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= -0.12 X(o=-0.12,f=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.061 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 14 GLN : amide:sc= 0.443 K(o=0.44,f=-4.4) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.145 X(o=-0.14,f=-0.15) USER MOD Single : A 17 HIS : no HE2:sc= -0.561 X(o=-0.56,f=-0.33) USER MOD Single : A 18 LYS NZ :NH3+ 144:sc= -0.382 (180deg=-1.64) USER MOD Single : A 19 ASN : amide:sc= 0.0574 K(o=0.057,f=-1.3) USER MOD Single : A 24 ASN : amide:sc=-0.000162 X(o=-0.00016,f=0.14) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -104:sc= -0.702 (180deg=-2.47!) USER MOD Single : A 35 THR OG1 : rot -123:sc= -0.929 USER MOD Single : A 36 SER OG : rot 102:sc= 0.937 USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= 0.427 K(o=0.43,f=-0.96) USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 GLN : amide:sc= 0.332 K(o=0.33,f=-0.5!) USER MOD ----------------------------------------------------------------- ATOM 40 N CYS A 4 -7.464 -7.087 -6.512 1.00 0.00 N ATOM 41 CA CYS A 4 -7.083 -7.619 -5.214 1.00 0.00 C ATOM 42 C CYS A 4 -7.451 -6.589 -4.146 1.00 0.00 C ATOM 43 O CYS A 4 -8.036 -6.934 -3.120 1.00 0.00 O ATOM 44 CB CYS A 4 -5.599 -7.987 -5.166 1.00 0.00 C ATOM 45 SG CYS A 4 -4.501 -6.867 -6.110 1.00 0.00 S ATOM 0 HA CYS A 4 -7.625 -8.546 -5.025 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.275 -7.999 -4.125 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -5.478 -9.000 -5.549 1.00 0.00 H new ATOM 49 N ASP A 5 -7.095 -5.343 -4.422 1.00 0.00 N ATOM 50 CA ASP A 5 -7.418 -4.253 -3.517 1.00 0.00 C ATOM 51 C ASP A 5 -7.400 -2.933 -4.290 1.00 0.00 C ATOM 52 O ASP A 5 -8.321 -2.126 -4.171 1.00 0.00 O ATOM 53 CB ASP A 5 -6.394 -4.154 -2.386 1.00 0.00 C ATOM 54 CG ASP A 5 -6.653 -5.078 -1.195 1.00 0.00 C ATOM 55 OD1 ASP A 5 -7.803 -5.270 -0.773 1.00 0.00 O ATOM 56 OD2 ASP A 5 -5.600 -5.624 -0.688 1.00 0.00 O ATOM 0 H ASP A 5 -6.586 -5.064 -5.260 1.00 0.00 H new ATOM 0 HA ASP A 5 -8.404 -4.447 -3.094 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.406 -4.376 -2.790 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.368 -3.125 -2.029 1.00 0.00 H new ATOM 61 N ILE A 6 -6.341 -2.753 -5.066 1.00 0.00 N ATOM 62 CA ILE A 6 -5.217 -1.946 -4.622 1.00 0.00 C ATOM 63 C ILE A 6 -5.717 -0.865 -3.661 1.00 0.00 C ATOM 64 O ILE A 6 -5.199 -0.725 -2.554 1.00 0.00 O ATOM 65 CB ILE A 6 -4.447 -1.393 -5.823 1.00 0.00 C ATOM 66 CG1 ILE A 6 -3.277 -0.517 -5.367 1.00 0.00 C ATOM 67 CG2 ILE A 6 -5.382 -0.649 -6.778 1.00 0.00 C ATOM 68 CD1 ILE A 6 -2.279 -1.324 -4.536 1.00 0.00 C ATOM 0 H ILE A 6 -6.238 -3.152 -5.999 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.504 -2.558 -4.070 1.00 0.00 H new ATOM 0 HB ILE A 6 -4.025 -2.233 -6.375 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.774 -0.095 -6.237 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -3.653 0.320 -4.779 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.810 -0.266 -7.623 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -6.151 -1.332 -7.140 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.853 0.182 -6.252 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.458 -0.678 -4.225 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.780 -1.725 -3.654 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.887 -2.146 -5.135 1.00 0.00 H new ATOM 78 N GLY A 7 -6.718 -0.130 -4.119 1.00 0.00 N ATOM 79 CA GLY A 7 -7.098 1.110 -3.463 1.00 0.00 C ATOM 80 C GLY A 7 -8.083 0.848 -2.323 1.00 0.00 C ATOM 81 O GLY A 7 -9.132 1.486 -2.244 1.00 0.00 O ATOM 0 H GLY A 7 -7.279 -0.369 -4.937 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.209 1.607 -3.073 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.549 1.786 -4.189 1.00 0.00 H new ATOM 85 N ASN A 8 -7.712 -0.092 -1.466 1.00 0.00 N ATOM 86 CA ASN A 8 -8.550 -0.447 -0.334 1.00 0.00 C ATOM 87 C ASN A 8 -8.031 0.259 0.920 1.00 0.00 C ATOM 88 O ASN A 8 -8.767 0.998 1.572 1.00 0.00 O ATOM 89 CB ASN A 8 -8.519 -1.955 -0.075 1.00 0.00 C ATOM 90 CG ASN A 8 -9.437 -2.331 1.089 1.00 0.00 C ATOM 91 OD1 ASN A 8 -10.632 -2.515 0.936 1.00 0.00 O ATOM 92 ND2 ASN A 8 -8.812 -2.433 2.258 1.00 0.00 N ATOM 0 H ASN A 8 -6.841 -0.619 -1.533 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.571 -0.142 -0.563 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.829 -2.488 -0.974 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.499 -2.269 0.146 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -9.337 -2.679 3.097 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.808 -2.265 2.316 1.00 0.00 H new ATOM 97 N ILE A 9 -6.766 0.006 1.221 1.00 0.00 N ATOM 98 CA ILE A 9 -6.176 0.503 2.452 1.00 0.00 C ATOM 99 C ILE A 9 -5.623 1.911 2.216 1.00 0.00 C ATOM 100 O