USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 246 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 180:sc= 1.05 USER MOD Set 1.2: A 8 THR OG1 : rot 86:sc= 1.26 USER MOD Single : A 1 GLY N :NH3+ -133:sc= 0.0339 (180deg=0) 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= 0.0184 USER MOD Single : A 25 GLN : amide:sc= -0.135 K(o=-0.13,f=-1) USER MOD Single : A 27 SER OG : rot 80:sc= 1.05 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 1 N GLY A 1 4.080 11.939 0.004 1.00 0.00 N ATOM 2 CA GLY A 1 4.062 10.475 0.159 1.00 0.00 C ATOM 3 C GLY A 1 5.303 9.853 -0.453 1.00 0.00 C ATOM 4 O GLY A 1 6.372 10.444 -0.369 1.00 0.00 O ATOM 0 H1 GLY A 1 3.837 12.387 0.910 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.029 12.245 -0.290 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.386 12.220 -0.718 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.004 10.217 1.217 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.172 10.065 -0.318 1.00 0.00 H new ATOM 10 N SER A 2 5.138 8.698 -1.094 1.00 0.00 N ATOM 11 CA SER A 2 6.060 8.121 -2.081 1.00 0.00 C ATOM 12 C SER A 2 7.520 7.887 -1.641 1.00 0.00 C ATOM 13 O SER A 2 8.418 7.929 -2.481 1.00 0.00 O ATOM 14 CB SER A 2 5.971 8.896 -3.411 1.00 0.00 C ATOM 15 OG SER A 2 4.629 9.081 -3.830 1.00 0.00 O ATOM 0 H SER A 2 4.321 8.108 -0.935 1.00 0.00 H new ATOM 0 HA SER A 2 5.702 7.100 -2.211 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.452 9.867 -3.297 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.520 8.356 -4.182 1.00 0.00 H new ATOM 0 HG SER A 2 4.616 9.577 -4.675 1.00 0.00 H new ATOM 21 N TYR A 3 7.758 7.590 -0.352 1.00 0.00 N ATOM 22 CA TYR A 3 9.051 7.149 0.212 1.00 0.00 C ATOM 23 C TYR A 3 9.787 6.163 -0.716 1.00 0.00 C ATOM 24 O TYR A 3 9.367 5.010 -0.831 1.00 0.00 O ATOM 25 CB TYR A 3 8.819 6.524 1.599 1.00 0.00 C ATOM 26 CG TYR A 3 10.073 6.033 2.302 1.00 0.00 C ATOM 27 CD1 TYR A 3 10.800 6.899 3.142 1.00 0.00 C ATOM 28 CD2 TYR A 3 10.506 4.702 2.135 1.00 0.00 C ATOM 29 CE1 TYR A 3 11.951 6.437 3.807 1.00 0.00 C ATOM 30 CE2 TYR A 3 11.660 4.245 2.794 1.00 0.00 C ATOM 31 CZ TYR A 3 12.382 5.111 3.630 1.00 0.00 C ATOM 32 OH TYR A 3 13.496 4.659 4.269 1.00 0.00 O ATOM 0 H TYR A 3 7.027 7.652 0.356 1.00 0.00 H new ATOM 0 HA TYR A 3 9.693 8.025 0.309 1.00 0.00 H new ATOM 0 HB2 TYR A 3 8.329 7.261 2.235 1.00 0.00 H new ATOM 0 HB3 TYR A 3 8.129 5.687 1.492 1.00 0.00 H new ATOM 0 HD1 TYR A 3 10.473 7.920 3.276 1.00 0.00 H new ATOM 0 HD2 TYR A 3 9.949 4.031 1.498 1.00 0.00 H new ATOM 0 HE1 TYR A 3 12.504 7.102 4.454 1.00 0.00 H new ATOM 0 HE2 TYR A 3 11.992 3.226 2.657 1.00 0.00 H new ATOM 0 HH TYR A 3 13.649 3.720 4.035 1.00 0.00 H new ATOM 42 N ASP A 4 10.823 6.655 -1.415 1.00 0.00 N ATOM 43 CA ASP A 4 11.550 6.013 -2.528 1.00 0.00 C ATOM 44 C ASP A 4 10.678 5.122 -3.442 1.00 0.00 C ATOM 45 O ASP A 4 11.040 4.006 -3.797 1.00 0.00 O ATOM 46 CB ASP A 4 12.833 5.339 -1.995 1.00 0.00 C ATOM 47 CG ASP A 4 13.830 4.941 -3.098 1.00 0.00 C ATOM 48 OD1 ASP A 4 13.983 5.736 -4.054 1.00 0.00 O ATOM 49 OD2 ASP A 4 14.465 3.873 -2.944 1.00 0.00 O ATOM 0 H ASP A 4 11.203 7.578 -1.204 1.00 0.00 H new ATOM 0 HA ASP A 4 11.857 6.799 -3.218 1.00 0.00 H new ATOM 0 HB2 ASP A 4 13.327 6.018 -1.300 1.00 0.00 H new ATOM 0 HB3 ASP A 4 12.557 4.449 -1.430 1.00 0.00 H new ATOM 54 N ALA A 5 9.474 5.612 -3.764 1.00 0.00 N ATOM 55 CA ALA A 5 8.407 4.918 -4.498 1.00 0.00 C ATOM 56 C ALA A 5 7.879 3.598 -3.879 1.00 0.00 C ATOM 57 O ALA A 5 7.058 2.930 -4.502 1.00 0.00 O ATOM 58 CB ALA A 5 8.815 4.760 -5.970 1.00 0.00 C ATOM 0 H ALA A 5 9.202 6.560 -3.504 1.00 0.00 H new ATOM 0 HA ALA A 5 7.533 5.564 -4.418 1.00 0.00 H new ATOM 0 HB1 ALA A 5 8.023 4.245 -6.514 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.977 5.744 -6.410 1.00 0.00 H new ATOM 0 HB3 ALA A 