USER MOD reduce.3.24.130724 H: found=0, std=0, add=382, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 382 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 SER OG : rot 180:sc= -0.0227 USER MOD Set 1.2: A 39 LYS NZ :NH3+ -139:sc= -1.58 (180deg=-4.46!) USER MOD Single : A 1 GLY N :NH3+ -122:sc= 0.0757 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.243 K(o=-0.24,f=-2.2!) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0458 USER MOD Single : A 7 GLN : amide:sc= -1.71 K(o=-1.7,f=-0.7) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= -0.0549 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -132:sc= -0.184 (180deg=-0.976) USER MOD Single : A 29 GLN : amide:sc= -3.17! C(o=-3.2!,f=-4.7!) USER MOD Single : A 32 LYS NZ :NH3+ -141:sc= -0.248 (180deg=-1.34!) USER MOD Single : A 34 SER OG : rot -146:sc= -1.52 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -21.167 -2.541 5.115 1.00 0.00 N ATOM 2 CA GLY A 1 -21.519 -1.100 5.238 1.00 0.00 C ATOM 3 C GLY A 1 -20.675 -0.218 4.339 1.00 0.00 C ATOM 4 O GLY A 1 -19.899 -0.716 3.523 1.00 0.00 O ATOM 0 H1 GLY A 1 -22.009 -3.081 4.829 1.00 0.00 H new ATOM 0 H2 GLY A 1 -20.422 -2.656 4.399 1.00 0.00 H new ATOM 0 H3 GLY A 1 -20.825 -2.894 6.031 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -22.572 -0.964 4.991 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -21.392 -0.785 6.274 1.00 0.00 H new ATOM 10 N ILE A 2 -20.827 1.094 4.488 1.00 0.00 N ATOM 11 CA ILE A 2 -20.072 2.047 3.683 1.00 0.00 C ATOM 12 C ILE A 2 -18.771 2.442 4.375 1.00 0.00 C ATOM 13 O ILE A 2 -18.734 2.620 5.592 1.00 0.00 O ATOM 14 CB ILE A 2 -20.894 3.319 3.396 1.00 0.00 C ATOM 15 CG1 ILE A 2 -22.326 2.953 2.988 1.00 0.00 C ATOM 16 CG2 ILE A 2 -20.223 4.152 2.314 1.00 0.00 C ATOM 17 CD1 ILE A 2 -22.409 2.103 1.736 1.00 0.00 C ATOM 0 H ILE A 2 -21.466 1.521 5.159 1.00 0.00 H new ATOM 0 HA ILE A 2 -19.844 1.551 2.739 1.00 0.00 H new ATOM 0 HB ILE A 2 -20.941 3.914 4.308 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -22.802 2.419 3.810 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -22.894 3.870 2.831 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -20.816 5.046 2.123 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -19.225 4.442 2.644 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -20.146 3.566 1.398 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -23.453 1.886 1.512 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -21.963 2.642 0.900 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -21.870 1.169 1.894 1.00 0.00 H new ATOM 29 N ILE A 3 -17.707 2.577 3.590 1.00 0.00 N ATOM 30 CA ILE A 3 -16.404 2.952 4.126 1.00 0.00 C ATOM 31 C ILE A 3 -16.014 4.362 3.694 1.00 0.00 C ATOM 32 O ILE A 3 -16.406 4.824 2.622 1.00 0.00 O ATOM 33 CB ILE A 3 -15.308 1.964 3.683 1.00 0.00 C ATOM 34 CG1 ILE A 3 -15.199 1.934 2.157 1.00 0.00 C ATOM 35 CG2 ILE A 3 -15.598 0.574 4.229 1.00 0.00 C ATOM 36 CD1 ILE A 3 -13.892 2.489 1.636 1.00 0.00 C ATOM 0 H ILE A 3 -17.722 2.432 2.580 1.00 0.00 H new ATOM 0 HA ILE A 3 -16.489 2.922 5.212 1.00 0.00 H new ATOM 0 HB ILE A 3 -14.353 2.300 4.086 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -15.311 0.906 1.812 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -16.023 2.505 1.730 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -14.815 -0.114 3.908 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -15.626 0.609 5.318 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -16.561 0.229 3.853 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -13.883 2.437 0.547 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -13.786 3.527 1.951 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -13.063 1.903 2.034 1.00 0.00 H new ATOM 48 N ASN A 4 -15.242 5.042 4.537 1.00 0.00 N ATOM 49 CA ASN A 4 -14.802 6.402 4.245 1.00 0.00 C ATOM 50 C ASN A 4 -13.420 6.403 3.600 1.00 0.00 C ATOM 51 O ASN A 4 -13.285 6.646 2.400 1.00 0.00 O ATOM 52 CB ASN A 4 -14.780 7.239 5.526 1.00 0.00 C ATOM 53 CG ASN A 4 -15.900 8.260 5.569 1.00 0.00 C ATOM 54 OD1 ASN A 4 -16.439 8.652 4.534 1.00 0.00 O ATOM 55 ND2 ASN A 4 -16.256 8.699 6.772 1.00 0.00 N ATOM 0 H ASN A 4 -14.908 4.673 5.428 1.00 0.00 H new ATOM 0 HA ASN A 4 -15.510 6.842 3.542 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -14.861 6.579 6.390 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -13.821 7.752 5.605 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -17.003 9.388 6.863 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -15.782 8.347 7.604 1.00 0.00 H new ATOM 62 N THR A 5 -12.395 6.133 4.403 1.00 0.00 N ATOM 63 CA THR A 5 -11.024 6.105 3.909 1.00 0.00 C ATOM 64 C THR A 5 -10.803 4.932 2.960 1.00 0.00 C ATOM 65 O THR A 5 -11.012 3.775 3.325 1.00 0.00 O ATOM 66 CB THR A 5 -10.012 6.014 5.066 1.00 0.00 C ATOM 67 OG1 THR A 5 -10.526 5.167 6.101 1.00 0.00 O ATOM 68 CG2 THR A 5 -9.715 7.394 5.633 1.00 0.00 C ATOM 0 H THR A 5 -12.489 5.931 5.398 1.00 0.00 H new ATOM 0 HA THR A 5 -10.864 7.038 3.369 1.00 0.00 H new ATOM 0 HB THR A 5 -9.086 5.591 4.678 1.00 0.00 H new ATOM 0 HG1 THR A 5 -9.876 5.113 6.832 1.00 0.00 H new ATOM 0 HG21 THR A 5 -8.998 7.305 6.449 1.00 0.00 H new ATOM 0 HG22 THR A 5 -9.297 8.027 4.850 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.637 7.840 6.007 1.00 0.00 H new ATOM 76 N LEU A 6 -10.382 5.242 1.738 1.00 0.00 N ATOM 77 CA LEU A 6 -10.132 4.219 0.728 1.00 0.00 C ATOM 78 C LEU A 6 -8.814 3.496 0.993 1.00 0.00 C ATOM 79 O LEU A 6 -7.763 4.122 1.117 