USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 268 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 GLU N :NH3+ 147:sc= 0.0209 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0431 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 171:sc= 0.758 (180deg=0.621) USER MOD Single : A 19 THR OG1 : rot 160:sc= 0.713 USER MOD Single : A 20 TYR OH : rot 150:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0664 USER MOD Single : A 22 ASN : amide:sc= -0.447 K(o=-0.45,f=-2.1!) USER MOD Single : A 27 ASN : amide:sc= -0.368 K(o=-0.37,f=-1.4!) USER MOD Single : A 35 HIS :FLIP no HE2:sc= 0.117 F(o=-0.72,f=0.12) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -14.183 8.994 -10.462 1.00 25.00 N ATOM 2 CA GLU A 1 -13.857 7.542 -10.359 1.00 25.00 C ATOM 3 C GLU A 1 -14.355 6.990 -9.037 1.00 25.00 C ATOM 4 O GLU A 1 -14.200 7.641 -8.024 1.00 25.00 O ATOM 5 CB GLU A 1 -12.333 7.348 -10.499 1.00 25.00 C ATOM 6 CG GLU A 1 -11.788 5.942 -10.161 1.00 25.00 C ATOM 7 CD GLU A 1 -12.323 4.865 -11.071 1.00 25.00 C ATOM 8 OE1 GLU A 1 -13.189 5.050 -11.882 1.00 25.00 O ATOM 9 OE2 GLU A 1 -11.799 3.702 -10.862 1.00 25.00 O ATOM 0 H1 GLU A 1 -13.438 9.480 -11.001 1.00 25.00 H new ATOM 0 H2 GLU A 1 -15.095 9.111 -10.948 1.00 25.00 H new ATOM 0 H3 GLU A 1 -14.244 9.405 -9.508 1.00 25.00 H new ATOM 0 HA GLU A 1 -14.354 6.997 -11.161 1.00 25.00 H new ATOM 0 HB2 GLU A 1 -12.050 7.587 -11.524 1.00 25.00 H new ATOM 0 HB3 GLU A 1 -11.835 8.072 -9.854 1.00 25.00 H new ATOM 0 HG2 GLU A 1 -10.700 5.956 -10.225 1.00 25.00 H new ATOM 0 HG3 GLU A 1 -12.044 5.698 -9.130 1.00 25.00 H new ATOM 18 N ALA A 2 -15.006 5.830 -9.060 1.00 25.00 N ATOM 19 CA ALA A 2 -15.629 5.275 -7.854 1.00 25.00 C ATOM 20 C ALA A 2 -14.621 4.817 -6.787 1.00 25.00 C ATOM 21 O ALA A 2 -14.821 5.052 -5.604 1.00 25.00 O ATOM 22 CB ALA A 2 -16.547 4.107 -8.244 1.00 25.00 C ATOM 0 H ALA A 2 -15.118 5.255 -9.895 1.00 25.00 H new ATOM 0 HA ALA A 2 -16.203 6.083 -7.400 1.00 25.00 H new ATOM 0 HB1 ALA A 2 -17.011 3.694 -7.348 1.00 25.00 H new ATOM 0 HB2 ALA A 2 -17.322 4.464 -8.922 1.00 25.00 H new ATOM 0 HB3 ALA A 2 -15.961 3.333 -8.739 1.00 25.00 H new ATOM 28 N ALA A 3 -13.557 4.145 -7.210 1.00 25.00 N ATOM 29 CA ALA A 3 -12.541 3.645 -6.286 1.00 25.00 C ATOM 30 C ALA A 3 -11.205 3.574 -7.019 1.00 25.00 C ATOM 31 O ALA A 3 -11.181 3.467 -8.247 1.00 25.00 O ATOM 32 CB ALA A 3 -12.940 2.250 -5.770 1.00 25.00 C ATOM 0 H ALA A 3 -13.373 3.932 -8.190 1.00 25.00 H new ATOM 0 HA ALA A 3 -12.455 4.316 -5.431 1.00 25.00 H new ATOM 0 HB1 ALA A 3 -12.177 1.885 -5.082 1.00 25.00 H new ATOM 0 HB2 ALA A 3 -13.896 2.314 -5.251 1.00 25.00 H new ATOM 0 HB3 ALA A 3 -13.029 1.563 -6.611 1.00 25.00 H new ATOM 38 N VAL A 4 -10.111 3.642 -6.275 1.00 25.00 N ATOM 39 CA VAL A 4 -8.765 3.573 -6.861 1.00 25.00 C ATOM 40 C VAL A 4 -7.859 2.561 -6.165 1.00 25.00 C ATOM 41 O VAL A 4 -6.933 2.030 -6.764 1.00 25.00 O ATOM 42 CB VAL A 4 -8.062 4.974 -6.859 1.00 25.00 C ATOM 43 CG1 VAL A 4 -8.757 5.926 -7.842 1.00 25.00 C ATOM 44 CG2 VAL A 4 -8.066 5.609 -5.449 1.00 25.00 C ATOM 0 H VAL A 4 -10.121 3.745 -5.260 1.00 25.00 H new ATOM 0 HA VAL A 4 -8.916 3.240 -7.888 1.00 25.00 H new ATOM 0 HB VAL A 4 -7.028 4.817 -7.168 1.00 25.00 H new ATOM 0 HG11 VAL A 4 -8.256 6.894 -7.827 1.00 25.00 H new ATOM 0 HG12 VAL A 4 -8.710 5.508 -8.848 1.00 25.00 H new ATOM 0 HG13 VAL A 4 -9.799 6.053 -7.550 1.00 25.00 H new ATOM 0 HG21 VAL A 4 -7.570 6.579 -5.485 1.00 25.00 H new ATOM 0 HG22 VAL A 4 -9.094 5.739 -5.111 1.00 25.00 H new ATOM 0 HG23 VAL A 4 -7.536 4.957 -4.755 1.00 25.00 H new ATOM 54 N CYS A 5 -8.128 2.311 -4.896 1.00 25.00 N ATOM 55 CA CYS A 5 -7.339 1.378 -4.100 1.00 25.00 C ATOM 56 C CYS A 5 -8.166 0.151 -3.724 1.00 25.00 C ATOM 57 O CYS A 5 -9.393 0.222 -3.689 1.00 25.00 O ATOM 58 CB CYS A 5 -6.826 2.091 -2.853 1.00 25.00 C ATOM 59 SG CYS A 5 -8.131 2.637 -1.693 1.00 25.00 S ATOM 0 H CYS A 5 -8.897 2.746 -4.386 1.00 25.00 H new ATOM 0 HA CYS A 5 -6.490 1.033 -4.689 