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 12 GLN : amide:sc= 0.82 K(o=1.5,f=-0.012) USER MOD Set 1.2: A 16 GLN : amide:sc= 0.713 K(o=1.5,f=-1.1) USER MOD Single : A 8 ASN : amide:sc= 0.852 K(o=0.85,f=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.104 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.715 K(o=-0.72,f=-3.8!) USER MOD Single : A 15 MET CE :methyl 179:sc= 0 (180deg=-0.00151) USER MOD Single : A 17 HIS : no HD1:sc= -0.212 X(o=-0.21,f=-0.22) USER MOD Single : A 18 LYS NZ :NH3+ -145:sc= 1.21 (180deg=-0.475) USER MOD Single : A 19 ASN : amide:sc= -0.554 X(o=-0.55,f=-0.095) USER MOD Single : A 24 ASN : amide:sc= 0.0226 K(o=0.023,f=-7.5!) USER MOD Single : A 28 THR OG1 : rot 18:sc= 1.13 USER MOD Single : A 34 LYS NZ :NH3+ 145:sc= -0.769 (180deg=-1.26) USER MOD Single : A 35 THR OG1 : rot 109:sc= 0.723 USER MOD Single : A 36 SER OG : rot 71:sc= 0.915 USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= 1.18 K(o=1.2,f=-0.031) USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 GLN : amide:sc= -0.159 K(o=-0.16,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 40 N CYS A 4 -6.781 -8.028 -7.326 1.00 0.00 N ATOM 41 CA CYS A 4 -6.968 -7.836 -5.898 1.00 0.00 C ATOM 42 C CYS A 4 -6.850 -6.342 -5.593 1.00 0.00 C ATOM 43 O CYS A 4 -5.933 -5.678 -6.074 1.00 0.00 O ATOM 44 CB CYS A 4 -5.974 -8.665 -5.081 1.00 0.00 C ATOM 45 SG CYS A 4 -6.206 -8.573 -3.268 1.00 0.00 S ATOM 0 HA CYS A 4 -7.959 -8.187 -5.609 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.051 -9.707 -5.391 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.963 -8.335 -5.321 1.00 0.00 H new ATOM 49 N ASP A 5 -7.791 -5.857 -4.798 1.00 0.00 N ATOM 50 CA ASP A 5 -8.028 -4.426 -4.706 1.00 0.00 C ATOM 51 C ASP A 5 -6.815 -3.751 -4.064 1.00 0.00 C ATOM 52 O ASP A 5 -6.657 -3.782 -2.844 1.00 0.00 O ATOM 53 CB ASP A 5 -9.251 -4.125 -3.837 1.00 0.00 C ATOM 54 CG ASP A 5 -9.712 -2.666 -3.850 1.00 0.00 C ATOM 55 OD1 ASP A 5 -10.683 -2.297 -3.175 1.00 0.00 O ATOM 56 OD2 ASP A 5 -9.018 -1.883 -4.604 1.00 0.00 O ATOM 0 H ASP A 5 -8.399 -6.429 -4.211 1.00 0.00 H new ATOM 0 HA ASP A 5 -8.199 -4.048 -5.714 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -10.077 -4.754 -4.169 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -9.026 -4.410 -2.809 1.00 0.00 H new ATOM 61 N ILE A 6 -5.988 -3.160 -4.913 1.00 0.00 N ATOM 62 CA ILE A 6 -4.855 -2.384 -4.438 1.00 0.00 C ATOM 63 C ILE A 6 -5.364 -1.204 -3.607 1.00 0.00 C ATOM 64 O ILE A 6 -4.744 -0.827 -2.614 1.00 0.00 O ATOM 65 CB ILE A 6 -3.959 -1.972 -5.607 1.00 0.00 C ATOM 66 CG1 ILE A 6 -2.588 -1.509 -5.111 1.00 0.00 C ATOM 67 CG2 ILE A 6 -4.642 -0.913 -6.475 1.00 0.00 C ATOM 68 CD1 ILE A 6 -1.721 -1.019 -6.272 1.00 0.00 C ATOM 0 H ILE A 6 -6.080 -3.203 -5.928 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.227 -2.988 -3.784 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.795 -2.847 -6.236 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.713 -0.708 -4.382 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.086 -2.330 -4.599 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.983 -0.638 -7.299 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.573 -1.315 -6.874 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -4.856 -0.031 -5.872 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.752 -0.696 -5.891 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.578 -1.829 -6.987 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.214 -0.182 -6.766 1.00 0.00 H new ATOM 78 N GLY A 7 -6.488 -0.655 -4.044 1.00 0.00 N ATOM 79 CA GLY A 7 -6.859 0.696 -3.658 1.00 0.00 C ATOM 80 C GLY A 7 -7.958 0.680 -2.595 1.00 0.00 C ATOM 81 O GLY A 7 -8.759 1.610 -2.511 1.00 0.00 O ATOM 0 H GLY A 7 -7.153 -1.121 -4.661 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.985 1.221 -3.274 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.203 1.247 -4.534 1.00 0.00 H new ATOM 85 N ASN A 8 -7.961 -0.386 -1.809 1.00 0.00 N ATOM 86 CA ASN A 8 -8.945 -0.531 -0.749 1.00 0.00 C ATOM 87 C ASN A 8 -8.523 0.315 0.453 1.00 0.00 C ATOM 88 O ASN A 8 -9.370 0.862 1.159 1.00 0.00 O ATOM 89 CB ASN A 8 -9.047 -1.987 -0.289 1.00 0.00 C ATOM 90 CG ASN A 8 -10.370 -2.242 0.436 1.00 0.00 C ATOM 91 OD1 ASN A 8 -10.439 -2.308 1.652 1.00 0.00 O ATOM 92 ND2 ASN A 8 -11.414 -2.382 -0.376 1.00 0.00 N ATOM 0 H ASN A 8 -7.298 -1.158 -1.884 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.910 -0.206 -1.138 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.966 -2.651 -1.150 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.214 -2.222 0.374 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -12.342 -2.556 0.011 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -11.287 -2.315 -1.386 1.00 0.00 H new ATOM 97 N ILE A 9 -7.216 0.398 0.649 1.00 0.00 N ATOM 98 