USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 292 hydrogens (9 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 NoAdj-H: A 35 SME H2 : A 35 SME N : A 34 LEU C :(H bumps) USER MOD NoAdj-H: A 35 SME H : A 35 SME N : A 34 LEU C :(H bumps) USER MOD Set 1.1: A 1 ASP N :NH3+ -175:sc= 1.29 (180deg=1.21) USER MOD Set 1.2: A 8 SER OG : rot -120:sc= 0.695 USER MOD Single : A 6 HIS : no HD1:sc= -1.61 K(o=-1.6,f=-2.7) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.0203 X(o=-0.02,f=0) USER MOD Single : A 14 HIS : no HD1:sc= -3.93 X(o=-3.9,f=-3.6!) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ -162:sc=-0.00486 (180deg=-0.193) USER MOD Single : A 26 SER OG : rot -37:sc= 0.308 USER MOD Single : A 27 ASN : amide:sc= -1.6 K(o=-1.6,f=-4.5!) USER MOD Single : A 28 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0388) USER MOD Single : A 35 SME CE :methyl -157:sc= -0.0448 (180deg=-0.751) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -7.082 10.633 -5.542 1.00 0.00 N ATOM 2 CA ASP A 1 -7.283 10.874 -7.002 1.00 0.00 C ATOM 3 C ASP A 1 -6.726 12.248 -7.418 1.00 0.00 C ATOM 4 O ASP A 1 -6.397 13.068 -6.584 1.00 0.00 O ATOM 5 CB ASP A 1 -8.787 10.812 -7.330 1.00 0.00 C ATOM 6 CG ASP A 1 -9.508 11.995 -6.653 1.00 0.00 C ATOM 7 OD1 ASP A 1 -9.794 11.857 -5.474 1.00 0.00 O ATOM 8 OD2 ASP A 1 -9.728 12.969 -7.355 1.00 0.00 O ATOM 0 H1 ASP A 1 -7.388 9.668 -5.304 1.00 0.00 H new ATOM 0 H2 ASP A 1 -6.075 10.744 -5.307 1.00 0.00 H new ATOM 0 H3 ASP A 1 -7.642 11.319 -4.997 1.00 0.00 H new ATOM 0 HA ASP A 1 -6.747 10.102 -7.555 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -8.937 10.850 -8.409 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -9.208 9.868 -6.982 1.00 0.00 H new ATOM 15 N ALA A 2 -6.646 12.451 -8.710 1.00 0.00 N ATOM 16 CA ALA A 2 -6.127 13.737 -9.281 1.00 0.00 C ATOM 17 C ALA A 2 -4.740 14.103 -8.714 1.00 0.00 C ATOM 18 O ALA A 2 -4.557 15.137 -8.099 1.00 0.00 O ATOM 19 CB ALA A 2 -7.161 14.854 -8.974 1.00 0.00 C ATOM 0 H ALA A 2 -6.925 11.764 -9.410 1.00 0.00 H new ATOM 0 HA ALA A 2 -5.999 13.624 -10.358 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -6.805 15.801 -9.380 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -8.118 14.600 -9.431 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -7.287 14.947 -7.895 1.00 0.00 H new ATOM 25 N GLU A 3 -3.803 13.215 -8.949 1.00 0.00 N ATOM 26 CA GLU A 3 -2.390 13.391 -8.481 1.00 0.00 C ATOM 27 C GLU A 3 -2.291 13.686 -6.970 1.00 0.00 C ATOM 28 O GLU A 3 -1.349 14.294 -6.506 1.00 0.00 O ATOM 29 CB GLU A 3 -1.777 14.535 -9.346 1.00 0.00 C ATOM 30 CG GLU A 3 -0.245 14.673 -9.133 1.00 0.00 C ATOM 31 CD GLU A 3 0.088 16.029 -8.468 1.00 0.00 C ATOM 32 OE1 GLU A 3 -0.168 17.031 -9.117 1.00 0.00 O ATOM 33 OE2 GLU A 3 0.576 15.997 -7.350 1.00 0.00 O ATOM 0 H GLU A 3 -3.965 12.348 -9.462 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.832 12.464 -8.610 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.980 14.341 -10.399 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.263 15.478 -9.096 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.117 13.856 -8.508 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.270 14.594 -10.090 1.00 0.00 H new ATOM 40 N PHE A 4 -3.279 13.230 -6.246 1.00 0.00 N ATOM 41 CA PHE A 4 -3.338 13.430 -4.765 1.00 0.00 C ATOM 42 C PHE A 4 -1.985 13.239 -4.063 1.00 0.00 C ATOM 43 O PHE A 4 -1.250 12.316 -4.356 1.00 0.00 O ATOM 44 CB PHE A 4 -4.360 12.445 -4.169 1.00 0.00 C ATOM 45 CG PHE A 4 -3.949 10.982 -4.432 1.00 0.00 C ATOM 46 CD1 PHE A 4 -4.105 10.414 -5.684 1.00 0.00 C ATOM 47 CD2 PHE A 4 -3.417 10.213 -3.411 1.00 0.00 C ATOM 48 CE1 PHE A 4 -3.735 9.106 -5.911 1.00 0.00 C ATOM 49 CE2 PHE A 4 -3.047 8.904 -3.637 1.00 0.00 C ATOM 50 CZ PHE A 4 -3.207 8.350 -4.889 1.00 0.00 C ATOM 0 H PHE A 4 -4.070 12.713 -6.630 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.634 14.466 -4.596 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -4.447 12.613 -3.096 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -5.343 12.632 -4.601 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -4.520 11.001 -6.490 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.291 10.642 -2.428 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -3.860 8.673 -6.893 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.632 8.313 -2.834 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.919 7.325 -5.068 1.00 0.00 H new ATOM 60 N ARG A 5 -1.718 