USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 312 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 SER OG : rot -178:sc= -0.724 USER MOD Set 1.2: A 14 ASN :FLIP amide:sc= -0.644 F(o=-5.7,f=-2.5) USER MOD Set 1.3: A 46 LYS NZ :NH3+ -112:sc= -1.16! (180deg=-1.69) USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 11 ASN :FLIP amide:sc= -0.461 F(o=-1.5,f=-0.46) USER MOD Set 3.1: A 6 ASN : amide:sc= -0.8 K(o=-1.4,f=-6.3!) USER MOD Set 3.2: A 8 THR OG1 : rot 60:sc= -0.552 USER MOD Single : A 13 TYR OH : rot -30:sc= -3.15 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0.0836 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot -40:sc= -6.03! USER MOD Single : A 33 LYS NZ :NH3+ 158:sc= -1.05 (180deg=-1.21) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 68:sc= 0.641 USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.24 USER MOD Single : A 42 SER OG : rot -137:sc= 0.766 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N SER A 2 -4.498 2.203 -1.645 1.00 0.00 N ATOM 26 CA SER A 2 -3.085 2.394 -1.337 1.00 0.00 C ATOM 27 C SER A 2 -2.255 2.503 -2.613 1.00 0.00 C ATOM 28 O SER A 2 -2.720 2.164 -3.702 1.00 0.00 O ATOM 29 CB SER A 2 -2.567 1.244 -0.473 1.00 0.00 C ATOM 30 OG SER A 2 -2.270 0.105 -1.262 1.00 0.00 O ATOM 0 HA SER A 2 -2.986 3.327 -0.783 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.673 1.562 0.063 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.313 0.985 0.278 1.00 0.00 H new ATOM 0 HG SER A 2 -1.971 -0.626 -0.682 1.00 0.00 H new ATOM 36 N CYS A 3 -1.023 2.982 -2.468 1.00 0.00 N ATOM 37 CA CYS A 3 -0.123 3.141 -3.603 1.00 0.00 C ATOM 38 C CYS A 3 1.133 2.297 -3.414 1.00 0.00 C ATOM 39 O CYS A 3 1.729 2.292 -2.339 1.00 0.00 O ATOM 40 CB CYS A 3 0.254 4.615 -3.778 1.00 0.00 C ATOM 41 SG CYS A 3 1.438 4.933 -5.124 1.00 0.00 S ATOM 0 H CYS A 3 -0.625 3.267 -1.573 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.638 2.799 -4.501 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.653 5.190 -3.965 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.678 4.983 -2.843 1.00 0.00 H new ATOM 46 N CYS A 4 1.531 1.586 -4.464 1.00 0.00 N ATOM 47 CA CYS A 4 2.718 0.741 -4.403 1.00 0.00 C ATOM 48 C CYS A 4 3.420 0.697 -5.759 1.00 0.00 C ATOM 49 O CYS A 4 2.771 0.552 -6.796 1.00 0.00 O ATOM 50 CB CYS A 4 2.340 -0.671 -3.957 1.00 0.00 C ATOM 51 SG CYS A 4 1.659 -0.756 -2.268 1.00 0.00 S ATOM 0 H CYS A 4 1.051 1.578 -5.364 1.00 0.00 H new ATOM 0 HA CYS A 4 3.406 1.168 -3.674 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.607 -1.078 -4.654 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.223 -1.308 -4.015 1.00 0.00 H new ATOM 56 N PRO A 5 4.757 0.831 -5.771 1.00 0.00 N ATOM 57 CA PRO A 5 5.540 0.818 -7.011 1.00 0.00 C ATOM 58 C PRO A 5 5.646 -0.568 -7.641 1.00 0.00 C ATOM 59 O PRO A 5 6.034 -0.698 -8.802 1.00 0.00 O ATOM 60 CB PRO A 5 6.918 1.304 -6.562 1.00 0.00 C ATOM 61 CG PRO A 5 7.008 0.907 -5.130 1.00 0.00 C ATOM 62 CD PRO A 5 5.612 1.018 -4.581 1.00 0.00 C ATOM 0 HA PRO A 5 5.077 1.434 -7.781 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.712 0.845 -7.151 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.016 2.383 -6.681 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.387 -0.110 -5.030 1.00 0.00 H new ATOM 0 HG3 PRO A 5 7.694 1.557 -4.587 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.417 0.259 -3.824 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.441 1.987 -4.112 1.00 0.00 H new ATOM 70 N ASN A 6 5.307 -1.606 -6.879 1.00 0.00 N ATOM 71 CA ASN A 6 5.381 -2.970 -7.390 1.00 0.00 C ATOM 72 C ASN A 6 4.592 -3.934 -6.512 1.00 0.00 C ATOM 73 O ASN A 6 4.356 -3.668 -5.332 1.00 0.00 O ATOM 74 CB ASN A 6 6.839 -3.428 -7.490 1.00 0.00 C ATOM 75 CG ASN A 6 7.696 -2.902 -6.354 1.00 0.00 C ATOM 76 OD1 ASN A 6 7.218 -2.714 -5.236 1.00 0.00 O ATOM 77 ND2 ASN A 6 8.972 -2.662 -6.638 1.00 0.00 N ATOM 0 H ASN A 6 4.982 -1.529 -5.915 1.00 0.00 H new ATOM 0 HA ASN A 6 4.938 -2.974 -8.386 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.874 -4.517 -7.492 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.256 -3.094 -8.440 1.00 0.00 H new ATOM 0 HD21 ASN A 6 9.598 -2.307 -5.915 1.00 0.00 H new ATOM 0 HD22 ASN A 6 9.326 -2.832 -7.579 1.00 0.00 H new ATOM 84 N THR A 7 4.185 -5.057 -7.098 1.00 0.00 N ATOM 85 CA THR A 7 3.419 -6.069 -6.379 1.00 0.00 C ATOM 86 C THR A 7 4.094 -6.444 -5.063 1.00 0.00 C ATOM 87 O THR A 7 3.429 -6.843 -4.108 1.00 0.00 O ATOM 88 CB THR A 7 3.235 -7.315 -7.247 1.00 0.00 C ATOM 89 OG1 THR A 7 2.827 -8.420 -6.459 1.00 0.00 O ATOM 90 CG2 THR A 7 4.489 -7.721 -7.990 1.00 0.00 C ATOM 0 H THR A 7 4.374 -5.289 -8.073 1.00 0.00 H new ATOM 0 HA THR A 7 2.441 -5.646 -6.151 1.00 0.00 H new ATOM 0 HB THR A 7 2.472 -7.045 -7.977 1.00 0.00 H new