USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 306 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 34 LYS NZ :NH3+ 132:sc= 0.148 (180deg=-0.677!) USER MOD Set 1.2: A 36 GLN : amide:sc= 0.0933 K(o=0.24,f=-0.91) USER MOD Single : A 1 THR N :NH3+ -141:sc= 0.186 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 55:sc= 0.134 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0584 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0.49 K(o=0.49,f=-1.9!) USER MOD Single : A 24 CYS SG : rot -21:sc= 0.0189 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.659 USER MOD Single : A 29 SER OG : rot 178:sc= 0.342 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -29.670 3.758 6.497 1.00 0.00 N ATOM 2 CA THR A 1 -28.664 4.833 6.397 1.00 0.00 C ATOM 3 C THR A 1 -27.253 4.286 6.585 1.00 0.00 C ATOM 4 O THR A 1 -26.768 4.152 7.707 1.00 0.00 O ATOM 5 CB THR A 1 -28.942 5.932 7.439 1.00 0.00 C ATOM 6 OG1 THR A 1 -29.352 5.336 8.678 1.00 0.00 O ATOM 7 CG2 THR A 1 -30.018 6.887 6.949 1.00 0.00 C ATOM 0 H1 THR A 1 -30.418 3.916 5.792 1.00 0.00 H new ATOM 0 H2 THR A 1 -29.215 2.840 6.320 1.00 0.00 H new ATOM 0 H3 THR A 1 -30.086 3.760 7.450 1.00 0.00 H new ATOM 0 HA THR A 1 -28.737 5.263 5.398 1.00 0.00 H new ATOM 0 HB THR A 1 -28.023 6.498 7.592 1.00 0.00 H new ATOM 0 HG1 THR A 1 -28.680 4.682 8.965 1.00 0.00 H new ATOM 0 HG21 THR A 1 -30.195 7.653 7.703 1.00 0.00 H new ATOM 0 HG22 THR A 1 -29.691 7.359 6.022 1.00 0.00 H new ATOM 0 HG23 THR A 1 -30.940 6.335 6.769 1.00 0.00 H new ATOM 17 N TRP A 2 -26.605 3.951 5.479 1.00 0.00 N ATOM 18 CA TRP A 2 -25.236 3.462 5.511 1.00 0.00 C ATOM 19 C TRP A 2 -24.398 4.176 4.464 1.00 0.00 C ATOM 20 O TRP A 2 -24.544 3.933 3.264 1.00 0.00 O ATOM 21 CB TRP A 2 -25.185 1.948 5.289 1.00 0.00 C ATOM 22 CG TRP A 2 -25.691 1.164 6.461 1.00 0.00 C ATOM 23 CD1 TRP A 2 -26.973 0.758 6.682 1.00 0.00 C ATOM 24 CD2 TRP A 2 -24.924 0.700 7.579 1.00 0.00 C ATOM 25 NE1 TRP A 2 -27.051 0.065 7.866 1.00 0.00 N ATOM 26 CE2 TRP A 2 -25.807 0.017 8.436 1.00 0.00 C ATOM 27 CE3 TRP A 2 -23.576 0.794 7.938 1.00 0.00 C ATOM 28 CZ2 TRP A 2 -25.386 -0.568 9.627 1.00 0.00 C ATOM 29 CZ3 TRP A 2 -23.159 0.213 9.122 1.00 0.00 C ATOM 30 CH2 TRP A 2 -24.063 -0.460 9.954 1.00 0.00 C ATOM 0 H TRP A 2 -27.009 4.010 4.544 1.00 0.00 H new ATOM 0 HA TRP A 2 -24.825 3.673 6.498 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -25.776 1.696 4.409 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -24.157 1.652 5.078 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -27.806 0.953 6.023 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -27.898 -0.347 8.257 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -22.873 1.311 7.302 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -26.080 -1.089 10.270 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -22.120 0.279 9.410 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -23.707 -0.903 10.873 1.00 0.00 H new ATOM 41 N SER A 3 -23.537 5.067 4.921 1.00 0.00 N ATOM 42 CA SER A 3 -22.681 5.830 4.032 1.00 0.00 C ATOM 43 C SER A 3 -21.470 5.002 3.607 1.00 0.00 C ATOM 44 O SER A 3 -20.332 5.295 3.981 1.00 0.00 O ATOM 45 CB SER A 3 -22.242 7.120 4.724 1.00 0.00 C ATOM 46 OG SER A 3 -23.372 7.872 5.149 1.00 0.00 O ATOM 0 H SER A 3 -23.412 5.281 5.910 1.00 0.00 H new ATOM 0 HA SER A 3 -23.241 6.086 3.133 1.00 0.00 H new ATOM 0 HB2 SER A 3 -21.613 6.882 5.582 1.00 0.00 H new ATOM 0 HB3 SER A 3 -21.637 7.717 4.041 1.00 0.00 H new ATOM 0 HG SER A 3 -23.071 8.693 5.591 1.00 0.00 H new ATOM 52 N GLY A 4 -21.728 3.964 2.819 1.00 0.00 N ATOM 53 CA GLY A 4 -20.669 3.092 2.356 1.00 0.00 C ATOM 54 C GLY A 4 -19.981 3.631 1.120 1.00 0.00 C ATOM 55 O GLY A 4 -19.848 2.928 0.117 1.00 0.00 O ATOM 0 H GLY A 4 -22.660 3.711 2.491 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -19.934 2.962 3.151 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -21.081 2.107 2.139 1.00 0.00 H new ATOM 59 N THR A 5 -19.540 4.876 1.199 1.00 0.00 N ATOM 60 CA THR A 5 -18.881 5.537 0.089 1.00 0.00 C ATOM 61 C THR A 5 -17.421 5.109 -0.017 1.00 0.00 C ATOM 62 O THR A 5 -16.957 4.706 -1.083 1.00 0.00 O ATOM 63 CB THR A 5 -18.961 7.061 0.250 1.00 0.00 C ATOM 64 OG1 THR A 5 -18.722 7.409 1.621 1.00 0.00 O ATOM 65 CG2 THR A 5 -20.319 7.585 -0.181 1.00 0.00 C ATOM 0 H THR A 5 -19.630 5.455 2.034 1.00 0.00 H new ATOM 0 HA THR A 5 -19.396 5.244 -0.826 1.00 0.00 H new ATOM 0 HB THR A 5 -18.202 7.516 -0.387 1.00 0.00 H new ATOM 0 HG1 THR A 5 -18.771 8.382 1.725 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.348 