USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=6 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 -162:sc= 0 (180deg=-0.00223) USER MOD Single : A 1 MET N :NH3+ 142:sc= 0.0657 (180deg=0) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 104:sc= 0.724 USER MOD Single : A 21 THR OG1 : rot 80:sc= 0.884 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= -0.0338 X(o=-0.034,f=-0.16) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -7.189 -17.239 0.191 1.00 0.00 N ATOM 2 CA MET A 1 -6.665 -18.480 -0.463 1.00 0.00 C ATOM 3 C MET A 1 -5.935 -18.133 -1.770 1.00 0.00 C ATOM 4 O MET A 1 -6.089 -17.047 -2.298 1.00 0.00 O ATOM 5 CB MET A 1 -7.895 -19.350 -0.761 1.00 0.00 C ATOM 6 CG MET A 1 -8.112 -20.365 0.367 1.00 0.00 C ATOM 7 SD MET A 1 -9.349 -19.733 1.530 1.00 0.00 S ATOM 8 CE MET A 1 -10.822 -20.228 0.600 1.00 0.00 C ATOM 0 H1 MET A 1 -8.119 -17.435 0.613 1.00 0.00 H new ATOM 0 H2 MET A 1 -6.529 -16.933 0.934 1.00 0.00 H new ATOM 0 H3 MET A 1 -7.284 -16.486 -0.520 1.00 0.00 H new ATOM 0 HA MET A 1 -5.951 -18.996 0.179 1.00 0.00 H new ATOM 0 HB2 MET A 1 -8.778 -18.720 -0.868 1.00 0.00 H new ATOM 0 HB3 MET A 1 -7.759 -19.872 -1.708 1.00 0.00 H new ATOM 0 HG2 MET A 1 -8.442 -21.318 -0.047 1.00 0.00 H new ATOM 0 HG3 MET A 1 -7.172 -20.552 0.887 1.00 0.00 H new ATOM 0 HE1 MET A 1 -11.685 -19.669 0.961 1.00 0.00 H new ATOM 0 HE2 MET A 1 -10.671 -20.018 -0.459 1.00 0.00 H new ATOM 0 HE3 MET A 1 -10.997 -21.295 0.737 1.00 0.00 H new ATOM 20 N ASP A 2 -5.154 -19.062 -2.284 1.00 0.00 N ATOM 21 CA ASP A 2 -4.391 -18.857 -3.564 1.00 0.00 C ATOM 22 C ASP A 2 -3.592 -17.541 -3.562 1.00 0.00 C ATOM 23 O ASP A 2 -3.539 -16.839 -4.558 1.00 0.00 O ATOM 24 CB ASP A 2 -5.459 -18.860 -4.664 1.00 0.00 C ATOM 25 CG ASP A 2 -6.052 -20.263 -4.811 1.00 0.00 C ATOM 26 OD1 ASP A 2 -6.976 -20.581 -4.076 1.00 0.00 O ATOM 27 OD2 ASP A 2 -5.571 -21.001 -5.653 1.00 0.00 O ATOM 0 H ASP A 2 -5.011 -19.977 -1.857 1.00 0.00 H new ATOM 0 HA ASP A 2 -3.645 -19.638 -3.711 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -6.246 -18.147 -4.420 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -5.021 -18.540 -5.609 1.00 0.00 H new ATOM 32 N ARG A 3 -2.973 -17.214 -2.448 1.00 0.00 N ATOM 33 CA ARG A 3 -2.161 -15.954 -2.323 1.00 0.00 C ATOM 34 C ARG A 3 -2.990 -14.683 -2.616 1.00 0.00 C ATOM 35 O ARG A 3 -2.429 -13.636 -2.893 1.00 0.00 O ATOM 36 CB ARG A 3 -0.997 -16.105 -3.317 1.00 0.00 C ATOM 37 CG ARG A 3 0.232 -16.657 -2.590 1.00 0.00 C ATOM 38 CD ARG A 3 1.071 -15.497 -2.044 1.00 0.00 C ATOM 39 NE ARG A 3 1.786 -16.052 -0.858 1.00 0.00 N ATOM 40 CZ ARG A 3 2.974 -16.586 -0.994 1.00 0.00 C ATOM 41 NH1 ARG A 3 4.025 -15.815 -1.105 1.00 0.00 N ATOM 42 NH2 ARG A 3 3.103 -17.889 -1.020 1.00 0.00 N ATOM 0 H ARG A 3 -2.997 -17.781 -1.600 1.00 0.00 H new ATOM 0 HA ARG A 3 -1.806 -15.828 -1.300 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -1.283 -16.774 -4.128 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -0.763 -15.140 -3.767 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -0.078 -17.310 -1.774 1.00 0.00 H new ATOM 0 HG3 ARG A 3 0.830 -17.262 -3.272 1.00 0.00 H new ATOM 0 HD2 ARG A 3 1.775 -15.134 -2.793 1.00 0.00 H new ATOM 0 HD3 ARG A 3 0.440 -14.653 -1.764 1.00 0.00 H new ATOM 0 HE ARG A 3 1.348 -16.015 0.062 1.00 0.00 H new ATOM 0 HH11 ARG A 3 3.918 -14.801 -1.085 1.00 0.00 H new ATOM 0 HH12 ARG A 3 4.952 -16.228 -1.211 1.00 0.00 H new ATOM 0 HH21 ARG A 3 2.280 -18.485 -0.934 1.00 0.00 H new ATOM 0 HH22 ARG A 3 4.027 -18.308 -1.126 1.00 0.00 H new ATOM 56 N GLU A 4 -4.305 -14.755 -2.550 1.00 0.00 N ATOM 57 CA GLU A 4 -5.149 -13.544 -2.818 1.00 0.00 C ATOM 58 C GLU A 4 -5.355 -12.777 -1.505 1.00 0.00 C ATOM 59 O GLU A 4 -5.061 -11.598 -1.413 1.00 0.00 O ATOM 60 CB GLU A 4 -6.487 -14.067 -3.358 1.00 0.00 C ATOM 61 CG GLU A 4 -6.285 -14.727 -4.727 1.00 0.00 C ATOM 62 CD GLU A 4 -7.612 -15.312 -5.218 1.00 0.00 C ATOM 63 OE1 GLU A 4 -8.031 -16.324 -4.677 1.00 0.00 O ATOM 64 OE2 GLU A 4 -8.186 -14.737 -6.129 1.00 0.00 O ATOM 0 H GLU A 4 -4.827 -15.601 -2.322 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.684 -12.865 -3.533 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.913 -14.786 -2.659 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.199 -13.246 -3.444 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.912 -13.995 -5.443 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.534 -15.514 -4.655 1.00 0.00 H new ATOM 71 N MET A 5 -5.852 -13.451 -0.489 1.00 0.00 N ATOM 72 CA MET A 5 -6.080 -12.791 0.838 1.00 0.00 C ATOM 73 C MET A 5 -4.811 -12.844 1.714 1.00 0.00 C ATOM 74 O MET A 5 -4.871 -12.564 2.898 1.00 0.00 O ATOM 75 CB MET A 5 -7.222 -13.581 1.492 1.00 0.00 C ATOM 76 CG MET A 5 -8.571 -13.133 0.916 1.00 0.00 C ATOM 77 SD MET A 5 -9.612 -14.586 0.627 1.00 0.00 S ATOM 78 CE MET A 5 -10.988 -13.734 -0.183 1.00 0.00 C ATOM 0 H MET A 5 -6.111 -14.437 -0.525 1.00 0.00 H new ATOM 0 HA MET A 5 -6.326 -11.735 0.722 1.00 0.00 H new ATOM 0 HB2 MET A 5 -7.081 -14.648 1.320 1.00 0.00 H new ATOM 0 HB3 MET A 5 -7.210 -13.427 2.571 1.00 0.00 H new ATOM 0 HG2 MET A 5 -9.065 -12.449 1.606 1.00 0.00 H new ATOM 0 HG3 MET A 5 -8.419 -12.590 -0.016 1.00 0.00 H new ATOM 0 HE1 MET A 5 -11.757 -14.458 -0.451 1.00 0.00 H new ATOM 0 HE2 MET A 5 -11.408 -12.993 0.497 1.00 0.00 H new ATOM 0 HE3 MET A 5 -10.628 -13.237 -1.084 1.00 0.00 H new ATOM 88 N ALA A 6 -3.671 -13.196 1.152 1.00 0.00 N ATOM 89 CA ALA A 6 -2.407 -13.260 1.950 1.00 0.00 C ATOM 90 C ALA A 6 -1.666 -11.918 1.865 1.00 0.00 C ATOM 91 O ALA A 6 -1.234 -11.384 2.867 1.00 0.00 O ATOM 92 CB ALA A 6 -1.578 -14.374 1.307 1.00 0.00 C ATOM 0 H ALA A 6 -3.567 -13.442 0.168 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.595 -13.458 3.005 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.634 -14.479 1.841 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.129 -15.313 1.357 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.380 -14.125 