1.00 0.00 O ATOM 80 CB LEU A 6 -10.121 4.849 -0.669 1.00 0.00 C ATOM 81 CG LEU A 6 -8.920 5.743 -0.978 1.00 0.00 C ATOM 82 CD1 LEU A 6 -8.072 5.127 -2.079 1.00 0.00 C ATOM 83 CD2 LEU A 6 -9.380 7.138 -1.372 1.00 0.00 C ATOM 0 H LEU A 6 -10.206 6.196 1.422 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.936 3.485 0.781 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -10.157 4.050 -1.409 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -11.031 5.437 -0.791 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.310 5.827 -0.079 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.221 5.775 -2.288 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.714 4.149 -1.758 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.673 5.015 -2.981 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.511 7.760 -1.588 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -10.012 7.076 -2.258 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -9.947 7.579 -0.552 1.00 0.00 H new ATOM 95 N GLN A 7 -8.879 2.171 1.076 1.00 0.00 N ATOM 96 CA GLN A 7 -7.693 1.356 1.319 1.00 0.00 C ATOM 97 C GLN A 7 -7.722 0.107 0.448 1.00 0.00 C ATOM 98 O GLN A 7 -6.699 -0.548 0.248 1.00 0.00 O ATOM 99 CB GLN A 7 -7.588 0.963 2.796 1.00 0.00 C ATOM 100 CG GLN A 7 -8.789 1.373 3.632 1.00 0.00 C ATOM 101 CD GLN A 7 -9.856 0.298 3.686 1.00 0.00 C ATOM 102 OE1 GLN A 7 -9.764 -0.646 4.470 1.00 0.00 O ATOM 103 NE2 GLN A 7 -10.877 0.437 2.848 1.00 0.00 N ATOM 0 H GLN A 7 -9.743 1.637 0.978 1.00 0.00 H new ATOM 0 HA GLN A 7 -6.817 1.951 1.060 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -7.462 -0.117 2.866 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.692 1.417 3.219 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -8.460 1.604 4.645 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -9.219 2.286 3.220 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -10.912 1.236 2.215 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -11.626 -0.255 2.837 1.00 0.00 H new ATOM 112 N LYS A 8 -8.901 -0.207 -0.081 1.00 0.00 N ATOM 113 CA LYS A 8 -9.062 -1.366 -0.947 1.00 0.00 C ATOM 114 C LYS A 8 -8.627 -1.015 -2.361 1.00 0.00 C ATOM 115 O LYS A 8 -8.610 -1.863 -3.253 1.00 0.00 O ATOM 116 CB LYS A 8 -10.517 -1.843 -0.947 1.00 0.00 C ATOM 117 CG LYS A 8 -11.197 -1.740 0.409 1.00 0.00 C ATOM 118 CD LYS A 8 -10.592 -2.707 1.414 1.00 0.00 C ATOM 119 CE LYS A 8 -11.581 -3.059 2.514 1.00 0.00 C ATOM 120 NZ LYS A 8 -11.165 -4.275 3.266 1.00 0.00 N ATOM 0 H LYS A 8 -9.757 0.325 0.076 1.00 0.00 H new ATOM 0 HA LYS A 8 -8.437 -2.174 -0.568 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -11.082 -1.256 -1.672 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -10.550 -2.880 -1.281 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.108 -0.721 0.785 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.262 -1.947 0.299 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -10.277 -3.616 0.902 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.699 -2.264 1.854 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -11.672 -2.219 3.203 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -12.567 -3.221 2.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.865 -4.482 4.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -11.103 -5.082 2.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -10.236 -4.112 3.704 1.00 0.00 H new ATOM 134 N TYR A 9 -8.266 0.251 -2.547 1.00 0.00 N ATOM 135 CA TYR A 9 -7.815 0.745 -3.840 1.00 0.00 C ATOM 136 C TYR A 9 -6.874 1.929 -3.653 1.00 0.00 C ATOM 137 O TYR A 9 -6.677 2.731 -4.566 1.00 0.00 O ATOM 138 CB TYR A 9 -9.000 1.155 -4.722 1.00 0.00 C ATOM 139 CG TYR A 9 -10.287 1.410 -3.970 1.00 0.00 C ATOM 140 CD1 TYR A 9 -11.175 0.377 -3.699 1.00 0.00 C ATOM 141 CD2 TYR A 9 -10.616 2.687 -3.540 1.00 0.00 C ATOM 142 CE1 TYR A 9 -12.354 0.611 -3.019 1.00 0.00 C ATOM 143 CE2 TYR A 9 -11.793 2.929 -2.861 1.00 0.00 C ATOM 144 CZ TYR A 9 -12.659 1.889 -2.602 1.00 0.00 C ATOM 145 OH TYR A 9 -13.834 2.127 -1.925 1.00 0.00 O ATOM 0 H TYR A 9 -8.278 0.957 -1.811 1.00 0.00 H new ATOM 0 HA TYR A 9 -7.281 -0.064 -4.340 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -8.731 2.057 -5.272 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -9.175 0.372 -5.460 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -10.940 -0.625 -4.025 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -9.940 3.505 -3.740 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -13.034 -0.203 -2.815 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -12.034 3.930 -2.534 1.00 0.00 H new ATOM 0 HH TYR A 9 -13.896 3.079 -1.702 1.00 0.00 H new ATOM 155 N TYR A 10 -6.287 2.025 -2.461 1.00 0.00 N ATOM 156 CA TYR A 10 -5.356 3.101 -2.150 1.00 0.00 C ATOM 157 C TYR A 10 -4.132 3.011 -3.050 1.00 0.00 C ATOM 158 O TYR A 10 -3.570 4.026 -3.462 1.00 0.00 O ATOM 159 CB TYR A 10 -4.930 3.031 -0.681 1.00 0.00 C ATOM 160 CG TYR A 10 -4.793 4.383 -0.010 1.00 0.00 C ATOM 161 CD1 TYR A 10 -4.576 5.539 -0.752 1.00 0.00 C ATOM 162 CD2 TYR A 10 -4.881 4.499 1.371 1.00 0.00 C ATOM 163 CE1 TYR A 10 -4.451 6.769 -0.136 1.00 0.00 C ATOM 164 CE2 TYR A 10 -4.759 5.725 1.994 1.00 0.00 C ATOM 165 CZ TYR A 10 -4.544 6.857 1.237 1.00 0.00 C ATOM 166 OH TYR A 10 -4.421 8.081 1.854 1.00 0.00 O ATOM 0 H TYR A 10 -6.442 1.368 -1.696 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.856 4.053 -2.324 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.659 2.437 -0.131 