USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 270 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 28 LYS NZ :NH3+ 155:sc= 0.12 (180deg=-2.29!) USER MOD Set 1.2: A 44 THR OG1 : rot 180:sc= -0.275! USER MOD Set 2.1: A 6 SER OG : rot 16:sc= 1.02 USER MOD Set 2.2: A 39 ASN : amide:sc= 0.397 K(o=1.4,f=-6.5!) USER MOD Set 3.1: A 14 TYR OH : rot 118:sc= 2.81 USER MOD Set 3.2: A 16 SER OG : rot 57:sc= 1.43 USER MOD Single : A 1 ASP N :NH3+ 175:sc= 1 (180deg=0.968) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 15 THR OG1 : rot 88:sc= 1.13 USER MOD Single : A 19 ASN :FLIP amide:sc= -2.11 F(o=-4.7,f=-2.1) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 HIS : no HD1:sc= -8.15! C(o=-8.1!,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.153 0.587 -0.278 1.00 0.00 N ATOM 2 CA ASP A 1 2.023 0.546 -1.469 1.00 0.00 C ATOM 3 C ASP A 1 2.497 -0.878 -1.677 1.00 0.00 C ATOM 4 O ASP A 1 2.520 -1.685 -0.766 1.00 0.00 O ATOM 5 CB ASP A 1 3.208 1.514 -1.282 1.00 0.00 C ATOM 6 CG ASP A 1 2.662 2.936 -1.008 1.00 0.00 C ATOM 7 OD1 ASP A 1 1.468 3.030 -0.740 1.00 0.00 O ATOM 8 OD2 ASP A 1 3.485 3.826 -1.076 1.00 0.00 O ATOM 0 H1 ASP A 1 0.889 1.572 -0.075 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.294 0.028 -0.456 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.662 0.189 0.537 1.00 0.00 H new ATOM 0 HA ASP A 1 1.472 0.864 -2.354 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.835 1.186 -0.453 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.835 1.517 -2.174 1.00 0.00 H new ATOM 15 N LYS A 2 2.856 -1.130 -2.902 1.00 0.00 N ATOM 16 CA LYS A 2 3.334 -2.461 -3.316 1.00 0.00 C ATOM 17 C LYS A 2 4.785 -2.365 -3.761 1.00 0.00 C ATOM 18 O LYS A 2 5.089 -1.904 -4.843 1.00 0.00 O ATOM 19 CB LYS A 2 2.385 -2.905 -4.424 1.00 0.00 C ATOM 20 CG LYS A 2 1.359 -3.997 -3.936 1.00 0.00 C ATOM 21 CD LYS A 2 0.663 -3.557 -2.618 1.00 0.00 C ATOM 22 CE LYS A 2 -0.659 -4.330 -2.406 1.00 0.00 C ATOM 23 NZ LYS A 2 -1.229 -3.963 -1.072 1.00 0.00 N ATOM 0 H LYS A 2 2.834 -0.440 -3.653 1.00 0.00 H new ATOM 0 HA LYS A 2 3.326 -3.197 -2.512 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.839 -2.039 -4.799 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.965 -3.302 -5.257 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.609 -4.167 -4.708 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.877 -4.944 -3.780 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.330 -3.732 -1.774 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.462 -2.486 -2.649 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -1.368 -4.088 -3.198 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.479 -5.404 -2.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -2.119 -4.479 -0.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -0.552 -4.215 -0.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.413 -2.940 -1.043 1.00 0.00 H new ATOM 37 N LEU A 3 5.641 -2.803 -2.870 1.00 0.00 N ATOM 38 CA LEU A 3 7.098 -2.775 -3.159 1.00 0.00 C ATOM 39 C LEU A 3 7.367 -3.554 -4.454 1.00 0.00 C ATOM 40 O LEU A 3 6.547 -4.338 -4.911 1.00 0.00 O ATOM 41 CB LEU A 3 7.871 -3.406 -1.955 1.00 0.00 C ATOM 42 CG LEU A 3 9.398 -3.040 -2.058 1.00 0.00 C ATOM 43 CD1 LEU A 3 9.939 -2.734 -0.683 1.00 0.00 C ATOM 44 CD2 LEU A 3 10.217 -4.191 -2.594 1.00 0.00 C ATOM 0 H LEU A 3 5.388 -3.178 -1.956 1.00 0.00 H new ATOM 0 HA LEU A 3 7.441 -1.749 -3.292 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.461 -3.039 -1.014 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.745 -4.489 -1.956 1.00 0.00 H new ATOM 0 HG LEU A 3 9.473 -2.185 -2.730 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.997 -2.481 -0.756 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.393 -1.893 -0.256 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.819 -3.607 -0.042 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.265 -3.897 -2.649 1.00 0.00 H new ATOM 0 HD22 LEU A 3 10.116 -5.050 -1.930 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.862 -4.458 -3.589 1.00 0.00 H new ATOM 56 N ILE A 4 8.525 -3.288 -4.980 1.00 0.00 N ATOM 57 CA ILE A 4 8.968 -3.938 -6.228 1.00 0.00 C ATOM 58 C ILE A 4 10.404 -4.433 -6.100 1.00 0.00 C ATOM 59 O ILE A 4 10.712 -5.551 -6.473 1.00 0.00 O ATOM 60 CB ILE A 4 8.790 -2.900 -7.354 1.00 0.00 C ATOM 61 CG1 ILE A 4 9.130 -1.483 -6.879 1.00 0.00 C ATOM 62 CG2 ILE A 4 7.349 -2.944 -7.799 1.00 0.00 C ATOM 63 CD1 ILE A 4 9.063 -0.550 -8.064 1.00 0.00 C ATOM 0 H ILE A 4 9.196 -2.630 -4.583 1.00 0.00 H new ATOM 0 HA ILE A 4 8.376 -4.825 -6.452 1.00 0.00 H new ATOM 0 HB ILE A 4 9.468 -3.144 -8.172 1.00 0.00 H new ATOM 0 HG12 ILE A 4 8.430 -1.165 -6.107 1.00 0.00 H new ATOM 0 HG13 ILE A 4 10.126 -1.461 -6.436 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.192 -2.218 -8.597 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.112 -3.943 -8.165 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.701 -2.703 -6.957 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.303 0.464 -7.743 1.00 0.00 H new ATOM 0 HD12 ILE A 4 9.780 -0.870 -8.820 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.058 -0.569 -8.486 1.00 0.00 H new ATOM 75 N GLY A 5 11.224 -3.569 -5.563 1.00 0.00 N ATOM 76 CA GLY A 5 12.651 -3.908 -5.379 1.00 0.00 C ATOM 77 C GLY A 5 13.412 -2.688 -4.869 1.00 0.00 C ATOM 78 O GLY A 5 12.864 -1.843 -4.170 1.00 0.00 O ATOM 0 H GLY A 5 10.957 -2.638 -5.244 1.00 0.00 H new ATOM 0 HA2 GLY A 5 12.750 -4.731 -4.672 1.00 0.00 H new ATOM 0 HA3 GLY A 5 13.078 -4.246 -6.323 1.00 0.00 H new ATOM 82 N SER A 6 14.667 -2.634 -5.261 1.00 0.00 N ATOM 83 CA SER A 6 15.524 -1.498 -4.825 1.00 0.00 C ATOM 84 C SER A 6 15.649 -0.500 -5.961 1.00 0.00 C ATOM 85 O SER A 6 15.507 -0.838 -7.115 1.00 0.00 O ATOM 86 CB SER A 6 16.946 -1.983 -4.455 1.00 0.00 C ATOM 87 OG SER A 6 17.158 -1.635 -3.088 1.00 0.00 O ATOM 0 H SER A 6 15.124 -3.323 -5.858 1.00 0.00 H new ATOM 0 HA SER A 6 15.060 -1.041 -3.951 1.00 0.00 H new ATOM 0 HB2 SER A 6 17.037 -3.060 -4.598 1.00 0.00 H new ATOM 0 HB3 SER A 6 17.693 -1.512 -5.094 1.00 0.00 H new ATOM 0 HG SER A 6 16.300 -1.414 -2.670 1.00 0.00 H new ATOM 93 N CYS A 7 15.929 0.717 -5.593 1.00 0.00 N ATOM 94 CA CYS A 7 16.081 1.819 -6.581 1.00 0.00 C ATOM 95 C CYS A 7 17.462 2.440 -6.373 1.00 0.00 C ATOM 96 O CYS A 7 17.610 3.644 -6.263 1.00 0.00 O ATOM 97 CB CYS A 7 14.971 2.868 -6.343 1.00 0.00 C ATOM 98 SG CYS A 7 15.003 4.356 -7.378 1.00 0.00 S ATOM 0 H CYS A 7 16.062 1.001 -4.622 1.00 0.00 H new ATOM 0 HA CYS A 7 15.992 1.450 -7.603 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.007 2.379 -6.485 1.00 0.00 H new ATOM 0 HB3 CYS A 7 15.020 3.181 -5.300 1.00 0.00 H new ATOM 103 N VAL A 8 18.444 1.573 -6.308 1.00 0.00 N ATOM 104 CA VAL A 8 19.846 2.038 -6.110 1.00 0.00 C ATOM 105 C VAL A 8 20.714 1.465 -7.236 1.00 0.00 C ATOM 106 O VAL A 8 20.851 0.261 -7.379 1.00 0.00 O ATOM 107 CB VAL A 8 20.350 1.552 -4.714 1.00 0.00 C ATOM 108 CG1 VAL A 8 21.761 2.021 -4.457 1.00 0.00 C ATOM 109 CG2 VAL A 8 19.459 2.064 -3.610 1.00 0.00 C ATOM 0 H VAL A 8 18.331 0.562 -6.384 1.00 0.00 H new ATOM 0 HA VAL A 8 19.902 3.126 -6.139 1.00 0.00 H new ATOM 0 HB VAL A 8 20.325 0.462 -4.724 1.00 0.00 H new ATOM 0 HG11 VAL A 8 22.089 1.670 -3.479 1.00 0.00 H new ATOM 0 HG12 VAL A 8 22.423 1.622 -5.226 1.00 0.00 H new ATOM 0 HG13 VAL A 8 21.792 3.110 -4.480 1.00 0.00 H new ATOM 0 HG21 VAL A 8 19.832 1.711 -2.648 1.00 0.00 H new ATOM 0 HG22 VAL A 8 19.456 3.154 -3.621 1.00 0.00 H new ATOM 0 HG23 VAL A 8 18.444 1.697 -3.762 1.00 0.00 H new ATOM 119 N TRP A 9 21.289 2.358 -7.998 1.00 0.00 N ATOM 120 CA TRP A 9 22.158 1.955 -9.135 1.00 0.00 C ATOM 121 C TRP A 9 23.474 1.454 -8.535 1.00 0.00 C ATOM 122 O TRP A 9 24.357 2.231 -8.230 1.00 0.00 O ATOM 123 CB TRP A 9 22.408 3.190 -10.059 1.00 0.00 C ATOM 124 CG TRP A 9 22.152 2.873 -11.545 1.00 0.00 C ATOM 125 CD1 TRP A 9 21.530 3.755 -12.378 1.00 0.00 C ATOM 126 CD2 TRP A 9 22.472 1.746 -12.241 1.00 0.00 C ATOM 127 NE1 TRP A 9 21.508 3.110 -13.528 1.00 0.00 N ATOM 128 CE2 TRP A 9 22.044 1.902 -13.558 1.00 0.00 C ATOM 129 CE3 TRP A 9 23.109 0.554 -11.886 1.00 0.00 C ATOM 130 CZ2 TRP A 9 22.241 0.900 -14.503 1.00 0.00 C ATOM 131 CZ3 TRP A 9 23.310 -0.454 -12.829 1.00 0.00 C ATOM 132 CH2 TRP A 9 22.876 -0.281 -14.139 1.00 0.00 C ATOM 0 H TRP A 9 21.189 3.366 -7.876 1.00 0.00 H new ATOM 0 HA TRP A 9 21.695 1.173 -9.737 1.00 0.00 H new ATOM 0 HB2 TRP A 9 21.760 4.010 -9.748 1.00 0.00 H new ATOM 0 HB3 TRP A 9 23.436 3.531 -9.935 1.00 0.00 H new ATOM 0 HD1 TRP A 9 21.149 4.740 -12.152 1.00 0.00 H new ATOM 0 HE1 TRP A 9 21.094 3.527 -14.362 1.00 0.00 H new ATOM 0 HE3 TRP A 9 23.449 0.412 -10.871 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 21.901 1.040 -15.518 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 23.804 -1.371 -12.541 1.00 0.00 H new ATOM 0 HH2 TRP A 9 23.032 -1.061 -14.870 1.00 0.00 H new ATOM 143 N GLY A 10 23.550 0.159 -8.383 1.00 0.00 N ATOM 144 CA GLY A 10 24.768 -0.480 -7.810 1.00 0.00 C ATOM 145 C GLY A 10 24.387 -1.458 -6.708 1.00 0.00 C ATOM 146 O GLY A 10 25.225 -2.213 -6.248 1.00 0.00 O ATOM 0 H GLY A 10 22.807 -0.492 -8.636 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.316 -1.002 -8.595 1.00 0.00 H new ATOM 0 HA3 GLY A 10 25.434 0.285 -7.411 1.00 0.00 H new ATOM 150 N ALA A 11 23.137 -1.427 -6.321 1.00 0.00 N ATOM 151 CA ALA A 11 22.660 -2.339 -5.251 1.00 0.00 C ATOM 152 C ALA A 11 22.026 -3.566 -5.904 1.00 0.00 C ATOM 153 O ALA A 11 21.907 -3.650 -7.114 1.00 0.00 O ATOM 154 CB ALA A 11 21.624 -1.638 -4.411 1.00 0.00 C ATOM 0 H ALA A 11 22.427 -0.804 -6.705 1.00 0.00 H new ATOM 0 HA ALA A 11 23.497 -2.635 -4.618 1.00 0.00 H new ATOM 0 HB1 ALA A 11 21.276 -2.310 -3.627 1.00 0.00 H new ATOM 0 HB2 ALA A 11 22.063 -0.749 -3.959 1.00 0.00 H new ATOM 0 HB3 ALA A 11 20.782 -1.347 -5.039 1.00 0.00 H new ATOM 160 N VAL A 12 21.627 -4.478 -5.056 1.00 0.00 N ATOM 161 CA VAL A 12 20.995 -5.739 -5.525 1.00 0.00 C ATOM 162 C VAL A 12 19.521 -5.455 -5.795 1.00 0.00 C ATOM 163 O VAL A 12 19.001 -4.420 -5.421 1.00 0.00 O ATOM 164 CB VAL A 12 21.134 -6.840 -4.426 1.00 0.00 C ATOM 165 CG1 VAL A 12 20.935 -8.237 -4.970 1.00 0.00 C ATOM 166 CG2 VAL A 12 22.467 -6.767 -3.718 1.00 0.00 C ATOM 0 H VAL A 12 21.715 -4.397 -4.043 1.00 0.00 H new ATOM 0 HA VAL A 12 21.483 -6.094 -6.433 1.00 0.00 H new ATOM 0 HB VAL A 12 20.338 -6.635 -3.710 1.00 0.00 H new ATOM 0 HG11 VAL A 12 21.043 -8.961 -4.162 1.00 0.00 H new ATOM 0 HG12 VAL A 12 19.938 -8.321 -5.401 1.00 0.00 H new ATOM 0 HG13 VAL A 12 21.681 -8.438 -5.739 1.00 0.00 H new ATOM 0 HG21 VAL A 12 22.521 -7.550 -2.962 1.00 0.00 H new ATOM 0 HG22 VAL A 12 23.271 -6.904 -4.441 1.00 0.00 H new ATOM 0 HG23 VAL A 12 22.572 -5.793 -3.239 1.00 0.00 H new ATOM 176 N ASN A 13 18.903 -6.411 -6.438 1.00 0.00 N ATOM 177 CA ASN A 13 17.461 -6.320 -6.809 1.00 0.00 C ATOM 178 C ASN A 13 17.180 -4.899 -7.327 1.00 0.00 C ATOM 179 O ASN A 13 16.080 -4.393 -7.181 1.00 0.00 O ATOM 180 CB ASN A 13 16.564 -6.604 -5.579 1.00 0.00 C ATOM 181 CG ASN A 13 17.150 -7.714 -4.708 1.00 0.00 C ATOM 182 OD1 ASN A 13 17.912 -7.450 -3.803 1.00 0.00 O ATOM 183 ND2 ASN A 13 16.853 -8.961 -4.924 1.00 0.00 N ATOM 0 H ASN A 13 19.354 -7.278 -6.730 1.00 0.00 H new ATOM 0 HA ASN A 13 17.238 -7.060 -7.578 1.00 0.00 H new ATOM 0 HB2 ASN A 13 16.455 -5.695 -4.988 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.566 -6.889 -5.912 1.00 0.00 H new ATOM 0 HD21 ASN A 13 17.259 -9.691 -4.338 1.00 0.00 H new ATOM 0 HD22 ASN A 13 16.214 -9.210 -5.679 1.00 0.00 H new ATOM 190 N TYR A 14 18.205 -4.327 -7.910 1.00 0.00 N ATOM 191 CA TYR A 14 18.098 -2.960 -8.465 1.00 0.00 C ATOM 192 C TYR A 14 16.908 -2.886 -9.423 1.00 0.00 C ATOM 193 O TYR A 14 16.669 -3.815 -10.172 1.00 0.00 O ATOM 194 CB TYR A 14 19.445 -2.652 -9.157 1.00 0.00 C ATOM 195 CG TYR A 14 19.372 -1.380 -10.014 1.00 0.00 C ATOM 196 CD1 TYR A 14 18.937 -0.178 -9.492 1.00 0.00 C ATOM 197 CD2 TYR A 14 19.755 -1.434 -11.338 1.00 0.00 C ATOM 198 CE1 TYR A 14 18.884 0.947 -10.282 1.00 0.00 C ATOM 199 CE2 TYR A 14 19.701 -0.310 -12.125 1.00 0.00 C ATOM 200 CZ TYR A 14 19.267 0.881 -11.600 1.00 0.00 C ATOM 201 OH TYR A 14 19.216 2.001 -12.396 1.00 0.00 O ATOM 0 H TYR A 14 19.120 -4.763 -8.022 1.00 0.00 H new ATOM 0 HA TYR A 14 17.915 -2.213 -7.693 1.00 0.00 H new ATOM 0 HB2 TYR A 14 20.223 -2.537 -8.402 1.00 0.00 H new ATOM 0 HB3 TYR A 14 19.732 -3.496 -9.784 1.00 0.00 H new ATOM 0 HD1 TYR A 14 18.636 -0.121 -8.456 1.00 0.00 H new ATOM 0 HD2 TYR A 14 20.100 -2.367 -11.759 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.541 