USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 250 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 26 SER OG : rot -110:sc= 0.349 USER MOD Set 1.2: A 33 LYS NZ :NH3+ 172:sc= 0.349 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -2.05! C(o=-2.1!,f=-2.5!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.0976 X(o=-0.098,f=-0.0032) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 HIS : no HD1:sc= -0.124 X(o=-0.12,f=-0.14) USER MOD Single : A 30 LYS NZ :NH3+ 147:sc= -0.108 (180deg=-1.1) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.019 -0.480 -0.350 1.00 21.44 N ATOM 2 CA GLY A 1 2.349 -0.056 -0.746 1.00 1.33 C ATOM 3 C GLY A 1 3.277 -1.225 -1.007 1.00 63.10 C ATOM 4 O GLY A 1 3.467 -2.080 -0.143 1.00 24.51 O ATOM 0 H1 GLY A 1 0.423 0.356 -0.183 1.00 21.44 H new ATOM 0 H2 GLY A 1 0.600 -1.059 -1.106 1.00 21.44 H new ATOM 0 H3 GLY A 1 1.079 -1.042 0.523 1.00 21.44 H new ATOM 0 HA2 GLY A 1 2.279 0.556 -1.645 1.00 1.33 H new ATOM 0 HA3 GLY A 1 2.774 0.574 0.036 1.00 1.33 H new ATOM 8 N ALA A 2 3.856 -1.264 -2.203 1.00 12.31 N ATOM 9 CA ALA A 2 4.769 -2.337 -2.575 1.00 43.24 C ATOM 10 C ALA A 2 5.841 -1.836 -3.538 1.00 31.22 C ATOM 11 O ALA A 2 5.570 -1.597 -4.715 1.00 11.41 O ATOM 12 CB ALA A 2 4.000 -3.494 -3.195 1.00 14.20 C ATOM 0 H ALA A 2 3.709 -0.564 -2.931 1.00 12.31 H new ATOM 0 HA ALA A 2 5.265 -2.688 -1.670 1.00 43.24 H new ATOM 0 HB1 ALA A 2 4.695 -4.288 -3.468 1.00 14.20 H new ATOM 0 HB2 ALA A 2 3.276 -3.877 -2.476 1.00 14.20 H new ATOM 0 HB3 ALA A 2 3.477 -3.147 -4.086 1.00 14.20 H new ATOM 18 N CYS A 3 7.059 -1.679 -3.030 1.00 71.32 N ATOM 19 CA CYS A 3 8.172 -1.206 -3.844 1.00 10.10 C ATOM 20 C CYS A 3 9.507 -1.619 -3.232 1.00 65.22 C ATOM 21 O CYS A 3 9.549 -2.340 -2.234 1.00 3.41 O ATOM 22 CB CYS A 3 8.114 0.316 -3.989 1.00 0.12 C ATOM 23 SG CYS A 3 8.009 1.210 -2.405 1.00 44.20 S ATOM 0 H CYS A 3 7.300 -1.873 -2.058 1.00 71.32 H new ATOM 0 HA CYS A 3 8.088 -1.662 -4.831 1.00 10.10 H new ATOM 0 HB2 CYS A 3 9.000 0.653 -4.526 1.00 0.12 H new ATOM 0 HB3 CYS A 3 7.251 0.579 -4.601 1.00 0.12 H new ATOM 28 N LEU A 4 10.597 -1.158 -3.837 1.00 74.31 N ATOM 29 CA LEU A 4 11.935 -1.479 -3.352 1.00 73.15 C ATOM 30 C LEU A 4 12.636 -0.232 -2.825 1.00 4.30 C ATOM 31 O LEU A 4 12.910 0.704 -3.576 1.00 35.31 O ATOM 32 CB LEU A 4 12.766 -2.111 -4.471 1.00 35.25 C ATOM 33 CG LEU A 4 12.191 -3.382 -5.097 1.00 61.22 C ATOM 34 CD1 LEU A 4 12.965 -3.756 -6.352 1.00 1.50 C ATOM 35 CD2 LEU A 4 12.212 -4.527 -4.095 1.00 73.21 C ATOM 0 H LEU A 4 10.580 -0.561 -4.664 1.00 74.31 H new ATOM 0 HA LEU A 4 11.837 -2.192 -2.533 1.00 73.15 H new ATOM 0 HB2 LEU A 4 12.900 -1.370 -5.259 1.00 35.25 H new ATOM 0 HB3 LEU A 4 13.756 -2.340 -4.076 1.00 35.25 H new ATOM 0 HG LEU A 4 11.155 -3.189 -5.377 1.00 61.22 H new ATOM 0 HD11 LEU A 4 12.542 -4.663 -6.784 1.00 1.50 H new ATOM 0 HD12 LEU A 4 12.898 -2.944 -7.076 1.00 1.50 H new ATOM 0 HD13 LEU A 4 14.010 -3.930 -6.097 1.00 1.50 H new ATOM 0 HD21 LEU A 4 11.799 -5.423 -4.558 1.00 73.21 H new ATOM 0 HD22 LEU A 4 13.239 -4.719 -3.784 1.00 73.21 H new ATOM 0 HD23 LEU A 4 11.613 -4.260 -3.224 1.00 73.21 H new ATOM 47 N GLY A 5 12.928 -0.227 -1.528 1.00 15.55 N ATOM 48 CA GLY A 5 13.597 0.910 -0.922 1.00 71.21 C ATOM 49 C GLY A 5 15.035 1.048 -1.381 1.00 71.14 C ATOM 50 O GLY A 5 15.508 0.267 -2.208 1.00 10.43 O ATOM 0 H GLY A 5 12.713 -0.990 -0.886 1.00 15.55 H new ATOM 0 HA2 GLY A 5 13.052 1.821 -1.167 1.00 71.21 H new ATOM 0 HA3 GLY A 5 13.573 0.806 0.163 1.00 71.21 H new ATOM 54 N PHE A 6 15.732 2.045 -0.846 1.00 62.42 N ATOM 55 CA PHE A 6 17.124 2.284 -1.208 1.00 43.32 C ATOM 56 C PHE A 6 18.014 1.139 -0.734 1.00 44.22 C ATOM 57 