USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 189 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 Single : A 1 ILE N :NH3+ 167:sc= -0.0441 (180deg=-0.285) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -2.91! X(o=-2.9!,f=-2.4) USER MOD Single : A 16 SER OG : rot 86:sc= 0.605 USER MOD Single : A 18 ASN : amide:sc= -0.0738 X(o=-0.074,f=-0.32) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -0.313 3.294 1.748 1.00 0.00 N ATOM 2 CA ILE A 1 0.141 3.896 0.500 1.00 0.00 C ATOM 3 C ILE A 1 1.264 3.078 -0.127 1.00 0.00 C ATOM 4 O ILE A 1 2.227 2.709 0.544 1.00 0.00 O ATOM 5 CB ILE A 1 0.631 5.340 0.717 1.00 0.00 C ATOM 6 CG1 ILE A 1 0.999 5.983 -0.621 1.00 0.00 C ATOM 7 CG2 ILE A 1 1.822 5.358 1.665 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.196 6.267 -1.504 1.00 0.00 C ATOM 0 H1 ILE A 1 -0.912 3.971 2.262 1.00 0.00 H new ATOM 0 H2 ILE A 1 -0.861 2.435 1.540 1.00 0.00 H new ATOM 0 H3 ILE A 1 0.510 3.046 2.333 1.00 0.00 H new ATOM 0 HA ILE A 1 -0.715 3.910 -0.174 1.00 0.00 H new ATOM 0 HB ILE A 1 -0.176 5.918 1.167 1.00 0.00 H new ATOM 0 HG12 ILE A 1 1.531 6.915 -0.433 1.00 0.00 H new ATOM 0 HG13 ILE A 1 1.686 5.326 -1.154 1.00 0.00 H new ATOM 0 HG21 ILE A 1 2.157 6.385 1.809 1.00 0.00 H new ATOM 0 HG22 ILE A 1 1.529 4.934 2.626 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.634 4.767 1.240 1.00 0.00 H new ATOM 0 HD11 ILE A 1 0.140 6.722 -2.436 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -0.716 5.335 -1.723 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.874 6.949 -0.991 1.00 0.00 H new ATOM 20 N SER A 2 1.135 2.800 -1.421 1.00 0.00 N ATOM 21 CA SER A 2 2.138 2.024 -2.140 1.00 0.00 C ATOM 22 C SER A 2 3.339 2.892 -2.503 1.00 0.00 C ATOM 23 O SER A 2 3.271 4.120 -2.445 1.00 0.00 O ATOM 24 CB SER A 2 1.532 1.416 -3.407 1.00 0.00 C ATOM 25 OG SER A 2 2.306 0.323 -3.868 1.00 0.00 O ATOM 0 H SER A 2 0.345 3.101 -1.992 1.00 0.00 H new ATOM 0 HA SER A 2 2.477 1.220 -1.486 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.514 1.085 -3.204 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.471 2.176 -4.186 1.00 0.00 H new ATOM 0 HG SER A 2 1.897 -0.049 -4.677 1.00 0.00 H new ATOM 31 N ILE A 3 4.437 2.245 -2.877 1.00 0.00 N ATOM 32 CA ILE A 3 5.653 2.957 -3.251 1.00 0.00 C ATOM 33 C ILE A 3 5.852 2.950 -4.762 1.00 0.00 C ATOM 34 O ILE A 3 5.460 2.003 -5.446 1.00 0.00 O ATOM 35 CB ILE A 3 6.895 2.342 -2.578 1.00 0.00 C ATOM 36 CG1 ILE A 3 6.652 2.162 -1.078 1.00 0.00 C ATOM 37 CG2 ILE A 3 8.116 3.216 -2.821 1.00 0.00 C ATOM 38 CD1 ILE A 3 6.054 0.819 -0.720 1.00 0.00 C ATOM 0 H ILE A 3 4.510 1.229 -2.929 1.00 0.00 H new ATOM 0 HA ILE A 3 5.535 3.985 -2.908 1.00 0.00 H new ATOM 0 HB ILE A 3 7.081 1.362 -3.017 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.597 2.283 -0.548 1.00 0.00 H new ATOM 0 HG13 ILE A 3 5.987 2.952 -0.728 1.00 0.00 H new ATOM 0 HG21 ILE A 3 8.985 2.768 -2.339 1.00 