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 Single : A 8 ASN : amide:sc= 0.0398 K(o=0.04,f=-14!) USER MOD Single : A 10 THR OG1 : rot -109:sc= -0.236 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 K(o=0,f=-0.99) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.0155 K(o=-0.015,f=-0.94) USER MOD Single : A 17 HIS : no HE2:sc= -1.96 K(o=-2,f=-2.7) USER MOD Single : A 18 LYS NZ :NH3+ -120:sc= -1.88 (180deg=-7.04!) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN : amide:sc= -0.336 X(o=-0.34,f=-0.28) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -177:sc=-0.000262 (180deg=-0.0115) USER MOD Single : A 35 THR OG1 : rot 105:sc= 0.728 USER MOD Single : A 36 SER OG : rot 115:sc= 0.703 USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= -0.2 K(o=-0.2,f=-2.6!) USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD ----------------------------------------------------------------- ATOM 40 N CYS A 4 -6.623 -7.085 -7.758 1.00 0.00 N ATOM 41 CA CYS A 4 -7.662 -7.042 -6.742 1.00 0.00 C ATOM 42 C CYS A 4 -7.952 -5.577 -6.413 1.00 0.00 C ATOM 43 O CYS A 4 -8.889 -4.988 -6.951 1.00 0.00 O ATOM 44 CB CYS A 4 -7.269 -7.840 -5.497 1.00 0.00 C ATOM 45 SG CYS A 4 -5.558 -8.488 -5.510 1.00 0.00 S ATOM 0 HA CYS A 4 -8.568 -7.513 -7.124 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.395 -7.205 -4.620 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.959 -8.677 -5.386 1.00 0.00 H new ATOM 49 N ASP A 5 -7.130 -5.027 -5.530 1.00 0.00 N ATOM 50 CA ASP A 5 -7.391 -3.707 -4.985 1.00 0.00 C ATOM 51 C ASP A 5 -6.123 -3.177 -4.313 1.00 0.00 C ATOM 52 O ASP A 5 -5.897 -3.420 -3.129 1.00 0.00 O ATOM 53 CB ASP A 5 -8.500 -3.753 -3.932 1.00 0.00 C ATOM 54 CG ASP A 5 -9.883 -4.130 -4.466 1.00 0.00 C ATOM 55 OD1 ASP A 5 -10.355 -5.261 -4.275 1.00 0.00 O ATOM 56 OD2 ASP A 5 -10.492 -3.195 -5.113 1.00 0.00 O ATOM 0 H ASP A 5 -6.282 -5.473 -5.179 1.00 0.00 H new ATOM 0 HA ASP A 5 -7.701 -3.060 -5.806 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -8.218 -4.469 -3.160 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -8.566 -2.776 -3.453 1.00 0.00 H new ATOM 61 N ILE A 6 -5.328 -2.464 -5.097 1.00 0.00 N ATOM 62 CA ILE A 6 -4.231 -1.688 -4.545 1.00 0.00 C ATOM 63 C ILE A 6 -4.795 -0.548 -3.694 1.00 0.00 C ATOM 64 O ILE A 6 -4.179 -0.138 -2.712 1.00 0.00 O ATOM 65 CB ILE A 6 -3.293 -1.218 -5.659 1.00 0.00 C ATOM 66 CG1 ILE A 6 -1.944 -0.775 -5.089 1.00 0.00 C ATOM 67 CG2 ILE A 6 -3.948 -0.121 -6.500 1.00 0.00 C ATOM 68 CD1 ILE A 6 -0.966 -0.418 -6.210 1.00 0.00 C ATOM 0 H ILE A 6 -5.422 -2.407 -6.111 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.621 -2.306 -3.886 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.101 -2.061 -6.323 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.086 0.087 -4.437 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.525 -1.573 -4.476 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.261 0.195 -7.284 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.862 -0.506 -6.952 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -4.189 0.730 -5.864 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.015 -0.106 -5.778 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.808 -1.289 -6.846 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.378 0.396 -6.806 1.00 0.00 H new ATOM 78 N GLY A 7 -5.961 -0.070 -4.102 1.00 0.00 N ATOM 79 CA GLY A 7 -6.493 1.169 -3.561 1.00 0.00 C ATOM 80 C GLY A 7 -7.582 0.892 -2.523 1.00 0.00 C ATOM 81 O GLY A 7 -8.630 1.536 -2.530 1.00 0.00 O ATOM 0 H GLY A 7 -6.553 -0.519 -4.801 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.689 1.745 -3.104 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.902 1.777 -4.368 1.00 0.00 H new ATOM 85 N ASN A 8 -7.298 -0.068 -1.655 1.00 0.00 N ATOM 86 CA ASN A 8 -8.225 -0.415 -0.593 1.00 0.00 C ATOM 87 C ASN A 8 -7.890 0.401 0.658 1.00 0.00 C ATOM 88 O ASN A 8 -8.782 0.936 1.312 1.00 0.00 O ATOM 89 CB ASN A 8 -8.120 -1.898 -0.231 1.00 0.00 C ATOM 90 CG ASN A 8 -6.679 -2.278 0.113 1.00 0.00 C ATOM 91 OD1 ASN A 8 -5.724 -1.659 -0.328 1.00 0.00 O ATOM 92 ND2 ASN A 8 -6.575 -3.327 0.923 1.00 0.00 N ATOM 0 H ASN A 8 -6.438 -0.616 -1.666 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.234 -0.200 -0.944 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.769 -2.116 0.617 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.471 -2.505 -1.065 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.655 -3.659 1.212 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.415 -3.800 1.256 1.00 0.00 H new ATOM 97 N ILE A 9 -6.599 0.470 0.951 1.00 0.00 N ATOM 98 CA ILE A 9 -6.145 1.084 2.187 1.00 0.00 C ATOM 99 C ILE A 9 -5.632 2.495 1.892 1.00 0.00 C ATOM 100 O ILE A 9 -5.848 3.415 2.680 1.00 0.00 O ATOM 101 CB ILE A 9 -5.117 