USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 276 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -1.3 K(o=-1.3,f=-1.9) USER MOD Single : A 14 TYR OH : rot 109:sc= 0.0465 USER MOD Single : A 15 THR OG1 : rot 123:sc= 0.148 USER MOD Single : A 16 SER OG : rot -1:sc= -0.0181 USER MOD Single : A 19 ASN :FLIP amide:sc= -1.2 F(o=-2.7!,f=-1.2) USER MOD Single : A 23 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.148) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -126:sc= 1.83 (180deg=-1.26) USER MOD Single : A 31 HIS : no HD1:sc= -1.53 X(o=-1.5,f=-1.8) USER MOD Single : A 37 ASN : amide:sc= -0.0126 X(o=-0.013,f=-0.013) USER MOD Single : A 39 ASN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 44 THR OG1 : rot 33:sc= -1.35 USER MOD ----------------------------------------------------------------- ATOM 15 N LYS A 2 2.789 -0.201 -2.566 1.00 0.00 N ATOM 16 CA LYS A 2 3.508 -1.458 -2.157 1.00 0.00 C ATOM 17 C LYS A 2 5.010 -1.365 -2.460 1.00 0.00 C ATOM 18 O LYS A 2 5.439 -0.521 -3.211 1.00 0.00 O ATOM 19 CB LYS A 2 2.849 -2.642 -2.923 1.00 0.00 C ATOM 20 CG LYS A 2 3.527 -4.009 -2.633 1.00 0.00 C ATOM 21 CD LYS A 2 2.672 -5.155 -3.233 1.00 0.00 C ATOM 22 CE LYS A 2 3.426 -6.479 -2.954 1.00 0.00 C ATOM 23 NZ LYS A 2 2.604 -7.677 -3.325 1.00 0.00 N ATOM 0 HA LYS A 2 3.422 -1.609 -1.081 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.795 -2.701 -2.651 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.891 -2.442 -3.994 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.529 -4.027 -3.062 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.638 -4.150 -1.558 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.681 -5.174 -2.780 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.531 -5.010 -4.304 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.360 -6.491 -3.516 1.00 0.00 H new ATOM 0 HE3 LYS A 2 3.689 -6.532 -1.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 3.143 -8.544 -3.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.724 -7.680 -2.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.374 -7.640 -4.339 1.00 0.00 H new ATOM 37 N LEU A 3 5.790 -2.238 -1.880 1.00 0.00 N ATOM 38 CA LEU A 3 7.277 -2.240 -2.109 1.00 0.00 C ATOM 39 C LEU A 3 7.607 -3.397 -3.054 1.00 0.00 C ATOM 40 O LEU A 3 7.462 -4.544 -2.675 1.00 0.00 O ATOM 41 CB LEU A 3 7.985 -2.452 -0.767 1.00 0.00 C ATOM 42 CG LEU A 3 9.532 -2.540 -0.927 1.00 0.00 C ATOM 43 CD1 LEU A 3 10.109 -1.242 -1.436 1.00 0.00 C ATOM 44 CD2 LEU A 3 10.153 -2.865 0.408 1.00 0.00 C ATOM 0 H LEU A 3 5.460 -2.965 -1.245 1.00 0.00 H new ATOM 0 HA LEU A 3 7.605 -1.296 -2.543 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.737 -1.632 -0.093 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.616 -3.367 -0.304 1.00 0.00 H new ATOM 0 HG LEU A 3 9.754 -3.322 -1.653 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.190 -1.339 -1.536 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.674 -1.007 -2.408 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.880 -0.441 -0.733 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.236 -2.927 0.300 1.00 0.00 H new ATOM 0 HD22 LEU A 3 9.904 -2.083 1.125 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.768 -3.820 0.765 1.00 0.00 H new ATOM 56 N ILE A 4 8.049 -3.089 -4.243 1.00 0.00 N ATOM 57 CA ILE A 4 8.374 -4.196 -5.205 1.00 0.00 C ATOM 58 C ILE A 4 9.888 -4.350 -5.389 1.00 0.00 C ATOM 59 O ILE A 4 10.349 -5.344 -5.919 1.00 0.00 O ATOM 60 CB ILE A 4 7.646 -3.887 -6.548 1.00 0.00 C ATOM 61 CG1 ILE A 4 8.069 -2.565 -7.224 1.00 0.00 C ATOM 62 CG2 ILE A 4 6.158 -3.834 -6.288 1.00 0.00 C ATOM 63 CD1 ILE A 4 9.312 -2.779 -8.050 1.00 0.00 C ATOM 0 H ILE A 4 8.199 -2.142 -4.591 1.00 0.00 H new ATOM 0 HA ILE A 4 8.026 -5.152 -4.814 1.00 0.00 H new ATOM 0 HB ILE A 4 7.926 -4.686 -7.235 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.262 -2.197 -7.857 1.00 0.00 H new ATOM 0 HG13 ILE A 4 8.253 -1.803 -6.467 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.633 -3.618 -7.219 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.823 -4.794 -5.896 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.943 -3.051 -5.561 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.601 -1.840 -8.522 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.121 -3.126 -7.407 1.00 0.00 H new ATOM 0 HD13 ILE A 4 9.114 -3.526 -8.819 1.00 0.00 H new ATOM 75 N GLY A 5 10.643 -3.374 -4.957 1.00 0.00 N ATOM 76 CA GLY A 5 12.130 -3.484 -5.117 1.00 0.00 C ATOM 77 C GLY A 5 12.822 -2.422 -4.270 1.00 0.00 C ATOM 78 O GLY A 5 12.179 -1.629 -3.610 1.00 0.00 O ATOM 0 H GLY A 5 10.307 -2.521 -4.509 1.00 0.00 H new ATOM 0 HA2 GLY A 5 12.465 -4.477 -4.816 1.00 0.00 H new ATOM 0 HA3 GLY A 5 12.402 -3.360 -6.165 1.00 0.00 H new ATOM 82 N SER A 6 14.119 -2.403 -4.318 1.00 0.00 N ATOM 83 CA SER A 6 14.922 -1.428 -3.537 1.00 0.00 C ATOM 84 C SER A 6 15.267 -0.236 -4.435 1.00 0.00 C ATOM 85 O SER A 6 14.821 -0.165 -5.565 1.00 0.00 O ATOM 86 CB SER A 6 16.181 -2.169 -3.075 1.00 0.00 C ATOM 87 OG SER A 6 15.978 -2.426 -1.693 1.00 0.00 O ATOM 0 H SER A 6 14.674 -3.044 -4.885 1.00 0.00 H new ATOM 0 HA SER A 6 14.382 -1.042 -2.672 1.00 0.00 H new ATOM 0 HB2 SER A 6 16.318 -3.096 -3.632 1.00 0.00 H new ATOM 0 HB3 SER A 6 17.074 -1.565 -3.236 1.00 0.00 H new ATOM 0 HG SER A 6 16.753 -2.904 -1.332 1.00 0.00 H new ATOM 93 N CYS A 7 16.042 0.683 -3.920 1.00 0.00 N ATOM 94 CA CYS A 7 16.425 1.871 -4.751 1.00 0.00 C ATOM 95 C CYS A 7 17.912 2.221 -4.543 1.00 0.00 C ATOM 96 O CYS A 7 18.307 3.361 -4.596 1.00 0.00 O ATOM 97 CB CYS A 7 15.509 3.032 -4.346 1.00 0.00 C ATOM 98 SG CYS A 7 15.604 4.587 -5.265 1.00 0.00 S ATOM 0 H CYS A 7 16.423 0.667 -2.974 1.00 0.00 H new ATOM 0 HA CYS A 7 16.301 1.657 -5.813 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.481 2.676 -4.407 1.00 0.00 H new ATOM 0 HB3 CYS A 7 15.707 3.257 -3.298 1.00 0.00 H new ATOM 103 N VAL A 8 18.714 1.217 -4.330 1.00 0.00 N ATOM 104 CA VAL A 8 20.180 1.432 -4.113 1.00 0.00 C ATOM 105 C VAL A 8 20.998 0.656 -5.166 1.00 0.00 C ATOM 106 O VAL A 8 21.260 -0.522 -5.001 1.00 0.00 O ATOM 107 CB VAL A 8 20.543 0.946 -2.672 1.00 0.00 C ATOM 108 CG1 VAL A 8 21.931 1.418 -2.310 1.00 0.00 C ATOM 109 CG2 VAL A 8 19.560 1.473 -1.656 1.00 0.00 C ATOM 0 H VAL A 8 18.417 0.242 -4.296 1.00 0.00 H new ATOM 0 HA VAL A 8 20.419 2.490 -4.217 1.00 0.00 H new ATOM 0 HB VAL A 8 20.503 -0.143 -2.662 1.00 0.00 H new ATOM 0 HG11 VAL A 8 22.181 1.077 -1.305 1.00 0.00 H new ATOM 0 HG12 VAL A 8 22.651 1.011 -3.020 1.00 0.00 H new ATOM 0 HG13 VAL A 8 21.965 2.507 -2.343 1.00 0.00 H new ATOM 0 HG21 VAL A 8 19.838 1.119 -0.663 1.00 0.00 H new ATOM 0 HG22 VAL A 8 19.572 2.563 -1.669 1.00 0.00 H new ATOM 0 HG23 VAL A 8 18.559 1.119 -1.901 1.00 0.00 H new ATOM 119 N TRP A 9 21.355 1.313 -6.235 1.00 0.00 N ATOM 120 CA TRP A 9 22.167 0.648 -7.315 1.00 0.00 C ATOM 121 C TRP A 9 23.355 -0.139 -6.716 1.00 0.00 C ATOM 122 O TRP A 9 24.405 0.414 -6.460 1.00 0.00 O ATOM 123 CB TRP A 9 22.722 1.712 -8.309 1.00 0.00 C ATOM 124 CG TRP A 9 21.989 1.646 -9.658 1.00 0.00 C ATOM 125 CD1 TRP A 9 21.502 2.736 -10.311 1.00 0.00 C ATOM 126 CD2 TRP A 9 21.732 0.531 -10.391 1.00 0.00 C ATOM 127 NE1 TRP A 9 20.977 2.220 -11.404 1.00 0.00 N ATOM 128 CE2 TRP A 9 21.059 0.907 -11.549 1.00 0.00 C ATOM 129 CE3 TRP A 9 22.014 -0.825 -10.175 1.00 0.00 C ATOM 130 CZ2 TRP A 9 20.669 -0.051 -12.479 1.00 0.00 C ATOM 131 CZ3 TRP A 9 21.625 -1.786 -11.106 1.00 0.00 C ATOM 132 CH2 TRP A 9 20.951 -1.397 -12.261 1.00 0.00 C ATOM 0 H TRP A 9 21.121 2.289 -6.415 1.00 0.00 H new ATOM 0 HA TRP A 9 21.508 -0.044 -7.840 1.00 0.00 H new ATOM 0 HB2 TRP A 9 22.611 2.708 -7.880 1.00 0.00 H new ATOM 0 HB3 TRP A 9 23.789 1.549 -8.463 1.00 0.00 H new ATOM 0 HD1 TRP A 9 21.537 3.772 -10.007 1.00 0.00 H new ATOM 0 HE1 TRP A 9 20.527 2.806 -12.107 1.00 0.00 H new ATOM 0 HE3 TRP A 9 22.537 -1.127 -9.280 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 20.145 0.250 -13.374 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 21.845 -2.829 -10.933 1.00 0.00 H new ATOM 0 HH2 TRP A 9 20.648 -2.138 -12.986 1.00 0.00 H new ATOM 143 N GLY A 10 23.168 -1.413 -6.504 1.00 0.00 N ATOM 144 CA GLY A 10 24.254 -2.259 -5.921 1.00 0.00 C ATOM 145 C GLY A 10 23.645 -3.523 -5.313 1.00 0.00 C ATOM 146 O GLY A 10 24.274 -4.562 -5.282 1.00 0.00 O ATOM 0 H GLY A 10 22.302 -1.911 -6.711 1.00 0.00 H new ATOM 0 HA2 GLY A 10 24.976 -2.525 -6.693 1.00 0.00 H new ATOM 0 HA3 GLY A 10 24.795 -1.700 -5.158 1.00 0.00 H new ATOM 150 N ALA A 11 22.431 -3.417 -4.842 1.00 0.00 N