USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=6 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+ 158:sc= 0.114 (180deg=0.0266) USER MOD Single : A 4 SER OG : rot 180:sc= 0 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= 0.484 K(o=0.48,f=-0.18) USER MOD Single : A 21 LYS NZ :NH3+ -157:sc= -0.0817 (180deg=-0.466) USER MOD Single : A 27 LYS NZ :NH3+ -148:sc= -0.118 (180deg=-1.08) USER MOD Single : A 28 ASN : amide:sc= -0.253 X(o=-0.25,f=0) 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+ 154:sc= -0.128 (180deg=-0.669) USER MOD Single : A 47 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 20.071 -15.806 -14.435 1.00 0.00 N ATOM 2 CA MET A 1 19.689 -17.012 -13.711 1.00 0.00 C ATOM 3 C MET A 1 20.196 -16.967 -12.273 1.00 0.00 C ATOM 4 O MET A 1 21.399 -16.874 -12.032 1.00 0.00 O ATOM 5 CB MET A 1 20.236 -18.253 -14.419 1.00 0.00 C ATOM 6 CG MET A 1 19.312 -18.793 -15.499 1.00 0.00 C ATOM 7 SD MET A 1 19.565 -17.990 -17.093 1.00 0.00 S ATOM 8 CE MET A 1 17.938 -17.300 -17.386 1.00 0.00 C ATOM 0 H1 MET A 1 20.060 -15.997 -15.457 1.00 0.00 H new ATOM 0 H2 MET A 1 19.398 -15.043 -14.218 1.00 0.00 H new ATOM 0 H3 MET A 1 21.028 -15.517 -14.147 1.00 0.00 H new ATOM 0 HA MET A 1 18.600 -17.064 -13.692 1.00 0.00 H new ATOM 0 HB2 MET A 1 21.201 -18.011 -14.865 1.00 0.00 H new ATOM 0 HB3 MET A 1 20.413 -19.034 -13.680 1.00 0.00 H new ATOM 0 HG2 MET A 1 19.473 -19.866 -15.607 1.00 0.00 H new ATOM 0 HG3 MET A 1 18.276 -18.656 -15.188 1.00 0.00 H new ATOM 0 HE1 MET A 1 17.934 -16.770 -18.338 1.00 0.00 H new ATOM 0 HE2 MET A 1 17.202 -18.103 -17.415 1.00 0.00 H new ATOM 0 HE3 MET A 1 17.687 -16.606 -16.584 1.00 0.00 H new ATOM 18 N GLY A 2 19.271 -17.034 -11.320 1.00 0.00 N ATOM 19 CA GLY A 2 19.645 -17.000 -9.919 1.00 0.00 C ATOM 20 C GLY A 2 18.929 -18.056 -9.101 1.00 0.00 C ATOM 21 O GLY A 2 17.747 -18.322 -9.316 1.00 0.00 O ATOM 0 H GLY A 2 18.269 -17.111 -11.494 1.00 0.00 H new ATOM 0 HA2 GLY A 2 20.722 -17.145 -9.830 1.00 0.00 H new ATOM 0 HA3 GLY A 2 19.421 -16.015 -9.510 1.00 0.00 H new ATOM 25 N VAL A 3 19.647 -18.661 -8.160 1.00 0.00 N ATOM 26 CA VAL A 3 19.073 -19.695 -7.307 1.00 0.00 C ATOM 27 C VAL A 3 18.655 -19.124 -5.957 1.00 0.00 C ATOM 28 O VAL A 3 17.599 -19.468 -5.426 1.00 0.00 O ATOM 29 CB VAL A 3 20.067 -20.850 -7.079 1.00 0.00 C ATOM 30 CG1 VAL A 3 19.415 -21.964 -6.273 1.00 0.00 C ATOM 31 CG2 VAL A 3 20.586 -21.376 -8.408 1.00 0.00 C ATOM 0 H VAL A 3 20.627 -18.453 -7.969 1.00 0.00 H new ATOM 0 HA VAL A 3 18.193 -20.079 -7.823 1.00 0.00 H new ATOM 0 HB VAL A 3 20.915 -20.470 -6.509 1.00 0.00 H new ATOM 0 HG11 VAL A 3 20.132 -22.771 -6.122 1.00 0.00 H new ATOM 0 HG12 VAL A 3 19.097 -21.575 -5.306 1.00 0.00 H new ATOM 0 HG13 VAL A 3 18.548 -22.345 -6.813 1.00 0.00 H new ATOM 0 HG21 VAL A 3 21.287 -22.191 -8.228 1.00 0.00 H new ATOM 0 HG22 VAL A 3 19.751 -21.741 -9.006 1.00 0.00 H new ATOM 0 HG23 VAL A 3 21.093 -20.574 -8.944 1.00 0.00 H new ATOM 41 N SER A 4 19.491 -18.249 -5.406 1.00 0.00 N ATOM 42 CA SER A 4 19.210 -17.632 -4.115 1.00 0.00 C ATOM 43 C SER A 4 18.543 -16.272 -4.297 1.00 0.00 C ATOM 44 O SER A 4 19.155 -15.231 -4.060 1.00 0.00 O ATOM 45 CB SER A 4 20.501 -17.476 -3.309 1.00 0.00 C ATOM 46 OG SER A 4 20.916 -18.718 -2.767 1.00 0.00 O ATOM 0 H SER A 4 20.368 -17.952 -5.834 1.00 0.00 H new ATOM 0 HA SER A 4 18.526 -18.283 -3.570 1.00 0.00 H new ATOM 0 HB2 SER A 4 21.287 -17.074 -3.949 1.00 0.00 H new ATOM 0 HB3 SER A 4 20.346 -16.758 -2.504 1.00 0.00 H new ATOM 0 HG SER A 4 21.744 -18.592 -2.258 1.00 0.00 H new ATOM 52 N VAL A 5 17.282 -16.290 -4.719 1.00 0.00 N ATOM 53 CA VAL A 5 16.530 -15.059 -4.932 1.00 0.00 C ATOM 54 C VAL A 5 15.314 -14.993 -4.015 1.00 0.00 C ATOM 55 O VAL A 5 14.306 -14.370 -4.348 1.00 0.00 O ATOM 56 CB VAL A 5 16.064 -14.932 -6.395 1.00 0.00 C ATOM 57 CG1 VAL A 5 17.236 -14.588 -7.301 1.00 0.00 C ATOM 58 CG2 VAL A 5 15.386 -16.216 -6.851 1.00 0.00 C ATOM 0 H VAL A 5 16.760 -17.143 -4.920 1.00 0.00 H new ATOM 0 HA VAL A 5 17.202 -14.233 -4.700 1.00 0.00 H new ATOM 0 HB VAL A 5 15.337 -14.122 -6.458 1.00 0.00 H new ATOM 0 HG11 VAL A 5 16.887 -14.502 -8.330 1.00 0.00 H new ATOM 0 HG12 VAL A 5 17.673 -13.641 -6.986 1.00 0.00 H new ATOM 0 HG13 VAL A 5 17.988 -15.374 -7.237 1.00 0.00 H new ATOM 0 HG21 VAL A 5 15.063 -16.109 -7.887 1.00 0.00 H new ATOM 0 HG22 VAL A 5 16.089 -17.046 -6.774 1.00 0.00 H new ATOM 0 HG23 VAL A 5 14.520 -16.414 -6.220 1.00 0.00 H new ATOM 68 N MET A 6 15.416 -15.639 -2.858 1.00 0.00 N ATOM 69 CA MET A 6 14.324 -15.652 -1.892 1.00 0.00 C ATOM 70 C MET A 6 13.960 -14.234 -1.464 1.00 0.00 C ATOM 71 O MET A 6 12.809 -13.954 -1.128 1.00 0.00 O ATOM 72 CB MET A 6 14.709 -16.483 -0.666 1.00 0.00 C ATOM 73 CG MET A 6 13.558 -16.711 0.300 1.00 0.00 C ATOM 74 SD MET A 6 13.885 -18.043 1.470 1.00 0.00 S ATOM 75 CE MET A 6 14.274 -17.108 2.947 1.00 0.00 C ATOM 0 H MET A 6 16.243 -16.160 -2.567 1.00 0.00 H new ATOM 0 HA MET A 6 13.455 -16.103 -2.370 1.00 0.00 H new ATOM 0 HB2 MET A 6 15.091 -17.449 -0.997 1.00 0.00 H new ATOM 0 HB3 MET A 6 15.521 -15.983 -0.139 1.00 0.00 H new ATOM 0 HG2 MET A 6 13.362 -15.790 0.849 1.00 0.00 H new ATOM 0 HG3 MET A 6 12.655 -16.943 -0.265 1.00 0.00 H new ATOM 0 HE1 MET A 6 14.500 -17.794 