USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 277 hydrogens (2 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 7 ASN : amide:sc= -0.366 X(o=-0.37,f=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.642 X(o=-0.64,f=-0.66) USER MOD Single : A 11 GLN : amide:sc= 0.26 X(o=0.26,f=-0.2) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 0.87 K(o=0.87,f=-4!) USER MOD Single : A 22 ASN : amide:sc= -0.0694 X(o=-0.069,f=-0.19) USER MOD Single : A 24 ASN : amide:sc= 1 K(o=1,f=-7.2!) USER MOD Single : A 27 GLN : amide:sc= -0.116 X(o=-0.12,f=-0.14) USER MOD Single : A 29 ASN : amide:sc= 0.307 K(o=0.31,f=-0.23) USER MOD Single : A 31 LYS NZ :NH3+ -154:sc= -0.235 (180deg=-0.744) USER MOD Single : A 33 LYS NZ :NH3+ -175:sc=-0.00107 (180deg=-0.0174) USER MOD Single : A 34 SER OG : rot 71:sc= 0.797 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 6 -1.493 9.074 6.761 1.00 0.00 N ATOM 2 CA PHE A 6 -1.480 9.666 5.411 1.00 0.00 C ATOM 3 C PHE A 6 -2.859 10.173 4.995 1.00 0.00 C ATOM 4 O PHE A 6 -3.882 9.641 5.427 1.00 0.00 O ATOM 5 CB PHE A 6 -0.959 8.667 4.372 1.00 0.00 C ATOM 6 CG PHE A 6 0.534 8.413 4.448 1.00 0.00 C ATOM 7 CD1 PHE A 6 1.038 7.353 5.225 1.00 0.00 C ATOM 8 CD2 PHE A 6 1.414 9.181 3.660 1.00 0.00 C ATOM 9 CE1 PHE A 6 2.411 7.050 5.197 1.00 0.00 C ATOM 10 CE2 PHE A 6 2.786 8.877 3.634 1.00 0.00 C ATOM 11 CZ PHE A 6 3.283 7.807 4.396 1.00 0.00 C ATOM 0 HA PHE A 6 -0.803 10.520 5.452 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.484 7.720 4.499 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.203 9.036 3.376 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.370 6.772 5.843 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.033 10.005 3.075 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.796 6.235 5.792 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.458 9.466 3.028 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.335 7.566 4.366 1.00 0.00 H new ATOM 23 N ASN A 7 -2.864 11.198 4.133 1.00 0.00 N ATOM 24 CA ASN A 7 -4.064 11.761 3.526 1.00 0.00 C ATOM 25 C ASN A 7 -4.723 10.757 2.576 1.00 0.00 C ATOM 26 O ASN A 7 -4.165 9.696 2.302 1.00 0.00 O ATOM 27 CB ASN A 7 -3.719 13.072 2.799 1.00 0.00 C ATOM 28 CG ASN A 7 -3.118 12.860 1.406 1.00 0.00 C ATOM 29 OD1 ASN A 7 -3.716 13.261 0.410 1.00 0.00 O ATOM 30 ND2 ASN A 7 -1.940 12.238 1.320 1.00 0.00 N ATOM 0 H ASN A 7 -2.008 11.666 3.835 1.00 0.00 H new ATOM 0 HA ASN A 7 -4.783 11.982 4.315 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.622 13.676 2.708 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -3.015 13.641 3.407 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -1.510 12.083 0.408 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -1.470 11.917 2.166 1.00 0.00 H new ATOM 37 N MET A 8 -5.907 11.104 2.061 1.00 0.00 N ATOM 38 CA MET A 8 -6.659 10.253 1.147 1.00 0.00 C ATOM 39 C MET A 8 -5.870 9.965 -0.135 1.00 0.00 C ATOM 40 O MET A 8 -4.855 10.601 -0.411 1.00 0.00 O ATOM 41 CB MET A 8 -8.023 10.888 0.839 1.00 0.00 C ATOM 42 CG MET A 8 -8.901 11.034 2.089 1.00 0.00 C ATOM 43 SD MET A 8 -9.333 9.473 2.906 1.00 0.00 S ATOM 44 CE MET A 8 -10.327 10.114 4.276 1.00 0.00 C ATOM 0 H MET A 8 -6.369 11.989 2.271 1.00 0.00 H new ATOM 0 HA MET A 8 -6.828 9.292 1.634 1.00 0.00 H new ATOM 0 HB2 MET A 8 -7.870 11.869 0.390 1.00 0.00 H new ATOM 0 HB3 MET A 8 -8.545 10.278 0.102 1.00 0.00 H new ATOM 0 HG2 MET A 8 -8.384 11.671 2.806 1.00 0.00 H new ATOM 0 HG3 MET A 8 -9.821 11.548 1.811 1.00 0.00 H new ATOM 0 HE1 MET A 8 -10.679 9.285 4.889 1.00 0.00 H new ATOM 0 HE2 MET A 8 -9.719 10.783 4.885 1.00 0.00 H new ATOM 0 HE3 MET A 8 -11.182 10.661 3.880 1.00 0.00 H new ATOM 54 N GLN A 9 -6.350 8.975 -0.898 1.00 0.00 N ATOM 55 CA GLN A 9 -5.710 8.378 -2.067 1.00 0.00 C ATOM 56 C GLN A 9 -4.492 7.547 -1.651 1.00 0.00 C ATOM 57 O GLN A 9 -4.464 6.342 -1.892 1.00 0.00 O ATOM 58 CB GLN A 9 -5.371 9.398 -3.171 1.00 0.00 C ATOM 59 CG GLN A 9 -6.603 10.064 -3.801 1.00 0.00 C ATOM 60 CD GLN A 9 -7.313 11.051 -2.876 1.00 0.00 C ATOM 61 OE1 GLN A 9 -8.469 10.843 -2.515 1.00 0.00 O ATOM 62 NE2 GLN A 9 -6.628 12.129 -2.491 1.00 0.00 N ATOM 0 H GLN A 9 -7.253 8.545 -0.699 1.00 0.00 H new ATOM 0 HA GLN A 9 -6.442 7.708 -2.518 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.726 