USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 380 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 28 TYR OH : rot 30:sc= -0.44 USER MOD Set 2.1: A 18 SER OG : rot 160:sc= -0.999 USER MOD Set 2.2: A 22 ASN : amide:sc= 0.822 K(o=-0.18,f=-0.83) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0162 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.156 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -1.85! C(o=-1.9!,f=-4!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 140:sc= -1.1 USER MOD Single : A 37 LYS NZ :NH3+ 160:sc=-0.00416 (180deg=-0.204) USER MOD Single : A 39 MET CE :methyl -142:sc= -6.56! (180deg=-8.03!) USER MOD Single : A 45 HIS : no HE2:sc= -0.954 K(o=-0.95,f=-0.099) USER MOD Single : A 46 ASN : amide:sc= -0.202 X(o=-0.2,f=-0.18) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N LYS A 2 -0.125 11.879 0.478 1.00 0.00 N ATOM 21 CA LYS A 2 0.132 11.360 -0.902 1.00 0.00 C ATOM 22 C LYS A 2 0.994 10.090 -0.851 1.00 0.00 C ATOM 23 O LYS A 2 1.659 9.827 0.135 1.00 0.00 O ATOM 24 CB LYS A 2 0.820 12.436 -1.750 1.00 0.00 C ATOM 25 CG LYS A 2 -0.078 13.674 -1.874 1.00 0.00 C ATOM 26 CD LYS A 2 -1.281 13.400 -2.790 1.00 0.00 C ATOM 27 CE LYS A 2 -2.551 13.161 -1.960 1.00 0.00 C ATOM 28 NZ LYS A 2 -3.772 13.260 -2.816 1.00 0.00 N ATOM 0 HA LYS A 2 -0.824 11.107 -1.361 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.771 12.713 -1.296 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.043 12.040 -2.741 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -0.430 13.971 -0.886 1.00 0.00 H new ATOM 0 HG3 LYS A 2 0.501 14.508 -2.270 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -1.433 14.245 -3.462 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -1.079 12.529 -3.414 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -2.507 12.176 -1.495 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -2.607 13.892 -1.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -4.618 13.095 -2.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -3.823 14.208 -3.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -3.726 12.546 -3.570 1.00 0.00 H new ATOM 42 N LEU A 3 0.978 9.315 -1.913 1.00 0.00 N ATOM 43 CA LEU A 3 1.766 8.044 -2.012 1.00 0.00 C ATOM 44 C LEU A 3 3.252 8.317 -1.745 1.00 0.00 C ATOM 45 O LEU A 3 3.854 7.628 -0.940 1.00 0.00 O ATOM 46 CB LEU A 3 1.619 7.460 -3.425 1.00 0.00 C ATOM 47 CG LEU A 3 1.241 5.976 -3.385 1.00 0.00 C ATOM 48 CD1 LEU A 3 1.154 5.443 -4.817 1.00 0.00 C ATOM 49 CD2 LEU A 3 2.299 5.172 -2.623 1.00 0.00 C ATOM 0 H LEU A 3 0.428 9.522 -2.747 1.00 0.00 H new ATOM 0 HA LEU A 3 1.388 7.340 -1.271 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.857 8.016 -3.972 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.555 7.583 -3.969 1.00 0.00 H new ATOM 0 HG LEU A 3 0.281 5.872 -2.879 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.885 4.387 -4.796 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.395 6.000 -5.367 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.119 5.562 -5.309 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.013 4.120 -2.605 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.264 5.278 -3.119 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.374 5.545 -1.602 1.00 0.00 H new ATOM 61 N ASP A 4 3.812 9.305 -2.412 1.00 0.00 N ATOM 62 CA ASP A 4 5.255 9.675 -2.238 1.00 0.00 C ATOM 63 C ASP A 4 5.564 9.962 -0.761 1.00 0.00 C ATOM 64 O ASP A 4 6.650 9.659 -0.295 1.00 0.00 O ATOM 65 CB ASP A 4 5.583 10.907 -3.099 1.00 0.00 C ATOM 66 CG ASP A 4 6.938 10.755 -3.810 1.00 0.00 C ATOM 67 OD1 ASP A 4 7.133 9.776 -4.513 1.00 0.00 O ATOM 68 OD2 ASP A 4 7.769 11.631 -3.645 1.00 0.00 O ATOM 0 H ASP A 4 3.313 9.884 -3.087 1.00 0.00 H new ATOM 0 HA ASP A 4 5.874 8.838 -2.561 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.797 11.054 -3.840 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.599 11.797 -2.470 1.00 0.00 H new ATOM 73 N GLU A 5 4.627 10.530 -0.033 1.00 0.00 N ATOM 74 CA GLU A 5 4.826 10.842 1.410 1.00 0.00 C ATOM 75 C GLU A 5 4.684 9.565 2.246 1.00 0.00 C ATOM 76 O GLU A 5 5.452 9.352 3.160 1.00 0.00 O ATOM 77 CB GLU A 5 3.870 11.976 1.767 1.00 0.00 C ATOM 78 CG GLU A 5 2.659 11.589 2.615 1.00 0.00 C ATOM 79 CD GLU A 5 1.938 12.868 3.052 1.00 0.00 C ATOM 80 OE1 GLU A 5 1.362 13.528 2.198 1.00 0.00 O ATOM 81 OE2 GLU A 5 1.965 13.176 4.232 1.00 0.00 O ATOM 0 H GLU A 5 3.711 10.794 -0.395 1.00 0.00 H new ATOM 0 HA GLU A 5 5.833 11.195 1.633 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.431 12.744 2.300 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.512 12.427 0.842 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.985 10.952 2.043 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.975 11.017 3.487 1.00 0.00 H new ATOM 88 N ILE A 6 3.728 8.727 1.920 1.00 0.00 N ATOM 89 CA ILE A 6 3.489 7.430 2.634 1.00 0.00 C ATOM 90 C ILE A 6 4.762 6.571 2.486 1.00 0.00 C ATOM 91 O ILE A 6 5.107 5.813 3.378 1.00 0.00 O ATOM 92 CB ILE A 6 2.312 6.702 1.965 1.00 0.00 C ATOM 93 CG1 ILE A 6 1.048 7.584 1.999 1.00 0.00 C ATOM 94 CG2 ILE A 6 2.061 5.341 2.625 1.00 0.00 C ATOM 95 CD1 ILE A 6 0.054 7.180 3.090 1.00 0.00 C ATOM 0 H ILE A 6 3.076 8.898 1.155 1.00 0.00 H new ATOM 0 HA ILE A 6 3.261 7.603 3.686 1.00 0.00 H new ATOM 0 HB ILE A 6 2.568 6.516 0.922 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.342 8.622 2.153 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.552 7.533 1.029 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.223 4.847 2.133 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.953 4.722 2.532 