USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=7 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 1 TYR N :NH3+ 146:sc= 0.0566 (180deg=0) USER MOD Set 1.2: A 7 THR OG1 : rot 84:sc= 1.21 USER MOD Single : A 1 TYR OH : rot 180:sc= -0.46 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 51:sc= 0.197 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 4 N TYR A 1 -9.322 -1.661 0.976 1.00 0.00 N ATOM 5 CA TYR A 1 -8.334 -0.825 1.715 1.00 0.00 C ATOM 6 C TYR A 1 -8.835 0.650 1.670 1.00 0.00 C ATOM 7 O TYR A 1 -9.637 1.021 0.802 1.00 0.00 O ATOM 8 CB TYR A 1 -6.907 -0.920 1.025 1.00 0.00 C ATOM 9 CG TYR A 1 -5.709 -1.303 1.907 1.00 0.00 C ATOM 10 CD1 TYR A 1 -5.178 -0.408 2.832 1.00 0.00 C ATOM 11 CD2 TYR A 1 -5.060 -2.513 1.691 1.00 0.00 C ATOM 12 CE1 TYR A 1 -4.137 -0.804 3.652 1.00 0.00 C ATOM 13 CE2 TYR A 1 -4.012 -2.897 2.500 1.00 0.00 C ATOM 14 CZ TYR A 1 -3.576 -2.059 3.503 1.00 0.00 C ATOM 15 OH TYR A 1 -2.575 -2.481 4.336 1.00 0.00 O ATOM 0 H1 TYR A 1 -8.827 -2.437 0.492 1.00 0.00 H new ATOM 0 H2 TYR A 1 -10.013 -2.055 1.646 1.00 0.00 H new ATOM 0 H3 TYR A 1 -9.816 -1.075 0.274 1.00 0.00 H new ATOM 0 HA TYR A 1 -8.242 -1.174 2.743 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -6.974 -1.648 0.216 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -6.691 0.046 0.568 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -5.578 0.592 2.909 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -5.379 -3.156 0.884 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.762 -0.132 4.410 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.533 -3.853 2.348 1.00 0.00 H new ATOM 0 HH TYR A 1 -2.302 -3.388 4.086 1.00 0.00 H new ATOM 16 N THR A 2 -8.308 1.521 2.566 1.00 0.00 N ATOM 17 CA THR A 2 -8.418 2.980 2.444 1.00 0.00 C ATOM 18 C THR A 2 -7.167 3.553 3.157 1.00 0.00 C ATOM 19 O THR A 2 -6.947 3.303 4.351 1.00 0.00 O ATOM 20 CB THR A 2 -9.700 3.573 3.115 1.00 0.00 C ATOM 21 OG1 THR A 2 -10.148 2.790 4.218 1.00 0.00 O ATOM 22 CG2 THR A 2 -10.863 3.763 2.146 1.00 0.00 C ATOM 0 H THR A 2 -7.794 1.221 3.394 1.00 0.00 H new ATOM 0 HA THR A 2 -8.486 3.246 1.389 1.00 0.00 H new ATOM 0 HB THR A 2 -9.386 4.555 3.469 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.949 3.200 4.606 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.718 4.178 2.680 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.566 4.447 1.351 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.137 2.801 1.714 1.00 0.00 H new ATOM 23 N VAL A 3 -6.428 4.385 2.405 1.00 0.00 N ATOM 24 CA VAL A 3 -5.350 5.257 2.977 1.00 0.00 C ATOM 25 C VAL A 3 -5.407 6.529 2.022 1.00 0.00 C ATOM 26 O VAL A 3 -4.974 6.330 0.879 1.00 0.00 O ATOM 27 CB VAL A 3 -3.890 4.673 3.162 1.00 0.00 C ATOM 28 CG1 VAL A 3 -2.927 5.588 3.983 1.00 0.00 C ATOM 29 CG2 VAL A 3 -3.772 3.228 3.730 1.00 0.00 C ATOM 0 H VAL A 3 -6.546 4.483 1.397 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.554 5.441 4.032 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.580 4.637 2.118 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.950 5.111 4.061 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.823 6.550 3.481 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.335 5.743 4.982 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.720 2.952 3.806 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.230 3.187 4.718 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.283 2.532 