ATOM 151 CA ALA A 11 21.753 -4.612 -4.230 1.00 0.00 C ATOM 152 C ALA A 11 21.096 -5.463 -5.336 1.00 0.00 C ATOM 153 O ALA A 11 20.802 -4.963 -6.407 1.00 0.00 O ATOM 154 CB ALA A 11 20.695 -4.113 -3.277 1.00 0.00 C ATOM 0 H ALA A 11 21.876 -2.561 -4.851 1.00 0.00 H new ATOM 0 HA ALA A 11 22.480 -5.228 -3.701 1.00 0.00 H new ATOM 0 HB1 ALA A 11 20.188 -4.962 -2.819 1.00 0.00 H new ATOM 0 HB2 ALA A 11 21.162 -3.507 -2.500 1.00 0.00 H new ATOM 0 HB3 ALA A 11 19.970 -3.508 -3.822 1.00 0.00 H new ATOM 160 N VAL A 12 20.835 -6.715 -5.065 1.00 0.00 N ATOM 161 CA VAL A 12 20.205 -7.576 -6.117 1.00 0.00 C ATOM 162 C VAL A 12 18.663 -7.418 -6.087 1.00 0.00 C ATOM 163 O VAL A 12 17.922 -8.379 -6.135 1.00 0.00 O ATOM 164 CB VAL A 12 20.636 -9.054 -5.854 1.00 0.00 C ATOM 165 CG1 VAL A 12 20.335 -9.930 -7.049 1.00 0.00 C ATOM 166 CG2 VAL A 12 22.110 -9.157 -5.534 1.00 0.00 C ATOM 0 H VAL A 12 21.026 -7.176 -4.175 1.00 0.00 H new ATOM 0 HA VAL A 12 20.538 -7.275 -7.110 1.00 0.00 H new ATOM 0 HB VAL A 12 20.061 -9.398 -4.994 1.00 0.00 H new ATOM 0 HG11 VAL A 12 20.646 -10.953 -6.838 1.00 0.00 H new ATOM 0 HG12 VAL A 12 19.265 -9.911 -7.254 1.00 0.00 H new ATOM 0 HG13 VAL A 12 20.878 -9.559 -7.918 1.00 0.00 H new ATOM 0 HG21 VAL A 12 22.372 -10.200 -5.357 1.00 0.00 H new ATOM 0 HG22 VAL A 12 22.692 -8.774 -6.372 1.00 0.00 H new ATOM 0 HG23 VAL A 12 22.330 -8.571 -4.642 1.00 0.00 H new ATOM 176 N ASN A 13 18.215 -6.190 -5.998 1.00 0.00 N ATOM 177 CA ASN A 13 16.736 -5.927 -5.970 1.00 0.00 C ATOM 178 C ASN A 13 16.424 -4.491 -6.405 1.00 0.00 C ATOM 179 O ASN A 13 15.360 -3.999 -6.098 1.00 0.00 O ATOM 180 CB ASN A 13 16.147 -6.103 -4.550 1.00 0.00 C ATOM 181 CG ASN A 13 16.336 -7.498 -3.958 1.00 0.00 C ATOM 182 OD1 ASN A 13 17.385 -7.844 -3.453 1.00 0.00 O ATOM 183 ND2 ASN A 13 15.347 -8.339 -3.996 1.00 0.00 N ATOM 0 H ASN A 13 18.804 -5.359 -5.944 1.00 0.00 H new ATOM 0 HA ASN A 13 16.291 -6.649 -6.655 1.00 0.00 H new ATOM 0 HB2 ASN A 13 16.609 -5.374 -3.885 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.081 -5.876 -4.581 1.00 0.00 H new ATOM 0 HD21 ASN A 13 15.458 -9.275 -3.605 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.459 -8.064 -4.417 1.00 0.00 H new ATOM 190 N TYR A 14 17.324 -3.832 -7.081 1.00 0.00 N ATOM 191 CA TYR A 14 17.037 -2.424 -7.508 1.00 0.00 C ATOM 192 C TYR A 14 16.208 -2.417 -8.788 1.00 0.00 C ATOM 193 O TYR A 14 16.384 -3.273 -9.632 1.00 0.00 O ATOM 194 CB TYR A 14 18.385 -1.724 -7.716 1.00 0.00 C ATOM 195 CG TYR A 14 18.307 -0.292 -8.281 1.00 0.00 C ATOM 196 CD1 TYR A 14 18.175 0.788 -7.434 1.00 0.00 C ATOM 197 CD2 TYR A 14 18.387 -0.061 -9.636 1.00 0.00 C ATOM 198 CE1 TYR A 14 18.124 2.092 -7.902 1.00 0.00 C ATOM 199 CE2 TYR A 14 18.340 1.227 -10.117 1.00 0.00 C ATOM 200 CZ TYR A 14 18.211 2.310 -9.270 1.00 0.00 C ATOM 201 OH TYR A 14 18.191 3.568 -9.834 1.00 0.00 O ATOM 0 H TYR A 14 18.236 -4.197 -7.356 1.00 0.00 H new ATOM 0 HA TYR A 14 16.457 -1.898 -6.749 1.00 0.00 H new ATOM 0 HB2 TYR A 14 18.909 -1.691 -6.761 1.00 0.00 H new ATOM 0 HB3 TYR A 14 18.989 -2.330 -8.391 1.00 0.00 H new ATOM 0 HD1 TYR A 14 18.109 0.612 -6.370 1.00 0.00 H new ATOM 0 HD2 TYR A 14 18.487 -0.890 -10.321 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.019 2.920 -7.217 1.00 0.00 H new ATOM 0 HE2 TYR A 14 18.406 1.395 -11.182 1.00 0.00 H new ATOM 0 HH TYR A 14 19.082 3.786 -10.179 1.00 0.00 H new ATOM 211 N THR A 15 15.328 -1.466 -8.909 1.00 0.00 N ATOM 212 CA THR A 15 14.489 -1.387 -10.135 1.00 0.00 C ATOM 213 C THR A 15 14.904 -0.200 -11.017 1.00 0.00 C ATOM 214 O THR A 15 14.643 0.939 -10.688 1.00 0.00 O ATOM 215 CB THR A 15 13.005 -1.260 -9.717 1.00 0.00 C ATOM 216 OG1 THR A 15 12.983 -0.687 -8.416 1.00 0.00 O ATOM 217 CG2 THR A 15 12.374 -2.620 -9.552 1.00 0.00 C ATOM 0 H THR A 15 15.153 -0.741 -8.214 1.00 0.00 H new ATOM 0 HA THR A 15 14.631 -2.294 -10.723 1.00 0.00 H new ATOM 0 HB THR A 15 12.478 -0.678 -10.473 1.00 0.00 H new ATOM 0 HG1 THR A 15 12.453 0.137 -8.430 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.331 -2.504 -9.258 1.00 0.00 H new ATOM 0 HG22 THR A 15 12.427 -3.162 -10.496 1.00 0.00 H new ATOM 0 HG23 THR A 15 12.908 -3.178 -8.783 1.00 0.00 H new ATOM 225 N SER A 16 15.556 -0.481 -12.121 1.00 0.00 N ATOM 226 CA SER A 16 15.998 0.590 -13.053 1.00 0.00 C ATOM 227 C SER A 16 14.768 1.452 -13.420 1.00 0.00 C ATOM 228 O SER A 16 14.819 2.666 -13.381 1.00 0.00 O ATOM 229 CB SER A 16 16.620 -0.152 -14.231 1.00 0.00 C ATOM 230 OG SER A 16 17.912 -0.551 -13.764 1.00 0.00 O ATOM 0 H SER A 16 15.802 -1.426 -12.415 1.00 0.00 H new ATOM 0 HA SER A 16 16.731 1.285 -12.643 1.00 0.00 H new ATOM 0 HB2 SER A 16 16.019 -1.014 -14.519 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.696 0.490 -15.108 1.00 0.00 H new ATOM 0 HG SER A 16 18.041 -0.232 -12.847 1.00 0.00 H new ATOM 236 N ASP A 17 13.687 0.806 -13.779 1.00 0.00 N ATOM 237 CA ASP A 17 12.456 1.582 -14.128 1.00 0.00 C ATOM 238 C ASP A 17 11.346 1.056 -13.215 1.00 0.00 C ATOM 239 O ASP A 17 10.644 0.113 -13.518 1.00 0.00 O ATOM 240 CB ASP A 17 11.933 1.403 -15.569 1.00 0.00 C ATOM 241 CG ASP A 17 10.782 2.441 -15.790 1.00 0.00 C ATOM 242 OD1 ASP A 17 10.110 2.843 -14.845 1.00 0.00 O ATOM 243 OD2 ASP A 17 10.618 2.792 -16.941 1.00 0.00 O ATOM 0 H ASP A 17 13.602 -0.208 -13.845 1.00 0.00 H new ATOM 0 HA ASP A 17 12.716 2.635 -14.016 1.00 0.00 H new ATOM 0 HB2 ASP A 17 12.735 1.562 -16.290 1.00 0.00 H new ATOM 0 HB3 ASP A 17 11.566 0.388 -15.719 1.00 0.00 H new ATOM 248 N CYS A 18 11.224 1.686 -12.087 1.00 0.00 N ATOM 249 CA CYS A 18 10.186 1.301 -11.084 1.00 0.00 C ATOM 250 C CYS A 18 8.803 1.114 -11.747 1.00 0.00 C ATOM 251 O CYS A 18 8.225 0.049 -11.698 1.00 0.00 O ATOM 252 CB CYS A 18 10.159 2.391 -10.057 1.00 0.00 C ATOM 253 SG CYS A 18 9.593 2.048 -8.375 1.00 0.00 S ATOM 0 H CYS A 18 11.811 2.471 -11.806 1.00 0.00 H new ATOM 0 HA CYS A 18 10.428 0.343 -10.624 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.171 2.788 -9.982 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.532 3.190 -10.452 1.00 0.00 H new ATOM 258 N ASN A 19 8.303 2.156 -12.364 1.00 0.00 N ATOM 259 CA ASN A 19 6.967 2.049 -13.028 1.00 0.00 C ATOM 260 C ASN A 19 7.037 1.016 -14.158 1.00 0.00 C ATOM 261 O ASN A 19 6.071 0.333 -14.418 1.00 0.00 O ATOM 262 CB ASN A 19 6.555 3.405 -13.623 1.00 0.00 C ATOM 263 CG ASN A 19 5.131 3.356 -14.220 1.00 0.00 C ATOM 264 OD1 ASN A 19 4.401 2.270 -14.189 1.00 0.00 O flip ATOM 265 ND2 ASN A 19 4.654 4.342 -14.740 1.00 0.00 N flip ATOM 0 H ASN A 19 8.756 3.067 -12.437 1.00 0.00 H new ATOM 0 HA ASN A 19 6.233 1.743 -12.283 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.599 4.171 -12.849 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.265 3.694 -14.398 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.193 5.207 -14.783 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.714 4.306 -15.134 1.00 0.00 H new ATOM 272 N GLY A 20 8.157 0.914 -14.811 1.00 0.00 N ATOM 273 CA GLY A 20 8.313 -0.068 -15.929 1.00 0.00 C ATOM 274 C GLY A 20 8.042 -1.458 -15.364 1.00 0.00 C ATOM 275 O GLY A 20 7.218 -2.204 -15.857 1.00 0.00 O ATOM 0 H GLY A 20 8.987 1.475 -14.619 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.618 0.159 -16.737 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.318 -0.014 -16.348 1.00 0.00 H new ATOM 279 N GLU A 21 8.750 -1.786 -14.323 1.00 0.00 N ATOM 280 CA GLU A 21 8.579 -3.121 -13.668 1.00 0.00 C ATOM 281 C GLU A 21 7.152 -3.228 -13.118 1.00 0.00 C ATOM 282 O GLU A 21 6.424 -4.156 -13.403 1.00 0.00 O ATOM 283 CB GLU A 21 9.629 -3.215 -12.552 1.00 0.00 C ATOM 284 CG GLU A 21 9.679 -4.635 -11.910 1.00 0.00 C ATOM 285 CD GLU A 21 9.836 -5.741 -12.967 1.00 0.00 C ATOM 286 OE1 GLU A 21 10.787 -5.637 -13.717 1.00 0.00 O ATOM 287 OE2 GLU A 21 8.989 -6.622 -12.954 1.00 0.00 O ATOM 0 H GLU A 21 9.449 -1.183 -13.889 1.00 0.00 H new ATOM 0 HA GLU A 21 8.722 -3.944 -14.369 1.00 0.00 H new ATOM 0 HB2 GLU A 21 10.610 -2.966 -12.956 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.405 -2.477 -11.782 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.510 -4.686 -11.206 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.767 -4.807 -11.339 1.00 0.00 H new ATOM 294 N CYS A 22 6.775 -2.257 -12.338 1.00 0.00 N ATOM 295 CA CYS A 22 5.410 -2.227 -11.726 1.00 0.00 C ATOM 296 C CYS A 22 4.332 -2.501 -12.800 1.00 0.00 C ATOM 297 O CYS A 22 3.472 -3.356 -12.656 1.00 0.00 O ATOM 298 CB CYS A 22 5.225 -0.851 -11.087 1.00 0.00 C ATOM 299 SG CYS A 22 4.019 -0.786 -9.746 1.00 0.00 S ATOM 0 H CYS A 22 7.366 -1.463 -12.091 