USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=11 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 72:sc= -1.28 USER MOD Set 1.2: A 9 CYS SG : rot -94:sc= 1.23 USER MOD Set 1.3: A 26 CYS SG : rot -140:sc= -2.98 USER MOD Set 1.4: A 29 CYS SG : rot 170:sc= -1.33 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -81:sc= 0.358 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.111) USER MOD Single : A 38 LYS NZ :NH3+ -161:sc= -0.033 (180deg=-0.558) USER MOD Single : A 39 GLN : amide:sc= -0.315 X(o=-0.31,f=0) USER MOD ----------------------------------------------------------------- ATOM 18 N ASP A 2 4.335 1.340 -1.086 1.00 1.00 N ATOM 19 CA ASP A 2 3.703 1.617 0.193 1.00 1.00 C ATOM 20 C ASP A 2 3.782 3.117 0.483 1.00 1.00 C ATOM 21 O ASP A 2 4.636 3.815 -0.063 1.00 1.00 O ATOM 22 CB ASP A 2 4.411 0.878 1.329 1.00 1.00 C ATOM 23 CG ASP A 2 5.927 0.747 1.168 1.00 1.00 C ATOM 24 OD1 ASP A 2 6.561 1.518 0.433 1.00 1.00 O ATOM 25 OD2 ASP A 2 6.467 -0.209 1.848 1.00 1.00 O ATOM 0 HA ASP A 2 2.667 1.283 0.136 1.00 1.00 H new ATOM 0 HB2 ASP A 2 4.203 1.397 2.265 1.00 1.00 H new ATOM 0 HB3 ASP A 2 3.982 -0.120 1.416 1.00 1.00 H new ATOM 31 N ILE A 3 2.881 3.570 1.343 1.00 1.00 N ATOM 32 CA ILE A 3 2.838 4.975 1.712 1.00 1.00 C ATOM 33 C ILE A 3 2.622 5.094 3.221 1.00 1.00 C ATOM 34 O ILE A 3 1.893 4.322 3.840 1.00 1.00 O ATOM 35 CB ILE A 3 1.790 5.715 0.880 1.00 1.00 C ATOM 36 CG1 ILE A 3 2.194 5.766 -0.595 1.00 1.00 C ATOM 37 CG2 ILE A 3 1.524 7.111 1.449 1.00 1.00 C ATOM 38 CD1 ILE A 3 1.034 6.250 -1.467 1.00 1.00 C ATOM 0 H ILE A 3 2.175 2.989 1.795 1.00 1.00 H new ATOM 0 HA ILE A 3 3.789 5.458 1.487 1.00 1.00 H new ATOM 0 HB ILE A 3 0.855 5.159 0.938 1.00 1.00 H new ATOM 0 HG12 ILE A 3 3.048 6.432 -0.719 1.00 1.00 H new ATOM 0 HG13 ILE A 3 2.511 4.776 -0.923 1.00 1.00 H new ATOM 0 HG21 ILE A 3 0.775 7.616 0.839 1.00 1.00 H new ATOM 0 HG22 ILE A 3 1.159 7.023 2.472 1.00 1.00 H new ATOM 0 HG23 ILE A 3 2.448 7.689 1.441 1.00 1.00 H new ATOM 0 HD11 ILE A 3 1.349 6.276 -2.510 1.00 1.00 H new ATOM 0 HD12 ILE A 3 0.190 5.569 -1.360 1.00 1.00 H new ATOM 0 HD13 ILE A 3 0.735 7.250 -1.153 1.00 1.00 H new ATOM 50 N TYR A 4 3.282 6.096 3.808 1.00 1.00 N ATOM 51 CA TYR A 4 3.184 6.341 5.232 1.00 1.00 C ATOM 52 C TYR A 4 2.741 7.778 5.479 1.00 1.00 C ATOM 53 O TYR A 4 3.598 8.644 5.640 1.00 1.00 O ATOM 54 CB TYR A 4 4.536 6.073 5.888 1.00 1.00 C ATOM 55 CG TYR A 4 4.987 4.637 5.772 1.00 1.00 C ATOM 56 CD1 TYR A 4 4.255 3.621 6.398 1.00 1.00 C ATOM 57 CD2 TYR A 4 6.139 4.321 5.041 1.00 1.00 C ATOM 58 CE1 TYR A 4 4.672 2.290 6.291 1.00 1.00 C ATOM 59 CE2 TYR A 4 6.556 2.988 4.934 1.00 1.00 C ATOM 60 CZ TYR A 4 5.823 1.973 5.559 1.00 1.00 C ATOM 61 OH TYR A 4 6.229 0.675 5.453 1.00 1.00 O ATOM 0 H TYR A 4 3.889 6.747 3.310 1.00 1.00 H new ATOM 0 HA TYR A 4 2.443 5.672 5.670 1.00 1.00 H new ATOM 0 HB2 TYR A 4 5.286 6.719 5.433 1.00 1.00 H new ATOM 0 HB3 TYR A 4 4.480 6.344 6.942 1.00 1.00 H new ATOM 0 HD1 TYR A 4 3.368 3.865 6.964 1.00 1.00 H new ATOM 0 HD2 TYR A 4 6.706 5.105 4.560 1.00 1.00 H new ATOM 0 HE1 TYR A 4 4.106 1.507 6.773 1.00 1.00 H new ATOM 0 HE2 TYR A 4 7.443 2.744 4.369 1.00 1.00 H new ATOM 0 HH TYR A 4 7.044 0.630 4.910 1.00 1.00 H new ATOM 71 N VAL A 5 1.435 7.999 5.504 1.00 1.00 N ATOM 72 CA VAL A 5 0.907 9.332 5.732 1.00 1.00 C ATOM 73 C VAL A 5 0.505 9.474 7.201 1.00 1.00 C ATOM 74 O VAL A 5 -0.342 8.728 7.691 1.00 1.00 O ATOM 75 CB VAL A 5 -0.248 9.610 4.767 1.00 1.00 C ATOM 76 CG1 VAL A 5 -0.943 10.930 5.109 1.00 1.00 C ATOM 77 CG2 VAL A 5 0.236 9.605 3.317 1.00 1.00 C ATOM 0 H VAL A 5 0.727 7.277 5.370 1.00 1.00 H new ATOM 0 HA VAL A 5 1.670 10.084 5.530 1.00 1.00 H new ATOM 0 HB VAL A 5 -0.978 8.808 4.879 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -1.760 11.103 4.408 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -1.339 