USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 0 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 11 HIS : no HD1:sc= -9.34! C(o=-19!,f=-20!) USER MOD Set 1.2: A 15 HIS : no HE2:sc= -9.94! C(o=-19!,f=-24!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -167:sc= -0.145 (180deg=-0.264) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -166:sc= -3.19! USER MOD ----------------------------------------------------------------- ATOM 29 N PHE A 5 -10.771 -1.396 -2.019 1.00 0.00 N ATOM 30 CA PHE A 5 -9.688 -0.910 -1.130 1.00 0.00 C ATOM 31 C PHE A 5 -9.036 -2.085 -0.382 1.00 0.00 C ATOM 32 O PHE A 5 -7.939 -1.963 0.106 1.00 0.00 O ATOM 33 CB PHE A 5 -10.346 0.138 -0.187 1.00 0.00 C ATOM 34 CG PHE A 5 -10.163 -0.223 1.274 1.00 0.00 C ATOM 35 CD1 PHE A 5 -11.028 -1.137 1.885 1.00 0.00 C ATOM 36 CD2 PHE A 5 -9.126 0.362 2.017 1.00 0.00 C ATOM 37 CE1 PHE A 5 -10.858 -1.468 3.235 1.00 0.00 C ATOM 38 CE2 PHE A 5 -8.958 0.030 3.367 1.00 0.00 C ATOM 39 CZ PHE A 5 -9.824 -0.885 3.975 1.00 0.00 C ATOM 0 HA PHE A 5 -8.872 -0.442 -1.681 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -9.911 1.120 -0.376 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -11.410 0.212 -0.412 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -11.827 -1.588 1.315 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -8.457 1.068 1.547 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -11.526 -2.174 3.705 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -8.160 0.480 3.939 1.00 0.00 H new ATOM 0 HZ PHE A 5 -9.694 -1.141 5.016 1.00 0.00 H new ATOM 40 N PHE A 6 -9.643 -3.248 -0.308 1.00 0.00 N ATOM 41 CA PHE A 6 -8.935 -4.334 0.402 1.00 0.00 C ATOM 42 C PHE A 6 -7.665 -4.678 -0.385 1.00 0.00 C ATOM 43 O PHE A 6 -6.576 -4.673 0.156 1.00 0.00 O ATOM 44 CB PHE A 6 -9.918 -5.515 0.491 1.00 0.00 C ATOM 45 CG PHE A 6 -10.660 -5.443 1.804 1.00 0.00 C ATOM 46 CD1 PHE A 6 -11.576 -4.410 2.036 1.00 0.00 C ATOM 47 CD2 PHE A 6 -10.432 -6.412 2.790 1.00 0.00 C ATOM 48 CE1 PHE A 6 -12.264 -4.346 3.254 1.00 0.00 C ATOM 49 CE2 PHE A 6 -11.121 -6.347 4.007 1.00 0.00 C ATOM 50 CZ PHE A 6 -12.037 -5.314 4.239 1.00 0.00 C ATOM 0 H PHE A 6 -10.559 -3.477 -0.694 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.624 -4.057 1.409 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -10.622 -5.482 -0.341 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -9.379 -6.459 0.415 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -11.752 -3.663 1.276 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.725 -7.209 2.611 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -12.970 -3.549 3.433 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -10.946 -7.094 4.767 1.00 0.00 H new ATOM 0 HZ PHE A 6 -12.568 -5.264 5.178 1.00 0.00 H new ATOM 51 N LYS A 7 -7.771 -4.928 -1.668 1.00 0.00 N ATOM 52 CA LYS A 7 -6.550 -5.243 -2.449 1.00 0.00 C ATOM 53 C LYS A 7 -5.927 -3.969 -2.998 1.00 0.00 C ATOM 54 O LYS A 7 -4.735 -3.750 -2.871 1.00 0.00 O ATOM 55 CB LYS A 7 -7.022 -6.149 -3.587 1.00 0.00 C ATOM 56 CG LYS A 7 -5.815 -6.618 -4.402 1.00 0.00 C ATOM 57 CD LYS A 7 -6.235 -6.843 -5.855 1.00 0.00 C ATOM 58 CE LYS A 7 -5.820 -5.637 -6.700 1.00 0.00 C ATOM 59 NZ LYS A 7 -5.914 -6.105 -8.111 1.00 0.00 N ATOM 0 H LYS A 7 -8.643 -4.926 -2.197 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.788 -5.726 -1.838 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.557 -7.008 -3.183 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.720 -5.611 -4.228 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.019 -5.875 -4.354 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.415 -7.541 -3.981 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.770 -7.749 -6.243 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.314 -6.988 -5.914 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.477 -4.785 -6.522 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.807 -5.315 -6.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.644 -5.332 -8.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.273 -6.912 -8.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.891 -6.399 -8.315 1.00 0.00 H new ATOM 60 N LYS A 8 -6.703 -3.113 -3.602 1.00 0.00 N ATOM 61 CA LYS A 8 -6.099 -1.870 -4.133 1.00 0.00 C ATOM 62 C LYS A 8 -5.540 -1.044 -2.970 1.00 0.00 C ATOM 63 O LYS A 8 -4.458 -0.496 -3.069 1.00 0.00 O ATOM 64 CB LYS A 8 -7.207 -1.130 -4.894 1.00 0.00 C ATOM 65 CG LYS A 8 -8.275 -0.651 -3.924 1.00 0.00 C ATOM 66 CD LYS A 8 -7.933 0.762 -3.447 1.00 0.00 C ATOM 67 CE LYS A 8 -9.198 1.624 -3.451 1.00 0.00 C ATOM 68 NZ LYS A 8 -8.726 2.997 -3.784 1.00 0.00 N ATOM 0 H LYS A 8 -7.707 -3.220 -3.747 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.267 -2.068 -4.809 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.785 -0.281 -5.431 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.651 -1.790 -5.639 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -9.251 -0.656 -4.409 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.339 -1.329 -3.073 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.508 0.726 -2.444 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.178 1.204 -4.097 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.918 1.265 -4.186 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.694 1.601 -2.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -9.537 3.647 -3.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -8.047 3.315 -3.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -8.264 2.989 -4.716 1.00 0.00 H new ATOM 69 N ALA A 9 -6.218 -0.970 -1.842 1.00 0.00 N ATOM 70 CA ALA A 9 -5.618 -0.185 -0.727 1.00 0.00 C ATOM 71 C ALA A 9 -4.530 -1.020 -0.049 1.00 0.00 C ATOM 72 O ALA A 9 -3.499 -0.501 0.334 1.00 0.00 O ATOM 73 CB ALA A 9 -6.749 0.154 0.243 1.00 0.00 C ATOM 0 H ALA A 9 -7.123 -1.402 -1.656 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.152 0.734 -1.083 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.352 0.731 1.078 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -7.509 0.740 -0.274 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.195 -0.767 0.618 1.00 0.00 H new ATOM 74 N ALA A 10 -4.718 -2.314 0.092 1.00 0.00 N ATOM 75 CA ALA A 10 -3.644 -3.123 0.727 1.00 0.00 C ATOM 76 C ALA A 10 -2.331 -2.913 -0.028 1.00 0.00 C ATOM 77 O ALA A 10 -1.333 -2.514 0.543 1.00 0.00 O ATOM 78 CB ALA A 10 -4.096 -4.578 0.614 1.00 0.00 C ATOM 0 H ALA A 10 -5.550 -2.828 -0.199 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.477 -2.840 1.766 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.346 -5.228 1.065 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.046 -4.705 1.133 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.219 -4.840 -0.437 1.00 0.00 H new ATOM 79 N HIS A 11 -2.316 -3.173 -1.311 1.00 0.00 N ATOM 80 CA HIS A 11 -1.052 -2.980 -2.076 1.00 0.00 C ATOM 81 C HIS A 11 -0.745 -1.481 -2.235 1.00 0.00 C ATOM 82 O HIS A 11 0.404 -1.093 -2.324 1.00 0.00 O ATOM 83 CB HIS A 11 -1.260 -3.677 -3.433 1.00 0.00 C ATOM 84 CG HIS A 11 -1.920 -2.749 -4.414 1.00 0.00 C ATOM 85 ND1 HIS A 11 -1.322 -1.571 -4.837 1.00 0.00 N ATOM 86 CD2 HIS A 11 -3.115 -2.822 -5.083 1.00 0.00 C ATOM 87 CE1 HIS A 11 -2.152 -0.992 -5.723 1.00 0.00 C ATOM 88 NE2 HIS A 11 -3.260 -1.712 -5.910 1.00 0.00 N ATOM 0 H HIS A 11 -3.113 -3.506 -1.853 1.00 0.00 H new ATOM 0 HA HIS A 11 -0.193 -3.410 -1.560 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.299 -4.008 -3.828 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.873 -4.568 -3.299 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.835 -3.621 -4.983 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -1.947 -0.057 -6.223 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -4.044 -1.496 -6.526 1.00 0.00 H new ATOM 89 N VAL A 12 -1.742 -0.623 -2.246 1.00 0.00 N ATOM 90 CA VAL A 12 -1.441 0.832 -2.375 1.00 0.00 C ATOM 91 C VAL A 12 -0.683 1.293 -1.127 1.00 0.00 C ATOM 92 O VAL A 12 0.416 1.803 -1.207 1.00 0.00 O ATOM 93 CB VAL A 12 -2.804 1.528 -2.487 1.00 0.00 C ATOM 94 CG1 VAL A 12 -2.714 2.962 -1.953 1.00 0.00 C ATOM 95 CG2 VAL A 12 -3.233 1.571 -3.955 1.00 0.00 C ATOM 0 H VAL A 12 -2.730 -0.865 -2.173 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.820 1.063 -3.240 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.533 0.970 -1.899 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.688 3.444 -2.039 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -2.410 2.942 -0.907 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.980 3.521 -2.534 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -4.201 2.065 -4.037 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.493 2.124 -4.534 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.311 0.555 -4.341 1.00 0.00 H new ATOM 96 N GLY A 13 -1.261 1.106 0.027 1.00 0.00 N ATOM 97 CA GLY A 13 -0.573 1.523 1.278 1.00 0.00 C ATOM 98 C GLY A 13 0.673 0.660 1.475 1.00 0.00 C ATOM 99 O GLY A 13 1.672 1.107 2.006 1.00 0.00 O ATOM 0 H GLY A 13 -2.180 0.682 0.157 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.296 2.576 1.222 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.244 1.415 2.130 1.00 0.00 H new ATOM 100 N LYS A 14 0.626 -0.574 1.047 1.00 0.00 N ATOM 101 CA LYS A 14 1.814 -1.460 1.210 1.00 0.00 C ATOM 102 C LYS A 14 3.009 -0.885 0.447 1.00 0.00 C ATOM 103 O LYS A 14 4.067 -0.669 1.006 1.00 0.00 O ATOM 104 CB LYS A 14 1.395 -2.806 0.619 1.00 0.00 C ATOM 105 CG LYS A 14 0.817 -3.692 1.724 1.00 0.00 C ATOM 106 CD LYS A 14 0.557 -5.095 1.170 1.00 0.00 C ATOM 107 CE LYS A 14 -0.907 -5.212 0.743 1.00 0.00 C ATOM 108 NZ LYS A 14 -1.222 -6.664 0.851 1.00 0.00 N ATOM 0 H LYS A 14 -0.180 -1.004 0.594 1.00 0.00 H new ATOM 0 HA LYS A 14 2.118 -1.554 2.253 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.654 -2.655 -0.166 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.253 -3.295 0.158 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.510 -3.744 2.563 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.110 -3.261 2.102 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.211 -5.289 0.320 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.787 -5.845 1.927 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.555 -4.618 1.387 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.052 -4.851 -0.