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 24:sc= 1.23 USER MOD Set 1.2: A 8 THR OG1 : rot 72:sc= 1.27 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 -39:sc= 0.0135 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0226 USER MOD Single : A 25 GLN : amide:sc= -0.0942 K(o=-0.094,f=-1) USER MOD Single : A 27 SER OG : rot 134:sc= 1.15 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 1.11 K(o=1.1,f=-0.0018) USER MOD ----------------------------------------------------------------- ATOM 10 N SER A 2 5.039 8.826 -0.605 1.00 0.00 N ATOM 11 CA SER A 2 5.729 8.146 -1.711 1.00 0.00 C ATOM 12 C SER A 2 7.217 7.791 -1.510 1.00 0.00 C ATOM 13 O SER A 2 7.938 7.645 -2.496 1.00 0.00 O ATOM 14 CB SER A 2 5.505 8.936 -3.018 1.00 0.00 C ATOM 15 OG SER A 2 4.135 9.259 -3.195 1.00 0.00 O ATOM 0 HA SER A 2 5.266 7.161 -1.758 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.097 9.851 -2.999 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.855 8.347 -3.866 1.00 0.00 H new ATOM 0 HG SER A 2 3.685 9.265 -2.324 1.00 0.00 H new ATOM 21 N TYR A 3 7.663 7.617 -0.255 1.00 0.00 N ATOM 22 CA TYR A 3 8.985 7.098 0.150 1.00 0.00 C ATOM 23 C TYR A 3 9.548 6.061 -0.840 1.00 0.00 C ATOM 24 O TYR A 3 9.025 4.946 -0.913 1.00 0.00 O ATOM 25 CB TYR A 3 8.874 6.502 1.565 1.00 0.00 C ATOM 26 CG TYR A 3 10.168 5.953 2.147 1.00 0.00 C ATOM 27 CD1 TYR A 3 10.532 4.609 1.925 1.00 0.00 C ATOM 28 CD2 TYR A 3 10.993 6.777 2.935 1.00 0.00 C ATOM 29 CE1 TYR A 3 11.720 4.095 2.479 1.00 0.00 C ATOM 30 CE2 TYR A 3 12.176 6.257 3.497 1.00 0.00 C ATOM 31 CZ TYR A 3 12.537 4.921 3.268 1.00 0.00 C ATOM 32 OH TYR A 3 13.682 4.425 3.818 1.00 0.00 O ATOM 0 H TYR A 3 7.081 7.847 0.550 1.00 0.00 H new ATOM 0 HA TYR A 3 9.690 7.929 0.147 1.00 0.00 H new ATOM 0 HB2 TYR A 3 8.492 7.272 2.236 1.00 0.00 H new ATOM 0 HB3 TYR A 3 8.136 5.700 1.546 1.00 0.00 H new ATOM 0 HD1 TYR A 3 9.897 3.971 1.328 1.00 0.00 H new ATOM 0 HD2 TYR A 3 10.720 7.807 3.109 1.00 0.00 H new ATOM 0 HE1 TYR A 3 12.002 3.068 2.298 1.00 0.00 H new ATOM 0 HE2 TYR A 3 12.806 6.889 4.106 1.00 0.00 H new ATOM 0 HH TYR A 3 14.129 5.129 4.333 1.00 0.00 H new ATOM 42 N ASP A 4 10.560 6.476 -1.620 1.00 0.00 N ATOM 43 CA ASP A 4 11.187 5.778 -2.761 1.00 0.00 C ATOM 44 C ASP A 4 10.233 4.905 -3.604 1.00 0.00 C ATOM 45 O ASP A 4 10.528 3.760 -3.933 1.00 0.00 O ATOM 46 CB ASP A 4 12.457 5.038 -2.289 1.00 0.00 C ATOM 47 CG ASP A 4 13.414 4.646 -3.431 1.00 0.00 C ATOM 48 OD1 ASP A 4 13.460 5.389 -4.440 1.00 0.00 O ATOM 49 OD2 ASP A 4 14.135 3.638 -3.252 1.00 0.00 O ATOM 0 H ASP A 4 10.999 7.382 -1.458 1.00 0.00 H new ATOM 0 HA ASP A 4 11.482 6.547 -3.475 1.00 0.00 H new ATOM 0 HB2 ASP A 4 12.992 5.671 -1.581 1.00 0.00 H new ATOM 0 HB3 ASP A 4 12.162 4.137 -1.751 1.00 0.00 H new ATOM 54 N ALA A 5 9.028 5.426 -3.869 1.00 0.00 N ATOM 55 CA ALA A 5 7.884 4.735 -4.477 1.00 0.00 C ATOM 56 C ALA A 5 7.402 3.447 -3.765 1.00 0.00 C ATOM 57 O ALA A 5 6.398 2.873 -4.177 1.00 0.00 O ATOM 58 CB ALA A 5 8.150 4.507 -5.972 1.00 0.00 C ATOM 0 H ALA A 5 8.813 6.399 -3.652 1.00 0.00 H new ATOM 0 HA ALA A 5 7.037 5.408 -4.345 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.298 3.994 -6.419 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.295 5.468 -6.466 1.00 0.00 H new ATOM 0 HB3 ALA A 5 9.045 3.897 -6.093 1.00 0.00 H new ATOM 64 N TYR A 6 8.033 3.018 -2.667 1.00 0.00 N ATOM 65 CA TYR A 6 7.624 1.860 -1.870 1.00 0.00 C ATOM 66 C TYR A 6 6.313 2.149 -1.131 1.00 0.00 C ATOM 67 O TYR A 6 5.330 1.431 -1.311 1.00 0.00 O ATOM 68 CB TYR A 6 8.733 1.499 -0.865 1.00 0.00 C ATOM 69 CG TYR A 6 9.898 0.660 -1.370 1.00 0.00 C ATOM 70 CD1 TYR A 6 10.226 0.570 -2.740 1.00 0.00 C ATOM 71 CD2 TYR A 6 10.674 -0.043 -0.429 1.00 0.00 C ATOM 72 CE1 