USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 244 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 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 THR OG1 : rot -103:sc= 0.0853 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 14 GLN : amide:sc= -1.85 K(o=-1.9,f=-8!) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.215 K(o=-0.21,f=-1.5!) USER MOD Single : A 17 HIS :FLIP no HD1:sc= -0.353 F(o=-1.6,f=-0.35) USER MOD Single : A 18 LYS NZ :NH3+ -173:sc= 1.18 (180deg=1.03) USER MOD Single : A 19 ASN : amide:sc= -0.0472 X(o=-0.047,f=0) USER MOD Single : A 24 ASN :FLIP amide:sc= -2.99! C(o=-3.5!,f=-3!) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.00213) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 87:sc= 0.747 USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0.08) USER MOD Single : A 43 ASN : amide:sc= -0.0234 K(o=-0.023,f=-0.91) USER MOD Single : A 44 GLN : amide:sc= -1.05 K(o=-1,f=-6.9!) USER MOD ----------------------------------------------------------------- ATOM 40 N CYS A 4 -7.399 -8.619 -6.357 1.00 0.00 N ATOM 41 CA CYS A 4 -7.638 -7.679 -5.277 1.00 0.00 C ATOM 42 C CYS A 4 -8.227 -6.400 -5.875 1.00 0.00 C ATOM 43 O CYS A 4 -8.289 -6.252 -7.094 1.00 0.00 O ATOM 44 CB CYS A 4 -6.366 -7.401 -4.474 1.00 0.00 C ATOM 45 SG CYS A 4 -5.628 -5.750 -4.754 1.00 0.00 S ATOM 0 HA CYS A 4 -8.347 -8.109 -4.569 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.592 -7.507 -3.413 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -5.625 -8.161 -4.719 1.00 0.00 H new ATOM 49 N ASP A 5 -8.645 -5.508 -4.989 1.00 0.00 N ATOM 50 CA ASP A 5 -9.055 -4.176 -5.403 1.00 0.00 C ATOM 51 C ASP A 5 -8.065 -3.148 -4.854 1.00 0.00 C ATOM 52 O ASP A 5 -8.150 -2.759 -3.690 1.00 0.00 O ATOM 53 CB ASP A 5 -10.444 -3.834 -4.859 1.00 0.00 C ATOM 54 CG ASP A 5 -11.576 -4.730 -5.363 1.00 0.00 C ATOM 55 OD1 ASP A 5 -12.212 -4.439 -6.387 1.00 0.00 O ATOM 56 OD2 ASP A 5 -11.800 -5.780 -4.649 1.00 0.00 O ATOM 0 H ASP A 5 -8.709 -5.681 -3.986 1.00 0.00 H new ATOM 0 HA ASP A 5 -9.079 -4.154 -6.493 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -10.415 -3.889 -3.771 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -10.675 -2.801 -5.120 1.00 0.00 H new ATOM 61 N ILE A 6 -7.148 -2.738 -5.718 1.00 0.00 N ATOM 62 CA ILE A 6 -6.245 -1.648 -5.388 1.00 0.00 C ATOM 63 C ILE A 6 -7.061 -0.393 -5.074 1.00 0.00 C ATOM 64 O ILE A 6 -8.125 -0.178 -5.652 1.00 0.00 O ATOM 65 CB ILE A 6 -5.216 -1.449 -6.504 1.00 0.00 C ATOM 66 CG1 ILE A 6 -5.896 -1.033 -7.809 1.00 0.00 C ATOM 67 CG2 ILE A 6 -4.352 -2.699 -6.681 1.00 0.00 C ATOM 68 CD1 ILE A 6 -5.688 0.458 -8.085 1.00 0.00 C ATOM 0 H ILE A 6 -7.011 -3.140 -6.645 1.00 0.00 H new ATOM 0 HA ILE A 6 -5.670 -1.887 -4.493 1.00 0.00 H new ATOM 0 HB ILE A 6 -4.551 -0.635 -6.215 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.494 -1.619 -8.636 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.963 -1.251 -7.753 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.629 -2.532 -7.480 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.823 -2.910 -5.752 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -4.987 -3.547 -6.938 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.182 0.728 -9.019 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.113 1.042 -7.268 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.621 0.668 -8.165 1.00 0.00 H new ATOM 78 N GLY A 7 -6.531 0.405 -4.156 1.00 0.00 N ATOM 79 CA GLY A 7 -7.184 1.647 -3.778 1.00 0.00 C ATOM 80 C GLY A 7 -7.992 1.470 -2.491 1.00 0.00 C ATOM 81 O GLY A 7 -8.577 2.427 -1.986 1.00 0.00 O ATOM 0 H GLY A 7 -5.658 0.215 -3.664 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.436 2.428 -3.638 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.842 1.976 -4.583 1.00 0.00 H new ATOM 85 N ASN A 8 -8.000 0.240 -1.998 1.00 0.00 N ATOM 86 CA ASN A 8 -8.789 -0.090 -0.824 1.00 0.00 C ATOM 87 C ASN A 8 -8.110 0.484 0.420 1.00 0.00 C ATOM 88 O ASN A 8 -8.776 1.028 1.301 1.00 0.00 O ATOM 89 CB ASN A 8 -8.901 -1.606 -0.645 1.00 0.00 C ATOM 90 CG ASN A 8 -9.686 -1.951 0.622 1.00 0.00 C ATOM 91 OD1 ASN A 8 -9.134 -2.340 1.639 1.00 0.00 O ATOM 92 ND2 ASN A 8 -11.001 -1.789 0.506 1.00 0.00 N ATOM 0 H ASN A 8 -7.473 -0.540 -2.390 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.785 0.333 -0.957 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.394 -2.043 -1.513 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.904 -2.044 -0.590 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -11.612 -1.994 1.297 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -11.399 -1.460 -0.374 1.00 0.00 H new ATOM 97 N ILE A 9 -6.794 0.345 0.455 1.00 0.00 N ATOM 98 CA ILE A 9 -6.031 0.724 1.632 1.00 0.00 C ATOM 99 C ILE A 9 -5.384 2.091 1.399 1.00 0.00 C ATOM 100 