USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=7 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 Set 1.1: A 29 ASN : amide:sc= 0.862 K(o=2.3,f=0.19) USER MOD Set 1.2: A 31 CYS SG : rot -107:sc= 1.42 USER MOD Single : A 1 ARG N :NH3+ -171:sc= 0 (180deg=-0.0687) USER MOD Single : A 3 GLN : amide:sc= -0.994 K(o=-0.99,f=-0.23) USER MOD Single : A 7 LYS NZ :NH3+ -143:sc= -0.0251 (180deg=-0.275) USER MOD Single : A 11 SER OG : rot -92:sc= 1.25 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 179:sc= 0.712 (180deg=0.538) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.77 X(o=-0.77,f=-0.31) USER MOD Single : A 40 CYS SG : rot 180:sc= -3.39! USER MOD Single : A 41 HIS : no HD1:sc= -1.45 X(o=-1.4,f=-1.9!) USER MOD Single : A 45 ASN : amide:sc= 0.0492 K(o=0.049,f=-2.1) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 9.417 -9.133 -19.688 1.00 0.00 N ATOM 2 CA ARG A 1 10.275 -10.166 -19.065 1.00 0.00 C ATOM 3 C ARG A 1 9.601 -11.532 -19.104 1.00 0.00 C ATOM 4 O ARG A 1 10.233 -12.535 -19.446 1.00 0.00 O ATOM 5 CB ARG A 1 10.602 -9.795 -17.616 1.00 0.00 C ATOM 6 CG ARG A 1 11.496 -8.575 -17.482 1.00 0.00 C ATOM 7 CD ARG A 1 12.869 -8.826 -18.084 1.00 0.00 C ATOM 8 NE ARG A 1 13.741 -7.664 -17.957 1.00 0.00 N ATOM 9 CZ ARG A 1 15.067 -7.715 -18.061 1.00 0.00 C ATOM 10 NH1 ARG A 1 15.677 -8.870 -18.297 1.00 0.00 N ATOM 11 NH2 ARG A 1 15.784 -6.609 -17.936 1.00 0.00 N ATOM 0 H1 ARG A 1 9.955 -8.249 -19.787 1.00 0.00 H new ATOM 0 H2 ARG A 1 9.109 -9.458 -20.627 1.00 0.00 H new ATOM 0 H3 ARG A 1 8.584 -8.966 -19.088 1.00 0.00 H new ATOM 0 HA ARG A 1 11.201 -10.216 -19.638 1.00 0.00 H new ATOM 0 HB2 ARG A 1 9.671 -9.613 -17.079 1.00 0.00 H new ATOM 0 HB3 ARG A 1 11.087 -10.644 -17.134 1.00 0.00 H new ATOM 0 HG2 ARG A 1 11.030 -7.724 -17.978 1.00 0.00 H new ATOM 0 HG3 ARG A 1 11.601 -8.312 -16.429 1.00 0.00 H new ATOM 0 HD2 ARG A 1 13.330 -9.681 -17.591 1.00 0.00 H new ATOM 0 HD3 ARG A 1 12.761 -9.085 -19.137 1.00 0.00 H new ATOM 0 HE ARG A 1 13.309 -6.758 -17.778 1.00 0.00 H new ATOM 0 HH11 ARG A 1 15.129 -9.724 -18.400 1.00 0.00 H new ATOM 0 HH12 ARG A 1 16.693 -8.903 -18.376 1.00 0.00 H new ATOM 0 HH21 ARG A 1 15.320 -5.718 -17.760 1.00 0.00 H new ATOM 0 HH22 ARG A 1 16.800 -6.648 -18.016 1.00 0.00 H new ATOM 27 N VAL A 2 8.324 -11.574 -18.744 1.00 0.00 N ATOM 28 CA VAL A 2 7.573 -12.820 -18.771 1.00 0.00 C ATOM 29 C VAL A 2 7.392 -13.309 -20.206 1.00 0.00 C ATOM 30 O VAL A 2 7.033 -12.541 -21.098 1.00 0.00 O ATOM 31 CB VAL A 2 6.193 -12.686 -18.079 1.00 0.00 C ATOM 32 CG1 VAL A 2 6.367 -12.440 -16.589 1.00 0.00 C ATOM 33 CG2 VAL A 2 5.368 -11.568 -18.701 1.00 0.00 C ATOM 0 H VAL A 2 7.790 -10.763 -18.432 1.00 0.00 H new ATOM 0 HA VAL A 2 8.154 -13.553 -18.212 1.00 0.00 H new ATOM 0 HB VAL A 2 5.657 -13.624 -18.224 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.388 -12.348 -16.119 1.00 0.00 H new ATOM 0 HG12 VAL A 2 6.907 -13.275 -16.143 1.00 0.00 H new ATOM 0 HG13 VAL A 2 6.931 -11.520 -16.436 1.00 0.00 H new ATOM 0 HG21 VAL A 2 4.406 -11.500 -18.193 1.00 0.00 H new ATOM 0 HG22 VAL A 2 5.900 -10.622 -18.598 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.206 -11.780 -19.758 1.00 0.00 H new ATOM 43 N GLN A 3 7.679 -14.580 -20.432 1.00 0.00 N ATOM 44 CA GLN A 3 7.555 -15.162 -21.761 1.00 0.00 C ATOM 45 C GLN A 3 6.384 -16.134 -21.808 1.00 0.00 C ATOM 46 O GLN A 3 5.722 -16.351 -20.793 1.00 0.00 O ATOM 47 CB GLN A 3 8.854 -15.867 -22.162 1.00 0.00 C ATOM 48 CG GLN A 3 9.278 -16.967 -21.201 1.00 0.00 C ATOM 49 CD GLN A 3 10.545 -17.683 -21.634 1.00 0.00 C ATOM 50 OE1 GLN A 3 11.328 -18.137 -20.798 1.00 0.00 O ATOM 51 NE2 GLN A 3 10.749 -17.809 -22.934 1.00 0.00 N ATOM 0 H GLN A 3 7.999 -15.230 -19.714 1.00 0.00 H new ATOM 0 HA GLN A 3 7.366 -14.359 -22.473 1.00 0.00 H new ATOM 0 HB2 GLN A 3 8.732 -16.294 -23.157 1.00 0.00 H new ATOM 0 HB3 GLN A 3 9.652 -15.128 -22.228 1.00 0.00 H new ATOM 0 HG2 GLN A 3 9.431 -16.537 -20.211 1.00 0.00 H new ATOM 0 HG3 GLN A 3 8.470 -17.693 -21.111 1.00 0.00 H new ATOM 0 HE21 GLN A 3 10.078 -17.419 -23.596 1.00 0.00 H new ATOM 0 HE22 GLN A 3 11.578 -18.296 -23.275 1.00 0.00 H new ATOM 60 N GLY A 4 6.133 -16.719 -22.973 1.00 0.00 N ATOM 61 CA GLY A 4 5.028 -17.651 -23.118 1.00 0.00 C ATOM 62 C GLY A 4 5.161 -18.855 -22.204 1.00 0.00 C ATOM 63 O GLY A 4 4.216 -19.217 -21.496 1.00 0.00 O ATOM 0 H GLY A 4 6.676 -16.565 -23.823 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.092 -17.136 -22.902 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.975 -17.988 -24.153 1.00 0.00 H new ATOM 67 N ARG A 5 6.345 -19.459 -22.209 1.00 0.00 N ATOM 68 CA ARG A 5 6.641 -20.615 -21.367 1.00 0.00 C ATOM 69 C ARG A 5 6.465 -20.264 -19.891 1.00 0.00 C ATOM 70 O ARG A 5 6.020 -21.088 -19.088 1.00 0.00 O ATOM 71 CB ARG A 5 8.074 -21.106 -21.647 1.00 0.00 C ATOM 72 CG ARG A 5 8.485 -22.362 -20.882 1.00 0.00 C ATOM 73 CD ARG A 5 9.077 -22.040 -19.514 1.00 0.00 C ATOM 74 NE ARG A 5 10.309 -21.253 -19.615 1.00 0.00 N ATOM 75 CZ ARG A 5 11.098 -20.963 -18.580 1.00 0.00 C ATOM 76 NH1 ARG A 5 10.782 -21.375 -17.360 1.00 0.00 N ATOM 77 NH2 ARG A 5 12.209 -20.260 -18.765 1.00 0.00 N ATOM 0 H ARG A 5 7.125 -19.162 -22.795 1.00 0.00 H new ATOM 0 HA ARG A 5 5.942 -21.417 -21.605 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.174 -21.300 -22.715 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.771 -20.305 -21.402 1.00 0.00 H new ATOM 0 HG2 ARG A 5 7.616 -23.008 -20.756 1.00 0.00 H new ATOM 0 HG3 ARG A 5 9.215 -22.919 -21.469 1.00 0.00 H new ATOM 0 HD2 ARG A 5 8.344 -21.490 -18.923 1.00 0.00 H new ATOM 0 HD3 ARG A 5 9.284 -22.969 -18.982 1.00 0.00 H new ATOM 0 HE ARG A 5 