USER MOD reduce.3.24.130724 H: found=0, std=0, add=514, rem=0, adj=14 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 Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : A 22 MET CE :methyl 154:sc= 0 (180deg=-0.27) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN :FLIP amide:sc= -2.1! C(o=-3.9!,f=-2.1!) USER MOD Single : A 34 LYS NZ :NH3+ -110:sc= -0.94! (180deg=-1.26) USER MOD Single : A 36 LYS NZ :NH3+ -155:sc= -0.0943 (180deg=-0.693) USER MOD Single : A 38 TYR OH : rot 120:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= -1.03 USER MOD Single : A 41 GLN : amide:sc= -1.15! X(o=-1.2!,f=-0.98) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 48 LYS NZ :NH3+ 161:sc= -0.0434 (180deg=-0.434) 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+ -171:sc= 0 (180deg=-0.0826) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 MET CE :methyl -154:sc= -0.114 (180deg=-0.949) USER MOD Single : A 70 SER OG : rot -170:sc= -0.554 USER MOD Single : A 71 SER OG : rot 180:sc= -0.161 USER MOD ----------------------------------------------------------------- ATOM 38 N LEU A 16 0.599 3.685 -12.219 1.00 0.00 N ATOM 39 CA LEU A 16 1.995 4.079 -12.135 1.00 0.00 C ATOM 40 C LEU A 16 2.872 3.158 -12.975 1.00 0.00 C ATOM 41 O LEU A 16 2.382 2.243 -13.634 1.00 0.00 O ATOM 42 CB LEU A 16 2.460 4.037 -10.680 1.00 0.00 C ATOM 43 CG LEU A 16 2.097 5.343 -9.975 1.00 0.00 C ATOM 44 CD1 LEU A 16 2.524 5.266 -8.512 1.00 0.00 C ATOM 45 CD2 LEU A 16 2.833 6.511 -10.631 1.00 0.00 C ATOM 0 HA LEU A 16 2.086 5.094 -12.521 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.995 3.196 -10.166 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.538 3.880 -10.639 1.00 0.00 H new ATOM 0 HG LEU A 16 1.020 5.495 -10.048 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.266 6.197 -8.008 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.011 4.436 -8.026 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.601 5.110 -8.455 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.569 7.439 -10.123 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.909 6.350 -10.558 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.547 6.578 -11.681 1.00 0.00 H new ATOM 57 N THR A 17 4.176 3.414 -12.944 1.00 0.00 N ATOM 58 CA THR A 17 5.121 2.606 -13.704 1.00 0.00 C ATOM 59 C THR A 17 5.333 1.258 -13.032 1.00 0.00 C ATOM 60 O THR A 17 4.505 0.812 -12.240 1.00 0.00 O ATOM 61 CB THR A 17 6.460 3.338 -13.833 1.00 0.00 C ATOM 62 OG1 THR A 17 7.016 3.537 -12.540 1.00 0.00 O ATOM 63 CG2 THR A 17 6.243 4.692 -14.513 1.00 0.00 C ATOM 0 H THR A 17 4.599 4.169 -12.405 1.00 0.00 H new ATOM 0 HA THR A 17 4.708 2.441 -14.699 1.00 0.00 H new ATOM 0 HB THR A 17 7.144 2.740 -14.435 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.874 4.004 -12.621 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.197 5.211 -14.604 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.819 4.537 -15.505 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.558 5.294 -13.915 1.00 0.00 H new ATOM 71 N GLN A 18 6.444 0.611 -13.354 1.00 0.00 N ATOM 72 CA GLN A 18 6.749 -0.687 -12.781 1.00 0.00 C ATOM 73 C GLN A 18 6.708 -0.615 -11.263 1.00 0.00 C ATOM 74 O GLN A 18 6.324 -1.575 -10.594 1.00 0.00 O ATOM 75 CB GLN A 18 8.139 -1.137 -13.228 1.00 0.00 C ATOM 76 CG GLN A 18 8.763 -0.073 -14.135 1.00 0.00 C ATOM 77 CD GLN A 18 10.160 -0.508 -14.565 1.00 0.00 C ATOM 78 OE1 GLN A 18 10.904 -1.085 -13.772 1.00 0.00 O ATOM 79 NE2 GLN A 18 10.561 -0.265 -15.783 1.00 0.00 N ATOM 0 H GLN A 18 7.145 0.964 -14.006 1.00 0.00 H new ATOM 0 HA GLN A 18 6.004 -1.404 -13.126 1.00 0.00 H new ATOM 0 HB2 GLN A 18 8.774 -1.304 -12.358 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.070 -2.086 -13.760 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.135 0.082 -15.013 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.816 0.880 -13.608 1.00 0.00 H new ATOM 0 HE21 GLN A 18 9.942 0.213 -16.438 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.493 -0.553 -16.080 1.00 0.00 H new ATOM 88 N GLY A 19 7.112 0.527 -10.723 1.00 0.00 N ATOM 89 CA GLY A 19 7.122 0.707 -9.283 1.00 0.00 C ATOM 90 C GLY A 19 7.464 2.144 -8.908 1.00 0.00 C ATOM 91 O GLY A 19 8.377 2.382 -8.129 1.00 0.00 O ATOM 0 H GLY A 19 7.434 1.334 -11.257 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.146 0.445 -8.875 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.848 0.029 -8.834 1.00 0.00 H new ATOM 95 N GLU A 20 6.726 3.097 -9.465 1.00 0.00 N ATOM 96 CA GLU A 20 6.962 4.506 -9.183 1.00 0.00 C ATOM 97 C GLU A 20 6.756 4.803 -7.702 1.00 0.00 C ATOM 98 O GLU A 20 7.382 5.703 -7.147 1.00 0.00 O ATOM 99 CB GLU A 20 6.018 5.360 -10.026 1.00 0.00 C ATOM 100 CG GLU A 20 6.825 6.390 -10.806 1.00 0.00 C ATOM 101 CD GLU A 20 5.893 7.269 -11.634 1.00 0.00 C ATOM 102 OE1 GLU A 20 5.862 7.091 -12.840 1.00 0.00 O ATOM 103 OE2 GLU A 20 5.224 8.105 -11.050 1.00 0.00 O ATOM 0 H GLU A 20 5.960 2.919 -10.114 1.00 0.00 H new ATOM 0 HA GLU A 20 7.994 4.747 -9.437 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.454 4.728 -10.712 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.293 5.860 -9.385 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.403 7.007 -10.118 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.538 5.886 -11.459 1.00 0.00 H new ATOM 110 N LEU A 21 5.873 4.047 -7.069 1.00 0.00 N ATOM 111 CA LEU A 21 5.598 4.244 -5.653 1.00 0.00 C ATOM 112 C LEU A 21 6.295 3.178 -4.805 1.00 0.00 C ATOM 113 O LEU A 21 6.518 3.366 -3.605 1.00 0.00 O ATOM 114 CB LEU A 21 4.092 4.205 -5.406 1.00 0.00 C ATOM 115 CG LEU A 21 3.581 2.763 -5.523 1.00 0.00 C ATOM 116 CD1 LEU A 21 3.274 2.190 -4.133 1.00 0.00 C ATOM 117 CD2 LEU A 21 2.305 2.743 -6.357 1.00 0.00 C ATOM 0 H LEU A 21 5.338 3.297 -7.508 1.00 0.00 H new ATOM 0 HA LEU A 21 5.987 5.219 -5.361 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.867 4.601 -4.416 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.580 4.841 -6.128 1.00 0.00 H new ATOM 0 HG LEU A 21 4.352 2.157 -5.999 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.913 1.167 -4.233 1.00 0.00 H new ATOM 0 HD12 LEU A 21 4.181 2.197 -3.528 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.510 2.799 -3.649 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.941 1.719 -6.441 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.546 3.360 -5.876 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.514 3.136 -7.352 1.00 0.00 H new ATOM 129 N MET A 22 6.637 2.059 -5.442 1.00 0.00 N ATOM 130 CA MET A 22 7.302 0.959 -4.751 1.00 0.00 C ATOM 131 C MET A 22 8.687 1.346 -4.271 1.00 0.00 C ATOM 132 O MET A 22 9.029 1.149 -3.107 1.00 0.00 O ATOM 133 CB MET A 22 7.395 -0.246 -5.700 1.00 0.00 C ATOM 134 CG MET A 22 8.736 -0.961 -5.509 1.00 0.00 C ATOM 135 SD MET A 22 8.720 -2.560 -6.352 1.00 0.00 S ATOM 136 CE MET A 22 10.441 -3.001 -5.998 1.00 0.00 C ATOM 0 H MET A 22 6.464 1.892 -6.433 1.00 0.00 H new ATOM 0 HA MET A 22 6.713 0.703 -3.870 1.00 0.00 H new ATOM 0 HB2 MET A 22 6.574 -0.937 -5.506 1.00 0.00 H new ATOM 0 HB3 MET A 22 7.294 0.086 -6.733 1.00 0.00 H new ATOM 0 HG2 MET A 22 9.544 -0.344 -5.901 1.00 0.00 H new ATOM 0 HG3 MET A 22 8.931 -1.104 -4.446 1.00 0.00 H new ATOM 0 HE1 MET A 22 10.546 -4.086 -5.999 1.00 0.00 H new