USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 348 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 GLN : amide:sc= -0.461 X(o=-0.46,f=0) USER MOD Single : A 1 GLN N :NH3+ -163:sc= 0 (180deg=-0.213) USER MOD Single : A 3 LYS NZ :NH3+ -171:sc= 0.0601 (180deg=0.0374) USER MOD Single : A 10 LYS NZ :NH3+ -141:sc= -0.293 (180deg=-1.96!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -0.0656 K(o=-0.066,f=-0.58) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot -20:sc= -2.95! USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -2.65 (180deg=-2.65) USER MOD Single : A 29 ASN : amide:sc= -1.24 K(o=-1.2,f=-0.13) USER MOD Single : A 31 ASN : amide:sc= -0.13 K(o=-0.13,f=-0.78) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 SER OG : rot 86:sc= 1.11 USER MOD Single : A 40 GLN : amide:sc= -0.486 K(o=-0.49,f=-3.2) USER MOD Single : A 41 ASN : amide:sc= -0.215 X(o=-0.22,f=-0.65) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 31.269 -6.222 -11.672 1.00 0.00 N ATOM 2 CA GLN A 1 32.096 -5.028 -11.757 1.00 0.00 C ATOM 3 C GLN A 1 32.428 -4.503 -10.353 1.00 0.00 C ATOM 4 O GLN A 1 33.572 -4.223 -10.017 1.00 0.00 O ATOM 5 CB GLN A 1 31.409 -3.909 -12.567 1.00 0.00 C ATOM 6 CG GLN A 1 32.406 -3.055 -13.377 1.00 0.00 C ATOM 7 CD GLN A 1 32.444 -3.455 -14.860 1.00 0.00 C ATOM 8 OE1 GLN A 1 32.510 -2.617 -15.754 1.00 0.00 O ATOM 9 NE2 GLN A 1 32.366 -4.780 -15.068 1.00 0.00 N ATOM 0 H1 GLN A 1 31.290 -6.725 -12.582 1.00 0.00 H new ATOM 0 H2 GLN A 1 31.635 -6.845 -10.924 1.00 0.00 H new ATOM 0 H3 GLN A 1 30.290 -5.951 -11.449 1.00 0.00 H new ATOM 0 HA GLN A 1 33.014 -5.312 -12.272 1.00 0.00 H new ATOM 0 HB2 GLN A 1 30.683 -4.354 -13.247 1.00 0.00 H new ATOM 0 HB3 GLN A 1 30.854 -3.263 -11.886 1.00 0.00 H new ATOM 0 HG2 GLN A 1 32.132 -2.003 -13.293 1.00 0.00 H new ATOM 0 HG3 GLN A 1 33.403 -3.160 -12.949 1.00 0.00 H new ATOM 0 HE21 GLN A 1 32.314 -5.419 -14.274 1.00 0.00 H new ATOM 0 HE22 GLN A 1 32.359 -5.147 -16.020 1.00 0.00 H new ATOM 20 N GLU A 2 31.321 -4.403 -9.589 1.00 0.00 N ATOM 21 CA GLU A 2 31.272 -3.995 -8.194 1.00 0.00 C ATOM 22 C GLU A 2 31.200 -2.471 -8.010 1.00 0.00 C ATOM 23 O GLU A 2 31.241 -1.992 -6.887 1.00 0.00 O ATOM 24 CB GLU A 2 32.401 -4.640 -7.373 1.00 0.00 C ATOM 25 CG GLU A 2 32.113 -4.703 -5.870 1.00 0.00 C ATOM 26 CD GLU A 2 30.749 -5.350 -5.549 1.00 0.00 C ATOM 27 OE1 GLU A 2 30.642 -6.578 -5.658 1.00 0.00 O ATOM 28 OE2 GLU A 2 29.822 -4.636 -5.190 1.00 0.00 O ATOM 0 H GLU A 2 30.396 -4.619 -9.960 1.00 0.00 H new ATOM 0 HA GLU A 2 30.332 -4.375 -7.795 1.00 0.00 H new ATOM 0 HB2 GLU A 2 32.575 -5.650 -7.743 1.00 0.00 H new ATOM 0 HB3 GLU A 2 33.321 -4.079 -7.534 1.00 0.00 H new ATOM 0 HG2 GLU A 2 32.903 -5.269 -5.377 1.00 0.00 H new ATOM 0 HG3 GLU A 2 32.138 -3.694 -5.457 1.00 0.00 H new ATOM 35 N LYS A 3 31.071 -1.754 -9.151 1.00 0.00 N ATOM 36 CA LYS A 3 31.028 -0.290 -9.192 1.00 0.00 C ATOM 37 C LYS A 3 29.890 0.334 -8.353 1.00 0.00 C ATOM 38 O LYS A 3 29.940 1.508 -8.009 1.00 0.00 O ATOM 39 CB LYS A 3 31.004 0.193 -10.643 1.00 0.00 C ATOM 40 CG LYS A 3 29.807 -0.350 -11.427 1.00 0.00 C ATOM 41 CD LYS A 3 29.684 0.240 -12.839 1.00 0.00 C ATOM 42 CE LYS A 3 28.271 0.767 -13.100 1.00 0.00 C ATOM 43 NZ LYS A 3 27.285 -0.307 -13.101 1.00 0.00 N ATOM 0 H LYS A 3 30.994 -2.187 -10.071 1.00 0.00 H new ATOM 0 HA LYS A 3 31.942 0.064 -8.714 1.00 0.00 H new ATOM 0 HB2 LYS A 3 30.979 1.283 -10.658 1.00 0.00 H new ATOM 0 HB3 LYS A 3 31.926 -0.112 -11.138 1.00 0.00 H new ATOM 0 HG2 LYS A 3 29.892 -1.434 -11.501 1.00 0.00 H new ATOM 0 HG3 LYS A 3 28.893 -0.139 -10.872 1.00 0.00 H new ATOM 0 HD2 LYS A 3 30.405 1.049 -12.962 1.00 0.00 H new ATOM 0 HD3 LYS A 3 29.932 -0.523 -13.577 1.00 0.00 H new ATOM 0 HE2 LYS A 3 28.010 1.500 -12.337 1.00 0.00 H new ATOM 0 HE3 LYS A 3 28.247 1.284 -14.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 26.370 0.062 -13.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 27.600 -1.067 -13.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 27.180 -0.683 -12.137 1.00 0.00 H new ATOM 57 N GLU A 4 28.893 -0.514 -8.037 1.00 0.00 N ATOM 58 CA GLU A 4 27.758 -0.122 -7.205 1.00 0.00 C ATOM 59 C GLU A 4 28.189 0.152 -5.762 1.00 0.00 C ATOM 60 O GLU A 4 27.764 1.117 -5.139 1.00 0.00 O ATOM 61 CB GLU A 4 26.727 -1.264 -7.195 1.00 0.00 C ATOM 62 CG GLU A 4 25.523 -0.979 -8.097 1.00 0.00 C ATOM 63 CD GLU A 4 25.738 -1.349 -9.578 1.00 0.00 C ATOM 64 OE1 GLU A 4 26.882 -1.449 -10.021 1.00 0.00 O ATOM 65 OE2 GLU A 4 24.746 -1.542 -10.277 1.00 0.00 O ATOM 0 H GLU A 4 28.859 -1.483 -8.353 1.00 0.00 H new ATOM 0 HA GLU A 4 27.332 0.791 -7.622 1.00 0.00 H new ATOM 0 HB2 GLU A 4 27.209 -2.186 -7.519 1.00 0.00 H new ATOM 0 HB3 GLU A 4 26.381 -1.427 -6.174 1.00 0.00 H new ATOM 0 HG2 GLU A 4 24.662 -1.530 -7.718 1.00 0.00 H new ATOM 0 HG3 GLU A 4 25.278 0.081 -8.031 1.00 0.00 H new ATOM 72 N ALA A 5 29.050 -0.759 -5.272 1.00 0.00 N ATOM 73 CA ALA A 5 29.576 -0.544 -3.940 1.00 0.00 C ATOM 74 C ALA A 5 30.622 0.575 -3.951 1.00 0.00 