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+ 143:sc= -0.224 (180deg=-0.316) USER MOD Single : A 2 SER OG : rot -18:sc= 0.57 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -2.99! X(o=-3!,f=-2.5) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) 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 -2.436 2.383 -0.827 1.00 0.00 N ATOM 2 CA ILE A 1 -1.204 3.149 -0.973 1.00 0.00 C ATOM 3 C ILE A 1 -0.020 2.233 -1.262 1.00 0.00 C ATOM 4 O ILE A 1 0.021 1.091 -0.806 1.00 0.00 O ATOM 5 CB ILE A 1 -0.903 3.976 0.291 1.00 0.00 C ATOM 6 CG1 ILE A 1 -0.948 3.084 1.533 1.00 0.00 C ATOM 7 CG2 ILE A 1 -1.891 5.125 0.420 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.347 3.729 2.762 1.00 0.00 C ATOM 0 H1 ILE A 1 -3.025 2.811 -0.084 1.00 0.00 H new ATOM 0 H2 ILE A 1 -2.956 2.388 -1.727 1.00 0.00 H new ATOM 0 H3 ILE A 1 -2.207 1.403 -0.565 1.00 0.00 H new ATOM 0 HA ILE A 1 -1.350 3.827 -1.814 1.00 0.00 H new ATOM 0 HB ILE A 1 0.100 4.394 0.204 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -1.984 2.818 1.742 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -0.417 2.156 1.323 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -1.665 5.700 1.318 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -1.813 5.772 -0.454 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -2.904 4.728 0.489 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -0.413 3.040 3.604 1.00 0.00 H new ATOM 0 HD12 ILE A 1 0.699 3.970 2.572 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.893 4.643 2.997 1.00 0.00 H new ATOM 20 N SER A 2 0.944 2.743 -2.023 1.00 0.00 N ATOM 21 CA SER A 2 2.129 1.971 -2.375 1.00 0.00 C ATOM 22 C SER A 2 3.274 2.891 -2.789 1.00 0.00 C ATOM 23 O SER A 2 3.065 4.072 -3.071 1.00 0.00 O ATOM 24 CB SER A 2 1.810 0.995 -3.509 1.00 0.00 C ATOM 25 OG SER A 2 0.736 0.140 -3.158 1.00 0.00 O ATOM 0 H SER A 2 0.927 3.688 -2.407 1.00 0.00 H new ATOM 0 HA SER A 2 2.439 1.407 -1.495 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.556 1.551 -4.411 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.693 0.399 -3.740 1.00 0.00 H new ATOM 0 HG SER A 2 0.612 0.152 -2.186 1.00 0.00 H new ATOM 31 N ILE A 3 4.483 2.342 -2.822 1.00 0.00 N ATOM 32 CA ILE A 3 5.661 3.112 -3.201 1.00 0.00 C ATOM 33 C ILE A 3 5.902 3.043 -4.706 1.00 0.00 C ATOM 34 O ILE A 3 5.600 2.037 -5.347 1.00 0.00 O ATOM 35 CB ILE A 3 6.920 2.614 -2.468 1.00 0.00 C ATOM 36 CG1 ILE A 3 6.644 2.478 -0.969 1.00 0.00 C ATOM 37 CG2 ILE A 3 8.086 3.560 -2.713 1.00 0.00 C ATOM 38 CD1 ILE A 3 6.312 3.791 -0.295 1.00 0.00 C ATOM 0 H ILE A 3 4.673 1.367 -2.591 1.00 0.00 H new ATOM 0 HA ILE A 3 5.468 4.145 -2.913 1.00 0.00 H new ATOM 0 HB ILE A 3 7.186 1.632 -2.860 1.00 0.00 H new ATOM 0 HG12 ILE A 3 5.817 1.784 -0.821 1.00 0.00 H new ATOM 0 HG13 ILE A 3 7.517 2.041 -0.485 1.00 0.00 H new ATOM 0 HG21 ILE A 3 8.968 3.194 -2.188 1.00 0.00 H new ATOM 0 HG22 ILE A 3 