USER MOD reduce.3.24.130724 H: found=0, std=0, add=514, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 515 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 18 GLN : amide:sc=-0.00187 K(o=-0.0019,f=-1.1) USER MOD Set 1.2: A 23 LYS NZ :NH3+ 130:sc= 0 (180deg=-0.0463) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl -143:sc= -0.0173 (180deg=-0.795) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.0813 X(o=-0.081,f=-0.005) USER MOD Single : A 34 LYS NZ :NH3+ 165:sc= -0.0301 (180deg=-0.311) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 36:sc= -0.699 USER MOD Single : A 41 GLN : amide:sc= -12.1! C(o=-12!,f=-13!) USER MOD Single : A 45 ASN : amide:sc= -0.0139 X(o=-0.014,f=-0.42) USER MOD Single : A 48 LYS NZ :NH3+ 159:sc= -0.214 (180deg=-0.973) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 MET CE :methyl -117:sc= 0 (180deg=-0.0696) USER MOD Single : A 70 SER OG : rot 180:sc= -0.0344 USER MOD Single : A 71 SER OG : rot 180:sc= -0.132 USER MOD ----------------------------------------------------------------- ATOM 38 N LEU A 16 0.513 4.328 -12.590 1.00 0.00 N ATOM 39 CA LEU A 16 1.958 4.430 -12.445 1.00 0.00 C ATOM 40 C LEU A 16 2.674 3.369 -13.273 1.00 0.00 C ATOM 41 O LEU A 16 2.043 2.485 -13.852 1.00 0.00 O ATOM 42 CB LEU A 16 2.367 4.281 -10.976 1.00 0.00 C ATOM 43 CG LEU A 16 2.155 5.591 -10.214 1.00 0.00 C ATOM 44 CD1 LEU A 16 2.592 5.396 -8.765 1.00 0.00 C ATOM 45 CD2 LEU A 16 2.996 6.710 -10.829 1.00 0.00 C ATOM 0 HA LEU A 16 2.250 5.416 -12.806 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.783 3.487 -10.511 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.414 3.985 -10.914 1.00 0.00 H new ATOM 0 HG LEU A 16 1.101 5.863 -10.267 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.445 6.324 -8.213 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.997 4.604 -8.309 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.646 5.120 -8.737 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.833 7.634 -10.275 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.051 6.440 -10.782 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.704 6.855 -11.869 1.00 0.00 H new ATOM 57 N THR A 17 4.000 3.477 -13.326 1.00 0.00 N ATOM 58 CA THR A 17 4.812 2.533 -14.088 1.00 0.00 C ATOM 59 C THR A 17 4.838 1.173 -13.405 1.00 0.00 C ATOM 60 O THR A 17 3.928 0.828 -12.650 1.00 0.00 O ATOM 61 CB THR A 17 6.241 3.064 -14.230 1.00 0.00 C ATOM 62 OG1 THR A 17 6.840 3.159 -12.945 1.00 0.00 O ATOM 63 CG2 THR A 17 6.213 4.443 -14.887 1.00 0.00 C ATOM 0 H THR A 17 4.533 4.206 -12.852 1.00 0.00 H new ATOM 0 HA THR A 17 4.368 2.420 -15.077 1.00 0.00 H new ATOM 0 HB THR A 17 6.822 2.382 -14.851 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.755 3.497 -13.035 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.231 4.819 -14.987 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.756 4.367 -15.873 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.632 5.128 -14.270 1.00 0.00 H new ATOM 71 N GLN A 18 5.885 0.401 -13.674 1.00 0.00 N ATOM 72 CA GLN A 18 6.016 -0.918 -13.079 1.00 0.00 C ATOM 73 C GLN A 18 6.092 -0.807 -11.563 1.00 0.00 C ATOM 74 O GLN A 18 5.711 -1.733 -10.847 1.00 0.00 O ATOM 75 CB GLN A 18 7.271 -1.608 -13.611 1.00 0.00 C ATOM 76 CG GLN A 18 8.501 -0.779 -13.242 1.00 0.00 C ATOM 77 CD GLN A 18 9.748 -1.396 -13.863 1.00 0.00 C ATOM 78 OE1 GLN A 18 9.683 -1.976 -14.946 1.00 0.00 O ATOM 79 NE2 GLN A 18 10.889 -1.300 -13.239 1.00 0.00 N ATOM 0 H GLN A 18 6.649 0.666 -14.296 1.00 0.00 H new ATOM 0 HA GLN A 18 5.141 -1.511 -13.346 1.00 0.00 H new ATOM 0 HB2 GLN A 18 7.355 -2.610 -13.190 1.00 0.00 H new ATOM 0 HB3 GLN A 18 7.206 -1.721 -14.693 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.378 0.246 -13.593 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.608 -0.734 -12.158 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.940 -0.819 -12.341 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.730 -1.706 -13.649 1.00 0.00 H new ATOM 88 N GLY A 19 6.588 0.328 -11.073 1.00 0.00 N ATOM 89 CA GLY A 19 6.700 0.527 -9.641 1.00 0.00 C ATOM 90 C GLY A 19 7.181 1.935 -9.313 1.00 0.00 C ATOM 91 O GLY A 19 8.104 2.113 -8.526 1.00 0.00 O ATOM 0 H GLY A 19 6.913 1.110 -11.642 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.732 0.352 -9.171 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.394 -0.203 -9.224 1.00 0.00 H new ATOM 95 N GLU A 20 6.551 2.933 -9.923 1.00 0.00 N ATOM 96 CA GLU A 20 6.924 4.318 -9.692 1.00 0.00 C ATOM 97 C GLU A 20 6.799 4.677 -8.217 1.00 0.00 C ATOM 98 O GLU A 20 7.440 5.611 -7.741 1.00 0.00 O ATOM 99 CB GLU A 20 6.034 5.239 -10.522 1.00 0.00 C ATOM 100 CG GLU A 20 6.908 6.220 -11.289 1.00 0.00 C ATOM 101 CD GLU A 20 6.050 7.104 -12.188 1.00 0.00 C ATOM 102 OE1 GLU A 20 5.358 7.959 -11.659 1.00 0.00 O ATOM 103 OE2 GLU A 20 6.098 6.913 -13.391 1.00 0.00 O ATOM 0 H GLU A 20 5.781 2.806 -10.580 1.00 0.00 H new ATOM 0 HA GLU A 20 7.964 4.447 -9.992 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.430 4.653 -11.215 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.343 5.778 -9.874 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.471 6.839 -10.590 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.636 5.675 -11.891 1.00 0.00 H new ATOM 110 N LEU A 21 5.970 3.940 -7.495 1.00 0.00 N ATOM 111 CA LEU A 21 5.785 4.208 -6.076 1.00 0.00 C ATOM 112 C LEU A 21 6.475 3.141 -5.220 1.00 0.00 C ATOM 113 O LEU A 21 6.819 3.390 -4.064 1.00 0.00 O ATOM 114 CB LEU A 21 4.291 4.279 -5.746 1.00 0.00 C ATOM 115 CG LEU A 21 3.670 2.876 -5.791 1.00 0.00 C ATOM 116 CD1 LEU A 21 3.372 2.376 -4.372 1.00 0.00 C ATOM 117 CD2 LEU A 21 2.361 2.925 -6.576 1.00 0.00 C ATOM 0 H LEU A 21 5.421 3.162 -7.861 1.00 0.00 H new ATOM 0 HA LEU A 21 6.244 5.169 -5.845 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.150 4.715 -4.757 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.785 4.932 -6.457 1.00 0.00 H new ATOM 0 HG LEU A 21 4.376 2.199 -6.272 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.932 1.380 -4.422 1.00 0.00 H new ATOM 0 HD12 LEU A 21 4.298 2.335 -3.799 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.674 3.057 -3.885 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.919 1.929 -6.609 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.670 3.613 -6.089 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.558 3.268 -7.592 1.00 0.00 H new ATOM 129 N MET A 22 6.676 1.957 -5.806 1.00 0.00 N ATOM 130 CA MET A 22 7.317 0.836 -5.106 1.00 0.00 C ATOM 131 C MET A 22 8.763 1.120 -4.743 1.00 0.00 C ATOM 132 O MET A 22 9.172 0.960 -3.594 1.00 0.00 O ATOM 133 CB MET A 22 7.266 -0.400 -6.015 1.00 0.00 C ATOM 134 CG MET A 22 8.505 -1.268 -5.799 1.00 0.00 C ATOM 135 SD MET A 22 8.254 -2.892 -6.561 1.00 0.00 S ATOM 136 CE MET A 22 9.094 -2.555 -8.130 1.00 0.00 C ATOM 0 H MET A 22 6.404 1.748 -6.767 1.00 0.00 H new ATOM 0 HA MET A 22 6.775 0.673 -4.175 1.00 0.00 H new ATOM 0 HB2 MET A 22 6.367 -0.979 -5.804 1.00 0.00 H new ATOM 0 HB3 MET A 22 7.208 -0.090 -7.058 1.00 0.00 H new ATOM 0 HG2 MET A 22 9.380 -0.784 -6.232 1.00 0.00 H new ATOM 0 HG3 MET A 22 8.699 -1.382 -4.733 1.00 0.00 H new ATOM 0 HE1 MET A 22 8.563 -3.053 -8.941 1.00 0.00 H new