USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=8 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 Set 1.1: A 16 GLN : amide:sc= -0.0254 X(o=-0.59,f=-1) USER MOD Set 1.2: A 17 HIS : no HE2:sc= -0.561 X(o=-0.59,f=-0.98) USER MOD Single : A 8 ASN : amide:sc= 0.54 K(o=0.54,f=-8.7!) USER MOD Single : A 10 THR OG1 : rot 157:sc= 0.546 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 GLN : amide:sc= -0.296 K(o=-0.3,f=-3.9) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -116:sc= 1.2 (180deg=-0.825) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN : amide:sc= -0.2 X(o=-0.2,f=-0.18) USER MOD Single : A 28 THR OG1 : rot 18:sc= 1.15 USER MOD Single : A 34 LYS NZ :NH3+ 152:sc= 0 (180deg=-0.13) USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.415 USER MOD Single : A 36 SER OG : rot 99:sc= 0.911 USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= -0.637 X(o=-0.64,f=-0.55) USER MOD Single : A 43 ASN : amide:sc= -0.0142 X(o=-0.014,f=0) USER MOD Single : A 44 GLN : amide:sc= -0.556 K(o=-0.56,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 40 N CYS A 4 -6.726 -6.293 -6.777 1.00 0.00 N ATOM 41 CA CYS A 4 -7.057 -5.355 -5.719 1.00 0.00 C ATOM 42 C CYS A 4 -6.528 -3.975 -6.116 1.00 0.00 C ATOM 43 O CYS A 4 -5.448 -3.864 -6.695 1.00 0.00 O ATOM 44 CB CYS A 4 -6.505 -5.810 -4.366 1.00 0.00 C ATOM 45 SG CYS A 4 -6.120 -4.454 -3.198 1.00 0.00 S ATOM 0 HA CYS A 4 -8.139 -5.307 -5.599 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.230 -6.477 -3.900 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -5.599 -6.392 -4.536 1.00 0.00 H new ATOM 49 N ASP A 5 -7.313 -2.959 -5.790 1.00 0.00 N ATOM 50 CA ASP A 5 -7.318 -1.736 -6.575 1.00 0.00 C ATOM 51 C ASP A 5 -6.340 -0.735 -5.957 1.00 0.00 C ATOM 52 O ASP A 5 -6.576 0.471 -5.991 1.00 0.00 O ATOM 53 CB ASP A 5 -8.707 -1.095 -6.585 1.00 0.00 C ATOM 54 CG ASP A 5 -8.962 -0.123 -7.739 1.00 0.00 C ATOM 55 OD1 ASP A 5 -8.139 0.009 -8.658 1.00 0.00 O ATOM 56 OD2 ASP A 5 -10.074 0.528 -7.669 1.00 0.00 O ATOM 0 H ASP A 5 -7.950 -2.957 -4.993 1.00 0.00 H new ATOM 0 HA ASP A 5 -7.029 -1.988 -7.595 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -9.456 -1.886 -6.624 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -8.853 -0.565 -5.644 1.00 0.00 H new ATOM 61 N ILE A 6 -5.261 -1.273 -5.406 1.00 0.00 N ATOM 62 CA ILE A 6 -4.234 -0.440 -4.805 1.00 0.00 C ATOM 63 C ILE A 6 -4.897 0.683 -4.005 1.00 0.00 C ATOM 64 O ILE A 6 -4.369 1.792 -3.931 1.00 0.00 O ATOM 65 CB ILE A 6 -3.256 0.058 -5.871 1.00 0.00 C ATOM 66 CG1 ILE A 6 -2.031 0.712 -5.228 1.00 0.00 C ATOM 67 CG2 ILE A 6 -3.953 0.994 -6.860 1.00 0.00 C ATOM 68 CD1 ILE A 6 -0.830 0.674 -6.177 1.00 0.00 C ATOM 0 H ILE A 6 -5.076 -2.275 -5.364 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.635 -1.021 -4.103 1.00 0.00 H new ATOM 0 HB ILE A 6 -2.901 -0.803 -6.438 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.260 1.745 -4.967 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.783 0.196 -4.300 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.236 1.334 -7.607 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.766 0.462 -7.353 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -4.355 1.855 -6.325 1.00 0.00 H new ATOM 0 HD11 ILE A 6 0.028 1.145 -5.697 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.589 -0.361 -6.417 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.073 1.212 -7.093 1.00 0.00 H new ATOM 78 N GLY A 7 -6.043 0.357 -3.427 1.00 0.00 N ATOM 79 CA GLY A 7 -6.888 1.369 -2.816 1.00 0.00 C ATOM 80 C GLY A 7 -7.818 0.750 -1.771 1.00 0.00 C ATOM 81 O GLY A 7 -8.930 1.232 -1.561 1.00 0.00 O ATOM 0 H GLY A 7 -6.407 -0.594 -3.369 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.266 2.132 -2.348 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.479 1.867 -3.585 1.00 0.00 H new ATOM 85 N ASN A 8 -7.328 -0.308 -1.142 1.00 0.00 N ATOM 86 CA ASN A 8 -8.115 -1.021 -0.151 1.00 0.00 C ATOM 87 C ASN A 8 -7.741 -0.521 1.246 1.00 0.00 C ATOM 88 O ASN A 8 -8.609 -0.348 2.101 1.00 0.00 O ATOM 89 CB ASN A 8 -7.839 -2.525 -0.204 1.00 0.00 C ATOM 90 CG ASN A 8 -6.352 -2.816 0.003 1.00 0.00 C ATOM 91 OD1 ASN A 8 -5.482 -2.069 -0.412 1.00 0.00 O ATOM 92 ND2 ASN A 8 -6.109 -3.943 0.668 1.00 0.00 N ATOM 0 H ASN A 8 -6.395 -0.689 -1.300 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.169 -0.841 -0.365 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.423 -3.033 0.563 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.161 -2.924 -1.166 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.148 -4.226 0.858 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.884 -4.524 0.988 1.00 0.00 H new ATOM 97 N ILE A 9 -6.448 -0.303 1.435 1.00 0.00 N ATOM 98 CA ILE A 9 -5.963 0.309 2.661 1.00 0.00 C ATOM 99 C ILE A 9 -5.484 1.731 2.362 1.00 0.00 C ATOM 100 O ILE A 9 -5.721 2.647 3.148 1.00 0.00 O ATOM 101 CB ILE A 9 -4.899 -0.574 3.314 1.00 0.00 C ATOM 102 CG1 ILE A 9 -4.667 -0.166 4.771 1.00 0.00 C ATOM 103 CG2 ILE A 9 -3.602 -0.561 2.503 1.00 0.00 C ATOM 104 CD1 ILE A 9 -5.888 -0.493 5.633 1.00 0.00 C ATOM 0 H ILE A 9 -5.721 -0.539 0.760 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.768 0.391 3.391 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.265 -1.601 3.320 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.792 -0.684 5.163 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.455 0.902 4.824 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.862 -1.197 2.989 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.797 -0.935 1.498 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -3.221 0.458 2.443 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.697 -0.193 6.663 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -6.756 0.046 5.253 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.082 -1.565 5.597 1.00 0.00 H new ATOM 114 N THR A 10 -4.820 1.871 1.224 1.00 0.00 N ATOM 115 CA THR A 10 -4.048 3.070 0.952 1.00 0.00 C ATOM 116 C THR A 10 -4.971 4.285 0.838 1.00 0.00 C ATOM 117 O THR A 10 -4.641 5.367 1.321 1.00 0.00 O ATOM 118 CB THR A 10 -3.215 2.821 -0.308 1.00 0.00 C ATOM 119 OG1 THR A 10 -4.120 2.175 -1.199 1.00 0.00 O ATOM 120 CG2 THR A 10 -2.110 1.787 -0.084 1.00 0.00 C ATOM 0 H THR A 10 -4.801 1.173 0.480 1.00 0.00 H new ATOM 0 HA THR A 10 -3.366 3.295 1.772 1.00 0.00 H new ATOM 0 HB THR A 10 -2.772 3.759 -0.642 1.00 0.00 H new ATOM 0 HG1 THR A 10 -3.821 2.309 -2.123 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.549 1.648 -1.008 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.437 2.137 0.699 1.00 0.00 H new ATOM 0 HG23 THR A 10 -2.555 0.839 0.217 1.00 0.00 H new ATOM 128 N SER A 11 -6.109 4.064 0.197 1.00 0.00 N ATOM 129 CA SER A 11 -6.989 5.163 -0.166 1.00 0.00 C ATOM 130 C SER A 11 -7.283 6.026 1.064 1.00 0.00 C ATOM 131 O SER A 11 -7.395 7.246 0.959 1.00 0.00 O ATOM 132 CB SER A 11 -8.293 4.647 -0.776 1.00 0.00 C ATOM 133 OG SER A 11 -9.196 5.706 -1.080 1.00 0.00 O ATOM 0 H SER A 11 -6.442 3.141 -0.080 1.00 0.00 H new ATOM 0 HA SER A 11 -6.485 5.771 -0.917 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.072 4.087 -1.685 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.768 3.953 -0.082 1.00 0.00 H new ATOM 0 HG SER A 11 -10.016 5.335 -1.469 1.00 0.00 H new ATOM 138 N GLN A 12 -7.402 5.357 2.201 1.00 0.00 N ATOM 139 CA GLN A 12 -7.718 6.042 3.444 1.00 0.00 C ATOM 140 C GLN A 12 -6.540 6.913 3.883 1.00 0.00 C ATOM 141 O GLN A 12 -6.729 8.056 4.298 1.00 0.00 O ATOM 142 CB GLN A 12 -8.100 5.044 4.538 1.00 0.00 C ATOM 143 CG GLN A 12 -8.666 5.765 5.764 1.00 0.00 C ATOM 144 CD GLN A 12 -9.278 4.770 6.751 1.00 0.00 C ATOM 145 OE1 GLN A 12 -10.484 4.613 6.847 1.00 0.00 O ATOM 146 NE2 GLN A 12 -8.381 4.108 7.478 1.00 0.00 N ATOM 0 H GLN A 12 -7.285 4.347 2.288 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.579 6.688 3.272 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.838 4.341 4.152 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.225 4.462 4.826 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -7.874 6.330 6.256 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -9.423 6.484 5.450 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -7.386 4.288 7.347 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -8.689 3.421 8.166 1.00 0.00 H new ATOM 153 N CYS A 13 -5.350 6.342 3.775 1.00 0.00 N ATOM 154 CA CYS A 13 -4.165 6.971 4.334 1.00 0.00 C ATOM 155 C CYS A 13 -3.668 8.026 3.343 1.00 0.00 C ATOM 156 O CYS A 13 -2.969 8.962 3.726 1.00 0.00 O ATOM 157 CB CYS A 13 -3.080 5.942 4.662 1.00 0.00 C ATOM 158 SG CYS A 13 -3.512 4.772 6.001 1.00 0.00 S ATOM 0 H CYS A 13 -5.180 5.451 3.309 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.417 7.451 5.279 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.854 5.373 3.760 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.169 6.472 4.941 1.00 0.00 H new ATOM 162 N GLN A 14 -4.051 7.839 2.088 1.00 0.00 N ATOM 163 CA GLN A 14 -3.628 8.745 1.034 1.00 0.00 C ATOM 164 C GLN A 14 -4.189 10.147 1.283 1.00 0.00 C ATOM 165 O GLN A 14 -3.548 11.144 0.953 1.00 0.00 O ATOM 166 CB GLN A 14 -4.049 8.222 -0.341 1.00 0.00 C ATOM 167 CG GLN A 14 -3.125 7.094 -0.804 1.00 0.00 C ATOM 168 CD GLN A 14 -1.768 7.643 -1.249 1.00 0.00 C ATOM 169 OE1 GLN A 14 -1.524 8.839 -1.249 1.00 0.00 O ATOM 170 NE2 GLN A 14 -0.904 6.707 -1.628 1.00 0.00 N ATOM 0 H GLN A 14 -4.650 7.073 1.778 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.540 8.803 1.046 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.077 7.861 -0.298 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -4.027 