USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 275 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 2 LYS NZ :NH3+ 180:sc= 0.214 (180deg=-0.0499) USER MOD Set 1.2: A 27 TYR OH : rot 30:sc= 0.078 USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 11:sc= 0.406 USER MOD Single : A 13 ASN : amide:sc= -3.44! K(o=-3.4!,f=-0.46) USER MOD Single : A 14 TYR OH : rot 71:sc= 1.63 USER MOD Single : A 15 THR OG1 : rot -114:sc= 1.45 USER MOD Single : A 16 SER OG : rot -52:sc= 0.226 USER MOD Single : A 17 ASN : amide:sc= -1.9! K(o=-1.9!,f=-0.13) USER MOD Single : A 19 ASN : amide:sc= -1.25 K(o=-1.3,f=-0.15) USER MOD Single : A 23 LYS NZ :NH3+ 168:sc= -0.031 (180deg=-0.203) USER MOD Single : A 28 LYS NZ :NH3+ -150:sc= 1.29 (180deg=0.795) USER MOD Single : A 31 HIS : no HD1:sc= 0.107 K(o=0.11,f=-5.9!) USER MOD Single : A 39 ASN : amide:sc= 0 X(o=0,f=-0.02) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 6.826 -2.519 -4.574 1.00 0.00 N ATOM 2 CA ASP A 1 5.570 -1.850 -4.158 1.00 0.00 C ATOM 3 C ASP A 1 4.474 -2.031 -5.202 1.00 0.00 C ATOM 4 O ASP A 1 4.655 -1.690 -6.371 1.00 0.00 O ATOM 5 CB ASP A 1 5.849 -0.359 -3.974 1.00 0.00 C ATOM 6 CG ASP A 1 6.679 -0.051 -2.746 1.00 0.00 C ATOM 7 OD1 ASP A 1 6.162 -0.192 -1.622 1.00 0.00 O ATOM 8 OD2 ASP A 1 7.855 0.347 -2.902 1.00 0.00 O ATOM 0 H1 ASP A 1 7.553 -2.378 -3.844 1.00 0.00 H new ATOM 0 H2 ASP A 1 6.653 -3.537 -4.698 1.00 0.00 H new ATOM 0 H3 ASP A 1 7.155 -2.112 -5.473 1.00 0.00 H new ATOM 0 HA ASP A 1 5.227 -2.298 -3.225 1.00 0.00 H new ATOM 0 HB2 ASP A 1 6.365 0.018 -4.857 1.00 0.00 H new ATOM 0 HB3 ASP A 1 4.901 0.175 -3.906 1.00 0.00 H new ATOM 15 N LYS A 2 3.333 -2.553 -4.775 1.00 0.00 N ATOM 16 CA LYS A 2 2.204 -2.755 -5.674 1.00 0.00 C ATOM 17 C LYS A 2 1.182 -1.638 -5.477 1.00 0.00 C ATOM 18 O LYS A 2 0.658 -1.460 -4.380 1.00 0.00 O ATOM 19 CB LYS A 2 1.556 -4.120 -5.417 1.00 0.00 C ATOM 20 CG LYS A 2 0.450 -4.476 -6.399 1.00 0.00 C ATOM 21 CD LYS A 2 0.981 -4.597 -7.818 1.00 0.00 C ATOM 22 CE LYS A 2 -0.116 -4.974 -8.803 1.00 0.00 C ATOM 23 NZ LYS A 2 -0.620 -6.355 -8.581 1.00 0.00 N ATOM 0 H LYS A 2 3.164 -2.844 -3.812 1.00 0.00 H new ATOM 0 HA LYS A 2 2.562 -2.732 -6.703 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.326 -4.890 -5.459 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.148 -4.132 -4.406 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -0.013 -5.417 -6.101 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.328 -3.713 -6.364 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.430 -3.651 -8.120 1.00 0.00 H new ATOM 0 HD3 LYS A 2 1.770 -5.349 -7.848 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.942 -4.269 -8.712 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.266 -4.888 -9.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -1.365 -6.568 -9.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.161 -7.032 -8.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.009 -6.432 -7.620 1.00 0.00 H new ATOM 37 N LEU A 3 0.910 -0.888 -6.533 1.00 0.00 N ATOM 38 CA LEU A 3 -0.043 0.213 -6.465 1.00 0.00 C ATOM 39 C LEU A 3 -1.476 -0.303 -6.447 1.00 0.00 C ATOM 40 O LEU A 3 -1.896 -1.023 -7.356 1.00 0.00 O ATOM 41 CB LEU A 3 0.160 1.153 -7.657 1.00 0.00 C ATOM 42 CG LEU A 3 -0.821 2.324 -7.745 1.00 0.00 C ATOM 43 CD1 LEU A 3 -0.729 3.195 -6.505 1.00 0.00 C ATOM 44 CD2 LEU A 3 -0.550 3.146 -8.995 1.00 0.00 C ATOM 0 H LEU A 3 1.336 -1.021 -7.450 1.00 0.00 H new ATOM 0 HA LEU A 3 0.133 0.760 -5.539 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.173 1.553 -7.614 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.086 0.569 -8.575 1.00 0.00 H new ATOM 0 HG LEU A 3 -1.833 1.923 -7.805 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.435 4.022 -6.588 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.969 2.600 -5.624 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.283 3.590 -6.412 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.255 3.976 -9.045 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.467 3.536 -8.961 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.668 2.516 -9.877 1.00 0.00 H new ATOM 56 N ILE A 4 -2.228 0.070 -5.418 1.00 0.00 N ATOM 57 CA ILE A 4 -3.619 -0.361 -5.303 1.00 0.00 C ATOM 58 C ILE A 4 -4.577 0.827 -5.251 1.00 0.00 C ATOM 59 O ILE A 4 -5.691 0.753 -5.766 1.00 0.00 O ATOM 60 