USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 253 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 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= -0.257 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -98:sc= 1.2 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 CYS SG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 130:sc= 0.761 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0.0774 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -0.567 X(o=-0.57,f=-0.32) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 5 -10.092 -4.628 15.988 1.00 45.21 N ATOM 2 CA GLY A 5 -9.802 -3.831 14.810 1.00 71.42 C ATOM 3 C GLY A 5 -8.486 -3.088 14.922 1.00 4.54 C ATOM 4 O GLY A 5 -7.917 -2.664 13.916 1.00 30.42 O ATOM 0 HA2 GLY A 5 -9.776 -4.479 13.934 1.00 71.42 H new ATOM 0 HA3 GLY A 5 -10.608 -3.114 14.653 1.00 71.42 H new ATOM 8 N ALA A 6 -8.001 -2.926 16.150 1.00 71.45 N ATOM 9 CA ALA A 6 -6.745 -2.229 16.389 1.00 63.50 C ATOM 10 C ALA A 6 -5.588 -2.921 15.676 1.00 60.12 C ATOM 11 O ALA A 6 -5.594 -4.140 15.504 1.00 42.31 O ATOM 12 CB ALA A 6 -6.468 -2.138 17.882 1.00 3.24 C ATOM 0 H ALA A 6 -8.460 -3.269 16.994 1.00 71.45 H new ATOM 0 HA ALA A 6 -6.835 -1.221 15.985 1.00 63.50 H new ATOM 0 HB1 ALA A 6 -5.526 -1.615 18.046 1.00 3.24 H new ATOM 0 HB2 ALA A 6 -7.276 -1.592 18.369 1.00 3.24 H new ATOM 0 HB3 ALA A 6 -6.403 -3.142 18.302 1.00 3.24 H new ATOM 18 N MET A 7 -4.598 -2.137 15.264 1.00 13.54 N ATOM 19 CA MET A 7 -3.434 -2.676 14.569 1.00 24.24 C ATOM 20 C MET A 7 -2.203 -1.810 14.819 1.00 51.21 C ATOM 21 O MET A 7 -2.318 -0.644 15.193 1.00 33.22 O ATOM 22 CB MET A 7 -3.709 -2.773 13.068 1.00 54.11 C ATOM 23 CG MET A 7 -4.925 -3.619 12.726 1.00 41.32 C ATOM 24 SD MET A 7 -5.218 -3.726 10.951 1.00 73.14 S ATOM 25 CE MET A 7 -7.000 -3.911 10.912 1.00 4.33 C ATOM 0 H MET A 7 -4.578 -1.126 15.399 1.00 13.54 H new ATOM 0 HA MET A 7 -3.239 -3.675 14.959 1.00 24.24 H new ATOM 0 HB2 MET A 7 -3.851 -1.769 12.667 1.00 54.11 H new ATOM 0 HB3 MET A 7 -2.833 -3.193 12.573 1.00 54.11 H new ATOM 0 HG2 MET A 7 -4.790 -4.623 13.129 1.00 41.32 H new ATOM 0 HG3 MET A 7 -5.805 -3.196 13.211 1.00 41.32 H new ATOM 0 HE1 MET A 7 -7.335 -3.990 9.878 1.00 4.33 H new ATOM 0 HE2 MET A 7 -7.284 -4.812 11.456 1.00 4.33 H new ATOM 0 HE3 MET A 7 -7.466 -3.043 11.379 1.00 4.33 H new ATOM 35 N GLY A 8 -1.025 -2.389 14.608 1.00 44.14 N ATOM 36 CA GLY A 8 0.210 -1.655 14.815 1.00 71.21 C ATOM 37 C GLY A 8 0.968 -1.419 13.523 1.00 31.34 C ATOM 38 O GLY A 8 0.583 -0.572 12.716 1.00 22.23 O ATOM 0 H GLY A 8 -0.904 -3.353 14.297 1.00 44.14 H new ATOM 0 HA2 GLY A 8 -0.015 -0.696 15.281 1.00 71.21 H new ATOM 0 HA3 GLY A 8 0.844 -2.206 15.509 1.00 71.21 H new ATOM 42 N SER A 9 2.048 -2.168 13.328 1.00 14.21 N ATOM 43 CA SER A 9 2.865 -2.031 12.128 1.00 51.33 C ATOM 44 C SER A 9 3.490 -0.641 12.051 1.00 64.14 C ATOM 45 O SER A 9 2.814 0.340 11.742 1.00 63.33 O ATOM 46 CB SER A 9 2.021 -2.293 10.879 1.00 52.31 C ATOM 47 OG SER A 9 0.892 -3.092 11.185 1.00 52.14 O ATOM 0 H SER A 9 2.378 -2.875 13.985 1.00 14.21 H new ATOM 0 HA SER A 9 3.667 -2.768 12.178 1.00 51.33 H new ATOM 0 HB2 SER A 9 1.694 -1.345 10.452 1.00 52.31 H new ATOM 0 HB3 SER A 9 2.629 -2.791 10.123 1.00 52.31 H new ATOM 0 HG SER A 9 0.368 -3.244 10.371 1.00 52.14 H new ATOM 53 N VAL A 10 4.787 -0.566 12.335 1.00 75.33 N ATOM 54 CA VAL A 10 5.506 0.702 12.297 1.00 72.14 C ATOM 55 C VAL A 10 5.483 1.305 10.897 1.00 72.41 C ATOM 56 O VAL A 10 4.898 0.737 9.974 1.00 21.45 O ATOM 57 CB VAL A 10 6.969 0.531 12.747 1.00 55.10 C ATOM 58 CG1 VAL A 10 7.031 0.026 14.181 1.00 64.54 C ATOM 59 CG2 VAL A 10 7.708 -0.411 11.808 1.00 1.54 C ATOM 0 H VAL A 10 5.361 -1.369 12.594 1.00 