USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=7 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+ -123:sc= 0.0862 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -179:sc=-0.00405 (180deg=-0.00472) 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=-0.11) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0367) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 THR OG1 : rot 65:sc= 1.29 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.103 USER MOD Single : A 29 HIS : no HE2:sc= -0.236 K(o=-0.24,f=-2) 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= -0.421 X(o=-0.42,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -35.969 3.532 -1.409 1.00 0.00 N ATOM 2 CA GLY A 1 -34.704 3.144 -0.729 1.00 0.00 C ATOM 3 C GLY A 1 -33.481 3.397 -1.590 1.00 0.00 C ATOM 4 O GLY A 1 -33.602 3.713 -2.773 1.00 0.00 O ATOM 0 H1 GLY A 1 -36.478 4.226 -0.825 1.00 0.00 H new ATOM 0 H2 GLY A 1 -35.751 3.952 -2.335 1.00 0.00 H new ATOM 0 H3 GLY A 1 -36.564 2.689 -1.543 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -34.610 3.702 0.203 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -34.746 2.087 -0.465 1.00 0.00 H new ATOM 10 N LYS A 2 -32.301 3.259 -0.994 1.00 0.00 N ATOM 11 CA LYS A 2 -31.051 3.477 -1.714 1.00 0.00 C ATOM 12 C LYS A 2 -30.097 2.305 -1.511 1.00 0.00 C ATOM 13 O LYS A 2 -29.889 1.847 -0.388 1.00 0.00 O ATOM 14 CB LYS A 2 -30.390 4.775 -1.250 1.00 0.00 C ATOM 15 CG LYS A 2 -31.360 5.938 -1.112 1.00 0.00 C ATOM 16 CD LYS A 2 -31.852 6.084 0.320 1.00 0.00 C ATOM 17 CE LYS A 2 -32.937 7.145 0.428 1.00 0.00 C ATOM 18 NZ LYS A 2 -34.250 6.650 -0.069 1.00 0.00 N ATOM 0 H LYS A 2 -32.184 2.997 -0.015 1.00 0.00 H new ATOM 0 HA LYS A 2 -31.281 3.556 -2.777 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -29.904 4.602 -0.290 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -29.608 5.048 -1.958 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -30.871 6.860 -1.426 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -32.210 5.785 -1.777 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -32.239 5.128 0.673 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -31.017 6.348 0.968 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -33.037 7.457 1.467 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -32.642 8.026 -0.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -34.958 7.408 0.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -34.158 6.360 -1.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -34.553 5.836 0.503 1.00 0.00 H new ATOM 32 N ILE A 3 -29.526 1.818 -2.608 1.00 0.00 N ATOM 33 CA ILE A 3 -28.603 0.703 -2.563 1.00 0.00 C ATOM 34 C ILE A 3 -27.161 1.178 -2.767 1.00 0.00 C ATOM 35 O ILE A 3 -26.592 1.010 -3.844 1.00 0.00 O ATOM 36 CB ILE A 3 -28.960 -0.328 -3.646 1.00 0.00 C ATOM 37 CG1 ILE A 3 -30.411 -0.786 -3.488 1.00 0.00 C ATOM 38 CG2 ILE A 3 -28.014 -1.509 -3.584 1.00 0.00 C ATOM 39 CD1 ILE A 3 -31.371 -0.086 -4.426 1.00 0.00 C ATOM 0 H ILE A 3 -29.692 2.186 -3.545 1.00 0.00 H new ATOM 0 HA ILE A 3 -28.684 0.240 -1.580 1.00 0.00 H new ATOM 0 HB ILE A 3 -28.854 0.143 -4.624 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -30.465 -1.861 -3.661 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -30.729 -0.612 -2.460 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -28.280 -2.230 -4.357 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -26.992 -1.165 -3.745 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -28.088 -1.983 -2.605 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -32.381 -0.460 -4.259 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -31.346 0.987 -4.238 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -31.078 -0.281 -5.458 1.00 0.00 H new ATOM 51 N PRO A 4 -26.554 1.779 -1.729 1.00 0.00 N ATOM 52 CA PRO A 4 -25.175 2.276 -1.802 1.00 0.00 C ATOM 53 C PRO A 4 -24.150 1.148 -1.871 1.00 0.00 C ATOM 54 O PRO A 4 -23.307 1.006 -0.983 1.00 0.00 O ATOM 55 CB PRO A 4 -25.014 3.066 -0.501 1.00 0.00 C ATOM 56 CG PRO A 4 -25.989 2.447 0.439 1.00 0.00 C ATOM 57 CD PRO A 4 -27.159 2.022 -0.406 1.00 0.00 C ATOM 0 HA PRO A 4 -25.004 2.867 -2.701 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -23.996 2.996 -0.118 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -25.226 4.125 -0.651 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -25.548 1.594 0.954 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -26.298 3.157 1.206 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -27.635 1.125 -0.011 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -27.925 2.796 -0.450 1.00 0.00 H new ATOM 65 N VAL A 5 -24.224 0.349 -2.930 1.00 0.00 N ATOM 66 CA VAL A 5 -23.306 -0.760 -3.115 1.00 0.00 C ATOM 67 C VAL A 5 -21.868 -0.271 -3.229 1.00 0.00 C ATOM 68 O VAL A 5 -20.944 -0.899 -2.712 1.00 0.00 O ATOM 69 CB VAL A 5 -23.664 -1.570 -4.374 1.00 0.00 C ATOM 70 CG1 VAL A 5 -22.888 -2.868 -4.400 1.00 0.00 C ATOM 71 CG2 VAL A 5 -25.160 -1.833 -4.437 1.00 0.00 C ATOM 0 H VAL A 5 -24.914 0.453 -3.674 1.00 0.00 H new ATOM 0 HA VAL A 5 -23.397 -1.401 -2.238 1.00 0.00 H new ATOM 0 HB VAL A 5 -23.388 -0.986 -5.252 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -23.151 -3.431 -5.296 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -21.819 -2.653 -4.407 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -23.134 -3.457 -3.516 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -25.391 -2.407 -5.334 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -25.468 -2.397 -3.556 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -25.695 -0.884 -4.465 1.00 0.00 H new ATOM 81 N LYS A 6 -21.687 0.856 -3.908 1.00 0.00 N ATOM 82 CA LYS A 6 -20.361 1.433 -4.091 1.00 0.00 C ATOM 83 C LYS A 6 -19.729 1.768 -2.744 1.00 0.00 C ATOM 84 O LYS A 6 -18.521 1.621 -2.562 1.00 0.00 O ATOM 85 CB LYS A 6 -20.442 2.688 -4.960 1.00 0.00 C ATOM 86 CG LYS A 6 -20.906 2.416 -6.381 1.00 0.00 C ATOM 87 CD LYS A 6 -21.192 3.707 -7.131 1.00 0.00 C ATOM 88 CE LYS A 6 -20.752 3.615 -8.584 1.00 0.00 C ATOM 89 NZ LYS A 6 -21.177 4.808 -9.368 1.00 0.00 N ATOM 0 H LYS A 6 -22.442 1.388 -4.341 1.00 0.00 H new ATOM 0 HA LYS A 6 -19.735 0.696 -4.594 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -21.124 3.399 -4.494 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -19.461 3.162 -4.992 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -20.142 1.847 -6.912 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -21.805 1.800 -6.360 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -22.259 3.927 -7.086 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -20.675 4.534 -6.645 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -19.667 3.518 -8.630 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -21.172 2.716 -9.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -20.858 4.708 -10.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -22.214 4.887 -9.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -20.756 5.664 -8.954 1.00 0.00 H new ATOM 103 N ALA A 7 -20.555 2.214 -1.804 1.00 0.00 N ATOM 104 CA ALA A 7 -20.077 2.562 -0.475 1.00 0.00 C ATOM 105 C ALA A 7 -19.435 1.357 0.204 1.00 0.00 C ATOM 106 O ALA A 7 -18.325 1.445 0.728 1.00 0.00 O ATOM 107 CB ALA A 7 -21.220 3.104 0.372 1.00 0.00 C ATOM 0 H ALA A 7 -21.558 2.342 -1.940 1.00 0.00 H new ATOM 0 HA ALA A 7 -19.318 3.338 -0.576 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -20.848 3.360 1.364 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -21.633 3.994 -0.102 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -21.998 2.346 0.461 1.00 0.00 H new ATOM 113 N ILE A 8 -20.143 0.233 0.189 1.00 0.00 N ATOM 114 CA ILE A 8 -19.646 -0.992 0.798 1.00 0.00 C ATOM 115 C ILE A 8 -18.466 -1.553 0.017 1.00 0.00 C ATOM 116 O ILE A 8 -17.450 -1.940 0.592 1.00 0.00 O ATOM 117 CB ILE A 8 -20.746 -2.067 0.883 1.00 0.00 C ATOM 118 CG1 ILE A 8 -22.062 -1.456 1.375 1.00 0.00 C ATOM 119 CG2 ILE A 8 -20.307 -3.203 1.796 1.00 0.00 C ATOM 120 CD1 ILE A 8 -23.255 -1.836 0.528 1.00 0.00 C ATOM 0 H ILE A 8 -21.065 0.146 -0.240 1.00 0.00 H new ATOM 0 HA ILE A 8 -19.323 -0.733 1.806 1.00 0.00 H new ATOM 0 HB ILE A 8 -20.912 -2.471 -0.116 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -22.240 -1.774 2.402 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -21.967 -0.370 1.389 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -21.095 -3.955 1.846 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -19.397 -3.656 1.402 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -20.114 -2.813 2.795 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -24.153 -1.369 0.933 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -23.098 -1.494 -0.495 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -23.375 -2.919 0.534 1.00 0.00 H new ATOM 132 N LYS A 9 -18.613 -1.596 -1.301 1.00 0.00 N ATOM 133 CA LYS A 9 -17.564 -2.109 -2.175 1.00 0.00 C ATOM 134 C LYS A 9 -16.280 -1.302 -2.016 1.00 0.00 C ATOM 135 O LYS A 9 -15.177 -1.847 -2.085 1.00 0.00 O ATOM 136 CB LYS A 9 -18.024 -2.083 -3.634 1.00 0.00 C ATOM 137 CG LYS A 9 -17.675 -3.344 -4.405 1.00 0.00 C ATOM 138 CD LYS A 9 -17.645 -3.092 -5.903 1.00 0.00 C ATOM 139 CE LYS A 9 -16.224 -2.900 -6.408 1.00 0.00 C ATOM 140 NZ LYS A 9 -16.193 -2.321 -7.779 1.00 0.00 N ATOM 0 H LYS A 9 -19.451 -1.281 -1.790 1.00 0.00 H new ATOM 0 HA LYS A 9 -17.360 -3.140 -1.888 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -19.104 -1.937 -3.663 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -17.573 -1.226 -4.133 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -16.703 -3.714 -4.078 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -18.405 -4.122 -4.181 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -18.107 -3.931 -6.423 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -18.238 -2.207 -6.136 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -15.682 -2.245 -5.726 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -15.706 -3.859 -6.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -15.206 -2.206 -8.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -16.688 -2.958 -8.