1.883 -9.866 1.00 0.00 H new ATOM 0 HE2 TYR A 14 20.001 -0.364 -13.161 1.00 0.00 H new ATOM 0 HH TYR A 14 20.119 2.223 -12.707 1.00 0.00 H new ATOM 211 N THR A 15 16.213 -1.784 -9.362 1.00 0.00 N ATOM 212 CA THR A 15 15.042 -1.600 -10.238 1.00 0.00 C ATOM 213 C THR A 15 15.481 -0.997 -11.561 1.00 0.00 C ATOM 214 O THR A 15 15.514 -1.709 -12.543 1.00 0.00 O ATOM 215 CB THR A 15 14.044 -0.719 -9.459 1.00 0.00 C ATOM 216 OG1 THR A 15 13.450 -1.599 -8.515 1.00 0.00 O ATOM 217 CG2 THR A 15 12.852 -0.249 -10.246 1.00 0.00 C ATOM 0 H THR A 15 16.414 -1.004 -8.737 1.00 0.00 H new ATOM 0 HA THR A 15 14.555 -2.541 -10.493 1.00 0.00 H new ATOM 0 HB THR A 15 14.600 0.147 -9.100 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.993 -1.619 -7.699 1.00 0.00 H new ATOM 0 HG21 THR A 15 12.213 0.362 -9.608 1.00 0.00 H new ATOM 0 HG22 THR A 15 13.188 0.343 -11.097 1.00 0.00 H new ATOM 0 HG23 THR A 15 12.289 -1.111 -10.604 1.00 0.00 H new ATOM 225 N SER A 16 15.805 0.272 -11.580 1.00 0.00 N ATOM 226 CA SER A 16 16.251 0.958 -12.832 1.00 0.00 C ATOM 227 C SER A 16 15.023 1.525 -13.532 1.00 0.00 C ATOM 228 O SER A 16 15.076 2.593 -14.113 1.00 0.00 O ATOM 229 CB SER A 16 16.964 -0.007 -13.842 1.00 0.00 C ATOM 230 OG SER A 16 17.913 0.821 -14.501 1.00 0.00 O ATOM 0 H SER A 16 15.778 0.876 -10.759 1.00 0.00 H new ATOM 0 HA SER A 16 16.964 1.728 -12.539 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.448 -0.836 -13.327 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.255 -0.440 -14.547 1.00 0.00 H new ATOM 0 HG SER A 16 18.508 1.229 -13.838 1.00 0.00 H new ATOM 236 N ASP A 17 13.953 0.782 -13.484 1.00 0.00 N ATOM 237 CA ASP A 17 12.685 1.208 -14.112 1.00 0.00 C ATOM 238 C ASP A 17 11.521 0.879 -13.192 1.00 0.00 C ATOM 239 O ASP A 17 10.773 -0.032 -13.453 1.00 0.00 O ATOM 240 CB ASP A 17 12.586 0.489 -15.479 1.00 0.00 C ATOM 241 CG ASP A 17 12.774 -1.034 -15.396 1.00 0.00 C ATOM 242 OD1 ASP A 17 13.945 -1.364 -15.327 1.00 0.00 O ATOM 243 OD2 ASP A 17 11.789 -1.756 -15.409 1.00 0.00 O ATOM 0 H ASP A 17 13.910 -0.126 -13.022 1.00 0.00 H new ATOM 0 HA ASP A 17 12.654 2.285 -14.275 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.612 0.702 -15.921 1.00 0.00 H new ATOM 0 HB3 ASP A 17 13.338 0.902 -16.151 1.00 0.00 H new ATOM 248 N CYS A 18 11.398 1.630 -12.125 1.00 0.00 N ATOM 249 CA CYS A 18 10.301 1.408 -11.143 1.00 0.00 C ATOM 250 C CYS A 18 9.018 1.142 -11.930 1.00 0.00 C ATOM 251 O CYS A 18 8.552 0.020 -11.974 1.00 0.00 O ATOM 252 CB CYS A 18 10.315 2.676 -10.275 1.00 0.00 C ATOM 253 SG CYS A 18 10.064 2.521 -8.491 1.00 0.00 S ATOM 0 H CYS A 18 12.025 2.400 -11.893 1.00 0.00 H new ATOM 0 HA CYS A 18 10.402 0.545 -10.485 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.274 3.170 -10.430 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.545 3.346 -10.659 1.00 0.00 H new ATOM 258 N ASN A 19 8.477 2.173 -12.534 1.00 0.00 N ATOM 259 CA ASN A 19 7.237 2.039 -13.346 1.00 0.00 C ATOM 260 C ASN A 19 7.286 0.729 -14.131 1.00 0.00 C ATOM 261 O ASN A 19 6.271 0.118 -14.380 1.00 0.00 O ATOM 262 CB ASN A 19 7.116 3.161 -14.360 1.00 0.00 C ATOM 263 CG ASN A 19 5.651 3.216 -14.803 1.00 0.00 C ATOM 264 OD1 ASN A 19 5.138 2.229 -15.464 1.00 0.00 O flip ATOM 265 ND2 ASN A 19 4.943 4.164 -14.547 1.00 0.00 N flip ATOM 0 H ASN A 19 8.855 3.120 -12.494 1.00 0.00 H new ATOM 0 HA ASN A 19 6.390 2.069 -12.660 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.421 4.111 -13.921 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.769 2.980 -15.214 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.320 4.956 -14.027 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.969 4.170 -14.851 1.00 0.00 H new ATOM 272 N GLY A 20 8.476 0.356 -14.500 1.00 0.00 N ATOM 273 CA GLY A 20 8.687 -0.900 -15.271 1.00 0.00 C ATOM 274 C GLY A 20 8.449 -2.110 -14.371 1.00 0.00 C ATOM 275 O GLY A 20 7.574 -2.910 -14.639 1.00 0.00 O ATOM 0 H GLY A 20 9.329 0.878 -14.297 1.00 0.00 H new ATOM 0 HA2 GLY A 20 8.009 -0.931 -16.124 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.701 -0.926 -15.669 1.00 0.00 H new ATOM 279 N GLU A 21 9.215 -2.214 -13.323 1.00 0.00 N ATOM 280 CA GLU A 21 