14.137 -3.153 1.00 0.00 N ATOM 61 CA ARG A 5 -0.463 14.119 -2.366 1.00 0.00 C ATOM 62 C ARG A 5 -0.714 13.152 -1.208 1.00 0.00 C ATOM 63 O ARG A 5 -0.939 13.544 -0.078 1.00 0.00 O ATOM 64 CB ARG A 5 -0.177 15.552 -1.868 1.00 0.00 C ATOM 65 CG ARG A 5 0.127 16.490 -3.071 1.00 0.00 C ATOM 66 CD ARG A 5 -1.176 17.142 -3.607 1.00 0.00 C ATOM 67 NE ARG A 5 -1.385 16.705 -5.026 1.00 0.00 N ATOM 68 CZ ARG A 5 -2.356 17.204 -5.754 1.00 0.00 C ATOM 69 NH1 ARG A 5 -3.167 18.098 -5.254 1.00 0.00 N ATOM 70 NH2 ARG A 5 -2.493 16.791 -6.982 1.00 0.00 N ATOM 0 H ARG A 5 -2.345 14.907 -2.919 1.00 0.00 H new ATOM 0 HA ARG A 5 0.404 13.796 -2.942 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.035 15.929 -1.312 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.669 15.544 -1.181 1.00 0.00 H new ATOM 0 HG2 ARG A 5 0.828 17.267 -2.764 1.00 0.00 H new ATOM 0 HG3 ARG A 5 0.609 15.923 -3.867 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.026 16.847 -2.992 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.105 18.228 -3.553 1.00 0.00 H new ATOM 0 HE ARG A 5 -0.761 16.008 -5.433 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.048 18.413 -4.291 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.919 18.481 -5.826 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -1.852 16.093 -7.360 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.241 17.166 -7.566 1.00 0.00 H new ATOM 84 N HIS A 6 -0.663 11.896 -1.577 1.00 0.00 N ATOM 85 CA HIS A 6 -0.871 10.740 -0.663 1.00 0.00 C ATOM 86 C HIS A 6 -1.997 10.957 0.365 1.00 0.00 C ATOM 87 O HIS A 6 -1.921 10.543 1.505 1.00 0.00 O ATOM 88 CB HIS A 6 0.501 10.468 -0.007 1.00 0.00 C ATOM 89 CG HIS A 6 0.903 11.543 1.011 1.00 0.00 C ATOM 90 ND1 HIS A 6 1.549 12.625 0.722 1.00 0.00 N ATOM 91 CD2 HIS A 6 0.696 11.626 2.379 1.00 0.00 C ATOM 92 CE1 HIS A 6 1.735 13.323 1.796 1.00 0.00 C ATOM 93 NE2 HIS A 6 1.220 12.740 2.850 1.00 0.00 N ATOM 0 H HIS A 6 -0.473 11.615 -2.539 1.00 0.00 H new ATOM 0 HA HIS A 6 -1.218 9.872 -1.223 1.00 0.00 H new ATOM 0 HB2 HIS A 6 0.474 9.498 0.489 1.00 0.00 H new ATOM 0 HB3 HIS A 6 1.263 10.408 -0.784 1.00 0.00 H new ATOM 0 HD2 HIS A 6 0.180 10.886 2.973 1.00 0.00 H new ATOM 0 HE1 HIS A 6 2.252 14.271 1.820 1.00 0.00 H new ATOM 0 HE2 HIS A 6 1.224 13.072 3.814 1.00 0.00 H new ATOM 101 N ASP A 7 -3.024 11.614 -0.116 1.00 0.00 N ATOM 102 CA ASP A 7 -4.219 11.929 0.712 1.00 0.00 C ATOM 103 C ASP A 7 -5.377 12.374 -0.194 1.00 0.00 C ATOM 104 O ASP A 7 -5.278 13.371 -0.882 1.00 0.00 O ATOM 105 CB ASP A 7 -3.865 13.056 1.708 1.00 0.00 C ATOM 106 CG ASP A 7 -5.095 13.372 2.581 1.00 0.00 C ATOM 107 OD1 ASP A 7 -5.255 12.677 3.571 1.00 0.00 O ATOM 108 OD2 ASP A 7 -5.806 14.290 2.205 1.00 0.00 O ATOM 0 H ASP A 7 -3.080 11.952 -1.077 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.526 11.041 1.264 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.028 12.752 2.336 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.550 13.949 1.167 1.00 0.00 H new ATOM 113 N SER A 8 -6.440 11.608 -0.154 1.00 0.00 N ATOM 114 CA SER A 8 -7.656 11.896 -0.970 1.00 0.00 C ATOM 115 C SER A 8 -8.768 10.910 -0.586 1.00 0.00 C ATOM 116 O SER A 8 -8.613 9.712 -0.735 1.00 0.00 O ATOM 117 CB SER A 8 -7.336 11.751 -2.480 1.00 0.00 C ATOM 118 OG SER A 8 -6.587 10.548 -2.596 1.00 0.00 O ATOM 0 H SER A 8 -6.515 10.773 0.427 1.00 0.00 H new ATOM 0 HA SER A 8 -7.982 12.918 -0.775 1.00 0.00 H new ATOM 0 HB2 SER A 8 -8.250 11.703 -3.072 1.00 0.00 H new ATOM 0 HB3 SER A 8 -6.765 12.605 -2.844 1.00 0.00 H new ATOM 0 HG SER A 8 -5.706 10.747 -2.977 1.00 0.00 H new ATOM 124 N GLY A 9 -9.855 11.454 -0.098 1.00 0.00 N ATOM 125 CA GLY A 9 -11.021 10.616 0.319 1.00 0.00 C ATOM 126 C GLY A 9 -10.765 9.936 1.670 1.00 0.00 C ATOM 127 O GLY A 9 -9.932 9.057 1.769 1.00 0.00 O ATOM 0 H GLY A 9 -9.985 12.457 0.031 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.913 11.239 0.386 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.217 9.859 -0.440 1.00 0.00 H new ATOM 131 N TYR A 10 -11.499 10.373 2.665 1.00 0.00 N ATOM 132 CA TYR A 10 -11.376 9.817 4.040 1.00 0.00 C ATOM 133 C TYR A 10 -12.735 9.227 4.423 1.00 0.00 C ATOM 134 O TYR A 10 -13.457 9.747 5.253 1.00 0.00 O ATOM 135 CB TYR A 10 -10.956 10.965 4.995 1.00 0.00 C ATOM 136 CG TYR A 10 -10.647 10.385 6.388 1.00 0.00 C ATOM 137 CD1 TYR A 10 -9.511 9.625 6.595 1.00 0.00 C ATOM 138 CD2 TYR A 10 -11.500 10.615 7.451 1.00 0.00 C ATOM 139 CE1 TYR A 10 -9.235 9.103 