USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=10 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 Single : A 1 THR N :NH3+ 171:sc= -0.0537 (180deg=-0.264) USER MOD Single : A 1 THR OG1 : rot 180:sc= -1.04 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0894 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -169:sc= -0.0155 (180deg=-0.171) USER MOD Single : A 10 GLN : amide:sc= -1.89! C(o=-1.9!,f=-7.7!) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -170:sc= 0.124 USER MOD Single : A 29 SER OG : rot -80:sc= 1.23 USER MOD Single : A 33 LYS NZ :NH3+ 166:sc= -0.0249 (180deg=-0.224) USER MOD Single : A 34 LYS NZ :NH3+ 143:sc= 1.57 (180deg=0.329) USER MOD Single : A 36 GLN : amide:sc= -0.116 X(o=-0.12,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -19.183 1.764 -3.739 1.00 0.00 N ATOM 2 CA THR A 1 -19.909 1.314 -2.533 1.00 0.00 C ATOM 3 C THR A 1 -20.529 -0.064 -2.759 1.00 0.00 C ATOM 4 O THR A 1 -21.141 -0.319 -3.798 1.00 0.00 O ATOM 5 CB THR A 1 -21.009 2.326 -2.129 1.00 0.00 C ATOM 6 OG1 THR A 1 -21.768 1.826 -1.018 1.00 0.00 O ATOM 7 CG2 THR A 1 -21.944 2.624 -3.293 1.00 0.00 C ATOM 0 H1 THR A 1 -18.900 2.758 -3.623 1.00 0.00 H new ATOM 0 H2 THR A 1 -18.336 1.176 -3.874 1.00 0.00 H new ATOM 0 H3 THR A 1 -19.802 1.675 -4.570 1.00 0.00 H new ATOM 0 HA THR A 1 -19.186 1.249 -1.720 1.00 0.00 H new ATOM 0 HB THR A 1 -20.512 3.252 -1.840 1.00 0.00 H new ATOM 0 HG1 THR A 1 -22.458 2.478 -0.773 1.00 0.00 H new ATOM 0 HG21 THR A 1 -22.704 3.338 -2.976 1.00 0.00 H new ATOM 0 HG22 THR A 1 -21.373 3.046 -4.120 1.00 0.00 H new ATOM 0 HG23 THR A 1 -22.425 1.702 -3.618 1.00 0.00 H new ATOM 17 N TRP A 2 -20.357 -0.949 -1.784 1.00 0.00 N ATOM 18 CA TRP A 2 -20.900 -2.301 -1.856 1.00 0.00 C ATOM 19 C TRP A 2 -20.755 -2.970 -0.502 1.00 0.00 C ATOM 20 O TRP A 2 -21.720 -3.468 0.077 1.00 0.00 O ATOM 21 CB TRP A 2 -20.179 -3.113 -2.935 1.00 0.00 C ATOM 22 CG TRP A 2 -20.847 -4.415 -3.249 1.00 0.00 C ATOM 23 CD1 TRP A 2 -20.633 -5.614 -2.639 1.00 0.00 C ATOM 24 CD2 TRP A 2 -21.841 -4.645 -4.253 1.00 0.00 C ATOM 25 NE1 TRP A 2 -21.429 -6.580 -3.203 1.00 0.00 N ATOM 26 CE2 TRP A 2 -22.181 -6.009 -4.197 1.00 0.00 C ATOM 27 CE3 TRP A 2 -22.476 -3.831 -5.193 1.00 0.00 C ATOM 28 CZ2 TRP A 2 -23.129 -6.575 -5.044 1.00 0.00 C ATOM 29 CZ3 TRP A 2 -23.416 -4.394 -6.035 1.00 0.00 C ATOM 30 CH2 TRP A 2 -23.734 -5.755 -5.955 1.00 0.00 C ATOM 0 H TRP A 2 -19.841 -0.752 -0.927 1.00 0.00 H new ATOM 0 HA TRP A 2 -21.956 -2.251 -2.122 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -20.116 -2.517 -3.846 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -19.157 -3.307 -2.610 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -19.938 -5.781 -1.829 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -21.456 -7.562 -2.928 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -22.237 -2.780 -5.261 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -23.378 -7.624 -4.984 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -23.913 -3.774 -6.766 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -24.473 -6.166 -6.627 1.00 0.00 H new ATOM 41 N SER A 3 -19.536 -2.976 -0.013 1.00 0.00 N ATOM 42 CA SER A 3 -19.245 -3.421 1.338 1.00 0.00 C ATOM 43 C SER A 3 -18.683 -2.248 2.130 1.00 0.00 C ATOM 44 O SER A 3 -17.490 -2.198 2.435 1.00 0.00 O ATOM 45 CB SER A 3 -18.249 -4.581 1.310 1.00 0.00 C ATOM 46 OG SER A 3 -18.700 -5.617 0.450 1.00 0.00 O ATOM 0 H SER A 3 -18.715 -2.673 -0.538 1.00 0.00 H new ATOM 0 HA SER A 3 -20.158 -3.775 1.816 1.00 0.00 H new ATOM 0 HB2 SER A 3 -17.276 -4.222 0.974 1.00 0.00 H new ATOM 0 HB3 SER A 3 -18.113 -4.973 2.318 1.00 0.00 H new ATOM 0 HG SER A 3 -18.046 -6.347 0.447 1.00 0.00 H new ATOM 52 N GLY A 4 -19.550 -1.294 2.434 1.00 0.00 N ATOM 53 CA GLY A 4 -19.115 -0.048 3.014 1.00 0.00 C ATOM 54 C GLY A 4 -19.217 1.068 2.000 1.00 0.00 C ATOM 55 O GLY A 4 -18.702 0.938 0.888 1.00 0.00 O ATOM 0 H GLY A 4 -20.557 -1.366 2.286 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -19.725 0.187 3.886 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -18.086 -0.140 3.361 1.00 0.00 H new ATOM 59 N THR A 5 -19.899 2.144 2.368 1.00 0.00 N ATOM 60 CA THR A 5 -20.122 3.266 1.462 1.00 0.00 C ATOM 61 C THR A 5 -18.805 3.805 0.910 1.00 0.00 C ATOM 62 O THR A 5 -18.532 3.699 -0.287 1.00 0.00 O ATOM 63 CB THR A 5 -20.904 4.400 2.158 1.00 0.00 C ATOM 64 OG1 THR A 5 -20.303 4.717 3.425 1.00 0.00 O ATOM 65 CG2 THR A 5 -22.359 4.005 2.366 1.00 0.00 C ATOM 0 H THR A 5 -20.310 2.265 3.293 