0.00 H new ATOM 0 HG22 ILE A 3 8.297 3.298 -3.893 1.00 0.00 H new ATOM 0 HG23 ILE A 3 7.942 4.208 -2.405 1.00 0.00 H new ATOM 0 HD11 ILE A 3 5.909 0.761 0.359 1.00 0.00 H new ATOM 0 HD12 ILE A 3 5.093 0.703 -1.222 1.00 0.00 H new ATOM 0 HD13 ILE A 3 6.728 0.024 -1.039 1.00 0.00 H new ATOM 50 N ASP A 4 6.465 4.009 -5.278 1.00 0.00 N ATOM 51 CA ASP A 4 6.719 4.125 -6.709 1.00 0.00 C ATOM 52 C ASP A 4 7.835 3.178 -7.141 1.00 0.00 C ATOM 53 O ASP A 4 8.681 2.772 -6.344 1.00 0.00 O ATOM 54 CB ASP A 4 7.087 5.565 -7.069 1.00 0.00 C ATOM 55 CG ASP A 4 8.578 5.824 -6.967 1.00 0.00 C ATOM 56 OD1 ASP A 4 9.184 5.409 -5.957 1.00 0.00 O ATOM 57 OD2 ASP A 4 9.137 6.440 -7.898 1.00 0.00 O ATOM 0 H ASP A 4 6.796 4.800 -4.726 1.00 0.00 H new ATOM 0 HA ASP A 4 5.807 3.849 -7.238 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.752 5.780 -8.084 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.556 6.249 -6.407 1.00 0.00 H new ATOM 62 N PRO A 5 7.838 2.816 -8.432 1.00 0.00 N ATOM 63 CA PRO A 5 8.844 1.912 -8.999 1.00 0.00 C ATOM 64 C PRO A 5 10.224 2.556 -9.075 1.00 0.00 C ATOM 65 O PRO A 5 10.382 3.765 -8.904 1.00 0.00 O ATOM 66 CB PRO A 5 8.310 1.624 -10.404 1.00 0.00 C ATOM 67 CG PRO A 5 7.465 2.805 -10.738 1.00 0.00 C ATOM 68 CD PRO A 5 6.860 3.262 -9.439 1.00 0.00 C ATOM 0 HA PRO A 5 8.980 1.019 -8.389 1.00 0.00 H new ATOM 0 HB2 PRO A 5 9.123 1.504 -11.120 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.728 0.702 -10.425 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.062 3.597 -11.190 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.690 2.540 -11.457 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.725 4.343 -9.417 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.880 2.815 -9.273 1.00 0.00 H new ATOM 76 N PRO A 6 11.249 1.731 -9.337 1.00 0.00 N ATOM 77 CA PRO A 6 12.634 2.198 -9.442 1.00 0.00 C ATOM 78 C PRO A 6 12.867 3.044 -10.690 1.00 0.00 C ATOM 79 O PRO A 6 11.972 3.206 -11.519 1.00 0.00 O ATOM 80 CB PRO A 6 13.442 0.900 -9.518 1.00 0.00 C ATOM 81 CG PRO A 6 12.491 -0.105 -10.071 1.00 0.00 C ATOM 82 CD PRO A 6 11.133 0.279 -9.552 1.00 0.00 C ATOM 0 HA PRO A 6 12.912 2.840 -8.606 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.315 1.014 -10.160 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.806 0.602 -8.535 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.508 -0.100 -11.161 1.00 0.00 H new ATOM 0 HG3 PRO A 6 12.760 -1.112 -9.753 1.00 0.00 H new ATOM 0 HD2 PRO A 6 10.347 0.040 -10.268 1.00 0.00 H new ATOM 0 HD3 PRO A 6 10.893 -0.246 -8.628 1.00 0.00 H new ATOM 90 N CYS A 7 14.076 3.582 -10.816 1.00 0.00 N ATOM 91 CA CYS A 7 14.428 4.412 -11.962 1.00 0.00 C ATOM 92 C CYS A 7 14.718 3.551 -13.189 1.00 0.00 C ATOM 93 O CYS A 7 14.637 2.324 -13.131 1.00 0.00 O ATOM 94 CB CYS A 7 15.644 5.280 -11.636 1.00 0.00 C ATOM 95 SG CYS A 7 15.230 6.896 -10.904 1.00 0.00 S ATOM 0 H CYS A 7 14.828 3.458 -10.138 1.00 0.00 H new ATOM 0 HA CYS A 7 13.579 5.058 -12.185 1.00 0.00 H new ATOM 0 HB2 CYS A 7 16.291 4.736 -10.947 1.00 0.00 H new ATOM 0 HB3 CYS A 7 16.216 5.443 -12.549 1.00 0.00 H new ATOM 100 N ARG A 8 15.056 4.203 -14.296 1.00 0.00 N ATOM 101 CA ARG A 8 15.357 3.498 -15.536 1.00 0.00 C ATOM 102 C ARG A 8 16.435 2.441 -15.313 1.00 0.00 C ATOM 103 O ARG A 8 16.991 2.327 -14.220 1.00 0.00 O ATOM 104 CB ARG A 8 15.812 4.486 -16.612 1.00 0.00 C ATOM 105 CG ARG A 8 14.664 5.130 -17.372 1.00 0.00 C ATOM 106 CD ARG A 8 15.103 5.605 -18.748 1.00 0.00 C ATOM 107 NE ARG A 8 15.595 6.980 -18.720 1.00 0.00 N ATOM 108 CZ ARG A 8 16.023 7.629 -19.797 1.00 0.00 C ATOM 109 NH1 ARG A 8 16.018 7.032 -20.981 1.00 0.00 N ATOM 110 NH2 ARG A 8 16.456 8.879 -19.692 1.00 0.00 N ATOM 0 H ARG A 8 15.128 5.218 -14.360 1.00 0.00 H new ATOM 0 HA ARG A 8 14.447 3.000 -15.871 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.411 5.268 -16.145 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.459 3.967 -17.319 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.849 4.414 -17.476 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.277 5.974 -16.801 1.00 0.00 H new ATOM 0 HD2 ARG A 8 15.886 4.947 -19.126 1.00 0.00 H new ATOM 0 HD3 ARG A 8 14.265 5.534 -19.441 1.00 0.00 H new ATOM 0 HE ARG A 8 15.611 7.468 -17.825 1.00 0.00 H new ATOM 0 HH11 ARG A 8 15.685 6.072 -21.067 1.00 0.00 H new ATOM 0 HH12 ARG A 8 16.347 7.533 -21.806 1.00 0.00 H new ATOM 0 HH21 ARG A 8 16.460 9.343 -18.783 1.00 0.00 H new ATOM 0 HH22 ARG A 8 16.784 9.376 -20.520 1.00 0.00 H new ATOM 124 N PHE A 9 16.725 1.670 -16.355 1.00 0.00 N ATOM 125 CA PHE A 9 17.735 0.621 -16.273 1.00 0.00 C ATOM 126 C PHE A 9 19.084 1.197 -15.853 1.00 0.00 C ATOM 127 O PHE A 9 19.674 2.010 -16.566 1.00 0.00 O ATOM 128 CB PHE A 9 17.870 -0.094 -17.619 1.00 0.00 C ATOM 129 CG PHE A 9 18.940 -1.147 -17.634 1.00 0.00 C ATOM 130 CD1 PHE A 9 18.860 -2.247 -16.795 1.00 0.00 C ATOM 131 CD2 PHE A 9 20.027 -1.037 -18.487 1.00 0.00 C ATOM 132 CE1 PHE A 9 19.845 -3.217 -16.806 1.00 0.00 C ATOM 133 CE2 PHE A 9 21.014 -2.005 -18.503 1.00 0.00 C ATOM 134 CZ PHE A 9 20.922 -3.097 -17.662 1.00 0.00 C ATOM 0 H PHE A 9 16.275 1.752 -17.267 1.00 0.00 H new ATOM 0 HA PHE A 9 17.415 -0.098 -15.519 1.00 0.00 H new ATOM 0 HB2 PHE A 9 16.915 -0.554 -17.874 1.00 0.00 H new ATOM 0 HB3 PHE A 9 18.086 0.643 -18.393 1.00 0.00 H new ATOM 0 HD1 PHE A 9 18.019 -2.348 -16.125 1.00 0.00 H new ATOM 0 HD2 PHE A 9 20.104 -0.185 -19.147 1.00 0.00 H new ATOM 0 HE1 PHE A 9 19.772 -4.068 -16.145 1.00 0.00 H new ATOM 0 HE2 PHE A 9 21.856 -1.908 -19.172 1.00 0.00 H new ATOM 0 HZ PHE A 9 21.691 -3.855 -17.674 1.00 0.00 H new ATOM 144 N CYS A 10 19.567 0.771 -14.691 1.00 0.00 N ATOM 145 CA CYS A 10 20.846 1.244 -14.174 1.00 0.00 C ATOM 146 C CYS A 10 20.793 2.740 -13.876 1.00 0.00 C ATOM 147 O CYS A 10 21.802 3.438 -13.970 1.00 0.00 O ATOM 