USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 319 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 ALA N :NH3+ 142:sc= 0.0058 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 MET CE :methyl 171:sc= -0.153 (180deg=-0.299) USER MOD Single : A 18 LYS NZ :NH3+ -140:sc= 1.19 (180deg=0.652) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -124:sc= 0 (180deg=-0.00408) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 SER OG : rot -67:sc= 0.499 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 MET CE :methyl -145:sc= -0.087 (180deg=-0.894) USER MOD Single : A 40 GLN : amide:sc= -0.0692 X(o=-0.069,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -29.605 2.658 -1.843 1.00 0.00 N ATOM 2 CA ALA A 1 -28.429 1.874 -1.356 1.00 0.00 C ATOM 3 C ALA A 1 -28.640 0.378 -1.621 1.00 0.00 C ATOM 4 O ALA A 1 -29.718 -0.150 -1.421 1.00 0.00 O ATOM 5 CB ALA A 1 -28.359 2.147 0.149 1.00 0.00 C ATOM 0 H1 ALA A 1 -29.803 3.435 -1.180 1.00 0.00 H new ATOM 0 H2 ALA A 1 -29.396 3.050 -2.783 1.00 0.00 H new ATOM 0 H3 ALA A 1 -30.436 2.036 -1.904 1.00 0.00 H new ATOM 0 HA ALA A 1 -27.508 2.160 -1.864 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -27.517 1.604 0.579 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -28.226 3.215 0.319 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -29.284 1.817 0.622 1.00 0.00 H new ATOM 10 N SER A 2 -27.618 -0.308 -2.072 1.00 0.00 N ATOM 11 CA SER A 2 -27.757 -1.770 -2.353 1.00 0.00 C ATOM 12 C SER A 2 -26.567 -2.541 -1.776 1.00 0.00 C ATOM 13 O SER A 2 -25.496 -1.993 -1.594 1.00 0.00 O ATOM 14 CB SER A 2 -27.776 -1.880 -3.878 1.00 0.00 C ATOM 15 OG SER A 2 -29.083 -1.582 -4.351 1.00 0.00 O ATOM 0 H SER A 2 -26.694 0.082 -2.257 1.00 0.00 H new ATOM 0 HA SER A 2 -28.655 -2.191 -1.900 1.00 0.00 H new ATOM 0 HB2 SER A 2 -27.053 -1.191 -4.313 1.00 0.00 H new ATOM 0 HB3 SER A 2 -27.485 -2.884 -4.186 1.00 0.00 H new ATOM 0 HG SER A 2 -29.100 -1.649 -5.329 1.00 0.00 H new ATOM 21 N ARG A 3 -26.747 -3.809 -1.495 1.00 0.00 N ATOM 22 CA ARG A 3 -25.624 -4.627 -0.933 1.00 0.00 C ATOM 23 C ARG A 3 -24.415 -4.577 -1.875 1.00 0.00 C ATOM 24 O ARG A 3 -23.304 -4.311 -1.457 1.00 0.00 O ATOM 25 CB ARG A 3 -26.168 -6.055 -0.839 1.00 0.00 C ATOM 26 CG ARG A 3 -27.165 -6.152 0.320 1.00 0.00 C ATOM 27 CD ARG A 3 -28.251 -7.173 -0.027 1.00 0.00 C ATOM 28 NE ARG A 3 -29.398 -6.838 0.865 1.00 0.00 N ATOM 29 CZ ARG A 3 -30.335 -6.024 0.453 1.00 0.00 C ATOM 30 NH1 ARG A 3 -31.122 -6.378 -0.530 1.00 0.00 N ATOM 31 NH2 ARG A 3 -30.482 -4.857 1.024 1.00 0.00 N ATOM 0 H ARG A 3 -27.623 -4.314 -1.630 1.00 0.00 H new ATOM 0 HA ARG A 3 -25.293 -4.256 0.037 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -26.655 -6.331 -1.774 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -25.349 -6.757 -0.686 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -26.650 -6.449 1.233 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -27.614 -5.177 0.510 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -28.535 -7.105 -1.077 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -27.903 -8.192 0.144 1.00 0.00 H new ATOM 0 HE ARG A 3 -29.452 -7.245 1.799 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -31.005 -7.288 -0.975 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -31.853 -5.744 -0.852 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -29.866 -4.583 1.790 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -31.212 -4.221 0.704 1.00 0.00 H new ATOM 45 N ALA A 4 -24.630 -4.822 -3.146 1.00 0.00 N ATOM 46 CA ALA A 4 -23.502 -4.780 -4.126 1.00 0.00 C ATOM 47 C ALA A 4 -22.912 -3.365 -4.189 1.00 0.00 C ATOM 48 O ALA A 4 -21.709 -3.192 -4.210 1.00 0.00 O ATOM 49 CB ALA A 4 -24.118 -5.166 -5.473 1.00 0.00 C ATOM 0 H ALA A 4 -25.540 -5.049 -3.546 1.00 0.00 H new ATOM 0 HA ALA A 4 -22.691 -5.453 -3.847 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -23.346 -5.156 -6.242 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -24.548 -6.165 -5.403 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -24.899 -4.452 -5.734 1.00 0.00 H new ATOM 55 N ALA A 5 -23.752 -2.355 -4.210 1.00 0.00 N ATOM 56 CA ALA A 5 -23.246 -0.944 -4.263 1.00 0.00 C ATOM 57 C ALA A 5 -22.351 -0.653 -3.051 1.00 0.00 C ATOM 58 O ALA A 5 -21.315 -0.026 -3.174 1.00 0.00 O ATOM 59 CB ALA A 5 -24.498 -0.064 -4.226 1.00 0.00 C ATOM 0 H ALA A 5 -24.768 -2.447 -4.193 1.00 0.00 H new ATOM 0 HA ALA A 5 -22.646 -0.759 -5.154 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -24.206 0.986 -4.262 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -25.130 -0.294 -5.084 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -25.051 -0.256 -3.306 1.00 0.00 H new ATOM 65 N