USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 361 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 PHE N :NH3+ 155:sc= 2.14 (180deg=1.71) USER MOD Single : A 4 LYS NZ :NH3+ 151:sc= -0.29 (180deg=-1.99!) USER MOD Single : A 19 SER OG : rot 94:sc= 1.2 USER MOD Single : A 20 THR OG1 : rot 104:sc= 1.22 USER MOD Single : A 30 HIS : no HD1:sc= -0.291 X(o=-0.29,f=-0.0063) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -0.0993 X(o=-0.099,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 29.236 2.898 3.473 1.00 0.00 N ATOM 2 CA PHE A 1 28.503 4.009 4.136 1.00 0.00 C ATOM 3 C PHE A 1 27.525 4.599 3.136 1.00 0.00 C ATOM 4 O PHE A 1 27.492 4.188 1.998 1.00 0.00 O ATOM 5 CB PHE A 1 29.565 5.040 4.525 1.00 0.00 C ATOM 6 CG PHE A 1 30.660 4.359 5.309 1.00 0.00 C ATOM 7 CD1 PHE A 1 30.373 3.776 6.551 1.00 0.00 C ATOM 8 CD2 PHE A 1 31.960 4.300 4.791 1.00 0.00 C ATOM 9 CE1 PHE A 1 31.387 3.139 7.274 1.00 0.00 C ATOM 10 CE2 PHE A 1 32.972 3.660 5.515 1.00 0.00 C ATOM 11 CZ PHE A 1 32.685 3.080 6.755 1.00 0.00 C ATOM 0 H1 PHE A 1 30.156 2.762 3.939 1.00 0.00 H new ATOM 0 H2 PHE A 1 28.678 2.023 3.544 1.00 0.00 H new ATOM 0 H3 PHE A 1 29.387 3.131 2.471 1.00 0.00 H new ATOM 0 HA PHE A 1 27.943 3.684 5.013 1.00 0.00 H new ATOM 0 HB2 PHE A 1 29.979 5.507 3.631 1.00 0.00 H new ATOM 0 HB3 PHE A 1 29.116 5.834 5.121 1.00 0.00 H new ATOM 0 HD1 PHE A 1 29.370 3.819 6.949 1.00 0.00 H new ATOM 0 HD2 PHE A 1 32.181 4.748 3.834 1.00 0.00 H new ATOM 0 HE1 PHE A 1 31.168 2.693 8.233 1.00 0.00 H new ATOM 0 HE2 PHE A 1 33.975 3.614 5.116 1.00 0.00 H new ATOM 0 HZ PHE A 1 33.467 2.586 7.313 1.00 0.00 H new ATOM 23 N GLY A 2 26.731 5.549 3.540 1.00 0.00 N ATOM 24 CA GLY A 2 25.759 6.141 2.587 1.00 0.00 C ATOM 25 C GLY A 2 24.759 5.062 2.189 1.00 0.00 C ATOM 26 O GLY A 2 24.617 4.728 1.031 1.00 0.00 O ATOM 0 H GLY A 2 26.714 5.938 4.483 1.00 0.00 H new ATOM 0 HA2 GLY A 2 25.244 6.985 3.046 1.00 0.00 H new ATOM 0 HA3 GLY A 2 26.276 6.523 1.706 1.00 0.00 H new ATOM 30 N PHE A 3 24.069 4.504 3.142 1.00 0.00 N ATOM 31 CA PHE A 3 23.086 3.440 2.813 1.00 0.00 C ATOM 32 C PHE A 3 21.666 3.967 2.993 1.00 0.00 C ATOM 33 O PHE A 3 20.828 3.810 2.133 1.00 0.00 O ATOM 34 CB PHE A 3 23.353 2.306 3.807 1.00 0.00 C ATOM 35 CG PHE A 3 24.711 1.688 3.549 1.00 0.00 C ATOM 36 CD1 PHE A 3 25.291 1.752 2.274 1.00 0.00 C ATOM 37 CD2 PHE A 3 25.386 1.034 4.589 1.00 0.00 C ATOM 38 CE1 PHE A 3 26.540 1.164 2.042 1.00 0.00 C ATOM 39 CE2 PHE A 3 26.635 0.449 4.356 1.00 0.00 C ATOM 40 CZ PHE A 3 27.212 0.512 3.083 1.00 0.00 C ATOM 0 H PHE A 3 24.144 4.739 4.132 1.00 0.00 H new ATOM 0 HA PHE A 3 23.185 3.104 1.781 1.00 0.00 H new ATOM 0 HB2 PHE A 3 23.308 2.689 4.826 1.00 0.00 H new ATOM 0 HB3 PHE A 3 22.577 1.545 3.718 1.00 0.00 H new ATOM 0 HD1 PHE A 3 24.774 2.255 1.470 1.00 0.00 H new ATOM 0 HD2 PHE A 3 24.941 0.982 5.572 1.00 0.00 H new ATOM 0 HE1 PHE A 3 26.986 1.213 1.059 1.00 0.00 H new ATOM 0 HE2 PHE A 3 27.154 -0.052 5.160 1.00 0.00 H new ATOM 0 HZ PHE A 3 28.175 0.058 2.903 1.00 0.00 H new ATOM 50 N LYS A 4 21.386 4.579 4.113 1.00 0.00 N ATOM 51 CA LYS A 4 20.009 5.105 4.354 1.00 0.00 C ATOM 52 C LYS A 4 19.546 5.933 3.161 1.00 0.00 C ATOM 53 O LYS A 4 18.428 5.806 2.701 1.00 0.00 O ATOM 54 CB LYS A 4 20.123 5.991 5.597 1.00 0.00 C ATOM 55 CG LYS A 4 19.767 5.177 6.846 1.00 0.00 C ATOM 56 CD LYS A 4 20.412 5.817 8.078 1.00 0.00 C ATOM 57 CE LYS A 4 19.431 5.782 9.259 1.00 0.00 C ATOM 58 NZ LYS A 4 18.809 4.423 9.230 1.00 0.00 N ATOM 0 H LYS A 4 22.050 4.738 4.871 1.00 0.00 H new ATOM 0 HA LYS A 4 19.286 4.301 4.492 1.00 0.00 H new ATOM 0 HB2 LYS A 4 21.136 6.384 5.684 1.00 0.00 H new ATOM 0 HB3 LYS A 4 19.455 6.848 5.507 1.00 0.00 H new ATOM 0 HG2 LYS A 4 18.685 5.136 6.970 1.00 0.00 H new ATOM 0 HG3 LYS A 4 20.114 4.150 6.734 1.00 0.00 H new ATOM 0 HD2 LYS A 4 21.327 5.285 8.338 1.00 0.00 H new ATOM 0 HD3 LYS A 4 20.694 6.847 7.858 1.00 0.00 H new ATOM 0 HE2 LYS A 4 19.948 5.955 10.203 1.00 0.00 H new ATOM 0 HE3 LYS A 4 18.674 6.561 9.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 18.542 4.143 10.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 17.961 4.442 8.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 19.491 3.737 8.847 1.00 0.00 H new ATOM 72 N ASP A 5 20.390 6.781 2.658 1.00 0.00 N ATOM 73 CA ASP A 5 19.993 7.613 1.492 1.00 0.00 C ATOM 74 C ASP A 5 19.591 6.705 0.342 1.00 0.00 C ATOM 75 O ASP A 5 18.586 6.930 -0.312 1.00 0.00 O ATOM 76 CB ASP A 5 21.218 8.454 1.113 1.00 0.00 C ATOM 77 CG ASP A 5 22.482 7.593 1.159 1.00 0.00 C ATOM 78 OD1 ASP A 5 22.958 7.338 2.255 1.00 0.00 O ATOM 79 OD2 ASP A 5 22.947 7.205 0.102 1.00 0.00 O ATOM 0 H ASP A 5 21.338 6.936 3.002 1.00 0.00 H new ATOM 0 HA ASP A 5 19.145 8.257 1.724 1.00 0.00 H new ATOM 0 HB2 ASP A 5 21.088 8.870 0.114 1.00 0.00 H new ATOM 0 HB3 ASP A 5 21.317 9.296 1.798 1.00 0.00 H new ATOM 85 N ILE A 6 20.347 5.678 0.095 1.00 0.00 N ATOM 86 CA ILE A 6 19.986 4.752 -1.002 1.00 0.00 C ATOM 87 C ILE A 6 18.689 4.044 -0.631 1.00 0.00 C ATOM 88 O ILE A 6 17.806 3.883 -1.446 1.00 0.00 O ATOM 89 CB ILE A 6 21.140 3.751 -1.091 1.00 0.00 C ATOM 90 CG1 ILE A 6 22.450 4.500 -1.338 