USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 371 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 Single : A 1 ARG N :NH3+ -158:sc= -0.186 (180deg=-0.897) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -59:sc= -0.59 USER MOD Single : A 21 CYS SG : rot -47:sc= 0.387 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= -1.09 K(o=-1.1,f=-1.9) USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-0.98) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=-0.032) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 30.016 17.539 2.066 1.00 0.00 N ATOM 2 CA ARG A 1 30.709 17.105 0.820 1.00 0.00 C ATOM 3 C ARG A 1 29.713 16.385 -0.084 1.00 0.00 C ATOM 4 O ARG A 1 29.450 16.820 -1.205 1.00 0.00 O ATOM 5 CB ARG A 1 31.864 16.162 1.174 1.00 0.00 C ATOM 6 CG ARG A 1 32.816 16.841 2.163 1.00 0.00 C ATOM 7 CD ARG A 1 33.513 18.025 1.489 1.00 0.00 C ATOM 8 NE ARG A 1 34.524 18.593 2.385 1.00 0.00 N ATOM 9 CZ ARG A 1 34.252 19.527 3.310 1.00 0.00 C ATOM 10 NH1 ARG A 1 33.044 20.007 3.485 1.00 0.00 N ATOM 11 NH2 ARG A 1 35.222 19.972 4.061 1.00 0.00 N ATOM 0 H1 ARG A 1 30.544 18.322 2.502 1.00 0.00 H new ATOM 0 H2 ARG A 1 29.053 17.857 1.835 1.00 0.00 H new ATOM 0 H3 ARG A 1 29.966 16.741 2.732 1.00 0.00 H new ATOM 0 HA ARG A 1 31.108 17.976 0.301 1.00 0.00 H new ATOM 0 HB2 ARG A 1 31.472 15.242 1.608 1.00 0.00 H new ATOM 0 HB3 ARG A 1 32.405 15.883 0.270 1.00 0.00 H new ATOM 0 HG2 ARG A 1 32.262 17.184 3.037 1.00 0.00 H new ATOM 0 HG3 ARG A 1 33.558 16.125 2.517 1.00 0.00 H new ATOM 0 HD2 ARG A 1 33.981 17.700 0.560 1.00 0.00 H new ATOM 0 HD3 ARG A 1 32.779 18.787 1.227 1.00 0.00 H new ATOM 0 HE ARG A 1 35.485 18.261 2.301 1.00 0.00 H new ATOM 0 HH11 ARG A 1 32.273 19.671 2.908 1.00 0.00 H new ATOM 0 HH12 ARG A 1 32.875 20.716 4.198 1.00 0.00 H new ATOM 0 HH21 ARG A 1 36.168 19.610 3.940 1.00 0.00 H new ATOM 0 HH22 ARG A 1 35.034 20.682 4.769 1.00 0.00 H new ATOM 25 N SER A 2 29.161 15.282 0.412 1.00 0.00 N ATOM 26 CA SER A 2 28.189 14.509 -0.359 1.00 0.00 C ATOM 27 C SER A 2 26.971 15.348 -0.756 1.00 0.00 C ATOM 28 O SER A 2 26.331 15.073 -1.771 1.00 0.00 O ATOM 29 CB SER A 2 27.728 13.303 0.458 1.00 0.00 C ATOM 30 OG SER A 2 26.966 13.755 1.569 1.00 0.00 O ATOM 0 H SER A 2 29.367 14.904 1.337 1.00 0.00 H new ATOM 0 HA SER A 2 28.682 14.181 -1.274 1.00 0.00 H new ATOM 0 HB2 SER A 2 27.129 12.636 -0.162 1.00 0.00 H new ATOM 0 HB3 SER A 2 28.590 12.730 0.801 1.00 0.00 H new ATOM 0 HG SER A 2 26.666 12.985 2.095 1.00 0.00 H new ATOM 36 N LEU A 3 26.647 16.367 0.039 1.00 0.00 N ATOM 37 CA LEU A 3 25.495 17.216 -0.248 1.00 0.00 C ATOM 38 C LEU A 3 25.625 17.877 -1.621 1.00 0.00 C ATOM 39 O LEU A 3 24.631 18.054 -2.326 1.00 0.00 O ATOM 40 CB LEU A 3 25.361 18.306 0.830 1.00 0.00 C ATOM 41 CG LEU A 3 24.613 17.802 2.078 1.00 0.00 C ATOM 42 CD1 LEU A 3 23.154 17.495 1.731 1.00 0.00 C ATOM 43 CD2 LEU A 3 25.278 16.545 2.653 1.00 0.00 C ATOM 0 H LEU A 3 27.163 16.622 0.881 1.00 0.00 H new ATOM 0 HA LEU A 3 24.606 16.585 -0.247 1.00 0.00 H new ATOM 0 HB2 LEU A 3 26.353 18.653 1.119 1.00 0.00 H new ATOM 0 HB3 LEU A 3 24.832 19.163 0.413 1.00 0.00 H new ATOM 0 HG LEU A 3 24.651 18.589 2.831 1.00 0.00 H new ATOM 0 HD11 LEU A 3 22.635 17.139 2.621 1.00 0.00 H new ATOM 0 HD12 LEU A 3 22.669 18.400 1.365 1.00 0.00 H new ATOM 0 HD13 LEU A 3 23.118 16.727 0.959 1.00 0.00 H new ATOM 0 HD21 LEU A 3 24.728 16.213 3.533 1.00 0.00 H new ATOM 0 HD22 LEU A 3 25.273 15.755 1.902 1.00 0.00 H new ATOM 0 HD23 LEU A 3 26.306 16.773 2.933 1.00 0.00 H new ATOM 55 N LEU A 4 26.848 18.240 -1.998 1.00 0.00 N ATOM 56 CA LEU A 4 27.077 18.914 -3.272 1.00 0.00 C ATOM 57 C LEU A 4 26.596 18.061 -4.442 1.00 0.00 C ATOM 58 O LEU A 4 26.076 18.585 -5.428 1.00 0.00 O ATOM 59 CB LEU A 4 28.570 19.215 -3.441 1.00 0.00 C ATOM 60 CG LEU A 4 29.067 20.072 -2.273 1.00 0.00 C ATOM 61 CD1 LEU A 4 30.577 20.276 -2.400 1.00 0.00 C ATOM 62 CD2 LEU A 4 28.372 21.436 -2.299 1.00 0.00 C ATOM 0 H LEU A 4 27.690 18.080 -1.444 1.00 0.00 H new ATOM 0 HA LEU A 4 26.510 19.845 -3.267 1.00 0.00 H new ATOM 0 HB2 LEU A 4 29.134 18.284 -3.485 1.00 0.00 H new ATOM 0 HB3 LEU A 4 28.740 19.736 -4.383 1.00 0.00 H new ATOM 0 HG LEU A 4 28.839 19.566 -1.335 1.00 0.00 H new ATOM 0 HD11 LEU A 4 30.933 20.886 -1.570 1.00 0.00 H new ATOM 0 HD12 LEU A 4 31.078 19.308 -2.380 1.00 0.00 H new ATOM 0 HD13 LEU A 4 30.798 20.780 -3.341 1.00 0.00 H new ATOM 0 HD21 LEU A 4 28.729 22.042 -1.466 1.00 0.00 H new ATOM 0 HD22 LEU A 4 28.597 21.941 -3.238 1.00 0.00 H new ATOM 0 HD23 LEU A 4 27.294 21.297 -2.211 1.00 0.00 H new ATOM 74 N GLU A 5 26.770 16.747 -4.334 1.00 0.00 N ATOM 75 CA GLU A 5 26.361 15.843 -5.404 1.00 0.00 C ATOM 76 C GLU A 5 24.858 15.934 -5.652 1.00 0.00 C ATOM 77 O GLU A 5 24.406 15.878 -6.796 1.00 0.00 O ATOM 78 CB GLU A 5 26.734 14.404 -5.041 1.00 0.00 C ATOM 79 CG GLU A 5 28.259 14.280 -4.934 1.00 0.00 C ATOM 80 CD GLU A 5 28.694 12.838 -4.654 1.00 0.00 C ATOM 81 OE1 GLU A 5 27.849 12.006 -4.356 1.00 0.00 O ATOM 82 OE2 GLU A 5 29.884 12.584 -4.746 1.00 0.00 O ATOM 0 H