0.265 1.00 0.00 H new ATOM 98 N ALA A 7 -1.523 -11.378 0.675 1.00 0.00 N ATOM 99 CA ALA A 7 -0.814 -10.070 0.501 1.00 0.00 C ATOM 100 C ALA A 7 -1.812 -8.906 0.387 1.00 0.00 C ATOM 101 O ALA A 7 -1.478 -7.781 0.702 1.00 0.00 O ATOM 102 CB ALA A 7 -0.014 -10.214 -0.796 1.00 0.00 C ATOM 0 H ALA A 7 -1.871 -11.793 -0.190 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.177 -9.847 1.357 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.534 -9.292 -0.990 1.00 0.00 H new ATOM 0 HB2 ALA A 7 0.690 -11.040 -0.699 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -0.695 -10.413 -1.623 1.00 0.00 H new ATOM 108 N SER A 8 -3.026 -9.160 -0.056 1.00 0.00 N ATOM 109 CA SER A 8 -4.038 -8.058 -0.190 1.00 0.00 C ATOM 110 C SER A 8 -4.805 -7.812 1.126 1.00 0.00 C ATOM 111 O SER A 8 -5.900 -7.280 1.102 1.00 0.00 O ATOM 112 CB SER A 8 -5.006 -8.512 -1.292 1.00 0.00 C ATOM 113 OG SER A 8 -4.280 -9.084 -2.377 1.00 0.00 O ATOM 0 H SER A 8 -3.359 -10.084 -0.331 1.00 0.00 H new ATOM 0 HA SER A 8 -3.546 -7.116 -0.433 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.710 -9.241 -0.891 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.592 -7.663 -1.644 1.00 0.00 H new ATOM 0 HG SER A 8 -4.362 -10.060 -2.347 1.00 0.00 H new ATOM 119 N ALA A 9 -4.257 -8.181 2.267 1.00 0.00 N ATOM 120 CA ALA A 9 -4.975 -7.953 3.566 1.00 0.00 C ATOM 121 C ALA A 9 -4.450 -6.698 4.296 1.00 0.00 C ATOM 122 O ALA A 9 -4.627 -6.564 5.494 1.00 0.00 O ATOM 123 CB ALA A 9 -4.716 -9.219 4.390 1.00 0.00 C ATOM 0 H ALA A 9 -3.345 -8.629 2.352 1.00 0.00 H new ATOM 0 HA ALA A 9 -6.039 -7.775 3.409 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.210 -9.131 5.358 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.110 -10.086 3.859 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.643 -9.343 4.540 1.00 0.00 H new ATOM 129 N GLY A 10 -3.815 -5.777 3.597 1.00 0.00 N ATOM 130 CA GLY A 10 -3.289 -4.536 4.255 1.00 0.00 C ATOM 131 C GLY A 10 -4.147 -3.310 3.910 1.00 0.00 C ATOM 132 O GLY A 10 -3.688 -2.189 4.038 1.00 0.00 O ATOM 0 H GLY A 10 -3.640 -5.836 2.594 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.270 -4.676 5.336 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.261 -4.363 3.938 1.00 0.00 H new ATOM 136 N GLY A 11 -5.377 -3.506 3.483 1.00 0.00 N ATOM 137 CA GLY A 11 -6.270 -2.356 3.136 1.00 0.00 C ATOM 138 C GLY A 11 -5.658 -1.459 2.046 1.00 0.00 C ATOM 139 O GLY A 11 -5.940 -0.276 2.014 1.00 0.00 O ATOM 0 H GLY A 11 -5.801 -4.425 3.360 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.233 -2.735 2.795 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.460 -1.762 4.030 1.00 0.00 H new ATOM 143 N ALA A 12 -4.829 -2.001 1.169 1.00 0.00 N ATOM 144 CA ALA A 12 -4.175 -1.196 0.075 1.00 0.00 C ATOM 145 C ALA A 12 -3.287 -0.061 0.642 1.00 0.00 C ATOM 146 O ALA A 12 -2.863 0.818 -0.084 1.00 0.00 O ATOM 147 CB ALA A 12 -5.316 -0.629 -0.779 1.00 0.00 C ATOM 0 H ALA A 12 -4.575 -2.989 1.168 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.508 -1.824 -0.516 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.901 -0.033 -1.592 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.903 -1.449 -1.193 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.957 -0.001 -0.160 1.00 0.00 H new ATOM 153 N VAL A 13 -2.999 -0.085 1.925 1.00 0.00 N ATOM 154 CA VAL A 13 -2.142 0.960 2.570 1.00 0.00 C ATOM 155 C VAL A 13 -1.012 0.236 3.312 1.00 0.00 C ATOM 156 O VAL A 13 0.158 0.467 3.065 1.00 0.00 O ATOM 157 CB VAL A 13 -3.069 1.693 3.553 1.00 0.00 C ATOM 158 CG1 VAL A 13 -2.273 2.719 4.368 1.00 0.00 C ATOM 159 CG2 VAL A 13 -4.173 2.427 2.782 1.00 0.00 C ATOM 0 H VAL A 13 -3.332 -0.805 2.566 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.697 1.664 1.867 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.511 0.956 4.224 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.941 3.231 5.060 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.490 2.209 4.929 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.821 3.447 3.694 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.826 2.944 3.485 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.723 3.152 2.104 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.756 1.707 2.208 1.00 0.00 H new ATOM 169 N PHE A 14 -1.383 -0.654 4.208 1.00 0.00 N ATOM 170 CA PHE A 14 -0.383 -1.442 4.990 1.00 0.00 C ATOM 171 C PHE A 14 0.494 -2.256 4.024 1.00 0.00 C ATOM 172 O PHE A 14 1.686 -2.389 4.234 1.00 0.00 O ATOM 173 CB PHE A 14 -1.229 -2.365 5.880 1.00 0.00 C ATOM 174 CG PHE A 14 -0.385 -2.927 7.003 1.00 0.00 C ATOM 175 CD1 PHE A 14 -0.273 -2.232 8.214 1.00 0.00 C ATOM 176 CD2 PHE A 14 0.286 -4.145 6.832 1.00 0.00 C ATOM 177 CE1 PHE A 14 0.508 -2.754 9.252 1.00 0.00 C ATOM 178 CE2 PHE A 14 1.067 -4.666 7.871 1.00 0.00 C ATOM 179 CZ PHE A 14 1.177 -3.971 9.081 1.00 0.00 C ATOM 0 H PHE A 14 -2.355 -0.867 4.430 1.00 0.00 H new ATOM 0 HA PHE A 14 0.288 -0.819 5.581 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.073 -1.811 6.292 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.642 -3.179 5.284 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.789 -1.293 8.347 1.00 0.00 H new ATOM 0 HD2 PHE A 14 0.201 -4.682 5.899 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.594 -2.217 10.185 1.00 0.00 H new ATOM 0 HE2 PHE A 14 1.585 -5.605 7.739 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.778 -4.374 9.883 1.00 0.00 H new ATOM 189 N VAL A 15 -0.092 -2.789 2.969 1.00 0.00 N ATOM 190 CA VAL A 15 0.685 -3.592 1.964 1.00 0.00 C ATOM 191 C VAL A 15 1.796 -2.722 1.352 1.00 0.00 C ATOM 192 O VAL A 15 2.932 -3.147 1.239 1.00 0.00 O ATOM 193 CB VAL A 15 -0.331 -4.018 0.887 1.00 0.00 C ATOM 194 CG1 VAL A 15 0.363 -4.854 -0.193 1.00 0.00 C ATOM 195 CG2 VAL A 15 -1.440 -4.863 1.521 1.00 0.00 C ATOM 0 H VAL A 15 -1.087 -2.699 2.762 1.00 0.00 H new ATOM 0 HA VAL A 15 1.164 -4.461 2.416 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.756 -3.119 0.440 