O PHE A 6 17.914 0.692 0.408 1.00 43.24 O ATOM 58 CB PHE A 6 17.610 3.605 -0.607 1.00 34.00 C ATOM 59 CG PHE A 6 19.030 3.939 -0.961 1.00 65.35 C ATOM 60 CD1 PHE A 6 19.334 4.534 -2.175 1.00 50.41 C ATOM 61 CD2 PHE A 6 20.063 3.657 -0.081 1.00 15.41 C ATOM 62 CE1 PHE A 6 20.641 4.842 -2.504 1.00 33.30 C ATOM 63 CE2 PHE A 6 21.371 3.963 -0.404 1.00 63.11 C ATOM 64 CZ PHE A 6 21.660 4.557 -1.617 1.00 24.20 C ATOM 0 H PHE A 6 15.356 2.700 -0.161 1.00 62.42 H new ATOM 0 HA PHE A 6 17.185 2.343 -2.295 1.00 43.32 H new ATOM 0 HB2 PHE A 6 16.960 4.411 -0.948 1.00 34.00 H new ATOM 0 HB3 PHE A 6 17.516 3.557 0.478 1.00 34.00 H new ATOM 0 HD1 PHE A 6 18.541 4.760 -2.872 1.00 50.41 H new ATOM 0 HD2 PHE A 6 19.843 3.192 0.869 1.00 15.41 H new ATOM 0 HE1 PHE A 6 20.865 5.305 -3.454 1.00 33.30 H new ATOM 0 HE2 PHE A 6 22.166 3.738 0.291 1.00 63.11 H new ATOM 0 HZ PHE A 6 22.682 4.798 -1.871 1.00 24.20 H new ATOM 74 N GLY A 7 18.886 0.668 -1.621 1.00 52.44 N ATOM 75 CA GLY A 7 19.781 -0.421 -1.276 1.00 54.23 C ATOM 76 C GLY A 7 19.177 -1.781 -1.564 1.00 54.14 C ATOM 77 O GLY A 7 19.647 -2.798 -1.055 1.00 63.44 O ATOM 0 H GLY A 7 18.988 1.021 -2.572 1.00 52.44 H new ATOM 0 HA2 GLY A 7 20.711 -0.314 -1.835 1.00 54.23 H new ATOM 0 HA3 GLY A 7 20.036 -0.357 -0.218 1.00 54.23 H new ATOM 81 N LYS A 8 18.129 -1.800 -2.382 1.00 24.21 N ATOM 82 CA LYS A 8 17.459 -3.045 -2.737 1.00 75.04 C ATOM 83 C LYS A 8 17.861 -3.500 -4.136 1.00 45.14 C ATOM 84 O LYS A 8 18.220 -2.684 -4.986 1.00 11.05 O ATOM 85 CB LYS A 8 15.940 -2.869 -2.664 1.00 41.14 C ATOM 86 CG LYS A 8 15.439 -2.474 -1.286 1.00 41.21 C ATOM 87 CD LYS A 8 15.643 -3.592 -0.277 1.00 53.32 C ATOM 88 CE LYS A 8 16.960 -3.438 0.467 1.00 1.42 C ATOM 89 NZ LYS A 8 16.853 -3.885 1.883 1.00 33.14 N ATOM 0 H LYS A 8 17.726 -0.967 -2.811 1.00 24.21 H new ATOM 0 HA LYS A 8 17.766 -3.810 -2.023 1.00 75.04 H new ATOM 0 HB2 LYS A 8 15.636 -2.109 -3.384 1.00 41.14 H new ATOM 0 HB3 LYS A 8 15.460 -3.801 -2.963 1.00 41.14 H new ATOM 0 HG2 LYS A 8 15.963 -1.579 -0.950 1.00 41.21 H new ATOM 0 HG3 LYS A 8 14.380 -2.221 -1.341 1.00 41.21 H new ATOM 0 HD2 LYS A 8 14.819 -3.594 0.437 1.00 53.32 H new ATOM 0 HD3 LYS A 8 15.624 -4.554 -0.789 1.00 53.32 H new ATOM 0 HE2 LYS A 8 17.733 -4.017 -0.039 1.00 1.42 H new ATOM 0 HE3 LYS A 8 17.273 -2.394 0.438 1.00 1.42 H new ATOM 0 HZ1 LYS A 8 17.771 -3.764 2.356 1.00 33.14 H new ATOM 0 HZ2 LYS A 8 16.134 -3.316 2.373 1.00 33.14 H new ATOM 0 HZ3 LYS A 8 16.579 -4.888 1.911 1.00 33.14 H new ATOM 103 N SER A 9 17.799 -4.807 -4.370 1.00 11.02 N ATOM 104 CA SER A 9 18.160 -5.370 -5.666 1.00 34.35 C ATOM 105 C SER A 9 16.981 -5.308 -6.632 1.00 72.01 C ATOM 106 O SER A 9 16.011 -6.054 -6.496 1.00 32.33 O ATOM 107 CB SER A 9 18.625 -6.819 -5.504 1.00 3.41 C ATOM 108 OG SER A 9 19.927 -6.877 -4.948 1.00 4.51 O ATOM 0 H SER A 9 17.502 -5.496 -3.679 1.00 11.02 H new ATOM 0 HA SER A 9 18.977 -4.777 -6.078 1.00 34.35 H new ATOM 0 HB2 SER A 9 17.928 -7.359 -4.863 1.00 3.41 H new ATOM 0 HB3 SER A 9 18.617 -7.317 -6.473 1.00 3.41 H new ATOM 0 HG SER A 9 20.201 -7.813 -4.853 1.00 4.51 H new ATOM 114 N CYS A 10 17.072 -4.412 -7.609 1.00 71.34 N ATOM 115 CA CYS A 10 16.014 -4.250 -8.600 1.00 24.22 C ATOM 116 C CYS A 10 16.515 -4.615 -9.995 1.00 12.25 C ATOM 117 O CYS A 10 17.690 -4.925 -10.182 1.00 23.33 O ATOM 118 CB CYS A 10 15.496 -2.811 -8.592 1.00 41.31 C ATOM 119 SG CYS A 10 16.795 -1.552 -8.808 1.00 11.30 S ATOM 0 H CYS A 10 17.868 -3.787 -7.736 1.00 71.34 H new ATOM 0 HA CYS A 10 15.198 -4.924 -8.338 1.00 24.22 H new ATOM 0 HB2 CYS A 10 14.759 -2.697 -9.387 1.00 41.31 H new ATOM 0 HB3 CYS A 10 14.980 -2.627 -7.650 1.00 41.31 H new ATOM 124 N