USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 370 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 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.129 K(o=-0.13,f=-2.1!) USER MOD Single : A 20 LYS NZ :NH3+ -162:sc= -0.0409 (180deg=-0.512) USER MOD Single : A 21 SER OG : rot 74:sc= 0.677 USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.749 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -8.27! C(o=-8.3!,f=-11!) USER MOD Single : A 40 LYS NZ :NH3+ 160:sc= -0.103 (180deg=-0.633) USER MOD Single : A 45 ASN : amide:sc= -1.55! C(o=-1.5!,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 21 N ALA A 2 -12.243 -1.452 0.874 1.00 0.00 N ATOM 22 CA ALA A 2 -12.396 -0.001 0.869 1.00 0.00 C ATOM 23 C ALA A 2 -11.654 0.628 2.051 1.00 0.00 C ATOM 24 O ALA A 2 -11.018 1.673 1.915 1.00 0.00 O ATOM 25 CB ALA A 2 -13.877 0.361 0.944 1.00 0.00 C ATOM 0 HA ALA A 2 -11.969 0.387 -0.056 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -13.987 1.445 0.940 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -14.398 -0.060 0.084 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -14.304 -0.044 1.861 1.00 0.00 H new ATOM 31 N GLY A 3 -11.726 -0.019 3.210 1.00 0.00 N ATOM 32 CA GLY A 3 -11.046 0.491 4.402 1.00 0.00 C ATOM 33 C GLY A 3 -9.548 0.545 4.173 1.00 0.00 C ATOM 34 O GLY A 3 -8.891 1.514 4.538 1.00 0.00 O ATOM 0 H GLY A 3 -12.241 -0.888 3.352 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.420 1.486 4.644 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -11.267 -0.149 5.256 1.00 0.00 H new ATOM 38 N LEU A 4 -9.028 -0.496 3.546 1.00 0.00 N ATOM 39 CA LEU A 4 -7.602 -0.590 3.246 1.00 0.00 C ATOM 40 C LEU A 4 -7.184 0.581 2.345 1.00 0.00 C ATOM 41 O LEU A 4 -6.155 1.233 2.583 1.00 0.00 O ATOM 42 CB LEU A 4 -7.393 -1.943 2.541 1.00 0.00 C ATOM 43 CG LEU A 4 -5.916 -2.285 2.219 1.00 0.00 C ATOM 44 CD1 LEU A 4 -5.555 -1.818 0.800 1.00 0.00 C ATOM 45 CD2 LEU A 4 -4.953 -1.674 3.239 1.00 0.00 C ATOM 0 H LEU A 4 -9.575 -1.297 3.231 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.991 -0.535 4.147 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.806 -2.732 3.170 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.963 -1.945 1.612 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.812 -3.369 2.276 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.515 -2.065 0.589 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.200 -2.317 0.077 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.694 -0.739 0.726 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.929 -1.938 2.976 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -5.060 -0.589 3.236 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -5.183 -2.059 4.233 1.00 0.00 H new ATOM 57 N LEU A 5 -7.987 0.852 1.318 1.00 0.00 N ATOM 58 CA LEU A 5 -7.694 1.950 0.406 1.00 0.00 C ATOM 59 C LEU A 5 -7.739 3.288 1.136 1.00 0.00 C ATOM 60 O LEU A 5 -6.885 4.145 0.929 1.00 0.00 O ATOM 61 CB LEU A 5 -8.711 1.959 -0.729 1.00 0.00 C ATOM 62 CG LEU A 5 -8.535 0.724 -1.623 1.00 0.00 C ATOM 63 CD1 LEU A 5 -9.696 0.662 -2.624 1.00 0.00 C ATOM 64 CD2 LEU A 5 -7.199 0.805 -2.382 1.00 0.00 C ATOM 0 H LEU A 5 -8.836 0.331 1.100 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.691 1.805 0.004 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -9.721 1.977 -0.319 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.592 2.865 -1.324 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.532 -0.173 -1.004 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -9.579 -0.213 -3.263 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -10.640 0.592 -2.083 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -9.696 1.563 -3.238 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.085 -0.076 -3.013 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.187 1.700 -3.004 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.377 0.849 -1.668 1.00 0.00 H new ATOM 76 N ARG A 6 -8.746 3.463 1.982 1.00 0.00 N ATOM 77 CA ARG A 6 -8.892 4.707 2.727 1.00 0.00 C ATOM 78 C ARG A 6 -7.663 4.954 3.594 1.00 0.00 C ATOM 79 O ARG A 6 -7.149 6.069 3.659 1.00 0.00 O ATOM 80 CB ARG A 6 -10.136 4.641 3.623 1.00 0.00 C ATOM 81 CG ARG A 6 -10.360 6.007 4.324 1.00 0.00 C ATOM 82 CD ARG A 6 -9.850 5.957 5.769 1.00 0.00 C ATOM 83 NE ARG A 6 -10.046 7.254 6.413 1.00 0.00 N ATOM 84 CZ ARG A 6 -11.169 7.538 7.072 1.00 0.00 C ATOM 85 NH1 ARG A 6 -11.315 8.700 7.650 1.00 0.00 N ATOM 86 NH2 ARG A 6 -12.129 6.656 7.132 1.00 0.00 N ATOM 0 H ARG A 6 -9.468 2.767 2.169 1.00 0.00 H new ATOM 0 HA ARG A 6 -8.999 5.524 2.013 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -11.010 4.382 3.026 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -10.015 3.856 4.369 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.841 6.793 3.776 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -11.421 6.258 4.315 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.380 5.182 6.324 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.793 5.692 5.781 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.308 7.956 6.357 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.568 9.393 7.598 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -12.176 8.915 8.154 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -12.019 5.751 6.675 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -12.989 6.872 7.636 1.00 0.00 H new ATOM 100 N PHE A 7 -7.203 3.901 4.260 1.00 0.00 N ATOM 101 CA PHE A 7 -6.040 3.996 5.126 1.00 0.00 C ATOM 102 C PHE A 7 -4.804 4.419 4.328 1.00 0.00 C ATOM 103 