USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 229 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.776 K(o=-0.78,f=-1.5) USER MOD Single : A 12 GLN : amide:sc=-0.00698 X(o=-0.007,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 97:sc= 1.07 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.0761 X(o=-0.076,f=-0.29) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -1.125 14.939 -8.282 1.00 15.12 C HETATM 2 O ACE A 1 -0.206 14.137 -8.442 1.00 24.41 O HETATM 3 CH3 ACE A 1 -2.102 15.249 -9.364 1.00 0.33 C HETATM 0 H1 ACE A 1 -3.108 14.994 -9.030 1.00 0.33 H new HETATM 0 H2 ACE A 1 -2.057 16.312 -9.601 1.00 0.33 H new HETATM 0 H3 ACE A 1 -1.857 14.668 -10.253 1.00 0.33 H new ATOM 7 N LYS A 2 -1.325 15.591 -7.142 1.00 2.45 N ATOM 8 CA LYS A 2 -0.456 15.397 -5.987 1.00 13.15 C ATOM 9 C LYS A 2 -1.104 14.463 -4.970 1.00 32.04 C ATOM 10 O LYS A 2 -1.058 14.713 -3.765 1.00 44.21 O ATOM 11 CB LYS A 2 -0.139 16.742 -5.329 1.00 43.24 C ATOM 12 CG LYS A 2 1.264 16.821 -4.753 1.00 44.40 C ATOM 13 CD LYS A 2 1.535 18.180 -4.129 1.00 41.23 C ATOM 14 CE LYS A 2 1.525 18.108 -2.610 1.00 12.10 C ATOM 15 NZ LYS A 2 0.149 17.915 -2.073 1.00 62.23 N ATOM 0 H LYS A 2 -2.082 16.259 -6.993 1.00 2.45 H new ATOM 0 HA LYS A 2 0.471 14.942 -6.334 1.00 13.15 H new ATOM 0 HB2 LYS A 2 -0.266 17.536 -6.065 1.00 43.24 H new ATOM 0 HB3 LYS A 2 -0.861 16.927 -4.533 1.00 43.24 H new ATOM 0 HG2 LYS A 2 1.394 16.042 -4.002 1.00 44.40 H new ATOM 0 HG3 LYS A 2 1.993 16.629 -5.540 1.00 44.40 H new ATOM 0 HD2 LYS A 2 2.501 18.552 -4.470 1.00 41.23 H new ATOM 0 HD3 LYS A 2 0.782 18.893 -4.465 1.00 41.23 H new ATOM 0 HE2 LYS A 2 2.162 17.287 -2.281 1.00 12.10 H new ATOM 0 HE3 LYS A 2 1.950 19.024 -2.200 1.00 12.10 H new ATOM 0 HZ1 LYS A 2 0.185 17.871 -1.035 1.00 62.23 H new ATOM 0 HZ2 LYS A 2 -0.453 18.711 -2.365 1.00 62.23 H new ATOM 0 HZ3 LYS A 2 -0.247 17.028 -2.444 1.00 62.23 H new ATOM 29 N ARG A 3 -1.707 13.386 -5.462 1.00 63.32 N ATOM 30 CA ARG A 3 -2.363 12.414 -4.596 1.00 15.31 C ATOM 31 C ARG A 3 -1.420 11.264 -4.255 1.00 51.40 C ATOM 32 O ARG A 3 -1.857 10.199 -3.819 1.00 61.22 O ATOM 33 CB ARG A 3 -3.625 11.871 -5.268 1.00 74.53 C ATOM 34 CG ARG A 3 -4.866 11.956 -4.394 1.00 71.35 C ATOM 35 CD ARG A 3 -4.757 11.044 -3.182 1.00 52.21 C ATOM 36 NE ARG A 3 -5.943 11.118 -2.333 1.00 55.15 N ATOM 37 CZ ARG A 3 -5.974 10.694 -1.075 1.00 12.52 C ATOM 38 NH1 ARG A 3 -4.889 10.170 -0.522 1.00 34.12 N ATOM 39 NH2 ARG A 3 -7.092 10.796 -0.367 1.00 23.44 N ATOM 0 H ARG A 3 -1.755 13.164 -6.456 1.00 63.32 H new ATOM 0 HA ARG A 3 -2.640 12.919 -3.671 1.00 15.31 H new ATOM 0 HB2 ARG A 3 -3.802 12.424 -6.190 1.00 74.53 H new ATOM 0 HB3 ARG A 3 -3.458 10.831 -5.548 1.00 74.53 H new ATOM 0 HG2 ARG A 3 -5.011 12.985 -4.065 1.00 71.35 H new ATOM 0 HG3 ARG A 3 -5.744 11.682 -4.979 1.00 71.35 H new ATOM 0 HD2 ARG A 3 -4.612 10.016 -3.514 1.00 52.21 H new ATOM 0 HD3 ARG A 3 -3.877 11.318 -2.600 1.00 52.21 H new ATOM 0 HE ARG A 3 -6.794 11.517 -2.728 1.00 55.15 H new ATOM 0 HH11 ARG A 3 -4.028 