USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 381 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -107:sc= 0.0725 (180deg=0) USER MOD Single : A 4 SER OG : rot 9:sc= 0.793 USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.6 K(o=-0.6,f=-1.1) USER MOD Single : A 21 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0601) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -2.35 K(o=-2.3,f=-9.8!) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00865) USER MOD Single : A 47 CYS SG : rot 180:sc= 0.00857 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -4.170 -27.078 2.630 1.00 0.00 N ATOM 2 CA MET A 1 -2.858 -26.445 2.702 1.00 0.00 C ATOM 3 C MET A 1 -2.989 -24.928 2.783 1.00 0.00 C ATOM 4 O MET A 1 -4.023 -24.365 2.424 1.00 0.00 O ATOM 5 CB MET A 1 -2.014 -26.832 1.486 1.00 0.00 C ATOM 6 CG MET A 1 -0.525 -26.597 1.680 1.00 0.00 C ATOM 7 SD MET A 1 0.488 -27.643 0.616 1.00 0.00 S ATOM 8 CE MET A 1 0.547 -26.652 -0.875 1.00 0.00 C ATOM 0 H1 MET A 1 -4.384 -27.539 3.538 1.00 0.00 H new ATOM 0 H2 MET A 1 -4.893 -26.357 2.429 1.00 0.00 H new ATOM 0 H3 MET A 1 -4.171 -27.790 1.872 1.00 0.00 H new ATOM 0 HA MET A 1 -2.362 -26.797 3.606 1.00 0.00 H new ATOM 0 HB2 MET A 1 -2.181 -27.885 1.259 1.00 0.00 H new ATOM 0 HB3 MET A 1 -2.354 -26.262 0.622 1.00 0.00 H new ATOM 0 HG2 MET A 1 -0.297 -25.551 1.478 1.00 0.00 H new ATOM 0 HG3 MET A 1 -0.264 -26.784 2.722 1.00 0.00 H new ATOM 0 HE1 MET A 1 1.140 -27.167 -1.631 1.00 0.00 H new ATOM 0 HE2 MET A 1 -0.465 -26.499 -1.250 1.00 0.00 H new ATOM 0 HE3 MET A 1 1.002 -25.687 -0.652 1.00 0.00 H new ATOM 18 N GLY A 2 -1.935 -24.271 3.257 1.00 0.00 N ATOM 19 CA GLY A 2 -1.955 -22.825 3.377 1.00 0.00 C ATOM 20 C GLY A 2 -1.166 -22.331 4.573 1.00 0.00 C ATOM 21 O GLY A 2 -0.890 -23.092 5.501 1.00 0.00 O ATOM 0 H GLY A 2 -1.068 -24.714 3.560 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.547 -22.383 2.468 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.987 -22.485 3.461 1.00 0.00 H new ATOM 25 N VAL A 3 -0.800 -21.053 4.553 1.00 0.00 N ATOM 26 CA VAL A 3 -0.037 -20.459 5.644 1.00 0.00 C ATOM 27 C VAL A 3 0.104 -18.952 5.459 1.00 0.00 C ATOM 28 O VAL A 3 0.318 -18.471 4.346 1.00 0.00 O ATOM 29 CB VAL A 3 1.365 -21.086 5.755 1.00 0.00 C ATOM 30 CG1 VAL A 3 2.141 -20.892 4.461 1.00 0.00 C ATOM 31 CG2 VAL A 3 2.122 -20.492 6.934 1.00 0.00 C ATOM 0 H VAL A 3 -1.020 -20.409 3.793 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.589 -20.659 6.562 1.00 0.00 H new ATOM 0 HB VAL A 3 1.253 -22.157 5.926 1.00 0.00 H new ATOM 0 HG11 VAL A 3 3.129 -21.342 4.558 1.00 0.00 H new ATOM 0 HG12 VAL A 3 1.605 -21.369 3.640 1.00 0.00 H new ATOM 0 HG13 VAL A 3 2.246 -19.827 4.256 1.00 0.00 H new ATOM 0 HG21 VAL A 3 3.111 -20.946 6.998 1.00 0.00 H new ATOM 0 HG22 VAL A 3 2.225 -19.416 6.795 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.573 -20.688 7.855 1.00 0.00 H new ATOM 41 N SER A 4 -0.016 -18.213 6.557 1.00 0.00 N ATOM 42 CA SER A 4 0.096 -16.760 6.515 1.00 0.00 C ATOM 43 C SER A 4 1.509 -16.334 6.131 1.00 0.00 C ATOM 44 O SER A 4 2.375 -16.168 6.990 1.00 0.00 O ATOM 45 CB SER A 4 -0.279 -16.159 7.872 1.00 0.00 C ATOM 46 OG SER A 4 -0.600 -14.785 7.750 1.00 0.00 O ATOM 0 H SER A 4 -0.191 -18.596 7.486 1.00 0.00 H new ATOM 0 HA SER A 4 -0.595 -16.389 5.757 1.00 0.00 H new ATOM 0 HB2 SER A 4 -1.129 -16.698 8.290 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.550 -16.281 8.569 1.00 0.00 H new ATOM 0 HG SER A 4 -0.656 -14.545 6.801 1.00 0.00 H new ATOM 52 N VAL A 5 1.735 -16.158 4.833 1.00 0.00 N ATOM 53 CA VAL A 5 3.042 -15.750 4.332 1.00 0.00 C ATOM 54 C VAL A 5 3.047 -14.276 3.944 1.00 0.00 C ATOM 55 O VAL A 5 3.729 -13.874 3.002 1.00 0.00 O ATOM 56 CB VAL A 5 3.464 -16.592 3.114 1.00 0.00 C ATOM 57 CG1 VAL A 5 3.800 -18.014 3.537 1.00 0.00 C ATOM 58 CG2 VAL A 5 2.370 -16.586 2.057 1.00 0.00 C ATOM 0 H VAL A 5 1.029 -16.292 4.109 1.00 0.00 H new ATOM 0 HA VAL A 5 3.755 -15.912 5.140 1.00 0.00 H new ATOM 0 HB VAL A 5 4.359 -16.147 2.680 1.00 0.00 H new ATOM 0 HG11 VAL A 5 4.096 -18.593 2.662 1.00 0.00 H new ATOM 0 HG12 VAL A 5 4.620 -17.996 4.255 1.00 0.00 H new ATOM 0 HG13 VAL A 5 2.925 -18.473 3.997 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.685 -17.186 1.203 1.00 0.00 H new ATOM 0 HG22 VAL A 5 1.456 -17.005 2.477 1.00 0.00 H new ATOM 0 HG23 VAL A 5 2.184 -15.562 1.732 1.00 0.00 H new ATOM 68 N MET A 6 2.281 -13.474 4.677 1.00 0.00 N ATOM 69 CA MET A 6 2.199 -12.043 4.410 1.00 0.00 C ATOM 70 C MET A 6 3.573 -11.389 4.519 1.00 0.00 C ATOM 71 O MET A 6 3.830 -10.358 3.899 1.00 0.00 O ATOM 72 CB MET A 6 1.225 -11.376 5.384 1.00 0.00 C ATOM 73 CG MET A 6 -0.210 -11.350 4.885 1.00 0.00 C ATOM 74 SD MET A 6 -1.088 -12.890 5.212 1.00 0.00 S ATOM 75 CE MET A 6 -2.775 -12.301 5.328 1.00 0.00 C ATOM 0 H MET A 6 1.709 -13.791 5.460 1.00 0.00 H new ATOM 0 HA MET A 6 1.833 -11.909 3.392 1.00 0.00 H new ATOM 0 HB2 MET A 6 1.260 -11.903 6.338 1.00 0.00 H new ATOM 0 HB3 MET A 6 1.554 -10.354 5.572 1.00 0.00 H new ATOM 0 HG2 MET A 6 -0.741 -10.526 5.361 1.00 0.00 H new ATOM 0 HG3 MET A 6 -0.214 -11.155 3.813 1.00 0.00 H new ATOM 0 HE1 MET A 6 -3.441 -13.141 5.529 1.00 0.00 H new ATOM 0 HE2 MET A 6 -2.852 -11.575 6.138 1.00 0.00 H