USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 327 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 42 SER OG : rot -109:sc= -2.55! USER MOD Set 1.2: A 44 TYR OH : rot 166:sc= 0.0371 USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0.228 USER MOD Set 2.2: A 11 ASN :FLIP amide:sc= -2.73! C(o=-4.3!,f=-2.5!) USER MOD Set 3.1: A 2 SER OG : rot -180:sc= -2.01 USER MOD Set 3.2: A 13 TYR OH : rot -38:sc= -2.58! USER MOD Single : A 1 LYS N :NH3+ -144:sc= -0.298 (180deg=-2.04!) USER MOD Single : A 1 LYS NZ :NH3+ 143:sc= -7.67! (180deg=-11.1!) USER MOD Single : A 6 ASN : amide:sc= -4.06! C(o=-4.1!,f=-3.8!) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.174 USER MOD Single : A 14 ASN :FLIP amide:sc= -22.2! C(o=-33!,f=-22!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0.106 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot -70:sc= -4.1! USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 73:sc= 0.464 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 159:sc= -0.955! (180deg=-2.22!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.016 3.452 0.051 1.00 0.00 N ATOM 2 CA LYS A 1 -6.472 2.559 -1.010 1.00 0.00 C ATOM 3 C LYS A 1 -4.960 2.389 -0.886 1.00 0.00 C ATOM 4 O LYS A 1 -4.487 1.288 -0.668 1.00 0.00 O ATOM 5 CB LYS A 1 -6.841 3.174 -2.349 1.00 0.00 C ATOM 6 CG LYS A 1 -7.642 2.243 -3.232 1.00 0.00 C ATOM 7 CD LYS A 1 -6.794 1.691 -4.346 1.00 0.00 C ATOM 8 CE LYS A 1 -5.686 0.815 -3.818 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.032 0.103 -4.935 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.952 3.109 0.347 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.373 3.451 0.868 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.103 4.420 -0.320 1.00 0.00 H new ATOM 0 HA LYS A 1 -6.899 1.561 -0.912 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.415 4.085 -2.177 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -5.930 3.465 -2.871 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.041 1.424 -2.634 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.495 2.777 -3.650 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.419 1.116 -5.029 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -6.367 2.513 -4.920 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -4.954 1.421 -3.284 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.088 0.097 -3.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.010 0.034 -4.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.433 -0.853 -5.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.191 0.625 -5.820 1.00 0.00 H new ATOM 25 N SER A 2 -4.219 3.494 -1.021 1.00 0.00 N ATOM 26 CA SER A 2 -2.743 3.491 -0.906 1.00 0.00 C ATOM 27 C SER A 2 -2.068 3.072 -2.192 1.00 0.00 C ATOM 28 O SER A 2 -2.744 2.709 -3.143 1.00 0.00 O ATOM 29 CB SER A 2 -2.282 2.624 0.252 1.00 0.00 C ATOM 30 OG SER A 2 -1.646 3.416 1.243 1.00 0.00 O ATOM 0 H SER A 2 -4.615 4.414 -1.212 1.00 0.00 H new ATOM 0 HA SER A 2 -2.443 4.519 -0.705 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.135 2.103 0.687 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.593 1.861 -0.109 1.00 0.00 H new ATOM 0 HG SER A 2 -1.350 2.842 1.980 1.00 0.00 H new ATOM 36 N CYS A 3 -0.725 3.137 -2.216 1.00 0.00 N ATOM 37 CA CYS A 3 0.040 2.784 -3.417 1.00 0.00 C ATOM 38 C CYS A 3 1.549 2.562 -3.139 1.00 0.00 C ATOM 39 O CYS A 3 2.240 3.447 -2.654 1.00 0.00 O ATOM 40 CB CYS A 3 -0.128 3.851 -4.513 1.00 0.00 C ATOM 41 SG CYS A 3 -1.849 4.240 -4.982 1.00 0.00 S ATOM 0 H CYS A 3 -0.154 3.429 -1.423 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.371 1.835 -3.760 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.354 4.769 -4.177 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.405 3.518 -5.403 1.00 0.00 H new ATOM 46 N CYS A 4 2.043 1.363 -3.479 1.00 0.00 N ATOM 47 CA CYS A 4 3.460 0.962 -3.300 1.00 0.00 C ATOM 48 C CYS A 4 4.209 0.923 -4.647 1.00 0.00 C ATOM 49 O CYS A 4 3.653 0.489 -5.646 1.00 0.00 O ATOM 50 CB CYS A 4 3.521 -0.437 -2.685 1.00 0.00 C ATOM 51 SG CYS A 4 2.109 -0.851 -1.613 1.00 0.00 S ATOM 0 H CYS A 4 1.468 0.629 -3.892 1.00 0.00 H new ATOM 0 HA CYS A 4 3.932 1.698 -2.649 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.579 -1.171 -3.488 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.440 -0.526 -2.105 1.00 0.00 H new ATOM 56 N PRO A 5 5.476 1.381 -4.699 1.00 0.00 N ATOM 57 CA PRO A 5 6.269 1.408 -5.947 1.00 0.00 C ATOM 58 C PRO A 5 6.645 0.057 -6.545 1.00 0.00 C ATOM 59 O PRO A 5 7.529 -0.008 -7.392 1.00 0.00 O ATOM 60 CB PRO A 5 7.531 2.184 -5.558 1.00 0.00 C ATOM 61 CG PRO A 5 7.615 2.103 -4.071 1.00 0.00 C ATOM 62 CD PRO A 5 6.211 1.958 -3.563 1.00 0.00 C ATOM 0 HA PRO A 5 5.669 1.855 -6.740 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.416 1.750 -6.024 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.471 3.220 -5.891 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.226 1.254 -3.764 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.084 