GLU A 5 27.187 16.288 -3.524 1.00 0.00 H new ATOM 0 HA GLU A 5 26.881 16.138 -6.316 1.00 0.00 H new ATOM 0 HB2 GLU A 5 26.269 14.124 -4.096 1.00 0.00 H new ATOM 0 HB3 GLU A 5 26.355 13.717 -5.798 1.00 0.00 H new ATOM 0 HG2 GLU A 5 28.718 14.625 -5.861 1.00 0.00 H new ATOM 0 HG3 GLU A 5 28.622 14.930 -4.138 1.00 0.00 H new ATOM 89 N GLY A 6 24.086 16.075 -4.578 1.00 0.00 N ATOM 90 CA GLY A 6 22.636 16.195 -4.703 1.00 0.00 C ATOM 91 C GLY A 6 22.008 14.877 -5.146 1.00 0.00 C ATOM 92 O GLY A 6 21.059 14.868 -5.931 1.00 0.00 O ATOM 0 H GLY A 6 24.435 16.109 -3.620 1.00 0.00 H new ATOM 0 HA2 GLY A 6 22.210 16.500 -3.747 1.00 0.00 H new ATOM 0 HA3 GLY A 6 22.394 16.976 -5.424 1.00 0.00 H new ATOM 96 N GLU A 7 22.537 13.766 -4.641 1.00 0.00 N ATOM 97 CA GLU A 7 22.034 12.446 -5.012 1.00 0.00 C ATOM 98 C GLU A 7 21.264 11.815 -3.856 1.00 0.00 C ATOM 99 O GLU A 7 21.527 12.103 -2.689 1.00 0.00 O ATOM 100 CB GLU A 7 23.202 11.537 -5.400 1.00 0.00 C ATOM 101 CG GLU A 7 23.931 12.129 -6.611 1.00 0.00 C ATOM 102 CD GLU A 7 23.011 12.211 -7.833 1.00 0.00 C ATOM 103 OE1 GLU A 7 21.990 11.540 -7.853 1.00 0.00 O ATOM 104 OE2 GLU A 7 23.346 12.955 -8.740 1.00 0.00 O ATOM 0 H GLU A 7 23.311 13.753 -3.976 1.00 0.00 H new ATOM 0 HA GLU A 7 21.359 12.562 -5.860 1.00 0.00 H new ATOM 0 HB2 GLU A 7 23.891 11.435 -4.562 1.00 0.00 H new ATOM 0 HB3 GLU A 7 22.836 10.538 -5.635 1.00 0.00 H new ATOM 0 HG2 GLU A 7 24.300 13.124 -6.364 1.00 0.00 H new ATOM 0 HG3 GLU A 7 24.801 11.517 -6.849 1.00 0.00 H new ATOM 111 N ILE A 8 20.310 10.951 -4.195 1.00 0.00 N ATOM 112 CA ILE A 8 19.516 10.253 -3.188 1.00 0.00 C ATOM 113 C ILE A 8 19.843 8.756 -3.238 1.00 0.00 C ATOM 114 O ILE A 8 19.280 8.050 -4.077 1.00 0.00 O ATOM 115 CB ILE A 8 18.021 10.457 -3.474 1.00 0.00 C ATOM 116 CG1 ILE A 8 17.699 11.954 -3.496 1.00 0.00 C ATOM 117 CG2 ILE A 8 17.186 9.783 -2.381 1.00 0.00 C ATOM 118 CD1 ILE A 8 16.252 12.163 -3.949 1.00 0.00 C ATOM 0 H ILE A 8 20.069 10.718 -5.158 1.00 0.00 H new ATOM 0 HA ILE A 8 19.751 10.650 -2.201 1.00 0.00 H new ATOM 0 HB ILE A 8 17.783 10.015 -4.441 1.00 0.00 H new ATOM 0 HG12 ILE A 8 17.845 12.382 -2.504 1.00 0.00 H new ATOM 0 HG13 ILE A 8 18.380 12.473 -4.171 1.00 0.00 H new ATOM 0 HG21 ILE A 8 16.126 9.931 -2.589 1.00 0.00 H new ATOM 0 HG22 ILE A 8 17.406 8.716 -2.361 1.00 0.00 H new ATOM 0 HG23 ILE A 8 17.430 10.222 -1.414 1.00 0.00 H new ATOM 0 HD11 ILE A 8 16.026 13.229 -3.964 1.00 0.00 H new ATOM 0 HD12 ILE A 8 16.121 11.750 -4.949 1.00 0.00 H new ATOM 0 HD13 ILE A 8 15.578 11.658 -3.257 1.00 0.00 H new ATOM 130 N PRO A 9 20.722 8.250 -2.396 1.00 0.00 N ATOM 131 CA PRO A 9 21.107 6.803 -2.448 1.00 0.00 C ATOM 132 C PRO A 9 19.913 5.875 -2.236 1.00 0.00 C ATOM 133 O PRO A 9 19.598 5.498 -1.107 1.00 0.00 O ATOM 134 CB PRO A 9 22.147 6.635 -1.333 1.00 0.00 C ATOM 135 CG PRO A 9 21.980 7.815 -0.441 1.00 0.00 C ATOM 136 CD PRO A 9 21.460 8.945 -1.324 1.00 0.00 C ATOM 0 HA PRO A 9 21.500 6.532 -3.428 1.00 0.00 H new ATOM 0 HB2 PRO A 9 21.987 5.706 -0.786 1.00 0.00 H new ATOM 0 HB3 PRO A 9 23.156 6.594 -1.743 1.00 0.00 H new ATOM 0 HG2 PRO A 9 21.280 7.597 0.366 1.00 0.00 H new ATOM 0 HG3 PRO A 9 22.927 8.089 0.024 1.00 0.00 H new ATOM 0 HD2 PRO A 9 20.812 9.621 -0.767 1.00 0.00 H new ATOM 0 HD3 PRO A 9 22.276 9.545 -1.726 1.00 0.00 H new ATOM 144 N PHE A 10 19.256 5.513 -3.332 1.00 0.00 N ATOM 145 CA PHE A 10 18.122 4.596 -3.274 1.00 0.00 C ATOM 146 C PHE A 10 18.463 3.292 -2.543 1.00 0.00 C ATOM 147 O PHE A 10 17.702 2.877 -1.670 1.00 0.00 O ATOM 148 CB PHE A 10 17.609 4.298 -4.689 1.00 0.00 C ATOM 149 CG PHE A 10 16.101 4.226 -4.782 1.00 0.00 C ATOM 150 CD1 PHE A 10 15.441 3.022 -4.510 1.00 0.00 C ATOM 151 CD2 PHE A 10 15.367 5.363 -5.140 1.00 0.00 C ATOM 152 CE1 PHE A 10 14.045 2.955 -4.597 1.00 0.00 C ATOM 153 CE2 PHE A 10 13.972 5.295 -5.226 1.00 0.00 C ATOM 154 CZ PHE A 10 13.310 4.092 -4.955 1.00 0.00 C ATOM 0 H PHE A 10 19.488 5.839 -4.270 1.00 0.00 H new ATOM 0 HA PHE A 10 17.336 5.088 -2.701 1.00 0.00 H new ATOM 0 HB2 PHE A 10 17.970 5.070 -5.368 1.00 0.00 H new ATOM 0 HB3 PHE A 10 18.031 3.352 -5.028 1.00 0.00 H new ATOM 0 HD1 PHE A 10 16.008 2.145 -4.233 1.00 0.00 H new ATOM 0 HD2 PHE A 10 15.877 6.292 -5.350 1.00 0.00 H new ATOM 0 HE1 PHE A 10 13.535 2.026 -4.388 1.00 0.00 H new ATOM 0 HE2 PHE A 10 13.405 6.172 -5.502 1.00 0.00 H new ATOM 0 HZ PHE A 10 12.233 4.041 -5.022 1.00 0.00 H new ATOM 164 N PRO A 11 19.547 2.623 -2.874 1.00 0.00 N ATOM 165 CA PRO A 11 19.914 1.336 -2.219 1.00 0.00 C ATOM 166 C PRO A 11 20.893 1.522 -1.051 1.00 0.00 C ATOM 167 O PRO A 11 22.108 1.557 -1.271 1.00 0.00 O ATOM 168 CB PRO A 11 20.568 0.547 -3.360 1.00 0.00 C ATOM 169 CG PRO A 11 21.017 1.554 -4.375 1.00 0.00 C ATOM 170 CD PRO A 11 20.547 2.933 -3.907 1.00 0.00 C ATOM 0 HA PRO A 11 19.052 0.840 -1.773 1.00 0.00 H new ATOM 0 HB2 PRO A 11 21.413 -0.036 -2.993 1.00 0.00 H new ATOM 0 HB3 PRO A 11 19.861 -0.157 -3.799 1.00 0.00 H new ATOM 0 HG2 PRO A 11 22.102 1.535 -4.478 1.00 0.00 H new ATOM 0 HG3 PRO A 11 20.600 1.321 -5.355 1.00 0.00 