USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 262 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 6 CYS SG : rot 88:sc= 0.685 USER MOD Set 1.2: A 9 CYS SG : rot -82:sc= 0.51 USER MOD Set 1.3: A 26 CYS SG : rot -156:sc= -0.419! USER MOD Set 1.4: A 29 CYS SG : rot -135:sc= -1.18 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -152:sc= 0.363 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot -47:sc= 1.24 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -145:sc= -0.599 (180deg=-1.89!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 18 N ASP A 2 5.557 2.366 -1.133 1.00 1.00 N ATOM 19 CA ASP A 2 4.713 2.559 0.034 1.00 1.00 C ATOM 20 C ASP A 2 4.596 4.055 0.333 1.00 1.00 C ATOM 21 O ASP A 2 5.409 4.850 -0.135 1.00 1.00 O ATOM 22 CB ASP A 2 5.313 1.877 1.266 1.00 1.00 C ATOM 23 CG ASP A 2 4.316 1.088 2.117 1.00 1.00 C ATOM 24 OD1 ASP A 2 3.220 0.735 1.657 1.00 1.00 O ATOM 25 OD2 ASP A 2 4.710 0.831 3.319 1.00 1.00 O ATOM 0 HA ASP A 2 3.737 2.124 -0.181 1.00 1.00 H new ATOM 0 HB2 ASP A 2 6.104 1.202 0.940 1.00 1.00 H new ATOM 0 HB3 ASP A 2 5.781 2.637 1.892 1.00 1.00 H new ATOM 31 N ILE A 3 3.576 4.392 1.108 1.00 1.00 N ATOM 32 CA ILE A 3 3.340 5.778 1.474 1.00 1.00 C ATOM 33 C ILE A 3 3.021 5.860 2.968 1.00 1.00 C ATOM 34 O ILE A 3 2.238 5.086 3.512 1.00 1.00 O ATOM 35 CB ILE A 3 2.261 6.393 0.581 1.00 1.00 C ATOM 36 CG1 ILE A 3 2.674 6.341 -0.892 1.00 1.00 C ATOM 37 CG2 ILE A 3 1.922 7.816 1.030 1.00 1.00 C ATOM 38 CD1 ILE A 3 1.630 5.596 -1.728 1.00 1.00 C ATOM 0 H ILE A 3 2.903 3.729 1.493 1.00 1.00 H new ATOM 0 HA ILE A 3 4.237 6.373 1.306 1.00 1.00 H new ATOM 0 HB ILE A 3 1.353 5.798 0.683 1.00 1.00 H new ATOM 0 HG12 ILE A 3 2.796 7.354 -1.275 1.00 1.00 H new ATOM 0 HG13 ILE A 3 3.641 5.846 -0.985 1.00 1.00 H new ATOM 0 HG21 ILE A 3 1.152 8.230 0.378 1.00 1.00 H new ATOM 0 HG22 ILE A 3 1.556 7.796 2.056 1.00 1.00 H new ATOM 0 HG23 ILE A 3 2.816 8.437 0.976 1.00 1.00 H new ATOM 0 HD11 ILE A 3 1.947 5.573 -2.771 1.00 1.00 H new ATOM 0 HD12 ILE A 3 1.528 4.576 -1.358 1.00 1.00 H new ATOM 0 HD13 ILE A 3 0.671 6.108 -1.652 1.00 1.00 H new ATOM 50 N TYR A 4 3.656 6.831 3.629 1.00 1.00 N ATOM 51 CA TYR A 4 3.463 7.040 5.049 1.00 1.00 C ATOM 52 C TYR A 4 2.793 8.386 5.288 1.00 1.00 C ATOM 53 O TYR A 4 3.490 9.352 5.591 1.00 1.00 O ATOM 54 CB TYR A 4 4.813 6.975 5.759 1.00 1.00 C ATOM 55 CG TYR A 4 5.187 5.585 6.217 1.00 1.00 C ATOM 56 CD1 TYR A 4 4.931 4.484 5.393 1.00 1.00 C ATOM 57 CD2 TYR A 4 5.788 5.400 7.469 1.00 1.00 C ATOM 58 CE1 TYR A 4 5.277 3.196 5.818 1.00 1.00 C ATOM 59 CE2 TYR A 4 6.133 4.111 7.894 1.00 1.00 C ATOM 60 CZ TYR A 4 5.879 3.010 7.069 1.00 1.00 C ATOM 61 OH TYR A 4 6.216 1.754 7.484 1.00 1.00 O ATOM 0 H TYR A 4 4.309 7.482 3.193 1.00 1.00 H new ATOM 0 HA TYR A 4 2.817 6.259 5.450 1.00 1.00 H new ATOM 0 HB2 TYR A 4 5.586 7.348 5.087 1.00 1.00 H new ATOM 0 HB3 TYR A 4 4.793 7.640 6.622 1.00 1.00 H new ATOM 0 HD1 TYR A 4 4.466 4.628 4.429 1.00 1.00 H new ATOM 0 HD2 TYR A 4 5.985 6.250 8.105 1.00 1.00 H new ATOM 0 HE1 TYR A 4 5.080 2.346 5.182 1.00 1.00 H new ATOM 0 HE2 TYR A 4 6.595 3.967 8.859 1.00 1.00 H new ATOM 0 HH TYR A 4 6.625 1.802 8.373 1.00 1.00 H new ATOM 71 N VAL A 5 1.476 8.424 5.149 1.00 1.00 N ATOM 72 CA VAL A 5 0.739 9.660 5.354 1.00 1.00 C ATOM 73 C VAL A 5 0.398 9.805 6.839 1.00 1.00 C ATOM 74 O VAL A 5 -0.310 8.972 7.401 1.00 1.00 O ATOM 75 CB VAL A 5 -0.498 9.686 4.452 1.00 1.00 C ATOM 76 CG1 VAL A 5 -1.392 10.883 4.784 1.00 1.00 C ATOM 77 CG2 VAL A 5 -0.100 9.693 2.976 1.00 1.00 C ATOM 0 H VAL A 5 0.901 7.620 4.897 1.00 1.00 H new ATOM 0 HA VAL A 5 1.348 10.519 5.075 1.00 1.00 H new ATOM 0 HB VAL A 5 -1.070 8.777 4.640 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -2.264 10.879 4.130 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -1.717 10.817 5.822 