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 36:sc= 0.124 USER MOD Set 1.2: A 8 THR OG1 : rot 104:sc= 0.0794 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 -35:sc= 0.00432 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0238 USER MOD Single : A 25 GLN : amide:sc= -0.0286 K(o=-0.029,f=-0.82) USER MOD Single : A 27 SER OG : rot 172:sc= 1.24 USER MOD Single : A 31 THR OG1 : rot 79:sc= 0.057 USER MOD Single : A 33 GLN : amide:sc= -0.167 X(o=-0.17,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 10 N SER A 2 4.758 9.154 -0.697 1.00 0.00 N ATOM 11 CA SER A 2 5.801 8.329 -1.321 1.00 0.00 C ATOM 12 C SER A 2 7.046 8.075 -0.441 1.00 0.00 C ATOM 13 O SER A 2 7.294 8.740 0.563 1.00 0.00 O ATOM 14 CB SER A 2 6.209 8.890 -2.697 1.00 0.00 C ATOM 15 OG SER A 2 5.104 8.984 -3.582 1.00 0.00 O ATOM 0 HA SER A 2 5.338 7.351 -1.451 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.655 9.876 -2.569 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.973 8.249 -3.138 1.00 0.00 H new ATOM 0 HG SER A 2 4.301 9.231 -3.078 1.00 0.00 H new ATOM 21 N TYR A 3 7.826 7.063 -0.840 1.00 0.00 N ATOM 22 CA TYR A 3 9.170 6.739 -0.340 1.00 0.00 C ATOM 23 C TYR A 3 9.825 5.874 -1.422 1.00 0.00 C ATOM 24 O TYR A 3 9.444 4.712 -1.559 1.00 0.00 O ATOM 25 CB TYR A 3 9.112 5.995 1.007 1.00 0.00 C ATOM 26 CG TYR A 3 10.463 5.578 1.553 1.00 0.00 C ATOM 27 CD1 TYR A 3 11.245 6.496 2.278 1.00 0.00 C ATOM 28 CD2 TYR A 3 10.933 4.266 1.348 1.00 0.00 C ATOM 29 CE1 TYR A 3 12.489 6.102 2.804 1.00 0.00 C ATOM 30 CE2 TYR A 3 12.179 3.876 1.872 1.00 0.00 C ATOM 31 CZ TYR A 3 12.953 4.791 2.602 1.00 0.00 C ATOM 32 OH TYR A 3 14.153 4.398 3.113 1.00 0.00 O ATOM 0 H TYR A 3 7.520 6.410 -1.562 1.00 0.00 H new ATOM 0 HA TYR A 3 9.745 7.646 -0.152 1.00 0.00 H new ATOM 0 HB2 TYR A 3 8.620 6.634 1.740 1.00 0.00 H new ATOM 0 HB3 TYR A 3 8.491 5.107 0.891 1.00 0.00 H new ATOM 0 HD1 TYR A 3 10.890 7.504 2.431 1.00 0.00 H new ATOM 0 HD2 TYR A 3 10.337 3.560 0.789 1.00 0.00 H new ATOM 0 HE1 TYR A 3 13.087 6.807 3.363 1.00 0.00 H new ATOM 0 HE2 TYR A 3 12.540 2.871 1.712 1.00 0.00 H new ATOM 0 HH TYR A 3 14.317 3.460 2.879 1.00 0.00 H new ATOM 42 N ASP A 4 10.677 6.481 -2.263 1.00 0.00 N ATOM 43 CA ASP A 4 11.251 5.899 -3.494 1.00 0.00 C ATOM 44 C ASP A 4 10.279 4.988 -4.279 1.00 0.00 C ATOM 45 O ASP A 4 10.551 3.829 -4.573 1.00 0.00 O ATOM 46 CB ASP A 4 12.614 5.250 -3.180 1.00 0.00 C ATOM 47 CG ASP A 4 13.441 4.918 -4.433 1.00 0.00 C ATOM 48 OD1 ASP A 4 13.263 5.628 -5.450 1.00 0.00 O ATOM 49 OD2 ASP A 4 14.281 3.998 -4.333 1.00 0.00 O ATOM 0 H ASP A 4 11.001 7.434 -2.099 1.00 0.00 H new ATOM 0 HA ASP A 4 11.427 6.715 -4.195 1.00 0.00 H new ATOM 0 HB2 ASP A 4 13.189 5.922 -2.543 1.00 0.00 H new ATOM 0 HB3 ASP A 4 12.449 4.335 -2.611 1.00 0.00 H new ATOM 54 N ALA A 5 9.079 5.521 -4.538 1.00 0.00 N ATOM 55 CA ALA A 5 7.936 4.845 -5.171 1.00 0.00 C ATOM 56 C ALA A 5 7.426 3.545 -4.494 1.00 0.00 C ATOM 57 O ALA A 5 6.576 2.866 -5.068 1.00 0.00 O ATOM 58 CB ALA A 5 8.235 4.643 -6.664 1.00 0.00 C ATOM 0 H ALA A 5 8.866 6.489 -4.299 1.00 0.00 H new ATOM 0 HA ALA A 5 7.089 5.517 -5.032 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.392 4.142 -7.139 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.396 5.612 -7.137 1.00 0.00 H new ATOM 0 HB3 ALA A 5 9.130 4.031 -6.776 1.00 0.00 H new ATOM 64 N TYR A 6 7.864 3.214 -3.270 1.00 0.00 N ATOM 65 CA TYR A 6 7.427 2.015 -2.539 1.00 0.00 C ATOM 66 C TYR A 6 6.212 2.283 -1.632 1.00 0.00 C ATOM 67 O TYR A 6 5.158 1.685 -1.840 1.00 0.00 O ATOM 68 CB TYR A 6 8.603 1.430 -1.732 1.00 0.00 C ATOM 69 CG TYR A 6 9.841 1.106 -2.552 1.00 0.00 C ATOM 70 CD1 TYR A 6 9.751 0.228 -3.651 1.00 0.00 C ATOM 71 CD2 TYR A 6 11.081 1.697 -2.231 1.00 0.00 C ATOM 72 