USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=8 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 Set 1.1: A 9 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.163) USER MOD Set 1.2: A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ -109:sc= 0.0121 (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 10 GLN : amide:sc= 0 K(o=0,f=-0.93) USER MOD Single : A 17 LYS NZ :NH3+ -104:sc= -0.11 (180deg=-0.786) USER MOD Single : A 23 ASN : amide:sc= -0.0486 X(o=-0.049,f=-0.34) USER MOD Single : A 27 THR OG1 : rot 78:sc= 0.869 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HE2:sc= -0.0335 K(o=-0.033,f=-3!) 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+ -173:sc= 0 (180deg=-0.0468) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HD1:sc= -0.0524 X(o=-0.052,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -24.701 11.565 9.725 1.00 0.00 N ATOM 2 CA GLY A 1 -25.193 10.743 8.585 1.00 0.00 C ATOM 3 C GLY A 1 -24.737 9.300 8.669 1.00 0.00 C ATOM 4 O GLY A 1 -23.649 9.014 9.169 1.00 0.00 O ATOM 0 H1 GLY A 1 -25.496 11.800 10.353 1.00 0.00 H new ATOM 0 H2 GLY A 1 -23.987 11.028 10.257 1.00 0.00 H new ATOM 0 H3 GLY A 1 -24.276 12.442 9.362 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -26.282 10.775 8.562 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -24.841 11.178 7.649 1.00 0.00 H new ATOM 10 N LYS A 2 -25.572 8.388 8.181 1.00 0.00 N ATOM 11 CA LYS A 2 -25.249 6.966 8.203 1.00 0.00 C ATOM 12 C LYS A 2 -24.429 6.576 6.977 1.00 0.00 C ATOM 13 O LYS A 2 -24.740 6.978 5.856 1.00 0.00 O ATOM 14 CB LYS A 2 -26.531 6.132 8.266 1.00 0.00 C ATOM 15 CG LYS A 2 -26.523 5.091 9.375 1.00 0.00 C ATOM 16 CD LYS A 2 -27.803 5.135 10.194 1.00 0.00 C ATOM 17 CE LYS A 2 -28.274 3.740 10.571 1.00 0.00 C ATOM 18 NZ LYS A 2 -29.352 3.255 9.668 1.00 0.00 N ATOM 0 H LYS A 2 -26.477 8.608 7.766 1.00 0.00 H new ATOM 0 HA LYS A 2 -24.652 6.766 9.093 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -27.382 6.798 8.410 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -26.677 5.631 7.309 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -26.402 4.098 8.942 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -25.667 5.261 10.028 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -27.637 5.720 11.098 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -28.583 5.642 9.625 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -27.431 3.050 10.533 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -28.636 3.745 11.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -29.645 2.301 9.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -30.167 3.899 9.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -28.999 3.226 8.690 1.00 0.00 H new ATOM 32 N ILE A 3 -23.378 5.793 7.199 1.00 0.00 N ATOM 33 CA ILE A 3 -22.512 5.349 6.120 1.00 0.00 C ATOM 34 C ILE A 3 -23.297 4.568 5.067 1.00 0.00 C ATOM 35 O ILE A 3 -24.112 3.708 5.404 1.00 0.00 O ATOM 36 CB ILE A 3 -21.368 4.466 6.654 1.00 0.00 C ATOM 37 CG1 ILE A 3 -20.750 5.072 7.918 1.00 0.00 C ATOM 38 CG2 ILE A 3 -20.311 4.288 5.584 1.00 0.00 C ATOM 39 CD1 ILE A 3 -20.376 6.532 7.774 1.00 0.00 C ATOM 0 H ILE A 3 -23.107 5.453 8.122 1.00 0.00 H new ATOM 0 HA ILE A 3 -22.090 6.243 5.661 1.00 0.00 H new ATOM 0 HB ILE A 3 -21.779 3.491 6.915 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -21.455 4.967 8.743 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -19.860 4.503 8.185 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -19.505 3.663 5.969 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -20.755 3.811 4.710 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -19.911 5.262 5.302 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -19.945 6.891 8.709 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -19.647 6.643 6.972 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -21.267 7.114 7.538 1.00 0.00 H new ATOM 51 N PRO A 4 -23.062 4.852 3.774 1.00 0.00 N ATOM 52 CA PRO A 4 -23.754 4.166 2.678 1.00 0.00 C ATOM 53 C PRO A 4 -23.256 2.738 2.484 1.00 0.00 C ATOM 54 O PRO A 4 -22.123 2.412 2.840 1.00 0.00 O ATOM 55 CB PRO A 4 -23.411 5.021 1.458 1.00 0.00 C ATOM 56 CG PRO A 4 -22.097 5.638 1.789 1.00 0.00 C ATOM 57 CD PRO A 4 -22.105 5.862 3.276 1.00 0.00 C ATOM 0 HA PRO A 4 -24.824 4.071 2.864 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -23.348 4.415 0.554 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -24.172 5.781 1.280 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -21.275 4.984 1.498 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -21.962 6.578 1.254 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -21.114 5.723 3.708 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -22.423 6.874 3.527 1.00 0.00 H new ATOM 65 N VAL A 5 -24.108 1.891 1.917 1.00 0.00 N ATOM 66 CA VAL A 5 -23.758 0.501 1.678 1.00 0.00 C ATOM 67 C VAL A 5 -22.545 0.390 0.760 1.00 0.00 C ATOM 68 O VAL A 5 -21.717 -0.507 0.918 1.00 0.00 O ATOM 69 CB VAL A 5 -24.935 -0.270 1.052 1.00 0.00 C ATOM 70 CG1 VAL A 5 -24.691 -1.761 1.145 1.00 0.00 C ATOM 71 CG2 VAL A 5 -26.248 0.103 1.729 1.00 0.00 C ATOM 0 H VAL A 5 -25.048 2.146 1.615 1.00 0.00 H new ATOM 0 HA VAL A 