7.841 1.00 0.00 C ATOM 140 CE2 TYR A 10 -11.222 10.092 8.697 1.00 0.00 C ATOM 141 CZ TYR A 10 -10.088 9.334 8.901 1.00 0.00 C ATOM 142 OH TYR A 10 -9.812 8.811 10.147 1.00 0.00 O ATOM 0 H TYR A 10 -12.196 11.112 2.573 1.00 0.00 H new ATOM 0 HA TYR A 10 -10.622 9.033 4.102 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -10.079 11.479 4.600 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -11.754 11.704 5.066 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.834 9.439 5.774 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -12.391 11.208 7.305 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.345 8.509 7.988 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.898 10.278 9.519 1.00 0.00 H new ATOM 0 HH TYR A 10 -10.517 9.073 10.775 1.00 0.00 H new ATOM 152 N GLU A 11 -13.029 8.131 3.774 1.00 0.00 N ATOM 153 CA GLU A 11 -14.310 7.409 4.006 1.00 0.00 C ATOM 154 C GLU A 11 -14.253 6.020 3.359 1.00 0.00 C ATOM 155 O GLU A 11 -14.906 5.098 3.808 1.00 0.00 O ATOM 156 CB GLU A 11 -15.466 8.240 3.397 1.00 0.00 C ATOM 157 CG GLU A 11 -16.560 8.460 4.458 1.00 0.00 C ATOM 158 CD GLU A 11 -17.334 7.147 4.681 1.00 0.00 C ATOM 159 OE1 GLU A 11 -18.267 6.930 3.923 1.00 0.00 O ATOM 160 OE2 GLU A 11 -16.950 6.433 5.594 1.00 0.00 O ATOM 0 H GLU A 11 -12.420 7.699 3.079 1.00 0.00 H new ATOM 0 HA GLU A 11 -14.476 7.281 5.076 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -15.090 9.200 3.044 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -15.883 7.723 2.533 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -16.111 8.793 5.394 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -17.242 9.246 4.134 1.00 0.00 H new ATOM 167 N VAL A 12 -13.464 5.927 2.317 1.00 0.00 N ATOM 168 CA VAL A 12 -13.290 4.648 1.567 1.00 0.00 C ATOM 169 C VAL A 12 -12.696 3.544 2.459 1.00 0.00 C ATOM 170 O VAL A 12 -12.119 3.806 3.497 1.00 0.00 O ATOM 171 CB VAL A 12 -12.376 4.945 0.335 1.00 0.00 C ATOM 172 CG1 VAL A 12 -11.084 5.684 0.766 1.00 0.00 C ATOM 173 CG2 VAL A 12 -12.018 3.667 -0.461 1.00 0.00 C ATOM 0 H VAL A 12 -12.920 6.706 1.947 1.00 0.00 H new ATOM 0 HA VAL A 12 -14.259 4.275 1.234 1.00 0.00 H new ATOM 0 HB VAL A 12 -12.952 5.591 -0.327 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -10.466 5.878 -0.111 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -11.347 6.629 1.241 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -10.529 5.065 1.471 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -11.382 3.931 -1.306 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -11.488 2.970 0.189 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -12.932 3.199 -0.827 1.00 0.00 H new ATOM 183 N HIS A 13 -12.870 2.338 1.990 1.00 0.00 N ATOM 184 CA HIS A 13 -12.382 1.119 2.692 1.00 0.00 C ATOM 185 C HIS A 13 -11.064 0.657 2.052 1.00 0.00 C ATOM 186 O HIS A 13 -10.821 -0.520 1.864 1.00 0.00 O ATOM 187 CB HIS A 13 -13.478 0.032 2.580 1.00 0.00 C ATOM 188 CG HIS A 13 -13.360 -0.970 3.738 1.00 0.00 C ATOM 189 ND1 HIS A 13 -14.350 -1.634 4.237 1.00 0.00 N ATOM 190 CD2 HIS A 13 -12.265 -1.386 4.481 1.00 0.00 C ATOM 191 CE1 HIS A 13 -13.928 -2.394 5.197 1.00 0.00 C ATOM 192 NE2 HIS A 13 -12.637 -2.272 5.383 1.00 0.00 N ATOM 0 H HIS A 13 -13.351 2.143 1.112 1.00 0.00 H new ATOM 0 HA HIS A 13 -12.187 1.321 3.745 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -14.463 0.498 2.593 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -13.385 -0.490 1.628 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -11.253 -1.035 4.341 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -14.564 -3.049 5.774 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -12.054 -2.752 6.068 1.00 0.00 H new ATOM 200 N HIS A 14 -10.261 1.639 1.738 1.00 0.00 N ATOM 201 CA HIS A 14 -8.923 1.416 1.107 1.00 0.00 C ATOM 202 C HIS A 14 -7.966 0.611 2.015 1.00 0.00 C ATOM 203 O HIS A 14 -7.109 1.155 2.685 1.00 0.00 O ATOM 204 CB HIS A 14 -8.314 2.806 0.767 1.00 0.00 C ATOM 205 CG HIS A 14 -8.426 3.804 1.937 1.00 0.00 C ATOM 206 ND1 HIS A 14 -8.177 5.068 1.836 1.00 0.00 N ATOM 207 CD2 HIS A 14 -8.784 3.641 3.270 1.00 0.00 C ATOM 208 CE1 HIS A 14 -8.358 5.648 2.979 1.00 0.00 C ATOM 209 NE2 HIS A 14 -8.735 4.798 3.900 1.00 0.00 N ATOM 0 H HIS A 14 -10.485 2.621 1.898 1.00 0.00 H new ATOM 0 HA HIS A 14 -9.056 0.820 0.204 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -7.265 2.683 0.498 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -8.821 3.217 -0.106 