USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=9 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 1 THR N :NH3+ 166:sc= 1.21 (180deg=0) USER MOD Set 1.2: A 1 THR OG1 : rot 180:sc= 0 USER MOD Set 1.3: A 5 THR OG1 : rot 180:sc= 1.07 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 167:sc= -0.0297 (180deg=-0.303) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.247 X(o=-0.25,f=-0.55) USER MOD Single : A 24 CYS SG : rot -26:sc= 0.0512 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.821 USER MOD Single : A 29 SER OG : rot 180:sc= 0.514 USER MOD Single : A 33 LYS NZ :NH3+ 175:sc= 0.0502 (180deg=0.00393) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -0.426 K(o=-0.43,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -23.601 -1.934 6.479 1.00 0.00 N ATOM 2 CA THR A 1 -22.782 -2.865 7.283 1.00 0.00 C ATOM 3 C THR A 1 -21.776 -2.098 8.138 1.00 0.00 C ATOM 4 O THR A 1 -21.102 -1.189 7.651 1.00 0.00 O ATOM 5 CB THR A 1 -22.033 -3.856 6.369 1.00 0.00 C ATOM 6 OG1 THR A 1 -21.477 -3.160 5.242 1.00 0.00 O ATOM 7 CG2 THR A 1 -22.965 -4.958 5.886 1.00 0.00 C ATOM 0 H1 THR A 1 -24.106 -2.465 5.740 1.00 0.00 H new ATOM 0 H2 THR A 1 -24.290 -1.457 7.095 1.00 0.00 H new ATOM 0 H3 THR A 1 -22.984 -1.224 6.035 1.00 0.00 H new ATOM 0 HA THR A 1 -23.453 -3.421 7.938 1.00 0.00 H new ATOM 0 HB THR A 1 -21.228 -4.312 6.945 1.00 0.00 H new ATOM 0 HG1 THR A 1 -21.002 -3.795 4.667 1.00 0.00 H new ATOM 0 HG21 THR A 1 -22.414 -5.645 5.243 1.00 0.00 H new ATOM 0 HG22 THR A 1 -23.360 -5.502 6.744 1.00 0.00 H new ATOM 0 HG23 THR A 1 -23.789 -4.518 5.325 1.00 0.00 H new ATOM 17 N TRP A 2 -21.686 -2.457 9.416 1.00 0.00 N ATOM 18 CA TRP A 2 -20.753 -1.811 10.331 1.00 0.00 C ATOM 19 C TRP A 2 -19.320 -2.038 9.879 1.00 0.00 C ATOM 20 O TRP A 2 -18.868 -3.183 9.789 1.00 0.00 O ATOM 21 CB TRP A 2 -20.938 -2.334 11.757 1.00 0.00 C ATOM 22 CG TRP A 2 -22.147 -1.784 12.449 1.00 0.00 C ATOM 23 CD1 TRP A 2 -22.182 -0.712 13.292 1.00 0.00 C ATOM 24 CD2 TRP A 2 -23.492 -2.275 12.365 1.00 0.00 C ATOM 25 NE1 TRP A 2 -23.463 -0.506 13.739 1.00 0.00 N ATOM 26 CE2 TRP A 2 -24.288 -1.450 13.183 1.00 0.00 C ATOM 27 CE3 TRP A 2 -24.100 -3.328 11.677 1.00 0.00 C ATOM 28 CZ2 TRP A 2 -25.657 -1.649 13.331 1.00 0.00 C ATOM 29 CZ3 TRP A 2 -25.459 -3.523 11.825 1.00 0.00 C ATOM 30 CH2 TRP A 2 -26.225 -2.687 12.646 1.00 0.00 C ATOM 0 H TRP A 2 -22.250 -3.193 9.841 1.00 0.00 H new ATOM 0 HA TRP A 2 -20.961 -0.741 10.323 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -21.010 -3.421 11.729 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -20.052 -2.088 12.342 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -21.327 -0.113 13.567 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -23.755 0.231 14.381 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -23.518 -3.978 11.041 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -26.250 -1.006 13.965 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -25.939 -4.334 11.298 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -27.286 -2.866 12.740 1.00 0.00 H new ATOM 41 N SER A 3 -18.626 -0.944 9.589 1.00 0.00 N ATOM 42 CA SER A 3 -17.259 -0.994 9.088 1.00 0.00 C ATOM 43 C SER A 3 -17.204 -1.757 7.764 1.00 0.00 C ATOM 44 O SER A 3 -16.332 -2.599 7.548 1.00 0.00 O ATOM 45 CB SER A 3 -16.331 -1.638 10.122 1.00 0.00 C ATOM 46 OG SER A 3 -16.459 -1.007 11.386 1.00 0.00 O ATOM 0 H SER A 3 -18.995 0.001 9.694 1.00 0.00 H new ATOM 0 HA SER A 3 -16.917 0.026 8.911 1.00 0.00 H new ATOM 0 HB2 SER A 3 -16.566 -2.698 10.216 1.00 0.00 H new ATOM 0 HB3 SER A 3 -15.298 -1.570 9.781 1.00 0.00 H new ATOM 0 HG SER A 3 -15.858 -1.438 12.029 1.00 0.00 H new ATOM 52 N GLY A 4 -18.152 -1.458 6.883 1.00 0.00 N ATOM 53 CA GLY A 4 -18.209 -2.127 5.599 1.00 0.00 C ATOM 54 C GLY A 4 -18.773 -1.240 4.507 1.00 0.00 C ATOM 55 O GLY A 4 -18.193 -1.139 3.424 1.00 0.00 O ATOM 0 H GLY A 4 -18.883 -0.763 7.036 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -17.207 -2.452 5.318 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -18.822 -3.024 5.687 1.00 0.00 H new ATOM 59 N THR A 5 -19.896 -0.594 4.800 1.00 0.00 N ATOM 60 CA THR A 5 -20.580 0.263 3.845 1.00 0.00 C ATOM 61 C THR A 5 -19.636 1.299 3.236 1.00 0.00 C ATOM 62 O THR A 5 -19.500 1.388 2.016 1.00 0.00 O ATOM 63 CB THR A 5 -21.748 0.992 4.525 1.00 0.00 C ATOM 64 OG1 THR A 5 -22.181 0.252 5.674 1.00 0.00 O ATOM 65 CG2 THR A 5 -22.908 1.142 3.567 1.00 0.00 C ATOM 0 H THR A 5 -20.357 -0.651 5.708 1.00 0.00 H new ATOM 0 HA THR A 5 -20.953 -0.378 3.047 1.00 