10.171 -2.753 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.801 8.896 -3.953 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.298 10.586 -4.708 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -7.309 9.290 -4.101 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -5.670 12.266 -2.812 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -7.063 12.816 -1.875 1.00 0.00 H new ATOM 71 N CYS A 10 -3.501 8.178 -1.008 1.00 0.00 N ATOM 72 CA CYS A 10 -2.386 7.490 -0.370 1.00 0.00 C ATOM 73 C CYS A 10 -2.931 6.462 0.619 1.00 0.00 C ATOM 74 O CYS A 10 -2.599 5.283 0.526 1.00 0.00 O ATOM 75 CB CYS A 10 -1.473 8.507 0.328 1.00 0.00 C ATOM 76 SG CYS A 10 -0.527 9.555 -0.804 1.00 0.00 S ATOM 0 H CYS A 10 -3.456 9.193 -0.919 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.791 6.969 -1.120 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.081 9.143 0.971 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.779 7.971 0.975 1.00 0.00 H new ATOM 81 N GLN A 11 -3.787 6.916 1.545 1.00 0.00 N ATOM 82 CA GLN A 11 -4.451 6.077 2.532 1.00 0.00 C ATOM 83 C GLN A 11 -5.185 4.907 1.874 1.00 0.00 C ATOM 84 O GLN A 11 -5.130 3.792 2.386 1.00 0.00 O ATOM 85 CB GLN A 11 -5.413 6.931 3.370 1.00 0.00 C ATOM 86 CG GLN A 11 -5.965 6.189 4.593 1.00 0.00 C ATOM 87 CD GLN A 11 -4.859 5.764 5.557 1.00 0.00 C ATOM 88 OE1 GLN A 11 -4.668 4.574 5.798 1.00 0.00 O ATOM 89 NE2 GLN A 11 -4.120 6.731 6.108 1.00 0.00 N ATOM 0 H GLN A 11 -4.038 7.902 1.624 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.693 5.648 3.187 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.896 7.831 3.702 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.244 7.254 2.742 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.674 6.831 5.116 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.516 5.308 4.263 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.309 7.708 5.883 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.367 6.492 6.753 1.00 0.00 H new ATOM 98 N ARG A 12 -5.863 5.155 0.746 1.00 0.00 N ATOM 99 CA ARG A 12 -6.595 4.122 0.025 1.00 0.00 C ATOM 100 C ARG A 12 -5.642 3.058 -0.511 1.00 0.00 C ATOM 101 O ARG A 12 -5.881 1.870 -0.312 1.00 0.00 O ATOM 102 CB ARG A 12 -7.431 4.725 -1.112 1.00 0.00 C ATOM 103 CG ARG A 12 -8.410 5.813 -0.647 1.00 0.00 C ATOM 104 CD ARG A 12 -9.282 5.378 0.533 1.00 0.00 C ATOM 105 NE ARG A 12 -9.946 4.094 0.262 1.00 0.00 N ATOM 106 CZ ARG A 12 -10.090 3.063 1.114 1.00 0.00 C ATOM 107 NH1 ARG A 12 -9.663 3.132 2.384 1.00 0.00 N ATOM 108 NH2 ARG A 12 -10.674 1.939 0.681 1.00 0.00 N ATOM 0 H ARG A 12 -5.916 6.077 0.314 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.280 3.646 0.727 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.760 5.148 -1.860 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.992 3.928 -1.601 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -7.847 6.703 -0.365 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -9.053 6.094 -1.481 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -8.668 5.290 1.429 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -10.032 6.142 0.735 1.00 0.00 H new ATOM 0 HE ARG A 12 -10.339 3.972 -0.671 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -9.216 3.982 2.726 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -9.786 2.334 3.007 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -11.002 1.873 -0.283 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -10.791 1.148 1.315 1.00 0.00 H new ATOM 122 N ARG A 13 -4.563 3.477 -1.181 1.00 0.00 N ATOM 123 CA ARG A 13 -3.560 2.562 -1.703 1.00 0.00 C ATOM 124 C ARG A 13 -2.959 1.708 -0.583 1.00 0.00 C ATOM 125 O ARG A 13 -2.866 0.492 -0.738 1.00 0.00 O ATOM 126 CB ARG A 13 -2.486 3.328 -2.479 1.00 0.00 C ATOM 127 CG ARG A 13 -3.027 3.785 -3.839 1.00 0.00 C ATOM 128 CD ARG A 13 -1.941 4.522 -4.621 1.00 0.00 C ATOM 129 NE ARG A 13 -1.621 5.810 -3.993 1.00 0.00 N ATOM 130 CZ ARG A 13 -2.163 6.994 -4.326 1.00 0.00 C ATOM 131 NH1 ARG A 13 -3.152 7.077 -5.227 1.00 0.00 N ATOM 132 NH2 ARG A 13 -1.710 8.113 -3.748 1.00 0.00 N ATOM 0 H ARG A 13 -4.367 4.459 -1.373 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.044 1.878 -2.400 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.160 4.193 -1.902 