USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, 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 ARG N :NH3+ -168:sc= -0.0107 (180deg=-0.239) USER MOD Single : A 3 SER OG : rot 180:sc= 0.00563 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 HE2:sc= -1.36 K(o=-1.4,f=-4.2!) USER MOD Single : A 9 ASN : amide:sc= -0.0785 X(o=-0.078,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -56:sc= 1 USER MOD Single : A 16 HIS : no HD1:sc= -0.266 K(o=-0.27,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.124 -0.847 -2.280 1.00 53.31 N ATOM 2 CA ARG A 1 2.367 -0.288 -2.798 1.00 54.40 C ATOM 3 C ARG A 1 3.549 -1.196 -2.473 1.00 75.40 C ATOM 4 O ARG A 1 4.335 -0.909 -1.571 1.00 44.21 O ATOM 5 CB ARG A 1 2.606 1.106 -2.215 1.00 12.31 C ATOM 6 CG ARG A 1 1.659 2.164 -2.757 1.00 53.13 C ATOM 7 CD ARG A 1 0.515 2.436 -1.792 1.00 63.32 C ATOM 8 NE ARG A 1 0.968 3.124 -0.587 1.00 5.42 N ATOM 9 CZ ARG A 1 0.189 3.358 0.463 1.00 21.33 C ATOM 10 NH1 ARG A 1 -1.075 2.959 0.456 1.00 14.11 N ATOM 11 NH2 ARG A 1 0.674 3.991 1.524 1.00 64.42 N ATOM 0 H1 ARG A 1 0.317 -0.329 -2.681 1.00 53.31 H new ATOM 0 H2 ARG A 1 1.057 -1.850 -2.545 1.00 53.31 H new ATOM 0 H3 ARG A 1 1.110 -0.761 -1.244 1.00 53.31 H new ATOM 0 HA ARG A 1 2.277 -0.211 -3.882 1.00 54.40 H new ATOM 0 HB2 ARG A 1 2.503 1.060 -1.131 1.00 12.31 H new ATOM 0 HB3 ARG A 1 3.632 1.407 -2.425 1.00 12.31 H new ATOM 0 HG2 ARG A 1 2.209 3.087 -2.940 1.00 53.13 H new ATOM 0 HG3 ARG A 1 1.257 1.837 -3.716 1.00 53.13 H new ATOM 0 HD2 ARG A 1 -0.244 3.039 -2.290 1.00 63.32 H new ATOM 0 HD3 ARG A 1 0.042 1.494 -1.515 1.00 63.32 H new ATOM 0 HE ARG A 1 1.936 3.443 -0.549 1.00 5.42 H new ATOM 0 HH11 ARG A 1 -1.451 2.471 -0.357 1.00 14.11 H new ATOM 0 HH12 ARG A 1 -1.671 3.140 1.264 1.00 14.11 H new ATOM 0 HH21 ARG A 1 1.646 4.299 1.534 1.00 64.42 H new ATOM 0 HH22 ARG A 1 0.074 4.170 2.329 1.00 64.42 H new ATOM 25 N TRP A 2 3.666 -2.293 -3.213 1.00 13.10 N ATOM 26 CA TRP A 2 4.751 -3.244 -3.003 1.00 23.01 C ATOM 27 C TRP A 2 5.733 -3.216 -4.169 1.00 51.02 C ATOM 28 O TRP A 2 5.518 -3.871 -5.189 1.00 24.10 O ATOM 29 CB TRP A 2 4.192 -4.656 -2.825 1.00 30.52 C ATOM 30 CG TRP A 2 4.746 -5.368 -1.628 1.00 22.31 C ATOM 31 CD1 TRP A 2 6.064 -5.521 -1.303 1.00 32.42 C ATOM 32 CD2 TRP A 2 3.998 -6.025 -0.599 1.00 0.11 C ATOM 33 NE1 TRP A 2 6.180 -6.234 -0.134 1.00 13.35 N ATOM 34 CE2 TRP A 2 4.927 -6.554 0.319 1.00 51.53 C ATOM 35 CE3 TRP A 2 2.634 -6.216 -0.362 1.00 42.10 C ATOM 36 CZ2 TRP A 2 4.534 -7.260 1.452 1.00 75.41 C ATOM 37 CZ3 TRP A 2 2.245 -6.918 0.763 1.00 44.11 C ATOM 38 CH2 TRP A 2 3.192 -7.433 1.659 1.00 51.51 C ATOM 0 H TRP A 2 3.023 -2.546 -3.963 1.00 13.10 H new ATOM 0 HA TRP A 2 5.284 -2.955 -2.097 1.00 23.01 H new ATOM 0 HB2 TRP A 2 3.107 -4.601 -2.736 1.00 30.52 H new ATOM 0 HB3 TRP A 2 4.409 -5.240 -3.719 1.00 30.52 H new ATOM 0 HD1 TRP A 2 6.893 -5.138 -1.880 