USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 215 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 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 49:sc= -0.202 USER MOD Single : A 2 LYS NZ :NH3+ -174:sc=-0.00272 (180deg=-0.0739) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -36:sc= 0.0455 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 40:sc= 0.416 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.950 9.188 -18.672 1.00 0.00 N ATOM 2 CA SER A 1 26.072 10.385 -17.822 1.00 0.00 C ATOM 3 C SER A 1 27.506 10.946 -17.946 1.00 0.00 C ATOM 4 O SER A 1 28.476 10.211 -17.721 1.00 0.00 O ATOM 5 CB SER A 1 25.751 10.001 -16.373 1.00 0.00 C ATOM 6 OG SER A 1 25.808 11.148 -15.537 1.00 0.00 O ATOM 0 H1 SER A 1 24.987 8.804 -18.594 1.00 0.00 H new ATOM 0 H2 SER A 1 26.142 9.444 -19.662 1.00 0.00 H new ATOM 0 H3 SER A 1 26.635 8.470 -18.361 1.00 0.00 H new ATOM 0 HA SER A 1 25.371 11.157 -18.139 1.00 0.00 H new ATOM 0 HB2 SER A 1 24.759 9.552 -16.319 1.00 0.00 H new ATOM 0 HB3 SER A 1 26.460 9.251 -16.022 1.00 0.00 H new ATOM 0 HG SER A 1 25.291 11.875 -15.943 1.00 0.00 H new ATOM 14 N LYS A 2 27.614 12.246 -18.300 1.00 0.00 N ATOM 15 CA LYS A 2 28.913 12.973 -18.451 1.00 0.00 C ATOM 16 C LYS A 2 28.823 14.378 -17.786 1.00 0.00 C ATOM 17 O LYS A 2 27.795 15.050 -17.935 1.00 0.00 O ATOM 18 CB LYS A 2 29.416 12.996 -19.930 1.00 0.00 C ATOM 19 CG LYS A 2 28.660 13.794 -21.038 1.00 0.00 C ATOM 20 CD LYS A 2 29.243 13.723 -22.474 1.00 0.00 C ATOM 21 CE LYS A 2 30.441 14.637 -22.836 1.00 0.00 C ATOM 22 NZ LYS A 2 30.070 16.052 -23.046 1.00 0.00 N ATOM 0 H LYS A 2 26.802 12.832 -18.492 1.00 0.00 H new ATOM 0 HA LYS A 2 29.686 12.421 -17.915 1.00 0.00 H new ATOM 0 HB2 LYS A 2 30.439 13.373 -19.911 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.465 11.960 -20.264 1.00 0.00 H new ATOM 0 HG2 LYS A 2 27.631 13.437 -21.071 1.00 0.00 H new ATOM 0 HG3 LYS A 2 28.624 14.841 -20.738 1.00 0.00 H new ATOM 0 HD2 LYS A 2 29.546 12.692 -22.657 1.00 0.00 H new ATOM 0 HD3 LYS A 2 28.435 13.946 -23.170 1.00 0.00 H new ATOM 0 HE2 LYS A 2 31.183 14.580 -22.040 1.00 0.00 H new ATOM 0 HE3 LYS A 2 30.915 14.257 -23.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 30.899 16.582 -23.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 29.311 16.110 -23.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 29.739 16.461 -22.149 1.00 0.00 H new ATOM 36 N TYR A 3 29.914 14.817 -17.112 1.00 0.00 N ATOM 37 CA TYR A 3 30.030 16.180 -16.532 1.00 0.00 C ATOM 38 C TYR A 3 30.562 17.171 -17.596 1.00 0.00 C ATOM 39 O TYR A 3 31.537 16.842 -18.279 1.00 0.00 O ATOM 40 CB TYR A 3 30.909 16.181 -15.251 1.00 0.00 C ATOM 41 CG TYR A 3 32.461 16.019 -15.328 1.00 0.00 C ATOM 42 CD1 TYR A 3 33.039 14.818 -15.720 1.00 0.00 C ATOM 43 CD2 TYR A 3 33.303 17.081 -15.003 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.411 14.682 -15.794 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.676 16.928 -15.051 1.00 0.00 C ATOM 46 CZ TYR A 3 35.230 15.734 -15.452 1.00 0.00 C ATOM 47 OH TYR A 3 36.591 15.593 -15.511 1.00 0.00 O ATOM 0 H TYR A 3 30.738 14.237 -16.955 1.00 0.00 H new ATOM 0 HA TYR A 3 29.036 16.511 -16.230 