL A 52 8.407 -3.225 -4.233 1.00 0.00 H new ATOM 0 HG23 VAL A 52 7.716 -4.042 -2.811 1.00 0.00 H new ATOM 875 N CYS A 53 5.814 0.645 -3.523 1.00 0.00 N ATOM 876 CA CYS A 53 4.753 1.633 -3.623 1.00 0.00 C ATOM 877 C CYS A 53 4.432 1.846 -5.103 1.00 0.00 C ATOM 878 O CYS A 53 5.218 1.475 -5.973 1.00 0.00 O ATOM 879 CB CYS A 53 5.132 2.941 -2.928 1.00 0.00 C ATOM 880 SG CYS A 53 5.882 2.742 -1.271 1.00 0.00 S ATOM 0 H CYS A 53 6.653 0.865 -4.060 1.00 0.00 H new ATOM 0 HA CYS A 53 3.864 1.268 -3.109 1.00 0.00 H new ATOM 0 HB2 CYS A 53 5.830 3.485 -3.564 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.239 3.558 -2.835 1.00 0.00 H new ATOM 886 N CYS A 54 3.273 2.442 -5.345 1.00 0.00 N ATOM 887 CA CYS A 54 2.889 2.811 -6.696 1.00 0.00 C ATOM 888 C CYS A 54 1.753 3.831 -6.611 1.00 0.00 C ATOM 889 O CYS A 54 0.961 3.807 -5.669 1.00 0.00 O ATOM 890 CB CYS A 54 2.498 1.589 -7.528 1.00 0.00 C ATOM 891 SG CYS A 54 1.478 0.353 -6.643 1.00 0.00 S ATOM 0 H CYS A 54 2.588 2.678 -4.627 1.00 0.00 H new ATOM 0 HA CYS A 54 3.740 3.259 -7.208 1.00 0.00 H new ATOM 0 HB2 CYS A 54 1.952 1.926 -8.409 1.00 0.00 H new ATOM 0 HB3 CYS A 54 3.407 1.103 -7.883 1.00 0.00 H new ATOM 897 N ASN A 55 1.705 4.703 -7.607 1.00 0.00 N ATOM 898 CA ASN A 55 1.006 5.969 -7.463 1.00 0.00 C ATOM 899 C ASN A 55 -0.319 5.904 -8.230 1.00 0.00 C ATOM 900 O ASN A 55 -0.775 6.910 -8.769 1.00 0.00 O ATOM 901 CB ASN A 55 1.850 7.137 -7.938 1.00 0.00 C ATOM 902 CG ASN A 55 2.224 7.061 -9.393 1.00 0.00 C ATOM 903 OD1 ASN A 55 2.019 6.037 -10.055 1.00 0.00 O ATOM 904 ND2 ASN A 55 2.846 8.108 -9.871 1.00 0.00 N ATOM 0 H ASN A 55 2.139 4.558 -8.518 1.00 0.00 H new ATOM 0 HA ASN A 55 0.806 6.136 -6.405 1.00 0.00 H new ATOM 0 HB2 ASN A 55 1.305 8.064 -7.760 1.00 0.00 H new ATOM 0 HB3 ASN A 55 2.760 7.183 -7.340 1.00 0.00 H new ATOM 0 HD21 ASN A 55 3.187 8.104 -10.832 1.00 0.00 H new ATOM 0 HD22 ASN A 55 2.990 8.929 -9.283 1.00 0.00 H new ATOM 911 N THR A 56 -0.896 4.711 -8.250 1.00 0.00 N ATOM 912 CA THR A 56 -2.195 4.523 -8.874 1.00 0.00 C ATOM 913 C THR A 56 -3.097 3.673 -7.975 1.00 0.00 C ATOM 914 O THR A 56 -2.641 3.121 -6.975 1.00 0.00 O ATOM 915 CB THR A 56 -2.067 3.853 -10.254 1.00 0.00 C ATOM 916 OG1 THR A 56 -1.387 2.598 -10.120 1.00 0.00 O ATOM 917 CG2 THR A 56 -1.291 4.746 -11.211 1.00 0.00 C ATOM 0 H THR A 56 -0.489 3.868 -7.845 1.00 0.00 H new ATOM 0 HA THR A 56 -2.639 5.509 -9.011 1.00 0.00 H new ATOM 0 HB THR A 56 -3.067 3.690 -10.655 1.00 0.00 H new ATOM 0 HG1 THR A 56 -1.965 1.876 -10.444 1.00 0.00 H new ATOM 0 HG21 THR A 56 -1.210 4.256 -12.181 1.00 0.00 H new ATOM 0 HG22 THR A 56 -1.813 5.696 -11.326 1.00 0.00 H new ATOM 0 HG23 THR A 56 -0.293 4.927 -10.812 1.00 0.00 H new ATOM 925 N ASP A 57 -4.360 3.594 -8.364 1.00 0.00 N ATOM 926 CA ASP A 57 -5.375 3.010 -7.502 1.00 0.00 C ATOM 927 C ASP A 57 -5.251 1.485 -7.536 1.00 0.00 C ATOM 928 O ASP A 57 -5.118 0.894 -8.607 1.00 0.00 O ATOM 929 CB ASP A 57 -6.776 3.450 -7.932 1.00 0.00 C ATOM 930 CG ASP A 57 -7.092 4.911 -7.644 1.00 0.00 C ATOM 931 OD1 ASP A 57 -6.941 5.321 -6.518 1.00 0.00 O ATOM 932 OD2 ASP A 57 -7.332 5.641 -8.576 1.00 0.00 O ATOM 0 H ASP A 57 -4.705 3.925 -9.265 1.00 0.00 H new