O PHE A 7 -4.047 5.296 4.748 1.00 0.00 O ATOM 104 CB PHE A 7 -5.792 2.627 5.774 1.00 0.00 C ATOM 105 CG PHE A 7 -4.716 2.729 6.829 1.00 0.00 C ATOM 106 CD1 PHE A 7 -3.417 2.290 6.548 1.00 0.00 C ATOM 107 CD2 PHE A 7 -5.025 3.254 8.094 1.00 0.00 C ATOM 108 CE1 PHE A 7 -2.424 2.378 7.529 1.00 0.00 C ATOM 109 CE2 PHE A 7 -4.030 3.342 9.074 1.00 0.00 C ATOM 110 CZ PHE A 7 -2.729 2.905 8.791 1.00 0.00 C ATOM 0 H PHE A 7 -7.620 2.971 4.215 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.226 4.748 5.893 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.715 2.257 6.221 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.496 1.906 5.012 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.182 1.884 5.575 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.029 3.589 8.310 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.421 2.039 7.314 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.265 3.746 10.048 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.960 2.974 9.547 1.00 0.00 H new ATOM 120 N LEU A 8 -4.604 3.796 3.173 1.00 0.00 N ATOM 121 CA LEU A 8 -3.436 4.124 2.351 1.00 0.00 C ATOM 122 C LEU A 8 -3.486 5.577 1.916 1.00 0.00 C ATOM 123 O LEU A 8 -2.472 6.271 1.924 1.00 0.00 O ATOM 124 CB LEU A 8 -3.370 3.206 1.128 1.00 0.00 C ATOM 125 CG LEU A 8 -2.774 1.847 1.535 1.00 0.00 C ATOM 126 CD1 LEU A 8 -3.259 0.790 0.552 1.00 0.00 C ATOM 127 CD2 LEU A 8 -1.239 1.889 1.479 1.00 0.00 C ATOM 0 H LEU A 8 -5.216 3.077 2.787 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.538 3.971 2.950 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.367 3.067 0.711 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.760 3.664 0.349 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.089 1.614 2.552 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.845 -0.180 0.827 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -4.348 0.741 0.579 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.932 1.052 -0.454 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.838 0.918 1.770 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.918 2.125 0.464 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.871 2.654 2.163 1.00 0.00 H new ATOM 139 N LEU A 9 -4.668 6.030 1.543 1.00 0.00 N ATOM 140 CA LEU A 9 -4.847 7.409 1.110 1.00 0.00 C ATOM 141 C LEU A 9 -4.562 8.390 2.240 1.00 0.00 C ATOM 142 O LEU A 9 -3.880 9.397 2.042 1.00 0.00 O ATOM 143 CB LEU A 9 -6.280 7.606 0.639 1.00 0.00 C ATOM 144 CG LEU A 9 -6.452 9.010 0.050 1.00 0.00 C ATOM 145 CD1 LEU A 9 -5.549 9.174 -1.182 1.00 0.00 C ATOM 146 CD2 LEU A 9 -7.920 9.206 -0.351 1.00 0.00 C ATOM 0 H LEU A 9 -5.519 5.467 1.530 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.145 7.602 0.299 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.531 6.855 -0.110 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.968 7.466 1.473 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.171 9.756 0.793 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.676 10.174 -1.596 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.508 9.031 -0.892 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.821 8.433 -1.934 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.052 10.203 -0.771 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.197 8.459 -1.095 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.555 9.096 0.528 1.00 0.00 H new ATOM 158 N SER A 10 -5.094 8.091 3.424 1.00 0.00 N ATOM 159 CA SER A 10 -4.903 8.959 4.583 1.00 0.00 C ATOM 160 C SER A 10 -3.419 9.091 4.897 1.00 0.00 C ATOM 161 O SER A 10 -2.947 10.170 5.256 1.00 0.00 O ATOM 162 CB SER A 10 -5.636 8.376 5.797 1.00 0.00 C ATOM 163 OG SER A 10 -5.176 9.032 6.974 1.00 0.00 O ATOM 0 H SER A 10 -5.657 7.260 3.605 1.00 0.00 H new ATOM 0 HA SER A 10 -5.309 9.945 4.356 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.712 8.510 5.687 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.454 7.304 5.868 1.00 0.00 H new ATOM 0 HG SER A 10 -5.641 8.666 7.755 1.00 0.00 H new ATOM 169 N LYS A 11 -2.688 7.989 4.773 1.00 0.00 N ATOM 170 CA LYS A 11 -1.255 8.015 5.061 1.00 0.00 C ATOM 171 C LYS A 11 -0.470 8.759 3.975 1.00 0.00 C ATOM 172 O LYS A 11 0.414 9.557 4.280 1.00 0.00 O ATOM 173 CB LYS A 11 -0.713 6.588 5.196 1.00 0.00 C ATOM 174 CG LYS A 11 -1.342 5.869 6.405 1.00 0.00 C ATOM 175 CD LYS A 11 -0.861 6.512 7.709 1.00 0.00 C ATOM 176 CE LYS A 11 -1.053 5.523 8.861 1.00 0.00 C ATOM 177 NZ LYS A 11 -0.457 6.081 10.108 1.00 0.00 N ATOM 0 H LYS A 11 -3.053 7.082 4.481 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.123 8.549 6.002 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.924 6.028 4.285 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.371 6.616 5.309 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.429 5.922 6.344 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.073 4.813 6.390 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.189 6.791 7.625 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.419 7.428 7.904 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.115 5.326 9.011 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.583 4.570 8.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.589 5.406 10.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.559 6.247 9.