C ATOM 75 O ALA A 5 30.897 1.129 -2.906 1.00 0.00 O ATOM 76 CB ALA A 5 30.154 -1.829 -3.355 1.00 0.00 C ATOM 0 H ALA A 5 29.373 -1.598 -5.754 1.00 0.00 H new ATOM 0 HA ALA A 5 28.751 -0.237 -3.298 1.00 0.00 H new ATOM 0 HB1 ALA A 5 30.540 -1.632 -2.355 1.00 0.00 H new ATOM 0 HB2 ALA A 5 29.373 -2.587 -3.300 1.00 0.00 H new ATOM 0 HB3 ALA A 5 30.963 -2.187 -3.992 1.00 0.00 H new ATOM 82 N ILE A 6 31.188 0.905 -5.133 1.00 0.00 N ATOM 83 CA ILE A 6 32.285 1.881 -5.130 1.00 0.00 C ATOM 84 C ILE A 6 31.776 3.287 -4.788 1.00 0.00 C ATOM 85 O ILE A 6 32.389 3.981 -4.004 1.00 0.00 O ATOM 86 CB ILE A 6 33.129 1.855 -6.412 1.00 0.00 C ATOM 87 CG1 ILE A 6 33.524 0.425 -6.773 1.00 0.00 C ATOM 88 CG2 ILE A 6 34.410 2.697 -6.279 1.00 0.00 C ATOM 89 CD1 ILE A 6 34.305 0.363 -8.093 1.00 0.00 C ATOM 0 H ILE A 6 30.921 0.534 -6.045 1.00 0.00 H new ATOM 0 HA ILE A 6 32.968 1.578 -4.337 1.00 0.00 H new ATOM 0 HB ILE A 6 32.507 2.283 -7.199 1.00 0.00 H new ATOM 0 HG12 ILE A 6 34.131 0.003 -5.972 1.00 0.00 H new ATOM 0 HG13 ILE A 6 32.628 -0.190 -6.852 1.00 0.00 H new ATOM 0 HG21 ILE A 6 34.975 2.649 -7.210 1.00 0.00 H new ATOM 0 HG22 ILE A 6 34.144 3.733 -6.069 1.00 0.00 H new ATOM 0 HG23 ILE A 6 35.019 2.306 -5.464 1.00 0.00 H new ATOM 0 HD11 ILE A 6 34.567 -0.672 -8.313 1.00 0.00 H new ATOM 0 HD12 ILE A 6 33.689 0.761 -8.899 1.00 0.00 H new ATOM 0 HD13 ILE A 6 35.215 0.956 -8.006 1.00 0.00 H new ATOM 101 N GLU A 7 30.620 3.651 -5.370 1.00 0.00 N ATOM 102 CA GLU A 7 30.024 4.944 -5.034 1.00 0.00 C ATOM 103 C GLU A 7 29.487 4.989 -3.588 1.00 0.00 C ATOM 104 O GLU A 7 29.269 6.063 -3.046 1.00 0.00 O ATOM 105 CB GLU A 7 28.915 5.264 -6.047 1.00 0.00 C ATOM 106 CG GLU A 7 27.782 4.224 -6.063 1.00 0.00 C ATOM 107 CD GLU A 7 26.759 4.468 -7.191 1.00 0.00 C ATOM 108 OE1 GLU A 7 27.172 4.710 -8.323 1.00 0.00 O ATOM 109 OE2 GLU A 7 25.557 4.404 -6.925 1.00 0.00 O ATOM 0 H GLU A 7 30.102 3.091 -6.047 1.00 0.00 H new ATOM 0 HA GLU A 7 30.803 5.704 -5.090 1.00 0.00 H new ATOM 0 HB2 GLU A 7 28.495 6.244 -5.818 1.00 0.00 H new ATOM 0 HB3 GLU A 7 29.352 5.330 -7.044 1.00 0.00 H new ATOM 0 HG2 GLU A 7 28.211 3.229 -6.178 1.00 0.00 H new ATOM 0 HG3 GLU A 7 27.267 4.240 -5.102 1.00 0.00 H new ATOM 116 N ARG A 8 29.301 3.787 -3.003 1.00 0.00 N ATOM 117 CA ARG A 8 28.796 3.673 -1.638 1.00 0.00 C ATOM 118 C ARG A 8 29.932 3.861 -0.631 1.00 0.00 C ATOM 119 O ARG A 8 29.881 4.750 0.204 1.00 0.00 O ATOM 120 CB ARG A 8 28.102 2.307 -1.476 1.00 0.00 C ATOM 121 CG ARG A 8 26.712 2.414 -0.824 1.00 0.00 C ATOM 122 CD ARG A 8 25.631 1.613 -1.560 1.00 0.00 C ATOM 123 NE ARG A 8 25.162 0.496 -0.748 1.00 0.00 N ATOM 124 CZ ARG A 8 24.396 -0.486 -1.269 1.00 0.00 C ATOM 125 NH1 ARG A 8 24.078 -0.494 -2.561 1.00 0.00 N ATOM 126 NH2 ARG A 8 23.954 -1.457 -0.475 1.00 0.00 N ATOM 0 H ARG A 8 29.494 2.895 -3.458 1.00 0.00 H new ATOM 0 HA ARG A 8 28.066 4.458 -1.442 1.00 0.00 H new ATOM 0 HB2 ARG A 8 28.003 1.837 -2.455 1.00 0.00 H new ATOM 0 HB3 ARG A 8 28.732 1.655 -0.871 1.00 0.00 H new ATOM 0 HG2 ARG A 8 26.774 2.064 0.207 1.00 0.00 H new ATOM 0 HG3 ARG A 8 26.416 3.462 -0.788 1.00 0.00 H new ATOM 0 HD2 ARG A 8 24.793 2.266 -1.805 1.00 0.00 H new ATOM 0 HD3 ARG A 8 26.030 1.239 -2.503 1.00 0.00 H new ATOM 0 HE ARG A 8 25.419 0.456 0.238 1.00 0.00 H new ATOM 0 HH11 ARG A 8 24.414 0.249 -3.174 1.00 0.00 H new ATOM 0 HH12 ARG A 8 23.498 -1.243 -2.939 1.00 0.00 H new ATOM 0 HH21 ARG A 8 24.194 -1.454 0.516 1.00 0.00 H new ATOM 0 HH22 ARG A 8 23.374 -2.204 -0.857 1.00 0.00 H new ATOM 140 N LEU A 9 30.945 2.984 -0.804 1.00 0.00 N ATOM 141 CA LEU A 9 32.230 2.959 -0.114 1.00 0.00 C ATOM 142 C LEU A 9 32.840 4.392 -0.116 1.00 0.00 C ATOM 143 O LEU A 9 33.194 4.927 0.920 1.00 0.00 O ATOM 144 CB LEU A 9 33.126 1.904 -0.789 1.00 0.00 C ATOM 145 CG LEU A 9 32.583 0.454 -0.744 1.00 0.00 C ATOM 146 CD1 LEU A 9 33.135 -0.364 -1.918 1.00 0.00 C ATOM 147 CD2 LEU A 9 32.865 -0.271 0.567 1.00 0.00 C ATOM 0 H LEU A 9 30.869 2.225 -1.481 1.00 0.00 H new ATOM 0 HA LEU A 9 32.124 2.670 0.932 1.00 0.00 H new ATOM 0 HB2 LEU A 9 33.273 2.188 -1.831 1.00 0.00 H new ATOM 0 HB3 LEU A 9 34.106 1.923 -0.312 1.00 0.00 H new ATOM 0 HG LEU A 9 31.499 0.542 -0.823 1.00 0.00 H new ATOM 0 HD11 LEU A 9 32.743 -1.380 -1.870 1.00 0.00 H new ATOM 0 HD12 LEU A 9 32.832 0.098 -2.858 1.00 0.00 H new ATOM 0 HD13 LEU A 9 34.223 -0.392 -1.862 1.00 0.00 H new ATOM 0 HD21 LEU A 9 32.454 -1.279 0.521 1.00 0.00 H new ATOM 0 HD22 LEU A 9 33.942 -0.325 0.729 1.00 0.00 H new ATOM 0 HD23 LEU A 9 32.401 0.272 1.390 1.00 0.00 H new ATOM 159 N LYS A 10 32.878 4.998 -1.319 1.00 0.00 N ATOM 160 CA LYS A 10 33.377 6.374 -1.484 1.00 0.00 C ATOM 161 C LYS A 10 32.491 7.411 -0.763 1.00 0.00 C ATOM 162 O LYS A 10 32.984 8.396 -0.230 1.00 0.00 O ATOM 163 CB LYS A 10 33.403 6.739 -2.973 1.00 0.00 C ATOM 164 CG LYS A 10 34.435 5.953 -3.772 1.00 0.00 C ATOM 165 CD LYS A 10 34.191 6.048 -5.282 1.00 0.00 C ATOM 166 CE LYS A 10 34.664 7.374 -5.886 1.00 0.00 C ATOM 167 NZ LYS A 10 33.782 8.482 -5.563 1.00 0.00 N ATOM 0 H LYS A 10 32.570 4.557 -2.186 1.00 0.00 H new ATOM 0 HA LYS A 10 34.375 6.401 -1.048 1.00 0.00 H new ATOM 0 HB2 LYS A 10 32.415 6.565 -3.399 1.00 0.00 H new ATOM 0 HB3 LYS A 10 33.611 7.804 -3.075 1.00 0.00 H new ATOM 0 HG2 LYS A 10 35.432 6.328 -3.542 1.00 0.00 H new ATOM 0 HG3 LYS A 10 34.409 4.907 -3.466 1.00 0.00 H new ATOM 0 HD2 LYS A 10 34.705 5.225 -5.779 1.00 0.00 H new ATOM 0 HD3 LYS A 10 33.126 5.925 -5.480 1.00 0.00 H new ATOM 0 HE2 LYS A 10 35.668 7.596 -5.524 1.00 0.00 H new ATOM 0 HE3 LYS A 10 34.731 7.272 -6.