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.713 17.120 -14.733 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.538 15.380 -14.611 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.406 13.979 -15.970 1.00 0.00 H new ATOM 0 HD2 TYR A 3 32.880 18.031 -14.711 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.843 13.748 -16.121 1.00 0.00 H new ATOM 0 HE2 TYR A 3 35.318 17.751 -14.772 1.00 0.00 H new ATOM 0 HH TYR A 3 37.019 16.431 -15.238 1.00 0.00 H new ATOM 57 N GLU A 4 29.962 18.369 -17.654 1.00 0.00 N ATOM 58 CA GLU A 4 30.478 19.508 -18.461 1.00 0.00 C ATOM 59 C GLU A 4 30.626 20.608 -17.377 1.00 0.00 C ATOM 60 O GLU A 4 29.609 21.199 -17.002 1.00 0.00 O ATOM 61 CB GLU A 4 29.571 19.709 -19.728 1.00 0.00 C ATOM 62 CG GLU A 4 29.362 21.131 -20.309 1.00 0.00 C ATOM 63 CD GLU A 4 28.401 21.200 -21.493 1.00 0.00 C ATOM 64 OE1 GLU A 4 27.229 20.784 -21.357 1.00 0.00 O ATOM 65 OE2 GLU A 4 28.813 21.694 -22.565 1.00 0.00 O ATOM 0 H GLU A 4 29.104 18.586 -17.146 1.00 0.00 H new ATOM 0 HA GLU A 4 31.441 19.425 -18.966 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.984 19.090 -20.525 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.586 19.307 -19.490 1.00 0.00 H new ATOM 0 HG2 GLU A 4 28.989 21.781 -19.517 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.329 21.528 -20.619 1.00 0.00 H new ATOM 72 N TYR A 5 31.869 20.831 -16.883 1.00 0.00 N ATOM 73 CA TYR A 5 32.169 21.862 -15.857 1.00 0.00 C ATOM 74 C TYR A 5 33.078 22.885 -16.534 1.00 0.00 C ATOM 75 O TYR A 5 34.120 22.533 -17.101 1.00 0.00 O ATOM 76 CB TYR A 5 32.738 21.272 -14.527 1.00 0.00 C ATOM 77 CG TYR A 5 34.219 20.877 -14.231 1.00 0.00 C ATOM 78 CD1 TYR A 5 35.092 20.404 -15.203 1.00 0.00 C ATOM 79 CD2 TYR A 5 34.721 21.087 -12.946 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.439 20.252 -14.926 1.00 0.00 C ATOM 81 CE2 TYR A 5 36.067 20.950 -12.678 1.00 0.00 C ATOM 82 CZ TYR A 5 36.927 20.530 -13.667 1.00 0.00 C ATOM 83 OH TYR A 5 38.267 20.413 -13.409 1.00 0.00 O ATOM 0 H TYR A 5 32.689 20.304 -17.183 1.00 0.00 H new ATOM 0 HA TYR A 5 31.255 22.347 -15.515 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.471 21.992 -13.754 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.155 20.371 -14.338 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.716 20.153 -16.184 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.045 21.361 -12.149 1.00 0.00 H new ATOM 0 HE1 TYR A 5 37.112 19.914 -15.700 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.446 21.172 -11.692 1.00 0.00 H new ATOM 0 HH TYR A 5 38.442 20.647 -12.474 1.00 0.00 H new ATOM 93 N THR A 6 32.612 24.137 -16.477 1.00 0.00 N ATOM 94 CA THR A 6 33.186 25.253 -17.267 1.00 0.00 C ATOM 95 C THR A 6 33.985 26.154 -16.288 1.00 0.00 C ATOM 96 O THR A 6 33.459 26.522 -15.228 1.00 0.00 O ATOM 97 CB THR A 6 32.025 26.001 -17.997 1.00 0.00 C ATOM 98 OG1 THR A 6 30.999 25.112 -18.437 1.00 0.00 O ATOM 99 CG2 THR A 6 32.478 26.718 -19.268 1.00 0.00 C ATOM 0 H THR A 6 31.828 24.414 -15.886 1.00 0.00 H new ATOM 0 HA THR A 6 33.872 24.911 -18.042 1.00 0.00 H new ATOM 0 HB THR A 6 31.667 26.706 -17.247 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.294 25.623 -18.886 