ATOM 0 HE2 MET A 22 9.108 -1.480 -8.312 1.00 0.00 H new ATOM 0 HE3 MET A 22 10.117 -2.928 -8.082 1.00 0.00 H new ATOM 146 N LYS A 23 9.532 1.522 -5.729 1.00 0.00 N ATOM 147 CA LYS A 23 10.940 1.801 -5.509 1.00 0.00 C ATOM 148 C LYS A 23 11.116 3.224 -5.006 1.00 0.00 C ATOM 149 O LYS A 23 12.199 3.797 -5.102 1.00 0.00 O ATOM 150 CB LYS A 23 11.720 1.583 -6.812 1.00 0.00 C ATOM 151 CG LYS A 23 11.070 2.377 -7.950 1.00 0.00 C ATOM 152 CD LYS A 23 10.970 1.506 -9.203 1.00 0.00 C ATOM 153 CE LYS A 23 10.670 2.390 -10.415 1.00 0.00 C ATOM 154 NZ LYS A 23 10.221 1.537 -11.552 1.00 0.00 N ATOM 0 H LYS A 23 9.213 1.664 -6.687 1.00 0.00 H new ATOM 0 HA LYS A 23 11.330 1.120 -4.752 1.00 0.00 H new ATOM 0 HB2 LYS A 23 12.755 1.898 -6.683 1.00 0.00 H new ATOM 0 HB3 LYS A 23 11.738 0.522 -7.062 1.00 0.00 H new ATOM 0 HG2 LYS A 23 10.077 2.713 -7.650 1.00 0.00 H new ATOM 0 HG3 LYS A 23 11.657 3.270 -8.163 1.00 0.00 H new ATOM 0 HD2 LYS A 23 11.903 0.963 -9.357 1.00 0.00 H new ATOM 0 HD3 LYS A 23 10.184 0.761 -9.079 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.898 3.118 -10.166 1.00 0.00 H new ATOM 0 HE3 LYS A 23 11.560 2.953 -10.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.340 1.923 -11.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 10.956 1.524 -12.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.053 0.568 -11.214 1.00 0.00 H new ATOM 168 N LEU A 24 10.035 3.794 -4.476 1.00 0.00 N ATOM 169 CA LEU A 24 10.072 5.156 -3.965 1.00 0.00 C ATOM 170 C LEU A 24 9.728 5.188 -2.486 1.00 0.00 C ATOM 171 O LEU A 24 10.277 5.990 -1.732 1.00 0.00 O ATOM 172 CB LEU A 24 9.065 6.030 -4.708 1.00 0.00 C ATOM 173 CG LEU A 24 9.599 6.438 -6.088 1.00 0.00 C ATOM 174 CD1 LEU A 24 10.894 7.226 -5.931 1.00 0.00 C ATOM 175 CD2 LEU A 24 9.866 5.193 -6.926 1.00 0.00 C ATOM 0 H LEU A 24 9.129 3.334 -4.391 1.00 0.00 H new ATOM 0 HA LEU A 24 11.083 5.535 -4.116 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.125 5.490 -4.824 1.00 0.00 H new ATOM 0 HB3 LEU A 24 8.849 6.922 -4.120 1.00 0.00 H new ATOM 0 HG LEU A 24 8.855 7.060 -6.585 1.00 0.00 H new ATOM 0 HD11 LEU A 24 11.267 7.512 -6.914 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.705 8.122 -5.340 1.00 0.00 H new ATOM 0 HD13 LEU A 24 11.637 6.608 -5.427 1.00 0.00 H new ATOM 0 HD21 LEU A 24 10.245 5.488 -7.905 1.00 0.00 H new ATOM 0 HD22 LEU A 24 10.605 4.568 -6.424 1.00 0.00 H new ATOM 0 HD23 LEU A 24 8.940 4.632 -7.049 1.00 0.00 H new ATOM 187 N ILE A 25 8.802 4.328 -2.073 1.00 0.00 N ATOM 188 CA ILE A 25 8.396 4.304 -0.675 1.00 0.00 C ATOM 189 C ILE A 25 9.588 3.990 0.231 1.00 0.00 C ATOM 190 O ILE A 25 9.797 4.643 1.255 1.00 0.00 O ATOM 191 CB ILE A 25 7.295 3.251 -0.458 1.00 0.00 C ATOM 192 CG1 ILE A 25 7.606 1.987 -1.269 1.00 0.00 C ATOM 193 CG2 ILE A 25 5.943 3.803 -0.915 1.00 0.00 C ATOM 194 CD1 ILE A 25 6.811 0.806 -0.706 1.00 0.00 C ATOM 0 H ILE A 25 8.328 3.653 -2.673 1.00 0.00 H new ATOM 0 HA ILE A 25 8.009 5.290 -0.419 1.00 0.00 H new ATOM 0 HB ILE A 25 7.257 3.009 0.604 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.351 2.143 -2.317 1.00 0.00 H new ATOM 0 HG13 ILE A 25 8.674 1.771 -1.230 1.00 0.00 H new ATOM 0 HG21 ILE A 25 5.171 3.050 -0.757 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.702 4.697 -0.340 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.992 4.056 -1.974 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.034 -0.091 -1.284 1.00 0.00 H new ATOM 0 HD12 ILE A 25 7.088 0.645 0.336 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.745 1.022 -0.768 1.00 0.00 H new ATOM 206 N LYS A 26 10.377 3.001 -0.160 1.00 0.00 N ATOM 207 CA LYS A 26 11.545 2.614 0.625 1.00 0.00 C ATOM 208 C LYS A 26 12.743 3.501 0.308 1.00 0.00 C ATOM 209 O LYS A 26 13.681 3.597 1.090 1.00 0.00 O ATOM 210 CB LYS A 26 11.904 1.154 0.340 1.00 0.00 C ATOM 211 CG LYS A 26 11.601 0.817 -1.123 1.00 0.00 C ATOM 212 CD LYS A 26 12.680 -0.115 -1.680 1.00 0.00 C ATOM 213 CE LYS A 26 13.913 0.705 -2.072 1.00 0.00 C ATOM 214 NZ LYS A 26 14.900 -0.177 -2.754 1.00 0.00 N ATOM 0 H LYS A 26 10.234 2.454 -1.009 1.00 0.00 H new ATOM 0 HA LYS A 26 11.296 2.735 1.679 1.00 0.00 H new ATOM 0 HB2 LYS A 26 12.960 0.983 0.550 1.00 0.00 H new ATOM 0 HB3 LYS A 26 11.337 0.496 0.998 1.00 0.00 H new ATOM 0 HG2 LYS A 26 10.623 0.342 -1.200 1.00 0.00 H new ATOM 0 HG3 LYS A 26 11.558 1.732 -1.714 1.00 0.00 H new ATOM 0 HD2 LYS A 26 12.950 -0.863 -0.934 1.00 0.00 H new ATOM 0 HD3 LYS A 26 12.298 -0.653 -2.547 1.00 0.00 H new ATOM 0 HE2 LYS A 26 13.624 1.523 -2.732 1.00 0.00 H new ATOM 0 HE3 LYS A 26 14.362 1.153 -1.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 15.737 0.380 -3.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 15.184 -0.943 -2.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 14.469 -0.584 -3.608 1.00 0.00 H new ATOM 228 N GLU A 27 12.705 4.139 -0.845 1.00 0.00 N ATOM 229 CA GLU A 27 13.796 5.008 -1.265 1.00 0.00 C ATOM 230 C GLU A 27 13.849 6.249 -0.395 1.00 0.00 C ATOM 231 O GLU A 27 14.925 6.708 -0.014 1.00 0.00 O ATOM 232 CB GLU A 27 13.596 5.426 -2.716 1.00 0.00 C ATOM 233 CG GLU A 27 14.852 6.129 -3.229 1.00 0.00 C ATOM 234 CD GLU A 27 15.998 5.129 -3.334 1.00 0.00 C ATOM 235 OE1 GLU A 27 17.110 5.557 -3.597 1.00 0.00 O ATOM 236 OE2 GLU A 27 15.747 3.949 -3.156 1.00 0.00 O ATOM 0 H GLU A 27 11.934 4.075 -1.509 1.00 0.00 H new ATOM 0 HA GLU A 27 14.732 4.459 -1.165 1.00 0.00 H new ATOM 0 HB2 GLU A 27 13.381 4.551 -3.330 1.00 0.00 H new ATOM 0 HB3 GLU A 27 12.737 6.091 -2.797 1.00 0.00 H new ATOM 0 HG2 GLU A 27 14.657 6.576 -4.204 1.00 0.00 H new ATOM 0 HG3 GLU A 27 15.126 6.941 -2.555 1.00 0.00 H new ATOM 243 N ILE A 28 12.680 6.795 -0.089 1.00 0.00 N ATOM 244 CA ILE A 28 12.608 7.987 0.734 1.00 0.00 C ATOM 245 C ILE A 28 12.476 7.610 2.201 1.00 0.00 C ATOM 246 O ILE A 28 13.091 8.227 3.064 1.00 0.00 O ATOM 247 CB ILE A 28 11.426 8.868 0.306 1.00 0.00 C ATOM 248 CG1 ILE A 28 10.113 8.089 0.425 1.00 0.00 C ATOM 249 CG2 ILE A 28 11.616 9.306 -1.147 1.00 0.00 C ATOM 250 CD1 ILE A 28 9.294 8.645 1.592 1.00 0.00 C ATOM 0 H ILE A 28 11.777 6.433 -0.397 1.00 0.00 H new ATOM 0 HA ILE A 28 13.530 8.553 0.599 1.00 0.00 H new ATOM 0 HB ILE A 28 11.386 9.741 0.957 1.00 0.00 H new ATOM 0 HG12 ILE A 28 9.545 8.168 -0.502 1.00 0.00 H new ATOM 0 HG13 ILE A 28 10.319 7.030 0.583 1.00 0.00 H new ATOM 0 HG21 ILE A 28 10.777 9.932 -1.451 1.00 0.00 H new ATOM 0 HG22 ILE A 28 12.543 9.873 -1.238 1.00 0.00 H new ATOM 0 HG23 ILE A 28 11.664 8.426 -1.789 1.00 0.00 H new ATOM 0 HD11 ILE A 28 8.359 8.091 1.677 1.00 0.00 H new ATOM 0 HD12 ILE A 28 9.862 8.543 2.517 1.00 0.00 H new ATOM 0 HD13 ILE A 28 9.076 9.698 1.415 1.00 0.00 H new ATOM 262 N VAL A 29 11.682 6.584 2.485 1.00 0.00 N ATOM 263 CA VAL A 29 11.498 6.157 3.860 1.00 0.00 C ATOM 264 C VAL A 29 12.812 5.678 4.461 1.00 0.00 C ATOM 265 O VAL A 29 13.115 5.971 5.617 1.00 0.00 O ATOM 266 CB VAL A 29 10.468 5.037 3.938 1.00 0.00 C ATOM 267 CG1 VAL A 29 10.396 4.542 5.379 1.00 0.00 C ATOM 268 CG2 VAL A 29 9.101 5.572 3.508 1.00 0.00 C ATOM 0 H VAL A 29 11.165 6.043 1.792 1.00 0.00 H new ATOM 0 HA VAL A 29 11.141 7.015 4.429 1.00 0.00 H new ATOM 0 HB VAL A 29 10.753 4.218 3.278 1.00 0.00 H new ATOM 0 HG11 VAL