3.763 1.00 0.00 H new ATOM 0 HE2 MET A 6 15.139 -16.472 2.758 1.00 0.00 H new ATOM 0 HE3 MET A 6 13.420 -16.488 3.220 1.00 0.00 H new ATOM 85 N GLU A 7 14.947 -13.344 -1.479 1.00 0.00 N ATOM 86 CA GLU A 7 14.729 -11.955 -1.092 1.00 0.00 C ATOM 87 C GLU A 7 14.359 -11.104 -2.303 1.00 0.00 C ATOM 88 O GLU A 7 13.661 -10.098 -2.179 1.00 0.00 O ATOM 89 CB GLU A 7 15.980 -11.387 -0.419 1.00 0.00 C ATOM 90 CG GLU A 7 15.893 -9.898 -0.130 1.00 0.00 C ATOM 91 CD GLU A 7 17.003 -9.415 0.784 1.00 0.00 C ATOM 92 OE1 GLU A 7 17.783 -10.262 1.267 1.00 0.00 O ATOM 93 OE2 GLU A 7 17.091 -8.192 1.016 1.00 0.00 O ATOM 0 H GLU A 7 15.905 -13.560 -1.755 1.00 0.00 H new ATOM 0 HA GLU A 7 13.901 -11.928 -0.384 1.00 0.00 H new ATOM 0 HB2 GLU A 7 16.153 -11.920 0.516 1.00 0.00 H new ATOM 0 HB3 GLU A 7 16.843 -11.575 -1.058 1.00 0.00 H new ATOM 0 HG2 GLU A 7 15.935 -9.346 -1.069 1.00 0.00 H new ATOM 0 HG3 GLU A 7 14.929 -9.676 0.327 1.00 0.00 H new ATOM 100 N ALA A 8 14.833 -11.515 -3.475 1.00 0.00 N ATOM 101 CA ALA A 8 14.551 -10.792 -4.709 1.00 0.00 C ATOM 102 C ALA A 8 13.077 -10.896 -5.082 1.00 0.00 C ATOM 103 O ALA A 8 12.445 -9.901 -5.438 1.00 0.00 O ATOM 104 CB ALA A 8 15.422 -11.319 -5.840 1.00 0.00 C ATOM 0 H ALA A 8 15.414 -12.345 -3.596 1.00 0.00 H new ATOM 0 HA ALA A 8 14.784 -9.740 -4.545 1.00 0.00 H new ATOM 0 HB1 ALA A 8 15.201 -10.770 -6.755 1.00 0.00 H new ATOM 0 HB2 ALA A 8 16.473 -11.186 -5.582 1.00 0.00 H new ATOM 0 HB3 ALA A 8 15.217 -12.378 -5.994 1.00 0.00 H new ATOM 110 N ILE A 9 12.534 -12.107 -4.999 1.00 0.00 N ATOM 111 CA ILE A 9 11.134 -12.340 -5.328 1.00 0.00 C ATOM 112 C ILE A 9 10.226 -11.968 -4.161 1.00 0.00 C ATOM 113 O ILE A 9 9.117 -11.469 -4.356 1.00 0.00 O ATOM 114 CB ILE A 9 10.882 -13.810 -5.712 1.00 0.00 C ATOM 115 CG1 ILE A 9 11.884 -14.260 -6.777 1.00 0.00 C ATOM 116 CG2 ILE A 9 9.456 -13.992 -6.207 1.00 0.00 C ATOM 117 CD1 ILE A 9 11.727 -15.710 -7.180 1.00 0.00 C ATOM 0 H ILE A 9 13.043 -12.941 -4.707 1.00 0.00 H new ATOM 0 HA ILE A 9 10.901 -11.705 -6.183 1.00 0.00 H new ATOM 0 HB ILE A 9 11.019 -14.430 -4.826 1.00 0.00 H new ATOM 0 HG12 ILE A 9 11.770 -13.631 -7.660 1.00 0.00 H new ATOM 0 HG13 ILE A 9 12.895 -14.103 -6.402 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.294 -15.036 -6.474 1.00 0.00 H new ATOM 0 HG22 ILE A 9 8.758 -13.707 -5.420 1.00 0.00 H new ATOM 0 HG23 ILE A 9 9.292 -13.364 -7.082 1.00 0.00 H new ATOM 0 HD11 ILE A 9 12.470 -15.959 -7.938 1.00 0.00 H new ATOM 0 HD12 ILE A 9 11.870 -16.348 -6.308 1.00 0.00 H new ATOM 0 HD13 ILE A 9 10.728 -15.869 -7.585 1.00 0.00 H new ATOM 129 N LYS A 10 10.703 -12.213 -2.946 1.00 0.00 N ATOM 130 CA LYS A 10 9.937 -11.902 -1.745 1.00 0.00 C ATOM 131 C LYS A 10 10.672 -10.883 -0.879 1.00 0.00 C ATOM 132 O LYS A 10 11.687 -11.199 -0.260 1.00 0.00 O ATOM 133 CB LYS A 10 9.674 -13.176 -0.939 1.00 0.00 C ATOM 134 CG LYS A 10 8.666 -12.989 0.182 1.00 0.00 C ATOM 135 CD LYS A 10 8.649 -14.183 1.122 1.00 0.00 C ATOM 136 CE LYS A 10 9.761 -14.093 2.156 1.00 0.00 C ATOM 137 NZ LYS A 10 9.741 -15.250 3.094 1.00 0.00 N ATOM 0 H LYS A 10 11.618 -12.627 -2.767 1.00 0.00 H new ATOM 0 HA LYS A 10 8.985 -11.471 -2.053 1.00 0.00 H new ATOM 0 HB2 LYS A 10 9.316 -13.955 -1.612 1.00 0.00 H new ATOM 0 HB3 LYS A 10 10.614 -13.529 -0.516 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.908 -12.086 0.743 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.672 -12.844 -0.242 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.684 -14.236 1.627 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.759 -15.102 0.547 1.00 0.00 H new ATOM 0 HE2 LYS A 10 10.725 -14.053 1.650 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.658 -13.166 2.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.514 -15.152 3.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.831 -15.274 3.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.865 -16.133 2.559 1.00 0.00 H new ATOM 151 N GLU A 11 10.152 -9.660 -0.842 1.00 0.00 N ATOM 152 CA GLU A 11 10.759 -8.596 -0.051 1.00 0.00 C ATOM 153 C GLU A 11 10.553 -8.841 1.441 1.00 0.00 C ATOM 154 O GLU A 11 9.523 -8.470 2.005 1.00 0.00 O ATOM 155 CB GLU A 11 10.170 -7.240 -0.443 1.00 0.00 C ATOM 156 CG GLU A 11 10.854 -6.602 -1.641 1.00 0.00 C ATOM 157 CD GLU A 11 10.356 -7.157 -2.961 1.00 0.00 C ATOM 158 OE1 GLU A 11 9.302 -7.827 -2.962 1.00 0.00 O ATOM 159 OE2 GLU A 11 11.019 -6.921 -3.992 1.00 0.00 O ATOM 0 H GLU A 11 9.312 -9.382 -1.350 1.00 0.00 H new ATOM 0 HA GLU A 11 11.830 -8.592 -0.256 1.00 0.00 H new ATOM 0 HB2 GLU A 11 9.110 -7.364 -0.664 1.00 0.00 H new ATOM 0 HB3 GLU A 11 10.241 -6.563 0.408 1.00 0.00 H new ATOM 0 HG2 GLU A 11 10.688 -5.525 -1.618 1.00 0.00 H new ATOM 0 HG3 GLU A 11 11.930 -6.760 -1.567 1.00 0.00 H new ATOM 166 N VAL A 12 11.539 -9.469 2.073 1.00 0.00 N ATOM 167 CA VAL A 12 11.466 -9.763 3.500 1.00 0.00 C ATOM 168 C VAL A 12 11.439 -8.482 4.325 1.00 0.00 C ATOM 169 O VAL A 12 11.615 -7.385 3.795 1.00 0.00 O ATOM 170 CB VAL A 12 12.656 -10.629 3.955 1.00 0.00 C ATOM 171 CG1 VAL A 12 12.633 -11.979 3.255 1.00 0.00 C ATOM 172 CG2 VAL A 12 13.970 -9.907 3.695 1.00 0.00 C ATOM 0 H VAL A 12 12.397 -9.784 1.620 1.00 0.00 H new ATOM 0 HA VAL A 12 10.540 -10.315 3.663 1.00 0.00 H new ATOM 0 HB VAL