USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 271 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 4 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 6 CYS SG : rot 86:sc= -3.59! USER MOD Set 2.2: A 9 CYS SG : rot -51:sc= 0.331! USER MOD Set 2.3: A 26 CYS SG : rot -170:sc= -3.11 USER MOD Set 2.4: A 29 CYS SG : rot -114:sc= -6.76! USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot -138:sc= 0.888 USER MOD Single : A 11 TYR OH : rot 180:sc= -0.0947 USER MOD Single : A 13 TYR OH : rot 35:sc= -1.22 USER MOD Single : A 32 SER OG : rot 164:sc= -2.96! USER MOD Single : A 33 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 1 N MET A 1 1.225 2.108 -2.951 1.00 1.00 N ATOM 2 CA MET A 1 2.405 1.271 -3.084 1.00 1.00 C ATOM 3 C MET A 1 3.301 1.384 -1.849 1.00 1.00 C ATOM 4 O MET A 1 3.571 0.388 -1.180 1.00 1.00 O ATOM 5 CB MET A 1 3.192 1.692 -4.327 1.00 1.00 C ATOM 6 CG MET A 1 3.200 0.579 -5.376 1.00 1.00 C ATOM 7 SD MET A 1 4.401 0.942 -6.644 1.00 1.00 S ATOM 8 CE MET A 1 5.581 -0.361 -6.338 1.00 1.00 C ATOM 0 H1 MET A 1 0.634 2.013 -3.802 1.00 1.00 H new ATOM 0 H2 MET A 1 0.681 1.810 -2.116 1.00 1.00 H new ATOM 0 H3 MET A 1 1.514 3.101 -2.840 1.00 1.00 H new ATOM 0 HA MET A 1 2.083 0.234 -3.181 1.00 1.00 H new ATOM 0 HB2 MET A 1 2.751 2.594 -4.752 1.00 1.00 H new ATOM 0 HB3 MET A 1 4.216 1.939 -4.047 1.00 1.00 H new ATOM 0 HG2 MET A 1 3.435 -0.375 -4.904 1.00 1.00 H new ATOM 0 HG3 MET A 1 2.209 0.480 -5.820 1.00 1.00 H new ATOM 0 HE1 MET A 1 6.404 -0.281 -7.049 1.00 1.00 H new ATOM 0 HE2 MET A 1 5.968 -0.270 -5.323 1.00 1.00 H new ATOM 0 HE3 MET A 1 5.093 -1.329 -6.455 1.00 1.00 H new ATOM 18 N ASP A 2 3.737 2.607 -1.584 1.00 1.00 N ATOM 19 CA ASP A 2 4.597 2.863 -0.441 1.00 1.00 C ATOM 20 C ASP A 2 4.536 4.350 -0.087 1.00 1.00 C ATOM 21 O ASP A 2 5.299 5.151 -0.624 1.00 1.00 O ATOM 22 CB ASP A 2 6.052 2.511 -0.756 1.00 1.00 C ATOM 23 CG ASP A 2 6.243 1.260 -1.618 1.00 1.00 C ATOM 24 OD1 ASP A 2 6.550 0.173 -1.106 1.00 1.00 O ATOM 25 OD2 ASP A 2 6.061 1.437 -2.882 1.00 1.00 O ATOM 0 H ASP A 2 3.511 3.431 -2.141 1.00 1.00 H new ATOM 0 HA ASP A 2 4.249 2.247 0.388 1.00 1.00 H new ATOM 0 HB2 ASP A 2 6.513 3.358 -1.264 1.00 1.00 H new ATOM 0 HB3 ASP A 2 6.588 2.372 0.183 1.00 1.00 H new ATOM 31 N ILE A 3 3.623 4.674 0.816 1.00 1.00 N ATOM 32 CA ILE A 3 3.453 6.050 1.249 1.00 1.00 C ATOM 33 C ILE A 3 3.243 6.082 2.765 1.00 1.00 C ATOM 34 O ILE A 3 2.597 5.217 3.352 1.00 1.00 O ATOM 35 CB ILE A 3 2.331 6.726 0.458 1.00 1.00 C ATOM 36 CG1 ILE A 3 2.698 6.844 -1.022 1.00 1.00 C ATOM 37 CG2 ILE A 3 1.969 8.082 1.069 1.00 1.00 C ATOM 38 CD1 ILE A 3 1.856 5.892 -1.874 1.00 1.00 C ATOM 0 H ILE A 3 2.993 4.006 1.260 1.00 1.00 H new ATOM 0 HA ILE A 3 4.353 6.629 1.040 1.00 1.00 H new ATOM 0 HB ILE A 3 1.443 6.097 0.520 1.00 1.00 H new ATOM 0 HG12 ILE A 3 2.545 7.870 -1.358 1.00 1.00 H new ATOM 0 HG13 ILE A 3 3.756 6.619 -1.157 1.00 1.00 H new ATOM 0 HG21 ILE A 3 1.169 8.541 0.488 1.00 1.00 H new ATOM 0 HG22 ILE A 3 1.635 7.940 2.097 1.00 1.00 H new ATOM 0 HG23 ILE A 3 2.844 8.731 1.058 1.00 1.00 H new ATOM 0 HD11 ILE A 3 2.137 5.996 -2.922 1.00 1.00 H new ATOM 0 HD12 ILE A 3 2.030 4.865 -1.552 1.00 1.00 H new ATOM 0 HD13 ILE A 3 0.800 6.135 -1.756 1.00 1.00 H new ATOM 50 N TYR A 4 3.811 7.114 3.392 1.00 1.00 N ATOM 51 CA TYR A 4 3.706 7.287 4.826 1.00 1.00 C ATOM 52 C TYR A 4 2.932 8.560 5.137 1.00 1.00 C ATOM 53 O TYR A 4 3.527 9.637 5.119 1.00 1.00 O ATOM 54 CB TYR A 4 5.104 7.342 5.435 1.00 1.00 C ATOM 55 CG TYR A 4 5.757 5.987 5.566 1.00 1.00 C ATOM 56 CD1 TYR A 4 5.213 5.028 6.430 1.00 1.00 C ATOM 57 CD2 TYR A 4 6.907 5.688 4.826 1.00 1.00 C ATOM 58 CE1 TYR A 4 5.818 3.772 6.553 1.00 1.00 C ATOM 59 CE2 TYR A 4 7.512 4.431 4.949 1.00 1.00 C ATOM 60 CZ TYR A 4 6.967 3.474 5.811 1.00 1.00 C ATOM 61 OH TYR A 4 7.557 2.249 5.931 1.00 1.00 O ATOM 0 H TYR A 4 4.349 7.841 2.919 1.00 1.00 H new ATOM 0 HA TYR A 4 3.168 6.444 5.259 1.00 1.00 H new ATOM 0 HB2 TYR A 4 