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+ -144:sc= 0.0143 (180deg=0) USER MOD Set 1.2: A 7 THR OG1 : rot 74:sc= 0.889 USER MOD Single : A 1 TYR OH : rot 180:sc= -0.424 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 56:sc= 0.152 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 -8.916 -1.414 0.412 1.00 0.00 N ATOM 5 CA TYR A 1 -8.008 -0.619 1.280 1.00 0.00 C ATOM 6 C TYR A 1 -8.505 0.856 1.325 1.00 0.00 C ATOM 7 O TYR A 1 -9.383 1.255 0.549 1.00 0.00 O ATOM 8 CB TYR A 1 -6.572 -0.717 0.622 1.00 0.00 C ATOM 9 CG TYR A 1 -5.378 -0.843 1.577 1.00 0.00 C ATOM 10 CD1 TYR A 1 -4.909 0.230 2.326 1.00 0.00 C ATOM 11 CD2 TYR A 1 -4.718 -2.060 1.654 1.00 0.00 C ATOM 12 CE1 TYR A 1 -3.921 0.018 3.269 1.00 0.00 C ATOM 13 CE2 TYR A 1 -3.716 -2.260 2.577 1.00 0.00 C ATOM 14 CZ TYR A 1 -3.343 -1.229 3.411 1.00 0.00 C ATOM 15 OH TYR A 1 -2.388 -1.445 4.370 1.00 0.00 O ATOM 0 H1 TYR A 1 -9.020 -2.372 0.803 1.00 0.00 H new ATOM 0 H2 TYR A 1 -9.848 -0.954 0.371 1.00 0.00 H new ATOM 0 H3 TYR A 1 -8.517 -1.473 -0.546 1.00 0.00 H new ATOM 0 HA TYR A 1 -7.984 -0.989 2.305 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -6.563 -1.577 -0.047 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -6.421 0.168 0.005 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -5.313 1.220 2.173 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -4.993 -2.860 0.983 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.598 0.833 3.900 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.225 -3.220 2.647 1.00 0.00 H new ATOM 0 HH TYR A 1 -2.090 -2.378 4.331 1.00 0.00 H new ATOM 16 N THR A 2 -7.905 1.692 2.206 1.00 0.00 N ATOM 17 CA THR A 2 -7.986 3.154 2.127 1.00 0.00 C ATOM 18 C THR A 2 -6.665 3.670 2.749 1.00 0.00 C ATOM 19 O THR A 2 -6.361 3.383 3.917 1.00 0.00 O ATOM 20 CB THR A 2 -9.188 3.761 2.916 1.00 0.00 C ATOM 21 OG1 THR A 2 -9.575 2.958 4.027 1.00 0.00 O ATOM 22 CG2 THR A 2 -10.414 4.020 2.049 1.00 0.00 C ATOM 0 H THR A 2 -7.349 1.359 2.994 1.00 0.00 H new ATOM 0 HA THR A 2 -8.135 3.451 1.089 1.00 0.00 H new ATOM 0 HB THR A 2 -8.813 4.719 3.277 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.329 3.380 4.489 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.211 4.442 2.662 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.157 4.722 1.255 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.753 3.082 1.609 1.00 0.00 H new ATOM 23 N VAL A 3 -5.951 4.501 1.968 1.00 0.00 N ATOM 24 CA VAL A 3 -4.808 5.324 2.492 1.00 0.00 C ATOM 25 C VAL A 3 -5.071 6.741 1.818 1.00 0.00 C ATOM 26 O VAL A 3 -4.830 6.778 0.606 1.00 0.00 O ATOM 27 CB VAL A 3 -3.316 4.818 2.306 1.00 0.00 C ATOM 28 CG1 VAL A 3 -2.257 5.613 3.134 1.00 0.00 C ATOM 29 CG2 VAL A 3 -3.045 3.303 2.523 1.00 0.00 C ATOM 0 H VAL A 3 -6.132 4.631 0.973 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.826 5.295 3.581 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.197 5.017 1.241 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.265 5.201 2.947 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.276 6.662 2.838 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.490 5.532 4.196 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.987 3.096 2.364 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.320 3.026 3.541 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.638 2.722 1.816 1.00 0.00 H new ATOM 30 N PRO A 4 -5.565 7.890 2.432 1.00 0.00 N