USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 487 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 Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -2.41 K(o=-2.4,f=-5.8!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc=-0.00333 X(o=-0.0033,f=-0.14) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 169:sc= -0.946 (180deg=-1.27) USER MOD Single : A 24 MET CE :methyl -128:sc= -4.37 (180deg=-7.82!) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot -121:sc= -0.429 USER MOD Single : A 31 THR OG1 : rot -44:sc= 0.774! USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= -1.26 K(o=-1.3,f=-6.2!) USER MOD Single : A 46 SER OG : rot -30:sc= 0.433 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 180:sc=-0.00331 USER MOD Single : A 55 ASN :FLIP amide:sc= -0.113 F(o=-1.9,f=-0.11) USER MOD Single : A 56 THR OG1 : rot 180:sc= -1.17 USER MOD Single : A 60 ASN : amide:sc= -8.86! C(o=-8.9!,f=-14!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 6.345 11.802 -1.702 1.00 0.00 N ATOM 2 CA LEU A 1 6.068 10.770 -0.718 1.00 0.00 C ATOM 3 C LEU A 1 6.656 9.441 -1.199 1.00 0.00 C ATOM 4 O LEU A 1 6.319 8.966 -2.282 1.00 0.00 O ATOM 5 CB LEU A 1 4.569 10.705 -0.416 1.00 0.00 C ATOM 6 CG LEU A 1 4.186 10.610 1.062 1.00 0.00 C ATOM 7 CD1 LEU A 1 4.717 9.317 1.684 1.00 0.00 C ATOM 8 CD2 LEU A 1 4.651 11.848 1.830 1.00 0.00 C ATOM 0 H1 LEU A 1 5.947 12.706 -1.378 1.00 0.00 H new ATOM 0 H2 LEU A 1 7.373 11.900 -1.822 1.00 0.00 H new ATOM 0 H3 LEU A 1 5.914 11.540 -2.611 1.00 0.00 H new ATOM 0 HA LEU A 1 6.551 11.009 0.230 1.00 0.00 H new ATOM 0 HB2 LEU A 1 4.095 11.591 -0.837 1.00 0.00 H new ATOM 0 HB3 LEU A 1 4.151 9.843 -0.935 1.00 0.00 H new ATOM 0 HG LEU A 1 3.099 10.578 1.131 1.00 0.00 H new ATOM 0 HD11 LEU A 1 4.431 9.275 2.735 1.00 0.00 H new ATOM 0 HD12 LEU A 1 4.295 8.460 1.158 1.00 0.00 H new ATOM 0 HD13 LEU A 1 5.804 9.294 1.603 1.00 0.00 H new ATOM 0 HD21 LEU A 1 4.366 11.754 2.878 1.00 0.00 H new ATOM 0 HD22 LEU A 1 5.735 11.937 1.755 1.00 0.00 H new ATOM 0 HD23 LEU A 1 4.184 12.737 1.405 1.00 0.00 H new ATOM 20 N LYS A 2 7.524 8.880 -0.371 1.00 0.00 N ATOM 21 CA LYS A 2 8.161 7.616 -0.698 1.00 0.00 C ATOM 22 C LYS A 2 7.736 6.556 0.320 1.00 0.00 C ATOM 23 O LYS A 2 7.573 6.855 1.502 1.00 0.00 O ATOM 24 CB LYS A 2 9.678 7.792 -0.804 1.00 0.00 C ATOM 25 CG LYS A 2 10.062 8.446 -2.133 1.00 0.00 C ATOM 26 CD LYS A 2 11.440 9.103 -2.043 1.00 0.00 C ATOM 27 CE LYS A 2 12.209 8.948 -3.357 1.00 0.00 C ATOM 28 NZ LYS A 2 13.605 8.534 -3.095 1.00 0.00 N ATOM 0 H LYS A 2 7.801 9.278 0.526 1.00 0.00 H new ATOM 0 HA LYS A 2 7.833 7.268 -1.677 1.00 0.00 H new ATOM 0 HB2 LYS A 2 10.035 8.405 0.024 1.00 0.00 H new ATOM 0 HB3 LYS A 2 10.167 6.822 -0.717 1.00 0.00 H new ATOM 0 HG2 LYS A 2 10.064 7.696 -2.924 1.00 0.00 H new ATOM 0 HG3 LYS A 2 9.316 9.193 -2.404 1.00 0.00 H new ATOM 0 HD2 LYS A 2 11.327 10.161 -1.806 1.00 0.00 H new ATOM 0 HD3 LYS A 2 12.009 8.653 -1.229 1.00 0.00 H new ATOM 0 HE2 LYS A 2 11.717 8.208 -3.988 1.00 0.00 H new ATOM 0 HE3 LYS A 2 12.200 9.891 -3.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 14.112 8.433 -3.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 14.077 9.254 -2.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 13.609 7.623 -2.593 1.00 0.00 H new ATOM 42 N CYS A 3 7.567 5.339 -0.177 1.00 0.00 N ATOM 43 CA CYS A 3 7.162 4.233 0.675 1.00 0.00 C ATOM 44 C CYS A 3 8.007 3.011 0.308 1.00 0.00 C ATOM 45 O CYS A 3 8.756 3.040 -0.667 1.00 0.00 O ATOM 46 CB CYS A 3 5.664 3.947 0.559 1.00 0.00 C ATOM 47 SG CYS A 3 4.603 4.957 1.655 1.00 0.00 S ATOM 0 H CYS A 3 7.703 5.095 -1.158 1.00 0.00 H new ATOM 0 HA CYS A 3 7.334 4.493 1.719 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.356 4.111 -0.474 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.491 2.894 0.779 1.00 0.00 H new ATOM 52 N ASN A 4 7.858 1.967 1.110 1.00 0.00 N ATOM 53 CA ASN A 4 8.598 0.737 0.882 1.00 0.00 C ATOM 54 C ASN A 4 7.891 -0.085 -0.197 1.00 0.00 C ATOM 55 O ASN A 4 6.738 0.183 -0.531 1.00 0.00 O ATOM 56 CB ASN A 4 8.665 -0.110 2.155 1.00 0.00 C ATOM 57 CG ASN A 4 8.854 0.772 3.391 1.00 0.00 C ATOM 58 OD1 ASN A 4 9.809 1.520 3.511 1.00 0.00 O ATOM 59 ND2 ASN A 4 7.891 0.644 4.298 1.00 0.00 N ATOM 0 H ASN A 4 7.236 1.947 1.918 1.00 0.00 H new ATOM 0 HA ASN A 4 9.609 1.003 0.573 1.00 0.00 H new ATOM 0 HB2 ASN A 4 7.750 -0.693 2.257 1.00 0.00 H new ATOM 0 HB3 ASN A 4 9.489 -0.820 2.081 1.00 0.00 H new ATOM 0 HD21 ASN A 4 7.924 1.191 5.158 1.00 0.00 H new ATOM 0 HD22 ASN A 4 7.119 -0.002 4.134 1.00 0.00 H new ATOM 66 N LYS A 5 8.611 -1.072 -0.712 1.00 0.00 N ATOM 67 CA LYS A 5 8.067 -1.935 -1.745 1.00 0.00 C ATOM 68 C LYS A 5 7.454 -3.177 -1.097 1.00 0.00 C ATOM 69 O LYS A 5 7.175 -3.182 0.102 1.00 0.00 O ATOM 70 CB LYS A 5 9.134 -2.253 -2.795 1.00 0.00 C ATOM 71 CG LYS A 5 9.591 -0.982 -3.515 1.00 0.00 C ATOM 72 CD LYS A 5 8.455 -0.384 -4.346 1.00 0.00 C ATOM 73 CE LYS A 5 7.919 -1.403 -5.355 1.00 0.00 C ATOM 74 NZ LYS A 5 7.837 -0.801 -6.704 1.00 0.00 N ATOM 0 H LYS A 5 9.567 -1.292 -0.432 1.00 0.00 H new ATOM 0 HA LYS A 5 7.266 -1.427 -2.281 1.00 0.00 H new ATOM 0 HB2 LYS A 5 9.989 -2.732 -2.317 1.00 0.00 H new ATOM 0 HB3 LYS A 5 8.736 -2.963 -3.520 1.00 0.00 H new ATOM 0 HG2 LYS A 5 9.936 -0.250 -2.785 1.00 0.00 H new ATOM 0 HG3 LYS A 5 10.438 -1.211 -4.162 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.649 -0.060 -3.687 1.00 0.00 H new ATOM 0 HD3 LYS A 5 8.812 0.501 -4.872 1.00 0.00 H new ATOM 0 HE2 LYS A 5 8.570 -2.277 -5.379 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.933 -1.748 -5.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.472 -1.505 -7.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.198 0.019 -6.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.784 -0.493 -7.005 1.00 0.00 H new ATOM 88 N LEU A 6 7.263 -4.202 -1.916 1.00 0.00 N ATOM 89 CA LEU A 6 6.689 -5.446 -1.436 1.00 0.00 C ATOM 90 C LEU A 6 7.311 -5.804 -0.085 1.00 0.00 C ATOM 91 O LEU A 6 6.637 -6.344 0.790 1.00 0.00 O ATOM 92 CB LEU A 6 6.835 -6.545 -2.490 1.00 0.00 C ATOM 93 CG LEU A 6 5.672 -7.534 -2.594 1.00 0.00 C ATOM 94 CD1 LEU A 6 5.188 -7.662 -4.040 1.00 0.00 C ATOM 95 CD2 LEU A 6 6.051 -8.890 -1.995 1.00 0.00 C ATOM 0 H LEU A 6 7.496 -4.195 -2.909 1.00 0.00 H new ATOM 0 HA LEU A 6 5.617 -5.332 -1.273 1.00 0.00 H new ATOM 0 HB2 LEU A 6 6.972 -6.072 -3.463 1.00 0.00 H new ATOM 0 HB3 LEU A 6 7.745 -7.106 -2.277 1.00 0.00 H new ATOM 0 HG LEU A 6 4.839 -7.144 -2.009 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.361 -8.371 -4.086 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.852 -6.689 -4.399 1.00 0.00 H new ATOM 0 HD13 LEU A 6 6.006 -8.017 -4.667 1.00 0.00 H new ATOM 0 HD21 LEU A 6 5.207 -9.575 -2.082 1.00 0.00 H new ATOM 0 HD22 LEU A 6 6.907 -9.299 -2.532 1.00 0.00 H new ATOM 0 HD23 LEU A 6 6.310 -8.764 -0.944 1.00 0.00 H new ATOM 107 N VAL A 7 8.591 -5.486 0.043 1.00 0.00 N ATOM 108 CA VAL A 7 9.313 -5.766 1.272 1.00 0.00 C ATOM 109 C VAL A 7 10.131 -4.536 1.671 1.00 0.00 C ATOM 110 O VAL A 7 10.689 -3.853 0.813 1.00 