5 -23.517 0.062 2.646 1.00 0.00 H new ATOM 0 HB VAL A 5 -25.008 0.006 0.000 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -25.530 -2.295 0.699 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -23.775 -2.014 0.611 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -24.592 -2.049 2.192 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -27.065 -0.454 1.270 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -26.193 -0.142 2.790 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -26.427 1.172 1.612 1.00 0.00 H new ATOM 81 N LYS A 6 -22.444 1.307 -0.192 1.00 0.00 N ATOM 82 CA LYS A 6 -21.330 1.313 -1.131 1.00 0.00 C ATOM 83 C LYS A 6 -20.019 1.594 -0.407 1.00 0.00 C ATOM 84 O LYS A 6 -18.968 1.068 -0.776 1.00 0.00 O ATOM 85 CB LYS A 6 -21.558 2.357 -2.225 1.00 0.00 C ATOM 86 CG LYS A 6 -22.744 2.046 -3.124 1.00 0.00 C ATOM 87 CD LYS A 6 -23.083 3.222 -4.026 1.00 0.00 C ATOM 88 CE LYS A 6 -23.447 2.763 -5.428 1.00 0.00 C ATOM 89 NZ LYS A 6 -22.246 2.359 -6.210 1.00 0.00 N ATOM 0 H LYS A 6 -23.120 2.057 -0.335 1.00 0.00 H new ATOM 0 HA LYS A 6 -21.269 0.327 -1.593 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -21.710 3.331 -1.760 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -20.659 2.433 -2.837 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -22.520 1.171 -3.734 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -23.610 1.794 -2.512 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -23.915 3.782 -3.598 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -22.232 3.902 -4.074 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -24.139 1.923 -5.367 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -23.966 3.567 -5.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -22.537 2.053 -7.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -21.596 3.167 -6.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -21.764 1.575 -5.726 1.00 0.00 H new ATOM 103 N ALA A 7 -20.091 2.422 0.630 1.00 0.00 N ATOM 104 CA ALA A 7 -18.909 2.770 1.412 1.00 0.00 C ATOM 105 C ALA A 7 -18.315 1.535 2.075 1.00 0.00 C ATOM 106 O ALA A 7 -17.104 1.312 2.023 1.00 0.00 O ATOM 107 CB ALA A 7 -19.257 3.818 2.458 1.00 0.00 C ATOM 0 H ALA A 7 -20.953 2.864 0.948 1.00 0.00 H new ATOM 0 HA ALA A 7 -18.162 3.185 0.736 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -18.366 4.068 3.034 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -19.633 4.714 1.964 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -20.022 3.424 3.127 1.00 0.00 H new ATOM 113 N ILE A 8 -19.172 0.730 2.696 1.00 0.00 N ATOM 114 CA ILE A 8 -18.731 -0.485 3.366 1.00 0.00 C ATOM 115 C ILE A 8 -18.158 -1.482 2.368 1.00 0.00 C ATOM 116 O ILE A 8 -17.090 -2.052 2.584 1.00 0.00 O ATOM 117 CB ILE A 8 -19.886 -1.159 4.134 1.00 0.00 C ATOM 118 CG1 ILE A 8 -20.681 -0.119 4.931 1.00 0.00 C ATOM 119 CG2 ILE A 8 -19.345 -2.242 5.056 1.00 0.00 C ATOM 120 CD1 ILE A 8 -22.171 -0.195 4.695 1.00 0.00 C ATOM 0 H ILE A 8 -20.177 0.899 2.748 1.00 0.00 H new ATOM 0 HA ILE A 8 -17.957 -0.190 4.074 1.00 0.00 H new ATOM 0 HB ILE A 8 -20.559 -1.623 3.413 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -20.481 -0.256 5.994 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -20.329 0.878 4.666 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -20.171 -2.710 5.592 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -18.823 -2.995 4.466 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -18.653 -1.798 5.772 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -22.673 0.568 5.289 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -22.381 -0.028 3.638 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -22.536 -1.180 4.987 1.00 0.00 H new ATOM 132 N LYS A 9 -18.880 -1.685 1.272 1.00 0.00 N ATOM 133 CA LYS A 9 -18.449 -2.612 0.234 1.00 0.00 C ATOM 134 C LYS A 9 -17.121 -2.172 -0.368 1.00 0.00 C ATOM 135 O LYS A 9 -16.250 -2.998 -0.647 1.00 0.00 O ATOM 136 CB LYS A 9 -19.511 -2.713 -0.864 1.00 0.00 C ATOM 137 CG LYS A 9 -19.534 -4.058 -1.568 1.00 0.00 C ATOM 138 CD LYS A 9 -20.593 -4.101 -2.658 1.00 0.00 C ATOM 139 CE LYS A 9 -21.294 -5.447 -2.705 1.00 0.00 C ATOM 140 NZ LYS A 9 -20.327 -6.574 -2.818 1.00 0.00 N ATOM 0 H LYS A 9 -19.767 -1.219 1.080 1.00 0.00 H new ATOM 0 HA LYS A 9 -18.315 -3.593 0.691 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -20.492 -2.525 -0.427 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -19.335 -1.930 -1.601 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -18.555 -4.258 -2.003 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -19.727 -4.847 -0.841 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -21.327 -3.314 -2.484 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -20.130 -3.897 -3.624 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -21.896 -5.574 -1.805 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -21.979 -5.470 -3.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -20.830 -7.434 -3.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -19.598 -6.337 -3.