CA ILE A 9 -6.677 0.849 1.920 1.00 0.00 C ATOM 99 C ILE A 9 -6.119 2.265 1.760 1.00 0.00 C ATOM 100 O ILE A 9 -6.286 3.106 2.641 1.00 0.00 O ATOM 101 CB ILE A 9 -5.656 -0.157 2.456 1.00 0.00 C ATOM 102 CG1 ILE A 9 -4.782 0.475 3.542 1.00 0.00 C ATOM 103 CG2 ILE A 9 -4.820 -0.748 1.320 1.00 0.00 C ATOM 104 CD1 ILE A 9 -3.482 1.022 2.950 1.00 0.00 C ATOM 0 H ILE A 9 -6.514 0.160 -0.052 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.465 0.900 2.671 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.199 -0.981 2.918 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -5.330 1.280 4.032 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.553 -0.267 4.307 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.102 -1.460 1.728 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.475 -1.258 0.614 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.286 0.052 0.807 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.880 1.466 3.743 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.925 0.210 2.482 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.714 1.781 2.203 1.00 0.00 H new ATOM 114 N THR A 10 -5.467 2.485 0.626 1.00 0.00 N ATOM 115 CA THR A 10 -4.740 3.724 0.410 1.00 0.00 C ATOM 116 C THR A 10 -5.714 4.893 0.248 1.00 0.00 C ATOM 117 O THR A 10 -5.337 6.049 0.430 1.00 0.00 O ATOM 118 CB THR A 10 -3.821 3.527 -0.798 1.00 0.00 C ATOM 119 OG1 THR A 10 -4.636 2.846 -1.747 1.00 0.00 O ATOM 120 CG2 THR A 10 -2.682 2.547 -0.512 1.00 0.00 C ATOM 0 H THR A 10 -5.428 1.826 -0.152 1.00 0.00 H new ATOM 0 HA THR A 10 -4.121 3.975 1.271 1.00 0.00 H new ATOM 0 HB THR A 10 -3.405 4.489 -1.099 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.119 2.680 -2.563 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.060 2.443 -1.401 1.00 0.00 H new ATOM 0 HG22 THR A 10 -2.077 2.923 0.313 1.00 0.00 H new ATOM 0 HG23 THR A 10 -3.097 1.575 -0.244 1.00 0.00 H new ATOM 128 N SER A 11 -6.948 4.550 -0.090 1.00 0.00 N ATOM 129 CA SER A 11 -8.020 5.531 -0.105 1.00 0.00 C ATOM 130 C SER A 11 -7.950 6.401 1.151 1.00 0.00 C ATOM 131 O SER A 11 -8.158 7.612 1.085 1.00 0.00 O ATOM 132 CB SER A 11 -9.387 4.853 -0.207 1.00 0.00 C ATOM 133 OG SER A 11 -10.454 5.796 -0.175 1.00 0.00 O ATOM 0 H SER A 11 -7.230 3.606 -0.356 1.00 0.00 H new ATOM 0 HA SER A 11 -7.893 6.163 -0.984 1.00 0.00 H new ATOM 0 HB2 SER A 11 -9.439 4.278 -1.132 1.00 0.00 H new ATOM 0 HB3 SER A 11 -9.503 4.146 0.614 1.00 0.00 H new ATOM 0 HG SER A 11 -11.310 5.324 -0.244 1.00 0.00 H new ATOM 138 N GLN A 12 -7.657 5.750 2.267 1.00 0.00 N ATOM 139 CA GLN A 12 -7.553 6.450 3.537 1.00 0.00 C ATOM 140 C GLN A 12 -6.214 7.185 3.629 1.00 0.00 C ATOM 141 O GLN A 12 -6.180 8.394 3.853 1.00 0.00 O ATOM 142 CB GLN A 12 -7.731 5.485 4.711 1.00 0.00 C ATOM 143 CG GLN A 12 -7.952 6.248 6.018 1.00 0.00 C ATOM 144 CD GLN A 12 -8.225 5.286 7.176 1.00 0.00 C ATOM 145 OE1 GLN A 12 -9.280 4.681 7.277 1.00 0.00 O ATOM 146 NE2 GLN A 12 -7.220 5.178 8.039 1.00 0.00 N ATOM 0 H GLN A 12 -7.488 4.745 2.319 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.354 7.187 3.591 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.580 4.828 4.521 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -6.850 4.850 4.801 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -7.074 6.853 6.243 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -8.791 6.934 5.905 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -6.364 5.713 7.895 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -7.305 4.560 8.846 1.00 0.00 H new ATOM 153 N CYS A 13 -5.144 6.424 3.452 1.00 0.00 N ATOM 154 CA CYS A 13 -3.823 6.887 3.843 1.00 0.00 C ATOM 155 C CYS A 13 -3.475 8.115 3.001 1.00 0.00 C ATOM 156 O CYS A 13 -2.834 9.045 3.487 1.00 0.00 O ATOM 157 CB CYS A 13 -2.773 5.783 3.705 1.00 0.00 C ATOM 158 SG CYS A 13 -3.144 4.250 4.634 1.00 0.00 S ATOM 0 H CYS A 13 -5.165 5.490 3.043 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.829 7.162 4.898 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.665 5.534 2.649 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.812 6.171 4.041 1.00 0.00 H new ATOM 162 N GLN A 14 -3.914 8.080 1.751 1.00 0.00 N ATOM 163 CA GLN A 14 -3.519 9.094 0.789 1.00 0.00 C ATOM 164 C GLN A 14 -3.934 10.483 1.282 1.00 0.00 C ATOM 165 O GLN A 14 -3.180 11.445 1.145 1.00 0.00 O ATOM 166 CB GLN A 14 -4.111 8.803 -0.591 1.00 0.00 C ATOM 167 CG GLN A 14 -3.496 7.539 -1.195 1.00 0.00 C ATOM 168 CD GLN A 14 -2.302 7.883 -2.088 1.00 0.00 C ATOM 169 OE1 GLN A 14 -1.491 8.741 -1.781 1.00 0.00 O ATOM 170 NE2 GLN A 14 -2.239 7.166 -3.207 1.00 0.00 N ATOM 0 H GLN A 14 -4.540 7.364 1.382 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.433 9.072 0.693 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.191 8.683 -0.509 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.933 