1.00 32.42 H new ATOM 0 HE1 TRP A 2 7.057 -6.485 0.323 1.00 13.35 H new ATOM 0 HE3 TRP A 2 1.897 -5.822 -1.046 1.00 42.10 H new ATOM 0 HZ2 TRP A 2 5.262 -7.657 2.144 1.00 75.41 H new ATOM 0 HZ3 TRP A 2 1.194 -7.072 0.955 1.00 44.11 H new ATOM 0 HH2 TRP A 2 2.856 -7.977 2.530 1.00 51.51 H new ATOM 49 N SER A 3 6.810 -2.454 -4.012 1.00 44.41 N ATOM 50 CA SER A 3 7.823 -2.338 -5.055 1.00 5.15 C ATOM 51 C SER A 3 8.689 -3.593 -5.113 1.00 33.21 C ATOM 52 O SER A 3 9.788 -3.629 -4.559 1.00 12.22 O ATOM 53 CB SER A 3 8.702 -1.110 -4.807 1.00 62.22 C ATOM 54 OG SER A 3 7.961 -0.066 -4.200 1.00 33.40 O ATOM 0 H SER A 3 7.004 -1.908 -3.173 1.00 44.41 H new ATOM 0 HA SER A 3 7.313 -2.224 -6.012 1.00 5.15 H new ATOM 0 HB2 SER A 3 9.542 -1.383 -4.168 1.00 62.22 H new ATOM 0 HB3 SER A 3 9.120 -0.762 -5.751 1.00 62.22 H new ATOM 0 HG SER A 3 8.546 0.706 -4.051 1.00 33.40 H new ATOM 60 N ILE A 4 8.184 -4.621 -5.788 1.00 4.33 N ATOM 61 CA ILE A 4 8.911 -5.878 -5.920 1.00 13.42 C ATOM 62 C ILE A 4 9.145 -6.226 -7.386 1.00 12.31 C ATOM 63 O ILE A 4 8.285 -6.816 -8.041 1.00 20.01 O ATOM 64 CB ILE A 4 8.157 -7.037 -5.243 1.00 32.35 C ATOM 65 CG1 ILE A 4 6.754 -7.179 -5.837 1.00 0.31 C ATOM 66 CG2 ILE A 4 8.081 -6.814 -3.740 1.00 1.44 C ATOM 67 CD1 ILE A 4 5.714 -7.624 -4.833 1.00 23.24 C ATOM 0 H ILE A 4 7.275 -4.608 -6.251 1.00 4.33 H new ATOM 0 HA ILE A 4 9.872 -5.741 -5.424 1.00 13.42 H new ATOM 0 HB ILE A 4 8.704 -7.962 -5.426 1.00 32.35 H new ATOM 0 HG12 ILE A 4 6.450 -6.223 -6.263 1.00 0.31 H new ATOM 0 HG13 ILE A 4 6.786 -7.897 -6.657 1.00 0.31 H new ATOM 0 HG21 ILE A 4 7.545 -7.642 -3.276 1.00 1.44 H new ATOM 0 HG22 ILE A 4 9.089 -6.758 -3.329 1.00 1.44 H new ATOM 0 HG23 ILE A 4 7.554 -5.882 -3.537 1.00 1.44 H new ATOM 0 HD11 ILE A 4 4.744 -7.703 -5.324 1.00 23.24 H new ATOM 0 HD12 ILE A 4 5.994 -8.595 -4.425 1.00 23.24 H new ATOM 0 HD13 ILE A 4 5.653 -6.895 -4.025 1.00 23.24 H new ATOM 79 N THR A 5 10.316 -5.858 -7.896 1.00 51.43 N ATOM 80 CA THR A 5 10.664 -6.131 -9.285 1.00 25.23 C ATOM 81 C THR A 5 11.187 -7.554 -9.450 1.00 52.44 C ATOM 82 O THR A 5 10.802 -8.264 -10.380 1.00 51.32 O ATOM 83 CB THR A 5 11.726 -5.143 -9.802 1.00 44.25 C ATOM 84 OG1 THR A 5 12.027 -5.421 -11.175 1.00 13.13 O ATOM 85 CG2 THR A 5 12.998 -5.231 -8.972 1.00 50.40 C ATOM 0 H THR A 5 11.040 -5.370 -7.368 1.00 51.43 H new ATOM 0 HA THR A 5 9.752 -6.011 -9.870 1.00 25.23 H new ATOM 0 HB THR A 5 11.323 -4.134 -9.715 1.00 44.25 H new ATOM 0 HG1 THR A 5 12.702 -4.787 -11.497 1.00 13.13 H new ATOM 0 HG21 THR A 5 13.733 -4.524 -9.356 1.00 50.40 H new ATOM 0 HG22 THR A 5 12.772 -4.991 -7.933 1.00 50.40 H new ATOM 0 HG23 THR A 5 13.402 -6.242 -9.031 1.00 50.40 H new ATOM 93 N THR A 6 12.066 -7.966 -8.542 1.00 41.14 N ATOM 94 CA THR A 6 12.642 -9.304 -8.588 1.00 73.04 C ATOM 95 C THR A 6 12.377 -10.061 -7.292 1.00 63.20 C ATOM 96 O THR A 6 12.118 -11.265 -7.307 