USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 364 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 18 LYS NZ :NH3+ -113:sc= -7.36! (180deg=-0.308) USER MOD Set 1.2: A 22 LYS NZ :NH3+ 165:sc= -8.38! (180deg=-0.408) USER MOD Single : A 14 LYS NZ :NH3+ 142:sc= -0.236 (180deg=-1.29!) USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -114:sc= -4.9! (180deg=-13!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.0785 K(o=-0.078,f=-2.3!) USER MOD Single : A 35 SER OG : rot 180:sc= -0.0384 USER MOD Single : A 38 GLN : amide:sc= -0.205 K(o=-0.2,f=-4.9!) USER MOD Single : A 40 MET CE :methyl 153:sc= -0.183 (180deg=-1.21) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 155:sc= -0.187 (180deg=-1.2) USER MOD Single : A 45 ASN :FLIP amide:sc= -0.0768 F(o=-0.83,f=-0.077) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot -71:sc= 0.767 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N LYS A 14 -8.762 12.132 -4.519 1.00 0.00 N ATOM 16 CA LYS A 14 -8.148 10.976 -3.876 1.00 0.00 C ATOM 17 C LYS A 14 -6.816 11.360 -3.240 1.00 0.00 C ATOM 18 O LYS A 14 -5.868 10.574 -3.237 1.00 0.00 O ATOM 19 CB LYS A 14 -7.924 9.864 -4.902 1.00 0.00 C ATOM 20 CG LYS A 14 -8.962 9.984 -6.020 1.00 0.00 C ATOM 21 CD LYS A 14 -8.856 8.772 -6.948 1.00 0.00 C ATOM 22 CE LYS A 14 -8.797 9.244 -8.401 1.00 0.00 C ATOM 23 NZ LYS A 14 -7.632 10.154 -8.581 1.00 0.00 N1+ ATOM 0 HA LYS A 14 -8.820 10.620 -3.096 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.918 9.934 -5.316 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.003 8.889 -4.421 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.964 10.043 -5.595 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.800 10.902 -6.584 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.965 8.193 -6.706 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.713 8.114 -6.803 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.710 8.387 -9.069 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.720 9.761 -8.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.195 9.979 -9.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.952 11.142 -8.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.934 9.977 -7.830 1.00 0.00 H new ATOM 37 N GLU A 15 -6.751 12.575 -2.703 1.00 0.00 N ATOM 38 CA GLU A 15 -5.530 13.054 -2.069 1.00 0.00 C ATOM 39 C GLU A 15 -5.226 12.246 -0.811 1.00 0.00 C ATOM 40 O GLU A 15 -4.069 11.944 -0.521 1.00 0.00 O ATOM 41 CB GLU A 15 -5.674 14.533 -1.704 1.00 0.00 C ATOM 42 CG GLU A 15 -5.741 15.369 -2.984 1.00 0.00 C ATOM 43 CD GLU A 15 -5.972 16.836 -2.637 1.00 0.00 C ATOM 44 OE1 GLU A 15 -6.046 17.141 -1.457 1.00 0.00 O1- ATOM 45 OE2 GLU A 15 -6.072 17.634 -3.554 1.00 0.00 O ATOM 0 H GLU A 15 -7.524 13.240 -2.695 1.00 0.00 H new ATOM 0 HA GLU A 15 -4.707 12.933 -2.774 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.575 14.686 -1.109 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.830 14.852 -1.092 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -4.814 15.262 -3.547 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.546 15.007 -3.623 1.00 0.00 H new ATOM 52 N GLU A 16 -6.272 11.903 -0.067 1.00 0.00 N ATOM 53 CA GLU A 16 -6.102 11.132 1.160 1.00 0.00 C ATOM 54 C GLU A 16 -5.555 9.743 0.851 1.00 0.00 C ATOM 55 O GLU A 16 -4.658 9.251 1.537 1.00 0.00 O ATOM 56 CB GLU A 16 -7.445 11.002 1.883 1.00 0.00 C ATOM 57 CG GLU A 16 -7.883 12.375 2.399 1.00 0.00 C ATOM 58 CD GLU A 16 -9.261 12.273 3.045 1.00 0.00 C ATOM 59 OE1 GLU A 16 -9.799 11.179 3.079 1.00 0.00 O ATOM 60 OE2 GLU A 16 -9.760 13.293 3.494 1.00 0.00 O1- ATOM 0 H GLU A 16 -7.238 12.144 -0.289 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.391 11.655 1.799 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.198 10.600 1.205 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -7.357 10.301 2.713 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -7.159 12.748 3.123 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.909 13.090 1.577 1.00 0.00 H new ATOM 67 N ALA A 17 -6.096 9.117 -0.189 1.00 0.00 N ATOM 68 CA ALA A 17 -5.652 7.785 -0.583 1.00 0.00 C ATOM 69 C ALA A 17 -4.203 7.822 -1.061 1.00 0.00 C ATOM 70 O ALA A 17 -3.427 6.905 -0.794 1.00 0.00 O ATOM 71 CB ALA A 17 -6.547 7.244 -1.700 1.00 0.00 C ATOM 0 H ALA A 17 -6.837 9.507 -0.771 1.00 0.00 H new ATOM 0 HA ALA A 17 -5.719 7.129 0.285 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -6.208 6.249 -1.988 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.577 7.189 -1.347 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.495 7.909 -2.562 1.00 0.00 H new ATOM 77 N LYS A 18 -3.847 8.889 -1.770 1.00 0.00 N ATOM 78 CA LYS A 18 -2.490 9.039 -2.280 1.00 0.00 C ATOM 79 C LYS A 18 -1.489 9.125 -1.133 1.00 0.00 C ATOM 80 O LYS A 18 -0.424 8.510 -1.177 1.00 0.00 O ATOM 81 CB LYS A 18 -2.391 10.296 -3.146 1.00 0.00 C ATOM 82 CG LYS A 18 -1.000 10.375 -3.775 1.00 0.00 C ATOM 83 CD LYS A 18 -0.932 11.580 -4.715 1.00 0.00 C ATOM 84 CE LYS A 18 0.450 11.643 -5.367 1.00 0.00 C ATOM 85 NZ LYS A 18 1.472 11.968 -4.333 1.00 0.00 N1+ ATOM 0 H LYS A 18 -4.476 9.658 -2.003 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.253 8.164 -2.885 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.153 10.274 -3.925 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.579 11.183 -2.541 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.242 10.464 -2.997 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.786 9.459 -4.325 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.704 11.501 -5.481 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.126 12.498 -4.161 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.685 10.689 -5.839 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.459 12.398 -6.