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 Set 1.1: A 32 THR OG1 : rot 180:sc= -0.123 USER MOD Set 1.2: A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -152:sc= 0.988 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -93:sc= 1.18 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 33 SER OG : rot -61:sc= -0.852 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -0.643 X(o=-0.64,f=-0.39) 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 0.058 -15.465 10.650 1.00 13.34 N ATOM 2 CA GLY A 5 -0.043 -14.278 9.821 1.00 2.43 C ATOM 3 C GLY A 5 1.314 -13.723 9.433 1.00 64.51 C ATOM 4 O GLY A 5 2.325 -14.416 9.533 1.00 55.34 O ATOM 0 HA2 GLY A 5 -0.606 -14.516 8.919 1.00 2.43 H new ATOM 0 HA3 GLY A 5 -0.606 -13.512 10.355 1.00 2.43 H new ATOM 8 N ALA A 6 1.334 -12.471 8.988 1.00 43.23 N ATOM 9 CA ALA A 6 2.577 -11.825 8.584 1.00 62.03 C ATOM 10 C ALA A 6 3.189 -11.040 9.740 1.00 2.13 C ATOM 11 O ALA A 6 2.537 -10.808 10.758 1.00 14.32 O ATOM 12 CB ALA A 6 2.334 -10.911 7.393 1.00 64.30 C ATOM 0 H ALA A 6 0.505 -11.884 8.898 1.00 43.23 H new ATOM 0 HA ALA A 6 3.283 -12.602 8.293 1.00 62.03 H new ATOM 0 HB1 ALA A 6 3.271 -10.435 7.102 1.00 64.30 H new ATOM 0 HB2 ALA A 6 1.950 -11.496 6.558 1.00 64.30 H new ATOM 0 HB3 ALA A 6 1.607 -10.145 7.664 1.00 64.30 H new ATOM 18 N MET A 7 4.444 -10.634 9.575 1.00 25.41 N ATOM 19 CA MET A 7 5.142 -9.875 10.605 1.00 3.12 C ATOM 20 C MET A 7 6.355 -9.156 10.023 1.00 71.24 C ATOM 21 O MET A 7 7.015 -9.667 9.119 1.00 50.25 O ATOM 22 CB MET A 7 5.580 -10.799 11.742 1.00 61.24 C ATOM 23 CG MET A 7 6.449 -11.959 11.283 1.00 3.41 C ATOM 24 SD MET A 7 6.316 -13.397 12.363 1.00 1.43 S ATOM 25 CE MET A 7 7.988 -14.035 12.284 1.00 22.54 C ATOM 0 H MET A 7 4.997 -10.818 8.738 1.00 25.41 H new ATOM 0 HA MET A 7 4.453 -9.128 10.999 1.00 3.12 H new ATOM 0 HB2 MET A 7 6.128 -10.216 12.482 1.00 61.24 H new ATOM 0 HB3 MET A 7 4.694 -11.194 12.240 1.00 61.24 H new ATOM 0 HG2 MET A 7 6.164 -12.243 10.270 1.00 3.41 H new ATOM 0 HG3 MET A 7 7.489 -11.635 11.242 1.00 3.41 H new ATOM 0 HE1 MET A 7 8.066 -14.929 12.903 1.00 22.54 H new ATOM 0 HE2 MET A 7 8.233 -14.286 11.252 1.00 22.54 H new ATOM 0 HE3 MET A 7 8.683 -13.279 12.649 1.00 22.54 H new ATOM 35 N GLY A 8 6.643 -7.969 10.546 1.00 64.31 N ATOM 36 CA GLY A 8 7.775 -7.200 10.065 1.00 54.42 C ATOM 37 C GLY A 8 8.152 -6.073 11.005 1.00 54.22 C ATOM 38 O GLY A 8 7.660 -6.003 12.131 1.00 41.51 O ATOM 0 H GLY A 8 6.112 -7.526 11.295 1.00 64.31 H new ATOM 0 HA2 GLY A 8 8.631 -7.862 9.935 1.00 54.42 H new ATOM 0 HA3 GLY A 8 7.539 -6.787 9.084 1.00 54.42 H new ATOM 42 N SER A 9 9.030 -5.187 10.544 1.00 34.54 N ATOM 43 CA SER A 9 9.477 -4.060 11.353 1.00 32.35 C ATOM 44 C SER A 9 10.455 -3.185 10.574 1.00 30.12 C ATOM 45 O SER A 9 11.461 -2.726 11.114 1.00 20.12 O ATOM 46 CB SER A 9 10.137 -4.560 12.640 1.00 3.14 C ATOM 47 OG SER A 9 11.029 -5.627 12.375 1.00 53.21 O ATOM 0 H SER A 9 9.446 -5.229 9.614 1.00 34.54 H new ATOM 0 HA SER A 9 8.604 -3.459 11.609 1.00 32.35 H new ATOM 0 HB2 SER A 9 10.676 -3.742 13.117 1.00 3.14 H new ATOM 0 HB3 SER A 9 9.370 -4.889 13.341 1.00 3.14 H new ATOM 0 HG SER A 9 11.438 -5.927 13.213 1.00 53.21 H new ATOM 53 N VAL A 10 10.150 -2.960 9.299 1.00 53.22 N ATOM 54 CA VAL A 10 11.000 -2.140 8.444 1.00 54.13 C ATOM 55 C VAL A 10 10.170 -1.354 7.436 1.00 33.24 C ATOM 56 O VAL A 10 9.150 -1.839 6.943 1.00 55.43 O ATOM 57 CB VAL A 10 12.030 -2.998 7.687 1.00 74.42 C ATOM 58 CG1 VAL A 10 12.904 -2.127 6.799 1.00 0.34 C ATOM 59 CG2 VAL A 10 12.880 -3.796 8.665 1.00 21.11 C ATOM 0 H VAL A 10 9.321 -3.334 8.836 1.00 53.22 H new ATOM 0 HA VAL A 10 11.528 -1.445 9.097 1.00 54.13 H new ATOM 0 HB VAL A 10 11.492 -3.700 7.050 1.00 74.42 H new ATOM 0 HG11 VAL A 10 13.625 -2.752 6.273 1.00 0.34 H new ATOM 0 HG12 VAL A 10 12.280 -1.604 6.074 1.00 0.34 H new ATOM 0 HG13 VAL A 10 13.435 -1.399 7.413 1.00 0.34 H new ATOM 0 HG21 VAL A 10 13.603 -4.397 8.113 1.00 21.11 H new ATOM 0 HG22 VAL A 10 13.409 -3.112 9.329 1.00 21.11 H new ATOM 0 HG23 VAL A 10 12.238 -4.451 9.254 1.00 21.11 H new ATOM 69 N ASP A 11 10.613 -0.140 7.131 1.00 51.13 N ATOM 70 CA ASP A 11 9.912 0.714 6.178 1.00 51.43 C ATOM 71 C ASP A 11 9.659 -0.027 4.869 1.00 64.44 C ATOM 72 O ASP A 11 10.546 -0.699 4.343 1.00 13.41 O ATOM 73 CB ASP A 11 10.718 1.986 5.911 1.00 71.43 C ATOM 74 CG ASP A 11 10.830 2.868 7.139 1.00 12.41 C ATOM 75 OD1 ASP A 11 11.315 2.378 8.180 1.00 3.41 O ATOM 76 OD2 ASP A 11 10.434 4.050 7.057 1.00 21.22 O ATOM 0 H ASP A 11 11.455 0.276 7.530 1.00 51.13 H new ATOM 0 HA ASP A 11 8.950 0.988 6.612 1.00 51.43 H new ATOM 0 HB2 ASP A 11 11.717 1.715 5.570 1.00 71.43 H new ATOM 0 HB3 ASP A 11 10.247 2.549 5.105 1.00 71.43 H new ATOM 81 N SER A 12 8.442 0.099 4.350 1.00 61.02 N ATOM 82 CA SER A 12 8.070 -0.564 3.105 1.00 4.42 C ATOM 83 C SER A 12 7.644 0.457 2.054 1.00 42.21 C ATOM 84 O SER A 12 6.900 0.137 1.128 1.00 61.32 O ATOM 85 CB SER A 12 6.937 -1.562 3.352 1.00 3.42 C ATOM 86 OG SER A 12 7.446 -2.830 3.723 1.00 73.34 O ATOM 0 H SER A 12 7.697 0.654 4.772 1.00 61.02 H new ATOM 0 HA SER A 12 8.942 -1.102 2.733 1.00 4.42 H new ATOM 0 HB2 SER A 12 6.282 -1.186 4.138 1.00 3.42 H new ATOM 0 HB3 SER A 12 6.331 -1.659 2.451 1.00 3.42 H new ATOM 0 HG SER A 12 6.815 -3.528 3.449 1.00 73.34 H new ATOM 92 N ALA A 13 8.122 1.688 2.205 1.00 44.21 N ATOM 93 CA ALA A 13 7.794 2.755 1.269 1.00 3.34 C ATOM 94 C ALA A 13 8.203 2.385 -0.153 1.00 41.54 C ATOM 95 O ALA A 13 9.390 2.258 -0.453 1.00 12.51 O ATOM 96 CB ALA A 13 8.465 4.055 1.692 1.00 74.54 C ATOM 0 H ALA A 13 8.738 1.970 2.967 1.00 44.21 H new ATOM 0 HA ALA A 13 6.713 2.895 1.283 1.00 3.34 H new ATOM 0 HB1 ALA A 13 8.211 4.843 0.983 1.00 74.54 H new ATOM 0 HB2 ALA A 13 8.119 4.336 2.687 1.00 74.54 H new ATOM 0 HB3 ALA A 13 9.546 3.918 1.709 1.00 74.54 H new ATOM 102 N ASP A 14 7.214 2.212 -1.022 1.00 12.32 N ATOM 103 CA ASP A 14 7.472 1.856 -2.412 1.00 52.40 C ATOM 104 C ASP A 14 7.055 2.986 -3.349 1.00 60.53 C ATOM 105 O ASP A 14 7.898 3.648 -3.953 1.00 61.40 O ATOM 106 CB ASP A 14 6.728 0.571 -2.779 1.00 30.30 C ATOM 107 CG ASP A 14 7.669 -0.557 -3.155 1.00 52.51 C ATOM 108 OD1 ASP A 14 8.178 -0.549 -4.295 1.00 31.11 O ATOM 109 OD2 ASP A 14 7.898 -1.447 -2.309 1.00 2.31 O ATOM 0 H ASP A 14 6.226 2.312 -0.789 1.00 12.32 H new ATOM 0 HA ASP A 14 8.543 1.691 -2.526 1.00 52.40 H new ATOM 0 HB2 ASP A 14 6.110 0.259 -1.937 1.00 30.30 H new ATOM 0 HB3 ASP A 14 6.054 0.770 -3.612 1.00 30.30 H new ATOM 114 N ALA A 15 5.747 3.197 -3.465 1.00 13.21 N ATOM 115 CA ALA A 15 5.218 4.247 -4.328 1.00 61.14 C ATOM 116 C ALA A 15 4.506 5.319 -3.512 1.00 4.35 C ATOM 117 O ALA A 15 4.448 6.482 -3.912 1.00 32.34 O ATOM 118 CB ALA A 15 4.273 3.653 -5.362 1.00 51.12 C ATOM 0 H ALA A 15 5.036 2.656 -2.973 1.00 13.21 H new ATOM 0 HA ALA A 15 6.055 4.716 -4.844 1.00 61.14 H new ATOM 0 HB1 ALA A 15 3.885 4.448 -6.000 1.00 51.12 H new ATOM 0 HB2 ALA A 15 4.811 2.928 -5.973 1.00 51.12 H new ATOM 0 HB3 ALA A 15 3.445 3.157 -4.856 1.00 51.12 H new ATOM 124 N GLY A 16 3.963 4.922 -2.365 1.00 1.30 N ATOM 125 CA GLY A 16 3.260 5.863 -1.512 1.00 65.31 C ATOM 126 C GLY A 16 1.870 6.183 -2.023 1.00 32.14 C ATOM 127 O GLY A 16 0.881 5.638 -1.536 1.00 64.31 O ATOM 0 H GLY A 16 3.997 3.966 -2.011 1.00 1.30 H new ATOM 0 HA2 GLY A 16 3.188 5.452 -0.505 1.00 65.31 H new ATOM 0 HA3 GLY A 16 3.838 6.784 -1.439 1.00 65.31 H new ATOM 