USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 284 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -171:sc= 0.981 (180deg=0.923) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.0883 X(o=-0.088,f=-0.088) USER MOD Single : A 8 HIS : no HE2:sc= 0.075 K(o=0.075,f=-0.51) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.0321 X(o=-0.032,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.0469 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0.834 K(o=0.83,f=0) USER MOD Single : A 28 ASN : amide:sc= 0.723 K(o=0.72,f=-0.14) USER MOD Single : A 32 ASN : amide:sc= 0.803 K(o=0.8,f=-0.2) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= 0.416 K(o=0.42,f=-2.4!) USER MOD Single : A 42 ASN : amide:sc= -0.385 K(o=-0.39,f=-4!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 17.500 -0.332 1.487 0.01 0.01 N ATOM 2 CA LYS A 1 17.054 0.026 2.867 1.00 0.00 C ATOM 3 C LYS A 1 16.579 -1.214 3.650 1.00 0.00 C ATOM 4 O LYS A 1 17.326 -1.705 4.486 1.00 0.00 O ATOM 5 CB LYS A 1 16.055 1.211 2.864 1.00 0.00 C ATOM 6 CG LYS A 1 15.982 1.886 4.232 1.00 0.00 C ATOM 7 CD LYS A 1 15.023 3.085 4.209 1.00 0.00 C ATOM 8 CE LYS A 1 14.919 3.681 5.609 1.00 0.00 C ATOM 9 NZ LYS A 1 13.925 4.803 5.656 1.00 0.00 N ATOM 0 H1 LYS A 1 17.813 0.526 0.990 0.01 0.01 H new ATOM 0 H2 LYS A 1 18.289 -1.007 1.541 0.01 0.01 H new ATOM 0 H3 LYS A 1 16.709 -0.764 0.968 0.01 0.01 H new ATOM 0 HA LYS A 1 17.918 0.395 3.419 1.00 0.00 H new ATOM 0 HB2 LYS A 1 16.357 1.941 2.113 1.00 0.00 H new ATOM 0 HB3 LYS A 1 15.065 0.853 2.581 1.00 0.00 H new ATOM 0 HG2 LYS A 1 15.649 1.165 4.979 1.00 0.00 H new ATOM 0 HG3 LYS A 1 16.976 2.218 4.530 1.00 0.00 H new ATOM 0 HD2 LYS A 1 15.382 3.838 3.508 1.00 0.00 H new ATOM 0 HD3 LYS A 1 14.039 2.770 3.862 1.00 0.00 H new ATOM 0 HE2 LYS A 1 14.626 2.904 6.315 1.00 0.00 H new ATOM 0 HE3 LYS A 1 15.897 4.046 5.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 13.988 5.284 6.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 14.131 5.482 4.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 12.966 4.422 5.529 1.00 0.00 H new ATOM 25 N TYR A 2 15.350 -1.714 3.395 1.00 0.00 N ATOM 26 CA TYR A 2 14.721 -2.843 4.132 1.00 0.00 C ATOM 27 C TYR A 2 14.120 -3.957 3.229 1.00 0.00 C ATOM 28 O TYR A 2 13.288 -4.746 3.698 1.00 0.00 O ATOM 29 CB TYR A 2 13.745 -2.293 5.191 1.00 0.00 C ATOM 30 CG TYR A 2 12.519 -1.552 4.663 1.00 0.00 C ATOM 31 CD1 TYR A 2 11.357 -2.263 4.303 1.00 0.00 C ATOM 32 CD2 TYR A 2 12.544 -0.150 4.579 1.00 0.00 C ATOM 33 CE1 TYR A 2 10.229 -1.560 3.819 1.00 0.00 C ATOM 34 CE2 TYR A 2 11.442 0.557 4.082 1.00 0.00 C ATOM 35 CZ TYR A 2 10.275 -0.150 3.689 1.00 0.00 C ATOM 36 OH TYR A 2 9.188 0.539 3.238 1.00 0.00 O ATOM 0 H TYR A 2 14.752 -1.340 2.658 1.00 0.00 H new ATOM 0 HA TYR A 2 15.518 -3.376 4.651 1.00 0.00 H new ATOM 0 HB2 TYR A 2 13.403 -3.126 5.806 1.00 0.00 H new ATOM 0 HB3 TYR A 2 14.296 -1.619 5.846 1.00 0.00 H new ATOM 0 HD1 TYR A 2 11.328 -3.339 4.396 1.00 0.00 H new ATOM 0 HD2 TYR A 2 13.423 0.389 4.901 1.00 0.00 H new ATOM 0 HE1 TYR A 2 9.333 -2.098 3.549 1.00 0.00 H new ATOM 0 HE2 TYR A 2 11.480 1.633 3.998 1.00 0.00 H new ATOM 0 HH TYR A 2 9.395 1.497 3.212 1.00 0.00 H new ATOM 46 N TYR A 3 14.581 -4.065 1.960 1.00 0.00 N ATOM 47 CA TYR A 3 14.082 -4.967 0.909 1.00 0.00 C ATOM 48 C TYR A 3 13.584 -6.352 1.359 1.00 0.00 C ATOM 49 O TYR A 3 14.361 -7.222 1.777 1.00 0.00 O ATOM 50 CB TYR A 3 15.134 -5.124 -0.194 1.00 0.00 C ATOM 51 CG TYR A 3 14.645 -5.929 -1.385 1.00 0.00 C ATOM 52 CD1 TYR A 3 13.704 -5.368 -2.261 1.00 0.00 C ATOM 53 CD2 TYR A 3 15.138 -7.217 -1.633 1.00 0.00 C ATOM 54 CE1 TYR A 3 13.253 -6.082 -3.384 1.00 0.00 C ATOM 55 CE2 TYR A 3 14.667 -7.952 -2.739 1.00 0.00 C ATOM 56 CZ TYR A 3 13.703 -7.396 -3.612 1.00 0.00 C ATOM 57 OH TYR A 3 13.256 -8.093 -4.684 1.00 0.00 O ATOM 0 H TYR A 3 15.355 -3.489 1.629 1.00 0.00 H new ATOM 0 HA TYR A 3 13.184 -4.469 0.543 1.00 0.00 H new ATOM 0 HB2 TYR A 3 15.442 -4.136 -0.535 1.00 0.00 H new ATOM 0 HB3 TYR A 3 16.018 -5.607 0.223 1.00 0.00 H new ATOM 0 HD1 TYR A 3 13.322 -4.376 -2.070 1.00 0.00 H new ATOM 0 HD2 TYR A 3 15.880 -7.647 -0.976 1.00 0.00 H new ATOM 0 HE1 TYR A 3 12.560 -5.622 -4.073 1.00 0.00 H new ATOM 0 HE2 TYR A 3 15.045 -8.947 -2.921 1.00 0.00 H new ATOM 0 HH TYR A 3 13.668 -8.982 -4.691 1.00 0.00 H new ATOM 67 N GLY A 4 12.280 -6.571 1.179 1.00 0.00 N ATOM 68 CA GLY A 4 11.592 -7.859 1.213 1.00 