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -16.664 -1.394 -7.775 1.00 0.00 H new ATOM 154 N GLN A 10 -16.429 0.001 -1.804 1.00 0.00 N ATOM 155 CA GLN A 10 -15.283 0.885 -1.636 1.00 0.00 C ATOM 156 C GLN A 10 -14.528 0.556 -0.354 1.00 0.00 C ATOM 157 O GLN A 10 -13.299 0.600 -0.316 1.00 0.00 O ATOM 158 CB GLN A 10 -15.737 2.345 -1.615 1.00 0.00 C ATOM 159 CG GLN A 10 -14.601 3.338 -1.804 1.00 0.00 C ATOM 160 CD GLN A 10 -14.948 4.444 -2.780 1.00 0.00 C ATOM 161 OE1 GLN A 10 -15.346 4.184 -3.915 1.00 0.00 O ATOM 162 NE2 GLN A 10 -14.799 5.688 -2.343 1.00 0.00 N ATOM 0 H GLN A 10 -17.334 0.468 -1.744 1.00 0.00 H new ATOM 0 HA GLN A 10 -14.611 0.734 -2.481 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -16.477 2.498 -2.401 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -16.233 2.549 -0.666 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -14.343 3.777 -0.840 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -13.717 2.809 -2.160 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -14.466 5.859 -1.394 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -15.017 6.473 -2.956 1.00 0.00 H new ATOM 171 N ALA A 11 -15.273 0.222 0.693 1.00 0.00 N ATOM 172 CA ALA A 11 -14.675 -0.120 1.978 1.00 0.00 C ATOM 173 C ALA A 11 -13.902 -1.428 1.885 1.00 0.00 C ATOM 174 O ALA A 11 -12.847 -1.586 2.499 1.00 0.00 O ATOM 175 CB ALA A 11 -15.746 -0.209 3.052 1.00 0.00 C ATOM 0 H ALA A 11 -16.292 0.181 0.678 1.00 0.00 H new ATOM 0 HA ALA A 11 -13.974 0.669 2.250 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -15.285 -0.465 4.006 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -16.253 0.752 3.141 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -16.470 -0.978 2.781 1.00 0.00 H new ATOM 181 N GLY A 12 -14.434 -2.365 1.106 1.00 0.00 N ATOM 182 CA GLY A 12 -13.779 -3.647 0.940 1.00 0.00 C ATOM 183 C GLY A 12 -12.443 -3.522 0.238 1.00 0.00 C ATOM 184 O GLY A 12 -11.530 -4.311 0.475 1.00 0.00 O ATOM 0 H GLY A 12 -15.306 -2.258 0.588 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -13.632 -4.107 1.917 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -14.426 -4.312 0.369 1.00 0.00 H new ATOM 188 N LYS A 13 -12.328 -2.518 -0.629 1.00 0.00 N ATOM 189 CA LYS A 13 -11.095 -2.285 -1.368 1.00 0.00 C ATOM 190 C LYS A 13 -9.978 -1.840 -0.428 1.00 0.00 C ATOM 191 O LYS A 13 -8.851 -2.326 -0.516 1.00 0.00 O ATOM 192 CB LYS A 13 -11.322 -1.231 -2.457 1.00 0.00 C ATOM 193 CG LYS A 13 -10.872 -1.677 -3.837 1.00 0.00 C ATOM 194 CD LYS A 13 -11.731 -2.816 -4.362 1.00 0.00 C ATOM 195 CE LYS A 13 -12.618 -2.364 -5.513 1.00 0.00 C ATOM 196 NZ LYS A 13 -12.096 -2.821 -6.830 1.00 0.00 N ATOM 0 H LYS A 13 -13.075 -1.855 -0.835 1.00 0.00 H new ATOM 0 HA LYS A 13 -10.795 -3.221 -1.839 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -12.382 -0.980 -2.493 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.788 -0.320 -2.186 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -10.922 -0.835 -4.527 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.830 -1.995 -3.796 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.090 -3.632 -4.695 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -12.351 -3.206 -3.555 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -13.626 -2.752 -5.368 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -12.691 -1.276 -5.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -12.729 -2.492 -7.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -11.144 -2.430 -6.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -12.050 -3.860 -6.844 1.00 0.00 H new ATOM 210 N VAL A 14 -10.301 -0.913 0.467 1.00 0.00 N ATOM 211 CA VAL A 14 -9.333 -0.403 1.422 1.00 0.00 C ATOM 212 C VAL A 14 -8.804 -1.519 2.314 1.00 0.00 C ATOM 213 O VAL A 14 -7.622 -1.543 2.662 1.00 0.00 O ATOM 214 CB VAL A 14 -9.951 0.695 2.303 1.00 0.00 C ATOM 215 CG1 VAL A 14 -8.865 1.434 3.058 1.00 0.00 C ATOM 216 CG2 VAL A 14 -10.778 1.664 1.463 1.00 0.00 C ATOM 0 H VAL A 14 -11.230 -0.500 0.548 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.508 0.020 0.849 1.00 0.00 H new ATOM 0 HB VAL A 14 -10.617 0.223 3.025 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -9.316 2.209 3.678 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -8.321 0.733 3.691 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -8.176 1.892 2.349 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -11.205 2.432 2.108 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -10.139 2.133 0.714 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -11.581 1.120 0.965 1.00 0.00 H new ATOM 226 N ILE A 15 -9.683 -2.441 2.680 1.00 0.00 N ATOM 227 CA ILE A 15 -9.306 -3.565 3.529 1.00 0.00 C ATOM 228 C ILE A 15 -8.472 -4.577 2.754 1.00 0.00 C ATOM 229 O ILE A 15 -7.595 -5.234 3.314 1.00 0.00 O ATOM 230 CB ILE A 15 -10.547 -4.275 4.108 1.00 0.00 C ATOM 231 CG1 ILE A 15 -11.485 -3.257 4.760 1.00 0.00 C ATOM 232 CG2 ILE A 15 -10.131 -5.341 5.110 1.00 0.00 C ATOM 233 CD1 ILE A 15 -12.891 -3.774 4.960 1.00 0.00 C ATOM 0 H ILE A 15 -10.664 -2.434 2.402 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.715 -3.159 4.350 1.00 0.00 H new ATOM 0 HB ILE A 15 -11.081 -4.763 3.293 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -11.074 -2.963 5.726 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -11.521 -2.360 4.142 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -11.019 -5.832 5.509 