1.00 25.00 H new ATOM 0 HB2 CYS A 5 -6.145 1.424 -2.324 1.00 25.00 H new ATOM 0 HB3 CYS A 5 -6.246 2.961 -3.161 1.00 25.00 H new ATOM 64 N THR A 6 -7.507 -0.966 -3.436 1.00 25.00 N ATOM 65 CA THR A 6 -8.205 -2.167 -2.996 1.00 25.00 C ATOM 66 C THR A 6 -8.223 -2.284 -1.467 1.00 25.00 C ATOM 67 O THR A 6 -7.287 -1.830 -0.788 1.00 25.00 O ATOM 68 CB THR A 6 -7.444 -3.389 -3.542 1.00 25.00 C ATOM 69 OG1 THR A 6 -6.053 -3.245 -3.243 1.00 25.00 O ATOM 70 CG2 THR A 6 -7.587 -3.497 -5.049 1.00 25.00 C ATOM 0 H THR A 6 -6.494 -1.064 -3.499 1.00 25.00 H new ATOM 0 HA THR A 6 -9.231 -2.118 -3.359 1.00 25.00 H new ATOM 0 HB THR A 6 -7.861 -4.282 -3.076 1.00 25.00 H new ATOM 0 HG1 THR A 6 -5.563 -4.021 -3.587 1.00 25.00 H new ATOM 0 HG21 THR A 6 -7.039 -4.369 -5.405 1.00 25.00 H new ATOM 0 HG22 THR A 6 -8.641 -3.600 -5.308 1.00 25.00 H new ATOM 0 HG23 THR A 6 -7.184 -2.599 -5.518 1.00 25.00 H new ATOM 78 N THR A 7 -9.207 -3.009 -0.937 1.00 25.00 N ATOM 79 CA THR A 7 -9.247 -3.373 0.490 1.00 25.00 C ATOM 80 C THR A 7 -8.833 -4.813 0.679 1.00 25.00 C ATOM 81 O THR A 7 -8.751 -5.364 1.769 1.00 25.00 O ATOM 82 CB THR A 7 -10.648 -3.152 1.083 1.00 25.00 C ATOM 83 OG1 THR A 7 -11.602 -3.873 0.299 1.00 25.00 O ATOM 84 CG2 THR A 7 -11.028 -1.676 1.047 1.00 25.00 C ATOM 0 H THR A 7 -9.998 -3.362 -1.476 1.00 25.00 H new ATOM 0 HA THR A 7 -8.545 -2.726 1.016 1.00 25.00 H new ATOM 0 HB THR A 7 -10.643 -3.498 2.117 1.00 25.00 H new ATOM 0 HG1 THR A 7 -12.499 -3.739 0.671 1.00 25.00 H new ATOM 0 HG21 THR A 7 -12.023 -1.546 1.472 1.00 25.00 H new ATOM 0 HG22 THR A 7 -10.307 -1.100 1.628 1.00 25.00 H new ATOM 0 HG23 THR A 7 -11.025 -1.325 0.015 1.00 25.00 H new ATOM 92 N GLU A 8 -8.551 -5.369 -0.464 1.00 25.00 N ATOM 93 CA GLU A 8 -8.050 -6.717 -0.652 1.00 25.00 C ATOM 94 C GLU A 8 -6.592 -6.736 -0.268 1.00 25.00 C ATOM 95 O GLU A 8 -5.895 -5.778 -0.576 1.00 25.00 O ATOM 96 CB GLU A 8 -8.220 -7.171 -2.099 1.00 25.00 C ATOM 97 CG GLU A 8 -9.674 -7.348 -2.493 1.00 25.00 C ATOM 98 CD GLU A 8 -10.203 -6.193 -3.298 1.00 25.00 C ATOM 99 OE1 GLU A 8 -10.212 -5.049 -2.916 1.00 25.00 O ATOM 100 OE2 GLU A 8 -10.640 -6.535 -4.457 1.00 25.00 O ATOM 0 H GLU A 8 -8.669 -4.871 -1.347 1.00 25.00 H new ATOM 0 HA GLU A 8 -8.617 -7.405 -0.025 1.00 25.00 H new ATOM 0 HB2 GLU A 8 -7.755 -6.440 -2.761 1.00 25.00 H new ATOM 0 HB3 GLU A 8 -7.692 -8.113 -2.244 1.00 25.00 H new ATOM 0 HG2 GLU A 8 -9.780 -8.266 -3.070 1.00 25.00 H new ATOM 0 HG3 GLU A 8 -10.278 -7.465 -1.593 1.00 25.00 H new ATOM 107 N TRP A 9 -6.180 -7.754 0.485 1.00 25.00 N ATOM 108 CA TRP A 9 -4.771 -7.914 0.896 1.00 25.00 C ATOM 109 C TRP A 9 -3.888 -7.738 -0.329 1.00 25.00 C ATOM 110 O TRP A 9 -3.881 -8.556 -1.250 1.00 25.00 O ATOM 111 CB TRP A 9 -4.542 -9.303 1.507 1.00 25.00 C ATOM 112 CG TRP A 9 -3.069 -9.691 1.651 1.00 25.00 C ATOM 113 CD1 TRP A 9 -2.358 -10.550 0.863 1.00 25.00 C ATOM 114 CD2 TRP A 9 -2.123 -9.223 2.637 1.00 25.00 C ATOM 115 NE1 TRP A 9 -1.075 -10.685 1.289 1.00 25.00 N ATOM 116 CE2 TRP A 9 -0.881 -9.878 2.372 1.00 25.00 C ATOM 117 CE3 TRP A 9 -2.189 -8.305 3.702 1.00 25.00 C ATOM 118 CZ2 TRP A 9 0.281 -9.634 3.129 1.00 25.00 C ATOM 119 CZ3 TRP A 9 -1.018 -8.062 4.470 1.00 25.00 C ATOM 120 CH2 TRP A 9 0.204 -8.733 4.171 1.00 25.00 C ATOM 0 H TRP A 9 -6.799 -8.488 0.829 1.00 25.00 H new ATOM 0 HA TRP A 9 -4.525 -7.166 1.650 1.00 25.00 H new ATOM 0 HB2 TRP A 9 -5.013 -9.337 2.490 1.00 25.00 H new ATOM 0 HB3 TRP A 9 -5.043 -10.047 0.888 1.00 25.00 H new ATOM 0 HD1 TRP A 9 -2.767 -11.061 0.004 1.00 25.00 H new ATOM 0 HE1 TRP A 9 -0.371 -11.291 0.868 1.00 25.00 H new ATOM 0 HE3 TRP A 9 -3.113 -7.795 3.931 1.00 25.00 H new ATOM 0 HZ2 TRP A 9 1.208 -10.139 2.900 1.00 25.00 H new ATOM 0 HZ3 TRP A 9 -1.054 -7.360 5.290 1.00 25.00 H new ATOM 0 HH2 TRP A 9 1.081 -8.533 4.768 1.00 25.00 H new ATOM 131 N ASP A 10 -3.245 -6.584 -0.377 1.00 25.00 N ATOM 132 CA ASP A 10 -2.448 -6.180 -1.521 1.00 25.00 C ATOM 133 C ASP A 10 -1.183 -5.557 -0.969 1.00 25.00 C ATOM 