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -0.832 11.807 4.637 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -0.997 9.712 2.357 1.00 1.00 H new ATOM 0 HG22 VAL A 5 0.504 10.576 2.766 1.00 1.00 H new ATOM 0 HG23 VAL A 5 0.478 8.797 2.751 1.00 1.00 H new ATOM 87 N CYS A 6 0.920 10.869 7.430 1.00 1.00 N ATOM 88 CA CYS A 6 0.681 11.135 8.839 1.00 1.00 C ATOM 89 C CYS A 6 -0.828 11.262 9.055 1.00 1.00 C ATOM 90 O CYS A 6 -1.554 11.681 8.154 1.00 1.00 O ATOM 91 CB CYS A 6 1.432 12.379 9.315 1.00 1.00 C ATOM 92 SG CYS A 6 1.513 12.578 11.133 1.00 1.00 S ATOM 0 H CYS A 6 1.508 11.557 6.960 1.00 1.00 H new ATOM 0 HA CYS A 6 1.064 10.309 9.437 1.00 1.00 H new ATOM 0 HB2 CYS A 6 2.448 12.346 8.922 1.00 1.00 H new ATOM 0 HB3 CYS A 6 0.954 13.261 8.888 1.00 1.00 H new ATOM 0 HG CYS A 6 2.549 11.942 11.593 1.00 1.00 H new ATOM 97 N THR A 7 -1.256 10.893 10.253 1.00 1.00 N ATOM 98 CA THR A 7 -2.666 10.961 10.598 1.00 1.00 C ATOM 99 C THR A 7 -2.914 12.081 11.609 1.00 1.00 C ATOM 100 O THR A 7 -3.956 12.113 12.263 1.00 1.00 O ATOM 101 CB THR A 7 -3.096 9.582 11.101 1.00 1.00 C ATOM 102 OG1 THR A 7 -2.103 9.238 12.065 1.00 1.00 O ATOM 103 CG2 THR A 7 -2.965 8.499 10.028 1.00 1.00 C ATOM 0 H THR A 7 -0.651 10.546 10.997 1.00 1.00 H new ATOM 0 HA THR A 7 -3.275 11.210 9.729 1.00 1.00 H new ATOM 0 HB THR A 7 -4.129 9.628 11.445 1.00 1.00 H new ATOM 0 HG1 THR A 7 -2.013 8.263 12.108 1.00 1.00 H new ATOM 0 HG21 THR A 7 -3.283 7.540 10.438 1.00 1.00 H new ATOM 0 HG22 THR A 7 -3.593 8.755 9.174 1.00 1.00 H new ATOM 0 HG23 THR A 7 -1.926 8.429 9.706 1.00 1.00 H new ATOM 111 N VAL A 8 -1.939 12.973 11.708 1.00 1.00 N ATOM 112 CA VAL A 8 -2.039 14.093 12.629 1.00 1.00 C ATOM 113 C VAL A 8 -2.159 15.394 11.832 1.00 1.00 C ATOM 114 O VAL A 8 -3.088 16.172 12.045 1.00 1.00 O ATOM 115 CB VAL A 8 -0.847 14.088 13.589 1.00 1.00 C ATOM 116 CG1 VAL A 8 -0.852 15.335 14.475 1.00 1.00 C ATOM 117 CG2 VAL A 8 -0.830 12.814 14.435 1.00 1.00 C ATOM 0 H VAL A 8 -1.076 12.943 11.166 1.00 1.00 H new ATOM 0 HA VAL A 8 -2.935 14.004 13.243 1.00 1.00 H new ATOM 0 HB VAL A 8 0.065 14.105 12.992 1.00 1.00 H new ATOM 0 HG11 VAL A 8 0.005 15.307 15.148 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -0.793 16.226 13.850 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -1.771 15.362 15.060 1.00 1.00 H new ATOM 0 HG21 VAL A 8 0.027 12.836 15.108 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -1.749 12.752 15.018 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -0.756 11.944 13.782 1.00 1.00 H new ATOM 127 N CYS A 9 -1.207 15.590 10.932 1.00 1.00 N ATOM 128 CA CYS A 9 -1.196 16.783 10.103 1.00 1.00 C ATOM 129 C CYS A 9 -1.562 16.378 8.673 1.00 1.00 C ATOM 130 O CYS A 9 -1.975 17.217 7.873 1.00 1.00 O ATOM 131 CB CYS A 9 0.153 17.502 10.165 1.00 1.00 C ATOM 132 SG CYS A 9 1.603 16.400 10.344 1.00 1.00 S ATOM 0 H CYS A 9 -0.438 14.943 10.759 1.00 1.00 H new ATOM 0 HA CYS A 9 -1.931 17.496 10.477 1.00 1.00 H new ATOM 0 HB2 CYS A 9 0.275 18.095 9.258 1.00 1.00 H new ATOM 0 HB3 CYS A 9 0.139 18.199 11.003 1.00 1.00 H new ATOM 0 HG CYS A 9 1.756 16.084 11.596 1.00 1.00 H new ATOM 137 N GLY A 10 -1.396 15.094 8.395 1.00 1.00 N ATOM 138 CA GLY A 10 -1.703 14.567 7.076 1.00 1.00 C ATOM 139 C GLY A 10 -0.456 14.548 6.190 1.00 1.00 C ATOM 140 O GLY A 10 -0.514 14.306 4.986 1.00 1.00 O ATOM 0 H GLY A 10 -1.053 14.402 9.061 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -2.104 13.557 7.168 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -2.477 15.176 6.608 1.00 1.00 H new ATOM 144 N TYR A 11 0.690 14.812 6.822 1.00 1.00 N ATOM 145 CA TYR A 11 1.959 14.833 6.123 1.00 1.00 C ATOM 146 C TYR A 11 2.005 13.708 5.100 1.00 1.00 C ATOM 147 O TYR A 11 1.395 12.666 5.335 1.00 1.00 O ATOM 148 CB TYR A 11 3.096 14.694 7.132 1.00 1.00 C ATOM 149 CG TYR A 