CE1 TYR A 6 10.889 -0.045 -4.433 1.00 0.00 C ATOM 73 CE2 TYR A 6 12.218 1.417 -3.011 1.00 0.00 C ATOM 74 CZ TYR A 6 12.121 0.550 -4.110 1.00 0.00 C ATOM 75 OH TYR A 6 13.223 0.286 -4.866 1.00 0.00 O ATOM 0 H TYR A 6 8.539 3.778 -2.754 1.00 0.00 H new ATOM 0 HA TYR A 6 7.102 1.283 -3.278 1.00 0.00 H new ATOM 0 HB2 TYR A 6 8.877 2.139 -0.951 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.266 0.521 -1.234 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.807 -0.236 -3.894 1.00 0.00 H new ATOM 0 HD2 TYR A 6 11.158 2.365 -1.386 1.00 0.00 H new ATOM 0 HE1 TYR A 6 10.816 -0.711 -5.280 1.00 0.00 H new ATOM 0 HE2 TYR A 6 13.167 1.870 -2.764 1.00 0.00 H new ATOM 0 HH TYR A 6 13.991 0.778 -4.508 1.00 0.00 H new ATOM 85 N ARG A 7 6.296 3.219 -0.669 1.00 0.00 N ATOM 86 CA ARG A 7 5.172 3.462 0.260 1.00 0.00 C ATOM 87 C ARG A 7 4.018 4.286 -0.348 1.00 0.00 C ATOM 88 O ARG A 7 2.992 4.459 0.302 1.00 0.00 O ATOM 89 CB ARG A 7 5.649 3.948 1.650 1.00 0.00 C ATOM 90 CG ARG A 7 5.799 5.461 1.927 1.00 0.00 C ATOM 91 CD ARG A 7 4.532 6.325 2.052 1.00 0.00 C ATOM 92 NE ARG A 7 3.437 5.674 2.796 1.00 0.00 N ATOM 93 CZ ARG A 7 3.216 5.691 4.103 1.00 0.00 C ATOM 94 NH1 ARG A 7 4.019 6.325 4.930 1.00 0.00 N ATOM 95 NH2 ARG A 7 2.188 5.060 4.629 1.00 0.00 N ATOM 0 H ARG A 7 7.112 3.810 -0.513 1.00 0.00 H new ATOM 0 HA ARG A 7 4.715 2.488 0.437 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.954 3.550 2.389 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.617 3.485 1.841 1.00 0.00 H new ATOM 0 HG2 ARG A 7 6.366 5.572 2.852 1.00 0.00 H new ATOM 0 HG3 ARG A 7 6.408 5.883 1.128 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.789 7.261 2.548 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.178 6.581 1.053 1.00 0.00 H new ATOM 0 HE ARG A 7 2.768 5.146 2.236 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.835 6.820 4.570 1.00 0.00 H new ATOM 0 HH12 ARG A 7 3.825 6.322 5.931 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.544 4.546 4.028 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.036 5.085 5.637 1.00 0.00 H new ATOM 109 N THR A 8 4.165 4.757 -1.593 1.00 0.00 N ATOM 110 CA THR A 8 3.134 5.503 -2.341 1.00 0.00 C ATOM 111 C THR A 8 1.801 4.737 -2.463 1.00 0.00 C ATOM 112 O THR A 8 0.727 5.314 -2.302 1.00 0.00 O ATOM 113 CB THR A 8 3.693 5.904 -3.721 1.00 0.00 C ATOM 114 OG1 THR A 8 2.899 6.888 -4.332 1.00 0.00 O ATOM 115 CG2 THR A 8 3.876 4.744 -4.703 1.00 0.00 C ATOM 0 H THR A 8 5.025 4.629 -2.126 1.00 0.00 H new ATOM 0 HA THR A 8 2.895 6.403 -1.774 1.00 0.00 H new ATOM 0 HB THR A 8 4.686 6.294 -3.498 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.346 7.757 -4.265 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.273 5.124 -5.644 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.571 4.018 -4.282 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.914 4.264 -4.882 1.00 0.00 H new ATOM 123 N ASP A 9 1.868 3.407 -2.635 1.00 0.00 N ATOM 124 CA ASP A 9 0.733 2.487 -2.487 1.00 0.00 C ATOM 125 C ASP A 9 0.252 2.459 -1.022 1.00 0.00 C ATOM 126 O ASP A 9 -0.912 2.723 -0.719 1.00 0.00 O ATOM 127 CB ASP A 9 1.205 1.103 -2.985 1.00 0.00 C ATOM 128 CG ASP A 9 0.240 -0.053 -2.692 1.00 0.00 C ATOM 129 OD1 ASP A 9 0.115 -0.375 -1.490 1.00 0.00 O ATOM 130 OD2 ASP A 9 -0.251 -0.685 -3.660 1.00 0.00 O ATOM 0 H ASP A 9 2.735 2.932 -2.887 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.125 2.809 -3.077 1.00 0.00 H new ATOM 0 HB2 ASP A 9 1.368 1.157 -4.061 1.00 0.00 H new ATOM 0 HB3 ASP A 9 2.168 0.878 -2.527 1.00 0.00 H new ATOM 135 N CYS A 10 1.199 2.257 -0.102 1.00 0.00 N ATOM 136 CA CYS A 10 1.022 2.155 1.353 1.00 0.00 C ATOM 137 C CYS A 10 0.464 3.405 2.063 1.00 0.00 C ATOM 138 O CYS A 10 0.432 3.438 3.294 1.00 0.00 O ATOM 139 CB