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.977 2.507 -0.615 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.504 5.474 -1.828 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.048 3.615 1.968 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.281 7.657 -0.727 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.832 5.797 3.069 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.512 7.969 2.823 1.00 0.00 H new ATOM 176 N CYS A 11 -3.734 1.782 -3.354 1.00 0.00 N ATOM 177 CA CYS A 11 -2.585 1.536 -4.211 1.00 0.00 C ATOM 178 C CYS A 11 -3.003 1.571 -5.677 1.00 0.00 C ATOM 179 O CYS A 11 -2.184 1.371 -6.575 1.00 0.00 O ATOM 180 CB CYS A 11 -1.958 0.183 -3.872 1.00 0.00 C ATOM 181 SG CYS A 11 -0.150 0.120 -4.101 1.00 0.00 S ATOM 0 H CYS A 11 -4.194 0.937 -3.017 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.846 2.319 -4.041 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.191 -0.064 -2.836 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.419 -0.585 -4.494 1.00 0.00 H new ATOM 186 N ARG A 12 -4.288 1.830 -5.907 1.00 0.00 N ATOM 187 CA ARG A 12 -4.831 1.897 -7.258 1.00 0.00 C ATOM 188 C ARG A 12 -4.855 3.336 -7.764 1.00 0.00 C ATOM 189 O ARG A 12 -4.584 3.597 -8.937 1.00 0.00 O ATOM 190 CB ARG A 12 -6.244 1.309 -7.290 1.00 0.00 C ATOM 191 CG ARG A 12 -6.308 -0.144 -6.848 1.00 0.00 C ATOM 192 CD ARG A 12 -5.941 -1.090 -7.981 1.00 0.00 C ATOM 193 NE ARG A 12 -5.712 -2.451 -7.503 1.00 0.00 N ATOM 194 CZ ARG A 12 -6.642 -3.401 -7.505 1.00 0.00 C ATOM 195 NH1 ARG A 12 -7.861 -3.139 -7.959 1.00 0.00 N ATOM 196 NH2 ARG A 12 -6.355 -4.613 -7.052 1.00 0.00 N ATOM 0 H ARG A 12 -4.974 1.997 -5.171 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.185 1.312 -7.913 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.891 1.905 -6.646 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.639 1.390 -8.302 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.630 -0.300 -6.009 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -7.313 -0.373 -6.493 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.740 -1.095 -8.722 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.044 -0.726 -8.482 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.785 -2.686 -7.147 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -8.086 -2.207 -8.307 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -8.573 -3.869 -7.960 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.419 -4.818 -6.701 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -7.070 -5.341 -7.054 1.00 0.00 H new ATOM 210 N VAL A 13 -5.179 4.267 -6.871 1.00 0.00 N ATOM 211 CA VAL A 13 -5.238 5.681 -7.226 1.00 0.00 C ATOM 212 C VAL A 13 -3.838 6.259 -7.409 1.00 0.00 C ATOM 213 O VAL A 13 -3.649 7.235 -8.136 1.00 0.00 O ATOM 214 CB VAL A 13 -5.985 6.500 -6.155 1.00 0.00 C ATOM 215 CG1 VAL A 13 -7.478 6.215 -6.209 1.00 0.00 C ATOM 216 CG2 VAL A 13 -5.428 6.205 -4.770 1.00 0.00 C ATOM 0 H VAL A 13 -5.405 4.067 -5.896 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.783 5.749 -8.168 1.00 0.00 H new ATOM 0 HB VAL A 13 -5.833 7.559 -6.364 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -7.988 6.802 -5.446 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.864 6.484 -7.192 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.653 5.154 -6.028 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.968 6.793 -4.028 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -5.546 5.144 -4.549 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.370 6.467 -4.740 1.00 0.00 H new ATOM 226 N ARG A 14 -2.860 5.645 -6.750 1.00 0.00 N ATOM 227 CA ARG A 14 -1.474 6.091 -6.841 1.00 0.00 C ATOM 228 C ARG A 14 -0.527 4.981 -6.398 1.00 0.00 C ATOM 229 O ARG A 14 0.267 4.476 -7.191 1.00 0.00 O ATOM 230 CB ARG A 14 -1.253 7.343 -5.986 1.00 0.00 C ATOM 231 CG ARG A 14 -2.041 7.344 -4.685 1.00 0.00 C ATOM 232 CD ARG A 14 -1.812 8.623 -3.895 1.00 0.00 C ATOM 233 NE ARG A 14 -1.311 8.352 -2.551 1.00 0.00 N ATOM 234 CZ ARG A 14 -0.552 9.198 -1.861 1.00 0.00 C ATOM 235 NH1 ARG A 14 -0.216 10.371 -2.382 1.00 0.00 N ATOM 236 NH2 ARG A 14 -0.130 8.872 -0.647 1.00 0.00 N ATOM 0 H ARG A 14 -3.002 4.836 -6.146 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.263 6.338 -7.881 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.191 7.433 -5.757 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.529 8.222 -6.568 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.104 7.235 -4.902 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.749 6.485 -4.081 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -1.101 9.255 -4.427 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -2.746 9.180 -3.828 1.00 0.00 H new ATOM 0 HE ARG A 14 -1.557 7.463 -2.116 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.540 10.626 -3.315 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.366 11.017 -1.850 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -0.388 7.972 -0.242 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.452 9.521 -0.118 1.00 0.00 H new ATOM 250 N GLY A 15 -0.627 4.602 -5.127 1.00 0.00 N ATOM 251 CA GLY A 15 0.215 3.549 -4.593 1.00 0.00 C ATOM 252 C GLY A 15 1.692 3.795 -4.824 1.00 0.00 C ATOM 253 O GLY A 15 2.152 4.937 -4.804 1.00 0.00 O ATOM 0 H GLY A 15 -1.279 5.008 -4.456 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.032 3.453 -3.523 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.065 2.600 -5.051 1.00 0.00 H new ATOM 257 N GLY A 16 2.434 2.715 -5.044 1.00 0.00 N ATOM 258 CA GLY A 16 