USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 367 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 153:sc= -0.0902 (180deg=-0.534) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.941 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HD1:sc= -0.121 X(o=-0.12,f=-0.37) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 158:sc= -0.172 (180deg=-0.784) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HD1:sc= 0.118 K(o=0.12,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -32.951 -2.724 6.082 1.00 0.00 N ATOM 2 CA GLY A 1 -31.847 -3.351 5.305 1.00 0.00 C ATOM 3 C GLY A 1 -30.884 -2.327 4.738 1.00 0.00 C ATOM 4 O GLY A 1 -31.297 -1.255 4.293 1.00 0.00 O ATOM 0 H1 GLY A 1 -33.582 -3.465 6.449 1.00 0.00 H new ATOM 0 H2 GLY A 1 -32.553 -2.184 6.877 1.00 0.00 H new ATOM 0 H3 GLY A 1 -33.490 -2.084 5.464 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -31.301 -4.042 5.948 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -32.269 -3.939 4.490 1.00 0.00 H new ATOM 10 N LYS A 2 -29.596 -2.656 4.750 1.00 0.00 N ATOM 11 CA LYS A 2 -28.572 -1.758 4.233 1.00 0.00 C ATOM 12 C LYS A 2 -28.797 -1.469 2.752 1.00 0.00 C ATOM 13 O LYS A 2 -28.465 -2.284 1.893 1.00 0.00 O ATOM 14 CB LYS A 2 -27.180 -2.362 4.439 1.00 0.00 C ATOM 15 CG LYS A 2 -26.988 -3.001 5.804 1.00 0.00 C ATOM 16 CD LYS A 2 -25.829 -2.367 6.560 1.00 0.00 C ATOM 17 CE LYS A 2 -26.108 -0.909 6.885 1.00 0.00 C ATOM 18 NZ LYS A 2 -25.252 -0.416 8.000 1.00 0.00 N ATOM 0 H LYS A 2 -29.237 -3.539 5.113 1.00 0.00 H new ATOM 0 HA LYS A 2 -28.639 -0.819 4.783 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -27.001 -3.112 3.668 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -26.431 -1.581 4.304 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -27.903 -2.898 6.387 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -26.805 -4.069 5.684 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -25.650 -2.919 7.483 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -24.920 -2.440 5.963 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -25.936 -0.300 5.998 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -27.158 -0.791 7.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -25.472 0.582 8.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -25.435 -0.981 8.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -24.250 -0.505 7.734 1.00 0.00 H new ATOM 32 N ILE A 3 -29.365 -0.302 2.463 1.00 0.00 N ATOM 33 CA ILE A 3 -29.633 0.095 1.087 1.00 0.00 C ATOM 34 C ILE A 3 -28.337 0.390 0.336 1.00 0.00 C ATOM 35 O ILE A 3 -28.131 -0.107 -0.772 1.00 0.00 O ATOM 36 CB ILE A 3 -30.551 1.336 1.013 1.00 0.00 C ATOM 37 CG1 ILE A 3 -31.489 1.405 2.222 1.00 0.00 C ATOM 38 CG2 ILE A 3 -31.352 1.306 -0.273 1.00 0.00 C ATOM 39 CD1 ILE A 3 -31.028 2.373 3.290 1.00 0.00 C ATOM 0 H ILE A 3 -29.648 0.384 3.163 1.00 0.00 H new ATOM 0 HA ILE A 3 -30.143 -0.746 0.617 1.00 0.00 H new ATOM 0 HB ILE A 3 -29.924 2.228 1.026 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -32.484 1.696 1.884 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -31.579 0.410 2.659 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -31.998 2.183 -0.320 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -30.672 1.309 -1.125 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -31.963 0.404 -0.300 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -31.740 2.370 4.116 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -30.047 2.071 3.656 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -30.965 3.376 2.869 1.00 0.00 H new ATOM 51 N PRO A 4 -27.444 1.207 0.924 1.00 0.00 N ATOM 52 CA PRO A 4 -26.165 1.564 0.298 1.00 0.00 C ATOM 53 C PRO A 4 -25.230 0.365 0.167 1.00 0.00 C ATOM 54 O PRO A 4 -24.197 0.290 0.831 1.00 0.00 O ATOM 55 CB PRO A 4 -25.565 2.609 1.253 1.00 0.00 C ATOM 56 CG PRO A 4 -26.695 3.038 2.130 1.00 0.00 C ATOM 57 CD PRO A 4 -27.603 1.850 2.237 1.00 0.00 C ATOM 0 HA PRO A 4 -26.304 1.933 -0.718 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -24.751 2.183 1.840 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -25.152 3.454 0.702 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -26.334 3.344 3.112 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -27.219 3.893 1.703 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -27.310 1.187 3.051 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -28.636 2.144 2.422 1.00 0.00 H new ATOM 65 N VAL A 5 -25.603 -0.576 -0.697 1.00 0.00 N ATOM 66 CA VAL A 5 -24.808 -1.769 -0.918 1.00 0.00 C ATOM 67 C VAL A 5 -23.451 -1.426 -1.523 1.00 0.00 C ATOM 68 O VAL A 5 -22.455 -2.095 -1.252 1.00 0.00 O ATOM 69 CB VAL A 5 -25.544 -2.748 -1.850 1.00 0.00 C ATOM 70 CG1 VAL A 5 -24.774 -4.045 -1.967 1.00 0.00 C ATOM 71 CG2 VAL A 5 -26.960 -3.005 -1.348 1.00 0.00 C ATOM 0 H VAL A 5 -26.456 -0.530 -1.255 1.00 0.00 H new ATOM 0 HA VAL A 5 -24.652 -2.239 0.053 1.00 0.00 H new ATOM 0 HB VAL A 5 -25.611 -2.298 -2.840 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -25.308 -4.726 -2.629 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -23.783 -3.844 -2.375 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -24.676 -4.500 -0.981 