1.00 0.00 H new ATOM 0 HA CYS A 22 5.306 -3.004 -10.968 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.188 -0.512 -10.705 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.923 -0.146 -11.861 1.00 0.00 H new ATOM 304 N LYS A 23 4.404 -1.761 -13.874 1.00 0.00 N ATOM 305 CA LYS A 23 3.420 -1.931 -14.993 1.00 0.00 C ATOM 306 C LYS A 23 3.579 -3.363 -15.524 1.00 0.00 C ATOM 307 O LYS A 23 2.614 -4.024 -15.852 1.00 0.00 O ATOM 308 CB LYS A 23 3.720 -0.881 -16.096 1.00 0.00 C ATOM 309 CG LYS A 23 2.412 -0.361 -16.761 1.00 0.00 C ATOM 310 CD LYS A 23 1.499 0.337 -15.684 1.00 0.00 C ATOM 311 CE LYS A 23 0.439 1.224 -16.376 1.00 0.00 C ATOM 312 NZ LYS A 23 -0.393 0.386 -17.298 1.00 0.00 N ATOM 0 H LYS A 23 5.107 -1.039 -14.029 1.00 0.00 H new ATOM 0 HA LYS A 23 2.394 -1.777 -14.659 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.267 -0.043 -15.663 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.364 -1.324 -16.856 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.654 0.344 -17.556 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.875 -1.190 -17.223 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.007 -0.417 -15.070 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.111 0.943 -15.016 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.196 1.700 -15.629 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.927 2.023 -16.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.207 0.941 -17.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.182 0.090 -18.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.733 -0.456 -16.790 1.00 0.00 H new ATOM 326 N ARG A 24 4.801 -3.807 -15.605 1.00 0.00 N ATOM 327 CA ARG A 24 5.118 -5.184 -16.086 1.00 0.00 C ATOM 328 C ARG A 24 4.350 -6.200 -15.208 1.00 0.00 C ATOM 329 O ARG A 24 4.054 -7.298 -15.635 1.00 0.00 O ATOM 330 CB ARG A 24 6.632 -5.365 -15.924 1.00 0.00 C ATOM 331 CG ARG A 24 7.331 -5.864 -17.163 1.00 0.00 C ATOM 332 CD ARG A 24 8.854 -5.884 -16.847 1.00 0.00 C ATOM 333 NE ARG A 24 9.557 -5.510 -18.109 1.00 0.00 N ATOM 334 CZ ARG A 24 10.179 -6.424 -18.781 1.00 0.00 C ATOM 335 NH1 ARG A 24 9.476 -7.456 -19.130 1.00 0.00 N ATOM 336 NH2 ARG A 24 11.437 -6.282 -19.068 1.00 0.00 N ATOM 0 H ARG A 24 5.620 -3.256 -15.350 1.00 0.00 H new ATOM 0 HA ARG A 24 4.827 -5.338 -17.125 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.071 -4.411 -15.632 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.818 -6.065 -15.109 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.979 -6.861 -17.430 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.122 -5.214 -18.013 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.093 -5.182 -16.048 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.166 -6.872 -16.508 1.00 0.00 H new ATOM 0 HE ARG A 24 9.547 -4.545 -18.438 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.491 -7.512 -18.873 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.908 -8.211 -19.662 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.939 -5.448 -18.764 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.924 -7.005 -19.598 1.00 0.00 H new ATOM 350 N ARG A 25 4.052 -5.816 -13.989 1.00 0.00 N ATOM 351 CA ARG A 25 3.314 -6.758 -13.086 1.00 0.00 C ATOM 352 C ARG A 25 1.822 -6.432 -13.057 1.00 0.00 C ATOM 353 O ARG A 25 1.109 -6.849 -12.164 1.00 0.00 O ATOM 354 CB ARG A 25 3.917 -6.677 -11.631 1.00 0.00 C ATOM 355 CG ARG A 25 5.293 -5.967 -11.633 1.00 0.00 C ATOM 356 CD ARG A 25 6.133 -6.262 -10.372 1.00 0.00 C ATOM 357 NE ARG A 25 7.281 -7.137 -10.791 1.00 0.00 N ATOM 358 CZ ARG A 25 7.507 -8.288 -10.235 1.00 0.00 C ATOM 359 NH1 ARG A 25 8.223 -8.287 -9.151 1.00 0.00 N ATOM 360 NH2 ARG A 25 7.017 -9.365 -10.781 1.00 0.00 N ATOM 0 H ARG A 25 4.282 -4.908 -13.585 1.00 0.00 H new ATOM 0 HA ARG A 25 3.430 -7.771 -13.471 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.229 -6.140 -10.979 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.024 -7.682 -11.223 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.853 -6.277 -12.515 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.139 -4.891 -11.715 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.498 -5.336 -9.929 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.527 -6.760 -9.615 1.00 0.00 H new ATOM 0 HE