10.092 -1.063 1.00 34.12 H new ATOM 0 HH12 ARG A 3 -4.915 9.845 0.444 1.00 34.12 H new ATOM 0 HH21 ARG A 3 -7.928 11.200 -0.789 1.00 23.44 H new ATOM 0 HH22 ARG A 3 -7.115 10.470 0.599 1.00 23.44 H new ATOM 53 N ILE A 4 -0.126 11.488 -4.457 1.00 10.10 N ATOM 54 CA ILE A 4 0.878 10.471 -4.171 1.00 2.25 C ATOM 55 C ILE A 4 2.073 11.070 -3.436 1.00 32.02 C ATOM 56 O ILE A 4 3.050 11.489 -4.055 1.00 54.13 O ATOM 57 CB ILE A 4 1.372 9.789 -5.460 1.00 23.11 C ATOM 58 CG1 ILE A 4 0.184 9.354 -6.320 1.00 40.01 C ATOM 59 CG2 ILE A 4 2.254 8.596 -5.123 1.00 62.12 C ATOM 60 CD1 ILE A 4 -0.681 8.299 -5.667 1.00 23.40 C ATOM 0 H ILE A 4 0.252 12.364 -4.817 1.00 10.10 H new ATOM 0 HA ILE A 4 0.400 9.725 -3.536 1.00 2.25 H new ATOM 0 HB ILE A 4 1.965 10.505 -6.029 1.00 23.11 H new ATOM 0 HG12 ILE A 4 -0.429 10.226 -6.546 1.00 40.01 H new ATOM 0 HG13 ILE A 4 0.555 8.971 -7.270 1.00 40.01 H new ATOM 0 HG21 ILE A 4 2.596 8.124 -6.044 1.00 62.12 H new ATOM 0 HG22 ILE A 4 3.116 8.932 -4.546 1.00 62.12 H new ATOM 0 HG23 ILE A 4 1.683 7.876 -4.537 1.00 62.12 H new ATOM 0 HD11 ILE A 4 -1.503 8.039 -6.334 1.00 23.40 H new ATOM 0 HD12 ILE A 4 -0.082 7.411 -5.466 1.00 23.40 H new ATOM 0 HD13 ILE A 4 -1.082 8.686 -4.730 1.00 23.40 H new ATOM 72 N GLY A 5 1.988 11.105 -2.109 1.00 40.13 N ATOM 73 CA GLY A 5 3.069 11.653 -1.311 1.00 63.41 C ATOM 74 C GLY A 5 2.712 12.987 -0.688 1.00 15.22 C ATOM 75 O GLY A 5 2.547 13.985 -1.390 1.00 72.34 O ATOM 0 H GLY A 5 1.190 10.764 -1.573 1.00 40.13 H new ATOM 0 HA2 GLY A 5 3.329 10.946 -0.523 1.00 63.41 H new ATOM 0 HA3 GLY A 5 3.953 11.773 -1.937 1.00 63.41 H new ATOM 79 N VAL A 6 2.589 13.007 0.636 1.00 61.33 N ATOM 80 CA VAL A 6 2.248 14.229 1.354 1.00 73.20 C ATOM 81 C VAL A 6 3.375 14.649 2.290 1.00 44.53 C ATOM 82 O VAL A 6 3.465 15.811 2.687 1.00 43.32 O ATOM 83 CB VAL A 6 0.954 14.056 2.172 1.00 41.31 C ATOM 84 CG1 VAL A 6 0.541 15.377 2.802 1.00 15.43 C ATOM 85 CG2 VAL A 6 -0.160 13.502 1.296 1.00 4.31 C ATOM 0 H VAL A 6 2.721 12.190 1.233 1.00 61.33 H new ATOM 0 HA VAL A 6 2.095 15.005 0.604 1.00 73.20 H new ATOM 0 HB VAL A 6 1.144 13.342 2.973 1.00 41.31 H new ATOM 0 HG11 VAL A 6 -0.375 15.236 3.376 1.00 15.43 H new ATOM 0 HG12 VAL A 6 1.333 15.728 3.463 1.00 15.43 H new ATOM 0 HG13 VAL A 6 0.368 16.115 2.019 1.00 15.43 H new ATOM 0 HG21 VAL A 6 -1.067 13.386 1.890 1.00 4.31 H new ATOM 0 HG22 VAL A 6 -0.351 14.190 0.472 1.00 4.31 H new ATOM 0 HG23 VAL A 6 0.139 12.533 0.897 1.00 4.31 H new ATOM 95 N ARG A 7 4.234 13.697 2.638 1.00 22.11 N ATOM 96 CA ARG A 7 5.357 13.968 3.528 1.00 15.41 C ATOM 97 C ARG A 7 6.622 14.272 2.731 1.00 55.51 C ATOM 98 O ARG A 7 7.736 14.138 3.239 1.00 53.24 O ATOM 99 CB ARG A 7 5.600 12.776 4.455 1.00 15.24 C ATOM 100 CG ARG A 7 5.927 11.488 3.718 1.00 31.02 C ATOM 101 CD ARG A 7 6.609 10.481 4.631 1.00 1.43 C ATOM 102 NE ARG A 7 6.389 9.106 4.192 1.00 54.33 N ATOM 103 CZ ARG A 7 5.237 8.462 4.344 1.00 23.43 C ATOM 104 NH1 ARG A 7 4.207 9.065 4.922 1.00 65.30 N ATOM 105 NH2 ARG A 7 5.114 7.211 3.918 1.00 41.10 