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+ -165:sc= 0.897 (180deg=0) USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= 0.791 USER MOD Single : A 1 TYR OH : rot 180:sc= -0.369 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 53:sc= 0.267 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 -9.956 -1.281 0.860 1.00 0.00 N ATOM 5 CA TYR A 1 -8.651 -1.017 1.576 1.00 0.00 C ATOM 6 C TYR A 1 -8.670 0.381 2.298 1.00 0.00 C ATOM 7 O TYR A 1 -8.454 0.441 3.509 1.00 0.00 O ATOM 8 CB TYR A 1 -7.354 -1.160 0.685 1.00 0.00 C ATOM 9 CG TYR A 1 -5.986 -1.342 1.381 1.00 0.00 C ATOM 10 CD1 TYR A 1 -5.454 -0.377 2.233 1.00 0.00 C ATOM 11 CD2 TYR A 1 -5.251 -2.494 1.141 1.00 0.00 C ATOM 12 CE1 TYR A 1 -4.345 -0.669 3.003 1.00 0.00 C ATOM 13 CE2 TYR A 1 -4.139 -2.782 1.905 1.00 0.00 C ATOM 14 CZ TYR A 1 -3.720 -1.893 2.872 1.00 0.00 C ATOM 15 OH TYR A 1 -2.701 -2.242 3.716 1.00 0.00 O ATOM 0 H1 TYR A 1 -10.019 -2.289 0.613 1.00 0.00 H new ATOM 0 H2 TYR A 1 -10.750 -1.027 1.481 1.00 0.00 H new ATOM 0 H3 TYR A 1 -9.998 -0.709 -0.008 1.00 0.00 H new ATOM 0 HA TYR A 1 -8.581 -1.814 2.316 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -7.502 -2.012 0.022 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -7.288 -0.273 0.055 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -5.909 0.601 2.292 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -5.551 -3.168 0.352 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.968 0.059 3.706 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.597 -3.703 1.746 1.00 0.00 H new ATOM 0 HH TYR A 1 -2.376 -3.137 3.484 1.00 0.00 H new ATOM 16 N THR A 2 -8.835 1.481 1.513 1.00 0.00 N ATOM 17 CA THR A 2 -8.658 2.912 1.845 1.00 0.00 C ATOM 18 C THR A 2 -7.434 3.277 2.767 1.00 0.00 C ATOM 19 O THR A 2 -7.260 2.743 3.867 1.00 0.00 O ATOM 20 CB THR A 2 -9.996 3.552 2.327 1.00 0.00 C ATOM 21 OG1 THR A 2 -11.143 2.935 1.746 1.00 0.00 O ATOM 22 CG2 THR A 2 -10.168 5.062 2.077 1.00 0.00 C ATOM 0 H THR A 2 -9.123 1.371 0.541 1.00 0.00 H new ATOM 0 HA THR A 2 -8.375 3.371 0.898 1.00 0.00 H new ATOM 0 HB THR A 2 -9.925 3.384 3.402 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.954 3.371 2.081 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.137 5.386 2.457 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.376 5.608 2.590 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.112 5.262 1.007 1.00 0.00 H new ATOM 23 N VAL A 3 -6.690 4.254 2.249 1.00 0.00 N ATOM 24 CA VAL A 3 -5.617 5.011 2.975 1.00 0.00 C ATOM 25 C VAL A 3 -5.598 6.373 2.141 1.00 0.00 C ATOM 26 O VAL A 3 -5.128 6.269 0.997 1.00 0.00 O ATOM 27 CB VAL A 3 -4.168 4.390 3.147 1.00 0.00 C ATOM 28 CG1 VAL A 3 -3.229 5.195 4.101 1.00 0.00 C ATOM 29 CG2 VAL A 3 -4.088 2.895 3.555 1.00 0.00 C ATOM 0 H VAL A 3 -6.804 4.566 1.285 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.866 5.062 4.035 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.817 4.466 2.118 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -2.260 4.700 4.160 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -3.097 6.206 3.714 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.674 5.242 5.095 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -3.043 2.596 3.638 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.584 2.753 4.515 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.581 2.284 2.798 1.00 0.00 H new ATOM 30 N PRO A 4 -6.076 