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.828 5.486 3.680 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.811 7.842 3.057 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.269 6.152 2.925 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.533 7.258 4.066 1.00 0.00 H new ATOM 107 N ALA A 7 5.443 6.704 1.364 1.00 0.00 N ATOM 108 CA ALA A 7 6.695 5.940 1.083 1.00 0.00 C ATOM 109 C ALA A 7 7.802 6.472 2.001 1.00 0.00 C ATOM 110 O ALA A 7 8.447 5.683 2.663 1.00 0.00 O ATOM 111 CB ALA A 7 7.094 6.111 -0.385 1.00 0.00 C ATOM 0 H ALA A 7 5.166 7.334 0.611 1.00 0.00 H new ATOM 0 HA ALA A 7 6.537 4.878 1.271 1.00 0.00 H new ATOM 0 HB1 ALA A 7 8.008 5.551 -0.581 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.295 5.737 -1.025 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.264 7.167 -0.595 1.00 0.00 H new ATOM 117 N ARG A 8 8.012 7.771 2.043 1.00 0.00 N ATOM 118 CA ARG A 8 9.073 8.360 2.925 1.00 0.00 C ATOM 119 C ARG A 8 8.714 8.142 4.409 1.00 0.00 C ATOM 120 O ARG A 8 9.594 7.970 5.232 1.00 0.00 O ATOM 121 CB ARG A 8 9.278 9.854 2.614 1.00 0.00 C ATOM 122 CG ARG A 8 8.012 10.675 2.889 1.00 0.00 C ATOM 123 CD ARG A 8 8.285 12.170 2.694 1.00 0.00 C ATOM 124 NE ARG A 8 7.810 12.607 1.345 1.00 0.00 N ATOM 125 CZ ARG A 8 7.125 13.717 1.196 1.00 0.00 C ATOM 126 NH1 ARG A 8 7.513 14.816 1.797 1.00 0.00 N ATOM 127 NH2 ARG A 8 6.054 13.717 0.438 1.00 0.00 N ATOM 0 H ARG A 8 7.487 8.454 1.497 1.00 0.00 H new ATOM 0 HA ARG A 8 10.015 7.850 2.724 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.100 10.241 3.217 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.567 9.971 1.569 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.213 10.356 2.220 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.668 10.493 3.907 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.779 12.744 3.470 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.352 12.369 2.795 1.00 0.00 H new ATOM 0 HE ARG A 8 8.021 12.034 0.528 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.349 14.810 2.382 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.979 15.677 1.680 1.00 0.00 H new ATOM 0 HH21 ARG A 8 5.760 12.859 -0.029 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.515 14.575 0.316 1.00 0.00 H new ATOM 141 N LEU A 9 7.437 8.143 4.736 1.00 0.00 N ATOM 142 CA LEU A 9 6.935 7.938 6.128 1.00 0.00 C ATOM 143 C LEU A 9 7.155 6.473 6.527 1.00 0.00 C ATOM 144 O LEU A 9 7.628 6.190 7.612 1.00 0.00 O ATOM 145 CB LEU A 9 5.429 8.242 6.145 1.00 0.00 C ATOM 146 CG LEU A 9 5.100 9.586 6.806 1.00 0.00 C ATOM 147 CD1 LEU A 9 5.555 9.593 8.265 1.00 0.00 C ATOM 148 CD2 LEU A 9 5.785 10.730 6.053 1.00 0.00 C ATOM 0 H LEU A 9 6.692 8.285 4.054 1.00 0.00 H new ATOM 0 HA LEU A 9 7.462 8.591 6.824 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.052 8.244 5.122 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.908 7.445 6.675 1.00 0.00 H new ATOM 0 HG LEU A 9 4.020 9.727 6.770 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.313 10.555 8.717 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.045 8.798 8.809 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.632 9.431 8.311 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.543 11.678 6.533 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.865 10.581 6.069 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.436 10.747 5.021 1.00 0.00 H new ATOM 160 N ALA A 10 6.808 5.564 5.644 1.00 0.00 N ATOM 161 CA ALA A 10 6.960 4.096 5.886 1.00 0.00 C ATOM 162 C ALA A 10 8.435 3.689 5.764 1.00 0.00 C ATOM 163 O ALA A 10 8.943 2.943 6.583 1.00 0.00 O ATOM 164 CB ALA A 10 6.158 3.332 4.832 1.00 0.00 C ATOM 0 H ALA A 10 6.411 5.792 4.732 1.00 0.00 H new ATOM 0 HA ALA A 10 6.600 3.863 6.888 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.263 2.260 5.001 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.106 3.609 4.904 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.532 3.581 3.839 1.00 0.00 H new ATOM 170 N GLY A 11 9.092 4.184 4.742 1.00 0.00 N ATOM 171 CA GLY A 11 10.530 3.887 4.477 1.00 0.00 C ATOM 172 C GLY A 11 10.705 3.028 3.220 1.00 0.00 C ATOM 173 O GLY A 11 11.500 2.104 3.227 1.00 0.00 O ATOM 0 H GLY A 11 8.668 4.807 4.055 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.080 4.821 4.360 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.960 3.370 5.335 1.00 0.00 H new ATOM 177 N VAL A 12 9.985 3.331 2.166 1.00 0.00 N ATOM 178 CA VAL A 12 10.086 2.561 0.878 1.00 0.00 C ATOM 179 C VAL A 12 10.052 3.532 -0.318 1.00 0.00 C ATOM 180 O VAL A 12 10.465 4.672 -0.184 1.00 0.00 O ATOM 181 CB VAL A 12 8.996 1.471 0.765 1.00 0.00 C ATOM 182 CG1 VAL A 12 8.930 0.612 2.021 1.00 0.00 C ATOM 183 CG2 VAL A 12 7.588 2.028 0.519 1.00 0.00 C ATOM 0 H VAL A 12 9.314 4.099 2.142 1.00 0.00 H new ATOM 0 HA VAL A 12 11.041 2.036 0.869 1.00 0.00 H new ATOM 0 HB VAL A 12 9.296 0.879 -0.100 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.153 -0.143 1.905 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.891 0.122 2.178 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.699 1.241 2.880 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.878 1.204 0.451 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.307 2.683 1.344 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.578 2.593 -0.413 1.00 0.00 H new ATOM 193 N SER A 13 9.568 3.110 -1.466 1.00 0.00 N ATOM 194 CA SER A 13 9.489 3.987 -2.672 1.00 0.00 C ATOM 195 C SER A 13 8.015 4.277 -2.978 1.00 0.00 C ATOM 196 O SER A 13 7.112 3.671 -2.417 1.00 0.00 O ATOM 197 CB SER A 13 10.149 3.285 -3.864 1.00 0.00 C ATOM 198 OG SER A 13 10.347 