USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 194 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 SER N :NH3+ -173:sc= -0.111 (180deg=-0.194) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -40:sc= 0.252! USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -94:sc= 0.604 USER MOD Single : A 12 THR OG1 : rot -126:sc= 1.28 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -148:sc= 0 (180deg=-0.417) USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 1 5.859 -20.169 -3.203 1.00 0.00 N ATOM 8 CA SER A 1 6.036 -18.769 -2.839 1.00 0.00 C ATOM 9 C SER A 1 7.491 -18.479 -2.481 1.00 0.00 C ATOM 10 O SER A 1 7.899 -17.321 -2.401 1.00 0.00 O ATOM 11 CB SER A 1 5.141 -18.425 -1.650 1.00 0.00 C ATOM 12 OG SER A 1 4.658 -17.096 -1.793 1.00 0.00 O ATOM 0 H1 SER A 1 4.892 -20.316 -3.555 1.00 0.00 H new ATOM 0 H2 SER A 1 6.541 -20.423 -3.946 1.00 0.00 H new ATOM 0 H3 SER A 1 6.018 -20.768 -2.368 1.00 0.00 H new ATOM 0 HA SER A 1 5.760 -18.156 -3.697 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.306 -19.123 -1.595 1.00 0.00 H new ATOM 0 HB3 SER A 1 5.700 -18.523 -0.719 1.00 0.00 H new ATOM 0 HG SER A 1 4.082 -16.874 -1.032 1.00 0.00 H new ATOM 18 N ASP A 2 8.269 -19.535 -2.262 1.00 0.00 N ATOM 19 CA ASP A 2 9.675 -19.372 -1.909 1.00 0.00 C ATOM 20 C ASP A 2 10.388 -18.496 -2.933 1.00 0.00 C ATOM 21 O ASP A 2 11.250 -17.689 -2.582 1.00 0.00 O ATOM 22 CB ASP A 2 10.359 -20.739 -1.845 1.00 0.00 C ATOM 23 CG ASP A 2 9.334 -21.819 -1.511 1.00 0.00 C ATOM 24 OD1 ASP A 2 8.898 -21.863 -0.372 1.00 0.00 O ATOM 25 OD2 ASP A 2 9.002 -22.586 -2.398 1.00 0.00 O ATOM 0 H ASP A 2 7.954 -20.503 -2.322 1.00 0.00 H new ATOM 0 HA ASP A 2 9.730 -18.890 -0.933 1.00 0.00 H new ATOM 0 HB2 ASP A 2 10.836 -20.961 -2.799 1.00 0.00 H new ATOM 0 HB3 ASP A 2 11.146 -20.727 -1.091 1.00 0.00 H new ATOM 30 N ALA A 3 10.024 -18.656 -4.201 1.00 0.00 N ATOM 31 CA ALA A 3 10.636 -17.871 -5.267 1.00 0.00 C ATOM 32 C ALA A 3 10.412 -16.380 -5.032 1.00 0.00 C ATOM 33 O ALA A 3 11.157 -15.543 -5.540 1.00 0.00 O ATOM 34 CB ALA A 3 10.041 -18.273 -6.620 1.00 0.00 C ATOM 0 H ALA A 3 9.313 -19.317 -4.514 1.00 0.00 H new ATOM 0 HA ALA A 3 11.708 -18.069 -5.269 1.00 0.00 H new ATOM 0 HB1 ALA A 3 10.503 -17.682 -7.411 1.00 0.00 H new ATOM 0 HB2 ALA A 3 10.229 -19.331 -6.800 1.00 0.00 H new ATOM 0 HB3 ALA A 3 8.966 -18.092 -6.613 1.00 0.00 H new ATOM 40 N ALA A 4 9.378 -16.058 -4.262 1.00 0.00 N ATOM 41 CA ALA A 4 9.058 -14.664 -3.968 1.00 0.00 C ATOM 42 C ALA A 4 10.300 -13.907 -3.503 1.00 0.00 C ATOM 43 O ALA A 4 10.400 -12.693 -3.679 1.00 0.00 O ATOM 44 CB ALA A 4 7.982 -14.596 -2.883 1.00 0.00 C ATOM 0 H ALA A 4 8.750 -16.738 -3.832 1.00 0.00 H new ATOM 0 HA ALA A 4 8.688 -14.198 -4.881 1.00 0.00 H new