USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 315 hydrogens (6 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 0 SIN HO2 : A 0 SIN O2 : A 0 SIN C1 :(short bond) USER MOD NoAdj-H: A 1 ASP H1 : A 1 ASP N : A 0 SIN C4 :(NH2R) USER MOD NoAdj-H: A 1 ASP H3 : A 1 ASP N : A 0 SIN C4 :(NH2R) USER MOD Single : A 1 ASP N :NH3+ -139:sc= -0.0058 (180deg=-1.96!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.0398 X(o=-0.04,f=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot -56:sc= 0.624 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0.0882 X(o=0.088,f=-0.0014) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -173:sc= -0.108 (180deg=-0.152) USER MOD Single : A 33 LYS NZ :NH3+ -139:sc= -0.0418 (180deg=-0.774) USER MOD Single : A 37 GLN : amide:sc= -0.227 X(o=-0.23,f=-0.036) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C1 SIN A 0 -16.204 -2.177 -1.180 1.00 0.00 C HETATM 2 O1 SIN A 0 -16.182 -2.345 0.029 1.00 0.00 O HETATM 3 O2 SIN A 0 -16.782 -2.915 -1.961 1.00 0.00 O HETATM 4 C2 SIN A 0 -15.464 -0.965 -1.749 1.00 0.00 C HETATM 5 C3 SIN A 0 -14.535 -0.387 -0.680 1.00 0.00 C HETATM 6 C4 SIN A 0 -13.838 0.860 -1.227 1.00 0.00 C HETATM 7 O3 SIN A 0 -13.795 1.887 -0.582 1.00 0.00 O HETATM 0 H32 SIN A 0 -15.105 -0.135 0.214 1.00 0.00 H new HETATM 0 H31 SIN A 0 -13.794 -1.131 -0.386 1.00 0.00 H new HETATM 0 H22 SIN A 0 -14.888 -1.256 -2.627 1.00 0.00 H new HETATM 0 H21 SIN A 0 -16.179 -0.208 -2.073 1.00 0.00 H new ATOM 12 N ASP A 1 -13.169 0.736 -2.339 1.00 0.00 N ATOM 13 CA ASP A 1 -13.234 1.810 -3.370 1.00 0.00 C ATOM 14 C ASP A 1 -12.467 3.041 -2.876 1.00 0.00 C ATOM 15 O ASP A 1 -11.267 3.139 -3.040 1.00 0.00 O ATOM 16 CB ASP A 1 -14.696 2.182 -3.627 1.00 0.00 C ATOM 17 CG ASP A 1 -14.760 3.371 -4.588 1.00 0.00 C ATOM 18 OD1 ASP A 1 -14.346 3.211 -5.725 1.00 0.00 O ATOM 19 OD2 ASP A 1 -15.222 4.420 -4.171 1.00 0.00 O ATOM 0 H2 ASP A 1 -13.020 -0.183 -2.803 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.784 1.453 -4.296 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -15.230 1.331 -4.049 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -15.189 2.433 -2.688 1.00 0.00 H new ATOM 24 N TRP A 2 -13.146 3.984 -2.278 1.00 0.00 N ATOM 25 CA TRP A 2 -12.447 5.202 -1.786 1.00 0.00 C ATOM 26 C TRP A 2 -11.169 4.799 -1.048 1.00 0.00 C ATOM 27 O TRP A 2 -10.160 5.472 -1.112 1.00 0.00 O ATOM 28 CB TRP A 2 -13.353 5.969 -0.822 1.00 0.00 C ATOM 29 CG TRP A 2 -13.441 5.205 0.452 1.00 0.00 C ATOM 30 CD1 TRP A 2 -14.195 4.109 0.627 1.00 0.00 C ATOM 31 CD2 TRP A 2 -12.743 5.436 1.709 1.00 0.00 C ATOM 32 NE1 TRP A 2 -14.024 3.647 1.921 1.00 0.00 N ATOM 33 CE2 TRP A 2 -13.135 4.436 2.628 1.00 0.00 C ATOM 34 CE3 TRP A 2 -11.821 6.410 2.137 1.00 0.00 C ATOM 35 CZ2 TRP A 2 -12.628 4.402 3.928 1.00 0.00 C ATOM 36 CZ3 TRP A 2 -11.309 6.379 3.445 1.00 0.00 C ATOM 37 CH2 TRP A 2 -11.712 5.377 4.338 1.00 0.00 C ATOM 0 H TRP A 2 -14.152 3.962 -2.110 1.00 0.00 H new ATOM 0 HA TRP A 2 -12.200 5.835 -2.639 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -12.953 6.966 -0.639 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -14.345 6.098 -1.256 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -14.832 3.660 -0.120 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -14.495 2.827 2.305 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -11.505 7.186 1.455 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -12.941 3.628 4.613 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -10.602 7.131 3.764 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -11.316 5.357 5.342 1.00 0.00 H new ATOM 48 N LEU A 3 -11.219 3.712 -0.331 1.00 0.00 N ATOM 49 CA LEU A 3 -10.025 3.265 0.433 1.00 0.00 C ATOM 50 C LEU A 3 -8.850 3.075 -0.522 1.00 0.00 C ATOM 51 O LEU A 3 -7.760 3.542 -0.272 1.00 0.00 O ATOM 52 CB LEU A 3 -10.334 1.944 1.138 1.00 0.00 C ATOM 53 CG LEU A 3 -10.843 2.231 2.551 1.00 0.00 C ATOM 54 CD1 LEU A 3 -12.185 1.529 2.764 1.00 0.00 C ATOM 55 CD2 LEU A 3 -9.828 1.713 3.572 1.00 0.00 C ATOM 0 H LEU A 3 -12.039 3.112 -0.242 1.00 0.00 H new ATOM 0 HA LEU A 3 -9.767 4.019 1.177 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -11.083 1.385 0.576 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -9.439 1.324 1.181 1.00 0.00 H new ATOM 0 HG LEU A 3 -10.973 3.306 2.679 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -12.547 1.734 3.771 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -12.908 1.898 2.036 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -12.058 0.454 2.636 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -10.189 1.917 4.580 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -9.699 0.638 3.443 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -8.872 