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+ -105:sc= 0.0787 (180deg=-0.11) USER MOD Single : A 3 SER OG : rot 180:sc= 0.075 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.424 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -1.57 X(o=-1.6,f=-1.1) USER MOD Single : A 9 ASN : amide:sc= -0.34 K(o=-0.34,f=-1.1) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -56:sc= 1.07 USER MOD Single : A 16 HIS : no HD1:sc= -0.983 X(o=-0.98,f=-0.9) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.302 1.343 -0.572 1.00 10.25 N ATOM 2 CA ARG A 1 2.089 0.175 -1.418 1.00 13.15 C ATOM 3 C ARG A 1 3.305 -0.746 -1.390 1.00 10.24 C ATOM 4 O ARG A 1 4.399 -0.333 -1.006 1.00 24.22 O ATOM 5 CB ARG A 1 1.796 0.607 -2.856 1.00 13.15 C ATOM 6 CG ARG A 1 2.981 1.257 -3.550 1.00 25.40 C ATOM 7 CD ARG A 1 3.528 0.374 -4.661 1.00 51.25 C ATOM 8 NE ARG A 1 2.643 0.345 -5.823 1.00 14.44 N ATOM 9 CZ ARG A 1 2.799 -0.488 -6.845 1.00 52.34 C ATOM 10 NH1 ARG A 1 3.801 -1.356 -6.850 1.00 73.12 N ATOM 11 NH2 ARG A 1 1.952 -0.453 -7.866 1.00 35.50 N ATOM 0 H1 ARG A 1 1.752 1.241 0.305 1.00 10.25 H new ATOM 0 H2 ARG A 1 3.313 1.424 -0.340 1.00 10.25 H new ATOM 0 H3 ARG A 1 1.993 2.198 -1.077 1.00 10.25 H new ATOM 0 HA ARG A 1 1.231 -0.373 -1.028 1.00 13.15 H new ATOM 0 HB2 ARG A 1 1.482 -0.264 -3.431 1.00 13.15 H new ATOM 0 HB3 ARG A 1 0.959 1.306 -2.853 1.00 13.15 H new ATOM 0 HG2 ARG A 1 2.679 2.219 -3.964 1.00 25.40 H new ATOM 0 HG3 ARG A 1 3.767 1.456 -2.821 1.00 25.40 H new ATOM 0 HD2 ARG A 1 4.510 0.738 -4.963 1.00 51.25 H new ATOM 0 HD3 ARG A 1 3.665 -0.640 -4.284 1.00 51.25 H new ATOM 0 HE ARG A 1 1.862 1.001 -5.851 1.00 14.44 H new ATOM 0 HH11 ARG A 1 4.454 -1.385 -6.067 1.00 73.12 H new ATOM 0 HH12 ARG A 1 3.918 -1.995 -7.636 1.00 73.12 H new ATOM 0 HH21 ARG A 1 1.180 0.214 -7.866 1.00 35.50 H new ATOM 0 HH22 ARG A 1 2.073 -1.093 -8.651 1.00 35.50 H new ATOM 25 N TRP A 2 3.105 -1.994 -1.798 1.00 11.42 N ATOM 26 CA TRP A 2 4.185 -2.973 -1.819 1.00 24.21 C ATOM 27 C TRP A 2 5.034 -2.820 -3.076 1.00 25.11 C ATOM 28 O TRP A 2 4.640 -3.252 -4.159 1.00 20.11 O ATOM 29 CB TRP A 2 3.617 -4.391 -1.742 1.00 23.22 C ATOM 30 CG TRP A 2 4.299 -5.250 -0.720 1.00 1.54 C ATOM 31 CD1 TRP A 2 5.644 -5.423 -0.561 1.00 64.32 C ATOM 32 CD2 TRP A 2 3.668 -6.052 0.284 1.00 71.10 C ATOM 33 NE1 TRP A 2 5.888 -6.286 0.481 1.00 55.34 N ATOM 34 CE2 TRP A 2 4.692 -6.685 1.016 1.00 13.21 C ATOM 35 CE3 TRP A 2 2.338 -6.296 0.637 1.00 60.31 C ATOM 36 CZ2 TRP A 2 4.425 -7.545 2.078 1.00 75.45 C ATOM 37 CZ3 TRP A 2 2.075 -7.151 1.690 1.00 14.03 C ATOM 38 CH2 TRP A 2 3.113 -7.767 2.401 1.00 5.52 C ATOM 0 H TRP A 2 2.205 -2.352 -2.119 1.00 11.42 H new ATOM 0 HA TRP A 2 4.820 -2.796 -0.951 1.00 24.21 H new ATOM 0 HB2 TRP A 2 2.554 -4.336 -1.509 1.00 23.22 H new ATOM 0 HB3 TRP A 2 3.705 -4.864 -2.720 1.00 23.22 H new ATOM 0 HD1 TRP A 2 6.405 -4.951 -1.165 1.00 