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 Set 1.1: A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 8 SER OG : rot 130:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -140:sc= 0.0276 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 83:sc= 0.562 USER MOD Single : A 23 SER OG : rot -37:sc= 0.909 USER MOD Single : A 25 HIS : no HE2:sc= -0.528 K(o=-0.53,f=-2.7!) 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 -23.227 -10.209 -5.068 1.00 0.00 N ATOM 2 CA MET A 1 -22.770 -11.632 -5.000 1.00 0.00 C ATOM 3 C MET A 1 -21.243 -11.669 -4.837 1.00 0.00 C ATOM 4 O MET A 1 -20.509 -11.915 -5.779 1.00 0.00 O ATOM 5 CB MET A 1 -23.217 -12.276 -6.323 1.00 0.00 C ATOM 6 CG MET A 1 -23.233 -13.802 -6.183 1.00 0.00 C ATOM 7 SD MET A 1 -24.738 -14.317 -5.318 1.00 0.00 S ATOM 8 CE MET A 1 -24.649 -16.077 -5.731 1.00 0.00 C ATOM 0 H1 MET A 1 -24.110 -10.102 -4.530 1.00 0.00 H new ATOM 0 H2 MET A 1 -22.497 -9.590 -4.662 1.00 0.00 H new ATOM 0 H3 MET A 1 -23.392 -9.944 -6.060 1.00 0.00 H new ATOM 0 HA MET A 1 -23.192 -12.171 -4.152 1.00 0.00 H new ATOM 0 HB2 MET A 1 -24.210 -11.917 -6.595 1.00 0.00 H new ATOM 0 HB3 MET A 1 -22.541 -11.983 -7.126 1.00 0.00 H new ATOM 0 HG2 MET A 1 -23.190 -14.268 -7.167 1.00 0.00 H new ATOM 0 HG3 MET A 1 -22.353 -14.136 -5.633 1.00 0.00 H new ATOM 0 HE1 MET A 1 -25.499 -16.598 -5.289 1.00 0.00 H new ATOM 0 HE2 MET A 1 -24.672 -16.198 -6.814 1.00 0.00 H new ATOM 0 HE3 MET A 1 -23.722 -16.496 -5.339 1.00 0.00 H new ATOM 20 N ASP A 2 -20.770 -11.412 -3.641 1.00 0.00 N ATOM 21 CA ASP A 2 -19.296 -11.410 -3.373 1.00 0.00 C ATOM 22 C ASP A 2 -19.026 -11.662 -1.881 1.00 0.00 C ATOM 23 O ASP A 2 -19.792 -11.247 -1.031 1.00 0.00 O ATOM 24 CB ASP A 2 -18.796 -10.018 -3.803 1.00 0.00 C ATOM 25 CG ASP A 2 -19.638 -8.901 -3.166 1.00 0.00 C ATOM 26 OD1 ASP A 2 -20.651 -8.539 -3.747 1.00 0.00 O ATOM 27 OD2 ASP A 2 -19.253 -8.427 -2.110 1.00 0.00 O ATOM 0 H ASP A 2 -21.350 -11.201 -2.829 1.00 0.00 H new ATOM 0 HA ASP A 2 -18.780 -12.199 -3.920 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -17.752 -9.899 -3.514 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -18.838 -9.934 -4.889 1.00 0.00 H new ATOM 32 N ARG A 3 -17.946 -12.339 -1.562 1.00 0.00 N ATOM 33 CA ARG A 3 -17.615 -12.627 -0.127 1.00 0.00 C ATOM 34 C ARG A 3 -16.123 -12.981 0.034 1.00 0.00 C ATOM 35 O ARG A 3 -15.771 -13.905 0.748 1.00 0.00 O ATOM 36 CB ARG A 3 -18.515 -13.816 0.246 1.00 0.00 C ATOM 37 CG ARG A 3 -19.039 -13.654 1.679 1.00 0.00 C ATOM 38 CD ARG A 3 -18.246 -14.557 2.631 1.00 0.00 C ATOM 39 NE ARG A 3 -17.279 -13.651 3.317 1.00 0.00 N ATOM 40 CZ ARG A 3 -17.335 -13.492 4.611 1.00 0.00 C ATOM 41 NH1 ARG A 3 -18.131 -12.587 5.119 1.00 0.00 N ATOM 42 NH2 ARG A 3 -16.593 -14.238 5.388 1.00 0.00 N ATOM 0 H ARG A 3 -17.276 -12.706 -2.238 1.00 0.00 H new ATOM 0 HA ARG A 3 -17.786 -11.766 0.519 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -19.351 -13.881 -0.450 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -17.955 -14.747 