USER MOD reduce.3.24.130724 H: found=0, std=0, add=488, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 490 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 59 SER OG : rot 38:sc= 1.43 USER MOD Set 1.2: A 61 LYS NZ :NH3+ -177:sc= -2.12! (180deg=-2.1!) USER MOD Set 2.1: A 41 THR OG1 : rot -103:sc= 1.54 USER MOD Set 2.2: A 42 LYS NZ :NH3+ 167:sc= 1.87 (180deg=0.458) USER MOD Set 3.1: A 7 ASN : amide:sc= -3.01 K(o=-4.8,f=-12!) USER MOD Set 3.2: A 10 THR OG1 : rot -175:sc= -2.92! USER MOD Set 3.3: A 14 TYR OH : rot 5:sc= 1.11 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -1.05 USER MOD Single : A 20 SER OG : rot 180:sc=-0.00883 USER MOD Single : A 23 MET CE :methyl -146:sc= -0.125 (180deg=-1.01) USER MOD Single : A 26 THR OG1 : rot 180:sc= -0.249 USER MOD Single : A 33 GLN :FLIP amide:sc= -1.06 F(o=-3!,f=-1.1) USER MOD Single : A 36 CYS SG : rot -15:sc= -4.72! USER MOD Single : A 40 LYS NZ :NH3+ -170:sc= -0.0699 (180deg=-0.241) USER MOD Single : A 43 HIS : no HD1:sc= -6.4! C(o=-6.4!,f=-12!) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 TYR OH : rot 180:sc= -0.0205 USER MOD Single : A 66 LYS NZ :NH3+ -152:sc= -0.119 (180deg=-0.574) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.0426 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 -11.445 2.799 -5.196 1.00 0.00 N ATOM 2 CA ASP A 2 -11.140 1.443 -5.595 1.00 0.00 C ATOM 3 C ASP A 2 -9.679 1.312 -6.048 1.00 0.00 C ATOM 4 O ASP A 2 -9.359 1.439 -7.233 1.00 0.00 O ATOM 5 CB ASP A 2 -12.106 0.966 -6.682 1.00 0.00 C ATOM 6 CG ASP A 2 -13.533 0.795 -6.190 1.00 0.00 C ATOM 7 OD1 ASP A 2 -13.881 -0.309 -5.723 1.00 0.00 O ATOM 8 OD2 ASP A 2 -14.325 1.757 -6.288 1.00 0.00 O ATOM 0 HA ASP A 2 -11.271 0.799 -4.726 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -12.097 1.681 -7.505 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -11.751 0.016 -7.081 1.00 0.00 H new ATOM 13 N LEU A 3 -8.803 1.048 -5.080 1.00 0.00 N ATOM 14 CA LEU A 3 -7.365 0.917 -5.327 1.00 0.00 C ATOM 15 C LEU A 3 -6.954 -0.548 -5.406 1.00 0.00 C ATOM 16 O LEU A 3 -7.642 -1.422 -4.874 1.00 0.00 O ATOM 17 CB LEU A 3 -6.528 1.597 -4.249 1.00 0.00 C ATOM 18 CG LEU A 3 -6.203 0.735 -3.028 1.00 0.00 C ATOM 19 CD1 LEU A 3 -4.972 1.257 -2.320 1.00 0.00 C ATOM 20 CD2 LEU A 3 -7.376 0.705 -2.081 1.00 0.00 C ATOM 0 H LEU A 3 -9.068 0.919 -4.103 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.176 1.410 -6.281 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.592 1.930 -4.697 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -7.056 2.489 -3.912 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.001 -0.281 -3.368 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.757 0.631 -1.454 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.123 1.236 -3.003 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.148 2.281 -1.992 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.130 0.088 -1.217 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -7.603 1.719 -1.750 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -8.244 0.287 -2.590 1.00 0.00 H new ATOM 32 N THR A 4 -5.837 -0.812 -6.075 1.00 0.00 N ATOM 33 CA THR A 4 -5.414 -2.170 -6.329 1.00 0.00 C ATOM 34 C THR A 4 -4.267 -2.532 -5.423 1.00 0.00 C ATOM 35 O THR A 4 -3.201 -1.942 -5.515 1.00 0.00 O ATOM 36 CB THR A 4 -4.893 -2.329 -7.756 1.00 0.00 C ATOM 37 OG1 THR A 4 -5.789 -1.717 -8.695 1.00 0.00 O ATOM 38 CG2 THR A 4 -4.717 -3.803 -8.091 1.00 0.00 C ATOM 0 H THR A 4 -5.212 -0.097 -6.449 1.00 0.00 H new ATOM 0 HA THR A 4 -6.282 -2.808 -6.161 1.00 0.00 H new ATOM 0 HB THR A 4 -3.926 -1.831 -7.824 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.437 -1.828 -9.603 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.345 -3.902 -9.111 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.003 -4.251 -7.399 1.00 0.00 H new ATOM 0 HG23 THR A 4 -5.676 -4.313 -8.003 1.00 0.00 H new ATOM 46 N ILE A 5 -4.431 -3.485 -4.551 1.00 0.00 N ATOM 47 CA ILE A 5 -3.274 -3.943 -3.823 1.00 0.00 C ATOM 48 C ILE A 5 -2.726 -5.221 -4.428 1.00 0.00 C ATOM 49 O ILE A 5 -3.476 -6.066 -4.910 1.00 0.00 O ATOM 50 CB ILE A 5 -3.540 -4.132 -2.331 1.00 0.00 C ATOM 51 CG1 ILE A 5 -3.962 -2.808 -1.735 1.00 0.00 C ATOM 52 CG2 ILE A 5 -2.296 -4.643 -1.632 1.00 0.00 C ATOM 53 CD1 ILE A 5 -5.432 -2.515 -1.882 1.00 0.00 C ATOM 0 H ILE A 5 -5.313 -3.946 -4.329 1.00 0.00 H new ATOM 0 HA ILE A 5 -2.526 -3.155 -3.912 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.334 -4.867 -2.196 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -3.703 -2.798 -0.676 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -3.393 -2.009 -2.210 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -2.503 -4.772 -0.570 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -2.003 -5.600 -2.064 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -1.486 -3.925 -1.759 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.657 -1.549 -1.430 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -5.694 -2.491 -2.940 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.010 -3.293 -1.382 1.00 0.00 H new ATOM 65 N SER A 6 -1.415 -5.351 -4.422 1.00 0.00 N ATOM 66 CA SER A 6 -0.771 -6.477 -4.991 1.00 0.00 C ATOM 67 C SER A 6 0.312 -6.930 -4.102 1.00 0.00 C ATOM 68 O SER A 6 1.230 -6.195 -3.792 1.00 0.00 O ATOM 69 CB SER A 6 -0.188 -6.086 -6.317 1.00 0.00 C ATOM 70 OG SER A 6 -1.112 -6.239 -7.373 1.00 0.00 O ATOM 0 H SER A 6 -0.779 -4.665 -4.016 1.00 0.00 H new ATOM 0 HA SER A 6 -1.493 -7.283 -5.122 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.143 -5.048 -6.274 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.694 -6.694 -6.518 1.00 0.00 H new ATOM 0 HG SER A 6 -0.692 -5.972 -8.217 1.00 0.00 H new ATOM 76 N ASN A 7 0.196 -8.147 -3.705 1.00 0.00 N ATOM 77 CA ASN A 7 1.191 -8.751 -2.900 1.00 0.00 C ATOM 78 C ASN A 7 2.254 -9.290 -3.813 1.00 0.00 C ATOM 79 O ASN A 7 2.097 -10.358 -4.380 1.00 0.00 O ATOM 80 CB ASN A 7 0.571 -9.865 -2.117 1.00 0.00 C ATOM 81 CG ASN A 7 1.497 -10.389 -1.046 1.00 0.00 C ATOM 82 OD1 ASN A 7 2.722 -10.358 -1.184 1.00 0.00 O ATOM 83 ND2 ASN A 7 0.919 -10.866 0.031 1.00 0.00 N ATOM 0 H ASN A 7 -0.594 -8.751 -3.931 1.00 0.00 H new ATOM 0 HA ASN A 7 1.626 -8.032 -2.206 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -0.353 -9.514 -1.657 1.00 0.00 H new ATOM 0 HB3 ASN A 7 0.302 -10.677 -2.793 1.00 0.00 H new ATOM 0 HD21 ASN A 7 1.487 -11.230 0.796 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -0.098 -10.872 0.103 1.00 0.00 H new ATOM 90 N GLU A 8 3.323 -8.552 -3.965 1.00 0.00 N ATOM 91 CA GLU A 8 4.329 -8.905 -4.988 1.00 0.00 C ATOM 92 C GLU A 8 5.094 -10.176 -4.634 1.00 0.00 C ATOM 93 O GLU A 8 5.860 -10.707 -5.442 1.00 0.00 O ATOM 94 CB GLU A 8 5.304 -7.770 -5.275 1.00 0.00 C ATOM 95 CG GLU A 8 4.838 -6.867 -6.396 1.00 0.00 C ATOM 96 CD GLU A 8 5.906 -5.892 -6.839 1.00 0.00 C ATOM 97 OE1 GLU A 8 6.836 -6.313 -7.561 1.00 0.00 O ATOM 98 OE2 GLU A 8 5.819 -4.704 -6.483 1.00 0.00 O ATOM 0 H GLU A 8 3.536 -7.718 -3.418 1.00 0.00 H new ATOM 0 HA GLU A 8 3.759 -9.091 -5.898 1.00 0.00 H new ATOM 0 HB2 GLU A 8 5.441 -7.178 -4.370 1.00 0.00 H new ATOM 0 HB3 GLU A 8 6.277 -8.189 -5.532 1.00 0.00 H new ATOM 0 HG2 GLU A 8 4.533 -7.477 -7.246 1.00 0.00 H new ATOM 0 HG3 GLU A 8 3.958 -6.313 -6.069 1.00 0.00 H new ATOM 105 N LEU