0.00 C ATOM 69 C GLY A 4 11.460 -8.494 -0.158 1.00 0.00 C ATOM 70 O GLY A 4 12.154 -9.436 -0.547 1.00 0.00 O ATOM 0 H GLY A 4 11.636 -5.802 0.994 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.134 -8.538 1.871 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.599 -7.724 1.642 1.00 0.00 H new ATOM 74 N ASN A 5 10.523 -7.922 -0.908 1.00 0.00 N ATOM 75 CA ASN A 5 10.197 -8.222 -2.315 1.00 0.00 C ATOM 76 C ASN A 5 9.856 -6.971 -3.158 1.00 0.00 C ATOM 77 O ASN A 5 9.643 -7.096 -4.358 1.00 0.00 O ATOM 78 CB ASN A 5 9.043 -9.255 -2.324 1.00 0.00 C ATOM 79 CG ASN A 5 8.800 -9.853 -3.701 1.00 0.00 C ATOM 80 OD1 ASN A 5 9.673 -10.464 -4.297 1.00 0.00 O ATOM 81 ND2 ASN A 5 7.623 -9.715 -4.258 1.00 0.00 N ATOM 0 H ASN A 5 9.926 -7.186 -0.532 1.00 0.00 H new ATOM 0 HA ASN A 5 11.085 -8.634 -2.795 1.00 0.00 H new ATOM 0 HB2 ASN A 5 9.272 -10.055 -1.620 1.00 0.00 H new ATOM 0 HB3 ASN A 5 8.129 -8.775 -1.974 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.444 -10.116 -5.179 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.885 -9.207 -3.771 1.00 0.00 H new ATOM 88 N GLY A 6 9.749 -5.796 -2.544 1.00 0.00 N ATOM 89 CA GLY A 6 9.080 -4.613 -3.106 1.00 0.00 C ATOM 90 C GLY A 6 9.805 -3.274 -2.965 1.00 0.00 C ATOM 91 O GLY A 6 9.575 -2.399 -3.808 1.00 0.00 O ATOM 0 H GLY A 6 10.135 -5.630 -1.614 1.00 0.00 H new ATOM 0 HA2 GLY A 6 8.906 -4.794 -4.167 1.00 0.00 H new ATOM 0 HA3 GLY A 6 8.102 -4.520 -2.634 1.00 0.00 H new ATOM 95 N VAL A 7 10.660 -3.077 -1.962 1.00 0.00 N ATOM 96 CA VAL A 7 11.385 -1.814 -1.741 1.00 0.00 C ATOM 97 C VAL A 7 12.374 -1.496 -2.876 1.00 0.00 C ATOM 98 O VAL A 7 12.901 -2.389 -3.538 1.00 0.00 O ATOM 99 CB VAL A 7 12.036 -1.825 -0.331 1.00 0.00 C ATOM 100 CG1 VAL A 7 13.556 -1.598 -0.344 1.00 0.00 C ATOM 101 CG2 VAL A 7 11.464 -0.696 0.539 1.00 0.00 C ATOM 0 H VAL A 7 10.875 -3.794 -1.269 1.00 0.00 H new ATOM 0 HA VAL A 7 10.672 -0.990 -1.766 1.00 0.00 H new ATOM 0 HB VAL A 7 11.816 -2.818 0.060 1.00 0.00 H new ATOM 0 HG11 VAL A 7 13.936 -1.620 0.677 1.00 0.00 H new ATOM 0 HG12 VAL A 7 14.036 -2.384 -0.926 1.00 0.00 H new ATOM 0 HG13 VAL A 7 13.775 -0.629 -0.792 1.00 0.00 H new ATOM 0 HG21 VAL A 7 11.933 -0.721 1.523 1.00 0.00 H new ATOM 0 HG22 VAL A 7 11.665 0.265 0.066 1.00 0.00 H new ATOM 0 HG23 VAL A 7 10.388 -0.830 0.647 1.00 0.00 H new ATOM 111 N HIS A 8 12.719 -0.213 -3.012 1.00 0.00 N ATOM 112 CA HIS A 8 13.908 0.335 -3.677 1.00 0.00 C ATOM 113 C HIS A 8 14.170 1.735 -3.092 1.00 0.00 C ATOM 114 O HIS A 8 13.609 2.729 -3.539 1.00 0.00 O ATOM 115 CB HIS A 8 13.705 0.353 -5.203 1.00 0.00 C ATOM 116 CG HIS A 8 12.270 0.561 -5.612 1.00 0.00 C ATOM 117 ND1 HIS A 8 11.470 1.610 -5.226 1.00 0.00 N ATOM 118 CD2 HIS A 8 11.467 -0.421 -6.133 1.00 0.00 C ATOM 119 CE1 HIS A 8 10.195 1.250 -5.465 1.00 0.00 C ATOM 120 NE2 HIS A 8 10.157 0.037 -6.058 1.00 0.00 N ATOM 0 H HIS A 8 12.130 0.528 -2.631 1.00 0.00 H new ATOM 0 HA HIS A 8 14.785 -0.287 -3.497 1.00 0.00 H new ATOM 0 HB2 HIS A 8 14.317 1.145 -5.634 1.00 0.00 H new ATOM 0 HB3 HIS A 8 14.062 -0.588 -5.621 1.00 0.00 H new ATOM 0 HD1 HIS A 8 11.784 2.497 -4.832 1.00 0.00 H new ATOM 0 HD2 HIS A 8 11.792 -1.372 -6.528 1.00 0.00 H new ATOM 0 HE1 HIS A 8 9.328 1.845 -5.218 1.00 0.00 H new ATOM 129 N CYS A 9 14.956 1.785 -2.005 1.00 0.00 N ATOM 130 CA CYS A 9 15.287 3.002 -1.266 1.00 0.00 C ATOM 131 C CYS A 9 16.743 2.992 -0.750 1.00 0.00 C ATOM 132 O CYS A 9 17.307 1.906 -0.558 1.00 0.00 O ATOM 133 CB CYS A 9 14.311 3.121 -0.090 1.00 0.00 C ATOM 134 SG CYS A 9 14.276 4.731 0.761 1.00 0.00 S ATOM 0 H CYS A 9 15.389 0.951 -1.608 1.00 0.00 H new ATOM 0 HA CYS A 9 15.198 3.858 -1.935 1.00 0.00 H new ATOM 0 HB2 CYS A 9 13.307 2.903 -0.454 1.00 0.00 H new ATOM 0 HB3 CYS A 9 14.559 2.352 0.641 1.00 0.00 H new ATOM 139 N GLY A 10 17.294 4.174 -0.467 1.00 0.00 N ATOM 140 CA GLY A 10 18.666 4.401 0.013 1.00 0.00 C ATOM 141 C GLY A 10 18.752 4.489 1.527 1.00 0.00 C ATOM 142 O GLY A 10 18.501 3.494 2.209 1.00 0.00 O ATOM 0 H GLY A 10 16.773 5.045 -0.570 1.00 0.00 H new ATOM 0 HA2 GLY A 10 19.307 3.592 -0.336 1.00 0.00 H new ATOM 0 HA3 GLY A 10 19.051 5.323 -0.423 1.00 0.00 H new ATOM 146 N LYS A 11 19.035 5.683 2.059 1.00 0.00 N ATOM 147 CA LYS A 11 19.058 5.986 3.505 1.00 0.00 C ATOM 148 C LYS A 11 17.847 6.809 3.936 1.00 0.00 C ATOM 149 O LYS A 11 17.726 7.133 5.124 1.00 0.00 O ATOM 150 CB LYS A 11 20.364 6.732 3.840 1.00 0.00 C ATOM 151 CG LYS A 11 