USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 245 hydrogens (2 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 GLY N :NH3+ -172:sc= 0 (180deg=-0.0653) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -159:sc= -0.0234 (180deg=-0.279) USER MOD Single : A 7 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.123) USER MOD Single : A 11 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.206) USER MOD Single : A 15 LYS NZ :NH3+ -148:sc= -0.229 (180deg=-1.19) USER MOD Single : A 19 LYS NZ :NH3+ -143:sc= 0 (180deg=-0.00238) USER MOD Single : A 23 LYS NZ :NH3+ 154:sc= -0.078 (180deg=-0.533) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot 84:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -21.492 4.324 -4.549 1.00 0.00 N ATOM 2 CA GLY A 1 -22.937 4.665 -4.671 1.00 0.00 C ATOM 3 C GLY A 1 -23.779 3.539 -4.080 1.00 0.00 C ATOM 4 O GLY A 1 -24.738 3.785 -3.349 1.00 0.00 O ATOM 0 H1 GLY A 1 -20.917 5.145 -4.826 1.00 0.00 H new ATOM 0 H2 GLY A 1 -21.278 4.068 -3.564 1.00 0.00 H new ATOM 0 H3 GLY A 1 -21.271 3.521 -5.172 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -23.146 5.600 -4.151 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -23.198 4.817 -5.718 1.00 0.00 H new ATOM 10 N LEU A 2 -23.413 2.302 -4.403 1.00 0.00 N ATOM 11 CA LEU A 2 -24.143 1.144 -3.897 1.00 0.00 C ATOM 12 C LEU A 2 -23.696 0.810 -2.478 1.00 0.00 C ATOM 13 O LEU A 2 -24.350 0.037 -1.776 1.00 0.00 O ATOM 14 CB LEU A 2 -23.902 -0.064 -4.805 1.00 0.00 C ATOM 15 CG LEU A 2 -24.064 0.351 -6.270 1.00 0.00 C ATOM 16 CD1 LEU A 2 -23.781 -0.851 -7.173 1.00 0.00 C ATOM 17 CD2 LEU A 2 -25.495 0.842 -6.507 1.00 0.00 C ATOM 0 H LEU A 2 -22.623 2.077 -5.007 1.00 0.00 H new ATOM 0 HA LEU A 2 -25.206 1.384 -3.886 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -22.901 -0.462 -4.638 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -24.606 -0.860 -4.562 1.00 0.00 H new ATOM 0 HG LEU A 2 -23.363 1.153 -6.501 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -23.896 -0.557 -8.216 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -22.762 -1.201 -7.005 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -24.483 -1.653 -6.942 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -25.610 1.137 -7.550 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -26.197 0.041 -6.277 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -25.697 1.698 -5.863 1.00 0.00 H new ATOM 29 N TRP A 3 -22.579 1.397 -2.060 1.00 0.00 N ATOM 30 CA TRP A 3 -22.055 1.153 -0.722 1.00 0.00 C ATOM 31 C TRP A 3 -22.003 -0.343 -0.431 1.00 0.00 C ATOM 32 O TRP A 3 -22.811 -0.864 0.338 1.00 0.00 O ATOM 33 CB TRP A 3 -22.935 1.847 0.319 1.00 0.00 C ATOM 34 CG TRP A 3 -22.967 3.316 0.044 1.00 0.00 C ATOM 35 CD1 TRP A 3 -21.924 4.162 0.215 1.00 0.00 C ATOM 36 CD2 TRP A 3 -24.076 4.127 -0.443 1.00 0.00 C ATOM 37 NE1 TRP A 3 -22.323 5.439 -0.138 1.00 0.00 N ATOM 38 CE2 TRP A 3 -23.640 5.469 -0.550 1.00 0.00 C ATOM 39 CE3 TRP A 3 -25.403 3.830 -0.799 1.00 0.00 C ATOM 40 CZ2 TRP A 3 -24.492 6.481 -0.994 1.00 0.00 C ATOM 41 CZ3 TRP A 3 -26.264 4.846 -1.247 1.00 0.00 C ATOM 42 CH2 TRP A 3 -25.808 6.169 -1.344 1.00 0.00 C ATOM 0 H TRP A 3 -22.023 2.040 -2.624 1.00 0.00 H new ATOM 0 HA TRP A 3 -21.044 1.557 -0.670 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -23.945 1.438 0.288 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -22.547 1.662 1.321 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -20.942 3.886 0.569 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -21.717 