8.667 -0.056 1.00 0.00 H new ATOM 0 HG22 THR A 5 -20.490 7.336 -1.228 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.096 7.129 0.432 1.00 0.00 H new ATOM 73 N LYS A 6 -16.702 5.194 1.094 1.00 0.00 N ATOM 74 CA LYS A 6 -15.297 4.814 1.125 1.00 0.00 C ATOM 75 C LYS A 6 -15.083 3.572 1.982 1.00 0.00 C ATOM 76 O LYS A 6 -13.948 3.178 2.233 1.00 0.00 O ATOM 77 CB LYS A 6 -14.448 5.961 1.676 1.00 0.00 C ATOM 78 CG LYS A 6 -14.574 7.249 0.885 1.00 0.00 C ATOM 79 CD LYS A 6 -13.713 8.347 1.485 1.00 0.00 C ATOM 80 CE LYS A 6 -13.794 9.629 0.674 1.00 0.00 C ATOM 81 NZ LYS A 6 -12.986 10.722 1.276 1.00 0.00 N ATOM 0 H LYS A 6 -17.070 5.523 1.987 1.00 0.00 H new ATOM 0 HA LYS A 6 -14.991 4.592 0.103 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -14.737 6.151 2.710 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -13.402 5.654 1.688 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -14.277 7.074 -0.149 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -15.616 7.568 0.868 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -14.033 8.543 2.508 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -12.677 8.012 1.534 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -13.446 9.438 -0.341 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -14.834 9.946 0.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.069 11.578 0.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -13.334 10.923 2.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.989 10.431 1.323 1.00 0.00 H new ATOM 95 N LYS A 7 -16.170 2.945 2.412 1.00 0.00 N ATOM 96 CA LYS A 7 -16.081 1.798 3.314 1.00 0.00 C ATOM 97 C LYS A 7 -15.417 0.597 2.643 1.00 0.00 C ATOM 98 O LYS A 7 -14.827 -0.247 3.312 1.00 0.00 O ATOM 99 CB LYS A 7 -17.464 1.418 3.840 1.00 0.00 C ATOM 100 CG LYS A 7 -18.103 2.498 4.702 1.00 0.00 C ATOM 101 CD LYS A 7 -17.233 2.869 5.898 1.00 0.00 C ATOM 102 CE LYS A 7 -16.967 1.675 6.799 1.00 0.00 C ATOM 103 NZ LYS A 7 -16.191 2.053 8.008 1.00 0.00 N ATOM 0 H LYS A 7 -17.121 3.208 2.154 1.00 0.00 H new ATOM 0 HA LYS A 7 -15.453 2.094 4.155 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -18.119 1.203 2.996 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -17.383 0.500 4.422 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -18.282 3.386 4.096 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -19.074 2.152 5.055 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -16.285 3.275 5.545 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -17.723 3.655 6.473 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -17.915 1.230 7.101 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -16.421 0.914 6.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -16.031 1.210 8.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -15.275 2.454 7.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -16.723 2.760 8.555 1.00 0.00 H new ATOM 117 N ARG A 8 -15.512 0.518 1.326 1.00 0.00 N ATOM 118 CA ARG A 8 -14.813 -0.520 0.582 1.00 0.00 C ATOM 119 C ARG A 8 -13.602 0.071 -0.125 1.00 0.00 C ATOM 120 O ARG A 8 -12.659 -0.640 -0.459 1.00 0.00 O ATOM 121 CB ARG A 8 -15.740 -1.203 -0.428 1.00 0.00 C ATOM 122 CG ARG A 8 -16.545 -2.365 0.146 1.00 0.00 C ATOM 123 CD ARG A 8 -17.512 -1.921 1.233 1.00 0.00 C ATOM 124 NE ARG A 8 -18.518 -0.986 0.731 1.00 0.00 N ATOM 125 CZ ARG A 8 -19.707 -0.792 1.302 1.00 0.00 C ATOM 126 NH1 ARG A 8 -20.068 -1.504 2.362 1.00 0.00 N ATOM 127 NH2 ARG A 8 -20.545 0.103 0.794 1.00 0.00 N ATOM 0 H ARG A 8 -16.063 1.156 0.751 1.00 0.00 H new ATOM 0 HA ARG A 8 -14.478 -1.278 1.291 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -16.430 -0.461 -0.830 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -15.142 -1.568 -1.263 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -17.102 -2.849 -0.656 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -15.862 -3.110 0.554 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -18.009 -2.795 1.654 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -16.954 -1.451 2.043 1.00 0.00 H new ATOM 0 HE ARG A 8 -18.296 -0.449 -0.108 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -19.434 -2.205 2.745 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -20.979 -1.350 2.794 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -20.279 0.640 -0.031 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -21.455 0.254 1.229 1.00 0.00 H new ATOM 141 N ALA A 9 -13.624 1.380 -0.329 1.00 0.00 N ATOM 142 CA ALA A 9 -12.505 2.071 -0.951 1.00 0.00 C ATOM 143 C ALA A 9 -11.309 2.125 -0.005 1.00 0.00 C ATOM 144 O ALA A 9 -10.160 2.093 -0.442 1.00 0.00 O ATOM 145 CB ALA A 9 -12.909 3.475 -1.371 1.00 0.00 C ATOM 0 H ALA A 9 -14.405 1.985 -0.073 1.00 0.00 H new ATOM 0 HA ALA A 9 -12.215 1.512 -1.841 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -12.058 3.975 -1.834 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -13.730 3.419 -2.086 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -13.229 4.039 -0.495 1.00 0.00 H new ATOM 151 N GLN A 10 -11.589 2.188 1.295 1.00 0.00 N ATOM 152 CA GLN A 10 -10.536 2.252 2.302 1.00 0.00 C ATOM 153 C GLN A 10 -9.660 1.008 2.269 1.00 0.00 C ATOM 154 O GLN A 10 -8.474 1.067 2.588 1.00 0.00 O ATOM 155 CB GLN A 10 -11.123 2.478 3.707 1.00 0.00 C ATOM 156 CG GLN A 10 -12.200 1.485 4.136 1.00 0.00 C ATOM 157 CD GLN A 10 -11.646 0.159 4.621 1.00 0.00 C ATOM 158 OE1 GLN A 10 -10.541 0.091 5.155 1.00 0.00 O ATOM 159 NE2 GLN A 10 -12.415 -0.904 4.449 1.00 0.00 N ATOM 0 H GLN A 10 -12.536 2.196 1.674 1.00 0.00 H new ATOM 0 HA GLN A 10 -9.904 3.107 2.062 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -10.310 2.441 4.432 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -11.542 3.483 3.749 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -12.798 1.931 4.930 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -12.870 1.304 3.296 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -13.326 -0.807 4.001 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -12.096 -1.820 4.764 1.00 0.00 H new ATOM 168 N ARG A 11 -10.238 -0.113 1.858 1.00 0.00 N ATOM 169 CA ARG A 11 -9.483 -1.352 1.770 1.00 0.00 C ATOM 170 C ARG A 11 -8.506 -1.266 0.601 1.00 0.00 C ATOM 171 O ARG A 11 -7.398 -1.790 0.662 1.00 0.00 O ATOM 172 CB ARG A 11 -10.415 -2.564 1.619 1.00 0.00 C ATOM 173 CG ARG A 11 -10.832 -2.862 0.188 1.00 0.00 C ATOM 174 CD ARG A 11 -11.682 -4.114 0.107 1.00 0.00 C ATOM 175 NE ARG A 11 -12.015 -4.458 -1.271 1.00 0.00 N ATOM 176 CZ ARG A 11 -12.349 -5.682 -1.670 1.00 0.00 C ATOM 177 NH1 ARG A 11 -12.438 -6.675 -0.791 1.00 0.00 N ATOM 178 NH2 ARG A 11 -12.612 -5.907 -2.949 1.00 0.00 N ATOM 0 H ARG A 11 -11.217 -0.189 1.583 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.924 -1.490 2.695 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -9.918 -3.443 2.030 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.310 -2.395 2.218 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -11.390 -2.016 -0.213 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -9.944 -2.983 -0.433 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -11.149 -4.945 0.570 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -12.600 -3.967 0.676 1.00 0.00 H new ATOM 0 HE ARG A 11 -11.990 -3.716 -1.970 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -12.250 -6.501 0.196 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -12.695 -7.611 -1.104 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -12.558 -5.143 -3.623 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.869 -6.844 -3.260 1.00 0.00 H new ATOM 192 N ILE A 12 -8.919 -0.562 -0.453 1.00 0.00 N ATOM 193 CA ILE A 12 -8.066 -0.346 -1.614 1.00 0.00 C ATOM 194 C ILE A 12 -6.922 0.588 -1.239 1.00 0.00 C ATOM 195 O ILE A 12 -5.797 0.447 -1.720 1.00 0.00 O ATOM 196 CB ILE A 12 -8.858 0.255 -2.799 1.00 0.00 C ATOM 197 CG1 ILE A 12 -10.060 -0.633 -3.139 1.00 0.00 C ATOM 198 CG2 ILE A 12 -7.955 0.419 -4.017 1.00 0.00 C ATOM 199 CD1 ILE A 12 -10.935 -0.075 -4.241 1.00 0.00 C ATOM 0 H ILE A 12 -9.841 -0.132 -0.523 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.673 -1.313 -1.928 1.00 0.00 H new ATOM 0 HB ILE A 12 -9.224 1.240 -2.508 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -9.700 -1.618 -3.436 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -10.664 -0.771 -2.242 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.529 0.843 -4.841 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.128 1.085 -3.770 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.561 -0.554 -4.312 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -11.765 -0.757 -4.427 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -11.325 0.897 -3.939 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -10.346 0.037 -5.152 1.00 0.00 H new ATOM 211 N LEU A 13 -7.222 1.534 -0.359 1.00 0.00 N ATOM 212 CA LEU A 13 -6.215 2.441 0.160 1.00 0.00 C ATOM 213 C LEU A 13 -5.147 1.664 0.918 1.00 0.00 C ATOM 214 O LEU A 13 -3.971 2.016 0.881 1.00 0.00 O ATOM 215 CB LEU A 13 -6.850 3.492 1.078 1.00 0.00 C ATOM 216 CG LEU A 13 -7.976 4.320 0.453 1.00 0.00 C ATOM 