A 12 12.568 -10.801 5.028 1.00 0.00 H new ATOM 0 HG11 VAL A 12 13.481 -12.577 3.589 1.00 0.00 H new ATOM 0 HG12 VAL A 12 11.706 -12.498 3.496 1.00 0.00 H new ATOM 0 HG13 VAL A 12 12.696 -11.831 2.177 1.00 0.00 H new ATOM 0 HG21 VAL A 12 14.800 -10.533 4.022 1.00 0.00 H new ATOM 0 HG22 VAL A 12 14.068 -9.703 2.629 1.00 0.00 H new ATOM 0 HG23 VAL A 12 13.984 -8.967 4.247 1.00 0.00 H new ATOM 182 N LYS A 13 11.218 -8.628 5.627 1.00 0.00 N ATOM 183 CA LYS A 13 11.169 -7.483 6.528 1.00 0.00 C ATOM 184 C LYS A 13 12.257 -7.581 7.592 1.00 0.00 C ATOM 185 O LYS A 13 12.102 -7.070 8.702 1.00 0.00 O ATOM 186 CB LYS A 13 9.795 -7.391 7.195 1.00 0.00 C ATOM 187 CG LYS A 13 8.727 -6.777 6.307 1.00 0.00 C ATOM 188 CD LYS A 13 7.330 -7.076 6.826 1.00 0.00 C ATOM 189 CE LYS A 13 6.312 -7.113 5.696 1.00 0.00 C ATOM 190 NZ LYS A 13 5.839 -5.749 5.331 1.00 0.00 N ATOM 0 H LYS A 13 11.070 -9.529 6.082 1.00 0.00 H new ATOM 0 HA LYS A 13 11.341 -6.582 5.940 1.00 0.00 H new ATOM 0 HB2 LYS A 13 9.477 -8.390 7.493 1.00 0.00 H new ATOM 0 HB3 LYS A 13 9.882 -6.799 8.106 1.00 0.00 H new ATOM 0 HG2 LYS A 13 8.873 -5.698 6.254 1.00 0.00 H new ATOM 0 HG3 LYS A 13 8.830 -7.163 5.293 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.331 -8.033 7.347 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.041 -6.317 7.553 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.757 -7.589 4.822 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.461 -7.725 5.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.147 -5.817 4.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.392 -5.304 6.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.647 -5.172 5.022 1.00 0.00 H new ATOM 204 N LEU A 14 13.358 -8.240 7.247 1.00 0.00 N ATOM 205 CA LEU A 14 14.474 -8.404 8.173 1.00 0.00 C ATOM 206 C LEU A 14 15.383 -7.180 8.152 1.00 0.00 C ATOM 207 O LEU A 14 15.488 -6.455 9.141 1.00 0.00 O ATOM 208 CB LEU A 14 15.277 -9.656 7.817 1.00 0.00 C ATOM 209 CG LEU A 14 14.729 -10.979 8.353 1.00 0.00 C ATOM 210 CD1 LEU A 14 13.616 -11.498 7.457 1.00 0.00 C ATOM 211 CD2 LEU A 14 15.843 -12.009 8.473 1.00 0.00 C ATOM 0 H LEU A 14 13.502 -8.669 6.333 1.00 0.00 H new ATOM 0 HA LEU A 14 14.067 -8.514 9.178 1.00 0.00 H new ATOM 0 HB2 LEU A 14 15.341 -9.726 6.731 1.00 0.00 H new ATOM 0 HB3 LEU A 14 16.294 -9.529 8.189 1.00 0.00 H new ATOM 0 HG LEU A 14 14.316 -10.803 9.346 1.00 0.00 H new ATOM 0 HD11 LEU A 14 13.238 -12.440 7.854 1.00 0.00 H new ATOM 0 HD12 LEU A 14 12.807 -10.769 7.422 1.00 0.00 H new ATOM 0 HD13 LEU A 14 14.004 -11.658 6.451 1.00 0.00 H new ATOM 0 HD21 LEU A 14 15.434 -12.944 8.856 1.00 0.00 H new ATOM 0 HD22 LEU A 14 16.286 -12.181 7.492 1.00 0.00 H new ATOM 0 HD23 LEU A 14 16.607 -11.640 9.157 1.00 0.00 H new ATOM 223 N ALA A 15 16.038 -6.955 7.017 1.00 0.00 N ATOM 224 CA ALA A 15 16.935 -5.816 6.866 1.00 0.00 C ATOM 225 C ALA A 15 18.097 -5.897 7.851 1.00 0.00 C ATOM 226 O ALA A 15 18.682 -4.880 8.219 1.00 0.00 O ATOM 227 CB ALA A 15 16.172 -4.514 7.054 1.00 0.00 C ATOM 0 H ALA A 15 15.964 -7.546 6.189 1.00 0.00 H new ATOM 0 HA ALA A 15 17.346 -5.841 5.857 1.00 0.00 H new ATOM 0 HB1 ALA A 15 16.855 -3.672 6.938 1.00 0.00 H new ATOM 0 HB2 ALA A 15 15.381 -4.445 6.307 1.00 0.00 H new ATOM 0 HB3 ALA A 15 15.733 -4.490 8.051 1.00 0.00 H new ATOM 233 N GLU A 16 18.423 -7.114 8.275 1.00 0.00 N ATOM 234 CA GLU A 16 19.514 -7.327 9.219 1.00 0.00 C ATOM 235 C GLU A 16 20.865 -7.072 8.556 1.00 0.00 C ATOM 236 O GLU A 16 21.830 -6.693 9.218 1.00 0.00 O ATOM 237 CB GLU A 16 19.467 -8.752 9.775 1.00 0.00 C ATOM 238 CG GLU A 16 19.400 -9.823 8.699 1.00 0.00 C ATOM 239 CD GLU A 16 19.836 -11.184 9.203 1.00 0.00 C ATOM 240 OE1 GLU A 16 20.991 -11.307 9.660 1.00 0.00 O ATOM 241 OE2 GLU A 16 19.020 -12.128 9.141 1.00 0.00 O ATOM 0 H GLU A 16 17.948 -7.967 7.980 1.00 0.00 H new ATOM 0 HA GLU A 16 19.393 -6.621 10.040 1.00 0.00 H new ATOM 0 HB2 GLU A 16 20.350 -8.922 10.391 1.00 0.00 H new ATOM 0 HB3 GLU A 16 18.600 -8.850 10.428 1.00 0.00 H new ATOM 0 HG2 GLU A 16 18.380 -9.889 8.321 1.00 0.00 H new ATOM 0 HG3 GLU A 16 20.032 -9.531 7.861 1.00 0.00 H new ATOM 248 N GLU A 17 20.923 -7.283 7.245 1.00 0.00 N ATOM 249 CA GLU A 17 22.155 -7.078 6.493 1.00 0.00 C ATOM 250 C GLU A 17 22.557 -5.606 6.498 1.00 0.00 C ATOM 251 O GLU A 17 23.731 -5.273 6.660 1.00 0.00 O ATOM 252 CB GLU A 17 21.987 -7.567 5.052 1.00 0.00 C ATOM 253 CG GLU A 17 23.271 -7.521 4.241 1.00 0.00 C ATOM 254 CD GLU A 17 23.545 -6.147 3.660 1.00 0.00 C ATOM 255 OE1 GLU A 17 22.589 -5.504 3.178 1.00 0.00 O ATOM 256 OE2 GLU A 17 24.717 -5.715 3.687 1.00 0.00 O ATOM 0 H GLU A 17 20.132 -7.596 6.682 1.00 0.00 H new ATOM 0 HA GLU A 17 22.945 -7.654 6.975 1.00 0.00 H new ATOM 0 HB2 GLU A 17 21.612 -8.590 5.066 1.00 0.00 H new ATOM 0 HB3 GLU A 17 21.232 -6.958 4.556 1.00 0.00 H new ATOM 0 HG2 GLU A 17 24.107 -7.817 4.874 1.00 0.00 H new ATOM 0 HG3 GLU A 17 23.211 -8.248 3.431 1.00 0.00 H new ATOM 263 N GLN A 18 21.574 -4.729 6.319 1.00 0.00 N ATOM 264 CA GLN A 18 21.825 -3.293 6.302 1.00 0.00 C ATOM 265 C GLN A 18 22.360 -2.818 7.649 1.00 0.00 C ATOM 266 O GLN A 18 23.109 -1.844 7.721 1.00 0.00 O ATOM 267 CB GLN A 18 20.544 -2.534 5.952 1.00 0.00 C ATOM 268 CG GLN A 18 20.754 -1.040 5.764 1.00 0.00 C