USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 207 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 LEU N :NH3+ -118:sc= 0.0312 (180deg=-0.042) USER MOD Single : A 5 HIS : no HD1:sc= -0.444 X(o=-0.44,f=-0.0055) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 157:sc= 1.1 USER MOD Single : A 14 ASN : amide:sc= 1.23 K(o=1.2,f=-0.021) USER MOD Single : A 15 LYS NZ :NH3+ 162:sc= -0.0289 (180deg=-0.282) USER MOD Single : A 19 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00182) USER MOD Single : A 22 SER OG : rot 180:sc= -0.0564 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 14.156 -8.395 3.146 1.00 0.00 N ATOM 2 CA LEU A 1 12.929 -7.569 3.101 1.00 0.00 C ATOM 3 C LEU A 1 13.204 -6.253 2.386 1.00 0.00 C ATOM 4 O LEU A 1 14.313 -5.728 2.440 1.00 0.00 O ATOM 5 CB LEU A 1 12.414 -7.296 4.518 1.00 0.00 C ATOM 6 CG LEU A 1 11.912 -8.524 5.282 1.00 0.00 C ATOM 7 CD1 LEU A 1 11.506 -8.141 6.696 1.00 0.00 C ATOM 8 CD2 LEU A 1 10.742 -9.168 4.553 1.00 0.00 C ATOM 0 H1 LEU A 1 13.996 -9.282 2.627 1.00 0.00 H new ATOM 0 H2 LEU A 1 14.942 -7.874 2.707 1.00 0.00 H new ATOM 0 H3 LEU A 1 14.393 -8.610 4.135 1.00 0.00 H new ATOM 0 HA LEU A 1 12.165 -8.118 2.550 1.00 0.00 H new ATOM 0 HB2 LEU A 1 13.215 -6.833 5.094 1.00 0.00 H new ATOM 0 HB3 LEU A 1 11.603 -6.570 4.458 1.00 0.00 H new ATOM 0 HG LEU A 1 12.725 -9.248 5.337 1.00 0.00 H new ATOM 0 HD11 LEU A 1 11.152 -9.026 7.225 1.00 0.00 H new ATOM 0 HD12 LEU A 1 12.365 -7.724 7.221 1.00 0.00 H new ATOM 0 HD13 LEU A 1 10.709 -7.398 6.657 1.00 0.00 H new ATOM 0 HD21 LEU A 1 10.400 -10.039 5.112 1.00 0.00 H new ATOM 0 HD22 LEU A 1 9.927 -8.449 4.466 1.00 0.00 H new ATOM 0 HD23 LEU A 1 11.060 -9.478 3.557 1.00 0.00 H new ATOM 22 N ARG A 2 12.194 -5.733 1.706 1.00 0.00 N ATOM 23 CA ARG A 2 12.324 -4.476 0.985 1.00 0.00 C ATOM 24 C ARG A 2 11.670 -3.347 1.763 1.00 0.00 C ATOM 25 O ARG A 2 10.645 -3.539 2.416 1.00 0.00 O ATOM 26 CB ARG A 2 11.678 -4.581 -0.397 1.00 0.00 C ATOM 27 CG ARG A 2 12.644 -4.924 -1.524 1.00 0.00 C ATOM 28 CD ARG A 2 13.421 -6.199 -1.248 1.00 0.00 C ATOM 29 NE ARG A 2 14.306 -6.547 -2.358 1.00 0.00 N ATOM 30 CZ ARG A 2 14.889 -7.736 -2.502 1.00 0.00 C ATOM 31 NH1 ARG A 2 14.702 -8.687 -1.597 1.00 0.00 N ATOM 32 NH2 ARG A 2 15.661 -7.973 -3.553 1.00 0.00 N ATOM 0 H ARG A 2 11.272 -6.164 1.638 1.00 0.00 H new ATOM 0 HA ARG A 2 13.386 -4.262 0.868 1.00 0.00 H new ATOM 0 HB2 ARG A 2 10.897 -5.341 -0.362 1.00 0.00 H new ATOM 0 HB3 ARG A 2 11.191 -3.634 -0.629 1.00 0.00 H new ATOM 0 HG2 ARG A 2 12.088 -5.034 -2.455 1.00 0.00 H new ATOM 0 HG3 ARG A 2 13.342 -4.099 -1.665 1.00 0.00 H new ATOM 0 HD2 ARG A 2 14.010 -6.076 -0.339 1.00 0.00 H new ATOM 0 HD3 ARG A 2 12.724 -7.018 -1.069 1.00 0.00 H new ATOM 0 HE ARG A 2 14.488 -5.836 -3.066 1.00 0.00 H new ATOM 0 HH11 ARG A 2 14.109 -8.510 -0.786 1.00 0.00 H new ATOM 0 HH12 ARG A 2 15.151 -9.596 -1.712 1.00 0.00 H new ATOM 0 HH21 ARG A 2 15.809 -7.245 -4.252 1.00 0.00 H new ATOM 