7.613 2.553 1.00 0.00 N ATOM 31 CA PRO A 4 -6.063 8.839 1.694 1.00 0.00 C ATOM 32 C PRO A 4 -6.981 8.669 0.449 1.00 0.00 C ATOM 33 O PRO A 4 -8.174 8.391 0.616 1.00 0.00 O ATOM 34 CB PRO A 4 -6.496 9.971 2.643 1.00 0.00 C ATOM 35 CG PRO A 4 -7.203 9.290 3.812 1.00 0.00 C ATOM 36 CD PRO A 4 -6.475 7.958 3.934 1.00 0.00 C ATOM 0 HA PRO A 4 -5.086 9.053 1.261 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.634 10.543 2.987 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.162 10.671 2.138 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -7.124 9.877 4.727 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -8.266 9.151 3.614 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.606 8.041 4.587 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -7.122 7.192 4.361 1.00 0.00 H new ATOM 37 N SER A 5 -6.381 8.778 -0.751 1.00 0.00 N ATOM 38 CA SER A 5 -7.022 8.368 -2.033 1.00 0.00 C ATOM 39 C SER A 5 -6.248 7.151 -2.649 1.00 0.00 C ATOM 40 O SER A 5 -5.595 7.250 -3.697 1.00 0.00 O ATOM 41 CB SER A 5 -7.121 9.616 -2.928 1.00 0.00 C ATOM 42 OG SER A 5 -5.823 10.073 -3.286 1.00 0.00 O ATOM 0 H SER A 5 -5.439 9.151 -0.869 1.00 0.00 H new ATOM 0 HA SER A 5 -8.039 8.001 -1.898 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.692 9.383 -3.827 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.660 10.405 -2.404 1.00 0.00 H new ATOM 0 HG SER A 5 -5.310 9.332 -3.672 1.00 0.00 H new ATOM 62 N THR A 7 -7.224 2.960 -2.306 1.00 0.00 N ATOM 63 CA THR A 7 -7.854 1.676 -1.931 1.00 0.00 C ATOM 64 C THR A 7 -7.095 0.642 -2.818 1.00 0.00 C ATOM 65 O THR A 7 -7.382 0.580 -4.019 1.00 0.00 O ATOM 66 CB THR A 7 -9.412 1.672 -2.023 1.00 0.00 C ATOM 67 OG1 THR A 7 -9.855 0.435 -1.487 1.00 0.00 O ATOM 68 CG2 THR A 7 -10.139 1.848 -3.377 1.00 0.00 C ATOM 0 HA THR A 7 -7.751 1.433 -0.873 1.00 0.00 H new ATOM 0 HB THR A 7 -9.674 2.587 -1.492 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.833 0.394 -1.525 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.217 1.815 -3.218 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.866 2.808 -3.815 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.847 1.045 -4.054 1.00 0.00 H new ATOM 69 N PHE A 8 -6.106 -0.090 -2.254 1.00 0.00 N ATOM 70 CA PHE A 8 -5.142 -0.938 -3.011 1.00 0.00 C ATOM 71 C PHE A 8 -5.837 -2.335 -3.250 1.00 0.00 C ATOM 72 O PHE A 8 -6.794 -2.361 -4.030 1.00 0.00 O ATOM 73 CB PHE A 8 -3.717 -0.934 -2.337 1.00 0.00 C ATOM 74 CG PHE A 8 -3.034 0.347 -1.804 1.00 0.00 C ATOM 75 CD1 PHE A 8 -3.453 0.880 -0.590 1.00 0.00 C ATOM 76 CD2 PHE A 8 -1.898 0.867 -2.411 1.00 0.00 C ATOM 77 CE1 PHE A 8 -2.721 1.874 0.024 1.00 0.00 C ATOM 78 CE2 PHE A 8 -1.177 1.873 -1.798 1.00 0.00 C ATOM 79 CZ PHE A 8 -1.585 2.372 -0.578 1.00 0.00 C ATOM 0 H PHE A 8 -5.949 -0.112 -1.246 1.00 0.00 H new ATOM 0 HA PHE A 8 -4.911 -0.543 -4.000 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.772 -1.626 -1.497 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.031 -1.369 -3.064 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -4.357 0.513 -0.126 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.577 0.483 -3.368 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -3.039 2.264 0.980 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -0.293 2.270 -2.274 1.00 0.00 H new ATOM 0 HZ PHE A 8 -1.015 3.152 -0.095 1.00 0.00 H new ATOM 80 N SER A 9 -5.401 -3.442 -2.595 1.00 0.00 N ATOM 81 