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 -174:sc= -0.0229 USER MOD Set 1.2: A 9 CYS SG : rot -87:sc= 1.28 USER MOD Set 1.3: A 26 CYS SG : rot -150:sc= -0.679 USER MOD Set 1.4: A 29 CYS SG : rot 158:sc= -0.359 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 132:sc= 0.0194 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -107:sc= 0.637 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 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 2.506 -0.876 -2.902 1.00 1.00 N ATOM 2 CA MET A 1 2.517 0.528 -2.532 1.00 1.00 C ATOM 3 C MET A 1 3.248 0.740 -1.204 1.00 1.00 C ATOM 4 O MET A 1 3.159 -0.091 -0.303 1.00 1.00 O ATOM 5 CB MET A 1 1.078 1.036 -2.409 1.00 1.00 C ATOM 6 CG MET A 1 0.603 1.664 -3.720 1.00 1.00 C ATOM 7 SD MET A 1 -0.251 3.195 -3.390 1.00 1.00 S ATOM 8 CE MET A 1 -0.205 3.932 -5.015 1.00 1.00 C ATOM 0 H1 MET A 1 1.542 -1.155 -3.176 1.00 1.00 H new ATOM 0 H2 MET A 1 3.152 -1.029 -3.703 1.00 1.00 H new ATOM 0 H3 MET A 1 2.816 -1.451 -2.092 1.00 1.00 H new ATOM 0 HA MET A 1 3.043 1.084 -3.308 1.00 1.00 H new ATOM 0 HB2 MET A 1 0.420 0.211 -2.138 1.00 1.00 H new ATOM 0 HB3 MET A 1 1.016 1.771 -1.606 1.00 1.00 H new ATOM 0 HG2 MET A 1 1.455 1.847 -4.375 1.00 1.00 H new ATOM 0 HG3 MET A 1 -0.059 0.975 -4.244 1.00 1.00 H new ATOM 0 HE1 MET A 1 -0.700 4.903 -4.988 1.00 1.00 H new ATOM 0 HE2 MET A 1 0.831 4.061 -5.327 1.00 1.00 H new ATOM 0 HE3 MET A 1 -0.719 3.282 -5.724 1.00 1.00 H new ATOM 18 N ASP A 2 3.955 1.859 -1.127 1.00 1.00 N ATOM 19 CA ASP A 2 4.702 2.190 0.074 1.00 1.00 C ATOM 20 C ASP A 2 4.655 3.702 0.298 1.00 1.00 C ATOM 21 O ASP A 2 5.272 4.463 -0.447 1.00 1.00 O ATOM 22 CB ASP A 2 6.169 1.776 -0.057 1.00 1.00 C ATOM 23 CG ASP A 2 6.686 0.861 1.055 1.00 1.00 C ATOM 24 OD1 ASP A 2 6.272 0.973 2.218 1.00 1.00 O ATOM 25 OD2 ASP A 2 7.561 -0.010 0.682 1.00 1.00 O ATOM 0 H ASP A 2 4.026 2.547 -1.877 1.00 1.00 H new ATOM 0 HA ASP A 2 4.250 1.655 0.910 1.00 1.00 H new ATOM 0 HB2 ASP A 2 6.304 1.272 -1.014 1.00 1.00 H new ATOM 0 HB3 ASP A 2 6.784 2.676 -0.081 1.00 1.00 H new ATOM 31 N ILE A 3 3.918 4.094 1.327 1.00 1.00 N ATOM 32 CA ILE A 3 3.781 5.502 1.658 1.00 1.00 C ATOM 33 C ILE A 3 3.404 5.640 3.134 1.00 1.00 C ATOM 34 O ILE A 3 2.618 4.872 3.682 1.00 1.00 O ATOM 35 CB ILE A 3 2.798 6.184 0.704 1.00 1.00 C ATOM 36 CG1 ILE A 3 3.481 6.557 -0.614 1.00 1.00 C ATOM 37 CG2 ILE A 3 2.138 7.393 1.370 1.00 1.00 C ATOM 38 CD1 ILE A 3 3.122 5.560 -1.717 1.00 1.00 C ATOM 0 H ILE A 3 3.409 3.460 1.943 1.00 1.00 H new ATOM 0 HA ILE A 3 4.731 6.020 1.522 1.00 1.00 H new ATOM 0 HB ILE A 3 2.005 5.475 0.466 1.00 1.00 H new ATOM 0 HG12 ILE A 3 3.179 7.561 -0.913 1.00 1.00 H new ATOM 0 HG13 ILE A 3 4.562 6.578 -0.475 1.00 1.00 H new ATOM 0 HG21 ILE A 3 1.444 7.860 0.671 1.00 1.00 H new ATOM 0 HG22 ILE A 3 1.595 7.068 2.258 1.00 1.00 H new ATOM 0 HG23 ILE A 3 2.904 8.114 1.657 1.00 1.00 H new ATOM 0 HD11 ILE A 3 3.620 5.847 -2.643 1.00 1.00 H new ATOM 0 HD12 ILE A 3 3.447 4.561 -1.425 1.00 1.00 H new ATOM 0 HD13 ILE A 3 2.043 5.560 -1.870 1.00 1.00 H new ATOM 50 N TYR A 4 3.992 6.654 3.774 1.00 1.00 N ATOM 51 CA TYR A 4 3.741 6.919 5.175 1.00 1.00 C ATOM 52 C TYR A 4 3.043 8.263 5.330 1.00 1.00 C ATOM 53 O TYR A 4 3.727 9.275 5.471 1.00 1.00 O ATOM 54 CB TYR A 4 5.063 6.906 5.939 1.00 1.00 C ATOM 55 CG TYR A 4 5.574 5.516 6.233 1.00 1.00 C ATOM 56 CD1 TYR A 4 4.842 4.663 7.067 1.00 1.00 C ATOM 57 CD2 TYR A 4 6.782 5.080 5.674 1.00 1.00 C ATOM 58 CE1 TYR A 4 5.316 3.373 7.340 1.00 1.00 C ATOM 59 CE2 TYR A 4 7.256 3.793 5.946 1.00 1.00 C ATOM 60 CZ TYR A 4 6.523 2.938 6.779 1.00 1.00 C ATOM 61 OH TYR A 4 6.984 1.682 7.045 1.00 1.00 O ATOM 0 H TYR A 4 4.646 7.302 3.334 1.00 1.00 H new ATOM 0 HA TYR A 4 3.091 6.145 5.584 1.00 1.00 H new ATOM 0 HB2 TYR A 4 5.813 7.446 5.361 1.00 1.00 H new ATOM 0 HB3 TYR A 4 4.936 7.444 6.878 1.00 1.00 H new ATOM 0 HD1 TYR A 4 3.912 4.999 7.500 1.00 1.00 H new ATOM 0 HD2 TYR A 4 7.348 5.739 5.032 