USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 375 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 1 LEU N :NH3+ -175:sc= 0.327 (180deg=0.271) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 76:sc= 0.829 USER MOD Single : A 8 CYS SG : rot 112:sc= 0.0363 USER MOD Single : A 9 GLN : amide:sc=-0.00915 X(o=-0.0092,f=-0.13) USER MOD Single : A 16 HIS : no HD1:sc= -0.0229 X(o=-0.023,f=0) USER MOD Single : A 17 LYS NZ :NH3+ -112:sc=-0.00719 (180deg=-0.498) USER MOD Single : A 25 MET CE :methyl 168:sc= -0.442 (180deg=-0.733) USER MOD Single : A 26 SER OG : rot 86:sc= 0.824 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.0395 X(o=-0.039,f=0) USER MOD Single : A 31 SER OG : rot 66:sc= 0.687 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 ASN : amide:sc= 0.668 K(o=0.67,f=0) USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 GLN : amide:sc= -0.0977 K(o=-0.098,f=-0.65) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -33.998 -1.335 7.995 1.00 0.00 N ATOM 2 CA LEU A 1 -32.836 -1.107 8.874 1.00 0.00 C ATOM 3 C LEU A 1 -31.669 -2.028 8.504 1.00 0.00 C ATOM 4 O LEU A 1 -31.196 -2.822 9.316 1.00 0.00 O ATOM 5 CB LEU A 1 -33.215 -1.195 10.363 1.00 0.00 C ATOM 6 CG LEU A 1 -33.888 -2.518 10.782 1.00 0.00 C ATOM 7 CD1 LEU A 1 -33.443 -2.898 12.199 1.00 0.00 C ATOM 8 CD2 LEU A 1 -35.419 -2.408 10.760 1.00 0.00 C ATOM 0 H1 LEU A 1 -34.740 -0.640 8.214 1.00 0.00 H new ATOM 0 H2 LEU A 1 -33.708 -1.230 7.002 1.00 0.00 H new ATOM 0 H3 LEU A 1 -34.366 -2.295 8.149 1.00 0.00 H new ATOM 0 HA LEU A 1 -32.494 -0.085 8.711 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -32.315 -1.056 10.961 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -33.887 -0.370 10.602 1.00 0.00 H new ATOM 0 HG LEU A 1 -33.584 -3.282 10.066 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -33.920 -3.833 12.492 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -32.360 -3.021 12.220 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -33.732 -2.110 12.895 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -35.857 -3.360 11.061 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -35.738 -1.627 11.451 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -35.751 -2.158 9.752 1.00 0.00 H new ATOM 21 N GLU A 2 -31.209 -1.908 7.255 1.00 0.00 N ATOM 22 CA GLU A 2 -30.160 -2.722 6.671 1.00 0.00 C ATOM 23 C GLU A 2 -28.802 -2.196 7.140 1.00 0.00 C ATOM 24 O GLU A 2 -28.046 -1.611 6.366 1.00 0.00 O ATOM 25 CB GLU A 2 -30.295 -2.700 5.139 1.00 0.00 C ATOM 26 CG GLU A 2 -31.514 -3.474 4.608 1.00 0.00 C ATOM 27 CD GLU A 2 -32.875 -2.806 4.828 1.00 0.00 C ATOM 28 OE1 GLU A 2 -32.950 -1.623 5.158 1.00 0.00 O ATOM 29 OE2 GLU A 2 -33.956 -3.613 4.630 1.00 0.00 O ATOM 0 H GLU A 2 -31.577 -1.213 6.606 1.00 0.00 H new ATOM 0 HA GLU A 2 -30.246 -3.759 6.995 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -30.361 -1.665 4.805 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -29.391 -3.120 4.699 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -31.379 -3.638 3.539 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -31.532 -4.456 5.081 1.00 0.00 H new ATOM 37 N GLU A 3 -28.486 -2.435 8.420 1.00 0.00 N ATOM 38 CA GLU A 3 -27.296 -1.935 9.107 1.00 0.00 C ATOM 39 C GLU A 3 -25.950 -2.571 8.752 1.00 0.00 C ATOM 40 O GLU A 3 -24.935 -2.349 9.408 1.00 0.00 O ATOM 41 CB GLU A 3 -27.560 -1.936 10.609 1.00 0.00 C ATOM 42 CG GLU A 3 -27.597 -3.396 11.045 1.00 0.00 C ATOM 43 CD GLU A 3 -27.903 -3.546 12.531 1.00 0.00 C ATOM 44 OE1 GLU A 3 -27.024 -3.939 13.293 1.00 0.00 O ATOM 45 OE2 GLU A 3 -29.173 -3.226 12.911 1.00 0.00 O ATOM 0 H GLU A 3 -29.078 -3.004 9.025 1.00 0.00 H new ATOM 0 HA GLU A 3 -27.153 -0.923 8.729 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -26.778 -1.393 11.140 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -28.503 -1.440 10.837 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -28.351 -3.928 10.465 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -26.637 -3.864 10.824 1.00 0.00 H new ATOM 53 N MET A 4 -25.985 -3.331 7.675 1.00 0.00 N ATOM 54 CA MET A 4 -24.876 -3.990 7.009 1.00 0.00 C ATOM 55 C MET A 4 -24.554 -3.240 5.723 1.00 0.00 C ATOM 56 O MET A 4 -23.402 -2.905 5.466 1.00 0.00 O ATOM 57 CB MET A 4 -25.215 -5.458 6.761 1.00 0.00 C ATOM 58 CG MET A 4 -24.047 -6.190 6.092 1.00 0.00 C ATOM 59 SD MET A 4 -22.395 -6.044 6.838 1.00 0.00 S ATOM 60 CE MET A 4 -22.716 -6.735 8.481 1.00 0.00 C ATOM 0 H MET A 4 -26.868 -3.520 7.201 1.00 0.00 H new ATOM 0 HA MET A 4 -23.986 -3.973 7.638 1.00 0.00 H new ATOM 0 HB2 MET A 4 -25.458 -5.943 7.707 1.00 0.00 H new ATOM 0 HB3 MET A 4 -26.101 -5.528 6.130 1.00 0.00 H new ATOM 0 HG2 MET A 4 -24.300 -7.249 6.049 1.00 0.00 H new ATOM 0 HG3 MET A 4 -23.979 -5.837 5.063 1.00 0.00 H new ATOM 0 HE1 MET A 4 -21.798 -6.718 9.069 1.00 0.00 H new ATOM 0 HE2 MET A 4 -23.479 -6.140 8.983 1.00 0.00 H new ATOM 0 HE3 MET A 4 -23.064 -7.763 8.382 1.00 0.00 H new ATOM 70 N MET A 5 -25.591 -2.959 4.932 1.00 0.00 N ATOM 71 CA MET A 5 -25.510 -2.163 3.720 1.00 0.00 C ATOM 72 C MET A 5 -25.143 -0.719 4.060 1.00 0.00 C ATOM 73 O MET A 5 -24.352 -0.093 3.357 1.00 0.00 O ATOM 74 CB MET A 5 -26.857 -2.220 2.992 1.00 0.00 C ATOM 75 CG MET A 5 -27.223 -3.641 2.551 1.00 0.00 C ATOM 76 SD MET A 5 -28.788 -3.743 1.644 1.00 0.00 S ATOM 77 CE MET A 5 -28.873 -5.533 1.391 1.00 0.00 C ATOM 0 H MET A 5 -26.535 -3.292 5.128 1.00 0.00 