USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 185 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 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= -3.99! USER MOD Single : A 9 GLN : amide:sc= -0.284 K(o=-0.28,f=-4.2!) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc= -1.89 K(o=-1.9,f=-0.59) USER MOD Single : A 13 ASN : amide:sc= -1.35 K(o=-1.3,f=-2.3!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -123:sc= -0.27 (180deg=-1.38) USER MOD Single : A 23 HIS : no HD1:sc= -0.509 X(o=-0.51,f=-0.87) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -7.904 -3.369 -5.335 1.00 1.00 N ATOM 2 CA ASP A 1 -7.463 -4.167 -4.162 1.00 1.00 C ATOM 3 C ASP A 1 -7.876 -3.496 -2.853 1.00 1.00 C ATOM 4 O ASP A 1 -7.862 -2.270 -2.745 1.00 1.00 O ATOM 5 CB ASP A 1 -5.942 -4.317 -4.222 1.00 1.00 C ATOM 6 CG ASP A 1 -5.480 -5.698 -3.800 1.00 1.00 C ATOM 7 OD1 ASP A 1 -5.704 -6.659 -4.565 1.00 1.00 O ATOM 8 OD2 ASP A 1 -4.894 -5.819 -2.704 1.00 1.00 O ATOM 0 H1 ASP A 1 -7.611 -3.847 -6.211 1.00 1.00 H new ATOM 0 H2 ASP A 1 -8.940 -3.276 -5.322 1.00 1.00 H new ATOM 0 H3 ASP A 1 -7.471 -2.424 -5.295 1.00 1.00 H new ATOM 0 HA ASP A 1 -7.940 -5.147 -4.193 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -5.600 -4.117 -5.237 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -5.480 -3.570 -3.577 1.00 1.00 H new ATOM 15 N PRO A 2 -8.248 -4.294 -1.835 1.00 1.00 N ATOM 16 CA PRO A 2 -8.664 -3.765 -0.533 1.00 1.00 C ATOM 17 C PRO A 2 -7.500 -3.160 0.243 1.00 1.00 C ATOM 18 O PRO A 2 -7.610 -2.060 0.781 1.00 1.00 O ATOM 19 CB PRO A 2 -9.213 -4.994 0.193 1.00 1.00 C ATOM 20 CG PRO A 2 -8.515 -6.150 -0.437 1.00 1.00 C ATOM 21 CD PRO A 2 -8.293 -5.768 -1.875 1.00 1.00 C ATOM 0 HA PRO A 2 -9.389 -2.957 -0.634 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -9.011 -4.945 1.263 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -10.294 -5.073 0.076 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -7.568 -6.354 0.063 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -9.116 -7.056 -0.363 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -7.365 -6.188 -2.263 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -9.098 -6.128 -2.515 1.00 1.00 H new ATOM 29 N CYS A 3 -6.387 -3.886 0.294 1.00 1.00 N ATOM 30 CA CYS A 3 -5.192 -3.423 1.002 1.00 1.00 C ATOM 31 C CYS A 3 -4.896 -1.962 0.678 1.00 1.00 C ATOM 32 O CYS A 3 -4.938 -1.089 1.553 1.00 1.00 O ATOM 33 CB CYS A 3 -3.994 -4.292 0.614 1.00 1.00 C ATOM 34 SG CYS A 3 -2.487 -3.980 1.591 1.00 1.00 S ATOM 0 H CYS A 3 -6.285 -4.800 -0.147 1.00 1.00 H new ATOM 0 HA CYS A 3 -5.374 -3.506 2.074 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.271 -5.341 0.722 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -3.769 -4.129 -0.440 1.00 1.00 H new ATOM 39 N TYR A 4 -4.607 -1.703 -0.590 1.00 1.00 N