131 N GLY A 17 1.793 7.072 -3.009 1.00 74.13 N ATOM 132 CA GLY A 17 0.509 7.451 -3.570 1.00 70.14 C ATOM 133 C GLY A 17 -0.072 6.374 -4.464 1.00 20.24 C ATOM 134 O GLY A 17 0.318 5.210 -4.381 1.00 31.13 O ATOM 0 H GLY A 17 2.598 7.537 -3.430 1.00 74.13 H new ATOM 0 HA2 GLY A 17 -0.190 7.663 -2.761 1.00 70.14 H new ATOM 0 HA3 GLY A 17 0.623 8.372 -4.142 1.00 70.14 H new ATOM 138 N GLY A 18 -1.011 6.763 -5.322 1.00 74.32 N ATOM 139 CA GLY A 18 -1.634 5.810 -6.222 1.00 41.22 C ATOM 140 C GLY A 18 -2.147 6.462 -7.491 1.00 21.14 C ATOM 141 O GLY A 18 -1.945 7.656 -7.709 1.00 11.33 O ATOM 0 H GLY A 18 -1.351 7.721 -5.410 1.00 74.32 H new ATOM 0 HA2 GLY A 18 -0.913 5.035 -6.481 1.00 41.22 H new ATOM 0 HA3 GLY A 18 -2.461 5.318 -5.710 1.00 41.22 H new ATOM 145 N SER A 19 -2.812 5.675 -8.331 1.00 21.24 N ATOM 146 CA SER A 19 -3.351 6.181 -9.588 1.00 61.23 C ATOM 147 C SER A 19 -4.540 5.341 -10.047 1.00 50.44 C ATOM 148 O SER A 19 -5.481 5.854 -10.650 1.00 43.32 O ATOM 149 CB SER A 19 -2.267 6.184 -10.667 1.00 10.55 C ATOM 150 OG SER A 19 -2.436 5.100 -11.563 1.00 73.42 O ATOM 0 H SER A 19 -2.990 4.685 -8.164 1.00 21.24 H new ATOM 0 HA SER A 19 -3.693 7.203 -9.423 1.00 61.23 H new ATOM 0 HB2 SER A 19 -2.301 7.124 -11.218 1.00 10.55 H new ATOM 0 HB3 SER A 19 -1.284 6.124 -10.200 1.00 10.55 H new ATOM 0 HG SER A 19 -1.732 5.126 -12.244 1.00 73.42 H new ATOM 156 N GLY A 20 -4.487 4.044 -9.756 1.00 50.31 N ATOM 157 CA GLY A 20 -5.564 3.152 -10.146 1.00 15.34 C ATOM 158 C GLY A 20 -5.722 1.984 -9.194 1.00 72.33 C ATOM 159 O GLY A 20 -6.566 2.014 -8.299 1.00 72.25 O ATOM 0 H GLY A 20 -3.718 3.596 -9.258 1.00 50.31 H new ATOM 0 HA2 GLY A 20 -6.498 3.712 -10.188 1.00 15.34 H new ATOM 0 HA3 GLY A 20 -5.373 2.775 -11.151 1.00 15.34 H new ATOM 163 N TRP A 21 -4.909 0.951 -9.388 1.00 22.15 N ATOM 164 CA TRP A 21 -4.964 -0.234 -8.540 1.00 72.52 C ATOM 165 C TRP A 21 -4.623 0.113 -7.096 1.00 0.12 C ATOM 166 O TRP A 21 -5.044 -0.574 -6.165 1.00 34.11 O ATOM 167 CB TRP A 21 -4.003 -1.304 -9.061 1.00 74.24 C ATOM 168 CG TRP A 21 -2.803 -0.737 -9.757 1.00 0.40 C ATOM 169 CD1 TRP A 21 -2.035 0.314 -9.341 1.00 21.33 C ATOM 170 CD2 TRP A 21 -2.234 -1.188 -10.991 1.00 50.42 C ATOM 171 NE1 TRP A 21 -1.023 0.543 -10.243 1.00 45.01 N ATOM 172 CE2 TRP A 21 -1.123 -0.365 -11.263 1.00 22.55 C ATOM 173 CE3 TRP A 21 -2.554 -2.207 -11.892 1.00 51.15 C ATOM 174 CZ2 TRP A 21 -0.334 -0.532 -12.398 1.00 43.22 C ATOM 175 CZ3 TRP A 21 -1.770 -2.371 -13.018 1.00 60.54 C ATOM 176 CH2 TRP A 21 -0.670 -1.538 -13.262 1.00 31.25 C ATOM 0 H TRP A 21 -4.205 0.910 -10.125 1.00 22.15 H new ATOM 0 HA TRP A 21 -5.981 -0.624 -8.569 1.00 72.52 H new ATOM 0 HB2 TRP A 21 -3.672 -1.922 -8.226 1.00 74.24 H new ATOM 0 HB3 TRP A 21 -4.538 -1.958 -9.749 1.00 74.24 H new ATOM 0 HD1 TRP A 21 -2.199 0.881 -8.437 1.00 21.33 H new ATOM 0 HE1 TRP A 21 -0.313 1.271 -10.165 1.00 45.01 H new ATOM 0 HE3 TRP A 21 -3.399 -2.855 -11.712 1.00 51.15 H new ATOM 0 HZ2 TRP A 21 0.513 0.110 -12.589 1.00 43.22 H new ATOM 0 HZ3 TRP A 21 -2.009 -3.154 -13.722 1.00 60.54 H new ATOM 0 HH2 TRP A 21 -0.075 -1.693 -14.150 1.00 31.25 H new ATOM 187 N LEU A 22 -3.858 1.184 -6.915 1.00 42.32 N ATOM 188 CA LEU A 22 -3.460 1.623 -5.582 1.00 42.41 C ATOM 189 C LEU A 22 -4.660 2.145 -4.799 1.00 22.43 C ATOM 190 O LEU A 22 -4.520 2.637 -3.679 1.00 63.43 O ATOM 191 CB LEU A 22 -2.390 2.713 -5.681 1.00 62.14 C ATOM 192 CG LEU A 22 -1.015 2.260 -6.174 1.00 11.12 C ATOM 193 CD1 LEU A 22 -0.880 0.749 -6.065 1.00 32.44 C ATOM 194 CD2 LEU A 22 -0.786 2.717 -7.608 1.00 65.34 C ATOM 0 H LEU A 22 -3.501 1.764 -7.674 1.00 42.32 H new ATOM 0 HA LEU A 22 -3.049 0.764 -5.052 1.00 42.41 H new ATOM 0 HB2 LEU A 22 -2.755 