CA SER A 9 -6.027 -4.781 -2.596 1.00 0.00 C ATOM 82 C SER A 9 -5.574 -5.452 -1.276 1.00 0.00 C ATOM 83 O SER A 9 -4.392 -5.477 -0.914 1.00 0.00 O ATOM 84 CB SER A 9 -5.601 -5.656 -3.781 1.00 0.00 C ATOM 85 OG SER A 9 -5.947 -5.029 -5.006 1.00 0.00 O ATOM 0 H SER A 9 -4.557 -3.418 -2.022 1.00 0.00 H new ATOM 0 HA SER A 9 -7.108 -4.674 -2.683 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.526 -5.830 -3.745 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.084 -6.631 -3.714 1.00 0.00 H new ATOM 0 HG SER A 9 -5.668 -5.597 -5.754 1.00 0.00 H new ATOM 86 N ARG A 10 -6.571 -6.046 -0.618 1.00 0.00 N ATOM 87 CA ARG A 10 -6.571 -6.551 0.755 1.00 0.00 C ATOM 88 C ARG A 10 -5.275 -7.157 1.379 1.00 0.00 C ATOM 89 O ARG A 10 -4.969 -8.351 1.286 1.00 0.00 O ATOM 90 CB ARG A 10 -7.826 -7.493 0.849 1.00 0.00 C ATOM 91 CG ARG A 10 -8.864 -7.062 1.905 1.00 0.00 C ATOM 92 CD ARG A 10 -10.038 -8.035 2.085 1.00 0.00 C ATOM 93 NE ARG A 10 -10.982 -7.511 3.104 1.00 0.00 N ATOM 94 CZ ARG A 10 -12.217 -8.002 3.386 1.00 0.00 C ATOM 95 NH1 ARG A 10 -12.806 -9.052 2.792 1.00 0.00 N ATOM 96 NH2 ARG A 10 -12.902 -7.389 4.332 1.00 0.00 N ATOM 0 H ARG A 10 -7.473 -6.198 -1.069 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.614 -5.678 1.406 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.311 -7.531 -0.126 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.490 -8.505 1.078 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -8.359 -6.942 2.863 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -9.259 -6.084 1.629 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -10.555 -8.173 1.135 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.667 -9.013 2.391 1.00 0.00 H new ATOM 0 HE ARG A 10 -10.673 -6.703 3.645 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -12.318 -9.560 2.054 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -13.741 -9.342 3.079 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -12.499 -6.585 4.814 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -13.834 -7.719 4.582 1.00 0.00 H new ATOM 97 N SER A 11 -4.564 -6.227 2.042 1.00 0.00 N ATOM 98 CA SER A 11 -3.327 -6.452 2.876 1.00 0.00 C ATOM 99 C SER A 11 -2.203 -7.384 2.293 1.00 0.00 C ATOM 100 O SER A 11 -1.778 -8.392 2.874 1.00 0.00 O ATOM 101 CB SER A 11 -3.735 -6.784 4.335 1.00 0.00 C ATOM 102 OG SER A 11 -2.587 -6.809 5.170 1.00 0.00 O ATOM 0 H SER A 11 -4.834 -5.244 2.022 1.00 0.00 H new ATOM 0 HA SER A 11 -2.795 -5.501 2.851 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.444 -6.041 4.700 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.240 -7.750 4.369 1.00 0.00 H new ATOM 0 HG SER A 11 -2.855 -7.018 6.089 1.00 0.00 H new ATOM 103 N ASP A 12 -1.725 -6.955 1.109 1.00 0.00 N ATOM 104 CA ASP A 12 -0.510 -7.464 0.406 1.00 0.00 C ATOM 105 C ASP A 12 0.200 -6.304 -0.354 1.00 0.00 C ATOM 106 O ASP A 12 1.431 -6.247 -0.317 1.00 0.00 O ATOM 107 CB ASP A 12 -0.824 -8.689 -0.501 1.00 0.00 C ATOM 108 CG ASP A 12 0.397 -9.515 -0.912 1.00 0.00 C ATOM 109 OD1 ASP A 12 1.233 -9.008 -1.690 1.00 0.00 O ATOM 110 OD2 ASP A 12 0.520 -10.673 -0.458 1.00 0.00 O ATOM 0 H ASP A 12 -2.188 -6.212 0.586 1.00 0.00 H new ATOM 0 HA ASP A 12 0.189 -7.836 1.155 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.526 -9.339 0.021 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.326 -8.337 -1.402 1.00 0.00 H new ATOM 111 N GLU A 13 -0.572 -5.401 -0.993 1.00 