1.00 51.23 O ATOM 97 CB THR A 6 14.161 -9.254 -8.840 1.00 14.24 C ATOM 98 OG1 THR A 6 14.425 -9.252 -10.247 1.00 33.40 O ATOM 99 CG2 THR A 6 14.856 -10.440 -8.189 1.00 62.11 C ATOM 0 H THR A 6 12.395 -7.392 -7.766 1.00 41.14 H new ATOM 0 HA THR A 6 12.162 -9.827 -9.415 1.00 73.04 H new ATOM 0 HB THR A 6 14.551 -8.337 -8.398 1.00 14.24 H new ATOM 0 HG1 THR A 6 15.393 -9.218 -10.398 1.00 33.40 H new ATOM 0 HG21 THR A 6 15.928 -10.384 -8.380 1.00 62.11 H new ATOM 0 HG22 THR A 6 14.678 -10.421 -7.114 1.00 62.11 H new ATOM 0 HG23 THR A 6 14.461 -11.367 -8.606 1.00 62.11 H new ATOM 107 N ILE A 7 12.444 -9.349 -6.172 1.00 71.03 N ATOM 108 CA ILE A 7 12.210 -9.955 -4.867 1.00 54.43 C ATOM 109 C ILE A 7 10.863 -10.668 -4.826 1.00 74.34 C ATOM 110 O ILE A 7 10.637 -11.543 -3.990 1.00 35.22 O ATOM 111 CB ILE A 7 12.256 -8.904 -3.743 1.00 15.45 C ATOM 112 CG1 ILE A 7 12.853 -9.511 -2.472 1.00 1.24 C ATOM 113 CG2 ILE A 7 10.862 -8.358 -3.471 1.00 13.35 C ATOM 114 CD1 ILE A 7 13.376 -8.479 -1.497 1.00 42.21 C ATOM 0 H ILE A 7 12.658 -8.352 -6.142 1.00 71.03 H new ATOM 0 HA ILE A 7 13.008 -10.681 -4.708 1.00 54.43 H new ATOM 0 HB ILE A 7 12.892 -8.079 -4.063 1.00 15.45 H new ATOM 0 HG12 ILE A 7 12.093 -10.115 -1.976 1.00 1.24 H new ATOM 0 HG13 ILE A 7 13.665 -10.183 -2.747 1.00 1.24 H new ATOM 0 HG21 ILE A 7 10.911 -7.616 -2.674 1.00 13.35 H new ATOM 0 HG22 ILE A 7 10.470 -7.893 -4.376 1.00 13.35 H new ATOM 0 HG23 ILE A 7 10.205 -9.173 -3.168 1.00 13.35 H new ATOM 0 HD11 ILE A 7 13.784 -8.981 -0.620 1.00 42.21 H new ATOM 0 HD12 ILE A 7 14.159 -7.890 -1.975 1.00 42.21 H new ATOM 0 HD13 ILE A 7 12.562 -7.821 -1.192 1.00 42.21 H new ATOM 126 N HIS A 8 9.971 -10.290 -5.737 1.00 32.13 N ATOM 127 CA HIS A 8 8.646 -10.896 -5.806 1.00 53.25 C ATOM 128 C HIS A 8 8.746 -12.418 -5.852 1.00 13.41 C ATOM 129 O HIS A 8 7.805 -13.122 -5.489 1.00 13.11 O ATOM 130 CB HIS A 8 7.893 -10.386 -7.035 1.00 53.35 C ATOM 131 CG HIS A 8 6.403 -10.428 -6.886 1.00 21.14 C ATOM 132 ND1 HIS A 8 5.542 -9.774 -7.741 1.00 13.22 N ATOM 133 CD2 HIS A 8 5.623 -11.053 -5.974 1.00 34.44 C ATOM 134 CE1 HIS A 8 4.296 -9.993 -7.360 1.00 71.31 C ATOM 135 NE2 HIS A 8 4.317 -10.767 -6.290 1.00 63.42 N ATOM 0 H HIS A 8 10.142 -9.568 -6.437 1.00 32.13 H new ATOM 0 HA HIS A 8 8.097 -10.613 -4.908 1.00 53.25 H new ATOM 0 HB2 HIS A 8 8.200 -9.360 -7.239 1.00 53.35 H new ATOM 0 HB3 HIS A 8 8.180 -10.983 -7.900 1.00 53.35 H new ATOM 0 HD1 HIS A 8 5.823 -9.209 -8.543 1.00 13.22 H new ATOM 0 HD2 HIS A 8 5.964 -11.663 -5.151 1.00 34.44 H new ATOM 0 HE1 HIS A 8 3.411 -9.605 -7.842 1.00 71.31 H new ATOM 143 N ASN A 9 9.893 -12.917 -6.301 1.00 35.32 N ATOM 144 CA ASN A 9 10.115 -14.356 -6.395 1.00 13.41 C ATOM 145 C ASN A 9 10.260 -14.975 -5.008 1.00 62.55 C ATOM 146 O ASN A 9 9.715 -16.046 -4.734 1.00 41.43 O ATOM 147 CB ASN A 9 11.364 -14.646 -7.229 1.00 73.34 C ATOM 148 CG ASN A 9 