6.259 -0.099 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -25.763 2.814 -0.728 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -24.137 7.498 -1.067 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -27.282 4.607 -1.518 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -26.474 6.946 -1.689 1.00 0.00 H new ATOM 53 N SER A 4 -21.048 -1.029 -1.053 1.00 0.00 N ATOM 54 CA SER A 4 -20.897 -2.467 -0.856 1.00 0.00 C ATOM 55 C SER A 4 -19.436 -2.878 -1.006 1.00 0.00 C ATOM 56 O SER A 4 -18.834 -3.415 -0.076 1.00 0.00 O ATOM 57 CB SER A 4 -21.750 -3.225 -1.874 1.00 0.00 C ATOM 58 OG SER A 4 -21.767 -4.606 -1.538 1.00 0.00 O ATOM 0 H SER A 4 -20.371 -0.615 -1.694 1.00 0.00 H new ATOM 0 HA SER A 4 -21.230 -2.714 0.152 1.00 0.00 H new ATOM 0 HB2 SER A 4 -22.765 -2.828 -1.882 1.00 0.00 H new ATOM 0 HB3 SER A 4 -21.347 -3.088 -2.877 1.00 0.00 H new ATOM 0 HG SER A 4 -22.315 -5.094 -2.188 1.00 0.00 H new ATOM 64 N LYS A 5 -18.871 -2.618 -2.180 1.00 0.00 N ATOM 65 CA LYS A 5 -17.478 -2.963 -2.440 1.00 0.00 C ATOM 66 C LYS A 5 -16.547 -1.917 -1.834 1.00 0.00 C ATOM 67 O LYS A 5 -15.411 -1.750 -2.279 1.00 0.00 O ATOM 68 CB LYS A 5 -17.234 -3.053 -3.950 1.00 0.00 C ATOM 69 CG LYS A 5 -17.816 -4.363 -4.486 1.00 0.00 C ATOM 70 CD LYS A 5 -17.544 -4.466 -5.988 1.00 0.00 C ATOM 71 CE LYS A 5 -17.755 -5.910 -6.447 1.00 0.00 C ATOM 72 NZ LYS A 5 -16.611 -6.749 -5.992 1.00 0.00 N ATOM 0 H LYS A 5 -19.352 -2.173 -2.962 1.00 0.00 H new ATOM 0 HA LYS A 5 -17.270 -3.930 -1.981 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -17.696 -2.204 -4.455 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -16.165 -3.005 -4.160 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -17.370 -5.211 -3.966 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -18.889 -4.401 -4.297 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -18.209 -3.798 -6.535 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -16.524 -4.149 -6.206 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -18.689 -6.299 -6.041 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -17.839 -5.949 -7.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -16.557 -7.608 -6.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -15.726 -6.210 -6.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -16.750 -7.015 -4.996 1.00 0.00 H new ATOM 86 N ILE A 6 -17.036 -1.217 -0.816 1.00 0.00 N ATOM 87 CA ILE A 6 -16.238 -0.189 -0.157 1.00 0.00 C ATOM 88 C ILE A 6 -15.110 -0.822 0.650 1.00 0.00 C ATOM 89 O ILE A 6 -14.235 -0.126 1.167 1.00 0.00 O ATOM 90 CB ILE A 6 -17.127 0.647 0.768 1.00 0.00 C ATOM 91 CG1 ILE A 6 -17.745 -0.266 1.837 1.00 0.00 C ATOM 92 CG2 ILE A 6 -18.237 1.304 -0.057 1.00 0.00 C ATOM 93 CD1 ILE A 6 -17.003 -0.089 3.165 1.00 0.00 C ATOM 0 H ILE A 6 -17.973 -1.341 -0.432 1.00 0.00 H new ATOM 0 HA ILE A 6 -15.803 0.455 -0.922 1.00 0.00 H new ATOM 0 HB ILE A 6 -16.532 1.421 1.254 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -18.801 -0.027 1.966 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -17.690 -1.306 1.515 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -18.873 1.900 0.598 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -17.793 1.948 -0.817 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -18.836 0.532 -0.540 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -17.446 -0.739 3.919 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -15.953 -0.350 3.033 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -17.081 0.949 3.490 