USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 205 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -123:sc= 0.535 (180deg=0) USER MOD Single : A 5 MET CE :methyl -118:sc= -0.0022 (180deg=-0.456) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 81:sc= 0.514 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= -0.0143 X(o=-0.014,f=-0.31) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -114:sc= 0 (180deg=-0.0355) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -2.622 3.625 15.093 1.00 0.00 N ATOM 2 CA MET A 1 -2.013 2.283 15.376 1.00 0.00 C ATOM 3 C MET A 1 -2.819 1.554 16.465 1.00 0.00 C ATOM 4 O MET A 1 -2.448 1.541 17.628 1.00 0.00 O ATOM 5 CB MET A 1 -0.570 2.546 15.835 1.00 0.00 C ATOM 6 CG MET A 1 0.263 1.269 15.682 1.00 0.00 C ATOM 7 SD MET A 1 2.022 1.674 15.833 1.00 0.00 S ATOM 8 CE MET A 1 2.198 1.313 17.598 1.00 0.00 C ATOM 0 H1 MET A 1 -2.862 3.692 14.083 1.00 0.00 H new ATOM 0 H2 MET A 1 -3.485 3.742 15.662 1.00 0.00 H new ATOM 0 H3 MET A 1 -1.942 4.373 15.338 1.00 0.00 H new ATOM 0 HA MET A 1 -2.023 1.644 14.493 1.00 0.00 H new ATOM 0 HB2 MET A 1 -0.131 3.350 15.244 1.00 0.00 H new ATOM 0 HB3 MET A 1 -0.563 2.874 16.875 1.00 0.00 H new ATOM 0 HG2 MET A 1 -0.021 0.543 16.444 1.00 0.00 H new ATOM 0 HG3 MET A 1 0.067 0.808 14.714 1.00 0.00 H new ATOM 0 HE1 MET A 1 3.227 1.499 17.907 1.00 0.00 H new ATOM 0 HE2 MET A 1 1.526 1.954 18.169 1.00 0.00 H new ATOM 0 HE3 MET A 1 1.947 0.268 17.782 1.00 0.00 H new ATOM 20 N ASP A 2 -3.924 0.953 16.085 1.00 0.00 N ATOM 21 CA ASP A 2 -4.781 0.217 17.065 1.00 0.00 C ATOM 22 C ASP A 2 -5.640 -0.827 16.323 1.00 0.00 C ATOM 23 O ASP A 2 -5.229 -1.964 16.190 1.00 0.00 O ATOM 24 CB ASP A 2 -5.620 1.308 17.752 1.00 0.00 C ATOM 25 CG ASP A 2 -6.436 0.702 18.896 1.00 0.00 C ATOM 26 OD1 ASP A 2 -5.857 0.443 19.938 1.00 0.00 O ATOM 27 OD2 ASP A 2 -7.625 0.507 18.707 1.00 0.00 O ATOM 0 H ASP A 2 -4.270 0.943 15.126 1.00 0.00 H new ATOM 0 HA ASP A 2 -4.213 -0.346 17.805 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -4.967 2.092 18.136 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -6.287 1.775 17.027 1.00 0.00 H new ATOM 32 N ARG A 3 -6.808 -0.465 15.834 1.00 0.00 N ATOM 33 CA ARG A 3 -7.672 -1.450 15.096 1.00 0.00 C ATOM 34 C ARG A 3 -7.192 -1.586 13.641 1.00 0.00 C ATOM 35 O ARG A 3 -7.298 -2.644 13.047 1.00 0.00 O ATOM 36 CB ARG A 3 -9.094 -0.880 15.145 1.00 0.00 C ATOM 37 CG ARG A 3 -9.673 -1.045 16.555 1.00 0.00 C ATOM 38 CD ARG A 3 -11.056 -1.701 16.485 1.00 0.00 C ATOM 39 NE ARG A 3 -11.440 -1.942 17.906 1.00 0.00 N ATOM 40 CZ ARG A 3 -12.470 -1.325 18.423 1.00 0.00 C ATOM 41 NH1 ARG A 3 -13.664 -1.854 18.325 1.00 0.00 N ATOM 42 NH2 ARG A 3 -12.300 -0.182 19.039 1.00 0.00 N ATOM 0 H ARG A 3 -7.201 0.473 15.915 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.628 -2.443 15.544 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -9.082 0.174 14.868 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -9.726 -1.393 14.420 