10.580 -20.905 -20.535 1.00 0.00 H new ATOM 0 HH11 ARG A 5 9.931 -21.917 -17.209 1.00 0.00 H new ATOM 0 HH12 ARG A 5 11.390 -21.150 -16.572 1.00 0.00 H new ATOM 0 HH21 ARG A 5 12.461 -19.941 -19.700 1.00 0.00 H new ATOM 0 HH22 ARG A 5 12.811 -20.039 -17.972 1.00 0.00 H new ATOM 91 N TRP A 6 6.800 -19.030 -19.547 1.00 0.00 N ATOM 92 CA TRP A 6 6.729 -18.574 -18.168 1.00 0.00 C ATOM 93 C TRP A 6 5.298 -18.201 -17.797 1.00 0.00 C ATOM 94 O TRP A 6 4.901 -18.304 -16.638 1.00 0.00 O ATOM 95 CB TRP A 6 7.658 -17.373 -17.965 1.00 0.00 C ATOM 96 CG TRP A 6 7.707 -16.878 -16.550 1.00 0.00 C ATOM 97 CD1 TRP A 6 6.896 -15.937 -15.981 1.00 0.00 C ATOM 98 CD2 TRP A 6 8.616 -17.295 -15.527 1.00 0.00 C ATOM 99 NE1 TRP A 6 7.241 -15.751 -14.666 1.00 0.00 N ATOM 100 CE2 TRP A 6 8.294 -16.570 -14.363 1.00 0.00 C ATOM 101 CE3 TRP A 6 9.669 -18.213 -15.479 1.00 0.00 C ATOM 102 CZ2 TRP A 6 8.988 -16.735 -13.168 1.00 0.00 C ATOM 103 CZ3 TRP A 6 10.357 -18.373 -14.291 1.00 0.00 C ATOM 104 CH2 TRP A 6 10.014 -17.637 -13.151 1.00 0.00 C ATOM 0 H TRP A 6 7.125 -18.324 -20.207 1.00 0.00 H new ATOM 0 HA TRP A 6 7.051 -19.387 -17.517 1.00 0.00 H new ATOM 0 HB2 TRP A 6 8.665 -17.647 -18.279 1.00 0.00 H new ATOM 0 HB3 TRP A 6 7.332 -16.560 -18.614 1.00 0.00 H new ATOM 0 HD1 TRP A 6 6.100 -15.416 -16.492 1.00 0.00 H new ATOM 0 HE1 TRP A 6 6.786 -15.107 -14.019 1.00 0.00 H new ATOM 0 HE3 TRP A 6 9.940 -18.786 -16.353 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 8.725 -16.170 -12.286 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 11.173 -19.078 -14.241 1.00 0.00 H new ATOM 0 HH2 TRP A 6 10.572 -17.785 -12.238 1.00 0.00 H new ATOM 115 N LYS A 7 4.518 -17.792 -18.794 1.00 0.00 N ATOM 116 CA LYS A 7 3.163 -17.316 -18.554 1.00 0.00 C ATOM 117 C LYS A 7 2.280 -18.435 -18.013 1.00 0.00 C ATOM 118 O LYS A 7 1.242 -18.175 -17.413 1.00 0.00 O ATOM 119 CB LYS A 7 2.551 -16.732 -19.829 1.00 0.00 C ATOM 120 CG LYS A 7 1.331 -15.866 -19.557 1.00 0.00 C ATOM 121 CD LYS A 7 0.718 -15.331 -20.839 1.00 0.00 C ATOM 122 CE LYS A 7 -0.439 -14.387 -20.548 1.00 0.00 C ATOM 123 NZ LYS A 7 -1.461 -15.005 -19.660 1.00 0.00 N ATOM 0 H LYS A 7 4.802 -17.781 -19.774 1.00 0.00 H new ATOM 0 HA LYS A 7 3.219 -16.526 -17.805 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.303 -16.138 -20.348 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.271 -17.546 -20.497 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.586 -16.448 -19.014 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.614 -15.032 -18.915 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.479 -14.808 -21.418 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.367 -16.162 -21.451 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.056 -13.479 -20.081 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.908 -14.090 -21.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.409 -14.697 -19.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.397 -16.041 -19.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.291 -14.710 -18.677 1.00 0.00 H new ATOM 137 N VAL A 8 2.701 -19.675 -18.219 1.00 0.00 N ATOM 138 CA VAL A 8 2.008 -20.820 -17.643 1.00 0.00 C ATOM 139 C VAL A 8 2.072 -20.741 -16.118 1.00 0.00 C ATOM 140 O VAL A 8 1.103 -21.031 -15.418 1.00 0.00 O ATOM 141 CB VAL A 8 2.624 -22.154 -18.116 1.00 0.00 C ATOM 142 CG1 VAL A 8 1.816 -23.336 -17.602 1.00 0.00 C ATOM 143 CG2 VAL A 8 2.724 -22.192 -19.636 1.00 0.00 C ATOM 0 H VAL A 8 3.518 -19.914 -18.780 1.00 0.00 H new ATOM 0 HA VAL A 8 0.971 -20.790 -17.978 1.00 0.00 H new ATOM 0 HB VAL A 8 3.631 -22.227 -17.705 1.00 0.00 H new ATOM 0 HG11 VAL A 8 2.269 -24.265 -17.948 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.804 -23.322 -16.512 1.00 0.00 H new ATOM 0 HG13 VAL A 8 0.795 -23.269 -17.977 1.00 0.00 H new ATOM 0 HG21 VAL A 8 3.161 -23.141 -19.948 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.729 -22.091 -20.069 1.00 0.00 H new ATOM 0 HG23 VAL A 8 3.354 -21.372 -19.980 1.00 0.00 H new ATOM 153 N ARG A 9 3.215 -20.300 -15.614 1.00 0.00 N ATOM 154 CA ARG A 9 3.409 -20.146 -14.180 1.00 0.00 C ATOM 155 C ARG A 9 2.792 -18.832 -13.718 1.00 0.00 C ATOM 156 O ARG A 9 2.416 -18.682 -12.560 1.00 0.00 O ATOM 157 CB ARG A 9 4.901 -20.174 -13.834 1.00 0.00 C ATOM 158 CG ARG A 9 5.646 -21.361 -14.429 1.00 0.00 C ATOM 159 CD ARG A 9 5.043 -22.687 -13.989 1.00 0.00 C ATOM 160 NE ARG A 9 5.123 -22.876 -12.545 1.00 0.00 N ATOM 161 CZ ARG A 9 4.515 -23.858 -11.885 1.00 0.00 C ATOM 162 NH1 ARG A 9 3.762 -24.737 -12.532 1.00 0.00 N ATOM 163 NH2 ARG A 9 4.663 -23.959 -10.573 1.00 0.00 N ATOM 0 H ARG A 9 4.024 -20.042 -16.179 1.00 0.00 H new ATOM 0 HA ARG A 9 2.920 -20.975 -13.668 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.364 -19.252 -14.187 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.013 -20.193 -12.750 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.624 -21.295 -15.517 1.00 0.00 H new ATOM 0 HG3 ARG A 9 6.693 -21.321 -14.128 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.000 -22.732 -14.302 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.562 -23.504 -14.490 1.00 0.00 H new ATOM 0 HE ARG A 9 5.681 -22.213 -12.007 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.646 -24.663 -13.543 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.299 -25.487 -12.019 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.242 -23.285 -10.072 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.198 -24.711 -10.064 1.00 0.00 H new ATOM 177 N ALA A 10 2.679 -17.891 -14.650 1.00 0.00 N ATOM 178 CA ALA A 10 2.107 -16.581 -14.365 1.00 0.00 C ATOM 179 C ALA A 10 0.586 -16.594 -14.507 1.00 0.00 C ATOM 180 O