0.00 H new ATOM 0 HB THR A 5 -21.406 1.981 4.830 1.00 0.00 H new ATOM 0 HG1 THR A 5 -22.925 0.722 6.105 1.00 0.00 H new ATOM 0 HG21 THR A 5 -23.727 1.661 4.066 1.00 0.00 H new ATOM 0 HG22 THR A 5 -22.590 1.717 2.698 1.00 0.00 H new ATOM 0 HG23 THR A 5 -23.245 0.156 3.246 1.00 0.00 H new ATOM 73 N LYS A 6 -18.970 2.061 4.090 1.00 0.00 N ATOM 74 CA LYS A 6 -18.091 3.127 3.634 1.00 0.00 C ATOM 75 C LYS A 6 -16.627 2.718 3.744 1.00 0.00 C ATOM 76 O LYS A 6 -15.742 3.562 3.903 1.00 0.00 O ATOM 77 CB LYS A 6 -18.348 4.401 4.437 1.00 0.00 C ATOM 78 CG LYS A 6 -19.771 4.916 4.300 1.00 0.00 C ATOM 79 CD LYS A 6 -19.971 6.245 5.016 1.00 0.00 C ATOM 80 CE LYS A 6 -19.113 7.349 4.414 1.00 0.00 C ATOM 81 NZ LYS A 6 -19.345 7.507 2.952 1.00 0.00 N ATOM 0 H LYS A 6 -19.022 1.961 5.104 1.00 0.00 H new ATOM 0 HA LYS A 6 -18.308 3.320 2.583 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -18.137 4.209 5.489 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -17.655 5.176 4.110 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -20.013 5.034 3.244 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -20.464 4.178 4.706 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -21.021 6.532 4.963 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -19.725 6.129 6.072 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -19.329 8.291 4.918 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -18.061 7.127 4.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -18.917 8.397 2.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -18.913 6.709 2.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -20.367 7.525 2.763 1.00 0.00 H new ATOM 95 N LYS A 7 -16.374 1.421 3.653 1.00 0.00 N ATOM 96 CA LYS A 7 -15.015 0.901 3.727 1.00 0.00 C ATOM 97 C LYS A 7 -14.649 0.184 2.431 1.00 0.00 C ATOM 98 O LYS A 7 -13.803 -0.709 2.415 1.00 0.00 O ATOM 99 CB LYS A 7 -14.871 -0.055 4.915 1.00 0.00 C ATOM 100 CG LYS A 7 -15.147 0.591 6.268 1.00 0.00 C ATOM 101 CD LYS A 7 -14.166 1.712 6.584 1.00 0.00 C ATOM 102 CE LYS A 7 -12.733 1.203 6.675 1.00 0.00 C ATOM 103 NZ LYS A 7 -11.782 2.280 7.050 1.00 0.00 N ATOM 0 H LYS A 7 -17.092 0.708 3.528 1.00 0.00 H new ATOM 0 HA LYS A 7 -14.334 1.740 3.869 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -15.554 -0.893 4.778 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -13.861 -0.464 4.919 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -16.163 0.986 6.279 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -15.092 -0.168 7.048 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -14.231 2.479 5.813 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -14.445 2.183 7.526 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -12.680 0.400 7.410 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -12.438 0.777 5.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -10.819 1.891 7.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -11.813 3.035 6.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -12.047 2.670 7.977 1.00 0.00 H new ATOM 117 N ARG A 8 -15.285 0.594 1.344 1.00 0.00 N ATOM 118 CA ARG A 8 -15.081 -0.045 0.053 1.00 0.00 C ATOM 119 C ARG A 8 -13.835 0.531 -0.618 1.00 0.00 C ATOM 120 O ARG A 8 -12.923 -0.203 -0.981 1.00 0.00 O ATOM 121 CB ARG A 8 -16.330 0.151 -0.821 1.00 0.00 C ATOM 122 CG ARG A 8 -16.441 -0.793 -2.018 1.00 0.00 C ATOM 123 CD ARG A 8 -15.428 -0.477 -3.107 1.00 0.00 C ATOM 124 NE ARG A 8 -15.511 0.915 -3.551 1.00 0.00 N ATOM 125 CZ ARG A 8 -14.755 1.434 -4.517 1.00 0.00 C ATOM 126 NH1 ARG A 8 -13.874 0.673 -5.158 1.00 0.00 N ATOM 127 NH2 ARG A 8 -14.879 2.715 -4.839 1.00 0.00 N ATOM 0 H ARG A 8 -15.949 1.369 1.331 1.00 0.00 H new ATOM 0 HA ARG A 8 -14.925 -1.115 0.190 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -17.214 0.025 -0.196 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -16.341 1.178 -1.186 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -16.298 -1.820 -1.681 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -17.447 -0.731 -2.433 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -14.423 -0.679 -2.736 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -15.593 -1.138 -3.957 1.00 0.00 H new ATOM 0 HE ARG A 8 -16.189 1.525 -3.093 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -13.775 -0.312 -4.911 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -13.297 1.074 -5.897 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -15.553 3.302 -4.347 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -14.300 3.113 -5.579 1.00 0.00 H new