USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=6 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= -1.4 K(o=-1.4,f=-2.1) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0474 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= -0.0883 K(o=-0.088,f=-1.2) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.118 X(o=-0.12,f=-0.12) USER MOD Single : A 17 HIS : no HD1:sc= -0.0791 X(o=-0.079,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= -0.512 (180deg=-0.512) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN : amide:sc= 0.349 K(o=0.35,f=-4.3!) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 171:sc= 2.06 (180deg=1.88) USER MOD Single : A 35 THR OG1 : rot -124:sc= 0.829 USER MOD Single : A 36 SER OG : rot 91:sc= 0.859 USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= -0.193 K(o=-0.19,f=-0.77) USER MOD Single : A 43 ASN : amide:sc= 1.05 K(o=1,f=0) USER MOD Single : A 44 GLN : amide:sc= -0.0147 K(o=-0.015,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 40 N CYS A 4 -7.777 -6.760 -7.126 1.00 0.00 N ATOM 41 CA CYS A 4 -7.574 -6.424 -5.727 1.00 0.00 C ATOM 42 C CYS A 4 -8.433 -5.202 -5.398 1.00 0.00 C ATOM 43 O CYS A 4 -9.598 -5.338 -5.027 1.00 0.00 O ATOM 44 CB CYS A 4 -6.097 -6.185 -5.410 1.00 0.00 C ATOM 45 SG CYS A 4 -5.776 -5.410 -3.784 1.00 0.00 S ATOM 0 HA CYS A 4 -7.880 -7.262 -5.101 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.572 -7.139 -5.452 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -5.671 -5.552 -6.189 1.00 0.00 H new ATOM 49 N ASP A 5 -7.825 -4.034 -5.544 1.00 0.00 N ATOM 50 CA ASP A 5 -8.483 -2.795 -5.166 1.00 0.00 C ATOM 51 C ASP A 5 -7.499 -1.633 -5.321 1.00 0.00 C ATOM 52 O ASP A 5 -7.849 -0.588 -5.866 1.00 0.00 O ATOM 53 CB ASP A 5 -8.939 -2.837 -3.706 1.00 0.00 C ATOM 54 CG ASP A 5 -10.411 -2.489 -3.479 1.00 0.00 C ATOM 55 OD1 ASP A 5 -10.739 -1.420 -2.941 1.00 0.00 O ATOM 56 OD2 ASP A 5 -11.251 -3.380 -3.885 1.00 0.00 O ATOM 0 H ASP A 5 -6.883 -3.920 -5.919 1.00 0.00 H new ATOM 0 HA ASP A 5 -9.352 -2.663 -5.811 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -8.752 -3.836 -3.311 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -8.325 -2.146 -3.129 1.00 0.00 H new ATOM 61 N ILE A 6 -6.288 -1.855 -4.830 1.00 0.00 N ATOM 62 CA ILE A 6 -5.211 -0.901 -5.035 1.00 0.00 C ATOM 63 C ILE A 6 -5.610 0.448 -4.434 1.00 0.00 C ATOM 64 O ILE A 6 -5.012 1.475 -4.754 1.00 0.00 O ATOM 65 CB ILE A 6 -4.835 -0.828 -6.517 1.00 0.00 C ATOM 66 CG1 ILE A 6 -5.391 0.444 -7.161 1.00 0.00 C ATOM 67 CG2 ILE A 6 -5.283 -2.089 -7.259 1.00 0.00 C ATOM 68 CD1 ILE A 6 -5.476 0.297 -8.681 1.00 0.00 C ATOM 0 H ILE A 6 -6.029 -2.681 -4.291 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.309 -1.227 -4.517 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.749 -0.779 -6.592 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.380 0.658 -6.757 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.754 1.292 -6.909 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -5.004 -2.011 -8.310 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.800 -2.961 -6.819 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -6.365 -2.194 -7.178 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.874 1.215 -9.114 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.481 0.107 -9.084 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.133 -0.536 -8.930 1.00 0.00 H new ATOM 78 N GLY A 7 -6.616 0.403 -3.575 1.00 0.00 N ATOM 79 CA GLY A 7 -7.121 1.613 -2.948 1.00 0.00 C ATOM 80 C GLY A 7 -7.755 1.304 -1.590 1.00 0.00 C ATOM 81 O GLY A 7 -8.637 2.030 -1.133 1.00 0.00 O ATOM 0 H GLY A 7 -7.096 -0.453 -3.298 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.307 2.327 -2.819 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.858 2.084 -3.599 1.00 0.00 H new ATOM 85 N ASN A 8 -7.281 0.226 -0.983 1.00 0.00 N ATOM 86 CA ASN A 8 -7.955 -0.338 0.175 1.00 0.00 C ATOM 87 C ASN A 8 -7.368 0.273 1.449 1.00 0.00 C ATOM 88 O ASN A 8 -8.097 0.565 2.395 1.00 0.00 O ATOM 89 CB ASN A 8 -7.757 -1.854 0.243 1.00 0.00 C ATOM 90 CG ASN A 8 -6.271 -2.215 0.203 1.00 0.00 C ATOM 91 OD1 ASN A 8 -5.592 -2.273 1.215 1.00 0.00 O ATOM 92 ND2 ASN A 8 -5.805 -2.454 -1.019 1.00 0.00 N ATOM 0 H ASN A 8 -6.439 -0.272 -1.271 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.019 -0.117 0.087 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.205 -2.242 1.158 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.273 -2.330 -0.591 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -4.825 -2.703 -1.151 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.428 -2.388 -1.824 1.00 0.00 H new ATOM 97 N ILE A 9 -6.055 0.449 1.432 1.00 0.00 N ATOM 98 CA ILE A 9 -5.382 1.164 2.503 1.00 0.00 C ATOM 99 C ILE A 9 -4.890 2.515 1.979 1.00 0.00 C ATOM 100 O ILE