USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 240 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 11 SER OG : rot -87:sc= 1.3 USER MOD Set 1.2: A 13 GLN : amide:sc= 0.532 K(o=1.8,f=0.93) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 1.21 (180deg=1.21) USER MOD Single : A 27 LYS NZ :NH3+ 175:sc= 1.2 (180deg=1.14) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 9:sc= 0.911 USER MOD Single : A 37 HIS : no HD1:sc= -0.339 X(o=-0.34,f=0) USER MOD ----------------------------------------------------------------- ATOM 40 N GLY A 4 8.192 -17.457 -1.883 1.00 0.00 N ATOM 41 CA GLY A 4 9.004 -16.326 -2.240 1.00 0.00 C ATOM 42 C GLY A 4 8.737 -15.860 -3.646 1.00 0.00 C ATOM 43 O GLY A 4 9.631 -15.340 -4.317 1.00 0.00 O ATOM 0 HA2 GLY A 4 8.812 -15.509 -1.545 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.057 -16.590 -2.139 1.00 0.00 H new ATOM 47 N THR A 5 7.530 -16.057 -4.107 1.00 0.00 N ATOM 48 CA THR A 5 7.152 -15.597 -5.408 1.00 0.00 C ATOM 49 C THR A 5 6.130 -14.462 -5.237 1.00 0.00 C ATOM 50 O THR A 5 5.098 -14.630 -4.582 1.00 0.00 O ATOM 51 CB THR A 5 6.616 -16.772 -6.318 1.00 0.00 C ATOM 52 OG1 THR A 5 6.347 -16.318 -7.656 1.00 0.00 O ATOM 53 CG2 THR A 5 5.360 -17.427 -5.748 1.00 0.00 C ATOM 0 H THR A 5 6.791 -16.537 -3.593 1.00 0.00 H new ATOM 0 HA THR A 5 8.026 -15.211 -5.933 1.00 0.00 H new ATOM 0 HB THR A 5 7.410 -17.519 -6.341 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.019 -17.067 -8.196 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.034 -18.228 -6.412 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.580 -17.839 -4.763 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.569 -16.682 -5.661 1.00 0.00 H new ATOM 61 N PHE A 6 6.454 -13.301 -5.749 1.00 0.00 N ATOM 62 CA PHE A 6 5.592 -12.132 -5.613 1.00 0.00 C ATOM 63 C PHE A 6 4.388 -12.249 -6.531 1.00 0.00 C ATOM 64 O PHE A 6 4.531 -12.371 -7.746 1.00 0.00 O ATOM 65 CB PHE A 6 6.373 -10.842 -5.893 1.00 0.00 C ATOM 66 CG PHE A 6 7.566 -10.649 -4.993 1.00 0.00 C ATOM 67 CD1 PHE A 6 7.397 -10.263 -3.676 1.00 0.00 C ATOM 68 CD2 PHE A 6 8.854 -10.854 -5.465 1.00 0.00 C ATOM 69 CE1 PHE A 6 8.485 -10.082 -2.845 1.00 0.00 C ATOM 70 CE2 PHE A 6 9.947 -10.674 -4.640 1.00 0.00 C ATOM 71 CZ PHE A 6 9.762 -10.288 -3.327 1.00 0.00 C ATOM 0 H PHE A 6 7.314 -13.130 -6.270 1.00 0.00 H new ATOM 0 HA PHE A 6 5.233 -12.088 -4.585 1.00 0.00 H new ATOM 0 HB2 PHE A 6 6.709 -10.849 -6.930 1.00 0.00 H new ATOM 0 HB3 PHE A 6 5.702 -9.990 -5.780 1.00 0.00 H new ATOM 0 HD1 PHE A 6 6.401 -10.101 -3.292 1.00 0.00 H new ATOM 0 HD2 PHE A 6 9.004 -11.158 -6.490 1.00 0.00 H new ATOM 0 HE1 PHE A 6 8.337 -9.780 -1.819 1.00 0.00 H new ATOM 0 HE2 PHE A 6 10.945 -10.835 -5.021 1.00 0.00 H new ATOM 0 HZ PHE A 6 10.614 -10.148 -2.679 1.00 0.00 H new ATOM 81 N THR A 7 3.215 -12.250 -5.950 1.00 0.00 N ATOM 82 CA THR A 7 1.995 -12.405 -6.698 