1.00 0.00 H new ATOM 0 HA THR A 5 -20.718 2.892 0.630 1.00 0.00 H new ATOM 0 HB THR A 5 -20.868 5.279 1.514 1.00 0.00 H new ATOM 0 HG1 THR A 5 -20.808 5.439 3.855 1.00 0.00 H new ATOM 0 HG21 THR A 5 -22.890 4.820 2.858 1.00 0.00 H new ATOM 0 HG22 THR A 5 -22.822 3.800 1.401 1.00 0.00 H new ATOM 0 HG23 THR A 5 -22.408 3.112 2.988 1.00 0.00 H new ATOM 73 N LYS A 6 -17.990 4.376 1.781 1.00 0.00 N ATOM 74 CA LYS A 6 -16.668 4.834 1.385 1.00 0.00 C ATOM 75 C LYS A 6 -15.597 3.925 1.972 1.00 0.00 C ATOM 76 O LYS A 6 -14.446 3.947 1.543 1.00 0.00 O ATOM 77 CB LYS A 6 -16.444 6.278 1.833 1.00 0.00 C ATOM 78 CG LYS A 6 -17.458 7.252 1.260 1.00 0.00 C ATOM 79 CD LYS A 6 -17.186 8.679 1.711 1.00 0.00 C ATOM 80 CE LYS A 6 -17.269 8.814 3.223 1.00 0.00 C ATOM 81 NZ LYS A 6 -17.099 10.222 3.665 1.00 0.00 N ATOM 0 H LYS A 6 -18.218 4.533 2.763 1.00 0.00 H new ATOM 0 HA LYS A 6 -16.600 4.797 0.298 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -16.483 6.323 2.921 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -15.443 6.591 1.537 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -17.434 7.204 0.171 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -18.461 6.957 1.570 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -16.197 8.986 1.372 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -17.906 9.352 1.245 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -18.233 8.439 3.568 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -16.501 8.193 3.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -17.162 10.270 4.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -16.169 10.572 3.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -17.847 10.810 3.245 1.00 0.00 H new ATOM 95 N LYS A 7 -15.997 3.105 2.939 1.00 0.00 N ATOM 96 CA LYS A 7 -15.074 2.193 3.611 1.00 0.00 C ATOM 97 C LYS A 7 -14.512 1.167 2.633 1.00 0.00 C ATOM 98 O LYS A 7 -13.368 0.732 2.763 1.00 0.00 O ATOM 99 CB LYS A 7 -15.776 1.486 4.771 1.00 0.00 C ATOM 100 CG LYS A 7 -16.296 2.443 5.829 1.00 0.00 C ATOM 101 CD LYS A 7 -17.004 1.706 6.952 1.00 0.00 C ATOM 102 CE LYS A 7 -17.555 2.671 7.989 1.00 0.00 C ATOM 103 NZ LYS A 7 -16.478 3.450 8.657 1.00 0.00 N ATOM 0 H LYS A 7 -16.958 3.053 3.277 1.00 0.00 H new ATOM 0 HA LYS A 7 -14.244 2.780 4.005 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -16.608 0.900 4.381 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -15.082 0.785 5.234 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -15.466 3.019 6.238 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -16.983 3.154 5.371 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -17.817 1.108 6.541 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -16.310 1.014 7.429 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -18.254 3.357 7.510 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -18.117 2.114 8.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -16.872 3.954 9.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -15.728 2.803 8.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -16.080 4.138 7.986 1.00 0.00 H new ATOM 117 N ARG A 8 -15.316 0.798 1.641 1.00 0.00 N ATOM 118 CA ARG A 8 -14.876 -0.134 0.614 1.00 0.00 C ATOM 119 C ARG A 8 -13.746 0.497 -0.198 1.00 0.00 C ATOM 120 O ARG A 8 -12.844 -0.190 -0.668 1.00 0.00 O ATOM 121 CB ARG A 8 -16.062 -0.529 -0.283 1.00 0.00 C ATOM 122 CG ARG A 8 -15.790 -1.699 -1.225 1.00 0.00 C ATOM 123 CD ARG A 8 -15.043 -1.265 -2.477 1.00 0.00 C ATOM 124 NE ARG A 8 -14.651 -2.399 -3.309 1.00 0.00 N ATOM 125 CZ ARG A 8 -13.879 -2.294 -4.388 1.00 0.00 C ATOM 126 NH1 ARG A 8 -13.420 -1.106 -4.765 1.00 0.00 N ATOM 127 NH2 ARG A 8 -13.568 -3.375 -5.088 1.00 0.00 N ATOM 0 H ARG A 8 -16.274 1.131 1.528 1.00 0.00 H new ATOM 0 HA ARG A 8 -14.495 -1.043 1.080 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -16.911 -0.782 0.352 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -16.355 0.337 -0.877 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -15.208 -2.458 -0.701 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -16.735 -2.162 -1.510 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -15.673 -0.591 -3.058 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -14.154 -0.703 -2.191 1.00 0.00 H new ATOM 0 HE ARG A 8 -14.988 -3.326 -3.048 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -13.659 -0.273 -4.227 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -12.828 -1.027 -5.592 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -13.920 -4.288 -4.800 