10.880 6.123 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -0.226 11.748 5.040 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -0.604 9.805 2.652 1.00 1.00 H new ATOM 0 HG22 VAL A 5 0.995 10.376 3.184 1.00 1.00 H new ATOM 0 HG23 VAL A 5 0.663 8.631 3.079 1.00 1.00 H new ATOM 87 N CYS A 6 1.134 10.434 7.864 1.00 1.00 N ATOM 88 CA CYS A 6 0.853 10.680 9.268 1.00 1.00 C ATOM 89 C CYS A 6 -0.662 10.812 9.439 1.00 1.00 C ATOM 90 O CYS A 6 -1.358 11.246 8.522 1.00 1.00 O ATOM 91 CB CYS A 6 1.595 11.914 9.784 1.00 1.00 C ATOM 92 SG CYS A 6 1.484 12.176 11.592 1.00 1.00 S ATOM 0 H CYS A 6 1.837 11.050 7.455 1.00 1.00 H new ATOM 0 HA CYS A 6 1.213 9.843 9.866 1.00 1.00 H new ATOM 0 HB2 CYS A 6 2.646 11.831 9.507 1.00 1.00 H new ATOM 0 HB3 CYS A 6 1.201 12.796 9.278 1.00 1.00 H new ATOM 0 HG CYS A 6 2.205 11.285 12.205 1.00 1.00 H new ATOM 97 N THR A 7 -1.128 10.430 10.618 1.00 1.00 N ATOM 98 CA THR A 7 -2.548 10.499 10.921 1.00 1.00 C ATOM 99 C THR A 7 -2.828 11.639 11.903 1.00 1.00 C ATOM 100 O THR A 7 -3.850 11.636 12.587 1.00 1.00 O ATOM 101 CB THR A 7 -2.988 9.130 11.439 1.00 1.00 C ATOM 102 OG1 THR A 7 -2.110 8.872 12.531 1.00 1.00 O ATOM 103 CG2 THR A 7 -2.690 8.004 10.446 1.00 1.00 C ATOM 0 H THR A 7 -0.547 10.071 11.376 1.00 1.00 H new ATOM 0 HA THR A 7 -3.132 10.728 10.030 1.00 1.00 H new ATOM 0 HB THR A 7 -4.056 9.150 11.654 1.00 1.00 H new ATOM 0 HG1 THR A 7 -1.257 8.530 12.191 1.00 1.00 H new ATOM 0 HG21 THR A 7 -3.022 7.053 10.863 1.00 1.00 H new ATOM 0 HG22 THR A 7 -3.217 8.194 9.511 1.00 1.00 H new ATOM 0 HG23 THR A 7 -1.618 7.961 10.255 1.00 1.00 H new ATOM 111 N VAL A 8 -1.904 12.587 11.939 1.00 1.00 N ATOM 112 CA VAL A 8 -2.038 13.730 12.826 1.00 1.00 C ATOM 113 C VAL A 8 -2.115 15.010 11.991 1.00 1.00 C ATOM 114 O VAL A 8 -3.032 15.813 12.161 1.00 1.00 O ATOM 115 CB VAL A 8 -0.893 13.745 13.839 1.00 1.00 C ATOM 116 CG1 VAL A 8 -0.656 15.157 14.379 1.00 1.00 C ATOM 117 CG2 VAL A 8 -1.156 12.758 14.978 1.00 1.00 C ATOM 0 H VAL A 8 -1.059 12.587 11.368 1.00 1.00 H new ATOM 0 HA VAL A 8 -2.961 13.660 13.402 1.00 1.00 H new ATOM 0 HB VAL A 8 0.014 13.428 13.324 1.00 1.00 H new ATOM 0 HG11 VAL A 8 0.164 15.139 15.097 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -0.402 15.824 13.555 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -1.561 15.515 14.870 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -0.327 12.788 15.685 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -2.079 13.031 15.490 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -1.250 11.751 14.572 1.00 1.00 H new ATOM 127 N CYS A 9 -1.140 15.162 11.107 1.00 1.00 N ATOM 128 CA CYS A 9 -1.086 16.331 10.245 1.00 1.00 C ATOM 129 C CYS A 9 -1.433 15.894 8.821 1.00 1.00 C ATOM 130 O CYS A 9 -1.885 16.704 8.013 1.00 1.00 O ATOM 131 CB CYS A 9 0.277 17.022 10.315 1.00 1.00 C ATOM 132 SG CYS A 9 1.713 15.886 10.346 1.00 1.00 S ATOM 0 H CYS A 9 -0.381 14.495 10.969 1.00 1.00 H new ATOM 0 HA CYS A 9 -1.812 17.070 10.583 1.00 1.00 H new ATOM 0 HB2 CYS A 9 0.376 17.687 9.457 1.00 1.00 H new ATOM 0 HB3 CYS A 9 0.306 17.647 11.208 1.00 1.00 H new ATOM 0 HG CYS A 9 2.060 15.659 11.578 1.00 1.00 H new ATOM 137 N GLY A 10 -1.208 14.616 8.556 1.00 1.00 N ATOM 138 CA GLY A 10 -1.492 14.062 7.244 1.00 1.00 C ATOM 139 C GLY A 10 -0.259 14.133 6.341 1.00 1.00 C ATOM 140 O GLY A 10 -0.338 14.035 5.118 1.00 1.00 O ATOM 0 H GLY A 10 -0.832 13.948 9.229 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -1.814 13.026 7.345 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -2.316 14.609 6.785 1.00 1.00 H new ATOM 144 N TYR A 11 0.899 14.309 6.981 1.00 1.00 N ATOM 145 CA TYR A 11 2.158 14.399 6.269 1.00 1.00 C ATOM 146 C TYR A 11 2.283 13.238 5.293 1.00 1.00 C ATOM 147 O TYR A 11 1.583 12.241 5.463 1.00 1.00 O ATOM 148 CB TYR A 11 3.309 