USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=10 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 90:sc= -0.876 USER MOD Set 1.2: A 9 CYS SG : rot -94:sc= 0.784 USER MOD Set 1.3: A 26 CYS SG : rot -144:sc= -6.47! USER MOD Set 1.4: A 29 CYS SG : rot 160:sc= -0.684 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 156:sc= -1.26 (180deg=-2.36!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -145:sc= 0.479 USER MOD Single : A 11 TYR OH : rot 180:sc= -0.69! USER MOD Single : A 13 TYR OH : rot 180:sc= -0.374 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 8.100 1.814 -1.158 1.00 1.00 N ATOM 2 CA MET A 1 6.812 1.213 -1.458 1.00 1.00 C ATOM 3 C MET A 1 5.737 1.707 -0.488 1.00 1.00 C ATOM 4 O MET A 1 6.024 1.981 0.677 1.00 1.00 O ATOM 5 CB MET A 1 6.925 -0.311 -1.361 1.00 1.00 C ATOM 6 CG MET A 1 6.203 -0.988 -2.528 1.00 1.00 C ATOM 7 SD MET A 1 6.968 -2.560 -2.889 1.00 1.00 S ATOM 8 CE MET A 1 6.348 -3.527 -1.524 1.00 1.00 C ATOM 0 H1 MET A 1 8.861 1.203 -1.519 1.00 1.00 H new ATOM 0 H2 MET A 1 8.161 2.748 -1.611 1.00 1.00 H new ATOM 0 H3 MET A 1 8.202 1.921 -0.129 1.00 1.00 H new ATOM 0 HA MET A 1 6.524 1.502 -2.469 1.00 1.00 H new ATOM 0 HB2 MET A 1 7.975 -0.602 -1.360 1.00 1.00 H new ATOM 0 HB3 MET A 1 6.499 -0.652 -0.418 1.00 1.00 H new ATOM 0 HG2 MET A 1 5.152 -1.134 -2.280 1.00 1.00 H new ATOM 0 HG3 MET A 1 6.237 -0.347 -3.409 1.00 1.00 H new ATOM 0 HE1 MET A 1 6.732 -4.545 -1.595 1.00 1.00 H new ATOM 0 HE2 MET A 1 6.674 -3.081 -0.584 1.00 1.00 H new ATOM 0 HE3 MET A 1 5.259 -3.547 -1.557 1.00 1.00 H new ATOM 18 N ASP A 2 4.520 1.808 -1.004 1.00 1.00 N ATOM 19 CA ASP A 2 3.401 2.264 -0.198 1.00 1.00 C ATOM 20 C ASP A 2 3.602 3.739 0.159 1.00 1.00 C ATOM 21 O ASP A 2 4.441 4.415 -0.435 1.00 1.00 O ATOM 22 CB ASP A 2 3.302 1.472 1.106 1.00 1.00 C ATOM 23 CG ASP A 2 1.901 0.959 1.447 1.00 1.00 C ATOM 24 OD1 ASP A 2 1.013 1.734 1.831 1.00 1.00 O ATOM 25 OD2 ASP A 2 1.736 -0.312 1.302 1.00 1.00 O ATOM 0 H ASP A 2 4.285 1.582 -1.970 1.00 1.00 H new ATOM 0 HA ASP A 2 2.489 2.121 -0.777 1.00 1.00 H new ATOM 0 HB2 ASP A 2 3.980 0.621 1.049 1.00 1.00 H new ATOM 0 HB3 ASP A 2 3.651 2.103 1.924 1.00 1.00 H new ATOM 31 N ILE A 3 2.820 4.194 1.126 1.00 1.00 N ATOM 32 CA ILE A 3 2.901 5.575 1.568 1.00 1.00 C ATOM 33 C ILE A 3 2.590 5.646 3.064 1.00 1.00 C ATOM 34 O ILE A 3 1.787 4.886 3.601 1.00 1.00 O ATOM 35 CB ILE A 3 2.003 6.467 0.709 1.00 1.00 C ATOM 36 CG1 ILE A 3 2.692 6.834 -0.606 1.00 1.00 C ATOM 37 CG2 ILE A 3 1.555 7.705 1.488 1.00 1.00 C ATOM 38 CD1 ILE A 3 1.966 6.209 -1.799 1.00 1.00 C ATOM 0 H ILE A 3 2.126 3.630 1.617 1.00 1.00 H new ATOM 0 HA ILE A 3 3.912 5.959 1.434 1.00 1.00 H new ATOM 0 HB ILE A 3 1.105 5.905 0.455 1.00 1.00 H new ATOM 0 HG12 ILE A 3 2.716 7.918 -0.718 1.00 1.00 H new ATOM 0 HG13 ILE A 3 3.727 6.492 -0.586 1.00 1.00 H new ATOM 0 HG21 ILE A 3 0.918 8.322 0.855 1.00 1.00 H new ATOM 0 HG22 ILE A 3 0.998 7.396 2.373 1.00 1.00 H new ATOM 0 HG23 ILE A 3 2.430 8.280 1.792 1.00 1.00 H new ATOM 0 HD11 ILE A 3 2.477 6.486 -2.721 1.00 1.00 H new ATOM 0 HD12 ILE A 3 1.965 5.124 -1.696 1.00 1.00 H new ATOM 0 HD13 ILE A 3 0.939 6.571 -1.830 1.00 1.00 H new ATOM 50 N TYR A 4 3.253 6.591 3.734 1.00 1.00 N ATOM 51 CA TYR A 4 3.071 6.787 5.158 1.00 1.00 C ATOM 52 C TYR A 4 2.560 8.195 5.425 1.00 1.00 C ATOM 53 O TYR A 4 3.343 9.042 5.852 1.00 1.00 O ATOM 54 CB TYR A 4 4.396 6.549 5.876 1.00 1.00 C ATOM 55 CG TYR A 4 4.785 5.091 5.957 1.00 1.00 C ATOM 56 CD1 TYR A 4 4.342 4.307 7.029 1.00 1.00 C ATOM 57 CD2 TYR A 4 5.588 4.525 4.961 1.00 1.00 C ATOM 58 CE1 TYR A 4 4.701 2.956 7.103 1.00 1.00 C ATOM 59 CE2 TYR A 4 5.948 3.173 5.035 1.00 1.00 C ATOM 60 CZ TYR A 4 5.503 2.390 6.107 1.00 1.00 C ATOM 61 OH TYR A 4 5.853 1.073 6.180 1.00 1.00 O ATOM 0 H TYR A 4 3.921 7.230 3.304 1.00 1.00 H new ATOM 0 HA TYR A 4 2.334 6.077 5.535 1.00 1.00 H new ATOM 0 HB2 TYR A 4 5.183 7.099 5.360 1.00 1.00 H new ATOM 0 HB3 TYR A 4 4.331 6.956 6.885 