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -12.976 -3.294 -5.915 1.00 0.00 H new ATOM 141 N ALA A 9 -13.787 1.814 -0.338 1.00 0.00 N ATOM 142 CA ALA A 9 -12.733 2.535 -1.031 1.00 0.00 C ATOM 143 C ALA A 9 -11.509 2.667 -0.134 1.00 0.00 C ATOM 144 O ALA A 9 -10.371 2.636 -0.602 1.00 0.00 O ATOM 145 CB ALA A 9 -13.224 3.906 -1.471 1.00 0.00 C ATOM 0 H ALA A 9 -14.539 2.403 0.019 1.00 0.00 H new ATOM 0 HA ALA A 9 -12.453 1.972 -1.921 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -12.421 4.431 -1.988 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -14.074 3.790 -2.144 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -13.530 4.481 -0.597 1.00 0.00 H new ATOM 151 N GLN A 10 -11.750 2.790 1.165 1.00 0.00 N ATOM 152 CA GLN A 10 -10.669 2.949 2.128 1.00 0.00 C ATOM 153 C GLN A 10 -9.904 1.643 2.316 1.00 0.00 C ATOM 154 O GLN A 10 -8.734 1.650 2.701 1.00 0.00 O ATOM 155 CB GLN A 10 -11.205 3.436 3.476 1.00 0.00 C ATOM 156 CG GLN A 10 -12.041 4.711 3.402 1.00 0.00 C ATOM 157 CD GLN A 10 -11.309 5.898 2.788 1.00 0.00 C ATOM 158 OE1 GLN A 10 -10.461 5.751 1.908 1.00 0.00 O ATOM 159 NE2 GLN A 10 -11.630 7.091 3.259 1.00 0.00 N ATOM 0 H GLN A 10 -12.684 2.783 1.575 1.00 0.00 H new ATOM 0 HA GLN A 10 -9.985 3.699 1.731 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -11.810 2.645 3.919 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -10.363 3.607 4.147 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -12.940 4.510 2.819 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -12.366 4.979 4.407 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -12.337 7.178 3.989 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -11.170 7.925 2.893 1.00 0.00 H new ATOM 168 N ARG A 11 -10.558 0.519 2.042 1.00 0.00 N ATOM 169 CA ARG A 11 -9.895 -0.774 2.140 1.00 0.00 C ATOM 170 C ARG A 11 -8.997 -0.994 0.928 1.00 0.00 C ATOM 171 O ARG A 11 -8.073 -1.804 0.964 1.00 0.00 O ATOM 172 CB ARG A 11 -10.903 -1.922 2.268 1.00 0.00 C ATOM 173 CG ARG A 11 -11.575 -2.312 0.963 1.00 0.00 C ATOM 174 CD ARG A 11 -12.355 -3.603 1.112 1.00 0.00 C ATOM 175 NE ARG A 11 -11.495 -4.701 1.545 1.00 0.00 N ATOM 176 CZ ARG A 11 -11.944 -5.853 2.035 1.00 0.00 C ATOM 177 NH1 ARG A 11 -13.249 -6.074 2.136 1.00 0.00 N ATOM 178 NH2 ARG A 11 -11.084 -6.785 2.421 1.00 0.00 N ATOM 0 H ARG A 11 -11.535 0.478 1.754 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.287 -0.768 3.045 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -10.392 -2.795 2.675 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.671 -1.637 2.988 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -12.245 -1.514 0.644 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.822 -2.427 0.183 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -13.159 -3.462 1.835 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -12.822 -3.859 0.161 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.486 -4.576 1.467 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -13.912 -5.359 1.837 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -13.589 -6.959 2.512 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.081 -6.618 2.342 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -11.425 -7.670 2.797 1.00 0.00 H new ATOM 192 N ILE A 12 -9.267 -0.260 -0.146 1.00 0.00 N ATOM 193 CA ILE A 12 -8.427 -0.318 -1.333 1.00 0.00 C ATOM 194 C ILE A 12 -7.072 0.303 -1.020 1.00 0.00 C ATOM 195 O ILE A 12 -6.043 -0.100 -1.565 1.00 0.00 O ATOM 196 CB ILE A 12 -9.073 0.416 -2.533 1.00 0.00 C ATOM 197 CG1 ILE A 12 -10.456 -0.166 -2.843 1.00 0.00 C ATOM 198 CG2 ILE A 12 -8.177 0.336 -3.763 1.00 0.00 C ATOM 199 CD1 ILE A 12 -10.442 -1.645 -3.167 1.00 0.00 C ATOM 0 H ILE A 12 -10.058 0.379 -0.218 1.00 0.00 H new ATOM 0 HA ILE A 12 -8.308 -1.365 -1.612 1.00 0.00 H new ATOM 0 HB ILE A 12 -9.192 1.465 -2.262 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -11.110 0.002 -1.987 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -10.887 0.376 -3.685 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.652 0.859 -4.593 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.216 0.801 -3.544 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -8.022 -0.709 -4.033 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -11.458 -1.982 -3.375 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -9.816 -1.820 -4.042 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -10.042 -2.200 -2.318 1.00 0.00 H new ATOM 211 N LEU A 13 -7.085 1.270 -0.103 1.00 0.00 N ATOM 212 CA