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.612 2.693 -2.624 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.373 2.923 -4.409 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.888 4.438 -3.695 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.043 3.906 -4.672 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.274 4.686 -5.646 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.931 5.806 -3.242 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.507 6.232 -5.674 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.550 7.986 -5.466 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.959 8.063 -3.060 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.116 9.015 -3.995 1.00 0.00 H new ATOM 146 N PHE A 14 -2.574 2.331 0.540 1.00 0.00 N ATOM 147 CA PHE A 14 -2.068 1.619 1.709 1.00 0.00 C ATOM 148 C PHE A 14 -3.071 0.568 2.184 1.00 0.00 C ATOM 149 O PHE A 14 -2.736 -0.612 2.254 1.00 0.00 O ATOM 150 CB PHE A 14 -1.748 2.598 2.849 1.00 0.00 C ATOM 151 CG PHE A 14 -0.482 3.409 2.659 1.00 0.00 C ATOM 152 CD1 PHE A 14 0.752 2.744 2.556 1.00 0.00 C ATOM 153 CD2 PHE A 14 -0.510 4.815 2.687 1.00 0.00 C ATOM 154 CE1 PHE A 14 1.942 3.476 2.445 1.00 0.00 C ATOM 155 CE2 PHE A 14 0.677 5.546 2.516 1.00 0.00 C ATOM 156 CZ PHE A 14 1.909 4.879 2.437 1.00 0.00 C ATOM 0 H PHE A 14 -2.607 3.344 0.658 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.148 1.112 1.418 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.587 3.284 2.965 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.665 2.035 3.779 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.783 1.664 2.562 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.445 5.333 2.840 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.887 2.959 2.365 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.641 6.623 2.445 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.828 5.443 2.370 1.00 0.00 H new ATOM 166 N TYR A 15 -4.293 1.008 2.506 1.00 0.00 N ATOM 167 CA TYR A 15 -5.383 0.182 3.004 1.00 0.00 C ATOM 168 C TYR A 15 -5.598 -1.045 2.115 1.00 0.00 C ATOM 169 O TYR A 15 -5.500 -2.176 2.587 1.00 0.00 O ATOM 170 CB TYR A 15 -6.641 1.056 3.096 1.00 0.00 C ATOM 171 CG TYR A 15 -7.908 0.329 3.494 1.00 0.00 C ATOM 172 CD1 TYR A 15 -8.247 0.190 4.851 1.00 0.00 C ATOM 173 CD2 TYR A 15 -8.779 -0.157 2.501 1.00 0.00 C ATOM 174 CE1 TYR A 15 -9.460 -0.420 5.215 1.00 0.00 C ATOM 175 CE2 TYR A 15 -9.997 -0.757 2.864 1.00 0.00 C ATOM 176 CZ TYR A 15 -10.337 -0.889 4.222 1.00 0.00 C ATOM 177 OH TYR A 15 -11.516 -1.475 4.579 1.00 0.00 O ATOM 0 H TYR A 15 -4.553 1.991 2.421 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.140 -0.203 3.995 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -6.458 1.853 3.817 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.804 1.532 2.129 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -7.575 0.552 5.615 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -8.511 -0.069 1.459 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.718 -0.528 6.258 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -10.671 -1.116 2.101 1.00 0.00 H new ATOM 0 HH TYR A 15 -12.006 -1.742 3.773 1.00 0.00 H new ATOM 187 N GLU A 16 -5.881 -0.816 0.828 1.00 0.00 N ATOM 188 CA GLU A 16 -6.137 -1.872 -0.139 1.00 0.00 C ATOM 189 C GLU A 16 -4.960 -2.848 -0.206 1.00 0.00 C ATOM 190 O GLU A 16 -5.169 -4.052 -0.089 1.00 0.00 O ATOM 191 CB GLU A 16 -6.430 -1.261 -1.516 1.00 0.00 C ATOM 192 CG GLU A 16 -7.775 -0.522 -1.578 1.00 0.00 C ATOM 193 CD GLU A 16 -8.976 -1.437 -1.344 1.00 0.00 C ATOM 194 OE1 GLU A 16 -8.952 -2.567 -1.879 1.00 0.00 O ATOM 195 OE2 GLU A 16 -9.904 -0.988 -0.637 1.00 0.00 O ATOM 0 H GLU A 16 -5.938 0.122 0.431 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.012 -2.437 0.182 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -5.630 -0.568 -1.776 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -6.423 -2.052 -2.266 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -7.781 0.272 -0.831 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.875 -0.044 -2.553 1.00 0.00 H new ATOM 202 N ALA A 17 -3.734 -2.337 -0.382 1.00 0.00 N ATOM 203 CA ALA A 17 -2.527 -3.154 -0.464 1.00 0.00 C ATOM 204 C ALA A 17 -2.364 -4.061 0.759 1.00 0.00 C ATOM 205 O ALA A 17 -1.993 -5.224 