3.863 2.822 -5.278 1.00 0.00 C ATOM 259 C GLY A 16 4.484 1.492 -5.656 1.00 0.00 C ATOM 260 O GLY A 16 4.505 1.121 -6.830 1.00 0.00 O ATOM 0 H GLY A 16 2.069 1.763 -5.065 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.046 3.545 -6.073 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.348 3.205 -4.381 1.00 0.00 H new ATOM 264 N ARG A 17 4.987 0.771 -4.659 1.00 0.00 N ATOM 265 CA ARG A 17 5.608 -0.528 -4.891 1.00 0.00 C ATOM 266 C ARG A 17 4.925 -1.609 -4.057 1.00 0.00 C ATOM 267 O ARG A 17 4.069 -1.314 -3.224 1.00 0.00 O ATOM 268 CB ARG A 17 7.104 -0.472 -4.564 1.00 0.00 C ATOM 269 CG ARG A 17 7.412 -0.532 -3.074 1.00 0.00 C ATOM 270 CD ARG A 17 8.686 -1.318 -2.800 1.00 0.00 C ATOM 271 NE ARG A 17 9.865 -0.661 -3.357 1.00 0.00 N ATOM 272 CZ ARG A 17 10.984 -1.303 -3.684 1.00 0.00 C ATOM 273 NH1 ARG A 17 11.079 -2.614 -3.502 1.00 0.00 N ATOM 274 NH2 ARG A 17 12.009 -0.633 -4.192 1.00 0.00 N ATOM 0 H ARG A 17 4.977 1.065 -3.682 1.00 0.00 H new ATOM 0 HA ARG A 17 5.490 -0.779 -5.945 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.606 -1.301 -5.063 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.522 0.447 -4.975 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.516 0.480 -2.682 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.577 -0.994 -2.547 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.813 -1.439 -1.724 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.594 -2.318 -3.225 1.00 0.00 H new ATOM 0 HE ARG A 17 9.829 0.348 -3.504 1.00 0.00 H new ATOM 0 HH11 ARG A 17 10.293 -3.133 -3.110 1.00 0.00 H new ATOM 0 HH12 ARG A 17 11.938 -3.103 -3.754 1.00 0.00 H new ATOM 0 HH21 ARG A 17 11.940 0.375 -4.332 1.00 0.00 H new ATOM 0 HH22 ARG A 17 12.866 -1.125 -4.442 1.00 0.00 H new ATOM 288 N CYS A 18 5.309 -2.861 -4.288 1.00 0.00 N ATOM 289 CA CYS A 18 4.730 -3.983 -3.556 1.00 0.00 C ATOM 290 C CYS A 18 5.820 -4.891 -2.997 1.00 0.00 C ATOM 291 O CYS A 18 6.785 -5.217 -3.688 1.00 0.00 O ATOM 292 CB CYS A 18 3.800 -4.785 -4.468 1.00 0.00 C ATOM 293 SG CYS A 18 2.613 -3.766 -5.402 1.00 0.00 S ATOM 0 H CYS A 18 6.016 -3.124 -4.974 1.00 0.00 H new ATOM 0 HA CYS A 18 4.155 -3.582 -2.721 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.404 -5.357 -5.172 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.248 -5.505 -3.864 1.00 0.00 H new ATOM 298 N ALA A 19 5.658 -5.298 -1.740 1.00 0.00 N ATOM 299 CA ALA A 19 6.630 -6.170 -1.089 1.00 0.00 C ATOM 300 C ALA A 19 6.119 -7.606 -1.018 1.00 0.00 C ATOM 301 O ALA A 19 4.940 -7.867 -1.254 1.00 0.00 O ATOM 302 CB ALA A 19 6.947 -5.653 0.306 1.00 0.00 C ATOM 0 H ALA A 19 4.865 -5.038 -1.154 1.00 0.00 H new ATOM 0 HA ALA A 19 7.543 -6.166 -1.685 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.673 -6.312 0.782 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.361 -4.647 0.236 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.034 -5.629 0.901 1.00 0.00 H new ATOM 308 N VAL A 20 7.016 -8.533 -0.692 1.00 0.00 N ATOM 309 CA VAL A 20 6.661 -9.945 -0.589 1.00 0.00 C ATOM 310 C VAL A 20 6.056 -10.260 0.775 1.00 0.00 C ATOM 311 O VAL A 20 5.025 -10.925 0.871 1.00 0.00 O ATOM 312 CB VAL A 20 7.888 -10.850 -0.813 1.00 0.00 C ATOM 313 CG1 VAL A 20 7.479 -12.316 -0.840 1.00 0.00 C ATOM 314 CG2 VAL A 20 8.605 -10.466 -2.098 1.00 0.00 C ATOM 0 H VAL A 20 7.996 -8.331 -0.494 1.00 0.00 H new ATOM 0 HA VAL A 20 5.924 -10.144 -1.367 1.00 0.00 H new ATOM 0 HB VAL A 20 8.577 -10.707 0.020 1.00 0.00 H new ATOM 0 HG11 VAL A 20 8.361 -12.937 -0.999 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.015 -12.582 0.110 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.768 -12.481 -1.650 1.00 0.00 H new ATOM 0 HG21 VAL A 20 9.469 -11.115 -2.241 1.00 0.00 H new ATOM 0 HG22 VAL A 20 7.924 -10.578 -2.942 1.00 0.00 H new ATOM 0 HG23 VAL A 20 8.937 -9.430 -2.034 1.00 0.00 H new ATOM 324 N LEU A 21 6.708 -9.776 1.826 1.00 0.00 N ATOM 325 CA LEU A 21 6.241 -9.999 3.189 1.00 0.00 C ATOM 326 C LEU A 21 5.970 -8.671 3.886 1.00 0.00 C ATOM 327 O LEU A 21 4.822 -8.246 4.010 1.00 0.00 O ATOM 328 CB LEU A 21 7.276 -10.802 3.980 1.00 0.00 C ATOM 329 CG LEU A 21 6.716 -11.989 4.765 1.00 0.00 C ATOM 330 CD1 LEU A 21 7.219 -13.299 4.181 1.00 0.00 C ATOM 331 CD2 LEU A 21 7.091 -11.879 6.235 1.00 0.00 C ATOM 0 H LEU A 21 7.564 -9.225 1.760 1.00 0.00 H new ATOM 0 HA LEU A 21 5.311 -10.566 3.144 1.00 0.00 H new ATOM 0 HB2 LEU A 21 8.034 -11.169 3.288 1.00 0.00 H new ATOM 0 HB3 LEU A 21 7.779 -10.131 4.676 1.00 0.00 H new ATOM 0 HG LEU A 21 5.629 -11.974 4.686 1.00 0.00 H new ATOM 0 HD11 LEU A 21 6.810 -14.133 4.752 1.00 0.00 H new ATOM 0 HD12 LEU A 21 6.900 -13.380 3.142 1.00 0.00 H new ATOM 0 HD13 LEU A 21 8.308 -13.325 4.230 1.00 0.00 H new ATOM 0 HD21 LEU A 21 6.685 -12.732 6.779 1.00 0.00 H new ATOM 0 HD22 LEU A 21 8.176 -11.869 6.334 1.00 0.00 H new ATOM 0 HD23 LEU A 21 6.681 -10.957 6.647 1.00 0.00 H new ATOM 343 N SER A 22 7.037 -8.018 4.334 1.00 0.00 N ATOM 344 CA SER A 22 6.920 -6.733 5.011 1.00 0.00 C ATOM 345 C SER A 22 7.335 -5.600 4.081 1.00 0.00 C ATOM 346 O SER A 22 8.125 -5.802 3.158 1.00 0.00 O ATOM 347 CB SER A 22 7.783 -6.715 6.273 1.00 0.00 C ATOM 348 OG SER A 22 7.849 -5.412 6.828 1.00 0.00 O ATOM 0 H SER A 22 7.994 -8.359 4.240 1.00 0.00 H new ATOM 0 HA SER A 22 5.877 -6.589 5.295 1.00 0.00 H new ATOM 0 HB2 SER A 22 7.372 -7.406 7.008 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.788 -7.064 6.035 1.00 0.00 H new ATOM 0 HG SER A 22 8.405 -5.428 7.635 1.00 0.00 H new ATOM 354 