new ATOM 0 HE3 MET A 6 -3.061 -11.828 4.388 1.00 0.00 H new ATOM 85 N GLU A 7 4.451 -11.997 5.311 1.00 0.00 N ATOM 86 CA GLU A 7 5.798 -11.471 5.501 1.00 0.00 C ATOM 87 C GLU A 7 6.821 -12.312 4.744 1.00 0.00 C ATOM 88 O GLU A 7 7.877 -11.818 4.350 1.00 0.00 O ATOM 89 CB GLU A 7 6.151 -11.438 6.990 1.00 0.00 C ATOM 90 CG GLU A 7 6.176 -12.810 7.641 1.00 0.00 C ATOM 91 CD GLU A 7 6.401 -12.741 9.139 1.00 0.00 C ATOM 92 OE1 GLU A 7 5.408 -12.590 9.881 1.00 0.00 O ATOM 93 OE2 GLU A 7 7.569 -12.838 9.569 1.00 0.00 O ATOM 0 H GLU A 7 4.254 -12.853 5.830 1.00 0.00 H new ATOM 0 HA GLU A 7 5.823 -10.455 5.106 1.00 0.00 H new ATOM 0 HB2 GLU A 7 7.127 -10.969 7.113 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.428 -10.811 7.512 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.233 -13.320 7.442 1.00 0.00 H new ATOM 0 HG3 GLU A 7 6.965 -13.410 7.186 1.00 0.00 H new ATOM 100 N ALA A 8 6.500 -13.586 4.544 1.00 0.00 N ATOM 101 CA ALA A 8 7.390 -14.496 3.833 1.00 0.00 C ATOM 102 C ALA A 8 7.645 -14.014 2.409 1.00 0.00 C ATOM 103 O ALA A 8 8.791 -13.938 1.965 1.00 0.00 O ATOM 104 CB ALA A 8 6.807 -15.902 3.820 1.00 0.00 C ATOM 0 H ALA A 8 5.630 -14.011 4.864 1.00 0.00 H new ATOM 0 HA ALA A 8 8.345 -14.515 4.359 1.00 0.00 H new ATOM 0 HB1 ALA A 8 7.482 -16.571 3.286 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.683 -16.254 4.844 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.838 -15.890 3.321 1.00 0.00 H new ATOM 110 N ILE A 9 6.570 -13.689 1.698 1.00 0.00 N ATOM 111 CA ILE A 9 6.678 -13.214 0.325 1.00 0.00 C ATOM 112 C ILE A 9 7.568 -11.978 0.239 1.00 0.00 C ATOM 113 O ILE A 9 8.216 -11.736 -0.780 1.00 0.00 O ATOM 114 CB ILE A 9 5.295 -12.879 -0.266 1.00 0.00 C ATOM 115 CG1 ILE A 9 4.377 -14.101 -0.195 1.00 0.00 C ATOM 116 CG2 ILE A 9 5.435 -12.398 -1.702 1.00 0.00 C ATOM 117 CD1 ILE A 9 4.878 -15.282 -0.996 1.00 0.00 C ATOM 0 H ILE A 9 5.615 -13.746 2.051 1.00 0.00 H new ATOM 0 HA ILE A 9 7.125 -14.022 -0.254 1.00 0.00 H new ATOM 0 HB ILE A 9 4.849 -12.078 0.323 1.00 0.00 H new ATOM 0 HG12 ILE A 9 4.265 -14.401 0.847 1.00 0.00 H new ATOM 0 HG13 ILE A 9 3.387 -13.822 -0.555 1.00 0.00 H new ATOM 0 HG21 ILE A 9 4.450 -12.165 -2.106 1.00 0.00 H new ATOM 0 HG22 ILE A 9 6.058 -11.504 -1.727 1.00 0.00 H new ATOM 0 HG23 ILE A 9 5.898 -13.180 -2.304 1.00 0.00 H new ATOM 0 HD11 ILE A 9 4.177 -16.111 -0.899 1.00 0.00 H new ATOM 0 HD12 ILE A 9 4.963 -15.000 -2.045 1.00 0.00 H new ATOM 0 HD13 ILE A 9 5.855 -15.587 -0.622 1.00 0.00 H new ATOM 129 N LYS A 10 7.596 -11.200 1.315 1.00 0.00 N ATOM 130 CA LYS A 10 8.408 -9.991 1.365 1.00 0.00 C ATOM 131 C LYS A 10 9.452 -10.081 2.473 1.00 0.00 C ATOM 132 O LYS A 10 9.748 -9.091 3.141 1.00 0.00 O ATOM 133 CB LYS A 10 7.520 -8.764 1.585 1.00 0.00 C ATOM 134 CG LYS A 10 6.636 -8.866 2.815 1.00 0.00 C ATOM 135 CD LYS A 10 6.001 -7.529 3.158 1.00 0.00 C ATOM 136 CE LYS A 10 5.667 -7.434 4.639 1.00 0.00 C ATOM 137 NZ LYS A 10 5.138 -6.090 5.003 1.00 0.00 N ATOM 0 H LYS A 10 7.065 -11.386 2.166 1.00 0.00 H new ATOM 0 HA LYS A 10 8.925 -9.892 0.411 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.152 -7.880 1.674 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.891 -8.619 0.707 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.855 -9.607 2.643 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.227 -9.217 3.661 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.680 -6.722 2.885 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.093 -7.395 2.570 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.930 -8.196 4.895 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.560 -7.644 5.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.922 -6.066 6.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.850 -5.365 4.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.271 -5.900 4.461 1.00 0.00 H new ATOM 151 N GLU A 11 10.006 -11.275 2.663 1.00 0.00 N ATOM 152 CA GLU A 11 11.017 -11.493 3.690 1.00 0.00 C ATOM 153 C GLU A 11 12.416 -11.227 3.142 1.00 0.00 C ATOM 154 O GLU A 11 13.226 -12.144 3.004 1.00 0.00 O ATOM 155 CB GLU A 11 10.931 -12.923 4.227 1.00 0.00 C ATOM 156 CG GLU A 11 11.523 -13.089 5.616 1.00 0.00 C ATOM 157 CD GLU A 11 11.100 -14.385 6.280 1.00 0.00 C ATOM 158 OE1 GLU A 11 10.936 -15.393 5.561 1.00 0.00 O ATOM 159 OE2 GLU A 11 10.932 -14.391 7.517 1.00 0.00 O ATOM 0 H GLU A 11 9.771 -12.105 2.119 1.00 0.00 H new ATOM 0 HA GLU A 11 10.826 -10.795 4.505 1.00 0.00 H new ATOM 0 HB2 GLU A 11 9.886 -13.232 4.248 1.00 0.00 H new ATOM 0 HB3 GLU A 11 11.448 -13.592 3.539 1.00 0.00 H new ATOM 0 HG2 GLU A 11 12.611 -13.057 5.549 1.00 0.00 H new ATOM 0 HG3 GLU A 11 11.217 -12.249 6.240 1.00 0.00 H new ATOM 166 N VAL A 12 12.693 -9.964 2.831 1.00 0.00 N ATOM 167 CA VAL A 12 13.994 -9.576 2.298 1.00 0.00 C ATOM 168 C VAL A 12 15.082 -9.704 3.357 1.00 0.00 C ATOM 169 O VAL A 12 14.812 -9.611 4.555 1.00 0.00 O ATOM 170 CB VAL A 12 13.974 -8.130 1.769 1.00 0.00 C ATOM 171 CG1 VAL A 12 12.990 -7.996 0.616 1.00 0.00 C ATOM 172 CG2 VAL A 12 13.633 -7.158 2.888 1.00 0.00 C ATOM 0 H VAL A 12 12.034 -9.193 2.939 1.00 0.00 H new ATOM 0 HA VAL A 12 14.214 -10.254 1.473 1.00 0.00 H new ATOM 0 HB VAL A 12 14.968 -7.884 1.396 1.00 0.00 H new ATOM 0 HG11 