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.924 6.979 10.344 1.00 0.00 H new ATOM 191 N GLY A 12 -0.796 8.504 2.711 1.00 0.00 N ATOM 192 CA GLY A 12 -0.098 9.166 1.607 1.00 0.00 C ATOM 193 C GLY A 12 -0.822 8.955 0.278 1.00 0.00 C ATOM 194 O GLY A 12 -1.462 7.924 0.065 1.00 0.00 O ATOM 0 H GLY A 12 -1.528 7.854 2.425 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.019 10.233 1.814 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.918 8.779 1.534 1.00 0.00 H new ATOM 198 N ARG A 13 -0.694 9.932 -0.623 1.00 0.00 N ATOM 199 CA ARG A 13 -1.319 9.845 -1.937 1.00 0.00 C ATOM 200 C ARG A 13 -0.531 8.881 -2.801 1.00 0.00 C ATOM 201 O ARG A 13 -1.081 8.170 -3.642 1.00 0.00 O ATOM 202 CB ARG A 13 -1.347 11.215 -2.612 1.00 0.00 C ATOM 203 CG ARG A 13 -2.359 12.111 -1.901 1.00 0.00 C ATOM 204 CD ARG A 13 -2.354 13.518 -2.518 1.00 0.00 C ATOM 205 NE ARG A 13 -3.334 14.361 -1.839 1.00 0.00 N ATOM 206 CZ ARG A 13 -3.478 15.648 -2.150 1.00 0.00 C ATOM 207 NH1 ARG A 13 -4.393 16.361 -1.545 1.00 0.00 N ATOM 208 NH2 ARG A 13 -2.709 16.196 -3.060 1.00 0.00 N ATOM 0 H ARG A 13 -0.164 10.789 -0.464 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.343 9.492 -1.815 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.357 11.669 -2.579 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.614 11.109 -3.663 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.356 11.677 -1.978 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.118 12.171 -0.840 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.361 13.959 -2.433 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.586 13.459 -3.581 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.921 13.955 -1.110 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.991 15.931 -0.840 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.508 17.347 -1.779 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.998 15.636 -3.532 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.821 17.182 -3.296 1.00 0.00 H new ATOM 222 N ALA A 14 0.776 8.885 -2.585 1.00 0.00 N ATOM 223 CA ALA A 14 1.668 8.028 -3.334 1.00 0.00 C ATOM 224 C ALA A 14 1.339 6.563 -3.051 1.00 0.00 C ATOM 225 O ALA A 14 1.338 5.722 -3.948 1.00 0.00 O ATOM 226 CB ALA A 14 3.120 8.327 -2.929 1.00 0.00 C ATOM 0 H ALA A 14 1.239 9.476 -1.894 1.00 0.00 H new ATOM 0 HA ALA A 14 1.544 8.217 -4.400 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.795 7.682 -3.492 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.350 9.370 -3.145 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.246 8.141 -1.862 1.00 0.00 H new ATOM 232 N LEU A 15 1.047 6.271 -1.786 1.00 0.00 N ATOM 233 CA LEU A 15 0.719 4.915 -1.378 1.00 0.00 C ATOM 234 C LEU A 15 -0.536 4.430 -2.102 1.00 0.00 C ATOM 235 O LEU A 15 -0.594 3.297 -2.591 1.00 0.00 O ATOM 236 CB LEU A 15 0.468 4.881 0.129 1.00 0.00 C ATOM 237 CG LEU A 15 1.622 5.559 0.874 1.00 0.00 C ATOM 238 CD1 LEU A 15 1.273 5.697 2.363 1.00 0.00 C ATOM 239 CD2 LEU A 15 2.890 4.717 0.727 1.00 0.00 C ATOM 0 H LEU A 15 1.032 6.956 -1.030 1.00 0.00 H new ATOM 0 HA LEU A 15 1.554 4.263 -1.633 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.470 5.386 0.360 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.366 3.849 0.465 1.00 0.00 H new ATOM 0 HG LEU A 15 1.788 6.549 0.450 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.098 6.180 2.887 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.372 6.300 2.471 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.101 4.709 2.790 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.711 5.200 1.257 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.719 3.726 1.148 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.145 4.624 -0.329 1.00 0.00 H new ATOM 251 N TYR A 16 -1.540 5.308 -2.176 1.00 0.00 N ATOM 252 CA TYR A 16 -2.799 4.983 -2.850 1.00 0.00 C ATOM 253 C TYR A 16 -2.548 4.698 -4.323 1.00 0.00 C ATOM 254 O TYR A 16 -3.081 3.743 -4.888 1.00 0.00 O ATOM 255 CB TYR A 16 -3.787 6.155 -2.717 1.00 0.00 C ATOM 256 CG TYR A 16 -5.066 5.854 -3.473 1.00 0.00 C ATOM 257 CD1 TYR A 16 -5.276 6.407 -4.744 1.00 0.00 C ATOM 258 CD2 TYR A 16 -6.044 5.022 -2.905 1.00 0.00 C ATOM 259 CE1 TYR A 16 -6.454 6.121 -5.446 1.00 0.00 C ATOM 260 CE2 TYR A 16 -7.221 4.742 -3.607 1.00 0.00 C ATOM 261 CZ TYR A 16 -7.425 5.291 -4.876 1.00 0.00 C ATOM 262 OH TYR A 16 -8.581 5.003 -5.567 1.00 0.00 O ATOM 0 H TYR A 16 -1.505 6.247 -1.779 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.225 4.096 -2.380 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.012 6.333 -1.665 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.334 7.067 -3.105 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.530 7.053 -5.182 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.887 4.597 -1.924 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.613 6.542 -6.428 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.972 4.102 -3.168 1.00 0.00 H new ATOM 0 HH TYR A 16 -9.146 4.412 -5.027 1.00 0.00 H new ATOM 272 N ASN A 17 -1.737 5.546 -4.947 1.00 0.00 N ATOM 273 CA ASN A 17 -1.433 5.385 -6.365 1.00 0.00 C ATOM 274 C ASN A 17 -0.748 4.042 -6.610 1.00 0.00 C ATOM 275 O ASN A 17 -1.077 3.332 -7.560 1.00 0.00 O ATOM 276 CB ASN A 17 -0.519 6.518 -6.849 1.00 0.00 C ATOM 277 CG ASN A 17 -1.316 7.811 -7.042 1.00 0.00 C ATOM 278 OD1 ASN A 17 -2.546 7.782 -7.131 1.00 0.00 O ATOM 279 ND2 ASN A 17 -0.686 8.956 -7.103 1.00 0.00 N ATOM 0 H ASN A 17 -1.283 6.343 -4.500 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.370 5.419 -6.921 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.280 6.682 -6.126 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.045 6.233 -7.788 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.212 9.822 -7.224 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.331 8.983 -7.030 1.00 0.00 H new ATOM 