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= -0.0382 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= -0.37 USER MOD Single : A 23 THR OG1 : rot -80: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 -171:sc= -0.456 USER MOD Single : A 34 THR OG1 : rot -45:sc= 0.953 USER MOD Single : A 35 SER OG : rot 180:sc= -0.284 USER MOD Single : A 36 HIS : no HD1:sc= -0.186 X(o=-0.19,f=-0.18) 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 -11.354 -8.964 16.786 1.00 33.23 N ATOM 2 CA GLY A 5 -10.284 -9.003 15.807 1.00 31.04 C ATOM 3 C GLY A 5 -9.091 -8.165 16.218 1.00 13.41 C ATOM 4 O GLY A 5 -9.233 -7.190 16.956 1.00 14.22 O ATOM 0 HA2 GLY A 5 -9.966 -10.035 15.662 1.00 31.04 H new ATOM 0 HA3 GLY A 5 -10.660 -8.648 14.848 1.00 31.04 H new ATOM 8 N ALA A 6 -7.910 -8.546 15.743 1.00 0.53 N ATOM 9 CA ALA A 6 -6.686 -7.823 16.066 1.00 2.43 C ATOM 10 C ALA A 6 -6.365 -6.784 14.997 1.00 11.31 C ATOM 11 O ALA A 6 -6.943 -6.797 13.911 1.00 54.10 O ATOM 12 CB ALA A 6 -5.526 -8.792 16.228 1.00 74.55 C ATOM 0 H ALA A 6 -7.775 -9.352 15.133 1.00 0.53 H new ATOM 0 HA ALA A 6 -6.841 -7.300 17.010 1.00 2.43 H new ATOM 0 HB1 ALA A 6 -4.619 -8.237 16.469 1.00 74.55 H new ATOM 0 HB2 ALA A 6 -5.747 -9.493 17.033 1.00 74.55 H new ATOM 0 HB3 ALA A 6 -5.379 -9.342 15.298 1.00 74.55 H new ATOM 18 N MET A 7 -5.438 -5.884 15.312 1.00 24.34 N ATOM 19 CA MET A 7 -5.040 -4.838 14.377 1.00 63.21 C ATOM 20 C MET A 7 -3.937 -3.968 14.972 1.00 74.22 C ATOM 21 O MET A 7 -3.969 -3.631 16.155 1.00 55.42 O ATOM 22 CB MET A 7 -6.245 -3.970 14.006 1.00 54.34 C ATOM 23 CG MET A 7 -7.094 -3.568 15.199 1.00 22.51 C ATOM 24 SD MET A 7 -8.145 -2.143 14.856 1.00 31.21 S ATOM 25 CE MET A 7 -9.574 -2.943 14.131 1.00 32.13 C ATOM 0 H MET A 7 -4.949 -5.858 16.207 1.00 24.34 H new ATOM 0 HA MET A 7 -4.655 -5.317 13.477 1.00 63.21 H new ATOM 0 HB2 MET A 7 -5.893 -3.070 13.502 1.00 54.34 H new ATOM 0 HB3 MET A 7 -6.867 -4.512 13.294 1.00 54.34 H new ATOM 0 HG2 MET A 7 -7.718 -4.411 15.497 1.00 22.51 H new ATOM 0 HG3 MET A 7 -6.443 -3.340 16.043 1.00 22.51 H new ATOM 0 HE1 MET A 7 -10.316 -2.190 13.865 1.00 32.13 H new ATOM 0 HE2 MET A 7 -9.272 -3.487 13.236 1.00 32.13 H new ATOM 0 HE3 MET A 7 -10.005 -3.639 14.850 1.00 32.13 H new ATOM 35 N GLY A 8 -2.960 -3.610 14.144 1.00 32.24 N ATOM 36 CA GLY A 8 -1.860 -2.783 14.606 1.00 21.45 C ATOM 37 C GLY A 8 -0.558 -3.103 13.899 1.00 44.01 C ATOM 38 O GLY A 8 -0.097 -4.243 13.921 1.00 51.43 O ATOM 0 H GLY A 8 -2.911 -3.878 13.161 1.00 32.24 H new ATOM 0 HA2 GLY A 8 -2.107 -1.733 14.448 1.00 21.45 H new ATOM 0 HA3 GLY A 8 -1.731 -2.922 15.679 1.00 21.45 H new ATOM 42 N SER A 9 0.035 -2.093 13.270 1.00 21.03 N ATOM 43 CA SER A 9 1.289 -2.273 12.548 1.00 61.33 C ATOM 44 C SER A 9 1.764 -0.954 11.947 1.00 3.21 C ATOM 45 O SER A 9 0.972 -0.037 11.730 1.00 14.24 O ATOM 46 CB SER A 9 1.121 -3.319 11.444 1.00 22.42 C ATOM 47 OG SER A 9 -0.198 -3.308 10.927 1.00 25.42 O ATOM 0 H SER A 9 -0.333 -1.142 13.246 1.00 21.03 H new ATOM 0 HA SER A 9 2.041 -2.621 13.256 1.00 61.33 H new ATOM 0 HB2 SER A 9 1.831 -3.122 10.641 1.00 22.42 H new ATOM 0 HB3 SER A 9 1.352 -4.309 11.838 1.00 22.42 H new ATOM 0 HG SER A 9 -0.279 -3.984 10.222 1.00 25.42 H new ATOM 53 N VAL A 10 3.062 -0.866 11.680 1.00 55.43 N ATOM 54 CA VAL A 10 3.646 0.340 11.103 1.00 61.33 C ATOM 55 C VAL A 10 4.683 -0.006 10.040 1.00 2.22 C ATOM 56 O VAL A 10 5.355 -1.034 10.125 1.00 33.14 O ATOM 57 CB VAL A 10 4.306 1.216 12.184 1.00 20.15 C ATOM 58 CG1 VAL A 10 3.258 1.766 13.139 1.00 21.42 C ATOM 59 CG2 VAL A 10 5.364 0.425 12.938 1.00 12.55 C ATOM 0 H VAL A 10 3.731 -1.616 11.854 1.00 55.43 H new ATOM 0 HA VAL A 10 2.831 0.898 10.642 1.00 61.33 H new ATOM 