8.295 3.611 -3.782 1.00 0.00 H new ATOM 0 HG23 ILE A 3 7.832 4.554 -2.345 1.00 0.00 H new ATOM 0 HD11 ILE A 3 6.128 3.619 0.766 1.00 0.00 H new ATOM 0 HD12 ILE A 3 7.148 4.481 -0.411 1.00 0.00 H new ATOM 0 HD13 ILE A 3 5.421 4.220 -0.753 1.00 0.00 H new ATOM 50 N ASP A 4 6.449 4.119 -5.261 1.00 0.00 N ATOM 51 CA ASP A 4 6.734 4.180 -6.690 1.00 0.00 C ATOM 52 C ASP A 4 7.895 3.260 -7.053 1.00 0.00 C ATOM 53 O ASP A 4 8.738 2.926 -6.220 1.00 0.00 O ATOM 54 CB ASP A 4 7.055 5.616 -7.107 1.00 0.00 C ATOM 55 CG ASP A 4 8.528 5.944 -6.966 1.00 0.00 C ATOM 56 OD1 ASP A 4 9.038 5.906 -5.826 1.00 0.00 O ATOM 57 OD2 ASP A 4 9.172 6.237 -7.995 1.00 0.00 O ATOM 0 H ASP A 4 6.704 4.960 -4.744 1.00 0.00 H new ATOM 0 HA ASP A 4 5.847 3.844 -7.227 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.749 5.768 -8.142 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.472 6.307 -6.498 1.00 0.00 H new ATOM 62 N PRO A 5 7.942 2.838 -8.325 1.00 0.00 N ATOM 63 CA PRO A 5 8.995 1.950 -8.827 1.00 0.00 C ATOM 64 C PRO A 5 10.351 2.645 -8.904 1.00 0.00 C ATOM 65 O PRO A 5 10.457 3.866 -8.788 1.00 0.00 O ATOM 66 CB PRO A 5 8.506 1.576 -10.228 1.00 0.00 C ATOM 67 CG PRO A 5 7.623 2.704 -10.635 1.00 0.00 C ATOM 68 CD PRO A 5 6.971 3.196 -9.373 1.00 0.00 C ATOM 0 HA PRO A 5 9.151 1.093 -8.172 1.00 0.00 H new ATOM 0 HB2 PRO A 5 9.340 1.457 -10.920 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.962 0.631 -10.218 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.198 3.497 -11.112 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.876 2.374 -11.357 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.793 4.271 -9.405 1.00 0.00 H new ATOM 0 HD3 PRO A 5 6.006 2.718 -9.207 1.00 0.00 H new ATOM 76 N PRO A 6 11.413 1.851 -9.105 1.00 0.00 N ATOM 77 CA PRO A 6 12.781 2.368 -9.203 1.00 0.00 C ATOM 78 C PRO A 6 13.009 3.163 -10.485 1.00 0.00 C ATOM 79 O PRO A 6 12.127 3.250 -11.339 1.00 0.00 O ATOM 80 CB PRO A 6 13.640 1.101 -9.199 1.00 0.00 C ATOM 81 CG PRO A 6 12.743 0.034 -9.723 1.00 0.00 C ATOM 82 CD PRO A 6 11.360 0.386 -9.252 1.00 0.00 C ATOM 0 HA PRO A 6 13.015 3.060 -8.394 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.523 1.219 -9.827 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.992 0.865 -8.195 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.785 -0.011 -10.811 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.044 -0.946 -9.352 1.00 0.00 H new ATOM 0 HD2 PRO A 6 10.600 0.081 -9.972 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.120 -0.104 -8.309 1.00 0.00 H new ATOM 90 N CYS A 7 14.199 3.741 -10.612 1.00 0.00 N ATOM 91 CA CYS A 7 14.544 4.529 -11.789 1.00 0.00 C ATOM 92 C CYS A 7 14.827 3.624 -12.986 1.00 0.00 C ATOM 93 O CYS A 7 14.750 2.400 -12.883 1.00 0.00 O ATOM 94 CB CYS A 7 15.763 5.408 -11.501 1.00 0.00 C ATOM 95 SG CYS A 7 15.353 7.046 -10.819 1.00 0.00 S ATOM 0 H CYS A 7 14.940 3.678 -9.914 1.00 0.00 H new