USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=13 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 25 THR OG1 : rot 74:sc= 1.21 USER MOD Set 1.2: A 26 ASN : amide:sc= 1.94 K(o=3.1,f=-1.5) USER MOD Single : A 1 CSU OD2 : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0.00682 USER MOD Single : A 3 ASN : amide:sc= -0.0978 K(o=-0.098,f=-3.2!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0365 USER MOD Single : A 7 CSU OD2 : rot 180:sc= -0.749 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= 0.552 K(o=0.55,f=-4.1!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 21 THR OG1 : rot 17:sc= 1.01 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.13 USER MOD ----------------------------------------------------------------- HETATM 1 N CSU A 1 -19.760 -9.058 -6.351 1.00 1.00 N HETATM 2 CA CSU A 1 -19.315 -8.973 -7.735 1.00 1.00 C HETATM 3 CB CSU A 1 -20.130 -7.924 -8.498 1.00 1.00 C HETATM 4 SG CSU A 1 -19.396 -7.725 -10.140 1.00 1.00 S HETATM 5 S CSU A 1 -20.687 -6.324 -10.847 1.00 1.00 S HETATM 6 C CSU A 1 -17.818 -8.674 -7.762 1.00 1.00 C HETATM 7 O CSU A 1 -17.020 -9.548 -8.096 1.00 1.00 O HETATM 8 OD1 CSU A 1 -21.997 -6.922 -11.029 1.00 1.00 O HETATM 9 OD2 CSU A 1 -20.520 -5.100 -10.088 1.00 1.00 O HETATM 10 OD3 CSU A 1 -20.081 -6.091 -12.204 1.00 1.00 O HETATM 0 HD2 CSU A 1 -21.140 -4.419 -10.425 1.00 1.00 H new HETATM 0 HB3 CSU A 1 -21.170 -8.238 -8.582 1.00 1.00 H new HETATM 0 HB2 CSU A 1 -20.126 -6.975 -7.962 1.00 1.00 H new HETATM 0 HA CSU A 1 -19.481 -9.925 -8.238 1.00 1.00 H new HETATM 0 H2 CSU A 1 -19.313 -9.714 -5.711 1.00 1.00 H new HETATM 0 H CSU A 1 -20.519 -8.461 -6.022 1.00 1.00 H new ATOM 18 N SER A 2 -17.442 -7.464 -7.340 1.00 1.00 N ATOM 19 CA SER A 2 -16.065 -7.098 -7.040 1.00 1.00 C ATOM 20 C SER A 2 -15.630 -7.775 -5.737 1.00 1.00 C ATOM 21 O SER A 2 -14.519 -8.290 -5.636 1.00 1.00 O ATOM 22 CB SER A 2 -15.967 -5.573 -6.928 1.00 1.00 C ATOM 23 OG SER A 2 -16.796 -4.970 -7.905 1.00 1.00 O ATOM 0 H SER A 2 -18.103 -6.700 -7.196 1.00 1.00 H new ATOM 0 HA SER A 2 -15.401 -7.433 -7.837 1.00 1.00 H new ATOM 0 HB2 SER A 2 -16.269 -5.251 -5.931 1.00 1.00 H new ATOM 0 HB3 SER A 2 -14.934 -5.254 -7.066 1.00 1.00 H new ATOM 0 HG SER A 2 -16.733 -3.995 -7.831 1.00 1.00 H new ATOM 29 N ASN A 3 -16.548 -7.799 -4.760 1.00 1.00 N ATOM 30 CA ASN A 3 -16.439 -8.509 -3.488 1.00 1.00 C ATOM 31 C ASN A 3 -15.475 -7.773 -2.560 1.00 1.00 C ATOM 32 O ASN A 3 -14.259 -7.864 -2.712 1.00 1.00 O ATOM 33 CB ASN A 3 -16.065 -9.992 -3.667 1.00 1.00 C ATOM 34 CG ASN A 3 -16.768 -10.606 -4.871 1.00 1.00 C ATOM 35 OD1 ASN A 3 -17.985 -10.778 -4.875 1.00 1.00 O ATOM 36 ND2 ASN A 3 -16.015 -10.838 -5.940 1.00 1.00 N ATOM 0 H ASN A 3 -17.431 -7.296 -4.845 1.00 1.00 H new ATOM 0 HA ASN A 3 -17.424 -8.515 -3.021 1.00 1.00 H new ATOM 0 HB2 ASN A 3 -14.986 -10.083 -3.789 1.00 1.00 H new ATOM 0 HB3 ASN A 3 -16.332 -10.546 -2.767 1.00 1.00 H new ATOM 0 HD21 ASN A 3 -16.444 -11.171 -6.803 1.00 1.00 H new ATOM 0 HD22 ASN A 3 -15.008 -10.683 -5.898 1.00 1.00 H new ATOM 43 N LEU A 4 -16.025 -7.025 -1.597 1.00 1.00 N ATOM 44 CA LEU A 4 -15.265 -6.157 -0.702 1.00 1.00 C ATOM 45 C LEU A 4 -14.046 -6.862 -0.106 1.00 1.00 C ATOM 46 O LEU A 4 -12.963 -6.285 -0.098 1.00 1.00 O ATOM 47 CB LEU A 4 -16.173 -5.596 0.406 1.00 1.00 C ATOM 48 CG LEU A 4 -16.869 -4.269 0.052 1.00 1.00 C ATOM 49 CD1 LEU A 4 -15.877 -3.097 0.026 1.00 1.00 C ATOM 50 CD2 LEU A 4 -17.650 -4.336 -1.266 1.00 1.00 C ATOM 0 H LEU A 4 -17.029 -7.008 -1.418 1.00 1.00 H new ATOM 0 HA LEU A 4 -14.888 -5.327 -1.299 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -16.935 -6.338 0.644 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -15.577 -5.450 1.307 1.00 1.00 H new ATOM 0 HG LEU A 4 -17.593 -4.094 0.847 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -16.406 -2.178 -0.228 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -15.414 -2.990 1.007 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -15.106 -3.289 -0.720 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -18.118 -3.371 -1.461 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -16.968 -4.580 -2.081 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -18.420 -5.105 -1.194 1.00 1.00 H new ATOM 62 N SER A 5 -14.211 -8.098 0.377 1.00 1.00 N ATOM 63 CA SER A 5 -13.107 -8.882 0.921 1.00 1.00 C ATOM 64 C SER A 5 -11.966 -8.985 -0.101 1.00 1.00 C ATOM 65 O SER A 5 -10.857 -8.509 0.139 1.00 1.00 O ATOM 66 CB SER A 5 -13.614 -10.261 1.369 1.00 1.00 C ATOM 67 OG SER A 5 -12.574 -10.980 1.998 1.00 1.00 O ATOM 0 H SER A 5 -15.111 -8.578 0.400 1.00 1.00 H new ATOM 0 HA SER A 5 -12.703 -8.379 1.800 1.00 1.00 H new ATOM 0 HB2 SER A 5 -14.452 -10.143 2.056 1.00 1.00 H new ATOM 0 HB3 SER A 5 -13.983 -10.819 0.508 1.00 1.00 H new ATOM 0 HG SER A 5 -12.907 -11.857 2.281 1.00 1.00 H new ATOM 73 N THR A 6 -12.247 -9.573 -1.266 1.00 1.00 N ATOM 74 CA THR A 6 -11.286 -9.730 -2.341 1.00 1.00 C ATOM 75 C THR A 6 -10.647 -8.386 -2.699 1.00 1.00 C ATOM 76 O THR A 6 -9.426 -8.284 -2.791 1.00 1.00 O ATOM 77 CB THR A 6 -12.014 -10.360 -3.536 1.00 1.00 C ATOM 78 OG1 THR A 6 -12.877 -11.377 -3.063 1.00 1.00 O ATOM 79 CG2 THR A 6 -11.037 -10.956 -4.553 1.00 1.00 C ATOM 0 H THR A 6 -13.166 -9.957 -1.485 1.00 1.00 H new ATOM 0 HA THR A 6 -10.470 -10.383 -2.033 1.00 1.00 H new ATOM 0 HB THR A 6 -12.579 -9.576 -4.040 1.00 1.00 H new ATOM 0 HG1 THR A 6 -13.348 -11.784 -3.820 1.00 1.00 H new ATOM 0 HG21 THR A 6 -11.595 -11.391 -5.382 1.00 1.00 H new ATOM 0 HG22 THR A 6 -10.380 -10.172 -4.930 1.00 1.00 H new ATOM 0 HG23 THR A 6 -10.439 -11.730 -4.072 1.00 1.00 H new HETATM 87 N CSU A 7 -11.473 -7.354 -2.881 1.00 1.00 N HETATM 88 CA CSU A 7 -11.012 -6.018 -3.229 1.00 1.00 C HETATM 89 CB CSU A 7 -12.211 -5.077 -3.380 1.00 1.00 C HETATM 90 SG CSU A 7 -11.607 -3.410 -3.744 1.00 1.00 S HETATM 91 S CSU A 7 -13.413 -2.490 -3.880 1.00 1.00 S HETATM 92 C CSU A 7 -10.024 -5.481 -2.194 1.00 1.00 C HETATM 93 O CSU A 7 -8.920 -5.067 -2.547 1.00 1.00 O HETATM 94 OD1 CSU A 7 -14.110 -2.965 -5.062 1.00 1.00 O HETATM 95 OD2 CSU A 7 -14.051 -2.503 -2.578 1.00 1.00 O HETATM 96 OD3 CSU A 7 -12.956 -1.080 -4.136 1.00 1.00 O HETATM 0 HD2 CSU A 7 -14.923 -2.060 -2.637 1.00 1.00 H new HETATM 0 HB3 CSU A 7 -12.864 -5.424 -4.181 1.00 1.00 H new HETATM 0 HB2 CSU A 7 -12.803 -5.072 -2.465 1.00 1.00 H new HETATM 0 HA CSU A 7 -10.484 -6.074 -4.181 1.00 1.00 H new HETATM 0 H CSU A 7 -12.471 -7.538 -2.775 1.00 1.00 H new ATOM 102 N VAL A 8 -10.418 -5.449 -0.917 1.00 1.00 N ATOM 103 CA VAL A 8 -9.592 -4.857 0.124 1.00 1.00 C ATOM 104 C VAL A 8 -8.321 -5.681 0.330 1.00 1.00 C ATOM 105 O VAL A 8 -7.242 -5.109 0.450 1.00 1.00 O ATOM 106 CB VAL A 8 -10.394 -4.589 1.413 1.00 1.00 C ATOM 107 CG1 VAL A 8 -10.639 -5.834 2.274 1.00 1.00 C ATOM 108 CG2 VAL A 8 -9.683 -3.535 2.270 1.00 1.00 C ATOM 0 H VAL A 8 -11.305 -5.828 -0.586 1.00 1.00 H new ATOM 0 HA VAL A 8 -9.264 -3.870 -0.202 1.00 1.00 H new ATOM 0 HB VAL A 8 -11.369 -4.236 1.077 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -11.209 -5.557 3.160 