ATOM 40 CA TYR A 4 -4.313 -0.359 -1.037 1.00 1.00 C ATOM 41 C TYR A 4 -5.467 0.569 -0.711 1.00 1.00 C ATOM 42 O TYR A 4 -5.280 1.603 -0.083 1.00 1.00 O ATOM 43 CB TYR A 4 -4.055 -0.351 -2.533 1.00 1.00 C ATOM 44 CG TYR A 4 -3.248 0.842 -2.987 1.00 1.00 C ATOM 45 CD1 TYR A 4 -1.890 0.925 -2.711 1.00 1.00 C ATOM 46 CD2 TYR A 4 -3.843 1.890 -3.676 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.146 2.017 -3.110 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.106 2.986 -4.082 1.00 1.00 C ATOM 49 CZ TYR A 4 -1.757 3.045 -3.795 1.00 1.00 C ATOM 50 OH TYR A 4 -1.024 4.137 -4.198 1.00 1.00 O ATOM 0 H TYR A 4 -4.571 -2.410 -1.324 1.00 1.00 H new ATOM 0 HA TYR A 4 -3.420 -0.009 -0.519 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -3.529 -1.265 -2.810 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -5.009 -0.359 -3.061 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -1.407 0.121 -2.175 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -4.899 1.848 -3.898 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -0.090 2.066 -2.887 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -3.583 3.792 -4.621 1.00 1.00 H new ATOM 0 HH TYR A 4 -1.608 4.768 -4.668 1.00 1.00 H new ATOM 60 N GLU A 5 -6.663 0.184 -1.134 1.00 1.00 N ATOM 61 CA GLU A 5 -7.857 0.978 -0.879 1.00 1.00 C ATOM 62 C GLU A 5 -7.930 1.370 0.596 1.00 1.00 C ATOM 63 O GLU A 5 -8.363 2.473 0.935 1.00 1.00 O ATOM 64 CB GLU A 5 -9.103 0.188 -1.297 1.00 1.00 C ATOM 65 CG GLU A 5 -10.385 0.660 -0.638 1.00 1.00 C ATOM 66 CD GLU A 5 -11.624 0.231 -1.398 1.00 1.00 C ATOM 67 OE1 GLU A 5 -12.074 -0.918 -1.202 1.00 1.00 O ATOM 68 OE2 GLU A 5 -12.147 1.043 -2.191 1.00 1.00 O ATOM 0 H GLU A 5 -6.832 -0.675 -1.657 1.00 1.00 H new ATOM 0 HA GLU A 5 -7.811 1.894 -1.469 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -9.217 0.256 -2.379 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -8.950 -0.864 -1.058 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -10.433 0.268 0.378 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -10.370 1.747 -0.560 1.00 1.00 H new ATOM 75 N VAL A 6 -7.483 0.471 1.469 1.00 1.00 N ATOM 76 CA VAL A 6 -7.479 0.744 2.898 1.00 1.00 C ATOM 77 C VAL A 6 -6.485 1.853 3.201 1.00 1.00 C ATOM 78 O VAL A 6 -6.811 2.830 3.876 1.00 1.00 O ATOM 79 CB VAL A 6 -7.118 -0.511 3.722 1.00 1.00 C ATOM 80 CG1 VAL A 6 -7.103 -0.195 5.213 1.00 1.00 C ATOM 81 CG2 VAL A 6 -8.087 -1.646 3.420 1.00 1.00 C ATOM 0 H VAL A 6 -7.121 -0.447 1.211 1.00 1.00 H new ATOM 0 HA VAL A 6 -8.485 1.052 3.181 1.00 1.00 H new ATOM 0 HB VAL A 6 -6.116 -0.831 3.435 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -6.846 -1.094 5.773 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -6.364 0.581 5.413 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -8.088 0.155 5.521 