A 29 9.662 3.739 5.452 1.00 0.00 H new ATOM 0 HG12 VAL A 29 11.373 4.169 5.685 1.00 0.00 H new ATOM 0 HG13 VAL A 29 10.101 5.364 6.032 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.363 4.772 3.563 1.00 0.00 H new ATOM 0 HG22 VAL A 29 8.804 6.386 4.170 1.00 0.00 H new ATOM 0 HG23 VAL A 29 9.160 5.941 2.484 1.00 0.00 H new ATOM 278 N GLU A 30 13.581 4.926 3.682 1.00 0.00 N ATOM 279 CA GLU A 30 14.848 4.401 4.172 1.00 0.00 C ATOM 280 C GLU A 30 15.911 5.491 4.165 1.00 0.00 C ATOM 281 O GLU A 30 17.079 5.234 4.460 1.00 0.00 O ATOM 282 CB GLU A 30 15.301 3.232 3.295 1.00 0.00 C ATOM 283 CG GLU A 30 14.170 2.200 3.193 1.00 0.00 C ATOM 284 CD GLU A 30 14.145 1.318 4.435 1.00 0.00 C ATOM 285 OE1 GLU A 30 13.115 0.713 4.685 1.00 0.00 O ATOM 286 OE2 GLU A 30 15.156 1.253 5.112 1.00 0.00 O ATOM 0 H GLU A 30 13.353 4.669 2.722 1.00 0.00 H new ATOM 0 HA GLU A 30 14.709 4.051 5.195 1.00 0.00 H new ATOM 0 HB2 GLU A 30 15.570 3.592 2.302 1.00 0.00 H new ATOM 0 HB3 GLU A 30 16.192 2.770 3.719 1.00 0.00 H new ATOM 0 HG2 GLU A 30 13.213 2.709 3.081 1.00 0.00 H new ATOM 0 HG3 GLU A 30 14.309 1.584 2.304 1.00 0.00 H new ATOM 293 N ASN A 31 15.508 6.708 3.808 1.00 0.00 N ATOM 294 CA ASN A 31 16.451 7.814 3.757 1.00 0.00 C ATOM 295 C ASN A 31 15.911 9.046 4.479 1.00 0.00 C ATOM 296 O ASN A 31 16.570 10.085 4.527 1.00 0.00 O ATOM 297 CB ASN A 31 16.745 8.160 2.300 1.00 0.00 C ATOM 298 CG ASN A 31 18.250 8.166 2.056 1.00 0.00 C ATOM 299 OD1 ASN A 31 18.799 9.157 1.576 1.00 0.00 O ATOM 300 ND2 ASN A 31 18.951 7.108 2.357 1.00 0.00 N ATOM 0 H ASN A 31 14.550 6.948 3.554 1.00 0.00 H new ATOM 0 HA ASN A 31 17.366 7.505 4.262 1.00 0.00 H new ATOM 0 HB2 ASN A 31 16.265 7.435 1.642 1.00 0.00 H new ATOM 0 HB3 ASN A 31 16.326 9.137 2.058 1.00 0.00 H new ATOM 0 HD21 ASN A 31 19.958 7.100 2.195 1.00 0.00 H new ATOM 0 HD22 ASN A 31 18.492 6.288 2.755 1.00 0.00 H new ATOM 307 N GLU A 32 14.708 8.934 5.031 1.00 0.00 N ATOM 308 CA GLU A 32 14.092 10.050 5.738 1.00 0.00 C ATOM 309 C GLU A 32 14.430 10.015 7.216 1.00 0.00 C ATOM 310 O GLU A 32 15.560 10.305 7.609 1.00 0.00 O ATOM 311 CB GLU A 32 12.577 9.996 5.539 1.00 0.00 C ATOM 312 CG GLU A 32 12.189 10.676 4.226 1.00 0.00 C ATOM 313 CD GLU A 32 12.194 12.189 4.402 1.00 0.00 C ATOM 314 OE1 GLU A 32 12.306 12.881 3.404 1.00 0.00 O ATOM 315 OE2 GLU A 32 12.072 12.635 5.531 1.00 0.00 O ATOM 0 H GLU A 32 14.142 8.086 5.003 1.00 0.00 H new ATOM 0 HA GLU A 32 14.483 10.983 5.331 1.00 0.00 H new ATOM 0 HB2 GLU A 32 12.241 8.959 5.532 1.00 0.00 H new ATOM 0 HB3 GLU A 32 12.076 10.488 6.373 1.00 0.00 H new ATOM 0 HG2 GLU A 32 12.887 10.391 3.439 1.00 0.00 H new ATOM 0 HG3 GLU A 32 11.200 10.341 3.912 1.00 0.00 H new ATOM 322 N ASP A 33 13.446 9.670 8.035 1.00 0.00 N ATOM 323 CA ASP A 33 13.658 9.615 9.462 1.00 0.00 C ATOM 324 C ASP A 33 13.368 8.229 9.993 1.00 0.00 C ATOM 325 O ASP A 33 12.215 7.847 10.185 1.00 0.00 O ATOM 326 CB ASP A 33 12.757 10.621 10.163 1.00 0.00 C ATOM 327 CG ASP A 33 13.129 10.709 11.634 1.00 0.00 C ATOM 328 OD1 ASP A 33 12.588 11.564 12.313 1.00 0.00 O ATOM 329 OD2 ASP A 33 13.955 9.920 12.056 1.00 0.00 O ATOM 0 H ASP A 33 12.503 9.427 7.732 1.00 0.00 H new ATOM 0 HA ASP A 33 14.702 9.859 9.660 1.00 0.00 H new ATOM 0 HB2 ASP A 33 12.856 11.600 9.694 1.00 0.00 H new ATOM 0 HB3 ASP A 33 11.714 10.322 10.060 1.00 0.00 H new ATOM 334 N LYS A 34 14.425 7.492 10.242 1.00 0.00 N ATOM 335 CA LYS A 34 14.285 6.144 10.770 1.00 0.00 C ATOM 336 C LYS A 34 13.562 6.183 12.111 1.00 0.00 C ATOM 337 O LYS A 34 12.764 5.304 12.417 1.00 0.00 O ATOM 338 CB LYS A 34 15.660 5.493 10.943 1.00 0.00 C ATOM 339 CG LYS A 34 16.273 5.208 9.570 1.00 0.00 C ATOM 340 CD LYS A 34 17.639 4.543 9.752 1.00 0.00 C ATOM 341 CE LYS A 34 18.214 4.168 8.385 1.00 0.00 C ATOM 342 NZ LYS A 34 18.501 5.408 7.612 1.00 0.00 N ATOM 0 H LYS A 34 15.387 7.795 10.091 1.00 0.00 H new ATOM 0 HA LYS A 34 13.702 5.553 10.064 1.00 0.00 H new ATOM 0 HB2 LYS A 34 16.315 6.151 11.515 1.00 0.00 H new ATOM 0 HB3 LYS A 34 15.566 4.566 11.509 1.00 0.00 H new ATOM 0 HG2 LYS A 34 15.614 4.559 8.993 1.00 0.00 H new ATOM 0 HG3 LYS A 34 16.380 6.135 9.007 1.00 0.00 H new ATOM 0 HD2 LYS A 34 18.318 5.220 10.270 1.00 0.00 H new ATOM 0 HD3 LYS A 34 17.541 3.653 10.373 1.00 0.00 H new ATOM 0 HE2 LYS A 34 19.126 3.585 8.510 1.00 0.00 H new ATOM 0 HE3 LYS A 34 17.507 3.542 7.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 19.115 5.179 6.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 17.609 5.814 7.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 18.979 6.097 8.227 1.00 0.00 H new ATOM 356 N ARG A 35 13.852 7.215 12.895 1.00 0.00 N ATOM 357 CA ARG A 35 13.237 7.393 14.211 1.00 0.00 C ATOM 358 C ARG A 35 11.739 7.641 14.082 1.00 0.00 C ATOM 359 O ARG A 35 10.947 7.237 14.933 1.00 0.00 O ATOM 360 CB ARG A 35 13.881 8.587 14.894 1.00 0.00 C ATOM 361 CG ARG A 35 15.329 8.255 15.219 1.00 0.00 C ATOM 362 CD ARG A 35 16.003 9.520 15.709 1.00 0.00 C ATOM 363 NE ARG A 35 17.409 9.266 16.010 1.00 0.00 N ATOM 364 CZ ARG A 35 17.787 8.797 17.195 1.00 0.00 C ATOM 365 NH1 ARG A 35 16.894 8.545 18.113 1.00 0.00 N ATOM 366 NH2 ARG A 35 19.051 8.583 17.440 1.00 0.00 N ATOM 0 H ARG A 35 14.514 7.948 12.642 1.00 0.00 H new ATOM 0 HA ARG A 35 13.389 6.486 14.797 1.00 0.00 H new ATOM 0 HB2 ARG A 35 13.833 9.462 14.246 1.00 0.00 H new ATOM 0 HB3 ARG A 35 13.339 8.836 15.806 1.00 0.00 H new ATOM 0 HG2 ARG A 35 15.379 7.477 15.981 1.00 0.00 H new ATOM 0 HG3 ARG A 35 15.839 7.870 14.336 1.00 0.00 H new ATOM 0 HD2 ARG A 35 15.922 10.299 14.951 1.00 0.00 H new ATOM 0 HD3 ARG A 35 15.495 9.888 16.600 1.00 0.00 H new ATOM 0 HE ARG A 35 18.115 9.452 15.297 1.00 0.00 H new ATOM 0 HH11 ARG A 35 15.906 8.708 17.921 1.00 0.00 H new ATOM 0 HH12 ARG A 35 17.185 8.185 19.022 1.00 0.00 H new ATOM 0 HH21 ARG A 35 19.749 8.776 16.722 1.00 0.00 H new ATOM 0 HH22 ARG A 35 19.340 8.223 18.349 1.00 0.00 H new ATOM 380 N LYS A 36 11.372 8.320 13.013 1.00 0.00 N ATOM 381 CA LYS A 36 9.973 8.645 12.751 1.00 0.00 C ATOM 382 C LYS A 36 9.553 8.114 11.386 1.00 0.00 C ATOM 383 O LYS A 36 9.520 8.859 10.408 1.00 0.00 O ATOM 384 CB LYS A 36 9.766 10.159 12.791 1.00 0.00 C ATOM 385 CG LYS A 36 10.303 10.708 14.112 1.00 0.00 C ATOM 386 CD LYS A 36 10.259 12.236 14.086 1.00 0.00 C ATOM 387 CE LYS A 36 11.222 12.795 15.136 1.00 0.00 C ATOM 388 NZ LYS A 36 11.380 14.262 14.933 1.00 0.00 N ATOM 0 H LYS A 36 12.022 8.661 12.305 1.00 0.00 H new ATOM 0 HA LYS A 36 9.362 8.176 13.522 1.00 0.00 H new ATOM 0 HB2 LYS A 36 10.280 10.630 11.953 1.00 0.00 H new ATOM 0 HB3 LYS A 36 8.707 10.395 12.690 1.00 0.00 H new ATOM 0 HG2 LYS A 36 9.708 10.331 14.943 1.00 0.00 H new ATOM 0 HG3 LYS A 36 11.326 10.366 14.271 1.00 0.00 H new ATOM 0 HD2 LYS A 36 10.533 12.601 13.096 1.00 0.00 H new ATOM 0 HD3 LYS A 36 9.246 12.584 14.285 1.00 0.00 H new ATOM 0 HE2 LYS A 36 10.841 12.594 16.138 1.00 0.00 H new ATOM 0 HE3 LYS A 36 12.190 12.300 15.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 12.034 14.643 15.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 11.761 14.442 13.