USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 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+ -121:sc= 0 (180deg=-0.00894) 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 91:sc= 1.24 USER MOD Single : A 23 SER OG : rot 180:sc= 0 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -15.240 -5.125 16.803 1.00 0.00 N ATOM 2 CA MET A 1 -15.887 -4.841 15.484 1.00 0.00 C ATOM 3 C MET A 1 -15.693 -3.363 15.127 1.00 0.00 C ATOM 4 O MET A 1 -16.294 -2.490 15.727 1.00 0.00 O ATOM 5 CB MET A 1 -17.377 -5.172 15.661 1.00 0.00 C ATOM 6 CG MET A 1 -17.599 -6.682 15.521 1.00 0.00 C ATOM 7 SD MET A 1 -18.110 -7.065 13.827 1.00 0.00 S ATOM 8 CE MET A 1 -17.722 -8.832 13.863 1.00 0.00 C ATOM 0 H1 MET A 1 -14.517 -5.863 16.683 1.00 0.00 H new ATOM 0 H2 MET A 1 -14.794 -4.258 17.165 1.00 0.00 H new ATOM 0 H3 MET A 1 -15.959 -5.452 17.479 1.00 0.00 H new ATOM 0 HA MET A 1 -15.453 -5.432 14.677 1.00 0.00 H new ATOM 0 HB2 MET A 1 -17.719 -4.835 16.640 1.00 0.00 H new ATOM 0 HB3 MET A 1 -17.967 -4.639 14.916 1.00 0.00 H new ATOM 0 HG2 MET A 1 -16.682 -7.219 15.765 1.00 0.00 H new ATOM 0 HG3 MET A 1 -18.361 -7.015 16.226 1.00 0.00 H new ATOM 0 HE1 MET A 1 -17.965 -9.278 12.898 1.00 0.00 H new ATOM 0 HE2 MET A 1 -16.660 -8.967 14.068 1.00 0.00 H new ATOM 0 HE3 MET A 1 -18.307 -9.317 14.644 1.00 0.00 H new ATOM 20 N ASP A 2 -14.849 -3.082 14.162 1.00 0.00 N ATOM 21 CA ASP A 2 -14.591 -1.664 13.756 1.00 0.00 C ATOM 22 C ASP A 2 -14.933 -1.463 12.276 1.00 0.00 C ATOM 23 O ASP A 2 -14.872 -2.393 11.489 1.00 0.00 O ATOM 24 CB ASP A 2 -13.095 -1.439 14.007 1.00 0.00 C ATOM 25 CG ASP A 2 -12.782 -1.596 15.500 1.00 0.00 C ATOM 26 OD1 ASP A 2 -12.517 -2.714 15.919 1.00 0.00 O ATOM 27 OD2 ASP A 2 -12.812 -0.599 16.200 1.00 0.00 O ATOM 0 H ASP A 2 -14.324 -3.780 13.635 1.00 0.00 H new ATOM 0 HA ASP A 2 -15.203 -0.958 14.317 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -12.510 -2.153 13.428 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -12.807 -0.443 13.670 1.00 0.00 H new ATOM 32 N ARG A 3 -15.297 -0.260 11.896 1.00 0.00 N ATOM 33 CA ARG A 3 -15.651 0.017 10.469 1.00 0.00 C ATOM 34 C ARG A 3 -15.489 1.514 10.160 1.00 0.00 C ATOM 35 O ARG A 3 -15.023 2.275 10.987 1.00 0.00 O ATOM 36 CB ARG A 3 -17.115 -0.423 10.328 1.00 0.00 C ATOM 37 CG ARG A 3 -17.269 -1.332 9.103 1.00 0.00 C ATOM 38 CD ARG A 3 -18.320 -2.414 9.383 1.00 0.00 C ATOM 39 NE ARG A 3 -17.574 -3.707 9.369 1.00 0.00 N ATOM 40 CZ ARG A 3 -17.612 -4.500 10.408 1.00 0.00 C ATOM 41 NH1 ARG A 3 -18.547 -5.412 10.500 1.00 0.00 N ATOM 42 NH2 ARG A 3 -16.709 -4.372 11.348 1.00 0.00 N ATOM 0 H ARG A 3 -15.364 0.545 12.518 1.00 0.00 H new ATOM 0 HA ARG A 3 -15.004 -0.514 9.770 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -17.434 -0.951 11.227 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -17.759 0.451 10.227 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -17.565 -0.741 8.236 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -16.313 -1.796 8.861 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -18.805 -2.251 10.346 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -19.104 -2.405 8.626 1.00 0.00 H new ATOM 0 HE ARG A 3 -17.033 -3.973 8.546 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -19.245 -5.503 9.762 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -18.578 -6.031 11.310 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -15.985 -3.659 11.266 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -16.730 -4.986 12.162 1.00 0.00 H new ATOM 56 N GLU A 4 -15.871 1.930 8.969 1.00 0.00 N ATOM 57 CA GLU A 4 -15.762 3.373 8.542 1.00 0.00 C ATOM 58 C GLU A 4 -14.306 3.883 8.596 1.00 0.00 C ATOM 59 O GLU A 4 -14.067 5.074 8.686 1.00 0.00 O ATOM 60 CB GLU A 4 -16.669 4.179 9.490 1.00 0.00 C ATOM 61 CG GLU A 4 -18.112 3.652 9.445 1.00 0.00 C ATOM 62 CD GLU A 4 -18.719 3.876 8.056 1.00 0.00 C ATOM 63 OE1 GLU A 4 -19.236 4.957 7.822 1.00 0.00 O ATOM 64 OE2 GLU A 4 -18.655 2.961 7.250 1.00 0.00 O ATOM 0 H GLU A 4 -16.264 1.315 8.257 1.00 0.00 H new ATOM 0 HA GLU A 4 -16.075 3.487 7.504 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -16.286 4.116 10.508 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -16.653 5.232 9.208 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -18.126 2.589 9.688 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -18.715 4.159 10.198 1.00 0.00 H new ATOM 71 N MET A 5 -13.341 2.989 8.530 1.00 0.00 N ATOM 72 CA MET A 5 -11.891 3.380 8.564 1.00 0.00 C ATOM 73 C MET A 5 -11.010 2.155 8.265 1.00 0.00 C ATOM 74 O MET A 5 -10.091 2.234 7.472 1.00 0.00 O ATOM 75 CB MET A 5 -11.588 3.965 9.961 1.00 0.00 C ATOM 76 CG MET A 5 -12.117 3.078 11.099 1.00 0.00 C ATOM 77 SD MET A 5 -10.724 2.404 12.042 1.00 0.00 S ATOM 78 CE MET A 5 -11.488 2.480 13.683 1.00 0.00 C ATOM 0 H MET A 5 -13.502 1.985 8.452 1.00 0.00 H new ATOM 0 HA MET A 5 -11.674 4.130 7.803 1.00 0.00 H new ATOM 0 HB2 MET A 5 -10.511 4.090 10.073 1.00 0.00 H new ATOM 0 HB3 MET A 5 -12.034 4.956 10.040 1.00 0.00 H new ATOM 0 HG2 MET A 5 -12.766 3.659 11.755 1.00 0.00 H new ATOM 0 HG3 MET A 5 -12.720 2.267 10.691 1.00 0.00 H new ATOM 0 HE1 MET A 5 -10.787 2.104 14.428 1.00 0.00 H new ATOM 0 HE2 MET A 5 -11.747 3.513 13.916 1.00 0.00 H new ATOM 0 HE3 MET A 5 -12.391 1.869 13.693 1.00 0.00 H new ATOM 88 N ALA A 6 -11.289 1.025 8.880 1.00 0.00 N ATOM 89 CA ALA A 6 -10.484 -0.213 8.631 1.00 0.00 C ATOM 90 C ALA A 6 -11.128 -1.039 7.502 1.00 0.00 C ATOM 91 O ALA A 6 -11.241 -2.248 7.588 1.00 0.00 O ATOM 92 CB ALA A 6 -10.504 -0.975 9.963 1.00 0.00 C ATOM 0 H ALA A 6 -12.049 0.910 9.550 1.00 0.00 H new ATOM 0 HA ALA A 6 -9.464 0.004 8.314 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.933 -1.898 9.863 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -10.059 -0.357 10.743 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -11.534 -1.212 10.231 1.00 0.00 H new ATOM 98 N ALA A 7 -11.544 -0.385 6.440 1.00 0.00 N ATOM 99 CA ALA A 7 -12.176 -1.095 5.285 1.00 0.00 C ATOM 100 C ALA A 7 -11.306 -0.863 4.046 1.00 0.00 C ATOM 101 O ALA A 7 -10.890 -1.801 3.392 1.00 0.00 O ATOM 102 CB ALA A 7 -13.565 -0.464 5.126 1.00 0.00 C ATOM 0 H ALA A 7 -11.470 0.626 6.326 1.00 0.00 H new ATOM 0 HA ALA A 7 -12.264 -2.172 5.431 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -14.087 -0.938 4.294 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -14.137 -0.608 6.043 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -13.460 0.603 4.928 1.00 0.00 H new ATOM 108 N SER A 8 -11.020 0.380 3.736 1.00 0.00 N ATOM 109 CA SER A 8 -10.164 0.709 2.556 1.00 0.00 C ATOM 110 C SER A 8 -8.802 1.204 3.062 1.00 0.00 C ATOM 111 O SER A 8 -7.768 0.742 2.616 1.00 0.00 O ATOM 112 CB SER A 8 -10.907 1.812 1.795 1.00 0.00 C ATOM 113 OG SER A 8 -10.322 1.970 0.508 1.00 0.00 O ATOM 0 H SER A 8 -11.350 1.191 4.260 1.00 0.00 H new ATOM 0 HA SER A 8 -9.986 -0.148 1.907 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.962 1.556 1.699 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.856 2.750 2.348 1.00 0.00 H new ATOM 0 HG SER A 8 -10.796 2.674 0.017 1.00 0.00 H new ATOM 119 N ALA A 9 -8.804 2.136 3.993 1.00 0.00 N ATOM 120 CA ALA A 9 -7.522 2.677 4.551 1.00 0.00 C ATOM 121 C ALA A 9 -6.738 1.585 5.299 1.00 0.00 C ATOM 122 O ALA A 9 -5.523 1.573 5.261 1.00 0.00 O ATOM 123 CB ALA A 9 -7.930 3.794 5.513 1.00 0.00 C ATOM 0 H ALA A 9 -9.648 2.547 4.392 1.00 0.00 H new ATOM 0 HA ALA A 9 -6.868 3.040 3.758 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.038 4.235 5.958 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.480 4.561 4.968 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -8.563 3.383 6.300 1.00 0.00 H new ATOM 129 N GLY A 10 -7.407 0.675 5.972 1.00 0.00 N ATOM 130 CA GLY A 10 -6.682 -0.404 6.712 1.00 0.00 C ATOM 131 C GLY A 10 -6.511 -1.640 5.818 1.00 0.00 C ATOM 132 O GLY A 10 -7.124 -2.662 6.063 1.00 0.00 O ATOM 0 H GLY A 10 -8.424 0.635 6.039 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.706 -0.041 7.033 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.235 -0.672 7.612 1.00 0.00 H new ATOM 136 N GLY A 11 -5.689 -1.559 4.791 1.00 0.00 N ATOM 137 CA GLY A 11 -5.488 -2.740 3.892 1.00 0.00 C ATOM 138 C GLY A 11 -4.394 -2.462 2.853 1.00 0.00 C ATOM 139 O GLY A 11 -3.239 -2.783 3.065 1.00 0.00 O ATOM 0 H GLY A 11 -5.153 -0.728 4.541 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.216 -3.612 4.487 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.423 -2.979 3.385 1.00 0.00 H new ATOM 143 N ALA A 12 -4.762 -1.871 1.736 1.00 0.00 N ATOM 144 CA ALA A 12 -3.766 -1.559 0.652 1.00 0.00 C ATOM 145 C ALA A 12 -2.631 -0.666 1.178 1.00 0.00 C ATOM 146 O ALA A 12 -1.479 -0.870 0.841 1.00 0.00 O ATOM 147 CB ALA A 12 -4.557 -0.835 -0.443 1.00 0.00 C ATOM 0 H ALA A 12 -5.719 -1.588 1.527 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.294 -2.468 0.278 