9.036 -1.066 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.984 6.379 0.007 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.590 6.553 -1.628 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.174 5.724 -1.603 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.029 6.972 -1.944 1.00 0.00 H new ATOM 177 N MET A 15 -5.380 10.179 1.863 1.00 0.00 N ATOM 178 CA MET A 15 -6.058 11.440 2.111 1.00 0.00 C ATOM 179 C MET A 15 -5.698 11.993 3.491 1.00 0.00 C ATOM 180 O MET A 15 -6.076 13.113 3.833 1.00 0.00 O ATOM 181 CB MET A 15 -7.571 11.232 2.022 1.00 0.00 C ATOM 182 CG MET A 15 -7.974 10.723 0.636 1.00 0.00 C ATOM 183 SD MET A 15 -9.736 10.443 0.577 1.00 0.00 S ATOM 184 CE MET A 15 -9.881 9.731 -1.053 1.00 0.00 C ATOM 0 H MET A 15 -5.893 9.352 2.168 1.00 0.00 H new ATOM 0 HA MET A 15 -5.737 12.159 1.357 1.00 0.00 H new ATOM 0 HB2 MET A 15 -7.889 10.518 2.782 1.00 0.00 H new ATOM 0 HB3 MET A 15 -8.084 12.171 2.232 1.00 0.00 H new ATOM 0 HG2 MET A 15 -7.687 11.449 -0.125 1.00 0.00 H new ATOM 0 HG3 MET A 15 -7.443 9.798 0.410 1.00 0.00 H new ATOM 0 HE1 MET A 15 -10.926 9.494 -1.255 1.00 0.00 H new ATOM 0 HE2 MET A 15 -9.520 10.444 -1.795 1.00 0.00 H new ATOM 0 HE3 MET A 15 -9.286 8.820 -1.106 1.00 0.00 H new ATOM 192 N GLN A 16 -4.973 11.182 4.248 1.00 0.00 N ATOM 193 CA GLN A 16 -4.743 11.476 5.652 1.00 0.00 C ATOM 194 C GLN A 16 -3.520 12.382 5.812 1.00 0.00 C ATOM 195 O GLN A 16 -3.580 13.396 6.505 1.00 0.00 O ATOM 196 CB GLN A 16 -4.581 10.188 6.462 1.00 0.00 C ATOM 197 CG GLN A 16 -4.562 10.483 7.964 1.00 0.00 C ATOM 198 CD GLN A 16 -4.459 9.190 8.776 1.00 0.00 C ATOM 199 OE1 GLN A 16 -3.420 8.845 9.313 1.00 0.00 O ATOM 200 NE2 GLN A 16 -5.593 8.497 8.834 1.00 0.00 N ATOM 0 H GLN A 16 -4.537 10.322 3.915 1.00 0.00 H new ATOM 0 HA GLN A 16 -5.614 12.004 6.040 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -5.398 9.505 6.232 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -3.657 9.687 6.174 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.719 11.133 8.200 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -5.468 11.021 8.244 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -6.427 8.844 8.361 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.628 7.619 9.352 1.00 0.00 H new ATOM 207 N HIS A 17 -2.439 11.982 5.158 1.00 0.00 N ATOM 208 CA HIS A 17 -1.137 12.562 5.441 1.00 0.00 C ATOM 209 C HIS A 17 -0.235 12.420 4.214 1.00 0.00 C ATOM 210 O HIS A 17 0.967 12.193 4.344 1.00 0.00 O ATOM 211 CB HIS A 17 -0.528 11.943 6.700 1.00 0.00 C ATOM 212 CG HIS A 17 -0.648 10.440 6.765 1.00 0.00 C ATOM 213 ND1 HIS A 17 -0.787 9.749 7.956 1.00 0.00 N ATOM 214 CD2 HIS A 17 -0.650 9.502 5.773 1.00 0.00 C ATOM 215 CE1 HIS A 17 -0.868 8.456 7.683 1.00 0.00 C ATOM 216 NE2 HIS A 17 -0.782 8.303 6.330 1.00 0.00 N ATOM 0 H HIS A 17 -2.438 11.264 4.434 1.00 0.00 H new ATOM 0 HA HIS A 17 -1.246 13.627 5.647 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.526 12.216 6.753 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -1.013 12.374 7.576 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -0.821 10.165 8.887 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -0.560 9.701 4.715 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -0.982 7.661 8.405 1.00 0.00 H new ATOM 223 N LYS A 18 -0.849 12.560 3.048 1.00 0.00 N ATOM 224 CA LYS A 18 -0.217 12.128 1.813 1.00 0.00 C ATOM 225 C LYS A 18 -0.469 13.173 0.723 1.00 0.00 C ATOM 226 O LYS A 18 -1.527 13.179 0.097 1.00 0.00 O ATOM 227 CB LYS A 18 -0.685 10.721 1.435 1.00 0.00 C ATOM 228 CG LYS A 18 0.495 9.750 1.368 1.00 0.00 C ATOM 229 CD LYS A 18 1.370 10.034 0.145 1.00 0.00 C ATOM 230 CE LYS A 18 2.815 10.324 0.560 1.00 0.00 C ATOM 231 NZ LYS A 18 3.503 9.071 0.947 1.00 0.00 N ATOM 0 H LYS A 18 -1.777 12.966 2.933 1.00 0.00 H new ATOM 0 HA LYS A 18 0.863 12.056 1.943 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.411 10.367 2.167 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.192 10.749 0.471 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.093 9.836 2.275 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.126 8.725 1.325 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.346 9.179 -0.530 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.968 10.885 -0.405 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.348 10.799 -0.263 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.827 11.025 1.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.760 9.113 1.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.869 8.263 0.