H new ATOM 0 HD2 PRO A 11 21.371 3.522 -3.504 1.00 0.00 H new ATOM 0 HD3 PRO A 11 20.114 3.508 -4.725 1.00 0.00 H new ATOM 178 N PRO A 12 20.418 1.611 0.176 1.00 0.00 N ATOM 179 CA PRO A 12 21.324 1.817 1.348 1.00 0.00 C ATOM 180 C PRO A 12 22.337 0.686 1.496 1.00 0.00 C ATOM 181 O PRO A 12 23.525 0.931 1.690 1.00 0.00 O ATOM 182 CB PRO A 12 20.387 1.882 2.561 1.00 0.00 C ATOM 183 CG PRO A 12 19.116 1.247 2.115 1.00 0.00 C ATOM 184 CD PRO A 12 19.011 1.524 0.619 1.00 0.00 C ATOM 0 HA PRO A 12 21.921 2.722 1.235 1.00 0.00 H new ATOM 0 HB2 PRO A 12 20.812 1.353 3.414 1.00 0.00 H new ATOM 0 HB3 PRO A 12 20.222 2.913 2.875 1.00 0.00 H new ATOM 0 HG2 PRO A 12 19.124 0.175 2.314 1.00 0.00 H new ATOM 0 HG3 PRO A 12 18.263 1.664 2.650 1.00 0.00 H new ATOM 0 HD2 PRO A 12 18.477 0.727 0.101 1.00 0.00 H new ATOM 0 HD3 PRO A 12 18.471 2.450 0.421 1.00 0.00 H new ATOM 192 N THR A 13 21.871 -0.553 1.382 1.00 0.00 N ATOM 193 CA THR A 13 22.750 -1.709 1.547 1.00 0.00 C ATOM 194 C THR A 13 23.864 -1.750 0.494 1.00 0.00 C ATOM 195 O THR A 13 24.946 -2.273 0.753 1.00 0.00 O ATOM 196 CB THR A 13 21.930 -2.998 1.464 1.00 0.00 C ATOM 197 OG1 THR A 13 21.322 -3.089 0.183 1.00 0.00 O ATOM 198 CG2 THR A 13 20.848 -2.993 2.546 1.00 0.00 C ATOM 0 H THR A 13 20.899 -0.784 1.178 1.00 0.00 H new ATOM 0 HA THR A 13 23.221 -1.619 2.526 1.00 0.00 H new ATOM 0 HB THR A 13 22.586 -3.855 1.618 1.00 0.00 H new ATOM 0 HG1 THR A 13 20.798 -3.915 0.128 1.00 0.00 H new ATOM 0 HG21 THR A 13 20.266 -3.913 2.483 1.00 0.00 H new ATOM 0 HG22 THR A 13 21.316 -2.926 3.528 1.00 0.00 H new ATOM 0 HG23 THR A 13 20.190 -2.137 2.398 1.00 0.00 H new ATOM 206 N SER A 14 23.633 -1.141 -0.665 1.00 0.00 N ATOM 207 CA SER A 14 24.572 -1.259 -1.778 1.00 0.00 C ATOM 208 C SER A 14 25.749 -0.324 -1.549 1.00 0.00 C ATOM 209 O SER A 14 26.913 -0.716 -1.656 1.00 0.00 O ATOM 210 CB SER A 14 23.881 -0.898 -3.093 1.00 0.00 C ATOM 211 OG SER A 14 23.648 0.503 -3.121 1.00 0.00 O ATOM 0 H SER A 14 22.813 -0.566 -0.858 1.00 0.00 H new ATOM 0 HA SER A 14 24.926 -2.288 -1.836 1.00 0.00 H new ATOM 0 HB2 SER A 14 24.502 -1.194 -3.939 1.00 0.00 H new ATOM 0 HB3 SER A 14 22.939 -1.439 -3.185 1.00 0.00 H new ATOM 0 HG SER A 14 23.086 0.756 -2.359 1.00 0.00 H new ATOM 217 N ILE A 15 25.430 0.911 -1.187 1.00 0.00 N ATOM 218 CA ILE A 15 26.462 1.858 -0.783 1.00 0.00 C ATOM 219 C ILE A 15 27.131 1.383 0.509 1.00 0.00 C ATOM 220 O ILE A 15 28.333 1.561 0.690 1.00 0.00 O ATOM 221 CB ILE A 15 25.876 3.265 -0.613 1.00 0.00 C ATOM 222 CG1 ILE A 15 24.840 3.285 0.518 1.00 0.00 C ATOM 223 CG2 ILE A 15 25.212 3.697 -1.924 1.00 0.00 C ATOM 224 CD1 ILE A 15 24.363 4.719 0.760 1.00 0.00 C ATOM 0 H ILE A 15 24.479 1.278 -1.164 1.00 0.00 H new ATOM 0 HA ILE A 15 27.217 1.907 -1.567 1.00 0.00 H new ATOM 0 HB ILE A 15 26.681 3.954 -0.359 1.00 0.00 H new ATOM 0 HG12 ILE A 15 23.993 2.649 0.259 1.00 0.00 H new ATOM 0 HG13 ILE A 15 25.276 2.878 1.430 1.00 0.00 H new ATOM 0 HG21 ILE A 15 24.794 4.697 -1.808 1.00 0.00 H new ATOM 0 HG22 ILE A 15 25.954 3.704 -2.722 1.00 0.00 H new ATOM 0 HG23 ILE A 15 24.415 2.997 -2.176 1.00 0.00 H new ATOM 0 HD11 ILE A 15 23.627 4.727 1.564 1.00 0.00 H new ATOM 0 HD12 ILE A 15 25.212 5.343 1.039 1.00 0.00 H new ATOM 0 HD13 ILE A 15 23.909 5.110 -0.151 1.00 0.00 H new ATOM 236 N LEU A 16 26.364 0.731 1.384 1.00 0.00 N ATOM 237 CA LEU A 16 26.926 0.170 2.605 1.00 0.00 C ATOM 238 C LEU A 16 28.011 -0.852 2.266 1.00 0.00 C ATOM 239 O LEU A 16 29.054 -0.901 2.913 1.00 0.00 O ATOM 240 CB LEU A 16 25.820 -0.504 3.421 1.00 0.00 C ATOM 241 CG LEU A 16 26.377 -0.974 4.765 1.00 0.00 C ATOM 242 CD1 LEU A 16 26.628 0.237 5.667 1.00 0.00 C ATOM 243 CD2 LEU A 16 25.366 -1.906 5.435 1.00 0.00 C ATOM 0 H LEU A 16 25.362 0.581 1.269 1.00 0.00 H new ATOM 0 HA LEU A 16 27.369 0.975 3.191 1.00 0.00 H new ATOM 0 HB2 LEU A 16 24.998 0.194 3.582 1.00 0.00 H new ATOM 0 HB3 LEU A 16 25.414 -1.352 2.869 1.00 0.00 H new ATOM 0 HG LEU A 16 27.314 -1.506 4.604 1.00 0.00 H new ATOM 0 HD11 LEU A 16 27.025 -0.099 6.625 1.00 0.00 H new ATOM 0 HD12 LEU A 16 27.347 0.903 5.190 1.00 0.00 H new ATOM 0 HD13 LEU A 16 25.691 0.770 5.829 1.00 0.00 H new ATOM 0 HD21 LEU A 16 25.761 -2.242 6.394 1.00 0.00 H new ATOM 0 HD22 LEU A 16 24.430 -1.372 5.596 1.00 0.00 H new ATOM 0 HD23 LEU A 16 25.186 -2.769 4.794 1.00 0.00 H new ATOM 255 N LEU A 17 27.778 -1.640 1.219 1.00 0.00 N ATOM 256 CA LEU A 17 28.700 -2.715 0.867 1.00 0.00 C ATOM 257 C LEU A 17 30.023 -2.149 0.364 1.00 0.00 C ATOM 258 O LEU A 17 31.095 -2.541 0.825 1.00 0.00 O ATOM 259 CB LEU A 17 28.075 -3.601 -0.214 1.00 0.00 C ATOM 260 CG LEU A 17 28.976 -4.810 -0.477 1.00 0.00 C ATOM 261 CD1 LEU A 17 28.916 -5.763 0.718 1.00 0.00 C ATOM 262 CD2 LEU A 17 28.491 -5.541 -1.732 1.00 0.00 C ATOM 0 H LEU A 17 26.967 -1.556 0.606 1.00 0.00 H new ATOM 0 HA LEU A 17 28.893 -3.310 1.760 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.087 -3.934 0.102 1.00 0.00 H new ATOM 0 HB3 LEU A 17 27.940 -3.030 -1.132 1.00 0.00 H new ATOM 0 HG LEU A 17 30.002 -4.473 -0.622 