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -11.199 -6.570 1.698 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -9.683 -6.261 2.577 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -10.259 -3.355 3.177 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -8.689 -3.893 2.537 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -9.595 -2.607 1.706 1.00 1.00 H new ATOM 118 N LEU A 9 -8.420 -7.014 0.325 1.00 1.00 N ATOM 119 CA LEU A 9 -7.246 -7.876 0.411 1.00 1.00 C ATOM 120 C LEU A 9 -6.298 -7.594 -0.757 1.00 1.00 C ATOM 121 O LEU A 9 -5.101 -7.389 -0.553 1.00 1.00 O ATOM 122 CB LEU A 9 -7.669 -9.353 0.433 1.00 1.00 C ATOM 123 CG LEU A 9 -8.383 -9.765 1.733 1.00 1.00 C ATOM 124 CD1 LEU A 9 -9.050 -11.129 1.528 1.00 1.00 C ATOM 125 CD2 LEU A 9 -7.410 -9.856 2.916 1.00 1.00 C ATOM 0 H LEU A 9 -9.305 -7.517 0.262 1.00 1.00 H new ATOM 0 HA LEU A 9 -6.717 -7.662 1.339 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -8.329 -9.547 -0.412 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -6.786 -9.978 0.298 1.00 1.00 H new ATOM 0 HG LEU A 9 -9.125 -9.001 1.965 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -9.558 -11.427 2.445 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -9.775 -11.061 0.717 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -8.292 -11.870 1.276 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -7.955 -10.149 3.813 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -6.642 -10.598 2.699 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -6.941 -8.885 3.077 1.00 1.00 H new ATOM 137 N GLY A 10 -6.837 -7.568 -1.980 1.00 1.00 N ATOM 138 CA GLY A 10 -6.089 -7.250 -3.186 1.00 1.00 C ATOM 139 C GLY A 10 -5.350 -5.925 -3.026 1.00 1.00 C ATOM 140 O GLY A 10 -4.126 -5.875 -3.176 1.00 1.00 O ATOM 0 H GLY A 10 -7.821 -7.771 -2.155 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -5.376 -8.047 -3.399 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -6.768 -7.194 -4.037 1.00 1.00 H new ATOM 144 N LYS A 11 -6.096 -4.865 -2.687 1.00 1.00 N ATOM 145 CA LYS A 11 -5.520 -3.565 -2.386 1.00 1.00 C ATOM 146 C LYS A 11 -4.392 -3.714 -1.376 1.00 1.00 C ATOM 147 O LYS A 11 -3.247 -3.476 -1.729 1.00 1.00 O ATOM 148 CB LYS A 11 -6.565 -2.578 -1.845 1.00 1.00 C ATOM 149 CG LYS A 11 -7.201 -1.705 -2.934 1.00 1.00 C ATOM 150 CD LYS A 11 -7.521 -0.339 -2.312 1.00 1.00 C ATOM 151 CE LYS A 11 -8.011 0.675 -3.350 1.00 1.00 C ATOM 152 NZ LYS A 11 -7.923 2.048 -2.815 1.00 1.00 N ATOM 0 H LYS A 11 -7.113 -4.893 -2.616 1.00 1.00 H new ATOM 0 HA LYS A 11 -5.132 -3.161 -3.321 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -7.349 -3.135 -1.333 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -6.095 -1.934 -1.102 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -6.521 -1.591 -3.778 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -8.108 -2.172 -3.317 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -8.282 -0.463 -1.542 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -6.630 0.051 -1.820 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -7.413 0.593 -4.257 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -9.041 0.452 -3.627 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -8.259 2.722 -3.532 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -8.513 2.127 -1.962 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -6.935 2.264 -2.573 1.00 1.00 H new ATOM 166 N LEU A 12 -4.701 -4.089 -0.133 1.00 1.00 N ATOM 167 CA LEU A 12 -3.723 -4.143 0.943 1.00 1.00 C ATOM 168 C LEU A 12 -2.467 -4.885 0.489 1.00 1.00 C ATOM 169 O LEU A 