0.00 O ATOM 111 CB VAL A 7 10.168 -7.024 1.103 1.00 0.00 C ATOM 112 CG1 VAL A 7 10.454 -7.679 2.455 1.00 0.00 C ATOM 113 CG2 VAL A 7 9.502 -8.013 0.144 1.00 0.00 C ATOM 0 H VAL A 7 9.147 -5.037 -0.685 1.00 0.00 H new ATOM 0 HA VAL A 7 8.616 -5.970 2.085 1.00 0.00 H new ATOM 0 HB VAL A 7 11.122 -6.725 0.668 1.00 0.00 H new ATOM 0 HG11 VAL A 7 11.063 -8.571 2.306 1.00 0.00 H new ATOM 0 HG12 VAL A 7 10.989 -6.976 3.094 1.00 0.00 H new ATOM 0 HG13 VAL A 7 9.514 -7.958 2.931 1.00 0.00 H new ATOM 0 HG21 VAL A 7 10.129 -8.898 0.041 1.00 0.00 H new ATOM 0 HG22 VAL A 7 8.528 -8.302 0.538 1.00 0.00 H new ATOM 0 HG23 VAL A 7 9.374 -7.544 -0.831 1.00 0.00 H new ATOM 123 N PRO A 8 10.177 -4.291 2.972 1.00 0.00 N ATOM 124 CA PRO A 8 10.940 -3.120 3.510 1.00 0.00 C ATOM 125 C PRO A 8 12.489 -3.022 3.286 1.00 0.00 C ATOM 126 O PRO A 8 13.152 -2.168 3.875 1.00 0.00 O ATOM 127 CB PRO A 8 10.558 -3.136 5.007 1.00 0.00 C ATOM 128 CG PRO A 8 9.318 -4.026 5.112 1.00 0.00 C ATOM 129 CD PRO A 8 9.526 -5.092 4.040 1.00 0.00 C ATOM 0 HA PRO A 8 10.659 -2.233 2.942 1.00 0.00 H new ATOM 0 HB2 PRO A 8 11.374 -3.529 5.614 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.348 -2.129 5.368 1.00 0.00 H new ATOM 0 HG2 PRO A 8 9.231 -4.471 6.103 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.405 -3.458 4.936 1.00 0.00 H new ATOM 0 HD2 PRO A 8 10.158 -5.909 4.387 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.586 -5.535 3.710 1.00 0.00 H new ATOM 137 N ILE A 9 12.990 -3.908 2.439 1.00 0.00 N ATOM 138 CA ILE A 9 14.411 -3.933 2.135 1.00 0.00 C ATOM 139 C ILE A 9 14.680 -3.070 0.901 1.00 0.00 C ATOM 140 O ILE A 9 15.833 -2.824 0.551 1.00 0.00 O ATOM 141 CB ILE A 9 14.904 -5.375 1.996 1.00 0.00 C ATOM 142 CG1 ILE A 9 16.324 -5.417 1.429 1.00 0.00 C ATOM 143 CG2 ILE A 9 13.929 -6.209 1.161 1.00 0.00 C ATOM 144 CD1 ILE A 9 17.311 -4.731 2.376 1.00 0.00 C ATOM 0 H ILE A 9 12.438 -4.614 1.953 1.00 0.00 H new ATOM 0 HA ILE A 9 14.983 -3.502 2.956 1.00 0.00 H new ATOM 0 HB ILE A 9 14.941 -5.821 2.990 1.00 0.00 H new ATOM 0 HG12 ILE A 9 16.626 -6.452 1.270 1.00 0.00 H new ATOM 0 HG13 ILE A 9 16.346 -4.926 0.456 1.00 0.00 H new ATOM 0 HG21 ILE A 9 14.302 -7.230 1.077 1.00 0.00 H new ATOM 0 HG22 ILE A 9 12.952 -6.219 1.644 1.00 0.00 H new ATOM 0 HG23 ILE A 9 13.837 -5.773 0.166 1.00 0.00 H new ATOM 0 HD11 ILE A 9 18.314 -4.774 1.950 1.00 0.00 H new ATOM 0 HD12 ILE A 9 17.020 -3.690 2.513 1.00 0.00 H new ATOM 0 HD13 ILE A 9 17.304 -5.240 3.340 1.00 0.00 H new ATOM 156 N ALA A 10 13.597 -2.632 0.277 1.00 0.00 N ATOM 157 CA ALA A 10 13.701 -1.801 -0.910 1.00 0.00 C ATOM 158 C ALA A 10 12.452 -0.925 -1.025 1.00 0.00 C ATOM 159 O ALA A 10 11.336 -1.435 -1.092 1.00 0.00 O ATOM 160 CB ALA A 10 13.906 -2.689 -2.139 1.00 0.00 C ATOM 0 H ALA A 10 12.642 -2.837 0.571 1.00 0.00 H new ATOM 0 HA ALA A 10 14.563 -1.138 -0.840 1.00 0.00 H new ATOM 0 HB1 ALA A 10 13.984 -2.065 -3.030 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.822 -3.269 -2.021 1.00 0.00 H new ATOM 0 HB3 ALA A 10 13.059 -3.367 -2.244 1.00 0.00 H new ATOM 166 N TYR A 11 12.683 0.380 -1.046 1.00 0.00 N ATOM 167 CA TYR A 11 11.591 1.332 -1.152 1.00 0.00 C ATOM 168 C TYR A 11 11.765 2.231 -2.378 1.00 0.00 C ATOM 169 O TYR A 11 12.883 2.443 -2.843 1.00 0.00 O ATOM 170 CB TYR A 11 11.658 2.193 0.111 1.00 0.00 C ATOM 171 CG TYR A 11 12.929 3.038 0.222 1.00 0.00 C ATOM 172 CD1 TYR A 11 14.046 2.525 0.849 1.00 0.00 C ATOM 173 CD2 TYR A 11 12.958 4.314 -0.306 1.00 0.00 C ATOM 174 CE1 TYR A 11 15.241 3.320 0.953 1.00 0.00 C ATOM 175 CE2 TYR A 11 14.154 5.109 -0.201 1.00 0.00 C ATOM 176 CZ TYR A 11 15.237 4.573 0.423 1.00 0.00 C ATOM 177 OH TYR A 11 16.366 5.324 0.521 1.00 0.00 O ATOM 0 H TYR A 11 13.611 0.800 -0.991 1.00 0.00 H new ATOM 0 HA TYR A 11 10.638 0.813 -1.254 1.00 0.00 H new ATOM 0 HB2 TYR A 11 10.792 2.854 0.134 1.00 0.00 H new ATOM 0 HB3 TYR A 11 11.588 1.545 0.984 1.00 0.00 H new ATOM 0 HD1 TYR A 11 14.023 1.527 1.262 1.00 0.00 H new ATOM 0 HD2 TYR A 11 12.084 4.715 -0.797 1.00 0.00 H new ATOM 0 HE1 TYR A 11 16.122 2.930 1.441 1.00 0.00 H new ATOM 0 HE2 TYR A 11 14.190 6.108 -0.609 1.00 0.00 H new ATOM 0 HH TYR A 11 16.217 6.195 0.098 1.00 0.00 H new ATOM 187 N LYS A 12 10.641 2.737 -2.865 1.00 0.00 N ATOM 188 CA LYS A 12 10.655 3.608 -4.027 1.00 0.00 C ATOM 189 C LYS A 12 9.727 4.799 -3.777 1.00 0.00 C ATOM 190 O LYS A 12 9.302 5.033 -2.647 1.00 0.00 O ATOM 191 CB LYS A 12 10.315 2.819 -5.293 1.00 0.00 C ATOM 192 CG LYS A 12 11.313 1.680 -5.513 1.00 0.00 C ATOM 193 CD LYS A 12 11.932 1.757 -6.911 1.00 0.00 C ATOM 194 CE LYS A 12 12.935 0.622 -7.129 1.00 0.00 C ATOM 195 NZ LYS A 12 12.256 -0.569 -7.686 1.00 0.00 N ATOM 0 H LYS A 12 9.715 2.560 -2.476 1.00 0.00 H new ATOM 0 HA LYS A 12 11.655 4.010 -4.189 1.00 0.00 H new ATOM 0 HB2 LYS A 12 9.306 2.413 -5.213 1.00 0.00 H new ATOM 0 HB3 LYS A 12 10.323 3.486 -6.155 1.00 0.00 H new ATOM 0 HG2 LYS A 12 12.099 1.730 -4.760 1.00 0.00 H new ATOM 0 HG3 LYS A 12 10.810 0.721 -5.386 1.00 0.00 H new ATOM 0 HD2 LYS A 12 11.146 1.702 -7.664 1.00 0.00 H new ATOM 0 HD3 LYS A 12 12.431 2.718 -7.040 1.00 0.00 H new ATOM 0 HE2 LYS A 12 13.722 0.950 -7.808 1.00 0.00 H new ATOM 0 HE3 LYS A 12 13.415 0.366 -6.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 12.951 -1.330 -7.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 11.521 -0.890 -7.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 11.819 -0.325 -8.598 1.00 0.00 H new ATOM 209 N THR A 13 9.439 5.520 -4.852 1.00 0.00 N ATOM 210 CA THR A 13 8.570 6.680 -4.763 1.00 0.00 C ATOM 211 C THR A 13 7.196 6.363 -5.359 1.00 0.00 C ATOM 212 O THR A 13 7.083 5.541 -6.266 1.00 0.00 O ATOM 213 CB THR A 13 9.274 7.851 -5.450 1.00 0.00 C ATOM 214 OG1 THR A 13 8.250 8.463 -6.230 1.00 0.00 O ATOM 215 CG2 THR A 13 10.304 7.392 -6.483 1.00 0.00 C ATOM 0 H THR A 13 9.792 5.322 -5.788 1.00 0.00 H new ATOM 0 HA THR A 13 8.384 6.957 -3.725 1.00 0.00 H new ATOM 0 HB THR A 13 9.765 8.469 -4.698 1.00 0.00 H new ATOM 0 HG1 THR A 13 8.620 9.234 -6.709 1.00 0.00 H new ATOM 0 HG21 THR A 13 10.774 8.263 -6.940 1.00 0.00 H new ATOM 0 HG22 THR A 13 11.065 6.785 -5.993 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.808 6.801 -7.253 1.00 0.00 H new ATOM 223 N CYS A 14 6.186 7.033 -4.823 1.00 0.00 N ATOM 224 CA CYS A 14 4.824 6.834 -5.289 1.00 0.00 C ATOM 225 C CYS A 14 4.668 7.545 -6.634 1.00 0.00 C ATOM 226 O CYS A 14 4.638 8.774 -6.690 1.00 0.00 O ATOM 227 CB CYS A 14 3.798 7.320 -4.263 1.00 0.00 C ATOM 228 SG CYS A 14 3.981 6.596 -2.592 1.00 0.00 S ATOM 0 H CYS A 14 6.284 7.714 -4.070 1.00 0.00 H new ATOM 0 HA CYS A 14 4.633 5.769 -5.418 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.870 8.405 -4.184 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.799 7.094 -4.634 1.00 0.00 H new ATOM 233 N PRO A 15 4.572 6.744 -7.684 1.00 0.00 N ATOM 234 CA PRO A 15 4.416 7.298 -9.067 1.00 0.00 C ATOM 235 C PRO A 15 3.336 8.399 -9.355 1.00 0.00 C ATOM 236 O PRO A 15 2.587 8.787 -8.462 1.00 0.00 O ATOM 237 CB PRO A 15 4.203 6.022 -9.912 1.00 0.00 C ATOM 238 CG PRO A 15 