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -9.062 2.702 3.724 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -8.215 6.705 3.152 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -8.943 4.987 4.880 1.00 0.00 H new ATOM 217 N GLN A 15 -8.141 -0.687 2.003 1.00 0.00 N ATOM 218 CA GLN A 15 -7.295 -1.607 2.830 1.00 0.00 C ATOM 219 C GLN A 15 -5.783 -1.352 2.675 1.00 0.00 C ATOM 220 O GLN A 15 -5.007 -1.674 3.552 1.00 0.00 O ATOM 221 CB GLN A 15 -7.630 -3.061 2.431 1.00 0.00 C ATOM 222 CG GLN A 15 -7.264 -3.301 0.958 1.00 0.00 C ATOM 223 CD GLN A 15 -7.776 -4.676 0.519 1.00 0.00 C ATOM 224 OE1 GLN A 15 -7.044 -5.644 0.481 1.00 0.00 O ATOM 225 NE2 GLN A 15 -9.029 -4.804 0.179 1.00 0.00 N ATOM 0 H GLN A 15 -8.850 -1.159 1.442 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.525 -1.420 3.879 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.083 -3.756 3.068 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.692 -3.254 2.586 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -7.701 -2.522 0.333 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -6.183 -3.246 0.828 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -9.650 -3.996 0.208 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -9.387 -5.712 -0.116 1.00 0.00 H new ATOM 234 N LYS A 16 -5.416 -0.765 1.561 1.00 0.00 N ATOM 235 CA LYS A 16 -3.987 -0.447 1.252 1.00 0.00 C ATOM 236 C LYS A 16 -3.281 0.274 2.410 1.00 0.00 C ATOM 237 O LYS A 16 -2.075 0.207 2.541 1.00 0.00 O ATOM 238 CB LYS A 16 -3.949 0.433 -0.017 1.00 0.00 C ATOM 239 CG LYS A 16 -3.994 -0.447 -1.292 1.00 0.00 C ATOM 240 CD LYS A 16 -5.401 -1.064 -1.473 1.00 0.00 C ATOM 241 CE LYS A 16 -5.523 -1.680 -2.878 1.00 0.00 C ATOM 242 NZ LYS A 16 -5.637 -0.603 -3.903 1.00 0.00 N ATOM 0 H LYS A 16 -6.070 -0.485 0.831 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.453 -1.384 1.094 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.794 1.122 -0.014 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.043 1.039 -0.019 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.738 0.153 -2.165 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.249 -1.239 -1.221 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.573 -1.828 -0.715 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.164 -0.299 -1.334 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.652 -2.301 -3.088 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.397 -2.330 -2.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.018 -1.002 -4.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.275 0.141 -3.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.697 -0.196 -4.085 1.00 0.00 H new ATOM 256 N LEU A 17 -4.068 0.947 3.215 1.00 0.00 N ATOM 257 CA LEU A 17 -3.531 1.701 4.393 1.00 0.00 C ATOM 258 C LEU A 17 -2.535 0.864 5.215 1.00 0.00 C ATOM 259 O LEU A 17 -1.627 1.412 5.811 1.00 0.00 O ATOM 260 CB LEU A 17 -4.733 2.136 5.278 1.00 0.00 C ATOM 261 CG LEU A 17 -5.081 3.643 5.080 1.00 0.00 C ATOM 262 CD1 LEU A 17 -3.976 4.533 5.692 1.00 0.00 C ATOM 263 CD2 LEU A 17 -5.268 3.989 3.582 1.00 0.00 C ATOM 0 H LEU A 17 -5.080 1.007 3.103 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.982 2.571 4.033 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.603 1.527 5.034 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.498 1.952 6.326 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.024 3.836 5.592 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -4.232 5.582 5.547 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.890 4.325 6.758 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.025 4.320 5.203 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.510 5.047 3.480 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.347 3.774 3.041 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -6.080 3.390 3.169 1.00 0.00 H new ATOM 275 N VAL A 18 -2.724 -0.434 5.229 1.00 0.00 N ATOM 276 CA VAL A 18 -1.809 -1.322 5.991 1.00 0.00 C ATOM 277 C VAL A 18 -0.396 -1.240 5.386 1.00 0.00 C ATOM 278 O VAL A 18 0.548 -0.884 6.059 1.00 0.00 O ATOM 279 CB VAL A 18 -2.389 -2.769 5.931 1.00 0.00 C ATOM 280 CG1 VAL A 18 -3.778 -2.756 6.584 1.00 0.00 C ATOM 281 CG2 VAL A 18 -2.541 -3.291 4.482 1.00 0.00 C ATOM 0 H VAL A 18 -3.480 -0.913 4.740 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.732 -1.017 7.034 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.694 -3.428 6.451 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.204 -3.759 6.554 