64.32 H new ATOM 0 HE1 TRP A 2 6.810 -6.581 0.803 1.00 55.34 H new ATOM 0 HE3 TRP A 2 1.530 -5.825 0.097 1.00 60.31 H new ATOM 0 HZ2 TRP A 2 5.224 -8.020 2.627 1.00 75.45 H new ATOM 0 HZ3 TRP A 2 1.051 -7.348 1.970 1.00 14.03 H new ATOM 0 HH2 TRP A 2 2.874 -8.430 3.220 1.00 5.52 H new ATOM 49 N SER A 3 6.202 -2.203 -2.925 1.00 10.12 N ATOM 50 CA SER A 3 7.105 -1.990 -4.050 1.00 3.05 C ATOM 51 C SER A 3 8.137 -3.110 -4.137 1.00 61.43 C ATOM 52 O SER A 3 9.237 -3.000 -3.595 1.00 11.25 O ATOM 53 CB SER A 3 7.812 -0.640 -3.915 1.00 0.22 C ATOM 54 OG SER A 3 7.706 -0.138 -2.594 1.00 24.44 O ATOM 0 H SER A 3 6.545 -1.842 -2.035 1.00 10.12 H new ATOM 0 HA SER A 3 6.513 -1.992 -4.965 1.00 3.05 H new ATOM 0 HB2 SER A 3 8.863 -0.748 -4.183 1.00 0.22 H new ATOM 0 HB3 SER A 3 7.377 0.074 -4.614 1.00 0.22 H new ATOM 0 HG SER A 3 8.167 0.725 -2.534 1.00 24.44 H new ATOM 60 N ILE A 4 7.774 -4.188 -4.824 1.00 72.12 N ATOM 61 CA ILE A 4 8.667 -5.328 -4.984 1.00 65.43 C ATOM 62 C ILE A 4 8.958 -5.597 -6.457 1.00 40.41 C ATOM 63 O ILE A 4 8.189 -6.273 -7.141 1.00 14.23 O ATOM 64 CB ILE A 4 8.076 -6.601 -4.349 1.00 51.25 C ATOM 65 CG1 ILE A 4 6.632 -6.804 -4.812 1.00 53.13 C ATOM 66 CG2 ILE A 4 8.145 -6.517 -2.832 1.00 13.30 C ATOM 67 CD1 ILE A 4 5.610 -6.148 -3.910 1.00 2.11 C ATOM 0 H ILE A 4 6.867 -4.295 -5.279 1.00 72.12 H new ATOM 0 HA ILE A 4 9.596 -5.074 -4.473 1.00 65.43 H new ATOM 0 HB ILE A 4 8.666 -7.459 -4.673 1.00 51.25 H new ATOM 0 HG12 ILE A 4 6.523 -6.406 -5.821 1.00 53.13 H new ATOM 0 HG13 ILE A 4 6.423 -7.872 -4.867 1.00 53.13 H new ATOM 0 HG21 ILE A 4 7.724 -7.424 -2.398 1.00 13.30 H new ATOM 0 HG22 ILE A 4 9.184 -6.414 -2.520 1.00 13.30 H new ATOM 0 HG23 ILE A 4 7.576 -5.653 -2.489 1.00 13.30 H new ATOM 0 HD11 ILE A 4 4.609 -6.333 -4.299 1.00 2.11 H new ATOM 0 HD12 ILE A 4 5.691 -6.563 -2.906 1.00 2.11 H new ATOM 0 HD13 ILE A 4 5.792 -5.074 -3.874 1.00 2.11 H new ATOM 79 N THR A 5 10.076 -5.063 -6.941 1.00 34.10 N ATOM 80 CA THR A 5 10.469 -5.245 -8.332 1.00 42.14 C ATOM 81 C THR A 5 10.710 -6.717 -8.648 1.00 0.31 C ATOM 82 O THR A 5 9.840 -7.396 -9.194 1.00 63.23 O ATOM 83 CB THR A 5 11.743 -4.445 -8.665 1.00 30.20 C ATOM 84 OG1 THR A 5 12.788 -4.784 -7.747 1.00 21.52 O ATOM 85 CG2 THR A 5 11.474 -2.949 -8.605 1.00 31.24 C ATOM 0 H THR A 5 10.725 -4.501 -6.389 1.00 34.10 H new ATOM 0 HA THR A 5 9.646 -4.875 -8.944 1.00 42.14 H new ATOM 0 HB THR A 5 12.052 -4.702 -9.678 1.00 30.20 H new ATOM 0 HG1 THR A 5 13.595 -4.273 -7.966 1.00 21.52 H new ATOM 0 HG21 THR A 5 12.388 -2.405 -8.844 1.00 31.24 H new ATOM 0 HG22 THR A 5 10.699 -2.690 -9.326 1.00 31.24 H new ATOM 0 HG23 THR A 5 11.142 -2.679 -7.602 1.00 31.24 H new ATOM 93 N THR A 6 11.896 -7.205 -8.300 1.00 24.52 N ATOM 94 CA THR A 6 12.252 -8.597 -8.546 1.00 71.24 C ATOM 95 C THR A 6 12.045 -9.447 -7.298 1.00 2.12 C ATOM 96 O THR A 6 11.669 -10.616 -7.387 1.00 14.13 