4.217 -4.920 1.00 0.00 O ATOM 0 H SER A 13 9.215 2.165 -1.616 1.00 0.00 H new ATOM 0 HA SER A 13 10.013 4.925 -2.486 1.00 0.00 H new ATOM 0 HB2 SER A 13 11.104 2.855 -3.562 1.00 0.00 H new ATOM 0 HB3 SER A 13 9.522 2.461 -4.206 1.00 0.00 H new ATOM 0 HG SER A 13 10.771 3.765 -5.680 1.00 0.00 H new ATOM 204 N ARG A 14 7.788 5.207 -3.877 1.00 0.00 N ATOM 205 CA ARG A 14 6.405 5.608 -4.291 1.00 0.00 C ATOM 206 C ARG A 14 5.569 4.384 -4.697 1.00 0.00 C ATOM 207 O ARG A 14 4.375 4.362 -4.450 1.00 0.00 O ATOM 208 CB ARG A 14 6.485 6.577 -5.472 1.00 0.00 C ATOM 209 CG ARG A 14 5.170 7.352 -5.594 1.00 0.00 C ATOM 210 CD ARG A 14 4.307 6.741 -6.703 1.00 0.00 C ATOM 211 NE ARG A 14 3.908 7.808 -7.665 1.00 0.00 N ATOM 212 CZ ARG A 14 3.644 7.518 -8.915 1.00 0.00 C ATOM 213 NH1 ARG A 14 2.569 6.832 -9.208 1.00 0.00 N ATOM 214 NH2 ARG A 14 4.451 7.916 -9.865 1.00 0.00 N ATOM 0 H ARG A 14 8.529 5.720 -4.355 1.00 0.00 H new ATOM 0 HA ARG A 14 5.922 6.090 -3.441 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.315 7.270 -5.331 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.681 6.028 -6.393 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.632 7.325 -4.646 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.374 8.400 -5.815 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.861 5.958 -7.221 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.421 6.273 -6.274 1.00 0.00 H new ATOM 0 HE ARG A 14 3.840 8.775 -7.346 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.941 6.526 -8.465 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.359 6.604 -10.180 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.287 8.453 -9.633 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.244 7.690 -10.838 1.00 0.00 H new ATOM 228 N THR A 15 6.172 3.386 -5.306 1.00 0.00 N ATOM 229 CA THR A 15 5.409 2.174 -5.721 1.00 0.00 C ATOM 230 C THR A 15 5.452 1.121 -4.612 1.00 0.00 C ATOM 231 O THR A 15 4.428 0.534 -4.332 1.00 0.00 O ATOM 232 CB THR A 15 5.945 1.493 -6.980 1.00 0.00 C ATOM 233 OG1 THR A 15 7.153 2.093 -7.449 1.00 0.00 O ATOM 234 CG2 THR A 15 4.860 1.514 -8.061 1.00 0.00 C ATOM 0 H THR A 15 7.166 3.365 -5.532 1.00 0.00 H new ATOM 0 HA THR A 15 4.402 2.537 -5.924 1.00 0.00 H new ATOM 0 HB THR A 15 6.195 0.461 -6.733 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.460 1.625 -8.253 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.235 1.030 -8.963 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.979 0.981 -7.703 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.593 2.546 -8.288 1.00 0.00 H new ATOM 242 N THR A 16 6.593 0.882 -3.999 1.00 0.00 N ATOM 243 CA THR A 16 6.702 -0.136 -2.906 1.00 0.00 C ATOM 244 C THR A 16 5.690 0.170 -1.810 1.00 0.00 C ATOM 245 O THR A 16 5.126 -0.735 -1.224 1.00 0.00 O ATOM 246 CB THR A 16 8.089 -0.238 -2.263 1.00 0.00 C ATOM 247 OG1 THR A 16 9.079 0.503 -2.970 1.00 0.00 O ATOM 248 CG2 THR A 16 8.483 -1.713 -2.180 1.00 0.00 C ATOM 0 H THR A 16 7.467 1.360 -4.217 1.00 0.00 H new ATOM 0 HA THR A 16 6.505 -1.094 -3.388 1.00 0.00 H new ATOM 0 HB THR A 16 8.034 0.199 -1.266 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.944 0.407 -2.519 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.469 -1.801 -1.724 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.754 -2.251 -1.574 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.507 -2.140 -3.183 1.00 0.00 H new ATOM 256 N ALA A 17 5.462 1.433 -1.559 1.00 0.00 N ATOM 257 CA ALA A 17 4.478 1.837 -0.522 1.00 0.00 C ATOM 258 C ALA A 17 3.110 1.503 -1.124 1.00 0.00 C ATOM 259 O ALA A 17 2.269 0.965 -0.432 1.00 0.00 O ATOM 260 CB ALA A 17 4.653 3.318 -0.177 1.00 0.00 C ATOM 0 H ALA A 17 5.923 2.208 -2.036 1.00 0.00 H new ATOM 0 HA ALA A 17 4.606 1.314 0.426 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.926 3.603 0.584 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.661 3.487 0.202 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.497 3.921 -1.071 1.00 0.00 H new ATOM 266 N SER A 18 2.924 1.798 -2.397 1.00 0.00 N ATOM 267 CA SER A 18 1.661 1.516 -3.150 1.00 0.00 C ATOM 268 C SER A 18 1.298 0.029 -3.021 1.00 0.00 C ATOM 269 O SER A 18 0.126 -0.311 -2.993 1.00 0.00 O ATOM 270 CB SER A 18 1.879 1.838 -4.633 1.00 0.00 C ATOM 271 OG SER A 18 0.630 2.212 -5.207 1.00 0.00 O ATOM 0 H SER A 18 3.640 2.247 -2.968 1.00 0.00 H new ATOM 0 HA SER A 18 0.856 2.128 -2.742 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.602 2.646 -4.742 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.289 0.971 -5.152 1.00 0.00 H new ATOM 0 HG SER A 18 0.787 2.717 -6.032 1.00 0.00 H new ATOM 277 N TYR A 19 2.297 -0.828 -2.930 1.00 0.00 N ATOM 278 CA TYR A 19 2.099 -2.301 -2.785 1.00 0.00 C ATOM 279 C TYR A 19 1.242 -2.492 -1.537 1.00 0.00 C ATOM 280 O TYR A 19 0.248 -3.190 -1.534 1.00 0.00 O ATOM 281 CB TYR A 19 3.448 -2.965 -2.496 1.00 0.00 C ATOM 282 CG TYR A 19 4.430 -2.882 -3.650 1.00 0.00 C ATOM 283 CD1 TYR A 19 4.116 -2.224 -4.849 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.684 -3.484 -3.508 1.00 0.00 C ATOM 285 CE1 TYR A 19 5.040 -2.165 -5.893 1.00 0.00 C ATOM 286 CE2 TYR A 19 6.612 -3.425 -4.553 1.00 0.00 C ATOM 287 CZ TYR A 19 6.293 -2.767 -5.746 1.00 0.00 C ATOM 288 OH TYR A 19 7.208 -2.710 -6.777 1.00 0.00 O ATOM 0 H TYR A 19 3.277 -0.547 -2.952 1.00 0.00 H new ATOM 0 HA TYR A 19 1.652 -2.724 -3.685 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.893 -2.496 -1.618 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.281 -4.013 -2.248 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.149 -1.758 -4.965 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.936 -3.995 -2.591 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.788 -1.656 -6.812 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.580 -3.890 -4.438 1.00 0.00 H new ATOM 0 HH TYR A 19 8.028 -3.176 -6.512 1.00 0.00 H new ATOM 298 N VAL A 20 1.678 -1.839 -0.491 1.00 0.00 N ATOM 299 CA VAL A 20 0.996 -1.887 0.821 1.00 0.00 C ATOM 300 C VAL A 20 -0.328 -1.099 0.839 1.00 0.00 C ATOM 301 O VAL A 20 -1.301 -1.609 1.363 1.00 0.00 O ATOM 302 CB VAL A 20 1.968 -1.370 1.881 1.00 0.00 C ATOM 303 CG1 VAL A 20 1.235 -0.970 3.160 1.00 0.00 C ATOM 304 CG2 VAL A 20 2.990 -2.465 2.203 1.00 0.00 C ATOM 0 H VAL A 20 2.513 -1.253 -0.502 1.00 0.00 H new ATOM 0 HA VAL A 20 0.718 -2.919 1.033 1.00 0.00 H new ATOM 0 HB VAL A 20 2.469 -0.486 1.486 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.955 -0.607 3.893 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.516 -0.182 2.936 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.710 -1.836 3.564 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.686 -2.102 2.959 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.472 -3.347 2.581 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.540 -2.727 1.299 1.00 0.00 H new ATOM 314 N ILE A 21 -0.364 0.104 0.294 1.00 0.00 N ATOM 315 CA ILE A 21 -1.600 0.953 0.269 1.00 0.00 C ATOM 316 C ILE A 21 -2.760 0.203 -0.391 1.00 0.00 C ATOM 317 O ILE A 21 -3.875 0.214 0.102 1.00 0.00 O ATOM 318 CB ILE A 21 -1.370 2.245 -0.523 1.00 0.00 C ATOM 319 CG1 ILE A 21 -0.056 2.890 -0.077 1.00 0.00 C ATOM 320 CG2 ILE A 21 -2.538 3.202 -0.267 1.00 0.00 C ATOM 321 CD1 ILE A 21 -0.012 4.396 -0.336 1.00 0.00 C ATOM 0 H ILE A 21 0.444 0.542 -0.148 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.841 1.190 1.305 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.311 2.023 -1.588 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.090 2.705 0.987 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.773 2.413 -0.600 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.382 4.124 -0.827 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.469 2.735 -0.589 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.596 3.429 0.797 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.944 4.795 0.002 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.128 4.585 -1.403 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.821 4.883 0.209 1.00 0.00 H new ATOM 333 N ASN A 22 -2.471 -0.435 -1.499 1.00 0.00 N ATOM 334 CA ASN A 22 -3.480 -1.215 -2.274 1.00 0.00 C ATOM 335 C ASN A 22 -3.749 -2.598 -1.657 1.00 0.00 C ATOM 336 O ASN A 22 -4.653 -3.272 -2.118 1.00 0.00 O ATOM 337 CB ASN A 22 -2.924 -1.386 -3.692 1.00 0.00 C ATOM 338 CG ASN A 22 -3.054 -0.075 -4.475 1.00 0.00 C ATOM 339 OD1 ASN A 22 -4.031 0.142 -5.165 1.00 0.00 O ATOM 340 ND2 ASN A 22 -2.106 0.819 -4.405 1.00 0.00 N ATOM 0 H ASN A 22 -1.538 -0.445 -1.912 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.429 -0.679 -2.269 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.878 -1.688 -3.646 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.463 -2.181 -4.208 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -2.188 1.692 -4.927 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.283 0.645 -3.828 1.00 0.00 H new ATOM 347 N GLY A 23 -3.002 -3.029 -0.661 1.00 0.00 N ATOM 348 CA GLY A 23 -3.214 -4.374 -0.037 1.00 0.00 C ATOM 349 C GLY A 23 -2.669 -5.416 -1.022 1.00 0.00 C ATOM 350 O GLY A 23 -3.261 -6.460 -1.217 1.00 0.00 O ATOM 0 H GLY A 23 -2.240 -2.491 -0.249 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.697 -4.441 0.920 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.272 -4.546 0.160 1.00 0.00 H new ATOM 354 N LYS A 24 -1.551 -5.105 -1.638 1.00 0.00 N ATOM 355 CA LYS A 24 -0.869 -5.971 -2.636 1.00 0.00 C ATOM 356 C LYS A 24 0.556 -6.356 -2.209 1.00 0.00 C ATOM 357 O LYS A 24 1.273 -6.924 -3.013 1.00 0.00 O ATOM 358 CB LYS A 24 -0.729 -5.121 -3.885 1.00 0.00 C ATOM 359 CG LYS A 24 -1.978 -5.159 -4.764 1.00 0.00 C ATOM 360 CD LYS A 24 -1.704 -4.313 -6.007 1.00 0.00 C ATOM 361 CE LYS A 24 -2.980 -4.138 -6.831 1.00 0.00 C ATOM 362 NZ LYS A 24 -2.676 -3.326 -8.048 1.00 0.00 N ATOM 0 H LYS A 24 -1.060 -4.226 -1.471 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.445 -6.887 -2.765 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.523 -4.090 -3.597 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.128 -5.468 -4.462 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.215 -6.185 -5.046 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.839 -4.770 -4.220 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.319 -3.337 -5.712 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.934 -4.789 -6.615 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.376 -5.112 -7.119 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.747 -3.645 -6.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.543 -3.206 -8.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.316 -2.393 -7.