21.663 5.975 3.452 1.00 0.00 C ATOM 152 CD LYS A 11 21.827 4.586 4.098 1.00 0.00 C ATOM 153 CE LYS A 11 21.907 4.687 5.626 1.00 0.00 C ATOM 154 NZ LYS A 11 22.279 3.378 6.230 1.00 0.00 N ATOM 0 H LYS A 11 19.262 6.494 1.483 1.00 0.00 H new ATOM 0 HA LYS A 11 19.014 5.046 4.055 1.00 0.00 H new ATOM 0 HB2 LYS A 11 20.356 7.696 3.331 1.00 0.00 H new ATOM 0 HB3 LYS A 11 20.385 6.936 4.910 1.00 0.00 H new ATOM 0 HG2 LYS A 11 21.688 5.860 2.368 1.00 0.00 H new ATOM 0 HG3 LYS A 11 22.520 6.590 3.727 1.00 0.00 H new ATOM 0 HD2 LYS A 11 20.987 3.951 3.817 1.00 0.00 H new ATOM 0 HD3 LYS A 11 22.729 4.109 3.715 1.00 0.00 H new ATOM 0 HE2 LYS A 11 22.641 5.442 5.906 1.00 0.00 H new ATOM 0 HE3 LYS A 11 20.946 5.014 6.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 22.326 3.474 7.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 21.564 2.665 5.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 23.207 3.079 5.867 1.00 0.00 H new ATOM 168 N HIS A 12 17.005 7.220 2.967 1.00 0.00 N ATOM 169 CA HIS A 12 16.030 8.308 3.114 1.00 0.00 C ATOM 170 C HIS A 12 14.574 7.810 2.985 1.00 0.00 C ATOM 171 O HIS A 12 14.157 6.910 3.722 1.00 0.00 O ATOM 172 CB HIS A 12 16.477 9.457 2.174 1.00 0.00 C ATOM 173 CG HIS A 12 15.958 10.793 2.633 1.00 0.00 C ATOM 174 ND1 HIS A 12 15.033 11.615 1.987 1.00 0.00 N ATOM 175 CD2 HIS A 12 16.443 11.450 3.722 1.00 0.00 C ATOM 176 CE1 HIS A 12 14.934 12.743 2.707 1.00 0.00 C ATOM 177 NE2 HIS A 12 15.765 12.667 3.770 1.00 0.00 N ATOM 0 H HIS A 12 16.987 6.792 2.041 1.00 0.00 H new ATOM 0 HA HIS A 12 16.018 8.720 4.123 1.00 0.00 H new ATOM 0 HB2 HIS A 12 17.566 9.487 2.129 1.00 0.00 H new ATOM 0 HB3 HIS A 12 16.122 9.258 1.163 1.00 0.00 H new ATOM 0 HD2 HIS A 12 17.199 11.100 4.409 1.00 0.00 H new ATOM 0 HE1 HIS A 12 14.292 13.579 2.474 1.00 0.00 H new ATOM 0 HE2 HIS A 12 15.878 13.382 4.489 1.00 0.00 H new ATOM 186 N SER A 13 13.797 8.390 2.075 1.00 0.00 N ATOM 187 CA SER A 13 12.327 8.296 1.977 1.00 0.00 C ATOM 188 C SER A 13 11.913 8.105 0.517 1.00 0.00 C ATOM 189 O SER A 13 11.603 9.057 -0.200 1.00 0.00 O ATOM 190 CB SER A 13 11.663 9.547 2.573 1.00 0.00 C ATOM 191 OG SER A 13 12.060 9.747 3.920 1.00 0.00 O ATOM 0 H SER A 13 14.191 8.975 1.338 1.00 0.00 H new ATOM 0 HA SER A 13 11.991 7.432 2.551 1.00 0.00 H new ATOM 0 HB2 SER A 13 11.930 10.421 1.979 1.00 0.00 H new ATOM 0 HB3 SER A 13 10.579 9.446 2.522 1.00 0.00 H new ATOM 0 HG SER A 13 11.624 10.550 4.274 1.00 0.00 H new ATOM 197 N CYS A 14 11.987 6.855 0.064 1.00 0.00 N ATOM 198 CA CYS A 14 11.914 6.463 -1.342 1.00 0.00 C ATOM 199 C CYS A 14 10.865 5.360 -1.596 1.00 0.00 C ATOM 200 O CYS A 14 9.853 5.602 -2.255 1.00 0.00 O ATOM 201 CB CYS A 14 13.321 6.139 -1.863 1.00 0.00 C ATOM 202 SG CYS A 14 14.704 6.162 -0.669 1.00 0.00 S ATOM 0 H CYS A 14 12.104 6.058 0.689 1.00 0.00 H new ATOM 0 HA CYS A 14 11.547 7.305 -1.929 1.00 0.00 H new ATOM 0 HB2 CYS A 14 13.289 5.149 -2.318 1.00 0.00 H new ATOM 0 HB3 CYS A 14 13.554 6.848 -2.658 1.00 0.00 H new ATOM 207 N THR A 15 11.140 4.172 -1.041 1.00 0.00 N ATOM 208 CA THR A 15 10.224 3.087 -0.662 1.00 0.00 C ATOM 209 C THR A 15 9.269 2.560 -1.765 1.00 0.00 C ATOM 210 O THR A 15 9.444 2.873 -2.943 1.00 0.00 O ATOM 211 CB THR A 15 9.578 3.471 0.680 1.00 0.00 C ATOM 212 OG1 THR A 15 8.945 4.735 0.663 1.00 0.00 O ATOM 213 CG2 THR A 15 10.598 3.467 1.792 1.00 0.00 C ATOM 0 H THR A 15 12.105 3.922 -0.825 1.00 0.00 H new ATOM 0 HA THR A 15 10.805 2.174 -0.526 1.00 0.00 H new ATOM 0 HB THR A 15 8.813 2.714 0.854 1.00 0.00 H new ATOM 0 HG1 THR A 15 8.555 4.917 1.543 1.00 0.00 H new ATOM 0 HG21 THR A 15 10.115 3.742 2.730 1.00 0.00 H new ATOM 0 HG22 THR A 15 11.031 2.471 1.885 1.00 0.00 H new ATOM 0 HG23 THR A 15 11.386 4.185 1.566 1.00 0.00 H new ATOM 221 N VAL A 16 8.314 1.646 -1.532 1.00 0.00 N ATOM 222 CA VAL A 16 7.760 0.920 -0.371 1.00 0.00 C ATOM 223 C VAL A 16 7.447 -0.547 -0.725 1.00 0.00 C ATOM 224 O VAL A 16 6.796 -0.860 -1.718 1.00 0.00 O ATOM 225 CB VAL A 16 6.512 1.674 0.150 1.00 0.00 C ATOM 226 CG1 VAL A 16 5.365 1.838 -0.872 1.00 0.00 C ATOM 227 CG2 VAL A 16 5.944 1.059 1.421 1.00 0.00 C ATOM 0 H VAL A 16 7.795 1.330 -2.351 1.00 0.00 H new ATOM 0 HA VAL A 16 8.504 0.889 0.425 1.00 0.00 H new ATOM 0 HB VAL A 16 6.905 2.670 0.357 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.540 2.378 -0.409 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.725 2.396 -1.736 1.00 0.00 H new ATOM 0 