N ATOM 0 H ARG A 7 4.174 12.731 2.317 1.00 22.11 H new ATOM 0 HA ARG A 7 5.108 14.843 4.129 1.00 15.41 H new ATOM 0 HB2 ARG A 7 6.420 13.015 5.133 1.00 15.24 H new ATOM 0 HB3 ARG A 7 4.714 12.618 5.070 1.00 15.24 H new ATOM 0 HG2 ARG A 7 5.011 11.055 3.317 1.00 31.02 H new ATOM 0 HG3 ARG A 7 6.574 11.708 2.869 1.00 31.02 H new ATOM 0 HD2 ARG A 7 7.679 10.685 4.660 1.00 1.43 H new ATOM 0 HD3 ARG A 7 6.234 10.601 5.647 1.00 1.43 H new ATOM 0 HE ARG A 7 7.162 8.613 3.744 1.00 54.33 H new ATOM 0 HH11 ARG A 7 4.298 10.026 5.251 1.00 65.30 H new ATOM 0 HH12 ARG A 7 3.324 8.568 5.037 1.00 65.30 H new ATOM 0 HH21 ARG A 7 5.904 6.744 3.474 1.00 41.10 H new ATOM 0 HH22 ARG A 7 4.229 6.717 4.035 1.00 41.10 H new ATOM 119 N LEU A 8 6.442 14.682 1.480 1.00 51.00 N ATOM 120 CA LEU A 8 7.569 15.005 0.611 1.00 34.04 C ATOM 121 C LEU A 8 8.194 16.340 1.004 1.00 21.54 C ATOM 122 O LEU A 8 7.574 17.173 1.665 1.00 51.22 O ATOM 123 CB LEU A 8 7.115 15.052 -0.849 1.00 23.42 C ATOM 124 CG LEU A 8 7.044 13.707 -1.573 1.00 20.43 C ATOM 125 CD1 LEU A 8 8.430 13.094 -1.699 1.00 43.31 C ATOM 126 CD2 LEU A 8 6.104 12.758 -0.843 1.00 63.53 C ATOM 0 H LEU A 8 5.527 14.799 1.045 1.00 51.00 H new ATOM 0 HA LEU A 8 8.321 14.224 0.727 1.00 34.04 H new ATOM 0 HB2 LEU A 8 6.129 15.515 -0.887 1.00 23.42 H new ATOM 0 HB3 LEU A 8 7.795 15.703 -1.399 1.00 23.42 H new ATOM 0 HG LEU A 8 6.652 13.876 -2.576 1.00 20.43 H new ATOM 0 HD11 LEU A 8 8.359 12.137 -2.217 1.00 43.31 H new ATOM 0 HD12 LEU A 8 9.075 13.766 -2.265 1.00 43.31 H new ATOM 0 HD13 LEU A 8 8.851 12.938 -0.706 1.00 43.31 H new ATOM 0 HD21 LEU A 8 6.065 11.806 -1.372 1.00 63.53 H new ATOM 0 HD22 LEU A 8 6.467 12.595 0.172 1.00 63.53 H new ATOM 0 HD23 LEU A 8 5.105 13.193 -0.805 1.00 63.53 H new ATOM 138 N PRO A 9 9.452 16.549 0.588 1.00 53.40 N ATOM 139 CA PRO A 9 10.188 17.782 0.882 1.00 12.45 C ATOM 140 C PRO A 9 9.632 18.984 0.125 1.00 25.14 C ATOM 141 O PRO A 9 8.773 18.840 -0.743 1.00 63.42 O ATOM 142 CB PRO A 9 11.611 17.467 0.415 1.00 74.54 C ATOM 143 CG PRO A 9 11.442 16.415 -0.627 1.00 21.43 C ATOM 144 CD PRO A 9 10.252 15.599 -0.203 1.00 52.30 C ATOM 0 HA PRO A 9 10.122 18.054 1.935 1.00 12.45 H new ATOM 0 HB2 PRO A 9 12.100 18.352 0.008 1.00 74.54 H new ATOM 0 HB3 PRO A 9 12.229 17.112 1.240 1.00 74.54 H new ATOM 0 HG2 PRO A 9 11.280 16.860 -1.609 1.00 21.43 H new ATOM 0 HG3 PRO A 9 12.334 15.794 -0.702 1.00 21.43 H new ATOM 0 HD2 PRO A 9 9.696 15.223 -1.062 1.00 52.30 H new ATOM 0 HD3 PRO A 9 10.549 14.733 0.389 1.00 52.30 H new ATOM 152 N GLY A 10 10.130 20.171 0.461 1.00 72.42 N ATOM 153 CA GLY A 10 9.671 21.380 -0.198 1.00 24.04 C ATOM 154 C GLY A 10 9.875 22.617 0.655 1.00 75.21 C ATOM 155 O GLY A 10 9.167 22.823 1.641 1.00 13.03 O ATOM 0 H GLY A 10 10.842 20.316 1.177 1.00 72.42 H new ATOM 0 HA2 GLY A 10 10.204 21.501 -1.141 1.00 24.04 H new ATOM 0 HA3 GLY A 10 8.613 21.279 -0.440 1.00 24.04 H new ATOM 159 N HIS A 11 10.845 23.442 0.276 1.00 43.01 N ATOM 160 CA HIS A 11 11.140 24.665 1.014 1.00 45.12 C ATOM 161 C HIS A 11 