1.00 0.00 H new ATOM 105 N LYS A 7 -15.135 -2.147 0.755 1.00 0.00 N ATOM 106 CA LYS A 7 -14.110 -2.867 1.502 1.00 0.00 C ATOM 107 C LYS A 7 -12.845 -3.023 0.661 1.00 0.00 C ATOM 108 O LYS A 7 -11.896 -2.251 0.802 1.00 0.00 O ATOM 109 CB LYS A 7 -14.635 -4.249 1.916 1.00 0.00 C ATOM 110 CG LYS A 7 -15.716 -4.705 0.930 1.00 0.00 C ATOM 111 CD LYS A 7 -16.023 -6.188 1.156 1.00 0.00 C ATOM 112 CE LYS A 7 -16.932 -6.698 0.035 1.00 0.00 C ATOM 113 NZ LYS A 7 -16.127 -6.900 -1.203 1.00 0.00 N ATOM 0 H LYS A 7 -15.850 -2.741 0.335 1.00 0.00 H new ATOM 0 HA LYS A 7 -13.866 -2.294 2.396 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -13.817 -4.970 1.934 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -15.044 -4.206 2.925 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -16.620 -4.111 1.065 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -15.380 -4.545 -0.094 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -15.097 -6.763 1.178 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -16.507 -6.327 2.123 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -17.403 -7.635 0.332 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -17.733 -5.983 -0.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -16.669 -7.475 -1.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -15.910 -5.977 -1.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -15.240 -7.389 -0.965 1.00 0.00 H new ATOM 127 N ALA A 8 -12.838 -4.026 -0.211 1.00 0.00 N ATOM 128 CA ALA A 8 -11.684 -4.277 -1.068 1.00 0.00 C ATOM 129 C ALA A 8 -11.108 -2.969 -1.591 1.00 0.00 C ATOM 130 O ALA A 8 -9.906 -2.851 -1.829 1.00 0.00 O ATOM 131 CB ALA A 8 -12.092 -5.161 -2.247 1.00 0.00 C ATOM 0 H ALA A 8 -13.614 -4.675 -0.343 1.00 0.00 H new ATOM 0 HA ALA A 8 -10.922 -4.785 -0.477 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -11.225 -5.344 -2.882 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -12.475 -6.111 -1.874 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -12.867 -4.660 -2.827 1.00 0.00 H new ATOM 137 N ALA A 9 -11.980 -1.992 -1.766 1.00 0.00 N ATOM 138 CA ALA A 9 -11.568 -0.684 -2.261 1.00 0.00 C ATOM 139 C ALA A 9 -10.328 -0.198 -1.518 1.00 0.00 C ATOM 140 O ALA A 9 -9.378 0.292 -2.130 1.00 0.00 O ATOM 141 CB ALA A 9 -12.703 0.325 -2.080 1.00 0.00 C ATOM 0 H ALA A 9 -12.978 -2.076 -1.574 1.00 0.00 H new ATOM 0 HA ALA A 9 -11.331 -0.775 -3.321 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -12.387 1.299 -2.452 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -13.579 -0.009 -2.636 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.954 0.405 -1.022 1.00 0.00 H new ATOM 147 N GLY A 10 -10.342 -0.338 -0.196 1.00 0.00 N ATOM 148 CA GLY A 10 -9.211 0.090 0.618 1.00 0.00 C ATOM 149 C GLY A 10 -7.941 -0.645 0.210 1.00 0.00 C ATOM 150 O GLY A 10 -6.952 -0.022 -0.175 1.00 0.00 O ATOM 0 H GLY A 10 -11.117 -0.741 0.330 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.065 1.165 0.509 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.423 -0.098 1.671 1.00 0.00 H new ATOM 154 N LYS A 11 -7.973 -1.970 0.291 1.00 0.00 N ATOM 155 CA LYS A 11 -6.813 -2.769 -0.083 1.00 0.00 C ATOM 156 C LYS A 11 -6.255 -2.278 -1.411 1.00 0.00 C ATOM 157 O LYS A 11 -5.043 -2.262 -1.623 1.00 0.00 O ATOM 158 CB LYS A 11 -7.204 -4.244 -0.201 1.00 0.00 C ATOM 159 CG LYS A 11 -7.554 -4.792 1.185 1.00 0.00 C ATOM 160 CD LYS A 11 -8.146 -6.195 1.043 1.00 0.00 C ATOM 161 CE LYS A 11 -8.588 -6.704 2.417 1.00 0.00 C ATOM 162 NZ LYS A 11 -7.387 -6.953 3.264 1.00 0.00 