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.124 -6.860 0.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.465 -7.218 0.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.297 -6.929 1.854 1.00 0.00 H new ATOM 109 N HIS A 15 2.854 -0.629 -0.825 1.00 0.00 N ATOM 110 CA HIS A 15 3.990 -0.066 -1.608 1.00 0.00 C ATOM 111 C HIS A 15 4.247 1.386 -1.184 1.00 0.00 C ATOM 112 O HIS A 15 5.377 1.826 -1.096 1.00 0.00 O ATOM 113 CB HIS A 15 3.556 -0.161 -3.079 1.00 0.00 C ATOM 114 CG HIS A 15 2.758 1.053 -3.477 1.00 0.00 C ATOM 115 ND1 HIS A 15 1.386 1.008 -3.666 1.00 0.00 N ATOM 116 CD2 HIS A 15 3.130 2.349 -3.736 1.00 0.00 C ATOM 117 CE1 HIS A 15 0.985 2.242 -4.023 1.00 0.00 C ATOM 118 NE2 HIS A 15 2.009 3.098 -4.081 1.00 0.00 N ATOM 0 H HIS A 15 1.995 -0.785 -1.352 1.00 0.00 H new ATOM 0 HA HIS A 15 4.923 -0.605 -1.443 1.00 0.00 H new ATOM 0 HB2 HIS A 15 4.435 -0.250 -3.718 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.959 -1.060 -3.230 1.00 0.00 H new ATOM 0 HD1 HIS A 15 0.789 0.189 -3.555 1.00 0.00 H new ATOM 0 HD2 HIS A 15 4.139 2.729 -3.680 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -0.040 2.508 -4.237 1.00 0.00 H new ATOM 119 N VAL A 16 3.207 2.130 -0.912 1.00 0.00 N ATOM 120 CA VAL A 16 3.399 3.544 -0.484 1.00 0.00 C ATOM 121 C VAL A 16 4.301 3.589 0.753 1.00 0.00 C ATOM 122 O VAL A 16 5.291 4.292 0.787 1.00 0.00 O ATOM 123 CB VAL A 16 1.995 4.054 -0.149 1.00 0.00 C ATOM 124 CG1 VAL A 16 2.095 5.306 0.726 1.00 0.00 C ATOM 125 CG2 VAL A 16 1.259 4.403 -1.445 1.00 0.00 C ATOM 0 H VAL A 16 2.237 1.820 -0.968 1.00 0.00 H new ATOM 0 HA VAL A 16 3.874 4.154 -1.252 1.00 0.00 H new ATOM 0 HB VAL A 16 1.449 3.278 0.388 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.094 5.666 0.962 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.621 5.063 1.650 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.642 6.082 0.190 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.259 4.766 -1.209 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.810 5.177 -1.979 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.184 3.514 -2.071 1.00 0.00 H new ATOM 126 N GLY A 17 3.967 2.837 1.766 1.00 0.00 N ATOM 127 CA GLY A 17 4.808 2.833 2.996 1.00 0.00 C ATOM 128 C GLY A 17 6.136 2.142 2.692 1.00 0.00 C ATOM 129 O GLY A 17 7.197 2.670 2.961 1.00 0.00 O ATOM 0 H GLY A 17 3.150 2.227 1.795 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.984 3.854 3.334 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.291 2.315 3.803 1.00 0.00 H new ATOM 130 N LYS A 18 6.095 0.968 2.123 1.00 0.00 N ATOM 131 CA LYS A 18 7.368 0.271 1.798 1.00 0.00 C ATOM 132 C LYS A 18 8.333 1.278 1.169 1.00 0.00 C ATOM 133 O LYS A 18 9.510 1.336 1.477 1.00 0.00 O ATOM 134 CB LYS A 18 6.987 -0.813 0.789 1.00 0.00 C ATOM 135 CG LYS A 18 6.838 -2.154 1.510 1.00 0.00 C ATOM 136 CD LYS A 18 5.735 -2.049 2.565 1.00 0.00 C ATOM 137 CE LYS A 18 6.032 -3.013 3.715 1.00 0.00 C ATOM 138 NZ LYS A 18 4.980 -2.735 4.732 1.00 0.00 N ATOM 0 H LYS A 18 5.243 0.467 1.872 1.00 0.00 H new ATOM 0 HA LYS A 18 7.855 -0.158 2.673 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.053 -0.550 0.292 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.750 -0.888 0.014 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.596 -2.939 0.793 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.781 -2.432 1.981 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.673 -1.028 2.940 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.768 -2.285 2.120 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.994 -4.050 3.381 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.029 -2.846 4.