USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 245 hydrogens (14 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 NoAdj-H: A 7 CSU H2 : A 7 CSU N : A 6 THR C :(H bumps) USER MOD Set 1.1: A 18 LYS NZ :NH3+ 173:sc= 1.24 (180deg=0) USER MOD Set 1.2: A 22 TYR OH : rot 180:sc= 1.04 USER MOD Set 2.1: A 3 ASN : amide:sc= 1.01 K(o=3,f=3.5) USER MOD Set 2.2: A 5 SER OG : rot 180:sc= 0.997 USER MOD Set 2.3: A 6 THR OG1 : rot 180:sc= 0.958 USER MOD Single : A 1 CSU OD2 : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 CSU OD2 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 HIS : no HE2:sc= 0.406 K(o=0.41,f=-3.5!) USER MOD Single : A 20 GLN : amide:sc= -0.275 X(o=-0.27,f=-0.045) USER MOD Single : A 21 THR OG1 : rot -28:sc= 0.48 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.324 USER MOD Single : A 26 ASN : amide:sc= 0.138 K(o=0.14,f=-5.4!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0816 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 94:sc= 0.373 USER MOD ----------------------------------------------------------------- HETATM 1 N CSU A 1 -13.042 -7.196 -10.217 1.00 1.00 N HETATM 2 CA CSU A 1 -12.794 -7.995 -9.022 1.00 1.00 C HETATM 3 CB CSU A 1 -11.756 -7.308 -8.126 1.00 1.00 C HETATM 4 SG CSU A 1 -10.128 -7.386 -8.907 1.00 1.00 S HETATM 5 S CSU A 1 -9.088 -6.399 -7.467 1.00 1.00 S HETATM 6 C CSU A 1 -14.099 -8.201 -8.260 1.00 1.00 C HETATM 7 O CSU A 1 -14.492 -9.331 -7.976 1.00 1.00 O HETATM 8 OD1 CSU A 1 -9.492 -5.005 -7.449 1.00 1.00 O HETATM 9 OD2 CSU A 1 -9.085 -7.195 -6.256 1.00 1.00 O HETATM 10 OD3 CSU A 1 -7.707 -6.483 -8.057 1.00 1.00 O HETATM 0 HD2 CSU A 1 -8.584 -6.725 -5.557 1.00 1.00 H new HETATM 0 HB3 CSU A 1 -12.039 -6.269 -7.956 1.00 1.00 H new HETATM 0 HB2 CSU A 1 -11.725 -7.793 -7.151 1.00 1.00 H new HETATM 0 HA CSU A 1 -12.400 -8.966 -9.321 1.00 1.00 H new HETATM 0 H2 CSU A 1 -13.711 -7.519 -10.916 1.00 1.00 H new HETATM 0 H CSU A 1 -12.547 -6.315 -10.353 1.00 1.00 H new ATOM 18 N SER A 2 -14.771 -7.085 -7.954 1.00 1.00 N ATOM 19 CA SER A 2 -15.965 -7.034 -7.116 1.00 1.00 C ATOM 20 C SER A 2 -15.677 -7.478 -5.676 1.00 1.00 C ATOM 21 O SER A 2 -14.574 -7.915 -5.363 1.00 1.00 O ATOM 22 CB SER A 2 -17.108 -7.840 -7.752 1.00 1.00 C ATOM 23 OG SER A 2 -17.288 -7.437 -9.094 1.00 1.00 O ATOM 0 H SER A 2 -14.487 -6.167 -8.295 1.00 1.00 H new ATOM 0 HA SER A 2 -16.286 -5.994 -7.055 1.00 1.00 H new ATOM 0 HB2 SER A 2 -16.881 -8.905 -7.710 1.00 1.00 H new ATOM 0 HB3 SER A 2 -18.029 -7.688 -7.190 1.00 1.00 H new ATOM 0 HG SER A 2 -18.017 -7.955 -9.496 1.00 1.00 H new ATOM 29 N ASN A 3 -16.689 -7.350 -4.809 1.00 1.00 N ATOM 30 CA ASN A 3 -16.675 -7.745 -3.403 1.00 1.00 C ATOM 31 C ASN A 3 -15.729 -6.911 -2.530 1.00 1.00 C ATOM 32 O ASN A 3 -14.555 -6.729 -2.845 1.00 1.00 O ATOM 33 CB ASN A 3 -16.430 -9.243 -3.217 1.00 1.00 C ATOM 34 CG ASN A 3 -16.376 -9.578 -1.732 1.00 1.00 C ATOM 35 OD1 ASN A 3 -17.194 -9.093 -0.955 1.00 1.00 O ATOM 36 ND2 ASN A 3 -15.375 -10.345 -1.318 1.00 1.00 N ATOM 0 H ASN A 3 -17.584 -6.947 -5.088 1.00 1.00 H new ATOM 0 HA ASN A 3 -17.682 -7.528 -3.046 1.00 1.00 H new ATOM 0 HB2 ASN A 3 -17.224 -9.813 -3.699 1.00 1.00 H new ATOM 0 HB3 ASN A 3 -15.495 -9.530 -3.698 1.00 1.00 H new ATOM 0 HD21 ASN A 3 -15.266 -10.549 -0.325 1.00 1.00 H new ATOM 0 HD22 ASN A 3 -14.715 -10.730 -1.993 1.00 1.00 H new ATOM 43 N LEU A 4 -16.246 -6.419 -1.400 1.00 1.00 N ATOM 44 CA LEU A 4 -15.508 -5.554 -0.485 1.00 1.00 C ATOM 45 C LEU A 4 -14.245 -6.254 0.022 1.00 1.00 C ATOM 46 O LEU A 4 -13.158 -5.689 -0.068 1.00 1.00 O ATOM 47 CB LEU A 