148 CB CYS A 10 21.964 0.951 -15.175 1.00 0.00 C ATOM 149 SG CYS A 10 22.737 -0.686 -14.970 1.00 0.00 S ATOM 0 H CYS A 10 19.092 0.099 -14.089 1.00 0.00 H new ATOM 0 HA CYS A 10 21.052 0.714 -13.244 1.00 0.00 H new ATOM 0 HB2 CYS A 10 21.561 1.027 -16.185 1.00 0.00 H new ATOM 0 HB3 CYS A 10 22.732 1.718 -15.080 1.00 0.00 H new ATOM 154 N TYR A 11 19.609 3.224 -13.517 1.00 0.00 N ATOM 155 CA TYR A 11 19.423 4.637 -13.208 1.00 0.00 C ATOM 156 C TYR A 11 19.033 4.828 -11.746 1.00 0.00 C ATOM 157 O TYR A 11 18.794 3.860 -11.023 1.00 0.00 O ATOM 158 CB TYR A 11 18.351 5.242 -14.116 1.00 0.00 C ATOM 159 CG TYR A 11 18.892 5.759 -15.430 1.00 0.00 C ATOM 160 CD1 TYR A 11 19.795 5.010 -16.175 1.00 0.00 C ATOM 161 CD2 TYR A 11 18.502 6.997 -15.926 1.00 0.00 C ATOM 162 CE1 TYR A 11 20.292 5.478 -17.376 1.00 0.00 C ATOM 163 CE2 TYR A 11 18.993 7.472 -17.126 1.00 0.00 C ATOM 164 CZ TYR A 11 19.888 6.710 -17.847 1.00 0.00 C ATOM 165 OH TYR A 11 20.381 7.181 -19.043 1.00 0.00 O ATOM 0 H TYR A 11 18.764 2.659 -13.433 1.00 0.00 H new ATOM 0 HA TYR A 11 20.369 5.149 -13.383 1.00 0.00 H new ATOM 0 HB2 TYR A 11 17.590 4.488 -14.317 1.00 0.00 H new ATOM 0 HB3 TYR A 11 17.859 6.059 -13.589 1.00 0.00 H new ATOM 0 HD1 TYR A 11 20.114 4.045 -15.809 1.00 0.00 H new ATOM 0 HD2 TYR A 11 17.803 7.598 -15.363 1.00 0.00 H new ATOM 0 HE1 TYR A 11 20.993 4.883 -17.943 1.00 0.00 H new ATOM 0 HE2 TYR A 11 18.678 8.436 -17.498 1.00 0.00 H new ATOM 0 HH TYR A 11 19.996 8.062 -19.231 1.00 0.00 H new ATOM 175 N HIS A 12 18.971 6.084 -11.316 1.00 0.00 N ATOM 176 CA HIS A 12 18.610 6.404 -9.939 1.00 0.00 C ATOM 177 C HIS A 12 18.244 7.879 -9.803 1.00 0.00 C ATOM 178 O HIS A 12 18.733 8.722 -10.555 1.00 0.00 O ATOM 179 CB HIS A 12 19.762 6.063 -8.994 1.00 0.00 C ATOM 180 CG HIS A 12 20.966 6.934 -9.179 1.00 0.00 C ATOM 181 ND1 HIS A 12 22.204 6.441 -9.536 1.00 0.00 N ATOM 182 CD2 HIS A 12 21.118 8.273 -9.056 1.00 0.00 C ATOM 183 CE1 HIS A 12 23.065 7.440 -9.623 1.00 0.00 C ATOM 184 NE2 HIS A 12 22.430 8.562 -9.337 1.00 0.00 N ATOM 0 H HIS A 12 19.166 6.897 -11.901 1.00 0.00 H new ATOM 0 HA HIS A 12 17.740 5.805 -9.669 1.00 0.00 H new ATOM 0 HB2 HIS A 12 19.415 6.151 -7.965 1.00 0.00 H new ATOM 0 HB3 HIS A 12 20.050 5.023 -9.146 1.00 0.00 H new ATOM 0 HD2 HIS A 12 20.350 8.983 -8.787 1.00 0.00 H new ATOM 0 HE1 HIS A 12 24.110 7.353 -9.884 1.00 0.00 H new ATOM 0 HE2 HIS A 12 22.847 9.493 -9.327 1.00 0.00 H new ATOM 192 N ARG A 13 17.381 8.183 -8.839 1.00 0.00 N ATOM 193 CA ARG A 13 16.948 9.556 -8.606 1.00 0.00 C ATOM 194 C ARG A 13 18.084 10.392 -8.022 1.00 0.00 C ATOM 195 O ARG A 13 18.594 10.095 -6.942 1.00 0.00 O ATOM 196 CB ARG A 13 15.745 9.580 -7.661 1.00 0.00 C ATOM 197 CG ARG A 13 14.921 10.854 -7.757 1.00 0.00 C ATOM 198 CD ARG A 13 13.866 10.753 -8.847 1.00 0.00 C ATOM 199 NE ARG A 13 12.540 11.124 -8.361 1.00 0.00 N ATOM 200 CZ ARG A 13 11.760 10.309 -7.659 1.00 