USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 270 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 13 HIS : no HE2:sc= -6.34! C(o=-14!,f=-14!) USER MOD Set 1.2: A 16 LYS NZ :NH3+ -115:sc= -8.03! (180deg=-6.67!) USER MOD Single : A 1 ASP N :NH3+ 157:sc= 1.21 (180deg=0.664) USER MOD Single : A 6 HIS : no HD1:sc= -0.444 X(o=-0.44,f=-0.19) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.268 X(o=-0.27,f=-0.098) USER MOD Single : A 15 GLN : amide:sc= -2.04 X(o=-2,f=-2.4!) USER MOD Single : A 26 SER OG : rot 122:sc= 1.1 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -26.531 0.487 3.333 1.00 0.00 N ATOM 2 CA ASP A 1 -25.612 1.226 2.484 1.00 0.00 C ATOM 3 C ASP A 1 -25.709 2.717 2.811 1.00 0.00 C ATOM 4 O ASP A 1 -26.417 3.108 3.738 1.00 0.00 O ATOM 5 CB ASP A 1 -25.959 1.044 1.004 1.00 0.00 C ATOM 6 CG ASP A 1 -26.085 -0.411 0.546 1.00 0.00 C ATOM 7 OD1 ASP A 1 -26.538 -1.231 1.373 1.00 0.00 O ATOM 8 OD2 ASP A 1 -25.725 -0.670 -0.622 1.00 0.00 O ATOM 0 H1 ASP A 1 -26.765 -0.421 2.883 1.00 0.00 H new ATOM 0 H2 ASP A 1 -26.086 0.311 4.256 1.00 0.00 H new ATOM 0 H3 ASP A 1 -27.401 1.041 3.468 1.00 0.00 H new ATOM 0 HA ASP A 1 -24.607 0.847 2.668 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -26.899 1.556 0.801 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -25.193 1.534 0.403 1.00 0.00 H new ATOM 12 N ALA A 2 -24.987 3.510 2.032 1.00 0.00 N ATOM 13 CA ALA A 2 -24.984 4.949 2.227 1.00 0.00 C ATOM 14 C ALA A 2 -25.790 5.614 1.110 1.00 0.00 C ATOM 15 O ALA A 2 -26.866 5.139 0.749 1.00 0.00 O ATOM 16 CB ALA A 2 -23.541 5.454 2.284 1.00 0.00 C ATOM 0 H ALA A 2 -24.400 3.182 1.265 1.00 0.00 H new ATOM 0 HA ALA A 2 -25.458 5.208 3.174 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -23.539 6.534 2.430 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -23.020 4.975 3.113 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -23.034 5.214 1.349 1.00 0.00 H new ATOM 22 N GLU A 3 -25.241 6.703 0.595 1.00 0.00 N ATOM 23 CA GLU A 3 -25.894 7.439 -0.474 1.00 0.00 C ATOM 24 C GLU A 3 -24.872 7.872 -1.525 1.00 0.00 C ATOM 25 O GLU A 3 -25.181 8.674 -2.404 1.00 0.00 O ATOM 26 CB GLU A 3 -26.661 8.643 0.077 1.00 0.00 C ATOM 27 CG GLU A 3 -28.163 8.500 -0.173 1.00 0.00 C ATOM 28 CD GLU A 3 -28.718 7.256 0.525 1.00 0.00 C ATOM 29 OE1 GLU A 3 -28.206 6.945 1.622 1.00 0.00 O ATOM 30 OE2 GLU A 3 -29.640 6.645 -0.054 1.00 0.00 O ATOM 0 H GLU A 3 -24.349 7.095 0.899 1.00 0.00 H new ATOM 0 HA GLU A 3 -26.617 6.778 -0.953 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -26.475 8.738 1.147 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -26.296 9.556 -0.393 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -28.682 9.387 0.190 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -28.353 8.436 -1.244 1.00 0.00 H new ATOM 35 N PHE A 4 -23.672 7.323 -1.398 1.00 0.00 N ATOM 36 CA PHE A 4 -22.600 7.643 -2.326 1.00 0.00 C ATOM 37 C PHE A 4 -22.113 9.079 -2.125 1.00 0.00 C ATOM 38 O PHE A 4 -20.941 9.380 -2.355 1.00 0.00 O ATOM 39 CB PHE A 4 -23.175 7.505 -3.737 1.00 0.00 C ATOM 40 CG PHE A 4 -22.592 6.336 -4.534 1.00 0.00 C ATOM 41 CD1 PHE A 4 -22.432 5.122 -3.942 1.00 0.00 C ATOM 42 CD2 PHE A 4 -22.234 6.509 -5.835 1.00 0.00 C ATOM 43 CE1 PHE A 4 -21.893 4.036 -4.680 1.00 0.00 C ATOM 44 CE2 PHE A 4 -21.694 5.423 -6.573 1.00 0.00 C ATOM 45 CZ PHE A 4 -21.535 4.210 -5.980 1.00 0.00 C ATOM 0 H PHE A 4 -23.419 6.659 -0.667 1.00 0.00 H new ATOM 0 HA PHE A 4 -21.754 6.975 -2.164 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -24.256 7.381 -3.668 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -22.995 8.430 -4.284 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -22.715 4.984 -2.909 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -22.361 7.472 -6.306 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -21.767 3.072 -4.209 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -21.409 5.561 -7.606 1.00 0.00 H new ATOM 0 HZ PHE A 4 -21.124 3.384 -6.542 1.00 0.00 H new ATOM 54 N ARG A 5 -23.034 9.929 -1.698 1.00 0.00 N ATOM 55 CA ARG A 5 -22.712 11.327 -1.463 1.00 0.00 C ATOM 56 C ARG A 5 -21.386 11.447 -0.712 1.00 0.00 C ATOM 57 O ARG A 5 -20.572 12.318 -1.017 1.00 0.00 O ATOM 58 CB ARG A 5 -23.813 12.017 -0.655 1.00 0.00 C ATOM 59 CG ARG A 5 -23.529 11.927 0.846 1.00 0.00 C ATOM 60 CD ARG A 5 -24.680 12.524 1.658 1.00 0.00 C ATOM 61 NE ARG A 5 -24.283 13.841 2.206 1.00 0.00 N ATOM 62 CZ ARG A 5 -23.263 14.025 3.054 1.00 0.00 C ATOM 63 NH1 ARG A 5 -22.529 12.977 3.458 1.00 0.00 N ATOM 64 NH2 ARG A 5 -22.974 15.255 3.499 1.00 0.00 N ATOM 0 H ARG A 5 -24.004 9.677 -1.508 1.00 0.00 H new