75.33 H new ATOM 0 HA VAL A 10 4.998 1.375 12.987 1.00 72.14 H new ATOM 0 HB VAL A 10 7.459 1.504 12.709 1.00 55.10 H new ATOM 0 HG11 VAL A 10 8.072 -0.089 14.482 1.00 64.54 H new ATOM 0 HG12 VAL A 10 6.540 0.742 14.840 1.00 64.54 H new ATOM 0 HG13 VAL A 10 6.525 -0.937 14.250 1.00 64.54 H new ATOM 0 HG21 VAL A 10 8.740 -0.521 12.141 1.00 1.54 H new ATOM 0 HG22 VAL A 10 7.220 -1.386 11.812 1.00 1.54 H new ATOM 0 HG23 VAL A 10 7.694 -0.003 10.798 1.00 1.54 H new ATOM 69 N ASP A 11 6.124 2.458 10.746 1.00 51.24 N ATOM 70 CA ASP A 11 6.179 3.139 9.457 1.00 25.05 C ATOM 71 C ASP A 11 7.470 2.800 8.718 1.00 33.15 C ATOM 72 O ASP A 11 8.563 2.912 9.275 1.00 15.21 O ATOM 73 CB ASP A 11 6.069 4.652 9.651 1.00 50.40 C ATOM 74 CG ASP A 11 7.006 5.168 10.725 1.00 34.25 C ATOM 75 OD1 ASP A 11 8.224 5.247 10.463 1.00 64.23 O ATOM 76 OD2 ASP A 11 6.521 5.491 11.831 1.00 52.44 O ATOM 0 H ASP A 11 6.613 2.941 11.500 1.00 51.24 H new ATOM 0 HA ASP A 11 5.337 2.796 8.856 1.00 25.05 H new ATOM 0 HB2 ASP A 11 6.290 5.153 8.709 1.00 50.40 H new ATOM 0 HB3 ASP A 11 5.043 4.908 9.915 1.00 50.40 H new ATOM 81 N SER A 12 7.336 2.384 7.464 1.00 41.32 N ATOM 82 CA SER A 12 8.492 2.024 6.650 1.00 35.14 C ATOM 83 C SER A 12 8.633 2.968 5.460 1.00 22.12 C ATOM 84 O SER A 12 9.717 3.116 4.897 1.00 64.13 O ATOM 85 CB SER A 12 8.366 0.581 6.159 1.00 61.11 C ATOM 86 OG SER A 12 8.369 -0.330 7.245 1.00 21.01 O ATOM 0 H SER A 12 6.439 2.287 6.988 1.00 41.32 H new ATOM 0 HA SER A 12 9.384 2.113 7.270 1.00 35.14 H new ATOM 0 HB2 SER A 12 7.445 0.467 5.588 1.00 61.11 H new ATOM 0 HB3 SER A 12 9.190 0.350 5.484 1.00 61.11 H new ATOM 0 HG SER A 12 8.286 -1.245 6.905 1.00 21.01 H new ATOM 92 N ALA A 13 7.529 3.604 5.081 1.00 25.43 N ATOM 93 CA ALA A 13 7.529 4.534 3.960 1.00 21.13 C ATOM 94 C ALA A 13 7.863 3.821 2.655 1.00 43.12 C ATOM 95 O ALA A 13 9.034 3.667 2.301 1.00 14.25 O ATOM 96 CB ALA A 13 8.515 5.665 4.213 1.00 1.13 C ATOM 0 H ALA A 13 6.623 3.491 5.535 1.00 25.43 H new ATOM 0 HA ALA A 13 6.527 4.953 3.868 1.00 21.13 H new ATOM 0 HB1 ALA A 13 8.505 6.353 3.367 1.00 1.13 H new ATOM 0 HB2 ALA A 13 8.230 6.200 5.119 1.00 1.13 H new ATOM 0 HB3 ALA A 13 9.517 5.254 4.334 1.00 1.13 H new ATOM 102 N ASP A 14 6.830 3.385 1.942 1.00 10.32 N ATOM 103 CA ASP A 14 7.015 2.688 0.675 1.00 30.13 C ATOM 104 C ASP A 14 6.372 3.463 -0.471 1.00 32.53 C ATOM 105 O ASP A 14 7.044 3.852 -1.425 1.00 61.23 O ATOM 106 CB ASP A 14 6.420 1.280 0.752 1.00 3.25 C ATOM 107 CG ASP A 14 7.443 0.203 0.450 1.00 44.10 C ATOM 108 OD1 ASP A 14 8.253 0.398 -0.482 1.00 21.43 O ATOM 109 OD2 ASP A 14 7.434 -0.834 1.144 1.00 30.31 O ATOM 0 H ASP A 14 5.856 3.502 2.220 1.00 10.32 H new ATOM 0 HA ASP A 14 8.085 2.612 0.483 1.00 30.13 H new ATOM 0 HB2 ASP A 14 6.008 1.117 1.748 1.00 3.25 H new ATOM 0 HB3 ASP A 14 5.592 1.199 0.047 1.00 3.25 H new ATOM 114 N ALA A 15 5.065 3.684 -0.369 1.00 73.43 N ATOM 115 CA ALA A 15 4.331 4.413 -1.396 1.00 13.35 C ATOM 116 C ALA A 15 2.889 4.662 -0.967 1.00 52.23 C ATOM 117 O ALA A 15 1.951 4.188 -1.607 1.00 25.11 O ATOM 118 CB ALA A 15 4.369 3.652 -2.713 1.00 21.12 C ATOM 0 H ALA A 15 4.493 3.369 0.414 1.00 73.43 H new ATOM 0 HA ALA A 15 4.813 5.381 -1.535 1.00 13.35 H new ATOM 0 HB1 ALA A 15 3.817 4.208 -3.471 1.00 21.12 H new ATOM 0 HB2 ALA A 15 5.404 3.531 -3.034 1.00 21.12 H new ATOM 0 HB3 ALA A 15 3.914 2.671 -2.579 1.00 21.12 H new ATOM 124 N GLY A 16 2.719 5.408 0.120 1.00 70.12 N ATOM 125 CA GLY A 16 1.388 5.706 0.615 1.00 63.32 C ATOM 126 C GLY A 16 0.482 6.270 -0.462 1.00 33.43 C ATOM 127 O GLY A 16 -0.626 5.778 -0.671 1.00 20.15 O ATOM 0 H GLY A 16 3.480 5.811 0.667 1.00 70.12 H new ATOM 0 HA2 GLY A 16 0.943 4.798 1.021 1.00 63.32 H new ATOM 0 HA3 GLY A 16 