USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=12 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 6 CYS SG : rot 88:sc= 0.523 USER MOD Set 1.2: A 9 CYS SG : rot -95:sc= 1.48 USER MOD Set 1.3: A 26 CYS SG : rot -152:sc= -1.83 USER MOD Set 1.4: A 29 CYS SG : rot 170:sc= -0.578 USER MOD Single : A 1 MET CE :methyl 155:sc= -0.105 (180deg=-0.662) USER MOD Single : A 1 MET N :NH3+ -121:sc= 0.0112 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -152:sc= 0.264 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0382 USER MOD Single : A 32 SER OG : rot -2:sc= 0.348 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -156:sc= -0.255 (180deg=-1.06) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0.024) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 7.571 0.556 -2.648 1.00 1.00 N ATOM 2 CA MET A 1 6.131 0.439 -2.795 1.00 1.00 C ATOM 3 C MET A 1 5.430 0.559 -1.440 1.00 1.00 C ATOM 4 O MET A 1 5.100 -0.448 -0.816 1.00 1.00 O ATOM 5 CB MET A 1 5.791 -0.913 -3.427 1.00 1.00 C ATOM 6 CG MET A 1 5.563 -0.770 -4.934 1.00 1.00 C ATOM 7 SD MET A 1 4.972 -2.313 -5.611 1.00 1.00 S ATOM 8 CE MET A 1 3.310 -2.319 -4.959 1.00 1.00 C ATOM 0 H1 MET A 1 7.914 1.358 -3.214 1.00 1.00 H new ATOM 0 H2 MET A 1 7.806 0.713 -1.647 1.00 1.00 H new ATOM 0 H3 MET A 1 8.026 -0.320 -2.977 1.00 1.00 H new ATOM 0 HA MET A 1 5.783 1.249 -3.436 1.00 1.00 H new ATOM 0 HB2 MET A 1 6.601 -1.619 -3.243 1.00 1.00 H new ATOM 0 HB3 MET A 1 4.897 -1.324 -2.957 1.00 1.00 H new ATOM 0 HG2 MET A 1 4.840 0.022 -5.127 1.00 1.00 H new ATOM 0 HG3 MET A 1 6.492 -0.480 -5.425 1.00 1.00 H new ATOM 0 HE1 MET A 1 2.671 -2.928 -5.598 1.00 1.00 H new ATOM 0 HE2 MET A 1 3.316 -2.734 -3.951 1.00 1.00 H new ATOM 0 HE3 MET A 1 2.927 -1.299 -4.929 1.00 1.00 H new ATOM 18 N ASP A 2 5.222 1.800 -1.025 1.00 1.00 N ATOM 19 CA ASP A 2 4.566 2.066 0.243 1.00 1.00 C ATOM 20 C ASP A 2 4.488 3.577 0.467 1.00 1.00 C ATOM 21 O ASP A 2 5.182 4.343 -0.201 1.00 1.00 O ATOM 22 CB ASP A 2 5.350 1.456 1.407 1.00 1.00 C ATOM 23 CG ASP A 2 6.849 1.762 1.407 1.00 1.00 C ATOM 24 OD1 ASP A 2 7.590 1.330 0.511 1.00 1.00 O ATOM 25 OD2 ASP A 2 7.257 2.486 2.394 1.00 1.00 O ATOM 0 H ASP A 2 5.497 2.633 -1.546 1.00 1.00 H new ATOM 0 HA ASP A 2 3.571 1.623 0.206 1.00 1.00 H new ATOM 0 HB2 ASP A 2 4.921 1.815 2.342 1.00 1.00 H new ATOM 0 HB3 ASP A 2 5.215 0.375 1.389 1.00 1.00 H new ATOM 31 N ILE A 3 3.638 3.961 1.407 1.00 1.00 N ATOM 32 CA ILE A 3 3.460 5.368 1.725 1.00 1.00 C ATOM 33 C ILE A 3 3.157 5.513 3.218 1.00 1.00 C ATOM 34 O ILE A 3 2.476 4.693 3.830 1.00 1.00 O ATOM 35 CB ILE A 3 2.400 5.994 0.819 1.00 1.00 C ATOM 36 CG1 ILE A 3 2.906 6.108 -0.620 1.00 1.00 C ATOM 37 CG2 ILE A 3 1.931 7.342 1.370 1.00 1.00 C ATOM 38 CD1 ILE A 3 1.795 6.586 -1.558 1.00 1.00 C ATOM 0 H ILE A 3 3.065 3.323 1.959 1.00 1.00 H new ATOM 0 HA ILE A 3 4.378 5.922 1.529 1.00 1.00 H new ATOM 0 HB ILE A 3 1.533 5.334 0.804 1.00 1.00 H new ATOM 0 HG12 ILE A 3 3.744 6.803 -0.660 1.00 1.00 H new ATOM 0 HG13 ILE A 3 3.278 5.140 -0.956 1.00 1.00 H new ATOM 0 HG21 ILE A 3 1.177 7.764 0.705 1.00 1.00 H new ATOM 0 HG22 ILE A 3 1.502 7.200 2.362 1.00 1.00 H new ATOM 0 HG23 ILE A 3 2.779 8.023 1.436 1.00 1.00 H new ATOM 0 HD11 ILE A 3 2.183 6.658 -2.574 1.00 1.00 H new ATOM 0 HD12 ILE A 3 0.968 5.876 -1.534 1.00 1.00 H new ATOM 0 HD13 ILE A 3 1.442 7.565 -1.234 1.00 1.00 H new ATOM 50 N TYR A 4 3.685 6.593 3.799 1.00 1.00 N ATOM 51 CA TYR A 4 3.492 6.874 5.208 1.00 1.00 C ATOM 52 C TYR A 4 2.938 8.281 5.382 1.00 1.00 C ATOM 53 O TYR A 4 3.721 9.203 5.603 1.00 1.00 O ATOM 54 CB TYR A 4 4.821 6.719 5.943 1.00 1.00 C ATOM 55 CG TYR A 4 5.230 5.281 6.153 1.00 1.00 C ATOM 56 CD1 TYR A 4 4.789 4.586 7.285 1.00 1.00 C ATOM 57 CD2 TYR A 4 6.050 4.643 5.214 1.00 1.00 C ATOM 58 CE1 TYR A 4 5.168 3.253 7.479 1.00 1.00 C ATOM 59 CE2 TYR A 4 6.430 3.310 5.410 1.00 1.00 C ATOM 60 CZ TYR A 4 5.989 2.615 6.542 1.00 1.00 C ATOM 61 OH TYR A 4 6.358 1.315 6.731 1.00 1.00 O ATOM 0 H TYR A 4 4.250 