USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 370 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ARG N :NH3+ -121:sc=-0.00816 (180deg=-0.165) USER MOD Single : A 3 GLN : amide:sc= -0.528 X(o=-0.53,f=-0.46) USER MOD Single : A 7 LYS NZ :NH3+ -171:sc= -0.0145 (180deg=-0.131) USER MOD Single : A 11 SER OG : rot 178:sc= -0.584 USER MOD Single : A 14 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0614) USER MOD Single : A 19 LYS NZ :NH3+ -162:sc= 1.19 (180deg=0.995) USER MOD Single : A 24 LYS NZ :NH3+ -170:sc=-0.00331 (180deg=-0.123) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0.044) USER MOD Single : A 31 CYS SG : rot 39:sc= 0.871 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -1.12 K(o=-1.1,f=-1.7) USER MOD Single : A 40 CYS SG : rot 180:sc= 0.00136 USER MOD Single : A 41 HIS : no HE2:sc= -1.24 X(o=-1.2,f=-1.7!) USER MOD Single : A 45 ASN : amide:sc= 0.231 X(o=0.23,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 19.348 -9.419 -2.903 1.00 0.00 N ATOM 2 CA ARG A 1 20.353 -8.445 -2.416 1.00 0.00 C ATOM 3 C ARG A 1 20.030 -7.043 -2.921 1.00 0.00 C ATOM 4 O ARG A 1 20.887 -6.364 -3.487 1.00 0.00 O ATOM 5 CB ARG A 1 21.753 -8.849 -2.887 1.00 0.00 C ATOM 6 CG ARG A 1 22.263 -10.143 -2.278 1.00 0.00 C ATOM 7 CD ARG A 1 23.590 -10.557 -2.892 1.00 0.00 C ATOM 8 NE ARG A 1 23.455 -10.881 -4.313 1.00 0.00 N ATOM 9 CZ ARG A 1 24.345 -10.546 -5.247 1.00 0.00 C ATOM 10 NH1 ARG A 1 25.441 -9.873 -4.920 1.00 0.00 N ATOM 11 NH2 ARG A 1 24.138 -10.889 -6.510 1.00 0.00 N ATOM 0 H1 ARG A 1 18.889 -9.879 -2.091 1.00 0.00 H new ATOM 0 H2 ARG A 1 18.631 -8.924 -3.471 1.00 0.00 H new ATOM 0 H3 ARG A 1 19.818 -10.139 -3.489 1.00 0.00 H new ATOM 0 HA ARG A 1 20.326 -8.443 -1.326 1.00 0.00 H new ATOM 0 HB2 ARG A 1 21.745 -8.949 -3.972 1.00 0.00 H new ATOM 0 HB3 ARG A 1 22.451 -8.047 -2.647 1.00 0.00 H new ATOM 0 HG2 ARG A 1 22.381 -10.019 -1.202 1.00 0.00 H new ATOM 0 HG3 ARG A 1 21.528 -10.933 -2.429 1.00 0.00 H new ATOM 0 HD2 ARG A 1 24.314 -9.751 -2.770 1.00 0.00 H new ATOM 0 HD3 ARG A 1 23.983 -11.422 -2.358 1.00 0.00 H new ATOM 0 HE ARG A 1 22.626 -11.397 -4.608 1.00 0.00 H new ATOM 0 HH11 ARG A 1 25.607 -9.609 -3.949 1.00 0.00 H new ATOM 0 HH12 ARG A 1 26.118 -9.620 -5.640 1.00 0.00 H new ATOM 0 HH21 ARG A 1 23.299 -11.409 -6.766 1.00 0.00 H new ATOM 0 HH22 ARG A 1 24.818 -10.633 -7.226 1.00 0.00 H new ATOM 27 N VAL A 2 18.797 -6.606 -2.708 1.00 0.00 N ATOM 28 CA VAL A 2 18.353 -5.312 -3.207 1.00 0.00 C ATOM 29 C VAL A 2 18.191 -4.312 -2.070 1.00 0.00 C ATOM 30 O VAL A 2 18.096 -4.690 -0.899 1.00 0.00 O ATOM 31 CB VAL A 2 17.019 -5.425 -3.975 1.00 0.00 C ATOM 32 CG1 VAL A 2 17.181 -6.312 -5.199 1.00 0.00 C ATOM 33 CG2 VAL A 2 15.913 -5.949 -3.070 1.00 0.00 C ATOM 0 H VAL A 2 18.087 -7.127 -2.194 1.00 0.00 H new ATOM 0 HA VAL A 2 19.124 -4.959 -3.892 1.00 0.00 H new ATOM 0 HB VAL A 2 16.734 -4.428 -4.310 1.00 0.00 H new ATOM 0 HG11 VAL A 2 16.230 -6.380 -5.728 1.00 0.00 H new ATOM 0 HG12 VAL A 2 17.934 -5.885 -5.861 1.00 0.00 H new ATOM 0 HG13 VAL A 2 17.495 -7.308 -4.887 1.00 0.00 H new ATOM 0 HG21 VAL A 2 14.983 -6.019 -3.635 1.00 0.00 H new ATOM 0 HG22 VAL A 2 16.186 -6.936 -2.696 1.00 0.00 H new ATOM 0 HG23 VAL A 2 15.777 -5.268 -2.230 1.00 0.00 H new ATOM 43 N GLN A 3 18.168 -3.036 -2.425 1.00 0.00 N ATOM 44 CA GLN A 3 18.018 -1.965 -1.450 1.00 0.00 C ATOM 45 C GLN A 3 16.553 -1.821 -1.048 1.00 0.00 C ATOM 46 O GLN A 3 15.699 -1.501 -1.881 1.00 0.00 O ATOM 47 CB GLN A 3 18.550 -0.641 -2.013 1.00 0.00 C ATOM 48 CG GLN A 3 20.074 -0.529 -2.048 1.00 0.00 C ATOM 49 CD GLN A 3 20.744 -1.545 -2.958 1.00 0.00 C ATOM 50 OE1 GLN A 3 20.907 -1.311 -4.153 1.00 0.00 O ATOM 51 NE2 GLN A 3 21.166 -2.666 -2.392 1.00 0.00 N ATOM 0 H GLN A 3 18.252 -2.715 -3.389 1.00 0.00 H new ATOM 0 HA GLN A 3 18.602 -2.219 -0.565 1.00 0.00 H new ATOM 0 HB2 GLN A 3 18.166 -0.512 -3.025 1.00 0.00 H new ATOM 0 HB3 GLN A 3 18.153 0.179 -1.414 1.00 0.00 H new ATOM 0 HG2 GLN A 3 20.348 0.474 -2.376 1.00 0.00 H new ATOM 0 HG3 GLN A 3 20.461 -0.651 -1.036 1.00 0.00 H new ATOM 0 HE21 GLN A 3 21.012 -2.824 -1.396 1.00 0.00 H new ATOM 0 HE22 GLN A 3 21.645 -3.371 -2.952 1.00 0.00 H new ATOM 60 N GLY A 4 16.277 -2.037 0.231 1.00 0.00 N ATOM 61 CA GLY A 4 14.908 -2.097 0.711 1.00 0.00 C ATOM 62 C GLY A 4 14.240 -0.739 0.827 1.00 0.00 C ATOM 63 O GLY A 4 13.081 -0.649 1.229 1.00 0.00 O ATOM 0 H GLY A 4 16.985 -2.173 0.953 1.00 0.00 H new ATOM 0 HA2 GLY A 4 14.323 -2.723 0.037 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.896 -2.582 1.687 1.00 0.00 H new ATOM 67 N ARG A 5 14.957 0.321 0.491 1.00 0.00 N ATOM 68 CA ARG A 5 14.366 1.649 0.510 1.00 0.00 C ATOM 69 C ARG A 5 13.409 1.833 -0.664 1.00 0.00 C ATOM 70 O ARG A 5 12.291 2.317 -0.497 1.00 0.00 O ATOM 71 CB ARG A 5 15.449 2.734 0.487 1.00 0.00 C ATOM 72 CG ARG A 5 16.372 2.677 -0.720 1.00 0.00 C ATOM 73 CD ARG A 5 17.318 3.863 -0.746 1.00 0.00 C ATOM 74 NE ARG A 5 18.037 4.008 0.516 1.00 0.00 N ATOM 75 CZ ARG A 5 19.354 3.901 0.645 1.00 0.00 C ATOM 76 NH1 ARG A 5 20.118 3.637 -0.410 1.00 0.00 N ATOM 77 NH2 ARG A 5 19.909 4.054 1.839 1.00 0.00 N ATOM 0 H ARG A 5 15.936 0.290 0.206 1.00 0.00 H new ATOM 0 HA ARG A 5 13.801 1.748 1.437 1.00 0.00 H new ATOM 0 HB2 ARG A 5 14.967 3.711 0.514 1.00 0.00 H new ATOM 0 HB3 ARG A 5 16.050 2.649 1.393 1.00 0.00 H new ATOM 0 HG2 ARG A 5 16.947 1.751 -0.698 1.00 0.00 H new ATOM 0 HG3 ARG A 5 15.779 2.662 -1.634 1.00 0.00 H new ATOM 0 HD2 ARG A 5 18.033 3.741 -1.560 1.00 0.00 H new ATOM 0 HD3 ARG A 5 16.755 4.773 -0.951 1.00 0.00 H