0 HH22 ARG A 2 16.107 -8.884 -3.663 1.00 0.00 H new ATOM 46 N LEU A 3 12.268 -2.173 1.679 1.00 0.00 N ATOM 47 CA LEU A 3 11.758 -0.999 2.366 1.00 0.00 C ATOM 48 C LEU A 3 10.775 -0.246 1.487 1.00 0.00 C ATOM 49 O LEU A 3 9.608 -0.095 1.827 1.00 0.00 O ATOM 50 CB LEU A 3 12.908 -0.071 2.761 1.00 0.00 C ATOM 51 CG LEU A 3 12.483 1.284 3.331 1.00 0.00 C ATOM 52 CD1 LEU A 3 11.611 1.097 4.558 1.00 0.00 C ATOM 53 CD2 LEU A 3 13.703 2.128 3.663 1.00 0.00 C ATOM 0 H LEU A 3 13.115 -2.006 1.137 1.00 0.00 H new ATOM 0 HA LEU A 3 11.241 -1.333 3.266 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.528 -0.580 3.499 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.533 0.101 1.885 1.00 0.00 H new ATOM 0 HG LEU A 3 11.899 1.808 2.574 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.319 2.072 4.949 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.719 0.532 4.288 1.00 0.00 H new ATOM 0 HD13 LEU A 3 12.168 0.552 5.321 1.00 0.00 H new ATOM 0 HD21 LEU A 3 13.382 3.088 4.067 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.314 1.609 4.402 1.00 0.00 H new ATOM 0 HD23 LEU A 3 14.289 2.293 2.759 1.00 0.00 H new ATOM 65 N ILE A 4 11.254 0.195 0.342 1.00 0.00 N ATOM 66 CA ILE A 4 10.467 1.036 -0.550 1.00 0.00 C ATOM 67 C ILE A 4 9.266 0.285 -1.114 1.00 0.00 C ATOM 68 O ILE A 4 8.201 0.860 -1.326 1.00 0.00 O ATOM 69 CB ILE A 4 11.347 1.583 -1.685 1.00 0.00 C ATOM 70 CG1 ILE A 4 12.315 2.627 -1.125 1.00 0.00 C ATOM 71 CG2 ILE A 4 10.505 2.165 -2.812 1.00 0.00 C ATOM 72 CD1 ILE A 4 11.638 3.881 -0.603 1.00 0.00 C ATOM 0 H ILE A 4 12.192 -0.015 0.001 1.00 0.00 H new ATOM 0 HA ILE A 4 10.085 1.874 0.033 1.00 0.00 H new ATOM 0 HB ILE A 4 11.920 0.759 -2.109 1.00 0.00 H new ATOM 0 HG12 ILE A 4 12.892 2.176 -0.318 1.00 0.00 H new ATOM 0 HG13 ILE A 4 13.023 2.907 -1.906 1.00 0.00 H new ATOM 0 HG21 ILE A 4 11.160 2.543 -3.598 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.858 1.389 -3.221 1.00 0.00 H new ATOM 0 HG23 ILE A 4 9.894 2.981 -2.426 1.00 0.00 H new ATOM 0 HD11 ILE A 4 12.392 4.571 -0.224 1.00 0.00 H new ATOM 0 HD12 ILE A 4 11.083 4.358 -1.411 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.951 3.616 0.201 1.00 0.00 H new ATOM 84 N HIS A 5 9.430 -1.011 -1.312 1.00 0.00 N ATOM 85 CA HIS A 5 8.352 -1.831 -1.854 1.00 0.00 C ATOM 86 C HIS A 5 7.317 -2.097 -0.772 1.00 0.00 C ATOM 87 O HIS A 5 6.154 -2.374 -1.058 1.00 0.00 O ATOM 88 CB HIS A 5 8.902 -3.146 -2.412 1.00 0.00 C ATOM 89 CG HIS A 5 9.973 -2.951 -3.440 1.00 0.00 C ATOM 90 ND1 HIS A 5 9.801 -3.198 -4.783 1.00 0.00 N ATOM 91 CD2 HIS A 5 11.246 -2.519 -3.301 1.00 0.00 C ATOM 92 CE1 HIS A 5 10.926 -2.929 -5.421 1.00 0.00 C ATOM 93 NE2 HIS A 5 11.816 -2.515 -4.545 1.00 0.00 N ATOM 0 H HIS A 5 10.291 -1.519 -1.109 1.00 0.00 H new ATOM 0 HA HIS A 5 7.876 -1.293 -2.673 1.00 0.00 H new ATOM 0 HB2 HIS A 5 9.300 -3.743 -1.591 1.00 0.00 H new ATOM 0 HB3 HIS A 5 8.084 -3.716 -2.853 1.00 0.00 H new ATOM 0 HD2 HIS A 5 11.725 -2.230 -2.377 