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+ -169:sc= 0 (180deg=-0.141) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot -110:sc= -0.161 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -1.53 X(o=-1.5,f=-1) USER MOD Single : A 9 ASN : amide:sc= 0 K(o=0,f=-0.95) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -56:sc= -0.534! USER MOD Single : A 16 HIS : no HE2:sc= -0.0173 K(o=-0.017,f=-0.71) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.477 0.046 0.203 1.00 1.30 N ATOM 2 CA ARG A 1 1.912 -0.308 -1.143 1.00 21.24 C ATOM 3 C ARG A 1 3.150 -1.200 -1.097 1.00 15.22 C ATOM 4 O ARG A 1 4.132 -0.881 -0.427 1.00 51.31 O ATOM 5 CB ARG A 1 2.210 0.954 -1.954 1.00 75.14 C ATOM 6 CG ARG A 1 1.001 1.857 -2.141 1.00 62.10 C ATOM 7 CD ARG A 1 1.327 3.047 -3.030 1.00 21.02 C ATOM 8 NE ARG A 1 0.568 3.022 -4.277 1.00 44.35 N ATOM 9 CZ ARG A 1 0.607 3.996 -5.180 1.00 54.02 C ATOM 10 NH1 ARG A 1 1.363 5.065 -4.975 1.00 11.50 N ATOM 11 NH2 ARG A 1 -0.112 3.901 -6.291 1.00 74.24 N ATOM 0 H1 ARG A 1 0.538 0.491 0.159 1.00 1.30 H new ATOM 0 H2 ARG A 1 1.426 -0.812 0.788 1.00 1.30 H new ATOM 0 H3 ARG A 1 2.156 0.712 0.624 1.00 1.30 H new ATOM 0 HA ARG A 1 1.105 -0.860 -1.625 1.00 21.24 H new ATOM 0 HB2 ARG A 1 3.000 1.517 -1.457 1.00 75.14 H new ATOM 0 HB3 ARG A 1 2.592 0.665 -2.933 1.00 75.14 H new ATOM 0 HG2 ARG A 1 0.183 1.286 -2.581 1.00 62.10 H new ATOM 0 HG3 ARG A 1 0.656 2.211 -1.169 1.00 62.10 H new ATOM 0 HD2 ARG A 1 1.112 3.971 -2.493 1.00 21.02 H new ATOM 0 HD3 ARG A 1 2.394 3.050 -3.255 1.00 21.02 H new ATOM 0 HE ARG A 1 -0.024 2.213 -4.465 1.00 44.35 H new ATOM 0 HH11 ARG A 1 1.917 5.142 -4.122 1.00 11.50 H new ATOM 0 HH12 ARG A 1 1.391 5.811 -5.670 1.00 11.50 H new ATOM 0 HH21 ARG A 1 -0.695 3.080 -6.452 1.00 74.24 H new ATOM 0 HH22 ARG A 1 -0.082 4.649 -6.984 1.00 74.24 H new ATOM 25 N TRP A 2 3.094 -2.317 -1.812 1.00 74.31 N ATOM 26 CA TRP A 2 4.210 -3.255 -1.852 1.00 73.35 C ATOM 27 C TRP A 2 5.017 -3.087 -3.135 1.00 54.41 C ATOM 28 O TRP A 2 4.623 -3.573 -4.195 1.00 63.22 O ATOM 29 CB TRP A 2 3.699 -4.693 -1.742 1.00 52.21 C ATOM 30 CG TRP A 2 4.461 -5.520 -0.752 1.00 1.25 C ATOM 31 CD1 TRP A 2 5.818 -5.648 -0.663 1.00 11.14 C ATOM 32 CD2 TRP A 2 3.910 -6.334 0.289 1.00 21.40 C ATOM 33 NE1 TRP A 2 6.144 -6.493 0.371 1.00 75.24 N ATOM 34 CE2 TRP A 2 4.991 -6.927 0.971 1.00 61.04 C ATOM 35 CE3 TRP A 2 2.609 -6.619 0.713 1.00 63.24 C ATOM 36 CZ2 TRP A 2 4.808 -7.787 2.050 1.00 24.11 C ATOM 37 CZ3 TRP A 2 2.430 -7.473 1.784 1.00 73.30 C ATOM 38 CH2 TRP A 2 3.524 -8.049 2.443 1.00 1.55 C ATOM 0 H TRP A 2 2.288 -2.596 -2.372 1.00 74.31 H new ATOM 0 HA TRP A 2 4.861 -3.042 -1.004 1.00 73.35 H new ATOM 0 HB2 TRP A 2 2.647 -4.676 -1.457 1.00 52.21 H new ATOM 0 HB3 TRP A 2 3.757 -5.167 -2.722 1.00 52.21 H new ATOM 0 HD1 TRP A 2 6.530 -5.157 -1.310 1.00 11.14 H new ATOM 0 HE1 TRP A 2 7.091 -6.755 