0 HB VAL A 10 4.795 2.059 11.695 1.00 20.15 H new ATOM 0 HG11 VAL A 10 3.743 2.382 13.896 1.00 21.42 H new ATOM 0 HG12 VAL A 10 2.541 2.371 12.583 1.00 21.42 H new ATOM 0 HG13 VAL A 10 2.738 0.940 13.623 1.00 21.42 H new ATOM 0 HG21 VAL A 10 5.820 1.060 13.698 1.00 12.55 H new ATOM 0 HG22 VAL A 10 4.901 -0.438 13.416 1.00 12.55 H new ATOM 0 HG23 VAL A 10 6.130 0.086 12.241 1.00 12.55 H new ATOM 69 N ASP A 11 4.809 0.861 9.042 1.00 34.42 N ATOM 70 CA ASP A 11 5.766 0.649 7.962 1.00 34.23 C ATOM 71 C ASP A 11 6.521 1.935 7.645 1.00 42.25 C ATOM 72 O ASP A 11 6.364 2.944 8.333 1.00 11.24 O ATOM 73 CB ASP A 11 5.050 0.141 6.708 1.00 43.14 C ATOM 74 CG ASP A 11 4.392 -1.207 6.924 1.00 24.34 C ATOM 75 OD1 ASP A 11 5.051 -2.107 7.486 1.00 2.14 O ATOM 76 OD2 ASP A 11 3.216 -1.362 6.531 1.00 44.33 O ATOM 0 H ASP A 11 4.261 1.717 8.958 1.00 34.42 H new ATOM 0 HA ASP A 11 6.485 -0.102 8.290 1.00 34.23 H new ATOM 0 HB2 ASP A 11 4.295 0.866 6.405 1.00 43.14 H new ATOM 0 HB3 ASP A 11 5.766 0.066 5.890 1.00 43.14 H new ATOM 81 N SER A 12 7.343 1.892 6.602 1.00 33.33 N ATOM 82 CA SER A 12 8.127 3.053 6.196 1.00 65.44 C ATOM 83 C SER A 12 7.692 3.550 4.821 1.00 23.24 C ATOM 84 O SER A 12 7.136 4.639 4.690 1.00 42.30 O ATOM 85 CB SER A 12 9.617 2.708 6.178 1.00 71.55 C ATOM 86 OG SER A 12 10.038 2.200 7.433 1.00 13.55 O ATOM 0 H SER A 12 7.484 1.065 6.022 1.00 33.33 H new ATOM 0 HA SER A 12 7.954 3.848 6.921 1.00 65.44 H new ATOM 0 HB2 SER A 12 9.814 1.971 5.399 1.00 71.55 H new ATOM 0 HB3 SER A 12 10.196 3.597 5.929 1.00 71.55 H new ATOM 0 HG SER A 12 10.993 1.985 7.395 1.00 13.55 H new ATOM 92 N ALA A 13 7.949 2.741 3.798 1.00 1.41 N ATOM 93 CA ALA A 13 7.583 3.096 2.433 1.00 43.40 C ATOM 94 C ALA A 13 7.508 1.860 1.545 1.00 70.33 C ATOM 95 O ALA A 13 8.337 0.956 1.651 1.00 42.22 O ATOM 96 CB ALA A 13 8.578 4.097 1.863 1.00 12.21 C ATOM 0 H ALA A 13 8.409 1.835 3.889 1.00 1.41 H new ATOM 0 HA ALA A 13 6.595 3.555 2.457 1.00 43.40 H new ATOM 0 HB1 ALA A 13 8.292 4.353 0.843 1.00 12.21 H new ATOM 0 HB2 ALA A 13 8.580 4.998 2.477 1.00 12.21 H new ATOM 0 HB3 ALA A 13 9.575 3.658 1.861 1.00 12.21 H new ATOM 102 N ASP A 14 6.508 1.825 0.670 1.00 63.10 N ATOM 103 CA ASP A 14 6.325 0.697 -0.236 1.00 4.22 C ATOM 104 C ASP A 14 5.882 1.176 -1.615 1.00 10.52 C ATOM 105 O ASP A 14 6.408 0.733 -2.636 1.00 50.11 O ATOM 106 CB ASP A 14 5.295 -0.280 0.333 1.00 31.14 C ATOM 107 CG ASP A 14 5.899 -1.232 1.346 1.00 13.04 C ATOM 108 OD1 ASP A 14 7.099 -1.549 1.220 1.00 14.31 O ATOM 109 OD2 ASP A 14 5.170 -1.662 2.265 1.00 33.12 O ATOM 0 H ASP A 14 5.813 2.564 0.569 1.00 63.10 H new ATOM 0 HA ASP A 14 7.282 0.185 -0.338 1.00 4.22 H new ATOM 0 HB2 ASP A 14 4.487 0.281 0.803 1.00 31.14 H new ATOM 0 HB3 ASP A 14 4.853 -0.853 -0.482 1.00 31.14 H new ATOM 114 N ALA A 15 4.911 2.083 -1.637 1.00 32.52 N ATOM 115 CA ALA A 15 4.398 2.622 -2.891 1.00 3.22 C ATOM 116 C ALA A 15 4.310 4.143 -2.839 1.00 22.14 C ATOM 117 O ALA A 15 4.620 4.827 -3.813 1.00 14.13 O ATOM 118 CB ALA A 15 3.035 2.024 -3.205 1.00 72.33 C ATOM 0 H ALA A 15 4.464 2.460 -0.801 1.00 32.52 H new ATOM 0 HA ALA A 15 5.093 2.351 -3.685 1.00 3.22 H new ATOM 0 HB1 ALA A 15 2.665 2.436 -4.144 1.00 72.33 H new ATOM 0 HB2 ALA A 15 3.124 0.941 -3.294 1.00 72.33 H new ATOM 0 HB3 ALA A 15 2.338 2.266 -2.403 1.00 72.33 H new ATOM 124 N GLY A 16 3.882 4.668 -1.694 1.00 13.51 N ATOM 125 CA GLY A 16 3.761 6.105 -1.537 1.00 4.24 C ATOM 126 C GLY A 16 2.955 6.745 -2.651 1.00 41.24 C ATOM 127 O GLY A 16 3.518 7.266 -3.612 1.00 4.44 O ATOM 0 H GLY A 16 3.617 4.123 -0.873 1.00 13.51 H new ATOM 0 HA2 GLY A 16 3.289 6.324 -0.579 1.00 4.24 H new ATOM 0 HA3 GLY A 16 4.756 6.550 -1.511 1.00 4.24 H new ATOM 131 N