USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 241 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 2 SER OG : rot 30:sc= 1.27 USER MOD Set 1.2: A 8 THR OG1 : rot 70:sc= 1.28 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0224 USER MOD Single : A 25 GLN : amide:sc= -0.0334 K(o=-0.033,f=-1) USER MOD Single : A 27 SER OG : rot -141:sc= 1.13 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 10 N SER A 2 4.974 8.567 -0.789 1.00 0.00 N ATOM 11 CA SER A 2 5.869 8.029 -1.825 1.00 0.00 C ATOM 12 C SER A 2 7.342 7.815 -1.424 1.00 0.00 C ATOM 13 O SER A 2 8.212 7.794 -2.296 1.00 0.00 O ATOM 14 CB SER A 2 5.734 8.866 -3.112 1.00 0.00 C ATOM 15 OG SER A 2 4.372 9.112 -3.427 1.00 0.00 O ATOM 0 HA SER A 2 5.525 7.009 -1.996 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.258 9.814 -2.988 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.212 8.343 -3.940 1.00 0.00 H new ATOM 0 HG SER A 2 3.845 9.140 -2.601 1.00 0.00 H new ATOM 21 N TYR A 3 7.617 7.616 -0.125 1.00 0.00 N ATOM 22 CA TYR A 3 8.914 7.199 0.433 1.00 0.00 C ATOM 23 C TYR A 3 9.611 6.147 -0.447 1.00 0.00 C ATOM 24 O TYR A 3 9.129 5.014 -0.533 1.00 0.00 O ATOM 25 CB TYR A 3 8.710 6.665 1.861 1.00 0.00 C ATOM 26 CG TYR A 3 9.984 6.275 2.589 1.00 0.00 C ATOM 27 CD1 TYR A 3 10.533 4.986 2.425 1.00 0.00 C ATOM 28 CD2 TYR A 3 10.607 7.191 3.458 1.00 0.00 C ATOM 29 CE1 TYR A 3 11.702 4.623 3.117 1.00 0.00 C ATOM 30 CE2 TYR A 3 11.772 6.822 4.158 1.00 0.00 C ATOM 31 CZ TYR A 3 12.319 5.539 3.985 1.00 0.00 C ATOM 32 OH TYR A 3 13.444 5.172 4.662 1.00 0.00 O ATOM 0 H TYR A 3 6.909 7.747 0.598 1.00 0.00 H new ATOM 0 HA TYR A 3 9.568 8.071 0.459 1.00 0.00 H new ATOM 0 HB2 TYR A 3 8.193 7.425 2.447 1.00 0.00 H new ATOM 0 HB3 TYR A 3 8.054 5.796 1.817 1.00 0.00 H new ATOM 0 HD1 TYR A 3 10.054 4.276 1.766 1.00 0.00 H new ATOM 0 HD2 TYR A 3 10.191 8.179 3.588 1.00 0.00 H new ATOM 0 HE1 TYR A 3 12.126 3.639 2.981 1.00 0.00 H new ATOM 0 HE2 TYR A 3 12.245 7.525 4.828 1.00 0.00 H new ATOM 0 HH TYR A 3 13.748 5.918 5.220 1.00 0.00 H new ATOM 42 N ASP A 4 10.698 6.566 -1.118 1.00 0.00 N ATOM 43 CA ASP A 4 11.455 5.838 -2.153 1.00 0.00 C ATOM 44 C ASP A 4 10.576 4.969 -3.076 1.00 0.00 C ATOM 45 O ASP A 4 10.843 3.793 -3.309 1.00 0.00 O ATOM 46 CB ASP A 4 12.632 5.088 -1.499 1.00 0.00 C ATOM 47 CG ASP A 4 13.676 4.563 -2.499 1.00 0.00 C ATOM 48 OD1 ASP A 4 13.880 5.235 -3.536 1.00 0.00 O ATOM 49 OD2 ASP A 4 14.297 3.523 -2.182 1.00 0.00 O ATOM 0 H ASP A 4 11.099 7.487 -0.939 1.00 0.00 H new ATOM 0 HA ASP A 4 11.874 6.568 -2.846 1.00 0.00 H new ATOM 0 HB2 ASP A 4 13.125 5.755 -0.792 1.00 0.00 H new ATOM 0 HB3 ASP A 4 12.240 4.248 -0.925 1.00 0.00 H new ATOM 54 N ALA A 5 9.444 5.539 -3.507 1.00 0.00 N ATOM 55 CA ALA A 5 8.302 4.902 -4.177 1.00 0.00 C ATOM 56 C ALA A 5 7.621 3.739 -3.415 1.00 0.00 C ATOM 57 O ALA A 5 6.413 3.561 -3.558 1.00 0.00 O ATOM 58 CB ALA A 5 8.685 4.527 -5.615 1.00 0.00 C ATOM 0 H ALA A 5 9.290 6.540 -3.386 1.00 0.00 H new ATOM 0 HA ALA A 5 7.515 5.656 -4.192 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.834 4.055 -6.107 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.968 5.426 -6.162 1.00 0.00 H new ATOM 0 HB3 ALA A 5 9.525 3.833 -5.598 1.00 0.00 H new ATOM 64 N TYR A 6 8.321 2.999 -2.550 1.00 0.00 N ATOM 65 CA TYR A 6 7.817 1.855 -1.784 1.00 0.00 C ATOM 66 C TYR A 6 6.471 2.094 -1.092 1.00 0.00 C ATOM 67 O TYR A 6 5.557 1.285 -1.250 1.00 0.00 O ATOM 68 CB TYR A 6 8.874 1.442 -0.750 1.00 0.00 C ATOM 69 CG TYR A 6 10.097 0.769 -1.338 1.00 0.00 C ATOM 70 CD1 TYR A 6 9.953 -0.415 -2.088 1.00 0.00 C ATOM 71 CD2 TYR A 6 11.379 1.304 -1.122 1.00 0.00 C ATOM 72 CE1 TYR A 6 11.085 -1.060 -2.616 1.00 0.00 C ATOM 73 CE2 TYR A 6 12.509 0.668 -1.667 1.00 0.00 