USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 265 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 Set 1.1: A 2 TYR OH : rot -15:sc= -4.53! USER MOD Set 1.2: A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ -171:sc= -0.0369 (180deg=-0.264) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -2.77 K(o=-2.8,f=-7.1!) USER MOD Single : A 9 ASN : amide:sc=-0.00632 X(o=-0.0063,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= 0.0028 K(o=0.0028,f=-1.4) USER MOD Single : A 22 ASN : amide:sc= -0.0596 X(o=-0.06,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.690 -0.491 2.325 1.00 4.01 N ATOM 2 CA LYS A 1 1.961 -0.705 1.081 1.00 64.14 C ATOM 3 C LYS A 1 2.690 -1.705 0.188 1.00 31.14 C ATOM 4 O LYS A 1 3.188 -1.350 -0.880 1.00 71.33 O ATOM 5 CB LYS A 1 1.780 0.620 0.337 1.00 2.32 C ATOM 6 CG LYS A 1 1.170 1.718 1.191 1.00 13.11 C ATOM 7 CD LYS A 1 2.236 2.635 1.766 1.00 11.22 C ATOM 8 CE LYS A 1 2.407 3.889 0.922 1.00 12.14 C ATOM 9 NZ LYS A 1 1.830 5.089 1.589 1.00 2.33 N ATOM 0 H1 LYS A 1 2.106 0.070 2.978 1.00 4.01 H new ATOM 0 H2 LYS A 1 2.911 -1.409 2.760 1.00 4.01 H new ATOM 0 H3 LYS A 1 3.574 0.019 2.126 1.00 4.01 H new ATOM 0 HA LYS A 1 0.981 -1.112 1.329 1.00 64.14 H new ATOM 0 HB2 LYS A 1 2.749 0.955 -0.033 1.00 2.32 H new ATOM 0 HB3 LYS A 1 1.146 0.454 -0.534 1.00 2.32 H new ATOM 0 HG2 LYS A 1 0.472 2.302 0.591 1.00 13.11 H new ATOM 0 HG3 LYS A 1 0.596 1.272 2.003 1.00 13.11 H new ATOM 0 HD2 LYS A 1 1.966 2.915 2.784 1.00 11.22 H new ATOM 0 HD3 LYS A 1 3.185 2.101 1.823 1.00 11.22 H new ATOM 0 HE2 LYS A 1 3.467 4.055 0.729 1.00 12.14 H new ATOM 0 HE3 LYS A 1 1.926 3.744 -0.045 1.00 12.14 H new ATOM 0 HZ1 LYS A 1 1.967 5.923 0.982 1.00 2.33 H new ATOM 0 HZ2 LYS A 1 0.813 4.941 1.751 1.00 2.33 H new ATOM 0 HZ3 LYS A 1 2.307 5.242 2.501 1.00 2.33 H new ATOM 23 N TYR A 2 2.747 -2.955 0.633 1.00 30.40 N ATOM 24 CA TYR A 2 3.415 -4.006 -0.125 1.00 64.40 C ATOM 25 C TYR A 2 2.730 -4.228 -1.470 1.00 1.10 C ATOM 26 O TYR A 2 3.301 -4.832 -2.377 1.00 70.40 O ATOM 27 CB TYR A 2 3.429 -5.311 0.674 1.00 51.30 C ATOM 28 CG TYR A 2 4.551 -6.247 0.286 1.00 51.11 C ATOM 29 CD1 TYR A 2 4.337 -7.616 0.188 1.00 74.33 C ATOM 30 CD2 TYR A 2 5.825 -5.763 0.019 1.00 44.45 C ATOM 31 CE1 TYR A 2 5.359 -8.476 -0.166 1.00 12.22 C ATOM 32 CE2 TYR A 2 6.853 -6.614 -0.337 1.00 61.41 C ATOM 33 CZ TYR A 2 6.615 -7.970 -0.428 1.00 20.03 C ATOM 34 OH TYR A 2 7.637 -8.822 -0.780 1.00 55.03 O ATOM 0 H TYR A 2 2.339 -3.265 1.515 1.00 30.40 H new ATOM 0 HA TYR A 2 4.442 -3.689 -0.308 1.00 64.40 H new ATOM 0 HB2 TYR A 2 3.513 -5.077 1.735 1.00 51.30 H new ATOM 0 HB3 TYR A 2 2.476 -5.822 0.535 1.00 51.30 H new ATOM 0 HD1 TYR A 2 3.354 -8.015 0.392 1.00 74.33 H new ATOM 0 HD2 TYR A 2 6.015 -4.702 0.091 1.00 44.45 H new ATOM 0 HE1 TYR A 2 5.175 -9.538 -0.237 1.00 12.22 H new ATOM 0 HE2 TYR A 2 7.837 -6.220 -0.543 1.00 61.41 H new ATOM 0 HH TYR A 2 7.382 -9.744 -0.568 1.00 55.03 H new ATOM 44 N GLU A 3 1.502 -3.733 -1.590 1.00 1.12 N ATOM 45 CA GLU A 3 0.738 -3.877 -2.824 1.00 3.44 C ATOM 46 C GLU A 3 1.665 -3.924 -4.035 1.00 1.51 C ATOM 47 O GLU A 3 2.622 -3.154 -4.127 1.00 61.24 O ATOM 48 CB GLU A 3 -0.255 -2.722 -2.972 1.00 70.30 C ATOM 49 CG GLU A 3 0.407 -1.357 -3.056 1.00 74.01 C ATOM 50 CD GLU A 3 -0.567 -0.259 -3.438 1.00 73.31 C ATOM 51 OE1 GLU A 3 -0.697 0.713 -2.665 1.00 34.11 O ATOM 52 OE2 GLU A 3 -1.199 -0.372 -4.509 1.00 73.20 O ATOM 0 H GLU A 3 1.015 -3.229 -0.849 1.00 1.12 H new ATOM 0 HA GLU A 3 0.187 -4.816 -2.773 1.00 3.44 H new ATOM 0 HB2 GLU A 3 -0.854 -2.882 -3.869 1.00 70.30 H new ATOM 0 HB3 GLU A 3 -0.940 -2.732 -2.125 1.00 70.30 H new ATOM 0 HG2 GLU A 3 0.860 -1.117 -2.094 1.00 74.01 H new ATOM 0 HG3 GLU A 3 1.214 -1.393 -3.788 1.00 74.01 H new