5 9.735 4.179 -6.032 1.00 0.00 H new ATOM 64 N TYR A 6 8.262 3.240 -2.645 1.00 0.00 N ATOM 65 CA TYR A 6 7.726 2.073 -1.929 1.00 0.00 C ATOM 66 C TYR A 6 6.368 2.386 -1.284 1.00 0.00 C ATOM 67 O TYR A 6 5.357 1.776 -1.633 1.00 0.00 O ATOM 68 CB TYR A 6 8.727 1.607 -0.862 1.00 0.00 C ATOM 69 CG TYR A 6 9.991 0.992 -1.421 1.00 0.00 C ATOM 70 CD1 TYR A 6 10.025 -0.369 -1.783 1.00 0.00 C ATOM 71 CD2 TYR A 6 11.135 1.788 -1.592 1.00 0.00 C ATOM 72 CE1 TYR A 6 11.198 -0.924 -2.327 1.00 0.00 C ATOM 73 CE2 TYR A 6 12.302 1.238 -2.149 1.00 0.00 C ATOM 74 CZ TYR A 6 12.331 -0.116 -2.521 1.00 0.00 C ATOM 75 OH TYR A 6 13.459 -0.639 -3.075 1.00 0.00 O ATOM 0 H TYR A 6 8.960 3.758 -2.110 1.00 0.00 H new ATOM 0 HA TYR A 6 7.574 1.273 -2.653 1.00 0.00 H new ATOM 0 HB2 TYR A 6 8.997 2.458 -0.237 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.238 0.879 -0.215 1.00 0.00 H new ATOM 0 HD1 TYR A 6 9.150 -0.987 -1.643 1.00 0.00 H new ATOM 0 HD2 TYR A 6 11.118 2.826 -1.295 1.00 0.00 H new ATOM 0 HE1 TYR A 6 11.227 -1.970 -2.595 1.00 0.00 H new ATOM 0 HE2 TYR A 6 13.176 1.856 -2.291 1.00 0.00 H new ATOM 0 HH TYR A 6 14.146 0.057 -3.138 1.00 0.00 H new ATOM 85 N ARG A 7 6.303 3.381 -0.385 1.00 0.00 N ATOM 86 CA ARG A 7 5.048 3.692 0.326 1.00 0.00 C ATOM 87 C ARG A 7 4.025 4.458 -0.540 1.00 0.00 C ATOM 88 O ARG A 7 2.903 4.687 -0.093 1.00 0.00 O ATOM 89 CB ARG A 7 5.311 4.266 1.740 1.00 0.00 C ATOM 90 CG ARG A 7 5.297 5.790 1.980 1.00 0.00 C ATOM 91 CD ARG A 7 3.942 6.527 1.994 1.00 0.00 C ATOM 92 NE ARG A 7 2.832 5.765 2.600 1.00 0.00 N ATOM 93 CZ ARG A 7 2.539 5.629 3.890 1.00 0.00 C ATOM 94 NH1 ARG A 7 3.306 6.149 4.823 1.00 0.00 N ATOM 95 NH2 ARG A 7 1.476 4.959 4.287 1.00 0.00 N ATOM 0 H ARG A 7 7.091 3.978 -0.134 1.00 0.00 H new ATOM 0 HA ARG A 7 4.534 2.749 0.512 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.570 3.828 2.408 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.286 3.898 2.061 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.785 5.978 2.936 1.00 0.00 H new ATOM 0 HG3 ARG A 7 5.916 6.251 1.210 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.060 7.465 2.536 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.672 6.783 0.969 1.00 0.00 H new ATOM 0 HE ARG A 7 2.213 5.283 1.948 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.144 6.669 4.563 1.00 0.00 H new ATOM 0 HH12 ARG A 7 3.063 6.033 5.807 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.857 4.531 3.599 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.273 4.869 5.282 1.00 0.00 H new ATOM 109 N THR A 8 4.382 4.782 -1.794 1.00 0.00 N ATOM 110 CA THR A 8 3.473 5.378 -2.790 1.00 0.00 C ATOM 111 C THR A 8 2.214 4.538 -3.042 1.00 0.00 C ATOM 112 O THR A 8 1.178 5.088 -3.405 1.00 0.00 O ATOM 113 CB THR A 8 4.205 5.664 -4.118 1.00 0.00 C ATOM 114 OG1 THR A 8 3.605 6.776 -4.747 1.00 0.00 O ATOM 115 CG2 THR A 8 4.256 4.502 -5.114 1.00 0.00 C ATOM 0 H THR A 8 5.326 4.635 -2.151 1.00 0.00 H new ATOM 0 HA THR A 8 3.140 6.322 -2.360 1.00 0.00 H new ATOM 0 HB THR A 8 5.241 5.851 -3.836 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.007 7.602 -4.405 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.793 4.814 -6.010 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.770 3.655 -4.659 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.241 4.208 -5.383 1.00 0.00 H new ATOM 123 N ASP A 9 2.313 3.218 -2.832 1.00 0.00 N ATOM 124 CA ASP A 9 1.187 2.295 -2.670 1.00 0.00 C ATOM 125 C ASP A 9 0.532 2.498 -1.298 1.00 0.00 C ATOM 126 O ASP A 9 -0.625 2.896 -1.188 1.00 0.00 O ATOM 127 CB ASP A 9 1.753 0.867 -2.822 1.00 0.00 C ATOM 128 CG ASP A 9 0.829 -0.263 -2.350 1.00 0.00 C ATOM 129 OD1 ASP A 9 0.050 -0.772 -3.184 1.00 0.00 O ATOM 130 OD2 ASP A 9 1.006 -0.709 -1.194 1.00 0.00 O ATOM 0 H ASP A 9 3.216 2.748 -2.768 1.00 0.00 H new ATOM 