134 O ASP A 10 -1.040 -4.331 -0.967 1.00 25.00 O ATOM 135 CB ASP A 10 -3.241 -5.152 -2.348 1.00 25.00 C ATOM 136 CG ASP A 10 -2.581 -4.825 -3.660 1.00 25.00 C ATOM 137 OD1 ASP A 10 -1.493 -5.472 -3.884 1.00 25.00 O ATOM 138 OD2 ASP A 10 -3.038 -4.043 -4.450 1.00 25.00 O ATOM 0 H ASP A 10 -3.261 -5.899 0.379 1.00 25.00 H new ATOM 0 HA ASP A 10 -2.207 -7.023 -2.169 1.00 25.00 H new ATOM 0 HB2 ASP A 10 -4.242 -5.539 -2.537 1.00 25.00 H new ATOM 0 HB3 ASP A 10 -3.357 -4.237 -1.767 1.00 25.00 H new ATOM 143 N PRO A 11 -0.259 -6.393 -0.459 1.00 25.00 N ATOM 144 CA PRO A 11 0.914 -5.777 0.151 1.00 25.00 C ATOM 145 C PRO A 11 1.728 -4.993 -0.844 1.00 25.00 C ATOM 146 O PRO A 11 1.996 -5.440 -1.962 1.00 25.00 O ATOM 147 CB PRO A 11 1.688 -6.969 0.716 1.00 25.00 C ATOM 148 CG PRO A 11 1.199 -8.148 -0.043 1.00 25.00 C ATOM 149 CD PRO A 11 -0.242 -7.854 -0.297 1.00 25.00 C ATOM 0 HA PRO A 11 0.653 -5.044 0.915 1.00 25.00 H new ATOM 0 HB2 PRO A 11 2.762 -6.837 0.588 1.00 25.00 H new ATOM 0 HB3 PRO A 11 1.506 -7.086 1.784 1.00 25.00 H new ATOM 0 HG2 PRO A 11 1.749 -8.276 -0.975 1.00 25.00 H new ATOM 0 HG3 PRO A 11 1.322 -9.068 0.529 1.00 25.00 H new ATOM 0 HD2 PRO A 11 -0.606 -8.363 -1.189 1.00 25.00 H new ATOM 0 HD3 PRO A 11 -0.872 -8.175 0.533 1.00 25.00 H new ATOM 157 N VAL A 12 2.076 -3.790 -0.434 1.00 25.00 N ATOM 158 CA VAL A 12 2.830 -2.859 -1.252 1.00 25.00 C ATOM 159 C VAL A 12 3.739 -2.117 -0.297 1.00 25.00 C ATOM 160 O VAL A 12 3.510 -2.125 0.916 1.00 25.00 O ATOM 161 CB VAL A 12 1.900 -1.849 -1.993 1.00 25.00 C ATOM 162 CG1 VAL A 12 1.175 -2.527 -3.167 1.00 25.00 C ATOM 163 CG2 VAL A 12 0.871 -1.230 -1.036 1.00 25.00 C ATOM 0 H VAL A 12 1.840 -3.426 0.489 1.00 25.00 H new ATOM 0 HA VAL A 12 3.383 -3.392 -2.025 1.00 25.00 H new ATOM 0 HB VAL A 12 2.534 -1.052 -2.382 1.00 25.00 H new ATOM 0 HG11 VAL A 12 0.533 -1.801 -3.666 1.00 25.00 H new ATOM 0 HG12 VAL A 12 1.909 -2.910 -3.876 1.00 25.00 H new ATOM 0 HG13 VAL A 12 0.568 -3.351 -2.793 1.00 25.00 H new ATOM 0 HG21 VAL A 12 0.239 -0.531 -1.584 1.00 25.00 H new ATOM 0 HG22 VAL A 12 0.253 -2.019 -0.607 1.00 25.00 H new ATOM 0 HG23 VAL A 12 1.390 -0.700 -0.237 1.00 25.00 H new ATOM 173 N CYS A 13 4.757 -1.470 -0.833 1.00 25.00 N ATOM 174 CA CYS A 13 5.704 -0.737 -0.016 1.00 25.00 C ATOM 175 C CYS A 13 5.937 0.643 -0.618 1.00 25.00 C ATOM 176 O CYS A 13 6.163 0.784 -1.834 1.00 25.00 O ATOM 177 CB CYS A 13 6.998 -1.529 0.068 1.00 25.00 C ATOM 178 SG CYS A 13 8.269 -0.791 1.129 1.00 25.00 S ATOM 0 H CYS A 13 4.949 -1.438 -1.834 1.00 25.00 H new ATOM 0 HA CYS A 13 5.312 -0.602 0.992 1.00 25.00 H new ATOM 0 HB2 CYS A 13 6.772 -2.530 0.436 1.00 25.00 H new ATOM 0 HB3 CYS A 13 7.404 -1.643 -0.937 1.00 25.00 H new ATOM 183 N GLY A 14 5.833 1.658 0.225 1.00 25.00 N ATOM 184 CA GLY A 14 5.947 3.034 -0.229 1.00 25.00 C ATOM 185 C GLY A 14 7.375 3.475 -0.477 1.00 25.00 C ATOM 186 O GLY A 14 8.329 2.748 -0.198 1.00 25.00 O ATOM 0 H GLY A 14 5.670 1.555 1.227 1.00 25.00 H new ATOM 0 HA2 GLY A 14 5.374 3.153 -1.149 1.00 25.00 H new ATOM 0 HA3 GLY A 14 5.497 3.692 0.515 1.00 25.00 H new ATOM 190 N LYS A 15 7.527 4.688 -0.992 1.00 25.00 N ATOM 191 CA LYS A 15 8.853 5.269 -1.260 1.00 25.00 C ATOM 192 C LYS A 15 9.618 5.570 0.020 1.00 25.00 C ATOM 193 O LYS A 15 10.829 5.706 -0.003 1.00 25.00 O ATOM 194 CB LYS A 15 8.719 6.544 -2.099 1.00 25.00 C ATOM 195 CG LYS A 15 8.304 6.259 -3.536 1.00 25.00 C ATOM 196 CD LYS A 15 8.268 7.504 -4.393 1.00 25.00 C ATOM 197 CE LYS A 15 7.865 7.130 -5.818 1.00 25.00 C ATOM 198 NZ LYS A 15 7.901 8.315 -6.742 1.00 25.00 N ATOM 0 H LYS A 15 6.748 5.299 -1.237 1.00 25.00 H new ATOM 0 HA LYS A 15 9.421 4.525 -1.817 1.00 25.00 H new ATOM 0 HB2 LYS A 15 7.984 7.203 -1.637 1.00 25.00 H new ATOM 0 HB3 LYS A 15 9.670 7.077 -2.098 1.00 25.00 H new ATOM 0 HG2 LYS A 15 8.998 5.542 -3.974 1.00 25.00 H new ATOM 0 HG3 LYS A 15 7.319 5.793 -3.539 1.00 25.00 H new ATOM 0 HD2 LYS A 15 7.560 8.222 -3.980 1.00 25.00 H new ATOM 0 HD3 LYS A 15 9.246 