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 Set 1.1: A 1 MET CE :methyl -133:sc= -0.0161 (180deg=0) USER MOD Set 1.2: A 5 MET CE :methyl -109:sc= -2.05 (180deg=-2.01!) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -124:sc= -0.348! USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= -0.191 USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -126:sc= 0 (180deg=-0.00849) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -19.927 6.512 0.187 1.00 0.00 N ATOM 2 CA MET A 1 -18.783 6.393 -0.769 1.00 0.00 C ATOM 3 C MET A 1 -18.222 4.966 -0.726 1.00 0.00 C ATOM 4 O MET A 1 -17.537 4.595 0.208 1.00 0.00 O ATOM 5 CB MET A 1 -17.730 7.407 -0.297 1.00 0.00 C ATOM 6 CG MET A 1 -18.020 8.786 -0.900 1.00 0.00 C ATOM 7 SD MET A 1 -17.684 10.065 0.337 1.00 0.00 S ATOM 8 CE MET A 1 -15.915 10.258 0.005 1.00 0.00 C ATOM 0 H1 MET A 1 -20.306 7.480 0.156 1.00 0.00 H new ATOM 0 H2 MET A 1 -20.674 5.839 -0.080 1.00 0.00 H new ATOM 0 H3 MET A 1 -19.598 6.299 1.150 1.00 0.00 H new ATOM 0 HA MET A 1 -19.085 6.594 -1.797 1.00 0.00 H new ATOM 0 HB2 MET A 1 -17.735 7.469 0.791 1.00 0.00 H new ATOM 0 HB3 MET A 1 -16.735 7.074 -0.592 1.00 0.00 H new ATOM 0 HG2 MET A 1 -17.401 8.947 -1.783 1.00 0.00 H new ATOM 0 HG3 MET A 1 -19.059 8.842 -1.225 1.00 0.00 H new ATOM 0 HE1 MET A 1 -15.366 10.254 0.946 1.00 0.00 H new ATOM 0 HE2 MET A 1 -15.570 9.434 -0.620 1.00 0.00 H new ATOM 0 HE3 MET A 1 -15.743 11.202 -0.512 1.00 0.00 H new ATOM 20 N ASP A 2 -18.514 4.174 -1.729 1.00 0.00 N ATOM 21 CA ASP A 2 -18.011 2.762 -1.764 1.00 0.00 C ATOM 22 C ASP A 2 -16.953 2.595 -2.869 1.00 0.00 C ATOM 23 O ASP A 2 -16.898 1.588 -3.551 1.00 0.00 O ATOM 24 CB ASP A 2 -19.256 1.909 -2.039 1.00 0.00 C ATOM 25 CG ASP A 2 -20.271 2.097 -0.905 1.00 0.00 C ATOM 26 OD1 ASP A 2 -20.129 1.433 0.106 1.00 0.00 O ATOM 27 OD2 ASP A 2 -21.170 2.908 -1.070 1.00 0.00 O ATOM 0 H ASP A 2 -19.083 4.446 -2.531 1.00 0.00 H new ATOM 0 HA ASP A 2 -17.523 2.467 -0.835 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -19.702 2.196 -2.991 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -18.978 0.858 -2.121 1.00 0.00 H new ATOM 32 N ARG A 3 -16.113 3.587 -3.038 1.00 0.00 N ATOM 33 CA ARG A 3 -15.036 3.534 -4.080 1.00 0.00 C ATOM 34 C ARG A 3 -13.673 3.644 -3.388 1.00 0.00 C ATOM 35 O ARG A 3 -12.770 2.876 -3.664 1.00 0.00 O ATOM 36 CB ARG A 3 -15.280 4.743 -4.993 1.00 0.00 C ATOM 37 CG ARG A 3 -16.320 4.404 -6.074 1.00 0.00 C ATOM 38 CD ARG A 3 -17.753 4.422 -5.508 1.00 0.00 C ATOM 39 NE ARG A 3 -17.905 5.709 -4.762 1.00 0.00 N ATOM 40 CZ ARG A 3 -18.175 6.816 -5.404 1.00 0.00 C ATOM 41 NH1 ARG A 3 -19.393 7.047 -5.826 1.00 0.00 N ATOM 42 NH2 ARG A 3 -17.222 7.684 -5.620 1.00 0.00 N ATOM 0 H ARG A 3 -16.128 4.447 -2.489 1.00 0.00 H new ATOM 0 HA ARG A 3 -15.049 2.606 -4.652 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -15.627 5.589 -4.400 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -14.344 5.045 -5.463 