CB ILE A 4 -3.858 -1.261 -4.070 1.00 0.00 C ATOM 61 CG1 ILE A 4 -3.504 -0.526 -2.774 1.00 0.00 C ATOM 62 CG2 ILE A 4 -3.054 -2.546 -4.193 1.00 0.00 C ATOM 63 CD1 ILE A 4 -3.969 -1.246 -1.526 1.00 0.00 C ATOM 0 H ILE A 4 -1.903 0.665 -4.656 1.00 0.00 H new ATOM 0 HA ILE A 4 -3.822 -0.945 -6.200 1.00 0.00 H new ATOM 0 HB ILE A 4 -4.918 -1.513 -4.032 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.423 -0.392 -2.725 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -3.948 0.469 -2.797 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -3.231 -3.171 -3.318 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -3.361 -3.083 -5.091 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -1.993 -2.306 -4.259 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -3.685 -0.669 -0.646 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -5.053 -1.357 -1.553 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -3.504 -2.231 -1.480 1.00 0.00 H new ATOM 75 N GLY A 5 -4.149 1.920 -4.630 1.00 0.00 N ATOM 76 CA GLY A 5 -5.001 3.087 -4.535 1.00 0.00 C ATOM 77 C GLY A 5 -4.241 4.330 -4.127 1.00 0.00 C ATOM 78 O GLY A 5 -3.053 4.463 -4.428 1.00 0.00 O ATOM 0 H GLY A 5 -3.232 2.018 -4.193 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.483 3.260 -5.497 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.793 2.896 -3.811 1.00 0.00 H new ATOM 82 N SER A 6 -4.918 5.241 -3.448 1.00 0.00 N ATOM 83 CA SER A 6 -4.301 6.482 -3.015 1.00 0.00 C ATOM 84 C SER A 6 -4.504 6.694 -1.515 1.00 0.00 C ATOM 85 O SER A 6 -5.615 6.552 -1.004 1.00 0.00 O ATOM 86 CB SER A 6 -4.902 7.647 -3.807 1.00 0.00 C ATOM 87 OG SER A 6 -4.117 8.821 -3.699 1.00 0.00 O ATOM 0 H SER A 6 -5.898 5.143 -3.184 1.00 0.00 H new ATOM 0 HA SER A 6 -3.228 6.432 -3.202 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.991 7.365 -4.856 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.910 7.850 -3.445 1.00 0.00 H new ATOM 0 HG SER A 6 -3.257 8.602 -3.282 1.00 0.00 H new ATOM 93 N CYS A 7 -3.421 7.026 -0.824 1.00 0.00 N ATOM 94 CA CYS A 7 -3.459 7.253 0.618 1.00 0.00 C ATOM 95 C CYS A 7 -4.057 8.623 0.936 1.00 0.00 C ATOM 96 O CYS A 7 -4.678 8.816 1.983 1.00 0.00 O ATOM 97 CB CYS A 7 -2.046 7.164 1.206 1.00 0.00 C ATOM 98 SG CYS A 7 -1.057 5.777 0.557 1.00 0.00 S ATOM 0 H CYS A 7 -2.498 7.145 -1.241 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.087 6.482 1.065 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.520 8.097 1.004 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.120 7.068 2.289 1.00 0.00 H new ATOM 103 N VAL A 8 -3.836 9.580 0.040 1.00 0.00 N ATOM 104 CA VAL A 8 -4.324 10.940 0.233 1.00 0.00 C ATOM 105 C VAL A 8 -5.843 11.035 0.077 1.00 0.00 C ATOM 106 O VAL A 8 -6.440 10.412 -0.807 1.00 0.00 O ATOM 107 CB VAL A 8 -3.634 11.932 -0.735 1.00 0.00 C ATOM 108 CG1 VAL A 8 -3.997 11.641 -2.182 1.00 0.00 C ATOM 109 CG2 VAL A 8 -3.976 13.370 -0.372 1.00 0.00 C ATOM 0 H VAL A 8 -3.321 9.438 -0.829 1.00 0.00 H new ATOM 0 HA VAL A 8 -4.071 11.214 1.257 1.00 0.00 H new ATOM 0 HB VAL A 8 -2.557 11.799 -0.630 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.495 12.356 -2.834 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.681 10.630 -2.440 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.076 11.727 -2.311 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -3.480 14.048 -1.066 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -5.055 13.514 -0.433 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -3.639 13.579 0.643 1.00 0.00 H new ATOM 119 N TRP A 9 -6.454 11.830 0.944 1.00 0.00 N ATOM 120 CA TRP A 9 -7.893 12.045 0.925 1.00 0.00 C ATOM 121 C TRP A 9 -8.286 12.840 -0.315 1.00 0.00 C ATOM 122 O TRP A 9 -7.510 13.667 -0.800 1.00 0.00 O ATOM 123 CB TRP A 9 -8.343 12.810 2.173 1.00 0.00 C ATOM 124 CG TRP A 9 -8.130 12.085 3.470 1.00 0.00 C ATOM 125 CD1 TRP A 9 -7.020 11.395 3.863 1.00 0.00 C ATOM 126 CD2 TRP A 9 -9.058 12.000 4.556 1.00 0.00 C ATOM 127 NE1 TRP A 9 -7.203 10.882 5.122 1.00 0.00 N ATOM 128 CE2 TRP A 9 -8.447 11.242 5.571 1.00 0.00 C ATOM 129 CE3 TRP A 9 -10.349 12.493 4.768 1.00 0.00 C ATOM 130 CZ2 TRP A 9 -9.083 10.964 6.777 1.00 0.00 C ATOM 131 CZ3 TRP A 9 -10.979 12.217 5.966 1.00 0.00 C ATOM 132 CH2 TRP A 9 -10.345 11.460 6.957 1.00 0.00 C ATOM 0 H TRP A 9 -5.967 12.343 1.679 1.00 0.00 H new ATOM 0 HA TRP A 9 -8.381 11.070 