9.650 -1.253 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -3.177 6.869 -0.397 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -4.248 7.006 -1.777 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.951 6.463 -3.403 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.478 7.319 -3.869 1.00 0.00 H new ATOM 177 N MET A 15 -5.132 10.542 1.845 1.00 0.00 N ATOM 178 CA MET A 15 -5.662 11.798 2.346 1.00 0.00 C ATOM 179 C MET A 15 -5.259 12.021 3.804 1.00 0.00 C ATOM 180 O MET A 15 -5.039 13.156 4.224 1.00 0.00 O ATOM 181 CB MET A 15 -7.188 11.789 2.232 1.00 0.00 C ATOM 182 CG MET A 15 -7.629 11.587 0.781 1.00 0.00 C ATOM 183 SD MET A 15 -9.370 11.940 0.617 1.00 0.00 S ATOM 184 CE MET A 15 -10.055 10.389 1.178 1.00 0.00 C ATOM 0 H MET A 15 -5.751 9.740 1.965 1.00 0.00 H new ATOM 0 HA MET A 15 -5.249 12.610 1.748 1.00 0.00 H new ATOM 0 HB2 MET A 15 -7.598 10.994 2.854 1.00 0.00 H new ATOM 0 HB3 MET A 15 -7.590 12.729 2.610 1.00 0.00 H new ATOM 0 HG2 MET A 15 -7.054 12.239 0.123 1.00 0.00 H new ATOM 0 HG3 MET A 15 -7.427 10.562 0.470 1.00 0.00 H new ATOM 0 HE1 MET A 15 -11.143 10.443 1.156 1.00 0.00 H new ATOM 0 HE2 MET A 15 -9.718 9.585 0.524 1.00 0.00 H new ATOM 0 HE3 MET A 15 -9.722 10.191 2.197 1.00 0.00 H new ATOM 192 N GLN A 16 -5.177 10.921 4.537 1.00 0.00 N ATOM 193 CA GLN A 16 -4.994 10.992 5.977 1.00 0.00 C ATOM 194 C GLN A 16 -3.619 11.578 6.308 1.00 0.00 C ATOM 195 O GLN A 16 -3.508 12.478 7.139 1.00 0.00 O ATOM 196 CB GLN A 16 -5.173 9.617 6.621 1.00 0.00 C ATOM 197 CG GLN A 16 -5.149 9.718 8.148 1.00 0.00 C ATOM 198 CD GLN A 16 -5.333 8.343 8.792 1.00 0.00 C ATOM 199 OE1 GLN A 16 -5.372 7.319 8.130 1.00 0.00 O ATOM 200 NE2 GLN A 16 -5.442 8.377 10.117 1.00 0.00 N ATOM 0 H GLN A 16 -5.234 9.975 4.161 1.00 0.00 H new ATOM 0 HA GLN A 16 -5.758 11.651 6.389 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -6.118 9.180 6.297 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.381 8.948 6.285 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.203 10.152 8.472 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -5.939 10.389 8.484 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -5.401 9.269 10.609 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.567 7.511 10.641 1.00 0.00 H new ATOM 207 N HIS A 17 -2.607 11.043 5.641 1.00 0.00 N ATOM 208 CA HIS A 17 -1.232 11.367 5.982 1.00 0.00 C ATOM 209 C HIS A 17 -0.324 11.072 4.786 1.00 0.00 C ATOM 210 O HIS A 17 0.401 10.078 4.783 1.00 0.00 O ATOM 211 CB HIS A 17 -0.800 10.629 7.251 1.00 0.00 C ATOM 212 CG HIS A 17 -1.313 9.213 7.344 1.00 0.00 C ATOM 213 ND1 HIS A 17 -1.749 8.649 8.530 1.00 0.00 N ATOM 214 CD2 HIS A 17 -1.456 8.252 6.386 1.00 0.00 C ATOM 215 CE1 HIS A 17 -2.135 7.405 8.287 1.00 0.00 C ATOM 216 NE2 HIS A 17 -1.952 7.161 6.956 1.00 0.00 N ATOM 0 H HIS A 17 -2.712 10.388 4.866 1.00 0.00 H new ATOM 0 HA HIS A 17 -1.148 12.431 6.203 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.289 10.613 7.297 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -1.148 11.188 8.120 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -1.208 8.361 5.341 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -2.525 6.707 9.013 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -2.162 6.284 6.478 1.00 0.00 H new ATOM 223 N LYS A 18 -0.392 11.954 3.801 1.00 0.00 N ATOM 224 CA LYS A 18 0.374 11.773 2.579 1.00 0.00 C ATOM 225 C LYS A 18 0.569 13.129 1.899 1.00 0.00 C ATOM 226 O LYS A 18 1.697 13.601 1.759 1.00 0.00 O ATOM 227 CB LYS A 18 -0.287 10.724 1.683 1.00 0.00 C ATOM 228 CG LYS A 18 0.709 9.632 1.289 1.00 0.00 C ATOM 229 CD LYS A 18 1.671 10.131 0.209 1.00 0.00 C ATOM 230 CE LYS A 18 3.068 9.536 0.402 1.00 0.00 C ATOM 231 NZ LYS A 18 3.776 10.223 1.504 1.00 0.00 N ATOM 0 H LYS A 18 -0.966 12.797 3.823 1.00 0.00 H new ATOM 0 HA LYS A 18 1.367 11.384 2.805 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.134 10.278 2.204 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.681 11.203 0.786 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.274 9.316 2.166 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.170 8.757 0.925 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.290 9.861 -0.776 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.727 11.219 0.242 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.989 8.471 0.621 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.641 9.630 -0.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.790 10.284 1.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.389 11.181 1.