USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 238 hydrogens (2 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 7 LYS NZ :NH3+ -106:sc= 1.33 (180deg=0.0982) USER MOD Set 1.2: A 10 TYR OH : rot 180:sc= 0.417 USER MOD Set 1.3: A 21 ASN :FLIP amide:sc= 0.829 F(o=0.87,f=2.6) USER MOD Single : A 1 VAL N :NH3+ 178:sc= -0.627 (180deg=-0.649) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0397 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 91:sc= 1.04 USER MOD Single : A 15 LYS NZ :NH3+ -167:sc= -0.0261 (180deg=-0.235) USER MOD Single : A 16 GLN : amide:sc= -2.12 K(o=-2.1,f=-2.9!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -126:sc= -2.61! (180deg=-5.2!) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0.12) USER MOD Single : A 27 LYS NZ :NH3+ 144:sc= -1.54! (180deg=-2.6!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.659 0.403 -1.605 1.00 1.00 N ATOM 2 CA VAL A 1 3.059 0.866 -1.839 1.00 1.00 C ATOM 3 C VAL A 1 4.004 -0.350 -1.841 1.00 1.00 C ATOM 4 O VAL A 1 4.939 -0.438 -1.068 1.00 1.00 O ATOM 5 CB VAL A 1 3.465 1.893 -0.718 1.00 1.00 C ATOM 6 CG1 VAL A 1 2.601 3.164 -0.861 1.00 1.00 C ATOM 7 CG2 VAL A 1 3.245 1.311 0.706 1.00 1.00 C ATOM 0 H1 VAL A 1 1.023 1.225 -1.569 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.368 -0.227 -2.380 1.00 1.00 H new ATOM 0 H3 VAL A 1 1.610 -0.112 -0.703 1.00 1.00 H new ATOM 0 HA VAL A 1 3.133 1.364 -2.806 1.00 1.00 H new ATOM 0 HB VAL A 1 4.524 2.118 -0.841 1.00 1.00 H new ATOM 0 HG11 VAL A 1 2.877 3.880 -0.087 1.00 1.00 H new ATOM 0 HG12 VAL A 1 2.767 3.608 -1.843 1.00 1.00 H new ATOM 0 HG13 VAL A 1 1.548 2.902 -0.754 1.00 1.00 H new ATOM 0 HG21 VAL A 1 3.537 2.051 1.451 1.00 1.00 H new ATOM 0 HG22 VAL A 1 2.193 1.060 0.838 1.00 1.00 H new ATOM 0 HG23 VAL A 1 3.851 0.413 0.830 1.00 1.00 H new ATOM 19 N SER A 2 3.705 -1.253 -2.746 1.00 1.00 N ATOM 20 CA SER A 2 4.490 -2.519 -2.924 1.00 1.00 C ATOM 21 C SER A 2 5.997 -2.315 -2.760 1.00 1.00 C ATOM 22 O SER A 2 6.579 -1.478 -3.422 1.00 1.00 O ATOM 23 CB SER A 2 4.183 -3.074 -4.328 1.00 1.00 C ATOM 24 OG SER A 2 5.050 -4.188 -4.494 1.00 1.00 O ATOM 0 H SER A 2 2.921 -1.161 -3.392 1.00 1.00 H new ATOM 0 HA SER A 2 4.191 -3.220 -2.145 1.00 1.00 H new ATOM 0 HB2 SER A 2 3.138 -3.374 -4.412 1.00 1.00 H new ATOM 0 HB3 SER A 2 4.361 -2.321 -5.095 1.00 1.00 H new ATOM 0 HG SER A 2 4.901 -4.590 -5.375 1.00 1.00 H new ATOM 30 N CYS A 3 6.568 -3.096 -1.875 1.00 1.00 N ATOM 31 CA CYS A 3 8.045 -2.987 -1.631 1.00 1.00 C ATOM 32 C CYS A 3 8.698 -4.336 -1.959 1.00 1.00 C ATOM 33 O CYS A 3 8.016 -5.243 -2.394 1.00 1.00 O ATOM 34 CB CYS A 3 8.261 -2.612 -0.165 1.00 1.00 C ATOM 35 SG CYS A 3 7.506 -3.758 1.000 1.00 1.00 S ATOM 0 H CYS A 3 6.083 -3.798 -1.315 1.00 1.00 H new ATOM 0 HA CYS A 3 8.497 -2.222 -2.262 1.00 1.00 H new ATOM 0 HB2 CYS A 3 9.332 -2.561 0.033 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.857 -1.615 0.008 1.00 1.00 H new ATOM 40 N THR A 4 9.989 -4.446 -1.748 1.00 1.00 N ATOM 41 CA THR A 4 10.686 -5.740 -2.051 1.00 1.00 C ATOM 42 C THR A 4 11.310 -6.360 -0.798 1.00 1.00 C ATOM 43 O THR A 4 11.163 -7.544 -0.561 1.00 1.00 O ATOM 44 CB THR A 4 11.775 -5.462 -3.107 1.00 1.00 C ATOM 45 OG1 THR A 4 11.063 -4.915 -4.211 1.00 1.00 O ATOM 46 CG2 THR A 4 12.398 -6.771 -3.643 1.00 1.00 C ATOM 0 H THR A 4 10.586 -3.704 -1.383 1.00 1.00 H new ATOM 0 HA THR A 4 9.956 -6.457 -2.428 1.00 1.00 H new ATOM 0 HB THR A 4 12.558 -4.835 -2.680 1.00 1.00 H new ATOM 0 HG1 THR A 4 11.691 -4.706 -4.934 1.00 1.00 H new ATOM 0 HG21 THR A 4 13.161 -6.534 -4.385 1.00 1.00 H new ATOM 0 HG22 THR A 4 12.852 -7.322 -2.819 1.00 1.00 H new ATOM 0 HG23 THR A 4 11.621 -7.382 -4.104 1.00 1.00 H new ATOM 54 N GLY A 5 11.986 -5.538 -0.041 1.00 1.00 N ATOM 55 CA GLY A 5 12.649 -6.012 1.215 1.00 1.00 C ATOM 56 C GLY A 5 12.587 -4.963 2.324 1.00 1.00 C ATOM 57 O GLY A 5 12.025 -3.898 2.153 1.00 1.00 O ATOM 0 H GLY A 5 12.110 -4.545 -0.240 1.00 1.00 H new ATOM 0 HA2 GLY A 5 12.168 -6.929 1.556 1.00 1.00 H new ATOM 0 HA3 GLY A 5 13.690 -6.257 1.005 1.00 1.00 H new ATOM 61 N SER A 6 13.178 -5.312 3.441 1.00 1.00 N ATOM 62 CA SER A 6 13.209 -4.390 4.619 1.00 1.00 C ATOM 63 C SER A 6 13.916 -3.109 4.146 1.00 1.00 C ATOM 64 O SER A 6 13.394 -2.022 4.282 1.00 1.00 O ATOM 65 CB SER A 6 13.994 -5.069 5.754 1.00 1.00 C ATOM 66 OG SER A 6 14.033 -4.098 6.789 1.00 1.00 O ATOM 0 H SER A 6 13.645 -6.207 3.588 1.00 1.00 H new ATOM 0 HA SER A 6 12.213 -4.154 4.993 1.00 1.00 H new ATOM 0 HB2 SER A 6 13.502 -5.983 6.086 1.00 1.00 H new ATOM 0 HB3 SER A 6 14.998 -5.346 5.432 1.00 1.00 H new ATOM 0 HG SER A 6 13.262 -4.220 7.381 1.00 1.00 H new ATOM 72 N LYS A 7 15.092 -3.310 3.604 1.00 1.00 N ATOM 73 CA LYS A 7 15.945 -2.197 3.071 1.00 1.00 C ATOM 74 C LYS A 7 15.121 -1.292 2.141 1.00 1.00 C ATOM 75 O LYS A 7 15.321 -0.095 2.085 1.00 1.00 O ATOM 76 CB LYS A 7 17.129 -2.793 2.289 1.00 1.00 C ATOM 77 CG LYS A 7 17.909 -3.892 3.075 1.00 1.00 C ATOM 78 CD LYS A 7 18.540 -3.395 4.407 1.00 1.00 C ATOM 79 CE LYS A 7 17.534 -3.427 5.581 1.00 1.00 C ATOM 80 NZ LYS A 7 18.249 -3.110 6.849 1.00 1.00 N ATOM 0 H LYS A 7 15.512 -4.234 3.505 1.00 1.00 H new ATOM 0 HA LYS A 7 16.314 -1.602 3.906 1.00 1.00 H new ATOM 0 HB2 LYS A 7 16.760 -3.219 1.356 1.00 1.00 H new ATOM 0 HB3 LYS A 7 17.818 -1.991 2.023 1.00 1.00 H new ATOM 0 HG2 LYS A 7 17.231 -4.718 3.293 1.00 1.00 H new ATOM 0 HG3 LYS A 7 18.699 -4.288 2.437 1.00 1.00 H new ATOM 0 HD2 LYS A 7 19.401 -4.016 4.652 1.00 1.00 H new ATOM 0 HD3 LYS A 7 18.908 -2.378 4.275 1.00 1.00 H new ATOM 0 HE2 LYS A 7 16.735 -2.706 5.410 1.00 1.00 H new ATOM 0 HE3 LYS A 7 17.067 -4.410 5.649 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 18.363 -3.978 7.410 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 19.185 -2.714 6.630 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 17.698 -2.416 7.394 1.00 1.00 H new ATOM 94 N ASP A 8 14.211 -1.907 1.428 1.00 1.00 N ATOM 95 CA ASP A 8 13.339 -1.144 0.486 1.00 1.00 C ATOM 96 C ASP A 8 12.386 -0.302 1.347 1.00 1.00 C ATOM 97 O ASP A 8 12.186 0.872 1.105 1.00 1.00 O ATOM 98 CB ASP A 8 12.548 -2.139 -0.379 1.00 1.00 C ATOM 99 CG ASP A 8 11.941 -1.412 -1.592 1.00 1.00 C ATOM 100 OD1 ASP A 8 12.726 -1.014 -2.437 1.00 1.00 O ATOM 101 OD2 ASP A 8 10.728 -1.291 -1.608 1.00 1.00 O ATOM 0 H ASP A 8 14.034 -2.911 1.459 1.00 1.00 H new ATOM 0 HA ASP A 8 13.919 -0.502 -0.176 1.00 1.00 H new ATOM 0 HB2 ASP A 8 13.203 -2.942 -0.716 1.00 1.00 H new ATOM 0 HB3 ASP A 8 11.757 -2.600 0.213 1.00 1.00 H new ATOM 106 N CYS A 9 11.835 -0.964 2.333 1.00 1.00 N ATOM 107 CA CYS A 9 10.876 -0.320 3.287 1.00 1.00 C ATOM 108 C CYS A 9 11.567 0.692 4.239 1.00 1.00 C ATOM 109 O CYS A 9 10.900 1.427 4.946 1.00 1.00 O ATOM 110 CB CYS A 9 10.189 -1.462 4.056 1.00 1.00 C ATOM 