7.986 -4.395 1.00 25.00 H new ATOM 0 HE2 LYS A 15 8.535 6.357 -6.193 1.00 25.00 H new ATOM 0 HE3 LYS A 15 6.861 6.706 -5.811 1.00 25.00 H new ATOM 0 HZ1 LYS A 15 7.621 8.018 -7.699 1.00 25.00 H new ATOM 0 HZ2 LYS A 15 7.242 9.043 -6.399 1.00 25.00 H new ATOM 0 HZ3 LYS A 15 8.865 8.705 -6.769 1.00 25.00 H new ATOM 212 N ASP A 16 8.910 5.632 1.135 1.00 25.00 N ATOM 213 CA ASP A 16 9.532 5.861 2.440 1.00 25.00 C ATOM 214 C ASP A 16 9.820 4.533 3.155 1.00 25.00 C ATOM 215 O ASP A 16 10.184 4.512 4.331 1.00 25.00 O ATOM 216 CB ASP A 16 8.630 6.739 3.309 1.00 25.00 C ATOM 217 CG ASP A 16 7.409 6.001 3.819 1.00 25.00 C ATOM 218 OD1 ASP A 16 6.955 5.020 3.173 1.00 25.00 O ATOM 219 OD2 ASP A 16 6.925 6.381 4.906 1.00 25.00 O ATOM 0 H ASP A 16 7.896 5.527 1.168 1.00 25.00 H new ATOM 0 HA ASP A 16 10.480 6.374 2.277 1.00 25.00 H new ATOM 0 HB2 ASP A 16 9.203 7.114 4.157 1.00 25.00 H new ATOM 0 HB3 ASP A 16 8.310 7.607 2.732 1.00 25.00 H new ATOM 224 N GLY A 17 9.665 3.432 2.429 1.00 25.00 N ATOM 225 CA GLY A 17 10.022 2.117 2.943 1.00 25.00 C ATOM 226 C GLY A 17 8.990 1.399 3.792 1.00 25.00 C ATOM 227 O GLY A 17 9.253 0.293 4.253 1.00 25.00 O ATOM 0 H GLY A 17 9.293 3.425 1.479 1.00 25.00 H new ATOM 0 HA2 GLY A 17 10.265 1.477 2.094 1.00 25.00 H new ATOM 0 HA3 GLY A 17 10.932 2.221 3.534 1.00 25.00 H new ATOM 231 N LYS A 18 7.830 1.992 4.039 1.00 25.00 N ATOM 232 CA LYS A 18 6.841 1.337 4.907 1.00 25.00 C ATOM 233 C LYS A 18 6.004 0.326 4.144 1.00 25.00 C ATOM 234 O LYS A 18 5.556 0.589 3.025 1.00 25.00 O ATOM 235 CB LYS A 18 5.908 2.363 5.556 1.00 25.00 C ATOM 236 CG LYS A 18 6.617 3.535 6.206 1.00 25.00 C ATOM 237 CD LYS A 18 7.485 3.191 7.408 1.00 25.00 C ATOM 238 CE LYS A 18 8.725 4.087 7.402 1.00 25.00 C ATOM 239 NZ LYS A 18 8.366 5.549 7.273 1.00 25.00 N ATOM 0 H LYS A 18 7.549 2.899 3.667 1.00 25.00 H new ATOM 0 HA LYS A 18 7.405 0.817 5.681 1.00 25.00 H new ATOM 0 HB2 LYS A 18 5.224 2.744 4.798 1.00 25.00 H new ATOM 0 HB3 LYS A 18 5.301 1.859 6.308 1.00 25.00 H new ATOM 0 HG2 LYS A 18 7.241 4.021 5.456 1.00 25.00 H new ATOM 0 HG3 LYS A 18 5.868 4.263 6.517 1.00 25.00 H new ATOM 0 HD2 LYS A 18 6.923 3.333 8.331 1.00 25.00 H new ATOM 0 HD3 LYS A 18 7.779 2.142 7.372 1.00 25.00 H new ATOM 0 HE2 LYS A 18 9.289 3.932 8.322 1.00 25.00 H new ATOM 0 HE3 LYS A 18 9.376 3.799 6.577 1.00 25.00 H new ATOM 0 HZ1 LYS A 18 9.215 6.130 7.425 1.00 25.00 H new ATOM 0 HZ2 LYS A 18 7.988 5.731 6.321 1.00 25.00 H new ATOM 0 HZ3 LYS A 18 7.647 5.794 7.983 1.00 25.00 H new ATOM 253 N THR A 19 5.768 -0.812 4.776 1.00 25.00 N ATOM 254 CA THR A 19 4.907 -1.855 4.228 1.00 25.00 C ATOM 255 C THR A 19 3.460 -1.548 4.581 1.00 25.00 C ATOM 256 O THR A 19 3.136 -1.323 5.746 1.00 25.00 O ATOM 257 CB THR A 19 5.259 -3.229 4.845 1.00 25.00 C ATOM 258 OG1 THR A 19 6.613 -3.549 4.532 1.00 25.00 O ATOM 259 CG2 THR A 19 4.370 -4.333 4.299 1.00 25.00 C ATOM 0 H THR A 19 6.168 -1.042 5.686 1.00 25.00 H new ATOM 0 HA THR A 19 5.051 -1.885 3.148 1.00 25.00 H new ATOM 0 HB THR A 19 5.108 -3.160 5.922 1.00 25.00 H new ATOM 0 HG1 THR A 19 6.942 -4.226 5.159 1.00 25.00 H new ATOM 0 HG21 THR A 19 4.647 -5.283 4.756 1.00 25.00 H new ATOM 0 HG22 THR A 19 3.329 -4.109 4.530 1.00 25.00 H new ATOM 0 HG23 THR A 19 4.495 -4.400 3.218 1.00 25.00 H new ATOM 267 N TYR A 20 2.589 -1.566 3.587 1.00 25.00 N ATOM 268 CA TYR A 20 1.160 -1.392 3.804 1.00 25.00 C ATOM 269 C TYR A 20 0.471 -2.689 3.423 1.00 25.00 C ATOM 270 O TYR A 20 0.847 -3.320 2.441 1.00 25.00 O ATOM 271 CB TYR A 20 0.644 -0.218 2.984 1.00 25.00 C ATOM 272 CG TYR A 20 1.252 1.084 3.446 1.00 25.00 C ATOM 273 CD1 TYR A 20 0.672 1.810 4.504 1.00 25.00 C ATOM 274 CD2 TYR A 20 2.428 1.583 2.856 1.00 25.00 C ATOM 275 CE1 TYR A 20 1.262 3.011 4.970 1.00 25.00 C ATOM 276 CE2 TYR A 20 3.018 2.787 3.315 1.00 25.00 C ATOM 277 CZ TYR A 20 2.433 3.483 4.373 1.00 25.00 C ATOM 278 OH TYR A 20 3.021 4.630 4.834 1.00 25.00 O ATOM 0 H TYR A 20 2.849 -1.701 2.610 1.00 25.00 H new ATOM 0 HA TYR A 20 