4 -16.399 -5.122 0.695 1.00 1.00 C ATOM 48 CG LEU A 4 -17.253 -3.872 0.416 1.00 1.00 C ATOM 49 CD1 LEU A 4 -16.406 -2.591 0.362 1.00 1.00 C ATOM 50 CD2 LEU A 4 -18.104 -3.985 -0.855 1.00 1.00 C ATOM 0 H LEU A 4 -17.199 -6.614 -1.095 1.00 1.00 H new ATOM 0 HA LEU A 4 -15.207 -4.660 -1.031 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -17.059 -5.948 0.959 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -15.767 -4.930 1.562 1.00 1.00 H new ATOM 0 HG LEU A 4 -17.937 -3.807 1.263 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -17.052 -1.736 0.163 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -15.900 -2.449 1.317 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -15.664 -2.678 -0.432 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -18.680 -3.069 -0.990 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -17.453 -4.135 -1.716 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -18.785 -4.831 -0.763 1.00 1.00 H new ATOM 62 N SER A 5 -14.369 -7.467 0.574 1.00 1.00 N ATOM 63 CA SER A 5 -13.232 -8.180 1.152 1.00 1.00 C ATOM 64 C SER A 5 -12.143 -8.373 0.090 1.00 1.00 C ATOM 65 O SER A 5 -10.995 -7.985 0.295 1.00 1.00 O ATOM 66 CB SER A 5 -13.701 -9.491 1.802 1.00 1.00 C ATOM 67 OG SER A 5 -15.003 -9.842 1.363 1.00 1.00 O ATOM 0 H SER A 5 -15.252 -7.974 0.631 1.00 1.00 H new ATOM 0 HA SER A 5 -12.784 -7.590 1.951 1.00 1.00 H new ATOM 0 HB2 SER A 5 -13.003 -10.292 1.557 1.00 1.00 H new ATOM 0 HB3 SER A 5 -13.696 -9.385 2.887 1.00 1.00 H new ATOM 0 HG SER A 5 -15.277 -10.680 1.790 1.00 1.00 H new ATOM 73 N THR A 6 -12.506 -8.956 -1.049 1.00 1.00 N ATOM 74 CA THR A 6 -11.596 -9.158 -2.168 1.00 1.00 C ATOM 75 C THR A 6 -10.919 -7.841 -2.560 1.00 1.00 C ATOM 76 O THR A 6 -9.691 -7.768 -2.610 1.00 1.00 O ATOM 77 CB THR A 6 -12.387 -9.779 -3.331 1.00 1.00 C ATOM 78 OG1 THR A 6 -13.120 -10.891 -2.849 1.00 1.00 O ATOM 79 CG2 THR A 6 -11.475 -10.244 -4.467 1.00 1.00 C ATOM 0 H THR A 6 -13.449 -9.304 -1.221 1.00 1.00 H new ATOM 0 HA THR A 6 -10.794 -9.841 -1.888 1.00 1.00 H new ATOM 0 HB THR A 6 -13.052 -9.011 -3.727 1.00 1.00 H new ATOM 0 HG1 THR A 6 -13.629 -11.291 -3.585 1.00 1.00 H new ATOM 0 HG21 THR A 6 -12.079 -10.675 -5.265 1.00 1.00 H new ATOM 0 HG22 THR A 6 -10.915 -9.393 -4.855 1.00 1.00 H new ATOM 0 HG23 THR A 6 -10.780 -10.995 -4.091 1.00 1.00 H new HETATM 87 N CSU A 7 -11.714 -6.796 -2.811 1.00 1.00 N HETATM 88 CA CSU A 7 -11.207 -5.489 -3.209 1.00 1.00 C HETATM 89 CB CSU A 7 -12.369 -4.511 -3.403 1.00 1.00 C HETATM 90 SG CSU A 7 -11.690 -2.878 -3.795 1.00 1.00 S HETATM 91 S CSU A 7 -13.454 -1.888 -3.987 1.00 1.00 S HETATM 92 C CSU A 7 -10.204 -4.941 -2.191 1.00 1.00 C HETATM 93 O CSU A 7 -9.080 -4.591 -2.552 1.00 1.00 O HETATM 94 OD1 CSU A 7 -14.149 -2.363 -5.170 1.00 1.00 O HETATM 95 OD2 CSU A 7 -14.115 -1.844 -2.697 1.00 1.00 O HETATM 96 OD3 CSU A 7 -12.934 -0.505 -4.267 1.00 1.00 O HETATM 0 HD2 CSU A 7 -14.967 -1.367 -2.782 1.00 1.00 H new HETATM 0 HB3 CSU A 7 -13.021 -4.853 -4.207 1.00 1.00 H new HETATM 0 HB2 CSU A 7 -12.977 -4.461 -2.499 1.00 1.00 H new HETATM 0 HA CSU A 7 -10.680 -5.606 -4.156 1.00 1.00 H new HETATM 0 H CSU A 7 -12.718 -6.942 -2.703 1.00 1.00 H new ATOM 102 N VAL A 8 -10.602 -4.857 -0.918 1.00 1.00 N ATOM 103 CA VAL A 8 -9.761 -4.247 0.103 1.00 1.00 C ATOM 104 C VAL A 8 -8.500 -5.081 0.332 1.00 1.00 C ATOM 105 O VAL A 8 -7.415 -4.518 0.433 1.00 1.00 O ATOM 106 CB VAL A 8 -10.553 -3.923 1.384 1.00 1.00 C ATOM 107 CG1 VAL A 8 -10.804 -5.140 2.278 1.00 1.00 C ATOM 108 CG2 VAL A 8 -9.826 -2.851 2.206 1.00 1.00 C ATOM 0 H VAL A 8 -11.498 -5.204 -0.576 1.00 1.00 H new ATOM 0 HA VAL A 8 -9.418 -3.277 -0.258 1.00 1.00 H new ATOM 0 HB VAL A 8 -11.524 -3.562 1.044 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -11.367 -4.834 3.160 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -11.374 -5.886 1.725 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -9.850 -5.568 2.587 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -10.399 -2.633 3.108 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -8.836 -3.214 2.483 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -9.726 -1.943 1.612 1.00 1.00 H new ATOM 118 N LEU A 9 -8.612 -6.413 0.380 1.00 1.00 N ATOM 119 CA LEU A 9 -7.442 -7.276 0.504 1.00 1.00 C ATOM 120 C LEU A 9 -6.502 -7.062 -0.686 1.00 1.00 C ATOM 121 O LEU A 9 -5.296 -6.898 -0.498 1.00 1.00 O ATOM 122 CB LEU A 9 -7.859 -8.749 0.621 1.00 1.00 C ATOM 123 CG LEU A 9 -8.552 -9.081 1.955 1.00 1.00 C ATOM 124 CD1 LEU A 9 -9.210 -10.462 1.852 1.00 1.00 C ATOM 125 CD2 LEU A 9 -7.564 -9.089 3.129 1.00 1.00 C ATOM 0 H LEU A 9 -9.501 -6.912 0.335 1.00 1.00 H new ATOM 0 HA LEU A 9 -6.908 -7.011 1.417 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -8.531 -8.996 -0.201 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -6.976 -9.379 0.511 1.00 1.00 H new ATOM 0 HG LEU A 9 -9.297 -8.308 2.144 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -9.702 -10.702 2.795 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -9.947 -10.455 1.049 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -8.449 -11.213 1.639 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -8.096 -9.328 4.050 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -6.793 -9.838 2.950 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -7.101 -8.107 3.221 1.00 1.00 H new ATOM 137 N GLY A 10 -7.051 -7.043 -1.905 1.00 1.00 N ATOM 138 CA GLY A 10 -6.298 -6.756 -3.116 1.00 1.00 C ATOM 139 C GLY A 10 -5.531 -5.443 -2.975 1.00 1.00 C ATOM 140 O GLY A 10 -4.302 -5.428 -3.083 1.00 1.00 O ATOM 0 H GLY A 10 -8.040 -7.229 -2.073 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -5.602 -7.570 -3.319 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -6.977 -6.697 -3.967 1.00 1.00 H new ATOM 144 N LYS A 11 -6.259 -4.353 -2.695 1.00 1.00 N ATOM 145 CA LYS A 11 -5.660 -3.052 -2.447 1.00 1.00 C ATOM 146 C LYS A 11 -4.540 -3.172 -1.423 1.00 1.00 C ATOM 147 O LYS A 11 -3.396 -2.897 -1.756 1.00 1.00 O ATOM 148 CB LYS A 11 -6.686 -2.025 -1.953 1.00 1.00 C ATOM 149 CG LYS A 11 -7.498 -1.386 -3.084 1.00 1.00 C ATOM 150 CD LYS A 11 -8.076 -0.061 -2.565 1.00 1.00 C ATOM 151 CE LYS A 11 -8.774 0.728 -3.679 1.00 1.00 C ATOM 152 NZ LYS A 11 -9.130 2.091 -3.232 1.00 1.00 N ATOM 0 H LYS A 11 -7.277 -4.357 -2.636 1.00 1.00 H new ATOM 0 HA LYS A 11 -5.261 -2.701 -3.399 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -7.368 -2.510 -1.255 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -6.168 -1.242 -1.400 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -6.866 -1.211 -3.955 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -8.300 -2.053 -3.401 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -8.786 -0.263 -1.763 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -7.275 0.543 -2.138 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -8.120 0.788 -4.549 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -9.674 0.199 -3.992 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -9.600 2.599 -4.008 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -9.773 2.032 -2.417 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -8.267 2.602 -2.956 1.00 1.00 H new ATOM 166 N LEU A 12 -4.860 -3.575 -0.192 1.00 1.00 N ATOM 167 CA LEU A 12 -3.896 -3.648 0.894 1.00 1.00 C ATOM 168 C LEU A 12 -2.645 -4.402 0.450 1.00 1.00 C ATOM 169 O LEU A 12 -1.543 -3.900 0.633 1.00 1.00 O ATOM 170 CB LEU A 12 -4.524 -4.296 2.136 1.00 1.00 C ATOM 171 CG LEU A 12 -5.561 -3.397 2.833 1.00 1.00 C ATOM 172 CD1 LEU A 12 -6.352 -4.235 3.844 1.00 1.00 C ATOM 173 CD2 LEU A 12 -4.903 -2.220 3.567 1.00 1.00 C ATOM 0 H LEU A 12 -5.802 -3.860 0.075 1.00 1.00 H new ATOM 0 HA LEU A 12 -3.600 -2.634 1.162 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -5.001 -5.232 1.847 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -3.735 -4.546 2.845 1.00 1.00 H new ATOM 0 HG LEU A 12 -6.218 -2.989 2.065 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -7.089 -3.605 4.342 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -6.861 -5.047 3.325 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -5.669 -4.650 4.586 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -5.672 -1.613 4.044 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -4.219 -2.601 4.326 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -4.350 -1.610 2.853 1.00 1.00 H new ATOM 185 N SER A 13 -2.805 -5.580 -0.159 1.00 1.00 N ATOM 186 CA SER A 13 -1.689 -6.376 -0.652 1.00 1.00 C ATOM 187 C SER A 13 -0.805 -5.564 -1.610 1.00 1.00 C ATOM 188 O SER A 13 0.396 -5.402 -1.381 1.00 1.00 O ATOM 189 CB SER A 13 -2.230 -7.653 -1.311 1.00 1.00 C ATOM 190 OG SER A 13 -1.171 -8.523 -1.659 1.00 1.00 O ATOM 0 H SER A 13 -3.717 -6.006 -0.322 1.00 1.00 H new ATOM 0 HA SER A 13 -1.053 -6.661 0.186 1.00 1.00 H new ATOM 0 HB2 SER A 13 -2.913 -8.159 -0.629 1.00 1.00 H new ATOM 0 HB3 SER A 13 -2.802 -7.394 -2.202 1.00 1.00 H new ATOM 0 HG SER A 13 -1.535 -9.332 -2.076 1.00 1.00 H new ATOM 196 N GLN A 14 -1.391 -5.047 -2.695 1.00 1.00 N ATOM 197 CA GLN A 14 -0.631 -4.332 -3.716 1.00 1.00 C ATOM 198 C GLN A 14 0.014 -3.069 -3.126 1.00 1.00 C ATOM 199 O GLN A 14 1.189 -2.782 -3.356 1.00 1.00 O ATOM 200 CB GLN A 14 -1.553 -3.999 -4.896 1.00 1.00 C ATOM 201 CG GLN A 14 -2.051 -5.272 -5.594 1.00 1.00 C ATOM 202 CD GLN A 14 -3.033 -4.945 -6.715 1.00 1.00 C ATOM 203 OE1 GLN A 14 -4.247 -5.008 -6.534 1.00 1.00 O ATOM 204 NE2 GLN A 14 -2.509 -4.587 -7.887 1.00 1.00 N ATOM 0 H GLN A 14 -2.391 -5.113 -2.886 1.00 1.00 H new ATOM 0 HA GLN A 14 0.178 -4.966 -4.078 1.00 1.00 H new ATOM 0 HB2 GLN A 14 -2.405 -3.419 -4.541 1.00 1.00 H new ATOM 0 HB3 GLN A 14 -1.019 -3.375 -5.612 1.00 1.00 H new ATOM 0 HG2 GLN A 14 -1.202 -5.821 -6.001 1.00 1.00 H new ATOM 0 HG3 GLN A 14 -2.533 -5.924 -4.865 1.00 1.00 H new ATOM 0 HE21 GLN A 14 -1.496 -4.545 -8.001 1.00 1.00 H new ATOM 0 HE22 GLN A 14 -3.121 -4.355 -8.669 1.00 1.00 H new ATOM 213 N GLU A 15 -0.769 -2.326 -2.350 1.00 1.00 N ATOM 214 CA GLU A 15 -0.410 -1.062 -1.741 1.00 1.00 C ATOM 215 C GLU A 15 0.740 -1.264 -0.752 1.00 1.00 C ATOM 216 O GLU A 15 1.743 -0.562 -0.838 1.00 1.00 O ATOM 217 CB GLU A 15 -1.678 -0.459 -1.118 1.00 1.00 C ATOM 218 CG GLU A 15 -1.579 1.035 -0.807 1.00 1.00 C ATOM 219 CD GLU A 15 -2.949 1.585 -0.424 1.00 1.00 C ATOM 220 OE1 GLU A 15 -3.817 1.619 -1.331 1.00 1.00 O ATOM 221 OE2 GLU A 15 -3.113 1.939 0.758 1.00 1.00 O ATOM 0 H GLU A 15 -1.721 -2.610 -2.120 1.00 1.00 H new ATOM 0 HA GLU A 15 -0.035 -0.349 -2.476 1.00 1.00 H new ATOM 0 HB2 GLU A 15 -2.515 -0.622 -1.797 1.00 1.00 H new ATOM 0 HB3 GLU A 15 -1.906 -0.995 -0.197 1.00 1.00 H new ATOM 0 HG2 GLU A 15 -0.873 1.198 0.007 1.00 1.00 H new ATOM 0 HG3 GLU A 15 -1.194 1.570 -1.675 1.00 1.00 H new