ATOM 269 CD GLN A 18 21.833 -0.727 4.747 1.00 0.00 C ATOM 270 OE1 GLN A 18 21.554 -0.554 3.561 1.00 0.00 O ATOM 271 NE2 GLN A 18 23.077 -0.650 5.208 1.00 0.00 N ATOM 0 H GLN A 18 20.597 -4.988 6.184 1.00 0.00 H new ATOM 0 HA GLN A 18 22.578 -3.090 5.541 1.00 0.00 H new ATOM 0 HB2 GLN A 18 20.123 -2.951 5.037 1.00 0.00 H new ATOM 0 HB3 GLN A 18 19.810 -2.693 6.742 1.00 0.00 H new ATOM 0 HG2 GLN A 18 19.817 -0.582 5.447 1.00 0.00 H new ATOM 0 HG3 GLN A 18 21.020 -0.591 6.721 1.00 0.00 H new ATOM 0 HE21 GLN A 18 23.264 -0.800 6.199 1.00 0.00 H new ATOM 0 HE22 GLN A 18 23.845 -0.440 4.570 1.00 0.00 H new ATOM 280 N ALA A 19 21.971 -3.512 8.713 1.00 0.00 N ATOM 281 CA ALA A 19 22.413 -3.162 10.057 1.00 0.00 C ATOM 282 C ALA A 19 23.896 -3.465 10.243 1.00 0.00 C ATOM 283 O ALA A 19 24.569 -2.840 11.063 1.00 0.00 O ATOM 284 CB ALA A 19 21.585 -3.906 11.095 1.00 0.00 C ATOM 0 H ALA A 19 21.350 -4.320 8.670 1.00 0.00 H new ATOM 0 HA ALA A 19 22.268 -2.090 10.194 1.00 0.00 H new ATOM 0 HB1 ALA A 19 21.926 -3.635 12.094 1.00 0.00 H new ATOM 0 HB2 ALA A 19 20.535 -3.636 10.984 1.00 0.00 H new ATOM 0 HB3 ALA A 19 21.701 -4.980 10.951 1.00 0.00 H new ATOM 290 N VAL A 20 24.399 -4.428 9.478 1.00 0.00 N ATOM 291 CA VAL A 20 25.803 -4.813 9.558 1.00 0.00 C ATOM 292 C VAL A 20 26.715 -3.643 9.209 1.00 0.00 C ATOM 293 O VAL A 20 27.802 -3.499 9.770 1.00 0.00 O ATOM 294 CB VAL A 20 26.116 -5.993 8.619 1.00 0.00 C ATOM 295 CG1 VAL A 20 27.589 -6.364 8.700 1.00 0.00 C ATOM 296 CG2 VAL A 20 25.237 -7.188 8.954 1.00 0.00 C ATOM 0 H VAL A 20 23.855 -4.956 8.796 1.00 0.00 H new ATOM 0 HA VAL A 20 25.989 -5.119 10.588 1.00 0.00 H new ATOM 0 HB VAL A 20 25.899 -5.688 7.595 1.00 0.00 H new ATOM 0 HG11 VAL A 20 27.791 -7.200 8.030 1.00 0.00 H new ATOM 0 HG12 VAL A 20 28.196 -5.508 8.406 1.00 0.00 H new ATOM 0 HG13 VAL A 20 27.836 -6.651 9.722 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.472 -8.012 8.281 1.00 0.00 H new ATOM 0 HG22 VAL A 20 25.420 -7.497 9.983 1.00 0.00 H new ATOM 0 HG23 VAL A 20 24.189 -6.912 8.838 1.00 0.00 H new ATOM 306 N LYS A 21 26.266 -2.808 8.278 1.00 0.00 N ATOM 307 CA LYS A 21 27.040 -1.648 7.853 1.00 0.00 C ATOM 308 C LYS A 21 26.960 -0.531 8.889 1.00 0.00 C ATOM 309 O LYS A 21 27.887 0.267 9.027 1.00 0.00 O ATOM 310 CB LYS A 21 26.536 -1.140 6.501 1.00 0.00 C ATOM 311 CG LYS A 21 27.561 -1.256 5.386 1.00 0.00 C ATOM 312 CD LYS A 21 28.213 0.083 5.086 1.00 0.00 C ATOM 313 CE LYS A 21 27.316 0.958 4.222 1.00 0.00 C ATOM 314 NZ LYS A 21 27.113 0.375 2.867 1.00 0.00 N ATOM 0 H LYS A 21 25.369 -2.913 7.803 1.00 0.00 H new ATOM 0 HA LYS A 21 28.081 -1.954 7.754 1.00 0.00 H new ATOM 0 HB2 LYS A 21 25.643 -1.700 6.222 1.00 0.00 H new ATOM 0 HB3 LYS A 21 26.239 -0.096 6.603 1.00 0.00 H new ATOM 0 HG2 LYS A 21 28.326 -1.979 5.668 1.00 0.00 H new ATOM 0 HG3 LYS A 21 27.079 -1.637 4.486 1.00 0.00 H new ATOM 0 HD2 LYS A 21 28.435 0.598 6.020 1.00 0.00 H new ATOM 0 HD3 LYS A 21 29.163 -0.079 4.578 1.00 0.00 H new ATOM 0 HE2 LYS A 21 26.350 1.084 4.712 1.00 0.00 H new ATOM 0 HE3 LYS A 21 27.758 1.950 4.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 26.850 1.129 2.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 27.994 -0.077 2.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 26.354 -0.335 2.905 1.00 0.00 H new ATOM 328 N GLU A 22 25.848 -0.483 9.616 1.00 0.00 N ATOM 329 CA GLU A 22 25.649 0.536 10.640 1.00 0.00 C ATOM 330 C GLU A 22 26.416 0.186 11.912 1.00 0.00 C ATOM 331 O GLU A 22 27.144 1.015 12.459 1.00 0.00 O ATOM 332 CB GLU A 22 24.160 0.690 10.956 1.00 0.00 C ATOM 333 CG GLU A 22 23.364 1.336 9.834 1.00 0.00 C ATOM 334 CD GLU A 22 22.081 1.978 10.324 1.00 0.00 C ATOM 335 OE1 GLU A 22 22.162 2.996 11.042 1.00 0.00 O ATOM 336 OE2 GLU A 22 20.994 1.461 9.989 1.00 0.00 O ATOM 0 H GLU A 22 25.072 -1.137 9.515 1.00 0.00 H new ATOM 0 HA GLU A 22 26.031 1.481 10.254 1.00 0.00 H new ATOM 0 HB2 GLU A 22 23.739 -0.292 11.170 1.00 0.00 H new ATOM 0 HB3 GLU A 22 24.049 1.288 11.860 1.00 0.00 H new ATOM 0 HG2 GLU A 22 23.980 2.091 9.345 1.00 0.00 H new ATOM 0 HG3 GLU A 22 23.125 0.583 9.083 1.00 0.00 H new ATOM 343 N ILE A 23 26.247 -1.047 12.378 1.00 0.00 N ATOM 344 CA ILE A 23 26.923 -1.508 13.584 1.00 0.00 C ATOM 345 C ILE A 23 28.438 -1.467 13.415 1.00 0.00 C ATOM 346 O ILE A 23 29.171 -1.205 14.367 1.00 0.00 O ATOM 347 CB ILE A 23 26.497 -2.940 13.956 1.00 0.00 C ATOM 348 CG1 ILE A 23 26.870 -3.914 12.836 1.00 0.00 C ATOM 349 CG2 ILE A 23 25.002 -2.993 14.235 1.00 0.00 C ATOM 350 CD1 ILE A 23 28.202 -4.598 13.050 1.00 0.00 C ATOM 0 H ILE A 23 25.647 -1.745 11.938 1.00 0.00 H new ATOM 0 HA ILE A 23 26.631 -0.831 14.387 1.00 0.00 H new ATOM 0 HB ILE A 23 27.026 -3.237 14.861 1.00 0.00 H new ATOM 0 HG12 ILE A 23 26.091 -4.672 12.750 1.00 0.00 H new ATOM 0 HG13 ILE A 23 26.896 -3.374 11.889 1.00 0.00 H new ATOM 0 HG21 ILE A 23 24.717 -4.012 14.496 1.00 0.00 H new ATOM 0 HG22 ILE A 23 24.762 -2.325 15.063 1.00 0.00 H new ATOM 0 HG23 ILE A 23 24.455 -2.680 13.346 1.00 0.00 H new ATOM 0 HD11 ILE A 23 28.402 -5.274 12.218 1.00 0.00 H new ATOM 0 HD12 ILE A 23 28.991 -3.848 13.106 1.00 0.00 H new ATOM 0 HD13 ILE A 23 28.174 -5.166 13.980 1.00 0.00 H new ATOM 362 N GLU A 24 28.898 -1.727 12.195 1.00 0.00 N