10.617 25.889 0.268 1.00 11.15 C ATOM 162 O HIS A 11 9.916 26.723 0.842 1.00 64.23 O ATOM 163 CB HIS A 11 12.647 24.798 1.241 1.00 34.32 C ATOM 164 CG HIS A 11 13.465 24.495 0.024 1.00 21.21 C ATOM 165 ND1 HIS A 11 13.901 25.467 -0.851 1.00 5.44 N ATOM 166 CD2 HIS A 11 13.928 23.319 -0.461 1.00 42.24 C ATOM 167 CE1 HIS A 11 14.596 24.903 -1.822 1.00 60.03 C ATOM 168 NE2 HIS A 11 14.628 23.600 -1.609 1.00 74.23 N ATOM 0 H HIS A 11 11.440 23.286 -0.538 1.00 43.01 H new ATOM 0 HA HIS A 11 10.638 24.607 1.980 1.00 45.12 H new ATOM 0 HB2 HIS A 11 12.868 25.812 1.574 1.00 34.32 H new ATOM 0 HB3 HIS A 11 12.946 24.126 2.046 1.00 34.32 H new ATOM 0 HD2 HIS A 11 13.775 22.342 -0.026 1.00 42.24 H new ATOM 0 HE1 HIS A 11 15.059 25.419 -2.650 1.00 60.03 H new ATOM 0 HE2 HIS A 11 15.096 22.914 -2.201 1.00 74.23 H new ATOM 176 N GLN A 12 10.962 25.989 -1.011 1.00 44.40 N ATOM 177 CA GLN A 12 10.528 27.112 -1.833 1.00 40.43 C ATOM 178 C GLN A 12 9.155 26.844 -2.440 1.00 33.12 C ATOM 179 O GLN A 12 8.395 27.772 -2.718 1.00 35.42 O ATOM 180 CB GLN A 12 11.545 27.382 -2.943 1.00 41.45 C ATOM 181 CG GLN A 12 12.150 28.776 -2.889 1.00 54.20 C ATOM 182 CD GLN A 12 12.933 29.122 -4.140 1.00 71.20 C ATOM 183 OE1 GLN A 12 12.699 30.155 -4.768 1.00 15.04 O ATOM 184 NE2 GLN A 12 13.870 28.257 -4.510 1.00 23.03 N ATOM 0 H GLN A 12 11.541 25.306 -1.501 1.00 44.40 H new ATOM 0 HA GLN A 12 10.457 27.992 -1.193 1.00 40.43 H new ATOM 0 HB2 GLN A 12 12.345 26.645 -2.878 1.00 41.45 H new ATOM 0 HB3 GLN A 12 11.061 27.242 -3.910 1.00 41.45 H new ATOM 0 HG2 GLN A 12 11.354 29.508 -2.749 1.00 54.20 H new ATOM 0 HG3 GLN A 12 12.807 28.849 -2.022 1.00 54.20 H new ATOM 0 HE21 GLN A 12 14.031 27.413 -3.960 1.00 23.03 H new ATOM 0 HE22 GLN A 12 14.429 28.436 -5.344 1.00 23.03 H new ATOM 193 N LYS A 13 8.843 25.569 -2.643 1.00 75.54 N ATOM 194 CA LYS A 13 7.560 25.176 -3.216 1.00 44.24 C ATOM 195 C LYS A 13 6.412 25.539 -2.280 1.00 23.52 C ATOM 196 O LYS A 13 5.365 26.011 -2.721 1.00 15.00 O ATOM 197 CB LYS A 13 7.545 23.673 -3.502 1.00 33.22 C ATOM 198 CG LYS A 13 8.253 23.291 -4.790 1.00 72.11 C ATOM 199 CD LYS A 13 7.262 22.963 -5.895 1.00 4.31 C ATOM 200 CE LYS A 13 7.090 21.461 -6.062 1.00 2.33 C ATOM 201 NZ LYS A 13 6.861 21.084 -7.484 1.00 31.21 N ATOM 0 H LYS A 13 9.461 24.789 -2.419 1.00 75.54 H new ATOM 0 HA LYS A 13 7.427 25.718 -4.152 1.00 44.24 H new ATOM 0 HB2 LYS A 13 8.015 23.149 -2.670 1.00 33.22 H new ATOM 0 HB3 LYS A 13 6.511 23.331 -3.551 1.00 33.22 H new ATOM 0 HG2 LYS A 13 8.897 24.110 -5.109 1.00 72.11 H new ATOM 0 HG3 LYS A 13 8.897 22.430 -4.611 1.00 72.11 H new ATOM 0 HD2 LYS A 13 6.298 23.418 -5.667 1.00 4.31 H new ATOM 0 HD3 LYS A 13 7.605 23.398 -6.834 1.00 4.31 H new ATOM 0 HE2 LYS A 13 7.978 20.950 -5.689 1.00 2.33 H new ATOM 0 HE3 LYS A 13 6.249 21.122 -5.456 1.00 2.33 H new ATOM 0 HZ1 LYS A 13 6.749 20.053 -7.556 1.00 31.21 H new ATOM 0 HZ2 LYS A 13 6.000 21.551 -7.833 1.00 31.21 H new ATOM 0 HZ3 LYS A 13 7.674 21.384 -8.058 1.00 31.21 H new ATOM 215 N ARG A 14 6.617 