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.868 12.911 -4.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.029 11.960 -3.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.234 11.260 -4.363 1.00 0.00 H new ATOM 99 N GLN A 19 -1.840 9.893 -0.108 1.00 0.00 N ATOM 100 CA GLN A 19 -0.966 10.057 1.048 1.00 0.00 C ATOM 101 C GLN A 19 -0.789 8.729 1.779 1.00 0.00 C ATOM 102 O GLN A 19 0.232 8.499 2.427 1.00 0.00 O ATOM 103 CB GLN A 19 -1.552 11.095 2.005 1.00 0.00 C ATOM 104 CG GLN A 19 -1.469 12.483 1.364 1.00 0.00 C ATOM 105 CD GLN A 19 -2.128 13.516 2.272 1.00 0.00 C ATOM 106 OE1 GLN A 19 -3.332 13.446 2.522 1.00 0.00 O ATOM 107 NE2 GLN A 19 -1.407 14.476 2.784 1.00 0.00 N ATOM 0 H GLN A 19 -2.718 10.409 -0.053 1.00 0.00 H new ATOM 0 HA GLN A 19 0.008 10.398 0.697 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -2.589 10.850 2.234 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -1.006 11.085 2.948 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -0.427 12.751 1.191 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -1.962 12.474 0.392 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -0.410 14.532 2.576 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -1.840 15.170 3.393 1.00 0.00 H new ATOM 116 N ALA A 20 -1.790 7.864 1.673 1.00 0.00 N ATOM 117 CA ALA A 20 -1.735 6.564 2.332 1.00 0.00 C ATOM 118 C ALA A 20 -0.542 5.759 1.829 1.00 0.00 C ATOM 119 O ALA A 20 0.119 5.064 2.601 1.00 0.00 O ATOM 120 CB ALA A 20 -3.026 5.787 2.062 1.00 0.00 C ATOM 0 H ALA A 20 -2.643 8.036 1.142 1.00 0.00 H new ATOM 0 HA ALA A 20 -1.625 6.725 3.404 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.977 4.817 2.557 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.876 6.349 2.448 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.145 5.640 0.988 1.00 0.00 H new ATOM 126 N PHE A 21 -0.268 5.860 0.532 1.00 0.00 N ATOM 127 CA PHE A 21 0.851 5.138 -0.060 1.00 0.00 C ATOM 128 C PHE A 21 2.167 5.570 0.581 1.00 0.00 C ATOM 129 O PHE A 21 2.995 4.734 0.943 1.00 0.00 O ATOM 130 CB PHE A 21 0.905 5.404 -1.565 1.00 0.00 C ATOM 131 CG PHE A 21 2.062 4.645 -2.168 1.00 0.00 C ATOM 132 CD1 PHE A 21 1.975 3.259 -2.344 1.00 0.00 C ATOM 133 CD2 PHE A 21 3.223 5.328 -2.554 1.00 0.00 C ATOM 134 CE1 PHE A 21 3.048 2.554 -2.902 1.00 0.00 C ATOM 135 CE2 PHE A 21 4.296 4.623 -3.113 1.00 0.00 C ATOM 136 CZ PHE A 21 4.208 3.237 -3.287 1.00 0.00 C ATOM 0 H PHE A 21 -0.801 6.430 -0.124 1.00 0.00 H new ATOM 0 HA PHE A 21 0.706 4.072 0.117 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.030 5.096 -2.033 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.019 6.472 -1.753 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.079 2.733 -2.049 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.290 6.398 -2.420 1.00 0.00 H new ATOM 0 HE1 PHE A 21 2.981 1.484 -3.035 1.00 0.00 H new ATOM 0 HE2 PHE A 21 5.191 5.149 -3.410 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.036 2.694 -3.719 1.00 0.00 H new ATOM 146 N LYS A 22 2.352 6.877 0.719 1.00 0.00 N ATOM 147 CA LYS A 22 3.570 7.409 1.320 1.00 0.00 C ATOM 148 C LYS A 22 3.687 6.969 2.775 1.00 0.00 C ATOM 149 O LYS A 22 4.771 6.625 3.245 1.00 0.00 O ATOM 150 CB LYS A 22 3.569 8.937 1.241 1.00 0.00 C ATOM 151 CG LYS A 22 3.718 9.373 -0.217 1.00 0.00 C ATOM 152 CD LYS A 22 3.717 10.900 -0.298 1.00 0.00 C ATOM 153 CE LYS A 22 3.958 11.335 -1.745 1.00 0.00 C ATOM 154 NZ LYS A 22 2.842 10.846 -2.602 1.00 0.00 N1+ ATOM 0 H LYS A 22 1.679 7.585 0.425 1.00 0.00 H new ATOM 0 HA LYS A 22 4.425 7.020 0.767 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.642 9.333 1.657 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.385 9.343 1.838 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.645 8.977 -0.633 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.902 8.966 -0.814 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.764 11.293 0.057 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.492 11.310 0.350 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.026 12.421 -1.803 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.907 10.936 -2.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.863 11.342 -3.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.948 9.824 -2.