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -9.500 -6.079 4.615 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -9.576 -4.877 5.925 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -13.500 -3.000 5.426 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -13.321 -4.042 3.995 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -12.867 -4.654 5.603 1.00 0.00 H new ATOM 245 N GLY A 16 -8.750 -4.696 1.460 1.00 0.00 N ATOM 246 CA GLY A 16 -8.015 -5.627 0.626 1.00 0.00 C ATOM 247 C GLY A 16 -6.678 -5.074 0.179 1.00 0.00 C ATOM 248 O GLY A 16 -5.707 -5.819 0.034 1.00 0.00 O ATOM 0 H GLY A 16 -9.472 -4.164 0.974 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.855 -6.555 1.176 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -8.613 -5.875 -0.251 1.00 0.00 H new ATOM 252 N LYS A 17 -6.625 -3.763 -0.042 1.00 0.00 N ATOM 253 CA LYS A 17 -5.391 -3.114 -0.473 1.00 0.00 C ATOM 254 C LYS A 17 -4.281 -3.341 0.543 1.00 0.00 C ATOM 255 O LYS A 17 -3.114 -3.489 0.180 1.00 0.00 O ATOM 256 CB LYS A 17 -5.619 -1.616 -0.676 1.00 0.00 C ATOM 257 CG LYS A 17 -4.453 -0.911 -1.352 1.00 0.00 C ATOM 258 CD LYS A 17 -3.439 -0.410 -0.338 1.00 0.00 C ATOM 259 CE LYS A 17 -2.013 -0.645 -0.811 1.00 0.00 C ATOM 260 NZ LYS A 17 -1.730 0.056 -2.093 1.00 0.00 N ATOM 0 H LYS A 17 -7.419 -3.132 0.070 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.088 -3.555 -1.422 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.518 -1.471 -1.276 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.803 -1.150 0.292 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.966 -1.596 -2.046 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.826 -0.072 -1.940 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.594 0.655 -0.163 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.595 -0.916 0.615 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.316 -0.300 -0.047 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.844 -1.714 -0.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.716 -0.016 -2.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -2.281 -0.383 -2.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.995 1.058 -2.007 1.00 0.00 H new ATOM 274 N GLY A 18 -4.653 -3.374 1.818 1.00 0.00 N ATOM 275 CA GLY A 18 -3.679 -3.590 2.869 1.00 0.00 C ATOM 276 C GLY A 18 -3.135 -5.003 2.861 1.00 0.00 C ATOM 277 O GLY A 18 -1.949 -5.223 3.113 1.00 0.00 O ATOM 0 H GLY A 18 -5.613 -3.255 2.142 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.856 -2.885 2.751 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.138 -3.384 3.836 1.00 0.00 H new ATOM 281 N LEU A 19 -4.003 -5.965 2.566 1.00 0.00 N ATOM 282 CA LEU A 19 -3.601 -7.367 2.521 1.00 0.00 C ATOM 283 C LEU A 19 -2.660 -7.616 1.349 1.00 0.00 C ATOM 284 O LEU A 19 -1.727 -8.414 1.446 1.00 0.00 O ATOM 285 CB LEU A 19 -4.834 -8.270 2.411 1.00 0.00 C ATOM 286 CG LEU A 19 -5.028 -9.242 3.575 1.00 0.00 C ATOM 287 CD1 LEU A 19 -3.811 -10.135 3.734 1.00 0.00 C ATOM 288 CD2 LEU A 19 -5.307 -8.479 4.862 1.00 0.00 C ATOM 0 H LEU A 19 -4.987 -5.801 2.355 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.074 -7.604 3.445 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.721 -7.641 2.331 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.765 -8.843 1.486 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.888 -9.875 3.357 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.968 -10.820 4.567 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.657 -10.707 2.819 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.932 -9.521 3.930 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.443 -9.185 5.681 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.466 -7.822 5.085 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.212 -7.883 4.743 1.00 0.00 H new ATOM 300 N ARG A 20 -2.905 -6.922 0.243 1.00 0.00 N ATOM 301 CA ARG A 20 -2.076 -7.061 -0.946 1.00 0.00 C ATOM 302 C ARG A 20 -0.723 -6.387 -0.739 1.00 0.00 C ATOM 303 O ARG A 20 0.281 -6.793 -1.325 1.00 0.00 O ATOM 304 CB ARG A 20 -2.785 -6.460 -2.165 1.00 0.00 C ATOM 305 CG ARG A 20 -2.956 -7.441 -3.313 1.00 0.00 C ATOM 306 CD ARG A 20 -2.662 -6.788 -4.655 1.00 0.00 C ATOM 307 NE ARG A 20 -2.266 -7.768 -5.663 1.00 0.00 N ATOM 308 CZ ARG A 20 -1.626 -7.457 -6.789 1.00 0.00 C ATOM 309 NH1 ARG A 20 -1.310 -6.194 -7.054 1.00 0.00 N ATOM 310 NH2 ARG A 20 -1.303 -8.409 -7.654 1.00 0.00 N ATOM 0 H ARG A 20 -3.672 -6.257 0.146 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.910 -8.123 -1.125 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.766 -6.095 -1.861 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.218 -5.598 -2.516 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -2.290 -8.292 -3.168 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.974 -7.830 -3.312 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -3.546 -6.251 -4.999 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -1.868 -6.051 -4.534 1.00 0.00 H new ATOM 0 HE ARG A 20 -2.493 -8.748 -5.495 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.558 -5.457 -6.394 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.820 -5.961 -7.918 