1.00 1.00 H new ATOM 0 HE1 TYR A 4 4.751 2.715 7.983 1.00 1.00 H new ATOM 0 HE2 TYR A 4 8.187 3.458 5.514 1.00 1.00 H new ATOM 0 HH TYR A 4 7.833 1.539 6.577 1.00 1.00 H new ATOM 71 N VAL A 5 1.719 8.250 5.302 1.00 1.00 N ATOM 72 CA VAL A 5 0.955 9.478 5.441 1.00 1.00 C ATOM 73 C VAL A 5 0.524 9.644 6.899 1.00 1.00 C ATOM 74 O VAL A 5 -0.203 8.808 7.434 1.00 1.00 O ATOM 75 CB VAL A 5 -0.225 9.474 4.466 1.00 1.00 C ATOM 76 CG1 VAL A 5 -1.076 10.735 4.630 1.00 1.00 C ATOM 77 CG2 VAL A 5 0.259 9.323 3.022 1.00 1.00 C ATOM 0 H VAL A 5 1.155 7.408 5.185 1.00 1.00 H new ATOM 0 HA VAL A 5 1.570 10.341 5.184 1.00 1.00 H new ATOM 0 HB VAL A 5 -0.852 8.614 4.701 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -1.907 10.707 3.926 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -1.464 10.782 5.648 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -0.464 11.615 4.434 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -0.598 9.323 2.349 1.00 1.00 H new ATOM 0 HG22 VAL A 5 0.918 10.154 2.770 1.00 1.00 H new ATOM 0 HG23 VAL A 5 0.803 8.384 2.917 1.00 1.00 H new ATOM 87 N CYS A 6 0.992 10.727 7.502 1.00 1.00 N ATOM 88 CA CYS A 6 0.664 11.013 8.888 1.00 1.00 C ATOM 89 C CYS A 6 -0.858 11.109 9.012 1.00 1.00 C ATOM 90 O CYS A 6 -1.539 11.487 8.061 1.00 1.00 O ATOM 91 CB CYS A 6 1.358 12.283 9.383 1.00 1.00 C ATOM 92 SG CYS A 6 1.310 12.527 11.197 1.00 1.00 S ATOM 0 H CYS A 6 1.596 11.417 7.056 1.00 1.00 H new ATOM 0 HA CYS A 6 1.029 10.207 9.524 1.00 1.00 H new ATOM 0 HB2 CYS A 6 2.399 12.260 9.061 1.00 1.00 H new ATOM 0 HB3 CYS A 6 0.894 13.144 8.902 1.00 1.00 H new ATOM 0 HG CYS A 6 1.823 13.684 11.493 1.00 1.00 H new ATOM 97 N THR A 7 -1.347 10.758 10.193 1.00 1.00 N ATOM 98 CA THR A 7 -2.775 10.801 10.453 1.00 1.00 C ATOM 99 C THR A 7 -3.107 11.934 11.426 1.00 1.00 C ATOM 100 O THR A 7 -4.183 11.950 12.023 1.00 1.00 O ATOM 101 CB THR A 7 -3.205 9.421 10.958 1.00 1.00 C ATOM 102 OG1 THR A 7 -2.298 9.143 12.020 1.00 1.00 O ATOM 103 CG2 THR A 7 -2.934 8.314 9.937 1.00 1.00 C ATOM 0 H THR A 7 -0.779 10.443 10.980 1.00 1.00 H new ATOM 0 HA THR A 7 -3.336 11.021 9.544 1.00 1.00 H new ATOM 0 HB THR A 7 -4.267 9.438 11.202 1.00 1.00 H new ATOM 0 HG1 THR A 7 -1.660 8.456 11.734 1.00 1.00 H new ATOM 0 HG21 THR A 7 -3.257 7.356 10.345 1.00 1.00 H new ATOM 0 HG22 THR A 7 -3.485 8.522 9.020 1.00 1.00 H new ATOM 0 HG23 THR A 7 -1.867 8.274 9.718 1.00 1.00 H new ATOM 111 N VAL A 8 -2.163 12.854 11.557 1.00 1.00 N ATOM 112 CA VAL A 8 -2.341 13.989 12.447 1.00 1.00 C ATOM 113 C VAL A 8 -2.446 15.271 11.618 1.00 1.00 C ATOM 114 O VAL A 8 -3.393 16.040 11.776 1.00 1.00 O ATOM 115 CB VAL A 8 -1.208 14.032 13.474 1.00 1.00 C ATOM 116 CG1 VAL A 8 -1.227 15.346 14.257 1.00 1.00 C ATOM 117 CG2 VAL A 8 -1.276 12.829 14.417 1.00 1.00 C ATOM 0 H VAL A 8 -1.272 12.837 11.061 1.00 1.00 H new ATOM 0 HA VAL A 8 -3.269 13.890 13.011 1.00 1.00 H new ATOM 0 HB VAL A 8 -0.263 13.979 12.933 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -0.411 15.350 14.980 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -1.106 16.182 13.568 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -2.178 15.443 14.782 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -0.459 12.884 15.137 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -2.228 12.836 14.947 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -1.189 11.909 13.840 1.00 1.00 H new ATOM 127 N CYS A 9 -1.461 15.460 10.753 1.00 1.00 N ATOM 128 CA CYS A 9 -1.432 16.635 9.899 1.00 1.00 C ATOM 129 C CYS A 9 -1.746 16.197 8.467 1.00 1.00 C ATOM 130 O CYS A 9 -2.169 17.007 7.644 1.00 1.00 O ATOM 131 CB CYS A 9 -0.091 17.366 9.990 1.00 1.00 C ATOM 132 SG CYS A 9 1.373 16.275 10.112 1.00 1.00 S ATOM 0 H CYS A 9 -0.677 14.820 10.625 1.00 1.00 H new ATOM 0 HA CYS A 9 -2.185 17.349 10.233 1.00 1.00 H new ATOM 0 HB2 CYS A 9 0.020 18.002 9.112 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -0.110 18.023 10.859 1.00 1.00 H new ATOM 