A 9 -5.033 3.535 2.651 1.00 0.00 O ATOM 101 CB ILE A 9 -4.275 0.300 3.111 1.00 0.00 C ATOM 102 CG1 ILE A 9 -3.753 0.913 4.412 1.00 0.00 C ATOM 103 CG2 ILE A 9 -3.152 0.058 2.101 1.00 0.00 C ATOM 104 CD1 ILE A 9 -4.643 0.529 5.595 1.00 0.00 C ATOM 0 H ILE A 9 -5.439 0.109 0.693 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.076 1.372 3.317 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.699 -0.673 3.361 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.733 0.574 4.594 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.716 1.998 4.318 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.378 -0.559 2.558 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.553 -0.453 1.226 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.723 1.013 1.798 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.249 0.978 6.507 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.656 0.891 5.421 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.658 -0.556 5.702 1.00 0.00 H new ATOM 114 N THR A 10 -4.321 2.477 0.782 1.00 0.00 N ATOM 115 CA THR A 10 -3.567 3.612 0.277 1.00 0.00 C ATOM 116 C THR A 10 -4.460 4.851 0.190 1.00 0.00 C ATOM 117 O THR A 10 -4.067 5.935 0.620 1.00 0.00 O ATOM 118 CB THR A 10 -2.952 3.211 -1.066 1.00 0.00 C ATOM 119 OG1 THR A 10 -4.023 2.579 -1.763 1.00 0.00 O ATOM 120 CG2 THR A 10 -1.901 2.108 -0.922 1.00 0.00 C ATOM 0 H THR A 10 -4.367 1.679 0.148 1.00 0.00 H new ATOM 0 HA THR A 10 -2.757 3.881 0.955 1.00 0.00 H new ATOM 0 HB THR A 10 -2.500 4.086 -1.534 1.00 0.00 H new ATOM 0 HG1 THR A 10 -3.712 2.289 -2.646 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.496 1.861 -1.903 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.096 2.455 -0.274 1.00 0.00 H new ATOM 0 HG23 THR A 10 -2.361 1.222 -0.486 1.00 0.00 H new ATOM 128 N SER A 11 -5.644 4.649 -0.368 1.00 0.00 N ATOM 129 CA SER A 11 -6.594 5.738 -0.523 1.00 0.00 C ATOM 130 C SER A 11 -6.796 6.450 0.815 1.00 0.00 C ATOM 131 O SER A 11 -6.793 7.679 0.875 1.00 0.00 O ATOM 132 CB SER A 11 -7.933 5.229 -1.062 1.00 0.00 C ATOM 133 OG SER A 11 -8.882 6.281 -1.212 1.00 0.00 O ATOM 0 H SER A 11 -5.968 3.747 -0.719 1.00 0.00 H new ATOM 0 HA SER A 11 -6.188 6.446 -1.246 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.775 4.743 -2.025 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.333 4.474 -0.385 1.00 0.00 H new ATOM 0 HG SER A 11 -9.723 5.916 -1.559 1.00 0.00 H new ATOM 138 N GLN A 12 -6.968 5.649 1.856 1.00 0.00 N ATOM 139 CA GLN A 12 -7.315 6.182 3.162 1.00 0.00 C ATOM 140 C GLN A 12 -6.138 6.964 3.746 1.00 0.00 C ATOM 141 O GLN A 12 -6.299 8.105 4.177 1.00 0.00 O ATOM 142 CB GLN A 12 -7.757 5.066 4.110 1.00 0.00 C ATOM 143 CG GLN A 12 -8.349 5.642 5.399 1.00 0.00 C ATOM 144 CD GLN A 12 -9.030 4.549 6.225 1.00 0.00 C ATOM 145 OE1 GLN A 12 -10.244 4.437 6.271 1.00 0.00 O ATOM 146 NE2 GLN A 12 -8.184 3.754 6.873 1.00 0.00 N ATOM 0 H GLN A 12 -6.873 4.634 1.821 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.156 6.865 3.042 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.497 4.436 3.616 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -6.905 4.429 4.350 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -7.560 6.110 5.988 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -9.071 6.422 5.155 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -7.178 3.904 6.790 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -8.541 2.994 7.453 1.00 0.00 H new ATOM 153 N CYS A 13 -4.981 6.320 3.742 1.00 0.00 N ATOM 154 CA CYS A 13 -3.811 6.876 4.402 1.00 0.00 C ATOM 155 C CYS A 13 -3.323 8.073 3.585 1.00 0.00 C ATOM 156 O CYS A 13 -2.733 9.004 4.132 1.00 0.00 O ATOM 157 CB CYS A 13 -2.714 5.826 4.591 1.00 0.00 C ATOM 158 SG CYS A 13 -3.130 4.484 5.763 1.00 0.00 S ATOM 0 H CYS A 13 -4.828 5.418 3.292 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.079 7.208 5.405 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.483 5.384 3.622 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.809 6.325 4.938 1.00 0.00 H new ATOM 162 N GLN A 14 -3.585 8.010 2.288 1.00 0.00 N ATOM 163 CA GLN A 14 -3.225 9.101 1.397 1.00 0.00 C ATOM 164 C GLN A 14 -4.081 10.334 1.696 1.00 0.00 C ATOM 165 O GLN A 14 -3.555 11.431 1.870 1.00 0.00 O ATOM 166 CB GLN A 14 -3.360 8.681 -0.067 1.00 0.00 C ATOM 167 CG GLN A 14 -2.170 7.824 -0.504 1.00 0.00 C ATOM 168 CD GLN A 14 -2.437 7.165 -1.858 1.00 0.00 C ATOM 169 OE1 GLN A 14 -3.505 7.285 -2.436 1.00 0.00 O ATOM 170 NE2 GLN A 14 -1.410 6.465 -2.331 1.00 0.00 N ATOM 0 H GLN A 14 -4.042 7.220 1.832 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.180 9.357 1.571 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.285 8.122 -0.205 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.426 9.567 -0.699 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.275 