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 33.689 9.105 -6.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 32.845 8.115 -5.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 34.179 9.021 -4.767 1.00 0.00 H new ATOM 181 N ALA A 11 31.169 7.138 -0.793 1.00 0.00 N ATOM 182 CA ALA A 11 30.192 8.055 -0.201 1.00 0.00 C ATOM 183 C ALA A 11 30.314 8.145 1.333 1.00 0.00 C ATOM 184 O ALA A 11 29.856 9.113 1.927 1.00 0.00 O ATOM 185 CB ALA A 11 28.762 7.653 -0.580 1.00 0.00 C ATOM 0 H ALA A 11 30.766 6.302 -1.216 1.00 0.00 H new ATOM 0 HA ALA A 11 30.414 9.041 -0.609 1.00 0.00 H new ATOM 0 HB1 ALA A 11 28.056 8.350 -0.128 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.652 7.678 -1.664 1.00 0.00 H new ATOM 0 HB3 ALA A 11 28.559 6.645 -0.218 1.00 0.00 H new ATOM 191 N LEU A 12 30.962 7.122 1.935 1.00 0.00 N ATOM 192 CA LEU A 12 31.218 7.143 3.372 1.00 0.00 C ATOM 193 C LEU A 12 32.394 8.103 3.734 1.00 0.00 C ATOM 194 O LEU A 12 32.769 8.194 4.896 1.00 0.00 O ATOM 195 CB LEU A 12 31.541 5.716 3.852 1.00 0.00 C ATOM 196 CG LEU A 12 30.393 4.676 3.896 1.00 0.00 C ATOM 197 CD1 LEU A 12 30.524 3.654 2.764 1.00 0.00 C ATOM 198 CD2 LEU A 12 30.413 3.893 5.212 1.00 0.00 C ATOM 0 H LEU A 12 31.306 6.293 1.451 1.00 0.00 H new ATOM 0 HA LEU A 12 30.323 7.513 3.872 1.00 0.00 H new ATOM 0 HB2 LEU A 12 32.325 5.318 3.207 1.00 0.00 H new ATOM 0 HB3 LEU A 12 31.961 5.790 4.855 1.00 0.00 H new ATOM 0 HG LEU A 12 29.464 5.238 3.795 1.00 0.00 H new ATOM 0 HD11 LEU A 12 29.704 2.939 2.823 1.00 0.00 H new ATOM 0 HD12 LEU A 12 30.489 4.168 1.804 1.00 0.00 H new ATOM 0 HD13 LEU A 12 31.473 3.126 2.858 1.00 0.00 H new ATOM 0 HD21 LEU A 12 29.597 3.170 5.218 1.00 0.00 H new ATOM 0 HD22 LEU A 12 31.364 3.369 5.309 1.00 0.00 H new ATOM 0 HD23 LEU A 12 30.292 4.583 6.048 1.00 0.00 H new ATOM 210 N GLY A 13 32.938 8.809 2.710 1.00 0.00 N ATOM 211 CA GLY A 13 33.983 9.819 2.906 1.00 0.00 C ATOM 212 C GLY A 13 35.377 9.309 2.514 1.00 0.00 C ATOM 213 O GLY A 13 36.385 9.803 3.008 1.00 0.00 O ATOM 0 H GLY A 13 32.660 8.688 1.736 1.00 0.00 H new ATOM 0 HA2 GLY A 13 33.744 10.703 2.315 1.00 0.00 H new ATOM 0 HA3 GLY A 13 33.994 10.128 3.951 1.00 0.00 H new ATOM 217 N PHE A 14 35.368 8.286 1.627 1.00 0.00 N ATOM 218 CA PHE A 14 36.587 7.571 1.248 1.00 0.00 C ATOM 219 C PHE A 14 36.953 7.972 -0.197 1.00 0.00 C ATOM 220 O PHE A 14 36.730 9.107 -0.602 1.00 0.00 O ATOM 221 CB PHE A 14 36.353 6.052 1.444 1.00 0.00 C ATOM 222 CG PHE A 14 35.820 5.701 2.816 1.00 0.00 C ATOM 223 CD1 PHE A 14 36.061 6.506 3.933 1.00 0.00 C ATOM 224 CD2 PHE A 14 35.013 4.579 2.970 1.00 0.00 C ATOM 225 CE1 PHE A 14 35.405 6.267 5.128 1.00 0.00 C ATOM 226 CE2 PHE A 14 34.358 4.336 4.168 1.00 0.00 C ATOM 227 CZ PHE A 14 34.527 5.206 5.236 1.00 0.00 C ATOM 0 H PHE A 14 34.524 7.945 1.166 1.00 0.00 H new ATOM 0 HA PHE A 14 37.438 7.835 1.875 1.00 0.00 H new ATOM 0 HB2 PHE A 14 35.652 5.699 0.688 1.00 0.00 H new ATOM 0 HB3 PHE A 14 37.292 5.523 1.280 1.00 0.00 H new ATOM 0 HD1 PHE A 14 36.765 7.322 3.863 1.00 0.00 H new ATOM 0 HD2 PHE A 14 34.895 3.889 2.147 1.00 0.00 H new ATOM 0 HE1 PHE A 14 35.580 6.911 5.977 1.00 0.00 H new ATOM 0 HE2 PHE A 14 33.718 3.472 4.270 1.00 0.00 H new ATOM 0 HZ PHE A 14 33.973 5.054 6.150 1.00 0.00 H new ATOM 237 N GLU A 15 37.526 6.997 -0.939 1.00 0.00 N ATOM 238 CA GLU A 15 38.019 7.231 -2.294 1.00 0.00 C ATOM 239 C GLU A 15 38.131 5.877 -2.996 1.00 0.00 C ATOM 240 O GLU A 15 38.537 4.897 -2.387 1.00 0.00 O ATOM 241 CB GLU A 15 39.406 7.906 -2.262 1.00 0.00 C ATOM 242 CG GLU A 15 39.709 8.720 -3.540 1.00 0.00 C ATOM 243 CD GLU A 15 39.501 10.248 -3.418 1.00 0.00 C ATOM 244 OE1 GLU A 15 39.233 10.741 -2.325 1.00 0.00 O ATOM 245 OE2 GLU A 15 39.621 10.936 -4.435 1.00 0.00 O ATOM 0 H GLU A 15 37.654 6.040 -0.610 1.00 0.00 H new ATOM 0 HA GLU A 15 37.331 7.890 -2.824 1.00 0.00 H new ATOM 0 HB2 GLU A 15 39.464 8.565 -1.396 1.00 0.00 H new ATOM 0 HB3 GLU A 15 40.173 7.142 -2.133 1.00 0.00 H new ATOM 0 HG2 GLU A 15 40.742 8.533 -3.833 1.00 0.00 H new ATOM 0 HG3 GLU A 15 39.077 8.348 -4.346 1.00 0.00 H new ATOM 252 N GLU A 16 37.765 5.890 -4.294 1.00 0.00 N ATOM 253 CA GLU A 16 37.704 4.719 -5.167 1.00 0.00 C ATOM 254 C GLU A 16 38.920 3.758 -5.053 1.00 0.00 C ATOM 255 O GLU A 16 38.795 2.569 -5.307 1.00 0.00 O ATOM 256 CB GLU A 16 37.522 5.215 -6.609 1.00 0.00 C ATOM 257 CG GLU A 16 37.617 4.121 -7.697 1.00 0.00 C ATOM 258 CD GLU A 16 39.033 4.085 -8.322 1.00 0.00 C