ILE A 9 -5.682 2.760 3.103 1.00 0.00 O ATOM 101 CB ILE A 9 -5.134 -0.484 2.985 1.00 0.00 C ATOM 102 CG1 ILE A 9 -4.879 -0.261 4.477 1.00 0.00 C ATOM 103 CG2 ILE A 9 -3.844 -0.415 2.166 1.00 0.00 C ATOM 104 CD1 ILE A 9 -6.077 -0.718 5.312 1.00 0.00 C ATOM 0 H ILE A 9 -6.133 -0.537 0.633 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.934 0.583 3.231 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.532 -1.493 2.874 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.988 -0.809 4.783 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.684 0.795 4.662 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.121 -1.126 2.566 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.059 -0.662 1.126 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -3.431 0.592 2.221 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.870 -0.549 6.369 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -6.961 -0.151 5.020 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.254 -1.780 5.143 1.00 0.00 H new ATOM 114 N THR A 10 -5.100 2.112 1.016 1.00 0.00 N ATOM 115 CA THR A 10 -4.333 3.312 0.727 1.00 0.00 C ATOM 116 C THR A 10 -5.259 4.523 0.614 1.00 0.00 C ATOM 117 O THR A 10 -4.896 5.627 1.016 1.00 0.00 O ATOM 118 CB THR A 10 -3.513 3.054 -0.539 1.00 0.00 C ATOM 119 OG1 THR A 10 -4.444 2.466 -1.443 1.00 0.00 O ATOM 120 CG2 THR A 10 -2.451 1.970 -0.339 1.00 0.00 C ATOM 0 H THR A 10 -5.192 1.465 0.233 1.00 0.00 H new ATOM 0 HA THR A 10 -3.643 3.545 1.538 1.00 0.00 H new ATOM 0 HB THR A 10 -3.031 3.980 -0.853 1.00 0.00 H new ATOM 0 HG1 THR A 10 -3.996 2.268 -2.292 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.898 1.827 -1.267 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.763 2.276 0.449 1.00 0.00 H new ATOM 0 HG23 THR A 10 -2.934 1.035 -0.056 1.00 0.00 H new ATOM 128 N SER A 11 -6.440 4.276 0.066 1.00 0.00 N ATOM 129 CA SER A 11 -7.306 5.360 -0.367 1.00 0.00 C ATOM 130 C SER A 11 -7.489 6.369 0.768 1.00 0.00 C ATOM 131 O SER A 11 -7.473 7.578 0.539 1.00 0.00 O ATOM 132 CB SER A 11 -8.664 4.829 -0.829 1.00 0.00 C ATOM 133 OG SER A 11 -9.523 5.875 -1.274 1.00 0.00 O ATOM 0 H SER A 11 -6.818 3.341 -0.088 1.00 0.00 H new ATOM 0 HA SER A 11 -6.833 5.857 -1.214 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.517 4.112 -1.637 1.00 0.00 H new ATOM 0 HB3 SER A 11 -9.141 4.292 -0.009 1.00 0.00 H new ATOM 0 HG SER A 11 -10.379 5.495 -1.562 1.00 0.00 H new ATOM 138 N GLN A 12 -7.659 5.836 1.970 1.00 0.00 N ATOM 139 CA GLN A 12 -7.888 6.674 3.135 1.00 0.00 C ATOM 140 C GLN A 12 -6.606 7.416 3.516 1.00 0.00 C ATOM 141 O GLN A 12 -6.637 8.615 3.789 1.00 0.00 O ATOM 142 CB GLN A 12 -8.412 5.845 4.310 1.00 0.00 C ATOM 143 CG GLN A 12 -8.898 6.750 5.444 1.00 0.00 C ATOM 144 CD GLN A 12 -9.650 5.944 6.505 1.00 0.00 C ATOM 145 OE1 GLN A 12 -9.565 4.729 6.574 1.00 0.00 O ATOM 146 NE2 GLN A 12 -10.388 6.685 7.326 1.00 0.00 N ATOM 0 H GLN A 12 -7.643 4.834 2.162 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.650 7.412 2.884 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -9.229 5.206 3.974 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.624 5.188 4.677 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -8.047 7.255 5.901 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -9.550 7.525 5.041 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -10.415 7.698 7.213 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.927 6.240 8.069 1.00 0.00 H new ATOM 153 N CYS A 13 -5.509 6.672 3.522 1.00 0.00 N ATOM 154 CA CYS A 13 -4.252 7.197 4.027 1.00 0.00 C ATOM 155 C CYS A 13 -3.769 8.290 3.071 1.00 0.00 C ATOM 156 O CYS A 13 -3.140 9.258 3.495 1.00 0.00 O ATOM 157 CB CYS A 13 -3.208 6.094 4.206 1.00 0.00 C ATOM 158 SG CYS A 13 -3.509 4.975 5.621 1.00 0.00 S ATOM 0 H CYS A 13 -5.465 5.710 3.185 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.406 7.624 5.018 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.168 5.500 3.293 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.229 6.557 4.329 1.00 0.00 H new ATOM 162 N GLN A 14 -4.082 8.098 1.797 1.00 0.00 N ATOM 163 CA GLN A 14 -3.635 9.022 0.769 1.00 0.00 C ATOM 164 C GLN A 14 -4.197 10.421 1.032 1.00 0.00 C ATOM 165 O GLN A 14 -3.516 11.421 0.807 1.00 0.00 O ATOM 166 CB GLN A 14 -4.029 8.526 -0.623 1.00 0.00 C ATOM 167 CG GLN A 14 -3.194 7.310 -1.028 1.00 0.00 C ATOM 168 CD GLN A 14 -1.782 7.728 -1.447 1.00 0.00 C ATOM 169 OE1 GLN A 14 -1.442 8.898 -1.490 1.00 0.00 O ATOM 170 NE2 GLN A 14 -0.985 6.709 -1.753 1.00 0.00 N ATOM 0 H GLN A 14 -4.640 7.316 1.454 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.547 9.076 0.805 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.087 8.265 -0.634 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.890 9.326 -1.351 