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.889 -0.578 -1.265 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.350 -1.486 -0.810 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.995 0.075 -0.034 1.00 0.00 H new ATOM 153 N VAL A 13 -2.950 0.308 2.003 1.00 0.00 N ATOM 154 CA VAL A 13 -1.897 1.221 2.570 1.00 0.00 C ATOM 155 C VAL A 13 -0.867 0.385 3.351 1.00 0.00 C ATOM 156 O VAL A 13 0.328 0.599 3.241 1.00 0.00 O ATOM 157 CB VAL A 13 -2.630 2.200 3.506 1.00 0.00 C ATOM 158 CG1 VAL A 13 -1.641 3.230 4.063 1.00 0.00 C ATOM 159 CG2 VAL A 13 -3.737 2.942 2.743 1.00 0.00 C ATOM 0 H VAL A 13 -3.901 0.512 2.310 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.362 1.764 1.791 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.071 1.628 4.322 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.167 3.919 4.724 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.858 2.717 4.622 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.194 3.787 3.240 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.246 3.630 3.418 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.297 3.502 1.918 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.455 2.221 2.351 1.00 0.00 H new ATOM 169 N PHE A 14 -1.339 -0.568 4.128 1.00 0.00 N ATOM 170 CA PHE A 14 -0.420 -1.444 4.924 1.00 0.00 C ATOM 171 C PHE A 14 0.437 -2.302 3.982 1.00 0.00 C ATOM 172 O PHE A 14 1.616 -2.477 4.219 1.00 0.00 O ATOM 173 CB PHE A 14 -1.327 -2.326 5.791 1.00 0.00 C ATOM 174 CG PHE A 14 -0.620 -2.667 7.083 1.00 0.00 C ATOM 175 CD1 PHE A 14 0.365 -3.664 7.103 1.00 0.00 C ATOM 176 CD2 PHE A 14 -0.949 -1.987 8.263 1.00 0.00 C ATOM 177 CE1 PHE A 14 1.019 -3.978 8.299 1.00 0.00 C ATOM 178 CE2 PHE A 14 -0.293 -2.302 9.459 1.00 0.00 C ATOM 179 CZ PHE A 14 0.690 -3.299 9.477 1.00 0.00 C ATOM 0 H PHE A 14 -2.331 -0.776 4.243 1.00 0.00 H new ATOM 0 HA PHE A 14 0.266 -0.861 5.539 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.262 -1.806 6.003 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.584 -3.239 5.254 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.619 -4.190 6.195 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.709 -1.220 8.250 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.779 -4.745 8.313 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.545 -1.776 10.368 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.194 -3.544 10.400 1.00 0.00 H new ATOM 189 N VAL A 15 -0.140 -2.828 2.919 1.00 0.00 N ATOM 190 CA VAL A 15 0.647 -3.671 1.953 1.00 0.00 C ATOM 191 C VAL A 15 1.788 -2.827 1.354 1.00 0.00 C ATOM 192 O VAL A 15 2.905 -3.294 1.222 1.00 0.00 O ATOM 193 CB VAL A 15 -0.352 -4.122 0.870 1.00 0.00 C ATOM 194 CG1 VAL A 15 0.381 -4.848 -0.262 1.00 0.00 C ATOM 195 CG2 VAL A 15 -1.380 -5.082 1.481 1.00 0.00 C ATOM 0 H VAL A 15 -1.124 -2.709 2.680 1.00 0.00 H new ATOM 0 HA VAL A 15 1.105 -4.537 2.431 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.852 -3.238 0.474 