ATOM 0 HA ASP A 57 -5.219 3.360 -6.481 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -6.888 3.271 -9.001 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.511 2.825 -7.425 1.00 0.00 H new ATOM 938 N ARG A 58 -5.300 0.893 -6.353 1.00 0.00 N ATOM 939 CA ARG A 58 -5.324 -0.556 -6.243 1.00 0.00 C ATOM 940 C ARG A 58 -4.197 -1.172 -7.072 1.00 0.00 C ATOM 941 O ARG A 58 -4.347 -2.263 -7.617 1.00 0.00 O ATOM 942 CB ARG A 58 -6.665 -1.121 -6.717 1.00 0.00 C ATOM 943 CG ARG A 58 -7.818 -0.591 -5.862 1.00 0.00 C ATOM 944 CD ARG A 58 -9.158 -0.762 -6.582 1.00 0.00 C ATOM 945 NE ARG A 58 -9.289 0.250 -7.654 1.00 0.00 N ATOM 946 CZ ARG A 58 -10.233 0.212 -8.617 1.00 0.00 C ATOM 947 NH1 ARG A 58 -10.258 1.171 -9.527 1.00 0.00 N ATOM 948 NH2 ARG A 58 -11.139 -0.789 -8.652 1.00 0.00 N ATOM 0 H ARG A 58 -5.324 1.389 -5.462 1.00 0.00 H new ATOM 0 HA ARG A 58 -5.185 -0.811 -5.192 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -6.828 -0.852 -7.761 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -6.642 -2.210 -6.668 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -7.843 -1.121 -4.910 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -7.654 0.463 -5.637 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -9.227 -1.764 -7.006 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -9.978 -0.659 -5.871 1.00 0.00 H new ATOM 0 HE ARG A 58 -8.625 1.024 -7.665 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -9.570 1.924 -9.494 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -10.965 1.158 -10.262 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -11.113 -1.525 -7.946 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -11.849 -0.809 -9.384 1.00 0.00 H new ATOM 962 N CYS A 59 -3.092 -0.443 -7.141 1.00 0.00 N ATOM 963 CA CYS A 59 -1.964 -0.871 -7.954 1.00 0.00 C ATOM 964 C CYS A 59 -1.177 -1.919 -7.166 1.00 0.00 C ATOM 965 O CYS A 59 -0.425 -2.700 -7.748 1.00 0.00 O ATOM 966 CB CYS A 59 -1.153 0.412 -8.136 1.00 0.00 C ATOM 967 SG CYS A 59 -0.415 1.054 -6.614 1.00 0.00 S ATOM 0 H CYS A 59 -2.953 0.439 -6.649 1.00 0.00 H new ATOM 0 HA CYS A 59 -2.234 -1.320 -8.910 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -0.359 0.226 -8.859 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -1.800 1.178 -8.563 1.00 0.00 H new ATOM 973 N ASN A 60 -1.375 -1.904 -5.857 1.00 0.00 N ATOM 974 CA ASN A 60 -0.820 -2.940 -5.003 1.00 0.00 C ATOM 975 C ASN A 60 -1.828 -4.084 -4.878 1.00 0.00 C ATOM 976 O ASN A 60 -1.584 -5.053 -4.161 1.00 0.00 O ATOM 977 CB ASN A 60 -0.536 -2.404 -3.598 1.00 0.00 C ATOM 978 CG ASN A 60 -1.805 -1.823 -2.967 1.00 0.00 C ATOM 979 OD1 ASN A 60 -2.897 -1.924 -3.501 1.00 0.00 O ATOM 980 ND2 ASN A 60 -1.599 -1.212 -1.804 1.00 0.00 N ATOM 981 OXT ASN A 60 -2.864 -4.040 -5.482 1.00 0.00 O ATOM 0 H ASN A 60 -1.913 -1.190 -5.366 1.00 0.00 H new ATOM 0 HA ASN A 60 0.112 -3.284 -5.452 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -0.147 -3.206 -2.970 1.00 0.00 H new ATOM 0 HB3 ASN A 60 0.235 -1.635 -3.647 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -2.382 -0.792 -1.303 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -0.658 -1.164 -1.413 1.00 0.00 H new TER 988 ASN A 60