USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=5 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+ 154:sc= 0.0004 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0.0795 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.21 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -1.52 X(o=-1.5,f=-1) USER MOD Single : A 9 ASN : amide:sc= -0.433 X(o=-0.43,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -59:sc= 0.352 USER MOD Single : A 16 HIS : no HD1:sc= -1.1 K(o=-1.1,f=-2.6) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.447 0.960 -0.171 1.00 3.23 N ATOM 2 CA ARG A 1 2.465 0.071 -1.326 1.00 32.43 C ATOM 3 C ARG A 1 3.700 -0.825 -1.304 1.00 2.24 C ATOM 4 O ARG A 1 4.801 -0.373 -0.988 1.00 51.43 O ATOM 5 CB ARG A 1 2.433 0.882 -2.622 1.00 4.41 C ATOM 6 CG ARG A 1 1.140 0.729 -3.405 1.00 50.04 C ATOM 7 CD ARG A 1 1.036 1.761 -4.517 1.00 43.22 C ATOM 8 NE ARG A 1 0.879 1.139 -5.829 1.00 61.20 N ATOM 9 CZ ARG A 1 0.428 1.784 -6.899 1.00 35.40 C ATOM 10 NH1 ARG A 1 0.091 3.063 -6.813 1.00 12.10 N ATOM 11 NH2 ARG A 1 0.313 1.149 -8.058 1.00 75.53 N ATOM 0 H1 ARG A 1 1.902 1.815 -0.400 1.00 3.23 H new ATOM 0 H2 ARG A 1 2.005 0.473 0.635 1.00 3.23 H new ATOM 0 H3 ARG A 1 3.421 1.227 0.077 1.00 3.23 H new ATOM 0 HA ARG A 1 1.578 -0.561 -1.279 1.00 32.43 H new ATOM 0 HB2 ARG A 1 2.582 1.935 -2.385 1.00 4.41 H new ATOM 0 HB3 ARG A 1 3.268 0.576 -3.253 1.00 4.41 H new ATOM 0 HG2 ARG A 1 1.088 -0.273 -3.831 1.00 50.04 H new ATOM 0 HG3 ARG A 1 0.290 0.833 -2.730 1.00 50.04 H new ATOM 0 HD2 ARG A 1 0.188 2.418 -4.324 1.00 43.22 H new ATOM 0 HD3 ARG A 1 1.929 2.385 -4.517 1.00 43.22 H new ATOM 0 HE ARG A 1 1.129 0.155 -5.929 1.00 61.20 H new ATOM 0 HH11 ARG A 1 0.178 3.555 -5.923 1.00 12.10 H new ATOM 0 HH12 ARG A 1 -0.255 3.556 -7.636 1.00 12.10 H new ATOM 0 HH21 ARG A 1 0.571 0.165 -8.128 1.00 75.53 H new ATOM 0 HH22 ARG A 1 -0.033 1.645 -8.879 1.00 75.53 H new ATOM 25 N TRP A 2 3.509 -2.095 -1.640 1.00 22.34 N ATOM 26 CA TRP A 2 4.608 -3.054 -1.658 1.00 20.34 C ATOM 27 C TRP A 2 5.435 -2.911 -2.931 1.00 12.03 C ATOM 28 O TRP A 2 5.040 -3.387 -3.995 1.00 50.20 O ATOM 29 CB TRP A 2 4.069 -4.481 -1.543 1.00 32.11 C ATOM 30 CG TRP A 2 4.809 -5.317 -0.543 1.00 15.03 C ATOM 31 CD1 TRP A 2 6.162 -5.466 -0.440 1.00 62.23 C ATOM 32 CD2 TRP A 2 4.235 -6.120 0.495 1.00 52.22 C ATOM 33 NE1 TRP A 2 6.465 -6.313 0.598 1.00 34.43 N ATOM 34 CE2 TRP A 2 5.300 -6.727 1.188 1.00 32.34 C ATOM 35 CE3 TRP A 2 2.926 -6.383 0.907 1.00 53.14 C ATOM 36 CZ2 TRP A 2 5.093 -7.581 2.269 1.00 62.25 C ATOM 37 CZ3 TRP A 2 2.722 -7.231 1.979 1.00 44.14 C ATOM 38 CH2 TRP A 2 3.801 -7.821 2.650 1.00 22.32 C ATOM 0 H TRP A 2 2.604 -2.485 -1.904 1.00 22.34 H new ATOM 0 HA TRP A 2 5.252 -2.846 -0.804 1.00 20.34 H new ATOM 0 HB2 TRP A 2 3.016 -4.443 -1.265 1.00 32.11 H new ATOM 0 HB3 TRP A 2 4.124 -4.962 -2.520 1.00 32.11 H new ATOM 0 HD1 TRP A 2 