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -3.137 6.610 -0.195 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.682 6.788 -1.851 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.335 5.753 -1.695 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.024 6.884 -2.046 1.00 0.00 H new ATOM 177 N MET A 15 -5.434 10.447 1.505 1.00 0.00 N ATOM 178 CA MET A 15 -6.070 11.703 1.870 1.00 0.00 C ATOM 179 C MET A 15 -5.621 12.160 3.260 1.00 0.00 C ATOM 180 O MET A 15 -5.457 13.356 3.500 1.00 0.00 O ATOM 181 CB MET A 15 -7.589 11.529 1.856 1.00 0.00 C ATOM 182 CG MET A 15 -8.083 11.142 0.459 1.00 0.00 C ATOM 183 SD MET A 15 -7.913 12.526 -0.654 1.00 0.00 S ATOM 184 CE MET A 15 -8.643 11.830 -2.126 1.00 0.00 C ATOM 0 H MET A 15 -6.013 9.619 1.644 1.00 0.00 H new ATOM 0 HA MET A 15 -5.776 12.462 1.145 1.00 0.00 H new ATOM 0 HB2 MET A 15 -7.877 10.761 2.574 1.00 0.00 H new ATOM 0 HB3 MET A 15 -8.068 12.456 2.171 1.00 0.00 H new ATOM 0 HG2 MET A 15 -7.512 10.292 0.085 1.00 0.00 H new ATOM 0 HG3 MET A 15 -9.126 10.829 0.507 1.00 0.00 H new ATOM 0 HE1 MET A 15 -8.619 12.568 -2.928 1.00 0.00 H new ATOM 0 HE2 MET A 15 -8.081 10.947 -2.428 1.00 0.00 H new ATOM 0 HE3 MET A 15 -9.676 11.550 -1.922 1.00 0.00 H new ATOM 192 N GLN A 16 -5.435 11.185 4.138 1.00 0.00 N ATOM 193 CA GLN A 16 -5.216 11.477 5.544 1.00 0.00 C ATOM 194 C GLN A 16 -3.917 12.265 5.726 1.00 0.00 C ATOM 195 O GLN A 16 -3.911 13.323 6.355 1.00 0.00 O ATOM 196 CB GLN A 16 -5.197 10.192 6.374 1.00 0.00 C ATOM 197 CG GLN A 16 -5.251 10.504 7.870 1.00 0.00 C ATOM 198 CD GLN A 16 -6.633 11.028 8.271 1.00 0.00 C ATOM 199 OE1 GLN A 16 -6.842 12.212 8.471 1.00 0.00 O ATOM 200 NE2 GLN A 16 -7.560 10.079 8.378 1.00 0.00 N ATOM 0 H GLN A 16 -5.432 10.193 3.903 1.00 0.00 H new ATOM 0 HA GLN A 16 -6.044 12.090 5.901 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -6.045 9.565 6.099 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.294 9.624 6.150 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.019 9.605 8.441 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.491 11.245 8.118 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -7.316 9.105 8.196 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -8.514 10.325 8.642 1.00 0.00 H new ATOM 207 N HIS A 17 -2.847 11.722 5.163 1.00 0.00 N ATOM 208 CA HIS A 17 -1.514 12.223 5.450 1.00 0.00 C ATOM 209 C HIS A 17 -0.603 11.973 4.247 1.00 0.00 C ATOM 210 O HIS A 17 0.358 11.211 4.340 1.00 0.00 O ATOM 211 CB HIS A 17 -0.970 11.613 6.743 1.00 0.00 C ATOM 212 CG HIS A 17 -1.309 10.152 6.923 1.00 0.00 C ATOM 213 ND1 HIS A 17 -1.674 9.612 8.143 1.00 0.00 N ATOM 214 CD2 HIS A 17 -1.334 9.126 6.024 1.00 0.00 C ATOM 215 CE1 HIS A 17 -1.906 8.318 7.975 1.00 0.00 C ATOM 216 NE2 HIS A 17 -1.694 8.019 6.661 1.00 0.00 N ATOM 0 H HIS A 17 -2.877 10.940 4.509 1.00 0.00 H new ATOM 0 HA HIS A 17 -1.554 13.300 5.615 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.114 11.729 6.759 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -1.363 12.174 7.591 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -1.751 10.123 9.022 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -1.100 9.202 4.972 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -2.210 7.622 8.743 1.00 0.00 H new ATOM 223 N LYS A 18 -0.937 12.630 3.146 1.00 0.00 N ATOM 224 CA LYS A 18 -0.342 12.290 1.864 1.00 0.00 C ATOM 225 C LYS A 18 -0.778 13.318 0.817 1.00 0.00 C ATOM 226 O LYS A 18 -1.460 12.975 -0.147 1.00 0.00 O ATOM 227 CB LYS A 18 -0.674 10.846 1.483 1.00 0.00 C ATOM 228 CG LYS A 18 0.592 9.989 1.428 1.00 0.00 C ATOM 229 CD LYS A 18 1.366 10.236 0.133 1.00 0.00 C ATOM 230 CE LYS A 18 2.169 8.998 -0.272 1.00 0.00 C ATOM 231 NZ LYS A 18 3.073 8.586 0.825 1.00 0.00 N ATOM 0 H LYS A 18 -1.611 13.395 3.115 1.00 0.00 H new ATOM 0 HA LYS A 18 0.745 12.336 1.925 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.371 10.426 2.208 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.173 10.827 0.514 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.227 10.217 2.284 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.325 8.935 1.501 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.672 10.500 -0.665 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.039 11.083 0.264 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.490 8.181 -0.518 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.750 9.211 -1.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.134 7.548 0.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.020 8.985 0.