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.545 -9.380 -7.457 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.813 -8.170 -8.516 1.00 0.00 H new ATOM 324 N ALA A 21 -0.703 -5.355 0.099 1.00 0.00 N ATOM 325 CA ALA A 21 0.527 -4.628 0.386 1.00 0.00 C ATOM 326 C ALA A 21 1.438 -5.439 1.296 1.00 0.00 C ATOM 327 O ALA A 21 2.652 -5.475 1.103 1.00 0.00 O ATOM 328 CB ALA A 21 0.208 -3.281 1.016 1.00 0.00 C ATOM 0 H ALA A 21 -1.525 -5.004 0.591 1.00 0.00 H new ATOM 0 HA ALA A 21 1.052 -4.459 -0.554 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.136 -2.748 1.225 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.401 -2.693 0.329 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.340 -3.435 1.946 1.00 0.00 H new ATOM 334 N ILE A 22 0.843 -6.091 2.286 1.00 0.00 N ATOM 335 CA ILE A 22 1.602 -6.909 3.226 1.00 0.00 C ATOM 336 C ILE A 22 2.188 -8.133 2.531 1.00 0.00 C ATOM 337 O ILE A 22 3.244 -8.634 2.919 1.00 0.00 O ATOM 338 CB ILE A 22 0.726 -7.369 4.409 1.00 0.00 C ATOM 339 CG1 ILE A 22 0.059 -6.163 5.074 1.00 0.00 C ATOM 340 CG2 ILE A 22 1.558 -8.142 5.421 1.00 0.00 C ATOM 341 CD1 ILE A 22 -1.286 -6.481 5.692 1.00 0.00 C ATOM 0 H ILE A 22 -0.162 -6.070 2.460 1.00 0.00 H new ATOM 0 HA ILE A 22 2.411 -6.288 3.609 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.052 -8.031 4.028 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.721 -5.772 5.846 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.068 -5.374 4.333 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.923 -8.458 6.248 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.992 -9.019 4.941 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.356 -7.503 5.800 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -1.700 -5.580 6.145 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.964 -6.844 4.920 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -1.163 -7.248 6.457 1.00 0.00 H new ATOM 353 N ASN A 23 1.499 -8.608 1.498 1.00 0.00 N ATOM 354 CA ASN A 23 1.954 -9.771 0.744 1.00 0.00 C ATOM 355 C ASN A 23 3.130 -9.403 -0.156 1.00 0.00 C ATOM 356 O ASN A 23 4.132 -10.116 -0.208 1.00 0.00 O ATOM 357 CB ASN A 23 0.810 -10.343 -0.093 1.00 0.00 C ATOM 358 CG ASN A 23 0.764 -11.858 -0.048 1.00 0.00 C ATOM 359 OD1 ASN A 23 0.339 -12.449 0.942 1.00 0.00 O ATOM 360 ND2 ASN A 23 1.203 -12.494 -1.129 1.00 0.00 N ATOM 0 H ASN A 23 0.623 -8.205 1.164 1.00 0.00 H new ATOM 0 HA ASN A 23 2.285 -10.530 1.453 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.137 -9.942 0.269 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.921 -10.016 -1.127 1.00 0.00 H new ATOM 0 HD21 ASN A 23 1.196 -13.514 -1.159 1.00 0.00 H new ATOM 0 HD22 ASN A 23 1.547 -11.963 -1.929 1.00 0.00 H new ATOM 367 N ILE A 24 2.999 -8.285 -0.862 1.00 0.00 N ATOM 368 CA ILE A 24 4.049 -7.819 -1.758 1.00 0.00 C ATOM 369 C ILE A 24 5.214 -7.225 -0.974 1.00 0.00 C ATOM 370 O ILE A 24 6.359 -7.254 -1.424 1.00 0.00 O ATOM 371 CB ILE A 24 3.518 -6.763 -2.748 1.00 0.00 C ATOM 372 CG1 ILE A 24 2.241 -7.262 -3.425 1.00 0.00 C ATOM 373 CG2 ILE A 24 4.578 -6.428 -3.788 1.00 0.00 C ATOM 374 CD1 ILE A 24 1.355 -6.149 -3.941 1.00 0.00 C ATOM 0 H ILE A 24 2.175 -7.685 -0.830 1.00 0.00 H new ATOM 0 HA ILE A 24 4.395 -8.687 -2.318 1.00 0.00 H new ATOM 0 HB ILE A 24 3.282 -5.855 -2.193 1.00 0.00 H new ATOM 0 HG12 ILE A 24 2.511 -7.915 -4.255 1.00 0.00 H new ATOM 0 HG13 ILE A 24 1.676 -7.866 -2.715 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.187 -5.681 -4.479 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.464 -6.033 -3.291 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.843 -7.329 -4.340 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.468 -6.577 -4.409 1.00 0.00 H new ATOM 0 HD12 ILE A 24 1.055 -5.509 -3.112 1.00 0.00 H new ATOM 0 HD13 ILE A 24 1.903 -5.558 -4.675 1.00 0.00 H new ATOM 386 N ALA A 25 4.914 -6.682 0.204 1.00 0.00 N ATOM 387 CA ALA A 25 5.935 -6.082 1.052 1.00 0.00 C ATOM 388 C ALA A 25 7.063 -7.068 1.339 1.00 0.00 C ATOM 389 O ALA A 25 8.218 -6.677 1.504 1.00 0.00 O ATOM 390 CB ALA A 25 5.319 -5.588 2.352 1.00 0.00 C ATOM 0 H ALA A 25 3.971 -6.646 0.591 1.00 0.00 H new ATOM 0 HA ALA A 25 6.360 -5.232 0.518 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.094 -5.142 2.975 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.556 -4.841 2.132 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.865 -6.426 2.881 1.00 0.00 H new ATOM 396 N GLY A 26 6.718 -8.351 1.394 1.00 0.00 N ATOM 397 CA GLY A 26 7.711 -9.374 1.659 1.00 0.00 C ATOM 398 C GLY A 26 8.691 -9.534 0.515 1.00 0.00 C ATOM 399 O GLY A 26 9.862 -9.848 0.731 1.00 0.00 O ATOM 0 H GLY A 26 5.769 -8.699 1.260 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.256 -9.121 2.569 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.210 -10.325 1.841 1.00 0.00 H new ATOM 403 N THR A 27 8.211 -9.318 -0.707 1.00 0.00 N ATOM 404 CA THR A 27 9.052 -9.438 -1.891 1.00 0.00 C ATOM 405 C THR A 27 9.946 -8.213 -2.046 1.00 0.00 C ATOM 406 O THR A 27 11.126 -8.331 -2.376 1.00 0.00 O ATOM 407 CB THR A 27 8.187 -9.619 -3.143 1.00 0.00 C ATOM 408 OG1 THR A 27 6.858 -9.197 -2.897 1.00 0.00 O ATOM 409 CG2 THR A 27 8.131 -11.050 -3.628 1.00 0.00 C ATOM 0 H THR A 27 7.244 -9.059 -0.901 1.00 0.00 H new ATOM 0 HA THR A 27 9.687 -10.316 -1.770 1.00 0.00 H new ATOM 0 HB THR A 27 8.660 -9.009 -3.913 1.00 0.00 H new ATOM 0 HG1 THR A 27 6.849 -8.234 -2.717 1.00 0.00 H new ATOM 0 HG21 THR A 27 7.503 -11.109 -4.517 1.00 0.00 H new ATOM 0 HG22 THR A 27 9.137 -11.391 -3.872 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.713 -11.683 -2.846 1.00 0.00 H new ATOM 417 N THR A 28 9.377 -7.037 -1.801 1.00 0.00 N ATOM 418 CA THR A 28 10.125 -5.791 -1.909 1.00 0.00 C ATOM 419 C THR A 28 11.313 -5.791 -0.953 1.00 0.00 C ATOM 420 O THR A 28 12.365 -5.229 -1.253 1.00 0.00 O ATOM 421 CB THR A 28 9.215 -4.597 -1.614 1.00 0.00 C ATOM 422 OG1 THR A 28 7.859 -4.928 -1.850 1.00 0.00 O ATOM 423 CG2 THR A 28 9.542 -3.376 -2.447 1.00 0.00 C ATOM 0 H THR A 28 8.401 -6.921 -1.527 1.00 0.00 H new ATOM 0 HA THR A 28 10.500 -5.706 -2.929 1.00 0.00 H new ATOM 0 HB THR A 28 9.385 -4.357 -0.564 1.00 0.00 H new ATOM 0 HG1 THR A 28 7.294 -4.152 -1.654 1.00 0.00 H new ATOM 0 HG21 THR A 28 8.860 -2.566 -2.189 1.00 0.00 H new ATOM 0 HG22 THR A 28 10.567 -3.064 -2.249 1.00 0.00 H new ATOM 0 HG23 THR A 28 9.434 -3.617 -3.504 1.00 0.00 H new ATOM 431 N HIS A 29 11.135 -6.429 0.199 1.00 0.00 N ATOM 432 CA HIS A 29 12.191 -6.509 1.201 1.00 0.00 C ATOM 433 C HIS A 29 13.430 -7.191 0.628 1.00 0.00 C ATOM 434 O HIS A 29 14.554 -6.898 1.035 1.00 0.00 O ATOM 435 CB HIS A 29 11.697 -7.269 2.434 1.00 0.00 C ATOM 436 CG HIS A 29 12.613 -7.158 3.612 1.00 0.00 C ATOM 437 ND1 HIS A 29 13.771 -6.408 3.598 1.00 0.00 N ATOM 438 CD2 HIS A 29 12.536 -7.705 4.849 1.00 0.00 C ATOM 439 CE1 HIS A 29 14.367 -6.500 4.774 1.00 0.00 C ATOM 440 NE2 HIS A 29 13.638 -7.279 5.550 1.00 0.00 N ATOM 0 H HIS A 29 10.268 -6.899 0.462 1.00 0.00 H new ATOM 0 HA HIS A 29 12.460 -5.494 1.495 1.00 0.00 H new ATOM 0 HB2 HIS A 29 10.713 -6.892 2.713 1.00 0.00 H new ATOM 0 HB3 HIS A 29 11.575 -8.321 2.177 1.00 0.00 H new ATOM 0 HD1 HIS A 29 14.114 -5.867 2.804 1.00 0.00 H new ATOM 0 HD2 HIS A 29 11.755 -8.354 5.215 1.00 0.00 H new ATOM 0 HE1 HIS A 29 15.293 -6.019 5.052 1.00 0.00 H new ATOM 449 N ASP A 30 13.216 -8.100 -0.316 1.00 0.00 N ATOM 450 CA ASP A 30 14.313 -8.823 -0.944 1.00 0.00 C ATOM 451 C ASP A 30 14.937 -7.997 -2.065 1.00 0.00 C ATOM 452 O ASP A 30 16.147 -7.775 -2.087 1.00 0.00 O ATOM 453 CB ASP A 30 13.814 -10.160 -1.495 1.00 0.00 C ATOM 454 CG ASP A 30 14.650 -11.332 -1.022 1.00 0.00 C ATOM 455 OD1 ASP A 30 15.873 -11.326 -1.271 1.00 0.00 O ATOM 456 OD2 ASP A 30 14.080 -12.253 -0.400 1.00 0.00 O ATOM 0 H ASP A 30 12.291 -8.353 -0.663 1.00 0.00 H new ATOM 0 HA ASP A 30 15.076 -9.009 -0.189 1.00 0.00 H new ATOM 0 HB2 ASP A 30 12.778 -10.311 -1.191 1.00 0.00 H new ATOM 0 HB3 ASP A 30 13.825 -10.127 -2.584 1.00 0.00 H new ATOM 461 N VAL A 31 14.099 -7.550 -2.996 1.00 0.00 N ATOM 462 CA VAL A 31 14.557 -6.753 -4.124 1.00 0.00 C ATOM 463 C VAL A 31 15.371 -5.549 -3.663 1.00 0.00 C ATOM 464 O VAL A 31 16.422 -5.243 -4.229 1.00 0.00 O ATOM 465 CB VAL A 31 13.371 -6.260 -4.973 1.00 0.00 C ATOM 466 CG1 VAL A 31 13.865 -5.725 -6.301 1.00 0.00 C ATOM 467 CG2 VAL A 31 12.357 -7.376 -5.188 1.00 0.00 C ATOM 0 H VAL A 31 13.095 -7.729 -2.989 1.00 0.00 H new ATOM 0 HA VAL A 31 15.191 -7.400 -4.730 1.00 0.00 H new ATOM 0 HB VAL A 31 12.874 -5.453 -4.435 1.00 0.00 H new ATOM 0 HG11 VAL A 31 13.017 -5.379 -6.892 1.00 0.00 H new ATOM 0 HG12 VAL A 31 14.549 -4.894 -6.127 1.00 0.00 H new ATOM 0 HG13 VAL A 31 14.386 -6.516 -6.841 1.00 0.00 H new ATOM 0 HG21 VAL A 31 11.528 -7.004 -5.790 1.00 0.00 H new ATOM 0 HG22 VAL A 31 12.836 -8.208 -5.704 1.00 0.00 H new ATOM 0 HG23 VAL A 31 11.980 -7.716 -4.223 1.00 0.00 H new ATOM 477 N VAL A 32 14.881 -4.873 -2.634 1.00 0.00 N ATOM 478 CA VAL A 32 15.564 -3.702 -2.094 1.00 0.00 C ATOM 479 C VAL A 32 16.903 -4.089 -1.477 1.00 0.00 C ATOM 480 O VAL A 32 17.844 -3.294 -1.464 1.00 0.00 O ATOM 481 CB VAL A 32 14.704 -2.989 -1.030 1.00 0.00 C ATOM 482 CG1 VAL A 32 15.383 -1.711 -0.561 1.00 0.00 C ATOM 483 CG2 VAL A 32 13.317 -2.693 -1.577 1.00 0.00 C ATOM 0 H VAL A 32 14.013 -5.114 -2.155 1.00 0.00 H new ATOM 0 HA VAL A 32 15.733 -3.019 -2.927 1.00 0.00 H new ATOM 0 HB VAL A 32 14.598 -3.652 -0.171 1.00 0.00 H new ATOM 0 HG11 VAL A 32 14.761 -1.223 0.189 1.00 0.00 H new ATOM 0 HG12 VAL A 32 16.353 -1.953 -0.127 1.00 0.00 H new ATOM 0 HG13 VAL A 32 15.522 -1.041 -1.409 1.00 0.00 H new ATOM 0 HG21 VAL A 32 12.724 -2.190 -0.813 1.00 0.00 H new ATOM 0 HG22 VAL A 32 13.401 -2.050 -2.453 1.00 0.00 H new ATOM 0 HG23 VAL A 32 12.830 -3.627 -1.858 1.00 0.00 H new ATOM 493 N SER A 33 16.984 -5.315 -0.965 1.00 0.00 N ATOM 494 CA SER A 33 18.210 -5.806 -0.349 1.00 0.00 C ATOM 495 C SER A 33 19.302 -6.005 -1.394 1.00 0.00 C ATOM 496 O SER A 33 20.487 -5.845 -1.105 1.00 0.00 O ATOM 497 CB SER A 33 17.943 -7.122 0.386 1.00 0.00 C ATOM 498 OG SER A 33 18.792 -7.256 1.513 1.00 0.00 O ATOM 0 H SER A 33 16.215 -5.985 -0.965 1.00 0.00 H new ATOM 0 HA SER A 33 18.552 -5.060 0.368 1.00 0.00 H new ATOM 0 HB2 SER A 33 16.901 -7.160 0.705 1.00 0.00 H new ATOM 0 HB3 SER A 33 18.099 -7.960 -0.293 1.00 0.00 H new ATOM 0 HG SER A 33 