ATOM 0 HA CYS A 7 13.694 5.167 -12.031 1.00 0.00 H new ATOM 0 HB2 CYS A 7 16.416 4.887 -10.800 1.00 0.00 H new ATOM 0 HB3 CYS A 7 16.328 5.541 -12.424 1.00 0.00 H new ATOM 100 N ARG A 8 15.154 4.237 -14.119 1.00 0.00 N ATOM 101 CA ARG A 8 15.447 3.488 -15.335 1.00 0.00 C ATOM 102 C ARG A 8 16.520 2.433 -15.078 1.00 0.00 C ATOM 103 O ARG A 8 17.096 2.370 -13.992 1.00 0.00 O ATOM 104 CB ARG A 8 15.905 4.435 -16.445 1.00 0.00 C ATOM 105 CG ARG A 8 14.758 5.093 -17.195 1.00 0.00 C ATOM 106 CD ARG A 8 15.206 5.616 -18.551 1.00 0.00 C ATOM 107 NE ARG A 8 15.746 6.970 -18.464 1.00 0.00 N ATOM 108 CZ ARG A 8 16.070 7.702 -19.524 1.00 0.00 C ATOM 109 NH1 ARG A 8 15.910 7.212 -20.746 1.00 0.00 N ATOM 110 NH2 ARG A 8 16.556 8.926 -19.364 1.00 0.00 N ATOM 0 H ARG A 8 15.223 5.250 -14.220 1.00 0.00 H new ATOM 0 HA ARG A 8 14.533 2.984 -15.650 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.537 5.210 -16.012 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.521 3.880 -17.153 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.950 4.374 -17.330 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.357 5.915 -16.601 1.00 0.00 H new ATOM 0 HD2 ARG A 8 15.963 4.950 -18.964 1.00 0.00 H new ATOM 0 HD3 ARG A 8 14.362 5.606 -19.240 1.00 0.00 H new ATOM 0 HE ARG A 8 15.882 7.376 -17.538 1.00 0.00 H new ATOM 0 HH11 ARG A 8 15.537 6.271 -20.873 1.00 0.00 H new ATOM 0 HH12 ARG A 8 16.160 7.776 -21.558 1.00 0.00 H new ATOM 0 HH21 ARG A 8 16.681 9.306 -18.426 1.00 0.00 H new ATOM 0 HH22 ARG A 8 16.804 9.487 -20.179 1.00 0.00 H new ATOM 124 N PHE A 9 16.782 1.606 -16.085 1.00 0.00 N ATOM 125 CA PHE A 9 17.783 0.552 -15.968 1.00 0.00 C ATOM 126 C PHE A 9 19.142 1.133 -15.586 1.00 0.00 C ATOM 127 O PHE A 9 19.738 1.898 -16.346 1.00 0.00 O ATOM 128 CB PHE A 9 17.897 -0.221 -17.283 1.00 0.00 C ATOM 129 CG PHE A 9 18.962 -1.280 -17.266 1.00 0.00 C ATOM 130 CD1 PHE A 9 18.970 -2.257 -16.284 1.00 0.00 C ATOM 131 CD2 PHE A 9 19.955 -1.299 -18.232 1.00 0.00 C ATOM 132 CE1 PHE A 9 19.949 -3.232 -16.265 1.00 0.00 C ATOM 133 CE2 PHE A 9 20.937 -2.272 -18.219 1.00 0.00 C ATOM 134 CZ PHE A 9 20.933 -3.240 -17.234 1.00 0.00 C ATOM 0 H PHE A 9 16.315 1.645 -16.991 1.00 0.00 H new ATOM 0 HA PHE A 9 17.465 -0.131 -15.180 1.00 0.00 H new ATOM 0 HB2 PHE A 9 16.937 -0.686 -17.506 1.00 0.00 H new ATOM 0 HB3 PHE A 9 18.106 0.481 -18.091 1.00 0.00 H new ATOM 0 HD1 PHE A 9 18.202 -2.257 -15.524 1.00 0.00 H new ATOM 0 HD2 PHE A 9 19.962 -0.544 -19.005 1.00 0.00 H new ATOM 0 HE1 PHE A 9 19.945 -3.987 -15.493 1.00 0.00 H new ATOM 0 HE2 PHE A 9 21.706 -2.275 -18.978 1.00 0.00 H new ATOM 0 HZ PHE A 9 21.698 -4.002 -17.222 1.00 0.00 H new ATOM 144 N CYS A 10 19.625 0.766 -14.405 1.00 0.00 N ATOM 145 CA CYS A 10 20.912 1.250 -13.920 1.00 0.00 C ATOM 146 C CYS A 10 20.877 2.759 -13.700 1.00 0.00 C ATOM 147 O CYS A 10 21.893 3.441 -13.839 1.00 0.00 O ATOM 148 CB CYS A 10 22.021 