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 174:sc= 0 (180deg=-0.0444) USER MOD Single : A 1 MET N :NH3+ 140:sc= -0.0329 (180deg=-0.465) USER MOD Single : A 5 MET CE :methyl -160:sc= 0 (180deg=-0.277) USER MOD Single : A 8 SER OG : rot -136:sc= -0.656 USER MOD Single : A 21 THR OG1 : rot 78:sc= 0.132 USER MOD Single : A 23 SER OG : rot 86:sc= 0.859 USER MOD Single : A 25 HIS : no HD1:sc= -0.109 K(o=-0.11,f=-0.7) 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 -23.514 -6.580 -4.147 1.00 0.00 N ATOM 2 CA MET A 1 -22.307 -5.963 -3.513 1.00 0.00 C ATOM 3 C MET A 1 -21.184 -5.810 -4.549 1.00 0.00 C ATOM 4 O MET A 1 -21.043 -6.627 -5.443 1.00 0.00 O ATOM 5 CB MET A 1 -21.889 -6.900 -2.363 1.00 0.00 C ATOM 6 CG MET A 1 -21.353 -8.235 -2.896 1.00 0.00 C ATOM 7 SD MET A 1 -21.004 -9.337 -1.504 1.00 0.00 S ATOM 8 CE MET A 1 -21.658 -10.855 -2.242 1.00 0.00 C ATOM 0 H1 MET A 1 -23.941 -7.262 -3.489 1.00 0.00 H new ATOM 0 H2 MET A 1 -24.206 -5.837 -4.373 1.00 0.00 H new ATOM 0 H3 MET A 1 -23.235 -7.070 -5.021 1.00 0.00 H new ATOM 0 HA MET A 1 -22.520 -4.964 -3.131 1.00 0.00 H new ATOM 0 HB2 MET A 1 -21.124 -6.415 -1.756 1.00 0.00 H new ATOM 0 HB3 MET A 1 -22.744 -7.083 -1.712 1.00 0.00 H new ATOM 0 HG2 MET A 1 -22.083 -8.693 -3.563 1.00 0.00 H new ATOM 0 HG3 MET A 1 -20.448 -8.070 -3.480 1.00 0.00 H new ATOM 0 HE1 MET A 1 -21.447 -11.699 -1.586 1.00 0.00 H new ATOM 0 HE2 MET A 1 -22.736 -10.760 -2.375 1.00 0.00 H new ATOM 0 HE3 MET A 1 -21.186 -11.021 -3.210 1.00 0.00 H new ATOM 20 N ASP A 2 -20.391 -4.771 -4.429 1.00 0.00 N ATOM 21 CA ASP A 2 -19.275 -4.552 -5.401 1.00 0.00 C ATOM 22 C ASP A 2 -18.000 -5.273 -4.940 1.00 0.00 C ATOM 23 O ASP A 2 -17.958 -5.853 -3.867 1.00 0.00 O ATOM 24 CB ASP A 2 -19.057 -3.035 -5.442 1.00 0.00 C ATOM 25 CG ASP A 2 -18.684 -2.617 -6.866 1.00 0.00 C ATOM 26 OD1 ASP A 2 -19.591 -2.351 -7.637 1.00 0.00 O ATOM 27 OD2 ASP A 2 -17.501 -2.575 -7.162 1.00 0.00 O ATOM 0 H ASP A 2 -20.470 -4.064 -3.698 1.00 0.00 H new ATOM 0 HA ASP A 2 -19.517 -4.951 -6.386 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -19.962 -2.517 -5.124 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -18.266 -2.751 -4.748 1.00 0.00 H new ATOM 32 N ARG A 3 -16.970 -5.235 -5.752 1.00 0.00 N ATOM 33 CA ARG A 3 -15.674 -5.901 -5.407 1.00 0.00 C ATOM 34 C ARG A 3 -14.505 -5.025 -5.894 1.00 0.00 C ATOM 35 O ARG A 3 -14.700 -3.880 -6.261 1.00 0.00 O ATOM 36 CB ARG A 3 -15.698 -7.249 -6.148 1.00 0.00 C ATOM 37 CG ARG A 3 -16.753 -8.192 -5.548 1.00 0.00 C ATOM 38 CD ARG A 3 -16.248 -8.773 -4.220 1.00 0.00 C ATOM 39 NE ARG A 3 -17.429 -8.760 -3.306 1.00 0.00 N ATOM 40 CZ ARG A 3 -17.733 -9.825 -2.611 1.00 0.00 C ATOM 41 NH1 ARG A 3 -18.482 -10.755 -3.146 1.00 0.00 N ATOM 42 NH2 ARG A 3 -17.286 -9.949 -1.387 1.00 0.00 N ATOM 0 H ARG A 3 -16.974 -4.762 -6.656 1.00 0.00 H new ATOM 0 HA ARG A 3 -15.547 -6.044 -4.334 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -15.912 -7.083 -7.204 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -14.715 -7.716 -6.092 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -17.685 -7.651 -5.386 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -16.970 -8.999 -6.248 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -15.866 -9.785 -4.354 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -15.431 -8.175 -3.815 1.00 0.00 H new ATOM 0 HE ARG A 3 -18.000 -7.919 -3.224 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -18.825 -10.647 -4.100 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -18.722 -11.588 -2.609 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -16.704 -9.217 -0.980 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -17.520 -10.778 -0.840 1.00 0.00 H new ATOM 56 N GLU A 4 -13.298 -5.558 -5.898 1.00 0.00 N ATOM 57 CA GLU A 4 -12.076 -4.800 -6.355 1.00 0.00 C ATOM 58 C GLU A 4 -11.835 -3.497 -5.555 1.00 0.00 C ATOM 59 O GLU A 4 -11.118 -2.618 -6.002 1.00 0.00 O ATOM 60 CB GLU A 4 -12.304 -4.509 -7.849 1.00 0.00 C ATOM 61 CG GLU A 4 -11.799 -5.689 -8.691 1.00 0.00 C ATOM 62 CD GLU A 4 -12.956 -6.641 -9.021 1.00 0.00 C ATOM 63 OE1 GLU A 4 -13.318 -7.427 -8.161 1.00 0.00 O ATOM 64 OE2 GLU A 4 -13.458 -6.570 -10.132 1.00 0.00 O ATOM 0 H GLU A 4 -13.104 -6.513 -5.595 1.00 0.00 H new ATOM 0 HA GLU A 4 -11.177 -5.392 -6.186 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -13.364 -4.342 -8.039 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -11.782 -3.596 -8.135 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -11.348 -5.321 -9.612 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -11.021 -6.226 -8.148 1.00 0.00 H new ATOM 71 N MET A 5 -12.415 -3.363 -4.382 1.00 0.00 N ATOM 72 CA MET A 5 -12.214 -2.124 -3.559 1.00 0.00 C ATOM 73 C MET A 5 -11.801 -2.476 -2.120 1.00 0.00 C ATOM 74 O MET A 5 -10.960 -1.814 -1.542 1.00 0.00 O ATOM 75 CB MET A 5 -13.565 -1.401 -3.575 1.00 0.00 C ATOM 76 CG MET A 5 -13.349 0.096 -3.340 1.00 0.00 C ATOM 77 SD MET A 5 -12.628 0.844 -4.824 1.00 0.00 S ATOM 78 CE MET A 5 -12.106 2.400 -4.065 1.00 0.00 C ATOM 0 H MET A 5 -13.023 -4.064 -3.958 1.00 0.00 H new ATOM 0 HA MET A 5 -11.415 -1.501 -3.962 1.00 0.00 H new ATOM 0 HB2 MET A 5 -14.063 -1.561 -4.531 1.00 0.00 H new ATOM 0 HB3 MET A 5 -14.217 -1.810 -2.803 1.00 0.00 H new ATOM 0 HG2 MET A 5 -14.297 0.578 -3.101 1.00 0.00 H new ATOM 0 HG3 MET A 5 -12.690 0.249 -2.486 1.00 0.00 H new ATOM 0 HE1 MET A 5 -11.960 3.152 -4.840 1.00 0.00 H new ATOM 0 HE2 MET A 5 -12.872 2.740 -3.369 1.00 0.00 H new ATOM 0 HE3 MET A 5 -11.170 2.247 -3.528 1.00 0.00 H new ATOM 88 N ALA A 6 -12.388 -3.507 -1.546 1.00 0.00 N ATOM 89 CA ALA A 6 -12.058 -3.931 -0.144 1.00 0.00 C ATOM 90 C ALA A 6 -10.541 -4.078 0.081 1.00 0.00 C ATOM 91 O ALA A 6 -10.045 -3.755 1.145 1.00 0.00 O ATOM 92 CB ALA A 6 -12.758 -5.284 0.033 1.00 0.00 C ATOM 0 H ALA A 6 -13.096 -4.082 -2.002 1.00 0.00 H new ATOM 0 HA ALA A 6 -12.389 -3.184 0.578 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -12.566 -5.665 1.036 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -13.832 -5.159 -0.108 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -12.375 -5.991 -0.703 1.00 0.00 H new ATOM 98 N ALA A 7 -9.805 -4.558 -0.899 1.00 0.00 N ATOM 99 CA ALA A 7 -8.324 -4.722 -0.730 1.00 0.00 C ATOM 100 C ALA A 7 -7.581 -3.439 -1.132 1.00 0.00 C ATOM 101 O ALA A 7 -6.690 -3.001 -0.428 1.00 0.00 O ATOM 102 CB ALA A 7 -7.927 -5.885 -1.643 1.00 0.00 C ATOM 0 H ALA A 7 -10.168 -4.843 -1.809 1.00 0.00 H new ATOM 0 HA ALA A 7 -8.062 -4.920 0.309 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.853 -6.058 -1.566 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.462 -6.785 -1.339 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -8.183 -5.642 -2.674 1.00 0.00 H new ATOM 108 N SER A 8 -7.934 -2.836 -2.248 1.00 0.00 N ATOM 109 CA SER A 8 -7.242 -1.579 -2.691 1.00 0.00 C ATOM 110 C SER A 8 -7.519 -0.419 -1.720 1.00 0.00 C ATOM 111 O SER A 8 -6.658 0.408 -1.497 1.00 0.00 O ATOM 112 CB SER A 8 -7.770 -1.258 -4.096 1.00 0.00 C ATOM 113 OG SER A 8 -9.185 -1.402 -4.136 1.00 0.00 O ATOM 0 H SER A 8 -8.673 -3.162 -2.871 1.00 0.00 H new ATOM 0 HA SER A 8 -6.161 -1.718 -2.703 1.00 0.00 H new ATOM 0 HB2 SER A 8 -7.493 -0.241 -4.372 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.309 -1.923 -4.826 1.00 0.00 H new ATOM 0 HG SER A 8 -9.442 -1.881 -4.951 1.00 0.00 H new ATOM 119 N ALA A 9 -8.696 -0.350 -1.139 1.00 0.00 N ATOM 120 CA ALA A 9 -9.004 0.761 -0.182 1.00 0.00 C ATOM 121 C ALA A 9 -8.697 0.311 1.257 1.00 0.00 C ATOM 122 O ALA A 9 -9.590 0.112 2.064 1.00 0.00 O ATOM 123 CB ALA A 9 -10.493 1.068 -0.376 1.00 0.00 C ATOM 0 H ALA A 9 -9.455 -1.015 -1.287 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.400 1.650 -0.363 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -10.789 1.874 0.295 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.671 1.371 -1.408 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -11.080 0.177 -0.153 1.00 0.00 H new ATOM 129 N GLY A 10 -7.433 0.150 1.576 1.00 0.00 N ATOM 130 CA GLY A 10 -7.031 -0.285 2.951 1.00 0.00 C ATOM 131 C GLY A 10 -5.861 -1.272 2.871 1.00 0.00 C ATOM 132 O GLY A 10 -4.768 -0.977 3.320 1.00 0.00 O ATOM 0 H GLY A 10 -6.655 0.304 0.934 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -6.745 0.582 3.546 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.877 -0.752 3.455 1.00 0.00 H new ATOM 136 N GLY A 11 -6.090 -2.436 2.300 1.00 0.00 N ATOM 137 CA GLY A 11 -5.017 -3.476 2.169 1.00 0.00 C ATOM 138 C GLY A 11 -3.793 -2.908 1.438 1.00 0.00 C ATOM 139 O GLY A 11 -2.670 -3.131 1.854 1.00 0.00 O ATOM 0 H GLY A 11 -6.993 -2.712 1.913 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.724 -3.829 3.158 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.404 -4.337 1.625 1.00 0.00 H new ATOM 143 N ALA A 12 -4.003 -2.177 0.363 1.00 0.00 N ATOM 144 CA ALA A 12 -2.860 -1.579 -0.407 1.00 0.00 C ATOM 145 C ALA A 12 -2.041 -0.632 0.485 1.00 0.00 C ATOM 146 O ALA A 12 -0.829 -0.580 0.378 1.00 0.00 O ATOM 147 CB ALA A 12 -3.496 -0.805 -1.566 1.00 0.00 C