0 HA ASP A 9 0.414 2.473 -3.418 1.00 0.00 H new ATOM 0 HB2 ASP A 9 1.995 0.701 -3.872 1.00 0.00 H new ATOM 0 HB3 ASP A 9 2.688 0.804 -2.266 1.00 0.00 H new ATOM 135 N CYS A 10 1.319 2.283 -0.241 1.00 0.00 N ATOM 136 CA CYS A 10 0.892 2.233 1.157 1.00 0.00 C ATOM 137 C CYS A 10 0.148 3.468 1.700 1.00 0.00 C ATOM 138 O CYS A 10 -0.407 3.411 2.800 1.00 0.00 O ATOM 139 CB CYS A 10 2.111 1.942 2.039 1.00 0.00 C ATOM 140 SG CYS A 10 1.719 0.940 3.495 1.00 0.00 S ATOM 0 H CYS A 10 2.322 2.131 -0.344 1.00 0.00 H new ATOM 0 HA CYS A 10 0.148 1.438 1.191 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.866 1.427 1.445 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.550 2.886 2.363 1.00 0.00 H new ATOM 145 N GLU A 11 0.177 4.625 1.025 1.00 0.00 N ATOM 146 CA GLU A 11 -0.696 5.766 1.373 1.00 0.00 C ATOM 147 C GLU A 11 -2.166 5.575 0.959 1.00 0.00 C ATOM 148 O GLU A 11 -3.043 6.012 1.705 1.00 0.00 O ATOM 149 CB GLU A 11 -0.109 7.118 0.936 1.00 0.00 C ATOM 150 CG GLU A 11 0.299 7.268 -0.529 1.00 0.00 C ATOM 151 CD GLU A 11 1.365 8.352 -0.623 1.00 0.00 C ATOM 152 OE1 GLU A 11 1.020 9.547 -0.502 1.00 0.00 O ATOM 153 OE2 GLU A 11 2.551 7.980 -0.742 1.00 0.00 O ATOM 0 H GLU A 11 0.795 4.801 0.233 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.720 5.789 2.462 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.842 7.892 1.162 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.768 7.319 1.552 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.684 6.324 -0.914 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.565 7.532 -1.138 1.00 0.00 H new ATOM 160 N GLU A 12 -2.467 4.801 -0.100 1.00 0.00 N ATOM 161 CA GLU A 12 -3.839 4.297 -0.340 1.00 0.00 C ATOM 162 C GLU A 12 -4.261 3.331 0.761 1.00 0.00 C ATOM 163 O GLU A 12 -5.351 3.449 1.316 1.00 0.00 O ATOM 164 CB GLU A 12 -3.992 3.559 -1.685 1.00 0.00 C ATOM 165 CG GLU A 12 -4.110 4.495 -2.895 1.00 0.00 C ATOM 166 CD GLU A 12 -5.397 4.249 -3.678 1.00 0.00 C ATOM 167 OE1 GLU A 12 -5.720 3.077 -3.967 1.00 0.00 O ATOM 168 OE2 GLU A 12 -6.107 5.233 -3.973 1.00 0.00 O ATOM 0 H GLU A 12 -1.786 4.510 -0.801 1.00 0.00 H new ATOM 0 HA GLU A 12 -4.471 5.185 -0.354 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -3.134 2.902 -1.828 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -4.876 2.923 -1.641 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -4.082 5.531 -2.557 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -3.252 4.351 -3.551 1.00 0.00 H new ATOM 175 N LEU A 13 -3.373 2.405 1.129 1.00 0.00 N ATOM 176 CA LEU A 13 -3.645 1.387 2.149 1.00 0.00 C ATOM 177 C LEU A 13 -3.858 2.008 3.548 1.00 0.00 C ATOM 178 O LEU A 13 -4.530 1.410 4.384 1.00 0.00 O ATOM 179 CB LEU A 13 -2.524 0.333 2.175 1.00 0.00 C ATOM 180 CG LEU A 13 -2.487 -0.629 0.967 1.00 0.00 C ATOM 181 CD1 LEU A 13 -2.285 0.069 -0.376 1.00 0.00 C ATOM 182 CD2 LEU A 13 -1.321 -1.596 1.155 1.00 0.00 C ATOM 0 H LEU A 13 -2.438 2.339 0.726 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.578 0.893 1.877 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.566 0.849 2.236 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.626 -0.258 3.085 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.457 -1.125 0.938 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.270 -0.674 -1.174 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.102 0.770 -0.548 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.339 0.610 -0.366 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.279 -2.284 0.311 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.388 -1.035 1.212 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.462 -2.161 2.076 1.00 0.00 H new ATOM 194 N SER A 14 -3.339 3.221 3.784 1.00 0.00 N ATOM 195 CA SER A 14 -3.605 4.021 4.985 1.00 0.00 C ATOM 196 C SER A 14 -4.999 4.693 4.992 1.00 0.00 