3.064 1.00 0.00 H new ATOM 30 N PRO A 4 -5.909 7.791 2.335 1.00 0.00 N ATOM 31 CA PRO A 4 -5.927 8.950 1.385 1.00 0.00 C ATOM 32 C PRO A 4 -6.773 8.644 0.117 1.00 0.00 C ATOM 33 O PRO A 4 -7.944 8.272 0.258 1.00 0.00 O ATOM 34 CB PRO A 4 -6.471 10.121 2.224 1.00 0.00 C ATOM 35 CG PRO A 4 -7.173 9.479 3.419 1.00 0.00 C ATOM 36 CD PRO A 4 -6.342 8.231 3.677 1.00 0.00 C ATOM 0 HA PRO A 4 -4.942 9.183 0.981 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.664 10.778 2.550 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.164 10.731 1.644 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -7.184 10.142 4.284 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -8.210 9.233 3.193 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.488 8.448 4.318 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -6.928 7.460 4.177 1.00 0.00 H new ATOM 37 N SER A 5 -6.142 8.759 -1.067 1.00 0.00 N ATOM 38 CA SER A 5 -6.704 8.225 -2.341 1.00 0.00 C ATOM 39 C SER A 5 -5.943 6.917 -2.748 1.00 0.00 C ATOM 40 O SER A 5 -5.248 6.855 -3.772 1.00 0.00 O ATOM 41 CB SER A 5 -6.688 9.362 -3.380 1.00 0.00 C ATOM 42 OG SER A 5 -5.352 9.740 -3.680 1.00 0.00 O ATOM 0 H SER A 5 -5.238 9.218 -1.177 1.00 0.00 H new ATOM 0 HA SER A 5 -7.744 7.913 -2.246 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.194 9.039 -4.290 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.238 10.221 -2.997 1.00 0.00 H new ATOM 0 HG SER A 5 -4.828 8.942 -3.901 1.00 0.00 H new ATOM 62 N THR A 7 -7.211 2.922 -2.172 1.00 0.00 N ATOM 63 CA THR A 7 -7.973 1.693 -1.857 1.00 0.00 C ATOM 64 C THR A 7 -7.225 0.632 -2.740 1.00 0.00 C ATOM 65 O THR A 7 -7.390 0.642 -3.965 1.00 0.00 O ATOM 66 CB THR A 7 -9.512 1.812 -2.118 1.00 0.00 C ATOM 67 OG1 THR A 7 -10.090 0.568 -1.751 1.00 0.00 O ATOM 68 CG2 THR A 7 -10.083 2.162 -3.516 1.00 0.00 C ATOM 0 HA THR A 7 -7.982 1.434 -0.798 1.00 0.00 H new ATOM 0 HB THR A 7 -9.765 2.698 -1.536 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.256 0.557 -0.785 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.172 2.191 -3.467 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.707 3.136 -3.829 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.772 1.405 -4.236 1.00 0.00 H new ATOM 69 N PHE A 8 -6.367 -0.196 -2.118 1.00 0.00 N ATOM 70 CA PHE A 8 -5.374 -1.077 -2.783 1.00 0.00 C ATOM 71 C PHE A 8 -6.082 -2.420 -3.218 1.00 0.00 C ATOM 72 O PHE A 8 -7.078 -2.349 -3.946 1.00 0.00 O ATOM 73 CB PHE A 8 -4.163 -1.185 -1.787 1.00 0.00 C ATOM 74 CG PHE A 8 -3.306 0.032 -1.379 1.00 0.00 C ATOM 75 CD1 PHE A 8 -2.147 0.345 -2.073 1.00 0.00 C ATOM 76 CD2 PHE A 8 -3.591 0.709 -0.199 1.00 0.00 C ATOM 77 CE1 PHE A 8 -1.260 1.272 -1.559 1.00 0.00 C ATOM 78 CE2 PHE A 8 -2.691 1.612 0.322 1.00 0.00 C ATOM 79 CZ PHE A 8 -1.527 1.900 -0.359 1.00 0.00 C ATOM 0 H PHE A 8 -6.340 -0.277 -1.102 1.00 0.00 H new ATOM 0 HA PHE A 8 -4.970 -0.698 -3.722 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -4.557 -1.611 -0.864 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.478 -1.920 -2.210 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.937 -0.136 -3.017 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -4.524 0.526 0.313 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.354 1.506 -2.098 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -2.897 2.095 1.266 1.00 0.00 H new ATOM 0 HZ PHE A 8 -0.826 2.615 0.045 1.00 0.00 H new ATOM 80 N SER A 9 -5.565 -3.592 -2.786 1.00 0.00 N ATOM 81 CA SER A 9 -6.200 -4.918 -2.898 1.00 0.00 C ATOM 82 C SER A 9 -6.508 -5.239 -1.435 1.00 0.00 C ATOM 83 O SER A 9 -7.570 -4.771 -1.015 1.00 0.00 O ATOM 84 CB SER A 9 -5.362 -5.880 -3.772 1.00 0.00 C ATOM 85 OG SER A 9 -5.177 -5.344 -5.074 1.00 0.00 O ATOM 0 H SER A 9 -4.654 -3.638 -2.330 1.00 0.00 H new ATOM 0 HA SER A 9 -7.129 -4.999 -3.462 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.393 -6.054 -3.304 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.861 -6.847 -3.839 1.00 0.00 H new ATOM 0 HG SER A 9 -4.643 -5.966 -5.611 1.00 0.00 H new ATOM 86 N ARG A 10 -5.689 -5.983 -0.632 1.00 0.00 N ATOM 87 CA ARG A 10 -6.129 -6.468 0.717 1.00 0.00 C ATOM 88 C ARG A 10 -5.013 -6.424 1.806 1.00 0.00 C ATOM 89 O ARG A 10 -5.148 -5.628 2.743 1.00 0.00 O ATOM 90 CB ARG A 10 -7.070 -7.711 0.605 1.00 0.00 C ATOM 91 CG ARG A 10 -6.461 -9.097 0.339 1.00 0.00 C ATOM 92 CD ARG A 10 -6.050 -9.950 1.559 1.00 0.00 C ATOM 93 NE ARG A 10 -7.200 -10.626 2.224 1.00 0.00 N ATOM 94 CZ ARG A 10 -7.125 -11.627 3.139 1.00 0.00 C ATOM 95 NH1 ARG A 10 -6.001 -12.186 3.609 1.00 0.00 N ATOM 96 NH2 ARG A 10 -8.266 -12.093 3.610 1.00 0.00 N ATOM 0 H ARG A 10 -4.740 -6.256 -0.887 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.800 -5.736 1.167 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -7.638 -7.776 1.533 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.785 -7.509 -0.193 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -7.180 -9.672 -0.245 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.579 -8.961 -0.287 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.330 -10.704 1.240 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.544 -9.313 2.284 1.00 0.00 H new ATOM 0 HE ARG A 10 -8.134 -10.306 1.967 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.093 -11.862 3.277 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -6.054 -12.936 4.299 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -9.150 -11.701 3.285 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.264 -12.845 4.299 1.00 0.00 H new ATOM 97 N SER A 11 -3.948 -7.253 1.691 1.00 0.00 N ATOM 98 CA SER A 11 -2.777 -7.271 2.628 1.00 0.00 C ATOM 99 C SER A 11 -1.381 -7.384 1.971 1.00 0.00 C ATOM 100 O SER A 11 -0.433 -6.858 2.565 1.00 0.00 O ATOM 101 CB SER A 11 -2.950 -8.385 3.675 1.00 0.00 C ATOM 102 OG SER A 11 -2.963 -9.655 3.038 1.00 0.00 O ATOM 0 H SER A 11 -3.868 -7.939 0.940 1.00 0.00 H new ATOM 0 HA SER A 11 -2.789 -6.285 3.092 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.138 -8.342 4.401 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.879 -8.236 4.226 1.00 0.00 H new ATOM 0 HG SER A 11 -3.072 -10.358 3.712 1.00 0.00 H new ATOM 103 N ASP A 12 -1.245 -8.019 0.782 1.00 0.00 N ATOM 104 CA ASP A 12 0.000 -7.996 -0.039 1.00 0.00 C ATOM 105 C ASP A 12 0.490 -6.602 -0.534 1.00 0.00 C ATOM 106 O ASP A 12 1.704 -6.401 -0.537 1.00 0.00 O ATOM 107 CB ASP A 12 -0.158 -9.016 -1.201 1.00 0.00 C ATOM 108 CG ASP A 12 1.153 -9.507 -1.820 1.00 0.00 C ATOM 109 OD1 ASP A 12 1.791 -8.737 -2.569 1.00 0.00 O ATOM 110 OD2 ASP A 12 1.546 -10.666 -1.559 1.00 0.00 O ATOM 0 H ASP A 12 -1.996 -8.565 0.360 1.00 0.00 H new ATOM 0 HA ASP A 12 0.809 -8.286 0.631 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -0.713 -9.879 -0.833 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -0.762 -8.559 -1.985 1.00 0.00 H new ATOM 111 N GLU A 13 -0.419 -5.683 -0.908 1.00 0.00 N ATOM 112 CA GLU A 13 -0.099 -4.406 -1.608 1.00 0.00 C ATOM 113 C GLU A 13 0.644 -3.348 -0.726 1.00 0.00 C ATOM 114 O GLU A 13 1.758 -2.992 -1.120 1.00 0.00 O ATOM 115 CB GLU A 13 -1.403 -3.840 -2.253 1.00 0.00 C ATOM 116 CG GLU A 13 -2.052 -4.532 -3.465 1.00 0.00 C ATOM 117 CD GLU A 13 -1.303 -4.371 -4.787 1.00 0.00 C ATOM 118 OE1 GLU A 13 -0.209 -4.957 -4.933 1.00 0.00 O ATOM 119 OE2 GLU A 13 -1.807 -3.656 -5.681 1.00 0.00 O ATOM 0 H GLU A 13 -1.417 -5.801 -0.733 1.00 0.00 H new ATOM 0 HA GLU A 13 0.626 -4.636 -2.389 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.157 -3.800 -1.467 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.194 -2.811 -2.547 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.147 -5.596 -3.247 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -3.062 -4.141 -3.588 1.00 0.00 H new ATOM 120 N LEU A 14 0.103 -2.879 0.438 1.00 0.00 N ATOM 121 CA LEU A 14 0.807 -1.923 1.360 1.00 0.00 C ATOM 122 C LEU A 14 2.252 -2.363 1.795 1.00 0.00 C ATOM 123 O LEU A 14 3.158 -1.524 1.771 1.00 0.00 O ATOM 124 CB LEU A 14 -0.134 -1.559 2.565 1.00 0.00 C ATOM 125 CG LEU A 14 0.184 -0.284 3.434 1.00 0.00 C ATOM 126 CD1 LEU A 14 -0.169 1.069 2.750 1.00 0.00 C ATOM 127 CD2 LEU A 14 -0.468 -0.337 4.835 1.00 0.00 C ATOM 0 H LEU A 14 -0.825 -3.148 0.765 1.00 0.00 H new ATOM 0 HA LEU A 14 1.003 -1.015 0.789 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.143 -1.442 2.169 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.153 -2.417 3.237 1.00 0.00 H new ATOM 0 HG LEU A 14 1.268 -0.317 3.542 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.083 1.892 3.419 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.398 1.168 1.824 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.236 1.096 2.527 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.215 0.567 5.389 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.551 -0.407 4.730 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.099 -1.209 5.375 1.00 0.00 H new ATOM 128 N ALA A 15 2.434 -3.658 2.127 1.00 0.00 N ATOM 129 CA ALA A 15 3.758 -4.291 2.335 1.00 0.00 C ATOM 130 C ALA A 15 4.652 -4.550 1.089 1.00 0.00 C ATOM 131 O ALA A 15 5.874 -4.486 1.254 1.00 0.00 O ATOM 132 CB ALA A 15 3.453 -5.608 3.075 1.00 0.00 C ATOM 0 H ALA A 15 1.656 -4.304 2.261 1.00 0.00 H new ATOM 0 HA ALA A 15 4.375 -3.581 2.886 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.384 -6.141 3.268 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.958 -5.388 4.021 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.801 -6.228 2.460 1.00 0.00 H new ATOM 133 N LYS A 16 4.084 -4.797 -0.120 1.00 0.00 N ATOM 134 CA LYS A 16 4.823 -4.826 -1.421 1.00 0.00 C ATOM 135 C LYS A 16 5.368 -3.407 -1.829 1.00 0.00 C ATOM 136 O LYS A 16 6.584 -3.289 -2.010 1.00 0.00 O ATOM 137 CB LYS A 16 3.892 -5.556 -2.451 1.00 0.00 C ATOM 138 CG LYS A 16 4.377 -5.829 -3.904 1.00 0.00 C ATOM 139 CD LYS A 16 5.358 -6.999 -4.157 1.00 0.00 C ATOM 140 CE LYS A 16 4.752 -8.412 -4.265 1.00 0.00 C ATOM 141 NZ LYS A 16 5.804 -9.408 -4.525 1.00 0.00 N ATOM 0 H LYS A 16 3.087 -4.985 -0.226 1.00 0.00 H new ATOM 0 HA LYS A 16 5.750 -5.396 -1.363 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.625 -6.519 -2.016 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.974 -4.973 -2.523 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.494 -6.000 -4.520 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.849 -4.918 -4.271 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.901 -6.792 -5.079 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.091 -7.006 -3.351 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.228 -8.661 -3.342 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.014 -8.437 -5.