O ATOM 97 CB THR A 6 13.716 -8.730 -9.007 1.00 54.14 C ATOM 98 OG1 THR A 6 13.790 -8.642 -10.435 1.00 34.12 O ATOM 99 CG2 THR A 6 14.311 -10.051 -8.544 1.00 42.21 C ATOM 0 H THR A 6 12.627 -6.657 -7.847 1.00 24.52 H new ATOM 0 HA THR A 6 11.595 -8.955 -9.339 1.00 71.24 H new ATOM 0 HB THR A 6 14.289 -7.916 -8.563 1.00 54.14 H new ATOM 0 HG1 THR A 6 14.724 -8.726 -10.720 1.00 34.12 H new ATOM 0 HG21 THR A 6 15.345 -10.122 -8.881 1.00 42.21 H new ATOM 0 HG22 THR A 6 14.280 -10.102 -7.456 1.00 42.21 H new ATOM 0 HG23 THR A 6 13.735 -10.876 -8.963 1.00 42.21 H new ATOM 107 N ILE A 7 12.293 -8.853 -6.136 1.00 1.54 N ATOM 108 CA ILE A 7 12.132 -9.555 -4.869 1.00 21.51 C ATOM 109 C ILE A 7 10.755 -10.203 -4.771 1.00 11.23 C ATOM 110 O ILE A 7 10.555 -11.151 -4.011 1.00 65.41 O ATOM 111 CB ILE A 7 12.328 -8.608 -3.670 1.00 64.35 C ATOM 112 CG1 ILE A 7 12.842 -9.386 -2.457 1.00 1.31 C ATOM 113 CG2 ILE A 7 11.025 -7.898 -3.338 1.00 51.41 C ATOM 114 CD1 ILE A 7 13.469 -8.507 -1.398 1.00 2.25 C ATOM 0 H ILE A 7 12.606 -7.887 -6.046 1.00 1.54 H new ATOM 0 HA ILE A 7 12.899 -10.329 -4.838 1.00 21.51 H new ATOM 0 HB ILE A 7 13.071 -7.856 -3.937 1.00 64.35 H new ATOM 0 HG12 ILE A 7 12.015 -9.941 -2.014 1.00 1.31 H new ATOM 0 HG13 ILE A 7 13.576 -10.120 -2.790 1.00 1.31 H new ATOM 0 HG21 ILE A 7 11.179 -7.232 -2.489 1.00 51.41 H new ATOM 0 HG22 ILE A 7 10.698 -7.317 -4.200 1.00 51.41 H new ATOM 0 HG23 ILE A 7 10.263 -8.635 -3.087 1.00 51.41 H new ATOM 0 HD11 ILE A 7 13.811 -9.125 -0.568 1.00 2.25 H new ATOM 0 HD12 ILE A 7 14.317 -7.971 -1.825 1.00 2.25 H new ATOM 0 HD13 ILE A 7 12.732 -7.790 -1.037 1.00 2.25 H new ATOM 126 N HIS A 8 9.807 -9.685 -5.546 1.00 11.15 N ATOM 127 CA HIS A 8 8.448 -10.214 -5.548 1.00 33.11 C ATOM 128 C HIS A 8 8.457 -11.735 -5.668 1.00 21.15 C ATOM 129 O HIS A 8 7.532 -12.408 -5.216 1.00 74.33 O ATOM 130 CB HIS A 8 7.643 -9.606 -6.697 1.00 10.43 C ATOM 131 CG HIS A 8 6.161 -9.749 -6.532 1.00 3.22 C ATOM 132 ND1 HIS A 8 5.250 -9.190 -7.402 1.00 54.33 N ATOM 133 CD2 HIS A 8 5.434 -10.394 -5.591 1.00 35.34 C ATOM 134 CE1 HIS A 8 4.025 -9.483 -7.003 1.00 22.54 C ATOM 135 NE2 HIS A 8 4.109 -10.214 -5.905 1.00 61.15 N ATOM 0 H HIS A 8 9.955 -8.900 -6.180 1.00 11.15 H new ATOM 0 HA HIS A 8 7.979 -9.944 -4.602 1.00 33.11 H new ATOM 0 HB2 HIS A 8 7.890 -8.548 -6.783 1.00 10.43 H new ATOM 0 HB3 HIS A 8 7.944 -10.080 -7.631 1.00 10.43 H new ATOM 0 HD2 HIS A 8 5.823 -10.948 -4.749 1.00 35.34 H new ATOM 0 HE1 HIS A 8 3.111 -9.177 -7.491 1.00 22.54 H new ATOM 0 HE2 HIS A 8 3.319 -10.584 -5.377 1.00 61.15 H new ATOM 143 N ASN A 9 9.509 -12.269 -6.279 1.00 63.32 N ATOM 144 CA ASN A 9 9.638 -13.711 -6.459 1.00 42.23 C ATOM 145 C ASN A 9 9.864 -14.408 -5.121 1.00 74.22 C ATOM 146 O ASN A 9 9.238 -15.427 -4.827 1.00 31.55 O ATOM 147 CB ASN A 9 10.793 -14.025 -7.412 1.00 62.51 C ATOM 148 CG ASN A 9 10.323 -14.691 -8.691 1.00 