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.957 -3.814 -8.620 1.00 0.00 H new ATOM 376 N ALA A 25 0.971 -6.059 -0.994 1.00 0.00 N ATOM 377 CA ALA A 25 2.349 -6.394 -0.508 1.00 0.00 C ATOM 378 C ALA A 25 2.741 -7.825 -0.897 1.00 0.00 C ATOM 379 O ALA A 25 3.774 -8.013 -1.519 1.00 0.00 O ATOM 380 CB ALA A 25 2.437 -6.204 1.011 1.00 0.00 C ATOM 0 H ALA A 25 0.391 -5.584 -0.302 1.00 0.00 H new ATOM 0 HA ALA A 25 3.053 -5.714 -0.987 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.443 -6.451 1.351 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.213 -5.167 1.262 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.717 -6.859 1.502 1.00 0.00 H new ATOM 386 N LYS A 26 1.929 -8.800 -0.545 1.00 0.00 N ATOM 387 CA LYS A 26 2.182 -10.233 -0.865 1.00 0.00 C ATOM 388 C LYS A 26 2.289 -10.443 -2.385 1.00 0.00 C ATOM 389 O LYS A 26 3.088 -11.249 -2.824 1.00 0.00 O ATOM 390 CB LYS A 26 1.024 -11.077 -0.321 1.00 0.00 C ATOM 391 CG LYS A 26 0.888 -10.953 1.203 1.00 0.00 C ATOM 392 CD LYS A 26 2.116 -11.543 1.904 1.00 0.00 C ATOM 393 CE LYS A 26 1.758 -12.858 2.606 1.00 0.00 C ATOM 394 NZ LYS A 26 1.106 -12.583 3.921 1.00 0.00 N ATOM 0 H LYS A 26 1.065 -8.644 -0.026 1.00 0.00 H new ATOM 0 HA LYS A 26 3.123 -10.535 -0.405 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.094 -10.764 -0.795 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.181 -12.122 -0.587 1.00 0.00 H new ATOM 0 HG2 LYS A 26 0.774 -9.905 1.479 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.011 -11.471 1.537 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.908 -11.717 1.176 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.503 -10.830 2.632 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.089 -13.444 1.976 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.658 -13.455 2.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.869 -13.483 4.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.757 -12.042 4.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.237 -12.032 3.769 1.00 0.00 H new ATOM 408 N GLN A 27 1.503 -9.733 -3.167 1.00 0.00 N ATOM 409 CA GLN A 27 1.518 -9.849 -4.665 1.00 0.00 C ATOM 410 C GLN A 27 2.894 -9.503 -5.241 1.00 0.00 C ATOM 411 O GLN A 27 3.359 -10.144 -6.165 1.00 0.00 O ATOM 412 CB GLN A 27 0.580 -8.818 -5.300 1.00 0.00 C ATOM 413 CG GLN A 27 -0.842 -8.937 -4.752 1.00 0.00 C ATOM 414 CD GLN A 27 -1.860 -8.858 -5.892 1.00 0.00 C ATOM 415 OE1 GLN A 27 -2.797 -8.089 -5.835 1.00 0.00 O ATOM 416 NE2 GLN A 27 -1.738 -9.621 -6.944 1.00 0.00 N ATOM 0 H GLN A 27 0.828 -9.054 -2.814 1.00 0.00 H new ATOM 0 HA GLN A 27 1.227 -10.877 -4.882 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.960 -7.814 -5.111 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.566 -8.955 -6.381 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.956 -9.881 -4.219 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.029 -8.140 -4.032 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.958 -10.275 -7.012 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.423 -9.564 -7.698 1.00 0.00 H new ATOM 425 N TYR A 28 3.501 -8.481 -4.694 1.00 0.00 N ATOM 426 CA TYR A 28 4.827 -7.990 -5.139 1.00 0.00 C ATOM 427 C TYR A 28 5.951 -8.813 -4.489 1.00 0.00 C ATOM 428 O TYR A 28 6.162 -9.939 -4.904 1.00 0.00 O ATOM 429 CB TYR A 28 4.808 -6.500 -4.772 1.00 0.00 C ATOM 430 CG TYR A 28 3.743 -5.767 -5.563 1.00 0.00 C ATOM 431 CD1 TYR A 28 3.785 -5.752 -6.962 1.00 0.00 C ATOM 432 CD2 TYR A 28 2.713 -5.093 -4.897 1.00 0.00 C ATOM 433 CE1 TYR A 28 2.809 -5.066 -7.691 1.00 0.00 C ATOM 434 CE2 TYR A 28 1.736 -4.409 -5.626 1.00 0.00 C ATOM 435 CZ TYR A 28 1.782 -4.393 -7.021 1.00 0.00 C ATOM 436 OH TYR A 28 0.815 -3.710 -7.726 1.00 0.00 O ATOM 0 H TYR A 28 3.106 -7.947 -3.920 1.00 0.00 H new ATOM 0 HA TYR A 28 5.022 -8.106 -6.205 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.619 -6.386 -3.705 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.785 -6.059 -4.972 1.00 0.00 H new ATOM 0 HD1 TYR A 28 4.576 -6.273 -7.481 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.673 -5.101 -3.818 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.848 -5.056 -8.770 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.943 -3.891 -5.108 1.00 0.00 H new ATOM 0 HH TYR A 28 0.677 -4.142 -8.595 1.00 0.00 H new ATOM 446 N ARG A 29 6.643 -8.276 -3.505 1.00 0.00 N ATOM 447 CA ARG A 29 7.758 -8.979 -2.793 1.00 0.00 C ATOM 448 C ARG A 29 8.011 -8.319 -1.429 1.00 0.00 C ATOM 449 O ARG A 29 9.134 -8.054 -1.028 1.00 0.00 O ATOM 450 CB ARG A 29 9.038 -8.999 -3.647 1.00 0.00 C ATOM 451 CG ARG A 29 8.902 -10.006 -4.789 1.00 0.00 C ATOM 452 CD ARG A 29 10.258 -10.594 -5.181 1.00 0.00 C ATOM 453 NE ARG A 29 10.058 -11.519 -6.336 1.00 0.00 N ATOM 454 CZ ARG A 29 9.407 -12.644 -6.182 1.00 0.00 C ATOM 455 NH1 ARG A 29 10.049 -13.711 -5.781 1.00 0.00 N ATOM 456 NH2 ARG A 29 8.122 -12.690 -6.427 1.00 0.00 N ATOM 0 H ARG A 29 6.468 -7.334 -3.154 1.00 0.00 H new ATOM 0 HA ARG A 29 7.463 -10.015 -2.627 1.00 0.00 H new ATOM 0 HB2 ARG A 29 9.228 -8.005 -4.051 1.00 0.00 H new ATOM 0 HB3 ARG A 29 9.894 -9.259 -3.024 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.229 -10.809 -4.489 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.452 -9.519 -5.654 1.00 0.00 H new ATOM 0 HD2 ARG A 29 10.953 -9.798 -5.449 1.00 0.00 H new ATOM 0 HD3 ARG A 29 10.696 -11.129 -4.339 1.00 0.00 H new ATOM 0 HE ARG A 29 10.432 -11.272 -7.252 1.00 0.00 H new ATOM 0 HH11 ARG A 29 11.050 -13.663 -5.591 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.549 -14.591 -5.659 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.632 -11.851 -6.737 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.611 -13.565 -6.308 1.00 0.00 H new ATOM 470 N VAL A 30 6.943 -8.068 -0.715 1.00 0.00 N ATOM 471 CA VAL A 30 7.011 -7.442 0.637 1.00 0.00 C ATOM 472 C VAL A 30 6.076 -8.263 1.548 1.00 0.00 C ATOM 473 O VAL A 30 5.202 -7.763 2.226 1.00 0.00 O ATOM 474 CB VAL A 30 6.680 -5.933 0.552 1.00 0.00 C ATOM 475 CG1 VAL A 30 7.260 -5.265 -0.694 1.00 0.00 C ATOM 476 CG2 VAL A 30 5.187 -5.654 0.496 1.00 0.00 C ATOM 0 H VAL A 30 5.995 -8.280 -1.027 1.00 0.00 H new ATOM 0 HA VAL A 30 8.013 -7.469 1.066 1.00 0.00 H new ATOM 0 HB VAL