3.493 -6.349 1.00 62.14 H new ATOM 0 HB3 LEU A 22 -2.270 3.167 -4.697 1.00 62.14 H new ATOM 0 HG LEU A 22 -0.254 2.718 -5.542 1.00 11.12 H new ATOM 0 HD11 LEU A 22 0.105 0.445 -6.420 1.00 32.44 H new ATOM 0 HD12 LEU A 22 -0.999 0.447 -5.024 1.00 32.44 H new ATOM 0 HD13 LEU A 22 -1.648 0.270 -6.672 1.00 32.44 H new ATOM 0 HD21 LEU A 22 0.197 2.386 -7.943 1.00 65.34 H new ATOM 0 HD22 LEU A 22 -1.552 2.288 -8.253 1.00 65.34 H new ATOM 0 HD23 LEU A 22 -0.839 3.805 -7.656 1.00 65.34 H new ATOM 206 N THR A 23 -5.843 2.032 -5.395 1.00 20.25 N ATOM 207 CA THR A 23 -7.069 2.490 -4.755 1.00 44.01 C ATOM 208 C THR A 23 -7.530 1.508 -3.682 1.00 34.32 C ATOM 209 O THR A 23 -8.672 1.559 -3.230 1.00 31.03 O ATOM 210 CB THR A 23 -8.203 2.681 -5.780 1.00 54.22 C ATOM 211 OG1 THR A 23 -8.381 1.481 -6.542 1.00 60.32 O ATOM 212 CG2 THR A 23 -7.896 3.840 -6.716 1.00 30.21 C ATOM 0 H THR A 23 -5.977 1.627 -6.321 1.00 20.25 H new ATOM 0 HA THR A 23 -6.842 3.451 -4.293 1.00 44.01 H new ATOM 0 HB THR A 23 -9.121 2.906 -5.237 1.00 54.22 H new ATOM 0 HG1 THR A 23 -7.852 1.535 -7.365 1.00 60.32 H new ATOM 0 HG21 THR A 23 -8.711 3.956 -7.431 1.00 30.21 H new ATOM 0 HG22 THR A 23 -7.789 4.757 -6.137 1.00 30.21 H new ATOM 0 HG23 THR A 23 -6.969 3.639 -7.252 1.00 30.21 H new ATOM 220 N GLY A 24 -6.631 0.615 -3.280 1.00 72.22 N ATOM 221 CA GLY A 24 -6.965 -0.367 -2.264 1.00 41.51 C ATOM 222 C GLY A 24 -6.837 -1.790 -2.768 1.00 51.52 C ATOM 223 O GLY A 24 -7.772 -2.582 -2.652 1.00 74.14 O ATOM 0 H GLY A 24 -5.678 0.554 -3.639 1.00 72.22 H new ATOM 0 HA2 GLY A 24 -6.312 -0.230 -1.402 1.00 41.51 H new ATOM 0 HA3 GLY A 24 -7.985 -0.197 -1.921 1.00 41.51 H new ATOM 227 N TRP A 25 -5.679 -2.115 -3.331 1.00 72.02 N ATOM 228 CA TRP A 25 -5.433 -3.454 -3.856 1.00 2.43 C ATOM 229 C TRP A 25 -4.147 -4.037 -3.281 1.00 1.21 C ATOM 230 O TRP A 25 -3.382 -4.694 -3.988 1.00 21.52 O ATOM 231 CB TRP A 25 -5.354 -3.417 -5.383 1.00 33.34 C ATOM 232 CG TRP A 25 -3.964 -3.200 -5.900 1.00 30.20 C ATOM 233 CD1 TRP A 25 -3.120 -2.176 -5.578 1.00 54.43 C ATOM 234 CD2 TRP A 25 -3.259 -4.025 -6.833 1.00 15.51 C ATOM 235 NE1 TRP A 25 -1.931 -2.315 -6.254 1.00 21.40 N ATOM 236 CE2 TRP A 25 -1.991 -3.442 -7.030 1.00 2.22 C ATOM 237 CE3 TRP A 25 -3.572 -5.200 -7.521 1.00 60.21 C ATOM 238 CZ2 TRP A 25 -1.042 -3.995 -7.886 1.00 1.02 C ATOM 239 CZ3 TRP A 25 -2.629 -5.748 -8.369 1.00 34.43 C ATOM 240 CH2 TRP A 25 -1.376 -5.146 -8.546 1.00 42.04 C ATOM 0 H TRP A 25 -4.896 -1.470 -3.436 1.00 72.02 H new ATOM 0 HA TRP A 25 -6.264 -4.094 -3.557 1.00 2.43 H new ATOM 0 HB2 TRP A 25 -5.741 -4.355 -5.783 1.00 33.34 H new ATOM 0 HB3 TRP A 25 -6.000 -2.622 -5.754 1.00 33.34 H new ATOM 0 HD1 TRP A 25 -3.352 -1.374 -4.893 1.00 54.43 H new ATOM 0 HE1 TRP A 25 -1.134 -1.682 -6.188 1.00 21.40 H new ATOM 0 HE3 TRP A 25 -4.535 -5.672 -7.392 1.00 60.21 H new ATOM 0 HZ2 TRP A 25 -0.076 -3.532 -8.024 1.00 1.02 H new ATOM 0 HZ3 TRP A 25 -2.862 -6.656 -8.905 1.00 34.43 H new ATOM 0 HH2 TRP A 25 -0.660 -5.599 -9.216 1.00 42.04 H new ATOM 251 N LEU A 26 -3.915 -3.792 -1.997 1.00 64.15 N ATOM 252 CA LEU A 26 -2.720 -4.294 -1.326 1.00 23.15 C ATOM 253 C LEU A 26 -3.023 -4.666 0.121 1.00 5.23 C ATOM 254 O LEU A 26 -4.018 -4.233 0.704 1.00 33.44 O ATOM 255 CB LEU A 26 -1.607 -3.247 -1.373 1.00 11.44 C ATOM 256 CG LEU A 26 -2.038 -1.797 -1.141 1.00 73.23 C ATOM 257 CD1 LEU A 26 -2.678 -1.223 -2.395 1.00 24.53 C ATOM 258 CD2 LEU A 26 -2.996 -1.709 0.038 1.00 72.31 C ATOM 0 H LEU A 26 -4.538 -3.249 -1.399 1.00 64.15 H new ATOM 0 HA LEU A 26 -2.389 -5.191 -1.850 1.00 23.15 H new ATOM 0 HB2 LEU A 26 -0.859 -3.507 -0.624 1.00 11.44 H new ATOM 0 HB3 LEU A 26 -1.119 -3.309 -2.345 1.00 11.44 H new ATOM 0 HG LEU