ATOM 59 N ILE A 4 1.374 -4.832 -4.960 1.00 41.42 N ATOM 60 CA ILE A 4 2.180 -4.979 -6.166 1.00 3.34 C ATOM 61 C ILE A 4 2.916 -3.684 -6.497 1.00 34.54 C ATOM 62 O ILE A 4 4.085 -3.702 -6.882 1.00 61.21 O ATOM 63 CB ILE A 4 1.317 -5.389 -7.373 1.00 64.05 C ATOM 64 CG1 ILE A 4 2.197 -5.600 -8.608 1.00 15.01 C ATOM 65 CG2 ILE A 4 0.254 -4.336 -7.647 1.00 44.42 C ATOM 66 CD1 ILE A 4 1.420 -5.625 -9.906 1.00 32.43 C ATOM 0 H ILE A 4 0.586 -5.477 -4.898 1.00 41.42 H new ATOM 0 HA ILE A 4 2.907 -5.766 -5.966 1.00 3.34 H new ATOM 0 HB ILE A 4 0.817 -6.329 -7.141 1.00 64.05 H new ATOM 0 HG12 ILE A 4 2.941 -4.805 -8.654 1.00 15.01 H new ATOM 0 HG13 ILE A 4 2.740 -6.539 -8.501 1.00 15.01 H new ATOM 0 HG21 ILE A 4 -0.348 -4.641 -8.503 1.00 44.42 H new ATOM 0 HG22 ILE A 4 -0.387 -4.230 -6.772 1.00 44.42 H new ATOM 0 HG23 ILE A 4 0.734 -3.382 -7.862 1.00 44.42 H new ATOM 0 HD11 ILE A 4 2.107 -5.778 -10.738 1.00 32.43 H new ATOM 0 HD12 ILE A 4 0.694 -6.438 -9.880 1.00 32.43 H new ATOM 0 HD13 ILE A 4 0.898 -4.677 -10.036 1.00 32.43 H new ATOM 78 N THR A 5 2.223 -2.560 -6.342 1.00 33.30 N ATOM 79 CA THR A 5 2.809 -1.256 -6.623 1.00 62.25 C ATOM 80 C THR A 5 4.271 -1.207 -6.195 1.00 2.32 C ATOM 81 O THR A 5 5.107 -0.603 -6.868 1.00 50.23 O ATOM 82 CB THR A 5 2.039 -0.128 -5.911 1.00 72.34 C ATOM 83 OG1 THR A 5 1.816 0.960 -6.816 1.00 25.45 O ATOM 84 CG2 THR A 5 2.806 0.366 -4.694 1.00 74.01 C ATOM 0 H THR A 5 1.255 -2.527 -6.023 1.00 33.30 H new ATOM 0 HA THR A 5 2.743 -1.106 -7.701 1.00 62.25 H new ATOM 0 HB THR A 5 1.080 -0.526 -5.579 1.00 72.34 H new ATOM 0 HG1 THR A 5 1.324 1.672 -6.356 1.00 25.45 H new ATOM 0 HG21 THR A 5 2.243 1.162 -4.208 1.00 74.01 H new ATOM 0 HG22 THR A 5 2.948 -0.458 -3.994 1.00 74.01 H new ATOM 0 HG23 THR A 5 3.778 0.748 -5.007 1.00 74.01 H new ATOM 92 N THR A 6 4.575 -1.846 -5.070 1.00 24.52 N ATOM 93 CA THR A 6 5.937 -1.875 -4.551 1.00 0.11 C ATOM 94 C THR A 6 6.429 -3.307 -4.377 1.00 63.11 C ATOM 95 O THR A 6 7.630 -3.549 -4.247 1.00 34.12 O ATOM 96 CB THR A 6 6.039 -1.142 -3.200 1.00 51.42 C ATOM 97 OG1 THR A 6 7.352 -0.594 -3.038 1.00 51.41 O ATOM 98 CG2 THR A 6 5.732 -2.086 -2.047 1.00 41.44 C ATOM 0 H THR A 6 3.896 -2.351 -4.500 1.00 24.52 H new ATOM 0 HA THR A 6 6.564 -1.364 -5.282 1.00 0.11 H new ATOM 0 HB THR A 6 5.306 -0.336 -3.193 1.00 51.42 H new ATOM 0 HG1 THR A 6 7.408 -0.128 -2.178 1.00 51.41 H new ATOM 0 HG21 THR A 6 5.810 -1.546 -1.104 1.00 41.44 H new ATOM 0 HG22 THR A 6 4.721 -2.479 -2.157 1.00 41.44 H new ATOM 0 HG23 THR A 6 6.444 -2.911 -2.053 1.00 41.44 H new ATOM 106 N ILE A 7 5.496 -4.253 -4.377 1.00 11.34 N ATOM 107 CA ILE A 7 5.836 -5.661 -4.221 1.00 22.44 C ATOM 108 C ILE A 7 6.824 -6.110 -5.292 1.00 70.22 C ATOM 109 O ILE A 7 7.668 -6.974 -5.051 1.00 44.51 O ATOM 110 CB ILE A 7 4.583 -6.554 -4.287 1.00 60.13 C ATOM 111 CG1 ILE A 7 4.448 -7.378 -3.005 1.00 10.52 C ATOM 112 CG2 ILE A 7 4.646 -7.465 -5.504 1.00 71.20 C ATOM 113 CD1 ILE A 7 3.014 -7.661 -2.617 1.00 14.11 C ATOM 0 H ILE A 7 4.498 -4.069 -4.483 1.00 11.34 H new ATOM 0 HA ILE A 7 6.296 -5.767 -3.239 1.00 22.44 H new ATOM 0 HB ILE A 7 3.705 -5.915 -4.380 1.00 60.13 H new ATOM 0 HG12 ILE A 7 4.975 -8.324 -3.133 1.00 10.52 H new ATOM 0 HG13 ILE A 7 4.939 -6.848 -2.189 1.00 10.52 H new ATOM 0 HG21 ILE A 7 3.754 -8.090 -5.537 1.00 71.20 H new ATOM 0 HG22 ILE A 7 4.699 -6.860 -6.409 1.00 71.20 H new ATOM 0 HG23 ILE A 7 5.531 -8.099 -5.439 1.00 71.20 H new ATOM 0 HD11 ILE A 7 2.995 -8.249 -1.699 1.00 14.11 H new ATOM 0 HD12 ILE A 7 2.488 -6.720 -2.456 1.00 14.11 H new ATOM 0 HD13 ILE A 7 2.524 -8.218 -3.415 1.00 14.11 H new ATOM 125 N HIS A 8 6.714 -5.517 -6.477 1.00 33.13 N ATOM 126 CA HIS A 8 7.599 -5.854 -7.586 1.00 21.02 C ATOM 127 C HIS A 8 9.057 -5.603 -7.213 