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.934 11.030 -2.129 1.00 0.00 H new ATOM 168 N GLU A 23 2.563 6.992 3.486 1.00 0.00 N ATOM 169 CA GLU A 23 2.553 6.599 4.889 1.00 0.00 C ATOM 170 C GLU A 23 2.920 5.127 5.034 1.00 0.00 C ATOM 171 O GLU A 23 3.600 4.737 5.983 1.00 0.00 O ATOM 172 CB GLU A 23 1.165 6.842 5.490 1.00 0.00 C ATOM 173 CG GLU A 23 1.196 6.531 6.988 1.00 0.00 C ATOM 174 CD GLU A 23 -0.160 6.839 7.613 1.00 0.00 C ATOM 175 OE1 GLU A 23 -0.944 7.517 6.971 1.00 0.00 O1- ATOM 176 OE2 GLU A 23 -0.392 6.393 8.724 1.00 0.00 O ATOM 0 H GLU A 23 1.656 7.276 3.117 1.00 0.00 H new ATOM 0 HA GLU A 23 3.290 7.201 5.421 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.863 7.877 5.329 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.426 6.213 4.992 1.00 0.00 H new ATOM 0 HG2 GLU A 23 1.448 5.482 7.145 1.00 0.00 H new ATOM 0 HG3 GLU A 23 1.972 7.122 7.474 1.00 0.00 H new ATOM 183 N LEU A 24 2.463 4.312 4.090 1.00 0.00 N ATOM 184 CA LEU A 24 2.749 2.887 4.131 1.00 0.00 C ATOM 185 C LEU A 24 4.252 2.641 4.029 1.00 0.00 C ATOM 186 O LEU A 24 4.803 1.805 4.745 1.00 0.00 O ATOM 187 CB LEU A 24 2.032 2.176 2.974 1.00 0.00 C ATOM 188 CG LEU A 24 2.275 0.664 3.063 1.00 0.00 C ATOM 189 CD1 LEU A 24 1.685 0.123 4.367 1.00 0.00 C ATOM 190 CD2 LEU A 24 1.609 -0.029 1.876 1.00 0.00 C ATOM 0 H LEU A 24 1.898 4.612 3.295 1.00 0.00 H new ATOM 0 HA LEU A 24 2.390 2.489 5.080 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.963 2.385 3.013 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.396 2.557 2.020 1.00 0.00 H new ATOM 0 HG LEU A 24 3.347 0.469 3.044 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.859 -0.951 4.427 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.162 0.616 5.214 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.613 0.318 4.390 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.781 -1.103 1.939 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.537 0.168 1.894 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.033 0.353 0.947 1.00 0.00 H new ATOM 202 N LEU A 25 4.906 3.367 3.131 1.00 0.00 N ATOM 203 CA LEU A 25 6.343 3.215 2.943 1.00 0.00 C ATOM 204 C LEU A 25 7.092 3.605 4.210 1.00 0.00 C ATOM 205 O LEU A 25 8.046 2.939 4.608 1.00 0.00 O ATOM 206 CB LEU A 25 6.815 4.094 1.780 1.00 0.00 C ATOM 207 CG LEU A 25 6.259 3.541 0.465 1.00 0.00 C ATOM 208 CD1 LEU A 25 6.563 4.520 -0.671 1.00 0.00 C ATOM 209 CD2 LEU A 25 6.903 2.185 0.155 1.00 0.00 C ATOM 0 H LEU A 25 4.468 4.062 2.526 1.00 0.00 H new ATOM 0 HA LEU A 25 6.551 2.169 2.717 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.479 5.121 1.926 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.904 4.117 1.746 1.00 0.00 H new ATOM 0 HG LEU A 25 5.181 3.413 0.559 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.167 4.126 -1.607 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.097 5.482 -0.457 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.641 4.651 -0.760 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.503 1.798 -0.782 1.00 0.00 H new ATOM 0 HD22 LEU A 25 7.982 2.307 0.065 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.683 1.485 0.961 1.00 0.00 H new ATOM 221 N LYS A 26 6.653 4.689 4.839 1.00 0.00 N ATOM 222 CA LYS A 26 7.287 5.162 6.063 1.00 0.00 C ATOM 223 C LYS A 26 7.146 4.127 7.174 1.00 0.00 C ATOM 224 O LYS A 26 8.074 3.905 7.951 1.00 0.00 O ATOM 225 CB LYS A 26 6.653 6.482 6.506 1.00 0.00 C ATOM 226 CG LYS A 26 7.002 7.580 5.500 1.00 0.00 C ATOM 227 CD LYS A 26 6.357 8.896 5.938 1.00 0.00 C ATOM 228 CE LYS A 26 6.710 9.997 4.937 1.00 0.00 C ATOM 229 NZ LYS A 26 6.072 11.276 5.359 1.00 0.00 N1+ ATOM 0 H LYS A 26 5.865 5.254 4.524 1.00 0.00 H new ATOM 0 HA LYS A 26 8.347 5.320 5.862 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.571 6.371 6.579 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.013 6.755 7.498 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.084 7.697 5.434 1.00 0.00 H new ATOM 0 HG3 LYS A 26 6.650 7.303 4.506 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.275 8.780 6.000 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.706 9.170 6.934 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.792 10.119 4.881 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.368 9.720 3.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.312 12.025 4.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.040 11.155 5.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.419 11.542 6.303 1.00 0.00 H new ATOM 243 N GLU A 27 5.976 3.501 7.247 1.00 0.00 N ATOM 244 CA GLU A 27 5.722 2.496 8.272 1.00 0.00 C ATOM 245 C GLU A 27 6.692 1.328 8.128 1.00 0.00 C ATOM 246 O GLU A 27 7.161 0.773 9.121 1.00 0.00 O ATOM 247 CB GLU A 27 4.284 1.985 8.156 1.00 0.00 C ATOM 248 CG GLU A 27 3.991 1.013 9.302 1.00 0.00 C ATOM 249 CD GLU A 27 2.540 0.551 9.236 1.00 0.00 C ATOM 250 OE1 GLU A 27 1.771 1.176 8.525 1.00 0.00 O ATOM 251 OE2 GLU A 27 2.219 -0.422 9.899 1.00 0.00 O1- ATOM 0 H GLU A 27 5.194 3.670 6.614 1.00 0.00 H new ATOM 0 HA GLU A 27 5.867 2.955 9.250 1.00 0.00 H new ATOM 0 HB2 GLU A 27 3.586 2.822 8.188 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.141 1.487 7.197 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.658 0.153 9.240 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.184 1.498 10.259 1.00 0.00 H new ATOM 258 N LYS A 28 6.986 0.958 6.886 1.00 0.00 N ATOM 259 CA LYS A 28 7.901 -0.147 6.625 1.00 0.00 C ATOM 260 C LYS A 28 9.306 0.375 6.342 1.00 0.00 C ATOM 261 O LYS A 28 9.476 1.445 5.758 1.00 0.00 O ATOM 262 CB LYS A 28 7.406 -0.961 5.429 1.00 0.00 C ATOM 263 CG LYS A 28 6.094 -1.658 5.792 1.00 0.00 C ATOM 264 CD LYS A 28 5.601 -2.473 4.594 1.00 0.00 C ATOM 265 CE LYS A 28 4.295 -3.180 4.959 1.00 0.00 C ATOM 266 NZ LYS A 28 3.814 -3.968 3.790 1.00 0.00 N1+ ATOM 0 H LYS A 28 6.607 1.403 6.050 1.00 0.00 H new ATOM 0 HA LYS A 28 7.935 -0.783 7.509 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.257 -0.309 4.569 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.155 -1.699 5.143 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.242 -2.310 6.653 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.344 -0.920 6.077 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.445 -1.819 3.736 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.355 -3.205 4.304 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.451 -3.837 5.815 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.542 -2.448 5.