111 SG CYS A 9 8.831 -1.086 5.191 1.00 1.00 S ATOM 0 H CYS A 9 12.014 -1.950 2.522 1.00 1.00 H new ATOM 0 HA CYS A 9 10.144 0.275 2.741 1.00 1.00 H new ATOM 0 HB2 CYS A 9 9.811 -2.170 3.319 1.00 1.00 H new ATOM 0 HB3 CYS A 9 10.959 -1.979 4.629 1.00 1.00 H new ATOM 116 N TYR A 10 12.882 0.708 4.223 1.00 1.00 N ATOM 117 CA TYR A 10 13.684 1.645 5.088 1.00 1.00 C ATOM 118 C TYR A 10 13.560 3.100 4.609 1.00 1.00 C ATOM 119 O TYR A 10 13.537 4.013 5.409 1.00 1.00 O ATOM 120 CB TYR A 10 15.167 1.262 5.052 1.00 1.00 C ATOM 121 CG TYR A 10 15.583 0.412 6.270 1.00 1.00 C ATOM 122 CD1 TYR A 10 14.828 -0.653 6.724 1.00 1.00 C ATOM 123 CD2 TYR A 10 16.755 0.722 6.936 1.00 1.00 C ATOM 124 CE1 TYR A 10 15.239 -1.388 7.817 1.00 1.00 C ATOM 125 CE2 TYR A 10 17.163 -0.014 8.027 1.00 1.00 C ATOM 126 CZ TYR A 10 16.408 -1.074 8.475 1.00 1.00 C ATOM 127 OH TYR A 10 16.824 -1.810 9.566 1.00 1.00 O ATOM 0 H TYR A 10 13.448 0.097 3.634 1.00 1.00 H new ATOM 0 HA TYR A 10 13.289 1.562 6.100 1.00 1.00 H new ATOM 0 HB2 TYR A 10 15.374 0.707 4.137 1.00 1.00 H new ATOM 0 HB3 TYR A 10 15.773 2.167 5.020 1.00 1.00 H new ATOM 0 HD1 TYR A 10 13.909 -0.912 6.219 1.00 1.00 H new ATOM 0 HD2 TYR A 10 17.358 1.551 6.597 1.00 1.00 H new ATOM 0 HE1 TYR A 10 14.638 -2.218 8.160 1.00 1.00 H new ATOM 0 HE2 TYR A 10 18.081 0.243 8.534 1.00 1.00 H new ATOM 0 HH TYR A 10 17.670 -1.446 9.903 1.00 1.00 H new ATOM 137 N ALA A 11 13.491 3.267 3.312 1.00 1.00 N ATOM 138 CA ALA A 11 13.368 4.637 2.721 1.00 1.00 C ATOM 139 C ALA A 11 12.023 5.317 3.086 1.00 1.00 C ATOM 140 O ALA A 11 12.039 6.467 3.485 1.00 1.00 O ATOM 141 CB ALA A 11 13.513 4.523 1.190 1.00 1.00 C ATOM 0 H ALA A 11 13.515 2.508 2.631 1.00 1.00 H new ATOM 0 HA ALA A 11 14.157 5.265 3.135 1.00 1.00 H new ATOM 0 HB1 ALA A 11 13.426 5.513 0.742 1.00 1.00 H new ATOM 0 HB2 ALA A 11 14.487 4.099 0.947 1.00 1.00 H new ATOM 0 HB3 ALA A 11 12.728 3.876 0.797 1.00 1.00 H new ATOM 147 N PRO A 12 10.903 4.627 2.961 1.00 1.00 N ATOM 148 CA PRO A 12 9.570 5.180 3.312 1.00 1.00 C ATOM 149 C PRO A 12 9.591 5.223 4.835 1.00 1.00 C ATOM 150 O PRO A 12 9.205 6.221 5.400 1.00 1.00 O ATOM 151 CB PRO A 12 8.569 4.197 2.714 1.00 1.00 C ATOM 152 CG PRO A 12 9.310 2.870 2.875 1.00 1.00 C ATOM 153 CD PRO A 12 10.768 3.228 2.490 1.00 1.00 C ATOM 0 HA PRO A 12 9.314 6.172 2.940 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.619 4.203 3.248 1.00 1.00 H new ATOM 0 HB3 PRO A 12 8.349 4.420 1.670 1.00 1.00 H new ATOM 0 HG2 PRO A 12 9.244 2.494 3.896 1.00 1.00 H new ATOM 0 HG3 PRO A 12 8.900 2.098 2.224 1.00 1.00 H new ATOM 0 HD2 PRO A 12 11.487 2.568 2.975 1.00 1.00 H new ATOM 0 HD3 PRO A 12 10.934 3.146 1.416 1.00 1.00 H new ATOM 161 N CYS A 13 10.028 4.142 5.446 1.00 1.00 N ATOM 162 CA CYS A 13 10.105 4.092 6.964 1.00 1.00 C ATOM 163 C CYS A 13 10.640 5.417 7.522 1.00 1.00 C ATOM 164 O CYS A 13 10.035 6.101 8.328 1.00 1.00 O ATOM 165 CB CYS A 13 11.050 2.964 7.363 1.00 1.00 C ATOM 166 SG CYS A 13 11.998 3.025 8.905 1.00 1.00 S ATOM 0 H CYS A 13 10.335 3.293 4.971 1.00 1.00 H new ATOM 0 HA CYS A 13 9.107 3.922 7.369 1.00 1.00 H new ATOM 0 HB2 CYS A 13 10.458 2.049 7.391 1.00 1.00 H new ATOM 0 HB3 CYS A 13 11.770 2.852 6.552 1.00 1.00 H new ATOM 171 N ARG A 14 11.812 5.674 7.014 1.00 1.00 N ATOM 172 CA ARG A 14 12.596 6.896 7.351 1.00 1.00 C ATOM 173 C ARG A 14 11.771 8.146 7.030 1.00 1.00 C ATOM 174 O ARG A 