11 4.467 14.861 6.522 1.00 1.00 C ATOM 150 CD1 TYR A 11 4.707 15.899 5.613 1.00 1.00 C ATOM 151 CD2 TYR A 11 5.497 13.978 6.865 1.00 1.00 C ATOM 152 CE1 TYR A 11 5.979 16.053 5.047 1.00 1.00 C ATOM 153 CE2 TYR A 11 6.768 14.132 6.299 1.00 1.00 C ATOM 154 CZ TYR A 11 7.009 15.170 5.390 1.00 1.00 C ATOM 155 OH TYR A 11 8.248 15.320 4.839 1.00 1.00 O ATOM 0 H TYR A 11 0.756 15.014 7.820 1.00 1.00 H new ATOM 0 HA TYR A 11 2.072 15.780 5.595 1.00 1.00 H new ATOM 0 HB2 TYR A 11 2.965 15.436 7.920 1.00 1.00 H new ATOM 0 HB3 TYR A 11 3.034 13.714 7.604 1.00 1.00 H new ATOM 0 HD1 TYR A 11 3.912 16.580 5.349 1.00 1.00 H new ATOM 0 HD2 TYR A 11 5.311 13.178 7.566 1.00 1.00 H new ATOM 0 HE1 TYR A 11 6.165 16.853 4.346 1.00 1.00 H new ATOM 0 HE2 TYR A 11 7.563 13.450 6.563 1.00 1.00 H new ATOM 0 HH TYR A 11 8.846 14.625 5.185 1.00 1.00 H new ATOM 165 N GLU A 12 2.712 13.931 4.003 1.00 1.00 N ATOM 166 CA GLU A 12 2.822 12.921 2.963 1.00 1.00 C ATOM 167 C GLU A 12 4.286 12.533 2.752 1.00 1.00 C ATOM 168 O GLU A 12 5.117 13.329 2.321 1.00 1.00 O ATOM 169 CB GLU A 12 2.189 13.408 1.658 1.00 1.00 C ATOM 170 CG GLU A 12 0.766 12.869 1.504 1.00 1.00 C ATOM 171 CD GLU A 12 0.762 11.541 0.743 1.00 1.00 C ATOM 172 OE1 GLU A 12 1.735 10.778 0.825 1.00 1.00 O ATOM 173 OE2 GLU A 12 -0.301 11.315 0.049 1.00 1.00 O ATOM 0 H GLU A 12 3.215 14.797 3.811 1.00 1.00 H new ATOM 0 HA GLU A 12 2.276 12.034 3.285 1.00 1.00 H new ATOM 0 HB2 GLU A 12 2.173 14.498 1.642 1.00 1.00 H new ATOM 0 HB3 GLU A 12 2.797 13.086 0.813 1.00 1.00 H new ATOM 0 HG2 GLU A 12 0.318 12.730 2.488 1.00 1.00 H new ATOM 0 HG3 GLU A 12 0.153 13.598 0.974 1.00 1.00 H new ATOM 181 N TYR A 13 4.587 11.272 3.070 1.00 1.00 N ATOM 182 CA TYR A 13 5.931 10.750 2.928 1.00 1.00 C ATOM 183 C TYR A 13 5.908 9.488 2.077 1.00 1.00 C ATOM 184 O TYR A 13 4.843 8.888 1.932 1.00 1.00 O ATOM 185 CB TYR A 13 6.510 10.459 4.310 1.00 1.00 C ATOM 186 CG TYR A 13 7.952 10.010 4.278 1.00 1.00 C ATOM 187 CD1 TYR A 13 8.960 10.919 3.937 1.00 1.00 C ATOM 188 CD2 TYR A 13 8.279 8.685 4.588 1.00 1.00 C ATOM 189 CE1 TYR A 13 10.296 10.503 3.905 1.00 1.00 C ATOM 190 CE2 TYR A 13 9.616 8.269 4.557 1.00 1.00 C ATOM 191 CZ TYR A 13 10.625 9.178 4.216 1.00 1.00 C ATOM 192 OH TYR A 13 11.927 8.772 4.185 1.00 1.00 O ATOM 0 H TYR A 13 3.910 10.598 3.428 1.00 1.00 H new ATOM 0 HA TYR A 13 6.561 11.487 2.431 1.00 1.00 H new ATOM 0 HB2 TYR A 13 6.431 11.356 4.924 1.00 1.00 H new ATOM 0 HB3 TYR A 13 5.909 9.688 4.792 1.00 1.00 H new ATOM 0 HD1 TYR A 13 8.707 11.942 3.699 1.00 1.00 H new ATOM 0 HD2 TYR A 13 7.501 7.984 4.851 1.00 1.00 H new ATOM 0 HE1 TYR A 13 11.073 11.204 3.640 1.00 1.00 H new ATOM 0 HE2 TYR A 13 9.869 7.247 4.796 1.00 1.00 H new ATOM 0 HH TYR A 13 12.347 9.083 3.356 1.00 1.00 H new ATOM 202 N ASP A 14 7.060 9.114 1.539 1.00 1.00 N ATOM 203 CA ASP A 14 7.146 7.925 0.708 1.00 1.00 C ATOM 204 C ASP A 14 8.362 7.100 1.133 1.00 1.00 C ATOM 205 O ASP A 14 9.472 7.268 0.634 1.00 1.00 O ATOM 206 CB ASP A 14 7.316 8.293 -0.767 1.00 1.00 C ATOM 207 CG ASP A 14 6.825 7.236 -1.758 1.00 1.00 C ATOM 208 OD1 ASP A 14 7.428 6.163 -1.898 1.00 1.00 O ATOM 209 OD2 ASP A 14 5.761 7.557 -2.413 1.00 1.00 O ATOM 0 H ASP A 14 7.941 9.613 1.662 1.00 1.00 H new ATOM 0 HA ASP A 14 6.223 7.359 0.833 1.00 1.00 H new ATOM 0 HB2 ASP A 14 6.782 9.224 -0.958 1.00 1.00 H new ATOM 0 HB3 ASP A 14 8.372 8.486 -0.958 1.00 1.00 H new ATOM 215 N PRO A 15 8.124 6.190 2.082 1.00 1.00 N ATOM 216 CA PRO A 15 9.126 5.302 2.630 1.00 1.00 C ATOM 217 C PRO A 15 10.117 4.916 1.541 1.00 1.00 C ATOM 218 O PRO A 15 9.745 4.169 0.637 1.00 1.00 O ATOM 219 CB PRO A 15 8.345 4.084 3.116 1.00 1.00 C ATOM 220 CG PRO A 15 7.047 4.800 3.654 1.00 1.00 C ATOM 221 CD PRO A 15 6.832 5.966 2.691 1.00 1.00 C ATOM 0 HA PRO A 15 9.701 5.757 3.436 1.00 1.00 H new ATOM 0 HB2 PRO