CYS A 10 2.342 1.722 2.000 1.00 0.00 C ATOM 140 SG CYS A 10 2.099 0.713 3.483 1.00 0.00 S ATOM 0 H CYS A 10 2.178 2.153 -0.370 1.00 0.00 H new ATOM 0 HA CYS A 10 0.243 1.404 1.488 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.929 1.158 1.275 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.922 2.608 2.260 1.00 0.00 H new ATOM 145 N GLU A 11 0.038 4.449 1.342 1.00 0.00 N ATOM 146 CA GLU A 11 -0.776 5.548 1.899 1.00 0.00 C ATOM 147 C GLU A 11 -2.221 5.558 1.389 1.00 0.00 C ATOM 148 O GLU A 11 -3.081 6.082 2.095 1.00 0.00 O ATOM 149 CB GLU A 11 -0.067 6.910 1.823 1.00 0.00 C ATOM 150 CG GLU A 11 0.261 7.402 0.420 1.00 0.00 C ATOM 151 CD GLU A 11 1.311 8.498 0.504 1.00 0.00 C ATOM 152 OE1 GLU A 11 0.936 9.677 0.677 1.00 0.00 O ATOM 153 OE2 GLU A 11 2.508 8.147 0.412 1.00 0.00 O ATOM 0 H GLU A 11 0.247 4.560 0.350 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.873 5.340 2.965 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.695 7.654 2.312 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.860 6.850 2.394 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.628 6.577 -0.190 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.639 7.781 -0.064 1.00 0.00 H new ATOM 160 N GLU A 12 -2.556 4.819 0.313 1.00 0.00 N ATOM 161 CA GLU A 12 -3.946 4.371 0.077 1.00 0.00 C ATOM 162 C GLU A 12 -4.410 3.453 1.204 1.00 0.00 C ATOM 163 O GLU A 12 -5.502 3.630 1.746 1.00 0.00 O ATOM 164 CB GLU A 12 -4.124 3.626 -1.257 1.00 0.00 C ATOM 165 CG GLU A 12 -3.930 4.529 -2.481 1.00 0.00 C ATOM 166 CD GLU A 12 -4.758 4.028 -3.657 1.00 0.00 C ATOM 167 OE1 GLU A 12 -4.941 2.795 -3.785 1.00 0.00 O ATOM 168 OE2 GLU A 12 -5.314 4.869 -4.391 1.00 0.00 O ATOM 0 H GLU A 12 -1.891 4.521 -0.401 1.00 0.00 H new ATOM 0 HA GLU A 12 -4.548 5.279 0.041 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -3.412 2.802 -1.304 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -5.121 3.187 -1.291 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -4.220 5.551 -2.235 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -2.876 4.554 -2.757 1.00 0.00 H new ATOM 175 N LEU A 13 -3.529 2.547 1.643 1.00 0.00 N ATOM 176 CA LEU A 13 -3.740 1.681 2.813 1.00 0.00 C ATOM 177 C LEU A 13 -4.048 2.480 4.097 1.00 0.00 C ATOM 178 O LEU A 13 -4.679 1.947 5.012 1.00 0.00 O ATOM 179 CB LEU A 13 -2.529 0.751 3.034 1.00 0.00 C ATOM 180 CG LEU A 13 -2.508 -0.488 2.122 1.00 0.00 C ATOM 181 CD1 LEU A 13 -2.387 -0.145 0.643 1.00 0.00 C ATOM 182 CD2 LEU A 13 -1.331 -1.386 2.501 1.00 0.00 C ATOM 0 H LEU A 13 -2.630 2.391 1.187 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.619 1.074 2.596 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.614 1.321 2.874 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.523 0.423 4.073 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.462 -0.993 2.271 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.378 -1.063 0.056 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.235 0.470 0.342 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.461 0.404 0.471 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.319 -2.263 1.853 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.399 -0.834 2.382 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.435 -1.703 3.539 1.00 0.00 H new ATOM 194 N SER A 14 -3.655 3.760 4.149 1.00 0.00 N ATOM 195 CA SER A 14 -3.921 4.665 5.268 1.00 0.00 C ATOM 196 C SER A 14 -5.293 5.376 5.183 1.00 0.00 C ATOM 197 O SER A 14 -5.766 5.891 6.196 1.00 0.00 O ATOM 198 CB SER A 14 -2.778 5.690 5.377 1.00 0.00 C ATOM 199 OG SER A 14 -2.700 6.211 6.689 1.00 0.00 O ATOM 0 H SER A 14 -3.131 4.202 3.394 1.00 0.00 H new ATOM 0 HA SER A 14 -3.967 4.054 6.170 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.832 5.218 5.111 