C ATOM 74 CZ TYR A 6 12.363 -0.515 -2.407 1.00 0.00 C ATOM 75 OH TYR A 6 13.461 -1.140 -2.914 1.00 0.00 O ATOM 0 H TYR A 6 9.304 3.191 -2.355 1.00 0.00 H new ATOM 0 HA TYR A 6 7.633 1.058 -2.504 1.00 0.00 H new ATOM 0 HB2 TYR A 6 9.191 2.328 -0.200 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.414 0.766 -0.029 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.970 -0.828 -2.258 1.00 0.00 H new ATOM 0 HD2 TYR A 6 11.496 2.204 -0.537 1.00 0.00 H new ATOM 0 HE1 TYR A 6 10.972 -1.973 -3.182 1.00 0.00 H new ATOM 0 HE2 TYR A 6 13.491 1.091 -1.516 1.00 0.00 H new ATOM 0 HH TYR A 6 14.265 -0.631 -2.679 1.00 0.00 H new ATOM 85 N ARG A 7 6.307 3.211 -0.366 1.00 0.00 N ATOM 86 CA ARG A 7 5.038 3.478 0.328 1.00 0.00 C ATOM 87 C ARG A 7 3.989 4.178 -0.558 1.00 0.00 C ATOM 88 O ARG A 7 2.876 4.408 -0.085 1.00 0.00 O ATOM 89 CB ARG A 7 5.272 4.092 1.731 1.00 0.00 C ATOM 90 CG ARG A 7 5.214 5.621 1.932 1.00 0.00 C ATOM 91 CD ARG A 7 3.836 6.313 1.975 1.00 0.00 C ATOM 92 NE ARG A 7 2.785 5.535 2.665 1.00 0.00 N ATOM 93 CZ ARG A 7 2.548 5.458 3.971 1.00 0.00 C ATOM 94 NH1 ARG A 7 3.305 6.077 4.849 1.00 0.00 N ATOM 95 NH2 ARG A 7 1.542 4.754 4.443 1.00 0.00 N ATOM 0 H ARG A 7 7.021 3.930 -0.245 1.00 0.00 H new ATOM 0 HA ARG A 7 4.560 2.519 0.530 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.536 3.650 2.403 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.253 3.759 2.069 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.728 5.851 2.865 1.00 0.00 H new ATOM 0 HG3 ARG A 7 5.790 6.082 1.129 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.942 7.278 2.471 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.512 6.514 0.954 1.00 0.00 H new ATOM 0 HE ARG A 7 2.165 4.990 2.065 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.099 6.635 4.535 1.00 0.00 H new ATOM 0 HH12 ARG A 7 3.099 6.000 5.845 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.925 4.253 3.803 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.379 4.709 5.449 1.00 0.00 H new ATOM 109 N THR A 8 4.291 4.481 -1.833 1.00 0.00 N ATOM 110 CA THR A 8 3.398 5.278 -2.699 1.00 0.00 C ATOM 111 C THR A 8 2.034 4.642 -2.987 1.00 0.00 C ATOM 112 O THR A 8 1.123 5.355 -3.405 1.00 0.00 O ATOM 113 CB THR A 8 4.059 5.678 -4.033 1.00 0.00 C ATOM 114 OG1 THR A 8 3.425 6.857 -4.489 1.00 0.00 O ATOM 115 CG2 THR A 8 3.970 4.627 -5.147 1.00 0.00 C ATOM 0 H THR A 8 5.153 4.184 -2.291 1.00 0.00 H new ATOM 0 HA THR A 8 3.214 6.170 -2.100 1.00 0.00 H new ATOM 0 HB THR A 8 5.121 5.804 -3.825 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.676 7.608 -3.911 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.464 5.004 -6.043 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.460 3.709 -4.821 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.923 4.420 -5.369 1.00 0.00 H new ATOM 123 N ASP A 9 1.908 3.327 -2.765 1.00 0.00 N ATOM 124 CA ASP A 9 0.639 2.595 -2.736 1.00 0.00 C ATOM 125 C ASP A 9 0.144 2.417 -1.293 1.00 0.00 C ATOM 126 O ASP A 9 -1.012 2.692 -0.995 1.00 0.00 O ATOM 127 CB ASP A 9 0.841 1.244 -3.440 1.00 0.00 C ATOM 128 CG ASP A 9 -0.444 0.411 -3.501 1.00 0.00 C ATOM 129 OD1 ASP A 9 -1.211 0.586 -4.470 1.00 0.00 O ATOM 130 OD2 ASP A 9 -0.622 -0.409 -2.573 1.00 0.00 O ATOM 0 H ASP A 9 2.714 2.726 -2.595 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.131 3.160 -3.262 1.00 0.00 H new ATOM 0 HB2 ASP A 9 1.205 1.417 -4.453 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.612 0.678 -2.917 1.00 0.00 H new ATOM 135 N CYS A 10 1.050 2.099 -0.362 1.00 0.00 N ATOM 136 CA CYS A 10 0.794 1.980 1.081 1.00 0.00 C ATOM 137 C CYS A 10 0.197 3.233 1.766 1.00 0.00 C ATOM 138 O CYS A 10 -0.194 3.180 2.932 1.00 0.00 O ATOM 139 CB CYS A 10 2.093 1.557 1.774 1.00 0.00 C