12 -1.365 -4.368 0.639 1.00 1.00 O ATOM 170 CB LEU A 12 -4.336 -4.786 2.195 1.00 1.00 C ATOM 171 CG LEU A 12 -5.403 -3.906 2.871 1.00 1.00 C ATOM 172 CD1 LEU A 12 -6.159 -4.743 3.908 1.00 1.00 C ATOM 173 CD2 LEU A 12 -4.788 -2.684 3.567 1.00 1.00 C ATOM 0 H LEU A 12 -5.641 -4.364 0.151 1.00 1.00 H new ATOM 0 HA LEU A 12 -3.430 -3.126 1.202 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -4.783 -5.742 1.922 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -3.543 -4.998 2.912 1.00 1.00 H new ATOM 0 HG LEU A 12 -6.077 -3.545 2.095 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -6.917 -4.126 4.391 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -6.640 -5.587 3.414 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -5.459 -5.112 4.658 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -5.578 -2.093 4.030 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -4.087 -3.016 4.333 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -4.261 -2.074 2.833 1.00 1.00 H new ATOM 185 N SER A 13 -2.632 -6.064 -0.115 1.00 1.00 N ATOM 186 CA SER A 13 -1.523 -6.831 -0.663 1.00 1.00 C ATOM 187 C SER A 13 -0.654 -5.962 -1.584 1.00 1.00 C ATOM 188 O SER A 13 0.529 -5.749 -1.311 1.00 1.00 O ATOM 189 CB SER A 13 -2.069 -8.080 -1.370 1.00 1.00 C ATOM 190 OG SER A 13 -1.021 -8.918 -1.819 1.00 1.00 O ATOM 0 H SER A 13 -3.541 -6.510 -0.235 1.00 1.00 H new ATOM 0 HA SER A 13 -0.871 -7.161 0.145 1.00 1.00 H new ATOM 0 HB2 SER A 13 -2.713 -8.634 -0.687 1.00 1.00 H new ATOM 0 HB3 SER A 13 -2.686 -7.780 -2.217 1.00 1.00 H new ATOM 0 HG SER A 13 -1.399 -9.705 -2.263 1.00 1.00 H new ATOM 196 N GLN A 14 -1.217 -5.468 -2.691 1.00 1.00 N ATOM 197 CA GLN A 14 -0.431 -4.734 -3.677 1.00 1.00 C ATOM 198 C GLN A 14 0.127 -3.436 -3.084 1.00 1.00 C ATOM 199 O GLN A 14 1.313 -3.143 -3.209 1.00 1.00 O ATOM 200 CB GLN A 14 -1.276 -4.442 -4.923 1.00 1.00 C ATOM 201 CG GLN A 14 -1.703 -5.728 -5.640 1.00 1.00 C ATOM 202 CD GLN A 14 -2.388 -5.405 -6.963 1.00 1.00 C ATOM 203 OE1 GLN A 14 -3.543 -4.997 -6.989 1.00 1.00 O ATOM 204 NE2 GLN A 14 -1.678 -5.561 -8.078 1.00 1.00 N ATOM 0 H GLN A 14 -2.206 -5.564 -2.922 1.00 1.00 H new ATOM 0 HA GLN A 14 0.415 -5.357 -3.969 1.00 1.00 H new ATOM 0 HB2 GLN A 14 -2.162 -3.875 -4.636 1.00 1.00 H new ATOM 0 HB3 GLN A 14 -0.706 -3.816 -5.609 1.00 1.00 H new ATOM 0 HG2 GLN A 14 -0.831 -6.357 -5.820 1.00 1.00 H new ATOM 0 HG3 GLN A 14 -2.380 -6.297 -5.004 1.00 1.00 H new ATOM 0 HE21 GLN A 14 -0.718 -5.902 -8.028 1.00 1.00 H new ATOM 0 HE22 GLN A 14 -2.094 -5.339 -8.983 1.00 1.00 H new ATOM 213 N GLU A 15 -0.751 -2.653 -2.467 1.00 1.00 N ATOM 214 CA GLU A 15 -0.506 -1.341 -1.892 1.00 1.00 C ATOM 215 C GLU A 15 0.625 -1.430 -0.857 1.00 1.00 C ATOM 216 O GLU A 15 1.627 -0.723 -0.973 1.00 1.00 O ATOM 217 CB GLU A 15 -1.855 -0.825 -1.347 1.00 1.00 C ATOM 218 CG GLU A 15 -2.010 0.695 -1.220 1.00 1.00 C ATOM 219 CD GLU A 15 -3.479 1.063 -0.997 1.00 1.00 C ATOM 220 OE1 GLU A 15 -4.230 1.110 -2.000 1.00 1.00 O ATOM 221 OE2 GLU A 15 -3.845 1.260 0.179 1.00 1.00 O ATOM 0 H GLU A 15 -1.722 -2.942 -2.349 1.00 1.00 H new ATOM 0 HA GLU A 15 -0.151 -0.615 -2.624 1.00 1.00 H new ATOM 0 HB2 GLU A 15 -2.648 -1.195 -1.997 1.00 1.00 H new ATOM 0 HB3 GLU A 15 -2.016 -1.267 -0.364 1.00 1.00 H new ATOM 0 HG2 GLU A 15 -1.406 1.061 -0.389 1.00 1.00 H new ATOM 0 HG3 GLU A 15 -1.639 1.182 -2.122 1.00 1.00 H new ATOM 228 N LEU A 16 0.522 -2.346 0.113 1.00 1.00 N ATOM 229 CA LEU A 16 1.580 -2.551 1.097 1.00 1.00 C ATOM 230 C LEU A 16 2.851 -3.080 0.425 1.00 1.00 C ATOM 231 O