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -27.464 -3.699 -2.020 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -26.919 -3.434 -0.347 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -27.511 -2.065 -1.317 1.00 0.00 H new ATOM 81 N LYS A 6 -23.421 -0.380 -2.339 1.00 0.00 N ATOM 82 CA LYS A 6 -22.186 0.054 -2.980 1.00 0.00 C ATOM 83 C LYS A 6 -21.250 0.714 -1.971 1.00 0.00 C ATOM 84 O LYS A 6 -20.030 0.696 -2.140 1.00 0.00 O ATOM 85 CB LYS A 6 -22.489 1.021 -4.123 1.00 0.00 C ATOM 86 CG LYS A 6 -23.189 2.292 -3.676 1.00 0.00 C ATOM 87 CD LYS A 6 -23.967 2.933 -4.814 1.00 0.00 C ATOM 88 CE LYS A 6 -23.055 3.744 -5.723 1.00 0.00 C ATOM 89 NZ LYS A 6 -23.737 4.955 -6.256 1.00 0.00 N ATOM 0 H LYS A 6 -24.238 0.184 -2.573 1.00 0.00 H new ATOM 0 HA LYS A 6 -21.689 -0.828 -3.385 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -21.556 1.286 -4.620 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -23.111 0.514 -4.861 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -23.867 2.064 -2.854 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -22.452 2.999 -3.295 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -24.468 2.159 -5.396 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -24.745 3.579 -4.406 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -22.164 4.043 -5.170 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -22.722 3.120 -6.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -23.082 5.480 -6.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -24.573 4.669 -6.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -24.033 5.563 -5.466 1.00 0.00 H new ATOM 103 N ALA A 7 -21.825 1.294 -0.924 1.00 0.00 N ATOM 104 CA ALA A 7 -21.040 1.955 0.108 1.00 0.00 C ATOM 105 C ALA A 7 -20.292 0.933 0.958 1.00 0.00 C ATOM 106 O ALA A 7 -19.197 1.202 1.452 1.00 0.00 O ATOM 107 CB ALA A 7 -21.934 2.819 0.983 1.00 0.00 C ATOM 0 H ALA A 7 -22.833 1.319 -0.769 1.00 0.00 H new ATOM 0 HA ALA A 7 -20.306 2.596 -0.380 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -21.332 3.306 1.750 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -22.422 3.576 0.369 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -22.691 2.195 1.458 1.00 0.00 H new ATOM 113 N ILE A 8 -20.895 -0.238 1.126 1.00 0.00 N ATOM 114 CA ILE A 8 -20.294 -1.304 1.918 1.00 0.00 C ATOM 115 C ILE A 8 -19.214 -2.031 1.126 1.00 0.00 C ATOM 116 O ILE A 8 -18.098 -2.221 1.606 1.00 0.00 O ATOM 117 CB ILE A 8 -21.344 -2.333 2.378 1.00 0.00 C ATOM 118 CG1 ILE A 8 -22.627 -1.634 2.838 1.00 0.00 C ATOM 119 CG2 ILE A 8 -20.779 -3.201 3.492 1.00 0.00 C ATOM 120 CD1 ILE A 8 -23.886 -2.340 2.387 1.00 0.00 C ATOM 0 H ILE A 8 -21.802 -0.474 0.723 1.00 0.00 H new ATOM 0 HA ILE A 8 -19.852 -0.830 2.794 1.00 0.00 H new ATOM 0 HB ILE A 8 -21.593 -2.972 1.531 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -22.626 -1.567 3.926 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -22.634 -0.613 2.455 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -21.532 -3.924 3.807 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -19.898 -3.730 3.130 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -20.502 -2.572 4.338 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -24.758 -1.793 2.746 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -23.908 -2.384 1.298 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -23.900 -3.352 2.791 1.00 0.00 H new ATOM 132 N LYS A 9 -19.560 -2.439 -0.088 1.00 0.00 N ATOM 133 CA LYS A 9 -18.624 -3.152 -0.952 1.00 0.00 C ATOM 134 C LYS A 9 -17.374 -2.318 -1.215 1.00 0.00 C ATOM 135 O LYS A 9 -16.294 -2.864 -1.449 1.00 0.00 O ATOM 136 CB LYS A 9 -19.299 -3.519 -2.276 1.00 0.00 C ATOM 137 CG LYS A 9 -19.737 -2.314 -3.089 1.00 0.00 C ATOM 138 CD LYS A 9 -18.648 -1.859 -4.047 1.00 0.00 C ATOM 139 CE LYS A 9 -18.978 -2.229 -5.483 1.00 0.00 C ATOM 140 NZ LYS A 9 -19.957 -1.285 -6.090 1.00 0.00 N ATOM 0 H LYS A 9 -20.482 -2.289 -0.498 1.00 0.00 H new ATOM 0 HA LYS A 9 -18.322 -4.066 -0.440 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -18.610 -4.118 -2.872 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -20.168 -4.144 -2.070 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -20.637 -2.562 -3.652 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -19.996 -1.496 -2.417 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -18.521 -0.779 -3.969 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -17.699 -2.313 -3.762 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -18.063 -2.234 -6.076 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -19.383 -3.241 -5.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -20.155 -1.573 -7.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -20.839 -1.299 -5.