14.391 7.271 1.00 1.00 C ATOM 149 CG TYR A 11 4.667 14.552 6.630 1.00 1.00 C ATOM 150 CD1 TYR A 11 4.868 15.534 5.653 1.00 1.00 C ATOM 151 CD2 TYR A 11 5.725 13.720 7.013 1.00 1.00 C ATOM 152 CE1 TYR A 11 6.126 15.683 5.059 1.00 1.00 C ATOM 153 CE2 TYR A 11 6.983 13.869 6.419 1.00 1.00 C ATOM 154 CZ TYR A 11 7.184 14.850 5.441 1.00 1.00 C ATOM 155 OH TYR A 11 8.411 14.996 4.863 1.00 1.00 O ATOM 0 H TYR A 11 0.982 14.391 7.994 1.00 1.00 H new ATOM 0 HA TYR A 11 2.194 15.329 5.702 1.00 1.00 H new ATOM 0 HB2 TYR A 11 3.159 15.195 7.992 1.00 1.00 H new ATOM 0 HB3 TYR A 11 3.288 13.455 7.829 1.00 1.00 H new ATOM 0 HD1 TYR A 11 4.052 16.177 5.358 1.00 1.00 H new ATOM 0 HD2 TYR A 11 5.570 12.963 7.767 1.00 1.00 H new ATOM 0 HE1 TYR A 11 6.281 16.441 4.305 1.00 1.00 H new ATOM 0 HE2 TYR A 11 7.799 13.227 6.715 1.00 1.00 H new ATOM 0 HH TYR A 11 9.032 14.340 5.243 1.00 1.00 H new ATOM 165 N GLU A 12 3.156 13.383 4.307 1.00 1.00 N ATOM 166 CA GLU A 12 3.353 12.333 3.321 1.00 1.00 C ATOM 167 C GLU A 12 4.816 11.884 3.309 1.00 1.00 C ATOM 168 O GLU A 12 5.745 12.687 3.285 1.00 1.00 O ATOM 169 CB GLU A 12 2.910 12.796 1.931 1.00 1.00 C ATOM 170 CG GLU A 12 1.436 12.468 1.689 1.00 1.00 C ATOM 171 CD GLU A 12 0.803 13.470 0.721 1.00 1.00 C ATOM 172 OE1 GLU A 12 0.764 14.674 1.015 1.00 1.00 O ATOM 173 OE2 GLU A 12 0.342 12.959 -0.370 1.00 1.00 O ATOM 0 H GLU A 12 3.735 14.211 4.169 1.00 1.00 H new ATOM 0 HA GLU A 12 2.734 11.480 3.598 1.00 1.00 H new ATOM 0 HB2 GLU A 12 3.068 13.870 1.834 1.00 1.00 H new ATOM 0 HB3 GLU A 12 3.523 12.313 1.170 1.00 1.00 H new ATOM 0 HG2 GLU A 12 1.346 11.460 1.285 1.00 1.00 H new ATOM 0 HG3 GLU A 12 0.897 12.481 2.636 1.00 1.00 H new ATOM 181 N TYR A 13 5.000 10.562 3.327 1.00 1.00 N ATOM 182 CA TYR A 13 6.325 9.976 3.320 1.00 1.00 C ATOM 183 C TYR A 13 6.506 9.122 2.075 1.00 1.00 C ATOM 184 O TYR A 13 5.521 8.576 1.579 1.00 1.00 O ATOM 185 CB TYR A 13 6.516 9.139 4.583 1.00 1.00 C ATOM 186 CG TYR A 13 7.685 8.187 4.503 1.00 1.00 C ATOM 187 CD1 TYR A 13 7.618 7.063 3.672 1.00 1.00 C ATOM 188 CD2 TYR A 13 8.838 8.429 5.261 1.00 1.00 C ATOM 189 CE1 TYR A 13 8.702 6.181 3.598 1.00 1.00 C ATOM 190 CE2 TYR A 13 9.922 7.547 5.187 1.00 1.00 C ATOM 191 CZ TYR A 13 9.854 6.423 4.356 1.00 1.00 C ATOM 192 OH TYR A 13 10.911 5.563 4.284 1.00 1.00 O ATOM 0 H TYR A 13 4.240 9.882 3.347 1.00 1.00 H new ATOM 0 HA TYR A 13 7.076 10.766 3.305 1.00 1.00 H new ATOM 0 HB2 TYR A 13 6.658 9.806 5.433 1.00 1.00 H new ATOM 0 HB3 TYR A 13 5.606 8.570 4.773 1.00 1.00 H new ATOM 0 HD1 TYR A 13 6.729 6.876 3.087 1.00 1.00 H new ATOM 0 HD2 TYR A 13 8.890 9.296 5.902 1.00 1.00 H new ATOM 0 HE1 TYR A 13 8.650 5.314 2.956 1.00 1.00 H new ATOM 0 HE2 TYR A 13 10.811 7.734 5.771 1.00 1.00 H new ATOM 0 HH TYR A 13 11.629 5.878 4.871 1.00 1.00 H new ATOM 202 N ASP A 14 7.738 9.022 1.597 1.00 1.00 N ATOM 203 CA ASP A 14 8.020 8.230 0.412 1.00 1.00 C ATOM 204 C ASP A 14 8.969 7.088 0.780 1.00 1.00 C ATOM 205 O ASP A 14 9.876 7.231 1.596 1.00 1.00 O ATOM 206 CB ASP A 14 8.697 9.077 -0.668 1.00 1.00 C ATOM 207 CG ASP A 14 8.319 8.714 -2.106 1.00 1.00 C ATOM 208 OD1 ASP A 14 9.174 8.309 -2.907 1.00 1.00 O ATOM 209 OD2 ASP A 14 7.071 8.863 -2.396 1.00 1.00 O ATOM 0 H ASP A 14 8.553 9.477 2.009 1.00 1.00 H new ATOM 0 HA ASP A 14 7.074 7.847 0.030 1.00 1.00 H new ATOM 0 HB2 ASP A 14 8.448 10.124 -0.496 1.00 1.00 H new ATOM 0 HB3 ASP A 14 9.777 8.984 -0.558 1.00 1.00 H new ATOM 215 N PRO A 15 8.734 5.935 0.150 1.00 1.00 N ATOM 216 CA PRO A 15 9.508 4.726 0.344 1.00 1.00 C ATOM 217 C PRO A 15 10.782 4.798 -0.485 1.00 1.00 C ATOM 218 O PRO A 15 10.893 4.066 -1.467 1.00 1.00 O ATOM 219 CB PRO A 15 8.600 3.598 -0.142 1.00 1.00 C ATOM 220 CG PRO A 15 7.823 4.279 -1.262 1.00 1.00 C ATOM 221 CD PRO A 15 7.676 5.731 -0.816 1.00 1.00 C ATOM 0 HA PRO A 15 9.811 4.577 1.380 