LEU A 6 -22.740 -1.115 -1.884 1.00 0.00 N ATOM 66 CA LEU A 6 -21.910 -0.881 -0.658 1.00 0.00 C ATOM 67 C LEU A 6 -20.499 -1.453 -0.858 1.00 0.00 C ATOM 68 O LEU A 6 -19.529 -0.928 -0.347 1.00 0.00 O ATOM 69 CB LEU A 6 -22.636 -1.623 0.472 1.00 0.00 C ATOM 70 CG LEU A 6 -23.380 -0.625 1.371 1.00 0.00 C ATOM 71 CD1 LEU A 6 -22.386 0.364 1.984 1.00 0.00 C ATOM 72 CD2 LEU A 6 -24.416 0.144 0.545 1.00 0.00 C ATOM 0 H LEU A 6 -23.598 -1.645 -1.728 1.00 0.00 H new ATOM 0 HA LEU A 6 -21.797 0.180 -0.436 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -23.341 -2.340 0.052 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -21.918 -2.191 1.064 1.00 0.00 H new ATOM 0 HG LEU A 6 -23.884 -1.173 2.167 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -22.920 1.069 2.621 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -21.653 -0.179 2.580 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -21.876 0.908 1.189 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -24.941 0.851 1.187 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -23.913 0.686 -0.256 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -25.132 -0.557 0.115 1.00 0.00 H new ATOM 84 N ILE A 7 -20.381 -2.522 -1.608 1.00 0.00 N ATOM 85 CA ILE A 7 -19.036 -3.125 -1.859 1.00 0.00 C ATOM 86 C ILE A 7 -18.334 -2.375 -3.003 1.00 0.00 C ATOM 87 O ILE A 7 -17.133 -2.202 -2.991 1.00 0.00 O ATOM 88 CB ILE A 7 -19.311 -4.582 -2.256 1.00 0.00 C ATOM 89 CG1 ILE A 7 -20.022 -5.307 -1.106 1.00 0.00 C ATOM 90 CG2 ILE A 7 -17.989 -5.295 -2.557 1.00 0.00 C ATOM 91 CD1 ILE A 7 -20.878 -6.444 -1.669 1.00 0.00 C ATOM 0 H ILE A 7 -21.160 -3.003 -2.058 1.00 0.00 H new ATOM 0 HA ILE A 7 -18.386 -3.064 -0.986 1.00 0.00 H new ATOM 0 HB ILE A 7 -19.944 -4.594 -3.143 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -19.289 -5.703 -0.404 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -20.648 -4.607 -0.552 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -18.189 -6.329 -2.838 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -17.480 -4.788 -3.377 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -17.355 -5.276 -1.670 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -21.383 -6.959 -0.851 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -21.621 -6.035 -2.354 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -20.241 -7.149 -2.203 1.00 0.00 H new ATOM 103 N GLU A 8 -19.082 -1.932 -3.988 1.00 0.00 N ATOM 104 CA GLU A 8 -18.474 -1.196 -5.144 1.00 0.00 C ATOM 105 C GLU A 8 -17.732 0.063 -4.670 1.00 0.00 C ATOM 106 O GLU A 8 -16.587 0.281 -5.018 1.00 0.00 O ATOM 107 CB GLU A 8 -19.662 -0.815 -6.035 1.00 0.00 C ATOM 108 CG GLU A 8 -20.030 -2.002 -6.934 1.00 0.00 C ATOM 109 CD GLU A 8 -21.530 -1.976 -7.250 1.00 0.00 C ATOM 110 OE1 GLU A 8 -22.032 -0.918 -7.601 1.00 0.00 O ATOM 111 OE2 GLU A 8 -22.155 -3.019 -7.142 1.00 0.00 O ATOM 0 H GLU A 8 -20.094 -2.050 -4.040 1.00 0.00 H new ATOM 0 HA GLU A 8 -17.738 -1.805 -5.670 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -20.516 -0.533 -5.419 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -19.409 0.052 -6.645 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -19.455 -1.960 -7.859 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -19.771 -2.938 -6.439 1.00 0.00 H new ATOM 118 N GLU A 9 -18.377 0.891 -3.884 1.00 0.00 N ATOM 119 CA GLU A 9 -17.714 2.143 -3.386 1.00 0.00 C ATOM 120 C GLU A 9 -16.412 1.817 -2.630 1.00 0.00 C ATOM 121 O GLU A 9 -15.512 2.631 -2.565 1.00 0.00 O ATOM 122 CB GLU A 9 -18.733 2.794 -2.444 1.00 0.00 C ATOM 123 CG GLU A 9 -19.041 1.848 -1.277 1.00 0.00 C ATOM 124 CD GLU A 9 -20.303 2.311 -0.545 1.00 0.00 C ATOM 125 OE1 GLU A 9 -21.314 2.508 -1.201 1.00 0.00 O ATOM 126 OE2 GLU A 9 -20.238 2.456 0.663 1.00 0.00 O ATOM 0 H GLU A 9 -19.336 0.756 -3.564 1.00 0.00 H new ATOM 0 HA GLU A 9 -17.437 2.803 -4.208 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -18.340 3.738 -2.065 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -19.649 3.025 -2.988 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -19.178 0.832 -1.648 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -18.198 1.824 -0.586 1.00 0.00 H new ATOM 133 N GLY A 10 -16.309 0.641 -2.059 1.00 0.00 N ATOM 134 CA GLY A 10 -15.071 0.273 -1.311 1.00 0.00 C ATOM 135 C GLY A 10 -14.106 -0.474 -2.235 1.00 0.00 C ATOM 136 O GLY A 10 -12.933 -0.170 -2.282 1.00 0.00 O ATOM 0 H GLY A 10 -17.031 -0.079 -2.080 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -14.592 1.170 -0.920 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -15.325 -0.352 -0.455 1.00 0.00 H new ATOM 140 N GLN A 11 -14.591 -1.454 -2.964 1.00 0.00 N ATOM 141 CA GLN A 11 -13.699 -2.234 -3.883 