1.00 1.00 H new ATOM 0 HD1 TYR A 4 3.723 4.744 7.799 1.00 1.00 H new ATOM 0 HD2 TYR A 4 5.930 5.130 4.135 1.00 1.00 H new ATOM 0 HE1 TYR A 4 4.359 2.351 7.929 1.00 1.00 H new ATOM 0 HE2 TYR A 4 6.568 2.735 4.266 1.00 1.00 H new ATOM 0 HH TYR A 4 6.411 0.840 5.409 1.00 1.00 H new ATOM 71 N VAL A 5 1.277 8.418 5.174 1.00 1.00 N ATOM 72 CA VAL A 5 0.688 9.727 5.394 1.00 1.00 C ATOM 73 C VAL A 5 0.288 9.861 6.865 1.00 1.00 C ATOM 74 O VAL A 5 -0.585 9.138 7.343 1.00 1.00 O ATOM 75 CB VAL A 5 -0.483 9.942 4.434 1.00 1.00 C ATOM 76 CG1 VAL A 5 -1.227 11.239 4.758 1.00 1.00 C ATOM 77 CG2 VAL A 5 -0.010 9.931 2.980 1.00 1.00 C ATOM 0 H VAL A 5 0.630 7.713 4.820 1.00 1.00 H new ATOM 0 HA VAL A 5 1.413 10.513 5.182 1.00 1.00 H new ATOM 0 HB VAL A 5 -1.179 9.114 4.566 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -2.055 11.368 4.061 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -1.614 11.192 5.776 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -0.543 12.083 4.669 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -0.863 10.086 2.319 1.00 1.00 H new ATOM 0 HG22 VAL A 5 0.717 10.729 2.828 1.00 1.00 H new ATOM 0 HG23 VAL A 5 0.453 8.970 2.755 1.00 1.00 H new ATOM 87 N CYS A 6 0.946 10.790 7.542 1.00 1.00 N ATOM 88 CA CYS A 6 0.670 11.028 8.949 1.00 1.00 C ATOM 89 C CYS A 6 -0.845 11.149 9.127 1.00 1.00 C ATOM 90 O CYS A 6 -1.549 11.580 8.215 1.00 1.00 O ATOM 91 CB CYS A 6 1.407 12.264 9.468 1.00 1.00 C ATOM 92 SG CYS A 6 1.318 12.505 11.281 1.00 1.00 S ATOM 0 H CYS A 6 1.670 11.387 7.143 1.00 1.00 H new ATOM 0 HA CYS A 6 1.038 10.191 9.542 1.00 1.00 H new ATOM 0 HB2 CYS A 6 2.455 12.195 9.176 1.00 1.00 H new ATOM 0 HB3 CYS A 6 0.997 13.147 8.978 1.00 1.00 H new ATOM 0 HG CYS A 6 2.321 11.903 11.849 1.00 1.00 H new ATOM 97 N THR A 7 -1.302 10.761 10.308 1.00 1.00 N ATOM 98 CA THR A 7 -2.721 10.821 10.618 1.00 1.00 C ATOM 99 C THR A 7 -3.000 11.935 11.628 1.00 1.00 C ATOM 100 O THR A 7 -4.041 11.938 12.283 1.00 1.00 O ATOM 101 CB THR A 7 -3.157 9.437 11.103 1.00 1.00 C ATOM 102 OG1 THR A 7 -2.192 9.097 12.095 1.00 1.00 O ATOM 103 CG2 THR A 7 -2.986 8.359 10.031 1.00 1.00 C ATOM 0 H THR A 7 -0.715 10.404 11.062 1.00 1.00 H new ATOM 0 HA THR A 7 -3.309 11.072 9.735 1.00 1.00 H new ATOM 0 HB THR A 7 -4.201 9.475 11.416 1.00 1.00 H new ATOM 0 HG1 THR A 7 -2.016 8.134 12.063 1.00 1.00 H new ATOM 0 HG21 THR A 7 -3.310 7.397 10.428 1.00 1.00 H new ATOM 0 HG22 THR A 7 -3.589 8.614 9.159 1.00 1.00 H new ATOM 0 HG23 THR A 7 -1.937 8.297 9.741 1.00 1.00 H new ATOM 111 N VAL A 8 -2.051 12.856 11.721 1.00 1.00 N ATOM 112 CA VAL A 8 -2.182 13.974 12.641 1.00 1.00 C ATOM 113 C VAL A 8 -2.263 15.277 11.844 1.00 1.00 C ATOM 114 O VAL A 8 -3.193 16.062 12.025 1.00 1.00 O ATOM 115 CB VAL A 8 -1.030 13.960 13.648 1.00 1.00 C ATOM 116 CG1 VAL A 8 -0.859 15.332 14.304 1.00 1.00 C ATOM 117 CG2 VAL A 8 -1.235 12.870 14.701 1.00 1.00 C ATOM 0 H VAL A 8 -1.189 12.851 11.175 1.00 1.00 H new ATOM 0 HA VAL A 8 -3.102 13.888 13.219 1.00 1.00 H new ATOM 0 HB VAL A 8 -0.113 13.732 13.105 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -0.034 15.295 15.015 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -0.645 16.077 13.538 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -1.777 15.602 14.827 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -0.402 12.882 15.404 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -2.166 13.053 15.238 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -1.283 11.897 14.213 1.00 1.00 H new ATOM 127 N CYS A 9 -1.280 15.467 10.978 1.00 1.00 N ATOM 128 CA CYS A 9 -1.229 16.662 10.152 1.00 1.00 C ATOM 129 C CYS A 9 -1.546 16.262 8.710 1.00 1.00 C ATOM 130 O CYS A 9 -1.958 17.098 7.907 1.00 1.00 O ATOM 131 CB CYS A 9 0.122 17.370 10.265 1.00 1.00 C ATOM 132 SG CYS A 9 1.576 16.259 10.236 1.00 1.00 S ATOM 0 H CYS A 9 -0.511 14.813 10.830 1.00 1.00 H new ATOM 0 HA CYS A 9 -1.971 17.381 10.500 1.00 1.00 H new ATOM 0 HB2 CYS A 9 0.212 18.084 9.446 