25.315 -0.986 1.00 3.42 N ATOM 216 CA ARG A 14 5.599 25.619 0.013 1.00 60.15 C ATOM 217 C ARG A 14 5.228 27.099 -0.022 1.00 32.40 C ATOM 218 O ARG A 14 4.150 27.489 0.428 1.00 70.31 O ATOM 219 CB ARG A 14 6.094 25.239 1.409 1.00 24.21 C ATOM 220 CG ARG A 14 7.213 26.130 1.922 1.00 44.50 C ATOM 221 CD ARG A 14 6.734 27.035 3.046 1.00 12.41 C ATOM 222 NE ARG A 14 7.832 27.470 3.905 1.00 0.20 N ATOM 223 CZ ARG A 14 8.439 26.676 4.780 1.00 2.41 C ATOM 224 NH1 ARG A 14 8.057 25.414 4.911 1.00 62.51 N ATOM 225 NH2 ARG A 14 9.431 27.145 5.526 1.00 1.53 N ATOM 0 H ARG A 14 7.479 24.924 -0.605 1.00 3.42 H new ATOM 0 HA ARG A 14 4.710 25.034 -0.221 1.00 60.15 H new ATOM 0 HB2 ARG A 14 5.257 25.283 2.106 1.00 24.21 H new ATOM 0 HB3 ARG A 14 6.442 24.206 1.393 1.00 24.21 H new ATOM 0 HG2 ARG A 14 8.038 25.512 2.277 1.00 44.50 H new ATOM 0 HG3 ARG A 14 7.600 26.738 1.104 1.00 44.50 H new ATOM 0 HD2 ARG A 14 6.238 27.908 2.622 1.00 12.41 H new ATOM 0 HD3 ARG A 14 5.992 26.507 3.645 1.00 12.41 H new ATOM 0 HE ARG A 14 8.150 28.436 3.829 1.00 0.20 H new ATOM 0 HH11 ARG A 14 7.295 25.050 4.339 1.00 62.51 H new ATOM 0 HH12 ARG A 14 8.525 24.807 5.584 1.00 62.51 H new ATOM 0 HH21 ARG A 14 9.728 28.116 5.428 1.00 1.53 H new ATOM 0 HH22 ARG A 14 9.897 26.535 6.198 1.00 1.53 H new ATOM 239 N ILE A 15 6.127 27.917 -0.558 1.00 23.52 N ATOM 240 CA ILE A 15 5.894 29.352 -0.651 1.00 52.32 C ATOM 241 C ILE A 15 5.128 29.703 -1.922 1.00 53.12 C ATOM 242 O ILE A 15 4.184 30.493 -1.892 1.00 63.34 O ATOM 243 CB ILE A 15 7.217 30.141 -0.629 1.00 33.55 C ATOM 244 CG1 ILE A 15 7.988 29.848 0.660 1.00 31.11 C ATOM 245 CG2 ILE A 15 6.947 31.632 -0.764 1.00 21.30 C ATOM 246 CD1 ILE A 15 9.427 30.314 0.622 1.00 34.14 C ATOM 0 H ILE A 15 7.024 27.610 -0.935 1.00 23.52 H new ATOM 0 HA ILE A 15 5.299 29.631 0.219 1.00 52.32 H new ATOM 0 HB ILE A 15 7.827 29.824 -1.475 1.00 33.55 H new ATOM 0 HG12 ILE A 15 7.480 30.330 1.495 1.00 31.11 H new ATOM 0 HG13 ILE A 15 7.967 28.775 0.851 1.00 31.11 H new ATOM 0 HG21 ILE A 15 7.891 32.176 -0.747 1.00 21.30 H new ATOM 0 HG22 ILE A 15 6.434 31.825 -1.706 1.00 21.30 H new ATOM 0 HG23 ILE A 15 6.321 31.965 0.064 1.00 21.30 H new ATOM 0 HD11 ILE A 15 9.912 30.074 1.568 1.00 34.14 H new ATOM 0 HD12 ILE A 15 9.950 29.813 -0.192 1.00 34.14 H new ATOM 0 HD13 ILE A 15 9.456 31.392 0.463 1.00 34.14 H new ATOM 258 N ALA A 16 5.539 29.109 -3.038 1.00 3.24 N ATOM 259 CA ALA A 16 4.889 29.356 -4.319 1.00 25.32 C ATOM 260 C ALA A 16 3.466 28.808 -4.327 1.00 3.11 C ATOM 261 O ALA A 16 2.628 29.244 -5.116 1.00 15.12 O ATOM 262 CB ALA A 16 5.701 28.740 -5.449 1.00 74.31 C ATOM 0 H ALA A 16 6.319 28.453 -3.080 1.00 3.24 H new ATOM 0 HA ALA A 16 4.835 30.434 -4.470 1.00 25.32 H new ATOM 0 HB1 ALA A 16 5.205 28.932 -6.400 1.00 74.31 H new ATOM 0 HB2 ALA A 16 6.697 29.182 -5.464 1.00 74.31 H new ATOM 0 HB3 ALA A 16 5.784 27.664 -5.293 1.00 74.31 H new ATOM 268 N TYR A 17 3.201 27.850 -3.445 1.00 40.55 N ATOM 269 CA TYR A 17 1.880 27.241 -3.354 1.00 33.14 C ATOM 270 C TYR A 17 1.041 