VAL A 12 12.990 -6.967 0.256 1.00 0.00 H new ATOM 0 HG12 VAL A 12 13.285 -8.664 -0.193 1.00 0.00 H new ATOM 0 HG13 VAL A 12 11.990 -8.260 0.959 1.00 0.00 H new ATOM 0 HG21 VAL A 12 13.623 -6.141 2.496 1.00 0.00 H new ATOM 0 HG22 VAL A 12 12.651 -7.400 3.293 1.00 0.00 H new ATOM 0 HG23 VAL A 12 14.380 -7.235 3.678 1.00 0.00 H new ATOM 182 N LYS A 13 16.315 -9.916 2.909 1.00 0.00 N ATOM 183 CA LYS A 13 17.447 -10.054 3.818 1.00 0.00 C ATOM 184 C LYS A 13 18.446 -8.919 3.619 1.00 0.00 C ATOM 185 O LYS A 13 19.637 -9.073 3.891 1.00 0.00 O ATOM 186 CB LYS A 13 18.139 -11.402 3.601 1.00 0.00 C ATOM 187 CG LYS A 13 17.327 -12.589 4.090 1.00 0.00 C ATOM 188 CD LYS A 13 17.625 -12.906 5.546 1.00 0.00 C ATOM 189 CE LYS A 13 16.797 -12.042 6.485 1.00 0.00 C ATOM 190 NZ LYS A 13 16.666 -12.659 7.834 1.00 0.00 N ATOM 0 H LYS A 13 16.556 -9.996 1.921 1.00 0.00 H new ATOM 0 HA LYS A 13 17.070 -10.006 4.839 1.00 0.00 H new ATOM 0 HB2 LYS A 13 18.346 -11.527 2.538 1.00 0.00 H new ATOM 0 HB3 LYS A 13 19.100 -11.394 4.114 1.00 0.00 H new ATOM 0 HG2 LYS A 13 16.264 -12.377 3.973 1.00 0.00 H new ATOM 0 HG3 LYS A 13 17.548 -13.461 3.474 1.00 0.00 H new ATOM 0 HD2 LYS A 13 17.418 -13.958 5.740 1.00 0.00 H new ATOM 0 HD3 LYS A 13 18.685 -12.748 5.744 1.00 0.00 H new ATOM 0 HE2 LYS A 13 17.260 -11.060 6.578 1.00 0.00 H new ATOM 0 HE3 LYS A 13 15.806 -11.888 6.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 16.095 -12.040 8.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 16.201 -13.585 7.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 17.610 -12.783 8.252 1.00 0.00 H new ATOM 204 N LEU A 14 17.954 -7.781 3.144 1.00 0.00 N ATOM 205 CA LEU A 14 18.804 -6.618 2.910 1.00 0.00 C ATOM 206 C LEU A 14 18.813 -5.697 4.126 1.00 0.00 C ATOM 207 O LEU A 14 19.847 -5.132 4.481 1.00 0.00 O ATOM 208 CB LEU A 14 18.324 -5.850 1.677 1.00 0.00 C ATOM 209 CG LEU A 14 18.778 -6.401 0.325 1.00 0.00 C ATOM 210 CD1 LEU A 14 18.219 -7.797 0.102 1.00 0.00 C ATOM 211 CD2 LEU A 14 18.353 -5.468 -0.800 1.00 0.00 C ATOM 0 H LEU A 14 16.971 -7.638 2.913 1.00 0.00 H new ATOM 0 HA LEU A 14 19.821 -6.971 2.737 1.00 0.00 H new ATOM 0 HB2 LEU A 14 17.234 -5.826 1.690 1.00 0.00 H new ATOM 0 HB3 LEU A 14 18.666 -4.818 1.760 1.00 0.00 H new ATOM 0 HG LEU A 14 19.866 -6.464 0.327 1.00 0.00 H new ATOM 0 HD11 LEU A 14 18.553 -8.172 -0.865 1.00 0.00 H new ATOM 0 HD12 LEU A 14 18.573 -8.461 0.891 1.00 0.00 H new ATOM 0 HD13 LEU A 14 17.130 -7.760 0.120 1.00 0.00 H new ATOM 0 HD21 LEU A 14 18.684 -5.875 -1.755 1.00 0.00 H new ATOM 0 HD22 LEU A 14 17.267 -5.373 -0.803 1.00 0.00 H new ATOM 0 HD23 LEU A 14 18.803 -4.487 -0.648 1.00 0.00 H new ATOM 223 N ALA A 15 17.654 -5.552 4.760 1.00 0.00 N ATOM 224 CA ALA A 15 17.529 -4.702 5.938 1.00 0.00 C ATOM 225 C ALA A 15 18.516 -5.120 7.023 1.00 0.00 C ATOM 226 O ALA A 15 19.075 -4.277 7.723 1.00 0.00 O ATOM 227 CB ALA A 15 16.105 -4.747 6.472 1.00 0.00 C ATOM 0 H ALA A 15 16.788 -6.012 4.478 1.00 0.00 H new ATOM 0 HA ALA A 15 17.763 -3.679 5.644 1.00 0.00 H new ATOM 0 HB1 ALA A 15 16.026 -4.108 7.351 1.00 0.00 H new ATOM 0 HB2 ALA A 15 15.417 -4.394 5.704 1.00 0.00 H new ATOM 0 HB3 ALA A 15 15.851 -5.771 6.744 1.00 0.00 H new ATOM 233 N GLU A 16 18.725 -6.426 7.156 1.00 0.00 N ATOM 234 CA GLU A 16 19.644 -6.954 8.157 1.00 0.00 C ATOM 235 C GLU A 16 21.056 -6.417 7.937 1.00 0.00 C ATOM 236 O GLU A 16 21.775 -6.127 8.892 1.00 0.00 O ATOM 237 CB GLU A 16 19.656 -8.484 8.114 1.00 0.00 C ATOM 238 CG GLU A 16 18.353 -9.116 8.574 1.00 0.00 C ATOM 239 CD GLU A 16 18.304 -9.325 10.075 1.00 0.00 C ATOM 240 OE1 GLU A 16 17.887 -8.391 10.791 1.00 0.00 O ATOM 241 OE2 GLU A 16 18.683 -10.423 10.534 1.00 0.00 O ATOM 0 H GLU A 16 18.271 -7.137 6.583 1.00 0.00 H new ATOM 0 HA GLU A 16 19.299 -6.628 9.138 1.00 0.00 H new ATOM 0 HB2 GLU A 16 19.868 -8.809 7.095 1.00 0.00 H new ATOM 0 HB3 GLU A 16 20.469 -8.850 8.741 1.00 0.00 H new ATOM 0 HG2 GLU A 16 17.519 -8.482 8.272 1.00 0.00 H new ATOM 0 HG3 GLU A 16 18.222 -10.075 8.073 1.00 0.00 H new ATOM 248 N GLU A 17 21.443 -6.289 6.672 1.00 0.00 N ATOM 249 CA GLU A 17 22.768 -5.789 6.326 1.00 0.00 C ATOM 250 C GLU A 17 22.981 -4.384 6.883 1.00 0.00 C ATOM 251 O GLU A 17 24.113 -3.971 7.137 1.00 0.00 O ATOM 252 CB GLU A 17 22.956 -5.781 4.808 1.00 0.00 C ATOM 253 CG GLU A 17 24.409 -5.875 4.373 1.00 0.00 C ATOM 254 CD GLU A 17 24.992 -7.258 4.584 1.00 0.00 C ATOM 255 OE1 GLU A 17 24.588 -8.189 3.856 1.00 0.00 O ATOM 256 OE2 GLU A 17 25.853 -7.411 5.475 1.00 0.00 O ATOM 0 H GLU A 17 20.858 -6.525 5.870 1.00 0.00 H new ATOM 0 HA GLU A 17 23.507 -6.455 6.772 1.00 0.00 H new ATOM 0 HB2 GLU A 17 22.402 -6.615 4.378 1.00 0.00 H new ATOM 0 HB3 GLU A 17 22.522 -4.867 4.402 1.00 0.00 H new ATOM 0 HG2 GLU A 17 24.487 -5.609 3.319 1.00 0.00 H new ATOM 0 HG3 GLU A 17 24.999 -5.147 4.930 1.00 0.00 H new ATOM 263 N GLN A 18 21.886 -3.655 7.068 1.00 0.00 N ATOM 264 CA GLN A 18 21.953 -2.296 7.593 1.00 0.00 C ATOM 265 C GLN A 18 22.468 -2.291 9.028 1.00 0.00 C ATOM 266 O GLN A 18 23.112 -1.338 9.464 1.00 0.00 O ATOM 267 CB GLN A 18 20.575 -1.635 7.532 1.00 0.00 C ATOM 268 CG GLN A 18 20.592 -0.158 7.891 1.00 0.00 C ATOM 269 CD GLN A 18 20.399 0.084 9.376 1.00 0.00 C ATOM 270 OE1 GLN A 18 