USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 236 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 Set 1.1: A 20 GLN : amide:sc= -1.3 K(o=-2.2,f=-2.9) USER MOD Set 1.2: A 24 ASN : amide:sc= -0.891 K(o=-2.2,f=-3.9!) USER MOD Single : A 1 SER N :NH3+ -148:sc= 0.00207 (180deg=0) USER MOD Single : A 1 SER OG : rot 25:sc= 0.392 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0443 USER MOD Single : A 15 TYR OH : rot -67:sc= 0.0921 USER MOD Single : A 17 MET CE :methyl 154:sc= -0.142 (180deg=-0.754) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 135:sc= -0.135 (180deg=-1.09) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.999 2.710 -1.443 1.00 71.22 N ATOM 2 CA SER A 1 3.270 2.240 -2.615 1.00 54.55 C ATOM 3 C SER A 1 3.158 0.719 -2.613 1.00 24.11 C ATOM 4 O SER A 1 4.166 0.012 -2.614 1.00 13.00 O ATOM 5 CB SER A 1 3.963 2.710 -3.896 1.00 2.34 C ATOM 6 OG SER A 1 5.290 2.219 -3.966 1.00 65.14 O ATOM 0 H1 SER A 1 3.633 3.640 -1.156 1.00 71.22 H new ATOM 0 H2 SER A 1 3.875 2.034 -0.663 1.00 71.22 H new ATOM 0 H3 SER A 1 5.010 2.792 -1.673 1.00 71.22 H new ATOM 0 HA SER A 1 2.265 2.660 -2.579 1.00 54.55 H new ATOM 0 HB2 SER A 1 3.399 2.369 -4.764 1.00 2.34 H new ATOM 0 HB3 SER A 1 3.973 3.799 -3.930 1.00 2.34 H new ATOM 0 HG SER A 1 5.365 1.401 -3.432 1.00 65.14 H new ATOM 12 N ALA A 2 1.926 0.222 -2.610 1.00 12.05 N ATOM 13 CA ALA A 2 1.681 -1.215 -2.609 1.00 4.02 C ATOM 14 C ALA A 2 2.339 -1.884 -3.811 1.00 25.34 C ATOM 15 O ALA A 2 2.664 -3.072 -3.771 1.00 11.51 O ATOM 16 CB ALA A 2 0.186 -1.496 -2.599 1.00 1.00 C ATOM 0 H ALA A 2 1.081 0.794 -2.608 1.00 12.05 H new ATOM 0 HA ALA A 2 2.124 -1.634 -1.705 1.00 4.02 H new ATOM 0 HB1 ALA A 2 0.018 -2.573 -2.598 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -0.260 -1.059 -1.706 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -0.272 -1.058 -3.486 1.00 1.00 H new ATOM 22 N ILE A 3 2.533 -1.116 -4.877 1.00 71.23 N ATOM 23 CA ILE A 3 3.153 -1.636 -6.090 1.00 14.20 C ATOM 24 C ILE A 3 4.507 -2.268 -5.788 1.00 2.43 C ATOM 25 O ILE A 3 4.965 -3.155 -6.509 1.00 24.14 O ATOM 26 CB ILE A 3 3.339 -0.530 -7.145 1.00 53.25 C ATOM 27 CG1 ILE A 3 1.989 0.096 -7.503 1.00 42.23 C ATOM 28 CG2 ILE A 3 4.014 -1.091 -8.388 1.00 23.34 C ATOM 29 CD1 ILE A 3 0.983 -0.900 -8.036 1.00 45.15 C ATOM 0 H ILE A 3 2.270 -0.132 -4.926 1.00 71.23 H new ATOM 0 HA ILE A 3 2.481 -2.396 -6.487 1.00 14.20 H new ATOM 0 HB ILE A 3 3.979 0.246 -6.726 1.00 53.25 H new ATOM 0 HG12 ILE A 3 1.576 0.579 -6.618 1.00 42.23 H new ATOM 0 HG13 ILE A 3 2.146 0.876 -8.248 1.00 42.23 H new ATOM 0 HG21 ILE A 3 4.138 -0.297 -9.124 1.00 23.34 H new ATOM 0 HG22 ILE A 3 4.991 -1.494 -8.121 1.00 23.34 H new ATOM 0 HG23 ILE A 3 3.397 -1.884 -8.810 1.00 23.34 H new ATOM 0 HD11 ILE A 3 0.050 -0.386 -8.268 1.00 45.15 H new ATOM 0 HD12 ILE A 3 1.376 -1.366 -8.940 1.00 45.15 H new ATOM 0 HD13 ILE A 3 0.797 -1.667 -7.284 1.00 45.15 H new ATOM 41 N LEU A 4 5.143 -1.806 -4.717 1.00 21.14 N ATOM 42 CA LEU A 4 6.446 -2.327 -4.317 1.00 34.35 C ATOM 43 C LEU A 4 6.403 -3.845 -4.169 1.00 50.10 C ATOM 44 O LEU A 4 7.402 -4.528 -4.391 1.00 22.25 O ATOM 45 CB LEU A 4 6.890 -1.688 -3.000 1.00 2.21 C ATOM 46 CG LEU A 4 8.370 -1.838 -2.647 1.00 23.32 C ATOM 47 CD1 LEU A 4 9.227 -0.972 -3.557 1.00 10.43 C ATOM 48 CD2 LEU