27.919 -2.275 1.00 13.12 C ATOM 271 O TYR A 17 -0.189 27.919 -2.337 1.00 23.32 O ATOM 272 CB TYR A 17 2.004 25.746 -3.054 1.00 42.10 C ATOM 273 CG TYR A 17 0.690 25.002 -3.129 1.00 1.13 C ATOM 274 CD1 TYR A 17 0.280 24.394 -4.309 1.00 21.53 C ATOM 275 CD2 TYR A 17 -0.142 24.908 -2.020 1.00 40.40 C ATOM 276 CE1 TYR A 17 -0.920 23.713 -4.382 1.00 11.20 C ATOM 277 CE2 TYR A 17 -1.343 24.229 -2.084 1.00 30.13 C ATOM 278 CZ TYR A 17 -1.728 23.633 -3.267 1.00 2.22 C ATOM 279 OH TYR A 17 -2.924 22.957 -3.335 1.00 31.43 O ATOM 0 H TYR A 17 3.883 27.479 -2.784 1.00 40.55 H new ATOM 0 HA TYR A 17 1.381 27.372 -4.314 1.00 33.14 H new ATOM 0 HB2 TYR A 17 2.705 25.300 -3.759 1.00 42.10 H new ATOM 0 HB3 TYR A 17 2.428 25.618 -2.058 1.00 42.10 H new ATOM 0 HD1 TYR A 17 0.910 24.455 -5.184 1.00 21.53 H new ATOM 0 HD2 TYR A 17 0.156 25.374 -1.092 1.00 40.40 H new ATOM 0 HE1 TYR A 17 -1.224 23.246 -5.307 1.00 11.20 H new ATOM 0 HE2 TYR A 17 -1.977 24.165 -1.212 1.00 30.13 H new ATOM 0 HH TYR A 17 -3.371 22.994 -2.464 1.00 31.43 H new ATOM 289 N SER A 18 1.715 28.498 -1.286 1.00 62.43 N ATOM 290 CA SER A 18 1.034 29.177 -0.191 1.00 55.41 C ATOM 291 C SER A 18 0.575 30.569 -0.617 1.00 35.31 C ATOM 292 O SER A 18 -0.384 31.114 -0.069 1.00 32.05 O ATOM 293 CB SER A 18 1.956 29.282 1.025 1.00 11.30 C ATOM 294 OG SER A 18 1.937 28.086 1.784 1.00 15.15 O ATOM 0 H SER A 18 2.733 28.510 -1.221 1.00 62.43 H new ATOM 0 HA SER A 18 0.156 28.590 0.078 1.00 55.41 H new ATOM 0 HB2 SER A 18 2.974 29.492 0.696 1.00 11.30 H new ATOM 0 HB3 SER A 18 1.644 30.118 1.651 1.00 11.30 H new ATOM 0 HG SER A 18 2.702 27.527 1.533 1.00 15.15 H new ATOM 300 N LEU A 19 1.266 31.138 -1.598 1.00 74.13 N ATOM 301 CA LEU A 19 0.930 32.466 -2.100 1.00 3.24 C ATOM 302 C LEU A 19 -0.133 32.384 -3.190 1.00 50.41 C ATOM 303 O LEU A 19 -1.110 33.134 -3.177 1.00 13.02 O ATOM 304 CB LEU A 19 2.182 33.159 -2.642 1.00 75.24 C ATOM 305 CG LEU A 19 2.700 34.343 -1.826 1.00 43.55 C ATOM 306 CD1 LEU A 19 1.687 35.477 -1.828 1.00 12.31 C ATOM 307 CD2 LEU A 19 3.018 33.912 -0.402 1.00 63.24 C ATOM 0 H LEU A 19 2.062 30.701 -2.062 1.00 74.13 H new ATOM 0 HA LEU A 19 0.529 33.050 -1.272 1.00 3.24 H new ATOM 0 HB2 LEU A 19 2.979 32.419 -2.717 1.00 75.24 H new ATOM 0 HB3 LEU A 19 1.972 33.505 -3.654 1.00 75.24 H new ATOM 0 HG LEU A 19 3.619 34.703 -2.289 1.00 43.55 H new ATOM 0 HD11 LEU A 19 2.073 36.311 -1.242 1.00 12.31 H new ATOM 0 HD12 LEU A 19 1.510 35.805 -2.852 1.00 12.31 H new ATOM 0 HD13 LEU A 19 0.751 35.129 -1.391 1.00 12.31 H new ATOM 0 HD21 LEU A 19 3.385 34.768 0.164 1.00 63.24 H new ATOM 0 HD22 LEU A 19 2.116 33.525 0.071 1.00 63.24 H new ATOM 0 HD23 LEU A 19 3.781 33.134 -0.419 1.00 63.24 H new ATOM 319 N LEU A 20 0.062 31.468 -4.132 1.00 5.30 N ATOM 320 CA LEU A 20 -0.881 31.286 -5.230 1.00 10.14 C ATOM 321 C LEU A 20 -2.195 30.697 -4.726 1.00 62.23 C ATOM 322 O LEU A 20 -3.235 30.836 -5.368 1.00 34.34 O ATOM 323 CB LEU A 20 -0.278 30.376 -6.301 1.00 21.21 C ATOM 324 CG LEU A 20 0.317 31.079 -7.522 1.00 34.32 C ATOM 