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -16.242 5.120 -6.892 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -16.105 3.420 -6.491 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -18.487 4.351 -6.311 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -17.919 3.570 -4.848 1.00 0.00 H new ATOM 0 HE ARG A 3 -17.798 5.724 -3.748 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -20.131 6.364 -5.654 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -19.604 7.910 -6.327 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -16.276 7.496 -5.289 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -17.424 8.550 -6.120 1.00 0.00 H new ATOM 56 N GLU A 4 -13.536 4.591 -2.490 1.00 0.00 N ATOM 57 CA GLU A 4 -12.254 4.780 -1.747 1.00 0.00 C ATOM 58 C GLU A 4 -12.307 3.979 -0.435 1.00 0.00 C ATOM 59 O GLU A 4 -11.323 3.399 -0.018 1.00 0.00 O ATOM 60 CB GLU A 4 -12.168 6.286 -1.478 1.00 0.00 C ATOM 61 CG GLU A 4 -10.773 6.643 -0.950 1.00 0.00 C ATOM 62 CD GLU A 4 -10.884 7.145 0.492 1.00 0.00 C ATOM 63 OE1 GLU A 4 -10.931 6.315 1.384 1.00 0.00 O ATOM 64 OE2 GLU A 4 -10.925 8.349 0.679 1.00 0.00 O ATOM 0 H GLU A 4 -14.272 5.251 -2.238 1.00 0.00 H new ATOM 0 HA GLU A 4 -11.382 4.430 -2.300 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -12.372 6.840 -2.394 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -12.927 6.579 -0.752 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -10.122 5.770 -0.993 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -10.320 7.409 -1.579 1.00 0.00 H new ATOM 71 N MET A 5 -13.455 3.945 0.211 1.00 0.00 N ATOM 72 CA MET A 5 -13.599 3.184 1.496 1.00 0.00 C ATOM 73 C MET A 5 -14.082 1.738 1.254 1.00 0.00 C ATOM 74 O MET A 5 -14.571 1.092 2.166 1.00 0.00 O ATOM 75 CB MET A 5 -14.632 3.973 2.314 1.00 0.00 C ATOM 76 CG MET A 5 -13.951 5.143 3.029 1.00 0.00 C ATOM 77 SD MET A 5 -15.004 6.612 2.923 1.00 0.00 S ATOM 78 CE MET A 5 -14.072 7.469 1.630 1.00 0.00 C ATOM 0 H MET A 5 -14.304 4.417 -0.102 1.00 0.00 H new ATOM 0 HA MET A 5 -12.643 3.094 2.012 1.00 0.00 H new ATOM 0 HB2 MET A 5 -15.419 4.345 1.659 1.00 0.00 H new ATOM 0 HB3 MET A 5 -15.108 3.318 3.043 1.00 0.00 H new ATOM 0 HG2 MET A 5 -13.768 4.888 4.073 1.00 0.00 H new ATOM 0 HG3 MET A 5 -12.981 5.345 2.576 1.00 0.00 H new ATOM 0 HE1 MET A 5 -13.562 8.331 2.060 1.00 0.00 H new ATOM 0 HE2 MET A 5 -13.336 6.789 1.201 1.00 0.00 H new ATOM 0 HE3 MET A 5 -14.756 7.804 0.850 1.00 0.00 H new ATOM 88 N ALA A 6 -13.945 1.221 0.049 1.00 0.00 N ATOM 89 CA ALA A 6 -14.388 -0.179 -0.236 1.00 0.00 C ATOM 90 C ALA A 6 -13.178 -1.120 -0.135 1.00 0.00 C ATOM 91 O ALA A 6 -13.111 -1.949 0.754 1.00 0.00 O ATOM 92 CB ALA A 6 -14.961 -0.145 -1.658 1.00 0.00 C ATOM 0 H ALA A 6 -13.543 1.715 -0.748 1.00 0.00 H new ATOM 0 HA ALA A 6 -15.135 -0.542 0.470 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -15.306 -1.141 -1.935 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -15.797 0.553 -1.697 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -14.187 