ATOM 0 HG1 THR A 7 2.713 -9.207 -7.032 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.287 -8.611 -8.585 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.802 -6.909 -8.646 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.283 -7.936 -7.274 1.00 0.00 H new ATOM 98 N THR A 8 5.418 -6.309 -5.014 1.00 0.00 N ATOM 99 CA THR A 8 6.167 -6.630 -3.803 1.00 0.00 C ATOM 100 C THR A 8 5.592 -5.879 -2.609 1.00 0.00 C ATOM 101 O THR A 8 5.422 -6.445 -1.531 1.00 0.00 O ATOM 102 CB THR A 8 7.646 -6.285 -3.975 1.00 0.00 C ATOM 103 OG1 THR A 8 7.801 -5.129 -4.779 1.00 0.00 O ATOM 104 CG2 THR A 8 8.450 -7.398 -4.609 1.00 0.00 C ATOM 0 H THR A 8 5.990 -5.982 -5.793 1.00 0.00 H new ATOM 0 HA THR A 8 6.079 -7.701 -3.622 1.00 0.00 H new ATOM 0 HB THR A 8 8.023 -6.117 -2.966 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.343 -4.373 -4.356 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.491 -7.088 -4.702 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.392 -8.290 -3.985 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.048 -7.620 -5.598 1.00 0.00 H new ATOM 112 N GLY A 9 5.271 -4.606 -2.819 1.00 0.00 N ATOM 113 CA GLY A 9 4.691 -3.807 -1.760 1.00 0.00 C ATOM 114 C GLY A 9 3.211 -4.078 -1.632 1.00 0.00 C ATOM 115 O GLY A 9 2.678 -4.201 -0.527 1.00 0.00 O ATOM 0 H GLY A 9 5.403 -4.116 -3.704 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.189 -4.030 -0.816 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.855 -2.749 -1.965 1.00 0.00 H new ATOM 119 N ARG A 10 2.553 -4.195 -2.781 1.00 0.00 N ATOM 120 CA ARG A 10 1.128 -4.482 -2.828 1.00 0.00 C ATOM 121 C ARG A 10 0.811 -5.756 -2.053 1.00 0.00 C ATOM 122 O ARG A 10 -0.276 -5.906 -1.503 1.00 0.00 O ATOM 123 CB ARG A 10 0.674 -4.627 -4.274 1.00 0.00 C ATOM 124 CG ARG A 10 -0.434 -3.665 -4.639 1.00 0.00 C ATOM 125 CD ARG A 10 -1.668 -4.391 -5.131 1.00 0.00 C ATOM 126 NE ARG A 10 -2.141 -3.816 -6.377 1.00 0.00 N ATOM 127 CZ ARG A 10 -3.196 -4.261 -7.053 1.00 0.00 C ATOM 128 NH1 ARG A 10 -3.896 -5.294 -6.601 1.00 0.00 N ATOM 129 NH2 ARG A 10 -3.555 -3.671 -8.184 1.00 0.00 N ATOM 0 H ARG A 10 2.990 -4.094 -3.697 1.00 0.00 H new ATOM 0 HA ARG A 10 0.593 -3.653 -2.366 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.525 -4.462 -4.935 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.332 -5.648 -4.442 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.691 -3.059 -3.770 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.082 -2.981 -5.411 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.441 -5.447 -5.276 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.454 -4.334 -4.378 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.631 -3.019 -6.759 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.626 -5.751 -5.730 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.704 -5.630 -7.124 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.022 -2.876 -8.536 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.364 -4.012 -8.703 1.00 0.00 H new ATOM 143 N ASN A 11 1.773 -6.673 -2.023 1.00 0.00 N ATOM 144 CA ASN A 11 1.613 -7.942 -1.332 1.00 0.00 C ATOM 145 C ASN A 11 1.469 -7.749 0.170 1.00 0.00 C ATOM 146 O ASN A 11 0.509 -8.229 0.767 1.00 0.00 O ATOM 147 CB ASN A 11 2.811 -8.839 -1.631 1.00 0.00 C ATOM 148 CG ASN A 11 2.666 -9.588 -2.942 1.00 0.00 C ATOM 149 OD1 ASN A 11 3.638 -9.416 -3.830 1.00 0.00 O flip ATOM 150 ND2 ASN A 11 1.693 -10.313 -3.152 1.00 0.00 N flip ATOM 0 H ASN A 11 2.680 -6.556 -2.475 1.00 0.00 H new ATOM 0 HA ASN A 11 0.699 -8.413 -1.693 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.716 -8.232 -1.662 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.935 -9.556 -0.819 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.970 -10.415 -2.440 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.610 -10.811 -4.038 1.00 0.00 H new ATOM 157 N ILE A 12 2.421 -7.057 0.784 1.00 0.00 N ATOM 158 CA ILE A 12 2.366 -6.827 2.221 1.00 0.00 C ATOM 159 C ILE A 12 1.168 -5.968 2.584 1.00 0.00 C ATOM 160 O ILE A 12 0.443 -6.272 3.525 1.00 0.00 O ATOM 161 CB ILE A 12 3.653 -6.161 2.745 1.00 0.00 C ATOM 162 CG1 ILE A 12 4.859 -7.060 2.483 1.00 0.00 C ATOM 163 CG2 ILE A 12 3.535 -5.851 4.232 1.00 0.00 C ATOM 164 CD1 ILE A 12 5.527 -6.791 1.156 1.00 0.00 C ATOM 0 H ILE A 12 3.231 -6.650 0.316 1.00 0.00 H new ATOM 0 HA ILE A 12 2.268 -7.804 2.695 1.00 0.00 H new ATOM 0 HB ILE A 12 3.794 -5.221 2.211 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.587 -6.922 3.283 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.541 -8.102 2.517 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.455 -5.381 4.580 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.697 -5.174 4.397 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.368 -6.776 4.784 