0.909 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -7.808 13.759 2.212 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -9.403 13.045 2.075 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -6.127 11.271 3.269 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -6.524 10.324 5.640 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -10.845 13.079 4.009 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -8.598 10.378 7.543 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -11.977 12.592 6.140 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -10.863 11.263 7.884 1.00 0.00 H new ATOM 143 N GLY A 10 -9.482 12.596 -0.825 1.00 0.00 N ATOM 144 CA GLY A 10 -9.941 13.309 -2.000 1.00 0.00 C ATOM 145 C GLY A 10 -9.922 12.446 -3.238 1.00 0.00 C ATOM 146 O GLY A 10 -10.833 12.510 -4.063 1.00 0.00 O ATOM 0 H GLY A 10 -10.144 11.918 -0.448 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.954 13.672 -1.829 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.311 14.184 -2.160 1.00 0.00 H new ATOM 150 N ALA A 11 -8.884 11.632 -3.366 1.00 0.00 N ATOM 151 CA ALA A 11 -8.742 10.743 -4.509 1.00 0.00 C ATOM 152 C ALA A 11 -9.903 9.758 -4.583 1.00 0.00 C ATOM 153 O ALA A 11 -10.429 9.329 -3.552 1.00 0.00 O ATOM 154 CB ALA A 11 -7.421 9.997 -4.434 1.00 0.00 C ATOM 0 H ALA A 11 -8.124 11.569 -2.688 1.00 0.00 H new ATOM 0 HA ALA A 11 -8.754 11.349 -5.415 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -7.327 9.335 -5.295 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -6.599 10.712 -4.435 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -7.388 9.407 -3.518 1.00 0.00 H new ATOM 160 N VAL A 12 -10.301 9.410 -5.800 1.00 0.00 N ATOM 161 CA VAL A 12 -11.400 8.477 -6.019 1.00 0.00 C ATOM 162 C VAL A 12 -11.114 7.142 -5.340 1.00 0.00 C ATOM 163 O VAL A 12 -11.927 6.646 -4.559 1.00 0.00 O ATOM 164 CB VAL A 12 -11.650 8.242 -7.524 1.00 0.00 C ATOM 165 CG1 VAL A 12 -12.745 7.209 -7.743 1.00 0.00 C ATOM 166 CG2 VAL A 12 -12.006 9.547 -8.214 1.00 0.00 C ATOM 0 H VAL A 12 -9.875 9.763 -6.657 1.00 0.00 H new ATOM 0 HA VAL A 12 -12.294 8.922 -5.583 1.00 0.00 H new ATOM 0 HB VAL A 12 -10.729 7.856 -7.962 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -12.900 7.064 -8.812 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -12.450 6.264 -7.287 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -13.671 7.558 -7.287 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -12.179 9.363 -9.274 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -12.909 9.961 -7.766 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -11.186 10.255 -8.098 1.00 0.00 H new ATOM 176 N ASN A 13 -9.949 6.575 -5.625 1.00 0.00 N ATOM 177 CA ASN A 13 -9.553 5.303 -5.023 1.00 0.00 C ATOM 178 C ASN A 13 -8.848 5.526 -3.685 1.00 0.00 C ATOM 179 O ASN A 13 -7.780 4.970 -3.423 1.00 0.00 O ATOM 180 CB ASN A 13 -8.677 4.474 -5.984 1.00 0.00 C ATOM 181 CG ASN A 13 -7.394 5.159 -6.452 1.00 0.00 C ATOM 182 OD1 ASN A 13 -6.677 4.621 -7.294 1.00 0.00 O ATOM 183 ND2 ASN A 13 -7.082 6.333 -5.924 1.00 0.00 N ATOM 0 H ASN A 13 -9.262 6.972 -6.266 1.00 0.00 H new ATOM 0 HA ASN A 13 -10.461 4.730 -4.832 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -8.411 3.539 -5.492 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -9.272 4.215 -6.860 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.230 6.812 -6.214 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -7.694 6.758 -5.227 1.00 0.00 H new ATOM 190 N TYR A 14 -9.457 6.352 -2.846 1.00 0.00 N ATOM 191 CA TYR A 14 -8.906 6.665 -1.535 1.00 0.00 C ATOM 192 C TYR A 14 -8.935 5.446 -0.621 1.00 0.00 C ATOM 193 O TYR A 14 -9.951 4.754 -0.516 1.00 0.00 O ATOM 194 CB TYR A 14 -9.681 7.816 -0.884 1.00 0.00 C ATOM 195 CG TYR A 14 -9.408 7.966 0.599 1.00 0.00 C ATOM 196 CD1 TYR A 14 -8.126 8.213 1.073 1.00 0.00 C ATOM 197 CD2 TYR A 14 -10.434 7.830 1.525 1.00 0.00 C ATOM 198 CE1 TYR A 14 -7.876 8.318 2.427 1.00 0.00 C ATOM 199 CE2 TYR A 14 -10.191 7.940 2.880 1.00 0.00 C ATOM 200 CZ TYR A 14 -8.912 8.181 3.326 1.00 0.00 C ATOM 201 OH TYR A 14 -8.667 8.281 4.676 1.00 0.00 O ATOM 0 H TYR A 14 -10.339 6.820 -3.052 1.00 0.00 H new ATOM 0 HA TYR A 14 -7.869 6.968 -1.678 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -9.424 8.747 -1.389 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -10.749 7.656 -1.034 