ATOM 0 HE2 MET A 22 11.091 -2.572 -6.761 1.00 0.00 H new ATOM 0 HE3 MET A 22 10.723 -2.610 -5.020 1.00 0.00 H new ATOM 146 N LYS A 23 9.481 1.882 -5.173 1.00 0.00 N ATOM 147 CA LYS A 23 10.840 2.272 -4.832 1.00 0.00 C ATOM 148 C LYS A 23 10.876 3.705 -4.330 1.00 0.00 C ATOM 149 O LYS A 23 11.921 4.348 -4.346 1.00 0.00 O ATOM 150 CB LYS A 23 11.747 2.111 -6.055 1.00 0.00 C ATOM 151 CG LYS A 23 11.152 2.872 -7.244 1.00 0.00 C ATOM 152 CD LYS A 23 11.192 1.994 -8.495 1.00 0.00 C ATOM 153 CE LYS A 23 10.951 2.860 -9.732 1.00 0.00 C ATOM 154 NZ LYS A 23 10.732 1.980 -10.914 1.00 0.00 N ATOM 0 H LYS A 23 9.216 2.058 -6.142 1.00 0.00 H new ATOM 0 HA LYS A 23 11.202 1.624 -4.034 1.00 0.00 H new ATOM 0 HB2 LYS A 23 12.745 2.489 -5.832 1.00 0.00 H new ATOM 0 HB3 LYS A 23 11.854 1.055 -6.304 1.00 0.00 H new ATOM 0 HG2 LYS A 23 10.124 3.161 -7.025 1.00 0.00 H new ATOM 0 HG3 LYS A 23 11.712 3.791 -7.416 1.00 0.00 H new ATOM 0 HD2 LYS A 23 12.157 1.493 -8.571 1.00 0.00 H new ATOM 0 HD3 LYS A 23 10.433 1.214 -8.430 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.084 3.503 -9.577 1.00 0.00 H new ATOM 0 HE3 LYS A 23 11.806 3.514 -9.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 10.568 2.566 -11.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 11.572 1.385 -11.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.904 1.374 -10.747 1.00 0.00 H new ATOM 168 N LEU A 24 9.725 4.206 -3.898 1.00 0.00 N ATOM 169 CA LEU A 24 9.643 5.568 -3.402 1.00 0.00 C ATOM 170 C LEU A 24 9.175 5.590 -1.959 1.00 0.00 C ATOM 171 O LEU A 24 9.595 6.441 -1.175 1.00 0.00 O ATOM 172 CB LEU A 24 8.660 6.371 -4.239 1.00 0.00 C ATOM 173 CG LEU A 24 9.312 6.840 -5.545 1.00 0.00 C ATOM 174 CD1 LEU A 24 10.509 7.731 -5.231 1.00 0.00 C ATOM 175 CD2 LEU A 24 9.779 5.622 -6.336 1.00 0.00 C ATOM 0 H LEU A 24 8.844 3.692 -3.882 1.00 0.00 H new ATOM 0 HA LEU A 24 10.639 6.006 -3.467 1.00 0.00 H new ATOM 0 HB2 LEU A 24 7.784 5.762 -4.463 1.00 0.00 H new ATOM 0 HB3 LEU A 24 8.312 7.234 -3.671 1.00 0.00 H new ATOM 0 HG LEU A 24 8.588 7.406 -6.131 1.00 0.00 H new ATOM 0 HD11 LEU A 24 10.970 8.062 -6.161 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.177 8.599 -4.661 1.00 0.00 H new ATOM 0 HD13 LEU A 24 11.237 7.169 -4.645 1.00 0.00 H new ATOM 0 HD21 LEU A 24 10.244 5.949 -7.266 1.00 0.00 H new ATOM 0 HD22 LEU A 24 10.504 5.061 -5.746 1.00 0.00 H new ATOM 0 HD23 LEU A 24 8.924 4.985 -6.562 1.00 0.00 H new ATOM 187 N ILE A 25 8.294 4.661 -1.608 1.00 0.00 N ATOM 188 CA ILE A 25 7.777 4.622 -0.249 1.00 0.00 C ATOM 189 C ILE A 25 8.907 4.470 0.771 1.00 0.00 C ATOM 190 O ILE A 25 8.982 5.209 1.761 1.00 0.00 O ATOM 191 CB ILE A 25 6.808 3.442 -0.103 1.00 0.00 C ATOM 192 CG1 ILE A 25 7.340 2.221 -0.871 1.00 0.00 C ATOM 193 CG2 ILE A 25 5.445 3.830 -0.673 1.00 0.00 C ATOM 194 CD1 ILE A 25 7.308 0.992 0.039 1.00 0.00 C ATOM 0 H ILE A 25 7.930 3.940 -2.231 1.00 0.00 H new ATOM 0 HA ILE A 25 7.261 5.562 -0.056 1.00 0.00 H new ATOM 0 HB ILE A 25 6.715 3.192 0.954 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.734 2.045 -1.760 1.00 0.00 H new ATOM 0 HG13 ILE A 25 8.358 2.408 -1.212 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.756 2.992 -0.570 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.055 4.690 -0.129 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.551 4.085 -1.727 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.685 0.126 -0.505 1.00 0.00 H new ATOM 0 HD12 ILE A 25 7.933 1.171 0.914 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.283 0.802 0.358 1.00 0.00 H new ATOM 206 N LYS A 26 9.788 3.515 0.522 1.00 0.00 N ATOM 207 CA LYS A 26 10.898 3.263 1.437 1.00 0.00 C ATOM 208 C LYS A 26 12.079 4.175 1.148 1.00 0.00 C ATOM 209 O LYS A 26 12.916 4.410 2.011 1.00 0.00 O ATOM 210 CB LYS A 26 11.336 1.803 1.332 1.00 0.00 C ATOM 211 CG LYS A 26 11.753 1.489 -0.101 1.00 0.00 C ATOM 212 CD LYS A 26 13.280 1.517 -0.215 1.00 0.00 C ATOM 213 CE LYS A 26 13.694 1.232 -1.661 1.00 0.00 C ATOM 214 NZ LYS A 26 15.180 1.285 -1.769 1.00 0.00 N ATOM 0 H LYS A 26 9.761 2.906 -0.296 1.00 0.00 H new ATOM 0 HA LYS A 26 10.551 3.472 2.449 1.00 0.00 H new ATOM 0 HB2 LYS A 26 12.167 1.614 2.012 1.00 0.00 H new ATOM 0 HB3 LYS A 26 10.520 1.147 1.635 1.00 0.00 H new ATOM 0 HG2 LYS A 26 11.375 0.509 -0.393 1.00 0.00 H new ATOM 0 HG3 LYS A 26 11.315 2.216 -0.785 1.00 0.00 H new ATOM 0 HD2 LYS A 26 13.660 2.490 0.097 1.00 0.00 H new ATOM 0 HD3 LYS A 26 13.718 0.774 0.452 1.00 0.00 H new ATOM 0 HE2 LYS A 26 13.331 0.252 -1.969 1.00 0.00 H new ATOM 0 HE3 LYS A 26 13.243 1.964 -2.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 15.464 1.092 -2.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 15.515 2.230 -1.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 15.599 0.571 -1.140 1.00 0.00 H new ATOM 228 N GLU A 27 12.138 4.677 -0.070 1.00 0.00 N ATOM 229 CA GLU A 27 13.224 5.558 -0.476 1.00 0.00 C ATOM 230 C GLU A 27 13.101 6.902 0.225 1.00 0.00 C ATOM 231 O GLU A 27 14.097 7.495 0.625 1.00 0.00 O ATOM 232 CB GLU A 27 13.194 5.766 -1.986 1.00 0.00 C ATOM 233 CG GLU A 27 14.480 6.459 -2.439 1.00 0.00 C ATOM 234 CD GLU A 27 14.488 6.600 -3.959 1.00 0.00 C ATOM 235 OE1 GLU A 27 15.310 7.350 -4.460 1.00 0.00 O ATOM 236 OE2 GLU A 27 13.670 5.960 -4.600 1.00 0.00 O ATOM 0 H GLU A 27 11.448 4.492 -0.798 1.00 0.00 H new ATOM 0 HA GLU A 27 14.170 5.094 -0.196 1.00 0.00 H new ATOM 0 HB2 GLU A 27 13.089 4.807 -2.492 1.00 0.00 H new ATOM 0 HB3 GLU A 27 12.329 6.368 -2.262 1.00 0.00 H new ATOM 0 HG2 GLU A 27 14.557 7.442 -1.974 1.00 0.00 H new ATOM 0 HG3 GLU A 27 15.347 5.884 -2.114 1.00 0.00 H new ATOM 243 N ILE A 28 11.867 7.377 0.361 1.00 0.00 N ATOM 244 CA ILE A 28 11.619 8.656 1.009 1.00 0.00 C ATOM 245 C ILE A 28 11.411 8.464 2.506 1.00 0.00 C ATOM 246 O ILE A 28 11.860 9.276 3.308 1.00 0.00 O ATOM 247 CB ILE A 28 10.393 9.335 0.393 1.00 0.00 C ATOM 248 CG1 ILE A 28 9.154 8.466 0.616 1.00 0.00 C ATOM 249 CG2 ILE A 28 10.613 9.519 -1.108 1.00 0.00 C ATOM 250 CD1 ILE A 28 8.262 9.110 1.681 1.00 0.00 C ATOM 0 H ILE A 28 11.029 6.897 0.033 1.00 0.00 H new ATOM 0 HA ILE A 28 12.490 9.293 0.856 1.00 0.00 H new ATOM 0 HB ILE A 28 10.246 10.306 0.866 1.00 0.00 H new ATOM 0 HG12 ILE A 28 8.602 8.355 -0.317 1.00 0.00 H new ATOM 0 HG13 ILE A 28 9.451 7.466 0.931 1.00 0.00 H new ATOM 0 HG21 ILE A 28 9.740 10.002 -1.547 1.00 0.00 H new ATOM 0 HG22 ILE A 28 11.493 10.140 -1.273 1.00 0.00 H new ATOM 0 HG23 ILE A 28 10.762 8.546 -1.576 1.00 0.00 H new ATOM 0 HD11 ILE A 28 7.379 8.490 1.839 1.00 0.00 H new ATOM 0 HD12 ILE A 28 8.816 9.198 2.615 1.00 0.00 H new ATOM 0 HD13 ILE A 28 7.954 10.101 1.347 1.00 0.00 H new ATOM 262 N VAL A 29 10.733 7.383 2.884 1.00 0.00 N ATOM 263 CA VAL A 29 10.491 7.114 4.288 1.00 0.00 C ATOM 264 C VAL A 29 11.802 6.847 5.017 1.00 0.00 C ATOM 265 O VAL A 29 11.997 7.298 6.146 1.00 0.00 O ATOM 266 CB VAL A 29 9.569 5.908 4.427 1.00 0.00 C ATOM 267 CG1 VAL A 29 9.508 5.475 5.888 1.00 0.00 C ATOM 268 CG2 VAL A 29 8.167 6.281 3.946 1.00 0.00 C ATOM 0 H VAL A 29 10.348 6.690 2.242 1.00 0.00 H new ATOM 0 HA VAL A 29 10.018 7.989 4.735 1.00 0.00 H new ATOM 0 HB VAL A 29 9.954 5.086 3.823 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.848 4.613 5.985 