ATOM 228 N LEU A 16 0.645 -2.243 0.155 1.00 1.00 N ATOM 229 CA LEU A 16 1.723 -2.527 1.096 1.00 1.00 C ATOM 230 C LEU A 16 2.949 -3.095 0.374 1.00 1.00 C ATOM 231 O LEU A 16 4.092 -2.812 0.751 1.00 1.00 O ATOM 232 CB LEU A 16 1.240 -3.349 2.306 1.00 1.00 C ATOM 233 CG LEU A 16 0.987 -4.854 2.095 1.00 1.00 C ATOM 234 CD1 LEU A 16 2.259 -5.701 2.234 1.00 1.00 C ATOM 235 CD2 LEU A 16 -0.018 -5.350 3.144 1.00 1.00 C ATOM 0 H LEU A 16 -0.169 -2.849 0.254 1.00 1.00 H new ATOM 0 HA LEU A 16 2.057 -1.587 1.534 1.00 1.00 H new ATOM 0 HB2 LEU A 16 1.978 -3.241 3.101 1.00 1.00 H new ATOM 0 HB3 LEU A 16 0.315 -2.901 2.668 1.00 1.00 H new ATOM 0 HG LEU A 16 0.609 -4.968 1.079 1.00 1.00 H new ATOM 0 HD11 LEU A 16 2.016 -6.752 2.075 1.00 1.00 H new ATOM 0 HD12 LEU A 16 2.992 -5.382 1.493 1.00 1.00 H new ATOM 0 HD13 LEU A 16 2.674 -5.572 3.234 1.00 1.00 H new ATOM 0 HD21 LEU A 16 -0.200 -6.415 2.998 1.00 1.00 H new ATOM 0 HD22 LEU A 16 0.387 -5.184 4.142 1.00 1.00 H new ATOM 0 HD23 LEU A 16 -0.955 -4.804 3.037 1.00 1.00 H new ATOM 247 N HIS A 17 2.736 -3.888 -0.686 1.00 1.00 N ATOM 248 CA HIS A 17 3.839 -4.335 -1.525 1.00 1.00 C ATOM 249 C HIS A 17 4.573 -3.124 -2.111 1.00 1.00 C ATOM 250 O HIS A 17 5.805 -3.113 -2.110 1.00 1.00 O ATOM 251 CB HIS A 17 3.350 -5.297 -2.618 1.00 1.00 C ATOM 252 CG HIS A 17 4.454 -5.873 -3.484 1.00 1.00 C ATOM 253 ND1 HIS A 17 5.785 -5.471 -3.520 1.00 1.00 N ATOM 254 CD2 HIS A 17 4.289 -6.866 -4.412 1.00 1.00 C ATOM 255 CE1 HIS A 17 6.417 -6.213 -4.450 1.00 1.00 C ATOM 256 NE2 HIS A 17 5.528 -7.066 -5.002 1.00 1.00 N ATOM 0 H HIS A 17 1.818 -4.226 -0.974 1.00 1.00 H new ATOM 0 HA HIS A 17 4.546 -4.893 -0.911 1.00 1.00 H new ATOM 0 HB2 HIS A 17 2.808 -6.117 -2.147 1.00 1.00 H new ATOM 0 HB3 HIS A 17 2.640 -4.771 -3.257 1.00 1.00 H new ATOM 0 HD1 HIS A 17 6.208 -4.743 -2.944 1.00 1.00 H new ATOM 0 HD2 HIS A 17 3.373 -7.391 -4.640 1.00 1.00 H new ATOM 0 HE1 HIS A 17 7.462 -6.138 -4.711 1.00 1.00 H new ATOM 264 N LYS A 18 3.844 -2.137 -2.636 1.00 1.00 N ATOM 265 CA LYS A 18 4.428 -0.889 -3.103 1.00 1.00 C ATOM 266 C LYS A 18 5.167 -0.196 -1.958 1.00 1.00 C ATOM 267 O LYS A 18 6.364 0.061 -2.059 1.00 1.00 O ATOM 268 CB LYS A 18 3.348 0.037 -3.687 1.00 1.00 C ATOM 269 CG LYS A 18 3.319 0.004 -5.220 1.00 1.00 C ATOM 270 CD LYS A 18 2.407 1.131 -5.729 1.00 1.00 C ATOM 271 CE LYS A 18 2.726 1.527 -7.179 1.00 1.00 C ATOM 272 NZ LYS A 18 2.340 2.926 -7.453 1.00 1.00 N ATOM 0 H LYS A 18 2.831 -2.186 -2.747 1.00 1.00 H new ATOM 0 HA LYS A 18 5.141 -1.116 -3.896 1.00 1.00 H new ATOM 0 HB2 LYS A 18 2.372 -0.258 -3.301 1.00 1.00 H new ATOM 0 HB3 LYS A 18 3.528 1.058 -3.351 1.00 1.00 H new ATOM 0 HG2 LYS A 18 4.326 0.126 -5.618 1.00 1.00 H new ATOM 0 HG3 LYS A 18 2.954 -0.962 -5.569 1.00 1.00 H new ATOM 0 HD2 LYS A 18 1.367 0.812 -5.662 1.00 1.00 H new ATOM 0 HD3 LYS A 18 2.516 2.003 -5.084 1.00 1.00 H new ATOM 0 HE2 LYS A 18 3.792 1.399 -7.367 1.00 1.00 H new ATOM 0 HE3 LYS A 18 2.200 0.862 -7.864 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 2.674 3.199 -8.399 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 1.305 3.015 -7.413 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 2.769 3.550 -6.740 1.00 1.00 H new ATOM 286 N LEU A 19 4.445 0.117 -0.880 1.00 1.00 N ATOM 287 CA LEU A 19 4.950 0.874 0.253 1.00 1.00 C ATOM 288 C LEU A 19 6.281 0.307 0.733 1.00 1.00 C ATOM 289 O LEU A 19 7.213 1.065 0.990 1.00 1.00 O ATOM 290 CB LEU A 19 3.910 0.878 1.379 1.00 1.00 C ATOM 291 CG LEU A 19 4.344 1.646 2.639 1.00 1.00 C ATOM 292 CD1 LEU A 19 4.653 3.119 2.346 1.00 1.00 C ATOM 