A 9 4.878 -10.663 -3.431 1.00 0.00 N ATOM 106 CA LEU A 9 5.529 -11.866 -2.959 1.00 0.00 C ATOM 107 C LEU A 9 4.762 -13.100 -3.390 1.00 0.00 C ATOM 108 O LEU A 9 5.338 -14.070 -3.883 1.00 0.00 O ATOM 109 CB LEU A 9 5.599 -11.819 -1.450 1.00 0.00 C ATOM 110 CG LEU A 9 6.593 -10.828 -0.878 1.00 0.00 C ATOM 111 CD1 LEU A 9 6.567 -10.916 0.626 1.00 0.00 C ATOM 112 CD2 LEU A 9 7.992 -11.086 -1.418 1.00 0.00 C ATOM 0 H LEU A 9 4.247 -10.236 -2.753 1.00 0.00 H new ATOM 0 HA LEU A 9 6.530 -11.919 -3.386 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.608 -11.579 -1.064 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.851 -12.814 -1.083 1.00 0.00 H new ATOM 0 HG LEU A 9 6.311 -9.820 -1.182 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.280 -10.206 1.044 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.566 -10.681 0.987 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.836 -11.926 0.936 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.686 -10.361 -0.992 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.307 -12.093 -1.146 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.987 -10.988 -2.504 1.00 0.00 H new ATOM 124 N THR A 10 3.460 -13.044 -3.208 1.00 0.00 N ATOM 125 CA THR A 10 2.583 -14.147 -3.536 1.00 0.00 C ATOM 126 C THR A 10 2.034 -13.983 -4.923 1.00 0.00 C ATOM 127 O THR A 10 1.698 -14.943 -5.619 1.00 0.00 O ATOM 128 CB THR A 10 1.423 -14.184 -2.546 1.00 0.00 C ATOM 129 OG1 THR A 10 1.212 -12.880 -2.037 1.00 0.00 O ATOM 130 CG2 THR A 10 1.708 -15.136 -1.409 1.00 0.00 C ATOM 0 H THR A 10 2.979 -12.229 -2.827 1.00 0.00 H new ATOM 0 HA THR A 10 3.152 -15.075 -3.483 1.00 0.00 H new ATOM 0 HB THR A 10 0.530 -14.535 -3.063 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.521 -12.908 -1.342 1.00 0.00 H new ATOM 0 HG21 THR A 10 0.864 -15.142 -0.719 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.860 -16.140 -1.805 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.606 -14.814 -0.881 1.00 0.00 H new ATOM 138 N GLY A 11 1.950 -12.740 -5.296 1.00 0.00 N ATOM 139 CA GLY A 11 1.429 -12.376 -6.589 1.00 0.00 C ATOM 140 C GLY A 11 -0.064 -12.236 -6.530 1.00 0.00 C ATOM 141 O GLY A 11 -0.748 -12.245 -7.554 1.00 0.00 O ATOM 0 H GLY A 11 2.238 -11.950 -4.719 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.876 -11.438 -6.917 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.701 -13.133 -7.324 1.00 0.00 H new ATOM 145 N GLU A 12 -0.567 -12.107 -5.308 1.00 0.00 N ATOM 146 CA GLU A 12 -1.964 -11.983 -5.082 1.00 0.00 C ATOM 147 C GLU A 12 -2.381 -10.604 -5.416 1.00 0.00 C ATOM 148 O GLU A 12 -1.630 -9.637 -5.276 1.00 0.00 O ATOM 149 CB GLU A 12 -2.351 -12.253 -3.643 1.00 0.00 C ATOM 150 CG GLU A 12 -1.707 -13.492 -3.057 1.00 0.00 C ATOM 151 CD GLU A 12 -2.289 -13.867 -1.716 1.00 0.00 C ATOM 152 OE1 GLU A 12 -1.812 -13.351 -0.691 1.00 0.00 O ATOM 153 OE2 GLU A 12 -3.233 -14.683 -1.686 1.00 0.00 O ATOM 0 H GLU A 12 -0.001 -12.088 -4.460 1.00 0.00 H new ATOM 0 HA GLU A 12 -2.459 -12.724 -5.710 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -2.077 -11.391 -3.035 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -3.434 -12.355 -3.581 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -1.832 -14.325 -3.749 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -0.635 -13.325 -2.950 1.00 0.00 H new ATOM 160 N ILE A 13 -3.592 -10.537 -5.791 1.00 0.00 N ATOM 161 CA ILE A 13 -4.176 -9.320 -6.276 1.00 0.00 C ATOM 162 C ILE A 13 -5.457 -9.047 -5.539 1.00 0.00 C ATOM 163 O ILE A 13 -6.469 -9.732 -5.702 1.00 0.00 O ATOM 164 CB ILE A 13 -4.421 -9.329 -7.796 1.00 0.00 C ATOM 165 CG1 ILE A 13 -3.153 -9.769 -8.525 1.00 0.00 C ATOM 166 CG2 ILE A 13 -4.818 -7.936 -8.242 1.00 0.00 C ATOM 167 CD1 ILE A 13 -1.968 -8.898 -8.209 1.00 0.00 C ATOM 0 H ILE A 13 -4.233 -11.330 -5.777 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.459 -8.521 -6.088 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.221 -10.030 -8.033 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -2.923 -10.800 -8.255 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.333 -9.754 -9.600 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.993 -7.935 -9.318 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -5.729 -7.634 -7.726 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.017 -7.236 -8.004 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.096 -9.258 -8.755 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.182 -7.871 -8.504 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.766 -8.933 -7.138 1.00 0.00 H new ATOM 179 N TYR A 14 -5.374 -8.045 -4.721 1.00 0.00 N ATOM 180 CA TYR A 14 -6.433 -7.680 -3.813 1.00 0.00 C ATOM 181 C TYR A 14 -7.280 -6.618 -4.449 1.00 0.00 C ATOM 182 O TYR A 14 -6.784 -5.799 -5.238 1.00 0.00 O ATOM 183 CB TYR A 14 -5.777 -7.199 -2.551 1.00 0.00 C ATOM 184 CG TYR A 14 -4.876 -8.184 -2.033 1.00 0.00 C ATOM 185 CD1 TYR A 14 -5.201 -9.525 -1.871 1.00 0.00 C ATOM 186 CD2 TYR A 14 -3.684 -7.757 -1.725 1.00 0.00 C ATOM 187 CE1 TYR A 14 -4.263 -10.398 -1.375 1.00 0.00 C ATOM 188 CE2 TYR A 14 -2.780 -8.557 -1.260 1.00 0.00 C ATOM 189 CZ TYR A 14 -3.024 -9.897 -1.064 1.00 0.00 C ATOM 190 OH TYR A 14 -2.040 -10.714 -0.553 1.00 0.00 O ATOM 0 H TYR A 14 -4.554 -7.441 -4.659 1.00 0.00 H new ATOM 0 HA TYR A 14 -7.089 -8.519 -3.582 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.236 -6.274 -2.748 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.539 -6.970 -1.806 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -6.187 -9.880 -2.134 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -3.446 -6.712 -1.861 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -4.493 -11.444 -1.235 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.805 -8.161 -1.018 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.357 -11.641 -0.543 1.00 0.00 H new ATOM 200 N GLY A 15 -8.520 -6.557 -4.026 1.00 0.00 N ATOM 201 CA GLY A 15 -9.522 -5.958 -4.849 1.00 0.00 C ATOM 202 C GLY A 15 -9.727 -4.514 -4.547 1.00 0.00 C ATOM 203 O GLY A 15 -9.265 -4.013 -3.520 1.00 0.00 O ATOM 0 H GLY A 15 -8.848 -6.912 -3.128 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.240 -6.069 -5.896 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -10.463 -6.490 -4.714 1.00 0.00 H new ATOM 207 N PRO A 16 -10.424 -3.827 -5.438 1.00 0.00 N ATOM 208 CA PRO A 16 -10.553 -2.382 -5.404 1.00 0.00 C ATOM 209 C PRO A 16 -11.235 -1.915 -4.132 1.00 0.00 C ATOM 210 O PRO A 16 -12.393 -2.227 -3.852 1.00 0.00 O ATOM 211 CB PRO A 16 -11.398 -2.088 -6.638 1.00 0.00 C ATOM 212 CG PRO A 16 -12.198 -3.311 -6.769 1.00 0.00 C ATOM 213 CD PRO A 16 -11.212 -4.405 -6.536 1.00 0.00 C ATOM 0 HA PRO A 16 -9.594 -1.863 -5.410 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -12.023 -1.206 -6.502 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.782 -1.909 -7.519 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -13.008 -3.340 -6.040 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -12.655 -3.387 -7.756 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.692 -5.342 -6.253 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -10.605 -4.611 -7.418 1.00 0.00 H new ATOM 221 N ILE A 17 -10.468 -1.206 -3.355 1.00 0.00 N ATOM 222 CA ILE A 17 -10.939 -0.636 -2.118 1.00 0.00 C ATOM 223 C ILE A 17 -11.203 0.852 -2.241 1.00 