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.004 -1.654 17.162 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.748 -0.072 17.042 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -11.776 -1.052 15.986 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -11.023 -2.633 15.921 1.00 0.00 H new ATOM 0 HE ARG A 3 -10.897 -2.590 18.476 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -13.789 -2.746 17.846 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -14.469 -1.374 18.728 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.367 0.223 19.114 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.101 0.303 19.444 1.00 0.00 H new ATOM 56 N GLU A 4 -6.666 -0.518 13.079 1.00 0.00 N ATOM 57 CA GLU A 4 -6.159 -0.532 11.662 1.00 0.00 C ATOM 58 C GLU A 4 -5.126 -1.651 11.425 1.00 0.00 C ATOM 59 O GLU A 4 -5.005 -2.135 10.319 1.00 0.00 O ATOM 60 CB GLU A 4 -5.523 0.846 11.420 1.00 0.00 C ATOM 61 CG GLU A 4 -4.530 1.190 12.544 1.00 0.00 C ATOM 62 CD GLU A 4 -3.267 1.826 11.960 1.00 0.00 C ATOM 63 OE1 GLU A 4 -2.537 1.132 11.269 1.00 0.00 O ATOM 64 OE2 GLU A 4 -3.053 2.996 12.223 1.00 0.00 O ATOM 0 H GLU A 4 -6.565 0.380 13.552 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.978 -0.729 10.971 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.009 0.851 10.459 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.301 1.608 11.369 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.996 1.874 13.253 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.269 0.288 13.097 1.00 0.00 H new ATOM 71 N MET A 5 -4.390 -2.064 12.439 1.00 0.00 N ATOM 72 CA MET A 5 -3.377 -3.157 12.253 1.00 0.00 C ATOM 73 C MET A 5 -4.082 -4.468 11.869 1.00 0.00 C ATOM 74 O MET A 5 -3.576 -5.236 11.069 1.00 0.00 O ATOM 75 CB MET A 5 -2.659 -3.301 13.600 1.00 0.00 C ATOM 76 CG MET A 5 -1.524 -2.275 13.695 1.00 0.00 C ATOM 77 SD MET A 5 0.067 -3.138 13.749 1.00 0.00 S ATOM 78 CE MET A 5 1.113 -1.742 13.271 1.00 0.00 C ATOM 0 H MET A 5 -4.449 -1.690 13.386 1.00 0.00 H new ATOM 0 HA MET A 5 -2.672 -2.925 11.455 1.00 0.00 H new ATOM 0 HB2 MET A 5 -3.365 -3.152 14.417 1.00 0.00 H new ATOM 0 HB3 MET A 5 -2.259 -4.310 13.704 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.556 -1.602 12.839 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.648 -1.662 14.588 1.00 0.00 H new ATOM 0 HE1 MET A 5 1.619 -1.971 12.333 1.00 0.00 H new ATOM 0 HE2 MET A 5 0.496 -0.853 13.142 1.00 0.00 H new ATOM 0 HE3 MET A 5 1.855 -1.560 14.049 1.00 0.00 H new ATOM 88 N ALA A 6 -5.250 -4.715 12.422 1.00 0.00 N ATOM 89 CA ALA A 6 -6.013 -5.960 12.091 1.00 0.00 C ATOM 90 C ALA A 6 -6.573 -5.838 10.667 1.00 0.00 C ATOM 91 O ALA A 6 -6.540 -6.781 9.899 1.00 0.00 O ATOM 92 CB ALA A 6 -7.145 -6.045 13.118 1.00 0.00 C ATOM 0 H ALA A 6 -5.709 -4.100 13.094 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.391 -6.854 12.128 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.742 -6.937 12.929 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -6.723 -6.097 14.122 