ASN A 11 15.613 -4.574 -10.970 1.00 60.20 N ATOM 125 CA ASN A 11 15.962 -4.901 -12.348 1.00 3.51 C ATOM 126 C ASN A 11 15.981 -3.646 -13.216 1.00 4.01 C ATOM 127 O ASN A 11 15.107 -2.784 -13.124 1.00 61.11 O ATOM 128 CB ASN A 11 14.971 -5.916 -12.921 1.00 0.54 C ATOM 129 CG ASN A 11 15.556 -6.707 -14.075 1.00 13.24 C ATOM 130 OD1 ASN A 11 16.520 -7.453 -13.905 1.00 2.32 O ATOM 131 ND2 ASN A 11 14.973 -6.547 -15.257 1.00 15.10 N ATOM 0 H ASN A 11 14.635 -4.318 -10.832 1.00 60.20 H new ATOM 0 HA ASN A 11 16.960 -5.338 -12.350 1.00 3.51 H new ATOM 0 HB2 ASN A 11 14.662 -6.603 -12.133 1.00 0.54 H new ATOM 0 HB3 ASN A 11 14.075 -5.395 -13.259 1.00 0.54 H new ATOM 0 HD21 ASN A 11 15.322 -7.053 -16.071 1.00 15.10 H new ATOM 0 HD22 ASN A 11 14.176 -5.918 -15.351 1.00 15.10 H new ATOM 138 N PRO A 12 17.002 -3.540 -14.080 1.00 53.11 N ATOM 139 CA PRO A 12 17.159 -2.395 -14.982 1.00 61.44 C ATOM 140 C PRO A 12 16.100 -2.372 -16.079 1.00 13.42 C ATOM 141 O PRO A 12 15.567 -1.315 -16.418 1.00 1.13 O ATOM 142 CB PRO A 12 18.549 -2.609 -15.587 1.00 3.44 C ATOM 143 CG PRO A 12 18.781 -4.077 -15.494 1.00 63.32 C ATOM 144 CD PRO A 12 18.080 -4.529 -14.243 1.00 60.43 C ATOM 0 HA PRO A 12 17.047 -1.445 -14.459 1.00 61.44 H new ATOM 0 HB2 PRO A 12 18.587 -2.267 -16.621 1.00 3.44 H new ATOM 0 HB3 PRO A 12 19.309 -2.053 -15.039 1.00 3.44 H new ATOM 0 HG2 PRO A 12 18.385 -4.591 -16.370 1.00 63.32 H new ATOM 0 HG3 PRO A 12 19.847 -4.301 -15.447 1.00 63.32 H new ATOM 0 HD2 PRO A 12 17.686 -5.540 -14.346 1.00 60.43 H new ATOM 0 HD3 PRO A 12 18.753 -4.535 -13.385 1.00 60.43 H new ATOM 152 N SER A 13 15.798 -3.543 -16.630 1.00 22.14 N ATOM 153 CA SER A 13 14.804 -3.656 -17.691 1.00 2.24 C ATOM 154 C SER A 13 13.409 -3.332 -17.165 1.00 21.45 C ATOM 155 O SER A 13 12.525 -2.936 -17.922 1.00 72.02 O ATOM 156 CB SER A 13 14.823 -5.064 -18.288 1.00 75.10 C ATOM 157 OG SER A 13 14.278 -5.070 -19.596 1.00 75.31 O ATOM 0 H SER A 13 16.228 -4.428 -16.359 1.00 22.14 H new ATOM 0 HA SER A 13 15.056 -2.936 -18.470 1.00 2.24 H new ATOM 0 HB2 SER A 13 15.847 -5.437 -18.315 1.00 75.10 H new ATOM 0 HB3 SER A 13 14.254 -5.741 -17.650 1.00 75.10 H new ATOM 0 HG SER A 13 14.303 -5.981 -19.957 1.00 75.31 H new ATOM 163 N ASN A 14 13.221 -3.505 -15.860 1.00 73.12 N ATOM 164 CA ASN A 14 11.933 -3.233 -15.231 1.00 44.53 C ATOM 165 C ASN A 14 12.122 -2.538 -13.886 1.00 35.11 C ATOM 166 O ASN A 14 11.809 -3.101 -12.836 1.00 44.13 O ATOM 167 CB ASN A 14 11.149 -4.533 -15.042 1.00 5.34 C ATOM 168 CG ASN A 14 9.649 -4.310 -15.055 1.00 24.53 C ATOM 169 OD1 ASN A 14 8.958 -4.607 -14.080 1.00 62.42 O ATOM 170 ND2 ASN A 14 9.139 -3.786 -16.163 1.00 12.24 N ATOM 0 H ASN A 14 13.943 -3.832 -15.218 1.00 73.12 H new ATOM 0 HA ASN A 14 11.369 -2.570 -15.887 1.00 44.53 H new ATOM 0 HB2 ASN A 14 11.416 -5.234 -15.833 1.00 5.34 H new ATOM 0 HB3 ASN A 14 11.437 -4.994 -14.097 1.00 5.34 H new ATOM 0 HD21 ASN A 14 8.136 -3.614 -16.231 1.00 12.24 H new ATOM 0 HD22 ASN A 14 9.750 -3.555 -16.946 1.00 12.24 H new ATOM 177 N ASP A 15 12.633 -1.313 -13.925 1.00 51.33 N ATOM 178 CA ASP A 15 12.861 -0.540 -12.710 1.00 22.02 C ATOM 179 C ASP A 15 11.610 -0.516 -11.838 1.00 33.42 C ATOM 180 O ASP A 15 10.573 0.011 -12.239 1.00 73.12 O ATOM 181 CB ASP A 15 13.281 0.888 -13.059 1.00 43.44 C ATOM 182 CG ASP A 15 12.222 1.625 -13.855 1.00 13.33 C ATOM 183 OD1 ASP A 15 11.933 1.202 -14.994 1.00 33.13 O ATOM 184 OD2 ASP A 15 11.681 2.625 -13.338 1.00 32.01 O ATOM 0 H ASP A 15 12.897 -0.833 -14.785 1.00 51.33 H new ATOM 0 HA ASP A 15 13.664 -1.020 -12.150 1.00 22.02 H new ATOM 0 HB2 ASP A 15 13.489 1.437 -12.141 1.00 43.44 H new ATOM 0 HB3 ASP A 15 14.208 0.861 -13.631 1.00 