USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=6 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= -0.17 K(o=-0.17,f=-0.77) USER MOD Single : A 13 LYS NZ :NH3+ 148:sc= -0.363 (180deg=-1.54!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0.0134 X(o=0.013,f=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0383 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HD1:sc= -0.212 X(o=-0.21,f=-0.4) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.105) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ -140:sc= 0 (180deg=-0.13) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HD1:sc= -0.294 X(o=-0.29,f=-0.57) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -32.763 7.604 4.752 1.00 0.00 N ATOM 2 CA GLY A 1 -31.655 7.237 3.829 1.00 0.00 C ATOM 3 C GLY A 1 -31.435 5.740 3.755 1.00 0.00 C ATOM 4 O GLY A 1 -31.371 5.064 4.779 1.00 0.00 O ATOM 0 H1 GLY A 1 -32.874 8.638 4.768 1.00 0.00 H new ATOM 0 H2 GLY A 1 -33.647 7.166 4.424 1.00 0.00 H new ATOM 0 H3 GLY A 1 -32.543 7.265 5.710 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -31.875 7.619 2.832 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -30.736 7.720 4.159 1.00 0.00 H new ATOM 10 N LYS A 2 -31.319 5.222 2.536 1.00 0.00 N ATOM 11 CA LYS A 2 -31.106 3.793 2.331 1.00 0.00 C ATOM 12 C LYS A 2 -29.671 3.514 1.893 1.00 0.00 C ATOM 13 O LYS A 2 -29.319 3.714 0.730 1.00 0.00 O ATOM 14 CB LYS A 2 -32.084 3.257 1.287 1.00 0.00 C ATOM 15 CG LYS A 2 -32.193 4.133 0.048 1.00 0.00 C ATOM 16 CD LYS A 2 -32.213 3.303 -1.226 1.00 0.00 C ATOM 17 CE LYS A 2 -32.047 4.171 -2.464 1.00 0.00 C ATOM 18 NZ LYS A 2 -33.048 3.838 -3.513 1.00 0.00 N ATOM 0 H LYS A 2 -31.369 5.769 1.677 1.00 0.00 H new ATOM 0 HA LYS A 2 -31.282 3.284 3.279 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -31.771 2.257 0.988 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -33.070 3.160 1.741 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -33.101 4.734 0.105 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -31.353 4.827 0.017 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -31.414 2.562 -1.191 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -33.153 2.755 -1.289 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -32.146 5.221 -2.187 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -31.042 4.041 -2.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -32.901 4.451 -4.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -32.937 2.843 -3.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -34.007 3.986 -3.138 1.00 0.00 H new ATOM 32 N ILE A 3 -28.851 3.051 2.830 1.00 0.00 N ATOM 33 CA ILE A 3 -27.462 2.743 2.549 1.00 0.00 C ATOM 34 C ILE A 3 -27.343 1.589 1.554 1.00 0.00 C ATOM 35 O ILE A 3 -27.652 0.445 1.884 1.00 0.00 O ATOM 36 CB ILE A 3 -26.714 2.375 3.841 1.00 0.00 C ATOM 37 CG1 ILE A 3 -26.921 3.455 4.907 1.00 0.00 C ATOM 38 CG2 ILE A 3 -25.240 2.185 3.557 1.00 0.00 C ATOM 39 CD1 ILE A 3 -26.239 3.144 6.222 1.00 0.00 C ATOM 0 H ILE A 3 -29.131 2.881 3.796 1.00 0.00 H new ATOM 0 HA ILE A 3 -27.013 3.635 2.112 1.00 0.00 H new ATOM 0 HB ILE A 3 -27.118 1.437 4.221 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -26.545 4.405 4.528 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -27.989 3.582 5.082 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -24.722 1.925 4.480 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -25.110 1.384 2.830 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -24.825 3.110 3.156 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -26.428 3.951 6.930 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -26.632 2.210 6.624 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -25.165 3.047 6.061 1.00 0.00 H new ATOM 51 N PRO A 4 -26.892 1.871 0.317 1.00 0.00 N ATOM 52 CA PRO A 4 -26.738 0.842 -0.716 1.00 0.00 C ATOM 53 C PRO A 4 -25.629 -0.149 -0.384 1.00 0.00 C ATOM 54 O PRO A 4 -24.595 0.225 0.168 1.00 0.00 O ATOM 55 CB PRO A 4 -26.383 1.641 -1.973 1.00 0.00 C ATOM 56 CG PRO A 4 -25.788 2.906 -1.461 1.00 0.00 C ATOM 57 CD PRO A 4 -26.497 3.206 -0.171 1.00 0.00 C ATOM 0 HA PRO A 4 -27.639 0.238 -0.823 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -25.678 1.098 -2.602 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -27.267 1.836 -2.581 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -24.716 2.795 -1.300 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -25.921 3.717 -2.177 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -25.845 3.717 0.537 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -27.363 3.849 -0.328 1.00 0.00 H new ATOM 65 N VAL A 5 -25.850 -1.415 -0.722 1.00 0.00 N ATOM 66 CA VAL A 5 -24.875 -2.461 -0.461 1.00 0.00 C ATOM 67 C VAL A 5 -23.531 -2.140 -1.106 1.00 0.00 C ATOM 68 O VAL A 5 -22.478 -2.505 -0.585 1.00 0.00 O ATOM 69 CB VAL A 5 -25.371 -3.822 -0.980 1.00 0.00 C ATOM 70 CG1 VAL A 5 -24.521 -4.941 -0.417 1.00 0.00 C ATOM 71 CG2 VAL A 5 -26.837 -4.035 -0.631 1.00 0.00 C ATOM 0 H VAL A 5 -26.702 -1.740 -1.180 1.00 0.00 H new ATOM 0 HA VAL A 5 -24.746 -2.513 0.620 1.00 0.00 H new ATOM 0 HB VAL A 5 -25.279 -3.828 -2.066 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -24.884 -5.898 -0.793 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -23.485 -4.800 -0.723 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -24.582 -4.932 0.671 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -27.164 -5.004 -1.009 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -26.961 -4.007 0.452 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -27.437 -3.247 -1.086 1.00 0.00 H new ATOM 81 N LYS A 6 -23.574 -1.454 -2.244 1.00 0.00 N ATOM 82 CA LYS A 6 -22.358 -1.084 -2.957 1.00 0.00 C ATOM 83 C LYS A 6 -21.473 -0.192 -2.091 1.00 0.00 C ATOM 84 O LYS A 6 -20.247 -0.286 -2.138 1.00 0.00 O ATOM 85 CB LYS A 6 -22.705 -0.369 -4.265 1.00 0.00 C ATOM 86 CG LYS A 6 -22.042 -0.985 -5.488 1.00 0.00 C ATOM 87 CD LYS A 6 -22.921 -2.050 -6.122 1.00 0.00 C ATOM 88 CE LYS A 6 -22.539 -2.297 -7.571 1.00 0.00 C ATOM 89 NZ LYS A 6 -22.721 -3.724 -7.958 1.00 0.00 N ATOM 0 H LYS A 6 -24.437 -1.144 -2.691 1.00 0.00 H new ATOM 0 HA LYS A 6 -21.808 -1.996 -3.188 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -23.786 -0.383 -4.402 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -22.407 0.677 -4.188 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -21.829 -0.205 -6.219 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -21.086 -1.424 -5.202 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -22.833 -2.979 -5.558 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -23.965 -1.741 -6.067 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -23.146 -1.665 -8.219 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -21.500 -2.008 -7.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -22.450 -3.851 -8.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -22.123 -4.326 -7.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -23.718 -3.993 -7.834 1.00 0.00 H new ATOM 103 N ALA A 7 -22.103 0.668 -1.300 1.00 0.00 N ATOM 104 CA ALA A 7 -21.372 1.570 -0.420 1.00 0.00 C ATOM 105 C ALA A 7 -20.512 0.790 0.565 1.00 0.00 C ATOM 106 O ALA A 7 -19.311 1.033 0.685 1.00 0.00 O ATOM 107 CB ALA A 7 -22.339 2.479 0.326 1.00 0.00 C ATOM 0 H ALA A 7 -23.118 0.759 -1.250 1.00 0.00 H new ATOM 0 HA ALA A 7 -20.714 2.185 -1.033 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -21.779 3.148 0.980 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -22.911 3.068 -0.391 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -23.020 1.873 0.924 1.00 0.00 H new ATOM 113 N ILE A 8 -21.133 -0.153 1.264 1.00 0.00 N ATOM 114 CA ILE A 8 -20.426 -0.977 2.235 1.00 0.00 C ATOM 115 C ILE A 8 -19.344 -1.807 1.560 1.00 0.00 C ATOM 116 O ILE A 8 -18.218 -1.900 2.052 1.00 0.00 O ATOM 117 CB ILE A 8 -21.390 -1.921 2.976 1.00 0.00 C ATOM 118 CG1 ILE A 8 -22.645 -1.164 3.423 1.00 0.00 C ATOM 119 CG2 ILE A 8 -20.695 -2.560 4.168 1.00 0.00 C ATOM 120 CD1 ILE A 8 -23.934 -1.808 2.960 1.00 0.00 C ATOM 0 H ILE A 8 -22.127 -0.366 1.176 1.00 0.00 H new ATOM 0 HA ILE A 8 -19.968 -0.298 2.955 1.00 0.00 H new ATOM 0 HB ILE A 8 -21.694 -2.713 2.291 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -22.652 -1.097 4.511 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -22.600 -0.144 3.041 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -21.390 -3.225 4.681 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -19.834 -3.132 3.823 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -20.362 -1.782 4.855 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -24.781 -1.220 3.312 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -23.949 -1.850 1.871 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -24.001 -2.818 3.363 1.00 0.00 H new ATOM 132 N LYS A 9 -19.694 -2.408 0.430 1.00 0.00 N ATOM 133 CA LYS A 9 -18.758 -3.234 -0.322 1.00 0.00 C ATOM 134 C LYS A 9 -17.521 -2.433 -0.722 1.00 0.00 C ATOM 135 O LYS A 9 -16.415 -2.969 -0.782 1.00 0.00 O ATOM 136 CB LYS A 9 -19.435 -3.803 -1.570 1.00 0.00 C ATOM 137 CG LYS A 9 -18.583 -4.816 -2.317 1.00 0.00 C ATOM 138 CD LYS A 9 -19.163 -5.128 -3.687 1.00 0.00 C ATOM 139 CE LYS A 9 -20.116 -6.310 -3.634 1.00 0.00 C ATOM 140 NZ LYS A 9 -19.391 -7.610 -3.655 1.00 0.00 N ATOM 0 H LYS A 9 -20.622 -2.339 0.013 1.00 0.00 H new ATOM 0 HA LYS A 9 -18.444 -4.057 0.320 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -20.374 -4.274 -1.281 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -19.684 -2.983 -2.244 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -17.570 -4.429 -2.429 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -18.511 -5.734 -1.733 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -19.689 -4.253 -4.068 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -18.354 -5.343 -4.385 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -20.722 -6.247 -2.730 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -20.801 -6.263 -4.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -20.077 -8.391 -3.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -18.832 -7.682 -4.