1.00 0.00 C ATOM 91 CG2 ILE A 6 20.897 2.780 -2.247 1.00 0.00 C ATOM 92 CD1 ILE A 6 23.101 3.971 -2.619 1.00 0.00 C ATOM 0 H ILE A 6 21.198 5.441 0.605 1.00 0.00 H new ATOM 0 HA ILE A 6 19.835 5.259 -1.955 1.00 0.00 H new ATOM 0 HB ILE A 6 21.201 3.196 -0.155 1.00 0.00 H new ATOM 0 HG12 ILE A 6 22.260 5.569 -1.428 1.00 0.00 H new ATOM 0 HG13 ILE A 6 23.124 4.366 -0.492 1.00 0.00 H new ATOM 0 HG21 ILE A 6 21.722 2.070 -2.305 1.00 0.00 H new ATOM 0 HG22 ILE A 6 19.965 2.240 -2.079 1.00 0.00 H new ATOM 0 HG23 ILE A 6 20.831 3.337 -3.182 1.00 0.00 H new ATOM 0 HD11 ILE A 6 24.035 4.503 -2.799 1.00 0.00 H new ATOM 0 HD12 ILE A 6 23.305 2.906 -2.510 1.00 0.00 H new ATOM 0 HD13 ILE A 6 22.427 4.128 -3.461 1.00 0.00 H new ATOM 104 N ILE A 7 18.564 3.628 0.599 1.00 0.00 N ATOM 105 CA ILE A 7 17.318 2.938 1.020 1.00 0.00 C ATOM 106 C ILE A 7 16.125 3.856 0.771 1.00 0.00 C ATOM 107 O ILE A 7 15.062 3.417 0.384 1.00 0.00 O ATOM 108 CB ILE A 7 17.486 2.657 2.517 1.00 0.00 C ATOM 109 CG1 ILE A 7 18.807 1.920 2.763 1.00 0.00 C ATOM 110 CG2 ILE A 7 16.332 1.782 3.010 1.00 0.00 C ATOM 111 CD1 ILE A 7 18.533 0.622 3.525 1.00 0.00 C ATOM 0 H ILE A 7 19.270 3.737 1.327 1.00 0.00 H new ATOM 0 HA ILE A 7 17.144 2.016 0.466 1.00 0.00 H new ATOM 0 HB ILE A 7 17.488 3.605 3.056 1.00 0.00 H new ATOM 0 HG12 ILE A 7 19.296 1.701 1.814 1.00 0.00 H new ATOM 0 HG13 ILE A 7 19.488 2.552 3.333 1.00 0.00 H new ATOM 0 HG21 ILE A 7 16.455 1.584 4.075 1.00 0.00 H new ATOM 0 HG22 ILE A 7 15.387 2.299 2.843 1.00 0.00 H new ATOM 0 HG23 ILE A 7 16.331 0.839 2.463 1.00 0.00 H new ATOM 0 HD11 ILE A 7 19.472 0.098 3.700 1.00 0.00 H new ATOM 0 HD12 ILE A 7 18.063 0.854 4.481 1.00 0.00 H new ATOM 0 HD13 ILE A 7 17.868 -0.011 2.938 1.00 0.00 H new ATOM 123 N ARG A 8 16.283 5.130 0.988 1.00 0.00 N ATOM 124 CA ARG A 8 15.142 6.048 0.750 1.00 0.00 C ATOM 125 C ARG A 8 14.744 5.988 -0.715 1.00 0.00 C ATOM 126 O ARG A 8 13.574 5.900 -1.047 1.00 0.00 O ATOM 127 CB ARG A 8 15.645 7.447 1.100 1.00 0.00 C ATOM 128 CG ARG A 8 15.880 7.560 2.607 1.00 0.00 C ATOM 129 CD ARG A 8 16.814 8.743 2.891 1.00 0.00 C ATOM 130 NE ARG A 8 16.644 9.672 1.735 1.00 0.00 N ATOM 131 CZ ARG A 8 17.704 10.195 1.156 1.00 0.00 C ATOM 132 NH1 ARG A 8 18.183 11.345 1.593 1.00 0.00 N ATOM 133 NH2 ARG A 8 18.292 9.561 0.157 1.00 0.00 N ATOM 0 H ARG A 8 17.143 5.570 1.316 1.00 0.00 H new ATOM 0 HA ARG A 8 14.271 5.780 1.348 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.571 7.654 0.563 1.00 0.00 H new ATOM 0 HB3 ARG A 8 14.918 8.194 0.781 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.931 7.700 3.124 1.00 0.00 H new ATOM 0 HG3 ARG A 8 16.318 6.637 2.988 1.00 0.00 H new ATOM 0 HD2 ARG A 8 16.553 9.232 3.829 1.00 0.00 H new ATOM 0 HD3 ARG A 8 17.849 8.413 2.980 1.00 0.00 H new ATOM 0 HE ARG A 8 15.710 9.901 1.395 1.00 0.00 H new ATOM 0 HH11 ARG A 8 17.732 11.822 2.374 1.00 0.00 H new ATOM 0 HH12 ARG A 8 19.004 11.757 1.150 1.00 0.00 H new ATOM 0 HH21 ARG A 8 17.924 8.666 -0.166 1.00 0.00 H new ATOM 0 HH22 ARG A 8 19.113 9.967 -0.291 1.00 0.00 H new ATOM 147 N ALA A 9 15.701 6.036 -1.595 1.00 0.00 N ATOM 148 CA ALA A 9 15.371 5.975 -3.042 1.00 0.00 C ATOM 149 C ALA A 9 14.888 4.578 -3.382 1.00 0.00 C ATOM 150 O ALA A 9 13.950 4.396 -4.133 1.00 0.00 O ATOM 151 CB ALA A 9 16.675 6.264 -3.784 1.00 0.00 C ATOM 0 H ALA A 9 16.694 6.115 -1.376 1.00 0.00 H new ATOM 0 HA ALA A 9 14.591 6.686 -3.314 1.00 0.00 H new ATOM 0 HB1 ALA A 9 16.497 6.233 -4.859 1.00 0.00 H new ATOM 0 HB2 ALA A 9 17.041 7.252 -3.505 1.00 0.00 H new ATOM 0 HB3 ALA A 9 17.419 5.513 -3.518 1.00 0.00 H new ATOM 157 N ILE A 10 15.524 3.590 -2.832 1.00 0.00 N ATOM 158 CA ILE A 10 15.112 2.199 -3.118 1.00 0.00 C ATOM 159 C ILE A 10 13.700 1.985 -2.591 1.00 0.00 C ATOM 160 O ILE A 10 12.903 1.295 -3.188 1.00 0.00 O ATOM 161 CB ILE A 10 16.132 1.311 -2.389 1.00 0.00 C ATOM 162 CG1 ILE A 10 16.754 0.327 -3.380 1.00 0.00 C ATOM 163 CG2 ILE A 10 15.447 0.522 -1.270 1.00 0.00 C ATOM 164 CD1 ILE A 10 16.206 -1.076 -3.111 1.00 0.00 C ATOM 0 H ILE A 10 16.314 3.688 -2.194 1.00 0.00 H new ATOM 0 HA ILE A 10 15.096 1.966 -4.183 1.00 0.00 H new ATOM 0 HB ILE A 10 16.905 1.948 -1.959 1.00 0.00 H new ATOM 0 HG12 ILE A 10 16.526 0.629 -4.402 1.00 0.00 H new ATOM 0 HG13 ILE A 10 17.840 0.331 -3.281 1.00 0.00 H new ATOM 0 HG21 ILE A 10 16.182 -0.103 -0.763 1.00 0.00 H new ATOM 0 HG22 ILE A 10 15.004 1.215 -0.555 1.00 0.00 H new ATOM 0 HG23 ILE A 10 14.666 -0.109 -1.695 1.00 0.00 H new ATOM 0 HD11 ILE A 10 16.647 -1.780 -3.816 1.00 0.00 H new ATOM 0 HD12 ILE A 10 16.457 -1.376 -2.093 1.00 0.00 H new ATOM 0 HD13 ILE A 10 15.123 -1.073 -3.232 1.00 0.00 H new ATOM 176 N ARG A 11 13.372 2.579 -1.486 1.00 0.00 N ATOM 177 CA ARG A 11 12.003 2.403 -0.960 1.00 0.00 C ATOM 178 C ARG A 11 11.024 2.989 -1.966 1.00 0.00 C ATOM 179 O ARG A 11 9.977 2.438 -2.221 1.00 0.00 O ATOM 180 CB ARG A 11 11.962 3.181 0.354 1.00 0.00 C ATOM 181 CG ARG A 11 10.607 2.965 1.030 1.00 0.00 C ATOM 182 CD ARG A 11 9.951 4.321 1.302 1.00 0.00 C ATOM 183 NE ARG A 11 11.047 5.180 1.831 1.00 0.00 N ATOM 184 CZ ARG A 11 11.034 6.472 1.592 1.00 0.00 C ATOM 185 NH1 ARG A 11 10.326 7.272 