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.558 -6.624 0.530 1.00 0.00 H new ATOM 0 HD12 LEU A 17 29.257 -5.245 1.614 1.00 0.00 H new ATOM 0 HD13 LEU A 17 27.890 -6.101 0.863 1.00 0.00 H new ATOM 0 HD21 LEU A 17 29.131 -6.403 -1.921 1.00 0.00 H new ATOM 0 HD22 LEU A 17 27.465 -5.877 -1.584 1.00 0.00 H new ATOM 0 HD23 LEU A 17 28.531 -4.864 -2.586 1.00 0.00 H new ATOM 274 N LEU A 18 29.940 -1.204 -0.564 1.00 0.00 N ATOM 275 CA LEU A 18 31.140 -0.608 -1.137 1.00 0.00 C ATOM 276 C LEU A 18 31.962 0.061 -0.041 1.00 0.00 C ATOM 277 O LEU A 18 33.174 -0.135 0.055 1.00 0.00 O ATOM 278 CB LEU A 18 30.752 0.427 -2.196 1.00 0.00 C ATOM 279 CG LEU A 18 32.009 0.968 -2.882 1.00 0.00 C ATOM 280 CD1 LEU A 18 32.606 -0.115 -3.783 1.00 0.00 C ATOM 281 CD2 LEU A 18 31.640 2.187 -3.729 1.00 0.00 C ATOM 0 H LEU A 18 29.063 -0.837 -0.933 1.00 0.00 H new ATOM 0 HA LEU A 18 31.737 -1.392 -1.604 1.00 0.00 H new ATOM 0 HB2 LEU A 18 30.091 -0.026 -2.935 1.00 0.00 H new ATOM 0 HB3 LEU A 18 30.200 1.245 -1.733 1.00 0.00 H new ATOM 0 HG LEU A 18 32.740 1.255 -2.127 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.501 0.271 -4.271 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.867 -0.986 -3.181 1.00 0.00 H new ATOM 0 HD13 LEU A 18 31.876 -0.403 -4.539 1.00 0.00 H new ATOM 0 HD21 LEU A 18 32.534 2.574 -4.218 1.00 0.00 H new ATOM 0 HD22 LEU A 18 30.909 1.898 -4.484 1.00 0.00 H new ATOM 0 HD23 LEU A 18 31.214 2.959 -3.089 1.00 0.00 H new ATOM 293 N LEU A 19 31.281 0.804 0.823 1.00 0.00 N ATOM 294 CA LEU A 19 31.971 1.513 1.895 1.00 0.00 C ATOM 295 C LEU A 19 32.613 0.524 2.868 1.00 0.00 C ATOM 296 O LEU A 19 33.736 0.735 3.328 1.00 0.00 O ATOM 297 CB LEU A 19 30.985 2.437 2.630 1.00 0.00 C ATOM 298 CG LEU A 19 30.965 3.855 2.029 1.00 0.00 C ATOM 299 CD1 LEU A 19 32.306 4.551 2.275 1.00 0.00 C ATOM 300 CD2 LEU A 19 30.681 3.824 0.521 1.00 0.00 C ATOM 0 H LEU A 19 30.269 0.931 0.805 1.00 0.00 H new ATOM 0 HA LEU A 19 32.764 2.122 1.461 1.00 0.00 H new ATOM 0 HB2 LEU A 19 29.984 2.009 2.583 1.00 0.00 H new ATOM 0 HB3 LEU A 19 31.258 2.494 3.684 1.00 0.00 H new ATOM 0 HG LEU A 19 30.164 4.408 2.520 1.00 0.00 H new ATOM 0 HD11 LEU A 19 32.280 5.553 1.846 1.00 0.00 H new ATOM 0 HD12 LEU A 19 32.489 4.620 3.347 1.00 0.00 H new ATOM 0 HD13 LEU A 19 33.105 3.976 1.807 1.00 0.00 H new ATOM 0 HD21 LEU A 19 30.674 4.842 0.131 1.00 0.00 H new ATOM 0 HD22 LEU A 19 31.456 3.247 0.017 1.00 0.00 H new ATOM 0 HD23 LEU A 19 29.710 3.361 0.343 1.00 0.00 H new ATOM 312 N ALA A 20 31.924 -0.580 3.140 1.00 0.00 N ATOM 313 CA ALA A 20 32.403 -1.542 4.123 1.00 0.00 C ATOM 314 C ALA A 20 33.726 -2.162 3.689 1.00 0.00 C ATOM 315 O ALA A 20 34.671 -2.229 4.473 1.00 0.00 O ATOM 316 CB ALA A 20 31.363 -2.646 4.320 1.00 0.00 C ATOM 0 H ALA A 20 31.039 -0.828 2.697 1.00 0.00 H new ATOM 0 HA ALA A 20 32.562 -1.013 5.062 1.00 0.00 H new ATOM 0 HB1 ALA A 20 31.728 -3.362 5.056 1.00 0.00 H new ATOM 0 HB2 ALA A 20 30.429 -2.208 4.672 1.00 0.00 H new ATOM 0 HB3 ALA A 20 31.190 -3.156 3.372 1.00 0.00 H new ATOM 322 N CYS A 21 33.802 -2.587 2.431 1.00 0.00 N ATOM 323 CA CYS A 21 34.997 -3.276 1.951 1.00 0.00 C ATOM 324 C CYS A 21 36.213 -2.354 1.980 1.00 0.00 C ATOM 325 O CYS A 21 37.295 -2.770 2.396 1.00 0.00 O ATOM 326 CB CYS A 21 34.776 -3.841 0.542 1.00 0.00 C ATOM 327 SG CYS A 21 34.618 -2.505 -0.668 1.00 0.00 S ATOM 0 H CYS A 21 33.065 -2.470 1.736 1.00 0.00 H new ATOM 0 HA CYS A 21 35.192 -4.111 2.624 1.00 0.00 H new ATOM 0 HB2 CYS A 21 35.610 -4.488 0.270 1.00 0.00 H new ATOM 0 HB3 CYS A 21 33.877 -4.458 0.529 1.00 0.00 H new ATOM 0 HG CYS A 21 33.795 -1.606 -0.217 1.00 0.00 H new ATOM 333 N ILE A 22 36.032 -1.097 1.577 1.00 0.00 N ATOM 334 CA ILE A 22 37.150 -0.156 1.552 1.00 0.00 C ATOM 335 C ILE A 22 37.731 0.001 2.955 1.00 0.00 C ATOM 336 O ILE A 22 38.945 -0.084 3.149 1.00 0.00 O ATOM 337 CB ILE A 22 36.683 1.201 1.010 1.00 0.00 C ATOM 338 CG1 ILE A 22 36.124 1.013 -0.401 1.00 0.00 C ATOM 339 CG2 ILE A 22 37.860 2.182 0.946 1.00 0.00 C ATOM 340 CD1 ILE A 22 35.446 2.306 -0.859 1.00 0.00 C ATOM 0 H ILE A 22 35.139 -0.712 1.269 1.00 0.00 H new ATOM 0 HA ILE A 22 37.928 -0.544 0.894 1.00 0.00 H new ATOM 0 HB ILE A 22 35.916 1.600 1.674 1.00 0.00 H new ATOM 0 HG12 ILE A 22 36.927 0.748 -1.089 1.00 0.00 H new ATOM 0 HG13 ILE A 22 35.409 0.191 -0.413 1.00 0.00 H new ATOM 0 HG21 ILE A 22 37.514 3.141 0.560 1.00 0.00 H new ATOM 0 HG22 ILE A 22 38.272 2.321 1.945 1.00 0.00 H new ATOM 0 HG23 ILE A 22 38.631 1.782 0.288 1.00 0.00 H new ATOM 0 HD11 ILE A 22 35.048 2.172 -1.865 1.00 0.00 H new ATOM 0 HD12 ILE A 22 34.632 2.552 -0.176 1.00 0.00 H new ATOM 0 HD13 ILE A 22 36.174 3.117 -0.863 1.00 0.00 H new ATOM 352 N PHE A 23 36.857 0.198 3.936 1.00 0.00 N ATOM 353 CA PHE A 23 37.312 0.410 5.307 1.00 0.00 C ATOM 354 C PHE A 23 38.078 -0.806 5.819 1.00 0.00 C ATOM 355 O PHE A 23 39.174 -0.680 6.363 1.00 0.00 O ATOM 356 CB PHE A 23 36.124 0.685 6.232 1.00 0.00 C ATOM 357 CG PHE A 23 35.562 2.081 6.099 1.00 0.00 C ATOM 358 CD1 PHE A 23 36.350 3.188 6.437 1.00 0.00 C ATOM 359 CD2 