C ATOM 197 O SER A 14 -5.619 4.795 6.058 1.00 0.00 O ATOM 198 CB SER A 14 -2.508 5.084 5.128 1.00 0.00 C ATOM 199 OG SER A 14 -2.626 5.751 6.370 1.00 0.00 O ATOM 0 H SER A 14 -2.708 3.683 3.129 1.00 0.00 H new ATOM 0 HA SER A 14 -3.600 3.336 5.833 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.527 4.616 5.051 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.582 5.804 4.313 1.00 0.00 H new ATOM 0 HG SER A 14 -1.919 6.425 6.448 1.00 0.00 H new ATOM 205 N GLY A 15 -5.541 5.084 3.825 1.00 0.00 N ATOM 206 CA GLY A 15 -6.780 5.878 3.720 1.00 0.00 C ATOM 207 C GLY A 15 -7.809 5.365 2.704 1.00 0.00 C ATOM 208 O GLY A 15 -8.912 4.986 3.097 1.00 0.00 O ATOM 0 H GLY A 15 -5.129 4.856 2.920 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.252 5.914 4.702 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.514 6.901 3.456 1.00 0.00 H new ATOM 212 N ALA A 16 -7.451 5.290 1.417 1.00 0.00 N ATOM 213 CA ALA A 16 -8.316 4.772 0.346 1.00 0.00 C ATOM 214 C ALA A 16 -8.718 3.290 0.516 1.00 0.00 C ATOM 215 O ALA A 16 -9.683 2.850 -0.112 1.00 0.00 O ATOM 216 CB ALA A 16 -7.630 4.988 -1.005 1.00 0.00 C ATOM 0 H ALA A 16 -6.536 5.593 1.083 1.00 0.00 H new ATOM 0 HA ALA A 16 -9.249 5.332 0.400 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -8.268 4.605 -1.802 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -7.456 6.053 -1.159 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.677 4.459 -1.018 1.00 0.00 H new ATOM 222 N ARG A 17 -8.032 2.537 1.390 1.00 0.00 N ATOM 223 CA ARG A 17 -8.374 1.173 1.829 1.00 0.00 C ATOM 224 C ARG A 17 -9.883 0.891 1.942 1.00 0.00 C ATOM 225 O ARG A 17 -10.322 -0.153 1.467 1.00 0.00 O ATOM 226 CB ARG A 17 -7.676 0.821 3.155 1.00 0.00 C ATOM 227 CG ARG A 17 -7.834 1.900 4.238 1.00 0.00 C ATOM 228 CD ARG A 17 -7.467 1.409 5.639 1.00 0.00 C ATOM 229 NE ARG A 17 -7.266 2.573 6.508 1.00 0.00 N ATOM 230 CZ ARG A 17 -8.148 3.181 7.286 1.00 0.00 C ATOM 231 NH1 ARG A 17 -9.312 2.653 7.604 1.00 0.00 N ATOM 232 NH2 ARG A 17 -7.835 4.370 7.738 1.00 0.00 N ATOM 0 H ARG A 17 -7.180 2.880 1.833 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.005 0.529 1.031 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -8.079 -0.120 3.530 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.615 0.660 2.966 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.207 2.754 3.984 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -8.866 2.252 4.243 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.259 0.773 6.036 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.561 0.804 5.602 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.324 2.965 6.514 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -9.569 1.733 7.246 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -9.956 3.164 8.208 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.941 4.792 7.487 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.486 4.874 8.341 1.00 0.00 H new ATOM 246 N THR A 18 -10.677 1.827 2.477 1.00 0.00 N ATOM 247 CA THR A 18 -12.141 1.731 2.631 1.00 0.00 C ATOM 248 C THR A 18 -12.890 1.458 1.313 1.00 0.00 C ATOM 249 O THR A 18 -13.999 0.933 1.333 1.00 0.00 O ATOM 250 CB THR A 18 -12.666 3.037 3.264 1.00 0.00 C ATOM 251 OG1 THR A 18 -11.840 3.430 4.339 1.00 0.00 O ATOM 252 CG2 THR A 18 -14.096 2.941 3.798 1.00 0.00 C ATOM 0 H THR A 18 -10.306 2.709 2.830 1.00 0.00 H new ATOM 0 HA THR A 18 -12.335 0.873 3.274 1.00 0.00 H new ATOM 0 HB THR A 18 -12.655 3.766 2.454 1.00 0.00 H new ATOM 0 HG1 THR A 18 -12.184 4.260 4.729 1.00 0.00 H new ATOM 0 HG21 THR A 18 -14.390 3.899 4.226 1.00 0.00 H new ATOM 0 HG22 THR A 18 -14.773 2.686 2.982 1.00 0.00 H new ATOM 0 HG23 THR A 18 -14.146 2.170 4.566 1.00 0.00 H new ATOM 260 N PHE A 19 -12.260 1.754 0.169 1.00 0.00 N ATOM 261 CA PHE A 19 -12.776 1.535 -1.184 1.00 0.00 C