0.950 -1.166 4.849 1.00 25.00 H new ATOM 0 HB2 TYR A 20 0.877 -0.377 1.931 1.00 25.00 H new ATOM 0 HB3 TYR A 20 -0.442 -0.164 3.066 1.00 25.00 H new ATOM 0 HD1 TYR A 20 -0.234 1.447 4.966 1.00 25.00 H new ATOM 0 HD2 TYR A 20 2.887 1.041 2.042 1.00 25.00 H new ATOM 0 HE1 TYR A 20 0.808 3.559 5.783 1.00 25.00 H new ATOM 0 HE2 TYR A 20 3.916 3.164 2.848 1.00 25.00 H new ATOM 0 HH TYR A 20 3.989 4.581 4.692 1.00 25.00 H new ATOM 288 N SER A 21 -0.497 -3.106 4.226 1.00 25.00 N ATOM 289 CA SER A 21 -1.175 -4.384 4.020 1.00 25.00 C ATOM 290 C SER A 21 -2.039 -4.377 2.768 1.00 25.00 C ATOM 291 O SER A 21 -1.918 -5.246 1.920 1.00 25.00 O ATOM 292 CB SER A 21 -2.048 -4.681 5.235 1.00 25.00 C ATOM 293 OG SER A 21 -2.670 -3.488 5.692 1.00 25.00 O ATOM 0 H SER A 21 -0.834 -2.577 5.031 1.00 25.00 H new ATOM 0 HA SER A 21 -0.414 -5.154 3.891 1.00 25.00 H new ATOM 0 HB2 SER A 21 -2.806 -5.420 4.976 1.00 25.00 H new ATOM 0 HB3 SER A 21 -1.442 -5.113 6.031 1.00 25.00 H new ATOM 0 HG SER A 21 -3.230 -3.689 6.471 1.00 25.00 H new ATOM 299 N ASN A 22 -2.941 -3.414 2.678 1.00 25.00 N ATOM 300 CA ASN A 22 -3.745 -3.234 1.470 1.00 25.00 C ATOM 301 C ASN A 22 -3.279 -1.971 0.768 1.00 25.00 C ATOM 302 O ASN A 22 -2.698 -1.077 1.394 1.00 25.00 O ATOM 303 CB ASN A 22 -5.244 -3.140 1.756 1.00 25.00 C ATOM 304 CG ASN A 22 -5.727 -4.172 2.754 1.00 25.00 C ATOM 305 OD1 ASN A 22 -5.202 -5.263 2.845 1.00 25.00 O ATOM 306 ND2 ASN A 22 -6.725 -3.817 3.514 1.00 25.00 N ATOM 0 H ASN A 22 -3.138 -2.744 3.422 1.00 25.00 H new ATOM 0 HA ASN A 22 -3.604 -4.113 0.841 1.00 25.00 H new ATOM 0 HB2 ASN A 22 -5.473 -2.144 2.134 1.00 25.00 H new ATOM 0 HB3 ASN A 22 -5.794 -3.262 0.823 1.00 25.00 H new ATOM 0 HD21 ASN A 22 -7.089 -4.464 4.213 1.00 25.00 H new ATOM 0 HD22 ASN A 22 -7.142 -2.892 3.410 1.00 25.00 H new ATOM 313 N LEU A 23 -3.641 -1.839 -0.496 1.00 25.00 N ATOM 314 CA LEU A 23 -3.311 -0.646 -1.270 1.00 25.00 C ATOM 315 C LEU A 23 -4.029 0.585 -0.716 1.00 25.00 C ATOM 316 O LEU A 23 -3.503 1.682 -0.778 1.00 25.00 O ATOM 317 CB LEU A 23 -3.700 -0.874 -2.735 1.00 25.00 C ATOM 318 CG LEU A 23 -3.327 0.216 -3.757 1.00 25.00 C ATOM 319 CD1 LEU A 23 -1.820 0.475 -3.800 1.00 25.00 C ATOM 320 CD2 LEU A 23 -3.810 -0.220 -5.139 1.00 25.00 C ATOM 0 H LEU A 23 -4.166 -2.544 -1.014 1.00 25.00 H new ATOM 0 HA LEU A 23 -2.239 -0.464 -1.199 1.00 25.00 H new ATOM 0 HB2 LEU A 23 -3.243 -1.808 -3.061 1.00 25.00 H new ATOM 0 HB3 LEU A 23 -4.780 -1.016 -2.776 1.00 25.00 H new ATOM 0 HG LEU A 23 -3.808 1.146 -3.453 1.00 25.00 H new ATOM 0 HD11 LEU A 23 -1.605 1.251 -4.535 1.00 25.00 H new ATOM 0 HD12 LEU A 23 -1.479 0.801 -2.817 1.00 25.00 H new ATOM 0 HD13 LEU A 23 -1.301 -0.442 -4.079 1.00 25.00 H new ATOM 0 HD21 LEU A 23 -3.552 0.544 -5.872 1.00 25.00 H new ATOM 0 HD22 LEU A 23 -3.332 -1.161 -5.411 1.00 25.00 H new ATOM 0 HD23 LEU A 23 -4.892 -0.355 -5.121 1.00 25.00 H new ATOM 332 N CYS A 24 -5.206 0.420 -0.127 1.00 25.00 N ATOM 333 CA CYS A 24 -5.888 1.578 0.456 1.00 25.00 C ATOM 334 C CYS A 24 -5.144 2.171 1.644 1.00 25.00 C ATOM 335 O CYS A 24 -5.268 3.360 1.905 1.00 25.00 O ATOM 336 CB CYS A 24 -7.324 1.249 0.864 1.00 25.00 C ATOM 337 SG CYS A 24 -8.476 1.026 -0.523 1.00 25.00 S ATOM 0 H CYS A 24 -5.698 -0.469 -0.039 1.00 25.00 H new ATOM 0 HA CYS A 24 -5.906 2.328 -0.335 1.00 25.00 H new ATOM 0 HB2 CYS A 24 -7.317 0.338 1.463 1.00 25.00 H new ATOM 0 HB3 CYS A 24 -7.698 2.049 1.504 1.00 25.00 H new ATOM 342 N TRP A 25 -4.347 1.385 2.347 1.00 25.00 N ATOM 343 CA TRP A 25 -3.568 1.931 3.457 1.00 25.00 C ATOM 344 C TRP A 25 -2.393 2.740 2.911 1.00 25.00 C ATOM 345 O TRP A 25 -2.056 3.791 3.446 1.00 25.00 O ATOM 346 CB TRP A 25 -3.093 0.818 4.386 1.00 25.00 C ATOM 347 CG TRP A 25 -4.238 0.122 5.055 1.00 25.00 C ATOM 348 CD1 TRP A 25 -4.622 -1.168 4.902 1.00 25.00 C ATOM 349 CD2 TRP A 25 -5.173 0.687 5.999 1.00 25.00 C ATOM 350 NE1 TRP A 25 -5.712 -1.466 5.663 1.00 25.00 N ATOM 351 CE2 TRP A 25 -6.091 -0.347 6.351 1.00 25.00 C ATOM 352 CE3 