0.00 N ATOM 112 CA GLU A 13 -0.091 -4.230 -1.770 1.00 0.00 C ATOM 113 C GLU A 13 0.644 -3.135 -0.924 1.00 0.00 C ATOM 114 O GLU A 13 1.740 -2.759 -1.341 1.00 0.00 O ATOM 115 CB GLU A 13 -1.296 -3.600 -2.536 1.00 0.00 C ATOM 116 CG GLU A 13 -2.118 -4.393 -3.573 1.00 0.00 C ATOM 117 CD GLU A 13 -1.395 -4.654 -4.893 1.00 0.00 C ATOM 118 OE1 GLU A 13 -0.433 -5.452 -4.903 1.00 0.00 O ATOM 119 OE2 GLU A 13 -1.788 -4.063 -5.921 1.00 0.00 O ATOM 0 H GLU A 13 -1.590 -5.467 -0.984 1.00 0.00 H new ATOM 0 HA GLU A 13 0.664 -4.608 -2.459 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.999 -3.251 -1.780 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.914 -2.717 -3.048 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.404 -5.349 -3.136 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -3.039 -3.849 -3.780 1.00 0.00 H new ATOM 120 N LEU A 14 0.108 -2.655 0.238 1.00 0.00 N ATOM 121 CA LEU A 14 0.797 -1.686 1.149 1.00 0.00 C ATOM 122 C LEU A 14 2.208 -2.162 1.651 1.00 0.00 C ATOM 123 O LEU A 14 3.159 -1.387 1.525 1.00 0.00 O ATOM 124 CB LEU A 14 -0.202 -1.287 2.290 1.00 0.00 C ATOM 125 CG LEU A 14 0.082 -0.021 3.179 1.00 0.00 C ATOM 126 CD1 LEU A 14 -0.235 1.336 2.488 1.00 0.00 C ATOM 127 CD2 LEU A 14 -0.670 -0.092 4.533 1.00 0.00 C ATOM 0 H LEU A 14 -0.816 -2.930 0.571 1.00 0.00 H new ATOM 0 HA LEU A 14 1.054 -0.790 0.584 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.180 -1.147 1.830 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.285 -2.142 2.961 1.00 0.00 H new ATOM 0 HG LEU A 14 1.159 -0.048 3.348 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.010 2.154 3.172 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.373 1.437 1.589 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.290 1.369 2.218 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.449 0.800 5.119 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.743 -0.150 4.351 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.347 -0.976 5.082 1.00 0.00 H new ATOM 128 N ALA A 15 2.332 -3.420 2.137 1.00 0.00 N ATOM 129 CA ALA A 15 3.636 -4.072 2.423 1.00 0.00 C ATOM 130 C ALA A 15 4.535 -4.477 1.222 1.00 0.00 C ATOM 131 O ALA A 15 5.755 -4.477 1.413 1.00 0.00 O ATOM 132 CB ALA A 15 3.308 -5.309 3.274 1.00 0.00 C ATOM 0 H ALA A 15 1.529 -4.014 2.343 1.00 0.00 H new ATOM 0 HA ALA A 15 4.251 -3.320 2.917 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.230 -5.836 3.520 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.812 -4.997 4.193 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.649 -5.972 2.713 1.00 0.00 H new ATOM 133 N LYS A 16 3.974 -4.778 0.024 1.00 0.00 N ATOM 134 CA LYS A 16 4.734 -4.956 -1.249 1.00 0.00 C ATOM 135 C LYS A 16 5.362 -3.602 -1.760 1.00 0.00 C ATOM 136 O LYS A 16 6.590 -3.545 -1.871 1.00 0.00 O ATOM 137 CB LYS A 16 3.782 -5.726 -2.226 1.00 0.00 C ATOM 138 CG LYS A 16 4.320 -6.201 -3.607 1.00 0.00 C ATOM 139 CD LYS A 16 5.174 -7.498 -3.671 1.00 0.00 C ATOM 140 CE LYS A 16 4.442 -8.863 -3.621 1.00 0.00 C ATOM 141 NZ LYS A 16 3.797 -9.237 -4.896 1.00 0.00 N ATOM 0 H LYS A 16 2.969 -4.907 -0.091 1.00 0.00 H new ATOM 0 HA LYS A 16 5.632 -5.563 -1.130 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.416 -6.606 -1.698 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.920 -5.086 -2.414 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.463 -6.337 -4.266 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.918 -5.391 -4.025 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.757 -7.467 -4.591 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.883 -7.470 -2.843 1.00 0.00 H new ATOM 0 HE2 LYS A 16 5.156 -9.638 -3.344 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.686 -8.831 -2.