ATOM 0 HA ARG A 5 -22.629 11.816 -2.434 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -23.887 13.063 -0.953 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -24.775 11.554 -0.875 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -23.381 10.885 1.130 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -22.604 12.455 1.077 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -25.562 12.634 1.027 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -24.951 11.850 2.470 1.00 0.00 H new ATOM 0 HE ARG A 5 -24.820 14.659 1.920 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -22.748 12.040 3.119 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -21.752 13.117 4.104 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -23.531 16.052 3.192 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -22.197 15.394 4.145 1.00 0.00 H new ATOM 75 N HIS A 6 -21.207 10.560 0.256 1.00 0.00 N ATOM 76 CA HIS A 6 -19.993 10.555 1.054 1.00 0.00 C ATOM 77 C HIS A 6 -19.011 9.528 0.488 1.00 0.00 C ATOM 78 O HIS A 6 -17.868 9.860 0.178 1.00 0.00 O ATOM 79 CB HIS A 6 -20.313 10.319 2.531 1.00 0.00 C ATOM 80 CG HIS A 6 -19.492 11.158 3.479 1.00 0.00 C ATOM 81 ND1 HIS A 6 -19.558 11.018 4.855 1.00 0.00 N ATOM 82 CD2 HIS A 6 -18.581 12.146 3.237 1.00 0.00 C ATOM 83 CE1 HIS A 6 -18.724 11.887 5.406 1.00 0.00 C ATOM 84 NE2 HIS A 6 -18.121 12.587 4.400 1.00 0.00 N ATOM 0 H HIS A 6 -21.884 9.839 0.506 1.00 0.00 H new ATOM 0 HA HIS A 6 -19.514 11.533 0.999 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -21.370 10.526 2.701 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -20.153 9.266 2.763 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -18.285 12.507 2.263 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -18.551 12.019 6.464 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -17.430 13.327 4.523 1.00 0.00 H new ATOM 92 N ASP A 7 -19.492 8.299 0.370 1.00 0.00 N ATOM 93 CA ASP A 7 -18.672 7.219 -0.152 1.00 0.00 C ATOM 94 C ASP A 7 -17.841 7.741 -1.328 1.00 0.00 C ATOM 95 O ASP A 7 -16.618 7.833 -1.235 1.00 0.00 O ATOM 96 CB ASP A 7 -19.539 6.066 -0.660 1.00 0.00 C ATOM 97 CG ASP A 7 -20.761 5.746 0.202 1.00 0.00 C ATOM 98 OD1 ASP A 7 -21.450 6.714 0.590 1.00 0.00 O ATOM 99 OD2 ASP A 7 -20.978 4.541 0.455 1.00 0.00 O ATOM 0 H ASP A 7 -20.441 8.027 0.627 1.00 0.00 H new ATOM 0 HA ASP A 7 -18.032 6.860 0.654 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -19.877 6.303 -1.669 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -18.921 5.171 -0.733 1.00 0.00 H new ATOM 103 N SER A 8 -18.540 8.067 -2.405 1.00 0.00 N ATOM 104 CA SER A 8 -17.881 8.575 -3.598 1.00 0.00 C ATOM 105 C SER A 8 -16.528 9.185 -3.228 1.00 0.00 C ATOM 106 O SER A 8 -15.508 8.853 -3.830 1.00 0.00 O ATOM 107 CB SER A 8 -18.754 9.611 -4.309 1.00 0.00 C ATOM 108 OG SER A 8 -18.183 10.033 -5.544 1.00 0.00 O ATOM 0 H SER A 8 -19.554 7.990 -2.477 1.00 0.00 H new ATOM 0 HA SER A 8 -17.722 7.742 -4.283 1.00 0.00 H new ATOM 0 HB2 SER A 8 -19.742 9.188 -4.492 1.00 0.00 H new ATOM 0 HB3 SER A 8 -18.893 10.475 -3.660 1.00 0.00 H new ATOM 0 HG SER A 8 -18.771 10.693 -5.968 1.00 0.00 H new ATOM 113 N GLY A 9 -16.561 10.066 -2.239 1.00 0.00 N ATOM 114 CA GLY A 9 -15.351 10.727 -1.782 1.00 0.00 C ATOM 115 C GLY A 9 -14.179 9.744 -1.726 1.00 0.00 C ATOM 116 O GLY A 9 -13.022 10.148 -1.825 1.00 0.00 O ATOM 0 H GLY A 9 -17.409 10.338 -1.741 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -15.107 11.552 -2.452 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -15.518 11.157 -0.794 1.00 0.00 H new ATOM 120 N TYR A 10 -14.521 8.474 -1.568 1.00 0.00 N ATOM 121 CA TYR A 10 -13.511 7.430 -1.498 1.00 0.00 C ATOM 122 C TYR A 10 -13.411 6.676 -2.824 1.00 0.00 C ATOM 123 O TYR A 10 -13.473 7.280 -3.894 1.00 0.00 O ATOM 124 CB TYR A 10 -13.980 6.464 -0.408 1.00 0.00 C ATOM 125 CG TYR A 10 -15.109 5.530 -0.849 1.00 0.00 C ATOM 126 CD1 TYR A 10 -15.773 5.761 -2.035 1.00 0.00 C ATOM 127 CD2 TYR A 10 -15.462 4.455 -0.059 1.00 0.00 C ATOM 128 CE1 TYR A 10 -16.835 4.883 -2.450 1.00 0.00 C ATOM 129 CE2 TYR A 10 -16.525 3.575 -0.474 1.00 0.00 C ATOM 130 CZ TYR A 10 -17.159 3.833 -1.649 1.00 0.00 C ATOM 131 OH TYR A 10 -18.162 3.003 -2.040 1.00 0.00 O ATOM 0 H TYR A 10 -15.483 8.144 -1.486 1.00 0.00 H new ATOM 0 HA TYR A 10 -12.531 7.856 -1.285 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -13.132 5.863 -0.080 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -14.315 7.040 0.455 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -15.496 6.602 -2.653 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -14.942 4.273 0.870 