TRP A 25 -5.330 1.961 6.583 1.00 25.00 C ATOM 353 CZ2 TRP A 25 -7.153 -0.140 7.252 1.00 25.00 C ATOM 354 CZ3 TRP A 25 -6.400 2.176 7.488 1.00 25.00 C ATOM 355 CH2 TRP A 25 -7.303 1.119 7.809 1.00 25.00 C ATOM 0 H TRP A 25 -4.220 0.387 2.179 1.00 25.00 H new ATOM 0 HA TRP A 25 -4.202 2.595 4.045 1.00 25.00 H new ATOM 0 HB2 TRP A 25 -2.511 0.094 3.817 1.00 25.00 H new ATOM 0 HB3 TRP A 25 -2.430 1.236 5.143 1.00 25.00 H new ATOM 0 HD1 TRP A 25 -4.124 -1.875 4.255 1.00 25.00 H new ATOM 0 HE1 TRP A 25 -6.171 -2.376 5.712 1.00 25.00 H new ATOM 0 HE3 TRP A 25 -4.645 2.761 6.344 1.00 25.00 H new ATOM 0 HZ2 TRP A 25 -7.832 -0.942 7.502 1.00 25.00 H new ATOM 0 HZ3 TRP A 25 -6.533 3.149 7.938 1.00 25.00 H new ATOM 0 HH2 TRP A 25 -8.115 1.303 8.496 1.00 25.00 H new ATOM 366 N LEU A 26 -1.845 2.294 1.789 1.00 25.00 N ATOM 367 CA LEU A 26 -0.794 3.039 1.085 1.00 25.00 C ATOM 368 C LEU A 26 -1.383 4.365 0.603 1.00 25.00 C ATOM 369 O LEU A 26 -0.791 5.428 0.773 1.00 25.00 O ATOM 370 CB LEU A 26 -0.283 2.187 -0.094 1.00 25.00 C ATOM 371 CG LEU A 26 0.820 2.679 -1.052 1.00 25.00 C ATOM 372 CD1 LEU A 26 0.312 3.694 -2.075 1.00 25.00 C ATOM 373 CD2 LEU A 26 2.000 3.227 -0.309 1.00 25.00 C ATOM 0 H LEU A 26 -2.108 1.417 1.340 1.00 25.00 H new ATOM 0 HA LEU A 26 0.049 3.250 1.743 1.00 25.00 H new ATOM 0 HB2 LEU A 26 0.068 1.246 0.330 1.00 25.00 H new ATOM 0 HB3 LEU A 26 -1.151 1.954 -0.711 1.00 25.00 H new ATOM 0 HG LEU A 26 1.143 1.798 -1.607 1.00 25.00 H new ATOM 0 HD11 LEU A 26 1.134 4.003 -2.721 1.00 25.00 H new ATOM 0 HD12 LEU A 26 -0.473 3.240 -2.679 1.00 25.00 H new ATOM 0 HD13 LEU A 26 -0.088 4.565 -1.556 1.00 25.00 H new ATOM 0 HD21 LEU A 26 2.754 3.563 -1.021 1.00 25.00 H new ATOM 0 HD22 LEU A 26 1.683 4.068 0.308 1.00 25.00 H new ATOM 0 HD23 LEU A 26 2.422 2.449 0.327 1.00 25.00 H new ATOM 385 N ASN A 27 -2.578 4.288 0.035 1.00 25.00 N ATOM 386 CA ASN A 27 -3.271 5.462 -0.493 1.00 25.00 C ATOM 387 C ASN A 27 -3.585 6.476 0.609 1.00 25.00 C ATOM 388 O ASN A 27 -3.439 7.672 0.407 1.00 25.00 O ATOM 389 CB ASN A 27 -4.576 5.017 -1.170 1.00 25.00 C ATOM 390 CG ASN A 27 -5.013 5.948 -2.282 1.00 25.00 C ATOM 391 OD1 ASN A 27 -5.402 5.492 -3.340 1.00 25.00 O ATOM 392 ND2 ASN A 27 -4.965 7.232 -2.052 1.00 25.00 N ATOM 0 H ASN A 27 -3.095 3.416 -0.074 1.00 25.00 H new ATOM 0 HA ASN A 27 -2.615 5.947 -1.216 1.00 25.00 H new ATOM 0 HB2 ASN A 27 -4.445 4.013 -1.574 1.00 25.00 H new ATOM 0 HB3 ASN A 27 -5.366 4.959 -0.421 1.00 25.00 H new ATOM 0 HD21 ASN A 27 -5.260 7.891 -2.773 1.00 25.00 H new ATOM 0 HD22 ASN A 27 -4.633 7.577 -1.151 1.00 25.00 H new ATOM 399 N GLU A 28 -4.021 5.996 1.765 1.00 25.00 N ATOM 400 CA GLU A 28 -4.364 6.877 2.887 1.00 25.00 C ATOM 401 C GLU A 28 -3.130 7.578 3.444 1.00 25.00 C ATOM 402 O GLU A 28 -3.208 8.715 3.883 1.00 25.00 O ATOM 403 CB GLU A 28 -5.036 6.072 4.002 1.00 25.00 C ATOM 404 CG GLU A 28 -6.498 5.754 3.719 1.00 25.00 C ATOM 405 CD GLU A 28 -7.031 4.667 4.605 1.00 25.00 C ATOM 406 OE1 GLU A 28 -6.831 3.479 4.128 1.00 25.00 O ATOM 407 OE2 GLU A 28 -7.592 4.869 5.639 1.00 25.00 O ATOM 0 H GLU A 28 -4.148 5.002 1.957 1.00 25.00 H new ATOM 0 HA GLU A 28 -5.051 7.636 2.513 1.00 25.00 H new ATOM 0 HB2 GLU A 28 -4.490 5.140 4.147 1.00 25.00 H new ATOM 0 HB3 GLU A 28 -4.967 6.630 4.936 1.00 25.00 H new ATOM 0 HG2 GLU A 28 -7.096 6.655 3.855 1.00 25.00 H new ATOM 0 HG3 GLU A 28 -6.606 5.455 2.677 1.00 25.00 H new ATOM 414 N ALA A 29 -1.992 6.899 3.410 1.00 25.00 N ATOM 415 CA ALA A 29 -0.744 7.484 3.891 1.00 25.00 C ATOM 416 C ALA A 29 -0.178 8.487 2.872 1.00 25.00 C ATOM 417 O ALA A 29 0.653 9.324 3.210 1.00 25.00 O ATOM 418 CB ALA A 29 0.258 6.376 4.170 1.00 25.00 C ATOM 0 H ALA A 29 -1.905 5.946 3.056 1.00 25.00 H new ATOM 0 HA ALA A 29 -0.941 8.029 4.814 1.00 25.00 H new ATOM 0 HB1 ALA A 29 1.191 6.811 4.529 1.00 25.00 H new ATOM 0 HB2 ALA A 29 -0.145 5.704 4.928 1.00 25.00 H new ATOM 0 HB3 ALA A 29 0.448 5.818 3.253 1.00 25.00 H new ATOM 424 N GLY A 30 -0.635 8.394 1.631 