2.214 3.421 1.00 0.00 H new ATOM 67 N LYS A 4 -9.060 2.399 -1.616 1.00 0.00 N ATOM 68 CA LYS A 4 -7.941 2.194 -2.578 1.00 0.00 C ATOM 69 C LYS A 4 -7.249 3.533 -2.829 1.00 0.00 C ATOM 70 O LYS A 4 -6.065 3.593 -3.099 1.00 0.00 O ATOM 71 CB LYS A 4 -8.487 1.641 -3.896 1.00 0.00 C ATOM 72 CG LYS A 4 -8.223 0.136 -3.966 1.00 0.00 C ATOM 73 CD LYS A 4 -9.102 -0.488 -5.051 1.00 0.00 C ATOM 74 CE LYS A 4 -8.869 -1.999 -5.090 1.00 0.00 C ATOM 75 NZ LYS A 4 -9.382 -2.547 -6.377 1.00 0.00 N ATOM 0 H LYS A 4 -9.951 1.982 -1.885 1.00 0.00 H new ATOM 0 HA LYS A 4 -7.227 1.483 -2.164 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -9.557 1.837 -3.970 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.012 2.144 -4.738 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.171 -0.049 -4.184 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -8.435 -0.326 -3.002 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -10.152 -0.276 -4.849 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -8.869 -0.048 -6.021 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -7.806 -2.217 -4.988 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -9.375 -2.478 -4.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -9.224 -3.575 -6.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -10.400 -2.351 -6.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.880 -2.098 -7.170 1.00 0.00 H new ATOM 89 N ALA A 5 -7.979 4.610 -2.736 1.00 0.00 N ATOM 90 CA ALA A 5 -7.369 5.947 -2.962 1.00 0.00 C ATOM 91 C ALA A 5 -6.669 6.412 -1.683 1.00 0.00 C ATOM 92 O ALA A 5 -5.628 7.038 -1.726 1.00 0.00 O ATOM 93 CB ALA A 5 -8.465 6.949 -3.335 1.00 0.00 C ATOM 0 H ALA A 5 -8.974 4.620 -2.513 1.00 0.00 H new ATOM 0 HA ALA A 5 -6.642 5.883 -3.771 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -8.020 7.930 -3.501 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -8.965 6.619 -4.245 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.191 7.013 -2.524 1.00 0.00 H new ATOM 99 N ARG A 6 -7.234 6.117 -0.542 1.00 0.00 N ATOM 100 CA ARG A 6 -6.605 6.547 0.734 1.00 0.00 C ATOM 101 C ARG A 6 -5.629 5.472 1.223 1.00 0.00 C ATOM 102 O ARG A 6 -5.065 5.576 2.293 1.00 0.00 O ATOM 103 CB ARG A 6 -7.694 6.780 1.789 1.00 0.00 C ATOM 104 CG ARG A 6 -8.242 5.437 2.284 1.00 0.00 C ATOM 105 CD ARG A 6 -7.725 5.165 3.698 1.00 0.00 C ATOM 106 NE ARG A 6 -7.366 3.725 3.828 1.00 0.00 N ATOM 107 CZ ARG A 6 -7.098 3.222 5.002 1.00 0.00 C ATOM 108 NH1 ARG A 6 -6.897 4.013 6.021 1.00 0.00 N ATOM 109 NH2 ARG A 6 -7.030 1.928 5.158 1.00 0.00 N ATOM 0 H ARG A 6 -8.105 5.596 -0.442 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.057 7.475 0.570 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.285 7.346 2.626 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.501 7.377 1.364 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.332 5.453 2.281 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.933 4.636 1.612 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -6.854 5.788 3.904 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.487 5.428 4.432 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.330 3.132 2.999 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -6.949 5.024 5.900 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -6.688 3.620 6.938 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -7.186 1.309 4.362 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.820 1.535 6.076 1.00 0.00 H new ATOM 123 N VAL A 7 -5.424 4.441 0.448 1.00 0.00 N ATOM 124 CA VAL A 7 -4.487 3.368 0.868 1.00 0.00 C ATOM 125 C VAL A 7 -3.081 3.678 0.351 1.00 0.00 C ATOM 126 O VAL A 7 -2.108 3.582 1.072 1.00 0.00 O ATOM 127 CB VAL A 7 -4.957 2.027 0.302 1.00 0.00 C ATOM 128 CG1 VAL A 7 -3.987 0.924 0.728 1.00 0.00 C ATOM 129 CG2 VAL A 7 -6.354 1.709 0.840 1.00 0.00 C ATOM 0 H VAL A 7 -5.868 4.298 -0.459 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.466 3.315 1.957 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.988 2.084 -0.786 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.322 -0.031 0.324 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.991 1.149 0.348 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.956 0.867 1.816 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.690 0.754 0.437 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.321 1.653 1.928 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.047 2.494 0.538 1.00 0.00 H new ATOM 139 N GLU A 8 -2.968 4.044 -0.897 1.00 0.00 N ATOM 140 CA GLU A 8 -1.626 4.353 -1.468 1.00 0.00 C ATOM 141 C GLU A 8 -0.924 5.400 -0.600 1.00 0.00 C ATOM 142 O GLU A 8 0.287 5.481 -0.571 1.00 0.00 O ATOM 143 CB GLU A 8 -1.791 4.897 -2.889 1.00 0.00 C ATOM 144 CG