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 10.455 14.727 15.029 1.00 0.00 H new ATOM 402 N PRO A 37 9.256 6.846 11.295 1.00 0.00 N ATOM 403 CA PRO A 37 8.853 6.204 10.015 1.00 0.00 C ATOM 404 C PRO A 37 7.461 6.626 9.555 1.00 0.00 C ATOM 405 O PRO A 37 6.713 7.255 10.305 1.00 0.00 O ATOM 406 CB PRO A 37 8.915 4.715 10.325 1.00 0.00 C ATOM 407 CG PRO A 37 8.661 4.621 11.781 1.00 0.00 C ATOM 408 CD PRO A 37 9.264 5.875 12.402 1.00 0.00 C ATOM 0 HA PRO A 37 9.503 6.496 9.190 1.00 0.00 H new ATOM 0 HB2 PRO A 37 8.168 4.161 9.757 1.00 0.00 H new ATOM 0 HB3 PRO A 37 9.888 4.297 10.065 1.00 0.00 H new ATOM 0 HG2 PRO A 37 7.592 4.561 11.986 1.00 0.00 H new ATOM 0 HG3 PRO A 37 9.117 3.723 12.198 1.00 0.00 H new ATOM 0 HD2 PRO A 37 8.674 6.227 13.249 1.00 0.00 H new ATOM 0 HD3 PRO A 37 10.274 5.695 12.770 1.00 0.00 H new ATOM 416 N TYR A 38 7.129 6.296 8.309 1.00 0.00 N ATOM 417 CA TYR A 38 5.835 6.665 7.742 1.00 0.00 C ATOM 418 C TYR A 38 4.885 5.473 7.718 1.00 0.00 C ATOM 419 O TYR A 38 5.313 4.320 7.777 1.00 0.00 O ATOM 420 CB TYR A 38 6.030 7.171 6.317 1.00 0.00 C ATOM 421 CG TYR A 38 6.956 8.359 6.338 1.00 0.00 C ATOM 422 CD1 TYR A 38 8.340 8.160 6.315 1.00 0.00 C ATOM 423 CD2 TYR A 38 6.434 9.656 6.373 1.00 0.00 C ATOM 424 CE1 TYR A 38 9.207 9.256 6.331 1.00 0.00 C ATOM 425 CE2 TYR A 38 7.301 10.757 6.390 1.00 0.00 C ATOM 426 CZ TYR A 38 8.689 10.556 6.367 1.00 0.00 C ATOM 427 OH TYR A 38 9.544 11.640 6.383 1.00 0.00 O ATOM 0 H TYR A 38 7.736 5.776 7.675 1.00 0.00 H new ATOM 0 HA TYR A 38 5.401 7.446 8.366 1.00 0.00 H new ATOM 0 HB2 TYR A 38 6.446 6.381 5.691 1.00 0.00 H new ATOM 0 HB3 TYR A 38 5.070 7.450 5.882 1.00 0.00 H new ATOM 0 HD1 TYR A 38 8.740 7.157 6.285 1.00 0.00 H new ATOM 0 HD2 TYR A 38 5.365 9.809 6.387 1.00 0.00 H new ATOM 0 HE1 TYR A 38 10.276 9.100 6.316 1.00 0.00 H new ATOM 0 HE2 TYR A 38 6.901 11.760 6.421 1.00 0.00 H new ATOM 0 HH TYR A 38 9.021 12.469 6.407 1.00 0.00 H new ATOM 437 N SER A 39 3.593 5.764 7.618 1.00 0.00 N ATOM 438 CA SER A 39 2.582 4.716 7.570 1.00 0.00 C ATOM 439 C SER A 39 1.814 4.795 6.266 1.00 0.00 C ATOM 440 O SER A 39 1.560 5.890 5.765 1.00 0.00 O ATOM 441 CB SER A 39 1.614 4.832 8.748 1.00 0.00 C ATOM 442 OG SER A 39 0.347 4.326 8.353 1.00 0.00 O ATOM 0 H SER A 39 3.223 6.713 7.569 1.00 0.00 H new ATOM 0 HA SER A 39 3.089 3.753 7.635 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.993 4.273 9.604 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.524 5.872 9.061 1.00 0.00 H new ATOM 0 HG SER A 39 0.473 3.564 7.749 1.00 0.00 H new ATOM 448 N ASP A 40 1.471 3.622 5.722 1.00 0.00 N ATOM 449 CA ASP A 40 0.753 3.527 4.460 1.00 0.00 C ATOM 450 C ASP A 40 0.018 4.819 4.148 1.00 0.00 C ATOM 451 O ASP A 40 0.140 5.363 3.057 1.00 0.00 O ATOM 452 CB ASP A 40 -0.236 2.365 4.508 1.00 0.00 C ATOM 453 CG ASP A 40 -1.213 2.549 5.666 1.00 0.00 C ATOM 454 OD1 ASP A 40 -2.253 1.909 5.645 1.00 0.00 O ATOM 455 OD2 ASP A 40 -0.907 3.323 6.559 1.00 0.00 O ATOM 0 H ASP A 40 1.685 2.720 6.147 1.00 0.00 H new ATOM 0 HA ASP A 40 1.481 3.350 3.669 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.783 2.305 3.567 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.303 1.424 4.624 1.00 0.00 H new ATOM 460 N GLN A 41 -0.717 5.325 5.118 1.00 0.00 N ATOM 461 CA GLN A 41 -1.433 6.558 4.948 1.00 0.00 C ATOM 462 C GLN A 41 -0.466 7.678 4.646 1.00 0.00 C ATOM 463 O GLN A 41 -0.467 8.237 3.559 1.00 0.00 O ATOM 464 CB GLN A 41 -2.159 6.852 6.246 1.00 0.00 C ATOM 465 CG GLN A 41 -2.796 8.228 6.216 1.00 0.00 C ATOM 466 CD GLN A 41 -1.765 9.344 6.357 1.00 0.00 C ATOM 467 OE1 GLN A 41 -1.143 9.483 7.407 1.00 0.00 O ATOM 468 NE2 GLN A 41 -1.548 10.155 5.356 1.00 0.00 N ATOM 0 H GLN A 41 -0.830 4.893 6.035 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.138 6.476 4.121 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -2.926 6.096 6.416 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -1.460 6.790 7.080 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -3.340 8.354 5.280 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -3.526 8.306 7.022 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -2.065 10.039 4.484 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -0.862 10.904 5.446 1.00 0.00 H new ATOM 477 N GLU A 42 0.337 8.016 5.642 1.00 0.00 N ATOM 478 CA GLU A 42 1.291 9.105 5.502 1.00 0.00 C ATOM 479 C GLU A 42 2.055 9.013 4.185 1.00 0.00 C ATOM 480 O GLU A 42 2.068 9.961 3.398 1.00 0.00 O ATOM 481 CB GLU A 42 2.293 9.086 6.656 1.00 0.00 C ATOM 482 CG GLU A 42 1.603 9.416 7.980 1.00 0.00 C ATOM 483 CD GLU A 42 2.626 9.385 9.114 1.00 0.00 C ATOM 484 OE1 GLU A 42 3.788 9.143 8.829 1.00 0.00 O ATOM 485 OE2 GLU A 42 2.234 9.606 10.247 1.00 0.00 O ATOM 0 H GLU A 42 0.348 7.555 6.552 1.00 0.00 H new ATOM 0 HA GLU A 42 0.724 10.036 5.516 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.762 8.104 6.720 1.00 0.00 H new ATOM 0 HB3 GLU A 42 3.088 9.807 6.465 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.138 10.400 7.924 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.807 8.698 8.175 1.00 0.00 H new ATOM 492 N ILE A 43 2.682 7.871 3.950 1.00 0.00 N ATOM 493 CA ILE A 43 3.449 7.670 2.720 1.00 0.00 C ATOM 494 C ILE A 43 2.568 7.959 1.516 1.00 0.00 C ATOM 495 O ILE A 43 3.011 8.553 0.538 1.00 0.00 O ATOM 496 CB ILE A 43 3.989 6.235 2.626 1.00 0.00 C ATOM 497 CG1 ILE A 43 3.457 5.411 3.796 1.00 0.00 C ATOM 498 CG2 ILE A 43 5.518 6.267 2.672 1.00 0.00 C ATOM 499 CD1 ILE A 43 3.970 3.973 3.719 1.00 0.00 C ATOM 0 H ILE A 43 2.679 7.073 4.585 1.00 0.00 H new ATOM 0 HA ILE A 43 4.297 8.354 2.735 1.00 0.00 H new ATOM 0 HB ILE A 43 3.662 5.782 1.690 1.00 0.00 H new ATOM 0 HG12 ILE A 43 3.768 5.864 4.738 1.00 0.00 H new ATOM 0 HG13 ILE A 43 2.367 5.415 3.785 1.00 0.00 H new ATOM 0 HG21 ILE A 43 5.905 5.250 2.606 1.00 0.00 H new ATOM 0 HG22 ILE A 43 5.895 6.854 1.835 1.00 0.00 H new ATOM 0 HG23 ILE A 43 5.844 6.719 3.609 1.00 0.00 H new ATOM 0 HD11 ILE A 43 3.580 3.402 4.561 1.00 0.00 H new ATOM 0 HD12 ILE A 43 3.637 3.517 2.786 1.00 0.00 H new ATOM 0 HD13 ILE A 43 5.059 3.973 3.754 1.00 0.00 H new ATOM 511 N ALA A 44 1.316 7.545 1.603 1.00 0.00 N ATOM 512 CA ALA A 44 0.373 7.777 0.505 1.00 0.00 C ATOM 513 C ALA A 44 0.103 9.267 0.340 1.00 0.00 C ATOM 514 O ALA A 44 -0.171 9.741 -0.760 1.00 0.00 O ATOM 515 CB ALA A 44 -0.948 7.045 0.766 1.00 0.00 C ATOM 0 H ALA A 44 0.926 7.053 2.407 1.00 0.00 H new ATOM 0 HA ALA A 44 0.820 7.390 -0.411 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -1.635 7.229 -0.060 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -0.760 5.975 0.850 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -1.389 7.410 1.693 1.00 0.00 H new ATOM 521 N ASN A 45 0.157 9.993 1.447 1.00 0.00 N ATOM 522 CA ASN A 45 -0.109 11.430 1.422 1.00 0.00 C ATOM 523 C ASN A 45 1.024 12.201 0.756 1.00 0.00 C ATOM 524 O ASN A 45 0.793 13.019 -0.129 1.00 0.00 O ATOM 525 CB ASN A 45 -0.304 11.952 2.845 1.00 0.00 C ATOM 526 CG ASN A 45 -0.603 13.449 2.812 1.00 0.00 C ATOM 527 OD1 ASN A 45 -1.499 13.887 2.089 1.00 0.00 O ATOM 528 ND2 ASN A 45 0.099 14.267 3.549 1.00 0.00 N ATOM 0 H ASN A 45 0.380 9.618 2.369 1.00 0.00 H new ATOM 0 HA ASN A 45 -1.018 11.584 0.840 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -1.123 11.419 3.328 1.00 0.00 H new ATOM 0 HB3 ASN A 45 0.592 11.764 3.437 