1.00 10.13 C ATOM 128 O HIS A 8 9.966 -6.202 -7.785 1.00 21.41 O ATOM 129 CB HIS A 8 7.230 -5.039 -8.826 1.00 63.40 C ATOM 130 CG HIS A 8 7.443 -3.566 -8.660 1.00 62.22 C ATOM 131 ND1 HIS A 8 7.471 -2.944 -7.430 1.00 40.41 N ATOM 132 CD2 HIS A 8 7.641 -2.591 -9.578 1.00 61.42 C ATOM 133 CE1 HIS A 8 7.675 -1.649 -7.599 1.00 30.32 C ATOM 134 NE2 HIS A 8 7.782 -1.410 -8.893 1.00 41.42 N ATOM 0 H HIS A 8 6.021 -4.801 -6.693 1.00 33.13 H new ATOM 0 HA HIS A 8 7.476 -6.914 -7.807 1.00 21.02 H new ATOM 0 HB2 HIS A 8 7.822 -5.390 -9.671 1.00 63.40 H new ATOM 0 HB3 HIS A 8 6.184 -5.221 -9.072 1.00 63.40 H new ATOM 0 HD2 HIS A 8 7.681 -2.719 -10.650 1.00 61.42 H new ATOM 0 HE1 HIS A 8 7.743 -0.912 -6.812 1.00 30.32 H new ATOM 0 HE2 HIS A 8 7.943 -0.496 -9.315 1.00 41.42 H new ATOM 142 N ASN A 9 9.271 -4.712 -6.250 1.00 24.00 N ATOM 143 CA ASN A 9 10.619 -4.381 -5.802 1.00 1.44 C ATOM 144 C ASN A 9 11.309 -5.603 -5.203 1.00 42.32 C ATOM 145 O ASN A 9 12.538 -5.670 -5.146 1.00 12.41 O ATOM 146 CB ASN A 9 10.573 -3.251 -4.770 1.00 74.25 C ATOM 147 CG ASN A 9 11.951 -2.708 -4.445 1.00 72.24 C ATOM 148 OD1 ASN A 9 12.407 -2.784 -3.304 1.00 71.35 O ATOM 149 ND2 ASN A 9 12.621 -2.156 -5.450 1.00 51.20 N ATOM 0 H ASN A 9 8.529 -4.207 -5.765 1.00 24.00 H new ATOM 0 HA ASN A 9 11.192 -4.050 -6.668 1.00 1.44 H new ATOM 0 HB2 ASN A 9 9.947 -2.443 -5.148 1.00 74.25 H new ATOM 0 HB3 ASN A 9 10.105 -3.616 -3.856 1.00 74.25 H new ATOM 0 HD21 ASN A 9 13.553 -1.773 -5.292 1.00 51.20 H new ATOM 0 HD22 ASN A 9 12.203 -2.115 -6.380 1.00 51.20 H new ATOM 156 N LEU A 10 10.511 -6.567 -4.759 1.00 62.42 N ATOM 157 CA LEU A 10 11.044 -7.789 -4.165 1.00 44.44 C ATOM 158 C LEU A 10 11.007 -8.941 -5.164 1.00 33.11 C ATOM 159 O LEU A 10 11.720 -9.933 -5.010 1.00 74.03 O ATOM 160 CB LEU A 10 10.250 -8.159 -2.912 1.00 12.42 C ATOM 161 CG LEU A 10 10.269 -9.636 -2.517 1.00 13.32 C ATOM 162 CD1 LEU A 10 10.325 -9.783 -1.004 1.00 73.12 C ATOM 163 CD2 LEU A 10 9.051 -10.354 -3.080 1.00 0.02 C ATOM 0 H LEU A 10 9.493 -6.527 -4.799 1.00 62.42 H new ATOM 0 HA LEU A 10 12.082 -7.606 -3.888 1.00 44.44 H new ATOM 0 HB2 LEU A 10 10.636 -7.575 -2.076 1.00 12.42 H new ATOM 0 HB3 LEU A 10 9.213 -7.857 -3.061 1.00 12.42 H new ATOM 0 HG LEU A 10 11.163 -10.094 -2.939 1.00 13.32 H new ATOM 0 HD11 LEU A 10 10.338 -10.841 -0.741 1.00 73.12 H new ATOM 0 HD12 LEU A 10 11.228 -9.304 -0.625 1.00 73.12 H new ATOM 0 HD13 LEU A 10 9.449 -9.310 -0.560 1.00 73.12 H new ATOM 0 HD21 LEU A 10 9.081 -11.404 -2.789 1.00 0.02 H new ATOM 0 HD22 LEU A 10 8.144 -9.894 -2.687 1.00 0.02 H new ATOM 0 HD23 LEU A 10 9.055 -10.279 -4.167 1.00 0.02 H new ATOM 175 N PHE A 11 10.172 -8.802 -6.188 1.00 73.44 N ATOM 176 CA PHE A 11 10.042 -9.831 -7.213 1.00 72.54 C ATOM 177 C PHE A 11 11.405 -10.416 -7.573 1.00 53.44 C ATOM 178 O PHE A 11 12.271 -9.718 -8.102 1.00 31.33 O ATOM 179 CB PHE A 11 9.375 -9.254 -8.464 1.00 23.30 C ATOM 180 CG PHE A 11 7.879 -9.381 -8.458 1.00 54.21 C ATOM 181 CD1 PHE A 11 7.199 -9.666 -7.285 1.00 12.21 C ATOM 182 CD2 PHE A 11 7.152 -9.215 -9.626 1.00 33.20 C ATOM 183 CE1 PHE A 11 5.822 -9.782 -7.276 1.00 35.51 C ATOM 184 CE2 PHE A 11 5.774 -9.330 -9.623 1.00 64.30 C ATOM 185 CZ PHE A 11 5.109 -9.615 -8.447 1.00 34.51 C ATOM 0 H PHE A 11 9.575 -7.987 -6.330 1.00 73.44 H new ATOM 0 HA PHE A 11 9.418 -10.630 -6.813 1.00 72.54 H new ATOM 0 HB2 PHE A 11 9.642 -8.201 -8.556 1.00 23.30 H new ATOM 0 HB3 PHE A 11 9.771 -9.761 -9.344 1.00 23.30 H new ATOM 0 HD1 PHE A 11 7.752 -9.799 -6.367 1.00 12.21 H new ATOM 0 HD2 PHE A 11 7.667 -8.993 -10.549 1.00 33.20 H new ATOM 0 HE1 PHE A 11 5.304 -10.003 -6.354 1.00 35.51 H new ATOM 0 HE2 PHE A 11 5.218 -9.197 -10.540 1.00 64.30 H new ATOM 0 HZ PHE A 11 4.033 -9.707 -8.443 1.00 34.51 