7.284 3.306 1.00 1.00 H new ATOM 0 HA TYR A 4 2.775 6.169 5.629 1.00 1.00 H new ATOM 0 HB2 TYR A 4 5.601 7.231 5.379 1.00 1.00 H new ATOM 0 HB3 TYR A 4 4.751 7.214 6.912 1.00 1.00 H new ATOM 0 HD1 TYR A 4 4.156 5.078 8.009 1.00 1.00 H new ATOM 0 HD2 TYR A 4 6.389 5.179 4.340 1.00 1.00 H new ATOM 0 HE1 TYR A 4 4.827 2.716 8.352 1.00 1.00 H new ATOM 0 HE2 TYR A 4 7.064 2.818 4.687 1.00 1.00 H new ATOM 0 HH TYR A 4 6.927 1.025 5.988 1.00 1.00 H new ATOM 71 N VAL A 5 1.625 8.417 5.283 1.00 1.00 N ATOM 72 CA VAL A 5 0.995 9.719 5.434 1.00 1.00 C ATOM 73 C VAL A 5 0.514 9.883 6.877 1.00 1.00 C ATOM 74 O VAL A 5 -0.313 9.108 7.353 1.00 1.00 O ATOM 75 CB VAL A 5 -0.130 9.877 4.408 1.00 1.00 C ATOM 76 CG1 VAL A 5 -0.999 11.094 4.732 1.00 1.00 C ATOM 77 CG2 VAL A 5 0.433 9.969 2.988 1.00 1.00 C ATOM 0 H VAL A 5 0.979 7.649 5.100 1.00 1.00 H new ATOM 0 HA VAL A 5 1.712 10.516 5.237 1.00 1.00 H new ATOM 0 HB VAL A 5 -0.761 8.990 4.462 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -1.791 11.184 3.988 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -1.442 10.972 5.721 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -0.384 11.994 4.718 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -0.387 10.081 2.278 1.00 1.00 H new ATOM 0 HG22 VAL A 5 1.096 10.831 2.915 1.00 1.00 H new ATOM 0 HG23 VAL A 5 0.991 9.061 2.758 1.00 1.00 H new ATOM 87 N CYS A 6 1.055 10.900 7.534 1.00 1.00 N ATOM 88 CA CYS A 6 0.692 11.176 8.913 1.00 1.00 C ATOM 89 C CYS A 6 -0.830 11.313 8.991 1.00 1.00 C ATOM 90 O CYS A 6 -1.468 11.741 8.031 1.00 1.00 O ATOM 91 CB CYS A 6 1.405 12.419 9.448 1.00 1.00 C ATOM 92 SG CYS A 6 1.396 12.587 11.270 1.00 1.00 S ATOM 0 H CYS A 6 1.741 11.542 7.136 1.00 1.00 H new ATOM 0 HA CYS A 6 1.015 10.351 9.548 1.00 1.00 H new ATOM 0 HB2 CYS A 6 2.439 12.403 9.104 1.00 1.00 H new ATOM 0 HB3 CYS A 6 0.938 13.303 9.014 1.00 1.00 H new ATOM 0 HG CYS A 6 2.416 11.954 11.769 1.00 1.00 H new ATOM 97 N THR A 7 -1.367 10.944 10.144 1.00 1.00 N ATOM 98 CA THR A 7 -2.802 11.020 10.361 1.00 1.00 C ATOM 99 C THR A 7 -3.133 12.135 11.354 1.00 1.00 C ATOM 100 O THR A 7 -4.223 12.161 11.924 1.00 1.00 O ATOM 101 CB THR A 7 -3.287 9.641 10.812 1.00 1.00 C ATOM 102 OG1 THR A 7 -2.420 9.304 11.892 1.00 1.00 O ATOM 103 CG2 THR A 7 -3.019 8.555 9.768 1.00 1.00 C ATOM 0 H THR A 7 -0.834 10.591 10.939 1.00 1.00 H new ATOM 0 HA THR A 7 -3.327 11.280 9.442 1.00 1.00 H new ATOM 0 HB THR A 7 -4.355 9.684 11.025 1.00 1.00 H new ATOM 0 HG1 THR A 7 -2.340 8.329 11.956 1.00 1.00 H new ATOM 0 HG21 THR A 7 -3.383 7.597 10.138 1.00 1.00 H new ATOM 0 HG22 THR A 7 -3.536 8.806 8.842 1.00 1.00 H new ATOM 0 HG23 THR A 7 -1.948 8.488 9.579 1.00 1.00 H new ATOM 111 N VAL A 8 -2.172 13.030 11.531 1.00 1.00 N ATOM 112 CA VAL A 8 -2.348 14.146 12.447 1.00 1.00 C ATOM 113 C VAL A 8 -2.370 15.453 11.651 1.00 1.00 C ATOM 114 O VAL A 8 -3.281 16.264 11.809 1.00 1.00 O ATOM 115 CB VAL A 8 -1.260 14.117 13.521 1.00 1.00 C ATOM 116 CG1 VAL A 8 -1.062 15.504 14.138 1.00 1.00 C ATOM 117 CG2 VAL A 8 -1.578 13.078 14.597 1.00 1.00 C ATOM 0 H VAL A 8 -1.269 13.006 11.056 1.00 1.00 H new ATOM 0 HA VAL A 8 -3.302 14.067 12.969 1.00 1.00 H new ATOM 0 HB VAL A 8 -0.325 13.826 13.042 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -0.283 15.456 14.899 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -0.767 16.209 13.361 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -1.995 15.836 14.594 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -0.788 13.079 15.348 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -2.529 13.323 15.070 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -1.644 12.090 14.141 1.00 1.00 H new ATOM 127 N CYS A 9 -1.355 15.617 10.816 1.00 1.00 N ATOM 128 CA CYS A 9 -1.247 16.812 9.997 1.00 1.00 C ATOM 129 C CYS A 9 -1.532 16.426 8.544 1.00 1.00 C ATOM 130 O CYS A 9 -1.862 17.281 7.724 1.00 1.00 O ATOM 131 CB CYS A 9 0.120 17.481 10.151 1.00 1.00 C ATOM 132 SG CYS A 9 1.541 16.328 10.173 1.00 1.00 S ATOM 