ATOM 363 CA GLU A 24 30.327 -1.720 11.901 1.00 0.00 C ATOM 364 C GLU A 24 30.833 -0.294 11.698 1.00 0.00 C ATOM 365 O GLU A 24 31.977 0.020 12.022 1.00 0.00 O ATOM 366 CB GLU A 24 30.618 -2.558 10.655 1.00 0.00 C ATOM 367 CG GLU A 24 30.189 -1.891 9.359 1.00 0.00 C ATOM 368 CD GLU A 24 30.405 -2.777 8.147 1.00 0.00 C ATOM 369 OE1 GLU A 24 30.646 -3.988 8.334 1.00 0.00 O ATOM 370 OE2 GLU A 24 30.332 -2.260 7.013 1.00 0.00 O ATOM 0 H GLU A 24 28.303 -1.945 11.395 1.00 0.00 H new ATOM 0 HA GLU A 24 30.850 -2.155 12.753 1.00 0.00 H new ATOM 0 HB2 GLU A 24 31.687 -2.767 10.610 1.00 0.00 H new ATOM 0 HB3 GLU A 24 30.109 -3.518 10.746 1.00 0.00 H new ATOM 0 HG2 GLU A 24 29.135 -1.622 9.425 1.00 0.00 H new ATOM 0 HG3 GLU A 24 30.747 -0.963 9.230 1.00 0.00 H new ATOM 377 N GLU A 25 29.971 0.563 11.160 1.00 0.00 N ATOM 378 CA GLU A 25 30.331 1.954 10.913 1.00 0.00 C ATOM 379 C GLU A 25 30.817 2.626 12.194 1.00 0.00 C ATOM 380 O GLU A 25 31.748 3.431 12.170 1.00 0.00 O ATOM 381 CB GLU A 25 29.135 2.720 10.344 1.00 0.00 C ATOM 382 CG GLU A 25 29.368 4.218 10.234 1.00 0.00 C ATOM 383 CD GLU A 25 30.682 4.555 9.558 1.00 0.00 C ATOM 384 OE1 GLU A 25 30.935 4.024 8.456 1.00 0.00 O ATOM 385 OE2 GLU A 25 31.458 5.350 10.130 1.00 0.00 O ATOM 0 H GLU A 25 29.019 0.319 10.887 1.00 0.00 H new ATOM 0 HA GLU A 25 31.142 1.969 10.185 1.00 0.00 H new ATOM 0 HB2 GLU A 25 28.897 2.324 9.357 1.00 0.00 H new ATOM 0 HB3 GLU A 25 28.266 2.542 10.977 1.00 0.00 H new ATOM 0 HG2 GLU A 25 28.549 4.669 9.674 1.00 0.00 H new ATOM 0 HG3 GLU A 25 29.353 4.659 11.231 1.00 0.00 H new ATOM 392 N ALA A 26 30.181 2.289 13.310 1.00 0.00 N ATOM 393 CA ALA A 26 30.548 2.858 14.601 1.00 0.00 C ATOM 394 C ALA A 26 31.932 2.386 15.034 1.00 0.00 C ATOM 395 O ALA A 26 32.701 3.143 15.627 1.00 0.00 O ATOM 396 CB ALA A 26 29.511 2.494 15.653 1.00 0.00 C ATOM 0 H ALA A 26 29.408 1.624 13.347 1.00 0.00 H new ATOM 0 HA ALA A 26 30.578 3.943 14.497 1.00 0.00 H new ATOM 0 HB1 ALA A 26 29.798 2.926 16.612 1.00 0.00 H new ATOM 0 HB2 ALA A 26 28.538 2.886 15.356 1.00 0.00 H new ATOM 0 HB3 ALA A 26 29.453 1.410 15.746 1.00 0.00 H new ATOM 402 N LYS A 27 32.244 1.129 14.736 1.00 0.00 N ATOM 403 CA LYS A 27 33.535 0.555 15.094 1.00 0.00 C ATOM 404 C LYS A 27 34.667 1.255 14.350 1.00 0.00 C ATOM 405 O LYS A 27 35.723 1.528 14.920 1.00 0.00 O ATOM 406 CB LYS A 27 33.555 -0.943 14.781 1.00 0.00 C ATOM 407 CG LYS A 27 32.638 -1.763 15.672 1.00 0.00 C ATOM 408 CD LYS A 27 32.974 -3.243 15.606 1.00 0.00 C ATOM 409 CE LYS A 27 34.034 -3.621 16.630 1.00 0.00 C ATOM 410 NZ LYS A 27 35.411 -3.467 16.086 1.00 0.00 N ATOM 0 H LYS A 27 31.619 0.488 14.247 1.00 0.00 H new ATOM 0 HA LYS A 27 33.684 0.699 16.164 1.00 0.00 H new ATOM 0 HB2 LYS A 27 33.266 -1.092 13.741 1.00 0.00 H new ATOM 0 HB3 LYS A 27 34.575 -1.314 14.884 1.00 0.00 H new ATOM 0 HG2 LYS A 27 32.723 -1.415 16.702 1.00 0.00 H new ATOM 0 HG3 LYS A 27 31.602 -1.610 15.369 1.00 0.00 H new ATOM 0 HD2 LYS A 27 32.072 -3.830 15.781 1.00 0.00 H new ATOM 0 HD3 LYS A 27 33.328 -3.492 14.606 1.00 0.00 H new ATOM 0 HE2 LYS A 27 33.922 -2.996 17.516 1.00 0.00 H new ATOM 0 HE3 LYS A 27 33.882 -4.653 16.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 36.035 -4.179 16.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 35.393 -3.598 15.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 35.768 -2.516 16.308 1.00 0.00 H new ATOM 424 N ASN A 28 34.440 1.545 13.073 1.00 0.00 N ATOM 425 CA ASN A 28 35.441 2.216 12.251 1.00 0.00 C ATOM 426 C ASN A 28 35.827 3.562 12.854 1.00 0.00 C ATOM 427 O ASN A 28 37.002 3.931 12.875 1.00 0.00 O ATOM 428 CB ASN A 28 34.913 2.414 10.828 1.00 0.00 C ATOM 429 CG ASN A 28 35.272 1.260 9.912 1.00 0.00 C ATOM 430 OD1 ASN A 28 35.709 1.465 8.779 1.00 0.00 O ATOM 431 ND2 ASN A 28 35.089 0.039 10.400 1.00 0.00 N ATOM 0 H ASN A 28 33.572 1.326 12.585 1.00 0.00 H new ATOM 0 HA ASN A 28 36.329 1.585 12.217 1.00 0.00 H new ATOM 0 HB2 ASN A 28 33.829 2.527 10.858 1.00 0.00 H new ATOM 0 HB3 ASN A 28 35.319 3.339 10.418 1.00 0.00 H new ATOM 0 HD21 ASN A 28 35.313 -0.777 9.830 1.00 0.00 H new ATOM 0 HD22 ASN A 28 34.724 -0.083 11.345 1.00 0.00 H new ATOM 438 N ARG A 29 34.831 4.292 13.346 1.00 0.00 N ATOM 439 CA ARG A 29 35.066 5.598 13.950 1.00 0.00 C ATOM 440 C ARG A 29 36.120 5.507 15.049 1.00 0.00 C ATOM 441 O ARG A 29 36.887 6.445 15.267 1.00 0.00 O ATOM 442 CB ARG A 29 33.764 6.160 14.523 1.00 0.00 C ATOM 443 CG ARG A 29 32.642 6.260 13.502 1.00 0.00 C ATOM 444 CD ARG A 29 32.662 7.598 12.781 1.00 0.00 C ATOM 445 NE ARG A 29 31.466 7.799 11.967 1.00 0.00 N ATOM 446 CZ ARG A 29 30.267 8.063 12.474 1.00 0.00 C ATOM 447 NH1 ARG A 29 30.105 8.156 13.787 1.00 0.00 N ATOM 448 NH2 ARG A 29 29.227 8.233 11.668 1.00 0.00 N ATOM 0 H ARG A 29 33.853 4.001 13.338 1.00 0.00 H new ATOM 0 HA ARG A 29 35.433 6.269 13.173 1.00 0.00 H new ATOM 0 HB2 ARG A 29 33.437 5.527 15.348 1.00 0.00 H new ATOM 0 HB3 ARG A 29 33.956 7.150 14.937 1.00 0.00 H new ATOM 0 HG2 ARG A 29 32.737 5.453 12.776 1.00 0.00 H new ATOM 0 HG3 ARG A 29 31.682 6.129 14.001 1.00 0.00 H new ATOM 0 HD2 ARG A 29 32.742 8.403 13.512 1.00 0.00 H new ATOM 0 HD3 ARG A 29 33.546 7.655 12.146 1.00 0.00 H new ATOM 0 HE ARG A 29 31.557 7.733 10.953 1.00 0.00 H new