53.42 C ATOM 149 OD1 ASN A 9 9.714 -14.051 -9.549 1.00 42.11 O ATOM 150 ND2 ASN A 9 10.603 -15.982 -8.824 1.00 43.32 N ATOM 0 H ASN A 9 10.285 -11.726 -6.658 1.00 63.32 H new ATOM 0 HA ASN A 9 8.709 -14.083 -6.890 1.00 42.23 H new ATOM 0 HB2 ASN A 9 11.318 -13.102 -7.658 1.00 62.51 H new ATOM 0 HB3 ASN A 9 11.509 -14.675 -6.909 1.00 62.51 H new ATOM 0 HD21 ASN A 9 10.311 -16.483 -9.663 1.00 43.32 H new ATOM 0 HD22 ASN A 9 11.110 -16.472 -8.087 1.00 43.32 H new ATOM 157 N LEU A 10 10.761 -13.852 -4.314 1.00 74.14 N ATOM 158 CA LEU A 10 11.069 -14.420 -3.006 1.00 51.43 C ATOM 159 C LEU A 10 9.908 -14.218 -2.038 1.00 11.22 C ATOM 160 O LEU A 10 9.882 -14.800 -0.953 1.00 71.34 O ATOM 161 CB LEU A 10 12.338 -13.783 -2.438 1.00 44.55 C ATOM 162 CG LEU A 10 12.632 -14.068 -0.965 1.00 73.53 C ATOM 163 CD1 LEU A 10 12.677 -15.567 -0.711 1.00 61.22 C ATOM 164 CD2 LEU A 10 13.940 -13.415 -0.545 1.00 40.43 C ATOM 0 H LEU A 10 11.288 -13.009 -4.542 1.00 74.14 H new ATOM 0 HA LEU A 10 11.232 -15.491 -3.131 1.00 51.43 H new ATOM 0 HB2 LEU A 10 13.188 -14.124 -3.030 1.00 44.55 H new ATOM 0 HB3 LEU A 10 12.269 -12.703 -2.572 1.00 44.55 H new ATOM 0 HG LEU A 10 11.828 -13.642 -0.365 1.00 73.53 H new ATOM 0 HD11 LEU A 10 12.887 -15.751 0.342 1.00 61.22 H new ATOM 0 HD12 LEU A 10 11.716 -16.009 -0.972 1.00 61.22 H new ATOM 0 HD13 LEU A 10 13.460 -16.016 -1.321 1.00 61.22 H new ATOM 0 HD21 LEU A 10 14.132 -13.629 0.506 1.00 40.43 H new ATOM 0 HD22 LEU A 10 14.755 -13.811 -1.151 1.00 40.43 H new ATOM 0 HD23 LEU A 10 13.871 -12.337 -0.689 1.00 40.43 H new ATOM 176 N PHE A 11 8.948 -13.390 -2.437 1.00 71.33 N ATOM 177 CA PHE A 11 7.783 -13.112 -1.605 1.00 71.43 C ATOM 178 C PHE A 11 6.571 -13.908 -2.083 1.00 5.13 C ATOM 179 O PHE A 11 5.832 -14.475 -1.278 1.00 53.14 O ATOM 180 CB PHE A 11 7.463 -11.616 -1.622 1.00 24.24 C ATOM 181 CG PHE A 11 8.268 -10.821 -0.634 1.00 13.44 C ATOM 182 CD1 PHE A 11 7.837 -10.678 0.676 1.00 63.44 C ATOM 183 CD2 PHE A 11 9.454 -10.214 -1.014 1.00 61.55 C ATOM 184 CE1 PHE A 11 8.575 -9.947 1.587 1.00 23.34 C ATOM 185 CE2 PHE A 11 10.196 -9.483 -0.107 1.00 44.41 C ATOM 186 CZ PHE A 11 9.756 -9.348 1.195 1.00 11.21 C ATOM 0 H PHE A 11 8.954 -12.900 -3.331 1.00 71.33 H new ATOM 0 HA PHE A 11 8.016 -13.415 -0.584 1.00 71.43 H new ATOM 0 HB2 PHE A 11 7.643 -11.225 -2.624 1.00 24.24 H new ATOM 0 HB3 PHE A 11 6.403 -11.477 -1.411 1.00 24.24 H new ATOM 0 HD1 PHE A 11 6.914 -11.143 0.988 1.00 63.44 H new ATOM 0 HD2 PHE A 11 9.802 -10.314 -2.031 1.00 61.55 H new ATOM 0 HE1 PHE A 11 8.229 -9.844 2.605 1.00 23.34 H new ATOM 0 HE2 PHE A 11 11.120 -9.017 -0.416 1.00 44.41 H new ATOM 0 HZ PHE A 11 10.334 -8.775 1.905 1.00 11.21 H new ATOM 196 N ARG A 12 6.375 -13.944 -3.397 1.00 23.34 N ATOM 197 CA ARG A 12 5.253 -14.668 -3.982 1.00 22.11 C ATOM 198 C ARG A 12 5.120 -16.056 -3.363 1.00 73.51 C ATOM 199 O ARG A 12 4.030 -16.628 -3.323 1.00 21.22 O ATOM 200 CB ARG A 12 5.430 -14.788 -5.497 1.00 25.14 C ATOM 201 CG ARG A 12 6.272 -15.982 -5.919 1.00 14.42 C ATOM 202 CD ARG A 12 6.833 -15.800 -7.320 1.00 54.14 C ATOM 203 NE ARG A 12 6.006 -16.456 -8.330 1.00 41.01 N ATOM 204 CZ ARG A 12 6.360 -16.576 -9.605 1.00 20.12 C ATOM 205 NH1 ARG A 12 7.519 -16.087 -10.023 1.00 63.42 N ATOM 206 NH2 ARG A 12 5.554 -17.187 -10.464 1.00 13.42 N ATOM 0 H ARG A 12 6.978 -13.480 -4.076 1.00 23.34 H new ATOM 0 HA ARG A 12 4.342 -14.107 -3.773 1.00 22.11 H new ATOM 0 HB2 ARG A 12 4.448 -14.863 -5.964 1.00 25.14 H new ATOM 0 HB3 ARG A 12 5.893 -13.876 -5.874 1.00 25.14 H new ATOM 0 HG2 ARG A 12 7.091 -16.119 -5.213 1.00 14.42 H new ATOM 0 HG3 ARG A 12 5.666 -16.887 -5.883 1.00 14.42 H new ATOM 0 HD2 ARG A 12 6.906 -14.736 -7.546 1.00 54.14 H new ATOM 0 HD3 ARG A 12 7.844 -16.204 -7.361 1.00 54.14 H new ATOM 0 HE ARG A 12 5.108 -16.843 -8.041 1.00 41.01 H new ATOM 0 HH11 ARG A 12 8.141 -15.617 -9.365 1.00 63.42 H new ATOM 0 HH12 ARG A 12 7.789 -16.180 -11.002 1.00 63.42 H new ATOM 0 HH21 ARG A 12 4.662 -17.565 -10.146 1.00 13.42 H new ATOM 0 HH22 ARG A 12 5.827 -17.279 -11.443 1.00 13.42 H new ATOM 220 N LYS A 13 6.236 -16.594 -2.882 1.00 54.10 N ATOM 221 CA LYS A 13 6.245 -17.915 -2.264 1.00 52.43 C ATOM 222 C LYS A 13 6.332 -17.804 -0.745 1.00 64.35 C ATOM 223 O LYS A 13 5.666 -18.543 -0.020 1.00 32.43 O ATOM 224 CB LYS A 13 7.419 -18.740 -2.795 1.00 21.22 C ATOM 225 CG LYS A 13 7.385 -20.195 -2.360 1.00 63.21 C ATOM 226 CD LYS A 13 6.050 -20.844 -2.686 1.00 44.31 C ATOM 227 CE LYS A 13 6.057 -22.329 -2.358 1.00 44.12 C ATOM 228 NZ LYS A 13 5.979 -22.573 -0.891 1.00 63.53 N ATOM 0 H LYS A 13 7.147 -16.135 -2.908 1.00 54.10 H new ATOM 0 HA LYS A 13 5.312 -18.416 -2.521 1.00 52.43 H new ATOM 0 HB2 LYS A 13 7.421 -18.695 -3.884 1.00 21.22 H new ATOM 0 HB3 LYS A 13 8.352 -18.290 -2.456 1.00 21.22 H new ATOM 0 HG2 LYS A 13 8.187 -20.742 -2.855 1.00 63.21 H new ATOM 0 HG3 LYS A 13 7.570 -20.259 -1.288 1.00 63.21 H new ATOM 0 HD2 LYS A 13 5.257 -20.350 -2.124 1.00 44.31 H new ATOM 0 HD3 LYS A 13 5.825 -20.705 -3.743 1.00 44.31 H new ATOM 0 HE2 LYS A 13 5.215 -22.814 -2.852 1.00 44.12 H new ATOM 0 HE3 LYS A 13 6.965 -22.784 -2.754 1.00 44.12 H new ATOM 0 HZ1 LYS A 13 5.986 -23.597 -0.708 1.00 63.53 H new ATOM 0 HZ2 LYS A 13 6.796 -22.132 -0.422 1.00 63.53 H new ATOM 0 HZ3 LYS A 13 5.101 -22.161 -0.517 1.00 63.53 H new ATOM 242 N LEU A 14 7.157 -16.877 -0.271 1.00 14.02 N ATOM 243 CA LEU A 14 7.330 -16.669 1.163 1.00 50.34 C ATOM 244 C LEU A 14 6.043 -16.150 1.797 1.00 24.20 C ATOM 245 O LEU A 14 5.546 -16.717 2.771 1.00 54.24 O ATOM 246 CB LEU A 14 8.472 -15.684 1.420 1.00 30.35 C ATOM 247 CG LEU A 14 8.501 -15.038 2.806 1.00 52.32 C ATOM 248 CD1 LEU A 14 8.161 -16.060 3.879 1.00 12.12 C ATOM 249 CD2 LEU A 14 9.862 -14.412 3.074 1.00 31.43 C ATOM 0 H LEU A 14 7.716 -16.258 -0.858 1.00 14.02 H new ATOM 0 HA LEU A 14 7.576 -17.628 1.618 1.00 50.34 H new ATOM 0 HB2 LEU A 14 9.417 -16.205 1.264 1.00 30.35 H new ATOM 0 HB3 LEU A 14 8.417 -14.892 0.673 1.00 30.35 H new ATOM 0 HG LEU A 14 7.749 -14.250 2.834 1.00 52.32 H new ATOM 0 HD11 LEU A 14 8.187 -15.582 4.858 1.00 12.12 H new ATOM 0 HD12 LEU A 14 7.164 -16.461 3.697 1.00 12.12 H new ATOM 0 HD13 LEU A 14 8.888 -16.871 3.852 1.00 12.12 H new ATOM 0 HD21 LEU A 14 9.865 -13.957 4.065 1.00 31.43 H new ATOM 0 HD22 LEU A 14 10.632 -15.182 3.026 1.00 31.43 H new ATOM 0 HD23 LEU A 14 10.065 -13.648 2.323 1.00 31.43 H new ATOM 261 N THR A 15 5.507 -15.070 1.238 1.00 43.23 N ATOM 262 CA THR A 15 4.278 -14.475 1.747 1.00 22.24 C ATOM 263 C THR A 15 3.066 -14.955 0.957 1.00 23.10 C ATOM 264 O THR A 15 2.007 -14.328 0.983 1.00 1.45 O ATOM 265 CB THR A 15 4.335 -12.937 1.695 1.00 13.22 C ATOM 266 OG1 THR A 15 3.128 -12.384 2.232 1.00 53.22 O ATOM 267 CG2 THR A 15 4.530 -12.451 0.267 1.00 1.30 C ATOM 0 H THR A 15 5.905 -14.589 0.432 1.00 43.23 H new ATOM 0 HA THR A 15 4.180 -14.792 2.785 1.00 22.24 H new ATOM 0 HB THR A 15 5.184 -12.606 2.294 1.00 13.22 H new ATOM 0 HG1 THR A 15 2.358 -12.749 1.749 1.00 53.22 H new ATOM 0 HG21 THR A 15 4.567 -11.362 0.255 1.00 1.30 H new ATOM 0 HG22 THR A 15 5.464 -12.850 -0.129 1.00 1.30 H new ATOM 0 HG23 THR A 15 3.699 -12.792 -0.350 1.00 1.30 H new ATOM 275 N HIS A 16 3.228 -16.072 0.254 1.00 1.14 N ATOM 276 CA HIS A 16 2.145 -16.637 -0.543 1.00 45.12 C ATOM 277 C HIS A 16 0.870 -16.764 0.284 1.00 21.15 C ATOM 278 O HIS A 16 -0.235 -16.779 -0.258 1.00 43.24 O ATOM 279 CB HIS A 16 2.549 -18.005 -1.093 1.00 62.20 C ATOM 280 CG HIS A 16 2.548 -19.090 -0.060 1.00 44.21 C ATOM 281 ND1 HIS A 16 1.947 -20.315 -0.256 1.00 15.14 N ATOM 282 CD2 HIS A 16 3.082 -19.129 1.183 1.00 3.31 C ATOM 283 CE1 HIS A 16 2.109 -21.060 0.823 1.00 13.12 C ATOM 284 NE2 HIS A 16 2.795 -20.363 1.711 1.00 22.41 N ATOM 0 H HIS A 16 4.098 -16.603 0.220 1.00 1.14 H new ATOM 0 HA HIS A 16 1.950 -15.962 -1.376 1.00 45.12 H new ATOM 0 HB2 HIS A 16 1.867 -18.280 -1.897 1.00 62.20 H new ATOM 0 HB3 HIS A 16 3.545 -17.932 -1.530 1.00 62.20 H new ATOM 0 HD2 HIS A 16 3.632 -18.337 1.669 1.00 3.31 H new ATOM 0 HE1 HIS A 16 1.743 -22.067 0.956 1.00 13.12 H new ATOM 0 HE2 HIS A 16 3.067 -20.689 2.638 1.00 22.41 H new ATOM 292 N ARG A 17 1.031 -16.857 1.600 1.00 3.54 N ATOM 293 CA ARG A 17 -0.107 -16.985 2.502 1.00 0.34 C ATOM 294 C ARG A 17 -0.976 -15.731 2.463 1.00 60.05 C ATOM 295 O ARG A 17 -2.180 -15.789 2.717 1.00 41.33 O ATOM 296 CB ARG A 17 0.374 -17.239 3.932 1.00 62.40 C ATOM 297 CG ARG A 17 0.954 -18.629 4.141 1.00 44.41 C ATOM 298 CD ARG A 17 2.284 -18.572 4.876 1.00 65.11 C ATOM 299 NE ARG A 17 2.114 -18.261 6.293 1.00 61.34 N ATOM 300 CZ ARG A 17 3.102 -17.845 7.078 1.00 74.43 C ATOM 301 NH1 ARG A 17 4.323 -17.691 6.586 1.00 3.14 N ATOM 