0 HG CYS A 9 1.595 15.985 11.360 1.00 1.00 H new ATOM 137 N GLY A 10 -1.525 14.915 8.212 1.00 1.00 N ATOM 138 CA GLY A 10 -1.781 14.360 6.895 1.00 1.00 C ATOM 139 C GLY A 10 -0.542 14.473 6.003 1.00 1.00 C ATOM 140 O GLY A 10 -0.614 14.439 4.777 1.00 1.00 O ATOM 0 H GLY A 10 -1.172 14.246 8.896 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -2.073 13.314 6.988 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -2.617 14.884 6.431 1.00 1.00 H new ATOM 144 N TYR A 11 0.614 14.609 6.658 1.00 1.00 N ATOM 145 CA TYR A 11 1.877 14.731 5.959 1.00 1.00 C ATOM 146 C TYR A 11 2.049 13.564 4.996 1.00 1.00 C ATOM 147 O TYR A 11 1.492 12.497 5.250 1.00 1.00 O ATOM 148 CB TYR A 11 3.017 14.766 6.973 1.00 1.00 C ATOM 149 CG TYR A 11 4.370 15.017 6.351 1.00 1.00 C ATOM 150 CD1 TYR A 11 4.535 16.059 5.431 1.00 1.00 C ATOM 151 CD2 TYR A 11 5.458 14.207 6.693 1.00 1.00 C ATOM 152 CE1 TYR A 11 5.789 16.292 4.854 1.00 1.00 C ATOM 153 CE2 TYR A 11 6.712 14.439 6.117 1.00 1.00 C ATOM 154 CZ TYR A 11 6.878 15.481 5.197 1.00 1.00 C ATOM 155 OH TYR A 11 8.100 15.706 4.635 1.00 1.00 O ATOM 0 H TYR A 11 0.692 14.636 7.675 1.00 1.00 H new ATOM 0 HA TYR A 11 1.890 15.657 5.384 1.00 1.00 H new ATOM 0 HB2 TYR A 11 2.814 15.544 7.709 1.00 1.00 H new ATOM 0 HB3 TYR A 11 3.043 13.818 7.511 1.00 1.00 H new ATOM 0 HD1 TYR A 11 3.695 16.683 5.166 1.00 1.00 H new ATOM 0 HD2 TYR A 11 5.330 13.402 7.402 1.00 1.00 H new ATOM 0 HE1 TYR A 11 5.917 17.097 4.145 1.00 1.00 H new ATOM 0 HE2 TYR A 11 7.552 13.814 6.382 1.00 1.00 H new ATOM 0 HH TYR A 11 8.745 15.055 4.982 1.00 1.00 H new ATOM 165 N GLU A 12 2.802 13.782 3.928 1.00 1.00 N ATOM 166 CA GLU A 12 3.030 12.735 2.947 1.00 1.00 C ATOM 167 C GLU A 12 4.526 12.435 2.828 1.00 1.00 C ATOM 168 O GLU A 12 5.351 13.314 2.588 1.00 1.00 O ATOM 169 CB GLU A 12 2.439 13.118 1.589 1.00 1.00 C ATOM 170 CG GLU A 12 1.073 12.460 1.381 1.00 1.00 C ATOM 171 CD GLU A 12 -0.019 13.512 1.183 1.00 1.00 C ATOM 172 OE1 GLU A 12 -0.416 13.787 0.041 1.00 1.00 O ATOM 173 OE2 GLU A 12 -0.459 14.052 2.269 1.00 1.00 O ATOM 0 H GLU A 12 3.262 14.668 3.721 1.00 1.00 H new ATOM 0 HA GLU A 12 2.524 11.831 3.285 1.00 1.00 H new ATOM 0 HB2 GLU A 12 2.339 14.201 1.524 1.00 1.00 H new ATOM 0 HB3 GLU A 12 3.119 12.813 0.793 1.00 1.00 H new ATOM 0 HG2 GLU A 12 1.111 11.802 0.513 1.00 1.00 H new ATOM 0 HG3 GLU A 12 0.831 11.837 2.242 1.00 1.00 H new ATOM 181 N TYR A 13 4.861 11.155 3.006 1.00 1.00 N ATOM 182 CA TYR A 13 6.237 10.709 2.928 1.00 1.00 C ATOM 183 C TYR A 13 6.398 9.732 1.770 1.00 1.00 C ATOM 184 O TYR A 13 5.390 9.278 1.232 1.00 1.00 O ATOM 185 CB TYR A 13 6.633 10.053 4.247 1.00 1.00 C ATOM 186 CG TYR A 13 8.090 9.660 4.311 1.00 1.00 C ATOM 187 CD1 TYR A 13 9.080 10.649 4.366 1.00 1.00 C ATOM 188 CD2 TYR A 13 8.451 8.308 4.316 1.00 1.00 C ATOM 189 CE1 TYR A 13 10.430 10.285 4.425 1.00 1.00 C ATOM 190 CE2 TYR A 13 9.800 7.944 4.376 1.00 1.00 C ATOM 191 CZ TYR A 13 10.791 8.932 4.430 1.00 1.00 C ATOM 192 OH TYR A 13 12.107 8.577 4.488 1.00 1.00 O ATOM 0 H TYR A 13 4.189 10.414 3.205 1.00 1.00 H new ATOM 0 HA TYR A 13 6.891 11.563 2.751 1.00 1.00 H new ATOM 0 HB2 TYR A 13 6.414 10.739 5.065 1.00 1.00 H new ATOM 0 HB3 TYR A 13 6.019 9.166 4.401 1.00 1.00 H new ATOM 0 HD1 TYR A 13 8.802 11.693 4.363 1.00 1.00 H new ATOM 0 HD2 TYR A 13 7.688 7.545 4.274 1.00 1.00 H new ATOM 0 HE1 TYR A 13 11.194 11.048 4.467 1.00 1.00 H new ATOM 0 HE2 TYR A 13 10.078 6.900 4.381 1.00 1.00 H new ATOM 0 HH TYR A 13 12.183 7.600 4.484 1.00 1.00 H new ATOM 202 N ASP A 14 7.639 9.434 1.415 1.00 1.00 N ATOM 203 CA ASP A 14 7.903 8.512 0.323 1.00 1.00 C ATOM 204 C ASP A 14 9.076 7.605 0.699 1.00 1.00 C ATOM 205 O ASP A 14 10.241 7.912 0.456 1.00 1.00 O ATOM 206 CB ASP A 14 8.278 9.265 -0.955 1.00 1.00 C ATOM 207 CG ASP A 14 7.973 8.521 -2.257 1.00 1.00 C ATOM 208 OD1 ASP A 14 7.450 9.105 -3.219 1.00 1.00 O ATOM 209 OD2 ASP A 14 8.301 7.274 -2.261 1.00 1.00 O ATOM 0 H ASP A 14 8.472 