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -7.817 -2.522 4.010 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -9.101 -1.336 3.674 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -8.038 -1.894 2.360 1.00 1.00 H new ATOM 91 N CYS A 7 -5.278 1.702 2.671 1.00 1.00 N ATOM 92 CA CYS A 7 -4.234 2.706 2.858 1.00 1.00 C ATOM 93 C CYS A 7 -4.696 4.049 2.306 1.00 1.00 C ATOM 94 O CYS A 7 -4.575 5.086 2.958 1.00 1.00 O ATOM 95 CB CYS A 7 -2.955 2.273 2.142 1.00 1.00 C ATOM 96 SG CYS A 7 -1.423 2.745 3.002 1.00 1.00 S ATOM 0 H CYS A 7 -4.997 0.898 2.110 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.032 2.805 3.925 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -2.970 1.190 2.018 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -2.946 2.708 1.143 1.00 1.00 H new ATOM 101 N LEU A 8 -5.228 4.003 1.091 1.00 1.00 N ATOM 102 CA LEU A 8 -5.727 5.184 0.403 1.00 1.00 C ATOM 103 C LEU A 8 -6.733 5.939 1.267 1.00 1.00 C ATOM 104 O LEU A 8 -6.627 7.153 1.442 1.00 1.00 O ATOM 105 CB LEU A 8 -6.377 4.768 -0.922 1.00 1.00 C ATOM 106 CG LEU A 8 -5.427 4.703 -2.122 1.00 1.00 C ATOM 107 CD1 LEU A 8 -6.205 4.432 -3.401 1.00 1.00 C ATOM 108 CD2 LEU A 8 -4.624 5.992 -2.246 1.00 1.00 C ATOM 0 H LEU A 8 -5.325 3.141 0.554 1.00 1.00 H new ATOM 0 HA LEU A 8 -4.888 5.851 0.205 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -6.838 3.789 -0.791 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.179 5.470 -1.151 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.728 3.882 -1.962 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.515 4.389 -4.244 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.730 3.481 -3.313 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -6.927 5.232 -3.564 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -3.956 5.923 -3.105 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -5.304 6.833 -2.382 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -4.036 6.143 -1.341 1.00 1.00 H new ATOM 120 N GLN A 9 -7.707 5.213 1.806 1.00 1.00 N ATOM 121 CA GLN A 9 -8.729 5.819 2.652 1.00 1.00 C ATOM 122 C GLN A 9 -8.104 6.439 3.895 1.00 1.00 C ATOM 123 O GLN A 9 -8.413 7.572 4.262 1.00 1.00 O ATOM 124 CB GLN A 9 -9.772 4.775 3.055 1.00 1.00 C ATOM 125 CG GLN A 9 -10.727 4.406 1.933 1.00 1.00 C ATOM 126 CD GLN A 9 -11.594 3.211 2.274 1.00 1.00 C ATOM 127 OE1 GLN A 9 -11.446 2.135 1.695 1.00 1.00 O ATOM 128 NE2 GLN A 9 -12.509 3.394 3.219 1.00 1.00 N ATOM 0 H GLN A 9 -7.810 4.207 1.673 1.00 1.00 H new ATOM 0 HA GLN A 9 -9.219 6.608 2.082 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -9.260 3.875 3.396 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -10.347 5.155 3.900 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -11.365 5.261 1.708 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -10.155 4.189 1.031 