A 15 8.131 3.377 2.314 1.00 1.00 H new ATOM 0 HB3 PRO A 15 8.872 3.533 3.895 1.00 1.00 H new ATOM 0 HG2 PRO A 15 6.192 4.124 3.657 1.00 1.00 H new ATOM 0 HG3 PRO A 15 7.181 5.149 4.678 1.00 1.00 H new ATOM 0 HD2 PRO A 15 6.078 5.725 1.941 1.00 1.00 H new ATOM 0 HD3 PRO A 15 6.484 6.855 3.218 1.00 1.00 H new ATOM 229 N ALA A 16 11.337 5.421 1.643 1.00 1.00 N ATOM 230 CA ALA A 16 12.358 5.117 0.654 1.00 1.00 C ATOM 231 C ALA A 16 13.597 5.971 0.926 1.00 1.00 C ATOM 232 O ALA A 16 13.913 6.876 0.155 1.00 1.00 O ATOM 233 CB ALA A 16 11.793 5.340 -0.750 1.00 1.00 C ATOM 0 H ALA A 16 11.642 6.039 2.395 1.00 1.00 H new ATOM 0 HA ALA A 16 12.657 4.071 0.722 1.00 1.00 H new ATOM 0 HB1 ALA A 16 12.559 5.112 -1.491 1.00 1.00 H new ATOM 0 HB2 ALA A 16 10.933 4.688 -0.904 1.00 1.00 H new ATOM 0 HB3 ALA A 16 11.483 6.380 -0.857 1.00 1.00 H new ATOM 239 N PHE A 17 14.266 5.655 2.025 1.00 1.00 N ATOM 240 CA PHE A 17 15.463 6.383 2.408 1.00 1.00 C ATOM 241 C PHE A 17 16.519 5.438 2.984 1.00 1.00 C ATOM 242 O PHE A 17 16.404 4.220 2.856 1.00 1.00 O ATOM 243 CB PHE A 17 15.051 7.386 3.489 1.00 1.00 C ATOM 244 CG PHE A 17 14.978 8.833 2.998 1.00 1.00 C ATOM 245 CD1 PHE A 17 14.072 9.184 2.046 1.00 1.00 C ATOM 246 CD2 PHE A 17 15.818 9.769 3.515 1.00 1.00 C ATOM 247 CE1 PHE A 17 14.006 10.527 1.591 1.00 1.00 C ATOM 248 CE2 PHE A 17 15.751 11.112 3.061 1.00 1.00 C ATOM 249 CZ PHE A 17 14.846 11.463 2.108 1.00 1.00 C ATOM 0 H PHE A 17 14.001 4.904 2.663 1.00 1.00 H new ATOM 0 HA PHE A 17 15.892 6.877 1.536 1.00 1.00 H new ATOM 0 HB2 PHE A 17 14.077 7.098 3.886 1.00 1.00 H new ATOM 0 HB3 PHE A 17 15.761 7.328 4.314 1.00 1.00 H new ATOM 0 HD1 PHE A 17 13.403 8.441 1.637 1.00 1.00 H new ATOM 0 HD2 PHE A 17 16.537 9.490 4.272 1.00 1.00 H new ATOM 0 HE1 PHE A 17 13.288 10.806 0.834 1.00 1.00 H new ATOM 0 HE2 PHE A 17 16.418 11.855 3.472 1.00 1.00 H new ATOM 0 HZ PHE A 17 14.795 12.485 1.762 1.00 1.00 H new ATOM 259 N GLU A 18 17.526 6.034 3.606 1.00 1.00 N ATOM 260 CA GLU A 18 18.601 5.261 4.202 1.00 1.00 C ATOM 261 C GLU A 18 18.666 5.514 5.709 1.00 1.00 C ATOM 262 O GLU A 18 18.632 4.573 6.502 1.00 1.00 O ATOM 263 CB GLU A 18 19.941 5.579 3.535 1.00 1.00 C ATOM 264 CG GLU A 18 20.896 4.388 3.624 1.00 1.00 C ATOM 265 CD GLU A 18 22.336 4.854 3.848 1.00 1.00 C ATOM 266 OE1 GLU A 18 22.557 5.933 4.418 1.00 1.00 O ATOM 267 OE2 GLU A 18 23.244 4.050 3.408 1.00 1.00 O ATOM 0 H GLU A 18 17.619 7.044 3.710 1.00 1.00 H new ATOM 0 HA GLU A 18 18.393 4.203 4.040 1.00 1.00 H new ATOM 0 HB2 GLU A 18 19.777 5.841 2.490 1.00 1.00 H new ATOM 0 HB3 GLU A 18 20.392 6.448 4.014 1.00 1.00 H new ATOM 0 HG2 GLU A 18 20.591 3.733 4.440 1.00 1.00 H new ATOM 0 HG3 GLU A 18 20.838 3.802 2.707 1.00 1.00 H new ATOM 275 N ASP A 19 18.757 6.788 6.060 1.00 1.00 N ATOM 276 CA ASP A 19 18.827 7.176 7.459 1.00 1.00 C ATOM 277 C ASP A 19 17.418 7.162 8.057 1.00 1.00 C ATOM 278 O ASP A 19 16.651 8.105 7.870 1.00 1.00 O ATOM 279 CB ASP A 19 19.389 8.591 7.610 1.00 1.00 C ATOM 280 CG ASP A 19 20.437 8.754 8.713 1.00 1.00 C ATOM 281 OD1 ASP A 19 20.269 8.249 9.833 1.00 1.00 O ATOM 282 OD2 ASP A 19 21.476 9.443 8.381 1.00 1.00 O ATOM 0 H ASP A 19 18.784 7.565 5.400 1.00 1.00 H new ATOM 0 HA ASP A 19 19.480 6.471 7.973 1.00 1.00 H new ATOM 0 HB2 ASP A 19 19.832 8.894 6.661 1.00 1.00 H new ATOM 0 HB3 ASP A 19 18.564 9.275 7.809 1.00 1.00 H new ATOM 288 N LEU A 20 17.122 6.082 8.766 1.00 1.00 N ATOM 289 CA LEU A 20 15.820 5.932 9.393 1.00 1.00 C ATOM 290 C LEU A 20 16.004 5.425 10.824 1.00 1.00 C ATOM 291 O LEU A 20 15.902 4.234 11.113 1.00 1.00 O ATOM 292 CB LEU A 20 14.913 5.046 8.538 1.00 1.00 C ATOM 293 CG LEU A 20 13.414 5.141 8.832 1.00 1.00 C ATOM 294 CD1 LEU A 20 12.591 4.910 7.562 1.00 1.00 C ATOM 295 CD2 LEU A 20 13.013 4.183 9.956 1.00 1.00 C ATOM 0 H LEU A 20 17.762 5.303 8.920 