1.00 0.00 H new ATOM 0 HD11 ILE A 12 6.376 -7.464 1.033 1.00 0.00 H new ATOM 0 HD12 ILE A 12 4.813 -6.956 0.349 1.00 0.00 H new ATOM 0 HD13 ILE A 12 5.875 -5.758 1.127 1.00 0.00 H new ATOM 176 N TYR A 13 0.960 -4.898 1.833 1.00 0.00 N ATOM 177 CA TYR A 13 -0.156 -4.003 2.076 1.00 0.00 C ATOM 178 C TYR A 13 -1.483 -4.751 1.968 1.00 0.00 C ATOM 179 O TYR A 13 -2.351 -4.637 2.838 1.00 0.00 O ATOM 180 CB TYR A 13 -0.113 -2.856 1.070 1.00 0.00 C ATOM 181 CG TYR A 13 -0.774 -1.588 1.552 1.00 0.00 C ATOM 182 CD1 TYR A 13 -2.136 -1.553 1.826 1.00 0.00 C ATOM 183 CD2 TYR A 13 -0.040 -0.423 1.728 1.00 0.00 C ATOM 184 CE1 TYR A 13 -2.746 -0.392 2.261 1.00 0.00 C ATOM 185 CE2 TYR A 13 -0.643 0.741 2.161 1.00 0.00 C ATOM 186 CZ TYR A 13 -1.996 0.752 2.426 1.00 0.00 C ATOM 187 OH TYR A 13 -2.599 1.910 2.856 1.00 0.00 O ATOM 0 H TYR A 13 1.553 -4.629 1.048 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.075 -3.603 3.087 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.927 -2.640 0.825 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.597 -3.177 0.148 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.727 -2.448 1.697 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.020 -0.427 1.523 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.805 -0.381 2.471 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.057 1.639 2.292 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.531 1.926 2.552 1.00 0.00 H new ATOM 197 N ASN A 14 -1.632 -5.521 0.892 1.00 0.00 N ATOM 198 CA ASN A 14 -2.842 -6.285 0.656 1.00 0.00 C ATOM 199 C ASN A 14 -3.005 -7.403 1.680 1.00 0.00 C ATOM 200 O ASN A 14 -4.051 -7.519 2.316 1.00 0.00 O ATOM 201 CB ASN A 14 -2.822 -6.860 -0.756 1.00 0.00 C ATOM 202 CG ASN A 14 -3.236 -5.839 -1.800 1.00 0.00 C ATOM 203 OD1 ASN A 14 -2.531 -4.712 -1.845 1.00 0.00 O flip ATOM 204 ND2 ASN A 14 -4.178 -6.063 -2.560 1.00 0.00 N flip ATOM 0 H ASN A 14 -0.921 -5.628 0.169 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.694 -5.614 0.762 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.820 -7.223 -0.984 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.491 -7.719 -0.806 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -4.692 -6.942 -2.490 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -4.445 -5.370 -3.259 1.00 0.00 H new ATOM 211 N THR A 15 -1.969 -8.227 1.846 1.00 0.00 N ATOM 212 CA THR A 15 -2.036 -9.321 2.809 1.00 0.00 C ATOM 213 C THR A 15 -2.213 -8.768 4.213 1.00 0.00 C ATOM 214 O THR A 15 -2.950 -9.325 5.026 1.00 0.00 O ATOM 215 CB THR A 15 -0.782 -10.187 2.731 1.00 0.00 C ATOM 216 OG1 THR A 15 -0.928 -11.351 3.524 1.00 0.00 O ATOM 217 CG2 THR A 15 0.476 -9.478 3.182 1.00 0.00 C ATOM 0 H THR A 15 -1.089 -8.158 1.335 1.00 0.00 H new ATOM 0 HA THR A 15 -2.895 -9.946 2.565 1.00 0.00 H new ATOM 0 HB THR A 15 -0.674 -10.436 1.675 1.00 0.00 H new ATOM 0 HG1 THR A 15 -0.115 -11.894 3.460 1.00 0.00 H new ATOM 0 HG21 THR A 15 1.325 -10.156 3.099 1.00 0.00 H new ATOM 0 HG22 THR A 15 0.646 -8.604 2.554 1.00 0.00 H new ATOM 0 HG23 THR A 15 0.364 -9.163 4.219 1.00 0.00 H new ATOM 225 N CYS A 16 -1.549 -7.650 4.477 1.00 0.00 N ATOM 226 CA CYS A 16 -1.645 -6.988 5.766 1.00 0.00 C ATOM 227 C CYS A 16 -3.106 -6.698 6.069 1.00 0.00 C ATOM 228 O CYS A 16 -3.652 -7.161 7.070 1.00 0.00 O ATOM 229 CB CYS A 16 -0.832 -5.693 5.743 1.00 0.00 C ATOM 230 SG CYS A 16 -1.240 -4.501 7.058 1.00 0.00 S ATOM 0 H CYS A 16 -0.935 -7.183 3.810 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.242 -7.633 6.546 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.226 -5.945 5.818 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.977 -5.209 4.777 1.00 0.00 H new ATOM 235 N ARG A 17 -3.742 -5.947 5.175 1.00 0.00 N ATOM 236 CA ARG A 17 -5.148 -5.619 5.331 1.00 0.00 C ATOM 237 C ARG A 17 -5.976 -6.898 5.362 1.00 0.00 C ATOM 238 O ARG A 17 -6.928 -7.018 6.134 1.00 0.00 O ATOM 239 CB ARG A 17 -5.615 -4.712 4.192 1.00 0.00 C ATOM 240 CG ARG A 17 -5.773 -3.256 4.599 1.00 0.00 C ATOM 241 CD ARG A 17 -7.201 -2.946 5.016 1.00 0.00 C ATOM 242 NE ARG A 17 -7.354 -1.563 5.463 1.00 0.00 N ATOM 243 CZ ARG A 17 -7.373 -0.517 4.640 1.00 0.00 C ATOM 244 NH1 ARG A 17 -7.250 -0.691 3.330 1.00 0.00 N ATOM 245 NH2 ARG A 17 -7.516 0.707 5.130 1.00 0.00 N ATOM 0 H ARG A 17 -3.305 -5.557 4.340 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.283 -5.085 6.272 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.900 -4.776 3.372 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.568 -5.080 3.813 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.095 -3.032 5.423 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.488 -2.612 3.767 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -7.872 -3.132 4.177 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.499 -3.621 5.818 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.452 -1.389 6.463 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.140 -1.631 2.948 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.265 0.115 2.705 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.611 0.846 6.136 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.531 1.510 4.501 1.00 0.00 H new ATOM 259 N LEU A 18 -5.595 -7.863 4.523 1.00 0.00 N ATOM 260 CA LEU A 18 -6.299 -9.136 4.465 1.00 0.00 C ATOM 261 C LEU A 18 -6.151 -9.898 5.775 1.00 0.00 C ATOM 262 O LEU A 18 -6.927 -10.809 6.065 1.00 0.00 O ATOM 263 CB LEU A 18 -5.774 -9.977 3.298 1.00 0.00 C ATOM 264 CG LEU A 18 -6.654 -9.967 2.047 1.00 0.00 C ATOM 265 CD1 LEU A 18 -6.058 -10.858 0.969 1.00 0.00 C ATOM 266 CD2 LEU A 18 -8.068 -10.410 2.388 1.00 0.00 C ATOM 0 H LEU A 18 -4.807 -7.784 3.880 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.359 -8.935 4.307 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -4.781 -9.617 3.028 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.659 -11.007 3.635 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.697 -8.948 1.663 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.697 -10.839 0.086 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.064 -10.495 0.705 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.984 -11.880 1.341 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.681 -10.397 1.487 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.044 -11.420 2.796 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.494 -9.730 3.126 1.00 0.00 H new ATOM 278 N GLY A 19 -5.159 -9.514 6.570 1.00 0.00 N ATOM 279 CA GLY A 19 -4.940 -10.162 7.842 1.00 0.00 C ATOM 280 C GLY A 19 -5.295 -9.262 9.008 1.00 0.00 C ATOM 281 O GLY A 19 -4.900 -9.525 10.145 1.00 0.00 O ATOM 0 H GLY A 19 -4.503 -8.764 6.353 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.537 -11.072 7.892 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.895 -10.462 7.921 1.00 0.00 H new ATOM 285 N GLY A 20 -6.036 -8.191 8.729 1.00 0.00 N ATOM 286 CA GLY A 20 -6.418 -7.270 9.778 1.00 0.00 C ATOM 287 C GLY A 20 -5.225 -6.527 10.341 1.00 0.00 C ATOM 288 O GLY A 20 -4.914 -6.637 11.527 1.00 0.00 O ATOM 0 H GLY A 20 -6.375 -7.949 7.798 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.140 -6.553 9.386 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -6.915 -7.818 10.579 1.00 0.00 H new ATOM 292 N GLY A 21 -4.556 -5.769 9.481 1.00 0.00 N ATOM 293 CA GLY A 21 -3.397 -5.011 9.897 1.00 0.00 C ATOM 294 C GLY A 21 -3.508 -3.553 9.513 1.00 0.00 C ATOM 295 O GLY A 21 -3.676 -3.219 8.340 1.00 0.00 O ATOM 0 H GLY A 21 -4.800 -5.667 8.496 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.278 -5.094 10.977 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.502 -5.438 9.444 1.00 0.00 H new ATOM 299 N SER A 22 -3.423 -2.689 10.514 1.00 0.00 N ATOM 300 CA SER A 22 -3.520 -1.241 10.311 1.00 0.00 C ATOM 301 C SER A 22 -2.788 -0.801 9.049 1.00 0.00 C ATOM 302 O SER A 22 -1.865 -1.468 8.585 1.00 0.00 O ATOM 303 CB SER A 22 -2.958 -0.493 11.520 1.00 0.00 C ATOM 304 OG SER A 22 -2.827 -1.351 12.640 1.00 0.00 O ATOM 0 H SER A 22 -3.286 -2.964 11.486 1.00 0.00 H new ATOM 0 HA SER A 22 -4.576 -0.998 10.194 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.986 -0.069 11.268 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.614 0.340 11.772 1.00 0.00 H new ATOM 0 HG SER A 22 -2.464 -0.847 13.398 1.00 0.00 H new ATOM 310 N ARG A 23 -3.220 0.325 8.499 1.00 0.00 N ATOM 311 CA ARG A 23 -2.624 0.868 7.285 1.00 0.00 C ATOM 312 C ARG A 23 -1.141 1.149 7.475 1.00 0.00 C ATOM 313 O ARG A 23 -0.334 0.937 6.570 1.00 0.00 O ATOM 314 CB ARG A 23 -3.351 2.150 6.875 1.00 0.00 C ATOM 315 CG ARG A 23 -3.568 2.274 5.377 1.00 0.00 C ATOM 316 CD ARG A 23 -4.746 3.180 5.055 1.00 0.00 C ATOM 317 NE ARG A 23 -4.712 4.421 5.828 1.00 0.00 N ATOM 318 CZ ARG A 23 -5.371 4.609 6.971 1.00 0.00 C ATOM 319 NH1 ARG A 23 -6.115 3.640 7.491 1.00 0.00 N ATOM 320 NH2 ARG A 23 -5.283 5.775 7.599 1.00 0.00 N ATOM 0 H ARG A 23 -3.986 0.884 8.876 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.728 0.124 6.495 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.317 2.186 7.378 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.778 3.010 7.223 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.666 2.669 4.910 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.741 1.286 4.951 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.741 3.416 3.991 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.677 2.651 5.260 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.148 5.192 5.470 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.186 2.741 7.015 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.615 