USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 347 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 8 ASN : amide:sc= 1 K(o=2.2,f=-1.3) USER MOD Set 1.2: A 11 SER OG : rot 150:sc= 1.16 USER MOD Single : A 3 THR OG1 : rot -160:sc= -0.0475 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0629 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.133 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -145:sc= 2.34 (180deg=-1.38) USER MOD Single : A 18 TYR OH : rot -80:sc= 1.29 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.066) USER MOD Single : A 28 SER OG : rot 0:sc= 0.889 USER MOD Single : A 38 SER OG : rot 49:sc= -1.94! USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 138:sc= 1.18 (180deg=-0.432) USER MOD Single : A 62 ASN : amide:sc= -2.09! K(o=-2.1!,f=-0.32) USER MOD Single : A 65 ASN : amide:sc= -0.0134 X(o=-0.013,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 14 N ALA A 2 14.976 7.363 1.232 1.00 0.00 N ATOM 15 CA ALA A 2 13.600 6.904 1.134 1.00 0.00 C ATOM 16 C ALA A 2 13.495 5.740 0.162 1.00 0.00 C ATOM 17 O ALA A 2 14.357 5.556 -0.702 1.00 0.00 O ATOM 18 CB ALA A 2 12.684 8.043 0.705 1.00 0.00 C ATOM 0 HA ALA A 2 13.282 6.561 2.118 1.00 0.00 H new ATOM 0 HB1 ALA A 2 11.659 7.680 0.637 1.00 0.00 H new ATOM 0 HB2 ALA A 2 12.736 8.848 1.438 1.00 0.00 H new ATOM 0 HB3 ALA A 2 13.001 8.418 -0.268 1.00 0.00 H new ATOM 24 N THR A 3 12.448 4.953 0.312 1.00 0.00 N ATOM 25 CA THR A 3 12.225 3.808 -0.546 1.00 0.00 C ATOM 26 C THR A 3 11.399 4.204 -1.767 1.00 0.00 C ATOM 27 O THR A 3 10.263 4.667 -1.638 1.00 0.00 O ATOM 28 CB THR A 3 11.507 2.683 0.224 1.00 0.00 C ATOM 29 OG1 THR A 3 11.779 2.805 1.630 1.00 0.00 O ATOM 30 CG2 THR A 3 11.953 1.315 -0.266 1.00 0.00 C ATOM 0 H THR A 3 11.733 5.088 1.027 1.00 0.00 H new ATOM 0 HA THR A 3 13.197 3.444 -0.879 1.00 0.00 H new ATOM 0 HB THR A 3 10.436 2.779 0.048 1.00 0.00 H new ATOM 0 HG1 THR A 3 11.604 1.948 2.073 1.00 0.00 H new ATOM 0 HG21 THR A 3 11.431 0.540 0.294 1.00 0.00 H new ATOM 0 HG22 THR A 3 11.721 1.215 -1.326 1.00 0.00 H new ATOM 0 HG23 THR A 3 13.028 1.208 -0.118 1.00 0.00 H new ATOM 38 N THR A 4 11.976 4.035 -2.947 1.00 0.00 N ATOM 39 CA THR A 4 11.289 4.369 -4.182 1.00 0.00 C ATOM 40 C THR A 4 10.300 3.266 -4.545 1.00 0.00 C ATOM 41 O THR A 4 10.682 2.108 -4.726 1.00 0.00 O ATOM 42 CB THR A 4 12.289 4.575 -5.334 1.00 0.00 C ATOM 43 OG1 THR A 4 13.633 4.529 -4.827 1.00 0.00 O ATOM 44 CG2 THR A 4 12.047 5.907 -6.023 1.00 0.00 C ATOM 0 H THR A 4 12.919 3.668 -3.074 1.00 0.00 H new ATOM 0 HA THR A 4 10.748 5.303 -4.027 1.00 0.00 H new ATOM 0 HB THR A 4 12.147 3.776 -6.062 1.00 0.00 H new ATOM 0 HG1 THR A 4 14.265 4.659 -5.564 1.00 0.00 H new ATOM 0 HG21 THR A 4 12.764 6.033 -6.834 1.00 0.00 H new ATOM 0 HG22 THR A 4 11.035 5.929 -6.427 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.168 6.716 -5.303 1.00 0.00 H new ATOM 52 N ILE A 5 9.030 3.629 -4.628 1.00 0.00 N ATOM 53 CA ILE A 5 7.969 2.653 -4.807 1.00 0.00 C ATOM 54 C ILE A 5 7.714 2.325 -6.274 1.00 0.00 C ATOM 55 O ILE A 5 7.529 3.216 -7.110 1.00 0.00 O ATOM 56 CB ILE A 5 6.647 3.138 -4.176 1.00 0.00 C ATOM 57 CG1 ILE A 5 6.816 3.365 -2.673 1.00 0.00 C ATOM 58 CG2 ILE A 5 5.537 2.132 -4.440 1.00 0.00 C ATOM 59 CD1 ILE A 5 5.656 4.098 -2.040 1.00 0.00 C ATOM 0 H ILE A 5 8.709 4.596 -4.574 1.00 0.00 H new ATOM 0 HA ILE A 5 8.313 1.750 -4.303 1.00 0.00 H new ATOM 0 HB ILE A 5 6.374 4.088 -4.636 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.939 2.401 -2.180 1.00 0.00 H new ATOM 0 HG13 ILE A 5 7.731 3.931 -2.500 1.00 0.00 H new ATOM 0 HG21 ILE A 5 4.610 2.486 -3.989 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.398 2.018 -5.515 1.00 0.00 H new ATOM 0 HG23 ILE A 5 5.807 1.170 -4.005 1.00 0.00 H new ATOM 0 HD11 ILE A 5 5.844 4.224 -0.974 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.545 5.077 -2.507 1.00 0.00 H new ATOM 0 HD13 ILE A 5 4.741 3.523 -2.182 1.00 0.00 H new ATOM 71 N GLY A 6 7.725 1.033 -6.564 1.00 0.00 N ATOM 72 CA GLY A 6 7.220 0.525 -7.819 1.00 0.00 C ATOM 73 C GLY A 6 6.041 -0.389 -7.556 1.00 0.00 C ATOM 74 O GLY A 6 6.094 -1.194 -6.625 1.00 0.00 O ATOM 0 H GLY A 6 8.084 0.314 -5.935 1.00 0.00 H new ATOM 0 HA2 GLY A 6 6.917 1.351 -8.462 1.00 0.00 H new ATOM 0 HA3 GLY A 6 8.005 -0.018 -8.346 1.00 0.00 H new ATOM 78 N PRO A 7 4.957 -0.290 -8.341 1.00 0.00 N ATOM 79 CA PRO A 7 3.705 -1.020 -8.077 1.00 0.00 C ATOM 80 C PRO A 7 3.787 -2.522 -8.371 1.00 0.00 C ATOM 81 O PRO A 7 2.882 -3.091 -8.980 1.00 0.00 O ATOM 82 CB PRO A 7 2.713 -0.352 -9.027 1.00 0.00 C ATOM 83 CG PRO A 7 3.550 0.124 -10.158 1.00 0.00 C ATOM 84 CD PRO A 7 4.856 0.550 -9.545 1.00 0.00 C ATOM 0 HA PRO A 7 3.435 -0.970 -7.022 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.951 -1.055 -9.364 1.00 0.00 H new ATOM 0 HB3 PRO A 7 2.193 0.474 -8.542 1.00 0.00 H new ATOM 0 HG2 PRO A 7 3.702 -0.666 -10.893 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.072 0.954 -10.677 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.692 0.382 -10.224 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.856 1.611 -9.296 1.00 0.00 H new ATOM 92 N ASN A 8 4.869 -3.157 -7.938 1.00 0.00 N ATOM 93 CA ASN A 8 5.025 -4.600 -8.103 1.00 0.00 C ATOM 94 C ASN A 8 6.008 -5.169 -7.085 1.00 0.00 C ATOM 95 O ASN A 8 6.636 -6.201 -7.325 1.00 0.00 O ATOM 96 CB ASN A 8 5.476 -4.948 -9.526 1.00 0.00 C ATOM 97 CG ASN A 8 4.773 -6.185 -10.058 1.00 0.00 C ATOM 98 OD1 ASN A 8 4.330 -7.043 -9.292 1.00 0.00 O ATOM 99 ND2 ASN A 8 4.667 -6.288 -11.371 1.00 0.00 N ATOM 0 H ASN A 8 5.651 -2.698 -7.471 1.00 0.00 H new ATOM 0 HA ASN A 8 4.050 -5.055 -7.929 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.275 -4.104 -10.187 1.00 0.00 H new ATOM 0 HB3 ASN A 8 6.554 -5.111 -9.535 1.00 0.00 H new ATOM 0 HD21 ASN A 8 4.206 -7.099 -11.783 1.00 0.00 H new ATOM 0 HD22 ASN A 8 5.047 -5.557 -11.972 1.00 0.00 H new ATOM 106 N THR A 9 6.141 -4.493 -5.952 1.00 0.00 N ATOM 107 CA THR A 9 6.966 -4.993 -4.861 1.00 0.00 C ATOM 108 C THR A 9 6.290 -6.199 -4.219 1.00 0.00 C ATOM 109 O THR A 9 6.845 -7.300 -4.176 1.00 0.00 O ATOM 110 CB THR A 9 7.191 -3.902 -3.798 1.00 0.00 C ATOM 111 OG1 THR A 9 6.535 -2.697 -4.211 1.00 0.00 O ATOM 112 CG2 THR A 9 8.677 -3.634 -3.596 1.00 0.00 C ATOM 0 H THR A 9 5.689 -3.598 -5.765 1.00 0.00 H new ATOM 0 HA THR A 9 7.934 -5.285 -5.267 1.00 0.00 H new ATOM 0 HB THR A 9 6.775 -4.247 -2.851 1.00 0.00 H new ATOM 0 HG1 THR A 9 6.675 -2.001 -3.536 1.00 0.00 H new ATOM 0 HG21 THR A 9 8.808 -2.860 -2.840 1.00 0.00 H new ATOM 0 HG22 THR A 9 9.170 -4.549 -3.267 1.00 0.00 H new ATOM 0 HG23 THR A 9 9.118 -3.302 -4.536 1.00 0.00 H new ATOM 120 N CYS A 10 5.077 -5.978 -3.742 1.00 0.00 N ATOM 121 CA CYS A 10 4.250 -7.041 -3.204 1.00 0.00 C ATOM 122 C CYS A 10 3.360 -7.595 -4.310 1.00 0.00 C ATOM 123 O CYS A 10 2.795 -6.830 -5.091 1.00 0.00 O ATOM 124 CB CYS A 10 3.403 -6.512 -2.045 1.00 0.00 C ATOM 125 SG CYS A 10 3.946 -4.891 -1.412 1.00 0.00 S ATOM 0 H CYS A 10 4.639 -5.057 -3.717 1.00 0.00 H new ATOM 0 HA CYS A 10 4.885 -7.841 -2.824 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.366 -6.435 -2.372 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.427 -7.236 -1.230 1.00 0.00 H new ATOM 130 N SER A 11 3.248 -8.917 -4.384 1.00 0.00 N ATOM 131 CA SER A 11 2.510 -9.568 -5.459 1.00 0.00 C ATOM 132 C SER A 11 2.314 -11.047 -5.148 1.00 0.00 C ATOM 133 O SER A 11 2.180 -11.873 -6.051 1.00 0.00 O ATOM 134 CB SER A 11 3.250 -9.403 -6.796 1.00 0.00 C ATOM 135 OG SER A 11 2.636 -8.409 -7.606 1.00 0.00 O ATOM 0 H SER A 11 3.661 -9.560 -3.709 1.00 0.00 H new ATOM 0 HA SER A 11 1.532 -9.094 -5.541 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.289 -9.132 -6.608 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.260 -10.354 -7.328 1.00 0.00 H new ATOM 0 HG SER A 11 3.315 -7.979 -8.167 1.00 0.00 H new ATOM 141 N ILE A 12 2.303 -11.379 -3.865 1.00 0.00 N ATOM 142 CA ILE A 12 2.057 -12.749 -3.441 1.00 0.00 C ATOM 143 C ILE A 12 0.567 -13.025 -3.507 1.00 0.00 C ATOM 144 O ILE A 12 0.096 -13.829 -4.308 1.00 0.00 O ATOM 145 CB ILE A 12 2.552 -13.010 -2.001 1.00 0.00 C ATOM 146 CG1 ILE A 12 2.932 -11.700 -1.299 1.00 0.00 C ATOM 147 CG2 ILE A 12 3.730 -13.966 -2.020 1.00 0.00 C ATOM 148 CD1 ILE A 12 3.247 -11.868 0.173 1.00 0.00 C ATOM 0 H ILE A 12 2.461 -10.721 -3.102 1.00 0.00 H new ATOM 0 HA ILE A 12 2.609 -13.410 -4.109 1.00 0.00 H new ATOM 0 HB ILE A 12 1.737 -13.465 -1.437 1.00 0.00 H new ATOM 0 HG12 ILE A 12 3.798 -11.268 -1.800 1.00 0.00 H new ATOM 0 HG13 ILE A 12 2.113 -10.989 -1.408 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.071 -14.143 -1.000 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.425 -14.911 -2.470 1.00 0.00 H new ATOM 0 HG23 ILE A 12 4.542 -13.532 -2.604 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.507 -10.900 0.602 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.375 -12.271 0.688 1.00 0.00 H new ATOM 0 HD13 ILE A 12 4.086 -12.554 0.290 1.00 0.00 H new ATOM 160 N ASP A 13 -0.161 -12.343 -2.652 1.00 0.00 N ATOM 161 CA ASP A 13 -1.608 -12.321 -2.722 1.00 0.00 C ATOM 162 C ASP A 13 -2.035 -11.023 -3.386 1.00 0.00 C ATOM 163 O ASP A 13 -1.296 -10.474 -4.203 1.00 0.00 O ATOM 164 CB ASP A 13 -2.195 -12.425 -1.317 1.00 0.00 C ATOM 165 CG ASP A 13 -3.583 -13.033 -1.310 1.00 0.00 C ATOM 166 OD1 ASP A 13 -4.566 -12.276 -1.455 1.00 0.00 O ATOM 167 OD2 ASP A 13 -3.698 -14.268 -1.160 1.00 0.00 O ATOM 0 H ASP A 13 0.230 -11.789 -1.890 1.00 0.00 H new ATOM 0 HA ASP A 13 -1.973 -13.166 -3.305 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -1.534 -13.029 -0.695 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.235 -11.432 -0.869 1.00 0.00 H new ATOM 172 N ASP A 14 -3.193 -10.502 -3.019 1.00 0.00 N ATOM 173 CA ASP A 14 -3.595 -9.177 -3.470 1.00 0.00 C ATOM 174 C ASP A 14 -2.938 -8.121 -2.588 1.00 0.00 C ATOM 175 O ASP A 14 -3.553 -7.126 -2.203 1.00 0.00 O ATOM 176 CB ASP A 14 -5.115 -9.026 -3.442 1.00 0.00 C ATOM 177 CG ASP A 14 -5.619 -7.994 -4.433 1.00 0.00 C ATOM 178 OD1 ASP A 14 -4.792 -7.286 -5.048 1.00 0.00 O ATOM 179 OD2 ASP A 14 -6.851 -7.886 -4.609 1.00 0.00 O ATOM 0 H ASP A 14 -3.868 -10.970 -2.415 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.268 -9.042 -4.501 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -5.576 -9.989 -3.661 