0.159 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -18.950 -12.614 1.992 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -20.098 -13.910 1.719 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -18.904 -15.046 3.349 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -17.728 -15.345 2.085 1.00 0.00 H new ATOM 0 HE ARG A 3 -16.573 -13.155 2.773 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -18.704 -12.009 4.504 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -18.178 -12.459 6.130 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -15.974 -14.940 4.982 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -16.633 -14.118 6.400 1.00 0.00 H new ATOM 56 N GLU A 4 -15.247 -12.250 -0.621 1.00 0.00 N ATOM 57 CA GLU A 4 -13.777 -12.533 -0.516 1.00 0.00 C ATOM 58 C GLU A 4 -12.995 -11.237 -0.249 1.00 0.00 C ATOM 59 O GLU A 4 -12.289 -11.128 0.739 1.00 0.00 O ATOM 60 CB GLU A 4 -13.383 -13.137 -1.869 1.00 0.00 C ATOM 61 CG GLU A 4 -13.705 -14.635 -1.885 1.00 0.00 C ATOM 62 CD GLU A 4 -13.820 -15.127 -3.330 1.00 0.00 C ATOM 63 OE1 GLU A 4 -12.810 -15.527 -3.885 1.00 0.00 O ATOM 64 OE2 GLU A 4 -14.920 -15.095 -3.857 1.00 0.00 O ATOM 0 H GLU A 4 -15.489 -11.466 -1.227 1.00 0.00 H new ATOM 0 HA GLU A 4 -13.551 -13.209 0.309 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -13.919 -12.632 -2.672 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -12.319 -12.983 -2.050 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -12.925 -15.189 -1.364 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -14.638 -14.821 -1.353 1.00 0.00 H new ATOM 71 N MET A 5 -13.114 -10.260 -1.121 1.00 0.00 N ATOM 72 CA MET A 5 -12.380 -8.965 -0.931 1.00 0.00 C ATOM 73 C MET A 5 -13.364 -7.805 -0.684 1.00 0.00 C ATOM 74 O MET A 5 -13.135 -6.692 -1.126 1.00 0.00 O ATOM 75 CB MET A 5 -11.601 -8.767 -2.236 1.00 0.00 C ATOM 76 CG MET A 5 -10.235 -8.139 -1.944 1.00 0.00 C ATOM 77 SD MET A 5 -9.312 -7.957 -3.492 1.00 0.00 S ATOM 78 CE MET A 5 -8.104 -6.743 -2.909 1.00 0.00 C ATOM 0 H MET A 5 -13.691 -10.305 -1.961 1.00 0.00 H new ATOM 0 HA MET A 5 -11.722 -8.985 -0.062 1.00 0.00 H new ATOM 0 HB2 MET A 5 -11.469 -9.725 -2.739 1.00 0.00 H new ATOM 0 HB3 MET A 5 -12.167 -8.127 -2.913 1.00 0.00 H new ATOM 0 HG2 MET A 5 -10.364 -7.167 -1.468 1.00 0.00 H new ATOM 0 HG3 MET A 5 -9.677 -8.764 -1.247 1.00 0.00 H new ATOM 0 HE1 MET A 5 -7.424 -6.487 -3.722 1.00 0.00 H new ATOM 0 HE2 MET A 5 -8.623 -5.845 -2.573 1.00 0.00 H new ATOM 0 HE3 MET A 5 -7.535 -7.165 -2.080 1.00 0.00 H new ATOM 88 N ALA A 6 -14.449 -8.056 0.019 1.00 0.00 N ATOM 89 CA ALA A 6 -15.454 -6.970 0.303 1.00 0.00 C ATOM 90 C ALA A 6 -14.814 -5.825 1.108 1.00 0.00 C ATOM 91 O ALA A 6 -15.094 -4.664 0.866 1.00 0.00 O ATOM 92 CB ALA A 6 -16.571 -7.633 1.114 1.00 0.00 C ATOM 0 H ALA A 6 -14.683 -8.969 0.410 1.00 0.00 H new ATOM 0 HA ALA A 6 -15.832 -6.532 -0.621 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -17.335 -6.893 1.353 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -17.016 -8.439 0.530 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -16.158 -8.039 2.037 1.00 0.00 H new ATOM 98 N ALA A 7 -13.957 -6.144 2.054 1.00 0.00 N ATOM 99 CA ALA A 7 -13.292 -5.081 2.870 1.00 0.00 C ATOM 100 C ALA A 7 -12.001 -4.632 2.163 1.00 0.00 C ATOM 101 O ALA A 7 -12.070 -3.845 1.238 1.00 0.00 O ATOM 102 CB ALA A 7 -13.035 -5.724 4.242 1.00 0.00 C ATOM 0 H ALA A 7 -13.691 -7.099 2.294 1.00 0.00 H new ATOM 0 HA ALA A 7 -13.896 -4.181 2.991 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -12.548 -5.002 4.897 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -13.983 -6.032 4.683 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -12.392 -6.595 4.121 1.00 0.00 H new ATOM 108 N SER A 8 -10.837 -5.112 2.572 1.00 0.00 N ATOM 109 CA SER A 8 -9.538 -4.714 1.923 1.00 0.00 C ATOM 110 C SER A 8 -9.332 -3.183 1.888 1.00 0.00 C ATOM 111 O SER A 8 -8.504 -2.692 1.138 1.00 0.00 O ATOM 112 CB SER A 8 -9.589 -5.290 0.505 1.00 0.00 C ATOM 113 OG SER A 8 -8.345 -5.919 0.222 1.00 0.00 O ATOM 0 H SER A 8 -10.735 -5.774 3.342 1.00 0.00 H new ATOM 0 HA SER A 8 -8.695 -5.101 2.495 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.404 -6.009 0.418 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.785 -4.498 -0.218 1.00 0.00 H new ATOM 0 HG SER A 8 -8.506 -6.821 -0.125 1.00 0.00 H new ATOM 119 N ALA A 9 -10.055 -2.428 2.689 1.00 0.00 N ATOM 120 CA ALA A 9 -9.886 -0.940 2.697 1.00 0.00 C ATOM 121 C ALA A 9 -8.609 -0.584 3.465 1.00 0.00 C ATOM 122 O ALA A 9 -7.838 0.259 3.041 1.00 0.00 O ATOM 123 CB ALA A 9 -11.123 -0.378 3.405 1.00 0.00 C ATOM 0 H ALA A 9 -10.757 -2.783 3.339 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.795 -0.526 1.693 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.058 0.709 3.443 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -12.019 -0.669 2.857 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -11.173 -0.774 4.419 1.00 0.00 H new ATOM 129 N GLY A 10 -8.382 -1.234 4.585 1.00 0.00 N ATOM 130 CA GLY A 10 -7.153 -0.959 5.391 1.00 0.00 C ATOM 131 C GLY A 10 -6.072 -2.011 5.090 1.00 0.00 C ATOM 132 O GLY A 10 -5.244 -2.297 5.935 1.00 0.00 O ATOM 0 H GLY A 10 -9.000 -1.946 4.974 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -6.775 0.037 5.162 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.396 -0.971 6.453 1.00 0.00 H new ATOM 136 N GLY A 11 -6.069 -2.587 3.905 1.00 0.00 N ATOM 137 CA GLY A 11 -5.045 -3.618 3.550 1.00 0.00 C ATOM 138 C GLY A 11 -4.061 -3.060 2.514 1.00 0.00 C ATOM 139 O GLY A 11 -2.868 -3.277 2.623 1.00 0.00 O ATOM 0 H GLY A 11 -6.741 -2.381 3.165 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.505 -3.926 4.445 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.536 -4.506 3.153 1.00 0.00 H new ATOM 143 N ALA A 12 -4.553 -2.352 1.514 1.00 0.00 N ATOM 144 CA ALA A 12 -3.654 -1.775 0.455 1.00 0.00 C ATOM 145 C ALA A 12 -2.575 -0.872 1.075 1.00 0.00 C ATOM 146 O ALA A 12 -1.398 -1.074 0.843 1.00 0.00 O ATOM 147 CB ALA A 12 -4.565 -0.966 -0.477 1.00 0.00 C ATOM 0 H