5.735 7.983 4.819 1.00 1.00 H new ATOM 0 HB3 TYR A 4 5.045 7.805 6.420 1.00 1.00 H new ATOM 0 HD1 TYR A 4 4.326 5.258 7.002 1.00 1.00 H new ATOM 0 HD2 TYR A 4 7.328 6.427 4.160 1.00 1.00 H new ATOM 0 HE1 TYR A 4 5.399 3.033 7.220 1.00 1.00 H new ATOM 0 HE2 TYR A 4 8.399 4.201 4.378 1.00 1.00 H new ATOM 0 HH TYR A 4 8.343 2.206 5.347 1.00 1.00 H new ATOM 71 N VAL A 5 1.644 8.420 5.414 1.00 1.00 N ATOM 72 CA VAL A 5 0.815 9.571 5.725 1.00 1.00 C ATOM 73 C VAL A 5 0.469 9.558 7.214 1.00 1.00 C ATOM 74 O VAL A 5 -0.234 8.665 7.685 1.00 1.00 O ATOM 75 CB VAL A 5 -0.423 9.583 4.825 1.00 1.00 C ATOM 76 CG1 VAL A 5 -1.249 10.853 5.045 1.00 1.00 C ATOM 77 CG2 VAL A 5 -0.032 9.432 3.353 1.00 1.00 C ATOM 0 H VAL A 5 1.154 7.525 5.429 1.00 1.00 H new ATOM 0 HA VAL A 5 1.356 10.496 5.525 1.00 1.00 H new ATOM 0 HB VAL A 5 -1.043 8.729 5.097 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -2.123 10.836 4.393 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -1.573 10.901 6.085 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -0.641 11.727 4.814 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -0.930 9.444 2.735 1.00 1.00 H new ATOM 0 HG22 VAL A 5 0.619 10.257 3.063 1.00 1.00 H new ATOM 0 HG23 VAL A 5 0.494 8.488 3.211 1.00 1.00 H new ATOM 87 N CYS A 6 0.980 10.559 7.917 1.00 1.00 N ATOM 88 CA CYS A 6 0.735 10.674 9.344 1.00 1.00 C ATOM 89 C CYS A 6 -0.775 10.794 9.564 1.00 1.00 C ATOM 90 O CYS A 6 -1.499 11.256 8.684 1.00 1.00 O ATOM 91 CB CYS A 6 1.495 11.852 9.956 1.00 1.00 C ATOM 92 SG CYS A 6 1.874 11.679 11.737 1.00 1.00 S ATOM 0 H CYS A 6 1.563 11.298 7.524 1.00 1.00 H new ATOM 0 HA CYS A 6 1.106 9.784 9.852 1.00 1.00 H new ATOM 0 HB2 CYS A 6 2.430 11.985 9.411 1.00 1.00 H new ATOM 0 HB3 CYS A 6 0.909 12.759 9.810 1.00 1.00 H new ATOM 0 HG CYS A 6 2.985 11.019 11.882 1.00 1.00 H new ATOM 97 N THR A 7 -1.204 10.369 10.744 1.00 1.00 N ATOM 98 CA THR A 7 -2.614 10.422 11.090 1.00 1.00 C ATOM 99 C THR A 7 -2.862 11.494 12.154 1.00 1.00 C ATOM 100 O THR A 7 -3.948 11.566 12.726 1.00 1.00 O ATOM 101 CB THR A 7 -3.047 9.021 11.527 1.00 1.00 C ATOM 102 OG1 THR A 7 -2.113 8.671 12.543 1.00 1.00 O ATOM 103 CG2 THR A 7 -2.823 7.972 10.436 1.00 1.00 C ATOM 0 H THR A 7 -0.600 9.987 11.472 1.00 1.00 H new ATOM 0 HA THR A 7 -3.221 10.713 10.232 1.00 1.00 H new ATOM 0 HB THR A 7 -4.101 9.036 11.804 1.00 1.00 H new ATOM 0 HG1 THR A 7 -1.842 7.736 12.430 1.00 1.00 H new ATOM 0 HG21 THR A 7 -3.147 6.996 10.798 1.00 1.00 H new ATOM 0 HG22 THR A 7 -3.399 8.240 9.550 1.00 1.00 H new ATOM 0 HG23 THR A 7 -1.764 7.932 10.182 1.00 1.00 H new ATOM 111 N VAL A 8 -1.835 12.299 12.387 1.00 1.00 N ATOM 112 CA VAL A 8 -1.928 13.363 13.371 1.00 1.00 C ATOM 113 C VAL A 8 -1.761 14.714 12.673 1.00 1.00 C ATOM 114 O VAL A 8 -1.675 15.750 13.330 1.00 1.00 O ATOM 115 CB VAL A 8 -0.904 13.135 14.486 1.00 1.00 C ATOM 116 CG1 VAL A 8 0.492 13.587 14.048 1.00 1.00 C ATOM 117 CG2 VAL A 8 -1.330 13.842 15.774 1.00 1.00 C ATOM 0 H VAL A 8 -0.935 12.235 11.911 1.00 1.00 H new ATOM 0 HA VAL A 8 -2.910 13.361 13.844 1.00 1.00 H new ATOM 0 HB VAL A 8 -0.862 12.065 14.690 1.00 1.00 H new ATOM 0 HG11 VAL A 8 1.201 13.414 14.858 1.00 1.00 H new ATOM 0 HG12 VAL A 8 0.799 13.020 13.170 1.00 1.00 H new ATOM 0 HG13 VAL A 8 0.471 14.649 13.805 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -0.586 13.664 16.550 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -1.414 14.913 15.590 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -2.294 13.453 16.101 1.00 1.00 H new ATOM 127 N CYS A 9 -1.719 14.660 11.350 1.00 1.00 N ATOM 128 CA CYS A 9 -1.564 15.866 10.555 1.00 1.00 C ATOM 129 C CYS A 9 -1.932 15.538 9.107 1.00 1.00 C ATOM 130 O CYS A 9 -2.611 16.319 8.442 1.00 1.00 O ATOM 131 CB CYS A 9 -0.151 16.441 10.669 1.00 1.00 C ATOM 132 SG CYS A 9 1.193 15.223 10.430 1.00 1.00 S ATOM 0 H CYS A 9 -1.790 13.799 10.808 1.00 1.00 H new ATOM 0 HA CYS A 9 -2.232 16.641 10.931 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -0.037 