9.814 1.864 1.00 1.00 H new ATOM 0 HA ASP A 14 6.998 7.930 0.147 1.00 1.00 H new ATOM 0 HB2 ASP A 14 7.749 10.218 -0.966 1.00 1.00 H new ATOM 0 HB3 ASP A 14 9.344 9.493 -0.925 1.00 1.00 H new ATOM 215 N PRO A 15 8.737 6.465 1.305 1.00 1.00 N ATOM 216 CA PRO A 15 9.683 5.463 1.746 1.00 1.00 C ATOM 217 C PRO A 15 10.830 5.372 0.751 1.00 1.00 C ATOM 218 O PRO A 15 10.599 4.969 -0.388 1.00 1.00 O ATOM 219 CB PRO A 15 8.884 4.160 1.781 1.00 1.00 C ATOM 220 CG PRO A 15 7.496 4.689 2.238 1.00 1.00 C ATOM 221 CD PRO A 15 7.377 6.074 1.607 1.00 1.00 C ATOM 0 HA PRO A 15 10.121 5.691 2.718 1.00 1.00 H new ATOM 0 HB2 PRO A 15 8.842 3.674 0.806 1.00 1.00 H new ATOM 0 HB3 PRO A 15 9.302 3.436 2.480 1.00 1.00 H new ATOM 0 HG2 PRO A 15 6.693 4.032 1.904 1.00 1.00 H new ATOM 0 HG3 PRO A 15 7.432 4.743 3.325 1.00 1.00 H new ATOM 0 HD2 PRO A 15 6.765 6.046 0.706 1.00 1.00 H new ATOM 0 HD3 PRO A 15 6.906 6.780 2.291 1.00 1.00 H new ATOM 229 N ALA A 16 12.025 5.742 1.188 1.00 1.00 N ATOM 230 CA ALA A 16 13.187 5.695 0.318 1.00 1.00 C ATOM 231 C ALA A 16 14.316 6.524 0.936 1.00 1.00 C ATOM 232 O ALA A 16 14.639 7.603 0.444 1.00 1.00 O ATOM 233 CB ALA A 16 12.800 6.188 -1.078 1.00 1.00 C ATOM 0 H ALA A 16 12.213 6.076 2.133 1.00 1.00 H new ATOM 0 HA ALA A 16 13.547 4.672 0.215 1.00 1.00 H new ATOM 0 HB1 ALA A 16 13.672 6.153 -1.731 1.00 1.00 H new ATOM 0 HB2 ALA A 16 12.016 5.550 -1.485 1.00 1.00 H new ATOM 0 HB3 ALA A 16 12.436 7.213 -1.014 1.00 1.00 H new ATOM 239 N PHE A 17 14.885 5.985 2.005 1.00 1.00 N ATOM 240 CA PHE A 17 15.969 6.661 2.696 1.00 1.00 C ATOM 241 C PHE A 17 16.969 5.652 3.265 1.00 1.00 C ATOM 242 O PHE A 17 16.685 4.457 3.325 1.00 1.00 O ATOM 243 CB PHE A 17 15.344 7.448 3.850 1.00 1.00 C ATOM 244 CG PHE A 17 15.695 8.937 3.849 1.00 1.00 C ATOM 245 CD1 PHE A 17 15.792 9.612 2.673 1.00 1.00 C ATOM 246 CD2 PHE A 17 15.908 9.587 5.025 1.00 1.00 C ATOM 247 CE1 PHE A 17 16.118 10.995 2.672 1.00 1.00 C ATOM 248 CE2 PHE A 17 16.233 10.968 5.025 1.00 1.00 C ATOM 249 CZ PHE A 17 16.331 11.643 3.847 1.00 1.00 C ATOM 0 H PHE A 17 14.615 5.088 2.409 1.00 1.00 H new ATOM 0 HA PHE A 17 16.503 7.311 2.003 1.00 1.00 H new ATOM 0 HB2 PHE A 17 14.260 7.341 3.805 1.00 1.00 H new ATOM 0 HB3 PHE A 17 15.669 7.009 4.793 1.00 1.00 H new ATOM 0 HD1 PHE A 17 15.621 9.097 1.739 1.00 1.00 H new ATOM 0 HD2 PHE A 17 15.830 9.051 5.959 1.00 1.00 H new ATOM 0 HE1 PHE A 17 16.196 11.531 1.738 1.00 1.00 H new ATOM 0 HE2 PHE A 17 16.403 11.483 5.959 1.00 1.00 H new ATOM 0 HZ PHE A 17 16.578 12.694 3.846 1.00 1.00 H new ATOM 259 N GLU A 18 18.120 6.171 3.668 1.00 1.00 N ATOM 260 CA GLU A 18 19.163 5.331 4.230 1.00 1.00 C ATOM 261 C GLU A 18 18.701 4.729 5.560 1.00 1.00 C ATOM 262 O GLU A 18 17.550 4.900 5.955 1.00 1.00 O ATOM 263 CB GLU A 18 20.464 6.116 4.407 1.00 1.00 C ATOM 264 CG GLU A 18 20.215 7.431 5.148 1.00 1.00 C ATOM 265 CD GLU A 18 20.724 8.624 4.335 1.00 1.00 C ATOM 266 OE1 GLU A 18 20.689 8.590 3.096 1.00 1.00 O ATOM 267 OE2 GLU A 18 21.167 9.611 5.036 1.00 1.00 O ATOM 0 H GLU A 18 18.353 7.163 3.616 1.00 1.00 H new ATOM 0 HA GLU A 18 19.361 4.516 3.533 1.00 1.00 H new ATOM 0 HB2 GLU A 18 21.184 5.513 4.961 1.00 1.00 H new ATOM 0 HB3 GLU A 18 20.904 6.322 3.431 1.00 1.00 H new ATOM 0 HG2 GLU A 18 19.149 7.547 5.342 1.00 1.00 H new ATOM 0 HG3 GLU A 18 20.714 7.407 6.117 1.00 1.00 H new ATOM 275 N ASP A 19 19.625 4.037 6.211 1.00 1.00 N ATOM 276 CA ASP A 19 19.327 3.410 7.488 1.00 1.00 C ATOM 277 C ASP A 19 18.488 4.366 8.338 1.00 1.00 C ATOM 278 O ASP A 19 18.981 5.400 8.786 1.00 1.00 O ATOM 279 CB ASP A 19 20.611 3.094 8.259 1.00 1.00 C ATOM 280 CG ASP A 19 20.399 2.604 9.693 1.00 1.00 C ATOM 281 OD1 ASP A 19 20.065 3.389 10.593 1.00 1.00 O ATOM 282 OD2 ASP A 19 20.594 1.341 9.872 1.00 1.00 O ATOM 0 H ASP A 19 20.579 3.897 5.879 1.00 1.00 H new ATOM 0 HA ASP A 19 18.787 2.484 7.291 1.00 1.00 H new ATOM 0 HB2 ASP A 19 21.169 2.335 7.710 1.00 1.00 H new ATOM 0 HB3 ASP A 19 