ALA A 12 -5.545 -2.149 1.388 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.126 -2.562 -0.083 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.968 -0.519 -1.272 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.316 -1.625 -0.914 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.060 -0.178 0.091 1.00 0.00 H new ATOM 153 N VAL A 13 -2.968 0.110 1.858 1.00 0.00 N ATOM 154 CA VAL A 13 -1.974 1.037 2.505 1.00 0.00 C ATOM 155 C VAL A 13 -0.975 0.232 3.362 1.00 0.00 C ATOM 156 O VAL A 13 0.202 0.545 3.401 1.00 0.00 O ATOM 157 CB VAL A 13 -2.807 2.001 3.371 1.00 0.00 C ATOM 158 CG1 VAL A 13 -1.888 2.924 4.177 1.00 0.00 C ATOM 159 CG2 VAL A 13 -3.703 2.865 2.473 1.00 0.00 C ATOM 0 H VAL A 13 -3.943 0.311 2.079 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.383 1.584 1.770 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.418 1.409 4.052 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.492 3.599 4.784 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.250 2.325 4.827 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.268 3.506 3.495 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.290 3.545 3.091 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.083 3.442 1.787 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.374 2.223 1.902 1.00 0.00 H new ATOM 169 N PHE A 14 -1.443 -0.799 4.034 1.00 0.00 N ATOM 170 CA PHE A 14 -0.543 -1.644 4.887 1.00 0.00 C ATOM 171 C PHE A 14 0.502 -2.362 4.013 1.00 0.00 C ATOM 172 O PHE A 14 1.673 -2.382 4.341 1.00 0.00 O ATOM 173 CB PHE A 14 -1.471 -2.652 5.579 1.00 0.00 C ATOM 174 CG PHE A 14 -0.685 -3.517 6.538 1.00 0.00 C ATOM 175 CD1 PHE A 14 -0.342 -3.030 7.805 1.00 0.00 C ATOM 176 CD2 PHE A 14 -0.299 -4.809 6.157 1.00 0.00 C ATOM 177 CE1 PHE A 14 0.385 -3.834 8.691 1.00 0.00 C ATOM 178 CE2 PHE A 14 0.429 -5.611 7.043 1.00 0.00 C ATOM 179 CZ PHE A 14 0.771 -5.124 8.309 1.00 0.00 C ATOM 0 H PHE A 14 -2.420 -1.092 4.026 1.00 0.00 H new ATOM 0 HA PHE A 14 0.014 -1.051 5.613 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.257 -2.123 6.117 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.961 -3.277 4.833 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.638 -2.034 8.099 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.563 -5.186 5.180 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.648 -3.459 9.669 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.727 -6.607 6.749 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.333 -5.744 8.992 1.00 0.00 H new ATOM 189 N VAL A 15 0.083 -2.944 2.907 1.00 0.00 N ATOM 190 CA VAL A 15 1.038 -3.663 1.995 1.00 0.00 C ATOM 191 C VAL A 15 2.068 -2.670 1.425 1.00 0.00 C ATOM 192 O VAL A 15 3.232 -3.000 1.292 1.00 0.00 O ATOM 193 CB VAL A 15 0.172 -4.279 0.881 1.00 0.00 C ATOM 194 CG1 VAL A 15 1.059 -4.871 -0.221 1.00 0.00 C ATOM 195 CG2 VAL A 15 -0.700 -5.398 1.464 1.00 0.00 C ATOM 0 H VAL A 15 -0.888 -2.951 2.596 1.00 0.00 H new ATOM 0 HA VAL A 15 1.603 -4.436 2.516 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.456 -3.494 0.459 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.431 -5.302 -1.001 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.681 -4.085 -0.649 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.696 -5.647 0.203 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.312 -5.832 0.673 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.062 -6.170 1.894 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.347 -4.988 2.240 1.00 0.00 H new ATOM 205 N GLY A 16 1.648 -1.465 1.098 1.00 0.00 N ATOM 206 CA GLY A 16 2.592 -0.442 0.548 1.00 0.00 C ATOM 207 C GLY A 16 3.676 -0.143 1.590 1.00 0.00 C ATOM 208 O GLY A 16 4.844 -0.057 1.264 1.00 0.00 O ATOM 0 H GLY A 16 0.683 -1.148 1.191 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.047 -0.808 -0.373 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.052 0.470 0.296 1.00 0.00 H new ATOM 212 N LEU A 17 3.290 0.002 2.838 1.00 0.00 N ATOM 213 CA LEU A 17 4.284 0.283 3.920 1.00 0.00 C ATOM 214 C LEU A 17 5.182 -0.945 4.103 1.00 0.00 C ATOM 215 O LEU A 17 6.384 -0.819 4.182 1.00 0.00 O ATOM 216 CB LEU A 17 3.457 0.554 5.184 1.00 0.00 C ATOM 217 CG LEU A 17 4.324 1.244 6.243 1.00 0.00 C ATOM 218 CD1 LEU A 17 3.437 2.103 7.145 1.00 0.00 C ATOM 219 CD2 LEU A 17 5.041 0.190 7.095 1.00 0.00 C ATOM 0 H LEU A 17 2.322 -0.063 3.153 1.00 0.00 H new ATOM 0 HA LEU A 17 4.929 1.132 3.691 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.600 1.181 4.940 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.064 -0.383 5.579 1.00 0.00 H new ATOM 0 HG LEU A 17 5.064 1.872 5.747 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.052 2.594 7.899 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.928 2.857 6.544 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.697 1.471 7.636 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.656 0.686 7.846 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.303 -0.442 7.590 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.675 -0.425 6.456 1.00 0.00 H new ATOM 231 N VAL A 18 4.612 -2.128 4.160 1.00 0.00 N ATOM 232 CA VAL A 18 5.448 -3.362 4.326 1.00 0.00 C ATOM 233 C VAL A 18 6.390 -3.501 3.118 1.00 0.00 C ATOM 234 O VAL A 18 7.514 -3.927 3.265 1.00 0.00 O ATOM 235 CB VAL A 18 4.469 -4.544 4.411 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.240 -5.870 4.444 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.628 -4.428 5.688 1.00 0.00 C ATOM 0 H VAL A 18 3.607 -2.292 4.099 1.00 0.00 H new ATOM 0 HA VAL A 18 6.068 -3.323 5.222 1.00 0.00 H new ATOM 0 HB VAL A 18 3.821 -4.522 3.535 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.535 -6.699 4.504 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.837 -5.966 3.537 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.896 -5.888 5.314 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.935 -5.268 5.745 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.284 -4.440 6.558 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.066 -3.494 5.670 1.00 0.00 H new ATOM 