1.00 1.00 H new ATOM 0 HB3 CYS A 9 0.139 17.944 11.192 1.00 1.00 H new ATOM 0 HG CYS A 9 1.920 15.962 11.454 1.00 1.00 H new ATOM 137 N GLY A 10 -1.342 14.984 8.424 1.00 1.00 N ATOM 138 CA GLY A 10 -1.601 14.464 7.092 1.00 1.00 C ATOM 139 C GLY A 10 -0.325 14.462 6.248 1.00 1.00 C ATOM 140 O GLY A 10 -0.343 14.241 5.038 1.00 1.00 O ATOM 0 H GLY A 10 -1.000 14.293 9.092 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -1.996 13.451 7.164 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -2.364 15.070 6.603 1.00 1.00 H new ATOM 144 N TYR A 11 0.799 14.718 6.921 1.00 1.00 N ATOM 145 CA TYR A 11 2.090 14.754 6.265 1.00 1.00 C ATOM 146 C TYR A 11 2.180 13.633 5.239 1.00 1.00 C ATOM 147 O TYR A 11 1.433 12.662 5.353 1.00 1.00 O ATOM 148 CB TYR A 11 3.194 14.621 7.310 1.00 1.00 C ATOM 149 CG TYR A 11 4.582 14.824 6.750 1.00 1.00 C ATOM 150 CD1 TYR A 11 4.836 15.888 5.876 1.00 1.00 C ATOM 151 CD2 TYR A 11 5.614 13.947 7.105 1.00 1.00 C ATOM 152 CE1 TYR A 11 6.123 16.075 5.357 1.00 1.00 C ATOM 153 CE2 TYR A 11 6.900 14.135 6.586 1.00 1.00 C ATOM 154 CZ TYR A 11 7.155 15.198 5.712 1.00 1.00 C ATOM 155 OH TYR A 11 8.409 15.380 5.206 1.00 1.00 O ATOM 0 H TYR A 11 0.832 14.903 7.924 1.00 1.00 H new ATOM 0 HA TYR A 11 2.212 15.704 5.745 1.00 1.00 H new ATOM 0 HB2 TYR A 11 3.021 15.348 8.104 1.00 1.00 H new ATOM 0 HB3 TYR A 11 3.135 13.632 7.765 1.00 1.00 H new ATOM 0 HD1 TYR A 11 4.040 16.564 5.602 1.00 1.00 H new ATOM 0 HD2 TYR A 11 5.418 13.126 7.779 1.00 1.00 H new ATOM 0 HE1 TYR A 11 6.320 16.896 4.683 1.00 1.00 H new ATOM 0 HE2 TYR A 11 7.696 13.459 6.860 1.00 1.00 H new ATOM 0 HH TYR A 11 9.006 14.685 5.554 1.00 1.00 H new ATOM 165 N GLU A 12 3.076 13.782 4.275 1.00 1.00 N ATOM 166 CA GLU A 12 3.242 12.771 3.245 1.00 1.00 C ATOM 167 C GLU A 12 4.706 12.333 3.163 1.00 1.00 C ATOM 168 O GLU A 12 5.620 13.138 3.002 1.00 1.00 O ATOM 169 CB GLU A 12 2.745 13.278 1.890 1.00 1.00 C ATOM 170 CG GLU A 12 1.321 12.792 1.610 1.00 1.00 C ATOM 171 CD GLU A 12 1.154 12.405 0.140 1.00 1.00 C ATOM 172 OE1 GLU A 12 1.246 11.217 -0.202 1.00 1.00 O ATOM 173 OE2 GLU A 12 0.917 13.390 -0.659 1.00 1.00 O ATOM 0 H GLU A 12 3.695 14.588 4.185 1.00 1.00 H new ATOM 0 HA GLU A 12 2.637 11.905 3.514 1.00 1.00 H new ATOM 0 HB2 GLU A 12 2.771 14.368 1.874 1.00 1.00 H new ATOM 0 HB3 GLU A 12 3.413 12.932 1.101 1.00 1.00 H new ATOM 0 HG2 GLU A 12 1.094 11.935 2.244 1.00 1.00 H new ATOM 0 HG3 GLU A 12 0.608 13.576 1.867 1.00 1.00 H new ATOM 181 N TYR A 13 4.909 11.019 3.279 1.00 1.00 N ATOM 182 CA TYR A 13 6.239 10.444 3.224 1.00 1.00 C ATOM 183 C TYR A 13 6.477 9.825 1.855 1.00 1.00 C ATOM 184 O TYR A 13 5.508 9.550 1.150 1.00 1.00 O ATOM 185 CB TYR A 13 6.384 9.397 4.325 1.00 1.00 C ATOM 186 CG TYR A 13 7.749 8.753 4.367 1.00 1.00 C ATOM 187 CD1 TYR A 13 8.880 9.529 4.650 1.00 1.00 C ATOM 188 CD2 TYR A 13 7.884 7.382 4.122 1.00 1.00 C ATOM 189 CE1 TYR A 13 10.147 8.932 4.689 1.00 1.00 C ATOM 190 CE2 TYR A 13 9.150 6.784 4.162 1.00 1.00 C ATOM 191 CZ TYR A 13 10.282 7.560 4.445 1.00 1.00 C ATOM 192 OH TYR A 13 11.515 6.978 4.482 1.00 1.00 O ATOM 0 H TYR A 13 4.162 10.338 3.412 1.00 1.00 H new ATOM 0 HA TYR A 13 6.984 11.224 3.381 1.00 1.00 H new ATOM 0 HB2 TYR A 13 6.182 9.864 5.289 1.00 1.00 H new ATOM 0 HB3 TYR A 13 5.630 8.623 4.181 1.00 1.00 H new ATOM 0 HD1 TYR A 13 8.776 10.587 4.838 1.00 1.00 H new ATOM 0 HD2 TYR A 13 7.012 6.785 3.902 1.00 1.00 H new ATOM 0 HE1 TYR A 13 11.019 9.530 4.907 1.00 1.00 H new ATOM 0 HE2 TYR A 13 9.254 5.725 3.975 1.00 1.00 H new ATOM 0 HH TYR A 13 11.431 6.020 4.291 1.00 1.00 H new ATOM 202 N ASP A 14 7.739 9.618 1.509 1.00 1.00 N ATOM 203 CA ASP A 14 8.077 9.032 0.223 1.00 1.00 C ATOM 204 C ASP A 14 9.133 7.944 0.425 1.00 1.00 C ATOM 205 O ASP A 14 10.336 8.177 0.331 1.00 1.00 O ATOM 206 CB ASP A 14 8.655 10.083 -0.728 1.00 1.00 C ATOM 207 CG ASP A 14 8.488 9.770 -2.216 1.00 1.00 C ATOM 208 OD1 ASP A 14 7.365 9.577 -2.705 1.00 1.00 O ATOM 209 OD2 ASP A 