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.922 -3.563 3.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.527 -3.937 3.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.657 -4.955 4.078 1.00 0.00 H new ATOM 280 N ARG A 29 10.310 -0.386 6.764 1.00 0.00 N ATOM 281 CA ARG A 29 11.697 0.013 6.554 1.00 0.00 C ATOM 282 C ARG A 29 12.005 0.104 5.063 1.00 0.00 C ATOM 283 O ARG A 29 12.657 1.046 4.610 1.00 0.00 O ATOM 284 CB ARG A 29 12.637 -0.998 7.213 1.00 0.00 C ATOM 285 CG ARG A 29 14.084 -0.522 7.072 1.00 0.00 C ATOM 286 CD ARG A 29 15.019 -1.515 7.762 1.00 0.00 C ATOM 287 NE ARG A 29 16.383 -0.997 7.775 1.00 0.00 N ATOM 288 CZ ARG A 29 17.204 -1.199 6.748 1.00 0.00 C ATOM 289 NH1 ARG A 29 16.790 -1.857 5.703 1.00 0.00 N ATOM 290 NH2 ARG A 29 18.421 -0.733 6.789 1.00 0.00 N1+ ATOM 0 H ARG A 29 10.191 -1.275 7.249 1.00 0.00 H new ATOM 0 HA ARG A 29 11.848 0.994 7.005 1.00 0.00 H new ATOM 0 HB2 ARG A 29 12.383 -1.113 8.267 1.00 0.00 H new ATOM 0 HB3 ARG A 29 12.519 -1.977 6.748 1.00 0.00 H new ATOM 0 HG2 ARG A 29 14.347 -0.431 6.018 1.00 0.00 H new ATOM 0 HG3 ARG A 29 14.197 0.468 7.515 1.00 0.00 H new ATOM 0 HD2 ARG A 29 14.681 -1.695 8.782 1.00 0.00 H new ATOM 0 HD3 ARG A 29 14.991 -2.473 7.243 1.00 0.00 H new ATOM 0 HE ARG A 29 16.712 -0.471 8.585 1.00 0.00 H new ATOM 0 HH11 ARG A 29 15.836 -2.217 5.672 1.00 0.00 H new ATOM 0 HH12 ARG A 29 17.419 -2.012 4.916 1.00 0.00 H new ATOM 0 HH21 ARG A 29 18.741 -0.215 7.607 1.00 0.00 H new ATOM 0 HH22 ARG A 29 19.053 -0.886 6.003 1.00 0.00 H new ATOM 304 N VAL A 30 11.535 -0.880 4.305 1.00 0.00 N ATOM 305 CA VAL A 30 11.771 -0.901 2.867 1.00 0.00 C ATOM 306 C VAL A 30 13.248 -0.653 2.567 1.00 0.00 C ATOM 307 O VAL A 30 13.628 0.429 2.119 1.00 0.00 O ATOM 308 CB VAL A 30 10.921 0.168 2.182 1.00 0.00 C ATOM 309 CG1 VAL A 30 11.306 0.259 0.704 1.00 0.00 C ATOM 310 CG2 VAL A 30 9.442 -0.211 2.298 1.00 0.00 C ATOM 0 H VAL A 30 10.992 -1.668 4.659 1.00 0.00 H new ATOM 0 HA VAL A 30 11.492 -1.883 2.484 1.00 0.00 H new ATOM 0 HB VAL A 30 11.092 1.132 2.662 1.00 0.00 H new ATOM 0 HG11 VAL A 30 10.699 1.022 0.216 1.00 0.00 H new ATOM 0 HG12 VAL A 30 12.360 0.524 0.618 1.00 0.00 H new ATOM 0 HG13 VAL A 30 11.134 -0.704 0.223 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.832 0.550 1.810 1.00 0.00 H new ATOM 0 HG22 VAL A 30 9.274 -1.174 1.816 1.00 0.00 H new ATOM 0 HG23 VAL A 30 9.165 -0.278 3.350 1.00 0.00 H new ATOM 320 N PRO A 31 14.078 -1.632 2.806 1.00 0.00 N ATOM 321 CA PRO A 31 15.544 -1.522 2.561 1.00 0.00 C ATOM 322 C PRO A 31 15.858 -0.960 1.178 1.00 0.00 C ATOM 323 O PRO A 31 15.172 -1.261 0.202 1.00 0.00 O ATOM 324 CB PRO A 31 16.038 -2.966 2.683 1.00 0.00 C ATOM 325 CG PRO A 31 15.041 -3.658 3.552 1.00 0.00 C ATOM 326 CD PRO A 31 13.706 -2.949 3.346 1.00 0.00 C ATOM 0 HA PRO A 31 16.024 -0.838 3.260 1.00 0.00 H new ATOM 0 HB2 PRO A 31 16.103 -3.442 1.705 1.00 0.00 H new ATOM 0 HB3 PRO A 31 17.035 -3.004 3.123 1.00 0.00 H new ATOM 0 HG2 PRO A 31 14.963 -4.712 3.287 1.00 0.00 H new ATOM 0 HG3 PRO A 31 15.344 -3.614 4.598 1.00 0.00 H new ATOM 0 HD2 PRO A 31 13.066 -3.497 2.654 1.00 0.00 H new ATOM 0 HD3 PRO A 31 13.156 -2.855 4.282 1.00 0.00 H new ATOM 334 N SER A 32 16.895 -0.129 1.108 1.00 0.00 N ATOM 335 CA SER A 32 17.287 0.484 -0.154 1.00 0.00 C ATOM 336 C SER A 32 17.760 -0.580 -1.138 1.00 0.00 C ATOM 337 O SER A 32 17.798 -0.348 -2.347 1.00 0.00 O ATOM 338 CB SER A 32 18.408 1.497 0.081 1.00 0.00 C ATOM 339 OG SER A 32 19.520 0.840 0.673 1.00 0.00 O ATOM 0 H SER A 32 17.474 0.133 1.906 1.00 0.00 H new ATOM 0 HA SER A 32 16.420 0.995 -0.573 1.00 0.00 H new ATOM 0 HB2 SER A 32 18.703 1.956 -0.863 1.00 0.00 H new ATOM 0 HB3 SER A 32 18.058 2.300 0.730 1.00 0.00 H new ATOM 0 HG SER A 32 20.240 1.487 0.823 1.00 0.00 H new ATOM 345 N ASN A 33 18.122 -1.746 -0.614 1.00 0.00 N ATOM 346 CA ASN A 33 18.590 -2.838 -1.453 1.00 0.00 C ATOM 347 C ASN A 33 17.494 -3.286 -2.418 1.00 0.00 C ATOM 348 O ASN A 33 17.756 -3.557 -3.589 1.00 0.00 O ATOM 349 CB ASN A 33 19.018 -4.018 -0.582 1.00 0.00 C ATOM 350 CG ASN A 33 20.372 -3.734 0.059 1.00 0.00 C ATOM 351 OD1 ASN A 33 21.098 -2.846 -0.387 1.00 0.00 O ATOM 352 ND2 ASN A 33 20.747 -4.422 1.104 1.00 0.00 N ATOM 0 H ASN A 33 18.100 -1.957 0.384 1.00 0.00 H new ATOM 0 HA ASN A 33 19.443 -2.484 -2.032 1.00 0.00 H new ATOM 0 HB2 ASN A 33 18.272 -4.198 0.192 1.00 0.00 H new ATOM 0 HB3 ASN A 33 19.076 -4.923 -1.186 1.00 0.00 H new ATOM 0 HD21 ASN A 33 21.642 -4.223 1.551 1.00 0.00 H new ATOM 0 HD22 ASN A 33 20.145 -5.158 1.473 1.00 0.00 H new ATOM 359 N ALA A 34 16.265 -3.352 -1.915 1.00 0.00 N ATOM 360 CA ALA A 34 15.136 -3.763 -2.742 1.00 0.00 C ATOM 361 C ALA A 34 14.814 -2.689 -3.781 1.00 0.00 C ATOM 362 