ATOM 140 SG CYS A 10 1.865 0.792 3.401 1.00 0.00 S ATOM 0 H CYS A 10 2.023 1.909 -0.602 1.00 0.00 H new ATOM 0 HA CYS A 10 0.014 1.227 1.187 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.622 0.856 1.128 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.732 2.433 1.885 1.00 0.00 H new ATOM 145 N GLU A 11 0.159 4.397 1.105 1.00 0.00 N ATOM 146 CA GLU A 11 -0.650 5.552 1.540 1.00 0.00 C ATOM 147 C GLU A 11 -2.149 5.393 1.248 1.00 0.00 C ATOM 148 O GLU A 11 -2.955 5.774 2.097 1.00 0.00 O ATOM 149 CB GLU A 11 -0.099 6.883 1.007 1.00 0.00 C ATOM 150 CG GLU A 11 0.177 6.940 -0.496 1.00 0.00 C ATOM 151 CD GLU A 11 1.103 8.109 -0.780 1.00 0.00 C ATOM 152 OE1 GLU A 11 2.334 7.945 -0.632 1.00 0.00 O ATOM 153 OE2 GLU A 11 0.616 9.212 -1.097 1.00 0.00 O ATOM 0 H GLU A 11 0.689 4.569 0.250 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.559 5.578 2.626 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.808 7.673 1.256 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.828 7.108 1.535 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.632 6.008 -0.832 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.756 7.056 -1.047 1.00 0.00 H new ATOM 160 N GLU A 12 -2.547 4.714 0.157 1.00 0.00 N ATOM 161 CA GLU A 12 -3.959 4.337 -0.085 1.00 0.00 C ATOM 162 C GLU A 12 -4.494 3.450 1.032 1.00 0.00 C ATOM 163 O GLU A 12 -5.599 3.671 1.527 1.00 0.00 O ATOM 164 CB GLU A 12 -4.166 3.583 -1.410 1.00 0.00 C ATOM 165 CG GLU A 12 -3.925 4.447 -2.653 1.00 0.00 C ATOM 166 CD GLU A 12 -5.054 4.281 -3.661 1.00 0.00 C ATOM 167 OE1 GLU A 12 -5.411 3.128 -3.981 1.00 0.00 O ATOM 168 OE2 GLU A 12 -5.633 5.307 -4.075 1.00 0.00 O ATOM 0 H GLU A 12 -1.908 4.411 -0.578 1.00 0.00 H new ATOM 0 HA GLU A 12 -4.499 5.283 -0.126 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -3.494 2.725 -1.439 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -5.183 3.193 -1.441 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -3.844 5.494 -2.362 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -2.977 4.170 -3.114 1.00 0.00 H new ATOM 175 N LEU A 13 -3.660 2.521 1.503 1.00 0.00 N ATOM 176 CA LEU A 13 -3.933 1.627 2.632 1.00 0.00 C ATOM 177 C LEU A 13 -4.209 2.384 3.952 1.00 0.00 C ATOM 178 O LEU A 13 -4.705 1.777 4.899 1.00 0.00 O ATOM 179 CB LEU A 13 -2.778 0.618 2.793 1.00 0.00 C ATOM 180 CG LEU A 13 -2.753 -0.533 1.764 1.00 0.00 C ATOM 181 CD1 LEU A 13 -2.612 -0.061 0.318 1.00 0.00 C ATOM 182 CD2 LEU A 13 -1.583 -1.472 2.078 1.00 0.00 C ATOM 0 H LEU A 13 -2.739 2.364 1.093 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.852 1.087 2.404 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.834 1.159 2.729 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.832 0.187 3.793 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.715 -1.039 1.850 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.602 -0.924 -0.347 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.452 0.584 0.062 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.681 0.494 0.206 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.564 -2.285 1.352 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.647 -0.917 2.025 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.705 -1.883 3.080 1.00 0.00 H new ATOM 194 N SER A 14 -3.954 3.701 4.007 1.00 0.00 N ATOM 195 CA SER A 14 -4.299 4.565 5.139 1.00 0.00 C ATOM 196 C SER A 14 -5.562 5.428 4.903 1.00 0.00 C ATOM 197 O SER A 14 -6.169 5.885 5.874 1.00 0.00 O ATOM 198 CB SER A 14 -3.087 5.437 5.484 1.00 0.00 C ATOM 199 OG SER A 14 -3.229 5.986 6.780 1.00 0.00 O ATOM 0 H SER A 14 -3.492 4.202 3.248 1.00 0.00 H new ATOM 0 HA SER A 14 -4.552 3.920 5.980 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.176 4.841 5.432 