0.00 C ATOM 224 O ILE A 17 -10.405 1.596 -2.807 1.00 0.00 O ATOM 225 CB ILE A 17 -9.936 -0.883 -0.999 1.00 0.00 C ATOM 226 CG1 ILE A 17 -10.039 -2.343 -0.602 1.00 0.00 C ATOM 227 CG2 ILE A 17 -10.178 0.072 0.166 1.00 0.00 C ATOM 228 CD1 ILE A 17 -9.207 -2.721 0.602 1.00 0.00 C ATOM 0 H ILE A 17 -9.490 -1.003 -3.560 1.00 0.00 H new ATOM 0 HA ILE A 17 -11.882 -1.128 -1.880 1.00 0.00 H new ATOM 0 HB ILE A 17 -8.918 -0.682 -1.333 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -11.083 -2.578 -0.396 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -9.734 -2.960 -1.448 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -9.450 -0.123 0.953 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -10.073 1.101 -0.179 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -11.184 -0.079 0.557 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -9.339 -3.781 0.817 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -8.156 -2.521 0.395 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -9.526 -2.134 1.463 1.00 0.00 H new ATOM 240 N GLU A 18 -12.315 1.275 -1.677 1.00 0.00 N ATOM 241 CA GLU A 18 -12.675 2.678 -1.654 1.00 0.00 C ATOM 242 C GLU A 18 -11.788 3.423 -0.671 1.00 0.00 C ATOM 243 O GLU A 18 -11.880 3.218 0.540 1.00 0.00 O ATOM 244 CB GLU A 18 -14.144 2.866 -1.262 1.00 0.00 C ATOM 245 CG GLU A 18 -14.564 4.324 -1.161 1.00 0.00 C ATOM 246 CD GLU A 18 -15.990 4.493 -0.675 1.00 0.00 C ATOM 247 OE1 GLU A 18 -16.226 4.359 0.543 1.00 0.00 O ATOM 248 OE2 GLU A 18 -16.879 4.767 -1.506 1.00 0.00 O ATOM 0 H GLU A 18 -12.991 0.661 -1.224 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.532 3.080 -2.657 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -14.775 2.365 -1.996 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -14.321 2.378 -0.304 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -13.889 4.845 -0.482 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -14.460 4.796 -2.138 1.00 0.00 H new ATOM 255 N VAL A 19 -10.930 4.277 -1.190 1.00 0.00 N ATOM 256 CA VAL A 19 -10.096 5.100 -0.333 1.00 0.00 C ATOM 257 C VAL A 19 -10.621 6.518 -0.269 1.00 0.00 C ATOM 258 O VAL A 19 -11.028 7.097 -1.273 1.00 0.00 O ATOM 259 CB VAL A 19 -8.636 5.149 -0.816 1.00 0.00 C ATOM 260 CG1 VAL A 19 -8.034 3.768 -0.837 1.00 0.00 C ATOM 261 CG2 VAL A 19 -8.524 5.797 -2.187 1.00 0.00 C ATOM 0 H VAL A 19 -10.791 4.420 -2.190 1.00 0.00 H new ATOM 0 HA VAL A 19 -10.128 4.640 0.655 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.077 5.763 -0.109 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -7.002 3.826 -1.182 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.058 3.345 0.167 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -8.606 3.132 -1.512 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -7.479 5.815 -2.497 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -9.107 5.225 -2.909 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -8.906 6.817 -2.140 1.00 0.00 H new ATOM 271 N SER A 20 -10.678 7.049 0.930 1.00 0.00 N ATOM 272 CA SER A 20 -11.104 8.403 1.127 1.00 0.00 C ATOM 273 C SER A 20 -10.012 9.191 1.822 1.00 0.00 C ATOM 274 O SER A 20 -9.081 8.622 2.395 1.00 0.00 O ATOM 275 CB SER A 20 -12.389 8.420 1.957 1.00 0.00 C ATOM 276 OG SER A 20 -12.968 9.715 1.996 1.00 0.00 O ATOM 0 H SER A 20 -10.431 6.554 1.787 1.00 0.00 H new ATOM 0 HA SER A 20 -11.303 8.866 0.161 1.00 0.00 H new ATOM 0 HB2 SER A 20 -13.104 7.713 1.536 1.00 0.00 H new ATOM 0 HB3 SER A 20 -12.172 8.087 2.972 1.00 0.00 H new ATOM 0 HG SER A 20 -13.788 9.691 2.532 1.00 0.00 H new ATOM 282 N GLU A 21 -10.157 10.492 1.781 1.00 0.00 N ATOM 283 CA GLU A 21 -9.217 11.410 2.389 1.00 0.00 C ATOM 284 C GLU A 21 -9.220 11.246 3.893 1.00 0.00 C ATOM 285 O GLU A 21 -8.195 11.369 4.565 1.00 0.00 O ATOM 286 CB GLU A 21 -9.647 12.797 2.053 1.00 0.00 C ATOM 287 CG GLU A 21 -10.061 12.953 0.607 1.00 0.00 C ATOM 288 CD GLU A 21 -10.004 14.384 0.116 1.00 0.00 C ATOM 289 OE1 GLU A 21 -8.989 15.065 0.359 1.00 0.00 O ATOM 290 OE2 GLU A 21 -10.958 14.819 -0.560 1.00 0.00 O ATOM 0 H GLU A 21 -10.941 10.953 1.319 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.213 11.209 2.016 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -10.480 13.079 2.696 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -8.831 13.487 2.268 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -9.414 12.337 -0.017 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -11.076 12.575 0.485 1.00 0.00 H new ATOM 297 N ASP A 22 -10.404 10.969 4.396 1.00 0.00 N ATOM 298 CA ASP A 22 -10.641 10.817 5.830 1.00 0.00 C ATOM 299 C ASP A 22 -9.962 9.569 6.386 1.00 0.00 C ATOM 300 O ASP A 22 -9.809 9.430 7.600 1.00 0.00 O ATOM 301 CB ASP A 22 -12.142 10.758 6.115 1.00 0.00 C ATOM 302 CG ASP A 22 -12.854 12.020 5.684 1.00 0.00 C ATOM 303 OD1 ASP A 22 -12.893 12.988 6.470 1.00 0.00 O ATOM 304 OD2 ASP A 22 -13.374 12.052 4.547 1.00 0.00 O ATOM 0 H ASP A 22 -11.239 10.841 3.825 1.00 0.00 H new ATOM 0 HA ASP A 22 -10.209 11.686 6.327 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -12.575 9.903 5.596 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -12.302 10.599 7.181 1.00 0.00 H new ATOM 309 N MET A 23 -9.538 8.669 5.511 1.00 0.00 N ATOM 310 CA MET A 23 -8.826 7.505 5.927 1.00 0.00 C ATOM 311 C MET A 23 -7.375 7.842 6.080 1.00 0.00 C ATOM 312 O MET A 23 -6.807 8.640 5.331 1.00 0.00 O ATOM 313 CB MET A 23 -9.024 6.370 4.924 1.00 0.00 C ATOM 314 CG MET A 23 -7.924 5.325 4.898 1.00 0.00 C ATOM 315 SD MET A 23 -8.161 4.110 3.587 1.00 0.00 S ATOM 316 CE MET A 23 -9.731 3.388 4.059 1.00 0.00 C ATOM 0 H MET A 23 -9.684 8.738 4.504 1.00 0.00 H new ATOM 0 HA MET A 23 -9.213 7.166 6.888 1.00 0.00 H new ATOM 0 HB2 MET A 23 -9.969 5.873 5.145 1.00 0.00 H new ATOM 0 HB3 MET A 23 -9.116 6.801 3.927 1.00 0.00 H new ATOM 0 HG2 MET A 23 -6.961 5.818 4.763 1.00 0.00 H new ATOM 0 HG3 MET A 23 -7.889 4.815 5.861 1.00 0.00 H new ATOM 0 HE1 MET A 23 -9.740 2.331 3.794 1.00 0.00 H new ATOM 0 HE2 MET A 23 -9.871 3.493 5.135 1.00 0.00 H new ATOM 0 HE3 MET A 23 -10.539 3.900 3.536 1.00 0.00 H new ATOM 326 N ALA A 24 -6.789 7.224 7.051 1.00 0.00 N ATOM 327 CA ALA A 24 -5.407 7.419 7.338 1.00 0.00 C ATOM 328 C ALA A 24 -4.674 6.280 6.690 1.00 0.00 C ATOM 329 O ALA A 24 -5.190 5.164 6.623 1.00 0.00 O ATOM 330 CB ALA A 24 -5.170 7.466 8.838 1.00 0.00 C ATOM 0 H ALA A 24 -7.259 6.565 7.672 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.048 8.371 6.948 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -4.108 7.616 9.034 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.738 8.289 9.271 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -5.493 6.527 9.287 1.00 0.00 H new ATOM 336 N LEU A 25 -3.496 6.561 6.178 1.00 0.00 N ATOM 337 CA LEU A 25 -2.741 5.569 5.466 1.00 0.00 C ATOM 338 C LEU A 25 -2.455 4.411 6.394 1.00 0.00 C ATOM 339 O LEU A 25 -2.219 3.296 5.959 1.00 0.00 O ATOM 340 CB LEU A 25 -1.466 6.177 4.895 1.00 0.00 C ATOM 341 CG LEU A 25 -0.478 6.713 5.926 1.00 0.00 C ATOM 342 CD1 LEU A 25 0.869 6.955 5.297 1.00 0.00 C ATOM 343 CD2 LEU A 25 -0.961 7.977 6.619 1.00 0.00 C ATOM 0 H LEU A 25 -3.044 7.473 6.245 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.317 5.196 4.619 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.962 5.422 4.292 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.741 