14 9.587 9.728 -2.891 1.00 1.00 O ATOM 0 H ASP A 14 8.540 9.846 2.097 1.00 1.00 H new ATOM 0 HA ASP A 14 7.165 8.619 -0.209 1.00 1.00 H new ATOM 0 HB2 ASP A 14 8.180 11.041 -0.518 1.00 1.00 H new ATOM 0 HB3 ASP A 14 9.717 10.200 -0.514 1.00 1.00 H new ATOM 215 N PRO A 15 8.649 6.733 0.709 1.00 1.00 N ATOM 216 CA PRO A 15 9.466 5.560 0.937 1.00 1.00 C ATOM 217 C PRO A 15 10.705 5.623 0.055 1.00 1.00 C ATOM 218 O PRO A 15 10.640 5.181 -1.091 1.00 1.00 O ATOM 219 CB PRO A 15 8.576 4.382 0.549 1.00 1.00 C ATOM 220 CG PRO A 15 7.187 4.917 1.073 1.00 1.00 C ATOM 221 CD PRO A 15 7.241 6.424 0.829 1.00 1.00 C ATOM 0 HA PRO A 15 9.813 5.477 1.967 1.00 1.00 H new ATOM 0 HB2 PRO A 15 8.574 4.195 -0.525 1.00 1.00 H new ATOM 0 HB3 PRO A 15 8.876 3.453 1.034 1.00 1.00 H new ATOM 0 HG2 PRO A 15 6.357 4.458 0.537 1.00 1.00 H new ATOM 0 HG3 PRO A 15 7.048 4.691 2.130 1.00 1.00 H new ATOM 0 HD2 PRO A 15 6.698 6.697 -0.076 1.00 1.00 H new ATOM 0 HD3 PRO A 15 6.785 6.974 1.652 1.00 1.00 H new ATOM 229 N ALA A 16 11.790 6.160 0.593 1.00 1.00 N ATOM 230 CA ALA A 16 13.025 6.268 -0.165 1.00 1.00 C ATOM 231 C ALA A 16 14.082 6.974 0.687 1.00 1.00 C ATOM 232 O ALA A 16 14.413 8.133 0.438 1.00 1.00 O ATOM 233 CB ALA A 16 12.755 6.999 -1.482 1.00 1.00 C ATOM 0 H ALA A 16 11.840 6.525 1.544 1.00 1.00 H new ATOM 0 HA ALA A 16 13.409 5.279 -0.414 1.00 1.00 H new ATOM 0 HB1 ALA A 16 13.682 7.080 -2.050 1.00 1.00 H new ATOM 0 HB2 ALA A 16 12.020 6.442 -2.063 1.00 1.00 H new ATOM 0 HB3 ALA A 16 12.370 7.997 -1.272 1.00 1.00 H new ATOM 239 N PHE A 17 14.582 6.246 1.675 1.00 1.00 N ATOM 240 CA PHE A 17 15.594 6.788 2.566 1.00 1.00 C ATOM 241 C PHE A 17 16.755 5.807 2.738 1.00 1.00 C ATOM 242 O PHE A 17 16.795 4.766 2.083 1.00 1.00 O ATOM 243 CB PHE A 17 14.923 7.010 3.922 1.00 1.00 C ATOM 244 CG PHE A 17 14.919 8.468 4.385 1.00 1.00 C ATOM 245 CD1 PHE A 17 15.960 9.284 4.069 1.00 1.00 C ATOM 246 CD2 PHE A 17 13.875 8.948 5.112 1.00 1.00 C ATOM 247 CE1 PHE A 17 15.957 10.638 4.497 1.00 1.00 C ATOM 248 CE2 PHE A 17 13.871 10.302 5.540 1.00 1.00 C ATOM 249 CZ PHE A 17 14.912 11.118 5.223 1.00 1.00 C ATOM 0 H PHE A 17 14.305 5.286 1.878 1.00 1.00 H new ATOM 0 HA PHE A 17 15.995 7.714 2.155 1.00 1.00 H new ATOM 0 HB2 PHE A 17 13.894 6.654 3.869 1.00 1.00 H new ATOM 0 HB3 PHE A 17 15.432 6.403 4.671 1.00 1.00 H new ATOM 0 HD1 PHE A 17 16.789 8.902 3.492 1.00 1.00 H new ATOM 0 HD2 PHE A 17 13.049 8.300 5.364 1.00 1.00 H new ATOM 0 HE1 PHE A 17 16.784 11.286 4.246 1.00 1.00 H new ATOM 0 HE2 PHE A 17 13.042 10.684 6.117 1.00 1.00 H new ATOM 0 HZ PHE A 17 14.909 12.148 5.548 1.00 1.00 H new ATOM 259 N GLU A 18 17.671 6.173 3.624 1.00 1.00 N ATOM 260 CA GLU A 18 18.829 5.337 3.890 1.00 1.00 C ATOM 261 C GLU A 18 19.242 5.456 5.359 1.00 1.00 C ATOM 262 O GLU A 18 20.381 5.809 5.661 1.00 1.00 O ATOM 263 CB GLU A 18 19.991 5.699 2.962 1.00 1.00 C ATOM 264 CG GLU A 18 20.639 4.442 2.379 1.00 1.00 C ATOM 265 CD GLU A 18 19.730 3.791 1.334 1.00 1.00 C ATOM 266 OE1 GLU A 18 19.031 2.814 1.644 1.00 1.00 O ATOM 267 OE2 GLU A 18 19.763 4.337 0.166 1.00 1.00 O ATOM 0 H GLU A 18 17.634 7.036 4.166 1.00 1.00 H new ATOM 0 HA GLU A 18 18.559 4.300 3.691 1.00 1.00 H new ATOM 0 HB2 GLU A 18 19.631 6.335 2.154 1.00 1.00 H new ATOM 0 HB3 GLU A 18 20.735 6.274 3.513 1.00 1.00 H new ATOM 0 HG2 GLU A 18 21.596 4.699 1.924 1.00 1.00 H new ATOM 0 HG3 GLU A 18 20.847 3.731 3.179 1.00 1.00 H new ATOM 275 N ASP A 19 18.293 5.154 6.233 1.00 1.00 N ATOM 276 CA ASP A 19 18.545 5.222 7.662 1.00 1.00 C ATOM 277 C ASP A 19 17.262 4.866 8.418 1.00 1.00 C ATOM 278 O ASP A 19 17.196 3.833 9.082 1.00 1.00 O ATOM 279 CB ASP A 19 18.964 6.632 8.082 1.00 1.00 C ATOM 280 CG ASP A 19 19.382 6.774 9.546 1.00 1.00 C ATOM 281 OD1 ASP A 19 18.619 6.436 10.464 1.00 1.00 O ATOM 282 OD2 ASP A 19 20.562 7.262 9.732 1.00 1.00 O ATOM 0 H ASP A 19 17.349 4.862 5.979 1.00 1.00 H new ATOM 0 HA ASP A 19 19.348 4.523 7.896 1.00 1.00 H new ATOM 0 HB2 ASP A 19 