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.508 5.207 6.230 1.00 0.00 H new ATOM 0 HG13 VAL A 29 9.124 6.295 6.495 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.507 5.419 4.045 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.782 7.104 4.549 1.00 0.00 H new ATOM 0 HG23 VAL A 29 8.210 6.587 2.901 1.00 0.00 H new ATOM 278 N GLU A 30 12.692 6.093 4.376 1.00 0.00 N ATOM 279 CA GLU A 30 13.969 5.760 5.000 1.00 0.00 C ATOM 280 C GLU A 30 14.959 6.916 4.872 1.00 0.00 C ATOM 281 O GLU A 30 16.066 6.855 5.406 1.00 0.00 O ATOM 282 CB GLU A 30 14.557 4.503 4.355 1.00 0.00 C ATOM 283 CG GLU A 30 13.591 3.329 4.551 1.00 0.00 C ATOM 284 CD GLU A 30 13.461 2.999 6.035 1.00 0.00 C ATOM 285 OE1 GLU A 30 14.333 3.396 6.788 1.00 0.00 O ATOM 286 OE2 GLU A 30 12.489 2.354 6.396 1.00 0.00 O ATOM 0 H GLU A 30 12.556 5.707 3.442 1.00 0.00 H new ATOM 0 HA GLU A 30 13.790 5.574 6.059 1.00 0.00 H new ATOM 0 HB2 GLU A 30 14.729 4.673 3.292 1.00 0.00 H new ATOM 0 HB3 GLU A 30 15.524 4.271 4.801 1.00 0.00 H new ATOM 0 HG2 GLU A 30 12.613 3.580 4.139 1.00 0.00 H new ATOM 0 HG3 GLU A 30 13.952 2.456 4.007 1.00 0.00 H new ATOM 293 N ASN A 31 14.560 7.958 4.152 1.00 0.00 N ATOM 294 CA ASN A 31 15.418 9.111 3.948 1.00 0.00 C ATOM 295 C ASN A 31 14.973 10.276 4.827 1.00 0.00 C ATOM 296 O ASN A 31 15.697 11.257 4.996 1.00 0.00 O ATOM 297 CB ASN A 31 15.364 9.512 2.474 1.00 0.00 C ATOM 298 CG ASN A 31 16.383 10.603 2.206 1.00 0.00 C ATOM 299 OD1 ASN A 31 17.131 11.005 3.184 1.00 0.00 O flip ATOM 300 ND2 ASN A 31 16.495 11.100 1.084 1.00 0.00 N flip ATOM 0 H ASN A 31 13.647 8.025 3.701 1.00 0.00 H new ATOM 0 HA ASN A 31 16.440 8.853 4.224 1.00 0.00 H new ATOM 0 HB2 ASN A 31 15.568 8.647 1.844 1.00 0.00 H new ATOM 0 HB3 ASN A 31 14.364 9.863 2.219 1.00 0.00 H new ATOM 0 HD21 ASN A 31 15.901 10.776 0.321 1.00 0.00 H new ATOM 0 HD22 ASN A 31 17.182 11.836 0.918 1.00 0.00 H new ATOM 307 N GLU A 32 13.778 10.163 5.393 1.00 0.00 N ATOM 308 CA GLU A 32 13.255 11.213 6.253 1.00 0.00 C ATOM 309 C GLU A 32 13.632 10.970 7.702 1.00 0.00 C ATOM 310 O GLU A 32 14.763 11.228 8.110 1.00 0.00 O ATOM 311 CB GLU A 32 11.735 11.280 6.125 1.00 0.00 C ATOM 312 CG GLU A 32 11.349 11.927 4.795 1.00 0.00 C ATOM 313 CD GLU A 32 11.747 13.401 4.798 1.00 0.00 C ATOM 314 OE1 GLU A 32 11.889 13.958 3.723 1.00 0.00 O ATOM 315 OE2 GLU A 32 11.906 13.948 5.877 1.00 0.00 O ATOM 0 H GLU A 32 13.158 9.362 5.273 1.00 0.00 H new ATOM 0 HA GLU A 32 13.693 12.160 5.937 1.00 0.00 H new ATOM 0 HB2 GLU A 32 11.312 10.277 6.187 1.00 0.00 H new ATOM 0 HB3 GLU A 32 11.317 11.854 6.952 1.00 0.00 H new ATOM 0 HG2 GLU A 32 11.843 11.410 3.972 1.00 0.00 H new ATOM 0 HG3 GLU A 32 10.275 11.832 4.633 1.00 0.00 H new ATOM 322 N ASP A 33 12.677 10.474 8.477 1.00 0.00 N ATOM 323 CA ASP A 33 12.930 10.208 9.882 1.00 0.00 C ATOM 324 C ASP A 33 12.746 8.731 10.195 1.00 0.00 C ATOM 325 O ASP A 33 11.626 8.262 10.398 1.00 0.00 O ATOM 326 CB ASP A 33 11.980 11.036 10.748 1.00 0.00 C ATOM 327 CG ASP A 33 12.356 12.512 10.679 1.00 0.00 C ATOM 328 OD1 ASP A 33 11.601 13.320 11.195 1.00 0.00 O ATOM 329 OD2 ASP A 33 13.396 12.815 10.114 1.00 0.00 O ATOM 0 H ASP A 33 11.733 10.251 8.160 1.00 0.00 H new ATOM 0 HA ASP A 33 13.961 10.485 10.102 1.00 0.00 H new ATOM 0 HB2 ASP A 33 10.953 10.898 10.408 1.00 0.00 H new ATOM 0 HB3 ASP A 33 12.023 10.690 11.781 1.00 0.00 H new ATOM 334 N LYS A 34 13.854 8.008 10.246 1.00 0.00 N ATOM 335 CA LYS A 34 13.811 6.580 10.548 1.00 0.00 C ATOM 336 C LYS A 34 13.214 6.348 11.937 1.00 0.00 C ATOM 337 O LYS A 34 12.478 5.388 12.155 1.00 0.00 O ATOM 338 CB LYS A 34 15.222 5.987 10.492 1.00 0.00 C ATOM 339 CG LYS A 34 15.723 5.995 9.047 1.00 0.00 C ATOM 340 CD LYS A 34 17.145 5.432 8.994 1.00 0.00 C ATOM 341 CE LYS A 34 17.673 5.514 7.560 1.00 0.00 C ATOM 342 NZ LYS A 34 16.935 4.543 6.703 1.00 0.00 N ATOM 0 H LYS A 34 14.790 8.380 10.084 1.00 0.00 H new ATOM 0 HA LYS A 34 13.184 6.089 9.804 1.00 0.00 H new ATOM 0 HB2 LYS A 34 15.896 6.565 11.125 1.00 0.00 H new ATOM 0 HB3 LYS A 34 15.215 4.968 10.880 1.00 0.00 H new ATOM 0 HG2 LYS A 34 15.061 5.399 8.419 1.00 0.00 H new ATOM 0 HG3 LYS A 34 15.708 7.011 8.652 1.00 0.00 H new ATOM 0 HD2 LYS A 34 17.795 5.994 9.665 1.00 0.00 H new ATOM 0 HD3 LYS A 34 17.151 4.397 9.336 1.00 0.00 H new ATOM 0 HE2 LYS A 34 17.549 6.525 7.173 1.00 0.00 H new ATOM 0 HE3 LYS A 34 18.740 5.294 7.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 17.571 3.766 6.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 16.125 4.160 7.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 16.593 5.025 5.847 1.00 0.00 H new ATOM 356 N ARG A 35 13.546 7.234 12.869 1.00 0.00 N ATOM 357 CA ARG A 35 13.049 7.128 14.240 1.00 0.00 C ATOM 358 C ARG A 35 11.539 7.349 14.279 1.00 0.00 C ATOM 359 O ARG A 35 10.867 6.954 15.231 1.00 0.00 O ATOM 360 CB ARG A 35 13.728 8.185 15.102 1.00 0.00 C ATOM 361 CG ARG A 35 15.242 7.995 15.038 1.00 0.00 C ATOM 362 CD ARG A 35 15.913 9.347 15.245 1.00 0.00 C ATOM 363 NE ARG A 35 17.363 9.186 15.327 1.00 0.00 N ATOM 364 CZ ARG A 35 18.182 10.235 15.285 1.00 0.00 C ATOM 365 NH1 ARG A 35 17.698 11.438 15.148 1.00 0.00 N ATOM 366 NH2 ARG A 35 19.474 10.059 15.376 1.00 0.00 N ATOM 0 H ARG A 35 14.157 8.034 12.703 1.00 0.00 H new ATOM 0 HA ARG A 35 13.272 6.131 14.619 1.00 0.00 H new ATOM 0 HB2 ARG A 35 13.460 9.182 14.752 1.00 0.00 H new ATOM 0 HB3 ARG A 35 13.384 8.106 16.133 1.00 0.00 H new ATOM 0 HG2 ARG A 35 15.567 7.291 15.804 1.00 0.00 H new ATOM 0 HG3 ARG A 35 15.530 7.574 14.075 1.00 0.00 H new ATOM 0 HD2 ARG A 35 15.660 10.016 14.422 1.00 0.00 H new ATOM 0 HD3 ARG A 35 15.539 9.810 16.158 1.00 0.00 H new ATOM 0 HE ARG A 35 17.756 8.249 15.418 1.00 0.00 H new ATOM 0 HH11 ARG A 35 16.690 11.577 15.073 1.00 0.00 H new ATOM 0 HH12 ARG A 35 18.327 12.240 15.116 1.00 0.00 H new ATOM 0 HH21 ARG A 35 19.855 9.118 15.479 1.00 0.00 H new ATOM 0 HH22 ARG A 35 20.102 10.862 15.344 1.00 0.00 H new ATOM 380 N LYS A 36 11.016 7.979 13.239 1.00 0.00 N ATOM 381 CA LYS A 36 9.586 8.252 13.153 1.00 0.00 C ATOM 382 C LYS A 36 9.052 7.861 11.773 1.00 0.00 C ATOM 383 O LYS A 36 8.935 8.704 10.883 1.00 0.00 O ATOM 384 CB LYS A 36 9.312 9.735 13.407 1.00 0.00 C ATOM 385 CG LYS A 36 10.330 10.268 14.412 1.00 0.00 C ATOM 386 CD LYS A 36 10.018 11.730 14.727 1.00 0.00 C ATOM 387 CE LYS A 36 10.919 12.210 15.864 1.00 0.00 C ATOM 388 NZ LYS A 36 10.598 11.455 17.110 1.00 0.00 N ATOM 0 H LYS A 36 11.558 8.312 12.442 1.00 0.00 H new ATOM 0 HA LYS A 36 9.077 7.660 13.914 1.00 0.00 H new ATOM 0 HB2 LYS A 36 9.377 10.294 12.474 1.00 0.00 H new ATOM 0 HB3 LYS A 36 8.300 9.870 13.790 1.00 0.00 H new ATOM 0 HG2 LYS A 36 10.301 9.674 15.325 1.00 0.00 H new ATOM 0 HG3 LYS A 36 11.338 10.179 14.007 1.00 0.00 H new ATOM 0 HD2 LYS A 36 10.174 12.345 13.841 1.00 0.00 H new ATOM 0 HD3 LYS A 36 8.971 11.837 15.009 1.00 0.00 H new ATOM 0 HE2 LYS A 36 11.966 12.064 15.598 1.00 0.00 H new ATOM 0 HE3 LYS A 36 10.777 13.278 16.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 10.866 12.023 17.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 9.578 11.256 17.