A 26 -1.152 -1.207 -0.909 1.00 73.23 H new ATOM 0 HD11 LEU A 26 -2.978 -0.191 -2.211 1.00 24.53 H new ATOM 0 HD12 LEU A 26 -1.961 -1.251 -3.215 1.00 24.53 H new ATOM 0 HD13 LEU A 26 -3.555 -1.814 -2.659 1.00 24.53 H new ATOM 0 HD21 LEU A 26 -3.293 -0.671 0.189 1.00 72.31 H new ATOM 0 HD22 LEU A 26 -3.880 -2.313 -0.166 1.00 72.31 H new ATOM 0 HD23 LEU A 26 -2.502 -2.080 0.936 1.00 72.31 H new ATOM 270 N PRO A 27 -2.145 -5.486 0.718 1.00 23.03 N ATOM 271 CA PRO A 27 -2.296 -5.931 2.107 1.00 25.23 C ATOM 272 C PRO A 27 -2.071 -4.802 3.106 1.00 14.30 C ATOM 273 O PRO A 27 -2.044 -3.628 2.737 1.00 13.51 O ATOM 274 CB PRO A 27 -1.213 -7.002 2.256 1.00 1.15 C ATOM 275 CG PRO A 27 -0.186 -6.645 1.237 1.00 42.51 C ATOM 276 CD PRO A 27 -0.938 -6.040 0.084 1.00 2.40 C ATOM 0 HA PRO A 27 -3.304 -6.293 2.311 1.00 25.23 H new ATOM 0 HB2 PRO A 27 -0.791 -7.001 3.261 1.00 1.15 H new ATOM 0 HB3 PRO A 27 -1.616 -8.000 2.080 1.00 1.15 H new ATOM 0 HG2 PRO A 27 0.538 -5.939 1.644 1.00 42.51 H new ATOM 0 HG3 PRO A 27 0.371 -7.526 0.920 1.00 42.51 H new ATOM 0 HD2 PRO A 27 -0.355 -5.266 -0.415 1.00 2.40 H new ATOM 0 HD3 PRO A 27 -1.187 -6.787 -0.670 1.00 2.40 H new ATOM 284 N THR A 28 -1.910 -5.164 4.375 1.00 73.21 N ATOM 285 CA THR A 28 -1.687 -4.181 5.428 1.00 34.21 C ATOM 286 C THR A 28 -0.463 -3.324 5.129 1.00 42.54 C ATOM 287 O THR A 28 -0.268 -2.270 5.737 1.00 34.34 O ATOM 288 CB THR A 28 -1.502 -4.858 6.799 1.00 24.30 C ATOM 289 OG1 THR A 28 -0.240 -5.533 6.847 1.00 22.12 O ATOM 290 CG2 THR A 28 -2.625 -5.851 7.067 1.00 13.13 C ATOM 0 H THR A 28 -1.930 -6.131 4.698 1.00 73.21 H new ATOM 0 HA THR A 28 -2.573 -3.547 5.461 1.00 34.21 H new ATOM 0 HB THR A 28 -1.529 -4.086 7.568 1.00 24.30 H new ATOM 0 HG1 THR A 28 -0.130 -5.959 7.723 1.00 22.12 H new ATOM 0 HG21 THR A 28 -2.474 -6.317 8.041 1.00 13.13 H new ATOM 0 HG22 THR A 28 -3.582 -5.329 7.059 1.00 13.13 H new ATOM 0 HG23 THR A 28 -2.624 -6.619 6.293 1.00 13.13 H new ATOM 298 N TRP A 29 0.359 -3.780 4.191 1.00 61.24 N ATOM 299 CA TRP A 29 1.565 -3.053 3.811 1.00 43.24 C ATOM 300 C TRP A 29 1.216 -1.768 3.067 1.00 64.44 C ATOM 301 O TRP A 29 1.093 -1.764 1.843 1.00 20.42 O ATOM 302 CB TRP A 29 2.464 -3.932 2.941 1.00 62.40 C ATOM 303 CG TRP A 29 2.959 -5.159 3.647 1.00 10.43 C ATOM 304 CD1 TRP A 29 2.230 -5.998 4.441 1.00 74.21 C ATOM 305 CD2 TRP A 29 4.292 -5.680 3.625 1.00 72.12 C ATOM 306 NE1 TRP A 29 3.030 -7.011 4.913 1.00 14.45 N ATOM 307 CE2 TRP A 29 4.300 -6.839 4.426 1.00 3.53 C ATOM 308 CE3 TRP A 29 5.480 -5.282 3.004 1.00 63.23 C ATOM 309 CZ2 TRP A 29 5.449 -7.600 4.622 1.00 63.24 C ATOM 310 CZ3 TRP A 29 6.619 -6.040 3.201 1.00 30.13 C ATOM 311 CH2 TRP A 29 6.597 -7.188 4.003 1.00 51.42 C ATOM 0 H TRP A 29 0.213 -4.650 3.679 1.00 61.24 H new ATOM 0 HA TRP A 29 2.101 -2.789 4.723 1.00 43.24 H new ATOM 0 HB2 TRP A 29 1.913 -4.232 2.049 1.00 62.40 H new ATOM 0 HB3 TRP A 29 3.319 -3.345 2.605 1.00 62.40 H new ATOM 0 HD1 TRP A 29 1.180 -5.882 4.665 1.00 74.21 H new ATOM 0 HE1 TRP A 29 2.728 -7.768 5.526 1.00 14.45 H new ATOM 0 HE3 TRP A 29 5.507 -4.399 2.382 1.00 63.23 H new ATOM 0 HZ2 TRP A 29 5.434 -8.485 5.241 1.00 63.24 H new ATOM 0 HZ3 TRP A 29 7.543 -5.742 2.728 1.00 30.13 H new ATOM 0 HH2 TRP A 29 7.504 -7.759 4.135 1.00 51.42 H new ATOM 322 N CYS A 30 1.056 -0.682 3.815 1.00 52.42 N ATOM 323 CA CYS A 30 0.720 0.609 3.225 1.00 71.14 C ATOM 324 C CYS A 30 1.257 1.753 4.078 1.00 43.53 C ATOM 325 O CYS A 30 0.511 2.457 4.758 1.00 23.05 O ATOM 326 CB CYS A 30 -0.795 0.742 3.068 1.00 23.44 C ATOM 327 SG CYS A 30 -1.307 1.994 1.868 1.00 52.31 S ATOM 0 H CYS A 30 1.153 -0.670 4.830 1.00 52.42 H new ATOM 0 HA CYS A 30 1.186 0.664 2.241 1.00 71.14 H new ATOM 0 HB2 