USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 168 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 2 TYR OH : rot 180:sc= -0.677 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN : amide:sc= -0.688 K(o=-0.69,f=-1.5) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.0143 USER MOD Single : A 16 HIS : no HD1:sc= -0.0667 X(o=-0.067,f=0) USER MOD ----------------------------------------------------------------- ATOM 23 N TYR A 2 0.194 -1.294 -2.509 1.00 60.04 N ATOM 24 CA TYR A 2 -0.480 -2.167 -3.463 1.00 40.33 C ATOM 25 C TYR A 2 -1.503 -1.388 -4.285 1.00 61.53 C ATOM 26 O TYR A 2 -2.573 -1.901 -4.610 1.00 71.42 O ATOM 27 CB TYR A 2 -1.168 -3.321 -2.733 1.00 11.04 C ATOM 28 CG TYR A 2 -1.744 -4.367 -3.660 1.00 63.40 C ATOM 29 CD1 TYR A 2 -1.329 -4.455 -4.983 1.00 71.21 C ATOM 30 CD2 TYR A 2 -2.702 -5.269 -3.212 1.00 64.04 C ATOM 31 CE1 TYR A 2 -1.853 -5.409 -5.834 1.00 21.21 C ATOM 32 CE2 TYR A 2 -3.230 -6.227 -4.056 1.00 22.32 C ATOM 33 CZ TYR A 2 -2.803 -6.293 -5.366 1.00 3.04 C ATOM 34 OH TYR A 2 -3.326 -7.246 -6.210 1.00 1.44 O ATOM 0 HA TYR A 2 0.272 -2.572 -4.140 1.00 40.33 H new ATOM 0 HB2 TYR A 2 -0.450 -3.796 -2.064 1.00 11.04 H new ATOM 0 HB3 TYR A 2 -1.967 -2.920 -2.110 1.00 11.04 H new ATOM 0 HD1 TYR A 2 -0.584 -3.766 -5.353 1.00 71.21 H new ATOM 0 HD2 TYR A 2 -3.039 -5.220 -2.187 1.00 64.04 H new ATOM 0 HE1 TYR A 2 -1.521 -5.462 -6.860 1.00 21.21 H new ATOM 0 HE2 TYR A 2 -3.973 -6.921 -3.692 1.00 22.32 H new ATOM 0 HH TYR A 2 -3.982 -7.789 -5.724 1.00 1.44 H new ATOM 44 N GLU A 3 -1.164 -0.147 -4.618 1.00 42.10 N ATOM 45 CA GLU A 3 -2.052 0.703 -5.402 1.00 34.11 C ATOM 46 C GLU A 3 -1.378 1.147 -6.697 1.00 0.44 C ATOM 47 O GLU A 3 -1.971 1.077 -7.773 1.00 52.44 O ATOM 48 CB GLU A 3 -2.474 1.928 -4.587 1.00 25.51 C ATOM 49 CG GLU A 3 -1.314 2.633 -3.904 1.00 64.52 C ATOM 50 CD GLU A 3 -1.768 3.759 -2.997 1.00 12.40 C ATOM 51 OE1 GLU A 3 -2.293 4.766 -3.517 1.00 70.24 O ATOM 52 OE2 GLU A 3 -1.599 3.634 -1.766 1.00 31.01 O ATOM 0 H GLU A 3 -0.281 0.292 -4.357 1.00 42.10 H new ATOM 0 HA GLU A 3 -2.939 0.122 -5.655 1.00 34.11 H new ATOM 0 HB2 GLU A 3 -2.981 2.634 -5.244 1.00 25.51 H new ATOM 0 HB3 GLU A 3 -3.197 1.620 -3.831 1.00 25.51 H new ATOM 0 HG2 GLU A 3 -0.746 1.908 -3.321 1.00 64.52 H new ATOM 0 HG3 GLU A 3 -0.639 3.031 -4.662 1.00 64.52 H new ATOM 59 N ILE A 4 -0.136 1.605 -6.583 1.00 23.22 