1.00 1.00 H new ATOM 0 HA LEU A 20 15.315 6.896 9.459 1.00 1.00 H new ATOM 0 HB2 LEU A 20 15.075 5.299 7.490 1.00 1.00 H new ATOM 0 HB3 LEU A 20 15.224 4.009 8.668 1.00 1.00 H new ATOM 0 HG LEU A 20 13.197 6.152 9.178 1.00 1.00 H new ATOM 0 HD11 LEU A 20 11.529 4.983 7.798 1.00 1.00 H new ATOM 0 HD12 LEU A 20 12.850 5.664 6.819 1.00 1.00 H new ATOM 0 HD13 LEU A 20 12.807 3.919 7.164 1.00 1.00 H new ATOM 0 HD21 LEU A 20 11.943 4.271 10.145 1.00 1.00 H new ATOM 0 HD22 LEU A 20 13.247 3.160 9.663 1.00 1.00 H new ATOM 0 HD23 LEU A 20 13.563 4.435 10.863 1.00 1.00 H new ATOM 307 N PRO A 21 16.281 6.369 11.727 1.00 1.00 N ATOM 308 CA PRO A 21 16.492 6.115 13.136 1.00 1.00 C ATOM 309 C PRO A 21 15.363 5.247 13.672 1.00 1.00 C ATOM 310 O PRO A 21 14.396 5.016 12.947 1.00 1.00 O ATOM 311 CB PRO A 21 16.479 7.496 13.789 1.00 1.00 C ATOM 312 CG PRO A 21 17.077 8.389 12.651 1.00 1.00 C ATOM 313 CD PRO A 21 16.408 7.778 11.421 1.00 1.00 C ATOM 0 HA PRO A 21 17.423 5.586 13.338 1.00 1.00 H new ATOM 0 HB2 PRO A 21 15.472 7.808 14.068 1.00 1.00 H new ATOM 0 HB3 PRO A 21 17.085 7.527 14.695 1.00 1.00 H new ATOM 0 HG2 PRO A 21 16.825 9.442 12.777 1.00 1.00 H new ATOM 0 HG3 PRO A 21 18.164 8.325 12.604 1.00 1.00 H new ATOM 0 HD2 PRO A 21 15.434 8.231 11.235 1.00 1.00 H new ATOM 0 HD3 PRO A 21 17.009 7.935 10.525 1.00 1.00 H new ATOM 321 N ASP A 22 15.501 4.789 14.907 1.00 1.00 N ATOM 322 CA ASP A 22 14.482 3.949 15.513 1.00 1.00 C ATOM 323 C ASP A 22 13.542 4.821 16.349 1.00 1.00 C ATOM 324 O ASP A 22 13.106 4.413 17.425 1.00 1.00 O ATOM 325 CB ASP A 22 15.107 2.905 16.440 1.00 1.00 C ATOM 326 CG ASP A 22 16.341 3.378 17.209 1.00 1.00 C ATOM 327 OD1 ASP A 22 16.370 4.497 17.744 1.00 1.00 O ATOM 328 OD2 ASP A 22 17.317 2.535 17.249 1.00 1.00 O ATOM 0 H ASP A 22 16.304 4.984 15.505 1.00 1.00 H new ATOM 0 HA ASP A 22 13.942 3.442 14.713 1.00 1.00 H new ATOM 0 HB2 ASP A 22 14.353 2.581 17.157 1.00 1.00 H new ATOM 0 HB3 ASP A 22 15.380 2.032 15.847 1.00 1.00 H new ATOM 334 N ASP A 23 13.258 6.003 15.823 1.00 1.00 N ATOM 335 CA ASP A 23 12.378 6.934 16.508 1.00 1.00 C ATOM 336 C ASP A 23 12.096 8.128 15.594 1.00 1.00 C ATOM 337 O ASP A 23 12.238 9.278 16.008 1.00 1.00 O ATOM 338 CB ASP A 23 13.024 7.461 17.790 1.00 1.00 C ATOM 339 CG ASP A 23 14.544 7.626 17.728 1.00 1.00 C ATOM 340 OD1 ASP A 23 15.291 6.930 18.433 1.00 1.00 O ATOM 341 OD2 ASP A 23 14.962 8.525 16.902 1.00 1.00 O ATOM 0 H ASP A 23 13.622 6.337 14.931 1.00 1.00 H new ATOM 0 HA ASP A 23 11.458 6.406 16.759 1.00 1.00 H new ATOM 0 HB2 ASP A 23 12.579 8.426 18.033 1.00 1.00 H new ATOM 0 HB3 ASP A 23 12.780 6.782 18.607 1.00 1.00 H new ATOM 347 N TRP A 24 11.703 7.815 14.368 1.00 1.00 N ATOM 348 CA TRP A 24 11.400 8.848 13.392 1.00 1.00 C ATOM 349 C TRP A 24 10.172 9.617 13.882 1.00 1.00 C ATOM 350 O TRP A 24 9.213 9.018 14.367 1.00 1.00 O ATOM 351 CB TRP A 24 11.212 8.248 11.997 1.00 1.00 C ATOM 352 CG TRP A 24 11.459 9.236 10.856 1.00 1.00 C ATOM 353 CD1 TRP A 24 12.551 9.981 10.631 1.00 1.00 C ATOM 354 CD2 TRP A 24 10.547 9.558 9.785 1.00 1.00 C ATOM 355 NE1 TRP A 24 12.409 10.755 9.499 1.00 1.00 N ATOM 356 CE2 TRP A 24 11.152 10.491 8.968 1.00 1.00 C ATOM 357 CE3 TRP A 24 9.254 9.077 9.516 1.00 1.00 C ATOM 358 CZ2 TRP A 24 10.539 11.022 7.827 1.00 1.00 C ATOM 359 CZ3 TRP A 24 8.654 9.618 8.373 1.00 1.00 C ATOM 360 CH2 TRP A 24 9.249 10.558 7.539 1.00 1.00 C ATOM 0 H TRP A 24 11.587 6.860 14.028 1.00 1.00 H new ATOM 0 HA TRP A 24 12.233 9.545 13.299 1.00 1.00 H new ATOM 0 HB2 TRP A 24 11.888 7.401 11.883 1.00 1.00 H new ATOM 0 HB3 TRP A 24 10.197 7.859 11.914 1.00 1.00 H new ATOM 0 HD1 TRP A 24 13.431 9.975 11.257 1.00 1.00 H new ATOM 0 HE1 TRP A 24 13.100 11.403 9.120 1.00 1.00 H new ATOM 0 HE3 TRP A 24 8.762 8.347 10.142 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 11.034 11.751 