TYR A 6 11.300 -0.237 -3.157 1.00 0.00 C ATOM 73 CE2 TYR A 6 11.747 -0.850 -0.848 1.00 0.00 C ATOM 74 CZ TYR A 6 12.052 -0.954 -2.215 1.00 0.00 C ATOM 75 OH TYR A 6 13.074 -1.753 -2.629 1.00 0.00 O ATOM 0 H TYR A 6 8.865 3.480 -2.299 1.00 0.00 H new ATOM 0 HA TYR A 6 7.461 1.015 -2.539 1.00 0.00 H new ATOM 0 HB2 TYR A 6 9.138 2.428 -0.464 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.272 0.967 -0.033 1.00 0.00 H new ATOM 0 HD1 TYR A 6 9.651 1.122 -3.469 1.00 0.00 H new ATOM 0 HD2 TYR A 6 10.444 0.038 0.623 1.00 0.00 H new ATOM 0 HE1 TYR A 6 11.546 -0.305 -4.206 1.00 0.00 H new ATOM 0 HE2 TYR A 6 12.335 -1.389 -0.120 1.00 0.00 H new ATOM 0 HH TYR A 6 13.493 -2.177 -1.851 1.00 0.00 H new ATOM 85 N ARG A 7 6.257 3.233 -0.340 1.00 0.00 N ATOM 86 CA ARG A 7 5.036 3.540 0.417 1.00 0.00 C ATOM 87 C ARG A 7 3.946 4.210 -0.433 1.00 0.00 C ATOM 88 O ARG A 7 2.829 4.338 0.053 1.00 0.00 O ATOM 89 CB ARG A 7 5.324 4.226 1.776 1.00 0.00 C ATOM 90 CG ARG A 7 5.252 5.764 1.908 1.00 0.00 C ATOM 91 CD ARG A 7 3.873 6.455 1.841 1.00 0.00 C ATOM 92 NE ARG A 7 2.785 5.720 2.517 1.00 0.00 N ATOM 93 CZ ARG A 7 2.442 5.759 3.801 1.00 0.00 C ATOM 94 NH1 ARG A 7 3.126 6.465 4.673 1.00 0.00 N ATOM 95 NH2 ARG A 7 1.407 5.087 4.255 1.00 0.00 N ATOM 0 H ARG A 7 7.022 3.895 -0.210 1.00 0.00 H new ATOM 0 HA ARG A 7 4.596 2.581 0.691 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.627 3.808 2.502 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.325 3.923 2.084 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.710 6.035 2.859 1.00 0.00 H new ATOM 0 HG3 ARG A 7 5.873 6.192 1.121 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.956 7.446 2.286 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.603 6.597 0.795 1.00 0.00 H new ATOM 0 HE ARG A 7 2.227 5.105 1.925 1.00 0.00 H new ATOM 0 HH11 ARG A 7 3.940 6.999 4.370 1.00 0.00 H new ATOM 0 HH12 ARG A 7 2.843 6.479 5.653 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.848 4.520 3.618 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.163 5.133 5.244 1.00 0.00 H new ATOM 109 N THR A 8 4.213 4.617 -1.684 1.00 0.00 N ATOM 110 CA THR A 8 3.223 5.351 -2.498 1.00 0.00 C ATOM 111 C THR A 8 1.932 4.563 -2.762 1.00 0.00 C ATOM 112 O THR A 8 0.884 5.174 -2.959 1.00 0.00 O ATOM 113 CB THR A 8 3.810 5.855 -3.829 1.00 0.00 C ATOM 114 OG1 THR A 8 3.098 7.012 -4.220 1.00 0.00 O ATOM 115 CG2 THR A 8 3.788 4.858 -4.992 1.00 0.00 C ATOM 0 H THR A 8 5.102 4.452 -2.155 1.00 0.00 H new ATOM 0 HA THR A 8 2.957 6.213 -1.886 1.00 0.00 H new ATOM 0 HB THR A 8 4.865 6.042 -3.628 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.341 7.759 -3.634 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.226 5.321 -5.876 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.364 3.973 -4.723 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.759 4.570 -5.205 1.00 0.00 H new ATOM 123 N ASP A 9 2.008 3.223 -2.741 1.00 0.00 N ATOM 124 CA ASP A 9 0.846 2.328 -2.705 1.00 0.00 C ATOM 125 C ASP A 9 0.252 2.271 -1.286 1.00 0.00 C ATOM 126 O ASP A 9 -0.915 2.598 -1.078 1.00 0.00 O ATOM 127 CB ASP A 9 1.306 0.946 -3.201 1.00 0.00 C ATOM 128 CG ASP A 9 0.205 -0.121 -3.218 1.00 0.00 C ATOM 129 OD1 ASP A 9 -0.365 -0.363 -2.134 1.00 0.00 O ATOM 130 OD2 ASP A 9 0.037 -0.774 -4.275 1.00 0.00 O ATOM 0 H ASP A 9 2.898 2.724 -2.749 1.00 0.00 H new ATOM 0 HA ASP A 9 0.051 2.695 -3.354 1.00 0.00 H new ATOM 0 HB2 ASP A 9 1.709 1.051 -4.208 1.00 0.00 H new ATOM 0 HB3 ASP A 9 2.121 0.599 -2.566 1.00 0.00 H new ATOM 135 N CYS A 10 1.109 1.997 -0.293 1.00 0.00 N ATOM 136 CA CYS A 10 0.809 1.991 1.145 1.00 0.00 C ATOM 137 C CYS A 10 0.205 3.297 1.694 1.00 0.00 C ATOM 138 O CYS A 10 -0.217 3.366 2.848 1.00 0.00 O ATOM 139 CB CYS A 10 2.095 1.667 1.909 