PHE A 23 34.250 2.268 5.648 1.00 0.00 C ATOM 360 CE1 PHE A 23 35.827 4.481 6.322 1.00 0.00 C ATOM 361 CE2 PHE A 23 33.728 3.561 5.533 1.00 0.00 C ATOM 362 CZ PHE A 23 34.515 4.667 5.869 1.00 0.00 C ATOM 0 H PHE A 23 35.845 0.216 3.812 1.00 0.00 H new ATOM 0 HA PHE A 23 37.976 1.274 5.306 1.00 0.00 H new ATOM 0 HB2 PHE A 23 35.335 -0.037 6.020 1.00 0.00 H new ATOM 0 HB3 PHE A 23 36.434 0.524 7.265 1.00 0.00 H new ATOM 0 HD1 PHE A 23 37.362 3.044 6.787 1.00 0.00 H new ATOM 0 HD2 PHE A 23 33.641 1.415 5.389 1.00 0.00 H new ATOM 0 HE1 PHE A 23 36.435 5.335 6.582 1.00 0.00 H new ATOM 0 HE2 PHE A 23 32.716 3.705 5.184 1.00 0.00 H new ATOM 0 HZ PHE A 23 34.111 5.665 5.779 1.00 0.00 H new ATOM 372 N LEU A 24 37.517 -1.989 5.602 1.00 0.00 N ATOM 373 CA LEU A 24 38.089 -3.204 6.167 1.00 0.00 C ATOM 374 C LEU A 24 39.519 -3.404 5.678 1.00 0.00 C ATOM 375 O LEU A 24 40.424 -3.666 6.471 1.00 0.00 O ATOM 376 CB LEU A 24 37.236 -4.412 5.771 1.00 0.00 C ATOM 377 CG LEU A 24 37.751 -5.665 6.484 1.00 0.00 C ATOM 378 CD1 LEU A 24 37.422 -5.575 7.975 1.00 0.00 C ATOM 379 CD2 LEU A 24 37.074 -6.901 5.889 1.00 0.00 C ATOM 0 H LEU A 24 36.675 -2.133 5.045 1.00 0.00 H new ATOM 0 HA LEU A 24 38.102 -3.107 7.253 1.00 0.00 H new ATOM 0 HB2 LEU A 24 36.193 -4.235 6.035 1.00 0.00 H new ATOM 0 HB3 LEU A 24 37.272 -4.556 4.691 1.00 0.00 H new ATOM 0 HG LEU A 24 38.831 -5.740 6.354 1.00 0.00 H new ATOM 0 HD11 LEU A 24 37.789 -6.467 8.483 1.00 0.00 H new ATOM 0 HD12 LEU A 24 37.900 -4.693 8.401 1.00 0.00 H new ATOM 0 HD13 LEU A 24 36.342 -5.501 8.106 1.00 0.00 H new ATOM 0 HD21 LEU A 24 37.439 -7.795 6.395 1.00 0.00 H new ATOM 0 HD22 LEU A 24 35.995 -6.824 6.022 1.00 0.00 H new ATOM 0 HD23 LEU A 24 37.305 -6.966 4.826 1.00 0.00 H new ATOM 391 N ILE A 25 39.725 -3.239 4.376 1.00 0.00 N ATOM 392 CA ILE A 25 41.040 -3.486 3.797 1.00 0.00 C ATOM 393 C ILE A 25 42.062 -2.450 4.265 1.00 0.00 C ATOM 394 O ILE A 25 43.215 -2.793 4.520 1.00 0.00 O ATOM 395 CB ILE A 25 40.959 -3.533 2.266 1.00 0.00 C ATOM 396 CG1 ILE A 25 40.463 -2.196 1.704 1.00 0.00 C ATOM 397 CG2 ILE A 25 39.991 -4.646 1.854 1.00 0.00 C ATOM 398 CD1 ILE A 25 40.522 -2.225 0.174 1.00 0.00 C ATOM 0 H ILE A 25 39.011 -2.940 3.711 1.00 0.00 H new ATOM 0 HA ILE A 25 41.381 -4.460 4.149 1.00 0.00 H new ATOM 0 HB ILE A 25 41.954 -3.727 1.866 1.00 0.00 H new ATOM 0 HG12 ILE A 25 39.441 -2.008 2.035 1.00 0.00 H new ATOM 0 HG13 ILE A 25 41.077 -1.380 2.086 1.00 0.00 H new ATOM 0 HG21 ILE A 25 39.926 -4.688 0.767 1.00 0.00 H new ATOM 0 HG22 ILE A 25 40.353 -5.602 2.233 1.00 0.00 H new ATOM 0 HG23 ILE A 25 39.004 -4.442 2.269 1.00 0.00 H new ATOM 0 HD11 ILE A 25 40.169 -1.273 -0.222 1.00 0.00 H new ATOM 0 HD12 ILE A 25 41.550 -2.393 -0.147 1.00 0.00 H new ATOM 0 HD13 ILE A 25 39.889 -3.030 -0.199 1.00 0.00 H new ATOM 410 N LYS A 26 41.638 -1.197 4.420 1.00 0.00 N ATOM 411 CA LYS A 26 42.550 -0.146 4.859 1.00 0.00 C ATOM 412 C LYS A 26 43.119 -0.464 6.239 1.00 0.00 C ATOM 413 O LYS A 26 44.308 -0.267 6.492 1.00 0.00 O ATOM 414 CB LYS A 26 41.814 1.196 4.904 1.00 0.00 C ATOM 415 CG LYS A 26 42.805 2.317 5.223 1.00 0.00 C ATOM 416 CD LYS A 26 42.087 3.666 5.167 1.00 0.00 C ATOM 417 CE LYS A 26 41.090 3.764 6.322 1.00 0.00 C ATOM 418 NZ LYS A 26 40.706 5.189 6.529 1.00 0.00 N ATOM 0 H LYS A 26 40.681 -0.889 4.250 1.00 0.00 H new ATOM 0 HA LYS A 26 43.374 -0.087 4.148 1.00 0.00 H new ATOM 0 HB2 LYS A 26 41.329 1.388 3.947 1.00 0.00 H new ATOM 0 HB3 LYS A 26 41.029 1.166 5.659 1.00 0.00 H new ATOM 0 HG2 LYS A 26 43.237 2.164 6.212 1.00 0.00 H new ATOM 0 HG3 LYS A 26 43.629 2.302 4.510 1.00 0.00 H new ATOM 0 HD2 LYS A 26 42.812 4.478 5.229 1.00 0.00 H new ATOM 0 HD3 LYS A 26 41.568 3.774 4.215 1.00 0.00 H new ATOM 0 HE2 LYS A 26 40.205 3.166 6.104 1.00 0.00 H new ATOM 0 HE3 LYS A 26 41.532 3.360 7.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 40.028 5.255 7.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 41.554 5.748 6.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 40.268 5.560 5.662 1.00 0.00 H new ATOM 432 N ILE A 27 42.262 -0.958 7.126 1.00 0.00 N ATOM 433 CA ILE A 27 42.679 -1.272 8.490 1.00 0.00 C ATOM 434 C ILE A 27 43.689 -2.418 8.497 1.00 0.00 C ATOM 435 O ILE A 27 44.757 -2.314 9.100 1.00 0.00 O ATOM 436 CB ILE A 27 41.450 -1.644 9.333 1.00 0.00 C ATOM 437 CG1 ILE A 27 40.460 -0.476 9.329 1.00 0.00 C ATOM 438 CG2 ILE A 27 41.850 -1.934 10.784 1.00 0.00 C ATOM 439 CD1 ILE A 27 39.141 -0.920 9.966 1.00 0.00 C ATOM 0 H ILE A 27 41.280 -1.149 6.928 1.00 0.00 H new ATOM 0 HA ILE A 27 43.159 -0.393 8.920 1.00 0.00 H new ATOM 0 HB ILE A 27 40.997 -2.536 8.901 1.00 0.00 H new ATOM 0 HG12 ILE A 27 40.875 0.368 9.879 1.00 0.00 H new ATOM 0 HG13 ILE A 27 40.286 -0.136 8.308 1.00 0.00 H new ATOM 0 HG21 ILE A 27 40.963 -2.195 11.361 1.00 0.00 H new ATOM 0 HG22 ILE A 27 42.556 -2.764 10.808 1.00 0.00 H new ATOM 0 HG23 ILE A 27 42.317 -1.049 11.217 1.00 0.00 H new ATOM 0 HD11 ILE A 27 38.437 -0.088 9.963 1.00 0.00 H new ATOM 0 HD12 ILE A 27 38.724 -1.751 9.397 1.00 0.00 H new ATOM 0 HD13 ILE