LEU A 16 3.949 -2.608 0.727 1.00 1.00 O ATOM 232 CB LEU A 16 1.127 -3.481 2.231 1.00 1.00 C ATOM 233 CG LEU A 16 -0.045 -2.921 3.060 1.00 1.00 C ATOM 234 CD1 LEU A 16 -0.569 -4.018 3.993 1.00 1.00 C ATOM 235 CD2 LEU A 16 0.371 -1.706 3.901 1.00 1.00 C ATOM 0 H LEU A 16 -0.287 -2.956 0.234 1.00 1.00 H new ATOM 0 HA LEU A 16 1.807 -1.583 1.544 1.00 1.00 H new ATOM 0 HB2 LEU A 16 0.834 -4.441 1.806 1.00 1.00 H new ATOM 0 HB3 LEU A 16 1.972 -3.670 2.894 1.00 1.00 H new ATOM 0 HG LEU A 16 -0.820 -2.598 2.365 1.00 1.00 H new ATOM 0 HD11 LEU A 16 -1.399 -3.628 4.583 1.00 1.00 H new ATOM 0 HD12 LEU A 16 -0.912 -4.866 3.401 1.00 1.00 H new ATOM 0 HD13 LEU A 16 0.230 -4.341 4.660 1.00 1.00 H new ATOM 0 HD21 LEU A 16 -0.487 -1.345 4.468 1.00 1.00 H new ATOM 0 HD22 LEU A 16 1.166 -1.995 4.589 1.00 1.00 H new ATOM 0 HD23 LEU A 16 0.730 -0.914 3.244 1.00 1.00 H new ATOM 247 N HIS A 17 2.725 -4.044 -0.498 1.00 1.00 N ATOM 248 CA HIS A 17 3.887 -4.556 -1.216 1.00 1.00 C ATOM 249 C HIS A 17 4.626 -3.422 -1.929 1.00 1.00 C ATOM 250 O HIS A 17 5.854 -3.441 -1.969 1.00 1.00 O ATOM 251 CB HIS A 17 3.501 -5.678 -2.191 1.00 1.00 C ATOM 252 CG HIS A 17 4.673 -6.398 -2.831 1.00 1.00 C ATOM 253 ND1 HIS A 17 5.918 -5.867 -3.140 1.00 1.00 N ATOM 254 CD2 HIS A 17 4.670 -7.709 -3.226 1.00 1.00 C ATOM 255 CE1 HIS A 17 6.653 -6.841 -3.708 1.00 1.00 C ATOM 256 NE2 HIS A 17 5.915 -7.968 -3.770 1.00 1.00 N ATOM 0 H HIS A 17 1.839 -4.477 -0.759 1.00 1.00 H new ATOM 0 HA HIS A 17 4.567 -4.991 -0.483 1.00 1.00 H new ATOM 0 HB2 HIS A 17 2.891 -6.408 -1.659 1.00 1.00 H new ATOM 0 HB3 HIS A 17 2.878 -5.256 -2.980 1.00 1.00 H new ATOM 0 HD1 HIS A 17 6.222 -4.909 -2.967 1.00 1.00 H new ATOM 0 HD2 HIS A 17 3.852 -8.407 -3.131 1.00 1.00 H new ATOM 0 HE1 HIS A 17 7.670 -6.737 -4.058 1.00 1.00 H new ATOM 264 N LYS A 18 3.907 -2.471 -2.527 1.00 1.00 N ATOM 265 CA LYS A 18 4.522 -1.297 -3.125 1.00 1.00 C ATOM 266 C LYS A 18 5.178 -0.456 -2.029 1.00 1.00 C ATOM 267 O LYS A 18 6.371 -0.164 -2.120 1.00 1.00 O ATOM 268 CB LYS A 18 3.485 -0.493 -3.920 1.00 1.00 C ATOM 269 CG LYS A 18 3.087 -1.227 -5.207 1.00 1.00 C ATOM 270 CD LYS A 18 1.902 -0.515 -5.870 1.00 1.00 C ATOM 271 CE LYS A 18 1.503 -1.233 -7.168 1.00 1.00 C ATOM 272 NZ LYS A 18 0.355 -0.580 -7.832 1.00 1.00 N ATOM 0 H LYS A 18 2.891 -2.497 -2.608 1.00 1.00 H new ATOM 0 HA LYS A 18 5.295 -1.605 -3.829 1.00 1.00 H new ATOM 0 HB2 LYS A 18 2.601 -0.325 -3.305 1.00 1.00 H new ATOM 0 HB3 LYS A 18 3.892 0.487 -4.168 1.00 1.00 H new ATOM 0 HG2 LYS A 18 3.933 -1.260 -5.894 1.00 1.00 H new ATOM 0 HG3 LYS A 18 2.821 -2.259 -4.980 1.00 1.00 H new ATOM 0 HD2 LYS A 18 1.054 -0.491 -5.185 1.00 1.00 H new ATOM 0 HD3 LYS A 18 2.166 0.520 -6.086 1.00 1.00 H new ATOM 0 HE2 LYS A 18 2.354 -1.250 -7.849 1.00 1.00 H new ATOM 0 HE3 LYS A 18 1.251 -2.270 -6.946 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 0.119 -1.096 -8.703 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -0.465 -0.586 -7.193 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 0.603 0.402 -8.068 1.00 1.00 H new ATOM 286 N LEU A 19 4.411 -0.091 -0.995 1.00 1.00 N ATOM 287 CA LEU A 19 4.871 0.743 0.110 1.00 1.00 C ATOM 288 C LEU A 19 6.229 0.277 0.636 1.00 1.00 C ATOM 289 O LEU A 19 7.168 1.067 0.706 1.00 1.00 O ATOM 290 CB LEU A 19 3.817 0.771 1.227 1.00 1.00 C ATOM 291 CG LEU A 19 4.215 1.622 2.446 1.00 1.00 C ATOM 292 CD1 LEU A 19 4.434 3.095 2.080 1.00 1.00 C ATOM 293 CD2 LEU A 19 3.114 1.518 3.507 1.00 1.00 C ATOM 0 H LEU A 19 3.435 -0.375 -0.906 1.00 1.00 H new ATOM 0 HA LEU A 