9.090 -3.337 -12.359 1.00 0.00 C ATOM 281 C GLU A 21 7.668 -3.427 -11.824 1.00 0.00 C ATOM 282 O GLU A 21 7.161 -4.487 -11.509 1.00 0.00 O ATOM 283 CB GLU A 21 10.039 -3.098 -11.209 1.00 0.00 C ATOM 284 CG GLU A 21 9.992 -4.289 -10.192 1.00 0.00 C ATOM 285 CD GLU A 21 10.202 -5.684 -10.795 1.00 0.00 C ATOM 286 OE1 GLU A 21 10.681 -5.799 -11.908 1.00 0.00 O ATOM 287 OE2 GLU A 21 9.852 -6.601 -10.064 1.00 0.00 O ATOM 0 H GLU A 21 9.947 -1.543 -13.089 1.00 0.00 H new ATOM 0 HA GLU A 21 9.332 -4.271 -12.866 1.00 0.00 H new ATOM 0 HB2 GLU A 21 11.054 -2.977 -11.588 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.776 -2.170 -10.701 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.754 -4.123 -9.431 1.00 0.00 H new ATOM 0 HG3 GLU A 21 9.027 -4.273 -9.686 1.00 0.00 H new ATOM 294 N CYS A 22 7.063 -2.277 -11.728 1.00 0.00 N ATOM 295 CA CYS A 22 5.673 -2.181 -11.223 1.00 0.00 C ATOM 296 C CYS A 22 4.735 -2.650 -12.327 1.00 0.00 C ATOM 297 O CYS A 22 3.821 -3.402 -12.044 1.00 0.00 O ATOM 298 CB CYS A 22 5.360 -0.728 -10.825 1.00 0.00 C ATOM 299 SG CYS A 22 5.764 -0.219 -9.130 1.00 0.00 S ATOM 0 H CYS A 22 7.485 -1.384 -11.984 1.00 0.00 H new ATOM 0 HA CYS A 22 5.543 -2.806 -10.340 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.893 -0.069 -11.510 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.295 -0.558 -10.983 1.00 0.00 H new ATOM 304 N LEU A 23 4.977 -2.195 -13.534 1.00 0.00 N ATOM 305 CA LEU A 23 4.147 -2.586 -14.691 1.00 0.00 C ATOM 306 C LEU A 23 4.294 -4.087 -14.896 1.00 0.00 C ATOM 307 O LEU A 23 3.377 -4.740 -15.354 1.00 0.00 O ATOM 308 CB LEU A 23 4.638 -1.873 -15.940 1.00 0.00 C ATOM 309 CG LEU A 23 3.979 -0.494 -16.179 1.00 0.00 C ATOM 310 CD1 LEU A 23 4.659 0.123 -17.378 1.00 0.00 C ATOM 311 CD2 LEU A 23 2.512 -0.651 -16.499 1.00 0.00 C ATOM 0 H LEU A 23 5.737 -1.553 -13.759 1.00 0.00 H new ATOM 0 HA LEU A 23 3.106 -2.319 -14.508 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.718 -1.741 -15.869 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.451 -2.508 -16.806 1.00 0.00 H new ATOM 0 HG LEU A 23 4.079 0.122 -15.285 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.222 1.101 -17.581 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.724 0.237 -17.174 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.523 -0.523 -18.246 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.068 0.331 -16.663 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.399 -1.256 -17.399 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.008 -1.142 -15.666 1.00 0.00 H new ATOM 323 N LEU A 24 5.464 -4.575 -14.558 1.00 0.00 N ATOM 324 CA LEU A 24 5.775 -6.021 -14.689 1.00 0.00 C ATOM 325 C LEU A 24 4.840 -6.839 -13.796 1.00 0.00 C ATOM 326 O LEU A 24 4.504 -7.971 -14.066 1.00 0.00 O ATOM 327 CB LEU A 24 7.244 -6.203 -14.280 1.00 0.00 C ATOM 328 CG LEU A 24 8.105 -6.657 -15.473 1.00 0.00 C ATOM 329 CD1 LEU A 24 9.555 -6.675 -15.052 1.00 0.00 C ATOM 330 CD2 LEU A 24 7.713 -8.048 -15.915 1.00 0.00 C ATOM 0 H LEU A 24 6.230 -4.012 -14.189 1.00 0.00 H new ATOM 0 HA LEU A 24 5.627 -6.370 -15.711 1.00 0.00 H new ATOM 0 HB2 LEU A 24 7.633 -5.264 -13.885 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.312 -6.939 -13.479 1.00 0.00 H new ATOM 0 HG LEU A 24 7.951 -5.964 -16.300 1.00 0.00 H new ATOM 0 HD11 LEU A 24 10.173 -6.995 -15.890 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.856 -5.675 -14.741 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.684 -7.368 -14.221 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.333 -8.350 -16.759 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.857 -8.746 -15.090 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.665 -8.053 -16.215 1.00 0.00 H new ATOM 342 N ARG A 25 4.482 -6.215 -12.722 1.00 0.00 N ATOM 343 CA ARG A 25 3.567 -6.812 -11.713 1.00 0.00 C ATOM 344 C ARG A 25 2.107 -6.410 -11.981 1.00 0.00 C ATOM 345 O ARG A 25 1.199 -6.860 -11.301 1.00 0.00 O ATOM 346 CB ARG A 25 4.079 -6.317 -10.348 1.00 0.00 C ATOM 347 CG ARG A 25 5.499 -6.813 -10.073 1.00 0.00 C ATOM 348 CD ARG A 25 5.965 -6.047 -8.834 1.00 0.00 C ATOM 349 NE ARG A 25 7.416 -6.321 -8.647 1.00 0.00 N ATOM 350 CZ ARG A 25 7.907 -6.877 -7.567 1.00 0.00 C ATOM 351 NH1 ARG A 25 7.329 -6.661 -6.412 1.00 0.00 N ATOM 352 NH2 ARG A 25 8.962 -7.616 -7.707 1.00 0.00 N ATOM 0 H ARG A 25 4.798 -5.274 -12.488 1.00 0.00 H new ATOM 0 HA ARG A 25 3.569 -7.901 -11.750 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.061 -5.227 -10.324 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.411 -6.664 -9.559 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.512 -7.889 -9.898 1.00 0.00 H new ATOM 0 HG3 ARG A 25 6.154 -6.621 -10.923 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.791 -4.978 -8.958 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.401 -6.362 -7.956 1.00 0.00 H new ATOM 0 HE ARG A 25 8.059 -6.064 -9.396 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.504 -6.064 -6.358 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.704 -7.090 -5.566 1.00 0.00 H new ATOM 0 HH21 ARG A 25 9.376 -7.745 -8.630 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.379 -8.069 -6.894 1.00 0.00 H new ATOM 366 N GLY A 26 1.929 -5.567 -12.968 1.00 0.00 N ATOM 367 CA GLY A 26 0.563 -5.097 -13.334 1.00 0.00 C ATOM 368 C GLY A 26 0.137 -3.956 -12.417 1.00 0.00 C ATOM 369 O GLY A 26 -1.020 -3.574 -12.395 1.00 0.00 O ATOM 0 H GLY A 26 2.681 -5.182 -13.540 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.551 -4.764 -14.372 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.146 -5.921 -13.256 1.00 0.00 H new ATOM 373 N TYR A 27 1.096 -3.434 -11.696 1.00 0.00 N ATOM 374 CA TYR A 27 0.779 -2.323 -10.771 1.00 0.00 C ATOM 375 C TYR A 27 0.722 -1.002 -11.529 1.00 0.00 C ATOM 376 O TYR A 27 1.204 -0.884 -12.644 1.00 0.00 O ATOM 377 CB TYR A 27 1.854 -2.366 -9.648 1.00 0.00 C ATOM 378 CG TYR A 27 1.558 -3.529 -8.649 1.00 0.00 C ATOM 379 CD1 TYR A 27 0.350 -4.223 -8.630 1.00 0.00 C ATOM 380 CD2 TYR A 27 2.510 -3.892 -7.716 1.00 0.00 C ATOM 381 CE1 TYR A 27 0.107 -5.222 -7.722 1.00 0.00 C ATOM 382 CE2 TYR A 27 2.257 -4.901 -6.805 1.00 0.00 C ATOM 383 CZ TYR A 27 1.053 -5.569 -6.802 1.00 0.00 C ATOM 384 OH TYR A 27 0.780 -6.553 -5.875 1.00 0.00 O ATOM 0 H TYR A 27 2.072 -3.730 -11.712 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.207 -2.423 -10.317 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.842 -2.500 -10.088 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.869 -1.416 -9.114 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.415 -3.968 -9.349 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.462 -3.382 -7.698 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.841 -5.738 -7.735 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.016 -5.169 -6.085 1.00 0.00 H new ATOM 0 HH TYR A 27 1.559 -6.680 -5.294 1.00 0.00 H new ATOM 394 N LYS A 28 0.107 -0.048 -10.877 1.00 0.00 N ATOM 395 CA LYS A 28 -0.036 1.288 -11.499 1.00 0.00 C ATOM 396 C LYS A 28 1.261 2.063 -11.349 1.00 0.00 C ATOM 397 O LYS A 28 2.110 1.701 -10.555 1.00 0.00 O ATOM 398 CB LYS A 28 -1.214 2.037 -10.812 1.00 0.00 C ATOM 399 CG LYS A 28 -2.538 1.237 -11.052 1.00 0.00 C ATOM 400 CD LYS A 28 -3.081 0.618 -9.734 1.00 0.00 C ATOM 401 CE LYS A 28 -3.889 1.667 -8.936 1.00 0.00 C ATOM 402 NZ LYS A 28 -4.388 1.068 -7.663 1.00 0.00 N ATOM 0 H LYS A 28 -0.298 -0.143 -9.946 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.251 1.189 -12.563 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.024 2.138 -9.743 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.305 3.045 -11.216 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.291 1.899 -11.481 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.358 0.445 -11.779 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -3.713 -0.240 -9.962 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.252 0.252 -9.129 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.263 2.532 -8.719 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.728 2.023 -9.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.543 1.821 -6.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.284 0.570 -7.