0.647 1.00 75.24 H new ATOM 0 HE3 TRP A 2 1.759 -6.179 0.212 1.00 63.24 H new ATOM 0 HZ2 TRP A 2 5.650 -8.232 2.559 1.00 24.11 H new ATOM 0 HZ3 TRP A 2 1.429 -7.701 2.119 1.00 73.30 H new ATOM 0 HH2 TRP A 2 3.350 -8.713 3.277 1.00 1.55 H new ATOM 49 N SER A 3 6.147 -2.395 -3.032 1.00 13.53 N ATOM 50 CA SER A 3 7.007 -2.159 -4.185 1.00 40.12 C ATOM 51 C SER A 3 8.058 -3.257 -4.312 1.00 62.33 C ATOM 52 O SER A 3 9.168 -3.132 -3.794 1.00 43.15 O ATOM 53 CB SER A 3 7.690 -0.795 -4.069 1.00 11.14 C ATOM 54 OG SER A 3 6.861 0.134 -3.392 1.00 50.31 O ATOM 0 H SER A 3 6.488 -1.988 -2.161 1.00 13.53 H new ATOM 0 HA SER A 3 6.384 -2.170 -5.080 1.00 40.12 H new ATOM 0 HB2 SER A 3 8.634 -0.902 -3.535 1.00 11.14 H new ATOM 0 HB3 SER A 3 7.928 -0.418 -5.064 1.00 11.14 H new ATOM 0 HG SER A 3 7.321 0.997 -3.329 1.00 50.31 H new ATOM 60 N ILE A 4 7.700 -4.333 -5.005 1.00 33.34 N ATOM 61 CA ILE A 4 8.611 -5.453 -5.201 1.00 64.50 C ATOM 62 C ILE A 4 8.912 -5.665 -6.681 1.00 54.11 C ATOM 63 O ILE A 4 8.175 -6.358 -7.383 1.00 73.22 O ATOM 64 CB ILE A 4 8.037 -6.756 -4.614 1.00 61.40 C ATOM 65 CG1 ILE A 4 6.594 -6.959 -5.080 1.00 13.41 C ATOM 66 CG2 ILE A 4 8.110 -6.730 -3.095 1.00 22.13 C ATOM 67 CD1 ILE A 4 5.568 -6.340 -4.156 1.00 43.41 C ATOM 0 H ILE A 4 6.785 -4.452 -5.440 1.00 33.34 H new ATOM 0 HA ILE A 4 9.534 -5.204 -4.677 1.00 64.50 H new ATOM 0 HB ILE A 4 8.636 -7.593 -4.973 1.00 61.40 H new ATOM 0 HG12 ILE A 4 6.479 -6.532 -6.076 1.00 13.41 H new ATOM 0 HG13 ILE A 4 6.396 -8.027 -5.167 1.00 13.41 H new ATOM 0 HG21 ILE A 4 7.701 -7.658 -2.695 1.00 22.13 H new ATOM 0 HG22 ILE A 4 9.149 -6.627 -2.782 1.00 22.13 H new ATOM 0 HG23 ILE A 4 7.533 -5.886 -2.717 1.00 22.13 H new ATOM 0 HD11 ILE A 4 4.568 -6.523 -4.548 1.00 43.41 H new ATOM 0 HD12 ILE A 4 5.656 -6.785 -3.165 1.00 43.41 H new ATOM 0 HD13 ILE A 4 5.740 -5.266 -4.088 1.00 43.41 H new ATOM 79 N THR A 5 10.001 -5.064 -7.150 1.00 53.23 N ATOM 80 CA THR A 5 10.400 -5.186 -8.547 1.00 32.24 C ATOM 81 C THR A 5 10.520 -6.649 -8.958 1.00 33.22 C ATOM 82 O THR A 5 9.648 -7.186 -9.642 1.00 62.54 O ATOM 83 CB THR A 5 11.742 -4.479 -8.811 1.00 41.33 C ATOM 84 OG1 THR A 5 12.440 -5.134 -9.877 1.00 14.15 O ATOM 85 CG2 THR A 5 12.607 -4.473 -7.560 1.00 30.11 C ATOM 0 H THR A 5 10.623 -4.488 -6.583 1.00 53.23 H new ATOM 0 HA THR A 5 9.622 -4.707 -9.141 1.00 32.24 H new ATOM 0 HB THR A 5 11.534 -3.447 -9.094 1.00 41.33 H new ATOM 0 HG1 THR A 5 13.225 -5.597 -9.518 1.00 14.15 H new ATOM 0 HG21 THR A 5 13.550 -3.968 -7.772 1.00 30.11 H new ATOM 0 HG22 THR A 5 12.086 -3.948 -6.760 1.00 30.11 H new ATOM 0 HG23 THR A 5 12.807 -5.499 -7.251 1.00 30.11 H new ATOM 93 N THR A 6 11.605 -7.291 -8.536 1.00 12.13 N ATOM 94 CA THR A 6 11.839 -8.692 -8.861 1.00 31.24 C ATOM 95 C THR A 6 11.718 -9.572 -7.621 1.00 41.53 C ATOM 96 O THR A 6 11.321 -10.734 -7.710 1.00 4.10 O ATOM 97 CB THR A 6 13.230 -8.898 -9.489 1.00 22.43 C ATOM 98 OG1 THR A 6 13.151 -8.757 -10.912 1.00 22.15 O ATOM 99 CG2 THR A 6 13.783 -10.272 -9.140 1.00 60.24 C ATOM 0 H THR A 6 12.336 -6.862 -7.968 1.00 12.13 H new ATOM 0 HA THR A 6 11.076 -8.981 -9.584 1.00 31.24 H new ATOM 0 HB THR A 6 13.902 -8.140 -9.086 1.00 22.43 H new ATOM 0 HG1 THR A 6 14.040 -8.888 -11.304 1.00 22.15 H new ATOM 0 HG21 THR A 6 14.766 -10.395 -9.594 1.00 60.24 H new ATOM 0 HG22 THR A 6 13.869 -10.365 -8.057 1.00 60.24 H new ATOM 0 HG23 THR A 6 13.110 -11.042 -9.518 1.00 60.24 H new ATOM 107 N ILE A 7 12.061 -9.010 -6.467 1.00 45.22 N ATOM 108 CA ILE A 7 11.989 -9.743 -5.210 1.00 22.33 C ATOM 109 C ILE A 7 10.620 -10.388 -5.028 1.00 35.45 C ATOM 110 O ILE A 7 10.470 -11.350 -4.273 1.00 74.22 O ATOM 111 CB ILE A 7 12.277 -8.827 -4.006 1.00 13.31 C ATOM 112 CG1 ILE A 7 12.871 -9.636 -2.851 1.00 72.03 C ATOM 113 CG2 ILE A 7 11.005 -8.118 -3.564 1.00 71.30 C ATOM 114 CD1 ILE A 7 13.558 -8.784 -1.807 1.00 65.34 C ATOM 0 H ILE A 7 12.392 -8.049 -6.377 1.00 45.22 H new ATOM 0 HA ILE A 7 12.752 -10.521 -5.254 1.00 22.33 H new ATOM 0 HB ILE A 7 13.004 -8.073 -4.308 1.00 13.31 H new ATOM 0 HG12 ILE A 7 12.077 -10.210 -2.374 1.00 72.03 H new ATOM 0 HG13 ILE A 7 13.587 -10.354 -3.251 1.00 72.03 H new ATOM 0 HG21 ILE A 7 11.224 -7.474 -2.712 1.00 71.30 H new ATOM 0 HG22 ILE A 7 10.621 -7.514 -4.386 1.00 71.30 H new ATOM 0 HG23 ILE A 7 10.257 -8.857 -3.277 1.00 71.30 H new ATOM 0 HD11 ILE A 7 13.955 -9.424 -1.019 1.00 65.34 H new ATOM 0 HD12 ILE A 7 14.374 -8.229 -2.270 1.00 65.34 H new ATOM 0 HD13 ILE A 7 12.840 -8.084 -1.379 1.00 65.34 H new ATOM 126 N HIS A 8 9.622 -9.854 -5.725 1.00 1.31 N ATOM 127 CA HIS A 8 8.264 -10.379 -5.642 1.00 51.12 C ATOM 128 C HIS A 8 8.263 -11.901 -5.746 1.00 33.13 C ATOM 129 O HIS A 8 7.395 -12.570 -5.187 1.00 55.00 O ATOM 130 CB HIS A 8 7.395 -9.780 -6.748 1.00 73.25 C ATOM 131 CG HIS A 8 5.933 -10.059 -6.579 1.00 10.23 C ATOM 132 ND1 HIS A 8 4.987 -9.717 -7.522 1.00 1.20 N ATOM 133 CD2 HIS A 8 5.256 -10.652 -5.568 1.00 24.33 C ATOM 134 CE1 HIS A 8 3.792 -10.086 -7.098 1.00 32.23 C ATOM 135 NE2 HIS A 8 3.928 -10.657 -5.914 1.00 53.23 N ATOM 0 H HIS A 8 9.728 -9.058 -6.354 1.00 1.31 H new ATOM 0 HA HIS A 8 7.851 -10.098 -4.673 1.00 51.12 H new ATOM 0 HB2 HIS A 8 7.550 -8.701 -6.776 1.00 73.25 H new ATOM 0 HB3 HIS A 8 7.723 -10.174 -7.710 1.00 73.25 H new ATOM 0 HD2 HIS A 8 5.682 -11.048 -4.658 1.00 24.33 H new ATOM 0 HE1 HIS A 8 2.862 -9.945 -7.629 1.00 32.23 H new ATOM 0 HE2 HIS A 8 3.169 -11.039 -5.349 1.00 53.23 H new ATOM 143 N ASN A 9 9.241 -12.441 -6.465 1.00 62.21 N ATOM 144 CA ASN A 9 9.352 -13.885 -6.643 1.00 11.51 C ATOM 145 C ASN A 9 9.691 -14.571 -5.323 1.00 52.22 C ATOM 146 O ASN A 9 9.076 -15.573 -4.956 1.00 61.21 O ATOM 147 CB ASN A 9 10.420 -14.210 -7.689 1.00 0.11 C ATOM 148 CG ASN A 9 9.906 -14.055 -9.107 1.00 64.04 C