0.189 2.883 1.00 0.00 C ATOM 102 CG1 ILE A 9 -4.899 0.628 4.332 1.00 0.00 C ATOM 103 CG2 ILE A 9 -3.807 0.142 2.095 1.00 0.00 C ATOM 104 CD1 ILE A 9 -6.167 0.421 5.165 1.00 0.00 C ATOM 0 H ILE A 9 -5.854 0.111 0.354 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.973 1.186 2.889 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.512 -0.826 2.910 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.077 0.061 4.768 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.610 1.679 4.358 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.094 -0.501 2.612 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.996 -0.255 1.098 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -3.395 1.148 2.013 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.985 0.741 6.191 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -6.981 1.009 4.741 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.439 -0.634 5.157 1.00 0.00 H new ATOM 114 N THR A 10 -4.960 2.621 0.757 1.00 0.00 N ATOM 115 CA THR A 10 -4.272 3.857 0.429 1.00 0.00 C ATOM 116 C THR A 10 -5.284 4.970 0.145 1.00 0.00 C ATOM 117 O THR A 10 -4.970 6.151 0.290 1.00 0.00 O ATOM 118 CB THR A 10 -3.332 3.578 -0.745 1.00 0.00 C ATOM 119 OG1 THR A 10 -4.148 2.888 -1.688 1.00 0.00 O ATOM 120 CG2 THR A 10 -2.237 2.570 -0.391 1.00 0.00 C ATOM 0 H THR A 10 -4.878 1.887 0.053 1.00 0.00 H new ATOM 0 HA THR A 10 -3.672 4.210 1.268 1.00 0.00 H new ATOM 0 HB THR A 10 -2.874 4.511 -1.073 1.00 0.00 H new ATOM 0 HG1 THR A 10 -3.871 1.949 -1.735 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.598 2.408 -1.259 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.638 2.958 0.433 1.00 0.00 H new ATOM 0 HG23 THR A 10 -2.694 1.626 -0.095 1.00 0.00 H new ATOM 128 N SER A 11 -6.476 4.555 -0.255 1.00 0.00 N ATOM 129 CA SER A 11 -7.585 5.484 -0.393 1.00 0.00 C ATOM 130 C SER A 11 -7.767 6.278 0.901 1.00 0.00 C ATOM 131 O SER A 11 -8.145 7.449 0.868 1.00 0.00 O ATOM 132 CB SER A 11 -8.879 4.748 -0.750 1.00 0.00 C ATOM 133 OG SER A 11 -9.963 5.648 -0.962 1.00 0.00 O ATOM 0 H SER A 11 -6.699 3.587 -0.488 1.00 0.00 H new ATOM 0 HA SER A 11 -7.354 6.173 -1.205 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.721 4.152 -1.649 1.00 0.00 H new ATOM 0 HB3 SER A 11 -9.135 4.055 0.051 1.00 0.00 H new ATOM 0 HG SER A 11 -10.770 5.140 -1.189 1.00 0.00 H new ATOM 138 N GLN A 12 -7.489 5.611 2.012 1.00 0.00 N ATOM 139 CA GLN A 12 -7.598 6.247 3.314 1.00 0.00 C ATOM 140 C GLN A 12 -6.308 7.001 3.645 1.00 0.00 C ATOM 141 O GLN A 12 -6.347 8.182 3.988 1.00 0.00 O ATOM 142 CB GLN A 12 -7.926 5.220 4.399 1.00 0.00 C ATOM 143 CG GLN A 12 -8.419 5.908 5.674 1.00 0.00 C ATOM 144 CD GLN A 12 -8.952 4.885 6.679 1.00 0.00 C ATOM 145 OE1 GLN A 12 -8.277 4.481 7.611 1.00 0.00 O ATOM 146 NE2 GLN A 12 -10.199 4.488 6.437 1.00 0.00 N ATOM 0 H GLN A 12 -7.188 4.637 2.037 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.417 6.965 3.279 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.689 4.532 4.035 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.040 4.625 4.622 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -7.604 6.474 6.124 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -9.204 6.622 5.426 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -10.709 4.866 5.639 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.645 3.806 7.050 1.00 0.00 H new ATOM 153 N CYS A 13 -5.197 6.287 3.532 1.00 0.00 N ATOM 154 CA CYS A 13 -3.926 6.801 4.014 1.00 0.00 C ATOM 155 C CYS A 13 -3.611 8.093 3.256 1.00 0.00 C ATOM 156 O CYS A 13 -3.045 9.026 3.821 1.00 0.00 O ATOM 157 CB CYS A 13 -2.807 5.768 3.869 1.00 0.00 C ATOM 158 SG CYS A 13 -3.166 4.139 4.621 1.00 0.00 S ATOM 0 H CYS A 13 -5.151 5.358 3.114 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.999 7.015 5.080 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.598 5.625 2.809 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.900 6.169 4.321 1.00 0.00 H new ATOM 162 N GLN A 14 -3.994 8.104 1.988 1.00 0.00 N ATOM 163 CA GLN A 14 -3.653 9.214 1.113 1.00 0.00 C ATOM 164 C GLN A 14 -4.275 10.511 1.635 1.00 0.00 C ATOM 165 O GLN A 14 -3.714 11.591 1.452 1.00 0.00 O ATOM 166 CB GLN A 14 -4.094 8.935 -0.325 1.00 0.00 C ATOM 167 CG GLN A 14 -3.093 8.022 -1.037 1.00 0.00 C ATOM 168 CD GLN A 14 -3.676 7.484 -2.345 1.00 0.00 C ATOM 169 OE1 GLN A 14 -4.773 7.828 -2.754 1.00 0.00 O ATOM 170 NE2 GLN A 14 -2.883 6.623 -2.978 1.00 0.00 N ATOM 0 H GLN A 14 -4.537 7.363 1.545 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.569 9.329 1.110 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.079 8.469 -0.323 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -4.186 9.875 -0.870 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.175 8.573 -1.243 