0.00 C ATOM 201 NH1 ARG A 13 12.172 9.085 -7.362 1.00 0.00 N ATOM 202 NH2 ARG A 13 10.566 10.719 -7.251 1.00 0.00 N ATOM 0 H ARG A 13 16.968 7.497 -8.207 1.00 0.00 H new ATOM 0 HA ARG A 13 16.658 9.987 -9.564 1.00 0.00 H new ATOM 0 HB2 ARG A 13 15.105 8.726 -7.880 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.096 9.461 -6.636 1.00 0.00 H new ATOM 0 HG2 ARG A 13 14.439 11.050 -6.799 1.00 0.00 H new ATOM 0 HG3 ARG A 13 15.578 11.699 -7.962 1.00 0.00 H new ATOM 0 HD2 ARG A 13 14.141 11.401 -9.679 1.00 0.00 H new ATOM 0 HD3 ARG A 13 13.839 9.734 -9.232 1.00 0.00 H new ATOM 0 HE ARG A 13 12.194 12.060 -8.572 1.00 0.00 H new ATOM 0 HH11 ARG A 13 13.090 8.766 -7.672 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.571 8.461 -6.823 1.00 0.00 H new ATOM 0 HH21 ARG A 13 10.246 11.661 -7.476 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.968 10.092 -6.712 1.00 0.00 H new ATOM 216 N ASP A 14 18.474 11.436 -8.744 1.00 0.00 N ATOM 217 CA ASP A 14 19.548 12.316 -8.299 1.00 0.00 C ATOM 218 C ASP A 14 19.014 13.394 -7.361 1.00 0.00 C ATOM 219 O ASP A 14 17.848 13.370 -6.971 1.00 0.00 O ATOM 220 CB ASP A 14 20.238 12.963 -9.501 1.00 0.00 C ATOM 221 CG ASP A 14 19.395 14.053 -10.133 1.00 0.00 C ATOM 222 OD1 ASP A 14 18.301 13.735 -10.645 1.00 0.00 O ATOM 223 OD2 ASP A 14 19.830 15.224 -10.118 1.00 0.00 O ATOM 0 H ASP A 14 18.062 11.694 -9.641 1.00 0.00 H new ATOM 0 HA ASP A 14 20.275 11.714 -7.754 1.00 0.00 H new ATOM 0 HB2 ASP A 14 21.193 13.383 -9.186 1.00 0.00 H new ATOM 0 HB3 ASP A 14 20.457 12.198 -10.246 1.00 0.00 H new ATOM 228 N GLY A 15 19.878 14.339 -7.001 1.00 0.00 N ATOM 229 CA GLY A 15 19.475 15.412 -6.111 1.00 0.00 C ATOM 230 C GLY A 15 18.438 16.325 -6.736 1.00 0.00 C ATOM 231 O GLY A 15 17.644 16.948 -6.031 1.00 0.00 O ATOM 0 H GLY A 15 20.849 14.380 -7.310 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.073 14.986 -5.192 1.00 0.00 H new ATOM 0 HA3 GLY A 15 20.351 15.998 -5.834 1.00 0.00 H new ATOM 235 N SER A 16 18.446 16.407 -8.062 1.00 0.00 N ATOM 236 CA SER A 16 17.504 17.255 -8.782 1.00 0.00 C ATOM 237 C SER A 16 16.113 16.628 -8.799 1.00 0.00 C ATOM 238 O SER A 16 15.108 17.324 -8.939 1.00 0.00 O ATOM 239 CB SER A 16 17.987 17.491 -10.214 1.00 0.00 C ATOM 240 OG SER A 16 19.325 17.958 -10.230 1.00 0.00 O ATOM 0 H SER A 16 19.095 15.896 -8.660 1.00 0.00 H new ATOM 0 HA SER A 16 17.446 18.212 -8.264 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.915 16.564 -10.783 1.00 0.00 H new ATOM 0 HB3 SER A 16 17.339 18.217 -10.705 1.00 0.00 H new ATOM 0 HG SER A 16 19.938 17.194 -10.212 1.00 0.00 H new ATOM 246 N GLY A 17 16.064 15.307 -8.656 1.00 0.00 N ATOM 247 CA GLY A 17 14.793 14.607 -8.659 1.00 0.00 C ATOM 248 C GLY A 17 14.517 13.910 -9.976 1.00 0.00 C ATOM 249 O GLY A 17 13.366 13.784 -10.391 1.00 0.00 O ATOM 0 H GLY A 17 16.882 14.709 -8.538 1.00 0.00 H new ATOM 0 HA2 GLY A 17 14.785 13.872 -7.854 1.00 