ATOM 0 HB1 ALA A 4 7.748 -13.553 -2.668 1.00 0.00 H new ATOM 0 HB2 ALA A 4 7.083 -15.106 -3.229 1.00 0.00 H new ATOM 0 HB3 ALA A 4 8.347 -15.080 -1.977 1.00 0.00 H new ATOM 50 N VAL A 5 11.242 -14.631 -2.913 1.00 0.00 N ATOM 51 CA VAL A 5 12.472 -14.020 -2.428 1.00 0.00 C ATOM 52 C VAL A 5 13.007 -13.043 -3.458 1.00 0.00 C ATOM 53 O VAL A 5 13.525 -11.982 -3.112 1.00 0.00 O ATOM 54 CB VAL A 5 13.523 -15.096 -2.148 1.00 0.00 C ATOM 55 CG1 VAL A 5 13.927 -15.768 -3.462 1.00 0.00 C ATOM 56 CG2 VAL A 5 14.756 -14.450 -1.505 1.00 0.00 C ATOM 0 H VAL A 5 11.179 -15.637 -2.759 1.00 0.00 H new ATOM 0 HA VAL A 5 12.254 -13.486 -1.503 1.00 0.00 H new ATOM 0 HB VAL A 5 13.108 -15.842 -1.470 1.00 0.00 H new ATOM 0 HG11 VAL A 5 14.676 -16.535 -3.263 1.00 0.00 H new ATOM 0 HG12 VAL A 5 13.051 -16.227 -3.921 1.00 0.00 H new ATOM 0 HG13 VAL A 5 14.342 -15.022 -4.139 1.00 0.00 H new ATOM 0 HG21 VAL A 5 15.505 -15.216 -1.305 1.00 0.00 H new ATOM 0 HG22 VAL A 5 15.171 -13.704 -2.183 1.00 0.00 H new ATOM 0 HG23 VAL A 5 14.469 -13.970 -0.569 1.00 0.00 H new ATOM 66 N ASP A 6 12.870 -13.397 -4.729 1.00 0.00 N ATOM 67 CA ASP A 6 13.340 -12.518 -5.787 1.00 0.00 C ATOM 68 C ASP A 6 12.609 -11.188 -5.688 1.00 0.00 C ATOM 69 O ASP A 6 13.205 -10.121 -5.841 1.00 0.00 O ATOM 70 CB ASP A 6 13.084 -13.153 -7.155 1.00 0.00 C ATOM 71 CG ASP A 6 14.407 -13.521 -7.819 1.00 0.00 C ATOM 72 OD1 ASP A 6 15.113 -14.350 -7.269 1.00 0.00 O ATOM 73 OD2 ASP A 6 14.694 -12.969 -8.868 1.00 0.00 O ATOM 0 H ASP A 6 12.446 -14.269 -5.047 1.00 0.00 H new ATOM 0 HA ASP A 6 14.412 -12.358 -5.675 1.00 0.00 H new ATOM 0 HB2 ASP A 6 12.466 -14.043 -7.041 1.00 0.00 H new ATOM 0 HB3 ASP A 6 12.531 -12.460 -7.789 1.00 0.00 H new ATOM 78 N THR A 7 11.314 -11.266 -5.401 1.00 0.00 N ATOM 79 CA THR A 7 10.503 -10.068 -5.243 1.00 0.00 C ATOM 80 C THR A 7 11.002 -9.250 -4.058 1.00 0.00 C ATOM 81 O THR A 7 11.006 -8.020 -4.095 1.00 0.00 O ATOM 82 CB THR A 7 9.031 -10.440 -5.037 1.00 0.00 C ATOM 83 OG1 THR A 7 8.877 -11.096 -3.786 1.00 0.00 O ATOM 84 CG2 THR A 7 8.576 -11.367 -6.164 1.00 0.00 C ATOM 0 H THR A 7 10.807 -12.142 -5.274 1.00 0.00 H new ATOM 0 HA THR A 7 10.589 -9.470 -6.150 1.00 0.00 H new ATOM 0 HB THR A 7 8.423 -9.535 -5.046 1.00 0.00 H new ATOM 0 HG1 THR A 7 9.633 -11.702 -3.639 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.529 -11.631 -6.017 1.00 0.00 H new ATOM 0 HG22 THR A 7 8.691 -10.859 -7.122 1.00 0.00 H new ATOM 0 HG23 THR A 7 9.183 -12.272 -6.158 1.00 0.00 H new ATOM 92 N SER A 8 11.419 -9.947 -2.998 1.00 0.00 N ATOM 93 CA SER A 8 11.911 -9.268 -1.803 1.00 0.00 C ATOM 94 C SER A 8 13.082 -8.354 -2.145 1.00 0.00 C ATOM 95 O SER A 8 13.454 -7.489 -1.356 1.00 0.00 O ATOM 96 CB SER A 8 12.349 -10.291 -0.755 1.00 0.00 C