2.370 1.00 0.00 N ATOM 186 NH2 ARG A 11 11.719 6.956 0.570 1.00 0.00 N ATOM 0 H ARG A 11 13.987 3.173 -0.930 1.00 0.00 H new ATOM 0 HA ARG A 11 11.739 1.358 -0.798 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.766 2.849 1.011 1.00 0.00 H new ATOM 0 HB3 ARG A 11 12.122 4.243 0.166 1.00 0.00 H new ATOM 0 HG2 ARG A 11 9.963 2.359 0.393 1.00 0.00 H new ATOM 0 HG3 ARG A 11 10.737 2.418 1.964 1.00 0.00 H new ATOM 0 HD2 ARG A 11 9.524 4.742 0.392 1.00 0.00 H new ATOM 0 HD3 ARG A 11 9.139 4.229 2.023 1.00 0.00 H new ATOM 0 HE ARG A 11 11.804 4.767 2.376 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.794 6.885 3.150 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.311 8.276 2.191 1.00 0.00 H new ATOM 0 HH21 ARG A 11 12.254 6.327 -0.029 1.00 0.00 H new ATOM 0 HH22 ARG A 11 11.712 7.958 0.380 1.00 0.00 H new ATOM 200 N ARG A 12 11.364 4.103 -2.544 1.00 0.00 N ATOM 201 CA ARG A 12 10.454 4.724 -3.541 1.00 0.00 C ATOM 202 C ARG A 12 10.384 3.850 -4.788 1.00 0.00 C ATOM 203 O ARG A 12 9.320 3.563 -5.297 1.00 0.00 O ATOM 204 CB ARG A 12 11.076 6.078 -3.877 1.00 0.00 C ATOM 205 CG ARG A 12 10.911 7.026 -2.686 1.00 0.00 C ATOM 206 CD ARG A 12 9.868 8.098 -3.022 1.00 0.00 C ATOM 207 NE ARG A 12 10.336 8.725 -4.289 1.00 0.00 N ATOM 208 CZ ARG A 12 9.597 9.646 -4.866 1.00 0.00 C ATOM 209 NH1 ARG A 12 8.532 9.288 -5.562 1.00 0.00 N ATOM 210 NH2 ARG A 12 9.915 10.922 -4.729 1.00 0.00 N ATOM 0 H ARG A 12 12.232 4.610 -2.370 1.00 0.00 H new ATOM 0 HA ARG A 12 9.439 4.833 -3.159 1.00 0.00 H new ATOM 0 HB2 ARG A 12 12.133 5.956 -4.114 1.00 0.00 H new ATOM 0 HB3 ARG A 12 10.598 6.501 -4.761 1.00 0.00 H new ATOM 0 HG2 ARG A 12 10.601 6.467 -1.803 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.865 7.495 -2.447 1.00 0.00 H new ATOM 0 HD2 ARG A 12 8.878 7.658 -3.144 1.00 0.00 H new ATOM 0 HD3 ARG A 12 9.792 8.836 -2.223 1.00 0.00 H new ATOM 0 HE ARG A 12 11.223 8.442 -4.706 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.288 8.302 -5.649 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.955 9.998 -6.012 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.731 11.188 -4.177 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.345 11.640 -5.175 1.00 0.00 H new ATOM 224 N ILE A 13 11.507 3.431 -5.291 1.00 0.00 N ATOM 225 CA ILE A 13 11.485 2.583 -6.510 1.00 0.00 C ATOM 226 C ILE A 13 10.903 1.209 -6.174 1.00 0.00 C ATOM 227 O ILE A 13 10.365 0.527 -7.024 1.00 0.00 O ATOM 228 CB ILE A 13 12.952 2.482 -6.951 1.00 0.00 C ATOM 229 CG1 ILE A 13 13.029 1.873 -8.352 1.00 0.00 C ATOM 230 CG2 ILE A 13 13.735 1.608 -5.980 1.00 0.00 C ATOM 231 CD1 ILE A 13 13.575 0.447 -8.254 1.00 0.00 C ATOM 0 H ILE A 13 12.433 3.637 -4.915 1.00 0.00 H new ATOM 0 HA ILE A 13 10.863 2.997 -7.304 1.00 0.00 H new ATOM 0 HB ILE A 13 13.384 3.483 -6.961 1.00 0.00 H new ATOM 0 HG12 ILE A 13 12.041 1.866 -8.813 1.00 0.00 H new ATOM 0 HG13 ILE A 13 13.673 2.478 -8.989 1.00 0.00 H new ATOM 0 HG21 ILE A 13 14.774 1.544 -6.304 1.00 0.00 H new ATOM 0 HG22 ILE A 13 13.692 2.044 -4.982 1.00 0.00 H new ATOM 0 HG23 ILE A 13 13.300 0.609 -5.958 1.00 0.00 H new ATOM 0 HD11 ILE A 13 13.631 0.010 -9.251 1.00 0.00 H new ATOM 0 HD12 ILE A 13 14.570 0.468 -7.810 1.00 0.00 H new ATOM 0 HD13 ILE A 13 12.913 -0.154 -7.631 1.00 0.00 H new ATOM 243 N ALA A 14 11.012 0.786 -4.946 1.00 0.00 N ATOM 244 CA ALA A 14 10.471 -0.550 -4.581 1.00 0.00 C ATOM 245 C ALA A 14 8.979 -0.473 -4.282 1.00 0.00 C ATOM 246 O ALA A 14 8.317 -1.478 -4.268 1.00 0.00 O ATOM 247 CB ALA A 14 11.225 -0.976 -3.322 1.00 0.00 C ATOM 0 H ALA A 14 11.450 1.304 -4.184 1.00 0.00 H new ATOM 0 HA ALA A 14 10.600 -1.258 -5.399 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.872 -1.956 -3.000 1.00 0.00 H new ATOM 0 HB2 ALA A 14 12.292 -1.028 -3.537 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.049 -0.249 -2.529 1.00 0.00 H new ATOM 253 N VAL A 15 8.444 0.691 -4.022 1.00 0.00 N ATOM 254 CA VAL A 15 6.985 0.781 -3.709 1.00 0.00 C ATOM 255 C VAL A 15 6.160 -0.115 -4.651 1.00 0.00 C ATOM 256 O VAL A 15 5.372 -0.921 -4.195 1.00 0.00 O ATOM 257 CB VAL A 15 6.619 2.260 -3.883 1.00 0.00 C ATOM 258 CG1 VAL A 15 5.107 2.442 -3.743 1.00 0.00 C ATOM 259 CG2 VAL A 15 7.320 3.088 -2.805 1.00 0.00 C ATOM 0 H VAL A 15 8.948 1.577 -4.012 1.00 0.00 H new ATOM 0 HA VAL A 15 6.767 0.433 -2.699 1.00 0.00 H new ATOM 0 HB VAL A 15 6.936 2.591 -4.872 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.854 3.495 -3.868 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.598 1.854 -4.506 1.00 0.00 H new ATOM 0 HG13 VAL A 15 4.790 2.107 -2.755 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.061 4.140 -2.928 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.000 2.748 -1.820 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.399 2.967 -2.898 1.00 0.00 H new ATOM 269 N PRO A 16 6.353 0.041 -5.936 1.00 0.00 N ATOM 270 CA PRO A 16 5.593 -0.788 -6.899 1.00 0.00 C ATOM 271 C PRO A 16 6.045 -2.246 -6.821 1.00 0.00 C ATOM 272 O PRO A 16 5.246 -3.159 -6.874 1.00 0.00 O ATOM 273 CB PRO A 16 5.930 -0.173 -8.256 1.00 0.00 C ATOM 274 CG PRO A 16 7.243 0.516 -8.052 1.00 0.00 C ATOM 275 CD PRO A 16 7.271 0.969 -6.614 