0 H CYS A 9 -0.600 14.943 10.689 1.00 1.00 H new ATOM 0 HA CYS A 9 -1.979 17.549 10.327 1.00 1.00 H new ATOM 0 HB2 CYS A 9 0.257 18.188 9.333 1.00 1.00 H new ATOM 0 HB3 CYS A 9 0.124 18.058 11.076 1.00 1.00 H new ATOM 0 HG CYS A 9 1.858 16.054 11.403 1.00 1.00 H new ATOM 137 N GLY A 10 -1.395 15.138 8.270 1.00 1.00 N ATOM 138 CA GLY A 10 -1.634 14.628 6.930 1.00 1.00 C ATOM 139 C GLY A 10 -0.362 14.696 6.082 1.00 1.00 C ATOM 140 O GLY A 10 -0.394 14.670 4.853 1.00 1.00 O ATOM 0 H GLY A 10 -1.121 14.431 8.953 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -1.983 13.597 6.986 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -2.425 15.207 6.453 1.00 1.00 H new ATOM 144 N TYR A 11 0.775 14.788 6.776 1.00 1.00 N ATOM 145 CA TYR A 11 2.064 14.864 6.120 1.00 1.00 C ATOM 146 C TYR A 11 2.209 13.717 5.131 1.00 1.00 C ATOM 147 O TYR A 11 1.564 12.685 5.316 1.00 1.00 O ATOM 148 CB TYR A 11 3.171 14.815 7.170 1.00 1.00 C ATOM 149 CG TYR A 11 4.552 15.042 6.603 1.00 1.00 C ATOM 150 CD1 TYR A 11 4.755 16.030 5.632 1.00 1.00 C ATOM 151 CD2 TYR A 11 5.628 14.265 7.048 1.00 1.00 C ATOM 152 CE1 TYR A 11 6.034 16.241 5.105 1.00 1.00 C ATOM 153 CE2 TYR A 11 6.907 14.476 6.520 1.00 1.00 C ATOM 154 CZ TYR A 11 7.111 15.464 5.550 1.00 1.00 C ATOM 155 OH TYR A 11 8.358 15.669 5.036 1.00 1.00 O ATOM 0 H TYR A 11 0.819 14.811 7.795 1.00 1.00 H new ATOM 0 HA TYR A 11 2.142 15.802 5.571 1.00 1.00 H new ATOM 0 HB2 TYR A 11 2.972 15.569 7.932 1.00 1.00 H new ATOM 0 HB3 TYR A 11 3.146 13.845 7.667 1.00 1.00 H new ATOM 0 HD1 TYR A 11 3.924 16.629 5.290 1.00 1.00 H new ATOM 0 HD2 TYR A 11 5.471 13.504 7.798 1.00 1.00 H new ATOM 0 HE1 TYR A 11 6.191 17.003 4.355 1.00 1.00 H new ATOM 0 HE2 TYR A 11 7.737 13.876 6.862 1.00 1.00 H new ATOM 0 HH TYR A 11 8.990 15.047 5.453 1.00 1.00 H new ATOM 165 N GLU A 12 3.037 13.910 4.114 1.00 1.00 N ATOM 166 CA GLU A 12 3.248 12.879 3.114 1.00 1.00 C ATOM 167 C GLU A 12 4.712 12.436 3.107 1.00 1.00 C ATOM 168 O GLU A 12 5.638 13.244 3.086 1.00 1.00 O ATOM 169 CB GLU A 12 2.815 13.363 1.728 1.00 1.00 C ATOM 170 CG GLU A 12 1.448 12.788 1.349 1.00 1.00 C ATOM 171 CD GLU A 12 1.596 11.435 0.651 1.00 1.00 C ATOM 172 OE1 GLU A 12 2.585 10.722 0.883 1.00 1.00 O ATOM 173 OE2 GLU A 12 0.639 11.130 -0.158 1.00 1.00 O ATOM 0 H GLU A 12 3.570 14.766 3.962 1.00 1.00 H new ATOM 0 HA GLU A 12 2.630 12.019 3.372 1.00 1.00 H new ATOM 0 HB2 GLU A 12 2.771 14.452 1.716 1.00 1.00 H new ATOM 0 HB3 GLU A 12 3.557 13.066 0.987 1.00 1.00 H new ATOM 0 HG2 GLU A 12 0.837 12.674 2.244 1.00 1.00 H new ATOM 0 HG3 GLU A 12 0.926 13.484 0.693 1.00 1.00 H new ATOM 181 N TYR A 13 4.903 11.115 3.125 1.00 1.00 N ATOM 182 CA TYR A 13 6.232 10.536 3.122 1.00 1.00 C ATOM 183 C TYR A 13 6.422 9.686 1.875 1.00 1.00 C ATOM 184 O TYR A 13 5.436 9.391 1.200 1.00 1.00 O ATOM 185 CB TYR A 13 6.420 9.697 4.383 1.00 1.00 C ATOM 186 CG TYR A 13 7.726 8.939 4.413 1.00 1.00 C ATOM 187 CD1 TYR A 13 8.910 9.599 4.765 1.00 1.00 C ATOM 188 CD2 TYR A 13 7.754 7.578 4.088 1.00 1.00 C ATOM 189 CE1 TYR A 13 10.121 8.897 4.792 1.00 1.00 C ATOM 190 CE2 TYR A 13 8.964 6.876 4.115 1.00 1.00 C ATOM 191 CZ TYR A 13 10.148 7.534 4.467 1.00 1.00 C ATOM 192 OH TYR A 13 11.327 6.851 4.493 1.00 1.00 O ATOM 0 H TYR A 13 4.146 10.431 3.142 1.00 1.00 H new ATOM 0 HA TYR A 13 6.980 11.329 3.113 1.00 1.00 H new ATOM 0 HB2 TYR A 13 6.367 10.349 5.255 1.00 1.00 H new ATOM 0 HB3 TYR A 13 5.596 8.988 4.465 1.00 1.00 H new ATOM 0 HD1 TYR A 13 8.889 10.649 5.016 1.00 1.00 H new ATOM 0 HD2 TYR A 13 6.841 7.069 3.816 1.00 1.00 H new ATOM 0 HE1 TYR A 13 11.034 9.406 5.063 1.00 1.00 H new ATOM 0 HE2 TYR A 13 8.984 5.826 3.864 1.00 1.00 H new ATOM 0 HH TYR A 13 11.169 5.917 4.243 1.00 1.00 H new ATOM 202 N ASP A 14 7.662 9.312 1.595 1.00 1.00 N ATOM 203 CA ASP A 14 7.953 8.499 0.427 1.00 1.00 C ATOM 204 C ASP A 14 9.026 7.467 0.783 1.00 1.00 C ATOM 205 O ASP A 14 9.989 7.746 1.495 1.00 1.00 O ATOM 206 CB ASP A 14 8.486 9.357 -0.722 1.00 1.00 C ATOM 207 