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -12.598 4.303 3.674 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -13.123 2.626 3.490 1.00 1.00 H new ATOM 137 N GLN A 10 -7.216 5.687 4.534 1.00 1.00 N ATOM 138 CA GLN A 10 -6.537 6.158 5.732 1.00 1.00 C ATOM 139 C GLN A 10 -5.549 7.255 5.398 1.00 1.00 C ATOM 140 O GLN A 10 -5.797 8.441 5.614 1.00 1.00 O ATOM 141 CB GLN A 10 -5.828 4.996 6.435 1.00 1.00 C ATOM 142 CG GLN A 10 -6.775 4.050 7.154 1.00 1.00 C ATOM 143 CD GLN A 10 -6.160 3.451 8.404 1.00 1.00 C ATOM 144 OE1 GLN A 10 -6.218 4.041 9.482 1.00 1.00 O ATOM 145 NE2 GLN A 10 -5.565 2.272 8.263 1.00 1.00 N ATOM 0 H GLN A 10 -6.950 4.747 4.241 1.00 1.00 H new ATOM 0 HA GLN A 10 -7.286 6.571 6.407 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -5.255 4.433 5.699 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -5.115 5.399 7.154 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -7.685 4.587 7.422 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -7.066 3.248 6.476 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -5.541 1.819 7.349 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -5.132 1.820 9.068 1.00 1.00 H new ATOM 154 N HIS A 11 -4.437 6.826 4.874 1.00 1.00 N ATOM 155 CA HIS A 11 -3.355 7.716 4.482 1.00 1.00 C ATOM 156 C HIS A 11 -3.260 7.820 2.962 1.00 1.00 C ATOM 157 O HIS A 11 -4.185 7.440 2.245 1.00 1.00 O ATOM 158 CB HIS A 11 -2.029 7.214 5.057 1.00 1.00 C ATOM 159 CG HIS A 11 -2.115 6.794 6.491 1.00 1.00 C ATOM 160 ND1 HIS A 11 -1.589 7.539 7.526 1.00 1.00 N ATOM 161 CD2 HIS A 11 -2.669 5.700 7.063 1.00 1.00 C ATOM 162 CE1 HIS A 11 -1.817 6.920 8.670 1.00 1.00 C ATOM 163 NE2 HIS A 11 -2.470 5.801 8.418 1.00 1.00 N ATOM 0 H HIS A 11 -4.243 5.840 4.700 1.00 1.00 H new ATOM 0 HA HIS A 11 -3.566 8.708 4.881 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -1.681 6.370 4.461 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -1.281 8.001 4.963 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -3.174 4.896 6.549 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -1.519 7.270 9.647 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -2.777 5.123 9.115 1.00 1.00 H new ATOM 172 N GLY A 12 -2.134 8.337 2.477 1.00 1.00 N ATOM 173 CA GLY A 12 -1.937 8.480 1.049 1.00 1.00 C ATOM 174 C GLY A 12 -0.612 7.899 0.592 1.00 1.00 C ATOM 175 O GLY A 12 0.271 8.629 0.142 1.00 1.00 O ATOM 0 H GLY A 12 -1.355 8.659 3.051 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -2.751 7.984 0.520 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -1.980 9.536 0.782 1.00 1.00 H new ATOM 179 N ASN A 13 -0.474 6.584 0.714 1.00 1.00 N ATOM 180 CA ASN A 13 0.752 5.901 0.318 1.00 1.00 C ATOM 181 C ASN A 13 0.607 5.262 -1.055 1.00 1.00 C ATOM 182 O ASN A 13 -0.488 5.209 -1.615 1.00 1.00 O ATOM 183 CB ASN A 13 1.107 4.823 1.337 1.00 1.00 C ATOM 