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.690 -2.431 7.621 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.428 -2.069 6.042 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.949 -4.302 4.500 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.216 -2.638 3.929 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.566 -3.302 3.995 1.00 0.00 H new ATOM 291 N PHE A 19 -0.290 -1.556 4.121 1.00 0.00 N ATOM 292 CA PHE A 19 1.023 -1.521 3.407 1.00 0.00 C ATOM 293 C PHE A 19 1.644 -0.119 3.473 1.00 0.00 C ATOM 294 O PHE A 19 2.836 0.032 3.652 1.00 0.00 O ATOM 295 CB PHE A 19 0.794 -1.932 1.938 1.00 0.00 C ATOM 296 CG PHE A 19 -0.059 -3.212 1.882 1.00 0.00 C ATOM 297 CD1 PHE A 19 0.379 -4.385 2.473 1.00 0.00 C ATOM 298 CD2 PHE A 19 -1.282 -3.203 1.237 1.00 0.00 C ATOM 299 CE1 PHE A 19 -0.394 -5.526 2.419 1.00 0.00 C ATOM 300 CE2 PHE A 19 -2.055 -4.343 1.182 1.00 0.00 C ATOM 301 CZ PHE A 19 -1.612 -5.506 1.773 1.00 0.00 C ATOM 0 H PHE A 19 -1.077 -1.844 3.539 1.00 0.00 H new ATOM 0 HA PHE A 19 1.714 -2.214 3.887 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.294 -1.127 1.399 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.751 -2.100 1.444 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.332 -4.407 2.980 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.635 -2.294 0.772 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.045 -6.436 2.883 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.009 -4.324 0.675 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.217 -6.400 1.730 1.00 0.00 H new ATOM 311 N PHE A 20 0.794 0.865 3.323 1.00 0.00 N ATOM 312 CA PHE A 20 1.232 2.295 3.363 1.00 0.00 C ATOM 313 C PHE A 20 2.201 2.613 4.522 1.00 0.00 C ATOM 314 O PHE A 20 2.952 3.565 4.433 1.00 0.00 O ATOM 315 CB PHE A 20 -0.025 3.189 3.478 1.00 0.00 C ATOM 316 CG PHE A 20 -0.366 3.807 2.110 1.00 0.00 C ATOM 317 CD1 PHE A 20 0.422 4.811 1.577 1.00 0.00 C ATOM 318 CD2 PHE A 20 -1.465 3.367 1.394 1.00 0.00 C ATOM 319 CE1 PHE A 20 0.117 5.365 0.352 1.00 0.00 C ATOM 320 CE2 PHE A 20 -1.771 3.919 0.169 1.00 0.00 C ATOM 321 CZ PHE A 20 -0.980 4.919 -0.354 1.00 0.00 C ATOM 0 H PHE A 20 -0.206 0.735 3.171 1.00 0.00 H new ATOM 0 HA PHE A 20 1.782 2.493 2.443 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.868 2.599 3.839 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.147 3.979 4.209 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.283 5.164 2.125 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.089 2.584 1.799 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.738 6.149 -0.055 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.631 3.568 -0.382 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.219 5.352 -1.314 1.00 0.00 H new ATOM 331 N ALA A 21 2.154 1.816 5.565 1.00 0.00 N ATOM 332 CA ALA A 21 3.042 2.018 6.744 1.00 0.00 C ATOM 333 C ALA A 21 3.895 0.776 7.010 1.00 0.00 C ATOM 334 O ALA A 21 5.063 0.880 7.334 1.00 0.00 O ATOM 335 CB ALA A 21 2.169 2.334 7.967 1.00 0.00 C ATOM 0 H ALA A 21 1.522 1.019 5.645 1.00 0.00 H new ATOM 0 HA ALA A 21 3.721 2.847 6.544 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.805 2.485 8.839 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.592 3.239 7.778 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.489 1.503 8.153 1.00 0.00 H new ATOM 341 N GLU A 22 3.296 -0.373 6.871 1.00 0.00 N ATOM 342 CA GLU A 22 4.031 -1.639 7.099 1.00 0.00 C ATOM 343 C GLU A 22 5.022 -1.875 5.967 1.00 0.00 C ATOM 344 O GLU A 22 6.187 -2.121 6.203 1.00 0.00 O ATOM 345 CB GLU A 22 3.028 -2.771 7.166 1.00 0.00 C ATOM 346 CG GLU A 22 2.048 -2.529 8.322 1.00 0.00 C ATOM 347 CD GLU A 22 0.659 -3.153 8.055 1.00 0.00 C ATOM 348 OE1 GLU A 22 0.607 -4.212 7.451 1.00 0.00 O ATOM 349 OE2 GLU A 22 -0.291 -2.519 8.483 1.00 0.00 O ATOM 0 H GLU A 22 2.318 -0.486 6.606 1.00 0.00 H new ATOM 0 HA GLU A 22 4.588 -1.586 8.034 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.484 -2.843 6.224 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.545 -3.720 7.308 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.462 -2.948 9.239 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.937 -1.457 8.483 1.00 0.00 H new ATOM 356 N ASP A 23 4.533 -1.790 4.760 1.00 0.00 N ATOM 357 CA ASP A 23 5.418 -2.004 3.586 1.00 0.00 C ATOM 358 C ASP A 23 6.540 -0.980 3.502 1.00 0.00 C ATOM 359 O ASP A 23 7.663 -1.369 3.254 1.00 0.00 O ATOM 360 CB ASP A 23 4.586 -1.947 2.309 1.00 0.00 C ATOM 361 CG