CYS A 30 -1.204 -0.223 2.767 1.00 23.44 H new ATOM 0 HB3 CYS A 30 -1.230 0.984 4.038 1.00 23.44 H new ATOM 0 HG CYS A 30 -2.605 2.030 1.805 1.00 52.31 H new ATOM 333 N PRO A 31 2.585 1.944 4.044 1.00 5.41 N ATOM 334 CA PRO A 31 3.252 3.001 4.810 1.00 51.24 C ATOM 335 C PRO A 31 2.940 4.393 4.271 1.00 24.50 C ATOM 336 O PRO A 31 2.741 4.575 3.069 1.00 71.21 O ATOM 337 CB PRO A 31 4.738 2.681 4.635 1.00 52.41 C ATOM 338 CG PRO A 31 4.815 1.927 3.353 1.00 0.12 C ATOM 339 CD PRO A 31 3.536 1.143 3.256 1.00 43.51 C ATOM 0 HA PRO A 31 2.925 3.019 5.850 1.00 51.24 H new ATOM 0 HB2 PRO A 31 5.337 3.591 4.596 1.00 52.41 H new ATOM 0 HB3 PRO A 31 5.116 2.087 5.467 1.00 52.41 H new ATOM 0 HG2 PRO A 31 4.922 2.606 2.507 1.00 0.12 H new ATOM 0 HG3 PRO A 31 5.681 1.265 3.341 1.00 0.12 H new ATOM 0 HD2 PRO A 31 3.209 1.034 2.222 1.00 43.51 H new ATOM 0 HD3 PRO A 31 3.649 0.138 3.663 1.00 43.51 H new ATOM 347 N THR A 32 2.898 5.374 5.167 1.00 53.42 N ATOM 348 CA THR A 32 2.609 6.750 4.780 1.00 65.25 C ATOM 349 C THR A 32 3.666 7.285 3.821 1.00 40.23 C ATOM 350 O THR A 32 3.341 7.872 2.790 1.00 31.43 O ATOM 351 CB THR A 32 2.533 7.674 6.011 1.00 35.22 C ATOM 352 OG1 THR A 32 3.800 7.708 6.677 1.00 74.12 O ATOM 353 CG2 THR A 32 1.458 7.201 6.978 1.00 14.25 C ATOM 0 H THR A 32 3.060 5.242 6.165 1.00 53.42 H new ATOM 0 HA THR A 32 1.641 6.742 4.280 1.00 65.25 H new ATOM 0 HB THR A 32 2.276 8.677 5.670 1.00 35.22 H new ATOM 0 HG1 THR A 32 3.744 8.299 7.457 1.00 74.12 H new ATOM 0 HG21 THR A 32 1.423 7.869 7.839 1.00 14.25 H new ATOM 0 HG22 THR A 32 0.490 7.205 6.476 1.00 14.25 H new ATOM 0 HG23 THR A 32 1.689 6.190 7.313 1.00 14.25 H new ATOM 361 N SER A 33 4.932 7.079 4.168 1.00 73.33 N ATOM 362 CA SER A 33 6.038 7.544 3.339 1.00 73.51 C ATOM 363 C SER A 33 5.925 9.042 3.074 1.00 43.21 C ATOM 364 O SER A 33 5.463 9.465 2.013 1.00 41.03 O ATOM 365 CB SER A 33 6.064 6.781 2.013 1.00 32.45 C ATOM 366 OG SER A 33 7.333 6.885 1.389 1.00 1.25 O ATOM 0 H SER A 33 5.218 6.593 5.018 1.00 73.33 H new ATOM 0 HA SER A 33 6.967 7.357 3.877 1.00 73.51 H new ATOM 0 HB2 SER A 33 5.827 5.732 2.189 1.00 32.45 H new ATOM 0 HB3 SER A 33 5.295 7.175 1.348 1.00 32.45 H new ATOM 0 HG SER A 33 7.525 7.826 1.193 1.00 1.25 H new ATOM 372 N THR A 34 6.352 9.842 4.046 1.00 64.42 N ATOM 373 CA THR A 34 6.299 11.293 3.920 1.00 63.25 C ATOM 374 C THR A 34 7.653 11.859 3.507 1.00 43.53 C ATOM 375 O THR A 34 7.982 13.002 3.825 1.00 60.11 O ATOM 376 CB THR A 34 5.860 11.956 5.240 1.00 65.13 C ATOM 377 OG1 THR A 34 5.359 10.963 6.143 1.00 1.04 O ATOM 378 CG2 THR A 34 4.789 13.006 4.988 1.00 12.33 C ATOM 0 H THR A 34 6.738 9.509 4.929 1.00 64.42 H new ATOM 0 HA THR A 34 5.564 11.516 3.147 1.00 63.25 H new ATOM 0 HB THR A 34 6.728 12.445 5.682 1.00 65.13 H new ATOM 0 HG1 THR A 34 5.084 11.391 6.980 1.00 1.04 H new ATOM 0 HG21 THR A 34 4.495 13.460 5.934 1.00 12.33 H new ATOM 0 HG22 THR A 34 5.183 13.775 4.323 1.00 12.33 H new ATOM 0 HG23 THR A 34 3.921 12.536 4.526 1.00 12.33 H new ATOM 386 N SER A 35 8.434 11.052 2.797 1.00 13.13 N ATOM 387 CA SER A 35 9.754 11.472 2.342 1.00 52.51 C ATOM 388 C SER A 35 9.961 11.120 0.872 1.00 4.14 C ATOM 389 O SER A 35 10.662 10.163 0.543 1.00 1.21 O ATOM 390 CB SER A 35 10.843 10.816 3.193 1.00 24.52 C ATOM 391 OG SER A 35 10.469 9.504 3.576 1.00 33.42 O ATOM 0 H SER A 35 8.176 10.104 2.524 1.00 13.13 H new ATOM 0 HA SER A 35 9.820 12.555 2.451 1.00 52.51 H new ATOM 0 HB2 SER A 35 11.777 10.782 2.632 1.00 24.52 H new ATOM 0 HB3 SER A 35 11.027 11.419 4.082 1.00 24.52 H new ATOM 0 HG SER A 35 11.182 9.105 4.117 1.00 33.42 H new ATOM 397 N HIS A 36 9.343 11.901 -0.010 1.00 43.13 N ATOM 398 CA HIS A 36 9.458 11.672 -1.445 1.00 