LEU A 13 -5.869 1.927 0.343 1.00 0.00 C ATOM 213 C LEU A 13 -4.898 0.922 0.944 1.00 0.00 C ATOM 214 O LEU A 13 -3.692 1.115 0.886 1.00 0.00 O ATOM 215 CB LEU A 13 -6.183 3.012 1.376 1.00 0.00 C ATOM 216 CG LEU A 13 -7.063 4.162 0.884 1.00 0.00 C ATOM 217 CD1 LEU A 13 -7.310 5.154 2.010 1.00 0.00 C ATOM 218 CD2 LEU A 13 -6.420 4.856 -0.307 1.00 0.00 C ATOM 0 H LEU A 13 -7.934 1.614 0.345 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.407 2.389 -0.529 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.673 2.544 2.230 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -5.242 3.428 1.737 1.00 0.00 H new ATOM 0 HG LEU A 13 -8.021 3.753 0.564 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -7.938 5.968 1.647 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -7.812 4.650 2.836 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.358 5.557 2.356 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.061 5.671 -0.643 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.449 5.255 -0.015 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.289 4.140 -1.118 1.00 0.00 H new ATOM 230 N ILE A 14 -5.432 -0.152 1.518 1.00 0.00 N ATOM 231 CA ILE A 14 -4.606 -1.202 2.096 1.00 0.00 C ATOM 232 C ILE A 14 -3.720 -1.827 1.029 1.00 0.00 C ATOM 233 O ILE A 14 -2.512 -1.968 1.209 1.00 0.00 O ATOM 234 CB ILE A 14 -5.473 -2.300 2.737 1.00 0.00 C ATOM 235 CG1 ILE A 14 -6.440 -1.683 3.747 1.00 0.00 C ATOM 236 CG2 ILE A 14 -4.600 -3.354 3.404 1.00 0.00 C ATOM 237 CD1 ILE A 14 -5.760 -0.978 4.900 1.00 0.00 C ATOM 0 H ILE A 14 -6.436 -0.316 1.594 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.986 -0.746 2.868 1.00 0.00 H new ATOM 0 HB ILE A 14 -6.052 -2.788 1.953 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -7.085 -0.972 3.230 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.084 -2.468 4.144 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -5.233 -4.121 3.851 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -3.948 -3.810 2.660 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -3.994 -2.886 4.180 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.514 -0.568 5.571 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.137 -1.688 5.444 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.138 -0.170 4.516 1.00 0.00 H new ATOM 249 N PHE A 15 -4.335 -2.174 -0.093 1.00 0.00 N ATOM 250 CA PHE A 15 -3.628 -2.798 -1.202 1.00 0.00 C ATOM 251 C PHE A 15 -2.600 -1.837 -1.771 1.00 0.00 C ATOM 252 O PHE A 15 -1.460 -2.213 -2.056 1.00 0.00 O ATOM 253 CB PHE A 15 -4.621 -3.203 -2.290 1.00 0.00 C ATOM 254 CG PHE A 15 -5.809 -3.957 -1.763 1.00 0.00 C ATOM 255 CD1 PHE A 15 -5.645 -4.989 -0.854 1.00 0.00 C ATOM 256 CD2 PHE A 15 -7.092 -3.620 -2.163 1.00 0.00 C ATOM 257 CE1 PHE A 15 -6.737 -5.673 -0.358 1.00 0.00 C ATOM 258 CE2 PHE A 15 -8.188 -4.300 -1.668 1.00 0.00 C ATOM 259 CZ PHE A 15 -8.009 -5.328 -0.764 1.00 0.00 C ATOM 0 H PHE A 15 -5.331 -2.032 -0.260 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.115 -3.689 -0.838 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -4.968 -2.308 -2.806 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -4.108 -3.819 -3.029 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.652 -5.262 -0.529 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -7.237 -2.816 -2.870 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.595 -6.478 0.348 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -9.183 -4.028 -1.988 1.00 0.00 H new ATOM 0 HZ PHE A 15 -8.864 -5.861 -0.375 1.00 0.00 H new ATOM 269 N LEU A 16 -3.018 -0.592 -1.928 1.00 0.00 N ATOM 270 CA LEU A 16 -2.133 0.460 -2.403 1.00 0.00 C ATOM 271 C LEU A 16 -0.971 0.643 -1.437 1.00 0.00 C ATOM 272 O LEU A 16 0.177 0.749 -1.851 1.00 0.00 O ATOM 273 CB LEU A 16 -2.894 1.779 -2.548 1.00 0.00 C ATOM 274 CG LEU A 16 -4.202 1.697 -3.335 1.00 0.00 C ATOM 275 CD1 LEU A 16 -4.849 3.068 -3.434 1.00 0.00 C ATOM 276 CD2 LEU A 16 -3.964 1.117 -4.720 1.00 0.00 C ATOM 0 H LEU A 16 -3.970 -0.283 -1.732 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.747 0.168 -3.380 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.112 2.165 -1.552 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.242 2.504 -3.035 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.881 1.032 -2.801 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.779 2.992 -3.997 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.061 3.443 -2.433 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.172 3.754 -3.943 