N ATOM 60 CA ILE A 4 0.619 2.060 -7.743 1.00 45.24 C ATOM 61 C ILE A 4 1.969 1.356 -7.832 1.00 20.20 C ATOM 62 O ILE A 4 2.685 1.483 -8.826 1.00 71.10 O ATOM 63 CB ILE A 4 0.849 3.583 -7.704 1.00 23.54 C ATOM 64 CG1 ILE A 4 1.269 4.093 -9.084 1.00 12.24 C ATOM 65 CG2 ILE A 4 1.901 3.932 -6.661 1.00 52.42 C ATOM 66 CD1 ILE A 4 1.518 5.585 -9.126 1.00 22.52 C ATOM 0 H ILE A 4 0.368 1.671 -5.699 1.00 23.22 H new ATOM 0 HA ILE A 4 0.024 1.813 -8.622 1.00 45.24 H new ATOM 0 HB ILE A 4 -0.086 4.071 -7.427 1.00 23.54 H new ATOM 0 HG12 ILE A 4 2.175 3.573 -9.395 1.00 12.24 H new ATOM 0 HG13 ILE A 4 0.493 3.842 -9.807 1.00 12.24 H new ATOM 0 HG21 ILE A 4 2.053 5.011 -6.645 1.00 52.42 H new ATOM 0 HG22 ILE A 4 1.565 3.598 -5.679 1.00 52.42 H new ATOM 0 HG23 ILE A 4 2.839 3.437 -6.911 1.00 52.42 H new ATOM 0 HD11 ILE A 4 1.812 5.877 -10.134 1.00 22.52 H new ATOM 0 HD12 ILE A 4 0.607 6.114 -8.846 1.00 22.52 H new ATOM 0 HD13 ILE A 4 2.315 5.841 -8.428 1.00 22.52 H new ATOM 78 N THR A 5 2.311 0.610 -6.786 1.00 21.11 N ATOM 79 CA THR A 5 3.574 -0.116 -6.745 1.00 42.11 C ATOM 80 C THR A 5 3.373 -1.589 -7.082 1.00 31.03 C ATOM 81 O THR A 5 3.713 -2.039 -8.176 1.00 70.14 O ATOM 82 CB THR A 5 4.242 -0.004 -5.362 1.00 1.24 C ATOM 83 OG1 THR A 5 4.777 1.312 -5.181 1.00 43.12 O ATOM 84 CG2 THR A 5 5.352 -1.033 -5.212 1.00 22.14 C ATOM 0 H THR A 5 1.730 0.493 -5.956 1.00 21.11 H new ATOM 0 HA THR A 5 4.224 0.339 -7.492 1.00 42.11 H new ATOM 0 HB THR A 5 3.485 -0.196 -4.601 1.00 1.24 H new ATOM 0 HG1 THR A 5 5.198 1.375 -4.299 1.00 43.12 H new ATOM 0 HG21 THR A 5 5.809 -0.934 -4.227 1.00 22.14 H new ATOM 0 HG22 THR A 5 4.937 -2.035 -5.321 1.00 22.14 H new ATOM 0 HG23 THR A 5 6.107 -0.868 -5.980 1.00 22.14 H new ATOM 92 N THR A 6 2.817 -2.337 -6.134 1.00 30.41 N ATOM 93 CA THR A 6 2.571 -3.760 -6.330 1.00 34.42 C ATOM 94 C THR A 6 1.451 -3.991 -7.338 1.00 52.21 C ATOM 95 O THR A 6 1.412 -5.021 -8.012 1.00 40.30 O ATOM 96 CB THR A 6 2.204 -4.455 -5.005 1.00 12.23 C ATOM 97 OG1 THR A 6 3.157 -4.113 -3.992 1.00 60.03 O ATOM 98 CG2 THR A 6 2.161 -5.965 -5.179 1.00 62.41 C ATOM 0 H THR A 6 2.529 -1.981 -5.223 1.00 30.41 H new ATOM 0 HA THR A 6 3.496 -4.190 -6.714 1.00 34.42 H new ATOM 0 HB THR A 6 1.214 -4.112 -4.703 1.00 12.23 H new ATOM 0 HG1 THR A 6 2.916 -4.557 -3.152 1.00 60.03 H new ATOM 0 HG21 THR A 6 1.900 -6.433 -4.230 1.00 62.41 H new ATOM 0 