ASP A 23 5.204 -2.880 1.254 1.00 0.00 C ATOM 362 OD1 ASP A 23 6.244 -2.506 0.736 1.00 0.00 O ATOM 363 OD2 ASP A 23 4.602 -3.917 1.023 1.00 0.00 O ATOM 0 H ASP A 23 3.559 -1.582 4.539 1.00 0.00 H new ATOM 0 HA ASP A 23 5.881 -2.984 3.703 1.00 0.00 H new ATOM 0 HB2 ASP A 23 3.559 -2.246 2.518 1.00 0.00 H new ATOM 0 HB3 ASP A 23 4.550 -0.925 1.931 1.00 0.00 H new ATOM 368 N VAL A 24 6.237 0.281 3.706 1.00 0.00 N ATOM 369 CA VAL A 24 7.322 1.306 3.630 1.00 0.00 C ATOM 370 C VAL A 24 8.407 0.922 4.641 1.00 0.00 C ATOM 371 O VAL A 24 9.586 1.119 4.428 1.00 0.00 O ATOM 372 CB VAL A 24 6.732 2.689 3.952 1.00 0.00 C ATOM 373 CG1 VAL A 24 5.668 3.004 2.897 1.00 0.00 C ATOM 374 CG2 VAL A 24 6.065 2.737 5.322 1.00 0.00 C ATOM 0 H VAL A 24 5.305 0.638 3.917 1.00 0.00 H new ATOM 0 HA VAL A 24 7.758 1.346 2.632 1.00 0.00 H new ATOM 0 HB VAL A 24 7.548 3.411 3.952 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.231 3.982 3.101 1.00 0.00 H new ATOM 0 HG12 VAL A 24 6.127 3.011 1.908 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.887 2.244 2.930 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.666 3.736 5.498 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.253 2.011 5.357 1.00 0.00 H new ATOM 0 HG23 VAL A 24 6.798 2.499 6.092 1.00 0.00 H new ATOM 384 N GLY A 25 7.921 0.379 5.724 1.00 0.00 N ATOM 385 CA GLY A 25 8.808 -0.075 6.824 1.00 0.00 C ATOM 386 C GLY A 25 9.638 -1.303 6.390 1.00 0.00 C ATOM 387 O GLY A 25 10.828 -1.353 6.633 1.00 0.00 O ATOM 0 H GLY A 25 6.926 0.230 5.892 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.476 0.735 7.117 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.209 -0.326 7.699 1.00 0.00 H new ATOM 391 N SER A 26 8.988 -2.255 5.758 1.00 0.00 N ATOM 392 CA SER A 26 9.683 -3.494 5.293 1.00 0.00 C ATOM 393 C SER A 26 10.706 -3.311 4.157 1.00 0.00 C ATOM 394 O SER A 26 11.794 -3.848 4.237 1.00 0.00 O ATOM 395 CB SER A 26 8.607 -4.520 4.855 1.00 0.00 C ATOM 396 OG SER A 26 8.028 -3.991 3.670 1.00 0.00 O ATOM 0 H SER A 26 7.991 -2.222 5.543 1.00 0.00 H new ATOM 0 HA SER A 26 10.275 -3.836 6.142 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.051 -5.498 4.670 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.854 -4.653 5.632 1.00 0.00 H new ATOM 0 HG SER A 26 7.961 -3.016 3.746 1.00 0.00 H new ATOM 402 N ASN A 27 10.342 -2.573 3.137 1.00 0.00 N ATOM 403 CA ASN A 27 11.271 -2.347 1.991 1.00 0.00 C ATOM 404 C ASN A 27 12.442 -1.420 2.333 1.00 0.00 C ATOM 405 O ASN A 27 12.401 -0.678 3.296 1.00 0.00 O ATOM 406 CB ASN A 27 10.486 -1.757 0.802 1.00 0.00 C ATOM 407 CG ASN A 27 9.598 -0.609 1.218 1.00 0.00 C ATOM 408 OD1 ASN A 27 9.986 0.288 1.939 1.00 0.00 O ATOM 409 ND2 ASN A 27 8.383 -0.606 0.769 1.00 0.00 N ATOM 0 H ASN A 27 9.435 -2.115 3.051 1.00 0.00 H new ATOM 0 HA ASN A 27 11.697 -3.317 1.736 1.00 0.00 H new ATOM 0 HB2 ASN A 27 11.187 -1.415 0.040 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.877 -2.538 0.347 1.00 0.00 H new ATOM 0 HD21 ASN A 27 7.748 0.152 1.021 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.061 -1.361 0.164 1.00 0.00 H new ATOM 416 N LYS A 28 13.450 -1.512 1.504 1.00 0.00 N ATOM 417 CA LYS A 28 14.690 -0.696 1.657 1.00 0.00 C ATOM 418 C LYS A 28 15.494 -0.758 0.346 1.00 0.00 C ATOM 419 O LYS A 28 16.706 -0.854 0.339 1.00 0.00 O ATOM 420 CB LYS A 28 15.531 -1.257 2.844 1.00 0.00 C ATOM 421 CG LYS A 28 15.759 -2.791 2.690 1.00 0.00 C ATOM 422 CD LYS A 28 14.850 -3.576 3.674 1.00 0.00 C ATOM 423 CE LYS A 28 15.678 -4.124 4.849 1.00 0.00 C ATOM 424 NZ LYS A 28 16.287 -3.005 5.625 1.00 0.00 N ATOM 0 H LYS A 28 13.463 -2.141 0.701 1.00 0.00 H new ATOM 0 HA LYS A 28 14.437 0.343 1.869 1.00 0.00 H new ATOM 0 HB2 LYS A 28 16.492 -0.745 2.887 1.00 0.00 H new ATOM 0 HB3 LYS A 28 15.019 -1.054 3.785 1.00 0.00 H new ATOM 0 HG2 LYS A 28 15.545 -3.096 1.666 1.00 0.00 H new ATOM 0 HG3 LYS A 28 16.805 -3.030 2.882 1.00 0.00 H new ATOM 0 HD2 LYS A 28 14.062 -2.924 4.050 1.00 0.00 H new ATOM 0 HD3 LYS A 28 14.361 -4.398 3.151 1.00 0.00 H new ATOM 0 HE2 LYS A 28 15.043 -4.723 5.501 1.00 0.00 H new ATOM 0 HE3 LYS A 28 16.461 -4.783 4.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 16.728 -3.381 6.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 17.009 -2.533 5.