247 N LEU A 19 5.940 -3.136 1.937 1.00 0.00 N ATOM 248 CA LEU A 19 6.812 -3.236 0.722 1.00 0.00 C ATOM 249 C LEU A 19 7.864 -2.111 0.714 1.00 0.00 C ATOM 250 O LEU A 19 8.972 -2.305 0.249 1.00 0.00 O ATOM 251 CB LEU A 19 5.863 -3.105 -0.477 1.00 0.00 C ATOM 252 CG LEU A 19 6.646 -3.239 -1.790 1.00 0.00 C ATOM 253 CD1 LEU A 19 6.057 -4.371 -2.636 1.00 0.00 C ATOM 254 CD2 LEU A 19 6.561 -1.924 -2.571 1.00 0.00 C ATOM 0 H LEU A 19 5.003 -2.772 1.764 1.00 0.00 H new ATOM 0 HA LEU A 19 7.363 -4.176 0.696 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.092 -3.873 -0.425 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.355 -2.141 -0.445 1.00 0.00 H new ATOM 0 HG LEU A 19 7.688 -3.465 -1.563 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.618 -4.460 -3.566 1.00 0.00 H new ATOM 0 HD12 LEU A 19 6.120 -5.309 -2.084 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.013 -4.152 -2.861 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.117 -2.018 -3.504 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.518 -1.699 -2.792 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.988 -1.118 -1.974 1.00 0.00 H new ATOM 266 N LEU A 20 7.531 -0.945 1.221 1.00 0.00 N ATOM 267 CA LEU A 20 8.510 0.190 1.244 1.00 0.00 C ATOM 268 C LEU A 20 9.432 0.087 2.469 1.00 0.00 C ATOM 269 O LEU A 20 10.609 0.383 2.383 1.00 0.00 O ATOM 270 CB LEU A 20 7.670 1.472 1.321 1.00 0.00 C ATOM 271 CG LEU A 20 8.291 2.558 0.434 1.00 0.00 C ATOM 272 CD1 LEU A 20 7.791 2.402 -1.005 1.00 0.00 C ATOM 273 CD2 LEU A 20 7.892 3.941 0.961 1.00 0.00 C ATOM 0 H LEU A 20 6.618 -0.731 1.622 1.00 0.00 H new ATOM 0 HA LEU A 20 9.148 0.178 0.360 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.649 1.268 0.999 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.616 1.820 2.353 1.00 0.00 H new ATOM 0 HG LEU A 20 9.376 2.457 0.453 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.235 3.176 -1.631 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.076 1.421 -1.385 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.705 2.498 -1.025 1.00 0.00 H new ATOM 0 HD21 LEU A 20 8.334 4.712 0.330 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.806 4.037 0.945 1.00 0.00 H new ATOM 0 HD23 LEU A 20 8.252 4.059 1.983 1.00 0.00 H new ATOM 285 N THR A 21 8.905 -0.320 3.601 1.00 0.00 N ATOM 286 CA THR A 21 9.732 -0.440 4.845 1.00 0.00 C ATOM 287 C THR A 21 10.406 -1.818 4.928 1.00 0.00 C ATOM 288 O THR A 21 11.601 -1.906 5.137 1.00 0.00 O ATOM 289 CB THR A 21 8.749 -0.250 6.010 1.00 0.00 C ATOM 290 OG1 THR A 21 7.945 0.908 5.794 1.00 0.00 O ATOM 291 CG2 THR A 21 9.521 -0.105 7.325 1.00 0.00 C ATOM 0 H THR A 21 7.925 -0.577 3.716 1.00 0.00 H new ATOM 0 HA THR A 21 10.534 0.298 4.864 1.00 0.00 H new ATOM 0 HB THR A 21 8.101 -1.125 6.067 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.198 0.682 5.201 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.818 0.029 8.147 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.115 -1.002 7.499 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.180 