ATOM 141 N ALA A 9 -13.791 1.847 -0.767 1.00 0.00 N ATOM 142 CA ALA A 9 -12.635 2.499 -1.369 1.00 0.00 C ATOM 143 C ALA A 9 -11.483 2.565 -0.374 1.00 0.00 C ATOM 144 O ALA A 9 -10.314 2.631 -0.753 1.00 0.00 O ATOM 145 CB ALA A 9 -13.002 3.892 -1.857 1.00 0.00 C ATOM 0 H ALA A 9 -14.537 2.482 -0.482 1.00 0.00 H new ATOM 0 HA ALA A 9 -12.314 1.909 -2.228 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -12.127 4.364 -2.303 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -13.795 3.820 -2.602 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -13.348 4.493 -1.016 1.00 0.00 H new ATOM 151 N GLN A 10 -11.825 2.523 0.906 1.00 0.00 N ATOM 152 CA GLN A 10 -10.827 2.571 1.966 1.00 0.00 C ATOM 153 C GLN A 10 -10.132 1.225 2.138 1.00 0.00 C ATOM 154 O GLN A 10 -9.090 1.139 2.787 1.00 0.00 O ATOM 155 CB GLN A 10 -11.463 3.012 3.283 1.00 0.00 C ATOM 156 CG GLN A 10 -11.859 4.479 3.299 1.00 0.00 C ATOM 157 CD GLN A 10 -10.671 5.401 3.102 1.00 0.00 C ATOM 158 OE1 GLN A 10 -10.326 5.766 1.977 1.00 0.00 O ATOM 159 NE2 GLN A 10 -10.038 5.785 4.195 1.00 0.00 N ATOM 0 H GLN A 10 -12.788 2.456 1.236 1.00 0.00 H new ATOM 0 HA GLN A 10 -10.073 3.303 1.677 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -12.346 2.403 3.474 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -10.763 2.823 4.097 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -12.592 4.663 2.514 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -12.343 4.712 4.248 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -10.355 5.461 5.109 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -9.232 6.406 4.126 1.00 0.00 H new ATOM 168 N ARG A 11 -10.699 0.172 1.563 1.00 0.00 N ATOM 169 CA ARG A 11 -10.041 -1.127 1.591 1.00 0.00 C ATOM 170 C ARG A 11 -8.906 -1.127 0.573 1.00 0.00 C ATOM 171 O ARG A 11 -7.902 -1.816 0.738 1.00 0.00 O ATOM 172 CB ARG A 11 -11.030 -2.268 1.303 1.00 0.00 C ATOM 173 CG ARG A 11 -11.270 -2.530 -0.175 1.00 0.00 C ATOM 174 CD ARG A 11 -12.264 -3.657 -0.390 1.00 0.00 C ATOM 175 NE ARG A 11 -11.798 -4.926 0.166 1.00 0.00 N ATOM 176 CZ ARG A 11 -12.378 -6.101 -0.075 1.00 0.00 C ATOM 177 NH1 ARG A 11 -13.430 -6.180 -0.886 1.00 0.00 N ATOM 178 NH2 ARG A 11 -11.895 -7.200 0.486 1.00 0.00 N ATOM 0 H ARG A 11 -11.597 0.190 1.080 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.640 -1.298 2.590 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -10.657 -3.182 1.766 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.983 -2.036 1.778 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -11.641 -1.622 -0.650 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.326 -2.780 -0.659 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -13.216 -3.390 0.069 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -12.447 -3.777 -1.458 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.980 -4.911 0.775 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -13.798 -5.337 -1.328 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -13.869 -7.083 -1.066 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.082 -7.144 1.100 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.336 -8.102 0.304 1.00 0.00 H new ATOM 192 N ILE A 12 -9.071 -0.315 -0.469 1.00 0.00 N ATOM 193 CA ILE A 12 -8.053 -0.159 -1.499 1.00 0.00 C ATOM 194 C ILE A 12 -6.826 0.530 -0.912 1.00 0.00 C ATOM 195 O ILE A 12 -5.695 0.297 -1.341 1.00 0.00 O ATOM 196 CB ILE A 12 -8.591 0.660 -2.694 1.00 0.00 C ATOM 197 CG1 ILE A 12 -9.860 0.009 -3.250 1.00 0.00 C ATOM 198 CG2 ILE A 12 -7.535 0.785 -3.786 1.00 0.00 C ATOM 199 CD1 ILE A 12 -10.509 0.795 -4.371 1.00 0.00 C ATOM 0 H ILE A 12 -9.908 0.248 -0.620 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.778 -1.150 -1.860 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.834 1.663 -2.342 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -9.616 -0.990 -3.613 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -10.579 -0.113 -2.440 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.937 1.365 -4.616 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -6.655 1.287 -3.385 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.257 -0.208 -4.139 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -11.402 0.271 -4.713 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -10.786 1.785 -4.008 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -9.807 0.895 -5.199 1.00 0.00 H new ATOM 211 N LEU A 13 -7.071 1.369 0.090 1.00 0.00 N ATOM 212 CA LEU A 13 -6.013 2.055 0.817 1.00 0.00 C ATOM 213 C LEU A 13 -5.027 1.038 1.388 1.00 0.00 C