14 11.456 8.924 7.910 1.00 1.00 O ATOM 175 CB ARG A 14 13.884 6.860 6.547 1.00 1.00 C ATOM 176 CG ARG A 14 14.759 8.029 6.817 1.00 1.00 C ATOM 177 CD ARG A 14 16.075 7.909 6.032 1.00 1.00 C ATOM 178 NE ARG A 14 16.907 9.109 6.343 1.00 1.00 N ATOM 179 CZ ARG A 14 18.077 8.966 6.905 1.00 1.00 C ATOM 180 NH1 ARG A 14 18.139 8.820 8.200 1.00 1.00 N ATOM 181 NH2 ARG A 14 19.143 8.973 6.154 1.00 1.00 N ATOM 0 H ARG A 14 12.279 5.058 6.349 1.00 1.00 H new ATOM 0 HA ARG A 14 12.835 6.926 8.414 1.00 1.00 H new ATOM 0 HB2 ARG A 14 14.427 5.944 6.778 1.00 1.00 H new ATOM 0 HB3 ARG A 14 13.644 6.829 5.484 1.00 1.00 H new ATOM 0 HG2 ARG A 14 14.244 8.948 6.537 1.00 1.00 H new ATOM 0 HG3 ARG A 14 14.970 8.094 7.884 1.00 1.00 H new ATOM 0 HD2 ARG A 14 16.603 6.997 6.310 1.00 1.00 H new ATOM 0 HD3 ARG A 14 15.877 7.849 4.962 1.00 1.00 H new ATOM 0 HE ARG A 14 16.561 10.041 6.116 1.00 1.00 H new ATOM 0 HH11 ARG A 14 17.283 8.819 8.755 1.00 1.00 H new ATOM 0 HH12 ARG A 14 19.043 8.707 8.658 1.00 1.00 H new ATOM 0 HH21 ARG A 14 19.055 9.089 5.144 1.00 1.00 H new ATOM 0 HH22 ARG A 14 20.065 8.863 6.576 1.00 1.00 H new ATOM 195 N LYS A 15 11.459 8.274 5.765 1.00 1.00 N ATOM 196 CA LYS A 15 10.657 9.426 5.247 1.00 1.00 C ATOM 197 C LYS A 15 9.449 9.763 6.143 1.00 1.00 C ATOM 198 O LYS A 15 9.191 10.912 6.445 1.00 1.00 O ATOM 199 CB LYS A 15 10.187 9.066 3.821 1.00 1.00 C ATOM 200 CG LYS A 15 9.443 10.258 3.168 1.00 1.00 C ATOM 201 CD LYS A 15 8.920 9.872 1.758 1.00 1.00 C ATOM 202 CE LYS A 15 10.076 9.514 0.795 1.00 1.00 C ATOM 203 NZ LYS A 15 11.019 10.662 0.658 1.00 1.00 N ATOM 0 H LYS A 15 11.736 7.605 5.046 1.00 1.00 H new ATOM 0 HA LYS A 15 11.284 10.317 5.242 1.00 1.00 H new ATOM 0 HB2 LYS A 15 11.046 8.789 3.210 1.00 1.00 H new ATOM 0 HB3 LYS A 15 9.529 8.198 3.859 1.00 1.00 H new ATOM 0 HG2 LYS A 15 8.609 10.563 3.800 1.00 1.00 H new ATOM 0 HG3 LYS A 15 10.114 11.114 3.091 1.00 1.00 H new ATOM 0 HD2 LYS A 15 8.241 9.024 1.842 1.00 1.00 H new ATOM 0 HD3 LYS A 15 8.345 10.701 1.344 1.00 1.00 H new ATOM 0 HE2 LYS A 15 10.610 8.640 1.168 1.00 1.00 H new ATOM 0 HE3 LYS A 15 9.673 9.248 -0.182 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 11.656 10.494 -0.146 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 10.480 11.536 0.495 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 11.579 10.757 1.529 1.00 1.00 H new ATOM 217 N GLN A 16 8.757 8.723 6.532 1.00 1.00 N ATOM 218 CA GLN A 16 7.550 8.849 7.394 1.00 1.00 C ATOM 219 C GLN A 16 7.909 9.256 8.819 1.00 1.00 C ATOM 220 O GLN A 16 7.612 10.349 9.260 1.00 1.00 O ATOM 221 CB GLN A 16 6.806 7.477 7.407 1.00 1.00 C ATOM 222 CG GLN A 16 5.321 7.580 7.854 1.00 1.00 C ATOM 223 CD GLN A 16 5.174 7.950 9.338 1.00 1.00 C ATOM 224 OE1 GLN A 16 5.258 9.096 9.729 1.00 1.00 O ATOM 225 NE2 GLN A 16 4.954 6.998 10.202 1.00 1.00 N ATOM 0 H GLN A 16 8.989 7.763 6.278 1.00 1.00 H new ATOM 0 HA GLN A 16 6.910 9.631 6.986 1.00 1.00 H new ATOM 0 HB2 GLN A 16 6.847 7.041 6.409 1.00 1.00 H new ATOM 0 HB3 GLN A 16 7.331 6.794 8.075 1.00 1.00 H new ATOM 0 HG2 GLN A 16 4.813 8.328 7.245 1.00 1.00 H new ATOM 0 HG3 GLN A 16 4.823 6.628 7.670 1.00 1.00 H new ATOM 0 HE21 GLN A 16 4.881 6.031 9.887 1.00 1.00 H new ATOM 0 HE22 GLN A 16 4.855 7.221 11.192 1.00 1.00 H new ATOM 234 N THR A 17 8.551 8.326 9.476 1.00 1.00 N ATOM 235 CA THR A 17 8.981 8.492 10.877 1.00 1.00 C ATOM 236 C THR