ATOM 0 HH11 ARG A 29 30.902 8.025 14.410 1.00 0.00 H new ATOM 0 HH12 ARG A 29 29.183 8.359 14.174 1.00 0.00 H new ATOM 0 HH21 ARG A 29 29.348 8.161 10.658 1.00 0.00 H new ATOM 0 HH22 ARG A 29 28.307 8.436 12.059 1.00 0.00 H new ATOM 462 N ALA A 30 36.152 4.371 15.738 1.00 0.00 N ATOM 463 CA ALA A 30 37.113 4.157 16.814 1.00 0.00 C ATOM 464 C ALA A 30 38.519 3.949 16.260 1.00 0.00 C ATOM 465 O ALA A 30 39.508 4.275 16.916 1.00 0.00 O ATOM 466 CB ALA A 30 36.697 2.966 17.664 1.00 0.00 C ATOM 0 H ALA A 30 35.524 3.585 15.571 1.00 0.00 H new ATOM 0 HA ALA A 30 37.125 5.049 17.440 1.00 0.00 H new ATOM 0 HB1 ALA A 30 37.423 2.818 18.463 1.00 0.00 H new ATOM 0 HB2 ALA A 30 35.714 3.153 18.097 1.00 0.00 H new ATOM 0 HB3 ALA A 30 36.655 2.072 17.042 1.00 0.00 H new ATOM 472 N GLU A 31 38.599 3.403 15.051 1.00 0.00 N ATOM 473 CA GLU A 31 39.885 3.151 14.411 1.00 0.00 C ATOM 474 C GLU A 31 40.512 4.451 13.917 1.00 0.00 C ATOM 475 O GLU A 31 41.734 4.582 13.866 1.00 0.00 O ATOM 476 CB GLU A 31 39.716 2.177 13.243 1.00 0.00 C ATOM 477 CG GLU A 31 39.346 0.767 13.675 1.00 0.00 C ATOM 478 CD GLU A 31 39.497 -0.244 12.555 1.00 0.00 C ATOM 479 OE1 GLU A 31 38.754 -0.138 11.557 1.00 0.00 O ATOM 480 OE2 GLU A 31 40.357 -1.141 12.676 1.00 0.00 O ATOM 0 H GLU A 31 37.789 3.127 14.495 1.00 0.00 H new ATOM 0 HA GLU A 31 40.549 2.707 15.152 1.00 0.00 H new ATOM 0 HB2 GLU A 31 38.945 2.557 12.573 1.00 0.00 H new ATOM 0 HB3 GLU A 31 40.644 2.142 12.673 1.00 0.00 H new ATOM 0 HG2 GLU A 31 39.976 0.471 14.514 1.00 0.00 H new ATOM 0 HG3 GLU A 31 38.316 0.758 14.031 1.00 0.00 H new ATOM 487 N GLN A 32 39.664 5.409 13.554 1.00 0.00 N ATOM 488 CA GLN A 32 40.135 6.698 13.062 1.00 0.00 C ATOM 489 C GLN A 32 40.900 7.448 14.148 1.00 0.00 C ATOM 490 O GLN A 32 41.769 8.270 13.853 1.00 0.00 O ATOM 491 CB GLN A 32 38.956 7.544 12.576 1.00 0.00 C ATOM 492 CG GLN A 32 38.464 7.160 11.190 1.00 0.00 C ATOM 493 CD GLN A 32 37.702 8.281 10.510 1.00 0.00 C ATOM 494 OE1 GLN A 32 38.051 8.704 9.408 1.00 0.00 O ATOM 495 NE2 GLN A 32 36.655 8.768 11.166 1.00 0.00 N ATOM 0 H GLN A 32 38.649 5.317 13.591 1.00 0.00 H new ATOM 0 HA GLN A 32 40.811 6.515 12.227 1.00 0.00 H new ATOM 0 HB2 GLN A 32 38.133 7.447 13.284 1.00 0.00 H new ATOM 0 HB3 GLN A 32 39.250 8.594 12.570 1.00 0.00 H new ATOM 0 HG2 GLN A 32 39.316 6.877 10.572 1.00 0.00 H new ATOM 0 HG3 GLN A 32 37.821 6.283 11.267 1.00 0.00 H new ATOM 0 HE21 GLN A 32 36.402 8.387 12.078 1.00 0.00 H new ATOM 0 HE22 GLN A 32 36.104 9.523 10.758 1.00 0.00 H new ATOM 504 N ILE A 33 40.572 7.160 15.402 1.00 0.00 N ATOM 505 CA ILE A 33 41.229 7.807 16.531 1.00 0.00 C ATOM 506 C ILE A 33 42.441 7.006 16.995 1.00 0.00 C ATOM 507 O ILE A 33 43.526 7.555 17.186 1.00 0.00 O ATOM 508 CB ILE A 33 40.263 7.988 17.717 1.00 0.00 C ATOM 509 CG1 ILE A 33 38.992 8.708 17.262 1.00 0.00 C ATOM 510 CG2 ILE A 33 40.942 8.758 18.840 1.00 0.00 C ATOM 511 CD1 ILE A 33 39.241 10.112 16.758 1.00 0.00 C ATOM 0 H ILE A 33 39.855 6.483 15.663 1.00 0.00 H new ATOM 0 HA ILE A 33 41.555 8.788 16.186 1.00 0.00 H new ATOM 0 HB ILE A 33 39.985 7.004 18.094 1.00 0.00 H new ATOM 0 HG12 ILE A 33 38.517 8.126 16.472 1.00 0.00 H new ATOM 0 HG13 ILE A 33 38.289 8.749 18.094 1.00 0.00 H new ATOM 0 HG21 ILE A 33 40.247 8.878 19.671 1.00 0.00 H new ATOM 0 HG22 ILE A 33 41.821 8.209 19.178 1.00 0.00 H new ATOM 0 HG23 ILE A 33 41.246 9.740 18.476 1.00 0.00 H new ATOM 0 HD11 ILE A 33 38.296 10.562 16.453 1.00 0.00 H new ATOM 0 HD12 ILE A 33 39.688 10.710 17.552 1.00 0.00 H new ATOM 0 HD13 ILE A 33 39.919 10.078 15.905 1.00 0.00 H new ATOM 523 N LYS A 34 42.249 5.703 17.172 1.00 0.00 N ATOM 524 CA LYS A 34 43.327 4.824 17.610 1.00 0.00 C ATOM 525 C LYS A 34 44.519 4.910 16.663 1.00 0.00 C ATOM 526 O LYS A 34 45.652 4.623 17.049 1.00 0.00 O ATOM 527 CB LYS A 34 42.831 3.378 17.692 1.00 0.00 C ATOM 528 CG LYS A 34 43.937 2.369 17.945 1.00 0.00 C ATOM 529 CD LYS A 34 43.392 1.080 18.536 1.00 0.00 C ATOM 530 CE LYS A 34 42.930 1.277 19.971 1.00 0.00 C ATOM 531 NZ LYS A 34 42.544 -0.011 20.612 1.00 0.00 N ATOM 0 H LYS A 34 41.357 5.232 17.019 1.00 0.00 H new ATOM 0 HA LYS A 34 43.648 5.149 18.600 1.00 0.00 H new ATOM 0 HB2 LYS A 34 42.091 3.301 18.489 1.00 0.00 H new ATOM 0 HB3 LYS A 34 42.324 3.123 16.761 1.00 0.00 H new ATOM 0 HG2 LYS A 34 44.453 2.152 17.010 1.00 0.00 H new ATOM 0 HG3 LYS A 34 44.674 2.798 18.624 1.00 0.00 H new ATOM 0 HD2 LYS A 34 42.559 0.724 17.930 1.00 0.00 H new ATOM 0 HD3 LYS A 34 44.162 0.309 18.503 1.00 0.00 H new ATOM 0 HE2 LYS A 34 43.727 1.745 20.548 1.00 0.00 H new ATOM 0 HE3 LYS A 34 42.081 1.960 19.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 42.235 0.166 21.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 41.766 -0.446 20.