ATOM 214 O LEU A 13 -3.823 1.273 1.394 1.00 0.00 O ATOM 215 CB LEU A 13 -6.643 2.922 1.931 1.00 0.00 C ATOM 216 CG LEU A 13 -5.712 3.851 2.742 1.00 0.00 C ATOM 217 CD1 LEU A 13 -4.882 3.074 3.756 1.00 0.00 C ATOM 218 CD2 LEU A 13 -4.808 4.655 1.822 1.00 0.00 C ATOM 0 H LEU A 13 -8.010 1.591 0.420 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.459 2.708 0.143 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.417 3.540 1.476 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.141 2.253 2.633 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.349 4.542 3.293 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.241 3.763 4.306 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.545 2.561 4.453 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.265 2.341 3.236 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.163 5.300 2.419 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.194 3.976 1.230 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -5.417 5.266 1.156 1.00 0.00 H new ATOM 230 N ILE A 14 -5.545 -0.100 1.837 1.00 0.00 N ATOM 231 CA ILE A 14 -4.708 -1.163 2.386 1.00 0.00 C ATOM 232 C ILE A 14 -3.721 -1.665 1.333 1.00 0.00 C ATOM 233 O ILE A 14 -2.523 -1.778 1.589 1.00 0.00 O ATOM 234 CB ILE A 14 -5.562 -2.344 2.894 1.00 0.00 C ATOM 235 CG1 ILE A 14 -6.595 -1.852 3.914 1.00 0.00 C ATOM 236 CG2 ILE A 14 -4.673 -3.416 3.512 1.00 0.00 C ATOM 237 CD1 ILE A 14 -7.544 -2.932 4.394 1.00 0.00 C ATOM 0 H ILE A 14 -6.543 -0.311 1.832 1.00 0.00 H new ATOM 0 HA ILE A 14 -4.158 -0.744 3.229 1.00 0.00 H new ATOM 0 HB ILE A 14 -6.091 -2.781 2.047 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -6.072 -1.433 4.774 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.175 -1.044 3.469 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -5.291 -4.242 3.865 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -3.971 -3.783 2.763 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -4.121 -2.992 4.350 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -8.245 -2.507 5.113 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -8.095 -3.336 3.545 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.975 -3.731 4.870 1.00 0.00 H new ATOM 249 N PHE A 15 -4.237 -1.933 0.139 1.00 0.00 N ATOM 250 CA PHE A 15 -3.415 -2.417 -0.964 1.00 0.00 C ATOM 251 C PHE A 15 -2.405 -1.359 -1.386 1.00 0.00 C ATOM 252 O PHE A 15 -1.234 -1.663 -1.610 1.00 0.00 O ATOM 253 CB PHE A 15 -4.290 -2.792 -2.166 1.00 0.00 C ATOM 254 CG PHE A 15 -5.266 -3.904 -1.895 1.00 0.00 C ATOM 255 CD1 PHE A 15 -6.503 -3.637 -1.334 1.00 0.00 C ATOM 256 CD2 PHE A 15 -4.949 -5.213 -2.213 1.00 0.00 C ATOM 257 CE1 PHE A 15 -7.403 -4.654 -1.089 1.00 0.00 C ATOM 258 CE2 PHE A 15 -5.845 -6.235 -1.971 1.00 0.00 C ATOM 259 CZ PHE A 15 -7.075 -5.954 -1.411 1.00 0.00 C ATOM 0 H PHE A 15 -5.225 -1.823 -0.091 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.882 -3.303 -0.619 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -4.842 -1.909 -2.488 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.644 -3.084 -2.994 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -6.767 -2.620 -1.085 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.990 -5.438 -2.656 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -8.363 -4.432 -0.646 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -5.584 -7.253 -2.220 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.779 -6.751 -1.225 1.00 0.00 H new ATOM 269 N LEU A 16 -2.858 -0.115 -1.481 1.00 0.00 N ATOM 270 CA LEU A 16 -1.997 0.972 -1.916 1.00 0.00 C ATOM 271 C LEU A 16 -0.946 1.268 -0.848 1.00 0.00 C ATOM 272 O LEU A 16 0.180 1.641 -1.165 1.00 0.00 O ATOM 273 CB LEU A 16 -2.838 2.210 -2.295 1.00 0.00 C ATOM 274 CG LEU A 16 -3.157 3.225 -1.193 1.00 0.00 C ATOM 275 CD1 LEU A 16 -1.963 4.125 -0.931 1.00 0.00 C ATOM 276 CD2 LEU A 16 -4.366 4.057 -1.593 1.00 0.00 C ATOM 0 H LEU A 16 -3.815 0.163 -1.263 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.460 0.676 -2.817 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.316 2.737 -3.094 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.783 1.858 -2.709 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.384 2.684 -0.275 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.211 4.838 -0.145 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.113 3.519 -0.617 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.707 4.664 -1.843 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.589 4.777 -0.806 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.152 