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.941 6.501 4.667 1.00 0.00 H new ATOM 0 HG SER A 14 -3.602 6.289 7.064 1.00 0.00 H new ATOM 205 N GLY A 15 -5.983 5.360 4.026 1.00 0.00 N ATOM 206 CA GLY A 15 -7.277 6.048 3.861 1.00 0.00 C ATOM 207 C GLY A 15 -8.162 5.537 2.715 1.00 0.00 C ATOM 208 O GLY A 15 -9.275 5.082 2.971 1.00 0.00 O ATOM 0 H GLY A 15 -5.663 4.875 3.188 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.835 5.961 4.793 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.086 7.109 3.702 1.00 0.00 H new ATOM 212 N ALA A 16 -7.661 5.532 1.471 1.00 0.00 N ATOM 213 CA ALA A 16 -8.398 5.025 0.303 1.00 0.00 C ATOM 214 C ALA A 16 -8.732 3.517 0.364 1.00 0.00 C ATOM 215 O ALA A 16 -9.581 3.053 -0.397 1.00 0.00 O ATOM 216 CB ALA A 16 -7.632 5.371 -0.979 1.00 0.00 C ATOM 0 H ALA A 16 -6.729 5.881 1.245 1.00 0.00 H new ATOM 0 HA ALA A 16 -9.366 5.525 0.307 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -8.180 4.994 -1.843 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -7.527 6.453 -1.059 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.644 4.912 -0.948 1.00 0.00 H new ATOM 222 N ARG A 17 -8.114 2.770 1.290 1.00 0.00 N ATOM 223 CA ARG A 17 -8.421 1.382 1.662 1.00 0.00 C ATOM 224 C ARG A 17 -9.914 1.010 1.586 1.00 0.00 C ATOM 225 O ARG A 17 -10.233 -0.045 1.038 1.00 0.00 O ATOM 226 CB ARG A 17 -7.857 1.056 3.062 1.00 0.00 C ATOM 227 CG ARG A 17 -8.186 2.099 4.148 1.00 0.00 C ATOM 228 CD ARG A 17 -7.919 1.572 5.561 1.00 0.00 C ATOM 229 NE ARG A 17 -8.095 2.644 6.558 1.00 0.00 N ATOM 230 CZ ARG A 17 -7.159 3.194 7.327 1.00 0.00 C ATOM 231 NH1 ARG A 17 -5.893 2.844 7.283 1.00 0.00 N ATOM 232 NH2 ARG A 17 -7.481 4.148 8.171 1.00 0.00 N ATOM 0 H ARG A 17 -7.336 3.144 1.834 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.928 0.768 0.908 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -8.245 0.088 3.378 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.774 0.957 2.988 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.591 2.996 3.979 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -9.233 2.390 4.063 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.598 0.748 5.782 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.906 1.175 5.621 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.042 3.005 6.671 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.587 2.117 6.636 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.216 3.299 7.896 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.448 4.466 8.236 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.764 4.570 8.761 1.00 0.00 H new ATOM 246 N THR A 18 -10.818 1.890 2.035 1.00 0.00 N ATOM 247 CA THR A 18 -12.283 1.728 1.996 1.00 0.00 C ATOM 248 C THR A 18 -12.846 1.435 0.592 1.00 0.00 C ATOM 249 O THR A 18 -13.919 0.849 0.469 1.00 0.00 O ATOM 250 CB THR A 18 -12.944 3.005 2.551 1.00 0.00 C ATOM 251 OG1 THR A 18 -12.277 3.439 3.717 1.00 0.00 O ATOM 252 CG2 THR A 18 -14.423 2.845 2.903 1.00 0.00 C ATOM 0 H THR A 18 -10.538 2.776 2.455 1.00 0.00 H new ATOM 0 HA THR A 18 -12.515 0.856 2.607 1.00 0.00 H new ATOM 0 HB THR A 18 -12.867 3.732 1.742 1.00 0.00 H new ATOM 0 HG1 THR A 18 -12.707 4.251 4.057 1.00 0.00 H new ATOM 0 HG21 THR A 18 -14.810 3.789 3.286 1.00 0.00 H new ATOM 0 HG22 THR A 18 -14.980 2.559 2.011 1.00 0.00 H new ATOM 0 HG23 THR A 18 -14.534 2.072 3.663 1.00 0.00 H new ATOM 260 N PHE A 19 -12.101 1.785 -0.462 1.00 0.00 N ATOM 261 CA PHE A 19 -12.457 1.595 -1.872 1.00 0.00 C ATOM 262 C PHE A 19 -11.445 0.688 -2.603 1.00 0.00 C ATOM 263 O PHE A 19 -11.402 0.665 -3.834 1.00 0.00 O ATOM 264 CB PHE A 19 -12.572 2.975 -2.538 1.00 0.00 C ATOM 265 CG PHE A 19 -13.451 3.954 -1.778 1.00 0.00 C ATOM 266 CD1 PHE A 19 -14.852 3.818 -1.816 1.00 0.00 