11.140 -15.756 -8.239 1.00 14.15 C ATOM 149 OD1 ASN A 9 11.804 -16.791 -8.197 1.00 64.23 O ATOM 150 ND2 ASN A 9 10.199 -15.544 -9.152 1.00 1.32 N ATOM 0 H ASN A 9 10.682 -12.347 -6.605 1.00 35.32 H new ATOM 0 HA ASN A 9 9.249 -14.802 -6.884 1.00 13.41 H new ATOM 0 HB2 ASN A 9 11.667 -13.739 -7.752 1.00 73.34 H new ATOM 0 HB3 ASN A 9 12.184 -14.922 -6.566 1.00 73.34 H new ATOM 0 HD21 ASN A 9 10.002 -16.255 -9.856 1.00 1.32 H new ATOM 0 HD22 ASN A 9 9.673 -14.670 -9.149 1.00 1.32 H new ATOM 157 N LEU A 10 10.998 -14.296 -4.137 1.00 61.24 N ATOM 158 CA LEU A 10 11.215 -14.779 -2.778 1.00 63.11 C ATOM 159 C LEU A 10 10.015 -14.465 -1.890 1.00 62.34 C ATOM 160 O LEU A 10 9.839 -15.067 -0.831 1.00 5.34 O ATOM 161 CB LEU A 10 12.479 -14.150 -2.188 1.00 73.01 C ATOM 162 CG LEU A 10 12.572 -14.136 -0.662 1.00 30.51 C ATOM 163 CD1 LEU A 10 14.024 -14.211 -0.215 1.00 72.02 C ATOM 164 CD2 LEU A 10 11.902 -12.892 -0.098 1.00 34.43 C ATOM 0 H LEU A 10 11.456 -13.409 -4.348 1.00 61.24 H new ATOM 0 HA LEU A 10 11.340 -15.861 -2.819 1.00 63.11 H new ATOM 0 HB2 LEU A 10 13.344 -14.685 -2.580 1.00 73.01 H new ATOM 0 HB3 LEU A 10 12.551 -13.123 -2.546 1.00 73.01 H new ATOM 0 HG LEU A 10 12.049 -15.012 -0.277 1.00 30.51 H new ATOM 0 HD11 LEU A 10 14.070 -14.200 0.874 1.00 72.02 H new ATOM 0 HD12 LEU A 10 14.472 -15.132 -0.588 1.00 72.02 H new ATOM 0 HD13 LEU A 10 14.571 -13.355 -0.610 1.00 72.02 H new ATOM 0 HD21 LEU A 10 11.978 -12.899 0.989 1.00 34.43 H new ATOM 0 HD22 LEU A 10 12.396 -12.003 -0.490 1.00 34.43 H new ATOM 0 HD23 LEU A 10 10.851 -12.881 -0.388 1.00 34.43 H new ATOM 176 N PHE A 11 9.190 -13.521 -2.331 1.00 64.24 N ATOM 177 CA PHE A 11 8.005 -13.128 -1.578 1.00 25.23 C ATOM 178 C PHE A 11 6.791 -13.944 -2.010 1.00 33.33 C ATOM 179 O PHE A 11 6.060 -14.479 -1.175 1.00 65.45 O ATOM 180 CB PHE A 11 7.726 -11.636 -1.768 1.00 74.11 C ATOM 181 CG PHE A 11 8.442 -10.761 -0.780 1.00 1.11 C ATOM 182 CD1 PHE A 11 9.809 -10.555 -0.881 1.00 14.44 C ATOM 183 CD2 PHE A 11 7.749 -10.144 0.249 1.00 3.02 C ATOM 184 CE1 PHE A 11 10.470 -9.750 0.028 1.00 64.41 C ATOM 185 CE2 PHE A 11 8.406 -9.338 1.160 1.00 33.25 C ATOM 186 CZ PHE A 11 9.768 -9.140 1.049 1.00 70.41 C ATOM 0 H PHE A 11 9.321 -13.014 -3.206 1.00 64.24 H new ATOM 0 HA PHE A 11 8.194 -13.323 -0.522 1.00 25.23 H new ATOM 0 HB2 PHE A 11 8.019 -11.346 -2.777 1.00 74.11 H new ATOM 0 HB3 PHE A 11 6.653 -11.462 -1.685 1.00 74.11 H new ATOM 0 HD1 PHE A 11 10.363 -11.028 -1.678 1.00 14.44 H new ATOM 0 HD2 PHE A 11 6.683 -10.294 0.340 1.00 3.02 H new ATOM 0 HE1 PHE A 11 11.536 -9.598 -0.060 1.00 64.41 H new ATOM 0 HE2 PHE A 11 7.854 -8.863 1.958 1.00 33.25 H new ATOM 0 HZ PHE A 11 10.283 -8.510 1.759 1.00 70.41 H new ATOM 196 N ARG A 12 6.581 -14.034 -3.319 1.00 71.10 N ATOM 197 CA ARG A 12 5.454 -14.783 -3.863 1.00 3.33 C ATOM 198 C ARG A 12 5.312 -16.133 -3.166 1.00 52.12 C ATOM 199 O ARG A 