A 4 8.609 -1.481 -1.187 1.00 64.20 C ATOM 0 H LEU A 4 4.778 -1.072 -4.110 1.00 21.14 H new ATOM 0 HA LEU A 4 7.165 -2.076 -5.097 1.00 34.35 H new ATOM 0 HB2 LEU A 4 6.652 -0.625 -3.037 1.00 2.21 H new ATOM 0 HB3 LEU A 4 6.299 -2.120 -2.192 1.00 2.21 H new ATOM 0 HG LEU A 4 8.656 -2.879 -2.797 1.00 23.32 H new ATOM 0 HD11 LEU A 4 10.277 -1.092 -3.290 1.00 10.43 H new ATOM 0 HD12 LEU A 4 9.079 -1.275 -4.593 1.00 10.43 H new ATOM 0 HD13 LEU A 4 8.940 0.073 -3.440 1.00 10.43 H new ATOM 0 HD21 LEU A 4 9.668 -1.594 -0.954 1.00 64.20 H new ATOM 0 HD22 LEU A 4 8.306 -0.449 -1.011 1.00 64.20 H new ATOM 0 HD23 LEU A 4 8.024 -2.145 -0.550 1.00 64.20 H new ATOM 60 N ALA A 5 5.239 -4.365 -3.796 1.00 34.44 N ATOM 61 CA ALA A 5 5.064 -5.802 -3.623 1.00 65.30 C ATOM 62 C ALA A 5 4.742 -6.480 -4.951 1.00 14.44 C ATOM 63 O ALA A 5 4.992 -7.672 -5.126 1.00 71.44 O ATOM 64 CB ALA A 5 3.969 -6.083 -2.605 1.00 51.41 C ATOM 0 H ALA A 5 4.402 -3.813 -3.608 1.00 34.44 H new ATOM 0 HA ALA A 5 6.002 -6.215 -3.253 1.00 65.30 H new ATOM 0 HB1 ALA A 5 3.850 -7.160 -2.487 1.00 51.41 H new ATOM 0 HB2 ALA A 5 4.241 -5.640 -1.647 1.00 51.41 H new ATOM 0 HB3 ALA A 5 3.030 -5.650 -2.951 1.00 51.41 H new ATOM 70 N ILE A 6 4.185 -5.712 -5.881 1.00 54.10 N ATOM 71 CA ILE A 6 3.828 -6.239 -7.192 1.00 42.35 C ATOM 72 C ILE A 6 5.028 -6.229 -8.133 1.00 62.33 C ATOM 73 O ILE A 6 5.476 -7.278 -8.597 1.00 64.34 O ATOM 74 CB ILE A 6 2.683 -5.431 -7.831 1.00 71.24 C ATOM 75 CG1 ILE A 6 1.443 -5.466 -6.935 1.00 62.53 C ATOM 76 CG2 ILE A 6 2.359 -5.975 -9.215 1.00 31.12 C ATOM 77 CD1 ILE A 6 0.658 -4.174 -6.939 1.00 10.40 C ATOM 0 H ILE A 6 3.971 -4.723 -5.751 1.00 54.10 H new ATOM 0 HA ILE A 6 3.496 -7.266 -7.040 1.00 42.35 H new ATOM 0 HB ILE A 6 3.004 -4.394 -7.935 1.00 71.24 H new ATOM 0 HG12 ILE A 6 0.793 -6.278 -7.260 1.00 62.53 H new ATOM 0 HG13 ILE A 6 1.749 -5.693 -5.914 1.00 62.53 H new ATOM 0 HG21 ILE A 6 1.548 -5.394 -9.654 1.00 31.12 H new ATOM 0 HG22 ILE A 6 3.242 -5.903 -9.850 1.00 31.12 H new ATOM 0 HG23 ILE A 6 2.055 -7.019 -9.134 1.00 31.12 H new ATOM 0 HD11 ILE A 6 -0.207 -4.272 -6.282 1.00 10.40 H new ATOM 0 HD12 ILE A 6 1.293 -3.362 -6.585 1.00 10.40 H new ATOM 0 HD13 ILE A 6 0.321 -3.956 -7.952 1.00 10.40 H new ATOM 89 N THR A 7 5.547 -5.037 -8.410 1.00 52.15 N ATOM 90 CA THR A 7 6.696 -4.890 -9.295 1.00 54.02 C ATOM 91 C THR A 7 7.835 -5.810 -8.874 1.00 23.51 C ATOM 92 O THR A 7 8.621 -6.264 -9.707 1.00 72.41 O ATOM 93 CB THR A 7 7.206 -3.437 -9.317 1.00 12.22 C ATOM 94 OG1 THR A 7 8.166 -3.270 -10.366 1.00 20.21 O ATOM 95 CG2 THR A 7 7.835 -3.064 -7.983 1.00 30.32 C ATOM 0 H THR A 7 5.190 -4.159 -8.034 1.00 52.15 H new ATOM 0 HA THR A 7 6.362 -5.165 -10.295 1.00 54.02 H new ATOM 0 HB THR A 7 6.355 -2.780 -9.496 1.00 12.22 H new ATOM 0 HG1 THR A 7 8.484 -2.343 -10.374 1.00 20.21 H new ATOM 0 HG21 THR A 7 8.188 -2.033 -8.023 1.00 30.32 H new ATOM 0 HG22 THR A 7 7.093 -3.163 -7.191 1.00 30.32 H new ATOM 0 HG23 THR A 7 8.675 -3.728 -7.779 1.00 30.32 H new ATOM 103 N LEU A 8 7.920 -6.083 -7.577 1.00 23.44 N ATOM 104 CA LEU A 8 8.965 -6.952 -7.044 1.00 53.32 C ATOM 105 C LEU A 8 8.632 -8.419 -7.294 1.00 23.34 C ATOM 106 O LEU A 8 9.405 -9.144 -7.919 1.00 2.11 O ATOM 107 CB LEU A 8 9.145 -6.705 -5.545 1.00 62.33 C ATOM 108 CG LEU A 8 10.415 -7.281 -4.919 1.00 25.33 C ATOM 109 CD1 LEU A 8 10.907 -6.387 -3.791 1.00 44.03 C ATOM 110 CD2 LEU A 8 10.166 -8.694 -4.411 1.00 64.11 C ATOM 0 H LEU A 8 7.278 -5.716 -6.874 1.00 23.44 H new ATOM 0 HA LEU A 8 9.897 -6.718 -7.559 1.00 53.32 H new ATOM 0 HB2 LEU A 8 9.133 -5.629 -5.370 1.00 62.33 H new ATOM 0 HB3 LEU A 8 8.284 -7.122 -5.022 1.00 62.33 H new ATOM 0 HG LEU A 8 11.188 -7.323 -5.686 1.00 25.33 H new ATOM 0 HD11 LEU A 8 11.812 -6.813 -3.357 1.00 44.03 H new ATOM 0 HD12 LEU A 8 11.125 -5.394 -4.183 1.00 44.03 H new ATOM 0 HD13 LEU A 8 10.137 -6.313 -3.023 1.00 44.03 H new ATOM 0 HD21 LEU A 8 11.081 -9.088 -3.969 1.00 64.11 H new ATOM 0 HD22 LEU A 8 9.377 -8.676 -3.659 1.00 64.11 H new ATOM 0 HD23 LEU A 8 9.861 -9.331 -5.241 1.00 64.11 H new ATOM 122 N GLY A 9 7.475 -8.851 -6.801 1.00 51.33 N ATOM 123 CA GLY A 9 7.059 -10.229 -6.983 1.00 23.21 C ATOM 124 C GLY A 9 7.072 -10.652 -8.439 1.00 13.44 C ATOM 125 O GLY A 9 7.408 -11.792 -8.758 1.00 31.53 O ATOM 0 H GLY A 9 6.818 -8.271 -6.279 1.00 51.33 H new ATOM 0 HA2 GLY A 9 7.719 -10.883 -6.412 1.00 23.21 H new ATOM 0 HA3 GLY A 9 6.055 -10.358 -6.579 1.00 23.21 H new ATOM 129 N ILE A 10 6.703 -9.731 -9.323 1.00 61.32 N ATOM 130 CA ILE A 10 6.673 -10.015 -10.753 1.00 31.14 C ATOM 131 C ILE A 10 8.072 -9.953 -11.355 1.00 43.32 C ATOM 132 O ILE A 10 8.348 -10.579 -12.379 1.00 14.11 O ATOM 133 CB ILE A 10 5.759 -9.029 -11.503 1.00 55.01 C ATOM 134 CG1 ILE A 10 4.336 -9.092 -10.943 1.00 51.35 C ATOM 135 CG2 ILE A 10 5.761 -9.334 -12.994 1.00 1.14 C ATOM 136 CD1 ILE A 10 3.713 -10.467 -11.029 1.00 70.51 C ATOM 0 H ILE A 10 6.421 -8.783 -9.075 1.00 61.32 H new ATOM 0 HA ILE A 10 6.276 -11.024 -10.866 1.00 31.14 H new ATOM 0 HB ILE A 10 6.142 -8.019 -11.358 1.00 55.01 H new ATOM 0 HG12 ILE A 10 4.350 -8.773 -9.901 1.00 51.35 H new ATOM 0 HG13 ILE A 10 3.709 -8.384 -11.485 1.00 51.35 H new ATOM 0 HG21 ILE A 10 5.110 -8.628 -13.511 1.00 1.14 H new ATOM 0 HG22 ILE A 10 6.775 -9.243 -13.383 1.00 1.14 H new ATOM 0 HG23 ILE A 10 5.399 -10.349 -13.158 1.00 1.14 H new ATOM 0 HD11 ILE A 10 2.706 -10.437 -10.614 1.00 70.51 H new ATOM 0 HD12 ILE A 10 3.667 -10.781 -12.072 1.00 70.51 H new ATOM 0 HD13 ILE A 10 4.317 -11.176 -10.463 1.00 70.51 H new ATOM 148 N PHE A 11 8.954 -9.194 -10.712 1.00 61.43 N ATOM 149 CA PHE A 11 10.326 -9.050 -11.184 1.00 24.50 C ATOM 150 C PHE A 11 11.189 -10.217 -10.711 1.00 2.20 C ATOM 151 O PHE A 11 12.189 -10.558 -11.341 1.00 64.43 O ATOM 152 CB PHE A 11 10.921 -7.729 -10.693 1.00 22.25 C ATOM 153 CG PHE A 11 12.350 -7.524 -11.108 1.00 10.32 C ATOM 154 CD1 PHE A 11 13.382 -7.703 -10.201 1.00 34.24 C ATOM 155 CD2 PHE A 11 12.661 -7.151 -12.405 1.00 42.44 C ATOM 156 CE1 PHE A 11 14.698 -7.515 -10.580 1.00 34.35 C ATOM 157 CE2 PHE A 11 13.975 -6.962 -12.790 1.00 41.32 C ATOM 158 CZ PHE A 11 14.994 -7.143 -11.876 1.00 25.01 C ATOM 0 H PHE A 11 8.743 -8.670 -9.863 1.00 61.43 H new ATOM 0 HA PHE A 11 10.311 -9.050 -12.274 1.00 24.50 H new ATOM 0 HB2 PHE A 11 10.319 -6.904 -11.074 1.00 22.25 H new ATOM 0 HB3 PHE A 11 10.858 -7.693 -9.605 1.00 22.25 H new ATOM 0 HD1 PHE A 11 13.156 -7.993 -9.186 1.00 34.24 H new ATOM 0 HD2 PHE A 11 11.868 -7.006 -13.124 1.00 42.44 H new ATOM 0 HE1 PHE A 11 15.493 -7.659 -9.863 1.00 34.35 H new ATOM 0 HE2 PHE A 11 14.204 -6.673 -13.805 1.00 