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -18.756 -7.667 -2.833 1.00 0.00 H new ATOM 154 N GLN A 10 -17.717 -1.147 -0.990 1.00 0.00 N ATOM 155 CA GLN A 10 -16.619 -0.272 -1.381 1.00 0.00 C ATOM 156 C GLN A 10 -15.582 -0.178 -0.266 1.00 0.00 C ATOM 157 O GLN A 10 -14.383 -0.085 -0.527 1.00 0.00 O ATOM 158 CB GLN A 10 -17.146 1.122 -1.731 1.00 0.00 C ATOM 159 CG GLN A 10 -17.062 1.448 -3.214 1.00 0.00 C ATOM 160 CD GLN A 10 -18.009 0.610 -4.050 1.00 0.00 C ATOM 161 OE1 GLN A 10 -19.170 0.972 -4.241 1.00 0.00 O ATOM 162 NE2 GLN A 10 -17.517 -0.516 -4.552 1.00 0.00 N ATOM 0 H GLN A 10 -18.626 -0.687 -0.944 1.00 0.00 H new ATOM 0 HA GLN A 10 -16.141 -0.698 -2.263 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -18.184 1.201 -1.408 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -16.580 1.867 -1.171 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -17.289 2.504 -3.363 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -16.041 1.289 -3.560 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -16.548 -0.776 -4.367 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -18.108 -1.121 -5.122 1.00 0.00 H new ATOM 171 N ALA A 11 -16.053 -0.204 0.976 1.00 0.00 N ATOM 172 CA ALA A 11 -15.167 -0.123 2.130 1.00 0.00 C ATOM 173 C ALA A 11 -14.337 -1.393 2.268 1.00 0.00 C ATOM 174 O ALA A 11 -13.170 -1.346 2.655 1.00 0.00 O ATOM 175 CB ALA A 11 -15.971 0.126 3.397 1.00 0.00 C ATOM 0 H ALA A 11 -17.043 -0.281 1.209 1.00 0.00 H new ATOM 0 HA ALA A 11 -14.485 0.713 1.978 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -15.296 0.184 4.251 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -16.518 1.064 3.302 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -16.676 -0.692 3.547 1.00 0.00 H new ATOM 181 N GLY A 12 -14.947 -2.527 1.942 1.00 0.00 N ATOM 182 CA GLY A 12 -14.249 -3.795 2.030 1.00 0.00 C ATOM 183 C GLY A 12 -13.159 -3.925 0.985 1.00 0.00 C ATOM 184 O GLY A 12 -12.160 -4.610 1.202 1.00 0.00 O ATOM 0 H GLY A 12 -15.912 -2.590 1.618 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -13.811 -3.898 3.023 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -14.963 -4.610 1.910 1.00 0.00 H new ATOM 188 N LYS A 13 -13.352 -3.260 -0.149 1.00 0.00 N ATOM 189 CA LYS A 13 -12.379 -3.297 -1.233 1.00 0.00 C ATOM 190 C LYS A 13 -11.132 -2.498 -0.868 1.00 0.00 C ATOM 191 O LYS A 13 -10.009 -2.907 -1.160 1.00 0.00 O ATOM 192 CB LYS A 13 -12.999 -2.746 -2.520 1.00 0.00 C ATOM 193 CG LYS A 13 -13.110 -3.779 -3.632 1.00 0.00 C ATOM 194 CD LYS A 13 -14.459 -4.479 -3.608 1.00 0.00 C ATOM 195 CE LYS A 13 -14.323 -5.959 -3.923 1.00 0.00 C ATOM 196 NZ LYS A 13 -13.299 -6.619 -3.069 1.00 0.00 N ATOM 0 H LYS A 13 -14.175 -2.688 -0.341 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.088 -4.335 -1.396 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -13.992 -2.356 -2.297 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -12.399 -1.907 -2.873 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.968 -3.293 -4.597 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -12.314 -4.516 -3.526 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -14.917 -4.355 -2.627 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -15.126 -4.011 -4.332 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -15.286 -6.450 -3.780 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -14.055 -6.083 -4.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -13.576 -7.606 -2.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -12.378 -6.598 -3.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -13.226 -6.115 -2.162 1.00 0.00 H new ATOM 210 N VAL A 14 -11.341 -1.350 -0.226 1.00 0.00 N ATOM 211 CA VAL A 14 -10.243 -0.489 0.181 1.00 0.00 C ATOM 212 C VAL A 14 -9.271 -1.230 1.092 1.00 0.00 C ATOM 213 O VAL A 14 -8.072 -0.952 1.094 1.00 0.00 O ATOM 214 CB VAL A 14 -10.761 0.763 0.915 1.00 0.00 C ATOM 215 CG1 VAL A 14 -9.664 1.802 1.015 1.00 0.00 C ATOM 216 CG2 VAL A 14 -11.984 1.336 0.213 1.00 0.00 C ATOM 0 H VAL A 14 -12.266 -0.998 0.022 1.00 0.00 H new ATOM 0 HA VAL A 14 -9.723 -0.185 -0.728 1.00 0.00 H new ATOM 0 HB VAL A 14 -11.058 0.474 1.923 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -10.042 2.682 1.536 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -8.820 1.388 1.568 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -9.338 2.085 0.014 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -12.331 2.219 0.750 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -11.721 1.612 -0.808 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -12.777 0.588 0.194 1.00 0.00 H new ATOM 226 N ILE A 15 -9.796 -2.179 1.860 1.00 0.00 N ATOM 227 CA ILE A 15 -8.972 -2.964 2.773 1.00 0.00 C ATOM 228 C ILE A 15 -7.971 -3.821 2.005 1.00 0.00 C ATOM 229 O ILE A 15 -6.852 -4.048 2.463 1.00 0.00 O ATOM 230 CB ILE A 15 -9.834 -3.875 3.670 1.00 0.00 C ATOM 231 CG1 ILE A 15 -10.930 -3.062 4.359 1.00 0.00 C ATOM 232 CG2 ILE A 15 -8.965 -4.584 4.699 1.00 0.00 C ATOM 233 CD1 ILE A 15 -11.877 -3.906 5.188 1.00 0.00 C ATOM 0 H ILE A 15 -10.786 -2.423 1.869 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.434 -2.256 3.403 1.00 0.00 H new ATOM 0 HB ILE A 15 -10.309 -4.630 3.043 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -10.467 -2.313 5.001 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -11.502 -2.524 3.603 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -9.589 -5.223 5.324 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.219 -5.193 4.188 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -8.463 -3.844 5.323 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -12.629 -3.264 5.648 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -12.368 -4.638 4.547 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -11.316 -4.424 5.966 1.00 0.00 H new ATOM 245 N GLY A 16 -8.383 -4.290 0.832 1.00 0.00 N ATOM 246 CA GLY A 16 -7.510 -5.113 0.018 1.00 0.00 C ATOM 247 C GLY A 16 -6.425 -4.304 -0.665 1.00 0.00 C ATOM 248 O GLY A 16 -5.321 -4.798 -0.892 1.00 0.00 O ATOM 0 H GLY A 16 -9.305 -4.115 0.432 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.050 -5.878 0.643 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -8.102 -5.631 -0.736 1.00 0.00 H new ATOM 252 N LYS A 17 -6.740 -3.054 -0.995 1.00 0.00 N ATOM 253 CA LYS A 17 -5.785 -2.174 -1.653 1.00 0.00 C ATOM 254 C LYS A 17 -4.530 -2.007 -0.807 1.00 0.00 C ATOM 255 O LYS A 17 -3.413 -1.991 -1.326 1.00 0.00 O ATOM 256 CB LYS A 17 -6.418 -0.808 -1.927 1.00 0.00 C ATOM 257 CG LYS A 17 -5.820 -0.089 -3.126 1.00 0.00 C ATOM 258 CD LYS A 17 -6.138 -0.814 -4.424 1.00 0.00 C ATOM 259 CE LYS A 17 -7.304 -0.166 -5.152 1.00 0.00 C ATOM 260 NZ LYS A 17 -7.422 -0.651 -6.555 1.00 0.00 N ATOM 0 H LYS A 17 -7.650 -2.630 -0.816 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.504 -2.630 -2.602 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.488 -0.939 -2.089 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.304 -0.180 -1.043 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.207 0.929 -3.172 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.739 -0.014 -3.005 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.259 -0.812 -5.068 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.374 -1.857 -4.211 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.229 -0.377 -4.616 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.176 0.916 -5.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.229 -0.185 -7.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.549 -0.427 -7.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.570 -1.680 -6.555 1.00 0.00 H new ATOM 274 N GLY A 18 -4.722 -1.891 0.501 1.00 0.00 N ATOM 275 CA GLY A 18 -3.598 -1.735 1.403 1.00 0.00 C ATOM 276 C GLY A 18 -2.766 -2.997 1.502 1.00 0.00 C ATOM 277 O GLY A 18 -1.540 -2.936 1.596 1.00 0.00 O ATOM 0 H GLY A 18 -5.636 -1.902 0.953 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.970 -0.913 1.059 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.964 -1.464 2.393 1.00 0.00 H new ATOM 281 N LEU A 19 -3.437 -4.145 1.474 1.00 0.00 N ATOM 282 CA LEU A 19 -2.752 -5.430 1.555 1.00 0.00 C ATOM 283 C LEU A 19 -1.962 -5.699 0.280 1.00 0.00 C ATOM 284 O LEU A 19 -0.922 -6.356 0.309 1.00 0.00 O ATOM 285 CB LEU A 19 -3.762 -6.555 1.799 1.00 0.00 C ATOM 286 CG LEU A 19 -3.751 -7.140 3.211 1.00 0.00 C ATOM 287 CD1 LEU A 19 -5.030 -7.918 3.476 1.00 0.00 C ATOM 288 CD2 LEU A 19 -2.532 -8.030 3.407 1.00 0.00 C ATOM 0 H LEU A 19 -4.452 -4.211 1.396 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.055 -5.396 2.392 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.762 -6.177 1.587 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.567 -7.358 1.088 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.696 -6.319 3.925 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -5.004 -8.327 4.486 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.888 -7.253 3.376 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.116 -8.732 2.757 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.539 -8.439 4.417 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.558 -8.846 2.685 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.625 -7.443 3.259 1.00 0.00 H new ATOM 300 N ARG A 20 -2.461 -5.183 -0.840 1.00 0.00 N ATOM 301 CA ARG A 20 -1.798 -5.365 -2.125 1.00 0.00 C ATOM 302 C ARG A 20 -0.507 -4.558 -2.184 1.00 0.00 C ATOM 303 O ARG A 20 0.497 -5.012 -2.731 1.00 0.00 O ATOM 304 CB ARG A 20 -2.728 -4.948 -3.266 1.00 0.00 C ATOM 305 CG ARG A 20 -2.466 -5.693 -4.565 1.00 0.00 C ATOM 306 CD ARG A 20 -2.918 -7.143 -4.477 1.00 0.00 C ATOM 307 NE ARG A 20 -3.484 -7.619 -5.736 1.00 0.00 N ATOM 308 CZ ARG A 20 -3.664 -8.905 -6.030 1.00 0.00 C ATOM 309 NH1 ARG A 20 -3.324 -9.845 -5.158 1.00 0.00 N ATOM 310 NH2 ARG A 20 -4.188 -9.250 -7.197 1.00 0.00 N ATOM 0 H ARG A 20 -3.321 -4.636 -0.882 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.553 -6.421 -2.236 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.761 -5.116 -2.962 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.618 -3.878 -3.441 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -2.989 -5.197 -5.382 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.402 -5.656 -4.799 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.071 -7.770 -4.201 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.660 -7.244 -3.685 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.758 -6.925 -6.432 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -2.923 -9.584 -4.257 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -3.464 -10.829 -5.388 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.453 -8.531 -7.870 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -4.326 -10.235 -7.423 1.00 0.00 H new ATOM 324 N ALA A 21 -0.542 -3.361 -1.610 1.00 0.00 N ATOM 325 CA ALA A 21 0.627 -2.491 -1.591 1.00 0.00 C ATOM 326 C ALA A 21 1.698 -3.044 -0.661 1.00 0.00 C ATOM 327 O ALA A 21 2.882 -3.053 -0.995 1.00 0.00 O ATOM 328 CB ALA A 21 0.232 -1.082 -1.172 1.00 0.00 C ATOM 0 H ALA A 21 -1.366 -2.972 -1.152 1.00 0.00 H new ATOM 0 HA ALA A 21 1.040 -2.451 -2.599 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.116 -0.444 -1.163 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.496 -0.683 -1.878 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.207 -1.109 -0.175 1.00 0.00 H new ATOM 334 N ILE A 22 1.269 -3.513 0.504 1.00 0.00 N ATOM 335 CA ILE A 22 2.190 -4.078 1.481 1.00 0.00 C ATOM 336 C ILE A 22 2.808 -5.370 0.958 1.00 0.00 C ATOM 337 O ILE A 22 3.929 -5.728 1.324 1.00 0.00 O ATOM 338 CB ILE A 22 1.485 -4.363 2.823 1.00 0.00 C ATOM 339 CG1 ILE A 22 0.746 -3.115 3.314 1.00 0.00 C ATOM 340 CG2 ILE A 22 2.493 -4.831 3.863 1.00 0.00 C ATOM 341 CD1 ILE A 22 -0.513 -3.426 4.092 1.00 0.00 C ATOM 0 H ILE A 22 0.291 -3.513 0.795 1.00 0.00 H new ATOM 0 HA ILE A 22 2.974 -3.339 1.646 1.00 0.00 H new ATOM 0 HB ILE A 22 0.755 -5.157 2.669 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.417 -2.529 3.943 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.489 -2.494 2.456 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.980 -5.028 4.804 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.977 -5.744 3.516 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.245 -4.057 4.015 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.984 -2.496 4.408 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.203 -3.985 3.460 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.261 -4.022 4.969 1.00 0.00 H new ATOM 353 N ASN A 23 2.071 -6.068 0.098 1.00 0.00 N ATOM 354 CA ASN A 23 2.548 -7.319 -0.477 1.00 0.00 C ATOM 355 C ASN A 23 3.721 -7.069 -1.421 1.00 0.00 C ATOM 356 O ASN A 23 4.681 -7.840 -1.451 1.00 0.00 O ATOM 357 CB ASN A 23 1.416 -8.026 -1.228 1.00 0.00 C ATOM 358 CG ASN A 23 1.399 -9.521 -0.975 1.00 0.00 C ATOM 359 OD1 ASN A 23 0.412 -10.065 -0.479 1.00 0.00 O ATOM 360 ND2 ASN A 23 2.493 -10.190 -1.311 1.00 0.00 N ATOM 0 H ASN A 23 1.142 -5.787 -0.215 1.00 0.00 H new ATOM 0 HA ASN A 23 2.888 -7.958 0.338 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.460 -7.598 -0.925 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.523 -7.842 -2.297 1.00 0.00 H new ATOM 0 HD21 ASN A 23 2.541 -11.198 -1.161 1.00 0.00 H new ATOM 0 HD22 ASN A 23 3.287 -9.697 -1.719 1.00 0.00 H new ATOM 367 N ILE A 24 3.638 -5.986 -2.186 1.00 0.00 N ATOM 368 CA ILE A 24 4.697 -5.635 -3.125 1.00 0.00 C ATOM 369 C ILE A 24 5.955 -5.195 -2.388 1.00 0.00 C ATOM 370 O ILE A 24 7.072 -5.419 -2.854 1.00 0.00 O ATOM 371 CB ILE A 24 4.252 -4.510 -4.082 1.00 0.00 C ATOM 372 CG1 ILE A 24 2.920 -4.869 -4.743 1.00 0.00 C ATOM 373 CG2 ILE A 24 5.320 -4.253 -5.136 1.00 0.00 C ATOM 374 CD1 ILE A 24 2.169 -3.670 -5.280 1.00 0.00 C ATOM 0 H ILE A 24 2.851 -5.338 -2.175 1.00 0.00 H new ATOM 0 HA ILE A 24 4.914 -6.530 -3.709 1.00 0.00 H new ATOM 0 HB ILE A 24 4.115 -3.597 -3.503 1.00 0.00 H new ATOM 0 HG12 ILE A 24 3.105 -5.567 -5.559 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.292 -5.386 -4.018 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.989 -3.456 -5.802 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.248 -3.956 -4.648 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.488 -5.162 -5.713 1.00 0.00 H new ATOM 0 HD11 ILE A 24 1.235 -4.000 -5.735 1.00 0.00 H new ATOM 0 HD12 ILE A 24 1.952 -2.981 -4.464 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.778 -3.165 -6.029 1.00 0.00 H new ATOM 386 N ALA A 25 5.769 -4.568 -1.229 1.00 0.00 N ATOM 387 CA ALA A 25 6.890 -4.101 -0.424 1.00 0.00 C ATOM 388 C ALA A 25 7.747 -5.269 0.048 1.00 0.00 C ATOM 389 O ALA A 25 8.958 -5.135 0.223 1.00 0.00 O ATOM 390 CB ALA A 25 6.386 -3.297 0.765 1.00 0.00 C ATOM 0 H ALA A 25 4.852 -4.373 -0.828 1.00 0.00 H new ATOM 0 HA ALA A 25 7.511 -3.456 -1.046 1.00 0.00 H new ATOM 0 HB1 ALA A 25 7.234 -2.954 1.358 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.821 -2.436 0.409 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.742 -3.924 1.381 1.00 0.00 H new ATOM 396 N GLY A 26 7.110 -6.419 0.254 1.00 0.00 N ATOM 397 CA GLY A 26 7.828 -7.595 0.706 1.00 0.00 C ATOM 398 C GLY A 26 8.832 -8.083 -0.320 1.00 0.00 C ATOM 399 O GLY A 26 9.898 -8.590 0.037 1.00 0.00 O ATOM 0 H GLY A 26 6.109 -6.556 0.115 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.345 -7.367 1.638 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.117 -8.392 0.923 1.00 0.00 H new ATOM 403 N THR A 27 8.493 -7.931 -1.595 1.00 0.00 N ATOM 404 CA THR A 27 9.372 -8.359 -2.677 1.00 0.00 C ATOM 405 C THR A 27 10.659 -7.538 -2.684 1.00 0.00 C ATOM 406 O THR A 27 11.757 -8.089 -2.630 1.00 0.00 O ATOM 407 CB THR A 27 8.663 -8.227 -4.024 1.00 0.00 C ATOM 408 OG1 THR A 27 7.268 -8.424 -3.877 1.00 0.00 O ATOM 409 CG2 THR A 27 9.157 -9.213 -5.061 1.00 0.00 C ATOM 0 H THR A 27 7.615 -7.514 -1.905 1.00 0.00 H new