ATOM 262 C PHE A 19 -11.841 0.634 -2.018 1.00 0.00 C ATOM 263 O PHE A 19 -11.953 0.594 -3.242 1.00 0.00 O ATOM 264 CB PHE A 19 -12.997 2.901 -1.852 1.00 0.00 C ATOM 265 CG PHE A 19 -13.947 3.811 -1.091 1.00 0.00 C ATOM 266 CD1 PHE A 19 -15.337 3.683 -1.273 1.00 0.00 C ATOM 267 CD2 PHE A 19 -13.445 4.765 -0.184 1.00 0.00 C ATOM 268 CE1 PHE A 19 -16.221 4.509 -0.557 1.00 0.00 C ATOM 269 CE2 PHE A 19 -14.331 5.587 0.537 1.00 0.00 C ATOM 270 CZ PHE A 19 -15.718 5.460 0.348 1.00 0.00 C ATOM 0 H PHE A 19 -11.330 2.174 0.164 1.00 0.00 H new ATOM 0 HA PHE A 19 -13.726 1.004 -1.124 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -12.035 3.403 -1.958 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -13.387 2.744 -2.858 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -15.725 2.949 -1.964 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -12.379 4.866 -0.042 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -17.287 4.413 -0.702 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -13.945 6.315 1.235 1.00 0.00 H new ATOM 0 HZ PHE A 19 -16.398 6.093 0.898 1.00 0.00 H new ATOM 280 N ARG A 20 -10.901 -0.063 -1.360 1.00 0.00 N ATOM 281 CA ARG A 20 -9.927 -0.979 -1.963 1.00 0.00 C ATOM 282 C ARG A 20 -9.940 -2.316 -1.201 1.00 0.00 C ATOM 283 O ARG A 20 -10.463 -3.300 -1.711 1.00 0.00 O ATOM 284 CB ARG A 20 -8.499 -0.367 -1.943 1.00 0.00 C ATOM 285 CG ARG A 20 -8.062 0.533 -3.110 1.00 0.00 C ATOM 286 CD ARG A 20 -9.050 1.655 -3.421 1.00 0.00 C ATOM 287 NE ARG A 20 -8.428 2.784 -4.121 1.00 0.00 N ATOM 288 CZ ARG A 20 -9.074 3.717 -4.805 1.00 0.00 C ATOM 289 NH1 ARG A 20 -10.364 3.621 -5.065 1.00 0.00 N ATOM 290 NH2 ARG A 20 -8.433 4.779 -5.225 1.00 0.00 N ATOM 0 H ARG A 20 -10.797 0.001 -0.347 1.00 0.00 H new ATOM 0 HA ARG A 20 -10.206 -1.148 -3.003 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.401 0.212 -1.025 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.788 -1.191 -1.877 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.091 0.970 -2.877 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.930 -0.081 -4.001 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.862 1.259 -4.030 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.494 2.010 -2.491 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.412 2.857 -4.078 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.892 2.812 -4.737 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.834 4.356 -5.594 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.439 4.887 -5.025 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.928 5.499 -5.752 1.00 0.00 H new ATOM 304 N LEU A 21 -9.348 -2.349 0.000 1.00 0.00 N ATOM 305 CA LEU A 21 -8.999 -3.480 0.881 1.00 0.00 C ATOM 306 C LEU A 21 -8.512 -4.830 0.282 1.00 0.00 C ATOM 307 O LEU A 21 -8.063 -5.680 1.047 1.00 0.00 O ATOM 308 CB LEU A 21 -10.056 -3.620 1.994 1.00 0.00 C ATOM 309 CG LEU A 21 -11.513 -3.876 1.562 1.00 0.00 C ATOM 310 CD1 LEU A 21 -11.710 -5.247 0.910 1.00 0.00 C ATOM 311 CD2 LEU A 21 -12.411 -3.793 2.798 1.00 0.00 C ATOM 0 H LEU A 21 -9.065 -1.471 0.436 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.036 -3.176 1.292 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.750 -4.437 2.648 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.037 -2.709 2.592 1.00 0.00 H new ATOM 0 HG LEU A 21 -11.770 -3.120 0.820 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -12.756 -5.369 0.628 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -11.083 -5.321 0.021 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -11.432 -6.029 1.616 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -13.446 -3.972 2.508 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.102 -4.545 3.524 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -12.325 -2.802 3.244 1.00 0.00 H new ATOM 323 N