6.888 -4.988 -1.081 1.00 62.23 H new ATOM 0 HE1 TRP A 2 7.405 -6.589 0.883 1.00 34.43 H new ATOM 0 HE3 TRP A 2 2.088 -5.931 0.397 1.00 53.14 H new ATOM 0 HZ2 TRP A 2 5.923 -8.037 2.788 1.00 62.25 H new ATOM 0 HZ3 TRP A 2 1.714 -7.442 2.305 1.00 44.14 H new ATOM 0 HH2 TRP A 2 3.609 -8.479 3.485 1.00 22.32 H new ATOM 49 N SER A 3 6.584 -2.253 -2.814 1.00 54.32 N ATOM 50 CA SER A 3 7.464 -2.044 -3.957 1.00 43.05 C ATOM 51 C SER A 3 8.483 -3.174 -4.072 1.00 3.33 C ATOM 52 O SER A 3 9.592 -3.079 -3.545 1.00 65.22 O ATOM 53 CB SER A 3 8.187 -0.701 -3.833 1.00 74.03 C ATOM 54 OG SER A 3 8.270 -0.290 -2.480 1.00 24.34 O ATOM 0 H SER A 3 6.927 -1.856 -1.939 1.00 54.32 H new ATOM 0 HA SER A 3 6.852 -2.037 -4.859 1.00 43.05 H new ATOM 0 HB2 SER A 3 9.189 -0.784 -4.253 1.00 74.03 H new ATOM 0 HB3 SER A 3 7.659 0.055 -4.414 1.00 74.03 H new ATOM 0 HG SER A 3 8.738 0.570 -2.427 1.00 24.34 H new ATOM 60 N ILE A 4 8.099 -4.241 -4.763 1.00 35.32 N ATOM 61 CA ILE A 4 8.978 -5.389 -4.947 1.00 40.14 C ATOM 62 C ILE A 4 9.292 -5.609 -6.423 1.00 45.33 C ATOM 63 O ILE A 4 8.545 -6.279 -7.136 1.00 61.51 O ATOM 64 CB ILE A 4 8.356 -6.674 -4.370 1.00 13.22 C ATOM 65 CG1 ILE A 4 6.918 -6.838 -4.866 1.00 14.30 C ATOM 66 CG2 ILE A 4 8.397 -6.645 -2.849 1.00 61.12 C ATOM 67 CD1 ILE A 4 5.889 -6.197 -3.960 1.00 62.23 C ATOM 0 H ILE A 4 7.185 -4.335 -5.205 1.00 35.32 H new ATOM 0 HA ILE A 4 9.900 -5.169 -4.409 1.00 40.14 H new ATOM 0 HB ILE A 4 8.939 -7.528 -4.714 1.00 13.22 H new ATOM 0 HG12 ILE A 4 6.834 -6.403 -5.862 1.00 14.30 H new ATOM 0 HG13 ILE A 4 6.694 -7.900 -4.962 1.00 14.30 H new ATOM 0 HG21 ILE A 4 7.954 -7.560 -2.456 1.00 61.12 H new ATOM 0 HG22 ILE A 4 9.432 -6.570 -2.514 1.00 61.12 H new ATOM 0 HG23 ILE A 4 7.835 -5.784 -2.486 1.00 61.12 H new ATOM 0 HD11 ILE A 4 4.893 -6.353 -4.374 1.00 62.23 H new ATOM 0 HD12 ILE A 4 5.945 -6.648 -2.969 1.00 62.23 H new ATOM 0 HD13 ILE A 4 6.087 -5.128 -3.884 1.00 62.23 H new ATOM 79 N THR A 5 10.405 -5.040 -6.877 1.00 25.33 N ATOM 80 CA THR A 5 10.820 -5.174 -8.267 1.00 62.25 C ATOM 81 C THR A 5 10.906 -6.640 -8.677 1.00 22.12 C ATOM 82 O THR A 5 10.030 -7.154 -9.373 1.00 32.12 O ATOM 83 CB THR A 5 12.185 -4.503 -8.514 1.00 34.21 C ATOM 84 OG1 THR A 5 12.879 -5.178 -9.569 1.00 11.10 O ATOM 85 CG2 THR A 5 13.032 -4.520 -7.251 1.00 11.14 C ATOM 0 H THR A 5 11.035 -4.482 -6.301 1.00 25.33 H new ATOM 0 HA THR A 5 10.063 -4.674 -8.871 1.00 62.25 H new ATOM 0 HB THR A 5 12.009 -3.466 -8.801 1.00 34.21 H new ATOM 0 HG1 THR A 5 13.745 -4.744 -9.721 1.00 11.10 H new ATOM 0 HG21 THR A 5 13.991 -4.041 -7.449 1.00 11.14 H new ATOM 0 HG22 THR A 5 12.514 -3.980 -6.458 1.00 11.14 H new ATOM 0 HG23 THR A 5 13.199 -5.551 -6.939 1.00 11.14 H new ATOM 93 N THR A 6 11.968 -7.310 -8.240 1.00 60.52 N ATOM 94 CA THR A 6 12.169 -8.718 -8.562 1.00 13.34 C ATOM 95 C THR A 6 12.013 -9.592 -7.323 1.00 23.32 C ATOM 96 O THR A 6 