HG13 VAL A 16 5.020 0.855 -1.193 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.071 1.627 1.741 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.654 0.026 1.227 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.700 1.082 2.206 1.00 0.00 H new ATOM 237 N ASP A 17 7.940 -1.478 0.088 1.00 0.00 N ATOM 238 CA ASP A 17 7.749 -2.935 0.009 1.00 0.00 C ATOM 239 C ASP A 17 6.290 -3.391 0.173 1.00 0.00 C ATOM 240 O ASP A 17 5.783 -4.185 -0.626 1.00 0.00 O ATOM 241 CB ASP A 17 8.649 -3.595 1.077 1.00 0.00 C ATOM 242 CG ASP A 17 9.133 -4.989 0.677 1.00 0.00 C ATOM 243 OD1 ASP A 17 8.444 -5.999 0.944 1.00 0.00 O ATOM 244 OD2 ASP A 17 10.229 -5.068 0.091 1.00 0.00 O ATOM 0 H ASP A 17 8.528 -1.221 0.881 1.00 0.00 H new ATOM 0 HA ASP A 17 8.028 -3.249 -0.997 1.00 0.00 H new ATOM 0 HB2 ASP A 17 9.513 -2.956 1.260 1.00 0.00 H new ATOM 0 HB3 ASP A 17 8.098 -3.664 2.015 1.00 0.00 H new ATOM 249 N TRP A 18 5.605 -2.835 1.178 1.00 0.00 N ATOM 250 CA TRP A 18 4.192 -3.049 1.546 1.00 0.00 C ATOM 251 C TRP A 18 3.185 -2.190 0.736 1.00 0.00 C ATOM 252 O TRP A 18 1.980 -2.157 1.025 1.00 0.00 O ATOM 253 CB TRP A 18 4.059 -2.865 3.073 1.00 0.00 C ATOM 254 CG TRP A 18 4.668 -1.632 3.655 1.00 0.00 C ATOM 255 CD1 TRP A 18 5.974 -1.472 3.958 1.00 0.00 C ATOM 256 CD2 TRP A 18 4.005 -0.394 4.052 1.00 0.00 C ATOM 257 NE1 TRP A 18 6.158 -0.231 4.541 1.00 0.00 N ATOM 258 CE2 TRP A 18 4.968 0.470 4.652 1.00 0.00 C ATOM 259 CE3 TRP A 18 2.672 0.074 4.016 1.00 0.00 C ATOM 260 CZ2 TRP A 18 4.631 1.719 5.188 1.00 0.00 C ATOM 261 CZ3 TRP A 18 2.312 1.315 4.568 1.00 0.00 C ATOM 262 CH2 TRP A 18 3.295 2.148 5.151 1.00 0.00 C ATOM 0 H TRP A 18 6.055 -2.171 1.808 1.00 0.00 H new ATOM 0 HA TRP A 18 3.915 -4.068 1.275 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.999 -2.873 3.326 1.00 0.00 H new ATOM 0 HB3 TRP A 18 4.509 -3.730 3.561 1.00 0.00 H new ATOM 0 HD1 TRP A 18 6.752 -2.198 3.774 1.00 0.00 H new ATOM 0 HE1 TRP A 18 7.062 0.125 4.852 1.00 0.00 H new ATOM 0 HE3 TRP A 18 1.911 -0.537 3.553 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 5.393 2.347 5.626 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 1.280 1.634 4.547 1.00 0.00 H new ATOM 0 HH2 TRP A 18 3.020 3.107 5.565 1.00 0.00 H new ATOM 273 N GLY A 19 3.679 -1.527 -0.303 1.00 0.00 N ATOM 274 CA GLY A 19 2.848 -0.785 -1.261 1.00 0.00 C ATOM 275 C GLY A 19 1.822 -1.643 -2.002 1.00 0.00 C ATOM 276 O GLY A 19 0.827 -1.116 -2.487 1.00 0.00 O ATOM 0 H GLY A 19 4.677 -1.485 -0.512 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.324 0.010 -0.730 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.498 -0.305 -1.992 1.00 0.00 H new ATOM 280 N THR A 20 2.004 -2.959 -2.047 1.00 0.00 N ATOM 281 CA THR A 20 0.994 -3.920 -2.503 1.00 0.00 C ATOM 282 C THR A 20 -0.286 -3.900 -1.662 1.00 0.00 C ATOM 283 O THR A 20 -1.384 -3.848 -2.198 1.00 0.00 O ATOM 284 CB THR A 20 1.574 -5.351 -2.556 1.00 0.00 C ATOM 285 OG1 THR A 20 2.192 -5.650 -1.325 1.00 0.00 O ATOM 286 CG2 THR A 20 2.642 -5.490 -3.645 1.00 0.00 C ATOM 0 H THR A 20 2.877 -3.402 -1.761 1.00 0.00 H new ATOM 0 HA THR A 20 0.716 -3.606 -3.509 1.00 0.00 H new ATOM 0 HB THR A 20 0.747 -6.029 -2.770 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.559 -6.558 -1.355 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.025 -6.510 -3.650 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.203 -5.262 -4.616 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.459 -4.797 -3.444 1.00 0.00 H new ATOM 294 N ALA A 21 -0.155 -3.870 -0.336 1.00 0.00 N ATOM 295 CA ALA A 21 -1.263 -3.787 0.611 1.00 0.00 C ATOM 296 C ALA A 21 -1.966 -2.425 0.562 1.00 0.00 C ATOM 297 O ALA A 21 -3.181 -2.374 0.376 1.00 0.00 O ATOM 298 CB ALA A 21 -0.725 -4.076 2.021 1.00 0.00 C ATOM 0 H ALA A 21 0.756 -3.904 0.122 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.013 -4.529 0.338 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.541 -4.018 2.741 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.289 -5.075 2.047 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.038 -3.341 2.277 1.00 0.00 H new ATOM 304 N ILE A 22 -1.223 -1.317 0.711 1.00 0.00 N ATOM 305 CA ILE A 22 -1.817 0.026 0.598 1.00 0.00 C ATOM 306 C ILE A 22 -2.274 0.401 -0.827 1.00 0.00 C ATOM 307 O ILE A 22 -3.109 1.293 -0.956 1.00 0.00 O ATOM 308 CB ILE A 22 -0.917 1.133 1.178 1.00 0.00 C ATOM 309 CG1 ILE A 22 0.512 1.112 0.633 1.00 0.00 C ATOM 310 CG2 ILE A 22 -0.949 