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.363 8.956 0.374 1.00 0.00 H new ATOM 240 N ASN A 19 0.523 14.031 0.532 1.00 0.00 N ATOM 241 CA ASN A 19 0.584 14.847 -0.669 1.00 0.00 C ATOM 242 C ASN A 19 0.614 13.935 -1.898 1.00 0.00 C ATOM 243 O ASN A 19 1.120 12.816 -1.833 1.00 0.00 O ATOM 244 CB ASN A 19 1.849 15.706 -0.688 1.00 0.00 C ATOM 245 CG ASN A 19 1.842 16.717 0.461 1.00 0.00 C ATOM 246 OD1 ASN A 19 1.195 17.750 0.408 1.00 0.00 O ATOM 247 ND2 ASN A 19 2.594 16.362 1.498 1.00 0.00 N ATOM 0 H ASN A 19 1.290 14.179 1.188 1.00 0.00 H new ATOM 0 HA ASN A 19 -0.292 15.495 -0.681 1.00 0.00 H new ATOM 0 HB2 ASN A 19 2.728 15.067 -0.609 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.921 16.232 -1.640 1.00 0.00 H new ATOM 0 HD21 ASN A 19 2.655 16.969 2.315 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.110 15.482 1.476 1.00 0.00 H new ATOM 252 N CYS A 20 0.067 14.449 -2.990 1.00 0.00 N ATOM 253 CA CYS A 20 0.121 13.741 -4.259 1.00 0.00 C ATOM 254 C CYS A 20 -1.039 12.746 -4.305 1.00 0.00 C ATOM 255 O CYS A 20 -1.670 12.570 -5.346 1.00 0.00 O ATOM 256 CB CYS A 20 1.472 13.054 -4.465 1.00 0.00 C ATOM 257 SG CYS A 20 1.460 11.243 -4.200 1.00 0.00 S ATOM 0 H CYS A 20 -0.416 15.347 -3.023 1.00 0.00 H new ATOM 0 HA CYS A 20 0.020 14.451 -5.079 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.816 13.256 -5.479 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.199 13.502 -3.787 1.00 0.00 H new ATOM 261 N GLU A 21 -1.286 12.121 -3.163 1.00 0.00 N ATOM 262 CA GLU A 21 -2.525 11.391 -2.962 1.00 0.00 C ATOM 263 C GLU A 21 -2.597 10.193 -3.912 1.00 0.00 C ATOM 264 O GLU A 21 -3.629 9.952 -4.536 1.00 0.00 O ATOM 265 CB GLU A 21 -3.737 12.308 -3.144 1.00 0.00 C ATOM 266 CG GLU A 21 -4.916 11.835 -2.290 1.00 0.00 C ATOM 267 CD GLU A 21 -5.796 10.853 -3.066 1.00 0.00 C ATOM 268 OE1 GLU A 21 -5.816 9.655 -2.749 1.00 0.00 O ATOM 269 OE2 GLU A 21 -6.476 11.375 -4.029 1.00 0.00 O ATOM 0 H GLU A 21 -0.648 12.105 -2.367 1.00 0.00 H new ATOM 0 HA GLU A 21 -2.542 11.019 -1.938 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.470 13.328 -2.869 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.029 12.327 -4.194 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -4.544 11.358 -1.383 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -5.511 12.693 -1.978 1.00 0.00 H new ATOM 275 N ASP A 22 -1.486 9.474 -3.990 1.00 0.00 N ATOM 276 CA ASP A 22 -1.355 8.404 -4.964 1.00 0.00 C ATOM 277 C ASP A 22 -0.186 7.501 -4.568 1.00 0.00 C ATOM 278 O ASP A 22 0.628 7.867 -3.722 1.00 0.00 O ATOM 279 CB ASP A 22 -1.070 8.962 -6.360 1.00 0.00 C ATOM 280 CG ASP A 22 -2.278 9.574 -7.070 1.00 0.00 C ATOM 281 OD1 ASP A 22 -2.243 10.735 -7.506 1.00 0.00 O ATOM 282 OD2 ASP A 22 -3.302 8.796 -7.173 1.00 0.00 O ATOM 0 H ASP A 22 -0.669 9.612 -3.395 1.00 0.00 H new ATOM 0 HA ASP A 22 -2.292 7.848 -4.983 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.292 9.721 -6.280 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.670 8.160 -6.981 1.00 0.00 H new ATOM 287 N ALA A 23 -0.140 6.336 -5.198 1.00 0.00 N ATOM 288 CA ALA A 23 0.947 5.401 -4.963 1.00 0.00 C ATOM 289 C ALA A 23 1.704 5.166 -6.273 1.00 0.00 C ATOM 290 O ALA A 23 1.332 4.299 -7.061 1.00 0.00 O ATOM 291 CB ALA A 23 0.389 4.105 -4.373 1.00 0.00 C ATOM 0 H ALA A 23 -0.838 6.019 -5.871 1.00 0.00 H new ATOM 0 HA ALA A 23 1.654 5.809 -4.241 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.205 3.404 -4.197 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -0.113 4.321 -3.430 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.323 3.665 -5.071 1.00 0.00 H new ATOM 297 N ASN A 24 2.752 5.955 -6.463 1.00 0.00 N ATOM 298 CA ASN A 24 3.701 5.694 -7.532 1.00 0.00 C ATOM 299 C ASN A 24 5.118 5.981 -7.032 1.00 0.00 C ATOM 300 O ASN A 24 5.993 5.120 -7.107 1.00 0.00 O ATOM 301 CB ASN A 24 3.432 6.595 -8.739 1.00 0.00 C ATOM 302 CG ASN A 24 1.990 6.441 -9.228 1.00 0.00 C ATOM 303 OD1 ASN A 24 1.654 5.534 -9.971 1.00 0.00 O ATOM 304 ND2 ASN A 24 1.162 7.376 -8.771 1.00 0.00 N ATOM 0 H ASN A 24 2.964 6.775 -5.895 1.00 0.00 H new ATOM 0 HA ASN A 24 3.595 4.651 -7.830 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.620 7.635 -8.470 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.122 6.345 -9.545 1.00 0.00 H new ATOM 0 HD21 ASN A 24 0.178 7.362 -9.040 1.00 0.00 H new ATOM 0 HD22 ASN A 24 1.511 8.107 -8.151 1.00 0.00 H new ATOM 309 N GLY A 25 5.299 7.195 -6.533 1.00 0.00 N ATOM 310 CA GLY A 25 6.595 7.607 -6.021 1.00 0.00 C ATOM 311 C GLY A 25 6.452 8.779 -5.048 1.00 0.00 C ATOM 312 O GLY A 25 7.162 9.777 -5.164 1.00 0.00 O ATOM 0 H GLY A 25 4.570 7.906 -6.472 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.075 6.768 -5.517 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.243 7.894 -6.849 1.00 0.00 H new ATOM 316 N CYS A 26 5.531 8.619 -4.110 1.00 0.00 N ATOM 317 CA CYS A 26 5.428 9.545 -2.995 1.00 0.00 C ATOM 318 C CYS A 26 5.724 8.778 -1.704 1.00 0.00 C ATOM 319 O CYS A 26 5.591 9.323 -0.610 1.00 0.00 O ATOM 320 CB CYS A 