USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 230 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 2 TYR OH : rot -47:sc= 0.12 USER MOD Set 1.2: A 5 THR OG1 : rot 180:sc= 0.143 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.265 K(o=-0.27,f=-2) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=-0.0028) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.187 -0.260 -0.799 1.00 0.00 N ATOM 2 CA GLY A 1 2.153 0.067 -1.831 1.00 0.00 C ATOM 3 C GLY A 1 3.583 -0.145 -1.377 1.00 0.00 C ATOM 4 O GLY A 1 4.067 -1.277 -1.333 1.00 0.00 O ATOM 0 H1 GLY A 1 0.225 -0.098 -1.160 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.292 -1.259 -0.529 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.351 0.342 0.033 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.960 -0.546 -2.712 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.021 1.107 -2.131 1.00 0.00 H new ATOM 8 N TYR A 2 4.263 0.945 -1.038 1.00 0.00 N ATOM 9 CA TYR A 2 5.648 0.873 -0.589 1.00 0.00 C ATOM 10 C TYR A 2 6.127 2.230 -0.083 1.00 0.00 C ATOM 11 O TYR A 2 6.113 3.220 -0.816 1.00 0.00 O ATOM 12 CB TYR A 2 6.551 0.392 -1.726 1.00 0.00 C ATOM 13 CG TYR A 2 8.011 0.305 -1.343 1.00 0.00 C ATOM 14 CD1 TYR A 2 8.417 -0.428 -0.235 1.00 0.00 C ATOM 15 CD2 TYR A 2 8.985 0.956 -2.090 1.00 0.00 C ATOM 16 CE1 TYR A 2 9.750 -0.510 0.119 1.00 0.00 C ATOM 17 CE2 TYR A 2 10.321 0.878 -1.745 1.00 0.00 C ATOM 18 CZ TYR A 2 10.698 0.144 -0.640 1.00 0.00 C ATOM 19 OH TYR A 2 12.027 0.066 -0.292 1.00 0.00 O ATOM 0 H TYR A 2 3.877 1.889 -1.066 1.00 0.00 H new ATOM 0 HA TYR A 2 5.700 0.159 0.233 1.00 0.00 H new ATOM 0 HB2 TYR A 2 6.212 -0.589 -2.058 1.00 0.00 H new ATOM 0 HB3 TYR A 2 6.446 1.069 -2.574 1.00 0.00 H new ATOM 0 HD1 TYR A 2 7.677 -0.943 0.360 1.00 0.00 H new ATOM 0 HD2 TYR A 2 8.693 1.533 -2.955 1.00 0.00 H new ATOM 0 HE1 TYR A 2 10.048 -1.083 0.985 1.00 0.00 H new ATOM 0 HE2 TYR A 2 11.066 1.389 -2.337 1.00 0.00 H new ATOM 0 HH TYR A 2 12.123 0.228 0.670 1.00 0.00 H new ATOM 29 N CYS A 3 6.552 2.269 1.176 1.00 0.00 N ATOM 30 CA CYS A 3 7.036 3.503 1.782 1.00 0.00 C ATOM 31 C CYS A 3 8.562 3.540 1.795 1.00 0.00 C ATOM 32 O CYS A 3 9.219 2.684 1.203 1.00 0.00 O ATOM 33 CB CYS A 3 6.500 3.639 3.209 1.00 0.00 C ATOM 34 SG CYS A 3 4.935 2.756 3.502 1.00 0.00 S ATOM 0 H CYS A 3 6.571 1.459 1.796 1.00 0.00 H new ATOM 0 HA CYS A 3 6.674 4.339 1.183 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.251 3.266 3.905 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.356 4.696 3.432 1.00 0.00 H new ATOM 39 N ALA A 4 9.118 4.539 2.473 1.00 0.00 N ATOM 40 CA ALA A 4 10.565 4.687 2.565 1.00 0.00 C ATOM 41 C ALA A 4 11.123 3.908 3.752 1.00 0.00 C ATOM 42 O ALA A 4 10.917 4.283 4.907 1.00 0.00 O ATOM 43 CB ALA A 4 10.939 6.158 2.674 1.00 0.00 C ATOM 0 H ALA A 4 8.588 5.257 2.966 1.00 0.00 H new ATOM 0 HA ALA A 4 11.006 4.277 1.656 1.00 0.00 H new ATOM 0 HB1 ALA A 4 12.023 6.254 2.742 1.00 0.00 H new ATOM 0 HB2 ALA A 4 10.582 6.690 1.792 1.00 0.00 H new ATOM 0 HB3 ALA A 4 10.480 6.585 3.566 1.00 0.00 H new ATOM 49 N THR A 5 11.829 2.820 3.460 1.00 0.00 N ATOM 50 CA THR A 5 12.414 1.987 4.503 1.00 0.00 C ATOM 51 C THR A 5 13.757 2.543 4.962 1.00 0.00 C ATOM 52 O