ALA A 22 -8.499 -5.012 -1.044 1.00 0.00 N ATOM 324 CA ALA A 22 -7.871 -6.141 -1.737 1.00 0.00 C ATOM 325 C ALA A 22 -7.085 -5.742 -3.012 1.00 0.00 C ATOM 326 O ALA A 22 -5.903 -6.084 -3.060 1.00 0.00 O ATOM 327 CB ALA A 22 -8.911 -7.241 -1.995 1.00 0.00 C ATOM 0 H ALA A 22 -8.941 -4.354 -1.685 1.00 0.00 H new ATOM 0 HA ALA A 22 -7.104 -6.540 -1.073 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.437 -8.076 -2.510 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -9.320 -7.585 -1.045 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -9.716 -6.843 -2.613 1.00 0.00 H new ATOM 333 N PRO A 23 -7.617 -4.970 -3.996 1.00 0.00 N ATOM 334 CA PRO A 23 -6.893 -4.605 -5.229 1.00 0.00 C ATOM 335 C PRO A 23 -5.569 -3.857 -5.023 1.00 0.00 C ATOM 336 O PRO A 23 -4.710 -3.897 -5.897 1.00 0.00 O ATOM 337 CB PRO A 23 -7.855 -3.750 -6.064 1.00 0.00 C ATOM 338 CG PRO A 23 -9.230 -4.164 -5.555 1.00 0.00 C ATOM 339 CD PRO A 23 -8.956 -4.407 -4.074 1.00 0.00 C ATOM 0 HA PRO A 23 -6.597 -5.531 -5.723 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -7.676 -2.685 -5.917 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -7.745 -3.947 -7.130 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.975 -3.384 -5.710 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -9.598 -5.060 -6.055 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -9.021 -3.477 -3.508 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -9.691 -5.091 -3.649 1.00 0.00 H new ATOM 347 N ALA A 24 -5.411 -3.196 -3.870 1.00 0.00 N ATOM 348 CA ALA A 24 -4.185 -2.494 -3.478 1.00 0.00 C ATOM 349 C ALA A 24 -3.492 -3.125 -2.254 1.00 0.00 C ATOM 350 O ALA A 24 -2.317 -2.866 -2.016 1.00 0.00 O ATOM 351 CB ALA A 24 -4.520 -1.017 -3.235 1.00 0.00 C ATOM 0 H ALA A 24 -6.149 -3.134 -3.169 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.466 -2.583 -4.292 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.616 -0.482 -2.942 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -4.920 -0.580 -4.150 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -5.262 -0.938 -2.440 1.00 0.00 H new ATOM 357 N GLN A 25 -4.157 -4.018 -1.502 1.00 0.00 N ATOM 358 CA GLN A 25 -3.548 -4.770 -0.388 1.00 0.00 C ATOM 359 C GLN A 25 -2.656 -5.911 -0.913 1.00 0.00 C ATOM 360 O GLN A 25 -2.853 -7.085 -0.598 1.00 0.00 O ATOM 361 CB GLN A 25 -4.619 -5.251 0.609 1.00 0.00 C ATOM 362 CG GLN A 25 -5.105 -4.122 1.530 1.00 0.00 C ATOM 363 CD GLN A 25 -4.066 -3.678 2.552 1.00 0.00 C ATOM 364 OE1 GLN A 25 -2.996 -4.249 2.696 1.00 0.00 O ATOM 365 NE2 GLN A 25 -4.370 -2.634 3.301 1.00 0.00 N ATOM 0 H GLN A 25 -5.141 -4.241 -1.650 1.00 0.00 H new ATOM 0 HA GLN A 25 -2.893 -4.098 0.167 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.467 -5.659 0.059 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.212 -6.061 1.214 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -5.392 -3.265 0.920 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.001 -4.453 2.055 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -5.265 -2.161 3.177 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.710 -2.301 4.004 1.00 0.00 H new ATOM 374 N TRP A 26 -1.694 -5.530 -1.755 1.00 0.00 N ATOM 375 CA TRP A 26 -0.899 -6.403 -2.622 1.00 0.00 C ATOM 376 C TRP A 26 0.555 -5.906 -2.815 1.00 0.00 C ATOM 377 O TRP A 26 1.326 -6.525 -3.546 1.00 0.00 O ATOM 378 CB TRP A 26 -1.651 -6.493 -3.963 1.00 0.00 C ATOM 379 CG TRP A 26 -1.071 -7.410 -4.995 1.00 0.00 C ATOM 380 CD1 TRP A 26 -0.609 -7.030 -6.206 1.00 0.00 C ATOM 381 CD2 TRP A 26 -0.833 -8.850 -4.913 1.00 0.00 C ATOM 382 NE1 TRP A 26 -0.112 -8.126 -6.882 1.00 0.00 N ATOM 383 CE2 TRP A 26 -0.225 -9.276 -6.132 1.00 0.00 C ATOM 384 CE3 TRP A 26 -1.055 -9.838 -3.928 1.00 0.00 C ATOM 385 CZ2 TRP A 26 0.133 -10.612 -6.370 1.00 0.00 C ATOM 386 CZ3 TRP A 26 -0.698 -11.181 -4.154 1.00 0.00 C ATOM 387 CH2 TRP A 26 -0.110 -11.570 -5.371 1.00 0.00 C ATOM 0 H TRP A 26 -1.434 -4.549 -1.856 1.00 0.00 H new ATOM 0 HA TRP A 26 -0.794 -7.385 -2.161 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -2.673 -6.812 -3.760 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -1.708 -5.492 -4.390 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -0.626 -6.020 -6.588 1.00 0.00 H new ATOM 0 HE1 TRP A 26 0.289 -8.089 -7.819 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -1.506 -9.559 -2.987 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 0.588 -10.899 -7.306 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -0.877 -11.919 -3.386 1.00 0.00 H new ATOM 0 HH2 TRP A 26 0.154 -12.604 -5.538 1.00 0.00 H new ATOM 398 N SER A 27 0.942 -4.795 -2.163 1.00 0.00 N ATOM 399 CA SER A 27 2.276 -4.201 -2.336 1.00 0.00 C ATOM 400 C SER A 27 2.954 -3.830 -1.006 1.00 0.00 C ATOM 401 O SER A 27 3.893 -4.524 -0.626 1.00 0.00 O ATOM 402 CB SER A 27 2.286 -3.045 -3.358 1.00 0.00 C ATOM 403 OG SER A 27 1.067 -2.874 -4.065 1.00 0.00 O ATOM 0 H SER A 27 0.345 -4.290 -1.509 1.00 0.00 H new ATOM 0 HA SER A 27 2.894 -4.989 -2.766 1.00 0.00 H new ATOM 0 HB2 SER A 27 2.522 -2.118 -2.836 1.00 0.00 H new ATOM 0 HB3 SER A 27 3.087 -3.219 -4.077 1.00 0.00 H new ATOM 0 HG SER A 27 0.427 -2.392 -3.501 1.00 0.00 H new ATOM 409 N CYS A 28 2.491 -2.834 -0.233 1.00 0.00 N ATOM 410 CA CYS A 28 3.163 -2.416 1.017 1.00 0.00 C ATOM 411 C CYS A 28 3.550 -3.579 1.954 1.00 0.00 C ATOM 412 O CYS A 28 4.688 -3.685 2.411 1.00 0.00 O ATOM 413 CB CYS A 28 2.243 -1.447 1.757 1.00 0.00 C ATOM 414 SG CYS A 28 2.940 -0.664 3.230 1.00 0.00 S ATOM 0 H CYS A 28 1.650 -2.299 -0.450 1.00 0.00 H new ATOM 0 HA CYS A 28 4.104 -1.947 0.729 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.938 -0.664 1.063 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.340 -1.984 2.048 1.00 0.00 H new ATOM 419 N ARG A 29 2.599 -4.497 2.149 1.00 0.00 N ATOM 420 CA ARG A 29 2.704 -5.712 2.960 1.00 0.00 C ATOM 421 C ARG A 29 3.770 -6.735 2.503 1.00 0.00 C ATOM 422 O ARG A 29 4.005 -7.697 3.233 1.00 0.00 O ATOM 423 CB ARG A 29 1.308 -6.370 2.994 1.00 0.00 C ATOM 424 CG ARG A 29 0.919 -6.967 1.629 1.00 0.00 C ATOM 425 CD ARG A 29 -0.556 -7.355 1.505 1.00 0.00 C ATOM 426 NE ARG A 29 -0.922 -8.481 2.378 1.00 0.00 N ATOM 427 CZ ARG A 29 -2.005 -9.241 2.249 1.00 0.00 C ATOM 428 NH1 ARG A 29 -2.906 -9.051 1.310 1.00 0.00 N ATOM 429 NH2 ARG A 29 -2.211 -10.232 3.090 1.00 0.00 N ATOM 0 H ARG A 29 1.679 -4.405 1.718 1.00 0.00 H new ATOM 0 HA ARG A 29 3.046 -5.404 3.948 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.295 -7.155 3.750 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.565 -5.630 3.291 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.159 -6.245 0.849 1.00 0.00 H new ATOM 0 HG3 ARG A 29 1.531 -7.850 1.445 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -1.176 -6.493 1.751 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -0.773 -7.618 0.470 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.290 -8.697 3.149 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -2.790 -8.292 0.638 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.720 -9.663 1.253 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.541 -10.414 3.837 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -3.041 -10.818 2.995 1.00 0.00 H new ATOM 443 N GLU A 30 4.374 -6.578 1.312 1.00 0.00 N ATOM 444 CA GLU A 30 5.184 -7.633 0.663 1.00 0.00 C ATOM 445 C GLU A 30 6.306 -7.143 -0.261 1.00 0.00 C ATOM 446 O GLU A 30 7.395 -7.706 -0.216 1.00 0.00 O ATOM 447 CB GLU A 30 4.265 -8.634 -0.064 1.00 0.00 C ATOM 448 CG GLU A 30 3.343 -8.030 -1.131 1.00 0.00 C ATOM 449 CD GLU A 30 2.198 -8.991 -1.418 1.00 0.00 C ATOM 450 OE1 GLU A 30 2.481 -10.059 -2.000 1.00 0.00 O ATOM 451 