USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=7 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+ 179:sc= 0 (180deg=-0.00466) USER MOD Single : A 3 SER OG : rot 180:sc= 0.055 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.152 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HE2:sc= -1.57 K(o=-1.6,f=-2.7!) USER MOD Single : A 9 ASN : amide:sc= 0.00294 X(o=0.0029,f=-0.19) USER MOD Single : A 13 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0743) USER MOD Single : A 15 THR OG1 : rot 170:sc= -0.823 USER MOD Single : A 16 HIS : no HD1:sc= -0.759 K(o=-0.76,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.380 -1.190 -2.648 1.00 3.41 N ATOM 2 CA ARG A 1 1.580 -0.401 -2.901 1.00 51.22 C ATOM 3 C ARG A 1 2.837 -1.227 -2.647 1.00 44.15 C ATOM 4 O ARG A 1 3.756 -0.781 -1.960 1.00 22.41 O ATOM 5 CB ARG A 1 1.591 0.848 -2.018 1.00 55.31 C ATOM 6 CG ARG A 1 0.689 1.961 -2.526 1.00 54.23 C ATOM 7 CD ARG A 1 1.494 3.176 -2.961 1.00 74.23 C ATOM 8 NE ARG A 1 0.643 4.229 -3.508 1.00 53.14 N ATOM 9 CZ ARG A 1 1.113 5.310 -4.121 1.00 1.14 C ATOM 10 NH1 ARG A 1 2.420 5.479 -4.263 1.00 44.04 N ATOM 11 NH2 ARG A 1 0.275 6.225 -4.592 1.00 21.42 N ATOM 0 H1 ARG A 1 -0.463 -0.602 -2.811 1.00 3.41 H new ATOM 0 H2 ARG A 1 0.361 -2.008 -3.290 1.00 3.41 H new ATOM 0 H3 ARG A 1 0.385 -1.523 -1.663 1.00 3.41 H new ATOM 0 HA ARG A 1 1.570 -0.097 -3.948 1.00 51.22 H new ATOM 0 HB2 ARG A 1 1.281 0.573 -1.010 1.00 55.31 H new ATOM 0 HB3 ARG A 1 2.612 1.223 -1.947 1.00 55.31 H new ATOM 0 HG2 ARG A 1 0.097 1.596 -3.365 1.00 54.23 H new ATOM 0 HG3 ARG A 1 -0.012 2.249 -1.742 1.00 54.23 H new ATOM 0 HD2 ARG A 1 2.051 3.566 -2.109 1.00 74.23 H new ATOM 0 HD3 ARG A 1 2.227 2.876 -3.710 1.00 74.23 H new ATOM 0 HE ARG A 1 -0.368 4.129 -3.414 1.00 53.14 H new ATOM 0 HH11 ARG A 1 3.067 4.778 -3.901 1.00 44.04 H new ATOM 0 HH12 ARG A 1 2.779 6.310 -4.734 1.00 44.04 H new ATOM 0 HH21 ARG A 1 -0.731 6.099 -4.484 1.00 21.42 H new ATOM 0 HH22 ARG A 1 0.637 7.054 -5.062 1.00 21.42 H new ATOM 25 N TRP A 2 2.870 -2.431 -3.206 1.00 63.13 N ATOM 26 CA TRP A 2 4.015 -3.320 -3.040 1.00 11.31 C ATOM 27 C TRP A 2 4.897 -3.310 -4.284 1.00 11.15 C ATOM 28 O TRP A 2 4.585 -3.959 -5.282 1.00 41.31 O ATOM 29 CB TRP A 2 3.542 -4.744 -2.746 1.00 61.42 C ATOM 30 CG TRP A 2 4.265 -5.386 -1.600 1.00 53.42 C ATOM 31 CD1 TRP A 2 5.616 -5.446 -1.415 1.00 23.44 C ATOM 32 CD2 TRP A 2 3.674 -6.058 -0.483 1.00 75.10 C ATOM 33 NE1 TRP A 2 5.901 -6.116 -0.249 1.00 61.42 N ATOM 34 CE2 TRP A 2 4.726 -6.501 0.341 1.00 25.03 C ATOM 35 CE3 TRP A 2 2.358 -6.327 -0.098 1.00 34.44 C ATOM 36 CZ2 TRP A 2 4.502 -7.198 1.525 1.00 34.52 C ATOM 37 CZ3 TRP A 2 2.136 -7.020 1.077 1.00 22.05 C ATOM 38 CH2 TRP A 2 3.203 -7.448 1.878 1.00 24.51 C ATOM 0 H TRP A 2 2.118 -2.815 -3.778 1.00 63.13 H new ATOM 0 HA TRP A 2 4.605 -2.959 -2.197 1.00 11.31 H new ATOM 0 HB2 TRP A 2 2.474 -4.727 -2.529 