ARG A 25 7.901 -6.817 -11.535 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.579 -7.408 -8.776 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.429 -9.165 -8.675 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.463 -9.297 -11.635 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.187 -10.276 -10.354 1.00 0.00 H new ATOM 374 N GLY A 26 1.374 -5.692 -14.033 1.00 0.00 N ATOM 375 CA GLY A 26 -0.073 -5.329 -14.086 1.00 0.00 C ATOM 376 C GLY A 26 -0.419 -4.321 -12.991 1.00 0.00 C ATOM 377 O GLY A 26 -1.584 -4.045 -12.772 1.00 0.00 O ATOM 0 H GLY A 26 1.944 -5.323 -14.794 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.312 -4.908 -15.063 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.682 -6.225 -13.968 1.00 0.00 H new ATOM 381 N TYR A 27 0.568 -3.777 -12.319 1.00 0.00 N ATOM 382 CA TYR A 27 0.256 -2.785 -11.238 1.00 0.00 C ATOM 383 C TYR A 27 -0.128 -1.441 -11.871 1.00 0.00 C ATOM 384 O TYR A 27 -0.348 -1.351 -13.064 1.00 0.00 O ATOM 385 CB TYR A 27 1.503 -2.630 -10.345 1.00 0.00 C ATOM 386 CG TYR A 27 1.877 -3.948 -9.649 1.00 0.00 C ATOM 387 CD1 TYR A 27 1.007 -5.021 -9.566 1.00 0.00 C ATOM 388 CD2 TYR A 27 3.124 -4.065 -9.075 1.00 0.00 C ATOM 389 CE1 TYR A 27 1.372 -6.174 -8.927 1.00 0.00 C ATOM 390 CE2 TYR A 27 3.491 -5.229 -8.435 1.00 0.00 C ATOM 391 CZ TYR A 27 2.623 -6.298 -8.351 1.00 0.00 C ATOM 392 OH TYR A 27 3.020 -7.458 -7.713 1.00 0.00 O ATOM 0 H TYR A 27 1.558 -3.971 -12.467 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.582 -3.130 -10.632 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.343 -2.288 -10.950 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.318 -1.862 -9.594 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.026 -4.947 -10.012 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.818 -3.239 -9.127 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.675 -6.997 -8.872 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.473 -5.306 -7.992 1.00 0.00 H new ATOM 0 HH TYR A 27 3.933 -7.349 -7.375 1.00 0.00 H new ATOM 402 N LYS A 28 -0.196 -0.418 -11.067 1.00 0.00 N ATOM 403 CA LYS A 28 -0.573 0.929 -11.580 1.00 0.00 C ATOM 404 C LYS A 28 0.671 1.742 -11.928 1.00 0.00 C ATOM 405 O LYS A 28 0.788 2.274 -13.015 1.00 0.00 O ATOM 406 CB LYS A 28 -1.391 1.634 -10.487 1.00 0.00 C ATOM 407 CG LYS A 28 -2.569 0.734 -10.009 1.00 0.00 C ATOM 408 CD LYS A 28 -2.129 -0.394 -9.056 1.00 0.00 C ATOM 409 CE LYS A 28 -3.383 -0.862 -8.284 1.00 0.00 C ATOM 410 NZ LYS A 28 -3.812 0.224 -7.359 1.00 0.00 N ATOM 0 H LYS A 28 -0.005 -0.457 -10.066 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.163 0.833 -12.491 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.746 1.875 -9.642 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.780 2.577 -10.870 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.311 1.355 -9.507 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.057 0.295 -10.879 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.692 -1.221 -9.616 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.364 -0.037 -8.366 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.186 -1.104 -8.980 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.163 -1.770 -7.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.887 -0.153 -6.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.112 0.993 -7.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.737 0.591 -7.660 1.00 0.00 H new ATOM 424 N GLY A 29 1.584 1.823 -11.007 1.00 0.00 N ATOM 425 CA GLY A 29 2.840 2.598 -11.250 1.00 0.00 C ATOM 426 C GLY A 29 3.735 2.496 -10.020 1.00 0.00 C ATOM 427 O GLY A 29 3.341 1.860 -9.064 1.00 0.00 O ATOM 0 H GLY A 29 1.519 1.385 -10.088 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.359 2.208 -12.126 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.604 3.642 -11.458 1.00 0.00 H new ATOM 431 N GLY A 30 4.899 3.098 -10.047 1.00 0.00 N ATOM 432 CA GLY A 30 5.819 3.031 -8.874 1.00 0.00 C ATOM 433 C GLY A 30 7.069 3.852 -9.133 1.00 0.00 C ATOM 434 O GLY A 30 7.408 4.142 -10.264 1.00 0.00 O ATOM 0 H GLY A 30 5.252 3.636 -10.838 1.00 0.00 H new ATOM 0 HA2 GLY A 30 5.311 3.402 -7.984 1.00 0.00 H new ATOM 0 HA3 GLY A 30 6.092 1.994 -8.677 1.00 0.00 H new ATOM 438 N HIS A 31 7.737 4.212 -8.076 1.00 0.00 N ATOM 439 CA