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -0.095 15.268 3.526 1.00 0.00 H new ATOM 0 HD22 ASN A 45 0.841 13.905 4.148 1.00 0.00 H new ATOM 535 N ILE A 46 2.245 11.937 1.189 1.00 0.00 N ATOM 536 CA ILE A 46 3.409 12.617 0.627 1.00 0.00 C ATOM 537 C ILE A 46 3.613 12.210 -0.826 1.00 0.00 C ATOM 538 O ILE A 46 4.018 13.016 -1.660 1.00 0.00 O ATOM 539 CB ILE A 46 4.654 12.288 1.438 1.00 0.00 C ATOM 540 CG1 ILE A 46 4.385 12.572 2.915 1.00 0.00 C ATOM 541 CG2 ILE A 46 5.810 13.167 0.964 1.00 0.00 C ATOM 542 CD1 ILE A 46 4.745 11.337 3.731 1.00 0.00 C ATOM 0 H ILE A 46 2.460 11.262 1.923 1.00 0.00 H new ATOM 0 HA ILE A 46 3.233 13.692 0.668 1.00 0.00 H new ATOM 0 HB ILE A 46 4.909 11.237 1.305 1.00 0.00 H new ATOM 0 HG12 ILE A 46 4.973 13.427 3.247 1.00 0.00 H new ATOM 0 HG13 ILE A 46 3.336 12.829 3.064 1.00 0.00 H new ATOM 0 HG21 ILE A 46 6.704 12.935 1.542 1.00 0.00 H new ATOM 0 HG22 ILE A 46 6.002 12.978 -0.092 1.00 0.00 H new ATOM 0 HG23 ILE A 46 5.550 14.216 1.103 1.00 0.00 H new ATOM 0 HD11 ILE A 46 4.556 11.531 4.787 1.00 0.00 H new ATOM 0 HD12 ILE A 46 4.137 10.494 3.402 1.00 0.00 H new ATOM 0 HD13 ILE A 46 5.800 11.101 3.588 1.00 0.00 H new ATOM 554 N LEU A 47 3.333 10.946 -1.115 1.00 0.00 N ATOM 555 CA LEU A 47 3.489 10.422 -2.462 1.00 0.00 C ATOM 556 C LEU A 47 2.600 11.174 -3.436 1.00 0.00 C ATOM 557 O LEU A 47 2.934 11.324 -4.609 1.00 0.00 O ATOM 558 CB LEU A 47 3.150 8.934 -2.486 1.00 0.00 C ATOM 559 CG LEU A 47 4.428 8.090 -2.350 1.00 0.00 C ATOM 560 CD1 LEU A 47 5.367 8.678 -1.292 1.00 0.00 C ATOM 561 CD2 LEU A 47 4.047 6.663 -1.953 1.00 0.00 C ATOM 0 H LEU A 47 2.997 10.266 -0.433 1.00 0.00 H new ATOM 0 HA LEU A 47 4.527 10.557 -2.767 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.463 8.698 -1.673 1.00 0.00 H new ATOM 0 HB3 LEU A 47 2.640 8.686 -3.417 1.00 0.00 H new ATOM 0 HG LEU A 47 4.948 8.090 -3.308 1.00 0.00 H new ATOM 0 HD11 LEU A 47 6.262 8.061 -1.217 1.00 0.00 H new ATOM 0 HD12 LEU A 47 5.648 9.692 -1.578 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.860 8.700 -0.327 1.00 0.00 H new ATOM 0 HD21 LEU A 47 4.949 6.059 -1.855 1.00 0.00 H new ATOM 0 HD22 LEU A 47 3.516 6.680 -1.001 1.00 0.00 H new ATOM 0 HD23 LEU A 47 3.403 6.232 -2.720 1.00 0.00 H new ATOM 573 N LYS A 48 1.470 11.647 -2.947 1.00 0.00 N ATOM 574 CA LYS A 48 0.550 12.385 -3.797 1.00 0.00 C ATOM 575 C LYS A 48 1.030 13.824 -3.972 1.00 0.00 C ATOM 576 O LYS A 48 0.465 14.580 -4.762 1.00 0.00 O ATOM 577 CB LYS A 48 -0.849 12.369 -3.176 1.00 0.00 C ATOM 578 CG LYS A 48 -1.134 13.705 -2.484 1.00 0.00 C ATOM 579 CD LYS A 48 -2.406 13.576 -1.653 1.00 0.00 C ATOM 580 CE LYS A 48 -2.672 14.897 -0.931 1.00 0.00 C ATOM 581 NZ LYS A 48 -2.570 16.019 -1.905 1.00 0.00 N ATOM 0 H LYS A 48 1.168 11.537 -1.979 1.00 0.00 H new ATOM 0 HA LYS A 48 0.513 11.910 -4.777 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -1.596 12.184 -3.948 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -0.926 11.554 -2.456 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -0.295 13.985 -1.846 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -1.248 14.496 -3.226 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -3.250 13.323 -2.295 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -2.302 12.767 -0.930 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -3.663 14.883 -0.477 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -1.953 15.035 -0.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -3.080 16.847 -1.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.570 16.264 -2.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -2.990 15.731 -2.812 1.00 0.00 H new ATOM 595 N GLU A 49 2.066 14.206 -3.223 1.00 0.00 N ATOM 596 CA GLU A 49 2.582 15.567 -3.312 1.00 0.00 C ATOM 597 C GLU A 49 3.701 15.659 -4.340 1.00 0.00 C ATOM 598 O GLU A 49 4.135 16.753 -4.699 1.00 0.00 O ATOM 599 CB GLU A 49 3.106 16.016 -1.944 1.00 0.00 C ATOM 600 CG GLU A 49 1.938 16.119 -0.962 1.00 0.00 C ATOM 601 CD GLU A 49 2.450 16.493 0.423 1.00 0.00 C ATOM 602 OE1 GLU A 49 3.645 16.699 0.557 1.00 0.00 O ATOM 603 OE2 GLU A 49 1.640 16.568 1.332 1.00 0.00 O ATOM 0 H GLU A 49 2.554 13.603 -2.561 1.00 0.00 H new ATOM 0 HA GLU A 49 1.768 16.220 -3.626 1.00 0.00 H new ATOM 0 HB2 GLU A 49 3.845 15.305 -1.574 1.00 0.00 H new ATOM 0 HB3 GLU A 49 3.607 16.980 -2.033 1.00 0.00 H new ATOM 0 HG2 GLU A 49 1.226 16.867 -1.309 1.00 0.00 H new ATOM 0 HG3 GLU A 49 1.406 15.169 -0.917 1.00 0.00 H new ATOM 610 N LYS A 50 4.188 14.507 -4.791 1.00 0.00 N ATOM 611 CA LYS A 50 5.284 14.491 -5.757 1.00 0.00 C ATOM 612 C LYS A 50 4.755 14.250 -7.155 1.00 0.00 C ATOM 613 O LYS A 50 4.896 15.091 -8.040 1.00 0.00 O ATOM 614 CB LYS A 50 6.285 13.393 -5.400 1.00 0.00 C ATOM 615 CG LYS A 50 6.208 13.122 -3.902 1.00 0.00 C ATOM 616 CD LYS A 50 7.588 12.823 -3.336 1.00 0.00 C ATOM 617 CE LYS A 50 7.449 12.639 -1.832 1.00 0.00 C ATOM 618 NZ LYS A 50 8.786 12.347 -1.239 1.00 0.00 N ATOM 0 H LYS A 50 3.849 13.587 -4.510 1.00 0.00 H new ATOM 0 HA LYS A 50 5.781 15.460 -5.725 1.00 0.00 H new ATOM 0 HB2 LYS A 50 6.063 12.484 -5.959 1.00 0.00 H new ATOM 0 HB3 LYS A 50 7.294 13.699 -5.676 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.780 13.986 -3.393 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.542 12.280 -3.714 1.00 0.00 H new ATOM 0 HD2 LYS A 50 8.001 11.924 -3.793 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.276 13.639 -3.558 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.029 13.539 -1.382 1.00 0.00 H new ATOM 0 HE3 LYS A 50 6.759 11.823 -1.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 8.690 12.221 -0.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.170 11.477 -1.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 9.432 13.139 -1.432 1.00 0.00 H new ATOM 632 N GLY A 51 4.142 13.091 -7.345 1.00 0.00 N ATOM 633 CA GLY A 51 3.593 12.753 -8.653 1.00 0.00 C ATOM 634 C GLY A 51 3.228 11.277 -8.746 1.00 0.00 C ATOM 635 O GLY A 51 3.296 10.680 -9.820 1.00 0.00 O ATOM 0 H GLY A 51 4.013 12.379 -6.626 1.00 0.00 H new ATOM 0 HA2 GLY A 51 2.708 13.360 -8.844 1.00 0.00 H new ATOM 0 HA3 GLY A 51 4.320 12.998 -9.427 1.00 0.00 H new ATOM 639 N PHE A 52 2.838 10.694 -7.622 1.00 0.00 N ATOM 640 CA PHE A 52 2.463 9.289 -7.605 1.00 0.00 C ATOM 641 C PHE A 52 0.958 9.150 -7.418 1.00 0.00 C ATOM 642 O PHE A 52 0.372 8.133 -7.788 1.00 0.00 O ATOM 643 CB PHE A 52 3.185 8.571 -6.469 1.00 0.00 C ATOM 644 CG PHE A 52 4.676 8.752 -6.617 1.00 0.00 C ATOM 645 CD1 PHE A 52 5.371 8.079 -7.627 1.00 0.00 C ATOM 646 CD2 PHE A 52 5.364 9.600 -5.744 1.00 0.00 C ATOM 647 CE1 PHE A 52 6.750 8.258 -7.765 1.00 0.00 C ATOM 648 CE2 PHE A 52 6.744 9.774 -5.884 1.00 0.00 C ATOM 649 CZ PHE A 52 7.435 9.106 -6.894 1.00 0.00 C ATOM 0 H PHE A 52 2.773 11.166 -6.720 1.00 0.00 H new ATOM 0 HA PHE A 52 2.749 8.840 -8.556 1.00 0.00 H new ATOM 0 HB2 PHE A 52 2.855 8.966 -5.508 1.00 0.00 H new ATOM 0 HB3 PHE A 52 2.935 7.510 -6.480 1.00 0.00 H new ATOM 0 HD1 PHE A 52 4.842 7.421 -8.300 1.00 0.00 H new ATOM 0 HD2 PHE A 52 4.830 10.120 -4.962 1.00 0.00 H new ATOM 0 HE1 PHE A 52 7.286 7.740 -8.546 1.00 0.00 H new ATOM 0 HE2 PHE A 52 7.276 10.427 -5.208 1.00 0.00 H new ATOM 0 HZ PHE A 52 8.501 9.245 -7.002 1.00 0.00 H new ATOM 659 N LYS A 53 0.348 10.188 -6.842 1.00 0.00 N ATOM 660 CA LYS A 53 -1.093 10.198 -6.602 1.00 0.00 C ATOM 661 C LYS A 53 -1.616 8.782 -6.380 1.00 0.00 C ATOM 662 O LYS A 53 -2.663 8.401 -6.906 1.00 0.00 O ATOM 663 CB LYS A 53 -1.818 10.841 -7.786 1.00 0.00 C ATOM 664 CG LYS A 53 -1.064 10.528 -9.080 1.00 0.00 C ATOM 665 CD LYS A 53 -1.904 10.973 -10.274 1.00 0.00 C ATOM 666 CE LYS A 53 -2.860 9.843 -10.654 1.00 0.00 C ATOM 667 NZ LYS A 53 -4.070 10.413 -11.313 1.00 0.00 N ATOM 0 H LYS A 53 0.831 11.032 -6.534 1.00 0.00 H new ATOM 0 HA LYS A 53 -1.286 10.782 -5.702 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -2.839 10.465 -7.848 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -1.884 11.920 -7.643 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -0.102 11.040 -9.087 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -0.857 9.460 -9.144 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -2.465 11.874 -10.026 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -1.259 11.221 -11.117 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -2.363 9.143 -11.326 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -3.148 9.282 -9.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -4.720 9.643 -11.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -4.548 11.064 -10.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -3.788 10.930 -12.170 1.00 0.00 H new ATOM 681 N VAL A 54 -0.877 7.997 -5.604 1.00 0.00 N ATOM 682 CA VAL A 54 -1.284 6.622 -5.335 1.00 0.00 C ATOM 683 C VAL A 54 -2.171 6.553 -4.094 1.00 0.00 C ATOM 684 O VAL A 54 -2.109 7.419 -3.220 1.00 0.00 O ATOM 685 CB VAL A 54 -0.050 5.731 -5.156 1.00 0.00 C ATOM 686 CG1 VAL A 54 0.872 6.330 -4.094 1.00 0.00 C ATOM 687 CG2 VAL A 54 -0.489 4.322 -4.732 1.00 0.00 C ATOM 0 H VAL A 54 -0.006 8.283 -5.156 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.860 6.261 -6.187 1.00 0.00 H new ATOM 0 HB VAL A 54 0.490 5.669 -6.101 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.748 5.693 -3.971 1.00 0.00 H new ATOM 0 HG12 VAL A 54 1.189 7.325 -4.406 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.338 6.400 -3.146 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.390 3.690 -4.605 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.034 4.379 -3.790 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.135 3.896 -5.500 1.00 0.00 H new ATOM 697 N ALA A 55 -3.002 5.516 -4.035 1.00 0.00 N ATOM 698 CA ALA A 55 -3.912 5.325 -2.912 1.00 0.00 C ATOM 699 C ALA A 55 -3.250 4.505 -1.807 1.00 0.00 C ATOM 700 O ALA A 55 -2.306 3.750 -2.047 1.00 0.00 O ATOM 701 CB ALA A 55 -5.181 4.613 -3.387 1.00 0.00 C ATOM 0 H ALA A 55 -3.063 4.795 -4.753 1.00 0.00 H new ATOM 0 HA ALA A 55 -4.169 6.305 -2.510 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -5.857 4.473 -2.544 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -5.673 5.216 -4.150 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -4.918 3.642 -3.806 1.00 0.00 H new ATOM 707 N ARG A 56 -3.753 4.665 -0.590 1.00 0.00 N ATOM 708 CA ARG A 56 -3.205 3.947 0.553 1.00 0.00 C ATOM 709 C ARG A 56 -3.355 2.442 0.366 1.00 0.00 C ATOM 710 O ARG A 56 -2.607 1.654 0.941 1.00 0.00 O ATOM 711 CB ARG A 56 -3.931 4.362 1.829 1.00 0.00 C ATOM 712 CG ARG A 56 -3.118 3.917 3.047 1.00 0.00 C ATOM 713 CD ARG A 56 -3.925 4.164 4.319 1.00 0.00 C ATOM 714 NE ARG A 56 -4.335 5.561 4.394 1.00 0.00 N ATOM 715 CZ ARG A 56 -5.284 5.947 5.237 1.00 0.00 C ATOM 716 NH1 ARG A 56 -5.849 5.072 6.025 1.00 0.00 N ATOM 717 NH2 ARG A 56 -5.652 7.199 5.280 1.00 0.00 N ATOM 0 H ARG A 56 -4.535 5.282 -0.370 1.00 0.00 H new ATOM 0 HA ARG A 56 -2.147 4.195 0.632 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -4.069 5.443 1.846 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -4.924 3.913 1.857 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -2.867 2.860 2.963 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -2.177 4.465 3.089 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -4.803 3.519 4.332 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -3.327 3.906 5.193 1.00 0.00 H new ATOM 0 HE ARG A 56 -3.887 6.250 3.791 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -5.560 4.094 5.991 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -6.579 5.366 6.674 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -5.210 7.882 4.665 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -6.382 7.494 5.929 1.00 0.00 H new ATOM 731 N ARG A 57 -4.340 2.051 -0.425 1.00 0.00 N ATOM 732 CA ARG A 57 -4.601 0.645 -0.672 1.00 0.00 C ATOM 733 C ARG A 57 -3.459 0.002 -1.443 1.00 0.00 C ATOM 734 O ARG A 57 -3.110 -1.148 -1.198 1.00 0.00 O ATOM 735 CB ARG A 57 -5.899 0.491 -1.462 1.00 0.00 C ATOM 736 CG ARG A 57 -7.102 0.577 -0.514 1.00 0.00 C ATOM 737 CD ARG A 57 -7.204 1.989 0.072 1.00 0.00 C ATOM 738 NE ARG A 57 -8.404 2.118 0.890 1.00 0.00 N ATOM 739 CZ ARG A 57 -8.473 3.029 1.858 1.00 0.00 C ATOM 740 NH1 ARG A 57 -7.460 3.822 2.075 1.00 0.00 N ATOM 741 NH2 ARG A 57 -9.552 3.134 2.587 1.00 0.00 N ATOM 0 H ARG A 57 -4.972 2.690 -0.907 1.00 0.00 H new ATOM 0 HA ARG A 57 -4.692 0.143 0.291 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -5.967 1.270 -2.221 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -5.905 -0.465 -1.985 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -8.018 0.330 -1.051 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -6.996 -0.153 0.289 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -6.321 2.203 0.675 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -7.226 2.723 -0.734 1.00 0.00 H new ATOM 0 HE ARG A 57 -9.200 1.503 0.719 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -6.619 3.743 1.504 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -7.509 4.521 2.816 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -10.346 2.517 2.415 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -9.601 3.833 3.328 1.00 0.00 H new ATOM 755 N THR A 58 -2.890 0.741 -2.384 1.00 0.00 N ATOM 756 CA THR A 58 -1.812 0.228 -3.182 1.00 0.00 C ATOM 757 C THR A 58 -0.499 0.369 -2.448 1.00 0.00 C ATOM 758 O THR A 58 0.353 -0.520 -2.483 1.00 0.00 O ATOM 759 CB THR A 58 -1.741 1.002 -4.489 1.00 0.00 C ATOM 760 OG1 THR A 58 -3.056 1.274 -4.942 1.00 0.00 O ATOM 761 CG2 THR A 58 -1.000 0.166 -5.524 1.00 0.00 C ATOM 0 H THR A 58 -3.165 1.698 -2.606 1.00 0.00 H new ATOM 0 HA THR A 58 -1.994 -0.828 -3.382 1.00 0.00 H new ATOM 0 HB THR A 58 -1.211 1.942 -4.337 1.00 0.00 H new ATOM 0 HG1 THR A 58 -3.015 1.774 -5.784 1.00 0.00 H new ATOM 0 HG21 THR A 58 -0.945 0.715 -6.464 1.00 0.00 H new ATOM 0 HG22 THR A 58 0.008 -0.044 -5.168 1.00 0.00 H new ATOM 0 HG23 THR A 58 -1.532 -0.772 -5.682 1.00 0.00 H new ATOM 769 N VAL A 59 -0.335 1.512 -1.808 1.00 0.00 N ATOM 770 CA VAL A 59 0.889 1.789 -1.094 1.00 0.00 C ATOM 771 C VAL A 59 1.073 0.803 0.056 1.00 0.00 C ATOM 772 O VAL A 59 2.194 0.434 0.398 1.00 0.00 O ATOM 773 CB VAL A 59 0.872 3.225 -0.566 1.00 0.00 C ATOM 774 CG1 VAL A 59 0.310 3.255 0.852 1.00 0.00 C ATOM 775 CG2 VAL A 59 2.297 3.782 -0.550 1.00 0.00 C ATOM 0 H VAL A 59 -1.031 2.257 -1.770 1.00 0.00 H new ATOM 0 HA VAL A 59 1.728 1.675 -1.781 1.00 0.00 H new ATOM 0 HB VAL A 59 0.244 