ATOM 259 OE1 GLU A 16 39.323 4.924 -9.171 1.00 0.00 O ATOM 260 OE2 GLU A 16 39.833 3.221 -7.954 1.00 0.00 O ATOM 0 H GLU A 16 37.496 6.750 -4.772 1.00 0.00 H new ATOM 0 HA GLU A 16 36.858 4.112 -4.845 1.00 0.00 H new ATOM 0 HB2 GLU A 16 36.550 5.701 -6.689 1.00 0.00 H new ATOM 0 HB3 GLU A 16 38.276 5.975 -6.813 1.00 0.00 H new ATOM 0 HG2 GLU A 16 37.382 3.149 -7.263 1.00 0.00 H new ATOM 0 HG3 GLU A 16 36.877 4.310 -8.474 1.00 0.00 H new ATOM 267 N SER A 17 40.084 4.313 -4.673 1.00 0.00 N ATOM 268 CA SER A 17 41.286 3.500 -4.567 1.00 0.00 C ATOM 269 C SER A 17 41.304 2.703 -3.257 1.00 0.00 C ATOM 270 O SER A 17 41.516 1.500 -3.281 1.00 0.00 O ATOM 271 CB SER A 17 42.504 4.427 -4.644 1.00 0.00 C ATOM 272 OG SER A 17 43.094 4.429 -5.929 1.00 0.00 O ATOM 0 H SER A 17 40.208 5.299 -4.441 1.00 0.00 H new ATOM 0 HA SER A 17 41.308 2.780 -5.385 1.00 0.00 H new ATOM 0 HB2 SER A 17 42.203 5.442 -4.383 1.00 0.00 H new ATOM 0 HB3 SER A 17 43.244 4.114 -3.907 1.00 0.00 H new ATOM 0 HG SER A 17 43.865 5.034 -5.934 1.00 0.00 H new ATOM 278 N LEU A 18 41.073 3.419 -2.130 1.00 0.00 N ATOM 279 CA LEU A 18 41.032 2.729 -0.834 1.00 0.00 C ATOM 280 C LEU A 18 39.811 1.815 -0.736 1.00 0.00 C ATOM 281 O LEU A 18 39.795 0.887 0.067 1.00 0.00 O ATOM 282 CB LEU A 18 41.151 3.700 0.359 1.00 0.00 C ATOM 283 CG LEU A 18 39.888 4.432 0.877 1.00 0.00 C ATOM 284 CD1 LEU A 18 39.603 4.144 2.360 1.00 0.00 C ATOM 285 CD2 LEU A 18 40.028 5.946 0.722 1.00 0.00 C ATOM 0 H LEU A 18 40.920 4.427 -2.096 1.00 0.00 H new ATOM 0 HA LEU A 18 41.914 2.092 -0.777 1.00 0.00 H new ATOM 0 HB2 LEU A 18 41.570 3.140 1.195 1.00 0.00 H new ATOM 0 HB3 LEU A 18 41.882 4.462 0.088 1.00 0.00 H new ATOM 0 HG LEU A 18 39.063 4.054 0.273 1.00 0.00 H new ATOM 0 HD11 LEU A 18 38.707 4.682 2.670 1.00 0.00 H new ATOM 0 HD12 LEU A 18 39.450 3.074 2.500 1.00 0.00 H new ATOM 0 HD13 LEU A 18 40.450 4.471 2.963 1.00 0.00 H new ATOM 0 HD21 LEU A 18 39.127 6.435 1.093 1.00 0.00 H new ATOM 0 HD22 LEU A 18 40.890 6.292 1.292 1.00 0.00 H new ATOM 0 HD23 LEU A 18 40.167 6.193 -0.331 1.00 0.00 H new ATOM 297 N VAL A 19 38.833 2.131 -1.594 1.00 0.00 N ATOM 298 CA VAL A 19 37.532 1.491 -1.711 1.00 0.00 C ATOM 299 C VAL A 19 37.659 0.146 -2.436 1.00 0.00 C ATOM 300 O VAL A 19 37.253 -0.886 -1.929 1.00 0.00 O ATOM 301 CB VAL A 19 36.650 2.493 -2.468 1.00 0.00 C ATOM 302 CG1 VAL A 19 35.484 1.837 -3.193 1.00 0.00 C ATOM 303 CG2 VAL A 19 36.177 3.639 -1.552 1.00 0.00 C ATOM 0 H VAL A 19 38.944 2.891 -2.265 1.00 0.00 H new ATOM 0 HA VAL A 19 37.092 1.255 -0.742 1.00 0.00 H new ATOM 0 HB VAL A 19 37.282 2.925 -3.243 1.00 0.00 H new ATOM 0 HG11 VAL A 19 34.900 2.600 -3.708 1.00 0.00 H new ATOM 0 HG12 VAL A 19 35.865 1.119 -3.920 1.00 0.00 H new ATOM 0 HG13 VAL A 19 34.851 1.321 -2.471 1.00 0.00 H new ATOM 0 HG21 VAL A 19 35.555 4.328 -2.123 1.00 0.00 H new ATOM 0 HG22 VAL A 19 35.598 3.228 -0.725 1.00 0.00 H new ATOM 0 HG23 VAL A 19 37.043 4.172 -1.159 1.00 0.00 H new ATOM 313 N ILE A 20 38.239 0.245 -3.648 1.00 0.00 N ATOM 314 CA ILE A 20 38.437 -0.916 -4.510 1.00 0.00 C ATOM 315 C ILE A 20 39.356 -1.930 -3.843 1.00 0.00 C ATOM 316 O ILE A 20 39.093 -3.119 -3.886 1.00 0.00 O ATOM 317 CB ILE A 20 39.006 -0.467 -5.872 1.00 0.00 C ATOM 318 CG1 ILE A 20 37.886 0.067 -6.770 1.00 0.00 C ATOM 319 CG2 ILE A 20 39.810 -1.540 -6.631 1.00 0.00 C ATOM 320 CD1 ILE A 20 36.894 -1.027 -7.187 1.00 0.00 C ATOM 0 H ILE A 20 38.576 1.122 -4.044 1.00 0.00 H new ATOM 0 HA ILE A 20 37.475 -1.400 -4.678 1.00 0.00 H new ATOM 0 HB ILE A 20 39.719 0.321 -5.630 1.00 0.00 H new ATOM 0 HG12 ILE A 20 37.350 0.858 -6.245 1.00 0.00 H new ATOM 0 HG13 ILE A 20 38.323 0.516 -7.662 1.00 0.00 H new ATOM 0 HG21 ILE A 20 40.167 -1.127 -7.575 1.00 0.00 H new ATOM 0 HG22 ILE A 20 40.661 -1.852 -6.026 1.00 0.00 H new ATOM 0 HG23 ILE A 20 39.171 -2.401 -6.830 1.00 0.00 H new ATOM 0 HD11 ILE A 20 36.121 -0.594 -7.822 1.00 0.00 H new ATOM 0 HD12 ILE A 20 37.422 -1.806 -7.737 1.00 0.00 H new ATOM 0 HD13 ILE A 20 36.434 -1.459 -6.298 1.00 0.00 H new ATOM 332 N GLN A 21 40.428 -1.382 -3.243 1.00 0.00 N ATOM 333 CA GLN A 21 41.416 -2.213 -2.571 1.00 0.00 C ATOM 334 C GLN A 21 40.884 -2.737 -1.222 1.00 0.00 C ATOM 335 O GLN A 21 41.308 -3.785 -0.763 1.00 0.00 O ATOM 336 CB GLN A 21 42.719 -1.415 -2.398 1.00 0.00 C ATOM 337 CG GLN A 21 43.962 -2.308 -2.217 1.00 0.00 C ATOM 338 CD GLN A 21 44.392 -2.464 -0.756 1.00 0.00 C ATOM 339 OE1 GLN A 21 44.346 -1.531 0.039 1.00 0.00 O ATOM 340 NE2 GLN A 21 44.857 -3.691 -0.461 1.00 0.00 N ATOM 0 H GLN A 21 40.622 -0.381 -3.215 1.00 0.00 H new ATOM 0 HA GLN A 21 41.622 -3.089 -3.185 1.00 0.00 H new ATOM 0 HB2 GLN A 21 42.863 -0.776 -3.269 1.00 0.00 H new ATOM 0 HB3 GLN A 21 42.623 -0.759 -1.533 1.00 0.00 H new ATOM 0 HG2 GLN A 21 43.756 -3.294 -2.634 1.00 0.00 H new ATOM 0 HG3 GLN A 21 44.789 -1.887 -2.788 1.00 0.00 H new ATOM 0 HE21 GLN A 21 44.864 -4.419 -1.175 1.00 0.00 H new ATOM 0 HE22 GLN A 21 45.202 -3.894 0.477 1.00 0.00 H new ATOM 349 N ALA A 22 39.929 -1.969 -0.640 1.00 0.00 N ATOM 350 CA ALA A 22 39.241 -2.389 0.584 1.00 0.00 C ATOM 351 C ALA A 22 38.146 -3.416 0.310 1.00 0.00 C ATOM 352 O ALA A 22 37.696 -4.073 1.235 1.00 0.00 O ATOM 353 CB ALA A 22 38.502 -1.227 1.256 1.00 0.00 C ATOM 0 H ALA A 22 39.627 -1.065 -1.003 1.00 0.00 H new ATOM 0 HA ALA A 22 40.036 -2.794 1.211 1.00 0.00 H new ATOM 0 HB1 ALA A 22 38.007 -1.584 2.159 1.00 0.00 H new ATOM 0 HB2 ALA A 22 39.215 -0.445 1.518 1.00 0.00 H new ATOM 0 HB3 ALA A 22 37.758 -0.824 0.569 1.00 0.00 H new ATOM 359 N TYR A 23 37.723 -3.492 -0.967 1.00 0.00 N ATOM 360 CA TYR A 23 36.675 -4.434 -1.347 1.00 0.00 C ATOM 361 C TYR A 23 37.332 -5.734 -1.834 1.00 0.00 C ATOM 362 O TYR A 23 36.866 -6.817 -1.522 1.00 0.00 O ATOM 363 CB TYR A 23 35.763 -3.797 -2.415 1.00 0.00 C ATOM 364 CG TYR A 23 34.297 -4.070 -2.173 1.00 0.00 C ATOM 365 CD1 TYR A 23 33.607 -3.321 -1.229 1.00 0.00 C ATOM 366 CD2 TYR A 23 33.604 -5.035 -2.876 1.00 0.00 C ATOM 367 CE1 TYR A 23 32.247 -3.501 -1.019 1.00 0.00 C ATOM 368 CE2 TYR A 23 32.242 -5.226 -2.678 1.00 0.00 C ATOM 369 CZ TYR A 23 31.551 -4.438 -1.767 1.00 0.00 C ATOM 370 OH TYR A 23 30.187 -4.564 -1.573 1.00 0.00 O ATOM 0 H TYR A 23 38.087 -2.922 -1.731 1.00 0.00 H new ATOM 0 HA TYR A 23 36.043 -4.676 -0.493 1.00 0.00 H new ATOM 0 HB2 TYR A 23 35.929 -2.720 -2.432 1.00 0.00 H new ATOM 0 HB3 TYR A 23 36.041 -4.178 -3.398 1.00 0.00 H new ATOM 0 HD1 TYR A 23 34.139 -2.584 -0.647 1.00 0.00 H new ATOM 0 HD2 TYR A 23 34.129 -5.651 -3.591 1.00 0.00 H new ATOM 0 HE1 TYR A 23 31.732 -2.912 -0.274 1.00 0.00 H new ATOM 0 HE2 TYR A 23 31.719 -5.990 -3.234 1.00 0.00 H new ATOM 0 HH TYR A 23 29.835 -5.259 -2.167 1.00 0.00 H new ATOM 380 N PHE A 24 38.436 -5.552 -2.598 1.00 0.00 N ATOM 381 CA PHE A 24 39.150 -6.655 -3.246 1.00 0.00 C ATOM 382 C PHE A 24 39.977 -7.433 -2.212 1.00 0.00 C ATOM 383 O PHE A 24 40.040 -8.655 -2.255 1.00 0.00 O ATOM 384 CB PHE A 24 40.107 -6.146 -4.359 1.00 0.00 C ATOM 385 CG PHE A 24 39.650 -6.454 -5.765 1.00 0.00 C ATOM 386 CD1 PHE A 24 39.345 -7.756 -6.146 1.00 0.00 C ATOM 387 CD2 PHE A 24 39.526 -5.440 -6.707 1.00 0.00 C ATOM 388 CE1 PHE A 24 38.901 -8.032 -7.433 1.00 0.00 C ATOM 389 CE2 PHE A 24 39.080 -5.706 -7.997 1.00 0.00 C ATOM 390 CZ PHE A 24 38.761 -7.008 -8.360 1.00 0.00 C ATOM 0 H PHE A 24 38.848 -4.636 -2.776 1.00 0.00 H new ATOM 0 HA PHE A 24 38.397 -7.302 -3.696 1.00 0.00 H new ATOM 0 HB2 PHE A 24 40.223 -5.067 -4.256 1.00 0.00 H new ATOM 0 HB3 PHE A 24 41.091 -6.588 -4.205 1.00 0.00 H new ATOM 0 HD1 PHE A 24 39.454 -8.561 -5.434 1.00 0.00 H new ATOM 0 HD2 PHE A 24 39.781 -4.427 -6.432 1.00 0.00 H new ATOM 0 HE1 PHE A 24 38.664 -9.048 -7.714 1.00 0.00 H new ATOM 0 HE2 PHE A 24 38.982 -4.904 -8.713 1.00 0.00 H new ATOM 0 HZ PHE A 24 38.406 -7.223 -9.357 1.00 0.00 H new ATOM 400 N ALA A 25 40.601 -6.663 -1.295 1.00 0.00 N ATOM 401 CA ALA A 25 41.373 -7.262 -0.208 1.00 0.00 C ATOM 402 C ALA A 25 40.441 -7.974 0.791 1.00 0.00 C ATOM 403 O ALA A 25 40.835 -8.920 1.460 1.00 0.00 O ATOM 404 CB ALA A 25 42.194 -6.187 0.510 1.00 0.00 C ATOM 0 H ALA A 25 40.581 -5.643 -1.292 1.00 0.00 H new ATOM 0 HA ALA A 25 42.052 -8.001 -0.633 1.00 0.00 H new ATOM 0 HB1 ALA A 25 42.765 -6.644 1.318 1.00 0.00 H new ATOM 0 HB2 ALA A 25 42.878 -5.718 -0.198 1.00 0.00 H new ATOM 0 HB3 ALA A 25 41.524 -5.432 0.922 1.00 0.00 H new ATOM 410 N CYS A 26 39.186 -7.474 0.823 1.00 0.00 N ATOM 411 CA CYS A 26 38.135 -8.079 1.636 1.00 0.00 C ATOM 412 C CYS A 26 37.451 -9.273 0.938 1.00 0.00 C ATOM 413 O CYS A 26 36.482 -9.802 1.469 1.00 0.00 O ATOM 414 CB CYS A 26 37.079 -7.016 1.954 1.00 0.00 C ATOM 415 SG CYS A 26 37.436 -6.234 3.553 1.00 0.00 S ATOM 0 H CYS A 26 38.888 -6.655 0.293 1.00 0.00 H new ATOM 0 HA CYS A 26 38.603 -8.458 2.545 1.00 0.00 H new ATOM 0 HB2 CYS A 26 37.064 -6.261 1.168 1.00 0.00 H new ATOM 0 HB3 CYS A 26 36.089 -7.472 1.977 1.00 0.00 H new ATOM 0 HG CYS A 26 38.216 -7.006 4.249 1.00 0.00 H new ATOM 421 N GLU A 27 37.964 -9.661 -0.258 1.00 0.00 N ATOM 422 CA GLU A 27 37.341 -10.726 -1.050 1.00 0.00 C ATOM 423 C GLU A 27 35.883 -10.351 -1.397 1.00 0.00 C ATOM 424 O GLU A 27 34.941 -11.012 -0.991 1.00 0.00 O ATOM 425 CB GLU A 27 37.527 -12.084 -0.327 1.00 0.00 C ATOM 426 CG GLU A 27 36.656 -13.264 -0.820 1.00 0.00 C ATOM 427 CD GLU A 27 35.405 -13.528 0.061 1.00 0.00 C ATOM 428 OE1 GLU A 27 35.527 -13.496 1.283 1.00 0.00 O ATOM 429 OE2 GLU A 27 34.324 -13.761 -0.487 1.00 0.00 O ATOM 0 H GLU A 27 38.797 -9.252 -0.681 1.00 0.00 H new ATOM 0 HA GLU A 27 37.833 -10.841 -2.016 1.00 0.00 H new ATOM 0 HB2 GLU A 27 38.574 -12.375 -0.415 1.00 0.00 H new ATOM 0 HB3 GLU A 27 37.326 -11.934 0.734 1.00 0.00 H new ATOM 0 HG2 GLU A 27 36.334 -13.064 -1.842 1.00 0.00 H new ATOM 0 HG3 GLU A 27 37.266 -14.167 -0.849 1.00 0.00 H new ATOM 436 N LYS A 28 35.772 -9.242 -2.162 1.00 0.00 N ATOM 437 CA LYS A 28 34.519 -8.688 -2.680 1.00 0.00 C ATOM 438 C LYS A 28 33.286 -9.006 -1.801 1.00 0.00 C ATOM 439 O LYS A 28 32.365 -9.707 -2.206 1.00 0.00 O ATOM 440 CB LYS A 