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -7.312 8.325 0.372 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -11.439 7.635 1.180 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -6.873 8.507 2.780 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -11.001 7.837 3.586 1.00 0.00 H new ATOM 0 HH TYR A 14 -8.460 9.212 4.903 1.00 0.00 H new ATOM 211 N THR A 15 -7.823 5.210 0.049 1.00 0.00 N ATOM 212 CA THR A 15 -7.700 4.104 0.974 1.00 0.00 C ATOM 213 C THR A 15 -6.556 4.366 1.951 1.00 0.00 C ATOM 214 O THR A 15 -5.397 4.477 1.561 1.00 0.00 O ATOM 215 CB THR A 15 -7.485 2.761 0.230 1.00 0.00 C ATOM 216 OG1 THR A 15 -7.032 1.747 1.138 1.00 0.00 O ATOM 217 CG2 THR A 15 -6.491 2.909 -0.917 1.00 0.00 C ATOM 0 H THR A 15 -6.981 5.780 -0.034 1.00 0.00 H new ATOM 0 HA THR A 15 -8.633 4.023 1.531 1.00 0.00 H new ATOM 0 HB THR A 15 -8.447 2.463 -0.188 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.115 1.488 0.908 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.365 1.948 -1.416 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.866 3.642 -1.631 1.00 0.00 H new ATOM 0 HG23 THR A 15 -5.530 3.243 -0.525 1.00 0.00 H new ATOM 225 N SER A 16 -6.898 4.476 3.226 1.00 0.00 N ATOM 226 CA SER A 16 -5.917 4.731 4.265 1.00 0.00 C ATOM 227 C SER A 16 -5.877 3.548 5.226 1.00 0.00 C ATOM 228 O SER A 16 -5.814 3.704 6.446 1.00 0.00 O ATOM 229 CB SER A 16 -6.255 6.030 5.006 1.00 0.00 C ATOM 230 OG SER A 16 -5.215 6.416 5.895 1.00 0.00 O ATOM 0 H SER A 16 -7.856 4.392 3.566 1.00 0.00 H new ATOM 0 HA SER A 16 -4.932 4.849 3.814 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.429 6.826 4.283 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.181 5.899 5.565 1.00 0.00 H new ATOM 0 HG SER A 16 -4.985 5.661 6.477 1.00 0.00 H new ATOM 236 N ASN A 17 -5.920 2.358 4.652 1.00 0.00 N ATOM 237 CA ASN A 17 -5.892 1.120 5.417 1.00 0.00 C ATOM 238 C ASN A 17 -5.424 0.004 4.497 1.00 0.00 C ATOM 239 O ASN A 17 -5.913 -1.126 4.537 1.00 0.00 O ATOM 240 CB ASN A 17 -7.282 0.803 5.977 1.00 0.00 C ATOM 241 CG ASN A 17 -7.262 -0.248 7.075 1.00 0.00 C ATOM 242 OD1 ASN A 17 -8.301 -0.803 7.431 1.00 0.00 O ATOM 243 ND2 ASN A 17 -6.093 -0.512 7.642 1.00 0.00 N ATOM 0 H ASN A 17 -5.975 2.221 3.643 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.209 1.220 6.261 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -7.726 1.718 6.368 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -7.923 0.459 5.166 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.035 -1.194 8.398 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.251 -0.033 7.322 1.00 0.00 H new ATOM 250 N CYS A 18 -4.472 0.353 3.650 1.00 0.00 N ATOM 251 CA CYS A 18 -3.919 -0.574 2.684 1.00 0.00 C ATOM 252 C CYS A 18 -3.132 -1.685 3.353 1.00 0.00 C ATOM 253 O CYS A 18 -3.132 -2.801 2.870 1.00 0.00 O ATOM 254 CB CYS A 18 -3.052 0.178 1.685 1.00 0.00 C ATOM 255 SG CYS A 18 -3.959 1.497 0.826 1.00 0.00 S ATOM 0 H CYS A 18 -4.062 1.286 3.614 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.748 -1.045 2.155 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.196 0.609 2.205 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.658 -0.524 0.951 1.00 0.00 H new ATOM 260 N ASN A 19 -2.474 -1.387 4.466 1.00 0.00 N ATOM 261 CA ASN A 19 -1.696 -2.401 5.180 1.00 0.00 C ATOM 262 C ASN A 19 -2.556 -3.644 5.418 1.00 0.00 C ATOM 263 O ASN A 19 -2.114 -4.768 5.174 1.00 0.00 O ATOM 264 CB ASN A 19 -1.173 -1.832 6.505 1.00 0.00 C ATOM 265 CG ASN A 19 -0.172 -2.728 7.227 1.00 0.00 C ATOM 266 OD1 ASN A 19 0.359 -2.350 8.273 1.00 0.00 O ATOM 267 ND2 ASN A 19 0.094 -3.915 6.700 1.00 0.00 N ATOM 0 H ASN A 19 -2.461 -0.461 4.894 1.00 0.00 H new ATOM 0 HA ASN A 19 -0.837 -2.688 4.573 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.704 -0.867 6.312 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -2.020 -1.648 7.166 1.00 0.00 H new ATOM 0 HD21 ASN A 19 0.753 -4.542 7.162 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -0.361 -4.202 5.833 1.00 0.00 H new ATOM 274 N ALA A 20 -3.793 -3.430 5.849 1.00 0.00 N ATOM 275 CA ALA A 20 -4.717 -4.530 6.073 1.00 0.00 C ATOM 276 C ALA A 20 -5.195 -5.105 4.739 1.00 0.00 C ATOM 277 O ALA A 20 -5.195 -6.318 4.543 1.00 0.00 O ATOM 278 CB ALA A 20 -5.901 -4.068 6.910 1.00 0.00 C ATOM 0 H ALA A 20 -4.177 -2.507 6.049 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.195 -5.315 6.620 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.583 -4.904 7.068 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.545 -3.703 7.873 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.424 -3.266 6.389 1.00 0.00 H new ATOM 284 N GLU A 21 -5.590 -4.215 3.828 1.00 0.00 N ATOM 285 CA GLU A 21 -6.073 -4.598 2.497 1.00 0.00 C ATOM 286 C GLU A 21 -5.051 -5.465 1.754 1.00 0.00 C ATOM 287 O GLU A 21 -5.385 -6.532 1.236 1.00 0.00 O ATOM 288 CB GLU A 21 -6.376 -3.333 1.685 1.00 0.00 C ATOM 289 CG GLU A 21 -6.742 -3.589 0.229 1.00 0.00 C ATOM 290 CD GLU A 21 -8.078 -4.282 0.065 1.00 0.00 C ATOM 291 OE1 GLU A 21 -9.102 -3.724 0.504 1.00 0.00 O ATOM 292 OE2 GLU A 21 -8.117 -5.378 -0.529 1.00 0.00 O ATOM 0 H GLU A 21 -5.585 -3.208 3.990 1.00 0.00 H new ATOM 0 HA GLU A 21 -6.981 -5.189 2.619 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.196 -2.797 2.164 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -5.505 -2.678 1.718 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -6.764 -2.640 -0.306 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -5.965 -4.198 -0.233 1.00 0.00 H new ATOM 299 N CYS A 22 -3.811 -4.998 1.717 1.00 0.00 N ATOM 300 CA CYS A 22 -2.727 -5.704 1.053 1.00 0.00 C ATOM 301 C CYS A 22 -2.547 -7.093 1.659 1.00 0.00 C ATOM 302 O CYS A 22 -2.388 -8.084 0.943 1.00 0.00 O ATOM 303 CB CYS A 22 -1.427 -4.905 1.190 1.00 0.00 C ATOM 304 SG CYS A 22 -1.500 -3.196 0.547 1.00 0.00 S ATOM 0 H CYS A 22 -3.529 -4.117 2.148 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.974 -5.812 -0.003 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.149 -4.869 2.243 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.633 -5.440 0.669 1.00 0.00 H new ATOM 309 N LYS A 23 -2.591 -7.155 2.985 1.00 0.00 N ATOM 310 CA LYS A 23 -2.447 -8.411 3.703 1.00 0.00 C ATOM 311 C LYS A 23 -3.591 -9.361 3.348 1.00 0.00 C ATOM 312 O LYS A 23 -3.380 -10.556 3.162 1.00 0.00 O ATOM 313 CB LYS A 23 -2.409 -8.153 5.212 1.00 0.00 C ATOM 314 CG LYS A 23 -2.180 -9.401 6.050 1.00 0.00 C ATOM 315 CD LYS A 23 -0.885 -10.100 5.674 1.00 0.00 C ATOM 316 CE LYS A 23 -0.636 -11.318 6.550 1.00 0.00 C ATOM 317 NZ LYS A 23 -1.743 -12.310 6.465 1.00 0.00 N ATOM 0 H LYS A 23 -2.726 -6.342 3.586 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.509 -8.880 3.407 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.618 -7.434 5.427 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.349 -7.693 5.515 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.155 -9.131 7.106 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.016 -10.087 5.917 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.925 -10.404 4.628 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.052 -9.403 5.772 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.298 -11.793 6.251 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.515 -11.000 7.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.445 -13.202 6.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.580 -11.940 6.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.979 -12.482 5.467 1.00 0.00 H new ATOM 331 N ARG A 24 -4.799 -8.814 3.244 1.00 0.00 N ATOM 332 CA ARG A 24 -5.976 -9.605 2.900 1.00 0.00 C ATOM 333 C ARG A 24 -5.833 -10.205 1.508 1.00 0.00 C ATOM 334 O ARG A 24 -6.031 -11.405 1.315 1.00 0.00 O ATOM 335 CB ARG A 24 -7.230 -8.736 2.943 1.00 0.00 C ATOM 336 CG ARG A 24 -7.536 -8.160 4.315 1.00 0.00 C ATOM 337 CD ARG A 24 -8.779 -7.286 4.288 1.00 0.00 C ATOM 338 NE ARG A 24 -10.003 -8.073 4.132 1.00 0.00 N ATOM 339 CZ ARG A 24 -10.572 -8.776 5.112 1.00 0.00 C ATOM 340 NH1 ARG A 24 -10.081 -8.725 6.346 1.00 0.00 N ATOM 341 NH2 ARG A 24 -11.653 -9.504 4.861 1.00 0.00 N ATOM 0 H ARG A 24 -4.988 -7.823 3.394 1.00 0.00 H new ATOM 0 HA ARG A 24 -6.065 -10.410 3.630 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.116 -7.916 2.233 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.082 -9.329 2.611 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -7.676 -8.972 5.028 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -6.685 -7.574 4.663 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -8.835 -6.708 5.211 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -8.701 -6.571 3.469 1.00 0.00 H new ATOM 0 HE ARG A 24 -10.449 -8.085 3.215 