11.604 -10.750 -7.416 1.00 54.23 O ATOM 97 CB THR A 6 13.560 -8.961 -9.176 1.00 40.34 C ATOM 98 OG1 THR A 6 13.495 -8.834 -10.601 1.00 40.12 O ATOM 99 CG2 THR A 6 14.081 -10.342 -8.808 1.00 54.13 C ATOM 0 H THR A 6 12.702 -6.900 -7.662 1.00 60.52 H new ATOM 0 HA THR A 6 11.406 -8.988 -9.292 1.00 13.34 H new ATOM 0 HB THR A 6 14.245 -8.214 -8.776 1.00 40.34 H new ATOM 0 HG1 THR A 6 14.384 -8.988 -10.984 1.00 40.12 H new ATOM 0 HG21 THR A 6 15.065 -10.490 -9.253 1.00 54.13 H new ATOM 0 HG22 THR A 6 14.157 -10.425 -7.724 1.00 54.13 H new ATOM 0 HG23 THR A 6 13.395 -11.102 -9.183 1.00 54.13 H new ATOM 107 N ILE A 7 12.342 -9.032 -6.164 1.00 11.03 N ATOM 108 CA ILE A 7 12.237 -9.761 -4.906 1.00 74.42 C ATOM 109 C ILE A 7 10.855 -10.387 -4.748 1.00 22.52 C ATOM 110 O ILE A 7 10.677 -11.342 -3.990 1.00 43.03 O ATOM 111 CB ILE A 7 12.514 -8.846 -3.699 1.00 42.33 C ATOM 112 CG1 ILE A 7 13.012 -9.670 -2.510 1.00 50.21 C ATOM 113 CG2 ILE A 7 11.261 -8.069 -3.325 1.00 1.42 C ATOM 114 CD1 ILE A 7 13.714 -8.844 -1.455 1.00 23.42 C ATOM 0 H ILE A 7 12.684 -8.076 -6.070 1.00 11.03 H new ATOM 0 HA ILE A 7 12.990 -10.548 -4.934 1.00 74.42 H new ATOM 0 HB ILE A 7 13.291 -8.133 -3.973 1.00 42.33 H new ATOM 0 HG12 ILE A 7 12.166 -10.184 -2.054 1.00 50.21 H new ATOM 0 HG13 ILE A 7 13.695 -10.439 -2.872 1.00 50.21 H new ATOM 0 HG21 ILE A 7 11.473 -7.427 -2.470 1.00 1.42 H new ATOM 0 HG22 ILE A 7 10.947 -7.456 -4.170 1.00 1.42 H new ATOM 0 HG23 ILE A 7 10.464 -8.766 -3.066 1.00 1.42 H new ATOM 0 HD11 ILE A 7 14.040 -9.493 -0.642 1.00 23.42 H new ATOM 0 HD12 ILE A 7 14.581 -8.351 -1.896 1.00 23.42 H new ATOM 0 HD13 ILE A 7 13.028 -8.092 -1.066 1.00 23.42 H new ATOM 126 N HIS A 8 9.879 -9.845 -5.469 1.00 43.21 N ATOM 127 CA HIS A 8 8.513 -10.352 -5.411 1.00 11.12 C ATOM 128 C HIS A 8 8.491 -11.871 -5.549 1.00 72.20 C ATOM 129 O HIS A 8 7.591 -12.537 -5.040 1.00 33.24 O ATOM 130 CB HIS A 8 7.663 -9.716 -6.511 1.00 50.41 C ATOM 131 CG HIS A 8 6.193 -9.943 -6.339 1.00 14.31 C ATOM 132 ND1 HIS A 8 5.253 -9.521 -7.257 1.00 25.55 N ATOM 133 CD2 HIS A 8 5.501 -10.553 -5.348 1.00 40.30 C ATOM 134 CE1 HIS A 8 4.048 -9.861 -6.837 1.00 32.12 C ATOM 135 NE2 HIS A 8 4.170 -10.489 -5.681 1.00 44.40 N ATOM 0 H HIS A 8 10.009 -9.055 -6.100 1.00 43.21 H new ATOM 0 HA HIS A 8 8.094 -10.087 -4.440 1.00 11.12 H new ATOM 0 HB2 HIS A 8 7.856 -8.644 -6.534 1.00 50.41 H new ATOM 0 HB3 HIS A 8 7.974 -10.116 -7.476 1.00 50.41 H new ATOM 0 HD2 HIS A 8 5.918 -11.006 -4.461 1.00 40.30 H new ATOM 0 HE1 HIS A 8 3.120 -9.660 -7.351 1.00 32.12 H new ATOM 0 HE2 HIS A 8 3.401 -10.865 -5.126 1.00 44.40 H new ATOM 143 N ASN A 9 9.488 -12.412 -6.242 1.00 75.03 N ATOM 144 CA ASN A 9 9.581 -13.853 -6.449 1.00 4.33 C ATOM 145 C ASN A 9 9.868 -14.573 -5.135 1.00 2.14 C ATOM 146 O ASN A 9 9.300 -15.630 -4.856 1.00 50.22 O ATOM 147 CB ASN A 9 10.677 -14.173 -7.468 1.00 53.50 C ATOM 148 CG