12 4.217 -16.692 -3.089 1.00 45.12 O ATOM 200 CB ARG A 12 5.631 -14.990 -5.368 1.00 52.41 C ATOM 201 CG ARG A 12 6.839 -15.838 -5.729 1.00 21.23 C ATOM 202 CD ARG A 12 6.430 -17.246 -6.135 1.00 3.53 C ATOM 203 NE ARG A 12 6.673 -17.498 -7.553 1.00 32.45 N ATOM 204 CZ ARG A 12 6.344 -18.631 -8.164 1.00 12.12 C ATOM 205 NH1 ARG A 12 5.761 -19.610 -7.485 1.00 2.50 N ATOM 206 NH2 ARG A 12 6.597 -18.786 -9.457 1.00 51.01 N ATOM 0 H ARG A 12 7.176 -13.598 -4.023 1.00 71.10 H new ATOM 0 HA ARG A 12 4.547 -14.205 -3.687 1.00 3.33 H new ATOM 0 HB2 ARG A 12 4.734 -15.462 -5.769 1.00 52.41 H new ATOM 0 HB3 ARG A 12 5.723 -14.017 -5.851 1.00 52.41 H new ATOM 0 HG2 ARG A 12 7.385 -15.367 -6.546 1.00 21.23 H new ATOM 0 HG3 ARG A 12 7.518 -15.886 -4.878 1.00 21.23 H new ATOM 0 HD2 ARG A 12 6.983 -17.971 -5.538 1.00 3.53 H new ATOM 0 HD3 ARG A 12 5.372 -17.394 -5.916 1.00 3.53 H new ATOM 0 HE ARG A 12 7.119 -16.765 -8.104 1.00 32.45 H new ATOM 0 HH11 ARG A 12 5.564 -19.494 -6.491 1.00 2.50 H new ATOM 0 HH12 ARG A 12 5.510 -20.479 -7.957 1.00 2.50 H new ATOM 0 HH21 ARG A 12 7.044 -18.035 -9.983 1.00 51.01 H new ATOM 0 HH22 ARG A 12 6.344 -19.656 -9.925 1.00 51.01 H new ATOM 220 N LYS A 13 6.425 -16.652 -2.660 1.00 63.23 N ATOM 221 CA LYS A 13 6.426 -17.936 -1.969 1.00 62.13 C ATOM 222 C LYS A 13 6.443 -17.740 -0.457 1.00 11.13 C ATOM 223 O LYS A 13 5.756 -18.450 0.279 1.00 4.13 O ATOM 224 CB LYS A 13 7.636 -18.769 -2.400 1.00 35.34 C ATOM 225 CG LYS A 13 7.374 -20.266 -2.400 1.00 3.42 C ATOM 226 CD LYS A 13 8.664 -21.057 -2.265 1.00 4.10 C ATOM 227 CE LYS A 13 8.684 -22.255 -3.202 1.00 11.11 C ATOM 228 NZ LYS A 13 9.633 -23.305 -2.740 1.00 22.11 N ATOM 0 H LYS A 13 7.339 -16.203 -2.715 1.00 63.23 H new ATOM 0 HA LYS A 13 5.513 -18.466 -2.238 1.00 62.13 H new ATOM 0 HB2 LYS A 13 7.941 -18.462 -3.400 1.00 35.34 H new ATOM 0 HB3 LYS A 13 8.471 -18.554 -1.733 1.00 35.34 H new ATOM 0 HG2 LYS A 13 6.703 -20.519 -1.579 1.00 3.42 H new ATOM 0 HG3 LYS A 13 6.868 -20.548 -3.323 1.00 3.42 H new ATOM 0 HD2 LYS A 13 9.513 -20.410 -2.482 1.00 4.10 H new ATOM 0 HD3 LYS A 13 8.778 -21.397 -1.236 1.00 4.10 H new ATOM 0 HE2 LYS A 13 7.682 -22.677 -3.273 1.00 11.11 H new ATOM 0 HE3 LYS A 13 8.964 -21.928 -4.203 1.00 11.11 H new ATOM 0 HZ1 LYS A 13 9.617 -24.104 -3.405 1.00 22.11 H new ATOM 0 HZ2 LYS A 13 10.594 -22.910 -2.697 1.00 22.11 H new ATOM 0 HZ3 LYS A 13 9.352 -23.636 -1.795 1.00 22.11 H new ATOM 242 N LEU A 14 7.230 -16.772 0.001 1.00 75.20 N ATOM 243 CA LEU A 14 7.334 -16.481 1.427 1.00 63.33 C ATOM 244 C LEU A 14 6.035 -15.884 1.957 1.00 1.24 C ATOM 245 O LEU A 14 5.471 -16.368 2.939 1.00 72.51 O ATOM 246 CB LEU A 14 8.495 -15.520 1.687 1.00 1.21 C ATOM 247 CG LEU A 14 8.485 -14.807 3.040 1.00 43.43 C ATOM 248 CD1 LEU A 14 8.080 -15.767 4.147 1.00 60.22 C ATOM 249 CD2 LEU A 14 9.849 -14.198 3.332 1.00 62.23 C ATOM 0 H LEU A 14 7.805 -16.176 -0.594 1.00 75.20 H new ATOM 0 HA LEU A 14 7.521 -17.418 1.952 1.00 63.33 H new ATOM 0 HB2 LEU A 14 9.428 -16.077 1.599 1.00 1.21 H new ATOM 0 HB3 LEU A 14 8.499 -14.765 0.901 1.00 1.21 H new ATOM 0 HG LEU A 14 7.751 -14.002 2.999 1.00 43.43 H new ATOM 0 HD11 LEU A 14 8.079 -15.241 5.102 1.00 60.22 H new ATOM 0 HD12 LEU A 14 7.082 -16.155 3.945 1.00 60.22 H new ATOM 0 HD13 LEU A 14 8.789 -16.594 4.189 1.00 60.22 H new ATOM 0 HD21 LEU A 14 9.823 -13.695 4.299 1.00 62.23 H new ATOM 0 HD22 LEU A 14 10.602 -14.986 3.353 1.00 62.23 H new ATOM 0 HD23 LEU A 14 10.100 -13.477 2.554 1.00 62.23 H new ATOM 261 N THR A 15 5.563 -14.828 1.301 1.00 63.43 N ATOM 262 CA THR A 15 4.330 -14.165 1.705 1.00 22.22 C ATOM 263 C THR A 15 3.134 -14.710 0.933 1.00 41.42 C ATOM 264 O THR A 15 2.087 -14.066 0.856 1.00 60.14 O ATOM 265 CB THR A 15 4.415 -12.642 1.491 1.00 62.22 C ATOM 266 OG1 THR A 15 3.207 -12.016 1.938 1.00 63.42 O ATOM 267 CG2 THR A 15 4.649 -12.314 0.024 1.00 63.41 C ATOM 0 H THR A 15 6.017 -14.414 0.487 1.00 63.43 H new ATOM 0 HA THR A 15 4.196 -14.368 2.767 1.00 22.22 H new ATOM 0 HB THR A 15 5.256 -12.262 2.071 1.00 62.22 H new ATOM 0 HG1 THR A 15 2.441 -12.414 1.474 1.00 63.42 H new ATOM 0 HG21 THR A 15 4.705 -11.233 -0.103 1.00 63.41 H new ATOM 0 HG22 THR A 15 5.584 -12.767 -0.306 1.00 63.41 H new ATOM 0 HG23 THR A 15 3.825 -12.707 -0.572 1.00 63.41 H new ATOM 275 N HIS A 16 3.296 -15.899 0.362 1.00 34.44 N ATOM 276 CA HIS A 16 2.227 -16.531 -0.404 1.00 23.44 C ATOM 277 C HIS A 16 0.928 -16.559 0.396 1.00 3.13 C ATOM 278 O HIS A 16 -0.162 -16.617 -0.173 1.00 65.04 O ATOM 279 CB HIS A 16 2.627 -17.953 -0.799 1.00 33.44 C ATOM 280 CG HIS A 16 2.627 -18.916 0.349 1.00 72.13 C ATOM 281 ND1 HIS A 16 3.212 -18.637 1.566 1.00 51.44 N ATOM 282 CD2 HIS A 16 2.107 -20.161 0.460 1.00 40.01 C ATOM 283 CE1 HIS A 16 3.054 -19.668 2.375 1.00 35.52 C ATOM 284 NE2 HIS A 16 2.386 -20.607 1.728 1.00 13.25 N ATOM 0 H HIS A 16 4.156 -16.444 0.415 1.00 34.44 H new ATOM 0 HA HIS A 16 2.064 -15.943 -1.307 1.00 23.44 H new ATOM 0 HB2 HIS A 16 1.942 -18.315 -1.566 1.00 33.44 H new ATOM 0 HB3 HIS A 16 3.622 -17.931 -1.245 1.00 33.44 H new ATOM 0 HD2 HIS A 16 1.572 -20.703 -0.306 1.00 40.01 H new ATOM 0 HE1 HIS A 16 3.410 -19.733 3.393 1.00 35.52 H new ATOM 0 HE2 HIS A 16 2.121 -21.515 2.109 1.00 13.25 H new ATOM 292 N ARG A 17 1.052 -16.517 1.719 1.00 64.42 N ATOM 293 CA ARG A 17 -0.112 -16.540 2.596 1.00 5.45 C ATOM 294 C ARG A 17 -0.956 -15.283 2.411 1.00 54.41 C ATOM 295 O ARG A 17 -2.167 -15.297 2.636 1.00 55.35 O ATOM 296 CB ARG A 17 0.327 -16.661 4.057 1.00 33.41 C ATOM 297 CG ARG A 17 1.214 -15.519 4.524 1.00 13.21 C ATOM 298 CD ARG A 17 2.122 -15.949 5.665 1.00 31.33 C ATOM 299 NE ARG A 17 1.363 -16.356 6.845 1.00 3.00 N ATOM 300 CZ ARG A 17 1.924 -16.830 7.952 1.00 1.10 C ATOM 301 NH1 ARG A 17 3.242 -16.956 8.030 1.00 14.52 N ATOM 302 NH2 