1.00 0.00 C ATOM 140 SG CYS A 10 1.810 0.801 3.475 1.00 0.00 S ATOM 0 H CYS A 10 2.083 1.761 -0.482 1.00 0.00 H new ATOM 0 HA CYS A 10 0.038 1.234 1.291 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.739 1.055 1.277 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.632 2.594 2.109 1.00 0.00 H new ATOM 145 N GLU A 11 0.224 4.375 0.910 1.00 0.00 N ATOM 146 CA GLU A 11 -0.509 5.626 1.125 1.00 0.00 C ATOM 147 C GLU A 11 -2.032 5.410 1.055 1.00 0.00 C ATOM 148 O GLU A 11 -2.750 5.875 1.941 1.00 0.00 O ATOM 149 CB GLU A 11 -0.015 6.664 0.093 1.00 0.00 C ATOM 150 CG GLU A 11 0.126 8.073 0.673 1.00 0.00 C ATOM 151 CD GLU A 11 1.179 8.872 -0.083 1.00 0.00 C ATOM 152 OE1 GLU A 11 2.383 8.566 0.049 1.00 0.00 O ATOM 153 OE2 GLU A 11 0.821 9.864 -0.754 1.00 0.00 O ATOM 0 H GLU A 11 0.784 4.401 0.058 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.311 6.002 2.129 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.949 6.343 -0.302 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.710 6.692 -0.746 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.833 8.589 0.622 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.399 8.011 1.727 1.00 0.00 H new ATOM 160 N GLU A 12 -2.523 4.603 0.097 1.00 0.00 N ATOM 161 CA GLU A 12 -3.950 4.229 -0.024 1.00 0.00 C ATOM 162 C GLU A 12 -4.436 3.408 1.166 1.00 0.00 C ATOM 163 O GLU A 12 -5.550 3.606 1.655 1.00 0.00 O ATOM 164 CB GLU A 12 -4.221 3.420 -1.306 1.00 0.00 C ATOM 165 CG GLU A 12 -4.016 4.245 -2.583 1.00 0.00 C ATOM 166 CD GLU A 12 -5.105 3.952 -3.607 1.00 0.00 C ATOM 167 OE1 GLU A 12 -5.399 2.764 -3.860 1.00 0.00 O ATOM 168 OE2 GLU A 12 -5.708 4.926 -4.109 1.00 0.00 O ATOM 0 H GLU A 12 -1.936 4.186 -0.625 1.00 0.00 H new ATOM 0 HA GLU A 12 -4.496 5.172 -0.058 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -3.561 2.553 -1.329 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -5.243 3.042 -1.283 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -4.020 5.307 -2.338 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -3.039 4.020 -3.012 1.00 0.00 H new ATOM 175 N LEU A 13 -3.567 2.536 1.682 1.00 0.00 N ATOM 176 CA LEU A 13 -3.812 1.671 2.843 1.00 0.00 C ATOM 177 C LEU A 13 -4.064 2.466 4.148 1.00 0.00 C ATOM 178 O LEU A 13 -4.503 1.897 5.153 1.00 0.00 O ATOM 179 CB LEU A 13 -2.652 0.667 3.003 1.00 0.00 C ATOM 180 CG LEU A 13 -2.654 -0.501 1.994 1.00 0.00 C ATOM 181 CD1 LEU A 13 -2.554 -0.068 0.533 1.00 0.00 C ATOM 182 CD2 LEU A 13 -1.476 -1.432 2.288 1.00 0.00 C ATOM 0 H LEU A 13 -2.635 2.406 1.288 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.734 1.121 2.653 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.709 1.206 2.909 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.685 0.255 4.012 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.616 -0.997 2.121 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.562 -0.949 -0.109 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.402 0.570 0.284 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.627 0.484 0.380 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.477 -2.257 1.575 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.542 -0.877 2.198 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.568 -1.827 3.300 1.00 0.00 H new ATOM 194 N SER A 14 -3.853 3.790 4.126 1.00 0.00 N ATOM 195 CA SER A 14 -4.186 4.698 5.226 1.00 0.00 C ATOM 196 C SER A 14 -5.502 5.486 5.010 1.00 0.00 C ATOM 197 O SER A 14 -5.989 6.114 5.949 1.00 0.00 O ATOM 198 CB SER A 14 -2.999 5.630 5.487 1.00 0.00 C ATOM 199 OG SER A 14 -3.030 6.107 6.818 1.00 0.00 O ATOM 0 H SER A 14 -3.438 4.266 3.325 1.00 0.00 H new ATOM 0 HA SER A 14 -4.373 4.088 6.110 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.065 5.099 5.306 