ATOM 149 OD1 ASN A 9 8.841 -13.481 -9.334 1.00 70.44 O ATOM 150 ND2 ASN A 9 10.664 -14.568 -10.070 1.00 51.31 N ATOM 0 H ASN A 9 9.968 -11.901 -6.934 1.00 62.21 H new ATOM 0 HA ASN A 9 8.388 -14.259 -6.989 1.00 11.51 H new ATOM 0 HB2 ASN A 9 11.279 -13.555 -7.543 1.00 0.11 H new ATOM 0 HB3 ASN A 9 10.770 -15.232 -7.542 1.00 0.11 H new ATOM 0 HD21 ASN A 9 10.370 -14.494 -11.044 1.00 51.31 H new ATOM 0 HD22 ASN A 9 11.540 -15.035 -9.835 1.00 51.31 H new ATOM 157 N LEU A 10 10.672 -14.024 -4.614 1.00 30.44 N ATOM 158 CA LEU A 10 11.093 -14.583 -3.333 1.00 41.04 C ATOM 159 C LEU A 10 9.992 -14.438 -2.288 1.00 22.44 C ATOM 160 O LEU A 10 10.044 -15.060 -1.226 1.00 5.51 O ATOM 161 CB LEU A 10 12.368 -13.891 -2.847 1.00 71.34 C ATOM 162 CG LEU A 10 12.744 -14.129 -1.385 1.00 5.34 C ATOM 163 CD1 LEU A 10 12.973 -15.610 -1.126 1.00 1.32 C ATOM 164 CD2 LEU A 10 13.982 -13.324 -1.015 1.00 13.51 C ATOM 0 H LEU A 10 11.191 -13.195 -4.903 1.00 30.44 H new ATOM 0 HA LEU A 10 11.295 -15.645 -3.476 1.00 41.04 H new ATOM 0 HB2 LEU A 10 13.197 -14.220 -3.473 1.00 71.34 H new ATOM 0 HB3 LEU A 10 12.257 -12.818 -3.003 1.00 71.34 H new ATOM 0 HG LEU A 10 11.917 -13.796 -0.759 1.00 5.34 H new ATOM 0 HD11 LEU A 10 13.240 -15.759 -0.080 1.00 1.32 H new ATOM 0 HD12 LEU A 10 12.062 -16.164 -1.351 1.00 1.32 H new ATOM 0 HD13 LEU A 10 13.782 -15.970 -1.762 1.00 1.32 H new ATOM 0 HD21 LEU A 10 14.235 -13.506 0.029 1.00 13.51 H new ATOM 0 HD22 LEU A 10 14.816 -13.627 -1.649 1.00 13.51 H new ATOM 0 HD23 LEU A 10 13.783 -12.262 -1.161 1.00 13.51 H new ATOM 176 N PHE A 11 8.995 -13.616 -2.596 1.00 32.11 N ATOM 177 CA PHE A 11 7.880 -13.391 -1.683 1.00 51.32 C ATOM 178 C PHE A 11 6.663 -14.212 -2.099 1.00 14.44 C ATOM 179 O PHE A 11 5.958 -14.766 -1.255 1.00 73.54 O ATOM 180 CB PHE A 11 7.518 -11.905 -1.644 1.00 12.41 C ATOM 181 CG PHE A 11 8.394 -11.098 -0.729 1.00 20.13 C ATOM 182 CD1 PHE A 11 8.078 -10.964 0.614 1.00 41.33 C ATOM 183 CD2 PHE A 11 9.534 -10.475 -1.210 1.00 52.25 C ATOM 184 CE1 PHE A 11 8.882 -10.221 1.458 1.00 63.42 C ATOM 185 CE2 PHE A 11 10.342 -9.732 -0.371 1.00 41.40 C ATOM 186 CZ PHE A 11 10.016 -9.606 0.965 1.00 4.31 C ATOM 0 H PHE A 11 8.936 -13.094 -3.471 1.00 32.11 H new ATOM 0 HA PHE A 11 8.188 -13.709 -0.687 1.00 51.32 H new ATOM 0 HB2 PHE A 11 7.585 -11.496 -2.652 1.00 12.41 H new ATOM 0 HB3 PHE A 11 6.481 -11.800 -1.326 1.00 12.41 H new ATOM 0 HD1 PHE A 11 7.194 -11.445 1.005 1.00 41.33 H new ATOM 0 HD2 PHE A 11 9.794 -10.571 -2.254 1.00 52.25 H new ATOM 0 HE1 PHE A 11 8.624 -10.122 2.502 1.00 63.42 H new ATOM 0 HE2 PHE A 11 11.227 -9.250 -0.759 1.00 41.40 H new ATOM 0 HZ PHE A 11 10.647 -9.027 1.623 1.00 4.31 H new ATOM 196 N ARG A 12 6.422 -14.283 -3.404 1.00 30.23 N ATOM 197 CA ARG A 12 5.289 -15.034 -3.932 1.00 24.23 C ATOM 198 C ARG A 12 5.223 -16.426 -3.311 1.00 22.52 C ATOM 199 O ARG A 12 4.156 -17.036 -3.238 