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.685 0.395 -7.297 1.00 0.00 H new ATOM 416 N GLY A 29 1.356 3.101 -12.144 1.00 0.00 N ATOM 417 CA GLY A 29 2.549 3.990 -12.146 1.00 0.00 C ATOM 418 C GLY A 29 3.158 4.067 -10.750 1.00 0.00 C ATOM 419 O GLY A 29 2.612 4.742 -9.899 1.00 0.00 O ATOM 0 H GLY A 29 0.632 3.372 -12.809 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.289 3.614 -12.852 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.266 4.988 -12.482 1.00 0.00 H new ATOM 423 N GLY A 30 4.260 3.385 -10.570 1.00 0.00 N ATOM 424 CA GLY A 30 4.916 3.398 -9.241 1.00 0.00 C ATOM 425 C GLY A 30 5.949 4.510 -9.187 1.00 0.00 C ATOM 426 O GLY A 30 5.955 5.397 -10.024 1.00 0.00 O ATOM 0 H GLY A 30 4.726 2.825 -11.284 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.171 3.543 -8.459 1.00 0.00 H new ATOM 0 HA3 GLY A 30 5.393 2.437 -9.052 1.00 0.00 H new ATOM 430 N HIS A 31 6.794 4.436 -8.188 1.00 0.00 N ATOM 431 CA HIS A 31 7.855 5.463 -8.032 1.00 0.00 C ATOM 432 C HIS A 31 8.923 4.953 -7.068 1.00 0.00 C ATOM 433 O HIS A 31 8.787 3.916 -6.445 1.00 0.00 O ATOM 434 CB HIS A 31 7.258 6.815 -7.516 1.00 0.00 C ATOM 435 CG HIS A 31 6.858 6.895 -6.026 1.00 0.00 C ATOM 436 ND1 HIS A 31 5.790 7.518 -5.606 1.00 0.00 N ATOM 437 CD2 HIS A 31 7.467 6.411 -4.868 1.00 0.00 C ATOM 438 CE1 HIS A 31 5.682 7.468 -4.318 1.00 0.00 C ATOM 439 NE2 HIS A 31 6.703 6.798 -3.883 1.00 0.00 N ATOM 0 H HIS A 31 6.790 3.706 -7.476 1.00 0.00 H new ATOM 0 HA HIS A 31 8.306 5.648 -9.007 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.987 7.601 -7.711 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.376 7.043 -8.114 1.00 0.00 H new ATOM 0 HD2 HIS A 31 8.379 5.837 -4.801 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.893 7.901 -3.720 1.00 0.00 H new ATOM 0 HE2 HIS A 31 6.885 6.599 -2.899 1.00 0.00 H new ATOM 448 N CYS A 32 9.974 5.724 -6.963 1.00 0.00 N ATOM 449 CA CYS A 32 11.096 5.352 -6.063 1.00 0.00 C ATOM 450 C CYS A 32 10.937 6.112 -4.769 1.00 0.00 C ATOM 451 O CYS A 32 10.479 7.240 -4.795 1.00 0.00 O ATOM 452 CB CYS A 32 12.450 5.732 -6.686 1.00 0.00 C ATOM 453 SG CYS A 32 13.120 4.706 -8.017 1.00 0.00 S ATOM 0 H CYS A 32 10.100 6.601 -7.468 1.00 0.00 H new ATOM 0 HA CYS A 32 11.075 4.275 -5.898 1.00 0.00 H new ATOM 0 HB2 CYS A 32 12.363 6.750 -7.066 1.00 0.00 H new ATOM 0 HB3 CYS A 32 13.187 5.753 -5.884 1.00 0.00 H new ATOM 458 N GLY A 33 11.340 5.464 -3.706 1.00 0.00 N ATOM 459 CA GLY A 33 11.241 6.069 -2.356 1.00 0.00 C ATOM 460 C GLY A 33 10.198 7.179 -2.302 1.00 0.00 C ATOM 461 O GLY A 33 9.046 6.950 -2.634 1.00 0.00 O ATOM 0 H GLY A 33 11.739 4.526 -3.723 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.986 5.297 -1.631 1.00 0.00 H new ATOM 0 HA3 GLY A 33 12.212 6.470 -2.066 1.00 0.00 H new ATOM 520 N VAL A 38 16.051 4.854 -0.793 1.00 0.00 N ATOM 521 CA VAL A 38 17.007 3.907 -1.404 1.00 0.00 C ATOM 522 C VAL A 38 16.249 2.633 -1.829 1.00 0.00 C ATOM 523 O VAL A 38 16.812 1.556 -1.781 1.00 0.00 O ATOM 524 CB VAL A 38 18.128 3.505 -0.361 1.00 0.00 C ATOM 525 CG1 VAL A 38 19.079 4.625 -0.010 1.00 0.00 C ATOM 526 CG2 VAL A 38 17.503 3.034 0.933 1.00 0.00 C ATOM 0 HA VAL A 38 17.473 4.383 -2.267 1.00 0.00 H new ATOM 0 HB VAL A 38 18.695 2.717 -0.856 1.00 0.00 H new ATOM 0 HG11 VAL A 38 19.815 4.266 0.709 1.00 0.00 H new ATOM 0 HG12 VAL A 38 19.589 4.965 -0.911 1.00 0.00 H new ATOM 0 HG13 VAL A 38 18.520 5.454 0.425 1.00 0.00 H new ATOM 0 HG21 VAL A 38 18.288 2.762 1.638 1.00 0.00 H new ATOM 0 HG22 VAL A 38 16.896 3.834 1.357 1.00 0.00 H new ATOM 0 HG23 VAL A 38 16.873 2.166 0.738 1.00 0.00 H new ATOM 536 N ASN A 39 15.006 2.781 -2.199 1.00 0.00 N ATOM 537 CA ASN A 39 14.192 1.622 -2.633 1.00 0.00 C ATOM 538 C ASN A 39 13.112 2.068 -3.601 1.00 0.00 C ATOM 539 O ASN A 39 12.946 3.250 -3.844 1.00 0.00 O ATOM 540 CB ASN A 39 13.525 0.942 -1.416 1.00 0.00 C ATOM 541 CG ASN A 39 14.475 -0.111 -0.851 1.00 0.00 C ATOM 542 OD1 ASN A 39 15.035 -0.883 -1.598 1.00 0.00 O ATOM 543 ND2 ASN A 39 14.701 -0.210 0.424 1.00 0.00 N ATOM 0 H ASN A 39 14.516 3.675 -2.217 1.00 0.00 H new ATOM 0 HA ASN A 39 14.855 0.912 -3.127 1.00 0.00 H new ATOM 0 HB2 ASN A 39 13.289 1.684 -0.653 1.00 0.00 H new ATOM 0 HB3 ASN A 39 12.584 0.479 -1.713 1.00 0.00 H new ATOM 0 HD21 ASN A 39 15.337 -0.926 0.775 1.00 0.00 H new ATOM 0 HD22 ASN A 39 14.242 0.428 1.074 1.00 0.00 H new ATOM 