GLY A 17 1.632 6.703 -2.522 1.00 61.15 N ATOM 132 CA GLY A 17 0.770 7.283 -3.533 1.00 31.05 C ATOM 133 C GLY A 17 0.145 6.236 -4.434 1.00 51.25 C ATOM 134 O GLY A 17 0.559 5.077 -4.430 1.00 23.23 O ATOM 0 H GLY A 17 1.143 6.277 -1.735 1.00 61.15 H new ATOM 0 HA2 GLY A 17 -0.019 7.857 -3.047 1.00 31.05 H new ATOM 0 HA3 GLY A 17 1.346 7.982 -4.139 1.00 31.05 H new ATOM 138 N GLY A 18 -0.856 6.644 -5.208 1.00 13.13 N ATOM 139 CA GLY A 18 -1.523 5.720 -6.106 1.00 2.11 C ATOM 140 C GLY A 18 -2.032 6.398 -7.362 1.00 30.42 C ATOM 141 O GLY A 18 -1.820 7.593 -7.561 1.00 51.52 O ATOM 0 H GLY A 18 -1.217 7.598 -5.229 1.00 13.13 H new ATOM 0 HA2 GLY A 18 -0.832 4.923 -6.381 1.00 2.11 H new ATOM 0 HA3 GLY A 18 -2.358 5.252 -5.586 1.00 2.11 H new ATOM 145 N SER A 19 -2.707 5.632 -8.215 1.00 41.44 N ATOM 146 CA SER A 19 -3.243 6.165 -9.461 1.00 74.43 C ATOM 147 C SER A 19 -4.435 5.340 -9.936 1.00 63.22 C ATOM 148 O SER A 19 -5.373 5.869 -10.531 1.00 44.00 O ATOM 149 CB SER A 19 -2.159 6.182 -10.542 1.00 44.44 C ATOM 150 OG SER A 19 -0.909 6.579 -10.003 1.00 3.23 O ATOM 0 H SER A 19 -2.895 4.641 -8.065 1.00 41.44 H new ATOM 0 HA SER A 19 -3.579 7.185 -9.276 1.00 74.43 H new ATOM 0 HB2 SER A 19 -2.069 5.191 -10.987 1.00 44.44 H new ATOM 0 HB3 SER A 19 -2.448 6.865 -11.341 1.00 44.44 H new ATOM 0 HG SER A 19 -0.233 6.581 -10.712 1.00 3.23 H new ATOM 156 N GLY A 20 -4.391 4.037 -9.668 1.00 3.23 N ATOM 157 CA GLY A 20 -5.473 3.160 -10.074 1.00 3.02 C ATOM 158 C GLY A 20 -5.650 1.985 -9.133 1.00 64.52 C ATOM 159 O GLY A 20 -6.489 2.024 -8.232 1.00 34.45 O ATOM 0 H GLY A 20 -3.626 3.575 -9.177 1.00 3.23 H new ATOM 0 HA2 GLY A 20 -6.401 3.730 -10.118 1.00 3.02 H new ATOM 0 HA3 GLY A 20 -5.278 2.790 -11.080 1.00 3.02 H new ATOM 163 N TRP A 21 -4.861 0.938 -9.341 1.00 30.11 N ATOM 164 CA TRP A 21 -4.937 -0.254 -8.505 1.00 44.03 C ATOM 165 C TRP A 21 -4.596 0.075 -7.055 1.00 20.31 C ATOM 166 O TRP A 21 -5.031 -0.616 -6.132 1.00 34.11 O ATOM 167 CB TRP A 21 -3.989 -1.333 -9.031 1.00 51.23 C ATOM 168 CG TRP A 21 -2.777 -0.776 -9.714 1.00 33.30 C ATOM 169 CD1 TRP A 21 -1.999 0.262 -9.287 1.00 63.40 C ATOM 170 CD2 TRP A 21 -2.205 -1.228 -10.947 1.00 23.04 C ATOM 171 NE1 TRP A 21 -0.978 0.483 -10.180 1.00 31.45 N ATOM 172 CE2 TRP A 21 -1.082 -0.417 -11.207 1.00 65.42 C ATOM 173 CE3 TRP A 21 -2.532 -2.238 -11.856 1.00 50.53 C ATOM 174 CZ2 TRP A 21 -0.287 -0.587 -12.337 1.00 32.52 C ATOM 175 CZ3 TRP A 21 -1.742 -2.405 -12.978 1.00 13.40 C ATOM 176 CH2 TRP A 21 -0.630 -1.584 -13.210 1.00 31.23 C ATOM 0 H TRP A 21 -4.161 0.890 -10.081 1.00 30.11 H new ATOM 0 HA TRP A 21 -5.960 -0.629 -8.543 1.00 44.03 H new ATOM 0 HB2 TRP A 21 -3.672 -1.964 -8.201 1.00 51.23 H new ATOM 0 HB3 TRP A 21 -4.529 -1.972 -9.729 1.00 51.23 H new ATOM 0 HD1 TRP A 21 -2.162 0.826 -8.381 1.00 63.40 H new ATOM 0 HE1 TRP A 21 -0.259 1.201 -10.092 1.00 31.45 H new ATOM 0 HE3 TRP A 21 -3.386 -2.876 -11.685 1.00 50.53 H new ATOM 0 HZ2 TRP A 21 0.570 0.045 -12.518 1.00 32.52 H new ATOM 0 HZ3 TRP A 21 -1.986 -3.181 -13.688 1.00 13.40 H new ATOM 0 HH2 TRP A 21 -0.032 -1.741 -14.095 1.00 31.23 H new ATOM 187 N LEU A 22 -3.819 1.134 -6.861 1.00 55.53 N ATOM 188 CA LEU A 22 -3.420 1.556 -5.522 1.00 60.21 C ATOM 189 C LEU A 22 -4.617 2.090 -4.741 1.00 43.14 C ATOM 190 O LEU A 22 -4.474 2.572 -3.617 1.00 70.02 O ATOM 191 CB LEU A 22 -2.332 2.628 -5.606 1.00 1.22 C ATOM 192 CG LEU A 22 -0.964 2.158 -6.102 1.00 21.03 C ATOM 193 CD1 LEU A 22 -0.854 0.645 -6.009 1.00 74.40 C ATOM 194 CD2 LEU A 22 -0.726 2.626 -7.531 1.00 2.01 C ATOM 0 H LEU A 22 -3.452 1.717 -7.613 1.00 55.53 H new ATOM 0 HA LEU A 22 -3.024 0.687 -4.997 1.00 60.21 H new ATOM 0 HB2 LEU A 22 -2.682 3.422 -6.266 1.00 1.22 H