217 CD1 LEU A 13 -8.523 5.320 1.457 1.00 0.00 C ATOM 218 CD2 LEU A 13 -7.488 5.039 -0.794 1.00 0.00 C ATOM 0 H LEU A 13 -8.160 1.691 0.010 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.751 2.954 -0.683 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.241 2.988 1.962 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.069 4.172 1.418 1.00 0.00 H new ATOM 0 HG LEU A 13 -8.778 3.640 0.166 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.322 5.899 0.995 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.915 4.788 2.324 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.725 5.991 1.774 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.304 5.621 -1.221 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -6.666 5.705 -0.532 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.143 4.307 -1.524 1.00 0.00 H new ATOM 230 N ILE A 14 -5.564 0.608 1.609 1.00 0.00 N ATOM 231 CA ILE A 14 -4.629 -0.277 2.286 1.00 0.00 C ATOM 232 C ILE A 14 -3.769 -1.023 1.274 1.00 0.00 C ATOM 233 O ILE A 14 -2.571 -1.204 1.478 1.00 0.00 O ATOM 234 CB ILE A 14 -5.370 -1.288 3.178 1.00 0.00 C ATOM 235 CG1 ILE A 14 -6.260 -0.541 4.173 1.00 0.00 C ATOM 236 CG2 ILE A 14 -4.383 -2.192 3.911 1.00 0.00 C ATOM 237 CD1 ILE A 14 -5.492 0.337 5.143 1.00 0.00 C ATOM 0 H ILE A 14 -6.544 0.346 1.714 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.988 0.340 2.916 1.00 0.00 H new ATOM 0 HB ILE A 14 -5.995 -1.921 2.548 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -6.968 0.077 3.620 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -6.845 -1.266 4.739 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -4.931 -2.898 4.535 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -3.783 -2.740 3.185 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -3.730 -1.585 4.538 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.191 0.833 5.816 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.804 -0.277 5.723 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.929 1.087 4.587 1.00 0.00 H new ATOM 249 N PHE A 15 -4.383 -1.435 0.173 1.00 0.00 N ATOM 250 CA PHE A 15 -3.665 -2.144 -0.881 1.00 0.00 C ATOM 251 C PHE A 15 -2.599 -1.243 -1.495 1.00 0.00 C ATOM 252 O PHE A 15 -1.462 -1.667 -1.721 1.00 0.00 O ATOM 253 CB PHE A 15 -4.630 -2.630 -1.968 1.00 0.00 C ATOM 254 CG PHE A 15 -5.735 -3.523 -1.461 1.00 0.00 C ATOM 255 CD1 PHE A 15 -5.603 -4.216 -0.267 1.00 0.00 C ATOM 256 CD2 PHE A 15 -6.912 -3.656 -2.181 1.00 0.00 C ATOM 257 CE1 PHE A 15 -6.622 -5.024 0.198 1.00 0.00 C ATOM 258 CE2 PHE A 15 -7.936 -4.464 -1.719 1.00 0.00 C ATOM 259 CZ PHE A 15 -7.790 -5.148 -0.528 1.00 0.00 C ATOM 0 H PHE A 15 -5.375 -1.291 -0.015 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.181 -3.013 -0.435 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -5.074 -1.763 -2.457 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -4.063 -3.168 -2.727 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.692 -4.123 0.306 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -7.031 -3.123 -3.113 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.505 -5.559 1.129 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -8.848 -4.560 -2.289 1.00 0.00 H new ATOM 0 HZ PHE A 15 -8.588 -5.779 -0.165 1.00 0.00 H new ATOM 269 N LEU A 16 -2.967 0.008 -1.750 1.00 0.00 N ATOM 270 CA LEU A 16 -2.031 0.986 -2.281 1.00 0.00 C ATOM 271 C LEU A 16 -0.988 1.327 -1.216 1.00 0.00 C ATOM 272 O LEU A 16 0.168 1.603 -1.527 1.00 0.00 O ATOM 273 CB LEU A 16 -2.793 2.229 -2.793 1.00 0.00 C ATOM 274 CG LEU A 16 -3.051 3.359 -1.792 1.00 0.00 C ATOM 275 CD1 LEU A 16 -1.818 4.231 -1.647 1.00 0.00 C ATOM 276 CD2 LEU A 16 -4.236 4.197 -2.245 1.00 0.00 C ATOM 0 H LEU A 16 -3.909 0.367 -1.596 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.498 0.570 -3.136 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.235 2.644 -3.633 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.756 1.897 -3.182 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.280 2.919 -0.821 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.019 5.029 -0.932 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.984 3.626 -1.291 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.564 4.666 -2.614 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.411 4.998 -1.527 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.024 4.628 -3.224 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.123 3.567 -2.310 1.00 0.00 H new ATOM 288 N LEU A 17 -1.407 1.278 0.046 1.00 0.00 N ATOM 289 CA LEU A 17 -0.511 1.498 1.174 