O ILE A 9 -5.339 2.922 2.304 1.00 0.00 O ATOM 101 CB ILE A 9 -5.031 -0.375 1.999 1.00 0.00 C ATOM 102 CG1 ILE A 9 -4.043 0.115 3.060 1.00 0.00 C ATOM 103 CG2 ILE A 9 -4.317 -0.904 0.754 1.00 0.00 C ATOM 104 CD1 ILE A 9 -2.780 0.684 2.412 1.00 0.00 C ATOM 0 H ILE A 9 -6.235 -0.025 -0.314 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.689 0.826 2.495 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.584 -1.208 2.433 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.516 0.880 3.677 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.777 -0.709 3.722 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.612 -1.684 1.043 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.051 -1.316 0.061 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -3.779 -0.089 0.270 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.095 1.025 3.188 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.297 -0.090 1.816 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.047 1.523 1.770 1.00 0.00 H new ATOM 114 N THR A 10 -4.902 2.281 0.179 1.00 0.00 N ATOM 115 CA THR A 10 -4.049 3.419 -0.118 1.00 0.00 C ATOM 116 C THR A 10 -4.852 4.719 -0.054 1.00 0.00 C ATOM 117 O THR A 10 -4.371 5.726 0.462 1.00 0.00 O ATOM 118 CB THR A 10 -3.395 3.176 -1.480 1.00 0.00 C ATOM 119 OG1 THR A 10 -4.377 2.447 -2.212 1.00 0.00 O ATOM 120 CG2 THR A 10 -2.205 2.218 -1.396 1.00 0.00 C ATOM 0 H THR A 10 -5.086 1.667 -0.614 1.00 0.00 H new ATOM 0 HA THR A 10 -3.259 3.525 0.625 1.00 0.00 H new ATOM 0 HB THR A 10 -3.066 4.127 -1.899 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.127 1.500 -2.241 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.778 2.080 -2.389 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.449 2.635 -0.731 1.00 0.00 H new ATOM 0 HG23 THR A 10 -2.539 1.256 -1.008 1.00 0.00 H new ATOM 128 N SER A 11 -6.065 4.655 -0.585 1.00 0.00 N ATOM 129 CA SER A 11 -6.907 5.836 -0.673 1.00 0.00 C ATOM 130 C SER A 11 -6.976 6.533 0.688 1.00 0.00 C ATOM 131 O SER A 11 -6.818 7.749 0.776 1.00 0.00 O ATOM 132 CB SER A 11 -8.313 5.475 -1.156 1.00 0.00 C ATOM 133 OG SER A 11 -9.178 6.607 -1.173 1.00 0.00 O ATOM 0 H SER A 11 -6.484 3.804 -0.958 1.00 0.00 H new ATOM 0 HA SER A 11 -6.466 6.517 -1.401 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.254 5.049 -2.157 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.733 4.707 -0.507 1.00 0.00 H new ATOM 0 HG SER A 11 -10.065 6.336 -1.488 1.00 0.00 H new ATOM 138 N GLN A 12 -7.211 5.730 1.717 1.00 0.00 N ATOM 139 CA GLN A 12 -7.389 6.264 3.056 1.00 0.00 C ATOM 140 C GLN A 12 -6.096 6.922 3.541 1.00 0.00 C ATOM 141 O GLN A 12 -6.119 8.040 4.052 1.00 0.00 O ATOM 142 CB GLN A 12 -7.845 5.171 4.025 1.00 0.00 C ATOM 143 CG GLN A 12 -8.280 5.771 5.364 1.00 0.00 C ATOM 144 CD GLN A 12 -8.972 4.723 6.236 1.00 0.00 C ATOM 145 OE1 GLN A 12 -8.885 3.528 6.003 1.00 0.00 O ATOM 146 NE2 GLN A 12 -9.662 5.235 7.252 1.00 0.00 N ATOM 0 H GLN A 12 -7.282 4.715 1.649 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.170 7.024 3.023 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.673 4.613 3.586 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.033 4.462 4.187 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -7.411 6.168 5.888 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -8.957 6.608 5.189 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -9.693 6.245 7.390 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.160 4.617 7.893 1.00 0.00 H new ATOM 153 N CYS A 13 -5.000 6.199 3.364 1.00 0.00 N ATOM 154 CA CYS A 13 -3.726 6.624 3.920 1.00 0.00 C ATOM 155 C CYS A 13 -3.240 7.842 3.132 1.00 0.00 C ATOM 156 O CYS A 13 -2.525 8.688 3.667 1.00 0.00 O ATOM 157 CB CYS A 13 -2.698 5.490 3.910 1.00 0.00 C ATOM 158 SG CYS A 13 -3.311 3.894 4.561 1.00 0.00 S ATOM 0 H CYS A 13 -4.968 5.322 2.844 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.857 6.899 4.967 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.352 5.341 2.887 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.833 5.798 4.497 1.00 0.00 H new ATOM 162 N GLN A 14 -3.647 7.893 1.872 1.00 0.00 N ATOM 163 CA GLN A 14 -3.223 8.967 0.991 1.00 0.00 C ATOM 164 C GLN A 14 -4.016 10.241 1.287 1.00 0.00 C ATOM 165 O GLN A 14 -3.479 11.345 1.207 1.00 0.00 O ATOM 166 CB GLN A 14 -3.365 8.561 -0.477 1.00 0.00 C ATOM 167 CG GLN A 14 -2.056 7.975 -1.013 1.00 0.00 C ATOM 168 CD GLN A 14 -2.320 7.026 -2.184 1.00 0.00 C ATOM 169 OE1 GLN A 14 -1.770 5.941 -2.273 1.00 0.00 O ATOM 170 NE2 GLN A 14 -3.190 7.493 -3.074 1.00 0.00 N ATOM 0 H GLN A 14 -4.266 7.207 1.440 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.168 9.168 1.177 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.165 7.828 -0.579 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.650 9.429 -1.072 