H new ATOM 195 N ARG A 12 11.587 -11.700 -7.283 1.00 11.41 N ATOM 196 CA ARG A 12 12.844 -12.378 -7.574 1.00 2.12 C ATOM 197 C ARG A 12 13.122 -12.389 -9.074 1.00 55.23 C ATOM 198 O ARG A 12 13.971 -11.645 -9.565 1.00 54.44 O ATOM 199 CB ARG A 12 12.811 -13.811 -7.040 1.00 75.12 C ATOM 200 CG ARG A 12 13.797 -14.741 -7.728 1.00 52.43 C ATOM 201 CD ARG A 12 15.201 -14.158 -7.732 1.00 65.12 C ATOM 202 NE ARG A 12 16.192 -15.115 -7.245 1.00 50.44 N ATOM 203 CZ ARG A 12 17.442 -14.786 -6.939 1.00 61.20 C ATOM 204 NH1 ARG A 12 17.852 -13.532 -7.068 1.00 1.11 N ATOM 205 NH2 ARG A 12 18.285 -15.713 -6.502 1.00 72.30 N ATOM 0 H ARG A 12 10.880 -12.292 -6.847 1.00 11.41 H new ATOM 0 HA ARG A 12 13.646 -11.831 -7.078 1.00 2.12 H new ATOM 0 HB2 ARG A 12 13.024 -13.796 -5.971 1.00 75.12 H new ATOM 0 HB3 ARG A 12 11.804 -14.211 -7.159 1.00 75.12 H new ATOM 0 HG2 ARG A 12 13.804 -15.706 -7.221 1.00 52.43 H new ATOM 0 HG3 ARG A 12 13.474 -14.922 -8.753 1.00 52.43 H new ATOM 0 HD2 ARG A 12 15.462 -13.849 -8.744 1.00 65.12 H new ATOM 0 HD3 ARG A 12 15.224 -13.264 -7.109 1.00 65.12 H new ATOM 0 HE ARG A 12 15.909 -16.089 -7.134 1.00 50.44 H new ATOM 0 HH11 ARG A 12 17.207 -12.816 -7.403 1.00 1.11 H new ATOM 0 HH12 ARG A 12 18.813 -13.283 -6.832 1.00 1.11 H new ATOM 0 HH21 ARG A 12 17.973 -16.679 -6.401 1.00 72.30 H new ATOM 0 HH22 ARG A 12 19.245 -15.460 -6.267 1.00 72.30 H new ATOM 219 N LYS A 13 12.400 -13.238 -9.798 1.00 21.12 N ATOM 220 CA LYS A 13 12.567 -13.347 -11.242 1.00 54.33 C ATOM 221 C LYS A 13 11.792 -12.248 -11.963 1.00 62.14 C ATOM 222 O LYS A 13 12.186 -11.081 -11.942 1.00 54.04 O ATOM 223 CB LYS A 13 12.097 -14.720 -11.729 1.00 0.33 C ATOM 224 CG LYS A 13 12.332 -14.953 -13.211 1.00 54.42 C ATOM 225 CD LYS A 13 13.498 -14.127 -13.728 1.00 31.03 C ATOM 226 CE LYS A 13 13.958 -14.607 -15.096 1.00 11.02 C ATOM 227 NZ LYS A 13 14.926 -13.662 -15.719 1.00 13.04 N ATOM 0 H LYS A 13 11.693 -13.861 -9.408 1.00 21.12 H new ATOM 0 HA LYS A 13 13.627 -13.231 -11.470 1.00 54.33 H new ATOM 0 HB2 LYS A 13 12.614 -15.494 -11.162 1.00 0.33 H new ATOM 0 HB3 LYS A 13 11.033 -14.827 -11.517 1.00 0.33 H new ATOM 0 HG2 LYS A 13 12.528 -16.011 -13.387 1.00 54.42 H new ATOM 0 HG3 LYS A 13 11.430 -14.699 -13.768 1.00 54.42 H new ATOM 0 HD2 LYS A 13 13.204 -13.079 -13.789 1.00 31.03 H new ATOM 0 HD3 LYS A 13 14.327 -14.185 -13.023 1.00 31.03 H new ATOM 0 HE2 LYS A 13 14.420 -15.589 -15.000 1.00 11.02 H new ATOM 0 HE3 LYS A 13 13.093 -14.724 -15.749 1.00 11.02 H new ATOM 0 HZ1 LYS A 13 15.215 -14.025 -16.650 1.00 13.04 H new ATOM 0 HZ2 LYS A 13 14.477 -12.731 -15.835 1.00 13.04 H new ATOM 0 HZ3 LYS A 13 15.763 -13.569 -15.108 1.00 13.04 H new ATOM 241 N LEU A 14 10.690 -12.628 -12.599 1.00 54.24 N ATOM 242 CA LEU A 14 9.858 -11.674 -13.326 1.00 25.10 C ATOM 243 C LEU A 14 8.599 -11.336 -12.535 1.00 2.44 C ATOM 244 O LEU A 14 8.586 -10.396 -11.739 1.00 2.04 O ATOM 245 CB LEU A 14 9.478 -12.239 -14.695 1.00 75.24 C ATOM 246 CG LEU A 14 8.400 -11.472 -15.462 1.00 40.42 C ATOM 247 CD1 LEU A 14 8.993 -10.808 -16.695 1.00 72.15 C ATOM 248 CD2 LEU A 14 7.258 -12.400 -15.850 1.00 43.24 C ATOM 0 H LEU A 14 10.351 -13.590 -12.627 1.00 54.24 H new ATOM 0 HA LEU A 14 10.434 -10.759 -13.465 1.00 25.10 H new ATOM 0 HB2 LEU A 14 10.376 -12.278 -15.312 1.00 75.24 H new ATOM 0 HB3 LEU A 14 9.139 -13.266 -14.560 1.00 75.24 H new ATOM 0 HG LEU A 14 8.003 -10.693 -14.811 1.00 40.42 H new ATOM 0 HD11 LEU A 14 8.211 -10.267 -17.228 1.00 72.15 H new ATOM 0 HD12 LEU A 14 9.775 -10.111 -16.393 1.00 72.15 H new ATOM 0 HD13 LEU A 14 9.418 -11.569 -17.349 1.00 72.15 H new ATOM 0 HD21 LEU A 14 6.500 -11.837 -16.395 1.00 43.24 H new ATOM 0 HD22 LEU A 14 7.639 -13.201 -16.483 1.00 43.24 H new ATOM 0 HD23 LEU