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.327 -10.159 -4.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.092 -8.517 -5.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.517 -9.299 -5.644 1.00 0.00 H new ATOM 142 N LEU A 17 4.545 -2.537 -1.970 1.00 0.00 N ATOM 143 CA LEU A 17 4.971 -1.189 -2.394 1.00 0.00 C ATOM 144 C LEU A 17 5.838 -0.399 -1.358 1.00 0.00 C ATOM 145 O LEU A 17 6.843 0.154 -1.816 1.00 0.00 O ATOM 146 CB LEU A 17 3.766 -0.363 -2.944 1.00 0.00 C ATOM 147 CG LEU A 17 3.049 -0.733 -4.303 1.00 0.00 C ATOM 148 CD1 LEU A 17 2.137 -1.992 -4.259 1.00 0.00 C ATOM 149 CD2 LEU A 17 2.220 0.454 -4.865 1.00 0.00 C ATOM 0 H LEU A 17 3.535 -2.602 -1.842 1.00 0.00 H new ATOM 0 HA LEU A 17 5.668 -1.355 -3.215 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.998 -0.373 -2.170 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.108 0.667 -3.039 1.00 0.00 H new ATOM 0 HG LEU A 17 3.884 -0.970 -4.962 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.695 -2.156 -5.242 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.731 -2.862 -3.979 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.345 -1.842 -3.525 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.745 0.156 -5.799 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.455 0.737 -4.143 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.878 1.303 -5.048 1.00 0.00 H new ATOM 150 N LEU A 18 5.501 -0.329 -0.038 1.00 0.00 N ATOM 151 CA LEU A 18 6.357 0.351 0.988 1.00 0.00 C ATOM 152 C LEU A 18 7.687 -0.387 1.351 1.00 0.00 C ATOM 153 O LEU A 18 8.643 0.321 1.683 1.00 0.00 O ATOM 154 CB LEU A 18 5.484 0.754 2.228 1.00 0.00 C ATOM 155 CG LEU A 18 4.482 1.972 2.081 1.00 0.00 C ATOM 156 CD1 LEU A 18 3.143 1.651 1.370 1.00 0.00 C ATOM 157 CD2 LEU A 18 4.192 2.692 3.423 1.00 0.00 C ATOM 0 H LEU A 18 4.645 -0.733 0.343 1.00 0.00 H new ATOM 0 HA LEU A 18 6.735 1.263 0.527 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.903 -0.120 2.523 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.161 0.979 3.052 1.00 0.00 H new ATOM 0 HG LEU A 18 5.033 2.645 1.424 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.531 2.552 1.322 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.344 1.294 0.360 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.611 0.880 1.928 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.499 3.516 3.252 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.750 1.986 4.126 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.123 3.081 3.836 1.00 0.00 H new ATOM 158 N ARG A 19 7.766 -1.739 1.259 1.00 0.00 N ATOM 159 CA ARG A 19 9.056 -2.507 1.322 1.00 0.00 C ATOM 160 C ARG A 19 9.971 -2.304 0.059 1.00 0.00 C ATOM 161 O ARG A 19 11.185 -2.213 0.263 1.00 0.00 O ATOM 162 CB ARG A 19 8.837 -4.026 1.596 1.00 0.00 C ATOM 163 CG ARG A 19 8.376 -4.416 3.027 1.00 0.00 C ATOM 164 CD ARG A 19 8.163 -5.921 3.227 1.00 0.00 C ATOM 165 NE ARG A 19 7.721 -6.199 4.617 1.00 0.00 N ATOM 166 CZ ARG A 19 7.650 -7.419 5.211 1.00 0.00 C ATOM 167 NH1 ARG A 19 7.968 -8.593 4.647 1.00 0.00 N ATOM 168 NH2 ARG A 19 7.229 -7.451 6.461 1.00 0.00 N ATOM 0 H