USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=4 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 84:sc= 1.2 USER MOD Single : A 23 SER OG : rot 98:sc= 0.101 USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=-0.21) 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 -8.843 2.617 -16.352 1.00 0.00 N ATOM 2 CA MET A 1 -9.061 2.639 -14.872 1.00 0.00 C ATOM 3 C MET A 1 -8.783 1.247 -14.291 1.00 0.00 C ATOM 4 O MET A 1 -9.463 0.289 -14.614 1.00 0.00 O ATOM 5 CB MET A 1 -10.530 3.042 -14.668 1.00 0.00 C ATOM 6 CG MET A 1 -10.648 3.996 -13.475 1.00 0.00 C ATOM 7 SD MET A 1 -12.346 3.966 -12.847 1.00 0.00 S ATOM 8 CE MET A 1 -12.865 5.579 -13.487 1.00 0.00 C ATOM 0 H1 MET A 1 -9.032 3.561 -16.745 1.00 0.00 H new ATOM 0 H2 MET A 1 -7.859 2.348 -16.554 1.00 0.00 H new ATOM 0 H3 MET A 1 -9.487 1.926 -16.787 1.00 0.00 H new ATOM 0 HA MET A 1 -8.395 3.338 -14.366 1.00 0.00 H new ATOM 0 HB2 MET A 1 -10.913 3.523 -15.568 1.00 0.00 H new ATOM 0 HB3 MET A 1 -11.139 2.155 -14.497 1.00 0.00 H new ATOM 0 HG2 MET A 1 -9.953 3.701 -12.689 1.00 0.00 H new ATOM 0 HG3 MET A 1 -10.378 5.008 -13.776 1.00 0.00 H new ATOM 0 HE1 MET A 1 -13.902 5.765 -13.208 1.00 0.00 H new ATOM 0 HE2 MET A 1 -12.231 6.359 -13.066 1.00 0.00 H new ATOM 0 HE3 MET A 1 -12.775 5.586 -14.573 1.00 0.00 H new ATOM 20 N ASP A 2 -7.786 1.132 -13.443 1.00 0.00 N ATOM 21 CA ASP A 2 -7.441 -0.193 -12.832 1.00 0.00 C ATOM 22 C ASP A 2 -7.236 -0.049 -11.314 1.00 0.00 C ATOM 23 O ASP A 2 -6.970 1.033 -10.820 1.00 0.00 O ATOM 24 CB ASP A 2 -6.138 -0.625 -13.522 1.00 0.00 C ATOM 25 CG ASP A 2 -6.384 -0.848 -15.019 1.00 0.00 C ATOM 26 OD1 ASP A 2 -6.799 -1.939 -15.377 1.00 0.00 O ATOM 27 OD2 ASP A 2 -6.159 0.078 -15.784 1.00 0.00 O ATOM 0 H ASP A 2 -7.192 1.906 -13.146 1.00 0.00 H new ATOM 0 HA ASP A 2 -8.234 -0.928 -12.969 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -5.372 0.138 -13.381 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -5.763 -1.541 -13.067 1.00 0.00 H new ATOM 32 N ARG A 3 -7.361 -1.134 -10.580 1.00 0.00 N ATOM 33 CA ARG A 3 -7.179 -1.079 -9.087 1.00 0.00 C ATOM 34 C ARG A 3 -5.690 -0.944 -8.728 1.00 0.00 C ATOM 35 O ARG A 3 -5.316 -0.062 -7.978 1.00 0.00 O ATOM 36 CB ARG A 3 -7.744 -2.397 -8.539 1.00 0.00 C ATOM 37 CG ARG A 3 -9.258 -2.269 -8.324 1.00 0.00 C ATOM 38 CD ARG A 3 -9.790 -3.489 -7.558 1.00 0.00 C ATOM 39 NE ARG A 3 -9.692 -4.638 -8.507 1.00 0.00 N ATOM 40 CZ ARG A 3 -10.733 -5.005 -9.210 1.00 0.00 C ATOM 41 NH1 ARG A 3 -11.617 -5.817 -8.690 1.00 0.00 N ATOM 42 NH2 ARG A 3 -10.881 -4.555 -10.430 1.00 0.00 N ATOM 0 H ARG A 3 -7.582 -2.058 -10.951 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.691 -0.217 -8.658 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.534 -3.209 -9.235 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -7.255 -2.649 -7.598 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.478 -1.357 -7.768 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.764 -2.186 -9.286 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.202 -3.673 -6.659 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.820 -3.332 -7.239 1.00 0.00 H new ATOM 0 HE ARG A 3 -8.809 -5.139 -8.608 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -11.494 -6.163 -7.738 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -12.429 -6.104 -9.236 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -10.187 -3.922 -10.828 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -11.690 -4.837 -10.983 1.00 0.00 H new ATOM 56 N GLU A 4 -4.855 -1.814 -9.266 1.00 0.00 N ATOM 57 CA GLU A 4 -3.373 -1.790 -9.002 1.00 0.00 C ATOM 58 C GLU A 4 -3.038 -1.718 -7.498 1.00 0.00 C ATOM 59 O GLU A 4 -2.085 -1.066 -7.106 1.00 0.00 O ATOM 60 CB GLU A 4 -2.845 -0.559 -9.752 1.00 0.00 C ATOM 61 CG GLU A 4 -2.983 -0.761 -11.268 1.00 0.00 C ATOM 62 CD GLU A 4 -1.824 -1.613 -11.798 1.00 0.00 C ATOM 63 OE1 GLU A 4 -1.859 -2.819 -11.602 1.00 0.00 O ATOM 64 OE2 GLU A 4 -0.918 -1.047 -12.389 1.00 0.00 O ATOM 0 H GLU A 4 -5.151 -2.560 -9.895 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.904 -2.712 -9.346 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.398 0.328 -9.444 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.800 -0.388 -9.494 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.933 -1.247 -11.492 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.993 0.206 -11.771 1.00 0.00 H new ATOM 71 N MET A 5 -3.811 -2.390 -6.667 1.00 0.00 N ATOM 72 CA MET A 5 -3.580 -2.401 -5.178 1.00 0.00 C ATOM 73 C MET A 5 -3.464 -0.974 -4.605 1.00 0.00 C ATOM 74 O MET A 5 -2.543 -0.663 -3.869 1.00 0.00 O ATOM 75 CB MET A 5 -2.283 -3.193 -4.963 1.00 0.00 C ATOM 76 CG MET A 5 -2.555 -4.694 -5.084 1.00 0.00 C ATOM 77 SD MET A 5 -0.997 -5.602 -4.929 1.00 0.00 S ATOM 78 CE MET A 5 -1.596 -7.203 -5.522 1.00 0.00 C ATOM 0 H MET A 5 -4.612 -2.945 -6.967 1.00 0.00 H new ATOM 0 HA MET A 5 -4.421 -2.858 -4.656 1.00 0.00 H new ATOM 0 HB2 MET A 5 -1.537 -2.891 -5.698 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.870 -2.969 -3.979 1.00 0.00 H new ATOM 0 HG2 MET A 5 -3.253 -5.012 -4.309 1.00 0.00 H new ATOM 0 HG3 MET A 5 -3.023 -4.914 -6.044 1.00 0.00 H new ATOM 0 HE1 MET A 5 -0.779 -7.925 -5.508 1.00 0.00 H new ATOM 0 HE2 MET A 5 -2.401 -7.553 -4.875 1.00 0.00 H new ATOM 0 HE3 MET A 5 -1.969 -7.097 -6.541 1.00 0.00 H new ATOM 88 N ALA A 6 -4.395 -0.113 -4.938 1.00 0.00 N ATOM 89 CA ALA A 6 -4.365 1.298 -4.425 1.00 0.00 C ATOM 90 C ALA A 6 -5.120 1.413 -3.090 1.00 0.00 C ATOM 91 O ALA A 6 -4.674 2.092 -2.179 1.00 0.00 O ATOM 92 CB ALA A 6 -5.047 2.139 -5.508 1.00 0.00 C ATOM 0 H ALA A 6 -5.183 -0.327 -5.549 1.00 0.00 H new ATOM 0 HA ALA A 6 -3.346 1.634 -4.232 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.062 3.185 -5.201 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.496 2.043 -6.444 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -6.069 1.788 -5.651 1.00 0.00 H new ATOM 