19 5.005 1.759 -0.261 1.00 1.00 H new ATOM 0 HB2 LEU A 19 2.882 1.155 0.820 1.00 1.00 H new ATOM 0 HB3 LEU A 19 3.626 -0.250 1.557 1.00 1.00 H new ATOM 0 HG LEU A 19 5.160 1.237 2.829 1.00 1.00 H new ATOM 0 HD11 LEU A 19 4.713 3.654 2.973 1.00 1.00 H new ATOM 0 HD12 LEU A 19 5.231 3.172 1.340 1.00 1.00 H new ATOM 0 HD13 LEU A 19 3.514 3.508 1.666 1.00 1.00 H new ATOM 0 HD21 LEU A 19 3.387 2.118 4.375 1.00 1.00 H new ATOM 0 HD22 LEU A 19 2.174 1.885 3.094 1.00 1.00 H new ATOM 0 HD23 LEU A 19 2.996 0.477 3.808 1.00 1.00 H new ATOM 305 N GLN A 20 6.357 -1.006 0.988 1.00 1.00 N ATOM 306 CA GLN A 20 7.602 -1.508 1.563 1.00 1.00 C ATOM 307 C GLN A 20 8.803 -1.369 0.612 1.00 1.00 C ATOM 308 O GLN A 20 9.937 -1.312 1.079 1.00 1.00 O ATOM 309 CB GLN A 20 7.426 -2.935 2.102 1.00 1.00 C ATOM 310 CG GLN A 20 7.153 -3.961 0.998 1.00 1.00 C ATOM 311 CD GLN A 20 6.898 -5.364 1.542 1.00 1.00 C ATOM 312 OE1 GLN A 20 6.630 -5.554 2.722 1.00 1.00 O ATOM 313 NE2 GLN A 20 6.977 -6.371 0.676 1.00 1.00 N ATOM 0 H GLN A 20 5.622 -1.706 0.885 1.00 1.00 H new ATOM 0 HA GLN A 20 7.842 -0.870 2.414 1.00 1.00 H new ATOM 0 HB2 GLN A 20 8.324 -3.225 2.646 1.00 1.00 H new ATOM 0 HB3 GLN A 20 6.602 -2.949 2.816 1.00 1.00 H new ATOM 0 HG2 GLN A 20 6.289 -3.640 0.416 1.00 1.00 H new ATOM 0 HG3 GLN A 20 8.004 -3.990 0.317 1.00 1.00 H new ATOM 0 HE21 GLN A 20 7.202 -6.186 -0.302 1.00 1.00 H new ATOM 0 HE22 GLN A 20 6.813 -7.328 0.990 1.00 1.00 H new ATOM 322 N THR A 21 8.573 -1.309 -0.706 1.00 1.00 N ATOM 323 CA THR A 21 9.625 -1.087 -1.697 1.00 1.00 C ATOM 324 C THR A 21 9.735 0.390 -2.110 1.00 1.00 C ATOM 325 O THR A 21 10.527 0.717 -2.992 1.00 1.00 O ATOM 326 CB THR A 21 9.376 -1.989 -2.920 1.00 1.00 C ATOM 327 OG1 THR A 21 8.021 -1.953 -3.324 1.00 1.00 O ATOM 328 CG2 THR A 21 9.717 -3.448 -2.608 1.00 1.00 C ATOM 0 H THR A 21 7.644 -1.414 -1.114 1.00 1.00 H new ATOM 0 HA THR A 21 10.580 -1.350 -1.243 1.00 1.00 H new ATOM 0 HB THR A 21 10.016 -1.607 -3.715 1.00 1.00 H new ATOM 0 HG1 THR A 21 7.583 -1.169 -2.931 1.00 1.00 H new ATOM 0 HG21 THR A 21 9.531 -4.062 -3.490 1.00 1.00 H new ATOM 0 HG22 THR A 21 10.768 -3.524 -2.327 1.00 1.00 H new ATOM 0 HG23 THR A 21 9.095 -3.799 -1.784 1.00 1.00 H new ATOM 336 N TYR A 22 8.933 1.286 -1.529 1.00 1.00 N ATOM 337 CA TYR A 22 8.825 2.656 -2.008 1.00 1.00 C ATOM 338 C TYR A 22 10.073 3.465 -1.624 1.00 1.00 C ATOM 339 O TYR A 22 10.606 3.276 -0.529 1.00 1.00 O ATOM 340 CB TYR A 22 7.544 3.277 -1.437 1.00 1.00 C ATOM 341 CG TYR A 22 7.052 4.504 -2.172 1.00 1.00 C ATOM 342 CD1 TYR A 22 6.237 4.348 -3.309 1.00 1.00 C ATOM 343 CD2 TYR A 22 7.458 5.790 -1.771 1.00 1.00 C ATOM 344 CE1 TYR A 22 5.831 5.475 -4.044 1.00 1.00 C ATOM 345 CE2 TYR A 22 7.053 6.916 -2.510 1.00 1.00 C ATOM 346 CZ TYR A 22 6.236 6.758 -3.643 1.00 1.00 C ATOM 347 OH TYR A 22 5.837 7.843 -4.364 1.00 1.00 O ATOM 0 H TYR A 22 8.347 1.079 -0.720 1.00 1.00 H new ATOM 0 HA TYR A 22 8.766 2.667 -3.096 1.00 1.00 H new ATOM 0 HB2 TYR A 22 6.756 2.524 -1.448 1.00 1.00 H new ATOM 0 HB3 TYR A 22 7.719 3.541 -0.394 1.00 1.00 H new ATOM 0 HD1 TYR A 22 5.923 3.361 -3.617 1.00 1.00 H new ATOM 0 HD2 TYR A 22 8.080 5.912 -0.897 1.00 1.00 H new ATOM 0 HE1 TYR A 22 5.207 5.354 -4.917 1.00 1.00 H new ATOM 0 HE2 TYR A 22 7.370 7.903 -2.207 1.00 1.00 H new ATOM 0 HH TYR A 22 6.199 8.658 -3.957 1.00 1.00 H new ATOM 357 N PRO A 23 10.554 4.382 -2.484 1.00 1.00 N ATOM 358 CA PRO A 23 11.681 5.243 -2.162 1.00 1.00 C ATOM 359 C PRO A 23 11.320 6.202 -1.020 1.00 1.00 C ATOM 360 O PRO A 23 10.817 7.301 -1.243 