0.761 7.266 1.00 0.00 H new ATOM 299 N LEU A 22 9.654 -2.884 4.771 1.00 0.00 N ATOM 300 CA LEU A 22 10.252 -4.258 4.843 1.00 0.00 C ATOM 301 C LEU A 22 10.762 -4.690 3.462 1.00 0.00 C ATOM 302 O LEU A 22 11.868 -5.181 3.347 1.00 0.00 O ATOM 303 CB LEU A 22 9.124 -5.186 5.316 1.00 0.00 C ATOM 304 CG LEU A 22 9.529 -5.892 6.612 1.00 0.00 C ATOM 305 CD1 LEU A 22 8.274 -6.306 7.382 1.00 0.00 C ATOM 306 CD2 LEU A 22 10.352 -7.138 6.276 1.00 0.00 C ATOM 0 H LEU A 22 8.649 -2.861 4.596 1.00 0.00 H new ATOM 0 HA LEU A 22 11.103 -4.290 5.523 1.00 0.00 H new ATOM 0 HB2 LEU A 22 8.213 -4.610 5.477 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.903 -5.924 4.545 1.00 0.00 H new ATOM 0 HG LEU A 22 10.124 -5.214 7.224 1.00 0.00 H new ATOM 0 HD11 LEU A 22 8.563 -6.809 8.305 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.685 -5.421 7.620 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.679 -6.984 6.770 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.642 -7.642 7.198 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.755 -7.814 5.664 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.247 -6.846 5.726 1.00 0.00 H new ATOM 318 N SER A 23 9.950 -4.505 2.436 1.00 0.00 N ATOM 319 CA SER A 23 10.306 -4.879 1.023 1.00 0.00 C ATOM 320 C SER A 23 10.372 -6.406 0.846 1.00 0.00 C ATOM 321 O SER A 23 11.012 -7.090 1.623 1.00 0.00 O ATOM 322 CB SER A 23 11.660 -4.227 0.700 1.00 0.00 C ATOM 323 OG SER A 23 11.626 -2.845 1.046 1.00 0.00 O ATOM 0 H SER A 23 9.021 -4.094 2.528 1.00 0.00 H new ATOM 0 HA SER A 23 9.538 -4.522 0.337 1.00 0.00 H new ATOM 0 HB2 SER A 23 12.456 -4.729 1.250 1.00 0.00 H new ATOM 0 HB3 SER A 23 11.885 -4.340 -0.361 1.00 0.00 H new ATOM 0 HG SER A 23 10.740 -2.479 0.844 1.00 0.00 H new ATOM 329 N PRO A 24 9.706 -6.903 -0.179 1.00 0.00 N ATOM 330 CA PRO A 24 9.699 -8.371 -0.450 1.00 0.00 C ATOM 331 C PRO A 24 11.026 -8.857 -1.065 1.00 0.00 C ATOM 332 O PRO A 24 11.299 -10.042 -1.065 1.00 0.00 O ATOM 333 CB PRO A 24 8.539 -8.554 -1.425 1.00 0.00 C ATOM 334 CG PRO A 24 8.378 -7.233 -2.105 1.00 0.00 C ATOM 335 CD PRO A 24 8.902 -6.170 -1.175 1.00 0.00 C ATOM 0 HA PRO A 24 9.586 -8.956 0.463 1.00 0.00 H new ATOM 0 HB2 PRO A 24 8.753 -9.343 -2.146 1.00 0.00 H new ATOM 0 HB3 PRO A 24 7.627 -8.840 -0.901 1.00 0.00 H new ATOM 0 HG2 PRO A 24 8.925 -7.219 -3.048 1.00 0.00 H new ATOM 0 HG3 PRO A 24 7.330 -7.050 -2.342 1.00 0.00 H new ATOM 0 HD2 PRO A 24 9.507 -5.439 -1.711 1.00 0.00 H new ATOM 0 HD3 PRO A 24 8.087 -5.623 -0.701 1.00 0.00 H new ATOM 343 N HIS A 25 11.837 -7.956 -1.580 1.00 0.00 N ATOM 344 CA HIS A 25 13.156 -8.326 -2.205 1.00 0.00 C ATOM 345 C HIS A 25 12.972 -9.375 -3.321 1.00 0.00 C ATOM 346 O HIS A 25 13.700 -10.351 -3.397 1.00 0.00 O ATOM 347 CB HIS A 25 14.028 -8.867 -1.060 1.00 0.00 C ATOM 348 CG HIS A 25 14.510 -7.731 -0.197 1.00 0.00 C ATOM 349 ND1 HIS A 25 13.755 -7.219 0.847 1.00 0.00 N ATOM 350 CD2 HIS A 25 15.672 -6.999 -0.213 1.00 0.00 C ATOM 351 CE1 HIS A 25 14.463 -6.225 1.411 