ATOM 97 OG SER A 8 11.199 -10.911 -0.195 1.00 0.00 O ATOM 0 H SER A 8 11.425 -10.966 -2.945 1.00 0.00 H new ATOM 0 HA SER A 8 11.099 -8.663 -1.399 1.00 0.00 H new ATOM 0 HB2 SER A 8 12.996 -11.041 -1.210 1.00 0.00 H new ATOM 0 HB3 SER A 8 12.930 -9.802 0.027 1.00 0.00 H new ATOM 0 HG SER A 8 11.476 -11.569 0.476 1.00 0.00 H new ATOM 103 N SER A 9 13.655 -8.545 -3.328 1.00 0.00 N ATOM 104 CA SER A 9 14.777 -7.718 -3.752 1.00 0.00 C ATOM 105 C SER A 9 14.376 -6.248 -3.744 1.00 0.00 C ATOM 106 O SER A 9 15.212 -5.362 -3.915 1.00 0.00 O ATOM 107 CB SER A 9 15.226 -8.121 -5.156 1.00 0.00 C ATOM 108 OG SER A 9 14.319 -7.586 -6.111 1.00 0.00 O ATOM 0 H SER A 9 13.366 -9.255 -4.001 1.00 0.00 H new ATOM 0 HA SER A 9 15.603 -7.867 -3.057 1.00 0.00 H new ATOM 0 HB2 SER A 9 16.234 -7.752 -5.348 1.00 0.00 H new ATOM 0 HB3 SER A 9 15.263 -9.207 -5.241 1.00 0.00 H new ATOM 0 HG SER A 9 13.637 -8.256 -6.325 1.00 0.00 H new ATOM 114 N GLU A 10 13.084 -6.002 -3.543 1.00 0.00 N ATOM 115 CA GLU A 10 12.567 -4.640 -3.512 1.00 0.00 C ATOM 116 C GLU A 10 13.058 -3.902 -2.273 1.00 0.00 C ATOM 117 O GLU A 10 13.430 -2.730 -2.341 1.00 0.00 O ATOM 118 CB GLU A 10 11.037 -4.663 -3.520 1.00 0.00 C ATOM 119 CG GLU A 10 10.529 -5.300 -2.224 1.00 0.00 C ATOM 120 CD GLU A 10 9.220 -6.038 -2.482 1.00 0.00 C ATOM 121 OE1 GLU A 10 8.704 -5.925 -3.582 1.00 0.00 O ATOM 122 OE2 GLU A 10 8.753 -6.707 -1.575 1.00 0.00 O ATOM 0 H GLU A 10 12.380 -6.726 -3.400 1.00 0.00 H new ATOM 0 HA GLU A 10 12.930 -4.117 -4.397 1.00 0.00 H new ATOM 0 HB2 GLU A 10 10.648 -3.649 -3.616 1.00 0.00 H new ATOM 0 HB3 GLU A 10 10.676 -5.226 -4.380 1.00 0.00 H new ATOM 0 HG2 GLU A 10 11.275 -5.992 -1.833 1.00 0.00 H new ATOM 0 HG3 GLU A 10 10.379 -4.531 -1.466 1.00 0.00 H new ATOM 129 N ILE A 11 13.055 -4.595 -1.141 1.00 0.00 N ATOM 130 CA ILE A 11 13.500 -3.992 0.111 1.00 0.00 C ATOM 131 C ILE A 11 15.023 -3.912 0.161 1.00 0.00 C ATOM 132 O ILE A 11 15.644 -4.320 1.142 1.00 0.00 O ATOM 133 CB ILE A 11 12.991 -4.812 1.299 1.00 0.00 C ATOM 134 CG1 ILE A 11 13.116 -6.302 0.978 1.00 0.00 C ATOM 135 CG2 ILE A 11 11.524 -4.468 1.563 1.00 0.00 C ATOM 136 CD1 ILE A 11 13.035 -7.114 2.271 1.00 0.00 C ATOM 0 H ILE A 11 12.753 -5.566 -1.063 1.00 0.00 H new ATOM 0 HA ILE A 11 13.094 -2.982 0.166 1.00 0.00 H new ATOM 0 HB ILE A 11 13.584 -4.580 2.184 1.00 0.00 H new ATOM 0 HG12 ILE A 11 12.322 -6.605 0.296 1.00 0.00 H new ATOM 0 HG13 ILE A 11 14.062 -6.497 0.473 1.00 0.00 H new ATOM 0 HG21 ILE A 11 11.160 -5.051 2.409 1.00 0.00 H new ATOM 0 HG22 ILE A 11 11.434 -3.406 1.789 1.00 0.00 H new ATOM 0 HG23 ILE A 11 10.931 -4.702 0.679 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.124 -8.176 2.040 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.845 -6.818 2.938 1.00 0.00 H new ATOM 0 HD13 ILE A 11 12.078 -6.928 2.758 1.00 0.00 H new ATOM 148 N THR A 12 15.618 -3.378 -0.902 1.00 0.00 N ATOM 149 CA THR A 12 17.069 -3.245 -0.970 1.00 0.00 C ATOM 150 C THR A 12 17.466 -1.775 -1.059 1.00 0.00 C ATOM 151 O THR A 12 18.557 -1.390 -0.639 1.00 0.00 O ATOM 152 CB THR A 12 17.611 -3.997 -2.189 1.00 0.00 C ATOM 153 OG1 THR A 12 16.949 -3.537 -3.358 1.00 0.00 O ATOM 154 CG2 THR A 12 17.368 -5.497 -2.019 1.00 0.00 C ATOM 0 H THR A 12 15.121 -3.032 -1.723 1.00 0.00 H new ATOM 0 HA THR A 12 17.496 -3.673 -0.063 1.00 0.00 H new ATOM 0 HB THR A 12 18.682 -3.815 -2.281 1.00 0.00 H new ATOM 0 HG1 THR A 12 16.570 -4.301 -3.841 1.00 0.00 H new ATOM 0 HG21 THR A 12 17.755 -6.029 -2.888 1.00 0.00 H new ATOM 0 HG22 THR A 12 17.877 -5.849 -1.122 1.00 0.00 H new ATOM 0 HG23 THR A 12 16.298 -5.684 -1.926 1.00 0.00 H new ATOM 162 N THR A 13 16.571 -0.957 -1.605 1.00 0.00 N ATOM 163 CA THR A 13 16.840 0.468 -1.739 1.00 0.00 C ATOM 164 C THR A 13 17.163 1.078 -0.379 1.00 0.00 C ATOM 165 O THR A 13 17.999 1.975 -0.275 1.00 0.00 O ATOM 166 CB THR A 13 15.627 1.176 -2.346 1.00 0.00 C ATOM 167 OG1 THR A 13 15.226 2.239 -1.493 1.00 0.00 O ATOM 168 CG2 THR A 13 14.476 0.179 -2.498 1.00 0.00 C ATOM 0 H THR A 13 15.662 -1.254 -1.958 1.00 0.00 H new ATOM 0 HA THR A 13 17.699 0.598 -2.397 1.00 0.00 H new ATOM 0 HB THR A 13 15.891 1.575 -3.325 1.00 0.00 H new ATOM 0 HG1 THR A 13 14.450 2.695 -1.881 1.00 0.00 H new ATOM 0 HG21 THR A 13 13.612 0.684 -2.930 1.00 0.00 H new ATOM 0 HG22 THR A 13 14.785 -0.636 -3.152 1.00 0.00 H new ATOM 0 HG23 THR A 13 14.210 -0.222 -1.520 1.00 0.00 H new ATOM 176 N LYS A 14 16.501 0.583 0.662 1.00 0.00 N ATOM 177 CA LYS A 14 16.737 1.087 2.009 1.00 0.00 C ATOM 178 C LYS A 14 18.075 0.580 2.531 1.00 0.00 C ATOM 179 O LYS A 14 18.805 1.303 3.208 1.00 0.00 O ATOM 180 CB LYS A 14 15.613 0.637 2.946 1.00 0.00 C ATOM 181 CG LYS A 14 15.530 1.590 4.141 1.00 0.00 C ATOM 182 CD LYS A 14 14.238 1.329 4.919 1.00 0.00 C ATOM 183 CE LYS A 14 14.122 2.329 6.072 1.00 0.00 C ATOM 184 NZ LYS A 14 12.931 3.199 5.860 1.00 0.00 N ATOM 0 H LYS A 14 15.804 -0.159 0.600 1.00 0.00 H new ATOM 0 HA LYS A 14 16.757 2.176 1.975 1.00 0.00 H new ATOM 0 HB2 LYS A 14 14.663 0.624 2.411 1.00 0.00 H new ATOM 0 HB3 LYS A 14 15.799 -0.380 3.291 1.00 0.00 H new ATOM 0 HG2 LYS A 14 16.393 1.449 4.792 1.00 0.00 H new ATOM 0 HG3 LYS A 14 15.556 2.624 3.797 1.00 0.00 H new ATOM 0 HD2 LYS A 14 13.378 1.421 4.256 1.00 0.00 H new ATOM 0 HD3 LYS A 14 14.234 0.310 5.306 1.00 0.00 H new ATOM 0 HE2 LYS A 14 14.033 1.798 7.020 1.00 0.00 H new ATOM 0 HE3 LYS A 14 15.024 2.938 6.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 12.853 3.878 6.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 13.034 3.716 4.