21.231 3.990 8.285 1.00 1.00 H new ATOM 288 N LEU A 20 17.234 3.985 8.534 1.00 1.00 N ATOM 289 CA LEU A 20 16.321 4.797 9.323 1.00 1.00 C ATOM 290 C LEU A 20 16.699 4.689 10.802 1.00 1.00 C ATOM 291 O LEU A 20 17.171 3.661 11.281 1.00 1.00 O ATOM 292 CB LEU A 20 14.870 4.409 9.029 1.00 1.00 C ATOM 293 CG LEU A 20 13.915 5.565 8.729 1.00 1.00 C ATOM 294 CD1 LEU A 20 13.213 5.363 7.384 1.00 1.00 C ATOM 295 CD2 LEU A 20 12.918 5.764 9.872 1.00 1.00 C ATOM 0 H LEU A 20 16.829 3.126 8.161 1.00 1.00 H new ATOM 0 HA LEU A 20 16.408 5.848 9.047 1.00 1.00 H new ATOM 0 HB2 LEU A 20 14.862 3.727 8.179 1.00 1.00 H new ATOM 0 HB3 LEU A 20 14.482 3.856 9.884 1.00 1.00 H new ATOM 0 HG LEU A 20 14.502 6.480 8.651 1.00 1.00 H new ATOM 0 HD11 LEU A 20 12.540 6.199 7.196 1.00 1.00 H new ATOM 0 HD12 LEU A 20 13.957 5.310 6.589 1.00 1.00 H new ATOM 0 HD13 LEU A 20 12.641 4.435 7.408 1.00 1.00 H new ATOM 0 HD21 LEU A 20 12.251 6.592 9.633 1.00 1.00 H new ATOM 0 HD22 LEU A 20 12.333 4.854 10.007 1.00 1.00 H new ATOM 0 HD23 LEU A 20 13.459 5.988 10.792 1.00 1.00 H new ATOM 307 N PRO A 21 16.474 5.791 11.522 1.00 1.00 N ATOM 308 CA PRO A 21 16.755 5.911 12.936 1.00 1.00 C ATOM 309 C PRO A 21 15.628 5.274 13.736 1.00 1.00 C ATOM 310 O PRO A 21 14.653 4.826 13.136 1.00 1.00 O ATOM 311 CB PRO A 21 16.829 7.415 13.195 1.00 1.00 C ATOM 312 CG PRO A 21 15.843 7.965 12.184 1.00 1.00 C ATOM 313 CD PRO A 21 15.920 7.016 10.989 1.00 1.00 C ATOM 0 HA PRO A 21 17.677 5.409 13.230 1.00 1.00 H new ATOM 0 HB2 PRO A 21 16.546 7.666 14.217 1.00 1.00 H new ATOM 0 HB3 PRO A 21 17.834 7.806 13.037 1.00 1.00 H new ATOM 0 HG2 PRO A 21 14.834 7.998 12.596 1.00 1.00 H new ATOM 0 HG3 PRO A 21 16.103 8.983 11.895 1.00 1.00 H new ATOM 0 HD2 PRO A 21 14.935 6.848 10.554 1.00 1.00 H new ATOM 0 HD3 PRO A 21 16.551 7.425 10.200 1.00 1.00 H new ATOM 321 N ASP A 22 15.777 5.244 15.053 1.00 1.00 N ATOM 322 CA ASP A 22 14.760 4.657 15.908 1.00 1.00 C ATOM 323 C ASP A 22 14.073 5.764 16.710 1.00 1.00 C ATOM 324 O ASP A 22 14.086 5.744 17.941 1.00 1.00 O ATOM 325 CB ASP A 22 15.378 3.668 16.899 1.00 1.00 C ATOM 326 CG ASP A 22 16.656 4.153 17.585 1.00 1.00 C ATOM 327 OD1 ASP A 22 17.720 4.256 16.954 1.00 1.00 O ATOM 328 OD2 ASP A 22 16.530 4.435 18.837 1.00 1.00 O ATOM 0 H ASP A 22 16.587 5.617 15.548 1.00 1.00 H new ATOM 0 HA ASP A 22 14.046 4.132 15.273 1.00 1.00 H new ATOM 0 HB2 ASP A 22 14.639 3.435 17.665 1.00 1.00 H new ATOM 0 HB3 ASP A 22 15.596 2.739 16.373 1.00 1.00 H new ATOM 334 N ASP A 23 13.490 6.703 15.982 1.00 1.00 N ATOM 335 CA ASP A 23 12.799 7.816 16.610 1.00 1.00 C ATOM 336 C ASP A 23 12.570 8.920 15.575 1.00 1.00 C ATOM 337 O ASP A 23 13.245 9.948 15.599 1.00 1.00 O ATOM 338 CB ASP A 23 13.629 8.406 17.753 1.00 1.00 C ATOM 339 CG ASP A 23 13.263 7.894 19.147 1.00 1.00 C ATOM 340 OD1 ASP A 23 14.127 7.418 19.900 1.00 1.00 O ATOM 341 OD2 ASP A 23 12.016 8.001 19.458 1.00 1.00 O ATOM 0 H ASP A 23 13.482 6.717 14.962 1.00 1.00 H new ATOM 0 HA ASP A 23 11.853 7.445 17.004 1.00 1.00 H new ATOM 0 HB2 ASP A 23 14.681 8.190 17.567 1.00 1.00 H new ATOM 0 HB3 ASP A 23 13.519 9.490 17.740 1.00 1.00 H new ATOM 347 N TRP A 24 11.617 8.669 14.690 1.00 1.00 N ATOM 348 CA TRP A 24 11.291 9.628 13.648 1.00 1.00 C ATOM 349 C TRP A 24 9.992 10.332 14.043 1.00 1.00 C ATOM 350 O TRP A 24 9.028 9.683 14.448 1.00 1.00 O ATOM 351 CB TRP A 24 11.209 8.946 12.282 1.00 1.00 C ATOM 352 CG TRP A 24 11.452 9.888 11.100 1.00 1.00 C ATOM 353 CD1 TRP A 24 12.526 10.651 10.862 1.00 1.00 C ATOM 354 CD2 TRP A 24 10.552 10.136 9.999 1.00 1.00 C ATOM 355 NE1 TRP A 24 12.386 11.371 9.692 1.00 1.00 N ATOM 356 CE2 TRP A 24 11.147 11.048 9.151 1.00 1.00 C ATOM 357 CE3 TRP A 24 9.277 9.608 9.730 1.00 1.00 C ATOM 358 CZ2 TRP A 24 10.542 11.510 7.977 1.00 1.00 C ATOM 359 CZ3 TRP A 24 8.685 10.080 8.552 1.00 1.00 C ATOM 360 CH2 TRP A 24 9.271 10.998 7.687 1.00 1.00 C ATOM 0 H TRP A 24 11.060 7.815 14.673 1.00 1.00 H new ATOM 0 HA TRP A 