C ATOM 267 CD2 PHE A 19 -12.868 4.965 -0.990 1.00 0.00 C ATOM 268 CE1 PHE A 19 -15.666 4.694 -1.078 1.00 0.00 C ATOM 269 CE2 PHE A 19 -13.684 5.841 -0.250 1.00 0.00 C ATOM 270 CZ PHE A 19 -15.082 5.708 -0.296 1.00 0.00 C ATOM 0 H PHE A 19 -11.190 2.230 -0.350 1.00 0.00 H new ATOM 0 HA PHE A 19 -13.417 1.082 -1.935 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -11.574 3.402 -2.641 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -12.971 2.850 -3.545 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -15.302 3.039 -2.414 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -11.794 5.068 -0.953 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -16.740 4.589 -1.111 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -13.235 6.616 0.354 1.00 0.00 H new ATOM 0 HZ PHE A 19 -15.708 6.383 0.268 1.00 0.00 H new ATOM 280 N ARG A 20 -10.606 -0.032 -1.845 1.00 0.00 N ATOM 281 CA ARG A 20 -9.627 -0.993 -2.353 1.00 0.00 C ATOM 282 C ARG A 20 -9.697 -2.310 -1.565 1.00 0.00 C ATOM 283 O ARG A 20 -10.108 -3.327 -2.114 1.00 0.00 O ATOM 284 CB ARG A 20 -8.189 -0.424 -2.279 1.00 0.00 C ATOM 285 CG ARG A 20 -7.747 0.477 -3.440 1.00 0.00 C ATOM 286 CD ARG A 20 -8.313 1.897 -3.373 1.00 0.00 C ATOM 287 NE ARG A 20 -7.616 2.775 -4.314 1.00 0.00 N ATOM 288 CZ ARG A 20 -8.060 3.312 -5.438 1.00 0.00 C ATOM 289 NH1 ARG A 20 -9.238 3.014 -5.948 1.00 0.00 N ATOM 290 NH2 ARG A 20 -7.296 4.174 -6.059 1.00 0.00 N ATOM 0 H ARG A 20 -10.593 0.044 -0.828 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.873 -1.185 -3.397 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.094 0.142 -1.353 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.494 -1.261 -2.214 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.658 0.530 -3.451 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.053 0.018 -4.380 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.378 1.881 -3.603 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.212 2.287 -2.360 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.653 3.005 -4.068 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.845 2.346 -5.473 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.543 3.451 -6.818 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -6.383 4.416 -5.674 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.613 4.604 -6.928 1.00 0.00 H new ATOM 304 N LEU A 21 -9.249 -2.291 -0.304 1.00 0.00 N ATOM 305 CA LEU A 21 -8.926 -3.389 0.624 1.00 0.00 C ATOM 306 C LEU A 21 -8.299 -4.711 0.097 1.00 0.00 C ATOM 307 O LEU A 21 -7.902 -5.534 0.916 1.00 0.00 O ATOM 308 CB LEU A 21 -10.073 -3.574 1.638 1.00 0.00 C ATOM 309 CG LEU A 21 -11.478 -3.855 1.070 1.00 0.00 C ATOM 310 CD1 LEU A 21 -11.584 -5.221 0.392 1.00 0.00 C ATOM 311 CD2 LEU A 21 -12.490 -3.797 2.215 1.00 0.00 C ATOM 0 H LEU A 21 -9.083 -1.393 0.149 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.027 -3.028 1.124 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.807 -4.396 2.303 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.130 -2.674 2.251 1.00 0.00 H new ATOM 0 HG LEU A 21 -11.681 -3.098 0.312 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -12.596 -5.361 0.012 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -10.876 -5.273 -0.435 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -11.356 -6.005 1.115 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -13.490 -3.994 1.827 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.236 -4.548 2.963 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -12.467 -2.808 2.672 1.00 0.00 H new ATOM 323 N ALA A 22 -8.108 -4.887 -1.215 1.00 0.00 N ATOM 324 CA ALA A 22 -7.362 -5.993 -1.826 1.00 0.00 C ATOM 325 C ALA A 22 -6.384 -5.562 -2.948 1.00 0.00 C ATOM 326 O ALA A 22 -5.230 -5.978 -2.862 