2.998 -3.661 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.168 1.308 -2.689 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.793 2.920 -3.265 1.00 0.00 H new ATOM 70 N ASN A 6 5.976 -0.994 -6.140 1.00 0.00 N ATOM 71 CA ASN A 6 6.268 -2.320 -6.686 1.00 0.00 C ATOM 72 C ASN A 6 5.263 -3.313 -6.171 1.00 0.00 C ATOM 73 O ASN A 6 4.891 -3.260 -5.001 1.00 0.00 O ATOM 74 CB ASN A 6 7.688 -2.788 -6.309 1.00 0.00 C ATOM 75 CG ASN A 6 8.765 -2.181 -7.198 1.00 0.00 C ATOM 76 OD1 ASN A 6 8.863 -2.498 -8.386 1.00 0.00 O ATOM 77 ND2 ASN A 6 9.578 -1.297 -6.627 1.00 0.00 N ATOM 0 H ASN A 6 5.232 -0.971 -5.443 1.00 0.00 H new ATOM 0 HA ASN A 6 6.208 -2.255 -7.772 1.00 0.00 H new ATOM 0 HB2 ASN A 6 7.889 -2.524 -5.271 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.737 -3.875 -6.377 1.00 0.00 H new ATOM 0 HD21 ASN A 6 10.316 -0.854 -7.175 1.00 0.00 H new ATOM 0 HD22 ASN A 6 9.464 -1.062 -5.641 1.00 0.00 H new ATOM 84 N THR A 7 4.821 -4.227 -7.027 1.00 0.00 N ATOM 85 CA THR A 7 3.862 -5.226 -6.593 1.00 0.00 C ATOM 86 C THR A 7 4.356 -5.867 -5.305 1.00 0.00 C ATOM 87 O THR A 7 3.570 -6.222 -4.433 1.00 0.00 O ATOM 88 CB THR A 7 3.644 -6.288 -7.667 1.00 0.00 C ATOM 89 OG1 THR A 7 2.903 -7.373 -7.140 1.00 0.00 O ATOM 90 CG2 THR A 7 4.929 -6.842 -8.242 1.00 0.00 C ATOM 0 H THR A 7 5.106 -4.295 -8.004 1.00 0.00 H new ATOM 0 HA THR A 7 2.904 -4.738 -6.415 1.00 0.00 H new ATOM 0 HB THR A 7 3.104 -5.785 -8.469 1.00 0.00 H new ATOM 0 HG1 THR A 7 2.768 -8.047 -7.838 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.696 -7.591 -8.999 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.503 -6.034 -8.696 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.516 -7.301 -7.446 1.00 0.00 H new ATOM 98 N THR A 8 5.679 -5.989 -5.199 1.00 0.00 N ATOM 99 CA THR A 8 6.309 -6.572 -4.023 1.00 0.00 C ATOM 100 C THR A 8 5.810 -5.903 -2.748 1.00 0.00 C ATOM 101 O THR A 8 5.635 -6.555 -1.723 1.00 0.00 O ATOM 102 CB THR A 8 7.826 -6.447 -4.120 1.00 0.00 C ATOM 103 OG1 THR A 8 8.208 -5.098 -4.327 1.00 0.00 O ATOM 104 CG2 THR A 8 8.426 -7.269 -5.241 1.00 0.00 C ATOM 0 H THR A 8 6.335 -5.689 -5.920 1.00 0.00 H new ATOM 0 HA THR A 8 6.040 -7.628 -3.983 1.00 0.00 H new ATOM 0 HB THR A 8 8.205 -6.824 -3.170 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.185 -5.040 -4.385 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.508 -7.134 -5.253 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.194 -8.322 -5.084 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.009 -6.944 -6.194 1.00 0.00 H new ATOM 112 N GLY A 9 5.563 -4.607 -2.827 1.00 0.00 N ATOM 113 CA GLY A 9 5.062 -3.883 -1.680 1.00 0.00 C ATOM 114 C GLY A 9 3.550 -3.894 -1.663 1.00 0.00 C ATOM 115 O GLY A 9 2.922 -3.916 -0.599 1.00 0.00 O ATOM 0 H GLY A 9 5.700 -4.042 -3.665 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.445 -4.333 -0.764 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.423 -2.855 -1.706 1.00 0.00 H new ATOM 119 N ARG A 10 2.973 -3.918 -2.869 1.00 0.00 N ATOM 120 CA ARG A 10 1.525 -3.972 -3.039 1.00 0.00 C ATOM 121 C ARG A 10 0.986 -5.177 -2.288 1.00 0.00 C ATOM 122 O ARG A 10 -0.020 -5.103 -1.598 1.00 0.00 O ATOM 123 CB ARG A 10 1.162 -4.091 -4.537 1.00 0.00 C ATOM 124 CG ARG A 10 -0.063 -3.375 -4.952 1.00 0.00 C ATOM 125 CD ARG A 10 -1.311 -4.110 -4.497 1.00 0.00 C ATOM 126 NE ARG A 10 -2.397 -3.190 -4.581 1.00 0.00 N ATOM 127 CZ ARG A 10 -3.336 -2.898 -3.638 1.00 0.00 C ATOM 128 NH1 ARG A 10 -3.510 -3.645 -2.549 1.00 0.00 N ATOM 129 NH2 ARG A 10 -4.120 -1.873 -3.828 1.00 0.00 N ATOM 0 H ARG A 10 3.495 -3.901 -3.745 1.00 0.00 H new ATOM 0 HA ARG A 10 1.083 -3.057 -2.646 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.999 -3.717 -5.127 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.046 -5.147 -4.782 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.058 -2.368 -4.534 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.075 -3.269 -6.037 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.495 -4.981 -5.126 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.193 -4.473 -3.476 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.482 -2.684 -5.463 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.929 -4.469 -2.398 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.224 -3.392 -1.866 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.024 -1.307 -4.671 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.829 -1.638 -3.134 1.00 0.00 H new ATOM 143 N ASN A 11 1.691 -6.287 -2.441 1.00 0.00 N ATOM 144 CA ASN A 11 1.324 -7.538 -1.809 1.00 0.00 C ATOM 145 C ASN A 11 1.270 -7.416 -0.303 1.00 0.00 C ATOM 146 O ASN A 11 0.265 -7.761 0.298 1.00 0.00 O ATOM 147 CB ASN A 11 2.323 -8.610 -2.226 1.00 0.00 C ATOM 148 CG ASN A 11 2.627 -8.580 -3.712 1.00 0.00 C ATOM 149 OD1 ASN A 11 3.900 -8.743 -4.067 1.00 0.00 O flip ATOM 150 ND2 ASN A 11 1.729 -8.415 -4.537 1.00 0.00 N flip ATOM 0 H ASN A 11 2.536 -6.343 -3.009 1.00 0.00 H new ATOM 0 HA ASN A 11 0.322 -7.814 -2.137 