CG ASP A 14 8.228 8.793 -2.122 1.00 1.00 C ATOM 208 OD1 ASP A 14 9.147 8.291 -2.787 1.00 1.00 O ATOM 209 OD2 ASP A 14 7.009 8.886 -2.532 1.00 1.00 O ATOM 0 H ASP A 14 8.477 9.557 2.157 1.00 1.00 H new ATOM 0 HA ASP A 14 7.028 8.013 0.116 1.00 1.00 H new ATOM 0 HB2 ASP A 14 8.035 10.347 -0.656 1.00 1.00 H new ATOM 0 HB3 ASP A 14 9.560 9.487 -0.591 1.00 1.00 H new ATOM 215 N PRO A 15 8.834 6.251 0.266 1.00 1.00 N ATOM 216 CA PRO A 15 9.721 5.128 0.473 1.00 1.00 C ATOM 217 C PRO A 15 11.006 5.341 -0.315 1.00 1.00 C ATOM 218 O PRO A 15 11.043 4.998 -1.496 1.00 1.00 O ATOM 219 CB PRO A 15 8.952 3.919 -0.053 1.00 1.00 C ATOM 220 CG PRO A 15 8.093 4.540 -1.178 1.00 1.00 C ATOM 221 CD PRO A 15 7.712 5.889 -0.573 1.00 1.00 C ATOM 0 HA PRO A 15 10.005 4.999 1.517 1.00 1.00 H new ATOM 0 HB2 PRO A 15 9.620 3.145 -0.431 1.00 1.00 H new ATOM 0 HB3 PRO A 15 8.338 3.459 0.721 1.00 1.00 H new ATOM 0 HG2 PRO A 15 8.654 4.652 -2.106 1.00 1.00 H new ATOM 0 HG3 PRO A 15 7.217 3.932 -1.406 1.00 1.00 H new ATOM 0 HD2 PRO A 15 7.541 6.636 -1.348 1.00 1.00 H new ATOM 0 HD3 PRO A 15 6.792 5.816 0.007 1.00 1.00 H new ATOM 229 N ALA A 16 12.019 5.894 0.337 1.00 1.00 N ATOM 230 CA ALA A 16 13.288 6.143 -0.324 1.00 1.00 C ATOM 231 C ALA A 16 14.156 7.034 0.568 1.00 1.00 C ATOM 232 O ALA A 16 14.387 8.200 0.248 1.00 1.00 O ATOM 233 CB ALA A 16 13.036 6.763 -1.699 1.00 1.00 C ATOM 0 H ALA A 16 11.986 6.176 1.317 1.00 1.00 H new ATOM 0 HA ALA A 16 13.827 5.209 -0.483 1.00 1.00 H new ATOM 0 HB1 ALA A 16 13.989 6.949 -2.194 1.00 1.00 H new ATOM 0 HB2 ALA A 16 12.441 6.078 -2.303 1.00 1.00 H new ATOM 0 HB3 ALA A 16 12.498 7.704 -1.581 1.00 1.00 H new ATOM 239 N PHE A 17 14.612 6.453 1.667 1.00 1.00 N ATOM 240 CA PHE A 17 15.449 7.180 2.605 1.00 1.00 C ATOM 241 C PHE A 17 16.596 6.302 3.112 1.00 1.00 C ATOM 242 O PHE A 17 16.581 5.086 2.923 1.00 1.00 O ATOM 243 CB PHE A 17 14.560 7.570 3.787 1.00 1.00 C ATOM 244 CG PHE A 17 13.957 8.971 3.676 1.00 1.00 C ATOM 245 CD1 PHE A 17 13.093 9.261 2.667 1.00 1.00 C ATOM 246 CD2 PHE A 17 14.284 9.927 4.586 1.00 1.00 C ATOM 247 CE1 PHE A 17 12.533 10.562 2.563 1.00 1.00 C ATOM 248 CE2 PHE A 17 13.724 11.228 4.483 1.00 1.00 C ATOM 249 CZ PHE A 17 12.860 11.518 3.474 1.00 1.00 C ATOM 0 H PHE A 17 14.418 5.487 1.929 1.00 1.00 H new ATOM 0 HA PHE A 17 15.884 8.052 2.117 1.00 1.00 H new ATOM 0 HB2 PHE A 17 13.752 6.844 3.876 1.00 1.00 H new ATOM 0 HB3 PHE A 17 15.145 7.509 4.704 1.00 1.00 H new ATOM 0 HD1 PHE A 17 12.832 8.502 1.944 1.00 1.00 H new ATOM 0 HD2 PHE A 17 14.970 9.697 5.388 1.00 1.00 H new ATOM 0 HE1 PHE A 17 11.848 10.792 1.761 1.00 1.00 H new ATOM 0 HE2 PHE A 17 13.984 11.987 5.206 1.00 1.00 H new ATOM 0 HZ PHE A 17 12.433 12.507 3.396 1.00 1.00 H new ATOM 259 N GLU A 18 17.559 6.951 3.747 1.00 1.00 N ATOM 260 CA GLU A 18 18.711 6.245 4.283 1.00 1.00 C ATOM 261 C GLU A 18 18.318 5.464 5.539 1.00 1.00 C ATOM 262 O GLU A 18 18.728 5.812 6.645 1.00 1.00 O ATOM 263 CB GLU A 18 19.860 7.211 4.577 1.00 1.00 C ATOM 264 CG GLU A 18 19.355 8.458 5.307 1.00 1.00 C ATOM 265 CD GLU A 18 20.490 9.141 6.073 1.00 1.00 C ATOM 266 OE1 GLU A 18 21.335 8.458 6.670 1.00 1.00 O ATOM 267 OE2 GLU A 18 20.476 10.430 6.032 1.00 1.00 O ATOM 0 H GLU A 18 17.566 7.959 3.903 1.00 1.00 H new ATOM 0 HA GLU A 18 19.059 5.537 3.531 1.00 1.00 H new ATOM 0 HB2 GLU A 18 20.614 6.710 5.184 1.00 1.00 H new ATOM 0 HB3 GLU A 18 20.343 7.502 3.644 1.00 1.00 H new ATOM 0 HG2 GLU A 18 18.925 9.156 4.588 1.00 1.00 H new ATOM 0 HG3 GLU A 18 18.559 8.182 5.999 1.00 1.00 H new ATOM 275 N ASP A 19 17.526 4.423 5.326 1.00 1.00 N ATOM 276 CA ASP A 19 17.072 3.590 6.427 1.00 1.00 C ATOM 277 C ASP A 19 16.243 4.437 7.394 1.00 1.00 C ATOM 278 O ASP A 19 16.227 5.663 7.294 1.00 1.00 O ATOM 279 CB ASP A 19 18.256 3.009 7.203 1.00 1.00 C ATOM 280 CG ASP A 19 18.579 1.547 6.889 1.00 1.00 C ATOM 281 OD1 ASP A 19 17.995 0.624 7.477 1.00 1.00 O ATOM 282 OD2 ASP A 19 19.485 1.369 5.988 1.00 1.00 O ATOM 0 H ASP A 19 17.187 4.137 