USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 176 hydrogens (5 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 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -0.188 X(o=-0.19,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc=-0.00418 X(o=-0.0042,f=0) USER MOD Single : A 17 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.469) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1B -15.798 -0.838 2.263 1.00 0.00 C HETATM 2 O ACE A 1B -15.810 -2.037 1.975 1.00 0.00 O HETATM 3 CH3 ACE A 1B -15.566 -0.393 3.707 1.00 0.00 C HETATM 0 H1 ACE A 1B -14.674 0.231 3.756 1.00 0.00 H new HETATM 0 H2 ACE A 1B -16.427 0.177 4.055 1.00 0.00 H new HETATM 0 H3 ACE A 1B -15.431 -1.270 4.341 1.00 0.00 H new ATOM 7 N ASN A 1 -15.985 0.153 1.379 1.00 0.00 N ATOM 8 CA ASN A 1 -16.249 -0.083 -0.067 1.00 0.00 C ATOM 9 C ASN A 1 -15.323 0.864 -0.877 1.00 0.00 C ATOM 10 O ASN A 1 -15.427 2.090 -0.757 1.00 0.00 O ATOM 11 CB ASN A 1 -17.743 0.161 -0.430 1.00 0.00 C ATOM 12 CG ASN A 1 -18.749 -0.841 0.174 1.00 0.00 C ATOM 13 OD1 ASN A 1 -19.406 -0.562 1.177 1.00 0.00 O ATOM 14 ND2 ASN A 1 -18.882 -2.019 -0.416 1.00 0.00 N ATOM 0 H ASN A 1 -15.960 1.140 1.635 1.00 0.00 H new ATOM 0 HA ASN A 1 -16.040 -1.125 -0.311 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -18.018 1.164 -0.105 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -17.843 0.139 -1.515 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -19.534 -2.707 -0.040 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -18.332 -2.238 -1.247 1.00 0.00 H new ATOM 21 N GLU A 2 -14.436 0.265 -1.707 1.00 0.00 N ATOM 22 CA GLU A 2 -13.479 0.977 -2.611 1.00 0.00 C ATOM 23 C GLU A 2 -12.275 1.685 -1.906 1.00 0.00 C ATOM 24 O GLU A 2 -11.134 1.551 -2.362 1.00 0.00 O ATOM 25 CB GLU A 2 -14.230 1.854 -3.659 1.00 0.00 C ATOM 26 CG GLU A 2 -13.399 2.254 -4.898 1.00 0.00 C ATOM 27 CD GLU A 2 -14.199 3.094 -5.895 1.00 0.00 C ATOM 28 OE1 GLU A 2 -14.808 2.613 -6.851 1.00 0.00 O ATOM 29 OE2 GLU A 2 -14.157 4.433 -5.599 1.00 0.00 O ATOM 0 H GLU A 2 -14.358 -0.750 -1.774 1.00 0.00 H new ATOM 0 HA GLU A 2 -12.967 0.192 -3.168 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -15.115 1.313 -3.994 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -14.578 2.762 -3.167 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -12.522 2.815 -4.577 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -13.037 1.354 -5.395 1.00 0.00 H new ATOM 37 N VAL A 3 -12.526 2.415 -0.807 1.00 0.00 N ATOM 38 CA VAL A 3 -11.493 3.112 0.005 1.00 0.00 C ATOM 39 C VAL A 3 -10.617 2.076 0.777 1.00 0.00 C ATOM 40 O VAL A 3 -9.398 2.071 0.596 1.00 0.00 O ATOM 41 CB VAL A 3 -12.163 4.198 0.921 1.00 0.00 C ATOM 42 CG1 VAL A 3 -11.136 4.976 1.768 1.00 0.00 C ATOM 43 CG2 VAL A 3 -13.021 5.236 0.157 1.00 0.00 C ATOM 0 H VAL A 3 -13.470 2.545 -0.443 1.00 0.00 H new ATOM 0 HA VAL A 3 -10.807 3.653 -0.647 1.00 0.00 H new ATOM 0 HB VAL A 3 -12.818 3.609 1.563 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.654 