4.588 -2.521 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.225 3.403 -1.740 1.00 0.00 H new ATOM 288 N LEU A 17 -1.311 1.075 0.415 1.00 0.00 N ATOM 289 CA LEU A 17 -0.373 1.236 1.514 1.00 0.00 C ATOM 290 C LEU A 17 0.775 0.248 1.366 1.00 0.00 C ATOM 291 O LEU A 17 1.944 0.635 1.351 1.00 0.00 O ATOM 292 CB LEU A 17 -1.085 1.020 2.850 1.00 0.00 C ATOM 293 CG LEU A 17 -0.193 1.080 4.088 1.00 0.00 C ATOM 294 CD1 LEU A 17 0.468 2.442 4.203 1.00 0.00 C ATOM 295 CD2 LEU A 17 -1.006 0.770 5.332 1.00 0.00 C ATOM 0 H LEU A 17 -2.253 0.806 0.701 1.00 0.00 H new ATOM 0 HA LEU A 17 0.028 2.249 1.491 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.867 1.772 2.951 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.578 0.048 2.826 1.00 0.00 H new ATOM 0 HG LEU A 17 0.592 0.330 3.991 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.100 2.466 5.091 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.078 2.626 3.319 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.299 3.213 4.282 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.361 0.815 6.209 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.808 1.501 5.434 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.434 -0.229 5.248 1.00 0.00 H new ATOM 307 N GLU A 18 0.423 -1.025 1.233 1.00 0.00 N ATOM 308 CA GLU A 18 1.407 -2.079 1.032 1.00 0.00 C ATOM 309 C GLU A 18 2.170 -1.872 -0.273 1.00 0.00 C ATOM 310 O GLU A 18 3.340 -2.241 -0.384 1.00 0.00 O ATOM 311 CB GLU A 18 0.728 -3.447 1.039 1.00 0.00 C ATOM 312 CG GLU A 18 0.117 -3.807 2.381 1.00 0.00 C ATOM 313 CD GLU A 18 -0.208 -5.281 2.493 1.00 0.00 C ATOM 314 OE1 GLU A 18 -1.311 -5.691 2.077 1.00 0.00 O ATOM 315 OE2 GLU A 18 0.644 -6.039 3.000 1.00 0.00 O ATOM 0 H GLU A 18 -0.543 -1.353 1.261 1.00 0.00 H new ATOM 0 HA GLU A 18 2.122 -2.037 1.854 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.051 -3.462 0.277 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.458 -4.209 0.764 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.807 -3.529 3.177 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.793 -3.225 2.530 1.00 0.00 H new ATOM 322 N PHE A 19 1.501 -1.273 -1.251 1.00 0.00 N ATOM 323 CA PHE A 19 2.126 -0.951 -2.525 1.00 0.00 C ATOM 324 C PHE A 19 3.234 0.073 -2.318 1.00 0.00 C ATOM 325 O PHE A 19 4.350 -0.115 -2.785 1.00 0.00 O ATOM 326 CB PHE A 19 1.084 -0.415 -3.512 1.00 0.00 C ATOM 327 CG PHE A 19 1.630 -0.133 -4.883 1.00 0.00 C ATOM 328 CD1 PHE A 19 1.680 -1.133 -5.840 1.00 0.00 C ATOM 329 CD2 PHE A 19 2.094 1.130 -5.216 1.00 0.00 C ATOM 330 CE1 PHE A 19 2.182 -0.880 -7.099 1.00 0.00 C ATOM 331 CE2 PHE A 19 2.598 1.389 -6.474 1.00 0.00 C ATOM 332 CZ PHE A 19 2.643 0.383 -7.417 1.00 0.00 C ATOM 0 H PHE A 19 0.521 -1.000 -1.184 1.00 0.00 H new ATOM 0 HA PHE A 19 2.560 -1.860 -2.942 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.273 -1.138 -3.597 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.653 0.501 -3.108 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.322 -2.122 -5.597 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.061 1.921 -4.482 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.215 -1.669 -7.836 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.957 2.378 -6.720 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.038 0.582 -8.402 1.00 0.00 H new ATOM 342 N LEU A 20 2.917 1.147 -1.603 1.00 0.00 N ATOM 343 CA LEU A 20 3.887 2.197 -1.308 1.00 0.00 C ATOM 344 C LEU A 20 5.083 1.652 -0.533 1.00 0.00 C ATOM 345 O LEU A 20 6.222 2.057 -0.770 1.00 0.00 O ATOM 346 CB LEU A 20 3.216 3.317 -0.513 1.00 0.00 C ATOM 347 CG LEU A 20 2.604 4.456 -1.336 1.00 0.00 C ATOM 348 CD1 LEU A 20 1.795 3.931 -2.512 1.00 0.00 C ATOM 349 CD2 LEU A 20 1.726 5.315 -0.446 1.00 0.00 C ATOM 0 H LEU A 20 1.989 1.314 -1.214 1.00 0.00 H new ATOM 0 HA LEU A 20 4.254 2.592 -2.256 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.430 2.878 0.102 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.953 3.743 0.168 1.00 0.00 H new ATOM 0 HG LEU A 20 3.421 5.055 -1.738 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.378 4.769 -3.070 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.441 3.346 -3.166 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.985 3.301 -2.144 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.292 6.124 -1.034 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.927 4.705 -0.024 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.326 5.735 0.361 1.00 0.00 H new ATOM 361 N LEU A 21 4.821 0.730 0.388 1.00 0.00 N ATOM 362 CA LEU A 21 