1.00 0.00 H new ATOM 0 HE1 HIS A 5 11.088 -3.032 -6.484 1.00 0.00 H new ATOM 0 HE2 HIS A 5 12.774 -2.237 -4.758 1.00 0.00 H new ATOM 102 N ALA A 6 7.749 -1.975 0.475 1.00 0.00 N ATOM 103 CA ALA A 6 6.861 -2.113 1.612 1.00 0.00 C ATOM 104 C ALA A 6 6.163 -0.791 1.836 1.00 0.00 C ATOM 105 O ALA A 6 4.999 -0.739 2.221 1.00 0.00 O ATOM 106 CB ALA A 6 7.647 -2.512 2.848 1.00 0.00 C ATOM 0 H ALA A 6 8.719 -1.779 0.722 1.00 0.00 H new ATOM 0 HA ALA A 6 6.124 -2.892 1.416 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.968 -2.612 3.695 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.147 -3.464 2.670 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.391 -1.747 3.069 1.00 0.00 H new ATOM 112 N VAL A 7 6.911 0.274 1.584 1.00 0.00 N ATOM 113 CA VAL A 7 6.387 1.624 1.615 1.00 0.00 C ATOM 114 C VAL A 7 5.241 1.775 0.631 1.00 0.00 C ATOM 115 O VAL A 7 4.140 2.170 0.998 1.00 0.00 O ATOM 116 CB VAL A 7 7.493 2.650 1.277 1.00 0.00 C ATOM 117 CG1 VAL A 7 6.909 3.991 0.844 1.00 0.00 C ATOM 118 CG2 VAL A 7 8.417 2.825 2.465 1.00 0.00 C ATOM 0 H VAL A 7 7.903 0.221 1.352 1.00 0.00 H new ATOM 0 HA VAL A 7 6.021 1.816 2.624 1.00 0.00 H new ATOM 0 HB VAL A 7 8.065 2.262 0.434 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.719 4.684 0.616 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.291 3.850 -0.043 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.299 4.399 1.650 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.193 3.549 2.219 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.845 3.183 3.321 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.878 1.869 2.711 1.00 0.00 H new ATOM 128 N ARG A 8 5.505 1.444 -0.619 1.00 0.00 N ATOM 129 CA ARG A 8 4.512 1.595 -1.663 1.00 0.00 C ATOM 130 C ARG A 8 3.354 0.633 -1.449 1.00 0.00 C ATOM 131 O ARG A 8 2.194 0.990 -1.647 1.00 0.00 O ATOM 132 CB ARG A 8 5.160 1.398 -3.023 1.00 0.00 C ATOM 133 CG ARG A 8 6.209 2.454 -3.317 1.00 0.00 C ATOM 134 CD ARG A 8 6.840 2.250 -4.681 1.00 0.00 C ATOM 135 NE ARG A 8 7.911 3.208 -4.936 1.00 0.00 N ATOM 136 CZ ARG A 8 8.972 2.949 -5.700 1.00 0.00 C ATOM 137 NH1 ARG A 8 9.096 1.764 -6.287 1.00 0.00 N ATOM 138 NH2 ARG A 8 9.907 3.873 -5.873 1.00 0.00 N ATOM 0 H ARG A 8 6.399 1.069 -0.935 1.00 0.00 H new ATOM 0 HA ARG A 8 4.104 2.605 -1.624 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.620 0.410 -3.065 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.393 1.426 -3.797 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.753 3.443 -3.271 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.982 2.423 -2.549 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.236 1.237 -4.750 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.076 2.347 -5.452 1.00 0.00 H new ATOM 0 HE ARG A 8 7.844 4.130 -4.504 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.379 1.051 -6.153 1.00 0.00 H new ATOM 0 HH12 ARG A 8 9.908 1.567 -6.871 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.815 4.783 -5.421 