0.177 -2.355 1.00 0.00 H new ATOM 98 N ALA A 7 -12.226 -0.991 -1.034 1.00 0.00 N ATOM 99 CA ALA A 7 -11.006 -1.866 -1.005 1.00 0.00 C ATOM 100 C ALA A 7 -9.778 -1.144 -1.599 1.00 0.00 C ATOM 101 O ALA A 7 -8.824 -1.783 -2.014 1.00 0.00 O ATOM 102 CB ALA A 7 -11.380 -3.086 -1.850 1.00 0.00 C ATOM 0 H ALA A 7 -12.243 -0.310 -1.793 1.00 0.00 H new ATOM 0 HA ALA A 7 -10.728 -2.136 0.014 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -10.539 -3.779 -1.881 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -12.244 -3.583 -1.409 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -11.623 -2.766 -2.863 1.00 0.00 H new ATOM 108 N SER A 8 -9.791 0.173 -1.641 1.00 0.00 N ATOM 109 CA SER A 8 -8.634 0.938 -2.203 1.00 0.00 C ATOM 110 C SER A 8 -7.848 1.623 -1.076 1.00 0.00 C ATOM 111 O SER A 8 -6.642 1.481 -1.004 1.00 0.00 O ATOM 112 CB SER A 8 -9.230 1.965 -3.175 1.00 0.00 C ATOM 113 OG SER A 8 -10.370 2.583 -2.591 1.00 0.00 O ATOM 0 H SER A 8 -10.562 0.751 -1.306 1.00 0.00 H new ATOM 0 HA SER A 8 -7.931 0.284 -2.718 1.00 0.00 H new ATOM 0 HB2 SER A 8 -8.484 2.720 -3.422 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.509 1.475 -4.108 1.00 0.00 H new ATOM 0 HG SER A 8 -11.144 2.463 -3.179 1.00 0.00 H new ATOM 119 N ALA A 9 -8.501 2.349 -0.197 1.00 0.00 N ATOM 120 CA ALA A 9 -7.759 3.020 0.918 1.00 0.00 C ATOM 121 C ALA A 9 -7.724 2.104 2.153 1.00 0.00 C ATOM 122 O ALA A 9 -8.407 2.340 3.134 1.00 0.00 O ATOM 123 CB ALA A 9 -8.526 4.315 1.200 1.00 0.00 C ATOM 0 H ALA A 9 -9.509 2.505 -0.204 1.00 0.00 H new ATOM 0 HA ALA A 9 -6.721 3.231 0.659 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.037 4.859 2.008 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.539 4.933 0.302 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -9.549 4.076 1.491 1.00 0.00 H new ATOM 129 N GLY A 10 -6.932 1.054 2.109 1.00 0.00 N ATOM 130 CA GLY A 10 -6.853 0.120 3.275 1.00 0.00 C ATOM 131 C GLY A 10 -5.787 -0.957 3.041 1.00 0.00 C ATOM 132 O GLY A 10 -4.673 -0.837 3.517 1.00 0.00 O ATOM 0 H GLY A 10 -6.340 0.807 1.316 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -6.617 0.680 4.180 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.823 -0.351 3.435 1.00 0.00 H new ATOM 136 N GLY A 11 -6.127 -2.003 2.317 1.00 0.00 N ATOM 137 CA GLY A 11 -5.152 -3.113 2.039 1.00 0.00 C ATOM 138 C GLY A 11 -3.887 -2.576 1.355 1.00 0.00 C ATOM 139 O GLY A 11 -2.782 -2.893 1.759 1.00 0.00 O ATOM 0 H GLY A 11 -7.049 -2.136 1.902 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.883 -3.608 2.972 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.622 -3.864 1.404 1.00 0.00 H new ATOM 143 N ALA A 12 -4.050 -1.767 0.332 1.00 0.00 N ATOM 144 CA ALA A 12 -2.875 -1.186 -0.400 1.00 0.00 C ATOM 145 C ALA A 12 -1.996 -0.360 0.554 1.00 0.00 C ATOM 146 O ALA A 12 -0.785 -0.361 0.436 1.00 0.00 O ATOM 147 CB ALA A 12 -3.473 -0.289 -1.489 1.00 0.00 C ATOM 0 H ALA A 12 -4.959 -1.481 -0.031 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.238 -1.965 -0.820 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.669 0.170 -2.065 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.098 -0.888 -2.152 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.078 0.491 -1.026 1.00 0.00 H new ATOM 153 N VAL A 13 -2.600 0.337 1.493 1.00 0.00 N ATOM 154 CA VAL A 13 -1.816 1.165 2.466 1.00 0.00 C ATOM 155 C VAL A 13 -0.996 0.246 3.388 1.00 0.00 C ATOM 156 O VAL A 13 0.170 0.496 3.628 1.00 0.00 O ATOM 157 CB VAL A 13 -2.852 1.973 3.271 1.00 0.00 C ATOM 158 CG1 VAL A 13 -2.143 2.879 4.283 1.00 0.00 C ATOM 159 CG2 VAL A 13 -3.685 2.849 2.326 1.00 0.00 C ATOM 0 H VAL A 13 -3.611 0.366 1.626 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.112 1.829 1.964 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.502 1.273 3.796 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.885 3.445 4.846 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.555 2.269 4.968 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.484 3.568 3.755 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.414 3.416 2.904 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.028 3.538 1.795 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.205 2.216 1.607 1.00 0.00 H new ATOM 169 N PHE A 14 -1.595 -0.810 3.897 1.00 0.00 N ATOM 170 CA PHE A 14 -0.854 -1.750 4.802 1.00 0.00 C ATOM 171 C PHE A 14 0.235 -2.502 4.019 1.00 0.00 C ATOM 172 O PHE A 14 1.372 -2.571 4.451 1.00 0.00 O ATOM 173 CB PHE A 14 -1.913 -2.726 5.339 1.00 0.00 C ATOM 174 CG PHE A 14 -1.443 -3.321 6.648 1.00 0.00 C ATOM 175 CD1 PHE A 14 -0.656 -4.480 6.648 1.00 0.00 C ATOM 176 CD2 PHE A 14 -1.795 -2.714 7.860 1.00 0.00 C ATOM 177 CE1 PHE A 14 -0.221 -5.030 7.860 1.00 0.00 C ATOM 178 CE2 PHE A 14 -1.361 -3.264 9.071 1.00 0.00 C ATOM 179 CZ PHE A 14 -0.573 -4.422 9.072 1.00 0.00 C ATOM 0 H PHE A 14 -2.568 -1.061 3.723 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.350 -1.222 5.612 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.860 -2.206 5.484 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.093 -3.518 4.612 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.385 -4.949 5.714 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.402 -1.821 7.860 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.386 -5.923 7.860 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.634 -2.796 10.005 1.00 0.00 H new ATOM 0 HZ PHE A 14 -0.237 -4.846 10.007 1.00 0.00 H new ATOM 189 N VAL A 15 -0.106 -3.055 2.877 1.00 0.00 N ATOM 190 CA VAL A 15 0.900 -3.803 2.050 1.00 0.00 C ATOM 191 C VAL A 15 1.955 -2.826 1.504 1.00 0.00 C ATOM 192 O VAL A 15 3.131 -3.141 1.473 1.00 0.00 O ATOM 193 CB VAL A 15 0.098 -4.465 0.914 1.00 0.00 C ATOM 194 CG1 VAL A 15 1.045 -5.124 -0.096 1.00 0.00 C ATOM 195 CG2 VAL A 15 -0.829 -5.540 1.494 1.00 0.00 C ATOM 0 H VAL A 15 -1.045 -3.020 2.479 1.00 0.00 H new ATOM 0 HA VAL A 15 1.439 -4.554 2.628 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.488 -3.695 