A 30 7.124 -5.528 1.462 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.994 -4.208 -0.697 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.345 -5.366 -0.689 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.855 -5.744 -1.585 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.020 -4.578 0.437 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.759 -6.136 -0.383 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.709 -6.047 1.394 1.00 0.00 H new ATOM 486 N SER A 31 6.285 -9.562 1.537 1.00 0.00 N ATOM 487 CA SER A 31 5.504 -10.568 2.330 1.00 0.00 C ATOM 488 C SER A 31 5.210 -10.137 3.781 1.00 0.00 C ATOM 489 O SER A 31 4.178 -10.495 4.323 1.00 0.00 O ATOM 490 CB SER A 31 6.251 -11.906 2.270 1.00 0.00 C ATOM 491 OG SER A 31 5.535 -12.913 2.978 1.00 0.00 O ATOM 0 H SER A 31 7.017 -9.989 0.970 1.00 0.00 H new ATOM 0 HA SER A 31 4.516 -10.662 1.879 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.383 -12.209 1.231 1.00 0.00 H new ATOM 0 HB3 SER A 31 7.247 -11.792 2.698 1.00 0.00 H new ATOM 0 HG SER A 31 6.026 -13.760 2.928 1.00 0.00 H new ATOM 497 N ASP A 32 6.098 -9.381 4.382 1.00 0.00 N ATOM 498 CA ASP A 32 5.923 -8.890 5.790 1.00 0.00 C ATOM 499 C ASP A 32 6.830 -7.700 6.107 1.00 0.00 C ATOM 500 O ASP A 32 6.379 -6.749 6.720 1.00 0.00 O ATOM 501 CB ASP A 32 6.194 -9.991 6.820 1.00 0.00 C ATOM 502 CG ASP A 32 4.996 -10.108 7.773 1.00 0.00 C ATOM 503 OD1 ASP A 32 4.790 -9.202 8.564 1.00 0.00 O ATOM 504 OD2 ASP A 32 4.298 -11.103 7.697 1.00 0.00 O ATOM 0 H ASP A 32 6.965 -9.074 3.941 1.00 0.00 H new ATOM 0 HA ASP A 32 4.882 -8.575 5.858 1.00 0.00 H new ATOM 0 HB2 ASP A 32 6.365 -10.942 6.315 1.00 0.00 H new ATOM 0 HB3 ASP A 32 7.099 -9.762 7.383 1.00 0.00 H new ATOM 509 N LYS A 33 8.073 -7.774 5.690 1.00 0.00 N ATOM 510 CA LYS A 33 9.108 -6.712 5.903 1.00 0.00 C ATOM 511 C LYS A 33 8.516 -5.307 5.737 1.00 0.00 C ATOM 512 O LYS A 33 8.664 -4.479 6.616 1.00 0.00 O ATOM 513 CB LYS A 33 10.215 -6.910 4.869 1.00 0.00 C ATOM 514 CG LYS A 33 10.999 -8.197 5.150 1.00 0.00 C ATOM 515 CD LYS A 33 10.750 -9.210 4.026 1.00 0.00 C ATOM 516 CE LYS A 33 12.048 -9.468 3.249 1.00 0.00 C ATOM 517 NZ LYS A 33 12.912 -10.437 3.985 1.00 0.00 N ATOM 0 H LYS A 33 8.430 -8.581 5.178 1.00 0.00 H new ATOM 0 HA LYS A 33 9.494 -6.797 6.919 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.782 -6.954 3.870 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.892 -6.056 4.886 1.00 0.00 H new ATOM 0 HG2 LYS A 33 12.064 -7.977 5.225 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.693 -8.619 6.107 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.376 -10.144 4.445 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.982 -8.833 3.351 1.00 0.00 H new ATOM 0 HE2 LYS A 33 11.815 -9.859 2.259 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.585 -8.530 3.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 13.786 -10.601 3.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 13.149 -10.050 4.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 12.403 -11.337 4.102 1.00 0.00 H new ATOM 531 N THR A 34 7.856 -5.062 4.627 1.00 0.00 N ATOM 532 CA THR A 34 7.224 -3.735 4.354 1.00 0.00 C ATOM 533 C THR A 34 5.749 -3.750 4.778 1.00 0.00 C ATOM 534 O THR A 34 5.197 -2.682 4.935 1.00 0.00 O ATOM 535 CB THR A 34 7.394 -3.350 2.873 1.00 0.00 C ATOM 536 OG1 THR A 34 8.194 -2.182 2.784 1.00 0.00 O ATOM 537 CG2 THR A 34 6.063 -3.082 2.156 1.00 0.00 C ATOM 0 H THR A 34 7.728 -5.747 3.882 1.00 0.00 H new ATOM 0 HA THR A 34 7.728 -2.972 4.947 1.00 0.00 H new ATOM 0 HB THR A 34 7.864 -4.201 2.381 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.812 -2.265 2.028 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.257 -2.816 1.117 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.443 -3.978 2.192 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.543 -2.261 2.650 1.00 0.00 H new ATOM 545 N VAL A 35 5.113 -4.892 4.963 1.00 0.00 N ATOM 546 CA VAL A 35 3.679 -4.930 5.379 1.00 0.00 C ATOM 547 C VAL A 35 3.587 -4.125 6.676 1.00 0.00 C ATOM 548 O VAL A 35 3.121 -3.011 6.645 1.00 0.00 O ATOM 549 CB VAL A 35 3.238 -6.393 5.558 1.00 0.00 C ATOM 550 CG1 VAL A 35 1.803 -6.495 6.065 1.00 0.00 C ATOM 551 CG2 VAL A 35 3.285 -7.088 4.205 1.00 0.00 C ATOM 0 H VAL A 35 5.541 -5.810 4.839 1.00 0.00 H new ATOM 0 HA VAL A 35 3.012 -4.496 4.634 1.00 0.00 H new ATOM 0 HB VAL A 35 3.909 -6.853 6.283 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.531 -7.544 6.178 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.721 -5.993 7.029 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.130 -6.020 5.351 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.974 -8.127 4.318 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.613 -6.582 3.512 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.302 -7.054 3.814 1.00 0.00 H new ATOM 561 N GLU A 36 4.027 -4.648 7.788 1.00 0.00 N ATOM 562 CA GLU A 36 3.958 -3.874 9.074 1.00 0.00 C ATOM 563 C GLU A 36 4.603 -2.477 8.922 1.00 0.00 C ATOM 564 O GLU A 36 4.068 -1.493 9.407 1.00 0.00 O ATOM 565 CB GLU A 36 4.627 -4.675 10.202 1.00 0.00 C ATOM 566 CG GLU A 36 6.055 -5.097 9.818 1.00 0.00 C ATOM 567 CD GLU A 36 6.559 -6.211 10.741 1.00 0.00 C ATOM 568 OE1 GLU A 36 6.314 -7.371 10.455 1.00 0.00 O ATOM 569 OE2 GLU A 36 7.193 -5.886 11.731 1.00 0.00 O ATOM 0 H GLU A 36 4.433 -5.580 7.868 1.00 0.00 H new ATOM 0 HA GLU A 36 2.910 -3.719 9.331 1.00 0.00 H new ATOM 0 HB2 GLU A 36 4.655 -4.073 11.110 1.00 0.00 H new ATOM 0 HB3 GLU A 36 4.031 -5.560 10.425 1.00 0.00 H new ATOM 0 HG2 GLU A 36 6.072 -5.440 8.784 1.00 0.00 H new ATOM 0 