THR A 5 14.270 3.506 4.391 1.00 0.00 O ATOM 53 CB THR A 5 12.610 0.537 4.020 1.00 0.00 C ATOM 54 OG1 THR A 5 13.046 0.530 2.656 1.00 0.00 O ATOM 55 CG2 THR A 5 11.318 -0.255 4.149 1.00 0.00 C ATOM 0 H THR A 5 12.009 2.495 2.510 1.00 0.00 H new ATOM 0 HA THR A 5 11.716 1.992 5.340 1.00 0.00 H new ATOM 0 HB THR A 5 13.369 0.068 4.646 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.170 -0.395 2.357 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.481 -1.275 3.802 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.004 -0.272 5.193 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.542 0.214 3.545 1.00 0.00 H new ATOM 63 N LYS A 6 14.323 1.931 5.997 1.00 0.00 N ATOM 64 CA LYS A 6 15.609 2.364 6.532 1.00 0.00 C ATOM 65 C LYS A 6 16.622 2.573 5.412 1.00 0.00 C ATOM 66 O LYS A 6 16.770 1.728 4.529 1.00 0.00 O ATOM 67 CB LYS A 6 16.141 1.333 7.530 1.00 0.00 C ATOM 68 CG LYS A 6 17.511 1.679 8.089 1.00 0.00 C ATOM 69 CD LYS A 6 18.604 0.843 7.444 1.00 0.00 C ATOM 70 CE LYS A 6 19.012 -0.322 8.332 1.00 0.00 C ATOM 71 NZ LYS A 6 19.628 -1.428 7.548 1.00 0.00 N ATOM 0 H LYS A 6 13.911 1.134 6.482 1.00 0.00 H new ATOM 0 HA LYS A 6 15.460 3.314 7.044 1.00 0.00 H new ATOM 0 HB2 LYS A 6 15.434 1.239 8.355 1.00 0.00 H new ATOM 0 HB3 LYS A 6 16.192 0.360 7.042 1.00 0.00 H new ATOM 0 HG2 LYS A 6 17.716 2.737 7.924 1.00 0.00 H new ATOM 0 HG3 LYS A 6 17.516 1.518 9.167 1.00 0.00 H new ATOM 0 HD2 LYS A 6 18.255 0.465 6.483 1.00 0.00 H new ATOM 0 HD3 LYS A 6 19.472 1.470 7.243 1.00 0.00 H new ATOM 0 HE2 LYS A 6 19.718 0.026 9.086 1.00 0.00 H new ATOM 0 HE3 LYS A 6 18.137 -0.697 8.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 19.892 -2.203 8.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 18.945 -1.778 6.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 20.477 -1.077 7.061 1.00 0.00 H new ATOM 85 N GLY A 7 17.320 3.704 5.454 1.00 0.00 N ATOM 86 CA GLY A 7 18.312 4.002 4.438 1.00 0.00 C ATOM 87 C GLY A 7 17.764 4.888 3.336 1.00 0.00 C ATOM 88 O GLY A 7 18.522 5.564 2.639 1.00 0.00 O ATOM 0 H GLY A 7 17.216 4.419 6.174 1.00 0.00 H new ATOM 0 HA2 GLY A 7 19.168 4.492 4.902 1.00 0.00 H new ATOM 0 HA3 GLY A 7 18.675 3.070 4.004 1.00 0.00 H new ATOM 92 N ILE A 8 16.445 4.884 3.176 1.00 0.00 N ATOM 93 CA ILE A 8 15.798 5.692 2.151 1.00 0.00 C ATOM 94 C ILE A 8 15.550 7.113 2.646 1.00 0.00 C ATOM 95 O ILE A 8 15.014 7.319 3.735 1.00 0.00 O ATOM 96 CB ILE A 8 14.458 5.074 1.709 1.00 0.00 C ATOM 97 CG1 ILE A 8 14.635 3.586 1.401 1.00 0.00 C ATOM 98 CG2 ILE A 8 13.909 5.810 0.496 1.00 0.00 C ATOM 99 CD1 ILE A 8 15.555 3.316 0.230 1.00 0.00 C ATOM 0 H ILE A 8 15.804 4.330 3.744 1.00 0.00 H new ATOM 0 HA ILE A 8 16.475 5.720 1.298 1.00 0.00 H new ATOM 0 HB ILE A 8 13.742 5.175 2.525 1.00 0.00 H new ATOM 0 HG12 ILE A 8 15.029 3.085 2.285 1.00 0.00 H new ATOM 0 HG13 ILE A 8 13.659 3.147 1.194 1.00 0.00 H new ATOM 0 HG21 ILE A 8 12.962 5.361 0.196 1.00 0.00 H new ATOM 0 HG22 ILE A 8 13.750 6.859 0.748 1.00 0.00 H new ATOM 0 HG23 ILE A 8 14.621 5.738 -0.326 1.00 0.00 H new ATOM 0 HD11 ILE A 8 15.634 2.241 0.069 1.00 0.00 H new ATOM 0 HD12 ILE A 8 15.152 3.788 -0.666 1.00 0.00 H new ATOM 0 HD13 ILE A 8 16.543 3.724 0.442 1.00 0.00 H new ATOM 