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -17.363 5.054 -3.377 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -16.812 2.730 0.134 1.00 0.00 H new ATOM 0 HH TYR A 10 -18.282 2.297 -1.371 1.00 0.00 H new ATOM 140 N GLU A 11 -13.256 5.365 -2.713 1.00 0.00 N ATOM 141 CA GLU A 11 -13.145 4.521 -3.890 1.00 0.00 C ATOM 142 C GLU A 11 -12.483 5.290 -5.035 1.00 0.00 C ATOM 143 O GLU A 11 -11.267 5.238 -5.201 1.00 0.00 O ATOM 144 CB GLU A 11 -14.515 3.983 -4.309 1.00 0.00 C ATOM 145 CG GLU A 11 -14.497 3.512 -5.765 1.00 0.00 C ATOM 146 CD GLU A 11 -15.212 2.169 -5.916 1.00 0.00 C ATOM 147 OE1 GLU A 11 -14.843 1.241 -5.164 1.00 0.00 O ATOM 148 OE2 GLU A 11 -16.112 2.098 -6.780 1.00 0.00 O ATOM 0 H GLU A 11 -13.205 4.866 -1.825 1.00 0.00 H new ATOM 0 HA GLU A 11 -12.516 3.666 -3.643 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -14.799 3.156 -3.659 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -15.269 4.760 -4.184 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -14.979 4.257 -6.398 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -13.467 3.420 -6.108 1.00 0.00 H new ATOM 153 N VAL A 12 -13.316 5.986 -5.796 1.00 0.00 N ATOM 154 CA VAL A 12 -12.828 6.766 -6.920 1.00 0.00 C ATOM 155 C VAL A 12 -11.567 7.524 -6.500 1.00 0.00 C ATOM 156 O VAL A 12 -10.643 7.687 -7.296 1.00 0.00 O ATOM 157 CB VAL A 12 -13.934 7.686 -7.440 1.00 0.00 C ATOM 158 CG1 VAL A 12 -13.883 9.049 -6.746 1.00 0.00 C ATOM 159 CG2 VAL A 12 -13.851 7.841 -8.960 1.00 0.00 C ATOM 0 H VAL A 12 -14.326 6.026 -5.656 1.00 0.00 H new ATOM 0 HA VAL A 12 -12.554 6.112 -7.748 1.00 0.00 H new ATOM 0 HB VAL A 12 -14.893 7.224 -7.204 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -14.679 9.685 -7.133 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -14.015 8.916 -5.672 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -12.918 9.519 -6.937 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -14.649 8.500 -9.303 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -12.886 8.269 -9.230 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -13.959 6.864 -9.432 1.00 0.00 H new ATOM 169 N HIS A 13 -11.569 7.968 -5.252 1.00 0.00 N ATOM 170 CA HIS A 13 -10.438 8.704 -4.717 1.00 0.00 C ATOM 171 C HIS A 13 -9.232 7.772 -4.588 1.00 0.00 C ATOM 172 O HIS A 13 -8.249 7.920 -5.311 1.00 0.00 O ATOM 173 CB HIS A 13 -10.807 9.382 -3.397 1.00 0.00 C ATOM 174 CG HIS A 13 -11.026 10.871 -3.510 1.00 0.00 C ATOM 175 ND1 HIS A 13 -11.173 11.695 -2.406 1.00 0.00 N ATOM 176 CD2 HIS A 13 -11.118 11.678 -4.607 1.00 0.00 C ATOM 177 CE1 HIS A 13 -11.349 12.937 -2.832 1.00 0.00 C ATOM 178 NE2 HIS A 13 -11.314 12.925 -4.196 1.00 0.00 N ATOM 0 H HIS A 13 -12.338 7.832 -4.595 1.00 0.00 H new ATOM 0 HA HIS A 13 -10.162 9.503 -5.405 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -11.713 8.921 -3.005 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -10.015 9.196 -2.671 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -11.150 11.396 -1.431 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -11.044 11.356 -5.635 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -11.495 13.807 -2.209 1.00 0.00 H new ATOM 186 N HIS A 14 -9.348 6.831 -3.662 1.00 0.00 N ATOM 187 CA HIS A 14 -8.280 5.874 -3.428 1.00 0.00 C ATOM 188 C HIS A 14 -7.665 5.457 -4.767 1.00 0.00 C ATOM 189 O HIS A 14 -6.480 5.132 -4.834 1.00 0.00 O ATOM 190 CB HIS A 14 -8.786 4.683 -2.612 1.00 0.00 C ATOM 191 CG HIS A 14 -7.808 4.192 -1.572 1.00 0.00 C ATOM 192 ND1 HIS A 14 -8.172 3.342 -0.543 1.00 0.00 N ATOM 193 CD2 HIS A 14 -6.476 4.440 -1.414 1.00 0.00 C ATOM 194 CE1 HIS A 14 -7.100 3.096 0.196 1.00 0.00 C ATOM 195 NE2 HIS A 14 -6.050 3.778 -0.345 1.00 0.00 N ATOM 0 H HIS A 14 -10.166 6.711 -3.065 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.493 6.339 -2.833 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.716 4.963 -2.118 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.020 3.863 -3.291 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -5.871 5.068 -2.051 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -7.064 2.466 1.073 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -5.095 3.779 0.013 1.00 0.00 H new ATOM 203 N GLN A 15 -8.496 5.481 -5.798 1.00 0.00 N ATOM 204 CA GLN A 15 -8.048 5.109 -7.128 1.00 0.00 C ATOM 205 C GLN A 15 -7.472 6.327 -7.854 1.00 0.00 C ATOM 206 O GLN A 15 -6.933 6.202 -8.952 1.00 0.00 O ATOM 207 CB GLN A 15 -9.186 4.479 -7.934 1.00 0.00 C ATOM 208 CG GLN A 15 -9.164 4.963 -9.385 1.00 0.00 C ATOM 209 CD GLN A 15 -8.214 4.114 -10.233 1.00 0.00 C ATOM 210 OE1 GLN A 15 -8.033 2.929 -10.009 1.00 0.00 O ATOM 211 NE2 GLN A 15 -7.618 4.784 -11.215 1.00 0.00 N