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.701 8.935 1.731 1.00 0.00 H new ATOM 240 N ASN A 19 -0.366 14.557 1.043 1.00 0.00 N ATOM 241 CA ASN A 19 -0.774 15.650 0.176 1.00 0.00 C ATOM 242 C ASN A 19 -0.286 15.376 -1.247 1.00 0.00 C ATOM 243 O ASN A 19 -0.852 15.891 -2.211 1.00 0.00 O ATOM 244 CB ASN A 19 -0.163 16.975 0.638 1.00 0.00 C ATOM 245 CG ASN A 19 1.362 16.873 0.731 1.00 0.00 C ATOM 246 OD1 ASN A 19 1.915 16.303 1.656 1.00 0.00 O ATOM 247 ND2 ASN A 19 2.004 17.457 -0.275 1.00 0.00 N ATOM 0 H ASN A 19 0.245 14.828 1.813 1.00 0.00 H new ATOM 0 HA ASN A 19 -1.861 15.721 0.211 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.436 17.768 -0.058 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -0.573 17.249 1.610 1.00 0.00 H new ATOM 0 HD21 ASN A 19 3.024 17.445 -0.305 1.00 0.00 H new ATOM 0 HD22 ASN A 19 1.477 17.917 -1.018 1.00 0.00 H new ATOM 252 N CYS A 20 0.757 14.564 -1.336 1.00 0.00 N ATOM 253 CA CYS A 20 1.274 14.147 -2.628 1.00 0.00 C ATOM 254 C CYS A 20 0.192 13.327 -3.336 1.00 0.00 C ATOM 255 O CYS A 20 0.014 13.444 -4.547 1.00 0.00 O ATOM 256 CB CYS A 20 2.582 13.365 -2.489 1.00 0.00 C ATOM 257 SG CYS A 20 3.372 12.905 -4.074 1.00 0.00 S ATOM 0 H CYS A 20 1.258 14.183 -0.533 1.00 0.00 H new ATOM 0 HA CYS A 20 1.514 15.025 -3.227 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.286 13.961 -1.908 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.387 12.457 -1.919 1.00 0.00 H new ATOM 261 N GLU A 21 -0.500 12.517 -2.550 1.00 0.00 N ATOM 262 CA GLU A 21 -1.627 11.758 -3.064 1.00 0.00 C ATOM 263 C GLU A 21 -1.186 10.883 -4.239 1.00 0.00 C ATOM 264 O GLU A 21 -1.711 11.011 -5.345 1.00 0.00 O ATOM 265 CB GLU A 21 -2.773 12.686 -3.472 1.00 0.00 C ATOM 266 CG GLU A 21 -4.095 11.921 -3.557 1.00 0.00 C ATOM 267 CD GLU A 21 -5.217 12.822 -4.077 1.00 0.00 C ATOM 268 OE1 GLU A 21 -5.052 14.049 -4.134 1.00 0.00 O ATOM 269 OE2 GLU A 21 -6.293 12.204 -4.430 1.00 0.00 O ATOM 0 H GLU A 21 -0.302 12.369 -1.560 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.994 11.108 -2.270 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.864 13.497 -2.749 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.550 13.142 -4.437 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.980 11.061 -4.216 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.360 11.535 -2.573 1.00 0.00 H new ATOM 275 N ASP A 22 -0.227 10.012 -3.961 1.00 0.00 N ATOM 276 CA ASP A 22 0.320 9.146 -4.990 1.00 0.00 C ATOM 277 C ASP A 22 0.853 7.866 -4.343 1.00 0.00 C ATOM 278 O ASP A 22 1.149 7.846 -3.150 1.00 0.00 O ATOM 279 CB ASP A 22 1.480 9.824 -5.722 1.00 0.00 C ATOM 280 CG ASP A 22 1.073 10.946 -6.679 1.00 0.00 C ATOM 281 OD1 ASP A 22 1.597 12.068 -6.608 1.00 0.00 O ATOM 282 OD2 ASP A 22 0.164 10.628 -7.538 1.00 0.00 O ATOM 0 H ASP A 22 0.185 9.888 -3.036 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.475 8.925 -5.702 1.00 0.00 H new ATOM 0 HB2 ASP A 22 2.169 10.230 -4.982 1.00 0.00 H new ATOM 0 HB3 ASP A 22 2.027 9.067 -6.285 1.00 0.00 H new ATOM 287 N ALA A 23 0.959 6.828 -5.160 1.00 0.00 N ATOM 288 CA ALA A 23 1.357 5.523 -4.663 1.00 0.00 C ATOM 289 C ALA A 23 2.497 4.979 -5.527 1.00 0.00 C ATOM 290 O ALA A 23 2.620 3.768 -5.709 1.00 0.00 O ATOM 291 CB ALA A 23 0.144 4.590 -4.645 1.00 0.00 C ATOM 0 H ALA A 23 0.776 6.865 -6.163 1.00 0.00 H new ATOM 0 HA ALA A 23 1.725 5.599 -3.640 1.00 0.00 H new ATOM 0 HB1 ALA A 23 0.444 3.611 -4.272 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -0.626 5.006 -3.995 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.251 4.488 -5.656 1.00 0.00 H new ATOM 297 N ASN A 24 3.303 5.899 -6.035 1.00 0.00 N ATOM 298 CA ASN A 24 4.338 5.544 -6.991 1.00 0.00 C ATOM 299 C ASN A 24 5.363 6.676 -7.071 1.00 0.00 C ATOM 300 O ASN A 24 5.870 6.984 -8.150 1.00 0.00 O ATOM 301 CB ASN A 24 3.749 5.338 -8.388 1.00 0.00 C ATOM 302 CG ASN A 24 2.823 6.494 -8.768 1.00 0.00 C ATOM 303 OD1 ASN A 24 3.247 7.529 -9.259 1.00 0.00 O ATOM 304 ND2 ASN A 24 1.537 6.264 -8.515 1.00 0.00 N ATOM 0 H ASN A 24 3.260 6.891 -5.802 1.00 0.00 H new ATOM 0 HA ASN A 24 4.804 4.617 -6.656 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.554 5.258 -9.118 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.196 4.399 -8.419 1.00 0.00 H new ATOM 0 HD21 ASN A 24 0.839 6.975 -8.733 1.00 0.00 H new ATOM 0 HD22 ASN A 24 1.249 5.376 -8.103 1.00 0.00 H new ATOM 309 N GLY A 25 5.640 7.264 -5.918 1.00 0.00 N ATOM 310 CA GLY A 25 6.545 8.399 -5.854 1.00 0.00 C ATOM 311 C GLY A 25 6.869 8.760 -4.403 1.00 0.00 C ATOM 312 O GLY A 25 7.990 8.549 -3.942 1.00 0.00 O ATOM 0 H GLY A 25 5.254 6.976 -5.019 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.466 8.165 -6.389 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.095 9.256 -6.354 1.00 0.00 H new ATOM 316 N CYS A 26 5.868 9.301 -3.724 1.00 0.00 N ATOM 317 CA CYS A 26 6.097 9.953 -2.445 1.00 0.00 C ATOM 318 C CYS A 26 5.929 8.912 -1.338 1.00 0.00 C ATOM 319 O CYS A 26 5.281 9.173 -0.327 1.00 0.00 O ATOM 320 CB CYS A 26 5.166 11.151 -2.247 1.00 0.00 C ATOM 321 SG CYS A 