286 N TRP A 18 0.200 3.695 -5.750 1.00 0.00 N ATOM 287 CA TRP A 18 0.911 2.433 -5.887 1.00 0.00 C ATOM 288 C TRP A 18 -0.060 1.260 -5.806 1.00 0.00 C ATOM 289 O TRP A 18 0.025 0.325 -6.599 1.00 0.00 O ATOM 290 CB TRP A 18 1.964 2.326 -4.779 1.00 0.00 C ATOM 291 CG TRP A 18 2.474 0.922 -4.682 1.00 0.00 C ATOM 292 CD1 TRP A 18 1.944 -0.036 -3.887 1.00 0.00 C ATOM 293 CD2 TRP A 18 3.604 0.307 -5.372 1.00 0.00 C ATOM 294 NE1 TRP A 18 2.664 -1.206 -4.055 1.00 0.00 N ATOM 295 CE2 TRP A 18 3.697 -1.044 -4.958 1.00 0.00 C ATOM 296 CE3 TRP A 18 4.546 0.779 -6.311 1.00 0.00 C ATOM 297 CZ2 TRP A 18 4.684 -1.894 -5.456 1.00 0.00 C ATOM 298 CZ3 TRP A 18 5.543 -0.076 -6.811 1.00 0.00 C ATOM 299 CH2 TRP A 18 5.610 -1.409 -6.385 1.00 0.00 C ATOM 0 H TRP A 18 0.492 4.265 -4.956 1.00 0.00 H new ATOM 0 HA TRP A 18 1.401 2.401 -6.860 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.790 3.007 -4.986 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.531 2.630 -3.826 1.00 0.00 H new ATOM 0 HD1 TRP A 18 1.097 0.091 -3.229 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.457 -2.080 -3.572 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.500 1.804 -6.648 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.733 -2.921 -5.126 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 6.261 0.296 -7.527 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.377 -2.062 -6.774 1.00 0.00 H new ATOM 310 N ALA A 19 -0.974 1.310 -4.837 1.00 0.00 N ATOM 311 CA ALA A 19 -1.944 0.234 -4.662 1.00 0.00 C ATOM 312 C ALA A 19 -2.812 0.093 -5.906 1.00 0.00 C ATOM 313 O ALA A 19 -3.079 -1.017 -6.362 1.00 0.00 O ATOM 314 CB ALA A 19 -2.819 0.516 -3.436 1.00 0.00 C ATOM 0 H ALA A 19 -1.062 2.076 -4.169 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.407 -0.702 -4.508 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.541 -0.291 -3.311 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.191 0.582 -2.548 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.349 1.458 -3.576 1.00 0.00 H new ATOM 320 N LYS A 20 -3.246 1.217 -6.455 1.00 0.00 N ATOM 321 CA LYS A 20 -4.076 1.194 -7.651 1.00 0.00 C ATOM 322 C LYS A 20 -3.316 0.589 -8.833 1.00 0.00 C ATOM 323 O LYS A 20 -3.861 -0.218 -9.587 1.00 0.00 O ATOM 324 CB LYS A 20 -4.508 2.613 -7.997 1.00 0.00 C ATOM 325 CG LYS A 20 -5.475 2.569 -9.181 1.00 0.00 C ATOM 326 CD LYS A 20 -5.980 3.981 -9.489 1.00 0.00 C ATOM 327 CE LYS A 20 -6.976 3.921 -10.648 1.00 0.00 C ATOM 328 NZ LYS A 20 -6.290 3.422 -11.871 1.00 0.00 N ATOM 0 H LYS A 20 -3.040 2.149 -6.096 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.952 0.577 -7.452 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.988 3.080 -7.137 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.638 3.221 -8.245 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.975 2.153 -10.056 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.316 1.914 -8.952 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.456 4.410 -8.607 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.143 4.630 -9.747 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.808 3.265 -10.392 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.395 4.910 -10.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.856 3.663 -12.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.352 3.865 -11.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.182 2.389 -11.811 1.00 0.00 H new ATOM 342 N SER A 21 -2.060 0.997 -8.996 1.00 0.00 N ATOM 343 CA SER A 21 -1.240 0.506 -10.096 1.00 0.00 C ATOM 344 C SER A 21 -1.072 -0.997 -10.011 1.00 0.00 C ATOM 345 O SER A 21 -1.169 -1.695 -11.017 1.00 0.00 O ATOM 346 CB SER A 21 0.133 1.175 -10.060 1.00 0.00 C ATOM 347 OG SER A 21 -0.039 2.580 -10.181 1.00 0.00 O ATOM 0 H SER A 21 -1.591 1.663 -8.382 1.00 0.00 H new ATOM 0 HA SER A 21 -1.742 0.750 -11.033 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.645 0.936 -9.128 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.757 0.800 -10.871 1.00 0.00 H new ATOM 0 HG SER A 21 -0.392 2.940 -9.341 1.00 0.00 H new ATOM 353 N HIS A 22 -0.823 -1.497 -8.801 1.00 0.00 N ATOM 354 CA HIS A 22 -0.639 -2.935 -8.597 1.00 0.00 C ATOM 355 C HIS A 22 -1.503 -3.442 -7.457 1.00 0.00 C ATOM 356 O HIS A 22 -1.057 -3.507 -6.313 1.00 0.00 O ATOM 357 CB HIS A 22 0.822 -3.230 -8.272 1.00 0.00 C ATOM 358 CG HIS A 22 1.640 -3.063 -9.518 1.00 0.00 C ATOM 359 ND1 HIS A 22 2.068 -1.820 -9.950 1.00 0.00 N ATOM 360 CD2 HIS A 22 2.109 -3.966 -10.442 1.00 0.00 C ATOM 361 CE1 HIS A 22 2.765 -2.004 -11.085 1.00 0.00 C ATOM 362 NE2 HIS A 22 2.820 -3.292 -11.431 1.00 0.00 N ATOM 0 H HIS A 22 -0.744 -0.934 -7.954 1.00 0.00 H new ATOM 0 HA HIS A 22 -0.932 -3.442 -9.516 1.00 0.00 H new ATOM 0 HB2 HIS A 22 1.179 -2.555 -7.494 1.00 0.00 H new ATOM 0 HB3 HIS A 22 0.925 -4.244 -7.886 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.950 -5.034 -10.406 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.225 -1.206 -11.649 1.00 0.00 H new ATOM 0 HE2 HIS A 22 3.283 -3.696 -12.245 1.00 0.00 H new ATOM 371 N VAL A 23 -2.729 -3.820 -7.780 1.00 0.00 N ATOM 372 CA VAL A 23 -3.638 -4.343 -6.772 1.00 0.00 C ATOM 373 C VAL A 23 -3.163 -5.710 -6.307 1.00 0.00 C ATOM 374 O VAL A 23 -3.415 -6.129 -5.179 1.00 0.00 O ATOM 375 CB VAL A 23 -5.047 -4.455 -7.350 1.00 0.00 C ATOM 376 CG1 VAL A 23 -5.584 -3.062 -7.648 1.00 0.00 C ATOM 377 CG2 VAL A 23 -5.006 -5.271 -8.645 1.00 0.00 C ATOM 0 H VAL A 23 -3.116 -3.776 -8.723 1.00 0.00 H new ATOM 0 HA VAL A 23 -3.654 -3.662 -5.921 1.00 0.00 H new ATOM 0 HB VAL A 23 -5.696 -4.951 -6.628 