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.909 1.068 -5.261 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.266 1.752 -5.265 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.547 0.114 -4.628 1.00 0.00 H new ATOM 288 N LEU A 17 -1.285 0.659 -0.147 1.00 0.00 N ATOM 289 CA LEU A 17 -0.284 0.842 0.899 1.00 0.00 C ATOM 290 C LEU A 17 0.748 -0.282 0.851 1.00 0.00 C ATOM 291 O LEU A 17 1.945 -0.036 0.975 1.00 0.00 O ATOM 292 CB LEU A 17 -0.965 0.892 2.276 1.00 0.00 C ATOM 293 CG LEU A 17 -0.232 1.690 3.366 1.00 0.00 C ATOM 294 CD1 LEU A 17 -1.156 1.927 4.547 1.00 0.00 C ATOM 295 CD2 LEU A 17 1.027 0.972 3.830 1.00 0.00 C ATOM 0 H LEU A 17 -2.236 0.546 0.203 1.00 0.00 H new ATOM 0 HA LEU A 17 0.232 1.787 0.731 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.961 1.318 2.151 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.098 -0.130 2.630 1.00 0.00 H new ATOM 0 HG LEU A 17 0.064 2.647 2.938 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.628 2.493 5.314 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.030 2.489 4.218 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.475 0.969 4.958 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.520 1.564 4.601 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.761 -0.004 4.237 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.703 0.840 2.985 1.00 0.00 H new ATOM 307 N GLU A 18 0.282 -1.513 0.645 1.00 0.00 N ATOM 308 CA GLU A 18 1.180 -2.664 0.554 1.00 0.00 C ATOM 309 C GLU A 18 2.123 -2.525 -0.638 1.00 0.00 C ATOM 310 O GLU A 18 3.202 -3.119 -0.669 1.00 0.00 O ATOM 311 CB GLU A 18 0.388 -3.969 0.460 1.00 0.00 C ATOM 312 CG GLU A 18 -0.469 -4.244 1.685 1.00 0.00 C ATOM 313 CD GLU A 18 -1.124 -5.606 1.647 1.00 0.00 C ATOM 314 OE1 GLU A 18 -1.994 -5.831 0.782 1.00 0.00 O ATOM 315 OE2 GLU A 18 -0.777 -6.460 2.492 1.00 0.00 O ATOM 0 H GLU A 18 -0.707 -1.739 0.538 1.00 0.00 H new ATOM 0 HA GLU A 18 1.779 -2.693 1.464 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.252 -3.934 -0.422 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.082 -4.797 0.318 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.149 -4.168 2.580 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.240 -3.477 1.763 1.00 0.00 H new ATOM 322 N PHE A 19 1.706 -1.740 -1.619 1.00 0.00 N ATOM 323 CA PHE A 19 2.565 -1.403 -2.742 1.00 0.00 C ATOM 324 C PHE A 19 3.462 -0.226 -2.378 1.00 0.00 C ATOM 325 O PHE A 19 4.668 -0.254 -2.607 1.00 0.00 O ATOM 326 CB PHE A 19 1.730 -1.058 -3.975 1.00 0.00 C ATOM 327 CG PHE A 19 2.563 -0.593 -5.131 1.00 0.00 C ATOM 328 CD1 PHE A 19 3.371 -1.483 -5.818 1.00 0.00 C ATOM 329 CD2 PHE A 19 2.552 0.737 -5.519 1.00 0.00 C ATOM 330 CE1 PHE A 19 4.154 -1.055 -6.869 1.00 0.00 C ATOM 331 CE2 PHE A 19 3.331 1.169 -6.572 1.00 0.00 C ATOM 332 CZ PHE A 19 4.133 0.271 -7.247 1.00 0.00 C ATOM 0 H PHE A 19 0.776 -1.324 -1.660 1.00 0.00 H new ATOM 0 HA PHE A 19 3.185 -2.269 -2.974 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.156 -1.935 -4.276 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.011 -0.281 -3.715 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.388 -2.523 -5.528 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.927 1.443 -4.992 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.783 -1.757 -7.396 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.314 2.208 -6.868 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.744 0.607 -8.072 1.00 0.00 H new ATOM 342 N LEU A 20 2.855 0.798 -1.796 1.00 0.00 N ATOM 343 CA LEU A 20 3.558 2.024 -1.432 1.00 0.00 C ATOM 344 C LEU A 20 4.701 1.756 -0.457 1.00 0.00 C ATOM 345 O LEU A 20 5.770 2.351 -0.579 1.00 0.00 O ATOM 346 CB LEU A 20 2.579 3.030 -0.825 1.00 0.00 C ATOM 347 CG LEU A 20 1.457 3.490 -1.758 1.00 0.00 C ATOM 348 CD1 LEU A 20 0.455 4.344 -1.001 1.00 0.00 C ATOM 349 CD2 LEU A 20 2.023 4.255 -2.944 1.00 0.00 C ATOM 0 H LEU A 20 1.862 0.805 -1.562 1.00 0.00 H new ATOM 0 HA LEU A 20 3.990 2.439 -2.343 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.131 2.586 0.064 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.139 3.906 -0.497 1.00 0.00 H new ATOM 0 HG LEU A 20 0.942 2.607 -2.137 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.337 4.663 -1.679 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.023 3.762 -0.187 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.959 5.220 -0.593 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.208 4.573 -3.594 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.565 5.131 -2.587 