new ATOM 0 HE ARG A 5 17.491 4.205 1.355 1.00 0.00 H new ATOM 0 HH11 ARG A 5 19.693 3.515 -1.329 1.00 0.00 H new ATOM 0 HH12 ARG A 5 21.129 3.557 -0.300 1.00 0.00 H new ATOM 0 HH21 ARG A 5 19.325 4.253 2.651 1.00 0.00 H new ATOM 0 HH22 ARG A 5 20.920 3.973 1.946 1.00 0.00 H new ATOM 91 N TRP A 6 13.846 1.430 -1.849 1.00 0.00 N ATOM 92 CA TRP A 6 13.069 1.648 -3.058 1.00 0.00 C ATOM 93 C TRP A 6 12.546 0.339 -3.644 1.00 0.00 C ATOM 94 O TRP A 6 11.389 0.253 -4.059 1.00 0.00 O ATOM 95 CB TRP A 6 13.922 2.385 -4.094 1.00 0.00 C ATOM 96 CG TRP A 6 13.195 2.685 -5.372 1.00 0.00 C ATOM 97 CD1 TRP A 6 13.256 1.974 -6.536 1.00 0.00 C ATOM 98 CD2 TRP A 6 12.293 3.771 -5.613 1.00 0.00 C ATOM 99 NE1 TRP A 6 12.452 2.553 -7.485 1.00 0.00 N ATOM 100 CE2 TRP A 6 11.851 3.657 -6.944 1.00 0.00 C ATOM 101 CE3 TRP A 6 11.818 4.829 -4.836 1.00 0.00 C ATOM 102 CZ2 TRP A 6 10.958 4.561 -7.513 1.00 0.00 C ATOM 103 CZ3 TRP A 6 10.932 5.725 -5.402 1.00 0.00 C ATOM 104 CH2 TRP A 6 10.511 5.586 -6.729 1.00 0.00 C ATOM 0 H TRP A 6 14.734 0.951 -1.997 1.00 0.00 H new ATOM 0 HA TRP A 6 12.204 2.256 -2.794 1.00 0.00 H new ATOM 0 HB2 TRP A 6 14.277 3.320 -3.660 1.00 0.00 H new ATOM 0 HB3 TRP A 6 14.803 1.784 -4.320 1.00 0.00 H new ATOM 0 HD1 TRP A 6 13.851 1.085 -6.688 1.00 0.00 H new ATOM 0 HE1 TRP A 6 12.323 2.215 -8.439 1.00 0.00 H new ATOM 0 HE3 TRP A 6 12.137 4.945 -3.811 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 10.631 4.456 -8.537 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 10.558 6.547 -4.810 1.00 0.00 H new ATOM 0 HH2 TRP A 6 9.818 6.304 -7.142 1.00 0.00 H new ATOM 115 N LYS A 7 13.388 -0.689 -3.648 1.00 0.00 N ATOM 116 CA LYS A 7 13.110 -1.890 -4.428 1.00 0.00 C ATOM 117 C LYS A 7 12.085 -2.799 -3.749 1.00 0.00 C ATOM 118 O LYS A 7 11.723 -3.843 -4.290 1.00 0.00 O ATOM 119 CB LYS A 7 14.406 -2.660 -4.695 1.00 0.00 C ATOM 120 CG LYS A 7 14.322 -3.599 -5.891 1.00 0.00 C ATOM 121 CD LYS A 7 14.141 -2.825 -7.190 1.00 0.00 C ATOM 122 CE LYS A 7 13.987 -3.750 -8.388 1.00 0.00 C ATOM 123 NZ LYS A 7 15.171 -4.627 -8.579 1.00 0.00 N ATOM 0 H LYS A 7 14.263 -0.715 -3.124 1.00 0.00 H new ATOM 0 HA LYS A 7 12.678 -1.567 -5.375 1.00 0.00 H new ATOM 0 HB2 LYS A 7 15.215 -1.948 -4.859 1.00 0.00 H new ATOM 0 HB3 LYS A 7 14.665 -3.238 -3.808 1.00 0.00 H new ATOM 0 HG2 LYS A 7 15.229 -4.202 -5.947 1.00 0.00 H new ATOM 0 HG3 LYS A 7 13.489 -4.289 -5.757 1.00 0.00 H new ATOM 0 HD2 LYS A 7 13.262 -2.185 -7.111 1.00 0.00 H new ATOM 0 HD3 LYS A 7 14.999 -2.171 -7.345 1.00 0.00 H new ATOM 0 HE2 LYS A 7 13.098 -4.367 -8.256 1.00 0.00 H new ATOM 0 HE3 LYS A 7 13.830 -3.154 -9.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 15.089 -5.128 -9.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 16.035 -4.048 -8.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 15.218 -5.320 -7.805 1.00 0.00 H new ATOM 137 N VAL A 8 11.592 -2.395 -2.583 1.00 0.00 N ATOM 138 CA VAL A 8 10.565 -3.167 -1.891 1.00 0.00 C ATOM 139 C VAL A 8 9.279 -3.228 -2.707 1.00 0.00 C ATOM 140 O VAL A 8 8.446 -4.106 -2.495 1.00 0.00 O ATOM 141 CB VAL A 8 10.251 -2.616 -0.487 1.00 0.00 C ATOM 142 CG1 VAL A 8 11.318 -3.048 0.504 1.00 0.00 C ATOM 143 CG2 VAL A 8 10.122 -1.100 -0.513 1.00 0.00 C ATOM 0 H VAL A 8 11.883 -1.545 -2.100 1.00 0.00 H new ATOM 0 HA VAL A 8 10.973 -4.171 -1.775 1.00 0.00 H new ATOM 0 HB VAL A 8 9.295 -3.028 -0.166 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.081 -2.650 1.491 1.00 0.00 H new ATOM 0 HG12 VAL A 8 11.352 -4.136 0.550 1.00 0.00 H new ATOM 0 HG13 VAL A 8 12.288 -2.668 0.183 1.00 0.00 H new ATOM 0 HG21 VAL A 8 9.900 -0.736 0.490 1.00 0.00 H new ATOM 0 HG22 VAL A 8 11.058 -0.661 -0.859 1.00 0.00 H new ATOM 0 HG23 VAL A 8 9.316 -0.815 -1.189 1.00 0.00 H new ATOM 153 N ARG A 9 9.129 -2.293 -3.644 1.00 0.00 N ATOM 154 CA ARG A 9 8.003 -2.295 -4.563 1.00 0.00 C ATOM 155 C ARG A 9 8.007 -3.571 -5.407 1.00 0.00 C ATOM 156 O ARG A 9 6.956 -4.119 -5.741 1.00 0.00 O ATOM 157 CB ARG A 9 8.070 -1.068 -5.472 1.00 0.00 C ATOM 158 CG ARG A 9 6.816 -0.862 -6.295 1.00 0.00 C ATOM 159 CD ARG A 9 6.984 0.248 -7.319 1.00 0.00 C ATOM 160 NE ARG A 9 7.219 1.551 -6.699 1.00 0.00 N ATOM 161 CZ ARG A 9 7.620 2.629 -7.371 1.00 0.00 C ATOM 162 NH1 ARG A 9 7.862 2.554 -8.676 1.00 0.00 N ATOM 163 NH2 ARG A 9 7.787 3.781 -6.737 1.00 0.00 N ATOM 0 H ARG A 9 9.781 -1.521 -3.783 1.00 0.00 H new ATOM 0 HA ARG A 9 7.080 -2.261 -3.985 1.00 0.00 H new ATOM 0 HB2 ARG A 9 8.245 -0.182 -4.862 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.924 -1.167 -6.142 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.561 -1.791 -6.805 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.983 -0.622 -5.634 1.00 0.00 H new ATOM 0 HD2 ARG A 9 7.818 0.007 -7.978 1.00 0.00 H new ATOM 0 HD3 ARG A 9 6.091 0.301 -7.942 1.00 0.00 H new ATOM 0 HE ARG A 9 7.067 1.640 -5.694 1.00 0.00 H new ATOM 0 HH11 ARG A 9 7.741 1.668 -9.167 1.00 0.00 H new ATOM 0 HH12 ARG A 9 8.169 3.382 -9.186 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.608 3.842 -5.735 1.00 0.00 H new ATOM 0 HH22 ARG A 9 8.094 4.606 -7.252 1.00 0.00 H new ATOM 177 N ALA A 10 9.205 -4.041 -5.737 1.00 0.00 N ATOM 178 CA ALA A 10 9.362 -5.248 -6.533 1.00 0.00 C ATOM 179 C ALA A 10 9.396 -6.481 -5.640 1.00 0.00 C ATOM 180 O ALA A 10 9.105 -7.590 -6.083 1.00 0.00 O ATOM 181 CB ALA A 10 10.628 -5.166 -7.372 1.00 0.00 C ATOM 0 H ALA A 10 10.083 -3.601 -5.463 1.00 0.00 H new ATOM 0 HA ALA A 10 8.505 -5.333 -7.201 1.00 0.00 H new ATOM 0 HB1 ALA A 10 10.733 -6.076 -7.963 1.00 0.00 H new ATOM 0 HB2 ALA A 10 10.568 -4.306 -8.039 1.00 0.00 H new ATOM 0 HB3 ALA A 10 11.492 -5.057 -6.717 1.00 0.00 H new ATOM 187 N SER A 11 9.745 -6.279 -4.374 1.00 0.00 N ATOM 188 CA SER A 11 9.806 -7.369 -3.410 1.00 0.00 C ATOM 189 C SER A 11 8.424 -7.969 -3.180 1.00 0.00 C ATOM 190 O SER A 11 8.299 -9.132 -2.795 1.00 0.00 O ATOM 191 CB SER A 11 10.400 -6.870 -2.095 1.00 0.00 C ATOM 192 OG SER A 11 11.685 -6.307 -2.303 1.00 0.00 O ATOM 0 H SER A 11 9.991 -5.366 -3.991 1.00 0.00 H new ATOM 0 HA SER A 11 10.449 -8.152 -3.812 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.739 -6.125 -1.652 1.00 0.00 H new ATOM 0 HB3 SER A 11 10.470 -7.695 -1.386 1.00 0.00 H new ATOM 0 HG SER A 11 12.033 -5.963 -1.454 1.00 0.00 H new ATOM 198 N PHE A 12 7.387 -7.180 -3.457 1.00 0.00 N ATOM 199 CA PHE A 12 6.006 -7.638 -3.318 1.00 0.00 C ATOM 200 C PHE A 12 5.707 -8.816 -4.240 1.00 0.00 C ATOM 201 O PHE A 12 4.706 -9.499 -4.062 1.00 0.00 O ATOM 202 CB PHE A 12 5.017 -6.514 -3.630 1.00 0.00 C ATOM 203 CG PHE A 12 4.884 -5.474 -2.553 1.00 0.00 C ATOM 204 CD1 PHE A 12 5.412 -4.206 -2.725 1.00 0.00 C ATOM 205 CD2 PHE A 12 4.215 -5.762 -1.374 1.00 0.00 C ATOM 206 CE1 PHE A 12 5.277 -3.243 -1.742 1.00 0.00 C ATOM 207 CE2 PHE A 12 4.079 -4.804 -0.387 1.00 0.00 C ATOM 208 CZ PHE A 12 4.610 -3.543 -0.572 1.00 0.00 C ATOM 0 H PHE A 12 7.478 -6.217 -3.780 1.00 0.00 H new ATOM 0 HA PHE A 12 5.889 -7.955 -2.282 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.326 -6.023 -4.553 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.036 -6.953 -3.815 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.936 -3.966 -3.638 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.795 -6.746 -1.225 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.693 -2.257 -1.890 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.558 -5.042 0.528 1.00 0.00 H new ATOM 0 HZ PHE A 12 4.503 -2.793 0.198 1.00 0.00 H new ATOM 218 N PHE A 13 6.557 -9.039 -5.234 1.00 0.00 N ATOM 219 CA PHE A 13 6.349 -10.130 -6.178 1.00 0.00 C ATOM 220 C PHE A 13 6.823 -11.463 -5.603 1.00 0.00 C ATOM 221 O PHE A 13 6.070 -12.438 -5.578 1.00 0.00 O ATOM 222 CB PHE A 13 7.049 -9.837 -7.506 1.00 0.00 C ATOM 223 CG PHE A 13 6.374 -8.769 -8.317 1.00 0.00 C ATOM 224 CD1 PHE A 13 5.379 -9.099 -9.224 1.00 0.00 C ATOM 225 CD2 PHE A 13 6.730 -7.438 -8.172 1.00 0.00 C ATOM 226 CE1 PHE A 13 4.754 -8.119 -9.971 1.00 0.00 C ATOM 227 CE2 PHE A 13 6.107 -6.455 -8.916 1.00 0.00 C ATOM 228 CZ PHE A 13 5.118 -6.795 -9.817 1.00 0.00 C ATOM 0 H PHE A 13 7.394 -8.482 -5.407 1.00 0.00 H new ATOM 0 HA PHE A 13 5.277 -10.209 -6.361 1.00 0.00 H new ATOM 0 HB2 PHE A 13 8.077 -9.535 -7.307 1.00 0.00 H new ATOM 0 HB3 PHE A 13 7.094 -10.754 -8.094 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.090 -10.132 -9.348 1.00 0.00 H new ATOM 0 HD2 PHE A 13 7.504 -7.166 -7.469 1.00 0.00 H new ATOM 0 HE1 PHE A 13 3.981 -8.388 -10.675 1.00 0.00 H new ATOM 0 HE2 PHE A 13 6.393 -5.421 -8.793 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.630 -6.028 -10.400 1.00 0.00 H new ATOM 238 N LYS A 14 8.062 -11.512 -5.130 1.00 0.00 N ATOM 239 CA LYS A 14 8.594 -12.747 -4.558 1.00 0.00 C ATOM 240 C LYS A 14 7.984 -13.009 -3.182 1.00 0.00 C ATOM 241 O LYS A 14 7.783 -14.160 -2.787 1.00 0.00 O ATOM 242 CB LYS A 14 10.126 -12.715 -4.466 1.00 0.00 C ATOM 243 CG LYS A 14 10.685 -11.606 -3.586 1.00 0.00 C ATOM 244 CD LYS A 14 12.174 -11.800 -3.313 1.00 0.00 C ATOM 245 CE LYS A 14 13.009 -11.735 -4.585 1.00 0.00 C ATOM 246 NZ LYS A 14 12.986 -10.383 -5.199 1.00 0.00 N ATOM 0 H LYS A 14 8.711 -10.725 -5.129 1.00 0.00 H new ATOM 0 HA LYS A 14 8.318 -13.563 -5.226 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.474 -13.675 -4.084 1.00 0.00 H new ATOM 0 HB3 LYS A 14 10.535 -12.605 -5.470 1.00 0.00 H new ATOM 0 HG2 LYS A 14 10.526 -10.642 -4.070 1.00 0.00 H new ATOM 0 HG3 LYS A 14 10.142 -11.582 -2.641 1.00 0.00 H new ATOM 0 HD2 LYS A 14 12.516 -11.034 -2.617 1.00 0.00 H new ATOM 0 HD3 LYS A 14 12.329 -12.764 -2.828 1.00 0.00 H new ATOM 0 HE2 LYS A 14 14.038 -12.012 -4.357 1.00 0.00 H new ATOM 0 HE3 LYS A 14 12.634 -12.465 -5.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 13.670 -10.345 -5.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 12.033 -10.183 -5.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 13.239 -9.672 -4.483 1.00 0.00 H new ATOM 260 N GLU A 15 7.674 -11.936 -2.466 1.00 0.00 N ATOM 261 CA GLU A 15 7.075 -12.046 -1.144 1.00 0.00 C ATOM 262 C GLU A 15 5.551 -12.058 -1.230 1.00 0.00 C ATOM 263 O GLU A 15 4.859 -11.972 -0.215 1.00 0.00 O ATOM 264 CB GLU A 15 7.543 -10.900 -0.251 1.00 0.00 C ATOM 265 CG GLU A 15 9.042 -10.901 -0.005 1.00 0.00 C ATOM 266 CD GLU A 15 9.488 -9.802 0.935 1.00 0.00 C ATOM 267 OE1 GLU A 15 10.015 -8.776 0.454 1.00 0.00 O ATOM 268 OE2 GLU A 15 9.331 -9.964 2.160 1.00 0.00 O ATOM 0 H GLU A 15 7.828 -10.978 -2.780 1.00 0.00 H new ATOM 0 HA GLU A 15 7.398 -12.990 -0.706 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.258 -9.953 -0.709 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.025 -10.960 0.706 1.00 0.00 H new ATOM 0 HG2 GLU A 15 9.336 -11.866 0.408 1.00 0.00 H new ATOM 0 HG3 GLU A 15 9.561 -10.790 -0.957 1.00 0.00 H new ATOM 275 N ALA A 16 5.034 -12.174 -2.448 1.00 0.00 N ATOM 276 CA ALA A 16 3.591 -12.232 -2.666 1.00 0.00 C ATOM 277 C ALA A 16 3.015 -13.539 -2.139 1.00 0.00 C ATOM 278 O ALA A 16 1.821 -13.639 -1.870 1.00 0.00 O ATOM 279 CB ALA A 16 3.256 -12.066 -4.140 1.00 0.00 C ATOM 0 H ALA A 16 5.592 -12.230 -3.300 1.00 0.00 H new ATOM 0 HA ALA A 16 3.139 -11.407 -2.115 