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.249 -8.475 -1.667 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.930 -9.591 -1.959 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.766 -8.294 -4.225 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.948 -8.400 -5.533 1.00 0.00 H new ATOM 157 N ILE A 12 2.341 -6.932 0.304 1.00 0.00 N ATOM 158 CA ILE A 12 2.385 -6.790 1.751 1.00 0.00 C ATOM 159 C ILE A 12 1.257 -5.908 2.259 1.00 0.00 C ATOM 160 O ILE A 12 0.573 -6.273 3.209 1.00 0.00 O ATOM 161 CB ILE A 12 3.742 -6.223 2.226 1.00 0.00 C ATOM 162 CG1 ILE A 12 4.759 -7.353 2.394 1.00 0.00 C ATOM 163 CG2 ILE A 12 3.575 -5.454 3.528 1.00 0.00 C ATOM 164 CD1 ILE A 12 5.872 -7.310 1.375 1.00 0.00 C ATOM 0 H ILE A 12 3.188 -6.632 -0.179 1.00 0.00 H new ATOM 0 HA ILE A 12 2.261 -7.790 2.166 1.00 0.00 H new ATOM 0 HB ILE A 12 4.113 -5.533 1.469 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.189 -7.300 3.394 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.244 -8.311 2.319 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.541 -5.063 3.846 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.881 -4.627 3.376 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.183 -6.120 4.296 1.00 0.00 H new ATOM 0 HD11 ILE A 12 6.558 -8.139 1.551 1.00 0.00 H new ATOM 0 HD12 ILE A 12 5.451 -7.393 0.373 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.411 -6.367 1.465 1.00 0.00 H new ATOM 176 N TYR A 13 1.055 -4.763 1.620 1.00 0.00 N ATOM 177 CA TYR A 13 0.006 -3.862 2.019 1.00 0.00 C ATOM 178 C TYR A 13 -1.353 -4.539 1.818 1.00 0.00 C ATOM 179 O TYR A 13 -2.293 -4.336 2.598 1.00 0.00 O ATOM 180 CB TYR A 13 0.123 -2.595 1.186 1.00 0.00 C ATOM 181 CG TYR A 13 -0.064 -1.314 1.965 1.00 0.00 C ATOM 182 CD1 TYR A 13 0.979 -0.755 2.697 1.00 0.00 C ATOM 183 CD2 TYR A 13 -1.286 -0.663 1.965 1.00 0.00 C ATOM 184 CE1 TYR A 13 0.807 0.423 3.400 1.00 0.00 C ATOM 185 CE2 TYR A 13 -1.467 0.512 2.668 1.00 0.00 C ATOM 186 CZ TYR A 13 -0.420 1.049 3.388 1.00 0.00 C ATOM 187 OH TYR A 13 -0.602 2.225 4.077 1.00 0.00 O ATOM 0 H TYR A 13 1.609 -4.445 0.825 1.00 0.00 H new ATOM 0 HA TYR A 13 0.096 -3.603 3.074 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.104 -2.577 0.711 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.617 -2.631 0.387 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.939 -1.250 2.716 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.111 -1.081 1.406 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.629 0.850 3.955 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.426 1.009 2.654 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.107 2.189 4.922 1.00 0.00 H new ATOM 197 N ASN A 14 -1.435 -5.354 0.768 1.00 0.00 N ATOM 198 CA ASN A 14 -2.647 -6.074 0.439 1.00 0.00 C ATOM 199 C ASN A 14 -2.965 -7.113 1.468 1.00 0.00 C ATOM 200 O ASN A 14 -3.984 -7.041 2.138 1.00 0.00 O ATOM 201 CB ASN A 14 -2.485 -6.761 -0.909 1.00 0.00 C ATOM 202 CG ASN A 14 -2.718 -5.792 -2.009 1.00 0.00 C ATOM 203 OD1 ASN A 14 -2.110 -4.605 -1.850 1.00 0.00 O flip ATOM 204 ND2 ASN A 14 -3.423 -6.088 -2.987 1.00 0.00 N flip ATOM 0 H ASN A 14 -0.661 -5.528 0.127 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.462 -5.351 0.407 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.483 -7.183 -0.992 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.188 -7.590 -0.990 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.856 -7.010 -3.043 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -3.570 -5.409 -3.734 1.00 0.00 H new ATOM 211 N THR A 15 -2.088 -8.084 1.576 1.00 0.00 N ATOM 212 CA THR A 15 -2.282 -9.152 2.510 1.00 0.00 C ATOM 213 C THR A 15 -2.318 -8.623 3.919 1.00 0.00 C ATOM 214 O THR A 15 -3.080 -9.104 4.756 1.00 0.00 O ATOM 215 CB THR A 15 -1.207 -10.201 2.318 1.00 0.00 C ATOM 216 OG1 THR A 15 -1.225 -11.148 3.368 1.00 0.00 O ATOM 217 CG2 THR A 15 0.187 -9.622 2.224 1.00 0.00 C ATOM 0 H THR A 15 -1.233 -8.150 1.024 1.00 0.00 H new ATOM 0 HA THR A 15 -3.246 -9.627 2.326 1.00 0.00 H new ATOM 0 HB THR A 15 -1.442 -10.679 1.367 1.00 0.00 H new ATOM 0 HG1 THR A 15 -0.522 -11.815 3.219 1.00 0.00 H new ATOM 0 HG21 THR A 15 0.907 -10.428 2.087 1.00 0.00 H new ATOM 0 HG22 THR A 15 0.241 -8.939 1.376 1.00 0.00 H new ATOM 0 HG23 THR A 15 0.419 -9.080 3.141 1.00 0.00 H new ATOM 225 N CYS A 16 -1.532 -7.598 4.179 1.00 0.00 N ATOM 226 CA CYS A 16 -1.541 -6.992 5.484 1.00 0.00 C ATOM 227 C CYS A 16 -2.968 -6.595 5.840 1.00 0.00 C ATOM 228 O CYS A 16 -3.539 -7.094 6.808 1.00 0.00 O ATOM 229 CB CYS A 16 -0.633 -5.777 5.489 1.00 0.00 C ATOM 230 SG CYS A 16 -0.977 -4.563 6.802 1.00 0.00 S ATOM 0 H CYS A 16 -0.888 -7.175 3.510 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.174 -7.701 6.226 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.399 -6.114 5.588 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.714 -5.278 4.523 1.00 0.00 H new ATOM 235 N ARG A 17 -3.542 -5.711 5.027 1.00 0.00 N ATOM 236 CA ARG A 17 -4.909 -5.266 5.251 1.00 0.00 C