184 CG ASN A 13 1.803 5.384 2.561 1.00 1.00 C ATOM 185 OD1 ASN A 13 2.252 6.530 2.565 1.00 1.00 O ATOM 186 ND2 ASN A 13 1.898 4.574 3.610 1.00 1.00 N ATOM 0 H ASN A 13 -1.198 5.968 1.085 1.00 1.00 H new ATOM 0 HA ASN A 13 1.547 6.645 0.276 1.00 1.00 H new ATOM 0 HB2 ASN A 13 0.198 4.306 1.645 1.00 1.00 H new ATOM 0 HB3 ASN A 13 1.751 4.081 0.866 1.00 1.00 H new ATOM 0 HD21 ASN A 13 2.357 4.895 4.462 1.00 1.00 H new ATOM 0 HD22 ASN A 13 1.511 3.631 3.563 1.00 1.00 H new ATOM 193 N VAL A 14 1.718 4.766 -1.586 1.00 1.00 N ATOM 194 CA VAL A 14 1.717 4.119 -2.886 1.00 1.00 C ATOM 195 C VAL A 14 2.683 2.936 -2.913 1.00 1.00 C ATOM 196 O VAL A 14 2.288 1.804 -2.641 1.00 1.00 O ATOM 197 CB VAL A 14 2.066 5.114 -4.006 1.00 1.00 C ATOM 198 CG1 VAL A 14 2.120 4.418 -5.358 1.00 1.00 C ATOM 199 CG2 VAL A 14 1.068 6.264 -4.029 1.00 1.00 C ATOM 0 H VAL A 14 2.631 4.801 -1.133 1.00 1.00 H new ATOM 0 HA VAL A 14 0.708 3.746 -3.061 1.00 1.00 H new ATOM 0 HB VAL A 14 3.056 5.522 -3.801 1.00 1.00 H new ATOM 0 HG11 VAL A 14 2.369 5.145 -6.132 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.881 3.637 -5.335 1.00 1.00 H new ATOM 0 HG13 VAL A 14 1.150 3.973 -5.577 1.00 1.00 H new ATOM 0 HG21 VAL A 14 1.331 6.958 -4.828 1.00 1.00 H new ATOM 0 HG22 VAL A 14 0.066 5.873 -4.204 1.00 1.00 H new ATOM 0 HG23 VAL A 14 1.092 6.786 -3.072 1.00 1.00 H new ATOM 209 N LYS A 15 3.943 3.197 -3.239 1.00 1.00 N ATOM 210 CA LYS A 15 4.944 2.141 -3.297 1.00 1.00 C ATOM 211 C LYS A 15 5.270 1.621 -1.903 1.00 1.00 C ATOM 212 O LYS A 15 5.658 0.465 -1.740 1.00 1.00 O ATOM 213 CB LYS A 15 6.215 2.649 -3.980 1.00 1.00 C ATOM 214 CG LYS A 15 5.981 3.181 -5.385 1.00 1.00 C ATOM 215 CD LYS A 15 6.077 4.697 -5.433 1.00 1.00 C ATOM 216 CE LYS A 15 5.547 5.247 -6.746 1.00 1.00 C ATOM 217 NZ LYS A 15 5.240 6.701 -6.656 1.00 1.00 N ATOM 0 H LYS A 15 4.294 4.127 -3.466 1.00 1.00 H new ATOM 0 HA LYS A 15 4.533 1.318 -3.882 1.00 1.00 H new ATOM 0 HB2 LYS A 15 6.654 3.439 -3.370 1.00 1.00 H new ATOM 0 HB3 LYS A 15 6.942 1.838 -4.024 1.00 1.00 H new ATOM 0 HG2 LYS A 15 6.714 2.748 -6.065 1.00 1.00 H new ATOM 0 HG3 LYS A 15 4.997 2.867 -5.734 1.00 1.00 H new ATOM 0 HD2 LYS A 15 5.513 5.125 -4.604 1.00 1.00 H new ATOM 0 HD3 LYS A 15 7.116 5.001 -5.303 1.00 1.00 H new ATOM 0 HE2 LYS A 15 6.282 5.079 -7.533 1.00 1.00 H new ATOM 0 HE3 LYS A 15 4.646 4.703 -7.030 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 4.881 7.037 -7.572 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 4.520 6.859 -5.923 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 6.105 7.224 -6.410 1.00 1.00 H new ATOM 231 N GLU A 16 5.111 2.478 -0.900 1.00 1.00 N ATOM 232 CA GLU A 16 5.390 2.092 0.474 1.00 1.00 C ATOM 233 C GLU A 16 4.343 1.094 0.971 1.00 1.00 C ATOM 234 O GLU A 16 4.686 0.020 1.465 1.00 1.00 O ATOM 235 CB GLU A 