1.00 11.22 O ATOM 200 CB ARG A 12 5.390 -15.147 -5.454 1.00 22.21 C ATOM 201 CG ARG A 12 6.177 -16.360 -5.924 1.00 4.52 C ATOM 202 CD ARG A 12 6.696 -16.172 -7.341 1.00 3.31 C ATOM 203 NE ARG A 12 6.108 -17.131 -8.271 1.00 75.40 N ATOM 204 CZ ARG A 12 6.514 -18.391 -8.383 1.00 4.11 C ATOM 205 NH1 ARG A 12 7.506 -18.840 -7.626 1.00 62.44 N ATOM 206 NH2 ARG A 12 5.929 -19.204 -9.253 1.00 15.13 N ATOM 0 H ARG A 12 6.996 -13.830 -4.115 1.00 30.23 H new ATOM 0 HA ARG A 12 4.377 -14.496 -3.674 1.00 24.23 H new ATOM 0 HB2 ARG A 12 4.385 -15.191 -5.874 1.00 22.21 H new ATOM 0 HB3 ARG A 12 5.860 -14.245 -5.846 1.00 22.21 H new ATOM 0 HG2 ARG A 12 7.015 -16.536 -5.249 1.00 4.52 H new ATOM 0 HG3 ARG A 12 5.543 -17.245 -5.882 1.00 4.52 H new ATOM 0 HD2 ARG A 12 6.474 -15.159 -7.677 1.00 3.31 H new ATOM 0 HD3 ARG A 12 7.781 -16.280 -7.347 1.00 3.31 H new ATOM 0 HE ARG A 12 5.343 -16.816 -8.868 1.00 75.40 H new ATOM 0 HH11 ARG A 12 7.959 -18.218 -6.956 1.00 62.44 H new ATOM 0 HH12 ARG A 12 7.816 -19.808 -7.713 1.00 62.44 H new ATOM 0 HH21 ARG A 12 5.166 -18.862 -9.837 1.00 15.13 H new ATOM 0 HH22 ARG A 12 6.242 -20.171 -9.338 1.00 15.13 H new ATOM 220 N LYS A 13 6.371 -16.925 -2.865 1.00 4.11 N ATOM 221 CA LYS A 13 6.445 -18.245 -2.249 1.00 45.45 C ATOM 222 C LYS A 13 6.677 -18.132 -0.746 1.00 15.40 C ATOM 223 O LYS A 13 6.107 -18.891 0.039 1.00 54.11 O ATOM 224 CB LYS A 13 7.568 -19.066 -2.888 1.00 51.34 C ATOM 225 CG LYS A 13 7.354 -20.566 -2.793 1.00 32.32 C ATOM 226 CD LYS A 13 8.650 -21.296 -2.482 1.00 11.23 C ATOM 227 CE LYS A 13 8.856 -22.485 -3.408 1.00 5.34 C ATOM 228 NZ LYS A 13 9.675 -22.125 -4.599 1.00 13.44 N ATOM 0 H LYS A 13 7.264 -16.435 -2.919 1.00 4.11 H new ATOM 0 HA LYS A 13 5.493 -18.750 -2.415 1.00 45.45 H new ATOM 0 HB2 LYS A 13 7.659 -18.786 -3.938 1.00 51.34 H new ATOM 0 HB3 LYS A 13 8.512 -18.811 -2.407 1.00 51.34 H new ATOM 0 HG2 LYS A 13 6.619 -20.781 -2.017 1.00 32.32 H new ATOM 0 HG3 LYS A 13 6.943 -20.936 -3.732 1.00 32.32 H new ATOM 0 HD2 LYS A 13 9.489 -20.607 -2.580 1.00 11.23 H new ATOM 0 HD3 LYS A 13 8.637 -21.637 -1.447 1.00 11.23 H new ATOM 0 HE2 LYS A 13 9.345 -23.291 -2.861 1.00 5.34 H new ATOM 0 HE3 LYS A 13 7.887 -22.863 -3.734 1.00 5.34 H new ATOM 0 HZ1 LYS A 13 9.793 -22.962 -5.205 1.00 13.44 H new ATOM 0 HZ2 LYS A 13 9.196 -21.374 -5.135 1.00 13.44 H new ATOM 0 HZ3 LYS A 13 10.609 -21.788 -4.289 1.00 13.44 H new ATOM 242 N LEU A 14 7.514 -17.179 -0.351 1.00 20.22 N ATOM 243 CA LEU A 14 7.819 -16.966 1.060 1.00 41.43 C ATOM 244 C LEU A 14 6.584 -16.489 1.818 1.00 44.32 C ATOM 245 O LEU A 14 6.230 -17.041 2.860 1.00 73.12 O ATOM 246 CB LEU A 14 8.949 -15.945 1.209 1.00 72.14 C ATOM 247 CG LEU A 14 9.243 -15.473 2.633 1.00 45.02 C ATOM 248 CD1 LEU A 14 8.299 -14.349 3.029 1.00 41.44 C ATOM 249 CD2 LEU A 14 9.135 -16.633 3.612 1.00 1.42 C ATOM 0 H LEU A 14 7.993 -16.542 -0.987 