18.602 -8.103 1.967 1.00 0.00 H new ATOM 504 N PHE A 34 18.893 -6.353 -2.610 1.00 0.00 N ATOM 505 CA PHE A 34 19.838 -6.574 -3.699 1.00 0.00 C ATOM 506 C PHE A 34 20.479 -5.261 -4.136 1.00 0.00 C ATOM 507 O PHE A 34 21.650 -5.227 -4.517 1.00 0.00 O ATOM 508 CB PHE A 34 19.131 -7.230 -4.888 1.00 0.00 C ATOM 509 CG PHE A 34 19.073 -8.729 -4.797 1.00 0.00 C ATOM 510 CD1 PHE A 34 18.430 -9.347 -3.735 1.00 0.00 C ATOM 511 CD2 PHE A 34 19.657 -9.519 -5.772 1.00 0.00 C ATOM 512 CE1 PHE A 34 18.373 -10.725 -3.649 1.00 0.00 C ATOM 513 CE2 PHE A 34 19.606 -10.897 -5.692 1.00 0.00 C ATOM 514 CZ PHE A 34 18.962 -11.502 -4.629 1.00 0.00 C ATOM 0 H PHE A 34 17.915 -6.488 -2.866 1.00 0.00 H new ATOM 0 HA PHE A 34 20.623 -7.239 -3.339 1.00 0.00 H new ATOM 0 HB2 PHE A 34 18.116 -6.838 -4.959 1.00 0.00 H new ATOM 0 HB3 PHE A 34 19.646 -6.949 -5.807 1.00 0.00 H new ATOM 0 HD1 PHE A 34 17.969 -8.745 -2.967 1.00 0.00 H new ATOM 0 HD2 PHE A 34 20.159 -9.052 -6.606 1.00 0.00 H new ATOM 0 HE1 PHE A 34 17.869 -11.194 -2.817 1.00 0.00 H new ATOM 0 HE2 PHE A 34 20.069 -11.501 -6.459 1.00 0.00 H new ATOM 0 HZ PHE A 34 18.919 -12.579 -4.564 1.00 0.00 H new ATOM 524 N PHE A 35 19.705 -4.182 -4.081 1.00 0.00 N ATOM 525 CA PHE A 35 20.198 -2.867 -4.470 1.00 0.00 C ATOM 526 C PHE A 35 20.864 -2.165 -3.291 1.00 0.00 C ATOM 527 O PHE A 35 21.918 -1.546 -3.440 1.00 0.00 O ATOM 528 CB PHE A 35 19.052 -2.009 -5.009 1.00 0.00 C ATOM 529 CG PHE A 35 19.500 -0.940 -5.966 1.00 0.00 C ATOM 530 CD1 PHE A 35 20.205 0.163 -5.512 1.00 0.00 C ATOM 531 CD2 PHE A 35 19.213 -1.040 -7.319 1.00 0.00 C ATOM 532 CE1 PHE A 35 20.619 1.147 -6.391 1.00 0.00 C ATOM 533 CE2 PHE A 35 19.623 -0.058 -8.200 1.00 0.00 C ATOM 534 CZ PHE A 35 20.327 1.035 -7.737 1.00 0.00 C ATOM 0 H PHE A 35 18.733 -4.193 -3.771 1.00 0.00 H new ATOM 0 HA PHE A 35 20.941 -3.003 -5.255 1.00 0.00 H new ATOM 0 HB2 PHE A 35 18.330 -2.654 -5.510 1.00 0.00 H new ATOM 0 HB3 PHE A 35 18.534 -1.542 -4.172 1.00 0.00 H new ATOM 0 HD1 PHE A 35 20.434 0.255 -4.461 1.00 0.00 H new ATOM 0 HD2 PHE A 35 18.664 -1.894 -7.688 1.00 0.00 H new ATOM 0 HE1 PHE A 35 21.170 2.002 -6.026 1.00 0.00 H new ATOM 0 HE2 PHE A 35 19.393 -0.146 -9.251 1.00 0.00 H new ATOM 0 HZ PHE A 35 20.649 1.802 -8.426 1.00 0.00 H new ATOM 544 N ARG A 36 20.242 -2.266 -2.121 1.00 0.00 N ATOM 545 CA ARG A 36 20.776 -1.642 -0.917 1.00 0.00 C ATOM 546 C ARG A 36 20.872 -0.126 -1.086 1.00 0.00 C ATOM 547 O ARG A 36 21.966 0.432 -1.163 1.00 0.00 O ATOM 548 CB ARG A 36 22.152 -2.220 -0.584 1.00 0.00 C ATOM 549 CG ARG A 36 22.780 -1.619 0.665 1.00 0.00 C ATOM 550 CD ARG A 36 23.362 -2.692 1.575 1.00 0.00 C ATOM 551 NE ARG A 36 22.643 -2.782 2.843 1.00 0.00 N ATOM 552 CZ ARG A 36 22.753 -3.807 3.686 1.00 0.00 C ATOM 553 NH1 ARG A 36 23.554 -4.826 3.402 1.00 0.00 N ATOM 554 NH2 ARG A 36 22.065 -3.810 4.819 1.00 0.00 N ATOM 0 H ARG A 36 19.368 -2.774 -1.982 1.00 0.00 H new ATOM 0 HA ARG A 36 20.094 -1.855 -0.094 1.00 0.00 H new ATOM 0 HB2 ARG A 36 22.062 -3.298 -0.452 1.00 0.00 H new ATOM 0 HB3 ARG A 36 22.819 -2.057 -1.430 1.00 0.00 H new ATOM 0 HG2 ARG A 36 23.566 -0.921 0.377 1.00 0.00 H new ATOM 0 HG3 ARG A 36 22.029 -1.047 1.211 1.00 0.00 H new ATOM 0 HD2 ARG A 36 23.325 -3.656 1.068 1.00 0.00 H new ATOM 0 HD3 ARG A 36 24.412 -2.473 1.768 1.00 0.00 H new ATOM 0 HE ARG A 36 22.020 -2.015 3.098 1.00 0.00 H new ATOM 0 HH11 ARG A 36 24.090 -4.827 2.534 1.00 0.00 H new ATOM 0 HH12 ARG A 36 23.634 -5.608 4.052 1.00 0.00 H new ATOM 0 HH21 ARG A 36 21.451 -3.027 5.045 1.00 0.00 H new ATOM 0 HH22 ARG A 36 22.149 -4.595 5.465 1.00 0.00 H new ATOM 568 N PRO A 37 19.718 0.563 -1.145 1.00 0.00 N ATOM 569 CA PRO A 37 19.677 2.020 -1.306 1.00 0.00 C ATOM 570 C PRO A 37 20.118 2.754 -0.044 1.00 0.00 C ATOM 571 O PRO A 37 20.661 2.151 0.881 1.00 0.00 O ATOM 572 CB PRO A 37 18.202 2.300 -1.602 1.00 0.00 C ATOM 573 CG PRO A 37 17.469 1.178 -0.952 1.00 0.00 C ATOM 574 CD PRO A 37 18.367 -0.024 -1.061 1.00 0.00 C ATOM 0 HA PRO A 37 20.355 2.365 -2.086 1.00 0.00 H new ATOM 0 HB2 PRO A 37 17.892 3.263 -1.197 1.00 0.00 H new ATOM 0 HB3 PRO A 37 18.012 2.329 -2.675 1.00 0.00 H new ATOM 0 HG2 PRO A 37 17.250 1.408 0.091 1.00 0.00 H new ATOM 0 HG3 PRO A 37 16.514 0.998 -1.446 1.00 0.00 H new ATOM 0 HD2 PRO A 37 18.267 -0.680 -0.196 1.00 0.00 H new ATOM 0 HD3 PRO A 37 18.133 -0.621 -1.942 1.00 0.00 H new ATOM 582 N LYS A 38 19.878 4.061 -0.012 1.00 0.00 N ATOM 583 CA LYS A 38 20.251 4.880 1.137 1.00 0.00 C ATOM 584 C LYS A 38 19.633 6.270 1.036 1.00 0.00 C ATOM 585 O LYS A 38 18.925 6.714 1.941 1.00 0.00 O ATOM 586 CB LYS A 38 21.772 4.990 1.239 1.00 0.00 C ATOM 587 CG LYS A 38 22.285 5.023 2.670 1.00 0.00 C ATOM 588 CD LYS A 38 22.107 6.397 3.294 1.00 0.00 C ATOM 589 CE LYS A 38 21.761 6.299 4.771 1.00 0.00 C ATOM 590 NZ LYS A 38 22.971 6.105 5.613 1.00 0.00 N ATOM 0 H LYS A 38 19.427 4.576 -0.768 1.00 0.00 H new ATOM 0 HA LYS A 38 19.869 4.397 2.036 1.00 0.00 H new ATOM 0 HB2 LYS A 38 22.225 4.146 0.719 1.00 0.00 H new ATOM 0 HB3 LYS A 38 22.098 5.894 0.724 1.00 0.00 H new ATOM 0 HG2 LYS A 38 21.754 4.280 3.265 1.00 0.00 H new ATOM 0 HG3 LYS A 38 23.340 4.749 2.686 1.00 0.00 H new ATOM 0 HD2 LYS A 38 23.023 6.974 3.172 1.00 0.00 H new ATOM 0 HD3 LYS A 38 21.318 6.936 2.770 1.00 0.00 H new ATOM 0 HE2 LYS A 38 21.243 7.206 5.083 1.00 0.00 H new ATOM 0 HE3 LYS A 38 21.073 5.469 4.