HG22 THR A 6 1.414 -6.224 -5.929 1.00 62.41 H new ATOM 0 HG23 THR A 6 3.139 -6.322 -5.503 1.00 62.41 H new ATOM 106 N ILE A 7 0.542 -3.026 -7.437 1.00 23.20 N ATOM 107 CA ILE A 7 -0.577 -3.124 -8.365 1.00 73.31 C ATOM 108 C ILE A 7 -0.097 -3.082 -9.812 1.00 33.21 C ATOM 109 O ILE A 7 -0.759 -3.600 -10.712 1.00 53.32 O ATOM 110 CB ILE A 7 -1.595 -1.991 -8.141 1.00 15.34 C ATOM 111 CG1 ILE A 7 -2.900 -2.553 -7.571 1.00 5.54 C ATOM 112 CG2 ILE A 7 -1.857 -1.248 -9.442 1.00 63.04 C ATOM 113 CD1 ILE A 7 -3.973 -1.505 -7.373 1.00 31.43 C ATOM 0 H ILE A 7 0.559 -2.168 -6.886 1.00 23.20 H new ATOM 0 HA ILE A 7 -1.063 -4.081 -8.173 1.00 73.31 H new ATOM 0 HB ILE A 7 -1.179 -1.287 -7.421 1.00 15.34 H new ATOM 0 HG12 ILE A 7 -3.277 -3.325 -8.241 1.00 5.54 H new ATOM 0 HG13 ILE A 7 -2.692 -3.034 -6.615 1.00 5.54 H new ATOM 0 HG21 ILE A 7 -2.579 -0.450 -9.266 1.00 63.04 H new ATOM 0 HG22 ILE A 7 -0.925 -0.819 -9.810 1.00 63.04 H new ATOM 0 HG23 ILE A 7 -2.255 -1.941 -10.183 1.00 63.04 H new ATOM 0 HD11 ILE A 7 -4.869 -1.974 -6.967 1.00 31.43 H new ATOM 0 HD12 ILE A 7 -3.615 -0.744 -6.679 1.00 31.43 H new ATOM 0 HD13 ILE A 7 -4.209 -1.040 -8.330 1.00 31.43 H new ATOM 125 N HIS A 8 1.059 -2.464 -10.028 1.00 44.02 N ATOM 126 CA HIS A 8 1.630 -2.356 -11.366 1.00 62.41 C ATOM 127 C HIS A 8 2.516 -3.559 -11.677 1.00 71.22 C ATOM 128 O HIS A 8 3.097 -3.651 -12.757 1.00 43.14 O ATOM 129 CB HIS A 8 2.439 -1.066 -11.496 1.00 41.52 C ATOM 130 CG HIS A 8 1.857 -0.089 -12.471 1.00 73.44 C ATOM 131 ND1 HIS A 8 1.913 -0.266 -13.838 1.00 21.12 N ATOM 132 CD2 HIS A 8 1.202 1.078 -12.271 1.00 55.03 C ATOM 133 CE1 HIS A 8 1.319 0.751 -14.436 1.00 4.20 C ATOM 134 NE2 HIS A 8 0.878 1.581 -13.508 1.00 25.24 N ATOM 0 H HIS A 8 1.619 -2.030 -9.294 1.00 44.02 H new ATOM 0 HA HIS A 8 0.810 -2.335 -12.083 1.00 62.41 H new ATOM 0 HB2 HIS A 8 2.510 -0.591 -10.517 1.00 41.52 H new ATOM 0 HB3 HIS A 8 3.455 -1.313 -11.805 1.00 41.52 H new ATOM 0 HD2 HIS A 8 0.976 1.530 -11.317 1.00 55.03 H new ATOM 0 HE1 HIS A 8 1.212 0.882 -15.503 1.00 4.20 H new ATOM 0 HE2 HIS A 8 0.378 2.453 -13.681 1.00 25.24 H new ATOM 142 N ASN A 9 2.614 -4.479 -10.722 1.00 52.45 N ATOM 143 CA ASN A 9 3.430 -5.675 -10.894 1.00 72.14 C ATOM 144 C ASN A 9 2.582 -6.936 -10.756 1.00 62.15 C ATOM 145 O ASN A 9 2.881 -7.967 -11.360 1.00 20.50 O ATOM 146 CB ASN A 9 4.565 -5.695 -9.869 1.00 32.35 C ATOM 