1.00 0.00 C ATOM 0 HA PRO A 16 4.521 -0.797 -6.704 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.001 -0.938 -9.029 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.160 0.530 -8.573 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.072 -0.160 -8.262 1.00 0.00 H new ATOM 0 HG3 PRO A 16 7.345 1.365 -8.728 1.00 0.00 H new ATOM 0 HD2 PRO A 16 8.276 0.914 -6.197 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.941 2.003 -6.514 1.00 0.00 H new ATOM 283 N VAL A 17 7.316 -2.475 -6.691 1.00 0.00 N ATOM 284 CA VAL A 17 7.799 -3.876 -6.606 1.00 0.00 C ATOM 285 C VAL A 17 7.228 -4.533 -5.351 1.00 0.00 C ATOM 286 O VAL A 17 6.828 -5.676 -5.365 1.00 0.00 O ATOM 287 CB VAL A 17 9.326 -3.773 -6.524 1.00 0.00 C ATOM 288 CG1 VAL A 17 9.948 -5.154 -6.742 1.00 0.00 C ATOM 289 CG2 VAL A 17 9.837 -2.816 -7.606 1.00 0.00 C ATOM 0 H VAL A 17 8.039 -1.758 -6.640 1.00 0.00 H new ATOM 0 HA VAL A 17 7.490 -4.481 -7.458 1.00 0.00 H new ATOM 0 HB VAL A 17 9.606 -3.397 -5.540 1.00 0.00 H new ATOM 0 HG11 VAL A 17 11.034 -5.077 -6.683 1.00 0.00 H new ATOM 0 HG12 VAL A 17 9.590 -5.840 -5.974 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.664 -5.530 -7.725 1.00 0.00 H new ATOM 0 HG21 VAL A 17 10.923 -2.745 -7.545 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.552 -3.192 -8.589 1.00 0.00 H new ATOM 0 HG23 VAL A 17 9.400 -1.829 -7.455 1.00 0.00 H new ATOM 299 N VAL A 18 7.181 -3.819 -4.271 1.00 0.00 N ATOM 300 CA VAL A 18 6.635 -4.397 -3.022 1.00 0.00 C ATOM 301 C VAL A 18 5.156 -4.716 -3.218 1.00 0.00 C ATOM 302 O VAL A 18 4.701 -5.795 -2.914 1.00 0.00 O ATOM 303 CB VAL A 18 6.830 -3.301 -1.969 1.00 0.00 C ATOM 304 CG1 VAL A 18 6.302 -3.776 -0.617 1.00 0.00 C ATOM 305 CG2 VAL A 18 8.321 -2.975 -1.840 1.00 0.00 C ATOM 0 H VAL A 18 7.499 -2.853 -4.199 1.00 0.00 H new ATOM 0 HA VAL A 18 7.125 -5.325 -2.727 1.00 0.00 H new ATOM 0 HB VAL A 18 6.282 -2.411 -2.278 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.445 -2.991 0.126 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.240 -4.007 -0.702 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.844 -4.670 -0.308 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.459 -2.195 -1.091 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.864 -3.870 -1.537 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.702 -2.627 -2.800 1.00 0.00 H new ATOM 315 N SER A 19 4.401 -3.791 -3.717 1.00 0.00 N ATOM 316 CA SER A 19 2.955 -4.058 -3.915 1.00 0.00 C ATOM 317 C SER A 19 2.737 -5.262 -4.841 1.00 0.00 C ATOM 318 O SER A 19 1.708 -5.903 -4.795 1.00 0.00 O ATOM 319 CB SER A 19 2.412 -2.784 -4.549 1.00 0.00 C ATOM 320 OG SER A 19 2.821 -1.663 -3.769 1.00 0.00 O ATOM 0 H SER A 19 4.718 -2.863 -3.997 1.00 0.00 H new ATOM 0 HA SER A 19 2.452 -4.303 -2.979 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.780 -2.686 -5.570 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.324 -2.826 -4.605 1.00 0.00 H new ATOM 0 HG SER A 19 3.647 -1.289 -4.141 1.00 0.00 H new ATOM 326 N THR A 20 3.672 -5.570 -5.692 1.00 0.00 N ATOM 327 CA THR A 20 3.463 -6.721 -6.607 1.00 0.00 C ATOM 328 C THR A 20 4.240 -7.964 -6.145 1.00 0.00 C ATOM 329 O THR A 20 3.886 -9.078 -6.478 1.00 0.00 O ATOM 330 CB THR A 20 3.975 -6.215 -7.955 1.00 0.00 C ATOM 331 OG1 THR A 20 3.709 -4.817 -8.058 1.00 0.00 O ATOM 332 CG2 THR A 20 3.264 -6.960 -9.088 1.00 0.00 C ATOM 0 H THR A 20 4.561 -5.081 -5.793 1.00 0.00 H new ATOM 0 HA THR A 20 2.420 -7.037 -6.644 1.00 0.00 H new ATOM 0 HB THR A 20 5.048 -6.391 -8.031 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.539 -4.315 -7.919 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.631 -6.597 -10.048 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.464 -8.028 -9.003 1.00 0.00 H new ATOM 0 HG23 THR A 20 2.190 -6.786 -9.020 1.00 0.00 H new ATOM 340 N LEU A 21 5.295 -7.801 -5.400 1.00 0.00 N ATOM 341 CA LEU A 21 6.070 -8.997 -4.958 1.00 0.00 C ATOM 342 C LEU A 21 5.899 -9.231 -3.461 1.00 0.00 C ATOM 343 O LEU A 21 5.967 -10.346 -2.988 1.00 0.00 O ATOM 344 CB LEU A 21 7.531 -8.678 -5.277 1.00 0.00 C ATOM 345 CG LEU A 21 7.691 -8.449 -6.784 1.00 0.00 C ATOM 346 CD1 LEU A 21 9.178 -8.393 -7.141 1.00 0.00 C ATOM 347 CD2 LEU A 21 7.030 -9.597 -7.551 1.00 0.00 C ATOM 0 H LEU A 21 5.654 -6.902 -5.079 1.00 0.00 H new ATOM 0 HA LEU A 21 5.728 -9.901 -5.461 1.00 0.00 H new ATOM 0 HB2 LEU A 21 7.848 -7.791 -4.729 1.00 0.00 H new ATOM 0 HB3 LEU A 21 8.172 -9.498 -4.954 1.00 0.00 H new ATOM 0 HG LEU A 21 7.215 -7.507 -7.056 1.00 0.00 H new ATOM 0 HD11 LEU A 21 9.289 -8.230 -8.213 1.00 0.00 H new ATOM 0 HD12 LEU A 21 9.652 -7.575 -6.599 1.00 0.00 H new ATOM 0 HD13 LEU A 21 9.654 -9.334 -6.866 1.00 0.00 H new ATOM 0 HD21 LEU A 21 7.145 -9.432 -8.622 1.00 0.00 H new ATOM 0 HD22 LEU A 21 7.504 -10.539 -7.276 1.00 0.00 H new ATOM 0 HD23 LEU A 21 5.970 -9.638 -7.302 1.00 0.00 H new ATOM 359 N PHE A 22 5.686 -8.199 -2.704 1.00 0.00 N ATOM 360 CA PHE A 22 5.517 -8.387 -1.249 1.00 0.00 C ATOM 361 C PHE A 22 4.060 -8.696 -0.952 1.00 0.00 C ATOM 362 O PHE A 22 3.189 -7.875 -1.160 1.00 0.00 O ATOM 363 CB PHE A 22 5.925 -7.066 -0.596 1.00 0.00 C ATOM 364 CG PHE A 22 7.303 -7.207 0.001 