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.590 -3.140 -8.061 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -5.614 -2.479 -6.728 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -4.933 -2.568 -8.369 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.012 -5.351 -9.057 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.356 -4.776 -9.367 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -4.620 -6.268 -8.434 1.00 0.00 H new ATOM 387 N GLY A 24 -2.468 -6.406 -7.183 1.00 0.00 N ATOM 388 CA GLY A 24 -1.964 -7.724 -6.844 1.00 0.00 C ATOM 389 C GLY A 24 -0.996 -7.650 -5.660 1.00 0.00 C ATOM 390 O GLY A 24 -1.074 -8.430 -4.720 1.00 0.00 O ATOM 0 H GLY A 24 -2.240 -6.087 -8.125 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.796 -8.384 -6.598 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.458 -8.157 -7.707 1.00 0.00 H new ATOM 394 N LYS A 25 -0.071 -6.714 -5.702 1.00 0.00 N ATOM 395 CA LYS A 25 0.899 -6.584 -4.622 1.00 0.00 C ATOM 396 C LYS A 25 0.198 -6.281 -3.289 1.00 0.00 C ATOM 397 O LYS A 25 0.638 -6.743 -2.214 1.00 0.00 O ATOM 398 CB LYS A 25 1.907 -5.490 -4.985 1.00 0.00 C ATOM 399 CG LYS A 25 2.727 -5.906 -6.215 1.00 0.00 C ATOM 400 CD LYS A 25 3.699 -7.046 -5.854 1.00 0.00 C ATOM 401 CE LYS A 25 4.808 -7.131 -6.905 1.00 0.00 C ATOM 402 NZ LYS A 25 5.759 -8.230 -6.554 1.00 0.00 N ATOM 0 H LYS A 25 0.034 -6.038 -6.459 1.00 0.00 H new ATOM 0 HA LYS A 25 1.431 -7.527 -4.495 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.383 -4.556 -5.188 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.572 -5.305 -4.142 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.058 -6.229 -7.013 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.285 -5.050 -6.594 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.131 -6.870 -4.869 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.161 -7.993 -5.802 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.375 -7.313 -7.889 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.341 -6.182 -6.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.510 -8.282 -7.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.183 -8.039 -5.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.247 -9.135 -6.522 1.00 0.00 H new ATOM 416 N VAL A 26 -0.878 -5.501 -3.354 1.00 0.00 N ATOM 417 CA VAL A 26 -1.636 -5.161 -2.150 1.00 0.00 C ATOM 418 C VAL A 26 -2.290 -6.417 -1.584 1.00 0.00 C ATOM 419 O VAL A 26 -2.263 -6.676 -0.371 1.00 0.00 O ATOM 420 CB VAL A 26 -2.709 -4.133 -2.489 1.00 0.00 C ATOM 421 CG1 VAL A 26 -3.610 -3.911 -1.277 1.00 0.00 C ATOM 422 CG2 VAL A 26 -2.046 -2.817 -2.858 1.00 0.00 C ATOM 0 H VAL A 26 -1.243 -5.096 -4.216 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.959 -4.740 -1.407 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.304 -4.498 -3.326 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.376 -3.175 -1.523 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.086 -4.852 -1.000 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.012 -3.547 -0.441 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.811 -2.080 -3.101 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.452 -2.460 -2.016 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.398 -2.966 -3.722 1.00 0.00 H new ATOM 432 N TRP A 27 -2.880 -7.202 -2.482 1.00 0.00 N ATOM 433 CA TRP A 27 -3.529 -8.438 -2.078 1.00 0.00 C ATOM 434 C TRP A 27 -2.497 -9.356 -1.441 1.00 0.00 C ATOM 435 O TRP A 27 -2.803 -10.021 -0.453 1.00 0.00 O ATOM 436 CB TRP A 27 -4.209 -9.135 -3.283 1.00 0.00 C ATOM 437 CG TRP A 27 -5.648 -8.731 -3.369 1.00 0.00 C ATOM 438 CD1 TRP A 27 -6.534 -8.835 -2.353 1.00 0.00 C ATOM 439 CD2 TRP A 27 -6.381 -8.177 -4.495 1.00 0.00 C ATOM 440 NE1 TRP A 27 -7.764 -8.374 -2.782 1.00 0.00 N ATOM 441 CE2 TRP A 27 -7.723 -7.960 -4.098 1.00 0.00 C ATOM 442 CE3 TRP A 27 -6.016 -7.846 -5.809 1.00 0.00 C ATOM 443 CZ2 TRP A 27 -8.669 -7.434 -4.977 1.00 0.00 C ATOM 444 CZ3 TRP A 27 -6.965 -7.316 -6.697 1.00 0.00 C ATOM 445 CH2 TRP A 27 -8.287 -7.109 -6.283 1.00 0.00 C ATOM 0 H TRP A 27 -2.920 -7.004 -3.482 1.00 0.00 H new ATOM 0 HA TRP A 27 -4.310 -8.207 -1.353 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -3.693 -8.868 -4.205 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -4.133 -10.217 -3.177 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -6.316 -9.216 -1.366 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -8.600 -8.343 -2.198 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -4.999 -8.000 -6.139 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -9.687 -7.279 -4.653 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -6.674 -7.066 -7.707 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -9.011 -6.699 -6.972 1.00 0.00 H new ATOM 456 N GLU A 28 -1.314 -9.400 -2.055 1.00 0.00 N ATOM 457 CA GLU A 28 -0.205 -10.233 -1.595 1.00 0.00 C ATOM 458 C GLU A 28 0.088 -9.974 -0.110 1.00 0.00 C ATOM 459 O GLU A 28 0.159 -10.912 0.684 1.00 0.00 O ATOM 460 CB GLU A 28 1.048 -9.943 -2.465 1.00 0.00 C ATOM 461 CG GLU A 28 2.320 -10.512 -1.826 1.00 0.00 C ATOM 462 CD GLU A 28 2.190 -12.012 -1.669 1.00 0.00 C ATOM 463 OE1 GLU A 28 2.921 -12.563 -0.869 1.00 0.00 O ATOM 464 OE2 GLU A 28 1.357 -12.588 -2.349 1.00 0.00 O ATOM 0 H GLU A 28 -1.098 -8.855 -2.890 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.476 -11.284 -1.699 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.912 -10.376 -3.456 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.157 -8.867 -2.600 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.186 -10.276 -2.445 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.488 -10.049 -0.854 1.00 0.00 H new ATOM 471 N TRP A 29 0.269 -8.716 0.297 1.00 0.00 N ATOM 472 CA TRP A 29 0.565 -8.499 1.725 1.00 0.00 C ATOM 473 C TRP A 29 -0.661 -8.718 2.599 1.00 0.00 C ATOM 474 O TRP A 29 -0.546 -9.176 3.739 1.00 0.00 O ATOM 475 CB TRP A 29 1.147 -7.120 1.966 1.00 0.00 C ATOM 476 CG TRP A 29 2.465 -7.075 1.274 1.00 0.00 C ATOM 477 CD1 TRP A 29 3.563 -7.806 1.591 1.00 0.00 C ATOM 478 CD2 TRP A 29 2.813 -6.309 0.111 1.00 0.00 C ATOM 479 NE1 TRP A 29 4.564 -7.516 0.683 1.00 0.00 N ATOM 480 CE2 TRP A 29 4.148 -6.597 -0.250 1.00 0.00 C ATOM 481 CE3 TRP A 29 2.099 -5.395 -0.650 1.00 0.00 C ATOM 482 CZ2 TRP A 29 4.746 -5.994 -1.346 1.00 0.00 C ATOM 483 CZ3 TRP A 29 2.682 -4.794 -1.745 1.00 0.00 C ATOM 484 CH2 TRP A 29 4.008 -5.089 -2.103 1.00 0.00 C ATOM 0 H TRP A 29 0.222 -7.882 -0.288 1.00 0.00 H new ATOM 0 HA TRP A 29 1.312 -9.241 2.007 1.00 0.00 H new ATOM 0 HB2 TRP A 29 0.482 -6.348 1.579 1.00 0.00 H new ATOM 0 HB3 TRP A 29 1.265 -6.933 3.033 1.00 0.00 H new ATOM 0 HD1 TRP A 29 3.642 -8.499 2.416 1.00 0.00 H new ATOM 0 HE1 TRP A 29 5.495 -7.932 0.703 1.00 0.00 H new ATOM 0 HE3 TRP A 29 1.081 -5.153 -0.383 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 5.768 -6.223 -1.608 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 2.114 -4.089 -2.334 1.00 0.00 H new ATOM 0 HH2 TRP A 29 4.454 -4.614 -2.964 1.00 0.00 H new ATOM 495 N LEU A 30 -1.836 -8.397 2.078 1.00 0.00 N ATOM 496 CA LEU A 30 -3.048 -8.577 2.861 1.00 0.00 C ATOM 497 C LEU A 30 -3.187 -10.041 3.251 1.00 0.00 C ATOM 498 O LEU A 30 -3.497 -10.363 4.400 1.00 0.00 O ATOM 499 CB LEU A 30 -4.274 -8.143 2.047 1.00 0.00 C ATOM 500 CG LEU A 30 -4.401 -6.614 2.054 1.00 0.00 C ATOM 501 CD1 LEU A 30 -5.527 -6.186 1.100 1.00 0.00 C ATOM 502 CD2 LEU A 30 -4.708 -6.117 3.482 1.00 0.00 C ATOM 0 H LEU A 30 -1.975 -8.020 1.140 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.985 -7.963 3.759 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.185 -8.503 1.022 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.175 -8.592 2.465 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.460 -6.175 1.721 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.616 -5.100 1.106 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.297 -6.526 0.090 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.468 -6.629 1.426 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.797 -5.031 3.478 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.644 -6.556 3.827 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.900 -6.413 4.152 1.00 0.00 H new ATOM 514 N LYS A 31 -2.935 -10.923 2.295 1.00 0.00 N ATOM 515 CA LYS A 31 -3.012 -12.354 2.541 1.00 0.00 C ATOM 516 C LYS A 31 -1.928 -12.769 3.522 1.00 0.00 C ATOM 517 O LYS A 31 -2.178 -13.535 4.450 1.00 0.00 O ATOM 518 CB LYS A 31 -2.852 -13.129 1.227 1.00 0.00 C ATOM 519 CG LYS A 31 -3.026 -14.617 1.498 1.00 0.00 C ATOM 520 CD LYS A 31 -2.911 -15.388 0.188 1.00 0.00 C ATOM 521 CE LYS A 31 -3.103 -16.882 0.465 1.00 0.00 C ATOM 522 NZ LYS A 31 -3.041 -17.648 -0.813 1.00 0.00 N ATOM 0 H LYS A 31 -2.675 -10.672 1.341 1.00 0.00 H new ATOM 0 HA LYS A 31 -3.988 -12.585 2.967 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.590 -12.791 0.500 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.869 -12.938 0.796 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.268 -14.960 2.202 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -3.997 -14.803 1.958 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.661 -15.038 -0.521 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -1.936 -15.213 -0.267 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -2.331 -17.236 1.149 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -4.063 -17.050 0.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -3.172 -18.661 -0.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.793 -17.319 -1.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.115 -17.499 -1.262 1.00 0.00 H new ATOM 536 N SER A 32 -0.720 -12.256 3.308 1.00 0.00 N ATOM 537 CA SER A 32 0.404 -12.581 4.189 1.00 0.00 C ATOM 538 C SER A 32 0.105 -12.164 5.635 1.00 0.00 C ATOM 539 O SER A 32 0.705 -12.688 6.577 1.00 0.00 O ATOM 540 CB SER A 32 1.666 -11.868 3.706 1.00 0.00 C ATOM 541 OG SER A 32 2.772 -12.271 4.502 1.00 0.00 O ATOM 0 H SER A 32 -0.493 -11.621 2.543 1.00 0.00 H new ATOM 0 HA SER A 32 0.557 -13.660 4.161 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.852 -12.105 2.659 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.533 -10.788 3.769 1.00 0.00 H new ATOM 0 HG SER A 32 3.582 -11.815 4.191 1.00 0.00 H new ATOM 547 N GLY A 33 -0.830 -11.225 5.802 1.00 0.00 N ATOM 548 CA GLY A 33 -1.214 -10.741 7.134 1.00 0.00 C ATOM 549 C GLY A 33 -0.345 -9.573 7.573 1.00 0.00 C ATOM 550 O GLY A 33 -0.342 -9.198 8.745 1.00 0.00 O ATOM 0 H GLY A 33 -1.336 -10.784 5.034 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.260 -10.434 7.123 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.127 -11.553 7.856 1.00 0.00 H new ATOM 554 N ALA A 34 0.390 -8.995 6.638 1.00 0.00 N ATOM 555 CA ALA A 34 1.246 -7.869 6.975 1.00 0.00 C ATOM 556 C ALA A 34 0.395 -6.667 7.399 1.00 0.00 C ATOM 557 O ALA A 34 -0.753 -6.526 6.974 1.00 0.00 O ATOM 558 CB ALA A 34 2.133 -7.501 5.776 1.00 0.00 C ATOM 0 H ALA A 34 0.413 -9.279 5.659 1.00 0.00 H new ATOM 0 HA ALA A 34 1.888 -8.152 7.809 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.770 -6.657 6.040 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.755 -8.355 5.508 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.504 -7.230 4.928 1.00 0.00 H new ATOM 564 N THR A 35 0.959 -5.803 8.236 1.00 0.00 N ATOM 565 CA THR A 35 0.227 -4.632 8.702 1.00 0.00 C ATOM 566 C THR A 35 0.157 -3.555 7.614 1.00 0.00 C ATOM 567 O THR A 35 1.014 -3.468 6.742 1.00 0.00 O ATOM 568 CB THR A 35 0.910 -4.071 9.952 1.00 0.00 C ATOM 569 OG1 THR A 35 2.040 -3.312 9.565 1.00 0.00 O ATOM 570 CG2 THR A 35 1.371 -5.223 10.844 1.00 0.00 C ATOM 0 H THR A 35 1.907 -5.889 8.601 1.00 0.00 H new ATOM 0 HA THR A 35 -0.793 -4.932 8.943 1.00 0.00 H new ATOM 0 HB THR A 35 0.206 -3.442 10.497 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.479 -2.949 10.362 1.00 0.00 H new ATOM 0 HG21 THR A 35 1.857 -4.822 11.734 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.509 -5.821 11.140 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.076 -5.848 10.296 1.00 0.00 H new ATOM 578 N TYR A 36 -0.880 -2.738 7.682 1.00 0.00 N ATOM 579 CA TYR A 36 -1.070 -1.673 6.705 1.00 0.00 C ATOM 580 C TYR A 36 0.114 -0.724 6.739 1.00 0.00 C ATOM 581 O TYR A 36 0.555 -0.207 5.715 1.00 0.00 O ATOM 582 CB TYR A 36 -2.343 -0.904 7.039 1.00 0.00 C ATOM 583 CG TYR A 36 -3.484 -1.885 7.236 1.00 0.00 C ATOM 584 CD1 TYR A 36 -3.843 -2.746 6.198 1.00 0.00 C ATOM 585 CD2 TYR A 36 -4.176 -1.950 8.469 1.00 0.00 C ATOM 586 CE1 TYR A 36 -4.885 -3.674 6.376 1.00 0.00 C ATOM 587 CE2 TYR A 36 -5.223 -2.876 8.643 1.00 0.00 C ATOM 588 CZ TYR A 36 -5.575 -3.737 7.601 1.00 0.00 C ATOM 589 OH TYR A 36 -6.600 -4.649 7.788 1.00 0.00 O ATOM 0 H TYR A 36 -1.603 -2.789 8.400 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.152 -2.109 5.709 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -2.197 -0.312 7.942 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -2.582 -0.207 6.236 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -3.319 -2.700 5.255 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -3.901 -1.289 9.277 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -5.156 -4.340 5.570 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.754 -2.920 9.582 1.00 0.00 H new ATOM 0 HH TYR A 36 -6.962 -4.553 8.693 1.00 0.00 H new ATOM 599 N GLU A 37 0.619 -0.509 7.941 1.00 0.00 N ATOM 600 CA GLU A 37 1.762 0.374 8.148 1.00 0.00 C ATOM 601 C GLU A 37 3.012 -0.196 7.470 1.00 0.00 C ATOM 602 O GLU A 37 3.693 0.491 6.711 1.00 0.00 O ATOM 603 CB GLU A 37 2.019 0.555 9.646 1.00 0.00 C ATOM 604 CG GLU A 37 0.889 1.377 10.275 1.00 0.00 C ATOM 605 CD GLU A 37 1.099 1.467 11.787 1.00 0.00 C ATOM 606 OE1 GLU A 37 2.062 0.892 12.270 1.00 0.00 O ATOM 607 OE2 GLU A 37 0.298 2.116 12.444 1.00 0.00 O ATOM 0 H GLU A 37 0.256 -0.934 8.794 1.00 0.00 H new ATOM 0 HA GLU A 37 1.536 1.343 7.703 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.086 -0.418 10.132 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.975 1.056 9.802 1.00 0.00 H new ATOM 0 HG2 GLU A 37 0.868 2.377 9.841 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -0.074 0.915 10.059 1.00 0.00 H new ATOM 614 N GLN A 38 3.290 -1.461 7.719 1.00 0.00 N ATOM 615 CA GLN A 38 4.446 -2.106 7.109 1.00 0.00 C ATOM 616 C GLN A 38 4.332 -2.056 5.583 1.00 0.00 C ATOM 617 O GLN A 38 5.340 -1.838 4.898 1.00 0.00 O ATOM 618 CB GLN A 38 4.538 -3.549 7.587 1.00 0.00 C ATOM 619 CG GLN A 38 5.747 -4.216 6.941 1.00 0.00 C ATOM 620 CD GLN A 38 5.924 -5.619 7.499 1.00 0.00 C ATOM 621 OE1 GLN A 38 5.037 -6.458 7.351 1.00 0.00 O ATOM 622 NE2 GLN A 38 7.029 -5.930 8.125 1.00 0.00 N ATOM 0 H GLN A 38 2.740 -2.061 8.333 1.00 0.00 H new ATOM 0 HA GLN A 38 5.351 -1.576 7.405 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.628 -3.580 8.673 1.00 0.00 H new ATOM 0 HB3 GLN A 38 3.628 -4.089 7.327 1.00 0.00 H new ATOM 0 HG2 GLN A 38 5.615 -4.259 5.860 1.00 0.00 H new ATOM 0 HG3 GLN A 38 6.643 -3.625 7.129 1.00 0.00 H new ATOM 0 HE21 GLN A 38 7.761 -5.230 8.245 1.00 0.00 H new ATOM 0 HE22 GLN A 38 7.159 -6.872 8.493 1.00 0.00 H new ATOM 631 N ILE A 39 3.109 -2.262 5.071 1.00 0.00 N ATOM 632 CA ILE A 39 2.871 -2.232 3.631 1.00 0.00 C ATOM 633 C ILE A 39 3.184 -0.856 3.036 1.00 0.00 C ATOM 634 O ILE A 39 3.887 -0.773 2.016 1.00 0.00 O ATOM 635 CB ILE A 39 1.417 -2.607 3.341 1.00 0.00 C ATOM 636 CG1 ILE A 39 1.197 -4.086 3.674 1.00 0.00 C ATOM 637 CG2 ILE A 39 1.124 -2.382 1.860 1.00 0.00 C ATOM 638 CD1 ILE A 39 -0.303 -4.378 3.692 1.00 0.00 C ATOM 0 H ILE A 39 2.279 -2.449 5.633 1.00 0.00 H new ATOM 0 HA ILE A 39 3.539 -2.956 3.164 1.00 0.00 H new ATOM 0 HB ILE A 39 0.754 -1.990 3.948 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.694 -4.715 2.935 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.638 -4.323 4.642 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.088 -2.648 1.649 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.287 -1.333 1.612 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.788 -3.004 1.259 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -0.466 -5.429 3.928 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.785 -3.757 4.447 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.729 -4.156 2.713 1.00 0.00 H new ATOM 650 N LYS A 40 2.724 0.253 3.656 1.00 0.00 N ATOM 651 CA LYS A 40 3.072 1.546 3.077 1.00 0.00 C ATOM 652 C LYS A 40 4.553 1.786 3.222 1.00 0.00 C ATOM 653 O LYS A 40 5.114 2.441 2.369 1.00 0.00 O ATOM 654 CB LYS A 40 2.348 2.754 3.663 1.00 0.00 C ATOM 655 CG LYS A 40 2.560 2.823 5.162 1.00 0.00 C ATOM 656 CD LYS A 40 2.077 4.188 5.655 1.00 0.00 C ATOM 657 CE LYS A 40 2.276 4.311 7.170 1.00 0.00 C ATOM 658 NZ LYS A 40 3.714 4.085 7.505 1.00 0.00 N ATOM 0 H LYS A 40 2.150 0.275 4.499 1.00 0.00 H new ATOM 0 HA LYS A 40 2.753 1.469 2.038 1.00 0.00 H new ATOM 0 HB2 LYS A 40 2.715 3.668 3.195 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.282 2.689 3.443 1.00 0.00 H new ATOM 0 HG2 LYS A 40 2.011 2.024 5.660 1.00 0.00 H new ATOM 0 HG3 LYS A 40 3.614 2.684 5.403 1.00 0.00 H new ATOM 0 HD2 LYS A 40 2.624 4.980 5.145 1.00 0.00 H new ATOM 0 HD3 LYS A 40 1.023 4.319 5.409 1.00 0.00 H new ATOM 0 HE2 LYS A 40 1.964 5.299 7.509 1.00 0.00 H new ATOM 0 HE3 LYS A 40 1.652 3.584 7.