ATOM 31 CA PRO A 4 -5.854 9.168 1.707 1.00 0.00 C ATOM 32 C PRO A 4 -6.966 8.957 0.634 1.00 0.00 C ATOM 33 O PRO A 4 -8.133 8.729 0.978 1.00 0.00 O ATOM 34 CB PRO A 4 -6.207 10.168 2.824 1.00 0.00 C ATOM 35 CG PRO A 4 -6.595 9.319 4.030 1.00 0.00 C ATOM 36 CD PRO A 4 -5.716 8.084 3.889 1.00 0.00 C ATOM 0 HA PRO A 4 -5.015 9.548 1.123 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.359 10.812 3.055 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.028 10.818 2.522 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.406 9.842 4.967 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -7.654 9.062 4.017 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.749 8.230 4.371 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -6.177 7.215 4.358 1.00 0.00 H new ATOM 37 N SER A 5 -6.528 8.949 -0.640 1.00 0.00 N ATOM 38 CA SER A 5 -7.338 8.473 -1.796 1.00 0.00 C ATOM 39 C SER A 5 -6.601 7.295 -2.527 1.00 0.00 C ATOM 40 O SER A 5 -6.249 7.379 -3.712 1.00 0.00 O ATOM 41 CB SER A 5 -7.663 9.699 -2.669 1.00 0.00 C ATOM 42 OG SER A 5 -6.475 10.229 -3.241 1.00 0.00 O ATOM 0 H SER A 5 -5.598 9.273 -0.905 1.00 0.00 H new ATOM 0 HA SER A 5 -8.290 8.039 -1.491 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.360 9.417 -3.458 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.156 10.462 -2.067 1.00 0.00 H new ATOM 0 HG SER A 5 -6.010 9.525 -3.740 1.00 0.00 H new ATOM 62 N THR A 7 -7.173 3.214 -2.359 1.00 0.00 N ATOM 63 CA THR A 7 -7.769 1.874 -2.166 1.00 0.00 C ATOM 64 C THR A 7 -7.022 0.886 -3.130 1.00 0.00 C ATOM 65 O THR A 7 -6.981 1.168 -4.335 1.00 0.00 O ATOM 66 CB THR A 7 -9.319 1.880 -2.382 1.00 0.00 C ATOM 67 OG1 THR A 7 -9.783 0.574 -2.068 1.00 0.00 O ATOM 68 CG2 THR A 7 -9.972 2.270 -3.736 1.00 0.00 C ATOM 0 HA THR A 7 -7.639 1.547 -1.135 1.00 0.00 H new ATOM 0 HB THR A 7 -9.621 2.712 -1.746 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.772 0.448 -1.096 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.056 2.201 -3.650 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.692 3.291 -3.994 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.626 1.591 -4.516 1.00 0.00 H new ATOM 69 N PHE A 8 -6.471 -0.236 -2.628 1.00 0.00 N ATOM 70 CA PHE A 8 -5.615 -1.176 -3.403 1.00 0.00 C ATOM 71 C PHE A 8 -6.254 -2.624 -3.236 1.00 0.00 C ATOM 72 O PHE A 8 -7.461 -2.787 -3.451 1.00 0.00 O ATOM 73 CB PHE A 8 -4.109 -1.002 -2.984 1.00 0.00 C ATOM 74 CG PHE A 8 -3.359 0.324 -2.729 1.00 0.00 C ATOM 75 CD1 PHE A 8 -3.628 1.036 -1.566 1.00 0.00 C ATOM 76 CD2 PHE A 8 -2.227 0.647 -3.469 1.00 0.00 C ATOM 77 CE1 PHE A 8 -2.758 2.017 -1.137 1.00 0.00 C ATOM 78 CE2 PHE A 8 -1.368 1.637 -3.038 1.00 0.00 C ATOM 79 CZ PHE A 8 -1.629 2.319 -1.869 1.00 0.00 C ATOM 0 H PHE A 8 -6.606 -0.526 -1.659 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.592 -0.974 -4.474 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.997 -1.578 -2.066 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.534 -1.515 -3.755 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -4.520 0.821 -0.997 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -2.019 0.119 -4.388 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -2.963 2.552 -0.221 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -0.489 1.878 -3.618 1.00 0.00 H new ATOM 0 HZ PHE A 8 -0.951 3.087 -1.527 1.00 0.00 H new ATOM 80 N SER A 9 -5.437 -3.644 -2.890 1.00 0.00 N ATOM 81 CA SER A 9 -5.823 -5.006 -2.452 1.00 0.00 C ATOM 82 C SER A 9 -5.370 -5.106 -0.977 1.00 0.00 C ATOM 83 O SER A 9 -4.331 -4.579 -0.560 1.00 0.00 O ATOM 84 CB SER A 9 -5.115 -6.046 -3.336 1.00 0.00 C ATOM 85 OG SER A 9 -5.569 -5.942 -4.678 1.00 0.00 O ATOM 0 H SER A 9 -4.423 -3.531 -2.910 1.00 0.00 H new ATOM 0 HA SER A 9 -6.893 -5.194 -2.540 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.036 -5.893 -3.297 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.309 -7.049 -2.956 1.00 0.00 H new ATOM 0 HG SER A 9 -5.110 -6.608 -5.231 1.00 0.00 H new ATOM 86 N ARG A 10 -6.192 -5.810 -0.192 1.00 0.00 N ATOM 87 CA ARG A 10 -6.174 -5.795 1.281 1.00 0.00 C ATOM 88 C ARG A 10 -4.870 -6.053 2.099 1.00 0.00 C ATOM 89 O ARG A 10 -4.587 -5.212 2.961 1.00 0.00 O ATOM 90 CB ARG A 10 -7.386 -6.709 1.697 1.00 0.00 C ATOM 91 CG ARG A 10 -8.644 -5.976 2.202 1.00 0.00 C ATOM 92 CD ARG A 10 -9.806 -6.852 2.718 1.00 0.00 C ATOM 93 NE ARG A 10 -10.621 -7.474 1.634 1.00 0.00 N ATOM 94 CZ ARG A 10 -11.765 -8.187 1.795 1.00 0.00 C ATOM 95 NH1 ARG A 10 -12.367 -8.461 2.961 1.00 0.00 N ATOM 96 NH2 ARG A 10 -12.337 -8.655 0.702 1.00 0.00 N ATOM 0 H ARG A 10 -6.911 -6.426 -0.572 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.248 -4.748 1.574 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -7.666 -7.320 0.839 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.049 -7.391 2.478 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -8.344 -5.303 3.005 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -9.023 -5.355 1.390 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -9.400 -7.640 3.352 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -10.457 -6.243 3.345 1.00 0.00 H new ATOM 0 HE ARG A 10 -10.286 -7.352 0.678 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -11.964 -8.123 3.835 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -13.228 -9.008 2.974 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -11.918 -8.475 -0.210 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -13.198 -9.197 0.769 1.00 0.00 H new ATOM 97 N SER A 11 -4.125 -7.167 1.889 1.00 0.00 N ATOM 98 CA SER A 11 -3.015 -7.588 2.811 1.00 0.00 C ATOM 99 C SER A 11 -1.598 -7.753 2.196 1.00 0.00 C ATOM 100 O SER A 11 -0.654 -7.218 2.788 1.00 0.00 O ATOM 101 CB SER A 11 -3.474 -8.823 3.616 1.00 0.00 C ATOM 102 OG SER A 11 -4.622 -8.516 4.394 1.00 0.00 O ATOM 0 H SER A 11 -4.264 -7.794 1.096 1.00 0.00 H new ATOM 0 HA SER A 11 -2.847 -6.739 3.473 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.699 -9.644 2.935 1.00 0.00 H new ATOM 0 HB3 SER A 11 -2.667 -9.160 4.267 1.00 0.00 H new ATOM 0 HG SER A 11 -4.899 -9.311 4.896 1.00 0.00 H new ATOM 103 N ASP A 12 -1.437 -8.459 1.054 1.00 0.00 N ATOM 104 CA ASP A 12 -0.131 -8.590 0.334 1.00 0.00 C ATOM 105 C ASP A 12 0.429 -7.277 -0.322 1.00 0.00 C ATOM 106 O ASP A 12 1.650 -7.122 -0.356 1.00 0.00 O ATOM 107 CB ASP A 12 -0.276 -9.736 -0.703 1.00 0.00 C ATOM 108 CG ASP A 12 1.042 -10.340 -1.201 1.00 0.00 C ATOM 109 OD1 ASP A 12 1.769 -9.658 -1.955 1.00 0.00 O ATOM 110 OD2 ASP A 12 1.349 -11.496 -0.839 1.00 0.00 O ATOM 0 H ASP A 12 -2.202 -8.957 0.599 1.00 0.00 H new ATOM 0 HA ASP A 12 0.625 -8.820 1.085 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -0.876 -10.531 -0.260 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -0.831 -9.358 -1.562 1.00 0.00 H new ATOM 111 N GLU A 13 -0.454 -6.387 -0.817 1.00 0.00 N ATOM 112 CA GLU A 