HG3 GLU A 36 6.722 -4.237 9.880 1.00 0.00 H new ATOM 576 N LYS A 37 5.733 -2.409 8.252 1.00 0.00 N ATOM 577 CA LYS A 37 6.505 -1.145 7.999 1.00 0.00 C ATOM 578 C LYS A 37 5.684 -0.059 7.282 1.00 0.00 C ATOM 579 O LYS A 37 5.529 1.047 7.770 1.00 0.00 O ATOM 580 CB LYS A 37 7.687 -1.510 7.090 1.00 0.00 C ATOM 581 CG LYS A 37 8.780 -0.443 7.138 1.00 0.00 C ATOM 582 CD LYS A 37 9.922 -0.842 6.199 1.00 0.00 C ATOM 583 CE LYS A 37 11.215 -0.130 6.614 1.00 0.00 C ATOM 584 NZ LYS A 37 11.775 -0.734 7.863 1.00 0.00 N ATOM 0 H LYS A 37 6.177 -3.233 7.846 1.00 0.00 H new ATOM 0 HA LYS A 37 6.806 -0.740 8.965 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.101 -2.470 7.397 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.336 -1.627 6.065 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.373 0.524 6.843 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.153 -0.334 8.156 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.067 -1.922 6.227 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.667 -0.581 5.172 1.00 0.00 H new ATOM 0 HE2 LYS A 37 11.948 -0.200 5.810 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.017 0.930 6.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.783 -0.492 7.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.263 -0.363 8.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.669 -1.768 7.826 1.00 0.00 H new ATOM 598 N VAL A 38 5.190 -0.398 6.120 1.00 0.00 N ATOM 599 CA VAL A 38 4.383 0.511 5.254 1.00 0.00 C ATOM 600 C VAL A 38 2.890 0.472 5.600 1.00 0.00 C ATOM 601 O VAL A 38 2.247 1.502 5.502 1.00 0.00 O ATOM 602 CB VAL A 38 4.663 0.073 3.806 1.00 0.00 C ATOM 603 CG1 VAL A 38 3.861 0.864 2.780 1.00 0.00 C ATOM 604 CG2 VAL A 38 6.147 0.250 3.476 1.00 0.00 C ATOM 0 H VAL A 38 5.323 -1.325 5.715 1.00 0.00 H new ATOM 0 HA VAL A 38 4.667 1.552 5.407 1.00 0.00 H new ATOM 0 HB VAL A 38 4.366 -0.974 3.747 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.102 0.509 1.778 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.796 0.728 2.967 1.00 0.00 H new ATOM 0 HG13 VAL A 38 4.111 1.922 2.860 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.331 -0.064 2.448 1.00 0.00 H new ATOM 0 HG22 VAL A 38 6.423 1.298 3.590 1.00 0.00 H new ATOM 0 HG23 VAL A 38 6.746 -0.358 4.154 1.00 0.00 H new ATOM 614 N MET A 39 2.345 -0.663 5.992 1.00 0.00 N ATOM 615 CA MET A 39 0.889 -0.749 6.339 1.00 0.00 C ATOM 616 C MET A 39 0.612 0.111 7.568 1.00 0.00 C ATOM 617 O MET A 39 -0.365 0.836 7.580 1.00 0.00 O ATOM 618 CB MET A 39 0.414 -2.179 6.625 1.00 0.00 C ATOM 619 CG MET A 39 0.705 -3.153 5.473 1.00 0.00 C ATOM 620 SD MET A 39 -0.794 -3.421 4.493 1.00 0.00 S ATOM 621 CE MET A 39 -0.005 -4.207 3.066 1.00 0.00 C ATOM 0 H MET A 39 2.856 -1.541 6.086 1.00 0.00 H new ATOM 0 HA MET A 39 0.339 -0.393 5.468 1.00 0.00 H new ATOM 0 HB2 MET A 39 0.899 -2.542 7.531 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.658 -2.167 6.820 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.497 -2.753 4.839 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.064 -4.102 5.871 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.493 -3.873 2.150 1.00 0.00 H new ATOM 0 HE2 MET A 39 1.049 -3.932 3.036 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.096 -5.290 3.151 1.00 0.00 H new ATOM 631 N ALA A 40 1.465 0.032 8.568 1.00 0.00 N ATOM 632 CA ALA A 40 1.301 0.836 9.819 1.00 0.00 C ATOM 633 C ALA A 40 1.163 2.328 9.483 1.00 0.00 C ATOM 634 O ALA A 40 0.470 3.022 10.196 1.00 0.00 O ATOM 635 CB ALA A 40 2.518 0.653 10.730 1.00 0.00 C ATOM 0 H ALA A 40 2.287 -0.572 8.565 1.00 0.00 H new ATOM 0 HA ALA A 40 0.401 0.488 10.327 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.386 1.243 11.637 1.00 0.00 H new ATOM 0 HB2 ALA A 40 2.620 -0.400 10.994 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.416 0.985 10.209 1.00 0.00 H new ATOM 641 N VAL A 41 1.800 2.801 8.427 1.00 0.00 N ATOM 642 CA VAL A 41 1.739 4.232 8.001 1.00 0.00 C ATOM 643 C VAL A 41 0.460 4.450 7.175 1.00 0.00 C ATOM 644 O VAL A 41 -0.239 5.421 7.393 1.00 0.00 O ATOM 645 CB VAL A 41 3.054 4.540 7.247 1.00 0.00 C ATOM 646 CG1 VAL A 41 2.852 4.950 5.788 1.00 0.00 C ATOM 647 CG2 VAL A 41 3.828 5.640 7.977 1.00 0.00 C ATOM 0 H VAL A 41 2.382 2.221 7.823 1.00 0.00 H new ATOM 0 HA VAL A 41 1.672 4.929 8.836 1.00 0.00 H new ATOM 0 HB VAL A 41 3.618 3.607 7.235 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.820 5.149 5.329 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.353 4.144 5.249 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.238 5.850 5.745 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.753 5.852 7.440 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.220 6.544 8.023 1.00 0.00 H new ATOM 0 HG23 VAL A 41 4.063 5.309 8.989 1.00 0.00 H new ATOM 657 N VAL A 42 0.137 3.573 6.251 1.00 0.00 N ATOM 658 CA VAL A 42 -1.103 3.729 5.421 1.00 0.00 C ATOM 659 C VAL A 42 -2.320 3.768 6.356 1.00 0.00 C ATOM 660 O VAL A 42 -3.197 4.596 6.178 1.00 0.00 O ATOM 661 CB VAL A 42 -1.187 2.581 4.402 1.00 0.00 C ATOM 662 CG1 VAL A 42 -2.473 2.657 3.571 1.00 0.00 C ATOM 663 CG2 VAL A 42 0.008 2.660 3.448 1.00 0.00 C ATOM 0 H VAL A 42 0.689 2.743 6.034 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.079 4.661 4.857 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.183 1.643 4.958 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.497 1.830 2.862 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.338 2.594 4.232 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.500 3.602 3.028 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.050 1.847 2.725 