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -19.561 -0.323 -6.085 1.00 0.00 H new ATOM 154 N GLN A 10 -17.524 -1.000 -1.178 1.00 0.00 N ATOM 155 CA GLN A 10 -16.402 -0.095 -1.415 1.00 0.00 C ATOM 156 C GLN A 10 -15.414 -0.140 -0.254 1.00 0.00 C ATOM 157 O GLN A 10 -14.206 -0.027 -0.450 1.00 0.00 O ATOM 158 CB GLN A 10 -16.905 1.334 -1.620 1.00 0.00 C ATOM 159 CG GLN A 10 -15.991 2.181 -2.489 1.00 0.00 C ATOM 160 CD GLN A 10 -16.758 3.130 -3.389 1.00 0.00 C ATOM 161 OE1 GLN A 10 -16.738 2.997 -4.613 1.00 0.00 O ATOM 162 NE2 GLN A 10 -17.440 4.097 -2.785 1.00 0.00 N ATOM 0 H GLN A 10 -18.410 -0.532 -0.986 1.00 0.00 H new ATOM 0 HA GLN A 10 -15.888 -0.422 -2.319 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -17.895 1.300 -2.074 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -17.016 1.814 -0.648 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -15.318 2.755 -1.851 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -15.370 1.528 -3.101 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -17.429 4.170 -1.768 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -17.975 4.766 -3.339 1.00 0.00 H new ATOM 171 N ALA A 11 -15.940 -0.308 0.955 1.00 0.00 N ATOM 172 CA ALA A 11 -15.104 -0.370 2.148 1.00 0.00 C ATOM 173 C ALA A 11 -14.297 -1.662 2.184 1.00 0.00 C ATOM 174 O ALA A 11 -13.161 -1.684 2.661 1.00 0.00 O ATOM 175 CB ALA A 11 -15.960 -0.243 3.400 1.00 0.00 C ATOM 0 H ALA A 11 -16.940 -0.403 1.134 1.00 0.00 H new ATOM 0 HA ALA A 11 -14.403 0.464 2.116 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -15.323 -0.291 4.283 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -16.488 0.711 3.385 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -16.684 -1.058 3.430 1.00 0.00 H new ATOM 181 N GLY A 12 -14.888 -2.735 1.672 1.00 0.00 N ATOM 182 CA GLY A 12 -14.209 -4.018 1.652 1.00 0.00 C ATOM 183 C GLY A 12 -13.044 -4.038 0.680 1.00 0.00 C ATOM 184 O GLY A 12 -12.075 -4.772 0.878 1.00 0.00 O ATOM 0 H GLY A 12 -15.825 -2.740 1.270 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -13.848 -4.251 2.654 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -14.920 -4.798 1.380 1.00 0.00 H new ATOM 188 N LYS A 13 -13.137 -3.226 -0.367 1.00 0.00 N ATOM 189 CA LYS A 13 -12.086 -3.150 -1.372 1.00 0.00 C ATOM 190 C LYS A 13 -10.859 -2.427 -0.822 1.00 0.00 C ATOM 191 O LYS A 13 -9.724 -2.834 -1.066 1.00 0.00 O ATOM 192 CB LYS A 13 -12.600 -2.434 -2.622 1.00 0.00 C ATOM 193 CG LYS A 13 -12.427 -3.240 -3.899 1.00 0.00 C ATOM 194 CD LYS A 13 -13.365 -4.435 -3.933 1.00 0.00 C ATOM 195 CE LYS A 13 -12.682 -5.664 -4.514 1.00 0.00 C ATOM 196 NZ LYS A 13 -13.336 -6.926 -4.071 1.00 0.00 N ATOM 0 H LYS A 13 -13.931 -2.610 -0.541 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.796 -4.166 -1.638 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -13.657 -2.202 -2.489 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -12.076 -1.484 -2.728 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.617 -2.602 -4.762 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.395 -3.583 -3.977 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -13.713 -4.654 -2.924 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -14.245 -4.191 -4.528 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.700 -5.609 -5.602 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.634 -5.673 -4.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -12.840 -7.739 -4.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -13.296 -6.992 -3.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -14.329 -6.930 -4.380 1.00 0.00 H new ATOM 210 N VAL A 14 -11.098 -1.353 -0.077 1.00 0.00 N ATOM 211 CA VAL A 14 -10.020 -0.572 0.509 1.00 0.00 C ATOM 212 C VAL A 14 -9.159 -1.423 1.436 1.00 0.00 C ATOM 213 O VAL A 14 -7.957 -1.192 1.569 1.00 0.00 O ATOM 214 CB VAL A 14 -10.573 0.628 1.299 1.00 0.00 C ATOM 215 CG1 VAL A 14 -9.462 1.615 1.594 1.00 0.00 C ATOM 216 CG2 VAL A 14 -11.705 1.304 0.541 1.00 0.00 C ATOM 0 H VAL A 14 -12.033 -1.004 0.135 1.00 0.00 H new ATOM 0 HA VAL A 14 -9.405 -0.210 -0.315 1.00 0.00 H new ATOM 0 HB VAL A 14 -10.976 0.262 2.244 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -9.865 2.460 2.153 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -8.687 1.125 2.184 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -9.033 1.971 0.657 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -12.078 2.148 1.121 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -11.337 1.659 -0.422 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -12.512 0.590 0.380 1.00 0.00 H new ATOM 226 N ILE A 15 -9.781 -2.409 2.075 1.00 0.00 N ATOM 227 CA ILE A 15 -9.070 -3.294 2.990 1.00 0.00 C ATOM 228 C ILE A 15 -8.113 -4.210 2.235 1.00 0.00 C ATOM 229 O ILE A 15 -6.985 -4.440 2.670 1.00 0.00 O ATOM 230 CB ILE A 15 -10.044 -4.154 3.816 1.00 0.00 C ATOM 231 CG1 ILE A 15 -11.103 -3.270 4.482 1.00 0.00 C ATOM 232 CG2 ILE A 15 -9.290 -4.962 4.862 1.00 0.00 C ATOM 233 CD1 ILE A 15 -12.345 -4.025 4.901 1.00 0.00 C ATOM 0 H ILE A 15 -10.775 -2.615 1.976 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.501 -2.656 3.667 1.00 0.00 H new ATOM 0 HB ILE A 15 -10.546 -4.849 3.143 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -10.666 -2.791 5.358 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -11.386 -2.475 3.793 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -9.996 -5.563 5.435 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.573 -5.617 4.368 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -8.761 -4.285 5.533 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -13.051 -3.336 5.365 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -12.806 -4.481 4.025 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -12.074 -4.803 5.615 1.00 0.00 H new ATOM 245 N GLY A 16 -8.570 -4.729 1.100 1.00 0.00 N ATOM 246 CA GLY A 16 -7.742 -5.614 0.302 1.00 0.00 C ATOM 247 C GLY A 16 -6.603 -4.882 -0.380 1.00 0.00 C ATOM 248 O GLY A 16 -5.515 -5.433 -0.552 1.00 0.00 O ATOM 0 H GLY A 16 -9.499 -4.552 0.719 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.336 -6.399 0.939 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -8.359 -6.103 -0.452 1.00 0.00 H new ATOM 252 N LYS A 17 -6.852 -3.637 -0.770 1.00 0.00 N ATOM 253 CA LYS A 17 -5.839 -2.826 -1.437 1.00 0.00 C ATOM 254 C LYS A 17 -4.605 -2.672 -0.555 1.00 0.00 C ATOM 255 O LYS A 17 -3.482 -2.582 -1.052 1.00 0.00 O ATOM 256 CB LYS A 17 -6.406 -1.450 -1.791 1.00 0.00 C ATOM 257 CG LYS A 17 -5.460 -0.591 -2.613 1.00 0.00 C ATOM 258 CD LYS A 17 -4.747 0.438 -1.749 1.00 0.00 C ATOM 259 CE LYS A 17 -4.647 1.783 -2.453 1.00 0.00 C ATOM 260 NZ LYS A 17 -5.988 2.377 -2.708 1.00 0.00 N ATOM 0 H LYS A 17 -7.747 -3.167 -0.636 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.547 -3.334 -2.356 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.336 -1.582 -2.344 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.655 -0.922 -0.871 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.724 -1.227 -3.105 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.019 -0.083 -3.399 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.283 0.558 -0.807 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.747 0.079 -1.504 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.056 2.468 -1.845 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.119 1.660 -3.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.907 3.413 -2.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.358 2.023 -3.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.637 2.110 -1.941 1.00 0.00 H new ATOM 274 N GLY A 18 -4.822 -2.643 0.756 1.00 0.00 N ATOM 275 CA GLY A 18 -3.719 -2.506 1.686 1.00 0.00 C ATOM 276 C GLY A 18 -2.885 -3.769 1.774 1.00 0.00 C ATOM 277 O GLY A 18 -1.662 -3.704 1.898 1.00 0.00 O ATOM 0 H GLY A 18 -5.743 -2.712 1.190 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.085 -1.675 1.376 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.107 -2.259 2.674 1.00 0.00 H new ATOM 281 N LEU A 19 -3.548 -4.918 1.706 1.00 0.00 N ATOM 282 CA LEU A 19 -2.861 -6.201 1.776 1.00 0.00 C ATOM 283 C LEU A 19 -2.036 -6.439 0.517 1.00 0.00 C ATOM 284 O LEU A 19 -0.968 -7.050 0.569 1.00 0.00 O ATOM 285 CB LEU A 19 -3.870 -7.337 1.965 1.00 0.00 C ATOM 286 CG LEU A 19 -4.239 -7.642 3.418 1.00 0.00 C ATOM 287 CD1 LEU A 19 -5.652 -8.194 3.504 1.00 0.00 C ATOM 288 CD2 LEU A 19 -3.244 -8.621 4.024 1.00 0.00 C ATOM 0 H LEU A 19 -4.560 -4.987 1.602 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.188 -6.181 2.633 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.780 -7.088 1.420 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.464 -8.242 1.512 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.199 -6.713 3.987 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -5.897 -8.405 4.545 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.354 -7.460 3.107 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.720 -9.113 2.922 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.521 -8.828 5.058 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.254 -9.550 3.453 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.244 -8.188 3.996 1.00 0.00 H new ATOM 300 N ARG A 20 -2.537 -5.954 -0.613 1.00 0.00 N ATOM 301 CA ARG A 20 -1.843 -6.110 -1.885 1.00 0.00 C ATOM 302 C ARG A 20 -0.652 -5.163 -1.970 1.00 0.00 C ATOM 303 O ARG A 20 0.345 -5.461 -2.627 1.00 0.00 O ATOM 304 CB ARG A 20 -2.802 -5.849 -3.047 1.00 0.00 C ATOM 305 CG ARG A 20 -3.540 -7.092 -3.519 1.00 0.00 C ATOM 306 CD ARG A 20 -3.199 -7.434 -4.960 1.00 0.00 C ATOM 307 NE ARG A 20 -3.646 -8.777 -5.325 1.00 0.00 N ATOM 308 CZ ARG A 20 -3.227 -9.429 -6.408 1.00 0.00 C ATOM 309 NH1 ARG A 20 -2.353 -8.865 -7.234 1.00 0.00 N ATOM 310 NH2 ARG A 20 -3.683 -10.648 -6.667 1.00 0.00 N ATOM 0 H ARG A 20 -3.421 -5.449 -0.674 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.476 -7.134 -1.950 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.531 -5.097 -2.744 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.241 -5.430 -3.883 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.285 -7.933 -2.875 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.615 -6.934 -3.427 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -3.662 -6.705 -5.625 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.121 -7.359 -5.105 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.318 -9.242 -4.715 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.999 -7.928 -7.040 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -2.035 -9.369 -8.062 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.355 -11.086 -6.037 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -3.362 -11.147 -7.497 1.00 0.00 H new ATOM 324 N ALA A 21 -0.763 -4.020 -1.298 1.00 0.00 N ATOM 325 CA ALA A 21 0.306 -3.031 -1.296 1.00 0.00 C ATOM 326 C ALA A 21 1.460 -3.473 -0.406 1.00 0.00 C ATOM 327 O ALA A 21 2.627 -3.275 -0.738 1.00 0.00 O ATOM 328 CB ALA A 21 -0.227 -1.680 -0.844 1.00 0.00 C ATOM 0 H ALA A 21 -1.582 -3.758 -0.749 1.00 0.00 H new ATOM 0 HA ALA A 21 0.684 -2.937 -2.314 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.582 -0.950 -0.847 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.013 -1.353 -1.524 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.633 -1.768 0.164 1.00 0.00 H new ATOM 334 N ILE A 22 1.124 -4.078 0.729 1.00 0.00 N ATOM 335 CA ILE A 22 2.131 -4.553 1.667 1.00 0.00 C ATOM 336 C ILE A 22 2.890 -5.748 1.094 1.00 0.00 C ATOM 337 O ILE A 22 4.049 -5.982 1.437 1.00 0.00 O ATOM 338 CB ILE A 22 1.504 -4.952 3.016 1.00 0.00 C ATOM 339 CG1 ILE A 22 0.666 -3.800 3.572 1.00 0.00 C ATOM 340 CG2 ILE A 22 2.587 -5.351 4.011 1.00 0.00 C ATOM 341 CD1 ILE A 22 -0.552 -4.257 4.346 1.00 0.00 C ATOM 0 H ILE A 22 0.162 -4.250 1.020 1.00 0.00 H new ATOM 0 HA ILE A 22 2.825 -3.729 1.833 1.00 0.00 H new ATOM 0 HB ILE A 22 0.852 -5.811 2.855 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.291 -3.188 4.222 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.345 -3.164 2.747 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.126 -5.630 4.958 1.00 0.00 H new ATOM 0 HG22 ILE A 22 3.148 -6.198 3.617 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.263 -4.511 4.170 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -1.099 -3.387 4.711 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.198 -4.845 3.694 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.237 -4.869 5.192 1.00 0.00 H new ATOM 353 N ASN A 23 2.229 -6.496 0.216 1.00 0.00 N ATOM 354 CA ASN A 23 2.843 -7.665 -0.404 1.00 0.00 C ATOM 355 C ASN A 23 3.883 -7.245 -1.439 1.00 0.00 C ATOM 356 O ASN A 23 4.960 -7.836 -1.526 1.00 0.00 O ATOM 357 CB ASN A 23 1.773 -8.541 -1.061 1.00 0.00 C ATOM 358 CG ASN A 23 2.022 -10.020 -0.841 1.00 0.00 C ATOM 359 OD1 ASN A 23 1.295 -10.681 -0.098 1.00 0.00 O ATOM 360 ND2 ASN A 23 3.055 -10.549 -1.486 1.00 0.00 N ATOM 0 H ASN A 23 1.270 -6.314 -0.082 1.00 0.00 H new ATOM 0 HA ASN A 23 3.343 -8.241 0.375 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.794 -8.277 -0.660 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.745 -8.335 -2.131 1.00 0.00 H new ATOM 0 HD21 ASN A 23 3.272 -11.539 -1.376 1.00 0.00 H new ATOM 0 HD22 ASN A 23 3.631 -9.965 -2.092 1.00 0.00 H new ATOM 367 N ILE A 24 3.555 -6.221 -2.220 1.00 0.00 N ATOM 368 CA ILE A 24 4.461 -5.722 -3.246 1.00 0.00 C ATOM 369 C ILE A 24 5.629 -4.965 -2.621 1.00 0.00 C ATOM 370 O ILE A 24 6.752 -5.008 -3.130 1.00 0.00 O ATOM 371 CB ILE A 24 3.733 -4.795 -4.238 1.00 0.00 C ATOM 372 CG1 ILE A 24 2.463 -5.467 -4.762 1.00 0.00 C ATOM 373 CG2 ILE A 24 4.655 -4.421 -5.391 1.00 0.00 C ATOM 374 CD1 ILE A 24 1.412 -4.487 -5.237 1.00 0.00 C ATOM 0 H ILE A 24 2.668 -5.721 -2.161 1.00 0.00 H new ATOM 0 HA ILE A 24 4.839 -6.590 -3.786 1.00 0.00 H new ATOM 0 HB ILE A 24 3.449 -3.882 -3.715 1.00 0.00 H new ATOM 0 HG12 ILE A 24 2.726 -6.132 -5.585 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.039 -6.088 -3.973 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.125 -3.766 -6.083 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.533 -3.905 -5.002 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.968 -5.324 -5.914 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.540 -5.034 -5.595 1.00 0.00 H new ATOM 0 HD12 ILE A 24 1.120 -3.838 -4.411 1.00 0.00 H new ATOM 0 HD13 ILE A 24 1.818 -3.882 -6.048 1.00 0.00 H new ATOM 386 N ALA A 25 5.357 -4.272 -1.522 1.00 0.00 N ATOM 387 CA ALA A 25 6.385 -3.504 -0.829 1.00 0.00 C ATOM 388 C ALA A 25 7.340 -4.421 -0.070 1.00 0.00 C ATOM 389 O ALA A 25 8.502 -4.076 0.151 1.00 0.00 O ATOM 390 CB ALA A 25 5.742 -2.506 0.123 1.00 0.00 C ATOM 0 H ALA A 25 4.434 -4.226 -1.091 1.00 0.00 H new ATOM 0 HA ALA A 25 6.963 -2.960 -1.576 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.519 -1.938 0.635 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.106 -1.824 -0.441 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.140 -3.040 0.858 1.00 0.00 H new ATOM 396 N GLY A 26 6.845 -5.589 0.327 1.00 0.00 N ATOM 397 CA GLY A 26 7.670 -6.535 1.056 1.00 0.00 C ATOM 398 C GLY A 26 8.604 -7.312 0.150 1.00 0.00 C ATOM 399 O GLY A 26 9.687 -7.720 0.568 1.00 0.00 O ATOM 0 H GLY A 26 5.888 -5.897 0.157 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.256 -6.000 1.803 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.028 -7.232 1.594 1.00 0.00 H new ATOM 403 N THR A 27 8.184 -7.521 -1.095 1.00 0.00 N ATOM 404 CA THR A 27 8.992 -8.255 -2.060 1.00 0.00 C ATOM 405 C THR A 27 10.259 -7.482 -2.411 1.00 0.00 C ATOM 406 O THR A 27 11.365 -8.017 -2.335 1.00 0.00 O ATOM 407 CB THR A 27 8.184 -8.533 -3.330 1.00 0.00 C ATOM 408 OG1 THR A 27 6.796 -8.529 -3.048 1.00 0.00 O ATOM 409 CG2 THR A 27 8.519 -9.860 -3.974 1.00 0.00 C ATOM 0 H THR A 27 7.289 -7.192 -1.457 1.00 0.00 H new ATOM 0 HA THR A 27 9.280 -9.203 -1.605 1.00 0.00 H new ATOM 0 HB THR A 27 8.449 -7.736 -4.024 1.00 0.00 