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.702 3.611 -3.502 1.00 0.00 H new ATOM 361 N LEU A 21 4.486 0.856 0.499 1.00 0.00 N ATOM 362 CA LEU A 21 5.521 0.535 1.475 1.00 0.00 C ATOM 363 C LEU A 21 6.703 -0.149 0.797 1.00 0.00 C ATOM 364 O LEU A 21 7.847 0.016 1.214 1.00 0.00 O ATOM 365 CB LEU A 21 4.961 -0.317 2.630 1.00 0.00 C ATOM 366 CG LEU A 21 4.338 -1.665 2.248 1.00 0.00 C ATOM 367 CD1 LEU A 21 5.397 -2.752 2.115 1.00 0.00 C ATOM 368 CD2 LEU A 21 3.289 -2.073 3.271 1.00 0.00 C ATOM 0 H LEU A 21 3.613 0.341 0.618 1.00 0.00 H new ATOM 0 HA LEU A 21 5.877 1.469 1.910 1.00 0.00 H new ATOM 0 HB2 LEU A 21 5.768 -0.503 3.339 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.207 0.271 3.153 1.00 0.00 H new ATOM 0 HG LEU A 21 3.859 -1.545 1.276 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.920 -3.694 1.843 1.00 0.00 H new ATOM 0 HD12 LEU A 21 6.112 -2.471 1.341 1.00 0.00 H new ATOM 0 HD13 LEU A 21 5.918 -2.870 3.065 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.856 -3.032 2.986 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.754 -2.162 4.253 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.504 -1.317 3.309 1.00 0.00 H new ATOM 380 N ASP A 22 6.423 -0.896 -0.267 1.00 0.00 N ATOM 381 CA ASP A 22 7.472 -1.574 -1.017 1.00 0.00 C ATOM 382 C ASP A 22 8.141 -0.601 -1.974 1.00 0.00 C ATOM 383 O ASP A 22 9.344 -0.675 -2.221 1.00 0.00 O ATOM 384 CB ASP A 22 6.913 -2.768 -1.794 1.00 0.00 C ATOM 385 CG ASP A 22 7.973 -3.454 -2.638 1.00 0.00 C ATOM 386 OD1 ASP A 22 8.764 -4.251 -2.084 1.00 0.00 O ATOM 387 OD2 ASP A 22 8.016 -3.205 -3.863 1.00 0.00 O ATOM 0 H ASP A 22 5.481 -1.046 -0.627 1.00 0.00 H new ATOM 0 HA ASP A 22 8.209 -1.946 -0.305 1.00 0.00 H new ATOM 0 HB2 ASP A 22 6.488 -3.487 -1.094 1.00 0.00 H new ATOM 0 HB3 ASP A 22 6.101 -2.431 -2.438 1.00 0.00 H new ATOM 392 N PHE A 23 7.343 0.310 -2.509 1.00 0.00 N ATOM 393 CA PHE A 23 7.845 1.356 -3.382 1.00 0.00 C ATOM 394 C PHE A 23 8.792 2.262 -2.602 1.00 0.00 C ATOM 395 O PHE A 23 9.896 2.563 -3.056 1.00 0.00 O ATOM 396 CB PHE A 23 6.674 2.166 -3.952 1.00 0.00 C ATOM 397 CG PHE A 23 7.046 3.075 -5.089 1.00 0.00 C ATOM 398 CD1 PHE A 23 7.492 4.364 -4.849 1.00 0.00 C ATOM 399 CD2 PHE A 23 6.942 2.639 -6.399 1.00 0.00 C ATOM 400 CE1 PHE A 23 7.829 5.201 -5.895 1.00 0.00 C ATOM 401 CE2 PHE A 23 7.276 3.472 -7.450 1.00 0.00 C ATOM 402 CZ PHE A 23 7.721 4.754 -7.197 1.00 0.00 C ATOM 0 H PHE A 23 6.336 0.344 -2.351 1.00 0.00 H new ATOM 0 HA PHE A 23 8.391 0.906 -4.211 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.902 1.476 -4.292 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.238 2.764 -3.152 1.00 0.00 H new ATOM 0 HD1 PHE A 23 7.577 4.719 -3.833 1.00 0.00 H new ATOM 0 HD2 PHE A 23 6.596 1.636 -6.602 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.177 6.204 -5.695 1.00 0.00 H new ATOM 0 HE2 PHE A 23 7.189 3.121 -8.468 1.00 0.00 H new ATOM 0 HZ PHE A 23 7.984 5.407 -8.016 1.00 0.00 H new ATOM 412 N CYS A 24 8.358 2.671 -1.417 1.00 0.00 N ATOM 413 CA CYS A 24 9.166 3.515 -0.549 1.00 0.00 C ATOM 414 C CYS A 24 10.402 2.761 -0.067 1.00 0.00 C ATOM 415 O CYS A 24 11.534 3.173 -0.330 1.00 0.00 O ATOM 416 CB CYS A 24 8.337 3.995 0.647 1.00 0.00 C ATOM 417 SG CYS A 24 9.219 5.102 1.772 1.00 0.00 S ATOM 0 H CYS A 24 7.444 2.429 -1.034 1.00 0.00 H new ATOM 0 HA CYS A 24 9.493 4.384 -1.120 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.449 4.506 0.276 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.993 3.126 1.208 1.00 0.00 H new ATOM 0 HG CYS A 24 8.430 5.450 2.745 1.00 0.00 H new ATOM 423 N THR A 25 10.185 1.655 0.630 1.00 0.00 N ATOM 424 CA THR A 25 11.283 0.836 1.108 1.00 0.00 C ATOM 425 C THR A 25 11.248 -0.547 0.468 1.00 0.00 C ATOM 426 O THR A 25 11.973 -0.815 -0.488 1.00 0.00 O ATOM 427 CB THR A 25 11.272 0.712 2.646 1.00 0.00 C ATOM 428 OG1 THR A 25 9.935 0.475 3.114 1.00 0.00 O ATOM 429 CG2 THR A 25 11.824 1.970 3.298 1.00 0.00 C ATOM 0 H THR A 25 9.258 1.307 0.876 1.00 0.00 H new ATOM 0 HA THR A 25 12.208 1.334 0.817 1.00 0.00 H new ATOM 0 HB THR A 25 11.908 -0.130 2.920 1.00 0.00 H new ATOM 0 HG1 THR A 25 9.911 0.555 4.090 1.00 0.00 H new ATOM 0 HG21 THR A 25 11.805 1.856 4.382 1.00 0.00 H new ATOM 0 HG22 THR A 25 12.850 2.131 2.968 1.00 0.00 H new ATOM 0 HG23 THR A 25 11.213 2.826 3.012 1.00 0.00 H new ATOM 437 N GLY A 26 10.377 -1.407 0.964 1.00 0.00 N ATOM 438 CA GLY A 26 10.289 -2.750 0.436 1.00 0.00 C ATOM 439 C GLY A 26 9.439 -3.650 1.304 1.00 0.00 C ATOM 440 O GLY A 26 9.341 -3.442 