A 27 39.322 -1.238 10.993 1.00 0.00 H new ATOM 451 N LEU A 28 43.343 -3.509 7.823 1.00 0.00 N ATOM 452 CA LEU A 28 44.173 -4.711 7.849 1.00 0.00 C ATOM 453 C LEU A 28 45.551 -4.466 7.237 1.00 0.00 C ATOM 454 O LEU A 28 46.552 -4.993 7.724 1.00 0.00 O ATOM 455 CB LEU A 28 43.476 -5.840 7.087 1.00 0.00 C ATOM 456 CG LEU A 28 42.111 -6.131 7.716 1.00 0.00 C ATOM 457 CD1 LEU A 28 41.368 -7.164 6.866 1.00 0.00 C ATOM 458 CD2 LEU A 28 42.304 -6.689 9.128 1.00 0.00 C ATOM 0 H LEU A 28 42.499 -3.588 7.255 1.00 0.00 H new ATOM 0 HA LEU A 28 44.312 -4.991 8.893 1.00 0.00 H new ATOM 0 HB2 LEU A 28 43.351 -5.561 6.041 1.00 0.00 H new ATOM 0 HB3 LEU A 28 44.093 -6.738 7.106 1.00 0.00 H new ATOM 0 HG LEU A 28 41.533 -5.208 7.764 1.00 0.00 H new ATOM 0 HD11 LEU A 28 40.396 -7.372 7.313 1.00 0.00 H new ATOM 0 HD12 LEU A 28 41.228 -6.773 5.858 1.00 0.00 H new ATOM 0 HD13 LEU A 28 41.950 -8.084 6.820 1.00 0.00 H new ATOM 0 HD21 LEU A 28 41.331 -6.895 9.574 1.00 0.00 H new ATOM 0 HD22 LEU A 28 42.884 -7.611 9.079 1.00 0.00 H new ATOM 0 HD23 LEU A 28 42.835 -5.959 9.738 1.00 0.00 H new ATOM 470 N ALA A 29 45.602 -3.668 6.177 1.00 0.00 N ATOM 471 CA ALA A 29 46.849 -3.471 5.444 1.00 0.00 C ATOM 472 C ALA A 29 47.961 -2.945 6.348 1.00 0.00 C ATOM 473 O ALA A 29 49.036 -3.540 6.424 1.00 0.00 O ATOM 474 CB ALA A 29 46.623 -2.487 4.295 1.00 0.00 C ATOM 0 H ALA A 29 44.804 -3.151 5.808 1.00 0.00 H new ATOM 0 HA ALA A 29 47.160 -4.440 5.054 1.00 0.00 H new ATOM 0 HB1 ALA A 29 47.556 -2.343 3.751 1.00 0.00 H new ATOM 0 HB2 ALA A 29 45.866 -2.885 3.619 1.00 0.00 H new ATOM 0 HB3 ALA A 29 46.285 -1.531 4.696 1.00 0.00 H new ATOM 480 N ALA A 30 47.708 -1.830 7.034 1.00 0.00 N ATOM 481 CA ALA A 30 48.713 -1.221 7.916 1.00 0.00 C ATOM 482 C ALA A 30 48.253 0.130 8.473 1.00 0.00 C ATOM 483 O ALA A 30 48.719 0.559 9.529 1.00 0.00 O ATOM 484 CB ALA A 30 50.039 -1.005 7.175 1.00 0.00 C ATOM 0 H ALA A 30 46.820 -1.329 6.999 1.00 0.00 H new ATOM 0 HA ALA A 30 48.851 -1.919 8.742 1.00 0.00 H new ATOM 0 HB1 ALA A 30 50.764 -0.553 7.851 1.00 0.00 H new ATOM 0 HB2 ALA A 30 50.419 -1.964 6.823 1.00 0.00 H new ATOM 0 HB3 ALA A 30 49.876 -0.344 6.323 1.00 0.00 H new ATOM 490 N SER A 31 47.339 0.804 7.776 1.00 0.00 N ATOM 491 CA SER A 31 46.909 2.141 8.182 1.00 0.00 C ATOM 492 C SER A 31 46.467 2.168 9.644 1.00 0.00 C ATOM 493 O SER A 31 46.730 3.134 10.360 1.00 0.00 O ATOM 494 CB SER A 31 45.754 2.607 7.295 1.00 0.00 C ATOM 495 OG SER A 31 45.465 3.968 7.582 1.00 0.00 O ATOM 0 H SER A 31 46.885 0.450 6.934 1.00 0.00 H new ATOM 0 HA SER A 31 47.760 2.812 8.069 1.00 0.00 H new ATOM 0 HB2 SER A 31 46.018 2.493 6.244 1.00 0.00 H new ATOM 0 HB3 SER A 31 44.873 1.991 7.471 1.00 0.00 H new ATOM 0 HG SER A 31 44.726 4.272 7.015 1.00 0.00 H new ATOM 501 N ALA A 32 45.828 1.093 10.094 1.00 0.00 N ATOM 502 CA ALA A 32 45.340 1.030 11.466 1.00 0.00 C ATOM 503 C ALA A 32 46.491 1.135 12.462 1.00 0.00 C ATOM 504 O ALA A 32 46.471 1.976 13.360 1.00 0.00 O ATOM 505 CB ALA A 32 44.593 -0.284 11.693 1.00 0.00 C ATOM 0 H ALA A 32 45.638 0.262 9.535 1.00 0.00 H new ATOM 0 HA ALA A 32 44.665 1.871 11.623 1.00 0.00 H new ATOM 0 HB1 ALA A 32 44.231 -0.324 12.720 1.00 0.00 H new ATOM 0 HB2 ALA A 32 43.747 -0.345 11.008 1.00 0.00 H new ATOM 0 HB3 ALA A 32 45.267 -1.121 11.513 1.00 0.00 H new ATOM 511 N LEU A 33 47.508 0.298 12.284 1.00 0.00 N ATOM 512 CA LEU A 33 48.620 0.257 13.229 1.00 0.00 C ATOM 513 C LEU A 33 49.328 1.607 13.301 1.00 0.00 C ATOM 514 O LEU A 33 49.731 2.048 14.376 1.00 0.00 O ATOM 515 CB LEU A 33 49.627 -0.828 12.812 1.00 0.00 C ATOM 516 CG LEU A 33 49.219 -2.226 13.312 1.00 0.00 C ATOM 517 CD1 LEU A 33 49.286 -2.280 14.840 1.00 0.00 C ATOM 518 CD2 LEU A 33 47.804 -2.589 12.849 1.00 0.00 C ATOM 0 H LEU A 33 47.586 -0.354 11.504 1.00 0.00 H new ATOM 0 HA LEU A 33 48.216 0.023 14.214 1.00 0.00 H new ATOM 0 HB2 LEU A 33 49.712 -0.844 11.725 1.00 0.00 H new ATOM 0 HB3 LEU A 33 50.612 -0.577 13.205 1.00 0.00 H new ATOM 0 HG LEU A 33 49.917 -2.948 12.890 1.00 0.00 H new ATOM 0 HD11 LEU A 33 48.995 -3.273 15.182 1.00 0.00 H new ATOM 0 HD12 LEU A 33 50.304 -2.067 15.167 1.00 0.00 H new ATOM 0 HD13 LEU A 33 48.607 -1.538 15.260 1.00 0.00 H new ATOM 0 HD21 LEU A 33 47.544 -3.581 13.217 1.00 0.00 H new ATOM 0 HD22 LEU A 33 47.095 -1.859 13.240 1.00 0.00 H new ATOM 0 HD23 LEU A 33 47.765 -2.585 11.760 1.00 0.00 H new ATOM 530 N TRP A 34 49.476 2.260 12.153 1.00 0.00 N ATOM 531 CA TRP A 34 50.181 3.537 12.100 1.00 0.00 C ATOM 532 C TRP A 34 49.435 4.616 12.880 1.00 0.00 C ATOM 533 O TRP A 34 50.030 5.346 13.673 1.00 0.00 O ATOM 534 CB TRP A 34 50.344 3.979 10.645 1.00 0.00 C ATOM 535 CG TRP A 34 51.239 5.166 10.479 1.00 0.00 C ATOM 536 CD1 TRP A 34 52.582 5.112 10.329 1.00 0.00 C ATOM 537 CD2 TRP A 34 50.881 6.579 10.442 1.00 0.00 C ATOM 538 NE1 TRP A 34 53.072 6.399 10.202 1.00 0.00 N ATOM 539 CE2 TRP A 34 52.063 7.338 10.266 1.00 0.00 C ATOM 540 CE3 TRP A 34 49.660 7.267 10.542 1.00 0.00 C ATOM 541 CZ2 TRP A 34 52.031 8.733 10.192 1.00 0.00 C ATOM 542 CZ3 TRP A 34 49.624 