7.202 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 7.659 9.282 8.121 1.00 1.00 H new ATOM 0 HH2 TRP A 24 8.719 10.928 6.674 1.00 1.00 H new ATOM 371 N ALA A 25 10.240 10.932 13.740 1.00 1.00 N ATOM 372 CA ALA A 25 9.145 11.788 14.162 1.00 1.00 C ATOM 373 C ALA A 25 8.765 12.727 13.014 1.00 1.00 C ATOM 374 O ALA A 25 9.637 13.275 12.341 1.00 1.00 O ATOM 375 CB ALA A 25 9.549 12.549 15.426 1.00 1.00 C ATOM 0 H ALA A 25 11.037 11.426 13.338 1.00 1.00 H new ATOM 0 HA ALA A 25 8.266 11.192 14.407 1.00 1.00 H new ATOM 0 HB1 ALA A 25 8.727 13.191 15.742 1.00 1.00 H new ATOM 0 HB2 ALA A 25 9.781 11.839 16.220 1.00 1.00 H new ATOM 0 HB3 ALA A 25 10.427 13.160 15.218 1.00 1.00 H new ATOM 381 N CYS A 26 7.463 12.883 12.826 1.00 1.00 N ATOM 382 CA CYS A 26 6.957 13.746 11.773 1.00 1.00 C ATOM 383 C CYS A 26 7.658 15.101 11.883 1.00 1.00 C ATOM 384 O CYS A 26 7.786 15.684 12.956 1.00 1.00 O ATOM 385 CB CYS A 26 5.435 13.884 11.836 1.00 1.00 C ATOM 386 SG CYS A 26 4.686 14.787 10.432 1.00 1.00 S ATOM 0 H CYS A 26 6.743 12.426 13.386 1.00 1.00 H new ATOM 0 HA CYS A 26 7.175 13.303 10.801 1.00 1.00 H new ATOM 0 HB2 CYS A 26 4.996 12.888 11.884 1.00 1.00 H new ATOM 0 HB3 CYS A 26 5.169 14.395 12.761 1.00 1.00 H new ATOM 0 HG CYS A 26 3.537 15.276 10.794 1.00 1.00 H new ATOM 391 N PRO A 27 8.116 15.594 10.729 1.00 1.00 N ATOM 392 CA PRO A 27 8.807 16.859 10.600 1.00 1.00 C ATOM 393 C PRO A 27 7.818 18.002 10.773 1.00 1.00 C ATOM 394 O PRO A 27 8.229 19.159 10.705 1.00 1.00 O ATOM 395 CB PRO A 27 9.388 16.845 9.187 1.00 1.00 C ATOM 396 CG PRO A 27 8.273 16.020 8.413 1.00 1.00 C ATOM 397 CD PRO A 27 7.983 14.934 9.448 1.00 1.00 C ATOM 0 HA PRO A 27 9.585 16.996 11.351 1.00 1.00 H new ATOM 0 HB2 PRO A 27 9.514 17.849 8.782 1.00 1.00 H new ATOM 0 HB3 PRO A 27 10.363 16.360 9.146 1.00 1.00 H new ATOM 0 HG2 PRO A 27 7.394 16.622 8.182 1.00 1.00 H new ATOM 0 HG3 PRO A 27 8.636 15.611 7.470 1.00 1.00 H new ATOM 0 HD2 PRO A 27 6.982 14.522 9.318 1.00 1.00 H new ATOM 0 HD3 PRO A 27 8.684 14.104 9.357 1.00 1.00 H new ATOM 405 N VAL A 28 6.554 17.666 10.987 1.00 1.00 N ATOM 406 CA VAL A 28 5.529 18.681 11.163 1.00 1.00 C ATOM 407 C VAL A 28 4.988 18.611 12.593 1.00 1.00 C ATOM 408 O VAL A 28 5.546 19.223 13.502 1.00 1.00 O ATOM 409 CB VAL A 28 4.440 18.514 10.102 1.00 1.00 C ATOM 410 CG1 VAL A 28 3.381 19.611 10.228 1.00 1.00 C ATOM 411 CG2 VAL A 28 5.043 18.493 8.696 1.00 1.00 C ATOM 0 H VAL A 28 6.217 16.705 11.042 1.00 1.00 H new ATOM 0 HA VAL A 28 5.949 19.677 11.023 1.00 1.00 H new ATOM 0 HB VAL A 28 3.951 17.554 10.271 1.00 1.00 H new ATOM 0 HG11 VAL A 28 2.618 19.470 9.462 1.00 1.00 H new ATOM 0 HG12 VAL A 28 2.919 19.560 11.214 1.00 1.00 H new ATOM 0 HG13 VAL A 28 3.850 20.586 10.097 1.00 1.00 H new ATOM 0 HG21 VAL A 28 4.247 18.373 7.961 1.00 1.00 H new ATOM 0 HG22 VAL A 28 5.569 19.430 8.512 1.00 1.00 H new ATOM 0 HG23 VAL A 28 5.742 17.661 8.612 1.00 1.00 H new ATOM 421 N CYS A 29 3.909 17.858 12.746 1.00 1.00 N ATOM 422 CA CYS A 29 3.286 17.700 14.049 1.00 1.00 C ATOM 423 C CYS A 29 4.382 17.387 15.070 1.00 1.00 C ATOM 424 O CYS A 29 4.406 17.964 16.156 1.00 1.00 O ATOM 425 CB CYS A 29 2.200 16.622 14.030 1.00 1.00 C ATOM 426 SG CYS A 29 2.733 15.007 13.354 1.00 1.00 S ATOM 0 H CYS A 29 3.450 17.351 11.989 1.00 1.00 H new ATOM 0 HA CYS A 29 2.783 18.625 14.329 1.00 1.00 H new ATOM 0 HB2 CYS A 29 1.838 16.473 15.047 1.00 1.00 H new ATOM 0 HB3 CYS A 29 1.357 16.986 13.442 1.00 1.00 H new ATOM 0 HG CYS A 29 1.826 14.557 12.539 1.00 1.00 H new ATOM 431 N GLY A 30 5.263 16.475 14.685 1.00 1.00 N ATOM 432 CA GLY A 30 6.357 16.079 15.554 1.00 1.00 C ATOM 433 C GLY A 30 6.076 14.726 16.210 1.00 1.00 C ATOM 434 O GLY A 30 6.936 14.172 16.893 1.00 1.00 O ATOM 0 H GLY A 30 5.241 15.999 13.783 1.00 1.00 H new ATOM 0 HA2 GLY A 30 7.281 16.023 