1.00 0.00 H new ATOM 0 HG21 THR A 6 31.625 27.218 -19.727 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.239 27.457 -19.017 1.00 0.00 H new ATOM 0 HG23 THR A 6 32.893 25.992 -19.967 1.00 0.00 H new ATOM 107 N ILE A 7 35.233 26.513 -16.666 1.00 0.00 N ATOM 108 CA ILE A 7 36.200 27.153 -15.734 1.00 0.00 C ATOM 109 C ILE A 7 36.794 28.291 -16.660 1.00 0.00 C ATOM 110 O ILE A 7 37.720 27.919 -17.393 1.00 0.00 O ATOM 111 CB ILE A 7 37.208 26.120 -15.044 1.00 0.00 C ATOM 112 CG1 ILE A 7 36.565 24.916 -14.241 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.182 26.837 -14.068 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.092 23.703 -15.040 1.00 0.00 C ATOM 0 H ILE A 7 35.597 26.372 -17.608 1.00 0.00 H new ATOM 0 HA ILE A 7 35.783 27.572 -14.818 1.00 0.00 H new ATOM 0 HB ILE A 7 37.712 25.693 -15.911 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.296 24.572 -13.510 1.00 0.00 H new ATOM 0 HG13 ILE A 7 35.713 25.303 -13.682 1.00 0.00 H new ATOM 0 HG21 ILE A 7 38.851 26.104 -13.618 1.00 0.00 H new ATOM 0 HG22 ILE A 7 38.768 27.575 -14.616 1.00 0.00 H new ATOM 0 HG23 ILE A 7 37.611 27.335 -13.285 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.675 22.960 -14.360 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.327 24.012 -15.753 1.00 0.00 H new ATOM 0 HD13 ILE A 7 36.935 23.270 -15.578 1.00 0.00 H new ATOM 140 N SER A 9 37.819 30.477 -19.797 1.00 0.00 N ATOM 141 CA SER A 9 37.680 30.203 -21.251 1.00 0.00 C ATOM 142 C SER A 9 37.329 28.743 -21.659 1.00 0.00 C ATOM 143 O SER A 9 36.927 28.568 -22.816 1.00 0.00 O ATOM 144 CB SER A 9 38.990 30.626 -21.934 1.00 0.00 C ATOM 145 OG SER A 9 40.078 29.826 -21.488 1.00 0.00 O ATOM 0 HA SER A 9 36.814 30.778 -21.578 1.00 0.00 H new ATOM 0 HB2 SER A 9 38.886 30.535 -23.015 1.00 0.00 H new ATOM 0 HB3 SER A 9 39.194 31.675 -21.720 1.00 0.00 H new ATOM 0 HG SER A 9 39.958 29.610 -20.540 1.00 0.00 H new ATOM 151 N TYR A 10 37.504 27.723 -20.778 1.00 0.00 N ATOM 152 CA TYR A 10 37.407 26.290 -21.157 1.00 0.00 C ATOM 153 C TYR A 10 36.041 25.697 -20.737 1.00 0.00 C ATOM 154 O TYR A 10 35.573 25.949 -19.619 1.00 0.00 O ATOM 155 CB TYR A 10 38.559 25.499 -20.457 1.00 0.00 C ATOM 156 CG TYR A 10 39.826 25.295 -21.306 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.929 24.189 -22.147 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.902 26.164 -21.200 1.00 0.00 C ATOM 159 CE1 TYR A 10 41.089 23.947 -22.850 1.00 0.00 C ATOM 160 CE2 TYR A 10 42.061 25.915 -21.907 1.00 0.00 C ATOM 161 CZ TYR A 10 42.158 24.810 -22.730 1.00 0.00 C ATOM 162 OH TYR A 10 43.317 24.566 -23.419 1.00 0.00 O ATOM 0 H TYR A 10 37.715 27.871 -19.791 1.00 0.00 H new ATOM 0 HA TYR A 10 37.496 26.206 -22.240 1.00 0.00 H new ATOM 0 HB2 TYR A 10 38.835 26.024 -19.543 1.00 0.00 H new ATOM 0 HB3 TYR A 10 38.179 24.521 -20.161 1.00 0.00 H new ATOM 0 HD1 TYR A 10 39.091 23.515 -22.249 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.833 27.035 -20.565 1.00 0.00 H new ATOM 0 HE1 TYR A 10 41.161 23.083 -23.494 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.899 26.590 -21.816 1.00 0.00 H new ATOM 0 HH TYR A 10 43.969 25.271 -23.223 1.00 0.00 H new ATOM 172 N THR A 11 35.481 24.837 -21.622 1.00 0.00 N ATOM 173 CA THR A 11 34.349 23.944 -21.304 1.00 0.00 C ATOM 174 C THR A 11 35.077 22.574 -21.189 1.00 0.00 C ATOM 175 O THR A 11 35.467 21.988 -22.210 1.00 0.00 O ATOM 176 CB THR A 11 33.280 24.031 -22.433 1.00 0.00 C ATOM 177 OG1 THR A 11 32.973 25.387 -22.746 1.00 0.00 O ATOM 178 CG2 THR A 11 31.937 23.352 -22.116 1.00 0.00 C ATOM 0 H THR A 11 35.808 24.746 -22.584 1.00 0.00 H new ATOM 0 HA THR A 11 33.779 24.173 -20.403 1.00 0.00 H new ATOM 0 HB THR A 11 33.749 23.502 -23.262 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.301 25.414 -23.459 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.262 23.468 -22.964 1.00 0.00 H new ATOM 0 HG22 THR A 11 32.101 22.291 -21.926 1.00 0.00 H new ATOM 0 HG23 THR A 11 31.495 23.815 -21.234 1.00 0.00 H new ATOM 186 N PHE A 12 35.290 22.124 -19.933 1.00 0.00 N ATOM 187 CA PHE A 12 35.987 20.834 -19.643 1.00 0.00 C ATOM 188 C PHE A 12 34.857 19.770 -19.534 1.00 0.00 C ATOM 189 O PHE A 12 33.994 19.894 -18.652 1.00 0.00 O ATOM 190 CB PHE A 12 36.802 20.891 -18.335 1.00 0.00 C ATOM 191 CG PHE A 12 38.107 21.709 -18.339 1.00 0.00 C ATOM 192 CD1 PHE A 12 39.320 21.108 -18.660 1.00 0.00 C ATOM 193 CD2 PHE A 12 38.113 23.014 -17.860 1.00 0.00 C ATOM 194 CE1 PHE A 12 40.508 21.788 -18.469 1.00 0.00 C ATOM 195 CE2 PHE A 12 39.303 23.678 -17.649 1.00 0.00 C ATOM 196 CZ PHE A 12 40.499 23.067 -17.951 1.00 0.00 C ATOM 0 H PHE A 12 34.992 22.629 -19.098 1.00 0.00 H new ATOM 0 HA PHE A 12 36.707 20.600 -20.428 1.00 0.00 H new ATOM 0 HB2 PHE A 12 36.156 21.294 -17.555 1.00 0.00 H new ATOM 0 HB3 PHE A 12 37.048 19.869 -18.048 1.00 0.00 H new ATOM 0 HD1 PHE A 12 39.333 20.105 -19.060 1.00 0.00 H new ATOM 0 HD2 PHE A 12 37.178 23.512 -17.651 1.00 0.00 H new ATOM 0 HE1 PHE A 12 41.446 21.317 -18.726 1.00 0.00 H new ATOM 0 HE2 PHE A 12 39.297 24.680 -17.246 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.430 23.588 -17.783 1.00 0.00 H new ATOM 206 N ARG A 13 34.847 18.770 -20.442 1.00 0.00 N ATOM 207 CA ARG A 13 33.682 17.845 -20.602 1.00 0.00 C ATOM 208 C ARG A 13 34.233 16.391 -20.639 1.00 0.00 C ATOM 209 O ARG A 13 35.023 16.079 -21.538 1.00 0.00 O ATOM 210 CB ARG A 13 32.782 18.147 -21.847 1.00 0.00 C ATOM 211 CG ARG A 13 32.353 19.590 -22.229 1.00 0.00 C ATOM 212 CD ARG A 13 31.546 19.758 -23.538 1.00 0.00 C ATOM 213 NE ARG A 13 30.141 19.263 -23.478 1.00 0.00 N ATOM 214 CZ ARG A 13 29.266 19.197 -24.514 1.00 0.00 C ATOM 215 NH1 ARG A 13 29.511 19.566 -25.780 1.00 0.00 N ATOM 216 NH2 ARG A 13 28.062 18.724 -24.251 1.00 0.00 N ATOM 0 H ARG A 13 35.622 18.576 -21.076 1.00 0.00 H new ATOM 0 HA ARG A 13 33.016 17.993 -19.752 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.298 17.734 -22.714 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.865 17.572 -21.718 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.759 19.995 -21.410 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.252 20.202 -22.304 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.532 20.814 -23.806 1.00 0.00 H new ATOM 0 HD3 ARG A 13 32.067 19.233 -24.339 1.00 0.00 H new ATOM 0 HE ARG A 13 29.804 18.943 -22.570 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.426 19.937 -26.035 1.00 0.00 H new ATOM 0 HH12 ARG A 13 28.782 19.476 -26.488 1.00 0.00 H new ATOM 0 HH21 ARG A 13 27.826 18.429 -23.304 1.00 0.00 H new ATOM 0 HH22 ARG A 13 27.368 18.654 -24.995 1.00 0.00 H new ATOM 230 N GLY A 14 33.812 15.538 -19.676 1.00 0.00 N ATOM 231 CA GLY A 14 34.234 14.111 -19.591 1.00 0.00 C ATOM 232 C GLY A 14 33.319 13.180 -18.697 1.00 0.00 C ATOM 233 O GLY A 14 32.250 13.693 -18.351 1.00 0.00 O ATOM 0 H GLY A 14 33.170 15.815 -18.934 1.00 0.00 H new ATOM 0 HA2 GLY A 14 34.265 13.699 -20.600 1.00 0.00 H new ATOM 0 HA3 GLY A 14 35.251 14.074 -19.200 1.00 0.00 H new ATOM 237 N PRO A 15 33.598 11.877 -18.287 1.00 0.00 N ATOM 238 CA PRO A 15 32.624 11.051 -17.506 1.00 0.00 C ATOM 239 C PRO A 15 32.706 11.258 -15.952 1.00 0.00 C ATOM 240 O PRO A 15 33.724 11.741 -15.444 1.00 0.00 O ATOM 241 CB PRO A 15 32.951 9.627 -17.993 1.00 0.00 C ATOM 242 CG PRO A 15 34.450 9.618 -18.247 1.00 0.00 C ATOM 243 CD PRO A 15 34.728 11.028 -18.767 1.00 0.00 C ATOM 0 HA PRO A 15 31.583 11.325 -17.679 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.675 8.884 -17.245 1.00 0.00 H new ATOM 0 HB3 PRO A 15 32.398 9.386 -18.901 1.00 0.00 H new ATOM 0 HG2 PRO A 15 35.011 9.407 -17.336 1.00 0.00 H new ATOM 0 HG3 PRO A 15 34.730 8.858 -18.977 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.682 11.400 -18.393 1.00 0.00 H new ATOM 0 HD3 PRO A 15 34.787 11.037 -19.855 1.00 0.00 H new ATOM 251 N GLY A 16 31.626 10.867 -15.236 1.00 0.00 N ATOM 252 CA GLY A 16 31.538 10.937 -13.761 1.00 0.00 C ATOM 253 C GLY A 16 31.001 12.307 -13.330 1.00 0.00 C ATOM 254 O GLY A 16 31.669 13.303 -13.616 1.00 0.00 O ATOM 0 H GLY A 16 30.784 10.491 -15.672 1.00 0.00 H new ATOM 0 HA2 GLY A 16 30.884 10.148 -13.390 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.521 10.768 -13.322 1.00 0.00 H new ATOM 258 N CYS A 17 29.830 12.337 -12.663 1.00 0.00 N ATOM 259 CA CYS A 17 29.167 13.600 -12.230 1.00 0.00 C ATOM 260 C CYS A 17 29.388 13.944 -10.694 1.00 0.00 C ATOM 261 O CYS A 17 28.465 13.669 -9.911 1.00 0.00 O ATOM 262 CB CYS A 17 27.690 13.571 -12.663 1.00 0.00 C ATOM 263 SG CYS A 17 27.491 13.553 -14.443 1.00 0.00 S ATOM 0 H CYS A 17 29.313 11.496 -12.407 1.00 0.00 H new ATOM 0 HA CYS A 17 29.650 14.435 -12.737 1.00 0.00 H new ATOM 0 HB2 CYS A 17 27.209 12.690 -12.239 1.00 0.00 H new ATOM 0 HB3 CYS A 17 27.178 14.442 -12.253 1.00 0.00 H new ATOM 268 N PRO A 18 30.509 14.599 -10.202 1.00 0.00 N ATOM 269 CA PRO A 18 30.593 15.141 -8.815 1.00 0.00 C ATOM 270 C PRO A 18 29.962 16.575 -8.673 1.00 0.00 C ATOM 271 O PRO A 18 29.615 17.203 -9.681 1.00 0.00 O ATOM 272 CB PRO A 18 32.120 15.067 -8.584 1.00 0.00 C ATOM 273 CG PRO A 18 32.803 15.321 -9.930 1.00 0.00 C ATOM 274 CD PRO A 18 31.792 14.782 -10.936 1.00 0.00 C ATOM 0 HA PRO A 18 30.017 14.598 -8.066 1.00 0.00 H new ATOM 0 HB2 PRO A 18 32.433 15.809 -7.850 1.00 0.00 H new ATOM 0 HB3 PRO A 18 32.401 14.090 -8.190 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.003 16.381 -10.087 1.00 0.00 H new ATOM 0 HG3 PRO A 18 33.759 14.802 -10.001 1.00 0.00 H new ATOM 0 HD2 PRO A 18 31.666 15.476 -11.767 1.00 0.00 H new ATOM 0 HD3 PRO A 18 32.134 13.837 -11.359 1.00 0.00 H new ATOM 282 N THR A 