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.338 -5.161 -1.019 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.113 -4.176 -0.711 1.00 0.00 H new ATOM 0 HG13 VAL A 15 0.891 -5.725 0.138 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.084 -5.398 0.712 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.867 -5.955 1.885 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.920 -4.576 2.281 1.00 0.00 H new ATOM 205 N GLY A 16 1.510 -1.588 1.005 1.00 0.00 N ATOM 206 CA GLY A 16 2.564 -0.697 0.428 1.00 0.00 C ATOM 207 C GLY A 16 3.638 -0.427 1.490 1.00 0.00 C ATOM 208 O GLY A 16 4.817 -0.414 1.189 1.00 0.00 O ATOM 0 H GLY A 16 0.590 -1.157 1.098 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.012 -1.165 -0.448 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.121 0.242 0.096 1.00 0.00 H new ATOM 212 N LEU A 17 3.230 -0.220 2.725 1.00 0.00 N ATOM 213 CA LEU A 17 4.207 0.043 3.828 1.00 0.00 C ATOM 214 C LEU A 17 5.118 -1.176 4.015 1.00 0.00 C ATOM 215 O LEU A 17 6.318 -1.030 4.107 1.00 0.00 O ATOM 216 CB LEU A 17 3.370 0.300 5.088 1.00 0.00 C ATOM 217 CG LEU A 17 3.092 1.800 5.228 1.00 0.00 C ATOM 218 CD1 LEU A 17 1.933 2.023 6.205 1.00 0.00 C ATOM 219 CD2 LEU A 17 4.344 2.504 5.760 1.00 0.00 C ATOM 0 H LEU A 17 2.252 -0.223 3.014 1.00 0.00 H new ATOM 0 HA LEU A 17 4.849 0.896 3.609 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.431 -0.250 5.030 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.899 -0.065 5.968 1.00 0.00 H new ATOM 0 HG LEU A 17 2.827 2.208 4.253 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.739 3.091 6.301 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.040 1.524 5.829 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.195 1.612 7.180 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.147 3.571 5.860 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.607 2.091 6.734 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.170 2.351 5.066 1.00 0.00 H new ATOM 231 N VAL A 18 4.561 -2.370 4.060 1.00 0.00 N ATOM 232 CA VAL A 18 5.403 -3.605 4.232 1.00 0.00 C ATOM 233 C VAL A 18 6.517 -3.623 3.168 1.00 0.00 C ATOM 234 O VAL A 18 7.645 -3.969 3.461 1.00 0.00 O ATOM 235 CB VAL A 18 4.436 -4.794 4.066 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.209 -6.109 3.911 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.537 -4.898 5.304 1.00 0.00 C ATOM 0 H VAL A 18 3.558 -2.542 3.985 1.00 0.00 H new ATOM 0 HA VAL A 18 5.896 -3.645 5.203 1.00 0.00 H new ATOM 0 HB VAL A 18 3.837 -4.625 3.171 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.505 -6.933 3.795 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.850 -6.053 3.031 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.822 -6.277 4.796 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.853 -5.739 5.187 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.154 -5.052 6.190 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.965 -3.977 5.416 1.00 0.00 H new ATOM 247 N