6.990 4.223 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.392 5.943 6.693 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.559 7.337 6.050 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.255 6.019 4.893 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.769 7.684 4.493 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.212 8.306 7.340 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.120 8.760 5.878 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.898 7.773 7.137 1.00 0.00 H new ATOM 355 N THR A 26 -2.510 4.702 7.685 1.00 0.00 N ATOM 356 CA THR A 26 -2.471 3.703 8.711 1.00 0.00 C ATOM 357 C THR A 26 -3.608 2.687 8.593 1.00 0.00 C ATOM 358 O THR A 26 -3.368 1.498 8.667 1.00 0.00 O ATOM 359 CB THR A 26 -2.583 4.372 10.068 1.00 0.00 C ATOM 360 OG1 THR A 26 -2.910 5.758 9.888 1.00 0.00 O ATOM 361 CG2 THR A 26 -1.293 4.243 10.848 1.00 0.00 C ATOM 0 H THR A 26 -2.584 5.655 8.041 1.00 0.00 H new ATOM 0 HA THR A 26 -1.526 3.172 8.598 1.00 0.00 H new ATOM 0 HB THR A 26 -3.370 3.877 10.636 1.00 0.00 H new ATOM 0 HG1 THR A 26 -2.985 6.193 10.763 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.403 4.732 11.816 1.00 0.00 H new ATOM 0 HG22 THR A 26 -1.062 3.188 10.998 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.483 4.716 10.293 1.00 0.00 H new ATOM 369 N ASP A 27 -4.846 3.173 8.438 1.00 0.00 N ATOM 370 CA ASP A 27 -6.006 2.301 8.320 1.00 0.00 C ATOM 371 C ASP A 27 -5.872 1.454 7.074 1.00 0.00 C ATOM 372 O ASP A 27 -6.390 0.343 6.990 1.00 0.00 O ATOM 373 CB ASP A 27 -7.294 3.126 8.265 1.00 0.00 C ATOM 374 CG ASP A 27 -8.537 2.257 8.267 1.00 0.00 C ATOM 375 OD1 ASP A 27 -8.849 1.663 9.323 1.00 0.00 O ATOM 376 OD2 ASP A 27 -9.209 2.165 7.221 1.00 0.00 O ATOM 0 H ASP A 27 -5.063 4.169 8.392 1.00 0.00 H new ATOM 0 HA ASP A 27 -6.055 1.652 9.194 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.326 3.803 9.119 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -7.288 3.745 7.368 1.00 0.00 H new ATOM 381 N LEU A 28 -5.129 1.982 6.120 1.00 0.00 N ATOM 382 CA LEU A 28 -4.891 1.311 4.880 1.00 0.00 C ATOM 383 C LEU A 28 -3.876 0.190 5.094 1.00 0.00 C ATOM 384 O LEU A 28 -4.136 -0.972 4.791 1.00 0.00 O ATOM 385 CB LEU A 28 -4.377 2.354 3.909 1.00 0.00 C ATOM 386 CG LEU A 28 -4.537 2.028 2.433 1.00 0.00 C ATOM 387 CD1 LEU A 28 -5.208 0.679 2.215 1.00 0.00 C ATOM 388 CD2 LEU A 28 -5.332 3.120 1.769 1.00 0.00 C ATOM 0 H LEU A 28 -4.677 2.893 6.195 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.797 0.853 4.484 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.891 3.294 4.111 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.319 2.520 4.111 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.544 1.966 1.988 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.302 0.488 1.146 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.605 -0.105 2.673 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.198 0.687 2.670 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.450 2.892 0.710 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.314 3.191 2.237 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.808 4.070 1.879 1.00 0.00 H new ATOM 400 N ILE A 29 -2.729 0.566 5.646 1.00 0.00 N ATOM 401 CA ILE A 29 -1.716 -0.357 6.108 1.00 0.00 C ATOM 402 C ILE A 29 -2.309 -1.404 7.055 1.00 0.00 C ATOM 403 O ILE A 29 -1.856 -2.543 7.106 1.00 0.00 O ATOM 404 CB ILE A 29 -0.624 0.434 6.859 1.00 0.00 C ATOM 405 CG1 ILE A 29 0.009 1.526 5.989 1.00 0.00 C ATOM 406 CG2 ILE A 29 0.425 -0.495 7.375 1.00 0.00 C ATOM 407 CD1 ILE A 29 0.149 1.159 4.533 1.00 0.00 C ATOM 0 H ILE A 29 -2.478 1.545 5.785 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.297 -0.871 5.243 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.107 0.934 7.698 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.594 2.431 6.067 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.995 1.765 6.387 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.189 0.076 7.903 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.029 -1.212 8.059 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.882 -1.028 6.541 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.605 1.987 3.991 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.778 0.274 4.440 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.835 0.950 4.114 1.00 0.00 H new ATOM 419 N ALA A 30 -3.302 -0.993 7.814 1.00 0.00 N ATOM 420 CA ALA A 30 -4.019 -1.873 8.721 1.00 0.00 C ATOM 421 C ALA A 30 -4.626 -3.062 7.971 1.00 0.00 C ATOM 422 O ALA A 30 -4.373 -4.211 8.315 1.00 0.00 O ATOM 423 CB ALA A 30 -5.096 -1.075 9.448 1.00 0.00 C ATOM 0 H ALA A 30 -3.640 -0.031 7.821 1.00 0.00 H new ATOM 0 HA ALA A 30 -3.320 -2.278 9.453 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -5.637 -1.731 10.130 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -4.631 -0.268 10.014 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -5.791 -0.655 8.721 1.00 0.00 H new ATOM 429 N LEU A 31 -5.382 -2.766 6.920 1.00 0.00 N ATOM 430 CA LEU A 31 -6.003 -3.793 6.071 1.00 0.00 C ATOM 431 C LEU A 31 -4.944 -4.504 5.289 1.00 0.00 C ATOM 432 O LEU A 31 -5.073 -5.662 4.928 1.00 0.00 O ATOM 433 CB LEU A 31 -6.980 -3.162 5.103 1.00 0.00 C ATOM 434 CG LEU A 31 -7.787 -2.072 5.737 1.00 0.00 C ATOM 435 CD1 LEU A 31 -8.289 -1.093 4.689 1.00 0.00 C ATOM 436 CD2 LEU A 31 -8.943 -2.651 6.539 1.00 0.00 C ATOM 0 H LEU A 31 -5.586 -1.810 6.627 1.00 0.00 H new ATOM 0 HA LEU A 31 -6.535 -4.496 6.713 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -6.433 -2.757 4.251 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.651 -3.929 4.716 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.140 -1.527 6.425 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.873 -0.310 5.173 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.440 -0.646 4.172 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.915 -1.620 3.969 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.515 -1.840 6.990 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -9.591 -3.228 5.879 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -8.553 -3.300 7.323 1.00 0.00 H new ATOM 448 N LEU A 32 -3.918 -3.763 5.000 1.00 0.00 N ATOM 449 CA LEU A 32 -2.819 -4.228 4.263 1.00 0.00 C ATOM 450 C LEU A 32 -2.115 -5.367 4.997 1.00 0.00 C ATOM 451 O LEU A 32 -1.839 -6.413 4.425 1.00 0.00 O ATOM 452 CB LEU A 32 -1.954 -3.011 4.108 1.00 0.00 C ATOM 453 CG LEU A 32 -1.007 -3.040 2.979 1.00 0.00 C ATOM 454 CD1 LEU A 32 -1.669 -3.543 1.725 1.00 0.00 C ATOM 455 CD2 LEU A 32 -0.433 -1.682 2.796 1.00 0.00 C ATOM 0 H LEU A 32 -3.835 -2.788 5.288 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.091 -4.652 3.296 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.600 -2.141 3.994 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -1.389 -2.870 5.029 1.00 0.00 H new ATOM 0 HG LEU A 32 -0.198 -3.736 3.200 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -0.945 -3.553 0.910 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.042 -4.554 1.891 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.500 -2.888 1.464 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.269 -1.693 1.963 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.234 -0.974 2.586 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.088 -1.382 3.705 1.00 0.00 H new ATOM 467 N GLN A 33 -1.845 -5.172 6.274 1.00 0.00 N ATOM 468 CA GLN A 33 -1.237 -6.176 7.089 1.00 0.00 C ATOM 469 C GLN A 33 -2.226 -7.288 7.385 1.00 0.00 C ATOM 470 O GLN A 33 -1.901 -8.475 7.339 1.00 0.00 O ATOM 471 CB GLN A 33 -0.793 -5.503 8.360 1.00 0.00 C ATOM 472 CG GLN A 33 0.347 -4.548 8.120 1.00 0.00 C ATOM 473 CD GLN A 33 0.824 -3.851 9.377 1.00 0.00 C ATOM 474 OE1 GLN A 33 0.224 -2.712 9.676 1.00 0.00 O flip ATOM 475 NE2 GLN A 33 1.716 -4.332 10.074 1.00 0.00 N flip ATOM 0 H GLN A 33 -2.047 -4.302 6.767 1.00 0.00 H new ATOM 0 HA GLN A 33 -0.387 -6.629 6.579 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -1.633 -4.963 8.798 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -0.488 -6.259 9.084 1.00 0.00 H new ATOM 0 HG2 GLN A 33 1.181 -5.093 7.677 1.00 0.00 H new ATOM 0 HG3 GLN A 33 0.035 -3.798 7.394 1.00 0.00 H new ATOM 0 HE21 GLN A 33 2.153 -5.214 9.806 1.00 0.00 H new ATOM 0 HE22 GLN A 33 2.019 -3.849 10.920 1.00 0.00 H new ATOM 484 N ALA A 34 -3.437 -6.861 7.671 1.00 0.00 N ATOM 485 CA ALA A 34 -4.541 -7.732 8.002 1.00 0.00 C ATOM 486 C ALA A 34 -4.851 -8.743 6.894 1.00 0.00 C ATOM 487 O ALA A 34 -4.893 -9.949 7.133 1.00 0.00 O ATOM 488 CB ALA A 34 -5.748 -6.855 8.263 1.00 0.00 C ATOM 0 H ALA A 34 -3.686 -5.872 7.680 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.276 -8.320 8.881 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.604 -7.480 8.517 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -5.534 -6.179 9.091 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -5.976 -6.274 7.369 1.00 0.00 H new ATOM 494 N ASP A 35 -5.077 -8.238 5.695 1.00 0.00 N ATOM 495 CA ASP A 35 -5.537 -9.057 4.579 1.00 0.00 C ATOM 496 C ASP A 35 -4.432 -9.329 3.566 1.00 0.00 C ATOM 497 O ASP A 35 -4.277 -10.459 3.104 1.00 0.00 O ATOM 498 CB ASP A 35 -6.710 -8.377 3.877 1.00 0.00 C ATOM 499 CG ASP A 35 -7.285 -9.222 2.759 1.00 0.00 C ATOM 500 OD1 ASP A 35 -8.109 -10.116 3.047 1.00 0.00 O ATOM 501 OD2 ASP A 35 -6.917 -9.003 1.586 1.00 0.00 O ATOM 0 H ASP A 35 -4.949 -7.253 5.464 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.852 -10.014 4.995 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -7.492 -8.164 4.606 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -6.382 -7.419 3.473 1.00 0.00 H new ATOM 506 N CYS A 36 -3.657 -8.303 3.221 1.00 0.00 N ATOM 507 CA CYS A 36 -2.653 -8.437 2.177 1.00 0.00 C ATOM 508 C CYS A 36 -1.418 -9.159 2.692 1.00 0.00 C ATOM 509 O CYS A 36 -0.630 -9.689 1.918 1.00 0.00 O ATOM 510 CB CYS A 36 -2.268 -7.055 1.634 1.00 0.00 C ATOM 511 SG CYS A 36 -0.784 -7.042 0.601 1.00 0.00 S ATOM 0 H CYS A 36 -3.707 -7.378 3.647 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.081 -9.032 1.370 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.103 -6.661 1.054 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.116 -6.378 2.474 1.00 0.00 H new ATOM 0 HG CYS A 36 -0.137 -8.159 0.757 1.00 0.00 H new ATOM 517 N GLY A 37 -1.254 -9.185 4.001 1.00 0.00 N ATOM 518 CA GLY A 37 -0.099 -9.840 4.574 1.00 0.00 C ATOM 519 C GLY A 37 1.089 -8.911 4.628 1.00 0.00 C ATOM 520 O GLY A 37 2.227 -9.349 4.808 1.00 0.00 O ATOM 0 H GLY A 37 -1.895 -8.767 4.676 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -0.337 -10.188 5.579 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.152 -10.721 3.983 1.00 0.00 H new ATOM 524 N PHE A 38 0.821 -7.627 4.424 1.00 0.00 N ATOM 525 CA PHE A 38 1.792 -6.584 4.584 1.00 0.00 C ATOM 526 C PHE A 38 2.537 -6.706 5.891 1.00 0.00 C ATOM 527 O PHE A 38 1.964 -7.022 6.932 1.00 0.00 O ATOM 528 CB PHE A 38 1.055 -5.268 4.558 1.00 0.00 C ATOM 529 CG PHE A 38 1.917 -4.073 4.406 1.00 0.00 C ATOM 530 CD1 PHE A 38 3.062 -4.213 3.751 1.00 0.00 C ATOM 531 CD2 PHE A 38 1.605 -2.846 4.941 1.00 0.00 C ATOM 532 CE1 PHE A 38 3.925 -3.220 3.571 1.00 0.00 C ATOM 533 CE2 PHE A 38 2.477 -1.797 4.759 1.00 0.00 C ATOM 534 CZ PHE A 38 3.646 -2.015 4.054 1.00 0.00 C ATOM 0 H PHE A 38 -0.098 -7.289 4.138 1.00 0.00 H new ATOM 0 HA PHE A 38 2.525 -6.654 3.780 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.337 -5.287 3.738 1.00 0.00 H new ATOM 0 HB3 PHE A 38 0.483 -5.170 5.481 1.00 0.00 H new ATOM 0 HD1 PHE A 38 3.304 -5.183 3.344 1.00 0.00 H new ATOM 0 HD2 PHE A 38 0.689 -2.707 5.496 1.00 0.00 H new ATOM 0 HE1 PHE A 38 4.847 -3.391 3.036 1.00 0.00 H new ATOM 0 HE2 PHE A 38 2.252 -0.820 5.160 1.00 0.00 H new ATOM 0 HZ PHE A 38 4.337 -1.200 3.895 1.00 0.00 H new ATOM 544 N ASP A 39 3.816 -6.450 5.817 1.00 0.00 N ATOM 545 CA ASP A 39 4.651 -6.443 6.966 1.00 0.00 C ATOM 546 C ASP A 39 5.793 -5.509 6.680 1.00 0.00 C ATOM 547 O ASP A 39 6.779 -5.899 6.086 1.00 0.00 O ATOM 548 CB ASP A 39 5.183 -7.824 7.298 1.00 0.00 C ATOM 549 CG ASP A 39 5.631 -7.917 8.738 1.00 0.00 C ATOM 550 OD1 ASP A 39 5.782 -6.861 9.385 1.00 0.00 O ATOM 551 OD2 ASP A 39 5.837 -9.042 9.233 1.00 0.00 O ATOM 0 H ASP A 39 4.302 -6.240 4.945 1.00 0.00 H new ATOM 0 HA ASP A 39 4.072 -6.117 7.830 1.00 0.00 H new ATOM 0 HB2 ASP A 39 4.409 -8.568 7.109 1.00 0.00 H new ATOM 0 HB3 ASP A 39 6.020 -8.060 6.640 1.00 0.00 H new ATOM 556 N LYS A 40 5.646 -4.281 7.095 1.00 0.00 N ATOM 557 CA LYS A 40 6.623 -3.246 6.861 1.00 0.00 C ATOM 558 C LYS A 40 8.010 -3.640 7.383 1.00 0.00 C ATOM 559 O LYS A 40 9.028 -3.115 6.933 1.00 0.00 O ATOM 560 CB LYS A 40 6.177 -2.024 7.634 1.00 0.00 C ATOM 561 CG LYS A 40 4.704 -1.734 7.475 1.00 0.00 C ATOM 562 CD LYS A 40 4.529 -0.511 6.677 1.00 0.00 C ATOM 563 CE LYS A 40 5.176 0.704 7.325 1.00 0.00 C ATOM 564 NZ LYS A 40 4.766 0.882 8.747 1.00 0.00 N ATOM 0 H LYS A 40 4.829 -3.962 7.616 1.00 0.00 H new ATOM 0 HA LYS A 40 6.695 -3.069 5.788 1.00 0.00 H new ATOM 0 HB2 LYS A 40 6.402 -2.167 8.691 1.00 0.00 H new ATOM 0 HB3 LYS A 40 6.751 -1.159 7.300 1.00 0.00 H new ATOM 0 HG2 LYS A 40 4.208 -2.573 6.988 1.00 0.00 H new ATOM 0 HG3 LYS A 40 4.239 -1.613 8.453 1.00 0.00 H new ATOM 0 HD2 LYS A 40 4.958 -0.663 5.687 1.00 0.00 H new ATOM 0 HD3 LYS A 40 3.465 -0.321 6.537 1.00 0.00 H new ATOM 0 HE2 LYS A 40 6.260 0.605 7.273 1.00 0.00 H new ATOM 0 HE3 LYS A 40 4.910 1.597 6.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 5.095 1.807 9.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 3.729 0.835 8.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 5.187 0.128 9.327 1.00 0.00 H new ATOM 578 N THR A 41 8.024 -4.580 8.323 1.00 0.00 N ATOM 579 CA THR A 41 9.226 -4.950 9.054 1.00 0.00 C ATOM 580 C THR A 41 10.130 -5.788 8.173 1.00 0.00 C ATOM 581 O THR A 41 11.332 -5.915 8.415 1.00 0.00 O ATOM 582 CB THR A 41 8.883 -5.726 10.333 1.00 0.00 C ATOM 583 OG1 THR A 41 8.236 -6.958 10.002 1.00 0.00 O ATOM 584 CG2 THR A 41 7.985 -4.900 11.247 1.00 0.00 C ATOM 0 H THR A 41 7.196 -5.108 8.599 1.00 0.00 H new ATOM 0 HA THR A 41 9.742 -4.034 9.340 1.00 0.00 H new ATOM 0 HB THR A 41 9.812 -5.937 10.862 1.00 0.00 H new ATOM 0 HG1 THR A 41 7.272 -6.874 10.158 1.00 0.00 H new ATOM 0 HG21 THR A 41 7.756 -5.472 12.146 1.00 0.00 H new ATOM 0 HG22 THR A 41 8.497 -3.978 11.524 1.00 0.00 H new ATOM 0 HG23 THR A 41 7.059 -4.658 10.726 1.00 0.00 H new ATOM 592 N LYS A 42 9.529 -6.346 7.135 1.00 0.00 N ATOM 593 CA LYS A 42 10.240 -6.829 6.024 1.00 0.00 C ATOM 594 C LYS A 42 9.185 -6.895 4.989 1.00 0.00 C ATOM 595 O LYS A 42 8.382 -7.801 4.905 1.00 0.00 O ATOM 596 CB LYS A 42 10.870 -8.184 6.334 1.00 0.00 C ATOM 597 CG LYS A 42 9.868 -9.303 6.340 1.00 0.00 C ATOM 598 CD LYS A 42 9.957 -10.211 7.551 1.00 0.00 C ATOM 599 CE LYS A 42 8.580 -10.432 8.150 1.00 0.00 C ATOM 600 NZ LYS A 42 8.401 -9.648 9.401 1.00 0.00 N ATOM 0 H LYS A 42 8.518 -6.465 7.066 1.00 0.00 H new ATOM 0 HA LYS A 42 11.084 -6.213 5.716 1.00 0.00 H new ATOM 0 HB2 LYS A 42 11.643 -8.398 5.596 1.00 0.00 H new ATOM 0 HB3 LYS A 42 11.362 -8.137 7.306 1.00 0.00 H new ATOM 0 HG2 LYS A 42 8.865 -8.878 6.291 1.00 0.00 H new ATOM 0 HG3 LYS A 42 10.004 -9.902 5.440 1.00 0.00 H new ATOM 0 HD2 LYS A 42 10.394 -11.168 7.265 1.00 0.00 H new ATOM 0 HD3 LYS A 42 10.618 -9.769 8.297 1.00 0.00 H new ATOM 0 HE2 LYS A 42 7.817 -10.145 7.427 1.00 0.00 H new ATOM 0 HE3 LYS A 42 8.439 -11.492 8.