8.443 -0.567 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.975 7.057 0.246 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.544 6.405 -1.796 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.489 5.988 -3.229 1.00 0.00 H new ATOM 177 N MET A 15 -5.386 10.111 1.745 1.00 0.00 N ATOM 178 CA MET A 15 -6.319 11.185 2.042 1.00 0.00 C ATOM 179 C MET A 15 -6.041 11.787 3.422 1.00 0.00 C ATOM 180 O MET A 15 -6.176 12.993 3.615 1.00 0.00 O ATOM 181 CB MET A 15 -7.749 10.646 1.999 1.00 0.00 C ATOM 182 CG MET A 15 -8.188 10.371 0.559 1.00 0.00 C ATOM 183 SD MET A 15 -8.653 11.897 -0.240 1.00 0.00 S ATOM 184 CE MET A 15 -9.185 11.267 -1.824 1.00 0.00 C ATOM 0 H MET A 15 -5.820 9.202 1.584 1.00 0.00 H new ATOM 0 HA MET A 15 -6.194 11.967 1.293 1.00 0.00 H new ATOM 0 HB2 MET A 15 -7.813 9.729 2.584 1.00 0.00 H new ATOM 0 HB3 MET A 15 -8.427 11.365 2.459 1.00 0.00 H new ATOM 0 HG2 MET A 15 -7.377 9.895 0.008 1.00 0.00 H new ATOM 0 HG3 MET A 15 -9.028 9.677 0.553 1.00 0.00 H new ATOM 0 HE1 MET A 15 -9.511 12.095 -2.454 1.00 0.00 H new ATOM 0 HE2 MET A 15 -8.356 10.749 -2.306 1.00 0.00 H new ATOM 0 HE3 MET A 15 -10.013 10.572 -1.680 1.00 0.00 H new ATOM 192 N GLN A 16 -5.656 10.917 4.344 1.00 0.00 N ATOM 193 CA GLN A 16 -5.321 11.352 5.690 1.00 0.00 C ATOM 194 C GLN A 16 -4.105 12.280 5.659 1.00 0.00 C ATOM 195 O GLN A 16 -4.142 13.377 6.215 1.00 0.00 O ATOM 196 CB GLN A 16 -5.074 10.154 6.608 1.00 0.00 C ATOM 197 CG GLN A 16 -6.394 9.507 7.034 1.00 0.00 C ATOM 198 CD GLN A 16 -7.080 10.331 8.126 1.00 0.00 C ATOM 199 OE1 GLN A 16 -8.025 11.064 7.886 1.00 0.00 O ATOM 200 NE2 GLN A 16 -6.553 10.168 9.336 1.00 0.00 N ATOM 0 H GLN A 16 -5.568 9.913 4.186 1.00 0.00 H new ATOM 0 HA GLN A 16 -6.168 11.907 6.094 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.454 9.419 6.094 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.521 10.476 7.491 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -7.055 9.418 6.172 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -6.207 8.497 7.399 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -5.762 9.538 9.467 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -6.940 10.673 10.133 1.00 0.00 H new ATOM 207 N HIS A 17 -3.055 11.805 5.005 1.00 0.00 N ATOM 208 CA HIS A 17 -1.813 12.557 4.938 1.00 0.00 C ATOM 209 C HIS A 17 -0.997 12.093 3.729 1.00 0.00 C ATOM 210 O HIS A 17 -0.562 10.943 3.675 1.00 0.00 O ATOM 211 CB HIS A 17 -1.040 12.449 6.253 1.00 0.00 C ATOM 212 CG HIS A 17 -1.276 11.157 6.999 1.00 0.00 C ATOM 213 ND1 HIS A 17 -1.662 11.119 8.328 1.00 0.00 N ATOM 214 CD2 HIS A 17 -1.178 9.860 6.589 1.00 0.00 C ATOM 215 CE1 HIS A 17 -1.787 9.850 8.690 1.00 0.00 C ATOM 216 NE2 HIS A 17 -1.486 9.073 7.612 1.00 0.00 N ATOM 0 H HIS A 17 -3.039 10.909 4.517 1.00 0.00 H new ATOM 0 HA HIS A 17 -2.032 13.616 4.800 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.026 12.548 6.046 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -1.318 13.284 6.896 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -0.897 9.530 5.600 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -2.077 9.494 9.668 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -1.496 8.053 7.594 1.00 0.00 H new ATOM 223 N LYS A 18 -0.813 13.010 2.792 1.00 0.00 N ATOM 224 CA LYS A 18 0.114 12.785 1.695 1.00 0.00 C ATOM 225 C LYS A 18 0.241 14.066 0.869 1.00 0.00 C ATOM 226 O LYS A 18 1.346 14.548 0.629 1.00 0.00 O ATOM 227 CB LYS A 18 -0.311 11.563 0.877 1.00 0.00 C ATOM 228 CG LYS A 18 0.684 10.414 1.051 1.00 0.00 C ATOM 229 CD LYS A 18 1.994 10.707 0.317 1.00 0.00 C ATOM 230 CE LYS A 18 3.201 10.326 1.177 1.00 0.00 C ATOM 231 NZ LYS A 18 3.365 11.287 2.291 1.00 0.00 N ATOM 0 H LYS A 18 -1.290 13.911 2.769 1.00 0.00 H new ATOM 0 HA LYS A 18 1.108 12.553 2.077 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.304 11.239 1.189 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.380 11.832 -0.177 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.884 10.259 2.111 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.248 9.490 0.670 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.022 10.152 -0.621 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.044 11.766 0.063 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.070 9.319 1.573 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.102 10.313 0.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.188 11.015 2.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.511 12.242 1.