26 4.061 10.230 -2.952 1.00 0.00 C ATOM 321 SG CYS A 26 3.371 10.671 -4.589 1.00 0.00 S ATOM 0 H CYS A 26 4.848 7.861 -4.099 1.00 0.00 H new ATOM 0 HA CYS A 26 6.158 10.346 -3.116 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.357 9.573 -2.442 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.143 11.136 -2.352 1.00 0.00 H new ATOM 325 N ASP A 27 6.119 7.525 -1.876 1.00 0.00 N ATOM 326 CA ASP A 27 6.063 6.567 -0.786 1.00 0.00 C ATOM 327 C ASP A 27 6.926 7.068 0.373 1.00 0.00 C ATOM 328 O ASP A 27 8.132 7.256 0.218 1.00 0.00 O ATOM 329 CB ASP A 27 6.603 5.203 -1.222 1.00 0.00 C ATOM 330 CG ASP A 27 6.758 4.178 -0.096 1.00 0.00 C ATOM 331 OD1 ASP A 27 5.770 3.746 0.514 1.00 0.00 O ATOM 332 OD2 ASP A 27 7.972 3.818 0.151 1.00 0.00 O ATOM 0 H ASP A 27 6.479 7.151 -2.754 1.00 0.00 H new ATOM 0 HA ASP A 27 5.021 6.462 -0.483 1.00 0.00 H new ATOM 0 HB2 ASP A 27 5.936 4.790 -1.979 1.00 0.00 H new ATOM 0 HB3 ASP A 27 7.573 5.348 -1.697 1.00 0.00 H new ATOM 337 N THR A 28 6.274 7.272 1.510 1.00 0.00 N ATOM 338 CA THR A 28 6.991 7.480 2.756 1.00 0.00 C ATOM 339 C THR A 28 6.131 7.044 3.945 1.00 0.00 C ATOM 340 O THR A 28 6.459 6.078 4.632 1.00 0.00 O ATOM 341 CB THR A 28 7.414 8.948 2.819 1.00 0.00 C ATOM 342 OG1 THR A 28 8.661 8.981 2.129 1.00 0.00 O ATOM 343 CG2 THR A 28 7.763 9.398 4.239 1.00 0.00 C ATOM 0 H THR A 28 5.258 7.297 1.593 1.00 0.00 H new ATOM 0 HA THR A 28 7.890 6.866 2.802 1.00 0.00 H new ATOM 0 HB THR A 28 6.611 9.573 2.427 1.00 0.00 H new ATOM 0 HG1 THR A 28 8.754 8.172 1.583 1.00 0.00 H new ATOM 0 HG21 THR A 28 8.056 10.448 4.226 1.00 0.00 H new ATOM 0 HG22 THR A 28 6.894 9.272 4.885 1.00 0.00 H new ATOM 0 HG23 THR A 28 8.588 8.795 4.619 1.00 0.00 H new ATOM 351 N ILE A 29 5.048 7.778 4.151 1.00 0.00 N ATOM 352 CA ILE A 29 4.200 7.552 5.309 1.00 0.00 C ATOM 353 C ILE A 29 3.149 6.495 4.968 1.00 0.00 C ATOM 354 O ILE A 29 2.600 5.849 5.859 1.00 0.00 O ATOM 355 CB ILE A 29 3.607 8.872 5.804 1.00 0.00 C ATOM 356 CG1 ILE A 29 3.110 8.744 7.246 1.00 0.00 C ATOM 357 CG2 ILE A 29 2.509 9.368 4.862 1.00 0.00 C ATOM 358 CD1 ILE A 29 4.254 8.951 8.241 1.00 0.00 C ATOM 0 H ILE A 29 4.738 8.530 3.536 1.00 0.00 H new ATOM 0 HA ILE A 29 4.787 7.161 6.140 1.00 0.00 H new ATOM 0 HB ILE A 29 4.397 9.623 5.801 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.326 9.478 7.431 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.667 7.759 7.396 1.00 0.00 H new ATOM 0 HG21 ILE A 29 2.105 10.308 5.238 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.926 9.524 3.867 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.712 8.626 4.809 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.874 8.855 9.258 1.00 0.00 H new ATOM 0 HD12 ILE A 29 5.026 8.200 8.070 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.679 9.946 8.105 1.00 0.00 H new ATOM 368 N ILE A 30 2.899 6.350 3.675 1.00 0.00 N ATOM 369 CA ILE A 30 1.976 5.334 3.199 1.00 0.00 C ATOM 370 C ILE A 30 2.562 3.948 3.480 1.00 0.00 C ATOM 371 O ILE A 30 1.825 2.970 3.589 1.00 0.00 O ATOM 372 CB ILE A 30 1.631 5.569 1.728 1.00 0.00 C ATOM 373 CG1 ILE A 30 0.310 4.892 1.360 1.00 0.00 C ATOM 374 CG2 ILE A 30 2.777 5.123 0.817 1.00 0.00 C ATOM 375 CD1 ILE A 30 -0.884 5.756 1.772 1.00 0.00 C ATOM 0 H ILE A 30 3.320 6.920 2.942 1.00 0.00 H new ATOM 0 HA ILE A 30 1.030 5.397 3.737 1.00 0.00 H new ATOM 0 HB ILE A 30 1.498 6.640 1.576 1.00 0.00 H new ATOM 0 HG12 ILE A 30 0.278 4.710 0.286 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.246 3.921 1.850 1.00 0.00 H new ATOM 0 HG21 ILE A 30 2.505 5.301 -0.223 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.676 5.690 1.059 1.00 0.00 H new ATOM 0 HG23 ILE A 30 2.967 4.060 0.965 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -1.810 5.251 1.499 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.863 5.916 2.850 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -0.831 6.718 1.261 1.00 0.00 H new ATOM 385 N GLU A 31 3.882 3.909 3.588 1.00 0.00 N ATOM 386 CA GLU A 31 4.599 2.646 3.555 1.00 0.00 C ATOM 387 C GLU A 31 4.058 1.701 4.629 1.00 0.00 C ATOM 388 O GLU A 31 3.982 0.492 4.416 1.00 0.00 O ATOM 389 CB GLU A 31 6.104 2.866 3.724 1.00 0.00 C ATOM 390 CG GLU A 31 6.877 1.568 3.480 1.00 0.00 C ATOM 391 CD GLU A 31 8.375 1.843 3.328 1.00 0.00 C ATOM 392 OE1 GLU A 31 8.845 2.114 2.213 1.00 0.00 O ATOM 393 OE2 GLU A 31 9.057 1.768 4.420 1.00 0.00 O ATOM 0 H GLU A 31 4.474 4.732 3.698 1.00 0.00 H new ATOM 0 HA GLU A 31 4.440 2.185 2.580 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.444 3.633 3.028 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.311 3.234 4.729 1.00 0.00 H new ATOM 0 HG2 GLU A 31 6.712 0.881 4.310 1.00 0.00 H new ATOM 0 HG3 GLU A 31 6.500 1.079 2.582 1.00 0.00 H new ATOM 399 N GLU A 32 3.698 2.287 5.761 1.00 0.00 