1.054 2.715 1.00 0.00 C ATOM 311 CD1 ILE A 22 1.302 2.394 0.944 1.00 0.00 C ATOM 0 H ILE A 22 -0.222 -1.322 0.908 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.717 -0.039 1.210 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.320 2.092 0.853 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.041 0.257 1.054 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.479 0.967 -0.447 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -0.314 1.835 3.133 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -1.972 1.192 3.065 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -0.584 0.079 3.037 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.307 2.312 0.529 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.795 3.251 0.500 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.365 2.529 2.024 1.00 0.00 H new ATOM 323 N GLY A 23 -1.816 -0.296 -1.878 1.00 0.00 N ATOM 324 CA GLY A 23 -2.310 -0.169 -3.252 1.00 0.00 C ATOM 325 C GLY A 23 -3.572 -0.982 -3.525 1.00 0.00 C ATOM 326 O GLY A 23 -4.474 -0.495 -4.203 1.00 0.00 O ATOM 0 H GLY A 23 -1.068 -0.984 -1.789 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.512 0.881 -3.461 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.527 -0.486 -3.941 1.00 0.00 H new ATOM 330 N CYS A 24 -3.675 -2.185 -2.955 1.00 0.00 N ATOM 331 CA CYS A 24 -4.913 -2.964 -2.844 1.00 0.00 C ATOM 332 C CYS A 24 -6.020 -2.122 -2.169 1.00 0.00 C ATOM 333 O CYS A 24 -7.102 -1.929 -2.757 1.00 0.00 O ATOM 334 CB CYS A 24 -4.575 -4.277 -2.117 1.00 0.00 C ATOM 335 SG CYS A 24 -5.914 -5.463 -1.857 1.00 0.00 S ATOM 0 H CYS A 24 -2.872 -2.661 -2.544 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.320 -3.224 -3.821 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.787 -4.779 -2.679 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.158 -4.023 -1.142 1.00 0.00 H new ATOM 340 N ILE A 25 -5.730 -1.539 -1.000 1.00 0.00 N ATOM 341 CA ILE A 25 -6.555 -0.485 -0.388 1.00 0.00 C ATOM 342 C ILE A 25 -6.808 0.682 -1.369 1.00 0.00 C ATOM 343 O ILE A 25 -7.968 1.014 -1.604 1.00 0.00 O ATOM 344 CB ILE A 25 -5.987 0.026 0.967 1.00 0.00 C ATOM 345 CG1 ILE A 25 -6.548 -0.769 2.177 1.00 0.00 C ATOM 346 CG2 ILE A 25 -6.301 1.517 1.266 1.00 0.00 C ATOM 347 CD1 ILE A 25 -5.925 -2.150 2.317 1.00 0.00 C ATOM 0 H ILE A 25 -4.910 -1.786 -0.446 1.00 0.00 H new ATOM 0 HA ILE A 25 -7.515 -0.948 -0.162 1.00 0.00 H new ATOM 0 HB ILE A 25 -4.912 -0.113 0.850 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.372 -0.202 3.091 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -7.628 -0.872 2.069 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -5.870 1.794 2.228 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -5.873 2.143 0.483 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.381 1.662 1.297 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -6.356 -2.658 3.180 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.123 -2.732 1.417 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -4.848 -2.051 2.455 1.00 0.00 H new ATOM 359 N GLY A 26 -5.776 1.329 -1.921 1.00 0.00 N ATOM 360 CA GLY A 26 -5.867 2.581 -2.685 1.00 0.00 C ATOM 361 C GLY A 26 -6.839 2.510 -3.866 1.00 0.00 C ATOM 362 O GLY A 26 -7.664 3.409 -4.051 1.00 0.00 O ATOM 0 H GLY A 26 -4.819 0.984 -1.846 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.179 3.383 -2.016 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.876 2.843 -3.056 1.00 0.00 H new ATOM 366 N ASN A 27 -6.778 1.414 -4.631 1.00 0.00 N ATOM 367 CA ASN A 27 -7.728 1.133 -5.712 1.00 0.00 C ATOM 368 C ASN A 27 -9.169 0.916 -5.200 1.00 0.00 C ATOM 369 O ASN A 27 -10.087 1.610 -5.641 1.00 0.00 O ATOM 370 CB ASN A 27 -7.214 -0.078 -6.514 1.00 0.00 C ATOM 371 CG ASN A 27 -6.056 0.315 -7.433 1.00 0.00 C ATOM 372 OD1 ASN A 27 -6.255 0.805 -8.545 1.00 0.00 O ATOM 373 ND2 ASN A 27 -4.828 0.131 -7.000 1.00 0.00 N ATOM 0 H ASN A 27 -6.065 0.694 -4.517 1.00 0.00 H new ATOM 0 HA ASN A 27 -7.786 2.005 -6.363 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.887 -0.859 -5.828 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -8.027 -0.495 -7.108 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.036 0.395 -7.586 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.668 -0.275 -6.078 1.00 0.00 H new ATOM 380 N ASN A 28 -9.374 -0.026 -4.273 1.00 0.00 N ATOM 381 CA ASN A 28 -10.721 -0.420 -3.827 1.00 0.00 C ATOM 382 C ASN A 28 -11.421 0.611 -2.903 1.00 0.00 