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.397 8.781 -1.335 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.539 7.440 -0.216 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.615 8.411 -2.939 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.433 6.934 -3.892 1.00 0.00 H new ATOM 177 N MET A 15 -5.283 10.047 1.622 1.00 0.00 N ATOM 178 CA MET A 15 -6.132 11.158 2.019 1.00 0.00 C ATOM 179 C MET A 15 -5.705 11.717 3.377 1.00 0.00 C ATOM 180 O MET A 15 -5.649 12.930 3.564 1.00 0.00 O ATOM 181 CB MET A 15 -7.586 10.688 2.093 1.00 0.00 C ATOM 182 CG MET A 15 -8.160 10.456 0.694 1.00 0.00 C ATOM 183 SD MET A 15 -8.762 11.995 0.019 1.00 0.00 S ATOM 184 CE MET A 15 -9.555 11.394 -1.463 1.00 0.00 C ATOM 0 H MET A 15 -5.743 9.136 1.627 1.00 0.00 H new ATOM 0 HA MET A 15 -6.034 11.949 1.276 1.00 0.00 H new ATOM 0 HB2 MET A 15 -7.645 9.766 2.671 1.00 0.00 H new ATOM 0 HB3 MET A 15 -8.186 11.432 2.617 1.00 0.00 H new ATOM 0 HG2 MET A 15 -7.393 10.039 0.042 1.00 0.00 H new ATOM 0 HG3 MET A 15 -8.970 9.728 0.740 1.00 0.00 H new ATOM 0 HE1 MET A 15 -9.988 12.232 -2.009 1.00 0.00 H new ATOM 0 HE2 MET A 15 -8.819 10.892 -2.092 1.00 0.00 H new ATOM 0 HE3 MET A 15 -10.343 10.690 -1.194 1.00 0.00 H new ATOM 192 N GLN A 16 -5.414 10.802 4.292 1.00 0.00 N ATOM 193 CA GLN A 16 -5.251 11.167 5.689 1.00 0.00 C ATOM 194 C GLN A 16 -4.087 12.147 5.849 1.00 0.00 C ATOM 195 O GLN A 16 -4.250 13.221 6.425 1.00 0.00 O ATOM 196 CB GLN A 16 -5.046 9.925 6.559 1.00 0.00 C ATOM 197 CG GLN A 16 -6.386 9.270 6.902 1.00 0.00 C ATOM 198 CD GLN A 16 -7.135 10.078 7.964 1.00 0.00 C ATOM 199 OE1 GLN A 16 -6.554 10.810 8.748 1.00 0.00 O ATOM 200 NE2 GLN A 16 -8.453 9.903 7.945 1.00 0.00 N ATOM 0 H GLN A 16 -5.287 9.810 4.093 1.00 0.00 H new ATOM 0 HA GLN A 16 -6.163 11.659 6.025 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.411 9.210 6.035 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.526 10.201 7.477 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -6.997 9.190 6.003 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -6.217 8.256 7.264 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -8.874 9.275 7.261 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -9.043 10.397 8.615 1.00 0.00 H new ATOM 207 N HIS A 17 -2.937 11.741 5.329 1.00 0.00 N ATOM 208 CA HIS A 17 -1.696 12.436 5.625 1.00 0.00 C ATOM 209 C HIS A 17 -0.672 12.147 4.525 1.00 0.00 C ATOM 210 O HIS A 17 0.213 11.311 4.700 1.00 0.00 O ATOM 211 CB HIS A 17 -1.186 12.068 7.020 1.00 0.00 C ATOM 212 CG HIS A 17 -1.501 10.651 7.436 1.00 0.00 C ATOM 213 ND1 HIS A 17 -1.518 9.494 6.714 1.00 0.00 N flip ATOM 214 CD2 HIS A 17 -1.848 10.309 8.731 1.00 0.00 C flip ATOM 215 CE1 HIS A 17 -1.855 8.499 7.525 1.00 0.00 C flip ATOM 216 NE2 HIS A 17 -2.061 9.002 8.776 1.00 0.00 N flip ATOM 0 H HIS A 17 -2.839 10.940 4.705 1.00 0.00 H new ATOM 0 HA HIS A 17 -1.872 13.512 5.638 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -0.106 12.213 7.051 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -1.620 12.754 7.747 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -1.931 10.992 9.564 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -1.950 7.461 7.241 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -2.331 8.466 9.601 1.00 0.00 H new ATOM 223 N LYS A 18 -0.828 12.855 3.416 1.00 0.00 N ATOM 224 CA LYS A 18 -0.082 12.532 2.212 1.00 0.00 C ATOM 225 C LYS A 18 -0.360 13.592 1.144 1.00 0.00 C ATOM 226 O LYS A 18 -1.351 13.504 0.420 1.00 0.00 O ATOM 227 CB LYS A 18 -0.391 11.104 1.756 1.00 0.00 C ATOM 228 CG LYS A 18 0.791 10.172 2.033 1.00 0.00 C ATOM 229 CD LYS A 18 1.514 9.803 0.737 1.00 0.00 C ATOM 230 CE LYS A 18 2.205 11.026 0.128 1.00 0.00 C ATOM 231 NZ LYS A 18 3.442 11.347 0.876 1.00 0.00 N ATOM 0 H LYS A 18 -1.460 13.651 3.326 1.00 0.00 H new ATOM 0 HA LYS A 18 0.989 12.553 2.412 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.277 10.737 2.274 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.620 11.100 0.690 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.488 10.656 2.717 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.437 9.267 2.526 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.252 9.026 0.936 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.801 9.390 0.023 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.445 10.833 -0.918 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.529 11.881 0.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.835 12.245 0.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.222 11.435 1.