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.265 -8.146 6.547 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -10.520 -9.265 7.092 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.047 -9.525 3.920 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.090 -10.043 5.609 1.00 0.00 H new ATOM 355 N ARG A 25 -5.491 -9.353 0.544 1.00 0.00 N ATOM 356 CA ARG A 25 -5.322 -9.778 -0.847 1.00 0.00 C ATOM 357 C ARG A 25 -4.290 -10.897 -0.964 1.00 0.00 C ATOM 358 O ARG A 25 -4.462 -11.829 -1.750 1.00 0.00 O ATOM 359 CB ARG A 25 -4.921 -8.595 -1.737 1.00 0.00 C ATOM 360 CG ARG A 25 -5.967 -7.496 -1.776 1.00 0.00 C ATOM 361 CD ARG A 25 -5.667 -6.446 -2.834 1.00 0.00 C ATOM 362 NE ARG A 25 -6.660 -5.372 -2.811 1.00 0.00 N ATOM 363 CZ ARG A 25 -6.749 -4.402 -3.723 1.00 0.00 C ATOM 364 NH1 ARG A 25 -5.906 -4.359 -4.748 1.00 0.00 N ATOM 365 NH2 ARG A 25 -7.689 -3.472 -3.610 1.00 0.00 N ATOM 0 H ARG A 25 -5.324 -8.359 0.700 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.283 -10.162 -1.190 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.980 -8.180 -1.376 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.743 -8.955 -2.750 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.945 -7.936 -1.972 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.023 -7.017 -0.799 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.674 -6.030 -2.666 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.655 -6.912 -3.819 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.332 -5.364 -2.044 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.182 -5.071 -4.843 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.982 -3.614 -5.440 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.342 -3.499 -2.827 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.758 -2.730 -4.306 1.00 0.00 H new ATOM 379 N GLY A 26 -3.233 -10.814 -0.169 1.00 0.00 N ATOM 380 CA GLY A 26 -2.213 -11.844 -0.194 1.00 0.00 C ATOM 381 C GLY A 26 -0.824 -11.300 -0.448 1.00 0.00 C ATOM 382 O GLY A 26 -0.001 -11.955 -1.086 1.00 0.00 O ATOM 0 H GLY A 26 -3.063 -10.055 0.491 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.220 -12.376 0.757 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.459 -12.571 -0.968 1.00 0.00 H new ATOM 386 N TYR A 27 -0.554 -10.109 0.059 1.00 0.00 N ATOM 387 CA TYR A 27 0.754 -9.493 -0.106 1.00 0.00 C ATOM 388 C TYR A 27 1.537 -9.578 1.196 1.00 0.00 C ATOM 389 O TYR A 27 1.064 -10.163 2.172 1.00 0.00 O ATOM 390 CB TYR A 27 0.619 -8.031 -0.542 1.00 0.00 C ATOM 391 CG TYR A 27 0.053 -7.849 -1.933 1.00 0.00 C ATOM 392 CD1 TYR A 27 -1.296 -8.054 -2.194 1.00 0.00 C ATOM 393 CD2 TYR A 27 0.871 -7.458 -2.984 1.00 0.00 C ATOM 394 CE1 TYR A 27 -1.812 -7.879 -3.463 1.00 0.00 C ATOM 395 CE2 TYR A 27 0.362 -7.280 -4.256 1.00 0.00 C ATOM 396 CZ TYR A 27 -0.979 -7.491 -4.490 1.00 0.00 C ATOM 397 OH TYR A 27 -1.490 -7.312 -5.756 1.00 0.00 O ATOM 0 H TYR A 27 -1.222 -9.549 0.588 1.00 0.00 H new ATOM 0 HA TYR A 27 1.292 -10.034 -0.885 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.021 -7.509 0.170 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.600 -7.558 -0.496 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.952 -8.355 -1.391 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.923 -7.290 -2.804 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -2.863 -8.045 -3.650 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.012 -6.977 -5.063 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.426 -7.027 -5.694 1.00 0.00 H new ATOM 407 N LYS A 28 2.723 -8.984 1.216 1.00 0.00 N ATOM 408 CA LYS A 28 3.556 -8.982 2.412 1.00 0.00 C ATOM 409 C LYS A 28 2.949 -8.057 3.459 1.00 0.00 C ATOM 410 O LYS A 28 2.766 -8.438 4.616 1.00 0.00 O ATOM 411 CB LYS A 28 4.978 -8.518 2.084 1.00 0.00 C ATOM 412 CG LYS A 28 5.694 -9.367 1.045 1.00 0.00 C ATOM 413 CD LYS A 28 6.006 -10.758 1.567 1.00 0.00 C ATOM 414 CE LYS A 28 6.871 -11.539 0.589 1.00 0.00 C ATOM 415 NZ LYS A 28 6.193 -11.756 -0.717 1.00 0.00 N ATOM 0 H LYS A 28 3.130 -8.497 0.417 1.00 0.00 H new ATOM 0 HA LYS A 28 3.602 -9.999 2.801 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.938 -7.488 1.728 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.567 -8.516 3.001 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.075 -9.445 0.151 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.620 -8.874 0.749 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.518 -10.682 2.526 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.076 -11.298 1.744 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.806 -11.002 0.426 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.129 -12.503 1.