3.801 4.927 -8.923 1.00 0.00 C ATOM 239 CD PRO A 15 4.586 5.258 -7.655 1.00 0.00 C ATOM 0 HA PRO A 15 5.295 7.899 -9.302 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.427 6.175 -10.662 1.00 0.00 H new ATOM 0 HB3 PRO A 15 5.114 5.751 -10.446 1.00 0.00 H new ATOM 0 HG2 PRO A 15 2.727 4.932 -8.739 1.00 0.00 H new ATOM 0 HG3 PRO A 15 4.055 3.937 -9.301 1.00 0.00 H new ATOM 0 HD2 PRO A 15 4.108 4.860 -6.760 1.00 0.00 H new ATOM 0 HD3 PRO A 15 5.599 4.856 -7.682 1.00 0.00 H new ATOM 247 N GLU A 16 3.314 8.847 -10.601 1.00 0.00 N ATOM 248 CA GLU A 16 2.365 9.868 -11.012 1.00 0.00 C ATOM 249 C GLU A 16 0.932 9.369 -10.821 1.00 0.00 C ATOM 250 O GLU A 16 0.629 8.212 -11.114 1.00 0.00 O ATOM 251 CB GLU A 16 2.609 10.292 -12.462 1.00 0.00 C ATOM 252 CG GLU A 16 3.944 11.026 -12.601 1.00 0.00 C ATOM 253 CD GLU A 16 3.726 12.500 -12.953 1.00 0.00 C ATOM 254 OE1 GLU A 16 2.977 13.158 -12.200 1.00 0.00 O ATOM 255 OE2 GLU A 16 4.311 12.932 -13.970 1.00 0.00 O ATOM 0 H GLU A 16 3.938 8.522 -11.340 1.00 0.00 H new ATOM 0 HA GLU A 16 2.510 10.745 -10.382 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.604 9.414 -13.107 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.798 10.938 -12.797 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.504 10.950 -11.669 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.546 10.549 -13.374 1.00 0.00 H new ATOM 262 N GLY A 17 0.088 10.264 -10.331 1.00 0.00 N ATOM 263 CA GLY A 17 -1.307 9.928 -10.098 1.00 0.00 C ATOM 264 C GLY A 17 -1.529 9.484 -8.650 1.00 0.00 C ATOM 265 O GLY A 17 -2.614 9.666 -8.101 1.00 0.00 O ATOM 0 H GLY A 17 0.342 11.222 -10.089 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.935 10.792 -10.318 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.611 9.132 -10.777 1.00 0.00 H new ATOM 269 N LYS A 18 -0.483 8.908 -8.075 1.00 0.00 N ATOM 270 CA LYS A 18 -0.550 8.435 -6.703 1.00 0.00 C ATOM 271 C LYS A 18 -0.186 9.581 -5.755 1.00 0.00 C ATOM 272 O LYS A 18 0.489 10.530 -6.152 1.00 0.00 O ATOM 273 CB LYS A 18 0.319 7.190 -6.522 1.00 0.00 C ATOM 274 CG LYS A 18 -0.414 5.936 -7.004 1.00 0.00 C ATOM 275 CD LYS A 18 0.444 5.144 -7.993 1.00 0.00 C ATOM 276 CE LYS A 18 -0.407 4.148 -8.782 1.00 0.00 C ATOM 277 NZ LYS A 18 0.443 3.080 -9.355 1.00 0.00 N ATOM 0 H LYS A 18 0.415 8.758 -8.534 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.566 8.125 -6.456 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.250 7.308 -7.077 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.586 7.078 -5.471 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.665 5.307 -6.150 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.354 6.220 -7.478 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.939 5.830 -8.681 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.228 4.611 -7.455 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.162 3.709 -8.130 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.938 4.666 -9.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.150 2.412 -9.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.148 3.502 -9.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.930 2.574 -8.587 1.00 0.00 H new ATOM 291 N ASN A 19 -0.650 9.455 -4.520 1.00 0.00 N ATOM 292 CA ASN A 19 -0.383 10.467 -3.513 1.00 0.00 C ATOM 293 C ASN A 19 -0.229 9.794 -2.148 1.00 0.00 C ATOM 294 O ASN A 19 0.696 10.106 -1.399 1.00 0.00 O ATOM 295 CB ASN A 19 -1.536 11.469 -3.419 1.00 0.00 C ATOM 296 CG ASN A 19 -1.378 12.373 -2.195 1.00 0.00 C ATOM 297 OD1 ASN A 19 -0.295 12.823 -1.858 1.00 0.00 O ATOM 298 ND2 ASN A 19 -2.515 12.612 -1.549 1.00 0.00 N ATOM 0 H ASN A 19 -1.209 8.667 -4.194 1.00 0.00 H new ATOM 0 HA ASN A 19 0.529 10.992 -3.797 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -1.569 12.077 -4.323 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -2.484 10.934 -3.360 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -2.515 13.203 -0.718 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -3.388 12.204 -1.884 1.00 0.00 H new ATOM 305 N LEU A 20 -1.149 8.884 -1.865 1.00 0.00 N ATOM 306 CA LEU A 20 -1.127 8.165 -0.603 1.00 0.00 C ATOM 307 C LEU A 20 -0.549 6.766 -0.829 1.00 0.00 C ATOM 308 O LEU A 20 -0.401 6.328 -1.969 1.00 0.00 O ATOM 309 CB LEU A 20 -2.518 8.159 0.034 1.00 0.00 C ATOM 310 CG LEU A 20 -3.231 9.511 0.100 1.00 0.00 C ATOM 311 CD1 LEU A 20 -4.730 9.329 0.345 1.00 0.00 C ATOM 312 CD2 LEU A 20 -2.585 10.422 1.146 1.00 0.00 C ATOM 0 H LEU A 20 -1.915 8.628 -2.488 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.476 8.669 0.112 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.148 7.465 -0.523 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.430 7.767 1.047 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.120 10.003 -0.866 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.213 10.305 0.388 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.163 8.745 -0.467 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.884 8.807 1.289 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.111 11.376 1.172 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.643 9.949 2.126 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.540 10.591 0.886 1.00 0.00 H new ATOM 324 N CYS A 21 -0.237 6.105 0.276 1.00 0.00 N ATOM 325 CA CYS A 21 0.322 4.765 0.213 1.00 0.00 C ATOM 326 C CYS A 21 -0.774 3.769 0.595 1.00 0.00 C ATOM 327 O CYS A 21 -1.628 4.069 1.427 1.00 0.00 O ATOM 328 CB CYS A 21 1.557 4.625 1.107 1.00 0.00 C ATOM 329 SG CYS A 21 3.130 5.145 0.330 1.00 0.00 S ATOM 0 H CYS A 21 -0.361 6.472 1.220 1.00 0.00 H new ATOM 0 HA CYS A 21 0.663 4.558 -0.801 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.402 5.214 2.011 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.648 3.584 1.417 1.00 0.00 H new ATOM 334 N TYR A 22 -0.714 2.602 -0.033 1.00 0.00 N ATOM 335 CA TYR A 22 -1.691 1.560 0.231 1.00 0.00 C ATOM 336 C TYR A 22 -1.010 0.201 0.406 1.00 0.00 C ATOM 337 O TYR A 22 -0.101 -0.143 -0.347 1.00 0.00 O ATOM 338 CB TYR A 22 -2.596 1.510 -1.002 1.00 0.00 C ATOM 339 CG TYR A 22 -2.056 0.633 -2.133 1.00 0.00 C ATOM 340 CD1 TYR A 22 -0.937 1.028 -2.840 1.00 0.00 C ATOM 341 CD2 TYR A 22 -2.687 -0.553 -2.449 1.00 0.00 C ATOM 342 CE1 TYR A 22 -0.428 0.203 -3.904 1.00 0.00 C ATOM 343 CE2 TYR A 22 -2.178 -1.378 -3.515 1.00 0.00 C ATOM 344 CZ TYR A 22 -1.074 -0.960 -4.189 1.00 0.00 C ATOM 345 OH TYR A 22 -0.594 -1.739 -5.196 1.00 0.00 O ATOM 0 H TYR A 22 -0.004 2.356 -0.723 1.00 0.00 H new ATOM 0 HA TYR A 22 -2.243 1.773 1.146 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -3.577 1.140 -0.705 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -2.738 2.523 -1.378 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -0.444 1.957 -2.594 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.562 -0.863 -1.897 1.00 0.00 H new ATOM 0 HE1 TYR A 22 0.447 0.500 -4.463 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.663 -2.308 -3.773 1.00 0.00 H new ATOM 0 HH TYR A 22 -1.154 -2.538 -5.287 1.00 0.00 H new ATOM 355 N LYS A 23 -1.477 -0.533 1.405 1.00 0.00 N ATOM 356 CA LYS A 