2.513 1.00 0.00 O ATOM 0 H GLY A 26 9.728 -1.200 1.723 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.870 -2.717 -0.570 1.00 0.00 H new ATOM 0 HA3 GLY A 26 11.291 -3.171 0.350 1.00 0.00 H new ATOM 444 N GLU A 27 8.799 -4.633 0.688 1.00 0.00 N ATOM 445 CA GLU A 27 8.059 -5.640 1.437 1.00 0.00 C ATOM 446 C GLU A 27 8.968 -6.821 1.756 1.00 0.00 C ATOM 447 O GLU A 27 8.758 -7.540 2.733 1.00 0.00 O ATOM 448 CB GLU A 27 6.833 -6.119 0.652 1.00 0.00 C ATOM 449 CG GLU A 27 7.166 -6.674 -0.723 1.00 0.00 C ATOM 450 CD GLU A 27 6.007 -7.411 -1.356 1.00 0.00 C ATOM 451 OE1 GLU A 27 5.077 -6.752 -1.864 1.00 0.00 O ATOM 452 OE2 GLU A 27 6.025 -8.657 -1.355 1.00 0.00 O ATOM 0 H GLU A 27 8.776 -4.755 -0.324 1.00 0.00 H new ATOM 0 HA GLU A 27 7.713 -5.189 2.367 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.320 -6.888 1.230 1.00 0.00 H new ATOM 0 HB3 GLU A 27 6.137 -5.288 0.540 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.470 -5.856 -1.376 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.018 -7.349 -0.640 1.00 0.00 H new ATOM 459 N ASP A 28 9.981 -7.009 0.917 1.00 0.00 N ATOM 460 CA ASP A 28 10.938 -8.093 1.091 1.00 0.00 C ATOM 461 C ASP A 28 12.065 -7.666 2.024 1.00 0.00 C ATOM 462 O ASP A 28 12.705 -8.499 2.666 1.00 0.00 O ATOM 463 CB ASP A 28 11.518 -8.521 -0.262 1.00 0.00 C ATOM 464 CG ASP A 28 12.331 -7.425 -0.926 1.00 0.00 C ATOM 465 OD1 ASP A 28 11.739 -6.583 -1.635 1.00 0.00 O ATOM 466 OD2 ASP A 28 13.565 -7.398 -0.742 1.00 0.00 O ATOM 0 H ASP A 28 10.160 -6.419 0.104 1.00 0.00 H new ATOM 0 HA ASP A 28 10.414 -8.940 1.534 1.00 0.00 H new ATOM 0 HB2 ASP A 28 12.148 -9.399 -0.121 1.00 0.00 H new ATOM 0 HB3 ASP A 28 10.704 -8.815 -0.924 1.00 0.00 H new ATOM 471 N SER A 29 12.301 -6.364 2.089 1.00 0.00 N ATOM 472 CA SER A 29 13.338 -5.812 2.943 1.00 0.00 C ATOM 473 C SER A 29 13.058 -4.346 3.236 1.00 0.00 C ATOM 474 O SER A 29 12.455 -3.649 2.423 1.00 0.00 O ATOM 475 CB SER A 29 14.711 -5.967 2.287 1.00 0.00 C ATOM 476 OG SER A 29 14.676 -5.576 0.923 1.00 0.00 O ATOM 0 H SER A 29 11.783 -5.666 1.555 1.00 0.00 H new ATOM 0 HA SER A 29 13.339 -6.363 3.884 1.00 0.00 H new ATOM 0 HB2 SER A 29 15.443 -5.362 2.823 1.00 0.00 H new ATOM 0 HB3 SER A 29 15.038 -7.004 2.362 1.00 0.00 H new ATOM 0 HG SER A 29 14.307 -6.306 0.383 1.00 0.00 H new ATOM 482 N VAL A 30 13.498 -3.884 4.394 1.00 0.00 N ATOM 483 CA VAL A 30 13.280 -2.504 4.796 1.00 0.00 C ATOM 484 C VAL A 30 14.601 -1.889 5.242 1.00 0.00 C ATOM 485 O VAL A 30 14.862 -1.724 6.437 1.00 0.00 O ATOM 486 CB VAL A 30 12.241 -2.382 5.936 1.00 0.00 C ATOM 487 CG1 VAL A 30 11.871 -0.924 6.169 1.00 0.00 C ATOM 488 CG2 VAL A 30 10.996 -3.206 5.635 1.00 0.00 C ATOM 0 H VAL A 30 14.010 -4.446 5.074 1.00 0.00 H new ATOM 0 HA VAL A 30 12.884 -1.969 3.933 1.00 0.00 H new ATOM 0 HB VAL A 30 12.694 -2.776 6.846 1.00 0.00 H new ATOM 0 HG11 VAL A 30 11.139 -0.859 6.974 1.00 0.00 H new ATOM 0 HG12 VAL A 30 12.763 -0.361 6.443 1.00 0.00 H new ATOM 0 HG13 VAL A 30 11.445 -0.507 5.257 1.00 0.00 H new ATOM 0 HG21 VAL A 30 10.284 -3.101 6.453 1.00 0.00 H new ATOM 0 HG22 VAL A 30 10.541 -2.853 4.710 1.00 0.00 H new ATOM 0 HG23 VAL A 30 11.271 -4.255 5.526 1.00 0.00 H new ATOM 498 N ASP A 31 15.440 -1.580 4.270 1.00 0.00 N ATOM 499 CA ASP A 31 16.759 -1.025 4.538 1.00 0.00 C ATOM 500 C ASP A 31 16.935 0.274 3.754 1.00 0.00 C ATOM 501 O ASP A 31 16.001 0.744 3.104 1.00 0.00 O ATOM 502 CB ASP A 31 17.841 -2.039 4.145 1.00 0.00 C ATOM 503 CG ASP A 31 19.149 -1.818 4.881 1.00 0.00 C ATOM 504 OD1 ASP A 31 19.947 -0.958 4.456 1.00 0.00 O ATOM 505 OD2 ASP A 31 19.381 -2.503 5.896 1.00 0.00 O ATOM 0 H ASP A 31 15.231 -1.704 3.279 1.00 0.00 H new ATOM 0 HA ASP A 31 16.854 -0.811 5.603 1.00 0.00 H new ATOM 0 HB2 ASP A 31 17.480 -3.047 4.350 1.00 0.00 H new ATOM 0 HB3 ASP A 31 18.018 -1.976 3.071 1.00 0.00 H new ATOM 510 N GLY A 32 18.127 0.847 3.812 1.00 0.00 N ATOM 511 CA GLY A 32 18.387 2.095 3.130 1.00 0.00 C ATOM 512 C GLY A 32 19.341 1.917 1.975 1.00 0.00 C ATOM 513 O GLY A 32 20.022 2.861 1.568 1.00 0.00 O ATOM 0 H GLY A 32 18.923 0.466 4.323 1.00 0.00 H new ATOM 0 HA2 GLY A 32 17.448 2.511 2.765 1.00 0.00 H new ATOM 0 HA3 GLY A 32 18.802 2.815 3.836 1.00 0.00 H new ATOM 517 N LYS A 33 19.386 0.698 1.447 1.00 0.00 N ATOM 518 CA LYS A 33 20.237 0.382 0.310 1.00 0.00 C ATOM 519 C LYS A 33 19.784 1.172 -0.906 1.00 0.00 C ATOM 520 O LYS A 33 20.601 1.666 -1.684 1.00 0.00 O ATOM 521 CB LYS A 33 20.190 -1.116 -0.002 1.00 0.00 C ATOM 522 CG LYS A 33 20.630 -2.007 