C ATOM 383 O ASN A 28 -12.652 0.698 -2.910 1.00 0.00 O ATOM 384 CB ASN A 28 -10.654 -1.785 -3.171 1.00 0.00 C ATOM 385 CG ASN A 28 -10.334 -2.889 -4.161 1.00 0.00 C ATOM 386 OD1 ASN A 28 -11.160 -3.314 -4.968 1.00 0.00 O ATOM 387 ND2 ASN A 28 -9.135 -3.408 -4.120 1.00 0.00 N ATOM 0 H ASN A 28 -8.620 -0.535 -3.812 1.00 0.00 H new ATOM 0 HA ASN A 28 -11.346 -0.459 -4.719 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.895 -1.772 -2.388 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -11.607 -2.000 -2.688 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -8.885 -4.165 -4.757 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -8.450 -3.056 -3.451 1.00 0.00 H new ATOM 394 N ALA A 29 -10.653 1.426 -2.167 1.00 0.00 N ATOM 395 CA ALA A 29 -11.086 2.705 -1.615 1.00 0.00 C ATOM 396 C ALA A 29 -11.608 3.594 -2.737 1.00 0.00 C ATOM 397 O ALA A 29 -12.801 3.766 -2.779 1.00 0.00 O ATOM 398 CB ALA A 29 -9.948 3.398 -0.835 1.00 0.00 C ATOM 0 H ALA A 29 -9.685 1.201 -1.936 1.00 0.00 H new ATOM 0 HA ALA A 29 -11.892 2.524 -0.904 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -10.305 4.348 -0.438 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.628 2.758 -0.013 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.106 3.578 -1.503 1.00 0.00 H new ATOM 404 N ALA A 30 -10.822 4.178 -3.644 1.00 0.00 N ATOM 405 CA ALA A 30 -11.386 5.222 -4.511 1.00 0.00 C ATOM 406 C ALA A 30 -12.479 4.750 -5.508 1.00 0.00 C ATOM 407 O ALA A 30 -13.197 5.572 -6.077 1.00 0.00 O ATOM 408 CB ALA A 30 -10.230 5.963 -5.194 1.00 0.00 C ATOM 0 H ALA A 30 -9.837 3.962 -3.797 1.00 0.00 H new ATOM 0 HA ALA A 30 -11.944 5.905 -3.871 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -10.630 6.743 -5.842 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -9.589 6.414 -4.437 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -9.648 5.259 -5.789 1.00 0.00 H new ATOM 414 N ALA A 31 -12.703 3.437 -5.655 1.00 0.00 N ATOM 415 CA ALA A 31 -13.983 2.868 -6.102 1.00 0.00 C ATOM 416 C ALA A 31 -15.147 3.164 -5.127 1.00 0.00 C ATOM 417 O ALA A 31 -16.120 3.817 -5.512 1.00 0.00 O ATOM 418 CB ALA A 31 -13.775 1.361 -6.336 1.00 0.00 C ATOM 0 H ALA A 31 -11.992 2.731 -5.465 1.00 0.00 H new ATOM 0 HA ALA A 31 -14.285 3.346 -7.034 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -14.711 0.912 -6.669 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -13.010 1.213 -7.098 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -13.457 0.889 -5.406 1.00 0.00 H new ATOM 424 N ASN A 32 -15.063 2.702 -3.873 1.00 0.00 N ATOM 425 CA ASN A 32 -15.964 3.037 -2.754 1.00 0.00 C ATOM 426 C ASN A 32 -15.235 2.892 -1.411 1.00 0.00 C ATOM 427 O ASN A 32 -15.147 1.805 -0.854 1.00 0.00 O ATOM 428 CB ASN A 32 -17.258 2.200 -2.852 1.00 0.00 C ATOM 429 CG ASN A 32 -18.496 3.054 -3.013 1.00 0.00 C ATOM 430 OD1 ASN A 32 -19.365 3.111 -2.161 1.00 0.00 O ATOM 431 ND2 ASN A 32 -18.625 3.744 -4.126 1.00 0.00 N ATOM 0 H ASN A 32 -14.329 2.051 -3.593 1.00 0.00 H new ATOM 0 HA ASN A 32 -16.264 4.083 -2.818 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -17.181 1.517 -3.698 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -17.358 1.588 -1.956 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -19.451 4.324 -4.273 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -17.899 3.698 -4.841 1.00 0.00 H new ATOM 438 N TRP A 33 -14.647 3.956 -0.839 1.00 0.00 N ATOM 439 CA TRP A 33 -14.601 5.371 -1.258 1.00 0.00 C ATOM 440 C TRP A 33 -13.310 6.018 -0.683 1.00 0.00 C ATOM 441 O TRP A 33 -12.463 6.510 -1.422 1.00 0.00 O ATOM 442 CB TRP A 33 -15.922 6.029 -0.863 1.00 0.00 C ATOM 443 CG TRP A 33 -15.858 6.946 0.295 1.00 0.00 C ATOM 444 CD1 TRP A 33 -16.123 6.690 1.588 1.00 0.00 C ATOM 445 CD2 TRP A 33 -15.295 8.273 0.246 1.00 0.00 C ATOM 446 NE1 TRP A 33 -15.946 7.860 2.321 1.00 0.00 N ATOM 447 CE2 TRP A 33 -15.412 8.865 1.522 1.00 0.00 C ATOM 448 CE3 TRP A 33 -14.609 8.941 -0.771 1.00 0.00 C ATOM 449 CZ2 TRP A 33 -14.946 10.165 1.748 1.00 0.00 C ATOM 450 CZ3 TRP A 33 -14.140 10.248 -0.558 1.00 0.00 C ATOM 451 CH2 TRP A 33 -14.304 10.857 0.697 1.00 0.00 C ATOM 0 H TRP A 33 -14.131 3.832 0.032 1.00 0.00 H new ATOM 0 HA TRP A 33 -14.524 5.503 -2.337 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -16.302 6.583 -1.721 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -16.646 5.245 -0.643 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -16.424 5.734 1.991 