ATOM 0 H ALA A 12 -4.926 -1.968 -0.016 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.176 -2.348 -0.765 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.713 -0.343 -2.168 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.075 -1.489 -2.186 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.153 -0.031 -1.169 1.00 0.00 H new ATOM 153 N VAL A 13 -2.690 0.105 1.361 1.00 0.00 N ATOM 154 CA VAL A 13 -1.955 1.046 2.269 1.00 0.00 C ATOM 155 C VAL A 13 -1.073 0.236 3.234 1.00 0.00 C ATOM 156 O VAL A 13 0.085 0.556 3.427 1.00 0.00 O ATOM 157 CB VAL A 13 -3.035 1.842 3.025 1.00 0.00 C ATOM 158 CG1 VAL A 13 -2.383 2.780 4.048 1.00 0.00 C ATOM 159 CG2 VAL A 13 -3.845 2.688 2.035 1.00 0.00 C ATOM 0 H VAL A 13 -3.702 0.094 1.485 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.298 1.723 1.723 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.688 1.136 3.538 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -3.157 3.337 4.576 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.806 2.194 4.763 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.722 3.477 3.533 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.608 3.249 2.575 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.180 3.382 1.520 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.324 2.035 1.305 1.00 0.00 H new ATOM 169 N PHE A 14 -1.609 -0.809 3.829 1.00 0.00 N ATOM 170 CA PHE A 14 -0.800 -1.646 4.774 1.00 0.00 C ATOM 171 C PHE A 14 0.310 -2.378 4.002 1.00 0.00 C ATOM 172 O PHE A 14 1.461 -2.352 4.398 1.00 0.00 O ATOM 173 CB PHE A 14 -1.784 -2.642 5.401 1.00 0.00 C ATOM 174 CG PHE A 14 -1.090 -3.416 6.501 1.00 0.00 C ATOM 175 CD1 PHE A 14 -0.945 -2.851 7.774 1.00 0.00 C ATOM 176 CD2 PHE A 14 -0.589 -4.699 6.245 1.00 0.00 C ATOM 177 CE1 PHE A 14 -0.301 -3.568 8.789 1.00 0.00 C ATOM 178 CE2 PHE A 14 0.055 -5.415 7.260 1.00 0.00 C ATOM 179 CZ PHE A 14 0.199 -4.850 8.532 1.00 0.00 C ATOM 0 H PHE A 14 -2.573 -1.117 3.699 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.313 -1.044 5.542 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.647 -2.112 5.804 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.158 -3.327 4.640 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -1.330 -1.862 7.973 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.700 -5.136 5.263 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.190 -3.132 9.771 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.441 -6.404 7.062 1.00 0.00 H new ATOM 0 HZ PHE A 14 0.696 -5.403 9.315 1.00 0.00 H new ATOM 189 N VAL A 15 -0.032 -3.020 2.904 1.00 0.00 N ATOM 190 CA VAL A 15 0.994 -3.753 2.087 1.00 0.00 C ATOM 191 C VAL A 15 2.020 -2.749 1.536 1.00 0.00 C ATOM 192 O VAL A 15 3.201 -3.041 1.473 1.00 0.00 O ATOM 193 CB VAL A 15 0.216 -4.446 0.954 1.00 0.00 C ATOM 194 CG1 VAL A 15 1.181 -5.028 -0.085 1.00 0.00 C ATOM 195 CG2 VAL A 15 -0.629 -5.585 1.535 1.00 0.00 C ATOM 0 H VAL A 15 -0.983 -3.067 2.538 1.00 0.00 H new ATOM 0 HA VAL A 15 1.548 -4.487 2.672 