1.00 1.00 H new ATOM 0 HB2 PRO A 15 9.170 2.742 -0.503 1.00 1.00 H new ATOM 0 HB3 PRO A 15 7.943 3.234 0.648 1.00 1.00 H new ATOM 0 HG2 PRO A 15 8.356 4.210 -2.210 1.00 1.00 H new ATOM 0 HG3 PRO A 15 6.850 3.811 -1.408 1.00 1.00 H new ATOM 0 HD2 PRO A 15 7.774 6.415 -1.659 1.00 1.00 H new ATOM 0 HD3 PRO A 15 6.697 5.910 -0.372 1.00 1.00 H new ATOM 229 N ALA A 16 11.703 5.663 -0.086 1.00 1.00 N ATOM 230 CA ALA A 16 12.955 5.809 -0.808 1.00 1.00 C ATOM 231 C ALA A 16 13.903 6.699 -0.001 1.00 1.00 C ATOM 232 O ALA A 16 14.182 7.831 -0.393 1.00 1.00 O ATOM 233 CB ALA A 16 12.676 6.370 -2.204 1.00 1.00 C ATOM 0 H ALA A 16 11.607 6.270 0.728 1.00 1.00 H new ATOM 0 HA ALA A 16 13.440 4.841 -0.936 1.00 1.00 H new ATOM 0 HB1 ALA A 16 13.615 6.480 -2.746 1.00 1.00 H new ATOM 0 HB2 ALA A 16 12.021 5.688 -2.746 1.00 1.00 H new ATOM 0 HB3 ALA A 16 12.192 7.343 -2.115 1.00 1.00 H new ATOM 239 N PHE A 17 14.372 6.153 1.111 1.00 1.00 N ATOM 240 CA PHE A 17 15.283 6.883 1.977 1.00 1.00 C ATOM 241 C PHE A 17 16.408 5.975 2.478 1.00 1.00 C ATOM 242 O PHE A 17 16.341 4.757 2.326 1.00 1.00 O ATOM 243 CB PHE A 17 14.466 7.373 3.174 1.00 1.00 C ATOM 244 CG PHE A 17 13.726 8.688 2.927 1.00 1.00 C ATOM 245 CD1 PHE A 17 12.554 8.689 2.236 1.00 1.00 C ATOM 246 CD2 PHE A 17 14.238 9.856 3.398 1.00 1.00 C ATOM 247 CE1 PHE A 17 11.867 9.910 2.005 1.00 1.00 C ATOM 248 CE2 PHE A 17 13.550 11.077 3.169 1.00 1.00 C ATOM 249 CZ PHE A 17 12.380 11.079 2.477 1.00 1.00 C ATOM 0 H PHE A 17 14.138 5.214 1.433 1.00 1.00 H new ATOM 0 HA PHE A 17 15.736 7.709 1.429 1.00 1.00 H new ATOM 0 HB2 PHE A 17 13.741 6.605 3.444 1.00 1.00 H new ATOM 0 HB3 PHE A 17 15.132 7.498 4.028 1.00 1.00 H new ATOM 0 HD1 PHE A 17 12.146 7.761 1.863 1.00 1.00 H new ATOM 0 HD2 PHE A 17 15.168 9.855 3.947 1.00 1.00 H new ATOM 0 HE1 PHE A 17 10.938 9.911 1.455 1.00 1.00 H new ATOM 0 HE2 PHE A 17 13.956 12.004 3.545 1.00 1.00 H new ATOM 0 HZ PHE A 17 11.858 12.008 2.302 1.00 1.00 H new ATOM 259 N GLU A 18 17.414 6.605 3.066 1.00 1.00 N ATOM 260 CA GLU A 18 18.553 5.869 3.592 1.00 1.00 C ATOM 261 C GLU A 18 18.898 6.360 4.999 1.00 1.00 C ATOM 262 O GLU A 18 20.026 6.778 5.255 1.00 1.00 O ATOM 263 CB GLU A 18 19.759 5.988 2.658 1.00 1.00 C ATOM 264 CG GLU A 18 20.394 4.617 2.407 1.00 1.00 C ATOM 265 CD GLU A 18 21.116 4.588 1.058 1.00 1.00 C ATOM 266 OE1 GLU A 18 22.298 4.957 0.979 1.00 1.00 O ATOM 267 OE2 GLU A 18 20.406 4.160 0.070 1.00 1.00 O ATOM 0 H GLU A 18 17.465 7.616 3.190 1.00 1.00 H new ATOM 0 HA GLU A 18 18.284 4.814 3.653 1.00 1.00 H new ATOM 0 HB2 GLU A 18 19.448 6.428 1.710 1.00 1.00 H new ATOM 0 HB3 GLU A 18 20.497 6.661 3.095 1.00 1.00 H new ATOM 0 HG2 GLU A 18 21.099 4.386 3.206 1.00 1.00 H new ATOM 0 HG3 GLU A 18 19.624 3.846 2.429 1.00 1.00 H new ATOM 275 N ASP A 19 17.906 6.291 5.875 1.00 1.00 N ATOM 276 CA ASP A 19 18.091 6.722 7.250 1.00 1.00 C ATOM 277 C ASP A 19 16.750 6.662 7.983 1.00 1.00 C ATOM 278 O ASP A 19 15.968 7.610 7.934 1.00 1.00 O ATOM 279 CB ASP A 19 18.598 8.165 7.311 1.00 1.00 C ATOM 280 CG ASP A 19 19.692 8.422 8.350 1.00 1.00 C ATOM 281 OD1 ASP A 19 20.880 8.531 8.013 1.00 1.00 O ATOM 282 OD2 ASP A 19 19.276 8.511 9.568 1.00 1.00 O ATOM 0 H ASP A 19 16.972 5.943 5.659 1.00 1.00 H new ATOM 0 HA ASP A 19 18.823 6.062 7.715 1.00 1.00 H new ATOM 0 HB2 ASP A 19 18.979 8.442 6.328 1.00 1.00 H new ATOM 0 HB3 ASP A 19 17.755 8.822 7.523 1.00 1.00 H new ATOM 288 N LEU A 20 16.525 5.538 8.648 1.00 1.00 N ATOM 289 CA LEU A 20 15.291 5.341 9.390 1.00 1.00 C ATOM 290 C LEU A 20 15.626 4.913 10.821 1.00 1.00 C ATOM 291 O LEU A 20 15.595 3.736 11.174 1.00 1.00 O ATOM 292 CB LEU A 20 14.373 4.363 8.655 1.00 1.00 C ATOM 293 CG LEU A 20 12.888 4.730 8.626 1.00 1.00 C ATOM 294 CD1 LEU A 20 12.649 5.982 7.780 1.00 1.00 C ATOM 295 CD2 LEU A 20 12.040 3.547 8.152 1.00 1.00 C ATOM 0 H LEU