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.429 -8.743 -2.437 1.00 0.00 H new ATOM 184 N TYR A 15 -1.677 -8.366 -2.260 1.00 0.00 N ATOM 185 CA TYR A 15 -0.908 -7.467 -1.428 1.00 0.00 C ATOM 186 C TYR A 15 -0.340 -6.348 -2.278 1.00 0.00 C ATOM 187 O TYR A 15 0.522 -6.578 -3.122 1.00 0.00 O ATOM 188 CB TYR A 15 0.228 -8.224 -0.740 1.00 0.00 C ATOM 189 CG TYR A 15 -0.142 -8.805 0.607 1.00 0.00 C ATOM 190 CD1 TYR A 15 -0.895 -8.076 1.517 1.00 0.00 C ATOM 191 CD2 TYR A 15 0.269 -10.079 0.968 1.00 0.00 C ATOM 192 CE1 TYR A 15 -1.227 -8.599 2.750 1.00 0.00 C ATOM 193 CE2 TYR A 15 -0.060 -10.610 2.199 1.00 0.00 C ATOM 194 CZ TYR A 15 -0.807 -9.867 3.085 1.00 0.00 C ATOM 195 OH TYR A 15 -1.130 -10.390 4.315 1.00 0.00 O ATOM 0 H TYR A 15 -1.164 -9.193 -2.565 1.00 0.00 H new ATOM 0 HA TYR A 15 -1.561 -7.045 -0.664 1.00 0.00 H new ATOM 0 HB2 TYR A 15 0.560 -9.031 -1.393 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.074 -7.549 -0.612 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -1.227 -7.082 1.255 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.855 -10.665 0.276 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.812 -8.018 3.447 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.267 -11.604 2.466 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.759 -11.294 4.394 1.00 0.00 H new ATOM 205 N LYS A 16 -0.832 -5.147 -2.067 1.00 0.00 N ATOM 206 CA LYS A 16 -0.376 -4.002 -2.829 1.00 0.00 C ATOM 207 C LYS A 16 0.566 -3.160 -1.985 1.00 0.00 C ATOM 208 O LYS A 16 0.381 -3.051 -0.769 1.00 0.00 O ATOM 209 CB LYS A 16 -1.563 -3.154 -3.304 1.00 0.00 C ATOM 210 CG LYS A 16 -2.899 -3.879 -3.243 1.00 0.00 C ATOM 211 CD LYS A 16 -3.381 -4.272 -4.629 1.00 0.00 C ATOM 212 CE LYS A 16 -4.770 -3.727 -4.909 1.00 0.00 C ATOM 213 NZ LYS A 16 -5.763 -4.814 -5.115 1.00 0.00 N ATOM 0 H LYS A 16 -1.549 -4.936 -1.373 1.00 0.00 H new ATOM 0 HA LYS A 16 0.158 -4.363 -3.708 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.621 -2.253 -2.694 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.381 -2.833 -4.330 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.803 -4.771 -2.623 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.641 -3.238 -2.766 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.684 -3.897 -5.378 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.390 -5.358 -4.718 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.088 -3.099 -4.077 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.739 -3.092 -5.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.459 -4.518 -5.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.275 -5.672 -5.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.251 -5.013 -4.218 1.00 0.00 H new ATOM 227 N PRO A 17 1.607 -2.590 -2.609 1.00 0.00 N ATOM 228 CA PRO A 17 2.514 -1.659 -1.935 1.00 0.00 C ATOM 229 C PRO A 17 1.768 -0.426 -1.439 1.00 0.00 C ATOM 230 O PRO A 17 1.071 0.242 -2.207 1.00 0.00 O ATOM 231 CB PRO A 17 3.531 -1.280 -3.023 1.00 0.00 C ATOM 232 CG PRO A 17 2.867 -1.628 -4.312 1.00 0.00 C ATOM 233 CD PRO A 17 1.991 -2.812 -4.012 1.00 0.00 C ATOM 0 HA PRO A 17 2.982 -2.098 -1.054 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.777 -0.219 -2.980 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.464 -1.829 -2.899 1.00 0.00 H new ATOM 0 HG2 PRO A 17 2.279 -0.791 -4.688 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.603 -1.870 -5.079 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.121 -2.848 -4.668 1.00 0.00 H new ATOM 0 HD3 PRO A 17 2.526 -3.753 -4.140 1.00 0.00 H new ATOM 241 N TYR A 18 1.891 -0.145 -0.154 1.00 0.00 N ATOM 242 CA TYR A 18 1.190 0.975 0.446 1.00 0.00 C ATOM 243 C TYR A 18 2.119 1.771 1.354 1.00 0.00 C ATOM 244 O TYR A 18 2.723 1.227 2.276 1.00 0.00 O ATOM 245 CB TYR A 18 -0.029 0.474 1.228 1.00 0.00 C ATOM 246 CG TYR A 18 -1.293 0.424 0.401 1.00 0.00 C ATOM 247 CD1 TYR A 18 -2.085 1.550 0.247 1.00 0.00 C ATOM 248 CD2 TYR A 18 -1.686 -0.746 -0.232 1.00 0.00 C ATOM 249 CE1 TYR A 18 -3.233 1.516 -0.517 1.00 0.00 C ATOM 250 CE2 TYR A 18 -2.836 -0.791 -0.997 1.00 0.00 C ATOM 251 CZ TYR A 18 -3.604 0.343 -1.137 1.00 0.00 C ATOM 252 OH TYR A 18 -4.741 0.308 -1.912 1.00 0.00 O ATOM 0 H TYR A 18 2.471 -0.678 0.494 1.00 0.00 H new ATOM 0 HA TYR A 18 0.848 1.637 -0.350 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.182 -0.522 1.616 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -0.192 1.123 2.088 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.799 2.471 0.734 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.084 -1.636 -0.125 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.838 2.404 -0.629 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.130 -1.710 -1.482 1.00 0.00 H new ATOM 0 HH TYR A 18 -5.528 0.229 -1.334 1.00 0.00 H new ATOM 262 N CYS A 19 2.236 3.061 1.082 1.00 0.00 N ATOM 263 CA CYS A 19 3.097 3.935 1.866 1.00 0.00 C ATOM 264 C CYS A 19 2.335 4.476 3.068 1.00 0.00 C ATOM 265 O CYS A 19 1.634 5.483 2.972 1.00 0.00 O ATOM 266 CB CYS A 19 3.619 5.094 1.006 1.00 0.00 C ATOM 267 SG CYS A 19 4.834 6.168 1.847 1.00 0.00 S ATOM 0 H CYS A 19 1.744 3.529 0.321 1.00 0.00 H new ATOM 0 HA CYS A 19 