23 -0.923 -1.848 1.688 1.00 0.00 C ATOM 357 C LYS A 23 -2.067 -2.836 1.930 1.00 0.00 C ATOM 358 O LYS A 23 -2.899 -2.623 2.809 1.00 0.00 O ATOM 359 CB LYS A 23 0.078 -1.770 2.842 1.00 0.00 C ATOM 360 CG LYS A 23 -0.438 -2.528 4.067 1.00 0.00 C ATOM 361 CD LYS A 23 0.482 -2.316 5.271 1.00 0.00 C ATOM 362 CE LYS A 23 -0.305 -2.377 6.581 1.00 0.00 C ATOM 363 NZ LYS A 23 0.046 -1.233 7.451 1.00 0.00 N ATOM 0 H LYS A 23 -2.231 -0.244 2.028 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.358 -2.217 0.832 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.034 -2.188 2.528 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.256 -0.727 3.104 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.445 -2.190 4.311 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.505 -3.592 3.839 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.262 -3.078 5.276 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.980 -1.350 5.187 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.374 -2.366 6.370 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.091 -3.313 7.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.623 -1.183 8.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.011 -1.359 7.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.003 -0.351 6.902 1.00 0.00 H new ATOM 377 N MET A 24 -2.068 -3.895 1.134 1.00 0.00 N ATOM 378 CA MET A 24 -3.095 -4.917 1.252 1.00 0.00 C ATOM 379 C MET A 24 -2.540 -6.179 1.915 1.00 0.00 C ATOM 380 O MET A 24 -1.527 -6.721 1.477 1.00 0.00 O ATOM 381 CB MET A 24 -3.630 -5.264 -0.139 1.00 0.00 C ATOM 382 CG MET A 24 -3.742 -4.013 -1.012 1.00 0.00 C ATOM 383 SD MET A 24 -4.549 -4.414 -2.553 1.00 0.00 S ATOM 384 CE MET A 24 -5.677 -3.036 -2.679 1.00 0.00 C ATOM 0 H MET A 24 -1.375 -4.068 0.406 1.00 0.00 H new ATOM 0 HA MET A 24 -3.900 -4.527 1.875 1.00 0.00 H new ATOM 0 HB2 MET A 24 -2.969 -5.987 -0.617 1.00 0.00 H new ATOM 0 HB3 MET A 24 -4.608 -5.737 -0.049 1.00 0.00 H new ATOM 0 HG2 MET A 24 -4.306 -3.242 -0.487 1.00 0.00 H new ATOM 0 HG3 MET A 24 -2.750 -3.605 -1.207 1.00 0.00 H new ATOM 0 HE1 MET A 24 -6.688 -3.407 -2.848 1.00 0.00 H new ATOM 0 HE2 MET A 24 -5.652 -2.459 -1.754 1.00 0.00 H new ATOM 0 HE3 MET A 24 -5.381 -2.399 -3.512 1.00 0.00 H new ATOM 394 N PHE A 25 -3.227 -6.608 2.963 1.00 0.00 N ATOM 395 CA PHE A 25 -2.816 -7.797 3.691 1.00 0.00 C ATOM 396 C PHE A 25 -3.860 -8.908 3.564 1.00 0.00 C ATOM 397 O PHE A 25 -5.056 -8.661 3.713 1.00 0.00 O ATOM 398 CB PHE A 25 -2.691 -7.398 5.163 1.00 0.00 C ATOM 399 CG PHE A 25 -1.408 -6.631 5.493 1.00 0.00 C ATOM 400 CD1 PHE A 25 -0.577 -6.234 4.493 1.00 0.00 C ATOM 401 CD2 PHE A 25 -1.101 -6.345 6.787 1.00 0.00 C ATOM 402 CE1 PHE A 25 0.612 -5.522 4.800 1.00 0.00 C ATOM 403 CE2 PHE A 25 0.089 -5.633 7.093 1.00 0.00 C ATOM 404 CZ PHE A 25 0.921 -5.236 6.093 1.00 0.00 C ATOM 0 H PHE A 25 -4.065 -6.154 3.326 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.875 -8.172 3.288 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -3.549 -6.785 5.437 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -2.733 -8.297 5.777 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.821 -6.460 3.466 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -1.762 -6.659 7.581 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.272 -5.207 4.005 1.00 0.00 H new ATOM 0 HE2 PHE A 25 0.333 -5.407 8.120 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.826 -4.694 6.326 1.00 0.00 H new ATOM 414 N MET A 26 -3.370 -10.108 3.289 1.00 0.00 N ATOM 415 CA MET A 26 -4.246 -11.257 3.140 1.00 0.00 C ATOM 416 C MET A 26 -4.761 -11.735 4.499 1.00 0.00 C ATOM 417 O MET A 26 -4.077 -11.591 5.511 1.00 0.00 O ATOM 418 CB MET A 26 -3.484 -12.394 2.453 1.00 0.00 C ATOM 419 CG MET A 26 -3.096 -12.009 1.025 1.00 0.00 C ATOM 420 SD MET A 26 -1.880 -13.154 0.394 1.00 0.00 S ATOM 421 CE MET A 26 -2.904 -14.119 -0.705 1.00 0.00 C ATOM 0 H MET A 26 -2.378 -10.309 3.166 1.00 0.00 H new ATOM 0 HA MET A 26 -5.102 -10.962 2.533 1.00 0.00 H new ATOM 0 HB2 MET A 26 -2.588 -12.634 3.025 1.00 0.00 H new ATOM 0 HB3 MET A 26 -4.101 -13.292 2.436 1.00 0.00 H new ATOM 0 HG2 MET A 26 -3.979 -12.014 0.386 1.00 0.00 H new ATOM 0 HG3 MET A 26 -2.696 -10.995 1.009 1.00 0.00 H new ATOM 0 HE1 MET A 26 -2.298 -14.887 -1.186 1.00 0.00 H new ATOM 0 HE2 MET A 26 -3.704 -14.592 -0.135 1.00 0.00 H new ATOM 0 HE3 MET A 26 -3.336 -13.468 -1.465 1.00 0.00 H new ATOM 431 N MET A 27 -5.962 -12.294 4.478 1.00 0.00 N ATOM 432 CA MET A 27 -6.576 -12.793 5.696 1.00 0.00 C ATOM 433 C MET A 27 -5.747 -13.926 6.303 1.00 0.00 C ATOM 434 O MET A 27 -5.713 -14.091 7.523 1.00 0.00 O ATOM 435 CB MET A 27 -7.986 -13.301 5.386 1.00 0.00 C ATOM 436 CG MET A 27 -9.006 -12.162 5.452 1.00 0.00 C ATOM 437 SD MET A 27 -9.662 -12.024 7.106 1.00 0.00 S ATOM 438 CE MET A 27 -9.929 -10.261 7.187 1.00 0.00 C ATOM 0 H MET A 27 -6.526 -12.412 3.636 1.00 0.00 H new ATOM 0 HA MET A 27 -6.625 -11.977 6.417 1.00 0.00 H new ATOM 0 HB2 MET A 27 -8.004 -13.753 4.394 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.260 -14.081 6.097 1.00 0.00 H new ATOM 0 HG2 MET A 27 -8.535 -11.224 5.160 1.00 0.00 H new ATOM 0 HG3 MET A 27 -9.815 -12.346 4.745 1.00 0.00 H new ATOM 0 HE1 MET A 27 -10.340 -10.000 8.162 1.00 0.00 H new ATOM 0 HE2 MET A 27 -8.981 -9.742 7.042 1.00 0.00 H new ATOM 0 HE3 MET A 27 -10.629 -9.963 6.407 1.00 0.00 H new ATOM 448 N SER A 28 -5.100 -14.679 5.426 1.00 0.00 N ATOM 449 CA SER A 28 -4.272 -15.792 5.861 1.00 0.00 C ATOM 450 C SER A 28 -3.014 -15.269 6.555 1.00 0.00 C ATOM 451 O SER A 28 -3.045 -14.940 7.740 1.00 0.00 O ATOM 452 CB SER A 28 -3.894 -16.690 4.681 1.00 0.00 C ATOM 453 OG SER A 28 -2.828 -17.577 5.007 1.00 0.00 O ATOM 0 H SER A 28 -5.132 -14.541 4.416 1.00 0.00 H new ATOM 0 HA SER A 28 -4.846 -16.390 6.569 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.765 -17.268 4.371 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.604 -16.071 3.832 1.00 0.00 H new ATOM 0 HG SER A 28 -2.076 -17.423 4.398 1.00 0.00 H new ATOM 459 N ASP A 29 -1.936 -15.208 5.787 1.00 0.00 N ATOM 460 CA ASP A 29 -0.668 -14.730 6.314 1.00 0.00 C ATOM 461 C ASP A 29 -0.723 -13.208 6.460 1.00 0.00 C ATOM 462 O ASP A 29 -0.233 -12.480 5.599 1.00 0.00 O ATOM 463 CB ASP A 29 0.485 -15.073 5.369 1.00 0.00 C ATOM 464 CG ASP A 29 1.849 -15.231 6.043 1.00 0.00 C ATOM 465 OD1 ASP A 29 2.002 -14.672 7.152 1.00 0.00 O ATOM 466 OD2 ASP A 29 2.708 -15.905 5.437 1.00 0.00 O ATOM 0 H ASP A 29 -1.914 -15.481 4.805 1.00 0.00 H new ATOM 0 HA ASP A 29 -0.500 -15.211 7.278 1.00 0.00 H new ATOM 0 HB2 ASP A 29 0.244 -16.000 4.848 1.00 0.00 H new ATOM 0 HB3 ASP A 29 0.559 -14.292 4.612 1.00 0.00 H new ATOM 471 N LEU A 30 -1.323 -12.772 7.559 1.00 0.00 N ATOM 472 CA LEU A 30 -1.447 -11.351 7.829 1.00 0.00 C ATOM 473 C LEU A 30 -0.094 -10.802 8.287 1.00 0.00 C ATOM 474 O LEU A 30 0.114 -9.590 8.306 1.00 0.00 O ATOM 475 CB LEU A 30 -2.584 -11.092 8.820 1.00 0.00 C ATOM 476 CG LEU A 30 -4.001 -11.315 8.289 1.00 0.00 C ATOM 477 CD1 LEU A 30 -4.950 -11.727 9.415 1.00 0.00 C ATOM 478 CD2 LEU A 30 -4.506 -10.083 7.536 1.00 0.00 C ATOM 0 H LEU A 30 -1.728 -13.379 8.272 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.718 -10.813 6.921 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.437 -11.736 9.687 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.507 -10.063 9.170 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.972 -12.138 7.575 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.951 -11.879 9.010 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.597 -12.654 9.868 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.980 -10.942 10.171 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.515 -10.269 7.169 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -4.516 -9.225 8.208 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.846 -9.876 6.693 1.00 0.00 H new ATOM 490 N THR A 31 0.789 -11.722 8.646 1.00 0.00 N ATOM 491 CA THR A 31 2.116 -11.345 9.104 1.00 0.00 C ATOM 492 C THR A 31 3.068 -11.198 7.915 1.00 0.00 C ATOM 493 O THR A 31 4.253 -10.922 8.095 1.00 0.00 O ATOM 494 CB THR A 31 2.577 -12.387 10.125 1.00 0.00 C ATOM 495 OG1 THR A 31 3.916 -12.006 10.429 1.00 0.00 O ATOM 496 CG2 THR A 31 2.716 -13.783 9.516 1.00 0.00 C ATOM 0 H THR A 31 0.612 -12.726 8.629 1.00 0.00 H new ATOM 0 HA THR A 31 2.104 -10.371 9.594 1.00 0.00 H new ATOM 0 HB THR A 31 1.869 -12.422 10.953 1.00 0.00 H new ATOM 0 HG1 THR A 31 4.388 -11.781 9.600 1.00 0.00 H new ATOM 0 HG21 THR A 31 3.046 -14.484 10.283 1.00 0.00 H new ATOM 0 HG22 THR A 31 1.753 -14.105 9.120 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.449 -13.757 8.710 1.00 0.00 H new ATOM 504 N ILE A 32 2.514 -11.387 6.726 1.00 0.00 N ATOM 505 CA ILE A 32 3.298 -11.279 5.508 1.00 0.00 C ATOM 506 C ILE A 32 2.431 -10.678 4.401 1.00 0.00 C ATOM 507 O ILE A 32 1.561 -11.353 3.854 1.00 0.00 O ATOM 508 CB ILE A 32 3.912 -12.632 5.144 1.00 0.00 C ATOM 509 CG1 ILE A 32 5.248 -12.840 5.860 1.00 0.00 C ATOM 510 CG2 ILE A 32 4.044 -12.783 3.627 1.00 0.00 C ATOM 511 CD1 ILE A 32 6.261 -11.771 5.450 1.00 0.00 C ATOM 0 H ILE A 32 1.530 -11.615 6.581 1.00 0.00 H new ATOM 0 HA ILE A 32 4.140 -10.603 5.655 1.00 0.00 H new ATOM 0 HB ILE A 32 3.238 -13.416 5.489 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.096 -12.807 6.939 1.00 0.00 H new ATOM 0 HG13 ILE A 32 5.641 -13.829 5.624 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.483 -13.753 3.395 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.058 -12.711 3.167 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.685 -11.992 3.237 1.00 0.00 H new ATOM 0 HD11 ILE A 32 7.202 -11.942 5.973 1.00 0.00 H new ATOM 0 HD12 ILE A 32 6.429 -11.823 4.374 1.00 0.00 H new ATOM 0 HD13 ILE A 32 5.875 -10.785 5.710 1.00 0.00 H new ATOM 523 N PRO A 33 2.700 -9.414 4.104 1.00 0.00 N ATOM 524 CA PRO A 33 1.932 -8.693 3.039 1.00 0.00 C ATOM 525 C PRO A 33 1.731 -9.351 1.630 1.00 0.00 C ATOM 526 O PRO A 33 2.419 -10.311 1.286 1.00 0.00 O ATOM 527 CB PRO A 33 2.671 -7.338 2.959 1.00 0.00 C ATOM 528 CG PRO A 33 3.341 -7.146 4.322 1.00 0.00 C ATOM 529 CD PRO A 33 3.736 -8.557 4.750 1.00 0.00 C ATOM 0 HA PRO A 33 0.882 -8.664 3.330 1.00 0.00 H new ATOM 0 HB2 PRO A 33 3.410 -7.342 2.158 1.00 0.00 H new ATOM 0 HB3 PRO A 33 1.976 -6.526 2.747 1.00 0.00 H new ATOM 0 HG2 PRO A 33 4.212 -6.494 4.249 1.00 0.00 H new ATOM 0 HG3 PRO A 33 2.660 -6.689 5.039 1.00 0.00 H new ATOM 0 HD2 PRO A 33 4.739 -8.814 4.411 1.00 0.00 H new ATOM 0 HD3 PRO A 33 3.729 -8.665 5.835 1.00 0.00 H new ATOM 537 N VAL A 34 0.789 -8.797 0.882 1.00 0.00 N ATOM 538 CA VAL A 34 0.493 -9.304 -0.447 1.00 0.00 C ATOM 539 C VAL A 34 0.684 -8.182 -1.470 1.00 0.00 C ATOM 540 O VAL A 34 1.172 -8.420 -2.574 1.00 0.00 O ATOM 541 CB VAL A 34 -0.912 -9.908 -0.476 1.00 0.00 C ATOM 542 CG1 VAL A 34 -1.942 -8.925 0.082 1.00 0.00 C ATOM 543 CG2 VAL A 34 -1.289 -10.352 -1.891 1.00 0.00 C ATOM 0 H VAL A 34 0.220 -8.001 1.171 1.00 0.00 H new ATOM 0 HA VAL A 34 1.182 -10.106 -0.712 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.910 -10.791 0.163 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -2.933 -9.379 0.050 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.689 -8.679 1.113 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.940 -8.016 -0.519 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.292 -10.778 -1.884 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.265 -9.492 -2.561 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.579 -11.103 -2.238 1.00 0.00 H new ATOM 553 N LYS A 35 0.287 -6.983 -1.067 1.00 0.00 N ATOM 554 CA LYS A 35 0.407 -5.825 -1.935 1.00 0.00 C ATOM 555 C LYS A 35 0.937 -4.639 -1.126 1.00 0.00 C ATOM 556 O LYS A 35 0.461 -4.375 -0.022 1.00 0.00 O ATOM 557 CB LYS A 35 -0.920 -5.543 -2.641 1.00 0.00 C ATOM 558 CG LYS A 35 -1.532 -6.833 -3.193 1.00 0.00 C ATOM 559 CD LYS A 35 -2.182 -6.591 -4.556 1.00 0.00 C ATOM 560 CE LYS A 35 -3.598 -7.171 -4.599 1.00 0.00 C ATOM 561 NZ LYS A 35 -4.107 -7.193 -5.988 1.00 0.00 N ATOM 0 H LYS A 35 -0.118 -6.789 -0.151 1.00 0.00 H new ATOM 0 HA LYS A 35 1.128 -6.018 -2.729 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -1.615 -5.076 -1.943 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.760 -4.835 -3.454 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.759 -7.596 -3.285 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.276 -7.215 -2.494 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -2.217 -5.521 -4.761 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -1.575 -7.046 -5.338 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.596 -8.181 -4.190 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.261 -6.575 -3.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -5.068 -7.589 -5.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.127 -6.224 -6.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -3.483 -7.781 -6.577 1.00 0.00 H new ATOM 575 N ARG A 36 1.913 -3.956 -1.705 1.00 0.00 N ATOM 576 CA ARG A 36 2.513 -2.805 -1.050 1.00 0.00 C ATOM 577 C ARG A 36 3.025 -1.810 -2.093 1.00 0.00 C ATOM 578 O ARG A 36 4.017 -2.074 -2.773 1.00 0.00 O ATOM 579 CB ARG A 36 3.671 -3.227 -0.145 1.00 0.00 C ATOM 580 CG ARG A 36 3.162 -3.644 1.238 1.00 0.00 C ATOM 581 CD ARG A 36 3.984 -2.983 2.345 1.00 0.00 C ATOM 582 NE ARG A 36 4.760 -4.007 3.080 1.00 0.00 N ATOM 583 CZ ARG A 36 5.290 -3.820 4.296 1.00 0.00 C ATOM 584 NH1 ARG A 36 5.131 -2.644 4.922 1.00 0.00 N ATOM 585 NH2 ARG A 36 5.979 -4.805 4.887 1.00 0.00 N ATOM 0 H ARG A 36 2.304 -4.177 -2.621 1.00 0.00 H new ATOM 0 HA ARG A 36 1.744 -2.333 -0.438 1.00 0.00 H new ATOM 0 HB2 ARG A 36 4.212 -4.055 -0.603 1.00 0.00 H new ATOM 0 HB3 ARG A 36 4.377 -2.403 -0.043 1.00 0.00 H new ATOM 0 HG2 ARG A 36 2.113 -3.366 1.343 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.216 -4.728 1.338 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.659 -2.243 1.915 1.00 0.00 H new ATOM 0 HD3 ARG A 36 3.324 -2.453 3.032 1.00 0.00 H new ATOM 0 HE ARG A 36 4.900 -4.913 2.632 1.00 0.00 H new ATOM 0 HH11 ARG A 36 4.607 -1.893 4.472 1.00 0.00 H new ATOM 0 HH12 ARG A 36 5.534 -2.501 5.848 1.00 