1.00 0.00 C ATOM 142 C GLN A 11 -12.969 -1.306 -4.866 1.00 0.00 C ATOM 143 O GLN A 11 -11.812 -1.518 -5.171 1.00 0.00 O ATOM 144 CB GLN A 11 -14.628 -3.191 -4.641 1.00 0.00 C ATOM 145 CG GLN A 11 -13.849 -4.450 -5.036 1.00 0.00 C ATOM 146 CD GLN A 11 -14.767 -5.407 -5.801 1.00 0.00 C ATOM 147 OE1 GLN A 11 -14.694 -5.502 -7.010 1.00 0.00 O ATOM 148 NE2 GLN A 11 -15.634 -6.130 -5.143 1.00 0.00 N ATOM 0 H GLN A 11 -15.568 -1.747 -2.962 1.00 0.00 H new ATOM 0 HA GLN A 11 -12.927 -2.767 -3.328 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -15.481 -3.458 -4.017 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -15.025 -2.702 -5.530 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -12.993 -4.180 -5.654 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -13.457 -4.941 -4.145 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -15.697 -6.052 -4.128 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -16.248 -6.772 -5.644 1.00 0.00 H new ATOM 157 N ARG A 12 -13.631 -0.286 -5.362 1.00 0.00 N ATOM 158 CA ARG A 12 -12.966 0.650 -6.327 1.00 0.00 C ATOM 159 C ARG A 12 -11.744 1.316 -5.675 1.00 0.00 C ATOM 160 O ARG A 12 -10.684 1.403 -6.270 1.00 0.00 O ATOM 161 CB ARG A 12 -14.027 1.701 -6.675 1.00 0.00 C ATOM 162 CG ARG A 12 -13.976 2.009 -8.175 1.00 0.00 C ATOM 163 CD ARG A 12 -14.313 3.486 -8.411 1.00 0.00 C ATOM 164 NE ARG A 12 -13.046 4.097 -8.906 1.00 0.00 N ATOM 165 CZ ARG A 12 -12.350 4.886 -8.130 1.00 0.00 C ATOM 166 NH1 ARG A 12 -11.612 4.376 -7.181 1.00 0.00 N ATOM 167 NH2 ARG A 12 -12.395 6.179 -8.306 1.00 0.00 N ATOM 0 H ARG A 12 -14.601 -0.061 -5.141 1.00 0.00 H new ATOM 0 HA ARG A 12 -12.607 0.128 -7.214 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -15.017 1.336 -6.402 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -13.853 2.611 -6.101 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -12.985 1.785 -8.569 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -14.682 1.375 -8.711 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -15.115 3.596 -9.140 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -14.650 3.966 -7.492 1.00 0.00 H new ATOM 0 HE ARG A 12 -12.722 3.899 -9.852 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -11.580 3.365 -7.047 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -11.068 4.988 -6.574 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -12.973 6.573 -9.049 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -11.852 6.795 -7.701 1.00 0.00 H new ATOM 181 N ILE A 13 -11.884 1.786 -4.459 1.00 0.00 N ATOM 182 CA ILE A 13 -10.732 2.443 -3.767 1.00 0.00 C ATOM 183 C ILE A 13 -9.824 1.377 -3.136 1.00 0.00 C ATOM 184 O ILE A 13 -8.618 1.524 -3.112 1.00 0.00 O ATOM 185 CB ILE A 13 -11.363 3.349 -2.698 1.00 0.00 C ATOM 186 CG1 ILE A 13 -11.787 4.675 -3.342 1.00 0.00 C ATOM 187 CG2 ILE A 13 -10.350 3.637 -1.583 1.00 0.00 C ATOM 188 CD1 ILE A 13 -13.233 4.574 -3.833 1.00 0.00 C ATOM 0 H ILE A 13 -12.746 1.743 -3.916 1.00 0.00 H new ATOM 0 HA ILE A 13 -10.107 3.019 -4.449 1.00 0.00 H new ATOM 0 HB ILE A 13 -12.231 2.844 -2.274 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -11.694 5.486 -2.620 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -11.126 4.913 -4.175 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -10.809 4.280 -0.832 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -10.043 2.700 -1.120 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -9.478 4.137 -2.004 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -13.529 5.518 -4.290 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -13.312 3.774 -4.570 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -13.889 4.357 -2.990 1.00 0.00 H new ATOM 200 N ALA A 14 -10.394 0.305 -2.630 1.00 0.00 N ATOM 201 CA ALA A 14 -9.562 -0.773 -2.006 1.00 0.00 C ATOM 202 C ALA A 14 -8.494 -1.259 -2.996 1.00 0.00 C ATOM 203 O ALA A 14 -7.342 -1.406 -2.644 1.00 0.00 O ATOM 204 CB ALA A 14 -10.541 -1.903 -1.680 1.00 0.00 C ATOM 0 H ALA A 14 -11.399 0.132 -2.623 1.00 0.00 H new ATOM 0 HA ALA A 14 -9.038 -0.422 -1.117 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -10.001 -2.730 -1.219 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -11.302 -1.537 -0.991 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -11.018 -2.248 -2.598 1.00 0.00 H new ATOM 210 N GLU A 15 -8.872 -1.502 -4.229 1.00 0.00 N ATOM 211 CA GLU A 15 -7.880 -1.968 -5.249 1.00 0.00 C ATOM 212 C GLU A 15 -6.794 -0.903 -5.460 1.00 0.00 C ATOM 213 O GLU A 15 -5.615 -1.206 -5.505 1.00 0.00 O ATOM 214 CB GLU A 15 -8.693 -2.169 -6.533 1.00 0.00 C ATOM 215 CG GLU A 15 -7.902 -3.038 -7.516 1.00 0.00 C ATOM 216 CD GLU A 15 -8.105 -4.516 -7.174 1.00 0.00 C ATOM 217 OE1 