A 20 17.177 4.754 8.688 1.00 1.00 H new ATOM 0 HA LEU A 20 14.733 6.275 9.457 1.00 1.00 H new ATOM 0 HB2 LEU A 20 14.724 4.269 7.627 1.00 1.00 H new ATOM 0 HB3 LEU A 20 14.475 3.382 9.118 1.00 1.00 H new ATOM 0 HG LEU A 20 12.574 4.964 9.643 1.00 1.00 H new ATOM 0 HD11 LEU A 20 11.586 6.221 7.776 1.00 1.00 H new ATOM 0 HD12 LEU A 20 13.207 6.818 8.202 1.00 1.00 H new ATOM 0 HD13 LEU A 20 12.984 5.800 6.759 1.00 1.00 H new ATOM 0 HD21 LEU A 20 10.989 3.834 8.141 1.00 1.00 H new ATOM 0 HD22 LEU A 20 12.348 3.258 7.147 1.00 1.00 H new ATOM 0 HD23 LEU A 20 12.179 2.705 8.830 1.00 1.00 H new ATOM 307 N PRO A 21 15.951 5.910 11.647 1.00 1.00 N ATOM 308 CA PRO A 21 16.300 5.736 13.039 1.00 1.00 C ATOM 309 C PRO A 21 15.092 5.218 13.808 1.00 1.00 C ATOM 310 O PRO A 21 14.027 5.072 13.210 1.00 1.00 O ATOM 311 CB PRO A 21 16.699 7.129 13.522 1.00 1.00 C ATOM 312 CG PRO A 21 16.993 7.946 12.228 1.00 1.00 C ATOM 313 CD PRO A 21 15.997 7.305 11.265 1.00 1.00 C ATOM 0 HA PRO A 21 17.105 5.016 13.186 1.00 1.00 H new ATOM 0 HB2 PRO A 21 15.899 7.588 14.103 1.00 1.00 H new ATOM 0 HB3 PRO A 21 17.577 7.085 14.167 1.00 1.00 H new ATOM 0 HG2 PRO A 21 16.814 9.013 12.361 1.00 1.00 H new ATOM 0 HG3 PRO A 21 18.024 7.836 11.893 1.00 1.00 H new ATOM 0 HD2 PRO A 21 15.014 7.769 11.347 1.00 1.00 H new ATOM 0 HD3 PRO A 21 16.319 7.420 10.230 1.00 1.00 H new ATOM 321 N ASP A 22 15.274 4.954 15.093 1.00 1.00 N ATOM 322 CA ASP A 22 14.186 4.453 15.916 1.00 1.00 C ATOM 323 C ASP A 22 13.651 5.588 16.792 1.00 1.00 C ATOM 324 O ASP A 22 13.369 5.387 17.972 1.00 1.00 O ATOM 325 CB ASP A 22 14.664 3.330 16.838 1.00 1.00 C ATOM 326 CG ASP A 22 16.015 3.577 17.512 1.00 1.00 C ATOM 327 OD1 ASP A 22 17.026 3.831 16.840 1.00 1.00 O ATOM 328 OD2 ASP A 22 16.005 3.499 18.799 1.00 1.00 O ATOM 0 H ASP A 22 16.159 5.078 15.585 1.00 1.00 H new ATOM 0 HA ASP A 22 13.411 4.069 15.253 1.00 1.00 H new ATOM 0 HB2 ASP A 22 13.913 3.171 17.612 1.00 1.00 H new ATOM 0 HB3 ASP A 22 14.727 2.408 16.260 1.00 1.00 H new ATOM 334 N ASP A 23 13.528 6.757 16.180 1.00 1.00 N ATOM 335 CA ASP A 23 13.032 7.924 16.889 1.00 1.00 C ATOM 336 C ASP A 23 12.754 9.046 15.885 1.00 1.00 C ATOM 337 O ASP A 23 13.204 10.175 16.070 1.00 1.00 O ATOM 338 CB ASP A 23 14.063 8.436 17.896 1.00 1.00 C ATOM 339 CG ASP A 23 15.517 8.368 17.424 1.00 1.00 C ATOM 340 OD1 ASP A 23 15.927 9.098 16.508 1.00 1.00 O ATOM 341 OD2 ASP A 23 16.253 7.510 18.045 1.00 1.00 O ATOM 0 H ASP A 23 13.763 6.921 15.201 1.00 1.00 H new ATOM 0 HA ASP A 23 12.123 7.636 17.418 1.00 1.00 H new ATOM 0 HB2 ASP A 23 13.825 9.471 18.143 1.00 1.00 H new ATOM 0 HB3 ASP A 23 13.968 7.859 18.816 1.00 1.00 H new ATOM 347 N TRP A 24 12.014 8.694 14.844 1.00 1.00 N ATOM 348 CA TRP A 24 11.670 9.656 13.811 1.00 1.00 C ATOM 349 C TRP A 24 10.348 10.320 14.204 1.00 1.00 C ATOM 350 O TRP A 24 9.431 9.651 14.676 1.00 1.00 O ATOM 351 CB TRP A 24 11.619 8.990 12.435 1.00 1.00 C ATOM 352 CG TRP A 24 11.730 9.968 11.265 1.00 1.00 C ATOM 353 CD1 TRP A 24 12.681 10.885 11.043 1.00 1.00 C ATOM 354 CD2 TRP A 24 10.814 10.089 10.156 1.00 1.00 C ATOM 355 NE1 TRP A 24 12.447 11.587 9.879 1.00 1.00 N ATOM 356 CE2 TRP A 24 11.275 11.088 9.321 1.00 1.00 C ATOM 357 CE3 TRP A 24 9.635 9.380 9.868 1.00 1.00 C ATOM 358 CZ2 TRP A 24 10.619 11.467 8.144 1.00 1.00 C ATOM 359 CZ3 TRP A 24 8.991 9.771 8.688 1.00 1.00 C ATOM 360 CH2 TRP A 24 9.442 10.773 7.837 1.00 1.00 C ATOM 0 H TRP A 24 11.643 7.756 14.694 1.00 1.00 H new ATOM 0 HA TRP A 24 12.437 10.427 13.732 1.00 1.00 H new ATOM 0 HB2 TRP A 24 12.428 8.263 12.365 1.00 1.00 H new ATOM 0 HB3 TRP A 24 10.684 8.437 12.345 1.00 1.00 H new ATOM 0 HD1 TRP A 24 13.526 11.054 11.694 1.00 1.00 H new ATOM 0 HE1 TRP A 24 13.027 12.335 9.498 1.00 1.00 H new ATOM 0 HE3 TRP A 24 9.256 8.596 10.506 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 