17.236 9.933 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -0.038 16.898 11.652 1.00 1.00 H new ATOM 0 HG CYS A 9 0.988 14.194 11.198 1.00 1.00 H new ATOM 137 N GLY A 10 -1.468 14.380 8.659 1.00 1.00 N ATOM 138 CA GLY A 10 -1.739 13.939 7.302 1.00 1.00 C ATOM 139 C GLY A 10 -0.518 14.147 6.404 1.00 1.00 C ATOM 140 O GLY A 10 -0.574 14.007 5.184 1.00 1.00 O ATOM 0 H GLY A 10 -0.906 13.734 9.213 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -2.016 12.885 7.307 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -2.589 14.490 6.900 1.00 1.00 H new ATOM 144 N TYR A 11 0.602 14.489 7.044 1.00 1.00 N ATOM 145 CA TYR A 11 1.844 14.724 6.336 1.00 1.00 C ATOM 146 C TYR A 11 1.996 13.712 5.210 1.00 1.00 C ATOM 147 O TYR A 11 1.394 12.642 5.287 1.00 1.00 O ATOM 148 CB TYR A 11 3.012 14.624 7.314 1.00 1.00 C ATOM 149 CG TYR A 11 4.355 14.890 6.678 1.00 1.00 C ATOM 150 CD1 TYR A 11 4.515 15.975 5.807 1.00 1.00 C ATOM 151 CD2 TYR A 11 5.440 14.051 6.957 1.00 1.00 C ATOM 152 CE1 TYR A 11 5.761 16.222 5.218 1.00 1.00 C ATOM 153 CE2 TYR A 11 6.686 14.297 6.367 1.00 1.00 C ATOM 154 CZ TYR A 11 6.846 15.382 5.497 1.00 1.00 C ATOM 155 OH TYR A 11 8.059 15.621 4.922 1.00 1.00 O ATOM 0 H TYR A 11 0.665 14.608 8.055 1.00 1.00 H new ATOM 0 HA TYR A 11 1.835 15.723 5.900 1.00 1.00 H new ATOM 0 HB2 TYR A 11 2.857 15.334 8.127 1.00 1.00 H new ATOM 0 HB3 TYR A 11 3.020 13.628 7.758 1.00 1.00 H new ATOM 0 HD1 TYR A 11 3.677 16.621 5.590 1.00 1.00 H new ATOM 0 HD2 TYR A 11 5.316 13.214 7.628 1.00 1.00 H new ATOM 0 HE1 TYR A 11 5.885 17.060 4.549 1.00 1.00 H new ATOM 0 HE2 TYR A 11 7.523 13.650 6.583 1.00 1.00 H new ATOM 0 HH TYR A 11 8.702 14.946 5.223 1.00 1.00 H new ATOM 165 N GLU A 12 2.782 14.059 4.202 1.00 1.00 N ATOM 166 CA GLU A 12 2.996 13.166 3.076 1.00 1.00 C ATOM 167 C GLU A 12 4.492 13.012 2.796 1.00 1.00 C ATOM 168 O GLU A 12 5.197 13.965 2.475 1.00 1.00 O ATOM 169 CB GLU A 12 2.253 13.662 1.833 1.00 1.00 C ATOM 170 CG GLU A 12 0.901 12.963 1.687 1.00 1.00 C ATOM 171 CD GLU A 12 0.719 12.411 0.271 1.00 1.00 C ATOM 172 OE1 GLU A 12 1.286 11.359 -0.061 1.00 1.00 O ATOM 173 OE2 GLU A 12 -0.042 13.115 -0.495 1.00 1.00 O ATOM 0 H GLU A 12 3.279 14.948 4.141 1.00 1.00 H new ATOM 0 HA GLU A 12 2.592 12.187 3.333 1.00 1.00 H new ATOM 0 HB2 GLU A 12 2.104 14.740 1.900 1.00 1.00 H new ATOM 0 HB3 GLU A 12 2.859 13.479 0.946 1.00 1.00 H new ATOM 0 HG2 GLU A 12 0.828 12.151 2.410 1.00 1.00 H new ATOM 0 HG3 GLU A 12 0.098 13.665 1.914 1.00 1.00 H new ATOM 181 N TYR A 13 4.965 11.771 2.928 1.00 1.00 N ATOM 182 CA TYR A 13 6.363 11.459 2.699 1.00 1.00 C ATOM 183 C TYR A 13 6.488 10.456 1.561 1.00 1.00 C ATOM 184 O TYR A 13 5.507 9.783 1.251 1.00 1.00 O ATOM 185 CB TYR A 13 6.973 10.902 3.982 1.00 1.00 C ATOM 186 CG TYR A 13 8.385 10.394 3.805 1.00 1.00 C ATOM 187 CD1 TYR A 13 9.421 11.292 3.520 1.00 1.00 C ATOM 188 CD2 TYR A 13 8.658 9.026 3.928 1.00 1.00 C ATOM 189 CE1 TYR A 13 10.730 10.822 3.356 1.00 1.00 C ATOM 190 CE2 TYR A 13 9.966 8.557 3.764 1.00 1.00 C ATOM 191 CZ TYR A 13 11.002 9.454 3.478 1.00 1.00 C ATOM 192 OH TYR A 13 12.277 8.995 3.318 1.00 1.00 O ATOM 0 H TYR A 13 4.393 10.969 3.193 1.00 1.00 H new ATOM 0 HA TYR A 13 6.902 12.364 2.418 1.00 1.00 H new ATOM 0 HB2 TYR A 13 6.968 11.680 4.745 1.00 1.00 H new ATOM 0 HB3 TYR A 13 6.346 10.090 4.351 1.00 1.00 H new ATOM 0 HD1 TYR A 13 9.211 12.347 3.427 1.00 1.00 H new ATOM 0 HD2 TYR A 13 7.859 8.333 4.149 1.00 1.00 H new ATOM 0 HE1 TYR A 13 11.529 11.514 3.136 1.00 1.00 H new ATOM 0 HE2 TYR A 13 10.177 7.502 3.858 1.00 1.00 H new ATOM 0 HH TYR A 13 12.909 9.656 3.669 1.00 1.00 H new ATOM 202 N ASP A 14 7.671 10.375 0.970 1.00 1.00 N ATOM 203 CA ASP A 14 7.897 9.450 -0.127 1.00 1.00 C ATOM 204 C ASP A 14 9.074 8.534 0.219 1.00 1.00 C ATOM 205 O ASP A 14 10.241 8.875 0.040 1.00 1.00 O ATOM 206 CB ASP A 14 8.244 10.198 -1.415 1.00 1.00 C ATOM 207 CG ASP A 14 8.033 9.399 -2.703 1.00 1.00 C ATOM 208 OD1 ASP A 