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 11.126 10.559 17.119 1.00 0.00 H new ATOM 402 N PRO A 37 8.731 6.608 11.580 1.00 0.00 N ATOM 403 CA PRO A 37 8.208 6.098 10.283 1.00 0.00 C ATOM 404 C PRO A 37 6.782 6.561 10.002 1.00 0.00 C ATOM 405 O PRO A 37 6.015 6.846 10.922 1.00 0.00 O ATOM 406 CB PRO A 37 8.288 4.580 10.435 1.00 0.00 C ATOM 407 CG PRO A 37 8.177 4.334 11.897 1.00 0.00 C ATOM 408 CD PRO A 37 8.820 5.534 12.582 1.00 0.00 C ATOM 0 HA PRO A 37 8.781 6.473 9.435 1.00 0.00 H new ATOM 0 HB2 PRO A 37 7.484 4.086 9.889 1.00 0.00 H new ATOM 0 HB3 PRO A 37 9.227 4.193 10.040 1.00 0.00 H new ATOM 0 HG2 PRO A 37 7.134 4.229 12.196 1.00 0.00 H new ATOM 0 HG3 PRO A 37 8.683 3.410 12.175 1.00 0.00 H new ATOM 0 HD2 PRO A 37 8.294 5.799 13.499 1.00 0.00 H new ATOM 0 HD3 PRO A 37 9.855 5.329 12.856 1.00 0.00 H new ATOM 416 N TYR A 38 6.434 6.635 8.721 1.00 0.00 N ATOM 417 CA TYR A 38 5.098 7.065 8.325 1.00 0.00 C ATOM 418 C TYR A 38 4.128 5.888 8.392 1.00 0.00 C ATOM 419 O TYR A 38 4.455 4.832 8.934 1.00 0.00 O ATOM 420 CB TYR A 38 5.129 7.627 6.897 1.00 0.00 C ATOM 421 CG TYR A 38 6.062 8.814 6.838 1.00 0.00 C ATOM 422 CD1 TYR A 38 5.546 10.115 6.744 1.00 0.00 C ATOM 423 CD2 TYR A 38 7.447 8.612 6.895 1.00 0.00 C ATOM 424 CE1 TYR A 38 6.418 11.211 6.709 1.00 0.00 C ATOM 425 CE2 TYR A 38 8.317 9.706 6.855 1.00 0.00 C ATOM 426 CZ TYR A 38 7.804 11.006 6.763 1.00 0.00 C ATOM 427 OH TYR A 38 8.662 12.085 6.730 1.00 0.00 O ATOM 0 H TYR A 38 7.054 6.404 7.944 1.00 0.00 H new ATOM 0 HA TYR A 38 4.763 7.844 9.010 1.00 0.00 H new ATOM 0 HB2 TYR A 38 5.460 6.857 6.200 1.00 0.00 H new ATOM 0 HB3 TYR A 38 4.126 7.925 6.591 1.00 0.00 H new ATOM 0 HD1 TYR A 38 4.478 10.272 6.699 1.00 0.00 H new ATOM 0 HD2 TYR A 38 7.843 7.610 6.970 1.00 0.00 H new ATOM 0 HE1 TYR A 38 6.023 12.214 6.640 1.00 0.00 H new ATOM 0 HE2 TYR A 38 9.385 9.548 6.895 1.00 0.00 H new ATOM 0 HH TYR A 38 9.202 12.099 7.548 1.00 0.00 H new ATOM 437 N SER A 39 2.940 6.073 7.833 1.00 0.00 N ATOM 438 CA SER A 39 1.931 5.017 7.827 1.00 0.00 C ATOM 439 C SER A 39 1.271 4.943 6.465 1.00 0.00 C ATOM 440 O SER A 39 0.909 5.969 5.903 1.00 0.00 O ATOM 441 CB SER A 39 0.867 5.297 8.883 1.00 0.00 C ATOM 442 OG SER A 39 0.599 6.693 8.923 1.00 0.00 O ATOM 0 H SER A 39 2.650 6.939 7.379 1.00 0.00 H new ATOM 0 HA SER A 39 2.420 4.069 8.051 1.00 0.00 H new ATOM 0 HB2 SER A 39 -0.045 4.747 8.651 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.208 4.953 9.859 1.00 0.00 H new ATOM 0 HG SER A 39 -0.086 6.875 9.600 1.00 0.00 H new ATOM 448 N ASP A 40 1.131 3.727 5.935 1.00 0.00 N ATOM 449 CA ASP A 40 0.523 3.526 4.618 1.00 0.00 C ATOM 450 C ASP A 40 -0.366 4.710 4.237 1.00 0.00 C ATOM 451 O ASP A 40 -0.292 5.224 3.124 1.00 0.00 O ATOM 452 CB ASP A 40 -0.309 2.243 4.622 1.00 0.00 C ATOM 453 CG ASP A 40 -1.429 2.357 5.650 1.00 0.00 C ATOM 454 OD1 ASP A 40 -2.365 1.580 5.567 1.00 0.00 O ATOM 455 OD2 ASP A 40 -1.331 3.219 6.508 1.00 0.00 O ATOM 0 H ASP A 40 1.430 2.868 6.396 1.00 0.00 H new ATOM 0 HA ASP A 40 1.323 3.444 3.883 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.729 2.068 3.631 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.325 1.388 4.855 1.00 0.00 H new ATOM 460 N GLN A 41 -1.191 5.155 5.175 1.00 0.00 N ATOM 461 CA GLN A 41 -2.074 6.282 4.916 1.00 0.00 C ATOM 462 C GLN A 41 -1.286 7.570 4.693 1.00 0.00 C ATOM 463 O GLN A 41 -1.510 8.284 3.714 1.00 0.00 O ATOM 464 CB GLN A 41 -3.033 6.459 6.096 1.00 0.00 C ATOM 465 CG GLN A 41 -3.800 7.769 5.935 1.00 0.00 C ATOM 466 CD GLN A 41 -4.468 7.815 4.566 1.00 0.00 C ATOM 467 OE1 GLN A 41 -5.415 7.071 4.310 1.00 0.00 O ATOM 468 NE2 GLN A 41 -4.011 8.633 3.658 1.00 0.00 N ATOM 0 H GLN A 41 -1.267 4.758 6.111 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.637 6.072 4.006 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -3.729 5.621 6.142 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -2.477 6.464 7.033 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -4.552 7.859 6.719 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -3.121 8.614 6.046 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -3.226 9.248 3.874 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -4.438 8.658 2.732 1.00 0.00 H new ATOM 477 N GLU A 42 -0.370 7.872 5.602 1.00 0.00 N ATOM 478 CA GLU A 42 0.416 9.082 5.488 1.00 0.00 C ATOM 479 C GLU A 42 1.288 9.052 4.241 1.00 0.00 C ATOM 480 O GLU A 42 1.383 10.041 3.519 1.00 0.00 O ATOM 481 CB GLU A 42 1.300 9.228 6.724 1.00 0.00 C ATOM 482 CG GLU A 42 0.432 9.434 7.967 1.00 0.00 C ATOM 483 CD GLU A 42 -0.324 10.751 7.863 1.00 0.00 C ATOM 484 OE1 GLU A 42 0.102 11.595 7.094 1.00 0.00 O ATOM 485 OE2 GLU A 42 -1.320 10.896 8.554 1.00 0.00 O ATOM 0 H GLU A 42 -0.157 7.299 6.418 1.00 0.00 H new ATOM 0 HA GLU A 42 -0.264 9.931 5.411 1.00 0.00 H new ATOM 0 HB2 GLU A 42 1.919 8.339 6.846 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.977 10.073 6.599 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -0.272 8.608 8.070 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.056 9.433 8.861 1.00 0.00 H new ATOM 492 N ILE A 43 1.916 7.911 3.995 1.00 0.00 N ATOM 493 CA ILE A 43 2.787 7.757 2.838 1.00 0.00 C ATOM 494 C ILE A 43 1.989 7.989 1.577 1.00 0.00 C ATOM 495 O ILE A 43 2.450 8.641 0.649 1.00 0.00 O ATOM 496 CB ILE A 43 3.394 6.350 2.800 1.00 0.00 C ATOM 497 CG1 ILE A 43 3.413 5.770 4.208 1.00 0.00 C ATOM 498 CG2 ILE A 43 4.825 6.419 2.268 1.00 0.00 C ATOM 499 CD1 ILE A 43 4.599 4.817 4.377 1.00 0.00 C ATOM 0 H ILE A 43 1.839 7.079 4.580 1.00 0.00 H new ATOM 0 HA ILE A 43 3.595 8.485 2.910 1.00 0.00 H new ATOM 0 HB ILE A 43 2.793 5.717 2.147 1.00 0.00 H new ATOM 0 HG12 ILE A 43 3.479 6.576 4.939 1.00 0.00 H new ATOM 0 HG13 ILE A 43 2.481 5.239 4.402 1.00 0.00 H new ATOM 0 HG21 ILE A 43 5.253 5.417 2.243 1.00 0.00 H new ATOM 0 HG22 ILE A 43 4.819 6.836 1.261 1.00 0.00 H new ATOM 0 HG23 ILE A 43 5.425 7.053 2.920 1.00 0.00 H new ATOM 0 HD11 ILE A 43 4.598 4.411 5.389 1.00 0.00 H new ATOM 0 HD12 ILE A 43 4.516 4.001 3.659 1.00 0.00 H new ATOM 0 HD13 ILE A 43 5.529 5.359 4.204 1.00 0.00 H new ATOM 511 N ALA A 44 0.785 7.456 1.564 1.00 0.00 N ATOM 512 CA ALA A 44 -0.087 7.617 0.404 1.00 0.00 C ATOM 513 C ALA A 44 -0.513 9.074 0.258 1.00 0.00 C ATOM 514 O ALA A 44 -0.735 9.557 -0.851 1.00 0.00 O ATOM 515 CB ALA A 44 -1.326 6.725 0.524 1.00 0.00 C ATOM 0 H ALA A 44 0.386 6.913 2.330 1.00 0.00 H new ATOM 0 HA ALA A 44 0.473 7.318 -0.482 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -1.960 6.863 -0.352 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -1.018 5.681 0.589 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -1.883 6.995 1.421 1.00 0.00 H new ATOM 521 N ASN A 45 -0.644 9.762 1.387 1.00 0.00 N ATOM 522 CA ASN A 45 -1.062 11.162 1.365 1.00 0.00 C ATOM 523 C ASN A 45 0.012 12.049 0.750 1.00 0.00 C ATOM 524 O ASN A 45 -0.258 12.825 -0.160 1.00 0.00 O ATOM 525 CB ASN A 45 -1.366 11.635 2.788 1.00 0.00 C ATOM 526 CG ASN A 45 -1.778 13.105 2.780 1.00 0.00 C ATOM 527 OD1 ASN A 45 -2.589 13.520 1.952 1.00 0.00 O ATOM 528 ND2 ASN A 45 -1.269 13.922 3.663 1.00 0.00 N ATOM 0 H ASN A 45 -0.470 9.381 2.317 1.00 0.00 H new ATOM 0 HA ASN A 45 -1.960 11.237 0.752 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -2.164 11.029 3.218 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -0.488 11.500 3.419 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -1.543 