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.425 -3.707 0.474 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.612 -5.514 -0.878 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.785 -4.226 -0.510 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.833 -5.759 0.393 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.180 -6.075 0.732 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.023 -6.309 2.023 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.332 -5.181 2.264 1.00 0.00 H new ATOM 205 N GLY A 16 1.577 -1.571 1.149 1.00 0.00 N ATOM 206 CA GLY A 16 2.502 -0.528 0.610 1.00 0.00 C ATOM 207 C GLY A 16 3.528 -0.147 1.684 1.00 0.00 C ATOM 208 O GLY A 16 4.691 0.034 1.386 1.00 0.00 O ATOM 0 H GLY A 16 0.598 -1.289 1.187 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.012 -0.903 -0.278 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.936 0.352 0.305 1.00 0.00 H new ATOM 212 N LEU A 17 3.099 -0.035 2.926 1.00 0.00 N ATOM 213 CA LEU A 17 4.032 0.324 4.048 1.00 0.00 C ATOM 214 C LEU A 17 5.033 -0.821 4.275 1.00 0.00 C ATOM 215 O LEU A 17 6.222 -0.587 4.395 1.00 0.00 O ATOM 216 CB LEU A 17 3.125 0.519 5.272 1.00 0.00 C ATOM 217 CG LEU A 17 3.920 1.122 6.437 1.00 0.00 C ATOM 218 CD1 LEU A 17 3.115 2.255 7.079 1.00 0.00 C ATOM 219 CD2 LEU A 17 4.188 0.040 7.488 1.00 0.00 C ATOM 0 H LEU A 17 2.130 -0.179 3.211 1.00 0.00 H new ATOM 0 HA LEU A 17 4.618 1.220 3.841 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.292 1.173 5.015 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.698 -0.438 5.572 1.00 0.00 H new ATOM 0 HG LEU A 17 4.865 1.513 6.061 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.683 2.681 7.906 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.920 3.029 6.336 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.169 1.863 7.452 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.753 0.469 8.316 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.240 -0.350 7.859 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.762 -0.770 7.038 1.00 0.00 H new ATOM 231 N VAL A 18 4.560 -2.050 4.318 1.00 0.00 N ATOM 232 CA VAL A 18 5.479 -3.222 4.519 1.00 0.00 C ATOM 233 C VAL A 18 6.458 -3.278 3.333 1.00 0.00 C ATOM 234 O VAL A 18 7.641 -3.514 3.507 1.00 0.00 O ATOM 235 CB VAL A 18 4.570 -4.464 4.565 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.411 -5.746 4.594 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.695 -4.424 5.824 1.00 0.00 C ATOM 0 H VAL A 18 3.574 -2.291 4.222 1.00 0.00 H new ATOM 0 HA VAL A 18 6.070 -3.156 5.433 1.00 0.00 H new ATOM 0 HB VAL A 18 3.944 -4.460 3.673 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.751 -6.613 4.626 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.031 -5.795 3.699 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.049 -5.742 5.478 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.054 -5.306 5.850 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.331 -4.411 6.709 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.077 -3.527 