GLU A 8 -2.870 5.982 -2.899 1.00 0.00 C ATOM 145 CD GLU A 8 -2.421 7.141 -3.791 1.00 0.00 C ATOM 146 OE1 GLU A 8 -1.584 7.911 -3.352 1.00 0.00 O ATOM 147 OE2 GLU A 8 -2.923 7.238 -4.899 1.00 0.00 O ATOM 0 H GLU A 8 -3.748 4.142 -1.547 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.026 3.444 -1.492 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.846 5.306 -3.245 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.065 4.090 -3.569 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -3.811 5.571 -3.265 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.051 6.339 -1.885 1.00 0.00 H new ATOM 154 N GLN A 9 -1.673 6.202 0.104 1.00 0.00 N ATOM 155 CA GLN A 9 -1.046 7.240 0.965 1.00 0.00 C ATOM 156 C GLN A 9 -0.346 6.566 2.146 1.00 0.00 C ATOM 157 O GLN A 9 0.761 6.914 2.506 1.00 0.00 O ATOM 158 CB GLN A 9 -2.125 8.192 1.483 1.00 0.00 C ATOM 159 CG GLN A 9 -2.708 8.984 0.312 1.00 0.00 C ATOM 160 CD GLN A 9 -1.895 10.263 0.105 1.00 0.00 C ATOM 161 OE1 GLN A 9 -1.217 10.411 -0.892 1.00 0.00 O ATOM 162 NE2 GLN A 9 -1.935 11.200 1.012 1.00 0.00 N ATOM 0 H GLN A 9 -2.693 6.183 0.120 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.315 7.803 0.384 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -2.913 7.629 1.984 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -1.701 8.872 2.222 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.691 8.379 -0.594 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.751 9.232 0.510 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.504 11.076 1.849 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -1.397 12.057 0.884 1.00 0.00 H new ATOM 171 N GLU A 10 -0.984 5.604 2.754 1.00 0.00 N ATOM 172 CA GLU A 10 -0.359 4.909 3.912 1.00 0.00 C ATOM 173 C GLU A 10 0.918 4.199 3.456 1.00 0.00 C ATOM 174 O GLU A 10 1.990 4.435 3.978 1.00 0.00 O ATOM 175 CB GLU A 10 -1.339 3.880 4.477 1.00 0.00 C ATOM 176 CG GLU A 10 -2.368 4.587 5.361 1.00 0.00 C ATOM 177 CD GLU A 10 -3.142 3.549 6.176 1.00 0.00 C ATOM 178 OE1 GLU A 10 -2.544 2.948 7.053 1.00 0.00 O ATOM 179 OE2 GLU A 10 -4.319 3.373 5.908 1.00 0.00 O ATOM 0 H GLU A 10 -1.913 5.269 2.498 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.112 5.639 4.683 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.841 3.356 3.664 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.801 3.129 5.056 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.868 5.289 6.028 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.055 5.167 4.745 1.00 0.00 H new ATOM 186 N LEU A 11 0.812 3.329 2.489 1.00 0.00 N ATOM 187 CA LEU A 11 2.019 2.603 2.006 1.00 0.00 C ATOM 188 C LEU A 11 3.068 3.609 1.526 1.00 0.00 C ATOM 189 O LEU A 11 4.256 3.391 1.657 1.00 0.00 O ATOM 190 CB LEU A 11 1.630 1.681 0.848 1.00 0.00 C ATOM 191 CG LEU A 11 0.437 0.818 1.260 1.00 0.00 C ATOM 192 CD1 LEU A 11 -0.668 0.939 0.210 1.00 0.00 C ATOM 193 CD2 LEU A 11 0.879 -0.643 1.368 1.00 0.00 C ATOM 0 H LEU A 11 -0.058 3.090 2.013 1.00 0.00 H new ATOM 0 HA LEU A 11 2.434 2.010 2.821 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.378 2.272 -0.032 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.474 1.047 0.575 1.00 0.00 H new ATOM 0 HG LEU A 11 0.060 1.157 2.225 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.518 0.324 0.504 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.983 1.980 0.132 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.291 0.600 -0.755 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.029 -1.259 1.662 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.256 -0.981 0.403 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.667 -0.730 2.116 1.00 0.00 H new ATOM 205 N GLN A 12 2.641 4.708 0.968 1.00 0.00 N ATOM 206 CA GLN A 12 3.617 5.723 0.479 1.00 0.00 C ATOM 207 C GLN A 12 4.332 6.360 1.672 1.00 0.00 C ATOM 208 O GLN A 12 5.479 6.749 1.585 1.00 0.00 O ATOM 209 CB GLN A 12 2.879 6.806 -0.310 1.00 0.00 C ATOM 210 CG GLN A 12 2.933 6.476 -1.804 1.00 0.00 C ATOM 211 CD GLN A 12 3.076 7.769 -2.609 1.00 0.00 C ATOM 212 OE1 GLN A 12 2.095 8.407 -2.935 1.00 0.00 O ATOM 213 NE2 GLN A 12 4.266 8.184 -2.948 1.00 0.00 N ATOM 0 H GLN A 12 1.659 4.947 0.829 1.00 0.00 H new ATOM 0 HA GLN A 12 4.349 5.239 -0.168 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.843 6.870 0.022 1.00 0.00 H new ATOM 0 HB3 GLN A 12 3.334 7.779 -0.125 1.00 0.00 H new ATOM 0 HG2 GLN A 12 3.773 5.812 -2.010 1.00 0.00 H new ATOM 0 HG3 GLN A 12 2.028 5.947 -2.103 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.090 7.649 -2.674 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.372 9.044 -3.486 1.00 0.00 H new ATOM 222 N ALA A 13 3.663 6.473 2.787 1.00 0.00 N ATOM 223 CA ALA A 13 4.302 7.084 3.983 1.00 0.00 C ATOM 224 C