28 34.390 -9.132 -4.158 1.00 0.00 C ATOM 441 CG LYS A 28 34.649 -8.009 -5.174 1.00 0.00 C ATOM 442 CD LYS A 28 35.941 -7.223 -4.924 1.00 0.00 C ATOM 443 CE LYS A 28 36.236 -6.163 -5.988 1.00 0.00 C ATOM 444 NZ LYS A 28 35.143 -5.271 -6.310 1.00 0.00 N ATOM 0 H LYS A 28 36.587 -8.695 -2.441 1.00 0.00 H new ATOM 0 HA LYS A 28 34.550 -7.599 -2.639 1.00 0.00 H new ATOM 0 HB2 LYS A 28 35.091 -9.945 -4.345 1.00 0.00 H new ATOM 0 HB3 LYS A 28 33.389 -9.531 -4.321 1.00 0.00 H new ATOM 0 HG2 LYS A 28 34.687 -8.441 -6.174 1.00 0.00 H new ATOM 0 HG3 LYS A 28 33.807 -7.317 -5.157 1.00 0.00 H new ATOM 0 HD2 LYS A 28 35.877 -6.738 -3.950 1.00 0.00 H new ATOM 0 HD3 LYS A 28 36.777 -7.921 -4.879 1.00 0.00 H new ATOM 0 HE2 LYS A 28 37.082 -5.564 -5.652 1.00 0.00 H new ATOM 0 HE3 LYS A 28 36.548 -6.670 -6.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 35.449 -4.595 -7.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 34.338 -5.824 -6.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 34.855 -4.752 -5.456 1.00 0.00 H new ATOM 458 N ASN A 29 33.361 -8.466 -0.562 1.00 0.00 N ATOM 459 CA ASN A 29 32.342 -8.748 0.450 1.00 0.00 C ATOM 460 C ASN A 29 31.535 -7.458 0.660 1.00 0.00 C ATOM 461 O ASN A 29 31.385 -6.714 -0.293 1.00 0.00 O ATOM 462 CB ASN A 29 33.021 -9.299 1.726 1.00 0.00 C ATOM 463 CG ASN A 29 32.188 -10.373 2.449 1.00 0.00 C ATOM 464 OD1 ASN A 29 32.727 -11.221 3.152 1.00 0.00 O ATOM 465 ND2 ASN A 29 30.867 -10.322 2.214 1.00 0.00 N ATOM 0 H ASN A 29 34.107 -7.844 -0.252 1.00 0.00 H new ATOM 0 HA ASN A 29 31.642 -9.524 0.140 1.00 0.00 H new ATOM 0 HB2 ASN A 29 33.990 -9.721 1.459 1.00 0.00 H new ATOM 0 HB3 ASN A 29 33.210 -8.474 2.413 1.00 0.00 H new ATOM 0 HD21 ASN A 29 30.248 -11.017 2.631 1.00 0.00 H new ATOM 0 HD22 ASN A 29 30.483 -9.589 1.618 1.00 0.00 H new ATOM 472 N GLU A 30 31.022 -7.206 1.888 1.00 0.00 N ATOM 473 CA GLU A 30 30.179 -6.023 2.110 1.00 0.00 C ATOM 474 C GLU A 30 30.460 -5.425 3.493 1.00 0.00 C ATOM 475 O GLU A 30 31.049 -4.360 3.617 1.00 0.00 O ATOM 476 CB GLU A 30 28.684 -6.367 1.967 1.00 0.00 C ATOM 477 CG GLU A 30 28.234 -6.668 0.522 1.00 0.00 C ATOM 478 CD GLU A 30 27.082 -5.749 0.072 1.00 0.00 C ATOM 479 OE1 GLU A 30 27.343 -4.584 -0.222 1.00 0.00 O ATOM 480 OE2 GLU A 30 25.941 -6.210 0.018 1.00 0.00 O ATOM 0 H GLU A 30 31.174 -7.789 2.711 1.00 0.00 H new ATOM 0 HA GLU A 30 30.426 -5.284 1.348 1.00 0.00 H new ATOM 0 HB2 GLU A 30 28.462 -7.232 2.591 1.00 0.00 H new ATOM 0 HB3 GLU A 30 28.094 -5.536 2.353 1.00 0.00 H new ATOM 0 HG2 GLU A 30 29.080 -6.546 -0.154 1.00 0.00 H new ATOM 0 HG3 GLU A 30 27.917 -7.708 0.451 1.00 0.00 H new ATOM 487 N ASN A 31 30.005 -6.173 4.516 1.00 0.00 N ATOM 488 CA ASN A 31 30.238 -5.800 5.909 1.00 0.00 C ATOM 489 C ASN A 31 31.742 -5.795 6.228 1.00 0.00 C ATOM 490 O ASN A 31 32.166 -5.145 7.172 1.00 0.00 O ATOM 491 CB ASN A 31 29.515 -6.808 6.832 1.00 0.00 C ATOM 492 CG ASN A 31 28.417 -6.155 7.685 1.00 0.00 C ATOM 493 OD1 ASN A 31 27.821 -5.145 7.324 1.00 0.00 O ATOM 494 ND2 ASN A 31 28.189 -6.795 8.847 1.00 0.00 N ATOM 0 H ASN A 31 29.476 -7.037 4.396 1.00 0.00 H new ATOM 0 HA ASN A 31 29.848 -4.796 6.075 1.00 0.00 H new ATOM 0 HB2 ASN A 31 29.074 -7.598 6.224 1.00 0.00 H new ATOM 0 HB3 ASN A 31 30.246 -7.281 7.489 1.00 0.00 H new ATOM 0 HD21 ASN A 31 27.481 -6.444 9.492 1.00 0.00 H new ATOM 0 HD22 ASN A 31 28.724 -7.631 9.082 1.00 0.00 H new ATOM 501 N LEU A 32 32.503 -6.550 5.405 1.00 0.00 N ATOM 502 CA LEU A 32 33.943 -6.647 5.621 1.00 0.00 C ATOM 503 C LEU A 32 34.630 -5.395 5.059 1.00 0.00 C ATOM 504 O LEU A 32 35.521 -4.830 5.675 1.00 0.00 O ATOM 505 CB LEU A 32 34.504 -7.887 4.892 1.00 0.00 C ATOM 506 CG LEU A 32 35.620 -8.641 5.642 1.00 0.00 C ATOM 507 CD1 LEU A 32 36.519 -7.762 6.520 1.00 0.00 C ATOM 508 CD2 LEU A 32 35.012 -9.769 6.469 1.00 0.00 C ATOM 0 H LEU A 32 32.148 -7.082 4.611 1.00 0.00 H new ATOM 0 HA LEU A 32 34.134 -6.733 6.691 1.00 0.00 H new ATOM 0 HB2 LEU A 32 33.684 -8.579 4.703 1.00 0.00 H new ATOM 0 HB3 LEU A 32 34.888 -7.575 3.921 1.00 0.00 H new ATOM 0 HG LEU A 32 36.279 -9.038 4.870 1.00 0.00 H new ATOM 0 HD11 LEU A 32 37.272 -8.383 7.006 1.00 0.00 H new ATOM 0 HD12 LEU A 32 37.011 -7.012 5.901 1.00 0.00 H new ATOM 0 HD13 LEU A 32 35.914 -7.266 7.279 1.00 0.00 H new ATOM 0 HD21 LEU A 32 35.804 -10.300 6.998 1.00 0.00 H new ATOM 0 HD22 LEU A 32 34.309 -9.353 7.191 1.00 0.00 H new ATOM 0 HD23 LEU A 32 34.488 -10.462 5.810 1.00 0.00 H new ATOM 520 N ALA A 33 34.157 -5.018 3.851 1.00 0.00 N ATOM 521 CA ALA A 33 34.700 -3.862 3.153 1.00 0.00 C ATOM 522 C ALA A 33 34.495 -2.577 3.947 1.00 0.00 C ATOM 523 O ALA A 33 35.420 -1.799 4.121 1.00 0.00 O ATOM 524 CB ALA A 33 34.018 -3.698 1.807 1.00 0.00 C ATOM 0 H ALA A 33 33.408 -5.500 3.354 1.00 0.00 H new ATOM 0 HA ALA A 33 35.768 -4.037 3.026 1.00 0.00 H new ATOM 0 HB1 ALA A 33 34.431 -2.830 1.293 1.00 0.00 H new ATOM 0 HB2 ALA A 33 34.184 -4.591 1.204 1.00 0.00 H new ATOM 0 HB3 ALA A 33 32.948 -3.555 1.956 1.00 0.00 H new ATOM 530 N ALA A 34 