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.987 6.238 4.752 1.00 0.00 H new ATOM 0 HG SER A 14 -2.447 6.539 6.988 1.00 0.00 H new ATOM 205 N GLY A 15 -6.052 5.567 3.659 1.00 0.00 N ATOM 206 CA GLY A 15 -7.228 6.398 3.342 1.00 0.00 C ATOM 207 C GLY A 15 -8.152 5.808 2.274 1.00 0.00 C ATOM 208 O GLY A 15 -9.273 5.411 2.590 1.00 0.00 O ATOM 0 H GLY A 15 -5.645 5.107 2.845 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.803 6.556 4.255 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.886 7.377 3.008 1.00 0.00 H new ATOM 212 N ALA A 16 -7.678 5.684 1.029 1.00 0.00 N ATOM 213 CA ALA A 16 -8.451 5.109 -0.079 1.00 0.00 C ATOM 214 C ALA A 16 -8.829 3.622 0.110 1.00 0.00 C ATOM 215 O ALA A 16 -9.700 3.123 -0.603 1.00 0.00 O ATOM 216 CB ALA A 16 -7.697 5.332 -1.391 1.00 0.00 C ATOM 0 H ALA A 16 -6.740 5.982 0.760 1.00 0.00 H new ATOM 0 HA ALA A 16 -9.407 5.633 -0.103 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -8.268 4.906 -2.216 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -7.563 6.401 -1.556 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.722 4.848 -1.337 1.00 0.00 H new ATOM 222 N ARG A 17 -8.242 2.932 1.102 1.00 0.00 N ATOM 223 CA ARG A 17 -8.629 1.604 1.600 1.00 0.00 C ATOM 224 C ARG A 17 -10.143 1.334 1.581 1.00 0.00 C ATOM 225 O ARG A 17 -10.547 0.270 1.115 1.00 0.00 O ATOM 226 CB ARG A 17 -8.051 1.344 3.006 1.00 0.00 C ATOM 227 CG ARG A 17 -8.226 2.491 4.018 1.00 0.00 C ATOM 228 CD ARG A 17 -7.879 2.043 5.442 1.00 0.00 C ATOM 229 NE ARG A 17 -7.479 3.187 6.279 1.00 0.00 N ATOM 230 CZ ARG A 17 -6.894 3.131 7.469 1.00 0.00 C ATOM 231 NH1 ARG A 17 -6.740 2.005 8.126 1.00 0.00 N ATOM 232 NH2 ARG A 17 -6.438 4.231 8.020 1.00 0.00 N ATOM 0 H ARG A 17 -7.439 3.309 1.606 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.192 0.899 0.893 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -8.521 0.449 3.413 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.987 1.129 2.908 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.589 3.328 3.734 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -9.255 2.849 3.989 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.740 1.546 5.889 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.070 1.313 5.409 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.671 4.117 5.906 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.076 1.130 7.724 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.285 2.005 9.039 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.534 5.123 7.534 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.987 4.195 8.934 1.00 0.00 H new ATOM 246 N THR A 18 -10.970 2.310 1.979 1.00 0.00 N ATOM 247 CA THR A 18 -12.444 2.252 1.977 1.00 0.00 C ATOM 248 C THR A 18 -13.061 1.894 0.612 1.00 0.00 C ATOM 249 O THR A 18 -14.183 1.402 0.554 1.00 0.00 O ATOM 250 CB THR A 18 -13.000 3.614 2.443 1.00 0.00 C ATOM 251 OG1 THR A 18 -12.282 4.073 3.567 1.00 0.00 O ATOM 252 CG2 THR A 18 -14.481 3.590 2.828 1.00 0.00 C ATOM 0 H THR A 18 -10.618 3.202 2.327 1.00 0.00 H new ATOM 0 HA THR A 18 -12.722 1.447 2.657 1.00 0.00 H new ATOM 0 HB THR A 18 -12.887 4.274 1.583 1.00 0.00 H new ATOM 0 HG1 THR A 18 -12.641 4.938 3.854 1.00 0.00 H new ATOM 0 HG21 THR A 18 -14.791 4.586 3.143 1.00 0.00 H new ATOM 0 HG22 THR A 18 -15.075 3.280 1.969 1.00 0.00 H new ATOM 0 HG23 THR A 18 -14.633 2.887 3.647 1.00 0.00 H new ATOM 260 N PHE A 19 -12.310 2.087 -0.480 1.00 0.00 N ATOM 261 CA PHE A 19 -12.711 1.801 -1.860 1.00 0.00 C ATOM 262 C PHE A 19 -11.721 0.848 -2.562 1.00 0.00 C ATOM 263 O PHE A 19 -11.710 0.766 -3.789 1.00 0.00 O ATOM 264 CB PHE A 19 -12.856 3.133 -2.612 1.00 0.00 C ATOM 265 CG PHE A 19 -13.778 4.124 -1.928 1.00 0.00 C ATOM 266 CD1 PHE A 19 -15.171 3.923 -1.960 1.00 0.00 