5.882 0.122 1.185 1.00 0.00 C ATOM 363 C LEU A 21 6.822 -0.681 0.295 1.00 0.00 C ATOM 364 O LEU A 21 8.045 -0.562 0.390 1.00 0.00 O ATOM 365 CB LEU A 21 5.287 -0.790 2.260 1.00 0.00 C ATOM 366 CG LEU A 21 4.235 -0.136 3.152 1.00 0.00 C ATOM 367 CD1 LEU A 21 3.684 -1.142 4.148 1.00 0.00 C ATOM 368 CD2 LEU A 21 4.815 1.071 3.873 1.00 0.00 C ATOM 0 H LEU A 21 3.884 0.387 0.601 1.00 0.00 H new ATOM 0 HA LEU A 21 6.445 0.920 1.668 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.840 -1.657 1.773 1.00 0.00 H new ATOM 0 HB3 LEU A 21 6.096 -1.160 2.890 1.00 0.00 H new ATOM 0 HG LEU A 21 3.416 0.208 2.521 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.935 -0.659 4.776 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.226 -1.973 3.611 1.00 0.00 H new ATOM 0 HD13 LEU A 21 4.495 -1.517 4.773 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.048 1.522 4.503 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.655 0.756 4.493 1.00 0.00 H new ATOM 0 HD23 LEU A 21 5.159 1.802 3.141 1.00 0.00 H new ATOM 380 N ASP A 22 6.235 -1.486 -0.578 1.00 0.00 N ATOM 381 CA ASP A 22 7.003 -2.316 -1.506 1.00 0.00 C ATOM 382 C ASP A 22 7.661 -1.455 -2.580 1.00 0.00 C ATOM 383 O ASP A 22 8.732 -1.778 -3.097 1.00 0.00 O ATOM 384 CB ASP A 22 6.095 -3.363 -2.149 1.00 0.00 C ATOM 385 CG ASP A 22 6.846 -4.289 -3.083 1.00 0.00 C ATOM 386 OD1 ASP A 22 7.496 -5.241 -2.593 1.00 0.00 O ATOM 387 OD2 ASP A 22 6.778 -4.083 -4.312 1.00 0.00 O ATOM 0 H ASP A 22 5.224 -1.585 -0.666 1.00 0.00 H new ATOM 0 HA ASP A 22 7.788 -2.825 -0.947 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.615 -3.952 -1.367 1.00 0.00 H new ATOM 0 HB3 ASP A 22 5.301 -2.860 -2.702 1.00 0.00 H new ATOM 392 N PHE A 23 7.008 -0.353 -2.907 1.00 0.00 N ATOM 393 CA PHE A 23 7.540 0.613 -3.857 1.00 0.00 C ATOM 394 C PHE A 23 8.767 1.306 -3.268 1.00 0.00 C ATOM 395 O PHE A 23 9.665 1.734 -3.992 1.00 0.00 O ATOM 396 CB PHE A 23 6.455 1.640 -4.202 1.00 0.00 C ATOM 397 CG PHE A 23 6.817 2.585 -5.313 1.00 0.00 C ATOM 398 CD1 PHE A 23 6.724 2.184 -6.636 1.00 0.00 C ATOM 399 CD2 PHE A 23 7.236 3.877 -5.037 1.00 0.00 C ATOM 400 CE1 PHE A 23 7.044 3.052 -7.661 1.00 0.00 C ATOM 401 CE2 PHE A 23 7.560 4.748 -6.059 1.00 0.00 C ATOM 402 CZ PHE A 23 7.463 4.336 -7.371 1.00 0.00 C ATOM 0 H PHE A 23 6.097 -0.102 -2.524 1.00 0.00 H new ATOM 0 HA PHE A 23 7.842 0.098 -4.769 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.545 1.108 -4.478 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.226 2.221 -3.309 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.397 1.181 -6.868 1.00 0.00 H new ATOM 0 HD2 PHE A 23 7.310 4.207 -4.011 1.00 0.00 H new ATOM 0 HE1 PHE A 23 6.967 2.728 -8.688 1.00 0.00 H new ATOM 0 HE2 PHE A 23 7.889 5.751 -5.830 1.00 0.00 H new ATOM 0 HZ PHE A 23 7.714 5.016 -8.171 1.00 0.00 H new ATOM 412 N CYS A 24 8.799 1.400 -1.946 1.00 0.00 N ATOM 413 CA CYS A 24 9.905 2.039 -1.250 1.00 0.00 C ATOM 414 C CYS A 24 11.072 1.072 -1.064 1.00 0.00 C ATOM 415 O CYS A 24 12.225 1.493 -0.948 1.00 0.00 O ATOM 416 CB CYS A 24 9.438 2.569 0.108 1.00 0.00 C ATOM 417 SG CYS A 24 10.705 3.476 1.027 1.00 0.00 S ATOM 0 H CYS A 24 8.068 1.040 -1.333 1.00 0.00 H new ATOM 0 HA CYS A 24 10.251 2.874 -1.860 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.579 3.222 -0.046 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.096 1.730 0.714 1.00 0.00 H new ATOM 0 HG CYS A 24 11.883 3.067 0.660 1.00 0.00 H new ATOM 423 N THR A 25 10.778 -0.221 -1.031 1.00 0.00 N ATOM 424 CA THR A 25 11.818 -1.219 -0.856 1.00 0.00 C ATOM 425 C THR A 25 12.502 -1.541 -2.181 1.00 0.00 C ATOM 426 O THR A 25 13.651 -1.156 -2.398 1.00 0.00 O ATOM 427 CB THR A 25 11.265 -2.509 -0.219 1.00 0.00 C ATOM 428 OG1 THR A 25 10.041 -2.897 -0.854 1.00 0.00 O ATOM 429 CG2 THR A 25 11.027 -2.317 1.271 1.00 0.00 C ATOM 0 H THR A 25 9.835 -0.599 -1.123 1.00 0.00 H new ATOM 0 HA THR A 25 12.557 -0.794 -0.177 1.00 0.00 H new ATOM 0 HB THR A 25 12.006 -3.296 -0.359 1.00 0.00 H new ATOM 0 HG1 THR A 25 9.703 -3.718 -0.439 1.00 0.00 H new ATOM 0 HG21 THR A 25 10.637 -3.240 1.699 1.00 0.00 H new ATOM 0 HG22 THR A 25 11.967 -2.059 1.759 1.00 0.00 H new ATOM 0 HG23 THR A 25 10.307 -1.513 1.424 1.00 0.00 H new ATOM 437 N GLY A 26 11.792 -2.207 -3.079 1.00 0.00 N ATOM 438 CA GLY A 26 12.400 -2.627 -4.327 1.00 0.00 C ATOM 439 C GLY A 26 13.439 -3.701 -4.091 1.00 0.00 C ATOM 440 O GLY A 26 14.586 -3.588 -4.528 1.00 0.00 O ATOM 0 H GLY A 26 10.811 -2.464 -2.968 1.00 0.00 H new ATOM 0 HA2 GLY A 26 11.631 -3.003 -5.002 1.00 0.00 H new