ATOM 0 H GLN A 15 -9.477 5.752 -5.739 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.260 4.362 -7.029 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -9.097 3.393 -7.908 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -10.143 4.731 -7.477 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -10.170 4.917 -9.803 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -8.853 6.007 -9.419 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.814 5.776 -11.348 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -6.965 4.306 -11.835 1.00 0.00 H new ATOM 218 N LYS A 16 -7.606 7.478 -7.210 1.00 0.00 N ATOM 219 CA LYS A 16 -7.106 8.716 -7.781 1.00 0.00 C ATOM 220 C LYS A 16 -5.740 9.037 -7.171 1.00 0.00 C ATOM 221 O LYS A 16 -4.881 9.618 -7.835 1.00 0.00 O ATOM 222 CB LYS A 16 -8.134 9.838 -7.610 1.00 0.00 C ATOM 223 CG LYS A 16 -7.478 11.101 -7.047 1.00 0.00 C ATOM 224 CD LYS A 16 -7.990 11.400 -5.636 1.00 0.00 C ATOM 225 CE LYS A 16 -7.249 10.561 -4.594 1.00 0.00 C ATOM 226 NZ LYS A 16 -7.790 10.818 -3.240 1.00 0.00 N ATOM 0 H LYS A 16 -8.053 7.578 -6.299 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.960 8.609 -8.856 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.597 10.062 -8.571 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.930 9.508 -6.942 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.396 10.975 -7.026 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.688 11.947 -7.701 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.859 12.459 -5.415 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.059 11.193 -5.582 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.346 9.502 -4.836 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.185 10.798 -4.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.058 11.265 -2.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.613 11.451 -3.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.080 9.919 -2.806 1.00 0.00 H new ATOM 236 N LEU A 17 -5.580 8.646 -5.916 1.00 0.00 N ATOM 237 CA LEU A 17 -4.331 8.885 -5.211 1.00 0.00 C ATOM 238 C LEU A 17 -3.372 7.723 -5.474 1.00 0.00 C ATOM 239 O LEU A 17 -2.185 7.809 -5.161 1.00 0.00 O ATOM 240 CB LEU A 17 -4.596 9.139 -3.726 1.00 0.00 C ATOM 241 CG LEU A 17 -4.197 10.520 -3.201 1.00 0.00 C ATOM 242 CD1 LEU A 17 -5.095 10.945 -2.038 1.00 0.00 C ATOM 243 CD2 LEU A 17 -2.715 10.557 -2.824 1.00 0.00 C ATOM 0 H LEU A 17 -6.294 8.165 -5.368 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.848 9.788 -5.585 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.660 8.993 -3.537 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.063 8.384 -3.148 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.343 11.245 -4.002 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -4.790 11.930 -1.684 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.131 10.985 -2.374 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.005 10.223 -1.226 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.458 11.550 -2.454 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.519 9.818 -2.047 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.110 10.329 -3.702 1.00 0.00 H new ATOM 254 N VAL A 18 -3.920 6.662 -6.046 1.00 0.00 N ATOM 255 CA VAL A 18 -3.128 5.484 -6.354 1.00 0.00 C ATOM 256 C VAL A 18 -1.831 5.913 -7.044 1.00 0.00 C ATOM 257 O VAL A 18 -0.741 5.683 -6.521 1.00 0.00 O ATOM 258 CB VAL A 18 -3.952 4.502 -7.192 1.00 0.00 C ATOM 259 CG1 VAL A 18 -4.167 3.187 -6.440 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.289 5.122 -7.606 1.00 0.00 C ATOM 0 H VAL A 18 -4.904 6.593 -6.305 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.853 4.960 -5.439 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.390 4.281 -8.099 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.755 2.507 -7.057 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.201 2.733 -6.218 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.698 3.383 -5.509 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.855 4.404 -8.200 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.859 5.385 -6.715 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.106 6.019 -8.198 1.00 0.00 H new ATOM 270 N PHE A 19 -1.990 6.529 -8.205 1.00 0.00 N ATOM 271 CA PHE A 19 -0.847 6.993 -8.970 1.00 0.00 C ATOM 272 C PHE A 19 -0.096 8.095 -8.221 1.00 0.00 C ATOM 273 O PHE A 19 0.876 8.648 -8.734 1.00 0.00 O ATOM 274 CB PHE A 19 -1.387 7.560 -10.285 1.00 0.00 C ATOM 275 CG PHE A 19 -2.913 7.599 -10.365 1.00 0.00 C ATOM 276 CD1 PHE A 19 -3.616 6.444 -10.508 1.00 0.00 C ATOM 277 CD2 PHE A 19 -3.568 8.789 -10.293 1.00 0.00 C ATOM 278 CE1 PHE