H new ATOM 0 HA MET A 5 -24.733 -2.565 3.069 1.00 0.00 H new ATOM 0 HB2 MET A 5 -27.638 -1.833 3.647 1.00 0.00 H new ATOM 0 HB3 MET A 5 -26.823 -1.569 2.118 1.00 0.00 H new ATOM 0 HG2 MET A 5 -26.423 -4.034 1.923 1.00 0.00 H new ATOM 0 HG3 MET A 5 -27.281 -4.281 3.431 1.00 0.00 H new ATOM 0 HE1 MET A 5 -29.782 -5.780 0.843 1.00 0.00 H new ATOM 0 HE2 MET A 5 -28.004 -5.861 0.820 1.00 0.00 H new ATOM 0 HE3 MET A 5 -28.884 -6.037 2.357 1.00 0.00 H new ATOM 87 N THR A 6 -25.717 -0.202 5.151 1.00 0.00 N ATOM 88 CA THR A 6 -25.465 1.146 5.637 1.00 0.00 C ATOM 89 C THR A 6 -24.014 1.270 6.100 1.00 0.00 C ATOM 90 O THR A 6 -23.358 2.272 5.824 1.00 0.00 O ATOM 91 CB THR A 6 -26.450 1.490 6.766 1.00 0.00 C ATOM 92 OG1 THR A 6 -27.777 1.249 6.343 1.00 0.00 O ATOM 93 CG2 THR A 6 -26.334 2.960 7.181 1.00 0.00 C ATOM 0 H THR A 6 -26.380 -0.722 5.726 1.00 0.00 H new ATOM 0 HA THR A 6 -25.621 1.860 4.829 1.00 0.00 H new ATOM 0 HB THR A 6 -26.201 0.858 7.619 1.00 0.00 H new ATOM 0 HG1 THR A 6 -27.954 0.285 6.355 1.00 0.00 H new ATOM 0 HG21 THR A 6 -27.044 3.169 7.981 1.00 0.00 H new ATOM 0 HG22 THR A 6 -25.322 3.160 7.533 1.00 0.00 H new ATOM 0 HG23 THR A 6 -26.553 3.598 6.325 1.00 0.00 H new ATOM 101 N ALA A 7 -23.526 0.238 6.798 1.00 0.00 N ATOM 102 CA ALA A 7 -22.155 0.167 7.286 1.00 0.00 C ATOM 103 C ALA A 7 -21.173 0.100 6.118 1.00 0.00 C ATOM 104 O ALA A 7 -20.264 0.922 6.016 1.00 0.00 O ATOM 105 CB ALA A 7 -21.994 -1.030 8.228 1.00 0.00 C ATOM 0 H ALA A 7 -24.085 -0.580 7.040 1.00 0.00 H new ATOM 0 HA ALA A 7 -21.930 1.072 7.851 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -20.966 -1.074 8.587 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -22.670 -0.919 9.076 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -22.231 -1.949 7.692 1.00 0.00 H new ATOM 111 N CYS A 8 -21.390 -0.866 5.223 1.00 0.00 N ATOM 112 CA CYS A 8 -20.628 -1.054 3.996 1.00 0.00 C ATOM 113 C CYS A 8 -21.185 -0.114 2.927 1.00 0.00 C ATOM 114 O CYS A 8 -21.667 -0.552 1.884 1.00 0.00 O ATOM 115 CB CYS A 8 -20.696 -2.524 3.555 1.00 0.00 C ATOM 116 SG CYS A 8 -19.989 -3.603 4.829 1.00 0.00 S ATOM 0 H CYS A 8 -22.128 -1.561 5.341 1.00 0.00 H new ATOM 0 HA CYS A 8 -19.577 -0.814 4.158 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -21.732 -2.805 3.366 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -20.154 -2.654 2.618 1.00 0.00 H new ATOM 0 HG CYS A 8 -20.930 -4.331 5.352 1.00 0.00 H new ATOM 122 N GLN A 9 -21.114 1.190 3.213 1.00 0.00 N ATOM 123 CA GLN A 9 -21.676 2.251 2.393 1.00 0.00 C ATOM 124 C GLN A 9 -21.047 2.282 1.001 1.00 0.00 C ATOM 125 O GLN A 9 -21.750 2.408 0.000 1.00 0.00 O ATOM 126 CB GLN A 9 -21.485 3.591 3.121 1.00 0.00 C ATOM 127 CG GLN A 9 -22.293 4.736 2.494 1.00 0.00 C ATOM 128 CD GLN A 9 -23.800 4.477 2.472 1.00 0.00 C ATOM 129 OE1 GLN A 9 -24.450 4.701 1.454 1.00 0.00 O ATOM 130 NE2 GLN A 9 -24.369 4.010 3.586 1.00 0.00 N ATOM 0 H GLN A 9 -20.647 1.540 4.050 1.00 0.00 H new ATOM 0 HA GLN A 9 -22.740 2.064 2.247 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -21.778 3.476 4.165 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -20.427 3.854 3.114 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -22.098 5.654 3.048 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -21.945 4.900 1.474 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -23.800 3.835 4.414 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -25.372 3.829 3.609 1.00 0.00 H new ATOM 139 N GLY A 10 -19.715 2.187 0.954 1.00 0.00 N ATOM 140 CA GLY A 10 -18.938 2.271 -0.271 1.00 0.00 C ATOM 141 C GLY A 10 -19.050 3.658 -0.903 1.00 0.00 C ATOM 142 O GLY A 10 -19.188 3.773 -2.120 1.00 0.00 O ATOM 0 H GLY A 10 -19.142 2.047 1.786 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -17.892 2.049 -0.057 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -19.286 1.517 -0.978 1.00 0.00 H new ATOM 146 N VAL A 11 -18.973 4.708 -0.075 1.00 0.00 N ATOM 147 CA VAL A 11 -19.028 6.095 -0.522 1.00 0.00 C ATOM 148 C VAL A 11 -17.796 6.445 -1.361 1.00 0.00 C ATOM 149 O VAL A 11 -17.892 7.203 -2.324 1.00 0.00 O ATOM 150 CB VAL A 11 -19.274 7.037 0.661 1.00 0.00 C ATOM 151 CG1 VAL A 11 -18.059 7.078 1.571 1.00 0.00 C ATOM 152 CG2 VAL A 11 -19.625 8.455 0.193 1.00 0.00 C ATOM 0 H VAL A 11 -18.870 4.611 0.935 1.00 0.00 H new ATOM 0 HA VAL A 11 -19.882 6.230 -1.186 1.00 0.00 H new ATOM 0 HB VAL A 11 -20.126 6.645 1.217 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -18.252 7.752 2.406 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -17.856 6.077 1.952 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -17.196 7.434 1.009 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -19.792 9.093 1.060 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -18.803 8.856 -0.400 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -20.529 8.424 -0.415 1.00 0.00 H new ATOM 162 N GLY A 12 -16.648 5.855 -1.006 1.00 0.00 N ATOM 163 CA GLY A 12 -15.405 5.983 -1.749 1.00 0.00 C ATOM 164 C GLY A 12 -15.550 5.409 -3.160 1.00 0.00 C ATOM 165 O GLY A 12 -15.081 6.010 -4.126 1.00 0.00 O ATOM 0 H GLY A 12 -16.564 5.266 -0.178 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -15.118 7.033 -1.807 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -14.606 5.463 -1.221 1.00 0.00 H new ATOM 169 N GLY A 13 -16.203 4.244 -3.273 1.00 0.00 N ATOM 170 CA GLY A 13 -16.521 3.619 -4.547 1.00 0.00 C ATOM 171 C GLY