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.511 11.280 2.884 1.00 0.00 H new ATOM 240 N ASN A 19 -0.908 14.580 0.455 1.00 0.00 N ATOM 241 CA ASN A 19 -0.939 15.625 -0.554 1.00 0.00 C ATOM 242 C ASN A 19 -0.152 15.165 -1.784 1.00 0.00 C ATOM 243 O ASN A 19 0.706 15.891 -2.282 1.00 0.00 O ATOM 244 CB ASN A 19 -0.295 16.912 -0.035 1.00 0.00 C ATOM 245 CG ASN A 19 -0.889 17.317 1.316 1.00 0.00 C ATOM 246 OD1 ASN A 19 -0.340 17.045 2.371 1.00 0.00 O ATOM 247 ND2 ASN A 19 -2.039 17.979 1.225 1.00 0.00 N ATOM 0 H ASN A 19 -1.824 14.292 0.800 1.00 0.00 H new ATOM 0 HA ASN A 19 -1.982 15.820 -0.805 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.781 16.770 0.065 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -0.445 17.715 -0.757 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -2.516 18.292 2.071 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -2.444 18.174 0.309 1.00 0.00 H new ATOM 252 N CYS A 20 -0.473 13.963 -2.236 1.00 0.00 N ATOM 253 CA CYS A 20 0.284 13.340 -3.307 1.00 0.00 C ATOM 254 C CYS A 20 -0.617 12.313 -3.998 1.00 0.00 C ATOM 255 O CYS A 20 -0.777 12.344 -5.218 1.00 0.00 O ATOM 256 CB CYS A 20 1.578 12.706 -2.791 1.00 0.00 C ATOM 257 SG CYS A 20 2.638 11.963 -4.084 1.00 0.00 S ATOM 0 H CYS A 20 -1.248 13.403 -1.880 1.00 0.00 H new ATOM 0 HA CYS A 20 0.590 14.098 -4.028 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.153 13.466 -2.263 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.323 11.936 -2.063 1.00 0.00 H new ATOM 261 N GLU A 21 -1.180 11.428 -3.190 1.00 0.00 N ATOM 262 CA GLU A 21 -2.222 10.535 -3.667 1.00 0.00 C ATOM 263 C GLU A 21 -1.686 9.647 -4.792 1.00 0.00 C ATOM 264 O GLU A 21 -2.308 9.532 -5.847 1.00 0.00 O ATOM 265 CB GLU A 21 -3.450 11.322 -4.129 1.00 0.00 C ATOM 266 CG GLU A 21 -4.093 12.071 -2.960 1.00 0.00 C ATOM 267 CD GLU A 21 -5.367 12.793 -3.404 1.00 0.00 C ATOM 268 OE1 GLU A 21 -5.377 14.029 -3.499 1.00 0.00 O ATOM 269 OE2 GLU A 21 -6.371 12.023 -3.656 1.00 0.00 O ATOM 0 H GLU A 21 -0.934 11.310 -2.207 1.00 0.00 H new ATOM 0 HA GLU A 21 -2.531 9.895 -2.840 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.161 12.031 -4.905 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.176 10.642 -4.573 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -4.329 11.369 -2.160 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.385 12.793 -2.553 1.00 0.00 H new ATOM 275 N ASP A 22 -0.537 9.042 -4.528 1.00 0.00 N ATOM 276 CA ASP A 22 0.032 8.080 -5.456 1.00 0.00 C ATOM 277 C ASP A 22 0.799 7.014 -4.672 1.00 0.00 C ATOM 278 O ASP A 22 1.753 7.327 -3.960 1.00 0.00 O ATOM 279 CB ASP A 22 1.012 8.755 -6.417 1.00 0.00 C ATOM 280 CG ASP A 22 0.476 10.009 -7.112 1.00 0.00 C ATOM 281 OD1 ASP A 22 -0.333 9.924 -8.048 1.00 0.00 O ATOM 282 OD2 ASP A 22 0.929 11.125 -6.648 1.00 0.00 O ATOM 0 H ASP A 22 0.015 9.200 -3.685 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.785 7.637 -6.026 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.914 9.021 -5.865 1.00 0.00 H new ATOM 0 HB3 ASP A 22 1.306 8.033 -7.179 1.00 0.00 H new ATOM 287 N ALA A 23 0.354 5.776 -4.828 1.00 0.00 N ATOM 288 CA ALA A 23 0.948 4.669 -4.097 1.00 0.00 C ATOM 289 C ALA A 23 2.357 4.406 -4.632 1.00 0.00 C ATOM 290 O ALA A 23 3.260 4.064 -3.872 1.00 0.00 O ATOM 291 CB ALA A 23 0.044 3.440 -4.207 1.00 0.00 C ATOM 0 H ALA A 23 -0.411 5.515 -5.450 1.00 0.00 H new ATOM 0 HA ALA A 23 1.038 4.914 -3.039 1.00 0.00 H new ATOM 0 HB1 ALA A 23 0.490 2.610 -3.659 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -0.935 3.669 -3.785 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.068 3.164 -5.255 1.00 0.00 H new ATOM 297 N ASN A 24 2.500 4.576 -5.939 1.00 0.00 N ATOM 298 CA ASN A 24 3.753 4.260 -6.602 1.00 0.00 C ATOM 299 C ASN A 24 4.716 5.439 -6.450 1.00 0.00 C ATOM 300 O ASN A 24 5.927 5.278 -6.597 1.00 0.00 O ATOM 301 CB ASN A 24 3.538 4.015 -8.097 1.00 0.00 C ATOM 302 CG ASN A 24 2.919 5.241 -8.771 1.00 0.00 C ATOM 303 OD1 ASN A 24 1.898 5.762 -8.351 1.00 0.00 O ATOM 304 ND2 ASN A 24 3.590 5.672 -9.835 1.00 0.00 N ATOM 0 H ASN A 24 1.768 4.929 -6.556 1.00 0.00 H new ATOM 0 HA ASN A 24 4.160 3.359 -6.144 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.491 3.778 -8.571 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.888 3.151 -8.238 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.257 6.485 -10.353 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.438 5.190 -10.133 1.00 0.00 H new ATOM 309 N GLY A 25 4.144 6.597 -6.157 1.00 0.00 N ATOM 310 CA GLY A 25 4.888 7.842 -6.241 1.00 0.00 C ATOM 311 C GLY A 25 5.610 8.138 -4.925 1.00 0.00 C ATOM 312 O GLY A 25 6.732 7.682 -4.713 1.00 0.00 O ATOM 0 H GLY A 25 3.173 6.700 -5.861 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.613 7.783 -7.053 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.209 8.660 -6.480 1.00 0.00 H new ATOM 316 N CYS A 26 4.936 8.899 -4.075 1.00 0.00 N ATOM 317 CA CYS A 26 5.592 9.496 -2.924 1.00 0.00 C ATOM 318 C CYS A 26 5.915 8.383 -1.925 1.00 0.00 C ATOM 319 O CYS A 26 7.074 8.186 -1.564 1.00 0.00 O ATOM 320 CB CYS A 26 4.735 10.597 -2.294 1.00 0.00 C ATOM 321 SG CYS A 26 4.530 12.094 -3.325 1.00 0.00 S ATOM 0 H CYS A 26 3.943 9.116 -4.160 1.00 0.00 H new ATOM 0 HA CYS A 26 6.516 9.980 -3.239 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.749 10.188 -2.072 1.00 0.00 H new ATOM 0 HB3 CYS A 26 5.182 10.886 -1.343 1.00 0.00 H new ATOM 325 N ASP A 27 4.870 7.684 -1.507 1.00 0.00 N ATOM 326 CA ASP A 27 5.044 6.484 -0.706 1.00 0.00 C ATOM 327 C ASP A 27 6.080 6.752 0.387 1.00 0.00 C ATOM 328 O ASP A 27 7.206 6.261 0.316 1.00 0.00 O ATOM 329 CB ASP A 27 5.550 5.320 -1.561 1.00 0.00 C ATOM 330 CG ASP A 27 5.622 3.972 -0.840 1.00 0.00 C ATOM 331 OD1 ASP A 27 6.249 3.020 -1.328 1.00 0.00 O ATOM 332 OD2 ASP A 27 4.991 3.921 0.284 1.00 0.00 O ATOM 0 H ASP A 27 3.900 7.926 -1.708 1.00 0.00 H new ATOM 0 HA ASP A 27 4.077 6.222 -0.276 1.00 0.00 H new ATOM 0 HB2 ASP A 27 4.899 5.217 -2.429 1.00 0.00 H new ATOM 0 HB3 ASP A 27 6.543 5.568 -1.935 1.00 0.00 H new ATOM 337 N THR A 28 5.664 7.531 1.375 1.00 0.00 N ATOM 338 CA THR A 28 6.514 7.809 2.519 1.00 0.00 C ATOM 339 C THR A 28 5.789 7.461 3.820 1.00 0.00 C ATOM 340 O THR A 28 6.266 6.637 4.599 1.00 0.00 O ATOM 341 CB THR A 28 6.949 9.275 2.440 1.00 0.00 C ATOM 342 OG1 THR A 28 7.846 9.310 1.332 1.00 0.00 O ATOM 343 CG2 THR A 28 7.812 9.694 3.631 1.00 0.00 C ATOM 0 H THR A 28 4.748 7.979 1.406 1.00 0.00 H new ATOM 0 HA THR A 28 7.409 7.187 2.506 1.00 0.00 H new ATOM 0 HB THR A 28 6.067 9.914 2.388 1.00 0.00 H new ATOM 0 HG1 THR A 28 8.176 10.224 1.207 1.00 0.00 H new ATOM 0 HG21 THR A 28 8.093 10.742 3.526 1.00 0.00 H new ATOM 0 HG22 THR A 28 7.248 9.561 4.554 1.00 0.00 H new ATOM 0 HG23 THR A 28 8.711 9.079 3.663 1.00 0.00 H new ATOM 351 N ILE A 29 4.649 8.106 4.017 1.00 0.00 N ATOM 352 CA ILE A 29 3.847 7.865 5.203 1.00 0.00 C ATOM 353 C ILE A 29 2.916 6.677 4.952 1.00 0.00 C ATOM 354 O ILE A 29 2.208 6.237 5.857 1.00 0.00 O ATOM 355 CB ILE A 29 3.115 9.142 5.624 1.00 0.00 C ATOM 356 CG1 ILE A 29 2.788 9.119 7.119 1.00 0.00 C ATOM 357 CG2 ILE A 29 1.868 9.367 4.767 1.00 0.00 C ATOM 358 CD1 ILE A 29 3.910 9.761 7.936 1.00 0.00 C ATOM 0 H ILE A 29 4.262 8.796 3.374 1.00 0.00 H new ATOM 0 HA ILE A 29 4.485 7.598 6.046 1.00 0.00 H new ATOM 0 HB ILE A 29 3.779 9.989 5.453 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.853 9.650 7.298 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.638 8.090 7.446 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.367 10.281 5.087 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.158 9.459 3.720 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.190 8.522 4.882 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.652 9.731 8.995 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.838 9.213 7.773 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.041 10.797 7.623 1.00 0.00 H new ATOM 368 N ILE A 30 2.947 6.192 3.720 1.00 0.00 N ATOM 369 CA ILE A 30 2.217 4.985 3.373 1.00 0.00 C ATOM 370 C ILE A 30 3.156 3.781 3.470 1.00 0.00 C ATOM 371 O ILE A 30 2.765 2.659 3.154 1.00 0.00 O ATOM 372 CB ILE A 30 1.551 5.137 2.003 1.00 0.00 C ATOM 373 CG1 ILE A 30 1.102 6.580 1.769 1.00 0.00 C ATOM 374 CG2 ILE A 30 0.399 4.144 1.840 1.00 0.00 C ATOM 375 CD1 ILE A 30 0.050 7.001 2.797 1.00 0.00 C ATOM 0 H ILE A 30 3.466 6.613 2.950 1.00 0.00 H new ATOM 0 HA ILE A 30 1.405 4.814 4.080 1.00 0.00 H new ATOM 0 HB ILE A 30 2.289 4.902 1.236 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.962 7.247 1.830 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.693 6.679 0.764 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.057 4.273 0.858 1.00 0.00 H new ATOM 0 HG22 ILE A 30 0.780 3.127 1.932 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -0.348 4.323 2.613 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.252 8.031 2.608 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.819 6.348 2.717 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.470 6.924 3.800 1.00 0.00 H new ATOM 385 N GLU A 31 4.375 4.055 3.910 1.00 0.00 N ATOM 386 CA GLU A 31 5.353 3.000 4.111 1.00 0.00 C ATOM 387 C GLU A 31 4.759 1.882 4.970 1.00 0.00 C ATOM 388 O GLU A 31 4.869 0.706 4.628 1.00 0.00 O ATOM 389 CB GLU A 31 6.634 3.553 4.739 1.00 0.00 C ATOM 390 CG GLU A 31 7.647 2.434 4.993 1.00 0.00 C ATOM 391 CD GLU A 31 8.963 2.998 5.532 1.00 0.00 C ATOM 392 OE1 GLU A 31 9.851 3.359 4.744 1.00 0.00 O ATOM 393 OE2 GLU A 31 9.047 3.056 6.817 1.00 0.00 O ATOM 0 H GLU A 31 4.708 4.993 4.133 1.00 0.00 H new ATOM 0 HA GLU A 31 5.615 2.583 3.138 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.072 4.303 4.080 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.397 4.054 5.678 1.00 0.00 H new ATOM 0 HG2 GLU A 31 7.234 1.720 5.706 1.00 0.00 H new ATOM 0 HG3 GLU A 31 7.833 1.890 4.067 1.00 0.00 H new ATOM 399 N GLU A 32 4.142 2.290 