ATOM 237 C ARG A 17 -5.867 -6.442 5.150 1.00 0.00 C ATOM 238 O ARG A 17 -6.838 -6.530 5.897 1.00 0.00 O ATOM 239 CB ARG A 17 -5.284 -4.184 4.247 1.00 0.00 C ATOM 240 CG ARG A 17 -5.373 -2.801 4.874 1.00 0.00 C ATOM 241 CD ARG A 17 -6.713 -2.123 4.610 1.00 0.00 C ATOM 242 NE ARG A 17 -7.751 -2.470 5.563 1.00 0.00 N ATOM 243 CZ ARG A 17 -8.713 -1.624 5.903 1.00 0.00 C ATOM 244 NH1 ARG A 17 -8.865 -0.483 5.217 1.00 0.00 N ATOM 245 NH2 ARG A 17 -9.542 -1.934 6.890 1.00 0.00 N ATOM 0 H ARG A 17 -3.085 -5.294 4.216 1.00 0.00 H new ATOM 0 HA ARG A 17 -4.981 -4.845 6.254 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.546 -4.167 3.445 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.243 -4.434 3.792 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.217 -2.883 5.950 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.570 -2.176 4.482 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.570 -1.043 4.622 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.051 -2.388 3.608 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.740 -3.398 5.986 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -8.242 -0.270 4.438 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -9.603 0.172 5.474 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -9.438 -2.820 7.384 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -10.284 -1.286 7.155 1.00 0.00 H new ATOM 259 N LEU A 18 -5.581 -7.358 4.228 1.00 0.00 N ATOM 260 CA LEU A 18 -6.415 -8.539 4.053 1.00 0.00 C ATOM 261 C LEU A 18 -6.457 -9.326 5.359 1.00 0.00 C ATOM 262 O LEU A 18 -7.399 -10.072 5.621 1.00 0.00 O ATOM 263 CB LEU A 18 -5.900 -9.408 2.882 1.00 0.00 C ATOM 264 CG LEU A 18 -5.147 -10.689 3.261 1.00 0.00 C ATOM 265 CD1 LEU A 18 -6.085 -11.724 3.875 1.00 0.00 C ATOM 266 CD2 LEU A 18 -4.445 -11.277 2.048 1.00 0.00 C ATOM 0 H LEU A 18 -4.783 -7.304 3.595 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.429 -8.231 3.800 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.752 -9.684 2.261 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.242 -8.795 2.266 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.399 -10.422 4.008 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.520 -12.620 4.132 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.542 -11.312 4.775 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.864 -11.980 3.157 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.917 -12.185 2.338 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.182 -11.515 1.281 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.732 -10.553 1.654 1.00 0.00 H new ATOM 278 N GLY A 19 -5.437 -9.123 6.189 1.00 0.00 N ATOM 279 CA GLY A 19 -5.379 -9.791 7.464 1.00 0.00 C ATOM 280 C GLY A 19 -5.666 -8.840 8.611 1.00 0.00 C ATOM 281 O GLY A 19 -5.133 -9.005 9.709 1.00 0.00 O ATOM 0 H GLY A 19 -4.650 -8.504 5.994 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.101 -10.608 7.480 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.392 -10.235 7.598 1.00 0.00 H new ATOM 285 N GLY A 20 -6.507 -7.838 8.353 1.00 0.00 N ATOM 286 CA GLY A 20 -6.843 -6.869 9.380 1.00 0.00 C ATOM 287 C GLY A 20 -5.639 -6.069 9.837 1.00 0.00 C ATOM 288 O GLY A 20 -5.486 -5.786 11.027 1.00 0.00 O ATOM 0 H GLY A 20 -6.959 -7.682 7.452 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.604 -6.189 8.998 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.278 -7.386 10.235 1.00 0.00 H new ATOM 292 N GLY A 21 -4.784 -5.696 8.889 1.00 0.00 N ATOM 293 CA GLY A 21 -3.607 -4.928 9.212 1.00 0.00 C ATOM 294 C GLY A 21 -3.713 -3.521 8.696 1.00 0.00 C ATOM 295 O GLY A 21 -3.764 -3.285 7.490 1.00 0.00 O ATOM 0 H GLY A 21 -4.891 -5.916 7.899 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.467 -4.911 10.293 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.728 -5.409 8.784 1.00 0.00 H new ATOM 299 N SER A 22 -3.756 -2.591 9.612 1.00 0.00 N ATOM 300 CA SER A 22 -3.872 -1.180 9.260 1.00 0.00 C ATOM 301 C SER A 22 -2.800 -0.775 8.256 1.00 0.00 C ATOM 302 O SER A 22 -1.762 -1.427 8.140 1.00 0.00 O ATOM 303 CB SER A 22 -3.777 -0.311 10.508 1.00 0.00 C ATOM 304 OG SER A 22 -4.102 -1.056 11.668 1.00 0.00 O ATOM 0 H SER A 22 -3.713 -2.775 10.614 1.00 0.00 H new ATOM 0 HA SER A 22 -4.847 -1.029 8.797 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.768 0.091 10.600 1.00 0.00 H new ATOM 0 HB3 SER A 22 -4.452 0.540 10.416 1.00 0.00 H new ATOM 0 HG SER A 22 -4.033 -0.479 12.457 1.00 0.00 H new ATOM 310 N ARG A 23 -3.062 0.314 7.542 1.00 0.00 N ATOM 311 CA ARG A 23 -2.148 0.838 6.552 1.00 0.00 C ATOM 312 C ARG A 23 -0.741 0.997 7.122 1.00 0.00 C ATOM 313 O ARG A 23 0.249 0.942 6.396 1.00 0.00 O ATOM 314 CB ARG A 23 -2.674 2.196 6.080 1.00 0.00 C ATOM 315 CG ARG A 23 -3.563 2.134 4.849 1.00 0.00 C ATOM 316 CD ARG A 23 -4.937 1.568 5.157 1.00 0.00 C ATOM 317 NE ARG A 23 -5.982 2.260 4.401 1.00 0.00 N ATOM 318 CZ ARG A 23 -6.731 1.662 3.488 1.00 0.00 C ATOM 319 NH1 ARG A 23 -6.586 0.356 3.295 1.00 0.00 N ATOM 320 NH2 ARG A 23 -7.609 2.366 2.761 1.00 0.00 N ATOM 0 H ARG A 23 -3.921 0.856 7.639 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.088 0.139 5.718 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.233 2.658 6.894 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.825 2.846 5.867 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.670 3.135 4.431 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.082 1.520 4.087 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.956 0.505 4.917 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.138 1.658 6.225 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.141 3.250 4.587 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.906 -0.169 3.846 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.154 -0.122 2.596 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.704 3.371 2.909 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.182 1.897 2.060 1.00 0.00 H new ATOM 334 N GLU A 24 -0.674 1.214 8.428 1.00 0.00 N ATOM 335 CA GLU A 24 0.599 1.419 9.128 1.00 0.00 C ATOM 336 C GLU A 24 1.448 0.151 9.207 1.00 0.00 C ATOM 337 O GLU A 24 2.596 0.152 8.771 1.00 0.00 O ATOM 338 CB GLU A 24 0.341 1.944 10.546 1.00 0.00 C ATOM 339 CG GLU A 24 -0.935 1.390 11.156 1.00 0.00 C ATOM 340 CD GLU A 24 -1.065 1.652 12.646 1.00 0.00 C ATOM 341 OE1 GLU A 24 -1.562 2.734 13.019 1.00 0.00 O ATOM 342 OE2 GLU A 24 -0.680 0.767 13.441 1.00 0.00 O ATOM 0 H GLU A 24 -1.493 1.254 9.035 1.00 0.00 H new ATOM 0 HA GLU A 24 1.159 2.151 8.546 1.00 0.00 H new ATOM 0 HB2 GLU A 24 1.186 1.684 11.184 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.283 3.032 10.521 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.792 1.828 10.643 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.974 0.315 10.981 1.00 0.00 H new ATOM 349 N ARG A 25 0.903 -0.920 9.771 1.00 0.00 N ATOM 350 CA ARG A 25 1.653 -2.170 9.907 1.00 0.00 C ATOM 351 C ARG A 25 2.279 -2.569 8.582 1.00 0.00 C ATOM 352 O ARG A 25 3.441 -2.974 8.519 1.00 0.00 O ATOM 353 CB ARG A 25 0.745 -3.292 10.437 1.00 0.00 C ATOM 354 CG ARG A 25 1.505 -4.444 11.082 1.00 0.00 C ATOM 355 CD ARG A 25 0.889 -4.857 12.419 1.00 0.00 C ATOM 356 NE ARG A 25 0.692 -6.316 12.549 1.00 0.00 N ATOM 357 CZ ARG A 25 1.604 -7.241 12.209 1.00 0.00 C ATOM 358 NH1 ARG A 25 2.724 -6.893 11.582 1.00 0.00 N ATOM 359 NH2 ARG A 25 1.386 -8.525 12.491 1.00 0.00 N ATOM 0 H ARG A 25 -0.047 -0.952 10.140 1.00 0.00 H new ATOM 0 HA ARG A 25 2.455 -2.009 10.628 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.052 -2.872 11.166 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.145 -3.680 9.614 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.511 -5.299 10.406 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.544 -4.152 11.236 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.531 -4.511 13.229 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.072 -4.356 12.538 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.199 -6.643 12.923 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.898 -5.914 11.354 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.409 -7.605 11.329 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.527 -8.804 12.965 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.078 -9.228 12.233 1.00 0.00 H new ATOM 373 N CYS A 26 1.511 -2.442 7.517 1.00 0.00 N ATOM 374 CA CYS A 26 2.008 -2.788 6.200 1.00 0.00 C ATOM 375 C CYS A 26 3.073 -1.792 5.749 1.00 0.00 C ATOM 376 O CYS A 26 4.051 -2.168 5.108 1.00 0.00 O ATOM 377 CB CYS A 26 0.877 -2.842 5.166 1.00 0.00 C ATOM 378 SG CYS A 26 -0.817 -2.795 5.829 1.00 0.00 S ATOM 0 H CYS A 26 0.549 -2.105 7.537 1.00 0.00 H new ATOM 0 HA CYS A 26 2.452 -3.781 6.271 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.000 -2.005 4.479 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.991 -3.754 4.580 1.00 0.00 H new ATOM 383 N ALA A 27 2.876 -0.520 6.083 1.00 0.00 N ATOM 384 CA ALA A 27 3.824 0.524 5.707 1.00 0.00 C ATOM 385 C ALA A 27 5.185 0.289 6.353 1.00 0.00 C ATOM 386 O ALA A 27 6.226 0.425 5.708 1.00 0.00 O ATOM 387 CB ALA A 27 3.269 1.885 6.098 1.00 0.00 C ATOM 0 H ALA A 27 2.070 -0.188 6.612 1.00 0.00 H new ATOM 0 HA ALA A 27 3.964 0.495 4.626 1.00 0.00 H new ATOM 0 HB1 ALA A 27 3.979 2.662 5.816 1.00 0.00 H new ATOM 0 HB2 ALA A 27 2.323 2.054 5.583 1.00 0.00 H new ATOM 0 HB3 ALA A 27 3.106 1.916 7.175 1.00 0.00 H new ATOM 393 N SER A 28 5.178 -0.068 7.633 1.00 0.00 N ATOM 394 CA SER A 28 6.414 -0.327 8.355 1.00 0.00 C ATOM 395 C SER A 28 7.085 -1.585 7.820 1.00 0.00 C ATOM 396 O SER A 28 8.312 -1.681 7.769 1.00 0.00 O ATOM 397 CB SER A 28 6.137 -0.483 9.851 1.00 0.00 C ATOM 398 OG SER A 28 7.233 -0.020 10.621 1.00 0.00 O ATOM 0 H SER A 28 4.331 -0.184 8.189 1.00 0.00 H new ATOM 0 HA SER A 28 7.082 0.522 8.207 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.239 0.074 10.118 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.943 -1.531 10.081 1.00 0.00 H new ATOM 0 HG SER A 28 7.032 -0.128 11.574 1.00 0.00 H new ATOM 