USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.0184 X(o=-0.018,f=-0.41) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.163 USER MOD Single : A 29 HIS : no HD1:sc= -0.12 X(o=-0.12,f=-0.41) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HD1:sc= -1.52 K(o=-1.5,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -32.843 3.779 0.012 1.00 0.00 N ATOM 2 CA GLY A 1 -33.196 4.261 -1.353 1.00 0.00 C ATOM 3 C GLY A 1 -32.049 4.118 -2.336 1.00 0.00 C ATOM 4 O GLY A 1 -32.235 3.624 -3.449 1.00 0.00 O ATOM 0 H1 GLY A 1 -33.660 3.899 0.644 1.00 0.00 H new ATOM 0 H2 GLY A 1 -32.583 2.773 -0.032 1.00 0.00 H new ATOM 0 H3 GLY A 1 -32.039 4.329 0.377 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -34.057 3.702 -1.721 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -33.495 5.308 -1.299 1.00 0.00 H new ATOM 10 N LYS A 2 -30.862 4.552 -1.924 1.00 0.00 N ATOM 11 CA LYS A 2 -29.681 4.469 -2.777 1.00 0.00 C ATOM 12 C LYS A 2 -28.933 3.161 -2.541 1.00 0.00 C ATOM 13 O LYS A 2 -28.632 2.803 -1.404 1.00 0.00 O ATOM 14 CB LYS A 2 -28.755 5.656 -2.514 1.00 0.00 C ATOM 15 CG LYS A 2 -28.365 5.813 -1.052 1.00 0.00 C ATOM 16 CD LYS A 2 -29.158 6.922 -0.379 1.00 0.00 C ATOM 17 CE LYS A 2 -29.405 6.620 1.088 1.00 0.00 C ATOM 18 NZ LYS A 2 -30.642 7.278 1.592 1.00 0.00 N ATOM 0 H LYS A 2 -30.692 4.964 -1.007 1.00 0.00 H new ATOM 0 HA LYS A 2 -30.008 4.496 -3.816 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -27.851 5.540 -3.112 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -29.245 6.570 -2.851 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -28.534 4.873 -0.526 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -27.299 6.031 -0.980 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -28.618 7.864 -0.471 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -30.112 7.050 -0.891 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -29.485 5.542 1.228 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -28.551 6.955 1.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -30.774 7.046 2.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -30.556 8.309 1.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -31.461 6.939 1.048 1.00 0.00 H new ATOM 32 N ILE A 3 -28.633 2.455 -3.628 1.00 0.00 N ATOM 33 CA ILE A 3 -27.920 1.189 -3.551 1.00 0.00 C ATOM 34 C ILE A 3 -26.620 1.330 -2.756 1.00 0.00 C ATOM 35 O ILE A 3 -25.656 1.926 -3.234 1.00 0.00 O ATOM 36 CB ILE A 3 -27.592 0.654 -4.958 1.00 0.00 C ATOM 37 CG1 ILE A 3 -28.808 0.779 -5.880 1.00 0.00 C ATOM 38 CG2 ILE A 3 -27.139 -0.789 -4.871 1.00 0.00 C ATOM 39 CD1 ILE A 3 -28.716 1.940 -6.845 1.00 0.00 C ATOM 0 H ILE A 3 -28.875 2.743 -4.576 1.00 0.00 H new ATOM 0 HA ILE A 3 -28.576 0.485 -3.039 1.00 0.00 H new ATOM 0 HB ILE A 3 -26.784 1.252 -5.379 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -28.922 -0.146 -6.446 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -29.705 0.893 -5.272 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -26.909 -1.159 -5.870 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -26.248 -0.854 -4.246 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -27.933 -1.394 -4.434 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -29.611 1.968 -7.467 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -28.633 2.872 -6.286 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -27.838 1.818 -7.479 1.00 0.00 H new ATOM 51 N PRO A 4 -26.577 0.782 -1.527 1.00 0.00 N ATOM 52 CA PRO A 4 -25.387 0.855 -0.674 1.00 0.00 C ATOM 53 C PRO A 4 -24.319 -0.165 -1.058 1.00 0.00 C ATOM 54 O PRO A 4 -23.252 -0.216 -0.446 1.00 0.00 O ATOM 55 CB PRO A 4 -25.947 0.544 0.713 1.00 0.00 C ATOM 56 CG PRO A 4 -27.093 -0.371 0.453 1.00 0.00 C ATOM 57 CD PRO A 4 -27.680 0.051 -0.870 1.00 0.00 C ATOM 0 HA PRO A 4 -24.886 1.820 -0.752 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -25.197 0.071 1.347 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -26.271 1.451 1.223 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -26.762 -1.409 0.418 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -27.835 -0.300 1.248 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -27.997 -0.809 -1.460 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -28.556 0.685 -0.735 1.00 0.00 H new ATOM 65 N VAL A 5 -24.608 -0.980 -2.070 1.00 0.00 N ATOM 66 CA VAL A 5 -23.675 -1.993 -2.526 1.00 0.00 C ATOM 67 C VAL A 5 -22.343 -1.375 -2.934 1.00 0.00 C ATOM 68 O VAL A 5 -21.290 -2.001 -2.808 1.00 0.00 O ATOM 69 CB VAL A 5 -24.258 -2.777 -3.713 1.00 0.00 C ATOM 70 CG1 VAL A 5 -23.328 -3.906 -4.106 1.00 0.00 C ATOM 71 CG2 VAL A 5 -25.642 -3.314 -3.373 1.00 0.00 C ATOM 0 H VAL A 5 -25.486 -0.954 -2.588 1.00 0.00 H new ATOM 0 HA VAL A 5 -23.505 -2.675 -1.693 1.00 0.00 H new ATOM 0 HB VAL A 5 -24.355 -2.099 -4.561 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -23.754 -4.452 -4.948 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -22.359 -3.496 -4.392 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -23.200 -4.583 -3.261 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -26.038 -3.866 -4.226 