19.556 -0.547 10.015 1.00 0.00 O ATOM 271 NE2 GLN A 18 21.182 1.001 9.933 1.00 0.00 N ATOM 0 H GLN A 18 20.942 -3.982 6.862 1.00 0.00 H new ATOM 0 HA GLN A 18 22.649 -1.729 6.975 1.00 0.00 H new ATOM 0 HB2 GLN A 18 20.170 -1.751 6.527 1.00 0.00 H new ATOM 0 HB3 GLN A 18 19.900 -2.157 8.210 1.00 0.00 H new ATOM 0 HG2 GLN A 18 21.540 0.278 7.576 1.00 0.00 H new ATOM 0 HG3 GLN A 18 19.806 0.356 7.338 1.00 0.00 H new ATOM 0 HE21 GLN A 18 21.867 1.500 9.365 1.00 0.00 H new ATOM 0 HE22 GLN A 18 21.098 1.206 10.929 1.00 0.00 H new ATOM 280 N ALA A 19 22.180 -3.364 9.759 1.00 0.00 N ATOM 281 CA ALA A 19 22.616 -3.484 11.144 1.00 0.00 C ATOM 282 C ALA A 19 24.091 -3.864 11.225 1.00 0.00 C ATOM 283 O ALA A 19 24.880 -3.194 11.892 1.00 0.00 O ATOM 284 CB ALA A 19 21.765 -4.509 11.879 1.00 0.00 C ATOM 0 H ALA A 19 21.647 -4.162 9.414 1.00 0.00 H new ATOM 0 HA ALA A 19 22.491 -2.513 11.623 1.00 0.00 H new ATOM 0 HB1 ALA A 19 22.102 -4.588 12.912 1.00 0.00 H new ATOM 0 HB2 ALA A 19 20.721 -4.196 11.861 1.00 0.00 H new ATOM 0 HB3 ALA A 19 21.861 -5.479 11.391 1.00 0.00 H new ATOM 290 N VAL A 20 24.457 -4.943 10.541 1.00 0.00 N ATOM 291 CA VAL A 20 25.838 -5.412 10.535 1.00 0.00 C ATOM 292 C VAL A 20 26.770 -4.368 9.930 1.00 0.00 C ATOM 293 O VAL A 20 27.919 -4.228 10.350 1.00 0.00 O ATOM 294 CB VAL A 20 25.980 -6.729 9.748 1.00 0.00 C ATOM 295 CG1 VAL A 20 25.599 -6.523 8.289 1.00 0.00 C ATOM 296 CG2 VAL A 20 27.397 -7.269 9.866 1.00 0.00 C ATOM 0 H VAL A 20 23.817 -5.509 9.984 1.00 0.00 H new ATOM 0 HA VAL A 20 26.118 -5.586 11.574 1.00 0.00 H new ATOM 0 HB VAL A 20 25.298 -7.464 10.176 1.00 0.00 H new ATOM 0 HG11 VAL A 20 25.705 -7.464 7.749 1.00 0.00 H new ATOM 0 HG12 VAL A 20 24.565 -6.184 8.227 1.00 0.00 H new ATOM 0 HG13 VAL A 20 26.254 -5.773 7.844 1.00 0.00 H new ATOM 0 HG21 VAL A 20 27.480 -8.199 9.304 1.00 0.00 H new ATOM 0 HG22 VAL A 20 28.099 -6.539 9.464 1.00 0.00 H new ATOM 0 HG23 VAL A 20 27.629 -7.456 10.914 1.00 0.00 H new ATOM 306 N LYS A 21 26.268 -3.636 8.941 1.00 0.00 N ATOM 307 CA LYS A 21 27.054 -2.603 8.278 1.00 0.00 C ATOM 308 C LYS A 21 27.141 -1.348 9.142 1.00 0.00 C ATOM 309 O LYS A 21 28.119 -0.604 9.073 1.00 0.00 O ATOM 310 CB LYS A 21 26.439 -2.258 6.920 1.00 0.00 C ATOM 311 CG LYS A 21 27.289 -1.312 6.090 1.00 0.00 C ATOM 312 CD LYS A 21 28.377 -2.058 5.335 1.00 0.00 C ATOM 313 CE LYS A 21 27.828 -2.731 4.086 1.00 0.00 C ATOM 314 NZ LYS A 21 27.560 -1.750 2.999 1.00 0.00 N ATOM 0 H LYS A 21 25.319 -3.740 8.581 1.00 0.00 H new ATOM 0 HA LYS A 21 28.062 -2.989 8.126 1.00 0.00 H new ATOM 0 HB2 LYS A 21 26.280 -3.178 6.358 1.00 0.00 H new ATOM 0 HB3 LYS A 21 25.459 -1.808 7.078 1.00 0.00 H new ATOM 0 HG2 LYS A 21 26.655 -0.777 5.383 1.00 0.00 H new ATOM 0 HG3 LYS A 21 27.743 -0.564 6.740 1.00 0.00 H new ATOM 0 HD2 LYS A 21 29.170 -1.364 5.057 1.00 0.00 H new ATOM 0 HD3 LYS A 21 28.825 -2.808 5.987 1.00 0.00 H new ATOM 0 HE2 LYS A 21 28.539 -3.478 3.734 1.00 0.00 H new ATOM 0 HE3 LYS A 21 26.907 -3.259 4.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 27.367 -2.258 2.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 26.735 -1.169 3.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 28.390 -1.136 2.873 1.00 0.00 H new ATOM 328 N GLU A 22 26.113 -1.121 9.953 1.00 0.00 N ATOM 329 CA GLU A 22 26.076 0.044 10.830 1.00 0.00 C ATOM 330 C GLU A 22 26.974 -0.162 12.047 1.00 0.00 C ATOM 331 O GLU A 22 27.839 0.664 12.339 1.00 0.00 O ATOM 332 CB GLU A 22 24.641 0.323 11.283 1.00 0.00 C ATOM 333 CG GLU A 22 24.537 1.411 12.339 1.00 0.00 C ATOM 334 CD GLU A 22 25.394 2.620 12.018 1.00 0.00 C ATOM 335 OE1 GLU A 22 25.287 3.140 10.888 1.00 0.00 O ATOM 336 OE2 GLU A 22 26.172 3.046 12.897 1.00 0.00 O ATOM 0 H GLU A 22 25.296 -1.727 10.021 1.00 0.00 H new ATOM 0 HA GLU A 22 26.446 0.902 10.268 1.00 0.00 H new ATOM 0 HB2 GLU A 22 24.045 0.611 10.417 1.00 0.00 H new ATOM 0 HB3 GLU A 22 24.208 -0.596 11.677 1.00 0.00 H new ATOM 0 HG2 GLU A 22 23.497 1.723 12.433 1.00 0.00 H new ATOM 0 HG3 GLU A 22 24.836 1.004 13.305 1.00 0.00 H new ATOM 343 N ILE A 23 26.761 -1.268 12.751 1.00 0.00 N ATOM 344 CA ILE A 23 27.551 -1.583 13.935 1.00 0.00 C ATOM 345 C ILE A 23 29.041 -1.607 13.611 1.00 0.00 C ATOM 346 O ILE A 23 29.873 -1.261 14.449 1.00 0.00 O ATOM 347 CB ILE A 23 27.146 -2.942 14.537 1.00 0.00 C ATOM 348 CG1 ILE A 23 27.394 -4.065 13.529 1.00 0.00 C ATOM 349 CG2 ILE A 23 25.686 -2.918 14.964 1.00 0.00 C ATOM 350 CD1 ILE A 23 28.745 -4.729 13.684 1.00 0.00 C ATOM 0 H ILE A 23 26.048 -1.961 12.522 1.00 0.00 H new ATOM 0 HA ILE A 23 27.353 -0.798 14.665 1.00 0.00 H new ATOM 0 HB ILE A 23 27.759 -3.130 15.419 1.00 0.00 H new ATOM 0 HG12 ILE A 23 26.614 -4.818 13.637 1.00 0.00 H new ATOM 0 HG13 ILE A 23 27.310 -3.662 12.520 1.00 0.00 H new ATOM 0 HG21 ILE A 23 25.415 -3.885 15.387 1.00 0.00 H new ATOM 0 HG22 ILE A 23 25.539 -2.140 15.713 1.00 0.00 H new ATOM 0 HG23 ILE A 23 25.057 -2.712 14.098 1.00 0.00 H new ATOM 0 HD11 ILE A 23 28.852 -5.515 12.937 1.00 0.00 H new ATOM 0 HD12 ILE A 23 29.533 -3.988 13.546 1.00 0.00 H new ATOM 0 HD13 ILE A 23 28.825 -5.163 14.681 1.00 0.00 H new ATOM 362 N GLU A 24 29.369 -2.017 12.390 1.00 0.00 N ATOM 363 CA GLU A 24 30.760 -2.085 11.956 1.00 0.00 C ATOM 364 C