A 13 -15.270 3.202 -5.330 1.00 0.00 C ATOM 172 O GLY A 13 -14.184 3.124 -4.759 1.00 0.00 O ATOM 0 H GLY A 13 -16.526 3.709 -2.467 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -17.144 2.742 -4.371 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -17.108 4.311 -5.150 1.00 0.00 H new ATOM 176 N PRO A 14 -15.416 2.944 -6.641 1.00 0.00 N ATOM 177 CA PRO A 14 -14.329 2.611 -7.564 1.00 0.00 C ATOM 178 C PRO A 14 -13.219 3.645 -7.506 1.00 0.00 C ATOM 179 O PRO A 14 -12.041 3.319 -7.434 1.00 0.00 O ATOM 180 CB PRO A 14 -14.956 2.664 -8.962 1.00 0.00 C ATOM 181 CG PRO A 14 -16.418 2.362 -8.687 1.00 0.00 C ATOM 182 CD PRO A 14 -16.673 3.055 -7.358 1.00 0.00 C ATOM 0 HA PRO A 14 -13.897 1.642 -7.314 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -14.825 3.641 -9.427 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -14.511 1.930 -9.633 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.064 2.751 -9.474 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -16.602 1.290 -8.624 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -16.956 4.098 -7.502 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -17.485 2.577 -6.811 1.00 0.00 H new ATOM 190 N GLY A 15 -13.653 4.900 -7.560 1.00 0.00 N ATOM 191 CA GLY A 15 -12.810 6.087 -7.528 1.00 0.00 C ATOM 192 C GLY A 15 -11.818 6.064 -6.364 1.00 0.00 C ATOM 193 O GLY A 15 -10.642 6.364 -6.557 1.00 0.00 O ATOM 0 H GLY A 15 -14.645 5.126 -7.630 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -12.263 6.166 -8.467 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -13.438 6.974 -7.449 1.00 0.00 H new ATOM 197 N HIS A 16 -12.276 5.702 -5.158 1.00 0.00 N ATOM 198 CA HIS A 16 -11.379 5.544 -4.017 1.00 0.00 C ATOM 199 C HIS A 16 -10.713 4.187 -4.029 1.00 0.00 C ATOM 200 O HIS A 16 -9.604 4.085 -3.533 1.00 0.00 O ATOM 201 CB HIS A 16 -12.115 5.705 -2.686 1.00 0.00 C ATOM 202 CG HIS A 16 -11.193 5.765 -1.491 1.00 0.00 C ATOM 203 ND1 HIS A 16 -10.694 6.953 -0.984 1.00 0.00 N ATOM 204 CD2 HIS A 16 -10.690 4.739 -0.730 1.00 0.00 C ATOM 205 CE1 HIS A 16 -9.888 6.618 0.037 1.00 0.00 C ATOM 206 NE2 HIS A 16 -9.855 5.289 0.222 1.00 0.00 N ATOM 0 H HIS A 16 -13.258 5.515 -4.953 1.00 0.00 H new ATOM 0 HA HIS A 16 -10.628 6.328 -4.110 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -12.714 6.615 -2.719 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -12.807 4.872 -2.560 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -10.909 3.689 -0.854 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -9.336 7.329 0.634 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -9.318 4.784 0.928 1.00 0.00 H new ATOM 215 N LYS A 17 -11.355 3.151 -4.566 1.00 0.00 N ATOM 216 CA LYS A 17 -10.715 1.857 -4.701 1.00 0.00 C ATOM 217 C LYS A 17 -9.486 1.967 -5.614 1.00 0.00 C ATOM 218 O LYS A 17 -8.533 1.205 -5.470 1.00 0.00 O ATOM 219 CB LYS A 17 -11.730 0.816 -5.165 1.00 0.00 C ATOM 220 CG LYS A 17 -12.542 0.291 -3.973 1.00 0.00 C ATOM 221 CD LYS A 17 -13.483 -0.862 -4.344 1.00 0.00 C ATOM 222 CE LYS A 17 -12.721 -2.131 -4.758 1.00 0.00 C ATOM 223 NZ LYS A 17 -12.590 -2.258 -6.222 1.00 0.00 N ATOM 0 H LYS A 17 -12.314 3.188 -4.912 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.347 1.518 -3.732 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -12.400 1.256 -5.904 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -11.215 -0.011 -5.654 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -11.857 -0.044 -3.194 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -13.128 1.108 -3.552 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -14.127 -1.089 -3.494 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -14.132 -0.549 -5.161 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.729 -2.119 -4.307 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -13.239 -3.006 -4.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.159 -3.063 -6.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -12.927 -1.386 -6.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -11.592 -2.414 -6.469 1.00 0.00 H new ATOM 237 N ALA A 18 -9.490 2.947 -6.522 1.00 0.00 N ATOM 238 CA ALA A 18 -8.364 3.263 -7.377 1.00 0.00 C ATOM 239 C ALA A 18 -7.273 3.915 -6.524 1.00 0.00 C ATOM 240 O ALA A 18 -6.101 3.569 -6.662 1.00 0.00 O ATOM 241 CB ALA A 18 -8.823 4.185 -8.512 1.00 0.00 C ATOM 0 H ALA A 18 -10.298 3.550 -6.679 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.958 2.359 -7.831 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.975 4.422 -9.154 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -9.593 3.684 -9.098 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -9.228 5.106 -8.092 1.00 0.00 H new ATOM 247 N ARG A 19 -7.656 4.831 -5.619 1.00 0.00 N ATOM 248 CA ARG A 19 -6.703 5.518 -4.756 1.00 0.00 C ATOM 249 C ARG A 19 -6.099 4.564 -3.721 1.00 0.00 C ATOM 250 O ARG A 19 -4.910 4.642 -3.422 1.00 0.00 O ATOM 251 CB ARG A 19 -7.413 6.707 -4.097 1.00 0.00 C ATOM 252 CG ARG A 19 -6.457 7.587 -3.283 1.00 0.00 C ATOM 253 CD ARG A 19 -7.180 8.794 -2.673 1.00 0.00 C ATOM 254 NE ARG A 19 -7.607 9.765 -3.694 1.00 0.00 N ATOM 255 CZ ARG A 19 -8.823 9.852 -4.264 1.00 0.00 C ATOM 256 NH1 ARG A 19 -9.793 8.974 -3.972 1.00 0.00 N ATOM 257 NH2 ARG A 19 -9.066 10.832 -5.144 1.00 0.00 N ATOM 0 H ARG A 19 -8.626 5.108 -5.472 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.867 5.887 -5.350 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.891 