16 5.461 3.344 1.369 1.00 1.00 C ATOM 236 CG GLU A 16 4.414 3.419 2.473 1.00 1.00 C ATOM 237 CD GLU A 16 4.668 2.427 3.591 1.00 1.00 C ATOM 238 OE1 GLU A 16 5.737 2.514 4.232 1.00 1.00 O ATOM 239 OE2 GLU A 16 3.798 1.561 3.826 1.00 1.00 O ATOM 0 H GLU A 16 4.792 3.440 -1.014 1.00 1.00 H new ATOM 0 HA GLU A 16 6.359 1.595 0.519 1.00 1.00 H new ATOM 0 HB2 GLU A 16 6.450 3.387 1.826 1.00 1.00 H new ATOM 0 HB3 GLU A 16 5.362 4.227 0.738 1.00 1.00 H new ATOM 0 HG2 GLU A 16 4.399 4.428 2.885 1.00 1.00 H new ATOM 0 HG3 GLU A 16 3.428 3.234 2.046 1.00 1.00 H new ATOM 246 N CYS A 17 3.068 1.448 0.829 1.00 1.00 N ATOM 247 CA CYS A 17 1.988 0.571 1.261 1.00 1.00 C ATOM 248 C CYS A 17 1.873 -0.643 0.351 1.00 1.00 C ATOM 249 O CYS A 17 1.685 -1.763 0.821 1.00 1.00 O ATOM 250 CB CYS A 17 0.659 1.322 1.300 1.00 1.00 C ATOM 251 SG CYS A 17 -0.263 1.089 2.855 1.00 1.00 S ATOM 0 H CYS A 17 2.761 2.331 0.421 1.00 1.00 H new ATOM 0 HA CYS A 17 2.225 0.228 2.268 1.00 1.00 H new ATOM 0 HB2 CYS A 17 0.848 2.386 1.155 1.00 1.00 H new ATOM 0 HB3 CYS A 17 0.039 0.991 0.466 1.00 1.00 H new ATOM 256 N GLU A 18 1.985 -0.420 -0.955 1.00 1.00 N ATOM 257 CA GLU A 18 1.891 -1.504 -1.917 1.00 1.00 C ATOM 258 C GLU A 18 2.931 -2.577 -1.619 1.00 1.00 C ATOM 259 O GLU A 18 2.604 -3.755 -1.470 1.00 1.00 O ATOM 260 CB GLU A 18 2.094 -0.961 -3.326 1.00 1.00 C ATOM 261 CG GLU A 18 0.833 -0.387 -3.944 1.00 1.00 C ATOM 262 CD GLU A 18 0.547 -0.947 -5.324 1.00 1.00 C ATOM 263 OE1 GLU A 18 -0.087 -2.020 -5.409 1.00 1.00 O ATOM 264 OE2 GLU A 18 0.957 -0.313 -6.319 1.00 1.00 O ATOM 0 H GLU A 18 2.140 0.500 -1.367 1.00 1.00 H new ATOM 0 HA GLU A 18 0.900 -1.952 -1.842 1.00 1.00 H new ATOM 0 HB2 GLU A 18 2.861 -0.187 -3.301 1.00 1.00 H new ATOM 0 HB3 GLU A 18 2.469 -1.761 -3.964 1.00 1.00 H new ATOM 0 HG2 GLU A 18 -0.014 -0.595 -3.290 1.00 1.00 H new ATOM 0 HG3 GLU A 18 0.927 0.697 -4.009 1.00 1.00 H new ATOM 271 N GLU A 19 4.184 -2.155 -1.539 1.00 1.00 N ATOM 272 CA GLU A 19 5.289 -3.068 -1.264 1.00 1.00 C ATOM 273 C GLU A 19 5.250 -3.575 0.177 1.00 1.00 C ATOM 274 O GLU A 19 5.676 -4.695 0.460 1.00 1.00 O ATOM 275 CB GLU A 19 6.626 -2.376 -1.535 1.00 1.00 C ATOM 276 CG GLU A 19 6.832 -2.001 -2.994 1.00 1.00 C ATOM 277 CD GLU A 19 8.080 -2.626 -3.588 1.00 1.00 C ATOM 278 OE1 GLU A 19 8.046 -3.834 -3.901 1.00 1.00 O ATOM 279 OE2 GLU A 19 9.090 -1.907 -3.737 1.00 1.00 O ATOM 0 H GLU A 19 4.464 -1.182 -1.661 1.00 1.00 H new ATOM 0 HA GLU A 19 5.184 -3.926 -1.928 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.690 -1.475 -0.924 1.00 1.00 H new ATOM 0 HB3 GLU A 19 7.436 -3.033 -1.219 1.00 1.00 H new ATOM 0 HG2 GLU A 19 5.963 -2.315 -3.572 1.00 1.00 H new ATOM 0 HG3 GLU A 19 6.897 -0.916 -3.080 1.00 1.00 H new ATOM 286 N ALA A 20 4.754 -2.741 1.086 1.00 1.00 N ATOM 287 CA ALA A 20 4.681 -3.107 2.498 