147 CG ASN A 9 5.166 -4.321 -9.644 1.00 60.23 C ATOM 148 OD1 ASN A 9 5.266 -3.517 -10.571 1.00 0.54 O ATOM 149 ND2 ASN A 9 5.570 -4.047 -8.409 1.00 41.25 N ATOM 0 H ASN A 9 2.138 -4.419 -9.822 1.00 52.45 H new ATOM 0 HA ASN A 9 3.856 -5.653 -11.897 1.00 72.14 H new ATOM 0 HB2 ASN A 9 4.189 -6.083 -8.922 1.00 32.35 H new ATOM 0 HB3 ASN A 9 5.344 -6.378 -10.207 1.00 32.35 H new ATOM 0 HD21 ASN A 9 5.983 -3.139 -8.197 1.00 41.25 H new ATOM 0 HD22 ASN A 9 5.467 -4.745 -7.672 1.00 41.25 H new ATOM 156 N LEU A 10 1.524 -6.846 -9.959 1.00 75.21 N ATOM 157 CA LEU A 10 0.631 -7.979 -9.742 1.00 31.42 C ATOM 158 C LEU A 10 -0.653 -7.824 -10.550 1.00 15.33 C ATOM 159 O LEU A 10 -1.458 -8.751 -10.641 1.00 13.02 O ATOM 160 CB LEU A 10 0.298 -8.114 -8.255 1.00 24.22 C ATOM 161 CG LEU A 10 -0.776 -9.142 -7.898 1.00 0.03 C ATOM 162 CD1 LEU A 10 -0.398 -10.516 -8.430 1.00 12.24 C ATOM 163 CD2 LEU A 10 -0.988 -9.191 -6.392 1.00 3.14 C ATOM 0 H LEU A 10 1.263 -6.000 -9.452 1.00 75.21 H new ATOM 0 HA LEU A 10 1.142 -8.881 -10.077 1.00 31.42 H new ATOM 0 HB2 LEU A 10 1.212 -8.373 -7.721 1.00 24.22 H new ATOM 0 HB3 LEU A 10 -0.023 -7.140 -7.885 1.00 24.22 H new ATOM 0 HG LEU A 10 -1.712 -8.839 -8.367 1.00 0.03 H new ATOM 0 HD11 LEU A 10 -1.174 -11.234 -8.166 1.00 12.24 H new ATOM 0 HD12 LEU A 10 -0.298 -10.471 -9.515 1.00 12.24 H new ATOM 0 HD13 LEU A 10 0.550 -10.828 -7.991 1.00 12.24 H new ATOM 0 HD21 LEU A 10 -1.756 -9.928 -6.156 1.00 3.14 H new ATOM 0 HD22 LEU A 10 -0.055 -9.470 -5.902 1.00 3.14 H new ATOM 0 HD23 LEU A 10 -1.305 -8.210 -6.037 1.00 3.14 H new ATOM 175 N PHE A 11 -0.838 -6.646 -11.137 1.00 11.35 N ATOM 176 CA PHE A 11 -2.024 -6.369 -11.938 1.00 51.44 C ATOM 177 C PHE A 11 -1.638 -5.937 -13.350 1.00 64.31 C ATOM 178 O PHE A 11 -2.493 -5.561 -14.152 1.00 22.03 O ATOM 179 CB PHE A 11 -2.872 -5.281 -11.275 1.00 23.21 C ATOM 180 CG PHE A 11 -4.312 -5.668 -11.099 1.00 33.13 C ATOM 181 CD1 PHE A 11 -4.719 -6.387 -9.987 1.00 31.44 C ATOM 182 CD2 PHE A 11 -5.260 -5.312 -12.045 1.00 23.00 C ATOM 183 CE1 PHE A 11 -6.044 -6.745 -9.823 1.00 20.34 C ATOM 184 CE2 PHE A 11 -6.586 -5.667 -11.886 1.00 52.22 C ATOM 185 CZ PHE A 11 -6.979 -6.383 -10.773 1.00 22.51 C ATOM 0 H PHE A 11 -0.181 -5.868 -11.073 1.00 11.35 H new ATOM 0 HA PHE A 11 -2.609 -7.286 -12.004 1.00 51.44 H new ATOM 0 HB2 PHE A 11 -2.446 -5.043 -10.300 1.00 23.21 H new ATOM 0 HB3 