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.138 10.587 0.738 1.00 0.00 H new ATOM 240 N ASN A 19 0.530 14.570 1.080 1.00 0.00 N ATOM 241 CA ASN A 19 0.268 15.772 0.308 1.00 0.00 C ATOM 242 C ASN A 19 0.213 15.416 -1.180 1.00 0.00 C ATOM 243 O ASN A 19 -0.597 15.966 -1.925 1.00 0.00 O ATOM 244 CB ASN A 19 1.377 16.808 0.504 1.00 0.00 C ATOM 245 CG ASN A 19 0.925 18.192 0.036 1.00 0.00 C ATOM 246 OD1 ASN A 19 0.370 18.978 0.785 1.00 0.00 O ATOM 247 ND2 ASN A 19 1.193 18.444 -1.242 1.00 0.00 N ATOM 0 H ASN A 19 1.435 14.555 1.551 1.00 0.00 H new ATOM 0 HA ASN A 19 -0.680 16.190 0.648 1.00 0.00 H new ATOM 0 HB2 ASN A 19 1.658 16.850 1.556 1.00 0.00 H new ATOM 0 HB3 ASN A 19 2.265 16.505 -0.051 1.00 0.00 H new ATOM 0 HD21 ASN A 19 0.931 19.341 -1.651 1.00 0.00 H new ATOM 0 HD22 ASN A 19 1.661 17.740 -1.813 1.00 0.00 H new ATOM 252 N CYS A 20 1.086 14.497 -1.568 1.00 0.00 N ATOM 253 CA CYS A 20 1.206 14.122 -2.966 1.00 0.00 C ATOM 254 C CYS A 20 0.004 13.250 -3.334 1.00 0.00 C ATOM 255 O CYS A 20 -0.492 13.311 -4.458 1.00 0.00 O ATOM 256 CB CYS A 20 2.532 13.415 -3.250 1.00 0.00 C ATOM 257 SG CYS A 20 4.014 14.273 -2.604 1.00 0.00 S ATOM 0 H CYS A 20 1.717 14.001 -0.938 1.00 0.00 H new ATOM 0 HA CYS A 20 1.207 15.018 -3.587 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.493 12.414 -2.820 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.640 13.295 -4.328 1.00 0.00 H new ATOM 261 N GLU A 21 -0.432 12.458 -2.364 1.00 0.00 N ATOM 262 CA GLU A 21 -1.695 11.752 -2.485 1.00 0.00 C ATOM 263 C GLU A 21 -1.608 10.692 -3.586 1.00 0.00 C ATOM 264 O GLU A 21 -2.565 10.485 -4.331 1.00 0.00 O ATOM 265 CB GLU A 21 -2.844 12.727 -2.752 1.00 0.00 C ATOM 266 CG GLU A 21 -4.179 12.139 -2.290 1.00 0.00 C ATOM 267 CD GLU A 21 -5.340 13.070 -2.647 1.00 0.00 C ATOM 268 OE1 GLU A 21 -5.112 14.199 -3.106 1.00 0.00 O ATOM 269 OE2 GLU A 21 -6.516 12.584 -2.431 1.00 0.00 O ATOM 0 H GLU A 21 0.068 12.290 -1.491 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.900 11.249 -1.540 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.657 13.667 -2.232 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.892 12.956 -3.817 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -4.332 11.165 -2.755 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.156 11.977 -1.212 1.00 0.00 H new ATOM 275 N ASP A 22 -0.452 10.049 -3.654 1.00 0.00 N ATOM 276 CA ASP A 22 -0.221 9.027 -4.661 1.00 0.00 C ATOM 277 C ASP A 22 0.506 7.843 -4.023 1.00 0.00 C ATOM 278 O ASP A 22 1.130 7.986 -2.973 1.00 0.00 O ATOM 279 CB ASP A 22 0.651 9.562 -5.798 1.00 0.00 C ATOM 280 CG ASP A 22 0.526 11.064 -6.058 1.00 0.00 C ATOM 281 OD1 ASP A 22 1.522 11.803 -6.026 1.00 0.00 O ATOM 282 OD2 ASP A 22 -0.671 11.477 -6.307 1.00 0.00 O ATOM 0 H ASP A 22 0.336 10.216 -3.028 1.00 0.00 H new ATOM 0 HA ASP A 22 -1.188 8.723 -5.061 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.693 9.333 -5.575 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.396 9.028 -6.713 1.00 0.00 H new ATOM 287 N ALA A 23 0.400 6.699 -4.684 1.00 0.00 N ATOM 288 CA ALA A 23 1.364 5.629 -4.486 1.00 0.00 C ATOM 289 C ALA A 23 2.554 5.840 -5.423 1.00 0.00 C ATOM 290 O ALA A 23 2.524 6.720 -6.283 1.00 0.00 O ATOM 291 CB ALA A 23 0.679 4.279 -4.707 1.00 0.00 C ATOM 0 H ALA A 23 -0.338 6.490 -5.356 1.00 0.00 H new ATOM 0 HA ALA A 23 1.744 5.639 -3.465 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.401 3.476 -4.559 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -0.140 4.166 -3.997 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.287 4.232 -5.723 1.00 0.00 H new ATOM 297 N ASN A 24 3.574 5.018 -5.227 1.00 0.00 N ATOM 298 CA ASN A 24 4.812 5.170 -5.973 1.00 0.00 C ATOM 299 C ASN A 24 5.104 6.659 -6.171 1.00 0.00 C ATOM 300 O ASN A 24 5.473 7.083 -7.264 1.00 0.00 O ATOM 301 CB ASN A 24 4.704 4.522 -7.355 1.00 0.00 C ATOM 302 CG ASN A 24 3.478 5.040 -8.110 1.00 0.00 C ATOM 303 OD1 ASN A 24 2.375 4.327 -7.904 1.00 0.00 O flip ATOM 304 ND2 ASN A 24 3.530 6.023 -8.831 1.00 0.00 N flip ATOM 0 H ASN A 24 3.569 4.244 -4.562 1.00 0.00 H new ATOM 0 HA ASN A 24 5.608 4.686 -5.408 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.605 4.732 -7.931 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.639 3.439 -7.249 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.410 6.525 -8.946 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.693 6.342 -9.319 1.00 0.00 H new ATOM 309 N GLY A 25 4.930 7.411 -5.094 1.00 0.00 N ATOM 310 CA GLY A 25 5.118 8.851 -5.148 1.00 0.00 C ATOM 311 C GLY A 25 5.071 9.463 -3.747 1.00 0.00 C ATOM 312 O GLY A 25 4.033 9.434 -3.088 1.00 0.00 O ATOM 0 H GLY A 25 4.661 7.050 -4.179 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.075 9.079 -5.616 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.344 9.299 -5.771 1.00 0.00 H new ATOM 316 N CYS A 26 6.208 10.003 -3.334 1.00 0.00 N ATOM 317 CA CYS A 26 6.349 10.503 -1.977 1.00 0.00 C ATOM 318 C CYS A 26 6.069 9.352 -1.009 1.00 0.00 C ATOM 319 O CYS A 26 5.317 9.513 -0.048 