1.00 0.00 C ATOM 352 NE2 HIS A 25 15.640 -6.048 0.804 1.00 0.00 N ATOM 0 H HIS A 25 11.635 -6.956 -1.594 1.00 0.00 H new ATOM 0 HA HIS A 25 13.625 -7.466 -2.683 1.00 0.00 H new ATOM 0 HB2 HIS A 25 13.456 -9.573 -0.459 1.00 0.00 H new ATOM 0 HB3 HIS A 25 14.880 -9.412 -1.467 1.00 0.00 H new ATOM 0 HD1 HIS A 25 12.830 -7.539 1.135 1.00 0.00 H new ATOM 0 HD2 HIS A 25 16.486 -7.139 -0.908 1.00 0.00 H new ATOM 0 HE1 HIS A 25 14.122 -5.640 2.253 1.00 0.00 H new ATOM 360 N TYR A 26 12.002 -9.175 -4.186 1.00 0.00 N ATOM 361 CA TYR A 26 11.752 -10.143 -5.300 1.00 0.00 C ATOM 362 C TYR A 26 11.365 -9.389 -6.581 1.00 0.00 C ATOM 363 O TYR A 26 10.636 -8.412 -6.535 1.00 0.00 O ATOM 364 CB TYR A 26 10.592 -11.023 -4.820 1.00 0.00 C ATOM 365 CG TYR A 26 10.699 -12.399 -5.440 1.00 0.00 C ATOM 366 CD1 TYR A 26 10.254 -12.618 -6.751 1.00 0.00 C ATOM 367 CD2 TYR A 26 11.244 -13.455 -4.702 1.00 0.00 C ATOM 368 CE1 TYR A 26 10.353 -13.892 -7.320 1.00 0.00 C ATOM 369 CE2 TYR A 26 11.344 -14.730 -5.271 1.00 0.00 C ATOM 370 CZ TYR A 26 10.898 -14.949 -6.580 1.00 0.00 C ATOM 371 OH TYR A 26 10.996 -16.207 -7.139 1.00 0.00 O ATOM 0 H TYR A 26 11.369 -8.375 -4.165 1.00 0.00 H new ATOM 0 HA TYR A 26 12.636 -10.735 -5.535 1.00 0.00 H new ATOM 0 HB2 TYR A 26 10.610 -11.102 -3.733 1.00 0.00 H new ATOM 0 HB3 TYR A 26 9.641 -10.565 -5.091 1.00 0.00 H new ATOM 0 HD1 TYR A 26 9.835 -11.803 -7.322 1.00 0.00 H new ATOM 0 HD2 TYR A 26 11.588 -13.286 -3.692 1.00 0.00 H new ATOM 0 HE1 TYR A 26 10.009 -14.061 -8.330 1.00 0.00 H new ATOM 0 HE2 TYR A 26 11.765 -15.545 -4.700 1.00 0.00 H new ATOM 0 HH TYR A 26 11.398 -16.823 -6.491 1.00 0.00 H new ATOM 381 N LYS A 27 11.847 -9.841 -7.715 1.00 0.00 N ATOM 382 CA LYS A 27 11.520 -9.172 -9.013 1.00 0.00 C ATOM 383 C LYS A 27 11.328 -10.230 -10.112 1.00 0.00 C ATOM 384 O LYS A 27 10.208 -10.371 -10.572 1.00 0.00 O ATOM 385 CB LYS A 27 12.718 -8.258 -9.310 1.00 0.00 C ATOM 386 CG LYS A 27 12.393 -7.341 -10.494 1.00 0.00 C ATOM 387 CD LYS A 27 12.296 -5.890 -10.017 1.00 0.00 C ATOM 388 CE LYS A 27 11.914 -4.986 -11.195 1.00 0.00 C ATOM 389 NZ LYS A 27 11.990 -3.590 -10.672 1.00 0.00 N ATOM 390 OXT LYS A 27 12.297 -10.881 -10.474 1.00 0.00 O ATOM 0 H LYS A 27 12.459 -10.653 -7.796 1.00 0.00 H new ATOM 0 HA LYS A 27 10.594 -8.599 -8.970 1.00 0.00 H new ATOM 0 HB2 LYS A 27 12.957 -7.660 -8.431 1.00 0.00 H new ATOM 0 HB3 LYS A 27 13.598 -8.860 -9.536 1.00 0.00 H new ATOM 0 HG2 LYS A 27 13.165 -7.431 -11.258 1.00 0.00 H new ATOM 0 HG3 LYS A 27 11.453 -7.646 -10.954 1.00 0.00 H new ATOM 0 HD2 LYS A 27 11.552 -5.806 -9.225 1.00 0.00 H new ATOM 0 HD3 LYS A 27 13.249 -5.571 -9.595 1.00 0.00 H new ATOM 0 HE2 LYS A 27 12.595 -5.128 -12.034 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.911 -5.215 -11.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.740 -2.922 -11.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.326 -3.480 -9.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 12.957 -3.395 -10.343 1.00 0.00 H new TER 404 LYS A 27