0.00 H new ATOM 0 HA3 GLY A 17 13.991 15.316 -8.452 1.00 0.00 H new ATOM 253 N ASN A 18 15.577 13.457 -10.638 1.00 0.00 N ATOM 254 CA ASN A 18 15.444 12.771 -11.918 1.00 0.00 C ATOM 255 C ASN A 18 16.317 11.520 -11.958 1.00 0.00 C ATOM 256 O ASN A 18 17.305 11.415 -11.230 1.00 0.00 O ATOM 257 CB ASN A 18 15.825 13.709 -13.065 1.00 0.00 C ATOM 258 CG ASN A 18 14.636 14.488 -13.593 1.00 0.00 C ATOM 259 OD1 ASN A 18 13.568 13.925 -13.833 1.00 0.00 O ATOM 260 ND2 ASN A 18 14.817 15.791 -13.777 1.00 0.00 N ATOM 0 H ASN A 18 16.538 13.553 -10.309 1.00 0.00 H new ATOM 0 HA ASN A 18 14.403 12.470 -12.034 1.00 0.00 H new ATOM 0 HB2 ASN A 18 16.590 14.406 -12.722 1.00 0.00 H new ATOM 0 HB3 ASN A 18 16.264 13.128 -13.876 1.00 0.00 H new ATOM 0 HD21 ASN A 18 14.053 16.367 -14.131 1.00 0.00 H new ATOM 0 HD22 ASN A 18 15.720 16.215 -13.565 1.00 0.00 H new ATOM 267 N CYS A 19 15.946 10.574 -12.814 1.00 0.00 N ATOM 268 CA CYS A 19 16.694 9.330 -12.950 1.00 0.00 C ATOM 269 C CYS A 19 17.906 9.521 -13.858 1.00 0.00 C ATOM 270 O CYS A 19 17.801 10.104 -14.937 1.00 0.00 O ATOM 271 CB CYS A 19 15.793 8.228 -13.510 1.00 0.00 C ATOM 272 SG CYS A 19 14.290 7.924 -12.525 1.00 0.00 S ATOM 0 H CYS A 19 15.132 10.645 -13.424 1.00 0.00 H new ATOM 0 HA CYS A 19 17.045 9.036 -11.961 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.501 8.493 -14.526 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.366 7.303 -13.574 1.00 0.00 H new ATOM 277 N VAL A 20 19.056 9.025 -13.412 1.00 0.00 N ATOM 278 CA VAL A 20 20.288 9.139 -14.184 1.00 0.00 C ATOM 279 C VAL A 20 21.140 7.882 -14.047 1.00 0.00 C ATOM 280 O VAL A 20 21.170 7.252 -12.990 1.00 0.00 O ATOM 281 CB VAL A 20 21.116 10.359 -13.741 1.00 0.00 C ATOM 282 CG1 VAL A 20 20.389 11.651 -14.082 1.00 0.00 C ATOM 283 CG2 VAL A 20 21.419 10.285 -12.252 1.00 0.00 C ATOM 0 H VAL A 20 19.160 8.541 -12.520 1.00 0.00 H new ATOM 0 HA VAL A 20 19.998 9.266 -15.227 1.00 0.00 H new ATOM 0 HB VAL A 20 22.062 10.349 -14.282 1.00 0.00 H new ATOM 0 HG11 VAL A 20 20.990 12.502 -13.761 1.00 0.00 H new ATOM 0 HG12 VAL A 20 20.229 11.705 -15.159 1.00 0.00 H new ATOM 0 HG13 VAL A 20 19.427 11.673 -13.571 1.00 0.00 H new ATOM 0 HG21 VAL A 20 22.005 11.155 -11.956 1.00 0.00 H new ATOM 0 HG22 VAL A 20 20.485 10.269 -11.691 1.00 0.00 H new ATOM 0 HG23 VAL A 20 21.985 9.378 -12.040 1.00 0.00 H new ATOM 293 N TYR A 21 21.833 7.524 -15.122 1.00 0.00 N ATOM 294 CA TYR A 21 22.685 6.341 -15.123 1.00 0.00 C ATOM 295 C TYR A 21 23.664 6.374 -13.954 1.00 0.00 C ATOM 296 O TYR A 21 24.436 7.321 -13.802 1.00 0.00 O ATOM 297 CB TYR A 21 23.453 6.241 -16.443 1.00 0.00 C ATOM 298 CG TYR A 21 24.457 5.111 -16.475 1.00 0.00 C ATOM 299 CD1 TYR A 21 24.042 3.790 -16.596 1.00 0.00 C ATOM 300 CD2 TYR A 21 25.820 5.364 -16.382 1.00 0.00 C ATOM 301 CE1 TYR A 21 24.956 2.754 -16.625 1.00 0.00 C ATOM 302 CE2 TYR A 21 26.741 4.335 -16.412 1.00 0.00 C ATOM 303 