1.00 0.00 O ATOM 320 CB CYS A 26 5.435 11.703 -1.718 1.00 0.00 C ATOM 321 SG CYS A 26 5.574 13.053 -2.945 1.00 0.00 S ATOM 0 H CYS A 26 7.040 10.105 -3.915 1.00 0.00 H new ATOM 0 HA CYS A 26 7.366 10.865 -1.824 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.402 11.357 -1.695 1.00 0.00 H new ATOM 0 HB3 CYS A 26 5.658 12.105 -0.730 1.00 0.00 H new ATOM 325 N ASP A 27 6.687 8.216 -1.295 1.00 0.00 N ATOM 326 CA ASP A 27 6.457 7.019 -0.506 1.00 0.00 C ATOM 327 C ASP A 27 7.145 7.170 0.853 1.00 0.00 C ATOM 328 O ASP A 27 8.260 6.688 1.045 1.00 0.00 O ATOM 329 CB ASP A 27 7.040 5.784 -1.195 1.00 0.00 C ATOM 330 CG ASP A 27 6.295 5.335 -2.454 1.00 0.00 C ATOM 331 OD1 ASP A 27 5.245 5.891 -2.809 1.00 0.00 O ATOM 332 OD2 ASP A 27 6.842 4.356 -3.092 1.00 0.00 O ATOM 0 H ASP A 27 7.348 8.099 -2.063 1.00 0.00 H new ATOM 0 HA ASP A 27 5.380 6.893 -0.391 1.00 0.00 H new ATOM 0 HB2 ASP A 27 8.078 5.989 -1.458 1.00 0.00 H new ATOM 0 HB3 ASP A 27 7.049 4.959 -0.483 1.00 0.00 H new ATOM 337 N THR A 28 6.452 7.841 1.760 1.00 0.00 N ATOM 338 CA THR A 28 6.945 7.993 3.118 1.00 0.00 C ATOM 339 C THR A 28 5.915 7.468 4.120 1.00 0.00 C ATOM 340 O THR A 28 6.208 6.564 4.902 1.00 0.00 O ATOM 341 CB THR A 28 7.304 9.464 3.330 1.00 0.00 C ATOM 342 OG1 THR A 28 8.456 9.662 2.513 1.00 0.00 O ATOM 343 CG2 THR A 28 7.801 9.747 4.749 1.00 0.00 C ATOM 0 H THR A 28 5.552 8.286 1.581 1.00 0.00 H new ATOM 0 HA THR A 28 7.844 7.399 3.281 1.00 0.00 H new ATOM 0 HB THR A 28 6.432 10.084 3.120 1.00 0.00 H new ATOM 0 HG1 THR A 28 8.755 10.592 2.589 1.00 0.00 H new ATOM 0 HG21 THR A 28 8.042 10.806 4.846 1.00 0.00 H new ATOM 0 HG22 THR A 28 7.023 9.485 5.466 1.00 0.00 H new ATOM 0 HG23 THR A 28 8.693 9.152 4.948 1.00 0.00 H new ATOM 351 N ILE A 29 4.730 8.059 4.067 1.00 0.00 N ATOM 352 CA ILE A 29 3.696 7.751 5.039 1.00 0.00 C ATOM 353 C ILE A 29 2.862 6.572 4.535 1.00 0.00 C ATOM 354 O ILE A 29 2.559 5.651 5.293 1.00 0.00 O ATOM 355 CB ILE A 29 2.868 8.998 5.355 1.00 0.00 C ATOM 356 CG1 ILE A 29 3.668 9.985 6.208 1.00 0.00 C ATOM 357 CG2 ILE A 29 1.537 8.624 6.010 1.00 0.00 C ATOM 358 CD1 ILE A 29 3.682 9.555 7.676 1.00 0.00 C ATOM 0 H ILE A 29 4.464 8.750 3.365 1.00 0.00 H new ATOM 0 HA ILE A 29 4.143 7.445 5.985 1.00 0.00 H new ATOM 0 HB ILE A 29 2.634 9.498 4.415 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.690 10.049 5.834 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.234 10.981 6.121 1.00 0.00 H new ATOM 0 HG21 ILE A 29 0.969 9.530 6.224 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.965 7.988 5.334 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.727 8.087 6.940 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.257 10.273 8.260 1.00 0.00 H new ATOM 0 HD12 ILE A 29 2.660 9.516 8.053 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.139 8.569 7.762 1.00 0.00 H new ATOM 368 N ILE A 30 2.513 6.638 3.258 1.00 0.00 N ATOM 369 CA ILE A 30 1.879 5.510 2.597 1.00 0.00 C ATOM 370 C ILE A 30 2.742 4.261 2.784 1.00 0.00 C ATOM 371 O ILE A 30 2.221 3.151 2.876 1.00 0.00 O ATOM 372 CB ILE A 30 1.588 5.844 1.131 1.00 0.00 C ATOM 373 CG1 ILE A 30 0.642 4.813 0.512 1.00 0.00 C ATOM 374 CG2 ILE A 30 2.886 5.982 0.333 1.00 0.00 C ATOM 375 CD1 ILE A 30 0.654 4.905 -1.015 1.00 0.00 C ATOM 0 H ILE A 30 2.657 7.455 2.664 1.00 0.00 H new ATOM 0 HA ILE A 30 0.911 5.298 3.051 1.00 0.00 H new ATOM 0 HB ILE A 30 1.082 6.809 1.094 1.00 0.00 H new ATOM 0 HG12 ILE A 30 0.938 3.811 0.822 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -0.370 4.975 0.882 1.00 0.00 H new ATOM 0 HG21 ILE A 30 2.652 6.219 -0.705 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.492 6.781 0.760 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.440 5.044 0.375 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.027 4.162 -1.430 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.334 5.901 -1.322 1.00 0.00 H new ATOM 0 HD13 ILE A 30 1.663 4.718 -1.383 1.00 0.00 H new ATOM 385 N GLU A 31 4.047 4.485 2.835 1.00 0.00 N ATOM 386 CA GLU A 31 4.999 3.399 2.686 1.00 0.00 C ATOM 387 C GLU A 31 4.704 2.290 3.698 1.00 0.00 C ATOM 388 O GLU A 31 4.659 1.114 3.340 1.00 0.00 O ATOM 389 CB GLU A 31 6.436 3.905 2.831 1.00 0.00 C ATOM 390 CG GLU A 31 7.441 2.775 2.599 1.00 0.00 C ATOM 391 CD GLU A 31 8.874 3.311 2.578 1.00 0.00 C ATOM 392 OE1 GLU A 31 9.468 3.450 1.499 1.00 0.00 O ATOM 393 OE2 GLU A 31 9.369 3.588 3.736 1.00 0.00 O ATOM 0 H GLU A 31 4.467 5.404 2.978 1.00 0.00 H new ATOM 0 HA GLU A 31 4.893 2.986 1.683 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.616 4.709 2.117 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.579 4.325 3.827 1.00 0.00 H new ATOM 0 HG2 GLU A 31 7.340 2.027 3.385 1.00 0.00 H new ATOM 0 HG3 GLU A 31 7.222 2.277 1.655 1.00 0.00 H new ATOM 399 N GLU A 32 