14.904 3.667 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -0.597 13.578 4.349 1.00 0.00 H new ATOM 535 N ILE A 46 1.228 11.925 1.248 1.00 0.00 N ATOM 536 CA ILE A 46 2.336 12.717 0.738 1.00 0.00 C ATOM 537 C ILE A 46 2.633 12.343 -0.710 1.00 0.00 C ATOM 538 O ILE A 46 2.927 13.199 -1.536 1.00 0.00 O ATOM 539 CB ILE A 46 3.574 12.486 1.597 1.00 0.00 C ATOM 540 CG1 ILE A 46 3.224 12.715 3.069 1.00 0.00 C ATOM 541 CG2 ILE A 46 4.666 13.473 1.188 1.00 0.00 C ATOM 542 CD1 ILE A 46 3.814 11.585 3.903 1.00 0.00 C ATOM 0 H ILE A 46 1.475 11.286 2.003 1.00 0.00 H new ATOM 0 HA ILE A 46 2.062 13.771 0.778 1.00 0.00 H new ATOM 0 HB ILE A 46 3.926 11.464 1.456 1.00 0.00 H new ATOM 0 HG12 ILE A 46 3.617 13.675 3.404 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.142 12.752 3.197 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.552 13.310 1.801 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.918 13.322 0.138 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.308 14.492 1.332 1.00 0.00 H new ATOM 0 HD11 ILE A 46 3.569 11.742 4.953 1.00 0.00 H new ATOM 0 HD12 ILE A 46 3.399 10.633 3.571 1.00 0.00 H new ATOM 0 HD13 ILE A 46 4.897 11.571 3.782 1.00 0.00 H new ATOM 554 N LEU A 47 2.558 11.050 -1.002 1.00 0.00 N ATOM 555 CA LEU A 47 2.826 10.550 -2.346 1.00 0.00 C ATOM 556 C LEU A 47 1.855 11.140 -3.349 1.00 0.00 C ATOM 557 O LEU A 47 2.194 11.344 -4.514 1.00 0.00 O ATOM 558 CB LEU A 47 2.740 9.021 -2.365 1.00 0.00 C ATOM 559 CG LEU A 47 4.138 8.410 -2.175 1.00 0.00 C ATOM 560 CD1 LEU A 47 4.905 9.132 -1.066 1.00 0.00 C ATOM 561 CD2 LEU A 47 4.002 6.929 -1.813 1.00 0.00 C ATOM 0 H LEU A 47 2.313 10.327 -0.325 1.00 0.00 H new ATOM 0 HA LEU A 47 3.834 10.855 -2.629 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.074 8.677 -1.574 1.00 0.00 H new ATOM 0 HB3 LEU A 47 2.313 8.685 -3.310 1.00 0.00 H new ATOM 0 HG LEU A 47 4.691 8.519 -3.108 1.00 0.00 H new ATOM 0 HD11 LEU A 47 5.890 8.680 -0.952 1.00 0.00 H new ATOM 0 HD12 LEU A 47 5.016 10.185 -1.326 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.356 9.046 -0.128 1.00 0.00 H new ATOM 0 HD21 LEU A 47 4.993 6.495 -1.678 1.00 0.00 H new ATOM 0 HD22 LEU A 47 3.434 6.831 -0.888 1.00 0.00 H new ATOM 0 HD23 LEU A 47 3.482 6.405 -2.615 1.00 0.00 H new ATOM 573 N LYS A 48 0.648 11.415 -2.895 1.00 0.00 N ATOM 574 CA LYS A 48 -0.359 11.986 -3.775 1.00 0.00 C ATOM 575 C LYS A 48 -0.073 13.465 -4.021 1.00 0.00 C ATOM 576 O LYS A 48 -0.676 14.085 -4.895 1.00 0.00 O ATOM 577 CB LYS A 48 -1.745 11.817 -3.150 1.00 0.00 C ATOM 578 CG LYS A 48 -2.210 13.143 -2.537 1.00 0.00 C ATOM 579 CD LYS A 48 -3.455 12.902 -1.689 1.00 0.00 C ATOM 580 CE LYS A 48 -3.878 14.217 -1.031 1.00 0.00 C ATOM 581 NZ LYS A 48 -4.268 15.200 -2.083 1.00 0.00 N ATOM 0 H LYS A 48 0.341 11.256 -1.935 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.330 11.464 -4.731 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -2.457 11.488 -3.907 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -1.715 11.043 -2.383 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.417 13.571 -1.924 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -2.428 13.864 -3.325 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -4.263 12.516 -2.310 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -3.251 12.150 -0.927 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -4.714 14.044 -0.353 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.059 14.616 -0.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -4.846 15.953 -1.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -3.413 15.616 -2.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -4.818 14.718 -2.822 1.00 0.00 H new ATOM 595 N GLU A 49 0.837 14.027 -3.232 1.00 0.00 N ATOM 596 CA GLU A 49 1.175 15.437 -3.370 1.00 0.00 C ATOM 597 C GLU A 49 2.282 15.629 -4.401 1.00 0.00 C ATOM 598 O GLU A 49 2.489 16.733 -4.902 1.00 0.00 O ATOM 599 CB GLU A 49 1.628 15.997 -2.016 1.00 0.00 C ATOM 600 CG GLU A 49 0.447 15.997 -1.040 1.00 0.00 C ATOM 601 CD GLU A 49 0.910 16.445 0.342 1.00 0.00 C ATOM 602 OE1 GLU A 49 2.098 16.666 0.506 1.00 0.00 O ATOM 603 OE2 GLU A 49 0.067 16.563 1.217 1.00 0.00 O ATOM 0 H GLU A 49 1.348 13.534 -2.499 1.00 0.00 H new ATOM 0 HA GLU A 49 0.288 15.973 -3.709 1.00 0.00 H new ATOM 0 HB2 GLU A 49 2.444 15.394 -1.616 1.00 0.00 H new ATOM 0 HB3 GLU A 49 2.011 17.010 -2.140 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -0.335 16.663 -1.404 1.00 0.00 H new ATOM 0 HG3 GLU A 49 0.014 14.999 -0.981 1.00 0.00 H new ATOM 610 N LYS A 50 3.008 14.556 -4.696 1.00 0.00 N ATOM 611 CA LYS A 50 4.107 14.628 -5.645 1.00 0.00 C ATOM 612 C LYS A 50 3.595 14.359 -7.050 1.00 0.00 C ATOM 613 O LYS A 50 3.548 15.254 -7.894 1.00 0.00 O ATOM 614 CB LYS A 50 5.150 13.571 -5.287 1.00 0.00 C ATOM 615 CG LYS A 50 5.271 13.460 -3.765 1.00 0.00 C ATOM 616 CD LYS A 50 6.031 14.661 -3.198 1.00 0.00 C ATOM 617 CE LYS A 50 5.771 14.756 -1.695 1.00 0.00 C ATOM 618 NZ LYS A 50 6.829 15.593 -1.059 1.00 0.00 N ATOM 0 H LYS A 50 2.855 13.632 -4.293 1.00 0.00 H new ATOM 0 HA LYS A 50 4.551 15.623 -5.604 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.865 12.608 -5.710 1.00 0.00 H new ATOM 0 HB3 LYS A 50 6.114 13.837 -5.720 1.00 0.00 H new ATOM 0 HG2 LYS A 50 4.278 13.407 -3.318 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.789 12.538 -3.502 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.099 14.554 -3.388 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.709 15.577 -3.693 1.00 0.00 H new ATOM 0 HE2 LYS A 50 4.789 15.192 -1.512 1.00 0.00 H new ATOM 0 HE3 LYS A 50 5.765 13.760 -1.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 6.652 15.658 -0.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 7.760 15.159 -1.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 6.814 16.546 -1.474 1.00 0.00 H new ATOM 632 N GLY A 51 3.209 13.112 -7.287 1.00 0.00 N ATOM 633 CA GLY A 51 2.694 12.723 -8.599 1.00 0.00 C ATOM 634 C GLY A 51 2.457 11.221 -8.688 1.00 0.00 C ATOM 635 O GLY A 51 2.441 10.651 -9.780 1.00 0.00 O ATOM 0 H GLY A 51 3.241 12.359 -6.600 1.00 0.00 H new ATOM 0 HA2 GLY A 51 1.761 13.251 -8.795 1.00 0.00 H new ATOM 0 HA3 GLY A 51 3.400 13.027 -9.372 1.00 0.00 H new ATOM 639 N PHE A 52 2.272 10.584 -7.540 1.00 0.00 N ATOM 640 CA PHE A 52 2.040 9.150 -7.513 1.00 0.00 C ATOM 641 C PHE A 52 0.553 8.857 -7.388 1.00 0.00 C ATOM 642 O PHE A 52 0.108 7.745 -7.674 1.00 0.00 O ATOM 643 CB PHE A 52 2.775 8.533 -6.328 1.00 0.00 C ATOM 644 CG PHE A 52 4.247 8.862 -6.410 1.00 0.00 C ATOM 645 CD1 PHE A 52 4.816 9.783 -5.520 1.00 0.00 C ATOM 646 CD2 PHE A 52 5.042 8.246 -7.378 1.00 0.00 C ATOM 647 CE1 PHE A 52 6.181 10.083 -5.604 1.00 0.00 C ATOM 648 CE2 PHE A 52 6.403 8.544 -7.461 1.00 0.00 C ATOM 649 CZ PHE A 52 6.975 9.463 -6.575 1.00 0.00 C ATOM 0 H PHE A 52 2.278 11.034 -6.624 1.00 0.00 H new ATOM 0 HA PHE A 52 2.412 8.719 -8.443 1.00 0.00 H new ATOM 0 HB2 PHE A 52 2.360 8.912 -5.394 1.00 0.00 H new ATOM 0 HB3 PHE A 52 2.634 7.452 -6.324 1.00 0.00 H new ATOM 0 HD1 PHE A 52 4.202 10.261 -4.770 1.00 0.00 H new ATOM 0 HD2 PHE A 52 4.603 7.537 -8.064 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.621 10.793 -4.919 1.00 0.00 H new ATOM 0 HE2 PHE A 52 7.015 