1.00 25.00 N ATOM 425 CA GLY A 30 -0.238 9.340 0.597 1.00 25.00 C ATOM 426 C GLY A 30 1.146 9.113 0.020 1.00 25.00 C ATOM 427 O GLY A 30 1.646 9.938 -0.745 1.00 25.00 O ATOM 0 H GLY A 30 -1.282 7.672 1.315 1.00 25.00 H new ATOM 0 HA2 GLY A 30 -0.965 9.296 -0.214 1.00 25.00 H new ATOM 0 HA3 GLY A 30 -0.282 10.348 1.011 1.00 25.00 H new ATOM 431 N VAL A 31 1.787 8.013 0.380 1.00 25.00 N ATOM 432 CA VAL A 31 3.118 7.728 -0.114 1.00 25.00 C ATOM 433 C VAL A 31 3.007 7.219 -1.527 1.00 25.00 C ATOM 434 O VAL A 31 2.124 6.439 -1.863 1.00 25.00 O ATOM 435 CB VAL A 31 3.862 6.637 0.707 1.00 25.00 C ATOM 436 CG1 VAL A 31 5.356 6.971 0.782 1.00 25.00 C ATOM 437 CG2 VAL A 31 3.284 6.500 2.107 1.00 25.00 C ATOM 0 H VAL A 31 1.406 7.307 1.010 1.00 25.00 H new ATOM 0 HA VAL A 31 3.684 8.656 -0.038 1.00 25.00 H new ATOM 0 HB VAL A 31 3.728 5.682 0.199 1.00 25.00 H new ATOM 0 HG11 VAL A 31 5.872 6.203 1.358 1.00 25.00 H new ATOM 0 HG12 VAL A 31 5.771 7.009 -0.225 1.00 25.00 H new ATOM 0 HG13 VAL A 31 5.489 7.939 1.266 1.00 25.00 H new ATOM 0 HG21 VAL A 31 3.829 5.729 2.652 1.00 25.00 H new ATOM 0 HG22 VAL A 31 3.377 7.450 2.633 1.00 25.00 H new ATOM 0 HG23 VAL A 31 2.232 6.223 2.041 1.00 25.00 H new ATOM 447 N GLY A 32 3.953 7.626 -2.345 1.00 25.00 N ATOM 448 CA GLY A 32 4.038 7.093 -3.687 1.00 25.00 C ATOM 449 C GLY A 32 4.438 5.635 -3.586 1.00 25.00 C ATOM 450 O GLY A 32 5.163 5.249 -2.666 1.00 25.00 O ATOM 0 H GLY A 32 4.666 8.316 -2.109 1.00 25.00 H new ATOM 0 HA2 GLY A 32 3.080 7.191 -4.198 1.00 25.00 H new ATOM 0 HA3 GLY A 32 4.770 7.649 -4.273 1.00 25.00 H new ATOM 454 N LEU A 33 3.983 4.827 -4.527 1.00 25.00 N ATOM 455 CA LEU A 33 4.337 3.413 -4.569 1.00 25.00 C ATOM 456 C LEU A 33 5.803 3.280 -4.968 1.00 25.00 C ATOM 457 O LEU A 33 6.275 4.024 -5.830 1.00 25.00 O ATOM 458 CB LEU A 33 3.460 2.705 -5.612 1.00 25.00 C ATOM 459 CG LEU A 33 3.665 1.192 -5.798 1.00 25.00 C ATOM 460 CD1 LEU A 33 3.294 0.439 -4.536 1.00 25.00 C ATOM 461 CD2 LEU A 33 2.818 0.694 -6.965 1.00 25.00 C ATOM 0 H LEU A 33 3.363 5.126 -5.279 1.00 25.00 H new ATOM 0 HA LEU A 33 4.179 2.961 -3.590 1.00 25.00 H new ATOM 0 HB2 LEU A 33 2.417 2.873 -5.345 1.00 25.00 H new ATOM 0 HB3 LEU A 33 3.625 3.188 -6.575 1.00 25.00 H new ATOM 0 HG LEU A 33 4.719 1.011 -6.011 1.00 25.00 H new ATOM 0 HD11 LEU A 33 3.447 -0.629 -4.691 1.00 25.00 H new ATOM 0 HD12 LEU A 33 3.921 0.779 -3.712 1.00 25.00 H new ATOM 0 HD13 LEU A 33 2.247 0.624 -4.296 1.00 25.00 H new ATOM 0 HD21 LEU A 33 2.968 -0.378 -7.092 1.00 25.00 H new ATOM 0 HD22 LEU A 33 1.766 0.892 -6.761 1.00 25.00 H new ATOM 0 HD23 LEU A 33 3.115 1.212 -7.877 1.00 25.00 H new ATOM 473 N ASP A 34 6.506 2.320 -4.384 1.00 25.00 N ATOM 474 CA ASP A 34 7.873 2.017 -4.810 1.00 25.00 C ATOM 475 C ASP A 34 8.022 0.539 -5.140 1.00 25.00 C ATOM 476 O ASP A 34 8.401 0.184 -6.249 1.00 25.00 O ATOM 477 CB ASP A 34 8.878 2.421 -3.733 1.00 25.00 C ATOM 478 CG ASP A 34 10.248 2.670 -4.294 1.00 25.00 C ATOM 479 OD1 ASP A 34 10.784 1.639 -4.840 1.00 25.00 O ATOM 480 OD2 ASP A 34 10.794 3.728 -4.260 1.00 25.00 O ATOM 0 H ASP A 34 6.160 1.740 -3.620 1.00 25.00 H new ATOM 0 HA ASP A 34 8.079 2.595 -5.711 1.00 25.00 H new ATOM 0 HB2 ASP A 34 8.525 3.321 -3.230 1.00 25.00 H new ATOM 0 HB3 ASP A 34 8.934 1.636 -2.979 1.00 25.00 H new ATOM 485 N HIS A 35 7.736 -0.322 -4.174 1.00 25.00 N ATOM 486 CA HIS A 35 7.806 -1.766 -4.394 1.00 25.00 C ATOM 487 C HIS A 35 6.408 -2.353 -4.342 1.00 25.00 C ATOM 488 O HIS A 35 5.551 -1.841 -3.625 1.00 25.00 O ATOM 489 CB HIS A 35 8.697 -2.440 -3.345 1.00 25.00 C ATOM 490 CG HIS A 35 9.918 -1.647 -2.993 1.00 25.00 C ATOM 491 ND1 HIS A 35 10.205 -0.858 -1.924 1.00 25.00 N flip ATOM 492 CD2 HIS A 35 11.066 -1.594 -3.789 1.00 25.00 C flip ATOM 493 CE1 HIS A 35 11.464 -0.369 -2.070 1.00 25.00 C flip ATOM 494 NE2 HIS A 35 11.964 -0.819 -3.189 1.00 25.00 N flip ATOM 0 H HIS A 35 7.454 -0.051 -3.232 1.00 25.00 H new ATOM 0 HA HIS A 35 8.244 -1.947 -5.375 1.00 25.00 H new ATOM 0 HB2 