0.00 H new ATOM 0 HH21 ARG A 36 6.101 -5.699 4.411 1.00 0.00 H new ATOM 0 HH22 ARG A 36 6.382 -4.661 5.813 1.00 0.00 H new ATOM 599 N GLY A 37 2.328 -0.687 -2.186 1.00 0.00 N ATOM 600 CA GLY A 37 2.701 0.348 -3.134 1.00 0.00 C ATOM 601 C GLY A 37 2.050 1.684 -2.771 1.00 0.00 C ATOM 602 O GLY A 37 1.968 2.041 -1.597 1.00 0.00 O ATOM 0 H GLY A 37 1.507 -0.472 -1.620 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.785 0.460 -3.148 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.398 0.053 -4.138 1.00 0.00 H new ATOM 606 N CYS A 38 1.602 2.388 -3.802 1.00 0.00 N ATOM 607 CA CYS A 38 0.961 3.677 -3.606 1.00 0.00 C ATOM 608 C CYS A 38 -0.360 3.678 -4.377 1.00 0.00 C ATOM 609 O CYS A 38 -0.569 2.845 -5.258 1.00 0.00 O ATOM 610 CB CYS A 38 1.871 4.832 -4.030 1.00 0.00 C ATOM 611 SG CYS A 38 3.554 4.786 -3.314 1.00 0.00 S ATOM 0 H CYS A 38 1.671 2.089 -4.775 1.00 0.00 H new ATOM 0 HA CYS A 38 0.762 3.830 -2.545 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.954 4.831 -5.117 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.397 5.772 -3.748 1.00 0.00 H new ATOM 616 N ILE A 39 -1.216 4.623 -4.018 1.00 0.00 N ATOM 617 CA ILE A 39 -2.512 4.744 -4.665 1.00 0.00 C ATOM 618 C ILE A 39 -2.969 6.203 -4.615 1.00 0.00 C ATOM 619 O ILE A 39 -2.394 7.011 -3.889 1.00 0.00 O ATOM 620 CB ILE A 39 -3.512 3.764 -4.048 1.00 0.00 C ATOM 621 CG1 ILE A 39 -4.613 3.401 -5.047 1.00 0.00 C ATOM 622 CG2 ILE A 39 -4.085 4.317 -2.741 1.00 0.00 C ATOM 623 CD1 ILE A 39 -4.739 1.884 -5.198 1.00 0.00 C ATOM 0 H ILE A 39 -1.038 5.312 -3.287 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.439 4.469 -5.717 1.00 0.00 H new ATOM 0 HB ILE A 39 -2.982 2.843 -3.805 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -5.564 3.817 -4.713 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -4.392 3.849 -6.016 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.793 3.602 -2.323 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -3.275 4.484 -2.031 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -4.595 5.260 -2.938 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.528 1.654 -5.914 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -3.794 1.474 -5.556 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.984 1.441 -4.233 1.00 0.00 H new ATOM 635 N ASP A 40 -3.998 6.495 -5.396 1.00 0.00 N ATOM 636 CA ASP A 40 -4.538 7.842 -5.450 1.00 0.00 C ATOM 637 C ASP A 40 -5.708 7.958 -4.470 1.00 0.00 C ATOM 638 O ASP A 40 -5.880 8.989 -3.823 1.00 0.00 O ATOM 639 CB ASP A 40 -5.060 8.171 -6.850 1.00 0.00 C ATOM 640 CG ASP A 40 -4.911 7.047 -7.876 1.00 0.00 C ATOM 641 OD1 ASP A 40 -5.328 5.916 -7.544 1.00 0.00 O ATOM 642 OD2 ASP A 40 -4.384 7.343 -8.971 1.00 0.00 O ATOM 0 H ASP A 40 -4.472 5.821 -5.997 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.738 8.536 -5.191 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -6.114 8.437 -6.775 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -4.535 9.052 -7.219 1.00 0.00 H new ATOM 647 N VAL A 41 -6.481 6.884 -4.393 1.00 0.00 N ATOM 648 CA VAL A 41 -7.630 6.852 -3.504 1.00 0.00 C ATOM 649 C VAL A 41 -7.530 5.628 -2.593 1.00 0.00 C ATOM 650 O VAL A 41 -7.272 4.520 -3.062 1.00 0.00 O ATOM 651 CB VAL A 41 -8.924 6.887 -4.319 1.00 0.00 C ATOM 652 CG1 VAL A 41 -10.014 7.672 -3.585 1.00 0.00 C ATOM 653 CG2 VAL A 41 -8.678 7.464 -5.715 1.00 0.00 C ATOM 0 H VAL A 41 -6.334 6.030 -4.931 1.00 0.00 H new ATOM 0 HA VAL A 41 -7.642 7.734 -2.863 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.273 5.861 -4.438 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -10.923 7.681 -4.186 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -10.219 7.199 -2.625 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -9.677 8.696 -3.421 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -9.614 7.478 -6.273 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -8.294 8.480 -5.626 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -7.951 6.846 -6.241 1.00 0.00 H new ATOM 663 N CYS A 42 -7.739 5.867 -1.306 1.00 0.00 N ATOM 664 CA CYS A 42 -7.675 4.797 -0.325 1.00 0.00 C ATOM 665 C CYS A 42 -8.800 3.804 -0.624 1.00 0.00 C ATOM 666 O CYS A 42 -9.971 4.098 -0.386 1.00 0.00 O ATOM 667 CB CYS A 42 -7.753 5.336 1.105 1.00 0.00 C ATOM 668 SG CYS A 42 -8.094 4.072 2.383 1.00 0.00 S ATOM 0 H CYS A 42 -7.953 6.787 -0.920 1.00 0.00 H new ATOM 0 HA CYS A 42 -6.714 4.288 -0.399 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -6.811 5.830 1.344 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.532 6.097 1.150 1.00 0.00 H new ATOM 673 N PRO A 43 -8.406 2.650 -1.141 1.00 0.00 N ATOM 674 CA PRO A 43 -9.397 1.580 -1.484 1.00 0.00 C ATOM 675 C PRO A 43 -10.237 0.893 -0.354 1.00 0.00 C ATOM 676 O PRO A 43 -9.813 0.851 0.801 1.00 0.00 O ATOM 677 CB PRO A 43 -8.533 0.573 -2.276 1.00 0.00 C ATOM 678 CG PRO A 43 -7.243 1.315 -2.630 1.00 0.00 C ATOM 679 CD PRO A 43 -7.015 2.259 -1.451 1.00 0.00 C ATOM 0 HA PRO A 43 -10.230 2.038 -2.017 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.322 -0.315 -1.679 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -9.050 0.237 -3.175 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -6.408 0.625 -2.754 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -7.344 1.865 -3.566 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.528 1.763 -0.612 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -6.395 3.114 -1.719 1.00 0.00 H new ATOM 687 N LYS A 44 -11.396 0.386 -0.746 1.00 0.00 N ATOM 688 CA LYS A 44 -12.278 -0.281 0.195 1.00 0.00 C ATOM 689 C LYS A 44 -11.725 -1.672 0.510 1.00 0.00 C ATOM 690 O LYS A 44 -11.314 -2.399 -0.393 1.00 0.00 O ATOM 691 CB LYS A 44 -13.714 -0.295 -0.333 1.00 0.00 C ATOM 692 CG LYS A 44 -14.134 1.094 -0.817 1.00 0.00 C ATOM 693 CD LYS A 44 -15.633 1.138 -1.123 1.00 0.00 C ATOM 694 CE LYS A 44 -15.965 2.291 -2.072 1.00 0.00 C ATOM 695 NZ LYS A 44 -17.414 2.593 -2.034 1.00 0.00 N ATOM 0 H LYS A 44 -11.745 0.424 -1.704 1.00 0.00 H new ATOM 0 HA LYS A 44 -12.314 0.268 1.136 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -13.797 -1.010 -1.152 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -14.391 -0.630 0.453 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -13.893 1.836 -0.056 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -13.569 1.358 -1.711 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -15.945 0.194 -1.569 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -16.194 1.253 -0.195 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -15.395 3.177 -1.791 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -15.668 2.031 -3.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -17.622 3.378 -2.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -17.952 1.751 -2.