43.44 H new ATOM 189 N GLN A 16 11.715 -1.092 -10.644 1.00 42.24 N ATOM 190 CA GLN A 16 10.591 -1.138 -9.717 1.00 51.10 C ATOM 191 C GLN A 16 11.039 -0.793 -8.301 1.00 21.45 C ATOM 192 O GLN A 16 11.194 -1.675 -7.455 1.00 75.31 O ATOM 193 CB GLN A 16 9.943 -2.523 -9.737 1.00 34.22 C ATOM 194 CG GLN A 16 9.436 -2.938 -11.109 1.00 33.24 C ATOM 195 CD GLN A 16 7.995 -3.409 -11.080 1.00 51.25 C ATOM 196 OE1 GLN A 16 7.101 -2.739 -11.599 1.00 72.51 O ATOM 197 NE2 GLN A 16 7.762 -4.566 -10.473 1.00 73.42 N ATOM 0 H GLN A 16 12.567 -1.533 -10.297 1.00 42.24 H new ATOM 0 HA GLN A 16 9.858 -0.397 -10.037 1.00 51.10 H new ATOM 0 HB2 GLN A 16 10.668 -3.259 -9.389 1.00 34.22 H new ATOM 0 HB3 GLN A 16 9.112 -2.536 -9.032 1.00 34.22 H new ATOM 0 HG2 GLN A 16 9.525 -2.096 -11.795 1.00 33.24 H new ATOM 0 HG3 GLN A 16 10.067 -3.736 -11.500 1.00 33.24 H new ATOM 0 HE21 GLN A 16 8.533 -5.088 -10.057 1.00 73.42 H new ATOM 0 HE22 GLN A 16 6.812 -4.933 -10.423 1.00 73.42 H new ATOM 206 N CYS A 17 11.247 0.494 -8.048 1.00 2.41 N ATOM 207 CA CYS A 17 11.679 0.957 -6.734 1.00 73.52 C ATOM 208 C CYS A 17 10.615 1.843 -6.093 1.00 32.21 C ATOM 209 O CYS A 17 9.521 2.009 -6.633 1.00 73.41 O ATOM 210 CB CYS A 17 12.997 1.725 -6.848 1.00 70.43 C ATOM 211 SG CYS A 17 14.427 0.685 -7.288 1.00 42.50 S ATOM 0 H CYS A 17 11.123 1.237 -8.736 1.00 2.41 H new ATOM 0 HA CYS A 17 11.830 0.083 -6.100 1.00 73.52 H new ATOM 0 HB2 CYS A 17 12.886 2.508 -7.599 1.00 70.43 H new ATOM 0 HB3 CYS A 17 13.200 2.221 -5.899 1.00 70.43 H new ATOM 216 N CYS A 18 10.944 2.411 -4.937 1.00 72.53 N ATOM 217 CA CYS A 18 10.018 3.280 -4.221 1.00 63.20 C ATOM 218 C CYS A 18 10.103 4.712 -4.742 1.00 21.41 C ATOM 219 O CYS A 18 11.062 5.431 -4.461 1.00 11.04 O ATOM 220 CB CYS A 18 10.318 3.253 -2.721 1.00 33.41 C ATOM 221 SG CYS A 18 10.011 1.640 -1.930 1.00 54.35 S ATOM 0 H CYS A 18 11.845 2.285 -4.476 1.00 72.53 H new ATOM 0 HA CYS A 18 9.007 2.910 -4.390 1.00 63.20 H new ATOM 0 HB2 CYS A 18 11.361 3.530 -2.565 1.00 33.41 H new ATOM 0 HB3 CYS A 18 9.710 4.010 -2.226 1.00 33.41 H new ATOM 226 N LYS A 19 9.093 5.119 -5.503 1.00 1.21 N ATOM 227 CA LYS A 19 9.051 6.465 -6.063 1.00 33.22 C ATOM 228 C LYS A 19 8.885 7.507 -4.962 1.00 11.33 C ATOM 229 O LYS A 19 9.420 8.612 -5.054 1.00 24.21 O ATOM 230 CB LYS A 19 7.905 6.585 -7.070 1.00 34.51 C ATOM 231 CG LYS A 19 7.878 5.466 -8.097 1.00 43.02 C ATOM 232 CD LYS A 19 9.114 5.491 -8.981 1.00 4.04 C ATOM 233 CE LYS A 19 9.069 6.645 -9.971 1.00 33.14 C ATOM 234 NZ LYS A 19 9.946 6.400 -11.149 1.00 33.21 N ATOM 0 H LYS A 19 8.292 4.536 -5.746 1.00 1.21 H new ATOM 0 HA LYS A 19 9.996 6.649 -6.574 1.00 33.22 H new ATOM 0 HB2 LYS A 19 6.958 6.595 -6.530 1.00 34.51 H new ATOM 0 HB3 LYS A 19 7.986 7.541 -7.588 1.00 34.51 H new ATOM 0 HG2 LYS A 19 7.813 4.505 -7.587 1.00 43.02 H new ATOM 0 HG3 LYS A 19 6.985 5.560 -8.715 1.00 43.02 H new ATOM 0 HD2 LYS A 19 10.005 5.578 -8.360 1.00 4.04 H new ATOM 0 HD3 LYS A 19 9.194 4.549 -9.523 1.00 4.04 H new ATOM 0 HE2 LYS A 19 8.043 6.795 -10.307 1.00 33.14 H new ATOM 0 HE3 LYS A 19 9.379 7.563 -9.472 1.00 33.14 H new ATOM 0 HZ1 LYS A 19 9.887 7.209 -11.800 1.00 33.21 H new ATOM 0 HZ2 LYS A 19 10.929 6.282 -10.831 1.00 33.21 H new ATOM 0 HZ3 LYS A 19 9.635 5.538 -11.640 1.00 33.21 H new ATOM 248 N SER A 20 8.141 7.148 -3.920 1.00 42.32 N ATOM 249 CA SER A 20 7.903 8.054 -2.802 1.00 63.14 C ATOM 250 C SER A 20 9.221 8.548 -2.213 1.00 63.25 C ATOM 251 O SER A 20 9.334 9.701 -1.797 1.00 64.40 O ATOM 252 CB SER A 20 7.078 7.356 -1.720 1.00 32.12 C ATOM 253 OG SER A 20 5.768 7.072 -2.181 1.00 1.22 O ATOM 0 H SER A 20 7.693 6.236 -3.827 1.00 42.32 H new ATOM 0 HA SER A 20 7.347 