LEU A 19 6.200 -3.240 1.950 1.00 0.00 N ATOM 248 CA LEU A 19 7.228 -3.215 0.859 1.00 0.00 C ATOM 249 C LEU A 19 8.124 -1.976 1.014 1.00 0.00 C ATOM 250 O LEU A 19 9.334 -2.079 0.937 1.00 0.00 O ATOM 251 CB LEU A 19 6.440 -3.157 -0.456 1.00 0.00 C ATOM 252 CG LEU A 19 6.715 -4.413 -1.286 1.00 0.00 C ATOM 253 CD1 LEU A 19 6.015 -5.620 -0.651 1.00 0.00 C ATOM 254 CD2 LEU A 19 6.181 -4.208 -2.707 1.00 0.00 C ATOM 0 H LEU A 19 5.267 -2.942 1.665 1.00 0.00 H new ATOM 0 HA LEU A 19 7.879 -4.089 0.889 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.373 -3.075 -0.247 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.723 -2.269 -1.021 1.00 0.00 H new ATOM 0 HG LEU A 19 7.789 -4.595 -1.318 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.214 -6.511 -1.246 1.00 0.00 H new ATOM 0 HD12 LEU A 19 6.392 -5.768 0.361 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.940 -5.440 -0.616 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.375 -5.101 -3.301 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.107 -4.024 -2.669 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.680 -3.353 -3.163 1.00 0.00 H new ATOM 266 N LEU A 20 7.537 -0.816 1.236 1.00 0.00 N ATOM 267 CA LEU A 20 8.347 0.438 1.406 1.00 0.00 C ATOM 268 C LEU A 20 9.309 0.275 2.591 1.00 0.00 C ATOM 269 O LEU A 20 10.476 0.604 2.488 1.00 0.00 O ATOM 270 CB LEU A 20 7.345 1.572 1.672 1.00 0.00 C ATOM 271 CG LEU A 20 7.446 2.623 0.559 1.00 0.00 C ATOM 272 CD1 LEU A 20 6.205 2.553 -0.335 1.00 0.00 C ATOM 273 CD2 LEU A 20 7.544 4.021 1.181 1.00 0.00 C ATOM 0 H LEU A 20 6.528 -0.686 1.307 1.00 0.00 H new ATOM 0 HA LEU A 20 8.947 0.653 0.522 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.332 1.172 1.717 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.549 2.032 2.639 1.00 0.00 H new ATOM 0 HG LEU A 20 8.335 2.425 -0.040 1.00 0.00 H new ATOM 0 HD11 LEU A 20 6.282 3.301 -1.124 1.00 0.00 H new ATOM 0 HD12 LEU A 20 6.134 1.561 -0.782 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.314 2.746 0.263 1.00 0.00 H new ATOM 0 HD21 LEU A 20 7.616 4.767 0.390 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.656 4.215 1.783 1.00 0.00 H new ATOM 0 HD23 LEU A 20 8.430 4.077 1.813 1.00 0.00 H new ATOM 285 N THR A 21 8.829 -0.240 3.702 1.00 0.00 N ATOM 286 CA THR A 21 9.708 -0.444 4.898 1.00 0.00 C ATOM 287 C THR A 21 10.756 -1.525 4.580 1.00 0.00 C ATOM 288 O THR A 21 11.880 -1.448 5.037 1.00 0.00 O ATOM 289 CB THR A 21 8.781 -0.898 6.041 1.00 0.00 C ATOM 290 OG1 THR A 21 7.671 -0.010 6.161 1.00 0.00 O ATOM 291 CG2 THR A 21 9.553 -0.922 7.364 1.00 0.00 C ATOM 0 H THR A 21 7.859 -0.529 3.830 1.00 0.00 H new ATOM 0 HA THR A 21 10.243 0.464 5.175 1.00 0.00 H new ATOM 0 HB THR A 21 8.417 -1.900 5.813 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.935 -0.329 5.599 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.890 -1.244 8.167 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.390 -1.616 7.284 