N CYS A 23 6.799 -4.410 4.328 1.00 0.00 N ATOM 355 CA CYS A 23 7.115 -3.245 3.511 1.00 0.00 C ATOM 356 C CYS A 23 8.614 -2.965 3.517 1.00 0.00 C ATOM 357 O CYS A 23 9.374 -3.622 4.229 1.00 0.00 O ATOM 358 CB CYS A 23 6.351 -2.020 4.014 1.00 0.00 C ATOM 359 SG CYS A 23 5.202 -1.321 2.789 1.00 0.00 S ATOM 0 H CYS A 23 6.143 -4.227 5.088 1.00 0.00 H new ATOM 0 HA CYS A 23 6.809 -3.458 2.487 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.792 -2.294 4.909 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.066 -1.252 4.308 1.00 0.00 H new ATOM 364 N LEU A 24 9.039 -1.988 2.720 1.00 0.00 N ATOM 365 CA LEU A 24 10.453 -1.637 2.645 1.00 0.00 C ATOM 366 C LEU A 24 10.798 -0.559 3.672 1.00 0.00 C ATOM 367 O LEU A 24 10.043 0.394 3.856 1.00 0.00 O ATOM 368 CB LEU A 24 10.811 -1.160 1.234 1.00 0.00 C ATOM 369 CG LEU A 24 11.417 -2.224 0.314 1.00 0.00 C ATOM 370 CD1 LEU A 24 12.825 -2.582 0.765 1.00 0.00 C ATOM 371 CD2 LEU A 24 10.534 -3.464 0.271 1.00 0.00 C ATOM 0 H LEU A 24 8.430 -1.430 2.122 1.00 0.00 H new ATOM 0 HA LEU A 24 11.038 -2.528 2.872 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.910 -0.767 0.762 1.00 0.00 H new ATOM 0 HB3 LEU A 24 11.515 -0.332 1.317 1.00 0.00 H new ATOM 0 HG LEU A 24 11.475 -1.812 -0.694 1.00 0.00 H new ATOM 0 HD11 LEU A 24 13.239 -3.339 0.099 1.00 0.00 H new ATOM 0 HD12 LEU A 24 13.453 -1.692 0.737 1.00 0.00 H new ATOM 0 HD13 LEU A 24 12.793 -2.972 1.782 1.00 0.00 H new ATOM 0 HD21 LEU A 24 10.982 -4.207 -0.388 1.00 0.00 H new ATOM 0 HD22 LEU A 24 10.440 -3.879 1.275 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.547 -3.195 -0.104 1.00 0.00 H new ATOM 383 N PRO A 25 11.941 -0.707 4.368 1.00 0.00 N ATOM 384 CA PRO A 25 12.378 0.251 5.394 1.00 0.00 C ATOM 385 C PRO A 25 12.479 1.683 4.874 1.00 0.00 C ATOM 386 O PRO A 25 12.448 2.636 5.653 1.00 0.00 O ATOM 387 CB PRO A 25 13.763 -0.264 5.798 1.00 0.00 C ATOM 388 CG PRO A 25 13.750 -1.711 5.448 1.00 0.00 C ATOM 389 CD PRO A 25 12.890 -1.828 4.223 1.00 0.00 C ATOM 0 HA PRO A 25 11.664 0.304 6.216 1.00 0.00 H new ATOM 0 HB2 PRO A 25 14.552 0.265 5.264 1.00 0.00 H new ATOM 0 HB3 PRO A 25 13.944 -0.117 6.863 1.00 0.00 H new ATOM 0 HG2 PRO A 25 14.759 -2.075 5.254 1.00 0.00 H new ATOM 0 HG3 PRO A 25 13.348 -2.308 6.267 1.00 0.00 H new ATOM 0 HD2 PRO A 25 13.478 -1.742 3.309 1.00 0.00 H new ATOM 0 HD3 PRO A 25 12.376 -2.788 4.182 1.00 0.00 H new ATOM 397 N LYS A 26 12.607 1.832 3.559 1.00 0.00 N ATOM 398 CA LYS A 26 12.721 3.155 2.950 1.00 0.00 C ATOM 399 C LYS A 26 11.358 3.684 2.515 1.00 0.00 C ATOM 400 O LYS A 26 11.270 4.655 1.758 1.00 0.00 O ATOM 401 CB LYS A 26 13.666 3.103 1.747 1.00 0.00 C ATOM 402 CG LYS A 26 15.137 3.112 2.128 1.00 0.00 C ATOM 403 CD LYS A 26 15.874 4.269 1.473 1.00 0.00 C ATOM 404 CE LYS A 26 16.444 3.872 0.121 1.00 0.00 C ATOM 405 NZ LYS A 26 17.375 2.715 0.228 1.00 0.00 N ATOM 0 H LYS A 26 12.634 1.057 2.896 1.00 0.00 H new ATOM 0 HA LYS A 26 13.127 3.834 3.700 1.00 0.00 H new ATOM 0 HB2 LYS A 26 13.455 2.204 1.168 1.00 0.00 H new ATOM 0 HB3 LYS A 26 13.462 3.955 1.098 1.00 0.00 H new ATOM 0 HG2 LYS A 26 15.233 3.184 3.211 1.00 0.00 H new ATOM 0 HG3 LYS A 26 15.597 2.170 1.829 1.00 0.00 H new ATOM 0 HD2 LYS A 26 15.194 5.112 1.349 1.00 0.00 H new ATOM 0 HD3 LYS A 26 16.681 4.604 2.125 1.00 0.00 H new ATOM 0 HE2 LYS A 26 15.628 3.620 -0.557 1.00 0.00 H new ATOM 0 HE3 LYS A 26 16.970 4.722 -0.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 18.250 2.924 -0.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 17.602 2.543 1.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 16.925 1.869 -0.175 1.00 0.00 H new ATOM 419 N GLU A 27 10.295 3.043 2.993 1.00 0.00 N ATOM 420 CA GLU A 27 8.940 3.455 2.645 1.00 0.00 C ATOM 421 C GLU A 27 7.929 3.011 3.695 1.00 0.00 C ATOM 422 O GLU A 27 8.224 2.175 4.550 1.00 0.00 O ATOM 423 CB GLU A 27 8.537 2.889 1.280 1.00 0.00 C ATOM 424 CG GLU A 27 9.434 1.771 0.780 1.00 0.00 C ATOM 425 CD GLU A 27 9.792 1.920 -0.686 1.00 0.00 C ATOM 426 OE1 GLU A 27 8.864 2.002 -1.519 1.00 0.00 O ATOM 427 OE2 GLU A 27 11.000 1.956 -1.001 1.00 0.00 O ATOM 0 H GLU A 27 10.346 2.240 3.620 1.00 0.00 H new ATOM 0 HA GLU A 27 8.937 4.544 2.603 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.514 2.519 1.341 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.541 3.697 0.549 1.00 0.00 H new ATOM 0 HG2 GLU A 27 10.348 1.751 1.373 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.935 0.814 0.933 1.00 0.00 H new ATOM 434 N GLU A 28 6.727 3.571 3.608 1.00 0.00 N ATOM 435 CA GLU A 28 5.648 3.235 4.531 1.00 0.00 C ATOM 436 C GLU A 28 4.531 2.521 3.781 1.00 0.00 C ATOM 437 O GLU A 28 4.496 2.539 2.554 1.00 0.00 O ATOM 438 CB GLU A 28 5.106 4.497 5.205 1.00 0.00 C ATOM 439 CG GLU A 28 4.581 5.535 4.225 1.00 0.00 C ATOM 440 CD GLU A 28 3.399 6.309 4.775 1.00 0.00 C ATOM 441 OE1 GLU A 28 2.251 5.856 4.581 1.00 0.00 O ATOM 442 OE2 GLU A 28 3.621 7.368 5.398 1.00 0.00 O ATOM 0 H GLU A 28 6.474 4.264 2.903 1.00 0.00 H new ATOM 0 HA GLU A 28 6.041 2.573 5.303 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.305 4.218 5.889 1.00 0.00 H new ATOM 0 HB3 GLU A 28 5.897 4.945 5.807 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.382 6.231 3.975 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.288 5.040 3.299 1.00 0.00 H new ATOM 449 N GLN A 29 3.622 1.889 4.512 1.00 0.00 N ATOM 450 CA GLN A 29 2.523 1.174 3.877 1.00 0.00 C ATOM 451 C GLN A 29 1.332 2.094 3.641 1.00 0.00 C ATOM 452 O GLN A 29 0.970 2.898 