7.312 -4.867 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.204 6.337 -3.445 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -6.004 6.994 -2.488 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.646 7.934 -3.924 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.051 8.449 -2.116 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.520 9.287 -1.959 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.909 10.442 -4.001 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.616 8.222 -3.306 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.708 9.058 -4.416 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.333 11.503 -5.376 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.984 10.908 -5.582 1.00 0.00 H new ATOM 271 N VAL A 20 -6.928 3.672 -3.174 1.00 0.00 N ATOM 272 CA VAL A 20 -6.586 2.750 -2.103 1.00 0.00 C ATOM 273 C VAL A 20 -5.661 1.662 -2.639 1.00 0.00 C ATOM 274 O VAL A 20 -4.729 1.246 -1.953 1.00 0.00 O ATOM 275 CB VAL A 20 -7.867 2.237 -1.405 1.00 0.00 C ATOM 276 CG1 VAL A 20 -8.438 0.928 -1.950 1.00 0.00 C ATOM 277 CG2 VAL A 20 -7.633 2.092 0.103 1.00 0.00 C ATOM 0 H VAL A 20 -7.895 3.573 -3.482 1.00 0.00 H new ATOM 0 HA VAL A 20 -6.023 3.256 -1.319 1.00 0.00 H new ATOM 0 HB VAL A 20 -8.615 3.000 -1.622 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -9.334 0.661 -1.390 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -8.692 1.052 -3.003 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -7.696 0.136 -1.847 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -8.544 1.730 0.579 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.825 1.382 0.279 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -7.363 3.061 0.524 1.00 0.00 H new ATOM 287 N LEU A 21 -5.895 1.234 -3.886 1.00 0.00 N ATOM 288 CA LEU A 21 -5.025 0.296 -4.558 1.00 0.00 C ATOM 289 C LEU A 21 -3.693 0.991 -4.800 1.00 0.00 C ATOM 290 O LEU A 21 -2.670 0.465 -4.391 1.00 0.00 O ATOM 291 CB LEU A 21 -5.645 -0.135 -5.885 1.00 0.00 C ATOM 292 CG LEU A 21 -4.729 -1.115 -6.634 1.00 0.00 C ATOM 293 CD1 LEU A 21 -4.856 -2.524 -6.043 1.00 0.00 C ATOM 294 CD2 LEU A 21 -5.145 -1.127 -8.098 1.00 0.00 C ATOM 0 H LEU A 21 -6.693 1.535 -4.445 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.881 -0.596 -3.948 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.612 -0.604 -5.702 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -5.828 0.742 -6.506 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.690 -0.800 -6.537 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -4.201 -3.206 -6.585 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.570 -2.505 -4.991 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.888 -2.864 -6.132 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.508 -1.817 -8.652 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -6.184 -1.448 -8.179 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -5.042 -0.125 -8.514 1.00 0.00 H new ATOM 306 N ALA A 22 -3.703 2.160 -5.453 1.00 0.00 N ATOM 307 CA ALA A 22 -2.502 2.938 -5.735 1.00 0.00 C ATOM 308 C ALA A 22 -1.640 3.133 -4.484 1.00 0.00 C ATOM 309 O ALA A 22 -0.420 3.025 -4.560 1.00 0.00 O ATOM 310 CB ALA A 22 -2.887 4.286 -6.352 1.00 0.00 C ATOM 0 H ALA A 22 -4.558 2.593 -5.802 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.899 2.379 -6.451 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.985 4.862 -6.560 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.433 4.119 -7.281 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.517 4.838 -5.655 1.00 0.00 H new ATOM 316 N GLU A 23 -2.273 3.379 -3.331 1.00 0.00 N ATOM 317 CA GLU A 23 -1.608 3.509 -2.042 1.00 0.00 C ATOM 318 C GLU A 23 -0.915 2.208 -1.666 1.00 0.00 C ATOM 319 O GLU A 23 0.231 2.206 -1.222 1.00 0.00 O ATOM 320 CB GLU A 23 -2.659 3.862 -0.987 1.00 0.00 C ATOM 321 CG GLU A 23 -2.040 4.418 0.300 1.00 0.00 C ATOM 322 CD GLU A 23 -3.099 4.781 1.342 1.00 0.00 C ATOM 323 OE1 GLU A 23 -4.294 4.667 1.071 1.00 0.00 O ATOM 324 OE2 GLU A 23 -2.620 5.221 2.540 1.00 0.00 O ATOM 0 H GLU A 23 -3.285 3.495 -3.274 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.853 4.293 -2.098 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.350 4.597 -1.400 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.243 2.973 -0.750 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.357 3.680 0.721 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.448 5.302 0.064 1.00 0.00 H new ATOM 332 N ALA A 24 -1.635 1.099 -1.836 1.00 0.00 N ATOM 333 CA ALA A 24 -1.151 -0.219 -1.464 1.00 0.00 C ATOM 334 C ALA A 24 -0.048 -0.678 -2.403 1.00 0.00 C ATOM 335 O ALA A 24 0.897 -1.318 -1.972 1.00 0.00 O ATOM 336 CB ALA A 24 -2.292 -1.238 -1.427 1.00 0.00 C ATOM 0 H ALA A 24 -2.573 1.096 -2.237 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.734 -0.147 -0.460 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.899 -2.215 -1.146 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.038 -0.923 -0.697 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -2.754 -1.303 -2.412 1.00 0.00 H new ATOM 342 N MET A 25 -0.128 -0.319 -3.679 1.00 0.00 N ATOM 343 CA MET A 25 0.869 -0.575 -4.671 1.00 0.00 C ATOM 344 C MET A 25 2.012 0.429 -4.582 1.00 0.00 C ATOM 345 O MET A 25 2.896 0.378 -5.428 1.00 0.00 O ATOM 346 CB MET A 25 0.163 -0.365 -5.991 1.00 0.00 C ATOM 347 CG MET A 25 -0.902 -1.414 -6.333 1.00 0.00 C ATOM 348 SD MET A 25 -0.185 -3.066 -6.562 1.00 0.00 S ATOM 349 CE MET A 25 -1.672 -4.041 -6.878 1.00 0.00 C ATOM 0 H MET A 25 -0.935 0.182 -4.052 1.00 0.00 H new ATOM 0 HA MET A 25 1.292 -1.572 -4.548 1.00 0.00 H new ATOM 0 HB2 MET A 25 -0.308 0.618 -5.981 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.908 -0.354 -6.786 1.00 0.00 H new ATOM 0 HG2 MET A 25 -1.645 -1.449 -5.536 1.00 0.00 H new ATOM 0 HG3 MET A 25 -1.424 -1.117 -7.242 1.00 0.00 H new ATOM 0 HE1 MET A 25 -1.389 -5.027 -7.246 1.00 0.00 H new ATOM 0 HE2 MET A 25 -2.240 -4.148 -5.954 1.00 0.00 H new ATOM 0 HE3 MET A 25 -2.286 -3.537 -7.625 1.00 0.00 H new ATOM 359 N SER A 26 1.964 1.352 -3.613 1.00 0.00 N ATOM 360 CA SER A 26 3.017 2.303 -3.291 1.00 0.00 C ATOM 361 C SER A 26 3.632 1.892 -1.947 1.00 0.00 C ATOM 362 O SER A 26 4.749 2.302 -1.651 1.00 0.00 O ATOM 363 CB SER A 26 2.483 3.738 -3.257 1.00 0.00 C ATOM 364 OG SER A 26 2.174 4.164 -4.567 1.00 0.00 O ATOM 0 H SER A 26 1.149 1.455 -3.008 1.00 0.00 H new ATOM 0 HA SER A 26 3.785 2.285 -4.065 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.594 3.790 -2.628 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.226 4.402 -2.814 1.00 0.00 H new ATOM 0 HG SER A 26 1.264 3.881 -4.797 1.00 0.00 H new ATOM 370 N GLN A 27 2.924 1.069 -1.155 1.00 0.00 N ATOM 371 CA GLN A 27 3.336 0.579 0.154 1.00 0.00 C ATOM 372 C GLN A 27 3.944 -0.828 0.083 1.00 0.00 C ATOM 373 O GLN A 27 4.950 -1.094 0.730 1.00 0.00 O ATOM 374 CB GLN A 27 2.091 0.554 1.053 1.00 0.00 C ATOM 375 CG GLN A 27 2.458 0.405 2.534 1.00 0.00 C ATOM 376 CD GLN A 27 1.209 0.367 3.410 1.00 0.00 C ATOM 377 OE1 GLN A 27 0.863 -0.677 3.958 1.00 0.00 O ATOM 378 NE2 GLN A 27 0.526 1.505 3.544 1.00 0.00 N ATOM 0 H GLN A 27 2.008 0.716 -1.431 1.00 0.00 H new ATOM 0 HA GLN A 27 4.107 1.239 0.551 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.522 1.473 0.911 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.444 -0.271 0.755 1.00 0.00 H new ATOM 0 HG2 GLN A 27 3.035 -0.509 2.678 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.095 1.236 2.839 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.847 2.351 3.072 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -0.317 1.529 4.118 1.00 0.00 H new ATOM 387 N VAL A 28 3.324 -1.746 -0.666 1.00 0.00 N ATOM 388 CA VAL A 28 3.763 -3.132 -0.803 1.00 0.00 C ATOM 389 C VAL A 28 5.094 -3.131 -1.550 1.00 0.00 C ATOM 390 O VAL A 28 6.058 -3.778 -1.149 1.00 0.00 O ATOM 391 CB VAL A 28 2.681 -3.937 -1.543 1.00 0.00 C ATOM 392 CG1 VAL A 28 3.156 -5.357 -1.881 1.00 0.00 C ATOM 393 CG2 VAL A 28 1.398 -4.037 -0.703 1.00 0.00 C ATOM 0 H VAL A 28 2.484 -1.537 -1.205 1.00 0.00 H new ATOM 0 HA VAL A 28 3.909 -3.605 0.168 1.00 0.00 H new ATOM 0 HB VAL A 28 2.477 -3.401 -2.470 1.00 0.00 H new ATOM 0 HG11 VAL A 28 2.362 -5.892 -2.403 1.00 0.00 H new ATOM 0 HG12 VAL A 28 4.038 -5.303 -2.519 1.00 0.00 H new ATOM 0 HG13 VAL A 28 3.406 -5.886 -0.961 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.649 -4.611 -1.249 1.00 0.00 H new ATOM 0 HG22 VAL A 28 1.619 -4.535 0.241 1.00 0.00 H new ATOM 0 HG23 VAL A 28 1.014 -3.036 -0.504 1.00 0.00 H new ATOM 403 N THR A 29 5.130 -2.363 -2.637 1.00 0.00 N ATOM 404 CA THR A 29 6.319 -2.118 -3.437 1.00 0.00 C ATOM 405 C THR A 29 7.442 -1.517 -2.608 1.00 0.00 C ATOM 406 O THR A 29 8.601 -1.882 -2.772 1.00 0.00 O ATOM 407 CB THR A 29 5.947 -1.257 -4.627 1.00 0.00 C ATOM 408 OG1 THR A 29 7.010 -1.163 -5.552 1.00 0.00 O ATOM 409 CG2 THR A 29 5.447 0.120 -4.256 1.00 0.00 C ATOM 0 H THR A 29 4.305 -1.881 -2.993 1.00 0.00 H new ATOM 0 HA THR A 29 6.706 -3.067 -3.807 1.00 0.00 H new ATOM 0 HB THR A 29 5.109 -1.771 -5.099 1.00 0.00 H new ATOM 0 HG1 THR A 29 6.737 -0.602 -6.308 1.00 0.00 H new ATOM 0 HG21 THR A 29 5.202 0.674 -5.162 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.556 0.028 -3.634 1.00 0.00 H new ATOM 0 HG23 THR A 29 6.222 0.652 -3.704 1.00 0.00 H new ATOM 417 N ASN A 30 7.075 -0.617 -1.698 1.00 0.00 N ATOM 418 CA ASN A 30 8.002 -0.017 -0.747 1.00 0.00 C ATOM 419 C ASN A 30 8.522 -1.073 0.224 1.00 0.00 C ATOM 420 O ASN A 30 9.706 -1.099 0.545 1.00 0.00 O ATOM 421 CB ASN A 30 7.339 1.123 0.020 1.00 0.00 C ATOM 422 CG ASN A 30 8.337 1.854 0.916 1.00 0.00 C ATOM 423 OD1 ASN A 30 9.000 2.788 0.474 1.00 0.00 O ATOM 424 ND2 ASN A 30 8.448 1.431 2.177 1.00 0.00 N ATOM 0 H ASN A 30 6.116 -0.282 -1.601 1.00 0.00 H new ATOM 0 HA ASN A 30 8.842 0.393 -1.307 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.898 1.828 -0.685 1.00 0.00 H new ATOM 0 HB3 ASN A 30 6.525 0.728 0.628 1.00 0.00 H new ATOM 0 HD21 ASN A 30 9.102 1.888 2.812 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.879 0.651 2.505 1.00 0.00 H new ATOM 431 N SER A 31 7.639 -1.962 0.682 1.00 0.00 N ATOM 432 CA SER A 31 8.020 -3.052 1.572 1.00 0.00 C ATOM 433 C SER A 31 9.024 -3.970 0.876 1.00 0.00 C ATOM 434 O SER A 31 9.868 -4.556 1.544 1.00 0.00 O ATOM 435 CB SER A 31 6.796 -3.823 2.078 1.00 0.00 C ATOM 436 OG SER A 31 5.922 -2.951 2.762 1.00 0.00 O ATOM 0 H SER A 31 6.647 -1.945 0.446 1.00 0.00 H new ATOM 0 HA SER A 31 8.502 -2.626 2.452 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.277 -4.287 1.239 1.00 0.00 H new ATOM 0 HB3 SER A 31 7.112 -4.628 2.742 1.00 0.00 H new ATOM 0 HG SER A 31 5.557 -2.294 2.133 1.00 0.00 H new ATOM 442 N ALA A 32 8.947 -4.068 -0.458 1.00 0.00 N ATOM 443 CA ALA A 32 9.899 -4.806 -1.277 1.00 0.00 C ATOM 444 C ALA A 32 11.136 -3.957 -1.597 1.00 0.00 C ATOM 445 O ALA A 32 12.224 -4.504 -1.754 1.00 0.00 O ATOM 446 CB ALA A 32 9.213 -5.319 -2.536 1.00 0.00 C ATOM 0 H ALA A 32 8.205 -3.626 -1.001 1.00 0.00 H new ATOM 0 HA ALA A 32 10.254 -5.668 -0.713 1.00 0.00 H new ATOM 0 HB1 ALA A 32 9.931 -5.870 -3.143 1.00 0.00 H new ATOM 0 HB2 ALA A 32 8.391 -5.979 -2.259 1.00 0.00 H new ATOM 0 HB3 ALA A 32 8.825 -4.476 -3.108 1.00 0.00 H new ATOM 452 N THR A 33 11.005 -2.626 -1.672 1.00 0.00 N ATOM 453 CA THR A 33 12.146 -1.732 -1.855 1.00 0.00 C ATOM 454 C THR A 33 13.057 -1.855 -0.642 1.00 0.00 C ATOM 455 O THR A 33 14.274 -1.782 -0.783 1.00 0.00 O ATOM 456 CB THR A 33 11.697 -0.277 -2.106 1.00 0.00 C ATOM 457 OG1 THR A 33 12.361 0.222 -3.248 1.00 0.00 O ATOM 458 CG2 THR A 33 11.936 0.713 -0.952 1.00 0.00 C ATOM 0 H THR A 33 10.108 -2.145 -1.607 1.00 0.00 H new ATOM 0 HA THR A 33 12.701 -2.025 -2.746 1.00 0.00 H new ATOM 0 HB THR A 33 10.616 -0.340 -2.228 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.078 1.146 -3.413 1.00 0.00 H new ATOM 0 HG21 THR A 33 11.582 1.702 -1.242 1.00 0.00 H new ATOM 0 HG22 THR A 33 11.394 0.378 -0.067 1.00 0.00 H new ATOM 0 HG23 THR A 33 13.002 0.761 -0.728 1.00 0.00 H new ATOM 466 N ILE A 34 12.457 -2.074 0.535 1.00 0.00 N ATOM 467 CA ILE A 34 13.181 -2.325 1.759 1.00 0.00 C ATOM 468 C ILE A 34 14.023 -3.584 1.595 1.00 0.00 C ATOM 469 O ILE A 34 15.131 -3.605 2.107 1.00 0.00 O ATOM 470 CB ILE A 34 12.217 -2.396 2.955 1.00 0.00 C ATOM 471 CG1 ILE A 34 11.874 -0.955 3.366 1.00 0.00 C ATOM 472 CG2 ILE A 34 12.835 -3.178 4.122 1.00 0.00 C ATOM 473 CD1 ILE A 34 11.009 -0.904 4.620 1.00 0.00 C ATOM 0 H ILE A 34 11.444 -2.079 0.651 1.00 0.00 H new ATOM 0 HA ILE A 34 13.861 -1.499 1.969 1.00 0.00 H new ATOM 0 HB ILE A 34 11.309 -2.930 2.674 1.00 0.00 H new ATOM 0 HG12 ILE A 34 12.796 -0.399 3.540 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.353 -0.460 2.547 1.00 0.00 H new ATOM 0 HG21 ILE A 34 12.129 -3.211 4.952 1.00 0.00 H new ATOM 0 HG22 ILE A 34 13.063 -4.194 3.799 1.00 0.00 H new ATOM 0 HG23 ILE A 34 13.752 -2.686 4.445 1.00 0.00 H new ATOM 0 HD11 ILE A 34 10.793 0.134 4.871 1.00 0.00 H new ATOM 0 HD12 ILE A 34 10.075 -1.436 4.439 1.00 0.00 H new ATOM 0 HD13 ILE A 34 11.540 -1.374 5.448 1.00 0.00 H new ATOM 485 N MET A 35 13.515 -4.609 0.899 1.00 0.00 N ATOM 486 CA MET A 35 14.209 -5.883 0.702 1.00 0.00 C ATOM 487 C MET A 35 15.459 -5.688 -0.149 1.00 0.00 C ATOM 488 O MET A 35 16.516 -6.234 0.161 1.00 0.00 O ATOM 489 CB MET A 35 13.292 -6.916 0.050 1.00 0.00 C ATOM 490 CG MET A 35 12.030 -7.115 0.876 1.00 0.00 C ATOM 491 SD MET A 35 12.253 -7.804 2.539 1.00 0.00 S ATOM 492 CE MET A 35 10.531 -7.814 3.095 1.00 0.00 C ATOM 0 H MET A 35 12.599 -4.574 0.452 1.00 0.00 H new ATOM 0 HA MET A 35 14.503 -6.254 1.684 1.00 0.00 H new ATOM 0 HB2 MET A 35 13.026 -6.590 -0.956 1.00 0.00 H new ATOM 0 HB3 MET A 35 13.819 -7.865 -0.051 1.00 0.00 H new ATOM 0 HG2 MET A 35 11.528 -6.152 0.970 1.00 0.00 H new ATOM 0 HG3 MET A 35 11.359 -7.771 0.322 1.00 0.00 H new ATOM 0 HE1 MET A 35 10.478 -8.211 4.109 1.00 0.00 H new ATOM 0 HE2 MET A 35 10.139 -6.797 3.083 1.00 0.00 H new ATOM 0 HE3 MET A 35 9.937 -8.440 2.429 1.00 0.00 H new ATOM 502 N MET A 36 15.325 -4.892 -1.216 1.00 0.00 N ATOM 503 CA MET A 36 16.420 -4.546 -2.111 1.00 0.00 C ATOM 504 C MET A 36 17.490 -3.810 -1.312 1.00 0.00 C ATOM 505 O MET A 36 18.661 -4.180 -1.314 1.00 0.00 O ATOM 506 CB MET A 36 15.886 -3.660 -3.244 1.00 0.00 C ATOM 507 CG MET A 36 14.877 -4.392 -4.129 1.00 0.00 C ATOM 508 SD MET A 36 15.574 -5.709 -5.161 1.00 0.00 S ATOM 509 CE MET A 36 14.061 -6.283 -5.972 1.00 0.00 C ATOM 0 H MET A 36 14.436 -4.467 -1.481 1.00 0.00 H new ATOM 0 HA MET A 36 16.855 -5.445 -2.548 1.00 0.00 H new ATOM 0 HB2 MET A 36 15.416 -2.774 -2.818 1.00 0.00 H new ATOM 0 HB3 MET A 36 16.720 -3.316 -3.856 1.00 0.00 H new ATOM 0 HG2 MET A 36 14.103 -4.821 -3.493 1.00 0.00 H new ATOM 0 HG3 MET A 36 14.389 -3.664 -4.777 1.00 0.00 H new ATOM 0 HE1 MET A 36 14.300 -7.101 -6.651 1.00 0.00 H new ATOM 0 HE2 MET A 36 13.354 -6.632 -5.219 1.00 0.00 H new ATOM 0 HE3 MET A 36 13.616 -5.462 -6.535 1.00 0.00 H new ATOM 519 N GLN A 37 17.032 -2.784 -0.596 1.00 0.00 N ATOM 520 CA GLN A 37 17.768 -1.959 0.335 1.00 0.00 C ATOM 521 C GLN A 37 18.413 -2.791 1.456 1.00 0.00 C ATOM 522 O GLN A 37 19.466 -2.408 1.963 1.00 0.00 O ATOM 523 CB GLN A 37 16.742 -0.935 0.838 1.00 0.00 C ATOM 524 CG GLN A 37 17.140 -0.190 2.095 1.00 0.00 C ATOM 525 CD GLN A 37 16.031 0.743 2.578 1.00 0.00 C ATOM 526 OE1 GLN A 37 15.492 0.552 3.666 1.00 0.00 O ATOM 527 NE2 GLN A 37 15.677 1.745 1.772 1.00 0.00 N ATOM 0 H GLN A 37 16.057 -2.493 -0.665 1.00 0.00 H new ATOM 0 HA GLN A 37 18.619 -1.460 -0.128 1.00 0.00 H new ATOM 0 HB2 GLN A 37 16.559 -0.208 0.046 1.00 0.00 H new ATOM 0 HB3 GLN A 37 15.799 -1.449 1.023 1.00 0.00 H new ATOM 0 HG2 GLN A 37 17.380 -0.906 2.881 1.00 0.00 H new ATOM 0 HG3 GLN A 37 18.044 0.389 1.904 1.00 0.00 H new ATOM 0 HE21 GLN A 37 16.149 1.870 0.876 1.00 0.00 H new ATOM 0 HE22 GLN A 37 14.934 2.386 2.051 1.00 0.00 H new ATOM 536 N ARG A 38 17.825 -3.940 1.823 1.00 0.00 N ATOM 537 CA ARG A 38 18.317 -4.860 2.854 1.00 0.00 C ATOM 538 C ARG A 38 19.493 -5.722 2.366 1.00 0.00 C ATOM 539 O ARG A 38 19.623 -6.904 2.680 1.00 0.00 O ATOM 540 CB ARG A 38 17.154 -5.734 3.351 1.00 0.00 C ATOM 541 CG ARG A 38 16.992 -5.752 4.877 1.00 0.00 C ATOM 