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.377 -10.354 -4.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.286 -9.179 -5.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.494 -9.396 -3.747 1.00 0.00 H new ATOM 142 N LEU A 17 4.496 -2.367 -1.900 1.00 0.00 N ATOM 143 CA LEU A 17 4.846 -0.977 -2.255 1.00 0.00 C ATOM 144 C LEU A 17 5.761 -0.234 -1.227 1.00 0.00 C ATOM 145 O LEU A 17 6.701 0.407 -1.710 1.00 0.00 O ATOM 146 CB LEU A 17 3.589 -0.151 -2.665 1.00 0.00 C ATOM 147 CG LEU A 17 2.773 -0.474 -3.980 1.00 0.00 C ATOM 148 CD1 LEU A 17 1.866 -1.736 -3.902 1.00 0.00 C ATOM 149 CD2 LEU A 17 1.908 0.727 -4.444 1.00 0.00 C ATOM 0 H LEU A 17 3.502 -2.482 -1.705 1.00 0.00 H new ATOM 0 HA LEU A 17 5.482 -1.065 -3.136 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.886 -0.213 -1.834 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.905 0.890 -2.738 1.00 0.00 H new ATOM 0 HG LEU A 17 3.555 -0.684 -4.710 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.349 -1.872 -4.852 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.479 -2.613 -3.694 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.133 -1.609 -3.105 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.366 0.457 -5.350 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.197 0.987 -3.660 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.552 1.582 -4.648 1.00 0.00 H new ATOM 150 N LEU A 18 5.531 -0.301 0.115 1.00 0.00 N ATOM 151 CA LEU A 18 6.452 0.300 1.132 1.00 0.00 C ATOM 152 C LEU A 18 7.800 -0.462 1.346 1.00 0.00 C ATOM 153 O LEU A 18 8.782 0.222 1.655 1.00 0.00 O ATOM 154 CB LEU A 18 5.657 0.595 2.453 1.00 0.00 C ATOM 155 CG LEU A 18 4.650 1.818 2.461 1.00 0.00 C ATOM 156 CD1 LEU A 18 3.265 1.540 1.825 1.00 0.00 C ATOM 157 CD2 LEU A 18 4.462 2.449 3.864 1.00 0.00 C ATOM 0 H LEU A 18 4.717 -0.764 0.520 1.00 0.00 H new ATOM 0 HA LEU A 18 6.803 1.249 0.726 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.094 -0.302 2.711 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.383 0.756 3.250 1.00 0.00 H new ATOM 0 HG LEU A 18 5.152 2.537 1.814 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.652 2.439 1.881 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.395 1.254 0.781 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.773 0.731 2.365 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.760 3.281 3.798 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.071 1.698 4.551 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.422 2.812 4.231 1.00 0.00 H new ATOM 158 N ARG A 19 7.867 -1.805 1.156 1.00 0.00 N ATOM 159 CA ARG A 19 9.158 -2.573 1.074 1.00 0.00 C ATOM 160 C ARG A 19 9.976 -2.287 -0.237 1.00 0.00 C ATOM 161 O ARG A 19 11.203 -2.204 -0.116 1.00 0.00 O ATOM 162 CB ARG A 19 8.959 -4.108 1.267 1.00 0.00 C ATOM 163 CG ARG A 19 8.595 -4.590 2.697 1.00 0.00 C ATOM 164 CD ARG A 19 8.399 -6.106 2.814 1.00 0.00 C ATOM 165 NE ARG A 19 8.051 -6.473 4.210 1.00 0.00 N ATOM 166 CZ ARG A 19 7.485 -7.640 4.618 1.00 0.00 C ATOM 167 NH1 ARG A 19 7.138 -8.669 3.831 1.00 0.00 N ATOM 168 NH2 ARG A 19 7.254 -7.771 5.910 1.00 0.00 N ATOM 