ALA A 10 -0.073 -15.570 -14.337 1.00 0.00 O ATOM 181 CB ALA A 10 2.715 -15.524 -15.277 1.00 0.00 C ATOM 0 H ALA A 10 2.979 -18.014 -15.617 1.00 0.00 H new ATOM 0 HA ALA A 10 2.345 -16.333 -13.331 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.276 -14.552 -15.050 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.792 -15.482 -15.118 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.512 -15.780 -16.317 1.00 0.00 H new ATOM 187 N SER A 11 0.037 -17.750 -14.853 1.00 0.00 N ATOM 188 CA SER A 11 -1.407 -17.918 -14.923 1.00 0.00 C ATOM 189 C SER A 11 -1.875 -18.875 -13.834 1.00 0.00 C ATOM 190 O SER A 11 -2.902 -18.652 -13.193 1.00 0.00 O ATOM 191 CB SER A 11 -1.825 -18.416 -16.309 1.00 0.00 C ATOM 192 OG SER A 11 -0.970 -19.453 -16.756 1.00 0.00 O ATOM 0 H SER A 11 0.571 -18.586 -15.090 1.00 0.00 H new ATOM 0 HA SER A 11 -1.882 -16.951 -14.759 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.853 -18.777 -16.275 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.801 -17.589 -17.019 1.00 0.00 H new ATOM 0 HG SER A 11 -0.240 -19.070 -17.285 1.00 0.00 H new ATOM 198 N PHE A 12 -1.103 -19.933 -13.612 1.00 0.00 N ATOM 199 CA PHE A 12 -1.368 -20.858 -12.516 1.00 0.00 C ATOM 200 C PHE A 12 -0.702 -20.375 -11.232 1.00 0.00 C ATOM 201 O PHE A 12 -0.542 -21.134 -10.274 1.00 0.00 O ATOM 202 CB PHE A 12 -0.883 -22.270 -12.862 1.00 0.00 C ATOM 203 CG PHE A 12 -1.724 -22.960 -13.899 1.00 0.00 C ATOM 204 CD1 PHE A 12 -1.312 -23.027 -15.220 1.00 0.00 C ATOM 205 CD2 PHE A 12 -2.927 -23.549 -13.547 1.00 0.00 C ATOM 206 CE1 PHE A 12 -2.085 -23.665 -16.170 1.00 0.00 C ATOM 207 CE2 PHE A 12 -3.705 -24.188 -14.491 1.00 0.00 C ATOM 208 CZ PHE A 12 -3.283 -24.247 -15.806 1.00 0.00 C ATOM 0 H PHE A 12 -0.288 -20.172 -14.177 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.446 -20.892 -12.360 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.145 -22.214 -13.219 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.873 -22.874 -11.955 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.375 -22.575 -15.510 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.261 -23.508 -12.521 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.753 -23.709 -17.197 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.642 -24.641 -14.203 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.889 -24.747 -16.547 1.00 0.00 H new ATOM 218 N PHE A 13 -0.330 -19.097 -11.216 1.00 0.00 N ATOM 219 CA PHE A 13 0.321 -18.494 -10.057 1.00 0.00 C ATOM 220 C PHE A 13 -0.597 -18.555 -8.846 1.00 0.00 C ATOM 221 O PHE A 13 -0.135 -18.617 -7.714 1.00 0.00 O ATOM 222 CB PHE A 13 0.715 -17.038 -10.344 1.00 0.00 C ATOM 223 CG PHE A 13 -0.448 -16.082 -10.436 1.00 0.00 C ATOM 224 CD1 PHE A 13 -1.231 -16.025 -11.576 1.00 0.00 C ATOM 225 CD2 PHE A 13 -0.753 -15.237 -9.379 1.00 0.00 C ATOM 226 CE1 PHE A 13 -2.295 -15.148 -11.663 1.00 0.00 C ATOM 227 CE2 PHE A 13 -1.815 -14.358 -9.460 1.00 0.00 C ATOM 228 CZ PHE A 13 -2.587 -14.314 -10.602 1.00 0.00 C ATOM 0 H PHE A 13 -0.470 -18.457 -11.998 1.00 0.00 H new ATOM 0 HA PHE A 13 1.228 -19.060 -9.846 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.389 -16.696 -9.559 1.00 0.00 H new ATOM 0 HB3 PHE A 13 1.272 -17.003 -11.280 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -1.007 -16.675 -12.409 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.153 -15.267 -8.482 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.897 -15.115 -12.559 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.041 -13.705 -8.630 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.419 -13.628 -10.666 1.00 0.00 H new ATOM 238 N LYS A 14 -1.900 -18.563 -9.110 1.00 0.00 N ATOM 239 CA LYS A 14 -2.913 -18.637 -8.063 1.00 0.00 C ATOM 240 C LYS A 14 -2.726 -19.902 -7.234 1.00 0.00 C ATOM 241 O LYS A 14 -3.052 -19.946 -6.050 1.00 0.00 O ATOM 242 CB LYS A 14 -4.308 -18.644 -8.691 1.00 0.00 C ATOM 243 CG LYS A 14 -4.547 -17.501 -9.666 1.00 0.00 C ATOM 244 CD LYS A 14 -5.858 -17.667 -10.420 1.00 0.00 C ATOM 245 CE LYS A 14 -5.907 -18.992 -11.167 1.00 0.00 C ATOM 246 NZ LYS A 14 -7.107 -19.104 -12.036 1.00 0.00 N ATOM 0 H LYS A 14 -2.283 -18.518 -10.054 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.808 -17.767 -7.415 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.458 -19.590 -9.211 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.054 -18.595 -7.898 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.557 -16.556 -9.123 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.722 -17.451 -10.377 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.691 -17.612 -9.720 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.980 -16.845 -11.126 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.009 -19.097 -11.776 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.903 -19.812 -10.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.098 -20.022 -12.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.965 -19.030 -11.