N ATOM 0 H LYS A 11 -8.779 -2.508 0.608 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.050 -2.666 0.689 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.056 -4.353 -0.872 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.382 -4.816 -0.633 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.662 -4.823 1.811 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.268 -4.133 1.679 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.995 -6.175 0.360 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.407 -6.871 0.613 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.239 -5.972 2.896 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.166 -7.622 2.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.663 -7.499 4.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.683 -7.489 2.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.977 -6.044 3.560 1.00 0.00 H new ATOM 176 N GLU A 12 -7.154 -1.866 -2.300 1.00 0.00 N ATOM 177 CA GLU A 12 -6.754 -1.362 -3.603 1.00 0.00 C ATOM 178 C GLU A 12 -6.272 0.079 -3.485 1.00 0.00 C ATOM 179 O GLU A 12 -5.519 0.563 -4.330 1.00 0.00 O ATOM 180 CB GLU A 12 -7.934 -1.433 -4.576 1.00 0.00 C ATOM 181 CG GLU A 12 -8.168 -2.887 -4.994 1.00 0.00 C ATOM 182 CD GLU A 12 -7.050 -3.348 -5.923 1.00 0.00 C ATOM 183 OE1 GLU A 12 -6.353 -2.496 -6.446 1.00 0.00 O ATOM 184 OE2 GLU A 12 -6.909 -4.547 -6.096 1.00 0.00 O ATOM 0 H GLU A 12 -8.161 -1.872 -2.139 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.939 -1.979 -3.981 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.831 -1.030 -4.106 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.732 -0.820 -5.454 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.206 -3.526 -4.112 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -9.131 -2.979 -5.496 1.00 0.00 H new ATOM 191 N ALA A 13 -6.711 0.759 -2.428 1.00 0.00 N ATOM 192 CA ALA A 13 -6.316 2.146 -2.206 1.00 0.00 C ATOM 193 C ALA A 13 -4.999 2.206 -1.439 1.00 0.00 C ATOM 194 O ALA A 13 -4.243 3.171 -1.560 1.00 0.00 O ATOM 195 CB ALA A 13 -7.403 2.878 -1.416 1.00 0.00 C ATOM 0 H ALA A 13 -7.335 0.375 -1.718 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.185 2.629 -3.174 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.101 3.913 -1.254 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.337 2.856 -1.977 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.546 2.387 -0.453 1.00 0.00 H new ATOM 201 N ALA A 14 -4.730 1.169 -0.652 1.00 0.00 N ATOM 202 CA ALA A 14 -3.500 1.112 0.131 1.00 0.00 C ATOM 203 C ALA A 14 -2.375 0.484 -0.687 1.00 0.00 C ATOM 204 O ALA A 14 -1.200 0.600 -0.338 1.00 0.00 O ATOM 205 CB ALA A 14 -3.726 0.293 1.402 1.00 0.00 C ATOM 0 H ALA A 14 -5.343 0.361 -0.540 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.216 2.129 0.401 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.803 0.256 1.980 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.510 0.758 2.000 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.027 -0.720 1.134 1.00 0.00 H new ATOM 211 N LYS A 15 -2.744 -0.182 -1.777 1.00 0.00 N ATOM 212 CA LYS A 15 -1.757 -0.825 -2.638 1.00 0.00 C ATOM 213 C LYS A 15 -0.611 0.132 -2.947 1.00 0.00 C ATOM 214 O LYS A 15 0.554 -0.261 -2.932 1.00 0.00 O ATOM 215 CB LYS A 15 -2.419 -1.279 -3.943 1.00 0.00 C ATOM 216 CG LYS A 15 -2.735 -0.057 -4.813 1.00 0.00 C ATOM 217 CD LYS A 15 -3.698 -0.448 -5.940 1.00 0.00 C ATOM 218 CE LYS A 15 -2.919 -1.109 -7.079 1.00 0.00 C ATOM 219 NZ LYS A 15 -1.939 -0.135 -7.638 1.00 0.00 N ATOM 0 H LYS