302 NH2 ARG A 17 2.868 -17.583 8.357 1.00 11.32 N ATOM 0 H ARG A 17 1.939 -16.846 2.065 1.00 3.54 H new ATOM 0 HA ARG A 17 -0.707 -17.833 2.171 1.00 0.34 H new ATOM 0 HB2 ARG A 17 1.129 -16.497 4.190 1.00 62.40 H new ATOM 0 HB3 ARG A 17 -0.461 -17.096 4.618 1.00 62.40 H new ATOM 0 HG2 ARG A 17 0.249 -19.237 4.708 1.00 44.41 H new ATOM 0 HG3 ARG A 17 1.091 -19.116 3.176 1.00 44.41 H new ATOM 0 HD2 ARG A 17 2.796 -19.529 4.774 1.00 65.11 H new ATOM 0 HD3 ARG A 17 2.922 -17.819 4.414 1.00 65.11 H new ATOM 0 HE ARG A 17 1.186 -18.369 6.702 1.00 61.34 H new ATOM 0 HH11 ARG A 17 4.506 -17.892 5.603 1.00 3.14 H new ATOM 0 HH12 ARG A 17 5.080 -17.372 7.191 1.00 3.14 H new ATOM 0 HH21 ARG A 17 1.929 -17.701 8.738 1.00 11.32 H new ATOM 0 HH22 ARG A 17 3.627 -17.264 8.959 1.00 11.32 H new ATOM 316 N LEU A 18 -0.358 -14.599 2.143 1.00 72.33 N ATOM 317 CA LEU A 18 -1.075 -13.331 2.070 1.00 42.31 C ATOM 318 C LEU A 18 -1.173 -12.842 0.628 1.00 24.51 C ATOM 319 O LEU A 18 -2.210 -12.332 0.203 1.00 25.53 O ATOM 320 CB LEU A 18 -0.375 -12.277 2.931 1.00 74.22 C ATOM 321 CG LEU A 18 -0.581 -10.822 2.509 1.00 1.24 C ATOM 322 CD1 LEU A 18 -2.058 -10.460 2.542 1.00 23.01 C ATOM 323 CD2 LEU A 18 0.219 -9.889 3.407 1.00 53.31 C ATOM 0 H LEU A 18 0.637 -14.534 1.930 1.00 72.33 H new ATOM 0 HA LEU A 18 -2.084 -13.490 2.449 1.00 42.31 H new ATOM 0 HB2 LEU A 18 -0.720 -12.389 3.959 1.00 74.22 H new ATOM 0 HB3 LEU A 18 0.695 -12.487 2.929 1.00 74.22 H new ATOM 0 HG LEU A 18 -0.223 -10.706 1.486 1.00 1.24 H new ATOM 0 HD11 LEU A 18 -2.185 -9.421 2.239 1.00 23.01 H new ATOM 0 HD12 LEU A 18 -2.607 -11.107 1.858 1.00 23.01 H new ATOM 0 HD13 LEU A 18 -2.443 -10.592 3.553 1.00 23.01 H new ATOM 0 HD21 LEU A 18 0.061 -8.857 3.093 1.00 53.31 H new ATOM 0 HD22 LEU A 18 -0.109 -10.008 4.440 1.00 53.31 H new ATOM 0 HD23 LEU A 18 1.279 -10.133 3.333 1.00 53.31 H new ATOM 335 N PHE A 19 -0.087 -13.004 -0.121 1.00 23.03 N ATOM 336 CA PHE A 19 -0.050 -12.581 -1.516 1.00 12.12 C ATOM 337 C PHE A 19 -0.407 -13.738 -2.444 1.00 52.25 C ATOM 338 O PHE A 19 0.063 -13.804 -3.581 1.00 14.55 O ATOM 339 CB PHE A 19 1.335 -12.037 -1.870 1.00 4.13 C ATOM 340 CG PHE A 19 1.328 -10.586 -2.260 1.00 62.50 C ATOM 341 CD1 PHE A 19 0.425 -10.112 -3.198 1.00 31.33 C ATOM 342 CD2 PHE A 19 2.224 -9.697 -1.689 1.00 21.20 C ATOM 343 CE1 PHE A 19 0.417 -8.778 -3.559 1.00 72.31 C ATOM 344 CE2 PHE A 19 2.220 -8.362 -2.046 1.00 44.01 C ATOM 345 CZ PHE A 19 1.315 -7.902 -2.982 1.00 13.13 C ATOM 0 H PHE A 19 0.779 -13.425 0.215 1.00 23.03 H new ATOM 0 HA PHE A 19 -0.788 -11.790 -1.650 1.00 12.12 H new ATOM 0 HB2 PHE A 19 1.999 -12.172 -1.016 1.00 4.13 H new ATOM 0 HB3 PHE A 19 1.748 -12.624 -2.691 1.00 4.13 H new ATOM 0 HD1 PHE A 19 -0.280 -10.792 -3.652 1.00 31.33 H new ATOM 0 HD2 PHE A 19 2.934 -10.051 -0.956 1.00 21.20 H new ATOM 0 HE1 PHE A 19 -0.291 -8.421 -4.292 1.00 72.31 H new ATOM 