1.00 0.00 H new ATOM 0 HH22 ARG A 8 10.719 3.674 -6.458 1.00 0.00 H new ATOM 152 N GLY A 9 3.669 -0.573 -0.995 1.00 0.00 N ATOM 153 CA GLY A 9 2.635 -1.533 -0.649 1.00 0.00 C ATOM 154 C GLY A 9 1.916 -1.150 0.628 1.00 0.00 C ATOM 155 O GLY A 9 0.996 -1.838 1.069 1.00 0.00 O ATOM 0 H GLY A 9 4.624 -0.906 -0.859 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.915 -1.602 -1.465 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.081 -2.521 -0.533 1.00 0.00 H new ATOM 159 N TYR A 10 2.360 -0.066 1.236 1.00 0.00 N ATOM 160 CA TYR A 10 1.695 0.503 2.385 1.00 0.00 C ATOM 161 C TYR A 10 0.679 1.562 1.947 1.00 0.00 C ATOM 162 O TYR A 10 -0.523 1.390 2.151 1.00 0.00 O ATOM 163 CB TYR A 10 2.745 1.077 3.344 1.00 0.00 C ATOM 164 CG TYR A 10 2.285 2.236 4.193 1.00 0.00 C ATOM 165 CD1 TYR A 10 1.359 2.071 5.214 1.00 0.00 C ATOM 166 CD2 TYR A 10 2.810 3.498 3.980 1.00 0.00 C ATOM 167 CE1 TYR A 10 0.971 3.141 6.000 1.00 0.00 C ATOM 168 CE2 TYR A 10 2.427 4.571 4.754 1.00 0.00 C ATOM 169 CZ TYR A 10 1.509 4.391 5.765 1.00 0.00 C ATOM 170 OH TYR A 10 1.133 5.461 6.549 1.00 0.00 O ATOM 0 H TYR A 10 3.194 0.443 0.944 1.00 0.00 H new ATOM 0 HA TYR A 10 1.139 -0.273 2.912 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.084 0.278 4.004 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.608 1.397 2.760 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.936 1.094 5.397 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.534 3.645 3.192 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.251 3.000 6.793 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.845 5.550 4.569 1.00 0.00 H new ATOM 0 HH TYR A 10 1.605 6.266 6.251 1.00 0.00 H new ATOM 180 N TRP A 11 1.147 2.636 1.311 1.00 0.00 N ATOM 181 CA TRP A 11 0.273 3.772 1.021 1.00 0.00 C ATOM 182 C TRP A 11 -0.601 3.554 -0.218 1.00 0.00 C ATOM 183 O TRP A 11 -1.710 4.080 -0.285 1.00 0.00 O ATOM 184 CB TRP A 11 1.059 5.089 0.926 1.00 0.00 C ATOM 185 CG TRP A 11 2.089 5.166 -0.161 1.00 0.00 C ATOM 186 CD1 TRP A 11 3.365 4.692 -0.125 1.00 0.00 C ATOM 187 CD2 TRP A 11 1.937 5.805 -1.430 1.00 0.00 C ATOM 188 NE1 TRP A 11 4.011 4.981 -1.301 1.00 0.00 N ATOM 189 CE2 TRP A 11 3.155 5.666 -2.118 1.00 0.00 C ATOM 190 CE3 TRP A 11 0.883 6.474 -2.051 1.00 0.00 C ATOM 191 CZ2 TRP A 11 3.349 6.176 -3.398 1.00 0.00 C ATOM 192 CZ3 TRP A 11 1.074 6.982 -3.322 1.00 0.00 C ATOM 193 CH2 TRP A 11 2.301 6.832 -3.984 1.00 0.00 C ATOM 0 H TRP A 11 2.110 2.743 0.991 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.407 3.850 1.869 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.348 5.903 0.783 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.555 5.262 1.881 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.805 4.165 0.709 1.00 0.00 H new ATOM 0 HE1 TRP A 11 4.972 4.726 -1.528 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.065 6.593 -1.548 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.292 6.058 -3.910 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.265 