26 5.298 12.446 -3.533 1.00 0.00 S ATOM 0 H CYS A 26 4.897 9.301 -4.035 1.00 0.00 H new ATOM 0 HA CYS A 26 7.110 10.354 -2.415 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.137 10.793 -2.217 1.00 0.00 H new ATOM 0 HB3 CYS A 26 5.376 11.600 -1.276 1.00 0.00 H new ATOM 325 N ASP A 27 6.527 7.751 -1.566 1.00 0.00 N ATOM 326 CA ASP A 27 6.101 6.542 -0.881 1.00 0.00 C ATOM 327 C ASP A 27 6.796 6.462 0.481 1.00 0.00 C ATOM 328 O ASP A 27 7.592 5.555 0.722 1.00 0.00 O ATOM 329 CB ASP A 27 6.480 5.294 -1.680 1.00 0.00 C ATOM 330 CG ASP A 27 7.958 5.194 -2.062 1.00 0.00 C ATOM 331 OD1 ASP A 27 8.696 6.190 -2.022 1.00 0.00 O ATOM 332 OD2 ASP A 27 8.351 4.019 -2.419 1.00 0.00 O ATOM 0 H ASP A 27 7.303 7.622 -2.215 1.00 0.00 H new ATOM 0 HA ASP A 27 5.018 6.582 -0.768 1.00 0.00 H new ATOM 0 HB2 ASP A 27 6.210 4.413 -1.098 1.00 0.00 H new ATOM 0 HB3 ASP A 27 5.882 5.269 -2.591 1.00 0.00 H new ATOM 337 N THR A 28 6.467 7.420 1.334 1.00 0.00 N ATOM 338 CA THR A 28 7.073 7.487 2.653 1.00 0.00 C ATOM 339 C THR A 28 6.061 7.077 3.725 1.00 0.00 C ATOM 340 O THR A 28 6.272 6.097 4.440 1.00 0.00 O ATOM 341 CB THR A 28 7.626 8.900 2.849 1.00 0.00 C ATOM 342 OG1 THR A 28 8.767 8.946 1.998 1.00 0.00 O ATOM 343 CG2 THR A 28 8.198 9.116 4.252 1.00 0.00 C ATOM 0 H THR A 28 5.789 8.156 1.138 1.00 0.00 H new ATOM 0 HA THR A 28 7.901 6.783 2.744 1.00 0.00 H new ATOM 0 HB THR A 28 6.836 9.628 2.664 1.00 0.00 H new ATOM 0 HG1 THR A 28 9.187 9.829 2.061 1.00 0.00 H new ATOM 0 HG21 THR A 28 8.577 10.134 4.338 1.00 0.00 H new ATOM 0 HG22 THR A 28 7.414 8.957 4.993 1.00 0.00 H new ATOM 0 HG23 THR A 28 9.011 8.411 4.426 1.00 0.00 H new ATOM 351 N ILE A 29 4.985 7.845 3.803 1.00 0.00 N ATOM 352 CA ILE A 29 4.022 7.678 4.878 1.00 0.00 C ATOM 353 C ILE A 29 3.107 6.494 4.557 1.00 0.00 C ATOM 354 O ILE A 29 2.691 5.765 5.457 1.00 0.00 O ATOM 355 CB ILE A 29 3.270 8.985 5.132 1.00 0.00 C ATOM 356 CG1 ILE A 29 4.054 9.894 6.081 1.00 0.00 C ATOM 357 CG2 ILE A 29 1.853 8.713 5.640 1.00 0.00 C ATOM 358 CD1 ILE A 29 3.882 9.448 7.534 1.00 0.00 C ATOM 0 H ILE A 29 4.758 8.585 3.139 1.00 0.00 H new ATOM 0 HA ILE A 29 4.531 7.444 5.813 1.00 0.00 H new ATOM 0 HB ILE A 29 3.176 9.514 4.184 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.111 9.879 5.815 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.712 10.923 5.970 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.340 9.659 5.813 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.305 8.134 4.897 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.902 8.152 6.573 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.449 10.111 8.188 1.00 0.00 H new ATOM 0 HD12 ILE A 29 2.827 9.488 7.804 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.247 8.427 7.647 1.00 0.00 H new ATOM 368 N ILE A 30 2.822 6.338 3.273 1.00 0.00 N ATOM 369 CA ILE A 30 1.917 5.292 2.829 1.00 0.00 C ATOM 370 C ILE A 30 2.558 3.926 3.089 1.00 0.00 C ATOM 371 O ILE A 30 1.863 2.914 3.156 1.00 0.00 O ATOM 372 CB ILE A 30 1.515 5.514 1.370 1.00 0.00 C ATOM 373 CG1 ILE A 30 0.167 4.857 1.066 1.00 0.00 C ATOM 374 CG2 ILE A 30 2.614 5.036 0.419 1.00 0.00 C ATOM 375 CD1 ILE A 30 -0.992 5.754 1.503 1.00 0.00 C ATOM 0 H ILE A 30 3.202 6.919 2.526 1.00 0.00 H new ATOM 0 HA ILE A 30 0.989 5.324 3.399 1.00 0.00 H new ATOM 0 HB ILE A 30 1.394 6.585 1.209 1.00 0.00 H new ATOM 0 HG12 ILE A 30 0.091 4.653 -0.002 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.102 3.898 1.579 1.00 0.00 H new ATOM 0 HG21 ILE A 30 2.302 5.205 -0.612 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.532 5.590 0.616 1.00 0.00 H new ATOM 0 HG23 ILE A 30 2.792 3.972 0.574 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -1.938 5.263 1.275 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.927 5.936 2.576 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -0.938 6.703 0.970 1.00 0.00 H new ATOM 385 N GLU A 31 3.875 3.944 3.228 1.00 0.00 N ATOM 386 CA GLU A 31 4.636 2.708 3.297 1.00 0.00 C ATOM 387 C GLU A 31 3.985 1.738 4.286 1.00 0.00 C ATOM 388 O GLU A 31 3.751 0.576 3.957 1.00 0.00 O ATOM 389 CB GLU A 31 6.093 2.981 3.677 1.00 0.00 C ATOM 390 CG GLU A 31 6.909 1.687 3.690 1.00 0.00 C ATOM 391 CD GLU A 31 8.374 1.966 4.029 1.00 0.00 C ATOM 392 OE1 GLU A 31 8.804 1.733 5.167 1.00 0.00 O ATOM 393 OE2 GLU A 31 9.076 2.442 3.056 1.00 0.00 O ATOM 0 H GLU A 31 4.435 4.794 3.295 1.00 0.00 H new ATOM 0 HA GLU A 31 4.632 2.247 2.309 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.531 3.684 2.969 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.134 3.451 4.660 1.00 0.00 H new ATOM 0 HG2 GLU A 31 6.489 0.995 4.420 1.00 0.00 H new ATOM 0 HG3 GLU A 31 6.843 1.202 2.716 1.00 0.00 H new ATOM 399 N GLU A 32 3.710 2.251 5.475 1.00 0.00 N ATOM 400 CA GLU A 32 3.208 1.416 6.553 1.00 