1.00 0.00 O ATOM 327 CB ALA A 22 -8.342 -7.078 -2.293 1.00 0.00 C ATOM 0 H ALA A 22 -8.483 -4.238 -1.907 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.711 -6.403 -1.054 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -7.787 -7.899 -2.747 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.907 -7.450 -1.438 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -9.030 -6.656 -3.026 1.00 0.00 H new ATOM 333 N PRO A 23 -6.738 -4.715 -3.951 1.00 0.00 N ATOM 334 CA PRO A 23 -5.817 -4.311 -5.027 1.00 0.00 C ATOM 335 C PRO A 23 -4.499 -3.687 -4.550 1.00 0.00 C ATOM 336 O PRO A 23 -3.448 -3.998 -5.098 1.00 0.00 O ATOM 337 CB PRO A 23 -6.589 -3.330 -5.918 1.00 0.00 C ATOM 338 CG PRO A 23 -8.043 -3.718 -5.680 1.00 0.00 C ATOM 339 CD PRO A 23 -8.040 -4.118 -4.208 1.00 0.00 C ATOM 0 HA PRO A 23 -5.504 -5.208 -5.562 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -6.397 -2.294 -5.638 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.311 -3.433 -6.967 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -8.722 -2.887 -5.874 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -8.354 -4.541 -6.324 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -8.203 -3.250 -3.569 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -8.841 -4.826 -3.995 1.00 0.00 H new ATOM 347 N ALA A 24 -4.562 -2.829 -3.521 1.00 0.00 N ATOM 348 CA ALA A 24 -3.387 -2.185 -2.920 1.00 0.00 C ATOM 349 C ALA A 24 -2.833 -2.973 -1.713 1.00 0.00 C ATOM 350 O ALA A 24 -1.628 -3.000 -1.468 1.00 0.00 O ATOM 351 CB ALA A 24 -3.758 -0.746 -2.539 1.00 0.00 C ATOM 0 H ALA A 24 -5.441 -2.560 -3.078 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.580 -2.172 -3.653 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -2.895 -0.254 -2.091 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -4.064 -0.200 -3.432 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.580 -0.760 -1.823 1.00 0.00 H new ATOM 357 N GLN A 25 -3.681 -3.740 -1.004 1.00 0.00 N ATOM 358 CA GLN A 25 -3.263 -4.699 0.044 1.00 0.00 C ATOM 359 C GLN A 25 -2.573 -5.962 -0.526 1.00 0.00 C ATOM 360 O GLN A 25 -2.733 -7.064 0.006 1.00 0.00 O ATOM 361 CB GLN A 25 -4.428 -5.062 0.985 1.00 0.00 C ATOM 362 CG GLN A 25 -4.851 -3.880 1.869 1.00 0.00 C ATOM 363 CD GLN A 25 -5.679 -4.329 3.065 1.00 0.00 C ATOM 364 OE1 GLN A 25 -5.443 -5.367 3.668 1.00 0.00 O ATOM 365 NE2 GLN A 25 -6.645 -3.526 3.471 1.00 0.00 N ATOM 0 H GLN A 25 -4.691 -3.713 -1.142 1.00 0.00 H new ATOM 0 HA GLN A 25 -2.507 -4.184 0.637 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.281 -5.394 0.393 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.134 -5.899 1.618 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -3.963 -3.354 2.220 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -5.428 -3.171 1.275 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -6.837 -2.662 2.964 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -7.199 -3.770 4.292 1.00 0.00 H new ATOM 374 N TRP A 26 -1.776 -5.752 -1.578 1.00 0.00 N ATOM 375 CA TRP A 26 -0.954 -6.713 -2.312 1.00 0.00 C ATOM 376 C TRP A 26 0.441 -6.133 -2.678 1.00 0.00 C ATOM 377 O TRP A 26 1.142 -6.666 -3.536 1.00 0.00 O ATOM 378 CB TRP A 26 -1.745 -7.180 -3.546 1.00 0.00 C ATOM 379 CG TRP A 26 -1.286 -8.497 -4.093 1.00 0.00 C ATOM 380 CD1 TRP A 26 -0.476 -8.675 -5.159 1.00 0.00 C ATOM 381 CD2 TRP A 26 -1.538 -9.831 -3.558 1.00 0.00 C ATOM 382 NE1 TRP A 26 -0.213 -10.019 -5.325 1.00 0.00 N ATOM 383 CE2 TRP A 26 -0.838 -10.780 -4.360 1.00 0.00 C ATOM 384 CE3 TRP A 26 -2.271 -10.329 -2.458 1.00 0.00 C ATOM 385 CZ2 TRP A 26 -0.871 -12.158 -4.092 1.00 0.00 C ATOM 386 CZ3 TRP A 26 -2.311 -11.708 -2.180 1.00 0.00 C ATOM 387 CH2 TRP A 26 -1.617 -12.622 -2.995 1.00 0.00 C ATOM 0 H TRP A 26 -1.683 -4.816 -1.973 1.00 0.00 H new ATOM 0 HA TRP A 26 -0.742 -7.574 -1.678 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -2.800 -7.254 -3.283 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -1.663 -6.424 -4.327 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -0.092 -7.884 -5.787 1.00 0.00 H new ATOM 0 HE1 TRP A 26 0.371 -10.402 -6.069 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -2.808 -9.642 -1.821 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -0.331 -12.851 -4.720 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -2.879 -12.068 -1.335 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -1.658 -13.679 -2.777 1.00 0.00 H new ATOM 398 N SER A 27 0.836 -5.017 -2.042 1.00 0.00 N ATOM 399 CA SER A 27 2.075 -4.289 -2.340 1.00 0.00 C ATOM 400 C SER A 27 2.900 -4.070 -1.061 1.00 0.00 C ATOM 401 O SER A 27 3.858 -4.801 -0.808 1.00 0.00 O ATOM 402 CB SER A 27 1.765 -2.932 -3.005 1.00 0.00 C ATOM 403 OG SER A 27 0.799 -2.979 -4.036 1.00 0.00 O ATOM 0 H SER A 27 0.291 -4.590 -1.293 1.00 0.00 H new ATOM 0 HA SER A 27 2.659 -4.893 -3.034 1.00 0.00 H new ATOM 0 HB2 SER A 27 1.422 -2.238 -2.237 1.00 0.00 H new ATOM 0 HB3 SER A 27 2.690 -2.524 -3.413 1.00 0.00 H new ATOM 0 HG SER A 27 0.566 -2.067 -4.308 1.00 0.00 H new ATOM 409 N CYS A 28 2.513 -3.109 -0.207 1.00 0.00 N ATOM 410 CA CYS A 28 3.301 -2.684 0.959 1.00 0.00 C ATOM 411 C CYS A 28 3.726 -3.855 1.865 1.00 0.00 C ATOM 412 O CYS A 28 4.900 -4.014 2.206 1.00 0.00 O ATOM 413 CB CYS A 28 2.454 -1.676 1.729 1.00 0.00 C ATOM 414 SG CYS A 28 3.299 -0.878 3.112 1.00 0.00 S ATOM 0 H CYS A 28 1.635 -2.600 -0.309 1.00 0.00 H new ATOM 0 HA CYS A 28 4.235 -2.239 0.616 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.112 -0.906 1.037 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.566 -2.182 2.107 1.00 0.00 H new ATOM 419 N ARG A 29 2.753 -4.723 2.156 1.00 0.00 N ATOM 420 CA ARG A 29 2.871 -5.923 2.986 1.00 0.00 C ATOM 421 C ARG A 29 3.836 -6.998 2.450 1.00 0.00 C ATOM 422 O ARG A 29 4.068 -7.975 3.158 1.00 0.00 O ATOM 423 CB ARG A 29 1.464 -6.519 3.185 1.00 0.00 C ATOM 424 CG ARG A 29 0.933 -7.202 1.909 1.00 0.00 C ATOM 425 CD ARG A 29 -0.538 -7.602 2.009 1.00 0.00 C ATOM 426 NE ARG A 29 -0.809 -8.481 3.159 1.00 0.00 N ATOM 427 CZ ARG A 29 -2.005 -8.713 3.687 1.00 0.00 C ATOM 428 NH1 ARG A 29 -3.102 -8.223 3.147 1.00 0.00 N ATOM 429 NH2 ARG A 29 -2.111 -9.436 4.781 1.00 0.00 N ATOM 0 H ARG A 29 1.806 -4.599 1.797 1.00 0.00 H new ATOM 0 HA ARG A 29 3.313 -5.605 3.930 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.491 -7.244 3.998 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.776 -5.729 3.485 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.063 -6.528 1.063 1.00 0.00 H new ATOM 0 HG3 ARG A 29 1.531 -8.090 1.704 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -1.150 -6.704 2.091 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -0.836 -8.109 1.091 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.011 -8.951 3.586 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -3.044 -7.651 2.304 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -4.009 -8.415 3.571 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.275 -9.818 5.223 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -3.029 -9.615 5.187 1.00 0.00 H new ATOM 443 N GLU A 30 4.361 -6.858 1.221 1.00 0.00 N ATOM 444 CA GLU A 30 5.135 -7.917 0.549 1.00 0.00 C ATOM 445 C GLU A 30 6.319 -7.422 -0.283 1.00 0.00 C ATOM 446 O GLU A 30 7.405 -7.983 -0.137 1.00 0.00 O ATOM 447 CB GLU A 30 4.209 -8.852 -0.248 1.00 0.00 C ATOM 448 CG GLU A 30 3.313 -8.175 -1.287 1.00 0.00 C ATOM 449 CD GLU A 30 2.150 -9.097 -1.602 1.00 0.00 C ATOM 450 OE1 GLU A 30 2.327 -9.974 -2.470 1.00 0.00 O ATOM 451 OE2 GLU A 30 1.114 -8.928 -0.914 