14 7.232 9.783 -3.569 1.00 1.00 O ATOM 209 OD2 ASP A 14 8.741 8.325 -2.801 1.00 1.00 O ATOM 0 H ASP A 14 8.483 10.935 1.230 1.00 1.00 H new ATOM 0 HA ASP A 14 6.983 8.876 -0.278 1.00 1.00 H new ATOM 0 HB2 ASP A 14 7.641 11.105 -1.465 1.00 1.00 H new ATOM 0 HB3 ASP A 14 9.287 10.511 -1.366 1.00 1.00 H new ATOM 215 N PRO A 15 8.734 7.346 0.725 1.00 1.00 N ATOM 216 CA PRO A 15 9.682 6.327 1.119 1.00 1.00 C ATOM 217 C PRO A 15 10.870 6.338 0.167 1.00 1.00 C ATOM 218 O PRO A 15 10.704 5.961 -0.993 1.00 1.00 O ATOM 219 CB PRO A 15 8.910 5.013 1.016 1.00 1.00 C ATOM 220 CG PRO A 15 7.494 5.481 1.464 1.00 1.00 C ATOM 221 CD PRO A 15 7.372 6.912 0.947 1.00 1.00 C ATOM 0 HA PRO A 15 10.078 6.482 2.123 1.00 1.00 H new ATOM 0 HB2 PRO A 15 8.912 4.609 0.004 1.00 1.00 H new ATOM 0 HB3 PRO A 15 9.317 4.241 1.668 1.00 1.00 H new ATOM 0 HG2 PRO A 15 6.716 4.842 1.046 1.00 1.00 H new ATOM 0 HG3 PRO A 15 7.390 5.442 2.548 1.00 1.00 H new ATOM 0 HD2 PRO A 15 6.790 6.951 0.026 1.00 1.00 H new ATOM 0 HD3 PRO A 15 6.867 7.552 1.671 1.00 1.00 H new ATOM 229 N ALA A 16 12.023 6.761 0.661 1.00 1.00 N ATOM 230 CA ALA A 16 13.218 6.813 -0.166 1.00 1.00 C ATOM 231 C ALA A 16 14.390 7.329 0.671 1.00 1.00 C ATOM 232 O ALA A 16 15.110 8.230 0.246 1.00 1.00 O ATOM 233 CB ALA A 16 12.951 7.684 -1.395 1.00 1.00 C ATOM 0 H ALA A 16 12.156 7.071 1.623 1.00 1.00 H new ATOM 0 HA ALA A 16 13.481 5.817 -0.523 1.00 1.00 H new ATOM 0 HB1 ALA A 16 13.847 7.723 -2.015 1.00 1.00 H new ATOM 0 HB2 ALA A 16 12.129 7.258 -1.971 1.00 1.00 H new ATOM 0 HB3 ALA A 16 12.686 8.692 -1.076 1.00 1.00 H new ATOM 239 N PHE A 17 14.544 6.734 1.845 1.00 1.00 N ATOM 240 CA PHE A 17 15.617 7.123 2.745 1.00 1.00 C ATOM 241 C PHE A 17 16.581 5.958 2.984 1.00 1.00 C ATOM 242 O PHE A 17 16.618 5.009 2.202 1.00 1.00 O ATOM 243 CB PHE A 17 14.967 7.510 4.075 1.00 1.00 C ATOM 244 CG PHE A 17 15.536 8.787 4.696 1.00 1.00 C ATOM 245 CD1 PHE A 17 15.751 9.883 3.921 1.00 1.00 C ATOM 246 CD2 PHE A 17 15.826 8.826 6.024 1.00 1.00 C ATOM 247 CE1 PHE A 17 16.279 11.069 4.499 1.00 1.00 C ATOM 248 CE2 PHE A 17 16.355 10.010 6.602 1.00 1.00 C ATOM 249 CZ PHE A 17 16.570 11.107 5.827 1.00 1.00 C ATOM 0 H PHE A 17 13.944 5.986 2.194 1.00 1.00 H new ATOM 0 HA PHE A 17 16.184 7.948 2.313 1.00 1.00 H new ATOM 0 HB2 PHE A 17 13.896 7.639 3.920 1.00 1.00 H new ATOM 0 HB3 PHE A 17 15.090 6.689 4.781 1.00 1.00 H new ATOM 0 HD1 PHE A 17 15.521 9.852 2.866 1.00 1.00 H new ATOM 0 HD2 PHE A 17 15.654 7.956 6.640 1.00 1.00 H new ATOM 0 HE1 PHE A 17 16.449 11.940 3.884 1.00 1.00 H new ATOM 0 HE2 PHE A 17 16.587 10.040 7.656 1.00 1.00 H new ATOM 0 HZ PHE A 17 16.972 12.008 6.266 1.00 1.00 H new ATOM 259 N GLU A 18 17.337 6.070 4.066 1.00 1.00 N ATOM 260 CA GLU A 18 18.298 5.039 4.417 1.00 1.00 C ATOM 261 C GLU A 18 18.400 4.903 5.937 1.00 1.00 C ATOM 262 O GLU A 18 18.095 3.847 6.492 1.00 1.00 O ATOM 263 CB GLU A 18 19.668 5.333 3.801 1.00 1.00 C ATOM 264 CG GLU A 18 20.598 4.125 3.929 1.00 1.00 C ATOM 265 CD GLU A 18 21.949 4.402 3.267 1.00 1.00 C ATOM 266 OE1 GLU A 18 22.156 4.028 2.103 1.00 1.00 O ATOM 267 OE2 GLU A 18 22.800 5.029 4.006 1.00 1.00 O ATOM 0 H GLU A 18 17.303 6.859 4.711 1.00 1.00 H new ATOM 0 HA GLU A 18 17.948 4.091 4.009 1.00 1.00 H new ATOM 0 HB2 GLU A 18 19.549 5.595 2.750 1.00 1.00 H new ATOM 0 HB3 GLU A 18 20.116 6.195 4.296 1.00 1.00 H new ATOM 0 HG2 GLU A 18 20.747 3.886 4.982 1.00 1.00 H new ATOM 0 HG3 GLU A 18 20.134 3.254 3.467 1.00 1.00 H new ATOM 275 N ASP A 19 18.827 5.985 6.569 1.00 1.00 N ATOM 276 CA ASP A 19 18.972 6.000 8.015 1.00 1.00 C ATOM 277 C ASP A 19 17.726 5.385 8.655 1.00 1.00 C ATOM 278 O ASP A 19 17.789 4.297 9.225 1.00 1.00 O ATOM 279 CB ASP A 19 19.116 7.430 8.540 1.00 1.00 C ATOM 280 CG ASP A 19 20.229 7.632 9.569 1.00 1.00 C ATOM 281 OD1 ASP A 19 20.175 7.091 10.684 1.00 1.00 O ATOM 282 OD2 ASP A 19 21.197 8.394 9.184 1.00 1.00 O ATOM 0 H ASP A 19 19.078 6.859 6.106 1.00 1.00 H new ATOM 0 HA ASP A 19 19.866 5.431 