3.951 3.356 2.217 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.076 4.685 0.105 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.773 5.703 0.686 1.00 0.00 H new ATOM 272 N CYS A 20 2.453 3.788 4.189 1.00 0.00 N ATOM 273 CA CYS A 20 1.820 4.216 5.421 1.00 0.00 C ATOM 274 C CYS A 20 2.578 5.397 6.006 1.00 0.00 C ATOM 275 O CYS A 20 3.628 5.237 6.630 1.00 0.00 O ATOM 276 CB CYS A 20 1.754 3.054 6.412 1.00 0.00 C ATOM 277 SG CYS A 20 1.086 1.523 5.684 1.00 0.00 S ATOM 0 H CYS A 20 2.987 2.923 4.270 1.00 0.00 H new ATOM 0 HA CYS A 20 0.799 4.535 5.211 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.754 2.858 6.799 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.135 3.344 7.261 1.00 0.00 H new ATOM 282 N GLN A 21 2.037 6.582 5.781 1.00 0.00 N ATOM 283 CA GLN A 21 2.705 7.818 6.153 1.00 0.00 C ATOM 284 C GLN A 21 1.818 8.664 7.056 1.00 0.00 C ATOM 285 O GLN A 21 2.311 9.464 7.852 1.00 0.00 O ATOM 286 CB GLN A 21 3.068 8.609 4.896 1.00 0.00 C ATOM 287 CG GLN A 21 4.556 8.887 4.749 1.00 0.00 C ATOM 288 CD GLN A 21 4.846 10.324 4.362 1.00 0.00 C ATOM 289 OE1 GLN A 21 4.201 10.885 3.474 1.00 0.00 O ATOM 290 NE2 GLN A 21 5.824 10.930 5.018 1.00 0.00 N ATOM 0 H GLN A 21 1.128 6.715 5.338 1.00 0.00 H new ATOM 0 HA GLN A 21 3.613 7.567 6.700 1.00 0.00 H new ATOM 0 HB2 GLN A 21 2.723 8.059 4.021 1.00 0.00 H new ATOM 0 HB3 GLN A 21 2.531 9.557 4.908 1.00 0.00 H new ATOM 0 HG2 GLN A 21 5.059 8.659 5.689 1.00 0.00 H new ATOM 0 HG3 GLN A 21 4.973 8.220 3.995 1.00 0.00 H new ATOM 0 HE21 GLN A 21 6.335 10.432 5.747 1.00 0.00 H new ATOM 0 HE22 GLN A 21 6.067 11.895 4.794 1.00 0.00 H new ATOM 366 N SER A 28 -3.772 5.520 13.042 1.00 0.00 N ATOM 367 CA SER A 28 -4.367 4.632 12.061 1.00 0.00 C ATOM 368 C SER A 28 -3.396 4.373 10.910 1.00 0.00 C ATOM 369 O SER A 28 -2.464 5.147 10.688 1.00 0.00 O ATOM 370 CB SER A 28 -5.657 5.260 11.540 1.00 0.00 C ATOM 371 OG SER A 28 -6.047 6.353 12.362 1.00 0.00 O ATOM 0 HA SER A 28 -4.592 3.674 12.530 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.514 5.601 10.515 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.450 4.512 11.519 1.00 0.00 H new ATOM 0 HG SER A 28 -5.394 6.468 13.084 1.00 0.00 H new ATOM 377 N LEU A 29 -3.622 3.291 10.178 1.00 0.00 N ATOM 378 CA LEU A 29 -2.747 2.918 9.074 1.00 0.00 C ATOM 379 C LEU A 29 -3.063 3.740 7.826 1.00 0.00 C ATOM 380 O LEU A 29 -3.744 3.271 6.913 1.00 0.00 O ATOM 381 CB LEU A 29 -2.888 1.420 8.776 1.00 0.00 C ATOM 382 CG LEU A 29 -1.758 0.525 9.301 1.00 0.00 C ATOM 383 CD1 LEU A 29 -0.987 -0.087 8.145 1.00 0.00 C ATOM 384 CD2 LEU A 29 -0.818 1.298 10.216 1.00 0.00 C ATOM 0 H LEU A 29 -4.405 2.655 10.329 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.717 3.127 9.365 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.829 1.071 9.201 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.958 1.289 7.696 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.210 -0.276 9.886 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.189 -0.719 8.534 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.662 -0.688 7.536 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.556 0.706 7.534 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.029 0.635 10.571 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.375 2.128 9.665 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.377 1.685 11.068 1.00 0.00 H new ATOM 396 N GLY A 30 -2.586 4.979 7.805 1.00 0.00 N ATOM 397 CA GLY A 30 -2.774 5.826 6.645 1.00 0.00 C ATOM 398 C GLY A 30 -1.762 5.520 5.561 1.00 0.00 C ATOM 399 O GLY A 30 -0.704 6.146 5.492 1.00 0.00 O ATOM 0 H GLY A 30 -2.072 5.412 8.572 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.781 5.688 6.252 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.687 6.872 6.940 1.00 0.00 H new ATOM 403 N CYS A 31 -2.078 4.546 4.728 1.00 0.00 N ATOM 404 CA CYS A 31 -1.173 4.107 3.685 1.00 0.00 C ATOM 405 C CYS A 31 -1.683 4.521 2.312 1.00 0.00 C ATOM 406 O CYS A 31 -2.736 4.070 1.871 1.00 0.00 O ATOM 407 CB CYS A 31 -1.009 2.589 3.748 1.00 0.00 C ATOM 408 SG CYS A 31 -0.891 1.928 5.442 1.00 0.00 S ATOM 0 H CYS A 31 -2.963 4.040 4.755 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.205 4.582 3.845 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.855 2.121 3.244 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.113 2.307 3.195 1.00 0.00 H new ATOM 413 N VAL A 32 -0.939 5.386 1.641 1.00 0.00 N ATOM 414 CA VAL A 32 -1.293 5.788 0.288 1.00 0.00 C ATOM 415 C VAL A 32 -0.853 4.722 -0.704 1.00 0.00 C ATOM 416 O VAL A 32 0.072 3.955 -0.427 1.00 0.00 O ATOM 417 CB VAL A 32 -0.662 7.140 -0.124 1.00 0.00 C ATOM 418 CG1 VAL A 32 -1.739 8.200 -0.300 1.00 0.00 C ATOM 419 CG2 VAL A 32 0.381 7.600 0.886 1.00 0.00 C ATOM 0 H VAL A 32 -0.092 5.821 2.007 1.00 0.00 H new ATOM 0 HA VAL A 32 -2.376 5.907 0.275 1.00 0.00 H new ATOM 0 HB VAL A 32 -0.157 6.993 -1.079 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -1.277 9.144 -0.590 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -2.437 7.885 -1.076 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -2.276 8.332 0.639 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.803 