5.809 1.00 0.00 H new ATOM 247 N LEU A 19 5.957 -3.044 2.137 1.00 0.00 N ATOM 248 CA LEU A 19 6.819 -3.054 0.913 1.00 0.00 C ATOM 249 C LEU A 19 7.825 -1.893 0.989 1.00 0.00 C ATOM 250 O LEU A 19 8.978 -2.052 0.636 1.00 0.00 O ATOM 251 CB LEU A 19 5.854 -2.868 -0.266 1.00 0.00 C ATOM 252 CG LEU A 19 6.607 -2.989 -1.598 1.00 0.00 C ATOM 253 CD1 LEU A 19 5.873 -3.964 -2.522 1.00 0.00 C ATOM 254 CD2 LEU A 19 6.678 -1.615 -2.271 1.00 0.00 C ATOM 0 H LEU A 19 4.973 -2.844 1.959 1.00 0.00 H new ATOM 0 HA LEU A 19 7.393 -3.975 0.810 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.063 -3.617 -0.219 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.373 -1.892 -0.200 1.00 0.00 H new ATOM 0 HG LEU A 19 7.614 -3.359 -1.407 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.412 -4.046 -3.466 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.820 -4.944 -2.048 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.864 -3.597 -2.711 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.213 -1.700 -3.217 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.669 -1.248 -2.457 1.00 0.00 H new ATOM 0 HD23 LEU A 19 7.203 -0.917 -1.619 1.00 0.00 H new ATOM 266 N LEU A 20 7.390 -0.740 1.457 1.00 0.00 N ATOM 267 CA LEU A 20 8.301 0.447 1.578 1.00 0.00 C ATOM 268 C LEU A 20 9.477 0.120 2.512 1.00 0.00 C ATOM 269 O LEU A 20 10.593 0.540 2.272 1.00 0.00 O ATOM 270 CB LEU A 20 7.439 1.580 2.159 1.00 0.00 C ATOM 271 CG LEU A 20 7.637 2.860 1.339 1.00 0.00 C ATOM 272 CD1 LEU A 20 6.496 3.005 0.328 1.00 0.00 C ATOM 273 CD2 LEU A 20 7.644 4.073 2.274 1.00 0.00 C ATOM 0 H LEU A 20 6.432 -0.572 1.763 1.00 0.00 H new ATOM 0 HA LEU A 20 8.729 0.730 0.616 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.388 1.291 2.149 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.711 1.759 3.199 1.00 0.00 H new ATOM 0 HG LEU A 20 8.588 2.803 0.809 1.00 0.00 H new ATOM 0 HD11 LEU A 20 6.639 3.916 -0.254 1.00 0.00 H new ATOM 0 HD12 LEU A 20 6.491 2.144 -0.341 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.545 3.058 0.858 1.00 0.00 H new ATOM 0 HD21 LEU A 20 7.785 4.982 1.689 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.694 4.127 2.806 1.00 0.00 H new ATOM 0 HD23 LEU A 20 8.458 3.974 2.992 1.00 0.00 H new ATOM 285 N THR A 21 9.236 -0.632 3.564 1.00 0.00 N ATOM 286 CA THR A 21 10.341 -1.000 4.510 1.00 0.00 C ATOM 287 C THR A 21 11.265 -2.039 3.851 1.00 0.00 C ATOM 288 O THR A 21 12.456 -2.048 4.096 1.00 0.00 O ATOM 289 CB THR A 21 9.651 -1.580 5.755 1.00 0.00 C ATOM 290 OG1 THR A 21 8.766 -0.609 6.297 1.00 0.00 O ATOM 291 CG2 THR A 21 10.691 -1.950 6.816 1.00 0.00 C ATOM 0 H THR A 21 8.319 -1.007 3.808 1.00 0.00 H new ATOM 0 HA THR A 21 10.961 -0.144 4.774 1.00 0.00 H new ATOM 0 HB THR A 21 9.099 -2.474 5.466 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.945 -0.581 5.763 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.188 -2.359 7.692 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.376 -2.695 6.410 