A 14 6.815 -12.828 -14.951 1.00 43.24 H new ATOM 260 N THR A 15 7.541 -12.109 -12.757 1.00 11.10 N ATOM 261 CA THR A 15 6.277 -11.892 -12.064 1.00 71.35 C ATOM 262 C THR A 15 5.785 -13.175 -11.404 1.00 72.12 C ATOM 263 O THR A 15 5.544 -13.211 -10.197 1.00 61.10 O ATOM 264 CB THR A 15 5.191 -11.374 -13.026 1.00 60.23 C ATOM 265 OG1 THR A 15 5.321 -9.958 -13.195 1.00 22.20 O ATOM 266 CG2 THR A 15 3.802 -11.702 -12.501 1.00 14.23 C ATOM 0 H THR A 15 7.534 -12.891 -13.412 1.00 11.10 H new ATOM 0 HA THR A 15 6.462 -11.140 -11.297 1.00 71.35 H new ATOM 0 HB THR A 15 5.324 -11.868 -13.989 1.00 60.23 H new ATOM 0 HG1 THR A 15 4.628 -9.637 -13.809 1.00 22.20 H new ATOM 0 HG21 THR A 15 3.052 -11.326 -13.197 1.00 14.23 H new ATOM 0 HG22 THR A 15 3.696 -12.782 -12.402 1.00 14.23 H new ATOM 0 HG23 THR A 15 3.661 -11.233 -11.527 1.00 14.23 H new ATOM 274 N HIS A 16 5.638 -14.228 -12.203 1.00 13.52 N ATOM 275 CA HIS A 16 5.175 -15.514 -11.695 1.00 21.14 C ATOM 276 C HIS A 16 6.103 -16.640 -12.141 1.00 11.00 C ATOM 277 O HIS A 16 5.785 -17.819 -11.982 1.00 43.33 O ATOM 278 CB HIS A 16 3.750 -15.792 -12.173 1.00 33.43 C ATOM 279 CG HIS A 16 3.501 -15.377 -13.590 1.00 3.51 C ATOM 280 ND1 HIS A 16 4.425 -15.551 -14.598 1.00 63.25 N ATOM 281 CD2 HIS A 16 2.424 -14.792 -14.165 1.00 64.34 C ATOM 282 CE1 HIS A 16 3.928 -15.091 -15.733 1.00 2.25 C ATOM 283 NE2 HIS A 16 2.715 -14.625 -15.497 1.00 72.21 N ATOM 0 H HIS A 16 5.833 -14.215 -13.204 1.00 13.52 H new ATOM 0 HA HIS A 16 5.182 -15.471 -10.606 1.00 21.14 H new ATOM 0 HB2 HIS A 16 3.544 -16.858 -12.074 1.00 33.43 H new ATOM 0 HB3 HIS A 16 3.049 -15.270 -11.522 1.00 33.43 H new ATOM 0 HD2 HIS A 16 1.507 -14.509 -13.669 1.00 64.34 H new ATOM 0 HE1 HIS A 16 4.428 -15.095 -16.690 1.00 2.25 H new ATOM 0 HE2 HIS A 16 2.095 -14.209 -16.191 1.00 72.21 H new ATOM 291 N ARG A 17 7.250 -16.268 -12.700 1.00 72.43 N ATOM 292 CA ARG A 17 8.222 -17.247 -13.171 1.00 45.13 C ATOM 293 C ARG A 17 8.414 -18.360 -12.145 1.00 63.15 C ATOM 294 O ARG A 17 7.844 -19.444 -12.276 1.00 31.14 O ATOM 295 CB ARG A 17 9.563 -16.568 -13.459 1.00 54.33 C ATOM 296 CG ARG A 17 10.564 -17.470 -14.162 1.00 51.43 C ATOM 297 CD ARG A 17 11.025 -16.869 -15.481 1.00 55.02 C ATOM 298 NE ARG A 17 11.145 -17.878 -16.530 1.00 32.21 N ATOM 299 CZ ARG A 17 11.223 -17.588 -17.824 1.00 11.12 C ATOM 300 NH1 ARG A 17 11.194 -16.325 -18.226 1.00 51.21 N ATOM 301 NH2 ARG A 17 11.331 -18.562 -18.718 1.00 73.03 N ATOM 0 H ARG A 17 7.529 -15.296 -12.838 1.00 72.43 H new ATOM 0 HA ARG A 17 7.840 -17.687 -14.092 1.00 45.13 H new ATOM 0 HB2 ARG A 17 9.389 -15.685 -14.073 1.00 54.33 H new ATOM 0 HB3 ARG A 17 9.995 -16.223 -12.520 1.00 54.33 H new ATOM 0 HG2 ARG A 17 11.425 -17.633 -13.515 1.00 51.43 H new ATOM 0 HG3 ARG A 17 10.112 -18.445 -14.343 1.00 51.43 H new ATOM 0 HD2 ARG A 17 10.319 -16.101 -15.796 1.00 55.02 H new ATOM 0 HD3 ARG A 17 11.988 -16.378 -15.339 1.00 55.02 H new ATOM 0 HE ARG A 17 11.170 -18.860 -16.254 1.00 32.21 H new ATOM 0 HH11 ARG A 17 11.112 -15.574 -17.541 1.00 51.21 H new ATOM 0 HH12 ARG A 17 11.254 -16.105 -19.220 1.00 51.21 H new ATOM 0 HH21 ARG A 17 11.354 -19.535 -18.412 1.00 73.03 H new ATOM 0 HH22 ARG A 17 11.391 -18.338 -19.711 1.00 73.03 H new ATOM 315 N LEU A 18 9.221 -18.086 -11.126 1.00 52.42 N ATOM 316 CA LEU A 18 9.489 -19.064 -10.078 1.00 13.34 C ATOM 317 C LEU A 18 9.238 -18.465 -8.697 1.00 45.43 C ATOM 318 O LEU A 18 10.098 -18.525 -7.818 1.00 0.51 O ATOM 319 CB LEU A 18 10.931 -19.563 -10.175 1.00 62.34 C ATOM 320 CG LEU A 18 12.020 -18.534 -9.869 1.00 21.51 C ATOM 321 CD1 LEU A 18 13.074 -19.131 -8.949 1.00 12.55 C ATOM 322 CD2 LEU A 18 12.657 -18.032 -11.157 1.00 34.14 C ATOM 0 H LEU A 18 9.701 -17.194 -11.003 1.00 52.42 H new ATOM 0 HA