A 17 10.452 8.197 11.197 1.00 1.00 C ATOM 237 O THR A 17 11.113 9.021 11.800 1.00 1.00 O ATOM 238 CB THR A 17 8.005 7.598 11.689 1.00 1.00 C ATOM 239 OG1 THR A 17 8.509 7.523 13.014 1.00 1.00 O ATOM 240 CG2 THR A 17 7.971 6.143 11.149 1.00 1.00 C ATOM 0 H THR A 17 8.800 7.423 9.072 1.00 1.00 H new ATOM 0 HA THR A 17 8.934 9.549 11.139 1.00 1.00 H new ATOM 0 HB THR A 17 7.006 8.029 11.624 1.00 1.00 H new ATOM 0 HG1 THR A 17 7.915 6.965 13.559 1.00 1.00 H new ATOM 0 HG21 THR A 17 7.276 5.550 11.744 1.00 1.00 H new ATOM 0 HG22 THR A 17 7.645 6.148 10.109 1.00 1.00 H new ATOM 0 HG23 THR A 17 8.968 5.707 11.214 1.00 1.00 H new ATOM 248 N GLY A 18 10.921 7.044 10.792 1.00 1.00 N ATOM 249 CA GLY A 18 12.340 6.662 11.071 1.00 1.00 C ATOM 250 C GLY A 18 12.290 5.494 12.048 1.00 1.00 C ATOM 251 O GLY A 18 12.650 5.619 13.203 1.00 1.00 O ATOM 0 H GLY A 18 10.381 6.348 10.278 1.00 1.00 H new ATOM 0 HA2 GLY A 18 12.853 6.377 10.152 1.00 1.00 H new ATOM 0 HA3 GLY A 18 12.891 7.501 11.497 1.00 1.00 H new ATOM 255 N CYS A 19 11.834 4.385 11.528 1.00 1.00 N ATOM 256 CA CYS A 19 11.712 3.136 12.338 1.00 1.00 C ATOM 257 C CYS A 19 13.118 2.511 12.504 1.00 1.00 C ATOM 258 O CYS A 19 13.956 2.703 11.643 1.00 1.00 O ATOM 259 CB CYS A 19 10.777 2.180 11.580 1.00 1.00 C ATOM 260 SG CYS A 19 11.431 1.462 10.051 1.00 1.00 S ATOM 0 H CYS A 19 11.535 4.290 10.557 1.00 1.00 H new ATOM 0 HA CYS A 19 11.304 3.338 13.328 1.00 1.00 H new ATOM 0 HB2 CYS A 19 10.504 1.366 12.251 1.00 1.00 H new ATOM 0 HB3 CYS A 19 9.859 2.717 11.340 1.00 1.00 H new ATOM 265 N PRO A 20 13.357 1.788 13.581 1.00 1.00 N ATOM 266 CA PRO A 20 14.632 1.035 13.782 1.00 1.00 C ATOM 267 C PRO A 20 14.855 0.076 12.605 1.00 1.00 C ATOM 268 O PRO A 20 15.814 0.193 11.866 1.00 1.00 O ATOM 269 CB PRO A 20 14.440 0.340 15.146 1.00 1.00 C ATOM 270 CG PRO A 20 12.896 0.247 15.291 1.00 1.00 C ATOM 271 CD PRO A 20 12.424 1.595 14.729 1.00 1.00 C ATOM 0 HA PRO A 20 15.530 1.652 13.801 1.00 1.00 H new ATOM 0 HB2 PRO A 20 14.905 -0.646 15.163 1.00 1.00 H new ATOM 0 HB3 PRO A 20 14.885 0.917 15.957 1.00 1.00 H new ATOM 0 HG2 PRO A 20 12.486 -0.592 14.729 1.00 1.00 H new ATOM 0 HG3 PRO A 20 12.594 0.113 16.330 1.00 1.00 H new ATOM 0 HD2 PRO A 20 11.383 1.563 14.409 1.00 1.00 H new ATOM 0 HD3 PRO A 20 12.507 2.396 15.463 1.00 1.00 H new ATOM 279 N ASN A 21 13.935 -0.845 12.490 1.00 1.00 N ATOM 280 CA ASN A 21 13.949 -1.868 11.423 1.00 1.00 C ATOM 281 C ASN A 21 12.565 -1.841 10.777 1.00 1.00 C ATOM 282 O ASN A 21 11.634 -1.319 11.357 1.00 1.00 O ATOM 283 CB ASN A 21 14.236 -3.243 12.044 1.00 1.00 C ATOM 284 CG ASN A 21 15.599 -3.201 12.748 1.00 1.00 C ATOM 285 OD1 ASN A 21 15.648 -3.378 14.039 1.00 1.00 O flip ATOM 286 ND2 ASN A 21 16.627 -3.004 12.131 1.00 1.00 N flip ATOM 0 H ASN A 21 13.142 -0.926 13.126 1.00 1.00 H new ATOM 0 HA ASN A 21 14.720 -1.671 10.678 1.00 1.00 H new ATOM 0 HB2 ASN A 21 13.453 -3.505 12.756 1.00 1.00 H new ATOM 0 HB3 ASN A 21 14.235 -4.012 11.272 1.00 1.00 H new ATOM 0 HD21 ASN A 21 16.597 -2.865 11.121 1.00 1.00 H new ATOM 0 HD22 ASN A 21 17.520 -2.978 12.623 1.00 1.00 H new ATOM 293 N ALA A 22 12.461 -2.398 9.600 1.00 1.00 N ATOM 294 CA ALA A 22 11.146 -2.420 8.890 1.00 1.00 C ATOM 295 C ALA A 22 10.847 -3.817 8.347 1.00 1.00 C ATOM 296 O ALA A 22 11.719 -4.661 8.272 1.00 1.00 O ATOM 297 CB ALA A 22 11.201 -1.411 7.740 1.00 1.00 C ATOM 0 H ALA A 