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.028 6.469 4.792 1.00 0.00 H new ATOM 0 HG SER A 14 -3.956 6.299 7.075 1.00 0.00 H new ATOM 205 N GLY A 15 -6.141 5.415 3.825 1.00 0.00 N ATOM 206 CA GLY A 15 -7.369 6.182 3.542 1.00 0.00 C ATOM 207 C GLY A 15 -8.250 5.629 2.416 1.00 0.00 C ATOM 208 O GLY A 15 -9.393 5.250 2.671 1.00 0.00 O ATOM 0 H GLY A 15 -5.826 4.834 3.048 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.964 6.231 4.454 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.088 7.204 3.290 1.00 0.00 H new ATOM 212 N ALA A 16 -7.722 5.513 1.191 1.00 0.00 N ATOM 213 CA ALA A 16 -8.458 4.946 0.049 1.00 0.00 C ATOM 214 C ALA A 16 -8.802 3.447 0.210 1.00 0.00 C ATOM 215 O ALA A 16 -9.667 2.940 -0.506 1.00 0.00 O ATOM 216 CB ALA A 16 -7.686 5.209 -1.246 1.00 0.00 C ATOM 0 H ALA A 16 -6.773 5.809 0.962 1.00 0.00 H new ATOM 0 HA ALA A 16 -9.421 5.454 0.008 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -8.234 4.788 -2.088 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -7.571 6.283 -1.389 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.702 4.744 -1.184 1.00 0.00 H new ATOM 222 N ARG A 17 -8.196 2.760 1.192 1.00 0.00 N ATOM 223 CA ARG A 17 -8.543 1.413 1.674 1.00 0.00 C ATOM 224 C ARG A 17 -10.050 1.095 1.647 1.00 0.00 C ATOM 225 O ARG A 17 -10.427 0.026 1.171 1.00 0.00 O ATOM 226 CB ARG A 17 -7.964 1.190 3.084 1.00 0.00 C ATOM 227 CG ARG A 17 -8.448 2.199 4.142 1.00 0.00 C ATOM 228 CD ARG A 17 -7.865 1.880 5.514 1.00 0.00 C ATOM 229 NE ARG A 17 -8.078 3.001 6.444 1.00 0.00 N ATOM 230 CZ ARG A 17 -7.228 3.431 7.370 1.00 0.00 C ATOM 231 NH1 ARG A 17 -6.024 2.920 7.517 1.00 0.00 N ATOM 232 NH2 ARG A 17 -7.585 4.404 8.178 1.00 0.00 N ATOM 0 H ARG A 17 -7.404 3.153 1.701 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.090 0.716 0.969 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -8.224 0.184 3.414 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.876 1.236 3.028 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.158 3.207 3.846 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -9.537 2.182 4.193 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.330 0.978 5.911 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.798 1.675 5.423 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.966 3.497 6.370 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.713 2.164 6.907 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.402 3.280 8.241 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.510 4.825 8.092 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.937 4.739 8.891 1.00 0.00 H new ATOM 246 N THR A 18 -10.902 2.041 2.063 1.00 0.00 N ATOM 247 CA THR A 18 -12.374 1.940 2.106 1.00 0.00 C ATOM 248 C THR A 18 -13.012 1.630 0.740 1.00 0.00 C ATOM 249 O THR A 18 -14.142 1.155 0.675 1.00 0.00 O ATOM 250 CB THR A 18 -12.954 3.261 2.653 1.00 0.00 C ATOM 251 OG1 THR A 18 -12.196 3.715 3.754 1.00 0.00 O ATOM 252 CG2 THR A 18 -14.408 3.166 3.117 1.00 0.00 C ATOM 0 H THR A 18 -10.570 2.946 2.397 1.00 0.00 H new ATOM 0 HA THR A 18 -12.614 1.101 2.758 1.00 0.00 H new ATOM 0 HB THR A 18 -12.910 3.951 1.810 1.00 0.00 H new ATOM 0 HG1 THR A 18 -12.575 4.554 4.088 1.00 0.00 H new ATOM 0 HG21 THR A 18 -14.736 4.138 3.486 1.00 0.00 H new ATOM 0 HG22 THR A 18 -15.038 2.864 2.280 1.00 0.00 H new ATOM 0 HG23 THR A 18 -14.488 2.429 3.916 1.00 0.00 H new ATOM 260 N PHE A 19 -12.265 1.849 -0.348 1.00 0.00 N ATOM 261 CA PHE A 19 -12.671 1.633 -1.737 1.00 0.00 C ATOM 262 C PHE A 19 -11.712 0.667 -2.463 1.00 0.00 C ATOM 263 O PHE A 19 -11.713 0.604 -3.692 1.00 0.00 O ATOM 264 CB PHE A 19 -12.742 3.000 -2.439 1.00 0.00 C ATOM 265 CG PHE A 19 -13.425 4.084 -1.622 1.00 0.00 C ATOM 266 CD1 PHE A 19 -14.820 4.049 -1.425 1.00 0.00 