ATOM 0 HA3 GLY A 26 12.863 -1.770 -4.816 1.00 0.00 H new ATOM 444 N GLU A 27 13.022 -4.748 -3.395 1.00 0.00 N ATOM 445 CA GLU A 27 13.914 -5.820 -2.974 1.00 0.00 C ATOM 446 C GLU A 27 14.393 -6.644 -4.162 1.00 0.00 C ATOM 447 O GLU A 27 15.401 -7.343 -4.080 1.00 0.00 O ATOM 448 CB GLU A 27 13.192 -6.716 -1.973 1.00 0.00 C ATOM 449 CG GLU A 27 12.587 -5.948 -0.812 1.00 0.00 C ATOM 450 CD GLU A 27 11.798 -6.833 0.121 1.00 0.00 C ATOM 451 OE1 GLU A 27 12.398 -7.391 1.062 1.00 0.00 O ATOM 452 OE2 GLU A 27 10.576 -6.978 -0.081 1.00 0.00 O ATOM 0 H GLU A 27 12.053 -4.879 -3.105 1.00 0.00 H new ATOM 0 HA GLU A 27 14.791 -5.374 -2.505 1.00 0.00 H new ATOM 0 HB2 GLU A 27 12.403 -7.264 -2.488 1.00 0.00 H new ATOM 0 HB3 GLU A 27 13.893 -7.455 -1.585 1.00 0.00 H new ATOM 0 HG2 GLU A 27 13.383 -5.455 -0.253 1.00 0.00 H new ATOM 0 HG3 GLU A 27 11.937 -5.164 -1.200 1.00 0.00 H new ATOM 459 N ASP A 28 13.672 -6.549 -5.267 1.00 0.00 N ATOM 460 CA ASP A 28 14.024 -7.276 -6.477 1.00 0.00 C ATOM 461 C ASP A 28 14.983 -6.456 -7.332 1.00 0.00 C ATOM 462 O ASP A 28 15.331 -6.854 -8.446 1.00 0.00 O ATOM 463 CB ASP A 28 12.765 -7.622 -7.276 1.00 0.00 C ATOM 464 CG ASP A 28 12.087 -6.401 -7.864 1.00 0.00 C ATOM 465 OD1 ASP A 28 11.782 -5.457 -7.104 1.00 0.00 O ATOM 466 OD2 ASP A 28 11.857 -6.378 -9.094 1.00 0.00 O ATOM 0 H ASP A 28 12.835 -5.972 -5.352 1.00 0.00 H new ATOM 0 HA ASP A 28 14.521 -8.203 -6.190 1.00 0.00 H new ATOM 0 HB2 ASP A 28 13.028 -8.308 -8.081 1.00 0.00 H new ATOM 0 HB3 ASP A 28 12.062 -8.145 -6.628 1.00 0.00 H new ATOM 471 N SER A 29 15.397 -5.307 -6.794 1.00 0.00 N ATOM 472 CA SER A 29 16.352 -4.421 -7.455 1.00 0.00 C ATOM 473 C SER A 29 15.709 -3.758 -8.678 1.00 0.00 C ATOM 474 O SER A 29 14.485 -3.783 -8.823 1.00 0.00 O ATOM 475 CB SER A 29 17.624 -5.193 -7.845 1.00 0.00 C ATOM 476 OG SER A 29 18.674 -4.316 -8.223 1.00 0.00 O ATOM 0 H SER A 29 15.078 -4.966 -5.887 1.00 0.00 H new ATOM 0 HA SER A 29 16.639 -3.634 -6.757 1.00 0.00 H new ATOM 0 HB2 SER A 29 17.948 -5.809 -7.006 1.00 0.00 H new ATOM 0 HB3 SER A 29 17.401 -5.870 -8.669 1.00 0.00 H new ATOM 0 HG SER A 29 19.467 -4.839 -8.463 1.00 0.00 H new ATOM 482 N VAL A 30 16.548 -3.168 -9.536 1.00 0.00 N ATOM 483 CA VAL A 30 16.113 -2.413 -10.720 1.00 0.00 C ATOM 484 C VAL A 30 14.899 -1.523 -10.398 1.00 0.00 C ATOM 485 O VAL A 30 13.806 -1.657 -10.964 1.00 0.00 O ATOM 486 CB VAL A 30 15.866 -3.335 -11.956 1.00 0.00 C ATOM 487 CG1 VAL A 30 14.686 -4.278 -11.770 1.00 0.00 C ATOM 488 CG2 VAL A 30 15.701 -2.503 -13.217 1.00 0.00 C ATOM 0 H VAL A 30 17.562 -3.201 -9.428 1.00 0.00 H new ATOM 0 HA VAL A 30 16.932 -1.751 -11.001 1.00 0.00 H new ATOM 0 HB VAL A 30 16.749 -3.966 -12.058 1.00 0.00 H new ATOM 0 HG11 VAL A 30 14.566 -4.892 -12.663 1.00 0.00 H new ATOM 0 HG12 VAL A 30 14.867 -4.921 -10.909 1.00 0.00 H new ATOM 0 HG13 VAL A 30 13.779 -3.697 -11.605 1.00 0.00 H new ATOM 0 HG21 VAL A 30 15.530 -3.162 -14.068 1.00 0.00 H new ATOM 0 HG22 VAL A 30 14.850 -1.832 -13.101 1.00 0.00 H new ATOM 0 HG23 VAL A 30 16.605 -1.918 -13.388 1.00 0.00 H new ATOM 498 N ASP A 31 15.118 -0.609 -9.463 1.00 0.00 N ATOM 499 CA ASP A 31 14.074 0.287 -8.988 1.00 0.00 C ATOM 500 C ASP A 31 13.829 1.407 -9.987 1.00 0.00 C ATOM 501 O ASP A 31 14.754 2.123 -10.373 1.00 0.00 O ATOM 502 CB ASP A 31 14.462 0.880 -7.631 1.00 0.00 C ATOM 503 CG ASP A 31 13.408 1.822 -7.085 1.00 0.00 C ATOM 504 OD1 ASP A 31 12.505 1.349 -6.365 1.00 0.00 O ATOM 505 OD2 ASP A 31 13.480 3.037 -7.367 1.00 0.00 O ATOM 0 H ASP A 31 16.023 -0.468 -9.013 1.00 0.00 H new ATOM 0 HA ASP A 31 13.156 -0.290 -8.878 1.00 0.00 H new ATOM 0 HB2 ASP A 31 14.626 0.071 -6.919 1.00 0.00 H new ATOM 0 HB3 ASP A 31 15.407 1.415 -7.729 1.00 0.00 H new ATOM 510 N GLY A 32 12.586 1.544 -10.417 1.00 0.00 N ATOM 511 CA GLY A 32 12.236 2.604 -11.336 1.00 0.00 C ATOM 512 C GLY A 32 12.253 2.144 -12.775 1.00 0.00 C ATOM 513 O GLY A 32 11.317 2.424 -13.527 1.00 0.00 O ATOM 0 H GLY A 32 11.811 0.939 -10.145 1.00 0.00 H new ATOM 0 HA2 GLY A 32 11.244 2.983 -11.090 1.00 0.00 H new ATOM 0 HA3 GLY A 32 12.933 3.433 -11.214 1.00 0.00 H new ATOM 517 N LYS A 33 13.314 1.431 -13.151 1.00 0.00 N ATOM 518 CA LYS A 33 13.478 0.934 -14.513 1.00 0.00 C ATOM 519 C LYS A 33 13.491 2.096 -15.497 1.00 0.00 C ATOM 520 O LYS A 33 12.658 2.179 -16.402 1.00 0.00 O ATOM 521 CB LYS A 33 12.370 -0.067 -14.858 1.00 0.00 C ATOM 522 CG LYS A 33 12.402 -1.308 -13.986 1.00 0.00 C ATOM 523 CD LYS A 33 11.200 -2.199 -14.228 1.00 0.00 C ATOM 524 CE LYS A 33 11.234 -3.422 -13.324 1.00 0.00 C ATOM 525 NZ LYS A 33 11.248 -3.051 -11.882 1.00 0.00 N ATOM 0 H LYS A 33 14.079 1.184 -12.523 1.00 0.00 H new ATOM 0 HA LYS A 33 14.433 0.414 -14.585 1.00 0.00 H new ATOM 0 HB2 LYS A 33 11.401 0.421 -14.752 1.00 0.00 H new ATOM 0 HB3 LYS A 33 12.466 -0.361 -15.903 1.00 0.00 H new ATOM 0 HG2 LYS A 33 13.315 -1.868 -14.185 1.00 0.00 H new ATOM 0 HG3 LYS A 33 12.431 -1.014 -12.937 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.284 -1.636 -14.049 1.00 0.00 H new ATOM 0 HD3 LYS A 33 11.181 -2.514 -15.271 1.00 0.00 H new ATOM 0 HE2 LYS A 33 10.365 -4.048 -13.529 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.118 -4.018 -13.