PHE A 11 -2.819 -4.373 -11.876 1.00 23.21 H new ATOM 0 HD1 PHE A 11 -3.993 -6.671 -9.240 1.00 31.44 H new ATOM 0 HD2 PHE A 11 -4.959 -4.750 -12.917 1.00 23.00 H new ATOM 0 HE1 PHE A 11 -6.348 -7.307 -8.953 1.00 20.34 H new ATOM 0 HE2 PHE A 11 -7.314 -5.385 -12.632 1.00 52.22 H new ATOM 0 HZ PHE A 11 -8.015 -6.659 -10.645 1.00 22.51 H new ATOM 195 N ARG A 12 -0.343 -5.994 -13.646 1.00 73.42 N ATOM 196 CA ARG A 12 0.158 -5.608 -14.960 1.00 33.32 C ATOM 197 C ARG A 12 -0.416 -6.511 -16.048 1.00 32.54 C ATOM 198 O ARG A 12 -0.559 -6.101 -17.200 1.00 25.14 O ATOM 199 CB ARG A 12 1.686 -5.670 -14.985 1.00 1.04 C ATOM 200 CG ARG A 12 2.252 -6.971 -14.439 1.00 1.45 C ATOM 201 CD ARG A 12 3.150 -7.658 -15.456 1.00 34.05 C ATOM 202 NE ARG A 12 4.320 -8.268 -14.829 1.00 54.22 N ATOM 203 CZ ARG A 12 4.279 -9.409 -14.151 1.00 10.04 C ATOM 204 NH1 ARG A 12 3.133 -10.061 -14.012 1.00 30.21 N ATOM 205 NH2 ARG A 12 5.386 -9.900 -13.610 1.00 24.44 N ATOM 0 H ARG A 12 0.378 -6.304 -12.994 1.00 73.42 H new ATOM 0 HA ARG A 12 -0.161 -4.584 -15.156 1.00 33.32 H new ATOM 0 HB2 ARG A 12 2.030 -5.536 -16.011 1.00 1.04 H new ATOM 0 HB3 ARG A 12 2.084 -4.838 -14.404 1.00 1.04 H new ATOM 0 HG2 ARG A 12 2.818 -6.769 -13.530 1.00 1.45 H new ATOM 0 HG3 ARG A 12 1.435 -7.638 -14.165 1.00 1.45 H new ATOM 0 HD2 ARG A 12 2.581 -8.423 -15.984 1.00 34.05 H new ATOM 0 HD3 ARG A 12 3.475 -6.932 -16.201 1.00 34.05 H new ATOM 0 HE ARG A 12 5.218 -7.791 -14.917 1.00 54.22 H new ATOM 0 HH11 ARG A 12 2.280 -9.686 -14.426 1.00 30.21 H new ATOM 0 HH12 ARG A 12 3.105 -10.937 -13.491 1.00 30.21 H new ATOM 0 HH21 ARG A 12 6.269 -9.401 -13.715 1.00 24.44 H new ATOM 0 HH22 ARG A 12 5.354 -10.776 -13.089 1.00 24.44 H new ATOM 219 N LYS A 13 -0.744 -7.744 -15.674 1.00 42.22 N ATOM 220 CA LYS A 13 -1.303 -8.706 -16.616 1.00 61.12 C ATOM 221 C LYS A 13 -2.797 -8.471 -16.812 1.00 51.41 C ATOM 222 O LYS A 13 -3.437 -9.126 -17.636 1.00 24.22 O ATOM 223 CB LYS A 13 -1.061 -10.134 -16.122 1.00 34.21 C ATOM 224 CG LYS A 13 -1.864 -10.493 -14.883 1.00 40.03 C ATOM 225 CD LYS A 13 -0.997 -11.165 -13.832 1.00 63.33 C ATOM 226 CE LYS A 13 -0.500 -12.523 -14.305 1.00 31.12 C ATOM 227 NZ LYS A 13 0.486 -13.113 -13.358 1.00 64.11 N ATOM 0 H LYS A 13 -0.632 -8.100 -14.725 1.00 42.22 H new ATOM 0 HA LYS A 13 -0.803 -8.570 -17.575 1.00 61.12 H new ATOM 0 HB2 LYS A 13 -1.309 -10.833 -16.921 1.00 