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -17.687 2.862 -1.067 1.00 0.00 H new ATOM 709 N ASN A 45 -11.732 -2.001 1.794 1.00 0.00 N ATOM 710 CA ASN A 45 -11.235 -3.291 2.239 1.00 0.00 C ATOM 711 C ASN A 45 -12.329 -4.345 2.054 1.00 0.00 C ATOM 712 O ASN A 45 -13.500 -4.006 1.889 1.00 0.00 O ATOM 713 CB ASN A 45 -10.859 -3.256 3.722 1.00 0.00 C ATOM 714 CG ASN A 45 -10.113 -1.966 4.067 1.00 0.00 C ATOM 715 OD1 ASN A 45 -9.196 -1.546 3.381 1.00 0.00 O ATOM 716 ND2 ASN A 45 -10.557 -1.363 5.167 1.00 0.00 N ATOM 0 H ASN A 45 -12.074 -1.396 2.540 1.00 0.00 H new ATOM 0 HA ASN A 45 -10.351 -3.533 1.649 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -11.759 -3.334 4.331 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -10.235 -4.117 3.963 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.125 -0.494 5.482 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -11.329 -1.769 5.695 1.00 0.00 H new ATOM 723 N SER A 46 -11.908 -5.601 2.087 1.00 0.00 N ATOM 724 CA SER A 46 -12.838 -6.706 1.924 1.00 0.00 C ATOM 725 C SER A 46 -12.650 -7.718 3.057 1.00 0.00 C ATOM 726 O SER A 46 -11.807 -7.526 3.931 1.00 0.00 O ATOM 727 CB SER A 46 -12.651 -7.388 0.567 1.00 0.00 C ATOM 728 OG SER A 46 -11.333 -7.904 0.406 1.00 0.00 O ATOM 0 H SER A 46 -10.936 -5.878 2.224 1.00 0.00 H new ATOM 0 HA SER A 46 -13.852 -6.309 1.964 1.00 0.00 H new ATOM 0 HB2 SER A 46 -13.373 -8.199 0.466 1.00 0.00 H new ATOM 0 HB3 SER A 46 -12.861 -6.674 -0.229 1.00 0.00 H new ATOM 0 HG SER A 46 -10.702 -7.355 0.917 1.00 0.00 H new ATOM 734 N LEU A 47 -13.450 -8.773 3.003 1.00 0.00 N ATOM 735 CA LEU A 47 -13.383 -9.815 4.014 1.00 0.00 C ATOM 736 C LEU A 47 -12.288 -10.815 3.635 1.00 0.00 C ATOM 737 O LEU A 47 -12.114 -11.832 4.306 1.00 0.00 O ATOM 738 CB LEU A 47 -14.758 -10.455 4.215 1.00 0.00 C ATOM 739 CG LEU A 47 -15.832 -9.557 4.832 1.00 0.00 C ATOM 740 CD1 LEU A 47 -17.228 -10.148 4.625 1.00 0.00 C ATOM 741 CD2 LEU A 47 -15.537 -9.287 6.310 1.00 0.00 C ATOM 0 H LEU A 47 -14.148 -8.929 2.275 1.00 0.00 H new ATOM 0 HA LEU A 47 -13.110 -9.393 4.981 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -15.118 -10.806 3.248 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -14.639 -11.333 4.849 1.00 0.00 H new ATOM 0 HG LEU A 47 -15.811 -8.596 4.318 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -17.972 -9.490 5.073 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -17.427 -10.247 3.558 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -17.281 -11.129 5.096 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -16.315 -8.646 6.725 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -15.515 -10.231 6.855 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -14.571 -8.791 6.404 1.00 0.00 H new ATOM 753 N LEU A 48 -11.580 -10.492 2.564 1.00 0.00 N ATOM 754 CA LEU A 48 -10.508 -11.350 2.090 1.00 0.00 C ATOM 755 C LEU A 48 -9.162 -10.674 2.359 1.00 0.00 C ATOM 756 O LEU A 48 -8.278 -11.266 2.976 1.00 0.00 O ATOM 757 CB LEU A 48 -10.726 -11.719 0.621 1.00 0.00 C ATOM 758 CG LEU A 48 -12.088 -12.325 0.277 1.00 0.00 C ATOM 759 CD1 LEU A 48 -12.520 -11.937 -1.139 1.00 0.00 C ATOM 760 CD2 LEU A 48 -12.081 -13.841 0.480 1.00 0.00 C ATOM 0 H LEU A 48 -11.727 -9.648 2.011 1.00 0.00 H new ATOM 0 HA LEU A 48 -10.507 -12.293 2.636 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -10.586 -10.822 0.017 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -9.951 -12.426 0.326 1.00 0.00 H new ATOM 0 HG LEU A 48 -12.828 -11.912 0.963 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -13.491 -12.381 -1.358 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -12.592 -10.852 -1.213 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -11.785 -12.301 -1.856 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -13.061 -14.246 0.228 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -11.326 -14.291 -0.165 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -11.851 -14.068 1.521 1.00 0.00 H new ATOM 772 N VAL A 49 -9.049 -9.441 1.886 1.00 0.00 N ATOM 773 CA VAL A 49 -7.826 -8.678 2.068 1.00 0.00 C ATOM 774 C VAL A 49 -8.173 -7.292 2.616 1.00 0.00 C ATOM 775 O VAL A 49 -9.167 -6.691 2.212 1.00 0.00 O ATOM 776 CB VAL A 49 -7.043 -8.623 0.755 1.00 0.00 C ATOM 777 CG1 VAL A 49 -7.970 -8.326 -0.425 1.00 0.00 C ATOM 778 CG2 VAL A 49 -5.911 -7.597 0.835 1.00 0.00 C ATOM 0 H VAL A 49 -9.785 -8.952 1.377 1.00 0.00 H new ATOM 0 HA VAL A 49 -7.177 -9.163 2.797 1.00 0.00 H new ATOM 0 HB VAL A 49 -6.596 -9.603 0.590 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -7.388 -8.292 -1.346 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -8.724 -9.109 -0.501 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -8.459 -7.364 -0.270 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -5.370 -7.578 -0.111 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -6.328 -6.610 1.035 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -5.227 -7.871 1.638 1.00 0.00 H new ATOM 788 N LYS A 50 -7.333 -6.824 3.528 1.00 0.00 N ATOM 789 CA LYS A 50 -7.538 -5.520 4.136 1.00 0.00 C ATOM 790 C LYS A 50 -6.518 -4.531 3.567 1.00 0.00 C ATOM 791 O LYS A 50 -5.325 -4.828 3.513 1.00 0.00 O ATOM 792 CB LYS A 50 -7.505 -5.629 5.661 1.00 0.00 C ATOM 793 CG LYS A 50 -8.007 -4.340 6.314 1.00 0.00 C ATOM 794 CD LYS A 50 -9.430 -4.514 6.848 1.00 0.00 C ATOM 795 CE LYS A 50 -9.417 -4.895 8.330 1.00 0.00 C ATOM 796 NZ LYS A 50 -10.506 -5.851 8.628 1.00 0.00 N ATOM 0 H LYS A 50 -6.509 -7.325 3.861 1.00 0.00 H new ATOM 0 HA LYS A 50 -8.527 -5.135 3.889 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -8.122 -6.468 5.983 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -6.487 -5.836 5.992 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -7.341 -4.058 7.129 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -7.984 -3.527 5.588 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -9.989 -3.588 6.712 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -9.945 -5.285 6.275 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -8.455 -5.338 8.589 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -9.532 -4.001 8.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -10.483 -6.099 9.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -11.422 -5.416 8.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -10.379 -6.711 8.057 1.00 0.00 H new ATOM 810 N TYR A 51 -7.023 -3.378 3.159 1.00 0.00 N ATOM 811 CA TYR A 51 -6.171 -2.344 2.596 1.00 0.00 C ATOM 812 C TYR A 51 -5.950 -1.210 3.600 1.00 0.00 C ATOM 813 O TYR A 51 -6.905 -0.584 4.056 1.00 0.00 O ATOM 814 CB TYR A 51 -6.921 -1.794 1.381 1.00 0.00 C ATOM 815 CG TYR A 51 -7.389 -2.869 0.400 1.00 0.00 C ATOM 816 CD1 TYR A 51 -6.605 -3.983 0.170 1.00 0.00 C ATOM 817 CD2 TYR A 51 -8.594 -2.728 -0.257 1.00 0.00 C ATOM 818 CE1 TYR A 51 -7.046 -4.995 -0.754 1.00 0.00 C ATOM 819 CE2 TYR A 51 -9.035 -3.741 -1.181 1.00 0.00 C ATOM 820 CZ TYR A 51 -8.239 -4.824 -1.384 1.00 0.00 C ATOM 821 OH TYR A 51 -8.654 -5.780 -2.257 1.00 0.00 O ATOM 0 H TYR A 51 -8.013 -3.136 3.207 1.00 0.00 H new ATOM 0 HA TYR A 51 -5.194 -2.751 2.335 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -7.787 -1.230 1.726 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -6.274 -1.093 0.854 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -5.661 -4.095 0.683 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -9.207 -1.857 -0.078 