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.099 -18.338 -12.739 1.00 0.00 H new ATOM 260 N GLU A 15 -2.208 -20.930 -7.880 1.00 0.00 N ATOM 261 CA GLU A 15 -1.955 -22.195 -7.223 1.00 0.00 C ATOM 262 C GLU A 15 -0.536 -22.248 -6.666 1.00 0.00 C ATOM 263 O GLU A 15 -0.320 -22.657 -5.526 1.00 0.00 O ATOM 264 CB GLU A 15 -2.179 -23.339 -8.209 1.00 0.00 C ATOM 265 CG GLU A 15 -3.603 -23.413 -8.733 1.00 0.00 C ATOM 266 CD GLU A 15 -4.611 -23.637 -7.626 1.00 0.00 C ATOM 267 OE1 GLU A 15 -4.726 -24.787 -7.149 1.00 0.00 O ATOM 268 OE2 GLU A 15 -5.298 -22.671 -7.230 1.00 0.00 O ATOM 0 H GLU A 15 -1.953 -20.911 -8.867 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.648 -22.297 -6.388 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.496 -23.223 -9.050 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.929 -24.282 -7.723 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.843 -22.489 -9.258 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.679 -24.222 -9.460 1.00 0.00 H new ATOM 275 N ALA A 16 0.422 -21.812 -7.472 1.00 0.00 N ATOM 276 CA ALA A 16 1.830 -21.971 -7.144 1.00 0.00 C ATOM 277 C ALA A 16 2.363 -20.853 -6.247 1.00 0.00 C ATOM 278 O ALA A 16 2.650 -21.078 -5.071 1.00 0.00 O ATOM 279 CB ALA A 16 2.653 -22.058 -8.420 1.00 0.00 C ATOM 0 H ALA A 16 0.248 -21.344 -8.361 1.00 0.00 H new ATOM 0 HA ALA A 16 1.923 -22.898 -6.578 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.706 -22.177 -8.166 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.323 -22.914 -9.008 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.521 -21.145 -9.001 1.00 0.00 H new ATOM 285 N ALA A 17 2.490 -19.655 -6.796 1.00 0.00 N ATOM 286 CA ALA A 17 3.184 -18.568 -6.111 1.00 0.00 C ATOM 287 C ALA A 17 2.226 -17.574 -5.463 1.00 0.00 C ATOM 288 O ALA A 17 2.621 -16.467 -5.120 1.00 0.00 O ATOM 289 CB ALA A 17 4.109 -17.849 -7.084 1.00 0.00 C ATOM 0 H ALA A 17 2.122 -19.408 -7.715 1.00 0.00 H new ATOM 0 HA ALA A 17 3.768 -19.015 -5.307 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.623 -17.039 -6.566 1.00 0.00 H new ATOM 0 HB2 ALA A 17 4.843 -18.553 -7.476 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.524 -17.439 -7.907 1.00 0.00 H new ATOM 295 N ALA A 18 0.977 -17.976 -5.278 1.00 0.00 N ATOM 296 CA ALA A 18 -0.053 -17.083 -4.749 1.00 0.00 C ATOM 297 C ALA A 18 0.287 -16.574 -3.353 1.00 0.00 C ATOM 298 O ALA A 18 -0.205 -15.526 -2.926 1.00 0.00 O ATOM 299 CB ALA A 18 -1.396 -17.783 -4.726 1.00 0.00 C ATOM 0 H ALA A 18 0.648 -18.919 -5.486 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.101 -16.220 -5.414 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.153 -17.106 -4.330 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.669 -18.080 -5.739 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.334 -18.668 -4.093 1.00 0.00 H new ATOM 305 N LYS A 19 1.141 -17.308 -2.654 1.00 0.00 N ATOM 306 CA LYS A 19 1.553 -16.946 -1.302 1.00 0.00 C ATOM 307 C LYS A 19 2.381 -15.656 -1.280 1.00 0.00 C ATOM 308 O LYS A 19 2.786 -15.190 -0.212 1.00 0.00 O ATOM 309 CB LYS A 19 2.333 -18.099 -0.666 1.00 0.00 C ATOM 310 CG LYS A 19 3.526 -18.568 -1.488 1.00 0.00 C ATOM 311 CD LYS A 19 4.144 -19.835 -0.911 1.00 0.00 C ATOM 312 CE LYS A 19 3.153 -20.990 -0.910 1.00 0.00 C ATOM 313 NZ LYS A 19 3.766 -22.259 -0.438 1.00 0.00 N ATOM 0 H LYS A 19 1.567 -18.166 -3.004 1.00 0.00 H new ATOM 0 HA LYS A 19 0.652 -16.758 -0.719 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.683 -17.788 0.318 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.657 -18.940 -0.513 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.211 -18.752 -2.515 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.277 -17.779 -1.522 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.023 -20.110 -1.493 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.483 -19.644 0.107 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.306 -20.739 -0.271 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.762 -21.131 -1.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.053 -23.016 -0.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.558 -22.515 -1.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.116 -22.135 0.533 1.00 0.00 H new ATOM 327 N GLU A 20 2.617 -15.076 -2.458 1.00 0.00 N ATOM 328 CA GLU A 20 3.339 -13.812 -2.568 1.00 0.00 C ATOM 329 C GLU A 20 2.497 -12.654 -2.041 1.00 0.00 C ATOM 330 O GLU A 20 3.016 -11.573 -1.756 1.00 0.00 O ATOM 331 CB GLU A 20 3.759 -13.557 -4.026 1.00 0.00 C ATOM 332 CG GLU A 20 2.608 -13.507 -5.029 1.00 0.00 C ATOM 333 CD GLU A 20 1.994 -12.131 -5.178 1.00 0.00 C ATOM 334 OE1 GLU A 20 2.674 -11.224 -5.699 1.00 0.00 O ATOM 335 OE2 GLU A 20 0.815 -11.951 -4.801 1.00 0.00 O ATOM 0 H GLU A 20 2.316 -15.465 -3.352 1.00 0.00 H new ATOM 0 HA GLU A 20 4.238 -13.880 -1.956 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.303 -12.613 -4.072 1.00 0.00 H new ATOM 0 HB3 GLU A 20 4.453 -14.340 -4.331 1.00 0.00 H new ATOM 0 HG2 GLU A 20 2.969 -13.842 -6.001 1.00 0.00 H new ATOM 0 HG3 GLU A 20 1.835 -14.209 -4.717 1.00 0.00 H new ATOM 342 N ALA A 21 1.197 -12.882 -1.910 1.00 0.00 N ATOM 343 CA ALA A 21 0.296 -11.857 -1.411 1.00 0.00 C ATOM 344 C ALA A 21 0.595 -11.548 0.049 1.00 0.00 C ATOM 345 O ALA A 21 0.636 -10.389 0.453 1.00 0.00 O ATOM 346 CB ALA A 21 -1.152 -12.287 -1.584 1.00 0.00 C ATOM 0 H ALA A 21 0.745 -13.767 -2.142 1.00 0.00 H new ATOM 0 HA ALA A 21 0.453 -10.948 -1.992 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.811 -11.506 -1.204 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.358 -12.454 -2.641 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.326 -13.210 -1.030 1.00 0.00 H new ATOM 352 N ALA A 22 0.844 -12.592 0.830 1.00 0.00 N ATOM 353 CA ALA A 22 1.139 -12.439 2.252 1.00 0.00 C ATOM 354 C ALA A 22 2.535 -11.869 2.480 1.00 0.00 C ATOM 355 O ALA A 22 2.936 -11.618 3.617 1.00 0.00 O ATOM 356 CB ALA A 22 0.984 -13.771 2.968 1.00 0.00 C ATOM 0 H ALA A 22 0.848 -13.558 0.502 1.00 0.00 H new ATOM 0 HA ALA A 22 0.423 -11.728 2.665 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.207 -13.643 4.027 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.039 -14.129 2.853 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.673 -14.498 2.538 1.00 0.00 H new ATOM 362 N ALA A 23 3.271 -11.664 1.399 1.00 0.00 N ATOM 363 CA ALA A 23 4.594 -11.069 1.480 1.00 0.00 C ATOM 