325 CD1 LEU A 20 -0.738 31.925 -8.217 1.00 14.44 C ATOM 326 CD2 LEU A 20 1.508 31.934 -7.117 1.00 2.30 C ATOM 0 H LEU A 20 0.865 30.839 -4.158 1.00 5.30 H new ATOM 0 HA LEU A 20 -1.086 32.263 -5.667 1.00 10.14 H new ATOM 0 HB2 LEU A 20 0.502 29.772 -5.838 1.00 21.21 H new ATOM 0 HB3 LEU A 20 -1.052 29.689 -6.644 1.00 21.21 H new ATOM 0 HG LEU A 20 0.663 30.319 -8.223 1.00 34.32 H new ATOM 0 HD11 LEU A 20 -0.297 32.418 -9.083 1.00 14.44 H new ATOM 0 HD12 LEU A 20 -1.560 31.287 -8.542 1.00 14.44 H new ATOM 0 HD13 LEU A 20 -1.115 32.678 -7.525 1.00 14.44 H new ATOM 0 HD21 LEU A 20 1.919 32.427 -7.998 1.00 2.30 H new ATOM 0 HD22 LEU A 20 1.187 32.687 -6.397 1.00 2.30 H new ATOM 0 HD23 LEU A 20 2.273 31.302 -6.665 1.00 2.30 H new ATOM 338 N GLY A 21 -2.139 30.040 -3.572 1.00 30.53 N ATOM 339 CA GLY A 21 -3.331 29.441 -3.001 1.00 33.14 C ATOM 340 C GLY A 21 -4.266 30.471 -2.398 1.00 43.22 C ATOM 341 O GLY A 21 -5.487 30.334 -2.477 1.00 53.03 O ATOM 0 H GLY A 21 -1.289 29.912 -3.022 1.00 30.53 H new ATOM 0 HA2 GLY A 21 -3.860 28.884 -3.774 1.00 33.14 H new ATOM 0 HA3 GLY A 21 -3.041 28.724 -2.233 1.00 33.14 H new ATOM 345 N LEU A 22 -3.692 31.505 -1.793 1.00 12.31 N ATOM 346 CA LEU A 22 -4.482 32.563 -1.172 1.00 53.25 C ATOM 347 C LEU A 22 -4.691 33.725 -2.139 1.00 22.05 C ATOM 348 O LEU A 22 -5.695 34.434 -2.067 1.00 4.34 O ATOM 349 CB LEU A 22 -3.795 33.060 0.100 1.00 1.44 C ATOM 350 CG LEU A 22 -4.713 33.363 1.285 1.00 55.12 C ATOM 351 CD1 LEU A 22 -4.542 32.316 2.375 1.00 41.44 C ATOM 352 CD2 LEU A 22 -4.437 34.756 1.832 1.00 24.21 C ATOM 0 H LEU A 22 -2.683 31.634 -1.719 1.00 12.31 H new ATOM 0 HA LEU A 22 -5.457 32.150 -0.913 1.00 53.25 H new ATOM 0 HB2 LEU A 22 -3.067 32.311 0.412 1.00 1.44 H new ATOM 0 HB3 LEU A 22 -3.237 33.965 -0.142 1.00 1.44 H new ATOM 0 HG LEU A 22 -5.745 33.330 0.937 1.00 55.12 H new ATOM 0 HD11 LEU A 22 -5.203 32.548 3.210 1.00 41.44 H new ATOM 0 HD12 LEU A 22 -4.792 31.332 1.977 1.00 41.44 H new ATOM 0 HD13 LEU A 22 -3.508 32.316 2.720 1.00 41.44 H new ATOM 0 HD21 LEU A 22 -5.100 34.954 2.675 1.00 24.21 H new ATOM 0 HD22 LEU A 22 -3.400 34.818 2.163 1.00 24.21 H new ATOM 0 HD23 LEU A 22 -4.613 35.495 1.051 1.00 24.21 H new ATOM 364 N LYS A 23 -3.737 33.913 -3.044 1.00 3.21 N ATOM 365 CA LYS A 23 -3.816 34.986 -4.028 1.00 0.42 C ATOM 366 C LYS A 23 -4.748 34.606 -5.174 1.00 0.01 C ATOM 367 O LYS A 23 -5.175 35.462 -5.950 1.00 24.34 O ATOM 368 CB LYS A 23 -2.423 35.309 -4.574 1.00 74.24 C ATOM 369 CG LYS A 23 -1.511 35.976 -3.560 1.00 12.13 C ATOM 370 CD LYS A 23 -1.724 37.480 -3.523 1.00 12.24 C ATOM 371 CE LYS A 23 -1.866 37.988 -2.096 1.00 30.00 C ATOM 372 NZ LYS A 23 -2.530 39.320 -2.045 1.00 32.13 N ATOM 0 H LYS A 23 -2.899 33.336 -3.117 1.00 3.21 H new ATOM 0 HA LYS A 23 -4.219 35.870 -3.533 1.00 0.42 H new ATOM 0 HB2 LYS A 23 -1.955 34.387 -4.920 1.00 74.24 H new ATOM 0 HB3 LYS A 23 -2.524 35.960 -5.442 1.00 74.24 H new ATOM 0 HG2 LYS A 23 -1.697 35.557 -2.571 1.00 12.13 H new ATOM 0 HG3 LYS A 23 -0.471 35.761 -3.807 1.00 12.13 