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -25.573 -3.978 -2.511 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -26.307 -2.483 -3.138 1.00 0.00 H new ATOM 81 N LYS A 6 -22.390 -0.139 -3.423 1.00 0.00 N ATOM 82 CA LYS A 6 -21.182 0.561 -3.842 1.00 0.00 C ATOM 83 C LYS A 6 -20.341 0.950 -2.632 1.00 0.00 C ATOM 84 O LYS A 6 -19.115 1.019 -2.710 1.00 0.00 O ATOM 85 CB LYS A 6 -21.546 1.803 -4.657 1.00 0.00 C ATOM 86 CG LYS A 6 -20.347 2.658 -5.037 1.00 0.00 C ATOM 87 CD LYS A 6 -19.994 3.638 -3.932 1.00 0.00 C ATOM 88 CE LYS A 6 -19.502 4.961 -4.494 1.00 0.00 C ATOM 89 NZ LYS A 6 -20.052 6.125 -3.742 1.00 0.00 N ATOM 0 H LYS A 6 -23.250 0.397 -3.538 1.00 0.00 H new ATOM 0 HA LYS A 6 -20.594 -0.110 -4.469 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -22.062 1.492 -5.565 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -22.247 2.410 -4.084 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -19.491 2.016 -5.243 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -20.564 3.205 -5.955 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -20.869 3.811 -3.305 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -19.225 3.205 -3.293 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -18.413 4.988 -4.458 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -19.788 5.039 -5.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -19.692 7.008 -4.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -21.090 6.115 -3.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -19.758 6.065 -2.746 1.00 0.00 H new ATOM 103 N ALA A 7 -21.011 1.196 -1.509 1.00 0.00 N ATOM 104 CA ALA A 7 -20.323 1.572 -0.280 1.00 0.00 C ATOM 105 C ALA A 7 -19.468 0.419 0.232 1.00 0.00 C ATOM 106 O ALA A 7 -18.315 0.613 0.621 1.00 0.00 O ATOM 107 CB ALA A 7 -21.328 1.998 0.779 1.00 0.00 C ATOM 0 H ALA A 7 -22.026 1.142 -1.426 1.00 0.00 H new ATOM 0 HA ALA A 7 -19.667 2.415 -0.497 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -20.800 2.276 1.691 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -21.899 2.852 0.416 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -22.006 1.171 0.990 1.00 0.00 H new ATOM 113 N ILE A 8 -20.037 -0.782 0.229 1.00 0.00 N ATOM 114 CA ILE A 8 -19.324 -1.966 0.690 1.00 0.00 C ATOM 115 C ILE A 8 -18.147 -2.283 -0.222 1.00 0.00 C ATOM 116 O ILE A 8 -17.038 -2.543 0.245 1.00 0.00 O ATOM 117 CB ILE A 8 -20.251 -3.196 0.750 1.00 0.00 C ATOM 118 CG1 ILE A 8 -21.587 -2.830 1.403 1.00 0.00 C ATOM 119 CG2 ILE A 8 -19.576 -4.331 1.505 1.00 0.00 C ATOM 120 CD1 ILE A 8 -22.789 -3.263 0.593 1.00 0.00 C ATOM 0 H ILE A 8 -20.990 -0.960 -0.088 1.00 0.00 H new ATOM 0 HA ILE A 8 -18.960 -1.744 1.693 1.00 0.00 H new ATOM 0 HB ILE A 8 -20.450 -3.531 -0.268 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -21.639 -3.289 2.390 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -21.627 -1.751 1.551 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -20.243 -5.193 1.539 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -18.652 -4.607 0.997 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -19.349 -4.008 2.521 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -23.702 -2.973 1.113 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -22.760 -2.783 -0.385 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -22.772 -4.346 0.467 1.00 0.00 H new ATOM 132 N LYS A 9 -18.398 -2.258 -1.524 1.00 0.00 N ATOM 133 CA LYS A 9 -17.361 -2.542 -2.509 1.00 0.00 C ATOM 134 C LYS A 9 -16.190 -1.581 -2.356 1.00 0.00 C ATOM 135 O LYS A 9 -15.028 -1.981 -2.443 1.00 0.00 O ATOM 136 CB LYS A 9 -17.932 -2.448 -3.927 1.00 0.00 C ATOM 137 CG LYS A 9 -16.921 -2.774 -5.013 1.00 0.00 C ATOM 138 CD LYS A 9 -17.137 -1.917 -6.250 1.00 0.00 C ATOM 139 CE LYS A 9 -16.048 -2.147 -7.285 1.00 0.00 C ATOM 140 NZ LYS A 9 -14.920 -1.188 -7.127 1.00 0.00 N ATOM 0 H LYS A 9 -19.312 -2.044 -1.924 1.00 0.00 H new ATOM 0 HA LYS A 9 -17.001 -3.556 -2.338 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -18.779 -3.129 -4.014 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -18.315 -1.440 -4.089 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -15.912 -2.617 -4.632 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -17.000 -3.828 -5.281 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -18.109 -2.145 -6.687 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -17.154 -0.865 -5.966 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -15.673 -3.167 -7.197 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -16.471 -2.049 -8.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -14.199 -1.378 -7.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -15.273 -0.216 -7.