19.793 6.951 7.451 1.00 1.00 H new ATOM 0 HB3 ASP A 19 18.135 7.313 7.889 1.00 1.00 H new ATOM 288 N LEU A 20 16.276 5.743 8.293 1.00 1.00 N ATOM 289 CA LEU A 20 15.001 5.533 8.954 1.00 1.00 C ATOM 290 C LEU A 20 15.243 4.928 10.339 1.00 1.00 C ATOM 291 O LEU A 20 15.132 3.723 10.552 1.00 1.00 O ATOM 292 CB LEU A 20 14.068 4.699 8.073 1.00 1.00 C ATOM 293 CG LEU A 20 13.007 3.879 8.808 1.00 1.00 C ATOM 294 CD1 LEU A 20 11.605 4.201 8.284 1.00 1.00 C ATOM 295 CD2 LEU A 20 13.318 2.383 8.730 1.00 1.00 C ATOM 0 H LEU A 20 16.336 6.600 7.743 1.00 1.00 H new ATOM 0 HA LEU A 20 14.491 6.484 9.105 1.00 1.00 H new ATOM 0 HB2 LEU A 20 13.563 5.369 7.377 1.00 1.00 H new ATOM 0 HB3 LEU A 20 14.676 4.019 7.477 1.00 1.00 H new ATOM 0 HG LEU A 20 13.029 4.158 9.862 1.00 1.00 H new ATOM 0 HD11 LEU A 20 10.869 3.605 8.823 1.00 1.00 H new ATOM 0 HD12 LEU A 20 11.395 5.260 8.435 1.00 1.00 H new ATOM 0 HD13 LEU A 20 11.552 3.968 7.220 1.00 1.00 H new ATOM 0 HD21 LEU A 20 12.548 1.823 9.261 1.00 1.00 H new ATOM 0 HD22 LEU A 20 13.340 2.070 7.686 1.00 1.00 H new ATOM 0 HD23 LEU A 20 14.288 2.189 9.188 1.00 1.00 H new ATOM 307 N PRO A 21 15.580 5.805 11.287 1.00 1.00 N ATOM 308 CA PRO A 21 15.853 5.452 12.665 1.00 1.00 C ATOM 309 C PRO A 21 14.614 4.824 13.285 1.00 1.00 C ATOM 310 O PRO A 21 13.584 4.757 12.616 1.00 1.00 O ATOM 311 CB PRO A 21 16.196 6.776 13.346 1.00 1.00 C ATOM 312 CG PRO A 21 16.563 7.725 12.243 1.00 1.00 C ATOM 313 CD PRO A 21 15.720 7.229 11.071 1.00 1.00 C ATOM 0 HA PRO A 21 16.661 4.728 12.767 1.00 1.00 H new ATOM 0 HB2 PRO A 21 15.348 7.152 13.918 1.00 1.00 H new ATOM 0 HB3 PRO A 21 17.023 6.652 14.046 1.00 1.00 H new ATOM 0 HG2 PRO A 21 16.326 8.757 12.503 1.00 1.00 H new ATOM 0 HG3 PRO A 21 17.629 7.689 12.018 1.00 1.00 H new ATOM 0 HD2 PRO A 21 14.748 7.722 11.047 1.00 1.00 H new ATOM 0 HD3 PRO A 21 16.207 7.438 10.118 1.00 1.00 H new ATOM 321 N ASP A 22 14.732 4.382 14.529 1.00 1.00 N ATOM 322 CA ASP A 22 13.609 3.764 15.213 1.00 1.00 C ATOM 323 C ASP A 22 12.951 4.792 16.134 1.00 1.00 C ATOM 324 O ASP A 22 12.554 4.465 17.252 1.00 1.00 O ATOM 325 CB ASP A 22 14.070 2.584 16.072 1.00 1.00 C ATOM 326 CG ASP A 22 15.398 2.795 16.801 1.00 1.00 C ATOM 327 OD1 ASP A 22 15.690 3.896 17.292 1.00 1.00 O ATOM 328 OD2 ASP A 22 16.161 1.756 16.855 1.00 1.00 O ATOM 0 H ASP A 22 15.588 4.440 15.081 1.00 1.00 H new ATOM 0 HA ASP A 22 12.908 3.408 14.458 1.00 1.00 H new ATOM 0 HB2 ASP A 22 13.298 2.368 16.810 1.00 1.00 H new ATOM 0 HB3 ASP A 22 14.158 1.703 15.436 1.00 1.00 H new ATOM 334 N ASP A 23 12.856 6.015 15.633 1.00 1.00 N ATOM 335 CA ASP A 23 12.252 7.093 16.397 1.00 1.00 C ATOM 336 C ASP A 23 12.090 8.320 15.498 1.00 1.00 C ATOM 337 O ASP A 23 12.511 9.419 15.860 1.00 1.00 O ATOM 338 CB ASP A 23 13.134 7.488 17.583 1.00 1.00 C ATOM 339 CG ASP A 23 12.424 8.286 18.680 1.00 1.00 C ATOM 340 OD1 ASP A 23 11.241 8.633 18.552 1.00 1.00 O ATOM 341 OD2 ASP A 23 13.147 8.552 19.713 1.00 1.00 O ATOM 0 H ASP A 23 13.188 6.283 14.706 1.00 1.00 H new ATOM 0 HA ASP A 23 11.287 6.746 16.766 1.00 1.00 H new ATOM 0 HB2 ASP A 23 13.550 6.582 18.025 1.00 1.00 H new ATOM 0 HB3 ASP A 23 13.973 8.076 17.212 1.00 1.00 H new ATOM 347 N TRP A 24 11.478 8.093 14.345 1.00 1.00 N ATOM 348 CA TRP A 24 11.255 9.168 13.392 1.00 1.00 C ATOM 349 C TRP A 24 10.033 9.963 13.854 1.00 1.00 C ATOM 350 O TRP A 24 9.072 9.390 14.364 1.00 1.00 O ATOM 351 CB TRP A 24 11.110 8.619 11.971 1.00 1.00 C ATOM 352 CG TRP A 24 11.233 9.682 10.878 1.00 1.00 C ATOM 353 CD1 TRP A 24 12.229 10.559 10.689 1.00 1.00 C ATOM 354 CD2 TRP A 24 10.283 9.945 9.825 1.00 1.00 C ATOM 355 NE1 TRP A 24 11.991 11.365 9.595 1.00 1.00 N ATOM 356 CE2 TRP A 24 10.769 10.980 9.053 1.00 1.00 C ATOM 357 CE3 TRP A 24 9.053 9.330 9.534 1.00 1.00 C ATOM 358 CZ2 TRP A 24 10.091 11.491 7.940 1.00 1.00 C ATOM 359 CZ3 TRP A 24 8.387 9.852 8.418 1.00 1.00 C ATOM 360 CH2 TRP A 24 8.863 10.894 7.631 1.00 1.00 C ATOM 0 H TRP A 24 11.130 7.181 