LEU A 18 8.810 -19.905 -10.218 1.00 13.34 H new ATOM 0 HB2 LEU A 18 11.050 -20.403 -9.491 1.00 62.34 H new ATOM 0 HB3 LEU A 18 11.094 -19.947 -11.182 1.00 62.34 H new ATOM 0 HG LEU A 18 11.560 -17.687 -9.360 1.00 21.51 H new ATOM 0 HD11 LEU A 18 13.841 -18.385 -8.742 1.00 12.55 H new ATOM 0 HD12 LEU A 18 12.607 -19.441 -8.014 1.00 12.55 H new ATOM 0 HD13 LEU A 18 13.530 -19.996 -9.431 1.00 12.55 H new ATOM 0 HD21 LEU A 18 13.430 -17.301 -10.920 1.00 34.14 H new ATOM 0 HD22 LEU A 18 13.103 -18.870 -11.693 1.00 34.14 H new ATOM 0 HD23 LEU A 18 11.895 -17.566 -11.782 1.00 34.14 H new ATOM 334 N PHE A 19 8.055 -17.889 -8.514 1.00 10.34 N ATOM 335 CA PHE A 19 7.691 -17.280 -7.240 1.00 14.33 C ATOM 336 C PHE A 19 6.898 -18.257 -6.377 1.00 13.12 C ATOM 337 O PHE A 19 6.172 -17.852 -5.468 1.00 42.23 O ATOM 338 CB PHE A 19 6.872 -16.008 -7.474 1.00 21.33 C ATOM 339 CG PHE A 19 7.580 -14.986 -8.317 1.00 31.42 C ATOM 340 CD1 PHE A 19 7.615 -15.111 -9.696 1.00 55.32 C ATOM 341 CD2 PHE A 19 8.211 -13.902 -7.730 1.00 2.44 C ATOM 342 CE1 PHE A 19 8.265 -14.172 -10.475 1.00 53.11 C ATOM 343 CE2 PHE A 19 8.862 -12.960 -8.503 1.00 44.42 C ATOM 344 CZ PHE A 19 8.890 -13.095 -9.877 1.00 63.54 C ATOM 0 H PHE A 19 7.332 -17.831 -9.231 1.00 10.34 H new ATOM 0 HA PHE A 19 8.610 -17.021 -6.714 1.00 14.33 H new ATOM 0 HB2 PHE A 19 5.931 -16.275 -7.955 1.00 21.33 H new ATOM 0 HB3 PHE A 19 6.623 -15.563 -6.510 1.00 21.33 H new ATOM 0 HD1 PHE A 19 7.129 -15.952 -10.168 1.00 55.32 H new ATOM 0 HD2 PHE A 19 8.194 -13.792 -6.656 1.00 2.44 H new ATOM 0 HE1 PHE A 19 8.284 -14.280 -11.549 1.00 53.11 H new ATOM 0 HE2 PHE A 19 9.349 -12.118 -8.033 1.00 44.42 H new ATOM 0 HZ PHE A 19 9.399 -12.360 -10.483 1.00 63.54 H new ATOM 354 N ARG A 20 7.041 -19.546 -6.668 1.00 43.53 N ATOM 355 CA ARG A 20 6.338 -20.581 -5.921 1.00 52.01 C ATOM 356 C ARG A 20 7.275 -21.734 -5.575 1.00 64.13 C ATOM 357 O ARG A 20 6.871 -22.705 -4.936 1.00 23.32 O ATOM 358 CB ARG A 20 5.147 -21.102 -6.728 1.00 21.11 C ATOM 359 CG ARG A 20 4.271 -20.000 -7.301 1.00 70.44 C ATOM 360 CD ARG A 20 4.646 -19.683 -8.741 1.00 12.05 C ATOM 361 NE ARG A 20 3.488 -19.728 -9.630 1.00 44.12 N ATOM 362 CZ ARG A 20 2.930 -20.856 -10.053 1.00 63.55 C ATOM 363 NH1 ARG A 20 3.421 -22.027 -9.670 1.00 34.02 N ATOM 364 NH2 ARG A 20 1.879 -20.816 -10.862 1.00 51.40 N ATOM 0 H ARG A 20 7.638 -19.898 -7.416 1.00 43.53 H new ATOM 0 HA ARG A 20 5.975 -20.140 -4.993 1.00 52.01 H new ATOM 0 HB2 ARG A 20 5.516 -21.723 -7.544 1.00 21.11 H new ATOM 0 HB3 ARG A 20 4.539 -21.743 -6.090 1.00 21.11 H new ATOM 0 HG2 ARG A 20 3.225 -20.304 -7.254 1.00 70.44 H new ATOM 0 HG3 ARG A 20 4.369 -19.101 -6.692 1.00 70.44 H new ATOM 0 HD2 ARG A 20 5.101 -18.694 -8.788 1.00 12.05 H new ATOM 0 HD3 ARG A 20 5.396 -20.395 -9.086 1.00 12.05 H new ATOM 0 HE ARG A 20 3.086 -18.844 -9.943 1.00 44.12 H new ATOM 0 HH11 ARG A 20 4.229 -22.063 -9.049 1.00 34.02 H new ATOM 0 HH12 ARG A 20 2.990 -22.892 -9.997 1.00 34.02 H new ATOM 0 HH21 ARG A 20 1.499 -19.918 -11.160 1.00 51.40 H new ATOM 0 HH22 ARG A 20 1.452 -21.684 -11.186 1.00 51.40 H new ATOM 378 N ARG A 21 8.528 -21.620 -6.003 1.00 45.40 N ATOM 379 CA ARG A 21 9.523 -22.653 -5.740 1.00 51.14 C ATOM 380 C ARG A 21 9.925 -22.659 -4.268 1.00 51.14 C ATOM 381 O ARG A 21 9.617 -23.597 -3.535 1.00 13.14 O ATOM 382 CB ARG A 21 10.758 -22.436 -6.617 1.00 21.55 C ATOM 383 CG ARG A 21 10.467 -22.502 -8.107 1.00 13.21 C ATOM 384 CD ARG A 21 9.938 -23.869 -8.512 1.00 24.12 C ATOM 385 NE ARG A 21 10.765 -24.492 -9.543 1.00 15.24 N ATOM 386 CZ ARG A 21 10.513 -25.688 -10.063 1.00 52.42 C ATOM 387 NH1 ARG A 21 9.464 -26.386 -9.652 1.00 15.13 N ATOM 388 NH2 ARG A 21 11.311 -26.187 -10.998 1.00 22.10 N ATOM 0 H ARG A 21 8.878 -20.822 -6.534 