293 CD2 LEU A 19 3.226 1.559 3.684 1.00 1.00 C ATOM 0 H LEU A 19 3.469 -0.159 -0.774 1.00 1.00 H new ATOM 0 HA LEU A 19 5.127 1.903 -0.059 1.00 1.00 H new ATOM 0 HB2 LEU A 19 2.985 1.315 1.002 1.00 1.00 H new ATOM 0 HB3 LEU A 19 3.686 -0.153 1.655 1.00 1.00 H new ATOM 0 HG LEU A 19 5.261 1.188 3.011 1.00 1.00 H new ATOM 0 HD11 LEU A 19 4.955 3.618 3.267 1.00 1.00 H new ATOM 0 HD12 LEU A 19 5.461 3.183 1.617 1.00 1.00 H new ATOM 0 HD13 LEU A 19 3.763 3.605 1.945 1.00 1.00 H new ATOM 0 HD21 LEU A 19 3.524 2.101 4.582 1.00 1.00 H new ATOM 0 HD22 LEU A 19 2.315 2.000 3.280 1.00 1.00 H new ATOM 0 HD23 LEU A 19 3.043 0.514 3.935 1.00 1.00 H new ATOM 305 N GLN A 20 6.392 -1.018 0.864 1.00 1.00 N ATOM 306 CA GLN A 20 7.662 -1.638 1.216 1.00 1.00 C ATOM 307 C GLN A 20 8.781 -1.194 0.268 1.00 1.00 C ATOM 308 O GLN A 20 9.785 -0.655 0.736 1.00 1.00 O ATOM 309 CB GLN A 20 7.518 -3.161 1.244 1.00 1.00 C ATOM 310 CG GLN A 20 6.802 -3.602 2.525 1.00 1.00 C ATOM 311 CD GLN A 20 6.482 -5.088 2.463 1.00 1.00 C ATOM 312 OE1 GLN A 20 7.128 -5.908 3.109 1.00 1.00 O ATOM 313 NE2 GLN A 20 5.482 -5.436 1.657 1.00 1.00 N ATOM 0 H GLN A 20 5.622 -1.673 0.732 1.00 1.00 H new ATOM 0 HA GLN A 20 7.942 -1.306 2.216 1.00 1.00 H new ATOM 0 HB2 GLN A 20 6.957 -3.497 0.372 1.00 1.00 H new ATOM 0 HB3 GLN A 20 8.502 -3.628 1.190 1.00 1.00 H new ATOM 0 HG2 GLN A 20 7.430 -3.394 3.391 1.00 1.00 H new ATOM 0 HG3 GLN A 20 5.883 -3.030 2.652 1.00 1.00 H new ATOM 0 HE21 GLN A 20 4.972 -4.721 1.139 1.00 1.00 H new ATOM 0 HE22 GLN A 20 5.225 -6.418 1.557 1.00 1.00 H new ATOM 322 N THR A 21 8.615 -1.411 -1.040 1.00 1.00 N ATOM 323 CA THR A 21 9.679 -1.172 -2.012 1.00 1.00 C ATOM 324 C THR A 21 9.838 0.302 -2.402 1.00 1.00 C ATOM 325 O THR A 21 10.810 0.629 -3.082 1.00 1.00 O ATOM 326 CB THR A 21 9.514 -2.077 -3.245 1.00 1.00 C ATOM 327 OG1 THR A 21 10.684 -2.020 -4.035 1.00 1.00 O ATOM 328 CG2 THR A 21 8.317 -1.706 -4.125 1.00 1.00 C ATOM 0 H THR A 21 7.746 -1.754 -1.450 1.00 1.00 H new ATOM 0 HA THR A 21 10.611 -1.439 -1.515 1.00 1.00 H new ATOM 0 HB THR A 21 9.337 -3.082 -2.862 1.00 1.00 H new ATOM 0 HG1 THR A 21 11.118 -1.150 -3.914 1.00 1.00 H new ATOM 0 HG21 THR A 21 8.265 -2.387 -4.974 1.00 1.00 H new ATOM 0 HG22 THR A 21 7.399 -1.782 -3.542 1.00 1.00 H new ATOM 0 HG23 THR A 21 8.434 -0.684 -4.486 1.00 1.00 H new ATOM 336 N TYR A 22 8.892 1.178 -2.046 1.00 1.00 N ATOM 337 CA TYR A 22 9.005 2.608 -2.314 1.00 1.00 C ATOM 338 C TYR A 22 10.310 3.179 -1.726 1.00 1.00 C ATOM 339 O TYR A 22 10.823 2.654 -0.735 1.00 1.00 O ATOM 340 CB TYR A 22 7.768 3.342 -1.763 1.00 1.00 C ATOM 341 CG TYR A 22 6.563 3.474 -2.686 1.00 1.00 C ATOM 342 CD1 TYR A 22 6.409 2.687 -3.841 1.00 1.00 C ATOM 343 CD2 TYR A 22 5.623 4.494 -2.419 1.00 1.00 C ATOM 344 CE1 TYR A 22 5.400 2.993 -4.779 1.00 1.00 C ATOM 345 CE2 TYR A 22 4.605 4.782 -3.340 1.00 1.00 C ATOM 346 CZ TYR A 22 4.516 4.053 -4.542 1.00 1.00 C ATOM 347 OH TYR A 22 3.555 4.372 -5.464 1.00 1.00 O ATOM 0 H TYR A 22 8.032 0.913 -1.566 1.00 1.00 H new ATOM 0 HA TYR A 22 9.044 2.763 -3.392 1.00 1.00 H new ATOM 0 HB2 TYR A 22 7.445 2.826 -0.859 1.00 1.00 H new ATOM 0 HB3 TYR A 22 8.076 4.344 -1.465 1.00 1.00 H new ATOM 0 HD1 TYR A 22 7.065 1.846 -4.011 1.00 1.00 H new ATOM 0 HD2 TYR A 22 5.689 5.056 -1.499 1.00 1.00 H new ATOM 0 HE1 TYR A 22 5.309 2.408 -5.682 1.00 1.00 H new ATOM 0 HE2 TYR A 22 3.890 5.563 -3.128 1.00 1.00 H new ATOM 0 HH TYR A 22 3.029 5.132 -5.138 1.00 1.00 H new ATOM 357 N PRO A 23 10.857 4.252 -2.331 1.00 1.00 N ATOM 358 CA PRO A 23 12.155 4.814 -1.978 1.00 1.00 C ATOM 359 