8.668 10.469 1.00 0.00 C ATOM 543 CH2 TRP A 34 50.806 9.400 10.295 1.00 0.00 C ATOM 0 H TRP A 34 49.121 1.931 11.255 1.00 0.00 H new ATOM 0 HA TRP A 34 51.161 3.400 12.557 1.00 0.00 H new ATOM 0 HB2 TRP A 34 50.744 3.148 10.064 1.00 0.00 H new ATOM 0 HB3 TRP A 34 49.363 4.213 10.233 1.00 0.00 H new ATOM 0 HD1 TRP A 34 53.176 4.210 10.311 1.00 0.00 H new ATOM 0 HE1 TRP A 34 54.058 6.626 10.076 1.00 0.00 H new ATOM 0 HE3 TRP A 34 48.742 6.714 10.676 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 52.945 9.292 10.056 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 48.679 9.185 10.547 1.00 0.00 H new ATOM 0 HH2 TRP A 34 50.771 10.478 10.240 1.00 0.00 H new ATOM 554 N ALA A 35 48.129 4.710 12.650 1.00 0.00 N ATOM 555 CA ALA A 35 47.321 5.746 13.285 1.00 0.00 C ATOM 556 C ALA A 35 47.275 5.572 14.801 1.00 0.00 C ATOM 557 O ALA A 35 47.312 6.551 15.544 1.00 0.00 O ATOM 558 CB ALA A 35 45.898 5.708 12.727 1.00 0.00 C ATOM 0 H ALA A 35 47.610 4.086 12.033 1.00 0.00 H new ATOM 0 HA ALA A 35 47.783 6.709 13.066 1.00 0.00 H new ATOM 0 HB1 ALA A 35 45.299 6.483 13.205 1.00 0.00 H new ATOM 0 HB2 ALA A 35 45.924 5.881 11.651 1.00 0.00 H new ATOM 0 HB3 ALA A 35 45.455 4.733 12.927 1.00 0.00 H new ATOM 564 N ALA A 36 47.174 4.328 15.255 1.00 0.00 N ATOM 565 CA ALA A 36 47.082 4.050 16.685 1.00 0.00 C ATOM 566 C ALA A 36 48.346 4.476 17.429 1.00 0.00 C ATOM 567 O ALA A 36 48.275 4.917 18.576 1.00 0.00 O ATOM 568 CB ALA A 36 46.845 2.555 16.907 1.00 0.00 C ATOM 0 H ALA A 36 47.154 3.500 14.659 1.00 0.00 H new ATOM 0 HA ALA A 36 46.246 4.627 17.080 1.00 0.00 H new ATOM 0 HB1 ALA A 36 46.777 2.352 17.976 1.00 0.00 H new ATOM 0 HB2 ALA A 36 45.915 2.258 16.421 1.00 0.00 H new ATOM 0 HB3 ALA A 36 47.673 1.988 16.482 1.00 0.00 H new ATOM 574 N ALA A 37 49.500 4.342 16.781 1.00 0.00 N ATOM 575 CA ALA A 37 50.769 4.629 17.442 1.00 0.00 C ATOM 576 C ALA A 37 50.938 6.124 17.703 1.00 0.00 C ATOM 577 O ALA A 37 51.100 6.547 18.848 1.00 0.00 O ATOM 578 CB ALA A 37 51.928 4.130 16.579 1.00 0.00 C ATOM 0 H ALA A 37 49.583 4.040 15.810 1.00 0.00 H new ATOM 0 HA ALA A 37 50.770 4.112 18.402 1.00 0.00 H new ATOM 0 HB1 ALA A 37 52.873 4.347 17.078 1.00 0.00 H new ATOM 0 HB2 ALA A 37 51.835 3.054 16.431 1.00 0.00 H new ATOM 0 HB3 ALA A 37 51.904 4.633 15.612 1.00 0.00 H new ATOM 584 N TRP A 38 50.899 6.922 16.640 1.00 0.00 N ATOM 585 CA TRP A 38 51.092 8.362 16.771 1.00 0.00 C ATOM 586 C TRP A 38 49.950 8.996 17.561 1.00 0.00 C ATOM 587 O TRP A 38 50.177 9.799 18.467 1.00 0.00 O ATOM 588 CB TRP A 38 51.173 9.002 15.385 1.00 0.00 C ATOM 589 CG TRP A 38 51.622 10.428 15.411 1.00 0.00 C ATOM 590 CD1 TRP A 38 52.901 10.836 15.571 1.00 0.00 C ATOM 591 CD2 TRP A 38 50.820 11.638 15.272 1.00 0.00 C ATOM 592 NE1 TRP A 38 52.938 12.218 15.541 1.00 0.00 N ATOM 593 CE2 TRP A 38 51.682 12.759 15.358 1.00 0.00 C ATOM 594 CE3 TRP A 38 49.447 11.870 15.082 1.00 0.00 C ATOM 595 CZ2 TRP A 38 51.194 14.065 15.259 1.00 0.00 C ATOM 596 CZ3 TRP A 38 48.955 13.179 14.981 1.00 0.00 C ATOM 597 CH2 TRP A 38 49.824 14.275 15.069 1.00 0.00 C ATOM 0 H TRP A 38 50.737 6.599 15.686 1.00 0.00 H new ATOM 0 HA TRP A 38 52.024 8.534 17.310 1.00 0.00 H new ATOM 0 HB2 TRP A 38 51.860 8.424 14.767 1.00 0.00 H new ATOM 0 HB3 TRP A 38 50.193 8.947 14.910 1.00 0.00 H new ATOM 0 HD1 TRP A 38 53.755 10.188 15.701 1.00 0.00 H new ATOM 0 HE1 TRP A 38 53.790 12.770 15.642 1.00 0.00 H new ATOM 0 HE3 TRP A 38 48.766 11.034 15.013 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 51.869 14.905 15.329 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 47.898 13.344 14.834 1.00 0.00 H new ATOM 0 HH2 TRP A 38 49.437 15.280 14.990 1.00 0.00 H new ATOM 608 N HIS A 39 48.723 8.627 17.209 1.00 0.00 N ATOM 609 CA HIS A 39 47.538 9.172 17.864 1.00 0.00 C ATOM 610 C HIS A 39 46.634 8.042 18.351 1.00 0.00 C ATOM 611 O HIS A 39 46.827 6.883 17.986 1.00 0.00 O ATOM 612 CB HIS A 39 46.769 10.057 16.881 1.00 0.00 C ATOM 613 CG HIS A 39 45.652 10.838 17.518 1.00 0.00 C ATOM 614 ND1 HIS A 39 44.345 10.377 17.538 1.00 0.00 N ATOM 615 CD2 HIS A 39 45.631 12.053 18.160 1.00 0.00 C ATOM 616 CE1 HIS A 39 43.599 11.300 18.171 1.00 0.00 C ATOM 617 NE2 HIS A 39 44.332 12.342 18.571 1.00 0.00 N ATOM 0 H HIS A 39 48.522 7.951 16.472 1.00 0.00 H new ATOM 0 HA HIS A 39 47.852 9.766 18.722 1.00 0.00 H new ATOM 0 HB2 HIS A 39 47.465 10.752 16.411 1.00 0.00 H new ATOM 0 HB3 HIS A 39 46.358 9.432 16.088 1.00 0.00 H new ATOM 0 HD2 HIS A 39 46.490 12.687 18.321 1.00 0.00 H new ATOM 0 HE1 HIS A 39 42.536 11.209 18.336 1.00 0.00 H new ATOM 0 HE2 HIS A 39 44.010 13.171 19.070 1.00 0.00 H new ATOM 625 N GLY A 40 45.651 8.384 19.178 1.00 0.00 N ATOM 626 CA GLY A 40 44.711 7.387 19.678 1.00 0.00 C ATOM 627 C GLY A 40 45.122 6.878 21.055 1.00 0.00 C ATOM 628 O GLY A 40 45.676 7.625 21.862 1.00 0.00 O ATOM 0 H GLY A 40 45.485 9.333 19.513 1.00 0.00 H new ATOM 0 HA2 GLY A 40 43.712 7.821 19.732 1.00 0.00 H new ATOM 0 HA3 GLY A 40 44.659 6.551 18.980 1.00 0.00 H new ATOM 632 N GLN A 41 44.834 5.606 21.317 1.00 0.00 N ATOM 633 