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 7.395 -9.642 9.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 8.958 -10.081 10.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 8.725 -8.672 9.248 1.00 0.00 H new ATOM 614 N HIS A 43 9.137 -5.802 4.329 1.00 0.00 N ATOM 615 CA HIS A 43 8.534 -5.597 3.086 1.00 0.00 C ATOM 616 C HIS A 43 8.917 -4.265 2.614 1.00 0.00 C ATOM 617 O HIS A 43 9.443 -3.438 3.363 1.00 0.00 O ATOM 618 CB HIS A 43 7.049 -5.614 3.148 1.00 0.00 C ATOM 619 CG HIS A 43 6.520 -6.960 3.112 1.00 0.00 C ATOM 620 ND1 HIS A 43 5.358 -7.286 3.698 1.00 0.00 N ATOM 621 CD2 HIS A 43 7.087 -8.087 2.671 1.00 0.00 C ATOM 622 CE1 HIS A 43 5.205 -8.568 3.671 1.00 0.00 C ATOM 623 NE2 HIS A 43 6.240 -9.108 3.038 1.00 0.00 N ATOM 0 H HIS A 43 9.564 -4.949 4.689 1.00 0.00 H new ATOM 0 HA HIS A 43 8.862 -6.404 2.431 1.00 0.00 H new ATOM 0 HB2 HIS A 43 6.719 -5.119 4.061 1.00 0.00 H new ATOM 0 HB3 HIS A 43 6.645 -5.043 2.312 1.00 0.00 H new ATOM 0 HD2 HIS A 43 8.020 -8.178 2.135 1.00 0.00 H new ATOM 0 HE1 HIS A 43 4.373 -9.111 4.093 1.00 0.00 H new ATOM 0 HE2 HIS A 43 6.382 -10.102 2.856 1.00 0.00 H new ATOM 632 N ASP A 44 8.574 -4.040 1.414 1.00 0.00 N ATOM 633 CA ASP A 44 8.511 -2.731 0.925 1.00 0.00 C ATOM 634 C ASP A 44 7.216 -2.578 0.199 1.00 0.00 C ATOM 635 O ASP A 44 6.941 -3.292 -0.725 1.00 0.00 O ATOM 636 CB ASP A 44 9.653 -2.423 -0.034 1.00 0.00 C ATOM 637 CG ASP A 44 10.996 -2.982 0.390 1.00 0.00 C ATOM 638 OD1 ASP A 44 11.462 -2.659 1.502 1.00 0.00 O ATOM 639 OD2 ASP A 44 11.596 -3.725 -0.408 1.00 0.00 O ATOM 0 H ASP A 44 8.327 -4.763 0.738 1.00 0.00 H new ATOM 0 HA ASP A 44 8.591 -2.040 1.764 1.00 0.00 H new ATOM 0 HB2 ASP A 44 9.402 -2.820 -1.018 1.00 0.00 H new ATOM 0 HB3 ASP A 44 9.740 -1.342 -0.140 1.00 0.00 H new ATOM 644 N LEU A 45 6.459 -1.608 0.551 1.00 0.00 N ATOM 645 CA LEU A 45 5.264 -1.370 -0.066 1.00 0.00 C ATOM 646 C LEU A 45 5.406 -0.287 -1.134 1.00 0.00 C ATOM 647 O LEU A 45 5.829 0.826 -0.850 1.00 0.00 O ATOM 648 CB LEU A 45 4.371 -0.972 1.034 1.00 0.00 C ATOM 649 CG LEU A 45 3.192 -0.290 0.558 1.00 0.00 C ATOM 650 CD1 LEU A 45 2.559 -1.097 -0.520 1.00 0.00 C ATOM 651 CD2 LEU A 45 2.234 -0.172 1.627 1.00 0.00 C ATOM 0 H LEU A 45 6.684 -0.954 1.301 1.00 0.00 H new ATOM 0 HA LEU A 45 4.876 -2.235 -0.603 1.00 0.00 H new ATOM 0 HB2 LEU A 45 4.075 -1.857 1.597 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.912 -0.322 1.722 1.00 0.00 H new ATOM 0 HG LEU A 45 3.481 0.695 0.191 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.668 -0.585 -0.882 1.00 0.00 H new ATOM 0 HD12 LEU A 45 3.264 -1.223 -1.342 1.00 0.00 H new ATOM 0 HD13 LEU A 45 2.281 -2.075 -0.127 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.345 0.344 1.264 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.958 -1.166 1.980 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.673 0.396 2.448 1.00 0.00 H new ATOM 663 N TYR A 46 5.037 -0.619 -2.358 1.00 0.00 N ATOM 664 CA TYR A 46 5.226 0.292 -3.457 1.00 0.00 C ATOM 665 C TYR A 46 3.939 0.913 -3.862 1.00 0.00 C ATOM 666 O TYR A 46 2.946 0.280 -4.177 1.00 0.00 O ATOM 667 CB TYR A 46 5.852 -0.347 -4.685 1.00 0.00 C ATOM 668 CG TYR A 46 7.267 -0.605 -4.543 1.00 0.00 C ATOM 669 CD1 TYR A 46 7.556 -1.136 -3.411 1.00 0.00 C ATOM 670 CD2 TYR A 46 8.256 -0.391 -5.489 1.00 0.00 C ATOM 671 CE1 TYR A 46 8.772 -1.507 -3.079 1.00 0.00 C ATOM 672 CE2 TYR A 46 9.561 -0.747 -5.192 1.00 0.00 C ATOM 673 CZ TYR A 46 9.819 -1.316 -3.958 1.00 0.00 C ATOM 674 OH TYR A 46 11.095 -1.706 -3.616 1.00 0.00 O ATOM 0 H TYR A 46 4.607 -1.509 -2.609 1.00 0.00 H new ATOM 0 HA TYR A 46 5.920 1.044 -3.081 1.00 0.00 H new ATOM 0 HB2 TYR A 46 5.339 -1.285 -4.898 1.00 0.00 H new ATOM 0 HB3 TYR A 46 5.694 0.305 -5.544 1.00 0.00 H new ATOM 0 HD1 TYR A 46 6.760 -1.285 -2.696 1.00 0.00 H new ATOM 0 HD2 TYR A 46 8.013 0.048 -6.445 1.00 0.00 H new ATOM 0 HE1 TYR A 46 8.953 -1.962 -2.116 1.00 0.00 H new ATOM 0 HE2 TYR A 46 10.356 -0.585 -5.905 1.00 0.00 H new ATOM 0 HH TYR A 46 11.709 -1.498 -4.351 1.00 0.00 H new ATOM 684 N TYR A 47 4.031 2.158 -3.856 1.00 0.00 N ATOM 685 CA TYR A 47 3.013 3.035 -4.240 1.00 0.00 C ATOM 686 C TYR A 47 3.268 3.555 -5.633 1.00 0.00 C ATOM 687 O TYR A 47 4.311 4.145 -5.904 1.00 0.00 O ATOM 688 CB TYR A 47 2.968 4.122 -3.218 1.00 0.00 C ATOM 689 CG TYR A 47 2.092 5.158 -3.620 1.00 0.00 C ATOM 690 CD1 TYR A 47 0.902 4.712 -3.940 1.00 0.00 C ATOM 691 CD2 TYR A 47 2.373 6.514 -3.634 1.00 0.00 C ATOM 692 CE1 TYR A 47 -0.047 5.510 -4.292 1.00 0.00 C ATOM 693 CE2 TYR A 47 1.386 7.394 -4.018 1.00 0.00 C ATOM 694 CZ TYR A 47 0.150 6.875 -4.350 1.00 0.00 C ATOM 695 OH TYR A 47 -0.873 7.706 -4.734 1.00 0.00 O ATOM 0 H TYR A 47 4.880 2.640 -3.562 1.00 0.00 H new ATOM 0 HA TYR A 47 2.044 2.537 -4.280 1.00 0.00 H new ATOM 0 HB2 TYR A 47 2.640 3.714 -2.262 1.00 0.00 H new ATOM 0 HB3 TYR A 47 3.969 4.525 -3.066 1.00 0.00 H new ATOM 0 HD1 TYR A 47 0.712 3.649 -3.908 1.00 0.00 H new ATOM 0 HD2 TYR A 47 3.350 6.875 -3.349 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.015 5.103 -4.546 1.00 0.00 H new ATOM 0 HE2 TYR A 47 1.573 8.457 -4.058 1.00 0.00 H new ATOM 0 HH TYR A 47 -0.563 8.635 -4.719 1.00 0.00 H new ATOM 878 N SER A 59 0.044 10.271 3.713 1.00 0.00 N ATOM 879 CA SER A 59 -1.178 9.582 3.957 1.00 0.00 C ATOM 880 C SER A 59 -1.943 9.323 2.670 1.00 0.00 C ATOM 881 O SER A 59 -1.462 9.616 1.581 1.00 0.00 O ATOM 882 CB SER A 59 -2.025 10.463 4.834 1.00 0.00 C ATOM 883 OG SER A 59 -1.307 10.968 5.945 1.00 0.00 O ATOM 0 HA SER A 59 -0.955 8.622 4.422 1.00 0.00 H new ATOM 0 HB2 SER A 59 -2.410 11.295 4.245 1.00 0.00 H new ATOM 0 HB3 SER A 59 -2.887 9.898 5.188 1.00 0.00 H new ATOM 0 HG SER A 59 -0.393 11.189 5.670 1.00 0.00 H new ATOM 889 N LEU A 60 -3.157 8.810 2.815 1.00 0.00 N ATOM 890 CA LEU A 60 -4.095 8.761 1.695 1.00 0.00 C ATOM 891 C LEU A 60 -4.162 10.058 0.917 1.00 0.00 C ATOM 892 O LEU A 60 -3.938 10.088 -0.294 1.00 0.00 O ATOM 893 CB LEU A 60 -5.457 8.479 2.208 1.00 0.00 C ATOM 894 CG LEU A 60 -5.766 7.020 2.278 1.00 0.00 C ATOM 895 CD1 LEU A 60 -5.579 6.325 0.954 1.00 0.00 C ATOM 896 CD2 LEU A 60 -4.983 6.337 3.367 1.00 0.00 C ATOM 0 H LEU A 60 -3.516 8.424 3.688 1.00 0.00 H new ATOM 0 HA LEU A 60 -3.736 7.979 1.026 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -5.562 8.915 3.202 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -6.189 8.969 1.566 1.00 0.00 H new ATOM 0 HG LEU A 60 -6.824 6.943 2.529 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -5.817 