1.00 20.22 H new ATOM 0 HA LEU A 14 8.139 -17.917 1.485 1.00 41.43 H new ATOM 0 HB2 LEU A 14 9.860 -16.378 0.796 1.00 72.14 H new ATOM 0 HB3 LEU A 14 8.706 -15.073 0.601 1.00 72.14 H new ATOM 0 HG LEU A 14 10.263 -15.090 2.665 1.00 45.02 H new ATOM 0 HD11 LEU A 14 8.524 -14.026 4.046 1.00 41.44 H new ATOM 0 HD12 LEU A 14 8.426 -13.509 2.345 1.00 41.44 H new ATOM 0 HD13 LEU A 14 7.270 -14.704 2.980 1.00 41.44 H new ATOM 0 HD21 LEU A 14 9.347 -16.279 4.621 1.00 1.42 H new ATOM 0 HD22 LEU A 14 8.127 -17.046 3.577 1.00 1.42 H new ATOM 0 HD23 LEU A 14 9.853 -17.406 3.340 1.00 1.42 H new ATOM 261 N THR A 15 5.931 -15.460 1.287 1.00 51.22 N ATOM 262 CA THR A 15 4.735 -14.909 1.912 1.00 22.01 C ATOM 263 C THR A 15 3.480 -15.307 1.144 1.00 21.32 C ATOM 264 O THR A 15 2.456 -14.627 1.213 1.00 32.01 O ATOM 265 CB THR A 15 4.804 -13.373 1.999 1.00 10.35 C ATOM 266 OG1 THR A 15 3.656 -12.870 2.693 1.00 44.45 O ATOM 267 CG2 THR A 15 4.876 -12.754 0.611 1.00 31.34 C ATOM 0 H THR A 15 6.210 -14.991 0.425 1.00 51.22 H new ATOM 0 HA THR A 15 4.687 -15.321 2.920 1.00 22.01 H new ATOM 0 HB THR A 15 5.707 -13.102 2.546 1.00 10.35 H new ATOM 0 HG1 THR A 15 2.841 -13.182 2.246 1.00 44.45 H new ATOM 0 HG21 THR A 15 4.924 -11.669 0.699 1.00 31.34 H new ATOM 0 HG22 THR A 15 5.766 -13.116 0.097 1.00 31.34 H new ATOM 0 HG23 THR A 15 3.989 -13.033 0.042 1.00 31.34 H new ATOM 275 N HIS A 16 3.565 -16.414 0.413 1.00 65.02 N ATOM 276 CA HIS A 16 2.435 -16.904 -0.368 1.00 12.33 C ATOM 277 C HIS A 16 1.178 -16.993 0.493 1.00 24.13 C ATOM 278 O HIS A 16 0.060 -16.879 -0.009 1.00 44.34 O ATOM 279 CB HIS A 16 2.756 -18.274 -0.966 1.00 11.24 C ATOM 280 CG HIS A 16 2.660 -19.396 0.022 1.00 40.31 C ATOM 281 ND1 HIS A 16 3.494 -19.511 1.114 1.00 43.42 N ATOM 282 CD2 HIS A 16 1.820 -20.456 0.079 1.00 42.32 C ATOM 283 CE1 HIS A 16 3.173 -20.594 1.799 1.00 40.44 C ATOM 284 NE2 HIS A 16 2.160 -21.185 1.192 1.00 53.12 N ATOM 0 H HIS A 16 4.405 -16.989 0.345 1.00 65.02 H new ATOM 0 HA HIS A 16 2.251 -16.198 -1.177 1.00 12.33 H new ATOM 0 HB2 HIS A 16 2.073 -18.469 -1.793 1.00 11.24 H new ATOM 0 HB3 HIS A 16 3.763 -18.253 -1.382 1.00 11.24 H new ATOM 0 HD1 HIS A 16 4.242 -18.861 1.355 1.00 43.42 H new ATOM 0 HD2 HIS A 16 1.030 -20.686 -0.620 1.00 42.32 H new ATOM 0 HE1 HIS A 16 3.657 -20.937 2.702 1.00 40.44 H new ATOM 292 N ARG A 17 1.370 -17.199 1.792 1.00 4.11 N ATOM 293 CA ARG A 17 0.253 -17.306 2.722 1.00 13.32 C ATOM 294 C ARG A 17 -0.533 -15.999 2.780 1.00 74.12 C ATOM 295 O ARG A 17 -1.735 -15.996 3.052 1.00 62.34 O ATOM 296 CB ARG A 17 0.757 -17.672 4.119 1.00 2.22 C ATOM 297 CG ARG A 17 -0.307 -17.562 5.199 1.00 22.31 C ATOM 298 CD ARG A 17 -0.110 -16.318 6.051 1.00 60.11 C ATOM 299 NE ARG A 17 -1.369 -15.624 6.305 1.00 54.54 N ATOM 300 CZ ARG A 17 -1.443 -14.381 6.769 1.00 21.32 C ATOM 301 NH1 ARG A 17 -0.335 -13.701 7.029 1.00 12.51 N ATOM 302 NH2 