1.00 61.42 H new ATOM 0 HB3 TRP A 2 3.676 -5.355 -3.639 1.00 61.42 H new ATOM 0 HD1 TRP A 2 6.352 -5.029 -2.086 1.00 23.44 H new ATOM 0 HE1 TRP A 2 6.836 -6.297 0.117 1.00 61.42 H new ATOM 0 HE3 TRP A 2 1.529 -5.999 -0.708 1.00 34.44 H new ATOM 0 HZ2 TRP A 2 5.323 -7.530 2.143 1.00 34.52 H new ATOM 0 HZ3 TRP A 2 1.123 -7.235 1.383 1.00 22.05 H new ATOM 0 HH2 TRP A 2 2.997 -7.986 2.792 1.00 24.51 H new ATOM 49 N SER A 3 5.999 -2.570 -4.216 1.00 63.22 N ATOM 50 CA SER A 3 6.925 -2.474 -5.339 1.00 12.30 C ATOM 51 C SER A 3 8.012 -3.540 -5.240 1.00 52.42 C ATOM 52 O SER A 3 9.082 -3.300 -4.681 1.00 2.14 O ATOM 53 CB SER A 3 7.561 -1.083 -5.385 1.00 31.03 C ATOM 54 OG SER A 3 7.399 -0.407 -4.150 1.00 31.22 O ATOM 0 H SER A 3 6.272 -2.029 -3.396 1.00 63.22 H new ATOM 0 HA SER A 3 6.362 -2.639 -6.258 1.00 12.30 H new ATOM 0 HB2 SER A 3 8.622 -1.172 -5.618 1.00 31.03 H new ATOM 0 HB3 SER A 3 7.107 -0.499 -6.185 1.00 31.03 H new ATOM 0 HG SER A 3 7.815 0.478 -4.205 1.00 31.22 H new ATOM 60 N ILE A 4 7.729 -4.717 -5.787 1.00 54.25 N ATOM 61 CA ILE A 4 8.682 -5.819 -5.762 1.00 74.43 C ATOM 62 C ILE A 4 9.081 -6.233 -7.175 1.00 33.43 C ATOM 63 O ILE A 4 8.408 -7.047 -7.809 1.00 42.22 O ATOM 64 CB ILE A 4 8.108 -7.043 -5.024 1.00 13.13 C ATOM 65 CG1 ILE A 4 6.705 -7.368 -5.543 1.00 4.44 C ATOM 66 CG2 ILE A 4 8.078 -6.790 -3.524 1.00 20.22 C ATOM 67 CD1 ILE A 4 5.603 -6.660 -4.787 1.00 34.03 C ATOM 0 H ILE A 4 6.847 -4.932 -6.253 1.00 54.25 H new ATOM 0 HA ILE A 4 9.563 -5.462 -5.228 1.00 74.43 H new ATOM 0 HB ILE A 4 8.753 -7.900 -5.216 1.00 13.13 H new ATOM 0 HG12 ILE A 4 6.644 -7.096 -6.597 1.00 4.44 H new ATOM 0 HG13 ILE A 4 6.544 -8.444 -5.481 1.00 4.44 H new ATOM 0 HG21 ILE A 4 7.670 -7.664 -3.016 1.00 20.22 H new ATOM 0 HG22 ILE A 4 9.090 -6.602 -3.166 1.00 20.22 H new ATOM 0 HG23 ILE A 4 7.452 -5.923 -3.314 1.00 20.22 H new ATOM 0 HD11 ILE A 4 4.637 -6.937 -5.209 1.00 34.03 H new ATOM 0 HD12 ILE A 4 5.637 -6.950 -3.737 1.00 34.03 H new ATOM 0 HD13 ILE A 4 5.740 -5.582 -4.870 1.00 34.03 H new ATOM 79 N THR A 5 10.181 -5.669 -7.662 1.00 64.22 N ATOM 80 CA THR A 5 10.671 -5.980 -8.999 1.00 45.42 C ATOM 81 C THR A 5 10.857 -7.482 -9.182 1.00 12.41 C ATOM 82 O THR A 5 10.043 -8.145 -9.826 1.00 11.04 O ATOM 83 CB THR A 5 12.008 -5.270 -9.286 1.00 63.23 C ATOM 84 OG1 THR A 5 12.789 -6.048 -10.200 1.00 64.30 O ATOM 85 CG2 THR A 5 12.792 -5.051 -8.001 1.00 15.12 C ATOM 0 H THR A 5 10.750 -4.994 -7.151 1.00 64.22 H new ATOM 0 HA THR A 5 9.919 -5.622 -9.702 1.00 45.42 H new ATOM 0 HB THR A 5 11.790 -4.299 -9.730 1.00 63.23 H new ATOM 0 HG1 THR A 5 13.636 -5.589 -10.379 1.00 64.30 H new ATOM 0 HG21 THR A 5 13.732 -4.548 -8.229 1.00 15.12 H new ATOM 0 HG22 THR A 5 12.207 -4.434 -7.319 1.00 15.12 H new ATOM 0 HG23 THR A 5 13.000 -6.013 -7.533 1.00 15.12 H new ATOM 93 N THR A 6 11.933 -8.014 -8.611 1.00 32.41 N ATOM 94 CA THR A 6 12.225 -9.439 -8.711 1.00 