24 12.078 10.376 13.553 1.00 1.00 H new ATOM 0 HB2 TRP A 24 11.940 8.139 12.246 1.00 1.00 H new ATOM 0 HB3 TRP A 24 10.225 8.490 12.174 1.00 1.00 H new ATOM 0 HD1 TRP A 24 13.393 10.698 11.504 1.00 1.00 H new ATOM 0 HE1 TRP A 24 13.067 12.020 9.297 1.00 1.00 H new ATOM 0 HE3 TRP A 24 8.793 8.895 10.380 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 11.029 12.223 7.329 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 7.705 9.705 8.297 1.00 1.00 H new ATOM 0 HH2 TRP A 24 8.749 11.314 6.796 1.00 1.00 H new ATOM 371 N ALA A 25 10.006 11.650 13.912 1.00 1.00 N ATOM 372 CA ALA A 25 8.840 12.450 14.250 1.00 1.00 C ATOM 373 C ALA A 25 8.474 13.338 13.060 1.00 1.00 C ATOM 374 O ALA A 25 9.352 13.884 12.395 1.00 1.00 O ATOM 375 CB ALA A 25 9.127 13.259 15.516 1.00 1.00 C ATOM 0 H ALA A 25 10.807 12.185 13.576 1.00 1.00 H new ATOM 0 HA ALA A 25 7.982 11.811 14.459 1.00 1.00 H new ATOM 0 HB1 ALA A 25 8.253 13.859 15.770 1.00 1.00 H new ATOM 0 HB2 ALA A 25 9.353 12.580 16.338 1.00 1.00 H new ATOM 0 HB3 ALA A 25 9.980 13.915 15.343 1.00 1.00 H new ATOM 381 N CYS A 26 7.175 13.454 12.827 1.00 1.00 N ATOM 382 CA CYS A 26 6.680 14.266 11.729 1.00 1.00 C ATOM 383 C CYS A 26 7.278 15.668 11.862 1.00 1.00 C ATOM 384 O CYS A 26 7.278 16.279 12.928 1.00 1.00 O ATOM 385 CB CYS A 26 5.151 14.299 11.692 1.00 1.00 C ATOM 386 SG CYS A 26 4.429 14.592 10.036 1.00 1.00 S ATOM 0 H CYS A 26 6.450 12.998 13.381 1.00 1.00 H new ATOM 0 HA CYS A 26 6.990 13.827 10.781 1.00 1.00 H new ATOM 0 HB2 CYS A 26 4.772 13.352 12.076 1.00 1.00 H new ATOM 0 HB3 CYS A 26 4.802 15.079 12.368 1.00 1.00 H new ATOM 0 HG CYS A 26 3.297 15.219 10.161 1.00 1.00 H new ATOM 391 N PRO A 27 7.795 16.170 10.738 1.00 1.00 N ATOM 392 CA PRO A 27 8.409 17.477 10.634 1.00 1.00 C ATOM 393 C PRO A 27 7.338 18.553 10.734 1.00 1.00 C ATOM 394 O PRO A 27 7.680 19.735 10.718 1.00 1.00 O ATOM 395 CB PRO A 27 9.073 17.490 9.259 1.00 1.00 C ATOM 396 CG PRO A 27 8.153 16.554 8.438 1.00 1.00 C ATOM 397 CD PRO A 27 7.813 15.479 9.467 1.00 1.00 C ATOM 0 HA PRO A 27 9.130 17.672 11.428 1.00 1.00 H new ATOM 0 HB2 PRO A 27 9.113 18.494 8.836 1.00 1.00 H new ATOM 0 HB3 PRO A 27 10.098 17.120 9.299 1.00 1.00 H new ATOM 0 HG2 PRO A 27 7.264 17.069 8.074 1.00 1.00 H new ATOM 0 HG3 PRO A 27 8.661 16.141 7.567 1.00 1.00 H new ATOM 0 HD2 PRO A 27 6.848 15.020 9.254 1.00 1.00 H new ATOM 0 HD3 PRO A 27 8.554 14.680 9.463 1.00 1.00 H new ATOM 405 N VAL A 28 6.084 18.136 10.831 1.00 1.00 N ATOM 406 CA VAL A 28 4.986 19.082 10.929 1.00 1.00 C ATOM 407 C VAL A 28 4.416 19.050 12.348 1.00 1.00 C ATOM 408 O VAL A 28 4.894 19.761 13.231 1.00 1.00 O ATOM 409 CB VAL A 28 3.937 18.781 9.857 1.00 1.00 C ATOM 410 CG1 VAL A 28 2.781 19.781 9.923 1.00 1.00 C ATOM 411 CG2 VAL A 28 4.569 18.765 8.463 1.00 1.00 C ATOM 0 H VAL A 28 5.804 17.155 10.844 1.00 1.00 H new ATOM 0 HA VAL A 28 5.339 20.096 10.743 1.00 1.00 H new ATOM 0 HB VAL A 28 3.532 17.789 10.054 1.00 1.00 H new ATOM 0 HG11 VAL A 28 2.050 19.544 9.150 1.00 1.00 H new ATOM 0 HG12 VAL A 28 2.306 19.723 10.902 1.00 1.00 H new ATOM 0 HG13 VAL A 28 3.163 20.789 9.764 1.00 1.00 H new ATOM 0 HG21 VAL A 28 3.803 18.549 7.719 1.00 1.00 H new ATOM 0 HG22 VAL A 28 5.014 19.738 8.254 1.00 1.00 H new ATOM 0 HG23 VAL A 28 5.341 17.997 8.422 1.00 1.00 H new ATOM 421 N CYS A 29 3.401 18.217 12.525 1.00 1.00 N ATOM 422 CA CYS A 29 2.760 18.081 13.822 1.00 1.00 C ATOM 423 C CYS A 29 3.850 17.893 14.879 1.00 1.00 C ATOM 424 O CYS A 29 3.865 18.591 15.892 1.00 1.00 O ATOM 425 CB CYS A 29 1.746 16.936 13.836 1.00 1.00 C ATOM 426 SG CYS A 29 2.415 15.314 13.313 1.00 1.00 S ATOM 0 H CYS A 29 3.006 17.629 11.791 1.00 1.00 H new ATOM 0 HA CYS A 29 2.191 18.983 14.045 1.00 1.00 H new ATOM 0 HB2 CYS A 29 1.342 16.839 14.844 1.00 1.00 H new ATOM 0 HB3 CYS A 29 0.914 17.198 13.183 1.00 1.00 H new ATOM 0 HG CYS A 29 1.666 14.363 13.786 1.00 1.00 H new ATOM 431 N GLY A 30 4.734 16.945 14.607 1.00 1.00 N ATOM 