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -19.877 -6.739 -1.895 1.00 0.00 H new ATOM 154 N GLN A 10 -16.969 -0.869 -0.564 1.00 0.00 N ATOM 155 CA GLN A 10 -15.744 -0.320 -1.128 1.00 0.00 C ATOM 156 C GLN A 10 -14.585 -0.472 -0.148 1.00 0.00 C ATOM 157 O GLN A 10 -13.444 -0.701 -0.550 1.00 0.00 O ATOM 158 CB GLN A 10 -15.937 1.155 -1.489 1.00 0.00 C ATOM 159 CG GLN A 10 -16.169 1.393 -2.971 1.00 0.00 C ATOM 160 CD GLN A 10 -16.308 2.864 -3.311 1.00 0.00 C ATOM 161 OE1 GLN A 10 -16.069 3.733 -2.470 1.00 0.00 O ATOM 162 NE2 GLN A 10 -16.697 3.152 -4.547 1.00 0.00 N ATOM 0 H GLN A 10 -17.680 -0.172 -0.340 1.00 0.00 H new ATOM 0 HA GLN A 10 -15.507 -0.876 -2.035 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -16.785 1.549 -0.929 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -15.058 1.716 -1.173 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -15.339 0.970 -3.537 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -17.070 0.865 -3.283 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -16.884 2.401 -5.211 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -16.809 4.125 -4.833 1.00 0.00 H new ATOM 171 N ALA A 11 -14.888 -0.346 1.138 1.00 0.00 N ATOM 172 CA ALA A 11 -13.876 -0.473 2.178 1.00 0.00 C ATOM 173 C ALA A 11 -13.317 -1.890 2.222 1.00 0.00 C ATOM 174 O ALA A 11 -12.135 -2.093 2.499 1.00 0.00 O ATOM 175 CB ALA A 11 -14.458 -0.090 3.530 1.00 0.00 C ATOM 0 H ALA A 11 -15.828 -0.156 1.486 1.00 0.00 H new ATOM 0 HA ALA A 11 -13.058 0.208 1.943 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -13.691 -0.190 4.298 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -14.806 0.942 3.497 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -15.295 -0.748 3.766 1.00 0.00 H new ATOM 181 N GLY A 12 -14.174 -2.868 1.945 1.00 0.00 N ATOM 182 CA GLY A 12 -13.747 -4.254 1.955 1.00 0.00 C ATOM 183 C GLY A 12 -12.836 -4.586 0.792 1.00 0.00 C ATOM 184 O GLY A 12 -12.004 -5.489 0.883 1.00 0.00 O ATOM 0 H GLY A 12 -15.157 -2.724 1.714 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -13.229 -4.465 2.890 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -14.623 -4.902 1.923 1.00 0.00 H new ATOM 188 N LYS A 13 -12.992 -3.854 -0.307 1.00 0.00 N ATOM 189 CA LYS A 13 -12.177 -4.075 -1.495 1.00 0.00 C ATOM 190 C LYS A 13 -10.802 -3.428 -1.340 1.00 0.00 C ATOM 191 O LYS A 13 -9.791 -3.997 -1.744 1.00 0.00 O ATOM 192 CB LYS A 13 -12.883 -3.519 -2.734 1.00 0.00 C ATOM 193 CG LYS A 13 -13.240 -4.584 -3.760 1.00 0.00 C ATOM 194 CD LYS A 13 -14.397 -5.447 -3.286 1.00 0.00 C ATOM 195 CE LYS A 13 -15.716 -4.989 -3.891 1.00 0.00 C ATOM 196 NZ LYS A 13 -16.810 -5.968 -3.641 1.00 0.00 N ATOM 0 H LYS A 13 -13.676 -3.103 -0.399 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.039 -5.149 -1.618 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -13.793 -3.006 -2.424 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -12.241 -2.774 -3.204 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -13.503 -4.107 -4.704 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -12.370 -5.213 -3.951 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -14.212 -6.487 -3.557 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -14.461 -5.407 -2.199 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -15.992 -4.021 -3.471 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -15.593 -4.848 -4.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -17.692 -5.620 -4.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -16.559 -6.885 -4.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -16.945 -6.084 -2.616 1.00 0.00 H new ATOM 210 N VAL A 14 -10.778 -2.236 -0.752 1.00 0.00 N ATOM 211 CA VAL A 14 -9.535 -1.513 -0.543 1.00 0.00 C ATOM 212 C VAL A 14 -8.554 -2.333 0.286 1.00 0.00 C ATOM 213 O VAL A 14 -7.345 -2.280 0.067 1.00 0.00 O ATOM 214 CB VAL A 14 -9.788 -0.166 0.162 1.00 0.00 C ATOM 215 CG1 VAL A 14 -8.557 0.710 0.067 1.00 0.00 C ATOM 216 CG2 VAL A 14 -11.002 0.538 -0.431 1.00 0.00 C ATOM 0 H VAL A 14 -11.609 -1.752 -0.412 1.00 0.00 H new ATOM 0 HA VAL A 14 -9.104 -1.327 -1.527 1.00 0.00 H new ATOM 0 HB VAL A 14 -9.997 -0.359 1.214 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -8.746 1.659 0.568 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -7.716 0.209 0.545 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -8.321 0.894 -0.981 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -11.160 1.486 0.083 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -10.833 0.724 -1.492 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -11.883 -0.092 -0.309 1.00 0.00 H new ATOM 226 N ILE A 15 -9.085 -3.097 1.235 1.00 0.00 N ATOM 227 CA ILE A 15 -8.257 -3.933 2.094 1.00 0.00 C ATOM 228 C ILE A 15 -7.563 -5.022 1.282 1.00 0.00 C ATOM 229 O ILE A 15 -6.436 -5.412 1.586 1.00 0.00 O ATOM 230 CB ILE A 15 -9.088 -4.589 3.215 1.00 0.00 C ATOM 231 CG1 ILE A 15 -9.887 -3.530 3.975 1.00 0.00 C ATOM 232 CG2 ILE A 15 -8.184 -5.361 4.166 1.00 0.00 C ATOM 233 CD1 ILE A 15 -11.164 -4.063 4.587 1.00 0.00 C ATOM 0 H ILE A 15 -10.085 -3.154 1.428 1.00 0.00 H new ATOM 0 HA ILE A 15 -7.508 -3.284 2.547 1.00 0.00 H new ATOM 0 HB ILE A 15 -9.788 -5.290 2.762 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -9.262 -3.111 4.764 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -10.132 -2.714 3.295 