1.00 1.00 C ATOM 288 C ALA A 20 3.301 -3.634 2.887 1.00 1.00 C ATOM 289 O ALA A 20 3.006 -3.802 4.070 1.00 1.00 O ATOM 290 CB ALA A 20 5.042 -1.912 3.363 1.00 1.00 C ATOM 0 H ALA A 20 4.397 -1.810 0.872 1.00 1.00 H new ATOM 0 HA ALA A 20 5.397 -3.912 2.664 1.00 1.00 H new ATOM 0 HB1 ALA A 20 4.985 -2.193 4.414 1.00 1.00 H new ATOM 0 HB2 ALA A 20 6.056 -1.586 3.129 1.00 1.00 H new ATOM 0 HB3 ALA A 20 4.345 -1.097 3.167 1.00 1.00 H new ATOM 296 N CYS A 21 2.456 -3.892 1.894 1.00 1.00 N ATOM 297 CA CYS A 21 1.112 -4.398 2.154 1.00 1.00 C ATOM 298 C CYS A 21 1.162 -5.667 2.999 1.00 1.00 C ATOM 299 O CYS A 21 0.595 -5.724 4.090 1.00 1.00 O ATOM 300 CB CYS A 21 0.379 -4.671 0.836 1.00 1.00 C ATOM 301 SG CYS A 21 -1.242 -5.484 1.034 1.00 1.00 S ATOM 0 H CYS A 21 2.676 -3.760 0.907 1.00 1.00 H new ATOM 0 HA CYS A 21 0.566 -3.636 2.710 1.00 1.00 H new ATOM 0 HB2 CYS A 21 0.237 -3.727 0.310 1.00 1.00 H new ATOM 0 HB3 CYS A 21 1.011 -5.296 0.205 1.00 1.00 H new ATOM 306 N LYS A 22 1.844 -6.680 2.482 1.00 1.00 N ATOM 307 CA LYS A 22 1.973 -7.951 3.178 1.00 1.00 C ATOM 308 C LYS A 22 3.381 -8.135 3.741 1.00 1.00 C ATOM 309 O LYS A 22 3.748 -9.231 4.161 1.00 1.00 O ATOM 310 CB LYS A 22 1.630 -9.115 2.242 1.00 1.00 C ATOM 311 CG LYS A 22 1.708 -8.773 0.760 1.00 1.00 C ATOM 312 CD LYS A 22 1.123 -9.882 -0.099 1.00 1.00 C ATOM 313 CE LYS A 22 1.856 -11.197 0.110 1.00 1.00 C ATOM 314 NZ LYS A 22 1.250 -12.005 1.204 1.00 1.00 N ATOM 0 H LYS A 22 2.318 -6.645 1.579 1.00 1.00 H new ATOM 0 HA LYS A 22 1.269 -7.944 4.010 1.00 1.00 H new ATOM 0 HB2 LYS A 22 2.308 -9.943 2.448 1.00 1.00 H new ATOM 0 HB3 LYS A 22 0.623 -9.464 2.470 1.00 1.00 H new ATOM 0 HG2 LYS A 22 1.171 -7.843 0.571 1.00 1.00 H new ATOM 0 HG3 LYS A 22 2.747 -8.603 0.479 1.00 1.00 H new ATOM 0 HD2 LYS A 22 0.068 -10.011 0.141 1.00 1.00 H new ATOM 0 HD3 LYS A 22 1.178 -9.597 -1.150 1.00 1.00 H new ATOM 0 HE2 LYS A 22 1.841 -11.772 -0.816 1.00 1.00 H new ATOM 0 HE3 LYS A 22 2.902 -10.996 0.344 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 1.972 -12.211 1.924 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 0.470 -11.472 1.638 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 0.885 -12.898 0.815 1.00 1.00 H new ATOM 328 N HIS A 23 4.167 -7.059 3.752 1.00 1.00 N ATOM 329 CA HIS A 23 5.528 -7.120 4.269 1.00 1.00 C ATOM 330 C HIS A 23 5.567 -6.717 5.741 1.00 1.00 C ATOM 331 O HIS A 23 4.789 -5.870 6.181 1.00 1.00 O ATOM 332 CB HIS A 23 6.450 -6.214 3.449 1.00 1.00 C ATOM 333 CG HIS A 23 7.646 -6.925 2.893 1.00 1.00 C ATOM 334 ND1 HIS A 23 8.942 -6.596 3.234 1.00 1.00 N ATOM 335 CD2 HIS A 23 7.738 -7.953 2.019 1.00 1.00 C ATOM 336 CE1 HIS A 23 9.779 -7.390 2.591 1.00 1.00 C ATOM 337 NE2 HIS A 23 9.074 -8.222 1.847 1.00 1.00 N ATOM 0 H HIS A 23 3.884 -6.141 3.410 1.00 1.00 H new ATOM 0 HA HIS A 23 