111 N LYS A 9 15.943 8.092 1.838 1.00 0.00 N ATOM 112 CA LYS A 9 15.761 9.495 2.190 1.00 0.00 C ATOM 113 C LYS A 9 14.318 9.771 2.598 1.00 0.00 C ATOM 114 O LYS A 9 13.381 9.231 2.009 1.00 0.00 O ATOM 115 CB LYS A 9 16.151 10.392 1.013 1.00 0.00 C ATOM 116 CG LYS A 9 17.543 10.115 0.472 1.00 0.00 C ATOM 117 CD LYS A 9 18.427 11.348 0.549 1.00 0.00 C ATOM 118 CE LYS A 9 18.096 12.342 -0.553 1.00 0.00 C ATOM 119 NZ LYS A 9 19.160 12.391 -1.594 1.00 0.00 N ATOM 0 H LYS A 9 16.390 7.939 0.934 1.00 0.00 H new ATOM 0 HA LYS A 9 16.408 9.718 3.038 1.00 0.00 H new ATOM 0 HB2 LYS A 9 15.425 10.260 0.210 1.00 0.00 H new ATOM 0 HB3 LYS A 9 16.093 11.434 1.327 1.00 0.00 H new ATOM 0 HG2 LYS A 9 17.999 9.303 1.038 1.00 0.00 H new ATOM 0 HG3 LYS A 9 17.472 9.781 -0.563 1.00 0.00 H new ATOM 0 HD2 LYS A 9 18.302 11.826 1.521 1.00 0.00 H new ATOM 0 HD3 LYS A 9 19.473 11.052 0.471 1.00 0.00 H new ATOM 0 HE2 LYS A 9 17.148 12.069 -1.016 1.00 0.00 H new ATOM 0 HE3 LYS A 9 17.965 13.334 -0.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 18.897 13.080 -2.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 20.060 12.676 -1.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 19.267 11.451 -2.025 1.00 0.00 H new ATOM 133 N CYS A 10 14.145 10.617 3.608 1.00 0.00 N ATOM 134 CA CYS A 10 12.815 10.967 4.094 1.00 0.00 C ATOM 135 C CYS A 10 12.586 12.473 4.014 1.00 0.00 C ATOM 136 O CYS A 10 11.647 13.001 4.609 1.00 0.00 O ATOM 137 CB CYS A 10 12.635 10.488 5.536 1.00 0.00 C ATOM 138 SG CYS A 10 13.324 11.618 6.787 1.00 0.00 S ATOM 0 H CYS A 10 14.909 11.073 4.106 1.00 0.00 H new ATOM 0 HA CYS A 10 12.080 10.472 3.459 1.00 0.00 H new ATOM 0 HB2 CYS A 10 11.571 10.351 5.732 1.00 0.00 H new ATOM 0 HB3 CYS A 10 13.107 9.512 5.645 1.00 0.00 H new ATOM 143 N ASN A 11 13.451 13.160 3.274 1.00 0.00 N ATOM 144 CA ASN A 11 13.343 14.606 3.117 1.00 0.00 C ATOM 145 C ASN A 11 12.011 14.985 2.478 1.00 0.00 C ATOM 146 O ASN A 11 11.561 16.126 2.587 1.00 0.00 O ATOM 147 CB ASN A 11 14.499 15.134 2.265 1.00 0.00 C ATOM 148 CG ASN A 11 14.512 16.649 2.184 1.00 0.00 C ATOM 149 OD1 ASN A 11 13.880 17.330 2.992 1.00 0.00 O ATOM 150 ND2 ASN A 11 15.235 17.183 1.207 1.00 0.00 N ATOM 0 H ASN A 11 14.234 12.739 2.774 1.00 0.00 H new ATOM 0 HA ASN A 11 13.393 15.060 4.107 1.00 0.00 H new ATOM 0 HB2 ASN A 11 15.444 14.787 2.684 1.00 0.00 H new ATOM 0 HB3 ASN A 11 14.425 14.720 1.260 1.00 0.00 H new ATOM 0 HD21 ASN A 11 15.283 18.197 1.103 1.00 0.00 H new ATOM 0 HD22 ASN A 11 15.743 16.580 0.560 1.00 0.00 H new ATOM 157 N ASP A 12 11.384 14.022 1.812 1.00 0.00 N ATOM 158 CA ASP A 12 10.102 14.253 1.157 1.00 0.00 C ATOM 159 C ASP A 12 9.156 13.078 1.383 1.00 0.00 C ATOM 160 O ASP A 12 8.038 13.254 1.867 1.00 0.00 O ATOM 161 CB ASP A 12 10.305 14.480 -0.342 1.00 0.00 C ATOM 162 CG ASP A 12 9.070 15.046 -1.014 1.00 0.00 C ATOM 163 OD1 ASP A 12 8.541 16.066 -0.524 1.00 0.00 O ATOM 164 OD2 ASP A 12 8.632 14.470 -2.032 1.00 0.00 O ATOM 0 H ASP A 12 11.743 13.073 1.711 1.00 0.00 H new ATOM 0 HA ASP A 12 9.654 15.145 1.594 1.00 0.00 H new ATOM 0 HB2 ASP A 12 11.142 15.162 -0.493 1.00 0.00 H new ATOM 0 HB3 ASP A 12 10.573 13.536 -0.817 1.00 0.00 H new ATOM 169 N ILE A 13 9.612 11.882 