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.251 -1.060 7.102 1.00 0.00 H new ATOM 299 N LEU A 22 10.725 -2.905 3.019 1.00 0.00 N ATOM 300 CA LEU A 22 11.569 -3.938 2.340 1.00 0.00 C ATOM 301 C LEU A 22 12.447 -3.270 1.274 1.00 0.00 C ATOM 302 O LEU A 22 13.657 -3.293 1.382 1.00 0.00 O ATOM 303 CB LEU A 22 10.590 -4.942 1.703 1.00 0.00 C ATOM 304 CG LEU A 22 10.508 -6.235 2.528 1.00 0.00 C ATOM 305 CD1 LEU A 22 11.874 -6.926 2.571 1.00 0.00 C ATOM 306 CD2 LEU A 22 10.050 -5.920 3.957 1.00 0.00 C ATOM 0 H LEU A 22 9.733 -2.938 2.783 1.00 0.00 H new ATOM 0 HA LEU A 22 12.237 -4.443 3.038 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.600 -4.492 1.628 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.912 -5.175 0.688 1.00 0.00 H new ATOM 0 HG LEU A 22 9.786 -6.901 2.056 1.00 0.00 H new ATOM 0 HD11 LEU A 22 11.801 -7.841 3.159 1.00 0.00 H new ATOM 0 HD12 LEU A 22 12.190 -7.171 1.557 1.00 0.00 H new ATOM 0 HD13 LEU A 22 12.605 -6.259 3.028 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.995 -6.844 4.533 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.762 -5.241 4.426 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.066 -5.451 3.929 1.00 0.00 H new ATOM 318 N SER A 23 11.837 -2.677 0.262 1.00 0.00 N ATOM 319 CA SER A 23 12.591 -1.984 -0.839 1.00 0.00 C ATOM 320 C SER A 23 13.621 -2.922 -1.507 1.00 0.00 C ATOM 321 O SER A 23 14.741 -3.041 -1.042 1.00 0.00 O ATOM 322 CB SER A 23 13.269 -0.779 -0.175 1.00 0.00 C ATOM 323 OG SER A 23 12.281 0.199 0.132 1.00 0.00 O ATOM 0 H SER A 23 10.823 -2.646 0.155 1.00 0.00 H new ATOM 0 HA SER A 23 11.924 -1.674 -1.644 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.785 -1.091 0.733 1.00 0.00 H new ATOM 0 HB3 SER A 23 14.022 -0.357 -0.840 1.00 0.00 H new ATOM 0 HG SER A 23 11.884 0.000 1.006 1.00 0.00 H new ATOM 329 N PRO A 24 13.208 -3.566 -2.584 1.00 0.00 N ATOM 330 CA PRO A 24 14.114 -4.500 -3.313 1.00 0.00 C ATOM 331 C PRO A 24 15.157 -3.723 -4.138 1.00 0.00 C ATOM 332 O PRO A 24 14.998 -3.514 -5.328 1.00 0.00 O ATOM 333 CB PRO A 24 13.163 -5.302 -4.202 1.00 0.00 C ATOM 334 CG PRO A 24 11.972 -4.422 -4.404 1.00 0.00 C ATOM 335 CD PRO A 24 11.884 -3.492 -3.223 1.00 0.00 C ATOM 0 HA PRO A 24 14.697 -5.140 -2.650 1.00 0.00 H new ATOM 0 HB2 PRO A 24 13.632 -5.553 -5.153 1.00 0.00 H new ATOM 0 HB3 PRO A 24 12.881 -6.242 -3.728 1.00 0.00 H new ATOM 0 HG2 PRO A 24 12.068 -3.856 -5.330 1.00 0.00 H new ATOM 0 HG3 PRO A 24 11.065 -5.020 -4.488 1.00 0.00 H new ATOM 0 HD2 PRO A 24 11.653 -2.474 -3.538 1.00 0.00 H new ATOM 0 HD3 PRO A 24 11.096 -3.799 -2.536 1.00 0.00 H new ATOM 343 N HIS A 25 16.222 -3.299 -3.499 1.00 0.00 N ATOM 344 CA HIS A 25 17.299 -2.536 -4.207 1.00 0.00 C ATOM 345 C HIS A 25 18.523 -3.443 -4.396 1.00 0.00 C ATOM 346 O HIS A 25 19.041 -3.574 -5.490 1.00 0.00 O ATOM 347 CB HIS A 25 17.625 -1.349 -3.292 1.00 0.00 C ATOM 348 CG HIS A 25 18.538 -0.388 -4.006 1.00 0.00 C ATOM 349 ND1 HIS A 25 19.898 -0.625 -4.147 1.00 0.00 N ATOM 350 CD2 HIS A 25 18.301 0.813 -4.626 1.00 0.00 