8.270 1.00 1.00 H new ATOM 0 HB2 ASP A 19 19.298 8.094 7.695 1.00 1.00 H new ATOM 0 HB3 ASP A 19 18.169 7.734 8.987 1.00 1.00 H new ATOM 288 N LEU A 20 16.622 6.109 8.539 1.00 1.00 N ATOM 289 CA LEU A 20 15.363 5.647 9.098 1.00 1.00 C ATOM 290 C LEU A 20 15.625 4.977 10.449 1.00 1.00 C ATOM 291 O LEU A 20 15.782 3.764 10.555 1.00 1.00 O ATOM 292 CB LEU A 20 14.629 4.751 8.099 1.00 1.00 C ATOM 293 CG LEU A 20 13.671 3.720 8.700 1.00 1.00 C ATOM 294 CD1 LEU A 20 12.777 4.359 9.765 1.00 1.00 C ATOM 295 CD2 LEU A 20 12.855 3.027 7.608 1.00 1.00 C ATOM 0 H LEU A 20 16.574 7.012 8.066 1.00 1.00 H new ATOM 0 HA LEU A 20 14.697 6.490 9.283 1.00 1.00 H new ATOM 0 HB2 LEU A 20 14.065 5.387 7.417 1.00 1.00 H new ATOM 0 HB3 LEU A 20 15.372 4.222 7.501 1.00 1.00 H new ATOM 0 HG LEU A 20 14.264 2.951 9.195 1.00 1.00 H new ATOM 0 HD11 LEU A 20 12.106 3.605 10.176 1.00 1.00 H new ATOM 0 HD12 LEU A 20 13.397 4.767 10.563 1.00 1.00 H new ATOM 0 HD13 LEU A 20 12.191 5.160 9.315 1.00 1.00 H new ATOM 0 HD21 LEU A 20 12.183 2.300 8.063 1.00 1.00 H new ATOM 0 HD22 LEU A 20 12.272 3.769 7.063 1.00 1.00 H new ATOM 0 HD23 LEU A 20 13.528 2.517 6.919 1.00 1.00 H new ATOM 307 N PRO A 21 15.669 5.809 11.493 1.00 1.00 N ATOM 308 CA PRO A 21 15.901 5.392 12.858 1.00 1.00 C ATOM 309 C PRO A 21 14.623 4.802 13.436 1.00 1.00 C ATOM 310 O PRO A 21 13.567 4.962 12.828 1.00 1.00 O ATOM 311 CB PRO A 21 16.297 6.670 13.595 1.00 1.00 C ATOM 312 CG PRO A 21 15.630 7.747 12.837 1.00 1.00 C ATOM 313 CD PRO A 21 15.489 7.242 11.403 1.00 1.00 C ATOM 0 HA PRO A 21 16.671 4.626 12.943 1.00 1.00 H new ATOM 0 HB2 PRO A 21 15.966 6.650 14.633 1.00 1.00 H new ATOM 0 HB3 PRO A 21 17.379 6.803 13.608 1.00 1.00 H new ATOM 0 HG2 PRO A 21 14.654 7.977 13.265 1.00 1.00 H new ATOM 0 HG3 PRO A 21 16.216 8.665 12.869 1.00 1.00 H new ATOM 0 HD2 PRO A 21 14.512 7.492 10.990 1.00 1.00 H new ATOM 0 HD3 PRO A 21 16.236 7.694 10.750 1.00 1.00 H new ATOM 321 N ASP A 22 14.739 4.140 14.578 1.00 1.00 N ATOM 322 CA ASP A 22 13.580 3.536 15.213 1.00 1.00 C ATOM 323 C ASP A 22 12.928 4.555 16.151 1.00 1.00 C ATOM 324 O ASP A 22 12.708 4.270 17.328 1.00 1.00 O ATOM 325 CB ASP A 22 13.981 2.317 16.046 1.00 1.00 C ATOM 326 CG ASP A 22 15.308 2.454 16.796 1.00 1.00 C ATOM 327 OD1 ASP A 22 15.389 3.130 17.831 1.00 1.00 O ATOM 328 OD2 ASP A 22 16.299 1.821 16.268 1.00 1.00 O ATOM 0 H ASP A 22 15.617 4.009 15.080 1.00 1.00 H new ATOM 0 HA ASP A 22 12.890 3.226 14.429 1.00 1.00 H new ATOM 0 HB2 ASP A 22 13.191 2.115 16.770 1.00 1.00 H new ATOM 0 HB3 ASP A 22 14.041 1.450 15.388 1.00 1.00 H new ATOM 334 N ASP A 23 12.641 5.722 15.596 1.00 1.00 N ATOM 335 CA ASP A 23 12.019 6.786 16.368 1.00 1.00 C ATOM 336 C ASP A 23 11.947 8.054 15.515 1.00 1.00 C ATOM 337 O ASP A 23 12.463 9.100 15.907 1.00 1.00 O ATOM 338 CB ASP A 23 12.834 7.105 17.622 1.00 1.00 C ATOM 339 CG ASP A 23 12.378 8.345 18.392 1.00 1.00 C ATOM 340 OD1 ASP A 23 11.368 8.977 18.045 1.00 1.00 O ATOM 341 OD2 ASP A 23 13.116 8.662 19.402 1.00 1.00 O ATOM 0 H ASP A 23 12.827 5.956 14.621 1.00 1.00 H new ATOM 0 HA ASP A 23 11.023 6.453 16.660 1.00 1.00 H new ATOM 0 HB2 ASP A 23 12.794 6.245 18.291 1.00 1.00 H new ATOM 0 HB3 ASP A 23 13.877 7.237 17.335 1.00 1.00 H new ATOM 347 N TRP A 24 11.304 7.920 14.365 1.00 1.00 N ATOM 348 CA TRP A 24 11.158 9.043 13.454 1.00 1.00 C ATOM 349 C TRP A 24 9.899 9.815 13.852 1.00 1.00 C ATOM 350 O TRP A 24 8.885 9.217 14.208 1.00 1.00 O ATOM 351 CB TRP A 24 11.133 8.568 11.999 1.00 1.00 C ATOM 352 CG TRP A 24 11.477 9.660 10.983 1.00 1.00 C ATOM 353 CD1 TRP A 24 12.563 10.442 10.949 1.00 1.00 C ATOM 354 CD2 TRP A 24 10.679 10.058 9.848 1.00 1.00 C ATOM 355 NE1 TRP A 24 12.526 11.313 9.879 1.00 1.00 N ATOM 356 CE2 TRP A 24 11.344 11.072 9.188 1.00 1.00 C ATOM 357 CE3 TRP A 24 9.439 9.579 9.392 1.00 1.00 C ATOM 358 CZ2 TRP A 24 10.846 11.693 8.036 1.00 1.00 C ATOM 359 CZ3 TRP A 24 8.955 10.209 8.240 1.00 1.00 C ATOM 360 CH2 TRP A 24 9.611 11.231 7.565 1.00 