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -16.176 7.966 3.309 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -14.439 8.453 -1.720 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -15.075 10.633 2.713 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -13.653 10.784 -1.359 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -13.937 11.860 0.859 1.00 0.00 H new ATOM 462 N ALA A 34 -13.124 5.942 0.631 1.00 0.00 N ATOM 463 CA ALA A 34 -11.924 6.278 1.410 1.00 0.00 C ATOM 464 C ALA A 34 -11.823 5.264 2.575 1.00 0.00 C ATOM 465 O ALA A 34 -12.114 5.581 3.730 1.00 0.00 O ATOM 466 CB ALA A 34 -12.005 7.744 1.858 1.00 0.00 C ATOM 0 H ALA A 34 -13.875 5.614 1.239 1.00 0.00 H new ATOM 0 HA ALA A 34 -11.008 6.197 0.824 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -11.116 7.997 2.436 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -12.064 8.390 0.982 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -12.892 7.888 2.475 1.00 0.00 H new ATOM 472 N THR A 35 -11.537 4.010 2.206 1.00 0.00 N ATOM 473 CA THR A 35 -11.683 2.792 3.041 1.00 0.00 C ATOM 474 C THR A 35 -13.004 2.719 3.833 1.00 0.00 C ATOM 475 O THR A 35 -12.998 2.384 5.016 1.00 0.00 O ATOM 476 CB THR A 35 -10.436 2.514 3.911 1.00 0.00 C ATOM 477 OG1 THR A 35 -10.062 3.617 4.723 1.00 0.00 O ATOM 478 CG2 THR A 35 -9.221 2.214 3.039 1.00 0.00 C ATOM 0 H THR A 35 -11.180 3.797 1.275 1.00 0.00 H new ATOM 0 HA THR A 35 -11.750 1.969 2.329 1.00 0.00 H new ATOM 0 HB THR A 35 -10.718 1.668 4.537 1.00 0.00 H new ATOM 0 HG1 THR A 35 -9.270 3.381 5.250 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.356 2.022 3.674 1.00 0.00 H new ATOM 0 HG22 THR A 35 -9.422 1.337 2.424 1.00 0.00 H new ATOM 0 HG23 THR A 35 -9.015 3.069 2.395 1.00 0.00 H new ATOM 486 N GLY A 36 -14.139 3.042 3.191 1.00 0.00 N ATOM 487 CA GLY A 36 -15.428 3.091 3.909 1.00 0.00 C ATOM 488 C GLY A 36 -16.722 2.977 3.106 1.00 0.00 C ATOM 489 O GLY A 36 -17.778 2.780 3.695 1.00 0.00 O ATOM 0 H GLY A 36 -14.194 3.269 2.198 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -15.426 2.289 4.647 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -15.463 4.031 4.460 1.00 0.00 H new ATOM 493 N GLY A 37 -16.683 3.045 1.771 1.00 0.00 N ATOM 494 CA GLY A 37 -17.874 2.897 0.935 1.00 0.00 C ATOM 495 C GLY A 37 -18.413 1.466 0.843 1.00 0.00 C ATOM 496 O GLY A 37 -19.619 1.288 0.652 1.00 0.00 O ATOM 0 H GLY A 37 -15.825 3.204 1.243 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -18.660 3.543 1.327 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -17.643 3.250 -0.070 1.00 0.00 H new ATOM 500 N ASN A 38 -17.542 0.451 0.968 1.00 0.00 N ATOM 501 CA ASN A 38 -17.980 -0.942 0.929 1.00 0.00 C ATOM 502 C ASN A 38 -17.220 -1.909 1.863 1.00 0.00 C ATOM 503 O ASN A 38 -17.887 -2.674 2.560 1.00 0.00 O ATOM 504 CB ASN A 38 -18.019 -1.428 -0.542 1.00 0.00 C ATOM 505 CG ASN A 38 -16.679 -1.879 -1.114 1.00 0.00 C ATOM 506 OD1 ASN A 38 -16.456 -3.059 -1.365 1.00 0.00 O ATOM 507 ND2 ASN A 38 -15.741 -0.996 -1.333 1.00 0.00 N ATOM 0 H ASN A 38 -16.538 0.574 1.096 1.00 0.00 H new ATOM 0 HA ASN A 38 -18.987 -0.960 1.346 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -18.724 -2.256 -0.615 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -18.408 -0.622 -1.164 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -14.839 -1.292 -1.707 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -15.910 -0.011 -1.130 1.00 0.00 H new ATOM 514 N ALA A 39 -15.873 -1.911 1.880 1.00 0.00 N ATOM 515 CA ALA A 39 -14.945 -2.841 2.568 1.00 0.00 C ATOM 516 C ALA A 39 -15.051 -4.344 2.196 1.00 0.00 C ATOM 517 O ALA A 39 -14.038 -5.050 2.229 1.00 0.00 O ATOM 518 CB ALA A 39 -15.018 -2.556 4.070 1.00 0.00 C ATOM 0 H ALA A 39 -15.355 -1.198 1.366 1.00 0.00 H new ATOM 0 HA ALA A 39 -13.943 -2.631 2.193 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -14.344 -3.228 4.601 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -14.725 -1.523 4.259 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -16.038 -2.714 4.421 1.00 0.00 H new ATOM 524 N GLY A 40 -16.208 -4.828 1.746 1.00 0.00 N ATOM 525 CA GLY A 40 -16.424 -6.158 1.177 1.00 0.00 C ATOM 526 C GLY A 40 -15.725 -6.384 -0.176 1.00 0.00 C ATOM 527 O GLY A 40 -15.979 -7.399 -0.835 1.00 0.00 O ATOM 0 H GLY A 40 -17.064 -4.274 1.770 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -16.070 -6.907 1.886 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -17.495 -6.318 1.052 1.00 0.00 H new ATOM 531 N TRP A 41 -14.828 -5.475 -0.592 1.00 0.00 N ATOM 532 CA TRP A 41 -14.048 -5.514 -1.820 1.00 0.00 C ATOM 533 C TRP A 41 -13.219 -6.806 -1.857 1.00 0.00 C ATOM 534 O TRP A 41 -13.348 -7.609 -2.788 1.00 0.00 O ATOM 535 CB TRP A 41 -13.244 -4.199 -1.949 1.00 0.00 C ATOM 536 CG TRP A 41 -11.991 -3.996 -1.138 1.00 0.00 C ATOM 537 CD1 TRP A 41 -10.834 -4.648 -1.363 1.00 0.00 C ATOM 538 CD2 TRP A 41 -11.676 -2.996 -0.127 1.00 0.00 C ATOM 539 NE1 TRP A 41 -9.886 -4.233 -0.469 1.00 0.00 N ATOM 540 CE2 TRP A 41 -10.355 -3.228 0.339 1.00 0.00 C ATOM 541 CE3 TRP A 41 -12.339 -1.875 0.403 1.00 0.00 C ATOM 542 CZ2 TRP A 41 -9.784 -2.497 1.389 1.00 0.00 C ATOM 543 CZ3 TRP A 41 -11.763 -1.106 1.416 1.00 0.00 C ATOM 544 CH2 TRP A 41 -10.498 -1.419 1.931 1.00 0.00 C ATOM 0 H TRP A 41 -14.622 -4.644 -0.038 1.00 0.00 H new ATOM 0 HA TRP A 41 -14.679 -5.557 -2.708 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -12.972 -4.088 -2.999 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -13.922 -3.380 -1.707 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -10.678 -5.388 -2.134 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -8.945 -4.623 -0.410 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -13.312 -1.604 0.019 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -8.810 -2.760 1.775 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -12.301 -0.256 1.809 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -10.077 -0.836 2.737 1.00 0.00 H new ATOM 555 N ASN A 42 -12.425 -7.015 -0.792 1.00 0.00 N ATOM 556 CA ASN A 42 -11.765 -8.267 -0.357 1.00 0.00 C ATOM 557 C ASN A 42 -11.282 -8.240 1.117 1.00 0.00 C ATOM 558 O ASN A 42 -10.686 -9.226 1.554 1.00 0.00 O ATOM 559 CB ASN A 42 -10.616 -8.638 -1.336 1.00 0.00 C ATOM 560 CG ASN A 42 -9.441 -7.660 -1.346 1.00 0.00 C ATOM 561 OD1 ASN A 42 -8.928 -7.241 -0.327 1.00 0.00 O ATOM 562 ND2 ASN A 42 -8.945 -7.263 -2.490 1.00 0.00 N ATOM 0 H ASN A 42 -12.207 -6.248 -0.156 1.00 0.00 H new ATOM 0 HA ASN A 42 -12.523 -9.050 -0.390 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -10.243 -9.629 -1.077 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -11.024 -8.704 -2.345 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -8.152 -6.622 -2.507 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -9.351 -7.595 -3.365 1.00 0.00 H new ATOM 569 N LYS A 43 -11.494 -7.130 1.857 1.00 0.00 N ATOM 570 CA LYS A 43 -10.414 -6.261 2.389 1.00 0.00 C ATOM 571 C LYS A 43 -9.039 -6.881 2.680 1.00 0.00 C ATOM 572 O LYS A 43 -8.903 -7.976 3.231 1.00 0.00 O ATOM 573 CB LYS A 43 -10.900 -5.407 3.567 1.00 0.00 C ATOM 574 CG LYS A 43 -11.143 -6.250 4.828 1.00 0.00 C ATOM 575 CD LYS A 43 -11.763 -5.346 5.908 1.00 0.00 C ATOM 576 CE LYS A 43 -12.013 -6.084 7.225 1.00 0.00 C ATOM 577 NZ LYS A 43 -13.092 -7.098 7.127 1.00 0.00 N ATOM 0 H LYS A 43 -12.429 -6.806 2.106 1.00 0.00 H new ATOM 0 HA LYS A 43 -10.198 -5.636 1.522 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -10.162 -4.635 3.784 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -11.822 -4.897 3.289 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -11.809 -7.083 4.604 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -10.206 -6.677 5.184 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -11.101 -4.499 6.091 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -12.705 -4.940 5.539 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -11.091 -6.572 7.542 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -12.272 -5.360 7.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -13.215 -7.564 8.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -13.981 -6.633 6.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -12.837 -7.808 6.411 1.00 0.00 H new ATOM 591 N CYS A 44 -8.011 -6.119 2.318 1.00 0.00 N ATOM 592 CA CYS A 44 -6.682 -6.665 2.057 1.00 0.00 C ATOM 593 C CYS A 44 -5.927 -7.110 3.326 1.00 0.00 C ATOM 594 O CYS A 44 -6.008 -6.417 4.371 1.00 0.00 O ATOM 595 CB CYS A 44 -5.870 -5.667 1.214 1.00 0.00 C ATOM 596 SG CYS A 44 -6.778 -4.837 -0.124 1.00 0.00 S ATOM 597 OXT CYS A 44 -5.249 -8.166 3.277 1.00 0.00 O ATOM 0 H CYS A 44 -8.075 -5.108 2.197 1.00 0.00 H new ATOM 0 HA CYS A 44 -6.817 -7.585 1.489 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -5.464 -4.905 1.879 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -5.021 -6.195 0.779 1.00 0.00 H new TER 602 CYS A 44