6.069 1.00 0.00 N ATOM 400 CA GLU A 32 3.569 1.335 7.004 1.00 0.00 C ATOM 401 C GLU A 32 2.214 0.842 6.495 1.00 0.00 C ATOM 402 O GLU A 32 1.905 -0.345 6.589 1.00 0.00 O ATOM 403 CB GLU A 32 3.442 1.944 8.401 1.00 0.00 C ATOM 404 CG GLU A 32 3.003 0.891 9.420 1.00 0.00 C ATOM 405 CD GLU A 32 3.010 1.464 10.839 1.00 0.00 C ATOM 406 OE1 GLU A 32 3.939 1.191 11.613 1.00 0.00 O ATOM 407 OE2 GLU A 32 2.005 2.219 11.127 1.00 0.00 O ATOM 0 H GLU A 32 4.026 3.268 6.333 1.00 0.00 H new ATOM 0 HA GLU A 32 4.241 0.480 7.077 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.398 2.372 8.703 1.00 0.00 H new ATOM 0 HB3 GLU A 32 2.720 2.760 8.382 1.00 0.00 H new ATOM 0 HG2 GLU A 32 2.003 0.535 9.173 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.669 0.030 9.368 1.00 0.00 H new ATOM 413 N CYS A 33 1.439 1.778 5.967 1.00 0.00 N ATOM 414 CA CYS A 33 0.082 1.477 5.543 1.00 0.00 C ATOM 415 C CYS A 33 0.148 0.429 4.430 1.00 0.00 C ATOM 416 O CYS A 33 -0.646 -0.510 4.408 1.00 0.00 O ATOM 417 CB CYS A 33 -0.664 2.735 5.098 1.00 0.00 C ATOM 418 SG CYS A 33 -1.390 3.719 6.459 1.00 0.00 S ATOM 0 H CYS A 33 1.725 2.746 5.823 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.484 1.077 6.384 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.023 3.368 4.537 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.461 2.445 4.413 1.00 0.00 H new ATOM 422 N LYS A 34 1.104 0.624 3.533 1.00 0.00 N ATOM 423 CA LYS A 34 1.069 -0.046 2.245 1.00 0.00 C ATOM 424 C LYS A 34 1.232 -1.553 2.453 1.00 0.00 C ATOM 425 O LYS A 34 0.274 -2.310 2.308 1.00 0.00 O ATOM 426 CB LYS A 34 2.107 0.560 1.297 1.00 0.00 C ATOM 427 CG LYS A 34 2.134 -0.190 -0.037 1.00 0.00 C ATOM 428 CD LYS A 34 3.366 0.199 -0.858 1.00 0.00 C ATOM 429 CE LYS A 34 3.102 1.465 -1.675 1.00 0.00 C ATOM 430 NZ LYS A 34 4.173 1.667 -2.678 1.00 0.00 N ATOM 0 H LYS A 34 1.907 1.237 3.673 1.00 0.00 H new ATOM 0 HA LYS A 34 0.103 0.107 1.763 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.876 1.611 1.123 1.00 0.00 H new ATOM 0 HB3 LYS A 34 3.093 0.522 1.760 1.00 0.00 H new ATOM 0 HG2 LYS A 34 2.138 -1.265 0.146 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.230 0.034 -0.603 1.00 0.00 H new ATOM 0 HD2 LYS A 34 4.214 0.361 -0.193 1.00 0.00 H new ATOM 0 HD3 LYS A 34 3.636 -0.619 -1.525 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.137 1.387 -2.175 1.00 0.00 H new ATOM 0 HE3 LYS A 34 3.049 2.328 -1.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.904 2.438 -3.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.060 1.913 -2.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 4.308 0.792 -3.223 1.00 0.00 H new ATOM 439 N THR A 35 2.453 -1.943 2.789 1.00 0.00 N ATOM 440 CA THR A 35 2.848 -3.337 2.686 1.00 0.00 C ATOM 441 C THR A 35 1.905 -4.221 3.502 1.00 0.00 C ATOM 442 O THR A 35 1.685 -5.382 3.161 1.00 0.00 O ATOM 443 CB THR A 35 4.312 -3.447 3.120 1.00 0.00 C ATOM 444 OG1 THR A 35 5.027 -2.732 2.116 1.00 0.00 O ATOM 445 CG2 THR A 35 4.849 -4.876 3.014 1.00 0.00 C ATOM 0 H THR A 35 3.182 -1.318 3.133 1.00 0.00 H new ATOM 0 HA THR A 35 2.770 -3.695 1.659 1.00 0.00 H new ATOM 0 HB THR A 35 4.413 -3.097 4.147 1.00 0.00 H new ATOM 0 HG1 THR A 35 5.704 -3.318 1.716 1.00 0.00 H new ATOM 0 HG21 THR A 35 5.891 -4.898 3.334 1.00 0.00 H new ATOM 0 HG22 THR A 35 4.260 -5.534 3.652 1.00 0.00 H new ATOM 0 HG23 THR A 35 4.779 -5.215 1.980 1.00 0.00 H new ATOM 453 N SER A 36 1.371 -3.637 4.565 1.00 0.00 N ATOM 454 CA SER A 36 0.470 -4.364 5.445 1.00 0.00 C ATOM 455 C SER A 36 -0.583 -5.104 4.619 1.00 0.00 C ATOM 456 O SER A 36 -0.692 -6.327 4.697 1.00 0.00 O ATOM 457 CB SER A 36 -0.203 -3.421 6.443 1.00 0.00 C ATOM 458 OG SER A 36 0.735 -2.837 7.343 1.00 0.00 O ATOM 0 H SER A 36 1.545 -2.669 4.837 1.00 0.00 H new ATOM 0 HA SER A 36 1.054 -5.090 6.010 1.00 0.00 H new ATOM 0 HB2 SER A 36 -0.725 -2.632 5.901 1.00 0.00 H new ATOM 0 HB3 SER A 36 -0.955 -3.970 7.009 1.00 0.00 H new ATOM 0 HG SER A 36 1.063 -1.992 6.971 1.00 0.00 H new ATOM 463 N MET A 37 -1.334 -4.332 3.848 1.00 0.00 N ATOM 464 CA MET A 37 -2.449 -4.882 3.096 1.00 0.00 C ATOM 465 C MET A 37 -2.036 -5.207 1.660 1.00 0.00 C ATOM 466 O MET A 37 -2.677 -6.019 0.994 1.00 0.00 O ATOM 467 CB MET A 37 -3.602 -3.876 3.081 1.00 0.00 C ATOM 468 CG MET A 37 -4.064 -3.552 4.503 1.00 0.00 C ATOM 469 SD MET A 37 -4.770 -5.005 5.263 1.00 0.00 S ATOM 470 CE MET A 37 -4.978 -4.411 6.933 1.00 0.00 C ATOM 0 H MET A 37 -1.192 -3.329 3.728 1.00 0.00 H new ATOM 0 HA MET A 37 -2.767 -5.805 3.580 1.00 0.00 H new ATOM 0 HB2 MET A 37 -3.285 -2.961 2.580 1.00 0.00 H new ATOM 0 HB3 MET A 37 -4.436 -4.281 2.507 1.00 0.00 H new ATOM 0 HG2 MET A 37 -3.221 -3.195 5.095 1.00 0.00 H new ATOM 0 HG3 MET A 37 -4.801 -2.749 4.481 1.00 0.00 H new ATOM 0 HE1 MET A 37 -5.412 -5.199 7.548 1.00 0.00 H new