0.612 1.00 0.00 O ATOM 206 CB ALA A 17 -1.300 -2.255 -0.634 1.00 0.00 C ATOM 0 H ALA A 17 -3.556 -1.337 -0.472 1.00 0.00 H new ATOM 0 HA ALA A 17 -2.622 -3.803 -1.334 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.403 -2.871 -0.694 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.401 -1.671 -1.549 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.221 -1.582 0.220 1.00 0.00 H new ATOM 212 N LEU A 18 -2.647 -3.529 1.955 1.00 0.00 N ATOM 213 CA LEU A 18 -2.569 -4.256 3.216 1.00 0.00 C ATOM 214 C LEU A 18 -3.467 -5.498 3.175 1.00 0.00 C ATOM 215 O LEU A 18 -3.033 -6.592 3.528 1.00 0.00 O ATOM 216 CB LEU A 18 -2.968 -3.314 4.369 1.00 0.00 C ATOM 217 CG LEU A 18 -2.316 -3.631 5.726 1.00 0.00 C ATOM 218 CD1 LEU A 18 -2.744 -2.558 6.734 1.00 0.00 C ATOM 219 CD2 LEU A 18 -2.691 -5.011 6.278 1.00 0.00 C ATOM 0 H LEU A 18 -2.942 -2.559 2.069 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.547 -4.597 3.380 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.710 -2.293 4.089 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.051 -3.348 4.487 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.237 -3.637 5.572 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.290 -2.767 7.703 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.417 -1.579 6.384 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.830 -2.564 6.833 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.196 -5.166 7.236 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.771 -5.067 6.415 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.374 -5.782 5.576 1.00 0.00 H new ATOM 231 N HIS A 19 -4.720 -5.326 2.736 1.00 0.00 N ATOM 232 CA HIS A 19 -5.752 -6.350 2.839 1.00 0.00 C ATOM 233 C HIS A 19 -5.796 -7.293 1.633 1.00 0.00 C ATOM 234 O HIS A 19 -6.294 -8.409 1.767 1.00 0.00 O ATOM 235 CB HIS A 19 -7.115 -5.672 3.012 1.00 0.00 C ATOM 236 CG HIS A 19 -7.163 -4.653 4.123 1.00 0.00 C ATOM 237 ND1 HIS A 19 -6.588 -4.858 5.369 1.00 0.00 N ATOM 238 CD2 HIS A 19 -7.697 -3.391 4.175 1.00 0.00 C ATOM 239 CE1 HIS A 19 -6.785 -3.737 6.086 1.00 0.00 C ATOM 240 NE2 HIS A 19 -7.454 -2.804 5.411 1.00 0.00 N ATOM 0 H HIS A 19 -5.043 -4.464 2.297 1.00 0.00 H new ATOM 0 HA HIS A 19 -5.508 -6.965 3.705 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -7.387 -5.185 2.076 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -7.867 -6.437 3.204 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -8.233 -2.918 3.366 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.438 -3.607 7.100 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.725 -1.873 5.728 1.00 0.00 H new ATOM 248 N ASP A 20 -5.307 -6.859 0.463 1.00 0.00 N ATOM 249 CA ASP A 20 -5.438 -7.608 -0.781 1.00 0.00 C ATOM 250 C ASP A 20 -4.775 -8.992 -0.664 1.00 0.00 C ATOM 251 O ASP A 20 -3.587 -9.060 -0.355 1.00 0.00 O ATOM 252 CB ASP A 20 -4.834 -6.806 -1.939 1.00 0.00 C ATOM 253 CG ASP A 20 -5.141 -7.466 -3.280 1.00 0.00 C ATOM 254 OD1 ASP A 20 -4.490 -8.492 -3.569 1.00 0.00 O ATOM 255 OD2 ASP A 20 -6.024 -6.938 -3.990 1.00 0.00 O ATOM 0 H ASP A 20 -4.809 -5.975 0.359 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.497 -7.768 -0.982 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.232 -5.791 -1.930 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.755 -6.727 -1.807 1.00 0.00 H new ATOM 260 N PRO A 21 -5.512 -10.092 -0.904 1.00 0.00 N ATOM 261 CA PRO A 21 -5.015 -11.448 -0.715 1.00 0.00 C ATOM 262 C PRO A 21 -4.049 -11.875 -1.825 1.00 0.00 C ATOM 263 O PRO A 21 -3.146 -12.670 -1.571 1.00 0.00 O ATOM 264 CB PRO A 21 -6.265 -12.332 -0.698 1.00 0.00 C ATOM 265 CG PRO A 21 -7.230 -11.583 -1.613 1.00 0.00 C ATOM 266 CD PRO A 21 -6.906 -10.118 -1.320 1.00 0.00 C ATOM 0 HA PRO A 21 -4.439 -11.530 0.207 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -6.054 -13.335 -1.069 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.667 -12.442 0.309 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -7.068 -11.831 -2.662 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.269 -11.821 -1.386 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.061 -9.500 -2.204 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.554 -9.724 -0.537 1.00 0.00 H new ATOM 274 N ASN A 22 -4.233 -11.359 -3.048 1.00 0.00 N ATOM 275 CA ASN