4.508 2.704 4.941 1.00 0.00 N ATOM 400 CA GLU A 32 4.244 1.759 6.012 1.00 0.00 C ATOM 401 C GLU A 32 2.797 1.268 5.941 1.00 0.00 C ATOM 402 O GLU A 32 2.508 0.122 6.282 1.00 0.00 O ATOM 403 CB GLU A 32 4.545 2.379 7.378 1.00 0.00 C ATOM 404 CG GLU A 32 4.447 1.332 8.489 1.00 0.00 C ATOM 405 CD GLU A 32 4.939 1.899 9.823 1.00 0.00 C ATOM 406 OE1 GLU A 32 6.063 1.596 10.249 1.00 0.00 O ATOM 407 OE2 GLU A 32 4.107 2.683 10.421 1.00 0.00 O ATOM 0 H GLU A 32 4.527 3.682 5.230 1.00 0.00 H new ATOM 0 HA GLU A 32 4.906 0.902 5.885 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.544 2.815 7.371 1.00 0.00 H new ATOM 0 HB3 GLU A 32 3.845 3.190 7.575 1.00 0.00 H new ATOM 0 HG2 GLU A 32 3.414 1.000 8.590 1.00 0.00 H new ATOM 0 HG3 GLU A 32 5.039 0.457 8.222 1.00 0.00 H new ATOM 413 N CYS A 33 1.924 2.160 5.493 1.00 0.00 N ATOM 414 CA CYS A 33 0.515 1.828 5.362 1.00 0.00 C ATOM 415 C CYS A 33 0.369 0.787 4.252 1.00 0.00 C ATOM 416 O CYS A 33 -0.543 -0.039 4.286 1.00 0.00 O ATOM 417 CB CYS A 33 -0.337 3.071 5.097 1.00 0.00 C ATOM 418 SG CYS A 33 -2.045 2.983 5.744 1.00 0.00 S ATOM 0 H CYS A 33 2.166 3.112 5.216 1.00 0.00 H new ATOM 0 HA CYS A 33 0.148 1.411 6.300 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.159 3.935 5.538 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.379 3.243 4.021 1.00 0.00 H new ATOM 422 N LYS A 34 1.279 0.860 3.291 1.00 0.00 N ATOM 423 CA LYS A 34 1.086 0.177 2.023 1.00 0.00 C ATOM 424 C LYS A 34 1.214 -1.332 2.237 1.00 0.00 C ATOM 425 O LYS A 34 0.218 -2.053 2.211 1.00 0.00 O ATOM 426 CB LYS A 34 2.042 0.733 0.966 1.00 0.00 C ATOM 427 CG LYS A 34 1.837 0.033 -0.379 1.00 0.00 C ATOM 428 CD LYS A 34 2.750 0.629 -1.453 1.00 0.00 C ATOM 429 CE LYS A 34 4.164 0.055 -1.351 1.00 0.00 C ATOM 430 NZ LYS A 34 4.226 -1.282 -1.983 1.00 0.00 N ATOM 0 H LYS A 34 2.152 1.382 3.365 1.00 0.00 H new ATOM 0 HA LYS A 34 0.082 0.360 1.639 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.880 1.805 0.851 1.00 0.00 H new ATOM 0 HB3 LYS A 34 3.072 0.600 1.296 1.00 0.00 H new ATOM 0 HG2 LYS A 34 2.042 -1.032 -0.273 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.796 0.129 -0.688 1.00 0.00 H new ATOM 0 HD2 LYS A 34 2.339 0.420 -2.441 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.785 1.713 -1.345 1.00 0.00 H new ATOM 0 HE2 LYS A 34 4.872 0.727 -1.837 1.00 0.00 H new ATOM 0 HE3 LYS A 34 4.459 -0.017 -0.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 4.961 -1.852 -1.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 3.306 -1.756 -1.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 4.455 -1.179 -2.992 1.00 0.00 H new ATOM 439 N THR A 35 2.450 -1.766 2.440 1.00 0.00 N ATOM 440 CA THR A 35 2.765 -3.183 2.377 1.00 0.00 C ATOM 441 C THR A 35 1.903 -3.965 3.369 1.00 0.00 C ATOM 442 O THR A 35 1.627 -5.146 3.161 1.00 0.00 O ATOM 443 CB THR A 35 4.267 -3.344 2.619 1.00 0.00 C ATOM 444 OG1 THR A 35 4.864 -2.903 1.402 1.00 0.00 O ATOM 445 CG2 THR A 35 4.689 -4.811 2.731 1.00 0.00 C ATOM 0 H THR A 35 3.245 -1.161 2.648 1.00 0.00 H new ATOM 0 HA THR A 35 2.533 -3.597 1.396 1.00 0.00 H new ATOM 0 HB THR A 35 4.546 -2.816 3.531 1.00 0.00 H new ATOM 0 HG1 THR A 35 5.839 -2.972 1.472 1.00 0.00 H new ATOM 0 HG21 THR A 35 5.764 -4.868 2.902 1.00 0.00 H new ATOM 0 HG22 THR A 35 4.163 -5.278 3.564 1.00 0.00 H new ATOM 0 HG23 THR A 35 4.441 -5.333 1.807 1.00 0.00 H new ATOM 453 N SER A 36 1.501 -3.277 4.428 1.00 0.00 N ATOM 454 CA SER A 36 0.653 -3.885 5.439 1.00 0.00 C ATOM 455 C SER A 36 -0.436 -4.726 4.771 1.00 0.00 C ATOM 456 O SER A 36 -0.526 -5.931 5.005 1.00 0.00 O ATOM 457 CB SER A 36 0.024 -2.822 6.341 1.00 0.00 C ATOM 458 OG SER A 36 0.999 -2.145 7.129 1.00 0.00 O ATOM 0 H SER A 36 1.747 -2.304 4.608 1.00 0.00 H new ATOM 0 HA SER A 36 1.272 -4.531 6.061 1.00 0.00 H new ATOM 0 HB2 SER A 36 -0.513 -2.098 5.728 1.00 0.00 H new ATOM 0 HB3 SER A 36 -0.710 -3.291 6.997 1.00 0.00 H new ATOM 0 HG SER A 36 1.365 -1.392 6.620 1.00 0.00 H new ATOM 463 N MET A 37 -1.237 -4.059 3.954 1.00 0.00 N ATOM 464 CA MET A 37 -2.374 -4.709 3.324 1.00 0.00 C ATOM 465 C MET A 37 -2.048 -5.113 1.885 1.00 0.00 C ATOM 466 O MET A 37 -2.637 -6.052 1.351 1.00 0.00 O ATOM 467 CB MET A 37 -3.572 -3.757 3.327 1.00 0.00 C ATOM 468 CG MET A 37 -4.020 -3.445 4.757 1.00 0.00 C ATOM 469 SD MET A 37 -4.705 -4.909 5.515 1.00 0.00 S ATOM 470 CE MET A 37 -4.806 -4.361 7.211 1.00 0.00 C ATOM 0 H MET A 37 -1.121 -3.075 3.713 1.00 0.00 H new ATOM 0 HA MET A 37 -2.612 -5.610 3.889 1.00 0.00 H new ATOM 0 HB2 MET A 37 -3.307 -2.832 2.815 1.00 0.00 H new ATOM 0 HB3 MET A 37 -4.397 -4.203 2.773 1.00 0.00 H new ATOM 0 HG2 MET A 37 -3.174 -3.085 5.342 1.00 0.00 H new ATOM 0 HG3 MET A 37 -4.764 -2.648 4.748 1.00 0.00 H new ATOM 0 HE1 MET A 37 -5.217 -5.160 7.828 1.00 0.00 H new ATOM 0 