1.00 0.00 C ATOM 365 CD1 PHE A 22 8.306 -7.878 -0.707 1.00 0.00 C ATOM 366 CD2 PHE A 22 7.577 -6.668 1.264 1.00 0.00 C ATOM 367 CE1 PHE A 22 9.584 -8.010 -0.154 1.00 0.00 C ATOM 368 CE2 PHE A 22 8.856 -6.800 1.818 1.00 0.00 C ATOM 369 CZ PHE A 22 9.859 -7.471 1.108 1.00 0.00 C ATOM 0 H PHE A 22 5.622 -7.235 -3.032 1.00 0.00 H new ATOM 0 HA PHE A 22 6.122 -9.211 -0.870 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.917 -6.265 -1.335 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.207 -6.793 0.178 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.093 -8.294 -1.681 1.00 0.00 H new ATOM 0 HD2 PHE A 22 6.802 -6.151 1.810 1.00 0.00 H new ATOM 0 HE1 PHE A 22 10.358 -8.528 -0.701 1.00 0.00 H new ATOM 0 HE2 PHE A 22 9.069 -6.385 2.792 1.00 0.00 H new ATOM 0 HZ PHE A 22 10.846 -7.573 1.535 1.00 0.00 H new ATOM 379 N PRO A 23 3.853 -9.873 -0.458 1.00 0.00 N ATOM 380 CA PRO A 23 2.494 -10.331 -0.103 1.00 0.00 C ATOM 381 C PRO A 23 1.828 -9.454 0.975 1.00 0.00 C ATOM 382 O PRO A 23 0.623 -9.372 1.000 1.00 0.00 O ATOM 383 CB PRO A 23 2.710 -11.772 0.368 1.00 0.00 C ATOM 384 CG PRO A 23 4.150 -11.830 0.764 1.00 0.00 C ATOM 385 CD PRO A 23 4.866 -10.890 -0.173 1.00 0.00 C ATOM 0 HA PRO A 23 1.804 -10.263 -0.944 1.00 0.00 H new ATOM 0 HB2 PRO A 23 2.058 -12.016 1.207 1.00 0.00 H new ATOM 0 HB3 PRO A 23 2.489 -12.485 -0.426 1.00 0.00 H new ATOM 0 HG2 PRO A 23 4.284 -11.526 1.802 1.00 0.00 H new ATOM 0 HG3 PRO A 23 4.540 -12.844 0.676 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.753 -10.457 0.290 1.00 0.00 H new ATOM 0 HD3 PRO A 23 5.195 -11.397 -1.080 1.00 0.00 H new ATOM 393 N PRO A 24 2.592 -8.811 1.833 1.00 0.00 N ATOM 394 CA PRO A 24 1.959 -7.956 2.855 1.00 0.00 C ATOM 395 C PRO A 24 1.664 -6.566 2.279 1.00 0.00 C ATOM 396 O PRO A 24 1.010 -5.758 2.902 1.00 0.00 O ATOM 397 CB PRO A 24 3.007 -7.871 3.959 1.00 0.00 C ATOM 398 CG PRO A 24 4.325 -8.126 3.288 1.00 0.00 C ATOM 399 CD PRO A 24 4.056 -8.803 1.961 1.00 0.00 C ATOM 0 HA PRO A 24 1.007 -8.350 3.210 1.00 0.00 H new ATOM 0 HB2 PRO A 24 2.994 -6.891 4.437 1.00 0.00 H new ATOM 0 HB3 PRO A 24 2.815 -8.608 4.739 1.00 0.00 H new ATOM 0 HG2 PRO A 24 4.861 -7.190 3.135 1.00 0.00 H new ATOM 0 HG3 PRO A 24 4.956 -8.756 3.915 1.00 0.00 H new ATOM 0 HD2 PRO A 24 4.522 -8.260 1.139 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.460 -9.815 1.944 1.00 0.00 H new ATOM 407 N ALA A 25 2.147 -6.272 1.100 1.00 0.00 N ATOM 408 CA ALA A 25 1.890 -4.927 0.513 1.00 0.00 C ATOM 409 C ALA A 25 0.824 -5.017 -0.569 1.00 0.00 C ATOM 410 O ALA A 25 -0.014 -4.150 -0.698 1.00 0.00 O ATOM 411 CB ALA A 25 3.218 -4.486 -0.098 1.00 0.00 C ATOM 0 H ALA A 25 2.705 -6.902 0.523 1.00 0.00 H new ATOM 0 HA ALA A 25 1.532 -4.222 1.264 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.101 -3.501 -0.549 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.980 -4.441 0.681 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.522 -5.201 -0.862 1.00 0.00 H new ATOM 417 N ALA A 26 0.856 -6.055 -1.354 1.00 0.00 N ATOM 418 CA ALA A 26 -0.152 -6.206 -2.442 1.00 0.00 C ATOM 419 C ALA A 26 -1.567 -5.946 -1.919 1.00 0.00 C ATOM 420 O ALA A 26 -2.299 -5.168 -2.496 1.00 0.00 O ATOM 421 CB ALA A 26 -0.027 -7.649 -2.928 1.00 0.00 C ATOM 0 H ALA A 26 1.539 -6.810 -1.290 1.00 0.00 H new ATOM 0 HA ALA A 26 0.025 -5.489 -3.244 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.743 -7.826 -3.730 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.983 -7.822 -3.299 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.232 -8.330 -2.102 1.00 0.00 H new ATOM 427 N PRO A 27 -1.924 -6.602 -0.843 1.00 0.00 N ATOM 428 CA PRO A 27 -3.278 -6.412 -0.276 1.00 0.00 C ATOM 429 C PRO A 27 -3.425 -4.993 0.255 1.00 0.00 C ATOM 430 O PRO A 27 -4.495 -4.420 0.238 1.00 0.00 O ATOM 431 CB PRO A 27 -3.357 -7.447 0.845 1.00 0.00 C ATOM 432 CG PRO A 27 -1.934 -7.715 1.212 1.00 0.00 C ATOM 433 CD PRO A 27 -1.133 -7.555 -0.055 1.00 0.00 C ATOM 0 HA PRO A 27 -4.077 -6.544 -1.005 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -3.921 -7.067 1.697 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -3.858 -8.356 0.511 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -1.592 -7.019 1.978 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -1.820 -8.719 1.620 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.132 -7.174 0.148 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.013 -8.505 -0.576 1.00 0.00 H new ATOM 441 N LEU A 28 -2.360 -4.407 0.710 1.00 0.00 N ATOM 442 CA LEU A 28 -2.463 -3.019 1.208 1.00 0.00 C ATOM 443 C LEU A 28 -2.681 -2.111 0.010 1.00 0.00 C ATOM 444 O LEU A 28 -3.551 -1.261 0.014 1.00 0.00 O ATOM 445 CB LEU A 28 -1.130 -2.715 1.894 1.00 0.00 C ATOM 446 CG LEU A 28 -1.246 -1.406 2.680 1.00 0.00 C ATOM 447 CD1 LEU A 28 -0.387 -1.487 3.944 1.00 0.00 C ATOM 448 CD2 LEU A 28 -0.763 -0.240 1.810 1.00 0.00 C ATOM 0 H LEU A 28 -1.431 -4.826 0.758 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.286 -2.872 1.907 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.859 -3.531 2.564 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.336 -2.636 1.151 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.287 -1.245 2.959 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.471 -0.554 4.502 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.731 -2.314 4.566 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.654 -1.651 3.666 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.846 0.691 2.371 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.277 -0.403 1.529 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.376 -0.178 0.911 1.00 0.00 H new ATOM 460 N ALA A 29 -1.927 -2.310 -1.035 1.00 0.00 N ATOM 461 CA ALA A 29 -2.134 -1.482 -2.248 1.00 0.00 C ATOM 462 C ALA A 29 -3.576 -1.682 -2.677 1.00 0.00 C ATOM 463 O ALA A 29 -4.238 -0.780 -3.143 1.00 0.00 O ATOM 464 CB ALA A 29 -1.178 -2.035 -3.306 1.00 0.00 C ATOM 0 H ALA A 29 -1.183 -3.005 -1.099 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.947 -0.420 -2.090 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.285 -1.463 -4.228 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -0.152 -1.956 -2.946 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.415 -3.081 -3.499 1.00 0.00 H new ATOM 470 N HIS A 30 -4.066 -2.873 -2.489 1.00 0.00 N ATOM 471 CA HIS A 30 -5.472 -3.172 -2.841 1.00 0.00 C ATOM 472 C HIS A 30 -6.382 -2.187 -2.126 1.00 0.00 C ATOM 473 O HIS A 30 -7.228 -1.554 -2.722 1.00 0.00 O ATOM 474 CB HIS A 30 -5.717 -4.579 -2.306 1.00 0.00 C ATOM 475 CG HIS A 30 -6.581 -5.337 -3.273 1.00 0.00 C ATOM 476 ND1 HIS A 30 -6.052 -6.036 -4.347 1.00 0.00 N ATOM 477 CD2 HIS A 30 -7.942 -5.508 -3.348 1.00 0.00 C ATOM 478 CE1 HIS A 30 -7.080 -6.589 -5.016 1.00 0.00 C ATOM 479 NE2 HIS A 30 -8.255 -6.299 -4.448 1.00 0.00 N ATOM 0 H HIS A 30 -3.543 -3.659 -2.102 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.665 -3.099 -3.911 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -4.768 -5.097 -2.166 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.201 -4.530 -1.330 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -8.660 -5.091 -2.657 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -6.969 -7.194 -5.904 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -9.182 -6.594 -4.755 1.00 0.00 H new ATOM 487 N ALA A 31 -6.214 -2.050 -0.843 1.00 0.00 N ATOM 488 CA ALA A 31 -7.070 -1.100 -0.089 1.00 0.00 C ATOM 489 C ALA A 31 -6.725 0.321 -0.505 1.00 0.00 C ATOM 490 O ALA A 31 -7.586 1.163 -0.641 1.00 0.00 O ATOM 491 CB ALA A 31 -6.731 -1.316 1.384 1.00 0.00 C ATOM 0 H ALA A 31 -5.523 -2.553 -0.286 1.00 0.00 H new ATOM 0 HA ALA A 31 -8.132 -1.259 -0.279 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -7.330 -0.643 1.998 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -6.947 -2.348 1.660 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.673 -1.111 1.548 1.00 0.00 H new ATOM 497 N ILE A 32 -5.470 0.589 -0.707 1.00 0.00 N ATOM 498 CA ILE A 32 -5.061 1.957 -1.115 1.00 0.00 C ATOM 499 C ILE A 32 -5.735 2.326 -2.438 1.00 0.00 C ATOM 500 O ILE A 32 -6.014 3.478 -2.700 1.00 0.00 O ATOM 501 CB ILE A 32 -3.535 1.885 -1.264 1.00 0.00 C ATOM 502 CG1 ILE A 32 -2.882 2.865 -0.289 1.00 0.00 C ATOM 503 CG2 ILE A 32 -3.123 2.250 -2.691 1.00 0.00 C ATOM 504 CD1 ILE A 32 -2.464 4.127 -1.047 1.00 0.00 C ATOM 0 H ILE A 32 -4.708 -0.081 -0.607 1.00 0.00 H new ATOM 0 HA ILE A 32 -5.353 2.720 -0.394 1.00 0.00 H new ATOM 0 HB ILE A 32 -3.208 0.868 -1.046 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -3.579 3.120 0.510 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.013 2.404 0.181 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -2.038 2.195 -2.782 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -3.582 1.553 -3.392 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -3.455 3.263 -2.918 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.998 4.829 -0.356 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.753 3.863 -1.830 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -3.343 4.590 -1.496 1.00 0.00 H new ATOM 516 N GLY A 33 -5.997 1.368 -3.279 1.00 0.00 N ATOM 517 CA GLY A 33 -6.647 1.690 -4.574 1.00 0.00 C ATOM 518 C GLY A 33 -8.093 1.204 -4.549 1.00 0.00 C ATOM 519 O GLY A 33 -8.623 0.778 -5.556 1.00 0.00 O ATOM 0 H GLY A 33 -5.790 0.381 -3.126 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -6.616 2.765 -4.752 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.106 1.216 -5.393 1.00 0.00 H new ATOM 523 N GLU A 34 -8.731 1.267 -3.407 1.00 0.00 N ATOM 524 CA GLU A 34 -10.149 0.813 -3.300 1.00 0.00 C ATOM 525 C GLU A 34 -10.361 -0.491 -4.069 1.00 0.00 C ATOM 526 O GLU A 34 -11.368 -0.679 -4.711 1.00 0.00 O ATOM 527 CB GLU A 34 -10.980 1.931 -3.925 1.00 0.00 C ATOM 528 CG GLU A 34 -10.421 3.290 -3.503 1.00 0.00 C ATOM 529 CD GLU A 34 -11.552 4.320 -3.526 1.00 0.00 C ATOM 530 OE1 GLU A 34 -11.356 5.371 -4.115 1.00 0.00 O ATOM 531 OE2 GLU A 34 -12.593 4.042 -2.951 1.00 0.00 O ATOM 0 H GLU A 34 -8.326 1.616 -2.539 1.00 0.00 H new ATOM 0 HA GLU A 34 -10.430 0.620 -2.265 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -10.966 1.843 -5.011 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -12.020 1.842 -3.612 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -9.989 3.226 -2.504 