98 N ALA A 7 -6.255 0.757 -2.965 1.00 0.00 N ATOM 99 CA ALA A 7 -7.040 0.823 -1.690 1.00 0.00 C ATOM 100 C ALA A 7 -7.153 -0.566 -1.041 1.00 0.00 C ATOM 101 O ALA A 7 -6.733 -0.754 0.086 1.00 0.00 O ATOM 102 CB ALA A 7 -8.420 1.352 -2.093 1.00 0.00 C ATOM 0 H ALA A 7 -6.670 0.178 -3.695 1.00 0.00 H new ATOM 0 HA ALA A 7 -6.559 1.465 -0.952 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.053 1.428 -1.209 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.313 2.337 -2.548 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -8.877 0.669 -2.809 1.00 0.00 H new ATOM 108 N SER A 8 -7.718 -1.528 -1.748 1.00 0.00 N ATOM 109 CA SER A 8 -7.885 -2.926 -1.213 1.00 0.00 C ATOM 110 C SER A 8 -8.530 -2.916 0.187 1.00 0.00 C ATOM 111 O SER A 8 -8.124 -3.652 1.069 1.00 0.00 O ATOM 112 CB SER A 8 -6.477 -3.536 -1.175 1.00 0.00 C ATOM 113 OG SER A 8 -5.866 -3.407 -2.454 1.00 0.00 O ATOM 0 H SER A 8 -8.077 -1.398 -2.694 1.00 0.00 H new ATOM 0 HA SER A 8 -8.552 -3.513 -1.845 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.872 -3.034 -0.420 1.00 0.00 H new ATOM 0 HB3 SER A 8 -6.533 -4.587 -0.892 1.00 0.00 H new ATOM 0 HG SER A 8 -4.967 -3.795 -2.428 1.00 0.00 H new ATOM 119 N ALA A 9 -9.532 -2.080 0.380 1.00 0.00 N ATOM 120 CA ALA A 9 -10.248 -1.967 1.695 1.00 0.00 C ATOM 121 C ALA A 9 -9.271 -1.769 2.867 1.00 0.00 C ATOM 122 O ALA A 9 -9.235 -2.551 3.801 1.00 0.00 O ATOM 123 CB ALA A 9 -11.055 -3.263 1.837 1.00 0.00 C ATOM 0 H ALA A 9 -9.891 -1.455 -0.342 1.00 0.00 H new ATOM 0 HA ALA A 9 -10.896 -1.091 1.719 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.604 -3.248 2.778 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -11.758 -3.347 1.008 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -10.377 -4.117 1.826 1.00 0.00 H new ATOM 129 N GLY A 10 -8.478 -0.723 2.815 1.00 0.00 N ATOM 130 CA GLY A 10 -7.490 -0.444 3.907 1.00 0.00 C ATOM 131 C GLY A 10 -6.345 -1.472 3.900 1.00 0.00 C ATOM 132 O GLY A 10 -5.608 -1.572 4.864 1.00 0.00 O ATOM 0 H GLY A 10 -8.474 -0.044 2.054 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.082 0.559 3.784 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.996 -0.466 4.872 1.00 0.00 H new ATOM 136 N GLY A 11 -6.186 -2.228 2.836 1.00 0.00 N ATOM 137 CA GLY A 11 -5.092 -3.244 2.766 1.00 0.00 C ATOM 138 C GLY A 11 -3.945 -2.729 1.889 1.00 0.00 C ATOM 139 O GLY A 11 -2.800 -3.069 2.118 1.00 0.00 O ATOM 0 H GLY A 11 -6.776 -2.181 2.006 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.723 -3.461 3.768 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.479 -4.178 2.359 1.00 0.00 H new ATOM 143 N ALA A 12 -4.241 -1.914 0.898 1.00 0.00 N ATOM 144 CA ALA A 12 -3.160 -1.375 0.007 1.00 0.00 C ATOM 145 C ALA A 12 -2.202 -0.480 0.802 1.00 0.00 C ATOM 146 O ALA A 12 -1.005 -0.525 0.598 1.00 0.00 O ATOM 147 CB ALA A 12 -3.871 -0.564 -1.076 1.00 0.00 C ATOM 0 H ALA A 12 -5.184 -1.600 0.669 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.563 -2.179 -0.423 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.133 -0.144 -1.759 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.550 -1.213 -1.630 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.438 0.244 -0.613 1.00 0.00 H new ATOM 153 N VAL A 13 -2.717 0.322 1.708 1.00 0.00 N ATOM 154 CA VAL A 13 -1.839 1.221 2.530 1.00 0.00 C ATOM 155 C VAL A 13 -0.908 0.357 3.396 1.00 0.00 C ATOM 156 O VAL A 13 0.284 0.601 3.460 1.00 0.00 O ATOM 157 CB VAL A 13 -2.795 2.067 3.391 1.00 0.00 C ATOM 158 CG1 VAL A 13 -2.003 2.923 4.384 1.00 0.00 C ATOM 159 CG2 VAL A 13 -3.617 2.996 2.489 1.00 0.00 C ATOM 0 H VAL A 13 -3.713 0.393 1.914 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.205 1.867 1.922 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.455 1.393 3.938 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.693 3.515 4.985 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.417 2.275 5.036 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.334 3.589 3.838 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.293 3.593 3.101 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.946 3.656 1.939 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.197 2.400 1.785 1.00 0.00 H new ATOM 169 N PHE A 14 -1.445 -0.654 4.050 1.00 0.00 N ATOM 170 CA PHE A 14 -0.600 -1.547 4.907 1.00 0.00 C ATOM 171 C PHE A 14 0.385 -2.332 4.025 1.00 0.00 C ATOM 172 O PHE A 14 1.571 -2.360 4.299 1.00 0.00 O ATOM 173 CB PHE A 14 -1.580 -2.492 5.616 1.00 0.00 C ATOM 174 CG PHE A 14 -0.844 -3.287 6.671 1.00 0.00 C ATOM 175 CD1 PHE A 14 -0.601 -2.727 7.930 1.00 0.00 C ATOM 176 CD2 PHE A 14 -0.403 -4.587 6.387 1.00 0.00 C ATOM 177 CE1 PHE A 14 0.083 -3.464 8.905 1.00 0.00 C ATOM 178 CE2 PHE A 14 0.279 -5.323 7.361 1.00 0.00 C ATOM 179 CZ PHE A 14 0.523 -4.762 8.620 1.00 0.00 C ATOM 0 H PHE A 14 -2.435 -0.896 4.024 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.006 -0.987 5.629 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.386 -1.919 6.074 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.039 -3.166 4.893 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.941 -1.726 8.150 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.590 -5.020 5.416 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.271 -3.031 9.876 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.618 -6.325 7.142 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.051 -5.331 9.371 1.00 0.00 H new ATOM 189 N VAL A 15 -0.100 -2.957 2.972 1.00 0.00 N ATOM 190 CA VAL A 15 0.794 -3.740 2.053 1.00 0.00 C ATOM 191 C VAL A 15 1.870 -2.810 1.465 1.00 0.00 C ATOM 192 O VAL A 15 3.016 -3.202 1.330 1.00 0.00 O ATOM 193 CB VAL A 15 -0.132 -4.311 0.960 1.00 0.00 C ATOM 194 CG1 VAL A 15 0.680 -4.841 -0.227 1.00 0.00 C ATOM 195 CG2 VAL A 15 -0.955 -5.463 1.544 1.00 0.00 C ATOM 0 H VAL A 15 -1.085 -2.957 2.709 1.00 0.00 H new ATOM 0 HA VAL A 15 1.323 -4.545 2.564 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.785 -3.510 0.613 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.003 -5.238 -0.983 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.268 -4.030 -0.657 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.348 -5.633 0.113 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.611 -5.869 0.774 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.285 -6.246 1.899 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.556 -5.096 2.376 1.00 0.00 H new ATOM 205 N GLY A 16 1.509 -1.589 1.128 1.00 0.00 N ATOM 206 CA GLY A 16 2.498 -0.620 0.561 1.00 0.00 C ATOM 207 C GLY A 16 3.595 -0.341 1.596 1.00 0.00 C ATOM 208 O GLY A 16 4.766 -0.320 1.266 1.00 0.00 O ATOM 0 H GLY A 16 0.562 -1.223 1.224 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.938 -1.025 -0.350 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.997 0.309 0.288 1.00 0.00 H new ATOM 212 N LEU A 17 3.221 -0.137 2.842 1.00 0.00 N ATOM 213 CA LEU A 17 4.230 0.133 3.918 1.00 0.00 C ATOM 214 C LEU A 17 5.161 -1.076 4.075 1.00 0.00 C ATOM 215 O LEU A 17 6.355 -0.912 4.198 1.00 0.00 O ATOM 216 CB LEU A 17 3.431 0.364 5.208 1.00 0.00 C ATOM 217 CG LEU A 17 3.538 1.832 5.633 1.00 0.00 C ATOM 218 CD1 LEU A 17 2.357 2.622 5.065 1.00 0.00 C ATOM 219 CD2 LEU A 17 3.521 1.923 7.162 1.00 0.00 C ATOM 0 H LEU A 17 2.252 -0.147 3.159 1.00 0.00 H new ATOM 0 HA LEU A 17 4.850 0.997 3.680 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.386 0.097 5.051 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.809 -0.281 6.001 1.00 0.00 H new ATOM 0 HG LEU A 17 4.469 2.250 5.251 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.437 3.665 5.370 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.367 2.560 3.977 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.424 2.204 5.443 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.597 2.967 7.465 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.590 1.502 7.541 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.364 1.365 7.569 1.00 0.00 H new ATOM 231 N VAL A 18 4.630 -2.279 4.066 1.00 0.00 N ATOM 232 CA VAL A 18 5.493 -3.501 4.208 1.00 0.00 C ATOM 233 C VAL A 18 6.514 -3.546 3.054 1.00 0.00 C ATOM 234 O VAL A 18 7.665 -3.886 3.252 1.00 0.00 O ATOM 235 CB VAL A 18 4.531 -4.701 4.151 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.316 -6.019 4.194 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.571 -4.658 5.347 1.00 0.00 C ATOM 0 H VAL A 18 3.633 -2.468 3.966 1.00 0.00 H new ATOM 0 HA VAL A 18 6.061 -3.506 5.138 1.00 0.00 H new ATOM 0 HB VAL A 18 3.968 -4.645 3.220 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.621 -6.858 4.153 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.994 -6.067 3.342 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.892 -6.070 5.118 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.893 -5.510 5.300 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.143 -4.700 6.274 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.994 -3.734 5.318 1.00 0.00 H new ATOM 247 N LEU A 19 6.087 -3.197 1.860 1.00 0.00 N ATOM 248 CA LEU A 19 7.005 -3.201 0.674 1.00 0.00 C ATOM 249 C LEU A 19 7.998 -2.026 0.754 1.00 0.00 C ATOM 250 O LEU A 19 9.149 -2.162 0.388 1.00 0.00 O ATOM 251 CB LEU A 19 6.081 -3.049 -0.543 1.00 0.00 C ATOM 252 CG LEU A 19 6.835 -3.406 -1.831 1.00 0.00 C ATOM 253 CD1 LEU A 19 5.869 -4.056 -2.825 1.00 0.00 C ATOM 254 CD2 LEU A 19 7.422 -2.136 -2.457 1.00 0.00 C ATOM 0 H LEU A 19 5.131 -2.907 1.656 1.00 0.00 H new ATOM 0 HA LEU A 19 7.604 -4.110 0.621 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.211 -3.696 -0.431 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.711 -2.025 -0.602 1.00 0.00 H new ATOM 0 HG LEU A 19 7.641 -4.100 -1.593 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.404 -4.310 -3.740 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.451 -4.962 -2.386 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.063 -3.360 -3.057 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.956 -2.394 -3.371 1.00 0.00 H new ATOM 0 HD22 LEU A 19 6.616 -1.440 -2.692 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.111 -1.669 -1.754 1.00 0.00 H new ATOM 266 N LEU A 20 7.553 -0.882 1.225 1.00 0.00 N ATOM 267 CA LEU A 20 8.450 0.318 1.335 1.00 0.00 C ATOM 268 C LEU A 20 9.366 0.221 2.568 1.00 0.00 C ATOM 269 O LEU A 20 10.515 0.618 2.518 1.00 0.00 O ATOM 270 CB LEU A 20 7.507 1.523 1.468 1.00 0.00 C ATOM 271 CG LEU A 20 7.821 2.569 0.393 1.00 0.00 C ATOM 272 CD1 LEU A 20 6.687 3.596 0.342 1.00 0.00 C ATOM 273 CD2 LEU A 20 9.135 3.285 0.726 1.00 0.00 C ATOM 0 H LEU A 20 6.596 -0.727 1.541 1.00 0.00 H new ATOM 0 HA LEU A 20 9.106 0.400 0.468 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.472 1.195 1.374 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.612 1.967 2.458 1.00 0.00 H new ATOM 0 HG LEU A 20 7.918 2.072 -0.572 1.00 0.00 H new ATOM 0 HD11 LEU A 20 6.906 4.342 -0.422 1.00 0.00 H new ATOM 0 HD12 LEU A 20 5.751 3.093 0.100 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.595 4.085 1.312 1.00 0.00 H new ATOM 0 HD21 LEU A 20 9.350 4.027 -0.043 1.00 0.00 H new ATOM 0 HD22 LEU A 20 9.044 3.781 1.693 1.00 0.00 H new ATOM 0 HD23 LEU A 20 9.946 2.558 0.766 1.00 0.00 H new ATOM 285 N THR A 21 8.865 -0.297 3.667 1.00 0.00 N ATOM 286 CA THR A 21 9.692 -0.421 4.916 1.00 0.00 C ATOM 287 C THR A 21 10.738 -1.553 4.816 1.00 0.00 C ATOM 288 O THR A 21 11.536 -1.719 5.721 1.00 0.00 O ATOM 289 CB THR A 21 8.684 -0.687 6.048 1.00 0.00 C ATOM 290 OG1 THR A 21 7.728 0.368 6.092 1.00 0.00 O ATOM 291 CG2 THR A 21 9.403 -0.761 7.400 1.00 0.00 C ATOM 0 H THR A 21 7.909 -0.643 3.754 1.00 0.00 H new ATOM 0 HA THR A 21 10.273 0.484 5.092 1.00 0.00 H new ATOM 0 HB THR A 21 8.187 -1.637 5.853 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.014 0.189 5.445 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.675 -0.950 8.189 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.134 -1.569 7.380 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.912 0.183 7.594 1.00 0.00 H new ATOM 299 N LEU A 22 10.757 -2.328 3.747 1.00 0.00 N ATOM 300 CA LEU A 22 11.767 -3.438 3.616 1.00 0.00 C ATOM 301 C LEU A 22 13.224 -2.936 3.758 1.00 0.00 C ATOM 302 O LEU A 22 14.115 -3.722 4.027 1.00 0.00 O ATOM 303 CB LEU A 22 11.480 -4.114 2.250 1.00 0.00 C ATOM 304 CG LEU A 22 12.210 -3.492 1.033 1.00 0.00 C ATOM 305 CD1 LEU A 22 12.071 -1.966 0.976 1.00 0.00 C ATOM 306 CD2 LEU A 22 13.695 -3.877 1.041 1.00 0.00 C ATOM 0 H LEU A 22 10.115 -2.238 2.959 1.00 0.00 H new ATOM 0 HA LEU A 22 11.668 -4.160 4.427 1.00 0.00 H new ATOM 0 HB2 LEU A 22 11.757 -5.166 2.319 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.406 -4.079 2.065 1.00 0.00 H new ATOM 0 HG LEU A 22 11.730 -3.897 0.142 1.00 0.00 H new ATOM 0 HD11 LEU A 22 12.602 -1.585 0.104 1.00 0.00 H new ATOM 0 HD12 LEU A 22 11.017 -1.699 0.905 1.00 0.00 H new ATOM 0 HD13 LEU A 22 12.496 -1.528 1.879 1.00 0.00 H new ATOM 0 HD21 LEU A 22 14.191 -3.431 0.179 1.00 0.00 H new ATOM 0 HD22 LEU A 22 14.161 -3.512 1.957 1.00 0.00 H new ATOM 0 HD23 LEU A 22 13.790 -4.962 0.993 1.00 0.00 H new ATOM 318 N SER A 23 13.471 -1.652 3.586 1.00 0.00 N ATOM 319 CA SER A 23 14.860 -1.098 3.711 1.00 0.00 C ATOM 320 C SER A 23 15.432 -1.372 5.113 1.00 0.00 C ATOM 321 O SER A 23 14.784 -1.083 6.104 1.00 0.00 O ATOM 322 CB SER A 23 14.749 0.420 3.498 1.00 0.00 C ATOM 323 OG SER A 23 13.656 0.724 2.636 1.00 0.00 O ATOM 0 H SER A 23 12.758 -0.958 3.362 1.00 0.00 H new ATOM 0 HA SER A 23 15.523 -1.564 2.982 1.00 0.00 H new ATOM 0 HB2 SER A 23 14.613 0.919 4.458 1.00 0.00 H new ATOM 0 HB3 SER A 23 15.675 0.802 3.069 1.00 0.00 H new ATOM 0 HG SER A 23 12.877 0.979 3.173 1.00 0.00 H new ATOM 329 N PRO A 24 16.631 -1.916 5.159 1.00 0.00 N ATOM 330 CA PRO A 24 17.281 -2.217 6.465 1.00 0.00 C ATOM 331 C PRO A 24 17.667 -0.912 7.178 1.00 0.00 C ATOM 332 O PRO A 24 17.800 0.127 6.555 1.00 0.00 O ATOM 333 CB PRO A 24 18.516 -3.031 6.077 1.00 0.00 C ATOM 334 CG PRO A 24 18.813 -2.624 4.672 1.00 0.00 C ATOM 335 CD PRO A 24 17.492 -2.302 4.029 1.00 0.00 C ATOM 0 HA PRO A 24 16.634 -2.756 7.157 1.00 0.00 H new ATOM 0 HB2 PRO A 24 19.356 -2.815 6.738 1.00 0.00 H new ATOM 0 HB3 PRO A 24 18.322 -4.101 6.147 1.00 0.00 H new ATOM 0 HG2 PRO A 24 19.475 -1.758 4.651 1.00 0.00 H new ATOM 0 HG3 PRO A 24 19.320 -3.426 4.135 1.00 0.00 H new ATOM 0 HD2 PRO A 24 17.587 -1.493 3.305 1.00 0.00 H new ATOM 0 HD3 PRO A 24 17.088 -3.162 3.495 1.00 0.00 H new ATOM 343 N HIS A 25 17.845 -0.967 8.474 1.00 0.00 N ATOM 344 CA HIS A 25 18.223 0.258 9.251 1.00 0.00 C ATOM 345 C HIS A 25 19.708 0.194 9.636 1.00 0.00 C ATOM 346 O HIS A 25 20.076 0.363 10.787 1.00 0.00 O ATOM 347 CB HIS A 25 17.313 0.255 10.487 1.00 0.00 C ATOM 348 CG HIS A 25 15.915 0.646 10.083 1.00 0.00 C ATOM 349 ND1 HIS A 25 15.021 -0.263 9.538 1.00 0.00 N ATOM 350 CD2 HIS A 25 15.246 1.845 10.132 1.00 