ATOM 0 HA THR A 27 9.627 -9.406 -2.512 1.00 0.00 H new ATOM 0 HB THR A 27 8.887 -7.218 -4.370 1.00 0.00 H new ATOM 0 HG1 THR A 27 6.831 -8.334 -4.750 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.612 -9.065 -5.993 1.00 0.00 H new ATOM 0 HG22 THR A 27 10.222 -9.056 -5.234 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.994 -10.230 -4.703 1.00 0.00 H new ATOM 417 N THR A 28 10.512 -6.218 -2.745 1.00 0.00 N ATOM 418 CA THR A 28 11.662 -5.323 -2.753 1.00 0.00 C ATOM 419 C THR A 28 12.495 -5.508 -1.489 1.00 0.00 C ATOM 420 O THR A 28 13.717 -5.367 -1.511 1.00 0.00 O ATOM 421 CB THR A 28 11.204 -3.869 -2.870 1.00 0.00 C ATOM 422 OG1 THR A 28 12.310 -2.987 -2.806 1.00 0.00 O ATOM 423 CG2 THR A 28 10.228 -3.461 -1.789 1.00 0.00 C ATOM 0 H THR A 28 9.609 -5.746 -2.790 1.00 0.00 H new ATOM 0 HA THR A 28 12.280 -5.569 -3.616 1.00 0.00 H new ATOM 0 HB THR A 28 10.702 -3.802 -3.835 1.00 0.00 H new ATOM 0 HG1 THR A 28 11.996 -2.062 -2.884 1.00 0.00 H new ATOM 0 HG21 THR A 28 9.943 -2.418 -1.930 1.00 0.00 H new ATOM 0 HG22 THR A 28 9.340 -4.090 -1.844 1.00 0.00 H new ATOM 0 HG23 THR A 28 10.697 -3.580 -0.812 1.00 0.00 H new ATOM 431 N HIS A 29 11.822 -5.827 -0.388 1.00 0.00 N ATOM 432 CA HIS A 29 12.498 -6.037 0.886 1.00 0.00 C ATOM 433 C HIS A 29 13.419 -7.251 0.820 1.00 0.00 C ATOM 434 O HIS A 29 14.444 -7.303 1.499 1.00 0.00 O ATOM 435 CB HIS A 29 11.472 -6.221 2.007 1.00 0.00 C ATOM 436 CG HIS A 29 11.851 -5.546 3.287 1.00 0.00 C ATOM 437 ND1 HIS A 29 13.124 -5.081 3.544 1.00 0.00 N ATOM 438 CD2 HIS A 29 11.115 -5.254 4.387 1.00 0.00 C ATOM 439 CE1 HIS A 29 13.155 -4.535 4.748 1.00 0.00 C ATOM 440 NE2 HIS A 29 11.950 -4.627 5.279 1.00 0.00 N ATOM 0 H HIS A 29 10.810 -5.946 -0.353 1.00 0.00 H new ATOM 0 HA HIS A 29 13.103 -5.156 1.097 1.00 0.00 H new ATOM 0 HB2 HIS A 29 10.509 -5.833 1.673 1.00 0.00 H new ATOM 0 HB3 HIS A 29 11.339 -7.287 2.194 1.00 0.00 H new ATOM 0 HD2 HIS A 29 10.068 -5.473 4.534 1.00 0.00 H new ATOM 0 HE1 HIS A 29 14.020 -4.089 5.217 1.00 0.00 H new ATOM 0 HE2 HIS A 29 11.682 -4.287 6.203 1.00 0.00 H new ATOM 449 N ASP A 30 13.046 -8.226 -0.004 1.00 0.00 N ATOM 450 CA ASP A 30 13.838 -9.439 -0.161 1.00 0.00 C ATOM 451 C ASP A 30 15.044 -9.189 -1.060 1.00 0.00 C ATOM 452 O ASP A 30 16.184 -9.442 -0.670 1.00 0.00 O ATOM 453 CB ASP A 30 12.973 -10.558 -0.747 1.00 0.00 C ATOM 454 CG ASP A 30 13.057 -11.837 0.064 1.00 0.00 C ATOM 455 OD1 ASP A 30 12.529 -11.860 1.195 1.00 0.00 O ATOM 456 OD2 ASP A 30 13.650 -12.818 -0.436 1.00 0.00 O ATOM 0 H ASP A 30 12.200 -8.198 -0.573 1.00 0.00 H new ATOM 0 HA ASP A 30 14.199 -9.741 0.822 1.00 0.00 H new ATOM 0 HB2 ASP A 30 11.936 -10.226 -0.792 1.00 0.00 H new ATOM 0 HB3 ASP A 30 13.288 -10.759 -1.771 1.00 0.00 H new ATOM 461 N VAL A 31 14.783 -8.689 -2.263 1.00 0.00 N ATOM 462 CA VAL A 31 15.839 -8.403 -3.223 1.00 0.00 C ATOM 463 C VAL A 31 16.924 -7.526 -2.608 1.00 0.00 C ATOM 464 O VAL A 31 18.114 -7.810 -2.741 1.00 0.00 O ATOM 465 CB VAL A 31 15.277 -7.704 -4.475 1.00 0.00 C ATOM 466 CG1 VAL A 31 16.306 -7.715 -5.586 1.00 0.00 C ATOM 467 CG2 VAL A 31 13.986 -8.366 -4.934 1.00 0.00 C ATOM 0 H VAL A 31 13.843 -8.473 -2.596 1.00 0.00 H new ATOM 0 HA VAL A 31 16.274 -9.360 -3.510 1.00 0.00 H new ATOM 0 HB VAL A 31 15.051 -6.669 -4.218 1.00 0.00 H new ATOM 0 HG11 VAL A 31 15.897 -7.218 -6.466 1.00 0.00 H new ATOM 0 HG12 VAL A 31 17.203 -7.190 -5.257 1.00 0.00 H new ATOM 0 HG13 VAL A 31 16.560 -8.745 -5.836 1.00 0.00 H new ATOM 0 HG21 VAL A 31 13.609 -7.854 -5.819 1.00 0.00 H new ATOM 0 HG22 VAL A 31 14.179 -9.412 -5.174 1.00 0.00 H new ATOM 0 HG23 VAL A 31 13.244 -8.307 -4.138 1.00 0.00 H new ATOM 477 N VAL A 32 16.501 -6.466 -1.932 1.00 0.00 N ATOM 478 CA VAL A 32 17.435 -5.549 -1.293 1.00 0.00 C ATOM 479 C VAL A 32 18.192 -6.244 -0.167 1.00 0.00 C ATOM 480 O VAL A 32 19.347 -5.925 0.108 1.00 0.00 O ATOM 481 CB VAL A 32 16.712 -4.310 -0.730 1.00 0.00 C ATOM 482 CG1 VAL A 32 17.714 -3.307 -0.179 1.00 0.00 C ATOM 483 CG2 VAL A 32 15.837 -3.670 -1.795 1.00 0.00 C ATOM 0 H VAL A 32 15.518 -6.220 -1.812 1.00 0.00 H new ATOM 0 HA VAL A 32 18.141 -5.225 -2.058 1.00 0.00 H new ATOM 0 HB VAL A 32 16.069 -4.632 0.089 1.00 0.00 H new ATOM 0 HG11 VAL A 32 17.183 -2.440 0.213 1.00 0.00 H new ATOM 0 HG12 VAL A 32 18.291 -3.771 0.621 1.00 0.00 H new ATOM 0 HG13 VAL A 32 18.387 -2.990 -0.976 1.00 0.00 H new ATOM 0 HG21 VAL A 32 15.335 -2.797 -1.377 1.00 0.00 H new ATOM 0 HG22 VAL A 32 16.456 -3.364 -2.639 1.00 0.00 H new ATOM 0 HG23 VAL A 32 15.091 -4.389 -2.134 1.00 0.00 H new ATOM 493 N SER A 33 17.531 -7.200 0.481 1.00 0.00 N ATOM 494 CA SER A 33 18.143 -7.943 1.574 1.00 0.00 C ATOM 495 C SER A 33 19.255 -8.851 1.059 1.00 0.00 C ATOM 496 O SER A 33 20.221 -9.131 1.771 1.00 0.00 O ATOM 497 CB SER A 33 17.089 -8.778 2.305 1.00 0.00 C ATOM 498 OG SER A 33 17.603 -9.301 3.518 1.00 0.00 O ATOM 0 H SER A 33 16.573 -7.477 0.267 1.00 0.00 H new ATOM 0 HA SER A 33 18.576 -7.224 2.270 1.00 0.00 H new ATOM 0 HB2 SER A 33 16.213 -8.163 2.513 1.00 0.00 H new ATOM 0 HB3 SER A 33 16.759 -9.595 1.664 1.00 0.00 H new ATOM 0 HG SER A 33 16.910 -9.829 3.966 1.00 0.00 H new ATOM 504 N PHE A 34 19.114 -9.307 -0.181 1.00 0.00 N