8.552 0.565 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.087 7.722 1.863 1.00 0.00 H new ATOM 0 HG23 VAL A 32 1.175 6.856 0.954 1.00 0.00 H new ATOM 429 N VAL A 33 -1.525 4.673 -1.846 1.00 0.00 N ATOM 430 CA VAL A 33 -1.206 3.710 -2.891 1.00 0.00 C ATOM 431 C VAL A 33 0.260 3.833 -3.301 1.00 0.00 C ATOM 432 O VAL A 33 0.800 4.938 -3.373 1.00 0.00 O ATOM 433 CB VAL A 33 -2.124 3.910 -4.127 1.00 0.00 C ATOM 434 CG1 VAL A 33 -1.422 3.523 -5.424 1.00 0.00 C ATOM 435 CG2 VAL A 33 -3.410 3.115 -3.962 1.00 0.00 C ATOM 0 H VAL A 33 -2.301 5.295 -2.073 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.378 2.710 -2.492 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.366 4.971 -4.190 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -2.099 3.678 -6.264 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -0.534 4.141 -5.555 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.131 2.473 -5.381 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -4.045 3.264 -4.836 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -3.173 2.056 -3.862 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.936 3.454 -3.070 1.00 0.00 H new ATOM 445 N GLY A 34 0.904 2.691 -3.519 1.00 0.00 N ATOM 446 CA GLY A 34 2.259 2.687 -4.020 1.00 0.00 C ATOM 447 C GLY A 34 2.343 3.252 -5.421 1.00 0.00 C ATOM 448 O GLY A 34 2.235 2.519 -6.405 1.00 0.00 O ATOM 0 H GLY A 34 0.506 1.766 -3.356 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.894 3.271 -3.354 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.645 1.668 -4.016 1.00 0.00 H new ATOM 452 N VAL A 35 2.510 4.560 -5.502 1.00 0.00 N ATOM 453 CA VAL A 35 2.607 5.249 -6.774 1.00 0.00 C ATOM 454 C VAL A 35 4.008 5.094 -7.351 1.00 0.00 C ATOM 455 O VAL A 35 5.005 5.191 -6.630 1.00 0.00 O ATOM 456 CB VAL A 35 2.258 6.749 -6.621 1.00 0.00 C ATOM 457 CG1 VAL A 35 2.565 7.522 -7.893 1.00 0.00 C ATOM 458 CG2 VAL A 35 0.796 6.916 -6.232 1.00 0.00 C ATOM 0 H VAL A 35 2.582 5.172 -4.689 1.00 0.00 H new ATOM 0 HA VAL A 35 1.888 4.799 -7.459 1.00 0.00 H new ATOM 0 HB VAL A 35 2.881 7.159 -5.826 1.00 0.00 H new ATOM 0 HG11 VAL A 35 2.308 8.572 -7.752 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.627 7.436 -8.124 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.980 7.113 -8.717 1.00 0.00 H new ATOM 0 HG21 VAL A 35 0.566 7.976 -6.128 1.00 0.00 H new ATOM 0 HG22 VAL A 35 0.162 6.481 -7.005 1.00 0.00 H new ATOM 0 HG23 VAL A 35 0.612 6.410 -5.284 1.00 0.00 H new ATOM 468 N ILE A 36 4.071 4.833 -8.648 1.00 0.00 N ATOM 469 CA ILE A 36 5.341 4.661 -9.333 1.00 0.00 C ATOM 470 C ILE A 36 6.152 5.948 -9.286 1.00 0.00 C ATOM 471 O ILE A 36 5.789 6.945 -9.911 1.00 0.00 O ATOM 472 CB ILE A 36 5.140 4.249 -10.807 1.00 0.00 C ATOM 473 CG1 ILE A 36 3.812 3.504 -10.982 1.00 0.00 C ATOM 474 CG2 ILE A 36 6.306 3.390 -11.276 1.00 0.00 C ATOM 475 CD1 ILE A 36 3.327 3.449 -12.411 1.00 0.00 C ATOM 0 H ILE A 36 3.253 4.736 -9.249 1.00 0.00 H new ATOM 0 HA ILE A 36 5.879 3.866 -8.817 1.00 0.00 H new ATOM 0 HB ILE A 36 5.106 5.150 -11.420 1.00 0.00 H new ATOM 0 HG12 ILE A 36 3.925 2.487 -10.607 1.00 0.00 H new ATOM 0 HG13 ILE A 36 3.052 3.987 -10.369 1.00 0.00 H new ATOM 0 HG21 ILE A 36 6.153 3.106 -12.317 1.00 0.00 H new ATOM 0 HG22 ILE A 36 7.234 3.956 -11.187 1.00 0.00 H new ATOM 0 HG23 ILE A 36 6.368 2.493 -10.660 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.383 2.906 -12.454 1.00 0.00 H new ATOM 0 HD12 ILE A 36 3.181 4.462 -12.785 1.00 0.00 H new ATOM 0 HD13 ILE A 36 4.067 2.939 -13.027 1.00 0.00 H new ATOM 487 N GLY A 37 7.233 5.929 -8.521 1.00 0.00 N ATOM 488 CA GLY A 37 8.085 7.095 -8.424 1.00 0.00 C ATOM 489 C GLY A 37 7.974 7.786 -7.082 1.00 0.00 C ATOM 490 O GLY A 37 8.689 8.752 -6.813 1.00 0.00 O ATOM 0 H GLY A 37 7.535 5.128 -7.966 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.121 6.799 -8.592 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.823 7.799 -9.214 1.00 0.00 H new ATOM 494 N SER A 38 7.070 7.304 -6.240 1.00 0.00 N ATOM 495 CA SER A 38 6.897 7.871 -4.915 1.00 0.00 C ATOM 496 C SER A 38 7.994 7.384 -3.972 1.00 0.00 C ATOM 497 O SER A 38 8.243 6.183 -3.855 1.00 0.00 O ATOM 498 CB SER A 38 5.518 7.513 -4.359 1.00 0.00 C ATOM 499 OG SER A 38 4.500 8.223 -5.045 1.00 0.00 O ATOM 0 H SER A 38 6.448 6.524 -6.452 1.00 0.00 H new ATOM 0 HA SER A 38 6.970 8.956 -4.994 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.349 6.441 -4.456 1.00 0.00 H new ATOM 0 HB3 SER A 38 5.478 7.747 -3.295 1.00 0.00 H new ATOM 0 HG SER A 38 4.634 8.135 -6.012 1.00 0.00 H new ATOM 505 N GLN A 39 8.659 8.324 -3.319 1.00 0.00 N ATOM 506 CA GLN A 39 9.712 7.997 -2.371 1.00 0.00 C ATOM 507 C GLN A 39 9.146 7.924 -0.956 1.00 0.00 C ATOM 508 O GLN A 39 9.032 8.940 -0.264 1.00 0.00 O ATOM 509 CB GLN A 39 10.835 9.033 -2.438 1.00 0.00 C ATOM 510 CG GLN A 39 11.476 9.149 -3.811 1.00 0.00 C ATOM 511 CD GLN A 39 12.950 9.491 -3.736 1.00 0.00 C ATOM 512 OE1 GLN A 39 13.805 8.608 -3.737 1.00 0.00 O ATOM 513 NE2 GLN A 39 13.256 10.777 -3.656 1.00 0.00 N ATOM 0 H GLN A 39 8.487 9.323 -3.429 1.00 0.00 H new ATOM 0 HA GLN A 39 10.123 7.023 -2.635 1.00 0.00 H new ATOM 0 HB2 GLN A 39 10.438 10.006 -2.149 1.00 0.00 H new ATOM 0 HB3 GLN A 39 11.602 8.772 -1.709 1.00 0.00 H new ATOM 0 HG2 GLN A 39 11.351 8.208 -4.347 1.00 0.00 H new ATOM 0 HG3 GLN A 39 10.957 9.915 -4.387 1.00 0.00 H new ATOM 0 HE21 GLN A 39 12.516 11.479 -3.658 1.00 0.00 H new ATOM 0 HE22 GLN A 39 14.232 11.066 -3.592 1.00 0.00 H new ATOM 522 N CYS A 40 8.787 6.719 -0.538 1.00 0.00 N ATOM 523 CA CYS A 40 8.196 6.507 0.774 1.00 0.00 C ATOM 524 C CYS A 40 9.262 6.606 1.855 1.00 0.00 C ATOM 525 O CYS A 40 10.224 5.839 1.862 1.00 0.00 O ATOM 526 CB CYS A 40 7.508 5.141 0.838 1.00 0.00 C ATOM 527 SG CYS A 40 6.390 4.933 2.265 1.00 0.00 S ATOM 0 H CYS A 40 8.896 5.870 -1.092 1.00 0.00 H new ATOM 0 HA CYS A 40 7.448 7.282 0.944 1.00 0.00 H new ATOM 0 HB2 CYS A 40 6.940 4.990 -0.080 1.00 0.00 H new ATOM 0 HB3 CYS A 40 8.271 4.364 0.872 1.00 0.00 H new ATOM 532 N GLY A 41 9.094 7.564 2.752 1.00 0.00 N ATOM 533 CA GLY A 41 10.048 7.747 3.824 1.00 0.00 C ATOM 534 C GLY A 41 9.605 7.073 5.105 1.00 0.00 C ATOM 535 O GLY A 41 10.323 7.086 6.102 1.00 0.00 O ATOM 0 H GLY A 41 8.312 8.219 2.757 1.00 0.00 H new ATOM 0 HA2 GLY A 41 11.015 7.346 3.520 1.00 0.00 H new ATOM 0 HA3 GLY A 41 10.188 8.813 4.006 1.00 0.00 H new ATOM 539 N ALA A 42 8.420 6.482 5.082 1.00 0.00 N ATOM 540 CA ALA A 42 7.874 5.848 6.265 1.00 0.00 C ATOM 541 C ALA A 42 7.730 4.342 6.062 1.00 0.00 C ATOM 542 O ALA A 42 8.653 3.681 5.579 1.00 0.00 O ATOM 543 CB ALA A 42 6.541 6.483 6.637 1.00 0.00 C ATOM 0 H ALA A 42 7.822 6.430 4.258 1.00 0.00 H new ATOM 0 HA ALA A 42 8.568 6.003 7.091 1.00 0.00 H new ATOM 0 HB1 ALA A 42 6.142 5.997 7.527 1.00 0.00 H new ATOM 0 HB2 ALA A 42 6.687 7.544 6.838 1.00 0.00 H new ATOM 0 HB3 ALA A 42 5.838 6.363 5.813 1.00 0.00 H new ATOM 549 N SER A 43 6.576 3.806 6.421 1.00 0.00 N ATOM 550 CA SER A 43 6.344 2.379 6.336 1.00 0.00 C ATOM 551 C SER A 43 5.841 1.980 4.954 1.00 0.00 C ATOM 552 O SER A 43 4.660 2.133 4.640 1.00 0.00 O ATOM 553 CB SER A 43 5.349 1.946 7.415 1.00 0.00 C ATOM 554 OG SER A 43 5.872 2.197 8.709 1.00 0.00 O ATOM 0 H SER A 43 5.784 4.342 6.775 1.00 0.00 H new ATOM 0 HA SER A 43 7.293 1.869 6.502 1.00 0.00 H new ATOM 0 HB2 SER A 43 4.409 2.483 7.287 1.00 0.00 H new ATOM 0 HB3 SER A 43 5.127 0.884 7.307 1.00 0.00 H new ATOM 0 HG SER A 43 5.221 1.915 9.385 1.00 0.00 H new ATOM 560 N VAL A 44 6.752 1.483 4.129 1.00 0.00 N ATOM 561 CA VAL A 44 6.394 0.944 2.825 1.00 0.00 C ATOM 562 C VAL A 44 5.848 -0.465 2.998 1.00 0.00 C ATOM 563 O VAL A 44 6.569 -1.449 2.831 1.00 0.00 O ATOM 564 CB VAL A 44 7.602 0.904 1.865 1.00 0.00 C ATOM 565 CG1 VAL A 44 7.154 1.132 0.430 1.00 0.00 C ATOM 566 CG2 VAL A 44 8.652 1.928 2.266 1.00 0.00 C ATOM 0 H VAL A 44 7.749 1.442 4.341 1.00 0.00 H new ATOM 0 HA VAL A 44 5.640 1.599 2.389 1.00 0.00 H new ATOM 0 HB VAL A 44 8.053 -0.086 1.933 1.00 0.00 H new ATOM 0 HG11 VAL A 44 8.020 1.100 -0.231 1.00 0.00 H new ATOM 0 HG12 VAL A 44 6.448 0.353 0.141 1.00 0.00 H new ATOM 0 HG13 VAL A 44 6.672 2.106 0.350 1.00 0.00 H new ATOM 0 HG21 VAL A 44 9.492 1.878 1.573 1.00 0.00 H new ATOM 0 HG22 VAL A 44 8.216 2.927 2.237 1.00 0.00 H new ATOM 0 HG23 VAL A 44 9.002 1.714 3.276 1.00 0.00 H new ATOM 576 N LYS A 45 4.580 -0.549 3.352 1.00 0.00 N ATOM 577 CA LYS A 45 3.971 -1.810 3.716 1.00 0.00 C ATOM 578 C LYS A 45 3.343 -2.500 2.517 1.00 0.00 C ATOM 579 O LYS A 45 3.303 -1.957 1.412 1.00 0.00 O ATOM 580 CB LYS A 45 2.905 -1.575 4.780 1.00 0.00 C ATOM 581 CG LYS A 45 3.468 -1.374 6.169 1.00 0.00 C ATOM 582 CD LYS A 45 2.612 -2.067 7.206 1.00 0.00 C ATOM 583 CE LYS A 45 2.603 -1.302 8.510 1.00 0.00 C ATOM 584 NZ LYS A 45 3.140 -2.116 9.627 1.00 0.00 N ATOM 0 H LYS A 45 3.948 0.250 3.395 1.00 0.00 H new ATOM 0 HA LYS A 45 4.756 -2.459 4.105 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.317 -0.699 4.506 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.223 -2.425 4.793 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.485 -1.763 6.213 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.524 -0.309 6.392 1.00 0.00 H new ATOM 0 HD2 LYS A 45 1.593 -2.166 6.833 1.00 0.00 H new ATOM 0 HD3 LYS A 45 2.988 -3.076 7.376 1.00 0.00 H new ATOM 0 HE2 LYS A 45 3.196 -0.394 8.403 1.00 0.00 H new ATOM 0 HE3 LYS A 45 1.584 -0.992 8.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.118 -1.558 10.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 2.559 -2.970 9.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.121 -2.391 9.416 1.00 0.00 H new ATOM 598 N CYS A 46 2.847 -3.698 2.764 1.00 0.00 N ATOM 599 CA CYS A 46 2.136 -4.466 1.760 1.00 0.00 C ATOM 600 C CYS A 46 0.799 -4.899 2.338 1.00 0.00 C ATOM 601 O CYS A 46 0.742 -5.787 3.194 1.00 0.00 O ATOM 602 CB CYS A 46 2.952 -5.688 1.335 1.00 0.00 C ATOM 603 SG CYS A 46 4.518 -5.287 0.494 1.00 0.00 S ATOM 0 H CYS A 46 2.926 -4.166 3.667 1.00 0.00 H new ATOM 0 HA CYS A 46 1.976 -3.849 0.876 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.170 -6.289 2.217 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.344 -6.304 0.672 1.00 0.00 H new ATOM 608 N CYS A 47 -0.270 -4.264 1.890 1.00 0.00 N ATOM 609 CA CYS A 47 -1.587 -4.509 2.459 1.00 0.00 C ATOM 610 C CYS A 47 -2.558 -5.006 