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.117 -3.359 5.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.045 -1.743 5.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.042 -2.909 4.318 1.00 0.00 H new ATOM 139 N ALA A 19 7.837 2.095 0.296 1.00 0.00 N ATOM 140 CA ALA A 19 8.721 3.097 -0.334 1.00 0.00 C ATOM 141 C ALA A 19 8.928 4.292 0.610 1.00 0.00 C ATOM 142 O ALA A 19 9.996 4.480 1.196 1.00 0.00 O ATOM 143 CB ALA A 19 7.987 3.532 -1.603 1.00 0.00 C ATOM 0 H ALA A 19 6.863 2.113 -0.007 1.00 0.00 H new ATOM 0 HA ALA A 19 9.710 2.695 -0.555 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.582 4.279 -2.129 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.835 2.668 -2.250 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.021 3.960 -1.336 1.00 0.00 H new ATOM 144 N ALA A 20 7.910 5.101 0.756 1.00 0.00 N ATOM 145 CA ALA A 20 8.015 6.289 1.643 1.00 0.00 C ATOM 146 C ALA A 20 8.620 5.891 2.985 1.00 0.00 C ATOM 147 O ALA A 20 9.205 6.701 3.669 1.00 0.00 O ATOM 148 CB ALA A 20 6.576 6.775 1.826 1.00 0.00 C ATOM 0 H ALA A 20 7.008 4.986 0.295 1.00 0.00 H new ATOM 0 HA ALA A 20 8.656 7.064 1.223 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.568 7.653 2.471 1.00 0.00 H new ATOM 0 HB2 ALA A 20 6.153 7.034 0.855 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.980 5.984 2.282 1.00 0.00 H new ATOM 149 N LEU A 21 8.479 4.652 3.368 1.00 0.00 N ATOM 150 CA LEU A 21 9.048 4.213 4.672 1.00 0.00 C ATOM 151 C LEU A 21 10.265 3.309 4.467 1.00 0.00 C ATOM 152 O LEU A 21 11.229 3.392 5.200 1.00 0.00 O ATOM 153 CB LEU A 21 7.918 3.465 5.386 1.00 0.00 C ATOM 154 CG LEU A 21 8.267 3.313 6.868 1.00 0.00 C ATOM 155 CD1 LEU A 21 6.980 3.238 7.691 1.00 0.00 C ATOM 156 CD2 LEU A 21 9.077 2.031 7.072 1.00 0.00 C ATOM 0 H LEU A 21 7.996 3.928 2.836 1.00 0.00 H new ATOM 0 HA LEU A 21 9.399 5.061 5.260 1.00 0.00 H new ATOM 0 HB2 LEU A 21 6.980 4.009 5.276 1.00 0.00 H new ATOM 0 HB3 LEU A 21 7.773 2.484 4.933 1.00 0.00 H new ATOM 0 HG LEU A 21 8.856 4.171 7.192 1.00 0.00 H new ATOM 0 HD11 LEU A 21 7.229 3.130 8.747 1.00 0.00 H new ATOM 0 HD12 LEU A 21 6.402 4.151 7.546 1.00 0.00 H new ATOM 0 HD13 LEU A 21 6.391 2.380 7.367 1.00 0.00 H new ATOM 0 HD21 LEU A 21 9.326 1.922 8.128 1.00 0.00 H new ATOM 0 HD22 LEU A 21 8.488 1.173 6.748 1.00 0.00 H new ATOM 0 HD23 LEU A 21 9.995 2.083 6.486 1.00 0.00 H new ATOM 157 N THR A 22 10.254 2.449 3.488 1.00 0.00 N ATOM 158 CA THR A 22 11.448 1.578 3.294 1.00 0.00 C ATOM 159 C THR A 22 12.203 1.956 2.018 1.00 0.00 C ATOM 160 O THR A 22 13.265 1.429 1.755 1.00 0.00 O ATOM 161 CB THR A 22 10.929 0.150 3.203 1.00 0.00 C ATOM 162 OG1 THR A 22 9.580 0.108 3.641 1.00 0.00 O ATOM 163 CG2 THR A 22 11.782 -0.762 4.085 1.00 0.00 C ATOM 0 H THR A 22 9.489 2.312 2.827 1.00 0.00 H new ATOM 0 HA THR A 22 12.150 1.694 4.120 1.00 0.00 H new ATOM 0 HB THR A 22 10.986 -0.191 2.169 1.00 0.00 H new ATOM 0 HG1 THR A 22 9.315 -0.823 3.795 1.00 0.00 H new ATOM 0 HG21 THR A 22 11.409 -1.784 4.019 1.00 0.00 H new ATOM 0 HG22 THR A 22 12.818 -0.731 3.746 1.00 0.00 H new ATOM 0 HG23 THR A 22 11.728 -0.422 5.119 1.00 0.00 H new