ARG A 17 -2.626 -13.817 6.974 1.00 33.33 N ATOM 0 H ARG A 17 2.289 -17.295 2.224 1.00 4.11 H new ATOM 0 HA ARG A 17 -0.410 -18.094 2.365 1.00 13.32 H new ATOM 0 HB2 ARG A 17 1.141 -18.692 4.102 1.00 2.22 H new ATOM 0 HB3 ARG A 17 1.593 -17.021 4.377 1.00 2.22 H new ATOM 0 HG2 ARG A 17 -1.294 -17.535 4.737 1.00 22.31 H new ATOM 0 HG3 ARG A 17 -0.276 -18.448 5.834 1.00 22.31 H new ATOM 0 HD2 ARG A 17 0.348 -16.597 7.000 1.00 60.11 H new ATOM 0 HD3 ARG A 17 0.582 -15.641 5.550 1.00 60.11 H new ATOM 0 HE ARG A 17 -2.240 -16.121 6.116 1.00 54.54 H new ATOM 0 HH11 ARG A 17 0.576 -14.132 6.873 1.00 12.51 H new ATOM 0 HH12 ARG A 17 -0.394 -12.747 7.385 1.00 12.51 H new ATOM 0 HH21 ARG A 17 -3.480 -14.338 6.775 1.00 33.33 H new ATOM 0 HH22 ARG A 17 -2.681 -12.863 7.330 1.00 33.33 H new ATOM 316 N LEU A 18 0.152 -14.891 2.523 1.00 41.31 N ATOM 317 CA LEU A 18 -0.481 -13.577 2.546 1.00 53.33 C ATOM 318 C LEU A 18 -0.717 -13.061 1.130 1.00 62.03 C ATOM 319 O LEU A 18 -1.765 -12.487 0.833 1.00 4.41 O ATOM 320 CB LEU A 18 0.384 -12.585 3.325 1.00 45.14 C ATOM 321 CG LEU A 18 0.234 -11.114 2.936 1.00 4.41 C ATOM 322 CD1 LEU A 18 -1.205 -10.657 3.119 1.00 23.31 C ATOM 323 CD2 LEU A 18 1.179 -10.247 3.756 1.00 40.44 C ATOM 0 H LEU A 18 1.146 -14.876 2.296 1.00 41.31 H new ATOM 0 HA LEU A 18 -1.446 -13.675 3.043 1.00 53.33 H new ATOM 0 HB2 LEU A 18 0.151 -12.685 4.385 1.00 45.14 H new ATOM 0 HB3 LEU A 18 1.429 -12.868 3.200 1.00 45.14 H new ATOM 0 HG LEU A 18 0.496 -11.008 1.883 1.00 4.41 H new ATOM 0 HD11 LEU A 18 -1.292 -9.608 2.837 1.00 23.31 H new ATOM 0 HD12 LEU A 18 -1.861 -11.258 2.488 1.00 23.31 H new ATOM 0 HD13 LEU A 18 -1.495 -10.778 4.163 1.00 23.31 H new ATOM 0 HD21 LEU A 18 1.059 -9.203 3.466 1.00 40.44 H new ATOM 0 HD22 LEU A 18 0.948 -10.358 4.815 1.00 40.44 H new ATOM 0 HD23 LEU A 18 2.208 -10.558 3.574 1.00 40.44 H new ATOM 335 N PHE A 19 0.264 -13.272 0.258 1.00 10.31 N ATOM 336 CA PHE A 19 0.163 -12.829 -1.128 1.00 23.32 C ATOM 337 C PHE A 19 -0.333 -13.960 -2.025 1.00 0.52 C ATOM 338 O PHE A 19 -0.010 -14.012 -3.212 1.00 11.33 O ATOM 339 CB PHE A 19 1.520 -12.327 -1.625 1.00 3.11 C ATOM 340 CG PHE A 19 1.495 -10.901 -2.098 1.00 23.44 C ATOM 341 CD1 PHE A 19 0.602 -10.498 -3.077 1.00 42.00 C ATOM 342 CD2 PHE A 19 2.365 -9.965 -1.563 1.00 24.02 C ATOM 343 CE1 PHE A 19 0.576 -9.187 -3.514 1.00 43.10 C ATOM 344 CE2 PHE A 19 2.344 -8.653 -1.995 1.00 52.45 C ATOM 345 CZ PHE A 19 1.449 -8.263 -2.973 1.00 61.31 C ATOM 0 H PHE A 19 1.137 -13.747 0.487 1.00 10.31 H new ATOM 0 HA PHE A 19 -0.557 -12.012 -1.171 1.00 23.32 H new ATOM 0 HB2 PHE A 19 2.250 -12.422 -0.821 1.00 3.11 H new ATOM 0 HB3 PHE A 19 1.858 -12.966 -2.441 1.00 3.11 H new ATOM 0 HD1 PHE A 19 -0.082 -11.217 -3.504 1.00 42.00 H new ATOM 0 HD2 PHE A 19 3.068 -10.264 -0.799 1.00 24.02 H new ATOM 0 HE1 PHE A 19 -0.126 -8.885 -4.277 1.00 43.10 H new ATOM 