34.21 H new ATOM 0 HB3 LYS A 13 -0.000 -10.260 -15.906 1.00 34.21 H new ATOM 0 HG2 LYS A 13 -2.312 -9.591 -14.465 1.00 40.03 H new ATOM 0 HG3 LYS A 13 -2.683 -11.157 -15.159 1.00 40.03 H new ATOM 0 HD2 LYS A 13 -0.146 -10.526 -13.598 1.00 63.33 H new ATOM 0 HD3 LYS A 13 -1.567 -11.286 -12.911 1.00 63.33 H new ATOM 0 HE2 LYS A 13 -1.346 -13.201 -14.417 1.00 31.12 H new ATOM 0 HE3 LYS A 13 -0.042 -12.420 -15.289 1.00 31.12 H new ATOM 0 HZ1 LYS A 13 0.801 -14.038 -13.716 1.00 64.11 H new ATOM 0 HZ2 LYS A 13 1.305 -12.479 -13.270 1.00 64.11 H new ATOM 0 HZ3 LYS A 13 0.042 -13.235 -12.426 1.00 64.11 H new ATOM 241 N LEU A 14 -3.348 -7.531 -16.052 1.00 2.40 N ATOM 242 CA LEU A 14 -4.767 -7.207 -16.143 1.00 74.13 C ATOM 243 C LEU A 14 -4.971 -5.798 -16.690 1.00 43.21 C ATOM 244 O LEU A 14 -5.783 -5.580 -17.590 1.00 44.20 O ATOM 245 CB LEU A 14 -5.429 -7.334 -14.770 1.00 2.12 C ATOM 246 CG LEU A 14 -5.631 -8.758 -14.251 1.00 73.13 C ATOM 247 CD1 LEU A 14 -5.840 -8.753 -12.745 1.00 23.12 C ATOM 248 CD2 LEU A 14 -6.809 -9.418 -14.952 1.00 74.54 C ATOM 0 H LEU A 14 -2.833 -6.980 -15.366 1.00 2.40 H new ATOM 0 HA LEU A 14 -5.232 -7.914 -16.830 1.00 74.13 H new ATOM 0 HB2 LEU A 14 -4.825 -6.787 -14.046 1.00 2.12 H new ATOM 0 HB3 LEU A 14 -6.401 -6.842 -14.811 1.00 2.12 H new ATOM 0 HG LEU A 14 -4.733 -9.335 -14.470 1.00 73.13 H new ATOM 0 HD11 LEU A 14 -5.982 -9.775 -12.394 1.00 23.12 H new ATOM 0 HD12 LEU A 14 -4.966 -8.320 -12.258 1.00 23.12 H new ATOM 0 HD13 LEU A 14 -6.722 -8.160 -12.502 1.00 23.12 H new ATOM 0 HD21 LEU A 14 -6.938 -10.431 -14.571 1.00 74.54 H new ATOM 0 HD22 LEU A 14 -7.714 -8.841 -14.764 1.00 74.54 H new ATOM 0 HD23 LEU A 14 -6.619 -9.456 -16.025 1.00 74.54 H new ATOM 260 N THR A 15 -4.226 -4.843 -16.142 1.00 10.42 N ATOM 261 CA THR A 15 -4.323 -3.454 -16.575 1.00 34.42 C ATOM 262 C THR A 15 -4.172 -3.338 -18.087 1.00 63.32 C ATOM 263 O THR A 15 -4.838 -2.524 -18.727 1.00 44.24 O ATOM 264 CB THR A 15 -3.255 -2.577 -15.894 1.00 74.44 C ATOM 265 OG1 THR A 15 -1.958 -2.897 -16.409 1.00 71.14 O ATOM 266 CG2 THR A 15 -3.271 -2.778 -14.386 1.00 53.44 C ATOM 0 H THR A 15 -3.548 -5.006 -15.397 1.00 10.42 H new ATOM 0 HA THR A 15 -5.312 -3.100 -16.283 1.00 34.42 H new ATOM 0 HB THR A 15 -3.483 -1.533 -16.108 1.00 74.44 H new ATOM 0 HG1 THR A 15 -1.285 -2.334 -15.973 1.00 71.14 H new ATOM 0 HG21 THR A 15 -2.509 -2.149 -13.927 