5.713 2.382 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.596 4.282 2.412 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.431 5.483 1.109 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.446 5.948 0.864 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.396 5.767 -0.561 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -13.826 4.725 -0.371 1.00 0.00 H new ATOM 53 N SER A 4 -11.243 1.208 1.598 1.00 0.00 N ATOM 54 CA SER A 4 -10.538 0.136 2.362 1.00 0.00 C ATOM 55 C SER A 4 -9.609 -0.796 1.515 1.00 0.00 C ATOM 56 O SER A 4 -8.446 -0.987 1.880 1.00 0.00 O ATOM 57 CB SER A 4 -11.569 -0.669 3.191 1.00 0.00 C ATOM 58 OG SER A 4 -12.511 -1.356 2.371 1.00 0.00 O ATOM 0 H SER A 4 -12.251 1.223 1.756 1.00 0.00 H new ATOM 0 HA SER A 4 -9.840 0.646 3.026 1.00 0.00 H new ATOM 0 HB2 SER A 4 -11.044 -1.390 3.817 1.00 0.00 H new ATOM 0 HB3 SER A 4 -12.100 0.008 3.860 1.00 0.00 H new ATOM 0 HG SER A 4 -13.139 -1.850 2.938 1.00 0.00 H new ATOM 64 N GLU A 5 -10.117 -1.318 0.377 1.00 0.00 N ATOM 65 CA GLU A 5 -9.338 -2.184 -0.554 1.00 0.00 C ATOM 66 C GLU A 5 -8.091 -1.513 -1.212 1.00 0.00 C ATOM 67 O GLU A 5 -7.013 -2.111 -1.193 1.00 0.00 O ATOM 68 CB GLU A 5 -10.276 -2.866 -1.595 1.00 0.00 C ATOM 69 CG GLU A 5 -11.139 -1.952 -2.493 1.00 0.00 C ATOM 70 CD GLU A 5 -12.051 -2.729 -3.444 1.00 0.00 C ATOM 71 OE1 GLU A 5 -13.230 -2.981 -3.196 1.00 0.00 O ATOM 72 OE2 GLU A 5 -11.404 -3.104 -4.594 1.00 0.00 O ATOM 0 H GLU A 5 -11.077 -1.155 0.073 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.898 -2.958 0.074 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -9.660 -3.488 -2.244 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -10.946 -3.535 -1.055 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.749 -1.305 -1.862 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -10.485 -1.304 -3.076 1.00 0.00 H new ATOM 80 N ARG A 6 -8.233 -0.286 -1.757 1.00 0.00 N ATOM 81 CA ARG A 6 -7.105 0.470 -2.373 1.00 0.00 C ATOM 82 C ARG A 6 -6.012 0.949 -1.365 1.00 0.00 C ATOM 83 O ARG A 6 -4.830 0.860 -1.709 1.00 0.00 O ATOM 84 CB ARG A 6 -7.703 1.628 -3.224 1.00 0.00 C ATOM 85 CG ARG A 6 -6.722 2.294 -4.218 1.00 0.00 C ATOM 86 CD ARG A 6 -7.347 3.484 -4.976 1.00 0.00 C ATOM 87 NE ARG A 6 -6.369 4.092 -5.909 1.00 0.00 N ATOM 88 CZ ARG A 6 -6.626 5.148 -6.706 1.00 0.00 C ATOM 89 NH1 ARG A 6 -7.799 5.778 -6.752 1.00 0.00 N ATOM 90 NH2 ARG A 6 -5.656 5.585 -7.489 1.00 0.00 N ATOM 0 H ARG A 6 -9.123 0.211 -1.786 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.551 -0.213 -3.016 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.555 1.243 -3.784 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.085 2.393 -2.548 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.841 2.638 -3.675 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.382 1.550 -4.938 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.223 3.147 -5.530 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.690 4.234 -4.263 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.436 3.682 -5.951 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.569 5.466 -6.160 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.927 6.572 -7.379 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.746 5.125 -7.478 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.817 6.382 -8.104 1.00 0.00 H new ATOM 103 N VAL A 7 -6.368 1.440 -0.152 1.00 0.00 N ATOM 104 CA VAL A 7 -5.380 1.868 0.891 1.00 0.00 C ATOM 105 C VAL A 7 -4.437 0.672 1.293 1.00 0.00 C ATOM 106 O VAL A 7 -3.223 0.872 1.375 1.00 0.00 O ATOM 107 CB VAL A 7 -6.125 2.550 2.095 1.00 0.00 C ATOM 108 CG1 VAL A 7 -5.195 2.907 3.278 1.00 0.00 C ATOM 109 CG2 VAL A 7 -6.863 3.854 1.698 1.00 0.00 C ATOM 0 H VAL A 7 -7.340 1.553 0.137 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.714 2.629 0.485 1.00 0.00 H new ATOM 0 HB VAL A 7 -6.841 1.788 2.402 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.779 3.374 4.071 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.726 2.000 3.658 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -4.424 3.599 2.939 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.356 4.274 2.574 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.144 4.574 1.306 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.608 3.632 0.934 1.00 0.00 H new ATOM 119 N HIS A 8 -4.996 -0.545 1.513 1.00 0.00 N ATOM 120 CA HIS A 8 -4.243 -1.777 1.843 1.00 0.00 C ATOM 121 C HIS A 8 -3.147 -2.129 0.788 1.00 0.00 C ATOM 122 O HIS A 8 -1.985 -2.320 1.156 1.00 0.00 O ATOM 123 CB HIS A 8 -5.267 -2.940 1.970 1.00 0.00 C ATOM 124 CG HIS A 8 -4.779 -4.032 2.911 1.00 0.00 C ATOM 125 ND1 HIS A 8 -5.476 -4.504 4.020 1.00 0.00 N ATOM 126 CD2 HIS A 8 -3.574 -4.722 2.745 1.00 0.00 C ATOM 127 CE1 HIS A 8 -4.586 -5.469 4.432 1.00 0.00 C ATOM 128 NE2 HIS A 8 -3.423 -5.671 3.738 1.00 0.00 N ATOM 0 H HIS A 8 -6.003 -0.698 1.464 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.710 -1.615 2.780 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -6.217 -2.548 2.332 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.453 -3.368 0.985 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.863 -4.539 1.953 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.805 -6.068 5.304 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -2.664 -6.332 3.906 1.00 0.00 H new ATOM 136 N VAL A 9 -3.533 -2.189 -0.508 1.00 0.00 N ATOM 137 CA VAL A 9 -2.606 -2.512 -1.625 1.00 0.00 C ATOM 138 C VAL A 9 -1.506 -1.417 -1.875 1.00 0.00 C ATOM 139 O VAL A 9 -0.386 -1.778 -2.249 1.00 0.00 O ATOM 140 CB VAL A 9 -3.387 -2.959 -2.912 1.00 0.00 C ATOM 141 CG1 VAL A 9 -4.417 -4.091 -2.679 1.00 0.00 C ATOM 142 CG2 VAL A 9 -4.058 -1.844 -3.740 1.00 0.00 C ATOM 0 H VAL A 9 -4.491 -2.016 -0.811 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.025 -3.380 -1.311 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.557 -3.339 -3.508 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.908 -4.335 -3.621 