0.893 -14.912 1.00 0.00 C ATOM 149 SG CYS A 10 22.749 -0.756 -14.652 1.00 0.00 S ATOM 0 H CYS A 10 19.144 0.134 -13.765 1.00 0.00 H new ATOM 0 HA CYS A 10 21.118 0.766 -12.965 1.00 0.00 H new ATOM 0 HB2 CYS A 10 21.619 0.946 -15.924 1.00 0.00 H new ATOM 0 HB3 CYS A 10 22.810 1.642 -14.843 1.00 0.00 H new ATOM 154 N TYR A 11 19.702 3.274 -13.356 1.00 0.00 N ATOM 155 CA TYR A 11 19.534 4.703 -13.118 1.00 0.00 C ATOM 156 C TYR A 11 19.146 4.972 -11.668 1.00 0.00 C ATOM 157 O TYR A 11 18.875 4.046 -10.903 1.00 0.00 O ATOM 158 CB TYR A 11 18.471 5.276 -14.058 1.00 0.00 C ATOM 159 CG TYR A 11 19.019 5.714 -15.397 1.00 0.00 C ATOM 160 CD1 TYR A 11 19.900 4.906 -16.107 1.00 0.00 C ATOM 161 CD2 TYR A 11 18.658 6.935 -15.953 1.00 0.00 C ATOM 162 CE1 TYR A 11 20.404 5.302 -17.331 1.00 0.00 C ATOM 163 CE2 TYR A 11 19.155 7.338 -17.177 1.00 0.00 C ATOM 164 CZ TYR A 11 20.028 6.519 -17.861 1.00 0.00 C ATOM 165 OH TYR A 11 20.527 6.918 -19.080 1.00 0.00 O ATOM 0 H TYR A 11 18.852 2.724 -13.236 1.00 0.00 H new ATOM 0 HA TYR A 11 20.487 5.193 -13.316 1.00 0.00 H new ATOM 0 HB2 TYR A 11 17.698 4.525 -14.220 1.00 0.00 H new ATOM 0 HB3 TYR A 11 17.992 6.128 -13.575 1.00 0.00 H new ATOM 0 HD1 TYR A 11 20.195 3.953 -15.695 1.00 0.00 H new ATOM 0 HD2 TYR A 11 17.977 7.580 -15.419 1.00 0.00 H new ATOM 0 HE1 TYR A 11 21.088 4.663 -17.869 1.00 0.00 H new ATOM 0 HE2 TYR A 11 18.861 8.289 -17.596 1.00 0.00 H new ATOM 0 HH TYR A 11 20.163 7.798 -19.310 1.00 0.00 H new ATOM 175 N HIS A 12 19.120 6.248 -11.296 1.00 0.00 N ATOM 176 CA HIS A 12 18.763 6.642 -9.938 1.00 0.00 C ATOM 177 C HIS A 12 18.463 8.136 -9.866 1.00 0.00 C ATOM 178 O HIS A 12 18.991 8.923 -10.652 1.00 0.00 O ATOM 179 CB HIS A 12 19.892 6.289 -8.969 1.00 0.00 C ATOM 180 CG HIS A 12 21.131 7.106 -9.170 1.00 0.00 C ATOM 181 ND1 HIS A 12 22.352 6.553 -9.493 1.00 0.00 N ATOM 182 CD2 HIS A 12 21.333 8.442 -9.094 1.00 0.00 C ATOM 183 CE1 HIS A 12 23.252 7.514 -9.606 1.00 0.00 C ATOM 184 NE2 HIS A 12 22.659 8.670 -9.368 1.00 0.00 N ATOM 0 H HIS A 12 19.342 7.027 -11.916 1.00 0.00 H new ATOM 0 HA HIS A 12 17.864 6.095 -9.652 1.00 0.00 H new ATOM 0 HB2 HIS A 12 19.539 6.426 -7.947 1.00 0.00 H new ATOM 0 HB3 HIS A 12 20.140 5.234 -9.082 1.00 0.00 H new ATOM 0 HD2 HIS A 12 20.589 9.190 -8.861 1.00 0.00 H new ATOM 0 HE1 HIS A 12 24.295 7.377 -9.851 1.00 0.00 H new ATOM 0 HE2 HIS A 12 23.112 9.584 -9.385 1.00 0.00 H new ATOM 192 N ARG A 13 17.613 8.519 -8.919 1.00 0.00 N ATOM 193 CA ARG A 13 17.242 9.919 -8.746 1.00 0.00 C ATOM 194 C ARG A 13 18.406 10.723 -8.174 1.00 0.00 C ATOM 195 O ARG A 13 18.911 10.419 -7.093 1.00 0.00 O ATOM 196 CB ARG A 13 16.026 10.036 -7.826 1.00 0.00 C ATOM 197 CG ARG A 13 14.699 10.025 -8.567 1.00 0.00 C ATOM 198 CD ARG A 13 13.530 10.241 -7.618 1.00 0.00 C ATOM 199 NE ARG A 13 12.261 9.825 -8.210 1.00 0.00 N ATOM 200 CZ ARG A 13 11.584 10.557 -9.088 1.00 0.00 C ATOM 201 NH1 ARG A 