3.832 -1.217 1.00 0.00 H new ATOM 0 HG11 VAL A 59 0.302 4.281 1.219 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -0.707 2.863 0.849 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.933 2.642 1.503 1.00 0.00 H new ATOM 0 HG21 VAL A 59 2.284 4.805 -0.174 1.00 0.00 H new ATOM 0 HG22 VAL A 59 2.921 3.166 0.097 1.00 0.00 H new ATOM 0 HG23 VAL A 59 2.703 3.773 -1.562 1.00 0.00 H new ATOM 785 N ALA A 60 -0.042 0.385 0.646 1.00 0.00 N ATOM 786 CA ALA A 60 -0.008 -0.554 1.759 1.00 0.00 C ATOM 787 C ALA A 60 0.389 -1.946 1.284 1.00 0.00 C ATOM 788 O ALA A 60 1.185 -2.632 1.922 1.00 0.00 O ATOM 789 CB ALA A 60 -1.383 -0.611 2.427 1.00 0.00 C ATOM 0 H ALA A 60 -0.979 0.682 0.372 1.00 0.00 H new ATOM 0 HA ALA A 60 0.736 -0.210 2.478 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -1.354 -1.314 3.259 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -1.649 0.379 2.798 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -2.127 -0.938 1.701 1.00 0.00 H new ATOM 795 N LYS A 61 -0.173 -2.354 0.156 1.00 0.00 N ATOM 796 CA LYS A 61 0.118 -3.658 -0.412 1.00 0.00 C ATOM 797 C LYS A 61 1.573 -3.743 -0.857 1.00 0.00 C ATOM 798 O LYS A 61 2.215 -4.786 -0.737 1.00 0.00 O ATOM 799 CB LYS A 61 -0.817 -3.905 -1.596 1.00 0.00 C ATOM 800 CG LYS A 61 -2.245 -4.112 -1.079 1.00 0.00 C ATOM 801 CD LYS A 61 -3.192 -4.355 -2.258 1.00 0.00 C ATOM 802 CE LYS A 61 -4.624 -4.513 -1.742 1.00 0.00 C ATOM 803 NZ LYS A 61 -5.546 -4.740 -2.891 1.00 0.00 N ATOM 0 H LYS A 61 -0.835 -1.797 -0.384 1.00 0.00 H new ATOM 0 HA LYS A 61 -0.042 -4.423 0.347 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -0.785 -3.058 -2.282 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -0.490 -4.781 -2.156 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -2.275 -4.961 -0.395 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -2.568 -3.237 -0.515 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -3.137 -3.522 -2.959 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -2.890 -5.250 -2.802 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -4.681 -5.350 -1.046 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -4.924 -3.621 -1.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -6.519 -4.847 -2.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -5.500 -3.928 -3.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -5.264 -5.603 -3.397 1.00 0.00 H new ATOM 817 N TYR A 62 2.072 -2.640 -1.401 1.00 0.00 N ATOM 818 CA TYR A 62 3.445 -2.588 -1.902 1.00 0.00 C ATOM 819 C TYR A 62 4.473 -2.745 -0.786 1.00 0.00 C ATOM 820 O TYR A 62 5.323 -3.631 -0.832 1.00 0.00 O ATOM 821 CB TYR A 62 3.671 -1.250 -2.607 1.00 0.00 C ATOM 822 CG TYR A 62 3.215 -1.354 -4.042 1.00 0.00 C ATOM 823 CD1 TYR A 62 3.891 -0.632 -5.025 1.00 0.00 C ATOM 824 CD2 TYR A 62 2.143 -2.189 -4.395 1.00 0.00 C ATOM 825 CE1 TYR A 62 3.503 -0.734 -6.362 1.00 0.00 C ATOM 826 CE2 TYR A 62 1.752 -2.289 -5.734 1.00 0.00 C ATOM 827 CZ TYR A 62 2.435 -1.563 -6.719 1.00 0.00 C ATOM 828 OH TYR A 62 2.055 -1.663 -8.042 1.00 0.00 O ATOM 0 H TYR A 62 1.550 -1.770 -1.508 1.00 0.00 H new ATOM 0 HA TYR A 62 3.577 -3.420 -2.594 1.00 0.00 H new ATOM 0 HB2 TYR A 62 3.121 -0.460 -2.096 1.00 0.00 H new ATOM 0 HB3 TYR A 62 4.726 -0.980 -2.568 1.00 0.00 H new ATOM 0 HD1 TYR A 62 4.717 0.008 -4.751 1.00 0.00 H new ATOM 0 HD2 TYR A 62 1.622 -2.752 -3.635 1.00 0.00 H new ATOM 0 HE1 TYR A 62 4.028 -0.173 -7.121 1.00 0.00 H new ATOM 0 HE2 TYR A 62 0.924 -2.926 -6.009 1.00 0.00 H new ATOM 0 HH TYR A 62 1.298 -2.281 -8.119 1.00 0.00 H new ATOM 838 N ARG A 63 4.399 -1.887 0.217 1.00 0.00 N ATOM 839 CA ARG A 63 5.350 -1.961 1.318 1.00 0.00 C ATOM 840 C ARG A 63 5.457 -3.395 1.827 1.00 0.00 C ATOM 841 O ARG A 63 6.491 -3.804 2.351 1.00 0.00 O ATOM 842 CB ARG A 63 4.908 -1.039 2.455 1.00 0.00 C ATOM 843 CG ARG A 63 3.478 -1.393 2.862 1.00 0.00 C ATOM 844 CD ARG A 63 3.158 -0.776 4.226 1.00 0.00 C ATOM 845 NE ARG A 63 3.177 -1.806 5.262 1.00 0.00 N ATOM 846 CZ ARG A 63 2.356 -2.852 5.210 1.00 0.00 C ATOM 847 NH1 ARG A 63 1.533 -2.983 4.209 1.00 0.00 N ATOM 848 NH2 ARG A 63 2.378 -3.749 6.156 1.00 0.00 N ATOM 0 H ARG A 63 3.705 -1.143 0.294 1.00 0.00 H new ATOM 0 HA ARG A 63 6.327 -1.640 0.958 1.00 0.00 H new ATOM 0 HB2 ARG A 63 5.579 -1.146 3.308 1.00 0.00 H new ATOM 0 HB3 ARG A 63 4.961 0.002 2.137 1.00 0.00 H new ATOM 0 HG2 ARG A 63 2.776 -1.026 2.113 1.00 0.00 H new ATOM 0 HG3 ARG A 63 3.360 -2.476 2.906 1.00 0.00 H new ATOM 0 HD2 ARG A 63 3.885 0.001 4.462 1.00 0.00 H new ATOM 0 HD3 ARG A 63 2.179 -0.298 4.196 1.00 0.00 H new ATOM 0 HE ARG A 63 3.832 -1.722 6.040 1.00 0.00 H new ATOM 0 HH11 ARG A 63 1.518 -2.284 3.466 1.00 0.00 H new ATOM 0 HH12 ARG A 63 0.903 -3.784 4.168 1.00 0.00 H new ATOM 0 HH21 ARG A 63 3.025 -3.650 6.938 1.00 0.00 H new ATOM 0 HH22 ARG A 63 1.748 -4.550 6.114 1.00 0.00 H new ATOM 862 N GLU A 64 4.375 -4.152 1.671 1.00 0.00 N ATOM 863 CA GLU A 64 4.347 -5.540 2.120 1.00 0.00 C ATOM 864 C GLU A 64 4.912 -6.472 1.050 1.00 0.00 C ATOM 865 O GLU A 64 5.287 -7.608 1.341 1.00 0.00 O ATOM 866 CB GLU A 64 2.909 -5.948 2.450 1.00 0.00 C ATOM 867 CG GLU A 64 2.897 -7.362 3.038 1.00 0.00 C ATOM 868 CD GLU A 64 1.479 -7.743 3.451 1.00 0.00 C ATOM 869 OE1 GLU A 64 1.333 -8.732 4.150 1.00 0.00 O ATOM 870 OE2 GLU A 64 0.560 -7.043 3.060 1.00 0.00 O ATOM 0 H GLU A 64 3.509 -3.829 1.239 1.00 0.00 H new ATOM 0 HA GLU A 64 4.967 -5.624 3.013 1.00 0.00 H new ATOM 0 HB2 GLU A 64 2.475 -5.244 3.160 1.00 0.00 H new ATOM 0 HB3 GLU A 64 2.295 -5.912 1.550 1.00 0.00 H new ATOM 0 HG2 GLU A 64 3.274 -8.073 2.303 1.00 0.00 H new ATOM 0 HG3 GLU A 64 3.562 -7.412 3.900 1.00 0.00 H new ATOM 877 N MET A 65 4.965 -5.990 -0.189 1.00 0.00 N ATOM 878 CA MET A 65 5.477 -6.789 -1.292 1.00 0.00 C ATOM 879 C MET A 65 6.975 -6.559 -1.466 1.00 0.00 C ATOM 880 O MET A 65 7.703 -7.449 -1.907 1.00 0.00 O ATOM 881 CB MET A 65 4.717 -6.426 -2.573 1.00 0.00 C ATOM 882 CG MET A 65 5.522 -5.418 -3.393 1.00 0.00 C ATOM 883 SD MET A 65 4.480 -4.737 -4.709 1.00 0.00 S ATOM 884 CE MET A 65 4.592 -6.139 -5.849 1.00 0.00 C ATOM 0 H MET A 65 4.660 -5.053 -0.451 1.00 0.00 H new ATOM 0 HA MET A 65 5.325 -7.847 -1.076 1.00 0.00 H new ATOM 0 HB2 MET A 65 4.534 -7.324 -3.164 1.00 0.00 H new ATOM 0 HB3 MET A 65 3.743 -6.006 -2.321 1.00 0.00 H new ATOM 0 HG2 MET A 65 5.883 -4.616 -2.749 1.00 0.00 H new ATOM 0 HG3 MET A 65 6.399 -5.901 -3.823 1.00 0.00 H new ATOM 0 HE1 MET A 65 5.078 -5.820 -6.771 1.00 0.00 H new ATOM 0 HE2 MET A 65 5.175 -6.937 -5.388 1.00 0.00 H new ATOM 0 HE3 MET A 65 3.591 -6.505 -6.075 1.00 0.00 H new ATOM 894 N LEU A 66 7.427 -5.361 -1.110 1.00 0.00 N ATOM 895 CA LEU A 66 8.840 -5.018 -1.220 1.00 0.00 C ATOM 896 C LEU A 66 9.651 -5.729 -0.151 1.00 0.00 C ATOM 897 O LEU A 66 10.338 -6.712 -0.432 1.00 0.00 O ATOM 898 CB LEU A 66 9.008 -3.509 -1.057 1.00 0.00 C ATOM 899 CG LEU A 66 8.796 -2.808 -2.422 1.00 0.00 C ATOM 900 CD1 LEU A 66 7.808 -1.629 -2.288 1.00 0.00 C ATOM 901 CD2 LEU A 66 10.143 -2.281 -2.961 1.00 0.00 C ATOM 0 H LEU A 66 6.837 -4.614 -0.744 1.00 0.00 H new ATOM 0 HA LEU A 66 9.199 -5.333 -2.200 1.00 0.00 H new ATOM 0 HB2 LEU A 66 8.291 -3.131 -0.328 1.00 0.00 H new ATOM 0 HB3 LEU A 66 10.003 -3.284 -0.673 1.00 