8.064 -8.210 1.00 0.00 H new ATOM 0 HZ PHE A 52 8.028 9.694 -6.640 1.00 0.00 H new ATOM 659 N LYS A 53 -0.202 9.866 -6.958 1.00 0.00 N ATOM 660 CA LYS A 53 -1.643 9.730 -6.792 1.00 0.00 C ATOM 661 C LYS A 53 -2.012 8.293 -6.449 1.00 0.00 C ATOM 662 O LYS A 53 -3.022 7.768 -6.919 1.00 0.00 O ATOM 663 CB LYS A 53 -2.355 10.162 -8.074 1.00 0.00 C ATOM 664 CG LYS A 53 -1.516 9.759 -9.289 1.00 0.00 C ATOM 665 CD LYS A 53 -2.337 9.953 -10.564 1.00 0.00 C ATOM 666 CE LYS A 53 -3.151 8.686 -10.837 1.00 0.00 C ATOM 667 NZ LYS A 53 -4.330 9.025 -11.683 1.00 0.00 N ATOM 0 H LYS A 53 0.164 10.788 -6.718 1.00 0.00 H new ATOM 0 HA LYS A 53 -1.961 10.372 -5.970 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -3.340 9.697 -8.129 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -2.511 11.241 -8.069 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -0.608 10.361 -9.333 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -1.204 8.718 -9.200 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -3.002 10.810 -10.456 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -1.678 10.165 -11.406 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -2.531 7.944 -11.340 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -3.480 8.243 -9.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -4.883 8.164 -11.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -4.925 9.719 -11.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -4.006 9.429 -12.585 1.00 0.00 H new ATOM 681 N VAL A 54 -1.185 7.660 -5.624 1.00 0.00 N ATOM 682 CA VAL A 54 -1.440 6.281 -5.228 1.00 0.00 C ATOM 683 C VAL A 54 -2.297 6.245 -3.965 1.00 0.00 C ATOM 684 O VAL A 54 -2.178 7.107 -3.096 1.00 0.00 O ATOM 685 CB VAL A 54 -0.117 5.549 -4.984 1.00 0.00 C ATOM 686 CG1 VAL A 54 0.658 6.251 -3.874 1.00 0.00 C ATOM 687 CG2 VAL A 54 -0.391 4.094 -4.585 1.00 0.00 C ATOM 0 H VAL A 54 -0.344 8.073 -5.221 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.978 5.780 -6.033 1.00 0.00 H new ATOM 0 HB VAL A 54 0.474 5.561 -5.900 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.599 5.729 -3.701 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.862 7.280 -4.168 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.067 6.246 -2.958 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.555 3.580 -4.413 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -0.987 4.073 -3.672 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -0.936 3.594 -5.386 1.00 0.00 H new ATOM 697 N ALA A 55 -3.159 5.238 -3.878 1.00 0.00 N ATOM 698 CA ALA A 55 -4.038 5.086 -2.727 1.00 0.00 C ATOM 699 C ALA A 55 -3.340 4.317 -1.608 1.00 0.00 C ATOM 700 O ALA A 55 -2.334 3.632 -1.829 1.00 0.00 O ATOM 701 CB ALA A 55 -5.314 4.348 -3.139 1.00 0.00 C ATOM 0 H ALA A 55 -3.267 4.516 -4.590 1.00 0.00 H new ATOM 0 HA ALA A 55 -4.294 6.080 -2.359 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -5.967 4.238 -2.273 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -5.830 4.917 -3.912 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -5.055 3.362 -3.526 1.00 0.00 H new ATOM 707 N ARG A 56 -3.889 4.433 -0.405 1.00 0.00 N ATOM 708 CA ARG A 56 -3.326 3.751 0.752 1.00 0.00 C ATOM 709 C ARG A 56 -3.449 2.242 0.590 1.00 0.00 C ATOM 710 O ARG A 56 -2.689 1.476 1.176 1.00 0.00 O ATOM 711 CB ARG A 56 -4.066 4.195 2.021 1.00 0.00 C ATOM 712 CG ARG A 56 -3.622 3.334 3.204 1.00 0.00 C ATOM 713 CD ARG A 56 -4.691 2.282 3.504 1.00 0.00 C ATOM 714 NE ARG A 56 -5.907 2.922 3.986 1.00 0.00 N ATOM 715 CZ ARG A 56 -7.053 2.256 4.052 1.00 0.00 C ATOM 716 NH1 ARG A 56 -7.106 1.008 3.675 1.00 0.00 N ATOM 717 NH2 ARG A 56 -8.128 2.852 4.491 1.00 0.00 N ATOM 0 H ARG A 56 -4.720 4.990 -0.206 1.00 0.00 H new ATOM 0 HA ARG A 56 -2.271 4.010 0.834 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -3.859 5.246 2.225 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -5.143 4.104 1.876 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -2.673 2.848 2.977 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -3.458 3.960 4.081 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -4.907 1.706 2.604 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -4.321 1.580 4.251 1.00 0.00 H new ATOM 0 HE ARG A 56 -5.877 3.899 4.278 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -6.266 0.544 3.329 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -7.987 0.497 3.726 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -8.087 3.828 4.783 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -9.009 2.341 4.542 1.00 0.00 H new ATOM 731 N ARG A 57 -4.409 1.820 -0.213 1.00 0.00 N ATOM 732 CA ARG A 57 -4.623 0.403 -0.440 1.00 0.00 C ATOM 733 C ARG A 57 -3.482 -0.208 -1.245 1.00 0.00 C ATOM 734 O ARG A 57 -3.098 -1.355 -1.018 1.00 0.00 O ATOM 735 CB ARG A 57 -5.953 0.180 -1.169 1.00 0.00 C ATOM 736 CG ARG A 57 -7.093 0.054 -0.148 1.00 0.00 C ATOM 737 CD ARG A 57 -7.154 -1.380 0.389 1.00 0.00 C ATOM 738 NE ARG A 57 -8.073 -1.462 1.518 1.00 0.00 N ATOM 739 CZ ARG A 57 -7.893 -2.352 2.487 1.00 0.00 C ATOM 740 NH1 ARG A 57 -6.844 -3.127 2.481 1.00 0.00 N ATOM 741 NH2 ARG A 57 -8.766 -2.443 3.451 1.00 0.00 N ATOM 0 H ARG A 57 -5.049 2.434 -0.716 1.00 0.00 H new ATOM 0 HA ARG A 57 -4.656 -0.090 0.531 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -6.150 1.011 -1.847 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -5.897 -0.722 -1.778 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -6.936 0.753 0.673 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -8.042 0.318 -0.615 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -7.478 -2.057 -0.401 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -6.159 -1.702 0.698 1.00 0.00 H new ATOM 0 HE ARG A 57 -8.868 -0.825 1.564 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -6.158 -3.051 1.730 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -6.710 -3.809 3.227 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -9.583 -1.832 3.459 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -8.632 -3.125 4.198 1.00 0.00 H new ATOM 755 N THR A 58 -2.949 0.555 -2.192 1.00 0.00 N ATOM 756 CA THR A 58 -1.874 0.073 -3.017 1.00 0.00 C ATOM 757 C THR A 58 -0.556 0.196 -2.285 1.00 0.00 C ATOM 758 O THR A 58 0.289 -0.698 -2.336 1.00 0.00 O ATOM 759 CB THR A 58 -1.831 0.886 -4.300 1.00 0.00 C ATOM 760 OG1 THR A 58 -3.156 1.099 -4.759 1.00 0.00 O ATOM 761 CG2 THR A 58 -1.040 0.126 -5.352 1.00 0.00 C ATOM 0 H THR A 58 -3.251 1.507 -2.399 1.00 0.00 H new ATOM 0 HA THR A 58 -2.042 -0.978 -3.252 1.00 0.00 H new ATOM 0 HB THR A 58 -1.351 1.847 -4.114 1.00 0.00 H new ATOM 0 HG1 THR A 58 -3.135 1.625 -5.586 1.00 0.00 H new ATOM 0 HG21 THR A 58 -1.008 0.707 -6.273 1.00 0.00 H new ATOM 0 HG22 THR A 58 -0.025 -0.042 -4.993 1.00 0.00 H new ATOM 0 HG23 THR A 58 -1.520 -0.834 -5.545 1.00 0.00 H new ATOM 769 N VAL A 59 -0.379 1.328 -1.622 1.00 0.00 N ATOM 770 CA VAL A 59 0.854 1.575 -0.903 1.00 0.00 C ATOM 771 C VAL A 59 1.012 0.608 0.262 1.00 0.00 C ATOM 772 O VAL A 59 2.127 0.226 0.613 1.00 0.00 O ATOM 773 CB VAL A 59 0.887 3.011 -0.390 1.00 0.00 C ATOM 774 CG1 VAL A 59 0.295 3.074 1.017 1.00 0.00 C ATOM 775 CG2 VAL A 59 2.335 3.515 -0.348 1.00 0.00 C ATOM 0 H VAL A 59 -1.066 2.080 -1.568 1.00 0.00 H new ATOM 0 HA VAL A 59 1.683 