C ATOM 351 CE1 HIS A 25 20.421 0.410 -4.827 1.00 0.00 C ATOM 352 NE2 HIS A 25 19.492 1.315 -5.144 1.00 0.00 N ATOM 0 H HIS A 25 16.392 -3.451 -2.505 1.00 0.00 H new ATOM 0 HA HIS A 25 16.995 -2.195 -5.196 1.00 0.00 H new ATOM 0 HB2 HIS A 25 16.706 -0.841 -2.999 1.00 0.00 H new ATOM 0 HB3 HIS A 25 18.099 -1.703 -2.377 1.00 0.00 H new ATOM 0 HD2 HIS A 25 17.338 1.295 -4.701 1.00 0.00 H new ATOM 0 HE1 HIS A 25 21.466 0.499 -5.086 1.00 0.00 H new ATOM 0 HE2 HIS A 25 19.626 2.187 -5.656 1.00 0.00 H new ATOM 360 N TYR A 26 18.977 -4.067 -3.334 1.00 0.00 N ATOM 361 CA TYR A 26 20.160 -4.978 -3.424 1.00 0.00 C ATOM 362 C TYR A 26 19.672 -6.411 -3.680 1.00 0.00 C ATOM 363 O TYR A 26 20.204 -7.108 -4.524 1.00 0.00 O ATOM 364 CB TYR A 26 20.866 -4.867 -2.066 1.00 0.00 C ATOM 365 CG TYR A 26 22.309 -5.291 -2.204 1.00 0.00 C ATOM 366 CD1 TYR A 26 22.642 -6.651 -2.207 1.00 0.00 C ATOM 367 CD2 TYR A 26 23.315 -4.324 -2.327 1.00 0.00 C ATOM 368 CE1 TYR A 26 23.978 -7.045 -2.334 1.00 0.00 C ATOM 369 CE2 TYR A 26 24.653 -4.718 -2.453 1.00 0.00 C ATOM 370 CZ TYR A 26 24.984 -6.078 -2.456 1.00 0.00 C ATOM 371 OH TYR A 26 26.302 -6.466 -2.581 1.00 0.00 O ATOM 0 H TYR A 26 18.574 -3.982 -2.401 1.00 0.00 H new ATOM 0 HA TYR A 26 20.837 -4.715 -4.237 1.00 0.00 H new ATOM 0 HB2 TYR A 26 20.812 -3.842 -1.700 1.00 0.00 H new ATOM 0 HB3 TYR A 26 20.362 -5.494 -1.331 1.00 0.00 H new ATOM 0 HD1 TYR A 26 21.866 -7.397 -2.111 1.00 0.00 H new ATOM 0 HD2 TYR A 26 23.059 -3.275 -2.325 1.00 0.00 H new ATOM 0 HE1 TYR A 26 24.234 -8.094 -2.338 1.00 0.00 H new ATOM 0 HE2 TYR A 26 25.429 -3.973 -2.548 1.00 0.00 H new ATOM 0 HH TYR A 26 26.871 -5.672 -2.656 1.00 0.00 H new ATOM 381 N LYS A 27 18.662 -6.840 -2.957 1.00 0.00 N ATOM 382 CA LYS A 27 18.107 -8.220 -3.138 1.00 0.00 C ATOM 383 C LYS A 27 16.695 -8.166 -3.752 1.00 0.00 C ATOM 384 O LYS A 27 16.067 -7.114 -3.707 1.00 0.00 O ATOM 385 CB LYS A 27 18.084 -8.851 -1.735 1.00 0.00 C ATOM 386 CG LYS A 27 17.103 -8.111 -0.811 1.00 0.00 C ATOM 387 CD LYS A 27 16.835 -8.952 0.442 1.00 0.00 C ATOM 388 CE LYS A 27 15.421 -8.665 0.962 1.00 0.00 C ATOM 389 NZ LYS A 27 15.334 -9.327 2.298 1.00 0.00 N ATOM 390 OXT LYS A 27 16.264 -9.185 -4.262 1.00 0.00 O ATOM 0 H LYS A 27 18.194 -6.285 -2.241 1.00 0.00 H new ATOM 0 HA LYS A 27 18.714 -8.811 -3.824 1.00 0.00 H new ATOM 0 HB2 LYS A 27 17.797 -9.900 -1.809 1.00 0.00 H new ATOM 0 HB3 LYS A 27 19.085 -8.824 -1.304 1.00 0.00 H new ATOM 0 HG2 LYS A 27 17.515 -7.142 -0.529 1.00 0.00 H new ATOM 0 HG3 LYS A 27 16.168 -7.918 -1.338 1.00 0.00 H new ATOM 0 HD2 LYS A 27 16.940 -10.012 0.210 1.00 0.00 H new ATOM 0 HD3 LYS A 27 17.571 -8.720 1.212 1.00 0.00 H new ATOM 0 HE2 LYS A 27 15.246 -7.592 1.045 1.00 0.00 H new ATOM 0 HE3 LYS A 27 14.667 -9.059 0.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 14.390 -9.166 2.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 15.495 -10.349 2.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 16.056 -8.928 2.931 1.00 0.00 H new TER 404 LYS A 27