0.00 C ATOM 401 C GLU A 32 1.728 1.100 6.334 1.00 0.00 C ATOM 402 O GLU A 32 1.246 0.047 6.749 1.00 0.00 O ATOM 403 CB GLU A 32 3.431 2.082 7.912 1.00 0.00 C ATOM 404 CG GLU A 32 2.442 3.227 8.132 1.00 0.00 C ATOM 405 CD GLU A 32 2.824 4.056 9.360 1.00 0.00 C ATOM 406 OE1 GLU A 32 3.506 5.082 9.228 1.00 0.00 O ATOM 407 OE2 GLU A 32 2.386 3.597 10.484 1.00 0.00 O ATOM 0 H GLU A 32 3.825 3.235 5.716 1.00 0.00 H new ATOM 0 HA GLU A 32 3.764 0.479 6.549 1.00 0.00 H new ATOM 0 HB2 GLU A 32 3.319 1.343 8.705 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.451 2.462 7.972 1.00 0.00 H new ATOM 0 HG2 GLU A 32 2.420 3.867 7.250 1.00 0.00 H new ATOM 0 HG3 GLU A 32 1.437 2.824 8.259 1.00 0.00 H new ATOM 413 N CYS A 33 1.047 2.032 5.683 1.00 0.00 N ATOM 414 CA CYS A 33 -0.361 1.850 5.372 1.00 0.00 C ATOM 415 C CYS A 33 -0.474 0.837 4.230 1.00 0.00 C ATOM 416 O CYS A 33 -1.490 0.158 4.097 1.00 0.00 O ATOM 417 CB CYS A 33 -1.040 3.177 5.027 1.00 0.00 C ATOM 418 SG CYS A 33 -2.869 3.143 5.088 1.00 0.00 S ATOM 0 H CYS A 33 1.444 2.915 5.362 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.883 1.467 6.249 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.682 3.942 5.716 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.730 3.478 4.027 1.00 0.00 H new ATOM 422 N LYS A 34 0.584 0.770 3.436 1.00 0.00 N ATOM 423 CA LYS A 34 0.510 0.106 2.145 1.00 0.00 C ATOM 424 C LYS A 34 0.906 -1.363 2.309 1.00 0.00 C ATOM 425 O LYS A 34 0.064 -2.253 2.197 1.00 0.00 O ATOM 426 CB LYS A 34 1.346 0.856 1.107 1.00 0.00 C ATOM 427 CG LYS A 34 1.327 0.132 -0.241 1.00 0.00 C ATOM 428 CD LYS A 34 2.038 0.955 -1.315 1.00 0.00 C ATOM 429 CE LYS A 34 1.079 1.953 -1.968 1.00 0.00 C ATOM 430 NZ LYS A 34 0.202 1.267 -2.942 1.00 0.00 N ATOM 0 H LYS A 34 1.497 1.164 3.661 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.512 0.121 1.767 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.959 1.868 0.986 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.373 0.948 1.460 1.00 0.00 H new ATOM 0 HG2 LYS A 34 1.811 -0.840 -0.143 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.296 -0.054 -0.543 1.00 0.00 H new ATOM 0 HD2 LYS A 34 2.878 1.490 -0.871 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.449 0.290 -2.075 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.473 2.438 -1.203 1.00 0.00 H new ATOM 0 HE3 LYS A 34 1.646 2.737 -2.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 0.527 1.474 -3.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 0.237 0.241 -2.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -0.775 1.603 -2.826 1.00 0.00 H new ATOM 439 N THR A 35 2.188 -1.572 2.571 1.00 0.00 N ATOM 440 CA THR A 35 2.772 -2.896 2.442 1.00 0.00 C ATOM 441 C THR A 35 2.008 -3.902 3.304 1.00 0.00 C ATOM 442 O THR A 35 1.950 -5.086 2.979 1.00 0.00 O ATOM 443 CB THR A 35 4.256 -2.794 2.799 1.00 0.00 C ATOM 444 OG1 THR A 35 4.843 -2.155 1.668 1.00 0.00 O ATOM 445 CG2 THR A 35 4.941 -4.161 2.850 1.00 0.00 C ATOM 0 H THR A 35 2.839 -0.846 2.872 1.00 0.00 H new ATOM 0 HA THR A 35 2.693 -3.266 1.420 1.00 0.00 H new ATOM 0 HB THR A 35 4.363 -2.297 3.763 1.00 0.00 H new ATOM 0 HG1 THR A 35 5.555 -2.722 1.305 1.00 0.00 H new ATOM 0 HG21 THR A 35 5.992 -4.032 3.107 1.00 0.00 H new ATOM 0 HG22 THR A 35 4.457 -4.783 3.603 1.00 0.00 H new ATOM 0 HG23 THR A 35 4.863 -4.644 1.876 1.00 0.00 H new ATOM 453 N SER A 36 1.439 -3.393 4.387 1.00 0.00 N ATOM 454 CA SER A 36 0.682 -4.232 5.301 1.00 0.00 C ATOM 455 C SER A 36 -0.317 -5.086 4.518 1.00 0.00 C ATOM 456 O SER A 36 -0.211 -6.312 4.500 1.00 0.00 O ATOM 457 CB SER A 36 -0.046 -3.389 6.349 1.00 0.00 C ATOM 458 OG SER A 36 0.861 -2.724 7.224 1.00 0.00 O ATOM 0 H SER A 36 1.487 -2.409 4.652 1.00 0.00 H new ATOM 0 HA SER A 36 1.380 -4.886 5.824 1.00 0.00 H new ATOM 0 HB2 SER A 36 -0.673 -2.651 5.849 1.00 0.00 H new ATOM 0 HB3 SER A 36 -0.709 -4.029 6.932 1.00 0.00 H new ATOM 0 HG SER A 36 0.935 -1.782 6.964 1.00 0.00 H new ATOM 463 N MET A 37 -1.266 -4.407 3.891 1.00 0.00 N ATOM 464 CA MET A 37 -2.404 -5.085 3.294 1.00 0.00 C ATOM 465 C MET A 37 -2.172 -5.333 1.802 1.00 0.00 C ATOM 466 O MET A 37 -2.806 -6.203 1.208 1.00 0.00 O ATOM 467 CB MET A 37 -3.662 -4.235 3.482 1.00 0.00 C ATOM 468 CG MET A 37 -4.024 -4.112 4.963 1.00 0.00 C ATOM 469 SD MET A 37 -4.658 -5.667 5.567 1.00 0.00 S ATOM 470 CE MET A 37 -3.439 -6.035 6.818 1.00 0.00 C ATOM 0 H MET A 37 -1.270 -3.393 3.783 1.00 0.00 H new ATOM 0 HA MET A 37 -2.530 -6.048 3.788 1.00 0.00 H new ATOM 0 HB2 MET A 37 -3.501 -3.243 3.060 1.00 0.00 H new ATOM 0 HB3 MET A 37 -4.493 -4.683 2.937 1.00 0.00 H new ATOM 0 HG2 MET A 37 -3.145 -3.820 5.538 1.00 0.00 H new ATOM 0 HG3 MET A 37 -4.769 -3.328 5.100 1.00 0.00 H new ATOM 0 HE1 MET A 37 -3.685 -6.982 7.299 1.00 0.00 H new ATOM 0 HE2 MET A 