0.00 C ATOM 351 CE1 HIS A 25 13.877 0.394 9.281 1.00 0.00 C ATOM 352 NE2 HIS A 25 13.958 1.682 9.624 1.00 0.00 N ATOM 0 H HIS A 25 17.744 -1.814 9.033 1.00 0.00 H new ATOM 0 HA HIS A 25 18.093 1.176 8.678 1.00 0.00 H new ATOM 0 HB2 HIS A 25 17.307 -0.734 10.945 1.00 0.00 H new ATOM 0 HB3 HIS A 25 17.695 0.950 11.235 1.00 0.00 H new ATOM 0 HD2 HIS A 25 15.655 2.772 10.507 1.00 0.00 H new ATOM 0 HE1 HIS A 25 12.999 -0.064 8.850 1.00 0.00 H new ATOM 0 HE2 HIS A 25 13.233 2.394 9.534 1.00 0.00 H new ATOM 360 N TYR A 26 20.562 -0.048 8.669 1.00 0.00 N ATOM 361 CA TYR A 26 22.032 -0.126 8.945 1.00 0.00 C ATOM 362 C TYR A 26 22.694 1.244 8.718 1.00 0.00 C ATOM 363 O TYR A 26 22.091 2.149 8.166 1.00 0.00 O ATOM 364 CB TYR A 26 22.577 -1.201 7.979 1.00 0.00 C ATOM 365 CG TYR A 26 22.897 -0.612 6.617 1.00 0.00 C ATOM 366 CD1 TYR A 26 21.902 -0.525 5.634 1.00 0.00 C ATOM 367 CD2 TYR A 26 24.193 -0.152 6.344 1.00 0.00 C ATOM 368 CE1 TYR A 26 22.204 0.023 4.382 1.00 0.00 C ATOM 369 CE2 TYR A 26 24.492 0.394 5.094 1.00 0.00 C ATOM 370 CZ TYR A 26 23.498 0.481 4.112 1.00 0.00 C ATOM 371 OH TYR A 26 23.793 1.023 2.877 1.00 0.00 O ATOM 0 H TYR A 26 20.301 -0.196 7.694 1.00 0.00 H new ATOM 0 HA TYR A 26 22.246 -0.393 9.980 1.00 0.00 H new ATOM 0 HB2 TYR A 26 23.475 -1.651 8.402 1.00 0.00 H new ATOM 0 HB3 TYR A 26 21.843 -1.999 7.868 1.00 0.00 H new ATOM 0 HD1 TYR A 26 20.904 -0.880 5.842 1.00 0.00 H new ATOM 0 HD2 TYR A 26 24.960 -0.220 7.101 1.00 0.00 H new ATOM 0 HE1 TYR A 26 21.438 0.092 3.624 1.00 0.00 H new ATOM 0 HE2 TYR A 26 25.490 0.749 4.885 1.00 0.00 H new ATOM 0 HH TYR A 26 24.735 1.293 2.855 1.00 0.00 H new ATOM 381 N LYS A 27 23.928 1.391 9.138 1.00 0.00 N ATOM 382 CA LYS A 27 24.654 2.688 8.956 1.00 0.00 C ATOM 383 C LYS A 27 25.944 2.458 8.155 1.00 0.00 C ATOM 384 O LYS A 27 26.106 3.114 7.141 1.00 0.00 O ATOM 385 CB LYS A 27 24.965 3.187 10.374 1.00 0.00 C ATOM 386 CG LYS A 27 23.688 3.720 11.035 1.00 0.00 C ATOM 387 CD LYS A 27 23.128 2.678 12.010 1.00 0.00 C ATOM 388 CE LYS A 27 23.804 2.830 13.379 1.00 0.00 C ATOM 389 NZ LYS A 27 23.381 1.638 14.172 1.00 0.00 N ATOM 390 OXT LYS A 27 26.745 1.630 8.564 1.00 0.00 O ATOM 0 H LYS A 27 24.468 0.661 9.603 1.00 0.00 H new ATOM 0 HA LYS A 27 24.064 3.418 8.402 1.00 0.00 H new ATOM 0 HB2 LYS A 27 25.382 2.375 10.971 1.00 0.00 H new ATOM 0 HB3 LYS A 27 25.719 3.973 10.334 1.00 0.00 H new ATOM 0 HG2 LYS A 27 23.903 4.648 11.565 1.00 0.00 H new ATOM 0 HG3 LYS A 27 22.944 3.954 10.273 1.00 0.00 H new ATOM 0 HD2 LYS A 27 22.050 2.803 12.111 1.00 0.00 H new ATOM 0 HD3 LYS A 27 23.297 1.674 11.620 1.00 0.00 H new ATOM 0 HE2 LYS A 27 24.889 2.869 13.278 1.00 0.00 H new ATOM 0 HE3 LYS A 27 23.496 3.755 13.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 23.809 1.681 15.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 22.345 1.630 14.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 23.694 0.771 13.690 1.00 0.00 H new TER 404 LYS A 27