8.914 -3.175 1.00 63.14 H new ATOM 0 HB2 SER A 20 7.571 6.430 -1.423 1.00 32.12 H new ATOM 0 HB3 SER A 20 7.026 7.988 -0.834 1.00 32.12 H new ATOM 0 HG SER A 20 5.261 6.624 -1.472 1.00 1.22 H new ATOM 259 N SER A 21 10.216 7.666 -2.182 1.00 54.35 N ATOM 260 CA SER A 21 11.525 8.010 -1.641 1.00 43.04 C ATOM 261 C SER A 21 12.476 8.442 -2.754 1.00 23.44 C ATOM 262 O SER A 21 13.695 8.445 -2.577 1.00 55.41 O ATOM 263 CB SER A 21 12.116 6.820 -0.883 1.00 72.43 C ATOM 264 OG SER A 21 11.243 6.387 0.146 1.00 63.20 O ATOM 0 H SER A 21 10.140 6.709 -2.525 1.00 54.35 H new ATOM 0 HA SER A 21 11.398 8.844 -0.951 1.00 43.04 H new ATOM 0 HB2 SER A 21 12.302 5.999 -1.576 1.00 72.43 H new ATOM 0 HB3 SER A 21 13.078 7.099 -0.454 1.00 72.43 H new ATOM 0 HG SER A 21 11.642 5.625 0.615 1.00 63.20 H new ATOM 270 N SER A 22 11.910 8.805 -3.900 1.00 60.30 N ATOM 271 CA SER A 22 12.706 9.235 -5.043 1.00 63.44 C ATOM 272 C SER A 22 13.791 8.211 -5.366 1.00 0.34 C ATOM 273 O SER A 22 14.984 8.512 -5.300 1.00 32.45 O ATOM 274 CB SER A 22 13.342 10.598 -4.765 1.00 41.13 C ATOM 275 OG SER A 22 12.461 11.652 -5.113 1.00 11.15 O ATOM 0 H SER A 22 10.903 8.810 -4.062 1.00 60.30 H new ATOM 0 HA SER A 22 12.043 9.320 -5.904 1.00 63.44 H new ATOM 0 HB2 SER A 22 13.604 10.672 -3.710 1.00 41.13 H new ATOM 0 HB3 SER A 22 14.269 10.693 -5.331 1.00 41.13 H new ATOM 0 HG SER A 22 12.890 12.513 -4.924 1.00 11.15 H new ATOM 281 N LEU A 23 13.369 7.001 -5.714 1.00 53.15 N ATOM 282 CA LEU A 23 14.303 5.931 -6.048 1.00 12.24 C ATOM 283 C LEU A 23 14.169 5.528 -7.513 1.00 31.15 C ATOM 284 O LEU A 23 13.179 5.851 -8.168 1.00 13.44 O ATOM 285 CB LEU A 23 14.061 4.718 -5.148 1.00 74.45 C ATOM 286 CG LEU A 23 14.373 4.909 -3.664 1.00 64.10 C ATOM 287 CD1 LEU A 23 14.080 3.634 -2.888 1.00 54.40 C ATOM 288 CD2 LEU A 23 15.824 5.329 -3.474 1.00 72.44 C ATOM 0 H LEU A 23 12.386 6.736 -5.772 1.00 53.15 H new ATOM 0 HA LEU A 23 15.315 6.301 -5.884 1.00 12.24 H new ATOM 0 HB2 LEU A 23 13.016 4.423 -5.244 1.00 74.45 H new ATOM 0 HB3 LEU A 23 14.662 3.889 -5.521 1.00 74.45 H new ATOM 0 HG LEU A 23 13.732 5.701 -3.277 1.00 64.10 H new ATOM 0 HD11 LEU A 23 14.308 3.789 -1.834 1.00 54.40 H new ATOM 0 HD12 LEU A 23 13.027 3.376 -2.997 1.00 54.40 H new ATOM 0 HD13 LEU A 23 14.695 2.822 -3.277 1.00 54.40 H new ATOM 0 HD21 LEU A 23 16.029 5.461 -2.411 1.00 72.44 H new ATOM 0 HD22 LEU A 23 16.481 4.559 -3.878 1.00 72.44 H new ATOM 0 HD23 LEU A 23 16.002 6.269 -3.997 1.00 72.44 H new ATOM 300 N ALA A 24 15.171 4.818 -8.019 1.00 65.14 N ATOM 301 CA ALA A 24 15.164 4.367 -9.405 1.00 73.54 C ATOM 302 C ALA A 24 16.204 3.275 -9.633 1.00 35.40 C ATOM 303 O ALA A 24 17.227 3.226 -8.950 1.00 63.14 O ATOM 304 CB ALA A 24 15.412 5.538 -10.343 1.00 41.44 C ATOM 0 H ALA A 24 15.998 4.542 -7.490 1.00 65.14 H new ATOM 0 HA ALA A 24 14.181 3.947 -9.618 1.00 73.54 H new ATOM 0 HB1 ALA A 24 15.404 5.186 -11.375 1.00 41.44 H new ATOM 0 HB2 ALA A 24 14.629 6.284 -10.208 1.00 41.44 H new ATOM 0 HB3 ALA A 24 16.381 5.984 -10.119 1.00 41.44 H new ATOM 310 N CYS A 25 15.934 2.399 -10.596 1.00 5.32 N ATOM 311 CA CYS A 25 16.846 1.307 -10.913 1.00 71.42 C ATOM 312 C CYS A 25 17.749 1.675 -12.087 1.00 30.02 C ATOM 313 O CYS A 25 17.282 1.847 -13.213 1.00 21.43 O ATOM 314 CB CYS A 25 16.058 0.036 -11.241 1.00 3.54 C ATOM 315 SG CYS A 25 16.964 -1.508 -10.905 1.00 4.35 S ATOM 0 H CYS A 25 15.091 2.425 -11.170 1.00 5.32 H new ATOM 0 HA CYS A 25 17.472 1.124 -10.039 1.00 71.42 H new ATOM 0 HB2 CYS A 25 15.134 0.035 -10.663 1.00 3.54 H new ATOM 0 HB3 CYS A 25 15.776 0.058 -12.294 1.00 3.54 H new ATOM 320 N SER A 26 19.045 1.795 -11.815 1.00 35.54 N ATOM 321 CA SER A 26 20.013 2.146 -12.846 1.00 61.14 C ATOM 322 C SER A 26 20.660 0.895 -13.433 1.00 72.31 C ATOM 323 O SER A 26 20.963 -0.058 -12.714 1.00 71.11 O ATOM 324 CB SER A 26 21.090 3.069 -12.272 1.00 72.41 C ATOM 325 OG SER A 26 21.348 4.155 -13.144 1.00 45.22 O ATOM 0 H SER A 26 19.448 1.654 -10.889 1.00 35.54 H new ATOM 0 HA SER A 26 19.484 2.668 -13.643 1.00 61.14 H new ATOM 0 HB2 SER A 26 20.770 3.446 -11.301 1.00 72.41 H new ATOM 0 HB3 SER A 26 22.008 2.504 -12.108 1.00 72.41 H new ATOM 0 HG SER A 26 22.238 4.051 -13.542 1.00 45.22 H new ATOM 331 N THR A 27 20.869 0.904 -14.746 1.00 53.31 N ATOM 332 CA THR A 27 21.478 -0.229 -15.431 1.00 52.43 C ATOM 333 C THR A 27 22.988 -0.250 -15.224 1.00 12.43 C ATOM 334 O THR A 27 23.680 -1.142 -15.713 1.00 61.41 O ATOM 335 CB THR A 27 21.179 -0.198 -16.942 1.00 41.02 C ATOM 336 OG1 THR A 27 19.843 0.265 -17.168 1.00 42.32 O ATOM 337 CG2 THR A 27 21.353 -1.579 -17.556 1.00 42.13 C ATOM 0 H THR A 27 20.625 1.684 -15.356 1.00 53.31 H new ATOM 0 HA THR A 27 21.043 -1.130 -15.000 1.00 52.43 H new ATOM 0 HB THR A 27 21.884 0.485 -17.416 1.00 41.02 H new ATOM 0 HG1 THR A 27 19.662 0.283 -18.131 1.00 42.32 H new ATOM 0 HG21 THR A 27 21.137 -1.533 -18.623 1.00 42.13 H new ATOM 0 HG22 THR A 27 22.379 -1.916 -17.408 1.00 42.13 H new ATOM 0 HG23 THR A 27 20.668 -2.279 -17.077 1.00 42.13 H new ATOM 345 N LYS A 28 23.494 0.739 -14.494 1.00 72.02 N ATOM 346 CA LYS A 28 24.923 0.834 -14.219 1.00 74.32 C ATOM 347 C LYS A 28 25.271 0.138 -12.907 1.00 45.14 C ATOM 348 O LYS A 28 26.195 -0.674 -12.850 1.00 61.44 O ATOM 349 CB LYS A 28 25.356 2.300 -14.162 1.00 14.40 C ATOM 350 CG LYS A 28 26.823 2.488 -13.816 1.00 53.44 C ATOM 351 CD LYS A 28 27.727 1.874 -14.872 1.00 3.53 C ATOM 352 CE LYS A 28 28.631 2.920 -15.508 1.00 32.32 C ATOM 353 NZ LYS A 28 29.840 3.185 -14.681 1.00 24.44 N ATOM 0 H LYS A 28 22.935 1.486 -14.082 1.00 72.02 H new ATOM 0 HA LYS A 28 25.458 0.336 -15.028 1.00 74.32 H new ATOM 0 HB2 LYS A 28 25.156 2.767 -15.126 1.00 14.40 H new ATOM 0 HB3 LYS A 28 24.747 2.821 -13.423 1.00 14.40 H new ATOM 0 HG2 LYS A 28 27.042 3.552 -13.721 1.00 53.44 H new ATOM 0 HG3 LYS A 28 27.031 2.032 -12.848 1.00 53.44 H new ATOM 0 HD2 LYS A 28 28.336 1.091 -14.420 1.00 3.53 H new ATOM 0 HD3 LYS A 28 27.119 1.400 -15.642 1.00 3.53 H new ATOM 0 HE2 LYS A 28 28.936 2.583 -16.499 1.00 32.32 H new ATOM 0 HE3 LYS A 28 28.074 3.847 -15.644 1.00 32.32 H new ATOM 0 HZ1 LYS A 28 30.430 3.903 -15.148 1.00 24.44 H new ATOM 0 HZ2 LYS A 28 29.551 3.531 -13.744 1.00 24.44 H new ATOM 0 HZ3 LYS A 28 30.386 2.306 -14.572 1.00 24.44 H new ATOM 367 N HIS A 29 24.526 0.461 -11.855 1.00 42.00 N ATOM 368 CA HIS A 29 24.756 -0.135 -10.544 1.00 0.03 C ATOM 369 C HIS A 29 23.744 -1.242 -10.265 1.00 54.11 C ATOM 370 O HIS A 29 23.983 -2.124 -9.440 1.00 10.31 O ATOM 371 CB HIS A 29 24.674 0.933 -9.453 1.00 40.41 C ATOM 372 CG HIS A 29 25.683 2.029 -9.611 1.00 24.35 C ATOM 373 ND1 HIS A 29 26.965 1.811 -10.071 1.00 74.14 N ATOM 374 CD2 HIS A 29 25.594 3.357 -9.367 1.00 15.11 C ATOM 375 CE1 HIS A 29 27.620 2.958 -10.103 1.00 33.42 C ATOM 376 NE2 HIS A 29 26.810 3.912 -9.681 1.00 31.24 N ATOM 0 H HIS A 29 23.758 1.132 -11.885 1.00 42.00 H new ATOM 0 HA HIS A 29 25.755 -0.571 -10.541 1.00 0.03 H new ATOM 0 HB2 HIS A 29 23.674 1.367 -9.456 1.00 40.41 H new ATOM 0 HB3 HIS A 29 24.813 0.459 -8.481 1.00 40.41 H new ATOM 0 HD2 HIS A 29 24.727 3.883 -8.994 1.00 15.11 H new ATOM 0 HE1 HIS A 29 28.644 3.093 -10.420 1.00 33.42 H new ATOM 0 HE2 HIS A 29 27.049 4.900 -9.601 1.00 31.24 H new ATOM 384 N LYS A 30 22.611 -1.189 -10.958 1.00 62.42 N ATOM 385 CA LYS A 30 21.562 -2.187 -10.787 1.00 33.03 C ATOM 386 C LYS A 30 21.052 -2.199 -9.349 1.00 51.12 C ATOM 387 O LYS A 30 21.178 -3.200 -8.645 1.00 32.54 O ATOM 388 CB LYS A 30 22.082 -3.575 -11.166 1.00 24.20 C ATOM 389 CG LYS A 30 21.963 -3.886 -12.648 1.00 43.40 C ATOM 390 CD LYS A 30 21.817 -5.378 -12.895 1.00 52.43 C ATOM 391 CE LYS A 30 23.158 -6.091 -12.813 1.00 51.52 C ATOM 392 NZ LYS A 30 23.566 -6.343 -11.404 1.00 22.34 N ATOM 0 H LYS A 30 22.396 -0.465 -11.644 1.00 62.42 H new ATOM 0 HA LYS A 30 20.735 -1.924 -11.446 1.00 33.03 H new ATOM 0 HB2 LYS A 30 23.128 -3.655 -10.869 1.00 24.20 H new ATOM 0 HB3 LYS A 30 21.532 -4.327 -10.600 1.00 24.20 H new ATOM 0 HG2 LYS A 30 21.102 -3.362 -13.063 1.00 43.40 H new ATOM 0 HG3 LYS A 30 22.844 -3.514 -13.171 1.00 43.40 H new ATOM 0 HD2 LYS A 30 21.132 -5.804 -12.162 1.00 52.43 H new ATOM 0 HD3 LYS A 30 21.375 -5.544 -13.878 1.00 52.43 H new ATOM 0 HE2 LYS A 30 23.099 -7.038 -13.349 1.00 51.52 H new ATOM 0 HE3 LYS A 30 23.920 -5.490 -13.310 1.00 51.52 H new ATOM 0 HZ1 LYS A 30 24.102 -7.233 -11.352 1.00 22.34 H new ATOM 0 HZ2 LYS A 30 24.163 -5.559 -11.070 1.00 22.34 H new ATOM 0 HZ3 LYS A 30 22.719 -6.413 -10.805 1.00 22.34 H new ATOM 406 N TRP A 31 20.476 -1.081 -8.922 1.00 33.43 N ATOM 407 CA TRP A 31 19.946 -0.965 -7.568 1.00 15.41 C ATOM 408 C TRP A 31 19.219 0.363 -7.380 1.00 71.45 C ATOM 409 O TRP A 31 19.490 1.335 -8.085 1.00 44.31 O ATOM 410 CB TRP A 31 21.074 -1.091 -6.543 1.00 62.54 C ATOM 411 CG TRP A 31 21.869 0.168 -6.376 1.00 12.30 C ATOM 412 CD1 TRP A 31 22.276 1.018 -7.365 1.00 24.43 C ATOM 413 CD2 TRP A 31 22.353 0.719 -5.146 1.00 70.03 C ATOM 414 NE1 TRP A 31 22.985 2.063 -6.824 1.00 10.24 N ATOM 415 CE2 TRP A 31 23.045 1.904 -5.465 1.00 23.25 C ATOM 416 CE3 TRP A 31 22.267 0.328 -3.807 1.00 64.15 C ATOM 417 CZ2 TRP A 31 23.648 2.697 -4.492 1.00 50.42 C ATOM 418 CZ3 TRP A 31 22.866 1.116 -2.844 1.00 4.53 C ATOM 419 CH2 TRP A 31 23.549 2.291 -3.189 1.00 73.54 C ATOM 0 H TRP A 31 20.364 -0.243 -9.493 1.00 33.43 H new ATOM 0 HA TRP A 31 19.233 -1.775 -7.414 1.00 15.41 H new ATOM 0 HB2 TRP A 31 20.650 -1.375 -5.580 1.00 62.54 H new ATOM 0 HB3 TRP A 31 21.743 -1.897 -6.847 1.00 62.54 H new ATOM 0 HD1 TRP A 31 22.071 0.888 -8.417 1.00 24.43 H new ATOM 0 HE1 TRP A 31 23.400 2.833 -7.349 1.00 10.24 H new ATOM 0 HE3 TRP A 31 21.742 -0.574 -3.530 1.00 64.15 H new ATOM 0 HZ2 TRP A 31 24.176 3.601 -4.757 1.00 50.42 H new ATOM 0 HZ3 TRP A 31 22.807 0.822 -1.806 1.00 4.53 H new ATOM 0 HH2 TRP A 31 24.005 2.886 -2.412 1.00 73.54 H new ATOM 430 N CYS A 32 18.294 0.397 -6.427 1.00 24.54 N ATOM 431 CA CYS A 32 17.528 1.605 -6.146 1.00 60.34 C ATOM 432 C CYS A 32 18.439 2.724 -5.651 1.00 42.12 C ATOM 433 O CYS A 32 18.761 2.799 -4.465 1.00 42.32 O ATOM 434 CB CYS A 32 16.444 1.316 -5.106 1.00 2.42 C ATOM 435 SG CYS A 32 15.265 0.019 -5.600 1.00 63.51 S ATOM 0 H CYS A 32 18.057 -0.399 -5.836 1.00 24.54 H new ATOM 0 HA CYS A 32 17.055 1.929 -7.073 1.00 60.34 H new ATOM 0 HB2 CYS A 32 16.922 1.021 -4.172 1.00 2.42 H new ATOM 0 HB3 CYS A 32 15.893 2.235 -4.906 1.00 2.42 H new ATOM 440 N LYS A 33 18.852 3.593 -6.568 1.00 74.11 N ATOM 441 CA LYS A 33 19.724 4.710 -6.227 1.00 2.04 C ATOM 442 C LYS A 33 18.936 6.014 -6.153 1.00 74.32 C ATOM 443 O LYS A 33 18.007 6.233 -6.931 1.00 13.11 O ATOM 444 CB LYS A 33 20.849 4.839 -7.257 1.00 14.04 C ATOM 445 CG LYS A 33 20.360 4.832 -8.695 1.00 32.23 C ATOM 446 CD LYS A 33 21.217 5.722 -9.579 1.00 73.34 C ATOM 447 CE LYS A 33 22.590 5.113 -9.818 1.00 41.52 C ATOM 448 NZ LYS A 33 23.184 5.572 -11.105 1.00 33.12 N ATOM 0 H LYS A 33 18.596 3.544 -7.554 1.00 74.11 H new ATOM 0 HA LYS A 33 20.158 4.513 -5.247 1.00 2.04 H new ATOM 0 HB2 LYS A 33 21.395 5.764 -7.072 1.00 14.04 H