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 12.074 2.611 5.825 1.00 0.00 H new ATOM 198 N ASP A 15 18.397 -0.664 2.195 1.00 0.00 N ATOM 199 CA ASP A 15 19.660 -1.254 2.621 1.00 0.00 C ATOM 200 C ASP A 15 20.811 -0.466 2.022 1.00 0.00 C ATOM 201 O ASP A 15 21.874 -0.326 2.628 1.00 0.00 O ATOM 202 CB ASP A 15 19.744 -2.702 2.153 1.00 0.00 C ATOM 203 CG ASP A 15 19.331 -3.644 3.279 1.00 0.00 C ATOM 204 OD1 ASP A 15 18.291 -3.406 3.871 1.00 0.00 O ATOM 205 OD2 ASP A 15 20.061 -4.587 3.534 1.00 0.00 O ATOM 0 H ASP A 15 17.807 -1.279 1.634 1.00 0.00 H new ATOM 0 HA ASP A 15 19.718 -1.225 3.709 1.00 0.00 H new ATOM 0 HB2 ASP A 15 19.097 -2.851 1.289 1.00 0.00 H new ATOM 0 HB3 ASP A 15 20.761 -2.930 1.833 1.00 0.00 H new ATOM 210 N LEU A 16 20.576 0.058 0.828 1.00 0.00 N ATOM 211 CA LEU A 16 21.576 0.851 0.135 1.00 0.00 C ATOM 212 C LEU A 16 22.039 1.983 1.041 1.00 0.00 C ATOM 213 O LEU A 16 23.175 2.449 0.950 1.00 0.00 O ATOM 214 CB LEU A 16 20.971 1.429 -1.146 1.00 0.00 C ATOM 215 CG LEU A 16 21.734 0.901 -2.364 1.00 0.00 C ATOM 216 CD1 LEU A 16 20.924 1.181 -3.632 1.00 0.00 C ATOM 217 CD2 LEU A 16 23.090 1.603 -2.458 1.00 0.00 C ATOM 0 H LEU A 16 19.699 -0.053 0.319 1.00 0.00 H new ATOM 0 HA LEU A 16 22.428 0.222 -0.122 1.00 0.00 H new ATOM 0 HB2 LEU A 16 19.918 1.155 -1.218 1.00 0.00 H new ATOM 0 HB3 LEU A 16 21.016 2.518 -1.121 1.00 0.00 H new ATOM 0 HG LEU A 16 21.888 -0.173 -2.261 1.00 0.00 H new ATOM 0 HD11 LEU A 16 21.466 0.806 -4.500 1.00 0.00 H new ATOM 0 HD12 LEU A 16 19.957 0.682 -3.564 1.00 0.00 H new ATOM 0 HD13 LEU A 16 20.771 2.255 -3.736 1.00 0.00 H new ATOM 0 HD21 LEU A 16 23.634 1.228 -3.325 1.00 0.00 H new ATOM 0 HD22 LEU A 16 22.937 2.677 -2.562 1.00 0.00 H new ATOM 0 HD23 LEU A 16 23.666 1.405 -1.554 1.00 0.00 H new ATOM 229 N LYS A 17 21.138 2.418 1.912 1.00 0.00 N ATOM 230 CA LYS A 17 21.438 3.500 2.843 1.00 0.00 C ATOM 231 C LYS A 17 22.564 3.099 3.788 1.00 0.00 C ATOM 232 O LYS A 17 23.372 3.932 4.197 1.00 0.00 O ATOM 233 CB LYS A 17 20.189 3.849 3.655 1.00 0.00 C ATOM 234 CG LYS A 17 19.017 4.121 2.707 1.00 0.00 C ATOM 235 CD LYS A 17 19.006 5.599 2.307 1.00 0.00 C ATOM 236 CE LYS A 17 17.867 6.319 3.033 1.00 0.00 C ATOM 237 NZ LYS A 17 18.059 7.793 2.920 1.00 0.00 N ATOM 0 H LYS A 17 20.194 2.039 1.994 1.00 0.00 H new ATOM 0 HA LYS A 17 21.755 4.370 2.269 1.00 0.00 H new ATOM 0 HB2 LYS A 17 19.941 3.029 4.330 1.00 0.00 H new ATOM 0 HB3 LYS A 17 20.379 4.725 4.275 1.00 0.00 H new ATOM 0 HG2 LYS A 17 19.103 3.495 1.819 1.00 0.00 H new ATOM 0 HG3 LYS A 17 18.077 3.859 3.192 1.00 0.00 H new ATOM 0 HD2 LYS A 17 19.961 6.061 2.558 1.00 0.00 H new ATOM 0 HD3 LYS A 17 18.880 5.693 1.228 1.00 0.00 H new ATOM 0 HE2 LYS A 17 16.908 6.032 2.602 1.00 0.00 H new ATOM 0 HE3 LYS A 17 17.846 6.024 4.