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.365 -5.149 -0.949 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.151 -4.263 -0.660 1.00 0.00 H new ATOM 0 HG13 VAL A 15 0.797 -5.745 0.260 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.155 -5.160 0.754 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.005 -5.753 1.976 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.951 -4.278 2.285 1.00 0.00 H new ATOM 205 N GLY A 16 1.469 -1.506 0.968 1.00 0.00 N ATOM 206 CA GLY A 16 2.481 -0.585 0.369 1.00 0.00 C ATOM 207 C GLY A 16 3.569 -0.258 1.400 1.00 0.00 C ATOM 208 O GLY A 16 4.734 -0.188 1.060 1.00 0.00 O ATOM 0 H GLY A 16 0.531 -1.113 1.047 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.929 -1.047 -0.511 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.997 0.333 0.035 1.00 0.00 H new ATOM 212 N LEU A 17 3.197 -0.060 2.649 1.00 0.00 N ATOM 213 CA LEU A 17 4.205 0.261 3.713 1.00 0.00 C ATOM 214 C LEU A 17 5.117 -0.945 3.982 1.00 0.00 C ATOM 215 O LEU A 17 6.309 -0.778 4.156 1.00 0.00 O ATOM 216 CB LEU A 17 3.400 0.626 4.965 1.00 0.00 C ATOM 217 CG LEU A 17 4.203 1.613 5.817 1.00 0.00 C ATOM 218 CD1 LEU A 17 3.957 3.042 5.325 1.00 0.00 C ATOM 219 CD2 LEU A 17 3.765 1.499 7.280 1.00 0.00 C ATOM 0 H LEU A 17 2.232 -0.108 2.976 1.00 0.00 H new ATOM 0 HA LEU A 17 4.855 1.081 3.408 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.445 1.068 4.681 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.177 -0.272 5.542 1.00 0.00 H new ATOM 0 HG LEU A 17 5.264 1.379 5.732 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.531 3.740 5.934 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.269 3.127 4.284 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.896 3.277 5.406 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.336 2.201 7.887 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.703 1.730 7.361 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.943 0.484 7.635 1.00 0.00 H new ATOM 231 N VAL A 18 4.578 -2.149 4.010 1.00 0.00 N ATOM 232 CA VAL A 18 5.431 -3.362 4.259 1.00 0.00 C ATOM 233 C VAL A 18 6.509 -3.440 3.163 1.00 0.00 C ATOM 234 O VAL A 18 7.664 -3.710 3.438 1.00 0.00 O ATOM 235 CB VAL A 18 4.478 -4.570 4.200 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.277 -5.877 4.126 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.606 -4.599 5.460 1.00 0.00 C ATOM 0 H VAL A 18 3.586 -2.342 3.871 1.00 0.00 H new ATOM 0 HA VAL A 18 5.942 -3.332 5.222 1.00 0.00 H new ATOM 0 HB VAL A 18 3.854 -4.475 3.312 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.590 -6.722 4.085 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.900 -5.872 3.232 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.910 -5.967 5.009 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.932 -5.455 5.416 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.242 -4.683 6.341 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.022 -3.680 5.520 1.00 0.00 H new ATOM 247 N LEU A 19 6.124 -3.186 