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -14.500 -1.299 -6.182 1.00 0.00 H new ATOM 154 N GLN A 10 -16.502 -0.312 -2.123 1.00 0.00 N ATOM 155 CA GLN A 10 -15.475 0.707 -1.950 1.00 0.00 C ATOM 156 C GLN A 10 -14.770 0.536 -0.610 1.00 0.00 C ATOM 157 O GLN A 10 -13.564 0.756 -0.499 1.00 0.00 O ATOM 158 CB GLN A 10 -16.091 2.105 -2.043 1.00 0.00 C ATOM 159 CG GLN A 10 -15.060 3.219 -2.139 1.00 0.00 C ATOM 160 CD GLN A 10 -15.690 4.598 -2.120 1.00 0.00 C ATOM 161 OE1 GLN A 10 -16.033 5.124 -1.064 1.00 0.00 O ATOM 162 NE2 GLN A 10 -15.844 5.192 -3.300 1.00 0.00 N ATOM 0 H GLN A 10 -17.458 0.036 -2.050 1.00 0.00 H new ATOM 0 HA GLN A 10 -14.741 0.591 -2.747 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -16.743 2.148 -2.915 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -16.718 2.276 -1.168 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -14.358 3.132 -1.309 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -14.485 3.099 -3.057 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -15.545 4.718 -4.152 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -16.261 6.121 -3.353 1.00 0.00 H new ATOM 171 N ALA A 11 -15.530 0.133 0.402 1.00 0.00 N ATOM 172 CA ALA A 11 -14.980 -0.078 1.733 1.00 0.00 C ATOM 173 C ALA A 11 -14.140 -1.348 1.773 1.00 0.00 C ATOM 174 O ALA A 11 -13.127 -1.415 2.467 1.00 0.00 O ATOM 175 CB ALA A 11 -16.097 -0.144 2.765 1.00 0.00 C ATOM 0 H ALA A 11 -16.530 -0.054 0.324 1.00 0.00 H new ATOM 0 HA ALA A 11 -14.334 0.766 1.975 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -15.669 -0.302 3.755 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -16.656 0.792 2.757 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -16.767 -0.969 2.524 1.00 0.00 H new ATOM 181 N GLY A 12 -14.565 -2.351 1.013 1.00 0.00 N ATOM 182 CA GLY A 12 -13.839 -3.605 0.966 1.00 0.00 C ATOM 183 C GLY A 12 -12.526 -3.472 0.221 1.00 0.00 C ATOM 184 O GLY A 12 -11.586 -4.227 0.466 1.00 0.00 O ATOM 0 H GLY A 12 -15.400 -2.317 0.428 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -13.646 -3.951 1.982 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -14.455 -4.363 0.483 1.00 0.00 H new ATOM 188 N LYS A 13 -12.463 -2.505 -0.687 1.00 0.00 N ATOM 189 CA LYS A 13 -11.257 -2.266 -1.469 1.00 0.00 C ATOM 190 C LYS A 13 -10.177 -1.616 -0.608 1.00 0.00 C ATOM 191 O LYS A 13 -9.002 -1.974 -0.694 1.00 0.00 O ATOM 192 CB LYS A 13 -11.575 -1.379 -2.676 1.00 0.00 C ATOM 193 CG LYS A 13 -11.436 -2.094 -4.009 1.00 0.00 C ATOM 194 CD LYS A 13 -12.320 -3.329 -4.073 1.00 0.00 C ATOM 195 CE LYS A 13 -12.490 -3.820 -5.503 1.00 0.00 C ATOM 196 NZ LYS A 13 -13.637 -4.759 -5.637 1.00 0.00 N ATOM 0 H LYS A 13 -13.235 -1.873 -0.900 1.00 0.00 H new ATOM 0 HA LYS A 13 -10.883 -3.226 -1.826 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -12.593 -1.001 -2.580 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.911 -0.514 -2.666 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -11.701 -1.413 -4.818 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.396 -2.381 -4.162 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.884 -4.121 -3.465 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -13.297 -3.101 -3.647 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.641 -2.966 -6.164 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.575 -4.316 -5.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -13.718 -5.070 -6.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -13.482 -5.586 -5.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -14.514 -4.278 -5.352 1.00 0.00 H new ATOM 210 N VAL A 14 -10.586 -0.662 0.222 1.00 0.00 N ATOM 211 CA VAL A 14 -9.662 0.035 1.099 1.00 0.00 C ATOM 212 C VAL A 14 -8.991 -0.933 2.067 1.00 0.00 C ATOM 213 O VAL A 14 -7.806 -0.801 2.374 1.00 0.00 O ATOM 214 CB VAL A 14 -10.379 1.135 1.904 1.00 0.00 C ATOM 215 CG1 VAL A 14 -9.365 2.081 2.514 1.00 0.00 C ATOM 216 CG2 VAL A 14 -11.363 1.895 1.023 1.00 0.00 C ATOM 0 H VAL A 14 -11.556 -0.356 0.303 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.904 0.494 0.465 1.00 0.00 H new ATOM 0 HB VAL A 14 -10.943 0.664 2.709 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -9.884 2.854 3.081 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -8.704 1.526 3.179 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -8.777 2.544 1.722 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -11.858 2.667 1.612 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -10.827 2.359 0.195 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -12.109 1.204 0.631 1.00 0.00 H new ATOM 226 N ILE A 15 -9.757 -1.911 2.539 1.00 0.00 N ATOM 227 CA ILE A 15 -9.237 -2.906 3.466 1.00 0.00 C ATOM 228 C ILE A 15 -8.269 -3.847 2.762 1.00 0.00 C ATOM 229 O ILE A 15 -7.264 -4.268 3.337 1.00 0.00 O ATOM 230 CB ILE A 15 -10.373 -3.730 4.103 1.00 0.00 C ATOM 231 CG1 ILE A 15 -11.439 -2.804 4.691 1.00 0.00 C ATOM 232 CG2 ILE A 15 -9.818 -4.656 5.177 1.00 0.00 C ATOM 233 CD1 ILE A 15 -12.770 -3.485 4.919 1.00 0.00 C ATOM 0 H ILE A 15 -10.739 -2.035 2.294 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.710 -2.367 4.254 1.00 0.00 H new ATOM 0 HB ILE A 15 -10.837 -4.340 3.328 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -11.078 -2.403 5.638 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -11.583 -1.957 4.020 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -10.632 -5.231 5.618 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -9.093 -5.337 4.731 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -9.331 -4.064 5.952 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -13.478 -2.769 5.337 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -13.153 -3.862 3.971 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -12.640 -4.315 5.614 1.00 0.00 H new ATOM 245 N GLY A 16 -8.576 -4.173 1.511 1.00 0.00 N ATOM 246 CA GLY A 16 -7.721 -5.059 0.745 1.00 0.00 C ATOM 247 C GLY A 16 -6.409 -4.404 0.368 1.00 0.00 C ATOM 248 O GLY A 16 -5.394 -5.080 0.206 1.00 0.00 O ATOM 0 H GLY A 16 -9.402 -3.839 1.014 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.522 -5.960 1.325 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -8.242 -5.371 -0.160 1.00 0.00 H new ATOM 252 N LYS A 17 -6.428 -3.079 0.231 1.00 0.00 N ATOM 253 CA LYS A 17 -5.227 -2.331 -0.122 1.00 0.00 C ATOM 254 C LYS A 17 -4.123 -2.576 0.897 1.00 0.00 C ATOM 255 O LYS A 17 -2.948 -2.682 0.544 1.00 0.00 O ATOM 256 CB LYS A 17 -5.539 -0.836 -0.212 1.00 0.00 C ATOM 257 CG LYS A 17 -4.541 -0.056 -1.053 1.00 0.00 C ATOM 258 CD LYS A 17 -3.247 0.193 -0.296 1.00 0.00 C ATOM 259 CE LYS A 17 -2.511 1.407 -0.836 1.00 0.00 C ATOM 260 NZ LYS A 17 -2.787 2.626 -0.027 1.00 0.00 N ATOM 0 H LYS A 17 -7.261 -2.504 0.359 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.882 -2.678 -1.096 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.536 -0.706 -0.633 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.560 -0.416 0.794 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.327 -0.607 -1.969 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.980 0.897 -1.349 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.465 0.339 0.762 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.606 -0.685 -0.370 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.439 1.209 -0.841 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.808 1.582 -1.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.267 3.433 -0.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.807 2.829 -0.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.480 2.468 0.954 1.00 0.00 H new ATOM 274 N GLY A 18 -4.511 -2.674 2.163 1.00 0.00 N ATOM 275 CA GLY A 18 -3.545 -2.917 3.218 1.00 0.00 C ATOM 276 C GLY A 18 -2.971 -4.316 3.151 1.00 0.00 C ATOM 277 O GLY A 18 -1.773 -4.515 3.346 1.00 0.00 O ATOM 0 H GLY A 18 -5.477 -2.590 2.478 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.737 -2.190 3.144 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.021 -2.767 4.187 1.00 0.00 H new ATOM 281 N LEU A 19 -3.831 -5.291 2.867 1.00 0.00 N ATOM 282 CA LEU A 19 -3.401 -6.679 2.765 1.00 0.00 C ATOM 283 C LEU A 19 -2.541 -6.881 1.525 1.00 0.00 C ATOM 284 O LEU A 19 -1.610 -7.686 1.525 1.00 0.00 O ATOM 285 CB LEU A 19 -4.616 -7.610 2.723 1.00 0.00 C ATOM 286 CG LEU A 19 -5.014 -8.217 4.069 1.00 0.00 C ATOM 287 CD1 LEU A 19 -6.513 -8.467 4.121 1.00 0.00 C ATOM 288 CD2 LEU A 19 -4.247 -9.508 4.318 1.00 0.00 C ATOM 0 H LEU A 19 -4.827 -5.144 2.704 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.804 -6.921 3.644 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.466 -7.055 2.327 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.410 -8.420 2.023 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.758 -7.507 4.856 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.777 -8.899 5.086 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.044 -7.524 3.988 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.795 -9.157 3.326 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.542 -9.927 5.280 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.472 -10.223 3.527 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.177 -9.300 4.326 1.00 0.00 H new ATOM 300 N ARG A 20 -2.857 -6.138 0.468 1.00 0.00 N ATOM 301 CA ARG A 20 -2.111 -6.230 -0.778 1.00 0.00 C ATOM 302 C ARG A 20 -0.747 -5.561 -0.633 1.00 0.00 C ATOM 303 O ARG A 20 0.231 -5.982 -1.251 1.00 0.00 O ATOM 304 CB ARG A 20 -2.898 -5.575 -1.919 1.00 0.00 C ATOM 305 CG ARG A 20 -3.449 -6.572 -2.926 1.00 0.00 C ATOM 306 CD ARG A 20 -3.540 -5.968 -4.318 1.00 0.00 C ATOM 307 NE ARG A 20 -2.522 -6.507 -5.216 1.00 0.00 N ATOM 308 CZ ARG A 20 -2.472 -6.249 -6.523 1.00 0.00 C ATOM 309 NH1 ARG A 20 -3.381 -5.460 -7.084 1.00 0.00 N ATOM 310 NH2 ARG A 20 -1.512 -6.780 -7.266 1.00 0.00 N ATOM 0 H ARG A 20 -3.625 -5.467 0.452 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.961 -7.284 -1.013 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.724 -5.002 -1.498 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.251 -4.868 -2.437 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -2.810 -7.454 -2.953 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.437 -6.904 -2.607 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.529 -6.162 -4.733 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.429 -4.886 -4.252 1.00 0.00 H new ATOM 0 HE ARG A 20 -1.807 -7.117 -4.820 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.121 -5.049 -6.515 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -3.339 -5.265 -8.084 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -0.812 -7.386 -6.838 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.473 -6.583 -8.266 1.00 0.00 H new ATOM 324 N ALA A 21 -0.689 -4.522 0.194 1.00 0.00 N ATOM 325 CA ALA A 21 0.554 -3.799 0.427 1.00 0.00 C ATOM 326 C ALA A 21 1.513 -4.625 1.272 1.00 0.00 C ATOM 327 O ALA A 21 2.710 -4.678 0.998 1.00 0.00 O ATOM 328 CB ALA A 21 0.271 -2.463 1.097 1.00 0.00 C ATOM 0 H ALA A 21 -1.490 -4.162 0.714 1.00 0.00 H new ATOM 0 HA ALA A 21 1.026 -3.613 -0.538 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.209 -1.934 1.265 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.374 -1.863 0.455 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.225 -2.633 2.052 1.00 0.00 H new ATOM 334 N ILE A 22 0.974 -5.276 2.297 1.00 0.00 N ATOM 335 CA ILE A 22 1.781 -6.108 3.179 1.00 0.00 C ATOM 336 C ILE A 22 2.331 -7.319 2.431 1.00 0.00 C ATOM 337 O ILE A 22 3.406 -7.822 2.748 1.00 0.00 O ATOM 338 CB ILE A 22 0.968 -6.591 4.397 1.00 0.00 C ATOM 339 CG1 ILE A 22 0.317 -5.404 5.108 1.00 0.00 C ATOM 340 CG2 ILE A 22 1.860 -7.368 5.358 1.00 0.00 C ATOM 341 CD1 ILE A 22 -1.040 -5.722 5.695 1.00 0.00 C ATOM 0 H ILE A 22 -0.017 -5.243 2.537 1.00 0.00 H new ATOM 0 HA ILE A 22 2.609 -5.493 3.530 1.00 0.00 H new ATOM 0 HB ILE A 22 0.179 -7.257 4.046 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.977 -5.061 5.905 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.215 -4.580 4.402 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.271 -7.702 6.212 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.279 -8.234 4.846 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.669 -6.725 5.704 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -1.442 -4.835 6.184 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.716 -6.036 4.900 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.941 -6.525 6.425 1.00 0.00 H new ATOM 353 N ASN A 23 1.583 -7.776 1.430 1.00 0.00 N ATOM 354 CA ASN A 23 1.995 -8.924 0.632 1.00 0.00 C ATOM 355 C ASN A 23 3.137 -8.547 -0.304 1.00 0.00 C ATOM 356 O ASN A 23 4.137 -9.261 -0.396 1.00 0.00 O ATOM 357 CB ASN A 23 0.811 -9.459 -0.177 1.00 0.00 C ATOM 358 CG ASN A 23 0.749 -10.974 -0.180 1.00 0.00 C ATOM 359 OD1 ASN A 23 1.778 -11.649 -0.129 1.00 0.00 O ATOM 360 ND2 ASN A 23 -0.461 -11.518 -0.240 1.00 0.00 N ATOM 0 H ASN A 23 0.690 -7.368 1.154 1.00 0.00 H new ATOM 0 HA ASN A 23 2.344 -9.704 1.309 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.116 -9.061 0.235 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.884 -9.099 -1.203 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.564 -12.533 -0.245 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.287 -10.921 -0.281 1.00 0.00 H new ATOM 367 N ILE A 24 2.986 -7.421 -0.993 1.00 0.00 N ATOM 368 CA ILE A 24 4.005 -6.948 -1.919 1.00 0.00 C ATOM 369 C ILE A 24 5.252 -6.487 -1.170 1.00 0.00 C ATOM 370 O ILE A 24 6.362 -6.541 -1.701 1.00 0.00 O ATOM 371 CB ILE A 24 3.483 -5.789 -2.788 1.00 0.00 C ATOM 372 CG1 ILE A 24 2.156 -6.174 -3.446 1.00 0.00 C ATOM 373 CG2 ILE A 24 4.510 -5.411 -3.844 1.00 0.00 C ATOM 374 CD1 ILE A 24 1.274 -4.987 -3.767 1.00 0.00 C ATOM 0 H ILE A 24 2.165 -6.819 -0.926 1.00 0.00 H new ATOM 0 HA ILE A 24 4.260 -7.787 -2.566 1.00 0.00 H new ATOM 0 HB ILE A 24 3.314 -4.924 -2.147 1.00 0.00 H new ATOM 0 HG12 ILE A 24 2.361 -6.723 -4.365 1.00 0.00 H new ATOM 0 HG13 ILE A 24 1.615 -6.850 -2.785 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.125 -4.590 -4.449 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.435 -5.100 -3.358 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.708 -6.271 -4.483 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.351 -5.335 -4.231 1.00 0.00 H new ATOM 0 HD12 ILE A 24 1.038 -4.450 -2.848 1.00 0.00 H new ATOM 0 HD13 ILE A 24 1.797 -4.320 -4.453 1.00 0.00 H new ATOM 386 N ALA A 25 5.064 -6.036 0.068 1.00 0.00 N ATOM 387 CA ALA A 25 6.173 -5.568 0.888 1.00 0.00 C ATOM 388 C ALA A 25 7.234 -6.652 1.044 1.00 0.00 C ATOM 389 O ALA A 25 8.433 -6.376 0.997 1.00 0.00 O ATOM 390 CB ALA A 25 5.668 -5.119 2.250 1.00 0.00 C ATOM 0 H ALA A 25 4.153 -5.986 0.523 1.00 0.00 H new ATOM 0 HA ALA A 25 6.632 -4.717 0.385 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.507 -4.772 2.853 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.952 -4.307 2.123 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.183 -5.956 2.752 1.00 0.00 H new ATOM 396 N GLY A 26 6.783 -7.890 1.229 1.00 0.00 N ATOM 397 CA GLY A 26 7.706 -8.998 1.386 1.00 0.00 C ATOM 398 C GLY A 26 8.574 -9.202 0.161 1.00 0.00 C ATOM 399 O GLY A 26 9.725 -9.623 0.271 1.00 0.00 O ATOM 0 H GLY A 26 5.796 -8.144 1.273 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.342 -8.818 2.253 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.144 -9.910 1.586 1.00 0.00 H new ATOM 403 N THR A 27 8.020 -8.901 -1.009 1.00 0.00 N ATOM 404 CA THR A 27 8.750 -9.051 -2.262 1.00 0.00 C ATOM 405 C THR A 27 9.730 -7.899 -2.454 1.00 0.00 C ATOM 406 O THR A 27 10.891 -8.109 -2.802 1.00 0.00 O ATOM 407 CB THR A 27 7.778 -9.112 -3.441 1.00 0.00 C ATOM 408 OG1 THR A 27 6.732 -10.034 -3.179 1.00 0.00 O ATOM 409 CG2 THR A 27 8.438 -9.523 -4.739 1.00 0.00 C ATOM 0 H THR A 27 7.068 -8.552 -1.115 1.00 0.00 H new ATOM 0 HA THR A 27 9.312 -9.984 -2.219 