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -7.778 -5.161 13.036 1.00 0.00 H new ATOM 98 N ALA A 7 -7.073 -4.672 10.314 1.00 0.00 N ATOM 99 CA ALA A 7 -7.629 -4.455 8.937 1.00 0.00 C ATOM 100 C ALA A 7 -6.502 -4.151 7.929 1.00 0.00 C ATOM 101 O ALA A 7 -6.750 -4.090 6.741 1.00 0.00 O ATOM 102 CB ALA A 7 -8.567 -3.252 9.063 1.00 0.00 C ATOM 0 H ALA A 7 -7.119 -3.857 10.926 1.00 0.00 H new ATOM 0 HA ALA A 7 -8.146 -5.342 8.571 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.012 -3.034 8.092 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -9.356 -3.479 9.780 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -8.003 -2.385 9.407 1.00 0.00 H new ATOM 108 N SER A 8 -5.278 -3.957 8.394 1.00 0.00 N ATOM 109 CA SER A 8 -4.113 -3.653 7.501 1.00 0.00 C ATOM 110 C SER A 8 -4.375 -2.390 6.665 1.00 0.00 C ATOM 111 O SER A 8 -4.320 -2.419 5.449 1.00 0.00 O ATOM 112 CB SER A 8 -3.917 -4.900 6.628 1.00 0.00 C ATOM 113 OG SER A 8 -3.697 -6.023 7.476 1.00 0.00 O ATOM 0 H SER A 8 -5.040 -4.000 9.385 1.00 0.00 H new ATOM 0 HA SER A 8 -3.209 -3.439 8.071 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.795 -5.065 6.003 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.069 -4.762 5.957 1.00 0.00 H new ATOM 0 HG SER A 8 -3.572 -6.826 6.929 1.00 0.00 H new ATOM 119 N ALA A 9 -4.652 -1.285 7.332 1.00 0.00 N ATOM 120 CA ALA A 9 -4.926 0.028 6.650 1.00 0.00 C ATOM 121 C ALA A 9 -5.811 -0.150 5.401 1.00 0.00 C ATOM 122 O ALA A 9 -5.418 0.163 4.290 1.00 0.00 O ATOM 123 CB ALA A 9 -3.544 0.586 6.296 1.00 0.00 C ATOM 0 H ALA A 9 -4.700 -1.240 8.350 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.483 0.710 7.293 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.657 1.547 5.793 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.961 0.720 7.207 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.029 -0.111 5.635 1.00 0.00 H new ATOM 129 N GLY A 10 -7.005 -0.659 5.591 1.00 0.00 N ATOM 130 CA GLY A 10 -7.943 -0.879 4.443 1.00 0.00 C ATOM 131 C GLY A 10 -7.494 -2.080 3.594 1.00 0.00 C ATOM 132 O GLY A 10 -7.866 -2.187 2.441 1.00 0.00 O ATOM 0 H GLY A 10 -7.374 -0.934 6.501 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.952 -1.051 4.819 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.982 0.016 3.823 1.00 0.00 H new ATOM 136 N GLY A 11 -6.703 -2.974 4.154 1.00 0.00 N ATOM 137 CA GLY A 11 -6.212 -4.172 3.407 1.00 0.00 C ATOM 138 C GLY A 11 -5.473 -3.751 2.130 1.00 0.00 C ATOM 139 O GLY A 11 -5.578 -4.411 1.114 1.00 0.00 O ATOM 0 H GLY A 11 -6.374 -2.917 5.118 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.546 -4.755 4.043 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.053 -4.816 3.151 1.00 0.00 H new ATOM 143 N ALA A 12 -4.733 -2.661 2.177 1.00 0.00 N ATOM 144 CA ALA A 12 -3.983 -2.187 0.969 1.00 0.00 C ATOM 145 C ALA A 12 -2.883 -1.196 1.378 1.00 0.00 C ATOM 146 O ALA A 12 -1.718 -1.428 1.119 1.00 0.00 O ATOM 147 CB ALA A 12 -5.026 -1.504 0.079 1.00 0.00 C ATOM 0 H ALA A 12 -4.618 -2.079 