42.43 C ATOM 95 C THR A 6 12.033 -10.135 -7.369 1.00 72.31 C ATOM 96 O THR A 6 11.665 -11.309 -7.316 1.00 22.31 O ATOM 97 CB THR A 6 13.665 -9.683 -9.202 1.00 74.31 C ATOM 98 OG1 THR A 6 13.690 -9.748 -10.632 1.00 42.14 O ATOM 99 CG2 THR A 6 14.222 -10.974 -8.621 1.00 44.12 C ATOM 0 H THR A 6 12.617 -7.480 -8.075 1.00 32.41 H new ATOM 0 HA THR A 6 11.526 -9.855 -9.436 1.00 42.43 H new ATOM 0 HB THR A 6 14.287 -8.853 -8.866 1.00 74.31 H new ATOM 0 HG1 THR A 6 14.609 -9.902 -10.936 1.00 42.14 H new ATOM 0 HG21 THR A 6 15.239 -11.126 -8.981 1.00 44.12 H new ATOM 0 HG22 THR A 6 14.228 -10.910 -7.533 1.00 44.12 H new ATOM 0 HG23 THR A 6 13.598 -11.812 -8.932 1.00 44.12 H new ATOM 107 N ILE A 7 12.283 -9.405 -6.288 1.00 34.04 N ATOM 108 CA ILE A 7 12.135 -9.953 -4.945 1.00 73.52 C ATOM 109 C ILE A 7 10.769 -10.609 -4.766 1.00 43.45 C ATOM 110 O ILE A 7 10.586 -11.460 -3.896 1.00 65.30 O ATOM 111 CB ILE A 7 12.314 -8.866 -3.870 1.00 4.13 C ATOM 112 CG1 ILE A 7 12.795 -9.490 -2.558 1.00 13.33 C ATOM 113 CG2 ILE A 7 11.011 -8.110 -3.657 1.00 61.44 C ATOM 114 CD1 ILE A 7 13.387 -8.486 -1.593 1.00 34.53 C ATOM 0 H ILE A 7 12.589 -8.432 -6.315 1.00 34.04 H new ATOM 0 HA ILE A 7 12.915 -10.704 -4.824 1.00 73.52 H new ATOM 0 HB ILE A 7 13.069 -8.158 -4.213 1.00 4.13 H new ATOM 0 HG12 ILE A 7 11.957 -9.995 -2.076 1.00 13.33 H new ATOM 0 HG13 ILE A 7 13.542 -10.253 -2.780 1.00 13.33 H new ATOM 0 HG21 ILE A 7 11.155 -7.345 -2.894 1.00 61.44 H new ATOM 0 HG22 ILE A 7 10.707 -7.638 -4.591 1.00 61.44 H new ATOM 0 HG23 ILE A 7 10.236 -8.805 -3.333 1.00 61.44 H new ATOM 0 HD11 ILE A 7 13.707 -8.998 -0.686 1.00 34.53 H new ATOM 0 HD12 ILE A 7 14.245 -7.999 -2.056 1.00 34.53 H new ATOM 0 HD13 ILE A 7 12.636 -7.737 -1.341 1.00 34.53 H new ATOM 126 N HIS A 8 9.813 -10.207 -5.598 1.00 12.14 N ATOM 127 CA HIS A 8 8.463 -10.757 -5.533 1.00 44.23 C ATOM 128 C HIS A 8 8.502 -12.277 -5.414 1.00 34.44 C ATOM 129 O HIS A 8 7.612 -12.885 -4.820 1.00 72.22 O ATOM 130 CB HIS A 8 7.665 -10.351 -6.772 1.00 71.04 C ATOM 131 CG HIS A 8 6.200 -10.644 -6.663 1.00 42.15 C ATOM 132 ND1 HIS A 8 5.315 -10.454 -7.704 1.00 3.33 N ATOM 133 CD2 HIS A 8 5.467 -11.117 -5.629 1.00 75.52 C ATOM 134 CE1 HIS A 8 4.100 -10.796 -7.314 1.00 4.04 C ATOM 135 NE2 HIS A 8 4.165 -11.203 -6.059 1.00 10.24 N ATOM 0 H HIS A 8 9.948 -9.503 -6.324 1.00 12.14 H new ATOM 0 HA HIS A 8 7.974 -10.353 -4.647 1.00 44.23 H new ATOM 0 HB2 HIS A 8 7.802 -9.284 -6.949 1.00 71.04 H new ATOM 0 HB3 HIS A 8 8.068 -10.872 -7.640 1.00 71.04 H new ATOM 0 HD1 HIS A 8 5.560 -10.104 -8.630 1.00 3.33 H new ATOM 0 HD2 HIS A 8 5.836 -11.378 -4.648 1.00 75.52 H new ATOM 0 HE1 HIS A 8 3.206 -10.751 -7.918 1.00 4.04 H new ATOM 143 N ASN A 9 9.538 -12.885 -5.982 1.00 71.12 N ATOM 144 CA ASN A 9 9.691 -14.335 -5.940 1.00 40.22 C ATOM 145 C ASN A 9 9.934 -14.815 -4.513 1.00 34.15 C ATOM 146 O ASN A 9 9.316 -15.778 -4.056 1.00 70.33 O