51.42 C ATOM 399 C HIS A 36 8.679 12.726 -2.227 1.00 52.02 C ATOM 400 O HIS A 36 9.264 13.634 -2.820 1.00 61.45 O ATOM 401 CB HIS A 36 8.951 10.276 -1.803 1.00 72.42 C ATOM 402 CG HIS A 36 10.041 9.321 -2.183 1.00 60.11 C ATOM 403 ND1 HIS A 36 10.837 9.492 -3.296 1.00 30.02 N ATOM 404 CD2 HIS A 36 10.467 8.182 -1.590 1.00 52.32 C ATOM 405 CE1 HIS A 36 11.704 8.498 -3.372 1.00 11.22 C ATOM 406 NE2 HIS A 36 11.501 7.689 -2.347 1.00 12.31 N ATOM 0 H HIS A 36 8.758 12.697 0.245 1.00 43.13 H new ATOM 0 HA HIS A 36 10.511 11.748 -1.717 1.00 51.42 H new ATOM 0 HB2 HIS A 36 8.403 9.869 -0.954 1.00 72.42 H new ATOM 0 HB3 HIS A 36 8.245 10.356 -2.630 1.00 72.42 H new ATOM 0 HD2 HIS A 36 10.068 7.742 -0.688 1.00 52.32 H new ATOM 0 HE1 HIS A 36 12.451 8.369 -4.141 1.00 11.22 H new ATOM 0 HE2 HIS A 36 12.027 6.837 -2.150 1.00 12.31 H new ATOM 414 N LEU A 37 7.357 12.598 -2.225 1.00 21.32 N ATOM 415 CA LEU A 37 6.496 13.538 -2.935 1.00 42.53 C ATOM 416 C LEU A 37 6.237 14.782 -2.090 1.00 30.13 C ATOM 417 O LEU A 37 5.138 14.973 -1.568 1.00 52.21 O ATOM 418 CB LEU A 37 5.169 12.870 -3.300 1.00 41.43 C ATOM 419 CG LEU A 37 5.123 12.171 -4.658 1.00 73.50 C ATOM 420 CD1 LEU A 37 6.172 11.071 -4.730 1.00 24.04 C ATOM 421 CD2 LEU A 37 3.735 11.604 -4.919 1.00 63.31 C ATOM 0 H LEU A 37 6.858 11.853 -1.740 1.00 21.32 H new ATOM 0 HA LEU A 37 7.006 13.841 -3.849 1.00 42.53 H new ATOM 0 HB2 LEU A 37 4.929 12.138 -2.529 1.00 41.43 H new ATOM 0 HB3 LEU A 37 4.385 13.627 -3.276 1.00 41.43 H new ATOM 0 HG LEU A 37 5.345 12.907 -5.431 1.00 73.50 H new ATOM 0 HD11 LEU A 37 6.123 10.585 -5.705 1.00 24.04 H new ATOM 0 HD12 LEU A 37 7.163 11.503 -4.589 1.00 24.04 H new ATOM 0 HD13 LEU A 37 5.982 10.336 -3.948 1.00 24.04 H new ATOM 0 HD21 LEU A 37 3.721 11.110 -5.890 1.00 63.31 H new ATOM 0 HD22 LEU A 37 3.484 10.883 -4.141 1.00 63.31 H new ATOM 0 HD23 LEU A 37 3.004 12.413 -4.913 1.00 63.31 H new ATOM 433 N LYS A 38 7.255 15.628 -1.964 1.00 23.45 N ATOM 434 CA LYS A 38 7.136 16.856 -1.187 1.00 14.21 C ATOM 435 C LYS A 38 5.932 17.674 -1.642 1.00 51.31 C ATOM 436 O LYS A 38 5.511 17.586 -2.795 1.00 24.10 O ATOM 437 CB LYS A 38 8.412 17.691 -1.317 1.00 71.03 C ATOM 438 CG LYS A 38 8.607 18.293 -2.698 1.00 74.31 C ATOM 439 CD LYS A 38 8.085 19.717 -2.764 1.00 14.21 C ATOM 440 CE LYS A 38 8.464 20.390 -4.075 1.00 53.21 C ATOM 441 NZ LYS A 38 7.278 20.613 -4.947 1.00 70.33 N ATOM 0 H LYS A 38 8.171 15.485 -2.390 1.00 23.45 H new ATOM 0 HA LYS A 38 6.992 16.582 -0.142 1.00 14.21 H new ATOM 0 HB2 LYS A 38 8.387 18.494 -0.580 1.00 71.03 H new ATOM 0 HB3 LYS A 38 9.272 17.065 -1.078 1.00 71.03 H new ATOM 0 HG2 LYS A 38 9.666 18.281 -2.955 1.00 74.31 H new ATOM 0 HG3 LYS A 38 8.092 17.681 -3.439 1.00 74.31 H new ATOM 0 HD2 LYS A 38 7.000 19.713 -2.656 1.00 14.21 H new ATOM 0 HD3 LYS A 38 8.486 20.292 -1.929 1.00 14.21 H new ATOM 0 HE2 LYS A 38 8.946 21.345 -3.867 1.00 53.21 H new ATOM 0 HE3 LYS A 38 9.192 19.774 -4.603 1.00 53.21 H new ATOM 0 HZ1 LYS A 38 7.578 21.073 -5.830 1.00 70.33 H new ATOM 0 HZ2 LYS A 38 6.832 19.700 -5.167 1.00 70.33 H new ATOM 0 HZ3 LYS A 38 6.594 21.222 -4.454 1.00 70.33 H new ATOM 455 N GLU A 39 5.386 18.472 -0.730 1.00 21.34 N ATOM 456 CA GLU A 39 4.231 19.307 -1.040 1.00 71.02 C ATOM 457 C GLU A 39 4.633 20.775 -1.143 1.00 31.14 C ATOM 458 O GLU A 39 5.814 21.112 -1.076 1.00 13.53 O ATOM 459 CB GLU A 39 3.149 19.137 0.029 1.00 71.32 C ATOM 460 CG GLU A 39 1.757 18.928 -0.542 1.00 62.41 C ATOM 461 CD GLU A 39 1.324 17.474 -0.507 1.00 11.21 C ATOM 462 OE1 GLU A 39 1.618 16.744 -1.475 1.00 72.10 O ATOM 463 OE2 GLU A 39 0.691 17.069 0.490 1.00 45.31 O ATOM 0 H GLU A 39 5.724 18.558 0.228 1.00 21.34 H new ATOM 0 HA GLU A 39 