3.795 8.366 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.712 6.524 7.207 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.786 5.922 8.474 1.00 0.00 H new ATOM 334 N GLU A 24 -0.796 1.638 8.652 1.00 0.00 N ATOM 335 CA GLU A 24 0.588 1.967 8.974 1.00 0.00 C ATOM 336 C GLU A 24 1.440 0.713 9.132 1.00 0.00 C ATOM 337 O GLU A 24 2.605 0.692 8.735 1.00 0.00 O ATOM 338 CB GLU A 24 0.644 2.814 10.246 1.00 0.00 C ATOM 339 CG GLU A 24 -0.568 3.713 10.424 1.00 0.00 C ATOM 340 CD GLU A 24 -0.314 4.857 11.384 1.00 0.00 C ATOM 341 OE1 GLU A 24 0.706 5.558 11.217 1.00 0.00 O ATOM 342 OE2 GLU A 24 -1.135 5.055 12.304 1.00 0.00 O ATOM 0 H GLU A 24 -1.457 1.818 9.408 1.00 0.00 H new ATOM 0 HA GLU A 24 0.999 2.541 8.144 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.728 2.155 11.110 1.00 0.00 H new ATOM 0 HB3 GLU A 24 1.544 3.429 10.225 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.861 4.116 9.455 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.406 3.118 10.788 1.00 0.00 H new ATOM 349 N ARG A 25 0.858 -0.327 9.715 1.00 0.00 N ATOM 350 CA ARG A 25 1.574 -1.580 9.923 1.00 0.00 C ATOM 351 C ARG A 25 2.143 -2.106 8.610 1.00 0.00 C ATOM 352 O ARG A 25 3.307 -2.500 8.538 1.00 0.00 O ATOM 353 CB ARG A 25 0.645 -2.625 10.545 1.00 0.00 C ATOM 354 CG ARG A 25 1.363 -3.624 11.438 1.00 0.00 C ATOM 355 CD ARG A 25 0.616 -4.944 11.511 1.00 0.00 C ATOM 356 NE ARG A 25 0.764 -5.586 12.815 1.00 0.00 N ATOM 357 CZ ARG A 25 0.112 -5.199 13.910 1.00 0.00 C ATOM 358 NH1 ARG A 25 -0.733 -4.177 13.862 1.00 0.00 N ATOM 359 NH2 ARG A 25 0.303 -5.838 15.056 1.00 0.00 N ATOM 0 H ARG A 25 -0.105 -0.329 10.052 1.00 0.00 H new ATOM 0 HA ARG A 25 2.402 -1.388 10.605 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.122 -2.116 11.128 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.134 -3.165 9.748 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.370 -3.795 11.057 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.467 -3.208 12.440 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.441 -4.774 11.309 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.985 -5.613 10.734 1.00 0.00 H new ATOM 0 HE ARG A 25 1.404 -6.377 12.891 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.886 -3.683 12.983 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.229 -3.886 14.704 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.949 -6.626 15.099 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.196 -5.542 15.895 1.00 0.00 H new ATOM 373 N CYS A 26 1.313 -2.104 7.573 1.00 0.00 N ATOM 374 CA CYS A 26 1.734 -2.578 6.256 1.00 0.00 C ATOM 375 C CYS A 26 2.720 -1.608 5.619 1.00 0.00 C ATOM 376 O CYS A 26 3.671 -2.020 4.957 1.00 0.00 O ATOM 377 CB CYS A 26 0.539 -2.788 5.312 1.00 0.00 C ATOM 378 SG CYS A 26 -1.106 -2.720 6.100 1.00 0.00 S ATOM 0 H CYS A 26 0.347 -1.781 7.616 1.00 0.00 H new ATOM 0 HA CYS A 26 2.222 -3.541 6.409 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.579 -2.031 4.529 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.649 -3.757 4.824 1.00 0.00 H new ATOM 383 N ALA A 27 2.481 -0.316 5.812 1.00 0.00 N ATOM 384 CA ALA A 27 3.347 0.709 5.245 1.00 0.00 C ATOM 385 C ALA A 27 4.752 0.632 5.833 1.00 0.00 C ATOM 386 O ALA A 27 5.742 0.747 5.111 1.00 0.00 O ATOM 387 CB ALA A 27 2.746 2.089 5.470 1.00 0.00 C ATOM 0 H ALA A 27 1.697 0.045 6.355 1.00 0.00 H new ATOM 0 HA ALA A 27 3.426 0.532 4.172 1.00 0.00 H new ATOM 0 HB1 ALA A 27 3.403 2.846 5.042 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.769 2.143 4.990 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.635 2.268 6.540 1.00 0.00 H new ATOM 393 N SER A 28 4.832 0.441 7.144 1.00 0.00 N ATOM 394 CA SER A 28 6.117 0.350 7.826 1.00 0.00 C ATOM 395 C SER A 28 6.841 -0.942 7.464 1.00 0.00 C ATOM 396 O SER A 28 8.052 -0.948 7.246 1.00 0.00 O ATOM 397 CB SER A 28 5.920 0.432 9.341 1.00 0.00 C ATOM 398 OG SER A 28 7.163 0.389 10.019 1.00 0.00 O ATOM 0 H SER A 28 4.022 0.346 7.756 1.00 0.00 H new ATOM 0 HA SER A 28 6.731 1.189 7.499 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.396 1.354 9.594 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.291 -0.394 9.675 1.00 0.00 H new ATOM 0 HG SER A 28 7.011 0.444 10.985 1.00 0.00 H new ATOM 404 N LEU A 29 6.091 -2.038 7.408 1.00 0.00 N ATOM 405 CA LEU A 29 6.660 -3.342 7.078 1.00 0.00 C ATOM 406 C LEU A 29 7.082 -3.408 5.613 1.00 0.00 C ATOM 407 O LEU A 29 8.189 -3.841 5.296 1.00 0.00 O ATOM 408 CB LEU A 29 5.648 -4.450 7.379 1.00 0.00 C ATOM 409 CG LEU A 29 6.184 -5.604 8.230 1.00 0.00 C ATOM 410 CD1 LEU A 29 5.877 -5.369 9.701 1.00 0.00 C ATOM 411 CD2 LEU A 29 5.596 -6.928 7.765 1.00 0.00 C ATOM 0 H LEU A 29 5.087 -2.050 7.587 1.00 0.00 H new ATOM 0 HA LEU A 29 7.548 -3.486 7.694 