0.00 H new ATOM 0 HG LEU A 66 8.382 -3.539 -3.116 1.00 0.00 H new ATOM 0 HD11 LEU A 66 7.676 -1.153 -3.260 1.00 0.00 H new ATOM 0 HD12 LEU A 66 6.847 -1.999 -1.931 1.00 0.00 H new ATOM 0 HD13 LEU A 66 8.203 -0.902 -1.579 1.00 0.00 H new ATOM 0 HD21 LEU A 66 9.984 -1.790 -3.921 1.00 0.00 H new ATOM 0 HD22 LEU A 66 10.564 -1.567 -2.253 1.00 0.00 H new ATOM 0 HD23 LEU A 66 10.834 -3.114 -3.090 1.00 0.00 H new ATOM 913 N GLY A 67 9.570 -5.230 1.078 1.00 0.00 N ATOM 914 CA GLY A 67 10.309 -5.837 2.176 1.00 0.00 C ATOM 915 C GLY A 67 9.853 -5.292 3.522 1.00 0.00 C ATOM 916 O GLY A 67 9.408 -6.046 4.386 1.00 0.00 O ATOM 0 H GLY A 67 9.008 -4.419 1.336 1.00 0.00 H new ATOM 0 HA2 GLY A 67 10.172 -6.918 2.155 1.00 0.00 H new ATOM 0 HA3 GLY A 67 11.375 -5.648 2.048 1.00 0.00 H new ATOM 920 N ILE A 68 9.975 -3.983 3.697 1.00 0.00 N ATOM 921 CA ILE A 68 9.584 -3.355 4.953 1.00 0.00 C ATOM 922 C ILE A 68 8.162 -3.770 5.349 1.00 0.00 C ATOM 923 O ILE A 68 7.250 -3.730 4.525 1.00 0.00 O ATOM 924 CB ILE A 68 9.661 -1.832 4.824 1.00 0.00 C ATOM 925 CG1 ILE A 68 11.099 -1.435 4.498 1.00 0.00 C ATOM 926 CG2 ILE A 68 9.247 -1.158 6.139 1.00 0.00 C ATOM 927 CD1 ILE A 68 11.122 -0.642 3.196 1.00 0.00 C ATOM 0 H ILE A 68 10.338 -3.340 2.993 1.00 0.00 H new ATOM 0 HA ILE A 68 10.272 -3.687 5.730 1.00 0.00 H new ATOM 0 HB ILE A 68 8.985 -1.510 4.032 1.00 0.00 H new ATOM 0 HG12 ILE A 68 11.516 -0.837 5.308 1.00 0.00 H new ATOM 0 HG13 ILE A 68 11.722 -2.325 4.406 1.00 0.00 H new ATOM 0 HG21 ILE A 68 9.308 -0.075 6.028 1.00 0.00 H new ATOM 0 HG22 ILE A 68 8.224 -1.440 6.386 1.00 0.00 H new ATOM 0 HG23 ILE A 68 9.915 -1.479 6.938 1.00 0.00 H new ATOM 0 HD11 ILE A 68 12.148 -0.357 2.961 1.00 0.00 H new ATOM 0 HD12 ILE A 68 10.722 -1.256 2.389 1.00 0.00 H new ATOM 0 HD13 ILE A 68 10.513 0.255 3.306 1.00 0.00 H new ATOM 939 N PRO A 69 7.949 -4.160 6.585 1.00 0.00 N ATOM 940 CA PRO A 69 6.598 -4.570 7.066 1.00 0.00 C ATOM 941 C PRO A 69 5.655 -3.376 7.200 1.00 0.00 C ATOM 942 O PRO A 69 4.645 -3.292 6.507 1.00 0.00 O ATOM 943 CB PRO A 69 6.875 -5.213 8.425 1.00 0.00 C ATOM 944 CG PRO A 69 8.146 -4.595 8.900 1.00 0.00 C ATOM 945 CD PRO A 69 8.958 -4.256 7.655 1.00 0.00 C ATOM 0 HA PRO A 69 6.099 -5.246 6.371 1.00 0.00 H new ATOM 0 HB2 PRO A 69 6.060 -5.023 9.124 1.00 0.00 H new ATOM 0 HB3 PRO A 69 6.973 -6.295 8.336 1.00 0.00 H new ATOM 0 HG2 PRO A 69 7.945 -3.699 9.487 1.00 0.00 H new ATOM 0 HG3 PRO A 69 8.694 -5.282 9.544 1.00 0.00 H new ATOM 0 HD2 PRO A 69 9.501 -3.319 7.776 1.00 0.00 H new ATOM 0 HD3 PRO A 69 9.697 -5.027 7.438 1.00 0.00 H new ATOM 953 N SER A 70 6.001 -2.455 8.092 1.00 0.00 N ATOM 954 CA SER A 70 5.183 -1.261 8.307 1.00 0.00 C ATOM 955 C SER A 70 6.067 -0.048 8.574 1.00 0.00 C ATOM 956 O SER A 70 5.573 1.040 8.876 1.00 0.00 O ATOM 957 CB SER A 70 4.235 -1.473 9.486 1.00 0.00 C ATOM 958 OG SER A 70 4.969 -1.382 10.699 1.00 0.00 O ATOM 0 H SER A 70 6.836 -2.508 8.676 1.00 0.00 H new ATOM 0 HA SER A 70 4.598 -1.082 7.405 1.00 0.00 H new ATOM 0 HB2 SER A 70 3.443 -0.725 9.470 1.00 0.00 H new ATOM 0 HB3 SER A 70 3.754 -2.448 9.410 1.00 0.00 H new ATOM 0 HG SER A 70 4.364 -1.516 11.458 1.00 0.00 H new ATOM 964 N SER A 71 7.373 -0.245 8.461 1.00 0.00 N ATOM 965 CA SER A 71 8.329 0.834 8.691 1.00 0.00 C ATOM 966 C SER A 71 8.375 1.214 10.167 1.00 0.00 C ATOM 967 O SER A 71 9.280 1.926 10.606 1.00 0.00 O ATOM 968 CB SER A 71 7.939 2.057 7.862 1.00 0.00 C ATOM 969 OG SER A 71 7.399 1.628 6.619 1.00 0.00 O ATOM 0 H SER A 71 7.796 -1.139 8.212 1.00 0.00 H new ATOM 0 HA SER A 71 9.317 0.485 8.390 1.00 0.00 H new ATOM 0 HB2 SER A 71 7.207 2.658 8.402 1.00 0.00 H new ATOM 0 HB3 SER A 71 8.810 2.690 7.694 1.00 0.00 H new ATOM 0 HG SER A 71 7.146 2.410 6.085 1.00 0.00 H new ATOM 975 N ARG A 72 7.400 0.735 10.931 1.00 0.00 N ATOM 976 CA ARG A 72 7.343 1.026 12.351 1.00 0.00 C ATOM 977 C ARG A 72 8.195 0.035 13.128 1.00 0.00 C ATOM 978 O ARG A 72 8.779 0.368 14.158 1.00 0.00 O ATOM 979 CB ARG A 72 5.900 0.935 12.834 1.00 0.00 C ATOM 980 CG ARG A 72 5.827 1.360 14.297 1.00 0.00 C ATOM 981 CD ARG A 72 4.385 1.248 14.779 1.00 0.00 C ATOM 982 NE ARG A 72 3.999 -0.153 14.908 1.00 0.00 N ATOM 983 CZ ARG A 72 2.760 -0.495 15.245 1.00 0.00 C ATOM 984 NH1 ARG A 72 1.868 0.429 15.473 1.00 0.00 N ATOM 985 NH2 ARG A 72 2.436 -1.755 15.356 1.00 0.00 N ATOM 0 H ARG A 72 6.642 0.145 10.588 1.00 0.00 H new ATOM 0 HA ARG A 72 7.726 2.033 12.518 1.00 0.00 H new ATOM 0 HB2 ARG A 72 5.260 1.575 12.226 1.00 0.00 H new ATOM 0 HB3 ARG A 72 5.531 -0.084 12.721 1.00 0.00 H new ATOM 0 HG2 ARG A 72 6.476 0.729 14.904 1.00 0.00 H new ATOM 0 HG3 ARG A 72 6.182 2.384 14.409 1.00 0.00 H new ATOM 0 HD2 ARG A 72 4.276 1.752 15.739 1.00 0.00 H new ATOM 0 HD3 ARG A 72 3.720 1.752 14.077 1.00 0.00 H new ATOM 0 HE ARG A 72 4.692 -0.882 14.737 1.00 0.00 H new ATOM 0 HH11 ARG A 72 2.122 1.414 15.393 1.00 0.00 H new ATOM 0 HH12 ARG A 72 0.917 0.167 15.732 1.00 0.00 H new ATOM 0 HH21 ARG A 72 3.134 -2.478 15.184 1.00 0.00 H new ATOM 0 HH22 ARG A 72 1.485 -2.016 15.615 1.00 0.00 H new ATOM 999 N GLU A 73 8.233 -1.197 12.634 1.00 0.00 N ATOM 1000 CA GLU A 73 8.987 -2.252 13.302 1.00 0.00 C ATOM 1001 C GLU A 73 10.479 -1.958 13.271 1.00 0.00 C ATOM 1002 O GLU A 73 11.189 -2.187 14.250 1.00 0.00 O ATOM 1003 CB GLU A 73 8.741 -3.599 12.621 1.00 0.00 C ATOM 1004 CG GLU A 73 7.280 -3.701 12.199 1.00 0.00 C ATOM 1005 CD GLU A 73 6.989 -5.098 11.662 1.00 0.00 C ATOM 1006 OE1 GLU A 73 7.919 -5.885 11.582 1.00 0.00 O ATOM 1007 OE2 GLU A 73 5.841 -5.365 11.347 1.00 0.00 O ATOM 0 H GLU A 73 7.755 -1.489 11.781 1.00 0.00 H new ATOM 0 HA GLU A 73 8.647 -2.292 14.337 1.00 0.00 H new ATOM 0 HB2 GLU A 73 9.389 -3.701 11.751 1.00 0.00 H new ATOM 0 HB3 GLU A 73 8.991 -4.413 13.302 1.00 0.00 H new ATOM 0 HG2 GLU A 73 6.632 -3.487 13.049 1.00 0.00 H new ATOM 0 HG3 GLU A 73 7.061 -2.956 11.435 1.00 0.00 H new ATOM 1014 N ARG A 74 10.951 -1.469 12.134 1.00 0.00 N ATOM 1015 CA ARG A 74 12.363 -1.170 11.982 1.00 0.00 C ATOM 1016 C ARG A 74 12.782 -0.062 12.934 1.00 0.00 C ATOM 1017 O ARG A 74 13.869 -0.105 13.508 1.00 0.00 O ATOM 1018 CB ARG A 74 12.652 -0.729 10.553 1.00 0.00 C ATOM 1019 CG ARG A 74 12.430 -1.897 9.594 1.00 0.00 C ATOM 1020 CD ARG A 74 12.789 -1.448 8.183 1.00 0.00 C ATOM 1021 NE ARG A 74 11.957 -0.315 7.789 1.00 0.00 N ATOM 1022 CZ ARG A 74 12.470 0.760 7.192 1.00 0.00 C ATOM 1023 NH1 ARG A 74 13.754 0.847 6.959 1.00 0.00 N ATOM 1024 NH2 ARG A 74 11.687 1.744 6.845 1.00 0.00 N ATOM 0 H ARG A 74 10.381 -1.273 11.311 1.00 0.00 H new ATOM 0 HA ARG A 74 12.927 -2.074 12.212 1.00 0.00 H new ATOM 0 HB2 ARG A 74 12.003 0.104 10.282 1.00 0.00 H new ATOM 0 HB3 ARG A 74 13.679 -0.372 10.474 1.00 0.00 H new ATOM 0 HG2 ARG A 74 13.045 -2.748 9.887 1.00 0.00 H new ATOM 0 HG3 ARG A 74 11.391 -2.225 9.633 1.00 0.00 H new ATOM 0 HD2 ARG A 74 13.842 -1.169 8.139 1.00 0.00 H new ATOM 0 HD3 ARG A 74 12.649 -2.273 7.484 1.00 0.00 H new ATOM 0 HE ARG A 74 10.955 -0.347 7.976 1.00 0.00 H new ATOM 0 HH11 ARG A 74 14.375 0.086 7.235 1.00 0.00 H new ATOM 0 HH12 ARG A 74 14.134 1.675 6.501 1.00 0.00 H new ATOM 0 HH21 ARG A 74 10.686 1.689 7.031 1.00 0.00 H new ATOM 0 HH22 ARG A 74 12.076 2.569 6.388 1.00 0.00 H new