ASN A 9 10.178 -14.090 -8.898 1.00 12.23 C ATOM 149 OD1 ASN A 9 10.356 -15.020 -9.684 1.00 33.42 O ATOM 150 ND2 ASN A 9 9.550 -12.971 -9.241 1.00 75.41 N ATOM 0 H ASN A 9 10.242 -11.875 -6.669 1.00 75.03 H new ATOM 0 HA ASN A 9 8.623 -14.203 -6.834 1.00 4.33 H new ATOM 0 HB2 ASN A 9 11.507 -13.479 -7.335 1.00 53.50 H new ATOM 0 HB3 ASN A 9 11.065 -15.174 -7.279 1.00 53.50 H new ATOM 0 HD21 ASN A 9 9.193 -12.857 -10.190 1.00 75.41 H new ATOM 0 HD22 ASN A 9 9.425 -12.226 -8.556 1.00 75.41 H new ATOM 157 N LEU A 10 10.752 -13.994 -4.330 1.00 4.12 N ATOM 158 CA LEU A 10 11.115 -14.579 -3.044 1.00 32.52 C ATOM 159 C LEU A 10 10.015 -14.351 -2.012 1.00 11.30 C ATOM 160 O LEU A 10 10.089 -14.850 -0.889 1.00 71.21 O ATOM 161 CB LEU A 10 12.432 -13.984 -2.543 1.00 14.21 C ATOM 162 CG LEU A 10 12.854 -14.384 -1.129 1.00 3.42 C ATOM 163 CD1 LEU A 10 12.841 -15.897 -0.976 1.00 4.44 C ATOM 164 CD2 LEU A 10 14.232 -13.825 -0.806 1.00 4.30 C ATOM 0 H LEU A 10 11.231 -13.119 -4.545 1.00 4.12 H new ATOM 0 HA LEU A 10 11.239 -15.653 -3.184 1.00 32.52 H new ATOM 0 HB2 LEU A 10 13.224 -14.274 -3.233 1.00 14.21 H new ATOM 0 HB3 LEU A 10 12.356 -12.897 -2.584 1.00 14.21 H new ATOM 0 HG LEU A 10 12.138 -13.962 -0.424 1.00 3.42 H new ATOM 0 HD11 LEU A 10 13.144 -16.163 0.037 1.00 4.44 H new ATOM 0 HD12 LEU A 10 11.835 -16.273 -1.164 1.00 4.44 H new ATOM 0 HD13 LEU A 10 13.534 -16.341 -1.691 1.00 4.44 H new ATOM 0 HD21 LEU A 10 14.516 -14.119 0.204 1.00 4.30 H new ATOM 0 HD22 LEU A 10 14.959 -14.217 -1.517 1.00 4.30 H new ATOM 0 HD23 LEU A 10 14.208 -12.737 -0.874 1.00 4.30 H new ATOM 176 N PHE A 11 8.994 -13.594 -2.401 1.00 30.20 N ATOM 177 CA PHE A 11 7.877 -13.300 -1.510 1.00 64.22 C ATOM 178 C PHE A 11 6.624 -14.056 -1.941 1.00 60.24 C ATOM 179 O PHE A 11 5.906 -14.613 -1.111 1.00 54.10 O ATOM 180 CB PHE A 11 7.597 -11.796 -1.488 1.00 62.14 C ATOM 181 CG PHE A 11 8.481 -11.035 -0.541 1.00 73.54 C ATOM 182 CD1 PHE A 11 8.165 -10.950 0.805 1.00 74.41 C ATOM 183 CD2 PHE A 11 9.627 -10.405 -0.998 1.00 21.02 C ATOM 184 CE1 PHE A 11 8.976 -10.251 1.679 1.00 33.51 C ATOM 185 CE2 PHE A 11 10.442 -9.705 -0.128 1.00 61.22 C ATOM 186 CZ PHE A 11 10.115 -9.627 1.212 1.00 64.25 C ATOM 0 H PHE A 11 8.917 -13.173 -3.327 1.00 30.20 H new ATOM 0 HA PHE A 11 8.149 -13.626 -0.506 1.00 64.22 H new ATOM 0 HB2 PHE A 11 7.726 -11.396 -2.494 1.00 62.14 H new ATOM 0 HB3 PHE A 11 6.556 -11.632 -1.211 1.00 62.14 H new ATOM 0 HD1 PHE A 11 7.274 -11.436 1.176 1.00 74.41 H new ATOM 0 HD2 PHE A 11 9.886 -10.461 -2.045 1.00 21.02 H new ATOM 0 HE1 PHE A 11 8.719 -10.193 2.726 1.00 33.51 H new ATOM 0 HE2 PHE A 11 11.334 -9.219 -0.496 1.00 61.22 H new ATOM 0 HZ PHE A 11 10.749 -9.079 1.893 1.00 64.25 H new ATOM 196 N ARG A 12 6.368 -14.071 -3.245 1.00 43.45 N ATOM 197 CA ARG A 12 5.201 -14.756 -3.788 1.00 24.13 C ATOM 198 C ARG A 12 5.074 -16.159 -3.201 1.00 14.10 C ATOM 199 O