3.007 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.490 -3.008 0.448 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.545 -1.132 -0.826 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.800 -2.222 -0.191 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.476 -0.671 0.619 1.00 0.00 H new ATOM 153 N VAL A 13 -3.249 -0.100 2.013 1.00 0.00 N ATOM 154 CA VAL A 13 -2.234 0.924 2.450 1.00 0.00 C ATOM 155 C VAL A 13 -1.145 0.266 3.323 1.00 0.00 C ATOM 156 O VAL A 13 -0.002 0.684 3.303 1.00 0.00 O ATOM 157 CB VAL A 13 -3.026 1.987 3.232 1.00 0.00 C ATOM 158 CG1 VAL A 13 -2.079 3.033 3.829 1.00 0.00 C ATOM 159 CG2 VAL A 13 -4.008 2.701 2.292 1.00 0.00 C ATOM 0 H VAL A 13 -4.214 0.131 2.249 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.713 1.372 1.604 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.567 1.485 4.034 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.657 3.776 4.378 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.379 2.545 4.507 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.526 3.523 3.027 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.566 3.452 2.851 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.455 3.184 1.487 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.702 1.974 1.870 1.00 0.00 H new ATOM 169 N PHE A 14 -1.491 -0.759 4.072 1.00 0.00 N ATOM 170 CA PHE A 14 -0.481 -1.457 4.935 1.00 0.00 C ATOM 171 C PHE A 14 0.491 -2.249 4.048 1.00 0.00 C ATOM 172 O PHE A 14 1.689 -2.234 4.271 1.00 0.00 O ATOM 173 CB PHE A 14 -1.296 -2.397 5.828 1.00 0.00 C ATOM 174 CG PHE A 14 -0.589 -2.623 7.144 1.00 0.00 C ATOM 175 CD1 PHE A 14 0.428 -3.581 7.241 1.00 0.00 C ATOM 176 CD2 PHE A 14 -0.952 -1.874 8.269 1.00 0.00 C ATOM 177 CE1 PHE A 14 1.079 -3.790 8.463 1.00 0.00 C ATOM 178 CE2 PHE A 14 -0.303 -2.083 9.491 1.00 0.00 C ATOM 179 CZ PHE A 14 0.713 -3.041 9.588 1.00 0.00 C ATOM 0 H PHE A 14 -2.435 -1.143 4.122 1.00 0.00 H new ATOM 0 HA PHE A 14 0.116 -0.764 5.529 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.284 -1.972 6.007 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.446 -3.350 5.321 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.710 -4.159 6.373 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.734 -1.133 8.194 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.863 -4.529 8.538 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.586 -1.506 10.359 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.215 -3.202 10.531 1.00 0.00 H new ATOM 189 N VAL A 15 -0.024 -2.930 3.043 1.00 0.00 N ATOM 190 CA VAL A 15 0.847 -3.730 2.113 1.00 0.00 C ATOM 191 C VAL A 15 1.885 -2.800 1.465 1.00 0.00 C ATOM 192 O VAL A 15 3.052 -3.137 1.377 1.00 0.00 O ATOM 193 CB VAL A 15 -0.087 -4.329 1.042 1.00 0.00 C ATOM 194 CG1 VAL A 15 0.712 -5.227 0.092 1.00 0.00 C ATOM 195 CG2 VAL A 15 -1.187 -5.172 1.698 1.00 0.00 C ATOM 0 H VAL A 15 -1.020 -2.965 2.826 1.00 0.00 H new ATOM 0 HA VAL A 15 1.384 -4.520 2.638 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.538 -3.505 0.489 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.044 -5.646 -0.661 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.488 -4.639 -0.398 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.173 -6.036 0.658 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.836 -5.587 0.927 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.733 -5.984 2.265 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.775 -4.545 2.369 1.00 0.00 H new ATOM 205 N GLY A 16 1.464 -1.632 1.023 1.00 0.00 N ATOM 206 CA GLY A 16 2.407 -0.660 0.386 1.00 0.00 C ATOM 207 C GLY A 16 3.470 -0.226 1.406 1.00 0.00 C ATOM 208 O GLY A 16 4.629 -0.086 1.065 1.00 0.00 O ATOM 0 H GLY A 16 0.497 -1.312 1.079 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.885 -1.117 -0.480 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.859 0.210 0.025 1.00 0.00 H new ATOM 212 N LEU A 17 3.079 -0.022 2.647 1.00 0.00 N ATOM 213 CA LEU A 17 4.060 0.397 3.706 1.00 0.00 C ATOM 214 C LEU A 17 5.069 -0.732 3.970 1.00 0.00 C ATOM 215 O LEU A 17 6.251 -0.479 4.119 1.00 0.00 O ATOM 216 CB LEU A 17 3.226 0.688 4.966 1.00 0.00 C ATOM 217 CG LEU A 17 3.693 1.982 5.652 1.00 0.00 C ATOM 218 CD1 LEU A 17 5.179 1.893 6.016 1.00 0.00 C ATOM 219 CD2 LEU A 17 3.468 3.179 4.723 1.00 0.00 C ATOM 0 H LEU A 17 2.118 -0.128 2.972 1.00 0.00 H new ATOM 0 HA LEU A 17 4.632 1.273 3.402 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.173 0.775 4.697 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.309 -0.147 5.662 1.00 0.00 H new ATOM 0 HG LEU A 17 3.112 2.115 6.565 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.491 2.818 6.501 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.338 1.056 6.696 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.767 1.741 5.111 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.802 4.091 5.218 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.035 3.037 3.803 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.407 3.262 4.487 1.00 0.00 H new ATOM 231 N VAL A 18 4.615 -1.969 4.019 1.00 0.00 N ATOM 232 CA VAL A 18 5.551 -3.118 4.263 1.00 0.00 C ATOM 233 C VAL A 18 6.559 -3.195 3.105 1.00 0.00 C ATOM 234 O VAL A 18 7.730 -3.434 3.323 1.00 0.00 O ATOM 235 CB VAL A 18 4.679 -4.386 4.326 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.566 -5.637 4.339 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.833 -4.369 5.605 1.00 0.00 C ATOM 0 H VAL A 18 3.636 -2.230 3.900 1.00 0.00 H new ATOM 0 HA VAL A 18 6.115 -3.003 5.188 1.00 0.00 H new ATOM 0 HB VAL A 18 4.031 -4.406 3.450 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.939 -6.527 4.384 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.170 -5.664 3.432 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.220 -5.610 5.210 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.217 -5.268 5.646 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.489 -4.339 6.475 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.190 -3.489 5.604 