1.460 6.420 1.435 1.00 63.32 H new ATOM 131 N GLY A 17 0.954 7.307 -1.145 1.00 54.41 N ATOM 132 CA GLY A 17 0.165 7.923 -2.196 1.00 54.51 C ATOM 133 C GLY A 17 -0.336 6.915 -3.212 1.00 13.25 C ATOM 134 O GLY A 17 0.077 5.757 -3.203 1.00 52.12 O ATOM 0 H GLY A 17 1.868 7.732 -0.990 1.00 54.41 H new ATOM 0 HA2 GLY A 17 -0.686 8.440 -1.752 1.00 54.51 H new ATOM 0 HA3 GLY A 17 0.767 8.677 -2.703 1.00 54.51 H new ATOM 138 N GLY A 18 -1.233 7.358 -4.089 1.00 62.04 N ATOM 139 CA GLY A 18 -1.778 6.473 -5.102 1.00 71.42 C ATOM 140 C GLY A 18 -2.304 7.226 -6.307 1.00 74.54 C ATOM 141 O GLY A 18 -2.160 8.445 -6.397 1.00 72.31 O ATOM 0 H GLY A 18 -1.591 8.313 -4.116 1.00 62.04 H new ATOM 0 HA2 GLY A 18 -1.006 5.774 -5.423 1.00 71.42 H new ATOM 0 HA3 GLY A 18 -2.583 5.881 -4.668 1.00 71.42 H new ATOM 145 N SER A 19 -2.915 6.498 -7.238 1.00 0.25 N ATOM 146 CA SER A 19 -3.460 7.104 -8.446 1.00 32.00 C ATOM 147 C SER A 19 -4.573 6.241 -9.033 1.00 2.34 C ATOM 148 O SER A 19 -5.532 6.752 -9.609 1.00 42.22 O ATOM 149 CB SER A 19 -2.354 7.305 -9.485 1.00 5.25 C ATOM 150 OG SER A 19 -2.260 6.190 -10.353 1.00 21.32 O ATOM 0 H SER A 19 -3.044 5.488 -7.178 1.00 0.25 H new ATOM 0 HA SER A 19 -3.879 8.074 -8.178 1.00 32.00 H new ATOM 0 HB2 SER A 19 -2.556 8.205 -10.065 1.00 5.25 H new ATOM 0 HB3 SER A 19 -1.400 7.458 -8.980 1.00 5.25 H new ATOM 0 HG SER A 19 -1.548 6.344 -11.008 1.00 21.32 H new ATOM 156 N GLY A 20 -4.436 4.927 -8.882 1.00 44.31 N ATOM 157 CA GLY A 20 -5.436 4.013 -9.402 1.00 43.03 C ATOM 158 C GLY A 20 -5.555 2.751 -8.570 1.00 51.43 C ATOM 159 O GLY A 20 -6.410 2.659 -7.689 1.00 35.30 O ATOM 0 H GLY A 20 -3.651 4.480 -8.409 1.00 44.31 H new ATOM 0 HA2 GLY A 20 -6.402 4.516 -9.434 1.00 43.03 H new ATOM 0 HA3 GLY A 20 -5.182 3.746 -10.428 1.00 43.03 H new ATOM 163 N TRP A 21 -4.699 1.776 -8.851 1.00 44.43 N ATOM 164 CA TRP A 21 -4.714 0.513 -8.123 1.00 63.21 C ATOM 165 C TRP A 21 -4.445 0.735 -6.639 1.00 50.50 C ATOM 166 O TRP A 21 -4.858 -0.063 -5.796 1.00 44.32 O ATOM 167 CB TRP A 21 -3.672 -0.446 -8.703 1.00 74.22 C ATOM 168 CG TRP A 21 -2.483 0.252 -9.290 1.00 63.25 C ATOM 169 CD1 TRP A 21 -1.798 1.301 -8.747 1.00 30.22 C ATOM 170 CD2 TRP A 21 -1.841 -0.048 -10.534 1.00 3.41 C ATOM 171 NE1 TRP A 21 -0.769 1.671 -9.577 1.00 11.41 N ATOM 172 CE2 TRP A 21 -0.773 0.860 -10.680 1.00 64.52 C ATOM 173 CE3 TRP A 21 -2.063 -0.994 -11.537 1.00 63.33 C ATOM 174 CZ2 TRP A 21 0.068 0.845 -11.790 1.00 15.34 C ATOM 175 CZ3 TRP A 21 -1.227 -1.006 -12.638 1.00 22.42 C ATOM 176 CH2 TRP A 21 -0.171 -0.092 -12.757 1.00 34.44 C ATOM 0 H TRP A 21 -3.986 1.836 -9.578 1.00 44.43 H new ATOM 0 HA TRP A 21 -5.705 0.073 -8.232 1.00 63.21 H new ATOM 0 HB2 TRP A 21 -3.336 -1.123 -7.918 1.00 74.22 H new ATOM 0 HB3 TRP A 21 -4.141 -1.058 -9.473 1.00 74.22 H new ATOM 0 HD1 TRP A 21 -2.031 1.771 -7.803 1.00 30.22 H new ATOM 0 HE1 TRP A 21 -0.108 2.428 -9.400 1.00 11.41 H new ATOM 0 HE3 TRP A 21 -2.873 -1.703 -11.454 1.00 63.33 H new ATOM 0 HZ2 TRP A 21 0.881 1.549 -11.884 1.00 15.34 H new ATOM 0 HZ3 TRP A 21 -1.390 -1.732 -13.420 1.00 22.42 H new ATOM 0 HH2 TRP A 21 0.466 -0.128 -13.629 1.00 34.44 H new ATOM 187 N LEU A 22 -3.753 1.826 -6.325 1.00 35.43 N ATOM 188 CA LEU A 22 -3.431 2.154 -4.941 1.00 11.11 C ATOM 189 C LEU A 22 -4.688 2.533 -4.164 1.00 1.52 C ATOM 190 O LEU A 22 -4.616 2.924 -2.998 1.00 21.33 O ATOM 191 CB LEU A 22 -2.421 3.302 -4.891 1.00 12.33 C ATOM 192 CG LEU A 22 -1.007 2.972 -5.369 1.00 3.21 C ATOM 193 CD1 LEU A 22 -0.792 1.467 -5.403 1.00 1.35 C ATOM 194 CD2 LEU A 22 -0.752 3.581 -6.740 1.00 43.23 C ATOM 0 H LEU A 22 -3.405 2.497 -7.010 1.00 35.43 H new ATOM 0 HA LEU A 22 -2.992 1.271 -4.477 1.00 11.11 H new ATOM 0 HB2 LEU A 22 -2.805 4.124 -5.495 1.00 12.33 H new ATOM 0 HB3 LEU A 22 -2.361 3.662 -3.864 1.00 12.33 H new ATOM 0 HG LEU A 22 -0.296 3.403 -4.664 1.00 3.21 H new ATOM 0 HD11 LEU A 22 0.220 1.252 -5.746 1.00 1.35 H new ATOM 0 HD12 LEU A 22 -0.931 1.057 -4.403 1.00 1.35 H new ATOM 0 HD13 LEU A 22 -1.510 1.012 -6.085 1.00 1.35 H new ATOM 0 HD21 LEU A 22 0.259 3.336 -7.065 1.00 43.23 H new ATOM 0 HD22 LEU A 22 -1.470 3.180 -7.455 1.00 43.23 H new ATOM 0 HD23 LEU A 22 -0.863 4.664 -6.683 1.00 43.23 H new ATOM 206 N THR A 23 -5.839 2.415 -4.817 1.00 13.11 N ATOM 207 CA THR A 23 -7.112 2.743 -4.188 1.00 14.41 C ATOM 208 C THR A 23 -7.555 1.642 -3.233 1.00 24.44 C ATOM 209 O THR A 23 -8.715 1.586 -2.827 1.00 5.40 O ATOM 210 CB THR A 23 -8.216 2.971 -5.238 1.00 52.02 C ATOM 211 OG1 THR A 23 -8.290 1.846 -6.121 1.00 75.25 O ATOM 212 CG2 THR A 23 -7.947 4.235 -6.041 1.00 73.10 C ATOM 0 H THR A 23 -5.916 2.094 -5.782 1.00 13.11 H new ATOM 0 HA THR A 23 -6.958 3.665 -3.627 1.00 14.41 H new ATOM 0 HB THR A 23 -9.166 3.087 -4.716 1.00 52.02 H new ATOM 0 HG1 THR A 23 -7.799 2.044 -6.945 1.00 75.25 H new ATOM 0 HG21 THR A 23 -8.740 4.375 -6.776 1.00 73.10 H new ATOM 0 HG22 THR A 23 -7.919 5.093 -5.370 1.00 73.10 H new ATOM 0 HG23 THR A 23 -6.989 4.144 -6.553 1.00 73.10 H new ATOM 220 N GLY A 24 -6.622 0.764 -2.876 1.00 3.13 N ATOM 221 CA GLY A 24 -6.936 -0.325 -1.969 1.00 45.42 C ATOM 222 C GLY A 24 -6.700 -1.685 -2.595 1.00 24.41 C ATOM 223 O GLY A 24 -7.589 -2.538 -2.595 1.00 24.10 O ATOM 0 H GLY A 24 -5.655 0.788 -3.199 1.00 3.13 H new ATOM 0 HA2 GLY A 24 -6.328 -0.232 -1.069 1.00 45.42 H new ATOM 0 HA3 GLY A 24 -7.978 -0.247 -1.659 1.00 45.42 H new ATOM 227 N TRP A 25 -5.502 -1.890 -3.131 1.00 12.44 N ATOM 228 CA TRP A 25 -5.154 -3.156 -3.764 1.00 44.12 C ATOM 229 C TRP A 25 -3.850 -3.708 -3.198 1.00 31.44 C ATOM 230 O TRP A 25 -3.021 -4.247 -3.933 1.00 13.05 O ATOM 231 CB TRP A 25 -5.030 -2.975 -5.278 1.00 71.43 C ATOM 232 CG TRP A 25 -3.641 -2.636 -5.725 1.00 31.24 C ATOM 233 CD1 TRP A 25 -2.867 -1.601 -5.281 1.00 72.40 C ATOM 234 CD2 TRP A 25 -2.861 -3.331 -6.703 1.00 74.31 C ATOM 235 NE1 TRP A 25 -1.653 -1.612 -5.925 1.00 32.45 N ATOM 236 CE2 TRP A 25 -1.625 -2.664 -6.802 1.00 22.12 C ATOM 237 CE3 TRP A 25 -3.086 -4.454 -7.504 1.00 65.03 C ATOM 238 CZ2 TRP A 25 -0.620 -3.082 -7.671 1.00 20.44 C ATOM 239 CZ3 TRP A 25 -2.088 -4.868 -8.367 1.00 32.43 C ATOM 240 CH2 TRP A 25 -0.867 -4.184 -8.443 1.00 30.11 C ATOM 0 H TRP A 25 -4.755 -1.195 -3.140 1.00 12.44 H new ATOM 0 HA TRP A 25 -5.951 -3.870 -3.554 1.00 44.12 H new ATOM 0 HB2 TRP A 25 -5.349 -3.892 -5.773 1.00 71.43 H new ATOM 0 HB3 TRP A 25 -5.710 -2.186 -5.599 1.00 71.43 H new ATOM 0 HD1 TRP A 25 -3.165 -0.880 -4.534 1.00 72.40 H new ATOM 0 HE1 TRP A 25 -0.896 -0.945 -5.774 1.00 32.45 H new ATOM 0 HE3 TRP A 25 -4.023 -4.989 -7.450 1.00 65.03 H new ATOM 0 HZ2 TRP A 25 0.321 -2.555 -7.733 1.00 20.44 H new ATOM 0 HZ3 TRP A 25 -2.252 -5.733 -8.993 1.00 32.43 H new ATOM 0 HH2 TRP A 25 -0.106 -4.534 -9.125 1.00 30.11 H new ATOM 251 N LEU A 26 -3.674 -3.571 -1.888 1.00 51.24 N ATOM 252 CA LEU A 26 -2.471 -4.056 -1.223 1.00 61.13 C ATOM 253 C LEU A 26 -2.795 -4.587 0.170 1.00 23.12 C ATOM 254 O LEU A 26 -3.836 -4.280 0.752 1.00 42.50 O ATOM 255 CB LEU A 26 -1.431 -2.938 -1.127 1.00 24.13 C ATOM 256 CG LEU A 26 -1.970 -1.549 -0.782 1.00 44.15 C ATOM 257 CD1 LEU A 26 -2.600 -0.903 -2.007 1.00 4.53 C ATOM 258 CD2 LEU A 26 -2.977 -1.634 0.355 1.00 45.20 C ATOM 0 H LEU A 26 -4.350 -3.128 -1.266 1.00 51.24 H new ATOM 0 HA LEU A 26 -2.062 -4.873 -1.817 1.00 61.13 H new ATOM 0 HB2 LEU A 26 -0.695 -3.218 -0.374 1.00 24.13 H new ATOM 0 HB3 LEU A 26 -0.905 -2.876 -2.080 1.00 24.13 H new ATOM 0 HG LEU A 26 -1.136 -0.927 -0.456 1.00 