1.028 1.00 0.00 N ATOM 170 CA ILE A 13 8.806 10.678 1.192 1.00 0.00 C ATOM 171 C ILE A 13 8.745 10.253 2.656 1.00 0.00 C ATOM 172 O ILE A 13 9.711 10.414 3.401 1.00 0.00 O ATOM 173 CB ILE A 13 9.359 9.511 0.353 1.00 0.00 C ATOM 174 CG1 ILE A 13 8.374 8.341 0.356 1.00 0.00 C ATOM 175 CG2 ILE A 13 10.715 9.071 0.887 1.00 0.00 C ATOM 176 CD1 ILE A 13 8.683 7.288 -0.686 1.00 0.00 C ATOM 0 H ILE A 13 10.535 11.720 0.625 1.00 0.00 H new ATOM 0 HA ILE A 13 7.802 10.921 0.844 1.00 0.00 H new ATOM 0 HB ILE A 13 9.488 9.850 -0.675 1.00 0.00 H new ATOM 0 HG12 ILE A 13 8.377 7.877 1.342 1.00 0.00 H new ATOM 0 HG13 ILE A 13 7.367 8.724 0.187 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.093 8.246 0.284 1.00 0.00 H new ATOM 0 HG22 ILE A 13 11.414 9.906 0.838 1.00 0.00 H new ATOM 0 HG23 ILE A 13 10.610 8.746 1.922 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.944 6.489 -0.626 1.00 0.00 H new ATOM 0 HD12 ILE A 13 8.651 7.738 -1.678 1.00 0.00 H new ATOM 0 HD13 ILE A 13 9.677 6.878 -0.505 1.00 0.00 H new ATOM 188 N HIS A 14 7.602 9.708 3.060 1.00 0.00 N ATOM 189 CA HIS A 14 7.415 9.257 4.435 1.00 0.00 C ATOM 190 C HIS A 14 7.708 7.765 4.561 1.00 0.00 C ATOM 191 O HIS A 14 7.591 7.014 3.592 1.00 0.00 O ATOM 192 CB HIS A 14 5.988 9.550 4.900 1.00 0.00 C ATOM 193 CG HIS A 14 5.536 10.947 4.604 1.00 0.00 C ATOM 194 ND1 HIS A 14 6.327 12.055 4.819 1.00 0.00 N ATOM 195 CD2 HIS A 14 4.367 11.412 4.104 1.00 0.00 C ATOM 196 CE1 HIS A 14 5.664 13.142 4.466 1.00 0.00 C ATOM 197 NE2 HIS A 14 4.472 12.779 4.028 1.00 0.00 N ATOM 0 H HIS A 14 6.792 9.568 2.456 1.00 0.00 H new ATOM 0 HA HIS A 14 8.115 9.802 5.069 1.00 0.00 H new ATOM 0 HB2 HIS A 14 5.307 8.847 4.420 1.00 0.00 H new ATOM 0 HB3 HIS A 14 5.922 9.375 5.974 1.00 0.00 H new ATOM 0 HD2 HIS A 14 3.511 10.818 3.818 1.00 0.00 H new ATOM 0 HE1 HIS A 14 6.034 14.155 4.525 1.00 0.00 H new ATOM 0 HE2 HIS A 14 3.747 13.411 3.688 1.00 0.00 H new ATOM 205 N CYS A 15 8.089 7.342 5.762 1.00 0.00 N ATOM 206 CA CYS A 15 8.401 5.940 6.016 1.00 0.00 C ATOM 207 C CYS A 15 7.158 5.181 6.472 1.00 0.00 C ATOM 208 O CYS A 15 6.225 5.768 7.022 1.00 0.00 O ATOM 209 CB CYS A 15 9.500 5.824 7.073 1.00 0.00 C ATOM 210 SG CYS A 15 10.713 7.183 7.038 1.00 0.00 S ATOM 0 H CYS A 15 8.189 7.950 6.575 1.00 0.00 H new ATOM 0 HA CYS A 15 8.754 5.497 5.085 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.038 5.789 8.060 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.025 4.879 6.933 1.00 0.00 H new ATOM 215 N CYS A 16 7.153 3.873 6.241 1.00 0.00 N ATOM 216 CA CYS A 16 6.026 3.032 6.627 1.00 0.00 C ATOM 217 C CYS A 16 5.839 3.036 8.141 1.00 0.00 C ATOM 218 O CYS A 16 6.786 3.262 8.894 1.00 0.00 O ATOM 219 CB CYS A 16 6.238 1.600 6.132 1.00 0.00 C ATOM 220 SG CYS A 16 5.483 1.254 4.511 1.00 0.00 S ATOM 0 H CYS A 16 7.917 3.372 5.788 1.00 0.00 H new ATOM 0 HA CYS A 16 5.126 3.439 6.166 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.308 1.403 6.072 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.827 0.908 6.867 1.00 0.00 H new ATOM 225 N SER A 17 4.610 2.784 8.581 1.00 0.00 N ATOM 226 CA SER A 17 4.297 2.762 10.005 1.00 0.00 C ATOM 227 C SER A 17 5.268 1.861 10.761 1.00 0.00 C ATOM 228 O SER A 17 5.244 0.640 