A 15 -3.711 -0.290 -2.083 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.356 -1.693 -2.116 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.758 -1.959 -4.480 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.334 -1.830 -3.726 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.178 0.729 -4.202 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.815 0.347 -5.234 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.457 -1.132 -5.561 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.220 0.435 -6.308 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.400 -1.995 -6.713 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.604 -1.440 -7.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.811 -0.315 -8.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.294 0.833 -7.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.027 -0.242 -7.150 1.00 0.00 H new ATOM 233 N ALA A 16 -0.947 1.390 -3.212 1.00 0.00 N ATOM 234 CA ALA A 16 0.070 2.391 -3.508 1.00 0.00 C ATOM 235 C ALA A 16 1.076 2.432 -2.373 1.00 0.00 C ATOM 236 O ALA A 16 2.262 2.157 -2.557 1.00 0.00 O ATOM 237 CB ALA A 16 -0.582 3.765 -3.662 1.00 0.00 C ATOM 0 H ALA A 16 -1.906 1.738 -3.228 1.00 0.00 H new ATOM 0 HA ALA A 16 0.575 2.130 -4.438 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.184 4.508 -3.883 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.305 3.735 -4.477 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.090 4.032 -2.736 1.00 0.00 H new ATOM 243 N ALA A 17 0.578 2.763 -1.193 1.00 0.00 N ATOM 244 CA ALA A 17 1.420 2.823 -0.007 1.00 0.00 C ATOM 245 C ALA A 17 2.247 1.555 0.101 1.00 0.00 C ATOM 246 O ALA A 17 3.473 1.593 0.202 1.00 0.00 O ATOM 247 CB ALA A 17 0.545 2.955 1.238 1.00 0.00 C ATOM 0 H ALA A 17 -0.402 2.994 -1.030 1.00 0.00 H new ATOM 0 HA ALA A 17 2.082 3.686 -0.085 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.178 3.000 2.124 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -0.049 3.866 1.170 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.119 2.093 1.309 1.00 0.00 H new ATOM 253 N ALA A 18 1.541 0.436 0.079 1.00 0.00 N ATOM 254 CA ALA A 18 2.164 -0.882 0.172 1.00 0.00 C ATOM 255 C ALA A 18 3.572 -0.874 -0.429 1.00 0.00 C ATOM 256 O ALA A 18 4.536 -1.261 0.232 1.00 0.00 O ATOM 257 CB ALA A 18 1.297 -1.912 -0.561 1.00 0.00 C ATOM 0 H ALA A 18 0.525 0.411 -0.003 1.00 0.00 H new ATOM 0 HA ALA A 18 2.246 -1.148 1.226 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.763 -2.895 -0.491 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.308 -1.946 -0.105 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.203 -1.629 -1.609 1.00 0.00 H new ATOM 263 N LYS A 19 3.685 -0.432 -1.678 1.00 0.00 N ATOM 264 CA LYS A 19 4.982 -0.385 -2.340 1.00 0.00 C ATOM 265 C LYS A 19 5.798 0.794 -1.822 1.00 0.00 C ATOM 266 O LYS A 19 6.811 0.615 -1.147 1.00 0.00 O ATOM 267 CB LYS A 19 4.811 -0.244 -3.860 1.00 0.00 C ATOM 268 CG LYS A 19 3.640 -1.112 -4.355 1.00 0.00 C ATOM 269 CD LYS A 19 2.560 -0.212 -4.960 1.00 0.00 C ATOM 270 CE LYS A 19 1.354 -1.059 -5.372 1.00 0.00 C ATOM 271 NZ LYS A 19 1.649 -1.749 -6.660 1.00 0.00 N ATOM 0 H LYS A 19 2.903 -0.105 -2.246 1.00 0.00 H new ATOM 0 HA LYS A 19 5.504 -1.317 -2.121 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.631 0.800 -4.116 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.730 -0.542 -4.364 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.992 -1.827 -5.099 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.226 -1.690 -3.528 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.255 0.544 -4.236 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.957 0.318 -5.826 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.129 -1.792 -4.597 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.472 -0.428 -5.