19 29.834 17.072 -7.421 1.00 0.00 N ATOM 283 CA THR A 19 29.528 18.515 -7.133 1.00 0.00 C ATOM 284 C THR A 19 30.888 19.259 -6.911 1.00 0.00 C ATOM 285 O THR A 19 31.872 18.673 -6.438 1.00 0.00 O ATOM 286 CB THR A 19 28.420 18.775 -6.070 1.00 0.00 C ATOM 287 OG1 THR A 19 28.264 20.181 -5.938 1.00 0.00 O ATOM 288 CG2 THR A 19 28.573 18.209 -4.650 1.00 0.00 C ATOM 0 H THR A 19 29.936 16.501 -6.582 1.00 0.00 H new ATOM 0 HA THR A 19 29.033 18.951 -8.001 1.00 0.00 H new ATOM 0 HB THR A 19 27.571 18.225 -6.475 1.00 0.00 H new ATOM 0 HG1 THR A 19 27.569 20.372 -5.274 1.00 0.00 H new ATOM 0 HG21 THR A 19 27.707 18.491 -4.051 1.00 0.00 H new ATOM 0 HG22 THR A 19 28.644 17.122 -4.697 1.00 0.00 H new ATOM 0 HG23 THR A 19 29.477 18.612 -4.193 1.00 0.00 H new ATOM 296 N VAL A 20 30.909 20.561 -7.270 1.00 0.00 N ATOM 297 CA VAL A 20 32.183 21.359 -7.431 1.00 0.00 C ATOM 298 C VAL A 20 32.060 22.792 -6.790 1.00 0.00 C ATOM 299 O VAL A 20 30.959 23.335 -6.659 1.00 0.00 O ATOM 300 CB VAL A 20 32.721 21.364 -8.940 1.00 0.00 C ATOM 301 CG1 VAL A 20 33.249 19.986 -9.434 1.00 0.00 C ATOM 302 CG2 VAL A 20 31.795 22.009 -10.011 1.00 0.00 C ATOM 0 H VAL A 20 30.064 21.100 -7.459 1.00 0.00 H new ATOM 0 HA VAL A 20 32.960 20.847 -6.862 1.00 0.00 H new ATOM 0 HB VAL A 20 33.569 22.043 -8.848 1.00 0.00 H new ATOM 0 HG11 VAL A 20 33.594 20.077 -10.464 1.00 0.00 H new ATOM 0 HG12 VAL A 20 34.076 19.665 -8.801 1.00 0.00 H new ATOM 0 HG13 VAL A 20 32.447 19.250 -9.383 1.00 0.00 H new ATOM 0 HG21 VAL A 20 32.273 21.949 -10.989 1.00 0.00 H new ATOM 0 HG22 VAL A 20 30.844 21.476 -10.038 1.00 0.00 H new ATOM 0 HG23 VAL A 20 31.618 23.054 -9.757 1.00 0.00 H new ATOM 312 N LYS A 21 33.233 23.381 -6.441 1.00 0.00 N ATOM 313 CA LYS A 21 33.483 24.797 -6.018 1.00 0.00 C ATOM 314 C LYS A 21 32.332 25.883 -6.102 1.00 0.00 C ATOM 315 O LYS A 21 31.655 25.794 -7.133 1.00 0.00 O ATOM 316 CB LYS A 21 34.694 25.408 -6.826 1.00 0.00 C ATOM 317 CG LYS A 21 36.071 24.700 -7.021 1.00 0.00 C ATOM 318 CD LYS A 21 36.926 24.491 -5.754 1.00 0.00 C ATOM 319 CE LYS A 21 38.311 23.841 -5.956 1.00 0.00 C ATOM 320 NZ LYS A 21 38.265 22.374 -6.130 1.00 0.00 N ATOM 0 H LYS A 21 34.099 22.843 -6.446 1.00 0.00 H new ATOM 0 HA LYS A 21 33.642 24.636 -4.952 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.316 25.615 -7.827 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.912 26.370 -6.363 1.00 0.00 H new ATOM 0 HG2 LYS A 21 35.892 23.726 -7.475 1.00 0.00 H new ATOM 0 HG3 LYS A 21 36.655 25.282 -7.734 1.00 0.00 H new ATOM 0 HD2 LYS A 21 37.071 25.460 -5.277 1.00 0.00 H new ATOM 0 HD3 LYS A 21 36.358 23.874 -5.057 1.00 0.00 H new ATOM 0 HE2 LYS A 21 38.786 24.286 -6.830 1.00 0.00 H new ATOM 0 HE3 LYS A 21 38.940 24.076 -5.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 39.230 22.009 -6.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 37.841 21.938 -5.