H new ATOM 0 HG1 THR A 27 6.294 -8.707 -3.871 1.00 0.00 H new ATOM 0 HG21 THR A 27 7.911 -9.994 -4.869 1.00 0.00 H new ATOM 0 HG22 THR A 27 9.574 -9.876 -4.247 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.314 -10.668 -3.271 1.00 0.00 H new ATOM 417 N THR A 28 10.091 -6.223 -2.796 1.00 0.00 N ATOM 418 CA THR A 28 11.222 -5.373 -3.157 1.00 0.00 C ATOM 419 C THR A 28 12.214 -5.271 -2.005 1.00 0.00 C ATOM 420 O THR A 28 13.418 -5.147 -2.219 1.00 0.00 O ATOM 421 CB THR A 28 10.735 -3.980 -3.556 1.00 0.00 C ATOM 422 OG1 THR A 28 11.834 -3.112 -3.776 1.00 0.00 O ATOM 423 CG2 THR A 28 9.844 -3.339 -2.517 1.00 0.00 C ATOM 0 H THR A 28 9.182 -5.766 -2.867 1.00 0.00 H new ATOM 0 HA THR A 28 11.729 -5.827 -4.008 1.00 0.00 H new ATOM 0 HB THR A 28 10.155 -4.124 -4.468 1.00 0.00 H new ATOM 0 HG1 THR A 28 11.504 -2.225 -4.032 1.00 0.00 H new ATOM 0 HG21 THR A 28 9.534 -2.353 -2.862 1.00 0.00 H new ATOM 0 HG22 THR A 28 8.964 -3.962 -2.359 1.00 0.00 H new ATOM 0 HG23 THR A 28 10.391 -3.239 -1.580 1.00 0.00 H new ATOM 431 N HIS A 29 11.696 -5.325 -0.781 1.00 0.00 N ATOM 432 CA HIS A 29 12.537 -5.239 0.408 1.00 0.00 C ATOM 433 C HIS A 29 13.487 -6.430 0.490 1.00 0.00 C ATOM 434 O HIS A 29 14.584 -6.326 1.040 1.00 0.00 O ATOM 435 CB HIS A 29 11.670 -5.172 1.667 1.00 0.00 C ATOM 436 CG HIS A 29 12.119 -4.138 2.650 1.00 0.00 C ATOM 437 ND1 HIS A 29 13.428 -3.721 2.759 1.00 0.00 N ATOM 438 CD2 HIS A 29 11.423 -3.430 3.572 1.00 0.00 C ATOM 439 CE1 HIS A 29 13.522 -2.803 3.705 1.00 0.00 C ATOM 440 NE2 HIS A 29 12.319 -2.609 4.215 1.00 0.00 N ATOM 0 H HIS A 29 10.700 -5.428 -0.587 1.00 0.00 H new ATOM 0 HA HIS A 29 13.132 -4.329 0.338 1.00 0.00 H new ATOM 0 HB2 HIS A 29 10.640 -4.963 1.378 1.00 0.00 H new ATOM 0 HB3 HIS A 29 11.673 -6.148 2.152 1.00 0.00 H new ATOM 0 HD2 HIS A 29 10.363 -3.498 3.766 1.00 0.00 H new ATOM 0 HE1 HIS A 29 14.427 -2.298 4.009 1.00 0.00 H new ATOM 0 HE2 HIS A 29 12.092 -1.956 4.965 1.00 0.00 H new ATOM 449 N ASP A 30 13.060 -7.562 -0.061 1.00 0.00 N ATOM 450 CA ASP A 30 13.872 -8.771 -0.053 1.00 0.00 C ATOM 451 C ASP A 30 15.050 -8.640 -1.010 1.00 0.00 C ATOM 452 O ASP A 30 16.201 -8.848 -0.629 1.00 0.00 O ATOM 453 CB ASP A 30 13.015 -9.977 -0.443 1.00 0.00 C ATOM 454 CG ASP A 30 13.137 -11.120 0.548 1.00 0.00 C ATOM 455 OD1 ASP A 30 14.191 -11.791 0.552 1.00 0.00 O ATOM 456 OD2 ASP A 30 12.180 -11.344 1.318 1.00 0.00 O ATOM 0 H ASP A 30 12.155 -7.666 -0.519 1.00 0.00 H new ATOM 0 HA ASP A 30 14.262 -8.916 0.954 1.00 0.00 H new ATOM 0 HB2 ASP A 30 11.971 -9.670 -0.512 1.00 0.00 H new ATOM 0 HB3 ASP A 30 13.311 -10.325 -1.433 1.00 0.00 H new ATOM 461 N VAL A 31 14.749 -8.294 -2.258 1.00 0.00 N ATOM 462 CA VAL A 31 15.771 -8.133 -3.282 1.00 0.00 C ATOM 463 C VAL A 31 16.926 -7.269 -2.788 1.00 0.00 C ATOM 464 O VAL A 31 18.088 -7.526 -3.109 1.00 0.00 O ATOM 465 CB VAL A 31 15.184 -7.500 -4.556 1.00 0.00 C ATOM 466 CG1 VAL A 31 16.161 -7.632 -5.705 1.00 0.00 C ATOM 467 CG2 VAL A 31 13.847 -8.136 -4.915 1.00 0.00 C ATOM 0 H VAL A 31 13.798 -8.119 -2.584 1.00 0.00 H new ATOM 0 HA VAL A 31 16.146 -9.130 -3.512 1.00 0.00 H new ATOM 0 HB VAL A 31 15.012 -6.441 -4.363 1.00 0.00 H new ATOM 0 HG11 VAL A 31 15.733 -7.180 -6.600 1.00 0.00 H new ATOM 0 HG12 VAL A 31 17.092 -7.124 -5.451 1.00 0.00 H new ATOM 0 HG13 VAL A 31 16.362 -8.687 -5.892 1.00 0.00 H new ATOM 0 HG21 VAL A 31 13.454 -7.671 -5.819 1.00 0.00 H new ATOM 0 HG22 VAL A 31 13.986 -9.203 -5.087 1.00 0.00 H new ATOM 0 HG23 VAL A 31 13.143 -7.990 -4.096 1.00 0.00 H new ATOM 477 N VAL A 32 16.601 -6.246 -2.009 1.00 0.00 N ATOM 478 CA VAL A 32 17.610 -5.344 -1.469 1.00 0.00 C ATOM 479 C VAL A 32 18.418 -6.021 -0.366 1.00 0.00 C ATOM 480 O VAL A 32 19.588 -5.703 -0.158 1.00 0.00 O ATOM 481 CB VAL A 32 16.972 -4.056 -0.913 1.00 0.00 C ATOM 482 CG1 VAL A 32 18.046 -3.070 -0.478 1.00 0.00 C ATOM 483 CG2 VAL A 32 16.049 -3.430 -1.947 1.00 0.00 C ATOM 0 H VAL A 32 15.645 -6.020 -1.736 1.00 0.00 H new ATOM 0 HA VAL A 32 18.275 -5.082 -2.292 1.00 0.00 H new ATOM 0 HB VAL A 32 16.377 -4.316 -0.037 1.00 0.00 H new ATOM 0 HG11 VAL A 32 17.575 -2.167 -0.089 1.00 0.00 H new ATOM 0 HG12 VAL A 32 18.662 -3.522 0.299 1.00 0.00 H new ATOM 0 HG13 VAL A 32 18.672 -2.813 -1.333 1.00 0.00 H new ATOM 0 HG21 VAL A 32 15.607 -2.522 -1.538 1.00 0.00 H new ATOM 0 HG22 VAL A 32 16.620 -3.184 -2.843 1.00 0.00 H new ATOM 0 HG23 VAL A 32 15.258 -4.135 -2.203 1.00 0.00 H new ATOM 493 N SER A 33 17.785 -6.955 0.337 1.00 0.00 N ATOM 494 CA SER A 33 18.446 -7.677 1.417 1.00 0.00 C ATOM 495 C SER A 33 19.419 -8.716 0.866 1.00 0.00 C ATOM 496 O SER A 33 20.418 -9.044 1.506 1.00 0.00 O ATOM 497 CB SER A 33 17.410 -8.356 2.314 1.00 0.00 C ATOM 498 OG SER A 33 17.802 -8.307 3.676 1.00 0.00 O ATOM 0 H SER A 33 16.816 -7.229 0.178 1.00 0.00 H new ATOM 0 HA SER A 33 19.011 -6.956 2.007 1.00 0.00 H new ATOM 0 HB2 SER A 33 16.443 -7.867 2.193 1.00 0.00 H new ATOM 0 HB3 SER A 33 17.283 -9.394 2.006 1.00 0.00 H new ATOM 0 HG SER A 33 17.122 -8.746 4.228 1.00 0.00 H new ATOM 504 N PHE A 34 19.119 -9.228 -0.323 1.00 0.00 N ATOM 505 CA PHE A 34 19.969 -10.228 -0.959 1.00 0.00 C ATOM 506 C PHE A 34 21.238 -9.589 -1.517 1.00 