4.407 1.00 1.00 H new ATOM 0 HA ASP A 19 16.479 2.776 6.011 1.00 1.00 H new ATOM 0 HB2 ASP A 19 19.139 3.613 6.995 1.00 1.00 H new ATOM 0 HB3 ASP A 19 18.052 3.099 8.270 1.00 1.00 H new ATOM 288 N LEU A 20 15.576 3.751 8.310 1.00 1.00 N ATOM 289 CA LEU A 20 14.747 4.426 9.294 1.00 1.00 C ATOM 290 C LEU A 20 15.381 4.274 10.678 1.00 1.00 C ATOM 291 O LEU A 20 15.919 3.230 11.039 1.00 1.00 O ATOM 292 CB LEU A 20 13.305 3.917 9.219 1.00 1.00 C ATOM 293 CG LEU A 20 12.228 4.984 9.006 1.00 1.00 C ATOM 294 CD1 LEU A 20 12.661 5.994 7.943 1.00 1.00 C ATOM 295 CD2 LEU A 20 10.880 4.342 8.672 1.00 1.00 C ATOM 0 H LEU A 20 15.593 2.734 8.392 1.00 1.00 H new ATOM 0 HA LEU A 20 14.696 5.494 9.081 1.00 1.00 H new ATOM 0 HB2 LEU A 20 13.238 3.194 8.406 1.00 1.00 H new ATOM 0 HB3 LEU A 20 13.081 3.382 10.142 1.00 1.00 H new ATOM 0 HG LEU A 20 12.101 5.533 9.939 1.00 1.00 H new ATOM 0 HD11 LEU A 20 11.878 6.741 7.811 1.00 1.00 H new ATOM 0 HD12 LEU A 20 13.581 6.485 8.261 1.00 1.00 H new ATOM 0 HD13 LEU A 20 12.833 5.477 6.999 1.00 1.00 H new ATOM 0 HD21 LEU A 20 10.132 5.121 8.525 1.00 1.00 H new ATOM 0 HD22 LEU A 20 10.974 3.753 7.760 1.00 1.00 H new ATOM 0 HD23 LEU A 20 10.572 3.694 9.493 1.00 1.00 H new ATOM 307 N PRO A 21 15.306 5.358 11.454 1.00 1.00 N ATOM 308 CA PRO A 21 15.837 5.436 12.798 1.00 1.00 C ATOM 309 C PRO A 21 14.842 4.828 13.776 1.00 1.00 C ATOM 310 O PRO A 21 13.745 4.461 13.358 1.00 1.00 O ATOM 311 CB PRO A 21 16.018 6.930 13.060 1.00 1.00 C ATOM 312 CG PRO A 21 14.788 7.502 12.291 1.00 1.00 C ATOM 313 CD PRO A 21 14.681 6.602 11.061 1.00 1.00 C ATOM 0 HA PRO A 21 16.774 4.891 12.917 1.00 1.00 H new ATOM 0 HB2 PRO A 21 15.992 7.171 14.123 1.00 1.00 H new ATOM 0 HB3 PRO A 21 16.963 7.308 12.671 1.00 1.00 H new ATOM 0 HG2 PRO A 21 13.883 7.462 12.897 1.00 1.00 H new ATOM 0 HG3 PRO A 21 14.939 8.545 12.012 1.00 1.00 H new ATOM 0 HD2 PRO A 21 13.641 6.448 10.774 1.00 1.00 H new ATOM 0 HD3 PRO A 21 15.187 7.044 10.203 1.00 1.00 H new ATOM 321 N ASP A 22 15.234 4.731 15.038 1.00 1.00 N ATOM 322 CA ASP A 22 14.361 4.162 16.051 1.00 1.00 C ATOM 323 C ASP A 22 13.717 5.293 16.856 1.00 1.00 C ATOM 324 O ASP A 22 13.738 5.276 18.085 1.00 1.00 O ATOM 325 CB ASP A 22 15.147 3.280 17.023 1.00 1.00 C ATOM 326 CG ASP A 22 16.526 3.816 17.414 1.00 1.00 C ATOM 327 OD1 ASP A 22 16.645 4.717 18.259 1.00 1.00 O ATOM 328 OD2 ASP A 22 17.518 3.263 16.805 1.00 1.00 O ATOM 0 H ASP A 22 16.144 5.037 15.382 1.00 1.00 H new ATOM 0 HA ASP A 22 13.606 3.559 15.546 1.00 1.00 H new ATOM 0 HB2 ASP A 22 14.555 3.147 17.929 1.00 1.00 H new ATOM 0 HB3 ASP A 22 15.271 2.294 16.576 1.00 1.00 H new ATOM 334 N ASP A 23 13.159 6.250 16.128 1.00 1.00 N ATOM 335 CA ASP A 23 12.509 7.387 16.758 1.00 1.00 C ATOM 336 C ASP A 23 12.361 8.516 15.736 1.00 1.00 C ATOM 337 O ASP A 23 13.090 9.504 15.786 1.00 1.00 O ATOM 338 CB ASP A 23 13.340 7.917 17.929 1.00 1.00 C ATOM 339 CG ASP A 23 12.907 7.415 19.308 1.00 1.00 C ATOM 340 OD1 ASP A 23 12.101 6.480 19.423 1.00 1.00 O ATOM 341 OD2 ASP A 23 13.441 8.034 20.305 1.00 1.00 O ATOM 0 H ASP A 23 13.144 6.261 15.108 1.00 1.00 H new ATOM 0 HA ASP A 23 11.536 7.058 17.124 1.00 1.00 H new ATOM 0 HB2 ASP A 23 14.382 7.641 17.769 1.00 1.00 H new ATOM 0 HB3 ASP A 23 13.294 9.006 17.924 1.00 1.00 H new ATOM 347 N TRP A 24 11.411 8.329 14.830 1.00 1.00 N ATOM 348 CA TRP A 24 11.157 9.319 13.797 1.00 1.00 C ATOM 349 C TRP A 24 9.887 10.083 14.176 1.00 1.00 C ATOM 350 O TRP A 24 8.881 9.478 14.542 1.00 1.00 O ATOM 351 CB TRP A 24 11.070 8.662 12.418 1.00 1.00 C ATOM 352 CG TRP A 24 11.336 9.619 11.255 1.00 1.00 C ATOM 353 CD1 TRP A 24 12.422 10.373 11.038 1.00 1.00 C ATOM 354 CD2 TRP A 24 10.449 9.897 10.150 1.00 1.00 C ATOM 355 NE1 TRP A 24 12.301 11.113 9.879 1.00 1.00 N ATOM 356 CE2 TRP A 24 11.063 10.814 9.322 1.00 1.00 C ATOM 357 CE3 TRP A 24 9.170 9.389 9.860 1.00 1.00 C ATOM 358 CZ2 TRP A 24 10.474 11.304 8.151 1.00 1.00 C ATOM 359 CZ3 TRP A 24 8.595 9.889 8.686 1.00 1.00 C ATOM 360 CH2 