1.00 C ATOM 0 H TRP A 24 10.878 7.051 14.043 1.00 1.00 H new ATOM 0 HA TRP A 24 12.014 9.713 13.528 1.00 1.00 H new ATOM 0 HB2 TRP A 24 11.837 7.744 11.884 1.00 1.00 H new ATOM 0 HB3 TRP A 24 10.142 8.174 11.773 1.00 1.00 H new ATOM 0 HD1 TRP A 24 13.367 10.397 11.669 1.00 1.00 H new ATOM 0 HE1 TRP A 24 13.235 12.006 9.639 1.00 1.00 H new ATOM 0 HE3 TRP A 24 8.902 8.787 9.892 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 11.385 12.485 7.538 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 8.005 9.878 7.848 1.00 1.00 H new ATOM 0 HH2 TRP A 24 9.170 11.667 6.681 1.00 1.00 H new ATOM 371 N ALA A 25 10.006 11.134 13.781 1.00 1.00 N ATOM 372 CA ALA A 25 8.888 11.995 14.130 1.00 1.00 C ATOM 373 C ALA A 25 8.577 12.922 12.953 1.00 1.00 C ATOM 374 O ALA A 25 9.487 13.428 12.299 1.00 1.00 O ATOM 375 CB ALA A 25 9.219 12.767 15.409 1.00 1.00 C ATOM 0 H ALA A 25 10.849 11.627 13.487 1.00 1.00 H new ATOM 0 HA ALA A 25 7.994 11.403 14.328 1.00 1.00 H new ATOM 0 HB1 ALA A 25 8.381 13.413 15.671 1.00 1.00 H new ATOM 0 HB2 ALA A 25 9.403 12.064 16.221 1.00 1.00 H new ATOM 0 HB3 ALA A 25 10.109 13.375 15.247 1.00 1.00 H new ATOM 381 N CYS A 26 7.287 13.115 12.719 1.00 1.00 N ATOM 382 CA CYS A 26 6.844 13.973 11.632 1.00 1.00 C ATOM 383 C CYS A 26 7.647 15.274 11.689 1.00 1.00 C ATOM 384 O CYS A 26 7.932 15.819 12.753 1.00 1.00 O ATOM 385 CB CYS A 26 5.337 14.228 11.692 1.00 1.00 C ATOM 386 SG CYS A 26 4.459 14.020 10.099 1.00 1.00 S ATOM 0 H CYS A 26 6.535 12.692 13.263 1.00 1.00 H new ATOM 0 HA CYS A 26 7.024 13.478 10.678 1.00 1.00 H new ATOM 0 HB2 CYS A 26 4.897 13.551 12.424 1.00 1.00 H new ATOM 0 HB3 CYS A 26 5.168 15.242 12.054 1.00 1.00 H new ATOM 0 HG CYS A 26 3.242 14.464 10.213 1.00 1.00 H new ATOM 391 N PRO A 27 8.008 15.766 10.503 1.00 1.00 N ATOM 392 CA PRO A 27 8.769 16.984 10.321 1.00 1.00 C ATOM 393 C PRO A 27 7.836 18.184 10.405 1.00 1.00 C ATOM 394 O PRO A 27 8.248 19.282 10.035 1.00 1.00 O ATOM 395 CB PRO A 27 9.380 16.860 8.927 1.00 1.00 C ATOM 396 CG PRO A 27 8.205 16.130 8.180 1.00 1.00 C ATOM 397 CD PRO A 27 7.690 15.151 9.232 1.00 1.00 C ATOM 0 HA PRO A 27 9.537 17.124 11.082 1.00 1.00 H new ATOM 0 HB2 PRO A 27 9.615 17.829 8.487 1.00 1.00 H new ATOM 0 HB3 PRO A 27 10.301 16.277 8.926 1.00 1.00 H new ATOM 0 HG2 PRO A 27 7.430 16.829 7.865 1.00 1.00 H new ATOM 0 HG3 PRO A 27 8.553 15.615 7.285 1.00 1.00 H new ATOM 0 HD2 PRO A 27 6.617 14.989 9.129 1.00 1.00 H new ATOM 0 HD3 PRO A 27 8.170 14.177 9.134 1.00 1.00 H new ATOM 405 N VAL A 28 6.620 17.960 10.878 1.00 1.00 N ATOM 406 CA VAL A 28 5.653 19.037 10.997 1.00 1.00 C ATOM 407 C VAL A 28 5.021 18.999 12.390 1.00 1.00 C ATOM 408 O VAL A 28 5.322 19.842 13.234 1.00 1.00 O ATOM 409 CB VAL A 28 4.622 18.941 9.870 1.00 1.00 C ATOM 410 CG1 VAL A 28 3.946 20.292 9.628 1.00 1.00 C ATOM 411 CG2 VAL A 28 5.260 18.410 8.586 1.00 1.00 C ATOM 0 H VAL A 28 6.282 17.048 11.184 1.00 1.00 H new ATOM 0 HA VAL A 28 6.144 20.004 10.890 1.00 1.00 H new ATOM 0 HB VAL A 28 3.854 18.233 10.180 1.00 1.00 H new ATOM 0 HG11 VAL A 28 3.218 20.196 8.822 1.00 1.00 H new ATOM 0 HG12 VAL A 28 3.439 20.614 10.538 1.00 1.00 H new ATOM 0 HG13 VAL A 28 4.698 21.031 9.351 1.00 1.00 H new ATOM 0 HG21 VAL A 28 4.505 18.352 7.802 1.00 1.00 H new ATOM 0 HG22 VAL A 28 6.059 19.082 8.272 1.00 1.00 H new ATOM 0 HG23 VAL A 28 5.672 17.417 8.768 1.00 1.00 H new ATOM 421 N CYS A 29 4.159 18.013 12.586 1.00 1.00 N ATOM 422 CA CYS A 29 3.483 17.854 13.864 1.00 1.00 C ATOM 423 C CYS A 29 4.535 17.535 14.927 1.00 1.00 C ATOM 424 O CYS A 29 4.465 18.041 16.047 1.00 1.00 O ATOM 425 CB CYS A 29 2.393 16.781 13.797 1.00 1.00 C ATOM 426 SG CYS A 29 2.996 15.100 13.401 1.00 1.00 S ATOM 0 H CYS A 29 3.913 17.316 11.883 1.00 1.00 H new ATOM 0 HA CYS A 29 2.973 18.780 14.127 1.00 1.00 H new ATOM 0 HB2 CYS A 29 1.874 16.750 14.755 1.00 1.00 H new ATOM 0 HB3 CYS A 29 1.659 17.075 13.047 1.00 1.00 H new ATOM 0 HG CYS A 29 2.527 14.732 12.246 1.00 1.00 H new