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.647 9.688 2.386 1.00 0.00 H new ATOM 240 N ASN A 19 -0.546 13.718 1.493 1.00 0.00 N ATOM 241 CA ASN A 19 -0.520 14.745 0.466 1.00 0.00 C ATOM 242 C ASN A 19 0.066 14.158 -0.820 1.00 0.00 C ATOM 243 O ASN A 19 0.623 13.062 -0.809 1.00 0.00 O ATOM 244 CB ASN A 19 0.357 15.925 0.890 1.00 0.00 C ATOM 245 CG ASN A 19 -0.153 17.234 0.283 1.00 0.00 C ATOM 246 OD1 ASN A 19 -1.087 17.850 0.768 1.00 0.00 O ATOM 247 ND2 ASN A 19 0.511 17.621 -0.802 1.00 0.00 N ATOM 0 H ASN A 19 -1.474 13.503 1.857 1.00 0.00 H new ATOM 0 HA ASN A 19 -1.541 15.093 0.310 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.366 16.004 1.977 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.386 15.750 0.574 1.00 0.00 H new ATOM 0 HD21 ASN A 19 0.247 18.482 -1.281 1.00 0.00 H new ATOM 0 HD22 ASN A 19 1.284 17.057 -1.155 1.00 0.00 H new ATOM 252 N CYS A 20 -0.080 14.916 -1.898 1.00 0.00 N ATOM 253 CA CYS A 20 0.397 14.471 -3.196 1.00 0.00 C ATOM 254 C CYS A 20 -0.614 13.471 -3.763 1.00 0.00 C ATOM 255 O CYS A 20 -1.069 13.618 -4.896 1.00 0.00 O ATOM 256 CB CYS A 20 1.802 13.872 -3.107 1.00 0.00 C ATOM 257 SG CYS A 20 2.961 14.790 -2.029 1.00 0.00 S ATOM 0 H CYS A 20 -0.522 15.835 -1.898 1.00 0.00 H new ATOM 0 HA CYS A 20 0.478 15.325 -3.868 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.723 12.848 -2.742 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.224 13.821 -4.111 1.00 0.00 H new ATOM 261 N GLU A 21 -0.935 12.477 -2.948 1.00 0.00 N ATOM 262 CA GLU A 21 -2.048 11.592 -3.250 1.00 0.00 C ATOM 263 C GLU A 21 -1.639 10.569 -4.312 1.00 0.00 C ATOM 264 O GLU A 21 -2.419 10.255 -5.208 1.00 0.00 O ATOM 265 CB GLU A 21 -3.275 12.388 -3.699 1.00 0.00 C ATOM 266 CG GLU A 21 -4.567 11.641 -3.360 1.00 0.00 C ATOM 267 CD GLU A 21 -5.784 12.354 -3.952 1.00 0.00 C ATOM 268 OE1 GLU A 21 -5.641 13.430 -4.551 1.00 0.00 O ATOM 269 OE2 GLU A 21 -6.910 11.750 -3.773 1.00 0.00 O ATOM 0 H GLU A 21 -0.444 12.265 -2.079 1.00 0.00 H new ATOM 0 HA GLU A 21 -2.317 11.055 -2.341 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.277 13.364 -3.214 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -3.225 12.566 -4.773 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -4.514 10.623 -3.746 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.675 11.567 -2.278 1.00 0.00 H new ATOM 275 N ASP A 22 -0.415 10.079 -4.175 1.00 0.00 N ATOM 276 CA ASP A 22 0.122 9.130 -5.135 1.00 0.00 C ATOM 277 C ASP A 22 1.042 8.145 -4.412 1.00 0.00 C ATOM 278 O ASP A 22 1.598 8.464 -3.362 1.00 0.00 O ATOM 279 CB ASP A 22 0.944 9.842 -6.211 1.00 0.00 C ATOM 280 CG ASP A 22 0.176 10.882 -7.030 1.00 0.00 C ATOM 281 OD1 ASP A 22 0.490 12.080 -6.997 1.00 0.00 O ATOM 282 OD2 ASP A 22 -0.797 10.409 -7.735 1.00 0.00 O ATOM 0 H ASP A 22 0.219 10.322 -3.414 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.716 8.613 -5.603 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.792 10.332 -5.734 1.00 0.00 H new ATOM 0 HB3 ASP A 22 1.350 9.093 -6.891 1.00 0.00 H new ATOM 287 N ALA A 23 1.175 6.966 -5.003 1.00 0.00 N ATOM 288 CA ALA A 23 1.956 5.905 -4.388 1.00 0.00 C ATOM 289 C ALA A 23 3.439 6.271 -4.445 1.00 0.00 C ATOM 290 O ALA A 23 4.139 6.200 -3.436 1.00 0.00 O ATOM 291 CB ALA A 23 1.654 4.579 -5.089 1.00 0.00 C ATOM 0 H ALA A 23 0.756 6.722 -5.900 1.00 0.00 H new ATOM 0 HA ALA A 23 1.687 5.788 -3.338 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.239 3.783 -4.629 1.00 0.00 H new ATOM 0 HB2 ALA A 23 0.592 4.351 -4.994 1.00 0.00 H new ATOM 0 HB3 ALA A 23 1.915 4.658 -6.144 1.00 0.00 H new ATOM 297 N ASN A 24 3.877 6.654 -5.636 1.00 0.00 N ATOM 298 CA ASN A 24 5.283 6.950 -5.857 1.00 0.00 C ATOM 299 C ASN A 24 5.577 8.378 -5.394 1.00 0.00 C ATOM 300 O ASN A 24 6.644 8.649 -4.844 1.00 0.00 O ATOM 301 CB ASN A 24 5.639 6.852 -7.341 1.00 0.00 C ATOM 302 CG ASN A 24 4.778 7.802 -8.176 1.00 0.00 C ATOM 303 OD1 ASN A 24 3.603 8.003 -7.919 1.00 0.00 O ATOM 304 ND2 ASN A 24 5.426 8.372 -9.187 1.00 0.00 N ATOM 0 H ASN A 24 3.283 6.766 -6.458 1.00 0.00 H new ATOM 0 HA ASN A 24 5.873 6.225 -5.296 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.693 7.092 -7.482 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.496 5.828 -7.686 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.938 9.022 -9.804 1.00 0.00 H new ATOM 0 HD22 ASN A 24 6.411 8.159 -9.346 1.00 0.00 H new ATOM 309 N GLY A 25 4.612 9.254 -5.633 1.00 0.00 N ATOM 310 CA GLY A 25 4.776 10.658 -5.294 1.00 0.00 C ATOM 311 C GLY A 25 4.873 10.849 -3.779 1.00 0.00 C ATOM 312 O GLY A 25 3.934 10.534 -3.049 1.00 0.00 O ATOM 0 H GLY A 25 3.714 9.019 -6.057 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.675 11.048 -5.772 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.934 11.230 -5.683 1.00 0.00 H new ATOM 316 N CYS A 26 6.017 11.364 -3.351 1.00 0.00 N ATOM 317 CA CYS A 26 6.203 11.716 -1.955 1.00 0.00 C ATOM 318 C CYS A 26 6.252 10.425 -1.135 1.00 0.00 C ATOM 319 O CYS A 26 6.008 10.441 0.071 1.00 0.00 O ATOM 320 CB CYS A 26 5.109 12.665 -1.460 1.00 0.00 C ATOM 321 