A 22 -3.395 -11.687 -4.198 1.00 0.00 C ATOM 276 C ASN A 22 -1.946 -11.242 -3.977 1.00 0.00 C ATOM 277 O ASN A 22 -1.032 -11.855 -4.524 1.00 0.00 O ATOM 278 CB ASN A 22 -3.968 -11.070 -5.481 1.00 0.00 C ATOM 279 CG ASN A 22 -5.450 -11.394 -5.653 1.00 0.00 C ATOM 280 OD1 ASN A 22 -6.307 -10.596 -5.280 1.00 0.00 O ATOM 281 ND2 ASN A 22 -5.757 -12.566 -6.211 1.00 0.00 N ATOM 0 H ASN A 22 -4.977 -10.696 -3.264 1.00 0.00 H new ATOM 0 HA ASN A 22 -3.393 -12.771 -4.311 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.833 -9.989 -5.456 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.412 -11.441 -6.342 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -6.734 -12.828 -6.342 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.015 -13.200 -6.507 1.00 0.00 H new ATOM 288 N LEU A 23 -1.738 -10.200 -3.160 1.00 0.00 N ATOM 289 CA LEU A 23 -0.418 -9.768 -2.736 1.00 0.00 C ATOM 290 C LEU A 23 -0.073 -10.542 -1.463 1.00 0.00 C ATOM 291 O LEU A 23 -0.831 -10.511 -0.495 1.00 0.00 O ATOM 292 CB LEU A 23 -0.401 -8.256 -2.450 1.00 0.00 C ATOM 293 CG LEU A 23 -0.322 -7.371 -3.708 1.00 0.00 C ATOM 294 CD1 LEU A 23 -1.643 -7.283 -4.478 1.00 0.00 C ATOM 295 CD2 LEU A 23 0.100 -5.954 -3.302 1.00 0.00 C ATOM 0 H LEU A 23 -2.495 -9.634 -2.777 1.00 0.00 H new ATOM 0 HA LEU A 23 0.311 -9.962 -3.523 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.300 -7.994 -1.892 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.450 -8.030 -1.807 1.00 0.00 H new ATOM 0 HG LEU A 23 0.408 -7.836 -4.370 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.513 -6.644 -5.351 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.944 -8.280 -4.800 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.413 -6.862 -3.832 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.157 -5.323 -4.189 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.633 -5.540 -2.610 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.076 -5.990 -2.818 1.00 0.00 H new ATOM 307 N ASN A 24 1.079 -11.222 -1.465 1.00 0.00 N ATOM 308 CA ASN A 24 1.602 -11.935 -0.304 1.00 0.00 C ATOM 309 C ASN A 24 2.461 -10.968 0.514 1.00 0.00 C ATOM 310 O ASN A 24 2.495 -9.781 0.210 1.00 0.00 O ATOM 311 CB ASN A 24 2.409 -13.160 -0.768 1.00 0.00 C ATOM 312 CG ASN A 24 3.743 -12.801 -1.427 1.00 0.00 C ATOM 313 OD1 ASN A 24 3.933 -11.686 -1.907 1.00 0.00 O ATOM 314 ND2 ASN A 24 4.680 -13.750 -1.443 1.00 0.00 N ATOM 0 H ASN A 24 1.679 -11.291 -2.287 1.00 0.00 H new ATOM 0 HA ASN A 24 0.789 -12.297 0.325 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.599 -13.806 0.089 1.00 0.00 H new ATOM 0 HB3 ASN A 24 1.808 -13.735 -1.473 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.590 -13.561 -1.863 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.487 -14.665 -1.035 1.00 0.00 H new ATOM 321 N GLU A 25 3.168 -11.462 1.538 1.00 0.00 N ATOM 322 CA GLU A 25 4.038 -10.640 2.373 1.00 0.00 C ATOM 323 C GLU A 25 5.045 -9.838 1.539 1.00 0.00 C ATOM 324 O GLU A 25 5.279 -8.664 1.822 1.00 0.00 O ATOM 325 CB GLU A 25 4.744 -11.532 3.402 1.00 0.00 C ATOM 326 CG GLU A 25 5.655 -10.721 4.332 1.00 0.00 C ATOM 327 CD GLU A 25 6.184 -11.584 5.472 1.00 0.00 C ATOM 328 OE1 GLU A 25 7.206 -12.267 5.242 1.00 0.00 O ATOM 329 OE2 GLU A 25 5.555 -11.548 6.552 1.00 0.00 O ATOM 0 H GLU A 25 3.149 -12.446 1.807 1.00 0.00 H new ATOM 0 HA GLU A 25 3.425 -9.907 2.897 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.999 -12.062 3.995 1.00 0.00 H new ATOM 0 HB3 GLU A 25 5.334 -12.287 2.883 1.00 0.00 H new ATOM 0 HG2 GLU A 25 6.490 -10.313 3.763 1.00 0.00 H new ATOM 0 HG3 GLU A 25 5.103 -9.874 4.739 1.00 0.00 H new ATOM 336 N GLU A 26 5.637 -10.470 0.518 1.00 0.00 N ATOM 337 CA GLU A 26 6.661 -9.865 -0.321 1.00 0.00 C ATOM 338 C GLU A 26 6.090 -8.691 -1.117 1.00 0.00 C ATOM 339 O GLU A 26 6.546 -7.558 -0.968 1.00 0.00 O ATOM 340 CB GLU A 26 7.261 -10.918 -1.262 1.00 0.00 C ATOM 341 CG GLU A 26 7.900 -12.089 -0.507 1.00 0.00 C ATOM 342 CD GLU A 26 8.417 -13.139 -1.486 1.00 0.00 C ATOM 343 OE1 GLU A 26 7.559 -13.791 -2.121 1.00 0.00 O ATOM 344 OE2 GLU A 26 9.656 -13.270 -1.585 1.00 0.00 O ATOM 0 H GLU A 26 5.410 -11.429 0.254 1.00 0.00 H new ATOM 0 HA GLU A 26 7.452 -9.480 0.322 1.00 0.00 H new ATOM 0 HB2 GLU A 26 6.480 -11.298 -1.921 1.00 0.00 H new ATOM 