CA GLN A 41 45.144 5.005 22.609 1.00 0.00 C ATOM 634 C GLN A 41 44.381 5.715 23.722 1.00 0.00 C ATOM 635 O GLN A 41 44.741 6.819 24.130 1.00 0.00 O ATOM 636 CB GLN A 41 46.647 5.078 22.886 1.00 0.00 C ATOM 637 CG GLN A 41 46.973 4.260 24.140 1.00 0.00 C ATOM 638 CD GLN A 41 48.475 4.266 24.422 1.00 0.00 C ATOM 639 OE1 GLN A 41 49.272 4.747 23.614 1.00 0.00 O ATOM 640 NE2 GLN A 41 48.914 3.751 25.539 1.00 0.00 N ATOM 0 H GLN A 41 44.387 4.974 20.653 1.00 0.00 H new ATOM 0 HA GLN A 41 44.840 3.959 22.581 1.00 0.00 H new ATOM 0 HB2 GLN A 41 47.205 4.693 22.032 1.00 0.00 H new ATOM 0 HB3 GLN A 41 46.953 6.115 23.025 1.00 0.00 H new ATOM 0 HG2 GLN A 41 46.437 4.670 24.996 1.00 0.00 H new ATOM 0 HG3 GLN A 41 46.628 3.234 24.010 1.00 0.00 H new ATOM 0 HE21 GLN A 41 48.257 3.352 26.210 1.00 0.00 H new ATOM 0 HE22 GLN A 41 49.914 3.748 25.741 1.00 0.00 H new ATOM 649 N LYS A 42 43.323 5.073 24.208 1.00 0.00 N ATOM 650 CA LYS A 42 42.496 5.661 25.254 1.00 0.00 C ATOM 651 C LYS A 42 41.854 6.965 24.757 1.00 0.00 C ATOM 652 O LYS A 42 42.258 8.054 25.173 1.00 0.00 O ATOM 653 CB LYS A 42 43.340 5.917 26.508 1.00 0.00 C ATOM 654 CG LYS A 42 42.431 5.950 27.739 1.00 0.00 C ATOM 655 CD LYS A 42 43.107 6.749 28.855 1.00 0.00 C ATOM 656 CE LYS A 42 42.206 6.764 30.090 1.00 0.00 C ATOM 657 NZ LYS A 42 42.933 7.390 31.230 1.00 0.00 N ATOM 0 H LYS A 42 43.020 4.150 23.896 1.00 0.00 H new ATOM 0 HA LYS A 42 41.698 4.963 25.509 1.00 0.00 H new ATOM 0 HB2 LYS A 42 44.092 5.135 26.619 1.00 0.00 H new ATOM 0 HB3 LYS A 42 43.875 6.862 26.412 1.00 0.00 H new ATOM 0 HG2 LYS A 42 41.473 6.402 27.484 1.00 0.00 H new ATOM 0 HG3 LYS A 42 42.225 4.935 28.078 1.00 0.00 H new ATOM 0 HD2 LYS A 42 44.072 6.305 29.101 1.00 0.00 H new ATOM 0 HD3 LYS A 42 43.301 7.768 28.521 1.00 0.00 H new ATOM 0 HE2 LYS A 42 41.292 7.319 29.879 1.00 0.00 H new ATOM 0 HE3 LYS A 42 41.909 5.748 30.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 42.319 7.400 32.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 43.793 6.843 31.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 43.195 8.365 30.981 1.00 0.00 H new ATOM 671 N PRO A 43 40.879 6.889 23.871 1.00 0.00 N ATOM 672 CA PRO A 43 40.220 8.120 23.332 1.00 0.00 C ATOM 673 C PRO A 43 39.438 8.867 24.409 1.00 0.00 C ATOM 674 O PRO A 43 38.612 8.281 25.109 1.00 0.00 O ATOM 675 CB PRO A 43 39.286 7.606 22.231 1.00 0.00 C ATOM 676 CG PRO A 43 39.026 6.179 22.570 1.00 0.00 C ATOM 677 CD PRO A 43 40.278 5.673 23.283 1.00 0.00 C ATOM 0 HA PRO A 43 40.951 8.837 22.959 1.00 0.00 H new ATOM 0 HB2 PRO A 43 38.359 8.179 22.203 1.00 0.00 H new ATOM 0 HB3 PRO A 43 39.748 7.699 21.248 1.00 0.00 H new ATOM 0 HG2 PRO A 43 38.149 6.085 23.210 1.00 0.00 H new ATOM 0 HG3 PRO A 43 38.828 5.596 21.671 1.00 0.00 H new ATOM 0 HD2 PRO A 43 40.030 4.940 24.051 1.00 0.00 H new ATOM 0 HD3 PRO A 43 40.963 5.187 22.588 1.00 0.00 H new ATOM 685 N GLY A 44 39.705 10.162 24.533 1.00 0.00 N ATOM 686 CA GLY A 44 39.031 10.981 25.536 1.00 0.00 C ATOM 687 C GLY A 44 37.513 10.907 25.392 1.00 0.00 C ATOM 688 O GLY A 44 36.789 10.918 26.387 1.00 0.00 O ATOM 0 H GLY A 44 40.379 10.666 23.956 1.00 0.00 H new ATOM 0 HA2 GLY A 44 39.319 10.648 26.533 1.00 0.00 H new ATOM 0 HA3 GLY A 44 39.356 12.017 25.440 1.00 0.00 H new ATOM 692 N THR A 45 37.035 10.832 24.152 1.00 0.00 N ATOM 693 CA THR A 45 35.599 10.774 23.889 1.00 0.00 C ATOM 694 C THR A 45 35.242 9.495 23.139 1.00 0.00 C ATOM 695 O THR A 45 35.967 9.069 22.239 1.00 0.00 O ATOM 696 CB THR A 45 35.175 11.988 23.059 1.00 0.00 C ATOM 697 OG1 THR A 45 35.605 13.176 23.706 1.00 0.00 O ATOM 698 CG2 THR A 45 33.653 12.007 22.915 1.00 0.00 C ATOM 0 H THR A 45 37.619 10.810 23.316 1.00 0.00 H new ATOM 0 HA THR A 45 35.072 10.780 24.843 1.00 0.00 H new ATOM 0 HB THR A 45 35.630 11.927 22.070 1.00 0.00 H new ATOM 0 HG1 THR A 45 35.335 13.954 23.174 1.00 0.00 H new ATOM 0 HG21 THR A 45 33.354 12.873 22.324 1.00 0.00 H new ATOM 0 HG22 THR A 45 33.323 11.096 22.416 1.00 0.00 H new ATOM 0 HG23 THR A 45 33.195 12.067 23.902 1.00 0.00 H new ATOM 706 N HIS A 46 34.122 8.888 23.517 1.00 0.00 N ATOM 707 CA HIS A 46 33.665 7.659 22.872 1.00 0.00 C ATOM 708 C HIS A 46 32.441 7.933 22.004 1.00 0.00 C ATOM 709 O HIS A 46 32.284 7.253 21.004 1.00 0.00 O ATOM 710 CB HIS A 46 33.313 6.616 23.934 1.00 0.00 C ATOM 711 CG HIS A 46 32.850 5.306 23.356 1.00 0.00 C ATOM 712 ND1 HIS A 46 31.507 5.004 23.195 1.00 0.00 N ATOM 713 CD2 HIS A 46 33.539 4.211 22.894 1.00 0.00 C ATOM 714 CE1 HIS A 46 31.430 3.773 22.658 1.00 0.00 C ATOM 715 NE2 HIS A 46 32.638 3.244 22.454 1.00 0.00 N ATOM 716 OXT HIS A 46 31.680 8.821 22.352 1.00 0.00 O ATOM 0 H HIS A 46 33.515 9.224 24.264 1.00 0.00 H new ATOM 0 HA HIS A 46 34.468 7.281 22.240 1.00 0.00 H new ATOM 0 HB2 HIS A 46 34.186 6.439 24.562 1.00 0.00 H new ATOM 0 HB3 HIS A 46 32.531 7.016 24.580 1.00 0.00 H new ATOM 0 HD2 HIS A 46 34.615 4.115 22.875 1.00 0.00 H new ATOM 0 HE1 HIS A 46 30.502 3.273 22.421 1.00 0.00 H new ATOM 0 HE2 HIS A 46 32.855 2.328 22.060 1.00 0.00 H new TER 724 HIS A 46