A 19 -5.034 6.479 -10.581 1.00 0.00 C ATOM 279 CE2 PHE A 19 -4.986 8.825 -10.365 1.00 0.00 C ATOM 280 CZ PHE A 19 -5.689 7.670 -10.509 1.00 0.00 C ATOM 0 H PHE A 19 -2.895 6.718 -8.635 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.153 6.169 -9.138 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.000 8.570 -10.419 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.005 6.960 -11.111 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.096 5.499 -10.566 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.010 9.707 -10.181 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -5.592 5.561 -10.694 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -5.506 9.770 -10.305 1.00 0.00 H new ATOM 0 HZ PHE A 19 -6.767 7.698 -10.566 1.00 0.00 H new ATOM 289 N PHE A 20 -0.578 8.383 -7.020 1.00 0.00 N ATOM 290 CA PHE A 20 0.035 9.412 -6.196 1.00 0.00 C ATOM 291 C PHE A 20 0.797 8.791 -5.023 1.00 0.00 C ATOM 292 O PHE A 20 1.907 9.214 -4.706 1.00 0.00 O ATOM 293 CB PHE A 20 -1.098 10.281 -5.651 1.00 0.00 C ATOM 294 CG PHE A 20 -0.718 11.750 -5.456 1.00 0.00 C ATOM 295 CD1 PHE A 20 0.555 12.083 -5.112 1.00 0.00 C ATOM 296 CD2 PHE A 20 -1.652 12.724 -5.629 1.00 0.00 C ATOM 297 CE1 PHE A 20 0.909 13.445 -4.931 1.00 0.00 C ATOM 298 CE2 PHE A 20 -1.297 14.086 -5.449 1.00 0.00 C ATOM 299 CZ PHE A 20 -0.025 14.419 -5.103 1.00 0.00 C ATOM 0 H PHE A 20 -1.385 7.923 -6.598 1.00 0.00 H new ATOM 0 HA PHE A 20 0.743 9.992 -6.788 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -1.946 10.223 -6.333 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -1.428 9.872 -4.696 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.297 11.310 -4.976 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.663 12.461 -5.903 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.920 13.708 -4.657 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.038 14.859 -5.587 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.244 15.456 -4.965 1.00 0.00 H new ATOM 308 N ALA A 21 0.170 7.799 -4.410 1.00 0.00 N ATOM 309 CA ALA A 21 0.773 7.116 -3.278 1.00 0.00 C ATOM 310 C ALA A 21 1.489 5.856 -3.771 1.00 0.00 C ATOM 311 O ALA A 21 2.557 5.510 -3.271 1.00 0.00 O ATOM 312 CB ALA A 21 -0.302 6.805 -2.236 1.00 0.00 C ATOM 0 H ALA A 21 -0.751 7.451 -4.676 1.00 0.00 H new ATOM 0 HA ALA A 21 1.517 7.752 -2.798 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.151 6.293 -1.387 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.760 7.734 -1.897 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.065 6.166 -2.680 1.00 0.00 H new ATOM 318 N GLU A 22 0.871 5.207 -4.747 1.00 0.00 N ATOM 319 CA GLU A 22 1.436 3.993 -5.312 1.00 0.00 C ATOM 320 C GLU A 22 2.618 4.332 -6.222 1.00 0.00 C ATOM 321 O GLU A 22 3.262 3.437 -6.768 1.00 0.00 O ATOM 322 CB GLU A 22 0.372 3.195 -6.069 1.00 0.00 C ATOM 323 CG GLU A 22 0.241 1.781 -5.499 1.00 0.00 C ATOM 324 CD GLU A 22 0.086 1.814 -3.978 1.00 0.00 C ATOM 325 OE1 GLU A 22 -1.066 2.006 -3.529 1.00 0.00 O ATOM 326 OE2 GLU A 22 1.120 1.648 -3.298 1.00 0.00 O ATOM 0 H GLU A 22 -0.015 5.499 -5.161 1.00 0.00 H new ATOM 0 HA GLU A 22 1.799 3.369 -4.495 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.588 3.708 -6.004 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.634 3.143 -7.126 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.620 1.284 -5.945 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.120 1.195 -5.766 1.00 0.00 H new ATOM 331 N ASP A 23 2.865 5.627 -6.360 1.00 0.00 N ATOM 332 CA ASP A 23 3.959 6.095 -7.196 1.00 0.00 C ATOM 333 C ASP A 23 5.077 6.640 -6.307 1.00 0.00 C ATOM 334 O ASP A 23 6.238 6.272 -6.467 1.00 0.00 O ATOM 335 CB ASP A 23 3.500 7.222 -8.123 1.00 0.00 C ATOM 336 CG ASP A 23 3.752 6.977 -9.612 1.00 0.00 C ATOM 337 OD1 ASP A 23 4.934 6.768 -9.959 1.00 0.00 O ATOM 338 OD2 ASP A 23 2.758 7.006 -10.369 1.00 0.00 O ATOM 0 H ASP A 23 2.327 6.366 -5.908 1.00 0.00 H new ATOM 0 HA ASP A 23 4.309 5.255 -7.796 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.433 7.384 -7.972 1.00 0.00 H new ATOM 0 HB3 ASP A 23 4.007 8.142 -7.831 1.00 0.00 H new ATOM 342 N VAL A 24 4.686 7.511 -5.385 1.00 0.00 N ATOM 343 CA VAL A 24 5.642 8.111 -4.470 1.00 0.00 C ATOM 344 C VAL A 24 6.436 7.005 -3.771 1.00 0.00 C ATOM 345 O VAL A 24 7.648 6.901 -3.947 1.00 0.00 O ATOM 346 CB VAL A 24 4.918 9.038 -3.492 1.00 0.00 C ATOM 347 CG1 VAL A 24 3.764 8.310 -2.799 1.00 0.00 C ATOM 348 CG2 VAL A 24 5.893 9.622 -2.467 1.00 0.00 C ATOM 0 H VAL A 24 3.721 7.814 -5.253 1.00 0.00 H new ATOM 0 HA VAL A 24 6.356 8.729 -5.014 1.00 0.00 H new ATOM 0 HB VAL A 24 4.497 9.865 -4.063 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.266 