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.526 -12.647 -1.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.165 -11.806 -0.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.413 -10.967 -1.358 1.00 0.00 H new ATOM 429 N GLY A 29 2.625 -6.844 3.032 1.00 0.00 N ATOM 430 CA GLY A 29 2.033 -5.869 3.922 1.00 0.00 C ATOM 431 C GLY A 29 1.667 -4.592 3.195 1.00 0.00 C ATOM 432 O GLY A 29 1.431 -4.610 1.988 1.00 0.00 O ATOM 0 H GLY A 29 2.764 -6.517 2.076 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.141 -6.293 4.384 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.731 -5.641 4.727 1.00 0.00 H new ATOM 436 N GLY A 30 1.640 -3.486 3.918 1.00 0.00 N ATOM 437 CA GLY A 30 1.309 -2.207 3.324 1.00 0.00 C ATOM 438 C GLY A 30 1.946 -1.070 4.085 1.00 0.00 C ATOM 439 O GLY A 30 2.107 -1.154 5.299 1.00 0.00 O ATOM 0 H GLY A 30 1.844 -3.450 4.917 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.645 -2.187 2.287 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.227 -2.078 3.311 1.00 0.00 H new ATOM 443 N HIS A 31 2.341 -0.021 3.378 1.00 0.00 N ATOM 444 CA HIS A 31 3.005 1.113 4.021 1.00 0.00 C ATOM 445 C HIS A 31 2.904 2.384 3.185 1.00 0.00 C ATOM 446 O HIS A 31 3.677 3.322 3.380 1.00 0.00 O ATOM 447 CB HIS A 31 4.484 0.778 4.242 1.00 0.00 C ATOM 448 CG HIS A 31 5.224 0.394 2.985 1.00 0.00 C ATOM 449 ND1 HIS A 31 6.551 0.052 2.978 1.00 0.00 N ATOM 450 CD2 HIS A 31 4.810 0.284 1.696 1.00 0.00 C ATOM 451 CE1 HIS A 31 6.923 -0.251 1.748 1.00 0.00 C ATOM 452 NE2 HIS A 31 5.885 -0.117 0.957 1.00 0.00 N ATOM 0 H HIS A 31 2.217 0.072 2.370 1.00 0.00 H new ATOM 0 HA HIS A 31 2.503 1.293 4.972 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.977 1.640 4.692 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.557 -0.041 4.958 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.815 0.478 1.325 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.913 -0.557 1.445 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.882 -0.285 -0.049 1.00 0.00 H new ATOM 461 N CYS A 32 1.973 2.392 2.241 1.00 0.00 N ATOM 462 CA CYS A 32 1.794 3.535 1.347 1.00 0.00 C ATOM 463 C CYS A 32 3.108 3.764 0.592 1.00 0.00 C ATOM 464 O CYS A 32 3.754 2.796 0.186 1.00 0.00 O ATOM 465 CB CYS A 32 1.357 4.785 2.137 1.00 0.00 C ATOM 466 SG CYS A 32 0.853 6.204 1.101 1.00 0.00 S ATOM 0 H CYS A 32 1.328 1.620 2.072 1.00 0.00 H new ATOM 0 HA CYS A 32 1.001 3.332 0.628 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.526 4.515 2.788 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.179 5.097 2.782 1.00 0.00 H new ATOM 542 N VAL A 38 1.218 9.586 -1.367 1.00 0.00 N ATOM 543 CA VAL A 38 0.034 9.860 -2.168 1.00 0.00 C ATOM 544 C VAL A 38 -0.553 8.564 -2.712 1.00 0.00 C ATOM 545 O VAL A 38 -1.764 8.363 -2.684 1.00 0.00 O ATOM 546 CB VAL A 38 0.315 10.859 -3.329 1.00 0.00 C ATOM 547 CG1 VAL A 38 1.389 10.346 -4.277 1.00 0.00 C ATOM 548 CG2 VAL A 38 -0.963 11.172 -4.094 1.00 0.00 C ATOM 0 HA VAL A 38 -0.693 10.335 -1.508 1.00 0.00 H new ATOM 0 HB VAL A 38 0.689 11.778 -2.877 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.552 11.075 -5.071 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.318 10.195 -3.727 1.00 0.00 H new ATOM 0 HG13 VAL A 38 1.068 9.400 -4.713 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -0.742 11.872 -4.900 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -1.371 10.252 -4.513 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -1.693 11.617 -3.417 1.00 0.00 H new ATOM 558 N ASN A 39 0.304 7.674 -3.184 1.00 0.00 N ATOM 559 CA ASN A 39 -0.152 6.394 -3.715 1.00 0.00 C ATOM 560 C ASN A 39 0.027 5.294 -2.689 1.00 0.00 C ATOM 561 O ASN A 39 1.016 5.271 -1.961 1.00 0.00 O ATOM 562 CB ASN A 39 0.592 6.022 -5.002 1.00 0.00 C ATOM 563 CG ASN A 39 0.196 6.887 -6.186 1.00 0.00 C ATOM 564 OD1 ASN A 39 -0.979 6.966 -6.546 1.00 0.00 O ATOM 565 ND2 ASN A 39 1.171 7.525 -6.813 1.00 0.00 N ATOM 0 H ASN A 39 1.315 7.810 -3.212 1.00 0.00 H new ATOM 0 HA ASN A 39 -1.212 6.500 -3.948 1.00 0.00 H new ATOM 0 HB2 ASN A 39 1.665 6.114 -4.835 1.00 