ARG A 17 1.166 -17.179 8.984 1.00 5.31 N ATOM 0 H ARG A 17 1.947 -16.467 2.206 1.00 64.42 H new ATOM 0 HA ARG A 17 -0.718 -17.407 2.332 1.00 5.45 H new ATOM 0 HB2 ARG A 17 -0.559 -16.704 4.691 1.00 33.41 H new ATOM 0 HB3 ARG A 17 0.861 -17.602 4.190 1.00 33.41 H new ATOM 0 HG2 ARG A 17 1.819 -15.163 3.690 1.00 13.21 H new ATOM 0 HG3 ARG A 17 0.593 -14.683 4.847 1.00 13.21 H new ATOM 0 HD2 ARG A 17 2.751 -16.776 5.336 1.00 31.33 H new ATOM 0 HD3 ARG A 17 2.788 -15.127 5.928 1.00 31.33 H new ATOM 0 HE ARG A 17 0.347 -16.272 6.817 1.00 3.00 H new ATOM 0 HH11 ARG A 17 3.828 -16.689 7.239 1.00 14.52 H new ATOM 0 HH12 ARG A 17 3.670 -17.320 8.881 1.00 14.52 H new ATOM 0 HH21 ARG A 17 0.152 -17.083 8.927 1.00 5.31 H new ATOM 0 HH22 ARG A 17 1.597 -17.543 9.834 1.00 5.31 H new ATOM 316 N LEU A 18 -0.310 -14.197 2.000 1.00 31.04 N ATOM 317 CA LEU A 18 -1.001 -12.931 1.785 1.00 54.32 C ATOM 318 C LEU A 18 -1.068 -12.593 0.299 1.00 53.22 C ATOM 319 O LEU A 18 -2.043 -12.006 -0.172 1.00 32.41 O ATOM 320 CB LEU A 18 -0.295 -11.806 2.544 1.00 54.11 C ATOM 321 CG LEU A 18 -0.473 -10.398 1.975 1.00 12.42 C ATOM 322 CD1 LEU A 18 -1.944 -10.012 1.955 1.00 71.02 C ATOM 323 CD2 LEU A 18 0.333 -9.391 2.783 1.00 51.33 C ATOM 0 H LEU A 18 0.692 -14.168 1.809 1.00 31.04 H new ATOM 0 HA LEU A 18 -2.019 -13.032 2.162 1.00 54.32 H new ATOM 0 HB2 LEU A 18 -0.654 -11.808 3.573 1.00 54.11 H new ATOM 0 HB3 LEU A 18 0.771 -12.031 2.577 1.00 54.11 H new ATOM 0 HG LEU A 18 -0.103 -10.392 0.950 1.00 12.42 H new ATOM 0 HD11 LEU A 18 -2.051 -9.007 1.547 1.00 71.02 H new ATOM 0 HD12 LEU A 18 -2.497 -10.717 1.334 1.00 71.02 H new ATOM 0 HD13 LEU A 18 -2.340 -10.035 2.970 1.00 71.02 H new ATOM 0 HD21 LEU A 18 0.195 -8.394 2.364 1.00 51.33 H new ATOM 0 HD22 LEU A 18 -0.007 -9.400 3.819 1.00 51.33 H new ATOM 0 HD23 LEU A 18 1.389 -9.657 2.746 1.00 51.33 H new ATOM 335 N PHE A 19 -0.027 -12.969 -0.436 1.00 5.44 N ATOM 336 CA PHE A 19 0.033 -12.707 -1.869 1.00 13.31 C ATOM 337 C PHE A 19 -0.474 -13.907 -2.663 1.00 21.44 C ATOM 338 O PHE A 19 -0.155 -14.066 -3.841 1.00 4.50 O ATOM 339 CB PHE A 19 1.465 -12.371 -2.289 1.00 23.23 C ATOM 340 CG PHE A 19 1.674 -10.917 -2.601 1.00 14.24 C ATOM 341 CD1 PHE A 19 1.136 -9.936 -1.784 1.00 13.53 C ATOM 342 CD2 PHE A 19 2.407 -10.531 -3.711 1.00 51.02 C ATOM 343 CE1 PHE A 19 1.326 -8.596 -2.068 1.00 33.24 C ATOM 344 CE2 PHE A 19 2.601 -9.193 -4.000 1.00 34.32 C ATOM 345 CZ PHE A 19 2.058 -8.225 -3.178 1.00 4.22 C ATOM 0 H PHE A 19 0.787 -13.457 -0.062 1.00 5.44 H new ATOM 0 HA PHE A 19 -0.610 -11.854 -2.084 1.00 13.31 H new ATOM 0 HB2 PHE A 19 2.147 -12.665 -1.491 1.00 23.23 H new ATOM 0 HB3 PHE A 19 1.726 -12.963 -3.166 1.00 23.23 H new ATOM 0 HD1 PHE A 19 0.561 -10.221 -0.915 1.00 13.53 H new ATOM 0 HD2 PHE A 19 2.832 -11.284 -4.358 1.00 51.02 H new ATOM 0 HE1 PHE A 19 0.902 -7.841 -1.422 1.00 33.24 H new ATOM 0 HE2 PHE A 