13 12.052 11.735 -9.475 1.00 0.00 N ATOM 202 NH2 ARG A 13 10.436 10.109 -9.581 1.00 0.00 N ATOM 0 H ARG A 13 17.168 7.880 -8.260 1.00 0.00 H new ATOM 0 HA ARG A 13 16.989 10.326 -9.725 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.041 9.213 -7.112 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.104 10.958 -7.251 1.00 0.00 H new ATOM 0 HG2 ARG A 13 14.700 10.805 -9.329 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.578 9.074 -9.085 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.702 9.682 -6.698 1.00 0.00 H new ATOM 0 HD3 ARG A 13 13.475 11.295 -7.345 1.00 0.00 H new ATOM 0 HE ARG A 13 11.873 8.923 -7.934 1.00 0.00 H new ATOM 0 HH11 ARG A 13 12.934 12.082 -9.099 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.530 12.295 -10.149 1.00 0.00 H new ATOM 0 HH21 ARG A 13 10.073 9.203 -9.286 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.916 10.671 -10.255 1.00 0.00 H new ATOM 216 N ASP A 14 18.826 11.749 -8.906 1.00 0.00 N ATOM 217 CA ASP A 14 19.929 12.597 -8.471 1.00 0.00 C ATOM 218 C ASP A 14 19.433 13.699 -7.540 1.00 0.00 C ATOM 219 O ASP A 14 18.246 13.774 -7.227 1.00 0.00 O ATOM 220 CB ASP A 14 20.634 13.214 -9.681 1.00 0.00 C ATOM 221 CG ASP A 14 19.783 14.258 -10.376 1.00 0.00 C ATOM 222 OD1 ASP A 14 18.722 13.891 -10.922 1.00 0.00 O ATOM 223 OD2 ASP A 14 20.179 15.443 -10.374 1.00 0.00 O ATOM 0 H ASP A 14 18.419 12.013 -9.803 1.00 0.00 H new ATOM 0 HA ASP A 14 20.638 11.976 -7.924 1.00 0.00 H new ATOM 0 HB2 ASP A 14 21.571 13.669 -9.359 1.00 0.00 H new ATOM 0 HB3 ASP A 14 20.889 12.426 -10.390 1.00 0.00 H new ATOM 228 N GLY A 15 20.353 14.553 -7.099 1.00 0.00 N ATOM 229 CA GLY A 15 19.990 15.638 -6.206 1.00 0.00 C ATOM 230 C GLY A 15 18.918 16.536 -6.792 1.00 0.00 C ATOM 231 O GLY A 15 18.225 17.244 -6.062 1.00 0.00 O ATOM 0 H GLY A 15 21.342 14.512 -7.344 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.637 15.224 -5.261 1.00 0.00 H new ATOM 0 HA3 GLY A 15 20.876 16.233 -5.983 1.00 0.00 H new ATOM 235 N SER A 16 18.783 16.509 -8.114 1.00 0.00 N ATOM 236 CA SER A 16 17.792 17.331 -8.798 1.00 0.00 C ATOM 237 C SER A 16 16.434 16.636 -8.825 1.00 0.00 C ATOM 238 O SER A 16 15.392 17.285 -8.906 1.00 0.00 O ATOM 239 CB SER A 16 18.249 17.637 -10.225 1.00 0.00 C ATOM 240 OG SER A 16 17.562 18.759 -10.752 1.00 0.00 O ATOM 0 H SER A 16 19.347 15.927 -8.733 1.00 0.00 H new ATOM 0 HA SER A 16 17.691 18.267 -8.248 1.00 0.00 H new ATOM 0 HB2 SER A 16 19.322 17.827 -10.233 1.00 0.00 H new ATOM 0 HB3 SER A 16 18.074 16.769 -10.860 1.00 0.00 H new ATOM 0 HG SER A 16 17.874 18.934 -11.664 1.00 0.00 H new ATOM 246 N GLY A 17 16.455 15.308 -8.756 1.00 0.00 N ATOM 247 CA GLY A 17 15.220 14.545 -8.774 1.00 0.00 C ATOM 248 C GLY A 17 14.944 13.921 -10.128 1.00 0.00 C ATOM 249 O GLY A 17 13.793 13.825 -10.551 1.00 0.00 O ATOM 0 H GLY A 17 17.304 14.747 -8.688 1.00 0.00 H new ATOM 0 HA2 GLY A 17 15.270 13.760 -8.019 1.00 0.00 H new ATOM 0 HA3 GLY A 17 14.390 15.197 -8.502 1.00 0.00 H new ATOM 253 N ASN A 18 16.004 13.498 -10.810 1.00 0.00 N ATOM 254 CA ASN A 18 15.870 12.882 -12.125 1.00 0.00 C ATOM 255 C ASN A 18 16.719 11.618 -12.223 1.00 0.00 C ATOM 256 O ASN A 18 17.873 11.598 -11.795 1.00 0.00 O ATOM 257 CB ASN A 18 16.279 13.871 -13.218 1.00 0.00 C ATOM 258 CG ASN A 18 15.186 14.876 -13.528 1.00 0.00 C ATOM 259 OD1 ASN A 18 14.176 14.540 -14.145 1.00 0.00 O ATOM 260 ND2 ASN A 18 15.385 16.117 -13.100 1.00 0.00 N ATOM 0 H ASN A 18 16.964 13.571 -10.474 1.00 0.00 H new ATOM 0 HA ASN A 18 14.825 12.607 -12.265 1.00 0.00 H new ATOM 0 HB2 ASN A 18 17.179 14.402 -12.906 1.00 0.00 H new ATOM 0 HB3 ASN A 18 16.531 13.322 -14.125 1.00 0.00 H new ATOM 0 HD21 ASN A 18 14.685 16.837 -13.279 1.00 0.00 H new ATOM 0 HD22 ASN A 18 16.238 16.351 -12.592 1.00 0.00 H new ATOM 267 N CYS A 19 16.139 10.566 -12.790 1.00 0.00 N ATOM 268 CA CYS A 19 16.841 9.297 -12.946 1.00 0.00 C ATOM 269 C CYS A 19 18.043 9.451 -13.873 1.00 0.00 C ATOM 270 O CYS A 19 17.910 9.906 -15.009 1.00 0.00 O ATOM 271 CB CYS A 19 15.892 8.230 -13.494 1.00 0.00 C ATOM 272 SG CYS A 19 14.396 7.976 -12.488 1.00 0.00 S ATOM 0 H CYS A 19 15.184 10.567 -13.149 1.00 0.00 H new ATOM 0 HA CYS A 19 17.200 8.985 -11.965 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.594 8.509 -14.505 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.430 7.285 -13.570 1.00 0.00 H new ATOM 277 N VAL A 20 19.216 9.067 -13.380 1.00 0.00 N ATOM 278 CA VAL A 20 20.442 9.160 -14.164 1.00 0.00 C ATOM 279 C VAL A 20 21.285 7.898 -14.018 1.00 0.00 C ATOM 280 O VAL A 20 21.329 7.288 -12.949 1.00 0.00 O ATOM 281 CB VAL A 20 21.286 10.379 -13.744 1.00 0.00 C ATOM 282 CG1 VAL A 20 20.568 11.673 -14.099 1.00 0.00 C ATOM 283 CG2 VAL A 20 21.597 10.324 -12.256 1.00 0.00 C ATOM 0 H VAL A 20 19.343 8.689 -12.441 1.00 0.00 H new ATOM 0 HA VAL A 20 20.143 9.276 -15.206 1.00 0.00 H new ATOM 0 HB VAL A 20 22.229 10.352 -14.290 1.00 0.00 H new ATOM 0 HG11 VAL A 20 21.179 12.523 -13.795 1.00 0.00 H new ATOM 0 HG12 VAL A 20 20.401 11.713 -15.175 1.00 0.00 H new ATOM 0 HG13 VAL A 20 19.610 11.711 -13.581 1.00 0.00 H new ATOM 0 HG21 VAL A 20 22.194 11.192 -11.977 1.00 0.00 H new ATOM 0 HG22 VAL A 20 20.666 10.326 -11.689 1.00 0.00 H new ATOM 0 HG23 VAL A 20 22.155 9.414 -12.034 1.00 0.00 H new ATOM 293 N TYR A 21 21.954 7.513 -15.098 1.00 0.00 N ATOM 294 CA TYR A 21 22.795 6.322 -15.092 1.00 0.00 C ATOM 295 C TYR A 21 23.793 6.366 -13.938 1.00 0.00 C ATOM 296 O TYR A 21 24.590 7.298 -13.827 1.00 0.00 O ATOM 297 CB TYR A 21 23.541 6.191 -16.421 1.00 0.00 C ATOM 298 CG TYR A 21 24.533 5.050 -16.449 1.00 0.00 C ATOM 299 CD1 TYR A 21 24.101 3.730 -16.507 1.00 0.00 C ATOM 300 CD2 TYR A 21 25.901 5.291 -16.416 1.00 0.00 C ATOM 301 CE1 TYR A 21 25.004 2.684 -16.533 1.00 0.00 C ATOM 302 CE2 TYR A 21 26.810 4.251 -16.443 1.00 0.00 