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -8.787 -5.818 4.951 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -7.656 -6.139 3.615 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -7.461 -4.680 4.614 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -11.680 -3.258 5.111 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -11.808 -4.456 3.800 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -10.925 -4.860 5.292 1.00 0.00 H new ATOM 245 N GLY A 16 -8.243 -5.506 0.249 1.00 0.00 N ATOM 246 CA GLY A 16 -7.674 -6.544 -0.591 1.00 0.00 C ATOM 247 C GLY A 16 -6.656 -5.998 -1.572 1.00 0.00 C ATOM 248 O GLY A 16 -5.551 -6.525 -1.689 1.00 0.00 O ATOM 0 H GLY A 16 -9.177 -5.199 -0.022 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.201 -7.298 0.038 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -8.473 -7.042 -1.140 1.00 0.00 H new ATOM 252 N LYS A 17 -7.029 -4.934 -2.279 1.00 0.00 N ATOM 253 CA LYS A 17 -6.136 -4.318 -3.252 1.00 0.00 C ATOM 254 C LYS A 17 -4.858 -3.838 -2.576 1.00 0.00 C ATOM 255 O LYS A 17 -3.772 -3.913 -3.152 1.00 0.00 O ATOM 256 CB LYS A 17 -6.832 -3.146 -3.948 1.00 0.00 C ATOM 257 CG LYS A 17 -6.397 -2.949 -5.390 1.00 0.00 C ATOM 258 CD LYS A 17 -6.903 -4.072 -6.281 1.00 0.00 C ATOM 259 CE LYS A 17 -8.415 -4.037 -6.422 1.00 0.00 C ATOM 260 NZ LYS A 17 -9.080 -5.010 -5.511 1.00 0.00 N ATOM 0 H LYS A 17 -7.940 -4.483 -2.196 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.876 -5.067 -4.000 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.910 -3.307 -3.921 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.632 -2.232 -3.389 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.772 -1.994 -5.757 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.309 -2.905 -5.441 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.443 -3.991 -7.266 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.598 -5.032 -5.865 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.777 -3.032 -6.206 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.689 -4.260 -7.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.399 -5.835 -6.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.407 -5.318 -4.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -9.899 -4.557 -5.058 1.00 0.00 H new ATOM 274 N GLY A 18 -4.993 -3.353 -1.349 1.00 0.00 N ATOM 275 CA GLY A 18 -3.842 -2.878 -0.607 1.00 0.00 C ATOM 276 C GLY A 18 -2.954 -4.016 -0.153 1.00 0.00 C ATOM 277 O GLY A 18 -1.732 -3.880 -0.108 1.00 0.00 O ATOM 0 H GLY A 18 -5.881 -3.280 -0.853 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.266 -2.194 -1.230 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.178 -2.311 0.261 1.00 0.00 H new ATOM 281 N LEU A 19 -3.573 -5.143 0.186 1.00 0.00 N ATOM 282 CA LEU A 19 -2.832 -6.314 0.637 1.00 0.00 C ATOM 283 C LEU A 19 -2.061 -6.940 -0.521 1.00 0.00 C ATOM 284 O LEU A 19 -0.954 -7.447 -0.341 1.00 0.00 O ATOM 285 CB LEU A 19 -3.786 -7.342 1.252 1.00 0.00 C ATOM 286 CG LEU A 19 -3.326 -7.931 2.588 1.00 0.00 C ATOM 287 CD1 LEU A 19 -4.498 -8.052 3.552 1.00 0.00 C ATOM 288 CD2 LEU A 19 -2.668 -9.287 2.375 1.00 0.00 C ATOM 0 H LEU A 19 -4.585 -5.269 0.157 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.118 -5.997 1.397 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.759 -6.873 1.395 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.926 -8.157 0.541 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.590 -7.256 3.025 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.151 -8.473 4.496 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.926 -7.066 3.730 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.257 -8.705 3.121 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.347 -9.691 3.335 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.382 -9.970 1.915 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.803 -9.173 1.722 1.00 0.00 H new ATOM 300 N ARG A 20 -2.653 -6.893 -1.712 1.00 0.00 N ATOM 301 CA ARG A 20 -2.019 -7.452 -2.899 1.00 0.00 C ATOM 302 C ARG A 20 -0.822 -6.606 -3.320 1.00 0.00 C ATOM 303 O ARG A 20 0.166 -7.123 -3.836 1.00 0.00 O ATOM 304 CB ARG A 20 -3.028 -7.543 -4.047 1.00 0.00 C ATOM 305 CG ARG A 20 -3.619 -8.931 -4.228 1.00 0.00 C ATOM 306 CD ARG A 20 -4.851 -8.902 -5.119 1.00 0.00 C ATOM 307 NE ARG A 20 -6.084 -8.791 -4.343 1.00 0.00 N ATOM 308 CZ ARG A 20 -7.299 -8.745 -4.885 1.00 0.00 C ATOM 309 NH1 ARG A 20 -7.448 -8.797 -6.202 1.00 0.00 N ATOM 310 NH2 ARG A 20 -8.367 -8.644 -4.107 1.00 0.00 N ATOM 0 H ARG A 20 -3.568 -6.474 -1.879 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.666 -8.455 -2.658 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.836 -6.834 -3.867 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.540 -7.241 -4.974 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -2.870 -9.592 -4.663 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.883 -9.345 -3.255 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.780 -8.061 -5.809 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.883 -9.809 -5.723 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.009 -8.746 -3.327 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.629 -8.873 -6.805 