H new ATOM 0 HD2 LYS A 23 -0.884 37.979 -4.006 1.00 12.24 H new ATOM 0 HD3 LYS A 23 -2.618 37.736 -4.092 1.00 12.24 H new ATOM 0 HE2 LYS A 23 -2.443 37.272 -1.511 1.00 30.00 H new ATOM 0 HE3 LYS A 23 -0.881 38.055 -1.635 1.00 30.00 H new ATOM 0 HZ1 LYS A 23 -2.608 39.631 -1.056 1.00 32.13 H new ATOM 0 HZ2 LYS A 23 -1.966 40.010 -2.582 1.00 32.13 H new ATOM 0 HZ3 LYS A 23 -3.480 39.250 -2.462 1.00 32.13 H new ATOM 386 N ASP A 24 -5.061 33.319 -5.274 1.00 22.14 N ATOM 387 CA ASP A 24 -5.945 32.826 -6.324 1.00 23.15 C ATOM 388 C ASP A 24 -7.373 33.317 -6.106 1.00 63.45 C ATOM 389 O ASP A 24 -8.102 33.574 -7.064 1.00 33.54 O ATOM 390 CB ASP A 24 -5.918 31.297 -6.366 1.00 13.22 C ATOM 391 CG ASP A 24 -7.083 30.719 -7.145 1.00 52.54 C ATOM 392 OD1 ASP A 24 -7.257 31.100 -8.322 1.00 52.32 O ATOM 393 OD2 ASP A 24 -7.820 29.886 -6.579 1.00 73.11 O ATOM 0 H ASP A 24 -4.716 32.598 -4.641 1.00 22.14 H new ATOM 0 HA ASP A 24 -5.588 33.214 -7.278 1.00 23.15 H new ATOM 0 HB2 ASP A 24 -4.983 30.965 -6.817 1.00 13.22 H new ATOM 0 HB3 ASP A 24 -5.937 30.908 -5.348 1.00 13.22 H new ATOM 398 N GLN A 25 -7.764 33.443 -4.843 1.00 20.35 N ATOM 399 CA GLN A 25 -9.105 33.901 -4.501 1.00 35.22 C ATOM 400 C GLN A 25 -9.065 35.301 -3.898 1.00 34.15 C ATOM 401 O GLN A 25 -10.098 35.956 -3.754 1.00 43.22 O ATOM 402 CB GLN A 25 -9.765 32.929 -3.521 1.00 23.14 C ATOM 403 CG GLN A 25 -8.851 32.496 -2.386 1.00 23.13 C ATOM 404 CD GLN A 25 -9.565 32.442 -1.049 1.00 42.15 C ATOM 405 OE1 GLN A 25 -10.743 32.093 -0.976 1.00 54.40 O ATOM 406 NE2 GLN A 25 -8.853 32.788 0.017 1.00 62.22 N ATOM 0 H GLN A 25 -7.172 33.234 -4.039 1.00 20.35 H new ATOM 0 HA GLN A 25 -9.694 33.937 -5.418 1.00 35.22 H new ATOM 0 HB2 GLN A 25 -10.655 33.398 -3.101 1.00 23.14 H new ATOM 0 HB3 GLN A 25 -10.097 32.046 -4.066 1.00 23.14 H new ATOM 0 HG2 GLN A 25 -8.437 31.513 -2.613 1.00 23.13 H new ATOM 0 HG3 GLN A 25 -8.011 33.187 -2.317 1.00 23.13 H new ATOM 0 HE21 GLN A 25 -7.879 33.071 -0.090 1.00 62.22 H new ATOM 0 HE22 GLN A 25 -9.280 32.771 0.943 1.00 62.22 H new ATOM 415 N VAL A 26 -7.866 35.754 -3.545 1.00 55.10 N ATOM 416 CA VAL A 26 -7.692 37.077 -2.958 1.00 4.03 C ATOM 417 C VAL A 26 -6.545 37.828 -3.626 1.00 32.21 C ATOM 418 O VAL A 26 -5.429 37.808 -3.109 1.00 34.42 O ATOM 419 CB VAL A 26 -7.419 36.988 -1.444 1.00 71.34 C ATOM 420 CG1 VAL A 26 -7.429 38.373 -0.817 1.00 53.41 C ATOM 421 CG2 VAL A 26 -8.440 36.082 -0.772 1.00 63.33 C ATOM 0 H VAL A 26 -7.001 35.224 -3.655 1.00 55.10 H new ATOM 0 HA VAL A 26 -8.623 37.620 -3.121 1.00 4.03 H new ATOM 0 HB VAL A 26 -6.429 36.556 -1.295 1.00 71.34 H new ATOM 0 HG11 VAL A 26 -7.234 38.290 0.252 1.00 53.41 H new ATOM 0 HG12 VAL A 26 -6.657 38.987 -1.280 1.00 53.41 H new ATOM 0 HG13 VAL A 26 -8.403 38.836 -0.974 1.00 53.41 H new ATOM 0 HG21 VAL A 26 -8.233 36.030 0.297 1.00 63.33 H new ATOM 0 HG22 VAL A 26 -9.441 36.483 -0.928 1.00 63.33 H new ATOM 0 HG23 VAL A 26 -8.378 35.082 -1.202 1.00 63.33 H new HETATM 431 N NH2 A 27 -6.841 38.467 -4.748 1.00 41.31 N TER 434 NH2 A 27