0 H ARG A 19 7.039 -2.392 1.055 1.00 0.00 H new ATOM 0 HA ARG A 19 9.751 -2.201 1.910 1.00 0.00 H new ATOM 0 HB2 ARG A 19 8.174 -4.437 0.587 1.00 0.00 H new ATOM 0 HB3 ARG A 19 9.877 -4.611 0.962 1.00 0.00 H new ATOM 0 HG2 ARG A 19 9.383 -4.282 3.384 1.00 0.00 H new ATOM 0 HG3 ARG A 19 7.680 -4.090 3.016 1.00 0.00 H new ATOM 0 HD2 ARG A 19 7.609 -6.431 2.137 1.00 0.00 H new ATOM 0 HD3 ARG A 19 9.310 -6.622 2.511 1.00 0.00 H new ATOM 0 HE ARG A 19 8.256 -5.783 4.933 1.00 0.00 H new ATOM 0 HH11 ARG A 19 7.294 -8.617 2.824 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.718 -9.504 4.239 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.499 -7.016 6.551 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.831 -8.627 6.268 1.00 0.00 H new ATOM 169 N LEU A 20 9.338 -2.116 -1.430 1.00 0.00 N ATOM 170 CA LEU A 20 10.009 -1.622 -2.674 1.00 0.00 C ATOM 171 C LEU A 20 10.453 -0.121 -2.633 1.00 0.00 C ATOM 172 O LEU A 20 11.626 0.146 -2.918 1.00 0.00 O ATOM 173 CB LEU A 20 9.133 -1.950 -3.947 1.00 0.00 C ATOM 174 CG LEU A 20 9.239 -3.386 -4.573 1.00 0.00 C ATOM 175 CD1 LEU A 20 7.946 -3.765 -5.335 1.00 0.00 C ATOM 176 CD2 LEU A 20 10.470 -3.564 -5.506 1.00 0.00 C ATOM 0 H LEU A 20 8.346 -2.316 -1.559 1.00 0.00 H new ATOM 0 HA LEU A 20 10.948 -2.172 -2.741 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.089 -1.777 -3.686 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.391 -1.229 -4.723 1.00 0.00 H new ATOM 0 HG LEU A 20 9.374 -4.062 -3.729 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.052 -4.765 -5.756 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.100 -3.749 -4.647 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.774 -3.049 -6.139 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.481 -4.579 -5.904 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.409 -2.852 -6.329 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.384 -3.386 -4.940 1.00 0.00 H new ATOM 177 N HIS A 21 9.521 0.816 -2.327 1.00 0.00 N ATOM 178 CA HIS A 21 9.707 2.278 -2.477 1.00 0.00 C ATOM 179 C HIS A 21 8.987 2.878 -1.244 1.00 0.00 C ATOM 180 O HIS A 21 7.752 2.839 -1.165 1.00 0.00 O ATOM 181 CB HIS A 21 9.099 2.757 -3.830 1.00 0.00 C ATOM 182 CG HIS A 21 9.978 2.508 -5.047 1.00 0.00 C ATOM 183 ND1 HIS A 21 11.038 3.316 -5.425 1.00 0.00 N ATOM 184 CD2 HIS A 21 9.811 1.460 -5.967 1.00 0.00 C ATOM 185 CE1 HIS A 21 11.433 2.668 -6.566 1.00 0.00 C ATOM 186 NE2 HIS A 21 10.761 1.545 -6.970 1.00 0.00 N ATOM 0 H HIS A 21 8.601 0.569 -1.962 1.00 0.00 H new ATOM 0 HA HIS A 21 10.751 2.589 -2.508 1.00 0.00 H new ATOM 0 HB2 HIS A 21 8.143 2.255 -3.981 1.00 0.00 H new ATOM 0 HB3 HIS A 21 8.891 3.825 -3.761 1.00 0.00 H new ATOM 0 HD2 HIS A 21 9.050 0.697 -5.901 1.00 0.00 H new ATOM 0 HE1 HIS A 21 12.267 3.040 -7.142 1.00 0.00 H new ATOM 0 HE2 HIS A 21 10.916 0.943 -7.779 1.00 0.00 H new ATOM 187 N ALA A 22 9.787 3.368 -0.275 1.00 0.00 N ATOM 188 CA ALA A 22 9.279 3.932 1.007 1.00 0.00 C ATOM 189 C ALA A 22 8.700 5.378 0.954 1.00 0.00 C ATOM 190 O ALA A 22 7.647 5.580 1.570 1.00 0.00 O ATOM 191 CB ALA A 22 10.373 3.761 2.073 1.00 0.00 C ATOM 0 H ALA A 22 10.804 3.387 -0.352 1.00 0.00 H new ATOM 0 HA ALA A 22 8.389 3.360 1.269 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.023 4.167 3.022 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.601 2.702 2.194 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.272 4.292 1.760 1.00 0.00 H new