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.787 -1.782 -7.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.391 -1.229 -7.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.974 -2.718 -6.468 1.00 0.00 H new ATOM 285 N ALA A 20 5.346 1.999 -2.152 1.00 0.00 N ATOM 286 CA ALA A 20 6.035 3.212 -1.723 1.00 0.00 C ATOM 287 C ALA A 20 6.461 3.112 -0.261 1.00 0.00 C ATOM 288 O ALA A 20 7.299 3.886 0.204 1.00 0.00 O ATOM 289 CB ALA A 20 5.119 4.423 -1.908 1.00 0.00 C ATOM 0 H ALA A 20 4.510 2.162 -2.712 1.00 0.00 H new ATOM 0 HA ALA A 20 6.929 3.330 -2.336 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.639 5.325 -1.586 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.847 4.516 -2.959 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.217 4.291 -1.311 1.00 0.00 H new ATOM 295 N ALA A 21 5.879 2.159 0.461 1.00 0.00 N ATOM 296 CA ALA A 21 6.210 1.974 1.870 1.00 0.00 C ATOM 297 C ALA A 21 7.588 1.339 2.017 1.00 0.00 C ATOM 298 O ALA A 21 8.519 1.962 2.529 1.00 0.00 O ATOM 299 CB ALA A 21 5.162 1.084 2.540 1.00 0.00 C ATOM 0 H ALA A 21 5.182 1.508 0.098 1.00 0.00 H new ATOM 0 HA ALA A 21 6.219 2.951 2.353 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.416 0.951 3.592 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.181 1.553 2.460 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.140 0.113 2.046 1.00 0.00 H new ATOM 305 N GLY A 22 7.712 0.096 1.566 1.00 0.00 N ATOM 306 CA GLY A 22 8.982 -0.616 1.654 1.00 0.00 C ATOM 307 C GLY A 22 10.075 0.133 0.902 1.00 0.00 C ATOM 308 O GLY A 22 11.239 0.122 1.304 1.00 0.00 O ATOM 0 H GLY A 22 6.955 -0.437 1.139 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.267 -0.732 2.700 1.00 0.00 H new ATOM 0 HA3 GLY A 22 8.871 -1.619 1.241 1.00 0.00 H new ATOM 312 N LYS A 23 9.695 0.787 -0.189 1.00 0.00 N ATOM 313 CA LYS A 23 10.653 1.542 -0.987 1.00 0.00 C ATOM 314 C LYS A 23 11.516 2.419 -0.085 1.00 0.00 C ATOM 315 O LYS A 23 12.713 2.180 0.072 1.00 0.00 O ATOM 316 CB LYS A 23 9.907 2.415 -2.003 1.00 0.00 C ATOM 317 CG LYS A 23 10.814 2.705 -3.204 1.00 0.00 C ATOM 318 CD LYS A 23 12.088 3.408 -2.726 1.00 0.00 C ATOM 319 CE LYS A 23 12.768 4.097 -3.911 1.00 0.00 C ATOM 320 NZ LYS A 23 11.962 5.278 -4.328 1.00 0.00 N ATOM 0 H LYS A 23 8.737 0.810 -0.540 1.00 0.00 H new ATOM 0 HA LYS A 23 11.298 0.843 -1.519 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.000 1.909 -2.334 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.598 3.350 -1.535 1.00 0.00 H new ATOM 0 HG2 LYS A 23 11.068 1.776 -3.714 1.00 0.00 H new ATOM 0 HG3 LYS A 23 10.290 3.331 -3.926 1.00 0.00 H new ATOM 0 HD2 LYS A 23 11.845 4.141 -1.957 1.00 0.00 H new ATOM 0 HD3 LYS A 23 12.767 2.685 -2.274 1.00 0.00 H new ATOM 0 HE2 LYS A 23 13.775 4.410 -3.635 1.00 0.00 H new ATOM 0 HE3 LYS A 23 12.868 3.399 -4.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 12.581 5.975 -4.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 11.223 4.976 -4.