1.00 0.00 C ATOM 290 C LEU A 17 0.583 0.432 1.172 1.00 0.00 C ATOM 291 O LEU A 17 1.769 0.744 1.298 1.00 0.00 O ATOM 292 CB LEU A 17 -1.318 1.462 2.484 1.00 0.00 C ATOM 293 CG LEU A 17 -0.642 2.060 3.724 1.00 0.00 C ATOM 294 CD1 LEU A 17 -1.665 2.262 4.831 1.00 0.00 C ATOM 295 CD2 LEU A 17 0.483 1.165 4.216 1.00 0.00 C ATOM 0 H LEU A 17 -2.372 1.086 0.313 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.037 2.476 1.089 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.257 1.990 2.320 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.570 0.424 2.701 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.217 3.025 3.447 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.174 2.687 5.707 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.445 2.941 4.486 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.110 1.303 5.094 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.945 1.612 5.096 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.082 0.185 4.475 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.230 1.054 3.430 1.00 0.00 H new ATOM 307 N GLU A 18 0.172 -0.821 1.012 1.00 0.00 N ATOM 308 CA GLU A 18 1.108 -1.938 0.940 1.00 0.00 C ATOM 309 C GLU A 18 2.014 -1.799 -0.275 1.00 0.00 C ATOM 310 O GLU A 18 3.198 -2.131 -0.224 1.00 0.00 O ATOM 311 CB GLU A 18 0.356 -3.264 0.873 1.00 0.00 C ATOM 312 CG GLU A 18 -0.575 -3.490 2.046 1.00 0.00 C ATOM 313 CD GLU A 18 -1.239 -4.844 1.993 1.00 0.00 C ATOM 314 OE1 GLU A 18 -2.175 -5.024 1.190 1.00 0.00 O ATOM 315 OE2 GLU A 18 -0.815 -5.746 2.741 1.00 0.00 O ATOM 0 H GLU A 18 -0.808 -1.090 0.929 1.00 0.00 H new ATOM 0 HA GLU A 18 1.721 -1.924 1.841 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.221 -3.299 -0.051 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.077 -4.080 0.829 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.014 -3.398 2.976 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.339 -2.713 2.057 1.00 0.00 H new ATOM 322 N PHE A 19 1.445 -1.300 -1.366 1.00 0.00 N ATOM 323 CA PHE A 19 2.210 -1.033 -2.573 1.00 0.00 C ATOM 324 C PHE A 19 3.330 -0.045 -2.271 1.00 0.00 C ATOM 325 O PHE A 19 4.460 -0.217 -2.716 1.00 0.00 O ATOM 326 CB PHE A 19 1.295 -0.473 -3.664 1.00 0.00 C ATOM 327 CG PHE A 19 1.985 -0.239 -4.979 1.00 0.00 C ATOM 328 CD1 PHE A 19 2.648 0.953 -5.227 1.00 0.00 C ATOM 329 CD2 PHE A 19 1.969 -1.210 -5.967 1.00 0.00 C ATOM 330 CE1 PHE A 19 3.282 1.170 -6.432 1.00 0.00 C ATOM 331 CE2 PHE A 19 2.602 -0.997 -7.175 1.00 0.00 C ATOM 332 CZ PHE A 19 3.259 0.194 -7.408 1.00 0.00 C ATOM 0 H PHE A 19 0.453 -1.072 -1.437 1.00 0.00 H new ATOM 0 HA PHE A 19 2.647 -1.966 -2.927 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.466 -1.163 -3.818 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.867 0.468 -3.317 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.668 1.721 -4.467 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.456 -2.144 -5.790 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.796 2.103 -6.612 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.583 -1.762 -7.937 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.755 0.362 -8.353 1.00 0.00 H new ATOM 342 N LEU A 20 3.006 0.981 -1.494 1.00 0.00 N ATOM 343 CA LEU A 20 3.979 1.998 -1.117 1.00 0.00 C ATOM 344 C LEU A 20 5.073 1.424 -0.219 1.00 0.00 C ATOM 345 O LEU A 20 6.170 1.973 -0.147 1.00 0.00 O ATOM 346 CB LEU A 20 3.279 3.158 -0.415 1.00 0.00 C ATOM 347 CG LEU A 20 2.201 3.860 -1.239 1.00 0.00 C ATOM 348 CD1 LEU A 20 1.501 4.912 -0.400 1.00 0.00 C ATOM 349 CD2 LEU A 20 2.800 4.484 -2.490 1.00 0.00 C ATOM 0 H LEU A 20 2.072 1.131 -1.111 1.00 0.00 H new ATOM 0 HA LEU A 20 4.453 2.360 -2.029 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.827 2.786 0.504 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.030 3.893 -0.126 1.00 0.00 H new ATOM 0 HG LEU A 20 1.466 3.118 -1.550 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.735 5.405 -0.999 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.036 4.438 0.464 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.228 5.650 -0.062 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.015 4.978 -3.062 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.557 5.215 -2.205 1.00 0.00 H new ATOM 0 HD23 LEU A 20 3.259 3.706 -3.101 1.00 0.00 H new ATOM 361 N LEU A 21 4.774 0.327 0.472 1.00 0.00 N ATOM 362 CA LEU A 21 5.773 -0.351 1.294 1.00 0.00 C ATOM 363 C LEU A 21 6.771 -1.063 0.397 1.00 0.00 C ATOM 364 O LEU A 21 7.981 -1.014 0.621 1.00 0.00 O ATOM 365 CB LEU A 21 5.111 -1.364 2.228 1.00 