41.32 H new ATOM 0 HZ PHE A 11 16.021 -6.994 -12.175 1.00 25.01 H new ATOM 168 N ALA A 12 10.794 -10.823 -9.596 1.00 63.23 N ATOM 169 CA ALA A 12 11.530 -11.952 -9.039 1.00 15.42 C ATOM 170 C ALA A 12 11.561 -13.122 -10.015 1.00 61.52 C ATOM 171 O ALA A 12 12.627 -13.647 -10.338 1.00 64.31 O ATOM 172 CB ALA A 12 10.913 -12.381 -7.716 1.00 21.41 C ATOM 0 H ALA A 12 9.969 -10.551 -9.061 1.00 63.23 H new ATOM 0 HA ALA A 12 12.557 -11.634 -8.862 1.00 15.42 H new ATOM 0 HB1 ALA A 12 11.472 -13.225 -7.311 1.00 21.41 H new ATOM 0 HB2 ALA A 12 10.949 -11.550 -7.012 1.00 21.41 H new ATOM 0 HB3 ALA A 12 9.876 -12.676 -7.877 1.00 21.41 H new ATOM 178 N THR A 13 10.385 -13.529 -10.483 1.00 32.22 N ATOM 179 CA THR A 13 10.278 -14.639 -11.421 1.00 33.42 C ATOM 180 C THR A 13 11.128 -14.394 -12.662 1.00 71.41 C ATOM 181 O THR A 13 11.548 -15.335 -13.335 1.00 34.24 O ATOM 182 CB THR A 13 8.817 -14.873 -11.851 1.00 0.43 C ATOM 183 OG1 THR A 13 7.931 -14.543 -10.775 1.00 22.41 O ATOM 184 CG2 THR A 13 8.600 -16.319 -12.268 1.00 63.32 C ATOM 0 H THR A 13 9.493 -13.106 -10.227 1.00 32.22 H new ATOM 0 HA THR A 13 10.643 -15.526 -10.903 1.00 33.42 H new ATOM 0 HB THR A 13 8.606 -14.230 -12.706 1.00 0.43 H new ATOM 0 HG1 THR A 13 7.004 -14.693 -11.057 1.00 22.41 H new ATOM 0 HG21 THR A 13 7.561 -16.459 -12.567 1.00 63.32 H new ATOM 0 HG22 THR A 13 9.255 -16.558 -13.106 1.00 63.32 H new ATOM 0 HG23 THR A 13 8.828 -16.978 -11.430 1.00 63.32 H new ATOM 192 N GLY A 14 11.379 -13.123 -12.960 1.00 61.25 N ATOM 193 CA GLY A 14 12.179 -12.778 -14.121 1.00 2.31 C ATOM 194 C GLY A 14 13.513 -13.497 -14.140 1.00 45.21 C ATOM 195 O GLY A 14 14.079 -13.742 -15.206 1.00 31.30 O ATOM 0 H GLY A 14 11.043 -12.326 -12.419 1.00 61.25 H new ATOM 0 HA2 GLY A 14 11.624 -13.024 -15.027 1.00 2.31 H new ATOM 0 HA3 GLY A 14 12.350 -11.702 -14.134 1.00 2.31 H new ATOM 199 N TYR A 15 14.019 -13.834 -12.959 1.00 10.21 N ATOM 200 CA TYR A 15 15.297 -14.525 -12.844 1.00 25.21 C ATOM 201 C TYR A 15 15.137 -16.017 -13.121 1.00 10.13 C ATOM 202 O TYR A 15 15.558 -16.515 -14.164 1.00 32.21 O ATOM 203 CB TYR A 15 15.891 -14.315 -11.450 1.00 3.20 C ATOM 204 CG TYR A 15 16.416 -12.916 -11.220 1.00 42.43 C ATOM 205 CD1 TYR A 15 16.089 -12.210 -10.068 1.00 64.54 C ATOM 206 CD2 TYR A 15 17.238 -12.298 -12.155 1.00 71.31 C ATOM 207 CE1 TYR A 15 16.566 -10.932 -9.854 1.00 40.44 C ATOM 208 CE2 TYR A 15 17.720 -11.020 -11.949 1.00 23.42 C ATOM 209 CZ TYR A 15 17.381 -10.341 -10.797 1.00 64.12 C ATOM 210 OH TYR A 15 17.859 -9.067 -10.589 1.00 32.43 O ATOM 0 H TYR A 15 13.563 -13.640 -12.067 1.00 10.21 H new ATOM 0 HA TYR A 15 15.975 -14.106 -13.588 1.00 25.21 H new ATOM 0 HB2 TYR A 15 15.129 -14.535 -10.703 1.00 3.20 H new ATOM 0 HB3 TYR A 15 16.702 -15.028 -11.299 1.00 3.20 H new ATOM 0 HD1 TYR A 15 15.451 -12.669 -9.328 1.00 64.54 H new ATOM 0 HD2 TYR A 15 17.505 -12.826 -13.058 1.00 71.31 H new ATOM 0 HE1 TYR A 15 16.302 -10.398 -8.953 1.00 40.44 H new ATOM 0 HE2 TYR A 15 18.359 -10.555 -12.686 1.00 23.42 H new ATOM 0 HH TYR A 15 17.115 -8.430 -10.615 1.00 32.43 H new ATOM 220 N GLY A 16 14.524 -16.725 -12.177 1.00 14.20 N ATOM 221 CA GLY A 16 14.317 -18.152 -12.337 1.00 31.31 C ATOM 222 C GLY A 16 14.631 -18.929 -11.073 1.00 54.34 C ATOM 223 O GLY A 16 14.723 -18.353 -9.990 1.00 15.41 