C ATOM 267 CD2 PHE A 19 -12.658 5.089 -0.999 1.00 0.00 C ATOM 268 CE1 PHE A 19 -15.442 5.016 -0.616 1.00 0.00 C ATOM 269 CE2 PHE A 19 -13.282 6.055 -0.190 1.00 0.00 C ATOM 270 CZ PHE A 19 -14.674 6.019 -0.001 1.00 0.00 C ATOM 0 H PHE A 19 -11.310 2.201 -0.277 1.00 0.00 H new ATOM 0 HA PHE A 19 -13.653 1.161 -1.763 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -11.730 3.325 -2.680 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -13.273 2.884 -3.384 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -15.412 3.278 -1.896 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -11.588 5.117 -1.143 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -16.511 4.988 -0.467 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -12.692 6.824 0.286 1.00 0.00 H new ATOM 0 HZ PHE A 19 -15.154 6.763 0.618 1.00 0.00 H new ATOM 280 N ARG A 20 -10.865 -0.047 -1.704 1.00 0.00 N ATOM 281 CA ARG A 20 -9.827 -0.967 -2.185 1.00 0.00 C ATOM 282 C ARG A 20 -9.884 -2.287 -1.397 1.00 0.00 C ATOM 283 O ARG A 20 -10.268 -3.309 -1.955 1.00 0.00 O ATOM 284 CB ARG A 20 -8.419 -0.335 -2.019 1.00 0.00 C ATOM 285 CG ARG A 20 -7.847 0.500 -3.173 1.00 0.00 C ATOM 286 CD ARG A 20 -8.797 1.585 -3.673 1.00 0.00 C ATOM 287 NE ARG A 20 -8.095 2.680 -4.350 1.00 0.00 N ATOM 288 CZ ARG A 20 -8.662 3.607 -5.108 1.00 0.00 C ATOM 289 NH1 ARG A 20 -9.932 3.540 -5.455 1.00 0.00 N ATOM 290 NH2 ARG A 20 -7.958 4.632 -5.517 1.00 0.00 N ATOM 0 H ARG A 20 -10.889 0.006 -0.686 1.00 0.00 H new ATOM 0 HA ARG A 20 -10.009 -1.163 -3.242 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.443 0.299 -1.132 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.716 -1.142 -1.815 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.917 0.966 -2.847 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.598 -0.163 -4.002 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.520 1.142 -4.359 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.361 1.986 -2.831 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.084 2.733 -4.227 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.507 2.759 -5.139 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.340 4.269 -6.040 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -6.977 4.715 -5.252 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.391 5.348 -6.101 1.00 0.00 H new ATOM 304 N LEU A 21 -9.456 -2.263 -0.127 1.00 0.00 N ATOM 305 CA LEU A 21 -9.115 -3.350 0.809 1.00 0.00 C ATOM 306 C LEU A 21 -8.485 -4.681 0.300 1.00 0.00 C ATOM 307 O LEU A 21 -8.106 -5.513 1.122 1.00 0.00 O ATOM 308 CB LEU A 21 -10.251 -3.527 1.834 1.00 0.00 C ATOM 309 CG LEU A 21 -11.658 -3.828 1.286 1.00 0.00 C ATOM 310 CD1 LEU A 21 -11.753 -5.200 0.616 1.00 0.00 C ATOM 311 CD2 LEU A 21 -12.657 -3.780 2.446 1.00 0.00 C ATOM 0 H LEU A 21 -9.323 -1.361 0.330 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.208 -2.977 1.285 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.972 -4.336 2.510 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.310 -2.618 2.432 1.00 0.00 H new ATOM 0 HG LEU A 21 -11.882 -3.077 0.529 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -12.767 -5.356 0.249 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -11.054 -5.246 -0.219 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -11.505 -5.976 1.340 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -13.659 -3.992 2.072 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.383 -4.525 3.193 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -12.641 -2.789 2.899 1.00 0.00 H new ATOM 323 N ALA A 22 -8.292 -4.871 -1.011 1.00 0.00 N ATOM 324 CA ALA A 22 -7.564 -5.998 -1.603 1.00 0.00 C ATOM 325 C ALA A 22 -6.600 -5.612 -2.753 1.00 0.00 C ATOM 326 O ALA A 22 -5.443 -6.019 -2.661 1.00 