new ATOM 0 HB3 LEU A 22 -2.206 3.068 -4.617 1.00 1.22 H new ATOM 0 HG LEU A 22 -0.196 2.597 -5.464 1.00 21.03 H new ATOM 0 HD11 LEU A 22 0.126 0.329 -6.366 1.00 74.40 H new ATOM 0 HD12 LEU A 22 -0.980 0.334 -4.972 1.00 74.40 H new ATOM 0 HD13 LEU A 22 -1.629 0.185 -6.622 1.00 74.40 H new ATOM 0 HD21 LEU A 22 0.252 2.283 -7.868 1.00 2.01 H new ATOM 0 HD22 LEU A 22 -1.498 2.216 -8.182 1.00 2.01 H new ATOM 0 HD23 LEU A 22 -0.761 3.715 -7.568 1.00 2.01 H new ATOM 206 N THR A 23 -5.799 1.998 -5.343 1.00 22.10 N ATOM 207 CA THR A 23 -7.020 2.470 -4.703 1.00 72.41 C ATOM 208 C THR A 23 -7.499 1.489 -3.639 1.00 72.42 C ATOM 209 O THR A 23 -8.642 1.552 -3.191 1.00 23.25 O ATOM 210 CB THR A 23 -8.147 2.682 -5.732 1.00 12.32 C ATOM 211 OG1 THR A 23 -8.334 1.492 -6.506 1.00 23.23 O ATOM 212 CG2 THR A 23 -7.824 3.847 -6.656 1.00 70.04 C ATOM 0 H THR A 23 -5.936 1.601 -6.273 1.00 22.10 H new ATOM 0 HA THR A 23 -6.781 3.424 -4.233 1.00 72.41 H new ATOM 0 HB THR A 23 -9.065 2.911 -5.190 1.00 12.32 H new ATOM 0 HG1 THR A 23 -7.651 1.447 -7.207 1.00 23.23 H new ATOM 0 HG21 THR A 23 -8.634 3.977 -7.374 1.00 70.04 H new ATOM 0 HG22 THR A 23 -7.710 4.757 -6.068 1.00 70.04 H new ATOM 0 HG23 THR A 23 -6.896 3.642 -7.190 1.00 70.04 H new ATOM 220 N GLY A 24 -6.614 0.581 -3.236 1.00 13.41 N ATOM 221 CA GLY A 24 -6.965 -0.400 -2.227 1.00 3.54 C ATOM 222 C GLY A 24 -6.849 -1.822 -2.736 1.00 62.42 C ATOM 223 O GLY A 24 -7.793 -2.606 -2.628 1.00 75.20 O ATOM 0 H GLY A 24 -5.661 0.508 -3.591 1.00 13.41 H new ATOM 0 HA2 GLY A 24 -6.316 -0.274 -1.360 1.00 3.54 H new ATOM 0 HA3 GLY A 24 -7.986 -0.220 -1.890 1.00 3.54 H new ATOM 227 N TRP A 25 -5.692 -2.157 -3.294 1.00 33.11 N ATOM 228 CA TRP A 25 -5.457 -3.496 -3.824 1.00 41.14 C ATOM 229 C TRP A 25 -4.173 -4.090 -3.255 1.00 23.13 C ATOM 230 O TRP A 25 -3.414 -4.749 -3.965 1.00 34.05 O ATOM 231 CB TRP A 25 -5.382 -3.456 -5.351 1.00 53.01 C ATOM 232 CG TRP A 25 -3.991 -3.256 -5.872 1.00 60.32 C ATOM 233 CD1 TRP A 25 -3.132 -2.245 -5.549 1.00 65.21 C ATOM 234 CD2 TRP A 25 -3.300 -4.087 -6.811 1.00 61.25 C ATOM 235 NE1 TRP A 25 -1.948 -2.398 -6.229 1.00 14.25 N ATOM 236 CE2 TRP A 25 -2.026 -3.520 -7.009 1.00 74.22 C ATOM 237 CE3 TRP A 25 -3.632 -5.256 -7.500 1.00 35.15 C ATOM 238 CZ2 TRP A 25 -1.087 -4.083 -7.870 1.00 42.21 C ATOM 239 CZ3 TRP A 25 -2.699 -5.813 -8.355 1.00 35.41 C ATOM 240 CH2 TRP A 25 -1.439 -5.227 -8.533 1.00 30.24 C ATOM 0 H TRP A 25 -4.901 -1.520 -3.392 1.00 33.11 H new ATOM 0 HA TRP A 25 -6.292 -4.130 -3.524 1.00 41.14 H new ATOM 0 HB2 TRP A 25 -5.782 -4.387 -5.752 1.00 53.01 H new ATOM 0 HB3 TRP A 25 -6.019 -2.651 -5.718 1.00 53.01 H new ATOM 0 HD1 TRP A 25 -3.351 -1.443 -4.860 1.00 65.21 H new ATOM 0 HE1 TRP A 25 -1.142 -1.776 -6.163 1.00 14.25 H new ATOM 0 HE3 TRP A 25 -4.600 -5.716 -7.367 1.00 35.15 H new ATOM 0 HZ2 TRP A 25 -0.115 -3.632 -8.009 1.00 42.21 H new ATOM 0 HZ3 TRP A 25 -2.946 -6.715 -8.895 1.00 35.41 H new ATOM 0 HH2 TRP A 25 -0.732 -5.687 -9.207 1.00 30.24 H new ATOM 251 N LEU A 26 -3.937 -3.854 -1.969 1.00 4.21 N ATOM 252 CA LEU A 26 -2.744 -4.366 -1.304 1.00 61.13 C ATOM 253 C LEU A 26 -3.049 -4.750 0.141 1.00 54.34 C ATOM 254 O LEU A 26 -4.043 -4.320 0.727 1.00 53.33 O ATOM 255 CB LEU A 26 -1.627 -3.321 -1.341 1.00 72.51 C ATOM 256 CG LEU A 26 -2.054 -1.873 -1.105 1.00 12.12 C ATOM 257 CD1 LEU A 26 -2.686 -1.292 -2.360 1.00 2.25 C ATOM 258 CD2 LEU A 26 -3.018 -1.785 0.069 1.00 71.33 C ATOM 0 H LEU A 26 -4.556 -3.312 -1.366 1.00 4.21 H new ATOM 0 HA LEU A 26 -2.416 -5.259 -1.837 1.00 61.13 H new ATOM 0 HB2 LEU A 26 -0.884 -3.586 -0.589 1.00 72.51 H new ATOM 0 HB3 LEU A 26 -1.134 -3.380 -2.311 1.00 72.51 H new ATOM 0 HG LEU A 26 -1.166 -1.288 -0.865 1.00 12.12 