GLU A 24 31.359 -0.687 11.831 1.00 0.00 C ATOM 365 O GLU A 24 32.350 -0.366 12.487 1.00 0.00 O ATOM 366 CB GLU A 24 30.863 -2.818 10.616 1.00 0.00 C ATOM 367 CG GLU A 24 32.236 -3.415 10.354 1.00 0.00 C ATOM 368 CD GLU A 24 32.407 -4.784 10.984 1.00 0.00 C ATOM 369 OE1 GLU A 24 31.384 -5.396 11.356 1.00 0.00 O ATOM 370 OE2 GLU A 24 33.562 -5.242 11.105 1.00 0.00 O ATOM 0 H GLU A 24 28.692 -2.307 11.684 1.00 0.00 H new ATOM 0 HA GLU A 24 31.323 -2.637 12.708 1.00 0.00 H new ATOM 0 HB2 GLU A 24 30.119 -3.614 10.588 1.00 0.00 H new ATOM 0 HB3 GLU A 24 30.618 -2.124 9.812 1.00 0.00 H new ATOM 0 HG2 GLU A 24 32.395 -3.492 9.278 1.00 0.00 H new ATOM 0 HG3 GLU A 24 33.001 -2.742 10.742 1.00 0.00 H new ATOM 377 N GLU A 25 30.752 0.138 10.984 1.00 0.00 N ATOM 378 CA GLU A 25 31.227 1.500 10.772 1.00 0.00 C ATOM 379 C GLU A 25 31.382 2.235 12.101 1.00 0.00 C ATOM 380 O GLU A 25 32.229 3.117 12.239 1.00 0.00 O ATOM 381 CB GLU A 25 30.263 2.265 9.864 1.00 0.00 C ATOM 382 CG GLU A 25 30.711 3.684 9.557 1.00 0.00 C ATOM 383 CD GLU A 25 29.722 4.432 8.685 1.00 0.00 C ATOM 384 OE1 GLU A 25 28.583 4.661 9.142 1.00 0.00 O ATOM 385 OE2 GLU A 25 30.088 4.789 7.545 1.00 0.00 O ATOM 0 H GLU A 25 29.931 -0.113 10.434 1.00 0.00 H new ATOM 0 HA GLU A 25 32.203 1.446 10.290 1.00 0.00 H new ATOM 0 HB2 GLU A 25 30.149 1.719 8.928 1.00 0.00 H new ATOM 0 HB3 GLU A 25 29.281 2.297 10.336 1.00 0.00 H new ATOM 0 HG2 GLU A 25 30.849 4.228 10.492 1.00 0.00 H new ATOM 0 HG3 GLU A 25 31.680 3.655 9.059 1.00 0.00 H new ATOM 392 N ALA A 26 30.557 1.864 13.075 1.00 0.00 N ATOM 393 CA ALA A 26 30.603 2.486 14.392 1.00 0.00 C ATOM 394 C ALA A 26 31.966 2.286 15.047 1.00 0.00 C ATOM 395 O ALA A 26 32.567 3.233 15.556 1.00 0.00 O ATOM 396 CB ALA A 26 29.502 1.925 15.280 1.00 0.00 C ATOM 0 H ALA A 26 29.849 1.136 12.976 1.00 0.00 H new ATOM 0 HA ALA A 26 30.443 3.557 14.266 1.00 0.00 H new ATOM 0 HB1 ALA A 26 29.549 2.399 16.261 1.00 0.00 H new ATOM 0 HB2 ALA A 26 28.531 2.125 14.826 1.00 0.00 H new ATOM 0 HB3 ALA A 26 29.636 0.849 15.390 1.00 0.00 H new ATOM 402 N LYS A 27 32.449 1.049 15.031 1.00 0.00 N ATOM 403 CA LYS A 27 33.741 0.724 15.622 1.00 0.00 C ATOM 404 C LYS A 27 34.882 1.141 14.700 1.00 0.00 C ATOM 405 O LYS A 27 35.994 1.409 15.154 1.00 0.00 O ATOM 406 CB LYS A 27 33.830 -0.776 15.913 1.00 0.00 C ATOM 407 CG LYS A 27 33.776 -1.642 14.665 1.00 0.00 C ATOM 408 CD LYS A 27 34.277 -3.049 14.942 1.00 0.00 C ATOM 409 CE LYS A 27 35.785 -3.077 15.136 1.00 0.00 C ATOM 410 NZ LYS A 27 36.303 -4.467 15.264 1.00 0.00 N ATOM 0 H LYS A 27 31.964 0.254 14.615 1.00 0.00 H new ATOM 0 HA LYS A 27 33.832 1.276 16.558 1.00 0.00 H new ATOM 0 HB2 LYS A 27 34.758 -0.980 16.447 1.00 0.00 H new ATOM 0 HB3 LYS A 27 33.013 -1.058 16.577 1.00 0.00 H new ATOM 0 HG2 LYS A 27 32.752 -1.686 14.295 1.00 0.00 H new ATOM 0 HG3 LYS A 27 34.380 -1.188 13.879 1.00 0.00 H new ATOM 0 HD2 LYS A 27 33.787 -3.442 15.833 1.00 0.00 H new ATOM 0 HD3 LYS A 27 34.004 -3.703 14.114 1.00 0.00 H new ATOM 0 HE2 LYS A 27 36.269 -2.586 14.292 1.00 0.00 H new ATOM 0 HE3 LYS A 27 36.047 -2.508 16.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 37.334 -4.442 15.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 35.861 -4.928 16.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 36.076 -5.003 14.402 1.00 0.00 H new ATOM 424 N ASN A 28 34.598 1.197 13.402 1.00 0.00 N ATOM 425 CA ASN A 28 35.601 1.583 12.416 1.00 0.00 C ATOM 426 C ASN A 28 35.951 3.062 12.548 1.00 0.00 C ATOM 427 O ASN A 28 37.116 3.422 12.722 1.00 0.00 O ATOM 428 CB ASN A 28 35.095 1.292 11.002 1.00 0.00 C ATOM 429 CG ASN A 28 34.715 -0.164 10.813 1.00 0.00 C ATOM 430 OD1 ASN A 28 33.667 -0.476 10.247 1.00 0.00 O ATOM 431 ND2 ASN A 28 35.569 -1.064 11.286 1.00 0.00 N ATOM 0 H ASN A 28 33.682 0.980 13.009 1.00 0.00 H new ATOM 0 HA ASN A 28 36.501 0.996 12.600 1.00 0.00 H new ATOM 0 HB2 ASN A 28 34.230 1.921 10.792 1.00 0.00 H new ATOM 0 HB3 ASN A 28 35.867 1.560 10.280 1.00 0.00 H new ATOM 0 HD21 ASN A 28 35.368 -2.059 11.187 1.00 0.00 H new ATOM 0 HD22 ASN A 28 36.426 -0.760 11.748 1.00 0.00 H new ATOM 438 N ARG A 29 34.936 3.915 12.464 1.00 0.00 N ATOM 439 CA ARG A 29 35.136 5.355 12.574 1.00 0.00 C ATOM 440 C ARG A 29 35.877 5.705 13.861 1.00 0.00 C ATOM 441 O ARG A 29 36.633 6.675 13.910 1.00 0.00 O ATOM 442 CB ARG A 29 33.791 6.084 12.533 1.00 0.00 C ATOM 443 CG ARG A 29 32.985 5.946 13.813 1.00 0.00 C ATOM 444 CD ARG A 29 33.219 7.122 14.748 1.00 0.00 C ATOM 445 NE ARG A 29 32.261 8.201 14.521 1.00 0.00 N ATOM 446 CZ ARG A 29 32.405 9.427 15.010 1.00 0.00 C ATOM 447 NH1 ARG A 29 33.464 9.729 15.750 1.00 0.00 N ATOM 448 NH2 ARG A 29 31.491 10.355 14.759 1.00 0.00 N ATOM 0 H ARG A 29 33.966 3.634 12.320 1.00 0.00 H new ATOM 0 HA ARG A 29 35.742 5.677 11.727 1.00 0.00 H new ATOM 0 HB2 ARG A 29 33.966 7.142 12.336 1.00 0.00 H new ATOM 0 HB3 ARG A 29 33.203 5.698 11.700 1.00 0.00 H new ATOM 0 HG2 ARG A 29 31.924 5.878 13.571 1.00 0.00 H new ATOM 0 HG3 ARG A 29 33.257 5.019 14.317 1.00 0.00 H new ATOM 0 HD2 ARG A 29 33.146 6.784 15.782 1.00 0.00 H new ATOM 0 HD3 ARG A 29 34.231 7.501 14.608 1.00 0.00 H new ATOM 0 HE ARG A 29 31.436 8.002 13.956 1.00 0.00 H new ATOM 0 HH11 ARG A 29 34.170 9.019 15.944 