10.612 1.00 0.00 O ATOM 229 CB SER A 17 2.861 2.281 10.225 1.00 0.00 C ATOM 230 OG SER A 17 1.933 3.329 10.004 1.00 0.00 O ATOM 0 H SER A 17 3.815 2.592 7.972 1.00 0.00 H new ATOM 0 HA SER A 17 4.396 3.777 10.390 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.645 1.451 9.552 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.752 1.903 11.242 1.00 0.00 H new ATOM 0 HG SER A 17 1.023 2.996 10.149 1.00 0.00 H new ATOM 236 N GLY A 18 6.124 2.474 11.573 1.00 0.00 N ATOM 237 CA GLY A 18 7.093 1.713 12.341 1.00 0.00 C ATOM 238 C GLY A 18 8.489 2.296 12.252 1.00 0.00 C ATOM 239 O GLY A 18 9.354 1.984 13.072 1.00 0.00 O ATOM 0 H GLY A 18 6.164 3.484 11.713 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.781 1.682 13.385 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.109 0.684 11.983 1.00 0.00 H new ATOM 243 N LEU A 19 8.713 3.143 11.253 1.00 0.00 N ATOM 244 CA LEU A 19 10.015 3.770 11.059 1.00 0.00 C ATOM 245 C LEU A 19 9.944 5.270 11.327 1.00 0.00 C ATOM 246 O LEU A 19 8.880 5.881 11.220 1.00 0.00 O ATOM 247 CB LEU A 19 10.517 3.518 9.636 1.00 0.00 C ATOM 248 CG LEU A 19 10.844 2.066 9.286 1.00 0.00 C ATOM 249 CD1 LEU A 19 11.083 1.917 7.792 1.00 0.00 C ATOM 250 CD2 LEU A 19 12.056 1.588 10.073 1.00 0.00 C ATOM 0 H LEU A 19 8.009 3.411 10.565 1.00 0.00 H new ATOM 0 HA LEU A 19 10.713 3.326 11.769 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.762 3.878 8.937 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.412 4.119 9.476 1.00 0.00 H new ATOM 0 HG LEU A 19 9.990 1.446 9.559 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.314 0.877 7.562 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.187 2.218 7.248 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.919 2.549 7.492 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.274 0.553 9.811 1.00 0.00 H new ATOM 0 HD22 LEU A 19 12.916 2.213 9.831 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.847 1.656 11.141 1.00 0.00 H new ATOM 262 N LYS A 20 11.083 5.858 11.675 1.00 0.00 N ATOM 263 CA LYS A 20 11.152 7.288 11.955 1.00 0.00 C ATOM 264 C LYS A 20 11.870 8.029 10.832 1.00 0.00 C ATOM 265 O LYS A 20 12.763 7.481 10.185 1.00 0.00 O ATOM 266 CB LYS A 20 11.870 7.534 13.284 1.00 0.00 C ATOM 267 CG LYS A 20 11.041 7.164 14.501 1.00 0.00 C ATOM 268 CD LYS A 20 11.120 8.235 15.576 1.00 0.00 C ATOM 269 CE LYS A 20 10.131 7.971 16.701 1.00 0.00 C ATOM 270 NZ LYS A 20 9.144 9.076 16.843 1.00 0.00 N ATOM 0 H LYS A 20 11.972 5.367 11.770 1.00 0.00 H new ATOM 0 HA LYS A 20 10.133 7.669 12.023 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.797 6.960 13.298 1.00 0.00 H new ATOM 0 HB3 LYS A 20 12.146 8.587 13.349 1.00 0.00 H new ATOM 0 HG2 LYS A 20 10.002 7.021 14.205 1.00 0.00 H new ATOM 0 HG3 LYS A 20 11.391 6.214 14.906 1.00 0.00 H new ATOM 0 HD2 LYS A 20 12.131 8.272 15.981 1.00 0.00 H new ATOM 0 HD3 LYS A 20 10.918 9.211 15.134 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.604 7.036 16.509 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.673 7.845 17.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.488 8.858 17.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.644 9.964 17.