364 C ALA A 23 4.516 -9.564 1.243 1.00 0.00 C ATOM 365 O ALA A 23 5.532 -8.868 1.277 1.00 0.00 O ATOM 366 CB ALA A 23 5.533 -11.723 0.476 1.00 0.00 C ATOM 0 H ALA A 23 2.973 -11.902 0.453 1.00 0.00 H new ATOM 0 HA ALA A 23 4.991 -11.238 2.481 1.00 0.00 H new ATOM 0 HB1 ALA A 23 6.520 -11.266 0.549 1.00 0.00 H new ATOM 0 HB2 ALA A 23 5.610 -12.789 0.691 1.00 0.00 H new ATOM 0 HB3 ALA A 23 5.143 -11.583 -0.532 1.00 0.00 H new ATOM 372 N LYS A 24 3.302 -9.073 0.999 1.00 0.00 N ATOM 373 CA LYS A 24 3.079 -7.655 0.735 1.00 0.00 C ATOM 374 C LYS A 24 1.585 -7.326 0.715 1.00 0.00 C ATOM 375 O LYS A 24 1.061 -6.806 -0.274 1.00 0.00 O ATOM 376 CB LYS A 24 3.725 -7.250 -0.595 1.00 0.00 C ATOM 377 CG LYS A 24 3.399 -8.194 -1.737 1.00 0.00 C ATOM 378 CD LYS A 24 3.977 -7.706 -3.051 1.00 0.00 C ATOM 379 CE LYS A 24 3.699 -8.695 -4.164 1.00 0.00 C ATOM 380 NZ LYS A 24 2.251 -9.017 -4.271 1.00 0.00 N ATOM 0 H LYS A 24 2.455 -9.641 0.979 1.00 0.00 H new ATOM 0 HA LYS A 24 3.543 -7.087 1.542 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.395 -6.245 -0.859 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.807 -7.207 -0.467 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.792 -9.186 -1.513 1.00 0.00 H new ATOM 0 HG3 LYS A 24 2.317 -8.293 -1.830 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.547 -6.737 -3.304 1.00 0.00 H new ATOM 0 HD3 LYS A 24 5.052 -7.561 -2.948 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.051 -8.284 -5.111 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.262 -9.611 -3.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.101 -9.684 -5.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.925 -9.448 -3.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.714 -8.145 -4.451 1.00 0.00 H new ATOM 394 N GLY A 25 0.901 -7.643 1.803 1.00 0.00 N ATOM 395 CA GLY A 25 -0.499 -7.295 1.920 1.00 0.00 C ATOM 396 C GLY A 25 -1.433 -8.379 1.416 1.00 0.00 C ATOM 397 O GLY A 25 -1.808 -8.387 0.240 1.00 0.00 O ATOM 0 H GLY A 25 1.290 -8.135 2.607 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.728 -7.086 2.965 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.685 -6.377 1.363 1.00 0.00 H new ATOM 401 N PHE A 26 -1.823 -9.290 2.301 1.00 0.00 N ATOM 402 CA PHE A 26 -2.767 -10.347 1.946 1.00 0.00 C ATOM 403 C PHE A 26 -4.176 -9.947 2.363 1.00 0.00 C ATOM 404 O PHE A 26 -5.095 -10.770 2.409 1.00 0.00 O ATOM 405 CB PHE A 26 -2.377 -11.684 2.598 1.00 0.00 C ATOM 406 CG PHE A 26 -2.345 -11.660 4.105 1.00 0.00 C ATOM 407 CD1 PHE A 26 -1.222 -11.213 4.784 1.00 0.00 C ATOM 408 CD2 PHE A 26 -3.436 -12.096 4.841 1.00 0.00 C ATOM 409 CE1 PHE A 26 -1.190 -11.200 6.166 1.00 0.00 C ATOM 410 CE2 PHE A 26 -3.409 -12.084 6.221 1.00 0.00 C ATOM 411 CZ PHE A 26 -2.285 -11.635 6.885 1.00 0.00 C ATOM 0 H PHE A 26 -1.501 -9.319 3.269 1.00 0.00 H new ATOM 0 HA PHE A 26 -2.738 -10.481 0.865 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -3.081 -12.450 2.275 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.394 -11.979 2.231 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -0.362 -10.871 4.227 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.318 -12.450 4.328 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -0.309 -10.850 6.683 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -4.267 -12.426 6.781 1.00 0.00 H new ATOM 0 HZ PHE A 26 -2.263 -11.624 7.965 1.00 0.00 H new ATOM 421 N ALA A 27 -4.333 -8.670 2.654 1.00 0.00 N ATOM 422 CA ALA A 27 -5.596 -8.129 3.111 1.00 0.00 C ATOM 423 C ALA A 27 -6.016 -6.983 2.210 1.00 0.00 C ATOM 424 O ALA A 27 -6.013 -5.823 2.617 1.00 0.00 O ATOM 425 CB ALA A 27 -5.486 -7.668 4.557 1.00 0.00 C ATOM 0 H ALA A 27 -3.587 -7.979 2.580 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.356 -8.909 3.065 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.444 -7.264 4.884 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.214 -8.514 5.189 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.721 -6.895 4.635 1.00 0.00 H new ATOM 431 N TRP A 28 -6.331 -7.323 0.969 1.00 0.00 N ATOM 432 CA TRP A 28 -6.784 -6.345 -0.014 1.00 0.00 C ATOM 433 C TRP A 28 -7.963 -5.549 0.535 1.00 0.00 C ATOM 434 O TRP A 28 -8.854 -6.106 1.177 1.00 0.00 O ATOM 435 CB TRP A 28 -7.192 -7.051 -1.310 1.00 0.00 C ATOM 436 CG TRP A 28 -6.188 -8.059 -1.774 1.00 0.00 C ATOM 437 CD1 TRP A 28 -5.072 -7.826 -2.526 1.00 0.00 C ATOM 438 CD2 TRP A 28 -6.210 -9.465 -1.514 1.00 0.00 C ATOM 439 NE1 TRP A 28 -4.398 -9.003 -2.743 1.00 0.00 N ATOM 440 CE2 TRP A 28 -5.078 -10.024 -2.132 1.00 0.00 C ATOM 441 CE3 TRP A 28 -7.079 -10.302 -0.814 1.00 0.00 C ATOM 442 CZ2 TRP A 28 -4.794 -11.385 -2.071 1.00 0.00 C ATOM 443 CZ3 TRP A 28 -6.797 -11.653 -0.754 1.00 0.00 C ATOM 444 CH2 TRP A 28 -5.662 -12.182 -1.379 1.00 0.00 C ATOM 0 H TRP A 28 -6.281 -8.278 0.615 1.00 0.00 H new ATOM 0 HA TRP A 28 -5.964 -5.659 -0.225 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -8.151 -7.546 -1.160 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -7.337 -6.306 -2.092 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -4.765 -6.859 -2.896 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.532 -9.101 -3.273 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -7.956 -9.901 -0.328 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.919 -11.796 -2.553 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -7.463 -12.311 -0.216 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -5.468 -13.242 -1.313 1.00 0.00 H new ATOM 455 N ASN A 29 -7.964 -4.250 0.289 1.00 0.00 N ATOM 456 CA ASN A 29 -9.012 -3.390 0.821 1.00 0.00 C ATOM 457 C ASN A 29 -10.182 -3.285 -0.144 1.00 0.00 C ATOM 458 O ASN A 29 -10.006 -3.042 -1.341 1.00 0.00 O ATOM 459 CB ASN A 29 -8.480 -1.984 1.146 1.00 0.00 C ATOM 460 CG ASN A 29 -7.854 -1.286 -0.049 1.00 0.00 C ATOM 461 OD1 ASN A 29 -8.535 -0.592 -0.809 1.00 0.00 O ATOM 462 ND2 ASN A 29 -6.551 -1.450 -0.217 1.00 0.00 N ATOM 0 H ASN A 29 -7.259 -3.769 -0.270 1.00 0.00 H new ATOM 0 HA ASN A 29 -9.359 -3.851 1.746 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -9.298 -1.373 1.527 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.740 -2.059 1.943 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.076 -0.995 -0.996 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.022 -2.032 0.433 1.00 0.00 H new ATOM 469 N VAL A 30 -11.374 -3.505 0.382 1.00 0.00 N ATOM 470 CA VAL A 30 -12.595 -3.220 -0.343 1.00 0.00 C ATOM 471 C VAL A 30 -13.132 -1.899 0.172 1.00 0.00 C ATOM 472 O VAL A 30 -13.737 -1.837 1.243 1.00 0.00 O ATOM 473 CB VAL A 30 -13.667 -4.310 -0.147 1.00 0.00 C ATOM 474 CG1 VAL A 30 -14.774 -4.162 -1.181 1.00 0.00 C ATOM 475 CG2 VAL A 30 -13.054 -5.700 -0.197 1.00 0.00 C ATOM 0 H VAL A 30 -11.520 -3.884 1.318 1.00 0.00 H new ATOM 0 HA VAL A 30 -12.367 -3.184 -1.408 1.00 0.00 H new ATOM 0 HB VAL A 30 -14.105 -4.180 0.843 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -15.522 -4.940 -1.027 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -15.242 -3.183 -1.076 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -14.352 -4.257 -2.182 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.835 -6.447 -0.056 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -12.577 -5.853 -1.165 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.310 -5.798 0.594 1.00 0.00 H new ATOM 485 N CYS A 31 -12.866 -0.846 -0.567 1.00 0.00 N ATOM 486 CA CYS A 31 -13.170 0.498 -0.113 1.00 0.00 C ATOM 487 C CYS A 31 -14.392 1.079 -0.809 1.00 0.00 C ATOM 488 O CYS A 31 -14.521 0.988 -2.031 1.00 0.00 O ATOM 489 CB CYS A 31 -11.952 1.386 -0.340 1.00 0.00 C ATOM 490 SG CYS A 31 -10.998 0.943 -1.809 1.00 0.00 S ATOM 0 H CYS A 31 -12.437 -0.892 -1.491 1.00 0.00 H new ATOM 0 HA CYS A 31 -13.408 0.454 0.950 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -12.279 2.422 -0.428 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -11.304 1.330 0.535 1.00 0.00 H new ATOM 0 HG CYS A 31 -9.882 0.382 -1.449 1.00 0.00 H new ATOM 496 N VAL A 32 -15.296 1.666 -0.026 1.00 0.00 N ATOM 497 CA VAL A 32 -16.455 2.351 -0.579 1.00 0.00 C ATOM 498 C VAL A 32 -16.649 3.664 0.155 1.00 0.00 C ATOM 499 O VAL A 32 -16.116 3.852 1.250 1.00 0.00 O ATOM 500 CB VAL A 32 -17.756 1.511 -0.495 1.00 0.00 C ATOM 501 CG1 VAL A 32 -17.584 0.165 -1.182 1.00 0.00 C ATOM 502 CG2 VAL A 32 -18.197 1.323 0.946 1.00 0.00 C ATOM 0 H VAL A 32 -15.245 1.679 0.993 1.00 0.00 H new ATOM 0 HA VAL A 32 -16.258 2.520 -1.638 1.00 0.00 H new ATOM 0 HB VAL A 32 -18.537 2.063 -1.018 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -18.512 -0.403 -1.108 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -17.338 0.321 -2.232 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -16.779 -0.390 -0.699 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -19.111 0.730 0.972 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -17.414 0.807 1.502 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -18.382 2.297 1.400 1.00 0.00 H new ATOM 512 N TYR A 33 -17.397 4.571 -0.436 1.00 0.00 N ATOM 513 CA TYR A 33 -17.550 5.893 0.135 1.00 0.00 C ATOM 514 C TYR A 33 -18.844 5.999 0.923 1.00 0.00 C ATOM 515 O TYR A 33 -19.944 5.981 0.366 1.00 0.00 O ATOM 516 CB TYR A 33 -17.480 6.964 -0.954 1.00 0.00 C ATOM 517 CG TYR A 33 -16.192 6.919 -1.746 1.00 0.00 C ATOM 518 CD1 TYR A 33 -14.965 7.098 -1.119 1.00 0.00 C ATOM 519 CD2 TYR A 33 -16.199 6.692 -3.116 1.00 0.00 C ATOM 520 CE1 TYR A 33 -13.784 7.046 -1.832 1.00 0.00 C ATOM 521 CE2 TYR A 33 -15.022 6.641 -3.835 1.00 0.00 C ATOM 522 CZ TYR A 33 -13.818 6.820 -3.189 1.00 0.00 C ATOM 523 OH TYR A 33 -12.640 6.762 -3.900 1.00 0.00 O ATOM 0 H TYR A 33 -17.906 4.419 -1.307 1.00 0.00 H new ATOM 0 HA TYR A 33 -16.725 6.061 0.827 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -18.323 6.838 -1.634 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -17.584 7.948 -0.496 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -14.935 7.281 -0.055 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -17.140 6.553 -3.627 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -12.839 7.182 -1.328 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -15.045 6.462 -4.900 1.00 0.00 H new ATOM 0 HH TYR A 33 -12.836 6.595 -4.845 1.00 0.00 H new ATOM 533 N ARG A 34 -18.695 6.073 2.234 1.00 0.00 N ATOM 534 CA ARG A 34 -19.814 6.267 3.132 1.00 0.00 C ATOM 535 C ARG A 34 -19.700 7.637 3.777 1.00 0.00 C ATOM 536 O ARG A 34 -18.742 7.901 4.507 1.00 0.00 O ATOM 537 CB ARG A 34 -19.837 5.183 4.213 1.00 0.00 C ATOM 538 CG ARG A 34 -20.122 3.790 3.682 1.00 0.00 C ATOM 539 CD ARG A 34 -20.179 2.769 4.806 1.00 0.00 C ATOM 540 NE ARG A 34 -20.507 1.432 4.321 1.00 0.00 N ATOM 541 CZ ARG A 34 -20.631 0.365 5.107 1.00 0.00 C ATOM 542 NH1 ARG A 34 -20.424 0.469 6.414 1.00 0.00 N ATOM 543 NH2 ARG A 34 -20.956 -0.810 4.584 1.00 0.00 N ATOM 0 H ARG A 34 -17.793 6.000 2.704 1.00 0.00 H new ATOM 0 HA ARG A 34 -20.742 6.200 2.563 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -18.876 5.176 4.727 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -20.593 5.440 4.955 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -21.069 3.792 3.142 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -19.348 3.505 2.969 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -19.218 2.742 5.319 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -20.923 3.080 5.540 