ATOM 0 HE2 MET A 37 -4.009 -4.125 7.341 1.00 0.00 H new ATOM 0 HE3 MET A 37 -5.641 -3.546 6.931 1.00 0.00 H new ATOM 478 N VAL A 38 -0.967 -4.556 1.223 1.00 0.00 N ATOM 479 CA VAL A 38 -0.579 -4.608 -0.176 1.00 0.00 C ATOM 480 C VAL A 38 0.378 -5.782 -0.392 1.00 0.00 C ATOM 481 O VAL A 38 0.886 -5.979 -1.494 1.00 0.00 O ATOM 482 CB VAL A 38 0.016 -3.265 -0.604 1.00 0.00 C ATOM 483 CG1 VAL A 38 0.652 -3.365 -1.992 1.00 0.00 C ATOM 484 CG2 VAL A 38 -1.040 -2.158 -0.562 1.00 0.00 C ATOM 0 H VAL A 38 -0.358 -3.990 1.814 1.00 0.00 H new ATOM 0 HA VAL A 38 -1.450 -4.779 -0.808 1.00 0.00 H new ATOM 0 HB VAL A 38 0.801 -3.005 0.106 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.067 -2.397 -2.272 1.00 0.00 H new ATOM 0 HG12 VAL A 38 1.447 -4.110 -1.975 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -0.105 -3.659 -2.719 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -0.590 -1.214 -0.871 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -1.857 -2.409 -1.238 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -1.426 -2.061 0.453 1.00 0.00 H new ATOM 494 N GLU A 39 0.595 -6.531 0.679 1.00 0.00 N ATOM 495 CA GLU A 39 1.252 -7.822 0.568 1.00 0.00 C ATOM 496 C GLU A 39 0.557 -8.684 -0.487 1.00 0.00 C ATOM 497 O GLU A 39 1.214 -9.274 -1.344 1.00 0.00 O ATOM 498 CB GLU A 39 1.291 -8.536 1.920 1.00 0.00 C ATOM 499 CG GLU A 39 2.253 -9.726 1.886 1.00 0.00 C ATOM 500 CD GLU A 39 3.666 -9.278 1.510 1.00 0.00 C ATOM 501 OE1 GLU A 39 4.329 -9.937 0.695 1.00 0.00 O ATOM 502 OE2 GLU A 39 4.071 -8.203 2.096 1.00 0.00 O ATOM 0 H GLU A 39 0.328 -6.269 1.628 1.00 0.00 H new ATOM 0 HA GLU A 39 2.282 -7.656 0.252 1.00 0.00 H new ATOM 0 HB2 GLU A 39 1.601 -7.836 2.696 1.00 0.00 H new ATOM 0 HB3 GLU A 39 0.291 -8.880 2.182 1.00 0.00 H new ATOM 0 HG2 GLU A 39 2.269 -10.213 2.861 1.00 0.00 H new ATOM 0 HG3 GLU A 39 1.898 -10.464 1.167 1.00 0.00 H new ATOM 508 N ARG A 40 -0.764 -8.728 -0.391 1.00 0.00 N ATOM 509 CA ARG A 40 -1.566 -9.383 -1.411 1.00 0.00 C ATOM 510 C ARG A 40 -1.622 -8.523 -2.675 1.00 0.00 C ATOM 511 O ARG A 40 -1.483 -9.036 -3.785 1.00 0.00 O ATOM 512 CB ARG A 40 -2.990 -9.638 -0.912 1.00 0.00 C ATOM 513 CG ARG A 40 -3.930 -9.956 -2.075 1.00 0.00 C ATOM 514 CD ARG A 40 -5.303 -10.401 -1.566 1.00 0.00 C ATOM 515 NE ARG A 40 -5.219 -11.773 -1.018 1.00 0.00 N ATOM 516 CZ ARG A 40 -6.268 -12.446 -0.501 1.00 0.00 C ATOM 517 NH1 ARG A 40 -7.478 -11.858 -0.401 1.00 0.00 N ATOM 518 NH2 ARG A 40 -6.092 -13.690 -0.093 1.00 0.00 N ATOM 0 H ARG A 40 -1.299 -8.321 0.377 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.096 -10.340 -1.639 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -2.988 -10.467 -0.204 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.353 -8.762 -0.375 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.041 -9.076 -2.708 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.496 -10.741 -2.694 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -5.655 -9.714 -0.796 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.029 -10.369 -2.378 1.00 0.00 H new ATOM 0 HE ARG A 40 -4.312 -12.239 -1.032 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -7.606 -10.897 -0.718 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.265 -12.375 -0.009 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -5.174 -14.127 -0.171 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -6.874 -14.213 0.300 1.00 0.00 H new ATOM 528 N CYS A 41 -1.827 -7.231 -2.466 1.00 0.00 N ATOM 529 CA CYS A 41 -2.141 -6.336 -3.565 1.00 0.00 C ATOM 530 C CYS A 41 -0.841 -6.004 -4.301 1.00 0.00 C ATOM 531 O CYS A 41 -0.835 -5.191 -5.224 1.00 0.00 O ATOM 532 CB CYS A 41 -2.859 -5.074 -3.081 1.00 0.00 C ATOM 533 SG CYS A 41 -4.024 -4.343 -4.287 1.00 0.00 S ATOM 0 H CYS A 41 -1.782 -6.783 -1.551 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.831 -6.828 -4.250 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -3.405 -5.311 -2.168 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.111 -4.325 -2.820 1.00 0.00 H new ATOM 537 N GLN A 42 0.229 -6.653 -3.866 1.00 0.00 N ATOM 538 CA GLN A 42 1.414 -6.786 -4.697 1.00 0.00 C ATOM 539 C GLN A 42 1.019 -7.146 -6.131 1.00 0.00 C ATOM 540 O GLN A 42 1.703 -6.771 -7.081 1.00 0.00 O ATOM 541 CB GLN A 42 2.379 -7.821 -4.117 1.00 0.00 C ATOM 542 CG GLN A 42 3.570 -8.045 -5.051 1.00 0.00 C ATOM 543 CD GLN A 42 4.672 -8.842 -4.351 1.00 0.00 C ATOM 544 OE1 GLN A 42 5.775 -8.365 -4.135 1.00 0.00 O ATOM 545 NE2 GLN A 42 4.316 -10.076 -4.011 1.00 0.00 N ATOM 0 H GLN A 42 0.300 -7.093 -2.948 1.00 0.00 H new ATOM 0 HA GLN A 42 1.931 -5.827 -4.713 1.00 0.00 H new ATOM 0 HB2 GLN A 42 2.735 -7.486 -3.143 1.00 0.00 H new ATOM 0 HB3 GLN A 42 1.855 -8.763 -3.958 1.00 0.00 H new ATOM 0 HG2 GLN A 42 3.242 -8.578 -5.944 1.00 0.00 H new ATOM 0 HG3 GLN A 