14.049 1.00 1.00 H new ATOM 0 HA TRP A 24 12.114 9.839 13.358 1.00 1.00 H new ATOM 0 HB2 TRP A 24 11.871 7.855 11.808 1.00 1.00 H new ATOM 0 HB3 TRP A 24 10.141 8.128 11.879 1.00 1.00 H new ATOM 0 HD1 TRP A 24 13.107 10.626 11.314 1.00 1.00 H new ATOM 0 HE1 TRP A 24 12.599 12.107 9.248 1.00 1.00 H new ATOM 0 HE3 TRP A 24 8.653 8.519 10.124 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 10.494 12.302 7.351 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 7.437 9.414 8.150 1.00 1.00 H new ATOM 0 HH2 TRP A 24 8.288 11.241 6.785 1.00 1.00 H new ATOM 371 N ALA A 25 10.110 11.272 13.659 1.00 1.00 N ATOM 372 CA ALA A 25 9.021 12.152 14.049 1.00 1.00 C ATOM 373 C ALA A 25 8.638 13.039 12.864 1.00 1.00 C ATOM 374 O ALA A 25 9.509 13.542 12.153 1.00 1.00 O ATOM 375 CB ALA A 25 9.437 12.965 15.277 1.00 1.00 C ATOM 0 H ALA A 25 10.909 11.744 13.236 1.00 1.00 H new ATOM 0 HA ALA A 25 8.139 11.573 14.325 1.00 1.00 H new ATOM 0 HB1 ALA A 25 8.621 13.625 15.570 1.00 1.00 H new ATOM 0 HB2 ALA A 25 9.670 12.289 16.099 1.00 1.00 H new ATOM 0 HB3 ALA A 25 10.318 13.561 15.037 1.00 1.00 H new ATOM 381 N CYS A 26 7.336 13.205 12.686 1.00 1.00 N ATOM 382 CA CYS A 26 6.828 14.022 11.597 1.00 1.00 C ATOM 383 C CYS A 26 7.504 15.393 11.671 1.00 1.00 C ATOM 384 O CYS A 26 7.597 16.019 12.725 1.00 1.00 O ATOM 385 CB CYS A 26 5.303 14.136 11.640 1.00 1.00 C ATOM 386 SG CYS A 26 4.507 14.386 10.011 1.00 1.00 S ATOM 0 H CYS A 26 6.617 12.788 13.277 1.00 1.00 H new ATOM 0 HA CYS A 26 7.065 13.551 10.643 1.00 1.00 H new ATOM 0 HB2 CYS A 26 4.897 13.231 12.092 1.00 1.00 H new ATOM 0 HB3 CYS A 26 5.033 14.967 12.292 1.00 1.00 H new ATOM 0 HG CYS A 26 3.482 15.175 10.145 1.00 1.00 H new ATOM 391 N PRO A 27 7.979 15.850 10.511 1.00 1.00 N ATOM 392 CA PRO A 27 8.653 17.121 10.349 1.00 1.00 C ATOM 393 C PRO A 27 7.650 18.255 10.510 1.00 1.00 C ATOM 394 O PRO A 27 8.053 19.416 10.459 1.00 1.00 O ATOM 395 CB PRO A 27 9.218 17.088 8.930 1.00 1.00 C ATOM 396 CG PRO A 27 8.207 16.185 8.186 1.00 1.00 C ATOM 397 CD PRO A 27 7.888 15.141 9.253 1.00 1.00 C ATOM 0 HA PRO A 27 9.437 17.282 11.088 1.00 1.00 H new ATOM 0 HB2 PRO A 27 9.271 18.084 8.491 1.00 1.00 H new ATOM 0 HB3 PRO A 27 10.226 16.675 8.905 1.00 1.00 H new ATOM 0 HG2 PRO A 27 7.320 16.735 7.872 1.00 1.00 H new ATOM 0 HG3 PRO A 27 8.638 15.738 7.290 1.00 1.00 H new ATOM 0 HD2 PRO A 27 6.893 14.720 9.108 1.00 1.00 H new ATOM 0 HD3 PRO A 27 8.593 14.311 9.216 1.00 1.00 H new ATOM 405 N VAL A 28 6.386 17.906 10.696 1.00 1.00 N ATOM 406 CA VAL A 28 5.349 18.911 10.859 1.00 1.00 C ATOM 407 C VAL A 28 4.866 18.908 12.311 1.00 1.00 C ATOM 408 O VAL A 28 5.434 19.592 13.160 1.00 1.00 O ATOM 409 CB VAL A 28 4.222 18.668 9.853 1.00 1.00 C ATOM 410 CG1 VAL A 28 3.130 19.732 9.986 1.00 1.00 C ATOM 411 CG2 VAL A 28 4.765 18.616 8.424 1.00 1.00 C ATOM 0 H VAL A 28 6.056 16.942 10.738 1.00 1.00 H new ATOM 0 HA VAL A 28 5.744 19.905 10.650 1.00 1.00 H new ATOM 0 HB VAL A 28 3.775 17.699 10.077 1.00 1.00 H new ATOM 0 HG11 VAL A 28 2.341 19.536 9.260 1.00 1.00 H new ATOM 0 HG12 VAL A 28 2.713 19.701 10.992 1.00 1.00 H new ATOM 0 HG13 VAL A 28 3.558 20.717 9.800 1.00 1.00 H new ATOM 0 HG21 VAL A 28 3.944 18.442 7.729 1.00 1.00 H new ATOM 0 HG22 VAL A 28 5.249 19.563 8.184 1.00 1.00 H new ATOM 0 HG23 VAL A 28 5.490 17.806 8.339 1.00 1.00 H new ATOM 421 N CYS A 29 3.820 18.130 12.551 1.00 1.00 N ATOM 422 CA CYS A 29 3.253 18.029 13.885 1.00 1.00 C ATOM 423 C CYS A 29 4.394 17.781 14.874 1.00 1.00 C ATOM 424 O CYS A 29 4.520 18.489 15.872 1.00 1.00 O ATOM 425 CB CYS A 29 2.182 16.939 13.964 1.00 1.00 C ATOM 426 SG CYS A 29 2.725 15.287 13.392 1.00 1.00 S ATOM 0 H CYS A 29 3.351 17.564 11.844 1.00 1.00 H new ATOM 0 HA CYS A 29 2.748 18.961 14.140 1.00 1.00 H new ATOM 0 HB2 CYS A 29 1.842 16.857 14.996 1.00 1.00 H new ATOM 0 HB3 CYS A 29 1.323 17.250 13.370 1.00 1.00 H new ATOM 0 HG CYS A 29 1.934 14.378 13.878 1.00 1.00 H new ATOM 431 N GLY A 30 5.196 16.773 