550 N CYS A 40 12.401 1.104 -4.131 1.00 0.00 N ATOM 551 CA CYS A 40 11.319 1.427 -5.078 1.00 0.00 C ATOM 552 C CYS A 40 10.027 0.813 -4.546 1.00 0.00 C ATOM 553 O CYS A 40 10.030 -0.231 -3.911 1.00 0.00 O ATOM 554 CB CYS A 40 11.739 0.881 -6.462 1.00 0.00 C ATOM 555 SG CYS A 40 11.908 2.140 -7.754 1.00 0.00 S ATOM 0 H CYS A 40 12.532 0.110 -3.942 1.00 0.00 H new ATOM 0 HA CYS A 40 11.144 2.498 -5.183 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.689 0.357 -6.358 1.00 0.00 H new ATOM 0 HB3 CYS A 40 11.003 0.145 -6.785 1.00 0.00 H new ATOM 560 N TRP A 41 8.946 1.498 -4.830 1.00 0.00 N ATOM 561 CA TRP A 41 7.609 1.034 -4.379 1.00 0.00 C ATOM 562 C TRP A 41 6.582 1.410 -5.437 1.00 0.00 C ATOM 563 O TRP A 41 6.823 2.285 -6.253 1.00 0.00 O ATOM 564 CB TRP A 41 7.185 1.712 -3.061 1.00 0.00 C ATOM 565 CG TRP A 41 8.206 1.487 -1.932 1.00 0.00 C ATOM 566 CD1 TRP A 41 9.448 2.048 -1.867 1.00 0.00 C ATOM 567 CD2 TRP A 41 8.018 0.707 -0.845 1.00 0.00 C ATOM 568 NE1 TRP A 41 9.934 1.570 -0.737 1.00 0.00 N ATOM 569 CE2 TRP A 41 9.156 0.754 -0.043 1.00 0.00 C ATOM 570 CE3 TRP A 41 6.926 -0.067 -0.454 1.00 0.00 C ATOM 571 CZ2 TRP A 41 9.208 0.030 1.148 1.00 0.00 C ATOM 572 CZ3 TRP A 41 6.976 -0.791 0.737 1.00 0.00 C ATOM 573 CH2 TRP A 41 8.115 -0.744 1.540 1.00 0.00 C ATOM 0 H TRP A 41 8.939 2.368 -5.362 1.00 0.00 H new ATOM 0 HA TRP A 41 7.663 -0.044 -4.224 1.00 0.00 H new ATOM 0 HB2 TRP A 41 7.063 2.782 -3.229 1.00 0.00 H new ATOM 0 HB3 TRP A 41 6.214 1.325 -2.752 1.00 0.00 H new ATOM 0 HD1 TRP A 41 9.919 2.720 -2.569 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.869 1.818 -0.412 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.042 -0.106 -1.073 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 10.093 0.068 1.766 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.130 -1.390 1.038 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.151 -1.305 2.462 1.00 0.00 H new ATOM 584 N CYS A 42 5.454 0.743 -5.389 1.00 0.00 N ATOM 585 CA CYS A 42 4.418 1.083 -6.396 1.00 0.00 C ATOM 586 C CYS A 42 3.486 2.127 -5.790 1.00 0.00 C ATOM 587 O CYS A 42 3.722 2.596 -4.692 1.00 0.00 O ATOM 588 CB CYS A 42 3.657 -0.192 -6.837 1.00 0.00 C ATOM 589 SG CYS A 42 4.652 -1.323 -7.845 1.00 0.00 S ATOM 0 H CYS A 42 5.217 0.008 -4.723 1.00 0.00 H new ATOM 0 HA CYS A 42 4.876 1.500 -7.293 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.308 -0.721 -5.950 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.772 0.101 -7.402 1.00 0.00 H new ATOM 594 N GLU A 43 2.468 2.467 -6.533 1.00 0.00 N ATOM 595 CA GLU A 43 1.489 3.480 -6.071 1.00 0.00 C ATOM 596 C GLU A 43 0.083 3.103 -6.512 1.00 0.00 C ATOM 597 O GLU A 43 -0.468 3.664 -7.442 1.00 0.00 O ATOM 598 CB GLU A 43 1.871 4.846 -6.642 1.00 0.00 C ATOM 599 CG GLU A 43 3.285 5.200 -6.177 1.00 0.00 C ATOM 600 CD GLU A 43 3.604 6.583 -6.693 1.00 0.00 C ATOM 601 OE1 GLU A 43 3.195 7.540 -6.056 1.00 0.00 O ATOM 602 OE2 GLU A 43 4.267 6.643 -7.709 1.00 0.00 O ATOM 0 H GLU A 43 2.274 2.076 -7.455 1.00 0.00 H new ATOM 0 HA GLU A 43 1.505 3.522 -4.982 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.827 4.825 -7.731 1.00 0.00 H new ATOM 0 HB3 GLU A 43 1.163 5.605 -6.309 1.00 0.00 H new ATOM 0 HG2 GLU A 43 3.348 5.174 -5.089 1.00 0.00 H new ATOM 0 HG3 GLU A 43 4.005 4.475 -6.556 1.00 0.00 H new ATOM 609 N THR A 44 -0.442 2.139 -5.808 1.00 0.00 N ATOM 610 CA THR A 44 -1.805 1.667 -6.120 1.00 0.00 C ATOM 611 C THR A 44 -2.850 2.447 -5.307 1.00 0.00 C ATOM 612 O THR A 44 -3.628 3.121 -5.956 1.00 0.00 O ATOM 613 CB THR A 44 -1.878 0.111 -5.833 1.00 0.00 C ATOM 614 OG1 THR A 44 -3.269 -0.186 -5.819 1.00 0.00 O ATOM 615 CG2 THR A 44 -1.368 -0.313 -4.474 1.00 0.00 C ATOM 616 OXT THR A 44 -2.818 2.299 -4.101 1.00 0.00 O ATOM 0 H THR A 44 0.019 1.663 -5.033 1.00 0.00 H new ATOM 0 HA THR A 44 -2.030 1.844 -7.172 1.00 0.00 H new ATOM 0 HB THR A 44 -1.267 -0.396 -6.580 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.398 -1.142 -5.647 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.459 -1.394 -4.372 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.321 -0.026 -4.372 1.00 0.00 H new ATOM 0 HG23 THR A 44 -1.955 0.175 -3.696 1.00 0.00 H new