42 3.964 -7.084 -5.380 1.00 0.00 H new ATOM 0 HE21 GLN A 42 3.376 -10.412 -4.222 1.00 0.00 H new ATOM 0 HE22 GLN A 42 4.982 -10.687 -3.539 1.00 0.00 H new ATOM 552 N ASN A 43 -0.085 -7.872 -6.241 1.00 0.00 N ATOM 553 CA ASN A 43 -0.634 -8.204 -7.545 1.00 0.00 C ATOM 554 C ASN A 43 -0.579 -6.969 -8.446 1.00 0.00 C ATOM 555 O ASN A 43 -0.226 -7.069 -9.621 1.00 0.00 O ATOM 556 CB ASN A 43 -2.095 -8.641 -7.431 1.00 0.00 C ATOM 557 CG ASN A 43 -2.205 -10.163 -7.306 1.00 0.00 C ATOM 558 OD1 ASN A 43 -2.358 -10.882 -8.279 1.00 0.00 O ATOM 559 ND2 ASN A 43 -2.117 -10.610 -6.057 1.00 0.00 N ATOM 0 H ASN A 43 -0.613 -8.239 -5.449 1.00 0.00 H new ATOM 0 HA ASN A 43 -0.044 -9.020 -7.962 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.553 -8.167 -6.563 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.649 -8.304 -8.307 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -2.177 -11.611 -5.868 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -1.989 -9.952 -5.288 1.00 0.00 H new ATOM 564 N GLN A 44 -0.933 -5.834 -7.863 1.00 0.00 N ATOM 565 CA GLN A 44 -0.805 -4.563 -8.557 1.00 0.00 C ATOM 566 C GLN A 44 0.544 -3.917 -8.237 1.00 0.00 C ATOM 567 O GLN A 44 1.362 -3.704 -9.131 1.00 0.00 O ATOM 568 CB GLN A 44 -1.961 -3.626 -8.202 1.00 0.00 C ATOM 569 CG GLN A 44 -1.939 -2.373 -9.079 1.00 0.00 C ATOM 570 CD GLN A 44 -2.553 -2.654 -10.452 1.00 0.00 C ATOM 571 OE1 GLN A 44 -2.889 -3.775 -10.793 1.00 0.00 O ATOM 572 NE2 GLN A 44 -2.678 -1.575 -11.220 1.00 0.00 N ATOM 0 H GLN A 44 -1.309 -5.767 -6.917 1.00 0.00 H new ATOM 0 HA GLN A 44 -0.850 -4.751 -9.630 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.909 -4.148 -8.330 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -1.894 -3.341 -7.152 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -2.490 -1.571 -8.588 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -0.912 -2.027 -9.200 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -2.377 -0.664 -10.873 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -3.075 -1.658 -12.156 1.00 0.00 H new ATOM 579 N GLU A 45 0.735 -3.623 -6.960 1.00 0.00 N ATOM 580 CA GLU A 45 1.822 -2.752 -6.546 1.00 0.00 C ATOM 581 C GLU A 45 3.160 -3.488 -6.648 1.00 0.00 C ATOM 582 O GLU A 45 3.226 -4.696 -6.424 1.00 0.00 O ATOM 583 CB GLU A 45 1.593 -2.224 -5.128 1.00 0.00 C ATOM 584 CG GLU A 45 2.656 -1.190 -4.750 1.00 0.00 C ATOM 585 CD GLU A 45 2.679 -0.036 -5.754 1.00 0.00 C ATOM 586 OE1 GLU A 45 1.900 0.920 -5.620 1.00 0.00 O ATOM 587 OE2 GLU A 45 3.547 -0.155 -6.702 1.00 0.00 O ATOM 0 H GLU A 45 0.155 -3.973 -6.197 1.00 0.00 H new ATOM 0 HA GLU A 45 1.849 -1.894 -7.217 1.00 0.00 H new ATOM 0 HB2 GLU A 45 0.602 -1.774 -5.059 1.00 0.00 H new ATOM 0 HB3 GLU A 45 1.617 -3.052 -4.419 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.454 -0.804 -3.751 1.00 0.00 H new ATOM 0 HG3 GLU A 45 3.636 -1.666 -4.715 1.00 0.00 H new ATOM 593 N PHE A 46 4.192 -2.729 -6.986 1.00 0.00 N ATOM 594 CA PHE A 46 5.547 -3.252 -6.951 1.00 0.00 C ATOM 595 C PHE A 46 6.061 -3.351 -5.513 1.00 0.00 C ATOM 596 O PHE A 46 6.984 -2.635 -5.130 1.00 0.00 O ATOM 597 CB PHE A 46 6.425 -2.268 -7.727 1.00 0.00 C ATOM 598 CG PHE A 46 7.888 -2.701 -7.847 1.00 0.00 C ATOM 599 CD1 PHE A 46 8.200 -3.885 -8.438 1.00 0.00 C ATOM 600 CD2 PHE A 46 8.876 -1.900 -7.365 1.00 0.00 C ATOM 601 CE1 PHE A 46 9.558 -4.287 -8.549 1.00 0.00 C ATOM 602 CE2 PHE A 46 10.233 -2.301 -7.476 1.00 0.00 C ATOM 603 CZ PHE A 46 10.545 -3.486 -8.066 1.00 0.00 C ATOM 0 H PHE A 46 4.117 -1.757 -7.285 1.00 0.00 H new ATOM 0 HA PHE A 46 5.571 -4.251 -7.386 1.00 0.00 H new ATOM 0 HB2 PHE A 46 6.012 -2.139 -8.727 1.00 0.00 H new ATOM 0 HB3 PHE A 46 6.384 -1.295 -7.237 1.00 0.00 H new ATOM 0 HD1 PHE A 46 7.416 -4.520 -8.823 1.00 0.00 H new ATOM 0 HD2 PHE A 46 8.628 -0.959 -6.898 1.00 0.00 H new ATOM 0 HE1 PHE A 46 9.806 -5.228 -9.017 1.00 0.00 H new ATOM 0 HE2 PHE A 46 11.017 -1.665 -7.092 1.00 0.00 H new ATOM 0 HZ PHE A 46 11.578 -3.791 -8.151 1.00 0.00 H new ATOM 612 N GLU A 47 5.440 -4.245 -4.758 1.00 0.00 N ATOM 613 CA GLU A 47 5.803 -4.427 -3.363 1.00 0.00 C ATOM 614 C GLU A 47 7.235 -4.955 -3.252 1.00 0.00 C ATOM 615 O GLU A 47 8.030 -4.443 -2.465 1.00 0.00 O ATOM 616 CB GLU A 47 4.817 -5.360 -2.657 1.00 0.00 C ATOM 617 CG GLU A 47 5.172 -5.513 -1.176 1.00 0.00 C ATOM 618 CD GLU A 47 5.149 -4.159 -0.464 1.00 0.00 C ATOM 619 OE1 GLU A 47 4.149 -3.432 -0.547 1.00 0.00 O ATOM 620 OE2 GLU A 47 6.220 -3.872 0.196 1.00 0.00 O ATOM 0 H GLU A 47 4.688 -4.851 -5.086 1.00 0.00 H new ATOM 0 HA GLU A 47 5.755 -3.458 -2.865 1.00 0.00 H new ATOM 0 HB2 GLU A 47 3.805 -4.966 -2.753 1.00 0.00 H new ATOM 0 HB3 GLU A 47 4.826 -6.337 -3.140 1.00 0.00 H new ATOM 0 HG2 GLU A 47 4.466 -6.192 -0.697 1.00 0.00 H new ATOM 0 HG3 GLU A 47 6.161 -5.962 -1.080 1.00 0.00 H new