O ATOM 0 H GLY A 16 14.167 -16.335 -11.304 1.00 14.20 H new ATOM 0 HA2 GLY A 16 13.282 -18.336 -12.625 1.00 31.31 H new ATOM 0 HA3 GLY A 16 14.944 -18.518 -13.150 1.00 31.31 H new ATOM 227 N MET A 17 14.794 -20.240 -11.212 1.00 34.42 N ATOM 228 CA MET A 17 15.098 -21.097 -10.071 1.00 41.24 C ATOM 229 C MET A 17 16.591 -21.075 -9.758 1.00 51.14 C ATOM 230 O MET A 17 17.001 -20.680 -8.668 1.00 15.32 O ATOM 231 CB MET A 17 14.644 -22.531 -10.348 1.00 62.30 C ATOM 232 CG MET A 17 13.148 -22.660 -10.586 1.00 24.10 C ATOM 233 SD MET A 17 12.548 -24.343 -10.341 1.00 4.32 S ATOM 234 CE MET A 17 12.777 -24.530 -8.574 1.00 52.51 C ATOM 0 H MET A 17 14.721 -20.732 -12.102 1.00 34.42 H new ATOM 0 HA MET A 17 14.557 -20.714 -9.206 1.00 41.24 H new ATOM 0 HB2 MET A 17 15.176 -22.910 -11.221 1.00 62.30 H new ATOM 0 HB3 MET A 17 14.925 -23.162 -9.505 1.00 62.30 H new ATOM 0 HG2 MET A 17 12.618 -21.988 -9.912 1.00 24.10 H new ATOM 0 HG3 MET A 17 12.917 -22.340 -11.602 1.00 24.10 H new ATOM 0 HE1 MET A 17 12.072 -25.269 -8.192 1.00 52.51 H new ATOM 0 HE2 MET A 17 13.795 -24.862 -8.372 1.00 52.51 H new ATOM 0 HE3 MET A 17 12.603 -23.573 -8.081 1.00 52.51 H new ATOM 244 N GLY A 18 17.400 -21.503 -10.723 1.00 51.31 N ATOM 245 CA GLY A 18 18.838 -21.524 -10.530 1.00 61.20 C ATOM 246 C GLY A 18 19.484 -20.186 -10.832 1.00 34.31 C ATOM 247 O GLY A 18 20.597 -19.911 -10.384 1.00 51.14 O ATOM 0 H GLY A 18 17.085 -21.835 -11.634 1.00 51.31 H new ATOM 0 HA2 GLY A 18 19.059 -21.806 -9.501 1.00 61.20 H new ATOM 0 HA3 GLY A 18 19.276 -22.288 -11.172 1.00 61.20 H new ATOM 251 N VAL A 19 18.784 -19.352 -11.595 1.00 22.21 N ATOM 252 CA VAL A 19 19.296 -18.036 -11.957 1.00 1.11 C ATOM 253 C VAL A 19 19.569 -17.192 -10.717 1.00 23.33 C ATOM 254 O VAL A 19 20.710 -16.812 -10.452 1.00 75.50 O ATOM 255 CB VAL A 19 18.311 -17.282 -12.870 1.00 70.31 C ATOM 256 CG1 VAL A 19 18.884 -15.933 -13.275 1.00 53.41 C ATOM 257 CG2 VAL A 19 17.976 -18.118 -14.096 1.00 71.12 C ATOM 0 H VAL A 19 17.861 -19.565 -11.974 1.00 22.21 H new ATOM 0 HA VAL A 19 20.229 -18.197 -12.496 1.00 1.11 H new ATOM 0 HB VAL A 19 17.390 -17.106 -12.315 1.00 70.31 H new ATOM 0 HG11 VAL A 19 18.174 -15.415 -13.920 1.00 53.41 H new ATOM 0 HG12 VAL A 19 19.069 -15.334 -12.383 1.00 53.41 H new ATOM 0 HG13 VAL A 19 19.820 -16.082 -13.812 1.00 53.41 H new ATOM 0 HG21 VAL A 19 17.279 -17.570 -14.730 1.00 71.12 H new ATOM 0 HG22 VAL A 19 18.888 -18.326 -14.655 1.00 71.12 H new ATOM 0 HG23 VAL A 19 17.520 -19.057 -13.782 1.00 71.12 H new ATOM 267 N GLN A 20 18.515 -16.904 -9.960 1.00 44.32 N ATOM 268 CA GLN A 20 18.642 -16.104 -8.747 1.00 62.43 C ATOM 269 C GLN A 20 19.382 -16.878 -7.661 1.00 12.24 C ATOM 270 O GLN A 20 20.008 -16.288 -6.780 1.00 41.52 O ATOM 271 CB GLN A 20 17.261 -15.685 -8.241 1.00 41.30 C ATOM 272 CG GLN A 20 16.356 -16.857 -7.900 1.00 20.42 C ATOM 273 CD GLN A 20 16.626 -17.421 -6.519 1.00 3.34 C ATOM 274 OE1 GLN A 20 16.836 -16.675 -5.562 1.00 1.15 O ATOM 275 NE2 GLN A 20 16.623 -18.744 -6.407 1.00 54.05 N ATOM 0 H GLN A 20 17.565 -17.212 -10.165 1.00 44.32 H new ATOM 0 HA GLN A 20 19.219 -15.211 -8.988 1.00 62.43 H new ATOM 0 HB2 GLN A 20 17.382 -15.061 -7.356 1.00 41.30 H new ATOM 0 HB3 GLN A 20 16.776 -15.071 -9.000 1.00 41.30 H new ATOM 0 HG2 GLN A 20 15.316 -16.537 -7.961 