C ATOM 267 CD2 PHE A 19 -13.246 5.221 -1.223 1.00 0.00 C ATOM 268 CE1 PHE A 19 -16.029 4.817 -1.295 1.00 0.00 C ATOM 269 CE2 PHE A 19 -14.105 6.114 -0.559 1.00 0.00 C ATOM 270 CZ PHE A 19 -15.496 5.912 -0.594 1.00 0.00 C ATOM 0 H PHE A 19 -11.364 2.464 -0.421 1.00 0.00 H new ATOM 0 HA PHE A 19 -13.669 1.282 -1.857 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -11.871 3.585 -2.724 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -13.232 2.934 -3.616 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -15.582 3.080 -2.496 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -12.178 5.376 -1.192 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -17.097 4.662 -1.323 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -13.696 6.956 -0.021 1.00 0.00 H new ATOM 0 HZ PHE A 19 -16.155 6.598 -0.082 1.00 0.00 H new ATOM 280 N ARG A 20 -10.871 0.161 -1.785 1.00 0.00 N ATOM 281 CA ARG A 20 -9.856 -0.794 -2.252 1.00 0.00 C ATOM 282 C ARG A 20 -9.958 -2.099 -1.443 1.00 0.00 C ATOM 283 O ARG A 20 -10.359 -3.121 -1.985 1.00 0.00 O ATOM 284 CB ARG A 20 -8.428 -0.200 -2.106 1.00 0.00 C ATOM 285 CG ARG A 20 -7.856 0.637 -3.262 1.00 0.00 C ATOM 286 CD ARG A 20 -8.793 1.748 -3.737 1.00 0.00 C ATOM 287 NE ARG A 20 -8.082 2.865 -4.365 1.00 0.00 N ATOM 288 CZ ARG A 20 -8.640 3.848 -5.055 1.00 0.00 C ATOM 289 NH1 ARG A 20 -9.913 3.815 -5.396 1.00 0.00 N ATOM 290 NH2 ARG A 20 -7.927 4.892 -5.400 1.00 0.00 N ATOM 0 H ARG A 20 -10.872 0.260 -0.770 1.00 0.00 H new ATOM 0 HA ARG A 20 -10.039 -1.001 -3.306 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.418 0.422 -1.211 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.742 -1.028 -1.926 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.912 1.080 -2.946 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.633 -0.022 -4.101 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.508 1.334 -4.448 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.366 2.120 -2.888 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.068 2.887 -4.261 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.492 3.019 -5.128 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.319 4.585 -5.928 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -6.943 4.947 -5.137 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.356 5.650 -5.931 1.00 0.00 H new ATOM 304 N LEU A 21 -9.582 -2.052 -0.156 1.00 0.00 N ATOM 305 CA LEU A 21 -9.359 -3.117 0.839 1.00 0.00 C ATOM 306 C LEU A 21 -8.779 -4.499 0.430 1.00 0.00 C ATOM 307 O LEU A 21 -8.405 -5.252 1.325 1.00 0.00 O ATOM 308 CB LEU A 21 -10.570 -3.201 1.788 1.00 0.00 C ATOM 309 CG LEU A 21 -11.939 -3.531 1.163 1.00 0.00 C ATOM 310 CD1 LEU A 21 -12.003 -4.939 0.568 1.00 0.00 C ATOM 311 CD2 LEU A 21 -13.009 -3.415 2.250 1.00 0.00 C ATOM 0 H LEU A 21 -9.403 -1.143 0.270 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.463 -2.765 1.351 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -10.354 -3.956 2.544 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.658 -2.247 2.307 1.00 0.00 H new ATOM 0 HG LEU A 21 -12.104 -2.825 0.349 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -12.992 -5.110 0.144 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -11.251 -5.038 -0.214 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -11.812 -5.674 1.350 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -13.986 -3.645 1.825 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.788 -4.117 3.054 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.016 -2.400 2.647 1.00 0.00 H new ATOM 323 N ALA A 22 -8.611 -4.822 -0.857 1.00 0.00 N ATOM 324 CA ALA A 22 -7.951 -6.046 -1.324 1.00 0.00 C ATOM 325 C ALA A 22 -6.981 -5.841 -2.510 1.00 0.00 C ATOM 326 O ALA A 22 -5.821 -6.220 -2.341 1.00 0.00 O ATOM 327 CB ALA A 22 -8.998 -7.138 -1.592 1.00 0.00 C ATOM 0 H ALA A 22 -8.937 -4.227 -1.619 1.00 0.00 H new ATOM 0 HA ALA A 22 -7.298 -6.378 -0.517 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.499 -8.043 -1.938 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -9.543 -7.353 -0.673 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -9.696 -6.794 -2.355 1.00 0.00 H new ATOM 333 N PRO A 23 -7.338 -5.193 -3.650 1.00 0.00 N ATOM 334 CA PRO A 23 -6.425 -5.003 -4.793 1.00 0.00 C ATOM 335 C PRO A 23 -5.105 -4.301 -4.455 1.00 0.00 C ATOM 336 O PRO A 23 -4.107 -4.521 -5.133 1.00 0.00 O ATOM 337 CB PRO A 23 -7.205 -4.197 -5.841 1.00 0.00 C ATOM 338 CG PRO A 23 -8.662 -4.496 -5.505 1.00 0.00 C ATOM 339 CD PRO A 23 -8.620 -4.594 -3.984 1.00 0.00 C ATOM 0 HA PRO A 23 -6.119 -5.986 -5.153 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -6.987 -3.131 -5.772 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.955 -4.508 -6.855 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.330 -3.705 -5.845 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -9.005 -5.423 -5.965 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -8.720 -3.609 -3.528 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -9.443 -5.203 -3.611 1.00 0.00 H new ATOM 347 N ALA A 24 -5.108 -3.485 -3.393 1.00 0.00 N ATOM 348 CA ALA A 24 -3.934 -2.782 -2.882 1.00 0.00 C ATOM 349 C ALA A 24 -3.357 -3.407 -1.594 1.00 0.00 C ATOM 350 O ALA A 24 -2.211 -3.139 -1.250 1.00 0.00 O ATOM 351 CB ALA A 24 -4.297 -1.305 -2.691 1.00 0.00 C ATOM 0 H ALA A 24 -5.952 -3.293 -2.854 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.132 -2.875 -3.615 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.431 -0.764 -2.309 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -4.599 -0.878 -3.647 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -5.119 -1.221 -1.980 1.00 0.00 H new ATOM 357 N GLN A 25 -4.055 -4.323 -0.900 1.00 0.00 N ATOM 358 CA GLN A 25 -3.494 -5.031 0.274 1.00 0.00 C ATOM 359 C GLN A 25 -2.558 -6.190 -0.135 1.00 0.00 C ATOM 360 O GLN A 25 -2.560 -7.268 0.458 1.00 0.00 O ATOM 361 CB GLN A 25 -4.590 -5.450 1.272 1.00 0.00 C ATOM 362 CG GLN A 25 -5.215 -4.219 1.952 1.00 0.00 C ATOM 363 CD GLN A 25 -5.932 -4.545 3.253 1.00 0.00 C ATOM 364 OE1 GLN A 25 -5.605 -5.480 3.967 1.00 0.00 O ATOM 365 NE2 GLN A 25 -6.900 -3.732 3.632 1.00 0.00 N ATOM 0 H GLN A 25 -5.011 -4.594 -1.129 1.00 0.00 H new ATOM 0 HA GLN A 25 -2.862 -4.321 0.808 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.364 -6.015 0.752 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.166 -6.111 2.028 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -4.432 -3.487 2.151 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -5.920 -3.753 1.264 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -7.173 -2.951 3.035 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -7.375 -3.885 4.522 1.00 0.00 H new ATOM 374 N TRP A 26 -1.759 -5.930 -1.174 1.00 0.00 N ATOM 375 CA TRP A 26 -0.907 -6.874 -1.898 1.00 0.00 C ATOM 376 C TRP A 26 0.400 -6.188 -2.370 1.00 0.00 C ATOM 377 O TRP A 26 0.957 -6.496 -3.423 1.00 0.00 O ATOM 378 CB TRP A 26 -1.724 -7.467 -3.055 1.00 0.00 C ATOM 379 CG TRP A 26 -1.164 -8.731 -3.628 1.00 0.00 C ATOM 380 CD1 TRP A 26 -0.473 -8.838 -4.783 1.00 0.00 C ATOM 381 CD2 TRP A 26 -1.188 -10.074 -3.053 1.00 0.00 C ATOM 382 NE1 TRP A 26 -0.070 -10.143 -4.969 1.00 0.00 N ATOM 383 CE2 TRP A 26 -0.480 -10.951 -3.929 1.00 0.00 C ATOM 384 CE3 TRP A 26 -1.721 -10.634 -1.872 1.00 0.00 C ATOM 385 CZ2 TRP A 26 -0.316 -12.317 -3.653 1.00 0.00 C ATOM 386 CZ3 TRP A 26 -1.563 -12.004 -1.585 1.00 0.00 C ATOM 387 CH2 TRP A 26 -0.863 -12.844 -2.471 1.00 0.00 C ATOM 0 H TRP A 26 -1.687 -4.987 -1.557 1.00 0.00 H new ATOM 0 HA TRP A 26 -0.593 -7.688 -1.245 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -2.738 -7.660 -2.705 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -1.797 -6.724 -3.849 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -0.267 -8.022 -5.460 1.00 0.00 H new ATOM 0 HE1 TRP A 26 0.464 -10.470 -5.774 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -2.257 -10.003 -1.179 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 0.223 -12.954 -4.339 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -1.982 -12.413 -0.678 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -0.746 -13.893 -2.242 1.00 0.00 H new ATOM 398 N SER A 27 0.835 -5.165 -1.621 1.00 0.00 N ATOM 399 CA SER A 27 1.928 -4.260 -1.992 1.00 0.00 C ATOM 400 C SER A 27 2.876 -3.988 -0.808 1.00 0.00 C ATOM 401 O SER A 27 3.955 -4.566 -0.723 1.00 0.00 O ATOM 402 CB SER A 27 1.328 -2.960 -2.559 1.00 0.00 C ATOM 403 OG SER A 27 0.565 -2.283 -1.574 1.00 0.00 O ATOM 0 H SER A 27 0.424 -4.939 -0.715 1.00 0.00 H new ATOM 0 HA SER A 27 2.539 -4.735 -2.760 1.00 0.00 H new ATOM 0 HB2 SER A 27 2.128 -2.311 -2.915 1.00 0.00 H new ATOM 0 HB3 SER A 27 0.698 -3.190 -3.418 1.00 0.00 H new ATOM 0 HG SER A 27 -0.236 -1.899 -1.988 1.00 0.00 H new ATOM 409 N CYS A 28 2.465 -3.164 0.156 1.00 0.00 N ATOM 410 CA CYS A 28 3.290 -2.689 1.270 1.00 0.00 C ATOM 411 C CYS A 28 3.984 -3.836 2.027 1.00 0.00 C ATOM 412 O CYS A 28 5.190 -3.819 2.268 1.00 0.00 O ATOM 413 CB CYS A 28 2.361 -1.882 2.181 1.00 0.00 C ATOM 414 SG CYS A 28 3.173 -0.765 3.342 1.00 0.00 S ATOM 0 H CYS A 28 1.515 -2.795 0.185 1.00 0.00 H new ATOM 0 HA CYS A 28 4.108 -2.072 0.898 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.687 -1.297 1.555 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.744 -2.579 2.748 1.00 0.00 H new ATOM 419 N ARG A 29 3.207 -4.888 2.302 1.00 0.00 N ATOM 420 CA ARG A 29 3.617 -6.105 2.998 1.00 0.00 C ATOM 421 C ARG A 29 4.537 -7.056 2.201 1.00 0.00 C ATOM 422 O ARG A 29 4.883 -8.109 2.735 1.00 0.00 O ATOM 423 CB ARG A 29 2.341 -6.828 3.471 1.00 0.00 C ATOM 424 CG ARG A 29 1.531 -7.458 2.319 1.00 0.00 C ATOM 425 CD ARG A 29 0.158 -7.971 2.769 1.00 0.00 C ATOM 426 NE ARG A 29 0.290 -8.995 3.820 1.00 0.00 N ATOM 427 CZ ARG A 29 -0.536 -9.211 4.837 1.00 0.00 C ATOM 428 NH1 ARG A 29 -1.673 -8.562 4.974 1.00 0.00 N ATOM 429 NH2 ARG A 29 -0.222 -10.097 5.756 1.00 0.00 N ATOM 0 H ARG A 29 2.224 -4.912 2.030 1.00 0.00 H new ATOM 0 HA ARG A 29 4.244 -5.798 3.835 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.616 -7.608 4.181 1.00 0.00 H new ATOM 0 HB3 ARG A 29 1.708 -6.120 4.005 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.397 -6.719 1.529 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.099 -8.283 1.890 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.440 -7.139 3.141 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -0.375 -8.389 1.915 1.00 0.00 H new ATOM 0 HE ARG A 29 1.105 -9.605 3.760 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.948 -7.863 4.284 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.279 -8.758 5.770 1.00 0.00 H new ATOM 0 HH21 ARG A 29 0.654 -10.616 5.686 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -0.854 -10.266 6.539 1.00 0.00 H new ATOM 443 N GLU A 30 4.915 -6.733 0.950 1.00 0.00 N ATOM 444 CA GLU A 30 5.652 -7.664 0.065 1.00 0.00 C ATOM 445 C GLU A 30 6.562 -7.018 -0.986 1.00 0.00 C ATOM 446 O GLU A 30 7.662 -7.516 -1.196 1.00 0.00 O ATOM 447 CB GLU A 30 4.675 -8.659 -0.587 1.00 0.00 C ATOM 448 CG GLU A 30 3.568 -8.020 -1.433 1.00 0.00 C ATOM 449 CD GLU A 30 2.351 -8.928 -1.435 1.00 0.00 C ATOM 450 OE1 GLU A 30 2.350 -9.887 -2.234 1.00 0.00 O ATOM 451 OE2 GLU A 30 1.460 -8.658 -0.600 1.00 0.00 O ATOM 