SG CYS A 26 4.805 14.113 -2.537 1.00 0.00 S ATOM 0 H CYS A 26 6.824 11.546 -3.948 1.00 0.00 H new ATOM 0 HA CYS A 26 7.142 12.256 -1.836 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.180 12.104 -1.358 1.00 0.00 H new ATOM 0 HB3 CYS A 26 5.378 13.020 -0.465 1.00 0.00 H new ATOM 325 N ASP A 27 6.567 9.337 -1.823 1.00 0.00 N ATOM 326 CA ASP A 27 6.532 8.024 -1.203 1.00 0.00 C ATOM 327 C ASP A 27 7.330 8.060 0.103 1.00 0.00 C ATOM 328 O ASP A 27 8.545 8.250 0.088 1.00 0.00 O ATOM 329 CB ASP A 27 7.164 6.968 -2.113 1.00 0.00 C ATOM 330 CG ASP A 27 7.355 5.592 -1.472 1.00 0.00 C ATOM 331 OD1 ASP A 27 6.380 4.888 -1.168 1.00 0.00 O ATOM 332 OD2 ASP A 27 8.583 5.244 -1.283 1.00 0.00 O ATOM 0 H ASP A 27 6.848 9.338 -2.804 1.00 0.00 H new ATOM 0 HA ASP A 27 5.489 7.765 -1.020 1.00 0.00 H new ATOM 0 HB2 ASP A 27 6.541 6.855 -3.000 1.00 0.00 H new ATOM 0 HB3 ASP A 27 8.134 7.333 -2.449 1.00 0.00 H new ATOM 337 N THR A 28 6.613 7.874 1.202 1.00 0.00 N ATOM 338 CA THR A 28 7.255 7.711 2.496 1.00 0.00 C ATOM 339 C THR A 28 6.353 6.916 3.441 1.00 0.00 C ATOM 340 O THR A 28 6.740 5.856 3.929 1.00 0.00 O ATOM 341 CB THR A 28 7.615 9.101 3.023 1.00 0.00 C ATOM 342 OG1 THR A 28 8.903 9.359 2.473 1.00 0.00 O ATOM 343 CG2 THR A 28 7.846 9.111 4.536 1.00 0.00 C ATOM 0 H THR A 28 5.594 7.833 1.223 1.00 0.00 H new ATOM 0 HA THR A 28 8.175 7.132 2.412 1.00 0.00 H new ATOM 0 HB THR A 28 6.818 9.802 2.773 1.00 0.00 H new ATOM 0 HG1 THR A 28 9.066 8.750 1.723 1.00 0.00 H new ATOM 0 HG21 THR A 28 8.099 10.121 4.859 1.00 0.00 H new ATOM 0 HG22 THR A 28 6.939 8.783 5.045 1.00 0.00 H new ATOM 0 HG23 THR A 28 8.665 8.436 4.783 1.00 0.00 H new ATOM 351 N ILE A 29 5.167 7.459 3.672 1.00 0.00 N ATOM 352 CA ILE A 29 4.234 6.852 4.607 1.00 0.00 C ATOM 353 C ILE A 29 3.492 5.711 3.909 1.00 0.00 C ATOM 354 O ILE A 29 3.310 4.639 4.486 1.00 0.00 O ATOM 355 CB ILE A 29 3.309 7.912 5.206 1.00 0.00 C ATOM 356 CG1 ILE A 29 3.879 8.460 6.517 1.00 0.00 C ATOM 357 CG2 ILE A 29 1.890 7.366 5.382 1.00 0.00 C ATOM 358 CD1 ILE A 29 3.651 7.477 7.667 1.00 0.00 C ATOM 0 H ILE A 29 4.830 8.313 3.228 1.00 0.00 H new ATOM 0 HA ILE A 29 4.769 6.417 5.451 1.00 0.00 H new ATOM 0 HB ILE A 29 3.249 8.746 4.507 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.946 8.650 6.402 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.409 9.415 6.751 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.253 8.140 5.810 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.493 7.064 4.413 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.912 6.504 6.049 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.065 7.890 8.587 1.00 0.00 H new ATOM 0 HD12 ILE A 29 2.582 7.308 7.795 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.143 6.531 7.440 1.00 0.00 H new ATOM 368 N ILE A 30 3.081 5.979 2.679 1.00 0.00 N ATOM 369 CA ILE A 30 2.278 5.025 1.932 1.00 0.00 C ATOM 370 C ILE A 30 3.094 3.751 1.698 1.00 0.00 C ATOM 371 O ILE A 30 2.532 2.692 1.427 1.00 0.00 O ATOM 372 CB ILE A 30 1.748 5.662 0.646 1.00 0.00 C ATOM 373 CG1 ILE A 30 0.547 4.883 0.104 1.00 0.00 C ATOM 374 CG2 ILE A 30 2.859 5.799 -0.396 1.00 0.00 C ATOM 375 CD1 ILE A 30 -0.353 5.784 -0.743 1.00 0.00 C ATOM 0 H ILE A 30 3.289 6.844 2.180 1.00 0.00 H new ATOM 0 HA ILE A 30 1.396 4.738 2.504 1.00 0.00 H new ATOM 0 HB ILE A 30 1.401 6.668 0.881 1.00 0.00 H new ATOM 0 HG12 ILE A 30 0.895 4.043 -0.497 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -0.025 4.467 0.933 1.00 0.00 H new ATOM 0 HG21 ILE A 30 2.456 6.254 -1.300 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.656 6.427 0.002 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.259 4.813 -0.634 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -1.199 5.206 -1.116 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.719 6.610 -0.133 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.216 6.179 -1.585 1.00 0.00 H new ATOM 385 N GLU A 31 4.405 3.897 1.811 1.00 0.00 N ATOM 386 CA GLU A 31 5.301 2.762 1.665 1.00 0.00 C ATOM 387 C GLU A 31 4.956 1.680 2.690 1.00 0.00 C ATOM 388 O GLU A 31 5.026 0.490 2.388 1.00 0.00 O ATOM 389 CB GLU A 31 6.762 3.196 1.795 1.00 0.00 C ATOM 390 CG GLU A 31 7.708 2.036 1.480 1.00 0.00 C ATOM 391 CD GLU A 31 9.154 2.523 1.367 1.00 0.00 C ATOM 392 OE1 GLU A 31 9.474 3.312 0.466 1.00 0.00 O ATOM 393 OE2 GLU A 31 9.958 2.052 2.259 1.00 0.00 O ATOM 0 H GLU A 31 4.869 4.785 2.002 1.00 0.00 H new ATOM 0 HA GLU A 31 5.169 2.345 0.667 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.960 4.026 1.117 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.949 3.558 2.806 1.00 0.00 H new ATOM 0 HG2 GLU A 31 7.635 1.280 2.262 1.00 0.00 H new ATOM 0 HG3 GLU A 31 7.407 1.560 0.547 1.00 0.00 H new ATOM 399 N GLU A 32 4.592 2.132 3.881 1.00 0.00 N ATOM 400 CA GLU A 32 4.190 1.220 4.937 1.00 