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.906 -4.975 -2.296 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.163 -3.761 -1.955 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.563 -2.283 -4.600 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -4.786 -1.319 -3.121 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.300 -1.141 -4.085 1.00 0.00 H new ATOM 152 N TYR A 10 -1.810 -0.111 -1.665 1.00 0.00 N ATOM 153 CA TYR A 10 -0.829 1.001 -1.820 1.00 0.00 C ATOM 154 C TYR A 10 0.284 0.990 -0.716 1.00 0.00 C ATOM 155 O TYR A 10 1.448 1.210 -1.055 1.00 0.00 O ATOM 156 CB TYR A 10 -1.604 2.357 -1.873 1.00 0.00 C ATOM 157 CG TYR A 10 -0.772 3.544 -2.397 1.00 0.00 C ATOM 158 CD1 TYR A 10 -0.645 3.763 -3.773 1.00 0.00 C ATOM 159 CD2 TYR A 10 -0.133 4.413 -1.504 1.00 0.00 C ATOM 160 CE1 TYR A 10 0.111 4.833 -4.249 1.00 0.00 C ATOM 161 CE2 TYR A 10 0.622 5.482 -1.981 1.00 0.00 C ATOM 162 CZ TYR A 10 0.744 5.692 -3.353 1.00 0.00 C ATOM 163 OH TYR A 10 1.489 6.745 -3.822 1.00 0.00 O ATOM 0 H TYR A 10 -2.739 0.203 -1.384 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.291 0.862 -2.758 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.482 2.236 -2.508 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.965 2.595 -0.872 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.135 3.100 -4.470 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.226 4.254 -0.440 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.206 4.996 -5.312 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.113 6.148 -1.287 1.00 0.00 H new ATOM 0 HH TYR A 10 1.861 7.245 -3.066 1.00 0.00 H new ATOM 173 N HIS A 11 -0.062 0.750 0.571 1.00 0.00 N ATOM 174 CA HIS A 11 0.919 0.667 1.694 1.00 0.00 C ATOM 175 C HIS A 11 1.921 -0.529 1.598 1.00 0.00 C ATOM 176 O HIS A 11 3.071 -0.360 2.012 1.00 0.00 O ATOM 177 CB HIS A 11 0.160 0.672 3.049 1.00 0.00 C ATOM 178 CG HIS A 11 -0.255 2.061 3.546 1.00 0.00 C ATOM 179 ND1 HIS A 11 0.144 2.585 4.775 1.00 0.00 N ATOM 180 CD2 HIS A 11 -1.136 2.949 2.898 1.00 0.00 C ATOM 181 CE1 HIS A 11 -0.551 3.769 4.745 1.00 0.00 C ATOM 182 NE2 HIS A 11 -1.336 4.078 3.668 1.00 0.00 N ATOM 0 H HIS A 11 -1.028 0.608 0.866 1.00 0.00 H new ATOM 0 HA HIS A 11 1.551 1.552 1.620 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.733 0.054 2.952 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.791 0.204 3.805 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.591 2.772 1.935 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.478 4.458 5.574 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -1.905 4.905 3.486 1.00 0.00 H new ATOM 190 N ILE A 12 1.510 -1.712 1.075 1.00 0.00 N ATOM 191 CA ILE A 12 2.409 -2.897 0.891 1.00 0.00 C ATOM 192 C ILE A 12 3.555 -2.533 -0.124 1.00 0.00 C ATOM 193 O ILE A 12 4.727 -2.728 0.210 1.00 0.00 O ATOM 194 CB ILE A 12 1.585 -4.191 0.526 1.00 0.00 C ATOM 195 CG1 ILE A 12 0.617 -4.628 1.670 1.00 0.00 C ATOM 196 CG2 ILE A 12 2.492 -5.393 0.145 1.00 0.00 C ATOM 197 