37 -2.454 -6.108 6.356 1.00 0.00 H new ATOM 0 HE3 MET A 37 -3.432 -5.240 7.564 1.00 0.00 H new ATOM 478 N VAL A 38 -1.262 -4.551 1.239 1.00 0.00 N ATOM 479 CA VAL A 38 -1.011 -4.604 -0.191 1.00 0.00 C ATOM 480 C VAL A 38 0.005 -5.710 -0.485 1.00 0.00 C ATOM 481 O VAL A 38 0.311 -5.983 -1.644 1.00 0.00 O ATOM 482 CB VAL A 38 -0.564 -3.231 -0.696 1.00 0.00 C ATOM 483 CG1 VAL A 38 -0.095 -3.307 -2.150 1.00 0.00 C ATOM 484 CG2 VAL A 38 -1.680 -2.198 -0.534 1.00 0.00 C ATOM 0 H VAL A 38 -0.690 -3.877 1.748 1.00 0.00 H new ATOM 0 HA VAL A 38 -1.925 -4.851 -0.730 1.00 0.00 H new ATOM 0 HB VAL A 38 0.282 -2.910 -0.088 1.00 0.00 H new ATOM 0 HG11 VAL A 38 0.217 -2.317 -2.484 1.00 0.00 H new ATOM 0 HG12 VAL A 38 0.745 -3.997 -2.226 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -0.913 -3.661 -2.778 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -1.336 -1.231 -0.900 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -2.553 -2.513 -1.105 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -1.947 -2.113 0.519 1.00 0.00 H new ATOM 494 N GLU A 39 0.501 -6.314 0.585 1.00 0.00 N ATOM 495 CA GLU A 39 1.302 -7.519 0.460 1.00 0.00 C ATOM 496 C GLU A 39 0.624 -8.512 -0.487 1.00 0.00 C ATOM 497 O GLU A 39 1.260 -9.044 -1.395 1.00 0.00 O ATOM 498 CB GLU A 39 1.556 -8.154 1.828 1.00 0.00 C ATOM 499 CG GLU A 39 2.888 -8.907 1.845 1.00 0.00 C ATOM 500 CD GLU A 39 4.063 -7.938 1.985 1.00 0.00 C ATOM 501 OE1 GLU A 39 4.452 -7.591 3.110 1.00 0.00 O ATOM 502 OE2 GLU A 39 4.579 -7.544 0.870 1.00 0.00 O ATOM 0 H GLU A 39 0.363 -5.991 1.543 1.00 0.00 H new ATOM 0 HA GLU A 39 2.269 -7.246 0.038 1.00 0.00 H new ATOM 0 HB2 GLU A 39 1.562 -7.381 2.596 1.00 0.00 H new ATOM 0 HB3 GLU A 39 0.744 -8.839 2.071 1.00 0.00 H new ATOM 0 HG2 GLU A 39 2.898 -9.618 2.671 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.995 -9.484 0.927 1.00 0.00 H new ATOM 508 N ARG A 40 -0.660 -8.732 -0.243 1.00 0.00 N ATOM 509 CA ARG A 40 -1.407 -9.721 -0.999 1.00 0.00 C ATOM 510 C ARG A 40 -1.761 -9.173 -2.384 1.00 0.00 C ATOM 511 O ARG A 40 -2.065 -9.938 -3.298 1.00 0.00 O ATOM 512 CB ARG A 40 -2.694 -10.116 -0.271 1.00 0.00 C ATOM 513 CG ARG A 40 -3.669 -8.938 -0.202 1.00 0.00 C ATOM 514 CD ARG A 40 -4.861 -9.159 -1.135 1.00 0.00 C ATOM 515 NE ARG A 40 -5.728 -10.233 -0.603 1.00 0.00 N ATOM 516 CZ ARG A 40 -6.932 -10.559 -1.120 1.00 0.00 C ATOM 517 NH1 ARG A 40 -7.434 -9.876 -2.170 1.00 0.00 N ATOM 518 NH2 ARG A 40 -7.610 -11.556 -0.582 1.00 0.00 N ATOM 0 H ARG A 40 -1.202 -8.241 0.469 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.777 -10.604 -1.103 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.165 -10.953 -0.786 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.456 -10.455 0.737 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.022 -8.813 0.822 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.153 -8.018 -0.476 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -5.432 -8.236 -1.234 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -4.509 -9.425 -2.132 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.396 -10.760 0.205 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -6.903 -9.107 -2.579 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.344 -10.129 -2.555 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.223 -12.066 0.212 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.521 -11.816 -0.960 1.00 0.00 H new ATOM 528 N CYS A 41 -1.710 -7.855 -2.494 1.00 0.00 N ATOM 529 CA CYS A 41 -2.096 -7.191 -3.728 1.00 0.00 C ATOM 530 C CYS A 41 -0.827 -6.698 -4.426 1.00 0.00 C ATOM 531 O CYS A 41 -0.879 -5.773 -5.235 1.00 0.00 O ATOM 532 CB CYS A 41 -3.086 -6.053 -3.473 1.00 0.00 C ATOM 533 SG CYS A 41 -3.899 -5.392 -4.974 1.00 0.00 S ATOM 0 H CYS A 41 -1.407 -7.228 -1.749 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.615 -7.897 -4.376 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -3.855 -6.406 -2.786 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.561 -5.239 -2.973 1.00 0.00 H new ATOM 537 N GLN A 42 0.283 -7.337 -4.087 1.00 0.00 N ATOM 538 CA GLN A 42 1.536 -7.077 -4.776 1.00 0.00 C ATOM 539 C GLN A 42 1.338 -7.168 -6.290 1.00 0.00 C ATOM 540 O GLN A 42 2.058 -6.528 -7.053 1.00 0.00 O ATOM 541 CB GLN A 42 2.629 -8.040 -4.307 1.00 0.00 C ATOM 542 CG GLN A 42 4.000 -7.608 -4.829 1.00 0.00 C ATOM 543 CD GLN A 42 5.089 -8.590 -4.389 1.00 0.00 C ATOM 544 OE1 GLN A 42 4.820 -9.688 -3.929 1.00 0.00 O ATOM 545 NE2 GLN A 42 6.327 -8.136 -4.558 1.00 0.00 N ATOM 0 H GLN A 42 0.341 -8.034 -3.345 1.00 0.00 H new ATOM 0 HA GLN A 42 1.859 -6.065 -4.532 1.00 0.00 H new ATOM 0 HB2 GLN A 42 2.645 -8.075 -3.218 1.00 0.00 H new ATOM 0 HB3 GLN A 42 2.404 -9.048 -4.655 1.00 0.00 H new ATOM 0 HG2 GLN A 42 3.977 -7.549 -5.917 1.00 0.00 H new ATOM 0 HG3 GLN