ARG A 12 3.977 -16.713 -3.120 1.00 52.52 O ATOM 200 CB ARG A 12 5.293 -14.836 -5.313 1.00 1.14 C ATOM 201 CG ARG A 12 6.300 -15.860 -5.809 1.00 64.04 C ATOM 202 CD ARG A 12 5.649 -17.215 -6.041 1.00 4.31 C ATOM 203 NE ARG A 12 6.038 -17.796 -7.323 1.00 75.41 N ATOM 204 CZ ARG A 12 5.382 -18.794 -7.906 1.00 21.11 C ATOM 205 NH1 ARG A 12 4.312 -19.318 -7.324 1.00 52.34 N ATOM 206 NH2 ARG A 12 5.797 -19.270 -9.073 1.00 52.52 N ATOM 0 H ARG A 12 6.954 -13.616 -3.946 1.00 43.45 H new ATOM 0 HA ARG A 12 4.315 -14.184 -3.515 1.00 24.13 H new ATOM 0 HB2 ARG A 12 4.310 -15.081 -5.716 1.00 1.14 H new ATOM 0 HB3 ARG A 12 5.562 -13.855 -5.704 1.00 1.14 H new ATOM 0 HG2 ARG A 12 6.751 -15.508 -6.737 1.00 64.04 H new ATOM 0 HG3 ARG A 12 7.105 -15.962 -5.082 1.00 64.04 H new ATOM 0 HD2 ARG A 12 5.928 -17.894 -5.235 1.00 4.31 H new ATOM 0 HD3 ARG A 12 4.565 -17.107 -6.006 1.00 4.31 H new ATOM 0 HE ARG A 12 6.857 -17.415 -7.797 1.00 75.41 H new ATOM 0 HH11 ARG A 12 3.990 -18.955 -6.427 1.00 52.34 H new ATOM 0 HH12 ARG A 12 3.810 -20.084 -7.774 1.00 52.34 H new ATOM 0 HH21 ARG A 12 6.620 -18.870 -9.523 1.00 52.52 H new ATOM 0 HH22 ARG A 12 5.293 -20.036 -9.520 1.00 52.52 H new ATOM 220 N LYS A 13 6.202 -16.729 -2.793 1.00 43.00 N ATOM 221 CA LYS A 13 6.218 -18.067 -2.213 1.00 2.40 C ATOM 222 C LYS A 13 6.414 -18.002 -0.702 1.00 15.04 C ATOM 223 O LYS A 13 5.790 -18.755 0.048 1.00 43.00 O ATOM 224 CB LYS A 13 7.330 -18.906 -2.846 1.00 62.21 C ATOM 225 CG LYS A 13 7.007 -20.389 -2.918 1.00 3.44 C ATOM 226 CD LYS A 13 8.269 -21.230 -3.017 1.00 13.11 C ATOM 227 CE LYS A 13 8.149 -22.512 -2.207 1.00 73.04 C ATOM 228 NZ LYS A 13 9.468 -23.177 -2.022 1.00 45.51 N ATOM 0 H LYS A 13 7.118 -16.285 -2.853 1.00 43.00 H new ATOM 0 HA LYS A 13 5.256 -18.536 -2.417 1.00 2.40 H new ATOM 0 HB2 LYS A 13 7.525 -18.536 -3.853 1.00 62.21 H new ATOM 0 HB3 LYS A 13 8.247 -18.770 -2.273 1.00 62.21 H new ATOM 0 HG2 LYS A 13 6.441 -20.683 -2.034 1.00 3.44 H new ATOM 0 HG3 LYS A 13 6.371 -20.582 -3.782 1.00 3.44 H new ATOM 0 HD2 LYS A 13 8.463 -21.475 -4.061 1.00 13.11 H new ATOM 0 HD3 LYS A 13 9.122 -20.652 -2.661 1.00 13.11 H new ATOM 0 HE2 LYS A 13 7.716 -22.286 -1.232 1.00 73.04 H new ATOM 0 HE3 LYS A 13 7.465 -23.196 -2.709 1.00 73.04 H new ATOM 0 HZ1 LYS A 13 9.343 -24.047 -1.465 1.00 45.51 H new ATOM 0 HZ2 LYS A 13 9.870 -23.415 -2.951 1.00 45.51 H new ATOM 0 HZ3 LYS A 13 10.113 -22.534 -1.520 1.00 45.51 H new ATOM 242 N LEU A 14 7.281 -17.098 -0.260 1.00 13.31 N ATOM 243 CA LEU A 14 7.557 -16.934 1.163 1.00 12.41 C ATOM 244 C LEU A 14 6.331 -16.401 1.898 1.00 74.42 C ATOM 245 O LEU A 14 5.903 -16.966 2.906 1.00 42.43 O ATOM 246 CB LEU A 14 8.739 -15.985 1.367 1.00 3.11 C ATOM 247 CG LEU A 14 8.983 -15.515 2.802 1.00 40.14 C ATOM 248 CD1 LEU A 14 10.439 -15.118 2.993 1.00 35.14 C ATOM 249 CD2 LEU A 14 8.062 -14.354 3.146 1.00 11.41 C ATOM 0 H LEU A 14 7.805 -16.467 -0.866 1.00 13.31 H new ATOM 0 HA LEU A 14 7.808 -17.912 1.574 1.00 12.41 H new ATOM 0 HB2 LEU A 14 9.642 -16.480 1.009 1.00 3.11 H new ATOM 0 HB3 LEU A 14 8.587 -15.107 0.739 1.00 3.11 H new ATOM 0 HG LEU A 14 8.761 -16.341 3.478 1.00 40.14 H new ATOM 0 HD11 LEU A 14 10.594 -14.786 4.020 1.00 35.14 H new ATOM 0 HD12 LEU A 14 11.080 -15.976 2.788 1.00 35.14 H new ATOM 0 HD13 LEU A 14 10.688 -14.307 2.308 1.00 35.14 H new ATOM 0 HD21 LEU A 14 8.249 -14.032 4.171 1.00 11.41 H new ATOM 0 HD22 LEU A 14 8.252 -13.525 2.465 1.00 11.41 H new ATOM 0 HD23 LEU A 14 7.024 -14.672 3.050 1.00 11.41 H new ATOM 261 N THR A 15 5.766 -15.312 1.385 1.00 24.15 N ATOM 262 CA THR A 15 4.589 -14.704 1.992 1.00 73.13 C ATOM 263 C THR A 15 3.324 -15.070 1.223 1.00 10.04 C ATOM 264 O THR A 15 2.319 -14.361 1.288 1.00 44.44 O ATOM 265 CB THR A 15 4.715 -13.170 2.049 1.00 21.02 C ATOM 266 OG1 THR A 15 3.573 -12.609 2.706 1.00 4.34 O ATOM 267 CG2 THR A 15 4.840 -12.585 0.651 1.00 43.53 C ATOM 0 H THR A 15 6.105 -14.833 0.550 1.00 24.15 H new ATOM 0 HA THR A 15 4.520 -15.093 3.008 1.00 73.13 H new ATOM 0 HB THR A 15 5.615 -12.922 2.611 1.00 21.02 H new ATOM 0 HG1 THR A 15 2.760 -12.859 2.219 1.00 4.34 H new ATOM 0 HG21 THR A 15 4.928 -11.501 0.717 1.00 43.53 H new ATOM 0 HG22 THR A 15 5.726 -12.992 0.164 1.00 43.53 H new ATOM 0 HG23 THR A 15 3.956 -12.843 0.068 1.00 43.53 H new ATOM 275 N HIS A 16 3.379 -16.182 0.497 1.00 0.01 N ATOM 276 CA HIS A 16 2.236 -16.643 -0.283 1.00 41.11 C ATOM 277 C HIS A 16 0.987 -16.737 0.587 1.00 34.34 C ATOM 278 O HIS A 16 -0.136 -16.712 0.083 1.00 32.51 O ATOM 279 CB HIS A 16 2.537 -18.003 -0.913 1.00 70.20 C ATOM 280 CG HIS A 16 1.704 -18.301 -2.122 1.00 1.14 C ATOM 281 ND1 HIS A 16 1.233 -17.322 -2.971 1.00 23.00 N ATOM 282 CD2 HIS A 16 1.260 -19.477 -2.623 1.00 35.24 C ATOM 283 CE1 HIS A 16 0.534 -17.883 -3.941 1.00 73.00 C ATOM 284 NE2 HIS A 16 0.535 -19.190 -3.753 1.00 73.40 N ATOM 0 H HIS A 16 4.203 -16.780 0.433 1.00 0.01 H new ATOM 0 HA HIS A 16 2.051 -15.917 -1.075 1.00 41.11 H new ATOM 0 HB2 HIS A 16 3.591 -18.041 -1.190 1.00 70.20 H new ATOM 0 HB3 HIS A 16 2.375 -18.783 -0.169 1.00 70.20 H new ATOM 0 HD2 HIS A 16 1.442 -20.458 -2.211 1.00 35.24 H new ATOM 0 HE1 HIS A 16 0.045 -17.361 -4.750 1.00 73.00 H new ATOM 0 HE2 HIS A 16 0.072 -19.875 -4.350 1.00 73.40 H new ATOM 292 N ARG A 17 1.190 -16.846 1.896 1.00 20.52 N ATOM 293 CA ARG A 17 0.080 -16.947 2.836 1.00 0.31 C ATOM 294 C ARG A 17 -0.684 -15.628 2.918 1.00 24.23 C ATOM 295 O ARG A 17 -1.868 -15.604 3.255 1.00 32.30 O ATOM 296 CB ARG A 17 0.592 -17.339 4.223 1.00 23.02 C ATOM 297 CG ARG A 17 1.579 -16.344 4.812 1.00 12.20 C ATOM 298 CD ARG A 17 0.907 -15.424 5.820 1.00 45.13 C ATOM 299 NE ARG A 17 1.863 -14.524 6.461 1.00 53.05 N ATOM 300 CZ ARG A 17 2.649 -14.884 7.469 1.00 63.15 C ATOM 301 NH1 ARG A 17 2.595 -16.119 7.948 1.00 71.13 N ATOM 302 