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 11.519 5.709 -3.491 1.00 0.00 H new ATOM 334 N ALA A 24 10.898 3.436 0.503 1.00 0.00 N ATOM 335 CA ALA A 24 11.614 4.348 1.389 1.00 0.00 C ATOM 336 C ALA A 24 12.270 3.585 2.535 1.00 0.00 C ATOM 337 O ALA A 24 13.125 4.122 3.239 1.00 0.00 O ATOM 338 CB ALA A 24 10.648 5.390 1.954 1.00 0.00 C ATOM 0 H ALA A 24 9.908 3.650 0.384 1.00 0.00 H new ATOM 0 HA ALA A 24 12.392 4.847 0.811 1.00 0.00 H new ATOM 0 HB1 ALA A 24 11.189 6.067 2.615 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.206 5.958 1.135 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.860 4.889 2.515 1.00 0.00 H new ATOM 344 N ALA A 25 11.864 2.332 2.720 1.00 0.00 N ATOM 345 CA ALA A 25 12.420 1.508 3.789 1.00 0.00 C ATOM 346 C ALA A 25 13.727 0.857 3.343 1.00 0.00 C ATOM 347 O ALA A 25 14.511 0.389 4.168 1.00 0.00 O ATOM 348 CB ALA A 25 11.414 0.424 4.191 1.00 0.00 C ATOM 0 H ALA A 25 11.158 1.868 2.149 1.00 0.00 H new ATOM 0 HA ALA A 25 12.624 2.149 4.647 1.00 0.00 H new ATOM 0 HB1 ALA A 25 11.836 -0.187 4.989 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.494 0.893 4.541 1.00 0.00 H new ATOM 0 HB3 ALA A 25 11.195 -0.206 3.329 1.00 0.00 H new ATOM 354 N LEU A 26 13.954 0.830 2.032 1.00 0.00 N ATOM 355 CA LEU A 26 15.169 0.232 1.487 1.00 0.00 C ATOM 356 C LEU A 26 16.263 1.284 1.328 1.00 0.00 C ATOM 357 O LEU A 26 17.451 0.961 1.312 1.00 0.00 O ATOM 358 CB LEU A 26 14.871 -0.403 0.125 1.00 0.00 C ATOM 359 CG LEU A 26 16.062 -1.264 -0.322 1.00 0.00 C ATOM 360 CD1 LEU A 26 15.672 -2.745 -0.298 1.00 0.00 C ATOM 361 CD2 LEU A 26 16.479 -0.875 -1.744 1.00 0.00 C ATOM 0 H LEU A 26 13.318 1.212 1.332 1.00 0.00 H new ATOM 0 HA LEU A 26 15.516 -0.534 2.181 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.972 -1.016 0.189 1.00 0.00 H new ATOM 0 HB3 LEU A 26 14.676 0.374 -0.614 1.00 0.00 H new ATOM 0 HG LEU A 26 16.895 -1.096 0.361 1.00 0.00 H new ATOM 0 HD11 LEU A 26 16.521 -3.350 -0.616 1.00 0.00 H new ATOM 0 HD12 LEU A 26 15.383 -3.029 0.714 1.00 0.00 H new ATOM 0 HD13 LEU A 26 14.834 -2.912 -0.975 1.00 0.00 H new ATOM 0 HD21 LEU A 26 17.324 -1.489 -2.056 1.00 0.00 H new ATOM 0 HD22 LEU A 26 15.643 -1.035 -2.425 1.00 0.00 H new ATOM 0 HD23 LEU A 26 16.767 0.176 -1.764 1.00 0.00 H new ATOM 373 N ASN A 27 15.855 2.543 1.213 1.00 0.00 N ATOM 374 CA ASN A 27 16.812 3.633 1.055 1.00 0.00 C ATOM 375 C ASN A 27 17.835 3.617 2.185 1.00 0.00 C ATOM 376 O ASN A 27 19.034 3.779 1.951 1.00 0.00 O ATOM 377 CB ASN A 27 16.078 4.976 1.047 1.00 0.00 C ATOM 378 CG ASN A 27 17.064 6.107 0.774 1.00 0.00 C ATOM 379 OD1 ASN A 27 17.564 6.240 -0.342 1.00 0.00 O ATOM 380 ND2 ASN A 27 17.376 6.934 1.734 1.00 0.00 N ATOM 0 H ASN A 27 14.877 2.833 1.226 1.00 0.00 H new ATOM 0 HA ASN A 27 17.333 3.498 0.107 1.00 0.00 H new ATOM 0 HB2 ASN A 27 15.299 4.970 0.285 1.00 0.00 H new ATOM 0 HB3 ASN A 27 15.585 5.136 2.006 1.00 0.00 H new ATOM 0 HD21 ASN A 27 18.035 7.692 1.560 1.00 0.00 H new ATOM 0 HD22 ASN A 27 16.960 6.822 2.659 1.00 0.00 H new ATOM 387 N ALA A 28 17.357 3.424 3.408 1.00 0.00 N ATOM 388 CA ALA A 28 18.240 3.391 4.568 1.00 0.00 C ATOM 389 C ALA A 28 19.177 2.189 4.496 1.00 0.00 C ATOM 390 O ALA A 28 20.396 2.343 4.426 1.00 0.00 O ATOM 391 CB ALA A 28 17.414 3.320 5.853 1.00 0.00 C ATOM 0 H ALA A 28 16.369 3.289 3.622 1.00 0.00 H new ATOM 0 HA ALA A 28 18.837 4.303 4.571 1.00 0.00 H new ATOM 0 HB1 ALA A 28 18.082 3.296 6.714 1.00 0.00 H new ATOM 0 HB2 ALA A 28 16.768 4.196 5.919 1.00 0.00 H new ATOM 0 HB3 ALA A 28 16.802 2.418 5.843 1.00 0.00 H new ATOM 397 N VAL A 29 18.598 0.991 4.517 1.00 0.00 N ATOM 398 CA VAL A 29 19.391 -0.232 4.455 1.00 0.00 C ATOM 399 C VAL A 29 20.532 -0.086 3.452 1.00 0.00 C ATOM 400 O VAL A 29 21.618 -0.630 3.650 1.00 0.00 O ATOM 401 CB VAL A 29 18.502 -1.409 4.050 