432 CA GLY A 30 5.826 16.656 15.523 1.00 1.00 C ATOM 433 C GLY A 30 5.603 15.321 16.237 1.00 1.00 C ATOM 434 O GLY A 30 6.503 14.810 16.901 1.00 1.00 O ATOM 0 H GLY A 30 4.717 16.367 13.767 1.00 1.00 H new ATOM 0 HA2 GLY A 30 6.768 16.626 14.975 1.00 1.00 H new ATOM 0 HA3 GLY A 30 5.910 17.456 16.258 1.00 1.00 H new ATOM 438 N ALA A 31 4.397 14.795 16.078 1.00 1.00 N ATOM 439 CA ALA A 31 4.044 13.531 16.700 1.00 1.00 C ATOM 440 C ALA A 31 5.056 12.463 16.283 1.00 1.00 C ATOM 441 O ALA A 31 5.795 12.645 15.317 1.00 1.00 O ATOM 442 CB ALA A 31 2.610 13.156 16.318 1.00 1.00 C ATOM 0 H ALA A 31 3.652 15.222 15.527 1.00 1.00 H new ATOM 0 HA ALA A 31 4.081 13.614 17.786 1.00 1.00 H new ATOM 0 HB1 ALA A 31 2.345 12.207 16.785 1.00 1.00 H new ATOM 0 HB2 ALA A 31 1.927 13.933 16.662 1.00 1.00 H new ATOM 0 HB3 ALA A 31 2.535 13.061 15.235 1.00 1.00 H new ATOM 448 N SER A 32 5.058 11.370 17.032 1.00 1.00 N ATOM 449 CA SER A 32 5.967 10.272 16.752 1.00 1.00 C ATOM 450 C SER A 32 5.472 9.476 15.542 1.00 1.00 C ATOM 451 O SER A 32 4.359 9.695 15.065 1.00 1.00 O ATOM 452 CB SER A 32 6.114 9.353 17.967 1.00 1.00 C ATOM 453 OG SER A 32 4.916 8.631 18.237 1.00 1.00 O ATOM 0 H SER A 32 4.444 11.222 17.833 1.00 1.00 H new ATOM 0 HA SER A 32 6.948 10.691 16.527 1.00 1.00 H new ATOM 0 HB2 SER A 32 6.930 8.651 17.794 1.00 1.00 H new ATOM 0 HB3 SER A 32 6.384 9.947 18.840 1.00 1.00 H new ATOM 0 HG SER A 32 5.050 8.055 19.018 1.00 1.00 H new ATOM 459 N LYS A 33 6.321 8.570 15.081 1.00 1.00 N ATOM 460 CA LYS A 33 5.983 7.741 13.937 1.00 1.00 C ATOM 461 C LYS A 33 5.123 6.565 14.401 1.00 1.00 C ATOM 462 O LYS A 33 5.430 5.411 14.103 1.00 1.00 O ATOM 463 CB LYS A 33 7.249 7.320 13.187 1.00 1.00 C ATOM 464 CG LYS A 33 8.276 6.713 14.145 1.00 1.00 C ATOM 465 CD LYS A 33 9.059 5.587 13.468 1.00 1.00 C ATOM 466 CE LYS A 33 9.230 4.395 14.410 1.00 1.00 C ATOM 467 NZ LYS A 33 10.327 3.517 13.943 1.00 1.00 N ATOM 0 H LYS A 33 7.243 8.392 15.479 1.00 1.00 H new ATOM 0 HA LYS A 33 5.389 8.307 13.219 1.00 1.00 H new ATOM 0 HB2 LYS A 33 6.994 6.595 12.414 1.00 1.00 H new ATOM 0 HB3 LYS A 33 7.682 8.184 12.683 1.00 1.00 H new ATOM 0 HG2 LYS A 33 8.965 7.487 14.484 1.00 1.00 H new ATOM 0 HG3 LYS A 33 7.770 6.328 15.030 1.00 1.00 H new ATOM 0 HD2 LYS A 33 8.538 5.269 12.565 1.00 1.00 H new ATOM 0 HD3 LYS A 33 10.038 5.954 13.159 1.00 1.00 H new ATOM 0 HE2 LYS A 33 9.444 4.749 15.418 1.00 1.00 H new ATOM 0 HE3 LYS A 33 8.300 3.829 14.462 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 10.429 2.713 14.594 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 10.108 3.165 12.989 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 11.216 4.056 13.917 1.00 1.00 H new ATOM 480 N ASP A 34 4.062 6.896 15.123 1.00 1.00 N ATOM 481 CA ASP A 34 3.156 5.881 15.631 1.00 1.00 C ATOM 482 C ASP A 34 1.779 6.067 14.992 1.00 1.00 C ATOM 483 O ASP A 34 1.099 5.091 14.678 1.00 1.00 O ATOM 484 CB ASP A 34 2.993 5.998 17.148 1.00 1.00 C ATOM 485 CG ASP A 34 2.112 4.924 17.789 1.00 1.00 C ATOM 486 OD1 ASP A 34 1.904 3.843 17.216 1.00 1.00 O ATOM 487 OD2 ASP A 34 1.623 5.235 18.941 1.00 1.00 O ATOM 0 H ASP A 34 3.810 7.854 15.368 1.00 1.00 H new ATOM 0 HA ASP A 34 3.573 4.904 15.387 1.00 1.00 H new ATOM 0 HB2 ASP A 34 3.980 5.959 17.608 1.00 1.00 H new ATOM 0 HB3 ASP A 34 2.572 6.977 17.379 1.00 1.00 H new ATOM 493 N ALA A 35 1.407 7.327 14.819 1.00 1.00 N ATOM 494 CA ALA A 35 0.123 7.654 14.223 1.00 1.00 C ATOM 495 C ALA A 35 0.178 7.376 12.719 1.00 1.00 C ATOM 496 O ALA A 35 -0.858 7.253 12.068 1.00 1.00 O ATOM 497 CB ALA A 35 -0.229 9.110 14.534 1.00 1.00 C ATOM 0 H ALA A 35 1.973 8.134 15.081 1.00 1.00 H new ATOM 0 HA ALA A 35 -0.665 7.031 14.645 1.00 1.00 H new ATOM 0 HB1 ALA A 35 -1.192 9.355 14.087 1.00 1.00 H new ATOM 0 HB2 ALA A 35 -0.285 9.248 15.614 1.00 1.00 H new ATOM 0 HB3 ALA A 35 0.539 9.766 14.123 1.00 1.00 H new ATOM 503 N PHE A 36 1.399 7.287 12.211 1.00 1.00 N ATOM 504 CA PHE A 36 1.603 