1.00 0.00 H new ATOM 247 N LEU A 19 6.104 -2.981 1.887 1.00 0.00 N ATOM 248 CA LEU A 19 7.018 -3.023 0.699 1.00 0.00 C ATOM 249 C LEU A 19 8.106 -1.947 0.854 1.00 0.00 C ATOM 250 O LEU A 19 9.264 -2.184 0.559 1.00 0.00 O ATOM 251 CB LEU A 19 6.124 -2.729 -0.513 1.00 0.00 C ATOM 252 CG LEU A 19 6.914 -2.925 -1.812 1.00 0.00 C ATOM 253 CD1 LEU A 19 6.119 -3.814 -2.773 1.00 0.00 C ATOM 254 CD2 LEU A 19 7.164 -1.565 -2.473 1.00 0.00 C ATOM 0 H LEU A 19 5.129 -2.777 1.667 1.00 0.00 H new ATOM 0 HA LEU A 19 7.524 -3.982 0.591 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.256 -3.389 -0.503 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.748 -1.707 -0.458 1.00 0.00 H new ATOM 0 HG LEU A 19 7.867 -3.401 -1.581 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.685 -3.950 -3.695 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.942 -4.784 -2.309 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.164 -3.341 -3.000 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.726 -1.707 -3.396 1.00 0.00 H new ATOM 0 HD22 LEU A 19 6.210 -1.089 -2.698 1.00 0.00 H new ATOM 0 HD23 LEU A 19 7.735 -0.930 -1.795 1.00 0.00 H new ATOM 266 N LEU A 20 7.730 -0.778 1.327 1.00 0.00 N ATOM 267 CA LEU A 20 8.718 0.331 1.526 1.00 0.00 C ATOM 268 C LEU A 20 9.668 -0.028 2.681 1.00 0.00 C ATOM 269 O LEU A 20 10.868 0.158 2.585 1.00 0.00 O ATOM 270 CB LEU A 20 7.873 1.562 1.888 1.00 0.00 C ATOM 271 CG LEU A 20 8.671 2.846 1.627 1.00 0.00 C ATOM 272 CD1 LEU A 20 7.726 3.951 1.151 1.00 0.00 C ATOM 273 CD2 LEU A 20 9.359 3.296 2.921 1.00 0.00 C ATOM 0 H LEU A 20 6.771 -0.545 1.585 1.00 0.00 H new ATOM 0 HA LEU A 20 9.330 0.509 0.642 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.956 1.569 1.299 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.578 1.515 2.936 1.00 0.00 H new ATOM 0 HG LEU A 20 9.422 2.651 0.861 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.295 4.862 0.966 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.234 3.637 0.230 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.974 4.142 1.917 1.00 0.00 H new ATOM 0 HD21 LEU A 20 9.925 4.208 2.734 1.00 0.00 H new ATOM 0 HD22 LEU A 20 8.606 3.487 3.686 1.00 0.00 H new ATOM 0 HD23 LEU A 20 10.035 2.513 3.265 1.00 0.00 H new ATOM 285 N THR A 21 9.127 -0.544 3.764 1.00 0.00 N ATOM 286 CA THR A 21 9.963 -0.930 4.949 1.00 0.00 C ATOM 287 C THR A 21 10.739 -2.239 4.697 1.00 0.00 C ATOM 288 O THR A 21 11.624 -2.575 5.463 1.00 0.00 O ATOM 289 CB THR A 21 8.972 -1.099 6.115 1.00 0.00 C ATOM 290 OG1 THR A 21 8.198 0.085 6.263 1.00 0.00 O ATOM 291 CG2 THR A 21 9.727 -1.363 7.423 1.00 0.00 C ATOM 0 H THR A 21 8.128 -0.716 3.877 1.00 0.00 H new ATOM 0 HA THR A 21 10.717 -0.172 5.160 1.00 0.00 H new ATOM 0 HB THR A 21 8.321 -1.945 5.895 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.470 0.084 5.607 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.013 -1.480 8.238 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.318 -2.274 7.325 