0.00 C ATOM 507 O PHE A 34 22.291 -10.221 -1.568 1.00 0.00 O ATOM 508 CB PHE A 34 19.204 -10.941 -2.078 1.00 0.00 C ATOM 509 CG PHE A 34 19.031 -12.414 -1.842 1.00 0.00 C ATOM 510 CD1 PHE A 34 18.369 -12.876 -0.715 1.00 0.00 C ATOM 511 CD2 PHE A 34 19.531 -13.336 -2.747 1.00 0.00 C ATOM 512 CE1 PHE A 34 18.208 -14.231 -0.496 1.00 0.00 C ATOM 513 CE2 PHE A 34 19.373 -14.693 -2.532 1.00 0.00 C ATOM 514 CZ PHE A 34 18.711 -15.141 -1.406 1.00 0.00 C ATOM 0 H PHE A 34 18.295 -8.968 -0.865 1.00 0.00 H new ATOM 0 HA PHE A 34 20.256 -10.959 -0.203 1.00 0.00 H new ATOM 0 HB2 PHE A 34 18.222 -10.481 -2.186 1.00 0.00 H new ATOM 0 HB3 PHE A 34 19.731 -10.792 -3.020 1.00 0.00 H new ATOM 0 HD1 PHE A 34 17.975 -12.169 -0.000 1.00 0.00 H new ATOM 0 HD2 PHE A 34 20.050 -12.992 -3.630 1.00 0.00 H new ATOM 0 HE1 PHE A 34 17.690 -14.578 0.385 1.00 0.00 H new ATOM 0 HE2 PHE A 34 19.767 -15.402 -3.245 1.00 0.00 H new ATOM 0 HZ PHE A 34 18.587 -16.200 -1.237 1.00 0.00 H new ATOM 524 N PHE A 35 21.125 -8.333 -1.936 1.00 0.00 N ATOM 525 CA PHE A 35 22.261 -7.606 -2.491 1.00 0.00 C ATOM 526 C PHE A 35 23.162 -7.058 -1.385 1.00 0.00 C ATOM 527 O PHE A 35 24.279 -6.610 -1.652 1.00 0.00 O ATOM 528 CB PHE A 35 21.775 -6.462 -3.382 1.00 0.00 C ATOM 529 CG PHE A 35 22.705 -6.149 -4.520 1.00 0.00 C ATOM 530 CD1 PHE A 35 22.973 -7.100 -5.491 1.00 0.00 C ATOM 531 CD2 PHE A 35 23.309 -4.907 -4.616 1.00 0.00 C ATOM 532 CE1 PHE A 35 23.827 -6.815 -6.540 1.00 0.00 C ATOM 533 CE2 PHE A 35 24.165 -4.617 -5.661 1.00 0.00 C ATOM 534 CZ PHE A 35 24.425 -5.572 -6.624 1.00 0.00 C ATOM 0 H PHE A 35 20.258 -7.797 -1.902 1.00 0.00 H new ATOM 0 HA PHE A 35 22.844 -8.305 -3.091 1.00 0.00 H new ATOM 0 HB2 PHE A 35 20.795 -6.717 -3.785 1.00 0.00 H new ATOM 0 HB3 PHE A 35 21.646 -5.568 -2.773 1.00 0.00 H new ATOM 0 HD1 PHE A 35 22.510 -8.074 -5.428 1.00 0.00 H new ATOM 0 HD2 PHE A 35 23.109 -4.156 -3.866 1.00 0.00 H new ATOM 0 HE1 PHE A 35 24.027 -7.563 -7.293 1.00 0.00 H new ATOM 0 HE2 PHE A 35 24.630 -3.644 -5.725 1.00 0.00 H new ATOM 0 HZ PHE A 35 25.094 -5.348 -7.441 1.00 0.00 H new ATOM 544 N ARG A 36 22.677 -7.090 -0.147 1.00 0.00 N ATOM 545 CA ARG A 36 23.445 -6.594 0.992 1.00 0.00 C ATOM 546 C ARG A 36 24.826 -7.244 1.049 1.00 0.00 C ATOM 547 O ARG A 36 25.846 -6.561 0.965 1.00 0.00 O ATOM 548 CB ARG A 36 22.691 -6.855 2.296 1.00 0.00 C ATOM 549 CG ARG A 36 21.757 -5.724 2.693 1.00 0.00 C ATOM 550 CD ARG A 36 20.754 -6.174 3.745 1.00 0.00 C ATOM 551 NE ARG A 36 19.625 -5.251 3.857 1.00 0.00 N ATOM 552 CZ ARG A 36 19.677 -4.095 4.516 1.00 0.00 C ATOM 553 NH1 ARG A 36 20.797 -3.715 5.117 1.00 0.00 N ATOM 554 NH2 ARG A 36 18.605 -3.317 4.570 1.00 0.00 N ATOM 0 H ARG A 36 21.755 -7.454 0.094 1.00 0.00 H new ATOM 0 HA ARG A 36 23.577 -5.519 0.865 1.00 0.00 H new ATOM 0 HB2 ARG A 36 22.114 -7.774 2.195 1.00 0.00 H new ATOM 0 HB3 ARG A 36 23.412 -7.018 3.097 1.00 0.00 H new ATOM 0 HG2 ARG A 36 22.340 -4.887 3.078 1.00 0.00 H new ATOM 0 HG3 ARG A 36 21.225 -5.363 1.812 1.00 0.00 H new ATOM 0 HD2 ARG A 36 20.386 -7.168 3.493 1.00 0.00 H new ATOM 0 HD3 ARG A 36 21.253 -6.255 4.711 1.00 0.00 H new ATOM 0 HE ARG A 36 18.748 -5.507 3.404 1.00 0.00 H new ATOM 0 HH11 ARG A 36 21.625 -4.309 5.076 1.00 0.00 H new ATOM 0 HH12 ARG A 36 20.830 -2.828 5.620 1.00 0.00 H new ATOM 0 HH21 ARG A 36 17.743 -3.604 4.107 1.00 0.00 H new ATOM 0 HH22 ARG A 36 18.643 -2.431 5.074 1.00 0.00 H new ATOM 568 N PRO A 37 24.879 -8.582 1.196 1.00 0.00 N ATOM 569 CA PRO A 37 26.147 -9.316 1.264 1.00 0.00 C ATOM 570 C PRO A 37 26.895 -9.305 -0.066 1.00 0.00 C ATOM 571 O PRO A 37 26.295 -9.122 -1.125 1.00 0.00 O ATOM 572 CB PRO A 37 25.716 -10.740 1.621 1.00 0.00 C ATOM 573 CG PRO A 37 24.311 -10.848 1.138 1.00 0.00 C ATOM 574 CD PRO A 37 23.714 -9.478 1.303 1.00 0.00 C ATOM 0 HA PRO A 37 26.836 -8.872 1.983 1.00 0.00 H new ATOM 0 HB2 PRO A 37 26.357 -11.479 1.140 1.00 0.00 H new ATOM 0 HB3 PRO A 37 25.779 -10.914 2.695 1.00 0.00 H new ATOM 0 HG2 PRO A 37 24.279 -11.165 0.096 1.00 0.00 H new ATOM 0 HG3 PRO A 37 23.756 -11.588 1.714 1.00 0.00 H new ATOM 0 HD2 PRO A 37 22.973 -9.267 0.532 1.00 0.00 H new ATOM 0 HD3 PRO A 37 23.212 -9.372 2.265 1.00 0.00 H new ATOM 582 N LYS A 38 28.208 -9.498 0.000 1.00 0.00 N ATOM 583 CA LYS A 38 29.038 -9.512 -1.200 1.00 0.00 C ATOM 584 C LYS A 38 30.008 -10.688 -1.179 1.00 0.00 C ATOM 585 O LYS A 38 31.007 -10.669 -0.461 1.00 0.00 O ATOM 586 CB LYS A 38 29.816 -8.198 -1.321 1.00 0.00 C ATOM 587 CG LYS A 38 30.504 -8.019 -2.663 1.00 0.00 C ATOM 588 CD LYS A 38 29.666 -7.171 -3.608 1.00 0.00 C ATOM 589 CE LYS A 38 30.503 -6.618 -4.752 1.00 0.00 C ATOM 590 NZ LYS A 38 30.825 -5.178 -4.558 1.00 0.00 N ATOM 0 H LYS A 38 28.720 -9.647 0.870 1.00 0.00 H new ATOM 0 HA LYS A 38 28.382 -9.622 -2.064 1.00 0.00 H new ATOM 0 HB2 LYS A 38 29.132 -7.365 -1.159 1.00 0.00 H new ATOM 0 HB3 LYS A 38 30.565 -8.155 -0.530 1.00 0.00 H new ATOM 0 HG2 LYS A 38 31.476 -7.549 -2.515 1.00 0.00 H new ATOM 0 HG3 LYS A 38 30.687 -8.995 -3.113 1.00 0.00 H new ATOM 0 HD2 LYS A 38 28.850 -7.771 -4.010 1.00 0.00 H new ATOM 0 HD3 LYS A 38 29.214 -6.347 -3.055 1.00 0.00 H new ATOM 0 HE2 LYS A 38 31.428 -7.189 -4.834 1.00 0.00 H new ATOM 0 HE3 LYS A 38 29.965 -6.746 -5.