14.562 1.00 1.00 N ATOM 432 CA GLY A 30 6.322 16.422 15.411 1.00 1.00 C ATOM 433 C GLY A 30 6.075 15.094 16.128 1.00 1.00 C ATOM 434 O GLY A 30 6.992 14.522 16.716 1.00 1.00 O ATOM 0 H GLY A 30 5.088 16.188 13.733 1.00 1.00 H new ATOM 0 HA2 GLY A 30 7.228 16.351 14.809 1.00 1.00 H new ATOM 0 HA3 GLY A 30 6.488 17.210 16.145 1.00 1.00 H new ATOM 438 N ALA A 31 4.833 14.639 16.054 1.00 1.00 N ATOM 439 CA ALA A 31 4.455 13.389 16.688 1.00 1.00 C ATOM 440 C ALA A 31 5.397 12.278 16.220 1.00 1.00 C ATOM 441 O ALA A 31 6.072 12.421 15.201 1.00 1.00 O ATOM 442 CB ALA A 31 2.989 13.080 16.375 1.00 1.00 C ATOM 0 H ALA A 31 4.075 15.115 15.564 1.00 1.00 H new ATOM 0 HA ALA A 31 4.548 13.466 17.771 1.00 1.00 H new ATOM 0 HB1 ALA A 31 2.705 12.141 16.851 1.00 1.00 H new ATOM 0 HB2 ALA A 31 2.359 13.884 16.754 1.00 1.00 H new ATOM 0 HB3 ALA A 31 2.858 12.994 15.296 1.00 1.00 H new ATOM 448 N SER A 32 5.412 11.196 16.984 1.00 1.00 N ATOM 449 CA SER A 32 6.260 10.062 16.660 1.00 1.00 C ATOM 450 C SER A 32 5.676 9.294 15.474 1.00 1.00 C ATOM 451 O SER A 32 4.547 9.552 15.059 1.00 1.00 O ATOM 452 CB SER A 32 6.425 9.135 17.866 1.00 1.00 C ATOM 453 OG SER A 32 5.169 8.777 18.438 1.00 1.00 O ATOM 0 H SER A 32 4.850 11.081 17.827 1.00 1.00 H new ATOM 0 HA SER A 32 7.246 10.439 16.389 1.00 1.00 H new ATOM 0 HB2 SER A 32 6.955 8.233 17.560 1.00 1.00 H new ATOM 0 HB3 SER A 32 7.040 9.626 18.620 1.00 1.00 H new ATOM 0 HG SER A 32 5.316 8.183 19.204 1.00 1.00 H new ATOM 459 N LYS A 33 6.471 8.365 14.961 1.00 1.00 N ATOM 460 CA LYS A 33 6.046 7.557 13.831 1.00 1.00 C ATOM 461 C LYS A 33 5.150 6.422 14.330 1.00 1.00 C ATOM 462 O LYS A 33 5.400 5.254 14.035 1.00 1.00 O ATOM 463 CB LYS A 33 7.257 7.078 13.030 1.00 1.00 C ATOM 464 CG LYS A 33 8.320 6.475 13.950 1.00 1.00 C ATOM 465 CD LYS A 33 8.919 5.207 13.339 1.00 1.00 C ATOM 466 CE LYS A 33 9.136 4.133 14.407 1.00 1.00 C ATOM 467 NZ LYS A 33 8.651 2.820 13.928 1.00 1.00 N ATOM 0 H LYS A 33 7.407 8.155 15.308 1.00 1.00 H new ATOM 0 HA LYS A 33 5.451 8.152 13.139 1.00 1.00 H new ATOM 0 HB2 LYS A 33 6.942 6.335 12.297 1.00 1.00 H new ATOM 0 HB3 LYS A 33 7.683 7.913 12.474 1.00 1.00 H new ATOM 0 HG2 LYS A 33 9.109 7.205 14.127 1.00 1.00 H new ATOM 0 HG3 LYS A 33 7.878 6.242 14.919 1.00 1.00 H new ATOM 0 HD2 LYS A 33 8.256 4.825 12.563 1.00 1.00 H new ATOM 0 HD3 LYS A 33 9.868 5.444 12.858 1.00 1.00 H new ATOM 0 HE2 LYS A 33 10.195 4.067 14.655 1.00 1.00 H new ATOM 0 HE3 LYS A 33 8.611 4.410 15.321 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 8.806 2.103 14.665 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 7.635 2.882 13.714 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 9.170 2.551 13.068 1.00 1.00 H new ATOM 480 N ASP A 34 4.124 6.805 15.076 1.00 1.00 N ATOM 481 CA ASP A 34 3.189 5.833 15.619 1.00 1.00 C ATOM 482 C ASP A 34 1.821 6.023 14.959 1.00 1.00 C ATOM 483 O ASP A 34 1.230 5.067 14.462 1.00 1.00 O ATOM 484 CB ASP A 34 3.017 6.017 17.127 1.00 1.00 C ATOM 485 CG ASP A 34 2.108 4.990 17.805 1.00 1.00 C ATOM 486 OD1 ASP A 34 0.902 4.920 17.524 1.00 1.00 O ATOM 487 OD2 ASP A 34 2.692 4.228 18.666 1.00 1.00 O ATOM 0 H ASP A 34 3.919 7.775 15.317 1.00 1.00 H new ATOM 0 HA ASP A 34 3.585 4.837 15.421 1.00 1.00 H new ATOM 0 HB2 ASP A 34 4.000 5.976 17.597 1.00 1.00 H new ATOM 0 HB3 ASP A 34 2.616 7.013 17.313 1.00 1.00 H new ATOM 493 N ALA A 35 1.360 7.265 14.977 1.00 1.00 N ATOM 494 CA ALA A 35 0.074 7.594 14.388 1.00 1.00 C ATOM 495 C ALA A 35 0.106 7.271 12.893 1.00 1.00 C ATOM 496 O ALA A 35 -0.940 7.085 12.271 1.00 1.00 O ATOM 497 CB ALA A 35 -0.252 9.064 14.659 1.00 1.00 C ATOM 0 H ALA A 35 1.855 8.055 15.390 1.00 1.00 H new ATOM 0 HA ALA A 35 -0.718 6.996 14.839 1.00 1.00 H new ATOM 0 HB1 ALA A 35 -1.217 9.310 14.217 1.00 1.00 H new ATOM 0 HB2 ALA A 35 -0.291 9.236 15.735 1.00 1.00 H new ATOM 0 HB3 ALA A 35 0.520 9.695 14.219 1.00 1.00 H new ATOM 503 N PHE A 36 1.316 7.213 12.357 1.00 1.00 N ATOM 504 CA PHE A 