4.500 1.00 0.00 O ATOM 453 CB GLN A 29 2.099 -0.032 4.714 1.00 0.00 C ATOM 454 CG GLN A 29 1.373 -1.097 3.906 1.00 0.00 C ATOM 455 CD GLN A 29 0.526 -2.008 4.773 1.00 0.00 C ATOM 456 OE1 GLN A 29 1.045 -2.754 5.603 1.00 0.00 O ATOM 457 NE2 GLN A 29 -0.787 -1.951 4.584 1.00 0.00 N ATOM 0 H GLN A 29 3.623 1.856 5.531 1.00 0.00 H new ATOM 0 HA GLN A 29 2.879 0.818 2.910 1.00 0.00 H new ATOM 0 HB2 GLN A 29 2.982 -0.474 5.175 1.00 0.00 H new ATOM 0 HB3 GLN A 29 1.451 0.305 5.523 1.00 0.00 H new ATOM 0 HG2 GLN A 29 0.738 -0.615 3.163 1.00 0.00 H new ATOM 0 HG3 GLN A 29 2.103 -1.695 3.361 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -1.175 -1.318 3.885 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -1.408 -2.540 5.138 1.00 0.00 H new ATOM 466 N ILE A 30 0.736 1.970 2.459 1.00 0.00 N ATOM 467 CA ILE A 30 -0.409 2.788 2.082 1.00 0.00 C ATOM 468 C ILE A 30 -1.628 1.920 1.786 1.00 0.00 C ATOM 469 O ILE A 30 -2.764 2.389 1.843 1.00 0.00 O ATOM 470 CB ILE A 30 -0.093 3.651 0.842 1.00 0.00 C ATOM 471 CG1 ILE A 30 1.104 3.073 0.081 1.00 0.00 C ATOM 472 CG2 ILE A 30 0.180 5.090 1.253 1.00 0.00 C ATOM 473 CD1 ILE A 30 1.234 3.595 -1.333 1.00 0.00 C ATOM 0 H ILE A 30 1.030 1.306 1.743 1.00 0.00 H new ATOM 0 HA ILE A 30 -0.628 3.441 2.927 1.00 0.00 H new ATOM 0 HB ILE A 30 -0.960 3.640 0.181 1.00 0.00 H new ATOM 0 HG12 ILE A 30 2.018 3.303 0.629 1.00 0.00 H new ATOM 0 HG13 ILE A 30 1.015 1.987 0.051 1.00 0.00 H new ATOM 0 HG21 ILE A 30 0.401 5.686 0.367 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -0.698 5.498 1.755 1.00 0.00 H new ATOM 0 HG23 ILE A 30 1.032 5.119 1.932 1.00 0.00 H new ATOM 0 HD11 ILE A 30 2.103 3.142 -1.810 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.337 3.342 -1.898 1.00 0.00 H new ATOM 0 HD13 ILE A 30 1.355 4.678 -1.311 1.00 0.00 H new ATOM 485 N GLY A 31 -1.382 0.652 1.470 1.00 0.00 N ATOM 486 CA GLY A 31 -2.468 -0.263 1.170 1.00 0.00 C ATOM 487 C GLY A 31 -2.018 -1.711 1.141 1.00 0.00 C ATOM 488 O GLY A 31 -1.094 -2.094 1.858 1.00 0.00 O ATOM 0 H GLY A 31 -0.450 0.242 1.416 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.254 -0.145 1.916 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.902 -0.002 0.205 1.00 0.00 H new ATOM 492 N LYS A 32 -2.673 -2.516 0.310 1.00 0.00 N ATOM 493 CA LYS A 32 -2.336 -3.930 0.189 1.00 0.00 C ATOM 494 C LYS A 32 -2.310 -4.358 -1.274 1.00 0.00 C ATOM 495 O LYS A 32 -3.356 -4.515 -1.904 1.00 0.00 O ATOM 496 CB LYS A 32 -3.338 -4.786 0.969 1.00 0.00 C ATOM 497 CG LYS A 32 -4.742 -4.204 1.001 1.00 0.00 C ATOM 498 CD LYS A 32 -5.665 -5.022 1.891 1.00 0.00 C ATOM 499 CE LYS A 32 -6.407 -6.084 1.096 1.00 0.00 C ATOM 500 NZ LYS A 32 -7.111 -5.506 -0.082 1.00 0.00 N ATOM 0 H LYS A 32 -3.440 -2.213 -0.290 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.342 -4.079 0.610 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.376 -5.781 0.525 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.981 -4.907 1.992 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -4.703 -3.177 1.363 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.146 -4.171 -0.011 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -5.084 -5.497 2.681 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -6.383 -4.362 2.377 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -5.702 -6.845 0.760 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -7.130 -6.582 1.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -8.034 -5.972 -0.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.254 -4.486 0.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -6.538 -5.656 -0.937 1.00 0.00 H new ATOM 514 N CYS A 33 -1.107 -4.545 -1.808 1.00 0.00 N ATOM 515 CA CYS A 33 -0.938 -4.954 -3.198 1.00 0.00 C ATOM 516 C CYS A 33 -1.581 -6.314 -3.448 1.00 0.00 C ATOM 517 O CYS A 33 -2.094 -6.579 -4.536 1.00 0.00 O ATOM 518 CB CYS A 33 0.548 -5.004 -3.557 1.00 0.00 C ATOM 519 SG CYS A 33 0.891 -4.841 -5.338 1.00 0.00 S ATOM 0 H CYS A 33 -0.233 -4.419 -1.298 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.434 -4.218 -3.831 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.066 -4.207 -3.024 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.964 -5.947 -3.203 1.00 0.00 H new ATOM 524 N SER A 34 -1.551 -7.173 -2.433 1.00 0.00 N ATOM 525 CA SER A 34 -2.131 -8.507 -2.540 1.00 0.00 C ATOM 526 C SER A 34 -2.763 -8.934 -1.219 1.00 0.00 C ATOM 527 O SER A 34 -2.253 -8.615 -0.144 1.00 0.00 O ATOM 528 CB SER A 34 -1.063 -9.519 -2.958 1.00 0.00 C ATOM 529 OG SER A 34 0.013 -8.880 -3.625 1.00 0.00 O ATOM 0 H SER A 34 -1.131 -6.968 -1.526 1.00 0.00 H new ATOM 0 HA SER A 34 -2.910 -8.476 -3.302 1.00 0.00 H new ATOM 0 HB2 SER A 34 -0.690 -10.043 -2.078 1.00 0.00 H new ATOM 0 HB3 SER A 34 -1.506 -10.270 -3.612 1.00 0.00 H new ATOM 0 HG SER A 34 0.371 -9.477 -4.315 1.00 0.00 H new ATOM 535 N THR A 35 -3.875 -9.656 -1.306 1.00 0.00 N ATOM 536 CA THR A 35 -4.577 -10.127 -0.117 1.00 0.00 C ATOM 537 C THR A 35 -4.091 -11.513 0.294 1.00 0.00 C ATOM 538 O THR A 35 -4.698 -12.169 1.141 1.00 0.00 O ATOM 539 CB THR A 35 -6.100 -10.173 -0.340 1.00 0.00 C ATOM 540 OG1 THR A 35 -6.467 -11.397 -0.988 1.00 0.00 O ATOM 541 CG2 THR A 35 -6.561 -8.991 -1.180 1.00 0.00 C ATOM 0 H THR A 35 -4.310 -9.928 -2.188 1.00 0.00 H new ATOM 0 HA THR A 35 -4.359 -9.416 0.680 1.00 0.00 H new ATOM 0 HB THR A 35 -6.587 -10.119 0.634 1.00 0.00 H new ATOM 0 HG1 THR A 35 -7.437 -11.417 -1.124 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.640 -9.046 -1.324 1.00 0.00 H new ATOM 0 HG22 THR A 35 -6.310 -8.062 -0.669 1.00 0.00 H new ATOM 0 HG23 THR A 35 -6.064 -9.018 -2.150 1.00 0.00 H new ATOM 549 N ARG A 36 -2.991 -11.952 -0.311 1.00 0.00 N ATOM 550 CA ARG A 36 -2.419 -13.259 -0.009 1.00 0.00 C ATOM 551 C ARG A 36 -1.370 -13.149 1.093 1.00 0.00 C ATOM 552 O ARG A 36 -0.944 -14.155 1.661 1.00 0.00 O ATOM 553 CB ARG A 36 -1.796 -13.869 -1.266 1.00 0.00 C ATOM 554 CG ARG A 36 -2.722 -13.860 -2.471 1.00 0.00 C ATOM 555 CD ARG A 36 -3.211 -15.259 -2.810 1.00 0.00 C ATOM 556 NE ARG A 36 -4.537 -15.526 -2.257 1.00 0.00 N ATOM 557 CZ ARG A 36 -5.668 -15.095 -2.808 1.00 0.00 C ATOM 558 NH1 ARG A 36 -5.635 -14.381 -3.926 1.00 0.00 N ATOM 559 NH2 ARG A 36 -6.833 -15.379 -2.243 1.00 0.00 N ATOM 0 H ARG A 36 -2.478 -11.420 -1.014 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.221 -13.909 0.341 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -0.887 -13.321 -1.513 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -1.501 -14.896 -1.053 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.576 -13.214 -2.269 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.199 -13.438 -3.330 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -3.239 -15.380 -3.893 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.503 -15.993 -2.425 1.00 0.00 H new ATOM 0 HE ARG A 36 -4.599 -16.074 -1.399 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.741 -14.162 -4.365 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -6.504 -14.052 -4.347 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.863 -15.929 -1.384 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -7.700 -15.048 -2.667 1.00 0.00 H new ATOM 573 N GLY A 37 -0.960 -11.919 1.388 1.00 0.00 N ATOM 574 CA GLY A 37 0.036 -11.694 2.420 1.00 0.00 C ATOM 575 C GLY A 37 1.079 -10.674 2.005 1.00 0.00 C ATOM 576 O GLY A 37 2.275 -10.878 2.218 1.00 0.00 O ATOM 0 H GLY A 37 -1.300 -11.073 0.930 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -0.458 -11.354 3.330 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.528 -12.637 2.658 1.00 0.00 H new ATOM 580 N ARG A 38 0.625 -9.575 1.411 1.00 0.00 N ATOM 581 CA ARG A 38 1.526 -8.518 0.963 1.00 0.00 C ATOM 582 C ARG A 38 0.945 -7.141 1.272 1.00 0.00 C ATOM 583 O ARG A 38 -0.181 -7.029 1.757 1.00 0.00 O ATOM 584 CB ARG A 38 1.793 -8.650 -0.537 1.00 0.00 C ATOM 585 CG ARG A 38 2.682 -9.829 -0.896 1.00 0.00 C ATOM 586 CD ARG A 38 2.768 -10.023 -2.401 1.00 0.00 C ATOM 587 NE ARG A 38 2.762 -11.435 -2.772 1.00 0.00 N ATOM 588 CZ ARG A 38 3.195 -11.892 -3.943 1.00 0.00 C ATOM 589 NH1 ARG A 38 3.666 -11.052 -4.855 1.00 0.00 N ATOM 590 NH2 ARG A 38 3.158 -13.192 -4.202 1.00 0.00 N ATOM 0 H ARG A 38 -0.362 -9.393 1.228 1.00 0.00 H new ATOM 0 HA ARG A 38 2.468 -8.623 1.502 1.00 0.00 H new ATOM 0 HB2 ARG A 38 0.842 -8.751 -1.059 1.00 0.00 H new ATOM 0 HB3 ARG A 38 2.258 -7.732 -0.897 1.00 0.00 H new ATOM 0 HG2 ARG A 38 3.681 -9.669 -0.491 1.00 0.00 H new ATOM 0 HG3 ARG A 38 2.291 -10.735 -0.433 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.929 -9.519 -2.880 1.00 0.00 H new ATOM 0 HD3 ARG A 38 3.678 -9.554 -2.776 1.00 0.00 H new ATOM 0 HE ARG A 38 2.405 -12.109 -2.095 1.00 0.00 H new ATOM 0 HH11 ARG A 38 3.697 -10.051 -4.659 1.00 0.00 H new ATOM 0 HH12 ARG A 38 3.997 -11.407 -5.752 1.00 0.00 H new ATOM 0 HH21 ARG A 38 2.797 -13.841 -3.503 1.00 0.00 H new ATOM 0 HH22 ARG A 38 3.490 -13.543 -5.100 1.00 0.00 H new ATOM 604 N LYS A 39 1.721 -6.096 0.989 1.00 0.00 N ATOM 605 CA LYS A 39 1.284 -4.723 1.238 1.00 0.00 C ATOM 606 C LYS A 39 1.936 -3.759 0.250 1.00 0.00 C ATOM 607 O LYS A 39 2.847 -4.133 -0.490 1.00 0.00 O ATOM 608 CB LYS A 39 1.621 -4.283 2.671 1.00 0.00 C ATOM 609 CG LYS A 39 1.876 -5.426 3.642 1.00 0.00 C ATOM 610 CD LYS A 39 3.320 -5.441 4.116 1.00 0.00 C ATOM 611 CE LYS A 39 3.478 -4.722 5.446 1.00 0.00 C ATOM 612 NZ LYS A 39 4.149 -5.577 6.463 1.00 0.00 N ATOM 0 H LYS A 39 2.655 -6.174 0.587 1.00 0.00 H new ATOM 0 HA LYS A 39 0.202 -4.699 1.106 1.00 0.00 H new ATOM 0 HB2 LYS A 39 2.504 -3.644 2.643 1.00 0.00 H new ATOM 0 HB3 LYS A 39 0.800 -3.676 3.053 1.00 0.00 H new ATOM 0 HG2 LYS A 39 1.211 -5.331 4.500 1.00 0.00 H new ATOM 0 HG3 LYS A 39 1.640 -6.374 3.159 1.00 0.00 H new ATOM 0 HD2 LYS A 39 3.660 -6.472 4.216 1.00 0.00 H new ATOM 0 HD3 LYS A 39 3.955 -4.967 3.367 1.00 0.00 H new ATOM 0 HE2 LYS A 39 4.057 -3.810 5.299 1.00 0.00 H new ATOM 0 HE3 LYS A 39 2.497 -4.421 5.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 3.682 -5.453 7.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 4.086 -6.574 6.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 5.149 -5.302 6.542 1.00 0.00 H new ATOM 626 N CYS A 40 1.458 -2.516 0.243 1.00 0.00 N ATOM 627 CA CYS A 40 1.988 -1.494 -0.654 1.00 0.00 C ATOM 628 C CYS A 40 2.831 -0.478 0.109 1.00 0.00 C ATOM 629 O CYS A 40 2.437 -0.015 1.177 1.00 0.00 O ATOM 630 CB CYS A 40 0.845 -0.779 -1.379 1.00 0.00 C ATOM 631 SG CYS A 40 0.428 -1.489 -3.004 1.00 0.00 S ATOM 0 H CYS A 40 0.704 -2.193 0.849 1.00 0.00 H new ATOM 0 HA CYS A 40 2.625 -1.989 -1.387 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.042 -0.803 -0.746 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.114 0.269 -1.512 1.00 0.00 H new ATOM 636 N CYS A 41 3.993 -0.139 -0.443 1.00 0.00 N ATOM 637 CA CYS A 41 4.889 0.817 0.194 1.00 0.00 C ATOM 638 C CYS A 41 5.020 2.098 -0.624 1.00 0.00 C ATOM 639 O CYS A 41 4.817 2.101 -1.839 1.00 0.00 O ATOM 640 CB CYS A 41 6.267 0.190 0.396 1.00 