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 17.285 8.283 3.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 18.967 8.059 3.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 18.058 8.067 1.917 1.00 0.00 H new ATOM 251 N GLU A 18 22.610 1.818 4.134 1.00 0.00 N ATOM 252 CA GLU A 18 23.641 1.319 5.032 1.00 0.00 C ATOM 253 C GLU A 18 25.008 1.397 4.368 1.00 0.00 C ATOM 254 O GLU A 18 25.951 1.960 4.925 1.00 0.00 O ATOM 255 CB GLU A 18 23.342 -0.131 5.420 1.00 0.00 C ATOM 256 CG GLU A 18 23.829 -0.392 6.846 1.00 0.00 C ATOM 257 CD GLU A 18 22.806 0.132 7.849 1.00 0.00 C ATOM 258 OE1 GLU A 18 22.357 1.253 7.676 1.00 0.00 O ATOM 259 OE2 GLU A 18 22.488 -0.595 8.775 1.00 0.00 O ATOM 0 H GLU A 18 21.950 1.112 3.809 1.00 0.00 H new ATOM 0 HA GLU A 18 23.647 1.939 5.928 1.00 0.00 H new ATOM 0 HB2 GLU A 18 22.271 -0.323 5.350 1.00 0.00 H new ATOM 0 HB3 GLU A 18 23.834 -0.813 4.726 1.00 0.00 H new ATOM 0 HG2 GLU A 18 23.984 -1.460 6.997 1.00 0.00 H new ATOM 0 HG3 GLU A 18 24.791 0.096 7.006 1.00 0.00 H new ATOM 266 N LYS A 19 25.104 0.834 3.173 1.00 0.00 N ATOM 267 CA LYS A 19 26.360 0.849 2.435 1.00 0.00 C ATOM 268 C LYS A 19 26.747 2.278 2.076 1.00 0.00 C ATOM 269 O LYS A 19 27.925 2.631 2.081 1.00 0.00 O ATOM 270 CB LYS A 19 26.227 0.017 1.160 1.00 0.00 C ATOM 271 CG LYS A 19 26.676 -1.419 1.439 1.00 0.00 C ATOM 272 CD LYS A 19 25.864 -2.384 0.575 1.00 0.00 C ATOM 273 CE LYS A 19 26.224 -3.825 0.941 1.00 0.00 C ATOM 274 NZ LYS A 19 27.263 -4.330 0.000 1.00 0.00 N ATOM 0 H LYS A 19 24.335 0.364 2.696 1.00 0.00 H new ATOM 0 HA LYS A 19 27.138 0.420 3.066 1.00 0.00 H new ATOM 0 HB2 LYS A 19 25.194 0.025 0.814 1.00 0.00 H new ATOM 0 HB3 LYS A 19 26.833 0.451 0.365 1.00 0.00 H new ATOM 0 HG2 LYS A 19 27.739 -1.527 1.223 1.00 0.00 H new ATOM 0 HG3 LYS A 19 26.539 -1.656 2.494 1.00 0.00 H new ATOM 0 HD2 LYS A 19 24.798 -2.215 0.726 1.00 0.00 H new ATOM 0 HD3 LYS A 19 26.069 -2.204 -0.480 1.00 0.00 H new ATOM 0 HE2 LYS A 19 26.593 -3.870 1.966 1.00 0.00 H new ATOM 0 HE3 LYS A 19 25.337 -4.456 0.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 27.509 -5.310 0.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 26.895 -4.301 -0.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 28.112 -3.733 0.067 1.00 0.00 H new ATOM 288 N LYS A 20 25.746 3.096 1.768 1.00 0.00 N ATOM 289 CA LYS A 20 25.996 4.486 1.412 1.00 0.00 C ATOM 290 C LYS A 20 26.601 5.233 2.596 1.00 0.00 C ATOM 291 O LYS A 20 27.445 6.110 2.420 1.00 0.00 O ATOM 292 CB LYS A 20 24.693 5.164 0.984 1.00 0.00 C ATOM 293 CG LYS A 20 25.012 6.408 0.150 1.00 0.00 C ATOM 294 CD LYS A 20 25.453 5.985 -1.253 1.00 0.00 C ATOM 295 CE LYS A 20 24.382 6.385 -2.271 1.00 