GLU A 15 -9.110 -5.068 -7.592 1.00 0.00 O ATOM 218 OE2 GLU A 15 -7.254 -5.070 -6.498 1.00 0.00 O ATOM 0 H GLU A 15 -9.827 -1.397 -4.573 1.00 0.00 H new ATOM 0 HA GLU A 15 -7.372 -2.882 -4.942 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -9.647 -2.643 -6.300 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -8.919 -1.204 -6.986 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -8.231 -2.842 -8.536 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.843 -2.786 -7.469 1.00 0.00 H new ATOM 225 N MET A 16 -7.188 0.343 -5.583 1.00 0.00 N ATOM 226 CA MET A 16 -6.190 1.440 -5.787 1.00 0.00 C ATOM 227 C MET A 16 -5.320 1.612 -4.534 1.00 0.00 C ATOM 228 O MET A 16 -4.120 1.790 -4.627 1.00 0.00 O ATOM 229 CB MET A 16 -7.022 2.703 -6.041 1.00 0.00 C ATOM 230 CG MET A 16 -6.810 3.175 -7.481 1.00 0.00 C ATOM 231 SD MET A 16 -8.195 4.230 -7.980 1.00 0.00 S ATOM 232 CE MET A 16 -9.152 2.958 -8.840 1.00 0.00 C ATOM 0 H MET A 16 -8.161 0.647 -5.551 1.00 0.00 H new ATOM 0 HA MET A 16 -5.514 1.227 -6.615 1.00 0.00 H new ATOM 0 HB2 MET A 16 -8.078 2.496 -5.867 1.00 0.00 H new ATOM 0 HB3 MET A 16 -6.732 3.489 -5.343 1.00 0.00 H new ATOM 0 HG2 MET A 16 -5.873 3.725 -7.560 1.00 0.00 H new ATOM 0 HG3 MET A 16 -6.733 2.317 -8.149 1.00 0.00 H new ATOM 0 HE1 MET A 16 -10.135 3.353 -9.097 1.00 0.00 H new ATOM 0 HE2 MET A 16 -8.630 2.664 -9.751 1.00 0.00 H new ATOM 0 HE3 MET A 16 -9.268 2.090 -8.192 1.00 0.00 H new ATOM 242 N LEU A 17 -5.915 1.556 -3.367 1.00 0.00 N ATOM 243 CA LEU A 17 -5.121 1.712 -2.106 1.00 0.00 C ATOM 244 C LEU A 17 -4.281 0.457 -1.838 1.00 0.00 C ATOM 245 O LEU A 17 -3.246 0.521 -1.202 1.00 0.00 O ATOM 246 CB LEU A 17 -6.158 1.912 -0.996 1.00 0.00 C ATOM 247 CG LEU A 17 -5.531 2.701 0.157 1.00 0.00 C ATOM 248 CD1 LEU A 17 -5.594 4.199 -0.152 1.00 0.00 C ATOM 249 CD2 LEU A 17 -6.301 2.416 1.450 1.00 0.00 C ATOM 0 H LEU A 17 -6.915 1.409 -3.232 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.425 2.548 -2.167 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.025 2.446 -1.386 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -6.513 0.946 -0.638 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.491 2.398 0.278 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.147 4.759 0.670 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.046 4.404 -1.071 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.634 4.502 -0.274 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.855 2.978 2.271 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -7.341 2.717 1.328 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -6.256 1.350 1.673 1.00 0.00 H new ATOM 261 N LYS A 18 -4.722 -0.679 -2.320 1.00 0.00 N ATOM 262 CA LYS A 18 -3.962 -1.952 -2.105 1.00 0.00 C ATOM 263 C LYS A 18 -2.544 -1.831 -2.681 1.00 0.00 C ATOM 264 O LYS A 18 -1.570 -2.098 -2.003 1.00 0.00 O ATOM 265 CB LYS A 18 -4.765 -3.021 -2.855 1.00 0.00 C ATOM 266 CG LYS A 18 -4.151 -4.405 -2.616 1.00 0.00 C ATOM 267 CD LYS A 18 -5.241 -5.394 -2.178 1.00 0.00 C ATOM 268 CE LYS A 18 -6.401 -5.390 -3.188 1.00 0.00 C ATOM 269 NZ LYS A 18 -5.923 -6.185 -4.360 1.00 0.00 N ATOM 0 H LYS A 18 -5.583 -0.781 -2.858 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.849 -2.194 -1.048 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.802 -3.011 -2.518 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.774 -2.798 -3.922 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.670 -4.761 -3.527 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.377 -4.342 -1.851 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.822 -6.397 -2.099 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.610 -5.124 -1.188 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.298 -5.833 -2.755 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.658 -4.373 -3.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.238 -5.730 -5.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.884 -6.232 -4.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.313 -7.148 -4.309 1.00 0.00 H new ATOM 283 N SER A 19 -2.425 -1.424 -3.922 1.00 0.00 N ATOM 284 CA SER A 19 -1.068 -1.278 -4.541 1.00 0.00 C ATOM 285 C SER A 19 -0.250 -0.214 -3.795 1.00 0.00 C ATOM 286 O SER A 19 0.956 -0.323 -3.677 1.00 0.00 O ATOM 287 CB SER A 19 -1.324 -0.845 -5.985 1.00 0.00 C ATOM 288 OG SER A 19 -1.577 -1.995 -6.782 1.00 0.00 O ATOM 0 H SER A 19 -3.207 -1.187 -4.533 1.00 0.00 H new ATOM 0 HA SER A 19 -0.498 -2.206 -4.493 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.174 -0.165 -6.028 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.462 -0.302 -6.372 1.00 0.00 H new ATOM 0 HG SER A 19 -1.743 -1.721 -7.708 1.00 0.00 H new ATOM 294 