11.000 12.252 7.507 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 8.079 9.258 8.420 1.00 1.00 H new ATOM 0 HH2 TRP A 24 8.887 11.015 6.943 1.00 1.00 H new ATOM 371 N ALA A 25 10.294 11.627 13.994 1.00 1.00 N ATOM 372 CA ALA A 25 9.100 12.388 14.320 1.00 1.00 C ATOM 373 C ALA A 25 8.672 13.204 13.100 1.00 1.00 C ATOM 374 O ALA A 25 9.506 13.809 12.427 1.00 1.00 O ATOM 375 CB ALA A 25 9.372 13.267 15.543 1.00 1.00 C ATOM 0 H ALA A 25 11.058 12.178 13.602 1.00 1.00 H new ATOM 0 HA ALA A 25 8.277 11.720 14.575 1.00 1.00 H new ATOM 0 HB1 ALA A 25 8.476 13.838 15.787 1.00 1.00 H new ATOM 0 HB2 ALA A 25 9.644 12.637 16.390 1.00 1.00 H new ATOM 0 HB3 ALA A 25 10.190 13.953 15.323 1.00 1.00 H new ATOM 381 N CYS A 26 7.371 13.195 12.848 1.00 1.00 N ATOM 382 CA CYS A 26 6.821 13.927 11.719 1.00 1.00 C ATOM 383 C CYS A 26 7.503 15.295 11.657 1.00 1.00 C ATOM 384 O CYS A 26 7.702 15.972 12.663 1.00 1.00 O ATOM 385 CB CYS A 26 5.299 14.052 11.814 1.00 1.00 C ATOM 386 SG CYS A 26 4.406 13.733 10.248 1.00 1.00 S ATOM 0 H CYS A 26 6.681 12.692 13.407 1.00 1.00 H new ATOM 0 HA CYS A 26 7.018 13.381 10.796 1.00 1.00 H new ATOM 0 HB2 CYS A 26 4.937 13.356 12.571 1.00 1.00 H new ATOM 0 HB3 CYS A 26 5.051 15.056 12.160 1.00 1.00 H new ATOM 0 HG CYS A 26 3.433 14.586 10.122 1.00 1.00 H new ATOM 391 N PRO A 27 7.861 15.692 10.432 1.00 1.00 N ATOM 392 CA PRO A 27 8.516 16.948 10.141 1.00 1.00 C ATOM 393 C PRO A 27 7.543 18.096 10.370 1.00 1.00 C ATOM 394 O PRO A 27 7.952 19.251 10.264 1.00 1.00 O ATOM 395 CB PRO A 27 8.912 16.851 8.670 1.00 1.00 C ATOM 396 CG PRO A 27 7.777 15.926 8.087 1.00 1.00 C ATOM 397 CD PRO A 27 7.643 14.920 9.228 1.00 1.00 C ATOM 0 HA PRO A 27 9.382 17.133 10.777 1.00 1.00 H new ATOM 0 HB2 PRO A 27 8.931 17.828 8.187 1.00 1.00 H new ATOM 0 HB3 PRO A 27 9.902 16.413 8.542 1.00 1.00 H new ATOM 0 HG2 PRO A 27 6.851 16.470 7.900 1.00 1.00 H new ATOM 0 HG3 PRO A 27 8.065 15.455 7.147 1.00 1.00 H new ATOM 0 HD2 PRO A 27 6.658 14.454 9.230 1.00 1.00 H new ATOM 0 HD3 PRO A 27 8.375 14.117 9.135 1.00 1.00 H new ATOM 405 N VAL A 28 6.296 17.767 10.671 1.00 1.00 N ATOM 406 CA VAL A 28 5.288 18.786 10.907 1.00 1.00 C ATOM 407 C VAL A 28 4.863 18.747 12.376 1.00 1.00 C ATOM 408 O VAL A 28 5.488 19.381 13.224 1.00 1.00 O ATOM 409 CB VAL A 28 4.118 18.599 9.940 1.00 1.00 C ATOM 410 CG1 VAL A 28 3.069 19.696 10.129 1.00 1.00 C ATOM 411 CG2 VAL A 28 4.605 18.551 8.491 1.00 1.00 C ATOM 0 H VAL A 28 5.960 16.808 10.757 1.00 1.00 H new ATOM 0 HA VAL A 28 5.696 19.778 10.714 1.00 1.00 H new ATOM 0 HB VAL A 28 3.647 17.642 10.167 1.00 1.00 H new ATOM 0 HG11 VAL A 28 2.248 19.539 9.429 1.00 1.00 H new ATOM 0 HG12 VAL A 28 2.687 19.662 11.149 1.00 1.00 H new ATOM 0 HG13 VAL A 28 3.523 20.669 9.943 1.00 1.00 H new ATOM 0 HG21 VAL A 28 3.753 18.417 7.825 1.00 1.00 H new ATOM 0 HG22 VAL A 28 5.113 19.484 8.247 1.00 1.00 H new ATOM 0 HG23 VAL A 28 5.297 17.718 8.367 1.00 1.00 H new ATOM 421 N CYS A 29 3.801 17.996 12.631 1.00 1.00 N ATOM 422 CA CYS A 29 3.285 17.866 13.983 1.00 1.00 C ATOM 423 C CYS A 29 4.467 17.652 14.930 1.00 1.00 C ATOM 424 O CYS A 29 4.598 18.354 15.933 1.00 1.00 O ATOM 425 CB CYS A 29 2.257 16.737 14.089 1.00 1.00 C ATOM 426 SG CYS A 29 2.860 15.097 13.547 1.00 1.00 S ATOM 0 H CYS A 29 3.284 17.472 11.925 1.00 1.00 H new ATOM 0 HA CYS A 29 2.757 18.778 14.263 1.00 1.00 H new ATOM 0 HB2 CYS A 29 1.926 16.663 15.125 1.00 1.00 H new ATOM 0 HB3 CYS A 29 1.384 17.003 13.493 1.00 1.00 H new ATOM 0 HG CYS A 29 1.993 14.186 13.875 1.00 1.00 H new ATOM 431 N GLY A 30 5.297 16.682 14.581 1.00 1.00 N ATOM 432 CA GLY A 30 6.465 16.368 15.386 1.00 1.00 C ATOM 433 C GLY A 30 6.274 15.048 16.137 1.00 1.00 C ATOM 434 O GLY A 30 7.224 14.506 16.700 1.00 1.00 O ATOM 0 H GLY A 30 5.184 16.102 13.750 1.00 1.00 H new ATOM 0 HA2 GLY A 30 7.345 