14.978 1.00 1.00 H new ATOM 0 HA3 GLY A 30 6.507 16.836 16.324 1.00 1.00 H new ATOM 438 N ALA A 31 4.867 14.233 15.980 1.00 1.00 N ATOM 439 CA ALA A 31 4.462 12.955 16.540 1.00 1.00 C ATOM 440 C ALA A 31 5.434 11.869 16.077 1.00 1.00 C ATOM 441 O ALA A 31 6.195 12.073 15.133 1.00 1.00 O ATOM 442 CB ALA A 31 3.017 12.655 16.134 1.00 1.00 C ATOM 0 H ALA A 31 4.156 14.696 15.414 1.00 1.00 H new ATOM 0 HA ALA A 31 4.496 12.985 17.629 1.00 1.00 H new ATOM 0 HB1 ALA A 31 2.713 11.696 16.554 1.00 1.00 H new ATOM 0 HB2 ALA A 31 2.362 13.441 16.511 1.00 1.00 H new ATOM 0 HB3 ALA A 31 2.945 12.614 15.047 1.00 1.00 H new ATOM 448 N SER A 32 5.377 10.737 16.765 1.00 1.00 N ATOM 449 CA SER A 32 6.244 9.618 16.436 1.00 1.00 C ATOM 450 C SER A 32 5.667 8.838 15.254 1.00 1.00 C ATOM 451 O SER A 32 4.583 9.157 14.765 1.00 1.00 O ATOM 452 CB SER A 32 6.431 8.694 17.642 1.00 1.00 C ATOM 453 OG SER A 32 5.271 7.906 17.895 1.00 1.00 O ATOM 0 H SER A 32 4.745 10.571 17.548 1.00 1.00 H new ATOM 0 HA SER A 32 7.222 10.013 16.159 1.00 1.00 H new ATOM 0 HB2 SER A 32 7.284 8.038 17.468 1.00 1.00 H new ATOM 0 HB3 SER A 32 6.663 9.291 18.524 1.00 1.00 H new ATOM 0 HG SER A 32 5.431 7.329 18.671 1.00 1.00 H new ATOM 459 N LYS A 33 6.414 7.831 14.829 1.00 1.00 N ATOM 460 CA LYS A 33 5.989 7.003 13.713 1.00 1.00 C ATOM 461 C LYS A 33 5.011 5.939 14.216 1.00 1.00 C ATOM 462 O LYS A 33 5.176 4.753 13.931 1.00 1.00 O ATOM 463 CB LYS A 33 7.203 6.424 12.982 1.00 1.00 C ATOM 464 CG LYS A 33 7.906 5.367 13.836 1.00 1.00 C ATOM 465 CD LYS A 33 9.188 5.928 14.456 1.00 1.00 C ATOM 466 CE LYS A 33 10.134 4.799 14.872 1.00 1.00 C ATOM 467 NZ LYS A 33 9.972 4.490 16.310 1.00 1.00 N ATOM 0 H LYS A 33 7.311 7.569 15.237 1.00 1.00 H new ATOM 0 HA LYS A 33 5.457 7.603 12.975 1.00 1.00 H new ATOM 0 HB2 LYS A 33 6.886 5.981 12.038 1.00 1.00 H new ATOM 0 HB3 LYS A 33 7.902 7.225 12.740 1.00 1.00 H new ATOM 0 HG2 LYS A 33 7.235 5.026 14.625 1.00 1.00 H new ATOM 0 HG3 LYS A 33 8.144 4.498 13.223 1.00 1.00 H new ATOM 0 HD2 LYS A 33 9.687 6.581 13.740 1.00 1.00 H new ATOM 0 HD3 LYS A 33 8.940 6.538 15.324 1.00 1.00 H new ATOM 0 HE2 LYS A 33 9.930 3.908 14.278 1.00 1.00 H new ATOM 0 HE3 LYS A 33 11.165 5.088 14.670 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 10.893 4.226 16.714 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 9.603 5.327 16.805 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 9.306 3.699 16.422 1.00 1.00 H new ATOM 480 N ASP A 34 4.013 6.400 14.955 1.00 1.00 N ATOM 481 CA ASP A 34 3.009 5.503 15.500 1.00 1.00 C ATOM 482 C ASP A 34 1.649 5.831 14.879 1.00 1.00 C ATOM 483 O ASP A 34 0.899 4.929 14.508 1.00 1.00 O ATOM 484 CB ASP A 34 2.888 5.668 17.017 1.00 1.00 C ATOM 485 CG ASP A 34 1.915 4.703 17.697 1.00 1.00 C ATOM 486 OD1 ASP A 34 1.717 3.568 17.239 1.00 1.00 O ATOM 487 OD2 ASP A 34 1.339 5.164 18.755 1.00 1.00 O ATOM 0 H ASP A 34 3.878 7.384 15.189 1.00 1.00 H new ATOM 0 HA ASP A 34 3.310 4.481 15.271 1.00 1.00 H new ATOM 0 HB2 ASP A 34 3.875 5.538 17.461 1.00 1.00 H new ATOM 0 HB3 ASP A 34 2.573 6.689 17.232 1.00 1.00 H new ATOM 493 N ALA A 35 1.372 7.123 14.786 1.00 1.00 N ATOM 494 CA ALA A 35 0.116 7.579 14.216 1.00 1.00 C ATOM 495 C ALA A 35 0.111 7.299 12.713 1.00 1.00 C ATOM 496 O ALA A 35 -0.951 7.157 12.108 1.00 1.00 O ATOM 497 CB ALA A 35 -0.078 9.064 14.534 1.00 1.00 C ATOM 0 H ALA A 35 1.996 7.868 15.096 1.00 1.00 H new ATOM 0 HA ALA A 35 -0.723 7.039 14.654 1.00 1.00 H new ATOM 0 HB1 ALA A 35 -1.020 9.408 14.107 1.00 1.00 H new ATOM 0 HB2 ALA A 35 -0.097 9.205 15.615 1.00 1.00 H new ATOM 0 HB3 ALA A 35 0.745 9.638 14.107 1.00 1.00 H new ATOM 503 N PHE A 36 1.309 7.227 12.153 1.00 1.00 N ATOM 504 CA PHE A 36 1.456 6.966 10.731 1.00 1.00 C ATOM 505 C PHE A 36 0.932 5.574 10.371 1.00 1.00 C ATOM 506 O PHE A 36 1.237 4.596 11.053 1.00 