0.412 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.462 -5.587 -0.892 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.706 -4.369 -0.522 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.641 -5.885 0.407 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.395 -6.006 0.687 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.234 -6.297 2.004 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.518 -5.082 2.203 1.00 0.00 H new ATOM 205 N GLY A 16 1.540 -1.650 1.082 1.00 0.00 N ATOM 206 CA GLY A 16 2.494 -0.633 0.539 1.00 0.00 C ATOM 207 C GLY A 16 3.514 -0.240 1.614 1.00 0.00 C ATOM 208 O GLY A 16 4.694 -0.141 1.333 1.00 0.00 O ATOM 0 H GLY A 16 0.565 -1.351 1.093 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.010 -1.036 -0.333 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.947 0.249 0.206 1.00 0.00 H new ATOM 212 N LEU A 17 3.067 -0.026 2.835 1.00 0.00 N ATOM 213 CA LEU A 17 4.002 0.355 3.948 1.00 0.00 C ATOM 214 C LEU A 17 5.019 -0.775 4.185 1.00 0.00 C ATOM 215 O LEU A 17 6.203 -0.522 4.317 1.00 0.00 O ATOM 216 CB LEU A 17 3.107 0.563 5.178 1.00 0.00 C ATOM 217 CG LEU A 17 3.940 1.064 6.366 1.00 0.00 C ATOM 218 CD1 LEU A 17 3.412 2.423 6.835 1.00 0.00 C ATOM 219 CD2 LEU A 17 3.837 0.059 7.517 1.00 0.00 C ATOM 0 H LEU A 17 2.087 -0.100 3.109 1.00 0.00 H new ATOM 0 HA LEU A 17 4.576 1.254 3.722 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.322 1.283 4.947 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.614 -0.373 5.440 1.00 0.00 H new ATOM 0 HG LEU A 17 4.980 1.168 6.057 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.007 2.773 7.678 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.481 3.142 6.018 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.371 2.323 7.142 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.428 0.412 8.362 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.795 -0.042 7.820 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.215 -0.909 7.189 1.00 0.00 H new ATOM 231 N VAL A 18 4.565 -2.010 4.228 1.00 0.00 N ATOM 232 CA VAL A 18 5.500 -3.165 4.445 1.00 0.00 C ATOM 233 C VAL A 18 6.470 -3.249 3.255 1.00 0.00 C ATOM 234 O VAL A 18 7.653 -3.467 3.432 1.00 0.00 O ATOM 235 CB VAL A 18 4.611 -4.418 4.539 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.472 -5.686 4.550 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.790 -4.372 5.831 1.00 0.00 C ATOM 0 H VAL A 18 3.584 -2.267 4.122 1.00 0.00 H new ATOM 0 HA VAL A 18 6.100 -3.060 5.349 1.00 0.00 H new ATOM 0 HB VAL A 18 3.949 -4.436 3.673 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.828 -6.563 4.617 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.058 -5.736 3.632 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.143 -5.663 5.409 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.162 -5.260 5.895 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.462 -4.341 6.688 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.161 -3.482 5.831 1.00 