N LYS A 20 -0.896 0.810 -3.289 1.00 0.00 N ATOM 295 CA LYS A 20 -0.154 1.876 -2.546 1.00 0.00 C ATOM 296 C LYS A 20 0.427 1.312 -1.243 1.00 0.00 C ATOM 297 O LYS A 20 1.584 1.519 -0.935 1.00 0.00 O ATOM 298 CB LYS A 20 -1.191 2.964 -2.245 1.00 0.00 C ATOM 299 CG LYS A 20 -0.988 4.147 -3.195 1.00 0.00 C ATOM 300 CD LYS A 20 -1.855 3.958 -4.443 1.00 0.00 C ATOM 301 CE LYS A 20 -1.264 4.760 -5.608 1.00 0.00 C ATOM 302 NZ LYS A 20 -1.683 6.173 -5.369 1.00 0.00 N ATOM 0 H LYS A 20 -1.904 0.953 -3.359 1.00 0.00 H new ATOM 0 HA LYS A 20 0.683 2.266 -3.125 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.198 2.562 -2.359 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.095 3.295 -1.211 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.252 5.078 -2.694 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.062 4.224 -3.477 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.907 2.901 -4.705 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.875 4.287 -4.243 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.178 4.671 -5.635 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.637 4.396 -6.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.196 6.528 -6.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.304 6.215 -4.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.842 6.761 -5.204 1.00 0.00 H new ATOM 316 N ILE A 21 -0.368 0.598 -0.480 1.00 0.00 N ATOM 317 CA ILE A 21 0.140 0.014 0.804 1.00 0.00 C ATOM 318 C ILE A 21 1.223 -1.036 0.521 1.00 0.00 C ATOM 319 O ILE A 21 2.164 -1.186 1.279 1.00 0.00 O ATOM 320 CB ILE A 21 -1.086 -0.626 1.477 1.00 0.00 C ATOM 321 CG1 ILE A 21 -2.076 0.471 1.891 1.00 0.00 C ATOM 322 CG2 ILE A 21 -0.646 -1.404 2.722 1.00 0.00 C ATOM 323 CD1 ILE A 21 -3.417 -0.162 2.273 1.00 0.00 C ATOM 0 H ILE A 21 -1.345 0.395 -0.690 1.00 0.00 H new ATOM 0 HA ILE A 21 0.597 0.769 1.444 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.565 -1.307 0.773 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.676 1.036 2.733 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -2.216 1.176 1.072 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.518 -1.856 3.196 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.056 -2.186 2.433 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.163 -0.724 3.424 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -4.118 0.620 2.567 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.818 -0.707 1.419 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.271 -0.850 3.106 1.00 0.00 H new ATOM 335 N GLN A 22 1.100 -1.754 -0.568 1.00 0.00 N ATOM 336 CA GLN A 22 2.126 -2.790 -0.913 1.00 0.00 C ATOM 337 C GLN A 22 3.483 -2.117 -1.164 1.00 0.00 C ATOM 338 O GLN A 22 4.505 -2.564 -0.676 1.00 0.00 O ATOM 339 CB GLN A 22 1.607 -3.464 -2.190 1.00 0.00 C ATOM 340 CG GLN A 22 2.369 -4.773 -2.429 1.00 0.00 C ATOM 341 CD GLN A 22 1.414 -5.963 -2.279 1.00 0.00 C ATOM 342 OE1 GLN A 22 0.957 -6.259 -1.194 1.00 0.00 O ATOM 343 NE2 GLN A 22 1.093 -6.666 -3.332 1.00 0.00 N ATOM 0 H GLN A 22 0.333 -1.668 -1.235 1.00 0.00 H new ATOM 0 HA GLN A 22 2.272 -3.514 -0.111 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.540 -3.665 -2.099 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.734 -2.797 -3.043 1.00 0.00 H new ATOM 0 HG2 GLN A 22 2.809 -4.772 -3.426 1.00 0.00 H new ATOM 0 HG3 GLN A 22 3.190 -4.862 -1.718 1.00 0.00 H new ATOM 0 HE21 GLN A 22 1.475 -6.420 -4.245 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.460 -7.461 -3.241 1.00 0.00 H new ATOM 352 N GLY A 23 3.494 -1.037 -1.910 1.00 0.00 N ATOM 353 CA GLY A 23 4.776 -0.320 -2.182 1.00 0.00 C ATOM 354 C GLY A 23 5.306 0.287 -0.878 1.00 0.00 C ATOM 355 O GLY A 23 6.497 0.282 -0.624 1.00 0.00 O ATOM 0 H GLY A 23 2.668 -0.623 -2.342 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.510 -1.010 -2.600 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.617 0.464 -2.923 1.00 0.00 H new ATOM 359 N LEU A 24 4.427 0.801 -0.047 1.00 0.00 N ATOM 360 CA LEU A 24 4.870 1.402 1.252 1.00 0.00 C ATOM 361 C LEU A 24 5.602 0.354 2.099 1.00 0.00 C ATOM 362 O LEU A 24 6.623 0.635 2.699 1.00 0.00 O ATOM 363 CB LEU A 24 3.582 1.854 1.953 1.00 0.00 C ATOM 364 CG LEU A 24 3.200 3.259 1.479 1.00 0.00 C ATOM 365 CD1 LEU A 24 1.764 3.570 1.905 1.00 0.00 C ATOM 366 CD2 LEU A 24 4.149 4.285 2.105 1.00 0.00 C ATOM 0 H LEU A 24 3.421 0.830 -0.214 1.00 0.00 H new ATOM 0 HA LEU A 24 5.561 2.232 1.103 1.00 0.00 H new ATOM 0 HB2 LEU A 24 2.774 1.155 1.736 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.725 1.851 3.034 1.00 0.00 H new ATOM 0 HG LEU A 24 3.276 3.307 0.393 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.493 4.570 1.567 