16.303 14.746 1.00 1.00 H new ATOM 0 HA3 GLY A 30 6.647 17.173 16.098 1.00 1.00 H new ATOM 438 N ALA A 31 5.038 14.568 16.120 1.00 1.00 N ATOM 439 CA ALA A 31 4.710 13.322 16.792 1.00 1.00 C ATOM 440 C ALA A 31 5.682 12.231 16.337 1.00 1.00 C ATOM 441 O ALA A 31 6.373 12.391 15.331 1.00 1.00 O ATOM 442 CB ALA A 31 3.252 12.959 16.510 1.00 1.00 C ATOM 0 H ALA A 31 4.253 15.020 15.652 1.00 1.00 H new ATOM 0 HA ALA A 31 4.816 13.428 17.872 1.00 1.00 H new ATOM 0 HB1 ALA A 31 3.006 12.024 17.014 1.00 1.00 H new ATOM 0 HB2 ALA A 31 2.602 13.752 16.879 1.00 1.00 H new ATOM 0 HB3 ALA A 31 3.108 12.841 15.436 1.00 1.00 H new ATOM 448 N SER A 32 5.703 11.147 17.097 1.00 1.00 N ATOM 449 CA SER A 32 6.578 10.030 16.785 1.00 1.00 C ATOM 450 C SER A 32 6.028 9.255 15.586 1.00 1.00 C ATOM 451 O SER A 32 4.944 9.559 15.089 1.00 1.00 O ATOM 452 CB SER A 32 6.737 9.101 17.989 1.00 1.00 C ATOM 453 OG SER A 32 5.502 8.502 18.369 1.00 1.00 O ATOM 0 H SER A 32 5.128 11.018 17.929 1.00 1.00 H new ATOM 0 HA SER A 32 7.562 10.426 16.534 1.00 1.00 H new ATOM 0 HB2 SER A 32 7.460 8.321 17.752 1.00 1.00 H new ATOM 0 HB3 SER A 32 7.141 9.664 18.830 1.00 1.00 H new ATOM 0 HG SER A 32 5.647 7.915 19.140 1.00 1.00 H new ATOM 459 N LYS A 33 6.800 8.268 15.155 1.00 1.00 N ATOM 460 CA LYS A 33 6.404 7.447 14.023 1.00 1.00 C ATOM 461 C LYS A 33 5.485 6.325 14.510 1.00 1.00 C ATOM 462 O LYS A 33 5.689 5.160 14.174 1.00 1.00 O ATOM 463 CB LYS A 33 7.635 6.947 13.266 1.00 1.00 C ATOM 464 CG LYS A 33 8.369 5.867 14.064 1.00 1.00 C ATOM 465 CD LYS A 33 9.688 6.400 14.626 1.00 1.00 C ATOM 466 CE LYS A 33 9.832 6.055 16.108 1.00 1.00 C ATOM 467 NZ LYS A 33 10.464 4.726 16.272 1.00 1.00 N ATOM 0 H LYS A 33 7.698 8.018 15.569 1.00 1.00 H new ATOM 0 HA LYS A 33 5.835 8.038 13.305 1.00 1.00 H new ATOM 0 HB2 LYS A 33 7.333 6.547 12.298 1.00 1.00 H new ATOM 0 HB3 LYS A 33 8.309 7.781 13.070 1.00 1.00 H new ATOM 0 HG2 LYS A 33 7.736 5.520 14.881 1.00 1.00 H new ATOM 0 HG3 LYS A 33 8.564 5.007 13.424 1.00 1.00 H new ATOM 0 HD2 LYS A 33 10.523 5.976 14.068 1.00 1.00 H new ATOM 0 HD3 LYS A 33 9.733 7.481 14.495 1.00 1.00 H new ATOM 0 HE2 LYS A 33 10.434 6.814 16.607 1.00 1.00 H new ATOM 0 HE3 LYS A 33 8.852 6.060 16.585 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 10.663 4.558 17.279 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 9.820 3.990 15.918 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 11.354 4.696 15.734 1.00 1.00 H new ATOM 480 N ASP A 34 4.491 6.716 15.296 1.00 1.00 N ATOM 481 CA ASP A 34 3.540 5.757 15.833 1.00 1.00 C ATOM 482 C ASP A 34 2.161 6.019 15.224 1.00 1.00 C ATOM 483 O ASP A 34 1.387 5.089 15.006 1.00 1.00 O ATOM 484 CB ASP A 34 3.421 5.891 17.352 1.00 1.00 C ATOM 485 CG ASP A 34 2.493 4.875 18.019 1.00 1.00 C ATOM 486 OD1 ASP A 34 1.999 3.938 17.372 1.00 1.00 O ATOM 487 OD2 ASP A 34 2.279 5.074 19.276 1.00 1.00 O ATOM 0 H ASP A 34 4.324 7.683 15.573 1.00 1.00 H new ATOM 0 HA ASP A 34 3.894 4.756 15.587 1.00 1.00 H new ATOM 0 HB2 ASP A 34 4.415 5.795 17.789 1.00 1.00 H new ATOM 0 HB3 ASP A 34 3.065 6.894 17.587 1.00 1.00 H new ATOM 493 N ALA A 35 1.894 7.292 14.969 1.00 1.00 N ATOM 494 CA ALA A 35 0.621 7.689 14.392 1.00 1.00 C ATOM 495 C ALA A 35 0.732 7.672 12.866 1.00 1.00 C ATOM 496 O ALA A 35 0.235 8.575 12.194 1.00 1.00 O ATOM 497 CB ALA A 35 0.221 9.063 14.932 1.00 1.00 C ATOM 0 H ALA A 35 2.538 8.062 15.152 1.00 1.00 H new ATOM 0 HA ALA A 35 -0.164 6.988 14.674 1.00 1.00 H new ATOM 0 HB1 ALA A 35 -0.734 9.360 14.499 1.00 1.00 H new ATOM 0 HB2 ALA A 35 0.128 9.015 16.017 1.00 1.00 H new ATOM 0 HB3 ALA A 35 0.984 9.795 14.666 1.00 1.00 H new ATOM 503 N PHE A 36 1.385 6.635 12.362 1.00 1.00 N ATOM 504 CA PHE A 36 1.566 6.489 10.928 1.00 1.00 C ATOM 505 C PHE A 36 0.948 5.182 10.428 1.00 1.00 C ATOM 506 O PHE A 36 1.069 4.145 11.078 