22 13.231 -2.840 9.097 1.00 1.00 H new ATOM 0 HA ALA A 22 10.351 -2.155 9.587 1.00 1.00 H new ATOM 0 HB1 ALA A 22 10.249 -1.412 7.209 1.00 1.00 H new ATOM 0 HB2 ALA A 22 11.393 -0.415 8.139 1.00 1.00 H new ATOM 0 HB3 ALA A 22 12.001 -1.686 7.052 1.00 1.00 H new ATOM 303 N LYS A 23 9.604 -4.008 7.988 1.00 1.00 N ATOM 304 CA LYS A 23 9.151 -5.320 7.429 1.00 1.00 C ATOM 305 C LYS A 23 8.561 -4.966 6.060 1.00 1.00 C ATOM 306 O LYS A 23 8.019 -3.890 5.903 1.00 1.00 O ATOM 307 CB LYS A 23 8.090 -5.922 8.388 1.00 1.00 C ATOM 308 CG LYS A 23 7.507 -7.273 7.874 1.00 1.00 C ATOM 309 CD LYS A 23 8.345 -8.515 8.310 1.00 1.00 C ATOM 310 CE LYS A 23 9.789 -8.512 7.771 1.00 1.00 C ATOM 311 NZ LYS A 23 9.800 -8.394 6.284 1.00 1.00 N ATOM 0 H LYS A 23 8.872 -3.301 8.059 1.00 1.00 H new ATOM 0 HA LYS A 23 9.942 -6.063 7.328 1.00 1.00 H new ATOM 0 HB2 LYS A 23 8.539 -6.076 9.369 1.00 1.00 H new ATOM 0 HB3 LYS A 23 7.277 -5.207 8.518 1.00 1.00 H new ATOM 0 HG2 LYS A 23 6.487 -7.384 8.243 1.00 1.00 H new ATOM 0 HG3 LYS A 23 7.451 -7.246 6.786 1.00 1.00 H new ATOM 0 HD2 LYS A 23 8.374 -8.558 9.399 1.00 1.00 H new ATOM 0 HD3 LYS A 23 7.842 -9.419 7.968 1.00 1.00 H new ATOM 0 HE2 LYS A 23 10.344 -7.683 8.210 1.00 1.00 H new ATOM 0 HE3 LYS A 23 10.296 -9.429 8.071 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 10.357 -9.173 5.878 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 8.825 -8.441 5.925 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 10.226 -7.485 6.011 1.00 1.00 H new ATOM 325 N CYS A 24 8.676 -5.858 5.108 1.00 1.00 N ATOM 326 CA CYS A 24 8.123 -5.572 3.746 1.00 1.00 C ATOM 327 C CYS A 24 7.252 -6.653 3.094 1.00 1.00 C ATOM 328 O CYS A 24 7.433 -7.835 3.315 1.00 1.00 O ATOM 329 CB CYS A 24 9.289 -5.277 2.809 1.00 1.00 C ATOM 330 SG CYS A 24 8.836 -5.274 1.062 1.00 1.00 S ATOM 0 H CYS A 24 9.126 -6.767 5.213 1.00 1.00 H new ATOM 0 HA CYS A 24 7.446 -4.732 3.902 1.00 1.00 H new ATOM 0 HB2 CYS A 24 9.713 -4.307 3.066 1.00 1.00 H new ATOM 0 HB3 CYS A 24 10.070 -6.020 2.971 1.00 1.00 H new ATOM 335 N ILE A 25 6.323 -6.165 2.303 1.00 1.00 N ATOM 336 CA ILE A 25 5.361 -7.003 1.546 1.00 1.00 C ATOM 337 C ILE A 25 5.376 -6.500 0.080 1.00 1.00 C ATOM 338 O ILE A 25 5.554 -5.320 -0.179 1.00 1.00 O ATOM 339 CB ILE A 25 3.947 -6.833 2.147 1.00 1.00 C ATOM 340 CG1 ILE A 25 4.004 -6.975 3.696 1.00 1.00 C ATOM 341 CG2 ILE A 25 3.037 -7.943 1.570 1.00 1.00 C ATOM 342 CD1 ILE A 25 2.746 -6.356 4.300 1.00 1.00 C ATOM 0 H ILE A 25 6.195 -5.164 2.151 1.00 1.00 H new ATOM 0 HA ILE A 25 5.632 -8.058 1.595 1.00 1.00 H new ATOM 0 HB ILE A 25 3.557 -5.846 1.896 1.00 1.00 H new ATOM 0 HG12 ILE A 25 4.077 -8.026 3.975 1.00 1.00 H new ATOM 0 HG13 ILE A 25 4.892 -6.479 4.087 1.00 1.00 H new ATOM 0 HG21 ILE A 25 2.033 -7.841 1.982 1.00 1.00 H new ATOM 0 HG22 ILE A 25 2.995 -7.851 0.485 1.00 1.00 H new ATOM 0 HG23 ILE A 25 3.441 -8.920 1.836 1.00 1.00 H new ATOM 0 HD11 ILE A 25 2.779 -6.452 5.385 1.00 1.00 H new ATOM 0 HD12 ILE A 25 2.694 -5.301 4.030 1.00 1.00 H new ATOM 0 HD13 ILE A 25 1.866 -6.873 3.916 1.00 1.00 H new ATOM 354 N ASN A 26 5.161 -7.400 -0.852 1.00 1.00 N ATOM 355 CA ASN A 26 5.159 -6.999 -2.295 1.00 1.00 C ATOM 356 C ASN A 26 3.813 -6.361 -2.681 1.00 1.00 C ATOM 357 O ASN A 26 3.433 -6.299 -3.834 1.00 1.00 O ATOM 358 CB ASN A 26 5.433 -8.256 -3.140 1.00 1.00 C ATOM 359 CG ASN A 26 6.815 -8.814 -2.769 1.00 