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.609 9.180 15.957 1.00 0.00 H new ATOM 284 N CYS A 21 11.475 9.277 10.606 1.00 0.00 N ATOM 285 CA CYS A 21 12.082 10.094 9.562 1.00 0.00 C ATOM 286 C CYS A 21 13.193 10.970 10.133 1.00 0.00 C ATOM 287 O CYS A 21 12.942 12.072 10.619 1.00 0.00 O ATOM 288 CB CYS A 21 11.022 10.970 8.891 1.00 0.00 C ATOM 289 SG CYS A 21 11.704 12.251 7.790 1.00 0.00 S ATOM 0 H CYS A 21 10.737 9.745 11.132 1.00 0.00 H new ATOM 0 HA CYS A 21 12.516 9.425 8.819 1.00 0.00 H new ATOM 0 HB2 CYS A 21 10.350 10.333 8.316 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.422 11.452 9.663 1.00 0.00 H new ATOM 294 N ASP A 22 14.423 10.470 10.070 1.00 0.00 N ATOM 295 CA ASP A 22 15.574 11.207 10.580 1.00 0.00 C ATOM 296 C ASP A 22 15.721 12.547 9.866 1.00 0.00 C ATOM 297 O ASP A 22 16.210 12.610 8.738 1.00 0.00 O ATOM 298 CB ASP A 22 16.850 10.381 10.409 1.00 0.00 C ATOM 299 CG ASP A 22 17.926 10.767 11.405 1.00 0.00 C ATOM 300 OD1 ASP A 22 17.876 11.902 11.925 1.00 0.00 O ATOM 301 OD2 ASP A 22 18.818 9.933 11.667 1.00 0.00 O ATOM 0 H ASP A 22 14.648 9.559 9.671 1.00 0.00 H new ATOM 0 HA ASP A 22 15.412 11.397 11.641 1.00 0.00 H new ATOM 0 HB2 ASP A 22 16.613 9.323 10.526 1.00 0.00 H new ATOM 0 HB3 ASP A 22 17.232 10.512 9.397 1.00 0.00 H new ATOM 306 N SER A 23 15.294 13.616 10.530 1.00 0.00 N ATOM 307 CA SER A 23 15.373 14.954 9.957 1.00 0.00 C ATOM 308 C SER A 23 16.812 15.463 9.962 1.00 0.00 C ATOM 309 O SER A 23 17.133 16.459 9.314 1.00 0.00 O ATOM 310 CB SER A 23 14.477 15.919 10.736 1.00 0.00 C ATOM 311 OG SER A 23 13.127 15.489 10.717 1.00 0.00 O ATOM 0 H SER A 23 14.890 13.581 11.466 1.00 0.00 H new ATOM 0 HA SER A 23 15.028 14.901 8.925 1.00 0.00 H new ATOM 0 HB2 SER A 23 14.824 15.991 11.767 1.00 0.00 H new ATOM 0 HB3 SER A 23 14.550 16.917 10.304 1.00 0.00 H new ATOM 0 HG SER A 23 12.575 16.121 11.223 1.00 0.00 H new ATOM 317 N LYS A 24 17.675 14.771 10.698 1.00 0.00 N ATOM 318 CA LYS A 24 19.080 15.149 10.789 1.00 0.00 C ATOM 319 C LYS A 24 19.878 14.557 9.631 1.00 0.00 C ATOM 320 O LYS A 24 20.716 15.233 9.033 1.00 0.00 O ATOM 321 CB LYS A 24 19.671 14.681 12.121 1.00 0.00 C ATOM 322 CG LYS A 24 18.818 15.044 13.325 1.00 0.00 C ATOM 323 CD LYS A 24 19.599 15.872 14.331 1.00 0.00 C ATOM 324 CE LYS A 24 18.685 16.467 15.392 1.00 0.00 C ATOM 325 NZ LYS A 24 19.120 16.100 16.768 1.00 0.00 N ATOM 0 H LYS A 24 17.425 13.944 11.241 1.00 0.00 H new ATOM 0 HA LYS A 24 19.142 16.236 10.733 1.00 0.00 H new ATOM 0 HB2 LYS A 24 19.801 13.599 12.091 1.00 0.00 H new ATOM 0 HB3 LYS A 24 20.662 15.118 12.243 1.00 0.00 H new ATOM 0 HG2 LYS A 24 17.941 15.601 12.996 1.00 0.00 H new ATOM 0 HG3 LYS A 24 18.456 14.134 13.804 1.00 0.00 H new ATOM 0 HD2 LYS A 24 20.355 15.249 14.808 1.00 0.00 H new ATOM 0 HD3 LYS A 24 20.127 16.673 13.813 1.00 0.00 H new ATOM 0 HE2 LYS A 24 18.672 17.552 15.293 1.00 0.00 H new ATOM 0 HE3 LYS A 24 17.665 16.120 15.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 18.472 16.525 17.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 19.108 15.065 16.