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 15.549 -2.320 5.884 1.00 0.00 H new ATOM 438 N GLY A 29 14.761 -0.698 -0.735 1.00 0.00 N ATOM 439 CA GLY A 29 15.362 -0.744 -2.094 1.00 0.00 C ATOM 440 C GLY A 29 14.336 -0.224 -3.097 1.00 0.00 C ATOM 441 O GLY A 29 14.011 -0.883 -4.065 1.00 0.00 O ATOM 0 H GLY A 29 13.744 -0.617 -0.728 1.00 0.00 H new ATOM 0 HA2 GLY A 29 16.266 -0.137 -2.129 1.00 0.00 H new ATOM 0 HA3 GLY A 29 15.653 -1.764 -2.345 1.00 0.00 H new ATOM 445 N ALA A 30 13.863 0.963 -2.811 1.00 0.00 N ATOM 446 CA ALA A 30 12.853 1.636 -3.667 1.00 0.00 C ATOM 447 C ALA A 30 13.048 3.148 -3.535 1.00 0.00 C ATOM 448 O ALA A 30 13.460 3.803 -4.470 1.00 0.00 O ATOM 449 CB ALA A 30 11.445 1.218 -3.197 1.00 0.00 C ATOM 0 H ALA A 30 14.147 1.504 -1.995 1.00 0.00 H new ATOM 0 HA ALA A 30 12.967 1.351 -4.713 1.00 0.00 H new ATOM 0 HB1 ALA A 30 10.694 1.706 -3.818 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.339 0.136 -3.282 1.00 0.00 H new ATOM 0 HB3 ALA A 30 11.305 1.516 -2.158 1.00 0.00 H new ATOM 455 N ILE A 31 12.755 3.662 -2.366 1.00 0.00 N ATOM 456 CA ILE A 31 12.898 5.129 -2.091 1.00 0.00 C ATOM 457 C ILE A 31 14.284 5.668 -2.502 1.00 0.00 C ATOM 458 O ILE A 31 14.434 6.840 -2.790 1.00 0.00 O ATOM 459 CB ILE A 31 12.664 5.375 -0.584 1.00 0.00 C ATOM 460 CG1 ILE A 31 11.363 4.672 -0.068 1.00 0.00 C ATOM 461 CG2 ILE A 31 12.604 6.897 -0.280 1.00 0.00 C ATOM 462 CD1 ILE A 31 10.133 5.027 -0.934 1.00 0.00 C ATOM 0 H ILE A 31 12.416 3.117 -1.574 1.00 0.00 H new ATOM 0 HA ILE A 31 12.158 5.662 -2.688 1.00 0.00 H new ATOM 0 HB ILE A 31 13.510 4.937 -0.054 1.00 0.00 H new ATOM 0 HG12 ILE A 31 11.509 3.592 -0.070 1.00 0.00 H new ATOM 0 HG13 ILE A 31 11.177 4.966 0.965 1.00 0.00 H new ATOM 0 HG21 ILE A 31 12.439 7.049 0.787 1.00 0.00 H new ATOM 0 HG22 ILE A 31 13.545 7.364 -0.571 1.00 0.00 H new ATOM 0 HG23 ILE A 31 11.786 7.348 -0.842 1.00 0.00 H new ATOM 0 HD11 ILE A 31 9.253 4.518 -0.541 1.00 0.00 H new ATOM 0 HD12 ILE A 31 9.970 6.105 -0.911 1.00 0.00 H new ATOM 0 HD13 ILE A 31 10.308 4.709 -1.962 1.00 0.00 H new ATOM 474 N ILE A 32 15.246 4.779 -2.511 1.00 0.00 N ATOM 475 CA ILE A 32 16.652 5.122 -2.882 1.00 0.00 C ATOM 476 C ILE A 32 16.772 5.834 -4.250 1.00 0.00 C ATOM 477 O ILE A 32 17.724 6.558 -4.470 1.00 0.00 O ATOM 478 CB ILE A 32 17.473 3.795 -2.869 1.00 0.00 C ATOM 479 CG1 ILE A 32 18.984 4.095 -3.088 1.00 0.00 C ATOM 480 CG2 ILE A 32 16.955 2.821 -3.962 1.00 0.00 C ATOM 481 CD1 ILE A 32 19.840 2.913 -2.595 1.00 0.00 C ATOM 0 H ILE A 32 15.108 3.798 -2.268 1.00 0.00 H new ATOM 0 HA ILE A 32 17.041 5.837 -2.157 1.00 0.00 H new ATOM 0 HB ILE A 32 17.346 3.320 -1.896 1.00 0.00 H new ATOM 0 HG12 ILE A 32 19.176 4.276 -4.145 1.00 0.00 H new ATOM 0 HG13 ILE A 32 19.263 5.003 -2.553 1.00 0.00 H new ATOM 0 HG21 ILE A 32 17.540 1.902 -3.937 1.00 0.00 H new ATOM 0 HG22 ILE A 32 15.906 2.589 -3.775 1.00 0.00 H new ATOM 0 HG23 ILE A 32 17.054 3.288 -4.942 1.00 0.00 H new ATOM 0 HD11 ILE A 32 20.895 3.136 -2.754 1.00 0.00 H new ATOM 0 HD12 ILE A 32 19.660 2.752 -1.532 1.00 0.00 H new ATOM 0 HD13 ILE A 32 19.572 2.014 -3.149 1.00 0.00 H new ATOM 493 N GLY A 33 15.815 5.611 -5.119 1.00 0.00 N ATOM 494 CA GLY A 33 15.834 6.250 -6.473 1.00 0.00 C ATOM 495 C GLY A 33 14.434 6.717 -6.886 1.00 0.00 C ATOM 496 O GLY A 33 14.301 7.678 -7.620 1.00 0.00 O ATOM 0 H GLY A 33 15.012 5.006 -4.945 1.00 0.00 H new ATOM 0 HA2 GLY A 33 16.517 7.100 -6.467 1.00 0.00 H new ATOM 0 HA3 GLY A 33 16.215 5.540 -7.207 1.00 0.00 H new ATOM 500 N LEU A 34 13.435 6.021 -6.398 1.00 0.00 N ATOM 501 CA LEU A 34 12.003 6.340 -6.700 1.00 0.00 C ATOM 502 C LEU A 34 11.756 6.418 -8.222 1.00 0.00 C ATOM 503 O LEU A 34 11.722 7.486 -8.806 1.00 0.00 O ATOM 504 CB LEU A 34 11.646 7.696 -5.991 1.00 0.00 C ATOM 505 CG LEU A 34 10.181 7.704 -5.445 1.00 0.00 C ATOM 506 CD1 LEU A 34 9.169 7.268 -6.531 1.00 0.00 C ATOM 507 CD2 LEU A 34 10.053 6.786 -4.207 1.00 0.00 C ATOM 0 H LEU A 34 13.558 5.218 -5.782 1.00 0.00 H new ATOM 0 HA LEU A 34 11.358 5.546 -6.323 1.00 0.00 H new ATOM 0 HB2 LEU A 34 12.340 7.869 -5.169 1.00 0.00 H new ATOM 0 HB3 LEU A 34 11.775 8.518 -6.695 1.00 0.00 H new ATOM 0 HG LEU A 34 9.948 8.728 -5.153 1.00 0.00 H new ATOM 0 HD11 LEU A 34 8.161 7.285 -6.117 1.00 0.00 H new ATOM 0 HD12 LEU A 34 9.225 7.953 -7.377 1.00 0.00 H new ATOM 0 HD13 LEU A 34 9.407 6.258 -6.865 1.00 0.00 H new ATOM 0 HD21 LEU A 34 9.026 6.807 -3.843 1.00 0.00 H new ATOM 0 HD22 LEU A 34 10.320 5.766 -4.481 1.00 0.00 H new ATOM 0 HD23 LEU A 34 10.723 7.138 -3.422 1.00 0.00 H new HETATM 519 N SME A 35 11.591 5.251 -8.802 1.00 0.00 N HETATM 520 CA SME A 35 11.339 5.089 -10.275 1.00 0.00 C