TRP A 24 9.200 10.813 7.842 1.00 1.00 C ATOM 0 H TRP A 24 10.809 7.507 14.790 1.00 1.00 H new ATOM 0 HA TRP A 24 11.983 10.028 13.731 1.00 1.00 H new ATOM 0 HB2 TRP A 24 11.787 7.842 12.372 1.00 1.00 H new ATOM 0 HB3 TRP A 24 10.078 8.226 12.297 1.00 1.00 H new ATOM 0 HD1 TRP A 24 13.284 10.399 11.688 1.00 1.00 H new ATOM 0 HE1 TRP A 24 12.993 11.760 9.501 1.00 1.00 H new ATOM 0 HE3 TRP A 24 8.671 8.670 10.493 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 10.975 12.022 7.520 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 7.612 9.532 8.417 1.00 1.00 H new ATOM 0 HH2 TRP A 24 8.690 11.151 6.952 1.00 1.00 H new ATOM 371 N ALA A 25 9.976 11.401 14.076 1.00 1.00 N ATOM 372 CA ALA A 25 8.847 12.255 14.404 1.00 1.00 C ATOM 373 C ALA A 25 8.533 13.157 13.210 1.00 1.00 C ATOM 374 O ALA A 25 9.441 13.665 12.554 1.00 1.00 O ATOM 375 CB ALA A 25 9.161 13.052 15.672 1.00 1.00 C ATOM 0 H ALA A 25 10.813 11.899 13.772 1.00 1.00 H new ATOM 0 HA ALA A 25 7.959 11.657 14.608 1.00 1.00 H new ATOM 0 HB1 ALA A 25 8.314 13.693 15.918 1.00 1.00 H new ATOM 0 HB2 ALA A 25 9.348 12.365 16.497 1.00 1.00 H new ATOM 0 HB3 ALA A 25 10.045 13.667 15.505 1.00 1.00 H new ATOM 381 N CYS A 26 7.242 13.330 12.964 1.00 1.00 N ATOM 382 CA CYS A 26 6.796 14.164 11.861 1.00 1.00 C ATOM 383 C CYS A 26 7.463 15.534 11.992 1.00 1.00 C ATOM 384 O CYS A 26 7.489 16.147 13.058 1.00 1.00 O ATOM 385 CB CYS A 26 5.270 14.273 11.815 1.00 1.00 C ATOM 386 SG CYS A 26 4.572 14.590 10.153 1.00 1.00 S ATOM 0 H CYS A 26 6.491 12.907 13.510 1.00 1.00 H new ATOM 0 HA CYS A 26 7.091 13.708 10.916 1.00 1.00 H new ATOM 0 HB2 CYS A 26 4.842 13.349 12.203 1.00 1.00 H new ATOM 0 HB3 CYS A 26 4.957 15.075 12.484 1.00 1.00 H new ATOM 0 HG CYS A 26 3.450 15.236 10.270 1.00 1.00 H new ATOM 391 N PRO A 27 8.009 16.006 10.869 1.00 1.00 N ATOM 392 CA PRO A 27 8.688 17.280 10.766 1.00 1.00 C ATOM 393 C PRO A 27 7.670 18.408 10.835 1.00 1.00 C ATOM 394 O PRO A 27 8.070 19.572 10.799 1.00 1.00 O ATOM 395 CB PRO A 27 9.377 17.246 9.403 1.00 1.00 C ATOM 396 CG PRO A 27 8.389 16.368 8.569 1.00 1.00 C ATOM 397 CD PRO A 27 7.997 15.312 9.601 1.00 1.00 C ATOM 0 HA PRO A 27 9.402 17.447 11.572 1.00 1.00 H new ATOM 0 HB2 PRO A 27 9.495 18.243 8.979 1.00 1.00 H new ATOM 0 HB3 PRO A 27 10.371 16.803 9.458 1.00 1.00 H new ATOM 0 HG2 PRO A 27 7.530 16.937 8.214 1.00 1.00 H new ATOM 0 HG3 PRO A 27 8.866 15.931 7.692 1.00 1.00 H new ATOM 0 HD2 PRO A 27 7.012 14.898 9.387 1.00 1.00 H new ATOM 0 HD3 PRO A 27 8.700 14.479 9.600 1.00 1.00 H new ATOM 405 N VAL A 28 6.397 18.055 10.930 1.00 1.00 N ATOM 406 CA VAL A 28 5.346 19.056 11.000 1.00 1.00 C ATOM 407 C VAL A 28 4.759 19.074 12.413 1.00 1.00 C ATOM 408 O VAL A 28 5.249 19.794 13.283 1.00 1.00 O ATOM 409 CB VAL A 28 4.295 18.788 9.921 1.00 1.00 C ATOM 410 CG1 VAL A 28 3.179 19.833 9.970 1.00 1.00 C ATOM 411 CG2 VAL A 28 4.937 18.735 8.533 1.00 1.00 C ATOM 0 H VAL A 28 6.069 17.090 10.960 1.00 1.00 H new ATOM 0 HA VAL A 28 5.750 20.049 10.802 1.00 1.00 H new ATOM 0 HB VAL A 28 3.849 17.814 10.122 1.00 1.00 H new ATOM 0 HG11 VAL A 28 2.446 19.619 9.193 1.00 1.00 H new ATOM 0 HG12 VAL A 28 2.694 19.801 10.945 1.00 1.00 H new ATOM 0 HG13 VAL A 28 3.602 20.824 9.807 1.00 1.00 H new ATOM 0 HG21 VAL A 28 4.169 18.543 7.784 1.00 1.00 H new ATOM 0 HG22 VAL A 28 5.422 19.688 8.320 1.00 1.00 H new ATOM 0 HG23 VAL A 28 5.678 17.936 8.505 1.00 1.00 H new ATOM 421 N CYS A 29 3.719 18.274 12.599 1.00 1.00 N ATOM 422 CA CYS A 29 3.061 18.191 13.892 1.00 1.00 C ATOM 423 C CYS A 29 4.130 17.958 14.960 1.00 1.00 C ATOM 424 O CYS A 29 4.169 18.662 15.968 1.00 1.00 O ATOM 425 CB CYS A 29 1.988 17.100 13.910 1.00 1.00 C ATOM 426 SG CYS A 29 2.571 15.441 13.401 1.00 1.00 S ATOM 0 H CYS A 29 3.316 17.678 11.876 1.00 1.00 H new ATOM 0 HA CYS A 29 2.540 19.125 14.100 1.00 1.00 H new ATOM 0 HB2 CYS A 29 1.576 17.032 14.917 1.00 1.00 H new ATOM 0 HB3 CYS A 29 1.173 17.401 13.252 1.00 1.00 H new ATOM 0 HG CYS A 29 1.649 14.560 13.655 