7.026 10.796 1.00 1.00 C ATOM 505 C PHE A 36 1.087 5.637 10.414 1.00 1.00 C ATOM 506 O PHE A 36 1.363 4.657 11.104 1.00 1.00 O ATOM 507 CB PHE A 36 3.111 7.084 10.544 1.00 1.00 C ATOM 508 CG PHE A 36 3.657 8.502 10.363 1.00 1.00 C ATOM 509 CD1 PHE A 36 3.872 9.291 11.450 1.00 1.00 C ATOM 510 CD2 PHE A 36 3.929 8.973 9.116 1.00 1.00 C ATOM 511 CE1 PHE A 36 4.378 10.607 11.282 1.00 1.00 C ATOM 512 CE2 PHE A 36 4.436 10.288 8.949 1.00 1.00 C ATOM 513 CZ PHE A 36 4.650 11.077 10.036 1.00 1.00 C ATOM 0 H PHE A 36 2.256 7.391 12.754 1.00 1.00 H new ATOM 0 HA PHE A 36 1.062 7.761 10.200 1.00 1.00 H new ATOM 0 HB2 PHE A 36 3.627 6.611 11.379 1.00 1.00 H new ATOM 0 HB3 PHE A 36 3.343 6.500 9.654 1.00 1.00 H new ATOM 0 HD1 PHE A 36 3.658 8.917 12.440 1.00 1.00 H new ATOM 0 HD2 PHE A 36 3.759 8.346 8.253 1.00 1.00 H new ATOM 0 HE1 PHE A 36 4.547 11.235 12.145 1.00 1.00 H new ATOM 0 HE2 PHE A 36 4.652 10.662 7.959 1.00 1.00 H new ATOM 0 HZ PHE A 36 5.036 12.078 9.909 1.00 1.00 H new ATOM 523 N GLU A 37 0.348 5.597 9.315 1.00 1.00 N ATOM 524 CA GLU A 37 -0.210 4.345 8.834 1.00 1.00 C ATOM 525 C GLU A 37 -0.119 4.275 7.308 1.00 1.00 C ATOM 526 O GLU A 37 -0.336 5.274 6.623 1.00 1.00 O ATOM 527 CB GLU A 37 -1.654 4.170 9.306 1.00 1.00 C ATOM 528 CG GLU A 37 -2.221 2.824 8.848 1.00 1.00 C ATOM 529 CD GLU A 37 -3.641 2.617 9.380 1.00 1.00 C ATOM 530 OE1 GLU A 37 -4.426 3.575 9.439 1.00 1.00 O ATOM 531 OE2 GLU A 37 -3.918 1.410 9.740 1.00 1.00 O ATOM 0 H GLU A 37 0.123 6.412 8.744 1.00 1.00 H new ATOM 0 HA GLU A 37 0.375 3.525 9.251 1.00 1.00 H new ATOM 0 HB2 GLU A 37 -1.695 4.235 10.393 1.00 1.00 H new ATOM 0 HB3 GLU A 37 -2.269 4.980 8.914 1.00 1.00 H new ATOM 0 HG2 GLU A 37 -2.227 2.780 7.759 1.00 1.00 H new ATOM 0 HG3 GLU A 37 -1.577 2.017 9.197 1.00 1.00 H new ATOM 539 N LYS A 38 0.204 3.087 6.819 1.00 1.00 N ATOM 540 CA LYS A 38 0.326 2.874 5.388 1.00 1.00 C ATOM 541 C LYS A 38 -1.042 3.059 4.729 1.00 1.00 C ATOM 542 O LYS A 38 -2.061 2.638 5.277 1.00 1.00 O ATOM 543 CB LYS A 38 0.968 1.515 5.100 1.00 1.00 C ATOM 544 CG LYS A 38 0.968 1.215 3.600 1.00 1.00 C ATOM 545 CD LYS A 38 1.327 -0.249 3.334 1.00 1.00 C ATOM 546 CE LYS A 38 2.765 -0.375 2.825 1.00 1.00 C ATOM 547 NZ LYS A 38 3.105 -1.795 2.581 1.00 1.00 N ATOM 0 H LYS A 38 0.385 2.261 7.390 1.00 1.00 H new ATOM 0 HA LYS A 38 0.994 3.616 4.950 1.00 1.00 H new ATOM 0 HB2 LYS A 38 1.991 1.505 5.476 1.00 1.00 H new ATOM 0 HB3 LYS A 38 0.425 0.733 5.631 1.00 1.00 H new ATOM 0 HG2 LYS A 38 -0.014 1.434 3.182 1.00 1.00 H new ATOM 0 HG3 LYS A 38 1.682 1.866 3.095 1.00 1.00 H new ATOM 0 HD2 LYS A 38 1.209 -0.829 4.250 1.00 1.00 H new ATOM 0 HD3 LYS A 38 0.639 -0.669 2.600 1.00 1.00 H new ATOM 0 HE2 LYS A 38 2.883 0.197 1.905 1.00 1.00 H new ATOM 0 HE3 LYS A 38 3.454 0.050 3.555 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 4.084 -1.863 2.236 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 3.012 -2.331 3.467 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 2.458 -2.189 1.868 1.00 1.00 H new ATOM 560 N GLN A 39 -1.024 3.689 3.564 1.00 1.00 N ATOM 561 CA GLN A 39 -2.251 3.935 2.827 1.00 1.00 C ATOM 562 C GLN A 39 -2.013 3.758 1.325 1.00 1.00 C ATOM 563 O GLN A 39 -2.497 2.799 0.726 1.00 1.00 O ATOM 564 CB GLN A 39 -2.805 5.328 3.132 1.00 1.00 C ATOM 565 CG GLN A 39 -1.837 6.417 2.668 1.00 1.00 C ATOM 566 CD GLN A 39 -2.433 7.226 1.515 1.00 1.00 C ATOM 567 OE1 GLN A 39 -2.078 7.062 0.359 1.00 1.00 O ATOM 568 NE2 GLN A 39 -3.355 8.107 1.892 1.00 1.00 N ATOM 0 H GLN A 39 -0.178 4.037 3.112 1.00 1.00 H new ATOM 0 HA GLN A 39 -2.995 3.206 3.147 1.00 1.00 H new ATOM 0 HB2 GLN A 39 -3.767 5.457 2.637 1.00 1.00 H new ATOM 0 HB3 GLN A 39 -2.982 5.426 4.203 1.00 1.00 H new ATOM 0 HG2 GLN A 39 -1.605 7.081 3.501 1.00 1.00 H new ATOM 0 HG3 GLN A 39 -0.898 5.963 2.351 1.00 1.00 H new ATOM 0 HE21 GLN A 39 -3.605 8.193 2.877 1.00 1.00 H new ATOM 0 HE22 GLN A 39 -3.812 8.696 1.196 1.00 1.00 H new TER 577 GLN A 39