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.087 2.841 1.461 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.688 3.521 2.991 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.877 5.285 1.768 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.073 4.235 3.191 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.173 4.066 1.802 1.00 0.00 H new ATOM 378 N LEU A 25 5.092 -0.855 2.140 1.00 0.00 N ATOM 379 CA LEU A 25 5.760 -1.933 2.937 1.00 0.00 C ATOM 380 C LEU A 25 7.120 -2.277 2.317 1.00 0.00 C ATOM 381 O LEU A 25 8.088 -2.504 3.018 1.00 0.00 O ATOM 382 CB LEU A 25 4.813 -3.137 2.869 1.00 0.00 C ATOM 383 CG LEU A 25 4.079 -3.289 4.205 1.00 0.00 C ATOM 384 CD1 LEU A 25 2.872 -2.348 4.235 1.00 0.00 C ATOM 385 CD2 LEU A 25 3.603 -4.735 4.365 1.00 0.00 C ATOM 0 H LEU A 25 4.241 -1.141 1.655 1.00 0.00 H new ATOM 0 HA LEU A 25 5.946 -1.629 3.967 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.094 -3.002 2.061 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.376 -4.043 2.647 1.00 0.00 H new ATOM 0 HG LEU A 25 4.756 -3.037 5.021 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.350 -2.456 5.186 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.211 -1.318 4.122 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.195 -2.599 3.418 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.081 -4.843 5.316 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.927 -4.988 3.549 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.462 -5.405 4.345 1.00 0.00 H new ATOM 397 N GLN A 26 7.201 -2.307 1.008 1.00 0.00 N ATOM 398 CA GLN A 26 8.503 -2.622 0.341 1.00 0.00 C ATOM 399 C GLN A 26 9.552 -1.564 0.712 1.00 0.00 C ATOM 400 O GLN A 26 10.728 -1.859 0.825 1.00 0.00 O ATOM 401 CB GLN A 26 8.213 -2.591 -1.162 1.00 0.00 C ATOM 402 CG GLN A 26 8.723 -3.883 -1.810 1.00 0.00 C ATOM 403 CD GLN A 26 9.773 -3.544 -2.870 1.00 0.00 C ATOM 404 OE1 GLN A 26 10.943 -3.817 -2.692 1.00 0.00 O ATOM 405 NE2 GLN A 26 9.403 -2.958 -3.975 1.00 0.00 N ATOM 0 H GLN A 26 6.423 -2.127 0.374 1.00 0.00 H new ATOM 0 HA GLN A 26 8.899 -3.589 0.651 1.00 0.00 H new ATOM 0 HB2 GLN A 26 7.142 -2.484 -1.334 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.697 -1.728 -1.618 1.00 0.00 H new ATOM 0 HG2 GLN A 26 9.154 -4.537 -1.052 1.00 0.00 H new ATOM 0 HG3 GLN A 26 7.894 -4.426 -2.265 1.00 0.00 H new ATOM 0 HE21 GLN A 26 8.421 -2.728 -4.126 1.00 0.00 H new ATOM 0 HE22 GLN A 26 10.096 -2.730 -4.688 1.00 0.00 H new ATOM 414 N GLN A 27 9.133 -0.338 0.915 1.00 0.00 N ATOM 415 CA GLN A 27 10.099 0.736 1.297 1.00 0.00 C ATOM 416 C GLN A 27 10.338 0.712 2.812 1.00 0.00 C ATOM 417 O GLN A 27 11.440 0.929 3.281 1.00 0.00 O ATOM 418 CB GLN A 27 9.433 2.050 0.875 1.00 0.00 C ATOM 419 CG GLN A 27 10.510 3.089 0.547 1.00 0.00 C ATOM 420 CD GLN A 27 10.909 2.965 -0.927 1.00 0.00 C ATOM 421 OE1 GLN A 27 10.284 3.552 -1.787 1.00 0.00 O ATOM 422 NE2 GLN A 27 11.929 2.222 -1.258 1.00 0.00 N ATOM 0 H GLN A 27 8.162 -0.036 0.832 1.00 0.00 H new ATOM 0 HA GLN A 27 11.070 0.607 0.818 1.00 0.00 H new ATOM 0 HB2 GLN A 27 8.796 1.884 0.006 1.00 0.00 H new ATOM 0 HB3 GLN A 27 8.791 2.417 1.675 1.00 0.00 H new ATOM 0 HG2 GLN A 27 10.136 4.092 0.750 1.00 0.00 H new ATOM 0 HG3 GLN A 27 11.381 2.939 1.184 1.00 0.00 H new ATOM 0 HE21 GLN A 27 12.455 1.728 -0.537 1.00 0.00 H new ATOM 0 HE22 GLN A 27 12.200 2.135 -2.237 1.00 0.00 H new ATOM 431 N ALA A 28 9.307 0.443 3.573 1.00 0.00 N ATOM 432 CA ALA A 28 9.449 0.394 5.063 1.00 0.00 C ATOM 433 C ALA A 28 10.312 -0.800 5.487 1.00 0.00 C ATOM 434 O ALA A 28 11.027 -0.736 6.469 1.00 0.00 O ATOM 435 CB ALA A 28 8.024 0.241 5.598 1.00 0.00 C ATOM 0 H ALA A 28 8.367 0.254 3.225 1.00 0.00 H new ATOM 0 HA ALA A 28 9.938 1.287 5.452 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.047 0.198 6.687 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.423 1.093 5.281 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.585 -0.677 5.208 1.00 0.00 H new ATOM 441 N SER A 29 10.250 -1.885 4.753 1.00 0.00 N ATOM 442 CA SER A 29 11.071 -3.086 5.109 1.00 0.00 C ATOM 443 C SER A 29 12.565 -2.729 5.098 1.00 0.00 C ATOM 444 O SER A 29 13.336 -3.236 5.892 1.00 0.00 O ATOM 445 CB SER A 29 10.752 -4.137 4.038 1.00 0.00 C ATOM 446 OG SER A 29 11.253 -3.707 2.777 1.00 0.00 O ATOM 0 H SER A 29 9.667 -1.991 3.923 1.00 0.00 H new ATOM 0 HA SER A 29 10.842 -3.456 6.108 1.00 0.00 H new ATOM 0 HB2 SER A 29 11.198 -5.094 4.310 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.675 -4.293 3.978 1.00 0.00 H new ATOM 0 HG SER A 29 10.752 -2.920 2.477 1.00 0.00 H new ATOM 452 N LYS A 30 12.972 -1.846 4.215 1.00 0.00 N ATOM 453 CA LYS A 30 14.410 -1.440 4.160 1.00 0.00 C ATOM 454 C LYS A 30 