1.00 C ATOM 360 OD1 ASN A 26 7.829 -8.165 -2.936 1.00 1.00 O ATOM 361 ND2 ASN A 26 6.897 -10.013 -2.260 1.00 1.00 N ATOM 0 H ASN A 26 4.988 -8.390 -0.676 1.00 1.00 H new ATOM 0 HA ASN A 26 5.933 -6.253 -2.477 1.00 1.00 H new ATOM 0 HB2 ASN A 26 4.663 -9.006 -2.960 1.00 1.00 H new ATOM 0 HB3 ASN A 26 5.398 -8.011 -4.202 1.00 1.00 H new ATOM 0 HD21 ASN A 26 7.807 -10.398 -2.006 1.00 1.00 H new ATOM 0 HD22 ASN A 26 6.051 -10.565 -2.116 1.00 1.00 H new ATOM 368 N LYS A 27 3.158 -5.910 -1.646 1.00 1.00 N ATOM 369 CA LYS A 27 1.846 -5.238 -1.661 1.00 1.00 C ATOM 370 C LYS A 27 2.071 -3.844 -1.055 1.00 1.00 C ATOM 371 O LYS A 27 1.589 -2.851 -1.566 1.00 1.00 O ATOM 372 CB LYS A 27 0.850 -5.988 -0.774 1.00 1.00 C ATOM 373 CG LYS A 27 0.732 -7.507 -1.079 1.00 1.00 C ATOM 374 CD LYS A 27 -0.195 -7.858 -2.267 1.00 1.00 C ATOM 375 CE LYS A 27 0.292 -7.253 -3.587 1.00 1.00 C ATOM 376 NZ LYS A 27 -0.364 -5.937 -3.843 1.00 1.00 N ATOM 0 H LYS A 27 3.532 -5.998 -0.701 1.00 1.00 H new ATOM 0 HA LYS A 27 1.449 -5.198 -2.675 1.00 1.00 H new ATOM 0 HB2 LYS A 27 1.144 -5.861 0.268 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -0.133 -5.530 -0.886 1.00 1.00 H new ATOM 0 HG2 LYS A 27 1.727 -7.901 -1.284 1.00 1.00 H new ATOM 0 HG3 LYS A 27 0.365 -8.015 -0.187 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -0.257 -8.942 -2.368 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -1.203 -7.500 -2.056 1.00 1.00 H new ATOM 0 HE2 LYS A 27 1.374 -7.125 -3.556 1.00 1.00 H new ATOM 0 HE3 LYS A 27 0.076 -7.937 -4.407 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 0.313 -5.295 -4.302 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -1.187 -6.074 -4.464 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -0.676 -5.523 -2.941 1.00 1.00 H new ATOM 390 N SER A 28 2.810 -3.840 0.032 1.00 1.00 N ATOM 391 CA SER A 28 3.125 -2.574 0.764 1.00 1.00 C ATOM 392 C SER A 28 4.272 -2.776 1.753 1.00 1.00 C ATOM 393 O SER A 28 4.758 -3.871 1.947 1.00 1.00 O ATOM 394 CB SER A 28 1.858 -2.107 1.515 1.00 1.00 C ATOM 395 OG SER A 28 1.530 -3.194 2.371 1.00 1.00 O ATOM 0 H SER A 28 3.214 -4.679 0.448 1.00 1.00 H new ATOM 0 HA SER A 28 3.438 -1.818 0.044 1.00 1.00 H new ATOM 0 HB2 SER A 28 2.047 -1.197 2.084 1.00 1.00 H new ATOM 0 HB3 SER A 28 1.045 -1.887 0.823 1.00 1.00 H new ATOM 0 HG SER A 28 0.728 -2.972 2.889 1.00 1.00 H new ATOM 401 N CYS A 29 4.658 -1.683 2.352 1.00 1.00 N ATOM 402 CA CYS A 29 5.752 -1.679 3.350 1.00 1.00 C ATOM 403 C CYS A 29 5.170 -1.514 4.750 1.00 1.00 C ATOM 404 O CYS A 29 4.099 -0.966 4.928 1.00 1.00 O ATOM 405 CB CYS A 29 6.713 -0.541 3.004 1.00 1.00 C ATOM 406 SG CYS A 29 7.673 0.301 4.288 1.00 1.00 S ATOM 0 H CYS A 29 4.244 -0.767 2.182 1.00 1.00 H new ATOM 0 HA CYS A 29 6.298 -2.622 3.330 1.00 1.00 H new ATOM 0 HB2 CYS A 29 7.427 -0.936 2.281 1.00 1.00 H new ATOM 0 HB3 CYS A 29 6.129 0.223 2.491 1.00 1.00 H new ATOM 411 N LYS A 30 5.922 -2.007 5.695 1.00 1.00 N ATOM 412 CA LYS A 30 5.526 -1.954 7.136 1.00 1.00 C ATOM 413 C LYS A 30 6.633 -1.295 7.971 1.00 1.00 C ATOM 414 O LYS A 30 7.794 -1.650 7.872 1.00 1.00 O ATOM 415 CB LYS A 30 5.257 -3.410 7.580 1.00 1.00 C ATOM 416 CG LYS A 30 4.868 -3.590 9.080 1.00 1.00 C ATOM 417 CD LYS A 30 3.408 -3.149 9.385 1.00 1.00 C ATOM 418 CE LYS A 30 3.319 -1.663 9.766 1.00 1.00 C ATOM 419 NZ LYS A 30 1.900 -1.295 10.034 1.00 1.00 N ATOM 0 H LYS A 30 6.821 -2.458 