NH2 ARG A 17 3.493 -14.008 7.999 1.00 41.01 N ATOM 0 H ARG A 17 2.113 -16.867 2.330 1.00 20.52 H new ATOM 0 HA ARG A 17 -0.599 -17.719 2.476 1.00 0.31 H new ATOM 0 HB2 ARG A 17 -0.257 -17.439 4.899 1.00 23.02 H new ATOM 0 HB3 ARG A 17 1.068 -18.318 4.162 1.00 23.02 H new ATOM 0 HG2 ARG A 17 2.395 -16.882 5.295 1.00 12.20 H new ATOM 0 HG3 ARG A 17 2.019 -15.749 4.012 1.00 12.20 H new ATOM 0 HD2 ARG A 17 0.137 -14.838 5.319 1.00 45.13 H new ATOM 0 HD3 ARG A 17 0.407 -16.023 6.581 1.00 45.13 H new ATOM 0 HE ARG A 17 1.930 -13.567 6.115 1.00 53.05 H new ATOM 0 HH11 ARG A 17 1.949 -16.796 7.542 1.00 71.13 H new ATOM 0 HH12 ARG A 17 3.200 -16.393 8.722 1.00 71.13 H new ATOM 0 HH21 ARG A 17 3.538 -13.057 7.632 1.00 41.01 H new ATOM 0 HH22 ARG A 17 4.096 -14.285 8.773 1.00 41.01 H new ATOM 316 N LEU A 18 0.002 -14.533 2.609 1.00 22.32 N ATOM 317 CA LEU A 18 -0.611 -13.210 2.648 1.00 22.13 C ATOM 318 C LEU A 18 -0.791 -12.652 1.240 1.00 1.54 C ATOM 319 O LEU A 18 -1.814 -12.042 0.929 1.00 35.30 O ATOM 320 CB LEU A 18 0.244 -12.255 3.483 1.00 41.22 C ATOM 321 CG LEU A 18 0.124 -10.770 3.136 1.00 23.24 C ATOM 322 CD1 LEU A 18 -1.301 -10.286 3.350 1.00 53.32 C ATOM 323 CD2 LEU A 18 1.099 -9.948 3.967 1.00 31.44 C ATOM 0 H LEU A 18 0.983 -14.535 2.329 1.00 22.32 H new ATOM 0 HA LEU A 18 -1.594 -13.305 3.109 1.00 22.13 H new ATOM 0 HB2 LEU A 18 -0.021 -12.385 4.532 1.00 41.22 H new ATOM 0 HB3 LEU A 18 1.288 -12.549 3.379 1.00 41.22 H new ATOM 0 HG LEU A 18 0.376 -10.641 2.083 1.00 23.24 H new ATOM 0 HD11 LEU A 18 -1.367 -9.228 3.098 1.00 53.32 H new ATOM 0 HD12 LEU A 18 -1.978 -10.854 2.712 1.00 53.32 H new ATOM 0 HD13 LEU A 18 -1.581 -10.429 4.394 1.00 53.32 H new ATOM 0 HD21 LEU A 18 1.000 -8.894 3.707 1.00 31.44 H new ATOM 0 HD22 LEU A 18 0.878 -10.083 5.026 1.00 31.44 H new ATOM 0 HD23 LEU A 18 2.118 -10.278 3.764 1.00 31.44 H new ATOM 335 N PHE A 19 0.210 -12.865 0.392 1.00 33.03 N ATOM 336 CA PHE A 19 0.162 -12.384 -0.984 1.00 34.05 C ATOM 337 C PHE A 19 -0.339 -13.476 -1.924 1.00 74.02 C ATOM 338 O PHE A 19 0.039 -13.523 -3.095 1.00 30.42 O ATOM 339 CB PHE A 19 1.546 -11.908 -1.428 1.00 51.44 C ATOM 340 CG PHE A 19 1.571 -10.474 -1.875 1.00 44.21 C ATOM 341 CD1 PHE A 19 0.638 -10.001 -2.783 1.00 43.44 C ATOM 342 CD2 PHE A 19 2.529 -9.599 -1.387 1.00 30.31 C ATOM 343 CE1 PHE A 19 0.659 -8.682 -3.196 1.00 52.43 C ATOM 344 CE2 PHE A 19 2.554 -8.279 -1.796 1.00 21.32 C ATOM 345 CZ PHE A 19 1.619 -7.820 -2.702 1.00 73.25 C ATOM 0 H PHE A 19 1.064 -13.367 0.633 1.00 33.03 H new ATOM 0 HA PHE A 19 -0.534 -11.546 -1.026 1.00 34.05 H new ATOM 0 HB2 PHE A 19 2.247 -12.036 -0.603 1.00 51.44 H new ATOM 0 HB3 PHE A 19 1.895 -12.541 -2.244 1.00 51.44 H new ATOM 0 HD1 PHE A 19 -0.115 -10.670 -3.173 1.00 43.44 H new ATOM 0 HD2 PHE A 19 3.264 -9.953 -0.679 1.00 30.31 H new ATOM 0 HE1 PHE A 19 -0.074 -8.326 -3.904 1.00 52.43 H new ATOM 0 HE2 PHE