CZ TYR A 21 26.304 3.032 -16.533 1.00 0.00 C ATOM 304 OH TYR A 21 27.219 2.004 -16.561 1.00 0.00 O ATOM 0 H TYR A 21 21.821 8.036 -16.004 1.00 0.00 H new ATOM 0 HA TYR A 21 22.046 5.464 -15.014 1.00 0.00 H new ATOM 0 HB2 TYR A 21 22.742 6.107 -17.258 1.00 0.00 H new ATOM 0 HB3 TYR A 21 23.972 7.182 -16.624 1.00 0.00 H new ATOM 0 HD1 TYR A 21 22.987 3.569 -16.669 1.00 0.00 H new ATOM 0 HD2 TYR A 21 26.165 6.383 -16.285 1.00 0.00 H new ATOM 0 HE1 TYR A 21 24.617 1.733 -16.719 1.00 0.00 H new ATOM 0 HE2 TYR A 21 27.797 4.549 -16.341 1.00 0.00 H new ATOM 0 HH TYR A 21 28.125 2.370 -16.487 1.00 0.00 H new ATOM 314 N ASP A 22 23.626 5.332 -13.130 1.00 0.00 N ATOM 315 CA ASP A 22 24.511 5.240 -11.974 1.00 0.00 C ATOM 316 C ASP A 22 25.960 5.055 -12.412 1.00 0.00 C ATOM 317 O ASP A 22 26.458 3.932 -12.487 1.00 0.00 O ATOM 318 CB ASP A 22 24.086 4.080 -11.072 1.00 0.00 C ATOM 319 CG ASP A 22 24.512 4.281 -9.631 1.00 0.00 C ATOM 320 OD1 ASP A 22 25.169 5.304 -9.343 1.00 0.00 O ATOM 321 OD2 ASP A 22 24.189 3.416 -8.791 1.00 0.00 O ATOM 0 H ASP A 22 22.993 4.540 -13.241 1.00 0.00 H new ATOM 0 HA ASP A 22 24.436 6.172 -11.415 1.00 0.00 H new ATOM 0 HB2 ASP A 22 23.003 3.968 -11.115 1.00 0.00 H new ATOM 0 HB3 ASP A 22 24.518 3.153 -11.450 1.00 0.00 H new ATOM 326 N ALA A 23 26.631 6.165 -12.702 1.00 0.00 N ATOM 327 CA ALA A 23 28.023 6.125 -13.132 1.00 0.00 C ATOM 328 C ALA A 23 28.930 5.626 -12.012 1.00 0.00 C ATOM 329 O ALA A 23 30.072 5.234 -12.253 1.00 0.00 O ATOM 330 CB ALA A 23 28.470 7.502 -13.602 1.00 0.00 C ATOM 0 H ALA A 23 26.233 7.103 -12.647 1.00 0.00 H new ATOM 0 HA ALA A 23 28.100 5.426 -13.965 1.00 0.00 H new ATOM 0 HB1 ALA A 23 29.512 7.457 -13.920 1.00 0.00 H new ATOM 0 HB2 ALA A 23 27.848 7.820 -14.439 1.00 0.00 H new ATOM 0 HB3 ALA A 23 28.371 8.216 -12.784 1.00 0.00 H new ATOM 336 N TYR A 24 28.415 5.645 -10.788 1.00 0.00 N ATOM 337 CA TYR A 24 29.179 5.197 -9.630 1.00 0.00 C ATOM 338 C TYR A 24 29.050 3.688 -9.442 1.00 0.00 C ATOM 339 O TYR A 24 29.589 3.121 -8.493 1.00 0.00 O ATOM 340 CB TYR A 24 28.706 5.922 -8.369 1.00 0.00 C ATOM 341 CG TYR A 24 29.457 7.205 -8.091 1.00 0.00 C ATOM 342 CD1 TYR A 24 29.271 8.328 -8.887 1.00 0.00 C ATOM 343 CD2 TYR A 24 30.350 7.294 -7.031 1.00 0.00 C ATOM 344 CE1 TYR A 24 29.955 9.502 -8.637 1.00 0.00 C ATOM 345 CE2 TYR A 24 31.037 8.464 -6.772 1.00 0.00 C ATOM 346 CZ TYR A 24 30.837 9.565 -7.578 1.00 0.00 C ATOM 347 OH TYR A 24 31.519 10.733 -7.325 1.00 0.00 O ATOM 0 H TYR A 24 27.471 5.966 -10.572 1.00 0.00 H new ATOM 0 HA TYR A 24 30.228 5.434 -9.805 1.00 0.00 H new ATOM 0 HB2 TYR A 24 27.644 6.146 -8.466 1.00 0.00 H new ATOM 0 HB3 TYR A 24 28.814 5.255 -7.514 1.00 0.00 H new ATOM 0 HD1 TYR A 24 28.580 8.283 -9.716 1.00 0.00 H new ATOM 0 HD2 TYR A 24 30.510 6.434 -6.398 1.00 0.00 H new ATOM 0 HE1 TYR A 24 29.800 10.365 -9.267 1.00 0.00 H new ATOM 0 HE2 TYR A 24 31.727 8.516 -5.943 1.00 