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.826 7.191 -0.385 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.976 6.378 -2.581 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.182 6.208 -3.861 1.00 0.00 H new ATOM 177 N MET A 15 -5.425 10.363 2.274 1.00 0.00 N ATOM 178 CA MET A 15 -6.184 11.516 2.727 1.00 0.00 C ATOM 179 C MET A 15 -5.613 12.071 4.034 1.00 0.00 C ATOM 180 O MET A 15 -5.810 13.242 4.354 1.00 0.00 O ATOM 181 CB MET A 15 -7.646 11.116 2.938 1.00 0.00 C ATOM 182 CG MET A 15 -8.283 10.654 1.626 1.00 0.00 C ATOM 183 SD MET A 15 -8.627 12.062 0.585 1.00 0.00 S ATOM 184 CE MET A 15 -9.429 11.247 -0.785 1.00 0.00 C ATOM 0 H MET A 15 -5.850 9.461 2.489 1.00 0.00 H new ATOM 0 HA MET A 15 -6.117 12.292 1.965 1.00 0.00 H new ATOM 0 HB2 MET A 15 -7.705 10.316 3.676 1.00 0.00 H new ATOM 0 HB3 MET A 15 -8.204 11.962 3.339 1.00 0.00 H new ATOM 0 HG2 MET A 15 -7.614 9.965 1.110 1.00 0.00 H new ATOM 0 HG3 MET A 15 -9.205 10.110 1.832 1.00 0.00 H new ATOM 0 HE1 MET A 15 -9.712 11.987 -1.534 1.00 0.00 H new ATOM 0 HE2 MET A 15 -8.745 10.524 -1.230 1.00 0.00 H new ATOM 0 HE3 MET A 15 -10.321 10.731 -0.430 1.00 0.00 H new ATOM 192 N GLN A 16 -4.917 11.202 4.753 1.00 0.00 N ATOM 193 CA GLN A 16 -4.595 11.471 6.144 1.00 0.00 C ATOM 194 C GLN A 16 -3.341 12.341 6.241 1.00 0.00 C ATOM 195 O GLN A 16 -3.334 13.350 6.944 1.00 0.00 O ATOM 196 CB GLN A 16 -4.422 10.169 6.928 1.00 0.00 C ATOM 197 CG GLN A 16 -5.772 9.492 7.172 1.00 0.00 C ATOM 198 CD GLN A 16 -5.592 8.156 7.898 1.00 0.00 C ATOM 199 OE1 GLN A 16 -5.462 7.104 7.295 1.00 0.00 O ATOM 200 NE2 GLN A 16 -5.593 8.259 9.225 1.00 0.00 N ATOM 0 H GLN A 16 -4.567 10.312 4.398 1.00 0.00 H new ATOM 0 HA GLN A 16 -5.426 12.017 6.590 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -3.767 9.494 6.378 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -3.938 10.377 7.882 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -6.410 10.148 7.763 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -6.278 9.328 6.221 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -5.707 9.172 9.666 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.480 7.425 9.801 1.00 0.00 H new ATOM 207 N HIS A 17 -2.310 11.918 5.525 1.00 0.00 N ATOM 208 CA HIS A 17 -0.956 12.348 5.835 1.00 0.00 C ATOM 209 C HIS A 17 -0.114 12.351 4.558 1.00 0.00 C ATOM 210 O HIS A 17 0.717 11.466 4.356 1.00 0.00 O ATOM 211 CB HIS A 17 -0.352 11.482 6.941 1.00 0.00 C ATOM 212 CG HIS A 17 -0.834 10.051 6.934 1.00 0.00 C ATOM 213 ND1 HIS A 17 -1.294 9.409 8.071 1.00 0.00 N ATOM 214 CD2 HIS A 17 -0.925 9.146 5.918 1.00 0.00 C ATOM 215 CE1 HIS A 17 -1.641 8.173 7.743 1.00 0.00 C ATOM 216 NE2 HIS A 17 -1.411 8.012 6.408 1.00 0.00 N ATOM 0 H HIS A 17 -2.384 11.282 4.731 1.00 0.00 H new ATOM 0 HA HIS A 17 -0.973 13.368 6.220 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.733 11.489 6.842 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.587 11.929 7.907 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -1.355 9.818 9.003 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -0.648 9.322 4.889 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -2.036 7.425 8.414 1.00 0.00 H new ATOM 223 N LYS A 18 -0.357 13.355 3.729 1.00 0.00 N ATOM 224 CA LYS A 18 0.256 13.405 2.412 1.00 0.00 C ATOM 225 C LYS A 18 0.523 14.862 2.033 1.00 0.00 C ATOM 226 O LYS A 18 -0.085 15.774 2.590 1.00 0.00 O ATOM 227 CB LYS A 18 -0.603 12.651 1.394 1.00 0.00 C ATOM 228 CG LYS A 18 -0.187 11.182 1.307 1.00 0.00 C ATOM 229 CD LYS A 18 1.210 11.041 0.701 1.00 0.00 C ATOM 230 CE LYS A 18 2.183 10.415 1.703 1.00 0.00 C ATOM 231 NZ LYS A 18 1.577 9.222 2.336 1.00 0.00 N ATOM 0 H LYS A 18 -0.970 14.141 3.944 1.00 0.00 H new ATOM 0 HA LYS A 18 1.220 12.897 2.420 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.653 12.719 1.678 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.507 13.119 0.414 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.202 10.737 2.302 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.907 10.632 0.701 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.160 10.424 -0.196 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.578 12.020 0.395 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.107 10.136 1.196 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.447 11.145 2.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.523 9.365 3.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.620 9.075 1.