404 N LEU A 29 6.261 -2.553 7.439 1.00 0.00 N ATOM 405 CA LEU A 29 6.739 -3.823 6.911 1.00 0.00 C ATOM 406 C LEU A 29 7.363 -3.664 5.525 1.00 0.00 C ATOM 407 O LEU A 29 8.518 -4.034 5.303 1.00 0.00 O ATOM 408 CB LEU A 29 5.584 -4.825 6.850 1.00 0.00 C ATOM 409 CG LEU A 29 5.776 -6.102 7.667 1.00 0.00 C ATOM 410 CD1 LEU A 29 4.457 -6.540 8.288 1.00 0.00 C ATOM 411 CD2 LEU A 29 6.347 -7.207 6.792 1.00 0.00 C ATOM 0 H LEU A 29 5.245 -2.479 7.487 1.00 0.00 H new ATOM 0 HA LEU A 29 7.514 -4.192 7.582 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.677 -4.328 7.193 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.421 -5.102 5.808 1.00 0.00 H new ATOM 0 HG LEU A 29 6.483 -5.897 8.471 1.00 0.00 H new ATOM 0 HD11 LEU A 29 4.612 -7.451 8.866 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.084 -5.753 8.944 1.00 0.00 H new ATOM 0 HD13 LEU A 29 3.729 -6.730 7.499 1.00 0.00 H new ATOM 0 HD21 LEU A 29 6.479 -8.111 7.387 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.661 -7.411 5.969 1.00 0.00 H new ATOM 0 HD23 LEU A 29 7.311 -6.893 6.392 1.00 0.00 H new ATOM 423 N SER A 30 6.579 -3.143 4.583 1.00 0.00 N ATOM 424 CA SER A 30 7.045 -2.969 3.212 1.00 0.00 C ATOM 425 C SER A 30 7.543 -1.547 2.947 1.00 0.00 C ATOM 426 O SER A 30 8.664 -1.357 2.475 1.00 0.00 O ATOM 427 CB SER A 30 5.926 -3.342 2.233 1.00 0.00 C ATOM 428 OG SER A 30 6.282 -4.474 1.460 1.00 0.00 O ATOM 0 H SER A 30 5.620 -2.835 4.745 1.00 0.00 H new ATOM 0 HA SER A 30 7.895 -3.635 3.062 1.00 0.00 H new ATOM 0 HB2 SER A 30 5.009 -3.548 2.785 1.00 0.00 H new ATOM 0 HB3 SER A 30 5.718 -2.499 1.574 1.00 0.00 H new ATOM 0 HG SER A 30 6.992 -4.230 0.830 1.00 0.00 H new ATOM 434 N GLY A 31 6.706 -0.552 3.224 1.00 0.00 N ATOM 435 CA GLY A 31 7.096 0.825 2.984 1.00 0.00 C ATOM 436 C GLY A 31 6.418 1.382 1.742 1.00 0.00 C ATOM 437 O GLY A 31 7.075 1.928 0.858 1.00 0.00 O ATOM 0 H GLY A 31 5.769 -0.674 3.609 1.00 0.00 H new ATOM 0 HA2 GLY A 31 6.835 1.435 3.848 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.178 0.884 2.868 1.00 0.00 H new ATOM 441 N CYS A 32 5.099 1.213 1.674 1.00 0.00 N ATOM 442 CA CYS A 32 4.292 1.677 0.541 1.00 0.00 C ATOM 443 C CYS A 32 4.139 3.194 0.537 1.00 0.00 C ATOM 444 O CYS A 32 4.702 3.895 1.378 1.00 0.00 O ATOM 445 CB CYS A 32 2.910 1.032 0.610 1.00 0.00 C ATOM 446 SG CYS A 32 2.892 -0.750 0.249 1.00 0.00 S ATOM 0 H CYS A 32 4.556 0.750 2.403 1.00 0.00 H new ATOM 0 HA CYS A 32 4.805 1.389 -0.377 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.497 1.192 1.606 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.250 1.539 -0.094 1.00 0.00 H new ATOM 451 N LYS A 33 3.363 3.684 -0.423 1.00 0.00 N ATOM 452 CA LYS A 33 3.104 5.114 -0.566 1.00 0.00 C ATOM 453 C LYS A 33 1.607 5.408 -0.520 1.00 0.00 C ATOM 454 O LYS A 33 0.874 5.102 -1.458 1.00 0.00 O ATOM 455 CB LYS A 33 3.696 5.628 -1.881 1.00 0.00 C ATOM 456 CG LYS A 33 3.931 7.135 -1.913 1.00 0.00 C ATOM 457 CD LYS A 33 4.534 7.644 -0.611 1.00 0.00 C ATOM 458 CE LYS A 33 5.720 6.799 -0.174 1.00 0.00 C ATOM 459 NZ LYS A 33 6.812 7.635 0.383 1.00 0.00 N ATOM 0 H LYS A 33 2.897 3.105 -1.122 1.00 0.00 H new ATOM 0 HA LYS A 33 3.580 5.629 0.269 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.643 5.120 -2.064 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.027 5.358 -2.698 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.595 7.381 -2.741 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.986 7.646 -2.100 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.851 8.679 -0.737 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.774 7.636 0.170 1.00 0.00 H new ATOM 0 HE2 LYS A 33 5.396 6.077 0.575 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.095 6.230 -1.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 7.604 7.025 0.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.138 8.308 -0.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.461 8.159 1.210 1.00 0.00 H new ATOM 473 N ILE A 34 1.167 6.009 0.575 1.00 0.00 N ATOM 474 CA ILE A 34 -0.234 6.353 0.763 1.00 0.00 C ATOM 475 C ILE A 34 -0.652 7.494 -0.177 1.00 0.00 C ATOM 476 O ILE A 34 0.080 8.467 -0.349 1.00 0.00 O ATOM 477 CB ILE A 34 -0.488 6.755 2.238 1.00 0.00 C ATOM 478 CG1 ILE A 34 -1.725 6.047 2.790 1.00 0.00 C ATOM 479 CG2 ILE A 34 -0.616 8.263 2.382 1.00 0.00 C ATOM 480 CD1 ILE A 34 -1.385 4.872 3.680 1.00 0.00 C ATOM 0 H ILE A 34 1.769 6.271 1.356 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.837 5.477 0.522 1.00 0.00 H new ATOM 0 HB ILE A 34 0.374 6.437 2.824 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.325 6.762 3.354 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.340 5.701 1.959 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.794 8.515 3.427 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.304 8.740 2.045 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -1.451 8.617 1.777 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.304 4.411 4.041 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.810 