0.00 H new ATOM 0 HB3 ASN A 39 0.395 4.977 -5.240 1.00 0.00 H new ATOM 0 HD21 ASN A 39 0.961 8.107 -7.624 1.00 0.00 H new ATOM 0 HD22 ASN A 39 2.133 7.435 -6.485 1.00 0.00 H new ATOM 572 N CYS A 40 -0.928 4.381 -2.636 1.00 0.00 N ATOM 573 CA CYS A 40 -0.858 3.269 -1.705 1.00 0.00 C ATOM 574 C CYS A 40 -0.098 2.117 -2.340 1.00 0.00 C ATOM 575 O CYS A 40 -0.493 1.610 -3.394 1.00 0.00 O ATOM 576 CB CYS A 40 -2.256 2.820 -1.293 1.00 0.00 C ATOM 577 SG CYS A 40 -2.564 2.924 0.497 1.00 0.00 S ATOM 0 H CYS A 40 -1.760 4.388 -3.226 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.330 3.595 -0.809 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.992 3.431 -1.815 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.408 1.791 -1.619 1.00 0.00 H new ATOM 582 N TRP A 41 0.999 1.722 -1.712 1.00 0.00 N ATOM 583 CA TRP A 41 1.824 0.650 -2.233 1.00 0.00 C ATOM 584 C TRP A 41 1.851 -0.548 -1.291 1.00 0.00 C ATOM 585 O TRP A 41 2.179 -0.419 -0.106 1.00 0.00 O ATOM 586 CB TRP A 41 3.251 1.151 -2.464 1.00 0.00 C ATOM 587 CG TRP A 41 3.332 2.387 -3.311 1.00 0.00 C ATOM 588 CD1 TRP A 41 3.335 3.678 -2.872 1.00 0.00 C ATOM 589 CD2 TRP A 41 3.402 2.454 -4.738 1.00 0.00 C ATOM 590 NE1 TRP A 41 3.414 4.541 -3.933 1.00 0.00 N ATOM 591 CE2 TRP A 41 3.455 3.815 -5.091 1.00 0.00 C ATOM 592 CE3 TRP A 41 3.430 1.497 -5.753 1.00 0.00 C ATOM 593 CZ2 TRP A 41 3.533 4.241 -6.412 1.00 0.00 C ATOM 594 CZ3 TRP A 41 3.506 1.923 -7.063 1.00 0.00 C ATOM 595 CH2 TRP A 41 3.557 3.283 -7.383 1.00 0.00 C ATOM 0 H TRP A 41 1.336 2.130 -0.840 1.00 0.00 H new ATOM 0 HA TRP A 41 1.388 0.328 -3.179 1.00 0.00 H new ATOM 0 HB2 TRP A 41 3.715 1.353 -1.499 1.00 0.00 H new ATOM 0 HB3 TRP A 41 3.831 0.359 -2.938 1.00 0.00 H new ATOM 0 HD1 TRP A 41 3.283 3.977 -1.836 1.00 0.00 H new ATOM 0 HE1 TRP A 41 3.438 5.559 -3.870 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.393 0.444 -5.518 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 3.573 5.291 -6.660 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 3.527 1.191 -7.857 1.00 0.00 H new ATOM 0 HH2 TRP A 41 3.617 3.581 -8.419 1.00 0.00 H new ATOM 606 N CYS A 42 1.521 -1.708 -1.833 1.00 0.00 N ATOM 607 CA CYS A 42 1.523 -2.949 -1.074 1.00 0.00 C ATOM 608 C CYS A 42 2.889 -3.610 -1.157 1.00 0.00 C ATOM 609 O CYS A 42 3.456 -3.731 -2.246 1.00 0.00 O ATOM 610 CB CYS A 42 0.481 -3.929 -1.623 1.00 0.00 C ATOM 611 SG CYS A 42 -1.247 -3.393 -1.454 1.00 0.00 S ATOM 0 H CYS A 42 1.245 -1.817 -2.809 1.00 0.00 H new ATOM 0 HA CYS A 42 1.282 -2.704 -0.040 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.689 -4.103 -2.679 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.600 -4.885 -1.113 1.00 0.00 H new ATOM 616 N GLU A 43 3.401 -4.070 -0.028 1.00 0.00 N ATOM 617 CA GLU A 43 4.677 -4.761 -0.014 1.00 0.00 C ATOM 618 C GLU A 43 4.486 -6.147 -0.606 1.00 0.00 C ATOM 619 O GLU A 43 3.514 -6.828 -0.284 1.00 0.00 O ATOM 620 CB GLU A 43 5.224 -4.864 1.408 1.00 0.00 C ATOM 621 CG GLU A 43 6.112 -3.699 1.781 1.00 0.00 C ATOM 622 CD GLU A 43 7.337 -3.620 0.893 1.00 0.00 C ATOM 623 OE1 GLU A 43 8.196 -4.521 0.970 1.00 0.00 O ATOM 624 OE2 GLU A 43 7.433 -2.671 0.094 1.00 0.00 O ATOM 0 H GLU A 43 2.955 -3.978 0.885 1.00 0.00 H new ATOM 0 HA GLU A 43 5.398 -4.199 -0.607 1.00 0.00 H new ATOM 0 HB2 GLU A 43 4.391 -4.919 2.109 1.00 0.00 H new ATOM 0 HB3 GLU A 43 5.788 -5.791 1.509 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.546 -2.771 1.703 1.00 0.00 H new ATOM 0 HG3 GLU A 43 6.423 -3.797 2.821 1.00 0.00 H new ATOM 631 N THR A 44 5.387 -6.563 -1.471 1.00 0.00 N ATOM 632 CA THR A 44 5.273 -7.867 -2.092 1.00 0.00 C ATOM 633 C THR A 44 6.655 -8.474 -2.291 1.00 0.00 C ATOM 634 O THR A 44 7.639 -7.706 -2.320 1.00 0.00 O ATOM 635 CB THR A 44 4.515 -7.778 -3.440 1.00 0.00 C ATOM 636 OG1 THR A 44 4.234 -9.090 -3.945 1.00 0.00 O ATOM 637 CG2 THR A 44 5.306 -6.989 -4.473 1.00 0.00 C ATOM 638 OXT THR A 44 6.762 -9.714 -2.380 1.00 0.00 O ATOM 0 H THR A 44 6.202 -6.021 -1.759 1.00 0.00 H new ATOM 0 HA THR A 44 4.698 -8.514 -1.430 1.00 0.00 H new ATOM 0 HB THR A 44 3.577 -7.254 -3.254 1.00 0.00 H new ATOM 0 HG1 THR A 44 3.754 -9.017 -4.796 1.00 0.00 H new ATOM 0 HG21 THR A 44 4.745 -6.947 -5.406 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.476 -5.977 -4.106 1.00 0.00 H new ATOM 0 HG23 THR A 44 6.265 -7.477 -4.648 1.00 0.00 H new