8.991 -2.109 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.050 7.965 -3.547 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.153 7.455 -2.247 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.353 10.277 -1.784 1.00 0.00 H new ATOM 0 HG22 VAL A 24 6.356 8.812 -1.903 1.00 0.00 H new ATOM 0 HG23 VAL A 24 6.665 10.193 -2.983 1.00 0.00 H new ATOM 358 N GLY A 25 5.718 6.209 -2.992 1.00 0.00 N ATOM 359 CA GLY A 25 6.341 5.115 -2.264 1.00 0.00 C ATOM 360 C GLY A 25 6.943 4.090 -3.228 1.00 0.00 C ATOM 361 O GLY A 25 7.805 3.302 -2.840 1.00 0.00 O ATOM 0 H GLY A 25 4.712 6.299 -2.849 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.120 5.506 -1.609 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.602 4.630 -1.626 1.00 0.00 H new ATOM 365 N SER A 26 6.464 4.133 -4.461 1.00 0.00 N ATOM 366 CA SER A 26 6.945 3.217 -5.483 1.00 0.00 C ATOM 367 C SER A 26 8.356 3.614 -5.920 1.00 0.00 C ATOM 368 O SER A 26 8.976 2.926 -6.729 1.00 0.00 O ATOM 369 CB SER A 26 6.003 3.193 -6.687 1.00 0.00 C ATOM 370 OG SER A 26 5.211 2.009 -6.723 1.00 0.00 O ATOM 0 H SER A 26 5.748 4.787 -4.777 1.00 0.00 H new ATOM 0 HA SER A 26 6.973 2.214 -5.058 1.00 0.00 H new ATOM 0 HB2 SER A 26 5.350 4.065 -6.653 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.586 3.267 -7.605 1.00 0.00 H new ATOM 0 HG SER A 26 4.261 2.250 -6.715 1.00 0.00 H new ATOM 375 N ASN A 27 8.823 4.722 -5.364 1.00 0.00 N ATOM 376 CA ASN A 27 10.150 5.220 -5.687 1.00 0.00 C ATOM 377 C ASN A 27 10.702 6.000 -4.492 1.00 0.00 C ATOM 378 O ASN A 27 11.626 5.543 -3.820 1.00 0.00 O ATOM 379 CB ASN A 27 10.108 6.164 -6.890 1.00 0.00 C ATOM 380 CG ASN A 27 11.190 5.804 -7.909 1.00 0.00 C ATOM 381 OD1 ASN A 27 10.943 5.161 -8.915 1.00 0.00 O ATOM 382 ND2 ASN A 27 12.402 6.251 -7.592 1.00 0.00 N ATOM 0 H ASN A 27 8.306 5.289 -4.692 1.00 0.00 H new ATOM 0 HA ASN A 27 10.782 4.364 -5.924 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.127 6.113 -7.363 1.00 0.00 H new ATOM 0 HB3 ASN A 27 10.247 7.192 -6.555 1.00 0.00 H new ATOM 0 HD21 ASN A 27 13.193 6.061 -8.207 1.00 0.00 H new ATOM 0 HD22 ASN A 27 12.541 6.784 -6.734 1.00 0.00 H new ATOM 388 N LYS A 28 10.113 7.164 -4.264 1.00 0.00 N ATOM 389 CA LYS A 28 10.535 8.013 -3.161 1.00 0.00 C ATOM 390 C LYS A 28 10.667 7.165 -1.894 1.00 0.00 C ATOM 391 O LYS A 28 11.692 7.211 -1.217 1.00 0.00 O ATOM 392 CB LYS A 28 9.587 9.204 -3.010 1.00 0.00 C ATOM 393 CG LYS A 28 10.133 10.435 -3.736 1.00 0.00 C ATOM 394 CD LYS A 28 10.564 11.513 -2.738 1.00 0.00 C ATOM 395 CE LYS A 28 12.037 11.349 -2.356 1.00 0.00 C ATOM 396 NZ LYS A 28 12.893 12.198 -3.216 1.00 0.00 N ATOM 0 H LYS A 28 9.347 7.540 -4.823 1.00 0.00 H new ATOM 0 HA LYS A 28 11.517 8.441 -3.362 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.607 8.946 -3.411 1.00 0.00 H new ATOM 0 HB3 LYS A 28 9.449 9.432 -1.953 1.00 0.00 H new ATOM 0 HG2 LYS A 28 10.982 10.149 -4.357 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.370 10.836 -4.404 1.00 0.00 H new ATOM 0 HD2 LYS A 28 10.405 12.500 -3.172 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.944 11.454 -1.844 1.00 0.00 H new ATOM 0 HE2 LYS A 28 12.180 11.620 -1.310 1.00 0.00 H new ATOM 0 HE3 LYS A 28 12.331 10.304 -2.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 13.889 12.075 -2.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 12.769 11.921 -4.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 12.623 13.195 -3.098 1.00 0.00 H new ATOM 406 N GLY A 29 9.613 6.415 -1.611 1.00 0.00 N ATOM 407 CA GLY A 29 9.597 5.559 -0.436 1.00 0.00 C ATOM 408 C GLY A 29 10.627 4.435 -0.563 1.00 0.00 C ATOM 409 O GLY A 29 11.206 4.003 0.433 1.00 0.00 O ATOM 0 H GLY A 29 8.764 6.382 -2.175 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.809 6.152 0.454 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.602 5.133 -0.306 1.00 0.00 H new ATOM 413 N ALA A 30 10.825 3.993 -1.796 1.00 0.00 N ATOM 414 CA ALA A 30 11.773 2.926 -2.066 1.00 0.00 C ATOM 415 C ALA A 30 13.181 3.397 -1.695 1.00 0.00 C ATOM 416 O ALA A 30 14.138 2.627 -1.769 1.00 0.00 O ATOM 417 CB ALA A 30 11.667 2.508 -3.534 1.00 0.00 C ATOM 0 H ALA A 30 10.345 4.355 -2.620 1.00 0.00 H new ATOM 0 HA ALA A 30 11.547 2.049 -1.460 1.00 0.00 H new ATOM 0 HB1 ALA A 30 12.378 1.707 -3.737 1.00 0.00 H new ATOM 0 HB2 ALA A 30 10.656 2.156 -3.740 1.00 0.00 H new ATOM 0 HB3 ALA A 30 11.891 3.362 -4.173 1.00 0.00 H new ATOM 423 N ILE A 31 13.264 4.660 -1.303 1.00 0.00 N ATOM 424 CA ILE A 31 14.539 5.243 -0.920 1.00 0.00 C ATOM 425 C ILE A 31 14.873 4.829 0.514 1.00 0.00 C ATOM 426 O ILE A 31 16.038 4.832 0.909 1.00 0.00 O ATOM 