CD1 ILE A 12 -0.438 -5.678 1.282 1.00 0.00 C ATOM 0 H ILE A 12 0.552 -1.879 0.768 1.00 0.00 H new ATOM 0 HA ILE A 12 2.900 -3.148 1.831 1.00 0.00 H new ATOM 0 HB ILE A 12 0.995 -3.908 -0.346 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.212 -5.023 2.494 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.102 -3.743 2.044 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.871 -6.255 -0.096 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.100 -5.130 -0.721 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.143 -5.638 0.984 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.057 -5.910 2.149 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.066 -5.285 0.483 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.060 -6.585 0.939 1.00 0.00 H new ATOM 209 N LEU A 13 3.222 -2.000 -1.323 1.00 0.00 N ATOM 210 CA LEU A 13 4.226 -1.570 -2.337 1.00 0.00 C ATOM 211 C LEU A 13 5.081 -0.345 -1.863 1.00 0.00 C ATOM 212 O LEU A 13 6.292 -0.372 -2.092 1.00 0.00 O ATOM 213 CB LEU A 13 3.547 -1.302 -3.718 1.00 0.00 C ATOM 214 CG LEU A 13 3.234 -2.543 -4.606 1.00 0.00 C ATOM 215 CD1 LEU A 13 2.119 -3.458 -4.057 1.00 0.00 C ATOM 216 CD2 LEU A 13 2.873 -2.104 -6.041 1.00 0.00 C ATOM 0 H LEU A 13 2.256 -1.855 -1.618 1.00 0.00 H new ATOM 0 HA LEU A 13 4.926 -2.397 -2.460 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.613 -0.770 -3.538 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.191 -0.632 -4.288 1.00 0.00 H new ATOM 0 HG LEU A 13 4.149 -3.135 -4.601 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.968 -4.296 -4.738 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.408 -3.835 -3.076 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.193 -2.890 -3.969 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.657 -2.984 -6.647 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.995 -1.458 -6.014 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.711 -1.560 -6.477 1.00 0.00 H new ATOM 228 N LYS A 14 4.496 0.687 -1.194 1.00 0.00 N ATOM 229 CA LYS A 14 5.248 1.867 -0.670 1.00 0.00 C ATOM 230 C LYS A 14 6.403 1.518 0.327 1.00 0.00 C ATOM 231 O LYS A 14 7.506 2.050 0.192 1.00 0.00 O ATOM 232 CB LYS A 14 4.221 2.868 -0.064 1.00 0.00 C ATOM 233 CG LYS A 14 4.784 4.272 0.259 1.00 0.00 C ATOM 234 CD LYS A 14 3.721 5.227 0.843 1.00 0.00 C ATOM 235 CE LYS A 14 4.215 6.664 1.104 1.00 0.00 C ATOM 236 NZ LYS A 14 5.174 6.761 2.222 1.00 0.00 N ATOM 0 H LYS A 14 3.495 0.726 -1.003 1.00 0.00 H new ATOM 0 HA LYS A 14 5.775 2.325 -1.507 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.390 2.978 -0.761 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.814 2.438 0.851 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.606 4.174 0.969 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.198 4.710 -0.649 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.874 5.268 0.158 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.353 4.809 1.780 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.684 7.049 0.199 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.357 7.302 1.