0.00 H new ATOM 247 N LEU A 19 5.976 -3.062 2.050 1.00 0.00 N ATOM 248 CA LEU A 19 6.862 -3.112 0.843 1.00 0.00 C ATOM 249 C LEU A 19 7.863 -1.945 0.887 1.00 0.00 C ATOM 250 O LEU A 19 8.986 -2.076 0.441 1.00 0.00 O ATOM 251 CB LEU A 19 5.929 -2.981 -0.366 1.00 0.00 C ATOM 252 CG LEU A 19 6.641 -3.480 -1.629 1.00 0.00 C ATOM 253 CD1 LEU A 19 6.337 -4.966 -1.841 1.00 0.00 C ATOM 254 CD2 LEU A 19 6.148 -2.680 -2.839 1.00 0.00 C ATOM 0 H LEU A 19 4.993 -2.876 1.852 1.00 0.00 H new ATOM 0 HA LEU A 19 7.440 -4.035 0.795 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.019 -3.557 -0.199 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.628 -1.941 -0.494 1.00 0.00 H new ATOM 0 HG LEU A 19 7.717 -3.346 -1.515 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.845 -5.317 -2.739 1.00 0.00 H new ATOM 0 HD12 LEU A 19 6.688 -5.536 -0.980 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.262 -5.105 -1.954 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.653 -3.033 -3.738 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.072 -2.814 -2.950 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.368 -1.623 -2.690 1.00 0.00 H new ATOM 266 N LEU A 20 7.464 -0.813 1.428 1.00 0.00 N ATOM 267 CA LEU A 20 8.381 0.370 1.516 1.00 0.00 C ATOM 268 C LEU A 20 9.493 0.109 2.548 1.00 0.00 C ATOM 269 O LEU A 20 10.621 0.522 2.353 1.00 0.00 O ATOM 270 CB LEU A 20 7.495 1.552 1.952 1.00 0.00 C ATOM 271 CG LEU A 20 7.895 2.852 1.231 1.00 0.00 C ATOM 272 CD1 LEU A 20 9.384 3.151 1.429 1.00 0.00 C ATOM 273 CD2 LEU A 20 7.593 2.734 -0.268 1.00 0.00 C ATOM 0 H LEU A 20 6.533 -0.659 1.815 1.00 0.00 H new ATOM 0 HA LEU A 20 8.874 0.573 0.565 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.451 1.323 1.739 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.578 1.692 3.030 1.00 0.00 H new ATOM 0 HG LEU A 20 7.315 3.670 1.659 1.00 0.00 H new ATOM 0 HD11 LEU A 20 9.642 4.074 0.910 1.00 0.00 H new ATOM 0 HD12 LEU A 20 9.595 3.262 2.493 1.00 0.00 H new ATOM 0 HD13 LEU A 20 9.977 2.330 1.025 1.00 0.00 H new ATOM 0 HD21 LEU A 20 7.879 3.658 -0.771 1.00 0.00 H new ATOM 0 HD22 LEU A 20 8.158 1.902 -0.689 1.00 0.00 H new ATOM 0 HD23 LEU A 20 6.527 2.558 -0.412 1.00 0.00 H new ATOM 285 N THR A 21 9.190 -0.569 3.636 1.00 0.00 N ATOM 286 CA THR A 21 10.238 -0.854 4.675 1.00 0.00 C ATOM 287 C THR A 21 11.282 -1.870 4.158 1.00 0.00 C ATOM 288 O THR A 21 12.399 -1.897 4.639 1.00 0.00 O ATOM 289 CB THR A 21 9.469 -1.368 5.913 1.00 0.00 C ATOM 290 OG1 THR A 21 10.126 -0.916 7.091 1.00 0.00 O ATOM 291 CG2 THR A 21 9.390 -2.899 5.944 1.00 0.00 C ATOM 0 H THR A 21 8.263 -0.937 3.848 1.00 0.00 H new ATOM 0 HA THR A 21 10.816 0.036 4.925 1.00 0.00 H new ATOM 0 HB THR A 21 8.452 -0.978 5.860 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.641 -1.238 7.880 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.841 -3.217 6.830 1.00 0.00 H new ATOM 0 HG22 THR A 21 8.875 -3.255 5.052 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.397 -3.315 5.972 1.00 0.00 H new ATOM 299 N LEU A 22 10.931 -2.695 3.193 1.00 0.00 N ATOM 300 CA LEU A 22 11.903 -3.703 2.653 1.00 0.00 C ATOM 301 C LEU A 22 12.424 -3.280 1.266 1.00 0.00 C ATOM 302 O LEU A 22 13.559 -3.562 0.928 1.00 0.00 O ATOM 303 CB LEU A 22 11.116 -5.015 2.557 1.00 0.00 C ATOM 304 CG LEU A 22 11.811 -6.100 3.389 1.00 0.00 C ATOM 305 CD1 LEU A 22 10.760 -6.955 4.103 1.00 0.00 C ATOM 306 CD2 LEU A 22 12.652 -6.990 2.467 1.00 0.00 C ATOM 0 H LEU A 22 10.009 -2.712 2.756 1.00 0.00 H new ATOM 0 HA LEU A 22 12.779 -3.799 3.295 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.097 -4.866 2.915 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.045 -5.332 1.516 1.00 0.00 H new ATOM 0 HG LEU A 22 12.457 -5.628 4.130 1.00 0.00 H new ATOM 0 HD11 LEU A 22 11.257 -7.725 4.693 1.00 0.00 H new ATOM 0 HD12 LEU A 22 10.162 -6.323 4.760 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.111 -7.426 3.364 1.00 0.00 H new ATOM 0 HD21 LEU A 22 13.146 -7.761 3.058 1.00 0.00 H new ATOM 0 HD22 LEU A 22 12.006 -7.459 1.725 1.00 0.00 H new ATOM 0 HD23 LEU A 22 13.403 -6.383 1.961 1.00 0.00 H new ATOM 318 N SER A 23 11.600 -2.614 0.477 1.00 0.00 N ATOM 319 CA SER A 23 11.989 -2.150 -0.900 1.00 0.00 C ATOM 320 C SER A 23 12.167 -3.341 -1.862 1.00 0.00 C ATOM 321 O SER A 23 12.224 -4.480 -1.431 1.00 0.00 O ATOM 322 CB SER A 23 13.300 -1.367 -0.739 1.00 0.00 C ATOM 323 OG SER A 23 13.183 -0.122 -1.415 1.00 0.00 O ATOM 0 H SER A 23 10.646 -2.367 0.742 1.00 0.00 H new ATOM 0 HA SER A 23 11.210 -1.524 -1.334 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.513 -1.203 0.317 1.00 0.00 H new ATOM 0 HB3 SER A 23 14.133 -1.940 -1.147 1.00 0.00 H new ATOM 0 HG SER A 23 14.016 0.384 -1.315 1.00 0.00 H new ATOM 329 N PRO A 24 12.250 -3.044 -3.143 1.00 0.00 N ATOM 330 CA PRO A 24 12.428 -4.104 -4.169 1.00 0.00 C ATOM 331 C PRO A 24 13.927 -4.405 -4.344 1.00 0.00 C ATOM 332 O PRO A 24 14.493 -4.188 -5.402 1.00 0.00 O ATOM 333 CB PRO A 24 11.819 -3.472 -5.422 1.00 0.00 C ATOM 334 CG PRO A 24 11.920 -1.990 -5.227 1.00 0.00 C ATOM 335 CD PRO A 24 12.186 -1.715 -3.769 1.00 0.00 C ATOM 0 HA PRO A 24 11.961 -5.057 -3.921 1.00 0.00 H new ATOM 0 HB2 PRO A 24 12.356 -3.785 -6.317 1.00 0.00 H new ATOM 0 HB3 PRO A 24 10.781 -3.779 -5.549 1.00 0.00 H new ATOM 0 HG2 PRO A 24 12.722 -1.581 -5.842 1.00 0.00 H new ATOM 0 HG3 PRO A 24 10.997 -1.503 -5.542 1.00 0.00 H new ATOM 0 HD2 PRO A 24 13.119 -1.168 -3.633 1.00 0.00 H new ATOM 0 HD3 PRO A 24 11.394 -1.108 -3.330 1.00 0.00 H new ATOM 343 N HIS A 25 14.567 -4.897 -3.299 1.00 0.00 N ATOM 344 CA HIS A 25 16.034 -5.223 -3.344 1.00 0.00 C ATOM 345 C HIS A 25 16.843 -4.016 -3.856 1.00 0.00 C ATOM 346 O HIS A 25 17.705 -4.147 -4.708 1.00 0.00 O ATOM 347 CB HIS A 25 16.164 -6.433 -4.282 1.00 0.00 C ATOM 348 CG HIS A 25 15.921 -7.702 -3.511 1.00 0.00 C ATOM 349 ND1 HIS A 25 16.957 -8.497 -3.047 1.00 0.00 N ATOM 350 CD2 HIS A 25 14.763 -8.326 -3.113 1.00 0.00 C ATOM 351 CE1 