0 HB3 GLU A 26 8.012 -10.447 -1.897 1.00 0.00 H new ATOM 0 HG2 GLU A 26 8.720 -11.726 0.112 1.00 0.00 H new ATOM 0 HG3 GLU A 26 7.169 -12.539 0.165 1.00 0.00 H new ATOM 351 N GLN A 27 5.091 -8.967 -1.964 1.00 0.00 N ATOM 352 CA GLN A 27 4.455 -7.964 -2.807 1.00 0.00 C ATOM 353 C GLN A 27 3.823 -6.865 -1.950 1.00 0.00 C ATOM 354 O GLN A 27 3.905 -5.692 -2.307 1.00 0.00 O ATOM 355 CB GLN A 27 3.406 -8.613 -3.721 1.00 0.00 C ATOM 356 CG GLN A 27 3.992 -9.249 -4.990 1.00 0.00 C ATOM 357 CD GLN A 27 4.842 -10.491 -4.728 1.00 0.00 C ATOM 358 OE1 GLN A 27 4.335 -11.609 -4.759 1.00 0.00 O ATOM 359 NE2 GLN A 27 6.142 -10.304 -4.489 1.00 0.00 N ATOM 0 H GLN A 27 4.703 -9.903 -2.080 1.00 0.00 H new ATOM 0 HA GLN A 27 5.219 -7.508 -3.437 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.871 -9.377 -3.157 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.674 -7.859 -4.010 1.00 0.00 H new ATOM 0 HG2 GLN A 27 3.175 -9.515 -5.661 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.601 -8.508 -5.508 1.00 0.00 H new ATOM 0 HE21 GLN A 27 6.527 -9.359 -4.471 1.00 0.00 H new ATOM 0 HE22 GLN A 27 6.751 -11.106 -4.324 1.00 0.00 H new ATOM 368 N ARG A 28 3.204 -7.242 -0.825 1.00 0.00 N ATOM 369 CA ARG A 28 2.598 -6.313 0.113 1.00 0.00 C ATOM 370 C ARG A 28 3.642 -5.329 0.631 1.00 0.00 C ATOM 371 O ARG A 28 3.485 -4.134 0.413 1.00 0.00 O ATOM 372 CB ARG A 28 1.909 -7.076 1.252 1.00 0.00 C ATOM 373 CG ARG A 28 1.251 -6.137 2.271 1.00 0.00 C ATOM 374 CD ARG A 28 0.401 -6.933 3.269 1.00 0.00 C ATOM 375 NE ARG A 28 1.166 -7.999 3.930 1.00 0.00 N ATOM 376 CZ ARG A 28 2.041 -7.822 4.934 1.00 0.00 C ATOM 377 NH1 ARG A 28 2.323 -6.597 5.399 1.00 0.00 N ATOM 378 NH2 ARG A 28 2.640 -8.888 5.482 1.00 0.00 N ATOM 0 H ARG A 28 3.113 -8.218 -0.544 1.00 0.00 H new ATOM 0 HA ARG A 28 1.830 -5.734 -0.400 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.153 -7.742 0.835 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.641 -7.704 1.760 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.018 -5.576 2.805 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.627 -5.409 1.753 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.001 -6.255 4.023 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.451 -7.370 2.749 1.00 0.00 H new ATOM 0 HE ARG A 28 1.021 -8.953 3.599 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.870 -5.780 4.990 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.990 -6.482 6.162 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.430 -9.825 5.136 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.306 -8.763 6.245 1.00 0.00 H new ATOM 392 N ASN A 29 4.701 -5.797 1.307 1.00 0.00 N ATOM 393 CA ASN A 29 5.663 -4.884 1.919 1.00 0.00 C ATOM 394 C ASN A 29 6.338 -3.997 0.870 1.00 0.00 C ATOM 395 O ASN A 29 6.556 -2.814 1.115 1.00 0.00 O ATOM 396 CB ASN A 29 6.670 -5.632 2.807 1.00 0.00 C ATOM 397 CG ASN A 29 7.917 -6.122 2.076 1.00 0.00 C ATOM 398 OD1 ASN A 29 8.870 -5.370 1.888 1.00 0.00 O ATOM 399 ND2 ASN A 29 7.920 -7.390 1.675 1.00 0.00 N ATOM 0 H ASN A 29 4.907 -6.787 1.440 1.00 0.00 H new ATOM 0 HA ASN A 29 5.113 -4.215 2.581 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.976 -4.974 3.621 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.170 -6.488 3.260 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.734 -7.770 1.192 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.108 -7.982 1.850 1.00 0.00 H new ATOM 406 N ALA A 30 6.642 -4.568 -0.302 1.00 0.00 N ATOM 407 CA ALA A 30 7.181 -3.837 -1.441 1.00 0.00 C ATOM 408 C ALA A 30 6.228 -2.723 -1.891 1.00 0.00 C ATOM 409 O ALA A 30 6.671 -1.610 -2.166 1.00 0.00 O ATOM 410 CB ALA A 30 7.468 -4.809 -2.587 1.00 0.00 C ATOM 0 H ALA A 30 6.517 -5.564 -0.482 1.00 0.00 H new ATOM 0 HA ALA A 30 8.114 -3.361 -1.139 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.871 -4.260 -3.438 1.00 0.00 H new ATOM 0 HB2 ALA A 30 8.193 -5.554 -2.259 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.544 -5.307 -2.882 1.00 0.00 H new ATOM 416 N LYS A 31 4.924 -3.014 -1.964 1.00 0.00 N ATOM 417 CA LYS A 31 3.905 -2.047 -2.348 1.00 0.00 C ATOM 418 C LYS A 31 3.802 -0.931 -1.304 1.00 0.00 C ATOM 419 O LYS A 31 3.828 0.243 -1.664 1.00 0.00 O ATOM 420 CB LYS A 31 2.569 -2.772 -2.575 1.00 0.00 C ATOM 421 CG