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.162 8.386 2.133 1.00 0.00 H new ATOM 240 N ASN A 19 1.435 15.036 1.086 1.00 0.00 N ATOM 241 CA ASN A 19 1.337 16.143 0.150 1.00 0.00 C ATOM 242 C ASN A 19 0.803 15.628 -1.187 1.00 0.00 C ATOM 243 O ASN A 19 -0.002 16.294 -1.836 1.00 0.00 O ATOM 244 CB ASN A 19 2.709 16.773 -0.101 1.00 0.00 C ATOM 245 CG ASN A 19 3.380 17.169 1.216 1.00 0.00 C ATOM 246 OD1 ASN A 19 4.251 16.487 1.728 1.00 0.00 O ATOM 247 ND2 ASN A 19 2.925 18.307 1.735 1.00 0.00 N ATOM 0 H ASN A 19 2.244 14.430 0.948 1.00 0.00 H new ATOM 0 HA ASN A 19 0.669 16.890 0.579 1.00 0.00 H new ATOM 0 HB2 ASN A 19 3.343 16.069 -0.639 1.00 0.00 H new ATOM 0 HB3 ASN A 19 2.599 17.652 -0.736 1.00 0.00 H new ATOM 0 HD21 ASN A 19 3.308 18.656 2.613 1.00 0.00 H new ATOM 0 HD22 ASN A 19 2.193 18.830 1.254 1.00 0.00 H new ATOM 252 N CYS A 20 1.271 14.446 -1.560 1.00 0.00 N ATOM 253 CA CYS A 20 1.118 13.978 -2.927 1.00 0.00 C ATOM 254 C CYS A 20 -0.320 13.487 -3.108 1.00 0.00 C ATOM 255 O CYS A 20 -1.022 13.930 -4.016 1.00 0.00 O ATOM 256 CB CYS A 20 2.139 12.891 -3.271 1.00 0.00 C ATOM 257 SG CYS A 20 3.887 13.427 -3.187 1.00 0.00 S ATOM 0 H CYS A 20 1.756 13.798 -0.939 1.00 0.00 H new ATOM 0 HA CYS A 20 1.312 14.798 -3.618 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.998 12.051 -2.591 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.934 12.524 -4.277 1.00 0.00 H new ATOM 261 N GLU A 21 -0.717 12.578 -2.229 1.00 0.00 N ATOM 262 CA GLU A 21 -2.018 11.940 -2.346 1.00 0.00 C ATOM 263 C GLU A 21 -2.011 10.930 -3.495 1.00 0.00 C ATOM 264 O GLU A 21 -2.953 10.878 -4.285 1.00 0.00 O ATOM 265 CB GLU A 21 -3.122 12.981 -2.537 1.00 0.00 C ATOM 266 CG GLU A 21 -4.471 12.445 -2.053 1.00 0.00 C ATOM 267 CD GLU A 21 -5.592 13.448 -2.329 1.00 0.00 C ATOM 268 OE1 GLU A 21 -5.316 14.612 -2.653 1.00 0.00 O ATOM 269 OE2 GLU A 21 -6.787 12.980 -2.198 1.00 0.00 O ATOM 0 H GLU A 21 -0.160 12.268 -1.432 1.00 0.00 H new ATOM 0 HA GLU A 21 -2.225 11.405 -1.419 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.870 13.889 -1.989 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -3.192 13.253 -3.590 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -4.692 11.502 -2.552 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.421 12.236 -0.984 1.00 0.00 H new ATOM 275 N ASP A 22 -0.940 10.152 -3.551 1.00 0.00 N ATOM 276 CA ASP A 22 -0.787 9.166 -4.608 1.00 0.00 C ATOM 277 C ASP A 22 0.066 8.004 -4.094 1.00 0.00 C ATOM 278 O ASP A 22 0.829 8.162 -3.142 1.00 0.00 O ATOM 279 CB ASP A 22 -0.082 9.769 -5.825 1.00 0.00 C ATOM 280 CG ASP A 22 -0.789 10.971 -6.452 1.00 0.00 C ATOM 281 OD1 ASP A 22 -0.336 12.118 -6.320 1.00 0.00 O ATOM 282 OD2 ASP A 22 -1.863 10.690 -7.108 1.00 0.00 O ATOM 0 H ASP A 22 -0.170 10.184 -2.882 1.00 0.00 H new ATOM 0 HA ASP A 22 -1.781 8.825 -4.899 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.923 10.071 -5.531 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.027 8.994 -6.584 1.00 0.00 H new ATOM 287 N ALA A 23 -0.092 6.862 -4.747 1.00 0.00 N ATOM 288 CA ALA A 23 0.557 5.644 -4.293 1.00 0.00 C ATOM 289 C ALA A 23 2.068 5.768 -4.500 1.00 0.00 C ATOM 290 O ALA A 23 2.847 5.488 -3.591 1.00 0.00 O ATOM 291 CB ALA A 23 -0.037 4.443 -5.032 1.00 0.00 C ATOM 0 H ALA A 23 -0.660 6.755 -5.587 1.00 0.00 H new ATOM 0 HA ALA A 23 0.382 5.490 -3.228 1.00 0.00 H new ATOM 0 HB1 ALA A 23 0.450 3.529 -4.691 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.106 4.382 -4.828 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.121 4.561 -6.104 1.00 0.00 H new ATOM 297 N ASN A 24 2.435 6.187 -5.702 1.00 0.00 N ATOM 298 CA ASN A 24 3.824 6.122 -6.125 1.00 0.00 C ATOM 299 C ASN A 24 4.480 7.488 -5.921 1.00 0.00 C ATOM 300 O ASN A 24 5.705 7.597 -5.906 1.00 0.00 O ATOM 301 CB ASN A 24 3.932 5.761 -7.608 1.00 0.00 C ATOM 302 CG ASN A 24 3.207 6.794 -8.476 1.00 0.00 C ATOM 303 OD1 ASN A 24 3.758 7.809 -8.867 1.00 0.00 O ATOM 304 ND2 ASN A 24 1.946 6.475 -8.756 1.00 0.00 N ATOM 0 H ASN A 24 1.795 6.573 -6.396 1.00 0.00 H new ATOM 0 HA ASN A 24 4.322 5.356 -5.531 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.981 5.708 -7.898 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.504 4.773 -7.778 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.378 7.097 -9.331 1.00 0.00 H new ATOM 0 HD22 ASN A 24 1.547 5.608 -8.396 1.00 0.00 H new ATOM 309 N GLY A 25 3.636 8.498 -5.769 1.00 0.00 N ATOM 310 CA GLY A 25 4.091 9.874 -5.852 1.00 0.00 C ATOM 311 C GLY A 25 5.073 10.197 -4.724 1.00 0.00 C ATOM 312 O GLY A 25 6.266 10.374 -4.967 1.00 0.00 O ATOM 0 H GLY A 25 2.638 8.390 -5.589 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.570 10.044 -6.816 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.236 10.547 -5.798 1.00 0.00 H new ATOM 316 N CYS A 26 4.536 10.260 -3.515 1.00 0.00 N ATOM 317 CA CYS A 26 5.367 10.422 -2.333 1.00 0.00 C ATOM 318 C CYS A 26 5.860 9.039 -1.900 1.00 0.00 C ATOM 319 O CYS A 26 7.063 8.819 -1.770 1.00 0.00 O ATOM 320 CB CYS A 26 4.618 11.139 -1.209 1.00 0.00 C ATOM 321 SG CYS A 26 4.546 12.961 -1.375 1.00 0.00 S ATOM 0 H