1.00 0.00 C ATOM 402 CG1 VAL A 29 19.323 -2.700 4.069 1.00 0.00 C ATOM 403 CG2 VAL A 29 17.339 -1.532 5.037 1.00 0.00 C ATOM 0 H VAL A 29 17.591 0.842 4.576 1.00 0.00 H new ATOM 0 HA VAL A 29 19.814 -0.417 5.442 1.00 0.00 H new ATOM 0 HB VAL A 29 18.112 -1.241 3.046 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.689 -3.539 3.780 1.00 0.00 H new ATOM 0 HG12 VAL A 29 20.153 -2.614 3.367 1.00 0.00 H new ATOM 0 HG13 VAL A 29 19.713 -2.869 5.073 1.00 0.00 H new ATOM 0 HG21 VAL A 29 16.705 -2.370 4.749 1.00 0.00 H new ATOM 0 HG22 VAL A 29 17.730 -1.700 6.041 1.00 0.00 H new ATOM 0 HG23 VAL A 29 16.753 -0.613 5.025 1.00 0.00 H new ATOM 413 N SER A 30 20.276 0.650 2.376 1.00 0.00 N ATOM 414 CA SER A 30 21.288 0.862 1.350 1.00 0.00 C ATOM 415 C SER A 30 22.478 1.625 1.919 1.00 0.00 C ATOM 416 O SER A 30 23.618 1.167 1.838 1.00 0.00 O ATOM 417 CB SER A 30 20.689 1.643 0.179 1.00 0.00 C ATOM 418 OG SER A 30 19.473 1.028 -0.223 1.00 0.00 O ATOM 0 H SER A 30 19.382 1.107 2.193 1.00 0.00 H new ATOM 0 HA SER A 30 21.631 -0.111 0.999 1.00 0.00 H new ATOM 0 HB2 SER A 30 20.507 2.677 0.472 1.00 0.00 H new ATOM 0 HB3 SER A 30 21.391 1.666 -0.655 1.00 0.00 H new ATOM 0 HG SER A 30 18.740 1.351 0.342 1.00 0.00 H new ATOM 424 N GLU A 31 22.207 2.793 2.492 1.00 0.00 N ATOM 425 CA GLU A 31 23.263 3.613 3.069 1.00 0.00 C ATOM 426 C GLU A 31 23.827 2.957 4.325 1.00 0.00 C ATOM 427 O GLU A 31 25.013 3.091 4.627 1.00 0.00 O ATOM 428 CB GLU A 31 22.719 5.000 3.415 1.00 0.00 C ATOM 429 CG GLU A 31 23.884 5.945 3.718 1.00 0.00 C ATOM 430 CD GLU A 31 24.647 6.261 2.435 1.00 0.00 C ATOM 431 OE1 GLU A 31 24.016 6.696 1.486 1.00 0.00 O ATOM 432 OE2 GLU A 31 25.850 6.060 2.421 1.00 0.00 O ATOM 0 H GLU A 31 21.271 3.190 2.569 1.00 0.00 H new ATOM 0 HA GLU A 31 24.062 3.710 2.334 1.00 0.00 H new ATOM 0 HB2 GLU A 31 22.129 5.388 2.585 1.00 0.00 H new ATOM 0 HB3 GLU A 31 22.055 4.937 4.277 1.00 0.00 H new ATOM 0 HG2 GLU A 31 23.509 6.866 4.164 1.00 0.00 H new ATOM 0 HG3 GLU A 31 24.554 5.488 4.446 1.00 0.00 H new ATOM 439 N ALA A 32 22.971 2.249 5.053 1.00 0.00 N ATOM 440 CA ALA A 32 23.394 1.576 6.276 1.00 0.00 C ATOM 441 C ALA A 32 24.719 0.854 6.060 1.00 0.00 C ATOM 442 O ALA A 32 25.733 1.202 6.666 1.00 0.00 O ATOM 443 CB ALA A 32 22.328 0.572 6.714 1.00 0.00 C ATOM 0 H ALA A 32 21.986 2.126 4.820 1.00 0.00 H new ATOM 0 HA ALA A 32 23.527 2.327 7.055 1.00 0.00 H new ATOM 0 HB1 ALA A 32 22.651 0.074 7.628 1.00 0.00 H new ATOM 0 HB2 ALA A 32 21.390 1.095 6.898 1.00 0.00 H new ATOM 0 HB3 ALA A 32 22.182 -0.169 5.929 1.00 0.00 H new ATOM 449 N VAL A 33 24.704 -0.156 5.196 1.00 0.00 N ATOM 450 CA VAL A 33 25.912 -0.921 4.910 1.00 0.00 C ATOM 451 C VAL A 33 26.982 -0.025 4.294 1.00 0.00 C ATOM 452 O VAL A 33 26.813 0.475 3.181 1.00 0.00 O ATOM 453 CB VAL A 33 25.588 -2.067 3.950 1.00 0.00 C ATOM 454 CG1 VAL A 33 26.851 -2.893 3.698 1.00 0.00 C ATOM 455 CG2 VAL A 33 24.510 -2.959 4.569 1.00 0.00 C ATOM 0 H VAL A 33 23.876 -0.462 4.685 1.00 0.00 H new ATOM 0 HA VAL A 33 26.292 -1.328 5.847 1.00 0.00 H new ATOM 0 HB VAL A 33 25.226 -1.660 3.006 1.00 0.00 H new ATOM 0 HG11 VAL A 33 26.621 -3.710 3.014 1.00 0.00 H new ATOM 0 HG12 VAL A 33 27.620 -2.257 3.259 1.00 0.00 H new ATOM 0 HG13 VAL A 33 27.213 -3.301 4.642 1.00 0.00 H new ATOM 0 HG21 VAL A 33 24.278 -3.776 3.886 1.00 0.00 H new ATOM 0 HG22 VAL A 33 24.873 -3.366 5.513 1.00 0.00 H new ATOM 0 HG23 VAL A 33 23.610 -2.371 4.750 1.00 0.00 H new HETATM 465 N NH2 A 34 28.082 0.209 4.955 1.00 0.00 N TER 468 NH2 A 34