ATOM 431 N GLY A 30 5.485 16.696 14.541 1.00 1.00 N ATOM 432 CA GLY A 30 6.550 16.302 15.449 1.00 1.00 C ATOM 433 C GLY A 30 6.091 15.176 16.377 1.00 1.00 C ATOM 434 O GLY A 30 6.512 15.109 17.531 1.00 1.00 O ATOM 0 H GLY A 30 5.540 16.278 13.612 1.00 1.00 H new ATOM 0 HA2 GLY A 30 7.418 15.975 14.877 1.00 1.00 H new ATOM 0 HA3 GLY A 30 6.864 17.161 16.042 1.00 1.00 H new ATOM 438 N ALA A 31 5.234 14.321 15.840 1.00 1.00 N ATOM 439 CA ALA A 31 4.714 13.202 16.606 1.00 1.00 C ATOM 440 C ALA A 31 5.557 11.958 16.320 1.00 1.00 C ATOM 441 O ALA A 31 6.150 11.838 15.249 1.00 1.00 O ATOM 442 CB ALA A 31 3.236 12.994 16.268 1.00 1.00 C ATOM 0 H ALA A 31 4.886 14.381 14.883 1.00 1.00 H new ATOM 0 HA ALA A 31 4.779 13.406 17.675 1.00 1.00 H new ATOM 0 HB1 ALA A 31 2.846 12.154 16.843 1.00 1.00 H new ATOM 0 HB2 ALA A 31 2.676 13.895 16.516 1.00 1.00 H new ATOM 0 HB3 ALA A 31 3.132 12.784 15.203 1.00 1.00 H new ATOM 448 N SER A 32 5.586 11.064 17.297 1.00 1.00 N ATOM 449 CA SER A 32 6.346 9.832 17.165 1.00 1.00 C ATOM 450 C SER A 32 5.809 9.009 15.994 1.00 1.00 C ATOM 451 O SER A 32 4.607 9.009 15.729 1.00 1.00 O ATOM 452 CB SER A 32 6.299 9.014 18.456 1.00 1.00 C ATOM 453 OG SER A 32 4.965 8.829 18.922 1.00 1.00 O ATOM 0 H SER A 32 5.095 11.168 18.185 1.00 1.00 H new ATOM 0 HA SER A 32 7.387 10.092 16.971 1.00 1.00 H new ATOM 0 HB2 SER A 32 6.762 8.042 18.286 1.00 1.00 H new ATOM 0 HB3 SER A 32 6.885 9.516 19.225 1.00 1.00 H new ATOM 0 HG SER A 32 4.946 8.103 19.580 1.00 1.00 H new ATOM 459 N LYS A 33 6.724 8.325 15.323 1.00 1.00 N ATOM 460 CA LYS A 33 6.357 7.499 14.186 1.00 1.00 C ATOM 461 C LYS A 33 5.046 6.772 14.491 1.00 1.00 C ATOM 462 O LYS A 33 4.144 6.735 13.655 1.00 1.00 O ATOM 463 CB LYS A 33 7.507 6.561 13.812 1.00 1.00 C ATOM 464 CG LYS A 33 7.038 5.482 12.835 1.00 1.00 C ATOM 465 CD LYS A 33 8.217 4.908 12.044 1.00 1.00 C ATOM 466 CE LYS A 33 8.640 5.859 10.924 1.00 1.00 C ATOM 467 NZ LYS A 33 7.748 5.711 9.752 1.00 1.00 N ATOM 0 H LYS A 33 7.719 8.326 15.545 1.00 1.00 H new ATOM 0 HA LYS A 33 6.182 8.118 13.306 1.00 1.00 H new ATOM 0 HB2 LYS A 33 8.318 7.135 13.364 1.00 1.00 H new ATOM 0 HB3 LYS A 33 7.907 6.093 14.712 1.00 1.00 H new ATOM 0 HG2 LYS A 33 6.539 4.682 13.383 1.00 1.00 H new ATOM 0 HG3 LYS A 33 6.305 5.903 12.147 1.00 1.00 H new ATOM 0 HD2 LYS A 33 9.058 4.733 12.714 1.00 1.00 H new ATOM 0 HD3 LYS A 33 7.940 3.942 11.621 1.00 1.00 H new ATOM 0 HE2 LYS A 33 8.611 6.888 11.283 1.00 1.00 H new ATOM 0 HE3 LYS A 33 9.670 5.652 10.633 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 8.050 6.364 9.001 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 7.796 4.733 9.400 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 6.770 5.931 10.030 1.00 1.00 H new ATOM 480 N ASP A 34 4.982 6.213 15.690 1.00 1.00 N ATOM 481 CA ASP A 34 3.796 5.490 16.116 1.00 1.00 C ATOM 482 C ASP A 34 2.559 6.354 15.865 1.00 1.00 C ATOM 483 O ASP A 34 2.178 7.162 16.710 1.00 1.00 O ATOM 484 CB ASP A 34 3.852 5.171 17.612 1.00 1.00 C ATOM 485 CG ASP A 34 4.150 6.368 18.517 1.00 1.00 C ATOM 486 OD1 ASP A 34 3.256 7.163 18.839 1.00 1.00 O ATOM 487 OD2 ASP A 34 5.378 6.468 18.902 1.00 1.00 O ATOM 0 H ASP A 34 5.732 6.246 16.380 1.00 1.00 H new ATOM 0 HA ASP A 34 3.748 4.560 15.550 1.00 1.00 H new ATOM 0 HB2 ASP A 34 2.898 4.737 17.912 1.00 1.00 H new ATOM 0 HB3 ASP A 34 4.615 4.410 17.778 1.00 1.00 H new ATOM 493 N ALA A 35 1.965 6.155 14.697 1.00 1.00 N ATOM 494 CA ALA A 35 0.778 6.907 14.323 1.00 1.00 C ATOM 495 C ALA A 35 0.585 6.823 12.808 1.00 1.00 C ATOM 496 O ALA A 35 -0.540 6.909 12.317 1.00 1.00 O ATOM 497 CB ALA A 35 0.910 8.349 14.815 1.00 1.00 C ATOM 0 H ALA A 35 2.283 5.484 13.997 1.00 1.00 H new ATOM 0 HA ALA A 35 -0.109 6.483 14.793 1.00 1.00 H new ATOM 0 HB1 ALA A 35 0.020 8.912 14.534 1.00 1.00 H new ATOM 0 HB2 ALA A 35 1.016 8.355 15.900 1.00 1.00 H new ATOM 0 HB3 ALA A 35 1.788 8.809 14.362 1.00 1.00 H new ATOM 503 N PHE A 36 1.698 6.657 12.108 1.00 1.00 N