ALA A 13 5.499 6.234 4.413 1.00 0.00 C ATOM 225 O ALA A 13 6.484 6.740 4.915 1.00 0.00 O ATOM 226 CB ALA A 13 3.282 7.147 5.119 1.00 0.00 C ATOM 0 H ALA A 13 2.699 6.167 2.920 1.00 0.00 H new ATOM 0 HA ALA A 13 4.644 8.091 3.743 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.745 7.594 5.999 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.430 7.752 4.810 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.943 6.139 5.360 1.00 0.00 H new ATOM 232 N LEU A 14 5.423 4.945 4.222 1.00 0.00 N ATOM 233 CA LEU A 14 6.557 4.064 4.620 1.00 0.00 C ATOM 234 C LEU A 14 7.738 4.295 3.674 1.00 0.00 C ATOM 235 O LEU A 14 8.870 3.991 3.994 1.00 0.00 O ATOM 236 CB LEU A 14 6.117 2.600 4.543 1.00 0.00 C ATOM 237 CG LEU A 14 5.429 2.205 5.851 1.00 0.00 C ATOM 238 CD1 LEU A 14 4.057 1.602 5.545 1.00 0.00 C ATOM 239 CD2 LEU A 14 6.286 1.170 6.584 1.00 0.00 C ATOM 0 H LEU A 14 4.625 4.464 3.808 1.00 0.00 H new ATOM 0 HA LEU A 14 6.859 4.298 5.641 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.436 2.457 3.704 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.980 1.959 4.365 1.00 0.00 H new ATOM 0 HG LEU A 14 5.306 3.088 6.478 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.567 1.321 6.477 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.445 2.336 5.021 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.179 0.719 4.918 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.797 0.887 7.516 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.407 0.287 5.956 1.00 0.00 H new ATOM 0 HD23 LEU A 14 7.265 1.597 6.802 1.00 0.00 H new ATOM 251 N GLU A 15 7.481 4.830 2.512 1.00 0.00 N ATOM 252 CA GLU A 15 8.588 5.081 1.546 1.00 0.00 C ATOM 253 C GLU A 15 8.962 6.564 1.573 1.00 0.00 C ATOM 254 O GLU A 15 9.989 6.965 1.062 1.00 0.00 O ATOM 255 CB GLU A 15 8.131 4.700 0.136 1.00 0.00 C ATOM 256 CG GLU A 15 9.351 4.565 -0.777 1.00 0.00 C ATOM 257 CD GLU A 15 9.119 5.353 -2.069 1.00 0.00 C ATOM 258 OE1 GLU A 15 8.063 5.951 -2.195 1.00 0.00 O ATOM 259 OE2 GLU A 15 10.003 5.345 -2.910 1.00 0.00 O ATOM 0 H GLU A 15 6.553 5.104 2.190 1.00 0.00 H new ATOM 0 HA GLU A 15 9.454 4.481 1.824 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.578 3.761 0.163 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.453 5.458 -0.255 1.00 0.00 H new ATOM 0 HG2 GLU A 15 10.241 4.936 -0.268 1.00 0.00 H new ATOM 0 HG3 GLU A 15 9.530 3.515 -1.007 1.00 0.00 H new ATOM 266 N ALA A 16 8.135 7.383 2.162 1.00 0.00 N ATOM 267 CA ALA A 16 8.440 8.840 2.219 1.00 0.00 C ATOM 268 C ALA A 16 9.546 9.093 3.244 1.00 0.00 C ATOM 269 O ALA A 16 10.101 10.171 3.319 1.00 0.00 O ATOM 270 CB ALA A 16 7.181 9.607 2.626 1.00 0.00 C ATOM 0 H ALA A 16 7.260 7.106 2.607 1.00 0.00 H new ATOM 0 HA ALA A 16 8.773 9.180 1.238 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.402 10.673 2.668 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.394 9.429 1.894 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.848 9.266 3.607 1.00 0.00 H new ATOM 276 N ARG A 17 9.872 8.109 4.036 1.00 0.00 N ATOM 277 CA ARG A 17 10.942 8.298 5.054 1.00 0.00 C ATOM 278 C ARG A 17 11.828 7.052 5.100 1.00 0.00 C ATOM 279 O ARG A 17 12.171 6.561 6.157 1.00 0.00 O ATOM 280 CB ARG A 17 10.305 8.524 6.427 1.00 0.00 C ATOM 281 CG ARG A 17 10.419 10.002 6.803 1.00 0.00 C ATOM 282 CD ARG A 17 11.729 10.236 7.556 1.00 0.00 C ATOM 283 NE ARG A 17 12.126 11.666 7.429 1.00 0.00 N ATOM 284 CZ ARG A 17 11.735 12.533 8.323 1.00 0.00 C ATOM 285 NH1 ARG A 17 10.616 12.347 8.967 1.00 0.00 N ATOM 286 NH2 ARG A 17 12.465 13.586 8.571 1.00 0.00 N ATOM 0 H ARG A 17 9.444 7.183 4.022 1.00 0.00 H new ATOM 0 HA ARG A 17 11.548 9.164 4.788 1.00 0.00 H new ATOM 0 HB2 ARG A 17 9.258 8.222 6.408 1.00 0.00 H new ATOM 0 HB3 ARG A 17 10.801 7.907 7.176 1.00 0.00 H new ATOM 0 HG2 ARG A 17 10.387 10.620 5.906 1.00 0.00 H new ATOM 0 HG3 ARG A 17 9.573 10.297 7.423 1.00 0.00 H new ATOM 0 HD2 ARG A 17 11.609 9.973 8.607 1.00 0.00 H new ATOM 0 HD3 ARG A 17 12.512 9.593 7.154 1.00 0.00 H new ATOM 0 HE ARG A 17 12.703 11.968 6.644 1.00 0.00 H new ATOM 0 HH11 ARG A 17 10.046 11.524 8.772 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.311 13.025 9.666 1.00 0.00 H new ATOM 0 HH21 ARG A 17 13.340 13.731 8.067 1.00 0.00 H new ATOM 0 HH22 ARG A 17 12.161 14.264 9.269 1.00 0.00 H new ATOM 300 N GLY A 18 12.201 6.538 3.961 1.00 0.00 N ATOM 301 CA GLY A 18 13.064 5.325 3.939 1.00 0.00 C ATOM 302 C GLY A 18 13.719 5.191 2.564 1.00 0.00 C ATOM 303 O GLY A 18 13.282 5.783 1.598 1.00 0.00 O ATOM 0 H GLY A 18 11.945 6.906 3.045 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.829 5.395 4.713 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.469 4.438 4.158 1.00 0.00 H new ATOM 307 N THR A 