ATOM 147 CB ASN A 9 10.848 -14.773 -6.841 1.00 13.41 C ATOM 148 CG ASN A 9 10.441 -14.868 -8.299 1.00 21.02 C ATOM 149 OD1 ASN A 9 9.704 -15.773 -8.691 1.00 40.42 O ATOM 150 ND2 ASN A 9 10.922 -13.932 -9.109 1.00 75.23 N ATOM 0 H ASN A 9 10.284 -12.396 -6.477 1.00 71.12 H new ATOM 0 HA ASN A 9 8.766 -14.784 -6.303 1.00 40.22 H new ATOM 0 HB2 ASN A 9 11.671 -14.065 -6.742 1.00 13.41 H new ATOM 0 HB3 ASN A 9 11.219 -15.742 -6.506 1.00 13.41 H new ATOM 0 HD21 ASN A 9 10.684 -13.944 -10.101 1.00 75.23 H new ATOM 0 HD22 ASN A 9 11.530 -13.201 -8.739 1.00 75.23 H new ATOM 157 N LEU A 10 10.836 -14.137 -3.812 1.00 30.53 N ATOM 158 CA LEU A 10 11.160 -14.494 -2.435 1.00 5.23 C ATOM 159 C LEU A 10 9.972 -14.243 -1.513 1.00 14.23 C ATOM 160 O LEU A 10 9.947 -14.708 -0.373 1.00 44.00 O ATOM 161 CB LEU A 10 12.372 -13.695 -1.952 1.00 43.44 C ATOM 162 CG LEU A 10 12.629 -13.708 -0.445 1.00 33.50 C ATOM 163 CD1 LEU A 10 12.864 -15.129 0.043 1.00 21.34 C ATOM 164 CD2 LEU A 10 13.814 -12.820 -0.097 1.00 40.24 C ATOM 0 H LEU A 10 11.356 -13.338 -4.174 1.00 30.53 H new ATOM 0 HA LEU A 10 11.399 -15.557 -2.408 1.00 5.23 H new ATOM 0 HB2 LEU A 10 13.259 -14.080 -2.455 1.00 43.44 H new ATOM 0 HB3 LEU A 10 12.249 -12.660 -2.270 1.00 43.44 H new ATOM 0 HG LEU A 10 11.746 -13.313 0.058 1.00 33.50 H new ATOM 0 HD11 LEU A 10 13.045 -15.119 1.118 1.00 21.34 H new ATOM 0 HD12 LEU A 10 11.985 -15.737 -0.171 1.00 21.34 H new ATOM 0 HD13 LEU A 10 13.730 -15.550 -0.467 1.00 21.34 H new ATOM 0 HD21 LEU A 10 13.981 -12.842 0.980 1.00 40.24 H new ATOM 0 HD22 LEU A 10 14.704 -13.184 -0.610 1.00 40.24 H new ATOM 0 HD23 LEU A 10 13.607 -11.797 -0.411 1.00 40.24 H new ATOM 176 N PHE A 11 8.986 -13.506 -2.014 1.00 11.10 N ATOM 177 CA PHE A 11 7.793 -13.194 -1.236 1.00 13.02 C ATOM 178 C PHE A 11 6.639 -14.118 -1.615 1.00 50.45 C ATOM 179 O PHE A 11 5.893 -14.583 -0.754 1.00 23.43 O ATOM 180 CB PHE A 11 7.385 -11.735 -1.451 1.00 12.02 C ATOM 181 CG PHE A 11 8.194 -10.761 -0.643 1.00 64.05 C ATOM 182 CD1 PHE A 11 7.854 -10.478 0.669 1.00 4.15 C ATOM 183 CD2 PHE A 11 9.295 -10.128 -1.198 1.00 23.12 C ATOM 184 CE1 PHE A 11 8.598 -9.582 1.415 1.00 35.44 C ATOM 185 CE2 PHE A 11 10.042 -9.232 -0.457 1.00 24.12 C ATOM 186 CZ PHE A 11 9.692 -8.958 0.851 1.00 44.10 C ATOM 0 H PHE A 11 8.990 -13.114 -2.956 1.00 11.10 H new ATOM 0 HA PHE A 11 8.027 -13.347 -0.182 1.00 13.02 H new ATOM 0 HB2 PHE A 11 7.486 -11.490 -2.508 1.00 12.02 H new ATOM 0 HB3 PHE A 11 6.332 -11.619 -1.196 1.00 12.02 H new ATOM 0 HD1 PHE A 11 6.998 -10.962 1.115 1.00 4.15 H new ATOM 0 HD2 PHE A 11 9.572 -10.337 -2.221 1.00 23.12 H new ATOM 0 HE1 PHE A 11 8.323 -9.371 2.438 1.00 35.44 H new ATOM 0 HE2 PHE A 11 10.899 -8.746 -0.900 1.00 24.12 H new ATOM 0 HZ PHE A 11 10.273 -8.257 1.431 1.00 44.10 H new ATOM 196 N ARG A 12 6.499 -14.377 -2.911 1.00 74.33 N ATOM 197 CA ARG A 12 5.435 -15.243 -3.406 1.00 62.31 C ATOM 