1.00 0.00 C ATOM 83 C THR A 7 1.122 -11.152 -6.565 1.00 0.00 C ATOM 84 O THR A 7 0.785 -10.730 -5.439 1.00 0.00 O ATOM 85 CB THR A 7 1.233 -13.634 -6.177 1.00 0.00 C ATOM 86 OG1 THR A 7 2.138 -14.754 -6.136 1.00 0.00 O ATOM 87 CG2 THR A 7 0.045 -13.972 -7.076 1.00 0.00 C ATOM 0 H THR A 7 3.080 -12.143 -4.945 1.00 0.00 H new ATOM 0 HA THR A 7 2.238 -12.545 -7.751 1.00 0.00 H new ATOM 0 HB THR A 7 0.849 -13.413 -5.181 1.00 0.00 H new ATOM 0 HG1 THR A 7 1.665 -15.545 -5.803 1.00 0.00 H new ATOM 0 HG21 THR A 7 -0.473 -14.846 -6.681 1.00 0.00 H new ATOM 0 HG22 THR A 7 -0.641 -13.126 -7.106 1.00 0.00 H new ATOM 0 HG23 THR A 7 0.401 -14.186 -8.084 1.00 0.00 H new ATOM 95 N SER A 8 0.773 -10.562 -7.700 1.00 0.00 N ATOM 96 CA SER A 8 -0.043 -9.367 -7.748 1.00 0.00 C ATOM 97 C SER A 8 -1.426 -9.627 -7.157 1.00 0.00 C ATOM 98 O SER A 8 -1.988 -10.712 -7.332 1.00 0.00 O ATOM 99 CB SER A 8 -0.176 -8.902 -9.191 1.00 0.00 C ATOM 100 OG SER A 8 1.103 -8.720 -9.776 1.00 0.00 O ATOM 0 H SER A 8 1.053 -10.906 -8.619 1.00 0.00 H new ATOM 0 HA SER A 8 0.440 -8.591 -7.155 1.00 0.00 H new ATOM 0 HB2 SER A 8 -0.743 -9.635 -9.764 1.00 0.00 H new ATOM 0 HB3 SER A 8 -0.735 -7.967 -9.228 1.00 0.00 H new ATOM 0 HG SER A 8 0.999 -8.423 -10.704 1.00 0.00 H new ATOM 106 N ASP A 9 -1.900 -8.661 -6.378 1.00 0.00 N ATOM 107 CA ASP A 9 -3.235 -8.631 -5.733 1.00 0.00 C ATOM 108 C ASP A 9 -3.287 -9.521 -4.503 1.00 0.00 C ATOM 109 O ASP A 9 -3.985 -9.232 -3.542 1.00 0.00 O ATOM 110 CB ASP A 9 -4.380 -8.929 -6.710 1.00 0.00 C ATOM 111 CG ASP A 9 -5.734 -8.765 -6.073 1.00 0.00 C ATOM 112 OD1 ASP A 9 -6.202 -7.609 -5.918 1.00 0.00 O ATOM 113 OD2 ASP A 9 -6.379 -9.777 -5.745 1.00 0.00 O ATOM 0 H ASP A 9 -1.348 -7.832 -6.160 1.00 0.00 H new ATOM 0 HA ASP A 9 -3.388 -7.605 -5.397 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -4.303 -8.264 -7.570 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -4.279 -9.947 -7.085 1.00 0.00 H new ATOM 118 N LEU A 10 -2.506 -10.564 -4.528 1.00 0.00 N ATOM 119 CA LEU A 10 -2.335 -11.461 -3.407 1.00 0.00 C ATOM 120 C LEU A 10 -1.536 -10.723 -2.345 1.00 0.00 C ATOM 121 O LEU A 10 -1.800 -10.836 -1.145 1.00 0.00 O ATOM 122 CB LEU A 10 -1.604 -12.725 -3.903 1.00 0.00 C ATOM 123 CG LEU A 10 -1.429 -13.914 -2.926 1.00 0.00 C ATOM 124 CD1 LEU A 10 -1.136 -15.178 -3.704 1.00 0.00 C ATOM 125 CD2 LEU A 10 -0.289 -13.672 -1.947 1.00 0.00 C ATOM 0 H LEU A 10 -1.955 -10.825 -5.346 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.287 -11.770 -2.977 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.138 -13.093 -4.779 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.611 -12.423 -4.238 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.358 -14.016 -2.364 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.014 -16.011 -3.012 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.963 -15.388 -4.382 