HIS A 31 8.984 5.033 -8.187 1.00 0.00 C ATOM 440 C HIS A 31 9.693 5.059 -6.831 1.00 0.00 C ATOM 441 O HIS A 31 9.173 4.569 -5.846 1.00 0.00 O ATOM 442 CB HIS A 31 8.615 6.476 -8.582 1.00 0.00 C ATOM 443 CG HIS A 31 7.257 6.894 -7.946 1.00 0.00 C ATOM 444 ND1 HIS A 31 6.065 6.672 -8.450 1.00 0.00 N ATOM 445 CD2 HIS A 31 7.026 7.567 -6.744 1.00 0.00 C ATOM 446 CE1 HIS A 31 5.133 7.143 -7.674 1.00 0.00 C ATOM 447 NE2 HIS A 31 5.725 7.680 -6.650 1.00 0.00 N ATOM 0 H HIS A 31 7.471 3.971 -7.121 1.00 0.00 H new ATOM 0 HA HIS A 31 9.638 4.598 -8.943 1.00 0.00 H new ATOM 0 HB2 HIS A 31 9.400 7.159 -8.256 1.00 0.00 H new ATOM 0 HB3 HIS A 31 8.553 6.556 -9.667 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.765 7.920 -6.040 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.068 7.096 -7.848 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.240 8.131 -5.874 1.00 0.00 H new ATOM 456 N CYS A 32 10.860 5.643 -6.789 1.00 0.00 N ATOM 457 CA CYS A 32 11.590 5.703 -5.486 1.00 0.00 C ATOM 458 C CYS A 32 10.893 6.768 -4.616 1.00 0.00 C ATOM 459 O CYS A 32 10.043 7.497 -5.095 1.00 0.00 O ATOM 460 CB CYS A 32 13.047 6.082 -5.760 1.00 0.00 C ATOM 461 SG CYS A 32 14.261 5.852 -4.440 1.00 0.00 S ATOM 0 H CYS A 32 11.334 6.074 -7.583 1.00 0.00 H new ATOM 0 HA CYS A 32 11.578 4.745 -4.967 1.00 0.00 H new ATOM 0 HB2 CYS A 32 13.383 5.507 -6.623 1.00 0.00 H new ATOM 0 HB3 CYS A 32 13.067 7.133 -6.050 1.00 0.00 H new ATOM 504 N ALA A 36 18.114 9.314 0.292 1.00 0.00 N ATOM 505 CA ALA A 36 19.227 8.863 -0.603 1.00 0.00 C ATOM 506 C ALA A 36 18.769 7.720 -1.538 1.00 0.00 C ATOM 507 O ALA A 36 19.568 6.904 -1.943 1.00 0.00 O ATOM 508 CB ALA A 36 20.375 8.406 0.267 1.00 0.00 C ATOM 0 HA ALA A 36 19.540 9.691 -1.239 1.00 0.00 H new ATOM 0 HB1 ALA A 36 21.199 8.072 -0.364 1.00 0.00 H new ATOM 0 HB2 ALA A 36 20.709 9.234 0.893 1.00 0.00 H new ATOM 0 HB3 ALA A 36 20.046 7.582 0.900 1.00 0.00 H new ATOM 514 N ASN A 37 17.495 7.689 -1.868 1.00 0.00 N ATOM 515 CA ASN A 37 16.975 6.613 -2.783 1.00 0.00 C ATOM 516 C ASN A 37 17.274 5.218 -2.200 1.00 0.00 C ATOM 517 O ASN A 37 18.326 4.668 -2.441 1.00 0.00 O ATOM 518 CB ASN A 37 17.666 6.809 -4.166 1.00 0.00 C ATOM 519 CG ASN A 37 17.613 8.291 -4.553 1.00 0.00 C ATOM 520 OD1 ASN A 37 16.562 8.867 -4.726 1.00 0.00 O ATOM 521 ND2 ASN A 37 18.720 8.959 -4.694 1.00 0.00 N ATOM 0 H ASN A 37 16.796 8.358 -1.546 1.00 0.00 H new ATOM 0 HA ASN A 37 15.893 6.684 -2.892 1.00 0.00 H new ATOM 0 HB2 ASN A 37 18.701 6.470 -4.120 1.00 0.00 H new ATOM 0 HB3 ASN A 37 17.167 6.205 -4.924 1.00 0.00 H new ATOM 0 HD21 ASN A 37 18.691 9.947 -4.945 1.00 0.00 H new ATOM 0 HD22 ASN A 37 19.617 8.495 -4.553 1.00 0.00 H new ATOM 528 N VAL A 38 16.370 4.665 -1.433 1.00 0.00 N ATOM 529 CA VAL A 38 16.611 3.306 -0.841 1.00 0.00 C ATOM 530 C VAL A 38 15.507 2.288 -1.179 1.00 0.00 C ATOM 531 O VAL A 38 15.775 1.100 -1.209 1.00 0.00 O ATOM 532 CB VAL A 38 16.762 3.455 0.713 1.00 0.00 C ATOM 533 CG1 VAL A 38 18.126 4.038 1.008 1.00 0.00 C ATOM 534 CG2 VAL A 38 15.723 4.380 1.299 1.00 0.00 C ATOM 0 H VAL A 38 15.476 5.091 -1.189 1.00 0.00 H new ATOM 0 HA VAL A 38 17.526 2.910 -1.282 1.00 0.00 H new ATOM 0 HB VAL A 38 16.634 2.468 1.158 1.00 0.00 H new ATOM 0 HG11 VAL A 38 18.249 4.149 2.085 1.00 0.00 H new ATOM 0 HG12 VAL A 38 18.898 3.372 0.621 1.00 0.00 H new ATOM 0 HG13 VAL A 38 18.216 5.014 0.530 1.00 0.00 H new ATOM 0 HG21 VAL A 38 15.867 4.452 2.377 1.00 0.00 H new ATOM 0 HG22 VAL A 38 15.823 5.369 0.852 1.00 0.00 H new ATOM 0 HG23 VAL A 38 14.728 3.987 1.091 1.00 0.00 H new ATOM 544 N ASN A 39 14.299 2.741 -1.423 1.00 0.00 N ATOM 545 CA ASN A 39 13.209 1.770 -1.760 1.00 0.00 C ATOM 546 C ASN A 39 12.328 2.255 -2.912 1.00 0.00 C ATOM 547 O ASN A 39 12.197 3.448 -3.119 1.00 0.00 O ATOM 548 CB ASN A 39 12.356 1.537 -0.501 1.00 0.00 C ATOM 549 CG ASN A 39 13.045 0.497 0.396 1.00 0.00 C ATOM 550 OD1 ASN A 39 13.196 -0.652 0.039 1.00 0.00 O ATOM 551 ND2 ASN A 39 13.487 0.831 1.571 1.00 0.00 N ATOM 0 H ASN A 39 14.024 3.723 -1.404 1.00 0.00 H new ATOM 0 HA ASN A 39 13.670 0.839 -2.092 1.00 0.00 H new ATOM 0 HB2 ASN A 39 12.226 2.473 0.042 1.00 0.00 H new ATOM 0 HB3 ASN A 39 11.361 1.190 -0.781 1.00 0.00 H new ATOM 0 HD21 ASN A 39 13.944 0.135 2.161 1.00 0.00 H new ATOM 0 HD22 