7.503 -3.813 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.421 7.242 -4.976 1.00 0.00 H new ATOM 204 N LEU A 12 -0.145 2.745 -1.169 1.00 0.00 N ATOM 205 CA LEU A 12 -0.932 2.478 -2.372 1.00 0.00 C ATOM 206 C LEU A 12 -2.039 1.512 -2.025 1.00 0.00 C ATOM 207 O LEU A 12 -3.044 1.397 -2.720 1.00 0.00 O ATOM 208 CB LEU A 12 -0.058 1.884 -3.480 1.00 0.00 C ATOM 209 CG LEU A 12 1.000 2.826 -4.044 1.00 0.00 C ATOM 210 CD1 LEU A 12 1.886 2.100 -5.045 1.00 0.00 C ATOM 211 CD2 LEU A 12 0.335 4.019 -4.695 1.00 0.00 C ATOM 0 H LEU A 12 0.755 2.267 -1.133 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.349 3.416 -2.737 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.439 0.995 -3.092 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.704 1.558 -4.295 1.00 0.00 H new ATOM 0 HG LEU A 12 1.628 3.176 -3.225 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.634 2.790 -5.436 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.384 1.265 -4.552 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.275 1.724 -5.866 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.098 4.687 -5.095 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.311 3.679 -5.505 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.262 4.552 -3.955 1.00 0.00 H new ATOM 223 N THR A 13 -1.806 0.818 -0.933 1.00 0.00 N ATOM 224 CA THR A 13 -2.718 -0.135 -0.384 1.00 0.00 C ATOM 225 C THR A 13 -3.659 0.530 0.633 1.00 0.00 C ATOM 226 O THR A 13 -4.651 -0.056 1.073 1.00 0.00 O ATOM 227 CB THR A 13 -1.864 -1.213 0.285 1.00 0.00 C ATOM 228 OG1 THR A 13 -0.980 -1.797 -0.680 1.00 0.00 O ATOM 229 CG2 THR A 13 -2.703 -2.282 0.895 1.00 0.00 C ATOM 0 H THR A 13 -0.946 0.912 -0.393 1.00 0.00 H new ATOM 0 HA THR A 13 -3.352 -0.564 -1.160 1.00 0.00 H new ATOM 0 HB THR A 13 -1.291 -0.736 1.081 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.211 -2.195 -0.221 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.059 -3.029 1.360 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.356 -1.845 1.650 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.308 -2.755 0.122 1.00 0.00 H new ATOM 237 N ASN A 14 -3.340 1.766 0.996 1.00 0.00 N ATOM 238 CA ASN A 14 -4.083 2.478 2.030 1.00 0.00 C ATOM 239 C ASN A 14 -5.064 3.495 1.457 1.00 0.00 C ATOM 240 O ASN A 14 -6.232 3.519 1.844 1.00 0.00 O ATOM 241 CB ASN A 14 -3.124 3.189 2.970 1.00 0.00 C ATOM 242 CG ASN A 14 -3.005 2.499 4.315 1.00 0.00 C ATOM 243 OD1 ASN A 14 -3.742 2.810 5.253 1.00 0.00 O ATOM 244 ND2 ASN A 14 -2.081 1.560 4.420 1.00 0.00 N ATOM 0 H ASN A 14 -2.570 2.298 0.589 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.660 1.728 2.571 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.139 3.243 2.505 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.462 4.214 3.121 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.957 1.062 5.302 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.491 1.333 3.619 1.00 0.00 H new ATOM 251 N LYS A 15 -4.576 4.352 0.556 1.00 0.00 N ATOM 252 CA LYS A 15 -5.392 5.433 -0.008 1.00 0.00 C ATOM 253 C LYS A 15 -6.628 4.870 -0.677 1.00 0.00 C ATOM 254 O LYS A 15 -7.723 5.421 -0.572 1.00 0.00 O ATOM 255 CB LYS A 15 -4.587 6.232 -1.029 1.00 0.00 C ATOM 256 CG LYS A 15 -3.240 6.702 -0.516 1.00 0.00 C ATOM 257 CD LYS A 15 -3.385 7.577 0.722 1.00 0.00 C ATOM 258 CE LYS A 15 -2.107 8.347 1.013 1.00 0.00 C ATOM 259 NZ LYS A 15 -1.842 9.387 -0.018 1.00 0.00 N ATOM 0 H LYS A 15 -3.620 4.319 0.201 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.692 6.090 0.808 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.433 5.618 -1.917 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.170 7.099 -1.339 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.618 5.838 -0.281 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.727 7.261 -1.299 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.208 8.277 0.580 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.640 6.955 1.580 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.181 8.818 1.993 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.267 7.654 1.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.161 10.079 0.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.450 8.939 -0.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.730 9.871 -0.259 1.00 0.00 H new ATOM 273 N VAL A 16 -6.420 3.772 -1.367 1.00 0.00 N ATOM 274 CA VAL A 16 -7.476 3.020 -1.998 1.00 0.00 C ATOM 275 C VAL A 16 -8.521 2.563 -0.978 1.00 0.00 C ATOM 276 O VAL A 16 -8.204 1.866 -0.010 1.00 0.00 O ATOM 277 CB VAL A 16 -6.877 1.795 -2.718 1.00 0.00 C ATOM 278 CG1 VAL A 16 -5.917 1.067 -1.787 1.00 0.00 C ATOM 279 CG2 VAL A 16 -7.973 0.860 -3.218 1.00 0.00 C ATOM 0 H VAL A 16 -5.493 3.370 -1.507 1.00 0.00 H new ATOM 0 HA VAL A 16 -7.972 3.668 -2.720 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.323 2.140 -3.591 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -5.497 0.202 -2.301 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.112 1.741 -1.494 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -6.454 0.735 -0.898 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.521 0.006 -3.721 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -8.567 0.511 -2.373 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.616 1.394 -3.917 1.00 0.00 H new ATOM 289 N PRO A 17 -9.770 3.001 -1.149 1.00 0.00 N ATOM 290 CA PRO A 17 -10.880 2.489 -0.363 1.00 0.00 C ATOM 291 C PRO A 17 -11.086 1.004 -0.631 1.00 0.00 C ATOM 292 O PRO A 17 -11.345 0.593 -1.765 1.00 0.00 O ATOM 293 CB PRO A 17 -12.091 3.309 -0.818 1.00 0.00 C ATOM 294 CG PRO A 17 -11.677 3.991 -2.081 1.00 0.00 C ATOM 295 CD PRO A 17 -10.173 4.052 -2.085 1.00 0.00 C ATOM 0 HA PRO A 17 -10.709 2.581 0.709 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -12.955 2.667 -0.987 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -12.377 4.036 -0.058 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -12.042 3.444 -2.950 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -12.102 4.993 -2.134 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -9.770 3.874 -3.082 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -9.813 5.030 -1.765 1.00 0.00 H new ATOM 303 N ILE A 18 -10.947 0.214 0.417 1.00 0.00 N ATOM 304 CA ILE A 18 -11.027 -1.237 0.321 1.00 0.00 C ATOM 305 C ILE A 18 -12.085 -1.783 1.268 1.00 0.00 C ATOM 306 O ILE A 18 -11.864 -2.764 1.980 1.00 0.00 O ATOM 307 CB ILE A 18 -9.667 -1.891 0.646 1.00 0.00 C ATOM 308 CG1 ILE A 18 -9.061 -1.246 1.897 1.00 0.00 C ATOM 309 CG2 ILE A 18 -8.720 -1.771 -0.540 1.00 0.00 C ATOM 310 CD1 ILE A 18 -7.790 -1.910 2.374 1.00 0.00 C ATOM 0 H ILE A 18 -10.775 0.558 1.362 1.00 0.00 H new ATOM 0 HA ILE A 18 -11.302 -1.481 -0.705 1.00 0.00 H new ATOM 0 HB ILE A 18 -9.824 -2.951 0.845 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -8.855 -0.196 1.689 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -9.797 -1.273 2.701 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -7.766 -2.237 -0.293 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -9.155 -2.271 -1.405 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -8.560 -0.718 -0.772 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -7.423 -1.397 3.263 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -7.993 -2.953 2.616 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -7.036 -1.860 1.588 1.00 0.00 H new ATOM 322 N LYS A 19 -13.234 -1.135 1.276 1.00 0.00 N ATOM 323 CA LYS A 19 -14.337 -1.554 2.125 1.00 0.00 C ATOM 324 C LYS A 19 -15.060 -2.739 1.498 1.00 0.00 C ATOM 325 O LYS A 19 -15.601 -3.598 2.197 1.00 0.00 O ATOM 326 CB LYS A 19 -15.307 -0.394 2.349 1.00 0.00 C ATOM 327 CG LYS A 19 -14.725 0.744 3.176 1.00 0.00 C ATOM 328 CD LYS A 19 -14.447 0.309 4.606 1.00 0.00 C ATOM 329 CE LYS A 19 -14.169 1.501 5.513 1.00 0.00 C ATOM 330 NZ LYS A 19 -12.973 2.275 5.087 1.00 0.00 N ATOM 0 H LYS A 19 -13.430 -0.314 0.703 1.00 0.00 H new ATOM 0 HA LYS A 19 -13.938 -1.860 3.092 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -15.621 -0.003 1.381 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -16.201 -0.771 2.846 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -13.801 1.094 2.715 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -15.419 1.585 3.179 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -15.301 -0.249 4.989 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -13.592 -0.367 4.621 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -15.039 2.158 5.521 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -14.025 1.150 6.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -12.818 3.064 5.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -12.139 1.654 5.