4.140 3.113 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.795 5.217 4.529 1.00 0.00 H new ATOM 492 N ILE A 35 -1.822 7.354 -0.787 1.00 0.00 N ATOM 493 CA ILE A 35 -2.325 8.366 -1.724 1.00 0.00 C ATOM 494 C ILE A 35 -2.463 9.737 -1.080 1.00 0.00 C ATOM 495 O ILE A 35 -2.357 9.878 0.135 1.00 0.00 O ATOM 496 CB ILE A 35 -3.685 7.964 -2.330 1.00 0.00 C ATOM 497 CG1 ILE A 35 -3.636 6.530 -2.779 1.00 0.00 C ATOM 498 CG2 ILE A 35 -4.002 8.835 -3.529 1.00 0.00 C ATOM 499 CD1 ILE A 35 -2.483 6.313 -3.704 1.00 0.00 C ATOM 0 H ILE A 35 -2.442 6.555 -0.655 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.579 8.424 -2.516 1.00 0.00 H new ATOM 0 HB ILE A 35 -4.455 8.093 -1.569 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -3.544 5.874 -1.913 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -4.567 6.267 -3.281 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -4.965 8.541 -3.948 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -4.045 9.879 -3.219 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -3.225 8.712 -4.284 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -2.461 5.270 -4.020 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -2.592 6.955 -4.578 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -1.553 6.556 -3.190 1.00 0.00 H new ATOM 511 N SER A 36 -2.684 10.749 -1.914 1.00 0.00 N ATOM 512 CA SER A 36 -2.823 12.111 -1.439 1.00 0.00 C ATOM 513 C SER A 36 -3.806 12.899 -2.306 1.00 0.00 C ATOM 514 O SER A 36 -3.626 14.095 -2.535 1.00 0.00 O ATOM 515 CB SER A 36 -1.454 12.789 -1.432 1.00 0.00 C ATOM 516 OG SER A 36 -1.367 13.766 -0.413 1.00 0.00 O ATOM 0 H SER A 36 -2.770 10.645 -2.925 1.00 0.00 H new ATOM 0 HA SER A 36 -3.221 12.089 -0.425 1.00 0.00 H new ATOM 0 HB2 SER A 36 -0.676 12.040 -1.287 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.272 13.254 -2.401 1.00 0.00 H new ATOM 0 HG SER A 36 -0.479 14.181 -0.433 1.00 0.00 H new ATOM 522 N ALA A 37 -4.844 12.215 -2.795 1.00 0.00 N ATOM 523 CA ALA A 37 -5.855 12.845 -3.643 1.00 0.00 C ATOM 524 C ALA A 37 -6.860 11.824 -4.163 1.00 0.00 C ATOM 525 O ALA A 37 -8.072 12.044 -4.125 1.00 0.00 O ATOM 526 CB ALA A 37 -5.180 13.547 -4.817 1.00 0.00 C ATOM 0 H ALA A 37 -5.005 11.224 -2.617 1.00 0.00 H new ATOM 0 HA ALA A 37 -6.395 13.574 -3.039 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.938 14.015 -5.446 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -4.498 14.310 -4.441 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -4.621 12.818 -5.404 1.00 0.00 H new ATOM 532 N SER A 38 -6.334 10.716 -4.658 1.00 0.00 N ATOM 533 CA SER A 38 -7.131 9.631 -5.223 1.00 0.00 C ATOM 534 C SER A 38 -6.219 8.826 -6.125 1.00 0.00 C ATOM 535 O SER A 38 -6.009 7.632 -5.915 1.00 0.00 O ATOM 536 CB SER A 38 -8.332 10.167 -6.013 1.00 0.00 C ATOM 537 OG SER A 38 -9.531 10.051 -5.263 1.00 0.00 O ATOM 0 H SER A 38 -5.330 10.539 -4.681 1.00 0.00 H new ATOM 0 HA SER A 38 -7.535 9.011 -4.423 1.00 0.00 H new ATOM 0 HB2 SER A 38 -8.162 11.212 -6.274 1.00 0.00 H new ATOM 0 HB3 SER A 38 -8.430 9.617 -6.949 1.00 0.00 H new ATOM 0 HG SER A 38 -9.534 10.719 -4.546 1.00 0.00 H new ATOM 543 N THR A 39 -5.627 9.511 -7.096 1.00 0.00 N ATOM 544 CA THR A 39 -4.681 8.872 -7.983 1.00 0.00 C ATOM 545 C THR A 39 -3.412 8.579 -7.198 1.00 0.00 C ATOM 546 O THR A 39 -3.078 9.294 -6.251 1.00 0.00 O ATOM 547 CB THR A 39 -4.365 9.752 -9.193 1.00 0.00 C ATOM 548 OG1 THR A 39 -5.555 10.140 -9.857 1.00 0.00 O ATOM 549 CG2 THR A 39 -3.482 9.054 -10.203 1.00 0.00 C ATOM 0 H THR A 39 -5.788 10.501 -7.283 1.00 0.00 H new ATOM 0 HA THR A 39 -5.115 7.947 -8.363 1.00 0.00 H new ATOM 0 HB THR A 39 -3.838 10.621 -8.800 1.00 0.00 H new ATOM 0 HG1 THR A 39 -5.331 10.704 -10.627 1.00 0.00 H new ATOM 0 HG21 THR A 39 -3.289 9.723 -11.041 1.00 0.00 H new ATOM 0 HG22 THR A 39 -2.538 8.780 -9.733 1.00 0.00 H new ATOM 0 HG23 THR A 39 -3.982 8.155 -10.564 1.00 0.00 H new ATOM 557 N CYS A 40 -2.723 7.519 -7.562 1.00 0.00 N ATOM 558 CA CYS A 40 -1.513 7.129 -6.862 1.00 0.00 C ATOM 559 C CYS A 40 -0.455 8.227 -6.858 1.00 0.00 C ATOM 560 O CYS A 40 -0.527 9.194 -7.619 1.00 0.00 O ATOM 561 CB CYS A 40 -0.964 5.849 -7.474 1.00 0.00 C ATOM 562 SG CYS A 40 -1.911 4.383 -7.008 1.00 0.00 S ATOM 0 H CYS A 40 -2.978 6.910 -8.339 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.775 6.955 -5.818 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.962 5.944 -8.560 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.073 5.719 -7.163 1.00 0.00 H new ATOM 567 N PRO A 41 0.541 8.060 -5.982 1.00 0.00 N ATOM 568 CA PRO A 41 1.660 8.991 -5.825 1.00 0.00 C ATOM 569 C PRO A 41 2.546 9.043 -7.081 1.00 0.00 C ATOM 570 O PRO A 41 2.211 9.740 -8.037 1.00 0.00 O ATOM 571 CB PRO A 41 2.411 8.440 -4.597 1.00 0.00 C ATOM 572 CG PRO A 41 2.029 7.005 -4.522 1.00 0.00 C ATOM 573 CD PRO A 41 0.641 6.914 -5.075 1.00 0.00 C ATOM 0 HA PRO A 41 1.338 10.023 -5.688 1.00 0.00 H new ATOM 0 HB2 PRO A 41 3.489 8.556 -4.709 1.00 0.00 H new ATOM 0 