C PRO A 23 12.119 5.502 -0.607 1.00 1.00 C ATOM 360 O PRO A 23 12.076 6.726 -0.498 1.00 1.00 O ATOM 361 CB PRO A 23 12.511 5.773 -3.121 1.00 1.00 C ATOM 362 CG PRO A 23 11.142 6.225 -3.622 1.00 1.00 C ATOM 363 CD PRO A 23 10.304 4.956 -3.479 1.00 1.00 C ATOM 0 HA PRO A 23 12.919 4.043 -1.873 1.00 1.00 H new ATOM 0 HB2 PRO A 23 13.112 6.613 -2.772 1.00 1.00 H new ATOM 0 HB3 PRO A 23 13.084 5.275 -3.903 1.00 1.00 H new ATOM 0 HG2 PRO A 23 10.742 7.045 -3.026 1.00 1.00 H new ATOM 0 HG3 PRO A 23 11.182 6.571 -4.655 1.00 1.00 H new ATOM 0 HD2 PRO A 23 9.252 5.196 -3.323 1.00 1.00 H new ATOM 0 HD3 PRO A 23 10.361 4.344 -4.379 1.00 1.00 H new ATOM 371 N ARG A 24 12.163 4.693 0.449 1.00 1.00 N ATOM 372 CA ARG A 24 12.195 5.108 1.843 1.00 1.00 C ATOM 373 C ARG A 24 13.564 5.713 2.183 1.00 1.00 C ATOM 374 O ARG A 24 14.327 5.148 2.962 1.00 1.00 O ATOM 375 CB ARG A 24 11.855 3.868 2.679 1.00 1.00 C ATOM 376 CG ARG A 24 11.713 4.096 4.191 1.00 1.00 C ATOM 377 CD ARG A 24 11.392 2.781 4.922 1.00 1.00 C ATOM 378 NE ARG A 24 10.022 2.314 4.640 1.00 1.00 N ATOM 379 CZ ARG A 24 9.617 1.570 3.596 1.00 1.00 C ATOM 380 NH1 ARG A 24 10.499 1.008 2.762 1.00 1.00 N ATOM 381 NH2 ARG A 24 8.309 1.422 3.385 1.00 1.00 N ATOM 0 H ARG A 24 12.178 3.678 0.346 1.00 1.00 H new ATOM 0 HA ARG A 24 11.469 5.892 2.058 1.00 1.00 H new ATOM 0 HB2 ARG A 24 10.922 3.447 2.306 1.00 1.00 H new ATOM 0 HB3 ARG A 24 12.630 3.120 2.515 1.00 1.00 H new ATOM 0 HG2 ARG A 24 12.636 4.519 4.586 1.00 1.00 H new ATOM 0 HG3 ARG A 24 10.923 4.823 4.380 1.00 1.00 H new ATOM 0 HD2 ARG A 24 12.106 2.015 4.620 1.00 1.00 H new ATOM 0 HD3 ARG A 24 11.513 2.924 5.996 1.00 1.00 H new ATOM 0 HE ARG A 24 9.303 2.585 5.311 1.00 1.00 H new ATOM 0 HH11 ARG A 24 11.499 1.140 2.912 1.00 1.00 H new ATOM 0 HH12 ARG A 24 10.171 0.447 1.976 1.00 1.00 H new ATOM 0 HH21 ARG A 24 7.638 1.869 4.010 1.00 1.00 H new ATOM 0 HH22 ARG A 24 7.979 0.862 2.599 1.00 1.00 H new ATOM 395 N THR A 25 13.880 6.864 1.589 1.00 1.00 N ATOM 396 CA THR A 25 15.114 7.590 1.822 1.00 1.00 C ATOM 397 C THR A 25 14.881 8.598 2.952 1.00 1.00 C ATOM 398 O THR A 25 15.253 8.361 4.104 1.00 1.00 O ATOM 399 CB THR A 25 15.537 8.266 0.510 1.00 1.00 C ATOM 400 OG1 THR A 25 14.443 8.997 -0.011 1.00 1.00 O ATOM 401 CG2 THR A 25 15.968 7.222 -0.521 1.00 1.00 C ATOM 0 H THR A 25 13.265 7.323 0.917 1.00 1.00 H new ATOM 0 HA THR A 25 15.922 6.926 2.130 1.00 1.00 H new ATOM 0 HB THR A 25 16.377 8.930 0.716 1.00 1.00 H new ATOM 0 HG1 THR A 25 14.709 9.432 -0.848 1.00 1.00 H new ATOM 0 HG21 THR A 25 16.264 7.722 -1.443 1.00 1.00 H new ATOM 0 HG22 THR A 25 16.811 6.652 -0.131 1.00 1.00 H new ATOM 0 HG23 THR A 25 15.137 6.547 -0.725 1.00 1.00 H new ATOM 409 N ASN A 26 14.240 9.727 2.625 1.00 1.00 N ATOM 410 CA ASN A 26 14.035 10.836 3.549 1.00 1.00 C ATOM 411 C ASN A 26 13.035 10.462 4.634 1.00 1.00 C ATOM 412 O ASN A 26 11.856 10.808 4.607 1.00 1.00 O ATOM 413 CB ASN A 26 13.599 12.120 2.847 1.00 1.00 C ATOM 414 CG ASN A 26 13.445 13.255 3.863 1.00 1.00 C ATOM 415 OD1 ASN A 26 13.855 13.136 5.016 1.00 1.00 O ATOM 416 ND2 ASN A 26 12.858 14.372 3.446 1.00 1.00 N ATOM 0 H ASN A 26 13.846 9.892 1.699 1.00 1.00 H new ATOM 0 HA ASN A 26 15.003 11.036 4.009 1.00 1.00 H new ATOM 0 HB2 ASN A 26 14.334 12.397 2.091 1.00 1.00 H new ATOM 0 HB3 ASN A 26 12.654 11.956 2.328 1.00 1.00 H new ATOM 0 HD21 ASN A 26 12.739 15.156 4.088 1.00 1.00 H new ATOM 0 HD22 ASN A 26 12.527 14.446 2.484 1.00 1.00 H new ATOM 423 N THR A 27 13.556 9.776 5.639 1.00 1.00 N ATOM 424 CA THR A 27 12.894 9.441 6.882 1.00 1.00 C ATOM 