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.175 -12.113 -4.275 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.624 -11.102 -4.490 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.728 -12.864 -4.713 1.00 0.00 H new ATOM 285 N ALA A 17 3.872 -14.538 -1.987 1.00 0.00 N ATOM 286 CA ALA A 17 3.460 -15.819 -1.433 1.00 0.00 C ATOM 287 C ALA A 17 3.132 -15.685 0.052 1.00 0.00 C ATOM 288 O ALA A 17 2.561 -16.592 0.660 1.00 0.00 O ATOM 289 CB ALA A 17 4.546 -16.860 -1.654 1.00 0.00 C ATOM 0 H ALA A 17 4.859 -14.486 -2.240 1.00 0.00 H new ATOM 0 HA ALA A 17 2.557 -16.146 -1.948 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.226 -17.814 -1.235 1.00 0.00 H new ATOM 0 HB2 ALA A 17 4.727 -16.975 -2.723 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.464 -16.538 -1.163 1.00 0.00 H new ATOM 295 N ALA A 18 3.491 -14.543 0.628 1.00 0.00 N ATOM 296 CA ALA A 18 3.193 -14.252 2.023 1.00 0.00 C ATOM 297 C ALA A 18 1.928 -13.411 2.137 1.00 0.00 C ATOM 298 O ALA A 18 1.571 -12.941 3.216 1.00 0.00 O ATOM 299 CB ALA A 18 4.367 -13.543 2.680 1.00 0.00 C ATOM 0 H ALA A 18 3.993 -13.799 0.144 1.00 0.00 H new ATOM 0 HA ALA A 18 3.024 -15.195 2.543 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.128 -13.333 3.722 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.250 -14.180 2.632 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.566 -12.607 2.157 1.00 0.00 H new ATOM 305 N LYS A 19 1.239 -13.244 1.017 1.00 0.00 N ATOM 306 CA LYS A 19 0.002 -12.472 0.980 1.00 0.00 C ATOM 307 C LYS A 19 -1.190 -13.312 1.423 1.00 0.00 C ATOM 308 O LYS A 19 -2.337 -12.954 1.177 1.00 0.00 O ATOM 309 CB LYS A 19 -0.242 -11.872 -0.406 1.00 0.00 C ATOM 310 CG LYS A 19 0.662 -10.687 -0.724 1.00 0.00 C ATOM 311 CD LYS A 19 0.505 -9.574 0.304 1.00 0.00 C ATOM 312 CE LYS A 19 1.233 -8.307 -0.118 1.00 0.00 C ATOM 313 NZ LYS A 19 1.103 -7.226 0.898 1.00 0.00 N ATOM 0 H LYS A 19 1.517 -13.635 0.117 1.00 0.00 H new ATOM 0 HA LYS A 19 0.114 -11.649 1.686 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.092 -12.645 -1.159 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.282 -11.555 -0.478 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.701 -11.017 -0.749 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.425 -10.303 -1.716 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.554 -9.355 0.444 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.891 -9.911 1.266 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.288 -8.531 -0.277 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.834 -7.959 -1.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.335 -6.311 0.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.127 -7.202 1.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.756 -7.410 1.686 1.00 0.00 H new ATOM 327 N GLU A 20 -0.911 -14.449 2.043 1.00 0.00 N ATOM 328 CA GLU A 20 -1.951 -15.287 2.634 1.00 0.00 C ATOM 329 C GLU A 20 -2.780 -14.507 3.659 1.00 0.00 C ATOM 330 O GLU A 20 -3.895 -14.897 3.999 1.00 0.00 O ATOM 331 CB GLU A 20 -1.322 -16.516 3.292 1.00 0.00 C ATOM 332 CG GLU A 20 -0.171 -16.180 4.228 1.00 0.00 C ATOM 333 CD GLU A 20 0.409 -17.403 4.902 1.00 0.00 C ATOM 334 OE1 GLU A 20 1.029 -18.233 4.205 1.00 0.00 O ATOM 335 OE2 GLU A 20 0.262 -17.532 6.135 1.00 0.00 O ATOM 0 H GLU A 20 0.034 -14.817 2.152 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.620 -15.608 1.836 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.089 -17.052 3.850 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.963 -17.191 2.515 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.613 -15.674 3.665 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.519 -15.481 4.989 1.00 0.00 H new ATOM 342 N ALA A 21 -2.226 -13.404 4.148 1.00 0.00 N ATOM 343 CA ALA A 21 -2.925 -12.548 5.095 1.00 0.00 C ATOM 344 C ALA A 21 -3.722 -11.451 4.382 1.00 0.00 C ATOM 345 O ALA A 21 -4.357 -10.623 5.029 1.00 0.00 O ATOM 346 CB ALA A 21 -1.934 -11.933 6.074 1.00 0.00 C ATOM 0 H ALA A 21 -1.290 -13.081 3.902 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.635 -13.166 5.645 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.467 -11.294 6.778 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.422 -12.726 6.619 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.203 -11.338 5.526 1.00 0.00 H new ATOM 352 N ALA A 22 -3.695 -11.453 3.048 1.00 0.00 N ATOM 353 CA ALA A 22 -4.347 -10.405 2.258 1.00 0.00 C ATOM 354 C ALA A 22 -5.841 -10.326 2.539 1.00 0.00 C ATOM 355 O ALA A 22 -6.432 -9.247 2.472 1.00 0.00 O ATOM 356 CB ALA A 22 -4.111 -10.623 0.773 1.00 0.00 C ATOM 0 H ALA A 22 -3.228 -12.169 2.491 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.899 -9.457 2.556 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.604 -9.833 0.206 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.041 -10.603 0.568 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.519 -11.590 0.478 1.00 0.00 H new ATOM 362 N ALA A 23 -6.442 -11.464 2.868 1.00 0.00 N ATOM 363 CA ALA A 23 -7.867 -11.525 3.177 1.00 0.00 C ATOM 364 C ALA A 23 -8.190 -10.782 4.472 1.00 0.00 C ATOM 365 O ALA A 23 -9.354 -10.554 4.793 1.00 0.00 O ATOM 366 CB ALA A 23 -8.323 -12.970 3.267 1.00 0.00 C ATOM 0 H ALA A 23 -5.962 -12.362 2.928 1.00 0.00 H new ATOM 0 HA ALA A 23 -8.407 -11.032 2.369 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.388 -13.002 3.498 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.143 -13.468 2.314 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -7.766 -13.479 4.053 1.00 0.00 H new ATOM 372 N LYS A 24 -7.152 -10.415 5.214 1.00 0.00 N ATOM 373 CA LYS A 24 -7.313 -9.631 6.431 1.00 0.00 C ATOM 374 C LYS A 24 -7.095 -8.150 6.132 1.00 0.00 C ATOM 375 O LYS A 24 -7.041 -7.318 7.040 1.00 0.00 O ATOM 376 CB LYS A 24 -6.321 -10.099 7.498 1.00 0.00 C ATOM 377 CG LYS A 24 -6.444 -11.573 7.847 1.00 0.00 C ATOM 378 CD LYS A 24 -5.381 -11.996 8.846 1.00 0.00 C ATOM 379 CE LYS A 24 -5.482 -13.476 9.189 1.00 0.00 C ATOM 380 NZ LYS A 24 -6.776 -13.819 9.842 1.00 0.00 N ATOM 0 H LYS A 24 -6.185 -10.650 4.992 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.326 -9.773 6.807 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -5.307 -9.901 7.150 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.468 -9.508 8.402 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -7.433 -11.769 8.261 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.353 -12.172 6.941 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.393 -11.785 8.436 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.482 -11.405 9.756 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.369 -14.066 8.279 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.660 -13.750 9.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.733 -14.792 10.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.954 -13.161 10.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.546 -13.744 9.147 1.00 0.00 H new ATOM 394 N GLY A 25 -6.969 -7.835 4.848 1.00 0.00 N ATOM 395 CA GLY A 25 -6.733 -6.469 4.426 1.00 0.00 C ATOM 396 C GLY A 25 -5.257 -6.156 4.301 1.00 0.00 C ATOM 397 O GLY A 25 -4.839 -5.011 4.455 1.00 0.00 O ATOM 0 H GLY A 25 -7.027 -8.510 4.085 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -7.222 -6.297 3.467 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -7.188 -5.785 5.143 1.00 0.00 H new ATOM 401 N PHE A 26 -4.472 -7.179 3.999 1.00 0.00 N ATOM 402 CA PHE A 26 -3.022 -7.037 3.898 1.00 0.00 C ATOM 403 C PHE A 26 -2.610 -6.878 2.435 1.00 0.00 C ATOM 404 O PHE A 26 -1.425 -6.865 2.093 1.00 0.00 O ATOM 405 CB PHE A 26 -2.342 -8.249 4.549 1.00 0.00 C ATOM 406 CG PHE A 26 -0.842 -8.182 4.604 1.00 0.00 C ATOM 407 CD1 PHE A 26 -0.205 -7.219 5.368 1.00 0.00 C ATOM 408 CD2 PHE A 26 -0.072 -9.095 3.902 1.00 0.00 C ATOM 409 CE1 PHE A 26 1.175 -7.166 5.429 1.00 0.00 C ATOM 410 CE2 PHE A 26 1.308 -9.046 3.957 1.00 0.00 C ATOM 411 CZ PHE A 26 1.932 -8.080 4.723 1.00 0.00 C ATOM 0 H PHE A 26 -4.814 -8.123 3.818 1.00 0.00 H new ATOM 0 HA PHE A 26 -2.701 -6.141 4.429 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -2.723 -8.359 5.564 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -2.631 -9.146 4.001 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -0.792 -6.502 5.922 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.556 -9.854 3.305 1.00 0.00 H new ATOM 0 HE1 PHE A 26 1.661 -6.410 6.028 1.00 0.00 H new ATOM 0 HE2 PHE A 26 1.897 -9.761 3.402 1.00 0.00 H new ATOM 0 HZ PHE A 26 3.010 -8.040 4.769 1.00 0.00 H new ATOM 421 N ALA A 27 -3.618 -6.747 1.586 1.00 0.00 N ATOM 422 CA ALA A 27 -3.419 -6.507 0.157 1.00 0.00 C ATOM 423 C ALA A 27 -4.737 -6.288 -0.551 1.00 0.00 C ATOM 424 O ALA A 27 -4.807 -5.653 -1.600 1.00 0.00 O ATOM 425 CB ALA A 27 -2.649 -7.643 -0.502 1.00 0.00 C ATOM 0 H ALA A 27 -4.598 -6.803 1.864 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.823 -5.599 0.067 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -2.521 -7.428 -1.563 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.671 -7.741 -0.031 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.203 -8.574 -0.384 1.00 0.00 H new ATOM 431 N TRP A 28 -5.774 -6.823 0.035 1.00 0.00 N ATOM 432 CA TRP A 28 -7.113 -6.683 -0.496 1.00 0.00 C ATOM 433 C TRP A 28 -7.983 -5.872 0.449 1.00 0.00 C ATOM 434 O TRP A 28 -8.575 -6.414 1.384 1.00 0.00 O ATOM 435 CB TRP A 28 -7.755 -8.047 -0.705 1.00 0.00 C ATOM 436 CG TRP A 28 -7.073 -8.912 -1.720 1.00 0.00 C ATOM 437 CD1 TRP A 28 -6.511 -8.514 -2.897 1.00 0.00 C ATOM 438 CD2 TRP A 28 -6.916 -10.334 -1.657 1.00 0.00 C ATOM 439 NE1 TRP A 28 -5.995 -9.601 -3.560 1.00 0.00 N ATOM 440 CE2 TRP A 28 -6.233 -10.729 -2.821 1.00 0.00 C ATOM 441 CE3 TRP A 28 -7.281 -11.312 -0.725 1.00 0.00 C ATOM 442 CZ2 TRP A 28 -5.906 -12.058 -3.078 1.00 0.00 C ATOM 443 CZ3 TRP A 28 -6.957 -12.631 -0.982 1.00 0.00 C ATOM 444 CH2 TRP A 28 -6.276 -12.993 -2.150 1.00 0.00 C ATOM 0 H TRP A 28 -5.720 -7.369 0.895 1.00 0.00 H new ATOM 0 HA TRP A 28 -7.035 -6.167 -1.453 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -7.773 -8.575 0.249 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -8.792 -7.903 -1.009 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -6.477 -7.496 -3.255 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.512 -9.572 -4.458 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -7.806 -11.041 0.179 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -5.379 -12.341 -3.977 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -7.234 -13.395 -0.270 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -6.038 -14.032 -2.322 1.00 0.00 H new ATOM 455 N ASN A 29 -8.045 -4.578 0.212 1.00 0.00 N ATOM 456 CA ASN A 29 -8.910 -3.705 0.992 1.00 0.00 C ATOM 457 C ASN A 29 -10.053 -3.217 0.124 1.00 0.00 C ATOM 458 O ASN A 29 -9.830 -2.598 -0.917 1.00 0.00 O ATOM 459 CB ASN A 29 -8.145 -2.500 1.556 1.00 0.00 C ATOM 460 CG ASN A 29 -6.982 -2.899 2.441 1.00 0.00 C ATOM 461 OD1 ASN A 29 -7.125 -3.028 3.657 1.00 0.00 O ATOM 462 ND2 ASN A 29 -5.819 -3.095 1.842 1.00 0.00 N ATOM 0 H ASN A 29 -7.508 -4.104 -0.514 1.00 0.00 H new ATOM 0 HA ASN A 29 -9.295 -4.281 1.834 