0.00 H new ATOM 0 HH TYR A 24 32.099 10.611 -6.544 1.00 0.00 H new ATOM 357 N GLY A 25 28.330 3.044 -10.356 1.00 0.00 N ATOM 358 CA GLY A 25 28.142 1.607 -10.275 1.00 0.00 C ATOM 359 C GLY A 25 26.680 1.218 -10.193 1.00 0.00 C ATOM 360 O GLY A 25 26.076 1.266 -9.121 1.00 0.00 O ATOM 0 H GLY A 25 27.874 3.492 -11.151 1.00 0.00 H new ATOM 0 HA2 GLY A 25 28.592 1.135 -11.148 1.00 0.00 H new ATOM 0 HA3 GLY A 25 28.667 1.224 -9.400 1.00 0.00 H new ATOM 364 N CYS A 26 26.108 0.832 -11.328 1.00 0.00 N ATOM 365 CA CYS A 26 24.706 0.434 -11.382 1.00 0.00 C ATOM 366 C CYS A 26 24.561 -1.074 -11.198 1.00 0.00 C ATOM 367 O CYS A 26 23.586 -1.674 -11.648 1.00 0.00 O ATOM 368 CB CYS A 26 24.085 0.858 -12.715 1.00 0.00 C ATOM 369 SG CYS A 26 24.601 -0.162 -14.133 1.00 0.00 S ATOM 0 H CYS A 26 26.594 0.786 -12.224 1.00 0.00 H new ATOM 0 HA CYS A 26 24.181 0.934 -10.568 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.999 0.817 -12.627 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.350 1.897 -12.913 1.00 0.00 H new ATOM 374 N GLY A 27 25.538 -1.680 -10.530 1.00 0.00 N ATOM 375 CA GLY A 27 25.501 -3.111 -10.297 1.00 0.00 C ATOM 376 C GLY A 27 26.639 -3.841 -10.984 1.00 0.00 C ATOM 377 O GLY A 27 26.728 -5.066 -10.919 1.00 0.00 O ATOM 0 H GLY A 27 26.355 -1.205 -10.146 1.00 0.00 H new ATOM 0 HA2 GLY A 27 25.546 -3.303 -9.225 1.00 0.00 H new ATOM 0 HA3 GLY A 27 24.551 -3.509 -10.653 1.00 0.00 H new ATOM 381 N ALA A 28 27.510 -3.086 -11.646 1.00 0.00 N ATOM 382 CA ALA A 28 28.647 -3.668 -12.347 1.00 0.00 C ATOM 383 C ALA A 28 29.842 -3.831 -11.414 1.00 0.00 C ATOM 384 O ALA A 28 30.968 -4.046 -11.862 1.00 0.00 O ATOM 385 CB ALA A 28 29.024 -2.809 -13.545 1.00 0.00 C ATOM 0 H ALA A 28 27.449 -2.070 -11.711 1.00 0.00 H new ATOM 0 HA ALA A 28 28.357 -4.658 -12.700 1.00 0.00 H new ATOM 0 HB1 ALA A 28 29.875 -3.256 -14.060 1.00 0.00 H new ATOM 0 HB2 ALA A 28 28.178 -2.747 -14.229 1.00 0.00 H new ATOM 0 HB3 ALA A 28 29.290 -1.808 -13.206 1.00 0.00 H new ATOM 391 N VAL A 29 29.590 -3.728 -10.113 1.00 0.00 N ATOM 392 CA VAL A 29 30.645 -3.865 -9.116 1.00 0.00 C ATOM 393 C VAL A 29 30.476 -5.147 -8.310 1.00 0.00 C ATOM 394 O VAL A 29 31.407 -5.603 -7.647 1.00 0.00 O ATOM 395 CB VAL A 29 30.665 -2.664 -8.152 1.00 0.00 C ATOM 396 CG1 VAL A 29 31.871 -2.742 -7.227 1.00 0.00 C ATOM 397 CG2 VAL A 29 30.663 -1.357 -8.929 1.00 0.00 C ATOM 0 H VAL A 29 28.664 -3.550 -9.725 1.00 0.00 H new ATOM 0 HA VAL A 29 31.590 -3.902 -9.658 1.00 0.00 H new ATOM 0 HB VAL A 29 29.764 -2.697 -7.539 1.00 0.00 H new ATOM 0 HG11 VAL A 29 31.869 -1.885 -6.553 1.00 0.00 H new ATOM 0 HG12 VAL A 29 31.824 -3.662 -6.645 1.00 0.00 H new ATOM 0 HG13 VAL A 29 32.786 -2.734 -7.820 1.00 0.00 H new ATOM 0 HG21 VAL A 29 30.677 -0.519 -8.232 1.00 0.00 H new ATOM 0 HG22 VAL A 29 31.545 -1.312 -9.568 1.00 0.00 H new ATOM 0 HG23 VAL A 29 29.765 -1.301 -9.545 1.00 0.00 H new TER 407 VAL A 29