0.00 C ATOM 366 CG LEU A 21 3.990 -0.806 3.100 1.00 0.00 C ATOM 367 CD1 LEU A 21 3.350 -1.916 3.915 1.00 0.00 C ATOM 368 CD2 LEU A 21 4.513 0.291 4.014 1.00 0.00 C ATOM 0 H LEU A 21 3.852 -0.110 0.480 1.00 0.00 H new ATOM 0 HA LEU A 21 6.287 0.395 1.900 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.710 -2.181 1.627 1.00 0.00 H new ATOM 0 HB3 LEU A 21 5.876 -1.791 2.876 1.00 0.00 H new ATOM 0 HG LEU A 21 3.232 -0.373 2.447 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.552 -1.501 4.531 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.936 -2.668 3.243 1.00 0.00 H new ATOM 0 HD13 LEU A 21 4.102 -2.377 4.556 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.697 0.674 4.626 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.292 -0.114 4.660 1.00 0.00 H new ATOM 0 HD23 LEU A 21 4.926 1.100 3.412 1.00 0.00 H new ATOM 380 N ASP A 22 6.242 -1.719 -0.624 1.00 0.00 N ATOM 381 CA ASP A 22 7.066 -2.400 -1.617 1.00 0.00 C ATOM 382 C ASP A 22 7.828 -1.382 -2.462 1.00 0.00 C ATOM 383 O ASP A 22 9.003 -1.564 -2.765 1.00 0.00 O ATOM 384 CB ASP A 22 6.190 -3.285 -2.510 1.00 0.00 C ATOM 385 CG ASP A 22 6.962 -3.937 -3.642 1.00 0.00 C ATOM 386 OD1 ASP A 22 7.629 -4.965 -3.404 1.00 0.00 O ATOM 387 OD2 ASP A 22 6.885 -3.433 -4.784 1.00 0.00 O ATOM 0 H ASP A 22 5.238 -1.796 -0.789 1.00 0.00 H new ATOM 0 HA ASP A 22 7.789 -3.031 -1.100 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.727 -4.061 -1.900 1.00 0.00 H new ATOM 0 HB3 ASP A 22 5.383 -2.683 -2.928 1.00 0.00 H new ATOM 392 N PHE A 23 7.150 -0.295 -2.814 1.00 0.00 N ATOM 393 CA PHE A 23 7.753 0.770 -3.611 1.00 0.00 C ATOM 394 C PHE A 23 8.822 1.508 -2.807 1.00 0.00 C ATOM 395 O PHE A 23 9.762 2.070 -3.370 1.00 0.00 O ATOM 396 CB PHE A 23 6.674 1.749 -4.082 1.00 0.00 C ATOM 397 CG PHE A 23 7.171 2.787 -5.047 1.00 0.00 C ATOM 398 CD1 PHE A 23 7.511 2.436 -6.344 1.00 0.00 C ATOM 399 CD2 PHE A 23 7.293 4.113 -4.662 1.00 0.00 C ATOM 400 CE1 PHE A 23 7.963 3.387 -7.237 1.00 0.00 C ATOM 401 CE2 PHE A 23 7.746 5.068 -5.552 1.00 0.00 C ATOM 402 CZ PHE A 23 8.081 4.705 -6.841 1.00 0.00 C ATOM 0 H PHE A 23 6.177 -0.127 -2.559 1.00 0.00 H new ATOM 0 HA PHE A 23 8.229 0.322 -4.483 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.868 1.186 -4.553 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.248 2.250 -3.213 1.00 0.00 H new ATOM 0 HD1 PHE A 23 7.421 1.407 -6.660 1.00 0.00 H new ATOM 0 HD2 PHE A 23 7.031 4.403 -3.655 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.224 3.100 -8.245 1.00 0.00 H new ATOM 0 HE2 PHE A 23 7.838 6.098 -5.239 1.00 0.00 H new ATOM 0 HZ PHE A 23 8.435 5.450 -7.538 1.00 0.00 H new ATOM 412 N CYS A 24 8.667 1.503 -1.488 1.00 0.00 N ATOM 413 CA CYS A 24 9.634 2.126 -0.593 1.00 0.00 C ATOM 414 C CYS A 24 11.000 1.461 -0.733 1.00 0.00 C ATOM 415 O CYS A 24 12.037 2.107 -0.582 1.00 0.00 O ATOM 416 CB CYS A 24 9.154 2.037 0.859 1.00 0.00 C ATOM 417 SG CYS A 24 10.284 2.770 2.064 1.00 0.00 S ATOM 0 H CYS A 24 7.875 1.071 -1.012 1.00 0.00 H new ATOM 0 HA CYS A 24 9.727 3.176 -0.869 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.186 2.531 0.940 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.000 0.989 1.114 1.00 0.00 H new ATOM 0 HG CYS A 24 11.479 2.832 1.556 1.00 0.00 H new ATOM 423 N THR A 25 10.995 0.171 -1.032 1.00 0.00 N ATOM 424 CA THR A 25 12.228 -0.569 -1.221 1.00 0.00 C ATOM 425 C THR A 25 12.088 -1.562 -2.386 1.00 0.00 C ATOM 426 O THR A 25 12.366 -1.204 -3.533 1.00 0.00 O ATOM 427 CB THR A 25 12.686 -1.250 0.100 1.00 0.00 C ATOM 428 OG1 THR A 25 13.605 -2.317 -0.157 1.00 0.00 O ATOM 429 CG2 THR A 25 11.504 -1.753 0.931 1.00 0.00 C ATOM 0 H THR A 25 10.147 -0.384 -1.149 1.00 0.00 H new ATOM 0 HA THR A 25 13.018 0.132 -1.492 1.00 0.00 H new ATOM 0 HB THR A 25 13.197 -0.485 0.684 1.00 0.00 H new ATOM 0 HG1 THR A 25 13.877 -2.726 0.691 1.00 0.00 H new ATOM 0 HG21 THR A 25 11.874 -2.221 1.844 1.00 0.00 H new ATOM 0 HG22 THR A 25 10.858 -0.914 1.189 1.00 0.00 H new ATOM 0 HG23 THR A 25 10.937 -2.483 0.353 1.00 0.00 H new ATOM 437 N GLY A 26 11.646 -2.787 -2.114 1.00 0.00 N ATOM 438 CA GLY A 26 11.386 -3.739 -3.179 1.00 0.00 C ATOM 439 C GLY A 26 12.644 -4.155 -3.911 1.00 0.00 C ATOM 440 O GLY A 26 12.615 -4.451 -5.105 1.00 0.00 O ATOM 0 H GLY A 26 11.463 -3.137 -1.174 1.00 0.00 H new ATOM 0 HA2 GLY A 26 10.905 -4.623 -2.761 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.685 -3.301 -3.890 1.00 0.00 H new ATOM 444 N GLU A 27 13.755 -4.154 -3.196 1.00 0.00 N ATOM 445 CA GLU A 27 15.017 -4.618 -3.748 1.00 0.00 C ATOM 446 