1.00 1.00 O ATOM 507 CB PHE A 36 3.075 6.458 10.670 1.00 1.00 C ATOM 508 CG PHE A 36 3.707 7.843 10.513 1.00 1.00 C ATOM 509 CD1 PHE A 36 3.506 8.793 11.464 1.00 1.00 C ATOM 510 CD2 PHE A 36 4.470 8.122 9.423 1.00 1.00 C ATOM 511 CE1 PHE A 36 4.094 10.078 11.319 1.00 1.00 C ATOM 512 CE2 PHE A 36 5.058 9.407 9.277 1.00 1.00 C ATOM 513 CZ PHE A 36 4.857 10.357 10.228 1.00 1.00 C ATOM 0 H PHE A 36 1.795 5.888 12.922 1.00 1.00 H new ATOM 0 HA PHE A 36 1.080 7.313 10.405 1.00 1.00 H new ATOM 0 HB2 PHE A 36 3.564 5.938 11.494 1.00 1.00 H new ATOM 0 HB3 PHE A 36 3.267 5.877 9.768 1.00 1.00 H new ATOM 0 HD1 PHE A 36 2.899 8.571 12.330 1.00 1.00 H new ATOM 0 HD2 PHE A 36 4.629 7.367 8.668 1.00 1.00 H new ATOM 0 HE1 PHE A 36 3.935 10.833 12.075 1.00 1.00 H new ATOM 0 HE2 PHE A 36 5.664 9.629 8.411 1.00 1.00 H new ATOM 0 HZ PHE A 36 5.303 11.334 10.117 1.00 1.00 H new ATOM 523 N GLU A 37 0.299 5.275 9.277 1.00 1.00 N ATOM 524 CA GLU A 37 -0.338 4.113 8.681 1.00 1.00 C ATOM 525 C GLU A 37 -0.660 4.379 7.209 1.00 1.00 C ATOM 526 O GLU A 37 -0.851 5.527 6.810 1.00 1.00 O ATOM 527 CB GLU A 37 -1.599 3.722 9.456 1.00 1.00 C ATOM 528 CG GLU A 37 -1.805 2.206 9.438 1.00 1.00 C ATOM 529 CD GLU A 37 -2.469 1.728 10.732 1.00 1.00 C ATOM 530 OE1 GLU A 37 -3.614 1.254 10.702 1.00 1.00 O ATOM 531 OE2 GLU A 37 -1.751 1.864 11.795 1.00 1.00 O ATOM 0 H GLU A 37 0.200 6.137 8.741 1.00 1.00 H new ATOM 0 HA GLU A 37 0.357 3.275 8.734 1.00 1.00 H new ATOM 0 HB2 GLU A 37 -1.520 4.070 10.486 1.00 1.00 H new ATOM 0 HB3 GLU A 37 -2.467 4.216 9.019 1.00 1.00 H new ATOM 0 HG2 GLU A 37 -2.423 1.929 8.584 1.00 1.00 H new ATOM 0 HG3 GLU A 37 -0.845 1.706 9.312 1.00 1.00 H new ATOM 539 N LYS A 38 -0.708 3.300 6.442 1.00 1.00 N ATOM 540 CA LYS A 38 -1.003 3.403 5.024 1.00 1.00 C ATOM 541 C LYS A 38 -2.269 4.240 4.829 1.00 1.00 C ATOM 542 O LYS A 38 -3.255 4.054 5.539 1.00 1.00 O ATOM 543 CB LYS A 38 -1.081 2.013 4.390 1.00 1.00 C ATOM 544 CG LYS A 38 -1.134 2.107 2.864 1.00 1.00 C ATOM 545 CD LYS A 38 -0.115 1.164 2.221 1.00 1.00 C ATOM 546 CE LYS A 38 -0.634 -0.275 2.202 1.00 1.00 C ATOM 547 NZ LYS A 38 -0.303 -0.962 3.470 1.00 1.00 N ATOM 0 H LYS A 38 -0.547 2.350 6.776 1.00 1.00 H new ATOM 0 HA LYS A 38 -0.196 3.920 4.505 1.00 1.00 H new ATOM 0 HB2 LYS A 38 -0.215 1.423 4.691 1.00 1.00 H new ATOM 0 HB3 LYS A 38 -1.965 1.492 4.756 1.00 1.00 H new ATOM 0 HG2 LYS A 38 -2.136 1.858 2.515 1.00 1.00 H new ATOM 0 HG3 LYS A 38 -0.934 3.132 2.552 1.00 1.00 H new ATOM 0 HD2 LYS A 38 0.097 1.491 1.203 1.00 1.00 H new ATOM 0 HD3 LYS A 38 0.825 1.208 2.772 1.00 1.00 H new ATOM 0 HE2 LYS A 38 -1.714 -0.277 2.052 1.00 1.00 H new ATOM 0 HE3 LYS A 38 -0.195 -0.815 1.363 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 -0.362 -1.991 3.333 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 0.662 -0.706 3.762 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 -0.976 -0.672 4.208 1.00 1.00 H new ATOM 560 N GLN A 39 -2.199 5.145 3.863 1.00 1.00 N ATOM 561 CA GLN A 39 -3.328 6.011 3.567 1.00 1.00 C ATOM 562 C GLN A 39 -3.158 6.651 2.187 1.00 1.00 C ATOM 563 O GLN A 39 -3.024 5.949 1.185 1.00 1.00 O ATOM 564 CB GLN A 39 -3.499 7.077 4.649 1.00 1.00 C ATOM 565 CG GLN A 39 -4.588 6.677 5.646 1.00 1.00 C ATOM 566 CD GLN A 39 -5.299 7.911 6.206 1.00 1.00 C ATOM 567 OE1 GLN A 39 -6.306 8.366 5.691 1.00 1.00 O ATOM 568 NE2 GLN A 39 -4.721 8.424 7.289 1.00 1.00 N ATOM 0 H GLN A 39 -1.379 5.297 3.276 1.00 1.00 H new ATOM 0 HA GLN A 39 -4.234 5.405 3.555 1.00 1.00 H new ATOM 0 HB2 GLN A 39 -2.555 7.221 5.175 1.00 1.00 H new ATOM 0 HB3 GLN A 39 -3.756 8.031 4.188 1.00 1.00 H new ATOM 0 HG2 GLN A 39 -5.313 6.026 5.157 1.00 1.00 H new ATOM 0 HG3 GLN A 39 -4.146 6.106 6.462 1.00 1.00 H new ATOM 0 HE21 GLN A 39 -3.878 7.994 7.670 1.00 1.00 H new ATOM 0 HE22 GLN A 39 -5.121 9.248 7.739 1.00 1.00 H new