5.267 1.062 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -6.240 6.772 0.212 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -4.544 6.433 0.629 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -5.235 5.277 3.386 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -3.916 6.453 3.175 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -5.230 6.786 4.329 1.00 0.00 H new ATOM 908 N LYS A 61 -4.440 11.135 1.620 1.00 0.00 N ATOM 909 CA LYS A 61 -4.589 12.416 0.984 1.00 0.00 C ATOM 910 C LYS A 61 -3.255 12.998 0.521 1.00 0.00 C ATOM 911 O LYS A 61 -3.214 13.811 -0.400 1.00 0.00 O ATOM 912 CB LYS A 61 -5.460 13.369 1.792 1.00 0.00 C ATOM 913 CG LYS A 61 -4.681 14.259 2.658 1.00 0.00 C ATOM 914 CD LYS A 61 -3.799 13.438 3.527 1.00 0.00 C ATOM 915 CE LYS A 61 -3.858 13.917 4.971 1.00 0.00 C ATOM 916 NZ LYS A 61 -2.712 13.446 5.794 1.00 0.00 N ATOM 0 H LYS A 61 -4.566 11.144 2.632 1.00 0.00 H new ATOM 0 HA LYS A 61 -5.147 12.256 0.061 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -6.062 13.969 1.110 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -6.153 12.790 2.403 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -4.084 14.943 2.055 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -5.347 14.869 3.267 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -4.102 12.392 3.474 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -2.773 13.491 3.164 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -3.882 15.007 4.984 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -4.788 13.572 5.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -2.837 13.763 6.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -2.670 12.407 5.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -1.827 13.838 5.414 1.00 0.00 H new ATOM 930 N GLU A 62 -2.167 12.567 1.149 1.00 0.00 N ATOM 931 CA GLU A 62 -0.860 13.111 0.834 1.00 0.00 C ATOM 932 C GLU A 62 -0.223 12.388 -0.339 1.00 0.00 C ATOM 933 O GLU A 62 0.453 13.014 -1.151 1.00 0.00 O ATOM 934 CB GLU A 62 0.054 13.030 2.028 1.00 0.00 C ATOM 935 CG GLU A 62 -0.547 13.595 3.282 1.00 0.00 C ATOM 936 CD GLU A 62 0.432 13.617 4.434 1.00 0.00 C ATOM 937 OE1 GLU A 62 1.156 14.615 4.604 1.00 0.00 O ATOM 938 OE2 GLU A 62 0.473 12.623 5.176 1.00 0.00 O ATOM 0 H GLU A 62 -2.167 11.848 1.873 1.00 0.00 H new ATOM 0 HA GLU A 62 -1.005 14.156 0.560 1.00 0.00 H new ATOM 0 HB2 GLU A 62 0.322 11.988 2.201 1.00 0.00 H new ATOM 0 HB3 GLU A 62 0.978 13.564 1.805 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -0.898 14.609 3.088 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -1.419 13.004 3.562 1.00 0.00 H new ATOM 945 N LEU A 63 -0.421 11.071 -0.422 1.00 0.00 N ATOM 946 CA LEU A 63 0.230 10.292 -1.479 1.00 0.00 C ATOM 947 C LEU A 63 -0.281 10.700 -2.834 1.00 0.00 C ATOM 948 O LEU A 63 0.480 10.884 -3.782 1.00 0.00 O ATOM 949 CB LEU A 63 0.014 8.786 -1.316 1.00 0.00 C ATOM 950 CG LEU A 63 0.754 8.154 -0.148 1.00 0.00 C ATOM 951 CD1 LEU A 63 0.423 6.673 -0.032 1.00 0.00 C ATOM 952 CD2 LEU A 63 2.253 8.343 -0.302 1.00 0.00 C ATOM 0 H LEU A 63 -1.011 10.532 0.212 1.00 0.00 H new ATOM 0 HA LEU A 63 1.296 10.501 -1.395 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -1.053 8.598 -1.195 1.00 0.00 H new ATOM 0 HB3 LEU A 63 0.323 8.288 -2.235 1.00 0.00 H new ATOM 0 HG LEU A 63 0.429 8.652 0.765 1.00 0.00 H new ATOM 0 HD11 LEU A 63 0.965 6.244 0.811 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -0.649 6.551 0.125 1.00 0.00 H new ATOM 0 HD13 LEU A 63 0.715 6.162 -0.949 1.00 0.00 H new ATOM 0 HD21 LEU A 63 2.766 7.884 0.543 1.00 0.00 H new ATOM 0 HD22 LEU A 63 2.586 7.873 -1.227 1.00 0.00 H new ATOM 0 HD23 LEU A 63 2.484 9.408 -0.332 1.00 0.00 H new ATOM 964 N GLY A 64 -1.582 10.857 -2.911 1.00 0.00 N ATOM 965 CA GLY A 64 -2.207 11.124 -4.180 1.00 0.00 C ATOM 966 C GLY A 64 -2.987 9.917 -4.618 1.00 0.00 C ATOM 967 O GLY A 64 -2.995 9.557 -5.787 1.00 0.00 O ATOM 0 H GLY A 64 -2.221 10.805 -2.117 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -2.868 11.987 -4.098 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -1.451 11.372 -4.925 1.00 0.00 H new ATOM 971 N LEU A 65 -3.624 9.284 -3.648 1.00 0.00 N ATOM 972 CA LEU A 65 -4.360 8.052 -3.872 1.00 0.00 C ATOM 973 C LEU A 65 -5.789 8.385 -4.317 1.00 0.00 C ATOM 974 O LEU A 65 -6.281 9.488 -4.062 1.00 0.00 O ATOM 975 CB LEU A 65 -4.336 7.230 -2.580 1.00 0.00 C ATOM 976 CG LEU A 65 -2.972 6.776 -2.118 1.00 0.00 C ATOM 977 CD1 LEU A 65 -2.863 6.833 -0.614 1.00 0.00 C ATOM 978 CD2 LEU A 65 -2.635 5.384 -2.588 1.00 0.00 C ATOM 0 H LEU A 65 -3.645 9.610 -2.682 1.00 0.00 H new ATOM 0 HA LEU A 65 -3.901 7.460 -4.664 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -4.790 7.823 -1.786 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -4.964 6.350 -2.719 1.00 0.00 H new ATOM 0 HG LEU A 65 -2.256 7.466 -2.565 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -1.871 6.501 -0.308 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -3.023 7.857 -0.276 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -3.616 6.182 -0.170 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -1.644 5.108 -2.228 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -3.371 4.680 -2.199 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -2.646 5.355 -3.678 1.00 0.00 H new ATOM 990 N LYS A 66 -6.444 7.426 -4.962 1.00 0.00 N ATOM 991 CA LYS A 66 -7.713 7.721 -5.644 1.00 0.00 C ATOM 992 C LYS A 66 -8.375 6.536 -6.345 1.00 0.00 C ATOM 993 O LYS A 66 -8.145 5.370 -6.039 1.00 0.00 O ATOM 994 CB LYS A 66 -7.519 8.848 -6.687 1.00 0.00 C ATOM 995 CG LYS A 66 -6.776 8.421 -7.954 1.00 0.00 C ATOM 996 CD LYS A 66 -5.282 8.384 -7.747 1.00 0.00 C ATOM 997 CE LYS A 66 -4.638 9.705 -8.136 1.00 0.00 C ATOM 998 NZ LYS A 66 -4.747 9.968 -9.594 1.00 0.00 N ATOM 0 H LYS A 66 -6.132 6.457 -5.031 1.00 0.00 H new ATOM 0 HA LYS A 66 -8.382 8.020 -4.837 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -8.498 9.237 -6.969 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -6.973 9.668 -6.220 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -7.124 7.435 -8.264 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -7.013 9.111 -8.763 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -5.063 8.164 -6.702 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -4.850 7.578 -8.340 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -5.113 10.516 -7.585 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -3.587 9.695 -7.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -3.951 10.563 -9.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -4.725 9.066 -10.