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 20.084 16.454 16.933 1.00 0.00 H new ATOM 339 N ARG A 25 19.612 13.293 9.320 1.00 0.00 N ATOM 340 CA ARG A 25 20.305 12.611 8.234 1.00 0.00 C ATOM 341 C ARG A 25 19.434 12.557 6.982 1.00 0.00 C ATOM 342 O ARG A 25 19.824 11.983 5.965 1.00 0.00 O ATOM 343 CB ARG A 25 20.695 11.194 8.659 1.00 0.00 C ATOM 344 CG ARG A 25 21.580 11.151 9.894 1.00 0.00 C ATOM 345 CD ARG A 25 23.030 10.871 9.531 1.00 0.00 C ATOM 346 NE ARG A 25 23.950 11.777 10.213 1.00 0.00 N ATOM 347 CZ ARG A 25 25.250 11.840 9.949 1.00 0.00 C ATOM 348 NH1 ARG A 25 25.781 11.054 9.022 1.00 0.00 N ATOM 349 NH2 ARG A 25 26.023 12.691 10.613 1.00 0.00 N ATOM 0 H ARG A 25 18.921 12.720 9.805 1.00 0.00 H new ATOM 0 HA ARG A 25 21.209 13.175 8.003 1.00 0.00 H new ATOM 0 HB2 ARG A 25 19.789 10.619 8.851 1.00 0.00 H new ATOM 0 HB3 ARG A 25 21.213 10.706 7.834 1.00 0.00 H new ATOM 0 HG2 ARG A 25 21.513 12.101 10.424 1.00 0.00 H new ATOM 0 HG3 ARG A 25 21.219 10.380 10.575 1.00 0.00 H new ATOM 0 HD2 ARG A 25 23.276 9.841 9.791 1.00 0.00 H new ATOM 0 HD3 ARG A 25 23.159 10.967 8.453 1.00 0.00 H new ATOM 0 HE ARG A 25 23.574 12.395 10.932 1.00 0.00 H new ATOM 0 HH11 ARG A 25 25.191 10.399 8.510 1.00 0.00 H new ATOM 0 HH12 ARG A 25 26.780 11.105 8.821 1.00 0.00 H new ATOM 0 HH21 ARG A 25 25.619 13.297 11.327 1.00 0.00 H new ATOM 0 HH22 ARG A 25 27.021 12.739 10.409 1.00 0.00 H new ATOM 363 N LYS A 26 18.252 13.157 7.064 1.00 0.00 N ATOM 364 CA LYS A 26 17.324 13.178 5.939 1.00 0.00 C ATOM 365 C LYS A 26 17.087 11.770 5.403 1.00 0.00 C ATOM 366 O LYS A 26 17.076 11.550 4.191 1.00 0.00 O ATOM 367 CB LYS A 26 17.864 14.076 4.823 1.00 0.00 C ATOM 368 CG LYS A 26 17.963 15.541 5.215 1.00 0.00 C ATOM 369 CD LYS A 26 18.980 16.279 4.362 1.00 0.00 C ATOM 370 CE LYS A 26 20.052 16.937 5.217 1.00 0.00 C ATOM 371 NZ LYS A 26 19.543 18.155 5.905 1.00 0.00 N ATOM 0 H LYS A 26 17.913 13.636 7.898 1.00 0.00 H new ATOM 0 HA LYS A 26 16.373 13.578 6.292 1.00 0.00 H new ATOM 0 HB2 LYS A 26 18.851 13.720 4.527 1.00 0.00 H new ATOM 0 HB3 LYS A 26 17.218 13.985 3.950 1.00 0.00 H new ATOM 0 HG2 LYS A 26 16.987 16.014 5.109 1.00 0.00 H new ATOM 0 HG3 LYS A 26 18.243 15.619 6.266 1.00 0.00 H new ATOM 0 HD2 LYS A 26 19.446 15.582 3.665 1.00 0.00 H new ATOM 0 HD3 LYS A 26 18.474 17.037 3.764 1.00 0.00 H new ATOM 0 HE2 LYS A 26 20.412 16.225 5.959 1.00 0.00 H new ATOM 0 HE3 LYS A 26 20.903 17.203 4.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 20.304 18.574 6.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 19.222 18.846 5.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 18.747 17.898 6.523 1.00 0.00 H new ATOM 385 N VAL A 27 16.896 10.820 6.312 1.00 0.00 N ATOM 386 CA VAL A 27 16.656 9.433 5.930 1.00 0.00 C ATOM 387 C VAL A 27 15.795 8.719 6.966 1.00 0.00 C ATOM 388 O VAL A 27 15.629 9.198 8.088 1.00 0.00 O ATOM 389 CB VAL A 27 17.978 8.662 5.758 1.00 0.00 C ATOM 390 CG1 VAL A 27 18.711 9.130 4.509 1.00 0.00 C ATOM 391 CG2 VAL A 27 18.854 8.823 6.991 1.00 0.00 C ATOM 0 H VAL A 27 16.903 10.985 7.319 1.00 0.00 H new ATOM 0 HA VAL A 27 16.129 9.454 4.976 1.00 0.00 H new ATOM 0 HB VAL A 27 17.747 7.603 5.640 1.00 0.00 H new ATOM 0 HG11 VAL A 27 19.643 8.574 4.404 1.00 0.00 H new ATOM 0 HG12 VAL A 27 18.085 8.957 3.634 1.00 0.00 H new ATOM 0 HG13 VAL A 27 18.931 10.194 4.594 1.00 0.00 H new ATOM 0 HG21 VAL A 27 19.784 8.271 