427 CB ILE A 31 14.522 6.758 -1.135 1.00 0.00 C ATOM 428 CG1 ILE A 31 14.154 7.103 -2.580 1.00 0.00 C ATOM 429 CG2 ILE A 31 15.854 7.386 -0.717 1.00 0.00 C ATOM 430 CD1 ILE A 31 15.147 6.479 -3.561 1.00 0.00 C ATOM 0 H ILE A 31 12.469 5.296 -1.242 1.00 0.00 H new ATOM 0 HA ILE A 31 15.338 4.863 -1.556 1.00 0.00 H new ATOM 0 HB ILE A 31 13.750 7.185 -0.495 1.00 0.00 H new ATOM 0 HG12 ILE A 31 13.148 6.745 -2.798 1.00 0.00 H new ATOM 0 HG13 ILE A 31 14.142 8.185 -2.708 1.00 0.00 H new ATOM 0 HG21 ILE A 31 15.815 8.463 -0.880 1.00 0.00 H new ATOM 0 HG22 ILE A 31 16.036 7.185 0.339 1.00 0.00 H new ATOM 0 HG23 ILE A 31 16.661 6.958 -1.312 1.00 0.00 H new ATOM 0 HD11 ILE A 31 14.863 6.739 -4.581 1.00 0.00 H new ATOM 0 HD12 ILE A 31 16.148 6.857 -3.355 1.00 0.00 H new ATOM 0 HD13 ILE A 31 15.138 5.395 -3.447 1.00 0.00 H new ATOM 441 N ILE A 32 13.831 4.480 1.255 1.00 0.00 N ATOM 442 CA ILE A 32 13.999 4.065 2.636 1.00 0.00 C ATOM 443 C ILE A 32 13.691 2.570 2.756 1.00 0.00 C ATOM 444 O ILE A 32 14.603 1.751 2.845 1.00 0.00 O ATOM 445 CB ILE A 32 13.159 4.941 3.567 1.00 0.00 C ATOM 446 CG1 ILE A 32 12.760 6.247 2.875 1.00 0.00 C ATOM 447 CG2 ILE A 32 13.886 5.193 4.889 1.00 0.00 C ATOM 448 CD1 ILE A 32 13.980 7.140 2.641 1.00 0.00 C ATOM 0 H ILE A 32 12.866 4.476 0.924 1.00 0.00 H new ATOM 0 HA ILE A 32 15.033 4.206 2.951 1.00 0.00 H new ATOM 0 HB ILE A 32 12.240 4.405 3.803 1.00 0.00 H new ATOM 0 HG12 ILE A 32 12.279 6.025 1.922 1.00 0.00 H new ATOM 0 HG13 ILE A 32 12.029 6.777 3.485 1.00 0.00 H new ATOM 0 HG21 ILE A 32 13.266 5.818 5.532 1.00 0.00 H new ATOM 0 HG22 ILE A 32 14.079 4.242 5.385 1.00 0.00 H new ATOM 0 HG23 ILE A 32 14.832 5.699 4.694 1.00 0.00 H new ATOM 0 HD11 ILE A 32 13.668 8.061 2.148 1.00 0.00 H new ATOM 0 HD12 ILE A 32 14.444 7.380 3.598 1.00 0.00 H new ATOM 0 HD13 ILE A 32 14.698 6.617 2.010 1.00 0.00 H new ATOM 459 N GLY A 33 12.403 2.262 2.752 1.00 0.00 N ATOM 460 CA GLY A 33 11.962 0.882 2.859 1.00 0.00 C ATOM 461 C GLY A 33 12.894 0.078 3.768 1.00 0.00 C ATOM 462 O GLY A 33 12.845 0.215 4.989 1.00 0.00 O ATOM 0 H GLY A 33 11.650 2.945 2.676 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.947 0.850 3.254 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.933 0.428 1.869 1.00 0.00 H new ATOM 466 N LEU A 34 13.722 -0.742 3.138 1.00 0.00 N ATOM 467 CA LEU A 34 14.664 -1.567 3.873 1.00 0.00 C ATOM 468 C LEU A 34 15.200 -0.777 5.070 1.00 0.00 C ATOM 469 O LEU A 34 15.499 -1.352 6.116 1.00 0.00 O ATOM 470 CB LEU A 34 15.758 -2.094 2.944 1.00 0.00 C ATOM 471 CG LEU A 34 15.750 -3.603 2.687 1.00 0.00 C ATOM 472 CD1 LEU A 34 16.191 -4.373 3.932 1.00 0.00 C ATOM 473 CD2 LEU A 34 14.383 -4.065 2.177 1.00 0.00 C ATOM 0 H LEU A 34 13.760 -0.852 2.125 1.00 0.00 H new ATOM 0 HA LEU A 34 14.166 -2.451 4.270 1.00 0.00 H new ATOM 0 HB2 LEU A 34 15.671 -1.582 1.986 1.00 0.00 H new ATOM 0 HB3 LEU A 34 16.726 -1.822 3.364 1.00 0.00 H new ATOM 0 HG LEU A 34 16.475 -3.821 1.903 1.00 0.00 H new ATOM 0 HD11 LEU A 34 16.176 -5.443 3.722 1.00 0.00 H new ATOM 0 HD12 LEU A 34 17.201 -4.071 4.208 1.00 0.00 H new ATOM 0 HD13 LEU A 34 15.510 -4.155 4.755 1.00 0.00 H new ATOM 0 HD21 LEU A 34 14.404 -5.141 2.002 1.00 0.00 H new ATOM 0 HD22 LEU A 34 13.620 -3.833 2.920 1.00 0.00 H new ATOM 0 HD23 LEU A 34 14.150 -3.551 1.245 1.00 0.00 H new ATOM 484 N MET A 35 15.310 0.529 4.873 1.00 0.00 N ATOM 485 CA MET A 35 15.807 1.404 5.923 1.00 0.00 C ATOM 486 C MET A 35 14.678 1.824 6.866 1.00 0.00 C ATOM 487 O MET A 35 14.802 1.701 8.083 1.00 0.00 O ATOM 488 CB MET A 35 16.437 2.647 5.294 1.00 0.00 C ATOM 489 CG MET A 35 17.933 2.721 5.606 1.00 0.00 C ATOM 490 SD MET A 35 18.661 4.125 4.777 1.00 0.00 S ATOM 491 CE MET A 35 18.403 5.384 6.015 1.00 0.00 C ATOM 0 H MET A 35 15.064 1.002 4.004 1.00 0.00 H new ATOM 0 HA MET A 35 16.554 0.860 6.501 1.00 0.00 H new ATOM 0 HB2 MET A 35 16.288 2.628 4.214 1.00 0.00 H new ATOM 0 HB3 MET A 35 15.939 3.541 5.669 1.00 0.00 H new ATOM 0 HG2 MET A 35 18.085 2.805 6.682 1.00 0.00 H new ATOM 0 HG3 MET A 35 18.426 1.803 5.285 1.00 0.00 H new ATOM 0 HE1 MET A 35 18.802 6.333 5.657 1.00 0.00 H new ATOM 0 HE2 MET A 35 17.336 5.489 6.210 1.00 0.00 H new ATOM 0 HE3 MET A 35 18.913 5.100 6.935 1.00 0.00 H new ATOM 499 N VAL A 36 13.601 2.313 6.268 1.00 0.00 N ATOM 500 CA VAL A 36 12.451 2.753 7.040 1.00 0.00 C ATOM 501 C VAL A 36 12.847 3.959 7.893 1.00 0.00 C ATOM 502 O VAL A 36 11.985 4.673 8.403 1.00 0.00 O ATOM 503 CB VAL A 36 11.900 1.590 7.867 1.00 0.00 C ATOM 504 CG1 VAL A 36 11.347 2.083 9.206 1.00 0.00 C ATOM 505 CG2 VAL A 36 10.835 0.818 7.085 1.00 0.00 C ATOM 0 H VAL A 36 13.501 2.414 