ATOM 505 CA PHE A 34 20.108 -10.181 -0.793 1.00 0.00 C ATOM 506 C PHE A 34 21.061 -9.395 -1.694 1.00 0.00 C ATOM 507 O PHE A 34 21.870 -9.982 -2.412 1.00 0.00 O ATOM 508 CB PHE A 34 19.415 -11.282 -1.600 1.00 0.00 C ATOM 509 CG PHE A 34 19.951 -12.658 -1.325 1.00 0.00 C ATOM 510 CD1 PHE A 34 21.295 -12.943 -1.512 1.00 0.00 C ATOM 511 CD2 PHE A 34 19.111 -13.667 -0.881 1.00 0.00 C ATOM 512 CE1 PHE A 34 21.790 -14.207 -1.261 1.00 0.00 C ATOM 513 CE2 PHE A 34 19.602 -14.934 -0.627 1.00 0.00 C ATOM 514 CZ PHE A 34 20.943 -15.205 -0.817 1.00 0.00 C ATOM 0 H PHE A 34 18.320 -9.086 -0.782 1.00 0.00 H new ATOM 0 HA PHE A 34 20.694 -10.633 0.007 1.00 0.00 H new ATOM 0 HB2 PHE A 34 18.348 -11.266 -1.379 1.00 0.00 H new ATOM 0 HB3 PHE A 34 19.523 -11.065 -2.663 1.00 0.00 H new ATOM 0 HD1 PHE A 34 21.962 -12.167 -1.858 1.00 0.00 H new ATOM 0 HD2 PHE A 34 18.061 -13.461 -0.732 1.00 0.00 H new ATOM 0 HE1 PHE A 34 22.839 -14.416 -1.412 1.00 0.00 H new ATOM 0 HE2 PHE A 34 18.937 -15.712 -0.280 1.00 0.00 H new ATOM 0 HZ PHE A 34 21.329 -16.194 -0.619 1.00 0.00 H new ATOM 524 N PHE A 35 20.963 -8.067 -1.653 1.00 0.00 N ATOM 525 CA PHE A 35 21.819 -7.213 -2.470 1.00 0.00 C ATOM 526 C PHE A 35 22.668 -6.294 -1.594 1.00 0.00 C ATOM 527 O PHE A 35 23.845 -6.068 -1.874 1.00 0.00 O ATOM 528 CB PHE A 35 20.974 -6.385 -3.439 1.00 0.00 C ATOM 529 CG PHE A 35 21.476 -6.419 -4.852 1.00 0.00 C ATOM 530 CD1 PHE A 35 22.783 -6.064 -5.149 1.00 0.00 C ATOM 531 CD2 PHE A 35 20.642 -6.807 -5.889 1.00 0.00 C ATOM 532 CE1 PHE A 35 23.248 -6.097 -6.449 1.00 0.00 C ATOM 533 CE2 PHE A 35 21.101 -6.840 -7.193 1.00 0.00 C ATOM 534 CZ PHE A 35 22.405 -6.484 -7.472 1.00 0.00 C ATOM 0 H PHE A 35 20.301 -7.562 -1.064 1.00 0.00 H new ATOM 0 HA PHE A 35 22.489 -7.854 -3.044 1.00 0.00 H new ATOM 0 HB2 PHE A 35 19.948 -6.752 -3.418 1.00 0.00 H new ATOM 0 HB3 PHE A 35 20.950 -5.351 -3.095 1.00 0.00 H new ATOM 0 HD1 PHE A 35 23.446 -5.758 -4.353 1.00 0.00 H new ATOM 0 HD2 PHE A 35 19.621 -7.087 -5.676 1.00 0.00 H new ATOM 0 HE1 PHE A 35 24.269 -5.821 -6.665 1.00 0.00 H new ATOM 0 HE2 PHE A 35 20.440 -7.144 -7.992 1.00 0.00 H new ATOM 0 HZ PHE A 35 22.766 -6.508 -8.490 1.00 0.00 H new ATOM 544 N ARG A 36 22.060 -5.765 -0.536 1.00 0.00 N ATOM 545 CA ARG A 36 22.761 -4.867 0.377 1.00 0.00 C ATOM 546 C ARG A 36 23.973 -5.559 1.000 1.00 0.00 C ATOM 547 O ARG A 36 25.110 -5.119 0.819 1.00 0.00 O ATOM 548 CB ARG A 36 21.812 -4.376 1.475 1.00 0.00 C ATOM 549 CG ARG A 36 21.649 -2.866 1.505 1.00 0.00 C ATOM 550 CD ARG A 36 20.945 -2.408 2.773 1.00 0.00 C ATOM 551 NE ARG A 36 21.563 -2.966 3.974 1.00 0.00 N ATOM 552 CZ ARG A 36 22.678 -2.490 4.525 1.00 0.00 C ATOM 553 NH1 ARG A 36 23.300 -1.451 3.984 1.00 0.00 N ATOM 554 NH2 ARG A 36 23.169 -3.055 5.617 1.00 0.00 N ATOM 0 H ARG A 36 21.086 -5.942 -0.290 1.00 0.00 H new ATOM 0 HA ARG A 36 23.113 -4.009 -0.196 1.00 0.00 H new ATOM 0 HB2 ARG A 36 20.834 -4.836 1.332 1.00 0.00 H new ATOM 0 HB3 ARG A 36 22.184 -4.713 2.443 1.00 0.00 H new ATOM 0 HG2 ARG A 36 22.628 -2.392 1.439 1.00 0.00 H new ATOM 0 HG3 ARG A 36 21.079 -2.543 0.634 1.00 0.00 H new ATOM 0 HD2 ARG A 36 20.966 -1.320 2.827 1.00 0.00 H new ATOM 0 HD3 ARG A 36 19.897 -2.705 2.733 1.00 0.00 H new ATOM 0 HE ARG A 36 21.114 -3.768 4.416 1.00 0.00 H new ATOM 0 HH11 ARG A 36 22.925 -1.013 3.143 1.00 0.00 H new ATOM 0 HH12 ARG A 36 24.154 -1.090 4.409 1.00 0.00 H new ATOM 0 HH21 ARG A 36 22.693 -3.854 6.036 1.00 0.00 H new ATOM 0 HH22 ARG A 36 24.023 -2.691 6.040 1.00 0.00 H new ATOM 568 N PRO A 37 23.748 -6.655 1.745 1.00 0.00 N ATOM 569 CA PRO A 37 24.830 -7.402 2.395 1.00 0.00 C ATOM 570 C PRO A 37 25.716 -8.131 1.391 1.00 0.00 C ATOM 571 O PRO A 37 25.246 -8.581 0.345 1.00 0.00 O ATOM 572 CB PRO A 37 24.089 -8.406 3.283 1.00 0.00 C ATOM 573 CG PRO A 37 22.760 -8.580 2.633 1.00 0.00 C ATOM 574 CD PRO A 37 22.425 -7.252 2.015 1.00 0.00 C ATOM 0 HA PRO A 37 25.504 -6.745 2.944 1.00 0.00 H new ATOM 0 HB2 PRO A 37 24.627 -9.352 3.344 1.00 0.00 H new ATOM 0 HB3 PRO A 37 23.985 -8.032 4.302 1.00 0.00 H new ATOM 0 HG2 PRO A 37 22.795 -9.365 1.877 1.00 0.00 H new ATOM 0 HG3 PRO A 37 22.004 -8.873 3.362 1.00 0.00 H new ATOM 0 HD2 PRO A 37 21.844 -7.370 1.101 1.00 0.00 H new ATOM 0 HD3 PRO A 37 21.835 -6.632 2.690 1.00 0.00 H new ATOM 582 N LYS A 38 26.999 -8.243 1.715 1.00 0.00 N ATOM 583 CA LYS A 38 27.952 -8.916 0.840 1.00 0.00 C ATOM 584 C LYS A 38 28.980 -9.697 1.658 1.00 0.00 C ATOM 585 O LYS A 38 30.127 -9.857 1.242 1.00 0.00 O ATOM 586 CB LYS A 38 28.657 -7.898 -0.059 1.00 0.00 C ATOM 587 CG LYS A 38 28.263 -8.005 -1.523 1.00 0.00 C ATOM 588 CD LYS A 38 29.251 -7.278 -2.420 1.00 0.00 C ATOM 589 CE LYS A 38 30.318 -8.219 -2.952 1.00 0.00 C ATOM 590 NZ LYS A 38 31.566 -8.159 -2.144 1.00 0.00 N ATOM 0 H LYS A 38 27.403 -7.877 2.577 1.00 0.00 H new ATOM 0 HA LYS A 38 27.404 -9.620 0.214 1.00 0.00 H new ATOM 0 HB2 LYS A 38 28.431 -6.893 0.297 1.00 0.00 H new ATOM 0 HB3 LYS A 38 29.735 -8.032 0.029 1.00 0.00 H new ATOM 0 HG2 LYS A 38 28.212 -9.055 -1.811 1.00 0.00 H new ATOM 0 HG3 LYS A 38 27.266 -7.587 -1.664 1.00 0.00 H new ATOM 0 HD2 LYS A 38 28.719 -6.821 -3.254 1.00 0.00 H new ATOM 0 HD3 LYS A 38 29.723 -6.469 -1.862 1.00 0.00 H new ATOM 0 HE2 LYS A 38 29.935 -9.239 -2.952 1.00 0.00 H new ATOM 0 HE3 LYS A 38 30.544 -7.963 -3.