6.851 1.00 0.00 H new ATOM 0 HG22 VAL A 27 19.078 9.879 7.143 1.00 0.00 H new ATOM 0 HG23 VAL A 27 18.329 8.434 7.864 1.00 0.00 H new ATOM 401 N CYS A 28 15.249 7.570 6.582 1.00 0.00 N ATOM 402 CA CYS A 28 14.405 6.788 7.477 1.00 0.00 C ATOM 403 C CYS A 28 15.249 5.884 8.370 1.00 0.00 C ATOM 404 O CYS A 28 16.240 5.304 7.926 1.00 0.00 O ATOM 405 CB CYS A 28 13.415 5.945 6.670 1.00 0.00 C ATOM 406 SG CYS A 28 12.196 6.923 5.733 1.00 0.00 S ATOM 0 H CYS A 28 15.376 7.160 5.657 1.00 0.00 H new ATOM 0 HA CYS A 28 13.851 7.480 8.111 1.00 0.00 H new ATOM 0 HB2 CYS A 28 13.972 5.316 5.975 1.00 0.00 H new ATOM 0 HB3 CYS A 28 12.885 5.278 7.349 1.00 0.00 H new ATOM 411 N VAL A 29 14.849 5.769 9.633 1.00 0.00 N ATOM 412 CA VAL A 29 15.567 4.935 10.589 1.00 0.00 C ATOM 413 C VAL A 29 14.601 4.132 11.453 1.00 0.00 C ATOM 414 O VAL A 29 13.383 4.261 11.325 1.00 0.00 O ATOM 415 CB VAL A 29 16.474 5.781 11.503 1.00 0.00 C ATOM 416 CG1 VAL A 29 17.663 6.322 10.723 1.00 0.00 C ATOM 417 CG2 VAL A 29 15.681 6.915 12.136 1.00 0.00 C ATOM 0 H VAL A 29 14.032 6.243 10.017 1.00 0.00 H new ATOM 0 HA VAL A 29 16.186 4.251 10.009 1.00 0.00 H new ATOM 0 HB VAL A 29 16.854 5.143 12.301 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.292 6.917 11.385 1.00 0.00 H new ATOM 0 HG12 VAL A 29 18.243 5.491 10.321 1.00 0.00 H new ATOM 0 HG13 VAL A 29 17.307 6.946 9.903 1.00 0.00 H new ATOM 0 HG21 VAL A 29 16.336 7.503 12.779 1.00 0.00 H new ATOM 0 HG22 VAL A 29 15.272 7.554 11.353 1.00 0.00 H new ATOM 0 HG23 VAL A 29 14.866 6.502 12.730 1.00 0.00 H new ATOM 427 N LYS A 30 15.152 3.304 12.334 1.00 0.00 N ATOM 428 CA LYS A 30 14.340 2.480 13.222 1.00 0.00 C ATOM 429 C LYS A 30 13.799 3.305 14.386 1.00 0.00 C ATOM 430 O LYS A 30 14.452 4.236 14.856 1.00 0.00 O ATOM 431 CB LYS A 30 15.162 1.305 13.754 1.00 0.00 C ATOM 432 CG LYS A 30 14.318 0.118 14.185 1.00 0.00 C ATOM 433 CD LYS A 30 14.952 -0.625 15.349 1.00 0.00 C ATOM 434 CE LYS A 30 14.645 0.051 16.676 1.00 0.00 C ATOM 435 NZ LYS A 30 14.481 -0.938 17.777 1.00 0.00 N ATOM 0 H LYS A 30 16.158 3.186 12.452 1.00 0.00 H new ATOM 0 HA LYS A 30 13.496 2.095 12.650 1.00 0.00 H new ATOM 0 HB2 LYS A 30 15.861 0.982 12.982 1.00 0.00 H new ATOM 0 HB3 LYS A 30 15.758 1.643 14.602 1.00 0.00 H new ATOM 0 HG2 LYS A 30 13.324 0.462 14.470 1.00 0.00 H new ATOM 0 HG3 LYS A 30 14.190 -0.563 13.344 1.00 0.00 H new ATOM 0 HD2 LYS A 30 14.586 -1.652 15.369 1.00 0.00 H new ATOM 0 HD3 LYS A 30 16.031 -0.674 15.206 1.00 0.00 H new ATOM 0 HE2 LYS A 30 15.449 0.743 16.926 1.00 0.00 H new ATOM 0 HE3 LYS A 30 13.734 0.642 16.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 14.273 -0.438 18.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 13.697 -1.583 17.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 15.359 -1.485 17.886 1.00 0.00 H new ATOM 449 N GLY A 31 12.602 2.955 14.847 1.00 0.00 N ATOM 450 CA GLY A 31 11.995 3.672 15.953 1.00 0.00 C ATOM 451 C GLY A 31 11.910 2.832 17.212 1.00 0.00 C ATOM 452 O GLY A 31 10.946 2.936 17.971 1.00 0.00 O ATOM 0 H GLY A 31 12.042 2.188 14.474 1.00 0.00 H new ATOM 0 HA2 GLY A 31 12.573 4.573 16.159 1.00 0.00 H new ATOM 0 HA3 GLY A 31 10.994 3.995 15.667 1.00 0.00 H new TER 456 GLY A 31