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -0.008 3.615 2.923 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.934 2.575 4.017 1.00 0.00 H new ATOM 673 N ARG A 43 -2.364 2.892 7.333 1.00 0.00 N ATOM 674 CA ARG A 43 -3.491 2.846 8.297 1.00 0.00 C ATOM 675 C ARG A 43 -3.337 3.885 9.425 1.00 0.00 C ATOM 676 O ARG A 43 -4.321 4.203 10.069 1.00 0.00 O ATOM 677 CB ARG A 43 -3.626 1.426 8.855 1.00 0.00 C ATOM 678 CG ARG A 43 -2.384 1.020 9.661 1.00 0.00 C ATOM 679 CD ARG A 43 -2.637 1.165 11.164 1.00 0.00 C ATOM 680 NE ARG A 43 -2.872 -0.182 11.759 1.00 0.00 N ATOM 681 CZ ARG A 43 -3.996 -0.442 12.371 1.00 0.00 C ATOM 682 NH1 ARG A 43 -4.142 -0.093 13.624 1.00 0.00 N ATOM 683 NH2 ARG A 43 -4.961 -1.046 11.725 1.00 0.00 N ATOM 0 H ARG A 43 -1.642 2.191 7.499 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.406 3.109 7.767 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.510 1.366 9.490 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -3.775 0.724 8.035 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.117 -0.012 9.431 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.537 1.641 9.369 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -1.782 1.642 11.643 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -3.500 1.807 11.338 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.153 -0.902 11.688 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -3.381 0.378 14.114 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -5.016 -0.292 14.110 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -4.833 -1.311 10.748 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -5.841 -1.251 12.198 1.00 0.00 H new ATOM 697 N GLU A 44 -2.150 4.406 9.655 1.00 0.00 N ATOM 698 CA GLU A 44 -1.912 5.430 10.722 1.00 0.00 C ATOM 699 C GLU A 44 -2.544 6.725 10.210 1.00 0.00 C ATOM 700 O GLU A 44 -3.294 7.384 10.907 1.00 0.00 O ATOM 701 CB GLU A 44 -0.395 5.577 10.963 1.00 0.00 C ATOM 702 CG GLU A 44 0.068 7.016 11.238 1.00 0.00 C ATOM 703 CD GLU A 44 -0.289 7.478 12.660 1.00 0.00 C ATOM 704 OE1 GLU A 44 0.270 6.932 13.598 1.00 0.00 O ATOM 705 OE2 GLU A 44 -1.113 8.371 12.788 1.00 0.00 O ATOM 0 H GLU A 44 -1.313 4.153 9.129 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.353 5.152 11.679 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.111 4.949 11.808 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.137 5.197 10.091 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.147 7.082 11.096 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.391 7.688 10.513 1.00 0.00 H new ATOM 712 N HIS A 45 -2.226 7.059 8.984 1.00 0.00 N ATOM 713 CA HIS A 45 -2.742 8.281 8.314 1.00 0.00 C ATOM 714 C HIS A 45 -4.131 8.018 7.704 1.00 0.00 C ATOM 715 O HIS A 45 -4.853 8.958 7.431 1.00 0.00 O ATOM 716 CB HIS A 45 -1.708 8.637 7.249 1.00 0.00 C ATOM 717 CG HIS A 45 -0.369 8.866 7.906 1.00 0.00 C ATOM 718 ND1 HIS A 45 -0.081 9.967 8.698 1.00 0.00 N ATOM 719 CD2 HIS A 45 0.776 8.111 7.900 1.00 0.00 C ATOM 720 CE1 HIS A 45 1.188 9.835 9.125 1.00 0.00 C ATOM 721 NE2 HIS A 45 1.760 8.721 8.668 1.00 0.00 N ATOM 0 H HIS A 45 -1.601 6.504 8.399 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.875 9.107 9.013 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.633 7.833 6.516 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.019 9.532 6.710 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -0.715 10.736 8.917 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.896 7.176 7.373 1.00 0.00 H new ATOM 0 HE1 HIS A 45 1.686 10.549 9.764 1.00 0.00 H new ATOM 729 N ASN A 46 -4.486 6.763 7.497 1.00 0.00 N ATOM 730 CA ASN A 46 -5.801 6.334 6.915 1.00 0.00 C ATOM 731 C ASN A 46 -5.876 6.652 5.414 1.00 0.00 C ATOM 732 O ASN A 46 -6.928 6.942 4.865 1.00 0.00 O ATOM 733 CB ASN A 46 -6.935 7.013 7.678 1.00 0.00 C ATOM 734 CG ASN A 46 -8.274 6.313 7.412 1.00 0.00 C ATOM 735 OD1 ASN A 46 -9.186 6.913 6.881 1.00 0.00 O ATOM 736 ND2 ASN A 46 -8.446 5.064 7.752 1.00 0.00 N ATOM 0 H ASN A 46 -3.876 5.978 7.724 1.00 0.00 H new ATOM 0 HA ASN A 46 -5.898 5.253 7.018 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.719 6.998 8.746 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.002 8.060 7.381 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -9.338 4.604 7.571 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -7.688 4.548 8.199 1.00 0.00 H new ATOM 743 N TYR A 47 -4.745 6.584 4.760 1.00 0.00 N ATOM 744 CA TYR A 47 -4.651 6.858 3.296 1.00 0.00 C ATOM 745 C TYR A 47 -5.143 5.631 2.514 1.00 0.00 C ATOM 746 O TYR A 47 -4.696 4.521 2.749 1.00 0.00 O ATOM 747 CB TYR A 47 -3.199 7.186 2.931 1.00 0.00 C ATOM 748 CG TYR A 47 -3.068 7.523 1.463 1.00 0.00 C ATOM 749 CD1 TYR A 47 -3.956 8.414 0.847 1.00 0.00 C ATOM 750 CD2 TYR A 47 -2.045 6.934 0.719 1.00 0.00 C ATOM 751 CE1 TYR A 47 -3.817 8.714 -0.512 1.00 0.00 C ATOM 752 CE2 TYR A 47 -1.902 7.232 -0.642 1.00 0.00 C ATOM 753 CZ TYR A 47 -2.790 8.123 -1.258 1.00 0.00 C ATOM 754 OH TYR A 47 -2.655 8.422 -2.598 1.00 0.00 O ATOM 0 H TYR A 47 -3.855 6.342 5.196 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.277 7.711 3.036 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.851 8.026 3.532 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.560 6.336 3.170 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.749 8.870 1.422 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.361 6.246 1.194 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -4.502 9.402 -0.986 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.109 6.776 -1.215 1.00 0.00 H new ATOM 0 HH TYR A 47 -1.893 7.929 -2.968 1.00 0.00 H new