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 32.330 -8.653 -2.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 31.835 -7.166 -1.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 31.406 -8.617 -1.224 1.00 0.00 H new ATOM 604 N LYS A 39 28.560 -10.176 2.825 1.00 0.00 N ATOM 605 CA LYS A 39 29.443 -10.940 3.700 1.00 0.00 C ATOM 606 C LYS A 39 29.995 -12.166 2.985 1.00 0.00 C ATOM 607 O LYS A 39 29.246 -12.942 2.390 1.00 0.00 O ATOM 608 CB LYS A 39 28.694 -11.367 4.964 1.00 0.00 C ATOM 609 CG LYS A 39 28.668 -10.300 6.046 1.00 0.00 C ATOM 610 CD LYS A 39 27.381 -9.491 5.999 1.00 0.00 C ATOM 611 CE LYS A 39 27.489 -8.226 6.835 1.00 0.00 C ATOM 612 NZ LYS A 39 26.478 -7.208 6.435 1.00 0.00 N ATOM 0 H LYS A 39 27.615 -10.049 3.186 1.00 0.00 H new ATOM 0 HA LYS A 39 30.280 -10.299 3.978 1.00 0.00 H new ATOM 0 HB2 LYS A 39 27.670 -11.628 4.698 1.00 0.00 H new ATOM 0 HB3 LYS A 39 29.159 -12.268 5.365 1.00 0.00 H new ATOM 0 HG2 LYS A 39 28.768 -10.770 7.024 1.00 0.00 H new ATOM 0 HG3 LYS A 39 29.522 -9.634 5.923 1.00 0.00 H new ATOM 0 HD2 LYS A 39 27.153 -9.228 4.966 1.00 0.00 H new ATOM 0 HD3 LYS A 39 26.553 -10.100 6.363 1.00 0.00 H new ATOM 0 HE2 LYS A 39 27.357 -8.474 7.888 1.00 0.00 H new ATOM 0 HE3 LYS A 39 28.489 -7.805 6.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 26.585 -6.361 7.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 26.620 -6.952 5.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 25.523 -7.600 6.560 1.00 0.00 H new ATOM 626 N LYS A 40 31.313 -12.336 3.046 1.00 0.00 N ATOM 627 CA LYS A 40 31.968 -13.471 2.404 1.00 0.00 C ATOM 628 C LYS A 40 32.363 -14.525 3.432 1.00 0.00 C ATOM 629 O LYS A 40 33.426 -15.138 3.332 1.00 0.00 O ATOM 630 CB LYS A 40 33.203 -13.002 1.632 1.00 0.00 C ATOM 631 CG LYS A 40 34.069 -12.022 2.407 1.00 0.00 C ATOM 632 CD LYS A 40 35.391 -11.768 1.701 1.00 0.00 C ATOM 633 CE LYS A 40 36.461 -12.752 2.148 1.00 0.00 C ATOM 634 NZ LYS A 40 36.650 -13.848 1.160 1.00 0.00 N ATOM 0 H LYS A 40 31.947 -11.703 3.533 1.00 0.00 H new ATOM 0 HA LYS A 40 31.262 -13.921 1.706 1.00 0.00 H new ATOM 0 HB2 LYS A 40 33.804 -13.870 1.362 1.00 0.00 H new ATOM 0 HB3 LYS A 40 32.883 -12.534 0.701 1.00 0.00 H new ATOM 0 HG2 LYS A 40 33.534 -11.080 2.530 1.00 0.00 H new ATOM 0 HG3 LYS A 40 34.258 -12.414 3.406 1.00 0.00 H new ATOM 0 HD2 LYS A 40 35.250 -11.847 0.623 1.00 0.00 H new ATOM 0 HD3 LYS A 40 35.724 -10.750 1.905 1.00 0.00 H new ATOM 0 HE2 LYS A 40 37.404 -12.224 2.290 1.00 0.00 H new ATOM 0 HE3 LYS A 40 36.184 -13.176 3.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 36.786 -14.748 1.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 35.810 -13.915 0.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 37.486 -13.648 0.575 1.00 0.00 H new ATOM 648 N LYS A 41 31.501 -14.732 4.422 1.00 0.00 N ATOM 649 CA LYS A 41 31.761 -15.712 5.469 1.00 0.00 C ATOM 650 C LYS A 41 31.558 -17.132 4.947 1.00 0.00 C ATOM 651 O LYS A 41 30.614 -17.820 5.336 1.00 0.00 O ATOM 652 CB LYS A 41 30.846 -15.460 6.670 1.00 0.00 C ATOM 653 CG LYS A 41 31.109 -16.391 7.840 1.00 0.00 C ATOM 654 CD LYS A 41 30.082 -16.201 8.946 1.00 0.00 C ATOM 655 CE LYS A 41 29.654 -17.530 9.544 1.00 0.00 C ATOM 656 NZ LYS A 41 28.517 -17.372 10.494 1.00 0.00 N ATOM 0 H LYS A 41 30.616 -14.234 4.521 1.00 0.00 H new ATOM 0 HA LYS A 41 32.799 -15.606 5.784 1.00 0.00 H new ATOM 0 HB2 LYS A 41 30.971 -14.429 7.001 1.00 0.00 H new ATOM 0 HB3 LYS A 41 29.808 -15.570 6.355 1.00 0.00 H new ATOM 0 HG2 LYS A 41 31.087 -17.425 7.496 1.00 0.00 H new ATOM 0 HG3 LYS A 41 32.108 -16.208 8.235 1.00 0.00 H new ATOM 0 HD2 LYS A 41 30.501 -15.567 9.728 1.00 0.00 H new ATOM 0 HD3 LYS A 41 29.210 -15.682 8.548 1.00 0.00 H new ATOM 0 HE2 LYS A 41 29.366 -18.212 8.744 1.00 0.00 H new ATOM 0 HE3 LYS A 41 30.499 -17.984 10.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 28.255 -18.302 10.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 28.799 -16.741 11.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 27.702 -16.963 9.995 1.00 0.00 H new ATOM 670 N HIS A 42 32.451 -17.565 4.063 1.00 0.00 N ATOM 671 CA HIS A 42 32.373 -18.904 3.488 1.00 0.00 C ATOM 672 C HIS A 42 31.051 -19.101 2.750 1.00 0.00 C ATOM 673 O HIS A 42 30.476 -18.095 2.286 1.00 0.00 O ATOM 674 CB HIS A 42 32.527 -19.962 4.582 1.00 0.00 C ATOM 675 CG HIS A 42 33.429 -21.092 4.198 1.00 0.00 C ATOM 676 ND1 HIS A 42 34.560 -20.924 3.426 1.00 0.00 N ATOM 677 CD2 HIS A 42 33.365 -22.415 4.484 1.00 0.00 C ATOM 678 CE1 HIS A 42 35.151 -22.092 3.253 1.00 0.00 C ATOM 679 NE2 HIS A 42 34.446 -23.012 3.884 1.00 0.00 N ATOM 680 OXT HIS A 42 30.603 -20.263 2.646 1.00 0.00 O ATOM 0 H HIS A 42 33.238 -17.008 3.729 1.00 0.00 H new ATOM 0 HA HIS A 42 33.187 -19.015 2.772 1.00 0.00 H new ATOM 0 HB2 HIS A 42 32.916 -19.487 5.483 1.00 0.00 H new ATOM 0 HB3 HIS A 42 31.544 -20.361 4.831 1.00 0.00 H new ATOM 0 HD2 HIS A 42 32.606 -22.908 5.073 1.00 0.00 H new ATOM 0 HE1 HIS A 42 36.057 -22.265 2.691 1.00 0.00 H new ATOM 0 HE2 HIS A 42 34.668 -24.007 3.920 1.00 0.00 H new TER 689 HIS A 42