1.00 53.44 H new ATOM 0 HG22 THR A 15 -4.251 -2.506 -13.993 1.00 53.44 H new ATOM 0 HG23 THR A 15 -3.065 -3.823 -14.156 1.00 53.44 H new ATOM 274 N HIS A 16 -3.292 -4.158 -18.654 1.00 30.12 N ATOM 275 CA HIS A 16 -3.054 -4.148 -20.093 1.00 11.11 C ATOM 276 C HIS A 16 -4.034 -5.070 -20.812 1.00 63.31 C ATOM 277 O HIS A 16 -4.354 -4.861 -21.982 1.00 43.42 O ATOM 278 CB HIS A 16 -1.617 -4.574 -20.397 1.00 15.04 C ATOM 279 CG HIS A 16 -0.742 -3.447 -20.852 1.00 72.22 C ATOM 280 ND1 HIS A 16 0.461 -3.139 -20.253 1.00 31.21 N ATOM 281 CD2 HIS A 16 -0.900 -2.554 -21.856 1.00 53.44 C ATOM 282 CE1 HIS A 16 1.004 -2.104 -20.868 1.00 1.33 C ATOM 283 NE2 HIS A 16 0.198 -1.730 -21.845 1.00 1.40 N ATOM 0 H HIS A 16 -2.732 -4.837 -18.139 1.00 30.12 H new ATOM 0 HA HIS A 16 -3.207 -3.131 -20.455 1.00 11.11 H new ATOM 0 HB2 HIS A 16 -1.183 -5.022 -19.503 1.00 15.04 H new ATOM 0 HB3 HIS A 16 -1.631 -5.346 -21.166 1.00 15.04 H new ATOM 0 HD2 HIS A 16 -1.735 -2.500 -22.539 1.00 53.44 H new ATOM 0 HE1 HIS A 16 1.947 -1.642 -20.615 1.00 1.33 H new ATOM 0 HE2 HIS A 16 0.364 -0.955 -22.487 1.00 1.40 H new ATOM 291 N ARG A 17 -4.505 -6.092 -20.105 1.00 15.34 N ATOM 292 CA ARG A 17 -5.447 -7.047 -20.676 1.00 62.03 C ATOM 293 C ARG A 17 -6.880 -6.698 -20.286 1.00 30.21 C ATOM 294 O ARG A 17 -7.561 -5.948 -20.987 1.00 22.22 O ATOM 295 CB ARG A 17 -5.111 -8.466 -20.213 1.00 14.35 C ATOM 296 CG ARG A 17 -3.892 -9.059 -20.900 1.00 12.25 C ATOM 297 CD ARG A 17 -2.604 -8.436 -20.384 1.00 52.23 C ATOM 298 NE ARG A 17 -1.582 -9.441 -20.108 1.00 62.45 N ATOM 299 CZ ARG A 17 -0.284 -9.169 -20.036 1.00 63.15 C ATOM 300 NH1 ARG A 17 0.148 -7.929 -20.219 1.00 10.24 N ATOM 301 NH2 ARG A 17 0.586 -10.139 -19.781 1.00 53.43 N ATOM 0 H ARG A 17 -4.250 -6.280 -19.136 1.00 15.34 H new ATOM 0 HA ARG A 17 -5.363 -6.997 -21.762 1.00 62.03 H new ATOM 0 HB2 ARG A 17 -4.942 -8.457 -19.136 1.00 14.35 H new ATOM 0 HB3 ARG A 17 -5.970 -9.111 -20.396 1.00 14.35 H new ATOM 0 HG2 ARG A 17 -3.868 -10.136 -20.735 1.00 12.25 H new ATOM 0 HG3 ARG A 17 -3.967 -8.903 -21.976 1.00 12.25 H new ATOM 0 HD2 ARG A 17 -2.225 -7.726 -21.119 1.00 52.23 H new ATOM 0 HD3 ARG A 17 -2.813 -7.872 -19.475 1.00 52.23 H new ATOM 0 HE ARG A 17 -1.881 -10.405 -19.962 1.00 62.45 H new ATOM 0 HH11 ARG A 17 -0.517 -7.181 -20.416 1.00 10.24 H new ATOM 0 HH12 ARG A 17 1.145 -7.723 -20.163 1.00 10.24 H new