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 22.692 6.043 6.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 23.452 5.226 5.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 23.617 6.910 5.483 1.00 0.00 H new ATOM 604 N LYS A 39 19.906 6.953 -0.070 1.00 0.00 N ATOM 605 CA LYS A 39 19.377 8.294 -0.289 1.00 0.00 C ATOM 606 C LYS A 39 18.889 8.457 -1.724 1.00 0.00 C ATOM 607 O LYS A 39 19.677 8.714 -2.635 1.00 0.00 O ATOM 608 CB LYS A 39 20.447 9.345 0.019 1.00 0.00 C ATOM 609 CG LYS A 39 19.942 10.774 -0.079 1.00 0.00 C ATOM 610 CD LYS A 39 21.017 11.710 -0.609 1.00 0.00 C ATOM 611 CE LYS A 39 20.836 11.981 -2.094 1.00 0.00 C ATOM 612 NZ LYS A 39 22.083 12.501 -2.719 1.00 0.00 N ATOM 0 H LYS A 39 20.490 6.601 -0.828 1.00 0.00 H new ATOM 0 HA LYS A 39 18.532 8.438 0.384 1.00 0.00 H new ATOM 0 HB2 LYS A 39 20.834 9.173 1.023 1.00 0.00 H new ATOM 0 HB3 LYS A 39 21.281 9.215 -0.671 1.00 0.00 H new ATOM 0 HG2 LYS A 39 19.072 10.809 -0.735 1.00 0.00 H new ATOM 0 HG3 LYS A 39 19.615 11.114 0.904 1.00 0.00 H new ATOM 0 HD2 LYS A 39 20.985 12.651 -0.060 1.00 0.00 H new ATOM 0 HD3 LYS A 39 22.000 11.273 -0.435 1.00 0.00 H new ATOM 0 HE2 LYS A 39 20.534 11.062 -2.597 1.00 0.00 H new ATOM 0 HE3 LYS A 39 20.031 12.702 -2.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 21.918 12.673 -3.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 22.358 13.391 -2.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 22.845 11.803 -2.606 1.00 0.00 H new ATOM 626 N LYS A 40 17.583 8.305 -1.921 1.00 0.00 N ATOM 627 CA LYS A 40 16.989 8.435 -3.247 1.00 0.00 C ATOM 628 C LYS A 40 15.490 8.691 -3.152 1.00 0.00 C ATOM 629 O LYS A 40 14.950 9.548 -3.847 1.00 0.00 O ATOM 630 CB LYS A 40 17.251 7.172 -4.072 1.00 0.00 C ATOM 631 CG LYS A 40 17.285 7.421 -5.570 1.00 0.00 C ATOM 632 CD LYS A 40 15.971 7.032 -6.229 1.00 0.00 C ATOM 633 CE LYS A 40 15.708 7.859 -7.477 1.00 0.00 C ATOM 634 NZ LYS A 40 14.263 8.195 -7.627 1.00 0.00 N ATOM 0 H LYS A 40 16.916 8.092 -1.179 1.00 0.00 H new ATOM 0 HA LYS A 40 17.453 9.288 -3.742 1.00 0.00 H new ATOM 0 HB2 LYS A 40 18.201 6.737 -3.763 1.00 0.00 H new ATOM 0 HB3 LYS A 40 16.477 6.437 -3.852 1.00 0.00 H new ATOM 0 HG2 LYS A 40 17.491 8.474 -5.760 1.00 0.00 H new ATOM 0 HG3 LYS A 40 18.100 6.851 -6.016 1.00 0.00 H new ATOM 0 HD2 LYS A 40 15.993 5.974 -6.490 1.00 0.00 H new ATOM 0 HD3 LYS A 40 15.153 7.169 -5.521 1.00 0.00 H new ATOM 0 HE2 LYS A 40 16.292 8.778 -7.433 1.00 0.00 H new ATOM 0 HE3 LYS A 40 16.046 7.309 -8.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 14.126 8.759 -8.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 13.708 7.318 -7.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 13.946 8.742 -6.801 1.00 0.00 H new ATOM 648 N LYS A 41 14.825 7.938 -2.285 1.00 0.00 N ATOM 649 CA LYS A 41 13.386 8.078 -2.094 1.00 0.00 C ATOM 650 C LYS A 41 13.031 8.111 -0.612 1.00 0.00 C ATOM 651 O LYS A 41 12.237 8.943 -0.170 1.00 0.00 O ATOM 652 CB LYS A 41 12.645 6.932 -2.786 1.00 0.00 C ATOM 653 CG LYS A 41 12.138 7.287 -4.174 1.00 0.00 C ATOM 654 CD LYS A 41 10.705 7.794 -4.134 1.00 0.00 C ATOM 655 CE LYS A 41 10.563 9.124 -4.860 1.00 0.00 C ATOM 656 NZ LYS A 41 9.317 9.838 -4.469 1.00 0.00 N ATOM 0 H LYS A 41 15.260 7.223 -1.702 1.00 0.00 H new ATOM 0 HA LYS A 41 13.077 9.023 -2.541 1.00 0.00 H new ATOM 0 HB2 LYS A 41 13.311 6.072 -2.860 1.00 0.00 H new ATOM 0 HB3 LYS A 41 11.801 6.629 -2.166 1.00 0.00 H new ATOM 0 HG2 LYS A 41 12.782 8.049 -4.613 1.00 0.00 H new ATOM 0 HG3 LYS A 41 12.196 6.410 -4.819 1.00 0.00 H new ATOM 0 HD2 LYS A 41 10.044 7.057 -4.590 1.00 0.00 H new ATOM 0 HD3 LYS A 41 10.387 7.908 -3.098 1.00 0.00 H new ATOM 0 HE2 LYS A 41 11.426 9.752 -4.640 1.00 0.00 H new ATOM 0 HE3 LYS A 41 10.561 8.952 -5.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 9.257 10.739 -4.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 8.492 9.250 -4.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 9.331 10.025 -3.446 1.00 0.00 H new ATOM 670 N HIS A 42 13.623 7.199 0.155 1.00 0.00 N ATOM 671 CA HIS A 42 13.368 7.121 1.590 1.00 0.00 C ATOM 672 C HIS A 42 11.913 6.755 1.864 1.00 0.00 C ATOM 673 O HIS A 42 11.045 7.129 1.047 1.00 0.00 O ATOM 674 CB HIS A 42 13.709 8.454 2.265 1.00 0.00 C ATOM 675 CG HIS A 42 15.016 8.438 2.995 1.00 0.00 C ATOM 676 ND1 HIS A 42 15.710 9.585 3.321 1.00 0.00 N ATOM 677 CD2 HIS A 42 15.758 7.406 3.461 1.00 0.00 C ATOM 678 CE1 HIS A 42 16.821 9.257 3.957 1.00 0.00 C ATOM 679 NE2 HIS A 42 16.873 7.943 4.056 1.00 0.00 N ATOM 680 OXT HIS A 42 11.652 6.096 2.893 1.00 0.00 O ATOM 0 H HIS A 42 14.283 6.504 -0.194 1.00 0.00 H new ATOM 0 HA HIS A 42 14.005 6.340 2.005 1.00 0.00 H new ATOM 0 HB2 HIS A 42 13.734 9.239 1.509 1.00 0.00 H new ATOM 0 HB3 HIS A 42 12.914 8.711 2.965 1.00 0.00 H new ATOM 0 HD2 HIS A 42 15.518 6.356 3.380 1.00 0.00 H new ATOM 0 HE1 HIS A 42 17.561 9.948 4.332 1.00 0.00 H new ATOM 0 HE2 HIS A 42 17.620 7.412 4.502 1.00 0.00 H new TER 689 HIS A 42