HIS A 25 16.409 -9.543 -2.403 1.00 0.00 C ATOM 352 NE2 HIS A 25 15.074 -9.489 -2.413 1.00 0.00 N ATOM 0 H HIS A 25 14.123 -5.089 -2.401 1.00 0.00 H new ATOM 0 HA HIS A 25 16.430 -5.453 -2.355 1.00 0.00 H new ATOM 0 HB2 HIS A 25 15.448 -6.350 -5.099 1.00 0.00 H new ATOM 0 HB3 HIS A 25 17.158 -6.453 -4.730 1.00 0.00 H new ATOM 0 HD2 HIS A 25 13.764 -7.969 -3.313 1.00 0.00 H new ATOM 0 HE1 HIS A 25 16.979 -10.331 -1.934 1.00 0.00 H new ATOM 0 HE2 HIS A 25 14.423 -10.156 -1.998 1.00 0.00 H new ATOM 360 N TYR A 26 16.562 -2.840 -3.341 1.00 0.00 N ATOM 361 CA TYR A 26 17.294 -1.614 -3.784 1.00 0.00 C ATOM 362 C TYR A 26 17.878 -0.862 -2.581 1.00 0.00 C ATOM 363 O TYR A 26 17.160 -0.512 -1.660 1.00 0.00 O ATOM 364 CB TYR A 26 16.238 -0.765 -4.500 1.00 0.00 C ATOM 365 CG TYR A 26 16.919 0.260 -5.372 1.00 0.00 C ATOM 366 CD1 TYR A 26 17.382 -0.100 -6.642 1.00 0.00 C ATOM 367 CD2 TYR A 26 17.088 1.571 -4.909 1.00 0.00 C ATOM 368 CE1 TYR A 26 18.015 0.851 -7.449 1.00 0.00 C ATOM 369 CE2 TYR A 26 17.721 2.520 -5.717 1.00 0.00 C ATOM 370 CZ TYR A 26 18.185 2.161 -6.987 1.00 0.00 C ATOM 371 OH TYR A 26 18.810 3.097 -7.783 1.00 0.00 O ATOM 0 H TYR A 26 15.851 -2.679 -2.628 1.00 0.00 H new ATOM 0 HA TYR A 26 18.138 -1.851 -4.432 1.00 0.00 H new ATOM 0 HB2 TYR A 26 15.594 -1.402 -5.106 1.00 0.00 H new ATOM 0 HB3 TYR A 26 15.599 -0.269 -3.769 1.00 0.00 H new ATOM 0 HD1 TYR A 26 17.251 -1.111 -6.999 1.00 0.00 H new ATOM 0 HD2 TYR A 26 16.730 1.848 -3.929 1.00 0.00 H new ATOM 0 HE1 TYR A 26 18.373 0.574 -8.430 1.00 0.00 H new ATOM 0 HE2 TYR A 26 17.852 3.531 -5.361 1.00 0.00 H new ATOM 0 HH TYR A 26 18.845 3.956 -7.312 1.00 0.00 H new ATOM 381 N LYS A 27 19.174 -0.615 -2.600 1.00 0.00 N ATOM 382 CA LYS A 27 19.867 0.116 -1.482 1.00 0.00 C ATOM 383 C LYS A 27 19.613 -0.574 -0.120 1.00 0.00 C ATOM 384 O LYS A 27 19.459 0.118 0.876 1.00 0.00 O ATOM 385 CB LYS A 27 19.306 1.550 -1.537 1.00 0.00 C ATOM 386 CG LYS A 27 20.281 2.529 -0.870 1.00 0.00 C ATOM 387 CD LYS A 27 21.497 2.767 -1.774 1.00 0.00 C ATOM 388 CE LYS A 27 22.242 4.033 -1.327 1.00 0.00 C ATOM 389 NZ LYS A 27 22.996 3.656 -0.092 1.00 0.00 N ATOM 390 OXT LYS A 27 19.583 -1.795 -0.094 1.00 0.00 O ATOM 0 H LYS A 27 19.792 -0.896 -3.361 1.00 0.00 H new ATOM 0 HA LYS A 27 20.951 0.117 -1.593 1.00 0.00 H new ATOM 0 HB2 LYS A 27 19.138 1.843 -2.573 1.00 0.00 H new ATOM 0 HB3 LYS A 27 18.340 1.589 -1.034 1.00 0.00 H new ATOM 0 HG2 LYS A 27 19.777 3.475 -0.670 1.00 0.00 H new ATOM 0 HG3 LYS A 27 20.606 2.131 0.091 1.00 0.00 H new ATOM 0 HD2 LYS A 27 22.166 1.907 -1.732 1.00 0.00 H new ATOM 0 HD3 LYS A 27 21.176 2.871 -2.810 1.00 0.00 H new ATOM 0 HE2 LYS A 27 22.920 4.382 -2.106 1.00 0.00 H new ATOM 0 HE3 LYS A 27 21.544 4.845 -1.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 22.755 4.314 0.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 22.740 2.688 0.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 24.018 3.703 -0.281 1.00 0.00 H new TER 404 LYS A 27