44.15 H new ATOM 0 HD11 LEU A 26 -2.978 0.085 -1.743 1.00 4.53 H new ATOM 0 HD12 LEU A 26 -1.851 -0.807 -2.793 1.00 4.53 H new ATOM 0 HD13 LEU A 26 -3.422 -1.523 -2.363 1.00 4.53 H new ATOM 0 HD21 LEU A 26 -3.349 -0.636 0.586 1.00 45.20 H new ATOM 0 HD22 LEU A 26 -3.809 -2.272 0.057 1.00 45.20 H new ATOM 0 HD23 LEU A 26 -2.495 -2.055 1.237 1.00 45.20 H new ATOM 270 N PRO A 27 -1.882 -5.401 0.720 1.00 24.34 N ATOM 271 CA PRO A 27 -2.047 -5.989 2.053 1.00 5.24 C ATOM 272 C PRO A 27 -1.934 -4.950 3.163 1.00 5.12 C ATOM 273 O PRO A 27 -1.978 -3.746 2.909 1.00 43.43 O ATOM 274 CB PRO A 27 -0.896 -6.994 2.143 1.00 63.45 C ATOM 275 CG PRO A 27 0.137 -6.472 1.204 1.00 10.43 C ATOM 276 CD PRO A 27 -0.617 -5.809 0.085 1.00 74.45 C ATOM 0 HA PRO A 27 -3.033 -6.436 2.181 1.00 5.24 H new ATOM 0 HB2 PRO A 27 -0.509 -7.062 3.160 1.00 63.45 H new ATOM 0 HB3 PRO A 27 -1.221 -7.995 1.858 1.00 63.45 H new ATOM 0 HG2 PRO A 27 0.796 -5.763 1.704 1.00 10.43 H new ATOM 0 HG3 PRO A 27 0.765 -7.279 0.827 1.00 10.43 H new ATOM 0 HD2 PRO A 27 -0.073 -4.953 -0.314 1.00 74.45 H new ATOM 0 HD3 PRO A 27 -0.787 -6.494 -0.746 1.00 74.45 H new ATOM 284 N THR A 28 -1.786 -5.422 4.398 1.00 2.20 N ATOM 285 CA THR A 28 -1.666 -4.534 5.547 1.00 75.24 C ATOM 286 C THR A 28 -0.510 -3.557 5.369 1.00 14.05 C ATOM 287 O THR A 28 -0.422 -2.550 6.072 1.00 74.34 O ATOM 288 CB THR A 28 -1.458 -5.327 6.850 1.00 31.52 C ATOM 289 OG1 THR A 28 -0.158 -5.928 6.856 1.00 13.15 O ATOM 290 CG2 THR A 28 -2.521 -6.405 7.004 1.00 12.24 C ATOM 0 H THR A 28 -1.746 -6.415 4.627 1.00 2.20 H new ATOM 0 HA THR A 28 -2.601 -3.977 5.615 1.00 75.24 H new ATOM 0 HB THR A 28 -1.542 -4.634 7.687 1.00 31.52 H new ATOM 0 HG1 THR A 28 -0.033 -6.429 7.689 1.00 13.15 H new ATOM 0 HG21 THR A 28 -2.353 -6.952 7.932 1.00 12.24 H new ATOM 0 HG22 THR A 28 -3.508 -5.942 7.029 1.00 12.24 H new ATOM 0 HG23 THR A 28 -2.465 -7.094 6.161 1.00 12.24 H new ATOM 298 N TRP A 29 0.374 -3.860 4.427 1.00 50.22 N ATOM 299 CA TRP A 29 1.526 -3.007 4.156 1.00 2.44 C ATOM 300 C TRP A 29 1.093 -1.696 3.509 1.00 70.55 C ATOM 301 O TRP A 29 1.004 -1.598 2.284 1.00 30.25 O ATOM 302 CB TRP A 29 2.523 -3.732 3.251 1.00 62.23 C ATOM 303 CG TRP A 29 3.093 -4.973 3.868 1.00 24.53 C ATOM 304 CD1 TRP A 29 2.409 -5.939 4.550 1.00 55.34 C ATOM 305 CD2 TRP A 29 4.466 -5.380 3.864 1.00 53.30 C ATOM 306 NE1 TRP A 29 3.273 -6.921 4.969 1.00 61.34 N ATOM 307 CE2 TRP A 29 4.540 -6.602 4.559 1.00 64.21 C ATOM 308 CE3 TRP A 29 5.639 -4.832 3.338 1.00 12.40 C ATOM 309 CZ2 TRP A 29 5.742 -7.283 4.742 1.00 13.40 C ATOM 310 CZ3 TRP A 29 6.830 -5.507 3.520 1.00 75.23 C ATOM 311 CH2 TRP A 29 6.874 -6.722 4.216 1.00 31.22 C ATOM 0 H TRP A 29 0.316 -4.690 3.837 1.00 50.22 H new ATOM 0 HA TRP A 29 2.009 -2.779 5.106 1.00 2.44 H new ATOM 0 HB2 TRP A 29 2.029 -3.994 2.315 1.00 62.23 H new ATOM 0 HB3 TRP A 29 3.338 -3.052 3.002 1.00 62.23 H new ATOM 0 HD1 TRP A 29 1.345 -5.932 4.733 1.00 55.34 H new ATOM 0 HE1 TRP A 29 3.013 -7.753 5.499 1.00 61.34 H new ATOM 0 HE3 TRP A 29 5.615 -3.897 2.798 1.00 12.40 H new ATOM 0 HZ2 TRP A 29 5.779 -8.219 5.279 1.00 13.40 H new ATOM 0 HZ3 TRP A 29 7.743 -5.091 3.119 1.00 75.23 H new ATOM 0 HH2 TRP A 29 7.821 -7.226 4.340 1.00 31.22 H new ATOM 322 N CYS A 30 0.824 -0.693 4.338 1.00 61.44 N ATOM 323 CA CYS A 30 0.399 0.612 3.844 1.00 4.24 C ATOM 324 C CYS A 30 0.827 1.720 4.801 1.00 2.41 C ATOM 325 O CYS A 30 0.026 2.260 5.565 1.00 65.34 O ATOM 326 CB CYS A 30 -1.119 0.641 3.659 1.00 45.32 C ATOM 327 SG CYS A 30 -1.702 1.948 2.553 1.00 30.03 S ATOM 0 H CYS A 30 0.893 -0.758 5.354 1.00 61.44 H new ATOM 0 HA CYS A 30 0.879 0.782 2.880 1.00 4.24 H new ATOM 0 HB2 CYS A 30 -1.445 -0.323 3.269 1.00 45.32 H new ATOM 0 HB3 CYS A 30 -1.591 0.767 4.633 1.00 45.32 H new ATOM 0 HG CYS A 30 -2.997 1.891 2.458 1.00 30.03 H new ATOM 333 N PRO A 31 2.123 2.068 4.762 1.00 22.34 N ATOM 334 CA PRO A 31 2.687 3.114 5.620 1.00 11.42 C ATOM 335 C PRO A 31 2.201 4.507 5.234 1.00 74.25 C ATOM 336 O PRO A 31 1.293 4.653 4.413 1.00 1.32 O ATOM 337 CB PRO A 31 4.194 2.990 5.385 1.00 4.52 C ATOM 338 CG PRO A 31 4.318 2.383 4.030 1.00 53.21 C ATOM 339 CD PRO A 31 3.135 1.468 3.877 1.00 10.31 C ATOM 0 HA PRO A 31 2.392 2.989 6.662 1.00 11.42 H new ATOM 0 HB2 PRO A 31 4.683 3.963 5.429 1.00 4.52 H new ATOM 0 HB3 PRO A 31 4.663 2.363 6.144 1.00 4.52 H new ATOM 0 HG2 PRO A 31 4.320 3.151 3.257 1.00 53.21 H new ATOM 0 HG3 PRO A 31 5.253 1.831 3.933 1.00 53.21 H new ATOM 0 HD2 PRO A 31 2.791 1.426 2.844 1.00 10.31 H new ATOM 0 HD3 PRO A 31 3.375 0.447 4.175 1.00 10.31 H new ATOM 347 N THR A 32 2.809 5.528 5.829 1.00 62.40 N ATOM 348 CA THR A 32 2.437 6.909 5.547 1.00 22.51 C ATOM 349 C THR A 32 3.504 7.606 4.712 1.00 42.11 C ATOM 350 O THR A 32 3.769 8.794 4.893 1.00 3.44 O ATOM 351 CB THR A 32 2.215 7.706 6.846 1.00 15.13 C ATOM 352 OG1 THR A 32 3.341 7.549 7.717 1.00 74.15 O ATOM 353 CG2 THR A 32 0.951 7.246 7.555 1.00 32.33 C ATOM 0 H THR A 32 3.562 5.425 6.510 1.00 62.40 H new ATOM 0 HA THR A 32 1.504 6.877 4.985 1.00 22.51 H new ATOM 0 HB THR A 32 2.103 8.758 6.585 1.00 15.13 H new ATOM 0 HG1 THR A 32 3.192 8.060 8.540 1.00 74.15 H new ATOM 0 HG21 THR A 32 0.816 7.824 8.469 1.00 32.33 H new ATOM 0 HG22 THR A 32 0.092 7.396 6.901 1.00 32.33 H new ATOM 0 HG23 THR A 32 1.038 6.188 7.804 1.00 32.33 H new ATOM 361 N SER A 33 4.113 6.860 3.795 1.00 31.11 N ATOM 362 CA SER A 33 5.154 7.407 2.933 1.00 4.13 C ATOM 363 C SER A 33 4.662 8.660 2.215 1.00 13.55 C ATOM 364 O SER A 33 3.489 9.023 2.308 1.00 53.20 O ATOM 365 CB SER A 33 5.600 6.361 1.910 1.00 63.42 C ATOM 366 OG SER A 33 5.109 6.671 0.617 1.00 75.31 O ATOM 0 H SER A 33 3.903 5.876 3.630 1.00 31.11 H new ATOM 0 HA SER A 33 6.004 7.678 3.559 1.00 4.13 H new ATOM 0 HB2 SER A 33 6.689 6.311 1.887 1.00 63.42 H new ATOM 0 HB3 SER A 33 5.242 5.377 2.212 1.00 63.42 H new ATOM 0 HG SER A 33 5.845 6.636 -0.029 1.00 75.31 H new ATOM 372 N THR A 34 5.569 9.319 1.499 1.00 31.54 N ATOM 373 CA THR A 34 5.229 10.532 0.767 1.00 61.13 C ATOM 374 C THR A 34 4.776 10.208 -0.652 1.00 74.22 C ATOM 375 O THR A 34 3.611 10.402 -1.000 1.00 71.12 O ATOM 376 CB THR A 34 6.425 11.501 0.702 1.00 54.14 C ATOM 377 OG1 THR A 34 7.652 10.779 0.851 1.00 74.53 O ATOM 378 CG2 THR A 34 6.320 12.561 1.788 1.00 14.55 C ATOM 0 H THR A 34 6.544 9.032 1.411 1.00 31.54 H new ATOM 0 HA THR A 34 4.411 11.010 1.307 1.00 61.13 H new ATOM 0 HB THR A 34 6.412 11.994 -0.270 1.00 54.14 H new ATOM 0 HG1 THR A 34 8.406 11.403 0.807 1.00 74.53 H new ATOM 0 HG21 THR A 34 7.175 13.234 1.723 1.00 14.55 H new ATOM 0 HG22 THR A 34 5.400 13.129 1.654 1.00 14.55 H new ATOM 0 HG23 THR A 34 6.310 12.080 2.766 1.00 14.55 H new ATOM 386 N SER A 35 5.702 9.713 -1.467 1.00 60.41 N ATOM 387 CA SER A 35 5.396 9.365 -2.850 1.00 33.23 C ATOM 388 C SER A 35 4.806 10.559 -3.593 1.00 33.40 C ATOM 389 O SER A 35 3.594 10.781 -3.573 1.00 20.14 O ATOM 390 CB SER A 35 4.421 8.187 -2.898 1.00 60.41 C ATOM 391 OG SER A 35 4.411 7.586 -4.181 1.00 55.14 O ATOM 0 H SER A 35 6.670 9.544 -1.194 1.00 60.41 H new ATOM 0 HA SER A 35 6.326 9.078 -3.341 1.00 33.23 H new ATOM 0 HB2 SER A 35 4.702 7.447 -2.149 1.00 60.41 H new ATOM 0 HB3 SER A 35 3.418 8.531 -2.646 1.00 60.41 H new ATOM 0 HG SER A 35 3.781 6.835 -4.186 1.00 55.14 H new ATOM 397 N HIS A 36 5.670 11.326 -4.249 1.00 44.50 N ATOM 398 CA HIS A 36 5.235 12.499 -4.999 1.00 42.55 C ATOM 399 C HIS A 36 6.349 13.004 -5.912 1.00 25.41 C ATOM 400 O HIS A 36 6.305 