1.398 1.00 0.00 C ATOM 611 O CYS A 47 -2.433 -4.667 0.219 1.00 0.00 O ATOM 612 CB CYS A 47 -2.125 -3.238 3.116 1.00 0.00 C ATOM 613 SG CYS A 47 -1.183 -2.713 4.586 1.00 0.00 S ATOM 0 H CYS A 47 -0.254 -3.577 1.136 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.489 -5.285 3.218 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -2.117 -2.431 2.384 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -3.165 -3.400 3.401 1.00 0.00 H new ATOM 618 N LYS A 48 -3.508 -5.822 1.822 1.00 0.00 N ATOM 619 CA LYS A 48 -4.489 -6.384 0.917 1.00 0.00 C ATOM 620 C LYS A 48 -5.695 -5.466 0.771 1.00 0.00 C ATOM 621 O LYS A 48 -6.594 -5.463 1.609 1.00 0.00 O ATOM 622 CB LYS A 48 -4.936 -7.753 1.419 1.00 0.00 C ATOM 623 CG LYS A 48 -5.095 -8.775 0.313 1.00 0.00 C ATOM 624 CD LYS A 48 -5.102 -10.183 0.868 1.00 0.00 C ATOM 625 CE LYS A 48 -6.516 -10.720 0.978 1.00 0.00 C ATOM 626 NZ LYS A 48 -6.816 -11.700 -0.094 1.00 0.00 N ATOM 0 H LYS A 48 -3.619 -6.110 2.794 1.00 0.00 H new ATOM 0 HA LYS A 48 -4.023 -6.491 -0.063 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -4.209 -8.122 2.143 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -5.885 -7.647 1.945 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -6.023 -8.589 -0.227 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -4.282 -8.668 -0.405 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -4.512 -10.834 0.223 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -4.629 -10.192 1.850 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -6.651 -11.192 1.951 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -7.224 -9.893 0.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -7.344 -12.502 0.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -7.388 -11.243 -0.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -5.926 -12.044 -0.509 1.00 0.00 H new ATOM 640 N ASP A 49 -5.698 -4.677 -0.288 1.00 0.00 N ATOM 641 CA ASP A 49 -6.838 -3.830 -0.600 1.00 0.00 C ATOM 642 C ASP A 49 -7.622 -4.441 -1.747 1.00 0.00 C ATOM 643 O ASP A 49 -7.197 -4.378 -2.900 1.00 0.00 O ATOM 644 CB ASP A 49 -6.376 -2.420 -0.963 1.00 0.00 C ATOM 645 CG ASP A 49 -7.331 -1.348 -0.474 1.00 0.00 C ATOM 646 OD1 ASP A 49 -8.243 -1.666 0.311 1.00 0.00 O ATOM 647 OD2 ASP A 49 -7.164 -0.176 -0.873 1.00 0.00 O ATOM 0 H ASP A 49 -4.924 -4.604 -0.948 1.00 0.00 H new ATOM 0 HA ASP A 49 -7.480 -3.760 0.278 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -5.389 -2.244 -0.536 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -6.273 -2.343 -2.045 1.00 0.00 H new ATOM 761 N LEU A 59 -5.935 6.657 1.841 1.00 0.00 N ATOM 762 CA LEU A 59 -6.367 5.289 2.091 1.00 0.00 C ATOM 763 C LEU A 59 -5.991 4.845 3.499 1.00 0.00 C ATOM 764 O LEU A 59 -4.889 4.351 3.737 1.00 0.00 O ATOM 765 CB LEU A 59 -5.761 4.338 1.054 1.00 0.00 C ATOM 766 CG LEU A 59 -6.158 4.620 -0.395 1.00 0.00 C ATOM 767 CD1 LEU A 59 -5.028 5.321 -1.131 1.00 0.00 C ATOM 768 CD2 LEU A 59 -6.537 3.328 -1.101 1.00 0.00 C ATOM 0 HA LEU A 59 -7.453 5.258 2.004 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -4.675 4.384 1.132 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -6.055 3.318 1.303 1.00 0.00 H new ATOM 0 HG LEU A 59 -7.026 5.280 -0.394 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -5.329 5.514 -2.161 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -4.802 6.266 -0.636 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -4.141 4.687 -1.125 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -6.817 3.545 -2.132 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -5.687 2.646 -1.092 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -7.379 2.865 -0.586 1.00 0.00 H new ATOM 780 N ILE A 60 -6.904 5.041 4.436 1.00 0.00 N ATOM 781 CA ILE A 60 -6.720 4.528 5.783 1.00 0.00 C ATOM 782 C ILE A 60 -7.070 3.046 5.799 1.00 0.00 C ATOM 783 O ILE A 60 -8.243 2.666 5.782 1.00 0.00 O ATOM 784 CB ILE A 60 -7.580 5.288 6.820 1.00 0.00 C ATOM 785 CG1 ILE A 60 -7.283 6.791 6.756 1.00 0.00 C ATOM 786 CG2 ILE A 60 -7.327 4.751 8.224 1.00 0.00 C ATOM 787 CD1 ILE A 60 -8.343 7.647 7.413 1.00 0.00 C ATOM 0 H ILE A 60 -7.776 5.549 4.290 1.00 0.00 H new ATOM 0 HA ILE A 60 -5.677 4.675 6.064 1.00 0.00 H new ATOM 0 HB ILE A 60 -8.632 5.131 6.580 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -6.323 6.984 7.236 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -7.183 7.089 5.712 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -7.941 5.298 8.939 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -7.584 3.692 8.260 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -6.275 4.878 8.478 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -8.066 8.698 7.329 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -9.301 7.484 6.918 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -8.428 7.377 8.466 1.00 0.00 H new ATOM 799 N ILE A 61 -6.044 2.215 5.807 1.00 0.00 N ATOM 800 CA ILE A 61 -6.221 0.787 5.645 1.00 0.00 C ATOM 801 C ILE A 61 -6.407 0.095 6.993 1.00 0.00 C ATOM 802 O ILE A 61 -5.874 0.534 8.015 1.00 0.00 O ATOM 803 CB ILE A 61 -5.033 0.173 4.854 1.00 0.00 C ATOM 804 CG1 ILE A 61 -5.542 -0.440 3.549 1.00 0.00 C ATOM 805 CG2 