1.00 0.00 H new ATOM 0 HE ARG A 34 -20.650 1.308 3.319 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -20.169 1.369 6.820 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -20.520 -0.351 7.012 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -21.111 -0.896 3.579 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -21.051 -1.628 5.186 1.00 0.00 H new ATOM 557 N ASN A 35 -20.657 8.510 3.483 1.00 0.00 N ATOM 558 CA ASN A 35 -20.651 9.877 4.003 1.00 0.00 C ATOM 559 C ASN A 35 -19.420 10.624 3.479 1.00 0.00 C ATOM 560 O ASN A 35 -18.851 11.484 4.147 1.00 0.00 O ATOM 561 CB ASN A 35 -20.676 9.857 5.543 1.00 0.00 C ATOM 562 CG ASN A 35 -21.016 11.200 6.165 1.00 0.00 C ATOM 563 OD1 ASN A 35 -22.184 11.525 6.373 1.00 0.00 O ATOM 564 ND2 ASN A 35 -19.998 11.980 6.485 1.00 0.00 N ATOM 0 H ASN A 35 -21.453 8.295 2.883 1.00 0.00 H new ATOM 0 HA ASN A 35 -21.543 10.401 3.659 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -21.404 9.117 5.876 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -19.702 9.533 5.909 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -20.167 12.887 6.920 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -19.043 11.675 6.297 1.00 0.00 H new ATOM 571 N GLY A 36 -18.994 10.263 2.276 1.00 0.00 N ATOM 572 CA GLY A 36 -17.831 10.894 1.680 1.00 0.00 C ATOM 573 C GLY A 36 -16.526 10.289 2.164 1.00 0.00 C ATOM 574 O GLY A 36 -15.463 10.577 1.614 1.00 0.00 O ATOM 0 H GLY A 36 -19.433 9.544 1.701 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -17.889 10.803 0.595 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -17.841 11.959 1.912 1.00 0.00 H new ATOM 578 N VAL A 37 -16.601 9.436 3.178 1.00 0.00 N ATOM 579 CA VAL A 37 -15.409 8.819 3.748 1.00 0.00 C ATOM 580 C VAL A 37 -15.203 7.425 3.169 1.00 0.00 C ATOM 581 O VAL A 37 -16.146 6.646 3.033 1.00 0.00 O ATOM 582 CB VAL A 37 -15.502 8.722 5.287 1.00 0.00 C ATOM 583 CG1 VAL A 37 -14.198 8.206 5.881 1.00 0.00 C ATOM 584 CG2 VAL A 37 -15.873 10.068 5.892 1.00 0.00 C ATOM 0 H VAL A 37 -17.475 9.155 3.623 1.00 0.00 H new ATOM 0 HA VAL A 37 -14.561 9.453 3.491 1.00 0.00 H new ATOM 0 HB VAL A 37 -16.290 8.009 5.531 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -14.290 8.147 6.965 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -13.983 7.215 5.481 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -13.386 8.886 5.622 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -15.933 9.975 6.976 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -15.114 10.805 5.632 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -16.839 10.389 5.502 1.00 0.00 H new ATOM 594 N ARG A 38 -13.959 7.128 2.833 1.00 0.00 N ATOM 595 CA ARG A 38 -13.608 5.873 2.193 1.00 0.00 C ATOM 596 C ARG A 38 -13.388 4.774 3.228 1.00 0.00 C ATOM 597 O ARG A 38 -12.333 4.699 3.858 1.00 0.00 O ATOM 598 CB ARG A 38 -12.348 6.062 1.353 1.00 0.00 C ATOM 599 CG ARG A 38 -11.923 4.813 0.598 1.00 0.00 C ATOM 600 CD ARG A 38 -10.623 5.028 -0.155 1.00 0.00 C ATOM 601 NE ARG A 38 -9.514 5.343 0.745 1.00 0.00 N ATOM 602 CZ ARG A 38 -8.228 5.248 0.414 1.00 0.00 C ATOM 603 NH1 ARG A 38 -7.876 4.790 -0.781 1.00 0.00 N ATOM 604 NH2 ARG A 38 -7.292 5.596 1.287 1.00 0.00 N ATOM 0 H ARG A 38 -13.166 7.749 2.996 1.00 0.00 H new ATOM 0 HA ARG A 38 -14.433 5.569 1.548 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.516 6.868 0.639 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -11.532 6.378 2.004 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -11.805 3.986 1.299 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -12.707 4.527 -0.103 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -10.383 4.132 -0.727 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -10.749 5.839 -0.872 1.00 0.00 H new ATOM 0 HE ARG A 38 -9.741 5.656 1.689 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -8.592 4.509 -1.451 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.889 4.719 -1.030 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -7.558 5.936 2.211 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.307 5.523 1.034 1.00 0.00 H new ATOM 618 N VAL A 39 -14.390 3.930 3.399 1.00 0.00 N ATOM 619 CA VAL A 39 -14.312 2.821 4.323 1.00 0.00 C ATOM 620 C VAL A 39 -13.712 1.616 3.626 1.00 0.00 C ATOM 621 O VAL A 39 -13.958 1.393 2.443 1.00 0.00 O ATOM 622 CB VAL A 39 -15.707 2.477 4.880 1.00 0.00 C ATOM 623 CG1 VAL A 39 -16.465 3.748 5.184 1.00 0.00 C ATOM 624 CG2 VAL A 39 -16.509 1.608 3.924 1.00 0.00 C ATOM 0 H VAL A 39 -15.277 3.997 2.901 1.00 0.00 H new ATOM 0 HA VAL A 39 -13.673 3.106 5.159 1.00 0.00 H new ATOM 0 HB VAL A 39 -15.563 1.904 5.796 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -17.450 3.499 5.577 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -15.916 4.331 5.923 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -16.576 4.333 4.271 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -17.484 1.392 4.360 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -16.643 2.134 2.979 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -15.976 0.674 3.747 1.00 0.00 H new ATOM 634 N CYS A 40 -12.904 0.859 4.340 1.00 0.00 N ATOM 635 CA CYS A 40 -12.208 -0.262 3.735 1.00 0.00 C ATOM 636 C CYS A 40 -12.318 -1.507 4.601 1.00 0.00 C ATOM 637 O CYS A 40 -11.965 -1.490 5.779 1.00 0.00 O ATOM 638 CB CYS A 40 -10.735 0.084 3.527 1.00 0.00 C ATOM 639 SG CYS A 40 -10.447 1.668 2.697 1.00 0.00 S ATOM 0 H CYS A 40 -12.713 0.996 5.332 1.00 0.00 H new ATOM 0 HA CYS A 40 -12.676 -0.466 2.772 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -10.238 0.101 4.497 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -10.267 -0.709 2.943 1.00 0.00 H new ATOM 0 HG