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.774 -1.893 0.730 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -8.832 -1.876 2.127 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.002 -3.363 2.390 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.740 -2.978 0.832 1.00 0.00 H new ATOM 469 N VAL A 30 -11.273 -3.489 0.551 1.00 0.00 N ATOM 470 CA VAL A 30 -12.440 -3.050 -0.182 1.00 0.00 C ATOM 471 C VAL A 30 -12.812 -1.662 0.293 1.00 0.00 C ATOM 472 O VAL A 30 -13.446 -1.500 1.335 1.00 0.00 O ATOM 473 CB VAL A 30 -13.645 -3.985 0.029 1.00 0.00 C ATOM 474 CG1 VAL A 30 -14.738 -3.692 -0.987 1.00 0.00 C ATOM 475 CG2 VAL A 30 -13.223 -5.442 -0.031 1.00 0.00 C ATOM 0 H VAL A 30 -11.478 -4.012 1.402 1.00 0.00 H new ATOM 0 HA VAL A 30 -12.194 -3.057 -1.244 1.00 0.00 H new ATOM 0 HB VAL A 30 -14.048 -3.797 1.024 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -15.580 -4.364 -0.820 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -15.070 -2.660 -0.877 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -14.348 -3.842 -1.994 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -14.094 -6.080 0.121 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -12.784 -5.654 -1.006 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.488 -5.640 0.749 1.00 0.00 H new ATOM 485 N CYS A 31 -12.392 -0.671 -0.457 1.00 0.00 N ATOM 486 CA CYS A 31 -12.610 0.708 -0.076 1.00 0.00 C ATOM 487 C CYS A 31 -13.727 1.340 -0.888 1.00 0.00 C ATOM 488 O CYS A 31 -13.704 1.337 -2.120 1.00 0.00 O ATOM 489 CB CYS A 31 -11.316 1.504 -0.220 1.00 0.00 C ATOM 490 SG CYS A 31 -10.453 1.232 -1.784 1.00 0.00 S ATOM 0 H CYS A 31 -11.895 -0.793 -1.339 1.00 0.00 H new ATOM 0 HA CYS A 31 -12.918 0.726 0.969 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -11.542 2.566 -0.122 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -10.648 1.243 0.601 1.00 0.00 H new ATOM 0 HG CYS A 31 -11.321 1.129 -2.746 1.00 0.00 H new ATOM 496 N VAL A 32 -14.706 1.870 -0.177 1.00 0.00 N ATOM 497 CA VAL A 32 -15.836 2.552 -0.783 1.00 0.00 C ATOM 498 C VAL A 32 -16.061 3.870 -0.064 1.00 0.00 C ATOM 499 O VAL A 32 -15.320 4.203 0.855 1.00 0.00 O ATOM 500 CB VAL A 32 -17.119 1.697 -0.721 1.00 0.00 C ATOM 501 CG1 VAL A 32 -16.994 0.484 -1.628 1.00 0.00 C ATOM 502 CG2 VAL A 32 -17.410 1.263 0.710 1.00 0.00 C ATOM 0 H VAL A 32 -14.740 1.839 0.842 1.00 0.00 H new ATOM 0 HA VAL A 32 -15.608 2.728 -1.834 1.00 0.00 H new ATOM 0 HB VAL A 32 -17.952 2.307 -1.070 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -17.908 -0.108 -1.572 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -16.837 0.813 -2.655 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -16.148 -0.124 -1.308 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -18.319 0.661 0.730 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -16.575 0.672 1.088 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -17.544 2.144 1.337 1.00 0.00 H new ATOM 512 N TYR A 33 -17.062 4.621 -0.471 1.00 0.00 N ATOM 513 CA TYR A 33 -17.306 5.920 0.126 1.00 0.00 C ATOM 514 C TYR A 33 -18.609 5.926 0.909 1.00 0.00 C ATOM 515 O TYR A 33 -19.689 6.125 0.347 1.00 0.00 O ATOM 516 CB TYR A 33 -17.323 7.005 -0.950 1.00 0.00 C ATOM 517 CG TYR A 33 -16.052 7.055 -1.766 1.00 0.00 C ATOM 518 CD1 TYR A 33 -14.869 7.528 -1.215 1.00 0.00 C ATOM 519 CD2 TYR A 33 -16.035 6.626 -3.086 1.00 0.00 C ATOM 520 CE1 TYR A 33 -13.704 7.570 -1.956 1.00 0.00 C ATOM 521 CE2 TYR A 33 -14.876 6.665 -3.834 1.00 0.00 C ATOM 522 CZ TYR A 33 -13.713 7.139 -3.265 1.00 0.00 C ATOM 523 OH TYR A 33 -12.556 7.179 -4.006 1.00 0.00 O ATOM 0 H TYR A 33 -17.717 4.358 -1.208 1.00 0.00 H new ATOM 0 HA TYR A 33 -16.494 6.131 0.822 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -18.168 6.833 -1.616 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -17.482 7.974 -0.477 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -14.859 7.869 -0.190 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -16.944 6.255 -3.535 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -12.791 7.939 -1.512 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -14.880 6.326 -4.859 1.00 0.00 H new ATOM 0 HH TYR A 33 -12.733 6.839 -4.908 1.00 0.00 H new ATOM 533 N ARG A 34 -18.501 5.699 2.208 1.00 0.00 N ATOM 534 CA ARG A 34 -19.652 5.756 3.090 1.00 0.00 C ATOM 535 C ARG A 34 -19.726 7.131 3.734 1.00 0.00 C ATOM 536 O ARG A 34 -18.732 7.617 4.262 1.00 0.00 O ATOM 537 CB ARG A 34 -19.592 4.658 4.158 1.00 0.00 C ATOM 538 CG ARG A 34 -19.975 3.284 3.632 1.00 0.00 C ATOM 539 CD ARG A 34 -20.039 2.253 4.749 1.00 0.00 C ATOM 540 NE ARG A 34 -20.965 2.649 5.810 1.00 0.00 N ATOM 541 CZ ARG A 34 -21.644 1.794 6.575 1.00 0.00 C ATOM 542 NH1 ARG A 34 -21.539 0.485 6.378 1.00 0.00 N ATOM 543 NH2 ARG A 34 -22.431 2.253 7.537 1.00 0.00 N ATOM 0 H ARG A 34 -17.623 5.473 2.675 1.00 0.00 H new ATOM 0 HA ARG A 34 -20.553 5.585 2.501 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -18.583 4.614 4.567 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -20.258 4.923 4.979 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -20.943 3.342 3.134 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -19.250 2.965 2.883 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -20.349 1.292 4.338 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -19.044 2.113 5.170 1.00 0.00 H new ATOM 0 HE ARG A 34 -21.100 3.646 5.976 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -20.936 0.128 5.637 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -22.062 -0.163 6.967 