0.00 O ATOM 327 CB ALA A 22 -8.558 -7.092 -2.015 1.00 0.00 C ATOM 0 H ALA A 22 -8.651 -4.222 -1.712 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.900 -6.386 -0.831 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.016 -7.929 -2.455 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -9.106 -7.435 -1.137 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -9.259 -6.690 -2.746 1.00 0.00 H new ATOM 333 N PRO A 23 -6.968 -4.807 -3.784 1.00 0.00 N ATOM 334 CA PRO A 23 -6.069 -4.467 -4.900 1.00 0.00 C ATOM 335 C PRO A 23 -4.748 -3.813 -4.478 1.00 0.00 C ATOM 336 O PRO A 23 -3.702 -4.149 -5.021 1.00 0.00 O ATOM 337 CB PRO A 23 -6.862 -3.537 -5.828 1.00 0.00 C ATOM 338 CG PRO A 23 -8.313 -3.896 -5.533 1.00 0.00 C ATOM 339 CD PRO A 23 -8.271 -4.212 -4.041 1.00 0.00 C ATOM 0 HA PRO A 23 -5.763 -5.390 -5.393 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -6.657 -2.488 -5.616 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.611 -3.706 -6.875 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -8.990 -3.071 -5.755 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -8.648 -4.751 -6.121 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -8.409 -3.308 -3.448 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -9.072 -4.898 -3.767 1.00 0.00 H new ATOM 347 N ALA A 24 -4.805 -2.907 -3.493 1.00 0.00 N ATOM 348 CA ALA A 24 -3.630 -2.220 -2.945 1.00 0.00 C ATOM 349 C ALA A 24 -3.008 -2.981 -1.751 1.00 0.00 C ATOM 350 O ALA A 24 -1.800 -2.932 -1.524 1.00 0.00 O ATOM 351 CB ALA A 24 -4.047 -0.796 -2.559 1.00 0.00 C ATOM 0 H ALA A 24 -5.680 -2.628 -3.049 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.848 -2.183 -3.703 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.189 -0.264 -2.148 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -4.410 -0.271 -3.443 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.839 -0.839 -1.811 1.00 0.00 H new ATOM 357 N GLN A 25 -3.796 -3.789 -1.023 1.00 0.00 N ATOM 358 CA GLN A 25 -3.299 -4.712 0.016 1.00 0.00 C ATOM 359 C GLN A 25 -2.593 -5.947 -0.593 1.00 0.00 C ATOM 360 O GLN A 25 -2.790 -7.085 -0.166 1.00 0.00 O ATOM 361 CB GLN A 25 -4.411 -5.044 1.030 1.00 0.00 C ATOM 362 CG GLN A 25 -4.714 -3.804 1.893 1.00 0.00 C ATOM 363 CD GLN A 25 -5.687 -4.044 3.031 1.00 0.00 C ATOM 364 OE1 GLN A 25 -6.665 -3.331 3.182 1.00 0.00 O ATOM 365 NE2 GLN A 25 -5.412 -4.995 3.904 1.00 0.00 N ATOM 0 H GLN A 25 -4.809 -3.822 -1.139 1.00 0.00 H new ATOM 0 HA GLN A 25 -2.518 -4.209 0.586 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.312 -5.363 0.505 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.101 -5.874 1.665 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -3.778 -3.429 2.307 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -5.115 -3.020 1.250 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -4.592 -5.588 3.771 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -6.019 -5.137 4.711 1.00 0.00 H new ATOM 374 N TRP A 26 -1.753 -5.685 -1.594 1.00 0.00 N ATOM 375 CA TRP A 26 -0.965 -6.626 -2.387 1.00 0.00 C ATOM 376 C TRP A 26 0.452 -6.070 -2.685 1.00 0.00 C ATOM 377 O TRP A 26 1.162 -6.577 -3.554 1.00 0.00 O ATOM 378 CB TRP A 26 -1.761 -6.926 -3.664 1.00 0.00 C ATOM 379 CG TRP A 26 -1.286 -8.115 -4.433 1.00 0.00 C ATOM 380 CD1 TRP A 26 -0.655 -8.084 -5.627 1.00 0.00 C ATOM 381 CD2 TRP A 26 -1.335 -9.521 -4.044 1.00 0.00 C ATOM 382 NE1 TRP A 26 -0.314 -9.365 -6.007 1.00 0.00 N ATOM 383 CE2 TRP A 26 -0.703 -10.293 -5.064 1.00 0.00 C ATOM 384 CE3 TRP A 26 -1.832 -10.218 -2.921 1.00 0.00 C ATOM 385 CZ2 TRP A 26 -0.573 -11.687 -4.977 1.00 0.00 C ATOM 386 CZ3 TRP A 26 -1.707 -11.618 -2.824 1.00 0.00 C ATOM 387 CH2 TRP A 26 -1.084 -12.352 -3.849 1.00 0.00 C ATOM 0 H TRP A 26 -1.593 -4.724 -1.897 1.00 0.00 H new ATOM 0 HA TRP A 26 -0.799 -7.551 -1.835 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -2.807 -7.078 -3.396 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -1.722 -6.052 -4.313 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -0.449 -7.191 -6.198 1.00 0.00 H new ATOM 0 HE1 TRP A 26 0.166 -9.597 -6.877 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -2.315 -9.670 -2.125 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -0.087 -12.242 -5.766 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -2.093 -12.131 -1.956 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -0.998 -13.426 -3.770 1.00 0.00 H new ATOM 398 N SER A 27 0.847 -5.007 -1.967 1.00 0.00 N ATOM 399 CA SER A 27 2.097 -4.277 -2.183 1.00 0.00 C ATOM 400 C SER A 27 2.859 -3.998 -0.877 1.00 0.00 C ATOM 401 O SER A 27 3.937 -4.546 -0.672 1.00 0.00 O ATOM 402 CB SER A 27 1.792 -2.945 -2.880 1.00 0.00 C ATOM 403 OG SER A 27 1.080 -3.066 -4.096 1.00 0.00 O ATOM 0 H SER A 27 0.290 -4.625 -1.203 1.00 0.00 H new ATOM 0 HA SER A 27 2.734 -4.907 -2.803 1.00 0.00 H new ATOM 0 HB2 SER A 27 1.218 -2.317 -2.199 1.00 0.00 H new ATOM 0 HB3 SER A 27 2.732 -2.428 -3.074 1.00 0.00 H new ATOM 0 HG SER A 27 0.350 -2.412 -4.114 1.00 0.00 H new ATOM 409 N CYS A 28 2.338 -3.168 0.038 1.00 0.00 N ATOM 410 CA CYS A 28 3.122 -2.657 1.175 1.00 0.00 C ATOM 411 C CYS A 28 3.785 -3.754 2.034 1.00 0.00 C ATOM 412 O CYS A 28 4.963 -3.675 2.384 1.00 0.00 O ATOM 413 CB CYS A 28 2.195 -1.780 2.012 1.00 0.00 C ATOM 414 SG CYS A 28 3.029 -0.810 3.288 1.00 0.00 S ATOM 0 H CYS A 28 1.374 -2.835 0.014 1.00 0.00 H new ATOM 0 HA CYS A 28 3.962 -2.085 0.781 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.661 -1.100 1.348 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.447 -2.414 2.487 1.00 0.00 H new ATOM 419 N ARG A 29 3.036 -4.824 2.308 1.00 0.00 N ATOM 420 CA ARG A 29 3.472 -5.968 3.112 1.00 0.00 C ATOM 421 C ARG A 29 4.259 -7.036 2.321 1.00 0.00 C ATOM 422 O ARG A 29 4.579 -8.077 2.893 1.00 0.00 O ATOM 423 CB ARG A 29 2.251 -6.568 3.836 1.00 0.00 C ATOM 424 CG ARG A 29 1.233 -7.153 2.851 1.00 0.00 C ATOM 425 CD ARG A 29 -0.008 -7.728 3.524 1.00 0.00 C ATOM 426 NE ARG A 29 -1.005 -8.123 2.512 1.00 0.00 N ATOM 427 CZ ARG A 29 -2.161 -8.731 2.757 1.00 0.00 C ATOM 428 NH1 ARG A 29 -2.486 -9.144 3.966 1.00 0.00 N ATOM 429 NH2 ARG A 29 -3.036 -8.915 1.799 1.00 0.00 N ATOM 0 H ARG A 29 2.080 -4.921 1.966 1.00 0.00 H new ATOM 0 HA ARG A 29 4.190 -5.597 3.843 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.583 -7.348 4.521 1.00 0.00 H new ATOM 0 HB3 ARG A 29 1.771 -5.797 4.439 1.00 0.00 H new ATOM 0 HG2 ARG A 29 0.929 -6.375 2.151 1.00 0.00 H new ATOM 0 HG3 ARG A 29 1.715 -7.937 2.266 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.266 -8.592 4.130 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -0.439 -6.989 4.199 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.788 -7.911 1.538 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.843 -9.000 4.744 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.381 -9.608 4.123 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -2.833 -8.590 0.854 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -3.920 -9.383 1.999 1.00 0.00 H new ATOM 443 N GLU A 30 4.587 -6.810 1.037 1.00 0.00 N ATOM 444 CA GLU A 30 5.246 -7.824 0.182 1.00 0.00 C ATOM 445 C GLU A 30 6.249 -7.290 -0.851 1.00 0.00 C ATOM 446 O GLU A 30 7.257 -7.949 -1.082 1.00 0.00 O ATOM 447 CB GLU A 30 4.204 -8.760 -0.462 1.00 0.00 C ATOM 448 CG GLU A 30 3.060 -8.070 -1.222 1.00 0.00 C ATOM 449 CD GLU A 30 1.701 -8.365 -0.589 1.00 0.00 C ATOM 450 OE1 GLU A 30 1.290 -9.544 -0.606 1.00 0.00 O ATOM 451 OE2 GLU A 30 1.072 -7.408 -0.081 1.00 0.00 O ATOM 0 H