1.00 1.00 H new ATOM 431 N GLY A 30 4.971 16.966 14.705 1.00 1.00 N ATOM 432 CA GLY A 30 6.038 16.631 15.633 1.00 1.00 C ATOM 433 C GLY A 30 5.747 15.311 16.349 1.00 1.00 C ATOM 434 O GLY A 30 6.622 14.754 17.012 1.00 1.00 O ATOM 0 H GLY A 30 4.935 16.383 13.869 1.00 1.00 H new ATOM 0 HA2 GLY A 30 6.983 16.556 15.095 1.00 1.00 H new ATOM 0 HA3 GLY A 30 6.151 17.429 16.366 1.00 1.00 H new ATOM 438 N ALA A 31 4.516 14.846 16.191 1.00 1.00 N ATOM 439 CA ALA A 31 4.100 13.602 16.814 1.00 1.00 C ATOM 440 C ALA A 31 5.034 12.475 16.367 1.00 1.00 C ATOM 441 O ALA A 31 5.761 12.620 15.386 1.00 1.00 O ATOM 442 CB ALA A 31 2.637 13.321 16.465 1.00 1.00 C ATOM 0 H ALA A 31 3.793 15.309 15.640 1.00 1.00 H new ATOM 0 HA ALA A 31 4.168 13.674 17.899 1.00 1.00 H new ATOM 0 HB1 ALA A 31 2.324 12.387 16.932 1.00 1.00 H new ATOM 0 HB2 ALA A 31 2.013 14.136 16.830 1.00 1.00 H new ATOM 0 HB3 ALA A 31 2.530 13.239 15.383 1.00 1.00 H new ATOM 448 N SER A 32 4.982 11.378 17.108 1.00 1.00 N ATOM 449 CA SER A 32 5.814 10.228 16.799 1.00 1.00 C ATOM 450 C SER A 32 5.280 9.513 15.556 1.00 1.00 C ATOM 451 O SER A 32 4.204 9.844 15.061 1.00 1.00 O ATOM 452 CB SER A 32 5.876 9.259 17.982 1.00 1.00 C ATOM 453 OG SER A 32 4.596 8.718 18.297 1.00 1.00 O ATOM 0 H SER A 32 4.377 11.261 17.921 1.00 1.00 H new ATOM 0 HA SER A 32 6.825 10.582 16.600 1.00 1.00 H new ATOM 0 HB2 SER A 32 6.565 8.447 17.750 1.00 1.00 H new ATOM 0 HB3 SER A 32 6.275 9.777 18.854 1.00 1.00 H new ATOM 0 HG SER A 32 3.920 9.112 17.707 1.00 1.00 H new ATOM 459 N LYS A 33 6.056 8.547 15.089 1.00 1.00 N ATOM 460 CA LYS A 33 5.674 7.783 13.913 1.00 1.00 C ATOM 461 C LYS A 33 4.765 6.626 14.336 1.00 1.00 C ATOM 462 O LYS A 33 4.979 5.485 13.929 1.00 1.00 O ATOM 463 CB LYS A 33 6.915 7.339 13.137 1.00 1.00 C ATOM 464 CG LYS A 33 7.777 6.392 13.975 1.00 1.00 C ATOM 465 CD LYS A 33 7.734 4.969 13.413 1.00 1.00 C ATOM 466 CE LYS A 33 9.053 4.239 13.668 1.00 1.00 C ATOM 467 NZ LYS A 33 10.031 4.547 12.600 1.00 1.00 N ATOM 0 H LYS A 33 6.948 8.275 15.503 1.00 1.00 H new ATOM 0 HA LYS A 33 5.101 8.403 13.224 1.00 1.00 H new ATOM 0 HB2 LYS A 33 6.613 6.842 12.215 1.00 1.00 H new ATOM 0 HB3 LYS A 33 7.501 8.212 12.851 1.00 1.00 H new ATOM 0 HG2 LYS A 33 8.807 6.750 13.991 1.00 1.00 H new ATOM 0 HG3 LYS A 33 7.424 6.390 15.006 1.00 1.00 H new ATOM 0 HD2 LYS A 33 6.914 4.417 13.873 1.00 1.00 H new ATOM 0 HD3 LYS A 33 7.534 5.003 12.342 1.00 1.00 H new ATOM 0 HE2 LYS A 33 9.458 4.534 14.636 1.00 1.00 H new ATOM 0 HE3 LYS A 33 8.878 3.164 13.710 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 10.921 4.043 12.789 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 9.649 4.243 11.682 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 10.211 5.571 12.579 1.00 1.00 H new ATOM 480 N ASP A 34 3.772 6.961 15.145 1.00 1.00 N ATOM 481 CA ASP A 34 2.831 5.964 15.627 1.00 1.00 C ATOM 482 C ASP A 34 1.495 6.139 14.902 1.00 1.00 C ATOM 483 O ASP A 34 0.917 5.167 14.417 1.00 1.00 O ATOM 484 CB ASP A 34 2.579 6.124 17.127 1.00 1.00 C ATOM 485 CG ASP A 34 1.572 7.213 17.502 1.00 1.00 C ATOM 486 OD1 ASP A 34 0.356 6.973 17.540 1.00 1.00 O ATOM 487 OD2 ASP A 34 2.088 8.366 17.765 1.00 1.00 O ATOM 0 H ASP A 34 3.598 7.909 15.479 1.00 1.00 H new ATOM 0 HA ASP A 34 3.256 4.979 15.436 1.00 1.00 H new ATOM 0 HB2 ASP A 34 2.226 5.172 17.524 1.00 1.00 H new ATOM 0 HB3 ASP A 34 3.527 6.343 17.618 1.00 1.00 H new ATOM 493 N ALA A 35 1.044 7.383 14.852 1.00 1.00 N ATOM 494 CA ALA A 35 -0.213 7.698 14.194 1.00 1.00 C ATOM 495 C ALA A 35 -0.076 7.442 12.692 1.00 1.00 C ATOM 496 O ALA A 35 -1.076 7.345 11.981 1.00 1.00 O ATOM 497 CB ALA A 35 -0.605 9.143 14.506 1.00 1.00 C ATOM 0 H ALA A 35 1.526 8.186 15.256 1.00 1.00 H new ATOM 0 HA ALA A 35 -1.012 7.056 14.566 1.00 1.00 H new ATOM 0 HB1 ALA A 35 -1.548 9.379 14.012 1.00 1.00 H new ATOM 0 HB2 ALA A 35 -0.719 9.265 15.583 1.00 1.00 H new ATOM 0 HB3 ALA A 35 0.172 9.817 14.145 1.00 1.00 H new ATOM 503 N PHE A 36 1.169 7.340 12.253 