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.930 0.077 7.584 1.00 0.00 H new ATOM 299 N LEU A 22 10.389 -2.520 3.792 1.00 0.00 N ATOM 300 CA LEU A 22 11.347 -3.615 3.418 1.00 0.00 C ATOM 301 C LEU A 22 12.581 -3.027 2.718 1.00 0.00 C ATOM 302 O LEU A 22 13.689 -3.483 2.932 1.00 0.00 O ATOM 303 CB LEU A 22 10.584 -4.534 2.453 1.00 0.00 C ATOM 304 CG LEU A 22 10.694 -5.990 2.917 1.00 0.00 C ATOM 305 CD1 LEU A 22 9.440 -6.763 2.496 1.00 0.00 C ATOM 306 CD2 LEU A 22 11.924 -6.634 2.274 1.00 0.00 C ATOM 0 H LEU A 22 9.456 -2.617 3.390 1.00 0.00 H new ATOM 0 HA LEU A 22 11.696 -4.156 4.298 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.536 -4.237 2.407 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.988 -4.433 1.446 1.00 0.00 H new ATOM 0 HG LEU A 22 10.788 -6.017 4.003 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.522 -7.798 2.828 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.561 -6.305 2.950 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.344 -6.737 1.411 1.00 0.00 H new ATOM 0 HD21 LEU A 22 12.005 -7.670 2.602 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.825 -6.604 1.189 1.00 0.00 H new ATOM 0 HD23 LEU A 22 12.819 -6.088 2.572 1.00 0.00 H new ATOM 318 N SER A 23 12.391 -2.022 1.890 1.00 0.00 N ATOM 319 CA SER A 23 13.540 -1.391 1.171 1.00 0.00 C ATOM 320 C SER A 23 14.145 -0.266 2.030 1.00 0.00 C ATOM 321 O SER A 23 13.476 0.712 2.313 1.00 0.00 O ATOM 322 CB SER A 23 12.950 -0.830 -0.127 1.00 0.00 C ATOM 323 OG SER A 23 13.671 -1.360 -1.232 1.00 0.00 O ATOM 0 H SER A 23 11.480 -1.612 1.683 1.00 0.00 H new ATOM 0 HA SER A 23 14.341 -2.102 0.969 1.00 0.00 H new ATOM 0 HB2 SER A 23 11.895 -1.093 -0.205 1.00 0.00 H new ATOM 0 HB3 SER A 23 13.008 0.258 -0.127 1.00 0.00 H new ATOM 0 HG SER A 23 13.298 -1.006 -2.066 1.00 0.00 H new ATOM 329 N PRO A 24 15.392 -0.436 2.424 1.00 0.00 N ATOM 330 CA PRO A 24 16.080 0.589 3.262 1.00 0.00 C ATOM 331 C PRO A 24 16.413 1.842 2.435 1.00 0.00 C ATOM 332 O PRO A 24 16.881 1.753 1.313 1.00 0.00 O ATOM 333 CB PRO A 24 17.352 -0.119 3.729 1.00 0.00 C ATOM 334 CG PRO A 24 17.611 -1.167 2.699 1.00 0.00 C ATOM 335 CD PRO A 24 16.276 -1.576 2.139 1.00 0.00 C ATOM 0 HA PRO A 24 15.466 0.939 4.092 1.00 0.00 H new ATOM 0 HB2 PRO A 24 18.187 0.578 3.802 1.00 0.00 H new ATOM 0 HB3 PRO A 24 17.218 -0.561 4.716 1.00 0.00 H new ATOM 0 HG2 PRO A 24 18.257 -0.781 1.911 1.00 0.00 H new ATOM 0 HG3 PRO A 24 18.122 -2.023 3.140 1.00 0.00 H new ATOM 0 HD2 PRO A 24 16.338 -1.772 1.069 1.00 0.00 H new ATOM 0 HD3 PRO A 24 15.911 -2.489 2.610 1.00 0.00 H new ATOM 343 N HIS A 25 16.169 3.004 2.989 1.00 0.00 N ATOM 344 CA HIS A 25 16.463 4.281 2.260 1.00 0.00 C ATOM 345 C HIS A 25 17.798 4.861 2.742 1.00 0.00 C ATOM 346 O HIS A 25 18.694 5.102 1.955 1.00 0.00 O ATOM 347 CB HIS A 25 15.301 5.223 2.593 1.00 0.00 C ATOM 348 CG HIS A 25 14.150 4.958 1.661 1.00 0.00 C ATOM 349 ND1 HIS A 25 14.060 5.548 0.410 1.00 0.00 N ATOM 350 CD2 HIS A 25 