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.466 7.752 2.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.724 6.423 3.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.009 6.177 2.015 1.00 0.00 H new ATOM 249 N HIS A 15 6.134 0.632 1.308 1.00 0.00 N ATOM 250 CA HIS A 15 7.141 0.159 2.304 1.00 0.00 C ATOM 251 C HIS A 15 8.342 -0.631 1.680 1.00 0.00 C ATOM 252 O HIS A 15 9.479 -0.442 2.119 1.00 0.00 O ATOM 253 CB HIS A 15 6.394 -0.642 3.407 1.00 0.00 C ATOM 254 CG HIS A 15 7.273 -1.103 4.571 1.00 0.00 C ATOM 255 ND1 HIS A 15 7.446 -0.394 5.756 1.00 0.00 N ATOM 256 CD2 HIS A 15 7.999 -2.308 4.598 1.00 0.00 C ATOM 257 CE1 HIS A 15 8.286 -1.268 6.405 1.00 0.00 C ATOM 258 NE2 HIS A 15 8.673 -2.433 5.796 1.00 0.00 N ATOM 0 H HIS A 15 5.211 0.218 1.439 1.00 0.00 H new ATOM 0 HA HIS A 15 7.623 1.031 2.745 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.587 -0.024 3.802 1.00 0.00 H new ATOM 0 HB3 HIS A 15 5.931 -1.517 2.951 1.00 0.00 H new ATOM 0 HD2 HIS A 15 8.025 -3.031 3.796 1.00 0.00 H new ATOM 0 HE1 HIS A 15 8.642 -1.036 7.398 1.00 0.00 H new ATOM 0 HE2 HIS A 15 9.283 -3.178 6.131 1.00 0.00 H new ATOM 266 N ILE A 16 8.086 -1.497 0.678 1.00 0.00 N ATOM 267 CA ILE A 16 9.138 -2.285 -0.033 1.00 0.00 C ATOM 268 C ILE A 16 10.068 -1.353 -0.891 1.00 0.00 C ATOM 269 O ILE A 16 11.287 -1.438 -0.726 1.00 0.00 O ATOM 270 CB ILE A 16 8.516 -3.498 -0.827 1.00 0.00 C ATOM 271 CG1 ILE A 16 7.667 -4.459 0.074 1.00 0.00 C ATOM 272 CG2 ILE A 16 9.610 -4.336 -1.542 1.00 0.00 C ATOM 273 CD1 ILE A 16 6.708 -5.394 -0.682 1.00 0.00 C ATOM 0 H ILE A 16 7.144 -1.677 0.331 1.00 0.00 H new ATOM 0 HA ILE A 16 9.794 -2.740 0.709 1.00 0.00 H new ATOM 0 HB ILE A 16 7.853 -3.041 -1.562 1.00 0.00 H new ATOM 0 HG12 ILE A 16 8.348 -5.068 0.669 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.086 -3.856 0.772 1.00 0.00 H new ATOM 0 HG21 ILE A 16 9.143 -5.162 -2.078 1.00 0.00 H new ATOM 0 HG22 ILE A 16 10.149 -3.704 -2.248 1.00 0.00 H new ATOM 0 HG23 ILE A 16 10.307 -4.731 -0.803 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.169 -6.017 0.032 1.00 0.00 H new ATOM 0 HD12 ILE A 16 5.997 -4.799 -1.255 1.00 0.00 H new ATOM 0 HD13 ILE A 16 7.278 -6.030 -1.359 1.00 0.00 H new ATOM 285 N LYS A 17 9.524 -0.484 -1.776 1.00 0.00 N ATOM 286 CA LYS A 17 10.338 0.445 -2.617 1.00 0.00 C ATOM 287 C LYS A 17 11.139 1.548 -1.848 1.00 0.00 C ATOM 288 O LYS A 17 12.307 1.776 -2.177 1.00 0.00 O ATOM 289 CB LYS A 17 9.476 1.020 -3.780 1.00 0.00 C ATOM 290 CG LYS A 17 8.381 2.062 -3.431 1.00 0.00 C ATOM 291 CD LYS A 17 7.525 2.552 -4.622 1.00 0.00 C ATOM 292 CE LYS A 17 6.317 1.679 -5.026 1.00 0.00 C ATOM 293 NZ LYS A 17 6.679 0.426 -5.713 1.00 0.00 N ATOM 0 H LYS A 17 8.519 -0.402 -1.931 1.00 0.00 H new ATOM 0 HA LYS A 17 11.135 -0.170 -3.035 1.00 0.00 H new ATOM 0 HB2 LYS A 17 10.153 1.476 -4.503 1.00 0.00 H new ATOM 0 HB3 LYS A 17 8.992 0.182 -4.282 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.717 1.629 -2.683 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.860 2.926 -2.970 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.157 3.550 -4.386 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.177 2.650 -5.490 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.743 1.437 -4.132 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.664 2.261 -5.