H new ATOM 0 HD11 LEU A 26 -2.984 -0.260 -2.173 1.00 2.25 H new ATOM 0 HD12 LEU A 26 -1.965 -1.319 -3.177 1.00 2.25 H new ATOM 0 HD13 LEU A 26 -3.563 -1.879 -2.631 1.00 2.25 H new ATOM 0 HD21 LEU A 26 -3.311 -0.746 0.222 1.00 71.33 H new ATOM 0 HD22 LEU A 26 -3.904 -2.385 -0.142 1.00 71.33 H new ATOM 0 HD23 LEU A 26 -2.531 -2.161 0.969 1.00 71.33 H new ATOM 270 N PRO A 27 -2.172 -5.576 0.731 1.00 31.25 N ATOM 271 CA PRO A 27 -2.325 -6.034 2.115 1.00 11.12 C ATOM 272 C PRO A 27 -2.097 -4.914 3.124 1.00 4.53 C ATOM 273 O PRO A 27 -2.073 -3.735 2.766 1.00 65.44 O ATOM 274 CB PRO A 27 -1.243 -7.108 2.255 1.00 43.11 C ATOM 275 CG PRO A 27 -0.215 -6.743 1.240 1.00 55.25 C ATOM 276 CD PRO A 27 -0.965 -6.127 0.093 1.00 31.15 C ATOM 0 HA PRO A 27 -3.333 -6.397 2.315 1.00 11.12 H new ATOM 0 HB2 PRO A 27 -0.821 -7.117 3.260 1.00 43.11 H new ATOM 0 HB3 PRO A 27 -1.647 -8.103 2.070 1.00 43.11 H new ATOM 0 HG2 PRO A 27 0.510 -6.042 1.654 1.00 55.25 H new ATOM 0 HG3 PRO A 27 0.342 -7.622 0.915 1.00 55.25 H new ATOM 0 HD2 PRO A 27 -0.380 -5.350 -0.398 1.00 31.15 H new ATOM 0 HD3 PRO A 27 -1.215 -6.867 -0.667 1.00 31.15 H new ATOM 284 N THR A 28 -1.930 -5.288 4.390 1.00 12.24 N ATOM 285 CA THR A 28 -1.705 -4.315 5.450 1.00 42.23 C ATOM 286 C THR A 28 -0.501 -3.432 5.140 1.00 43.00 C ATOM 287 O THR A 28 -0.323 -2.374 5.746 1.00 31.41 O ATOM 288 CB THR A 28 -1.482 -5.006 6.809 1.00 22.44 C ATOM 289 OG1 THR A 28 -0.281 -5.784 6.773 1.00 22.32 O ATOM 290 CG2 THR A 28 -2.661 -5.902 7.159 1.00 21.55 C ATOM 0 H THR A 28 -1.947 -6.258 4.705 1.00 12.24 H new ATOM 0 HA THR A 28 -2.601 -3.697 5.506 1.00 42.23 H new ATOM 0 HB THR A 28 -1.391 -4.234 7.573 1.00 22.44 H new ATOM 0 HG1 THR A 28 -0.146 -6.218 7.641 1.00 22.32 H new ATOM 0 HG21 THR A 28 -2.482 -6.380 8.122 1.00 21.55 H new ATOM 0 HG22 THR A 28 -3.570 -5.303 7.215 1.00 21.55 H new ATOM 0 HG23 THR A 28 -2.777 -6.667 6.391 1.00 21.55 H new ATOM 298 N TRP A 29 0.321 -3.871 4.195 1.00 50.03 N ATOM 299 CA TRP A 29 1.508 -3.119 3.805 1.00 22.23 C ATOM 300 C TRP A 29 1.125 -1.857 3.039 1.00 33.21 C ATOM 301 O TRP A 29 0.998 -1.878 1.813 1.00 42.54 O ATOM 302 CB TRP A 29 2.430 -3.989 2.950 1.00 12.31 C ATOM 303 CG TRP A 29 2.945 -5.197 3.672 1.00 63.30 C ATOM 304 CD1 TRP A 29 2.223 -6.053 4.455 1.00 31.04 C ATOM 305 CD2 TRP A 29 4.291 -5.683 3.678 1.00 63.14 C ATOM 306 NE1 TRP A 29 3.040 -7.041 4.949 1.00 54.51 N ATOM 307 CE2 TRP A 29 4.313 -6.837 4.486 1.00 71.03 C ATOM 308 CE3 TRP A 29 5.480 -5.257 3.080 1.00 21.42 C ATOM 309 CZ2 TRP A 29 5.478 -7.566 4.709 1.00 62.45 C ATOM 310 CZ3 TRP A 29 6.635 -5.983 3.302 1.00 5.34 C ATOM 311 CH2 TRP A 29 6.627 -7.127 4.111 1.00 14.13 C ATOM 0 H TRP A 29 0.188 -4.744 3.684 1.00 50.03 H new ATOM 0 HA TRP A 29 2.036 -2.825 4.712 1.00 22.23 H new ATOM 0 HB2 TRP A 29 1.891 -4.310 2.058 1.00 12.31 H new ATOM 0 HB3 TRP A 29 3.275 -3.388 2.613 1.00 12.31 H new ATOM 0 HD1 TRP A 29 1.165 -5.966 4.656 1.00 31.04 H new ATOM 0 HE1 TRP A 29 2.746 -7.802 5.561 1.00 54.51 H new ATOM 0 HE3 TRP A 29 5.496 -4.376 2.455 1.00 21.42 H new ATOM 0 HZ2 TRP A 29 5.475 -8.448 5.333 1.00 62.45 H new ATOM 0 HZ3 TRP A 29 7.559 -5.663 2.844 1.00 5.34 H new ATOM 0 HH2 TRP A 29 7.546 -7.673 4.265 1.00 14.13 H new ATOM 322 N CYS A 30 0.942 -0.761 3.766 1.00 52.25 N ATOM 323 CA CYS A 30 0.573 0.510 3.155 1.00 12.43 C ATOM 324 C CYS A 30 1.099 1.682 3.976 1.00 44.42 C ATOM 325 O CYS A 30 0.358 2.348 4.700 1.00 64.44 O ATOM 326 CB CYS A 30 -0.947 0.611 3.015 1.00 35.03 C ATOM 327 SG CYS A 30 -1.498 1.853 1.823 1.00 12.41 S ATOM 0 H CYS A 30 1.043 -0.727 4.780 1.00 52.25 H new ATOM 0 HA CYS A 30 1.025 0.552 2.164 1.00 12.43 H new ATOM 0 HB2 CYS A 30 -1.339 -0.362 2.717 1.00 35.03 H