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 11.186 -3.912 -11.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 12.131 -2.548 -11.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 10.437 -2.434 -11.674 1.00 0.00 H new ATOM 539 N LYS A 34 14.439 2.998 -15.297 1.00 0.00 N ATOM 540 CA LYS A 34 14.534 4.200 -16.105 1.00 0.00 C ATOM 541 C LYS A 34 15.018 3.882 -17.519 1.00 0.00 C ATOM 542 O LYS A 34 16.137 3.408 -17.725 1.00 0.00 O ATOM 543 CB LYS A 34 15.451 5.226 -15.429 1.00 0.00 C ATOM 544 CG LYS A 34 16.868 4.729 -15.173 1.00 0.00 C ATOM 545 CD LYS A 34 17.683 5.740 -14.384 1.00 0.00 C ATOM 546 CE LYS A 34 17.832 7.055 -15.132 1.00 0.00 C ATOM 547 NZ LYS A 34 18.588 8.055 -14.337 1.00 0.00 N ATOM 0 H LYS A 34 15.157 2.918 -14.577 1.00 0.00 H new ATOM 0 HA LYS A 34 13.536 4.631 -16.190 1.00 0.00 H new ATOM 0 HB2 LYS A 34 15.499 6.119 -16.052 1.00 0.00 H new ATOM 0 HB3 LYS A 34 15.006 5.523 -14.480 1.00 0.00 H new ATOM 0 HG2 LYS A 34 16.830 3.786 -14.627 1.00 0.00 H new ATOM 0 HG3 LYS A 34 17.360 4.527 -16.124 1.00 0.00 H new ATOM 0 HD2 LYS A 34 17.203 5.922 -13.422 1.00 0.00 H new ATOM 0 HD3 LYS A 34 18.670 5.327 -14.175 1.00 0.00 H new ATOM 0 HE2 LYS A 34 18.344 6.880 -16.078 1.00 0.00 H new ATOM 0 HE3 LYS A 34 16.845 7.451 -15.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 18.670 8.939 -14.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 18.086 8.241 -13.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 19.538 7.687 -14.129 1.00 0.00 H new ATOM 561 N ARG A 35 14.150 4.120 -18.487 1.00 0.00 N ATOM 562 CA ARG A 35 14.490 3.932 -19.888 1.00 0.00 C ATOM 563 C ARG A 35 13.843 5.025 -20.725 1.00 0.00 C ATOM 564 O ARG A 35 13.549 4.837 -21.904 1.00 0.00 O ATOM 565 CB ARG A 35 14.047 2.551 -20.380 1.00 0.00 C ATOM 566 CG ARG A 35 12.554 2.297 -20.236 1.00 0.00 C ATOM 567 CD ARG A 35 12.142 1.014 -20.939 1.00 0.00 C ATOM 568 NE ARG A 35 12.383 1.080 -22.381 1.00 0.00 N ATOM 569 CZ ARG A 35 11.878 0.219 -23.263 1.00 0.00 C ATOM 570 NH1 ARG A 35 11.111 -0.785 -22.858 1.00 0.00 N ATOM 571 NH2 ARG A 35 12.147 0.361 -24.554 1.00 0.00 N ATOM 0 H ARG A 35 13.197 4.446 -18.327 1.00 0.00 H new ATOM 0 HA ARG A 35 15.573 3.994 -19.993 1.00 0.00 H new ATOM 0 HB2 ARG A 35 14.325 2.443 -21.428 1.00 0.00 H new ATOM 0 HB3 ARG A 35 14.591 1.786 -19.826 1.00 0.00 H new ATOM 0 HG2 ARG A 35 12.294 2.235 -19.179 1.00 0.00 H new ATOM 0 HG3 ARG A 35 11.998 3.137 -20.652 1.00 0.00 H new ATOM 0 HD2 ARG A 35 12.695 0.175 -20.517 1.00 0.00 H new ATOM 0 HD3 ARG A 35 11.085 0.823 -20.756 1.00 0.00 H new ATOM 0 HE ARG A 35 12.975 1.833 -22.733 1.00 0.00 H new ATOM 0 HH11 ARG A 35 10.905 -0.901 -21.866 1.00 0.00 H new ATOM 0 HH12 ARG A 35 10.728 -1.441 -23.539 1.00 0.00 H new ATOM 0 HH21 ARG A 35 12.740 1.129 -24.870 1.00 0.00 H new ATOM 0 HH22 ARG A 35 11.761 -0.297 -25.231 1.00 0.00 H new ATOM 585 N GLN A 36 13.616 6.165 -20.096 1.00 0.00 N ATOM 586 CA GLN A 36 12.999 7.299 -20.760 1.00 0.00 C ATOM 587 C GLN A 36 14.084 8.238 -21.276 1.00 0.00 C ATOM 588 O GLN A 36 14.810 8.824 -20.444 1.00 0.00 O ATOM 589 CB GLN A 36 12.048 8.022 -19.791 1.00 0.00 C ATOM 590 CG GLN A 36 11.169 9.083 -20.445 1.00 0.00 C ATOM 591 CD GLN A 36 11.844 10.436 -20.555 1.00 0.00 C ATOM 592 OE1 GLN A 36 12.656 10.814 -19.711 1.00 0.00 O ATOM 593 NE2 GLN A 36 11.513 11.178 -21.598 1.00 0.00 N ATOM 594 OXT GLN A 36 14.211 8.381 -22.514 1.00 0.00 O ATOM 0 H GLN A 36 13.852 6.330 -19.118 1.00 0.00 H new ATOM 0 HA GLN A 36 12.411 6.953 -21.610 1.00 0.00 H new ATOM 0 HB2 GLN A 36 11.407 7.283 -19.311 1.00 0.00 H new ATOM 0 HB3 GLN A 36 12.639 8.491 -19.004 1.00 0.00 H new ATOM 0 HG2 GLN A 36 10.884 8.745 -21.441 1.00 0.00 H new ATOM 0 HG3 GLN A 36 10.250 9.189 -19.869 1.00 0.00 H new ATOM 0 HE21 GLN A 36 10.836 10.830 -22.277 1.00 0.00 H new ATOM 0 HE22 GLN A 36 11.935 12.098 -21.724 1.00 0.00 H new TER 603 GLN A 36