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 3.920 4.489 8.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 3.911 3.064 7.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 4.313 4.545 6.790 1.00 0.00 H new ATOM 672 N GLU A 41 5.143 1.307 4.328 1.00 0.00 N ATOM 673 CA GLU A 41 6.552 1.512 4.568 1.00 0.00 C ATOM 674 C GLU A 41 7.356 0.944 3.418 1.00 0.00 C ATOM 675 O GLU A 41 8.199 1.638 2.877 1.00 0.00 O ATOM 676 CB GLU A 41 6.975 0.841 5.859 1.00 0.00 C ATOM 677 CG GLU A 41 8.458 1.152 6.128 1.00 0.00 C ATOM 678 CD GLU A 41 8.880 0.527 7.440 1.00 0.00 C ATOM 679 OE1 GLU A 41 9.944 0.873 7.922 1.00 0.00 O ATOM 680 OE2 GLU A 41 8.127 -0.282 7.951 1.00 0.00 O ATOM 0 H GLU A 41 4.659 0.781 5.056 1.00 0.00 H new ATOM 0 HA GLU A 41 6.737 2.583 4.650 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.361 1.197 6.686 1.00 0.00 H new ATOM 0 HB3 GLU A 41 6.824 -0.236 5.790 1.00 0.00 H new ATOM 0 HG2 GLU A 41 9.074 0.766 5.316 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.613 2.230 6.161 1.00 0.00 H new ATOM 687 N TRP A 42 7.093 -0.300 3.045 1.00 0.00 N ATOM 688 CA TRP A 42 7.838 -0.889 1.943 1.00 0.00 C ATOM 689 C TRP A 42 7.586 -0.111 0.661 1.00 0.00 C ATOM 690 O TRP A 42 8.509 0.133 -0.109 1.00 0.00 O ATOM 691 CB TRP A 42 7.445 -2.352 1.707 1.00 0.00 C ATOM 692 CG TRP A 42 7.854 -3.237 2.852 1.00 0.00 C ATOM 693 CD1 TRP A 42 9.013 -3.160 3.565 1.00 0.00 C ATOM 694 CD2 TRP A 42 7.119 -4.368 3.410 1.00 0.00 C ATOM 695 NE1 TRP A 42 9.024 -4.168 4.510 1.00 0.00 N ATOM 696 CE2 TRP A 42 7.886 -4.934 4.456 1.00 0.00 C ATOM 697 CE3 TRP A 42 5.873 -4.948 3.114 1.00 0.00 C ATOM 698 CZ2 TRP A 42 7.441 -6.034 5.174 1.00 0.00 C ATOM 699 CZ3 TRP A 42 5.419 -6.060 3.841 1.00 0.00 C ATOM 700 CH2 TRP A 42 6.203 -6.602 4.870 1.00 0.00 C ATOM 0 H TRP A 42 6.392 -0.905 3.473 1.00 0.00 H new ATOM 0 HA TRP A 42 8.893 -0.846 2.213 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.366 -2.419 1.564 1.00 0.00 H new ATOM 0 HB3 TRP A 42 7.911 -2.709 0.789 1.00 0.00 H new ATOM 0 HD1 TRP A 42 9.795 -2.430 3.416 1.00 0.00 H new ATOM 0 HE1 TRP A 42 9.787 -4.324 5.169 1.00 0.00 H new ATOM 0 HE3 TRP A 42 5.262 -4.536 2.324 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 8.049 -6.449 5.964 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 4.461 -6.500 3.607 1.00 0.00 H new ATOM 0 HH2 TRP A 42 5.849 -7.458 5.426 1.00 0.00 H new ATOM 711 N ILE A 43 6.336 0.293 0.450 1.00 0.00 N ATOM 712 CA ILE A 43 5.983 1.034 -0.757 1.00 0.00 C ATOM 713 C ILE A 43 6.711 2.370 -0.842 1.00 0.00 C ATOM 714 O ILE A 43 7.263 2.709 -1.886 1.00 0.00 O ATOM 715 CB ILE A 43 4.463 1.271 -0.775 1.00 0.00 C ATOM 716 CG1 ILE A 43 3.746 -0.056 -1.003 1.00 0.00 C ATOM 717 CG2 ILE A 43 4.090 2.229 -1.905 1.00 0.00 C ATOM 718 CD1 ILE A 43 2.237 0.121 -0.779 1.00 0.00 C ATOM 0 H ILE A 43 5.560 0.123 1.090 1.00 0.00 H new ATOM 0 HA ILE A 43 6.288 0.440 -1.619 1.00 0.00 H new ATOM 0 HB ILE A 43 4.165 1.703 0.180 1.00 0.00 H new ATOM 0 HG12 ILE A 43 3.933 -0.411 -2.016 1.00 0.00 H new ATOM 0 HG13 ILE A 43 4.137 -0.813 -0.323 1.00 0.00 H new ATOM 0 HG21 ILE A 43 3.012 2.388 -1.906 1.00 0.00 H new ATOM 0 HG22 ILE A 43 4.597 3.182 -1.756 1.00 0.00 H new ATOM 0 HG23 ILE A 43 4.395 1.801 -2.860 1.00 0.00 H new ATOM 0 HD11 ILE A 43 1.731 -0.830 -0.943 1.00 0.00 H new ATOM 0 HD12 ILE A 43 2.058 0.456 0.243 1.00 0.00 H new ATOM 0 HD13 ILE A 43 1.850 0.863 -1.477 1.00 0.00 H new ATOM 730 N GLU A 44 6.722 3.121 0.246 1.00 0.00 N ATOM 731 CA GLU A 44 7.367 4.412 0.227 1.00 0.00 C ATOM 732 C GLU A 44 8.876 4.271 0.080 1.00 0.00 C ATOM 733 O GLU A 44 9.502 5.063 -0.616 1.00 0.00 O ATOM 734 CB GLU A 44 6.932 5.272 1.441 1.00 0.00 C ATOM 735 CG GLU A 44 7.454 4.716 2.788 1.00 0.00 C ATOM 736 CD GLU A 44 8.219 5.786 3.575 1.00 0.00 C ATOM 737 OE1 GLU A 44 8.106 5.797 4.790 1.00 0.00 O ATOM 738 OE2 GLU A 44 8.900 6.577 2.946 1.00 0.00 O ATOM 0 H GLU A 44 6.298 2.861 1.137 1.00 0.00 H new ATOM 0 HA GLU A 44 7.035 4.958 -0.656 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.296 6.291 1.308 1.00 0.00 H new ATOM 0 HB3 GLU A 44 5.844 5.324 1.472 1.00 0.00 H new ATOM 0 HG2 GLU A 44 6.616 4.354 3.383 1.00 0.00 H new ATOM 0 HG3 GLU A 44 8.106 3.862 2.603 1.00 0.00 H new ATOM 745 N ASN A 45 9.463 3.246 0.698 1.00 0.00 N ATOM 746 CA ASN A 45 10.901 3.029 0.571 1.00 0.00 C ATOM 747 C ASN A 45 11.267 2.717 -0.886 1.00 0.00 C ATOM 748 O ASN A 45 12.248 3.237 -1.411 1.00 0.00 O ATOM 749 CB ASN A 45 11.338 1.855 1.461 1.00 0.00 C ATOM 750 CG ASN A 45 12.846 1.586 1.326 1.00 0.00 C ATOM 751 OD1 ASN A 45 13.509 2.155 0.457 1.00 0.00 O ATOM 752 ND2 ASN A 45 13.426 0.738 2.143 1.00 0.00 N ATOM 0 H ASN A 45 8.975 2.566 1.280 1.00 0.00 H new ATOM 0 HA ASN A 45 11.414 3.938 0.886 1.00 0.00 H new ATOM 0 HB2 ASN A 45 11.097 2.074 2.501 1.00 0.00 H new ATOM 0 HB3 ASN A 45 10.780 0.960 1.186 1.00 0.00 H new ATOM 0 HD21 ASN A 45 14.425 0.550 2.058 1.00 0.00 H new ATOM 0 HD22 ASN A 45 12.878 0.267 2.863 1.00 0.00 H new