425 C THR A 27 13.142 10.533 7.936 1.00 1.00 C ATOM 426 O THR A 27 12.735 10.379 9.088 1.00 1.00 O ATOM 427 CB THR A 27 13.434 8.062 7.315 1.00 1.00 C ATOM 428 OG1 THR A 27 14.805 7.940 6.960 1.00 1.00 O ATOM 429 CG2 THR A 27 12.669 6.938 6.598 1.00 1.00 C ATOM 0 H THR A 27 14.511 9.418 5.603 1.00 1.00 H new ATOM 0 HA THR A 27 11.812 9.388 6.762 1.00 1.00 H new ATOM 0 HB THR A 27 13.307 7.979 8.394 1.00 1.00 H new ATOM 0 HG1 THR A 27 15.139 7.062 7.240 1.00 1.00 H new ATOM 0 HG21 THR A 27 13.062 5.972 6.914 1.00 1.00 H new ATOM 0 HG22 THR A 27 11.610 7.000 6.851 1.00 1.00 H new ATOM 0 HG23 THR A 27 12.792 7.045 5.520 1.00 1.00 H new ATOM 437 N GLY A 28 13.779 11.654 7.563 1.00 1.00 N ATOM 438 CA GLY A 28 14.234 12.676 8.507 1.00 1.00 C ATOM 439 C GLY A 28 13.091 13.619 8.891 1.00 1.00 C ATOM 440 O GLY A 28 13.202 14.829 8.718 1.00 1.00 O ATOM 0 H GLY A 28 13.992 11.874 6.590 1.00 1.00 H new ATOM 0 HA2 GLY A 28 14.631 12.198 9.402 1.00 1.00 H new ATOM 0 HA3 GLY A 28 15.049 13.249 8.063 1.00 1.00 H new ATOM 444 N SER A 29 11.984 13.069 9.394 1.00 1.00 N ATOM 445 CA SER A 29 10.802 13.834 9.797 1.00 1.00 C ATOM 446 C SER A 29 10.225 14.642 8.612 1.00 1.00 C ATOM 447 O SER A 29 9.574 15.688 8.806 1.00 1.00 O ATOM 448 CB SER A 29 11.163 14.716 11.013 1.00 1.00 C ATOM 449 OG SER A 29 10.017 14.952 11.812 1.00 1.00 O ATOM 0 H SER A 29 11.882 12.064 9.535 1.00 1.00 H new ATOM 0 HA SER A 29 10.007 13.153 10.100 1.00 1.00 H new ATOM 0 HB2 SER A 29 11.934 14.227 11.608 1.00 1.00 H new ATOM 0 HB3 SER A 29 11.577 15.665 10.672 1.00 1.00 H new ATOM 0 HG SER A 29 10.262 15.511 12.579 1.00 1.00 H new ATOM 455 N GLY A 30 10.477 14.156 7.376 1.00 1.00 N ATOM 456 CA GLY A 30 10.134 14.890 6.177 1.00 1.00 C ATOM 457 C GLY A 30 8.680 14.650 5.791 1.00 1.00 C ATOM 458 O GLY A 30 8.424 13.814 4.926 1.00 1.00 O ATOM 0 H GLY A 30 10.919 13.253 7.202 1.00 1.00 H new ATOM 0 HA2 GLY A 30 10.301 15.955 6.337 1.00 1.00 H new ATOM 0 HA3 GLY A 30 10.787 14.585 5.359 1.00 1.00 H new ATOM 462 N THR A 31 7.765 15.427 6.381 1.00 1.00 N ATOM 463 CA THR A 31 6.310 15.415 6.183 1.00 1.00 C ATOM 464 C THR A 31 5.658 14.601 7.312 1.00 1.00 C ATOM 465 O THR A 31 6.140 13.511 7.613 1.00 1.00 O ATOM 466 CB THR A 31 5.876 14.888 4.797 1.00 1.00 C ATOM 467 OG1 THR A 31 6.663 15.457 3.771 1.00 1.00 O ATOM 468 CG2 THR A 31 4.417 15.196 4.450 1.00 1.00 C ATOM 0 H THR A 31 8.043 16.135 7.061 1.00 1.00 H new ATOM 0 HA THR A 31 5.967 16.449 6.216 1.00 1.00 H new ATOM 0 HB THR A 31 6.007 13.808 4.861 1.00 1.00 H new ATOM 0 HG1 THR A 31 7.411 14.859 3.563 1.00 1.00 H new ATOM 0 HG21 THR A 31 4.185 14.796 3.463 1.00 1.00 H new ATOM 0 HG22 THR A 31 3.762 14.737 5.191 1.00 1.00 H new ATOM 0 HG23 THR A 31 4.263 16.275 4.449 1.00 1.00 H new ATOM 476 N PRO A 32 4.571 15.075 7.948 1.00 1.00 N ATOM 477 CA PRO A 32 3.858 14.284 8.947 1.00 1.00 C ATOM 478 C PRO A 32 3.265 13.029 8.301 1.00 1.00 C ATOM 479 O PRO A 32 2.802 13.084 7.163 1.00 1.00 O ATOM 480 CB PRO A 32 2.782 15.221 9.511 1.00 1.00 C ATOM 481 CG PRO A 32 2.512 16.181 8.355 1.00 1.00 C ATOM 482 CD PRO A 32 3.894 16.343 7.715 1.00 1.00 C ATOM 0 HA PRO A 32 4.507 13.924 9.745 1.00 1.00 H new ATOM 0 HB2 PRO A 32 1.884 14.675 9.799 1.00 1.00 H new ATOM 0 HB3 PRO A 32 3.132 15.748 10.398 1.00 1.00 H new ATOM 0 HG2 PRO A 32 1.786 15.772 7.652 1.00 1.00 H new ATOM 0 HG3 PRO A 32 2.115 17.134 8.705 1.00 1.00 H new ATOM 0 HD2 PRO A 32 3.812 16.556 6.649 1.00 1.00 H new ATOM 0 HD3 PRO A 32 4.442 17.171 8.165 1.00 1.00 H new HETATM 490 N NH2 A 33 3.257 11.896 9.012 1.00 1.00 N TER 493 NH2 A 33