1.00 20.42 H new ATOM 0 HG3 GLN A 20 16.491 -17.644 -8.642 1.00 20.42 H new ATOM 0 HE21 GLN A 20 16.444 -19.325 -7.226 1.00 54.05 H new ATOM 0 HE22 GLN A 20 16.799 -19.180 -5.502 1.00 54.05 H new ATOM 284 N LYS A 21 19.305 -18.203 -7.728 1.00 10.42 N ATOM 285 CA LYS A 21 19.967 -19.058 -6.751 1.00 24.43 C ATOM 286 C LYS A 21 21.484 -18.939 -6.863 1.00 30.24 C ATOM 287 O LYS A 21 22.206 -19.157 -5.890 1.00 44.14 O ATOM 288 CB LYS A 21 19.544 -20.516 -6.948 1.00 52.33 C ATOM 289 CG LYS A 21 20.148 -21.468 -5.931 1.00 64.13 C ATOM 290 CD LYS A 21 19.249 -22.668 -5.687 1.00 72.03 C ATOM 291 CE LYS A 21 19.133 -23.539 -6.929 1.00 21.55 C ATOM 292 NZ LYS A 21 18.816 -24.954 -6.586 1.00 3.42 N ATOM 0 H LYS A 21 18.790 -18.708 -8.449 1.00 10.42 H new ATOM 0 HA LYS A 21 19.666 -18.730 -5.756 1.00 24.43 H new ATOM 0 HB2 LYS A 21 18.457 -20.581 -6.893 1.00 52.33 H new ATOM 0 HB3 LYS A 21 19.832 -20.837 -7.949 1.00 52.33 H new ATOM 0 HG2 LYS A 21 21.122 -21.808 -6.283 1.00 64.13 H new ATOM 0 HG3 LYS A 21 20.315 -20.940 -4.992 1.00 64.13 H new ATOM 0 HD2 LYS A 21 19.646 -23.260 -4.862 1.00 72.03 H new ATOM 0 HD3 LYS A 21 18.258 -22.327 -5.387 1.00 72.03 H new ATOM 0 HE2 LYS A 21 18.356 -23.140 -7.581 1.00 21.55 H new ATOM 0 HE3 LYS A 21 20.068 -23.501 -7.488 1.00 21.55 H new ATOM 0 HZ1 LYS A 21 18.745 -25.515 -7.459 1.00 3.42 H new ATOM 0 HZ2 LYS A 21 19.570 -25.343 -5.985 1.00 3.42 H new ATOM 0 HZ3 LYS A 21 17.911 -24.993 -6.075 1.00 3.42 H new ATOM 306 N ALA A 22 21.959 -18.591 -8.054 1.00 23.02 N ATOM 307 CA ALA A 22 23.390 -18.439 -8.291 1.00 35.40 C ATOM 308 C ALA A 22 24.023 -17.518 -7.255 1.00 2.43 C ATOM 309 O ALA A 22 25.122 -17.781 -6.765 1.00 33.52 O ATOM 310 CB ALA A 22 23.638 -17.908 -9.695 1.00 23.40 C ATOM 0 H ALA A 22 21.374 -18.409 -8.870 1.00 23.02 H new ATOM 0 HA ALA A 22 23.855 -19.420 -8.198 1.00 35.40 H new ATOM 0 HB1 ALA A 22 24.710 -17.799 -9.859 1.00 23.40 H new ATOM 0 HB2 ALA A 22 23.228 -18.606 -10.425 1.00 23.40 H new ATOM 0 HB3 ALA A 22 23.153 -16.938 -9.808 1.00 23.40 H new ATOM 316 N ILE A 23 23.325 -16.436 -6.926 1.00 72.00 N ATOM 317 CA ILE A 23 23.820 -15.476 -5.948 1.00 10.24 C ATOM 318 C ILE A 23 23.711 -16.029 -4.531 1.00 22.03 C ATOM 319 O ILE A 23 24.449 -15.619 -3.635 1.00 74.24 O ATOM 320 CB ILE A 23 23.051 -14.144 -6.027 1.00 11.21 C ATOM 321 CG1 ILE A 23 23.008 -13.640 -7.471 1.00 5.41 C ATOM 322 CG2 ILE A 23 23.692 -13.107 -5.117 1.00 1.03 C ATOM 323 CD1 ILE A 23 24.372 -13.312 -8.037 1.00 65.40 C ATOM 0 H ILE A 23 22.415 -16.203 -7.323 1.00 72.00 H new ATOM 0 HA ILE A 23 24.868 -15.296 -6.186 1.00 10.24 H new ATOM 0 HB ILE A 23 22.028 -14.312 -5.690 1.00 11.21 H new ATOM 0 HG12 ILE A 23 22.536 -14.397 -8.098 1.00 5.41 H new ATOM 0 HG13 ILE A 23 22.380 -12.750 -7.518 1.00 5.41 H new ATOM 0 HG21 ILE A 23 23.137 -12.171 -5.184 1.00 1.03 H new ATOM 0 HG22 ILE A 23 23.675 -13.466 -4.088 1.00 1.03 H new ATOM 0 HG23 ILE A 23 24.724 -12.940 -5.426 1.00 1.03 H new ATOM 0 HD11 ILE A 23 24.265 -12.961 -9.063 1.00 65.40 H new ATOM 0 HD12 ILE A 23 24.839 -12.533 -7.434 1.00 65.40 H new ATOM 0 HD13 ILE A 23 24.996 -14.205 -8.022 1.00 65.40 H new ATOM 335 N ASN A 24 22.787 -16.964 -4.336 1.00 21.12 N ATOM 336 CA ASN A 24 22.582 -17.575 -3.028 1.00 23.45 C ATOM 337 C ASN A 24 23.605 -18.679 -2.777 1.00 24.13 