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 37.692 22.141 -6.966 1.00 0.00 H new ATOM 334 N PRO A 22 32.121 26.941 -5.217 1.00 0.00 N ATOM 335 CA PRO A 22 31.174 28.056 -5.501 1.00 0.00 C ATOM 336 C PRO A 22 31.803 29.016 -6.561 1.00 0.00 C ATOM 337 O PRO A 22 32.858 29.602 -6.291 1.00 0.00 O ATOM 338 CB PRO A 22 30.939 28.681 -4.116 1.00 0.00 C ATOM 339 CG PRO A 22 32.187 28.389 -3.282 1.00 0.00 C ATOM 340 CD PRO A 22 32.698 27.068 -3.848 1.00 0.00 C ATOM 0 HA PRO A 22 30.223 27.763 -5.945 1.00 0.00 H new ATOM 0 HB2 PRO A 22 30.773 29.755 -4.200 1.00 0.00 H new ATOM 0 HB3 PRO A 22 30.052 28.257 -3.646 1.00 0.00 H new ATOM 0 HG2 PRO A 22 32.929 29.181 -3.381 1.00 0.00 H new ATOM 0 HG3 PRO A 22 31.950 28.305 -2.221 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.787 27.057 -3.884 1.00 0.00 H new ATOM 0 HD3 PRO A 22 32.391 26.232 -3.219 1.00 0.00 H new ATOM 358 N VAL A 24 32.336 27.604 -10.119 1.00 0.00 N ATOM 359 CA VAL A 24 32.271 26.499 -11.134 1.00 0.00 C ATOM 360 C VAL A 24 30.893 25.787 -10.871 1.00 0.00 C ATOM 361 O VAL A 24 30.658 25.315 -9.751 1.00 0.00 O ATOM 362 CB VAL A 24 33.496 25.497 -11.041 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.481 24.364 -12.118 1.00 0.00 C ATOM 364 CG2 VAL A 24 34.929 26.115 -11.058 1.00 0.00 C ATOM 0 HA VAL A 24 32.338 26.892 -12.149 1.00 0.00 H new ATOM 0 HB VAL A 24 33.317 25.098 -10.043 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.353 23.723 -11.984 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.574 23.770 -12.009 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.506 24.808 -13.113 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.670 25.318 -10.988 1.00 0.00 H new ATOM 0 HG22 VAL A 24 35.076 26.667 -11.986 1.00 0.00 H new ATOM 0 HG23 VAL A 24 35.043 26.792 -10.211 1.00 0.00 H new ATOM 374 N THR A 25 30.034 25.733 -11.906 1.00 0.00 N ATOM 375 CA THR A 25 28.694 25.139 -11.841 1.00 0.00 C ATOM 376 C THR A 25 28.688 24.137 -13.029 1.00 0.00 C ATOM 377 O THR A 25 28.572 24.487 -14.210 1.00 0.00 O ATOM 378 CB THR A 25 27.559 26.179 -11.982 1.00 0.00 C ATOM 379 OG1 THR A 25 27.770 26.999 -13.126 1.00 0.00 O ATOM 380 CG2 THR A 25 27.256 27.081 -10.769 1.00 0.00 C ATOM 0 H THR A 25 30.260 26.109 -12.827 1.00 0.00 H new ATOM 0 HA THR A 25 28.506 24.674 -10.874 1.00 0.00 H new ATOM 0 HB THR A 25 26.675 25.549 -12.078 1.00 0.00 H new ATOM 0 HG1 THR A 25 28.106 26.450 -13.865 1.00 0.00 H new ATOM 0 HG21 THR A 25 26.438 27.758 -11.015 1.00 0.00 H new ATOM 0 HG22 THR A 25 26.972 26.463 -9.918 1.00 0.00 H new ATOM 0 HG23 THR A 25 28.144 27.661 -10.516 1.00 0.00 H new ATOM 388 N ILE A 26 28.751 22.872 -12.619 1.00 0.00 N ATOM 389 CA ILE A 26 28.721 21.645 -13.461 1.00 0.00 C ATOM 390 C ILE A 26 27.357 21.441 -14.217 1.00 0.00 C ATOM 391 O ILE A 26 26.344 22.047 -13.844 1.00 0.00 O ATOM 392 CB ILE A 26 29.202 20.481 -12.474 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.885 19.256 -13.186 1.00 0.00 C ATOM 394 CG2 ILE A 26 28.160 19.946 -11.411 1.00 0.00 C ATOM 395 CD1 ILE A 26 31.113 18.701 -12.413 1.00 0.00 C ATOM 0 H ILE A 26 28.830 22.646 -11.628 1.00 0.00 H new ATOM 0 HA ILE A 26 29.390 21.685 -14.320 1.00 0.00 H new ATOM 0 HB ILE A 26 29.950 21.036 -11.908 1.00 0.00 H new ATOM 0 HG12 ILE A 26 29.151 18.460 -13.307 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.199 19.555 -14.186 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.622 19.161 -10.812 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.851 20.764 -10.761 