36 1.498 6.915 10.947 1.00 1.00 C ATOM 505 C PHE A 36 0.942 5.532 10.603 1.00 1.00 C ATOM 506 O PHE A 36 1.194 4.562 11.317 1.00 1.00 O ATOM 507 CB PHE A 36 3.004 6.928 10.677 1.00 1.00 C ATOM 508 CG PHE A 36 3.586 8.328 10.467 1.00 1.00 C ATOM 509 CD1 PHE A 36 3.852 9.121 11.539 1.00 1.00 C ATOM 510 CD2 PHE A 36 3.837 8.778 9.209 1.00 1.00 C ATOM 511 CE1 PHE A 36 4.392 10.421 11.345 1.00 1.00 C ATOM 512 CE2 PHE A 36 4.377 10.077 9.014 1.00 1.00 C ATOM 513 CZ PHE A 36 4.643 10.870 10.086 1.00 1.00 C ATOM 0 H PHE A 36 2.181 7.368 12.875 1.00 1.00 H new ATOM 0 HA PHE A 36 0.970 7.651 10.340 1.00 1.00 H new ATOM 0 HB2 PHE A 36 3.517 6.454 11.514 1.00 1.00 H new ATOM 0 HB3 PHE A 36 3.210 6.324 9.793 1.00 1.00 H new ATOM 0 HD1 PHE A 36 3.653 8.763 12.538 1.00 1.00 H new ATOM 0 HD2 PHE A 36 3.626 8.148 8.358 1.00 1.00 H new ATOM 0 HE1 PHE A 36 4.603 11.052 12.196 1.00 1.00 H new ATOM 0 HE2 PHE A 36 4.576 10.435 8.015 1.00 1.00 H new ATOM 0 HZ PHE A 36 5.054 11.858 9.938 1.00 1.00 H new ATOM 523 N GLU A 37 0.197 5.484 9.508 1.00 1.00 N ATOM 524 CA GLU A 37 -0.397 4.236 9.060 1.00 1.00 C ATOM 525 C GLU A 37 -0.007 3.954 7.608 1.00 1.00 C ATOM 526 O GLU A 37 0.139 4.879 6.810 1.00 1.00 O ATOM 527 CB GLU A 37 -1.917 4.261 9.226 1.00 1.00 C ATOM 528 CG GLU A 37 -2.411 3.004 9.946 1.00 1.00 C ATOM 529 CD GLU A 37 -2.843 3.325 11.378 1.00 1.00 C ATOM 530 OE1 GLU A 37 -4.022 3.623 11.618 1.00 1.00 O ATOM 531 OE2 GLU A 37 -1.903 3.257 12.259 1.00 1.00 O ATOM 0 H GLU A 37 -0.009 6.290 8.918 1.00 1.00 H new ATOM 0 HA GLU A 37 -0.011 3.428 9.682 1.00 1.00 H new ATOM 0 HB2 GLU A 37 -2.210 5.146 9.790 1.00 1.00 H new ATOM 0 HB3 GLU A 37 -2.392 4.334 8.248 1.00 1.00 H new ATOM 0 HG2 GLU A 37 -3.249 2.572 9.398 1.00 1.00 H new ATOM 0 HG3 GLU A 37 -1.620 2.255 9.961 1.00 1.00 H new ATOM 539 N LYS A 38 0.148 2.673 7.308 1.00 1.00 N ATOM 540 CA LYS A 38 0.517 2.258 5.965 1.00 1.00 C ATOM 541 C LYS A 38 -0.720 2.300 5.066 1.00 1.00 C ATOM 542 O LYS A 38 -1.518 1.364 5.056 1.00 1.00 O ATOM 543 CB LYS A 38 1.208 0.893 5.996 1.00 1.00 C ATOM 544 CG LYS A 38 2.039 0.670 4.731 1.00 1.00 C ATOM 545 CD LYS A 38 3.240 -0.234 5.016 1.00 1.00 C ATOM 546 CE LYS A 38 2.890 -1.704 4.773 1.00 1.00 C ATOM 547 NZ LYS A 38 4.119 -2.526 4.720 1.00 1.00 N ATOM 0 H LYS A 38 0.025 1.908 7.972 1.00 1.00 H new ATOM 0 HA LYS A 38 1.245 2.948 5.540 1.00 1.00 H new ATOM 0 HB2 LYS A 38 1.851 0.827 6.874 1.00 1.00 H new ATOM 0 HB3 LYS A 38 0.460 0.105 6.088 1.00 1.00 H new ATOM 0 HG2 LYS A 38 1.417 0.221 3.957 1.00 1.00 H new ATOM 0 HG3 LYS A 38 2.385 1.629 4.345 1.00 1.00 H new ATOM 0 HD2 LYS A 38 4.076 0.055 4.379 1.00 1.00 H new ATOM 0 HD3 LYS A 38 3.564 -0.099 6.048 1.00 1.00 H new ATOM 0 HE2 LYS A 38 2.238 -2.065 5.568 1.00 1.00 H new ATOM 0 HE3 LYS A 38 2.338 -1.803 3.838 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 3.864 -3.521 4.555 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 4.728 -2.191 3.946 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 4.630 -2.445 5.622 1.00 1.00 H new ATOM 560 N GLN A 39 -0.839 3.395 4.329 1.00 1.00 N ATOM 561 CA GLN A 39 -1.966 3.572 3.427 1.00 1.00 C ATOM 562 C GLN A 39 -1.577 4.488 2.265 1.00 1.00 C ATOM 563 O GLN A 39 -2.112 4.363 1.165 1.00 1.00 O ATOM 564 CB GLN A 39 -3.184 4.119 4.174 1.00 1.00 C ATOM 565 CG GLN A 39 -4.464 3.409 3.728 1.00 1.00 C ATOM 566 CD GLN A 39 -5.036 2.550 4.857 1.00 1.00 C ATOM 567 OE1 GLN A 39 -5.858 2.984 5.646 1.00 1.00 O ATOM 568 NE2 GLN A 39 -4.557 1.310 4.890 1.00 1.00 N ATOM 0 H GLN A 39 -0.174 4.168 4.338 1.00 1.00 H new ATOM 0 HA GLN A 39 -2.238 2.598 3.020 1.00 1.00 H new ATOM 0 HB2 GLN A 39 -3.046 3.988 5.247 1.00 1.00 H new ATOM 0 HB3 GLN A 39 -3.276 5.190 3.993 1.00 1.00 H new ATOM 0 HG2 GLN A 39 -5.204 4.147 3.417 1.00 1.00 H new ATOM 0 HG3 GLN A 39 -4.254 2.783 2.861 1.00 1.00 H new ATOM 0 HE21 GLN A 39 -3.870 1.010 4.199 1.00 1.00 H new ATOM 0 HE22 GLN A 39 -4.877 0.659 5.607 1.00 1.00 H new TER 577 GLN A 39