LYS A 31 1.402 -1.844 -2.934 1.00 0.00 C ATOM 422 CD LYS A 31 1.621 -0.901 -4.129 1.00 0.00 C ATOM 423 CE LYS A 31 1.743 -1.614 -5.479 1.00 0.00 C ATOM 424 NZ LYS A 31 3.098 -2.136 -5.731 1.00 0.00 N ATOM 0 H LYS A 31 4.549 -3.939 -1.755 1.00 0.00 H new ATOM 0 HA LYS A 31 4.184 -1.568 -3.287 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.696 -3.503 -3.374 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.312 -3.328 -1.673 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.527 -2.460 -3.141 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.166 -1.238 -2.059 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.791 -0.196 -4.177 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.526 -0.318 -3.956 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.029 -2.437 -5.515 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.472 -0.922 -6.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 3.260 -2.201 -6.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 3.801 -1.496 -5.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.191 -3.080 -5.306 1.00 0.00 H new ATOM 438 N ILE A 32 3.701 -1.286 -0.018 1.00 0.00 N ATOM 439 CA ILE A 32 3.670 -0.336 1.090 1.00 0.00 C ATOM 440 C ILE A 32 4.915 0.565 1.045 1.00 0.00 C ATOM 441 O ILE A 32 4.815 1.769 1.270 1.00 0.00 O ATOM 442 CB ILE A 32 3.534 -1.093 2.429 1.00 0.00 C ATOM 443 CG1 ILE A 32 2.252 -1.947 2.534 1.00 0.00 C ATOM 444 CG2 ILE A 32 3.613 -0.140 3.630 1.00 0.00 C ATOM 445 CD1 ILE A 32 0.941 -1.162 2.613 1.00 0.00 C ATOM 0 H ILE A 32 3.638 -2.259 0.283 1.00 0.00 H new ATOM 0 HA ILE A 32 2.800 0.314 0.998 1.00 0.00 H new ATOM 0 HB ILE A 32 4.382 -1.778 2.450 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.206 -2.610 1.670 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.330 -2.580 3.418 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.513 -0.710 4.554 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.574 0.375 3.623 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.808 0.592 3.567 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.104 -1.857 2.684 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.954 -0.519 3.493 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.829 -0.550 1.718 1.00 0.00 H new ATOM 457 N LYS A 33 6.087 -0.007 0.737 1.00 0.00 N ATOM 458 CA LYS A 33 7.328 0.739 0.573 1.00 0.00 C ATOM 459 C LYS A 33 7.218 1.731 -0.587 1.00 0.00 C ATOM 460 O LYS A 33 7.558 2.900 -0.423 1.00 0.00 O ATOM 461 CB LYS A 33 8.498 -0.239 0.404 1.00 0.00 C ATOM 462 CG LYS A 33 9.850 0.472 0.532 1.00 0.00 C ATOM 463 CD LYS A 33 11.031 -0.486 0.318 1.00 0.00 C ATOM 464 CE LYS A 33 11.049 -1.688 1.272 1.00 0.00 C ATOM 465 NZ LYS A 33 10.983 -1.277 2.685 1.00 0.00 N ATOM 0 H LYS A 33 6.194 -1.011 0.595 1.00 0.00 H new ATOM 0 HA LYS A 33 7.518 1.332 1.467 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.427 -1.025 1.155 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.431 -0.722 -0.571 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.904 1.281 -0.197 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.927 0.927 1.520 1.00 0.00 H new ATOM 0 HD2 LYS A 33 11.006 -0.852 -0.708 1.00 0.00 H new ATOM 0 HD3 LYS A 33 11.961 0.070 0.435 1.00 0.00 H new ATOM 0 HE2 LYS A 33 10.207 -2.342 1.046 1.00 0.00 H new ATOM 0 HE3 LYS A 33 11.957 -2.268 1.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 11.083 -2.113 3.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.752 -0.607 2.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 10.067 -0.820 2.871 1.00 0.00 H new ATOM 479 N SER A 34 6.732 1.275 -1.747 1.00 0.00 N ATOM 480 CA SER A 34 6.549 2.120 -2.920 1.00 0.00 C ATOM 481 C SER A 34 5.652 3.317 -2.599 1.00 0.00 C ATOM 482 O SER A 34 6.006 4.450 -2.914 1.00 0.00 O ATOM 483 CB SER A 34 5.976 1.304 -4.086 1.00 0.00 C ATOM 484 OG SER A 34 6.816 0.211 -4.389 1.00 0.00 O ATOM 0 H SER A 34 6.455 0.304 -1.893 1.00 0.00 H new ATOM 0 HA SER A 34 7.524 2.505 -3.218 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.980 0.944 -3.829 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.868 1.941 -4.964 1.00 0.00 H new ATOM 0 HG SER A 34 6.757 -0.455 -3.673 1.00 0.00 H new ATOM 490 N ILE A 35 4.500 3.072 -1.962 1.00 0.00 N ATOM 491 CA ILE A 35 3.544 4.118 -1.619 1.00 0.00 