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 43.361 -0.654 20.619 1.00 0.00 H new ATOM 545 N ALA A 35 44.256 5.309 15.423 1.00 0.00 N ATOM 546 CA ALA A 35 45.309 5.437 14.423 1.00 0.00 C ATOM 547 C ALA A 35 46.445 6.318 14.930 1.00 0.00 C ATOM 548 O ALA A 35 47.600 6.138 14.546 1.00 0.00 O ATOM 549 CB ALA A 35 44.741 5.999 13.128 1.00 0.00 C ATOM 0 H ALA A 35 43.323 5.549 15.087 1.00 0.00 H new ATOM 0 HA ALA A 35 45.714 4.444 14.229 1.00 0.00 H new ATOM 0 HB1 ALA A 35 45.538 6.089 12.390 1.00 0.00 H new ATOM 0 HB2 ALA A 35 43.969 5.329 12.748 1.00 0.00 H new ATOM 0 HB3 ALA A 35 44.308 6.981 13.317 1.00 0.00 H new ATOM 555 N GLU A 36 46.109 7.269 15.795 1.00 0.00 N ATOM 556 CA GLU A 36 47.103 8.179 16.354 1.00 0.00 C ATOM 557 C GLU A 36 47.936 7.482 17.426 1.00 0.00 C ATOM 558 O GLU A 36 49.159 7.612 17.459 1.00 0.00 O ATOM 559 CB GLU A 36 46.421 9.414 16.945 1.00 0.00 C ATOM 560 CG GLU A 36 45.702 10.265 15.912 1.00 0.00 C ATOM 561 CD GLU A 36 44.256 9.850 15.717 1.00 0.00 C ATOM 562 OE1 GLU A 36 44.015 8.860 14.995 1.00 0.00 O ATOM 563 OE2 GLU A 36 43.366 10.514 16.288 1.00 0.00 O ATOM 0 H GLU A 36 45.157 7.430 16.124 1.00 0.00 H new ATOM 0 HA GLU A 36 47.767 8.491 15.548 1.00 0.00 H new ATOM 0 HB2 GLU A 36 45.705 9.096 17.703 1.00 0.00 H new ATOM 0 HB3 GLU A 36 47.169 10.025 17.450 1.00 0.00 H new ATOM 0 HG2 GLU A 36 45.738 11.310 16.220 1.00 0.00 H new ATOM 0 HG3 GLU A 36 46.228 10.195 14.960 1.00 0.00 H new ATOM 570 N ALA A 37 47.263 6.743 18.302 1.00 0.00 N ATOM 571 CA ALA A 37 47.940 6.025 19.375 1.00 0.00 C ATOM 572 C ALA A 37 49.087 5.180 18.831 1.00 0.00 C ATOM 573 O ALA A 37 50.084 4.954 19.519 1.00 0.00 O ATOM 574 CB ALA A 37 46.950 5.150 20.131 1.00 0.00 C ATOM 0 H ALA A 37 46.250 6.626 18.290 1.00 0.00 H new ATOM 0 HA ALA A 37 48.359 6.760 20.063 1.00 0.00 H new ATOM 0 HB1 ALA A 37 47.469 4.620 20.929 1.00 0.00 H new ATOM 0 HB2 ALA A 37 46.166 5.774 20.560 1.00 0.00 H new ATOM 0 HB3 ALA A 37 46.505 4.429 19.446 1.00 0.00 H new ATOM 580 N ILE A 38 48.940 4.716 17.595 1.00 0.00 N ATOM 581 CA ILE A 38 49.965 3.897 16.960 1.00 0.00 C ATOM 582 C ILE A 38 50.894 4.747 16.101 1.00 0.00 C ATOM 583 O ILE A 38 52.032 4.362 15.832 1.00 0.00 O ATOM 584 CB ILE A 38 49.341 2.793 16.085 1.00 0.00 C ATOM 585 CG1 ILE A 38 48.464 1.873 16.936 1.00 0.00 C ATOM 586 CG2 ILE A 38 50.430 1.996 15.383 1.00 0.00 C ATOM 587 CD1 ILE A 38 46.990 1.973 16.610 1.00 0.00 C ATOM 0 H ILE A 38 48.121 4.893 17.013 1.00 0.00 H new ATOM 0 HA ILE A 38 50.540 3.433 17.762 1.00 0.00 H new ATOM 0 HB ILE A 38 48.714 3.261 15.326 1.00 0.00 H new ATOM 0 HG12 ILE A 38 48.790 0.842 16.796 1.00 0.00 H new ATOM 0 HG13 ILE A 38 48.612 2.114 17.989 1.00 0.00 H new ATOM 0 HG21 ILE A 38 49.974 1.220 14.769 1.00 0.00 H new ATOM 0 HG22 ILE A 38 51.017 2.661 14.750 1.00 0.00 H new ATOM 0 HG23 ILE A 38 51.080 1.535 16.127 1.00 0.00 H new ATOM 0 HD11 ILE A 38 46.429 1.294 17.251 1.00 0.00 H new ATOM 0 HD12 ILE A 38 46.649 2.995 16.777 1.00 0.00 H new ATOM 0 HD13 ILE A 38 46.829 1.703 15.566 1.00 0.00 H new ATOM 599 N GLU A 39 50.401 5.906 15.674 1.00 0.00 N ATOM 600 CA GLU A 39 51.188 6.811 14.845 1.00 0.00 C ATOM 601 C GLU A 39 52.483 7.207 15.550 1.00 0.00 C ATOM 602 O GLU A 39 53.442 7.638 14.911 1.00 0.00 O ATOM 603 CB GLU A 39 50.377 8.063 14.505 1.00 0.00 C ATOM 604 CG GLU A 39 49.508 7.907 13.268 1.00 0.00 C ATOM 605 CD GLU A 39 50.181 8.428 12.013 1.00 0.00 C ATOM 606 OE1 GLU A 39 50.338 9.662 11.894 1.00 0.00 O ATOM 607 OE2 GLU A 39 50.550 7.604 11.151 1.00 0.00 O ATOM 0 H GLU A 39 49.461 6.240 15.888 1.00 0.00 H new ATOM 0 HA GLU A 39 51.441 6.289 13.922 1.00 0.00 H new ATOM 0 HB2 GLU A 39 49.743 8.317 15.355 1.00 0.00 H new ATOM 0 HB3 GLU A 39 51.060 8.899 14.356 1.00 0.00 H new ATOM 0 HG2 GLU A 39 49.261 6.854 13.133 1.00 0.00 H new ATOM 0 HG3 GLU A 39 48.568 8.438 13.419 1.00 0.00 H new ATOM 614 N GLU A 40 52.500 7.057 16.871 1.00 0.00 N ATOM 615 CA GLU A 40 53.675 7.401 17.662 1.00 0.00 C ATOM 616 C GLU A 40 54.755 6.331 17.526 1.00 0.00 C ATOM 617 O GLU A 40 55.941 6.640 17.423 1.00 0.00 O ATOM 618 CB GLU A 40 53.294 7.572 19.134 1.00 0.00 C ATOM 619 CG GLU A 40 54.240 8.476 19.907 1.00 0.00 C ATOM 620 CD GLU A 40 53.744 8.777 21.308 1.00 0.00 C ATOM 621 OE1 GLU A 40 52.688 9.430 21.437 1.00 0.00 O ATOM 622 OE2 GLU A 40 54.414 8.359 22.276 1.00 0.00 O ATOM 0 H GLU A 40 51.714 6.700 17.415 1.00 0.00 H new ATOM 0 HA GLU A 40 54.072 8.343 17.285 1.00 0.00 H new ATOM 0 HB2 GLU A 40 52.285 7.980 19.194 1.00 0.00 H new ATOM 0 HB3 GLU A 40 53.271 6.592 19.611 1.00 0.00 H new ATOM 0 HG2 GLU A 40 55.221 8.004 19.966 1.00 0.00 H new ATOM 0 HG3 GLU A 40 54.369 9.411 19.362 1.00 0.00 H new ATOM 629 N ALA A 41 54.333 5.070 17.526 1.00 0.00 N ATOM 630 CA ALA A 41 55.262 3.954 17.401 1.00 0.00 C ATOM 631 C ALA A 41 55.763 3.815 15.968 1.00 0.00 C ATOM 632 O ALA A 41 56.847 3.282 15.727 1.00 0.00 O ATOM 633 CB ALA A 41 54.601 2.663 17.859 1.00 0.00 C ATOM 0 H ALA A 41 53.354 4.797 17.611 1.00 0.00 H new ATOM 0 HA ALA A 41 56.121 4.155 18.040 1.00 0.00 H new ATOM 0 HB1 ALA A 41 55.306 1.838 17.760 1.00 0.00 H new ATOM 0 HB2 ALA A 41 54.299 2.759 18.902 1.00 0.00 H new ATOM 0 HB3 ALA A 41 53.723 2.465 17.244 1.00 0.00 H new ATOM 639 N LYS A 42 54.968 4.296 15.019 1.00 0.00 N ATOM 640 CA LYS A 42 55.330 4.227 13.608 1.00 0.00 C ATOM 641 C LYS A 42 56.574 5.063 13.324 1.00 0.00 C ATOM 642 O LYS A 42 57.316 4.790 12.380 1.00 0.00 O ATOM 643 CB LYS A 42 54.168 4.710 12.737 1.00 0.00 C ATOM 644 CG LYS A 42 54.249 4.236 11.297 1.00 0.00 C ATOM 645 CD LYS A 42 53.753 2.808 11.150 1.00 0.00 C ATOM 646 CE LYS A 42 53.351 2.502 9.715 1.00 0.00 C ATOM 647 NZ LYS A 42 53.144 1.044 9.496 1.00 0.00 N ATOM 0 H LYS A 42 54.067 4.739 15.201 1.00 0.00 H new ATOM 0 HA LYS A 42 55.549 3.187 13.366 1.00 0.00 H new ATOM 0 HB2 LYS A 42 53.231 4.364 13.172 1.00 0.00 H new ATOM 0 HB3 LYS A 42 54.143 5.800 12.751 1.00 0.00 H new ATOM 0 HG2 LYS A 42 53.656 4.895 10.663 1.00 0.00 H new ATOM 0 HG3 LYS A 42 55.280 4.301 10.949 1.00 0.00 H new ATOM 0 HD2 LYS A 42 54.534 2.116 11.465 1.00 0.00 H new ATOM 0 HD3 LYS A 42 52.900 2.648 11.810 1.00 0.00 H new ATOM 0 HE2 LYS A 42 52.434 3.039 9.472 1.00 0.00 H new ATOM 0 HE3 LYS A 42 54.123 2.865 9.