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -22.516 3.258 7.690 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -22.952 1.602 8.124 1.00 0.00 H new ATOM 557 N ASN A 35 -20.902 7.757 3.637 1.00 0.00 N ATOM 558 CA ASN A 35 -21.156 9.127 4.122 1.00 0.00 C ATOM 559 C ASN A 35 -20.102 10.126 3.622 1.00 0.00 C ATOM 560 O ASN A 35 -19.938 11.206 4.187 1.00 0.00 O ATOM 561 CB ASN A 35 -21.293 9.190 5.665 1.00 0.00 C ATOM 562 CG ASN A 35 -19.978 9.095 6.427 1.00 0.00 C ATOM 563 OD1 ASN A 35 -19.303 10.100 6.661 1.00 0.00 O ATOM 564 ND2 ASN A 35 -19.622 7.893 6.852 1.00 0.00 N ATOM 0 H ASN A 35 -21.722 7.323 3.213 1.00 0.00 H new ATOM 0 HA ASN A 35 -22.115 9.423 3.697 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -21.786 10.124 5.934 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -21.945 8.380 5.991 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -18.765 7.776 7.392 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -20.205 7.084 6.640 1.00 0.00 H new ATOM 571 N GLY A 36 -19.412 9.774 2.541 1.00 0.00 N ATOM 572 CA GLY A 36 -18.417 10.663 1.971 1.00 0.00 C ATOM 573 C GLY A 36 -16.996 10.271 2.335 1.00 0.00 C ATOM 574 O GLY A 36 -16.038 10.778 1.750 1.00 0.00 O ATOM 0 H GLY A 36 -19.525 8.887 2.049 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -18.520 10.668 0.886 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -18.607 11.680 2.314 1.00 0.00 H new ATOM 578 N VAL A 37 -16.854 9.361 3.289 1.00 0.00 N ATOM 579 CA VAL A 37 -15.538 8.940 3.751 1.00 0.00 C ATOM 580 C VAL A 37 -15.143 7.634 3.093 1.00 0.00 C ATOM 581 O VAL A 37 -15.960 6.721 2.954 1.00 0.00 O ATOM 582 CB VAL A 37 -15.504 8.756 5.284 1.00 0.00 C ATOM 583 CG1 VAL A 37 -14.085 8.504 5.775 1.00 0.00 C ATOM 584 CG2 VAL A 37 -16.108 9.960 5.985 1.00 0.00 C ATOM 0 H VAL A 37 -17.634 8.900 3.758 1.00 0.00 H new ATOM 0 HA VAL A 37 -14.834 9.726 3.477 1.00 0.00 H new ATOM 0 HB VAL A 37 -16.105 7.880 5.529 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -14.092 8.378 6.858 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -13.693 7.601 5.307 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -13.453 9.352 5.512 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -16.073 9.808 7.064 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -15.541 10.854 5.726 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -17.144 10.083 5.669 1.00 0.00 H new ATOM 594 N ARG A 38 -13.893 7.554 2.679 1.00 0.00 N ATOM 595 CA ARG A 38 -13.382 6.352 2.060 1.00 0.00 C ATOM 596 C ARG A 38 -13.127 5.294 3.126 1.00 0.00 C ATOM 597 O ARG A 38 -12.219 5.420 3.952 1.00 0.00 O ATOM 598 CB ARG A 38 -12.114 6.667 1.275 1.00 0.00 C ATOM 599 CG ARG A 38 -11.556 5.475 0.517 1.00 0.00 C ATOM 600 CD ARG A 38 -10.403 5.879 -0.384 1.00 0.00 C ATOM 601 NE ARG A 38 -9.867 4.739 -1.123 1.00 0.00 N ATOM 602 CZ ARG A 38 -8.574 4.565 -1.393 1.00 0.00 C ATOM 603 NH1 ARG A 38 -7.682 5.474 -1.010 1.00 0.00 N ATOM 604 NH2 ARG A 38 -8.173 3.485 -2.054 1.00 0.00 N ATOM 0 H ARG A 38 -13.214 8.310 2.762 1.00 0.00 H new ATOM 0 HA ARG A 38 -14.119 5.959 1.360 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.324 7.470 0.569 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -11.354 7.038 1.962 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -11.218 4.718 1.225 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -12.346 5.021 -0.082 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -10.740 6.641 -1.086 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -9.612 6.327 0.217 1.00 0.00 H new ATOM 0 HE ARG A 38 -10.524 4.032 -1.453 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -7.987 6.308 -0.508 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.693 5.337 -1.218 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -8.855 2.789 -2.355 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.183 3.352 -2.261 1.00 0.00 H new ATOM 618 N VAL A 39 -13.951 4.267 3.104 1.00 0.00 N ATOM 619 CA VAL A 39 -13.930 3.227 4.110 1.00 0.00 C ATOM 620 C VAL A 39 -13.483 1.908 3.496 1.00 0.00 C ATOM 621 O VAL A 39 -13.916 1.545 2.404 1.00 0.00 O ATOM 622 CB VAL A 39 -15.324 3.084 4.752 1.00 0.00 C ATOM 623 CG1 VAL A 39 -16.338 2.610 3.736 1.00 0.00 C ATOM 624 CG2 VAL A 39 -15.298 2.162 5.958 1.00 0.00 C ATOM 0 H VAL A 39 -14.659 4.130 2.382 1.00 0.00 H new ATOM 0 HA VAL A 39 -13.217 3.501 4.888 1.00 0.00 H new ATOM 0 HB VAL A 39 -15.623 4.072 5.103 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -17.314 2.517 4.212 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -16.400 3.330 2.920 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -16.032 1.641 3.342 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -16.300 2.088 6.381 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -14.960 1.172 5.652 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -14.616 2.563 6.708 1.00 0.00 H new ATOM 634 N CYS A 40 -12.600 1.209 4.180 1.00 0.00 N ATOM 635 CA CYS A 40 -12.064 -0.031 3.663 1.00 0.00 C ATOM 636 C CYS A 40 -12.316 -1.184 4.623 1.00 0.00 C ATOM 637 O CYS A 40 -12.325 -1.007 5.844 1.00 0.00 O ATOM 638 CB CYS A 40 -10.569 0.121 3.387 1.00 0.00 C ATOM 639 SG CYS A 40 -9.627 0.789 4.777 1.00 0.00 S ATOM 0 H CYS A 40 -12.239 1.479 5.095 1.00 0.00 H new ATOM 0 HA CYS A 40 -12.576 -0.261 2.728 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -10.159 -0.853 3.119 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -10.434 0.773 2.524 1.00 0.00 H new ATOM 0 HG CYS A 40 -8.372 0.878 4.448 1.00 0.00 H new ATOM 645 N HIS A 41 -12.553 -2.356 4.058 1.00 0.00 N ATOM 646 CA HIS A 41 -12.716 -3.570 4.838 1.00 0.00 C ATOM 647 C HIS A 41 -12.006 -4.721 4.161 1.00 0.00 C ATOM 648 O HIS A 41 -11.616 -4.616 2.998 1.00 0.00 O ATOM 649 CB HIS A 41 -14.193 -3.926 5.056 1.00 0.00 C ATOM 650 CG HIS A 41 -15.017 -4.033 3.805 1.00 0.00 C ATOM 651 ND1 HIS A 41 -15.392 -5.239 3.254 1.00 0.00 N ATOM 652 CD2 HIS A 41 -15.579 -3.077 3.026 1.00 0.00 C ATOM 653 CE1 HIS A 41 -16.149 -5.020 2.196 1.00 0.00 C ATOM 654 NE2 HIS A 41 -16.282 -3.716 2.033 1.00 0.00 N ATOM 0 H HIS A 41 -12.637 -2.492 3.051 1.00 0.00 H new ATOM 0 HA HIS A 41 -12.274 -3.388 5.817 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -14.246 -4.875 5.589 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -14.640 -3.171 5.703 1.00 0.00 H new ATOM 0 HD1 HIS A 41 -15.126 -6.158 3.609 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -15.491 -2.009 3.161 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -16.587 -5.781 1.567 1.00 0.00 H new ATOM 663 N ARG A 42 -11.837 -5.806 4.893 1.00 0.00 N ATOM 664 CA ARG A 42 -11.190 -6.995 4.363 1.00 0.00 C ATOM 665 C ARG A 42 -11.996 -7.558 3.196 1.00 0.00 C ATOM 666 O ARG A 42 -13.228 -7.459 3.173 1.00 0.00 O ATOM 667 CB ARG A 42 -11.036 -8.049 5.460 1.00 0.00 C ATOM 668 CG ARG A 42 -12.355 -8.623 5.951 1.00 0.00 C ATOM 669 CD ARG A 42 -12.140 -9.630 7.065 1.00 0.00 C ATOM 670 NE ARG A 42 -13.381 -10.298 7.449 1.00 0.00 N ATOM 671 CZ ARG A 42 -13.587 -10.864 8.636 1.00 0.00 C ATOM 672 NH1 ARG A 42 -12.650 -10.805 9.576 1.00 0.00 N ATOM 673 NH2 ARG A 42 -14.734 -11.481 8.890 1.00 0.00 N ATOM 0 H ARG A 42 -12.141 -5.890 5.863 1.00 0.00 H new ATOM 0 HA ARG A 42 -10.198 -6.722 4.002 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -10.414 -8.862 5.085 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -10.507 -7.606 6.304 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -12.995 -7.816 6.307 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -12.877 -9.101 5.122 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -11.412 -10.375 6.744 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -11.717 -9.125 7.933 1.00 0.00 H new ATOM 0 HE ARG A 42 -14.137 -10.333 6.765 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -11.770 -10.325 9.389 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -12.811 -11.240 10.485 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -15.460 -11.522 8.175 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -14.889 -11.914 9.800 1.00 0.00 H new ATOM 687 N ARG A 43 -11.303 -8.117 2.220 1.00 0.00 N ATOM 688 CA ARG A 43 -11.957 -8.667 1.048 1.00 0.00 C ATOM 689 C ARG A 43 -12.073 -10.180 1.149 1.00 0.00 C ATOM 690 O ARG A 43 -11.180 -10.854 1.665 1.00 0.00 O ATOM 691 CB ARG A 43 -11.186 -8.295 -0.218 1.00 0.00 C ATOM 692 CG ARG A 43 -11.875 -8.730 -1.499 1.00 0.00 C ATOM 693 CD ARG A 43 -11.070 -8.349 -2.729 1.00 0.00 C ATOM 694 NE ARG A 43 -11.655 -8.897 -3.951 1.00 0.00 N ATOM 695 CZ ARG A 43 -11.028 -8.934 -5.127 1.00 0.00 C ATOM 696 NH1 ARG A 43 -9.822 -8.393 -5.257 1.00 0.00 N ATOM 697 NH2 ARG A 43 -11.618 -9.489 -6.179 1.00 0.00 N ATOM 0 H ARG A 43 -10.287 -8.202 2.217 1.00 0.00 H new ATOM 0 HA ARG A 43 -12.960 -8.242 0.995 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -11.042 -7.215 -0.241 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -10.195 -8.748 -0.176 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -12.025 -9.810 -1.483 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -12.862 -8.272 -1.554 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -11.017 -7.263 -2.807 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -10.048 -8.711 -2.621 1.00 0.00 H new ATOM 0 HE ARG A 43 -12.601 -9.274 -3.901 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -9.374 -7.948 -4.456 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -9.344 -8.423 -6.158 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -12.552 -9.888 -6.088 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -11.137 -9.516 -7.078 1.00 0.00 H new ATOM 711 N ALA A 44 -13.179 -10.699 0.653 1.00 0.00 N ATOM 712 CA ALA A 44 -13.395 -12.132 0.578 1.00 0.00 C ATOM 713 C ALA A 44 -13.646 -12.531 -0.868 1.00 0.00 C ATOM 714 O ALA A 44 -14.717 -12.264 -1.417 1.00 0.00 O ATOM 715 CB ALA A 44 -14.563 -12.546 1.459 1.00 0.00 C ATOM 0 H ALA A 44 -13.952 -10.141 0.291 1.00 0.00 H new ATOM 0 HA ALA A 44 -12.505 -12.646 0.941 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -14.708 -13.624 1.388 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -14.352 -12.275 2.494 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -15.467 -12.036 1.128 1.00 0.00 H new ATOM 721 N ASN A 45 -12.649 -13.137 -1.488 1.00 0.00 N ATOM 722 CA ASN A 45 -12.738 -13.512 -2.891 1.00 0.00 C ATOM 723 C ASN A 45 -12.244 -14.937 -3.084 1.00 0.00 C ATOM 724 O ASN A 45 -11.134 -15.254 -2.610 1.00 0.00 O ATOM 725 CB ASN A 45 -11.945 -12.536 -3.775 1.00 0.00 C ATOM 726 CG ASN A 45 -10.449 -12.554 -3.514 1.00 0.00 C ATOM 727 OD1 ASN A 45 -9.696 -13.254 -4.189 1.00 0.00 O ATOM 728 ND2 ASN A 45 -10.010 -11.782 -2.534 1.00 0.00 N ATOM 729 OXT ASN A 45 -12.974 -15.737 -3.701 1.00 0.00 O ATOM 0 H ASN A 45 -11.765 -13.381 -1.042 1.00 0.00 H new ATOM 0 HA ASN A 45 -13.783 -13.460 -3.195 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -12.125 -12.780 -4.822 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -12.321 -11.526 -3.613 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.014 -11.753 -2.315 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -10.667 -11.216 -1.997 1.00 0.00 H new TER 736 ASN A 45