1.00 0.00 H new ATOM 0 HB THR A 27 7.393 -8.098 -3.553 1.00 0.00 H new ATOM 0 HG1 THR A 27 6.119 -10.059 -3.943 1.00 0.00 H new ATOM 0 HG21 THR A 27 7.693 -9.546 -5.534 1.00 0.00 H new ATOM 0 HG22 THR A 27 9.218 -8.806 -4.994 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.879 -10.513 -4.625 1.00 0.00 H new ATOM 417 N THR A 28 9.252 -6.680 -2.223 1.00 0.00 N ATOM 418 CA THR A 28 10.086 -5.492 -2.366 1.00 0.00 C ATOM 419 C THR A 28 11.279 -5.553 -1.418 1.00 0.00 C ATOM 420 O THR A 28 12.383 -5.131 -1.764 1.00 0.00 O ATOM 421 CB THR A 28 9.266 -4.231 -2.094 1.00 0.00 C ATOM 422 OG1 THR A 28 7.888 -4.472 -2.313 1.00 0.00 O ATOM 423 CG2 THR A 28 9.669 -3.057 -2.962 1.00 0.00 C ATOM 0 H THR A 28 8.292 -6.489 -1.936 1.00 0.00 H new ATOM 0 HA THR A 28 10.458 -5.458 -3.390 1.00 0.00 H new ATOM 0 HB THR A 28 9.462 -3.978 -1.052 1.00 0.00 H new ATOM 0 HG1 THR A 28 7.380 -3.654 -2.132 1.00 0.00 H new ATOM 0 HG21 THR A 28 9.048 -2.195 -2.719 1.00 0.00 H new ATOM 0 HG22 THR A 28 10.716 -2.813 -2.781 1.00 0.00 H new ATOM 0 HG23 THR A 28 9.533 -3.317 -4.012 1.00 0.00 H new ATOM 431 N HIS A 29 11.049 -6.086 -0.222 1.00 0.00 N ATOM 432 CA HIS A 29 12.103 -6.206 0.778 1.00 0.00 C ATOM 433 C HIS A 29 13.241 -7.079 0.259 1.00 0.00 C ATOM 434 O HIS A 29 14.400 -6.891 0.627 1.00 0.00 O ATOM 435 CB HIS A 29 11.542 -6.794 2.073 1.00 0.00 C ATOM 436 CG HIS A 29 12.332 -6.425 3.290 1.00 0.00 C ATOM 437 ND1 HIS A 29 13.458 -5.632 3.246 1.00 0.00 N ATOM 438 CD2 HIS A 29 12.152 -6.748 4.593 1.00 0.00 C ATOM 439 CE1 HIS A 29 13.937 -5.481 4.469 1.00 0.00 C ATOM 440 NE2 HIS A 29 13.162 -6.148 5.303 1.00 0.00 N ATOM 0 H HIS A 29 10.141 -6.442 0.078 1.00 0.00 H new ATOM 0 HA HIS A 29 12.495 -5.210 0.982 1.00 0.00 H new ATOM 0 HB2 HIS A 29 10.514 -6.455 2.201 1.00 0.00 H new ATOM 0 HB3 HIS A 29 11.511 -7.880 1.986 1.00 0.00 H new ATOM 0 HD2 HIS A 29 11.362 -7.363 4.998 1.00 0.00 H new ATOM 0 HE1 HIS A 29 14.813 -4.910 4.739 1.00 0.00 H new ATOM 0 HE2 HIS A 29 13.292 -6.208 6.313 1.00 0.00 H new ATOM 449 N ASP A 30 12.902 -8.036 -0.598 1.00 0.00 N ATOM 450 CA ASP A 30 13.891 -8.940 -1.170 1.00 0.00 C ATOM 451 C ASP A 30 14.745 -8.220 -2.209 1.00 0.00 C ATOM 452 O ASP A 30 15.973 -8.211 -2.122 1.00 0.00 O ATOM 453 CB ASP A 30 13.198 -10.144 -1.808 1.00 0.00 C ATOM 454 CG ASP A 30 13.778 -11.465 -1.333 1.00 0.00 C ATOM 455 OD1 ASP A 30 14.034 -11.597 -0.118 1.00 0.00 O ATOM 456 OD2 ASP A 30 13.976 -12.363 -2.178 1.00 0.00 O ATOM 0 H ASP A 30 11.946 -8.205 -0.912 1.00 0.00 H new ATOM 0 HA ASP A 30 14.542 -9.287 -0.367 1.00 0.00 H new ATOM 0 HB2 ASP A 30 12.134 -10.113 -1.575 1.00 0.00 H new ATOM 0 HB3 ASP A 30 13.289 -10.079 -2.892 1.00 0.00 H new ATOM 461 N VAL A 31 14.083 -7.619 -3.193 1.00 0.00 N ATOM 462 CA VAL A 31 14.769 -6.895 -4.252 1.00 0.00 C ATOM 463 C VAL A 31 15.741 -5.868 -3.681 1.00 0.00 C ATOM 464 O VAL A 31 16.827 -5.658 -4.224 1.00 0.00 O ATOM 465 CB VAL A 31 13.768 -6.179 -5.175 1.00 0.00 C ATOM 466 CG1 VAL A 31 14.459 -5.711 -6.438 1.00 0.00 C ATOM 467 CG2 VAL A 31 12.594 -7.089 -5.514 1.00 0.00 C ATOM 0 H VAL A 31 13.066 -7.621 -3.277 1.00 0.00 H new ATOM 0 HA VAL A 31 15.327 -7.632 -4.830 1.00 0.00 H new ATOM 0 HB VAL A 31 13.379 -5.308 -4.647 1.00 0.00 H new ATOM 0 HG11 VAL A 31 13.738 -5.206 -7.081 1.00 0.00 H new ATOM 0 HG12 VAL A 31 15.261 -5.020 -6.179 1.00 0.00 H new ATOM 0 HG13 VAL A 31 14.876 -6.570 -6.964 1.00 0.00 H new ATOM 0 HG21 VAL A 31 11.900 -6.560 -6.168 1.00 0.00 H new ATOM 0 HG22 VAL A 31 12.960 -7.982 -6.020 1.00 0.00 H new ATOM 0 HG23 VAL A 31 12.080 -7.377 -4.597 1.00 0.00 H new ATOM 477 N VAL A 32 15.345 -5.233 -2.585 1.00 0.00 N ATOM 478 CA VAL A 32 16.180 -4.231 -1.938 1.00 0.00 C ATOM 479 C VAL A 32 17.335 -4.888 -1.190 1.00 0.00 C ATOM 480 O VAL A 32 18.412 -4.306 -1.056 1.00 0.00 O ATOM 481 CB VAL A 32 15.368 -3.368 -0.953 1.00 0.00 C ATOM 482 CG1 VAL A 32 16.223 -2.243 -0.392 1.00 0.00 C ATOM 483 CG2 VAL A 32 14.124 -2.814 -1.629 1.00 0.00 C ATOM 0 H VAL A 32 14.449 -5.395 -2.125 1.00 0.00 H new ATOM 0 HA VAL A 32 16.574 -3.589 -2.726 1.00 0.00 H new ATOM 0 HB VAL A 32 15.053 -4.000 -0.123 1.00 0.00 H new ATOM 0 HG11 VAL A 32 15.630 -1.646 0.301 1.00 0.00 H new ATOM 0 HG12 VAL A 32 17.080 -2.665 0.133 1.00 0.00 H new ATOM 0 HG13 VAL A 32 16.573 -1.610 -1.208 1.00 0.00 H new ATOM 0 HG21 VAL A 32 13.563 -2.207 -0.918 1.00 0.00 H new ATOM 0 HG22 VAL A 32 14.416 -2.199 -2.480 1.00 0.00 H new ATOM 0 HG23 VAL A 32 13.500 -3.638 -1.974 1.00 0.00 H new ATOM 493 N SER A 33 17.105 -6.106 -0.712 1.00 0.00 N ATOM 494 CA SER A 33 18.129 -6.845 0.020 1.00 0.00 C ATOM 495 C SER A 33 19.191 -7.382 -0.936 1.00 0.00 C ATOM 496 O SER A 33 20.351 -7.546 -0.560 1.00 0.00 O ATOM 497 CB SER A 33 17.496 -7.998 0.799 1.00 0.00 C ATOM 498 OG SER A 33 18.147 -8.190 2.043 1.00 0.00 O ATOM 0 H SER A 33 16.220 -6.602 -0.818 1.00 0.00 H new ATOM 0 HA SER A 33 18.607 -6.163 0.723 1.00 0.00 H new ATOM 0 HB2 SER A 33 16.439 -7.791 0.966 1.00 0.00 H new ATOM 0 HB3 SER A 33 17.553 -8.913 0.210 1.00 0.00 H new ATOM 0 HG SER A 33 17.723 -8.932 2.523 1.00 0.00 H new ATOM 504 N PHE A 34 18.785 -7.651 -2.172 1.00 0.00 N ATOM 505 CA PHE A 34 19.702 -8.170 -3.182 1.00 0.00 C ATOM 506 C PHE A 34 20.708 -7.101 -3.600 1.00 0.00 C ATOM 507 O PHE A 34 21.862 -7.407 -3.900 1.00 0.00 O ATOM 508 CB PHE A 34 18.921 -8.660 -4.403 1.00 0.00 C ATOM 509 CG PHE A 34 19.222 -10.087 -4.771 1.00 0.00 C ATOM 510 CD1 PHE A 34 20.530 -10.529 -4.875 1.00 0.00 C ATOM 511 CD2 PHE A 34 18.192 -10.983 -5.018 1.00 0.00 C ATOM 512 CE1 PHE A 34 20.810 -11.839 -5.214 1.00 0.00 C ATOM 513 CE2 PHE A 34 18.467 -12.296 -5.359 1.00 0.00 C ATOM 514 CZ PHE A 34 19.775 -12.723 -5.456 1.00 0.00 C ATOM 0 H PHE A 34 17.828 -7.519 -2.499 1.00 0.00 H new ATOM 0 HA PHE A 34 20.248 -9.008 -2.749 1.00 0.00 H new ATOM 0 HB2 PHE A 34 17.854 -8.561 -4.206 1.00 0.00 H new ATOM 0 HB3 PHE A 34 19.149 -8.017 -5.253 1.00 0.00 H new ATOM 0 HD1 PHE A 34 21.342 -9.841 -4.689 1.00 0.00 H new ATOM 0 HD2 PHE A 34 17.166 -10.653 -4.944 1.00 0.00 H new ATOM 0 HE1 PHE A 34 21.835 -12.171 -5.290 1.00 0.00 H new ATOM 0 HE2 PHE A 34 17.658 -12.986 -5.549 1.00 0.00 H new ATOM 0 HZ PHE A 34 19.991 -13.748 -5.721 1.00 0.00 H new ATOM 524 N PHE A 35 20.263 -5.848 -3.614 1.00 0.00 N ATOM 525 CA PHE A 35 21.128 -4.737 -3.996 1.00 0.00 C ATOM 526 C PHE A 35 21.681 -4.029 -2.762 1.00 0.00 C ATOM 527 O PHE A 35 22.886 -3.804 -2.652 1.00 0.00 O ATOM 528 CB PHE A 35 20.359 -3.742 -4.869 1.00 0.00 C ATOM 529 CG PHE A 35 21.120 -3.303 -6.089 1.00 0.00 C ATOM 530 CD1 PHE A 35 21.504 -4.224 -7.049 1.00 0.00 C ATOM 531 CD2 PHE A 35 21.450 -1.969 -6.272 1.00 0.00 C ATOM 532 CE1 PHE A 35 22.204 -3.824 -8.172 1.00 0.00 C ATOM 533 CE2 PHE A 35 22.151 -1.564 -7.392 1.00 0.00 C ATOM 534 CZ PHE A 35 22.528 -2.492 -8.344 1.00 0.00 C ATOM 0 H PHE A 35 19.311 -5.577 -3.366 1.00 0.00 H new ATOM 0 HA PHE A 35 21.965 -5.139 -4.567 1.00 0.00 H new ATOM 0 HB2 PHE A 35 19.418 -4.196 -5.181 1.00 0.00 H new ATOM 0 HB3 PHE A 35 20.108 -2.865 -4.272 1.00 0.00 H new ATOM 0 HD1 PHE A 35 21.254 -5.267 -6.919 1.00 0.00 H new ATOM 0 HD2 PHE A 35 21.156 -1.239 -5.532 1.00 0.00 H new ATOM 0 HE1 PHE A 35 22.497 -4.552 -8.914 1.00 0.00 H new ATOM 0 HE2 PHE A 35 22.404 -0.522 -7.523 1.00 0.00 H new ATOM 0 HZ PHE A 35 23.075 -2.177 -9.220 1.00 0.00 H new ATOM 544 N ARG A 36 20.793 -3.685 -1.836 1.00 0.00 N ATOM 545 CA ARG A 36 21.191 -3.005 -0.609 1.00 0.00 C ATOM 546 C ARG A 36 21.846 -1.660 -0.918 1.00 0.00 C ATOM 547 O ARG A 36 23.043 -1.479 -0.698 1.00 0.00 O ATOM 548 CB ARG A 36 22.151 -3.883 0.197 1.00 0.00 C ATOM 549 CG ARG A 36 22.104 -3.623 1.693 1.00 0.00 C ATOM 550 CD ARG A 36 20.932 -4.341 2.345 1.00 0.00 C ATOM 551 NE ARG A 36 21.225 -4.721 3.726 1.00 0.00 N ATOM 552 CZ ARG A 36 21.964 -5.774 4.066 1.00 0.00 C ATOM 553 NH1 ARG A 36 22.489 -6.555 3.129 1.00 0.00 N ATOM 554 NH2 ARG A 36 22.181 -6.047 5.344 1.00 0.00 N ATOM 0 H ARG A 36 19.792 -3.866 -1.912 1.00 0.00 H new ATOM 0 HA ARG A 36 20.294 -2.822 -0.017 1.00 0.00 H new ATOM 0 HB2 ARG A 36 21.914 -4.931 0.011 1.00 0.00 H new ATOM 0 HB3 ARG A 36 23.168 -3.718 -0.160 1.00 0.00 H new ATOM 0 HG2 ARG A 36 23.036 -3.955 2.151 1.00 0.00 H new ATOM 0 HG3 ARG A 36 22.023 -2.551 1.875 1.00 0.00 H new ATOM 0 HD2 ARG A 36 20.054 -3.695 2.325 1.00 0.00 H new ATOM 0 HD3 ARG A 36 20.686 -5.232 1.768 1.00 0.00 H new ATOM 0 HE ARG A 36 20.840 -4.144 4.474 1.00 0.00 H new ATOM 0 HH11 ARG A 36 22.327 -6.349 2.143 1.00 0.00 H new ATOM 0 HH12 ARG A 36 23.055 -7.361 3.395 1.00 0.00 H new ATOM 0 HH21 ARG A 36 21.781 -5.450 6.068 1.00 0.00 H new ATOM 0 HH22 ARG A 36 22.748 -6.854 5.604 1.00 0.00 H new ATOM 568 N PRO A 37 21.064 -0.697 -1.434 1.00 0.00 N ATOM 569 CA PRO A 37 21.574 0.635 -1.773 1.00 0.00 C ATOM 570 C PRO A 37 21.904 1.460 -0.535 1.00 0.00 C ATOM 571 O PRO A 37 21.768 0.987 0.593 1.00 0.00 O ATOM 572 CB PRO A 37 20.416 1.272 -2.547 1.00 0.00 C ATOM 573 CG PRO A 37 19.200 0.578 -2.043 1.00 0.00 C ATOM 574 CD PRO A 37 19.623 -0.830 -1.728 1.00 0.00 C ATOM 0 HA PRO A 37 22.505 0.584 -2.338 1.00 0.00 H new ATOM 0 HB2 PRO A 37 20.363 2.346 -2.367 1.00 0.00 H new ATOM 0 HB3 PRO A 37 20.534 1.134 -3.622 1.00 0.00 H new ATOM 0 HG2 PRO A 37 18.808 1.075 -1.156 1.00 0.00 H new ATOM 0 HG3 PRO A 37 18.407 0.589 -2.791 1.00 0.00 H new ATOM 0 HD2 PRO A 37 19.075 -1.233 -0.877 1.00 0.00 H new ATOM 0 HD3 PRO A 37 19.445 -1.501 -2.569 1.00 0.00 H new ATOM 582 N LYS A 38 22.340 2.697 -0.752 1.00 0.00 N ATOM 583 CA LYS A 38 22.688 3.590 0.347 1.00 0.00 C ATOM 584 C LYS A 38 21.758 4.799 0.385 1.00 0.00 C ATOM 585 O LYS A 38 22.073 5.854 -0.167 1.00 0.00 O ATOM 586 CB LYS A 38 24.140 4.052 0.214 1.00 0.00 C ATOM 587 CG LYS A 38 25.135 3.146 0.924 1.00 0.00 C ATOM 588 CD LYS A 38 26.226 2.663 -0.018 1.00 0.00 C ATOM 589 CE LYS A 38 26.588 1.211 0.244 1.00 0.00 C ATOM 590 NZ LYS A 38 27.906 0.850 -0.348 1.00 0.00 N ATOM 0 H LYS A 38 22.461 3.104 -1.680 1.00 0.00 H new ATOM 0 HA LYS A 38 22.572 3.039 1.280 1.00 0.00 H new ATOM 0 HB2 LYS A 38 24.400 4.105 -0.843 1.00 0.00 H new ATOM 0 HB3 LYS A 38 24.230 5.061 0.616 1.00 0.00 H new ATOM 0 HG2 LYS A 38 25.586 3.684 1.758 1.00 0.00 H new ATOM 0 HG3 LYS A 38 24.611 2.288 1.344 1.00 0.00 H new ATOM 0 HD2 LYS A 38 25.893 2.775 -1.050 1.00 0.00 H new ATOM 0 HD3 LYS A 38 27.112 3.287 0.100 1.00 0.00 H new ATOM 0 HE2 LYS A 38 26.612 1.031 1.319 1.00 0.00 H new ATOM 0 HE3 LYS A 38 25.815 0.564 -0.