1.420 -1.594 1.00 0.00 H new ATOM 0 HB VAL A 59 0.300 3.638 -1.061 1.00 0.00 H new ATOM 0 HG11 VAL A 59 0.322 4.102 1.377 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -0.737 2.724 0.993 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.878 2.440 1.686 1.00 0.00 H new ATOM 0 HG21 VAL A 59 2.353 4.541 0.019 1.00 0.00 H new ATOM 0 HG22 VAL A 59 2.922 2.881 0.317 1.00 0.00 H new ATOM 0 HG23 VAL A 59 2.761 3.481 -1.351 1.00 0.00 H new ATOM 785 N ALA A 60 -0.110 0.230 0.865 1.00 0.00 N ATOM 786 CA ALA A 60 -0.097 -0.679 1.999 1.00 0.00 C ATOM 787 C ALA A 60 0.357 -2.069 1.572 1.00 0.00 C ATOM 788 O ALA A 60 1.070 -2.758 2.300 1.00 0.00 O ATOM 789 CB ALA A 60 -1.494 -0.758 2.614 1.00 0.00 C ATOM 0 H ALA A 60 -1.040 0.541 0.585 1.00 0.00 H new ATOM 0 HA ALA A 60 0.606 -0.298 2.740 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -1.479 -1.441 3.464 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -1.800 0.233 2.950 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -2.200 -1.123 1.868 1.00 0.00 H new ATOM 795 N LYS A 61 -0.070 -2.472 0.384 1.00 0.00 N ATOM 796 CA LYS A 61 0.290 -3.770 -0.156 1.00 0.00 C ATOM 797 C LYS A 61 1.748 -3.785 -0.604 1.00 0.00 C ATOM 798 O LYS A 61 2.435 -4.800 -0.491 1.00 0.00 O ATOM 799 CB LYS A 61 -0.633 -4.109 -1.326 1.00 0.00 C ATOM 800 CG LYS A 61 -2.029 -4.439 -0.792 1.00 0.00 C ATOM 801 CD LYS A 61 -2.949 -4.793 -1.961 1.00 0.00 C ATOM 802 CE LYS A 61 -4.371 -5.020 -1.445 1.00 0.00 C ATOM 803 NZ LYS A 61 -4.432 -6.310 -0.700 1.00 0.00 N ATOM 0 H LYS A 61 -0.669 -1.914 -0.225 1.00 0.00 H new ATOM 0 HA LYS A 61 0.172 -4.522 0.624 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -0.685 -3.268 -2.018 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -0.235 -4.957 -1.884 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -1.975 -5.273 -0.092 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -2.431 -3.587 -0.243 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -2.943 -3.990 -2.698 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -2.586 -5.690 -2.464 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -4.668 -4.198 -0.794 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -5.073 -5.036 -2.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -5.423 -6.538 -0.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -4.022 -7.067 -1.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -3.893 -6.225 0.186 1.00 0.00 H new ATOM 817 N TYR A 62 2.202 -2.657 -1.141 1.00 0.00 N ATOM 818 CA TYR A 62 3.575 -2.550 -1.637 1.00 0.00 C ATOM 819 C TYR A 62 4.584 -2.593 -0.498 1.00 0.00 C ATOM 820 O TYR A 62 5.505 -3.408 -0.498 1.00 0.00 O ATOM 821 CB TYR A 62 3.739 -1.246 -2.421 1.00 0.00 C ATOM 822 CG TYR A 62 3.341 -1.467 -3.865 1.00 0.00 C ATOM 823 CD1 TYR A 62 2.346 -2.401 -4.192 1.00 0.00 C ATOM 824 CD2 TYR A 62 3.980 -0.744 -4.878 1.00 0.00 C ATOM 825 CE1 TYR A 62 2.000 -2.610 -5.533 1.00 0.00 C ATOM 826 CE2 TYR A 62 3.628 -0.948 -6.218 1.00 0.00 C ATOM 827 CZ TYR A 62 2.640 -1.883 -6.545 1.00 0.00 C ATOM 828 OH TYR A 62 2.299 -2.090 -7.866 1.00 0.00 O ATOM 0 H TYR A 62 1.646 -1.808 -1.245 1.00 0.00 H new ATOM 0 HA TYR A 62 3.766 -3.402 -2.289 1.00 0.00 H new ATOM 0 HB2 TYR A 62 3.122 -0.464 -1.979 1.00 0.00 H new ATOM 0 HB3 TYR A 62 4.773 -0.905 -2.366 1.00 0.00 H new ATOM 0 HD1 TYR A 62 1.848 -2.957 -3.412 1.00 0.00 H new ATOM 0 HD2 TYR A 62 4.747 -0.027 -4.626 1.00 0.00 H new ATOM 0 HE1 TYR A 62 1.239 -3.333 -5.787 1.00 0.00 H new ATOM 0 HE2 TYR A 62 4.119 -0.384 -6.998 1.00 0.00 H new ATOM 0 HH TYR A 62 2.837 -1.504 -8.438 1.00 0.00 H new ATOM 838 N ARG A 63 4.408 -1.715 0.476 1.00 0.00 N ATOM 839 CA ARG A 63 5.321 -1.668 1.611 1.00 0.00 C ATOM 840 C ARG A 63 5.653 -3.075 2.094 1.00 0.00 C ATOM 841 O ARG A 63 6.718 -3.310 2.664 1.00 0.00 O ATOM 842 CB ARG A 63 4.692 -0.868 2.752 1.00 0.00 C ATOM 843 CG ARG A 63 3.327 -1.462 3.097 1.00 0.00 C ATOM 844 CD ARG A 63 2.927 -1.051 4.513 1.00 0.00 C ATOM 845 NE ARG A 63 3.248 -2.122 5.448 1.00 0.00 N ATOM 846 CZ ARG A 63 2.631 -3.298 5.383 1.00 0.00 C ATOM 847 NH1 ARG A 63 1.723 -3.509 4.470 1.00 0.00 N ATOM 848 NH2 ARG A 63 2.934 -4.245 6.228 1.00 0.00 N ATOM 0 H ARG A 63 3.651 -1.032 0.506 1.00 0.00 H new ATOM 0 HA ARG A 63 6.243 -1.182 1.291 1.00 0.00 H new ATOM 0 HB2 ARG A 63 5.342 -0.889 3.627 1.00 0.00 H new ATOM 0 HB3 ARG A 63 4.583 0.177 2.461 1.00 0.00 H new ATOM 0 HG2 ARG A 63 2.579 -1.117 2.383 1.00 0.00 H new ATOM 0 HG3 ARG A 63 3.363 -2.549 3.020 1.00 0.00 H new ATOM 0 HD2 ARG A 63 3.450 -0.138 4.798 1.00 0.00 H new ATOM 0 HD3 ARG A 63 1.860 -0.831 4.550 1.00 0.00 H new ATOM 0 HE ARG A 63 3.958 -1.967 6.164 1.00 0.00 H new ATOM 0 HH11 ARG A 63 1.486 -2.772 3.806 1.00 0.00 H new ATOM 0 HH12 ARG A 63 1.250 -4.411 4.420 1.00 0.00 H new ATOM 0 HH21 ARG A 63 3.646 -4.084 6.941 1.00 0.00 H new ATOM 0 HH22 ARG A 63 2.459 -5.146 6.176 1.00 0.00 H new ATOM 862 N GLU A 64 4.733 -4.005 1.870 1.00 0.00 N ATOM 863 CA GLU A 64 4.936 -5.385 2.294 1.00 0.00 C ATOM 864 C GLU A 64 5.533 -6.219 1.166 1.00 0.00 C ATOM 865 O GLU A 64 6.154 -7.255 1.407 1.00 0.00 O ATOM 866 CB GLU A 64 3.602 -5.998 2.727 1.00 0.00 C ATOM 867 CG GLU A 64 3.837 -7.421 3.239 1.00 0.00 C ATOM 868 CD GLU A 64 2.514 -8.043 3.673 1.00 0.00 C ATOM 869 OE1 GLU A 64 2.552 -9.042 4.373 1.00 0.00 O ATOM 870 OE2 GLU A 64 1.485 -7.521 3.284 1.00 0.00 O ATOM 0 H GLU A 64 3.844 -3.831 1.400 1.00 0.00 H new ATOM 0 HA GLU A 64 5.631 -5.384 3.134 1.00 0.00 H new ATOM 0 HB2 GLU A 64 3.146 -5.390 3.508 1.00 0.00 H new ATOM 0 HB3 GLU A 64 2.907 -6.012 1.888 1.00 0.00 H new ATOM 0 HG2 GLU A 64 4.294 -8.027 2.457 1.00 0.00 H new ATOM 0 HG3 GLU A 64 4.533 -7.405 4.078 1.00 0.00 H new ATOM 877 N MET A 65 5.345 -5.763 -0.068 1.00 0.00 N ATOM 878 CA MET A 65 5.866 -6.473 -1.222 1.00 0.00 C ATOM 879 C MET A 65 7.365 -6.253 -1.350 1.00 0.00 C ATOM 880 O MET A 65 8.106 -7.159 -1.731 1.00 0.00 O ATOM 881 CB MET A 65 5.141 -6.004 -2.490 1.00 0.00 C ATOM 882 CG MET A 65 5.968 -4.930 -3.204 1.00 0.00 C ATOM 883 SD MET A 65 5.009 -4.230 -4.569 1.00 0.00 S ATOM 884 CE MET A 65 4.984 -5.710 -5.609 1.00 0.00 C ATOM 0 H MET A 65 4.837 -4.907 -0.291 1.00 0.00 H new ATOM 0 HA MET A 65 5.691 -7.541 -1.090 1.00 0.00 H new ATOM 0 HB2 MET A 65 4.976 -6.850 -3.157 1.00 0.00 H new ATOM 0 HB3 MET A 65 4.160 -5.606 -2.231 1.00 0.00 H new ATOM 0 HG2 MET A 65 6.246 -4.144 -2.501 1.00 0.00 H new ATOM 0 HG3 MET A 65 6.895 -5.362 -3.582 1.00 0.00 H new ATOM 0 HE1 MET A 65 4.868 -5.419 -6.653 1.00 0.00 H new ATOM 0 HE2 MET A 65 5.919 -6.257 -5.486 1.00 0.00 H new ATOM 0 HE3 MET A 65 4.150 -6.347 -5.315 1.00 0.00 H new ATOM 894 N LEU A 66 7.803 -5.040 -1.046 1.00 0.00 N ATOM 895 CA LEU A 66 9.214 -4.714 -1.147 1.00 0.00 C ATOM 896 C LEU A 66 10.021 -5.567 -0.187 1.00 0.00 C ATOM 897 O LEU A 66 10.755 -6.465 -0.601 1.00 0.00 O ATOM 898 CB LEU A 66 9.439 -3.235 -0.823 1.00 0.00 C ATOM 899 CG LEU A 66 9.332 -2.382 -2.107 1.00 0.00 C ATOM 900 CD1 LEU A 66 7.864 -2.022 -2.406 1.00 0.00 C ATOM 901 CD2 LEU A 66 10.151 -1.101 -1.931 1.00 0.00 C ATOM 0 H LEU A 66 7.208 -4.274 -0.731 1.00 0.00 H new ATOM 0 HA LEU A 66 9.541 -4.914 -2.167 1.00 0.00 H new ATOM 0 HB2 LEU A 66 8.702 -2.900 -0.093 1.00 0.00 H new ATOM 0 HB3 LEU A 66 10.421 -3.100 -0.370 1.00 0.00 H new ATOM 0 HG LEU A 66 9.721 -2.960 -2.945 1.00 0.00 H new ATOM 0 HD11 LEU A 66 7.814 -1.421 -3.314 1.00 0.00 H new ATOM 0 HD12 LEU A 66 7.286 -2.936 -2.543 1.00 0.00 H new ATOM 0 HD13 LEU A 66 7.452 -1.454 -1.572 1.00 0.00 H new ATOM 0 HD21 LEU A 66 10.079 -0.496 -2.835 1.00 0.00 H new ATOM 0 HD22 LEU A 66 9.764 -0.535 -1.083 1.00 0.00 H new ATOM 0 HD23 LEU A 66 11.195 -1.358 -1.749 1.00 0.00 H new ATOM 913 N GLY A 67 9.883 -5.279 1.095 1.00 0.00 N ATOM 914 CA GLY A 67 10.611 -6.037 2.105 1.00 0.00 C ATOM 915 C GLY A 67 10.368 -5.475 3.496 1.00 0.00 C ATOM 916 O GLY A 67 10.478 -6.190 4.492 1.00 0.00 O ATOM 0 H GLY A 67 9.284 -4.539 1.461 1.00 0.00 H new ATOM 0 HA2 GLY A 67 10.301 -7.082 2.073 1.00 0.00 H new ATOM 0 HA3 GLY A 67 11.678 -6.014 1.882 1.00 0.00 H new ATOM 920 N ILE A 68 10.045 -4.191 3.562 1.00 0.00 N ATOM 921 CA ILE A 68 9.797 -3.548 4.843 1.00 0.00 C ATOM 922 C ILE A 68 8.498 -4.067 5.478 1.00 0.00 C ATOM 923 O ILE A 68 7.416 -3.867 4.925 1.00 0.00 O ATOM 924 CB ILE A 68 9.704 -2.041 4.661 1.00 0.00 C ATOM 925 CG1 ILE A 68 11.117 -1.469 4.605 1.00 0.00 C ATOM 926 CG2 ILE A 68 8.956 -1.432 5.849 1.00 0.00 C ATOM 927 CD1 ILE A 68 11.153 -0.310 3.626 1.00 0.00 C ATOM 0 H ILE A 68 9.949 -3.579 2.751 1.00 0.00 H new ATOM 0 HA ILE A 68 10.629 -3.786 5.506 1.00 0.00 H new ATOM 0 HB ILE A 68 9.170 -1.807 3.740 1.00 0.00 H new ATOM 0 HG12 ILE A 68 11.425 -1.133 5.595 1.00 0.00 H new ATOM 0 HG13 ILE A 68 11.822 -2.241 4.297 1.00 0.00 H new ATOM 0 HG21 ILE A 68 8.888 -0.352 5.721 1.00 0.00 H new ATOM 0 HG22 ILE A 68 7.953 -1.855 5.903 1.00 0.00 H new ATOM 0 HG23 ILE A 68 9.494 -1.655 6.771 1.00 0.00 H new ATOM 0 HD11 ILE A 68 12.162 0.100 3.585 1.00 0.00 H new ATOM 0 HD12 ILE A 68 10.863 -0.661 2.636 1.00 0.00 H new ATOM 0 HD13 ILE A 68 10.460 0.465 3.954 1.00 0.00 H new ATOM 939 N PRO A 69 8.578 -4.723 6.614 1.00 0.00 N ATOM 940 CA PRO A 69 7.371 -5.268 7.315 1.00 0.00 C ATOM 941 C PRO A 69 6.284 -4.212 7.485 1.00 0.00 C ATOM 942 O PRO A 69 5.134 -4.419 7.097 1.00 0.00 O ATOM 943 CB PRO A 69 7.921 -5.682 8.682 1.00 0.00 C ATOM 944 CG PRO A 69 9.366 -5.960 8.454 1.00 0.00 C ATOM 945 CD PRO A 69 9.816 -5.026 7.342 1.00 0.00 C ATOM 0 HA PRO A 69 6.903 -6.081 6.760 1.00 0.00 H new ATOM 0 HB2 PRO A 69 7.784 -4.890 9.418 1.00 0.00 H new ATOM 0 HB3 PRO A 69 7.406 -6.564 9.063 1.00 0.00 H new ATOM 0 HG2 PRO A 69 9.942 -5.787 9.363 1.00 0.00 H new ATOM 0 HG3 PRO A 69 9.521 -7.001 8.172 1.00 0.00 H new ATOM 0 HD2 PRO A 69 10.276 -4.122 7.741 1.00 0.00 H new ATOM 0 HD3 PRO A 69 10.554 -5.501 6.695 1.00 0.00 H new ATOM 953 N SER A 70 6.665 -3.076 8.050 1.00 0.00 N ATOM 954 CA SER A 70 5.720 -1.975 8.255 1.00 0.00 C ATOM 955 C SER A 70 6.419 -0.726 8.775 1.00 0.00 C ATOM 956 O SER A 70 5.770 0.229 9.203 1.00 0.00 O ATOM 957 CB SER A 70 4.640 -2.379 9.253 1.00 0.00 C ATOM 958 OG SER A 70 5.178 -2.337 10.569 1.00 0.00 O ATOM 0 H SER A 70 7.613 -2.888 8.374 1.00 0.00 H new ATOM 0 HA SER A 70 5.272 -1.753 7.286 1.00 0.00 H new ATOM 0 HB2 SER A 70 3.786 -1.706 9.175 1.00 0.00 H new ATOM 0 HB3 SER A 70 4.277 -3.382 9.028 1.00 0.00 H new ATOM 0 HG SER A 70 4.543 -2.744 11.195 1.00 0.00 H new ATOM 964 N SER A 71 7.739 -0.744 8.746 1.00 0.00 N ATOM 965 CA SER A 71 8.527 0.381 9.223 1.00 0.00 C ATOM 966 C SER A 71 8.339 0.573 10.726 1.00 0.00 C ATOM 967 O SER A 71 9.132 1.253 11.378 1.00 0.00 O ATOM 968 CB SER A 71 8.113 1.658 8.490 1.00 0.00 C ATOM 969 OG SER A 71 7.842 1.351 7.128 1.00 0.00 O ATOM 0 H SER A 71 8.291 -1.527 8.396 1.00 0.00 H new ATOM 0 HA SER A 71 9.578 0.171 9.024 1.00 0.00 H new ATOM 0 HB2 SER A 71 7.230 2.091 8.960 1.00 0.00 H new ATOM 0 HB3 SER A 71 8.906 2.403 8.556 1.00 0.00 H new ATOM 0 HG SER A 71 7.575 2.167 6.656 1.00 0.00 H new ATOM 975 N ARG A 72 7.295 -0.044 11.274 1.00 0.00 N ATOM 976 CA ARG A 72 7.023 0.046 12.693 1.00 0.00 C ATOM 977 C ARG A 72 8.054 -0.753 13.464 1.00 0.00 C ATOM 978 O ARG A 72 8.549 -0.318 14.504 1.00 0.00 O ATOM 979 CB ARG A 72 5.626 -0.502 12.994 1.00 0.00 C ATOM 980 CG ARG A 72 5.319 -0.359 14.490 1.00 0.00 C ATOM 981 CD ARG A 72 4.116 -1.229 14.849 1.00 0.00 C ATOM 982 NE ARG A 72 2.892 -0.693 14.277 1.00 0.00 N ATOM 983 CZ ARG A 72 2.153 0.179 14.949 1.00 0.00 C ATOM 984 NH1 ARG A 72 2.540 0.596 16.124 1.00 0.00 N ATOM 985 NH2 ARG A 72 1.037 0.610 14.439 1.00 0.00 N ATOM 0 H ARG A 72 6.627 -0.610 10.751 1.00 0.00 H new ATOM 0 HA ARG A 72 7.072 1.092 12.996 1.00 0.00 H new ATOM 0 HB2 ARG A 72 4.881 0.036 12.408 1.00 0.00 H new ATOM 0 HB3 ARG A 72 5.566 -1.550 12.700 1.00 0.00 H new ATOM 0 HG2 ARG A 72 6.186 -0.657 15.080 1.00 0.00 H new ATOM 0 HG3 ARG A 72 5.112 0.684 14.732 1.00 0.00 H new ATOM 0 HD2 ARG A 72 4.276 -2.244 14.486 1.00 0.00 H new ATOM 0 HD3 ARG A 72 4.018 -1.290 15.933 1.00 0.00 H new ATOM 0 HE ARG A 72 2.598 -0.991 13.347 1.00 0.00 H new ATOM 0 HH11 ARG A 72 3.412 0.251 16.526 1.00 0.00 H new ATOM 0 HH12 ARG A 72 1.971 1.267 16.640 1.00 0.00 H new ATOM 0 HH21 ARG A 72 0.732 0.277 13.524 1.00 0.00 H new ATOM 0 HH22 ARG A 72 0.467 1.281 14.954 1.00 0.00 H new ATOM 999 N GLU A 73 8.350 -1.943 12.959 1.00 0.00 N ATOM 1000 CA GLU A 73 9.304 -2.808 13.634 1.00 0.00 C ATOM 1001 C GLU A 73 10.733 -2.369 13.361 1.00 0.00 C ATOM 1002 O GLU A 73 11.613 -2.515 14.210 1.00 0.00 O ATOM 1003 CB GLU A 73 9.113 -4.261 13.205 1.00 0.00 C ATOM 1004 CG GLU A 73 9.550 -4.429 11.751 1.00 0.00 C ATOM 1005 CD GLU A 73 11.062 -4.638 11.679 1.00 0.00 C ATOM 1006 OE1 GLU A 73 11.692 -4.647 12.723 1.00 0.00 O ATOM 1007 OE2 GLU A 73 11.570 -4.786 10.579 1.00 0.00 O ATOM 0 H GLU A 73 7.952 -2.325 12.101 1.00 0.00 H new ATOM 0 HA GLU A 73 9.120 -2.730 14.705 1.00 0.00 H new ATOM 0 HB2 GLU A 73 9.696 -4.920 13.849 1.00 0.00 H new ATOM 0 HB3 GLU A 73 8.068 -4.549 13.316 1.00 0.00 H new ATOM 0 HG2 GLU A 73 9.036 -5.280 11.304 1.00 0.00 H new ATOM 0 HG3 GLU A 73 9.269 -3.548 11.174 1.00 0.00 H new ATOM 1014 N ARG A 74 10.958 -1.842 12.167 1.00 0.00 N ATOM 1015 CA ARG A 74 12.286 -1.391 11.781 1.00 0.00 C ATOM 1016 C ARG A 74 12.740 -0.226 12.652 1.00 0.00 C ATOM 1017 O ARG A 74 13.897 -0.171 13.065 1.00 0.00 O ATOM 1018 CB ARG A 74 12.275 -0.952 10.318 1.00 0.00 C ATOM 1019 CG ARG A 74 12.125 -2.177 9.413 1.00 0.00 C ATOM 1020 CD ARG A 74 12.026 -1.721 7.958 1.00 0.00 C ATOM 1021 NE ARG A 74 13.256 -1.055 7.545 1.00 0.00 N ATOM 1022 CZ ARG A 74 14.273 -1.742 7.041 1.00 0.00 C ATOM 1023 NH1 ARG A 74 14.192 -3.040 6.927 1.00 0.00 N ATOM 1024 NH2 ARG A 74 15.355 -1.121 6.661 1.00 0.00 N ATOM 0 H ARG A 74 10.242 -1.717 11.452 1.00 0.00 H new ATOM 0 HA ARG A 74 12.981 -2.220 11.916 1.00 0.00 H new ATOM 0 HB2 ARG A 74 11.454 -0.256 10.143 1.00 0.00 H new ATOM 0 HB3 ARG A 74 13.198 -0.423 10.080 1.00 0.00 H new ATOM 0 HG2 ARG A 74 12.978 -2.844 9.540 1.00 0.00 H new ATOM 0 HG3 ARG A 74 11.235 -2.742 9.691 1.00 0.00 H new ATOM 0 HD2 ARG A 74 11.837 -2.580 7.314 1.00 0.00 H new ATOM 0 HD3 ARG A 74 11.181 -1.042 7.840 1.00 0.00 H new ATOM 0 HE ARG A 74 13.336 -0.043 7.645 1.00 0.00 H new ATOM 0 HH11 ARG A 74 13.347 -3.526 7.225 1.00 0.00 H new ATOM 0 HH12 ARG A 74 14.974 -3.568 6.539 1.00 0.00 H new ATOM 0 HH21 ARG A 74 15.419 -0.107 6.751 1.00 0.00 H new ATOM 0 HH22 ARG A 74 16.137 -1.649 6.274 1.00 0.00 H new