1.00 0.00 H new ATOM 0 HH12 ARG A 29 33.572 10.672 16.125 1.00 0.00 H new ATOM 0 HH21 ARG A 29 30.676 10.127 14.190 1.00 0.00 H new ATOM 0 HH22 ARG A 29 31.603 11.296 15.135 1.00 0.00 H new ATOM 462 N ALA A 30 35.653 4.909 14.901 1.00 0.00 N ATOM 463 CA ALA A 30 36.301 5.133 16.188 1.00 0.00 C ATOM 464 C ALA A 30 37.771 4.732 16.140 1.00 0.00 C ATOM 465 O ALA A 30 38.615 5.360 16.778 1.00 0.00 O ATOM 466 CB ALA A 30 35.577 4.364 17.284 1.00 0.00 C ATOM 0 H ALA A 30 35.028 4.103 14.878 1.00 0.00 H new ATOM 0 HA ALA A 30 36.250 6.198 16.412 1.00 0.00 H new ATOM 0 HB1 ALA A 30 36.071 4.540 18.239 1.00 0.00 H new ATOM 0 HB2 ALA A 30 34.542 4.702 17.343 1.00 0.00 H new ATOM 0 HB3 ALA A 30 35.598 3.298 17.056 1.00 0.00 H new ATOM 472 N GLU A 31 38.069 3.682 15.381 1.00 0.00 N ATOM 473 CA GLU A 31 39.439 3.198 15.252 1.00 0.00 C ATOM 474 C GLU A 31 40.321 4.236 14.566 1.00 0.00 C ATOM 475 O GLU A 31 41.534 4.268 14.772 1.00 0.00 O ATOM 476 CB GLU A 31 39.467 1.887 14.464 1.00 0.00 C ATOM 477 CG GLU A 31 40.809 1.176 14.513 1.00 0.00 C ATOM 478 CD GLU A 31 40.677 -0.330 14.394 1.00 0.00 C ATOM 479 OE1 GLU A 31 39.622 -0.797 13.917 1.00 0.00 O ATOM 480 OE2 GLU A 31 41.629 -1.041 14.779 1.00 0.00 O ATOM 0 H GLU A 31 37.381 3.151 14.847 1.00 0.00 H new ATOM 0 HA GLU A 31 39.831 3.020 16.254 1.00 0.00 H new ATOM 0 HB2 GLU A 31 38.698 1.221 14.856 1.00 0.00 H new ATOM 0 HB3 GLU A 31 39.212 2.092 13.424 1.00 0.00 H new ATOM 0 HG2 GLU A 31 41.442 1.546 13.706 1.00 0.00 H new ATOM 0 HG3 GLU A 31 41.311 1.420 15.449 1.00 0.00 H new ATOM 487 N GLN A 32 39.702 5.084 13.750 1.00 0.00 N ATOM 488 CA GLN A 32 40.432 6.122 13.032 1.00 0.00 C ATOM 489 C GLN A 32 40.984 7.166 13.998 1.00 0.00 C ATOM 490 O GLN A 32 41.977 7.833 13.704 1.00 0.00 O ATOM 491 CB GLN A 32 39.522 6.795 12.002 1.00 0.00 C ATOM 492 CG GLN A 32 40.278 7.431 10.847 1.00 0.00 C ATOM 493 CD GLN A 32 39.354 7.971 9.773 1.00 0.00 C ATOM 494 OE1 GLN A 32 39.271 7.420 8.675 1.00 0.00 O ATOM 495 NE2 GLN A 32 38.655 9.056 10.084 1.00 0.00 N ATOM 0 H GLN A 32 38.698 5.072 13.570 1.00 0.00 H new ATOM 0 HA GLN A 32 41.269 5.652 12.516 1.00 0.00 H new ATOM 0 HB2 GLN A 32 38.826 6.056 11.606 1.00 0.00 H new ATOM 0 HB3 GLN A 32 38.926 7.560 12.500 1.00 0.00 H new ATOM 0 HG2 GLN A 32 40.900 8.241 11.227 1.00 0.00 H new ATOM 0 HG3 GLN A 32 40.949 6.693 10.407 1.00 0.00 H new ATOM 0 HE21 GLN A 32 38.755 9.480 11.006 1.00 0.00 H new ATOM 0 HE22 GLN A 32 38.018 9.466 9.401 1.00 0.00 H new ATOM 504 N ILE A 33 40.335 7.301 15.149 1.00 0.00 N ATOM 505 CA ILE A 33 40.763 8.263 16.158 1.00 0.00 C ATOM 506 C ILE A 33 41.851 7.677 17.050 1.00 0.00 C ATOM 507 O ILE A 33 42.867 8.320 17.314 1.00 0.00 O ATOM 508 CB ILE A 33 39.583 8.718 17.037 1.00 0.00 C ATOM 509 CG1 ILE A 33 38.409 9.163 16.164 1.00 0.00 C ATOM 510 CG2 ILE A 33 40.017 9.843 17.965 1.00 0.00 C ATOM 511 CD1 ILE A 33 38.727 10.353 15.285 1.00 0.00 C ATOM 0 H ILE A 33 39.511 6.757 15.407 1.00 0.00 H new ATOM 0 HA ILE A 33 41.161 9.125 15.623 1.00 0.00 H new ATOM 0 HB ILE A 33 39.258 7.875 17.647 1.00 0.00 H new ATOM 0 HG12 ILE A 33 38.098 8.329 15.534 1.00 0.00 H new ATOM 0 HG13 ILE A 33 37.563 9.411 16.805 1.00 0.00 H new ATOM 0 HG21 ILE A 33 39.172 10.154 18.580 1.00 0.00 H new ATOM 0 HG22 ILE A 33 40.825 9.493 18.608 1.00 0.00 H new ATOM 0 HG23 ILE A 33 40.366 10.689 17.373 1.00 0.00 H new ATOM 0 HD11 ILE A 33 37.849 10.613 14.694 1.00 0.00 H new ATOM 0 HD12 ILE A 33 39.009 11.201 15.909 1.00 0.00 H new ATOM 0 HD13 ILE A 33 39.552 10.103 14.618 1.00 0.00 H new ATOM 523 N LYS A 34 41.634 6.449 17.511 1.00 0.00 N ATOM 524 CA LYS A 34 42.597 5.773 18.371 1.00 0.00 C ATOM 525 C LYS A 34 43.831 5.352 17.580 1.00 0.00 C ATOM 526 O LYS A 34 44.918 5.205 18.139 1.00 0.00 O ATOM 527 CB LYS A 34 41.954 4.547 19.025 1.00 0.00 C ATOM 528 CG LYS A 34 40.573 4.816 19.597 1.00 0.00 C ATOM 529 CD LYS A 34 40.621 5.857 20.703 1.00 0.00 C ATOM 530 CE LYS A 34 41.235 5.292 21.974 1.00 0.00 C ATOM 531 NZ LYS A 34 41.857 6.356 22.810 1.00 0.00 N ATOM 0 H LYS A 34 40.799 5.902 17.303 1.00 0.00 H new ATOM 0 HA LYS A 34 42.907 6.472 19.148 1.00 0.00 H new ATOM 0 HB2 LYS A 34 41.883 3.748 18.287 1.00 0.00 H new ATOM 0 HB3 LYS A 34 42.605 4.188 19.822 1.00 0.00 H new ATOM 0 HG2 LYS A 34 39.909 5.158 18.803 1.00 0.00 H new ATOM 0 HG3 LYS A 34 40.153 3.889 19.987 1.00 0.00 H new ATOM 0 HD2 LYS A 34 41.201 6.718 20.369 1.00 0.00 H new ATOM 0 HD3 LYS A 34 39.613 6.214 20.912 1.00 0.00 H new ATOM 0 HE2 LYS A 34 40.466 4.779 22.552 1.00 0.00 H new ATOM 0 HE3 LYS A 34 41.988 4.548 21.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 42.264 5.930 23.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 42.608 6.829 22.