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.382 -8.761 -6.611 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.258 -8.602 -3.094 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.298 -8.609 -4.521 1.00 0.00 H new ATOM 324 N ALA A 21 -0.920 -5.299 -3.089 1.00 0.00 N ATOM 325 CA ALA A 21 0.156 -4.382 -3.439 1.00 0.00 C ATOM 326 C ALA A 21 1.334 -4.538 -2.488 1.00 0.00 C ATOM 327 O ALA A 21 2.492 -4.546 -2.909 1.00 0.00 O ATOM 328 CB ALA A 21 -0.348 -2.946 -3.432 1.00 0.00 C ATOM 0 H ALA A 21 -1.732 -4.854 -2.662 1.00 0.00 H new ATOM 0 HA ALA A 21 0.498 -4.626 -4.445 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.468 -2.273 -3.695 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.155 -2.840 -4.157 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.719 -2.695 -2.438 1.00 0.00 H new ATOM 334 N ILE A 22 1.031 -4.662 -1.202 1.00 0.00 N ATOM 335 CA ILE A 22 2.063 -4.823 -0.186 1.00 0.00 C ATOM 336 C ILE A 22 2.770 -6.167 -0.338 1.00 0.00 C ATOM 337 O ILE A 22 3.938 -6.310 0.025 1.00 0.00 O ATOM 338 CB ILE A 22 1.477 -4.720 1.237 1.00 0.00 C ATOM 339 CG1 ILE A 22 0.671 -3.427 1.386 1.00 0.00 C ATOM 340 CG2 ILE A 22 2.586 -4.781 2.275 1.00 0.00 C ATOM 341 CD1 ILE A 22 -0.512 -3.557 2.318 1.00 0.00 C ATOM 0 H ILE A 22 0.078 -4.654 -0.838 1.00 0.00 H new ATOM 0 HA ILE A 22 2.781 -4.015 -0.330 1.00 0.00 H new ATOM 0 HB ILE A 22 0.809 -5.566 1.400 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.328 -2.639 1.754 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.317 -3.114 0.404 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.155 -4.707 3.273 1.00 0.00 H new ATOM 0 HG22 ILE A 22 3.121 -5.726 2.180 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.278 -3.954 2.117 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -1.036 -2.603 2.375 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.190 -4.322 1.940 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.163 -3.840 3.311 1.00 0.00 H new ATOM 353 N ASN A 23 2.056 -7.148 -0.881 1.00 0.00 N ATOM 354 CA ASN A 23 2.617 -8.478 -1.086 1.00 0.00 C ATOM 355 C ASN A 23 3.646 -8.464 -2.213 1.00 0.00 C ATOM 356 O ASN A 23 4.706 -9.077 -2.105 1.00 0.00 O ATOM 357 CB ASN A 23 1.505 -9.481 -1.405 1.00 0.00 C ATOM 358 CG ASN A 23 1.757 -10.841 -0.782 1.00 0.00 C ATOM 359 OD1 ASN A 23 2.089 -10.943 0.399 1.00 0.00 O ATOM 360 ND2 ASN A 23 1.599 -11.894 -1.575 1.00 0.00 N ATOM 0 H ASN A 23 1.088 -7.047 -1.187 1.00 0.00 H new ATOM 0 HA ASN A 23 3.116 -8.782 -0.166 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.553 -9.090 -1.045 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.417 -9.590 -2.486 1.00 0.00 H new ATOM 0 HD21 ASN A 23 1.754 -12.834 -1.211 1.00 0.00 H new ATOM 0 HD22 ASN A 23 1.323 -11.763 -2.548 1.00 0.00 H new ATOM 367 N ILE A 24 3.322 -7.758 -3.292 1.00 0.00 N ATOM 368 CA ILE A 24 4.217 -7.661 -4.438 1.00 0.00 C ATOM 369 C ILE A 24 5.379 -6.718 -4.146 1.00 0.00 C ATOM 370 O ILE A 24 6.521 -6.990 -4.515 1.00 0.00 O ATOM 371 CB ILE A 24 3.474 -7.170 -5.695 1.00 0.00 C ATOM 372 CG1 ILE A 24 2.207 -7.996 -5.921 1.00 0.00 C ATOM 373 CG2 ILE A 24 4.384 -7.239 -6.911 1.00 0.00 C ATOM 374 CD1 ILE A 24 1.167 -7.290 -6.765 1.00 0.00 C ATOM 0 H ILE A 24 2.446 -7.245 -3.396 1.00 0.00 H new ATOM 0 HA ILE A 24 4.602 -8.664 -4.624 1.00 0.00 H new ATOM 0 HB ILE A 24 3.184 -6.130 -5.544 1.00 0.00 H new ATOM 0 HG12 ILE A 24 2.477 -8.936 -6.403 1.00 0.00 H new ATOM 0 HG13 ILE A 24 1.770 -8.247 -4.955 1.00 0.00 H new ATOM 0 HG21 ILE A 24 3.843 -6.889 -7.790 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.258 -6.609 -6.747 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.704 -8.269 -7.068 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.296 -7.935 -6.884 1.00 0.00 H new ATOM 0 HD12 ILE A 24 0.868 -6.363 -6.275 1.00 0.00 H new ATOM 0 HD13 ILE A 24 1.587 -7.063 -7.745 1.00 0.00 H new ATOM 386 N ALA A 25 5.080 -5.608 -3.478 1.00 0.00 N ATOM 387 CA ALA A 25 6.097 -4.624 -3.134 1.00 0.00 C ATOM 388 C ALA A 25 6.900 -5.072 -1.917 1.00 0.00 C ATOM 389 O ALA A 25 8.081 -4.752 -1.788 1.00 0.00 O ATOM 390 CB ALA A 25 5.455 -3.269 -2.877 1.00 0.00 C ATOM 0 H ALA A 25 4.139 -5.369 -3.164 1.00 0.00 H new ATOM 0 HA ALA A 25 6.782 -4.533 -3.977 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.227 -2.543 -2.621 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.930 -2.939 -3.773 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.747 -3.352 -2.052 1.00 0.00 H new ATOM 396 N GLY A 26 6.250 -5.816 -1.028 1.00 0.00 N ATOM 397 CA GLY A 26 6.920 -6.297 0.167 1.00 0.00 C ATOM 398 C GLY A 26 8.031 -7.276 -0.149 1.00 0.00 C ATOM 399 O GLY A 26 9.050 -7.314 0.542 1.00 0.00 O ATOM 0 H GLY A 26 5.272 -6.094 -1.113 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.331 -5.450 0.716 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.192 -6.777 0.821 1.00 0.00 H new ATOM 403 N THR A 27 7.838 -8.068 -1.197 1.00 0.00 N ATOM 404 CA THR A 27 8.833 -9.054 -1.607 1.00 0.00 C ATOM 405 C THR A 27 10.104 -8.369 -2.096 1.00 0.00 C ATOM 406 O THR A 27 11.191 -8.602 -1.564 1.00 0.00 O ATOM 407 CB THR A 27 8.267 -9.954 -2.707 1.00 0.00 C ATOM 408 OG1 THR A 27 6.911 -10.268 -2.451 1.00 0.00 O ATOM 409 CG2 THR A 27 9.020 -11.258 -2.859 1.00 0.00 C ATOM 0 H THR A 27 7.001 -8.047 -1.780 1.00 0.00 H new ATOM 0 HA THR A 27 9.082 -9.667 -0.740 1.00 0.00 H new ATOM 0 HB THR A 27 8.372 -9.383 -3.629 1.00 0.00 H new ATOM 0 HG1 THR A 27 6.346 -9.507 -2.701 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.567 -11.849 -3.655 1.00 0.00 H new ATOM 0 HG22 THR A 27 10.061 -11.050 -3.108 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.975 -11.815 -1.923 1.00 0.00 H new ATOM 417 N THR A 28 9.962 -7.519 -3.108 1.00 0.00 N ATOM 418 CA THR A 28 11.100 -6.798 -3.663 1.00 0.00 C ATOM 419 C THR A 28 11.764 -5.934 -2.596 1.00 0.00 C ATOM 420 O THR A 28 12.981 -5.751 -2.598 1.00 0.00 O ATOM 421 CB THR A 28 10.656 -5.926 -4.837 1.00 0.00 C ATOM 422 OG1 THR A 28 11.747 -5.185 -5.355 1.00 0.00 O ATOM 423 CG2 THR A 28 9.565 -4.941 -4.475 1.00 0.00 C ATOM 0 H THR A 28 9.071 -7.313 -3.559 1.00 0.00 H new ATOM 0 HA THR A 28 11.825 -7.530 -4.019 1.00 0.00 H new ATOM 0 HB THR A 28 10.264 -6.622 -5.578 1.00 0.00 H new ATOM 0 HG1 THR A 28 11.442 -4.635 -6.106 1.00 0.00 H new ATOM 0 HG21 THR A 28 9.298 -4.355 -5.354 1.00 0.00 H new ATOM 0 HG22 THR A 28 8.688 -5.483 -4.120 1.00 0.00 H new ATOM 0 HG23 THR A 28 9.922 -4.275 -3.690 1.00 0.00 H new ATOM 431 N HIS A 29 10.953 -5.410 -1.682 1.00 0.00 N ATOM 432 CA HIS A 29 11.460 -4.569 -0.602 1.00 0.00 C ATOM 433 C HIS A 29 12.349 -5.378 0.337 1.00 0.00 C ATOM 434 O HIS A 29 13.292 -4.847 0.925 1.00 0.00 O ATOM 435 CB HIS A 29 10.299 -3.951 0.179 1.00 0.00 C ATOM 436 CG HIS A 29 10.716 -2.850 1.103 1.00 0.00 C ATOM 437 ND1 HIS A 29 12.034 -2.486 1.293 1.00 0.00 N ATOM 438 CD2 HIS A 29 9.985 -2.029 1.890 1.00 0.00 C ATOM 439 CE1 HIS A 29 12.093 -1.489 2.159 1.00 0.00 C ATOM 440 NE2 HIS A 29 10.863 -1.195 2.536 1.00 0.00 N ATOM 0 H HIS A 29 9.943 -5.552 -1.667 1.00 0.00 H new ATOM 0 HA HIS A 29 12.056 -3.769 -1.042 1.00 0.00 H new ATOM 0 HB2 HIS A 29 9.564 -3.563 -0.526 1.00 0.00 H new ATOM 0 HB3 HIS A 29 9.805 -4.732 0.757 1.00 0.00 H new ATOM 0 HD1 HIS A 29 12.837 -2.919 0.836 1.00 0.00 H new ATOM 0 HD2 HIS A 29 8.910 -2.029 1.992 1.00 0.00 H new ATOM 0 HE1 HIS A 29 12.993 -0.999 2.500 1.00 0.00 H new ATOM 449 N ASP A 30 12.042 -6.664 0.473 1.00 0.00 N ATOM 450 CA ASP A 30 12.812 -7.547 1.337 1.00 0.00 C ATOM 451 C ASP A 30 14.183 -7.834 0.730 1.00 0.00 C ATOM 452 O ASP A 30 15.214 -7.613 1.365 1.00 0.00 O ATOM 453 CB ASP A 30 12.056 -8.857 1.561 1.00 0.00 C ATOM 454 CG ASP A 30 11.949 -9.220 3.029 1.00 0.00 C ATOM 455 OD1 ASP A 30 13.005 -9.369 3.682 1.00 0.00 O ATOM 456 OD2 ASP A 30 10.812 -9.355 3.527 1.00 0.00 O ATOM 0 H ASP A 30 11.264 -7.117 -0.006 1.00 0.00 H new ATOM 0 HA ASP A 30 12.954 -7.049 2.296 1.00 0.00 H new ATOM 0 HB2 ASP A 30 11.056 -8.773 1.137 1.00 0.00 H new ATOM 0 HB3 ASP A 30 12.562 -9.661 1.027 1.00 0.00 H new ATOM 461 N VAL A 31 14.181 -8.328 -0.504 1.00 0.00 N ATOM 462 CA VAL A 31 15.412 -8.648 -1.207 1.00 0.00 C ATOM 463 C VAL A 31 16.356 -7.451 -1.241 1.00 0.00 C ATOM 464 O VAL A 31 17.559 -7.588 -1.016 1.00 0.00 O ATOM 465 CB VAL A 31 15.125 -9.103 -2.649 1.00 0.00 C ATOM 466 CG1 VAL A 31 16.363 -9.728 -3.256 1.00 0.00 C ATOM 467 CG2 VAL A 31 13.960 -10.080 -2.688 1.00 0.00 C ATOM 0 H VAL A 31 13.333 -8.515 -1.038 1.00 0.00 H new ATOM 0 HA VAL A 31 15.888 -9.463 -0.661 1.00 0.00 H new ATOM 0 HB VAL A 31 14.850 -8.227 -3.237 1.00 0.00 H new ATOM 0 HG11 VAL A 31 16.147 -10.046 -4.276 1.00 0.00 H new ATOM 0 HG12 VAL A 31 17.172 -8.997 -3.267 1.00 0.00 H new ATOM 0 HG13 VAL A 31 16.663 -10.592 -2.663 1.00 0.00 H new ATOM 0 HG21 VAL A 31 13.777 -10.387 -3.718 1.00 0.00 H new ATOM 0 HG22 VAL A 31 14.200 -10.956 -2.085 1.00 0.00 H new ATOM 0 HG23 VAL A 31 13.068 -9.598 -2.289 1.00 0.00 H new ATOM 477 N VAL A 32 15.800 -6.280 -1.516 1.00 0.00 N ATOM 478 CA VAL A 32 16.589 -5.056 -1.575 1.00 0.00 C ATOM 479 C VAL A 32 17.110 -4.683 -0.191 1.00 0.00 C ATOM 480 O VAL A 32 18.202 -4.132 -0.056 1.00 0.00 O ATOM 481 CB VAL A 32 15.767 -3.880 -2.138 1.00 0.00 C ATOM 482 CG1 VAL A 32 16.643 -2.648 -2.314 1.00 0.00 C ATOM 483 CG2 VAL A 32 15.112 -4.269 -3.457 1.00 0.00 C ATOM 0 H VAL A 32 14.805 -6.151 -1.702 1.00 0.00 H new ATOM 0 HA VAL A 32 17.429 -5.248 -2.243 1.00 0.00 H new ATOM 0 HB VAL A 32 14.980 -3.638 -1.424 1.00 0.00 H new ATOM 0 HG11 VAL A 32 16.044 -1.829 -2.712 1.00 0.00 H new ATOM 0 HG12 VAL A 32 17.060 -2.357 -1.350 1.00 0.00 H new ATOM 0 HG13 VAL A 32 17.454 -2.874 -3.006 1.00 0.00 H new ATOM 0 HG21 VAL A 32 14.536 -3.426 -3.840 1.00 0.00 H new ATOM 0 HG22 VAL A 32 15.882 -4.540 -4.179 1.00 0.00 H new ATOM 0 HG23 VAL A 32 14.449 -5.119 -3.297 1.00 0.00 H new ATOM 493 N SER A 33 16.321 -4.991 0.833 1.00 0.00 N ATOM 494 CA SER A 33 16.704 -4.694 2.207 1.00 0.00 C ATOM 495 C SER A 33 17.893 -5.549 2.630 1.00 0.00 C ATOM 496 O SER A 33 18.722 -5.122 3.436 1.00 0.00 O ATOM 497 CB SER A 33 15.524 -4.935 3.151 1.00 0.00 C ATOM 498 OG SER A 33 15.762 -4.360 4.424 1.00 0.00 O ATOM 0 H SER A 33 15.413 -5.446 0.737 1.00 0.00 H new ATOM 0 HA SER A 33 16.993 -3.644 2.262 1.00 0.00 H new ATOM 0 HB2 SER A 33 14.617 -4.510 2.720 1.00 0.00 H new ATOM 0 HB3 SER A 33 15.354 -6.006 