0 HE2 PHE A 19 2.924 -7.679 -1.593 1.00 44.01 H new ATOM 0 HZ PHE A 19 1.310 -6.859 -3.262 1.00 13.13 H new ATOM 355 N ARG A 20 -1.241 -14.648 -1.952 1.00 61.32 N ATOM 356 CA ARG A 20 -1.660 -15.804 -2.736 1.00 41.33 C ATOM 357 C ARG A 20 -2.172 -15.373 -4.108 1.00 23.41 C ATOM 358 O ARG A 20 -2.034 -16.103 -5.090 1.00 24.02 O ATOM 359 CB ARG A 20 -2.749 -16.582 -1.995 1.00 65.12 C ATOM 360 CG ARG A 20 -3.827 -15.697 -1.392 1.00 3.21 C ATOM 361 CD ARG A 20 -3.744 -15.675 0.126 1.00 14.14 C ATOM 362 NE ARG A 20 -4.217 -16.924 0.718 1.00 11.53 N ATOM 363 CZ ARG A 20 -5.501 -17.249 0.819 1.00 21.31 C ATOM 364 NH1 ARG A 20 -6.435 -16.423 0.369 1.00 32.14 N ATOM 365 NH2 ARG A 20 -5.852 -18.404 1.370 1.00 33.03 N ATOM 0 H ARG A 20 -1.640 -14.607 -1.014 1.00 61.32 H new ATOM 0 HA ARG A 20 -0.793 -16.450 -2.877 1.00 41.33 H new ATOM 0 HB2 ARG A 20 -3.213 -17.287 -2.685 1.00 65.12 H new ATOM 0 HB3 ARG A 20 -2.288 -17.170 -1.201 1.00 65.12 H new ATOM 0 HG2 ARG A 20 -3.725 -14.683 -1.778 1.00 3.21 H new ATOM 0 HG3 ARG A 20 -4.809 -16.057 -1.699 1.00 3.21 H new ATOM 0 HD2 ARG A 20 -2.712 -15.497 0.430 1.00 14.14 H new ATOM 0 HD3 ARG A 20 -4.337 -14.845 0.510 1.00 14.14 H new ATOM 0 HE ARG A 20 -3.524 -17.582 1.073 1.00 11.53 H new ATOM 0 HH11 ARG A 20 -6.169 -15.535 -0.056 1.00 32.14 H new ATOM 0 HH12 ARG A 20 -7.420 -16.675 0.448 1.00 32.14 H new ATOM 0 HH21 ARG A 20 -5.136 -19.042 1.716 1.00 33.03 H new ATOM 0 HH22 ARG A 20 -6.838 -18.653 1.447 1.00 33.03 H new ATOM 379 N ARG A 21 -2.763 -14.185 -4.167 1.00 11.32 N ATOM 380 CA ARG A 21 -3.297 -13.658 -5.417 1.00 60.11 C ATOM 381 C ARG A 21 -2.223 -13.636 -6.501 1.00 23.24 C ATOM 382 O ARG A 21 -2.522 -13.461 -7.682 1.00 32.42 O ATOM 383 CB ARG A 21 -3.852 -12.248 -5.206 1.00 31.42 C ATOM 384 CG ARG A 21 -5.239 -12.227 -4.585 1.00 12.22 C ATOM 385 CD ARG A 21 -5.560 -10.867 -3.984 1.00 44.12 C ATOM 386 NE ARG A 21 -6.962 -10.759 -3.591 1.00 22.14 N ATOM 387 CZ ARG A 21 -7.420 -9.840 -2.748 1.00 40.00 C ATOM 388 NH1 ARG A 21 -6.591 -8.954 -2.214 1.00 12.32 N ATOM 389 NH2 ARG A 21 -8.710 -9.806 -2.439 1.00 1.13 N ATOM 0 H ARG A 21 -2.884 -13.569 -3.363 1.00 11.32 H new ATOM 0 HA ARG A 21 -4.104 -14.314 -5.742 1.00 60.11 H new ATOM 0 HB2 ARG A 21 -3.168 -11.689 -4.567 1.00 31.42 H new ATOM 0 HB3 ARG A 21 -3.885 -11.732 -6.166 1.00 31.42 H new ATOM 0 HG2 ARG A 21 -5.982 -12.476 -5.343 1.00 12.22 H new ATOM 0 HG3 ARG A 21 -5.304 -12.992 -3.812 1.00 12.22 H new ATOM 0 HD2 ARG A 21 -4.926 -10.696 -3.114 1.00 44.12 H new ATOM 0 HD3 ARG A 21 -5.325 -10.086 -4.708 1.00 44.12 H new ATOM 0 HE ARG A 21 -7.626 -11.425 -3.985 1.00 22.14 H new ATOM 0 HH11 ARG A 21 -5.599 -8.977 -2.450 1.00 12.32 H new ATOM 0 HH12 ARG A 21 -6.945 -8.249 -1.567 1.00 12.32 H new ATOM 0 HH21 ARG A 21 -9.351 -10.486 -2.849 1.00 1.13 H new ATOM 0 HH22 ARG A 21 -9.061 -9.100 -1.792 1.00 1.13 H new TER 403 ARG A 21