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -9.620 3.594 -4.177 1.00 0.00 H new ATOM 539 N GLY A 35 -9.431 -1.394 -4.018 1.00 0.00 N ATOM 540 CA GLY A 35 -9.616 -2.666 -4.757 1.00 0.00 C ATOM 541 C GLY A 35 -10.827 -3.390 -4.186 1.00 0.00 C ATOM 542 O GLY A 35 -11.735 -3.762 -4.901 1.00 0.00 O ATOM 0 H GLY A 35 -8.556 -1.309 -3.501 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -9.760 -2.468 -5.819 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -8.726 -3.289 -4.666 1.00 0.00 H new ATOM 546 N VAL A 36 -10.856 -3.584 -2.899 1.00 0.00 N ATOM 547 CA VAL A 36 -12.024 -4.273 -2.296 1.00 0.00 C ATOM 548 C VAL A 36 -13.277 -3.460 -2.601 1.00 0.00 C ATOM 549 O VAL A 36 -14.305 -3.995 -2.958 1.00 0.00 O ATOM 550 CB VAL A 36 -11.752 -4.313 -0.787 1.00 0.00 C ATOM 551 CG1 VAL A 36 -12.712 -5.300 -0.118 1.00 0.00 C ATOM 552 CG2 VAL A 36 -10.311 -4.766 -0.530 1.00 0.00 C ATOM 0 H VAL A 36 -10.128 -3.298 -2.245 1.00 0.00 H new ATOM 0 HA VAL A 36 -12.172 -5.280 -2.687 1.00 0.00 H new ATOM 0 HB VAL A 36 -11.900 -3.315 -0.373 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -12.517 -5.327 0.954 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -13.740 -4.982 -0.292 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -12.563 -6.294 -0.539 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -10.124 -4.792 0.543 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -10.162 -5.761 -0.949 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -9.620 -4.067 -1.002 1.00 0.00 H new ATOM 562 N ASP A 37 -13.184 -2.169 -2.475 1.00 0.00 N ATOM 563 CA ASP A 37 -14.359 -1.306 -2.769 1.00 0.00 C ATOM 564 C ASP A 37 -14.800 -1.534 -4.205 1.00 0.00 C ATOM 565 O ASP A 37 -15.963 -1.727 -4.490 1.00 0.00 O ATOM 566 CB ASP A 37 -13.868 0.128 -2.600 1.00 0.00 C ATOM 567 CG ASP A 37 -14.803 1.069 -3.361 1.00 0.00 C ATOM 568 OD1 ASP A 37 -15.976 1.102 -3.025 1.00 0.00 O ATOM 569 OD2 ASP A 37 -14.328 1.746 -4.256 1.00 0.00 O ATOM 0 H ASP A 37 -12.343 -1.672 -2.180 1.00 0.00 H new ATOM 0 HA ASP A 37 -15.204 -1.522 -2.115 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -13.844 0.395 -1.544 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -12.850 0.224 -2.977 1.00 0.00 H new ATOM 575 N TYR A 38 -13.870 -1.530 -5.112 1.00 0.00 N ATOM 576 CA TYR A 38 -14.228 -1.757 -6.535 1.00 0.00 C ATOM 577 C TYR A 38 -14.847 -3.137 -6.678 1.00 0.00 C ATOM 578 O TYR A 38 -15.832 -3.324 -7.364 1.00 0.00 O ATOM 579 CB TYR A 38 -12.910 -1.678 -7.307 1.00 0.00 C ATOM 580 CG TYR A 38 -13.158 -2.024 -8.755 1.00 0.00 C ATOM 581 CD1 TYR A 38 -13.971 -1.200 -9.541 1.00 0.00 C ATOM 582 CD2 TYR A 38 -12.576 -3.170 -9.311 1.00 0.00 C ATOM 583 CE1 TYR A 38 -14.202 -1.519 -10.882 1.00 0.00 C ATOM 584 CE2 TYR A 38 -12.808 -3.490 -10.652 1.00 0.00 C ATOM 585 CZ TYR A 38 -13.621 -2.665 -11.438 1.00 0.00 C ATOM 586 OH TYR A 38 -13.848 -2.981 -12.763 1.00 0.00 O ATOM 0 H TYR A 38 -12.878 -1.380 -4.930 1.00 0.00 H new ATOM 0 HA TYR A 38 -14.948 -1.028 -6.907 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -12.488 -0.676 -7.228 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -12.182 -2.365 -6.877 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -14.420 -0.317 -9.111 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -11.948 -3.806 -8.704 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -14.828 -0.882 -11.489 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -12.360 -4.374 -11.082 1.00 0.00 H new ATOM 0 HH TYR A 38 -13.370 -3.806 -12.989 1.00 0.00 H new ATOM 596 N LEU A 39 -14.279 -4.111 -6.029 1.00 0.00 N ATOM 597 CA LEU A 39 -14.840 -5.484 -6.120 1.00 0.00 C ATOM 598 C LEU A 39 -16.232 -5.506 -5.500 1.00 0.00 C ATOM 599 O LEU A 39 -17.099 -6.240 -5.925 1.00 0.00 O ATOM 600 CB LEU A 39 -13.888 -6.376 -5.323 1.00 0.00 C ATOM 601 CG LEU A 39 -12.954 -7.118 -6.284 1.00 0.00 C ATOM 602 CD1 LEU A 39 -11.687 -6.291 -6.515 1.00 0.00 C ATOM 603 CD2 LEU A 39 -12.573 -8.473 -5.682 1.00 0.00 C ATOM 0 H LEU A 39 -13.452 -4.016 -5.440 1.00 0.00 H new ATOM 0 HA LEU A 39 -14.931 -5.824 -7.152 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -13.305 -5.773 -4.627 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -14.456 -7.091 -4.727 1.00 0.00 H new ATOM 0 HG LEU A 39 -13.465 -7.271 -7.235 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -11.025 -6.822 -7.199 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -11.956 -5.326 -6.946 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -11.176 -6.134 -5.565 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -11.908 -9.001 -6.366 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -12.066 -8.318 -4.730 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -13.473 -9.066 -5.521 1.00 0.00 H new ATOM 615 N LEU A 40 -16.451 -4.708 -4.494 1.00 0.00 N ATOM 616 CA LEU A 40 -17.790 -4.684 -3.852 1.00 0.00 C ATOM 617 C LEU A 40 -18.819 -4.183 -4.855 1.00 0.00 C ATOM 618 O LEU A 40 -19.951 -4.621 -4.871 1.00 0.00 O ATOM 619 CB LEU A 40 -17.671 -3.708 -2.681 1.00 0.00 C ATOM 620 CG LEU A 40 -17.782 -4.474 -1.359 1.00 0.00 C ATOM 621 CD1 LEU A 40 -19.178 -5.090 -1.240 1.00 0.00 C ATOM 622 CD2 LEU A 40 -16.731 -5.588 -1.321 1.00 0.00 