19 14.765 4.418 2.468 1.00 0.00 N ATOM 308 CA THR A 19 15.446 4.248 1.154 1.00 0.00 C ATOM 309 C THR A 19 15.596 2.757 0.850 1.00 0.00 C ATOM 310 O THR A 19 16.609 2.314 0.346 1.00 0.00 O ATOM 311 CB THR A 19 16.829 4.902 1.206 1.00 0.00 C ATOM 312 OG1 THR A 19 17.430 4.834 -0.080 1.00 0.00 O ATOM 313 CG2 THR A 19 17.705 4.168 2.221 1.00 0.00 C ATOM 0 H THR A 19 15.177 3.897 3.242 1.00 0.00 H new ATOM 0 HA THR A 19 14.852 4.721 0.372 1.00 0.00 H new ATOM 0 HB THR A 19 16.728 5.945 1.506 1.00 0.00 H new ATOM 0 HG1 THR A 19 17.457 3.901 -0.380 1.00 0.00 H new ATOM 0 HG21 THR A 19 18.689 4.635 2.257 1.00 0.00 H new ATOM 0 HG22 THR A 19 17.242 4.221 3.206 1.00 0.00 H new ATOM 0 HG23 THR A 19 17.809 3.124 1.924 1.00 0.00 H new ATOM 321 N ASP A 20 14.594 1.979 1.155 1.00 0.00 N ATOM 322 CA ASP A 20 14.676 0.517 0.886 1.00 0.00 C ATOM 323 C ASP A 20 13.264 -0.048 0.724 1.00 0.00 C ATOM 324 O ASP A 20 12.747 -0.714 1.598 1.00 0.00 O ATOM 325 CB ASP A 20 15.374 -0.177 2.057 1.00 0.00 C ATOM 326 CG ASP A 20 14.986 0.516 3.365 1.00 0.00 C ATOM 327 OD1 ASP A 20 13.878 0.292 3.824 1.00 0.00 O ATOM 328 OD2 ASP A 20 15.802 1.258 3.884 1.00 0.00 O ATOM 0 H ASP A 20 13.721 2.294 1.579 1.00 0.00 H new ATOM 0 HA ASP A 20 15.244 0.344 -0.028 1.00 0.00 H new ATOM 0 HB2 ASP A 20 15.090 -1.229 2.092 1.00 0.00 H new ATOM 0 HB3 ASP A 20 16.455 -0.143 1.922 1.00 0.00 H new ATOM 333 N SER A 21 12.635 0.215 -0.388 1.00 0.00 N ATOM 334 CA SER A 21 11.257 -0.305 -0.606 1.00 0.00 C ATOM 335 C SER A 21 10.751 0.153 -1.975 1.00 0.00 C ATOM 336 O SER A 21 9.582 0.431 -2.154 1.00 0.00 O ATOM 337 CB SER A 21 10.331 0.233 0.485 1.00 0.00 C ATOM 338 OG SER A 21 9.295 -0.710 0.728 1.00 0.00 O ATOM 0 H SER A 21 13.017 0.768 -1.155 1.00 0.00 H new ATOM 0 HA SER A 21 11.269 -1.394 -0.568 1.00 0.00 H new ATOM 0 HB2 SER A 21 10.895 0.415 1.400 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.905 1.188 0.178 1.00 0.00 H new ATOM 0 HG SER A 21 8.700 -0.369 1.428 1.00 0.00 H new ATOM 344 N ASN A 22 11.622 0.233 -2.944 1.00 0.00 N ATOM 345 CA ASN A 22 11.187 0.671 -4.300 1.00 0.00 C ATOM 346 C ASN A 22 11.082 -0.547 -5.219 1.00 0.00 C ATOM 347 O ASN A 22 11.162 -0.437 -6.426 1.00 0.00 O ATOM 348 CB ASN A 22 12.209 1.656 -4.872 1.00 0.00 C ATOM 349 CG ASN A 22 11.971 3.044 -4.275 1.00 0.00 C ATOM 350 OD1 ASN A 22 12.210 3.265 -3.105 1.00 0.00 O ATOM 351 ND2 ASN A 22 11.506 3.996 -5.037 1.00 0.00 N ATOM 0 H ASN A 22 12.614 0.014 -2.855 1.00 0.00 H new ATOM 0 HA ASN A 22 10.215 1.158 -4.230 1.00 0.00 H new ATOM 0 HB2 ASN A 22 13.221 1.320 -4.645 1.00 0.00 H new ATOM 0 HB3 ASN A 22 12.123 1.696 -5.958 1.00 0.00 H new ATOM 0 HD21 ASN A 22 11.343 4.926 -4.650 1.00 0.00 H new ATOM 0 HD22 ASN A 22 11.305 3.811 -6.020 1.00 0.00 H new ATOM 358 N ALA A 23 10.905 -1.707 -4.653 1.00 0.00 N ATOM 359 CA ALA A 23 10.796 -2.934 -5.481 1.00 0.00 C ATOM 360 C ALA A 23 9.530 -3.700 -5.092 1.00 0.00 C ATOM 361 O ALA A 23 8.794 -4.174 -5.935 1.00 0.00 O ATOM 362 CB ALA A 23 12.021 -3.813 -5.234 1.00 0.00 C ATOM 0 H ALA A 23 10.831 -1.856 -3.647 1.00 0.00 H new ATOM 0 HA ALA A 23 10.744 -2.664 -6.536 1.00 0.00 H new ATOM 0 HB1 ALA A 23 11.948 -4.717 -5.839 1.00 0.00 H new ATOM 0 HB2 ALA A 23 12.923 -3.265 -5.507 1.00 0.00 H new ATOM 0 HB3 ALA A 23 12.067 -4.085 -4.179 1.00 0.00 H new ATOM 368 N GLU A 24 9.272 -3.826 -3.818 1.00 0.00 N ATOM 369 CA GLU A 24 8.060 -4.560 -3.368 1.00 0.00 C ATOM 370 C GLU A 24 6.810 -3.721 -3.652 1.00 0.00 C ATOM 371 O GLU A 24 5.700 -4.140 -3.393 1.00 0.00 O ATOM 372 CB GLU A 24 8.162 -4.830 -1.865 1.00 0.00 C ATOM 373 CG GLU A 24 9.330 -5.782 -1.594 1.00 0.00 C ATOM 374 CD GLU A 24 8.933 -6.782 -0.506 1.00 0.00 C ATOM 375 OE1 GLU A 24 8.404 -6.348 0.505 1.00 0.00 O ATOM 376 OE2 GLU A 24 9.163 -7.963 -0.703 1.00 0.00 O ATOM 0 H GLU A 24 9.853 -3.450 -3.069 1.00 0.00 H new ATOM 0 HA GLU A 24 7.988 -5.504 -3.907 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.310 -3.894 -1.326 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.232 -5.265 -1.499 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.601 -6.311 -2.508 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.208 -5.217 -1.281 1.00 0.00 H new ATOM 383 N LEU A 25 6.980 -2.537 -4.175 1.00 0.00 N ATOM 384 CA LEU A 25 5.802 -1.673 -4.467 1.00 0.00 C ATOM 385 C LEU A 25 4.760 -2.461 -5.266 1.00 0.00 C ATOM 386 O LEU A 25 3.590 -2.137 -5.262 1.00 0.00 O ATOM 387 CB LEU A 25 6.252 -0.457 -5.280 1.00 0.00 C ATOM 388 CG LEU A 25 6.921 0.558 -4.353 1.00 0.00 C ATOM 389 CD1 LEU A 25 7.703 1.574 -5.189 1.00 0.00 C ATOM 390 CD2 LEU A 25 5.850 1.287 -3.539 1.00 0.00 C ATOM 0 H LEU A 25 7.885 -2.131 -4.413 1.00 0.00 H new ATOM 0 HA LEU A 25 5.359 -1.344 -3.527 