O ALA A 34 14.926 -1.496 -3.503 1.00 0.00 O ATOM 363 CB ALA A 34 13.908 -4.011 -1.862 1.00 0.00 C ATOM 0 H ALA A 34 16.027 -3.129 -0.949 1.00 0.00 H new ATOM 0 HA ALA A 34 15.403 -4.684 -3.260 1.00 0.00 H new ATOM 0 HB1 ALA A 34 13.069 -4.318 -2.486 1.00 0.00 H new ATOM 0 HB2 ALA A 34 14.130 -4.798 -1.141 1.00 0.00 H new ATOM 0 HB3 ALA A 34 13.650 -3.095 -1.331 1.00 0.00 H new ATOM 369 N SER A 35 14.410 -3.118 -4.976 1.00 0.00 N ATOM 370 CA SER A 35 14.073 -2.195 -6.040 1.00 0.00 C ATOM 371 C SER A 35 12.590 -1.851 -5.997 1.00 0.00 C ATOM 372 O SER A 35 11.883 -2.209 -5.059 1.00 0.00 O ATOM 373 CB SER A 35 14.424 -2.811 -7.394 1.00 0.00 C ATOM 374 OG SER A 35 13.318 -3.567 -7.864 1.00 0.00 O ATOM 0 H SER A 35 14.310 -4.102 -5.224 1.00 0.00 H new ATOM 0 HA SER A 35 14.648 -1.279 -5.902 1.00 0.00 H new ATOM 0 HB2 SER A 35 14.675 -2.028 -8.109 1.00 0.00 H new ATOM 0 HB3 SER A 35 15.302 -3.449 -7.300 1.00 0.00 H new ATOM 0 HG SER A 35 13.538 -3.963 -8.733 1.00 0.00 H new ATOM 380 N TRP A 36 12.133 -1.155 -7.020 1.00 0.00 N ATOM 381 CA TRP A 36 10.726 -0.758 -7.104 1.00 0.00 C ATOM 382 C TRP A 36 9.831 -1.986 -7.225 1.00 0.00 C ATOM 383 O TRP A 36 8.771 -2.057 -6.605 1.00 0.00 O ATOM 384 CB TRP A 36 10.502 0.158 -8.311 1.00 0.00 C ATOM 385 CG TRP A 36 11.165 1.476 -8.067 1.00 0.00 C ATOM 386 CD1 TRP A 36 12.361 1.847 -8.575 1.00 0.00 C ATOM 387 CD2 TRP A 36 10.691 2.600 -7.270 1.00 0.00 C ATOM 388 NE1 TRP A 36 12.655 3.127 -8.138 1.00 0.00 N ATOM 389 CE2 TRP A 36 11.657 3.633 -7.330 1.00 0.00 C ATOM 390 CE3 TRP A 36 9.531 2.819 -6.504 1.00 0.00 C ATOM 391 CZ2 TRP A 36 11.475 4.843 -6.660 1.00 0.00 C ATOM 392 CZ3 TRP A 36 9.346 4.036 -5.827 1.00 0.00 C ATOM 393 CH2 TRP A 36 10.318 5.045 -5.903 1.00 0.00 C ATOM 0 H TRP A 36 12.707 -0.850 -7.806 1.00 0.00 H new ATOM 0 HA TRP A 36 10.470 -0.219 -6.192 1.00 0.00 H new ATOM 0 HB2 TRP A 36 10.907 -0.304 -9.211 1.00 0.00 H new ATOM 0 HB3 TRP A 36 9.435 0.301 -8.479 1.00 0.00 H new ATOM 0 HD1 TRP A 36 12.985 1.243 -9.217 1.00 0.00 H new ATOM 0 HE1 TRP A 36 13.505 3.634 -8.383 1.00 0.00 H new ATOM 0 HE3 TRP A 36 8.779 2.047 -6.436 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 12.224 5.619 -6.726 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 8.451 4.196 -5.245 1.00 0.00 H new ATOM 0 HH2 TRP A 36 10.172 5.977 -5.377 1.00 0.00 H new ATOM 404 N GLU A 37 10.265 -2.952 -8.027 1.00 0.00 N ATOM 405 CA GLU A 37 9.491 -4.174 -8.222 1.00 0.00 C ATOM 406 C GLU A 37 9.366 -4.943 -6.912 1.00 0.00 C ATOM 407 O GLU A 37 8.282 -5.404 -6.555 1.00 0.00 O ATOM 408 CB GLU A 37 10.169 -5.057 -9.271 1.00 0.00 C ATOM 409 CG GLU A 37 10.086 -4.381 -10.642 1.00 0.00 C ATOM 410 CD GLU A 37 10.836 -5.210 -11.678 1.00 0.00 C ATOM 411 OE1 GLU A 37 11.358 -6.251 -11.311 1.00 0.00 O1- ATOM 412 OE2 GLU A 37 10.879 -4.793 -12.824 1.00 0.00 O ATOM 0 H GLU A 37 11.141 -2.915 -8.549 1.00 0.00 H new ATOM 0 HA GLU A 37 8.494 -3.900 -8.566 1.00 0.00 H new ATOM 0 HB2 GLU A 37 11.211 -5.226 -9.000 1.00 0.00 H new ATOM 0 HB3 GLU A 37 9.686 -6.034 -9.306 1.00 0.00 H new ATOM 0 HG2 GLU A 37 9.043 -4.269 -10.939 1.00 0.00 H new ATOM 0 HG3 GLU A 37 10.511 -3.379 -10.589 1.00 0.00 H new ATOM 419 N GLN A 38 10.477 -5.069 -6.196 1.00 0.00 N ATOM 420 CA GLN A 38 10.477 -5.779 -4.923 1.00 0.00 C ATOM 421 C GLN A 38 9.687 -5.001 -3.875 1.00 0.00 C ATOM 422 O GLN A 38 8.951 -5.584 -3.080 1.00 0.00 O ATOM 423 CB GLN A 38 11.913 -5.981 -4.434 1.00 0.00 C ATOM 424 CG GLN A 38 12.628 -6.968 -5.356 1.00 0.00 C ATOM 425 CD GLN A 38 14.088 -7.120 -4.938 1.00 0.00 C ATOM 426 OE1 GLN A 38 14.857 -6.163 -5.007 1.00 0.00 O ATOM 427 NE2 GLN A 38 14.513 -8.270 -4.491 1.00 0.00 N ATOM 0 H GLN A 38 11.383 -4.692 -6.473 1.00 0.00 H new ATOM 0 HA GLN A 38 10.005 -6.750 -5.072 1.00 0.00 H new ATOM 0 HB2 GLN A 38 12.442 -5.028 -4.422 1.00 0.00 H new ATOM 0 HB3 GLN A 38 11.911 -6.357 -3.411 1.00 0.00 H new ATOM 0 HG2 GLN A 38 12.129 -7.937 -5.320 1.00 0.00 H new ATOM 0 HG3 GLN A 38 12.572 -6.619 -6.387 1.00 0.00 H new ATOM 0 HE21 GLN A 38 13.874 -9.063 -4.434 1.00 0.00 H new ATOM 0 HE22 GLN A 38 15.484 -8.376 -4.198 1.00 0.00 H new ATOM 436 N ALA A 39 9.849 -3.681 -3.878 1.00 0.00 N ATOM 437 CA ALA A 39 9.151 -2.833 -2.918 1.00 0.00 C ATOM 438 C ALA A 39 7.642 -2.954 -3.094 1.00 0.00 C ATOM 439 O ALA A 39 6.894 -3.000 -2.117 1.00 0.00 O ATOM 440 CB ALA A 39 9.573 -1.375 -3.109 1.00 0.00 C ATOM 0 H ALA A 39 10.453 -3.179 -4.529 1.00 0.00 H new ATOM 0 HA ALA A 39 9.415 -3.160 -1.912 1.00 0.00 H new ATOM 0 HB1 ALA A 39 9.048 -0.747 -2.389 1.00 0.00 H new ATOM 0 HB2 ALA A 39 10.648 -1.284 -2.954 1.00 0.00 H new ATOM 0 HB3 ALA A 39 9.324 -1.054 -4.120 1.00 0.00 H new ATOM 446 N MET A 40 7.199 -3.009 -4.347 1.00 0.00 N ATOM 447 CA MET A 40 5.775 -3.130 -4.638 1.00 0.00 C ATOM 448 C MET A 40 5.231 -4.460 -4.125 1.00 0.00 C ATOM 449 O MET A 40 4.132 -4.529 -3.589 1.00 0.00 O ATOM 450 CB MET A 40 5.539 -3.031 -6.145 1.00 0.00 C ATOM 451 CG MET A 40 5.667 -1.574 -6.589 1.00 0.00 C ATOM 452 SD MET A 40 5.540 -1.480 -8.392 1.00 0.00 S ATOM 453 CE MET A 40 3.819 -2.025 -8.529 1.00 0.00 C ATOM 0 H MET A 40 7.800 -2.972 -5.170 1.00 0.00 H new ATOM 0 HA MET A 40 5.253 -2.318 -4.133 1.00 0.00 H new ATOM 0 HB2 MET A 40 6.262 -3.649 -6.678 1.00 0.00 H new ATOM 0 HB3 MET A 40 4.549 -3.412 -6.394 