198 C ARG A 12 5.359 -16.531 -2.591 1.00 12.34 C ATOM 199 O ARG A 12 4.303 -17.157 -2.495 1.00 51.42 O ATOM 200 CB ARG A 12 5.664 -15.575 -4.882 1.00 14.40 C ATOM 201 CG ARG A 12 6.528 -16.805 -5.103 1.00 74.33 C ATOM 202 CD ARG A 12 7.165 -16.797 -6.484 1.00 24.43 C ATOM 203 NE ARG A 12 6.764 -17.955 -7.279 1.00 23.14 N ATOM 204 CZ ARG A 12 5.596 -18.048 -7.904 1.00 42.02 C ATOM 205 NH1 ARG A 12 4.719 -17.057 -7.828 1.00 11.21 N ATOM 206 NH2 ARG A 12 5.304 -19.134 -8.608 1.00 52.14 N ATOM 0 H ARG A 12 7.108 -14.000 -3.637 1.00 74.33 H new ATOM 0 HA ARG A 12 4.490 -14.710 -3.302 1.00 62.31 H new ATOM 0 HB2 ARG A 12 4.699 -15.728 -5.365 1.00 14.40 H new ATOM 0 HB3 ARG A 12 6.133 -14.720 -5.369 1.00 14.40 H new ATOM 0 HG2 ARG A 12 7.307 -16.845 -4.342 1.00 74.33 H new ATOM 0 HG3 ARG A 12 5.921 -17.703 -4.986 1.00 74.33 H new ATOM 0 HD2 ARG A 12 6.884 -15.883 -7.007 1.00 24.43 H new ATOM 0 HD3 ARG A 12 8.250 -16.785 -6.382 1.00 24.43 H new ATOM 0 HE ARG A 12 7.417 -18.735 -7.358 1.00 23.14 H new ATOM 0 HH11 ARG A 12 4.941 -16.220 -7.288 1.00 11.21 H new ATOM 0 HH12 ARG A 12 3.823 -17.131 -8.309 1.00 11.21 H new ATOM 0 HH21 ARG A 12 5.977 -19.898 -8.669 1.00 52.14 H new ATOM 0 HH22 ARG A 12 4.407 -19.205 -9.088 1.00 52.14 H new ATOM 220 N LYS A 13 6.485 -16.921 -2.004 1.00 64.11 N ATOM 221 CA LYS A 13 6.548 -18.133 -1.196 1.00 34.11 C ATOM 222 C LYS A 13 6.650 -17.793 0.288 1.00 71.25 C ATOM 223 O LYS A 13 6.053 -18.463 1.131 1.00 34.21 O ATOM 224 CB LYS A 13 7.743 -18.991 -1.617 1.00 51.11 C ATOM 225 CG LYS A 13 7.590 -19.613 -2.994 1.00 50.03 C ATOM 226 CD LYS A 13 8.939 -19.949 -3.607 1.00 61.04 C ATOM 227 CE LYS A 13 9.228 -21.441 -3.535 1.00 40.43 C ATOM 228 NZ LYS A 13 9.162 -21.951 -2.138 1.00 64.40 N ATOM 0 H LYS A 13 7.368 -16.415 -2.073 1.00 64.11 H new ATOM 0 HA LYS A 13 5.629 -18.696 -1.360 1.00 34.11 H new ATOM 0 HB2 LYS A 13 8.643 -18.377 -1.603 1.00 51.11 H new ATOM 0 HB3 LYS A 13 7.887 -19.784 -0.883 1.00 51.11 H new ATOM 0 HG2 LYS A 13 6.987 -20.518 -2.920 1.00 50.03 H new ATOM 0 HG3 LYS A 13 7.054 -18.925 -3.647 1.00 50.03 H new ATOM 0 HD2 LYS A 13 8.958 -19.623 -4.647 1.00 61.04 H new ATOM 0 HD3 LYS A 13 9.723 -19.400 -3.086 1.00 61.04 H new ATOM 0 HE2 LYS A 13 8.510 -21.980 -4.153 1.00 40.43 H new ATOM 0 HE3 LYS A 13 10.217 -21.640 -3.948 1.00 40.43 H new ATOM 0 HZ1 LYS A 13 9.527 -22.924 -2.106 1.00 64.40 H new ATOM 0 HZ2 LYS A 13 9.738 -21.345 -1.520 1.00 64.40 H new ATOM 0 HZ3 LYS A 13 8.175 -21.941 -1.811 1.00 64.40 H new ATOM 242 N LEU A 14 7.409 -16.748 0.599 1.00 32.43 N ATOM 243 CA LEU A 14 7.588 -16.318 1.982 1.00 70.33 C ATOM 244 C LEU A 14 6.271 -15.828 2.574 1.00 11.24 C ATOM 245 O LEU A 14 5.865 -16.257 3.655 1.00 3.32 O ATOM 246 CB LEU A 14 8.640 -15.210 2.059 1.00 35.15 C ATOM 247 CG LEU A 14 8.774 -14.506 3.410 1.00 21.22 C ATOM 248 CD1 LEU A 14 7.734 -13.405 3.544 1.00 1.21 C ATOM 249 CD2 LEU A 14 8.643 -15.507 4.549 1.00 61.32 C ATOM 0 H LEU A 14 7.910 -16.183 -0.087 1.00 32.43 H new ATOM 0 HA LEU A 14 7.929 -17.175 2.563 1.00 70.33 H new ATOM 0 HB2 LEU A 14 9.608 -15.636 1.796 1.00 35.15 H new ATOM 0 HB3 LEU A 14 8.406 -14.461 1.303 1.00 35.15 H new ATOM 0 HG LEU A 14 9.763 -14.052 3.464 1.00 21.22 H new ATOM 0 HD11 LEU A 14 7.845 -12.916 4.512 1.00 1.21 H new ATOM 0 HD12 LEU A 14 7.875 -12.673 2.749 1.00 1.21 H new ATOM 0 HD13 LEU A 14 6.736 -13.836 3.468 1.00 1.21 H new ATOM 0 HD21 LEU A 14 8.741 -14.988 5.503 1.00 61.32 H new ATOM 0 HD22 LEU A 14 7.668 -15.991 4.498 1.00 61.32 H new ATOM 0 HD23 LEU A 14 9.426 -16.260 4.464 1.00 61.32 H new ATOM 261 N THR A 15 5.605 -14.927 1.859 1.00 52.23 N ATOM 262 CA THR A 15 4.333 -14.379 2.313 1.00 41.43 C ATOM 263 C THR A 15 3.176 -14.905 1.472 1.00 73.40 C ATOM 264 O THR A 15 2.152 -14.238 1.319 1.00 31.23 O ATOM 265 CB THR A 15 4.333 -12.839 2.258 1.00 64.21 C ATOM 266 OG1 THR A 15 3.182 -12.325 2.936 1.00 1.44 O ATOM 267 CG2 THR A 15 4.341 -12.349 0.818 1.00 51.11 C ATOM 0 H THR A 15 5.926 -14.561 0.963 1.00 52.23 H new ATOM 0 HA THR A 15 4.202 -14.699 3.347 1.00 41.43 H new ATOM 0 HB THR A 15 5.236 -12.480 2.752 1.00 64.21 H new ATOM 0 HG1 THR A 15 3.269 -11.354 3.038 1.00 1.44 H new ATOM 0 HG21 THR A 15 4.341 -11.259 0.805 1.00 51.11 H new ATOM 0 HG22 THR A 15 5.234 -12.718 0.313 1.00 51.11 H new ATOM 0 HG23 THR A 15 3.454 -12.718 0.303 1.00 51.11 H new ATOM 275 N HIS A 16 3.344 -16.107 0.928 1.00 10.25 N ATOM 276 CA HIS A 16 2.312 -16.724 0.103 1.00 35.05 C ATOM 277 C HIS A 16 0.972 -16.745 0.834 1.00 4.23 C ATOM 278 O HIS A 16 -0.087 -16.789 0.208 1.00 3.02 O ATOM 279 CB HIS A 16 2.719 -18.147 -0.280 1.00 75.01 C ATOM 280 CG HIS A 16 2.008 -18.667 -1.491 1.00 75.52 C ATOM 281 ND1 HIS A 16 1.534 -17.850 -2.495 1.00 53.32 N ATOM 282 CD2 HIS A 16 1.692 -19.932 -1.857 1.00 41.25 C ATOM 283 CE1 HIS A 16 0.956 -18.588 -3.426 1.00 30.22 C ATOM 284 NE2 HIS A 16 1.039 -19.856 -3.063 1.00 50.50 N ATOM 0 H HIS A 16 4.185 -16.672 1.044 1.00 10.25 H new ATOM 0 HA HIS A 16 2.202 -16.129 -0.804 1.00 35.05 H new ATOM 0 HB2 HIS A 16 3.794 -18.173 -0.461 1.00 75.01 H new ATOM 0 HB3 HIS A 16 2.521 -18.812 0.561 1.00 75.01 H new ATOM 0 HD2 HIS A 16 1.912 -20.833 -1.304 1.00 41.25 H new ATOM 0 HE1 HIS A 16 0.494 -18.218 -4.330 1.00 30.22 H new ATOM 0 HE2 HIS A 16 0.677 -20.649 -3.592 1.00 50.50 H new ATOM 292 N ARG A 17 1.028 -16.713 2.162 1.00 73.42 N ATOM 293 CA ARG A 17 -0.181 -16.731 2.977 1.00 4.34 C ATOM 294 C ARG A 17 -0.977 -15.442 2.796 1.00 34.01 C ATOM 295 O ARG A 17 -2.197 -15.423 2.971 1.00 25.41 O ATOM 296 CB ARG A 17 0.177 -16.918 4.453 1.00 61.41 C ATOM 297 CG ARG A 17 1.179 -18.034 4.699 1.00 22.34 C ATOM 298 CD ARG A 17 2.562 -17.483 5.009 1.00 42.22 C ATOM 299 NE ARG A 17 3.613 -18.217 4.309 1.00 2.03 N ATOM 300 CZ ARG A 17 3.958 -19.466 4.603 1.00 13.22 C ATOM 301 NH1 ARG A 17 3.337 -20.116 5.578 1.00 61.22 N ATOM 302 NH2 ARG A 17 4.924 -20.067 3.921 1.00 4.32 N ATOM 0 H ARG A 17 1.896 -16.675 2.696 1.00 73.42 H new ATOM 0 HA ARG A 17 -0.798 -17.568 2.650 1.00 4.34 H new ATOM 0 HB2 ARG A 17 0.584 -15.984 4.841 1.00 61.41 H new ATOM 0 HB3 ARG A 17 -0.733 -17.127 5.015 1.00 61.41 H new ATOM 0 HG2 ARG A 17 0.839 -18.654 5.529 1.00 22.34 H new ATOM 0 HG3 ARG A 17 1.231 -18.678 3.821 1.00 22.34 H new ATOM 0 HD2 ARG A 17 2.605 -16.431 4.727 1.00 42.22 H new ATOM 0 HD3 ARG A 17 2.739 -17.532 6.083 1.00 42.22 H new ATOM 0 HE ARG A 17 4.109 -17.745 3.553 1.00 2.03 H new ATOM 0 HH11 ARG A 17 2.593 -19.657 6.104 1.00 61.22 H new ATOM 0 HH12 ARG A 17 3.603 -21.075 5.802 1.00 61.22 H new ATOM 0 HH21 ARG A 17 5.403 -19.570 3.170 1.00 4.32 H new ATOM 0 HH22 ARG A 17 5.188 -21.026 4.148 1.00 4.32 H new ATOM 316 N LEU A 18 -0.281 -14.367 2.445 1.00 10.41 N ATOM 317 CA LEU A 18 -0.923 -13.073 2.240 1.00 0.34 C ATOM 318 C LEU A 18 -1.017 -12.741 0.755 1.00 53.34 C ATOM 319 O LEU A 18 -2.009 -12.174 0.296 1.00 15.12 O ATOM 320 CB LEU A 18 -0.148 -11.975 2.972 1.00 61.33 C ATOM 321 CG LEU A 18 -0.270 -10.566 2.390 1.00 23.34 C ATOM 322 CD1 LEU A 18 -1.720 -10.109 2.398 1.00 32.22 C ATOM 323 CD2 LEU A 18 0.603 -9.591 3.168 1.00 73.43 C ATOM 0 H LEU A 18 0.728 -14.365 2.296 1.00 10.41 H new ATOM 0 HA LEU A 18 -1.933 -13.128 2.646 1.00 0.34 H new ATOM 0 HB2 LEU A 18 -0.485 -11.949 4.008 1.00 61.33 H new ATOM 0 HB3 LEU A 18 0.907 -12.250 2.987 1.00 61.33 H new ATOM 0 HG LEU A 18 0.076 -10.589 1.357 1.00 23.34 H new ATOM 0 HD11 LEU A 18 -1.787 -9.104 1.980 1.00 32.22 H new ATOM 0 HD12 LEU A 18 -2.320 -10.793 1.798 1.00 32.22 H new ATOM 0 HD13 LEU A 18 -2.094 -10.102 3.422 1.00 32.22 H new ATOM 0 HD21 LEU A 18 0.504 -8.593 2.740 1.00 73.43 H new ATOM 0 HD22 LEU A 18 0.287 -9.572 4.211 1.00 73.43 H new ATOM 0 HD23 LEU A 18 1.644 -9.909 3.110 1.00 73.43 H new ATOM 335 N PHE A 19 0.021 -13.099 0.006 1.00 31.15 N ATOM 336 CA PHE A 19 0.055 -12.840 -1.428 1.00 71.42 C ATOM 337 C PHE A 19 -0.410 -14.064 -2.213 1.00 1.04 C ATOM 338 O PHE A 19 -0.054 -14.239 -3.378 1.00 72.21 O ATOM 339 CB PHE A 19 1.468 -12.448 -1.864 1.00 22.02 C ATOM 340 CG PHE A 19 1.591 -11.009 -2.276 1.00 54.10 C ATOM 341 CD1 PHE A 19 1.015 -10.005 -1.514 1.00 50.12 C ATOM 342 CD2 PHE A 19 2.281 -10.660 -3.426 1.00 32.23 C ATOM 343 CE1 PHE A 19 1.126 -8.680 -1.890 1.00 40.54 C ATOM 344 CE2 PHE A 19 2.396 -9.337 -3.807 1.00 15.43 C ATOM 345 CZ PHE A 19 1.816 -8.345 -3.039 1.00 24.22 C ATOM 0 H PHE A 19 0.850 -13.570 0.369 1.00 31.15 H new ATOM 0 HA PHE A 19 -0.625 -12.015 -1.639 1.00 71.42 H new ATOM 0 HB2 PHE A 19 2.160 -12.643 -1.045 1.00 22.02 H new ATOM 0 HB3 PHE A 19 1.772 -13.083 -2.696 1.00 22.02 H new ATOM 0 HD1 PHE A 19 0.473 -10.261 -0.616 1.00 50.12 H new ATOM 0 HD2 PHE A 19 2.734 -11.431 -4.031 1.00 32.23 H new ATOM 0 HE1 PHE A 19 0.674 -7.907 -1.286 1.00 40.54 H