14.773 -0.627 5.410 1.00 0.00 C ATOM 455 O LYS A 30 15.862 -0.731 5.930 1.00 0.00 O ATOM 456 CB LYS A 30 14.550 -0.583 2.898 1.00 0.00 C ATOM 457 CG LYS A 30 15.068 -1.451 1.747 1.00 0.00 C ATOM 458 CD LYS A 30 15.474 -0.556 0.573 1.00 0.00 C ATOM 459 CE LYS A 30 15.875 -1.428 -0.623 1.00 0.00 C ATOM 460 NZ LYS A 30 15.021 -0.964 -1.754 1.00 0.00 N ATOM 0 H LYS A 30 12.368 -1.390 3.531 1.00 0.00 H new ATOM 0 HA LYS A 30 15.078 -2.301 4.131 1.00 0.00 H new ATOM 0 HB2 LYS A 30 13.587 -0.146 2.633 1.00 0.00 H new ATOM 0 HB3 LYS A 30 15.236 0.244 3.081 1.00 0.00 H new ATOM 0 HG2 LYS A 30 15.921 -2.042 2.079 1.00 0.00 H new ATOM 0 HG3 LYS A 30 14.297 -2.154 1.432 1.00 0.00 H new ATOM 0 HD2 LYS A 30 14.647 0.098 0.298 1.00 0.00 H new ATOM 0 HD3 LYS A 30 16.306 0.086 0.863 1.00 0.00 H new ATOM 0 HE2 LYS A 30 16.933 -1.312 -0.856 1.00 0.00 H new ATOM 0 HE3 LYS A 30 15.709 -2.484 -0.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 15.242 -1.518 -2.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 14.019 -1.093 -1.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 15.206 0.043 -1.938 1.00 0.00 H new ATOM 474 N GLN A 31 13.860 0.173 5.904 1.00 0.00 N ATOM 475 CA GLN A 31 14.155 0.977 7.131 1.00 0.00 C ATOM 476 C GLN A 31 14.379 0.046 8.334 1.00 0.00 C ATOM 477 O GLN A 31 15.095 0.381 9.259 1.00 0.00 O ATOM 478 CB GLN A 31 12.911 1.842 7.354 1.00 0.00 C ATOM 479 CG GLN A 31 13.076 3.181 6.627 1.00 0.00 C ATOM 480 CD GLN A 31 11.728 3.624 6.050 1.00 0.00 C ATOM 481 OE1 GLN A 31 11.633 3.945 4.883 1.00 0.00 O ATOM 482 NE2 GLN A 31 10.674 3.659 6.821 1.00 0.00 N ATOM 0 H GLN A 31 12.927 0.304 5.513 1.00 0.00 H new ATOM 0 HA GLN A 31 15.056 1.580 7.018 1.00 0.00 H new ATOM 0 HB2 GLN A 31 12.025 1.324 6.986 1.00 0.00 H new ATOM 0 HB3 GLN A 31 12.761 2.012 8.420 1.00 0.00 H new ATOM 0 HG2 GLN A 31 13.453 3.936 7.316 1.00 0.00 H new ATOM 0 HG3 GLN A 31 13.811 3.084 5.828 1.00 0.00 H new ATOM 0 HE21 GLN A 31 10.750 3.390 7.802 1.00 0.00 H new ATOM 0 HE22 GLN A 31 9.775 3.955 6.442 1.00 0.00 H new ATOM 491 N ALA A 32 13.763 -1.114 8.329 1.00 0.00 N ATOM 492 CA ALA A 32 13.927 -2.064 9.473 1.00 0.00 C ATOM 493 C ALA A 32 15.056 -3.075 9.212 1.00 0.00 C ATOM 494 O ALA A 32 15.845 -3.363 10.093 1.00 0.00 O ATOM 495 CB ALA A 32 12.581 -2.786 9.578 1.00 0.00 C ATOM 0 H ALA A 32 13.153 -1.442 7.580 1.00 0.00 H new ATOM 0 HA ALA A 32 14.197 -1.541 10.390 1.00 0.00 H new ATOM 0 HB1 ALA A 32 12.616 -3.504 10.397 1.00 0.00 H new ATOM 0 HB2 ALA A 32 11.792 -2.059 9.767 1.00 0.00 H new ATOM 0 HB3 ALA A 32 12.375 -3.310 8.645 1.00 0.00 H new ATOM 501 N GLN A 33 15.129 -3.635 8.026 1.00 0.00 N ATOM 502 CA GLN A 33 16.196 -4.651 7.735 1.00 0.00 C ATOM 503 C GLN A 33 17.294 -4.088 6.814 1.00 0.00 C ATOM 504 O GLN A 33 18.075 -4.835 6.255 1.00 0.00 O ATOM 505 CB GLN A 33 15.460 -5.802 7.041 1.00 0.00 C ATOM 506 CG GLN A 33 15.489 -7.046 7.934 1.00 0.00 C ATOM 507 CD GLN A 33 15.129 -8.283 7.105 1.00 0.00 C ATOM 508 OE1 GLN A 33 15.941 -9.171 6.936 1.00 0.00 O ATOM 509 NE2 GLN A 33 13.939 -8.380 6.577 1.00 0.00 N ATOM 0 H GLN A 33 14.499 -3.434 7.249 1.00 0.00 H new ATOM 0 HA GLN A 33 16.705 -4.961 8.648 1.00 0.00 H new ATOM 0 HB2 GLN A 33 14.429 -5.515 6.834 1.00 0.00 H new ATOM 0 HB3 GLN A 33 15.929 -6.020 6.081 1.00 0.00 H new ATOM 0 HG2 GLN A 33 16.479 -7.167 8.375 1.00 0.00 H new ATOM 0 HG3 GLN A 33 14.785 -6.931 8.758 1.00 0.00 H new ATOM 0 HE21 GLN A 33 13.256 -7.635 6.718 1.00 0.00 H new ATOM 0 HE22 GLN A 33 13.692 -9.200 6.024 1.00 0.00 H new ATOM 518 N ASP A 34 17.369 -2.788 6.652 1.00 0.00 N ATOM 519 CA ASP A 34 18.425 -2.198 5.769 1.00 0.00 C ATOM 520 C ASP A 34 18.747 -0.758 6.208 1.00 0.00 C ATOM 521 O ASP A 34 18.834 0.144 5.396 1.00 0.00 O ATOM 522 CB ASP A 34 17.820 -2.220 4.358 1.00 0.00 C ATOM 523 CG ASP A 34 18.888 -2.632 3.343 1.00 0.00 C ATOM 524 OD1 ASP A 34 19.017 -3.820 3.095 1.00 0.00 O ATOM 525 OD2 ASP A 34 19.561 -1.752 2.829 1.00 0.00 O ATOM 0 H ASP A 34 16.746 -2.111 7.092 1.00 0.00 H new ATOM 0 HA ASP A 34 19.362 -2.753 5.816 1.00 0.00 H new ATOM 0 HB2 ASP A 34 16.983 -2.917 4.322 1.00 0.00 H new ATOM 0 HB3 ASP A 34 17.426 -1.235 4.106 1.00 0.00 H new ATOM 530 N ILE A 35 18.928 -0.541 7.491 1.00 0.00 N ATOM 531 CA ILE A 35 19.245 0.839 7.991 1.00 0.00 C ATOM 532 C ILE A 35 20.623 1.304 7.478 1.00 0.00 C ATOM 533 O ILE A 35 20.904 2.487 7.416 1.00 0.00 O ATOM 534 CB ILE A 35 19.207 0.728 9.531 1.00 0.00 C ATOM 535 CG1 ILE A 35 18.474 1.945 10.119 1.00 0.00 C ATOM 536 CG2 ILE A 35 20.626 0.654 10.113 1.00 0.00 C ATOM 537 CD1 ILE A 35 19.215 3.237 9.760 1.00 0.00 C ATOM 0 H ILE A 35 18.870 -1.259 8.214 1.00 0.00 H new ATOM 0 HA ILE A 35 18.534 1.584 7.633 