1.00 0.00 H new ATOM 0 HG2 MET A 40 4.885 -0.972 -6.127 1.00 0.00 H new ATOM 0 HG3 MET A 40 6.622 -1.165 -6.259 1.00 0.00 H new ATOM 0 HE1 MET A 40 3.376 -1.609 -9.434 1.00 0.00 H new ATOM 0 HE2 MET A 40 3.785 -3.113 -8.576 1.00 0.00 H new ATOM 0 HE3 MET A 40 3.258 -1.681 -7.660 1.00 0.00 H new ATOM 463 N LYS A 41 6.012 -5.515 -4.294 1.00 0.00 N ATOM 464 CA LYS A 41 5.603 -6.838 -3.842 1.00 0.00 C ATOM 465 C LYS A 41 5.537 -6.895 -2.318 1.00 0.00 C ATOM 466 O LYS A 41 4.707 -7.602 -1.746 1.00 0.00 O ATOM 467 CB LYS A 41 6.581 -7.896 -4.354 1.00 0.00 C ATOM 468 CG LYS A 41 6.441 -8.026 -5.872 1.00 0.00 C ATOM 469 CD LYS A 41 7.437 -9.064 -6.390 1.00 0.00 C ATOM 470 CE LYS A 41 7.292 -9.199 -7.907 1.00 0.00 C ATOM 471 NZ LYS A 41 8.271 -10.203 -8.412 1.00 0.00 N1+ ATOM 0 H LYS A 41 6.929 -5.483 -4.739 1.00 0.00 H new ATOM 0 HA LYS A 41 4.610 -7.041 -4.242 1.00 0.00 H new ATOM 0 HB2 LYS A 41 7.603 -7.618 -4.095 1.00 0.00 H new ATOM 0 HB3 LYS A 41 6.380 -8.855 -3.876 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.424 -8.322 -6.130 1.00 0.00 H new ATOM 0 HG3 LYS A 41 6.623 -7.063 -6.348 1.00 0.00 H new ATOM 0 HD2 LYS A 41 8.454 -8.765 -6.137 1.00 0.00 H new ATOM 0 HD3 LYS A 41 7.258 -10.026 -5.910 1.00 0.00 H new ATOM 0 HE2 LYS A 41 6.277 -9.506 -8.160 1.00 0.00 H new ATOM 0 HE3 LYS A 41 7.463 -8.235 -8.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 8.173 -10.295 -9.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 9.237 -9.892 -8.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 8.088 -11.123 -7.963 1.00 0.00 H new ATOM 485 N MET A 42 6.445 -6.173 -1.667 1.00 0.00 N ATOM 486 CA MET A 42 6.498 -6.172 -0.210 1.00 0.00 C ATOM 487 C MET A 42 5.202 -5.639 0.390 1.00 0.00 C ATOM 488 O MET A 42 4.666 -6.213 1.338 1.00 0.00 O ATOM 489 CB MET A 42 7.668 -5.304 0.265 1.00 0.00 C ATOM 490 CG MET A 42 8.978 -6.079 0.118 1.00 0.00 C ATOM 491 SD MET A 42 10.369 -4.996 0.529 1.00 0.00 S ATOM 492 CE MET A 42 9.974 -4.765 2.280 1.00 0.00 C ATOM 0 H MET A 42 7.147 -5.587 -2.120 1.00 0.00 H new ATOM 0 HA MET A 42 6.636 -7.201 0.122 1.00 0.00 H new ATOM 0 HB2 MET A 42 7.711 -4.384 -0.318 1.00 0.00 H new ATOM 0 HB3 MET A 42 7.520 -5.015 1.306 1.00 0.00 H new ATOM 0 HG2 MET A 42 8.974 -6.949 0.775 1.00 0.00 H new ATOM 0 HG3 MET A 42 9.081 -6.450 -0.902 1.00 0.00 H new ATOM 0 HE1 MET A 42 10.883 -4.519 2.829 1.00 0.00 H new ATOM 0 HE2 MET A 42 9.255 -3.953 2.387 1.00 0.00 H new ATOM 0 HE3 MET A 42 9.545 -5.684 2.681 1.00 0.00 H new ATOM 502 N ILE A 43 4.707 -4.541 -0.167 1.00 0.00 N ATOM 503 CA ILE A 43 3.472 -3.939 0.321 1.00 0.00 C ATOM 504 C ILE A 43 2.263 -4.782 -0.066 1.00 0.00 C ATOM 505 O ILE A 43 1.243 -4.773 0.623 1.00 0.00 O ATOM 506 CB ILE A 43 3.323 -2.526 -0.243 1.00 0.00 C ATOM 507 CG1 ILE A 43 3.415 -2.579 -1.766 1.00 0.00 C ATOM 508 CG2 ILE A 43 4.440 -1.634 0.303 1.00 0.00 C ATOM 509 CD1 ILE A 43 3.051 -1.216 -2.352 1.00 0.00 C ATOM 0 H ILE A 43 5.138 -4.052 -0.951 1.00 0.00 H new ATOM 0 HA ILE A 43 3.522 -3.892 1.409 1.00 0.00 H new ATOM 0 HB ILE A 43 2.357 -2.117 0.053 1.00 0.00 H new ATOM 0 HG12 ILE A 43 4.424 -2.858 -2.069 1.00 0.00 H new ATOM 0 HG13 ILE A 43 2.742 -3.344 -2.154 1.00 0.00 H new ATOM 0 HG21 ILE A 43 4.332 -0.627 -0.100 1.00 0.00 H new ATOM 0 HG22 ILE A 43 4.378 -1.598 1.391 1.00 0.00 H new ATOM 0 HG23 ILE A 43 5.407 -2.041 0.008 1.00 0.00 H new ATOM 0 HD11 ILE A 43 3.118 -1.258 -3.439 1.00 0.00 H new ATOM 0 HD12 ILE A 43 2.034 -0.955 -2.061 1.00 0.00 H new ATOM 0 HD13 ILE A 43 3.741 -0.462 -1.975 1.00 0.00 H new ATOM 521 N ILE A 44 2.385 -5.508 -1.168 1.00 0.00 N ATOM 522 CA ILE A 44 1.300 -6.359 -1.639 1.00 0.00 C ATOM 523 C ILE A 44 1.012 -7.470 -0.638 1.00 0.00 C ATOM 524 O ILE A 44 -0.145 -7.787 -0.365 1.00 0.00 O ATOM 525 CB ILE A 44 1.650 -6.961 -2.996 1.00 0.00 C ATOM 526 CG1 ILE A 44 1.417 -5.919 -4.095 1.00 0.00 C ATOM 527 CG2 ILE A 44 0.773 -8.183 -3.257 1.00 0.00 C ATOM 528 CD1 ILE A 44 2.049 -6.401 -5.401 1.00 0.00 C ATOM 0 H ILE A 44 3.221 -5.526 -1.752 1.00 0.00 H new ATOM 0 HA ILE A 44 0.406 -5.744 -1.742 1.00 0.00 H new ATOM 0 HB ILE A 44 2.698 -7.262 -2.998 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.348 -5.756 -4.235 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.850 -4.963 -3.801 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.025 -8.611 -4.227 1.00 0.00 H new ATOM 0 HG22 ILE A 44 0.943 -8.926 -2.477 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.276 -7.886 -3.253 1.00 0.00 H new ATOM 0 HD11 ILE A 44 1.882 -5.659 -6.182 1.00 0.00 H new ATOM 0 HD12 ILE A 44 3.120 -6.542 -5.257 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.596 -7.347 -5.697 1.00 0.00 H new ATOM 540 N ASN A 45 2.073 -8.064 -0.102 1.00 0.00 N ATOM 541 CA ASN A 45 1.919 -9.145 0.864 1.00 0.00 C ATOM 542 C ASN A 45 1.155 -8.658 2.087 1.00 0.00 C ATOM 543 O ASN A 45 0.285 -9.361 2.602 1.00 0.00 O ATOM 544 CB ASN A 45 3.297 -9.657 1.292 1.00 0.00 C ATOM 545 CG ASN A 45 3.873 -10.569 0.214 1.00 0.00 C ATOM 546 OD1 ASN A 45 3.101 -11.444 -0.369 1.00 0.00 O flip ATOM 547 ND2 ASN A 45 5.060 -10.483 -0.102 1.00 0.00 N flip ATOM 0 H ASN A 45 3.039 -7.818 -0.317 1.00 0.00 H new ATOM 0 HA ASN A 45 1.358 -9.954 0.396 1.00 0.00 H new ATOM 0 HB2 ASN A 45 3.969 -8.816 1.465 1.00 0.00 H new ATOM 0 HB3 ASN A 45 3.216 -10.200 2.234 1.00 0.00 H new ATOM 0 HD21 ASN A 45 5.661 -9.798 0.356 1.00 0.00 H new ATOM 0 HD22 ASN A 45 5.442 -11.097 -0.821 1.00 0.00 H new ATOM 554 N ASP A 46 1.482 -7.445 2.539 1.00 0.00 N ATOM 555 CA ASP A 46 0.827 -6.867 3.694 1.00 0.00 C ATOM 556 C ASP A 46 -0.699 -7.045 3.590 1.00 0.00 C ATOM 557 O ASP A 46 -1.343 -6.397 2.761 1.00 0.00 O ATOM 558 CB ASP A 46 1.159 -5.392 3.824 1.00 0.00 C ATOM 559 CG ASP A 46 1.832 -5.138 5.175 1.00 0.00 C ATOM 560 OD1 ASP A 46 2.908 -5.675 5.391 1.00 0.00 O ATOM 561 OD2 ASP A 46 1.265 -4.409 5.972 1.00 0.00 O1- ATOM 0 H ASP A 46 2.197 -6.852 2.117 1.00 0.00 H new ATOM 0 HA ASP A 46 1.191 -7.387 4.580 1.00 0.00 H new ATOM 0 HB2 ASP A 46 1.819 -5.084 3.013 1.00 0.00 H new ATOM 0 HB3 ASP A 46 0.251 -4.795 3.740 1.00 0.00 H new ATOM 566 N PRO A 47 -1.284 -7.900 4.394 1.00 0.00 N ATOM 567 CA PRO A 47 -2.752 -8.153 4.368 1.00 0.00 C ATOM 568 C PRO A 47 -3.561 -6.859 4.352 1.00 0.00 C ATOM 569 O PRO A 47 -4.628 -6.793 3.743 1.00 0.00 O ATOM 570 CB PRO A 47 -2.997 -8.927 5.666 1.00 0.00 C ATOM 571 CG PRO A 47 -1.703 -9.597 5.984 1.00 0.00 C ATOM 572 CD PRO A 47 -0.611 -8.727 5.410 1.00 0.00 C ATOM 0 HA PRO A 47 -3.062 -8.690 3.471 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -3.300 -8.257 6.471 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -3.796 -9.657 5.542 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -1.581 -9.711 7.061 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -1.669 -10.597 5.552 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -0.151 -8.109 6.181 1.00 0.00 H new ATOM 0 HD3 PRO A 47 0.183 -9.329 4.968 1.00 0.00 H new ATOM 580 N ARG A 48 -3.049 -5.834 5.021 1.00 0.00 N ATOM 581 CA ARG A 48 -3.734 -4.548 5.071 1.00 0.00 C ATOM 582 C ARG A 48 -3.854 -3.946 3.674 1.00 0.00 C ATOM 583 O ARG A 48 -4.826 -3.254 3.366 1.00 0.00 O ATOM 584 CB ARG A 48 -2.971 -3.585 5.980 1.00 0.00 C ATOM 585 CG ARG A 48 -3.114 -4.032 7.436 1.00 0.00 C ATOM 586 CD ARG A 48 -2.306 -3.100 8.340 1.00 0.00 C ATOM 587 NE ARG A 48 -2.445 -3.504 9.735 1.00 0.00 N ATOM 588 CZ ARG A 48 -1.749 -2.907 10.696 1.00 0.00 C ATOM 589 NH1 ARG A 48 -0.927 -1.937 10.400 1.00 0.00 N ATOM 590 NH2 ARG A 48 -1.899 -3.279 11.937 1.00 0.00 N1+ ATOM 0 H ARG A 48 -2.168 -5.867 5.533 1.00 0.00 H new ATOM 0 HA ARG A 48 -4.735 -4.708 5.470 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -1.918 -3.560 5.698 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -3.357 -2.573 5.860 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -4.164 -4.020 7.729 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -2.764 -5.058 7.548 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -1.255 -3.122 8.051 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -2.650 -2.073 8.215 1.00 0.00 H new ATOM 0 HE ARG A 48 -3.088 -4.258 9.977 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -0.819 -1.638 9.431 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -0.392 -1.478 11.138 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -2.551 -4.028 12.170 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -1.365 -2.821 12.675 1.00 0.00 H new ATOM 604 N TYR A 49 -2.856 -4.204 2.835 1.00 0.00 N ATOM 605 CA TYR A 49 -2.857 -3.676 1.476 1.00 0.00 C ATOM 606 C TYR A 49 -4.072 -4.181 0.705 1.00 0.00 C ATOM 607 O TYR A 49 -4.740 -3.415 0.011 1.00 0.00 O ATOM 608 CB TYR A 49 -1.577 -4.094 0.751 1.00 0.00 C ATOM 609 CG TYR A 49 -1.629 -3.620 -0.680 1.00 0.00 C ATOM 610 CD1 TYR A 49 -1.438 -2.263 -0.973 1.00 0.00 C ATOM 611 CD2 TYR A 49 -1.865 -4.532 -1.714 1.00 0.00 C ATOM 612 CE1 TYR A 49 -1.484 -1.821 -2.299 1.00 0.00 C ATOM 613 CE2 TYR A 49 -1.910 -4.090 -3.042 1.00 0.00 C ATOM 614 CZ TYR A 49 -1.720 -2.734 -3.335 1.00 0.00 C ATOM 615 OH TYR A 49 -1.767 -2.298 -4.642 1.00 0.00 O ATOM 0 H TYR A 49 -2.042 -4.771 3.070 1.00 0.00 H new ATOM 0 HA TYR A 49 -2.903 -2.588 1.529 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -0.707 -3.671 1.254 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -1.467 -5.178 0.782 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -1.255 -1.559 -0.175 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -2.013 -5.578 -1.488 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -1.337 -0.775 -2.525 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -2.091 -4.795 -3.840 1.00 0.00 H new ATOM 0 HH TYR A 49 -1.939 -3.059 -5.235 1.00 0.00 H new ATOM 625 N SER A 50 -4.350 -5.474 0.829 1.00 0.00 N ATOM 626 CA SER A 50 -5.484 -6.071 0.134 1.00 0.00 C ATOM 627 C SER A 50 -6.785 -5.390 0.554 1.00 0.00 C ATOM 628 O SER A 50 -7.651 -5.120 -0.277 1.00 0.00 O ATOM 629 CB SER A 50 -5.567 -7.564 0.454 1.00 0.00 C ATOM 630 OG SER A 50 -5.703 -7.737 1.858 1.00 0.00 O ATOM 0 H SER A 50 -3.810 -6.125 1.400 1.00 0.00 H new ATOM 0 HA SER A 50 -5.341 -5.936 -0.938 1.00 0.00 H new ATOM 0 HB2 SER A 50 -6.416 -8.012 -0.063 1.00 0.00 H new ATOM 0 HB3 SER A 50 -4.672 -8.074 0.098 1.00 0.00 H new ATOM 0 HG SER A 50 -4.856 -7.515 2.298 1.00 0.00 H new ATOM 636 N ALA A 51 -6.908 -5.106 1.846 1.00 0.00 N ATOM 637 CA ALA A 51 -8.101 -4.446 2.363 1.00 0.00 C ATOM 638 C ALA A 51 -8.212 -3.029 1.808 1.00 0.00 C ATOM 639 O ALA A 51 -9.310 -2.540 1.541 1.00 0.00 O ATOM 640 CB ALA A 51 -8.054 -4.400 3.891 1.00 0.00 C ATOM 0 H ALA A 51 -6.202 -5.321 2.550 