ATOM 0 HH21 ARG A 17 0.258 -11.094 -19.640 1.00 53.43 H new ATOM 0 HH22 ARG A 17 1.583 -9.929 -19.726 1.00 53.43 H new ATOM 315 N LEU A 18 -7.332 -7.247 -19.164 1.00 32.30 N ATOM 316 CA LEU A 18 -8.685 -6.995 -18.680 1.00 10.12 C ATOM 317 C LEU A 18 -8.659 -6.420 -17.267 1.00 54.34 C ATOM 318 O LEU A 18 -8.948 -7.118 -16.296 1.00 34.52 O ATOM 319 CB LEU A 18 -9.505 -8.286 -18.702 1.00 60.11 C ATOM 320 CG LEU A 18 -8.885 -9.487 -17.987 1.00 72.21 C ATOM 321 CD1 LEU A 18 -9.971 -10.398 -17.435 1.00 64.44 C ATOM 322 CD2 LEU A 18 -7.970 -10.255 -18.930 1.00 20.03 C ATOM 0 H LEU A 18 -6.782 -7.869 -18.572 1.00 32.30 H new ATOM 0 HA LEU A 18 -9.151 -6.265 -19.342 1.00 10.12 H new ATOM 0 HB2 LEU A 18 -10.477 -8.083 -18.253 1.00 60.11 H new ATOM 0 HB3 LEU A 18 -9.685 -8.561 -19.741 1.00 60.11 H new ATOM 0 HG LEU A 18 -8.288 -9.120 -17.152 1.00 72.21 H new ATOM 0 HD11 LEU A 18 -9.511 -11.247 -16.930 1.00 64.44 H new ATOM 0 HD12 LEU A 18 -10.586 -9.843 -16.726 1.00 64.44 H new ATOM 0 HD13 LEU A 18 -10.595 -10.757 -18.253 1.00 64.44 H new ATOM 0 HD21 LEU A 18 -7.538 -11.106 -18.404 1.00 20.03 H new ATOM 0 HD22 LEU A 18 -8.545 -10.610 -19.785 1.00 20.03 H new ATOM 0 HD23 LEU A 18 -7.172 -9.599 -19.277 1.00 20.03 H new ATOM 334 N PHE A 19 -8.314 -5.141 -17.161 1.00 44.00 N ATOM 335 CA PHE A 19 -8.252 -4.471 -15.867 1.00 45.23 C ATOM 336 C PHE A 19 -9.569 -4.623 -15.112 1.00 64.31 C ATOM 337 O PHE A 19 -9.601 -4.573 -13.882 1.00 63.44 O ATOM 338 CB PHE A 19 -7.926 -2.987 -16.053 1.00 22.43 C ATOM 339 CG PHE A 19 -7.439 -2.319 -14.799 1.00 33.24 C ATOM 340 CD1 PHE A 19 -6.462 -2.913 -14.016 1.00 13.32 C ATOM 341 CD2 PHE A 19 -7.960 -1.098 -14.402 1.00 44.32 C ATOM 342 CE1 PHE A 19 -6.012 -2.300 -12.861 1.00 71.33 C ATOM 343 CE2 PHE A 19 -7.513 -0.480 -13.249 1.00 71.40 C ATOM 344 CZ PHE A 19 -6.539 -1.083 -12.477 1.00 31.00 C ATOM 0 H PHE A 19 -8.073 -4.548 -17.955 1.00 44.00 H new ATOM 0 HA PHE A 19 -7.461 -4.939 -15.281 1.00 45.23 H new ATOM 0 HB2 PHE A 19 -7.167 -2.884 -16.828 1.00 22.43 H new ATOM 0 HB3 PHE A 19 -8.817 -2.469 -16.409 1.00 22.43 H new ATOM 0 HD1 PHE A 19 -6.047 -3.866 -14.311 1.00 13.32 H new ATOM 0 HD2 PHE A 19 -8.724 -0.624 -15.000 1.00 44.32 H new ATOM 0 HE1 PHE A 19 -5.249 -2.773 -12.260 1.00 71.33 H new ATOM 0 HE2 PHE A 19 -7.925 0.473 -12.952 1.00 71.40 H new ATOM 0 HZ PHE A 19 -6.190 -0.603 -11.574 1.00 31.00 H new