1.00 0.00 H new ATOM 0 HB ILE A 35 18.677 -0.187 9.796 1.00 0.00 H new ATOM 0 HG12 ILE A 35 17.454 1.984 9.736 1.00 0.00 H new ATOM 0 HG13 ILE A 35 18.404 1.847 11.202 1.00 0.00 H new ATOM 0 HG21 ILE A 35 20.570 0.576 11.199 1.00 0.00 H new ATOM 0 HG22 ILE A 35 21.138 -0.221 9.712 1.00 0.00 H new ATOM 0 HG23 ILE A 35 21.178 1.554 9.841 1.00 0.00 H new ATOM 0 HD11 ILE A 35 18.685 4.090 10.183 1.00 0.00 H new ATOM 0 HD12 ILE A 35 20.226 3.201 10.165 1.00 0.00 H new ATOM 0 HD13 ILE A 35 19.262 3.340 8.676 1.00 0.00 H new ATOM 549 N GLN A 36 21.472 0.382 7.097 1.00 0.00 N ATOM 550 CA GLN A 36 22.819 0.759 6.574 1.00 0.00 C ATOM 551 C GLN A 36 22.914 0.385 5.086 1.00 0.00 C ATOM 552 O GLN A 36 23.306 -0.717 4.748 1.00 0.00 O ATOM 553 CB GLN A 36 23.815 -0.052 7.410 1.00 0.00 C ATOM 554 CG GLN A 36 25.127 0.725 7.543 1.00 0.00 C ATOM 555 CD GLN A 36 25.939 0.164 8.713 1.00 0.00 C ATOM 556 OE1 GLN A 36 25.735 0.547 9.848 1.00 0.00 O ATOM 557 NE2 GLN A 36 26.858 -0.735 8.486 1.00 0.00 N ATOM 0 H GLN A 36 21.288 -0.621 7.126 1.00 0.00 H new ATOM 0 HA GLN A 36 23.017 1.828 6.649 1.00 0.00 H new ATOM 0 HB2 GLN A 36 23.398 -0.253 8.397 1.00 0.00 H new ATOM 0 HB3 GLN A 36 23.999 -1.018 6.939 1.00 0.00 H new ATOM 0 HG2 GLN A 36 25.701 0.650 6.620 1.00 0.00 H new ATOM 0 HG3 GLN A 36 24.920 1.783 7.705 1.00 0.00 H new ATOM 0 HE21 GLN A 36 27.031 -1.058 7.534 1.00 0.00 H new ATOM 0 HE22 GLN A 36 27.403 -1.114 9.260 1.00 0.00 H new ATOM 566 N PRO A 37 22.541 1.318 4.239 1.00 0.00 N ATOM 567 CA PRO A 37 22.575 1.077 2.773 1.00 0.00 C ATOM 568 C PRO A 37 24.023 1.019 2.266 1.00 0.00 C ATOM 569 O PRO A 37 24.699 2.027 2.165 1.00 0.00 O ATOM 570 CB PRO A 37 21.834 2.279 2.192 1.00 0.00 C ATOM 571 CG PRO A 37 21.978 3.355 3.219 1.00 0.00 C ATOM 572 CD PRO A 37 22.059 2.671 4.560 1.00 0.00 C ATOM 0 HA PRO A 37 22.122 0.128 2.486 1.00 0.00 H new ATOM 0 HB2 PRO A 37 22.264 2.584 1.238 1.00 0.00 H new ATOM 0 HB3 PRO A 37 20.785 2.046 2.009 1.00 0.00 H new ATOM 0 HG2 PRO A 37 22.873 3.949 3.034 1.00 0.00 H new ATOM 0 HG3 PRO A 37 21.129 4.038 3.184 1.00 0.00 H new ATOM 0 HD2 PRO A 37 22.743 3.190 5.232 1.00 0.00 H new ATOM 0 HD3 PRO A 37 21.087 2.642 5.053 1.00 0.00 H new ATOM 580 N ALA A 38 24.497 -0.159 1.946 1.00 0.00 N ATOM 581 CA ALA A 38 25.899 -0.300 1.440 1.00 0.00 C ATOM 582 C ALA A 38 25.991 0.097 -0.045 1.00 0.00 C ATOM 583 O ALA A 38 27.074 0.220 -0.589 1.00 0.00 O ATOM 584 CB ALA A 38 26.239 -1.781 1.618 1.00 0.00 C ATOM 0 H ALA A 38 23.973 -1.032 2.013 1.00 0.00 H new ATOM 0 HA ALA A 38 26.589 0.350 1.978 1.00 0.00 H new ATOM 0 HB1 ALA A 38 27.255 -1.966 1.269 1.00 0.00 H new ATOM 0 HB2 ALA A 38 26.164 -2.047 2.672 1.00 0.00 H new ATOM 0 HB3 ALA A 38 25.541 -2.387 1.040 1.00 0.00 H new ATOM 590 N MET A 39 24.872 0.294 -0.704 1.00 0.00 N ATOM 591 CA MET A 39 24.905 0.678 -2.149 1.00 0.00 C ATOM 592 C MET A 39 24.965 2.206 -2.290 1.00 0.00 C ATOM 593 O MET A 39 25.842 2.738 -2.944 1.00 0.00 O ATOM 594 CB MET A 39 23.601 0.132 -2.739 1.00 0.00 C ATOM 595 CG MET A 39 23.700 -1.390 -2.889 1.00 0.00 C ATOM 596 SD MET A 39 22.175 -2.158 -2.285 1.00 0.00 S ATOM 597 CE MET A 39 22.632 -2.236 -0.534 1.00 0.00 C ATOM 0 H MET A 39 23.939 0.205 -0.302 1.00 0.00 H new ATOM 0 HA MET A 39 25.780 0.278 -2.662 1.00 0.00 H new ATOM 0 HB2 MET A 39 22.762 0.390 -2.093 1.00 0.00 H new ATOM 0 HB3 MET A 39 23.409 0.591 -3.709 1.00 0.00 H new ATOM 0 HG2 MET A 39 23.863 -1.653 -3.934 1.00 0.00 H new ATOM 0 HG3 MET A 39 24.556 -1.766 -2.329 1.00 0.00 H new ATOM 0 HE1 MET A 39 22.217 -3.141 -0.090 1.00 0.00 H new ATOM 0 HE2 MET A 39 23.718 -2.252 -0.442 1.00 0.00 H new ATOM 0 HE3 MET A 39 22.236 -1.363 -0.015 1.00 0.00 H new ATOM 607 N GLN A 40 24.042 2.908 -1.679 1.00 0.00 N ATOM 608 CA GLN A 40 24.040 4.400 -1.772 1.00 0.00 C ATOM 609 C GLN A 40 23.468 5.013 -0.487 1.00 0.00 C ATOM 610 O GLN A 40 22.420 4.566 -0.050 1.00 0.00 O ATOM 611 CB GLN A 40 23.145 4.722 -2.972 1.00 0.00 C ATOM 612 CG GLN A 40 23.265 6.209 -3.320 1.00 0.00 C ATOM 613 CD GLN A 40 21.946 6.918 -3.003 1.00 0.00 C ATOM 614 OE1 GLN A 40 21.075 7.008 -3.845 1.00 0.00 O ATOM 615 NE2 GLN A 40 21.757 7.427 -1.815 1.00 0.00 N ATOM 616 OXT GLN A 40 24.089 5.925 0.035 1.00 0.00 O ATOM 0 H GLN A 40 23.288 2.510 -1.119 1.00 0.00 H new ATOM 0 HA GLN A 40 25.044 4.808 -1.894 1.00 0.00 H new ATOM 0 HB2 GLN A 40 23.435 4.113 -3.828 1.00 0.00 H new ATOM 0 HB3 GLN A 40 22.109 4.475 -2.742 1.00 0.00 H new ATOM 0 HG2 GLN A 40 24.078 6.661 -2.752 1.00 0.00 H new ATOM 0 HG3 GLN A 40 23.509 6.327 -4.376 1.00 0.00 H new ATOM 0 HE21 GLN A 40 22.487 7.353 -1.106 1.00 0.00 H new ATOM 0 HE22 GLN A 40 20.880 7.899 -1.596 1.00 0.00 H new TER 625 GLN A 40