new ATOM 0 HB3 CYS A 30 -1.376 0.843 3.990 1.00 35.03 H new ATOM 0 HG CYS A 30 -2.797 1.861 1.774 1.00 12.41 H new ATOM 333 N PRO A 31 2.410 1.943 3.865 1.00 42.12 N ATOM 334 CA PRO A 31 3.065 3.035 4.591 1.00 62.15 C ATOM 335 C PRO A 31 2.649 4.407 4.074 1.00 10.11 C ATOM 336 O PRO A 31 1.737 4.524 3.255 1.00 72.23 O ATOM 337 CB PRO A 31 4.553 2.792 4.329 1.00 52.44 C ATOM 338 CG PRO A 31 4.595 2.041 3.043 1.00 64.11 C ATOM 339 CD PRO A 31 3.354 1.191 3.021 1.00 61.12 C ATOM 0 HA PRO A 31 2.800 3.039 5.648 1.00 62.15 H new ATOM 0 HB2 PRO A 31 5.101 3.732 4.256 1.00 52.44 H new ATOM 0 HB3 PRO A 31 5.009 2.219 5.137 1.00 52.44 H new ATOM 0 HG2 PRO A 31 4.616 2.723 2.193 1.00 64.11 H new ATOM 0 HG3 PRO A 31 5.492 1.425 2.980 1.00 64.11 H new ATOM 0 HD2 PRO A 31 2.973 1.063 2.008 1.00 61.12 H new ATOM 0 HD3 PRO A 31 3.543 0.194 3.419 1.00 61.12 H new ATOM 347 N THR A 32 3.324 5.446 4.556 1.00 14.11 N ATOM 348 CA THR A 32 3.025 6.811 4.142 1.00 63.40 C ATOM 349 C THR A 32 4.185 7.417 3.362 1.00 52.22 C ATOM 350 O THR A 32 4.271 8.634 3.204 1.00 41.22 O ATOM 351 CB THR A 32 2.711 7.709 5.354 1.00 31.40 C ATOM 352 OG1 THR A 32 3.777 7.637 6.307 1.00 62.32 O ATOM 353 CG2 THR A 32 1.405 7.291 6.013 1.00 51.05 C ATOM 0 H THR A 32 4.082 5.368 5.234 1.00 14.11 H new ATOM 0 HA THR A 32 2.147 6.760 3.499 1.00 63.40 H new ATOM 0 HB THR A 32 2.609 8.735 5.001 1.00 31.40 H new ATOM 0 HG1 THR A 32 3.570 8.212 7.073 1.00 62.32 H new ATOM 0 HG21 THR A 32 1.204 7.939 6.866 1.00 51.05 H new ATOM 0 HG22 THR A 32 0.591 7.376 5.293 1.00 51.05 H new ATOM 0 HG23 THR A 32 1.483 6.258 6.353 1.00 51.05 H new ATOM 361 N SER A 33 5.077 6.560 2.876 1.00 71.44 N ATOM 362 CA SER A 33 6.235 7.011 2.115 1.00 54.53 C ATOM 363 C SER A 33 7.091 7.966 2.941 1.00 24.23 C ATOM 364 O SER A 33 6.739 8.317 4.069 1.00 34.42 O ATOM 365 CB SER A 33 5.787 7.698 0.823 1.00 75.14 C ATOM 366 OG SER A 33 6.598 7.304 -0.271 1.00 25.04 O ATOM 0 H SER A 33 5.019 5.549 2.996 1.00 71.44 H new ATOM 0 HA SER A 33 6.836 6.137 1.864 1.00 54.53 H new ATOM 0 HB2 SER A 33 4.746 7.449 0.617 1.00 75.14 H new ATOM 0 HB3 SER A 33 5.837 8.780 0.946 1.00 75.14 H new ATOM 0 HG SER A 33 6.387 7.858 -1.051 1.00 25.04 H new ATOM 372 N THR A 34 8.217 8.386 2.373 1.00 23.33 N ATOM 373 CA THR A 34 9.124 9.300 3.056 1.00 1.22 C ATOM 374 C THR A 34 9.414 10.529 2.201 1.00 64.43 C ATOM 375 O THR A 34 10.438 11.188 2.373 1.00 4.31 O ATOM 376 CB THR A 34 10.454 8.611 3.412 1.00 73.25 C ATOM 377 OG1 THR A 34 11.258 9.482 4.213 1.00 53.54 O ATOM 378 CG2 THR A 34 11.215 8.222 2.153 1.00 40.41 C ATOM 0 H THR A 34 8.523 8.107 1.441 1.00 23.33 H new ATOM 0 HA THR A 34 8.627 9.609 3.975 1.00 1.22 H new ATOM 0 HB THR A 34 10.230 7.706 3.976 1.00 73.25 H new ATOM 0 HG1 THR A 34 11.242 10.385 3.832 1.00 53.54 H new ATOM 0 HG21 THR A 34 12.151 7.737 2.429 1.00 40.41 H new ATOM 0 HG22 THR A 34 10.611 7.535 1.561 1.00 40.41 H new ATOM 0 HG23 THR A 34 11.429 9.115 1.566 1.00 40.41 H new ATOM 386 N SER A 35 8.504 10.830 1.279 1.00 51.44 N ATOM 387 CA SER A 35 8.665 11.978 0.395 1.00 41.42 C ATOM 388 C SER A 35 9.930 11.843 -0.447 1.00 4.52 C ATOM 389 O SER A 35 10.743 10.945 -0.226 1.00 34.13 O ATOM 390 CB SER A 35 8.717 13.273 1.210 1.00 23.44 C ATOM 391 OG SER A 35 8.154 13.088 2.496 1.00 45.03 O ATOM 0 H SER A 35 7.649 10.295 1.125 1.00 51.44 H new ATOM 0 HA SER A 35 7.806 12.012 -0.275 1.00 41.42 H new ATOM 0 HB2 SER A 35 9.751 13.605 1.306 1.00 23.44 H new ATOM 0 HB3 SER A 35 8.178 14.060 0.683 1.00 23.44 H new ATOM 0 HG SER A 35 8.201 13.929 2.998 1.00 45.03 H new ATOM 397 N HIS A 36 10.090 12.743 -1.413 1.00 62.35 N ATOM 398 CA HIS A 36 11.256 12.725 -2.287 1.00 13.14 C ATOM 399 C HIS A 36 11.228 