1.00 1.00 N ATOM 504 CA PHE A 36 1.450 7.097 10.848 1.00 1.00 C ATOM 505 C PHE A 36 0.919 5.731 10.411 1.00 1.00 C ATOM 506 O PHE A 36 1.140 4.729 11.089 1.00 1.00 O ATOM 507 CB PHE A 36 2.972 7.117 10.686 1.00 1.00 C ATOM 508 CG PHE A 36 3.561 8.516 10.496 1.00 1.00 C ATOM 509 CD1 PHE A 36 3.668 9.359 11.558 1.00 1.00 C ATOM 510 CD2 PHE A 36 3.975 8.917 9.264 1.00 1.00 C ATOM 511 CE1 PHE A 36 4.214 10.658 11.382 1.00 1.00 C ATOM 512 CE2 PHE A 36 4.521 10.217 9.088 1.00 1.00 C ATOM 513 CZ PHE A 36 4.629 11.059 10.150 1.00 1.00 C ATOM 0 H PHE A 36 1.995 7.421 12.845 1.00 1.00 H new ATOM 0 HA PHE A 36 0.966 7.857 10.235 1.00 1.00 H new ATOM 0 HB2 PHE A 36 3.426 6.659 11.565 1.00 1.00 H new ATOM 0 HB3 PHE A 36 3.244 6.501 9.829 1.00 1.00 H new ATOM 0 HD1 PHE A 36 3.338 9.040 12.536 1.00 1.00 H new ATOM 0 HD2 PHE A 36 3.889 8.248 8.420 1.00 1.00 H new ATOM 0 HE1 PHE A 36 4.300 11.327 12.225 1.00 1.00 H new ATOM 0 HE2 PHE A 36 4.850 10.536 8.110 1.00 1.00 H new ATOM 0 HZ PHE A 36 5.044 12.047 10.016 1.00 1.00 H new ATOM 523 N GLU A 37 0.230 5.734 9.279 1.00 1.00 N ATOM 524 CA GLU A 37 -0.334 4.507 8.743 1.00 1.00 C ATOM 525 C GLU A 37 0.415 4.087 7.477 1.00 1.00 C ATOM 526 O GLU A 37 0.919 4.934 6.740 1.00 1.00 O ATOM 527 CB GLU A 37 -1.831 4.666 8.468 1.00 1.00 C ATOM 528 CG GLU A 37 -2.592 3.386 8.822 1.00 1.00 C ATOM 529 CD GLU A 37 -2.894 2.563 7.567 1.00 1.00 C ATOM 530 OE1 GLU A 37 -3.402 3.109 6.576 1.00 1.00 O ATOM 531 OE2 GLU A 37 -2.581 1.314 7.646 1.00 1.00 O ATOM 0 H GLU A 37 0.050 6.567 8.718 1.00 1.00 H new ATOM 0 HA GLU A 37 -0.217 3.720 9.488 1.00 1.00 H new ATOM 0 HB2 GLU A 37 -2.225 5.500 9.049 1.00 1.00 H new ATOM 0 HB3 GLU A 37 -1.988 4.908 7.417 1.00 1.00 H new ATOM 0 HG2 GLU A 37 -2.004 2.790 9.519 1.00 1.00 H new ATOM 0 HG3 GLU A 37 -3.524 3.640 9.327 1.00 1.00 H new ATOM 539 N LYS A 38 0.465 2.781 7.262 1.00 1.00 N ATOM 540 CA LYS A 38 1.145 2.239 6.098 1.00 1.00 C ATOM 541 C LYS A 38 0.135 2.060 4.962 1.00 1.00 C ATOM 542 O LYS A 38 -0.435 0.983 4.797 1.00 1.00 O ATOM 543 CB LYS A 38 1.893 0.955 6.464 1.00 1.00 C ATOM 544 CG LYS A 38 2.883 0.566 5.364 1.00 1.00 C ATOM 545 CD LYS A 38 3.618 -0.728 5.722 1.00 1.00 C ATOM 546 CE LYS A 38 2.930 -1.941 5.093 1.00 1.00 C ATOM 547 NZ LYS A 38 1.646 -2.218 5.774 1.00 1.00 N ATOM 0 H LYS A 38 0.045 2.082 7.875 1.00 1.00 H new ATOM 0 HA LYS A 38 1.906 2.933 5.743 1.00 1.00 H new ATOM 0 HB2 LYS A 38 2.425 1.095 7.405 1.00 1.00 H new ATOM 0 HB3 LYS A 38 1.180 0.146 6.619 1.00 1.00 H new ATOM 0 HG2 LYS A 38 2.352 0.438 4.420 1.00 1.00 H new ATOM 0 HG3 LYS A 38 3.604 1.370 5.218 1.00 1.00 H new ATOM 0 HD2 LYS A 38 4.650 -0.671 5.377 1.00 1.00 H new ATOM 0 HD3 LYS A 38 3.650 -0.845 6.805 1.00 1.00 H new ATOM 0 HE2 LYS A 38 2.754 -1.758 4.033 1.00 1.00 H new ATOM 0 HE3 LYS A 38 3.581 -2.813 5.162 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 1.393 -3.218 5.644 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 1.740 -2.014 6.789 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 0.901 -1.617 5.368 1.00 1.00 H new ATOM 560 N GLN A 39 -0.053 3.132 4.207 1.00 1.00 N ATOM 561 CA GLN A 39 -0.984 3.108 3.092 1.00 1.00 C ATOM 562 C GLN A 39 -0.579 4.143 2.041 1.00 1.00 C ATOM 563 O GLN A 39 -0.866 3.976 0.856 1.00 1.00 O ATOM 564 CB GLN A 39 -2.419 3.342 3.568 1.00 1.00 C ATOM 565 CG GLN A 39 -2.569 4.732 4.191 1.00 1.00 C ATOM 566 CD GLN A 39 -3.946 5.324 3.884 1.00 1.00 C ATOM 567 OE1 GLN A 39 -4.947 4.986 4.496 1.00 1.00 O ATOM 568 NE2 GLN A 39 -3.941 6.224 2.905 1.00 1.00 N ATOM 0 H GLN A 39 0.424 4.023 4.346 1.00 1.00 H new ATOM 0 HA GLN A 39 -0.946 2.119 2.634 1.00 1.00 H new ATOM 0 HB2 GLN A 39 -3.106 3.240 2.728 1.00 1.00 H new ATOM 0 HB3 GLN A 39 -2.693 2.580 4.298 1.00 1.00 H new ATOM 0 HG2 GLN A 39 -2.429 4.668 5.270 1.00 1.00 H new ATOM 0 HG3 GLN A 39 -1.791 5.392 3.807 1.00 1.00 H new ATOM 0 HE21 GLN A 39 -3.068 6.461 2.434 1.00 1.00 H new ATOM 0 HE22 GLN A 39 -4.811 6.678 2.625 1.00 1.00 H new TER 577 GLN A 39