1.00 45.40 H new ATOM 0 HA ARG A 21 9.080 -23.619 -5.981 1.00 51.14 H new ATOM 0 HB2 ARG A 21 11.193 -21.464 -6.383 1.00 21.55 H new ATOM 0 HB3 ARG A 21 11.506 -23.188 -6.368 1.00 21.55 H new ATOM 0 HG2 ARG A 21 9.738 -21.736 -8.371 1.00 13.21 H new ATOM 0 HG3 ARG A 21 11.376 -22.282 -8.666 1.00 13.21 H new ATOM 0 HD2 ARG A 21 9.900 -24.517 -7.637 1.00 24.12 H new ATOM 0 HD3 ARG A 21 8.916 -23.769 -8.878 1.00 24.12 H new ATOM 0 HE ARG A 21 11.580 -23.981 -9.882 1.00 15.24 H new ATOM 0 HH11 ARG A 21 8.847 -26.005 -8.934 1.00 15.13 H new ATOM 0 HH12 ARG A 21 9.273 -27.304 -10.053 1.00 15.13 H new ATOM 0 HH21 ARG A 21 12.119 -25.652 -11.318 1.00 22.10 H new ATOM 0 HH22 ARG A 21 11.117 -27.105 -11.397 1.00 22.10 H new ATOM 402 N ASN A 22 10.615 -21.605 -3.845 1.00 24.34 N ATOM 403 CA ASN A 22 11.061 -21.490 -2.461 1.00 13.34 C ATOM 404 C ASN A 22 10.145 -20.560 -1.670 1.00 42.34 C ATOM 405 O ASN A 22 9.922 -20.758 -0.476 1.00 71.20 O ATOM 406 CB ASN A 22 12.500 -20.973 -2.408 1.00 31.04 C ATOM 407 CG ASN A 22 13.434 -21.935 -1.698 1.00 53.35 C ATOM 408 OD1 ASN A 22 14.481 -22.306 -2.229 1.00 53.23 O ATOM 409 ND2 ASN A 22 13.057 -22.343 -0.492 1.00 64.33 N ATOM 0 H ASN A 22 10.877 -20.819 -4.440 1.00 24.34 H new ATOM 0 HA ASN A 22 11.021 -22.481 -2.009 1.00 13.34 H new ATOM 0 HB2 ASN A 22 12.860 -20.804 -3.423 1.00 31.04 H new ATOM 0 HB3 ASN A 22 12.519 -20.010 -1.898 1.00 31.04 H new ATOM 0 HD21 ASN A 22 13.644 -22.991 0.034 1.00 64.33 H new ATOM 0 HD22 ASN A 22 12.180 -22.009 -0.091 1.00 64.33 H new ATOM 416 N PHE A 23 9.617 -19.544 -2.346 1.00 22.13 N ATOM 417 CA PHE A 23 8.726 -18.583 -1.707 1.00 52.42 C ATOM 418 C PHE A 23 7.285 -18.790 -2.164 1.00 71.13 C ATOM 419 O PHE A 23 6.883 -18.311 -3.224 1.00 11.24 O ATOM 420 CB PHE A 23 9.172 -17.154 -2.023 1.00 42.41 C ATOM 421 CG PHE A 23 10.159 -17.070 -3.152 1.00 5.41 C ATOM 422 CD1 PHE A 23 11.448 -17.555 -3.000 1.00 4.40 C ATOM 423 CD2 PHE A 23 9.799 -16.505 -4.365 1.00 33.13 C ATOM 424 CE1 PHE A 23 12.359 -17.479 -4.037 1.00 24.32 C ATOM 425 CE2 PHE A 23 10.705 -16.427 -5.405 1.00 61.42 C ATOM 426 CZ PHE A 23 11.987 -16.914 -5.241 1.00 3.13 C ATOM 0 H PHE A 23 9.791 -19.366 -3.335 1.00 22.13 H new ATOM 0 HA PHE A 23 8.774 -18.742 -0.630 1.00 52.42 H new ATOM 0 HB2 PHE A 23 8.296 -16.555 -2.272 1.00 42.41 H new ATOM 0 HB3 PHE A 23 9.616 -16.714 -1.130 1.00 42.41 H new ATOM 0 HD1 PHE A 23 11.744 -17.998 -2.060 1.00 4.40 H new ATOM 0 HD2 PHE A 23 8.798 -16.121 -4.499 1.00 33.13 H new ATOM 0 HE1 PHE A 23 13.361 -17.861 -3.906 1.00 24.32 H new ATOM 0 HE2 PHE A 23 10.411 -15.985 -6.346 1.00 61.42 H new ATOM 0 HZ PHE A 23 12.697 -16.853 -6.053 1.00 3.13 H new ATOM 436 N GLY A 24 6.512 -19.509 -1.356 1.00 74.43 N ATOM 437 CA GLY A 24 5.124 -19.769 -1.694 1.00 44.02 C ATOM 438 C GLY A 24 4.535 -18.696 -2.588 1.00 71.33 C ATOM 439 O GLY A 24 4.583 -18.805 -3.814 1.00 13.51 O ATOM 0 H GLY A 24 6.822 -19.916 -0.474 1.00 74.43 H new ATOM 0 HA2 GLY A 24 5.050 -20.735 -2.193 1.00 44.02 H new ATOM 0 HA3 GLY A 24 4.537 -19.837 -0.778 1.00 44.02 H new ATOM 443 N TYR A 25 3.976 -17.659 -1.975 1.00 41.22 N ATOM 444 CA TYR A 25 3.371 -16.564 -2.724 1.00 12.20 C ATOM 445 C TYR A 25 3.688 -15.220 -2.076 1.00 5.31 C ATOM 446 O TYR A 25 2.788 -14.451 -1.737 1.00 71.11 O ATOM 447 CB TYR A 25 1.856 -16.755 -2.812 1.00 53.31 C ATOM 448 CG TYR A 25 1.276 -16.387 -4.159 1.00 45.15 C ATOM 449 CD1 TYR A 25 0.008 -16.814 -4.532 1.00 72.31 C ATOM 450 CD2 TYR A 25 1.998 -15.613 -5.060 1.00 73.22 C ATOM 451 CE1 TYR A 25 -0.525 -16.481 -5.762 1.00 74.43 C ATOM 452 CE2 TYR A 25 1.472 -15.274 -6.292 1.00 31.22 C ATOM 453 CZ TYR A 25 0.210 -15.711 -6.638 1.00 43.14 C ATOM 454 OH TYR A 25 -0.316 -15.377 -7.865 1.00 14.40 O ATOM 0 H TYR A 25 3.929 -17.553 -0.962 1.00 41.22 H new ATOM 0 HA TYR A 25 3.791 -16.570 -3.730 1.00 12.20 H new ATOM 0 HB2 TYR A 25 1.616 -17.796 -2.595 1.00 53.31 H new ATOM 0 HB3 TYR A 25 1.377 -16.150 -2.042 1.00 53.31 H new ATOM 0 HD1 TYR A 25 -0.571 -17.417 -3.848 1.00 72.31 H new ATOM 0 HD2 TYR A 25 2.987 -15.271 -4.793 1.00 73.22 H new ATOM 0 HE1 TYR A 25 -1.512 -16.822 -6.036 1.00 74.43 H new ATOM 0 HE2 TYR A 25 2.045 -14.670 -6.980 1.00 31.22 H new ATOM 0 HH TYR A 25 0.330 -14.830 -8.360 1.00 14.40 H new ATOM 464 N THR A 26 4.978 -14.942 -1.907 1.00 15.44 N ATOM 465 CA THR A 26 5.416 -13.692 -1.299 1.00 44.43 C ATOM 466 C THR A 26 4.811 -12.490 -2.016 1.00 11.04 C ATOM 467 O THR A 26 4.697 -11.405 -1.443 1.00 32.42 O ATOM 468 CB THR A 26 6.952 -13.566 -1.318 1.00 75.43 C ATOM 469 OG1 THR A 26 7.375 -12.589 -0.361 1.00 42.15 O ATOM 470 CG2 THR A 26 7.445 -13.175 -2.703 1.00 24.30 C ATOM 0 H THR A 26 5.737 -15.566 -2.183 1.00 15.44 H new ATOM 0 HA THR A 26 5.072 -13.706 -0.265 1.00 44.43 H new ATOM 0 HB THR A 26 7.378 -14.535 -1.059 1.00 75.43 H new ATOM 0 HG1 THR A 26 8.352 -12.516 -0.378 1.00 42.15 H new ATOM 0 HG21 THR A 26 8.532 -13.092 -2.692 1.00 24.30 H new ATOM 0 HG22 THR A 26 7.146 -13.936 -3.424 1.00 24.30 H new ATOM 0 HG23 THR A 26 7.011 -12.216 -2.987 1.00 24.30 H new ATOM 478 N LEU A 27 4.423 -12.689 -3.271 1.00 3.15 N ATOM 479 CA LEU A 27 3.828 -11.621 -4.066 1.00 12.32 C ATOM 480 C LEU A 27 2.465 -11.222 -3.509 1.00 1.24 C ATOM 481 O LEU A 27 1.981 -10.118 -3.758 1.00 14.24 O ATOM 482 CB LEU A 27 3.686 -12.062 -5.524 1.00 1.23 C ATOM 483 CG LEU A 27 4.755 -13.026 -6.040 1.00 73.00 C ATOM 484 CD1 LEU A 27 4.568 -13.284 -7.527 1.00 55.51 C ATOM 485 CD2 LEU A 27 6.147 -12.477 -5.763 1.00 32.41 C ATOM 0 H LEU A 27 4.510 -13.580 -3.760 1.00 3.15 H new ATOM 0 HA LEU A 27 4.488 -10.755 -4.017 1.00 12.32 H new ATOM 0 HB2 LEU A 27 2.711 -12.533 -5.647 1.00 1.23 H new ATOM 0 HB3 LEU A 27 3.692 -11.173 -6.154 1.00 1.23 H new ATOM 0 HG LEU A 27 4.648 -13.973 -5.511 1.00 73.00 H new ATOM 0 HD11 LEU A 27 5.338 -13.972 -7.877 1.00 55.51 H new ATOM 0 HD12 LEU A 27 3.585 -13.721 -7.700 1.00 55.51 H new ATOM 0 HD13 LEU A 27 4.647 -12.344 -8.072 1.00 55.51 H new ATOM 0 HD21 LEU A 27 6.895 -13.176 -6.137 1.00 32.41 H new ATOM 0 HD22 LEU A 27 6.266 -11.516 -6.264 1.00 32.41 H new ATOM 0 HD23 LEU A 27 6.279 -12.345 -4.689 1.00 32.41 H new ATOM 497 N ARG A 28 1.853 -12.127 -2.752 1.00 0.11 N ATOM 498 CA ARG A 28 0.547 -11.869 -2.158 1.00 53.03 C ATOM 499 C ARG A 28 0.539 -10.534 -1.420 1.00 0.41 C ATOM 500 O ARG A 28 -0.509 -10.065 -0.976 1.00 11.13 O ATOM 501 CB ARG A 28 0.168 -12.997 -1.197 1.00 73.44 C ATOM 502 CG ARG A 28 0.964 -12.988 0.097 1.00 11.14 C ATOM 503 CD ARG A 28 0.962 -14.355 0.762 1.00 20.45 C ATOM 504 NE ARG A 28 -0.176 -14.525 1.662 1.00 2.13 N ATOM 505 CZ ARG A 28 -0.206 -14.057 2.905 1.00 0.20 C ATOM 506 NH1 ARG A 28 0.833 -13.394 3.393 1.00 44.44 N ATOM 507 NH2 ARG A 28 -1.278 -14.251 3.663 1.00 62.23 N ATOM 0 H ARG A 28 2.241 -13.045 -2.536 1.00 0.11 H new ATOM 0 HA ARG A 28 -0.187 -11.824 -2.963 1.00 53.03 H new ATOM 0 HB2 ARG A 28 -0.893 -12.921 -0.961 1.00 73.44 H new ATOM 0 HB3 ARG A 28 0.315 -13.954 -1.698 1.00 73.44 H new ATOM 0 HG2 ARG A 28 1.990 -12.684 -0.108 1.00 11.14 H new ATOM 0 HG3 ARG A 28 0.543 -12.250 0.779 1.00 11.14 H new ATOM 0 HD2 ARG A 28 0.937 -15.130 -0.004 1.00 20.45 H new ATOM 0 HD3 ARG A 28 1.889 -14.488 1.320 1.00 20.45 H new ATOM 0 HE ARG A 28 -0.992 -15.031 1.317 1.00 2.13 H new ATOM 0 HH11 ARG A 28 1.659 -13.242 2.814 1.00 44.44 H new ATOM 0 HH12 ARG A 28 0.807 -13.036 4.348 1.00 44.44 H new ATOM 0 HH21 ARG A 28 -2.080 -14.760 3.291 1.00 62.23 H new ATOM 0 HH22 ARG A 28 -1.300 -13.891 4.617 1.00 62.23 H new TER 521 ARG A 28