ATOM 504 CA PHE A 36 1.665 6.563 10.659 1.00 1.00 C ATOM 505 C PHE A 36 1.030 5.244 10.211 1.00 1.00 C ATOM 506 O PHE A 36 1.264 4.200 10.818 1.00 1.00 O ATOM 507 CB PHE A 36 3.115 6.607 10.174 1.00 1.00 C ATOM 508 CG PHE A 36 3.695 8.020 10.077 1.00 1.00 C ATOM 509 CD1 PHE A 36 3.943 8.733 11.208 1.00 1.00 C ATOM 510 CD2 PHE A 36 3.962 8.563 8.858 1.00 1.00 C ATOM 511 CE1 PHE A 36 4.480 10.044 11.117 1.00 1.00 C ATOM 512 CE2 PHE A 36 4.499 9.875 8.768 1.00 1.00 C ATOM 513 CZ PHE A 36 4.747 10.587 9.900 1.00 1.00 C ATOM 0 H PHE A 36 2.629 6.585 12.518 1.00 1.00 H new ATOM 0 HA PHE A 36 1.074 7.380 10.246 1.00 1.00 H new ATOM 0 HB2 PHE A 36 3.732 6.017 10.852 1.00 1.00 H new ATOM 0 HB3 PHE A 36 3.175 6.133 9.194 1.00 1.00 H new ATOM 0 HD1 PHE A 36 3.731 8.302 12.175 1.00 1.00 H new ATOM 0 HD2 PHE A 36 3.766 7.997 7.960 1.00 1.00 H new ATOM 0 HE1 PHE A 36 4.676 10.610 12.015 1.00 1.00 H new ATOM 0 HE2 PHE A 36 4.710 10.307 7.801 1.00 1.00 H new ATOM 0 HZ PHE A 36 5.156 11.584 9.832 1.00 1.00 H new ATOM 523 N GLU A 37 0.241 5.335 9.151 1.00 1.00 N ATOM 524 CA GLU A 37 -0.429 4.162 8.614 1.00 1.00 C ATOM 525 C GLU A 37 -0.179 4.051 7.109 1.00 1.00 C ATOM 526 O GLU A 37 -0.490 4.972 6.355 1.00 1.00 O ATOM 527 CB GLU A 37 -1.927 4.197 8.921 1.00 1.00 C ATOM 528 CG GLU A 37 -2.557 2.815 8.740 1.00 1.00 C ATOM 529 CD GLU A 37 -3.363 2.415 9.978 1.00 1.00 C ATOM 530 OE1 GLU A 37 -3.123 2.944 11.072 1.00 1.00 O ATOM 531 OE2 GLU A 37 -4.269 1.519 9.771 1.00 1.00 O ATOM 0 H GLU A 37 0.050 6.202 8.649 1.00 1.00 H new ATOM 0 HA GLU A 37 -0.014 3.277 9.097 1.00 1.00 H new ATOM 0 HB2 GLU A 37 -2.084 4.541 9.943 1.00 1.00 H new ATOM 0 HB3 GLU A 37 -2.420 4.914 8.264 1.00 1.00 H new ATOM 0 HG2 GLU A 37 -3.206 2.819 7.864 1.00 1.00 H new ATOM 0 HG3 GLU A 37 -1.777 2.077 8.555 1.00 1.00 H new ATOM 539 N LYS A 38 0.380 2.915 6.715 1.00 1.00 N ATOM 540 CA LYS A 38 0.674 2.673 5.314 1.00 1.00 C ATOM 541 C LYS A 38 -0.630 2.682 4.514 1.00 1.00 C ATOM 542 O LYS A 38 -1.486 1.822 4.706 1.00 1.00 O ATOM 543 CB LYS A 38 1.484 1.384 5.152 1.00 1.00 C ATOM 544 CG LYS A 38 1.835 1.138 3.684 1.00 1.00 C ATOM 545 CD LYS A 38 3.237 0.541 3.547 1.00 1.00 C ATOM 546 CE LYS A 38 4.276 1.635 3.292 1.00 1.00 C ATOM 547 NZ LYS A 38 5.563 1.039 2.867 1.00 1.00 N ATOM 0 H LYS A 38 0.637 2.153 7.343 1.00 1.00 H new ATOM 0 HA LYS A 38 1.300 3.470 4.914 1.00 1.00 H new ATOM 0 HB2 LYS A 38 2.398 1.448 5.742 1.00 1.00 H new ATOM 0 HB3 LYS A 38 0.913 0.540 5.539 1.00 1.00 H new ATOM 0 HG2 LYS A 38 1.104 0.463 3.240 1.00 1.00 H new ATOM 0 HG3 LYS A 38 1.780 2.076 3.131 1.00 1.00 H new ATOM 0 HD2 LYS A 38 3.494 -0.005 4.455 1.00 1.00 H new ATOM 0 HD3 LYS A 38 3.252 -0.178 2.728 1.00 1.00 H new ATOM 0 HE2 LYS A 38 3.913 2.317 2.523 1.00 1.00 H new ATOM 0 HE3 LYS A 38 4.423 2.224 4.198 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 6.257 1.795 2.698 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 5.916 0.406 3.613 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 5.422 0.497 1.991 1.00 1.00 H new ATOM 560 N GLN A 39 -0.739 3.668 3.634 1.00 1.00 N ATOM 561 CA GLN A 39 -1.924 3.802 2.805 1.00 1.00 C ATOM 562 C GLN A 39 -1.588 3.485 1.346 1.00 1.00 C ATOM 563 O GLN A 39 -1.061 2.416 1.045 1.00 1.00 O ATOM 564 CB GLN A 39 -2.531 5.200 2.936 1.00 1.00 C ATOM 565 CG GLN A 39 -3.985 5.214 2.462 1.00 1.00 C ATOM 566 CD GLN A 39 -4.453 6.642 2.171 1.00 1.00 C ATOM 567 OE1 GLN A 39 -4.058 7.267 1.202 1.00 1.00 O ATOM 568 NE2 GLN A 39 -5.316 7.121 3.064 1.00 1.00 N ATOM 0 H GLN A 39 -0.026 4.381 3.478 1.00 1.00 H new ATOM 0 HA GLN A 39 -2.669 3.085 3.151 1.00 1.00 H new ATOM 0 HB2 GLN A 39 -2.480 5.526 3.975 1.00 1.00 H new ATOM 0 HB3 GLN A 39 -1.947 5.910 2.350 1.00 1.00 H new ATOM 0 HG2 GLN A 39 -4.084 4.605 1.564 1.00 1.00 H new ATOM 0 HG3 GLN A 39 -4.624 4.766 3.223 1.00 1.00 H new ATOM 0 HE21 GLN A 39 -5.606 6.544 3.854 1.00 1.00 H new ATOM 0 HE22 GLN A 39 -5.688 8.065 2.959 1.00 1.00 H new TER 577 GLN A 39