1.00 O ATOM 507 CB PHE A 36 2.952 7.031 10.416 1.00 1.00 C ATOM 508 CG PHE A 36 3.507 8.453 10.320 1.00 1.00 C ATOM 509 CD1 PHE A 36 3.899 9.108 11.446 1.00 1.00 C ATOM 510 CD2 PHE A 36 3.608 9.064 9.110 1.00 1.00 C ATOM 511 CE1 PHE A 36 4.412 10.428 11.358 1.00 1.00 C ATOM 512 CE2 PHE A 36 4.122 10.384 9.020 1.00 1.00 C ATOM 513 CZ PHE A 36 4.514 11.038 10.147 1.00 1.00 C ATOM 0 H PHE A 36 2.187 7.345 12.658 1.00 1.00 H new ATOM 0 HA PHE A 36 0.887 7.698 10.158 1.00 1.00 H new ATOM 0 HB2 PHE A 36 3.499 6.490 11.188 1.00 1.00 H new ATOM 0 HB3 PHE A 36 3.137 6.516 9.474 1.00 1.00 H new ATOM 0 HD1 PHE A 36 3.820 8.623 12.408 1.00 1.00 H new ATOM 0 HD2 PHE A 36 3.297 8.544 8.216 1.00 1.00 H new ATOM 0 HE1 PHE A 36 4.721 10.948 12.253 1.00 1.00 H new ATOM 0 HE2 PHE A 36 4.202 10.869 8.058 1.00 1.00 H new ATOM 0 HZ PHE A 36 4.906 12.042 10.080 1.00 1.00 H new ATOM 523 N GLU A 37 0.150 5.529 9.302 1.00 1.00 N ATOM 524 CA GLU A 37 -0.420 4.272 8.844 1.00 1.00 C ATOM 525 C GLU A 37 -0.473 4.239 7.316 1.00 1.00 C ATOM 526 O GLU A 37 -0.922 5.196 6.686 1.00 1.00 O ATOM 527 CB GLU A 37 -1.809 4.049 9.446 1.00 1.00 C ATOM 528 CG GLU A 37 -2.015 2.580 9.817 1.00 1.00 C ATOM 529 CD GLU A 37 -3.504 2.234 9.879 1.00 1.00 C ATOM 530 OE1 GLU A 37 -4.016 1.890 10.955 1.00 1.00 O ATOM 531 OE2 GLU A 37 -4.134 2.333 8.758 1.00 1.00 O ATOM 0 H GLU A 37 -0.102 6.342 8.740 1.00 1.00 H new ATOM 0 HA GLU A 37 0.222 3.459 9.183 1.00 1.00 H new ATOM 0 HB2 GLU A 37 -1.930 4.672 10.332 1.00 1.00 H new ATOM 0 HB3 GLU A 37 -2.573 4.358 8.732 1.00 1.00 H new ATOM 0 HG2 GLU A 37 -1.520 1.943 9.084 1.00 1.00 H new ATOM 0 HG3 GLU A 37 -1.550 2.376 10.782 1.00 1.00 H new ATOM 539 N LYS A 38 -0.007 3.129 6.763 1.00 1.00 N ATOM 540 CA LYS A 38 0.004 2.959 5.320 1.00 1.00 C ATOM 541 C LYS A 38 -1.403 3.205 4.771 1.00 1.00 C ATOM 542 O LYS A 38 -2.388 2.745 5.349 1.00 1.00 O ATOM 543 CB LYS A 38 0.580 1.592 4.946 1.00 1.00 C ATOM 544 CG LYS A 38 0.844 1.501 3.442 1.00 1.00 C ATOM 545 CD LYS A 38 -0.419 1.080 2.688 1.00 1.00 C ATOM 546 CE LYS A 38 -0.395 -0.417 2.372 1.00 1.00 C ATOM 547 NZ LYS A 38 0.131 -0.651 1.009 1.00 1.00 N ATOM 0 H LYS A 38 0.366 2.338 7.288 1.00 1.00 H new ATOM 0 HA LYS A 38 0.661 3.694 4.855 1.00 1.00 H new ATOM 0 HB2 LYS A 38 1.508 1.422 5.493 1.00 1.00 H new ATOM 0 HB3 LYS A 38 -0.114 0.807 5.245 1.00 1.00 H new ATOM 0 HG2 LYS A 38 1.189 2.466 3.071 1.00 1.00 H new ATOM 0 HG3 LYS A 38 1.642 0.783 3.252 1.00 1.00 H new ATOM 0 HD2 LYS A 38 -1.299 1.315 3.286 1.00 1.00 H new ATOM 0 HD3 LYS A 38 -0.501 1.650 1.762 1.00 1.00 H new ATOM 0 HE2 LYS A 38 0.224 -0.939 3.102 1.00 1.00 H new ATOM 0 HE3 LYS A 38 -1.401 -0.828 2.455 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 0.140 -1.672 0.811 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 -0.476 -0.169 0.315 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 1.099 -0.276 0.941 1.00 1.00 H new ATOM 560 N GLN A 39 -1.453 3.927 3.662 1.00 1.00 N ATOM 561 CA GLN A 39 -2.724 4.239 3.029 1.00 1.00 C ATOM 562 C GLN A 39 -2.669 3.903 1.537 1.00 1.00 C ATOM 563 O GLN A 39 -1.603 3.603 1.003 1.00 1.00 O ATOM 564 CB GLN A 39 -3.100 5.706 3.248 1.00 1.00 C ATOM 565 CG GLN A 39 -4.543 5.834 3.738 1.00 1.00 C ATOM 566 CD GLN A 39 -4.841 7.263 4.198 1.00 1.00 C ATOM 567 OE1 GLN A 39 -5.376 8.079 3.466 1.00 1.00 O ATOM 568 NE2 GLN A 39 -4.467 7.518 5.447 1.00 1.00 N ATOM 0 H GLN A 39 -0.635 4.305 3.185 1.00 1.00 H new ATOM 0 HA GLN A 39 -3.499 3.627 3.491 1.00 1.00 H new ATOM 0 HB2 GLN A 39 -2.424 6.154 3.976 1.00 1.00 H new ATOM 0 HB3 GLN A 39 -2.978 6.259 2.317 1.00 1.00 H new ATOM 0 HG2 GLN A 39 -5.229 5.555 2.938 1.00 1.00 H new ATOM 0 HG3 GLN A 39 -4.714 5.140 4.561 1.00 1.00 H new ATOM 0 HE21 GLN A 39 -4.024 6.789 6.006 1.00 1.00 H new ATOM 0 HE22 GLN A 39 -4.623 8.443 5.847 1.00 1.00 H new