3.259 1.00 0.00 H new ATOM 0 HG SER A 33 14.992 -4.527 5.007 1.00 0.00 H new ATOM 504 N PHE A 34 17.971 -6.757 2.081 1.00 0.00 N ATOM 505 CA PHE A 34 19.063 -7.670 2.399 1.00 0.00 C ATOM 506 C PHE A 34 20.403 -7.083 1.970 1.00 0.00 C ATOM 507 O PHE A 34 21.425 -7.298 2.620 1.00 0.00 O ATOM 508 CB PHE A 34 18.840 -9.022 1.717 1.00 0.00 C ATOM 509 CG PHE A 34 18.298 -10.076 2.639 1.00 0.00 C ATOM 510 CD1 PHE A 34 18.980 -10.423 3.796 1.00 0.00 C ATOM 511 CD2 PHE A 34 17.107 -10.722 2.350 1.00 0.00 C ATOM 512 CE1 PHE A 34 18.483 -11.393 4.644 1.00 0.00 C ATOM 513 CE2 PHE A 34 16.605 -11.694 3.196 1.00 0.00 C ATOM 514 CZ PHE A 34 17.294 -12.028 4.345 1.00 0.00 C ATOM 0 H PHE A 34 17.292 -7.126 1.415 1.00 0.00 H new ATOM 0 HA PHE A 34 19.081 -7.816 3.479 1.00 0.00 H new ATOM 0 HB2 PHE A 34 18.150 -8.890 0.883 1.00 0.00 H new ATOM 0 HB3 PHE A 34 19.784 -9.368 1.297 1.00 0.00 H new ATOM 0 HD1 PHE A 34 19.910 -9.929 4.036 1.00 0.00 H new ATOM 0 HD2 PHE A 34 16.564 -10.463 1.453 1.00 0.00 H new ATOM 0 HE1 PHE A 34 19.024 -11.655 5.541 1.00 0.00 H new ATOM 0 HE2 PHE A 34 15.676 -12.191 2.958 1.00 0.00 H new ATOM 0 HZ PHE A 34 16.903 -12.785 5.009 1.00 0.00 H new ATOM 524 N PHE A 35 20.390 -6.338 0.868 1.00 0.00 N ATOM 525 CA PHE A 35 21.604 -5.718 0.351 1.00 0.00 C ATOM 526 C PHE A 35 21.765 -4.301 0.893 1.00 0.00 C ATOM 527 O PHE A 35 22.883 -3.819 1.074 1.00 0.00 O ATOM 528 CB PHE A 35 21.576 -5.692 -1.180 1.00 0.00 C ATOM 529 CG PHE A 35 22.909 -5.985 -1.808 1.00 0.00 C ATOM 530 CD1 PHE A 35 23.526 -7.211 -1.614 1.00 0.00 C ATOM 531 CD2 PHE A 35 23.542 -5.035 -2.590 1.00 0.00 C ATOM 532 CE1 PHE A 35 24.752 -7.482 -2.191 1.00 0.00 C ATOM 533 CE2 PHE A 35 24.770 -5.302 -3.170 1.00 0.00 C ATOM 534 CZ PHE A 35 25.374 -6.527 -2.970 1.00 0.00 C ATOM 0 H PHE A 35 19.552 -6.150 0.317 1.00 0.00 H new ATOM 0 HA PHE A 35 22.455 -6.313 0.682 1.00 0.00 H new ATOM 0 HB2 PHE A 35 20.848 -6.421 -1.535 1.00 0.00 H new ATOM 0 HB3 PHE A 35 21.234 -4.712 -1.513 1.00 0.00 H new ATOM 0 HD1 PHE A 35 23.044 -7.962 -1.006 1.00 0.00 H new ATOM 0 HD2 PHE A 35 23.073 -4.075 -2.749 1.00 0.00 H new ATOM 0 HE1 PHE A 35 25.223 -8.441 -2.033 1.00 0.00 H new ATOM 0 HE2 PHE A 35 25.255 -4.553 -3.778 1.00 0.00 H new ATOM 0 HZ PHE A 35 26.332 -6.738 -3.422 1.00 0.00 H new ATOM 544 N ARG A 36 20.642 -3.639 1.150 1.00 0.00 N ATOM 545 CA ARG A 36 20.660 -2.278 1.670 1.00 0.00 C ATOM 546 C ARG A 36 20.632 -2.278 3.196 1.00 0.00 C ATOM 547 O ARG A 36 20.385 -3.309 3.821 1.00 0.00 O ATOM 548 CB ARG A 36 19.471 -1.484 1.126 1.00 0.00 C ATOM 549 CG ARG A 36 19.785 -0.712 -0.146 1.00 0.00 C ATOM 550 CD ARG A 36 20.095 -1.644 -1.306 1.00 0.00 C ATOM 551 NE ARG A 36 21.341 -1.284 -1.980 1.00 0.00 N ATOM 552 CZ ARG A 36 21.693 -1.740 -3.179 1.00 0.00 C ATOM 553 NH1 ARG A 36 20.899 -2.576 -3.839 1.00 0.00 N ATOM 554 NH2 ARG A 36 22.842 -1.363 -3.721 1.00 0.00 N ATOM 0 H ARG A 36 19.708 -4.023 1.006 1.00 0.00 H new ATOM 0 HA ARG A 36 21.584 -1.803 1.341 1.00 0.00 H new ATOM 0 HB2 ARG A 36 18.646 -2.169 0.931 1.00 0.00 H new ATOM 0 HB3 ARG A 36 19.131 -0.785 1.890 1.00 0.00 H new ATOM 0 HG2 ARG A 36 18.938 -0.077 -0.405 1.00 0.00 H new ATOM 0 HG3 ARG A 36 20.635 -0.053 0.029 1.00 0.00 H new ATOM 0 HD2 ARG A 36 20.164 -2.668 -0.940 1.00 0.00 H new ATOM 0 HD3 ARG A 36 19.274 -1.616 -2.023 1.00 0.00 H new ATOM 0 HE ARG A 36 21.978 -0.646 -1.503 1.00 0.00 H new ATOM 0 HH11 ARG A 36 20.014 -2.872 -3.427 1.00 0.00 H new ATOM 0 HH12 ARG A 36 21.174 -2.922 -4.758 1.00 0.00 H new ATOM 0 HH21 ARG A 36 23.457 -0.723 -3.219 1.00 0.00 H new ATOM 0 HH22 ARG A 36 23.111 -1.713 -4.640 1.00 0.00 H new ATOM 568 N PRO A 37 20.886 -1.114 3.821 1.00 0.00 N ATOM 569 CA PRO A 37 20.889 -0.984 5.282 1.00 0.00 C ATOM 570 C PRO A 37 19.597 -1.490 5.912 1.00 0.00 C ATOM 571 O PRO A 37 18.751 -2.078 5.235 1.00 0.00 O ATOM 572 CB PRO A 37 21.039 0.523 5.506 1.00 0.00 C ATOM 573 CG PRO A 37 21.694 1.030 4.270 1.00 0.00 C ATOM 574 CD PRO A 37 21.189 0.163 3.150 1.00 0.00 C ATOM 0 HA PRO A 37 21.680 -1.577 5.741 1.00 0.00 H new ATOM 0 HB2 PRO A 37 20.070 0.997 5.663 1.00 0.00 H new ATOM 0 HB3 PRO A 37 21.644 0.733 6.388 1.00 0.00 H new ATOM 0 HG2 PRO A 37 21.444 2.077 4.097 1.00 0.00 H new ATOM 0 HG3 PRO A 37 22.779 0.971 4.351 1.00 0.00 H new ATOM 0 HD2 PRO A 37 20.304 0.590 2.679 1.00 0.00 H new ATOM 0 HD3 PRO A 37 21.938 0.039 2.368 1.00 0.00 H new ATOM 582 N LYS A 38 19.447 -1.256 7.213 1.00 0.00 N ATOM 583 CA LYS A 38 18.258 -1.687 7.935 1.00 0.00 C ATOM 584 C LYS A 38 17.192 -0.598 7.926 1.00 0.00 C ATOM 585 O LYS A 38 16.006 -0.876 7.746 1.00 0.00 O ATOM 586 CB LYS A 38 18.616 -2.052 9.379 1.00 0.00 C ATOM 587 CG LYS A 38 19.803 -2.993 9.491 1.00 0.00 C ATOM 588 CD LYS A 38 20.100 -3.345 10.941 1.00 0.00 C ATOM 589 CE LYS A 38 20.887 -4.641 11.048 1.00 0.00 C ATOM 590 NZ LYS A 38 20.559 -5.387 12.294 1.00 0.00 N ATOM 0 H LYS A 38 20.136 -0.770 7.787 1.00 0.00 H new ATOM 0 HA LYS A 38 17.858 -2.568 7.432 1.00 0.00 H new ATOM 0 HB2 LYS A 38 18.833 -1.139 9.933 1.00 0.00 H new ATOM 0 HB3 LYS A 38 17.750 -2.514 9.854 1.00 0.00 H new ATOM 0 HG2 LYS A 38 19.601 -3.904 8.928 1.00 0.00 H new ATOM 0 HG3 LYS A 38 20.681 -2.529 9.041 1.00 0.00 H new ATOM 0 HD2 LYS A 38 20.664 -2.536 11.405 1.00 0.00 H new ATOM 0 HD3 LYS A 38 19.165 -3.439 11.493 1.00 0.00 H new ATOM 0 HE2 LYS A 38 20.674 -5.268 10.182 1.00 0.00 H new ATOM 0 HE3 LYS A 38 21.954 -4.421 11.