C ATOM 338 O ASN A 24 23.988 -18.937 -1.635 1.00 44.24 O ATOM 339 CB ASN A 24 21.166 -18.144 -2.923 1.00 72.23 C ATOM 340 CG ASN A 24 20.102 -17.106 -3.223 1.00 42.32 C ATOM 341 OD1 ASN A 24 19.161 -17.364 -3.974 1.00 0.33 O ATOM 342 ND2 ASN A 24 20.248 -15.923 -2.636 1.00 71.45 N ATOM 0 H ASN A 24 22.168 -17.315 -5.067 1.00 21.12 H new ATOM 0 HA ASN A 24 22.713 -16.803 -2.270 1.00 23.45 H new ATOM 0 HB2 ASN A 24 21.061 -18.979 -3.616 1.00 72.23 H new ATOM 0 HB3 ASN A 24 21.010 -18.541 -1.920 1.00 72.23 H new ATOM 0 HD21 ASN A 24 19.564 -15.184 -2.800 1.00 71.45 H new ATOM 0 HD22 ASN A 24 21.044 -15.754 -2.021 1.00 71.45 H new ATOM 349 N ASP A 25 24.044 -19.327 -3.850 1.00 51.35 N ATOM 350 CA ASP A 25 25.024 -20.402 -3.748 1.00 11.32 C ATOM 351 C ASP A 25 26.244 -19.950 -2.951 1.00 31.51 C ATOM 352 O ASP A 25 26.869 -20.747 -2.251 1.00 3.24 O ATOM 353 CB ASP A 25 25.452 -20.865 -5.141 1.00 42.01 C ATOM 354 CG ASP A 25 26.675 -21.760 -5.103 1.00 61.21 C ATOM 355 OD1 ASP A 25 27.685 -21.414 -5.751 1.00 40.42 O ATOM 356 OD2 ASP A 25 26.623 -22.807 -4.425 1.00 14.05 O ATOM 0 H ASP A 25 23.736 -19.126 -4.802 1.00 51.35 H new ATOM 0 HA ASP A 25 24.558 -21.237 -3.224 1.00 11.32 H new ATOM 0 HB2 ASP A 25 24.628 -21.401 -5.612 1.00 42.01 H new ATOM 0 HB3 ASP A 25 25.662 -19.994 -5.762 1.00 42.01 H new ATOM 361 N ARG A 26 26.577 -18.669 -3.064 1.00 1.14 N ATOM 362 CA ARG A 26 27.724 -18.112 -2.355 1.00 74.45 C ATOM 363 C ARG A 26 27.280 -17.387 -1.088 1.00 63.32 C ATOM 364 O ARG A 26 27.848 -17.589 -0.015 1.00 5.02 O ATOM 365 CB ARG A 26 28.493 -17.151 -3.263 1.00 62.12 C ATOM 366 CG ARG A 26 29.473 -17.846 -4.195 1.00 12.22 C ATOM 367 CD ARG A 26 29.818 -16.973 -5.392 1.00 34.43 C ATOM 368 NE ARG A 26 30.710 -15.875 -5.030 1.00 31.44 N ATOM 369 CZ ARG A 26 31.442 -15.203 -5.910 1.00 41.44 C ATOM 370 NH1 ARG A 26 31.388 -15.514 -7.198 1.00 50.20 N ATOM 371 NH2 ARG A 26 32.230 -14.216 -5.504 1.00 3.44 N ATOM 0 H ARG A 26 26.070 -17.997 -3.639 1.00 1.14 H new ATOM 0 HA ARG A 26 28.379 -18.935 -2.071 1.00 74.45 H new ATOM 0 HB2 ARG A 26 27.781 -16.579 -3.859 1.00 62.12 H new ATOM 0 HB3 ARG A 26 29.037 -16.437 -2.645 1.00 62.12 H new ATOM 0 HG2 ARG A 26 30.383 -18.093 -3.649 1.00 12.22 H new ATOM 0 HG3 ARG A 26 29.044 -18.786 -4.541 1.00 12.22 H new ATOM 0 HD2 ARG A 26 30.289 -17.584 -6.162 1.00 34.43 H new ATOM 0 HD3 ARG A 26 28.902 -16.569 -5.822 1.00 34.43 H new ATOM 0 HE ARG A 26 30.774 -15.610 -4.047 1.00 31.44 H new ATOM 0 HH11 ARG A 26 30.783 -16.271 -7.515 1.00 50.20 H new ATOM 0 HH12 ARG A 26 31.952 -14.996 -7.872 1.00 50.20 H new ATOM 0 HH21 ARG A 26 32.274 -13.973 -4.514 1.00 3.44 H new ATOM 0 HH22 ARG A 26 32.792 -13.701 -6.181 1.00 3.44 H new ATOM 385 N ARG A 27 26.263 -16.543 -1.221 1.00 52.31 N ATOM 386 CA ARG A 27 25.745 -15.786 -0.088 1.00 33.45 C ATOM 387 C ARG A 27 24.224 -15.892 -0.013 1.00 42.52 C ATOM 388 O ARG A 27 23.510 -14.929 -0.293 1.00 52.33 O ATOM 389 CB ARG A 27 26.160 -14.318 -0.194 1.00 25.11 C ATOM 390 CG ARG A 27 27.653 -14.093 -0.012 1.00 54.11 C ATOM 391 CD ARG A 27 27.954 -12.659 0.396 1.00 20.41 C ATOM 392 NE ARG A 27 27.810 -12.458 1.835 1.00 22.45 N ATOM 393 CZ ARG A 27 28.687 -12.900 2.730 1.00 1.34 C ATOM 394 NH1 ARG A 27 29.765 -13.563 2.336 1.00 42.22 N ATOM 395 NH2 ARG A 27 28.487 -12.677 