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.791 -4.010 7.889 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.283 -4.854 6.435 1.00 0.00 H new ATOM 0 HG LEU A 29 7.266 -5.648 8.108 1.00 0.00 H new ATOM 0 HD11 LEU A 29 6.265 -6.199 10.291 1.00 0.00 H new ATOM 0 HD12 LEU A 29 6.347 -4.441 10.027 1.00 0.00 H new ATOM 0 HD13 LEU A 29 4.798 -5.298 9.841 1.00 0.00 H new ATOM 0 HD21 LEU A 29 5.988 -7.737 8.381 1.00 0.00 H new ATOM 0 HD22 LEU A 29 4.510 -6.896 7.856 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.868 -7.101 6.724 1.00 0.00 H new ATOM 423 N SER A 30 6.191 -2.983 4.725 1.00 0.00 N ATOM 424 CA SER A 30 6.470 -3.001 3.294 1.00 0.00 C ATOM 425 C SER A 30 7.209 -1.741 2.859 1.00 0.00 C ATOM 426 O SER A 30 8.348 -1.806 2.394 1.00 0.00 O ATOM 427 CB SER A 30 5.172 -3.143 2.500 1.00 0.00 C ATOM 428 OG SER A 30 5.360 -3.964 1.362 1.00 0.00 O ATOM 0 H SER A 30 5.269 -2.622 4.971 1.00 0.00 H new ATOM 0 HA SER A 30 7.110 -3.860 3.091 1.00 0.00 H new ATOM 0 HB2 SER A 30 4.397 -3.570 3.137 1.00 0.00 H new ATOM 0 HB3 SER A 30 4.822 -2.159 2.189 1.00 0.00 H new ATOM 0 HG SER A 30 6.227 -3.762 0.952 1.00 0.00 H new ATOM 434 N GLY A 31 6.553 -0.597 3.009 1.00 0.00 N ATOM 435 CA GLY A 31 7.161 0.662 2.622 1.00 0.00 C ATOM 436 C GLY A 31 6.447 1.316 1.455 1.00 0.00 C ATOM 437 O GLY A 31 7.025 2.146 0.752 1.00 0.00 O ATOM 0 H GLY A 31 5.611 -0.518 3.392 1.00 0.00 H new ATOM 0 HA2 GLY A 31 7.156 1.342 3.474 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.204 0.492 2.356 1.00 0.00 H new ATOM 441 N CYS A 32 5.187 0.945 1.249 1.00 0.00 N ATOM 442 CA CYS A 32 4.393 1.503 0.162 1.00 0.00 C ATOM 443 C CYS A 32 4.061 2.965 0.437 1.00 0.00 C ATOM 444 O CYS A 32 4.556 3.552 1.398 1.00 0.00 O ATOM 445 CB CYS A 32 3.109 0.692 -0.022 1.00 0.00 C ATOM 446 SG CYS A 32 3.306 -0.779 -1.080 1.00 0.00 S ATOM 0 H CYS A 32 4.694 0.260 1.822 1.00 0.00 H new ATOM 0 HA CYS A 32 4.977 1.450 -0.757 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.747 0.377 0.957 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.343 1.337 -0.453 1.00 0.00 H new ATOM 451 N LYS A 33 3.225 3.551 -0.412 1.00 0.00 N ATOM 452 CA LYS A 33 2.837 4.947 -0.255 1.00 0.00 C ATOM 453 C LYS A 33 1.330 5.079 -0.063 1.00 0.00 C ATOM 454 O LYS A 33 0.545 4.411 -0.736 1.00 0.00 O ATOM 455 CB LYS A 33 3.285 5.756 -1.475 1.00 0.00 C ATOM 456 CG LYS A 33 4.300 6.843 -1.153 1.00 0.00 C ATOM 457 CD LYS A 33 3.817 7.759 -0.037 1.00 0.00 C ATOM 458 CE LYS A 33 2.475 8.394 -0.368 1.00 0.00 C ATOM 459 NZ LYS A 33 2.561 9.880 -0.415 1.00 0.00 N ATOM 0 H LYS A 33 2.804 3.082 -1.214 1.00 0.00 H new ATOM 0 HA LYS A 33 3.328 5.339 0.636 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.715 5.077 -2.211 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.410 6.214 -1.937 1.00 0.00 H new ATOM 0 HG2 LYS A 33 5.244 6.383 -0.862 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.496 7.433 -2.048 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.731 7.190 0.889 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.556 8.541 0.137 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.124 8.020 -1.330 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.738 8.096 0.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.777 10.255 -0.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.501 10.262 0.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.466 10.162 -0.843 1.00 0.00 H new ATOM 473 N ILE A 34 0.932 5.948 0.858 1.00 0.00 N ATOM 474 CA ILE A 34 -0.479 6.173 1.137 1.00 0.00 C ATOM 475 C ILE A 34 -1.039 7.279 0.242 1.00 0.00 C ATOM 476 O ILE A 34 -0.416 8.327 0.073 1.00 0.00 O ATOM 477 CB ILE A 34 -0.703 6.534 2.625 1.00 0.00 C ATOM 478 CG1 ILE A 34 -2.121 6.157 3.054 1.00 0.00 C ATOM 479 CG2 ILE A 34 -0.438 8.013 2.879 1.00 0.00 C ATOM 480 CD1 ILE A 34 -2.211 4.783 3.680 1.00 0.00 C ATOM 0 H ILE A 34 1.568 6.509 1.425 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.009 5.245 0.923 1.00 0.00 H new ATOM 0 HB ILE A 34 0.006 5.963 3.224 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.487 6.897 3.765 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.779 6.197 2.186 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.604 8.237 3.933 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.593 8.248 2.616 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -1.114 8.614 2.270 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.244 4.578 3.961 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.875 4.034 2.963 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.579 4.745 4.567 1.00 0.00 H new ATOM 492 N ILE A 35 -2.213 7.038 -0.333 1.00 0.00 N ATOM 493 CA ILE A 35 -2.840 8.023 -1.214 1.00 0.00 C ATOM 494 C ILE A 35 -3.263 9.264 -0.439 1.00 0.00 C ATOM 495 O ILE A 35 -3.528 9.200 0.761 1.00 0.00 O ATOM 496 CB ILE A 35 -4.078 7.461 -1.958 1.00 0.00 C ATOM 497 CG1 ILE A 35 -4.002 5.938 -2.106 1.00 0.00 C ATOM 498 CG2 ILE A 35 -4.211 8.116 -3.327 1.00 0.00 C ATOM 499 CD1 ILE A 35 -2.676 5.447 -2.642 1.00 0.00 C ATOM 0 H ILE A 35 -2.747 6.178 -0.208 1.00 0.00 H new ATOM 0 HA ILE A 35 -2.082 8.282 -1.953 1.00 0.00 H new ATOM 0 HB ILE A 35 -4.960 7.694 -1.361 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -4.185 5.477 -1.135 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -4.799 5.606 -2.771 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -5.084 7.713 -3.840 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -4.327 9.193 -3.205 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -3.317 7.911 -3.917 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -2.695 4.360 -2.720 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -2.500 5.879 -3.627 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -1.876 5.748 -1.966 1.00 0.00 H new ATOM 511 N SER A 36 -3.331 10.389 -1.138 1.00 0.00 N ATOM 512 CA SER A 36 -3.730 11.652 -0.529 1.00 0.00 C ATOM 513 C SER A 36 -4.701 12.400 -1.435 1.00 0.00 C ATOM 514 O SER A 36 -4.836 13.620 -1.347 1.00 0.00 O ATOM 515 CB SER A 36 -2.501 12.519 -0.249 1.00 0.00 C ATOM 516 OG SER A 36 -2.000 12.288 1.056 1.00 0.00 O ATOM 0 H SER A 36 -3.114 10.453 -2.133 1.00 0.00 H new ATOM 0 HA SER A 36 -4.231 11.435 0.414 1.00 0.00 H new ATOM 0 HB2 SER A 36 -1.725 12.303 -0.983 1.00 0.00 H new ATOM 0 HB3 SER A 36 -2.762 13.571 -0.361 1.00 0.00 H new ATOM 0 HG SER A 36 -1.214 12.853 1.209 1.00 0.00 H new ATOM 522 N ALA A 37 -5.375 11.658 -2.311 1.00 0.00 N ATOM 523 CA ALA A 37 -6.333 12.242 -3.239 1.00 0.00 C ATOM 524 C ALA A 37 -6.996 11.163 -4.084 1.00 0.00 C ATOM 525 O ALA A 37 -8.216 11.151 -4.250 1.00 0.00 O ATOM 526 CB ALA A 37 -5.648 13.266 -4.133 1.00 0.00 C ATOM 0 H ALA A 37 -5.273 10.647 -2.395 1.00 0.00 H new ATOM 0 HA ALA A 37 -7.106 12.745 -2.658 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -6.377 13.694 -4.821 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -5.221 14.058 -3.518 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -4.855 12.780 -4.701 1.00 0.00 H new ATOM 532 N SER A 38 -6.178 10.257 -4.613 1.00 0.00 N ATOM 533 CA SER A 38 -6.667 9.159 -5.446 1.00 0.00 C ATOM 534 C SER A 38 -5.521 8.506 -6.213 1.00 0.00 C ATOM 535 O SER A 38 -5.313 7.296 -6.128 1.00 0.00 O ATOM 536 CB SER A 38 -7.726 9.656 -6.435 1.00 0.00 C ATOM 537 OG SER A 38 -9.030 9.301 -6.007 1.00 0.00 O ATOM 0 H SER A 38 -5.167 10.261 -4.479 1.00 0.00 H new ATOM 0 HA SER A 38 -7.118 8.419 -4.784 1.00 0.00 H new ATOM 0 HB2 SER A 38 -7.655 10.739 -6.535 1.00 0.00 H new ATOM 0 HB3 SER A 38 -7.535 9.232 -7.421 1.00 0.00 H new ATOM 0 HG SER A 38 -9.257 9.805 -5.198 1.00 0.00 H new ATOM 543 N THR A 39 -4.786 9.317 -6.968 1.00 0.00 N ATOM 544 CA THR A 39 -3.666 8.818 -7.759 1.00 0.00 C ATOM 545 C THR A 39 -2.396 8.724 -6.919 1.00 0.00 C ATOM 546 O THR A 39 -2.351 9.207 -5.787 1.00 0.00 O ATOM 547 CB THR A 39 -3.425 9.725 -8.967 1.00 0.00 C ATOM 548 OG1 THR A 39 -2.388 9.209 -9.782 1.00 0.00 O ATOM 549 CG2 THR A 39 -3.050 11.141 -8.587 1.00 0.00 C ATOM 0 H THR A 39 -4.945 10.321 -7.049 1.00 0.00 H new ATOM 0 HA THR A 39 -3.921 7.817 -8.106 1.00 0.00 H new ATOM 0 HB THR A 39 -4.373 9.750 -9.504 1.00 0.00 H new ATOM 0 HG1 THR A 39 -2.250 9.802 -10.550 1.00 0.00 H new ATOM 0 HG21 THR A 39 -2.893 11.731 -9.490 1.00 0.00 H new ATOM 0 HG22 THR A 39 -3.853 11.585 -7.999 1.00 0.00 H new ATOM 0 HG23 THR A 39 -2.133 11.129 -7.998 1.00 0.00 H new ATOM 557 N CYS A 40 -1.365 8.101 -7.481 1.00 0.00 N ATOM 558 CA CYS A 40 -0.094 7.943 -6.785 1.00 0.00 C ATOM 559 C CYS A 40 0.719 9.235 -6.834 1.00 0.00 C ATOM 560 O CYS A 40 0.661 9.979 -7.813 1.00 0.00 O ATOM 561 CB CYS A 40 0.708 6.797 -7.403 1.00 0.00 C ATOM 562 SG CYS A 40 0.262 5.152 -6.763 1.00 0.00 S ATOM 0 H CYS A 40 -1.385 7.697 -8.417 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.305 7.709 -5.742 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.563 6.807 -8.483 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.769 6.971 -7.222 1.00 0.00 H new ATOM 567 N PRO A 41 1.491 9.521 -5.770 1.00 0.00 N ATOM 568 CA PRO A 41 2.313 10.730 -5.694 1.00 0.00 C ATOM 569 C PRO A 41 3.558 10.649 -6.573 1.00 0.00 C ATOM 570 O PRO A 41 3.816 11.540 -7.382 1.00 0.00 O ATOM 571 CB PRO A 41 2.705 10.800 -4.219 1.00 0.00 C ATOM 572 CG PRO A 41 2.674 9.387 -3.747 1.00 0.00 C ATOM 573 CD PRO A 41 1.614 8.689 -4.557 1.00 0.00 C ATOM 0 HA PRO A 41 1.774 11.608 -6.050 1.00 0.00 H new ATOM 0 HB2 PRO A 41 3.696 11.237 -4.094 1.00 0.00 H new ATOM 0 HB3 PRO A 41 2.009 11.421 -3.654 1.00 0.00 H new ATOM 0 HG2 PRO A 41 3.644 8.910 -3.885 1.00 0.00 H new ATOM 