HETATM 521 CB SME A 35 10.073 5.917 -10.697 1.00 0.00 C HETATM 522 CG SME A 35 8.916 4.970 -11.108 1.00 0.00 C HETATM 523 S SME A 35 8.863 4.778 -12.900 1.00 0.00 S HETATM 524 OE SME A 35 10.245 4.714 -13.429 1.00 0.00 O HETATM 525 CE SME A 35 8.154 6.379 -13.322 1.00 0.00 C HETATM 526 C SME A 35 12.551 5.544 -11.107 1.00 0.00 C HETATM 527 O SME A 35 13.072 6.627 -10.926 1.00 0.00 O HETATM 0 HG3 SME A 35 9.050 3.997 -10.636 1.00 0.00 H new HETATM 0 HG2 SME A 35 7.967 5.370 -10.751 1.00 0.00 H new HETATM 0 HE3 SME A 35 7.670 6.317 -14.297 1.00 0.00 H new HETATM 0 HE2 SME A 35 7.418 6.661 -12.569 1.00 0.00 H new HETATM 0 HE1 SME A 35 8.944 7.129 -13.356 1.00 0.00 H new HETATM 0 HB3 SME A 35 9.755 6.552 -9.870 1.00 0.00 H new HETATM 0 HB2 SME A 35 10.323 6.577 -11.528 1.00 0.00 H new HETATM 0 HA SME A 35 11.169 4.030 -10.469 1.00 0.00 H new ATOM 537 N VAL A 36 12.956 4.683 -12.003 1.00 0.00 N ATOM 538 CA VAL A 36 14.121 4.966 -12.896 1.00 0.00 C ATOM 539 C VAL A 36 13.868 6.201 -13.783 1.00 0.00 C ATOM 540 O VAL A 36 14.793 6.857 -14.221 1.00 0.00 O ATOM 541 CB VAL A 36 14.376 3.726 -13.770 1.00 0.00 C ATOM 542 CG1 VAL A 36 15.668 3.904 -14.605 1.00 0.00 C ATOM 543 CG2 VAL A 36 14.511 2.463 -12.886 1.00 0.00 C ATOM 0 H VAL A 36 12.519 3.775 -12.157 1.00 0.00 H new ATOM 0 HA VAL A 36 14.995 5.184 -12.282 1.00 0.00 H new ATOM 0 HB VAL A 36 13.527 3.608 -14.444 1.00 0.00 H new ATOM 0 HG11 VAL A 36 15.831 3.017 -15.216 1.00 0.00 H new ATOM 0 HG12 VAL A 36 15.567 4.776 -15.251 1.00 0.00 H new ATOM 0 HG13 VAL A 36 16.517 4.045 -13.936 1.00 0.00 H new ATOM 0 HG21 VAL A 36 14.691 1.594 -13.518 1.00 0.00 H new ATOM 0 HG22 VAL A 36 15.346 2.589 -12.196 1.00 0.00 H new ATOM 0 HG23 VAL A 36 13.591 2.315 -12.320 1.00 0.00 H new ATOM 553 N GLY A 37 12.608 6.466 -14.010 1.00 0.00 N ATOM 554 CA GLY A 37 12.182 7.625 -14.850 1.00 0.00 C ATOM 555 C GLY A 37 10.862 7.261 -15.529 1.00 0.00 C ATOM 556 O GLY A 37 9.925 8.036 -15.535 1.00 0.00 O ATOM 0 H GLY A 37 11.836 5.912 -13.638 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.060 8.516 -14.235 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.943 7.854 -15.596 1.00 0.00 H new ATOM 560 N GLY A 38 10.842 6.076 -16.082 1.00 0.00 N ATOM 561 CA GLY A 38 9.638 5.562 -16.784 1.00 0.00 C ATOM 562 C GLY A 38 9.931 4.200 -17.406 1.00 0.00 C ATOM 563 O GLY A 38 9.420 3.870 -18.459 1.00 0.00 O ATOM 0 H GLY A 38 11.632 5.431 -16.074 1.00 0.00 H new ATOM 0 HA2 GLY A 38 8.807 5.479 -16.083 1.00 0.00 H new ATOM 0 HA3 GLY A 38 9.332 6.265 -17.559 1.00 0.00 H new ATOM 567 N VAL A 39 10.755 3.455 -16.715 1.00 0.00 N ATOM 568 CA VAL A 39 11.160 2.091 -17.166 1.00 0.00 C ATOM 569 C VAL A 39 10.286 1.047 -16.450 1.00 0.00 C ATOM 570 O VAL A 39 10.667 -0.090 -16.255 1.00 0.00 O ATOM 571 CB VAL A 39 12.676 1.895 -16.837 1.00 0.00 C ATOM 572 CG1 VAL A 39 13.232 0.655 -17.584 1.00 0.00 C ATOM 573 CG2 VAL A 39 13.476 3.145 -17.290 1.00 0.00 C ATOM 0 H VAL A 39 11.175 3.745 -15.832 1.00 0.00 H new ATOM 0 HA VAL A 39 11.017 1.970 -18.240 1.00 0.00 H new ATOM 0 HB VAL A 39 12.780 1.752 -15.762 1.00 0.00 H new ATOM 0 HG11 VAL A 39 14.288 0.530 -17.346 1.00 0.00 H new ATOM 0 HG12 VAL A 39 12.683 -0.234 -17.273 1.00 0.00 H new ATOM 0 HG13 VAL A 39 13.116 0.796 -18.659 1.00 0.00 H new ATOM 0 HG21 VAL A 39 14.532 3.005 -17.059 1.00 0.00 H new ATOM 0 HG22 VAL A 39 13.355 3.285 -18.364 1.00 0.00 H new ATOM 0 HG23 VAL A 39 13.104 4.025 -16.765 1.00 0.00 H new ATOM 583 N VAL A 40 9.117 1.508 -16.091 1.00 0.00 N ATOM 584 CA VAL A 40 8.094 0.688 -15.381 1.00 0.00 C ATOM 585 C VAL A 40 6.803 1.524 -15.223 1.00 0.00 C ATOM 586 O VAL A 40 5.752 0.909 -15.287 1.00 0.00 O ATOM 587 CB VAL A 40 8.659 0.261 -13.980 1.00 0.00 C ATOM 588 CG1 VAL A 40 9.041 1.487 -13.117 1.00 0.00 C ATOM 589 CG2 VAL A 40 7.625 -0.602 -13.223 1.00 0.00 C ATOM 590 OXT VAL A 40 6.937 2.727 -15.049 1.00 0.00 O ATOM 0 H VAL A 40 8.818 2.466 -16.271 1.00 0.00 H new ATOM 0 HA VAL A 40 7.862 -0.212 -15.951 1.00 0.00 H new ATOM 0 HB VAL A 40 9.562 -0.323 -14.159 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.428 1.149 -12.156 1.00 0.00 H new ATOM 0 HG12 VAL A 40 9.805 2.070 -13.631 1.00 0.00 H new ATOM 0 HG13 VAL A 40 8.159 2.107 -12.956 1.00 0.00 H new ATOM 0 HG21 VAL A 40 8.032 -0.890 -12.254 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.710 -0.028 -13.077 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.403 -1.497 -13.804 1.00 0.00 H new TER 600 VAL A 40