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.947 -0.765 -6.061 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.396 -0.002 -5.777 1.00 0.00 H new ATOM 0 HG LEU A 25 7.602 0.040 -3.678 1.00 0.00 H new ATOM 0 HD11 LEU A 25 8.180 2.298 -4.529 1.00 0.00 H new ATOM 0 HD12 LEU A 25 8.465 1.056 -5.771 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.021 2.092 -5.863 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.326 2.011 -2.878 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.169 1.805 -4.215 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.291 0.565 -2.944 1.00 0.00 H new ATOM 402 N ARG A 26 5.173 -3.491 -5.952 1.00 0.00 N ATOM 403 CA ARG A 26 4.200 -4.289 -6.746 1.00 0.00 C ATOM 404 C ARG A 26 3.636 -5.417 -5.881 1.00 0.00 C ATOM 405 O ARG A 26 2.491 -5.802 -6.013 1.00 0.00 O ATOM 406 CB ARG A 26 4.904 -4.886 -7.967 1.00 0.00 C ATOM 407 CG ARG A 26 5.254 -3.769 -8.951 1.00 0.00 C ATOM 408 CD ARG A 26 3.975 -3.250 -9.612 1.00 0.00 C ATOM 409 NE ARG A 26 3.780 -1.815 -9.260 1.00 0.00 N ATOM 410 CZ ARG A 26 4.747 -0.960 -9.451 1.00 0.00 C ATOM 411 NH1 ARG A 26 5.660 -1.198 -10.352 1.00 0.00 N ATOM 412 NH2 ARG A 26 4.800 0.134 -8.740 1.00 0.00 N ATOM 0 H ARG A 26 6.140 -3.813 -5.996 1.00 0.00 H new ATOM 0 HA ARG A 26 3.386 -3.643 -7.075 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.809 -5.410 -7.658 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.259 -5.621 -8.449 1.00 0.00 H new ATOM 0 HG2 ARG A 26 5.762 -2.957 -8.430 1.00 0.00 H new ATOM 0 HG3 ARG A 26 5.943 -4.141 -9.710 1.00 0.00 H new ATOM 0 HD2 ARG A 26 4.040 -3.364 -10.694 1.00 0.00 H new ATOM 0 HD3 ARG A 26 3.118 -3.836 -9.281 1.00 0.00 H new ATOM 0 HE ARG A 26 2.891 -1.501 -8.870 1.00 0.00 H new ATOM 0 HH11 ARG A 26 5.618 -2.053 -10.907 1.00 0.00 H new ATOM 0 HH12 ARG A 26 6.416 -0.529 -10.501 1.00 0.00 H new ATOM 0 HH21 ARG A 26 4.086 0.320 -8.036 1.00 0.00 H new ATOM 0 HH22 ARG A 26 5.556 0.803 -8.889 1.00 0.00 H new ATOM 426 N ALA A 27 4.433 -5.956 -5.001 1.00 0.00 N ATOM 427 CA ALA A 27 3.950 -7.062 -4.134 1.00 0.00 C ATOM 428 C ALA A 27 3.006 -6.512 -3.060 1.00 0.00 C ATOM 429 O ALA A 27 2.246 -7.244 -2.460 1.00 0.00 O ATOM 430 CB ALA A 27 5.144 -7.739 -3.460 1.00 0.00 C ATOM 0 H ALA A 27 5.401 -5.676 -4.846 1.00 0.00 H new ATOM 0 HA ALA A 27 3.413 -7.786 -4.746 1.00 0.00 H new ATOM 0 HB1 ALA A 27 4.791 -8.550 -2.824 1.00 0.00 H new ATOM 0 HB2 ALA A 27 5.813 -8.140 -4.222 1.00 0.00 H new ATOM 0 HB3 ALA A 27 5.681 -7.010 -2.853 1.00 0.00 H new ATOM 436 N MET A 28 3.049 -5.231 -2.808 1.00 0.00 N ATOM 437 CA MET A 28 2.154 -4.651 -1.766 1.00 0.00 C ATOM 438 C MET A 28 0.697 -4.733 -2.231 1.00 0.00 C ATOM 439 O MET A 28 -0.215 -4.804 -1.433 1.00 0.00 O ATOM 440 CB MET A 28 2.534 -3.187 -1.521 1.00 0.00 C ATOM 441 CG MET A 28 2.038 -2.325 -2.685 1.00 0.00 C ATOM 442 SD MET A 28 2.599 -0.619 -2.456 1.00 0.00 S ATOM 443 CE MET A 28 1.588 0.127 -3.759 1.00 0.00 C ATOM 0 H MET A 28 3.662 -4.564 -3.276 1.00 0.00 H new ATOM 0 HA MET A 28 2.267 -5.215 -0.840 1.00 0.00 H new ATOM 0 HB2 MET A 28 2.096 -2.839 -0.585 1.00 0.00 H new ATOM 0 HB3 MET A 28 3.615 -3.093 -1.421 1.00 0.00 H new ATOM 0 HG2 MET A 28 2.414 -2.719 -3.629 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.950 -2.357 -2.737 1.00 0.00 H new ATOM 0 HE1 MET A 28 1.778 1.200 -3.797 1.00 0.00 H new ATOM 0 HE2 MET A 28 1.843 -0.321 -4.719 1.00 0.00 H new ATOM 0 HE3 MET A 28 0.533 -0.048 -3.546 1.00 0.00 H new ATOM 453 N GLU A 29 0.473 -4.717 -3.517 1.00 0.00 N ATOM 454 CA GLU A 29 -0.925 -4.787 -4.032 1.00 0.00 C ATOM 455 C GLU A 29 -1.596 -6.071 -3.539 1.00 0.00 C ATOM 456 O GLU A 29 -2.764 -6.081 -3.202 1.00 0.00 O ATOM 457 CB GLU A 29 -0.904 -4.779 -5.562 1.00 0.00 C ATOM 458 CG GLU A 29 -0.917 -3.335 -6.065 1.00 0.00 C ATOM 459 CD GLU A 29 -0.899 -3.326 -7.595 1.00 0.00 C ATOM 460 OE1 GLU A 29 0.061 -3.824 -8.159 1.00 0.00 O ATOM 461 OE2 GLU A 29 -1.845 -2.821 -8.176 1.00 0.00 O ATOM 0 H GLU A 29 1.197 -4.659 -4.233 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.486 -3.926 -3.668 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.015 -5.294 -5.927 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.768 -5.319 -5.951 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -1.804 -2.819 -5.698 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -0.052 -2.796 -5.678 1.00 0.00 H new ATOM 468 N ALA A 30 -0.872 -7.154 -3.496 1.00 0.00 N ATOM 469 CA ALA A 30 -1.470 -8.433 -3.030 1.00 0.00 C ATOM 470 C ALA A 30 -2.099 -8.237 -1.648 1.00 0.00 C ATOM 471 O ALA A 30 -3.261 -8.526 -1.437 1.00 0.00 O ATOM 472 CB ALA A 30 -0.374 -9.495 -2.945 1.00 0.00 C ATOM 0 H ALA A 30 0.111 -7.207 -3.764 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.241 -8.752 -3.732 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -0.805 -10.436 -2.604 1.00 0.00 H new ATOM 0 HB2 ALA A 30 0.073 -9.636 -3.929 1.00 0.00 H new ATOM 0 HB3 ALA A 30 0.393 -9.171 -2.241 1.00 0.00 H new ATOM 478 N LYS A 31 -1.341 -7.753 -0.704 1.00 0.00 N ATOM 479 CA LYS A 31 -1.892 -7.544 0.664 1.00 0.00 C ATOM 480 C LYS A 31 -3.080 -6.580 0.605 1.00 0.00 C ATOM 481 O LYS A 31 -4.044 -6.724 1.330 1.00 0.00 O ATOM 482 CB LYS A 31 -0.804 -6.959 1.567 1.00 0.00 C ATOM 483 CG LYS A 31 -0.099 -8.092 2.315 1.00 0.00 C ATOM 484 CD LYS A 31 1.227 -8.416 1.623 1.00 0.00 C ATOM 485 CE LYS A 31 2.354 -7.618 2.280 1.00 0.00 C ATOM 486 NZ LYS A 31 2.748 -6.490 1.390 1.00 0.00 N ATOM 0 H LYS A 31 -0.362 -7.493 -0.821 1.00 0.00 H new ATOM 0 HA LYS A 31 -2.227 -8.500 1.066 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -0.084 -6.399 0.971 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.243 -6.258 2.277 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.081 -7.802 3.350 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.735 -8.977 2.338 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.435 -9.484 1.693 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.165 -8.172 0.562 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.027 -7.235 3.247 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.211 -8.265 2.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 3.590 -6.019 1.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 2.963 -6.856 0.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.967 -5.806 1.329 1.00 0.00 H new ATOM 500 N LEU A 32 -3.017 -5.597 -0.250 1.00 0.00 N ATOM 501 CA LEU A 32 -4.141 -4.624 -0.351 1.00 0.00 C ATOM 502 C LEU A 32 -5.452 -5.373 -0.605 1.00 0.00 C ATOM 503 O LEU A 32 -6.446 -5.144 0.055 1.00 0.00 O ATOM 504 CB LEU A 32 -3.874 -3.656 -1.506 1.00 0.00 C ATOM 505 CG LEU A 32 -5.065 -2.709 -1.664 1.00 0.00 C ATOM 506 CD1 LEU A 32 -4.713 -1.342 -1.075 1.00 0.00 C ATOM 507 CD2 LEU A 32 -5.397 -2.553 -3.150 1.00 0.00 C ATOM 0 H LEU A 32 -2.236 -5.425 -0.883 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.220 -4.066 0.582 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.965 -3.086 -1.314 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.712 -4.211 -2.430 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.927 -3.119 -1.138 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.562 -0.668 -1.188 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.475 -1.452 -0.017 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -3.851 -0.931 -1.600 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.246 -1.878 -3.264 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.534 -2.143 -3.674 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.648 -3.527 -3.571 1.00 0.00 H new ATOM 519 N LYS A 33 -5.464 -6.261 -1.562 1.00 0.00 N ATOM 520 CA LYS A 33 -6.712 -7.017 -1.862 1.00 0.00 C ATOM 521 C LYS A 33 -7.105 -7.873 -0.655 1.00 0.00 C ATOM 522 O LYS A 33 -8.257 -8.212 -0.474 1.00 0.00 O ATOM 523 CB LYS A 33 -6.481 -7.922 -3.075 1.00 0.00 C ATOM 524 CG LYS A 33 -7.751 -7.968 -3.926 1.00 0.00 C ATOM 525 CD LYS A 33 -7.477 -8.747 -5.213 1.00 0.00 C ATOM 526 CE LYS A 33 -6.720 -7.855 -6.198 1.00 0.00 C ATOM 527 NZ LYS A 33 -5.280 -8.236 -6.205 1.00 0.00 N ATOM 0 H LYS A 33 -4.663 -6.495 -2.149 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.515 -6.312 -2.079 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.647 -7.548 -3.668 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -6.214 -8.927 -2.747 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.558 -8.441 -3.367 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.078 -6.956 -4.164 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -6.893 -9.641 -4.992 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -8.416 -9.081 -5.655 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -7.140 -7.961 -7.198 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -6.829 -6.808 -5.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.694 -7.378 -6.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.058 -8.772 -5.