5.525 1.00 1.00 H new ATOM 0 HA LYS A 30 4.631 -1.350 7.282 1.00 1.00 H new ATOM 0 HB2 LYS A 30 4.457 -3.818 6.963 1.00 1.00 H new ATOM 0 HB3 LYS A 30 6.149 -4.004 7.379 1.00 1.00 H new ATOM 0 HG2 LYS A 30 4.992 -4.636 9.359 1.00 1.00 H new ATOM 0 HG3 LYS A 30 5.554 -3.012 9.700 1.00 1.00 H new ATOM 0 HD2 LYS A 30 2.783 -3.337 8.512 1.00 1.00 H new ATOM 0 HD3 LYS A 30 3.009 -3.756 10.198 1.00 1.00 H new ATOM 0 HE2 LYS A 30 3.928 -1.467 10.649 1.00 1.00 H new ATOM 0 HE3 LYS A 30 3.718 -1.047 8.960 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 1.845 -0.289 10.291 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 1.330 -1.466 9.181 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 1.533 -1.873 10.817 1.00 1.00 H new ATOM 433 N CYS A 31 6.201 -0.359 8.776 1.00 1.00 N ATOM 434 CA CYS A 31 7.103 0.416 9.681 1.00 1.00 C ATOM 435 C CYS A 31 6.952 -0.080 11.117 1.00 1.00 C ATOM 436 O CYS A 31 6.007 -0.769 11.447 1.00 1.00 O ATOM 437 CB CYS A 31 6.722 1.909 9.622 1.00 1.00 C ATOM 438 SG CYS A 31 7.076 2.873 11.113 1.00 1.00 S ATOM 0 H CYS A 31 5.220 -0.090 8.845 1.00 1.00 H new ATOM 0 HA CYS A 31 8.135 0.280 9.358 1.00 1.00 H new ATOM 0 HB2 CYS A 31 7.248 2.366 8.784 1.00 1.00 H new ATOM 0 HB3 CYS A 31 5.656 1.984 9.408 1.00 1.00 H new ATOM 443 N TYR A 32 7.906 0.295 11.930 1.00 1.00 N ATOM 444 CA TYR A 32 7.919 -0.084 13.343 1.00 1.00 C ATOM 445 C TYR A 32 7.708 1.205 14.091 1.00 1.00 C ATOM 446 O TYR A 32 6.613 1.452 14.559 1.00 1.00 O ATOM 447 CB TYR A 32 9.269 -0.752 13.525 1.00 1.00 C ATOM 448 CG TYR A 32 9.080 -2.177 14.052 1.00 1.00 C ATOM 449 CD1 TYR A 32 8.444 -3.105 13.246 1.00 1.00 C ATOM 450 CD2 TYR A 32 9.523 -2.561 15.300 1.00 1.00 C ATOM 451 CE1 TYR A 32 8.252 -4.396 13.678 1.00 1.00 C ATOM 452 CE2 TYR A 32 9.329 -3.857 15.733 1.00 1.00 C ATOM 453 CZ TYR A 32 8.693 -4.780 14.924 1.00 1.00 C ATOM 454 OH TYR A 32 8.503 -6.074 15.365 1.00 1.00 O ATOM 0 H TYR A 32 8.699 0.870 11.645 1.00 1.00 H new ATOM 0 HA TYR A 32 7.158 -0.777 13.701 1.00 1.00 H new ATOM 0 HB2 TYR A 32 9.804 -0.774 12.576 1.00 1.00 H new ATOM 0 HB3 TYR A 32 9.879 -0.176 14.221 1.00 1.00 H new ATOM 0 HD1 TYR A 32 8.095 -2.812 12.267 1.00 1.00 H new ATOM 0 HD2 TYR A 32 10.022 -1.847 15.939 1.00 1.00 H new ATOM 0 HE1 TYR A 32 7.754 -5.110 13.039 1.00 1.00 H new ATOM 0 HE2 TYR A 32 9.677 -4.152 16.712 1.00 1.00 H new ATOM 0 HH TYR A 32 8.877 -6.171 16.266 1.00 1.00 H new ATOM 464 N GLY A 33 8.761 1.963 14.178 1.00 1.00 N ATOM 465 CA GLY A 33 8.784 3.262 14.842 1.00 1.00 C ATOM 466 C GLY A 33 7.409 3.895 15.091 1.00 1.00 C ATOM 467 O GLY A 33 6.914 3.927 16.200 1.00 1.00 O ATOM 0 H GLY A 33 9.663 1.699 13.781 1.00 1.00 H new ATOM 0 HA2 GLY A 33 9.294 3.154 15.799 1.00 1.00 H new ATOM 0 HA3 GLY A 33 9.378 3.949 14.240 1.00 1.00 H new ATOM 471 N CYS A 34 6.887 4.366 13.981 1.00 1.00 N ATOM 472 CA CYS A 34 5.553 5.042 13.845 1.00 1.00 C ATOM 473 C CYS A 34 4.613 4.941 15.064 1.00 1.00 C ATOM 474 O CYS A 34 3.646 4.205 15.078 1.00 1.00 O ATOM 475 CB CYS A 34 4.924 4.436 12.559 1.00 1.00 C ATOM 476 SG CYS A 34 5.388 2.719 12.220 1.00 1.00 S ATOM 0 H CYS A 34 7.379 4.301 13.090 1.00 1.00 H new ATOM 0 HA CYS A 34 5.703 6.120 13.781 1.00 1.00 H new ATOM 0 HB2 CYS A 34 3.839 4.494 12.641 1.00 1.00 H new ATOM 0 HB3 CYS A 34 5.213 5.050 11.706 1.00 1.00 H new HETATM 481 N NH2 A 35 4.870 5.671 16.115 1.00 1.00 N TER 484 NH2 A 35