12.813 -7.128 1.00 73.40 O ATOM 401 CB HIS A 36 4.799 13.610 -4.044 1.00 43.43 C ATOM 402 CG HIS A 36 3.315 13.707 -3.875 1.00 44.02 C ATOM 403 ND1 HIS A 36 2.714 14.044 -2.680 1.00 12.22 N ATOM 404 CD2 HIS A 36 2.309 13.510 -4.758 1.00 31.33 C ATOM 405 CE1 HIS A 36 1.402 14.049 -2.835 1.00 44.35 C ATOM 406 NE2 HIS A 36 1.130 13.728 -4.088 1.00 20.50 N ATOM 0 H HIS A 36 6.675 11.157 -4.277 1.00 44.50 H new ATOM 0 HA HIS A 36 4.386 12.209 -5.617 1.00 42.55 H new ATOM 0 HB2 HIS A 36 5.257 13.440 -3.069 1.00 43.43 H new ATOM 0 HB3 HIS A 36 5.177 14.564 -4.412 1.00 43.43 H new ATOM 0 HD2 HIS A 36 2.414 13.233 -5.797 1.00 31.33 H new ATOM 0 HE1 HIS A 36 0.676 14.277 -2.069 1.00 44.35 H new ATOM 0 HE2 HIS A 36 0.196 13.654 -4.492 1.00 20.50 H new ATOM 414 N LEU A 37 7.347 13.650 -5.318 1.00 21.34 N ATOM 415 CA LEU A 37 8.472 14.183 -6.077 1.00 62.13 C ATOM 416 C LEU A 37 9.463 13.078 -6.431 1.00 1.43 C ATOM 417 O LEU A 37 10.618 13.106 -6.006 1.00 1.21 O ATOM 418 CB LEU A 37 9.178 15.280 -5.277 1.00 61.13 C ATOM 419 CG LEU A 37 8.560 16.676 -5.363 1.00 22.33 C ATOM 420 CD1 LEU A 37 9.153 17.588 -4.300 1.00 32.14 C ATOM 421 CD2 LEU A 37 8.765 17.266 -6.750 1.00 40.50 C ATOM 0 H LEU A 37 7.399 13.817 -4.313 1.00 21.34 H new ATOM 0 HA LEU A 37 8.085 14.609 -7.003 1.00 62.13 H new ATOM 0 HB2 LEU A 37 9.203 14.979 -4.230 1.00 61.13 H new ATOM 0 HB3 LEU A 37 10.212 15.341 -5.616 1.00 61.13 H new ATOM 0 HG LEU A 37 7.489 16.590 -5.182 1.00 22.33 H new ATOM 0 HD11 LEU A 37 8.702 18.577 -4.376 1.00 32.14 H new ATOM 0 HD12 LEU A 37 8.953 17.173 -3.312 1.00 32.14 H new ATOM 0 HD13 LEU A 37 10.230 17.668 -4.449 1.00 32.14 H new ATOM 0 HD21 LEU A 37 8.319 18.260 -6.792 1.00 40.50 H new ATOM 0 HD22 LEU A 37 9.832 17.338 -6.961 1.00 40.50 H new ATOM 0 HD23 LEU A 37 8.291 16.624 -7.492 1.00 40.50 H new ATOM 433 N LYS A 38 9.003 12.107 -7.212 1.00 43.10 N ATOM 434 CA LYS A 38 9.850 10.994 -7.627 1.00 34.30 C ATOM 435 C LYS A 38 11.128 11.499 -8.287 1.00 23.00 C ATOM 436 O LYS A 38 11.155 12.590 -8.854 1.00 20.33 O ATOM 437 CB LYS A 38 9.090 10.081 -8.593 1.00 11.55 C ATOM 438 CG LYS A 38 8.624 10.787 -9.855 1.00 51.42 C ATOM 439 CD LYS A 38 9.544 10.496 -11.028 1.00 13.31 C ATOM 440 CE LYS A 38 9.458 9.040 -11.457 1.00 63.00 C ATOM 441 NZ LYS A 38 8.671 8.876 -12.710 1.00 41.03 N ATOM 0 H LYS A 38 8.049 12.068 -7.571 1.00 43.10 H new ATOM 0 HA LYS A 38 10.122 10.426 -6.738 1.00 34.30 H new ATOM 0 HB2 LYS A 38 9.731 9.244 -8.870 1.00 11.55 H new ATOM 0 HB3 LYS A 38 8.224 9.663 -8.080 1.00 11.55 H new ATOM 0 HG2 LYS A 38 7.611 10.468 -10.098 1.00 51.42 H new ATOM 0 HG3 LYS A 38 8.586 11.862 -9.679 1.00 51.42 H new ATOM 0 HD2 LYS A 38 9.280 11.140 -11.867 1.00 13.31 H new ATOM 0 HD3 LYS A 38 10.571 10.735 -10.754 1.00 13.31 H new ATOM 0 HE2 LYS A 38 10.463 8.645 -11.605 1.00 63.00 H new ATOM 0 HE3 LYS A 38 8.999 8.453 -10.661 1.00 63.00 H new ATOM 0 HZ1 LYS A 38 8.636 7.869 -12.969 1.00 41.03 H new ATOM 0 HZ2 LYS A 38 7.704 9.229 -12.561 1.00 41.03 H new ATOM 0 HZ3 LYS A 38 9.122 9.415 -13.476 1.00 41.03 H new ATOM 455 N GLU A 39 12.185 10.696 -8.210 1.00 5.21 N ATOM 456 CA GLU A 39 13.467 11.062 -8.801 1.00 2.43 C ATOM 457 C GLU A 39 13.296 11.465 -10.263 1.00 62.20 C ATOM 458 O GLU A 39 13.013 10.628 -11.118 1.00 52.24 O ATOM 459 CB GLU A 39 14.455 9.900 -8.692 1.00 72.23 C ATOM 460 CG GLU A 39 15.911 10.334 -8.714 1.00 75.04 C ATOM 461 CD GLU A 39 16.673 9.883 -7.484 1.00 2.21 C ATOM 462 OE1 GLU A 39 17.128 8.721 -7.459 1.00 64.15 O ATOM 463 OE2 GLU A 39 16.814 10.694 -6.544 1.00 53.24 O ATOM 0 H GLU A 39 12.179 9.788 -7.744 1.00 5.21 H new ATOM 0 HA GLU A 39 13.862 11.916 -8.250 1.00 2.43 H new ATOM 0 HB2 GLU A 39 14.261 9.355 -7.768 1.00 72.23 H