0 H GLU A 30 4.721 -5.827 0.524 1.00 0.00 H new ATOM 0 HA GLU A 30 6.347 -8.184 0.724 1.00 0.00 H new ATOM 0 HB2 GLU A 30 5.243 -9.343 -1.217 1.00 0.00 H new ATOM 0 HB3 GLU A 30 4.212 -9.258 0.198 1.00 0.00 H new ATOM 0 HG2 GLU A 30 3.306 -7.042 -1.030 1.00 0.00 H new ATOM 0 HG3 GLU A 30 3.919 -7.861 -2.453 1.00 0.00 H new ATOM 458 N THR A 31 6.201 -5.860 -1.548 1.00 0.00 N ATOM 459 CA THR A 31 7.095 -5.027 -2.375 1.00 0.00 C ATOM 460 C THR A 31 8.322 -4.551 -1.579 1.00 0.00 C ATOM 461 O THR A 31 9.392 -4.350 -2.150 1.00 0.00 O ATOM 462 CB THR A 31 6.347 -3.795 -2.929 1.00 0.00 C ATOM 463 OG1 THR A 31 5.142 -4.172 -3.550 1.00 0.00 O ATOM 464 CG2 THR A 31 7.136 -3.009 -3.979 1.00 0.00 C ATOM 0 H THR A 31 5.267 -5.465 -1.443 1.00 0.00 H new ATOM 0 HA THR A 31 7.432 -5.652 -3.203 1.00 0.00 H new ATOM 0 HB THR A 31 6.184 -3.166 -2.054 1.00 0.00 H new ATOM 0 HG1 THR A 31 4.686 -3.374 -3.891 1.00 0.00 H new ATOM 0 HG21 THR A 31 6.543 -2.160 -4.319 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.067 -2.650 -3.541 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.360 -3.657 -4.826 1.00 0.00 H new ATOM 472 N PHE A 32 8.171 -4.401 -0.253 1.00 0.00 N ATOM 473 CA PHE A 32 9.275 -4.138 0.679 1.00 0.00 C ATOM 474 C PHE A 32 9.131 -4.819 2.054 1.00 0.00 C ATOM 475 O PHE A 32 9.958 -4.584 2.928 1.00 0.00 O ATOM 476 CB PHE A 32 9.491 -2.626 0.814 1.00 0.00 C ATOM 477 CG PHE A 32 8.390 -1.847 1.510 1.00 0.00 C ATOM 478 CD1 PHE A 32 7.260 -1.409 0.791 1.00 0.00 C ATOM 479 CD2 PHE A 32 8.532 -1.490 2.865 1.00 0.00 C ATOM 480 CE1 PHE A 32 6.311 -0.575 1.408 1.00 0.00 C ATOM 481 CE2 PHE A 32 7.581 -0.658 3.480 1.00 0.00 C ATOM 482 CZ PHE A 32 6.480 -0.187 2.747 1.00 0.00 C ATOM 0 H PHE A 32 7.263 -4.460 0.207 1.00 0.00 H new ATOM 0 HA PHE A 32 10.162 -4.598 0.244 1.00 0.00 H new ATOM 0 HB2 PHE A 32 10.422 -2.461 1.357 1.00 0.00 H new ATOM 0 HB3 PHE A 32 9.626 -2.210 -0.184 1.00 0.00 H new ATOM 0 HD1 PHE A 32 7.123 -1.714 -0.236 1.00 0.00 H new ATOM 0 HD2 PHE A 32 9.374 -1.857 3.433 1.00 0.00 H new ATOM 0 HE1 PHE A 32 5.451 -0.232 0.852 1.00 0.00 H new ATOM 0 HE2 PHE A 32 7.697 -0.381 4.517 1.00 0.00 H new ATOM 0 HZ PHE A 32 5.763 0.473 3.213 1.00 0.00 H new ATOM 492 N GLN A 33 8.134 -5.700 2.234 1.00 0.00 N ATOM 493 CA GLN A 33 7.899 -6.477 3.468 1.00 0.00 C ATOM 494 C GLN A 33 7.508 -5.628 4.703 1.00 0.00 C ATOM 495 O GLN A 33 7.756 -6.049 5.832 1.00 0.00 O ATOM 496 CB GLN A 33 9.055 -7.463 3.744 1.00 0.00 C ATOM 497 CG GLN A 33 9.359 -8.378 2.546 1.00 0.00 C ATOM 498 CD GLN A 33 10.532 -9.292 2.833 1.00 0.00 C ATOM 499 OE1 GLN A 33 10.376 -10.482 3.056 1.00 0.00 O ATOM 500 NE2 GLN A 33 11.739 -8.757 2.833 1.00 0.00 N ATOM 0 H GLN A 33 7.448 -5.899 1.506 1.00 0.00 H new ATOM 0 HA GLN A 33 7.006 -7.071 3.276 1.00 0.00 H new ATOM 0 HB2 GLN A 33 9.952 -6.900 4.002 1.00 0.00 H new ATOM 0 HB3 GLN A 33 8.804 -8.077 4.609 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.479 -8.976 2.310 1.00 0.00 H new ATOM 0 HG3 GLN A 33 9.576 -7.770 1.668 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.855 -7.761 2.645 1.00 0.00 H new ATOM 0 HE22 GLN A 33 12.555 -9.339 3.021 1.00 0.00 H new ATOM 509 N ALA A 34 6.830 -4.494 4.464 1.00 0.00 N ATOM 510 CA ALA A 34 6.375 -3.487 5.436 1.00 0.00 C ATOM 511 C ALA A 34 7.487 -2.685 6.146 1.00 0.00 C ATOM 512 O ALA A 34 8.685 -2.972 5.933 1.00 0.00 O ATOM 513 CB ALA A 34 5.368 -4.102 6.420 1.00 0.00 C ATOM 514 OXT ALA A 34 7.101 -1.729 6.856 1.00 0.00 O ATOM 0 H ALA A 34 6.565 -4.238 3.513 1.00 0.00 H new ATOM 0 HA ALA A 34 5.870 -2.725 4.843 1.00 0.00 H new ATOM 0 HB1 ALA A 34 5.043 -3.342 7.131 1.00 0.00 H new ATOM 0 HB2 ALA A 34 4.505 -4.477 5.870 1.00 0.00 H new ATOM 0 HB3 ALA A 34 5.841 -4.924 6.958 1.00 0.00 H new