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -5.642 10.459 -9.792 1.00 0.00 H new ATOM 1012 N THR A 67 -9.190 6.894 -7.327 1.00 0.00 N ATOM 1013 CA THR A 67 -9.973 5.953 -8.106 1.00 0.00 C ATOM 1014 C THR A 67 -9.067 4.957 -8.835 1.00 0.00 C ATOM 1015 O THR A 67 -9.490 3.863 -9.210 1.00 0.00 O ATOM 1016 CB THR A 67 -10.830 6.714 -9.135 1.00 0.00 C ATOM 1017 OG1 THR A 67 -11.259 7.963 -8.573 1.00 0.00 O ATOM 1018 CG2 THR A 67 -12.050 5.901 -9.543 1.00 0.00 C ATOM 0 H THR A 67 -9.326 7.865 -7.608 1.00 0.00 H new ATOM 0 HA THR A 67 -10.619 5.400 -7.424 1.00 0.00 H new ATOM 0 HB THR A 67 -10.221 6.891 -10.021 1.00 0.00 H new ATOM 0 HG1 THR A 67 -11.803 8.447 -9.229 1.00 0.00 H new ATOM 0 HG21 THR A 67 -12.636 6.464 -10.270 1.00 0.00 H new ATOM 0 HG22 THR A 67 -11.728 4.959 -9.987 1.00 0.00 H new ATOM 0 HG23 THR A 67 -12.662 5.697 -8.664 1.00 0.00 H new ATOM 1026 N ASP A 68 -7.808 5.330 -9.020 1.00 0.00 N ATOM 1027 CA ASP A 68 -6.874 4.489 -9.749 1.00 0.00 C ATOM 1028 C ASP A 68 -5.577 4.314 -8.981 1.00 0.00 C ATOM 1029 O ASP A 68 -4.506 4.295 -9.591 1.00 0.00 O ATOM 1030 CB ASP A 68 -6.536 5.088 -11.121 1.00 0.00 C ATOM 1031 CG ASP A 68 -7.724 5.198 -12.050 1.00 0.00 C ATOM 1032 OD1 ASP A 68 -8.091 4.185 -12.684 1.00 0.00 O ATOM 1033 OD2 ASP A 68 -8.278 6.311 -12.179 1.00 0.00 O ATOM 0 H ASP A 68 -7.413 6.205 -8.676 1.00 0.00 H new ATOM 0 HA ASP A 68 -7.363 3.523 -9.878 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -6.106 6.079 -10.978 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -5.771 4.474 -11.596 1.00 0.00 H new ATOM 1038 N ASP A 69 -5.624 4.198 -7.660 1.00 0.00 N ATOM 1039 CA ASP A 69 -4.389 4.002 -6.942 1.00 0.00 C ATOM 1040 C ASP A 69 -4.238 2.542 -6.560 1.00 0.00 C ATOM 1041 O ASP A 69 -5.046 1.699 -6.946 1.00 0.00 O ATOM 1042 CB ASP A 69 -4.259 4.919 -5.731 1.00 0.00 C ATOM 1043 CG ASP A 69 -5.054 4.450 -4.544 1.00 0.00 C ATOM 1044 OD1 ASP A 69 -4.519 3.655 -3.769 1.00 0.00 O ATOM 1045 OD2 ASP A 69 -6.198 4.890 -4.379 1.00 0.00 O ATOM 0 H ASP A 69 -6.470 4.235 -7.091 1.00 0.00 H new ATOM 0 HA ASP A 69 -3.572 4.276 -7.609 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -3.208 4.992 -5.450 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -4.586 5.922 -6.006 1.00 0.00 H new ATOM 1050 N LEU A 70 -3.170 2.250 -5.857 1.00 0.00 N ATOM 1051 CA LEU A 70 -2.702 0.900 -5.654 1.00 0.00 C ATOM 1052 C LEU A 70 -1.626 0.892 -4.605 1.00 0.00 C ATOM 1053 O LEU A 70 -1.038 1.940 -4.330 1.00 0.00 O ATOM 1054 CB LEU A 70 -2.159 0.304 -6.940 1.00 0.00 C ATOM 1055 CG LEU A 70 -0.917 0.934 -7.520 1.00 0.00 C ATOM 1056 CD1 LEU A 70 -1.032 2.423 -7.463 1.00 0.00 C ATOM 1057 CD2 LEU A 70 0.372 0.448 -6.868 1.00 0.00 C ATOM 0 H LEU A 70 -2.592 2.956 -5.402 1.00 0.00 H new ATOM 0 HA LEU A 70 -3.547 0.294 -5.327 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -1.951 -0.751 -6.762 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -2.945 0.352 -7.693 1.00 0.00 H new ATOM 0 HG LEU A 70 -0.850 0.616 -8.560 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -0.133 2.874 -7.883 1.00 0.00 H new ATOM 0 HD12 LEU A 70 -1.901 2.743 -8.038 1.00 0.00 H new ATOM 0 HD13 LEU A 70 -1.146 2.740 -6.426 1.00 0.00 H new ATOM 0 HD21 LEU A 70 1.224 0.942 -7.334 1.00 0.00 H new ATOM 0 HD22 LEU A 70 0.353 0.684 -5.804 1.00 0.00 H new ATOM 0 HD23 LEU A 70 0.462 -0.630 -6.999 1.00 0.00 H new ATOM 1069 N LEU A 71 -1.344 -0.248 -4.013 1.00 0.00 N ATOM 1070 CA LEU A 71 -0.053 -0.393 -3.413 1.00 0.00 C ATOM 1071 C LEU A 71 0.453 -1.809 -3.603 1.00 0.00 C ATOM 1072 O LEU A 71 -0.308 -2.730 -3.907 1.00 0.00 O ATOM 1073 CB LEU A 71 -0.147 -0.006 -1.966 1.00 0.00 C ATOM 1074 CG LEU A 71 -1.171 -0.823 -1.264 1.00 0.00 C ATOM 1075 CD1 LEU A 71 -0.545 -2.077 -0.767 1.00 0.00 C ATOM 1076 CD2 LEU A 71 -1.871 -0.034 -0.192 1.00 0.00 C ATOM 0 H LEU A 71 -1.967 -1.052 -3.939 1.00 0.00 H new ATOM 0 HA LEU A 71 0.670 0.266 -3.894 1.00 0.00 H new ATOM 0 HB2 LEU A 71 0.822 -0.140 -1.486 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -0.400 1.051 -1.884 1.00 0.00 H new ATOM 0 HG LEU A 71 -1.957 -1.105 -1.965 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -1.294 -2.678 -0.252 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -0.143 -2.641 -1.608 1.00 0.00 H new ATOM 0 HD13 LEU A 71 0.262 -1.832 -0.076 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -2.612 -0.665 0.299 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -1.142 0.308 0.543 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -2.367 0.827 -0.639 1.00 0.00 H new ATOM 1088 N LEU A 72 1.731 -1.964 -3.424 1.00 0.00 N ATOM 1089 CA LEU A 72 2.386 -3.273 -3.648 1.00 0.00 C ATOM 1090 C LEU A 72 3.205 -3.773 -2.514 1.00 0.00 C ATOM 1091 O LEU A 72 3.957 -3.055 -1.892 1.00 0.00 O ATOM 1092 CB LEU A 72 3.303 -3.255 -4.831 1.00 0.00 C ATOM 1093 CG LEU A 72 2.568 -3.073 -6.128 1.00 0.00 C ATOM 1094 CD1 LEU A 72 3.020 -1.814 -6.846 1.00 0.00 C ATOM 1095 CD2 LEU A 72 2.740 -4.298 -6.997 1.00 0.00 C ATOM 0 H LEU A 72 2.361 -1.220 -3.125 1.00 0.00 H new ATOM 0 HA LEU A 72 1.532 -3.935 -3.795 1.00 0.00 H new ATOM 0 HB2 LEU A 72 4.028 -2.450 -4.712 1.00 0.00 H new ATOM 0 HB3 LEU A 72 3.866 -4.188 -4.864 1.00 0.00 H new ATOM 0 HG LEU A 72 1.507 -2.953 -5.911 1.00 0.00 H new ATOM 0 HD11 LEU A 72 2.469 -1.711 -7.781 1.00 0.00 H new ATOM 0 HD12 LEU A 72 2.829 -0.946 -6.215 1.00 0.00 H new ATOM 0 HD13 LEU A 72 4.087 -1.880 -7.059 1.00 0.00 H new ATOM 0 HD21 LEU A 72 2.204 -4.157 -7.935 1.00 0.00 H new ATOM 0 HD22 LEU A 72 3.799 -4.451 -7.204 1.00 0.00 H new ATOM 0 HD23 LEU A 72 2.342 -5.170 -6.479 1.00 0.00 H new ATOM 1107 N ILE A 73 3.146 -5.050 -2.344 1.00 0.00 N ATOM 1108 CA ILE A 73 3.951 -5.669 -1.283 1.00 0.00 C ATOM 1109 C ILE A 73 5.211 -6.279 -1.781 1.00 0.00 C ATOM 1110 O ILE A 73 5.220 -7.313 -2.430 1.00 0.00 O ATOM 1111 CB ILE A 73 3.211 -6.672 -0.393 1.00 0.00 C ATOM 1112 CG1 ILE A 73 2.303 -5.888 0.492 1.00 0.00 C ATOM 1113 CG2 ILE A 73 4.164 -7.483 0.474 1.00 0.00 C ATOM 1114 CD1 ILE A 73 2.869 -4.530 0.830 1.00 0.00 C ATOM 0 H ILE A 73 2.575 -5.691 -2.895 1.00 0.00 H new ATOM 0 HA ILE A 73 4.194 -4.815 -0.651 1.00 0.00 H new ATOM 0 HB ILE A 73 2.668 -7.375 -1.025 1.00 0.00 H new ATOM 0 HG12 ILE A 73 1.337 -5.765 0.002 1.00 0.00 H new ATOM 0 HG13 ILE A 73 2.125 -6.445 1.412 1.00 0.00 H new ATOM 0 HG21 ILE A 73 3.594 -8.180 1.088 1.00 0.00 H new ATOM 0 HG22 ILE A 73 4.852 -8.039 -0.163 1.00 0.00 H new ATOM 0 HG23 ILE A 73 4.730 -6.811 1.119 1.00 0.00 H new ATOM 0 HD11 ILE A 73 2.172 -3.996 1.476 1.00 0.00 H new ATOM 0 HD12 ILE A 73 3.822 -4.651 1.345 1.00 0.00 H new ATOM 0 HD13 ILE A 73 3.022 -3.961 -0.087 1.00 0.00 H new ATOM 1126 N ARG A 74 6.284 -5.643 -1.420 1.00 0.00 N ATOM 1127 CA ARG A 74 7.583 -6.103 -1.826 1.00 0.00 C ATOM 1128 C ARG A 74 8.416 -6.408 -0.619 1.00 0.00 C ATOM 1129 O ARG A 74 7.913 -6.469 0.483 1.00 0.00 O ATOM 1130 CB ARG A 74 8.304 -5.040 -2.638 1.00 0.00 C ATOM 1131 CG ARG A 74 7.512 -4.520 -3.809 1.00 0.00 C ATOM 1132 CD ARG A 74 8.409 -4.140 -4.979 1.00 0.00 C ATOM 1133 NE ARG A 74 9.086 -5.292 -5.566 1.00 0.00 N ATOM 1134 CZ ARG A 74 10.344 -5.272 -6.002 1.00 0.00 C ATOM 1135 NH1 ARG A 74 11.088 -4.179 -5.859 1.00 0.00 N ATOM 1136 NH2 ARG A 74 10.861 -6.353 -6.571 1.00 0.00 N ATOM 0 H ARG A 74 6.289 -4.802 -0.844 1.00 0.00 H new ATOM 0 HA ARG A 74 7.445 -6.998 -2.433 1.00 0.00 H new ATOM 0 HB2 ARG A 74 8.555 -4.206 -1.983 1.00 0.00 H new ATOM 0 HB3 ARG A 74 9.244 -5.452 -3.003 1.00 0.00 H new ATOM 0 HG2 ARG A 74 6.799 -5.279 -4.130 1.00 0.00 H new ATOM 0 HG3 ARG A 74 6.933 -3.650 -3.498 1.00 0.00 H new ATOM 0 HD2 ARG A 74 7.811 -3.646 -5.745 1.00 0.00 H new ATOM 0 HD3 ARG A 74 9.154 -3.419 -4.642 1.00 0.00 H new ATOM 0 HE ARG A 74 8.564 -6.165 -5.647 1.00 0.00 H new ATOM 0 HH11 ARG A 74 10.696 -3.350 -5.413 1.00 0.00 H new ATOM 0 HH12 ARG A 74 12.051 -4.170 -6.195 1.00 0.00 H new ATOM 0 HH21 ARG A 74 10.295 -7.196 -6.673 1.00 0.00 H new ATOM 0 HH22 ARG A 74 11.824 -6.342 -6.906 1.00 0.00 H new