A 19 3.305 -7.607 -1.407 1.00 21.32 H new ATOM 0 HZ PHE A 19 1.638 -6.789 -3.024 1.00 73.25 H new ATOM 355 N ARG A 20 -1.192 -14.352 -1.403 1.00 73.02 N ATOM 356 CA ARG A 20 -1.744 -15.445 -2.195 1.00 11.21 C ATOM 357 C ARG A 20 -2.347 -14.923 -3.496 1.00 64.11 C ATOM 358 O ARG A 20 -2.354 -15.619 -4.511 1.00 65.35 O ATOM 359 CB ARG A 20 -2.808 -16.197 -1.393 1.00 60.13 C ATOM 360 CG ARG A 20 -3.638 -17.155 -2.232 1.00 21.42 C ATOM 361 CD ARG A 20 -4.918 -16.499 -2.725 1.00 31.13 C ATOM 362 NE ARG A 20 -6.108 -17.220 -2.282 1.00 34.21 N ATOM 363 CZ ARG A 20 -6.541 -18.341 -2.848 1.00 32.43 C ATOM 364 NH1 ARG A 20 -5.885 -18.867 -3.873 1.00 24.15 N ATOM 365 NH2 ARG A 20 -7.633 -18.939 -2.388 1.00 21.41 N ATOM 0 H ARG A 20 -1.516 -14.326 -0.436 1.00 73.02 H new ATOM 0 HA ARG A 20 -0.932 -16.129 -2.440 1.00 11.21 H new ATOM 0 HB2 ARG A 20 -2.321 -16.756 -0.594 1.00 60.13 H new ATOM 0 HB3 ARG A 20 -3.472 -15.474 -0.918 1.00 60.13 H new ATOM 0 HG2 ARG A 20 -3.051 -17.496 -3.085 1.00 21.42 H new ATOM 0 HG3 ARG A 20 -3.884 -18.038 -1.642 1.00 21.42 H new ATOM 0 HD2 ARG A 20 -4.961 -15.472 -2.364 1.00 31.13 H new ATOM 0 HD3 ARG A 20 -4.906 -16.454 -3.814 1.00 31.13 H new ATOM 0 HE ARG A 20 -6.636 -16.842 -1.495 1.00 34.21 H new ATOM 0 HH11 ARG A 20 -5.045 -18.411 -4.229 1.00 24.15 H new ATOM 0 HH12 ARG A 20 -6.220 -19.728 -4.305 1.00 24.15 H new ATOM 0 HH21 ARG A 20 -8.140 -18.538 -1.599 1.00 21.41 H new ATOM 0 HH22 ARG A 20 -7.965 -19.800 -2.823 1.00 21.41 H new ATOM 379 N ARG A 21 -2.852 -13.695 -3.457 1.00 42.55 N ATOM 380 CA ARG A 21 -3.458 -13.080 -4.633 1.00 31.45 C ATOM 381 C ARG A 21 -2.411 -12.821 -5.712 1.00 10.13 C ATOM 382 O ARG A 21 -2.294 -13.582 -6.672 1.00 62.03 O ATOM 383 CB ARG A 21 -4.148 -11.770 -4.251 1.00 10.54 C ATOM 384 CG ARG A 21 -5.224 -11.934 -3.190 1.00 31.12 C ATOM 385 CD ARG A 21 -6.439 -12.666 -3.738 1.00 12.11 C ATOM 386 NE ARG A 21 -7.622 -12.464 -2.905 1.00 4.31 N ATOM 387 CZ ARG A 21 -8.371 -11.367 -2.946 1.00 24.42 C ATOM 388 NH1 ARG A 21 -8.062 -10.380 -3.775 1.00 3.01 N ATOM 389 NH2 ARG A 21 -9.432 -11.257 -2.156 1.00 64.45 N ATOM 0 H ARG A 21 -2.854 -13.106 -2.624 1.00 42.55 H new ATOM 0 HA ARG A 21 -4.201 -13.771 -5.031 1.00 31.45 H new ATOM 0 HB2 ARG A 21 -3.398 -11.066 -3.890 1.00 10.54 H new ATOM 0 HB3 ARG A 21 -4.594 -11.331 -5.143 1.00 10.54 H new ATOM 0 HG2 ARG A 21 -4.819 -12.484 -2.341 1.00 31.12 H new ATOM 0 HG3 ARG A 21 -5.525 -10.954 -2.820 1.00 31.12 H new ATOM 0 HD2 ARG A 21 -6.645 -12.319 -4.750 1.00 12.11 H new ATOM 0 HD3 ARG A 21 -6.220 -13.732 -3.805 1.00 12.11 H new ATOM 0 HE ARG A 21 -7.888 -13.205 -2.257 1.00 4.31 H new ATOM 0 HH11 ARG A 21 -7.248 -10.461 -4.384 1.00 3.01 H new ATOM 0 HH12 ARG A 21 -8.639 -9.539 -3.804 1.00 3.01 H new ATOM 0 HH21 ARG A 21 -9.673 -12.015 -1.517 1.00 64.45 H new ATOM 0 HH22 ARG A 21 -10.006 -10.415 -2.188 1.00 64.45 H new TER 403 ARG A 21