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.125 2.649 4.129 1.00 0.00 H new ATOM 344 N ARG A 20 -15.055 -2.778 0.174 1.00 0.00 N ATOM 345 CA ARG A 20 -15.633 -3.891 -0.562 1.00 0.00 C ATOM 346 C ARG A 20 -14.551 -4.931 -0.832 1.00 0.00 C ATOM 347 O ARG A 20 -13.372 -4.593 -0.921 1.00 0.00 O ATOM 348 CB ARG A 20 -16.244 -3.422 -1.894 1.00 0.00 C ATOM 349 CG ARG A 20 -17.452 -2.503 -1.754 1.00 0.00 C ATOM 350 CD ARG A 20 -17.044 -1.078 -1.417 1.00 0.00 C ATOM 351 NE ARG A 20 -18.194 -0.182 -1.328 1.00 0.00 N ATOM 352 CZ ARG A 20 -18.141 1.124 -1.584 1.00 0.00 C ATOM 353 NH1 ARG A 20 -16.985 1.700 -1.896 1.00 0.00 N ATOM 354 NH2 ARG A 20 -19.243 1.857 -1.515 1.00 0.00 N ATOM 0 H ARG A 20 -14.655 -2.047 -0.415 1.00 0.00 H new ATOM 0 HA ARG A 20 -16.430 -4.327 0.040 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -15.476 -2.904 -2.468 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -16.537 -4.299 -2.472 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -18.021 -2.507 -2.684 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -18.111 -2.886 -0.975 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -16.505 -1.070 -0.469 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -16.356 -0.709 -2.178 1.00 0.00 H new ATOM 0 HE ARG A 20 -19.092 -0.580 -1.053 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -16.133 1.142 -1.940 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -16.950 2.701 -2.091 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -20.131 1.421 -1.266 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -19.203 2.857 -1.711 1.00 0.00 H new ATOM 368 N PRO A 21 -14.928 -6.213 -0.963 1.00 0.00 N ATOM 369 CA PRO A 21 -13.975 -7.292 -1.235 1.00 0.00 C ATOM 370 C PRO A 21 -13.607 -7.372 -2.714 1.00 0.00 C ATOM 371 O PRO A 21 -13.342 -8.449 -3.251 1.00 0.00 O ATOM 372 CB PRO A 21 -14.738 -8.538 -0.796 1.00 0.00 C ATOM 373 CG PRO A 21 -16.169 -8.208 -1.058 1.00 0.00 C ATOM 374 CD PRO A 21 -16.310 -6.721 -0.846 1.00 0.00 C ATOM 0 HA PRO A 21 -13.026 -7.154 -0.718 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -14.423 -9.416 -1.360 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -14.567 -8.758 0.258 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -16.451 -8.484 -2.074 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -16.824 -8.760 -0.384 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -16.965 -6.271 -1.592 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -16.737 -6.495 0.131 1.00 0.00 H new ATOM 382 N SER A 22 -13.596 -6.221 -3.363 1.00 0.00 N ATOM 383 CA SER A 22 -13.308 -6.127 -4.782 1.00 0.00 C ATOM 384 C SER A 22 -12.690 -4.765 -5.085 1.00 0.00 C ATOM 385 O SER A 22 -13.407 -3.747 -4.981 1.00 0.00 O ATOM 386 CB SER A 22 -14.590 -6.332 -5.596 1.00 0.00 C ATOM 387 OG SER A 22 -15.207 -7.572 -5.269 1.00 0.00 O ATOM 388 OXT SER A 22 -11.484 -4.717 -5.398 1.00 0.00 O ATOM 0 H SER A 22 -13.787 -5.323 -2.919 1.00 0.00 H new ATOM 0 HA SER A 22 -12.600 -6.907 -5.061 1.00 0.00 H new ATOM 0 HB2 SER A 22 -15.284 -5.514 -5.402 1.00 0.00 H new ATOM 0 HB3 SER A 22 -14.357 -6.307 -6.661 1.00 0.00 H new ATOM 0 HG SER A 22 -16.024 -7.681 -5.799 1.00 0.00 H new TER 394 SER A 22