C ATOM 303 CZ TYR A 21 26.357 2.950 -16.501 1.00 0.00 C ATOM 304 OH TYR A 21 27.259 1.911 -16.526 1.00 0.00 O ATOM 0 H TYR A 21 21.931 8.008 -15.989 1.00 0.00 H new ATOM 0 HA TYR A 21 22.150 5.454 -14.958 1.00 0.00 H new ATOM 0 HB2 TYR A 21 22.816 6.051 -17.223 1.00 0.00 H new ATOM 0 HB3 TYR A 21 24.067 7.124 -16.626 1.00 0.00 H new ATOM 0 HD1 TYR A 21 23.042 3.518 -16.532 1.00 0.00 H new ATOM 0 HD2 TYR A 21 26.260 6.309 -16.368 1.00 0.00 H new ATOM 0 HE1 TYR A 21 24.652 1.664 -16.578 1.00 0.00 H new ATOM 0 HE2 TYR A 21 27.870 4.456 -16.419 1.00 0.00 H new ATOM 0 HH TYR A 21 28.171 2.269 -16.499 1.00 0.00 H new ATOM 314 N ASP A 22 23.743 5.350 -13.083 1.00 0.00 N ATOM 315 CA ASP A 22 24.643 5.270 -11.938 1.00 0.00 C ATOM 316 C ASP A 22 26.082 5.047 -12.392 1.00 0.00 C ATOM 317 O ASP A 22 26.552 3.912 -12.462 1.00 0.00 O ATOM 318 CB ASP A 22 24.210 4.143 -11.000 1.00 0.00 C ATOM 319 CG ASP A 22 24.629 4.391 -9.564 1.00 0.00 C ATOM 320 OD1 ASP A 22 25.640 5.094 -9.354 1.00 0.00 O ATOM 321 OD2 ASP A 22 23.947 3.882 -8.651 1.00 0.00 O ATOM 0 H ASP A 22 23.089 4.571 -13.161 1.00 0.00 H new ATOM 0 HA ASP A 22 24.594 6.218 -11.401 1.00 0.00 H new ATOM 0 HB2 ASP A 22 23.127 4.033 -11.045 1.00 0.00 H new ATOM 0 HB3 ASP A 22 24.641 3.203 -11.344 1.00 0.00 H new ATOM 326 N ALA A 23 26.776 6.138 -12.701 1.00 0.00 N ATOM 327 CA ALA A 23 28.161 6.061 -13.147 1.00 0.00 C ATOM 328 C ALA A 23 29.076 5.591 -12.021 1.00 0.00 C ATOM 329 O ALA A 23 30.207 5.169 -12.262 1.00 0.00 O ATOM 330 CB ALA A 23 28.621 7.411 -13.675 1.00 0.00 C ATOM 0 H ALA A 23 26.401 7.085 -12.650 1.00 0.00 H new ATOM 0 HA ALA A 23 28.217 5.330 -13.953 1.00 0.00 H new ATOM 0 HB1 ALA A 23 29.657 7.339 -14.005 1.00 0.00 H new ATOM 0 HB2 ALA A 23 27.993 7.706 -14.515 1.00 0.00 H new ATOM 0 HB3 ALA A 23 28.543 8.157 -12.884 1.00 0.00 H new ATOM 336 N TYR A 24 28.579 5.667 -10.792 1.00 0.00 N ATOM 337 CA TYR A 24 29.353 5.252 -9.628 1.00 0.00 C ATOM 338 C TYR A 24 29.197 3.756 -9.374 1.00 0.00 C ATOM 339 O TYR A 24 29.740 3.218 -8.411 1.00 0.00 O ATOM 340 CB TYR A 24 28.916 6.039 -8.391 1.00 0.00 C ATOM 341 CG TYR A 24 29.696 7.316 -8.179 1.00 0.00 C ATOM 342 CD1 TYR A 24 29.385 8.470 -8.887 1.00 0.00 C ATOM 343 CD2 TYR A 24 30.744 7.369 -7.268 1.00 0.00 C ATOM 344 CE1 TYR A 24 30.096 9.639 -8.696 1.00 0.00 C ATOM 345 CE2 TYR A 24 31.460 8.534 -7.070 1.00 0.00 C ATOM 346 CZ TYR A 24 31.132 9.666 -7.787 1.00 0.00 C ATOM 347 OH TYR A 24 31.842 10.829 -7.593 1.00 0.00 O ATOM 0 H TYR A 24 27.644 6.012 -10.576 1.00 0.00 H new ATOM 0 HA TYR A 24 30.404 5.460 -9.830 1.00 0.00 H new ATOM 0 HB2 TYR A 24 27.857 6.281 -8.480 1.00 0.00 H new ATOM 0 HB3 TYR A 24 29.026 5.406 -7.511 1.00 0.00 H new ATOM 0 HD1 TYR A 24 28.573 8.453 -9.599 1.00 0.00 H new ATOM 0 HD2 TYR A 24 31.003 6.484 -6.705 1.00 0.00 H new ATOM 0 HE1 TYR A 24 29.842 10.527 -9.256 1.00 0.00 H new ATOM 0 HE2 TYR A 24 32.272 