HB3 PRO A 41 2.126 8.972 -3.689 1.00 0.00 H new ATOM 0 HG2 PRO A 41 2.719 6.388 -5.098 1.00 0.00 H new ATOM 0 HG3 PRO A 41 2.063 6.646 -3.493 1.00 0.00 H new ATOM 0 HD2 PRO A 41 0.483 5.973 -5.603 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -0.107 6.965 -4.284 1.00 0.00 H new ATOM 581 N SER A 42 3.669 8.328 -7.091 1.00 0.00 N ATOM 582 CA SER A 42 4.561 8.346 -8.249 1.00 0.00 C ATOM 583 C SER A 42 3.941 7.685 -9.504 1.00 0.00 C ATOM 584 O SER A 42 3.890 8.312 -10.559 1.00 0.00 O ATOM 585 CB SER A 42 5.890 7.682 -7.896 1.00 0.00 C ATOM 586 OG SER A 42 5.725 6.303 -7.761 1.00 0.00 O ATOM 0 H SER A 42 3.981 7.736 -6.321 1.00 0.00 H new ATOM 0 HA SER A 42 4.729 9.392 -8.504 1.00 0.00 H new ATOM 0 HB2 SER A 42 6.626 7.892 -8.672 1.00 0.00 H new ATOM 0 HB3 SER A 42 6.278 8.101 -6.967 1.00 0.00 H new ATOM 0 HG SER A 42 5.801 6.055 -6.816 1.00 0.00 H new ATOM 592 N ASP A 43 3.506 6.416 -9.418 1.00 0.00 N ATOM 593 CA ASP A 43 2.948 5.740 -10.608 1.00 0.00 C ATOM 594 C ASP A 43 2.046 4.541 -10.281 1.00 0.00 C ATOM 595 O ASP A 43 1.005 4.329 -10.903 1.00 0.00 O ATOM 596 CB ASP A 43 4.124 5.256 -11.464 1.00 0.00 C ATOM 597 CG ASP A 43 4.258 6.010 -12.771 1.00 0.00 C ATOM 598 OD1 ASP A 43 4.876 7.097 -12.767 1.00 0.00 O ATOM 599 OD2 ASP A 43 3.758 5.507 -13.796 1.00 0.00 O ATOM 0 H ASP A 43 3.526 5.851 -8.569 1.00 0.00 H new ATOM 0 HA ASP A 43 2.318 6.462 -11.127 1.00 0.00 H new ATOM 0 HB2 ASP A 43 5.047 5.361 -10.895 1.00 0.00 H new ATOM 0 HB3 ASP A 43 3.999 4.194 -11.675 1.00 0.00 H new ATOM 604 N TYR A 44 2.505 3.739 -9.347 1.00 0.00 N ATOM 605 CA TYR A 44 1.846 2.492 -8.928 1.00 0.00 C ATOM 606 C TYR A 44 0.525 2.704 -8.197 1.00 0.00 C ATOM 607 O TYR A 44 0.444 3.589 -7.351 1.00 0.00 O ATOM 608 CB TYR A 44 2.820 1.779 -7.975 1.00 0.00 C ATOM 609 CG TYR A 44 3.582 2.757 -7.099 1.00 0.00 C ATOM 610 CD1 TYR A 44 3.032 3.231 -5.922 1.00 0.00 C ATOM 611 CD2 TYR A 44 4.837 3.222 -7.465 1.00 0.00 C ATOM 612 CE1 TYR A 44 3.698 4.144 -5.135 1.00 0.00 C ATOM 613 CE2 TYR A 44 5.513 4.139 -6.680 1.00 0.00 C ATOM 614 CZ TYR A 44 4.942 4.593 -5.510 1.00 0.00 C ATOM 615 OH TYR A 44 5.602 5.504 -4.729 1.00 0.00 O ATOM 0 H TYR A 44 3.368 3.928 -8.836 1.00 0.00 H new ATOM 0 HA TYR A 44 1.610 1.917 -9.823 1.00 0.00 H new ATOM 0 HB2 TYR A 44 2.266 1.084 -7.344 1.00 0.00 H new ATOM 0 HB3 TYR A 44 3.527 1.187 -8.556 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.059 2.878 -5.613 1.00 0.00 H new ATOM 0 HD2 TYR A 44 5.293 2.863 -8.376 1.00 0.00 H new ATOM 0 HE1 TYR A 44 3.244 4.507 -4.225 1.00 0.00 H new ATOM 0 HE2 TYR A 44 6.485 4.498 -6.983 1.00 0.00 H new ATOM 0 HH TYR A 44 6.542 5.548 -5.002 1.00 0.00 H new ATOM 625 N PRO A 45 -0.508 1.835 -8.468 1.00 0.00 N ATOM 626 CA PRO A 45 -1.785 1.884 -7.770 1.00 0.00 C ATOM 627 C PRO A 45 -1.587 1.436 -6.319 1.00 0.00 C ATOM 628 O PRO A 45 -2.228 1.943 -5.406 1.00 0.00 O ATOM 629 CB PRO A 45 -2.711 0.954 -8.536 1.00 0.00 C ATOM 630 CG PRO A 45 -1.847 0.152 -9.445 1.00 0.00 C ATOM 631 CD PRO A 45 -0.446 0.720 -9.411 1.00 0.00 C ATOM 0 HA PRO A 45 -2.209 2.887 -7.732 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -3.262 0.307 -7.854 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -3.449 1.522 -9.103 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -1.839 -0.893 -9.134 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -2.241 0.179 -10.461 1.00 0.00 H new ATOM 0 HD2 PRO A 45 0.275 -0.030 -9.087 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -0.133 1.057 -10.399 1.00 0.00 H new ATOM 639 N LYS A 46 -0.644 0.511 -6.130 1.00 0.00 N ATOM 640 CA LYS A 46 -0.253 0.025 -4.824 1.00 0.00 C ATOM 641 C LYS A 46 1.050 -0.766 -4.957 1.00 0.00 C ATOM 642 O LYS A 46 1.674 -0.715 -6.051 1.00 0.00 O ATOM 643 CB LYS A 46 -1.352 -0.762 -4.140 1.00 0.00 C ATOM 644 CG LYS A 46 -2.106 0.069 -3.099 1.00 0.00 C ATOM 645 CD LYS A 46 -1.596 -0.181 -1.687 1.00 0.00 C ATOM 646 CE LYS A 46 -2.443 -1.217 -0.955 1.00 0.00 C ATOM 647 NZ LYS A 46 -3.521 -0.625 -0.113 1.00 0.00 N ATOM 648 OXT LYS A 46 1.455 -1.405 -3.968 1.00 0.00 O ATOM 0 H LYS A 46 -0.129 0.078 -6.897 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.078 0.878 -4.169 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.055 -1.125 -4.890 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.920 -1.639 -3.657 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.004 1.128 -3.338 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.169 -0.168 -3.147 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -0.561 -0.521 -1.729 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -1.602 0.754 -1.127 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -2.893 -1.888 -1.687 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -1.794 -1.824 -0.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -4.256 -1.339 0.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.120 -0.311 0.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.940 0.189 -0.607 1.00 0.00 H new TER 662 LYS A 46