1.00 0.00 O ATOM 0 H GLU A 30 4.261 -6.008 0.665 1.00 0.00 H new ATOM 0 HA GLU A 30 5.601 -8.491 1.350 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.824 -9.595 -0.755 1.00 0.00 H new ATOM 0 HB3 GLU A 30 3.574 -9.390 0.456 1.00 0.00 H new ATOM 0 HG2 GLU A 30 2.947 -7.222 -0.906 1.00 0.00 H new ATOM 0 HG3 GLU A 30 3.880 -7.960 -2.192 1.00 0.00 H new ATOM 458 N THR A 31 6.177 -6.315 -1.023 1.00 0.00 N ATOM 459 CA THR A 31 7.275 -5.635 -1.741 1.00 0.00 C ATOM 460 C THR A 31 8.416 -5.228 -0.796 1.00 0.00 C ATOM 461 O THR A 31 9.584 -5.268 -1.182 1.00 0.00 O ATOM 462 CB THR A 31 6.741 -4.380 -2.467 1.00 0.00 C ATOM 463 OG1 THR A 31 5.694 -4.714 -3.347 1.00 0.00 O ATOM 464 CG2 THR A 31 7.796 -3.655 -3.306 1.00 0.00 C ATOM 0 H THR A 31 5.276 -5.852 -1.145 1.00 0.00 H new ATOM 0 HA THR A 31 7.673 -6.344 -2.467 1.00 0.00 H new ATOM 0 HB THR A 31 6.408 -3.722 -1.664 1.00 0.00 H new ATOM 0 HG1 THR A 31 4.865 -4.833 -2.839 1.00 0.00 H new ATOM 0 HG21 THR A 31 7.346 -2.785 -3.784 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.614 -3.332 -2.662 1.00 0.00 H new ATOM 0 HG23 THR A 31 8.181 -4.331 -4.070 1.00 0.00 H new ATOM 472 N PHE A 32 8.082 -4.867 0.452 1.00 0.00 N ATOM 473 CA PHE A 32 9.053 -4.571 1.514 1.00 0.00 C ATOM 474 C PHE A 32 8.601 -5.020 2.918 1.00 0.00 C ATOM 475 O PHE A 32 9.212 -4.637 3.910 1.00 0.00 O ATOM 476 CB PHE A 32 9.442 -3.084 1.450 1.00 0.00 C ATOM 477 CG PHE A 32 8.310 -2.081 1.632 1.00 0.00 C ATOM 478 CD1 PHE A 32 7.591 -1.605 0.516 1.00 0.00 C ATOM 479 CD2 PHE A 32 7.993 -1.593 2.916 1.00 0.00 C ATOM 480 CE1 PHE A 32 6.584 -0.634 0.679 1.00 0.00 C ATOM 481 CE2 PHE A 32 6.995 -0.617 3.078 1.00 0.00 C ATOM 482 CZ PHE A 32 6.306 -0.121 1.956 1.00 0.00 C ATOM 0 H PHE A 32 7.113 -4.771 0.756 1.00 0.00 H new ATOM 0 HA PHE A 32 9.943 -5.172 1.329 1.00 0.00 H new ATOM 0 HB2 PHE A 32 10.194 -2.894 2.216 1.00 0.00 H new ATOM 0 HB3 PHE A 32 9.914 -2.895 0.486 1.00 0.00 H new ATOM 0 HD1 PHE A 32 7.814 -1.987 -0.469 1.00 0.00 H new ATOM 0 HD2 PHE A 32 8.520 -1.971 3.780 1.00 0.00 H new ATOM 0 HE1 PHE A 32 6.026 -0.284 -0.177 1.00 0.00 H new ATOM 0 HE2 PHE A 32 6.757 -0.247 4.064 1.00 0.00 H new ATOM 0 HZ PHE A 32 5.564 0.654 2.077 1.00 0.00 H new ATOM 492 N GLN A 33 7.577 -5.886 2.999 1.00 0.00 N ATOM 493 CA GLN A 33 7.087 -6.510 4.243 1.00 0.00 C ATOM 494 C GLN A 33 6.522 -5.510 5.284 1.00 0.00 C ATOM 495 O GLN A 33 6.562 -5.786 6.482 1.00 0.00 O ATOM 496 CB GLN A 33 8.159 -7.451 4.840 1.00 0.00 C ATOM 497 CG GLN A 33 8.787 -8.461 3.859 1.00 0.00 C ATOM 498 CD GLN A 33 7.838 -9.571 3.453 1.00 0.00 C ATOM 499 OE1 GLN A 33 7.369 -10.335 4.281 1.00 0.00 O ATOM 500 NE2 GLN A 33 7.563 -9.734 2.172 1.00 0.00 N ATOM 0 H GLN A 33 7.050 -6.181 2.177 1.00 0.00 H new ATOM 0 HA GLN A 33 6.222 -7.111 3.962 1.00 0.00 H new ATOM 0 HB2 GLN A 33 8.957 -6.840 5.263 1.00 0.00 H new ATOM 0 HB3 GLN A 33 7.710 -8.005 5.665 1.00 0.00 H new ATOM 0 HG2 GLN A 33 9.119 -7.931 2.966 1.00 0.00 H new ATOM 0 HG3 GLN A 33 9.673 -8.900 4.318 1.00 0.00 H new ATOM 0 HE21 GLN A 33 7.956 -9.095 1.481 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.958 -10.499 1.874 1.00 0.00 H new ATOM 509 N ALA A 34 5.960 -4.388 4.807 1.00 0.00 N ATOM 510 CA ALA A 34 5.445 -3.240 5.570 1.00 0.00 C ATOM 511 C ALA A 34 6.433 -2.638 6.593 1.00 0.00 C ATOM 512 O ALA A 34 7.479 -2.138 6.125 1.00 0.00 O ATOM 513 CB ALA A 34 4.068 -3.588 6.155 1.00 0.00 C ATOM 514 OXT ALA A 34 6.098 -2.591 7.798 1.00 0.00 O ATOM 0 H ALA A 34 5.845 -4.249 3.803 1.00 0.00 H new ATOM 0 HA ALA A 34 5.320 -2.415 4.868 1.00 0.00 H new ATOM 0 HB1 ALA A 34 3.687 -2.737 6.720 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.378 -3.824 5.345 1.00 0.00 H new ATOM 0 HB3 ALA A 34 4.161 -4.450 6.816 1.00 0.00 H new