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 28.115 -0.149 -0.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 27.876 0.997 -1.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 28.648 1.449 0.066 1.00 0.00 H new ATOM 604 N LYS A 39 20.612 4.637 1.037 1.00 0.00 N ATOM 605 CA LYS A 39 19.636 5.715 1.146 1.00 0.00 C ATOM 606 C LYS A 39 18.904 5.653 2.482 1.00 0.00 C ATOM 607 O LYS A 39 18.314 4.632 2.832 1.00 0.00 O ATOM 608 CB LYS A 39 18.631 5.638 -0.005 1.00 0.00 C ATOM 609 CG LYS A 39 18.870 6.676 -1.091 1.00 0.00 C ATOM 610 CD LYS A 39 18.400 8.054 -0.657 1.00 0.00 C ATOM 611 CE LYS A 39 18.756 9.116 -1.685 1.00 0.00 C ATOM 612 NZ LYS A 39 19.151 10.399 -1.044 1.00 0.00 N ATOM 0 H LYS A 39 20.336 3.770 1.498 1.00 0.00 H new ATOM 0 HA LYS A 39 20.170 6.663 1.090 1.00 0.00 H new ATOM 0 HB2 LYS A 39 18.674 4.643 -0.449 1.00 0.00 H new ATOM 0 HB3 LYS A 39 17.624 5.766 0.393 1.00 0.00 H new ATOM 0 HG2 LYS A 39 19.932 6.712 -1.334 1.00 0.00 H new ATOM 0 HG3 LYS A 39 18.345 6.381 -2.000 1.00 0.00 H new ATOM 0 HD2 LYS A 39 17.321 8.040 -0.506 1.00 0.00 H new ATOM 0 HD3 LYS A 39 18.853 8.308 0.301 1.00 0.00 H new ATOM 0 HE2 LYS A 39 19.573 8.756 -2.310 1.00 0.00 H new ATOM 0 HE3 LYS A 39 17.903 9.286 -2.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 19.386 11.096 -1.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 18.363 10.756 -0.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 19.981 10.243 -0.437 1.00 0.00 H new ATOM 626 N LYS A 40 18.948 6.754 3.226 1.00 0.00 N ATOM 627 CA LYS A 40 18.290 6.826 4.524 1.00 0.00 C ATOM 628 C LYS A 40 18.850 5.777 5.480 1.00 0.00 C ATOM 629 O LYS A 40 18.245 4.726 5.689 1.00 0.00 O ATOM 630 CB LYS A 40 16.780 6.633 4.367 1.00 0.00 C ATOM 631 CG LYS A 40 16.080 7.819 3.723 1.00 0.00 C ATOM 632 CD LYS A 40 14.636 7.492 3.378 1.00 0.00 C ATOM 633 CE LYS A 40 14.050 8.509 2.412 1.00 0.00 C ATOM 634 NZ LYS A 40 12.678 8.133 1.973 1.00 0.00 N ATOM 0 H LYS A 40 19.433 7.608 2.951 1.00 0.00 H new ATOM 0 HA LYS A 40 18.482 7.813 4.944 1.00 0.00 H new ATOM 0 HB2 LYS A 40 16.596 5.743 3.766 1.00 0.00 H new ATOM 0 HB3 LYS A 40 16.341 6.451 5.348 1.00 0.00 H new ATOM 0 HG2 LYS A 40 16.109 8.672 4.401 1.00 0.00 H new ATOM 0 HG3 LYS A 40 16.614 8.111 2.819 1.00 0.00 H new ATOM 0 HD2 LYS A 40 14.583 6.497 2.937 1.00 0.00 H new ATOM 0 HD3 LYS A 40 14.039 7.469 4.290 1.00 0.00 H new ATOM 0 HE2 LYS A 40 14.023 9.489 2.889 1.00 0.00 H new ATOM 0 HE3 LYS A 40 14.698 8.597 1.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 12.315 8.852 1.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 12.707 7.210 1.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 12.052 8.074 2.802 1.00 0.00 H new ATOM 648 N LYS A 41 20.013 6.067 6.056 1.00 0.00 N ATOM 649 CA LYS A 41 20.655 5.150 6.988 1.00 0.00 C ATOM 650 C LYS A 41 19.848 5.031 8.277 1.00 0.00 C ATOM 651 O LYS A 41 19.579 3.929 8.753 1.00 0.00 O ATOM 652 CB LYS A 41 22.077 5.621 7.302 1.00 0.00 C ATOM 653 CG LYS A 41 23.143 4.951 6.451 1.00 0.00 C ATOM 654 CD LYS A 41 24.351 4.549 7.283 1.00 0.00 C ATOM 655 CE LYS A 41 25.646 4.736 6.509 1.00 0.00 C ATOM 656 NZ LYS A 41 26.817 4.894 7.416 1.00 0.00 N ATOM 0 H LYS A 41 20.529 6.931 5.892 1.00 0.00 H new ATOM 0 HA LYS A 41 20.702 4.167 6.519 1.00 0.00 H new ATOM 0 HB2 LYS A 41 22.134 6.700 7.157 1.00 0.00 H new ATOM 0 HB3 LYS A 41 22.290 5.429 8.354 1.00 0.00 H new ATOM 0 HG2 LYS A 41 22.723 4.069 5.968 1.00 0.00 H new ATOM 0 HG3 LYS A 41 23.456 5.630 5.658 1.00 0.00 H new ATOM 0 HD2 LYS A 41 24.381 5.145 8.195 1.00 0.00 H new ATOM 0 HD3 LYS A 41 24.255 3.507 7.587 1.00 0.00 H new ATOM 0 HE2 LYS A 41 25.806 3.878 5.856 1.00 0.00 H new ATOM 0 HE3 LYS A 41 25.562 5.613 5.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 27.680 5.019 6.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 26.677 5.727 8.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 26.913 4.046 8.010 1.00 0.00 H new ATOM 670 N HIS A 42 19.465 6.174 8.838 1.00 0.00 N ATOM 671 CA HIS A 42 18.690 6.198 10.070 1.00 0.00 C ATOM 672 C HIS A 42 17.737 7.390 10.092 1.00 0.00 C ATOM 673 O HIS A 42 17.507 7.981 9.016 1.00 0.00 O ATOM 674 CB HIS A 42 19.623 6.254 11.282 1.00 0.00 C ATOM 675 CG HIS A 42 20.651 5.167 11.295 1.00 0.00 C ATOM 676 ND1 HIS A 42 21.898 5.303 10.721 1.00 0.00 N ATOM 677 CD2 HIS A 42 20.612 3.918 11.818 1.00 0.00 C ATOM 678 CE1 HIS A 42 22.581 4.185 10.890 1.00 0.00 C ATOM 679 NE2 HIS A 42 21.826 3.330 11.552 1.00 0.00 N ATOM 680 OXT HIS A 42 17.231 7.721 11.184 1.00 0.00 O ATOM 0 H HIS A 42 19.680 7.096 8.457 1.00 0.00 H new ATOM 0 HA HIS A 42 18.099 5.283 10.116 1.00 0.00 H new ATOM 0 HB2 HIS A 42 20.127 7.220 11.298 1.00 0.00 H new ATOM 0 HB3 HIS A 42 19.027 6.190 12.192 1.00 0.00 H new ATOM 0 HD2 HIS A 42 19.783 3.469 12.345 1.00 0.00 H new ATOM 0 HE1 HIS A 42 23.588 4.002 10.544 1.00 0.00 H new ATOM 0 HE2 HIS A 42 22.099 2.385 11.823 1.00 0.00 H new TER 689 HIS A 42