N ATOM 400 CA GLU A 32 3.196 1.509 6.880 1.00 0.00 C ATOM 401 C GLU A 32 1.760 1.054 6.611 1.00 0.00 C ATOM 402 O GLU A 32 1.409 -0.094 6.876 1.00 0.00 O ATOM 403 CB GLU A 32 3.283 2.305 8.184 1.00 0.00 C ATOM 404 CG GLU A 32 2.908 1.434 9.385 1.00 0.00 C ATOM 405 CD GLU A 32 3.073 2.205 10.696 1.00 0.00 C ATOM 406 OE1 GLU A 32 3.471 3.379 10.678 1.00 0.00 O ATOM 407 OE2 GLU A 32 2.772 1.542 11.761 1.00 0.00 O ATOM 0 H GLU A 32 3.744 3.292 5.927 1.00 0.00 H new ATOM 0 HA GLU A 32 3.822 0.623 6.990 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.294 2.691 8.312 1.00 0.00 H new ATOM 0 HB3 GLU A 32 2.617 3.167 8.133 1.00 0.00 H new ATOM 0 HG2 GLU A 32 1.877 1.096 9.285 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.535 0.543 9.402 1.00 0.00 H new ATOM 413 N CYS A 33 0.970 1.979 6.085 1.00 0.00 N ATOM 414 CA CYS A 33 -0.393 1.663 5.694 1.00 0.00 C ATOM 415 C CYS A 33 -0.343 0.612 4.582 1.00 0.00 C ATOM 416 O CYS A 33 -1.229 -0.235 4.484 1.00 0.00 O ATOM 417 CB CYS A 33 -1.162 2.914 5.263 1.00 0.00 C ATOM 418 SG CYS A 33 -1.758 3.961 6.640 1.00 0.00 S ATOM 0 H CYS A 33 1.248 2.947 5.921 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.935 1.260 6.549 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.519 3.515 4.620 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.018 2.608 4.661 1.00 0.00 H new ATOM 422 N LYS A 34 0.703 0.703 3.774 1.00 0.00 N ATOM 423 CA LYS A 34 0.684 0.091 2.455 1.00 0.00 C ATOM 424 C LYS A 34 0.933 -1.412 2.593 1.00 0.00 C ATOM 425 O LYS A 34 0.003 -2.211 2.488 1.00 0.00 O ATOM 426 CB LYS A 34 1.672 0.796 1.524 1.00 0.00 C ATOM 427 CG LYS A 34 1.723 0.109 0.158 1.00 0.00 C ATOM 428 CD LYS A 34 2.454 0.980 -0.866 1.00 0.00 C ATOM 429 CE LYS A 34 1.482 1.923 -1.576 1.00 0.00 C ATOM 430 NZ LYS A 34 0.723 1.198 -2.619 1.00 0.00 N ATOM 0 H LYS A 34 1.568 1.190 4.006 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.295 0.211 1.992 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.380 1.839 1.400 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.665 0.794 1.973 1.00 0.00 H new ATOM 0 HG2 LYS A 34 2.228 -0.853 0.249 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.710 -0.094 -0.189 1.00 0.00 H new ATOM 0 HD2 LYS A 34 3.230 1.560 -0.367 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.952 0.345 -1.599 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.792 2.356 -0.852 1.00 0.00 H new ATOM 0 HE3 LYS A 34 2.032 2.749 -2.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -0.202 1.654 -2.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 1.255 1.219 -3.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 0.582 0.211 -2.323 1.00 0.00 H new ATOM 439 N THR A 35 2.192 -1.753 2.824 1.00 0.00 N ATOM 440 CA THR A 35 2.641 -3.124 2.652 1.00 0.00 C ATOM 441 C THR A 35 1.793 -4.073 3.502 1.00 0.00 C ATOM 442 O THR A 35 1.586 -5.227 3.131 1.00 0.00 O ATOM 443 CB THR A 35 4.133 -3.178 2.983 1.00 0.00 C ATOM 444 OG1 THR A 35 4.755 -2.494 1.898 1.00 0.00 O ATOM 445 CG2 THR A 35 4.700 -4.597 2.902 1.00 0.00 C ATOM 0 H THR A 35 2.916 -1.103 3.129 1.00 0.00 H new ATOM 0 HA THR A 35 2.511 -3.457 1.622 1.00 0.00 H new ATOM 0 HB THR A 35 4.297 -2.778 3.984 1.00 0.00 H new ATOM 0 HG1 THR A 35 5.726 -2.481 2.033 1.00 0.00 H new ATOM 0 HG21 THR A 35 5.762 -4.579 3.146 1.00 0.00 H new ATOM 0 HG22 THR A 35 4.176 -5.239 3.610 1.00 0.00 H new ATOM 0 HG23 THR A 35 4.566 -4.985 1.892 1.00 0.00 H new ATOM 453 N SER A 36 1.328 -3.552 4.628 1.00 0.00 N ATOM 454 CA SER A 36 0.559 -4.355 5.562 1.00 0.00 C ATOM 455 C SER A 36 -0.461 -5.205 4.805 1.00 0.00 C ATOM 456 O SER A 36 -0.430 -6.433 4.881 1.00 0.00 O ATOM 457 CB SER A 36 -0.147 -3.473 6.595 1.00 0.00 C ATOM 458 OG SER A 36 0.779 -2.802 7.446 1.00 0.00 O ATOM 0 H SER A 36 1.469 -2.583 4.914 1.00 0.00 H new ATOM 0 HA SER A 36 1.246 -5.013 6.094 1.00 0.00 H new ATOM 0 HB2 SER A 36 -0.766 -2.737 6.081 1.00 0.00 H new ATOM 0 HB3 SER A 36 -0.816 -4.086 7.199 1.00 0.00 H new ATOM 0 HG SER A 36 0.903 -1.882 7.133 1.00 0.00 H new ATOM 463 N MET A 37 -1.343 -4.520 4.092 1.00 0.00 N ATOM 464 CA MET A 37 -2.430 -5.191 3.401 1.00 0.00 C ATOM 465 C MET A 37 -2.091 -5.409 1.925 1.00 0.00 C ATOM 466 O MET A 37 -2.582 -6.349 1.303 1.00 0.00 O ATOM 467 CB MET A 37 -3.704 -4.349 3.513 1.00 0.00 C ATOM 468 CG MET A 37 -4.056 -4.082 4.976 1.00 0.00 C ATOM 469 SD MET A 37 -4.474 -5.613 5.794 1.00 0.00 S ATOM 470 CE MET A 37 -4.665 -5.027 7.470 1.00 0.00 C ATOM 0 H MET A 37 -1.327 -3.507 3.978 1.00 0.00 H new ATOM 0 HA MET A 37 -2.584 -6.164 3.866 1.00 0.00 H new ATOM 0 HB2 MET A 37 -3.566 -3.403 2.990 1.00 0.00 H new ATOM 0 HB3 MET A 37 -4.530 -4.866 3.025 1.00 0.00 H new ATOM 0 HG2 MET A 37 -3.214 -3.609 5.481 1.00 0.00 H new ATOM 0 HG3 MET A 37 -4.894 -3.388 5.036 1.00 0.00 H new ATOM 0 HE1 