5.258 1.00 0.00 H new ATOM 0 HA VAL A 36 11.646 3.073 6.378 1.00 0.00 H new ATOM 0 HB VAL A 36 12.724 0.907 8.076 1.00 0.00 H new ATOM 0 HG11 VAL A 36 10.962 1.236 9.774 1.00 0.00 H new ATOM 0 HG12 VAL A 36 12.142 2.568 9.772 1.00 0.00 H new ATOM 0 HG13 VAL A 36 10.542 2.796 9.027 1.00 0.00 H new ATOM 0 HG21 VAL A 36 10.460 -0.003 7.695 1.00 0.00 H new ATOM 0 HG22 VAL A 36 10.013 1.487 6.832 1.00 0.00 H new ATOM 0 HG23 VAL A 36 11.273 0.419 6.170 1.00 0.00 H new ATOM 515 N GLY A 37 14.152 4.150 8.024 1.00 0.00 N ATOM 516 CA GLY A 37 14.672 5.257 8.806 1.00 0.00 C ATOM 517 C GLY A 37 16.141 5.030 9.172 1.00 0.00 C ATOM 518 O GLY A 37 16.975 5.912 8.981 1.00 0.00 O ATOM 0 H GLY A 37 14.865 3.555 7.601 1.00 0.00 H new ATOM 0 HA2 GLY A 37 14.574 6.184 8.241 1.00 0.00 H new ATOM 0 HA3 GLY A 37 14.081 5.374 9.715 1.00 0.00 H new ATOM 522 N GLY A 38 16.411 3.840 9.689 1.00 0.00 N ATOM 523 CA GLY A 38 17.764 3.484 10.081 1.00 0.00 C ATOM 524 C GLY A 38 18.025 1.994 9.861 1.00 0.00 C ATOM 525 O GLY A 38 19.040 1.464 10.310 1.00 0.00 O ATOM 0 H GLY A 38 15.716 3.110 9.845 1.00 0.00 H new ATOM 0 HA2 GLY A 38 18.479 4.071 9.505 1.00 0.00 H new ATOM 0 HA3 GLY A 38 17.919 3.733 11.131 1.00 0.00 H new ATOM 529 N VAL A 39 17.091 1.358 9.168 1.00 0.00 N ATOM 530 CA VAL A 39 17.208 -0.061 8.881 1.00 0.00 C ATOM 531 C VAL A 39 16.813 -0.863 10.125 1.00 0.00 C ATOM 532 O VAL A 39 16.369 -2.004 10.016 1.00 0.00 O ATOM 533 CB VAL A 39 18.619 -0.382 8.387 1.00 0.00 C ATOM 534 CG1 VAL A 39 19.257 -1.488 9.229 1.00 0.00 C ATOM 535 CG2 VAL A 39 18.610 -0.757 6.904 1.00 0.00 C ATOM 0 H VAL A 39 16.250 1.800 8.797 1.00 0.00 H new ATOM 0 HA VAL A 39 16.526 -0.345 8.080 1.00 0.00 H new ATOM 0 HB VAL A 39 19.225 0.517 8.501 1.00 0.00 H new ATOM 0 HG11 VAL A 39 20.260 -1.697 8.856 1.00 0.00 H new ATOM 0 HG12 VAL A 39 19.316 -1.166 10.269 1.00 0.00 H new ATOM 0 HG13 VAL A 39 18.650 -2.391 9.163 1.00 0.00 H new ATOM 0 HG21 VAL A 39 19.626 -0.980 6.579 1.00 0.00 H new ATOM 0 HG22 VAL A 39 17.980 -1.634 6.754 1.00 0.00 H new ATOM 0 HG23 VAL A 39 18.217 0.076 6.321 1.00 0.00 H new ATOM 545 N VAL A 40 16.991 -0.232 11.276 1.00 0.00 N ATOM 546 CA VAL A 40 16.660 -0.872 12.538 1.00 0.00 C ATOM 547 C VAL A 40 15.462 -1.801 12.334 1.00 0.00 C ATOM 548 O VAL A 40 14.410 -1.371 11.864 1.00 0.00 O ATOM 549 CB VAL A 40 16.417 0.189 13.614 1.00 0.00 C ATOM 550 CG1 VAL A 40 14.943 0.595 13.662 1.00 0.00 C ATOM 551 CG2 VAL A 40 16.896 -0.300 14.982 1.00 0.00 C ATOM 0 H VAL A 40 17.360 0.715 11.361 1.00 0.00 H new ATOM 0 HA VAL A 40 17.492 -1.485 12.886 1.00 0.00 H new ATOM 0 HB VAL A 40 16.998 1.073 13.351 1.00 0.00 H new ATOM 0 HG11 VAL A 40 14.798 1.350 14.435 1.00 0.00 H new ATOM 0 HG12 VAL A 40 14.646 1.004 12.696 1.00 0.00 H new ATOM 0 HG13 VAL A 40 14.332 -0.279 13.889 1.00 0.00 H new ATOM 0 HG21 VAL A 40 16.712 0.472 15.729 1.00 0.00 H new ATOM 0 HG22 VAL A 40 16.354 -1.206 15.255 1.00 0.00 H new ATOM 0 HG23 VAL A 40 17.964 -0.515 14.938 1.00 0.00 H new ATOM 561 N ILE A 41 15.662 -3.059 12.699 1.00 0.00 N ATOM 562 CA ILE A 41 14.610 -4.053 12.562 1.00 0.00 C ATOM 563 C ILE A 41 13.342 -3.546 13.252 1.00 0.00 C ATOM 564 O ILE A 41 13.385 -2.569 13.997 1.00 0.00 O ATOM 565 CB ILE A 41 15.088 -5.413 13.076 1.00 0.00 C ATOM 566 CG1 ILE A 41 16.384 -5.837 12.381 1.00 0.00 C ATOM 567 CG2 ILE A 41 13.990 -6.469 12.935 1.00 0.00 C ATOM 568 CD1 ILE A 41 16.263 -5.694 10.862 1.00 0.00 C ATOM 0 H ILE A 41 16.536 -3.413 13.089 1.00 0.00 H new ATOM 0 HA ILE A 41 14.363 -4.204 11.511 1.00 0.00 H new ATOM 0 HB ILE A 41 15.309 -5.318 14.139 1.00 0.00 H new ATOM 0 HG12 ILE A 41 17.211 -5.227 12.743 1.00 0.00 H new ATOM 0 HG13 ILE A 41 16.616 -6.871 12.635 1.00 0.00 H new ATOM 0 HG21 ILE A 41 14.356 -7.426 13.307 1.00 0.00 H new ATOM 0 HG22 ILE A 41 13.117 -6.165 13.512 1.00 0.00 H new ATOM 0 HG23 ILE A 41 13.715 -6.570 11.885 1.00 0.00 H new ATOM 0 HD11 ILE A 41 17.197 -6.002 10.392 1.00 0.00 H new ATOM 0 HD12 ILE A 41 15.450 -6.324 10.501 1.00 0.00 H new ATOM 0 HD13 ILE A 41 16.055 -4.654 10.610 1.00 0.00 H new ATOM 579 N ALA A 42 12.244 -4.235 12.979 1.00 0.00 N ATOM 580 CA ALA A 42 10.965 -3.866 13.563 1.00 0.00 C ATOM 581 C ALA A 42 10.610 -2.438 13.146 1.00 0.00 C ATOM 582 O ALA A 42 9.975 -1.705 13.903 1.00 0.00 O ATOM 583 CB ALA A 42 11.033 -4.030 15.084 1.00 0.00 C ATOM 0 H ALA A 42 12.213 -5.046 12.362 1.00 0.00 H new ATOM 0 HA ALA A 42 10.174 -4.521 13.198 1.00 0.00 H new ATOM 0 HB1 ALA A 42 10.074 -3.754 15.523 1.00 0.00 H new ATOM 0 HB2 ALA A 42 11.258 -5.068 15.328 1.00 0.00 H new ATOM 0 HB3 ALA A 42 11.815 -3.385 15.485 1.00 0.00 H new TER 589 ALA A 42