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -6.443 -5.871 -0.943 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -9.977 -3.642 -1.701 1.00 0.00 H new ATOM 0 HH TYR A 51 -9.523 -5.526 -2.631 1.00 0.00 H new ATOM 831 N VAL A 52 -4.683 -0.981 3.915 1.00 0.00 N ATOM 832 CA VAL A 52 -4.323 0.066 4.856 1.00 0.00 C ATOM 833 C VAL A 52 -3.691 1.233 4.097 1.00 0.00 C ATOM 834 O VAL A 52 -2.626 1.087 3.501 1.00 0.00 O ATOM 835 CB VAL A 52 -3.413 -0.501 5.947 1.00 0.00 C ATOM 836 CG1 VAL A 52 -2.541 0.598 6.559 1.00 0.00 C ATOM 837 CG2 VAL A 52 -4.228 -1.218 7.024 1.00 0.00 C ATOM 0 H VAL A 52 -3.893 -1.503 3.535 1.00 0.00 H new ATOM 0 HA VAL A 52 -5.211 0.449 5.359 1.00 0.00 H new ATOM 0 HB VAL A 52 -2.753 -1.234 5.484 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.904 0.169 7.332 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.920 1.044 5.782 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.178 1.365 6.999 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -3.556 -1.611 7.787 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -4.925 -0.515 7.481 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -4.785 -2.039 6.573 1.00 0.00 H new ATOM 847 N CYS A 53 -4.376 2.368 4.142 1.00 0.00 N ATOM 848 CA CYS A 53 -3.894 3.560 3.465 1.00 0.00 C ATOM 849 C CYS A 53 -3.096 4.393 4.469 1.00 0.00 C ATOM 850 O CYS A 53 -3.422 4.422 5.656 1.00 0.00 O ATOM 851 CB CYS A 53 -5.042 4.360 2.844 1.00 0.00 C ATOM 852 SG CYS A 53 -6.270 3.358 1.930 1.00 0.00 S ATOM 0 H CYS A 53 -5.260 2.486 4.637 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.247 3.274 2.636 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.556 4.905 3.636 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -4.623 5.103 2.165 1.00 0.00 H new ATOM 857 N CYS A 54 -2.064 5.049 3.958 1.00 0.00 N ATOM 858 CA CYS A 54 -1.216 5.880 4.795 1.00 0.00 C ATOM 859 C CYS A 54 -0.716 7.056 3.954 1.00 0.00 C ATOM 860 O CYS A 54 -0.822 7.038 2.729 1.00 0.00 O ATOM 861 CB CYS A 54 -0.061 5.079 5.402 1.00 0.00 C ATOM 862 SG CYS A 54 0.779 3.945 4.238 1.00 0.00 S ATOM 0 H CYS A 54 -1.796 5.022 2.974 1.00 0.00 H new ATOM 0 HA CYS A 54 -1.792 6.258 5.640 1.00 0.00 H new ATOM 0 HB2 CYS A 54 0.675 5.776 5.803 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -0.442 4.498 6.242 1.00 0.00 H new ATOM 867 N ASN A 55 -0.182 8.052 4.647 1.00 0.00 N ATOM 868 CA ASN A 55 0.335 9.235 3.980 1.00 0.00 C ATOM 869 C ASN A 55 1.755 9.516 4.476 1.00 0.00 C ATOM 870 O ASN A 55 2.347 10.537 4.129 1.00 0.00 O ATOM 871 CB ASN A 55 -0.525 10.461 4.288 1.00 0.00 C ATOM 872 CG ASN A 55 -1.137 10.364 5.687 1.00 0.00 C ATOM 873 OD1 ASN A 55 -0.240 10.276 6.665 1.00 0.00 O flip ATOM 874 ND2 ASN A 55 -2.345 10.369 5.866 1.00 0.00 N flip ATOM 0 H ASN A 55 -0.096 8.064 5.663 1.00 0.00 H new ATOM 0 HA ASN A 55 0.324 9.048 2.906 1.00 0.00 H new ATOM 0 HB2 ASN A 55 0.082 11.363 4.215 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -1.318 10.549 3.546 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -2.978 10.439 5.070 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -2.721 10.303 6.812 1.00 0.00 H new ATOM 881 N THR A 56 2.260 8.592 5.281 1.00 0.00 N ATOM 882 CA THR A 56 3.599 8.727 5.828 1.00 0.00 C ATOM 883 C THR A 56 4.608 7.972 4.962 1.00 0.00 C ATOM 884 O THR A 56 4.229 7.116 4.163 1.00 0.00 O ATOM 885 CB THR A 56 3.566 8.249 7.280 1.00 0.00 C ATOM 886 OG1 THR A 56 2.857 7.014 7.224 1.00 0.00 O ATOM 887 CG2 THR A 56 2.695 9.138 8.171 1.00 0.00 C ATOM 0 H THR A 56 1.766 7.747 5.567 1.00 0.00 H new ATOM 0 HA THR A 56 3.927 9.767 5.820 1.00 0.00 H new ATOM 0 HB THR A 56 4.581 8.223 7.675 1.00 0.00 H new ATOM 0 HG1 THR A 56 2.791 6.634 8.125 1.00 0.00 H new ATOM 0 HG21 THR A 56 2.707 8.754 9.191 1.00 0.00 H new ATOM 0 HG22 THR A 56 3.085 10.156 8.162 1.00 0.00 H new ATOM 0 HG23 THR A 56 1.672 9.139 7.795 1.00 0.00 H new ATOM 895 N ASP A 57 5.874 8.315 5.150 1.00 0.00 N ATOM 896 CA ASP A 57 6.942 7.679 4.396 1.00 0.00 C ATOM 897 C ASP A 57 7.217 6.291 4.980 1.00 0.00 C ATOM 898 O ASP A 57 6.935 6.041 6.151 1.00 0.00 O ATOM 899 CB ASP A 57 8.235 8.492 4.478 1.00 0.00 C ATOM 900 CG ASP A 57 8.040 10.004 4.603 1.00 0.00 C ATOM 901 OD1 ASP A 57 7.911 10.650 3.540 1.00 0.00 O ATOM 902 OD2 ASP A 57 8.025 10.482 5.758 1.00 0.00 O ATOM 0 H ASP A 57 6.184 9.025 5.813 1.00 0.00 H new ATOM 0 HA ASP A 57 6.625 7.611 3.355 1.00 0.00 H new ATOM 0 HB2 ASP A 57 8.812 8.143 5.334 1.00 0.00 H new ATOM 0 HB3 ASP A 57 8.831 8.290 3.588 1.00 0.00 H new ATOM 907 N ARG A 58 7.764 5.428 4.138 1.00 0.00 N ATOM 908 CA ARG A 58 8.081 4.073 4.556 1.00 0.00 C ATOM 909 C ARG A 58 6.992 3.536 5.486 1.00 0.00 C ATOM 910 O ARG A 58 7.289 2.874 6.479 1.00 0.00 O ATOM 911 CB ARG A 58 9.429 4.020 5.277 1.00 0.00 C ATOM 912 CG ARG A 58 10.575 4.369 4.324 1.00 0.00 C ATOM 913 CD ARG A 58 11.897 4.502 5.082 1.00 0.00 C ATOM 914 NE ARG A 58 12.186 5.929 5.351 1.00 0.00 N ATOM 915 CZ ARG A 58 12.982 6.361 6.338 1.00 0.00 C ATOM 916 NH1 ARG A 58 13.574 5.481 7.157 1.00 0.00 N ATOM 917 NH2 ARG A 58 13.186 7.675 6.507 1.00 0.00 N ATOM 0 H ARG A 58 7.996 5.640 3.168 1.00 0.00 H new ATOM 0 HA ARG A 58 8.136 3.454 3.660 1.00 0.00 H new ATOM 0 HB2 ARG A 58 9.424 4.716 6.116 1.00 0.00 H new ATOM 0 HB3 ARG A 58 9.586 3.024 5.690 1.00 0.00 H new ATOM 0 HG2 ARG A 58 10.666 3.597 3.560 1.00 0.00 H new ATOM 0 HG3 ARG A 58 10.352 5.303 3.808 1.00 0.00 H new ATOM 0 HD2 ARG A 58 11.845 3.950 6.020 1.00 0.00 H new ATOM 0 HD3 ARG A 58 12.706 4.062 4.498 1.00 0.00 H new ATOM 0 HE ARG A 58 11.752 6.627 4.747 1.00 0.00 H new ATOM 0 HH11 ARG A 58 13.419 4.481 7.029 1.00 0.00 H new ATOM 0 HH12 ARG A 58 14.180 5.811 7.908 1.00 0.00 H new ATOM 0 HH21 ARG A 58 12.735 8.345 5.884 1.00 0.00 H new ATOM 0 HH22 ARG A 58 13.792 8.005 7.258 1.00 0.00 H new ATOM 931 N CYS A 59 5.752 3.843 5.133 1.00 0.00 N ATOM 932 CA CYS A 59 4.617 3.399 5.924 1.00 0.00 C ATOM 933 C CYS A 59 4.251 1.979 5.486 1.00 0.00 C ATOM 934 O CYS A 59 4.071 1.096 6.322 1.00 0.00 O ATOM 935 CB CYS A 59 3.431 4.358 5.798 1.00 0.00 C ATOM 936 SG CYS A 59 2.699 4.459 4.124 1.00 0.00 S ATOM 0 H CYS A 59 5.509 4.394 4.310 1.00 0.00 H new ATOM 0 HA CYS A 59 4.886 3.394 6.980 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.656 4.049 6.500 1.00 0.00 H new ATOM 0 HB3 CYS A 59 3.754 5.355 6.098 1.00 0.00 H new ATOM 941 N ASN A 60 4.153 1.805 4.176 1.00 0.00 N ATOM 942 CA ASN A 60 3.813 0.508 3.618 1.00 0.00 C ATOM 943 C ASN A 60 5.069 -0.132 3.023 1.00 0.00 C ATOM 944 O ASN A 60 5.778 0.496 2.237 1.00 0.00 O ATOM 945 CB ASN A 60 2.777 0.644 2.500 1.00 0.00 C ATOM 946 CG ASN A 60 3.418 1.185 1.221 1.00 0.00 C ATOM 947 OD1 ASN A 60 3.378 2.369 0.928 1.00 0.00 O ATOM 948 ND2 ASN A 60 4.011 0.255 0.478 1.00 0.00 N ATOM 0 H ASN A 60 4.303 2.541 3.486 1.00 0.00 H new ATOM 0 HA ASN A 60 3.401 -0.106 4.419 1.00 0.00 H new ATOM 0 HB2 ASN A 60 2.322 -0.326 2.301 1.00 0.00 H new ATOM 0 HB3 ASN A 60 1.977 1.311 2.820 1.00 0.00 H new ATOM 0 HD21 ASN A 60 4.469 0.516 -0.395 1.00 0.00 H new ATOM 0 HD22 ASN A 60 4.008 -0.719 0.782 1.00 0.00 H new