1.00 0.00 H new ATOM 0 HA ALA A 51 -8.975 -5.016 2.047 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -8.949 -3.905 4.268 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -8.008 -5.416 4.284 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -7.171 -3.846 4.211 1.00 0.00 H new ATOM 646 N LEU A 52 -7.068 -2.373 1.643 1.00 0.00 N ATOM 647 CA LEU A 52 -7.050 -1.011 1.124 1.00 0.00 C ATOM 648 C LEU A 52 -7.624 -0.969 -0.288 1.00 0.00 C ATOM 649 O LEU A 52 -8.400 -0.075 -0.626 1.00 0.00 O ATOM 650 CB LEU A 52 -5.615 -0.477 1.110 1.00 0.00 C ATOM 651 CG LEU A 52 -5.606 0.949 0.556 1.00 0.00 C ATOM 652 CD1 LEU A 52 -4.687 1.824 1.412 1.00 0.00 C ATOM 653 CD2 LEU A 52 -5.092 0.934 -0.886 1.00 0.00 C ATOM 0 H LEU A 52 -6.149 -2.759 1.859 1.00 0.00 H new ATOM 0 HA LEU A 52 -7.664 -0.386 1.772 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -5.201 -0.489 2.118 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -4.982 -1.120 0.498 1.00 0.00 H new ATOM 0 HG LEU A 52 -6.619 1.352 0.578 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.681 2.840 1.017 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -5.050 1.836 2.440 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.675 1.420 1.389 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -5.086 1.950 -1.281 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -4.080 0.530 -0.907 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -5.744 0.311 -1.498 1.00 0.00 H new ATOM 665 N ALA A 53 -7.236 -1.940 -1.109 1.00 0.00 N ATOM 666 CA ALA A 53 -7.720 -2.001 -2.484 1.00 0.00 C ATOM 667 C ALA A 53 -9.228 -2.226 -2.511 1.00 0.00 C ATOM 668 O ALA A 53 -9.937 -1.645 -3.333 1.00 0.00 O ATOM 669 CB ALA A 53 -7.020 -3.139 -3.232 1.00 0.00 C ATOM 0 H ALA A 53 -6.594 -2.689 -0.850 1.00 0.00 H new ATOM 0 HA ALA A 53 -7.496 -1.052 -2.972 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -7.386 -3.179 -4.258 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -5.944 -2.964 -3.237 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -7.231 -4.085 -2.734 1.00 0.00 H new ATOM 675 N LYS A 54 -9.713 -3.068 -1.605 1.00 0.00 N ATOM 676 CA LYS A 54 -11.139 -3.363 -1.533 1.00 0.00 C ATOM 677 C LYS A 54 -11.928 -2.103 -1.188 1.00 0.00 C ATOM 678 O LYS A 54 -12.975 -1.833 -1.775 1.00 0.00 O ATOM 679 CB LYS A 54 -11.398 -4.437 -0.474 1.00 0.00 C ATOM 680 CG LYS A 54 -12.876 -4.829 -0.496 1.00 0.00 C ATOM 681 CD LYS A 54 -13.120 -5.959 0.506 1.00 0.00 C ATOM 682 CE LYS A 54 -14.595 -6.362 0.472 1.00 0.00 C ATOM 683 NZ LYS A 54 -14.829 -7.479 1.430 1.00 0.00 N1+ ATOM 0 H LYS A 54 -9.143 -3.556 -0.914 1.00 0.00 H new ATOM 0 HA LYS A 54 -11.466 -3.728 -2.506 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -10.776 -5.311 -0.667 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -11.125 -4.063 0.513 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -13.495 -3.967 -0.246 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -13.163 -5.149 -1.498 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -12.492 -6.816 0.263 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -12.844 -5.635 1.509 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -15.222 -5.509 0.732 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -14.876 -6.669 -0.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -15.832 -7.752 1.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -14.242 -8.294 1.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -14.577 -7.171 2.391 1.00 0.00 H new ATOM 697 N LEU A 55 -11.416 -1.335 -0.231 1.00 0.00 N ATOM 698 CA LEU A 55 -12.082 -0.107 0.185 1.00 0.00 C ATOM 699 C LEU A 55 -13.589 -0.318 0.287 1.00 0.00 C ATOM 700 O LEU A 55 -14.376 0.568 -0.046 1.00 0.00 O ATOM 701 CB LEU A 55 -11.788 1.011 -0.820 1.00 0.00 C ATOM 702 CG LEU A 55 -11.597 2.333 -0.073 1.00 0.00 C ATOM 703 CD1 LEU A 55 -10.185 2.390 0.516 1.00 0.00 C ATOM 704 CD2 LEU A 55 -11.788 3.498 -1.046 1.00 0.00 C ATOM 0 H LEU A 55 -10.550 -1.539 0.267 1.00 0.00 H new ATOM 0 HA LEU A 55 -11.701 0.175 1.167 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -10.892 0.773 -1.393 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -12.608 1.099 -1.532 1.00 0.00 H new ATOM 0 HG LEU A 55 -12.329 2.404 0.732 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -10.050 3.332 1.048 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -10.046 1.560 1.208 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -9.452 2.319 -0.288 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -11.652 4.441 -0.516 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -11.055 3.425 -1.850 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -12.793 3.460 -1.467 1.00 0.00 H new ATOM 716 N SER A 56 -13.984 -1.498 0.752 1.00 0.00 N ATOM 717 CA SER A 56 -15.400 -1.816 0.895 1.00 0.00 C ATOM 718 C SER A 56 -15.632 -2.692 2.122 1.00 0.00 C ATOM 719 O SER A 56 -14.741 -3.426 2.549 1.00 0.00 O ATOM 720 CB SER A 56 -15.901 -2.539 -0.354 1.00 0.00 C ATOM 721 OG SER A 56 -17.037 -1.857 -0.869 1.00 0.00 O ATOM 0 H SER A 56 -13.349 -2.245 1.034 1.00 0.00 H new ATOM 0 HA SER A 56 -15.952 -0.884 1.020 1.00 0.00 H new ATOM 0 HB2 SER A 56 -15.113 -2.577 -1.107 1.00 0.00 H new ATOM 0 HB3 SER A 56 -16.160 -3.570 -0.112 1.00 0.00 H new ATOM 0 HG SER A 56 -17.359 -2.318 -1.671 1.00 0.00 H new