1.931 1.00 0.00 N ATOM 248 CA LEU A 19 7.092 -3.218 0.787 1.00 0.00 C ATOM 249 C LEU A 19 8.061 -2.027 0.906 1.00 0.00 C ATOM 250 O LEU A 19 9.231 -2.140 0.590 1.00 0.00 O ATOM 251 CB LEU A 19 6.220 -3.090 -0.469 1.00 0.00 C ATOM 252 CG LEU A 19 7.021 -3.479 -1.717 1.00 0.00 C ATOM 253 CD1 LEU A 19 6.133 -4.293 -2.661 1.00 0.00 C ATOM 254 CD2 LEU A 19 7.495 -2.212 -2.436 1.00 0.00 C ATOM 0 H LEU A 19 5.166 -2.955 1.668 1.00 0.00 H new ATOM 0 HA LEU A 19 7.696 -4.125 0.764 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.343 -3.731 -0.378 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.858 -2.066 -0.566 1.00 0.00 H new ATOM 0 HG LEU A 19 7.884 -4.076 -1.421 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.703 -4.569 -3.548 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.792 -5.195 -2.153 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.271 -3.695 -2.955 1.00 0.00 H new ATOM 0 HD21 LEU A 19 8.065 -2.489 -3.323 1.00 0.00 H new ATOM 0 HD22 LEU A 19 6.631 -1.616 -2.730 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.127 -1.629 -1.766 1.00 0.00 H new ATOM 266 N LEU A 20 7.563 -0.897 1.366 1.00 0.00 N ATOM 267 CA LEU A 20 8.410 0.328 1.531 1.00 0.00 C ATOM 268 C LEU A 20 9.419 0.138 2.675 1.00 0.00 C ATOM 269 O LEU A 20 10.569 0.513 2.553 1.00 0.00 O ATOM 270 CB LEU A 20 7.429 1.460 1.870 1.00 0.00 C ATOM 271 CG LEU A 20 7.295 2.414 0.682 1.00 0.00 C ATOM 272 CD1 LEU A 20 5.994 3.210 0.812 1.00 0.00 C ATOM 273 CD2 LEU A 20 8.483 3.381 0.669 1.00 0.00 C ATOM 0 H LEU A 20 6.588 -0.774 1.638 1.00 0.00 H new ATOM 0 HA LEU A 20 8.986 0.543 0.631 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.454 1.043 2.123 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.780 2.005 2.746 1.00 0.00 H new ATOM 0 HG LEU A 20 7.281 1.841 -0.245 1.00 0.00 H new ATOM 0 HD11 LEU A 20 5.898 3.890 -0.034 1.00 0.00 H new ATOM 0 HD12 LEU A 20 5.147 2.524 0.824 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.009 3.784 1.739 1.00 0.00 H new ATOM 0 HD21 LEU A 20 8.389 4.062 -0.177 1.00 0.00 H new ATOM 0 HD22 LEU A 20 8.496 3.954 1.596 1.00 0.00 H new ATOM 0 HD23 LEU A 20 9.411 2.816 0.579 1.00 0.00 H new ATOM 285 N THR A 21 8.993 -0.442 3.777 1.00 0.00 N ATOM 286 CA THR A 21 9.919 -0.664 4.939 1.00 0.00 C ATOM 287 C THR A 21 10.944 -1.776 4.634 1.00 0.00 C ATOM 288 O THR A 21 11.955 -1.871 5.306 1.00 0.00 O ATOM 289 CB THR A 21 9.021 -1.055 6.127 1.00 0.00 C ATOM 290 OG1 THR A 21 8.004 -0.074 6.310 1.00 0.00 O ATOM 291 CG2 THR A 21 9.851 -1.145 7.412 1.00 0.00 C ATOM 0 H THR A 21 8.039 -0.773 3.922 1.00 0.00 H new ATOM 0 HA THR A 21 10.499 0.233 5.155 1.00 0.00 H new ATOM 0 HB THR A 21 8.570 -2.024 5.913 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.286 -0.222 5.660 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.204 -1.422 8.244 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.629 -1.899 7.291 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.311 -0.178 7.616 1.00 0.00 H