MET A 37 -4.929 -5.862 8.119 1.00 0.00 H new ATOM 0 HE2 MET A 37 -3.728 -4.585 7.810 1.00 0.00 H new ATOM 0 HE3 MET A 37 -5.455 -4.276 7.505 1.00 0.00 H new ATOM 478 N VAL A 38 -1.252 -4.523 1.407 1.00 0.00 N ATOM 479 CA VAL A 38 -0.942 -4.527 -0.013 1.00 0.00 C ATOM 480 C VAL A 38 0.004 -5.689 -0.320 1.00 0.00 C ATOM 481 O VAL A 38 0.356 -5.919 -1.477 1.00 0.00 O ATOM 482 CB VAL A 38 -0.375 -3.168 -0.428 1.00 0.00 C ATOM 483 CG1 VAL A 38 0.271 -3.244 -1.814 1.00 0.00 C ATOM 484 CG2 VAL A 38 -1.456 -2.086 -0.387 1.00 0.00 C ATOM 0 H VAL A 38 -0.778 -3.798 1.945 1.00 0.00 H new ATOM 0 HA VAL A 38 -1.846 -4.680 -0.602 1.00 0.00 H new ATOM 0 HB VAL A 38 0.399 -2.895 0.289 1.00 0.00 H new ATOM 0 HG11 VAL A 38 0.666 -2.265 -2.085 1.00 0.00 H new ATOM 0 HG12 VAL A 38 1.083 -3.971 -1.798 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -0.475 -3.550 -2.547 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -1.026 -1.130 -0.686 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -2.262 -2.351 -1.071 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -1.851 -2.005 0.626 1.00 0.00 H new ATOM 494 N GLU A 39 0.389 -6.392 0.734 1.00 0.00 N ATOM 495 CA GLU A 39 0.893 -7.747 0.588 1.00 0.00 C ATOM 496 C GLU A 39 0.080 -8.505 -0.464 1.00 0.00 C ATOM 497 O GLU A 39 0.645 -9.127 -1.361 1.00 0.00 O ATOM 498 CB GLU A 39 0.879 -8.485 1.928 1.00 0.00 C ATOM 499 CG GLU A 39 2.255 -8.437 2.595 1.00 0.00 C ATOM 500 CD GLU A 39 3.297 -9.179 1.756 1.00 0.00 C ATOM 501 OE1 GLU A 39 3.139 -10.380 1.491 1.00 0.00 O ATOM 502 OE2 GLU A 39 4.300 -8.464 1.376 1.00 0.00 O ATOM 0 H GLU A 39 0.362 -6.049 1.694 1.00 0.00 H new ATOM 0 HA GLU A 39 1.928 -7.694 0.251 1.00 0.00 H new ATOM 0 HB2 GLU A 39 0.136 -8.036 2.587 1.00 0.00 H new ATOM 0 HB3 GLU A 39 0.582 -9.522 1.773 1.00 0.00 H new ATOM 0 HG2 GLU A 39 2.562 -7.400 2.729 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.198 -8.883 3.588 1.00 0.00 H new ATOM 508 N ARG A 40 -1.235 -8.427 -0.318 1.00 0.00 N ATOM 509 CA ARG A 40 -2.126 -9.253 -1.116 1.00 0.00 C ATOM 510 C ARG A 40 -2.498 -8.532 -2.413 1.00 0.00 C ATOM 511 O ARG A 40 -2.973 -9.156 -3.360 1.00 0.00 O ATOM 512 CB ARG A 40 -3.403 -9.589 -0.343 1.00 0.00 C ATOM 513 CG ARG A 40 -4.334 -8.377 -0.266 1.00 0.00 C ATOM 514 CD ARG A 40 -5.497 -8.515 -1.251 1.00 0.00 C ATOM 515 NE ARG A 40 -6.355 -9.657 -0.862 1.00 0.00 N ATOM 516 CZ ARG A 40 -7.307 -10.193 -1.656 1.00 0.00 C ATOM 517 NH1 ARG A 40 -7.580 -9.650 -2.861 1.00 0.00 N ATOM 518 NH2 ARG A 40 -7.966 -11.257 -1.236 1.00 0.00 N ATOM 0 H ARG A 40 -1.705 -7.805 0.340 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.601 -10.179 -1.349 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.919 -10.418 -0.829 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.146 -9.919 0.664 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.722 -8.276 0.748 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.773 -7.469 -0.485 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.084 -7.597 -1.265 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -5.114 -8.664 -2.261 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.219 -10.064 0.063 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -7.066 -8.828 -3.178 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.301 -10.061 -3.454 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.753 -11.662 -0.324 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.688 -11.674 -1.823 1.00 0.00 H new ATOM 528 N CYS A 41 -2.269 -7.227 -2.414 1.00 0.00 N ATOM 529 CA CYS A 41 -2.502 -6.426 -3.605 1.00 0.00 C ATOM 530 C CYS A 41 -1.175 -6.275 -4.349 1.00 0.00 C ATOM 531 O CYS A 41 -1.092 -5.547 -5.338 1.00 0.00 O ATOM 532 CB CYS A 41 -3.123 -5.071 -3.262 1.00 0.00 C ATOM 533 SG CYS A 41 -4.542 -5.145 -2.109 1.00 0.00 S ATOM 0 H CYS A 41 -1.924 -6.704 -1.609 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.223 -6.929 -4.250 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.353 -4.434 -2.827 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -3.448 -4.592 -4.186 1.00 0.00 H new ATOM 537 N GLN A 42 -0.167 -6.972 -3.845 1.00 0.00 N ATOM 538 CA GLN A 42 1.173 -6.858 -4.398 1.00 0.00 C ATOM 539 C GLN A 42 1.144 -7.085 -5.911 1.00 0.00 C ATOM 540 O GLN A 42 1.912 -6.471 -6.648 1.00 0.00 O ATOM 541 CB GLN A 42 2.132 -7.834 -3.715 1.00 0.00 C ATOM 542 CG GLN A 42 3.504 -7.819 -4.392 1.00 0.00 C ATOM 543 CD GLN A 42 3.627 -8.957 -5.406 1.00 0.00 C ATOM 544 OE1 GLN A 42 3.738 -8.748 -6.603 1.00 0.00 O ATOM 545 NE2 GLN A 42 3.603 -10.171 -4.863 1.00 0.00 N ATOM 0 H GLN A 42 -0.251 -7.618 -3.060 1.00 0.00 H new ATOM 0 HA GLN A 42 1.539 -5.849 -4.209 1.00 0.00 H new ATOM 0 HB2 GLN A 42 2.239 -7.569 -2.663 1.00 0.00 H new ATOM 0 HB3 GLN A 42 1.717 -8.841 -3.749 1.00 0.00 H new ATOM 0 HG2 GLN