GLU A 30 4.406 -5.926 0.561 1.00 0.00 H new ATOM 0 HA GLU A 30 5.872 -8.393 0.869 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.721 -9.428 -1.151 1.00 0.00 H new ATOM 0 HB3 GLU A 30 3.771 -9.383 0.321 1.00 0.00 H new ATOM 0 HG2 GLU A 30 3.229 -6.993 -1.235 1.00 0.00 H new ATOM 0 HG3 GLU A 30 3.058 -8.405 -2.259 1.00 0.00 H new ATOM 458 N THR A 31 6.083 -6.069 -1.366 1.00 0.00 N ATOM 459 CA THR A 31 7.122 -5.338 -2.116 1.00 0.00 C ATOM 460 C THR A 31 8.349 -5.046 -1.238 1.00 0.00 C ATOM 461 O THR A 31 9.477 -5.057 -1.727 1.00 0.00 O ATOM 462 CB THR A 31 6.560 -4.002 -2.649 1.00 0.00 C ATOM 463 OG1 THR A 31 5.440 -4.231 -3.470 1.00 0.00 O ATOM 464 CG2 THR A 31 7.554 -3.176 -3.471 1.00 0.00 C ATOM 0 H THR A 31 5.211 -5.548 -1.275 1.00 0.00 H new ATOM 0 HA THR A 31 7.428 -5.972 -2.948 1.00 0.00 H new ATOM 0 HB THR A 31 6.309 -3.436 -1.752 1.00 0.00 H new ATOM 0 HG1 THR A 31 5.095 -3.375 -3.798 1.00 0.00 H new ATOM 0 HG21 THR A 31 7.074 -2.256 -3.804 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.420 -2.932 -2.856 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.876 -3.752 -4.339 1.00 0.00 H new ATOM 472 N PHE A 32 8.126 -4.795 0.061 1.00 0.00 N ATOM 473 CA PHE A 32 9.186 -4.518 1.040 1.00 0.00 C ATOM 474 C PHE A 32 8.889 -5.032 2.465 1.00 0.00 C ATOM 475 O PHE A 32 9.644 -4.734 3.386 1.00 0.00 O ATOM 476 CB PHE A 32 9.503 -3.015 1.029 1.00 0.00 C ATOM 477 CG PHE A 32 8.387 -2.102 1.506 1.00 0.00 C ATOM 478 CD1 PHE A 32 7.411 -1.638 0.602 1.00 0.00 C ATOM 479 CD2 PHE A 32 8.337 -1.687 2.852 1.00 0.00 C ATOM 480 CE1 PHE A 32 6.398 -0.765 1.041 1.00 0.00 C ATOM 481 CE2 PHE A 32 7.335 -0.803 3.283 1.00 0.00 C ATOM 482 CZ PHE A 32 6.370 -0.334 2.375 1.00 0.00 C ATOM 0 H PHE A 32 7.190 -4.779 0.466 1.00 0.00 H new ATOM 0 HA PHE A 32 10.064 -5.085 0.730 1.00 0.00 H new ATOM 0 HB2 PHE A 32 10.380 -2.843 1.653 1.00 0.00 H new ATOM 0 HB3 PHE A 32 9.774 -2.727 0.013 1.00 0.00 H new ATOM 0 HD1 PHE A 32 7.440 -1.953 -0.431 1.00 0.00 H new ATOM 0 HD2 PHE A 32 9.072 -2.050 3.555 1.00 0.00 H new ATOM 0 HE1 PHE A 32 5.641 -0.426 0.349 1.00 0.00 H new ATOM 0 HE2 PHE A 32 7.306 -0.483 4.314 1.00 0.00 H new ATOM 0 HZ PHE A 32 5.608 0.357 2.704 1.00 0.00 H new ATOM 492 N GLN A 33 7.830 -5.838 2.642 1.00 0.00 N ATOM 493 CA GLN A 33 7.461 -6.479 3.918 1.00 0.00 C ATOM 494 C GLN A 33 7.141 -5.495 5.069 1.00 0.00 C ATOM 495 O GLN A 33 7.386 -5.811 6.232 1.00 0.00 O ATOM 496 CB GLN A 33 8.474 -7.584 4.293 1.00 0.00 C ATOM 497 CG GLN A 33 8.588 -8.704 3.239 1.00 0.00 C ATOM 498 CD GLN A 33 7.828 -9.960 3.624 1.00 0.00 C ATOM 499 OE1 GLN A 33 8.422 -10.950 4.020 1.00 0.00 O ATOM 500 NE2 GLN A 33 6.513 -9.980 3.521 1.00 0.00 N ATOM 0 H GLN A 33 7.189 -6.069 1.883 1.00 0.00 H new ATOM 0 HA GLN A 33 6.501 -6.967 3.752 1.00 0.00 H new ATOM 0 HB2 GLN A 33 9.455 -7.131 4.437 1.00 0.00 H new ATOM 0 HB3 GLN A 33 8.182 -8.023 5.247 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.212 -8.337 2.284 1.00 0.00 H new ATOM 0 HG3 GLN A 33 9.639 -8.952 3.093 1.00 0.00 H new ATOM 0 HE21 GLN A 33 6.015 -9.154 3.190 1.00 0.00 H new ATOM 0 HE22 GLN A 33 5.995 -10.822 3.772 1.00 0.00 H new ATOM 509 N ALA A 34 6.512 -4.357 4.730 1.00 0.00 N ATOM 510 CA ALA A 34 6.057 -3.292 5.637 1.00 0.00 C ATOM 511 C ALA A 34 7.153 -2.715 6.562 1.00 0.00 C ATOM 512 O ALA A 34 8.233 -2.385 6.030 1.00 0.00 O ATOM 513 CB ALA A 34 4.800 -3.770 6.381 1.00 0.00 C ATOM 514 OXT ALA A 34 6.866 -2.518 7.768 1.00 0.00 O ATOM 0 H ALA A 34 6.295 -4.144 3.756 1.00 0.00 H new ATOM 0 HA ALA A 34 5.795 -2.427 5.028 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.456 -2.986 7.056 1.00 0.00 H new ATOM 0 HB2 ALA A 34 4.015 -3.998 5.660 1.00 0.00 H new ATOM 0 HB3 ALA A 34 5.036 -4.666 6.956 1.00 0.00 H new