OE2 GLU A 30 1.065 -8.663 -1.000 1.00 0.00 O ATOM 0 H GLU A 30 4.316 -5.717 0.769 1.00 0.00 H new ATOM 0 HA GLU A 30 5.713 -8.125 1.479 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.887 -9.395 -0.535 1.00 0.00 H new ATOM 0 HB3 GLU A 30 3.649 -9.140 0.679 1.00 0.00 H new ATOM 0 HG2 GLU A 30 2.951 -7.073 -0.788 1.00 0.00 H new ATOM 0 HG3 GLU A 30 3.905 -7.835 -2.044 1.00 0.00 H new ATOM 458 N THR A 31 6.119 -6.038 -0.993 1.00 0.00 N ATOM 459 CA THR A 31 7.178 -5.346 -1.757 1.00 0.00 C ATOM 460 C THR A 31 8.322 -4.879 -0.846 1.00 0.00 C ATOM 461 O THR A 31 9.479 -4.871 -1.260 1.00 0.00 O ATOM 462 CB THR A 31 6.604 -4.121 -2.501 1.00 0.00 C ATOM 463 OG1 THR A 31 5.528 -4.496 -3.325 1.00 0.00 O ATOM 464 CG2 THR A 31 7.610 -3.413 -3.411 1.00 0.00 C ATOM 0 H THR A 31 5.209 -5.586 -1.076 1.00 0.00 H new ATOM 0 HA THR A 31 7.570 -6.066 -2.476 1.00 0.00 H new ATOM 0 HB THR A 31 6.303 -3.440 -1.705 1.00 0.00 H new ATOM 0 HG1 THR A 31 5.178 -3.705 -3.786 1.00 0.00 H new ATOM 0 HG21 THR A 31 7.128 -2.564 -3.896 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.453 -3.060 -2.817 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.967 -4.109 -4.170 1.00 0.00 H new ATOM 472 N PHE A 32 7.996 -4.510 0.401 1.00 0.00 N ATOM 473 CA PHE A 32 8.970 -4.173 1.445 1.00 0.00 C ATOM 474 C PHE A 32 8.587 -4.678 2.851 1.00 0.00 C ATOM 475 O PHE A 32 9.281 -4.371 3.813 1.00 0.00 O ATOM 476 CB PHE A 32 9.252 -2.664 1.422 1.00 0.00 C ATOM 477 CG PHE A 32 8.083 -1.753 1.761 1.00 0.00 C ATOM 478 CD1 PHE A 32 7.189 -1.335 0.754 1.00 0.00 C ATOM 479 CD2 PHE A 32 7.922 -1.271 3.074 1.00 0.00 C ATOM 480 CE1 PHE A 32 6.181 -0.397 1.047 1.00 0.00 C ATOM 481 CE2 PHE A 32 6.907 -0.344 3.369 1.00 0.00 C ATOM 482 CZ PHE A 32 6.055 0.114 2.350 1.00 0.00 C ATOM 0 H PHE A 32 7.029 -4.437 0.717 1.00 0.00 H new ATOM 0 HA PHE A 32 9.889 -4.710 1.212 1.00 0.00 H new ATOM 0 HB2 PHE A 32 10.061 -2.457 2.123 1.00 0.00 H new ATOM 0 HB3 PHE A 32 9.615 -2.399 0.429 1.00 0.00 H new ATOM 0 HD1 PHE A 32 7.278 -1.736 -0.245 1.00 0.00 H new ATOM 0 HD2 PHE A 32 8.581 -1.615 3.858 1.00 0.00 H new ATOM 0 HE1 PHE A 32 5.505 -0.070 0.271 1.00 0.00 H new ATOM 0 HE2 PHE A 32 6.782 0.016 4.379 1.00 0.00 H new ATOM 0 HZ PHE A 32 5.304 0.858 2.568 1.00 0.00 H new ATOM 492 N GLN A 33 7.532 -5.505 2.960 1.00 0.00 N ATOM 493 CA GLN A 33 7.079 -6.145 4.208 1.00 0.00 C ATOM 494 C GLN A 33 6.644 -5.153 5.313 1.00 0.00 C ATOM 495 O GLN A 33 6.846 -5.417 6.499 1.00 0.00 O ATOM 496 CB GLN A 33 8.092 -7.212 4.677 1.00 0.00 C ATOM 497 CG GLN A 33 8.332 -8.299 3.615 1.00 0.00 C ATOM 498 CD GLN A 33 9.413 -9.270 4.052 1.00 0.00 C ATOM 499 OE1 GLN A 33 9.232 -10.060 4.964 1.00 0.00 O ATOM 500 NE2 GLN A 33 10.563 -9.245 3.405 1.00 0.00 N ATOM 0 H GLN A 33 6.954 -5.754 2.158 1.00 0.00 H new ATOM 0 HA GLN A 33 6.151 -6.668 3.975 1.00 0.00 H new ATOM 0 HB2 GLN A 33 9.039 -6.729 4.919 1.00 0.00 H new ATOM 0 HB3 GLN A 33 7.728 -7.677 5.593 1.00 0.00 H new ATOM 0 HG2 GLN A 33 7.405 -8.842 3.432 1.00 0.00 H new ATOM 0 HG3 GLN A 33 8.619 -7.832 2.673 1.00 0.00 H new ATOM 0 HE21 GLN A 33 10.706 -8.581 2.644 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.309 -9.890 3.666 1.00 0.00 H new ATOM 509 N ALA A 34 5.980 -4.064 4.896 1.00 0.00 N ATOM 510 CA ALA A 34 5.439 -2.965 5.711 1.00 0.00 C ATOM 511 C ALA A 34 6.479 -2.113 6.475 1.00 0.00 C ATOM 512 O ALA A 34 7.688 -2.233 6.185 1.00 0.00 O ATOM 513 CB ALA A 34 4.311 -3.497 6.610 1.00 0.00 C ATOM 514 OXT ALA A 34 6.028 -1.275 7.288 1.00 0.00 O ATOM 0 H ALA A 34 5.793 -3.918 3.904 1.00 0.00 H new ATOM 0 HA ALA A 34 5.029 -2.240 5.009 1.00 0.00 H new ATOM 0 HB1 ALA A 34 3.911 -2.682 7.213 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.517 -3.913 5.990 1.00 0.00 H new ATOM 0 HB3 ALA A 34 4.704 -4.274 7.265 1.00 0.00 H new TER 520 ALA A 34