8.558 -6.358 1.00 0.00 H new ATOM 0 HH TYR A 24 32.537 10.679 -6.919 1.00 0.00 H new ATOM 357 N GLY A 25 28.449 3.089 -10.248 1.00 0.00 N ATOM 358 CA GLY A 25 28.234 1.661 -10.104 1.00 0.00 C ATOM 359 C GLY A 25 26.764 1.305 -9.995 1.00 0.00 C ATOM 360 O GLY A 25 26.168 1.417 -8.923 1.00 0.00 O ATOM 0 H GLY A 25 27.988 3.512 -11.053 1.00 0.00 H new ATOM 0 HA2 GLY A 25 28.668 1.143 -10.959 1.00 0.00 H new ATOM 0 HA3 GLY A 25 28.758 1.305 -9.217 1.00 0.00 H new ATOM 364 N CYS A 26 26.178 0.875 -11.107 1.00 0.00 N ATOM 365 CA CYS A 26 24.768 0.502 -11.134 1.00 0.00 C ATOM 366 C CYS A 26 24.595 -0.990 -10.864 1.00 0.00 C ATOM 367 O CYS A 26 23.603 -1.593 -11.270 1.00 0.00 O ATOM 368 CB CYS A 26 24.150 0.862 -12.486 1.00 0.00 C ATOM 369 SG CYS A 26 24.632 -0.252 -13.844 1.00 0.00 S ATOM 0 H CYS A 26 26.657 0.776 -12.002 1.00 0.00 H new ATOM 0 HA CYS A 26 24.255 1.057 -10.348 1.00 0.00 H new ATOM 0 HB2 CYS A 26 23.064 0.853 -12.391 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.439 1.880 -12.746 1.00 0.00 H new ATOM 374 N GLY A 27 25.567 -1.578 -10.174 1.00 0.00 N ATOM 375 CA GLY A 27 25.503 -2.993 -9.861 1.00 0.00 C ATOM 376 C GLY A 27 26.387 -3.828 -10.766 1.00 0.00 C ATOM 377 O GLY A 27 26.418 -5.053 -10.657 1.00 0.00 O ATOM 0 H GLY A 27 26.398 -1.099 -9.826 1.00 0.00 H new ATOM 0 HA2 GLY A 27 25.802 -3.146 -8.824 1.00 0.00 H new ATOM 0 HA3 GLY A 27 24.472 -3.335 -9.949 1.00 0.00 H new ATOM 381 N ALA A 28 27.106 -3.163 -11.665 1.00 0.00 N ATOM 382 CA ALA A 28 27.995 -3.852 -12.593 1.00 0.00 C ATOM 383 C ALA A 28 29.374 -4.062 -11.978 1.00 0.00 C ATOM 384 O ALA A 28 30.337 -4.374 -12.679 1.00 0.00 O ATOM 385 CB ALA A 28 28.108 -3.070 -13.893 1.00 0.00 C ATOM 0 H ALA A 28 27.090 -2.149 -11.770 1.00 0.00 H new ATOM 0 HA ALA A 28 27.569 -4.832 -12.807 1.00 0.00 H new ATOM 0 HB1 ALA A 28 28.775 -3.595 -14.577 1.00 0.00 H new ATOM 0 HB2 ALA A 28 27.122 -2.976 -14.348 1.00 0.00 H new ATOM 0 HB3 ALA A 28 28.509 -2.077 -13.687 1.00 0.00 H new ATOM 391 N VAL A 29 29.464 -3.890 -10.663 1.00 0.00 N ATOM 392 CA VAL A 29 30.726 -4.061 -9.953 1.00 0.00 C ATOM 393 C VAL A 29 30.593 -5.092 -8.838 1.00 0.00 C ATOM 394 O VAL A 29 29.585 -5.134 -8.134 1.00 0.00 O ATOM 395 CB VAL A 29 31.217 -2.731 -9.352 1.00 0.00 C ATOM 396 CG1 VAL A 29 31.346 -1.671 -10.435 1.00 0.00 C ATOM 397 CG2 VAL A 29 30.279 -2.267 -8.248 1.00 0.00 C ATOM 0 H VAL A 29 28.677 -3.632 -10.067 1.00 0.00 H new ATOM 0 HA VAL A 29 31.455 -4.412 -10.683 1.00 0.00 H new ATOM 0 HB VAL A 29 32.203 -2.891 -8.916 1.00 0.00 H new ATOM 0 HG11 VAL A 29 31.694 -0.738 -9.991 1.00 0.00 H new ATOM 0 HG12 VAL A 29 32.061 -2.004 -11.187 1.00 0.00 H new ATOM 0 HG13 VAL A 29 30.375 -1.510 -10.904 1.00 0.00 H new ATOM 0 HG21 VAL A 29 30.641 -1.326 -7.835 1.00 0.00 H new ATOM 0 HG22 VAL A 29 29.279 -2.123 -8.657 1.00 0.00 H new ATOM 0 HG23 VAL A 29 30.244 -3.020 -7.460 1.00 0.00 H new TER 407 VAL A 29