1.150 1.00 0.00 C ATOM 523 CD LYS A 33 22.080 -1.757 1.534 1.00 0.00 C ATOM 524 CE LYS A 33 22.535 -2.701 2.634 1.00 0.00 C ATOM 525 NZ LYS A 33 22.518 -4.123 2.195 1.00 0.00 N ATOM 0 H LYS A 33 18.839 -0.090 1.793 1.00 0.00 H new ATOM 0 HA LYS A 33 21.263 0.653 0.560 1.00 0.00 H new ATOM 0 HB2 LYS A 33 19.173 -1.385 -0.286 1.00 0.00 H new ATOM 0 HB3 LYS A 33 20.826 -1.316 -0.865 1.00 0.00 H new ATOM 0 HG2 LYS A 33 19.989 -1.828 2.013 1.00 0.00 H new ATOM 0 HG3 LYS A 33 20.503 -3.053 0.870 1.00 0.00 H new ATOM 0 HD2 LYS A 33 22.716 -1.883 0.658 1.00 0.00 H new ATOM 0 HD3 LYS A 33 22.197 -0.726 1.867 1.00 0.00 H new ATOM 0 HE2 LYS A 33 23.543 -2.431 2.948 1.00 0.00 H new ATOM 0 HE3 LYS A 33 21.888 -2.583 3.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 23.050 -4.703 2.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 21.535 -4.460 2.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 22.957 -4.202 1.255 1.00 0.00 H new ATOM 539 N LYS A 34 18.472 1.283 -1.061 1.00 0.00 N ATOM 540 CA LYS A 34 17.901 2.068 -2.137 1.00 0.00 C ATOM 541 C LYS A 34 17.914 3.554 -1.783 1.00 0.00 C ATOM 542 O LYS A 34 18.585 4.341 -2.451 1.00 0.00 O ATOM 543 CB LYS A 34 16.486 1.578 -2.472 1.00 0.00 C ATOM 544 CG LYS A 34 15.561 1.467 -1.271 1.00 0.00 C ATOM 545 CD LYS A 34 14.299 0.696 -1.610 1.00 0.00 C ATOM 546 CE LYS A 34 13.430 1.436 -2.612 1.00 0.00 C ATOM 547 NZ LYS A 34 12.204 0.669 -2.945 1.00 0.00 N ATOM 0 H LYS A 34 17.785 0.837 -0.452 1.00 0.00 H new ATOM 0 HA LYS A 34 18.514 1.936 -3.029 1.00 0.00 H new ATOM 0 HB2 LYS A 34 16.041 2.259 -3.197 1.00 0.00 H new ATOM 0 HB3 LYS A 34 16.556 0.602 -2.953 1.00 0.00 H new ATOM 0 HG2 LYS A 34 16.083 0.971 -0.453 1.00 0.00 H new ATOM 0 HG3 LYS A 34 15.296 2.465 -0.921 1.00 0.00 H new ATOM 0 HD2 LYS A 34 14.568 -0.279 -2.015 1.00 0.00 H new ATOM 0 HD3 LYS A 34 13.728 0.516 -0.699 1.00 0.00 H new ATOM 0 HE2 LYS A 34 13.152 2.408 -2.205 1.00 0.00 H new ATOM 0 HE3 LYS A 34 14.001 1.623 -3.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 11.406 1.325 -3.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 12.354 0.140 -3.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 11.991 0.003 -2.175 1.00 0.00 H new ATOM 561 N ARG A 35 17.203 3.927 -0.717 1.00 0.00 N ATOM 562 CA ARG A 35 17.166 5.310 -0.252 1.00 0.00 C ATOM 563 C ARG A 35 16.246 5.455 0.959 1.00 0.00 C ATOM 564 O ARG A 35 15.123 4.949 0.960 1.00 0.00 O ATOM 565 CB ARG A 35 16.685 6.251 -1.365 1.00 0.00 C ATOM 566 CG ARG A 35 16.804 7.724 -1.007 1.00 0.00 C ATOM 567 CD ARG A 35 18.253 8.124 -0.788 1.00 0.00 C ATOM 568 NE ARG A 35 18.382 9.515 -0.365 1.00 0.00 N ATOM 569 CZ ARG A 35 19.474 10.249 -0.558 1.00 0.00 C ATOM 570 NH1 ARG A 35 20.520 9.733 -1.189 1.00 0.00 N ATOM 571 NH2 ARG A 35 19.518 11.500 -0.122 1.00 0.00 N ATOM 0 H ARG A 35 16.642 3.284 -0.158 1.00 0.00 H new ATOM 0 HA ARG A 35 18.182 5.583 0.034 1.00 0.00 H new ATOM 0 HB2 ARG A 35 17.263 6.057 -2.269 1.00 0.00 H new ATOM 0 HB3 ARG A 35 15.644 6.024 -1.597 1.00 0.00 H new ATOM 0 HG2 ARG A 35 16.374 8.330 -1.804 1.00 0.00 H new ATOM 0 HG3 ARG A 35 16.228 7.929 -0.105 1.00 0.00 H new ATOM 0 HD2 ARG A 35 18.698 7.474 -0.035 1.00 0.00 H new ATOM 0 HD3 ARG A 35 18.813 7.973 -1.711 1.00 0.00 H new ATOM 0 HE ARG A 35 17.588 9.949 0.106 1.00 0.00 H new ATOM 0 HH11 ARG A 35 20.488 8.771 -1.527 1.00 0.00 H new ATOM 0 HH12 ARG A 35 21.357 10.298 -1.336 1.00 0.00 H new ATOM 0 HH21 ARG A 35 18.714 11.900 0.362 1.00 0.00 H new ATOM 0 HH22 ARG A 35 20.356 12.063 -0.270 1.00 0.00 H new ATOM 585 N GLN A 36 16.740 6.126 1.990 1.00 0.00 N ATOM 586 CA GLN A 36 15.917 6.521 3.128 1.00 0.00 C ATOM 587 C GLN A 36 16.291 7.929 3.563 1.00 0.00 C ATOM 588 O GLN A 36 17.268 8.077 4.326 1.00 0.00 O ATOM 589 CB GLN A 36 16.066 5.562 4.314 1.00 0.00 C ATOM 590 CG GLN A 36 15.459 4.189 4.089 1.00 0.00 C ATOM 591 CD GLN A 36 15.237 3.437 5.387 1.00 0.00 C ATOM 592 OE1 GLN A 36 14.164 3.522 5.989 1.00 0.00 O ATOM 593 NE2 GLN A 36 16.248 2.714 5.838 1.00 0.00 N ATOM 594 OXT GLN A 36 15.619 8.886 3.130 1.00 0.00 O ATOM 0 H GLN A 36 17.717 6.411 2.063 1.00 0.00 H new ATOM 0 HA GLN A 36 14.876 6.487 2.807 1.00 0.00 H new ATOM 0 HB2 GLN A 36 17.126 5.445 4.540 1.00 0.00 H new ATOM 0 HB3 GLN A 36 15.601 6.012 5.191 1.00 0.00 H new ATOM 0 HG2 GLN A 36 14.508 4.296 3.567 1.00 0.00 H new ATOM 0 HG3 GLN A 36 16.114 3.606 3.442 1.00 0.00 H new ATOM 0 HE21 GLN A 36 17.119 2.670 5.309 1.00 0.00 H new ATOM 0 HE22 GLN A 36 16.157 2.200 6.714 1.00 0.00 H new TER 603 GLN A 36