33.247 -2.413 4.431 1.00 0.00 N ATOM 531 CA ALA A 34 32.946 -1.279 5.295 1.00 0.00 C ATOM 532 C ALA A 34 33.883 -1.294 6.514 1.00 0.00 C ATOM 533 O ALA A 34 34.532 -0.315 6.814 1.00 0.00 O ATOM 534 CB ALA A 34 31.480 -1.303 5.737 1.00 0.00 C ATOM 0 H ALA A 34 32.462 -3.035 4.240 1.00 0.00 H new ATOM 0 HA ALA A 34 33.108 -0.358 4.735 1.00 0.00 H new ATOM 0 HB1 ALA A 34 31.280 -0.447 6.381 1.00 0.00 H new ATOM 0 HB2 ALA A 34 30.835 -1.256 4.860 1.00 0.00 H new ATOM 0 HB3 ALA A 34 31.280 -2.224 6.285 1.00 0.00 H new ATOM 540 N ASN A 35 33.967 -2.477 7.158 1.00 0.00 N ATOM 541 CA ASN A 35 34.861 -2.587 8.312 1.00 0.00 C ATOM 542 C ASN A 35 36.314 -2.173 7.970 1.00 0.00 C ATOM 543 O ASN A 35 36.965 -1.523 8.768 1.00 0.00 O ATOM 544 CB ASN A 35 34.864 -4.030 8.836 1.00 0.00 C ATOM 545 CG ASN A 35 34.865 -4.101 10.369 1.00 0.00 C ATOM 546 OD1 ASN A 35 35.844 -4.490 10.998 1.00 0.00 O ATOM 547 ND2 ASN A 35 33.674 -3.803 10.905 1.00 0.00 N ATOM 0 H ASN A 35 33.454 -3.323 6.911 1.00 0.00 H new ATOM 0 HA ASN A 35 34.485 -1.905 9.074 1.00 0.00 H new ATOM 0 HB2 ASN A 35 33.989 -4.554 8.452 1.00 0.00 H new ATOM 0 HB3 ASN A 35 35.741 -4.551 8.451 1.00 0.00 H new ATOM 0 HD21 ASN A 35 33.530 -3.894 11.911 1.00 0.00 H new ATOM 0 HD22 ASN A 35 32.911 -3.485 10.307 1.00 0.00 H new ATOM 554 N PHE A 36 36.767 -2.553 6.758 1.00 0.00 N ATOM 555 CA PHE A 36 38.124 -2.199 6.298 1.00 0.00 C ATOM 556 C PHE A 36 38.313 -0.669 6.302 1.00 0.00 C ATOM 557 O PHE A 36 39.230 -0.154 6.916 1.00 0.00 O ATOM 558 CB PHE A 36 38.368 -2.785 4.889 1.00 0.00 C ATOM 559 CG PHE A 36 39.761 -2.550 4.317 1.00 0.00 C ATOM 560 CD1 PHE A 36 40.174 -1.276 3.925 1.00 0.00 C ATOM 561 CD2 PHE A 36 40.637 -3.612 4.114 1.00 0.00 C ATOM 562 CE1 PHE A 36 41.414 -1.067 3.344 1.00 0.00 C ATOM 563 CE2 PHE A 36 41.888 -3.407 3.537 1.00 0.00 C ATOM 564 CZ PHE A 36 42.279 -2.133 3.145 1.00 0.00 C ATOM 0 H PHE A 36 36.222 -3.097 6.089 1.00 0.00 H new ATOM 0 HA PHE A 36 38.856 -2.627 6.983 1.00 0.00 H new ATOM 0 HB2 PHE A 36 38.184 -3.859 4.923 1.00 0.00 H new ATOM 0 HB3 PHE A 36 37.635 -2.358 4.204 1.00 0.00 H new ATOM 0 HD1 PHE A 36 39.513 -0.436 4.078 1.00 0.00 H new ATOM 0 HD2 PHE A 36 40.343 -4.609 4.408 1.00 0.00 H new ATOM 0 HE1 PHE A 36 41.708 -0.072 3.045 1.00 0.00 H new ATOM 0 HE2 PHE A 36 42.557 -4.242 3.394 1.00 0.00 H new ATOM 0 HZ PHE A 36 43.246 -1.974 2.690 1.00 0.00 H new ATOM 574 N LEU A 37 37.398 -0.003 5.555 1.00 0.00 N ATOM 575 CA LEU A 37 37.533 1.419 5.266 1.00 0.00 C ATOM 576 C LEU A 37 37.344 2.290 6.530 1.00 0.00 C ATOM 577 O LEU A 37 37.910 3.375 6.632 1.00 0.00 O ATOM 578 CB LEU A 37 36.522 1.840 4.192 1.00 0.00 C ATOM 579 CG LEU A 37 36.707 1.222 2.788 1.00 0.00 C ATOM 580 CD1 LEU A 37 35.471 0.430 2.356 1.00 0.00 C ATOM 581 CD2 LEU A 37 37.039 2.268 1.703 1.00 0.00 C ATOM 0 H LEU A 37 36.569 -0.438 5.151 1.00 0.00 H new ATOM 0 HA LEU A 37 38.547 1.579 4.900 1.00 0.00 H new ATOM 0 HB2 LEU A 37 35.523 1.587 4.547 1.00 0.00 H new ATOM 0 HB3 LEU A 37 36.560 2.925 4.094 1.00 0.00 H new ATOM 0 HG LEU A 37 37.561 0.551 2.880 1.00 0.00 H new ATOM 0 HD11 LEU A 37 35.637 0.010 1.364 1.00 0.00 H new ATOM 0 HD12 LEU A 37 35.289 -0.377 3.066 1.00 0.00 H new ATOM 0 HD13 LEU A 37 34.606 1.092 2.330 1.00 0.00 H new ATOM 0 HD21 LEU A 37 37.157 1.769 0.741 1.00 0.00 H new ATOM 0 HD22 LEU A 37 36.229 2.995 1.639 1.00 0.00 H new ATOM 0 HD23 LEU A 37 37.966 2.779 1.962 1.00 0.00 H new ATOM 593 N LEU A 38 36.523 1.752 7.463 1.00 0.00 N ATOM 594 CA LEU A 38 36.176 2.456 8.696 1.00 0.00 C ATOM 595 C LEU A 38 37.247 2.171 9.780 1.00 0.00 C ATOM 596 O LEU A 38 37.467 2.963 10.689 1.00 0.00 O ATOM 597 CB LEU A 38 34.767 2.074 9.226 1.00 0.00 C ATOM 598 CG LEU A 38 33.558 2.062 8.247 1.00 0.00 C ATOM 599 CD1 LEU A 38 32.343 2.839 8.770 1.00 0.00 C ATOM 600 CD2 LEU A 38 33.884 2.566 6.845 1.00 0.00 C ATOM 0 H LEU A 38 36.094 0.831 7.374 1.00 0.00 H new ATOM 0 HA LEU A 38 36.151 3.521 8.466 1.00 0.00 H new ATOM 0 HB2 LEU A 38 34.842 1.079 9.665 1.00 0.00 H new ATOM 0 HB3 LEU A 38 34.525 2.762 10.036 1.00 0.00 H new ATOM 0 HG LEU A 38 33.309 1.003 8.183 1.00 0.00 H new ATOM 0 HD11 LEU A 38 31.537 2.790 8.038 1.00 0.00 H new ATOM 0 HD12 LEU A 38 32.007 2.400 9.710 1.00 0.00 H new ATOM 0 HD13 LEU A 38 32.620 3.880 8.935 1.00 0.00 H new ATOM 0 HD21 LEU A 38 32.988 2.525 6.226 1.00 0.00 H new ATOM 0 HD22 LEU A 38 34.239 3.595 6.902 1.00 0.00 H new ATOM 0 HD23 LEU A 38 34.659 1.939 6.404 1.00 0.00 H new ATOM 612 N SER A 39 37.893 0.990 9.604 1.00 0.00 N ATOM 613 CA SER A 39 38.954 0.525 10.495 1.00 0.00 C ATOM 614 C SER A 39 40.297 1.161 10.139 1.00 0.00 C ATOM 615 O SER A 39 41.188 1.171 10.979 1.00 0.00 O ATOM 616 CB SER A 39 39.143 -1.009 10.460 1.00 0.00 C ATOM 617 OG SER A 39 38.135 -1.757 11.103 1.00 0.00 O ATOM 0 H SER A 39 37.685 0.346 8.841 1.00 0.00 H new ATOM 0 HA SER A 39 38.636 0.823 11.494 1.00 0.00 H new ATOM 0 HB2 SER A 39 39.200 -1.327 9.419 1.00 0.00 H new ATOM 0 HB3 SER A 39 40.101 -1.251 10.920 1.00 0.00 H new ATOM 0 HG SER A 