CYS A 40 -9.168 1.866 2.572 1.00 0.00 H new ATOM 645 N HIS A 41 -12.806 -2.587 4.013 1.00 0.00 N ATOM 646 CA HIS A 41 -12.863 -3.865 4.713 1.00 0.00 C ATOM 647 C HIS A 41 -12.000 -4.893 4.004 1.00 0.00 C ATOM 648 O HIS A 41 -11.653 -4.726 2.834 1.00 0.00 O ATOM 649 CB HIS A 41 -14.301 -4.381 4.876 1.00 0.00 C ATOM 650 CG HIS A 41 -15.093 -4.525 3.609 1.00 0.00 C ATOM 651 ND1 HIS A 41 -15.416 -5.749 3.063 1.00 0.00 N ATOM 652 CD2 HIS A 41 -15.668 -3.598 2.809 1.00 0.00 C ATOM 653 CE1 HIS A 41 -16.154 -5.567 1.985 1.00 0.00 C ATOM 654 NE2 HIS A 41 -16.321 -4.271 1.809 1.00 0.00 N ATOM 0 H HIS A 41 -13.167 -2.608 3.059 1.00 0.00 H new ATOM 0 HA HIS A 41 -12.471 -3.702 5.717 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -14.264 -5.351 5.371 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -14.836 -3.704 5.541 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -15.621 -2.526 2.935 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -16.554 -6.347 1.354 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -16.850 -3.839 1.052 1.00 0.00 H new ATOM 663 N ARG A 42 -11.666 -5.952 4.723 1.00 0.00 N ATOM 664 CA ARG A 42 -10.719 -6.949 4.239 1.00 0.00 C ATOM 665 C ARG A 42 -11.349 -7.872 3.205 1.00 0.00 C ATOM 666 O ARG A 42 -12.315 -8.582 3.492 1.00 0.00 O ATOM 667 CB ARG A 42 -10.172 -7.772 5.405 1.00 0.00 C ATOM 668 CG ARG A 42 -9.327 -6.962 6.375 1.00 0.00 C ATOM 669 CD ARG A 42 -8.892 -7.790 7.572 1.00 0.00 C ATOM 670 NE ARG A 42 -8.108 -8.963 7.190 1.00 0.00 N ATOM 671 CZ ARG A 42 -7.183 -9.527 7.968 1.00 0.00 C ATOM 672 NH1 ARG A 42 -6.891 -9.001 9.151 1.00 0.00 N ATOM 673 NH2 ARG A 42 -6.540 -10.611 7.559 1.00 0.00 N ATOM 0 H ARG A 42 -12.039 -6.146 5.652 1.00 0.00 H new ATOM 0 HA ARG A 42 -9.901 -6.414 3.757 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -11.006 -8.218 5.947 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -9.572 -8.592 5.011 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -8.447 -6.580 5.858 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -9.896 -6.098 6.718 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -8.303 -7.167 8.245 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -9.774 -8.112 8.126 1.00 0.00 H new ATOM 0 HE ARG A 42 -8.279 -9.375 6.273 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -7.375 -8.161 9.469 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -6.183 -9.436 9.742 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -6.752 -11.016 6.647 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -5.833 -11.040 8.156 1.00 0.00 H new ATOM 687 N ARG A 43 -10.795 -7.848 2.003 1.00 0.00 N ATOM 688 CA ARG A 43 -11.236 -8.715 0.925 1.00 0.00 C ATOM 689 C ARG A 43 -10.865 -10.153 1.243 1.00 0.00 C ATOM 690 O ARG A 43 -9.715 -10.451 1.570 1.00 0.00 O ATOM 691 CB ARG A 43 -10.576 -8.292 -0.382 1.00 0.00 C ATOM 692 CG ARG A 43 -11.192 -8.890 -1.635 1.00 0.00 C ATOM 693 CD ARG A 43 -10.495 -8.362 -2.880 1.00 0.00 C ATOM 694 NE ARG A 43 -11.082 -8.880 -4.114 1.00 0.00 N ATOM 695 CZ ARG A 43 -10.904 -8.321 -5.313 1.00 0.00 C ATOM 696 NH1 ARG A 43 -10.194 -7.204 -5.434 1.00 0.00 N ATOM 697 NH2 ARG A 43 -11.441 -8.877 -6.391 1.00 0.00 N ATOM 0 H ARG A 43 -10.027 -7.227 1.749 1.00 0.00 H new ATOM 0 HA ARG A 43 -12.318 -8.635 0.821 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -10.618 -7.205 -0.458 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -9.522 -8.569 -0.346 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -11.114 -9.977 -1.602 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -12.254 -8.647 -1.676 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -10.546 -7.273 -2.887 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -9.439 -8.631 -2.843 1.00 0.00 H new ATOM 0 HE ARG A 43 -11.661 -9.717 -4.056 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -9.782 -6.770 -4.608 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -10.061 -6.781 -6.353 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -11.990 -9.732 -6.304 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -11.305 -8.449 -7.307 1.00 0.00 H new ATOM 711 N ALA A 44 -11.838 -11.032 1.151 1.00 0.00 N ATOM 712 CA ALA A 44 -11.629 -12.436 1.464 1.00 0.00 C ATOM 713 C ALA A 44 -11.933 -13.307 0.257 1.00 0.00 C ATOM 714 O ALA A 44 -11.846 -14.533 0.326 1.00 0.00 O ATOM 715 CB ALA A 44 -12.484 -12.847 2.652 1.00 0.00 C ATOM 0 H ALA A 44 -12.788 -10.802 0.861 1.00 0.00 H new ATOM 0 HA ALA A 44 -10.581 -12.577 1.728 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -12.316 -13.901 2.874 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -12.214 -12.246 3.520 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -13.536 -12.689 2.415 1.00 0.00 H new ATOM 721 N ASN A 45 -12.285 -12.647 -0.843 1.00 0.00 N ATOM 722 CA ASN A 45 -12.612 -13.317 -2.102 1.00 0.00 C ATOM 723 C ASN A 45 -13.668 -14.394 -1.893 1.00 0.00 C ATOM 724 O ASN A 45 -13.316 -15.593 -1.873 1.00 0.00 O ATOM 725 CB ASN A 45 -11.359 -13.916 -2.750 1.00 0.00 C ATOM 726 CG ASN A 45 -10.384 -12.857 -3.226 1.00 0.00 C ATOM 727 OD1 ASN A 45 -10.781 -11.742 -3.568 1.00 0.00 O ATOM 728 ND2 ASN A 45 -9.107 -13.200 -3.268 1.00 0.00 N ATOM 729 OXT ASN A 45 -14.850 -14.031 -1.719 1.00 0.00 O ATOM 0 H ASN A 45 -12.352 -11.630 -0.888 1.00 0.00 H new ATOM 0 HA ASN A 45 -13.020 -12.565 -2.777 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -10.860 -14.568 -2.033 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -11.654 -14.539 -3.595 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.409 -12.530 -3.593 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -8.820 -14.134 -2.976 1.00 0.00 H new TER 736 ASN A 45