19 3.176 -8.905 -4.867 1.00 34.32 H new ATOM 0 HZ PHE A 19 2.206 -7.179 -3.403 1.00 4.22 H new ATOM 355 N ARG A 20 -1.265 -14.751 -2.008 1.00 1.04 N ATOM 356 CA ARG A 20 -1.815 -15.938 -2.650 1.00 65.45 C ATOM 357 C ARG A 20 -2.504 -15.576 -3.963 1.00 24.41 C ATOM 358 O ARG A 20 -2.531 -16.373 -4.901 1.00 51.13 O ATOM 359 CB ARG A 20 -2.806 -16.637 -1.718 1.00 25.04 C ATOM 360 CG ARG A 20 -3.776 -15.685 -1.037 1.00 61.41 C ATOM 361 CD ARG A 20 -4.928 -16.435 -0.387 1.00 72.43 C ATOM 362 NE ARG A 20 -5.928 -16.856 -1.365 1.00 52.01 N ATOM 363 CZ ARG A 20 -6.828 -16.035 -1.895 1.00 60.35 C ATOM 364 NH1 ARG A 20 -6.852 -14.757 -1.545 1.00 15.05 N ATOM 365 NH2 ARG A 20 -7.705 -16.493 -2.779 1.00 55.14 N ATOM 0 H ARG A 20 -1.539 -14.634 -1.032 1.00 1.04 H new ATOM 0 HA ARG A 20 -0.990 -16.617 -2.867 1.00 65.45 H new ATOM 0 HB2 ARG A 20 -3.372 -17.372 -2.289 1.00 25.04 H new ATOM 0 HB3 ARG A 20 -2.251 -17.184 -0.956 1.00 25.04 H new ATOM 0 HG2 ARG A 20 -3.247 -15.103 -0.282 1.00 61.41 H new ATOM 0 HG3 ARG A 20 -4.167 -14.978 -1.768 1.00 61.41 H new ATOM 0 HD2 ARG A 20 -4.542 -17.310 0.136 1.00 72.43 H new ATOM 0 HD3 ARG A 20 -5.399 -15.798 0.362 1.00 72.43 H new ATOM 0 HE ARG A 20 -5.936 -17.833 -1.657 1.00 52.01 H new ATOM 0 HH11 ARG A 20 -6.178 -14.401 -0.867 1.00 15.05 H new ATOM 0 HH12 ARG A 20 -7.544 -14.129 -1.954 1.00 15.05 H new ATOM 0 HH21 ARG A 20 -7.688 -17.476 -3.052 1.00 55.14 H new ATOM 0 HH22 ARG A 20 -8.396 -15.862 -3.186 1.00 55.14 H new ATOM 379 N ARG A 21 -3.059 -14.370 -4.021 1.00 20.43 N ATOM 380 CA ARG A 21 -3.749 -13.904 -5.217 1.00 14.21 C ATOM 381 C ARG A 21 -2.831 -13.965 -6.434 1.00 4.44 C ATOM 382 O ARG A 21 -3.286 -13.867 -7.573 1.00 52.11 O ATOM 383 CB ARG A 21 -4.253 -12.473 -5.016 1.00 21.33 C ATOM 384 CG ARG A 21 -5.768 -12.356 -5.008 1.00 73.32 C ATOM 385 CD ARG A 21 -6.272 -11.728 -3.718 1.00 51.44 C ATOM 386 NE ARG A 21 -7.725 -11.809 -3.601 1.00 35.30 N ATOM 387 CZ ARG A 21 -8.564 -11.085 -4.334 1.00 2.23 C ATOM 388 NH1 ARG A 21 -8.095 -10.230 -5.232 1.00 53.31 N ATOM 389 NH2 ARG A 21 -9.874 -11.215 -4.169 1.00 20.41 N ATOM 0 H ARG A 21 -3.044 -13.698 -3.254 1.00 20.43 H new ATOM 0 HA ARG A 21 -4.601 -14.561 -5.393 1.00 14.21 H new ATOM 0 HB2 ARG A 21 -3.862 -12.088 -4.074 1.00 21.33 H new ATOM 0 HB3 ARG A 21 -3.853 -11.841 -5.809 1.00 21.33 H new ATOM 0 HG2 ARG A 21 -6.092 -11.755 -5.857 1.00 73.32 H new ATOM 0 HG3 ARG A 21 -6.211 -13.344 -5.130 1.00 73.32 H new ATOM 0 HD2 ARG A 21 -5.811 -12.229 -2.867 1.00 51.44 H new ATOM 0 HD3 ARG A 21 -5.963 -10.684 -3.678 1.00 51.44 H new ATOM 0 HE ARG A 21 -8.118 -12.457 -2.919 1.00 35.30 H new ATOM 0 HH11 ARG A 21 -7.088 -10.127 -5.361 1.00 53.31 H new ATOM 0 HH12 ARG A 21 -8.741 -9.675 -5.794 1.00 53.31 H new ATOM 0 HH21 ARG A 21 -10.238 -11.871 -3.479 1.00 20.41 H new ATOM 0 HH22 ARG A 21 -10.517 -10.658 -4.733 1.00 20.41 H new TER 403 ARG A 21