ARG A 19 6.946 -2.334 1.139 1.00 0.00 H new ATOM 0 HA ARG A 19 9.587 -2.082 2.174 1.00 0.00 H new ATOM 0 HB2 ARG A 19 8.097 -4.397 0.887 1.00 0.00 H new ATOM 0 HB3 ARG A 19 9.770 -4.548 1.385 1.00 0.00 H new ATOM 0 HG2 ARG A 19 9.119 -4.066 3.744 1.00 0.00 H new ATOM 0 HG3 ARG A 19 7.445 -3.895 3.252 1.00 0.00 H new ATOM 0 HD2 ARG A 19 7.417 -6.287 2.521 1.00 0.00 H new ATOM 0 HD3 ARG A 19 9.089 -6.457 3.019 1.00 0.00 H new ATOM 0 HE ARG A 19 7.444 -5.396 5.181 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.299 -8.622 3.683 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.879 -9.457 5.182 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.975 -6.585 6.936 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.158 -8.342 6.952 1.00 0.00 H new ATOM 169 N LEU A 20 9.421 -2.211 -1.187 1.00 0.00 N ATOM 170 CA LEU A 20 10.183 -1.803 -2.408 1.00 0.00 C ATOM 171 C LEU A 20 10.623 -0.301 -2.451 1.00 0.00 C ATOM 172 O LEU A 20 11.811 -0.050 -2.680 1.00 0.00 O ATOM 173 CB LEU A 20 9.406 -2.228 -3.716 1.00 0.00 C ATOM 174 CG LEU A 20 9.555 -3.707 -4.222 1.00 0.00 C ATOM 175 CD1 LEU A 20 8.323 -4.148 -5.048 1.00 0.00 C ATOM 176 CD2 LEU A 20 10.853 -3.951 -5.045 1.00 0.00 C ATOM 0 H LEU A 20 8.439 -2.416 -1.374 1.00 0.00 H new ATOM 0 HA LEU A 20 11.125 -2.349 -2.357 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.346 -2.039 -3.549 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.725 -1.567 -4.522 1.00 0.00 H new ATOM 0 HG LEU A 20 9.624 -4.316 -3.321 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.459 -5.176 -5.383 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.428 -4.083 -4.429 1.00 0.00 H new ATOM 0 HD13 LEU A 20 8.213 -3.496 -5.914 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.892 -4.993 -5.363 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.855 -3.304 -5.922 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.723 -3.728 -4.427 1.00 0.00 H new ATOM 177 N HIS A 21 9.674 0.653 -2.276 1.00 0.00 N ATOM 178 CA HIS A 21 9.869 2.102 -2.537 1.00 0.00 C ATOM 179 C HIS A 21 9.081 2.854 -1.434 1.00 0.00 C ATOM 180 O HIS A 21 7.863 2.672 -1.307 1.00 0.00 O ATOM 181 CB HIS A 21 9.331 2.460 -3.956 1.00 0.00 C ATOM 182 CG HIS A 21 10.261 2.088 -5.104 1.00 0.00 C ATOM 183 ND1 HIS A 21 11.359 2.838 -5.497 1.00 0.00 N ATOM 184 CD2 HIS A 21 10.105 0.975 -5.947 1.00 0.00 C ATOM 185 CE1 HIS A 21 11.785 2.091 -6.562 1.00 0.00 C ATOM 186 NE2 HIS A 21 11.101 0.956 -6.909 1.00 0.00 N ATOM 0 H HIS A 21 8.735 0.433 -1.944 1.00 0.00 H new ATOM 0 HA HIS A 21 10.922 2.381 -2.513 1.00 0.00 H new ATOM 0 HB2 HIS A 21 8.375 1.958 -4.104 1.00 0.00 H new ATOM 0 HB3 HIS A 21 9.138 3.532 -3.996 1.00 0.00 H new ATOM 0 HD2 HIS A 21 9.320 0.239 -5.858 1.00 0.00 H new ATOM 0 HE1 HIS A 21 12.655 2.395 -7.125 1.00 0.00 H new ATOM 0 HE2 HIS A 21 11.275 0.288 -7.660 1.00 0.00 H new ATOM 187 N ALA A 22 9.801 3.686 -0.646 1.00 0.00 N ATOM 188 CA ALA A 22 9.218 4.554 0.409 1.00 0.00 C ATOM 189 C ALA A 22 9.887 5.948 0.264 1.00 0.00 C ATOM 190 O ALA A 22 10.993 6.187 0.774 1.00 0.00 O ATOM 191 CB ALA A 22 9.432 3.912 1.793 1.00 0.00 C ATOM 0 H ALA A 22 10.814 3.776 -0.724 1.00 0.00 H new ATOM 0 HA ALA A 22 8.139 4.670 0.303 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.002 4.554 2.562 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.946 2.937 1.821 1.00 0.00 H new ATOM 0 HB3 ALA A 22 10.500 3.791 1.977 1.00 0.00 H new