0 HE2 PHE A 19 3.027 -7.933 -1.569 1.00 52.45 H new ATOM 0 HZ PHE A 19 1.432 -7.238 -3.314 1.00 61.31 H new ATOM 355 N ARG A 20 -1.119 -14.863 -1.448 1.00 52.32 N ATOM 356 CA ARG A 20 -1.659 -15.993 -2.194 1.00 62.20 C ATOM 357 C ARG A 20 -2.347 -15.523 -3.472 1.00 45.23 C ATOM 358 O ARG A 20 -2.362 -16.233 -4.478 1.00 44.41 O ATOM 359 CB ARG A 20 -2.648 -16.777 -1.329 1.00 3.10 C ATOM 360 CG ARG A 20 -3.984 -16.077 -1.145 1.00 52.35 C ATOM 361 CD ARG A 20 -4.775 -16.678 0.006 1.00 4.23 C ATOM 362 NE ARG A 20 -5.498 -17.881 -0.395 1.00 64.54 N ATOM 363 CZ ARG A 20 -6.106 -18.694 0.462 1.00 52.53 C ATOM 364 NH1 ARG A 20 -6.079 -18.432 1.761 1.00 15.12 N ATOM 365 NH2 ARG A 20 -6.744 -19.770 0.019 1.00 1.22 N ATOM 0 H ARG A 20 -1.396 -14.834 -0.467 1.00 52.32 H new ATOM 0 HA ARG A 20 -0.829 -16.645 -2.467 1.00 62.20 H new ATOM 0 HB2 ARG A 20 -2.819 -17.754 -1.782 1.00 3.10 H new ATOM 0 HB3 ARG A 20 -2.202 -16.953 -0.350 1.00 3.10 H new ATOM 0 HG2 ARG A 20 -3.817 -15.016 -0.958 1.00 52.35 H new ATOM 0 HG3 ARG A 20 -4.564 -16.151 -2.065 1.00 52.35 H new ATOM 0 HD2 ARG A 20 -4.097 -16.919 0.825 1.00 4.23 H new ATOM 0 HD3 ARG A 20 -5.482 -15.940 0.384 1.00 4.23 H new ATOM 0 HE ARG A 20 -5.539 -18.110 -1.388 1.00 64.54 H new ATOM 0 HH11 ARG A 20 -5.591 -17.605 2.104 1.00 15.12 H new ATOM 0 HH12 ARG A 20 -6.546 -19.057 2.417 1.00 15.12 H new ATOM 0 HH21 ARG A 20 -6.768 -19.973 -0.980 1.00 1.22 H new ATOM 0 HH22 ARG A 20 -7.210 -20.394 0.678 1.00 1.22 H new ATOM 379 N ARG A 21 -2.915 -14.322 -3.425 1.00 62.40 N ATOM 380 CA ARG A 21 -3.606 -13.758 -4.578 1.00 65.13 C ATOM 381 C ARG A 21 -2.609 -13.310 -5.643 1.00 62.34 C ATOM 382 O ARG A 21 -2.541 -13.890 -6.727 1.00 72.51 O ATOM 383 CB ARG A 21 -4.476 -12.575 -4.150 1.00 30.32 C ATOM 384 CG ARG A 21 -3.677 -11.363 -3.698 1.00 75.44 C ATOM 385 CD ARG A 21 -4.584 -10.181 -3.393 1.00 20.33 C ATOM 386 NE ARG A 21 -5.365 -9.775 -4.558 1.00 11.12 N ATOM 387 CZ ARG A 21 -4.879 -9.032 -5.546 1.00 0.33 C ATOM 388 NH1 ARG A 21 -3.620 -8.616 -5.510 1.00 34.33 N ATOM 389 NH2 ARG A 21 -5.652 -8.703 -6.573 1.00 33.03 N ATOM 0 H ARG A 21 -2.910 -13.721 -2.601 1.00 62.40 H new ATOM 0 HA ARG A 21 -4.243 -14.534 -5.003 1.00 65.13 H new ATOM 0 HB2 ARG A 21 -5.117 -12.287 -4.983 1.00 30.32 H new ATOM 0 HB3 ARG A 21 -5.131 -12.891 -3.338 1.00 30.32 H new ATOM 0 HG2 ARG A 21 -3.098 -11.618 -2.810 1.00 75.44 H new ATOM 0 HG3 ARG A 21 -2.964 -11.085 -4.474 1.00 75.44 H new ATOM 0 HD2 ARG A 21 -5.259 -10.443 -2.578 1.00 20.33 H new ATOM 0 HD3 ARG A 21 -3.981 -9.340 -3.050 1.00 20.33 H new ATOM 0 HE ARG A 21 -6.337 -10.079 -4.616 1.00 11.12 H new ATOM 0 HH11 ARG A 21 -3.022 -8.867 -4.722 1.00 34.33 H new ATOM 0 HH12 ARG A 21 -3.249 -8.046 -6.270 1.00 34.33 H new ATOM 0 HH21 ARG A 21 -6.621 -9.021 -6.604 1.00 33.03 H new ATOM 0 HH22 ARG A 21 -5.277 -8.132 -7.331 1.00 33.03 H new TER 403 ARG A 21