CYS A 26 3.535 10.202 -3.328 1.00 0.00 H new ATOM 0 HA CYS A 26 6.223 11.054 -2.570 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.600 10.752 -1.165 1.00 0.00 H new ATOM 0 HB3 CYS A 26 5.094 10.893 -0.260 1.00 0.00 H new ATOM 325 N ASP A 27 4.905 8.146 -1.689 1.00 0.00 N ATOM 326 CA ASP A 27 5.224 6.809 -1.216 1.00 0.00 C ATOM 327 C ASP A 27 6.171 6.907 -0.020 1.00 0.00 C ATOM 328 O ASP A 27 7.174 6.198 0.043 1.00 0.00 O ATOM 329 CB ASP A 27 5.921 5.991 -2.306 1.00 0.00 C ATOM 330 CG ASP A 27 5.916 4.478 -2.082 1.00 0.00 C ATOM 331 OD1 ASP A 27 6.939 3.883 -1.710 1.00 0.00 O ATOM 332 OD2 ASP A 27 4.786 3.898 -2.308 1.00 0.00 O ATOM 0 H ASP A 27 3.911 8.321 -1.836 1.00 0.00 H new ATOM 0 HA ASP A 27 4.291 6.319 -0.938 1.00 0.00 H new ATOM 0 HB2 ASP A 27 5.441 6.203 -3.261 1.00 0.00 H new ATOM 0 HB3 ASP A 27 6.955 6.328 -2.387 1.00 0.00 H new ATOM 337 N THR A 28 5.820 7.793 0.901 1.00 0.00 N ATOM 338 CA THR A 28 6.596 7.953 2.120 1.00 0.00 C ATOM 339 C THR A 28 5.970 7.145 3.258 1.00 0.00 C ATOM 340 O THR A 28 6.589 6.217 3.778 1.00 0.00 O ATOM 341 CB THR A 28 6.699 9.449 2.422 1.00 0.00 C ATOM 342 OG1 THR A 28 7.611 9.939 1.443 1.00 0.00 O ATOM 343 CG2 THR A 28 7.395 9.731 3.755 1.00 0.00 C ATOM 0 H THR A 28 5.009 8.407 0.828 1.00 0.00 H new ATOM 0 HA THR A 28 7.606 7.561 2.001 1.00 0.00 H new ATOM 0 HB THR A 28 5.701 9.886 2.435 1.00 0.00 H new ATOM 0 HG1 THR A 28 7.735 10.904 1.565 1.00 0.00 H new ATOM 0 HG21 THR A 28 7.442 10.807 3.921 1.00 0.00 H new ATOM 0 HG22 THR A 28 6.834 9.263 4.564 1.00 0.00 H new ATOM 0 HG23 THR A 28 8.406 9.323 3.731 1.00 0.00 H new ATOM 351 N ILE A 29 4.752 7.526 3.613 1.00 0.00 N ATOM 352 CA ILE A 29 3.993 6.779 4.602 1.00 0.00 C ATOM 353 C ILE A 29 3.286 5.608 3.916 1.00 0.00 C ATOM 354 O ILE A 29 3.113 4.548 4.515 1.00 0.00 O ATOM 355 CB ILE A 29 3.045 7.709 5.363 1.00 0.00 C ATOM 356 CG1 ILE A 29 3.699 8.228 6.645 1.00 0.00 C ATOM 357 CG2 ILE A 29 1.707 7.021 5.639 1.00 0.00 C ATOM 358 CD1 ILE A 29 3.658 7.169 7.749 1.00 0.00 C ATOM 0 H ILE A 29 4.272 8.342 3.234 1.00 0.00 H new ATOM 0 HA ILE A 29 4.659 6.355 5.354 1.00 0.00 H new ATOM 0 HB ILE A 29 2.837 8.575 4.734 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.733 8.508 6.443 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.185 9.129 6.981 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.052 7.703 6.181 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.240 6.742 4.695 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.875 6.126 6.239 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.129 7.563 8.649 1.00 0.00 H new ATOM 0 HD12 ILE A 29 2.622 6.909 7.966 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.194 6.279 7.419 1.00 0.00 H new ATOM 368 N ILE A 30 2.898 5.839 2.671 1.00 0.00 N ATOM 369 CA ILE A 30 2.058 4.889 1.960 1.00 0.00 C ATOM 370 C ILE A 30 2.868 3.627 1.658 1.00 0.00 C ATOM 371 O ILE A 30 2.298 2.572 1.379 1.00 0.00 O ATOM 372 CB ILE A 30 1.446 5.540 0.718 1.00 0.00 C ATOM 373 CG1 ILE A 30 0.286 6.462 1.098 1.00 0.00 C ATOM 374 CG2 ILE A 30 1.026 4.481 -0.304 1.00 0.00 C ATOM 375 CD1 ILE A 30 0.120 7.585 0.072 1.00 0.00 C ATOM 0 H ILE A 30 3.149 6.670 2.136 1.00 0.00 H new ATOM 0 HA ILE A 30 1.214 4.586 2.580 1.00 0.00 H new ATOM 0 HB ILE A 30 2.208 6.160 0.245 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.636 5.884 1.163 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.465 6.889 2.085 1.00 0.00 H new ATOM 0 HG21 ILE A 30 0.594 4.969 -1.177 1.00 0.00 H new ATOM 0 HG22 ILE A 30 1.898 3.901 -0.607 1.00 0.00 H new ATOM 0 HG23 ILE A 30 0.286 3.817 0.143 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.711 8.226 0.366 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.035 8.175 0.027 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -0.083 7.155 -0.909 1.00 0.00 H new ATOM 385 N GLU A 31 4.182 3.775 1.724 1.00 0.00 N ATOM 386 CA GLU A 31 5.075 2.655 1.479 1.00 0.00 C ATOM 387 C GLU A 31 4.775 1.514 2.452 1.00 0.00 C ATOM 388 O GLU A 31 4.841 0.343 2.080 1.00 0.00 O ATOM 389 CB GLU A 31 6.539 3.089 1.577 1.00 0.00 C ATOM 390 CG GLU A 31 7.472 1.990 1.065 1.00 0.00 C ATOM 391 CD GLU A 31 8.913 2.496 0.969 1.00 0.00 C ATOM 392 OE1 GLU A 31 9.728 2.217 1.862 1.00 0.00 O ATOM 393 OE2 GLU A 31 9.175 3.201 -0.079 1.00 0.00 O ATOM 0 H GLU A 31 4.651 4.654 1.944 1.00 0.00 H new ATOM 0 HA GLU A 31 4.904 2.295 0.464 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.692 4.000 0.998 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.783 3.325 2.613 1.00 0.00 H new ATOM 0 HG2 GLU A 31 7.428 1.130 1.733 1.00 0.00 H new ATOM 0 HG3 GLU A 31 7.136 1.650 0.085 1.00 0.00 H new ATOM 399 N GLU A 32 4.452 1.894 3.679 1.00 0.00 N ATOM 400 CA GLU A 32 4.070 0.921 4.688 1.00 0.00 C ATOM 401 C GLU A 32 2.550 