3.833 18.989 -2.003 1.00 71.02 H new ATOM 0 HB2 GLU A 39 3.405 18.286 0.661 1.00 71.32 H new ATOM 0 HB3 GLU A 39 3.141 20.019 0.670 1.00 71.32 H new ATOM 0 HG2 GLU A 39 1.043 19.529 0.021 1.00 62.41 H new ATOM 0 HG3 GLU A 39 1.733 19.286 -1.571 1.00 62.41 H new ATOM 470 N ALA A 40 3.640 21.644 -1.308 1.00 52.41 N ATOM 471 CA ALA A 40 3.890 23.076 -1.419 1.00 62.11 C ATOM 472 C ALA A 40 3.496 23.803 -0.138 1.00 63.13 C ATOM 473 O ALA A 40 3.208 23.173 0.879 1.00 25.01 O ATOM 474 CB ALA A 40 3.135 23.652 -2.608 1.00 41.11 C ATOM 0 H ALA A 40 2.656 21.381 -1.368 1.00 52.41 H new ATOM 0 HA ALA A 40 4.959 23.222 -1.575 1.00 62.11 H new ATOM 0 HB1 ALA A 40 3.330 24.722 -2.679 1.00 41.11 H new ATOM 0 HB2 ALA A 40 3.467 23.161 -3.523 1.00 41.11 H new ATOM 0 HB3 ALA A 40 2.066 23.487 -2.475 1.00 41.11 H new ATOM 480 N GLU A 41 3.487 25.131 -0.195 1.00 34.21 N ATOM 481 CA GLU A 41 3.130 25.942 0.963 1.00 2.03 C ATOM 482 C GLU A 41 2.073 26.981 0.595 1.00 74.05 C ATOM 483 O GLU A 41 2.356 27.942 -0.119 1.00 74.53 O ATOM 484 CB GLU A 41 4.370 26.638 1.527 1.00 1.13 C ATOM 485 CG GLU A 41 5.374 25.683 2.151 1.00 35.13 C ATOM 486 CD GLU A 41 5.809 26.116 3.537 1.00 21.40 C ATOM 487 OE1 GLU A 41 4.938 26.218 4.427 1.00 15.24 O ATOM 488 OE2 GLU A 41 7.019 26.351 3.731 1.00 3.30 O ATOM 0 H GLU A 41 3.723 25.668 -1.030 1.00 34.21 H new ATOM 0 HA GLU A 41 2.715 25.281 1.724 1.00 2.03 H new ATOM 0 HB2 GLU A 41 4.859 27.194 0.727 1.00 1.13 H new ATOM 0 HB3 GLU A 41 4.059 27.365 2.277 1.00 1.13 H new ATOM 0 HG2 GLU A 41 4.935 24.687 2.207 1.00 35.13 H new ATOM 0 HG3 GLU A 41 6.250 25.610 1.506 1.00 35.13 H new ATOM 495 N GLU A 42 0.856 26.777 1.088 1.00 41.22 N ATOM 496 CA GLU A 42 -0.243 27.695 0.809 1.00 64.10 C ATOM 497 C GLU A 42 -0.645 28.460 2.067 1.00 53.13 C ATOM 498 O GLU A 42 -0.601 27.923 3.175 1.00 12.33 O ATOM 499 CB GLU A 42 -1.448 26.930 0.257 1.00 50.30 C ATOM 500 CG GLU A 42 -2.337 27.767 -0.647 1.00 73.31 C ATOM 501 CD GLU A 42 -2.430 27.206 -2.053 1.00 3.03 C ATOM 502 OE1 GLU A 42 -1.448 27.338 -2.812 1.00 13.20 O ATOM 503 OE2 GLU A 42 -3.487 26.634 -2.394 1.00 35.21 O ATOM 0 H GLU A 42 0.606 25.986 1.681 1.00 41.22 H new ATOM 0 HA GLU A 42 0.097 28.412 0.061 1.00 64.10 H new ATOM 0 HB2 GLU A 42 -1.093 26.062 -0.299 1.00 50.30 H new ATOM 0 HB3 GLU A 42 -2.042 26.554 1.090 1.00 50.30 H new ATOM 0 HG2 GLU A 42 -3.336 27.825 -0.216 1.00 73.31 H new ATOM 0 HG3 GLU A 42 -1.949 28.785 -0.691 1.00 73.31 H new ATOM 510 N LYS A 43 -1.036 29.716 1.889 1.00 33.13 N ATOM 511 CA LYS A 43 -1.448 30.557 3.007 1.00 73.12 C ATOM 512 C LYS A 43 -2.945 30.843 2.952 1.00 72.33 C ATOM 513 O LYS A 43 -3.687 30.053 2.368 1.00 52.41 O ATOM 514 CB LYS A 43 -0.666 31.873 2.997 1.00 41.14 C ATOM 515 CG LYS A 43 -1.112 32.837 1.912 1.00 53.41 C ATOM 516 CD LYS A 43 -0.220 34.066 1.857 1.00 32.22 C ATOM 517 CE LYS A 43 -0.811 35.220 2.650 1.00 43.41 C ATOM 518 NZ LYS A 43 0.238 35.988 3.377 1.00 13.44 N ATOM 0 H LYS A 43 -1.077 30.176 0.979 1.00 33.13 H new ATOM 0 HA LYS A 43 -1.233 30.020 3.931 1.00 73.12 H new ATOM 0 HB2 LYS A 43 -0.773 32.357 3.968 1.00 41.14 H new ATOM 0 HB3 LYS A 43 0.394 31.655 2.865 1.00 41.14 H new ATOM 0 HG2 LYS A 43 -1.097 32.332 0.946 1.00 53.41 H new ATOM 0 HG3 LYS A 43 -2.142 33.142 2.096 1.00 53.41 H new ATOM 0 HD2 LYS A 43 0.766 33.819 2.252 1.00 32.22 H new ATOM 0 HD3 LYS A 43 -0.081 34.370 0.819 1.00 32.22 H new ATOM 0 HE2 LYS A 43 -1.348 35.887 1.975 1.00 43.41 H new ATOM 0 HE3 LYS A 43 -1.539 34.835 3.364 1.00 43.41 H new ATOM 0 HZ1 LYS A 43 -0.205 36.766 3.906 1.00 13.44 H new ATOM 0 HZ2 LYS A 43 0.733 35.358 4.039 1.00 13.44 H new ATOM 0 HZ3 LYS A 43 0.919 36.377 2.694 1.00 13.44 H new TER 532 LYS A 43