C GLU A 27 15.216 -6.080 -3.379 1.00 0.00 C ATOM 447 O GLU A 27 16.085 -6.770 -3.914 1.00 0.00 O ATOM 448 CB GLU A 27 16.165 -3.754 -3.233 1.00 0.00 C ATOM 449 CG GLU A 27 16.260 -3.691 -1.719 1.00 0.00 C ATOM 450 CD GLU A 27 17.290 -2.689 -1.252 1.00 0.00 C ATOM 451 OE1 GLU A 27 18.494 -3.015 -1.265 1.00 0.00 O ATOM 452 OE2 GLU A 27 16.903 -1.558 -0.883 1.00 0.00 O ATOM 0 H GLU A 27 13.810 -3.836 -2.228 1.00 0.00 H new ATOM 0 HA GLU A 27 15.000 -4.532 -4.834 1.00 0.00 H new ATOM 0 HB2 GLU A 27 17.104 -4.141 -3.630 1.00 0.00 H new ATOM 0 HB3 GLU A 27 16.047 -2.742 -3.622 1.00 0.00 H new ATOM 0 HG2 GLU A 27 15.286 -3.427 -1.306 1.00 0.00 H new ATOM 0 HG3 GLU A 27 16.514 -4.678 -1.331 1.00 0.00 H new ATOM 459 N ASP A 28 14.384 -6.535 -2.460 1.00 0.00 N ATOM 460 CA ASP A 28 14.353 -7.928 -2.052 1.00 0.00 C ATOM 461 C ASP A 28 12.904 -8.380 -1.923 1.00 0.00 C ATOM 462 O ASP A 28 12.467 -9.288 -2.631 1.00 0.00 O ATOM 463 CB ASP A 28 15.086 -8.116 -0.721 1.00 0.00 C ATOM 464 CG ASP A 28 15.102 -9.560 -0.260 1.00 0.00 C ATOM 465 OD1 ASP A 28 16.014 -10.310 -0.674 1.00 0.00 O ATOM 466 OD2 ASP A 28 14.209 -9.952 0.523 1.00 0.00 O ATOM 0 H ASP A 28 13.708 -5.946 -1.973 1.00 0.00 H new ATOM 0 HA ASP A 28 14.858 -8.532 -2.805 1.00 0.00 H new ATOM 0 HB2 ASP A 28 16.111 -7.760 -0.822 1.00 0.00 H new ATOM 0 HB3 ASP A 28 14.609 -7.501 0.042 1.00 0.00 H new ATOM 471 N SER A 29 12.178 -7.710 -1.022 1.00 0.00 N ATOM 472 CA SER A 29 10.758 -7.953 -0.770 1.00 0.00 C ATOM 473 C SER A 29 10.389 -7.331 0.573 1.00 0.00 C ATOM 474 O SER A 29 11.183 -6.600 1.167 1.00 0.00 O ATOM 475 CB SER A 29 10.434 -9.452 -0.731 1.00 0.00 C ATOM 476 OG SER A 29 9.042 -9.684 -0.873 1.00 0.00 O ATOM 0 H SER A 29 12.570 -6.971 -0.438 1.00 0.00 H new ATOM 0 HA SER A 29 10.185 -7.507 -1.582 1.00 0.00 H new ATOM 0 HB2 SER A 29 10.973 -9.963 -1.529 1.00 0.00 H new ATOM 0 HB3 SER A 29 10.781 -9.877 0.211 1.00 0.00 H new ATOM 0 HG SER A 29 8.870 -10.649 -0.879 1.00 0.00 H new ATOM 482 N VAL A 30 9.192 -7.631 1.049 1.00 0.00 N ATOM 483 CA VAL A 30 8.736 -7.159 2.347 1.00 0.00 C ATOM 484 C VAL A 30 8.402 -8.364 3.221 1.00 0.00 C ATOM 485 O VAL A 30 7.236 -8.643 3.498 1.00 0.00 O ATOM 486 CB VAL A 30 7.500 -6.233 2.227 1.00 0.00 C ATOM 487 CG1 VAL A 30 7.162 -5.597 3.570 1.00 0.00 C ATOM 488 CG2 VAL A 30 7.730 -5.158 1.173 1.00 0.00 C ATOM 0 H VAL A 30 8.512 -8.205 0.550 1.00 0.00 H new ATOM 0 HA VAL A 30 9.536 -6.572 2.798 1.00 0.00 H new ATOM 0 HB VAL A 30 6.653 -6.845 1.916 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.291 -4.952 3.458 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.944 -6.378 4.298 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.010 -5.005 3.916 1.00 0.00 H new ATOM 0 HG21 VAL A 30 6.849 -4.520 1.106 1.00 0.00 H new ATOM 0 HG22 VAL A 30 8.595 -4.555 1.451 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.911 -5.629 0.207 1.00 0.00 H new ATOM 498 N ASP A 31 9.448 -9.090 3.617 1.00 0.00 N ATOM 499 CA ASP A 31 9.309 -10.324 4.394 1.00 0.00 C ATOM 500 C ASP A 31 8.496 -11.349 3.609 1.00 0.00 C ATOM 501 O ASP A 31 7.314 -11.571 3.876 1.00 0.00 O ATOM 502 CB ASP A 31 8.662 -10.053 5.759 1.00 0.00 C ATOM 503 CG ASP A 31 8.617 -11.289 6.638 1.00 0.00 C ATOM 504 OD1 ASP A 31 9.686 -11.723 7.116 1.00 0.00 O ATOM 505 OD2 ASP A 31 7.514 -11.827 6.868 1.00 0.00 O ATOM 0 H ASP A 31 10.415 -8.840 3.409 1.00 0.00 H new ATOM 0 HA ASP A 31 10.306 -10.727 4.574 1.00 0.00 H new ATOM 0 HB2 ASP A 31 9.218 -9.267 6.271 1.00 0.00 H new ATOM 0 HB3 ASP A 31 7.649 -9.681 5.609 1.00 0.00 H new ATOM 510 N GLY A 32 9.133 -11.955 2.616 1.00 0.00 N ATOM 511 CA GLY A 32 8.442 -12.889 1.750 1.00 0.00 C ATOM 512 C GLY A 32 7.727 -12.171 0.625 1.00 0.00 C ATOM 513 O GLY A 32 8.076 -12.323 -0.546 1.00 0.00 O ATOM 0 H GLY A 32 10.119 -11.816 2.395 1.00 0.00 H new ATOM 0 HA2 GLY A 32 9.156 -13.600 1.335 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.722 -13.464 2.333 1.00 0.00 H new ATOM 517 N LYS A 33 6.732 -11.376 0.990 1.00 0.00 N ATOM 518 CA LYS A 33 6.029 -10.524 0.041 1.00 0.00 C ATOM 519 C LYS A 33 5.424 -9.329 0.770 1.00 0.00 C ATOM 520 O LYS A 33 5.687 -8.179 0.419 1.00 0.00 O ATOM 521 CB LYS A 33 4.957 -11.310 -0.734 1.00 0.00 C ATOM 522 CG LYS A 33 3.957 -12.061 0.136 1.00 0.00 C ATOM 523 CD LYS A 33 3.070 -12.983 -0.691 1.00 0.00 C ATOM 524 CE LYS A 33 2.237 -12.219 -1.709 1.00 0.00 C ATOM 525 NZ LYS A 33 1.445 -13.132 -2.575 1.00 0.00 N ATOM 0 H LYS A 33 6.390 -11.303 1.948 1.00 0.00 H new ATOM 0 HA LYS A 33 6.746 -10.157 -0.694 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.411 -10.617 -1.374 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.454 -12.025 -1.390 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.493 -12.646 0.884 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.336 -11.346 0.676 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.691 -13.714 -1.208 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.408 -13.539 -0.027 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.564 -11.537 -1.189 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.893 -11.608 -2.