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.220 -15.047 -4.279 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.197 -14.527 -1.278 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.642 -13.540 -2.498 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.495 -12.775 -1.363 1.00 0.00 H new ATOM 137 N SER A 11 -0.563 -9.956 -2.805 1.00 0.00 N ATOM 138 CA SER A 11 0.225 -9.103 -1.950 1.00 0.00 C ATOM 139 C SER A 11 -0.560 -7.820 -1.661 1.00 0.00 C ATOM 140 O SER A 11 -0.265 -7.080 -0.716 1.00 0.00 O ATOM 141 CB SER A 11 1.545 -8.794 -2.662 1.00 0.00 C ATOM 142 OG SER A 11 1.306 -8.320 -3.995 1.00 0.00 O ATOM 0 H SER A 11 -0.300 -9.911 -3.790 1.00 0.00 H new ATOM 0 HA SER A 11 0.440 -9.593 -1.000 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.100 -8.044 -2.099 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.164 -9.691 -2.695 1.00 0.00 H new ATOM 0 HG SER A 11 1.242 -9.083 -4.607 1.00 0.00 H new ATOM 148 N LYS A 12 -1.600 -7.621 -2.487 1.00 0.00 N ATOM 149 CA LYS A 12 -2.492 -6.488 -2.464 1.00 0.00 C ATOM 150 C LYS A 12 -1.739 -5.169 -2.390 1.00 0.00 C ATOM 151 O LYS A 12 -1.814 -4.392 -1.424 1.00 0.00 O ATOM 152 CB LYS A 12 -3.568 -6.639 -1.418 1.00 0.00 C ATOM 153 CG LYS A 12 -4.623 -5.552 -1.451 1.00 0.00 C ATOM 154 CD LYS A 12 -5.535 -5.597 -2.689 1.00 0.00 C ATOM 155 CE LYS A 12 -6.534 -6.749 -2.644 1.00 0.00 C ATOM 156 NZ LYS A 12 -7.487 -6.697 -3.783 1.00 0.00 N ATOM 0 H LYS A 12 -1.839 -8.289 -3.220 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.018 -6.464 -3.418 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.054 -7.606 -1.550 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.102 -6.648 -0.433 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.240 -5.632 -0.556 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.130 -4.581 -1.412 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.077 -4.655 -2.770 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.920 -5.689 -3.585 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.997 -7.697 -2.663 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.087 -6.714 -1.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.150 -7.496 -3.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.018 -5.803 -3.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.961 -6.756 -4.678 1.00 0.00 H new ATOM 170 N GLN A 13 -0.941 -5.000 -3.364 1.00 0.00 N ATOM 171 CA GLN A 13 -0.142 -3.826 -3.524 1.00 0.00 C ATOM 172 C GLN A 13 -0.796 -2.925 -4.530 1.00 0.00 C ATOM 173 O GLN A 13 -1.565 -3.392 -5.389 1.00 0.00 O ATOM 174 CB GLN A 13 1.268 -4.174 -3.976 1.00 0.00 C ATOM 175 CG GLN A 13 2.046 -5.003 -2.981 1.00 0.00 C ATOM 176 CD GLN A 13 3.433 -5.314 -3.471 1.00 0.00 C ATOM 177 OE1 GLN A 13 4.381 -4.570 -3.219 1.00 0.00 O ATOM 178 NE2 GLN A 13 3.572 -6.404 -4.165 1.00 0.00 N ATOM 0 H GLN A 13 -0.810 -5.689 -4.105 1.00 0.00 H new ATOM 0 HA