13.906 -3.254 1.00 65.21 C ATOM 400 O HIS A 36 11.973 14.873 -3.090 1.00 12.22 O ATOM 401 CB HIS A 36 11.314 11.413 -3.070 1.00 23.34 C ATOM 402 CG HIS A 36 12.396 11.379 -4.104 1.00 73.10 C ATOM 403 ND1 HIS A 36 13.653 11.909 -3.896 1.00 24.22 N ATOM 404 CD2 HIS A 36 12.407 10.871 -5.359 1.00 1.00 C ATOM 405 CE1 HIS A 36 14.387 11.731 -4.979 1.00 52.53 C ATOM 406 NE2 HIS A 36 13.656 11.103 -5.880 1.00 34.52 N ATOM 0 H HIS A 36 9.427 13.493 -1.609 1.00 62.35 H new ATOM 0 HA HIS A 36 12.147 12.807 -1.664 1.00 13.14 H new ATOM 0 HB2 HIS A 36 11.464 10.589 -2.372 1.00 23.34 H new ATOM 0 HB3 HIS A 36 10.353 11.247 -3.557 1.00 23.34 H new ATOM 0 HD2 HIS A 36 11.587 10.376 -5.857 1.00 1.00 H new ATOM 0 HE1 HIS A 36 15.412 12.046 -5.106 1.00 52.53 H new ATOM 0 HE2 HIS A 36 13.968 10.833 -6.813 1.00 34.52 H new ATOM 414 N LEU A 37 10.365 13.821 -4.260 1.00 4.34 N ATOM 415 CA LEU A 37 10.240 14.883 -5.253 1.00 63.04 C ATOM 416 C LEU A 37 9.462 16.067 -4.689 1.00 64.33 C ATOM 417 O LEU A 37 8.341 16.348 -5.114 1.00 72.34 O ATOM 418 CB LEU A 37 9.545 14.353 -6.509 1.00 54.52 C ATOM 419 CG LEU A 37 10.452 13.693 -7.549 1.00 41.21 C ATOM 420 CD1 LEU A 37 10.088 12.227 -7.719 1.00 74.15 C ATOM 421 CD2 LEU A 37 10.358 14.426 -8.880 1.00 62.24 C ATOM 0 H LEU A 37 9.741 13.028 -4.410 1.00 4.34 H new ATOM 0 HA LEU A 37 11.242 15.222 -5.515 1.00 63.04 H new ATOM 0 HB2 LEU A 37 8.789 13.630 -6.204 1.00 54.52 H new ATOM 0 HB3 LEU A 37 9.020 15.180 -6.986 1.00 54.52 H new ATOM 0 HG LEU A 37 11.482 13.752 -7.196 1.00 41.21 H new ATOM 0 HD11 LEU A 37 10.743 11.773 -8.463 1.00 74.15 H new ATOM 0 HD12 LEU A 37 10.207 11.710 -6.767 1.00 74.15 H new ATOM 0 HD13 LEU A 37 9.053 12.145 -8.050 1.00 74.15 H new ATOM 0 HD21 LEU A 37 11.010 13.943 -9.608 1.00 62.24 H new ATOM 0 HD22 LEU A 37 9.329 14.398 -9.239 1.00 62.24 H new ATOM 0 HD23 LEU A 37 10.668 15.463 -8.747 1.00 62.24 H new ATOM 433 N LYS A 38 10.065 16.761 -3.729 1.00 5.33 N ATOM 434 CA LYS A 38 9.431 17.918 -3.108 1.00 14.14 C ATOM 435 C LYS A 38 8.991 18.930 -4.163 1.00 60.43 C ATOM 436 O LYS A 38 9.566 18.997 -5.249 1.00 73.45 O ATOM 437 CB LYS A 38 10.392 18.583 -2.120 1.00 62.22 C ATOM 438 CG LYS A 38 10.898 17.643 -1.038 1.00 15.04 C ATOM 439 CD LYS A 38 12.175 18.164 -0.400 1.00 21.30 C ATOM 440 CE LYS A 38 13.379 17.947 -1.303 1.00 30.13 C ATOM 441 NZ LYS A 38 14.641 18.409 -0.665 1.00 54.32 N ATOM 0 H LYS A 38 10.992 16.542 -3.364 1.00 5.33 H new ATOM 0 HA LYS A 38 8.548 17.572 -2.571 1.00 14.14 H new ATOM 0 HB2 LYS A 38 11.244 18.984 -2.669 1.00 62.22 H new ATOM 0 HB3 LYS A 38 9.889 19.428 -1.650 1.00 62.22 H new ATOM 0 HG2 LYS A 38 10.131 17.521 -0.273 1.00 15.04 H new ATOM 0 HG3 LYS A 38 11.080 16.658 -1.467 1.00 15.04 H new ATOM 0 HD2 LYS A 38 12.068 19.227 -0.185 1.00 21.30 H new ATOM 0 HD3 LYS A 38 12.338 17.661 0.553 1.00 21.30 H new ATOM 0 HE2 LYS A 38 13.463 16.888 -1.548 1.00 30.13 H new ATOM 0 HE3 LYS A 38 13.230 18.481 -2.241 1.00 30.13 H new ATOM 0 HZ1 LYS A 38 15.438 18.244 -1.312 1.00 54.32 H new ATOM 0 HZ2 LYS A 38 14.571 19.425 -0.454 1.00 54.32 H new ATOM 0 HZ3 LYS A 38 14.797 17.882 0.218 1.00 54.32 H new ATOM 455 N GLU A 39 7.970 19.714 -3.834 1.00 11.03 N ATOM 456 CA GLU A 39 7.454 20.721 -4.754 1.00 51.33 C ATOM 457 C GLU A 39 7.590 22.121 -4.160 1.00 74.32 C ATOM 458 O GLU A 39 8.076 22.287 -3.042 1.00 63.22 O ATOM 459 CB GLU A 39 5.988 20.437 -5.087 1.00 51.33 C ATOM 460 CG GLU A 39 5.641 20.667 -6.548 1.00 1.21 C ATOM 461 CD GLU A 39 4.214 21.145 -6.740 1.00 12.31 C ATOM 462 OE1 GLU A 39 3.716 21.891 -5.871 1.00 52.24 O ATOM 463 OE2 GLU A 39 3.596 20.773 -7.759 1.00 32.42 O ATOM 0 H GLU A 39 7.484 19.672 -2.938 1.00 11.03 H new ATOM 0 HA GLU A 39 8.043 