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.891 -12.572 -3.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.088 -13.766 -3.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.801 -13.697 -1.986 1.00 0.00 H new ATOM 539 N LYS A 34 4.629 -9.606 1.795 1.00 0.00 N ATOM 540 CA LYS A 34 4.061 -8.575 2.629 1.00 0.00 C ATOM 541 C LYS A 34 4.097 -9.009 4.085 1.00 0.00 C ATOM 542 O LYS A 34 3.606 -10.086 4.431 1.00 0.00 O ATOM 543 CB LYS A 34 2.620 -8.290 2.221 1.00 0.00 C ATOM 544 CG LYS A 34 2.472 -7.713 0.823 1.00 0.00 C ATOM 545 CD LYS A 34 1.062 -7.200 0.577 1.00 0.00 C ATOM 546 CE LYS A 34 0.020 -8.291 0.768 1.00 0.00 C ATOM 547 NZ LYS A 34 -1.359 -7.748 0.704 1.00 0.00 N ATOM 0 H LYS A 34 4.365 -10.553 2.065 1.00 0.00 H new ATOM 0 HA LYS A 34 4.650 -7.667 2.504 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.047 -9.215 2.283 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.182 -7.595 2.937 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.185 -6.900 0.687 1.00 0.00 H new ATOM 0 HG3 LYS A 34 2.716 -8.477 0.085 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.852 -6.375 1.257 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.991 -6.804 -0.436 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.147 -9.054 0.000 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.175 -8.778 1.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -1.935 -8.337 0.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -1.778 -7.752 1.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -1.332 -6.774 0.342 1.00 0.00 H new ATOM 561 N ARG A 35 4.679 -8.175 4.931 1.00 0.00 N ATOM 562 CA ARG A 35 4.758 -8.461 6.355 1.00 0.00 C ATOM 563 C ARG A 35 3.480 -7.992 7.048 1.00 0.00 C ATOM 564 O ARG A 35 3.502 -7.097 7.896 1.00 0.00 O ATOM 565 CB ARG A 35 5.984 -7.774 6.964 1.00 0.00 C ATOM 566 CG ARG A 35 6.336 -8.272 8.356 1.00 0.00 C ATOM 567 CD ARG A 35 7.489 -7.483 8.952 1.00 0.00 C ATOM 568 NE ARG A 35 7.155 -6.069 9.111 1.00 0.00 N ATOM 569 CZ ARG A 35 7.903 -5.193 9.780 1.00 0.00 C ATOM 570 NH1 ARG A 35 9.051 -5.572 10.333 1.00 0.00 N ATOM 571 NH2 ARG A 35 7.507 -3.934 9.887 1.00 0.00 N ATOM 0 H ARG A 35 5.106 -7.291 4.655 1.00 0.00 H new ATOM 0 HA ARG A 35 4.860 -9.537 6.499 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.839 -7.927 6.306 1.00 0.00 H new ATOM 0 HB3 ARG A 35 5.803 -6.700 7.007 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.464 -8.190 9.005 1.00 0.00 H new ATOM 0 HG3 ARG A 35 6.601 -9.328 8.310 1.00 0.00 H new ATOM 0 HD2 ARG A 35 7.755 -7.905 9.921 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.365 -7.580 8.311 1.00 0.00 H new ATOM 0 HE ARG A 35 6.293 -5.731 8.682 1.00 0.00 H new ATOM 0 HH11 ARG A 35 9.364 -6.539 10.246 1.00 0.00 H new ATOM 0 HH12 ARG A 35 9.619 -4.896 10.844 1.00 0.00 H new ATOM 0 HH21 ARG A 35 6.631 -3.637 9.458 1.00 0.00 H new ATOM 0 HH22 ARG A 35 8.078 -3.261 10.399 1.00 0.00 H new ATOM 585 N GLN A 36 2.368 -8.596 6.666 1.00 0.00 N ATOM 586 CA GLN A 36 1.068 -8.222 7.199 1.00 0.00 C ATOM 587 C GLN A 36 0.663 -9.146 8.344 1.00 0.00 C ATOM 588 O GLN A 36 0.155 -10.256 8.078 1.00 0.00 O ATOM 589 CB GLN A 36 0.014 -8.232 6.085 1.00 0.00 C ATOM 590 CG GLN A 36 0.071 -9.460 5.190 1.00 0.00 C ATOM 591 CD GLN A 36 -1.076 -9.525 4.202 1.00 0.00 C ATOM 592 OE1 GLN A 36 -1.588 -8.501 3.748 1.00 0.00 O ATOM 593 NE2 GLN A 36 -1.497 -10.732 3.870 1.00 0.00 N ATOM 594 OXT GLN A 36 0.860 -8.759 9.513 1.00 0.00 O ATOM 0 H GLN A 36 2.339 -9.353 5.983 1.00 0.00 H new ATOM 0 HA GLN A 36 1.136 -7.210 7.598 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -0.977 -8.169 6.536 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.142 -7.341 5.470 1.00 0.00 H new ATOM 0 HG2 GLN A 36 1.014 -9.462 4.644 1.00 0.00 H new ATOM 0 HG3 GLN A 36 0.060 -10.356 5.810 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -1.047 -11.556 4.268 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -2.272 -10.840 3.216 1.00 0.00 H new TER 603 GLN A 36