0.00 C ATOM 401 C GLU A 32 2.678 0.994 4.897 1.00 0.00 C ATOM 402 O GLU A 32 2.213 -0.141 4.989 1.00 0.00 O ATOM 403 CB GLU A 32 4.631 1.738 6.307 1.00 0.00 C ATOM 404 CG GLU A 32 4.400 0.685 7.393 1.00 0.00 C ATOM 405 CD GLU A 32 4.864 1.194 8.759 1.00 0.00 C ATOM 406 OE1 GLU A 32 4.095 1.863 9.465 1.00 0.00 O ATOM 407 OE2 GLU A 32 6.071 0.873 9.080 1.00 0.00 O ATOM 0 H GLU A 32 4.567 3.119 4.138 1.00 0.00 H new ATOM 0 HA GLU A 32 4.685 0.263 4.771 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.687 2.007 6.275 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.078 2.645 6.552 1.00 0.00 H new ATOM 0 HG2 GLU A 32 3.341 0.429 7.437 1.00 0.00 H new ATOM 0 HG3 GLU A 32 4.938 -0.228 7.139 1.00 0.00 H new ATOM 413 N CYS A 33 1.951 2.093 4.760 1.00 0.00 N ATOM 414 CA CYS A 33 0.504 2.054 4.884 1.00 0.00 C ATOM 415 C CYS A 33 -0.044 1.100 3.820 1.00 0.00 C ATOM 416 O CYS A 33 -0.914 0.278 4.107 1.00 0.00 O ATOM 417 CB CYS A 33 -0.113 3.450 4.769 1.00 0.00 C ATOM 418 SG CYS A 33 -1.630 3.703 5.760 1.00 0.00 S ATOM 0 H CYS A 33 2.337 3.016 4.564 1.00 0.00 H new ATOM 0 HA CYS A 33 0.232 1.689 5.874 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.630 4.187 5.074 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.344 3.645 3.722 1.00 0.00 H new ATOM 422 N LYS A 34 0.488 1.240 2.615 1.00 0.00 N ATOM 423 CA LYS A 34 0.077 0.388 1.512 1.00 0.00 C ATOM 424 C LYS A 34 0.404 -1.068 1.848 1.00 0.00 C ATOM 425 O LYS A 34 -0.495 -1.894 1.992 1.00 0.00 O ATOM 426 CB LYS A 34 0.700 0.872 0.201 1.00 0.00 C ATOM 427 CG LYS A 34 0.150 0.084 -0.991 1.00 0.00 C ATOM 428 CD LYS A 34 0.937 0.398 -2.265 1.00 0.00 C ATOM 429 CE LYS A 34 0.462 1.710 -2.893 1.00 0.00 C ATOM 430 NZ LYS A 34 -0.893 1.550 -3.466 1.00 0.00 N ATOM 0 H LYS A 34 1.200 1.931 2.378 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.002 0.447 1.366 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.494 1.934 0.066 1.00 0.00 H new ATOM 0 HB3 LYS A 34 1.783 0.761 0.246 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.202 -0.984 -0.781 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.902 0.329 -1.139 1.00 0.00 H new ATOM 0 HD2 LYS A 34 2.000 0.466 -2.033 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.818 -0.416 -2.980 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.454 2.498 -2.140 1.00 0.00 H new ATOM 0 HE3 LYS A 34 1.158 2.020 -3.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -1.428 2.434 -3.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -0.817 1.328 -4.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -1.387 0.776 -2.978 1.00 0.00 H new ATOM 439 N THR A 35 1.697 -1.339 1.963 1.00 0.00 N ATOM 440 CA THR A 35 2.180 -2.709 1.927 1.00 0.00 C ATOM 441 C THR A 35 1.536 -3.532 3.043 1.00 0.00 C ATOM 442 O THR A 35 1.441 -4.754 2.943 1.00 0.00 O ATOM 443 CB THR A 35 3.708 -2.672 2.003 1.00 0.00 C ATOM 444 OG1 THR A 35 4.090 -1.822 0.925 1.00 0.00 O ATOM 445 CG2 THR A 35 4.344 -4.020 1.656 1.00 0.00 C ATOM 0 H THR A 35 2.424 -0.633 2.081 1.00 0.00 H new ATOM 0 HA THR A 35 1.897 -3.204 0.998 1.00 0.00 H new ATOM 0 HB THR A 35 4.014 -2.373 3.006 1.00 0.00 H new ATOM 0 HG1 THR A 35 4.420 -0.970 1.281 1.00 0.00 H new ATOM 0 HG21 THR A 35 5.429 -3.939 1.725 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.992 -4.779 2.354 1.00 0.00 H new ATOM 0 HG23 THR A 35 4.065 -4.303 0.641 1.00 0.00 H new ATOM 453 N SER A 36 1.109 -2.829 4.082 1.00 0.00 N ATOM 454 CA SER A 36 0.425 -3.472 5.191 1.00 0.00 C ATOM 455 C SER A 36 -0.706 -4.359 4.665 1.00 0.00 C ATOM 456 O SER A 36 -0.642 -5.581 4.775 1.00 0.00 O ATOM 457 CB SER A 36 -0.126 -2.436 6.173 1.00 0.00 C ATOM 458 OG SER A 36 0.912 -1.789 6.905 1.00 0.00 O ATOM 0 H SER A 36 1.224 -1.820 4.179 1.00 0.00 H new ATOM 0 HA SER A 36 1.146 -4.092 5.725 1.00 0.00 H new ATOM 0 HB2 SER A 36 -0.704 -1.690 5.627 1.00 0.00 H new ATOM 0 HB3 SER A 36 -0.810 -2.923 6.868 1.00 0.00 H new ATOM 0 HG SER A 36 1.414 -1.197 6.307 1.00 0.00 H new ATOM 463 N MET A 37 -1.714 -3.706 4.104 1.00 0.00 N ATOM 464 CA MET A 37 -2.948 -4.391 3.758 1.00 0.00 C ATOM 465 C MET A 37 -2.958 -4.788 2.281 1.00 0.00 C ATOM 466 O MET A 37 -3.779 -5.601 1.858 1.00 0.00 O ATOM 467 CB MET A 37 -4.138 -3.477 4.050 1.00 0.00 C ATOM 468 CG MET A 37 -4.259 -3.194 5.549 1.00 0.00 C ATOM 469 SD MET A 37 -4.758 -4.675 6.411 1.00 0.00 S ATOM 470 CE MET A 37 -4.542 -4.138 8.099 1.00 0.00 C ATOM 0 H MET A 37 -1.701 -2.711 3.881 1.00 0.00 H new ATOM 0 HA MET A 37 -3.020 -5.298 4.359 1.00 0.00 H new ATOM 0 HB2 MET A 37 -4.022 -2.539 3.508 1.00 0.00 H new ATOM 0 HB3 MET A 37 -5.055 -3.942 3.689 1.00 0.00 H new ATOM 0 HG2 MET A 37 -3.305 -2.840 5.939 1.00 0.00 H new ATOM 0 HG3 MET A 37 -4.987 -2.401 5.720 1.00 0.00 H new ATOM 0 HE1 MET A 37 -4.812 -4.949 8.776 1.00 0.00 H new ATOM 0 HE2 MET A 37 -3.501 -3.860 8.262 1.00 0.00 H new ATOM 0 HE3 MET A 37 -5.182 -3.277 8.291 1.00 0.00 H new ATOM 478 N VAL A 38 -2.037 -4.197 1.535 1.00 0.00 N ATOM 479 CA VAL A 38 -1.889 -4.526 0.128 1.00 0.00 C ATOM 480 C VAL A 38 -0.949 -5.726 -0.014 1.00 0.00 C ATOM 481 O VAL A 38 -0.726 -6.216 -1.120 1.00 0.00 O ATOM 482 CB VAL A 38 -1.410 -3.298 -0.649 1.00 0.00 C ATOM 483 CG1 VAL A 38 -1.150 -3.644 -2.117 1.00 0.00 C ATOM 484 CG2 VAL A 38 -2.412 -2.147 -0.527 1.00 0.00 C ATOM 0 H VAL A 38 -1.385 -3.492 1.879 1.00 0.00 H new ATOM 0 HA VAL A 38 -2.850 -4.812 -0.301 1.00 0.00 H new ATOM 0 HB VAL A 38 -0.468 -2.971 -0.210 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -0.811 -2.753 -2.646 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -0.384 -4.417 -2.178 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -2.070 -4.009 -2.573 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -2.048 -1.286 -1.088 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -3.376 -2.460 -0.928 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.527 -1.874 0.522 1.00 0.00 H new ATOM 494 N GLU A 39 -0.425 -6.164 1.120 1.00 0.00 N ATOM 495 CA GLU A 39 0.427 -7.341 1.145 1.00 0.00 C ATOM 496 C GLU A 39 -0.107 -8.404 0.183 1.00 0.00 C ATOM 497 O GLU A 39 0.628 -8.898 -0.670 1.00 0.00 O ATOM 498 CB GLU A 39 0.549 -7.899 2.565 1.00 0.00 C ATOM 499 CG GLU A 39 1.631 -8.979 2.639 1.00 0.00 C ATOM 500 CD GLU A 39 2.900 -8.438 3.300 1.00 0.00 C ATOM 501 OE1 GLU A 39 3.388 -9.027 4.277 1.00 0.00 O ATOM 502 OE2 GLU A 39 3.381 -7.369 2.764 1.00 0.00 O ATOM 0 H GLU A 39 -0.574 -5.725 2.029 1.00 0.00 H new ATOM 0 HA GLU A 39 1.425 -7.050 0.816 1.00 0.00 H new ATOM 0 HB2 GLU A 39 0.788 -7.092 3.257 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -0.408 -8.316 2.879 1.00 0.00 H new ATOM 0 HG2 GLU A 39 1.259 -9.834 3.203 1.00 0.00 H new ATOM 0 HG3 GLU A 39 1.863 -9.336 1.636 1.00 0.00 H new ATOM 508 N ARG A 40 -1.382 -8.723 0.352 1.00 0.00 N ATOM 509 CA ARG A 40 -1.963 -9.865 -0.330 1.00 0.00 C ATOM 510 C ARG A 40 -2.417 -9.470 -1.736 1.00 0.00 C ATOM 511 O ARG A 40 -2.765 -10.328 -2.546 1.00 0.00 O ATOM 512 CB ARG A 40 -3.159 -10.420 0.447 1.00 0.00 C ATOM 513 CG ARG A 40 -4.342 -9.452 0.396 1.00 0.00 C ATOM 514 CD ARG A 40 -5.519 -10.064 -0.367 1.00 0.00 C ATOM 515 NE ARG A 40 -6.083 -11.198 0.397 1.00 0.00 N ATOM 516 CZ ARG A 40 -7.102 -11.971 -0.036 1.00 0.00 C ATOM 517 NH1 ARG A 40 -7.692 -11.724 -1.226 1.00 0.00 N ATOM 518 NH2 ARG A 40 -7.514 -12.972 0.720 1.00 0.00 N ATOM 0 H ARG A 40 -2.028 -8.210 0.952 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.196 -10.637 -0.396 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.454 -11.383 0.029 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.873 -10.597 1.484 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.653 -9.199 1.409 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.036 -8.523 -0.085 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.287 -9.309 -0.533 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -5.189 -10.404 -1.349 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.677 -11.409 1.308 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -7.368 -10.949 -1.805 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.461 -12.313 -1.546 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.064 -13.152 1.617 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.283 -13.565 0.407 1.00 0.00 H new ATOM 528 N CYS A 41 -2.399 -8.169 -1.986 1.00 0.00 N ATOM 529 CA CYS A 41 -2.772 -7.651 -3.291 1.00 0.00 C ATOM 530 C CYS A 41 -1.503 -7.176 -4.001 1.00 0.00 C ATOM 531 O CYS A 41 -1.575 -6.448 -4.990 1.00 0.00 O ATOM 532 CB CYS A 41 -3.815 -6.537 -3.181 1.00 0.00 C ATOM 533 SG CYS A 41 -5.414 -7.051 -2.456 1.00 0.00 S ATOM 0 H CYS A 41 -2.132 -7.457 -1.306 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.241 -8.441 -3.877 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -3.401 -5.730 -2.577 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -3.997 -6.130 -4.176 1.00 0.00 H new ATOM 537 N GLN A 42 -0.368 -7.610 -3.470 1.00 0.00 N ATOM 538 CA GLN A 42 0.916 -7.157 -3.975 1.00 0.00 C ATOM 539 C GLN A 42 1.102 -7.604 -5.427 1.00 0.00 C ATOM 540 O GLN A 42 2.017 -7.144 -6.109 1.00 0.00 O ATOM 541 CB GLN A 42 2.061 -7.663 -3.095 1.00 0.00 C ATOM 542 CG GLN A 42 2.269 -9.167 -3.276 1.00 0.00 C ATOM 543 CD GLN A 42 3.441 -9.664 -2.427 1.00 0.00 C ATOM 544 OE1 GLN A 42 4.567 -9.776 -2.884 1.00 0.00 O ATOM 545 NE2 GLN A 42 3.115 -9.956 -1.171 1.00 0.00 N ATOM 0 H GLN A 42 -0.312 -8.271 -2.695 1.00 0.00 H new ATOM 0 HA GLN A 42 0.933 -6.068 -3.945 1.00 0.00 H new ATOM 0 HB2 GLN A 42 2.979 -7.133 -3.347 1.00 0.00 H new ATOM 0 HB3 GLN A 42 1.844 -7.446 -2.049 1.00 0.00 H new ATOM 0 HG2 GLN A 42 1.360 -9.700 -2.996 1.00 0.00 H new ATOM 0 HG3 