ILE A 61 -4.262 -0.860 5.673 1.00 0.00 C ATOM 806 CD1 ILE A 61 -4.465 -0.620 2.506 1.00 0.00 C ATOM 0 H ILE A 61 -5.074 2.509 5.925 1.00 0.00 H new ATOM 0 HA ILE A 61 -7.131 0.623 5.067 1.00 0.00 H new ATOM 0 HB ILE A 61 -4.334 0.978 4.628 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -5.994 -1.408 3.764 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -6.329 0.195 3.141 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -3.442 -1.259 5.076 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -3.861 -0.388 6.570 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -4.932 -1.671 5.959 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -4.898 -1.059 1.608 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -4.029 0.349 2.262 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -3.689 -1.280 2.894 1.00 0.00 H new ATOM 818 N ASN A 62 -7.207 -0.961 6.989 1.00 0.00 N ATOM 819 CA ASN A 62 -7.400 -1.786 8.169 1.00 0.00 C ATOM 820 C ASN A 62 -6.117 -2.559 8.473 1.00 0.00 C ATOM 821 O ASN A 62 -5.642 -3.335 7.644 1.00 0.00 O ATOM 822 CB ASN A 62 -8.572 -2.751 7.948 1.00 0.00 C ATOM 823 CG ASN A 62 -8.567 -3.925 8.912 1.00 0.00 C ATOM 824 OD1 ASN A 62 -8.431 -3.751 10.124 1.00 0.00 O ATOM 825 ND2 ASN A 62 -8.717 -5.126 8.382 1.00 0.00 N ATOM 0 H ASN A 62 -7.737 -1.267 6.173 1.00 0.00 H new ATOM 0 HA ASN A 62 -7.634 -1.148 9.021 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -9.509 -2.205 8.055 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -8.537 -3.128 6.926 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -8.723 -5.951 8.982 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -8.827 -5.228 7.373 1.00 0.00 H new ATOM 832 N ALA A 63 -5.572 -2.356 9.666 1.00 0.00 N ATOM 833 CA ALA A 63 -4.277 -2.923 10.034 1.00 0.00 C ATOM 834 C ALA A 63 -4.389 -4.401 10.417 1.00 0.00 C ATOM 835 O ALA A 63 -3.669 -4.886 11.292 1.00 0.00 O ATOM 836 CB ALA A 63 -3.665 -2.123 11.174 1.00 0.00 C ATOM 0 H ALA A 63 -6.009 -1.799 10.401 1.00 0.00 H new ATOM 0 HA ALA A 63 -3.627 -2.863 9.161 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -2.700 -2.552 11.442 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -3.527 -1.088 10.860 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -4.329 -2.154 12.038 1.00 0.00 H new ATOM 842 N ALA A 64 -5.277 -5.119 9.746 1.00 0.00 N ATOM 843 CA ALA A 64 -5.454 -6.539 9.997 1.00 0.00 C ATOM 844 C ALA A 64 -5.371 -7.326 8.697 1.00 0.00 C ATOM 845 O ALA A 64 -5.734 -8.501 8.645 1.00 0.00 O ATOM 846 CB ALA A 64 -6.783 -6.793 10.694 1.00 0.00 C ATOM 0 H ALA A 64 -5.887 -4.739 9.022 1.00 0.00 H new ATOM 0 HA ALA A 64 -4.651 -6.877 10.652 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -6.901 -7.861 10.875 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -6.803 -6.260 11.644 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -7.598 -6.440 10.062 1.00 0.00 H new ATOM 852 N ASN A 65 -4.889 -6.674 7.644 1.00 0.00 N ATOM 853 CA ASN A 65 -4.770 -7.316 6.343 1.00 0.00 C ATOM 854 C ASN A 65 -3.455 -6.936 5.670 1.00 0.00 C ATOM 855 O ASN A 65 -3.396 -6.722 4.459 1.00 0.00 O ATOM 856 CB ASN A 65 -5.955 -6.939 5.447 1.00 0.00 C ATOM 857 CG ASN A 65 -6.589 -8.151 4.791 1.00 0.00 C ATOM 858 OD1 ASN A 65 -5.899 -9.080 4.372 1.00 0.00 O ATOM 859 ND2 ASN A 65 -7.909 -8.156 4.702 1.00 0.00 N ATOM 0 H ASN A 65 -4.575 -5.704 7.667 1.00 0.00 H new ATOM 0 HA ASN A 65 -4.778 -8.395 6.495 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -6.705 -6.416 6.041 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -5.619 -6.246 4.676 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -8.388 -8.948 4.275 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -8.447 -7.367 5.061 1.00 0.00 H new ATOM 866 N CYS A 66 -2.404 -6.843 6.471 1.00 0.00 N ATOM 867 CA CYS A 66 -1.074 -6.551 5.961 1.00 0.00 C ATOM 868 C CYS A 66 -0.075 -7.561 6.517 1.00 0.00 C ATOM 869 O CYS A 66 -0.297 -8.135 7.583 1.00 0.00 O ATOM 870 CB CYS A 66 -0.650 -5.129 6.345 1.00 0.00 C ATOM 871 SG CYS A 66 -1.936 -3.862 6.082 1.00 0.00 S ATOM 0 H CYS A 66 -2.448 -6.966 7.483 1.00 0.00 H new ATOM 0 HA CYS A 66 -1.093 -6.624 4.874 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -0.359 -5.121 7.395 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.234 -4.858 5.767 1.00 0.00 H new ATOM 876 N VAL A 67 1.013 -7.788 5.791 1.00 0.00 N ATOM 877 CA VAL A 67 2.038 -8.724 6.243 1.00 0.00 C ATOM 878 C VAL A 67 2.818 -8.138 7.413 1.00 0.00 C ATOM 879 O VAL A 67 2.783 -8.670 8.523 1.00 0.00 O ATOM 880 CB VAL A 67 3.029 -9.113 5.119 1.00 0.00 C ATOM 881 CG1 VAL A 67 2.839 -10.570 4.725 1.00 0.00 C ATOM 882 CG2 VAL A 67 2.879 -8.206 3.905 1.00 0.00 C ATOM 0 H VAL A 67 1.209 -7.342 4.895 1.00 0.00 H new ATOM 0 HA VAL A 67 1.513 -9.627 6.555 1.00 0.00 H new ATOM 0 HB VAL A 67 4.040 -8.983 5.506 1.00 0.00 H new ATOM 0 HG11 VAL A 67 3.543 -10.828 3.934 1.00 0.00 H new ATOM 0 HG12 VAL A 67 3.017 -11.207 5.591 1.00 0.00 H new ATOM 0 HG13 VAL A 67 1.820 -10.720 4.367 1.00 0.00 H new ATOM 0 HG21 VAL A 67 3.590 -8.507 3.136 1.00 0.00 H new ATOM 0 HG22 VAL A 67 1.865 -8.287 3.514 1.00 0.00 H new ATOM 0 HG23 VAL A 67 3.075 -7.174 4.196 1.00 0.00 H new