HE2 MET A 37 -3.810 -4.101 7.569 1.00 0.00 H new ATOM 0 HE3 MET A 37 -5.453 -3.486 7.273 1.00 0.00 H new ATOM 478 N VAL A 38 -1.109 -4.386 1.298 1.00 0.00 N ATOM 479 CA VAL A 38 -0.832 -4.525 -0.122 1.00 0.00 C ATOM 480 C VAL A 38 -0.041 -5.814 -0.358 1.00 0.00 C ATOM 481 O VAL A 38 0.192 -6.202 -1.502 1.00 0.00 O ATOM 482 CB VAL A 38 -0.112 -3.278 -0.639 1.00 0.00 C ATOM 483 CG1 VAL A 38 0.598 -3.565 -1.964 1.00 0.00 C ATOM 484 CG2 VAL A 38 -1.084 -2.104 -0.782 1.00 0.00 C ATOM 0 H VAL A 38 -0.530 -3.698 1.780 1.00 0.00 H new ATOM 0 HA VAL A 38 -1.761 -4.605 -0.687 1.00 0.00 H new ATOM 0 HB VAL A 38 0.645 -3.000 0.094 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.102 -2.662 -2.310 1.00 0.00 H new ATOM 0 HG12 VAL A 38 1.332 -4.358 -1.819 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -0.134 -3.880 -2.708 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -0.547 -1.230 -1.151 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -1.873 -2.369 -1.485 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -1.525 -1.876 0.189 1.00 0.00 H new ATOM 494 N GLU A 39 0.350 -6.441 0.742 1.00 0.00 N ATOM 495 CA GLU A 39 0.888 -7.789 0.683 1.00 0.00 C ATOM 496 C GLU A 39 -0.078 -8.715 -0.059 1.00 0.00 C ATOM 497 O GLU A 39 0.347 -9.665 -0.715 1.00 0.00 O ATOM 498 CB GLU A 39 1.187 -8.321 2.086 1.00 0.00 C ATOM 499 CG GLU A 39 2.426 -9.219 2.079 1.00 0.00 C ATOM 500 CD GLU A 39 3.706 -8.387 1.977 1.00 0.00 C ATOM 501 OE1 GLU A 39 4.287 -8.015 3.008 1.00 0.00 O ATOM 502 OE2 GLU A 39 4.094 -8.130 0.774 1.00 0.00 O ATOM 0 H GLU A 39 0.305 -6.040 1.679 1.00 0.00 H new ATOM 0 HA GLU A 39 1.828 -7.760 0.132 1.00 0.00 H new ATOM 0 HB2 GLU A 39 1.342 -7.487 2.770 1.00 0.00 H new ATOM 0 HB3 GLU A 39 0.329 -8.882 2.457 1.00 0.00 H new ATOM 0 HG2 GLU A 39 2.450 -9.819 2.989 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.372 -9.913 1.240 1.00 0.00 H new ATOM 508 N ARG A 40 -1.360 -8.404 0.068 1.00 0.00 N ATOM 509 CA ARG A 40 -2.386 -9.153 -0.639 1.00 0.00 C ATOM 510 C ARG A 40 -2.457 -8.706 -2.101 1.00 0.00 C ATOM 511 O ARG A 40 -2.737 -9.512 -2.986 1.00 0.00 O ATOM 512 CB ARG A 40 -3.756 -8.961 0.013 1.00 0.00 C ATOM 513 CG ARG A 40 -4.855 -9.634 -0.811 1.00 0.00 C ATOM 514 CD ARG A 40 -6.175 -9.672 -0.038 1.00 0.00 C ATOM 515 NE ARG A 40 -6.086 -10.650 1.069 1.00 0.00 N ATOM 516 CZ ARG A 40 -7.056 -10.843 1.988 1.00 0.00 C ATOM 517 NH1 ARG A 40 -8.213 -10.152 1.918 1.00 0.00 N ATOM 518 NH2 ARG A 40 -6.855 -11.718 2.955 1.00 0.00 N ATOM 0 H ARG A 40 -1.712 -7.644 0.650 1.00 0.00 H new ATOM 0 HA ARG A 40 -2.118 -10.209 -0.591 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.745 -9.378 1.020 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.970 -7.897 0.111 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.994 -9.095 -1.748 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.551 -10.649 -1.069 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.403 -8.682 0.358 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.991 -9.943 -0.708 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.239 -11.213 1.142 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.360 -9.478 1.167 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.941 -10.304 2.616 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -5.977 -12.236 3.000 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -7.577 -11.876 3.658 1.00 0.00 H new ATOM 528 N CYS A 41 -2.199 -7.424 -2.307 1.00 0.00 N ATOM 529 CA CYS A 41 -2.275 -6.850 -3.640 1.00 0.00 C ATOM 530 C CYS A 41 -0.871 -6.856 -4.246 1.00 0.00 C ATOM 531 O CYS A 41 -0.588 -6.100 -5.175 1.00 0.00 O ATOM 532 CB CYS A 41 -2.881 -5.445 -3.618 1.00 0.00 C ATOM 533 SG CYS A 41 -4.607 -5.363 -3.016 1.00 0.00 S ATOM 0 H CYS A 41 -1.937 -6.766 -1.573 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.940 -7.451 -4.260 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.261 -4.807 -2.988 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.843 -5.032 -4.626 1.00 0.00 H new ATOM 537 N GLN A 42 -0.027 -7.719 -3.697 1.00 0.00 N ATOM 538 CA GLN A 42 1.384 -7.711 -4.046 1.00 0.00 C ATOM 539 C GLN A 42 1.556 -7.822 -5.562 1.00 0.00 C ATOM 540 O GLN A 42 2.454 -7.207 -6.135 1.00 0.00 O ATOM 541 CB GLN A 42 2.132 -8.833 -3.325 1.00 0.00 C ATOM 542 CG GLN A 42 3.612 -8.843 -3.713 1.00 0.00 C ATOM 543 CD GLN A 42 4.409 -9.792 -2.815 1.00 0.00 C ATOM 544 OE1 GLN A 42 4.768 -9.472 -1.694 1.00 0.00 O ATOM 545 NE2 GLN A 42 4.662 -10.974 -3.369 1.00 0.00 N ATOM 0 H GLN A 42 -0.293 -8.428 -3.014 1.00 0.00 H new ATOM 0 HA GLN A 42 1.815 -6.764 -3.720 1.00 0.00 H new ATOM 0 HB2 GLN A 42 2.036 -8.705 -2.247 1.00 0.00 H new ATOM 0 HB3 GLN A 42 1.681 -9.794 -3.573 1.00 0.00 H new ATOM 0 HG2 GLN A 42 3.716 -9.149 -4.754 1.00 0.00 H new ATOM 0 HG3 GLN A 42 