20.674 -5.670 1.00 51.33 H new ATOM 0 HB2 GLU A 39 5.758 19.404 -4.826 1.00 51.33 H new ATOM 0 HB3 GLU A 39 5.354 21.071 -4.467 1.00 51.33 H new ATOM 0 HG2 GLU A 39 6.326 21.403 -6.969 1.00 1.21 H new ATOM 0 HG3 GLU A 39 5.788 19.740 -7.103 1.00 1.21 H new ATOM 470 N ALA A 40 7.159 23.123 -4.918 1.00 12.02 N ATOM 471 CA ALA A 40 7.230 24.507 -4.467 1.00 14.24 C ATOM 472 C ALA A 40 6.591 24.671 -3.093 1.00 33.22 C ATOM 473 O ALA A 40 5.366 24.685 -2.967 1.00 55.43 O ATOM 474 CB ALA A 40 6.559 25.427 -5.478 1.00 74.02 C ATOM 0 H ALA A 40 6.757 23.002 -5.848 1.00 12.02 H new ATOM 0 HA ALA A 40 8.281 24.782 -4.384 1.00 14.24 H new ATOM 0 HB1 ALA A 40 6.619 26.458 -5.128 1.00 74.02 H new ATOM 0 HB2 ALA A 40 7.064 25.340 -6.440 1.00 74.02 H new ATOM 0 HB3 ALA A 40 5.513 25.143 -5.590 1.00 74.02 H new ATOM 480 N GLU A 41 7.427 24.794 -2.068 1.00 64.43 N ATOM 481 CA GLU A 41 6.940 24.955 -0.702 1.00 50.12 C ATOM 482 C GLU A 41 8.103 25.101 0.275 1.00 45.32 C ATOM 483 O GLU A 41 9.257 25.238 -0.132 1.00 32.51 O ATOM 484 CB GLU A 41 6.071 23.761 -0.303 1.00 41.24 C ATOM 485 CG GLU A 41 4.669 24.150 0.135 1.00 30.42 C ATOM 486 CD GLU A 41 3.846 22.956 0.583 1.00 12.54 C ATOM 487 OE1 GLU A 41 3.284 22.262 -0.290 1.00 41.12 O ATOM 488 OE2 GLU A 41 3.764 22.719 1.806 1.00 2.23 O ATOM 0 H GLU A 41 8.443 24.785 -2.156 1.00 64.43 H new ATOM 0 HA GLU A 41 6.338 25.863 -0.662 1.00 50.12 H new ATOM 0 HB2 GLU A 41 6.002 23.074 -1.147 1.00 41.24 H new ATOM 0 HB3 GLU A 41 6.560 23.221 0.508 1.00 41.24 H new ATOM 0 HG2 GLU A 41 4.734 24.869 0.952 1.00 30.42 H new ATOM 0 HG3 GLU A 41 4.160 24.649 -0.690 1.00 30.42 H new ATOM 495 N GLU A 42 7.790 25.072 1.567 1.00 43.42 N ATOM 496 CA GLU A 42 8.808 25.203 2.603 1.00 52.04 C ATOM 497 C GLU A 42 9.942 24.207 2.380 1.00 31.30 C ATOM 498 O GLU A 42 9.717 23.084 1.927 1.00 71.55 O ATOM 499 CB GLU A 42 8.191 24.989 3.986 1.00 0.00 C ATOM 500 CG GLU A 42 7.209 26.076 4.390 1.00 33.43 C ATOM 501 CD GLU A 42 5.804 25.809 3.883 1.00 10.43 C ATOM 502 OE1 GLU A 42 5.105 24.968 4.487 1.00 13.42 O ATOM 503 OE2 GLU A 42 5.404 26.441 2.882 1.00 64.24 O ATOM 0 H GLU A 42 6.840 24.959 1.921 1.00 43.42 H new ATOM 0 HA GLU A 42 9.217 26.212 2.548 1.00 52.04 H new ATOM 0 HB2 GLU A 42 7.681 24.026 4.002 1.00 0.00 H new ATOM 0 HB3 GLU A 42 8.989 24.939 4.727 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.190 26.158 5.477 1.00 33.43 H new ATOM 0 HG3 GLU A 42 7.555 27.035 4.004 1.00 33.43 H new ATOM 510 N LYS A 43 11.162 24.625 2.700 1.00 24.22 N ATOM 511 CA LYS A 43 12.333 23.772 2.535 1.00 64.52 C ATOM 512 C LYS A 43 12.547 23.418 1.067 1.00 62.21 C ATOM 513 O LYS A 43 11.721 23.786 0.234 1.00 53.40 O ATOM 514 CB LYS A 43 12.176 22.492 3.362 1.00 5.04 C ATOM 515 CG LYS A 43 11.784 22.747 4.807 1.00 52.03 C ATOM 516 CD LYS A 43 12.467 21.769 5.749 1.00 71.01 C ATOM 517 CE LYS A 43 11.765 20.420 5.758 1.00 20.45 C ATOM 518 NZ LYS A 43 12.704 19.308 6.068 1.00 74.45 N ATOM 0 H LYS A 43 11.366 25.551 3.076 1.00 24.22 H new ATOM 0 HA LYS A 43 13.205 24.322 2.888 1.00 64.52 H new ATOM 0 HB2 LYS A 43 11.422 21.858 2.896 1.00 5.04 H new ATOM 0 HB3 LYS A 43 13.115 21.938 3.341 1.00 5.04 H new ATOM 0 HG2 LYS A 43 12.051 23.767 5.083 1.00 52.03 H new ATOM 0 HG3 LYS A 43 10.703 22.661 4.913 1.00 52.03 H new ATOM 0 HD2 LYS A 43 13.506 21.637 5.447 1.00 71.01 H new ATOM 0 HD3 LYS A 43 12.478 22.181 6.758 1.00 71.01 H new ATOM 0 HE2 LYS A 43 10.962 20.433 6.495 1.00 20.45 H new ATOM 0 HE3 LYS A 43 11.303 20.245 4.787 1.00 20.45 H new ATOM 0 HZ1 LYS A 43 12.187 18.406 6.065 1.00 74.45 H new ATOM 0 HZ2 LYS A 43 13.456 19.279 5.350 1.00 74.45 H new ATOM 0 HZ3 LYS A 43 13.126 19.461 7.006 1.00 74.45 H new TER 532 LYS A 43