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.388 -0.523 7.638 1.00 0.00 H new ATOM 299 N LEU A 22 10.432 -2.977 3.648 1.00 0.00 N ATOM 300 CA LEU A 22 11.165 -4.252 3.372 1.00 0.00 C ATOM 301 C LEU A 22 12.197 -4.042 2.249 1.00 0.00 C ATOM 302 O LEU A 22 12.274 -4.822 1.318 1.00 0.00 O ATOM 303 CB LEU A 22 10.079 -5.260 2.966 1.00 0.00 C ATOM 304 CG LEU A 22 10.645 -6.687 3.000 1.00 0.00 C ATOM 305 CD1 LEU A 22 9.999 -7.477 4.140 1.00 0.00 C ATOM 306 CD2 LEU A 22 10.350 -7.383 1.667 1.00 0.00 C ATOM 0 H LEU A 22 9.703 -2.746 2.973 1.00 0.00 H new ATOM 0 HA LEU A 22 11.727 -4.607 4.236 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.228 -5.182 3.642 1.00 0.00 H new ATOM 0 HB3 LEU A 22 9.713 -5.029 1.965 1.00 0.00 H new ATOM 0 HG LEU A 22 11.722 -6.642 3.161 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.405 -8.488 4.158 1.00 0.00 H new ATOM 0 HD12 LEU A 22 10.210 -6.984 5.089 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.921 -7.522 3.986 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.751 -8.396 1.689 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.272 -7.423 1.508 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.816 -6.826 0.855 1.00 0.00 H new ATOM 318 N SER A 23 12.991 -2.991 2.346 1.00 0.00 N ATOM 319 CA SER A 23 14.046 -2.674 1.320 1.00 0.00 C ATOM 320 C SER A 23 13.435 -2.403 -0.070 1.00 0.00 C ATOM 321 O SER A 23 13.097 -3.328 -0.789 1.00 0.00 O ATOM 322 CB SER A 23 14.987 -3.889 1.287 1.00 0.00 C ATOM 323 OG SER A 23 16.338 -3.442 1.342 1.00 0.00 O ATOM 0 H SER A 23 12.948 -2.323 3.116 1.00 0.00 H new ATOM 0 HA SER A 23 14.581 -1.763 1.586 1.00 0.00 H new ATOM 0 HB2 SER A 23 14.776 -4.549 2.128 1.00 0.00 H new ATOM 0 HB3 SER A 23 14.820 -4.467 0.378 1.00 0.00 H new ATOM 0 HG SER A 23 16.940 -4.215 1.323 1.00 0.00 H new ATOM 329 N PRO A 24 13.316 -1.135 -0.416 1.00 0.00 N ATOM 330 CA PRO A 24 12.746 -0.745 -1.741 1.00 0.00 C ATOM 331 C PRO A 24 13.748 -1.040 -2.872 1.00 0.00 C ATOM 332 O PRO A 24 14.838 -1.530 -2.630 1.00 0.00 O ATOM 333 CB PRO A 24 12.501 0.758 -1.600 1.00 0.00 C ATOM 334 CG PRO A 24 13.462 1.211 -0.552 1.00 0.00 C ATOM 335 CD PRO A 24 13.691 0.049 0.376 1.00 0.00 C ATOM 0 HA PRO A 24 11.840 -1.296 -1.995 1.00 0.00 H new ATOM 0 HB2 PRO A 24 12.673 1.276 -2.543 1.00 0.00 H new ATOM 0 HB3 PRO A 24 11.472 0.964 -1.307 1.00 0.00 H new ATOM 0 HG2 PRO A 24 14.400 1.533 -1.004 1.00 0.00 H new ATOM 0 HG3 PRO A 24 13.061 2.065 -0.007 1.00 0.00 H new ATOM 0 HD2 PRO A 24 14.731 -0.002 0.699 1.00 0.00 H new ATOM 0 HD3 PRO A 24 13.082 0.134 1.276 1.00 0.00 H new ATOM 343 N HIS A 25 13.388 -0.750 -4.102 1.00 0.00 N ATOM 344 CA HIS A 25 14.315 -1.015 -5.254 1.00 0.00 C ATOM 345 C HIS A 25 14.193 0.074 -6.338 1.00 0.00 C ATOM 346 O HIS A 25 14.203 -0.216 -7.522 1.00 0.00 O ATOM 347 CB HIS A 25 13.923 -2.404 -5.794 1.00 0.00 C ATOM 348 CG HIS A 25 12.468 -2.446 -6.190 1.00 0.00 C ATOM 349 ND1 HIS A 25 11.469 -2.783 -5.293 1.00 0.00 N ATOM 350 CD2 HIS A 25 11.832 -2.192 -7.380 1.00 0.00 C