GLN A 42 2.457 -9.388 -4.327 1.00 0.00 H new ATOM 0 HE21 GLN A 42 2.153 -9.839 -0.854 1.00 0.00 H new ATOM 0 HE22 GLN A 42 3.827 -10.297 -0.525 1.00 0.00 H new ATOM 552 N ASN A 43 0.221 -8.496 -5.855 1.00 0.00 N ATOM 553 CA ASN A 43 0.094 -8.802 -7.270 1.00 0.00 C ATOM 554 C ASN A 43 0.232 -7.511 -8.081 1.00 0.00 C ATOM 555 O ASN A 43 0.967 -7.468 -9.066 1.00 0.00 O ATOM 556 CB ASN A 43 -1.274 -9.412 -7.581 1.00 0.00 C ATOM 557 CG ASN A 43 -1.314 -9.973 -9.003 1.00 0.00 C ATOM 558 OD1 ASN A 43 -1.879 -9.388 -9.914 1.00 0.00 O ATOM 559 ND2 ASN A 43 -0.685 -11.136 -9.144 1.00 0.00 N ATOM 0 H ASN A 43 -0.412 -9.017 -5.247 1.00 0.00 H new ATOM 0 HA ASN A 43 0.875 -9.516 -7.532 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.493 -10.206 -6.867 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.049 -8.655 -7.463 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -0.655 -11.592 -10.056 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -0.232 -11.572 -8.340 1.00 0.00 H new ATOM 564 N GLN A 44 -0.487 -6.491 -7.636 1.00 0.00 N ATOM 565 CA GLN A 44 -0.589 -5.258 -8.398 1.00 0.00 C ATOM 566 C GLN A 44 0.550 -4.308 -8.025 1.00 0.00 C ATOM 567 O GLN A 44 1.179 -3.714 -8.899 1.00 0.00 O ATOM 568 CB GLN A 44 -1.951 -4.593 -8.186 1.00 0.00 C ATOM 569 CG GLN A 44 -2.247 -3.582 -9.296 1.00 0.00 C ATOM 570 CD GLN A 44 -2.625 -4.293 -10.597 1.00 0.00 C ATOM 571 OE1 GLN A 44 -2.719 -5.506 -10.668 1.00 0.00 O ATOM 572 NE2 GLN A 44 -2.835 -3.470 -11.620 1.00 0.00 N ATOM 0 H GLN A 44 -1.005 -6.493 -6.757 1.00 0.00 H new ATOM 0 HA GLN A 44 -0.501 -5.500 -9.457 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.731 -5.354 -8.164 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -1.968 -4.091 -7.218 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.060 -2.925 -8.987 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.373 -2.952 -9.462 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -2.739 -2.463 -11.492 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -3.092 -3.846 -12.533 1.00 0.00 H new ATOM 579 N GLU A 45 0.780 -4.193 -6.725 1.00 0.00 N ATOM 580 CA GLU A 45 1.669 -3.165 -6.210 1.00 0.00 C ATOM 581 C GLU A 45 3.125 -3.520 -6.518 1.00 0.00 C ATOM 582 O GLU A 45 3.979 -2.638 -6.601 1.00 0.00 O ATOM 583 CB GLU A 45 1.460 -2.961 -4.709 1.00 0.00 C ATOM 584 CG GLU A 45 2.571 -3.640 -3.903 1.00 0.00 C ATOM 585 CD GLU A 45 2.259 -3.609 -2.406 1.00 0.00 C ATOM 586 OE1 GLU A 45 2.162 -2.523 -1.814 1.00 0.00 O ATOM 587 OE2 GLU A 45 2.115 -4.766 -1.855 1.00 0.00 O ATOM 0 H GLU A 45 0.366 -4.795 -6.013 1.00 0.00 H new ATOM 0 HA GLU A 45 1.432 -2.224 -6.707 1.00 0.00 H new ATOM 0 HB2 GLU A 45 1.441 -1.895 -4.482 1.00 0.00 H new ATOM 0 HB3 GLU A 45 0.492 -3.367 -4.414 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.686 -4.673 -4.233 1.00 0.00 H new ATOM 0 HG3 GLU A 45 3.520 -3.138 -4.091 1.00 0.00 H new ATOM 593 N PHE A 46 3.364 -4.813 -6.679 1.00 0.00 N ATOM 594 CA PHE A 46 4.724 -5.317 -6.773 1.00 0.00 C ATOM 595 C PHE A 46 5.604 -4.730 -5.667 1.00 0.00 C ATOM 596 O PHE A 46 6.409 -3.835 -5.919 1.00 0.00 O ATOM 597 CB PHE A 46 5.271 -4.875 -8.132 1.00 0.00 C ATOM 598 CG PHE A 46 6.684 -5.384 -8.429 1.00 0.00 C ATOM 599 CD1 PHE A 46 6.950 -6.717 -8.383 1.00 0.00 C ATOM 600 CD2 PHE A 46 7.672 -4.503 -8.741 1.00 0.00 C ATOM 601 CE1 PHE A 46 8.261 -7.189 -8.658 1.00 0.00 C ATOM 602 CE2 PHE A 46 8.982 -4.975 -9.018 1.00 0.00 C ATOM 603 CZ PHE A 46 9.249 -6.308 -8.970 1.00 0.00 C ATOM 0 H PHE A 46 2.639 -5.527 -6.747 1.00 0.00 H new ATOM 0 HA PHE A 46 4.727 -6.402 -6.666 1.00 0.00 H new ATOM 0 HB2 PHE A 46 4.598 -5.225 -8.915 1.00 0.00 H new ATOM 0 HB3 PHE A 46 5.271 -3.786 -8.175 1.00 0.00 H new ATOM 0 HD1 PHE A 46 6.165 -7.416 -8.137 1.00 0.00 H new ATOM 0 HD2 PHE A 46 7.460 -3.445 -8.778 1.00 0.00 H new ATOM 0 HE1 PHE A 46 8.473 -8.247 -8.619 1.00 0.00 H new ATOM 0 HE2 PHE A 46 9.767 -4.276 -9.267 1.00 0.00 H new ATOM 0 HZ PHE A 46 10.246 -6.667 -9.180 1.00 0.00 H new ATOM 612 N GLU A 47 5.421 -5.258 -4.467 1.00 0.00 N ATOM 613 CA GLU A 47 6.125 -4.741 -3.306 1.00 0.00 C ATOM 614 C GLU A 47 7.633 -4.944 -3.465 1.00 0.00 C ATOM 615 O GLU A 47 8.426 -4.273 -2.807 1.00 0.00 O ATOM 616 CB GLU A 47 5.616 -5.395 -2.019 1.00 0.00 C ATOM 617 CG GLU A 47 6.024 -6.867 -1.955 1.00 0.00 C ATOM 618 CD GLU A 47 7.437 -7.021 -1.387 1.00 0.00 C ATOM 619 OE1 GLU A 47 7.874 -6.187 -0.581 1.00 0.00 O ATOM 620 OE2 GLU A 47 8.086 -8.051 -1.811 1.00 0.00 O ATOM 0 H GLU A 47 4.795 -6.039 -4.273 1.00 0.00 H new ATOM 0 HA GLU A 47 5.928 -3.671 -3.233 1.00 0.00 H new ATOM 0 HB2 GLU A 47 6.016 -4.865 -1.155 1.00 0.00 H new ATOM 0 HB3 GLU A 47 4.530 -5.312 -1.969 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.317 -7.417 -1.334 1.00 0.00 H new ATOM 0 HG3 GLU A 47 5.980 -7.304 -2.953 1.00 0.00 H new