4.019 -7.835 -3.634 1.00 0.00 H new ATOM 0 HE21 GLN A 42 4.332 -11.176 -4.313 1.00 0.00 H new ATOM 0 HE22 GLN A 42 5.186 -11.679 -2.850 1.00 0.00 H new ATOM 552 N ASN A 43 0.681 -8.610 -6.170 1.00 0.00 N ATOM 553 CA ASN A 43 0.773 -8.871 -7.596 1.00 0.00 C ATOM 554 C ASN A 43 0.332 -7.625 -8.368 1.00 0.00 C ATOM 555 O ASN A 43 0.877 -7.323 -9.427 1.00 0.00 O ATOM 556 CB ASN A 43 -0.141 -10.028 -8.004 1.00 0.00 C ATOM 557 CG ASN A 43 0.177 -10.504 -9.423 1.00 0.00 C ATOM 558 OD1 ASN A 43 1.310 -10.484 -9.872 1.00 0.00 O ATOM 559 ND2 ASN A 43 -0.885 -10.932 -10.100 1.00 0.00 N ATOM 0 H ASN A 43 -0.095 -9.076 -5.700 1.00 0.00 H new ATOM 0 HA ASN A 43 1.807 -9.130 -7.825 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.021 -10.855 -7.304 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.182 -9.711 -7.948 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -0.778 -11.271 -11.056 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -1.807 -10.922 -9.663 1.00 0.00 H new ATOM 564 N GLN A 44 -0.651 -6.937 -7.805 1.00 0.00 N ATOM 565 CA GLN A 44 -1.293 -5.840 -8.508 1.00 0.00 C ATOM 566 C GLN A 44 -0.494 -4.549 -8.318 1.00 0.00 C ATOM 567 O GLN A 44 -0.017 -3.962 -9.288 1.00 0.00 O ATOM 568 CB GLN A 44 -2.739 -5.662 -8.043 1.00 0.00 C ATOM 569 CG GLN A 44 -3.683 -5.501 -9.236 1.00 0.00 C ATOM 570 CD GLN A 44 -3.660 -4.065 -9.764 1.00 0.00 C ATOM 571 OE1 GLN A 44 -2.681 -3.347 -9.640 1.00 0.00 O ATOM 572 NE2 GLN A 44 -4.789 -3.688 -10.356 1.00 0.00 N ATOM 0 H GLN A 44 -1.018 -7.118 -6.871 1.00 0.00 H new ATOM 0 HA GLN A 44 -1.315 -6.079 -9.571 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -3.042 -6.524 -7.449 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -2.812 -4.787 -7.397 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.392 -6.189 -10.030 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -4.698 -5.767 -8.940 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -5.571 -4.340 -10.426 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.874 -2.747 -10.741 1.00 0.00 H new ATOM 579 N GLU A 45 -0.372 -4.145 -7.062 1.00 0.00 N ATOM 580 CA GLU A 45 0.553 -3.082 -6.705 1.00 0.00 C ATOM 581 C GLU A 45 1.990 -3.501 -7.016 1.00 0.00 C ATOM 582 O GLU A 45 2.243 -4.652 -7.366 1.00 0.00 O ATOM 583 CB GLU A 45 0.400 -2.697 -5.232 1.00 0.00 C ATOM 584 CG GLU A 45 0.182 -1.190 -5.079 1.00 0.00 C ATOM 585 CD GLU A 45 -1.226 -0.792 -5.528 1.00 0.00 C ATOM 586 OE1 GLU A 45 -2.198 -1.020 -4.793 1.00 0.00 O ATOM 587 OE2 GLU A 45 -1.289 -0.227 -6.685 1.00 0.00 O ATOM 0 H GLU A 45 -0.898 -4.534 -6.279 1.00 0.00 H new ATOM 0 HA GLU A 45 0.316 -2.203 -7.304 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -0.442 -3.236 -4.797 1.00 0.00 H new ATOM 0 HB3 GLU A 45 1.290 -2.997 -4.680 1.00 0.00 H new ATOM 0 HG2 GLU A 45 0.331 -0.901 -4.039 1.00 0.00 H new ATOM 0 HG3 GLU A 45 0.922 -0.650 -5.669 1.00 0.00 H new ATOM 593 N PHE A 46 2.895 -2.543 -6.878 1.00 0.00 N ATOM 594 CA PHE A 46 4.234 -2.694 -7.422 1.00 0.00 C ATOM 595 C PHE A 46 5.199 -3.234 -6.365 1.00 0.00 C ATOM 596 O PHE A 46 6.406 -3.290 -6.592 1.00 0.00 O ATOM 597 CB PHE A 46 4.699 -1.301 -7.856 1.00 0.00 C ATOM 598 CG PHE A 46 4.798 -0.293 -6.710 1.00 0.00 C ATOM 599 CD1 PHE A 46 5.930 -0.227 -5.957 1.00 0.00 C ATOM 600 CD2 PHE A 46 3.754 0.537 -6.442 1.00 0.00 C ATOM 601 CE1 PHE A 46 6.021 0.709 -4.893 1.00 0.00 C ATOM 602 CE2 PHE A 46 3.846 1.473 -5.379 1.00 0.00 C ATOM 603 CZ PHE A 46 4.977 1.539 -4.627 1.00 0.00 C ATOM 0 H PHE A 46 2.727 -1.659 -6.397 1.00 0.00 H new ATOM 0 HA PHE A 46 4.220 -3.397 -8.255 1.00 0.00 H new ATOM 0 HB2 PHE A 46 5.674 -1.388 -8.335 1.00 0.00 H new ATOM 0 HB3 PHE A 46 4.008 -0.916 -8.606 1.00 0.00 H new ATOM 0 HD1 PHE A 46 6.759 -0.886 -6.169 1.00 0.00 H new ATOM 0 HD2 PHE A 46 2.855 0.484 -7.038 1.00 0.00 H new ATOM 0 HE1 PHE A 46 6.919 0.762 -4.295 1.00 0.00 H new ATOM 0 HE2 PHE A 46 3.018 2.133 -5.167 1.00 0.00 H new ATOM 0 HZ PHE A 46 5.046 2.251 -3.818 1.00 0.00 H new ATOM 612 N GLU A 47 4.629 -3.619 -5.232 1.00 0.00 N ATOM 613 CA GLU A 47 5.428 -4.109 -4.121 1.00 0.00 C ATOM 614 C GLU A 47 6.360 -5.228 -4.590 1.00 0.00 C ATOM 615 O GLU A 47 7.556 -5.205 -4.304 1.00 0.00 O ATOM 616 CB GLU A 47 4.536 -4.583 -2.972 1.00 0.00 C ATOM 617 CG GLU A 47 5.333 -4.694 -1.671 1.00 0.00 C ATOM 618 CD GLU A 47 5.757 -6.140 -1.409 1.00 0.00 C ATOM 619 OE1 GLU A 47 5.931 -6.918 -2.360 1.00 0.00 O ATOM 620 OE2 GLU A 47 5.905 -6.449 -0.165 1.00 0.00 O ATOM 0 H GLU A 47 3.624 -3.602 -5.060 1.00 0.00 H new ATOM 0 HA GLU A 47 6.039 -3.287 -3.748 1.00 0.00 H new ATOM 0 HB2 GLU A 47 3.709 -3.886 -2.838 1.00 0.00 H new ATOM 0 HB3 GLU A 47 4.101 -5.551 -3.220 1.00 0.00 H new ATOM 0 HG2 GLU A 47 6.216 -4.057 -1.726 1.00 0.00 H new ATOM 0 HG3 GLU A 47 4.729 -4.332 -0.839 1.00 0.00 H new