0.00 C ATOM 641 SG CYS A 41 6.209 -1.511 1.039 1.00 0.00 S ATOM 0 H CYS A 41 4.334 -0.512 -1.329 1.00 0.00 H new ATOM 0 HA CYS A 41 4.460 1.078 1.161 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.800 0.192 -0.555 1.00 0.00 H new ATOM 0 HB3 CYS A 41 6.841 0.810 1.085 1.00 0.00 H new ATOM 646 N ARG A 42 5.372 3.182 0.059 1.00 0.00 N ATOM 647 CA ARG A 42 5.549 4.481 -0.577 1.00 0.00 C ATOM 648 C ARG A 42 6.863 5.105 -0.122 1.00 0.00 C ATOM 649 O ARG A 42 6.979 5.576 1.012 1.00 0.00 O ATOM 650 CB ARG A 42 4.371 5.402 -0.242 1.00 0.00 C ATOM 651 CG ARG A 42 4.637 6.873 -0.522 1.00 0.00 C ATOM 652 CD ARG A 42 4.856 7.128 -2.004 1.00 0.00 C ATOM 653 NE ARG A 42 3.597 7.222 -2.737 1.00 0.00 N ATOM 654 CZ ARG A 42 3.493 7.738 -3.958 1.00 0.00 C ATOM 655 NH1 ARG A 42 4.571 8.198 -4.580 1.00 0.00 N ATOM 656 NH2 ARG A 42 2.313 7.793 -4.559 1.00 0.00 N ATOM 0 H ARG A 42 5.542 3.185 1.065 1.00 0.00 H new ATOM 0 HA ARG A 42 5.581 4.346 -1.658 1.00 0.00 H new ATOM 0 HB2 ARG A 42 3.500 5.085 -0.816 1.00 0.00 H new ATOM 0 HB3 ARG A 42 4.118 5.283 0.812 1.00 0.00 H new ATOM 0 HG2 ARG A 42 3.795 7.469 -0.170 1.00 0.00 H new ATOM 0 HG3 ARG A 42 5.514 7.198 0.038 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.420 8.052 -2.133 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.461 6.324 -2.424 1.00 0.00 H new ATOM 0 HE ARG A 42 2.751 6.873 -2.288 1.00 0.00 H new ATOM 0 HH11 ARG A 42 5.481 8.156 -4.122 1.00 0.00 H new ATOM 0 HH12 ARG A 42 4.490 8.594 -5.517 1.00 0.00 H new ATOM 0 HH21 ARG A 42 1.482 7.439 -4.085 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.236 8.189 -5.496 1.00 0.00 H new ATOM 670 N ARG A 43 7.857 5.078 -1.006 1.00 0.00 N ATOM 671 CA ARG A 43 9.179 5.616 -0.700 1.00 0.00 C ATOM 672 C ARG A 43 9.108 7.079 -0.282 1.00 0.00 C ATOM 673 O ARG A 43 8.317 7.854 -0.819 1.00 0.00 O ATOM 674 CB ARG A 43 10.104 5.466 -1.909 1.00 0.00 C ATOM 675 CG ARG A 43 11.555 5.210 -1.536 1.00 0.00 C ATOM 676 CD ARG A 43 12.505 5.788 -2.572 1.00 0.00 C ATOM 677 NE ARG A 43 12.532 7.248 -2.537 1.00 0.00 N ATOM 678 CZ ARG A 43 12.544 8.012 -3.625 1.00 0.00 C ATOM 679 NH1 ARG A 43 12.527 7.458 -4.830 1.00 0.00 N ATOM 680 NH2 ARG A 43 12.571 9.333 -3.508 1.00 0.00 N ATOM 0 H ARG A 43 7.771 4.687 -1.944 1.00 0.00 H new ATOM 0 HA ARG A 43 9.580 5.046 0.138 1.00 0.00 H new ATOM 0 HB2 ARG A 43 9.747 4.644 -2.530 1.00 0.00 H new ATOM 0 HB3 ARG A 43 10.047 6.371 -2.514 1.00 0.00 H new ATOM 0 HG2 ARG A 43 11.765 5.651 -0.562 1.00 0.00 H new ATOM 0 HG3 ARG A 43 11.724 4.137 -1.443 1.00 0.00 H new ATOM 0 HD2 ARG A 43 13.510 5.403 -2.397 1.00 0.00 H new ATOM 0 HD3 ARG A 43 12.204 5.455 -3.565 1.00 0.00 H new ATOM 0 HE ARG A 43 12.542 7.707 -1.626 1.00 0.00 H new ATOM 0 HH11 ARG A 43 12.505 6.443 -4.924 1.00 0.00 H new ATOM 0 HH12 ARG A 43 12.536 8.047 -5.662 1.00 0.00 H new ATOM 0 HH21 ARG A 43 12.583 9.763 -2.583 1.00 0.00 H new ATOM 0 HH22 ARG A 43 12.580 9.919 -4.343 1.00 0.00 H new ATOM 694 N LYS A 44 9.949 7.446 0.680 1.00 0.00 N ATOM 695 CA LYS A 44 9.994 8.816 1.177 1.00 0.00 C ATOM 696 C LYS A 44 11.190 9.562 0.605 1.00 0.00 C ATOM 697 O LYS A 44 12.059 8.972 -0.038 1.00 0.00 O ATOM 698 CB LYS A 44 10.058 8.827 2.703 1.00 0.00 C ATOM 699 CG LYS A 44 8.826 8.239 3.366 1.00 0.00 C ATOM 700 CD LYS A 44 9.186 7.045 4.231 1.00 0.00 C ATOM 701 CE LYS A 44 8.008 6.598 5.080 1.00 0.00 C ATOM 702 NZ LYS A 44 7.888 7.399 6.329 1.00 0.00 N ATOM 0 H LYS A 44 10.609 6.813 1.131 1.00 0.00 H new ATOM 0 HA LYS A 44 9.083 9.321 0.855 1.00 0.00 H new ATOM 0 HB2 LYS A 44 10.936 8.268 3.026 1.00 0.00 H new ATOM 0 HB3 LYS A 44 10.190 9.853 3.046 1.00 0.00 H new ATOM 0 HG2 LYS A 44 8.340 9.000 3.976 1.00 0.00 H new ATOM 0 HG3 LYS A 44 8.109 7.936 2.603 1.00 0.00 H new ATOM 0 HD2 LYS A 44 9.513 6.221 3.597 1.00 0.00 H new ATOM 0 HD3 LYS A 44 10.025 7.302 4.877 1.00 0.00 H new ATOM 0 HE2 LYS A 44 7.089 6.688 4.501 1.00 0.00 H new ATOM 0 HE3 LYS A 44 8.123 5.544 5.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 7.073 7.063 6.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 8.755 7.293 6.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 7.753 8.401 6.087 1.00 0.00 H new ATOM 716 N LYS A 45 11.225 10.865 0.847 1.00 0.00 N ATOM 717 CA LYS A 45 12.312 11.707 0.360 1.00 0.00 C ATOM 718 C LYS A 45 12.904 12.540 1.492 1.00 0.00 C ATOM 719 O LYS A 45 12.209 12.729 2.513 1.00 0.00 O ATOM 720 CB LYS A 45 11.814 12.622 -0.761 1.00 0.00 C ATOM 721 CG LYS A 45 10.847 13.698 -0.290 1.00 0.00 C ATOM 722 CD LYS A 45 9.417 13.378 -0.694 1.00 0.00 C ATOM 723 CE LYS A 45 8.422 13.861 0.349 1.00 0.00 C ATOM 724 NZ LYS A 45 7.683 15.071 -0.106 1.00 0.00 N ATOM 725 OXT LYS A 45 14.059 12.994 1.349 1.00 0.00 O ATOM 0 H LYS A 45 10.512 11.364 1.379 1.00 0.00 H new ATOM 0 HA LYS A 45 13.094 11.058 -0.034 1.00 0.00 H new ATOM 0 HB2 LYS A 45 12.671 13.099 -1.236 1.00 0.00 H new ATOM 0 HB3 LYS A 45 11.325 12.015 -1.523 1.00 0.00 H new ATOM 0 HG2 LYS A 45 10.907 13.793 0.794 1.00 0.00 H new ATOM 0 HG3 LYS A 45 11.138 14.660 -0.711 1.00 0.00 H new ATOM 0 HD2 LYS A 45 9.196 13.845 -1.653 1.00 0.00 H new ATOM 0 HD3 LYS A 45 9.309 12.302 -0.831 1.00 0.00 H new ATOM 0 HE2 LYS A 45 7.712 13.064 0.570 1.00 0.00 H new ATOM 0 HE3 LYS A 45 8.949 14.085 1.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 7.015 15.368 0.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 8.358 15.840 -0.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 7.160 14.851 -0.977 1.00 0.00 H new TER 739 LYS A 45