39 37.395 -1.912 10.480 1.00 0.00 H new ATOM 623 N GLN A 40 40.414 1.735 8.919 1.00 0.00 N ATOM 624 CA GLN A 40 41.675 2.388 8.573 1.00 0.00 C ATOM 625 C GLN A 40 42.014 3.519 9.568 1.00 0.00 C ATOM 626 O GLN A 40 41.317 4.518 9.688 1.00 0.00 O ATOM 627 CB GLN A 40 41.651 2.920 7.134 1.00 0.00 C ATOM 628 CG GLN A 40 41.863 1.798 6.111 1.00 0.00 C ATOM 629 CD GLN A 40 42.058 2.357 4.702 1.00 0.00 C ATOM 630 OE1 GLN A 40 41.228 2.170 3.825 1.00 0.00 O ATOM 631 NE2 GLN A 40 43.213 3.029 4.542 1.00 0.00 N ATOM 0 H GLN A 40 39.690 1.756 8.201 1.00 0.00 H new ATOM 0 HA GLN A 40 42.460 1.635 8.641 1.00 0.00 H new ATOM 0 HB2 GLN A 40 40.697 3.411 6.943 1.00 0.00 H new ATOM 0 HB3 GLN A 40 42.428 3.675 7.012 1.00 0.00 H new ATOM 0 HG2 GLN A 40 42.734 1.206 6.393 1.00 0.00 H new ATOM 0 HG3 GLN A 40 41.004 1.127 6.122 1.00 0.00 H new ATOM 0 HE21 GLN A 40 43.852 3.140 5.329 1.00 0.00 H new ATOM 0 HE22 GLN A 40 43.449 3.428 3.633 1.00 0.00 H new ATOM 640 N ASN A 41 43.142 3.245 10.266 1.00 0.00 N ATOM 641 CA ASN A 41 43.680 4.125 11.293 1.00 0.00 C ATOM 642 C ASN A 41 44.163 5.434 10.649 1.00 0.00 C ATOM 643 O ASN A 41 45.005 5.458 9.760 1.00 0.00 O ATOM 644 CB ASN A 41 44.792 3.411 12.089 1.00 0.00 C ATOM 645 CG ASN A 41 45.801 2.672 11.193 1.00 0.00 C ATOM 646 OD1 ASN A 41 45.614 1.514 10.841 1.00 0.00 O ATOM 647 ND2 ASN A 41 46.875 3.407 10.858 1.00 0.00 N ATOM 0 H ASN A 41 43.695 2.401 10.121 1.00 0.00 H new ATOM 0 HA ASN A 41 42.898 4.378 12.008 1.00 0.00 H new ATOM 0 HB2 ASN A 41 45.324 4.144 12.695 1.00 0.00 H new ATOM 0 HB3 ASN A 41 44.337 2.698 12.777 1.00 0.00 H new ATOM 0 HD21 ASN A 41 47.605 3.005 10.271 1.00 0.00 H new ATOM 0 HD22 ASN A 41 46.960 4.367 11.191 1.00 0.00 H new ATOM 654 N PHE A 42 43.526 6.506 11.156 1.00 0.00 N ATOM 655 CA PHE A 42 43.710 7.839 10.610 1.00 0.00 C ATOM 656 C PHE A 42 43.447 8.844 11.737 1.00 0.00 C ATOM 657 O PHE A 42 42.319 9.056 12.165 1.00 0.00 O ATOM 658 CB PHE A 42 42.755 8.036 9.419 1.00 0.00 C ATOM 659 CG PHE A 42 42.643 9.477 8.992 1.00 0.00 C ATOM 660 CD1 PHE A 42 43.708 10.123 8.370 1.00 0.00 C ATOM 661 CD2 PHE A 42 41.470 10.186 9.232 1.00 0.00 C ATOM 662 CE1 PHE A 42 43.600 11.457 7.996 1.00 0.00 C ATOM 663 CE2 PHE A 42 41.360 11.518 8.858 1.00 0.00 C ATOM 664 CZ PHE A 42 42.425 12.155 8.239 1.00 0.00 C ATOM 0 H PHE A 42 42.881 6.462 11.945 1.00 0.00 H new ATOM 0 HA PHE A 42 44.724 7.987 10.238 1.00 0.00 H new ATOM 0 HB2 PHE A 42 43.104 7.438 8.577 1.00 0.00 H new ATOM 0 HB3 PHE A 42 41.766 7.663 9.687 1.00 0.00 H new ATOM 0 HD1 PHE A 42 44.624 9.584 8.177 1.00 0.00 H new ATOM 0 HD2 PHE A 42 40.637 9.695 9.714 1.00 0.00 H new ATOM 0 HE1 PHE A 42 44.431 11.951 7.516 1.00 0.00 H new ATOM 0 HE2 PHE A 42 40.445 12.059 9.049 1.00 0.00 H new ATOM 0 HZ PHE A 42 42.340 13.191 7.947 1.00 0.00 H new ATOM 674 N ASP A 43 44.584 9.437 12.170 1.00 0.00 N ATOM 675 CA ASP A 43 44.618 10.524 13.152 1.00 0.00 C ATOM 676 C ASP A 43 43.876 10.064 14.424 1.00 0.00 C ATOM 677 O ASP A 43 43.859 8.875 14.719 1.00 0.00 O ATOM 678 CB ASP A 43 44.071 11.829 12.519 1.00 0.00 C ATOM 679 CG ASP A 43 44.924 12.382 11.355 1.00 0.00 C ATOM 680 OD1 ASP A 43 45.906 11.751 10.961 1.00 0.00 O ATOM 681 OD2 ASP A 43 44.594 13.459 10.860 1.00 0.00 O ATOM 0 H ASP A 43 45.509 9.164 11.838 1.00 0.00 H new ATOM 0 HA ASP A 43 45.638 10.760 13.454 1.00 0.00 H new ATOM 0 HB2 ASP A 43 43.059 11.646 12.157 1.00 0.00 H new ATOM 0 HB3 ASP A 43 43.999 12.592 13.294 1.00 0.00 H new ATOM 686 N ASP A 44 43.249 11.047 15.120 1.00 0.00 N ATOM 687 CA ASP A 44 42.325 10.823 16.237 1.00 0.00 C ATOM 688 C ASP A 44 42.712 9.599 17.083 1.00 0.00 C ATOM 689 O ASP A 44 41.957 8.643 17.202 1.00 0.00 O ATOM 690 CB ASP A 44 40.871 10.669 15.728 1.00 0.00 C ATOM 691 CG ASP A 44 40.289 11.970 15.134 1.00 0.00 C ATOM 692 OD1 ASP A 44 40.840 12.472 14.157 1.00 0.00 O ATOM 693 OD2 ASP A 44 39.281 12.460 15.647 1.00 0.00 O ATOM 0 H ASP A 44 43.382 12.036 14.907 1.00 0.00 H new ATOM 0 HA ASP A 44 42.393 11.703 16.877 1.00 0.00 H new ATOM 0 HB2 ASP A 44 40.840 9.886 14.970 1.00 0.00 H new ATOM 0 HB3 ASP A 44 40.238 10.340 16.552 1.00 0.00 H new ATOM 698 N GLU A 45 43.945 9.695 17.623 1.00 0.00 N ATOM 699 CA GLU A 45 44.591 8.613 18.350 1.00 0.00 C ATOM 700 C GLU A 45 45.148 7.588 17.339 1.00 0.00 C ATOM 701 O GLU A 45 44.577 6.513 17.204 1.00 0.00 O ATOM 702 CB GLU A 45 43.670 7.994 19.430 1.00 0.00 C ATOM 703 CG GLU A 45 42.861 9.025 20.246 1.00 0.00 C ATOM 704 CD GLU A 45 43.698 9.847 21.247 1.00 0.00 C ATOM 705 OE1 GLU A 45 44.755 10.355 20.872 1.00 0.00 O ATOM 706 OE2 GLU A 45 43.275 9.982 22.393 1.00 0.00 O ATOM 707 OXT GLU A 45 46.152 7.892 16.684 1.00 0.00 O ATOM 0 H GLU A 45 44.515 10.539 17.559 1.00 0.00 H new ATOM 0 HA GLU A 45 45.433 9.010 18.917 1.00 0.00 H new ATOM 0 HB2 GLU A 45 42.976 7.306 18.947 1.00 0.00 H new ATOM 0 HB3 GLU A 45 44.279 7.404 20.115 1.00 0.00 H new ATOM 0 HG2 GLU A 45 42.368 9.710 19.556 1.00 0.00 H new ATOM 0 HG3 GLU A 45 42.076 8.502 20.792 1.00 0.00 H new TER 714 GLU A 45