0.00 C ATOM 296 NZ LYS A 20 23.181 5.519 -2.096 1.00 0.00 N ATOM 0 H LYS A 20 24.763 2.823 1.758 1.00 0.00 H new ATOM 0 HA LYS A 20 26.700 4.510 0.580 1.00 0.00 H new ATOM 0 HB2 LYS A 20 24.084 4.471 0.404 1.00 0.00 H new ATOM 0 HB3 LYS A 20 24.110 5.442 1.862 1.00 0.00 H new ATOM 0 HG2 LYS A 20 24.135 7.052 0.088 1.00 0.00 H new ATOM 0 HG3 LYS A 20 25.800 6.988 0.630 1.00 0.00 H new ATOM 0 HD2 LYS A 20 26.403 6.458 -1.504 1.00 0.00 H new ATOM 0 HD3 LYS A 20 25.615 4.908 -1.285 1.00 0.00 H new ATOM 0 HE2 LYS A 20 24.111 7.432 -2.137 1.00 0.00 H new ATOM 0 HE3 LYS A 20 24.772 6.284 -3.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 22.717 5.378 -3.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 23.471 4.598 -1.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 22.516 5.976 -1.440 1.00 0.00 H new ATOM 310 N GLU A 21 26.167 4.874 3.800 1.00 0.00 N ATOM 311 CA GLU A 21 26.682 5.516 5.003 1.00 0.00 C ATOM 312 C GLU A 21 28.200 5.392 5.058 1.00 0.00 C ATOM 313 O GLU A 21 28.899 6.325 5.454 1.00 0.00 O ATOM 314 CB GLU A 21 26.073 4.863 6.245 1.00 0.00 C ATOM 315 CG GLU A 21 25.601 5.947 7.216 1.00 0.00 C ATOM 316 CD GLU A 21 24.310 6.579 6.705 1.00 0.00 C ATOM 317 OE1 GLU A 21 23.495 5.853 6.158 1.00 0.00 O ATOM 318 OE2 GLU A 21 24.155 7.778 6.868 1.00 0.00 O ATOM 0 H GLU A 21 25.468 4.150 3.968 1.00 0.00 H new ATOM 0 HA GLU A 21 26.410 6.571 4.978 1.00 0.00 H new ATOM 0 HB2 GLU A 21 25.235 4.226 5.960 1.00 0.00 H new ATOM 0 HB3 GLU A 21 26.810 4.222 6.730 1.00 0.00 H new ATOM 0 HG2 GLU A 21 25.438 5.516 8.204 1.00 0.00 H new ATOM 0 HG3 GLU A 21 26.371 6.710 7.324 1.00 0.00 H new ATOM 325 N VAL A 22 28.699 4.229 4.655 1.00 0.00 N ATOM 326 CA VAL A 22 30.134 3.977 4.656 1.00 0.00 C ATOM 327 C VAL A 22 30.861 4.986 3.773 1.00 0.00 C ATOM 328 O VAL A 22 32.030 5.296 4.003 1.00 0.00 O ATOM 329 CB VAL A 22 30.408 2.562 4.145 1.00 0.00 C ATOM 330 CG1 VAL A 22 31.816 2.132 4.557 1.00 0.00 C ATOM 331 CG2 VAL A 22 29.384 1.596 4.746 1.00 0.00 C ATOM 0 H VAL A 22 28.132 3.448 4.324 1.00 0.00 H new ATOM 0 HA VAL A 22 30.502 4.078 5.677 1.00 0.00 H new ATOM 0 HB VAL A 22 30.329 2.548 3.058 1.00 0.00 H new ATOM 0 HG11 VAL A 22 32.010 1.123 4.192 1.00 0.00 H new ATOM 0 HG12 VAL A 22 32.546 2.819 4.129 1.00 0.00 H new ATOM 0 HG13 VAL A 22 31.897 2.147 5.644 1.00 0.00 H new ATOM 0 HG21 VAL A 22 29.578 0.587 4.382 1.00 0.00 H new ATOM 0 HG22 VAL A 22 29.463 1.612 5.833 1.00 0.00 H new ATOM 0 HG23 VAL A 22 28.380 1.901 4.451 1.00 0.00 H new ATOM 341 N VAL A 23 30.165 5.492 2.761 1.00 0.00 N ATOM 342 CA VAL A 23 30.760 6.463 1.850 1.00 0.00 C ATOM 343 C VAL A 23 31.409 7.599 2.629 1.00 0.00 C ATOM 344 O VAL A 23 32.458 8.111 2.237 1.00 0.00 O ATOM 345 CB VAL A 23 29.691 7.027 0.913 1.00 0.00 