0.744 4.706 1.00 0.00 C ATOM 402 O GLU A 32 2.054 -0.380 4.761 1.00 0.00 O ATOM 403 CB GLU A 32 4.591 1.328 6.068 1.00 0.00 C ATOM 404 CG GLU A 32 4.985 0.100 6.890 1.00 0.00 C ATOM 405 CD GLU A 32 3.794 -0.842 7.074 1.00 0.00 C ATOM 406 OE1 GLU A 32 3.889 -2.034 6.745 1.00 0.00 O ATOM 407 OE2 GLU A 32 2.741 -0.296 7.580 1.00 0.00 O ATOM 0 H GLU A 32 4.447 2.863 3.998 1.00 0.00 H new ATOM 0 HA GLU A 32 4.525 -0.036 4.432 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.452 1.986 5.956 1.00 0.00 H new ATOM 0 HB3 GLU A 32 3.824 1.894 6.598 1.00 0.00 H new ATOM 0 HG2 GLU A 32 5.798 -0.429 6.393 1.00 0.00 H new ATOM 0 HG3 GLU A 32 5.358 0.415 7.865 1.00 0.00 H new ATOM 413 N CYS A 33 1.854 1.870 4.661 1.00 0.00 N ATOM 414 CA CYS A 33 0.409 1.863 4.805 1.00 0.00 C ATOM 415 C CYS A 33 -0.178 0.951 3.727 1.00 0.00 C ATOM 416 O CYS A 33 -1.196 0.298 3.947 1.00 0.00 O ATOM 417 CB CYS A 33 -0.173 3.277 4.736 1.00 0.00 C ATOM 418 SG CYS A 33 -1.662 3.545 5.766 1.00 0.00 S ATOM 0 H CYS A 33 2.265 2.794 4.527 1.00 0.00 H new ATOM 0 HA CYS A 33 0.141 1.478 5.789 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.596 3.987 5.042 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.420 3.503 3.699 1.00 0.00 H new ATOM 422 N LYS A 34 0.491 0.935 2.582 1.00 0.00 N ATOM 423 CA LYS A 34 0.083 0.069 1.490 1.00 0.00 C ATOM 424 C LYS A 34 0.412 -1.383 1.845 1.00 0.00 C ATOM 425 O LYS A 34 -0.487 -2.203 2.021 1.00 0.00 O ATOM 426 CB LYS A 34 0.707 0.536 0.173 1.00 0.00 C ATOM 427 CG LYS A 34 0.117 -0.224 -1.015 1.00 0.00 C ATOM 428 CD LYS A 34 1.011 -0.094 -2.249 1.00 0.00 C ATOM 429 CE LYS A 34 1.278 1.376 -2.580 1.00 0.00 C ATOM 430 NZ LYS A 34 2.030 1.493 -3.849 1.00 0.00 N ATOM 0 H LYS A 34 1.312 1.508 2.388 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.996 0.125 1.343 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.537 1.605 0.045 1.00 0.00 H new ATOM 0 HB3 LYS A 34 1.786 0.386 0.205 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.000 -1.276 -0.756 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.877 0.161 -1.240 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.956 -0.608 -2.074 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.536 -0.582 -3.100 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.334 1.914 -2.659 1.00 0.00 H new ATOM 0 HE3 LYS A 34 1.843 1.840 -1.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 2.247 2.493 -4.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 2.916 0.954 -3.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.456 1.114 -4.629 1.00 0.00 H new ATOM 439 N THR A 35 1.705 -1.656 1.940 1.00 0.00 N ATOM 440 CA THR A 35 2.181 -3.030 1.952 1.00 0.00 C ATOM 441 C THR A 35 1.459 -3.835 3.035 1.00 0.00 C ATOM 442 O THR A 35 1.179 -5.018 2.850 1.00 0.00 O ATOM 443 CB THR A 35 3.701 -3.002 2.126 1.00 0.00 C ATOM 444 OG1 THR A 35 4.166 -2.267 0.997 1.00 0.00 O ATOM 445 CG2 THR A 35 4.335 -4.384 1.958 1.00 0.00 C ATOM 0 H THR A 35 2.438 -0.950 2.009 1.00 0.00 H new ATOM 0 HA THR A 35 1.957 -3.535 1.013 1.00 0.00 H new ATOM 0 HB THR A 35 3.946 -2.608 3.112 1.00 0.00 H new ATOM 0 HG1 THR A 35 4.432 -1.367 1.279 1.00 0.00 H new ATOM 0 HG21 THR A 35 5.414 -4.308 2.091 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.925 -5.066 2.703 1.00 0.00 H new ATOM 0 HG23 THR A 35 4.119 -4.765 0.960 1.00 0.00 H new ATOM 453 N SER A 36 1.179 -3.160 4.141 1.00 0.00 N ATOM 454 CA SER A 36 0.523 -3.806 5.265 1.00 0.00 C ATOM 455 C SER A 36 -0.642 -4.664 4.767 1.00 0.00 C ATOM 456 O SER A 36 -0.607 -5.888 4.877 1.00 0.00 O ATOM 457 CB SER A 36 0.026 -2.773 6.278 1.00 0.00 C ATOM 458 OG SER A 36 1.067 -2.334 7.146 1.00 0.00 O ATOM 0 H SER A 36 1.394 -2.173 4.282 1.00 0.00 H new ATOM 0 HA SER A 36 1.250 -4.446 5.765 1.00 0.00 H new ATOM 0 HB2 SER A 36 -0.390 -1.916 5.748 1.00 0.00 H new ATOM 0 HB3 SER A 36 -0.782 -3.204 6.869 1.00 0.00 H new ATOM 0 HG SER A 36 1.248 -1.384 6.986 1.00 0.00 H new ATOM 463 N MET A 37 -1.647 -3.987 4.230 1.00 0.00 N ATOM 464 CA MET A 37 -2.926 -4.626 3.971 1.00 0.00 C ATOM 465 C MET A 37 -3.107 -4.907 2.478 1.00 0.00 C ATOM 466 O MET A 37 -4.124 -5.462 2.065 1.00 0.00 O ATOM 467 CB MET A 37 -4.057 -3.721 4.461 1.00 0.00 C ATOM 468 CG MET A 37 -4.317 -3.929 5.955 1.00 0.00 C ATOM 469 SD MET A 37 -5.103 -2.482 6.644 1.00 0.00 S ATOM 470 CE MET A 37 -3.664 -1.577 7.190 1.00 0.00 C ATOM 0 H MET A 37 -1.601 -3.002 3.967 1.00 0.00 H new ATOM 0 HA MET A 37 -2.951 -5.576 4.505 1.00 0.00 H new ATOM 0 HB2 MET A 37 -3.800 -2.678 4.275 1.00 0.00 H new ATOM 0 HB3 MET A 37 -4.966 -3.931 3.897 1.00 0.00 H new ATOM 0 HG2 MET A 37 -4.951 -4.803 6.104 1.00 0.00 H new ATOM 0 HG3 MET A 37 -3.378 -4.124 6.472 1.00 0.00 H new ATOM 0 HE1 MET A 37 -3.977 -0.639 7.648 1.00 0.00 H new ATOM 0 HE2 MET A 