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 52.871 0.877 8.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 54.026 0.533 9.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 52.390 0.702 10.125 1.00 0.00 H new ATOM 661 N LYS A 43 56.797 6.081 14.147 1.00 0.00 N ATOM 662 CA LYS A 43 57.953 6.956 13.986 1.00 0.00 C ATOM 663 C LYS A 43 59.253 6.183 14.185 1.00 0.00 C ATOM 664 O LYS A 43 60.273 6.494 13.569 1.00 0.00 O ATOM 665 CB LYS A 43 57.881 8.117 14.980 1.00 0.00 C ATOM 666 CG LYS A 43 58.583 9.375 14.498 1.00 0.00 C ATOM 667 CD LYS A 43 57.667 10.231 13.641 1.00 0.00 C ATOM 668 CE LYS A 43 56.770 11.115 14.494 1.00 0.00 C ATOM 669 NZ LYS A 43 57.557 12.075 15.316 1.00 0.00 N ATOM 0 H LYS A 43 56.193 6.321 14.933 1.00 0.00 H new ATOM 0 HA LYS A 43 57.939 7.353 12.971 1.00 0.00 H new ATOM 0 HB2 LYS A 43 56.835 8.349 15.180 1.00 0.00 H new ATOM 0 HB3 LYS A 43 58.324 7.803 15.925 1.00 0.00 H new ATOM 0 HG2 LYS A 43 58.925 9.953 15.356 1.00 0.00 H new ATOM 0 HG3 LYS A 43 59.469 9.101 13.924 1.00 0.00 H new ATOM 0 HD2 LYS A 43 58.266 10.853 12.976 1.00 0.00 H new ATOM 0 HD3 LYS A 43 57.053 9.589 13.010 1.00 0.00 H new ATOM 0 HE2 LYS A 43 56.084 11.666 13.850 1.00 0.00 H new ATOM 0 HE3 LYS A 43 56.161 10.491 15.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 56.975 12.911 15.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 57.841 11.618 16.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 58.405 12.368 14.791 1.00 0.00 H new ATOM 683 N LEU A 44 59.209 5.173 15.047 1.00 0.00 N ATOM 684 CA LEU A 44 60.383 4.353 15.326 1.00 0.00 C ATOM 685 C LEU A 44 60.124 2.893 14.970 1.00 0.00 C ATOM 686 O LEU A 44 59.617 2.125 15.789 1.00 0.00 O ATOM 687 CB LEU A 44 60.773 4.470 16.800 1.00 0.00 C ATOM 688 CG LEU A 44 59.638 4.296 17.810 1.00 0.00 C ATOM 689 CD1 LEU A 44 60.166 3.715 19.112 1.00 0.00 C ATOM 690 CD2 LEU A 44 58.940 5.624 18.062 1.00 0.00 C ATOM 0 H LEU A 44 58.373 4.902 15.565 1.00 0.00 H new ATOM 0 HA LEU A 44 61.205 4.717 14.710 1.00 0.00 H new ATOM 0 HB2 LEU A 44 61.539 3.725 17.013 1.00 0.00 H new ATOM 0 HB3 LEU A 44 61.227 5.448 16.959 1.00 0.00 H new ATOM 0 HG LEU A 44 58.911 3.599 17.393 1.00 0.00 H new ATOM 0 HD11 LEU A 44 59.344 3.598 19.818 1.00 0.00 H new ATOM 0 HD12 LEU A 44 60.619 2.743 18.919 1.00 0.00 H new ATOM 0 HD13 LEU A 44 60.914 4.387 19.533 1.00 0.00 H new ATOM 0 HD21 LEU A 44 58.135 5.481 18.783 1.00 0.00 H new ATOM 0 HD22 LEU A 44 59.658 6.343 18.457 1.00 0.00 H new ATOM 0 HD23 LEU A 44 58.526 6.001 17.127 1.00 0.00 H new ATOM 702 N ILE A 45 60.478 2.515 13.747 1.00 0.00 N ATOM 703 CA ILE A 45 60.288 1.146 13.285 1.00 0.00 C ATOM 704 C ILE A 45 61.590 0.558 12.753 1.00 0.00 C ATOM 705 O ILE A 45 61.975 -0.553 13.115 1.00 0.00 O ATOM 706 CB ILE A 45 59.215 1.068 12.182 1.00 0.00 C ATOM 707 CG1 ILE A 45 57.906 1.693 12.669 1.00 0.00 C ATOM 708 CG2 ILE A 45 58.994 -0.376 11.759 1.00 0.00 C ATOM 709 CD1 ILE A 45 57.281 0.956 13.833 1.00 0.00 C ATOM 0 H ILE A 45 60.898 3.138 13.057 1.00 0.00 H new ATOM 0 HA ILE A 45 59.956 0.566 14.146 1.00 0.00 H new ATOM 0 HB ILE A 45 59.564 1.630 11.316 1.00 0.00 H new ATOM 0 HG12 ILE A 45 58.093 2.726 12.962 1.00 0.00 H new ATOM 0 HG13 ILE A 45 57.196 1.719 11.843 1.00 0.00 H new ATOM 0 HG21 ILE A 45 58.233 -0.414 10.979 1.00 0.00 H new ATOM 0 HG22 ILE A 45 59.927 -0.790 11.376 1.00 0.00 H new ATOM 0 HG23 ILE A 45 58.663 -0.960 12.618 1.00 0.00 H new ATOM 0 HD11 ILE A 45 56.357 1.455 14.125 1.00 0.00 H new ATOM 0 HD12 ILE A 45 57.062 -0.070 13.539 1.00 0.00 H new ATOM 0 HD13 ILE A 45 57.973 0.952 14.675 1.00 0.00 H new ATOM 721 N ALA A 46 62.267 1.314 11.894 1.00 0.00 N ATOM 722 CA ALA A 46 63.529 0.870 11.315 1.00 0.00 C ATOM 723 C ALA A 46 64.710 1.591 11.955 1.00 0.00 C ATOM 724 O ALA A 46 64.783 2.821 11.936 1.00 0.00 O ATOM 725 CB ALA A 46 63.526 1.090 9.810 1.00 0.00 C ATOM 0 H ALA A 46 61.962 2.237 11.584 1.00 0.00 H new ATOM 0 HA ALA A 46 63.637 -0.196 11.514 1.00 0.00 H new ATOM 0 HB1 ALA A 46 64.475 0.754 9.391 1.00 0.00 H new ATOM 0 HB2 ALA A 46 62.710 0.523 9.361 1.00 0.00 H new ATOM 0 HB3 ALA A 46 63.391 2.151 9.598 1.00 0.00 H new ATOM 731 N CYS A 47 65.632 0.820 12.521 1.00 0.00 N ATOM 732 CA CYS A 47 66.810 1.387 13.169 1.00 0.00 C ATOM 733 C CYS A 47 68.072 1.069 12.374 1.00 0.00 C ATOM 734 O CYS A 47 68.873 0.225 12.775 1.00 0.00 O ATOM 735 CB CYS A 47 66.941 0.850 14.595 1.00 0.00 C ATOM 736 SG CYS A 47 68.095 1.780 15.630 1.00 0.00 S ATOM 0 H CYS A 47 65.587 -0.199 12.544 1.00 0.00 H new ATOM 0 HA CYS A 47 66.689 2.470 13.207 1.00 0.00 H new ATOM 0 HB2 CYS A 47 65.958 0.859 15.067 1.00 0.00 H new ATOM 0 HB3 CYS A 47 67.265 -0.190 14.552 1.00 0.00 H new ATOM 0 HG CYS A 47 68.136 1.252 16.817 1.00 0.00 H new TER 742 CYS A 47