C ATOM 0 H LEU A 40 -15.762 -4.073 -4.090 1.00 0.00 H new ATOM 0 HA LEU A 40 -18.105 -5.671 -3.514 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -16.718 -3.182 -2.729 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -18.455 -2.953 -2.742 1.00 0.00 H new ATOM 0 HG LEU A 40 -17.614 -3.787 -0.529 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -19.256 -5.635 -0.299 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -19.928 -4.299 -1.265 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -19.345 -5.775 -2.071 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -16.811 -6.132 -0.380 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -16.897 -6.274 -2.152 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -15.735 -5.152 -1.404 1.00 0.00 H new ATOM 634 N GLY A 41 -18.440 -3.262 -5.686 1.00 0.00 N ATOM 635 CA GLY A 41 -19.400 -2.733 -6.682 1.00 0.00 C ATOM 636 C GLY A 41 -19.708 -1.281 -6.341 1.00 0.00 C ATOM 637 O GLY A 41 -20.533 -0.994 -5.495 1.00 0.00 O ATOM 0 H GLY A 41 -17.506 -2.852 -5.719 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -18.981 -2.805 -7.686 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -20.315 -3.325 -6.676 1.00 0.00 H new ATOM 641 N ASP A 42 -19.053 -0.360 -6.990 1.00 0.00 N ATOM 642 CA ASP A 42 -19.309 1.079 -6.701 1.00 0.00 C ATOM 643 C ASP A 42 -20.615 1.507 -7.351 1.00 0.00 C ATOM 644 O ASP A 42 -20.638 2.388 -8.188 1.00 0.00 O ATOM 645 CB ASP A 42 -18.147 1.842 -7.336 1.00 0.00 C ATOM 646 CG ASP A 42 -16.981 1.899 -6.350 1.00 0.00 C ATOM 647 OD1 ASP A 42 -15.946 1.323 -6.657 1.00 0.00 O ATOM 648 OD2 ASP A 42 -17.140 2.519 -5.312 1.00 0.00 O ATOM 0 H ASP A 42 -18.351 -0.541 -7.708 1.00 0.00 H new ATOM 0 HA ASP A 42 -19.384 1.270 -5.631 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -17.835 1.351 -8.258 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -18.462 2.851 -7.603 1.00 0.00 H new ATOM 654 N GLU A 43 -21.701 0.894 -6.987 1.00 0.00 N ATOM 655 CA GLU A 43 -23.003 1.267 -7.596 1.00 0.00 C ATOM 656 C GLU A 43 -24.042 1.465 -6.499 1.00 0.00 C ATOM 657 O GLU A 43 -23.716 1.583 -5.335 1.00 0.00 O ATOM 658 CB GLU A 43 -23.382 0.082 -8.486 1.00 0.00 C ATOM 659 CG GLU A 43 -22.136 -0.747 -8.801 1.00 0.00 C ATOM 660 CD GLU A 43 -22.480 -1.760 -9.890 1.00 0.00 C ATOM 661 OE1 GLU A 43 -23.633 -1.797 -10.285 1.00 0.00 O ATOM 662 OE2 GLU A 43 -21.589 -2.479 -10.308 1.00 0.00 O ATOM 0 H GLU A 43 -21.744 0.149 -6.292 1.00 0.00 H new ATOM 0 HA GLU A 43 -22.948 2.196 -8.164 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -24.126 -0.538 -7.985 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -23.836 0.440 -9.410 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -21.325 -0.098 -9.132 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -21.788 -1.260 -7.905 1.00 0.00 H new ATOM 670 N ALA A 44 -25.294 1.490 -6.854 1.00 0.00 N ATOM 671 CA ALA A 44 -26.352 1.668 -5.826 1.00 0.00 C ATOM 672 C ALA A 44 -27.582 0.880 -6.241 1.00 0.00 C ATOM 673 O ALA A 44 -27.638 0.338 -7.324 1.00 0.00 O ATOM 674 CB ALA A 44 -26.669 3.163 -5.806 1.00 0.00 C ATOM 0 H ALA A 44 -25.630 1.395 -7.812 1.00 0.00 H new ATOM 0 HA ALA A 44 -26.037 1.318 -4.843 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -27.444 3.361 -5.066 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -25.770 3.722 -5.548 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -27.019 3.474 -6.790 1.00 0.00 H new ATOM 680 N GLN A 45 -28.571 0.819 -5.401 1.00 0.00 N ATOM 681 CA GLN A 45 -29.803 0.070 -5.763 1.00 0.00 C ATOM 682 C GLN A 45 -30.950 1.051 -5.966 1.00 0.00 C ATOM 683 O GLN A 45 -31.745 0.911 -6.872 1.00 0.00 O ATOM 684 CB GLN A 45 -30.087 -0.844 -4.574 1.00 0.00 C ATOM 685 CG GLN A 45 -28.776 -1.427 -4.050 1.00 0.00 C ATOM 686 CD GLN A 45 -29.019 -2.856 -3.572 1.00 0.00 C ATOM 687 OE1 GLN A 45 -28.846 -3.157 -2.409 1.00 0.00 O ATOM 688 NE2 GLN A 45 -29.425 -3.756 -4.426 1.00 0.00 N ATOM 0 H GLN A 45 -28.581 1.255 -4.479 1.00 0.00 H new ATOM 0 HA GLN A 45 -29.688 -0.500 -6.685 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -30.589 -0.285 -3.785 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -30.760 -1.648 -4.873 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -28.020 -1.417 -4.835 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -28.394 -0.817 -3.232 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -29.570 -3.503 -5.403 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -29.597 -4.712 -4.116 1.00 0.00 H new ATOM 697 N ALA A 46 -31.033 2.043 -5.129 1.00 0.00 N ATOM 698 CA ALA A 46 -32.112 3.051 -5.256 1.00 0.00 C ATOM 699 C ALA A 46 -31.685 4.295 -4.500 1.00 0.00 C ATOM 700 O ALA A 46 -30.592 4.273 -3.960 1.00 0.00 O ATOM 701 CB ALA A 46 -33.344 2.434 -4.598 1.00 0.00 C ATOM 702 OXT ALA A 46 -32.456 5.235 -4.459 1.00 0.00 O ATOM 0 H ALA A 46 -30.390 2.199 -4.353 1.00 0.00 H new ATOM 0 HA ALA A 46 -32.319 3.321 -6.292 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -34.178 3.133 -4.660 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -33.607 1.509 -5.112 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -33.128 2.218 -3.552 1.00 0.00 H new TER 708 ALA A 46