new ATOM 0 HE2 PHE A 19 2.939 -9.078 -4.704 1.00 15.43 H new ATOM 0 HZ PHE A 19 1.902 -7.310 -3.336 1.00 24.22 H new ATOM 355 N ARG A 20 -1.206 -14.907 -1.564 1.00 75.43 N ATOM 356 CA ARG A 20 -1.719 -16.116 -2.199 1.00 41.55 C ATOM 357 C ARG A 20 -2.367 -15.791 -3.542 1.00 53.30 C ATOM 358 O ARG A 20 -2.342 -16.602 -4.467 1.00 71.53 O ATOM 359 CB ARG A 20 -2.732 -16.807 -1.286 1.00 31.33 C ATOM 360 CG ARG A 20 -4.078 -16.103 -1.225 1.00 62.33 C ATOM 361 CD ARG A 20 -4.962 -16.684 -0.132 1.00 43.34 C ATOM 362 NE ARG A 20 -6.222 -15.957 -0.004 1.00 4.54 N ATOM 363 CZ ARG A 20 -7.239 -16.094 -0.846 1.00 72.43 C ATOM 364 NH1 ARG A 20 -7.146 -16.928 -1.873 1.00 44.11 N ATOM 365 NH2 ARG A 20 -8.353 -15.398 -0.662 1.00 55.25 N ATOM 0 H ARG A 20 -1.510 -14.776 -0.599 1.00 75.43 H new ATOM 0 HA ARG A 20 -0.879 -16.789 -2.373 1.00 41.55 H new ATOM 0 HB2 ARG A 20 -2.882 -17.830 -1.632 1.00 31.33 H new ATOM 0 HB3 ARG A 20 -2.318 -16.869 -0.280 1.00 31.33 H new ATOM 0 HG2 ARG A 20 -3.925 -15.039 -1.044 1.00 62.33 H new ATOM 0 HG3 ARG A 20 -4.581 -16.193 -2.188 1.00 62.33 H new ATOM 0 HD2 ARG A 20 -5.168 -17.732 -0.351 1.00 43.34 H new ATOM 0 HD3 ARG A 20 -4.429 -16.656 0.818 1.00 43.34 H new ATOM 0 HE ARG A 20 -6.326 -15.308 0.776 1.00 4.54 H new ATOM 0 HH11 ARG A 20 -6.292 -17.466 -2.017 1.00 44.11 H new ATOM 0 HH12 ARG A 20 -7.929 -17.031 -2.519 1.00 44.11 H new ATOM 0 HH21 ARG A 20 -8.429 -14.756 0.127 1.00 55.25 H new ATOM 0 HH22 ARG A 20 -9.134 -15.504 -1.310 1.00 55.25 H new ATOM 379 N ARG A 21 -2.948 -14.599 -3.640 1.00 63.21 N ATOM 380 CA ARG A 21 -3.604 -14.168 -4.868 1.00 53.13 C ATOM 381 C ARG A 21 -2.637 -14.215 -6.047 1.00 61.44 C ATOM 382 O ARG A 21 -2.559 -15.217 -6.759 1.00 23.23 O ATOM 383 CB ARG A 21 -4.158 -12.751 -4.706 1.00 23.15 C ATOM 384 CG ARG A 21 -5.239 -12.638 -3.643 1.00 44.31 C ATOM 385 CD ARG A 21 -4.779 -11.787 -2.469 1.00 60.32 C ATOM 386 NE ARG A 21 -4.928 -10.359 -2.736 1.00 73.32 N ATOM 387 CZ ARG A 21 -6.080 -9.707 -2.625 1.00 33.35 C ATOM 388 NH1 ARG A 21 -7.177 -10.352 -2.253 1.00 35.24 N ATOM 389 NH2 ARG A 21 -6.136 -8.407 -2.885 1.00 33.43 N ATOM 0 H ARG A 21 -2.977 -13.915 -2.884 1.00 63.21 H new ATOM 0 HA ARG A 21 -4.428 -14.853 -5.069 1.00 53.13 H new ATOM 0 HB2 ARG A 21 -3.340 -12.077 -4.453 1.00 23.15 H new ATOM 0 HB3 ARG A 21 -4.563 -12.417 -5.661 1.00 23.15 H new ATOM 0 HG2 ARG A 21 -6.137 -12.201 -4.081 1.00 44.31 H new ATOM 0 HG3 ARG A 21 -5.508 -13.633 -3.289 1.00 44.31 H new ATOM 0 HD2 ARG A 21 -5.354 -12.052 -1.582 1.00 60.32 H new ATOM 0 HD3 ARG A 21 -3.734 -12.007 -2.249 1.00 60.32 H new ATOM 0 HE ARG A 21 -4.102 -9.834 -3.023 1.00 73.32 H new ATOM 0 HH11 ARG A 21 -7.138 -11.351 -2.051 1.00 35.24 H new ATOM 0 HH12 ARG A 21 -8.060 -9.849 -2.168 1.00 35.24 H new ATOM 0 HH21 ARG A 21 -5.294 -7.907 -3.170 1.00 33.43 H new ATOM 0 HH22 ARG A 21 -7.021 -7.907 -2.799 1.00 33.43 H new TER 403 ARG A 21