C ATOM 346 CG1 VAL A 23 28.891 8.108 1.643 1.00 0.00 C ATOM 347 CG2 VAL A 23 30.365 7.640 -0.316 1.00 0.00 C ATOM 0 H VAL A 23 29.197 5.249 2.552 1.00 0.00 H new ATOM 0 HA VAL A 23 31.526 5.958 1.261 1.00 0.00 H new ATOM 0 HB VAL A 23 29.021 6.225 0.602 1.00 0.00 H new ATOM 0 HG11 VAL A 23 28.129 8.510 0.975 1.00 0.00 H new ATOM 0 HG12 VAL A 23 28.412 7.675 2.521 1.00 0.00 H new ATOM 0 HG13 VAL A 23 29.561 8.910 1.953 1.00 0.00 H new ATOM 0 HG21 VAL A 23 29.605 8.043 -0.985 1.00 0.00 H new ATOM 0 HG22 VAL A 23 31.034 8.442 -0.002 1.00 0.00 H new ATOM 0 HG23 VAL A 23 30.938 6.873 -0.837 1.00 0.00 H new ATOM 357 N GLU A 24 30.785 7.986 3.734 1.00 0.00 N ATOM 358 CA GLU A 24 31.321 9.061 4.558 1.00 0.00 C ATOM 359 C GLU A 24 32.779 8.780 4.897 1.00 0.00 C ATOM 360 O GLU A 24 33.608 9.689 4.929 1.00 0.00 O ATOM 361 CB GLU A 24 30.519 9.182 5.851 1.00 0.00 C ATOM 362 CG GLU A 24 29.074 9.570 5.528 1.00 0.00 C ATOM 363 CD GLU A 24 28.460 10.317 6.706 1.00 0.00 C ATOM 364 OE1 GLU A 24 28.729 9.930 7.832 1.00 0.00 O ATOM 365 OE2 GLU A 24 27.732 11.266 6.467 1.00 0.00 O ATOM 0 H GLU A 24 29.916 7.577 4.078 1.00 0.00 H new ATOM 0 HA GLU A 24 31.250 9.995 4.000 1.00 0.00 H new ATOM 0 HB2 GLU A 24 30.539 8.236 6.393 1.00 0.00 H new ATOM 0 HB3 GLU A 24 30.970 9.931 6.501 1.00 0.00 H new ATOM 0 HG2 GLU A 24 29.047 10.196 4.636 1.00 0.00 H new ATOM 0 HG3 GLU A 24 28.489 8.677 5.308 1.00 0.00 H new ATOM 372 N GLU A 25 33.079 7.511 5.140 1.00 0.00 N ATOM 373 CA GLU A 25 34.438 7.108 5.468 1.00 0.00 C ATOM 374 C GLU A 25 35.390 7.527 4.356 1.00 0.00 C ATOM 375 O GLU A 25 36.608 7.528 4.532 1.00 0.00 O ATOM 376 CB GLU A 25 34.498 5.591 5.660 1.00 0.00 C ATOM 377 CG GLU A 25 33.531 5.179 6.773 1.00 0.00 C ATOM 378 CD GLU A 25 33.789 3.733 7.179 1.00 0.00 C ATOM 379 OE1 GLU A 25 34.362 3.008 6.382 1.00 0.00 O ATOM 380 OE2 GLU A 25 33.410 3.370 8.281 1.00 0.00 O ATOM 0 H GLU A 25 32.403 6.747 5.116 1.00 0.00 H new ATOM 0 HA GLU A 25 34.739 7.598 6.394 1.00 0.00 H new ATOM 0 HB2 GLU A 25 34.236 5.085 4.731 1.00 0.00 H new ATOM 0 HB3 GLU A 25 35.513 5.286 5.914 1.00 0.00 H new ATOM 0 HG2 GLU A 25 33.655 5.835 7.635 1.00 0.00 H new ATOM 0 HG3 GLU A 25 32.502 5.292 6.432 1.00 0.00 H new ATOM 387 N ALA A 26 34.822 7.888 3.210 1.00 0.00 N ATOM 388 CA ALA A 26 35.629 8.313 2.070 1.00 0.00 C ATOM 389 C ALA A 26 36.600 9.415 2.484 1.00 0.00 C ATOM 390 O ALA A 26 37.697 9.527 1.936 1.00 0.00 O ATOM 391 CB ALA A 26 34.724 8.825 0.946 1.00 0.00 C ATOM 0 H ALA A 26 33.815 7.895 3.046 1.00 0.00 H new ATOM 0 HA ALA A 26 36.198 7.455 1.713 1.00 0.00 H new ATOM 0 HB1 ALA A 26 35.336 9.139 0.101 1.00 0.00 H new ATOM 0 HB2 ALA A 26 34.050 8.028 0.630 1.00 0.00 H new ATOM 0 HB3 ALA A 26 34.140 9.672 1.306 1.00 0.00 H new