new ATOM 0 HB3 GLU A 39 14.279 9.206 -9.514 1.00 72.23 H new ATOM 0 HG2 GLU A 39 16.393 9.930 -9.604 1.00 75.04 H new ATOM 0 HG3 GLU A 39 15.961 11.420 -8.790 1.00 75.04 H new ATOM 470 N ALA A 40 13.471 12.753 -10.539 1.00 41.24 N ATOM 471 CA ALA A 40 13.339 13.267 -11.897 1.00 33.51 C ATOM 472 C ALA A 40 14.629 13.076 -12.686 1.00 25.03 C ATOM 473 O ALA A 40 15.544 12.385 -12.238 1.00 24.02 O ATOM 474 CB ALA A 40 12.948 14.738 -11.869 1.00 71.22 C ATOM 0 H ALA A 40 13.704 13.459 -9.841 1.00 41.24 H new ATOM 0 HA ALA A 40 12.552 12.702 -12.397 1.00 33.51 H new ATOM 0 HB1 ALA A 40 12.853 15.109 -12.890 1.00 71.22 H new ATOM 0 HB2 ALA A 40 11.995 14.851 -11.352 1.00 71.22 H new ATOM 0 HB3 ALA A 40 13.715 15.309 -11.346 1.00 71.22 H new ATOM 480 N GLU A 41 14.697 13.692 -13.861 1.00 33.23 N ATOM 481 CA GLU A 41 15.877 13.588 -14.712 1.00 31.11 C ATOM 482 C GLU A 41 16.099 12.146 -15.159 1.00 33.34 C ATOM 483 O GLU A 41 16.888 11.415 -14.561 1.00 3.23 O ATOM 484 CB GLU A 41 17.113 14.100 -13.971 1.00 0.44 C ATOM 485 CG GLU A 41 17.541 15.495 -14.395 1.00 3.40 C ATOM 486 CD GLU A 41 18.589 15.477 -15.491 1.00 64.34 C ATOM 487 OE1 GLU A 41 19.751 15.129 -15.195 1.00 0.52 O ATOM 488 OE2 GLU A 41 18.246 15.808 -16.645 1.00 60.12 O ATOM 0 H GLU A 41 13.949 14.269 -14.246 1.00 33.23 H new ATOM 0 HA GLU A 41 15.712 14.203 -15.597 1.00 31.11 H new ATOM 0 HB2 GLU A 41 16.910 14.101 -12.900 1.00 0.44 H new ATOM 0 HB3 GLU A 41 17.939 13.409 -14.138 1.00 0.44 H new ATOM 0 HG2 GLU A 41 16.668 16.049 -14.741 1.00 3.40 H new ATOM 0 HG3 GLU A 41 17.935 16.029 -13.530 1.00 3.40 H new ATOM 495 N GLU A 42 15.397 11.745 -16.213 1.00 62.54 N ATOM 496 CA GLU A 42 15.516 10.389 -16.739 1.00 24.03 C ATOM 497 C GLU A 42 16.201 10.393 -18.102 1.00 40.14 C ATOM 498 O GLU A 42 15.989 11.294 -18.914 1.00 43.12 O ATOM 499 CB GLU A 42 14.136 9.738 -16.851 1.00 41.25 C ATOM 500 CG GLU A 42 13.386 9.669 -15.532 1.00 4.44 C ATOM 501 CD GLU A 42 12.230 10.647 -15.466 1.00 55.11 C ATOM 502 OE1 GLU A 42 12.484 11.856 -15.283 1.00 42.35 O ATOM 503 OE2 GLU A 42 11.070 10.203 -15.598 1.00 25.45 O ATOM 0 H GLU A 42 14.740 12.338 -16.720 1.00 62.54 H new ATOM 0 HA GLU A 42 16.127 9.810 -16.046 1.00 24.03 H new ATOM 0 HB2 GLU A 42 13.538 10.297 -17.571 1.00 41.25 H new ATOM 0 HB3 GLU A 42 14.251 8.729 -17.247 1.00 41.25 H new ATOM 0 HG2 GLU A 42 13.009 8.657 -15.385 1.00 4.44 H new ATOM 0 HG3 GLU A 42 14.077 9.874 -14.714 1.00 4.44 H new ATOM 510 N LYS A 43 17.025 9.380 -18.347 1.00 64.55 N ATOM 511 CA LYS A 43 17.742 9.264 -19.612 1.00 21.23 C ATOM 512 C LYS A 43 18.493 10.552 -19.931 1.00 53.21 C ATOM 513 O LYS A 43 19.457 10.875 -19.239 1.00 72.31 O ATOM 514 CB LYS A 43 16.768 8.934 -20.745 1.00 71.23 C ATOM 515 CG LYS A 43 17.445 8.377 -21.985 1.00 64.22 C ATOM 516 CD LYS A 43 16.430 7.837 -22.979 1.00 43.15 C ATOM 517 CE LYS A 43 17.038 7.678 -24.365 1.00 32.31 C ATOM 518 NZ LYS A 43 16.397 6.572 -25.128 1.00 71.30 N ATOM 0 H LYS A 43 17.213 8.627 -17.686 1.00 64.55 H new ATOM 0 HA LYS A 43 18.467 8.456 -19.518 1.00 21.23 H new ATOM 0 HB2 LYS A 43 16.036 8.211 -20.385 1.00 71.23 H new ATOM 0 HB3 LYS A 43 16.219 9.836 -21.015 1.00 71.23 H new ATOM 0 HG2 LYS A 43 18.039 9.159 -22.458 1.00 64.22 H new ATOM 0 HG3 LYS A 43 18.134 7.582 -21.699 1.00 64.22 H new ATOM 0 HD2 LYS A 43 16.056 6.874 -22.632 1.00 43.15 H new ATOM 0 HD3 LYS A 43 15.575 8.511 -23.031 1.00 43.15 H new ATOM 0 HE2 LYS A 43 16.930 8.611 -24.918 1.00 32.31 H new ATOM 0 HE3 LYS A 43 18.107 7.484 -24.273 1.00 32.31 H new ATOM 0 HZ1 LYS A 43 16.839 6.496 -26.066 1.00 71.30 H new ATOM 0 HZ2 LYS A 43 16.522 5.677 -24.613 1.00 71.30 H new ATOM 0 HZ3 LYS A 43 15.382 6.769 -25.238 1.00 71.30 H new TER 532 LYS A 43