13 -0.136 -5.222 -1.682 1.00 0.00 C ATOM 113 C GLU A 13 0.614 -4.046 -0.973 1.00 0.00 C ATOM 114 O GLU A 13 1.719 -3.749 -1.441 1.00 0.00 O ATOM 115 CB GLU A 13 -1.514 -4.927 -2.373 1.00 0.00 C ATOM 116 CG GLU A 13 -1.777 -3.688 -3.233 1.00 0.00 C ATOM 117 CD GLU A 13 -0.979 -3.582 -4.533 1.00 0.00 C ATOM 118 OE1 GLU A 13 0.270 -3.570 -4.477 1.00 0.00 O ATOM 119 OE2 GLU A 13 -1.602 -3.511 -5.615 1.00 0.00 O ATOM 0 H GLU A 13 -1.452 -6.459 -0.619 1.00 0.00 H new ATOM 0 HA GLU A 13 0.633 -5.417 -2.429 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.734 -5.790 -3.002 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -2.260 -4.914 -1.578 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.838 -3.663 -3.480 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.569 -2.804 -2.631 1.00 0.00 H new ATOM 120 N LEU A 14 0.078 -3.380 0.092 1.00 0.00 N ATOM 121 CA LEU A 14 0.815 -2.281 0.813 1.00 0.00 C ATOM 122 C LEU A 14 2.160 -2.722 1.488 1.00 0.00 C ATOM 123 O LEU A 14 3.123 -1.955 1.396 1.00 0.00 O ATOM 124 CB LEU A 14 -0.108 -1.473 1.796 1.00 0.00 C ATOM 125 CG LEU A 14 0.301 0.021 2.132 1.00 0.00 C ATOM 126 CD1 LEU A 14 -0.119 1.055 1.052 1.00 0.00 C ATOM 127 CD2 LEU A 14 -0.176 0.494 3.524 1.00 0.00 C ATOM 0 H LEU A 14 -0.848 -3.577 0.471 1.00 0.00 H new ATOM 0 HA LEU A 14 1.116 -1.598 0.019 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.114 -1.459 1.376 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.162 -2.025 2.734 1.00 0.00 H new ATOM 0 HG LEU A 14 1.390 -0.017 2.141 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.198 2.051 1.359 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.352 0.801 0.102 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.203 1.039 0.935 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.139 1.525 3.686 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.263 0.435 3.576 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.259 -0.143 4.294 1.00 0.00 H new ATOM 128 N ALA A 15 2.212 -3.926 2.107 1.00 0.00 N ATOM 129 CA ALA A 15 3.483 -4.579 2.533 1.00 0.00 C ATOM 130 C ALA A 15 4.497 -4.965 1.404 1.00 0.00 C ATOM 131 O ALA A 15 5.701 -4.936 1.672 1.00 0.00 O ATOM 132 CB ALA A 15 3.083 -5.806 3.362 1.00 0.00 C ATOM 0 H ALA A 15 1.380 -4.474 2.326 1.00 0.00 H new ATOM 0 HA ALA A 15 4.049 -3.839 3.100 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.980 -6.324 3.701 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.500 -5.487 4.226 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.485 -6.480 2.749 1.00 0.00 H new ATOM 133 N LYS A 16 4.013 -5.269 0.171 1.00 0.00 N ATOM 134 CA LYS A 16 4.837 -5.381 -1.073 1.00 0.00 C ATOM 135 C LYS A 16 5.385 -3.975 -1.535 1.00 0.00 C ATOM 136 O LYS A 16 6.608 -3.847 -1.656 1.00 0.00 O ATOM 137 CB LYS A 16 3.958 -6.191 -2.092 1.00 0.00 C ATOM 138 CG LYS A 16 4.398 -6.440 -3.553 1.00 0.00 C ATOM 139 CD LYS A 16 5.437 -7.559 -3.794 1.00 0.00 C ATOM 140 CE LYS A 16 5.645 -7.862 -5.285 1.00 0.00 C ATOM 141 NZ LYS A 16 6.670 -8.901 -5.461 1.00 0.00 N ATOM 0 H LYS A 16 3.022 -5.447 0.005 1.00 0.00 H new ATOM 0 HA LYS A 16 5.769 -5.931 -0.939 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.787 -7.171 -1.646 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.992 -5.689 -2.138 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.509 -6.672 -4.139 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.806 -5.509 -3.947 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.389 -7.267 -3.350 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.113 -8.466 -3.285 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.706 -8.190 -5.730 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.945 -6.954 -5.