HIS A 35 8.113 -2.611 -2.441 1.00 25.00 H new ATOM 0 HB3 HIS A 35 9.004 -3.418 -3.716 1.00 25.00 H new ATOM 0 HD1 HIS A 35 9.579 -0.665 -1.142 1.00 25.00 H new ATOM 0 HD2 HIS A 35 11.201 -2.099 -4.734 1.00 25.00 H new ATOM 0 HE1 HIS A 35 11.969 0.285 -1.374 1.00 25.00 H new ATOM 502 N GLU A 36 6.205 -3.466 -5.021 1.00 25.00 N ATOM 503 CA GLU A 36 4.988 -4.247 -4.856 1.00 25.00 C ATOM 504 C GLU A 36 5.440 -5.392 -3.969 1.00 25.00 C ATOM 505 O GLU A 36 6.591 -5.813 -4.062 1.00 25.00 O ATOM 506 CB GLU A 36 4.463 -4.752 -6.201 1.00 25.00 C ATOM 507 CG GLU A 36 3.973 -3.628 -7.114 1.00 25.00 C ATOM 508 CD GLU A 36 3.400 -4.141 -8.405 1.00 25.00 C ATOM 509 OE1 GLU A 36 3.310 -5.300 -8.683 1.00 25.00 O ATOM 510 OE2 GLU A 36 3.015 -3.209 -9.202 1.00 25.00 O ATOM 0 H GLU A 36 6.867 -3.852 -5.694 1.00 25.00 H new ATOM 0 HA GLU A 36 4.163 -3.675 -4.430 1.00 25.00 H new ATOM 0 HB2 GLU A 36 5.253 -5.305 -6.708 1.00 25.00 H new ATOM 0 HB3 GLU A 36 3.646 -5.452 -6.026 1.00 25.00 H new ATOM 0 HG2 GLU A 36 3.215 -3.044 -6.591 1.00 25.00 H new ATOM 0 HG3 GLU A 36 4.802 -2.954 -7.331 1.00 25.00 H new ATOM 517 N GLY A 37 4.577 -5.840 -3.074 1.00 25.00 N ATOM 518 CA GLY A 37 4.969 -6.822 -2.081 1.00 25.00 C ATOM 519 C GLY A 37 5.439 -6.102 -0.833 1.00 25.00 C ATOM 520 O GLY A 37 5.553 -4.874 -0.816 1.00 25.00 O ATOM 0 H GLY A 37 3.604 -5.540 -3.015 1.00 25.00 H new ATOM 0 HA2 GLY A 37 4.129 -7.475 -1.845 1.00 25.00 H new ATOM 0 HA3 GLY A 37 5.765 -7.456 -2.472 1.00 25.00 H new ATOM 524 N GLU A 38 5.670 -6.858 0.227 1.00 25.00 N ATOM 525 CA GLU A 38 6.103 -6.283 1.498 1.00 25.00 C ATOM 526 C GLU A 38 7.566 -5.826 1.456 1.00 25.00 C ATOM 527 O GLU A 38 8.353 -6.309 0.649 1.00 25.00 O ATOM 528 CB GLU A 38 5.948 -7.324 2.614 1.00 25.00 C ATOM 529 CG GLU A 38 4.520 -7.845 2.776 1.00 25.00 C ATOM 530 CD GLU A 38 4.380 -8.792 3.928 1.00 25.00 C ATOM 531 OE1 GLU A 38 4.622 -9.958 3.861 1.00 25.00 O ATOM 532 OE2 GLU A 38 3.951 -8.236 5.005 1.00 25.00 O ATOM 0 H GLU A 38 5.566 -7.873 0.237 1.00 25.00 H new ATOM 0 HA GLU A 38 5.477 -5.412 1.689 1.00 25.00 H new ATOM 0 HB2 GLU A 38 6.611 -8.165 2.409 1.00 25.00 H new ATOM 0 HB3 GLU A 38 6.274 -6.884 3.557 1.00 25.00 H new ATOM 0 HG2 GLU A 38 3.844 -7.002 2.919 1.00 25.00 H new ATOM 0 HG3 GLU A 38 4.214 -8.347 1.858 1.00 25.00 H new ATOM 539 N CYS A 39 7.923 -4.959 2.391 1.00 25.00 N ATOM 540 CA CYS A 39 9.312 -4.571 2.635 1.00 25.00 C ATOM 541 C CYS A 39 9.694 -5.182 3.976 1.00 25.00 C ATOM 542 O CYS A 39 8.814 -5.571 4.756 1.00 25.00 O ATOM 543 CB CYS A 39 9.460 -3.047 2.731 1.00 25.00 C ATOM 544 SG CYS A 39 9.707 -2.211 1.137 1.00 25.00 S ATOM 0 H CYS A 39 7.255 -4.499 3.009 1.00 25.00 H new ATOM 0 HA CYS A 39 9.946 -4.915 1.818 1.00 25.00 H new ATOM 0 HB2 CYS A 39 8.569 -2.638 3.207 1.00 25.00 H new ATOM 0 HB3 CYS A 39 10.304 -2.817 3.382 1.00 25.00 H new ATOM 549 N LEU A 40 10.990 -5.228 4.244 1.00 25.00 N ATOM 550 CA LEU A 40 11.539 -5.716 5.500 1.00 25.00 C ATOM 551 C LEU A 40 12.764 -4.851 5.731 1.00 25.00 C ATOM 552 O LEU A 40 13.387 -4.517 4.696 1.00 25.00 O ATOM 553 CB LEU A 40 11.930 -7.197 5.376 1.00 25.00 C ATOM 554 CG LEU A 40 12.577 -7.832 6.616 1.00 25.00 C ATOM 555 CD1 LEU A 40 11.632 -7.810 7.817 1.00 25.00 C ATOM 556 CD2 LEU A 40 12.969 -9.270 6.291 1.00 25.00 C ATOM 557 OXT LEU A 40 13.035 -4.448 6.875 1.00 25.00 O ATOM 0 H LEU A 40 11.703 -4.921 3.582 1.00 25.00 H new ATOM 0 HA LEU A 40 10.827 -5.655 6.323 1.00 25.00 H new ATOM 0 HB2 LEU A 40 11.036 -7.768 5.125 1.00 25.00 H new ATOM 0 HB3 LEU A 40 12.620 -7.301 4.538 1.00 25.00 H new ATOM 0 HG LEU A 40 13.460 -7.251 6.881 1.00 25.00 H new ATOM 0 HD11 LEU A 40 12.124 -8.267 8.675 1.00 25.00 H new ATOM 0 HD12 LEU A 40 11.371 -6.779 8.055 1.00 25.00 H new ATOM 0 HD13 LEU A 40 10.727 -8.368 7.578 1.00 25.00 H new ATOM 0 HD21 LEU A 40 13.429 -9.728 7.166 1.00 25.00 H new ATOM 0 HD22 LEU A 40 12.080 -9.835 6.011 1.00 25.00 H new ATOM 0 HD23 LEU A 40 13.678 -9.276 5.463 1.00 25.00 H new TER 569 LEU A 40