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.081 -8.825 -7.039 1.00 0.00 H new ATOM 541 N ALA A 34 -6.159 -8.228 0.170 1.00 0.00 N ATOM 542 CA ALA A 34 -6.486 -9.065 1.360 1.00 0.00 C ATOM 543 C ALA A 34 -7.125 -8.193 2.443 1.00 0.00 C ATOM 544 O ALA A 34 -7.908 -8.659 3.247 1.00 0.00 O ATOM 545 CB ALA A 34 -5.206 -9.698 1.907 1.00 0.00 C ATOM 0 H ALA A 34 -5.176 -7.976 0.073 1.00 0.00 H new ATOM 0 HA ALA A 34 -7.184 -9.849 1.068 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.446 -10.310 2.777 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.752 -10.323 1.138 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -4.507 -8.913 2.197 1.00 0.00 H new ATOM 551 N GLU A 35 -6.796 -6.930 2.474 1.00 0.00 N ATOM 552 CA GLU A 35 -7.381 -6.032 3.509 1.00 0.00 C ATOM 553 C GLU A 35 -8.819 -5.671 3.129 1.00 0.00 C ATOM 554 O GLU A 35 -9.686 -5.568 3.975 1.00 0.00 O ATOM 555 CB GLU A 35 -6.543 -4.756 3.607 1.00 0.00 C ATOM 556 CG GLU A 35 -6.890 -4.015 4.900 1.00 0.00 C ATOM 557 CD GLU A 35 -7.065 -2.524 4.604 1.00 0.00 C ATOM 558 OE1 GLU A 35 -7.381 -2.199 3.471 1.00 0.00 O ATOM 559 OE2 GLU A 35 -6.878 -1.734 5.514 1.00 0.00 O ATOM 0 H GLU A 35 -6.147 -6.482 1.827 1.00 0.00 H new ATOM 0 HA GLU A 35 -7.382 -6.544 4.471 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -5.482 -5.003 3.591 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -6.734 -4.116 2.746 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -7.806 -4.421 5.330 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -6.101 -4.160 5.637 1.00 0.00 H new ATOM 566 N ILE A 36 -9.082 -5.473 1.866 1.00 0.00 N ATOM 567 CA ILE A 36 -10.466 -5.114 1.443 1.00 0.00 C ATOM 568 C ILE A 36 -11.463 -6.085 2.077 1.00 0.00 C ATOM 569 O ILE A 36 -12.565 -5.714 2.433 1.00 0.00 O ATOM 570 CB ILE A 36 -10.575 -5.195 -0.081 1.00 0.00 C ATOM 571 CG1 ILE A 36 -9.638 -4.164 -0.715 1.00 0.00 C ATOM 572 CG2 ILE A 36 -12.015 -4.898 -0.504 1.00 0.00 C ATOM 573 CD1 ILE A 36 -9.622 -4.357 -2.233 1.00 0.00 C ATOM 0 H ILE A 36 -8.401 -5.544 1.110 1.00 0.00 H new ATOM 0 HA ILE A 36 -10.690 -4.098 1.769 1.00 0.00 H new ATOM 0 HB ILE A 36 -10.295 -6.195 -0.413 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -9.970 -3.155 -0.469 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -8.631 -4.275 -0.313 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -12.094 -4.955 -1.590 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -12.685 -5.629 -0.052 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -12.293 -3.898 -0.172 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -8.955 -3.623 -2.686 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -9.270 -5.361 -2.468 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -10.629 -4.224 -2.627 1.00 0.00 H new ATOM 585 N GLN A 37 -11.087 -7.325 2.220 1.00 0.00 N ATOM 586 CA GLN A 37 -12.013 -8.320 2.831 1.00 0.00 C ATOM 587 C GLN A 37 -12.542 -7.776 4.159 1.00 0.00 C ATOM 588 O GLN A 37 -13.730 -7.586 4.334 1.00 0.00 O ATOM 589 CB GLN A 37 -11.261 -9.629 3.079 1.00 0.00 C ATOM 590 CG GLN A 37 -12.187 -10.813 2.790 1.00 0.00 C ATOM 591 CD GLN A 37 -11.469 -11.813 1.881 1.00 0.00 C ATOM 592 OE1 GLN A 37 -11.399 -12.987 2.187 1.00 0.00 O ATOM 593 NE2 GLN A 37 -10.930 -11.394 0.770 1.00 0.00 N ATOM 0 H GLN A 37 -10.178 -7.693 1.940 1.00 0.00 H new ATOM 0 HA GLN A 37 -12.849 -8.503 2.155 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -10.378 -9.680 2.441 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -10.912 -9.670 4.111 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -12.478 -11.297 3.722 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -13.103 -10.464 2.313 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -10.989 -10.408 0.514 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -10.449 -12.052 0.157 1.00 0.00 H new ATOM 602 N LYS A 38 -11.671 -7.524 5.097 1.00 0.00 N ATOM 603 CA LYS A 38 -12.126 -6.993 6.413 1.00 0.00 C ATOM 604 C LYS A 38 -13.040 -5.787 6.189 1.00 0.00 C ATOM 605 O LYS A 38 -14.228 -5.857 6.434 1.00 0.00 O ATOM 606 CB LYS A 38 -10.910 -6.565 7.239 1.00 0.00 C ATOM 607 CG LYS A 38 -11.346 -6.273 8.675 1.00 0.00 C ATOM 608 CD LYS A 38 -10.372 -6.938 9.650 1.00 0.00 C ATOM 609 CE LYS A 38 -10.943 -6.868 11.068 1.00 0.00 C ATOM 610 NZ LYS A 38 -9.901 -6.348 11.998 1.00 0.00 N ATOM 0 H LYS A 38 -10.664 -7.663 5.009 1.00 0.00 H new ATOM 0 HA LYS A 38 -12.674 -7.769 6.947 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -10.156 -7.352 7.230 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -10.452 -5.679 6.799 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -11.371 -5.197 8.847 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -12.356 -6.646 8.842 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -10.207 -7.977 9.364 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -9.404 -6.439 9.611 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -11.819 -6.220 11.087 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -11.271 -7.857 11.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -10.289 -6.300 12.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -9.078 -6.983 11.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -9.609 -5.397 11.695 1.00 0.00 H new HETATM 624 N NH2 A 39 -12.534 -4.676 5.730 1.00 0.00 N TER 627 NH2 A 39