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.798 -9.094 -6.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.569 -8.574 -5.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.368 -9.772 -4.979 1.00 0.00 H new ATOM 142 N LEU A 17 4.509 -2.950 -1.709 1.00 0.00 N ATOM 143 CA LEU A 17 4.870 -1.558 -2.076 1.00 0.00 C ATOM 144 C LEU A 17 5.774 -0.773 -1.074 1.00 0.00 C ATOM 145 O LEU A 17 6.664 -0.078 -1.573 1.00 0.00 O ATOM 146 CB LEU A 17 3.621 -0.720 -2.489 1.00 0.00 C ATOM 147 CG LEU A 17 2.842 -1.103 -3.812 1.00 0.00 C ATOM 148 CD1 LEU A 17 1.331 -0.776 -3.737 1.00 0.00 C ATOM 149 CD2 LEU A 17 3.452 -0.519 -5.113 1.00 0.00 C ATOM 0 H LEU A 17 3.503 -3.075 -1.594 1.00 0.00 H new ATOM 0 HA LEU A 17 5.516 -1.700 -2.943 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.909 -0.762 -1.664 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.938 0.319 -2.583 1.00 0.00 H new ATOM 0 HG LEU A 17 2.960 -2.185 -3.872 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.850 -1.061 -4.673 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.879 -1.330 -2.914 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.198 0.293 -3.571 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.854 -0.833 -5.968 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.459 0.569 -5.055 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.473 -0.883 -5.231 1.00 0.00 H new ATOM 150 N LEU A 18 5.574 -0.867 0.270 1.00 0.00 N ATOM 151 CA LEU A 18 6.427 -0.161 1.288 1.00 0.00 C ATOM 152 C LEU A 18 7.940 -0.553 1.302 1.00 0.00 C ATOM 153 O LEU A 18 8.762 0.357 1.452 1.00 0.00 O ATOM 154 CB LEU A 18 5.777 -0.230 2.713 1.00 0.00 C ATOM 155 CG LEU A 18 4.496 0.663 2.970 1.00 0.00 C ATOM 156 CD1 LEU A 18 3.555 0.063 4.039 1.00 0.00 C ATOM 157 CD2 LEU A 18 4.792 2.151 3.290 1.00 0.00 C ATOM 0 H LEU A 18 4.827 -1.426 0.682 1.00 0.00 H new ATOM 0 HA LEU A 18 6.446 0.878 0.960 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.510 -1.268 2.912 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.536 0.050 3.444 1.00 0.00 H new ATOM 0 HG LEU A 18 3.984 0.654 2.008 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.694 0.717 4.174 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.216 -0.921 3.714 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.091 -0.031 4.984 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.854 2.682 3.451 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.404 2.215 4.190 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.327 2.603 2.455 1.00 0.00 H new ATOM 158 N ARG A 19 8.287 -1.852 1.113 1.00 0.00 N ATOM 159 CA ARG A 19 9.690 -2.312 0.846 1.00 0.00 C ATOM 160 C ARG A 19 10.356 -1.791 -0.474 1.00 0.00 C ATOM 161 O ARG A 19 11.535 -1.428 -0.413 1.00 0.00 O ATOM 162 CB ARG A 19 9.859 -3.831 1.063 1.00 0.00 C ATOM 163 CG ARG A 19 9.161 -4.862 0.130 1.00 0.00 C ATOM 164 CD ARG A 19 9.463 -6.314 0.518 1.00 0.00 C ATOM 165 NE ARG A 19 8.772 -7.250 -0.405 1.00 0.00 N ATOM 166 CZ ARG A 19 9.040 -8.572 -0.559 1.00 0.00 C ATOM 167 NH1 ARG A 19 9.978 -9.272 0.097 1.00 0.00 N ATOM 168 NH2 ARG A 19 8.306 -9.232 -1.435 1.00 0.00 N ATOM 0 H ARG A 19 7.610 -2.614 1.140 1.00 0.00 H new ATOM 0 HA ARG A 19 10.277 -1.807 1.613 1.00 0.00 H new ATOM 0 HB2 ARG A 19 10.928 -4.041 1.025 1.00 0.00 H new ATOM 0 HB3 ARG A 19 9.528 -4.046 2.079 1.00 0.00 H new ATOM 0 HG2 ARG A 19 8.084 -4.700 0.158 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.482 -4.691 -0.898 1.00 0.00 H new ATOM 0 HD2 ARG A 19 10.538 -6.490 0.487 1.00 0.00 H new ATOM 0 HD3 ARG A 19 9.140 -6.498 1.543 1.00 0.00 H new ATOM 0 HE ARG A 19 8.023 -6.862 -0.979 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.570 -8.809 0.787 1.00 0.00 H new ATOM 0 HH12 ARG A 19 10.099 -10.267 -0.094 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.578 -8.747 -1.959 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.467 -10.227 -1.588 1.00 0.00 H new ATOM 169 N LEU A 20 9.611 -1.734 -1.609 1.00 0.00 N ATOM 170 CA LEU A 20 10.055 -1.051 -2.866 1.00 0.00 C ATOM 171 C LEU A 20 10.214 0.505 -2.770 1.00 0.00 C ATOM 172 O LEU A 20 11.272 1.006 -3.165 1.00 0.00 O ATOM 173 CB LEU A 20 9.135 -1.469 -4.080 1.00 0.00 C ATOM 174 CG LEU A 20 9.443 -2.821 -4.815 1.00 0.00 C ATOM 175 CD1 LEU A 20 8.174 -3.398 -5.489 1.00 0.00 C ATOM 176 CD2 LEU A 20 10.587 -2.708 -5.862 1.00 0.00 C ATOM 0 H LEU A 20 8.686 -2.158 -1.684 1.00 0.00 H new ATOM 0 HA LEU A 20 11.071 -1.407 -3.038 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.108 -1.513 -3.719 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.178 -0.670 -4.821 1.00 0.00 H new ATOM 0 HG LEU A 20 9.784 -3.504 -4.036 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.421 -4.334 -5.989 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.411 -3.581 -4.732 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.795 -2.685 -6.221 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.747 -3.678 -6.332 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.313 -1.977 -6.623 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.504 -2.389 -5.366 1.00 0.00 H new ATOM 177 N HIS A 21 9.170 1.228 -2.294 1.00 0.00 N ATOM 178 CA HIS A 21 9.060 2.703 -2.361 1.00 0.00 C ATOM 179 C HIS A 21 8.405 3.096 -1.014 1.00 0.00 C ATOM 180 O HIS A 21 7.219 2.816 -0.793 1.00 0.00 O ATOM 181 CB HIS A 21 8.205 3.117 -3.597 1.00 0.00 C ATOM 182 CG HIS A 21 8.953 3.100 -4.924 1.00 0.00 C ATOM 183 ND1 HIS A 21 9.790 4.112 -5.364 1.00 0.00 N ATOM 184 CD2 HIS A 21 8.864 2.085 -5.891 1.00 0.00 C ATOM 185 CE1 HIS A 21 10.147 3.608 -6.586 1.00 0.00 C ATOM 186 NE2 HIS A 21 9.646 2.399 -6.990 1.00 0.00 N ATOM 0 H HIS A 21 8.366 0.791 -1.844 1.00 0.00 H new ATOM 0 HA HIS A 21 10.016 3.211 -2.491 1.00 0.00 H new ATOM 0 HB2 HIS A 21 7.348 2.447 -3.670 1.00 0.00 H new ATOM 0 HB3 HIS A 21 7.812 4.120 -3.430 1.00 0.00 H new ATOM 0 HD2 HIS A 21 8.271 1.188 -5.792 1.00 0.00 H new ATOM 0 HE1 HIS A 21 10.819 4.160 -7.227 1.00 0.00 H new ATOM 0 HE2 HIS A 21 9.804 1.879 -7.853 1.00 0.00 H new ATOM 187 N ALA A 22 9.216 3.689 -0.115 1.00 0.00 N ATOM 188 CA ALA A 22 8.778 4.094 1.251 1.00 0.00 C ATOM 189 C ALA A 22 7.959 5.414 1.353 1.00 0.00 C ATOM 190 O ALA A 22 6.960 5.400 2.082 1.00 0.00 O ATOM 191 CB ALA A 22 10.006 4.072 2.175 1.00 0.00 C ATOM 0 H ALA A 22 10.194 3.904 -0.308 1.00 0.00 H new ATOM 0 HA ALA A 22 8.039 3.362 1.577 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.709 4.366 3.182 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.425 3.066 2.199 1.00 0.00 H new ATOM 0 HB3 ALA A 22 10.756 4.769 1.800 1.00 0.00 H new