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 41.134 7.053 23.080 1.00 0.00 H new ATOM 545 N ALA A 35 43.656 5.160 16.277 1.00 0.00 N ATOM 546 CA ALA A 35 44.757 4.760 15.409 1.00 0.00 C ATOM 547 C ALA A 35 45.933 5.723 15.534 1.00 0.00 C ATOM 548 O ALA A 35 47.091 5.309 15.502 1.00 0.00 O ATOM 549 CB ALA A 35 44.288 4.681 13.964 1.00 0.00 C ATOM 0 H ALA A 35 42.762 5.275 15.799 1.00 0.00 H new ATOM 0 HA ALA A 35 45.095 3.773 15.724 1.00 0.00 H new ATOM 0 HB1 ALA A 35 45.120 4.381 13.327 1.00 0.00 H new ATOM 0 HB2 ALA A 35 43.486 3.948 13.881 1.00 0.00 H new ATOM 0 HB3 ALA A 35 43.922 5.657 13.647 1.00 0.00 H new ATOM 555 N GLU A 36 45.627 7.008 15.676 1.00 0.00 N ATOM 556 CA GLU A 36 46.659 8.030 15.804 1.00 0.00 C ATOM 557 C GLU A 36 47.645 7.671 16.913 1.00 0.00 C ATOM 558 O GLU A 36 48.859 7.751 16.729 1.00 0.00 O ATOM 559 CB GLU A 36 46.027 9.393 16.090 1.00 0.00 C ATOM 560 CG GLU A 36 46.517 10.497 15.167 1.00 0.00 C ATOM 561 CD GLU A 36 46.176 11.882 15.682 1.00 0.00 C ATOM 562 OE1 GLU A 36 46.894 12.375 16.576 1.00 0.00 O ATOM 563 OE2 GLU A 36 45.191 12.472 15.191 1.00 0.00 O ATOM 0 H GLU A 36 44.673 7.367 15.705 1.00 0.00 H new ATOM 0 HA GLU A 36 47.202 8.081 14.860 1.00 0.00 H new ATOM 0 HB2 GLU A 36 44.944 9.308 15.998 1.00 0.00 H new ATOM 0 HB3 GLU A 36 46.239 9.673 17.122 1.00 0.00 H new ATOM 0 HG2 GLU A 36 47.597 10.413 15.048 1.00 0.00 H new ATOM 0 HG3 GLU A 36 46.076 10.362 14.179 1.00 0.00 H new ATOM 570 N ALA A 37 47.112 7.275 18.064 1.00 0.00 N ATOM 571 CA ALA A 37 47.943 6.903 19.202 1.00 0.00 C ATOM 572 C ALA A 37 48.954 5.828 18.816 1.00 0.00 C ATOM 573 O ALA A 37 50.025 5.727 19.414 1.00 0.00 O ATOM 574 CB ALA A 37 47.074 6.423 20.355 1.00 0.00 C ATOM 0 H ALA A 37 46.109 7.204 18.233 1.00 0.00 H new ATOM 0 HA ALA A 37 48.496 7.787 19.521 1.00 0.00 H new ATOM 0 HB1 ALA A 37 47.708 6.148 21.198 1.00 0.00 H new ATOM 0 HB2 ALA A 37 46.395 7.221 20.656 1.00 0.00 H new ATOM 0 HB3 ALA A 37 46.496 5.555 20.038 1.00 0.00 H new ATOM 580 N ILE A 38 48.605 5.028 17.814 1.00 0.00 N ATOM 581 CA ILE A 38 49.483 3.961 17.348 1.00 0.00 C ATOM 582 C ILE A 38 50.323 4.420 16.162 1.00 0.00 C ATOM 583 O ILE A 38 51.386 3.863 15.889 1.00 0.00 O ATOM 584 CB ILE A 38 48.682 2.710 16.943 1.00 0.00 C ATOM 585 CG1 ILE A 38 47.882 2.181 18.135 1.00 0.00 C ATOM 586 CG2 ILE A 38 49.615 1.635 16.406 1.00 0.00 C ATOM 587 CD1 ILE A 38 46.386 2.336 17.975 1.00 0.00 C ATOM 0 H ILE A 38 47.721 5.098 17.310 1.00 0.00 H new ATOM 0 HA ILE A 38 50.141 3.707 18.179 1.00 0.00 H new ATOM 0 HB ILE A 38 47.983 2.985 16.154 1.00 0.00 H new ATOM 0 HG12 ILE A 38 48.116 1.126 18.280 1.00 0.00 H new ATOM 0 HG13 ILE A 38 48.199 2.705 19.037 1.00 0.00 H new ATOM 0 HG21 ILE A 38 49.034 0.757 16.124 1.00 0.00 H new ATOM 0 HG22 ILE A 38 50.144 2.016 15.533 1.00 0.00 H new ATOM 0 HG23 ILE A 38 50.336 1.361 17.176 1.00 0.00 H new ATOM 0 HD11 ILE A 38 45.883 1.940 18.857 1.00 0.00 H new ATOM 0 HD12 ILE A 38 46.140 3.392 17.860 1.00 0.00 H new ATOM 0 HD13 ILE A 38 46.056 1.788 17.092 1.00 0.00 H new ATOM 599 N GLU A 39 49.840 5.440 15.460 1.00 0.00 N ATOM 600 CA GLU A 39 50.548 5.974 14.302 1.00 0.00 C ATOM 601 C GLU A 39 51.951 6.434 14.687 1.00 0.00 C ATOM 602 O GLU A 39 52.830 6.558 13.835 1.00 0.00 O ATOM 603 CB GLU A 39 49.767 7.140 13.692 1.00 0.00 C ATOM 604 CG GLU A 39 49.782 7.153 12.172 1.00 0.00 C ATOM 605 CD GLU A 39 49.661 8.552 11.600 1.00 0.00 C ATOM 606 OE1 GLU A 39 50.491 9.414 11.957 1.00 0.00 O ATOM 607 OE2 GLU A 39 48.734 8.785 10.796 1.00 0.00 O ATOM 0 H GLU A 39 48.962 5.913 15.673 1.00 0.00 H new ATOM 0 HA GLU A 39 50.635 5.178 13.563 1.00 0.00 H new ATOM 0 HB2 GLU A 39 48.734 7.094 14.037 1.00 0.00 H new ATOM 0 HB3 GLU A 39 50.184 8.078 14.059 1.00 0.00 H new ATOM 0 HG2 GLU A 39 50.707 6.698 11.818 1.00 0.00 H new ATOM 0 HG3 GLU A 39 48.962 6.540 11.799 1.00 0.00 H new ATOM 614 N GLU A 40 52.152 6.686 15.977 1.00 0.00 N ATOM 615 CA GLU A 40 53.447 7.133 16.475 1.00 0.00 C ATOM 616 C GLU A 40 54.434 5.971 16.547 1.00 0.00 C ATOM 617 O GLU A 40 55.609 6.120 16.214 1.00 0.00 O ATOM 618 CB GLU A 40 53.294 7.773 17.857 1.00 0.00 C ATOM 619 CG GLU A 40 52.688 6.843 18.894 1.00 0.00 C ATOM 620 CD GLU A 40 53.738 6.123 19.717 1.00 0.00 C ATOM 621 OE1 GLU A 40 54.749 6.761 20.077 1.00 0.00 O ATOM 622 OE2 GLU A 40 53.549 4.922 20.001 1.00 0.00 O ATOM 0 H GLU A 40 51.435 6.588 16.695 1.00 0.00 H new ATOM 0 HA GLU A 40 53.838 7.876 15.780 1.00 0.00 H new ATOM 0 HB2 GLU A 40 54.272 8.104 18.205 1.00 0.00 H new ATOM 0 HB3 GLU A 40 52.670 8.662 17.769 1.00 0.00 H new ATOM 0 HG2 GLU A 40 52.042 7.417 19.558 1.00 0.00 H new ATOM 0 HG3 GLU A 40 52.058 6.108 18.393 1.00 0.00 H new ATOM 629 N ALA A 41 53.946 4.815 16.983 1.00 0.00 N ATOM 630 CA ALA A 41 54.783 3.627 17.098 1.00 0.00 C ATOM 631 C ALA A 41 55.501 3.333 15.785 1.00 0.00 C ATOM 632 O ALA A 41 56.621 2.822 15.779 1.00 0.00 O ATOM 633 CB ALA A 41 53.945 2.430 17.522 1.00 0.00 C ATOM 0 H ALA A 41 52.975 4.676 17.263 1.00 0.00 H new ATOM 0 HA ALA A 41 55.538 3.817 17.861 1.00 0.00 H new ATOM 0 HB1 ALA A 41 54.583 1.550 17.604 1.00 0.00 H new ATOM 0 HB2 ALA A 41 53.482 2.634 18.488 1.00 0.00 H new ATOM 0 HB3 ALA A 41 53.169 2.248 16.779 1.00 0.00 H new ATOM 639 N LYS A 42 54.850 3.659 14.674 1.00 0.00 N ATOM 640 CA LYS A 42 55.426 3.431 13.354 1.00 0.00 C ATOM 641 C LYS A 42 56.541 4.432 13.066 1.00 0.00 C ATOM 642 O LYS A 42 57.564 4.084 12.476 1.00 0.00 O ATOM 643 CB LYS A 42 54.343 3.535 12.277 1.00 0.00 C ATOM 644 CG LYS A 42 53.202 2.550 12.466 1.00 0.00 C ATOM 645 CD LYS A 42 53.635 1.128 12.154 1.00 0.00 C ATOM 646 CE LYS A 42 52.458 0.165 12.192 1.00 0.00 C ATOM 647 NZ LYS A 42 52.151 -0.281 13.580 1.00 0.00 N ATOM 0 H LYS A 42 53.922 4.082 14.661 1.00 0.00 H new ATOM 0 HA LYS A 42 55.850 2.427 13.339 1.00 0.00 H new ATOM 0 HB2 LYS A 42 53.941 4.548 12.274 1.00 0.00 H new ATOM 0 HB3 LYS A 42 54.797 3.370 11.300 1.00 0.00 H new ATOM 0 HG2 LYS A 42 52.840 2.604 13.493 1.00 0.00 H new ATOM 0 HG3 LYS A 42 52.370 2.828 11.820 1.00 0.00 H new ATOM 0 HD2 LYS A 42 54.101 1.096 11.169 1.00 0.00 H new ATOM 0 HD3 LYS A 42 54.390 0.810 12.874 1.00 0.00 H new ATOM 0 HE2 LYS A 42 51.580 0.648 11.763 1.00 0.00 H new ATOM 0 HE3 LYS A 42 52.679 -0.704 11.