new ATOM 299 N LEU A 22 10.706 -2.609 3.640 1.00 0.00 N ATOM 300 CA LEU A 22 11.678 -3.706 3.306 1.00 0.00 C ATOM 301 C LEU A 22 12.916 -3.165 2.561 1.00 0.00 C ATOM 302 O LEU A 22 13.918 -3.852 2.480 1.00 0.00 O ATOM 303 CB LEU A 22 10.909 -4.695 2.418 1.00 0.00 C ATOM 304 CG LEU A 22 10.939 -6.093 3.049 1.00 0.00 C ATOM 305 CD1 LEU A 22 9.650 -6.335 3.838 1.00 0.00 C ATOM 306 CD2 LEU A 22 11.062 -7.152 1.948 1.00 0.00 C ATOM 0 H LEU A 22 9.878 -2.575 3.045 1.00 0.00 H new ATOM 0 HA LEU A 22 12.052 -4.178 4.214 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.878 -4.363 2.297 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.353 -4.726 1.423 1.00 0.00 H new ATOM 0 HG LEU A 22 11.794 -6.161 3.721 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.677 -7.329 4.284 1.00 0.00 H new ATOM 0 HD12 LEU A 22 9.560 -5.587 4.625 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.794 -6.261 3.168 1.00 0.00 H new ATOM 0 HD21 LEU A 22 11.083 -8.144 2.398 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.208 -7.077 1.274 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.982 -6.988 1.387 1.00 0.00 H new ATOM 318 N SER A 23 12.856 -1.960 2.022 1.00 0.00 N ATOM 319 CA SER A 23 14.019 -1.362 1.279 1.00 0.00 C ATOM 320 C SER A 23 14.454 -2.277 0.117 1.00 0.00 C ATOM 321 O SER A 23 15.513 -2.882 0.162 1.00 0.00 O ATOM 322 CB SER A 23 15.142 -1.182 2.310 1.00 0.00 C ATOM 323 OG SER A 23 14.717 -0.273 3.320 1.00 0.00 O ATOM 0 H SER A 23 12.034 -1.358 2.068 1.00 0.00 H new ATOM 0 HA SER A 23 13.756 -0.405 0.828 1.00 0.00 H new ATOM 0 HB2 SER A 23 15.399 -2.143 2.755 1.00 0.00 H new ATOM 0 HB3 SER A 23 16.041 -0.806 1.822 1.00 0.00 H new ATOM 0 HG SER A 23 15.433 -0.159 3.980 1.00 0.00 H new ATOM 329 N PRO A 24 13.614 -2.346 -0.898 1.00 0.00 N ATOM 330 CA PRO A 24 13.912 -3.193 -2.088 1.00 0.00 C ATOM 331 C PRO A 24 15.083 -2.592 -2.878 1.00 0.00 C ATOM 332 O PRO A 24 14.947 -1.575 -3.536 1.00 0.00 O ATOM 333 CB PRO A 24 12.605 -3.170 -2.884 1.00 0.00 C ATOM 334 CG PRO A 24 11.927 -1.907 -2.470 1.00 0.00 C ATOM 335 CD PRO A 24 12.322 -1.652 -1.042 1.00 0.00 C ATOM 0 HA PRO A 24 14.216 -4.210 -1.841 1.00 0.00 H new ATOM 0 HB2 PRO A 24 12.795 -3.183 -3.957 1.00 0.00 H new ATOM 0 HB3 PRO A 24 11.990 -4.041 -2.659 1.00 0.00 H new ATOM 0 HG2 PRO A 24 12.230 -1.078 -3.109 1.00 0.00 H new ATOM 0 HG3 PRO A 24 10.845 -2.001 -2.561 1.00 0.00 H new ATOM 0 HD2 PRO A 24 12.418 -0.585 -0.839 1.00 0.00 H new ATOM 0 HD3 PRO A 24 11.579 -2.043 -0.347 1.00 0.00 H new ATOM 343 N HIS A 25 16.234 -3.216 -2.802 1.00 0.00 N ATOM 344 CA HIS A 25 17.436 -2.695 -3.532 1.00 0.00 C ATOM 345 C HIS A 25 18.056 -3.773 -4.435 1.00 0.00 C ATOM 346 O HIS A 25 18.430 -3.482 -5.556 1.00 0.00 O ATOM 347 CB HIS A 25 18.425 -2.270 -2.439 1.00 0.00 C ATOM 348 CG HIS A 25 17.933 -1.022 -1.749 1.00 0.00 C ATOM 349 ND1 HIS A 25 17.504 0.098 -2.446 1.00 0.00 N ATOM 350 CD2 HIS A 25 17.796 -0.709 -0.419 1.00 0.00 C ATOM 351 CE1 HIS A 25 17.134 1.022 -1.542 1.00 0.00 C ATOM 352 NE2 HIS A 25 17.292 0.583 -0.291 1.00 0.00 N ATOM 0 H HIS A 25 16.394 -4.067 -2.264 1.00 0.00 H new ATOM 0 HA HIS A 25 17.171 -1.866 -4.189 1.00 0.00 H new ATOM 0 HB2 HIS A 25 18.543 -3.074 -1.712 1.00 0.00 H new ATOM 0 HB3 HIS A 25 19.407 -2.089 -2.877 1.00 0.00 H new ATOM 0 HD2 HIS A 25 18.042 -1.365 0.403 1.00 0.00 H new ATOM 0 HE1 HIS A 25 16.755 2.001 -1.797 1.00 0.00 H new ATOM 0 HE2 HIS A 25 17.088 1.086 0.573 1.00 0.00 H new ATOM 360 N TYR A 26 18.167 -4.999 -3.955 1.00 0.00 N ATOM 361 CA TYR A 26 18.761 -6.120 -4.763 1.00 0.00 C ATOM 362 C TYR A 26 20.188 -5.753 -5.208 1.00 0.00 C ATOM 363 O TYR A 26 20.472 -5.623 -6.387 1.00 0.00 O ATOM 364 CB TYR A 26 17.832 -6.332 -5.974 1.00 0.00 C ATOM 365 CG TYR A 26 16.436 -6.702 -5.519 1.00 0.00 C ATOM 366 CD1 TYR A 26 16.135 -8.028 -5.182 1.00 0.00 C ATOM 367 CD2 TYR A 26 15.443 -5.717 -5.437 1.00 0.00 C ATOM 368 CE1 TYR A 26 14.842 -8.368 -4.765 1.00 0.00 C ATOM 369 CE2 TYR A 26 14.152 -6.058 -5.019 1.00 0.00 C ATOM 370 CZ TYR A 26 13.851 -7.382 -4.683 1.00 0.00 C ATOM 371 OH TYR A 26 12.577 -7.721 -4.273 1.00 0.00 O ATOM 0 H TYR A 26 17.864 -5.271 -3.020 1.00 0.00 H new ATOM 0 HA TYR A 26 18.838 -7.038 -4.180 1.00 0.00 H new ATOM 0 HB2 TYR A 26 17.795 -5.423 -6.574 1.00 0.00 H new ATOM 0 HB3 TYR A 26 18.232 -7.119 -6.613 1.00 0.00 H new ATOM 0 HD1 TYR A 26 16.900 -8.788 -5.244 1.00 0.00 H new ATOM 0 HD2 TYR A 26 15.674 -4.694 -5.696 1.00 0.00 H new ATOM 0 HE1 TYR A 26 14.609 -9.390 -4.507 1.00 0.00 H new ATOM 0 HE2 TYR A 26 13.387 -5.298 -4.956 1.00 0.00 H new ATOM 0 HH TYR A 26 12.011 -6.921 -4.270 1.00 0.00 H new ATOM 381 N LYS A 27 21.083 -5.585 -4.262 1.00 0.00 N ATOM 382 CA LYS A 27 22.499 -5.222 -4.593 1.00 0.00 C ATOM 383 C LYS A 27 23.476 -6.184 -3.897 1.00 0.00 C ATOM 384 O LYS A 27 24.355 -6.689 -4.575 1.00 0.00 O ATOM 385 CB LYS A 27 22.684 -3.789 -4.079 1.00 0.00 C ATOM 386 CG LYS A 27 22.027 -2.795 -5.044 1.00 0.00 C ATOM 387 CD LYS A 27 21.883 -1.429 -4.363 1.00 0.00 C ATOM 388 CE LYS A 27 20.918 -0.548 -5.169 1.00 0.00 C ATOM 389 NZ LYS A 27 20.877 0.766 -4.458 1.00 0.00 N ATOM 390 OXT LYS A 27 23.330 -6.399 -2.702 1.00 0.00 O ATOM 0 H LYS A 27 20.891 -5.685 -3.265 1.00 0.00 H new ATOM 0 HA LYS A 27 22.699 -5.293 -5.662 1.00 0.00 H new ATOM 0 HB2 LYS A 27 22.243 -3.690 -3.087 1.00 0.00 H new ATOM 0 HB3 LYS A 27 23.746 -3.564 -3.980 1.00 0.00 H new ATOM 0 HG2 LYS A 27 22.629 -2.700 -5.948 1.00 0.00 H new ATOM 0 HG3 LYS A 27 21.048 -3.164 -5.350 1.00 0.00 H new ATOM 0 HD2 LYS A 27 21.511 -1.556 -3.346 1.00 0.00 H new ATOM 0 HD3 LYS A 27 22.857 -0.945 -4.288 1.00 0.00 H new ATOM 0 HE2 LYS A 27 21.264 -0.427 -6.196 1.00 0.00 H new ATOM 0 HE3 LYS A 27 19.926 -0.997 -5.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 20.235 1.412 -4.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 20.536 0.624 -3.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 21.832 1.177 -4.433 1.00 0.00 H new TER 404 LYS A 27