A 42 4.235 -6.610 -4.461 1.00 0.00 H new ATOM 0 HE21 GLN A 42 6.480 -7.206 -4.949 1.00 0.00 H new ATOM 0 HE22 GLN A 42 7.123 -8.717 -4.297 1.00 0.00 H new ATOM 552 N ASN A 43 0.358 -7.970 -6.679 1.00 0.00 N ATOM 553 CA ASN A 43 0.018 -8.110 -8.085 1.00 0.00 C ATOM 554 C ASN A 43 -0.001 -6.727 -8.740 1.00 0.00 C ATOM 555 O ASN A 43 0.631 -6.516 -9.774 1.00 0.00 O ATOM 556 CB ASN A 43 -1.368 -8.735 -8.258 1.00 0.00 C ATOM 557 CG ASN A 43 -1.700 -8.929 -9.738 1.00 0.00 C ATOM 558 OD1 ASN A 43 -2.469 -8.190 -10.332 1.00 0.00 O ATOM 559 ND2 ASN A 43 -1.081 -9.963 -10.301 1.00 0.00 N ATOM 0 H ASN A 43 -0.212 -8.530 -6.045 1.00 0.00 H new ATOM 0 HA ASN A 43 0.764 -8.755 -8.550 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.404 -9.696 -7.744 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.119 -8.097 -7.794 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -1.238 -10.177 -11.286 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -0.449 -10.542 -9.748 1.00 0.00 H new ATOM 564 N GLN A 44 -0.734 -5.821 -8.110 1.00 0.00 N ATOM 565 CA GLN A 44 -1.003 -4.526 -8.714 1.00 0.00 C ATOM 566 C GLN A 44 0.154 -3.562 -8.444 1.00 0.00 C ATOM 567 O GLN A 44 0.672 -2.934 -9.366 1.00 0.00 O ATOM 568 CB GLN A 44 -2.327 -3.950 -8.207 1.00 0.00 C ATOM 569 CG GLN A 44 -3.517 -4.614 -8.903 1.00 0.00 C ATOM 570 CD GLN A 44 -4.820 -3.879 -8.582 1.00 0.00 C ATOM 571 OE1 GLN A 44 -5.526 -4.196 -7.640 1.00 0.00 O ATOM 572 NE2 GLN A 44 -5.098 -2.882 -9.417 1.00 0.00 N ATOM 0 H GLN A 44 -1.150 -5.957 -7.189 1.00 0.00 H new ATOM 0 HA GLN A 44 -1.092 -4.661 -9.792 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.403 -4.097 -7.130 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -2.351 -2.875 -8.384 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.355 -4.621 -9.981 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -3.594 -5.654 -8.586 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -4.463 -2.669 -10.186 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -5.946 -2.330 -9.288 1.00 0.00 H new ATOM 579 N GLU A 45 0.524 -3.475 -7.175 1.00 0.00 N ATOM 580 CA GLU A 45 1.453 -2.447 -6.736 1.00 0.00 C ATOM 581 C GLU A 45 2.860 -2.747 -7.254 1.00 0.00 C ATOM 582 O GLU A 45 3.632 -1.831 -7.535 1.00 0.00 O ATOM 583 CB GLU A 45 1.446 -2.317 -5.211 1.00 0.00 C ATOM 584 CG GLU A 45 2.416 -1.227 -4.749 1.00 0.00 C ATOM 585 CD GLU A 45 1.987 0.146 -5.271 1.00 0.00 C ATOM 586 OE1 GLU A 45 0.806 0.346 -5.592 1.00 0.00 O ATOM 587 OE2 GLU A 45 2.930 1.023 -5.337 1.00 0.00 O ATOM 0 H GLU A 45 0.198 -4.099 -6.437 1.00 0.00 H new ATOM 0 HA GLU A 45 1.130 -1.492 -7.151 1.00 0.00 H new ATOM 0 HB2 GLU A 45 0.439 -2.082 -4.867 1.00 0.00 H new ATOM 0 HB3 GLU A 45 1.723 -3.270 -4.760 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.457 -1.209 -3.660 1.00 0.00 H new ATOM 0 HG3 GLU A 45 3.421 -1.456 -5.102 1.00 0.00 H new ATOM 593 N PHE A 46 3.154 -4.035 -7.365 1.00 0.00 N ATOM 594 CA PHE A 46 4.533 -4.493 -7.354 1.00 0.00 C ATOM 595 C PHE A 46 5.286 -3.937 -6.145 1.00 0.00 C ATOM 596 O PHE A 46 6.391 -3.414 -6.283 1.00 0.00 O ATOM 597 CB PHE A 46 5.187 -3.967 -8.634 1.00 0.00 C ATOM 598 CG PHE A 46 6.444 -4.735 -9.051 1.00 0.00 C ATOM 599 CD1 PHE A 46 6.385 -6.079 -9.246 1.00 0.00 C ATOM 600 CD2 PHE A 46 7.619 -4.072 -9.226 1.00 0.00 C ATOM 601 CE1 PHE A 46 7.552 -6.792 -9.633 1.00 0.00 C ATOM 602 CE2 PHE A 46 8.784 -4.785 -9.614 1.00 0.00 C ATOM 603 CZ PHE A 46 8.726 -6.129 -9.808 1.00 0.00 C ATOM 0 H PHE A 46 2.460 -4.776 -7.463 1.00 0.00 H new ATOM 0 HA PHE A 46 4.564 -5.581 -7.297 1.00 0.00 H new ATOM 0 HB2 PHE A 46 4.461 -4.011 -9.446 1.00 0.00 H new ATOM 0 HB3 PHE A 46 5.445 -2.917 -8.493 1.00 0.00 H new ATOM 0 HD1 PHE A 46 5.452 -6.605 -9.107 1.00 0.00 H new ATOM 0 HD2 PHE A 46 7.666 -3.004 -9.070 1.00 0.00 H new ATOM 0 HE1 PHE A 46 7.506 -7.860 -9.788 1.00 0.00 H new ATOM 0 HE2 PHE A 46 9.717 -4.259 -9.755 1.00 0.00 H new ATOM 0 HZ PHE A 46 9.613 -6.671 -10.101 1.00 0.00 H new ATOM 612 N GLU A 47 4.659 -4.070 -4.985 1.00 0.00 N ATOM 613 CA GLU A 47 5.306 -3.700 -3.738 1.00 0.00 C ATOM 614 C GLU A 47 6.672 -4.381 -3.627 1.00 0.00 C ATOM 615 O GLU A 47 6.828 -5.534 -4.024 1.00 0.00 O ATOM 616 CB GLU A 47 4.422 -4.045 -2.539 1.00 0.00 C ATOM 617 CG GLU A 47 5.042 -3.537 -1.235 1.00 0.00 C ATOM 618 CD GLU A 47 5.158 -2.011 -1.243 1.00 0.00 C ATOM 619 OE1 GLU A 47 4.432 -1.338 -1.989 1.00 0.00 O ATOM 620 OE2 GLU A 47 6.039 -1.528 -0.434 1.00 0.00 O ATOM 0 H GLU A 47 3.710 -4.429 -4.883 1.00 0.00 H new ATOM 0 HA GLU A 47 5.459 -2.621 -3.736 1.00 0.00 H new ATOM 0 HB2 GLU A 47 3.434 -3.604 -2.672 1.00 0.00 H new ATOM 0 HB3 GLU A 47 4.284 -5.125 -2.483 1.00 0.00 H new ATOM 0 HG2 GLU A 47 4.432 -3.855 -0.390 1.00 0.00 H new ATOM 0 HG3 GLU A 47 6.029 -3.980 -1.100 1.00 0.00 H new