13.034 4.167 1.782 1.00 0.00 C ATOM 351 CE1 HIS A 25 12.926 5.110 -0.166 1.00 0.00 C ATOM 352 NE2 HIS A 25 12.262 4.264 0.627 1.00 0.00 N ATOM 0 H HIS A 25 15.776 3.125 3.922 1.00 0.00 H new ATOM 0 HA HIS A 25 16.551 4.132 1.184 1.00 0.00 H new ATOM 0 HB2 HIS A 25 14.986 5.076 3.626 1.00 0.00 H new ATOM 0 HB3 HIS A 25 15.624 6.260 2.502 1.00 0.00 H new ATOM 0 HD2 HIS A 25 12.792 3.561 2.643 1.00 0.00 H new ATOM 0 HE1 HIS A 25 12.593 5.406 -1.150 1.00 0.00 H new ATOM 0 HE2 HIS A 25 11.380 3.791 0.429 1.00 0.00 H new ATOM 360 N TYR A 26 17.931 5.080 4.029 1.00 0.00 N ATOM 361 CA TYR A 26 19.198 5.637 4.589 1.00 0.00 C ATOM 362 C TYR A 26 19.580 4.833 5.836 1.00 0.00 C ATOM 363 O TYR A 26 19.004 5.022 6.892 1.00 0.00 O ATOM 364 CB TYR A 26 18.894 7.102 4.934 1.00 0.00 C ATOM 365 CG TYR A 26 18.814 7.922 3.665 1.00 0.00 C ATOM 366 CD1 TYR A 26 19.978 8.204 2.939 1.00 0.00 C ATOM 367 CD2 TYR A 26 17.575 8.396 3.215 1.00 0.00 C ATOM 368 CE1 TYR A 26 19.903 8.960 1.764 1.00 0.00 C ATOM 369 CE2 TYR A 26 17.502 9.153 2.040 1.00 0.00 C ATOM 370 CZ TYR A 26 18.665 9.435 1.315 1.00 0.00 C ATOM 371 OH TYR A 26 18.592 10.181 0.157 1.00 0.00 O ATOM 0 H TYR A 26 17.205 4.893 4.721 1.00 0.00 H new ATOM 0 HA TYR A 26 20.035 5.578 3.893 1.00 0.00 H new ATOM 0 HB2 TYR A 26 17.953 7.169 5.481 1.00 0.00 H new ATOM 0 HB3 TYR A 26 19.671 7.500 5.587 1.00 0.00 H new ATOM 0 HD1 TYR A 26 20.933 7.838 3.286 1.00 0.00 H new ATOM 0 HD2 TYR A 26 16.677 8.178 3.774 1.00 0.00 H new ATOM 0 HE1 TYR A 26 20.800 9.177 1.203 1.00 0.00 H new ATOM 0 HE2 TYR A 26 16.547 9.520 1.693 1.00 0.00 H new ATOM 0 HH TYR A 26 17.660 10.431 -0.013 1.00 0.00 H new ATOM 381 N LYS A 27 20.540 3.938 5.697 1.00 0.00 N ATOM 382 CA LYS A 27 21.018 3.065 6.823 1.00 0.00 C ATOM 383 C LYS A 27 19.939 2.036 7.205 1.00 0.00 C ATOM 384 O LYS A 27 20.090 0.894 6.806 1.00 0.00 O ATOM 385 CB LYS A 27 21.378 3.988 8.000 1.00 0.00 C ATOM 386 CG LYS A 27 22.169 3.193 9.044 1.00 0.00 C ATOM 387 CD LYS A 27 22.754 4.147 10.089 1.00 0.00 C ATOM 388 CE LYS A 27 24.172 4.557 9.673 1.00 0.00 C ATOM 389 NZ LYS A 27 24.500 5.759 10.495 1.00 0.00 N ATOM 390 OXT LYS A 27 18.986 2.391 7.882 1.00 0.00 O ATOM 0 H LYS A 27 21.027 3.774 4.816 1.00 0.00 H new ATOM 0 HA LYS A 27 21.897 2.492 6.528 1.00 0.00 H new ATOM 0 HB2 LYS A 27 21.968 4.834 7.647 1.00 0.00 H new ATOM 0 HB3 LYS A 27 20.472 4.396 8.447 1.00 0.00 H new ATOM 0 HG2 LYS A 27 21.519 2.463 9.528 1.00 0.00 H new ATOM 0 HG3 LYS A 27 22.970 2.635 8.559 1.00 0.00 H new ATOM 0 HD2 LYS A 27 22.122 5.030 10.184 1.00 0.00 H new ATOM 0 HD3 LYS A 27 22.776 3.664 11.066 1.00 0.00 H new ATOM 0 HE2 LYS A 27 24.883 3.751 9.856 1.00 0.00 H new ATOM 0 HE3 LYS A 27 24.217 4.786 8.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 25.457 6.090 10.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 23.813 6.514 10.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 24.458 5.511 11.504 1.00 0.00 H new TER 404 LYS A 27