A 42 3.656 -6.863 -4.893 1.00 0.00 H new ATOM 0 HG3 GLN A 42 4.286 -7.912 -3.639 1.00 0.00 H new ATOM 0 HE21 GLN A 42 3.508 -10.276 -3.853 1.00 0.00 H new ATOM 0 HE22 GLN A 42 3.680 -10.997 -5.457 1.00 0.00 H new ATOM 552 N ASN A 43 0.250 -7.969 -6.327 1.00 0.00 N ATOM 553 CA ASN A 43 0.237 -8.429 -7.705 1.00 0.00 C ATOM 554 C ASN A 43 -0.093 -7.254 -8.627 1.00 0.00 C ATOM 555 O ASN A 43 0.312 -7.238 -9.789 1.00 0.00 O ATOM 556 CB ASN A 43 -0.825 -9.509 -7.917 1.00 0.00 C ATOM 557 CG ASN A 43 -0.220 -10.908 -7.782 1.00 0.00 C ATOM 558 OD1 ASN A 43 -0.245 -11.712 -8.699 1.00 0.00 O ATOM 559 ND2 ASN A 43 0.322 -11.150 -6.593 1.00 0.00 N ATOM 0 H ASN A 43 -0.471 -8.379 -5.734 1.00 0.00 H new ATOM 0 HA ASN A 43 1.220 -8.842 -7.931 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.626 -9.384 -7.189 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.271 -9.396 -8.905 1.00 0.00 H new ATOM 0 HD21 ASN A 43 0.752 -12.055 -6.403 1.00 0.00 H new ATOM 0 HD22 ASN A 43 0.308 -10.431 -5.870 1.00 0.00 H new ATOM 564 N GLN A 44 -0.825 -6.297 -8.076 1.00 0.00 N ATOM 565 CA GLN A 44 -1.083 -5.052 -8.779 1.00 0.00 C ATOM 566 C GLN A 44 0.014 -4.031 -8.470 1.00 0.00 C ATOM 567 O GLN A 44 0.520 -3.366 -9.372 1.00 0.00 O ATOM 568 CB GLN A 44 -2.464 -4.498 -8.424 1.00 0.00 C ATOM 569 CG GLN A 44 -2.834 -3.323 -9.331 1.00 0.00 C ATOM 570 CD GLN A 44 -4.309 -2.950 -9.173 1.00 0.00 C ATOM 571 OE1 GLN A 44 -4.661 -1.926 -8.612 1.00 0.00 O ATOM 572 NE2 GLN A 44 -5.150 -3.837 -9.698 1.00 0.00 N ATOM 0 H GLN A 44 -1.248 -6.359 -7.150 1.00 0.00 H new ATOM 0 HA GLN A 44 -1.073 -5.253 -9.850 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -3.211 -5.286 -8.520 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -2.474 -4.175 -7.383 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -2.210 -2.462 -9.090 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -2.630 -3.583 -10.370 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -4.788 -4.675 -10.154 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.156 -3.680 -9.644 1.00 0.00 H new ATOM 579 N GLU A 45 0.347 -3.937 -7.191 1.00 0.00 N ATOM 580 CA GLU A 45 1.334 -2.970 -6.744 1.00 0.00 C ATOM 581 C GLU A 45 2.725 -3.356 -7.250 1.00 0.00 C ATOM 582 O GLU A 45 2.883 -4.375 -7.923 1.00 0.00 O ATOM 583 CB GLU A 45 1.323 -2.840 -5.218 1.00 0.00 C ATOM 584 CG GLU A 45 1.629 -1.404 -4.789 1.00 0.00 C ATOM 585 CD GLU A 45 2.913 -1.340 -3.960 1.00 0.00 C ATOM 586 OE1 GLU A 45 3.958 -0.906 -4.468 1.00 0.00 O ATOM 587 OE2 GLU A 45 2.800 -1.763 -2.747 1.00 0.00 O ATOM 0 H GLU A 45 -0.050 -4.515 -6.450 1.00 0.00 H new ATOM 0 HA GLU A 45 1.074 -1.997 -7.162 1.00 0.00 H new ATOM 0 HB2 GLU A 45 0.349 -3.140 -4.831 1.00 0.00 H new ATOM 0 HB3 GLU A 45 2.060 -3.517 -4.786 1.00 0.00 H new ATOM 0 HG2 GLU A 45 1.730 -0.771 -5.671 1.00 0.00 H new ATOM 0 HG3 GLU A 45 0.796 -1.010 -4.207 1.00 0.00 H new ATOM 593 N PHE A 46 3.698 -2.524 -6.909 1.00 0.00 N ATOM 594 CA PHE A 46 5.086 -2.834 -7.204 1.00 0.00 C ATOM 595 C PHE A 46 5.877 -3.088 -5.919 1.00 0.00 C ATOM 596 O PHE A 46 7.038 -2.699 -5.815 1.00 0.00 O ATOM 597 CB PHE A 46 5.674 -1.615 -7.919 1.00 0.00 C ATOM 598 CG PHE A 46 5.363 -0.283 -7.234 1.00 0.00 C ATOM 599 CD1 PHE A 46 4.235 0.403 -7.562 1.00 0.00 C ATOM 600 CD2 PHE A 46 6.215 0.216 -6.299 1.00 0.00 C ATOM 601 CE1 PHE A 46 3.947 1.640 -6.927 1.00 0.00 C ATOM 602 CE2 PHE A 46 5.926 1.453 -5.664 1.00 0.00 C ATOM 603 CZ PHE A 46 4.799 2.138 -5.991 1.00 0.00 C ATOM 0 H PHE A 46 3.552 -1.635 -6.431 1.00 0.00 H new ATOM 0 HA PHE A 46 5.144 -3.733 -7.817 1.00 0.00 H new ATOM 0 HB2 PHE A 46 6.755 -1.733 -7.987 1.00 0.00 H new ATOM 0 HB3 PHE A 46 5.292 -1.585 -8.939 1.00 0.00 H new ATOM 0 HD1 PHE A 46 3.559 0.007 -8.305 1.00 0.00 H new ATOM 0 HD2 PHE A 46 7.111 -0.328 -6.039 1.00 0.00 H new ATOM 0 HE1 PHE A 46 3.052 2.185 -7.187 1.00 0.00 H new ATOM 0 HE2 PHE A 46 6.602 1.849 -4.921 1.00 0.00 H new ATOM 0 HZ PHE A 46 4.580 3.078 -5.507 1.00 0.00 H new ATOM 612 N GLU A 47 5.215 -3.739 -4.974 1.00 0.00 N ATOM 613 CA GLU A 47 5.734 -3.823 -3.620 1.00 0.00 C ATOM 614 C GLU A 47 7.079 -4.553 -3.612 1.00 0.00 C ATOM 615 O GLU A 47 7.927 -4.290 -2.761 1.00 0.00 O ATOM 616 CB GLU A 47 4.733 -4.509 -2.690 1.00 0.00 C ATOM 617 CG GLU A 47 5.197 -4.437 -1.234 1.00 0.00 C ATOM 618 CD GLU A 47 5.580 -3.006 -0.851 1.00 0.00 C ATOM 619 OE1 GLU A 47 4.711 -2.123 -0.807 1.00 0.00 O ATOM 620 OE2 GLU A 47 6.831 -2.828 -0.593 1.00 0.00 O ATOM 0 H GLU A 47 4.324 -4.213 -5.119 1.00 0.00 H new ATOM 0 HA GLU A 47 5.889 -2.810 -3.248 1.00 0.00 H new ATOM 0 HB2 GLU A 47 3.757 -4.035 -2.788 1.00 0.00 H new ATOM 0 HB3 GLU A 47 4.612 -5.551 -2.986 1.00 0.00 H new ATOM 0 HG2 GLU A 47 4.403 -4.793 -0.577 1.00 0.00 H new ATOM 0 HG3 GLU A 47 6.052 -5.098 -1.088 1.00 0.00 H new