0 HG3 PRO A 41 2.444 9.338 -2.683 1.00 0.00 H new ATOM 0 HD2 PRO A 41 1.905 7.667 -4.801 1.00 0.00 H new ATOM 0 HD3 PRO A 41 0.670 8.631 -4.015 1.00 0.00 H new ATOM 581 N SER A 42 4.329 9.579 -6.407 1.00 0.00 N ATOM 582 CA SER A 42 5.547 9.389 -7.185 1.00 0.00 C ATOM 583 C SER A 42 5.214 9.088 -8.644 1.00 0.00 C ATOM 584 O SER A 42 5.269 9.975 -9.497 1.00 0.00 O ATOM 585 CB SER A 42 6.386 8.255 -6.592 1.00 0.00 C ATOM 586 OG SER A 42 7.438 7.886 -7.467 1.00 0.00 O ATOM 0 H SER A 42 4.132 8.832 -5.742 1.00 0.00 H new ATOM 0 HA SER A 42 6.125 10.312 -7.146 1.00 0.00 H new ATOM 0 HB2 SER A 42 6.799 8.568 -5.633 1.00 0.00 H new ATOM 0 HB3 SER A 42 5.750 7.391 -6.398 1.00 0.00 H new ATOM 0 HG SER A 42 7.504 6.909 -7.506 1.00 0.00 H new ATOM 592 N ASP A 43 4.867 7.836 -8.924 1.00 0.00 N ATOM 593 CA ASP A 43 4.523 7.426 -10.280 1.00 0.00 C ATOM 594 C ASP A 43 4.208 5.934 -10.342 1.00 0.00 C ATOM 595 O ASP A 43 4.527 5.266 -11.327 1.00 0.00 O ATOM 596 CB ASP A 43 5.668 7.753 -11.243 1.00 0.00 C ATOM 597 CG ASP A 43 7.013 7.279 -10.725 1.00 0.00 C ATOM 598 OD1 ASP A 43 7.186 6.054 -10.556 1.00 0.00 O ATOM 599 OD2 ASP A 43 7.892 8.134 -10.486 1.00 0.00 O ATOM 0 H ASP A 43 4.817 7.089 -8.231 1.00 0.00 H new ATOM 0 HA ASP A 43 3.633 7.979 -10.579 1.00 0.00 H new ATOM 0 HB2 ASP A 43 5.470 7.289 -12.209 1.00 0.00 H new ATOM 0 HB3 ASP A 43 5.704 8.830 -11.408 1.00 0.00 H new ATOM 604 N TYR A 44 3.576 5.414 -9.293 1.00 0.00 N ATOM 605 CA TYR A 44 3.222 4.001 -9.251 1.00 0.00 C ATOM 606 C TYR A 44 1.809 3.784 -9.793 1.00 0.00 C ATOM 607 O TYR A 44 0.926 4.618 -9.592 1.00 0.00 O ATOM 608 CB TYR A 44 3.331 3.452 -7.825 1.00 0.00 C ATOM 609 CG TYR A 44 4.550 3.933 -7.060 1.00 0.00 C ATOM 610 CD1 TYR A 44 5.678 4.404 -7.723 1.00 0.00 C ATOM 611 CD2 TYR A 44 4.569 3.910 -5.671 1.00 0.00 C ATOM 612 CE1 TYR A 44 6.789 4.838 -7.022 1.00 0.00 C ATOM 613 CE2 TYR A 44 5.676 4.343 -4.965 1.00 0.00 C ATOM 614 CZ TYR A 44 6.781 4.806 -5.645 1.00 0.00 C ATOM 615 OH TYR A 44 7.885 5.237 -4.943 1.00 0.00 O ATOM 0 H TYR A 44 3.301 5.946 -8.467 1.00 0.00 H new ATOM 0 HA TYR A 44 3.926 3.459 -9.883 1.00 0.00 H new ATOM 0 HB2 TYR A 44 2.435 3.733 -7.271 1.00 0.00 H new ATOM 0 HB3 TYR A 44 3.351 2.363 -7.868 1.00 0.00 H new ATOM 0 HD1 TYR A 44 5.687 4.431 -8.803 1.00 0.00 H new ATOM 0 HD2 TYR A 44 3.705 3.548 -5.134 1.00 0.00 H new ATOM 0 HE1 TYR A 44 7.658 5.200 -7.552 1.00 0.00 H new ATOM 0 HE2 TYR A 44 5.674 4.318 -3.885 1.00 0.00 H new ATOM 0 HH TYR A 44 7.716 5.150 -3.982 1.00 0.00 H new ATOM 625 N PRO A 45 1.578 2.663 -10.499 1.00 0.00 N ATOM 626 CA PRO A 45 0.267 2.347 -11.082 1.00 0.00 C ATOM 627 C PRO A 45 -0.835 2.211 -10.038 1.00 0.00 C ATOM 628 O PRO A 45 -1.997 2.511 -10.309 1.00 0.00 O ATOM 629 CB PRO A 45 0.492 1.005 -11.789 1.00 0.00 C ATOM 630 CG PRO A 45 1.968 0.898 -11.965 1.00 0.00 C ATOM 631 CD PRO A 45 2.575 1.621 -10.800 1.00 0.00 C ATOM 0 HA PRO A 45 -0.070 3.145 -11.743 1.00 0.00 H new ATOM 0 HB2 PRO A 45 0.105 0.177 -11.195 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -0.022 0.975 -12.750 1.00 0.00 H new ATOM 0 HG2 PRO A 45 2.284 -0.145 -11.985 1.00 0.00 H new ATOM 0 HG3 PRO A 45 2.282 1.345 -12.908 1.00 0.00 H new ATOM 0 HD2 PRO A 45 2.733 0.956 -9.951 1.00 0.00 H new ATOM 0 HD3 PRO A 45 3.544 2.051 -11.053 1.00 0.00 H new ATOM 639 N LYS A 46 -0.471 1.752 -8.847 1.00 0.00 N ATOM 640 CA LYS A 46 -1.442 1.573 -7.774 1.00 0.00 C ATOM 641 C LYS A 46 -1.933 2.921 -7.252 1.00 0.00 C ATOM 642 O LYS A 46 -2.009 3.873 -8.057 1.00 0.00 O ATOM 643 CB LYS A 46 -0.829 0.751 -6.638 1.00 0.00 C ATOM 644 CG LYS A 46 -1.504 -0.593 -6.432 1.00 0.00 C ATOM 645 CD LYS A 46 -2.487 -0.552 -5.274 1.00 0.00 C ATOM 646 CE LYS A 46 -1.790 -0.763 -3.940 1.00 0.00 C ATOM 647 NZ LYS A 46 -2.529 -1.723 -3.074 1.00 0.00 N ATOM 648 OXT LYS A 46 -2.243 3.013 -6.045 1.00 0.00 O ATOM 0 H LYS A 46 0.485 1.498 -8.600 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.300 1.033 -8.175 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.229 0.590 -6.846 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.888 1.324 -5.713 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.027 -0.882 -7.344 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.748 -1.355 -6.242 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -3.003 0.408 -5.268 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -3.247 -1.321 -5.414 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -0.780 -1.133 -4.113 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -1.695 0.193 -3.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -2.922 -1.219 -2.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.303 -2.156 -3.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -1.879 -2.465 -2.745 1.00 0.00 H new