4.023 1.00 34.31 N ATOM 0 H ARG A 27 25.781 -16.366 -2.102 1.00 52.31 H new ATOM 0 HA ARG A 27 26.167 -16.210 0.823 1.00 33.45 H new ATOM 0 HB2 ARG A 27 25.859 -13.933 -1.169 1.00 25.11 H new ATOM 0 HB3 ARG A 27 25.620 -13.741 0.557 1.00 25.11 H new ATOM 0 HG2 ARG A 27 28.035 -14.776 0.746 1.00 54.11 H new ATOM 0 HG3 ARG A 27 28.173 -14.325 -0.941 1.00 54.11 H new ATOM 0 HD2 ARG A 27 28.969 -12.402 0.094 1.00 20.41 H new ATOM 0 HD3 ARG A 27 27.283 -11.983 -0.133 1.00 20.41 H new ATOM 0 HE ARG A 27 26.992 -11.951 2.172 1.00 22.45 H new ATOM 0 HH11 ARG A 27 29.923 -13.735 1.343 1.00 42.22 H new ATOM 0 HH12 ARG A 27 30.436 -13.901 3.026 1.00 42.22 H new ATOM 0 HH21 ARG A 27 27.659 -12.166 4.330 1.00 34.31 H new ATOM 0 HH22 ARG A 27 29.161 -13.017 4.709 1.00 34.31 H new ATOM 409 N LYS A 28 23.735 -17.068 0.366 1.00 45.44 N ATOM 410 CA LYS A 28 22.300 -17.300 0.478 1.00 44.01 C ATOM 411 C LYS A 28 21.642 -16.231 1.345 1.00 63.23 C ATOM 412 O LYS A 28 22.307 -15.565 2.138 1.00 11.34 O ATOM 413 CB LYS A 28 22.032 -18.686 1.068 1.00 62.42 C ATOM 414 CG LYS A 28 22.523 -18.845 2.496 1.00 13.15 C ATOM 415 CD LYS A 28 23.647 -19.863 2.590 1.00 33.24 C ATOM 416 CE LYS A 28 23.141 -21.276 2.342 1.00 30.02 C ATOM 417 NZ LYS A 28 22.761 -21.960 3.609 1.00 10.33 N ATOM 0 H LYS A 28 24.312 -17.876 0.601 1.00 45.44 H new ATOM 0 HA LYS A 28 21.869 -17.248 -0.522 1.00 44.01 H new ATOM 0 HB2 LYS A 28 20.961 -18.884 1.037 1.00 62.42 H new ATOM 0 HB3 LYS A 28 22.513 -19.437 0.442 1.00 62.42 H new ATOM 0 HG2 LYS A 28 22.871 -17.882 2.871 1.00 13.15 H new ATOM 0 HG3 LYS A 28 21.695 -19.156 3.134 1.00 13.15 H new ATOM 0 HD2 LYS A 28 24.421 -19.620 1.863 1.00 33.24 H new ATOM 0 HD3 LYS A 28 24.108 -19.808 3.576 1.00 33.24 H new ATOM 0 HE2 LYS A 28 22.279 -21.241 1.676 1.00 30.02 H new ATOM 0 HE3 LYS A 28 23.913 -21.854 1.835 1.00 30.02 H new ATOM 0 HZ1 LYS A 28 22.421 -22.920 3.397 1.00 10.33 H new ATOM 0 HZ2 LYS A 28 23.589 -22.016 4.235 1.00 10.33 H new ATOM 0 HZ3 LYS A 28 22.006 -21.422 4.081 1.00 10.33 H new ATOM 431 N LYS A 29 20.332 -16.074 1.189 1.00 43.52 N ATOM 432 CA LYS A 29 19.583 -15.088 1.959 1.00 52.13 C ATOM 433 C LYS A 29 18.866 -15.746 3.134 1.00 44.32 C ATOM 434 O LYS A 29 18.327 -16.845 3.008 1.00 72.23 O ATOM 435 CB LYS A 29 18.567 -14.375 1.063 1.00 61.54 C ATOM 436 CG LYS A 29 19.135 -13.163 0.345 1.00 75.35 C ATOM 437 CD LYS A 29 19.223 -11.959 1.267 1.00 21.44 C ATOM 438 CE LYS A 29 17.948 -11.131 1.226 1.00 4.34 C ATOM 439 NZ LYS A 29 16.923 -11.643 2.177 1.00 72.34 N ATOM 0 H LYS A 29 19.767 -16.617 0.536 1.00 43.52 H new ATOM 0 HA LYS A 29 20.290 -14.356 2.350 1.00 52.13 H new ATOM 0 HB2 LYS A 29 18.189 -15.081 0.323 1.00 61.54 H new ATOM 0 HB3 LYS A 29 17.717 -14.062 1.669 1.00 61.54 H new ATOM 0 HG2 LYS A 29 20.126 -13.400 -0.042 1.00 75.35 H new ATOM 0 HG3 LYS A 29 18.508 -12.920 -0.513 1.00 75.35 H new ATOM 0 HD2 LYS A 29 19.408 -12.294 2.288 1.00 21.44 H new ATOM 0 HD3 LYS A 29 20.071 -11.338 0.977 1.00 21.44 H new ATOM 0 HE2 LYS A 29 18.181 -10.094 1.467 1.00 4.34 H new ATOM 0 HE3 LYS A 29 17.542 -11.140 0.215 1.00 4.34 H new ATOM 0 HZ1 LYS A 29 16.502 -10.846 2.696 1.00 72.34 H new ATOM 0 HZ2 LYS A 29 16.180 -12.144 1.650 1.00 72.34 H new ATOM 0 HZ3 LYS A 29 17.370 -12.297 2.850 1.00 72.34 H new TER 453 LYS A 29