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 21.116 -6.265 12.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 20.786 -4.799 13.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 19.545 -5.620 12.303 1.00 0.00 H new ATOM 604 N LYS A 39 17.621 0.645 8.120 1.00 0.00 N ATOM 605 CA LYS A 39 16.704 1.780 8.134 1.00 0.00 C ATOM 606 C LYS A 39 15.686 1.638 9.264 1.00 0.00 C ATOM 607 O LYS A 39 15.414 0.535 9.735 1.00 0.00 O ATOM 608 CB LYS A 39 15.984 1.897 6.789 1.00 0.00 C ATOM 609 CG LYS A 39 16.387 3.129 5.993 1.00 0.00 C ATOM 610 CD LYS A 39 15.174 3.834 5.404 1.00 0.00 C ATOM 611 CE LYS A 39 15.443 4.320 3.989 1.00 0.00 C ATOM 612 NZ LYS A 39 14.186 4.473 3.204 1.00 0.00 N ATOM 0 H LYS A 39 18.599 0.892 8.270 1.00 0.00 H new ATOM 0 HA LYS A 39 17.285 2.687 8.304 1.00 0.00 H new ATOM 0 HB2 LYS A 39 16.191 1.006 6.196 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.908 1.921 6.962 1.00 0.00 H new ATOM 0 HG2 LYS A 39 16.932 3.818 6.638 1.00 0.00 H new ATOM 0 HG3 LYS A 39 17.066 2.839 5.191 1.00 0.00 H new ATOM 0 HD2 LYS A 39 14.323 3.153 5.400 1.00 0.00 H new ATOM 0 HD3 LYS A 39 14.902 4.680 6.035 1.00 0.00 H new ATOM 0 HE2 LYS A 39 15.966 5.276 4.027 1.00 0.00 H new ATOM 0 HE3 LYS A 39 16.103 3.616 3.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 14.414 4.806 2.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.699 3.556 3.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.566 5.164 3.672 1.00 0.00 H new ATOM 626 N LYS A 40 15.125 2.766 9.690 1.00 0.00 N ATOM 627 CA LYS A 40 14.137 2.770 10.761 1.00 0.00 C ATOM 628 C LYS A 40 12.738 2.499 10.213 1.00 0.00 C ATOM 629 O LYS A 40 12.008 3.423 9.862 1.00 0.00 O ATOM 630 CB LYS A 40 14.160 4.112 11.498 1.00 0.00 C ATOM 631 CG LYS A 40 14.645 4.008 12.934 1.00 0.00 C ATOM 632 CD LYS A 40 13.565 3.456 13.850 1.00 0.00 C ATOM 633 CE LYS A 40 13.532 4.192 15.180 1.00 0.00 C ATOM 634 NZ LYS A 40 14.836 4.110 15.892 1.00 0.00 N ATOM 0 H LYS A 40 15.338 3.688 9.309 1.00 0.00 H new ATOM 0 HA LYS A 40 14.392 1.974 11.461 1.00 0.00 H new ATOM 0 HB2 LYS A 40 14.803 4.804 10.955 1.00 0.00 H new ATOM 0 HB3 LYS A 40 13.157 4.538 11.492 1.00 0.00 H new ATOM 0 HG2 LYS A 40 15.523 3.364 12.976 1.00 0.00 H new ATOM 0 HG3 LYS A 40 14.954 4.992 13.287 1.00 0.00 H new ATOM 0 HD2 LYS A 40 12.594 3.541 13.362 1.00 0.00 H new ATOM 0 HD3 LYS A 40 13.742 2.395 14.025 1.00 0.00 H new ATOM 0 HE2 LYS A 40 13.276 5.238 15.010 1.00 0.00 H new ATOM 0 HE3 LYS A 40 12.748 3.770 15.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 14.739 4.520 16.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 15.126 3.114 15.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 15.556 4.638 15.359 1.00 0.00 H new ATOM 648 N LYS A 41 12.374 1.221 10.143 1.00 0.00 N ATOM 649 CA LYS A 41 11.063 0.828 9.637 1.00 0.00 C ATOM 650 C LYS A 41 10.396 -0.172 10.577 1.00 0.00 C ATOM 651 O LYS A 41 10.957 -1.223 10.881 1.00 0.00 O ATOM 652 CB LYS A 41 11.195 0.223 8.240 1.00 0.00 C ATOM 653 CG LYS A 41 11.954 1.105 7.262 1.00 0.00 C ATOM 654 CD LYS A 41 11.006 1.915 6.394 1.00 0.00 C ATOM 655 CE LYS A 41 10.822 1.277 5.025 1.00 0.00 C ATOM 656 NZ LYS A 41 10.204 2.218 4.051 1.00 0.00 N ATOM 0 H LYS A 41 12.967 0.442 10.430 1.00 0.00 H new ATOM 0 HA LYS A 41 10.438 1.720 9.582 1.00 0.00 H new ATOM 0 HB2 LYS A 41 11.702 -0.739 8.317 1.00 0.00 H new ATOM 0 HB3 LYS A 41 10.199 0.028 7.842 1.00 0.00 H new ATOM 0 HG2 LYS A 41 12.611 1.779 7.812 1.00 0.00 H new ATOM 0 HG3 LYS A 41 12.590 0.486 6.629 1.00 0.00 H new ATOM 0 HD2 LYS A 41 10.039 2.000 6.890 1.00 0.00 H new ATOM 0 HD3 LYS A 41 11.394 2.927 6.276 1.00 0.00 H new ATOM 0 HE2 LYS A 41 11.789 0.946 4.646 1.00 0.00 H new ATOM 0 HE3 LYS A 41 10.196 0.390 5.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 10.096 1.744 3.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 9.270 2.515 4.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 10.814 3.053 3.941 1.00 0.00 H new ATOM 670 N HIS A 42 9.194 0.168 11.034 1.00 0.00 N ATOM 671 CA HIS A 42 8.449 -0.699 11.939 1.00 0.00 C ATOM 672 C HIS A 42 7.309 -1.400 11.207 1.00 0.00 C ATOM 673 O HIS A 42 6.524 -0.702 10.531 1.00 0.00 O ATOM 674 CB HIS A 42 7.894 0.113 13.112 1.00 0.00 C ATOM 675 CG HIS A 42 8.951 0.805 13.914 1.00 0.00 C ATOM 676 ND1 HIS A 42 9.355 2.100 13.667 1.00 0.00 N ATOM 677 CD2 HIS A 42 9.692 0.376 14.964 1.00 0.00 C ATOM 678 CE1 HIS A 42 10.297 2.438 14.530 1.00 0.00 C ATOM 679 NE2 HIS A 42 10.518 1.409 15.327 1.00 0.00 N ATOM 680 OXT HIS A 42 7.213 -2.639 11.313 1.00 0.00 O ATOM 0 H HIS A 42 8.717 1.036 10.792 1.00 0.00 H new ATOM 0 HA HIS A 42 9.132 -1.458 12.320 1.00 0.00 H new ATOM 0 HB2 HIS A 42 7.194 0.856 12.730 1.00 0.00 H new ATOM 0 HB3 HIS A 42 7.328 -0.550 13.767 1.00 0.00 H new ATOM 0 HD2 HIS A 42 9.642 -0.598 15.428 1.00 0.00 H new ATOM 0 HE1 HIS A 42 10.800 3.393 14.576 1.00 0.00 H new ATOM 0 HE2 HIS A 42 11.194 1.386 16.090 1.00 0.00 H new TER 689 HIS A 42