37 -3.115 -2.172 7.920 1.00 0.00 H new ATOM 0 HE3 MET A 37 -3.021 -1.367 6.336 1.00 0.00 H new ATOM 478 N VAL A 38 -2.104 -4.510 1.708 1.00 0.00 N ATOM 479 CA VAL A 38 -2.092 -4.802 0.284 1.00 0.00 C ATOM 480 C VAL A 38 -1.208 -6.023 0.025 1.00 0.00 C ATOM 481 O VAL A 38 -1.011 -6.418 -1.123 1.00 0.00 O ATOM 482 CB VAL A 38 -1.649 -3.564 -0.500 1.00 0.00 C ATOM 483 CG1 VAL A 38 -1.498 -3.884 -1.988 1.00 0.00 C ATOM 484 CG2 VAL A 38 -2.620 -2.402 -0.284 1.00 0.00 C ATOM 0 H VAL A 38 -1.294 -3.989 2.043 1.00 0.00 H new ATOM 0 HA VAL A 38 -3.095 -5.049 -0.064 1.00 0.00 H new ATOM 0 HB VAL A 38 -0.673 -3.259 -0.122 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.183 -2.988 -2.523 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -0.750 -4.666 -2.118 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -2.454 -4.226 -2.385 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -2.282 -1.535 -0.852 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -3.615 -2.692 -0.622 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.656 -2.150 0.776 1.00 0.00 H new ATOM 494 N GLU A 39 -0.699 -6.586 1.111 1.00 0.00 N ATOM 495 CA GLU A 39 0.091 -7.802 1.022 1.00 0.00 C ATOM 496 C GLU A 39 -0.638 -8.848 0.177 1.00 0.00 C ATOM 497 O GLU A 39 -0.013 -9.569 -0.600 1.00 0.00 O ATOM 498 CB GLU A 39 0.413 -8.350 2.415 1.00 0.00 C ATOM 499 CG GLU A 39 1.896 -8.172 2.745 1.00 0.00 C ATOM 500 CD GLU A 39 2.757 -9.150 1.943 1.00 0.00 C ATOM 501 OE1 GLU A 39 2.244 -10.165 1.447 1.00 0.00 O ATOM 502 OE2 GLU A 39 4.001 -8.825 1.841 1.00 0.00 O ATOM 0 H GLU A 39 -0.818 -6.223 2.057 1.00 0.00 H new ATOM 0 HA GLU A 39 1.036 -7.563 0.534 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -0.193 -7.836 3.161 1.00 0.00 H new ATOM 0 HB3 GLU A 39 0.150 -9.407 2.464 1.00 0.00 H new ATOM 0 HG2 GLU A 39 2.201 -7.149 2.525 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.057 -8.330 3.811 1.00 0.00 H new ATOM 508 N ARG A 40 -1.949 -8.898 0.356 1.00 0.00 N ATOM 509 CA ARG A 40 -2.757 -9.908 -0.307 1.00 0.00 C ATOM 510 C ARG A 40 -2.863 -9.606 -1.803 1.00 0.00 C ATOM 511 O ARG A 40 -3.183 -10.489 -2.597 1.00 0.00 O ATOM 512 CB ARG A 40 -4.162 -9.971 0.295 1.00 0.00 C ATOM 513 CG ARG A 40 -4.957 -8.706 -0.034 1.00 0.00 C ATOM 514 CD ARG A 40 -5.991 -8.977 -1.129 1.00 0.00 C ATOM 515 NE ARG A 40 -7.081 -9.824 -0.597 1.00 0.00 N ATOM 516 CZ ARG A 40 -8.116 -10.278 -1.337 1.00 0.00 C ATOM 517 NH1 ARG A 40 -8.211 -9.965 -2.646 1.00 0.00 N ATOM 518 NH2 ARG A 40 -9.033 -11.031 -0.758 1.00 0.00 N ATOM 0 H ARG A 40 -2.473 -8.256 0.951 1.00 0.00 H new ATOM 0 HA ARG A 40 -2.268 -10.871 -0.162 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -4.687 -10.845 -0.090 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -4.093 -10.091 1.376 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -5.459 -8.344 0.863 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.277 -7.919 -0.358 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.398 -8.035 -1.498 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -5.515 -9.472 -1.976 1.00 0.00 H new ATOM 0 HE ARG A 40 -7.049 -10.081 0.390 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -7.498 -9.382 -3.084 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.996 -10.312 -3.198 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -8.953 -11.261 0.232 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -9.821 -11.383 -1.301 1.00 0.00 H new ATOM 528 N CYS A 41 -2.590 -8.354 -2.142 1.00 0.00 N ATOM 529 CA CYS A 41 -2.543 -7.951 -3.537 1.00 0.00 C ATOM 530 C CYS A 41 -1.133 -7.438 -3.842 1.00 0.00 C ATOM 531 O CYS A 41 -0.961 -6.523 -4.644 1.00 0.00 O ATOM 532 CB CYS A 41 -3.611 -6.904 -3.860 1.00 0.00 C ATOM 533 SG CYS A 41 -4.270 -6.980 -5.565 1.00 0.00 S ATOM 0 H CYS A 41 -2.399 -7.606 -1.475 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.763 -8.809 -4.173 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.438 -7.022 -3.160 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -3.190 -5.913 -3.692 1.00 0.00 H new ATOM 537 N GLN A 42 -0.161 -8.054 -3.185 1.00 0.00 N ATOM 538 CA GLN A 42 1.226 -7.651 -3.351 1.00 0.00 C ATOM 539 C GLN A 42 1.642 -7.772 -4.817 1.00 0.00 C ATOM 540 O GLN A 42 2.570 -7.097 -5.261 1.00 0.00 O ATOM 541 CB GLN A 42 2.148 -8.475 -2.449 1.00 0.00 C ATOM 542 CG GLN A 42 3.590 -7.971 -2.534 1.00 0.00 C ATOM 543 CD GLN A 42 4.304 -8.126 -1.189 1.00 0.00 C ATOM 544 OE1 GLN A 42 4.749 -7.167 -0.580 1.00 0.00 O ATOM 545 NE2 GLN A 42 4.388 -9.383 -0.763 1.00 0.00 N ATOM 0 H GLN A 42 -0.306 -8.828 -2.537 1.00 0.00 H new ATOM 0 HA GLN A 42 1.319 -6.607 -3.053 1.00 0.00 H new ATOM 0 HB2 GLN A 42 1.799 -8.419 -1.418 1.00 0.00 H new ATOM 0 HB3 GLN A 42 2.108 -9.524 -2.742 1.00 0.00 H new ATOM 0 HG2 GLN A 42 4.129 -8.526 -3.302 1.00 0.00 H new ATOM 0 HG3 GLN A 42 3.596 -6.923 -2.835 1.00 0.00 H new ATOM 0 HE21 GLN A 42 3.994 -10.139 -1.323 1.00 0.00 H new ATOM 0 HE22 GLN A 42 4.847 -9.591 0.124 1.00 0.00 H new ATOM 552 N ASN A 43 0.934 -8.635 -5.531 1.00 0.00 N ATOM 553 CA ASN A 43 1.114 -8.744 -6.968 1.00 0.00 C ATOM 554 C ASN A 43 0.984 -7.356 -7.600 1.00 0.00 C ATOM 555 O ASN A 43 1.818 -6.959 -8.413 1.00 0.00 O ATOM 556 CB ASN A 43 0.049 -9.648 -7.590 1.00 0.00 C ATOM 557 CG ASN A 43 0.324 -9.878 -9.078 1.00 0.00 C ATOM 558 OD1 ASN A 43 -0.257 -9.251 -9.947 1.00 0.00 O ATOM 559 ND2 ASN A 43 1.242 -10.810 -9.321 1.00 0.00 N ATOM 0 H ASN A 43 0.234 -9.266 -5.140 1.00 0.00 H new ATOM 0 HA ASN A 43 2.100 -9.170 -7.153 1.00 0.00 H new ATOM 0 HB2 ASN A 43 0.030 -10.605 -7.068 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -0.935 -9.196 -7.464 1.00 0.00 H new ATOM 0 HD21 ASN A 43 1.497 -11.036 -10.282 1.00 0.00 H new ATOM 0 HD22 ASN A 43 1.691 -11.298 -8.546 1.00 0.00 H new ATOM 564 N GLN A 44 -0.069 -6.657 -7.203 1.00 0.00 N ATOM 565 CA GLN A 44 -0.507 -5.481 -7.937 1.00 0.00 C ATOM 566 C GLN A 44 0.384 -4.283 -7.599 1.00 0.00 C ATOM 567 O GLN A 44 0.592 -3.405 -8.434 1.00 0.00 O ATOM 568 CB GLN A 44 -1.976 -5.171 -7.648 1.00 0.00 C ATOM 569 CG GLN A 44 -2.501 -4.081 -8.587 1.00 0.00 C ATOM 570 CD GLN A 44 -4.004 -3.868 -8.393 1.00 0.00 C ATOM 571 OE1 GLN A 44 -4.741 -4.765 -8.020 1.00 0.00 O ATOM 572 NE2 GLN A 44 -4.414 -2.633 -8.667 1.00 0.00 N ATOM 0 H GLN A 44 -0.632 -6.882 -6.383 1.00 0.00 H new ATOM 0 HA GLN A 44 -0.417 -5.687 -9.004 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.572 -6.076 -7.766 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -2.087 -4.849 -6.613 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -1.970 -3.148 -8.399 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -2.300 -4.359 -9.622 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -3.743 -1.929 -8.975 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -5.400 -2.389 -8.569 1.00 0.00 H new ATOM 579 N GLU A 45 0.885 -4.287 -6.372 1.00 0.00 N ATOM 580 CA GLU A 45 1.742 -3.208 -5.911 1.00 0.00 C ATOM 581 C GLU A 45 3.186 -3.450 -6.357 1.00 0.00 C ATOM 582 O GLU A 45 4.030 -2.562 -6.248 1.00 0.00 O ATOM 583 CB GLU A 45 1.658 -3.051 -4.392 1.00 0.00 C ATOM 584 CG GLU A 45 2.671 -3.957 -3.689 1.00 0.00 C ATOM 585 CD GLU A 45 2.502 -3.894 -2.170 1.00 0.00 C ATOM 586 OE1 GLU A 45 1.888 -4.793 -1.577 1.00 0.00 O ATOM 587 OE2 GLU A 45 3.035 -2.865 -1.605 1.00 0.00 O ATOM 0 H GLU A 45 0.714 -5.020 -5.684 1.00 0.00 H new ATOM 0 HA GLU A 45 1.394 -2.278 -6.359 1.00 0.00 H new ATOM 0 HB2 GLU A 45 1.844 -2.012 -4.120 1.00 0.00 H new ATOM 0 HB3 GLU A 45 0.651 -3.294 -4.053 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.544 -4.984 -4.030 1.00 0.00 H new ATOM 0 HG3 GLU A 45 3.683 -3.655 -3.959 1.00 0.00 H new ATOM 593 N PHE A 46 3.425 -4.656 -6.851 1.00 0.00 N ATOM 594 CA PHE A 46 4.785 -5.129 -7.047 1.00 0.00 C ATOM 595 C PHE A 46 5.736 -4.503 -6.025 1.00 0.00 C ATOM 596 O PHE A 46 6.493 -3.592 -6.353 1.00 0.00 O ATOM 597 CB PHE A 46 5.211 -4.696 -8.452 1.00 0.00 C ATOM 598 CG PHE A 46 4.682 -3.321 -8.866 1.00 0.00 C ATOM 599 CD1 PHE A 46 3.427 -3.200 -9.376 1.00 0.00 C ATOM 600 CD2 PHE A 46 5.468 -2.220 -8.726 1.00 0.00 C ATOM 601 CE1 PHE A 46 2.936 -1.924 -9.760 1.00 0.00 C ATOM 602 CE2 PHE A 46 4.978 -0.944 -9.110 1.00 0.00 C ATOM 603 CZ PHE A 46 3.723 -0.823 -9.619 1.00 0.00 C ATOM 0 H PHE A 46 2.700 -5.320 -7.121 1.00 0.00 H new ATOM 0 HA PHE A 46 4.823 -6.211 -6.925 1.00 0.00 H new ATOM 0 HB2 PHE A 46 6.300 -4.686 -8.504 1.00 0.00 H new ATOM 0 HB3 PHE A 46 4.865 -5.439 -9.171 1.00 0.00 H new ATOM 0 HD1 PHE A 46 2.804 -4.075 -9.489 1.00 0.00 H new ATOM 0 HD2 PHE A 46 6.465 -2.316 -8.323 1.00 0.00 H new ATOM 0 HE1 PHE A 46 1.939 -1.828 -10.164 1.00 0.00 H new ATOM 0 HE2 PHE A 46 5.602 -0.070 -8.998 1.00 0.00 H new ATOM 0 HZ PHE A 46 3.351 0.148 -9.912 1.00 0.00 H new ATOM 612 N GLU A 47 5.664 -5.018 -4.805 1.00 0.00 N ATOM 613 CA GLU A 47 6.433 -4.454 -3.709 1.00 0.00 C ATOM 614 C GLU A 47 7.929 -4.493 -4.035 1.00 0.00 C ATOM 615 O GLU A 47 8.701 -3.688 -3.517 1.00 0.00 O ATOM 616 CB GLU A 47 6.139 -5.188 -2.399 1.00 0.00 C ATOM 617 CG GLU A 47 6.795 -4.478 -1.214 1.00 0.00 C ATOM 618 CD GLU A 47 7.909 -5.335 -0.609 1.00 0.00 C ATOM 619 OE1 GLU A 47 7.660 -6.100 0.335 1.00 0.00 O ATOM 620 OE2 GLU A 47 9.068 -5.187 -1.155 1.00 0.00 O ATOM 0 H GLU A 47 5.085 -5.819 -4.552 1.00 0.00 H new ATOM 0 HA GLU A 47 6.136 -3.413 -3.580 1.00 0.00 H new ATOM 0 HB2 GLU A 47 5.062 -5.244 -2.243 1.00 0.00 H new ATOM 0 HB3 GLU A 47 6.505 -6.213 -2.462 1.00 0.00 H new ATOM 0 HG2 GLU A 47 7.204 -3.521 -1.540 1.00 0.00 H new ATOM 0 HG3 GLU A 47 6.044 -4.262 -0.454 1.00 0.00 H new