C ATOM 492 C ILE A 35 4.168 5.087 -0.605 1.00 0.00 C ATOM 493 O ILE A 35 3.974 6.292 -0.734 1.00 0.00 O ATOM 494 CB ILE A 35 2.211 3.514 -1.136 1.00 0.00 C ATOM 495 CG1 ILE A 35 1.587 2.572 -2.185 1.00 0.00 C ATOM 496 CG2 ILE A 35 1.192 4.633 -0.851 1.00 0.00 C ATOM 497 CD1 ILE A 35 0.652 1.552 -1.527 1.00 0.00 C ATOM 0 H ILE A 35 4.209 2.138 -1.672 1.00 0.00 H new ATOM 0 HA ILE A 35 3.306 4.696 -2.512 1.00 0.00 H new ATOM 0 HB ILE A 35 2.436 2.947 -0.233 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.033 3.157 -2.919 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.377 2.050 -2.725 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.255 4.193 -0.511 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.584 5.294 -0.078 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.015 5.205 -1.762 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.227 0.902 -2.292 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.214 0.952 -0.812 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.151 2.076 -1.009 1.00 0.00 H new ATOM 509 N ARG A 36 4.933 4.592 0.382 1.00 0.00 N ATOM 510 CA ARG A 36 5.699 5.447 1.289 1.00 0.00 C ATOM 511 C ARG A 36 6.663 6.356 0.524 1.00 0.00 C ATOM 512 O ARG A 36 6.796 7.525 0.876 1.00 0.00 O ATOM 513 CB ARG A 36 6.477 4.617 2.321 1.00 0.00 C ATOM 514 CG ARG A 36 5.613 4.242 3.529 1.00 0.00 C ATOM 515 CD ARG A 36 6.383 3.344 4.500 1.00 0.00 C ATOM 516 NE ARG A 36 6.630 2.021 3.914 1.00 0.00 N ATOM 517 CZ ARG A 36 7.372 1.058 4.486 1.00 0.00 C ATOM 518 NH1 ARG A 36 7.988 1.272 5.657 1.00 0.00 N ATOM 519 NH2 ARG A 36 7.498 -0.132 3.884 1.00 0.00 N ATOM 0 H ARG A 36 5.034 3.594 0.569 1.00 0.00 H new ATOM 0 HA ARG A 36 4.978 6.071 1.816 1.00 0.00 H new ATOM 0 HB2 ARG A 36 6.851 3.709 1.848 1.00 0.00 H new ATOM 0 HB3 ARG A 36 7.346 5.182 2.659 1.00 0.00 H new ATOM 0 HG2 ARG A 36 5.290 5.147 4.044 1.00 0.00 H new ATOM 0 HG3 ARG A 36 4.713 3.729 3.191 1.00 0.00 H new ATOM 0 HD2 ARG A 36 7.332 3.813 4.759 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.818 3.235 5.426 1.00 0.00 H new ATOM 0 HE ARG A 36 6.208 1.818 3.008 1.00 0.00 H new ATOM 0 HH11 ARG A 36 7.896 2.174 6.124 1.00 0.00 H new ATOM 0 HH12 ARG A 36 8.548 0.533 6.081 1.00 0.00 H new ATOM 0 HH21 ARG A 36 7.031 -0.305 2.994 1.00 0.00 H new ATOM 0 HH22 ARG A 36 8.061 -0.865 4.316 1.00 0.00 H new ATOM 533 N ASP A 37 7.335 5.834 -0.510 1.00 0.00 N ATOM 534 CA ASP A 37 8.294 6.608 -1.289 1.00 0.00 C ATOM 535 C ASP A 37 7.570 7.699 -2.081 1.00 0.00 C ATOM 536 O ASP A 37 8.026 8.840 -2.126 1.00 0.00 O ATOM 537 CB ASP A 37 9.101 5.697 -2.226 1.00 0.00 C ATOM 538 CG ASP A 37 9.852 4.583 -1.496 1.00 0.00 C ATOM 539 OD1 ASP A 37 10.307 4.837 -0.359 1.00 0.00 O ATOM 540 OD2 ASP A 37 9.964 3.491 -2.095 1.00 0.00 O ATOM 0 H ASP A 37 7.226 4.870 -0.824 1.00 0.00 H new ATOM 0 HA ASP A 37 8.995 7.084 -0.603 1.00 0.00 H new ATOM 0 HB2 ASP A 37 8.426 5.251 -2.956 1.00 0.00 H new ATOM 0 HB3 ASP A 37 9.817 6.303 -2.782 1.00 0.00 H new ATOM 545 N ASP A 38 6.439 7.339 -2.697 1.00 0.00 N ATOM 546 CA ASP A 38 5.621 8.229 -3.507 1.00 0.00 C ATOM 547 C ASP A 38 5.029 9.361 -2.662 1.00 0.00 C ATOM 548 O ASP A 38 5.245 10.535 -2.956 1.00 0.00 O ATOM 549 CB ASP A 38 4.501 7.413 -4.171 1.00 0.00 C ATOM 550 CG ASP A 38 5.010 6.343 -5.138 1.00 0.00 C ATOM 551 OD1 ASP A 38 6.065 6.578 -5.765 1.00 0.00 O ATOM 552 OD2 ASP A 38 4.324 5.302 -5.236 1.00 0.00 O ATOM 0 H ASP A 38 6.062 6.393 -2.640 1.00 0.00 H new ATOM 0 HA ASP A 38 6.248 8.686 -4.273 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.904 6.934 -3.395 1.00 0.00 H new ATOM 0 HB3 ASP A 38 3.839 8.092 -4.709 1.00 0.00 H new ATOM 557 N CYS A 39 4.269 9.000 -1.623 1.00 0.00 N ATOM 558 CA CYS A 39 3.509 9.923 -0.790 1.00 0.00 C ATOM 559 C CYS A 39 4.413 10.670 0.192 1.00 0.00 C ATOM 560 O CYS A 39 4.232 11.866 0.409 1.00 0.00 O ATOM 561 CB CYS A 39 2.402 9.155 -0.058 1.00 0.00 C ATOM 562 SG CYS A 39 1.159 8.448 -1.174 1.00 0.00 S ATOM 0 H CYS A 39 4.166 8.027 -1.334 1.00 0.00 H new ATOM 0 HA CYS A 39 3.052 10.678 -1.430 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.852 8.353 0.528 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.909 9.826 0.646 1.00 0.00 H new HETATM 567 N NH2 A 40 5.383 9.980 0.795 1.00 0.00 N TER 570 NH2 A 40