542 CD ARG A 38 16.423 -4.413 5.376 1.00 0.00 C ATOM 543 NE ARG A 38 15.930 -4.511 6.758 1.00 0.00 N ATOM 544 CZ ARG A 38 15.087 -3.647 7.356 1.00 0.00 C ATOM 545 NH1 ARG A 38 14.679 -2.523 6.744 1.00 0.00 N ATOM 546 NH2 ARG A 38 14.644 -3.915 8.592 1.00 0.00 N ATOM 0 H ARG A 38 16.960 -4.264 1.391 1.00 0.00 H new ATOM 0 HA ARG A 38 18.705 -4.265 3.681 1.00 0.00 H new ATOM 0 HB2 ARG A 38 16.227 -5.377 2.902 1.00 0.00 H new ATOM 0 HB3 ARG A 38 17.305 -6.755 3.000 1.00 0.00 H new ATOM 0 HG2 ARG A 38 16.329 -6.566 5.168 1.00 0.00 H new ATOM 0 HG3 ARG A 38 17.956 -5.942 5.348 1.00 0.00 H new ATOM 0 HD2 ARG A 38 17.195 -3.646 5.319 1.00 0.00 H new ATOM 0 HD3 ARG A 38 15.611 -4.097 4.722 1.00 0.00 H new ATOM 0 HE ARG A 38 16.255 -5.303 7.313 1.00 0.00 H new ATOM 0 HH11 ARG A 38 15.008 -2.306 5.803 1.00 0.00 H new ATOM 0 HH12 ARG A 38 14.040 -1.886 7.220 1.00 0.00 H new ATOM 0 HH21 ARG A 38 14.945 -4.765 9.069 1.00 0.00 H new ATOM 0 HH22 ARG A 38 14.005 -3.269 9.056 1.00 0.00 H new ATOM 560 N GLY A 39 20.383 -5.072 1.634 1.00 0.00 N ATOM 561 CA GLY A 39 21.559 -5.608 0.986 1.00 0.00 C ATOM 562 C GLY A 39 22.216 -4.499 0.168 1.00 0.00 C ATOM 563 O GLY A 39 23.347 -4.113 0.454 1.00 0.00 O ATOM 0 H GLY A 39 20.289 -4.070 1.467 1.00 0.00 H new ATOM 0 HA2 GLY A 39 22.257 -5.994 1.729 1.00 0.00 H new ATOM 0 HA3 GLY A 39 21.287 -6.443 0.340 1.00 0.00 H new ATOM 567 N ASN A 40 21.492 -3.956 -0.822 1.00 0.00 N ATOM 568 CA ASN A 40 22.007 -2.965 -1.767 1.00 0.00 C ATOM 569 C ASN A 40 21.935 -1.541 -1.203 1.00 0.00 C ATOM 570 O ASN A 40 21.599 -0.602 -1.921 1.00 0.00 O ATOM 571 CB ASN A 40 21.257 -3.076 -3.103 1.00 0.00 C ATOM 572 CG ASN A 40 21.345 -4.479 -3.701 1.00 0.00 C ATOM 573 OD1 ASN A 40 22.282 -4.785 -4.434 1.00 0.00 O ATOM 574 ND2 ASN A 40 20.367 -5.335 -3.394 1.00 0.00 N ATOM 0 H ASN A 40 20.516 -4.200 -0.988 1.00 0.00 H new ATOM 0 HA ASN A 40 23.062 -3.178 -1.938 1.00 0.00 H new ATOM 0 HB2 ASN A 40 20.210 -2.812 -2.953 1.00 0.00 H new ATOM 0 HB3 ASN A 40 21.669 -2.356 -3.810 1.00 0.00 H new ATOM 0 HD21 ASN A 40 20.381 -6.282 -3.772 1.00 0.00 H new ATOM 0 HD22 ASN A 40 19.606 -5.042 -2.781 1.00 0.00 H new ATOM 581 N PHE A 41 22.278 -1.389 0.081 1.00 0.00 N ATOM 582 CA PHE A 41 22.346 -0.143 0.828 1.00 0.00 C ATOM 583 C PHE A 41 22.883 -0.486 2.215 1.00 0.00 C ATOM 584 O PHE A 41 23.890 0.063 2.657 1.00 0.00 O ATOM 585 CB PHE A 41 20.951 0.485 0.932 1.00 0.00 C ATOM 586 CG PHE A 41 20.873 1.785 1.707 1.00 0.00 C ATOM 587 CD1 PHE A 41 20.632 1.761 3.094 1.00 0.00 C ATOM 588 CD2 PHE A 41 20.918 3.016 1.027 1.00 0.00 C ATOM 589 CE1 PHE A 41 20.448 2.962 3.799 1.00 0.00 C ATOM 590 CE2 PHE A 41 20.712 4.216 1.731 1.00 0.00 C ATOM 591 CZ PHE A 41 20.480 4.189 3.116 1.00 0.00 C ATOM 0 H PHE A 41 22.531 -2.191 0.658 1.00 0.00 H new ATOM 0 HA PHE A 41 22.995 0.578 0.331 1.00 0.00 H new ATOM 0 HB2 PHE A 41 20.576 0.661 -0.076 1.00 0.00 H new ATOM 0 HB3 PHE A 41 20.281 -0.237 1.400 1.00 0.00 H new ATOM 0 HD1 PHE A 41 20.589 0.817 3.617 1.00 0.00 H new ATOM 0 HD2 PHE A 41 21.111 3.039 -0.035 1.00 0.00 H new ATOM 0 HE1 PHE A 41 20.282 2.942 4.866 1.00 0.00 H new ATOM 0 HE2 PHE A 41 20.732 5.160 1.206 1.00 0.00 H new ATOM 0 HZ PHE A 41 20.326 5.112 3.656 1.00 0.00 H new ATOM 601 N ARG A 42 22.191 -1.424 2.875 1.00 0.00 N ATOM 602 CA ARG A 42 22.521 -1.955 4.190 1.00 0.00 C ATOM 603 C ARG A 42 23.983 -2.379 4.273 1.00 0.00 C ATOM 604 O ARG A 42 24.743 -1.865 5.089 1.00 0.00 O ATOM 605 CB ARG A 42 21.603 -3.144 4.492 1.00 0.00 C ATOM 606 CG ARG A 42 21.814 -3.689 5.912 1.00 0.00 C ATOM 607 CD ARG A 42 20.872 -4.860 6.220 1.00 0.00 C ATOM 608 NE ARG A 42 20.987 -5.954 5.242 1.00 0.00 N ATOM 609 CZ ARG A 42 22.030 -6.789 5.101 1.00 0.00 C ATOM 610 NH1 ARG A 42 23.088 -6.724 5.921 1.00 0.00 N ATOM 611 NH2 ARG A 42 22.005 -7.702 4.121 1.00 0.00 N ATOM 0 H ARG A 42 21.350 -1.848 2.483 1.00 0.00 H new ATOM 0 HA ARG A 42 22.369 -1.171 4.931 1.00 0.00 H new ATOM 0 HB2 ARG A 42 20.564 -2.839 4.372 1.00 0.00 H new ATOM 0 HB3 ARG A 42 21.788 -3.938 3.768 1.00 0.00 H new ATOM 0 HG2 ARG A 42 22.848 -4.015 6.026 1.00 0.00 H new ATOM 0 HG3 ARG A 42 21.650 -2.891 6.636 1.00 0.00 H new ATOM 0 HD2 ARG A 42 21.091 -5.244 7.216 1.00 0.00 H new ATOM 0 HD3 ARG A 42 19.844 -4.499 6.236 1.00 0.00 H new ATOM 0 HE ARG A 42 20.198 -6.092 4.610 1.00 0.00 H new ATOM 0 HH11 ARG A 42 23.111 -6.031 6.669 1.00 0.00 H new ATOM 0 HH12 ARG A 42 23.870 -7.367 5.797 1.00 0.00 H new ATOM 0 HH21 ARG A 42 21.202 -7.756 3.495 1.00 0.00 H new ATOM 0 HH22 ARG A 42 22.789 -8.343 4.001 1.00 0.00 H new ATOM 625 N ASN A 43 24.347 -3.352 3.435 1.00 0.00 N ATOM 626 CA ASN A 43 25.672 -3.949 3.418 1.00 0.00 C ATOM 627 C ASN A 43 26.694 -2.968 2.853 1.00 0.00 C ATOM 628 O ASN A 43 27.814 -2.882 3.353 1.00 0.00 O ATOM 629 CB ASN A 43 25.635 -5.248 2.608 1.00 0.00 C ATOM 630 CG ASN A 43 26.973 -5.981 2.650 1.00 0.00 C ATOM 631 OD1 ASN A 43 27.676 -6.049 1.645 1.00 0.00 O ATOM 632 ND2 ASN A 43 27.330 -6.533 3.811 1.00 0.00 N ATOM 0 H ASN A 43 23.715 -3.749 2.740 1.00 0.00 H new ATOM 0 HA ASN A 43 25.977 -4.185 4.437 1.00 0.00 H new ATOM 0 HB2 ASN A 43 24.852 -5.898 2.999 1.00 0.00 H new ATOM 0 HB3 ASN A 43 25.376 -5.024 1.573 1.00 0.00 H new ATOM 0 HD21 ASN A 43 28.215 -7.034 3.887 1.00 0.00 H new ATOM 0 HD22 ASN A 43 26.718 -6.454 4.623 1.00 0.00 H new ATOM 639 N GLN A 44 26.287 -2.234 1.813 1.00 0.00 N ATOM 640 CA GLN A 44 27.083 -1.252 1.116 1.00 0.00 C ATOM 641 C GLN A 44 27.694 -0.234 2.072 1.00 0.00 C ATOM 642 O GLN A 44 28.903 -0.015 2.072 1.00 0.00 O ATOM 643 CB GLN A 44 26.232 -0.502 0.083 1.00 0.00 C ATOM 644 CG GLN A 44 25.576 -1.438 -0.927 1.00 0.00 C ATOM 645 CD GLN A 44 24.997 -0.683 -2.124 1.00 0.00 C ATOM 646 OE1 GLN A 44 24.794 0.529 -2.070 1.00 0.00 O ATOM 647 NE2 GLN A 44 24.728 -1.400 -3.216 1.00 0.00 N ATOM 0 H GLN A 44 25.348 -2.322 1.426 1.00 0.00 H new ATOM 0 HA GLN A 44 27.887 -1.795 0.618 1.00 0.00 H new ATOM 0 HB2 GLN A 44 25.460 0.068 0.599 1.00 0.00 H new ATOM 0 HB3 GLN A 44 26.859 0.216 -0.446 1.00 0.00 H new ATOM 0 HG2 GLN A 44 26.310 -2.163 -1.278 1.00 0.00 H new ATOM 0 HG3 GLN A 44 24.782 -2.001 -0.436 1.00 0.00 H new ATOM 0 HE21 GLN A 44 24.909 -2.404 -3.225 1.00 0.00 H new ATOM 0 HE22 GLN A 44 24.341 -0.945 -4.043 1.00 0.00 H new ATOM 656 N ARG A 45 26.812 0.394 2.855 1.00 0.00 N ATOM 657 CA ARG A 45 27.117 1.487 3.772 1.00 0.00 C ATOM 658 C ARG A 45 27.681 2.661 2.967 1.00 0.00 C ATOM 659 O ARG A 45 28.746 3.193 3.273 1.00 0.00 O ATOM 660 CB ARG A 45 28.049 1.037 4.910 1.00 0.00 C ATOM 661 CG ARG A 45 27.428 -0.102 5.730 1.00 0.00 C ATOM 662 CD ARG A 45 28.357 -0.553 6.860 1.00 0.00 C ATOM 663 NE ARG A 45 28.566 0.513 7.849 1.00 0.00 N ATOM 664 CZ ARG A 45 29.393 0.428 8.904 1.00 0.00 C ATOM 665 NH1 ARG A 45 30.101 -0.688 9.131 1.00 0.00 N ATOM 666 NH2 ARG A 45 29.511 1.470 9.738 1.00 0.00 N ATOM 0 H ARG A 45 25.824 0.141 2.865 1.00 0.00 H new ATOM 0 HA ARG A 45 26.203 1.815 4.267 1.00 0.00 H new ATOM 0 HB2 ARG A 45 29.001 0.709 4.493 1.00 0.00 H new ATOM 0 HB3 ARG A 45 28.261 1.883 5.564 1.00 0.00 H new ATOM 0 HG2 ARG A 45 26.477 0.227 6.149 1.00 0.00 H new ATOM 0 HG3 ARG A 45 27.213 -0.947 5.076 1.00 0.00 H new ATOM 0 HD2 ARG A 45 27.933 -1.428 7.352 1.00 0.00 H new ATOM 0 HD3 ARG A 45 29.317 -0.856 6.443 1.00 0.00 H new ATOM 0 HE ARG A 45 28.045 1.381 7.726 1.00 0.00 H new ATOM 0 HH11 ARG A 45 30.015 -1.484 8.499 1.00 0.00 H new ATOM 0 HH12 ARG A 45 30.726 -0.741 9.935 1.00 0.00 H new ATOM 0 HH21 ARG A 45 28.975 2.321 9.570 1.00 0.00 H new ATOM 0 HH22 ARG A 45 30.137 1.412 10.541 1.00 0.00 H new ATOM 680 N LYS A 46 26.951 3.036 1.911 1.00 0.00 N ATOM 681 CA LYS A 46 27.291 4.027 0.933 1.00 0.00 C ATOM 682 C LYS A 46 26.516 5.284 1.296 1.00 0.00 C ATOM 683 O LYS A 46 26.693 5.886 2.353 1.00 0.00 O ATOM 684 CB LYS A 46 27.052 3.335 -0.425 1.00 0.00 C ATOM 685 CG LYS A 46 27.635 4.084 -1.631 1.00 0.00 C ATOM 686 CD LYS A 46 27.238 3.357 -2.920 1.00 0.00 C ATOM 687 CE LYS A 46 27.818 4.068 -4.146 1.00 0.00 C ATOM 688 NZ LYS A 46 27.443 3.380 -5.394 1.00 0.00 N ATOM 0 H LYS A 46 26.043 2.612 1.721 1.00 0.00 H new ATOM 0 HA LYS A 46 28.320 4.384 0.886 1.00 0.00 H new ATOM 0 HB2 LYS A 46 27.485 2.335 -0.390 1.00 0.00 H new ATOM 0 HB3 LYS A 46 25.979 3.213 -0.573 1.00 0.00 H new ATOM 0 HG2 LYS A 46 27.266 5.109 -1.650 1.00 0.00 H new ATOM 0 HG3 LYS A 46 28.721 4.138 -1.550 1.00 0.00 H new ATOM 0 HD2 LYS A 46 27.596 2.328 -2.888 1.00 0.00 H new ATOM 0 HD3 LYS A 46 26.152 3.314 -2.999 1.00 0.00 H new ATOM 0 HE2 LYS A 46 27.460 5.097 -4.175 1.00 0.00 H new ATOM 0 HE3 LYS A 46 28.904 4.110 -4.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 27.851 3.886 -6.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 27.806 2.405 -5.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 26.407 3.362 -5.483 1.00 0.00 H new ATOM 702 N ILE A 47 25.652 5.628 0.372 1.00 0.00 N ATOM 703 CA ILE A 47 24.672 6.704 0.413 1.00 0.00 C ATOM 704 C ILE A 47 23.733 6.548 1.614 1.00 0.00 C ATOM 705 O ILE A 47 23.595 5.458 2.170 1.00 0.00 O ATOM 706 CB ILE A 47 23.882 6.772 -0.910 1.00 0.00 C ATOM 707 CG1 ILE A 47 23.218 5.424 -1.249 1.00 0.00 C ATOM 708 CG2 ILE A 47 24.791 7.246 -2.053 1.00 0.00 C ATOM 709 CD1 ILE A 47 22.207 5.537 -2.392 1.00 0.00 C ATOM 0 H ILE A 47 25.607 5.120 -0.511 1.00 0.00 H new ATOM 0 HA ILE A 47 25.206 7.646 0.534 1.00 0.00 H new ATOM 0 HB ILE A 47 23.080 7.499 -0.783 1.00 0.00 H new ATOM 0 HG12 ILE A 47 23.988 4.702 -1.520 1.00 0.00 H new ATOM 0 HG13 ILE A 47 22.716 5.037 -0.362 1.00 0.00 H new ATOM 0 HG21 ILE A 47 24.218 7.289 -2.979 1.00 0.00 H new ATOM 0 HG22 ILE A 47 25.180 8.237 -1.821 1.00 0.00 H new ATOM 0 HG23 ILE A 47 25.621 6.549 -2.171 1.00 0.00 H new ATOM 0 HD11 ILE A 47 21.770 4.558 -2.589 1.00 0.00 H new ATOM 0 HD12 ILE A 47 21.419 6.237 -2.113 1.00 0.00 H new ATOM 0 HD13 ILE A 47 22.711 5.896 -3.289 1.00 0.00 H new ATOM 721 N VAL A 48 23.090 7.656 1.998 1.00 0.00 N ATOM 722 CA VAL A 48 22.106 7.725 3.071 1.00 0.00 C ATOM 723 C VAL A 48 20.696 7.854 2.485 1.00 0.00 C ATOM 724 O VAL A 48 20.591 8.130 1.269 1.00 0.00 O ATOM 725 CB VAL A 48 22.436 8.886 4.027 1.00 0.00 C ATOM 726 CG1 VAL A 48 23.791 8.655 4.710 1.00 0.00 C ATOM 727 CG2 VAL A 48 22.437 10.253 3.329 1.00 0.00 C ATOM 728 OXT VAL A 48 19.740 7.674 3.270 1.00 0.00 O ATOM 0 H VAL A 48 23.250 8.559 1.551 1.00 0.00 H new ATOM 0 HA VAL A 48 22.142 6.803 3.651 1.00 0.00 H new ATOM 0 HB VAL A 48 21.643 8.902 4.775 1.00 0.00 H new ATOM 0 HG11 VAL A 48 24.006 9.486 5.382 1.00 0.00 H new ATOM 0 HG12 VAL A 48 23.757 7.727 5.281 1.00 0.00 H new ATOM 0 HG13 VAL A 48 24.573 8.588 3.954 1.00 0.00 H new ATOM 0 HG21 VAL A 48 22.676 11.031 4.054 1.00 0.00 H new ATOM 0 HG22 VAL A 48 23.183 10.255 2.535 1.00 0.00 H new ATOM 0 HG23 VAL A 48 21.452 10.444 2.902 1.00 0.00 H new TER 738 VAL A 48