ATOM 351 CE1 HIS A 25 10.296 -2.724 -5.948 1.00 0.00 C ATOM 352 NE2 HIS A 25 10.459 -2.368 -7.223 1.00 0.00 N ATOM 0 H HIS A 25 12.490 -0.340 -4.359 1.00 0.00 H new ATOM 0 HA HIS A 25 15.358 -0.995 -4.939 1.00 0.00 H new ATOM 0 HB2 HIS A 25 14.544 -2.651 -6.655 1.00 0.00 H new ATOM 0 HB3 HIS A 25 14.117 -3.161 -5.034 1.00 0.00 H new ATOM 0 HD2 HIS A 25 12.321 -1.900 -8.298 1.00 0.00 H new ATOM 0 HE1 HIS A 25 9.339 -2.939 -5.497 1.00 0.00 H new ATOM 0 HE2 HIS A 25 9.734 -2.250 -7.931 1.00 0.00 H new ATOM 360 N TYR A 26 14.084 1.324 -5.946 1.00 0.00 N ATOM 361 CA TYR A 26 13.968 2.430 -6.952 1.00 0.00 C ATOM 362 C TYR A 26 15.367 2.822 -7.443 1.00 0.00 C ATOM 363 O TYR A 26 16.180 3.318 -6.682 1.00 0.00 O ATOM 364 CB TYR A 26 13.286 3.596 -6.223 1.00 0.00 C ATOM 365 CG TYR A 26 11.808 3.308 -6.078 1.00 0.00 C ATOM 366 CD1 TYR A 26 11.339 2.600 -4.965 1.00 0.00 C ATOM 367 CD2 TYR A 26 10.908 3.750 -7.057 1.00 0.00 C ATOM 368 CE1 TYR A 26 9.973 2.332 -4.831 1.00 0.00 C ATOM 369 CE2 TYR A 26 9.542 3.481 -6.923 1.00 0.00 C ATOM 370 CZ TYR A 26 9.074 2.772 -5.809 1.00 0.00 C ATOM 371 OH TYR A 26 7.728 2.508 -5.676 1.00 0.00 O ATOM 0 H TYR A 26 14.070 1.625 -4.972 1.00 0.00 H new ATOM 0 HA TYR A 26 13.390 2.135 -7.828 1.00 0.00 H new ATOM 0 HB2 TYR A 26 13.737 3.738 -5.241 1.00 0.00 H new ATOM 0 HB3 TYR A 26 13.434 4.522 -6.779 1.00 0.00 H new ATOM 0 HD1 TYR A 26 12.032 2.261 -4.210 1.00 0.00 H new ATOM 0 HD2 TYR A 26 11.269 4.298 -7.915 1.00 0.00 H new ATOM 0 HE1 TYR A 26 9.612 1.785 -3.972 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.848 3.820 -7.678 1.00 0.00 H new ATOM 0 HH TYR A 26 7.244 2.884 -6.441 1.00 0.00 H new ATOM 381 N LYS A 27 15.650 2.595 -8.705 1.00 0.00 N ATOM 382 CA LYS A 27 16.995 2.940 -9.264 1.00 0.00 C ATOM 383 C LYS A 27 16.931 3.036 -10.798 1.00 0.00 C ATOM 384 O LYS A 27 17.162 4.119 -11.309 1.00 0.00 O ATOM 385 CB LYS A 27 17.911 1.792 -8.814 1.00 0.00 C ATOM 386 CG LYS A 27 19.372 2.112 -9.151 1.00 0.00 C ATOM 387 CD LYS A 27 19.835 1.267 -10.347 1.00 0.00 C ATOM 388 CE LYS A 27 19.871 -0.221 -9.973 1.00 0.00 C ATOM 389 NZ LYS A 27 21.155 -0.433 -9.241 1.00 0.00 N ATOM 390 OXT LYS A 27 16.655 2.030 -11.437 1.00 0.00 O ATOM 0 H LYS A 27 15.001 2.183 -9.375 1.00 0.00 H new ATOM 0 HA LYS A 27 17.358 3.907 -8.915 1.00 0.00 H new ATOM 0 HB2 LYS A 27 17.805 1.633 -7.741 1.00 0.00 H new ATOM 0 HB3 LYS A 27 17.612 0.866 -9.305 1.00 0.00 H new ATOM 0 HG2 LYS A 27 19.476 3.172 -9.383 1.00 0.00 H new ATOM 0 HG3 LYS A 27 20.005 1.911 -8.287 1.00 0.00 H new ATOM 0 HD2 LYS A 27 19.161 1.420 -11.190 1.00 0.00 H new ATOM 0 HD3 LYS A 27 20.825 1.591 -10.667 1.00 0.00 H new ATOM 0 HE2 LYS A 27 19.018 -0.487 -9.349 1.00 0.00 H new ATOM 0 HE3 LYS A 27 19.822 -0.848 -10.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 21.775 -1.053 -9.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 21.625 0.483 -9.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 20.961 -0.877 -8.321 1.00 0.00 H new TER 404 LYS A 27