1.00 1.00 O ATOM 361 CB PRO A 23 12.036 5.969 -3.465 1.00 1.00 C ATOM 362 CG PRO A 23 10.719 5.975 -4.237 1.00 1.00 C ATOM 363 CD PRO A 23 10.096 4.638 -3.842 1.00 1.00 C ATOM 0 HA PRO A 23 12.543 4.682 -1.800 1.00 1.00 H new ATOM 0 HB2 PRO A 23 12.396 6.980 -3.276 1.00 1.00 H new ATOM 0 HB3 PRO A 23 12.821 5.449 -4.014 1.00 1.00 H new ATOM 0 HG2 PRO A 23 10.087 6.816 -3.954 1.00 1.00 H new ATOM 0 HG3 PRO A 23 10.880 6.045 -5.313 1.00 1.00 H new ATOM 0 HD2 PRO A 23 9.008 4.683 -3.887 1.00 1.00 H new ATOM 0 HD3 PRO A 23 10.410 3.843 -4.519 1.00 1.00 H new ATOM 371 N ARG A 24 11.587 5.776 0.216 1.00 1.00 N ATOM 372 CA ARG A 24 11.397 6.553 1.433 1.00 1.00 C ATOM 373 C ARG A 24 12.359 7.750 1.471 1.00 1.00 C ATOM 374 O ARG A 24 13.345 7.739 2.205 1.00 1.00 O ATOM 375 CB ARG A 24 11.592 5.613 2.632 1.00 1.00 C ATOM 376 CG ARG A 24 11.224 6.265 3.974 1.00 1.00 C ATOM 377 CD ARG A 24 11.559 5.319 5.132 1.00 1.00 C ATOM 378 NE ARG A 24 13.011 5.087 5.216 1.00 1.00 N ATOM 379 CZ ARG A 24 13.602 4.102 5.912 1.00 1.00 C ATOM 380 NH1 ARG A 24 12.860 3.273 6.656 1.00 1.00 N ATOM 381 NH2 ARG A 24 14.930 3.950 5.861 1.00 1.00 N ATOM 0 H ARG A 24 11.956 4.843 0.399 1.00 1.00 H new ATOM 0 HA ARG A 24 10.391 6.970 1.468 1.00 1.00 H new ATOM 0 HB2 ARG A 24 10.983 4.720 2.489 1.00 1.00 H new ATOM 0 HB3 ARG A 24 12.632 5.287 2.666 1.00 1.00 H new ATOM 0 HG2 ARG A 24 11.767 7.203 4.092 1.00 1.00 H new ATOM 0 HG3 ARG A 24 10.162 6.508 3.989 1.00 1.00 H new ATOM 0 HD2 ARG A 24 11.199 5.743 6.069 1.00 1.00 H new ATOM 0 HD3 ARG A 24 11.042 4.369 4.993 1.00 1.00 H new ATOM 0 HE ARG A 24 13.618 5.727 4.703 1.00 1.00 H new ATOM 0 HH11 ARG A 24 11.847 3.390 6.694 1.00 1.00 H new ATOM 0 HH12 ARG A 24 13.307 2.524 7.185 1.00 1.00 H new ATOM 0 HH21 ARG A 24 15.494 4.582 5.293 1.00 1.00 H new ATOM 0 HH22 ARG A 24 15.378 3.202 6.390 1.00 1.00 H new ATOM 395 N THR A 25 12.059 8.789 0.694 1.00 1.00 N ATOM 396 CA THR A 25 12.845 10.008 0.583 1.00 1.00 C ATOM 397 C THR A 25 12.931 10.781 1.902 1.00 1.00 C ATOM 398 O THR A 25 13.944 11.416 2.190 1.00 1.00 O ATOM 399 CB THR A 25 12.205 10.875 -0.514 1.00 1.00 C ATOM 400 OG1 THR A 25 10.793 10.772 -0.452 1.00 1.00 O ATOM 401 CG2 THR A 25 12.638 10.391 -1.900 1.00 1.00 C ATOM 0 H THR A 25 11.228 8.801 0.103 1.00 1.00 H new ATOM 0 HA THR A 25 13.871 9.745 0.327 1.00 1.00 H new ATOM 0 HB THR A 25 12.526 11.904 -0.354 1.00 1.00 H new ATOM 0 HG1 THR A 25 10.462 11.273 0.322 1.00 1.00 H new ATOM 0 HG21 THR A 25 12.176 11.016 -2.664 1.00 1.00 H new ATOM 0 HG22 THR A 25 13.723 10.456 -1.986 1.00 1.00 H new ATOM 0 HG23 THR A 25 12.324 9.356 -2.039 1.00 1.00 H new ATOM 409 N ASN A 26 11.844 10.793 2.678 1.00 1.00 N ATOM 410 CA ASN A 26 11.647 11.744 3.770 1.00 1.00 C ATOM 411 C ASN A 26 12.368 11.288 5.046 1.00 1.00 C ATOM 412 O ASN A 26 11.743 11.022 6.079 1.00 1.00 O ATOM 413 CB ASN A 26 10.146 11.990 3.982 1.00 1.00 C ATOM 414 CG ASN A 26 9.487 12.639 2.765 1.00 1.00 C ATOM 415 OD1 ASN A 26 9.568 12.111 1.659 1.00 1.00 O ATOM 416 ND2 ASN A 26 8.836 13.785 2.940 1.00 1.00 N ATOM 0 H ASN A 26 11.071 10.137 2.563 1.00 1.00 H new ATOM 0 HA ASN A 26 12.099 12.699 3.501 1.00 1.00 H new ATOM 0 HB2 ASN A 26 9.652 11.043 4.198 1.00 1.00 H new ATOM 0 HB3 ASN A 26 10.004 12.629 4.853 1.00 1.00 H new ATOM 0 HD21 ASN A 26 8.390 14.245 2.146 1.00 1.00 H new ATOM 0 HD22 ASN A 26 8.782 14.204 3.868 1.00 1.00 H new ATOM 423 N THR A 27 13.699 11.212 4.959 1.00 1.00 N ATOM 424 CA THR A 27 14.623 10.769 5.994 1.00 1.00 C ATOM 425 C THR A 27 14.692 11.771 7.152 1.00 