new ATOM 0 HB3 LYS A 33 21.554 4.019 -7.118 1.00 14.04 H new ATOM 0 HG2 LYS A 33 20.375 3.812 -9.080 1.00 32.23 H new ATOM 0 HG3 LYS A 33 19.325 5.171 -8.730 1.00 32.23 H new ATOM 0 HD2 LYS A 33 20.716 5.879 -10.534 1.00 73.34 H new ATOM 0 HD3 LYS A 33 21.328 6.701 -9.113 1.00 73.34 H new ATOM 0 HE2 LYS A 33 23.254 5.380 -8.996 1.00 41.52 H new ATOM 0 HE3 LYS A 33 22.509 4.026 -9.822 1.00 41.52 H new ATOM 0 HZ1 LYS A 33 24.169 5.246 -11.169 1.00 33.12 H new ATOM 0 HZ2 LYS A 33 22.638 5.180 -11.899 1.00 33.12 H new ATOM 0 HZ3 LYS A 33 23.160 6.611 -11.147 1.00 33.12 H new ATOM 462 N TYR A 34 19.313 6.876 -5.215 1.00 74.44 N ATOM 463 CA TYR A 34 18.640 8.157 -5.040 1.00 52.34 C ATOM 464 C TYR A 34 18.711 8.989 -6.317 1.00 61.14 C ATOM 465 O TYR A 34 19.794 9.260 -6.834 1.00 4.31 O ATOM 466 CB TYR A 34 19.266 8.931 -3.879 1.00 13.21 C ATOM 467 CG TYR A 34 18.771 8.489 -2.520 1.00 51.23 C ATOM 468 CD1 TYR A 34 17.411 8.386 -2.255 1.00 30.25 C ATOM 469 CD2 TYR A 34 19.663 8.176 -1.502 1.00 51.11 C ATOM 470 CE1 TYR A 34 16.954 7.983 -1.015 1.00 1.05 C ATOM 471 CE2 TYR A 34 19.215 7.771 -0.260 1.00 1.13 C ATOM 472 CZ TYR A 34 17.860 7.676 -0.021 1.00 11.44 C ATOM 473 OH TYR A 34 17.410 7.275 1.216 1.00 31.32 O ATOM 0 H TYR A 34 20.081 6.711 -4.564 1.00 74.44 H new ATOM 0 HA TYR A 34 17.592 7.960 -4.814 1.00 52.34 H new ATOM 0 HB2 TYR A 34 20.349 8.814 -3.918 1.00 13.21 H new ATOM 0 HB3 TYR A 34 19.055 9.993 -4.006 1.00 13.21 H new ATOM 0 HD1 TYR A 34 16.699 8.625 -3.031 1.00 30.25 H new ATOM 0 HD2 TYR A 34 20.725 8.251 -1.685 1.00 51.11 H new ATOM 0 HE1 TYR A 34 15.893 7.909 -0.825 1.00 1.05 H new ATOM 0 HE2 TYR A 34 19.922 7.530 0.520 1.00 1.13 H new ATOM 0 HH TYR A 34 18.176 7.096 1.801 1.00 31.32 H new ATOM 483 N GLU A 35 17.548 9.390 -6.820 1.00 53.32 N ATOM 484 CA GLU A 35 17.478 10.191 -8.037 1.00 33.11 C ATOM 485 C GLU A 35 17.641 11.675 -7.722 1.00 24.02 C ATOM 486 O GLU A 35 16.740 12.307 -7.170 1.00 10.33 O ATOM 487 CB GLU A 35 16.147 9.954 -8.754 1.00 13.33 C ATOM 488 CG GLU A 35 16.116 8.676 -9.574 1.00 61.22 C ATOM 489 CD GLU A 35 15.139 8.749 -10.732 1.00 21.44 C ATOM 490 OE1 GLU A 35 13.934 8.954 -10.479 1.00 53.22 O ATOM 491 OE2 GLU A 35 15.581 8.600 -11.890 1.00 50.03 O ATOM 0 H GLU A 35 16.642 9.174 -6.404 1.00 53.32 H new ATOM 0 HA GLU A 35 18.295 9.884 -8.691 1.00 33.11 H new ATOM 0 HB2 GLU A 35 15.347 9.921 -8.015 1.00 13.33 H new ATOM 0 HB3 GLU A 35 15.941 10.801 -9.409 1.00 13.33 H new ATOM 0 HG2 GLU A 35 17.115 8.471 -9.959 1.00 61.22 H new ATOM 0 HG3 GLU A 35 15.846 7.841 -8.928 1.00 61.22 H new ATOM 498 N LEU A 36 18.798 12.225 -8.076 1.00 32.32 N ATOM 499 CA LEU A 36 19.082 13.635 -7.831 1.00 35.51 C ATOM 500 C LEU A 36 19.555 14.324 -9.106 1.00 51.24 C ATOM 501 O LEU A 36 19.815 15.527 -9.114 1.00 4.23 O ATOM 502 CB LEU A 36 20.140 13.779 -6.736 1.00 41.42 C ATOM 503 CG LEU A 36 19.617 13.838 -5.300 1.00 62.35 C ATOM 504 CD1 LEU A 36 20.712 13.452 -4.318 1.00 32.23 C ATOM 505 CD2 LEU A 36 19.079 15.226 -4.985 1.00 24.33 C ATOM 0 H LEU A 36 19.554 11.716 -8.533 1.00 32.32 H new ATOM 0 HA LEU A 36 18.160 14.115 -7.502 1.00 35.51 H new ATOM 0 HB2 LEU A 36 20.832 12.941 -6.815 1.00 41.42 H new ATOM 0 HB3 LEU A 36 20.714 14.685 -6.930 1.00 41.42 H new ATOM 0 HG LEU A 36 18.800 13.123 -5.201 1.00 62.35 H new ATOM 0 HD11 LEU A 36 20.322 13.500 -3.301 1.00 32.23 H new ATOM 0 HD12 LEU A 36 21.050 12.438 -4.530 1.00 32.23 H new ATOM 0 HD13 LEU A 36 21.550 14.142 -4.418 1.00 32.23 H new ATOM 0 HD21 LEU A 36 18.711 15.249 -3.959 1.00 24.33 H new ATOM 0 HD22 LEU A 36 19.876 15.960 -5.102 1.00 24.33 H new ATOM 0 HD23 LEU A 36 18.264 15.464 -5.668 1.00 24.33 H new TER 517 LEU A 36