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.848 0.052 -6.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.440 0.612 -6.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.005 -0.272 -5.014 1.00 0.00 H new ATOM 306 N ASP A 18 10.531 2.213 -0.843 1.00 0.00 N ATOM 307 CA ASP A 18 11.207 3.258 -0.019 1.00 0.00 C ATOM 308 C ASP A 18 12.251 2.686 0.990 1.00 0.00 C ATOM 309 O ASP A 18 13.366 3.214 1.052 1.00 0.00 O ATOM 310 CB ASP A 18 10.162 4.157 0.701 1.00 0.00 C ATOM 311 CG ASP A 18 9.311 5.047 -0.222 1.00 0.00 C ATOM 312 OD1 ASP A 18 8.158 4.777 -0.554 1.00 0.00 O ATOM 313 OD2 ASP A 18 9.989 6.169 -0.627 1.00 0.00 O ATOM 0 H ASP A 18 9.561 2.047 -0.574 1.00 0.00 H new ATOM 0 HA ASP A 18 11.778 3.870 -0.717 1.00 0.00 H new ATOM 0 HB2 ASP A 18 9.494 3.518 1.278 1.00 0.00 H new ATOM 0 HB3 ASP A 18 10.686 4.796 1.412 1.00 0.00 H new ATOM 319 N GLY A 19 11.908 1.631 1.760 1.00 0.00 N ATOM 320 CA GLY A 19 12.840 0.987 2.716 1.00 0.00 C ATOM 321 C GLY A 19 14.004 0.207 2.064 1.00 0.00 C ATOM 322 O GLY A 19 15.159 0.624 2.190 1.00 0.00 O ATOM 0 H GLY A 19 10.983 1.202 1.738 1.00 0.00 H new ATOM 0 HA2 GLY A 19 13.256 1.755 3.368 1.00 0.00 H new ATOM 0 HA3 GLY A 19 12.274 0.304 3.349 1.00 0.00 H new ATOM 326 N LYS A 20 13.692 -0.902 1.366 1.00 0.00 N ATOM 327 CA LYS A 20 14.709 -1.726 0.652 1.00 0.00 C ATOM 328 C LYS A 20 15.121 -1.084 -0.708 1.00 0.00 C ATOM 329 O LYS A 20 16.258 -0.639 -0.862 1.00 0.00 O ATOM 330 CB LYS A 20 14.216 -3.202 0.500 1.00 0.00 C ATOM 331 CG LYS A 20 14.108 -4.034 1.800 1.00 0.00 C ATOM 332 CD LYS A 20 15.461 -4.394 2.457 1.00 0.00 C ATOM 333 CE LYS A 20 15.356 -5.304 3.697 1.00 0.00 C ATOM 334 NZ LYS A 20 14.775 -4.626 4.872 1.00 0.00 N ATOM 0 H LYS A 20 12.740 -1.256 1.276 1.00 0.00 H new ATOM 0 HA LYS A 20 15.615 -1.751 1.258 1.00 0.00 H new ATOM 0 HB2 LYS A 20 13.236 -3.186 0.023 1.00 0.00 H new ATOM 0 HB3 LYS A 20 14.893 -3.719 -0.180 1.00 0.00 H new ATOM 0 HG2 LYS A 20 13.507 -3.479 2.520 1.00 0.00 H new ATOM 0 HG3 LYS A 20 13.571 -4.956 1.580 1.00 0.00 H new ATOM 0 HD2 LYS A 20 16.090 -4.886 1.715 1.00 0.00 H new ATOM 0 HD3 LYS A 20 15.967 -3.472 2.742 1.00 0.00 H new ATOM 0 HE2 LYS A 20 14.747 -6.174 3.450 1.00 0.00 H new ATOM 0 HE3 LYS A 20 16.349 -5.673 3.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 14.732 -5.291 5.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 15.368 -3.812 5.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 13.815 -4.297 4.644 1.00 0.00 H new HETATM 347 N NH2 A 21 14.254 -1.003 -1.715 1.00 0.00 N TER 350 NH2 A 21