ASN A 39 13.377 1.789 1.904 1.00 0.00 H new ATOM 558 N CYS A 40 11.736 1.331 -3.633 1.00 0.00 N ATOM 559 CA CYS A 40 10.858 1.737 -4.772 1.00 0.00 C ATOM 560 C CYS A 40 9.434 1.293 -4.426 1.00 0.00 C ATOM 561 O CYS A 40 9.140 0.116 -4.306 1.00 0.00 O ATOM 562 CB CYS A 40 11.354 1.077 -6.060 1.00 0.00 C ATOM 563 SG CYS A 40 11.346 2.282 -7.406 1.00 0.00 S ATOM 0 H CYS A 40 11.822 0.326 -3.483 1.00 0.00 H new ATOM 0 HA CYS A 40 10.878 2.815 -4.931 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.361 0.686 -5.915 1.00 0.00 H new ATOM 0 HB3 CYS A 40 10.717 0.230 -6.314 1.00 0.00 H new ATOM 568 N TRP A 41 8.569 2.261 -4.302 1.00 0.00 N ATOM 569 CA TRP A 41 7.148 1.966 -3.939 1.00 0.00 C ATOM 570 C TRP A 41 6.232 2.008 -5.166 1.00 0.00 C ATOM 571 O TRP A 41 6.484 2.762 -6.082 1.00 0.00 O ATOM 572 CB TRP A 41 6.711 3.020 -2.921 1.00 0.00 C ATOM 573 CG TRP A 41 7.803 3.159 -1.847 1.00 0.00 C ATOM 574 CD1 TRP A 41 8.841 4.052 -1.841 1.00 0.00 C ATOM 575 CD2 TRP A 41 7.888 2.385 -0.760 1.00 0.00 C ATOM 576 NE1 TRP A 41 9.490 3.744 -0.729 1.00 0.00 N ATOM 577 CE2 TRP A 41 8.992 2.748 -0.003 1.00 0.00 C ATOM 578 CE3 TRP A 41 7.049 1.347 -0.362 1.00 0.00 C ATOM 579 CZ2 TRP A 41 9.257 2.053 1.176 1.00 0.00 C ATOM 580 CZ3 TRP A 41 7.316 0.658 0.813 1.00 0.00 C ATOM 581 CH2 TRP A 41 8.421 1.009 1.586 1.00 0.00 C ATOM 0 H TRP A 41 8.783 3.249 -4.436 1.00 0.00 H new ATOM 0 HA TRP A 41 7.075 0.961 -3.523 1.00 0.00 H new ATOM 0 HB2 TRP A 41 6.546 3.977 -3.416 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.765 2.731 -2.462 1.00 0.00 H new ATOM 0 HD1 TRP A 41 9.073 4.819 -2.565 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.331 4.246 -0.443 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.194 1.079 -0.965 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 10.113 2.322 1.777 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.669 -0.148 1.127 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.632 0.475 2.501 1.00 0.00 H new ATOM 592 N CYS A 42 5.191 1.222 -5.170 1.00 0.00 N ATOM 593 CA CYS A 42 4.228 1.180 -6.307 1.00 0.00 C ATOM 594 C CYS A 42 2.875 1.681 -5.832 1.00 0.00 C ATOM 595 O CYS A 42 2.657 1.797 -4.647 1.00 0.00 O ATOM 596 CB CYS A 42 4.049 -0.256 -6.815 1.00 0.00 C ATOM 597 SG CYS A 42 5.142 -0.954 -8.075 1.00 0.00 S ATOM 0 H CYS A 42 4.961 0.586 -4.406 1.00 0.00 H new ATOM 0 HA CYS A 42 4.618 1.804 -7.111 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.110 -0.910 -5.945 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.032 -0.332 -7.200 1.00 0.00 H new ATOM 602 N GLU A 43 1.988 1.942 -6.741 1.00 0.00 N ATOM 603 CA GLU A 43 0.647 2.430 -6.376 1.00 0.00 C ATOM 604 C GLU A 43 -0.392 1.289 -6.379 1.00 0.00 C ATOM 605 O GLU A 43 -1.558 1.499 -6.662 1.00 0.00 O ATOM 606 CB GLU A 43 0.354 3.537 -7.388 1.00 0.00 C ATOM 607 CG GLU A 43 1.346 4.751 -7.196 1.00 0.00 C ATOM 608 CD GLU A 43 2.437 4.807 -8.279 1.00 0.00 C ATOM 609 OE1 GLU A 43 2.041 4.824 -9.431 1.00 0.00 O ATOM 610 OE2 GLU A 43 3.602 4.838 -7.912 1.00 0.00 O ATOM 0 H GLU A 43 2.144 1.834 -7.743 1.00 0.00 H new ATOM 0 HA GLU A 43 0.596 2.817 -5.358 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.446 3.144 -8.400 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.674 3.880 -7.271 1.00 0.00 H new ATOM 0 HG2 GLU A 43 0.780 5.682 -7.209 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.817 4.678 -6.216 1.00 0.00 H new ATOM 617 N THR A 44 0.057 0.101 -6.059 1.00 0.00 N ATOM 618 CA THR A 44 -0.865 -1.086 -6.023 1.00 0.00 C ATOM 619 C THR A 44 -1.939 -0.841 -4.959 1.00 0.00 C ATOM 620 O THR A 44 -1.552 -0.222 -3.975 1.00 0.00 O ATOM 621 CB THR A 44 -0.070 -2.332 -5.655 1.00 0.00 C ATOM 622 OG1 THR A 44 0.614 -1.959 -4.469 1.00 0.00 O ATOM 623 CG2 THR A 44 1.010 -2.619 -6.666 1.00 0.00 C ATOM 624 OXT THR A 44 -3.056 -1.270 -5.178 1.00 0.00 O ATOM 0 H THR A 44 1.027 -0.103 -5.819 1.00 0.00 H new ATOM 0 HA THR A 44 -1.329 -1.227 -6.999 1.00 0.00 H new ATOM 0 HB THR A 44 -0.728 -3.198 -5.580 1.00 0.00 H new ATOM 0 HG1 THR A 44 0.060 -1.335 -3.955 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.556 -3.515 -6.371 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.559 -2.776 -7.646 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.697 -1.774 -6.714 1.00 0.00 H new