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 51.343 -0.936 13.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 52.980 -0.764 13.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 51.915 0.545 14.166 1.00 0.00 H new ATOM 661 N LYS A 43 56.337 5.675 13.489 1.00 0.00 N ATOM 662 CA LYS A 43 57.325 6.726 13.280 1.00 0.00 C ATOM 663 C LYS A 43 58.689 6.306 13.820 1.00 0.00 C ATOM 664 O LYS A 43 59.684 6.313 13.095 1.00 0.00 O ATOM 665 CB LYS A 43 56.874 8.021 13.958 1.00 0.00 C ATOM 666 CG LYS A 43 57.630 9.251 13.485 1.00 0.00 C ATOM 667 CD LYS A 43 56.948 9.900 12.292 1.00 0.00 C ATOM 668 CE LYS A 43 57.272 11.384 12.204 1.00 0.00 C ATOM 669 NZ LYS A 43 56.491 12.182 13.189 1.00 0.00 N ATOM 0 H LYS A 43 55.496 5.979 13.979 1.00 0.00 H new ATOM 0 HA LYS A 43 57.415 6.897 12.207 1.00 0.00 H new ATOM 0 HB2 LYS A 43 55.810 8.166 13.774 1.00 0.00 H new ATOM 0 HB3 LYS A 43 57.000 7.920 15.036 1.00 0.00 H new ATOM 0 HG2 LYS A 43 57.702 9.971 14.300 1.00 0.00 H new ATOM 0 HG3 LYS A 43 58.649 8.972 13.216 1.00 0.00 H new ATOM 0 HD2 LYS A 43 57.265 9.402 11.375 1.00 0.00 H new ATOM 0 HD3 LYS A 43 55.869 9.766 12.371 1.00 0.00 H new ATOM 0 HE2 LYS A 43 58.337 11.534 12.378 1.00 0.00 H new ATOM 0 HE3 LYS A 43 57.060 11.743 11.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 56.702 13.192 13.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 55.475 12.020 13.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 56.750 11.892 14.154 1.00 0.00 H new ATOM 683 N LEU A 44 58.727 5.939 15.096 1.00 0.00 N ATOM 684 CA LEU A 44 59.968 5.513 15.733 1.00 0.00 C ATOM 685 C LEU A 44 59.689 4.830 17.068 1.00 0.00 C ATOM 686 O LEU A 44 58.860 5.293 17.852 1.00 0.00 O ATOM 687 CB LEU A 44 60.893 6.714 15.946 1.00 0.00 C ATOM 688 CG LEU A 44 62.348 6.388 16.286 1.00 0.00 C ATOM 689 CD1 LEU A 44 63.251 7.564 15.945 1.00 0.00 C ATOM 690 CD2 LEU A 44 62.482 6.018 17.755 1.00 0.00 C ATOM 0 H LEU A 44 57.913 5.928 15.710 1.00 0.00 H new ATOM 0 HA LEU A 44 60.458 4.796 15.074 1.00 0.00 H new ATOM 0 HB2 LEU A 44 60.880 7.323 15.042 1.00 0.00 H new ATOM 0 HB3 LEU A 44 60.482 7.326 16.748 1.00 0.00 H new ATOM 0 HG LEU A 44 62.659 5.532 15.687 1.00 0.00 H new ATOM 0 HD11 LEU A 44 64.283 7.315 16.193 1.00 0.00 H new ATOM 0 HD12 LEU A 44 63.177 7.783 14.880 1.00 0.00 H new ATOM 0 HD13 LEU A 44 62.941 8.438 16.517 1.00 0.00 H new ATOM 0 HD21 LEU A 44 63.524 5.789 17.979 1.00 0.00 H new ATOM 0 HD22 LEU A 44 62.153 6.854 18.372 1.00 0.00 H new ATOM 0 HD23 LEU A 44 61.865 5.145 17.968 1.00 0.00 H new ATOM 702 N ILE A 45 60.387 3.727 17.319 1.00 0.00 N ATOM 703 CA ILE A 45 60.216 2.982 18.560 1.00 0.00 C ATOM 704 C ILE A 45 61.125 3.525 19.657 1.00 0.00 C ATOM 705 O ILE A 45 62.317 3.222 19.696 1.00 0.00 O ATOM 706 CB ILE A 45 60.508 1.483 18.362 1.00 0.00 C ATOM 707 CG1 ILE A 45 59.652 0.920 17.225 1.00 0.00 C ATOM 708 CG2 ILE A 45 60.255 0.718 19.652 1.00 0.00 C ATOM 709 CD1 ILE A 45 58.166 0.991 17.497 1.00 0.00 C ATOM 0 H ILE A 45 61.076 3.330 16.680 1.00 0.00 H new ATOM 0 HA ILE A 45 59.175 3.104 18.860 1.00 0.00 H new ATOM 0 HB ILE A 45 61.558 1.365 18.094 1.00 0.00 H new ATOM 0 HG12 ILE A 45 59.872 1.468 16.309 1.00 0.00 H new ATOM 0 HG13 ILE A 45 59.932 -0.119 17.050 1.00 0.00 H new ATOM 0 HG21 ILE A 45 60.466 -0.340 19.495 1.00 0.00 H new ATOM 0 HG22 ILE A 45 60.904 1.105 20.438 1.00 0.00 H new ATOM 0 HG23 ILE A 45 59.213 0.840 19.949 1.00 0.00 H new ATOM 0 HD11 ILE A 45 57.621 0.575 16.650 1.00 0.00 H new ATOM 0 HD12 ILE A 45 57.933 0.419 18.395 1.00 0.00 H new ATOM 0 HD13 ILE A 45 57.872 2.030 17.643 1.00 0.00 H new ATOM 721 N ALA A 46 60.553 4.327 20.549 1.00 0.00 N ATOM 722 CA ALA A 46 61.311 4.910 21.650 1.00 0.00 C ATOM 723 C ALA A 46 61.717 3.843 22.661 1.00 0.00 C ATOM 724 O ALA A 46 61.159 2.745 22.678 1.00 0.00 O ATOM 725 CB ALA A 46 60.499 6.003 22.329 1.00 0.00 C ATOM 0 H ALA A 46 59.567 4.588 20.531 1.00 0.00 H new ATOM 0 HA ALA A 46 62.220 5.350 21.241 1.00 0.00 H new ATOM 0 HB1 ALA A 46 61.077 6.429 23.149 1.00 0.00 H new ATOM 0 HB2 ALA A 46 60.264 6.784 21.606 1.00 0.00 H new ATOM 0 HB3 ALA A 46 59.574 5.580 22.719 1.00 0.00 H new ATOM 731 N CYS A 47 62.691 4.173 23.502 1.00 0.00 N ATOM 732 CA CYS A 47 63.173 3.242 24.516 1.00 0.00 C ATOM 733 C CYS A 47 63.029 3.837 25.913 1.00 0.00 C ATOM 734 O CYS A 47 63.297 5.018 26.126 1.00 0.00 O ATOM 735 CB CYS A 47 64.636 2.880 24.252 1.00 0.00 C ATOM 736 SG CYS A 47 65.719 4.308 24.018 1.00 0.00 S ATOM 0 H CYS A 47 63.162 5.078 23.502 1.00 0.00 H new ATOM 0 HA CYS A 47 62.566 2.338 24.461 1.00 0.00 H new ATOM 0 HB2 CYS A 47 65.009 2.288 25.088 1.00 0.00 H new ATOM 0 HB3 CYS A 47 64.689 2.249 23.365 1.00 0.00 H new ATOM 0 HG CYS A 47 66.935 3.900 23.803 1.00 0.00 H new TER 742 CYS A 47