1.00 C ATOM 426 O THR A 27 15.701 12.439 7.361 1.00 1.00 O ATOM 427 CB THR A 27 15.995 10.541 5.337 1.00 1.00 C ATOM 428 OG1 THR A 27 15.798 9.799 4.150 1.00 1.00 O ATOM 429 CG2 THR A 27 16.959 9.761 6.238 1.00 1.00 C ATOM 0 H THR A 27 14.187 11.477 4.104 1.00 1.00 H new ATOM 0 HA THR A 27 14.274 9.835 6.435 1.00 1.00 H new ATOM 0 HB THR A 27 16.439 11.518 5.144 1.00 1.00 H new ATOM 0 HG1 THR A 27 16.662 9.644 3.714 1.00 1.00 H new ATOM 0 HG21 THR A 27 17.911 9.629 5.724 1.00 1.00 H new ATOM 0 HG22 THR A 27 17.120 10.314 7.164 1.00 1.00 H new ATOM 0 HG23 THR A 27 16.533 8.785 6.468 1.00 1.00 H new ATOM 437 N GLY A 28 13.610 11.856 7.920 1.00 1.00 N ATOM 438 CA GLY A 28 13.502 12.683 9.110 1.00 1.00 C ATOM 439 C GLY A 28 12.199 12.331 9.813 1.00 1.00 C ATOM 440 O GLY A 28 11.397 13.201 10.138 1.00 1.00 O ATOM 0 H GLY A 28 12.758 11.332 7.722 1.00 1.00 H new ATOM 0 HA2 GLY A 28 14.351 12.510 9.772 1.00 1.00 H new ATOM 0 HA3 GLY A 28 13.517 13.739 8.842 1.00 1.00 H new ATOM 444 N SER A 29 11.985 11.026 10.013 1.00 1.00 N ATOM 445 CA SER A 29 10.750 10.471 10.551 1.00 1.00 C ATOM 446 C SER A 29 9.551 10.936 9.713 1.00 1.00 C ATOM 447 O SER A 29 8.543 11.390 10.247 1.00 1.00 O ATOM 448 CB SER A 29 10.624 10.828 12.044 1.00 1.00 C ATOM 449 OG SER A 29 9.844 9.867 12.730 1.00 1.00 O ATOM 0 H SER A 29 12.685 10.315 9.799 1.00 1.00 H new ATOM 0 HA SER A 29 10.768 9.383 10.487 1.00 1.00 H new ATOM 0 HB2 SER A 29 11.616 10.885 12.493 1.00 1.00 H new ATOM 0 HB3 SER A 29 10.169 11.813 12.149 1.00 1.00 H new ATOM 0 HG SER A 29 9.779 10.114 13.676 1.00 1.00 H new ATOM 455 N GLY A 30 9.665 10.833 8.384 1.00 1.00 N ATOM 456 CA GLY A 30 8.641 11.348 7.492 1.00 1.00 C ATOM 457 C GLY A 30 8.660 12.873 7.521 1.00 1.00 C ATOM 458 O GLY A 30 7.651 13.507 7.820 1.00 1.00 O ATOM 0 H GLY A 30 10.457 10.397 7.911 1.00 1.00 H new ATOM 0 HA2 GLY A 30 8.815 10.991 6.477 1.00 1.00 H new ATOM 0 HA3 GLY A 30 7.661 10.980 7.796 1.00 1.00 H new ATOM 462 N THR A 31 9.819 13.458 7.203 1.00 1.00 N ATOM 463 CA THR A 31 10.041 14.895 7.180 1.00 1.00 C ATOM 464 C THR A 31 8.890 15.621 6.467 1.00 1.00 C ATOM 465 O THR A 31 8.594 15.272 5.321 1.00 1.00 O ATOM 466 CB THR A 31 11.368 15.170 6.451 1.00 1.00 C ATOM 467 OG1 THR A 31 12.221 14.047 6.566 1.00 1.00 O ATOM 468 CG2 THR A 31 12.063 16.407 7.025 1.00 1.00 C ATOM 0 H THR A 31 10.649 12.923 6.948 1.00 1.00 H new ATOM 0 HA THR A 31 10.085 15.269 8.203 1.00 1.00 H new ATOM 0 HB THR A 31 11.148 15.356 5.400 1.00 1.00 H new ATOM 0 HG1 THR A 31 13.063 14.227 6.099 1.00 1.00 H new ATOM 0 HG21 THR A 31 12.998 16.579 6.492 1.00 1.00 H new ATOM 0 HG22 THR A 31 11.414 17.275 6.909 1.00 1.00 H new ATOM 0 HG23 THR A 31 12.272 16.249 8.083 1.00 1.00 H new ATOM 476 N PRO A 32 8.243 16.618 7.094 1.00 1.00 N ATOM 477 CA PRO A 32 7.194 17.387 6.443 1.00 1.00 C ATOM 478 C PRO A 32 7.791 18.254 5.334 1.00 1.00 C ATOM 479 O PRO A 32 8.985 18.557 5.343 1.00 1.00 O ATOM 480 CB PRO A 32 6.561 18.228 7.555 1.00 1.00 C ATOM 481 CG PRO A 32 7.715 18.432 8.535 1.00 1.00 C ATOM 482 CD PRO A 32 8.491 17.118 8.438 1.00 1.00 C ATOM 0 HA PRO A 32 6.446 16.757 5.962 1.00 1.00 H new ATOM 0 HB2 PRO A 32 6.181 19.177 7.176 1.00 1.00 H new ATOM 0 HB3 PRO A 32 5.722 17.713 8.022 1.00 1.00 H new ATOM 0 HG2 PRO A 32 8.333 19.286 8.258 1.00 1.00 H new ATOM 0 HG3 PRO A 32 7.356 18.614 9.548 1.00 1.00 H new ATOM 0 HD2 PRO A 32 9.556 17.278 8.607 1.00 1.00 H new ATOM 0 HD3 PRO A 32 8.152 16.406 9.190 1.00 1.00 H new HETATM 490 N NH2 A 33 6.963 18.675 4.371 1.00 1.00 N TER 493 NH2 A 33