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.288 19.543 -11.927 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.536 17.858 -12.959 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.865 19.484 -12.315 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.801 18.371 -11.422 1.00 0.00 H new ATOM 407 N ARG A 27 27.367 20.581 -15.256 1.00 0.00 N ATOM 408 CA ARG A 27 26.155 20.097 -15.946 1.00 0.00 C ATOM 409 C ARG A 27 26.463 18.611 -16.179 1.00 0.00 C ATOM 410 O ARG A 27 27.364 18.215 -16.917 1.00 0.00 O ATOM 411 CB ARG A 27 25.889 20.853 -17.255 1.00 0.00 C ATOM 412 CG ARG A 27 24.671 20.479 -18.110 1.00 0.00 C ATOM 413 CD ARG A 27 24.420 21.313 -19.381 1.00 0.00 C ATOM 414 NE ARG A 27 23.748 22.615 -19.107 1.00 0.00 N ATOM 415 CZ ARG A 27 23.318 23.510 -20.033 1.00 0.00 C ATOM 416 NH1 ARG A 27 23.422 23.382 -21.364 1.00 0.00 N ATOM 417 NH2 ARG A 27 22.744 24.610 -19.582 1.00 0.00 N ATOM 0 H ARG A 27 28.229 20.198 -15.644 1.00 0.00 H new ATOM 0 HA ARG A 27 25.244 20.255 -15.369 1.00 0.00 H new ATOM 0 HB2 ARG A 27 25.803 21.911 -17.009 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.774 20.743 -17.882 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.774 19.435 -18.406 1.00 0.00 H new ATOM 0 HG3 ARG A 27 23.783 20.546 -17.481 1.00 0.00 H new ATOM 0 HD2 ARG A 27 25.372 21.500 -19.878 1.00 0.00 H new ATOM 0 HD3 ARG A 27 23.808 20.734 -20.072 1.00 0.00 H new ATOM 0 HE ARG A 27 23.596 22.857 -18.128 1.00 0.00 H new ATOM 0 HH11 ARG A 27 23.858 22.551 -21.764 1.00 0.00 H new ATOM 0 HH12 ARG A 27 23.065 24.116 -21.976 1.00 0.00 H new ATOM 0 HH21 ARG A 27 22.641 24.756 -18.578 1.00 0.00 H new ATOM 0 HH22 ARG A 27 22.404 25.313 -20.238 1.00 0.00 H new ATOM 431 N CYS A 28 25.594 17.849 -15.562 1.00 0.00 N ATOM 432 CA CYS A 28 25.478 16.392 -15.796 1.00 0.00 C ATOM 433 C CYS A 28 24.275 16.168 -16.737 1.00 0.00 C ATOM 434 O CYS A 28 23.179 16.674 -16.458 1.00 0.00 O ATOM 435 CB CYS A 28 25.291 15.651 -14.473 1.00 0.00 C ATOM 436 SG CYS A 28 25.552 13.898 -14.757 1.00 0.00 S ATOM 0 H CYS A 28 24.932 18.206 -14.873 1.00 0.00 H new ATOM 0 HA CYS A 28 26.387 16.001 -16.253 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.995 16.023 -13.728 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.289 15.826 -14.080 1.00 0.00 H new ATOM 441 N GLU A 29 24.476 15.407 -17.837 1.00 0.00 N ATOM 442 CA GLU A 29 23.494 15.295 -18.963 1.00 0.00 C ATOM 443 C GLU A 29 22.083 14.778 -18.567 1.00 0.00 C ATOM 444 O GLU A 29 21.992 13.703 -17.935 1.00 0.00 O ATOM 445 CB GLU A 29 24.077 14.605 -20.227 1.00 0.00 C ATOM 446 CG GLU A 29 24.405 13.102 -20.170 1.00 0.00 C ATOM 447 CD GLU A 29 24.815 12.474 -21.501 1.00 0.00 C ATOM 448 OE1 GLU A 29 24.070 12.601 -22.499 1.00 0.00 O ATOM 449 OE2 GLU A 29 25.878 11.819 -21.546 1.00 0.00 O ATOM 450 OXT GLU A 29 21.082 15.452 -18.891 1.00 0.00 O ATOM 0 H GLU A 29 25.319 14.850 -17.978 1.00 0.00 H new ATOM 0 HA GLU A 29 23.313 16.331 -19.248 1.00 0.00 H new ATOM 0 HB2 GLU A 29 23.369 14.757 -21.042 1.00 0.00 H new ATOM 0 HB3 GLU A 29 24.992 15.132 -20.498 1.00 0.00 H new ATOM 0 HG2 GLU A 29 25.210 12.949 -19.451 1.00 0.00 H new ATOM 0 HG3 GLU A 29 23.533 12.570 -19.789 1.00 0.00 H new