5.879 -8.149 4.185 1.00 1.00 H new ATOM 0 HB2 HIS A 23 5.881 -5.779 2.627 1.00 1.00 H new ATOM 0 HB3 HIS A 23 6.787 -5.389 4.076 1.00 1.00 H new ATOM 0 HD2 HIS A 23 6.915 -8.467 1.545 1.00 1.00 H new ATOM 0 HE1 HIS A 23 10.856 -7.363 2.662 1.00 1.00 H new ATOM 0 HE2 HIS A 23 9.459 -8.947 1.242 1.00 1.00 H new ATOM 346 N PRO A 24 6.477 -7.320 6.526 1.00 1.00 N ATOM 347 CA PRO A 24 6.609 -7.020 7.950 1.00 1.00 C ATOM 348 C PRO A 24 7.381 -5.736 8.204 1.00 1.00 C ATOM 349 O PRO A 24 8.598 -5.752 8.391 1.00 1.00 O ATOM 350 CB PRO A 24 7.381 -8.217 8.486 1.00 1.00 C ATOM 351 CG PRO A 24 8.219 -8.669 7.339 1.00 1.00 C ATOM 352 CD PRO A 24 7.443 -8.342 6.087 1.00 1.00 C ATOM 0 HA PRO A 24 5.641 -6.866 8.426 1.00 1.00 H new ATOM 0 HB2 PRO A 24 7.997 -7.941 9.342 1.00 1.00 H new ATOM 0 HB3 PRO A 24 6.707 -9.006 8.820 1.00 1.00 H new ATOM 0 HG2 PRO A 24 9.184 -8.163 7.341 1.00 1.00 H new ATOM 0 HG3 PRO A 24 8.420 -9.738 7.403 1.00 1.00 H new ATOM 0 HD2 PRO A 24 8.095 -7.963 5.300 1.00 1.00 H new ATOM 0 HD3 PRO A 24 6.939 -9.222 5.688 1.00 1.00 H new ATOM 360 N VAL A 25 6.662 -4.628 8.209 1.00 1.00 N ATOM 361 CA VAL A 25 7.257 -3.322 8.437 1.00 1.00 C ATOM 362 C VAL A 25 8.001 -3.282 9.770 1.00 1.00 C ATOM 363 O VAL A 25 7.728 -4.077 10.668 1.00 1.00 O ATOM 364 CB VAL A 25 6.193 -2.206 8.415 1.00 1.00 C ATOM 365 CG1 VAL A 25 5.159 -2.428 9.509 1.00 1.00 C ATOM 366 CG2 VAL A 25 6.845 -0.837 8.555 1.00 1.00 C ATOM 0 H VAL A 25 5.654 -4.607 8.056 1.00 1.00 H new ATOM 0 HA VAL A 25 7.965 -3.150 7.626 1.00 1.00 H new ATOM 0 HB VAL A 25 5.682 -2.240 7.453 1.00 1.00 H new ATOM 0 HG11 VAL A 25 4.417 -1.630 9.476 1.00 1.00 H new ATOM 0 HG12 VAL A 25 4.666 -3.388 9.354 1.00 1.00 H new ATOM 0 HG13 VAL A 25 5.652 -2.426 10.481 1.00 1.00 H new ATOM 0 HG21 VAL A 25 6.076 -0.064 8.537 1.00 1.00 H new ATOM 0 HG22 VAL A 25 7.388 -0.787 9.499 1.00 1.00 H new ATOM 0 HG23 VAL A 25 7.538 -0.678 7.729 1.00 1.00 H new ATOM 376 N GLU A 26 8.940 -2.349 9.890 1.00 1.00 N ATOM 377 CA GLU A 26 9.722 -2.206 11.115 1.00 1.00 C ATOM 378 C GLU A 26 9.706 -0.762 11.605 1.00 1.00 C ATOM 379 O GLU A 26 10.159 -0.520 12.744 1.00 1.00 O ATOM 380 CB GLU A 26 11.164 -2.666 10.880 1.00 1.00 C ATOM 381 CG GLU A 26 11.649 -3.684 11.900 1.00 1.00 C ATOM 382 CD GLU A 26 13.118 -3.521 12.232 1.00 1.00 C ATOM 383 OE1 GLU A 26 13.963 -3.917 11.401 1.00 1.00 O ATOM 384 OE2 GLU A 26 13.426 -2.998 13.323 1.00 1.00 O ATOM 385 OXT GLU A 26 9.241 0.115 10.848 1.00 1.00 O ATOM 0 H GLU A 26 9.178 -1.682 9.156 1.00 1.00 H new ATOM 0 HA GLU A 26 9.270 -2.834 11.883 1.00 1.00 H new ATOM 0 HB2 GLU A 26 11.241 -3.098 9.882 1.00 1.00 H new ATOM 0 HB3 GLU A 26 11.823 -1.798 10.903 1.00 1.00 H new ATOM 0 HG2 GLU A 26 11.061 -3.587 12.813 1.00 1.00 H new ATOM 0 HG3 GLU A 26 11.477 -4.689 11.515 1.00 1.00 H new TER 392 GLU A 26