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 31.396 -4.839 -5.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 29.943 -4.629 -4.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 31.361 -5.058 -3.675 1.00 0.00 H new ATOM 604 N LYS A 39 29.706 -11.711 -1.972 1.00 0.00 N ATOM 605 CA LYS A 39 30.550 -12.897 -2.045 1.00 0.00 C ATOM 606 C LYS A 39 30.670 -13.563 -0.677 1.00 0.00 C ATOM 607 O LYS A 39 31.703 -14.146 -0.347 1.00 0.00 O ATOM 608 CB LYS A 39 31.938 -12.530 -2.571 1.00 0.00 C ATOM 609 CG LYS A 39 31.907 -11.785 -3.897 1.00 0.00 C ATOM 610 CD LYS A 39 32.743 -10.515 -3.846 1.00 0.00 C ATOM 611 CE LYS A 39 34.230 -10.829 -3.799 1.00 0.00 C ATOM 612 NZ LYS A 39 35.000 -9.761 -3.102 1.00 0.00 N ATOM 0 H LYS A 39 28.883 -11.742 -2.573 1.00 0.00 H new ATOM 0 HA LYS A 39 30.085 -13.602 -2.733 1.00 0.00 H new ATOM 0 HB2 LYS A 39 32.448 -11.915 -1.830 1.00 0.00 H new ATOM 0 HB3 LYS A 39 32.526 -13.440 -2.688 1.00 0.00 H new ATOM 0 HG2 LYS A 39 32.280 -12.435 -4.689 1.00 0.00 H new ATOM 0 HG3 LYS A 39 30.877 -11.533 -4.149 1.00 0.00 H new ATOM 0 HD2 LYS A 39 32.527 -9.901 -4.720 1.00 0.00 H new ATOM 0 HD3 LYS A 39 32.465 -9.930 -2.969 1.00 0.00 H new ATOM 0 HE2 LYS A 39 34.385 -11.780 -3.289 1.00 0.00 H new ATOM 0 HE3 LYS A 39 34.609 -10.946 -4.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 36.009 -10.012 -3.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 34.873 -8.858 -3.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 34.656 -9.666 -2.125 1.00 0.00 H new ATOM 626 N LYS A 40 29.607 -13.469 0.114 1.00 0.00 N ATOM 627 CA LYS A 40 29.590 -14.062 1.447 1.00 0.00 C ATOM 628 C LYS A 40 28.648 -15.260 1.497 1.00 0.00 C ATOM 629 O LYS A 40 28.882 -16.218 2.232 1.00 0.00 O ATOM 630 CB LYS A 40 29.165 -13.022 2.486 1.00 0.00 C ATOM 631 CG LYS A 40 30.155 -11.877 2.641 1.00 0.00 C ATOM 632 CD LYS A 40 31.311 -12.262 3.549 1.00 0.00 C ATOM 633 CE LYS A 40 32.075 -11.036 4.026 1.00 0.00 C ATOM 634 NZ LYS A 40 31.206 -10.109 4.802 1.00 0.00 N ATOM 0 H LYS A 40 28.746 -12.988 -0.144 1.00 0.00 H new ATOM 0 HA LYS A 40 30.599 -14.405 1.677 1.00 0.00 H new ATOM 0 HB2 LYS A 40 28.193 -12.616 2.205 1.00 0.00 H new ATOM 0 HB3 LYS A 40 29.038 -13.515 3.450 1.00 0.00 H new ATOM 0 HG2 LYS A 40 30.539 -11.591 1.662 1.00 0.00 H new ATOM 0 HG3 LYS A 40 29.644 -11.005 3.050 1.00 0.00 H new ATOM 0 HD2 LYS A 40 30.932 -12.814 4.409 1.00 0.00 H new ATOM 0 HD3 LYS A 40 31.988 -12.929 3.016 1.00 0.00 H new ATOM 0 HE2 LYS A 40 32.915 -11.350 4.645 1.00 0.00 H new ATOM 0 HE3 LYS A 40 32.491 -10.510 3.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 31.797 -9.506 5.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 30.662 -9.512 4.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 30.551 -10.660 5.393 1.00 0.00 H new ATOM 648 N LYS A 41 27.581 -15.197 0.706 1.00 0.00 N ATOM 649 CA LYS A 41 26.601 -16.277 0.657 1.00 0.00 C ATOM 650 C LYS A 41 25.689 -16.125 -0.556 1.00 0.00 C ATOM 651 O LYS A 41 24.466 -16.068 -0.426 1.00 0.00 O ATOM 652 CB LYS A 41 25.769 -16.296 1.939 1.00 0.00 C ATOM 653 CG LYS A 41 24.896 -17.533 2.079 1.00 0.00 C ATOM 654 CD LYS A 41 25.732 -18.784 2.305 1.00 0.00 C ATOM 655 CE LYS A 41 25.235 -19.947 1.463 1.00 0.00 C ATOM 656 NZ LYS A 41 25.711 -19.855 0.054 1.00 0.00 N ATOM 0 H LYS A 41 27.373 -14.410 0.091 1.00 0.00 H new ATOM 0 HA LYS A 41 27.138 -17.221 0.569 1.00 0.00 H new ATOM 0 HB2 LYS A 41 26.438 -16.234 2.797 1.00 0.00 H new ATOM 0 HB3 LYS A 41 25.135 -15.409 1.964 1.00 0.00 H new ATOM 0 HG2 LYS A 41 24.206 -17.400 2.912 1.00 0.00 H new ATOM 0 HG3 LYS A 41 24.291 -17.656 1.181 1.00 0.00 H new ATOM 0 HD2 LYS A 41 26.774 -18.576 2.060 1.00 0.00 H new ATOM 0 HD3 LYS A 41 25.701 -19.058 3.360 1.00 0.00 H new ATOM 0 HE2 LYS A 41 25.577 -20.885 1.901 1.00 0.00 H new ATOM 0 HE3 LYS A 41 24.145 -19.967 1.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 25.351 -20.666 -0.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 25.364 -18.972 -0.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 26.751 -19.862 0.038 1.00 0.00 H new ATOM 670 N HIS A 42 26.294 -16.060 -1.739 1.00 0.00 N ATOM 671 CA HIS A 42 25.538 -15.915 -2.977 1.00 0.00 C ATOM 672 C HIS A 42 25.178 -17.278 -3.559 1.00 0.00 C ATOM 673 O HIS A 42 25.666 -18.295 -3.025 1.00 0.00 O ATOM 674 CB HIS A 42 26.343 -15.107 -3.998 1.00 0.00 C ATOM 675 CG HIS A 42 27.627 -15.762 -4.399 1.00 0.00 C ATOM 676 ND1 HIS A 42 28.762 -15.744 -3.613 1.00 0.00 N ATOM 677 CD2 HIS A 42 27.955 -16.462 -5.513 1.00 0.00 C ATOM 678 CE1 HIS A 42 29.729 -16.401 -4.228 1.00 0.00 C ATOM 679 NE2 HIS A 42 29.266 -16.848 -5.380 1.00 0.00 N ATOM 680 OXT HIS A 42 24.411 -17.315 -4.544 1.00 0.00 O ATOM 0 H HIS A 42 27.305 -16.106 -1.865 1.00 0.00 H new ATOM 0 HA HIS A 42 24.614 -15.383 -2.749 1.00 0.00 H new ATOM 0 HB2 HIS A 42 25.732 -14.948 -4.887 1.00 0.00 H new ATOM 0 HB3 HIS A 42 26.561 -14.124 -3.581 1.00 0.00 H new ATOM 0 HD2 HIS A 42 27.306 -16.676 -6.349 1.00 0.00 H new ATOM 0 HE1 HIS A 42 30.730 -16.548 -3.851 1.00 0.00 H new ATOM 0 HE2 HIS A 42 29.796 -17.392 -6.061 1.00 0.00 H new TER 689 HIS A 42