GLN A 13 -0.066 -3.320 -2.562 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.212 -4.716 -4.920 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.814 -3.251 -4.170 1.00 0.00 H new ATOM 0 HG2 GLN A 13 2.108 -4.469 -2.033 1.00 0.00 H new ATOM 0 HG3 GLN A 13 1.512 -5.934 -2.788 1.00 0.00 H new ATOM 0 HE21 GLN A 13 2.763 -6.995 -4.353 1.00 0.00 H new ATOM 0 HE22 GLN A 13 4.491 -6.668 -4.521 1.00 0.00 H new ATOM 234 N GLU A 17 -1.965 5.499 -1.171 1.00 0.00 N ATOM 235 CA GLU A 17 -2.233 6.814 -0.856 1.00 0.00 C ATOM 236 C GLU A 17 -1.173 7.333 0.078 1.00 0.00 C ATOM 237 O GLU A 17 -0.396 6.590 0.670 1.00 0.00 O ATOM 238 CB GLU A 17 -3.613 6.916 -0.221 1.00 0.00 C ATOM 239 CG GLU A 17 -4.716 6.283 -1.063 1.00 0.00 C ATOM 240 CD GLU A 17 -6.035 6.205 -0.342 1.00 0.00 C ATOM 241 OE1 GLU A 17 -6.183 5.338 0.546 1.00 0.00 O ATOM 242 OE2 GLU A 17 -6.964 6.962 -0.674 1.00 0.00 O ATOM 0 HA GLU A 17 -2.224 7.421 -1.762 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.591 6.435 0.757 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.851 7.966 -0.054 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.843 6.860 -1.979 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.410 5.279 -1.358 1.00 0.00 H new ATOM 249 N ALA A 18 -1.150 8.593 0.122 1.00 0.00 N ATOM 250 CA ALA A 18 -0.241 9.468 0.900 1.00 0.00 C ATOM 251 C ALA A 18 1.262 9.272 0.579 1.00 0.00 C ATOM 252 O ALA A 18 2.110 9.942 1.153 1.00 0.00 O ATOM 253 CB ALA A 18 -0.497 9.324 2.402 1.00 0.00 C ATOM 0 H ALA A 18 -1.814 9.142 -0.423 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.479 10.485 0.587 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.182 9.976 2.951 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.527 9.604 2.624 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.329 8.290 2.702 1.00 0.00 H new ATOM 259 N VAL A 19 1.577 8.427 -0.386 1.00 0.00 N ATOM 260 CA VAL A 19 2.930 8.308 -0.859 1.00 0.00 C ATOM 261 C VAL A 19 2.995 8.925 -2.253 1.00 0.00 C ATOM 262 O VAL A 19 3.929 9.643 -2.598 1.00 0.00 O ATOM 263 CB VAL A 19 3.454 6.844 -0.826 1.00 0.00 C ATOM 264 CG1 VAL A 19 2.692 5.938 -1.756 1.00 0.00 C ATOM 265 CG2 VAL A 19 4.925 6.802 -1.122 1.00 0.00 C ATOM 0 H VAL A 19 0.908 7.815 -0.853 1.00 0.00 H new ATOM 0 HA VAL A 19 3.598 8.849 -0.188 1.00 0.00 H new ATOM 0 HB VAL A 19 3.289 6.468 0.184 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.098 4.928 -1.694 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.640 5.924 -1.470 1.00 0.00 H new ATOM 0 HG13 VAL A 19 2.785 6.304 -2.778 1.00 0.00 H new ATOM 0 HG21 VAL A 19 5.272 5.769 -1.094 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.109 7.220 -2.112 1.00 0.00 H new ATOM 0 HG23 VAL A 19 5.463 7.386 -0.375 1.00 0.00 H new ATOM 275 N ARG A 20 1.916 8.708 -3.006 1.00 0.00 N ATOM 276 CA ARG A 20 1.692 9.322 -4.315 1.00 0.00 C ATOM 277 C ARG A 20 1.593 10.839 -4.186 1.00 0.00 C ATOM 278 O ARG A 20 1.736 11.547 -5.139 1.00 0.00 O ATOM 279 CB ARG A 20 0.379 8.789 -4.891 1.00 0.00 C ATOM 280 CG ARG A 20 0.424 7.386 -5.492 1.00 0.00 C ATOM 281 CD ARG A 20 0.974 7.394 -6.913 1.00 0.00 C ATOM 282 NE ARG A 20 2.382 7.779 -7.010 1.00 0.00 N ATOM 283 CZ ARG A 20 2.933 8.350 -8.087 1.00 0.00 C ATOM 284 NH1 ARG A 20 2.161 8.684 -9.129 1.00 0.00 N ATOM 285 NH2 ARG A 20 4.247 8.592 -8.121 1.00 0.00 N ATOM 0 H ARG A 20 1.159 8.089 -2.717 1.00 0.00 H new ATOM 0 HA ARG A 20 2.528 9.076 -4.969 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.370 8.798 -4.100 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.038 9.480 -5.661 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.043 6.743 -4.867 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -0.579 6.959 -5.493 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.850 6.400 -7.344 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.379 8.080 -7.517 1.00 0.00 H new ATOM 0 HE ARG A 20 2.982 7.601 -6.205 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.158 8.503 -9.099 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.576 9.120 -9.952 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.833 8.341 -7.324 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.664 9.027 -8.944 1.00 0.00 H new ATOM 299 N CYS A 21 1.302 11.295 -2.985 1.00 0.00 N ATOM 300 CA CYS A 21 1.169 12.710 -2.683 1.00 0.00 C ATOM 301 C CYS A 21 2.390 13.211 -1.901 1.00 0.00 C ATOM 302 O CYS A 21 2.539 14.396 -1.677 1.00 0.00 O ATOM 303 CB CYS A 21 -0.125 12.954 -1.871 1.00 0.00 C ATOM 304 SG CYS A 21 -0.471 14.693 -1.433 1.00 0.00 S ATOM 0 H CYS A 21 1.149 10.688 -2.180 1.00 0.00 H new ATOM 0 HA CYS A 21 1.111 13.265 -3.620 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.969 12.568 -2.443 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.070 12.371 -0.951 1.00 0.00 H new ATOM 309 N PHE A 22 3.291 12.306 -1.544 1.00 0.00 N ATOM 310 CA PHE A 22 4.383 12.635 -0.624 1.00 0.00 C ATOM 311 C PHE A 22 5.326 13.668 -1.225 1.00 0.00 C ATOM 312 O PHE A 22 5.472 14.772 -0.698 1.00 0.00 O ATOM 313 CB PHE A 22 5.155 11.375 -0.257 1.00 0.00 C ATOM 314 CG PHE A 22 6.040 11.504 0.942 1.00 0.00 C ATOM 315 CD1 PHE A 22 7.334 11.984 0.835 1.00 0.00 C ATOM 316 CD2 PHE A 22 5.566 11.135 2.186 1.00 0.00 C ATOM 317 CE1 PHE A 22 8.137 12.096 1.948 1.00 0.00 C ATOM 318 CE2 PHE A 22 6.361 11.242 3.304 1.00 0.00 C ATOM 319 CZ PHE A 22 7.649 11.723 3.187 1.00 0.00 C ATOM 0 H PHE A 22 3.292 11.341 -1.873 1.00 0.00 H new ATOM 0 HA PHE A 22 3.944 13.065 0.276 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.443 10.569 -0.079 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.765 11.079 -1.110 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.718 12.274 -0.132 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.559 10.758 2.282 1.00 0.00 H new ATOM 0 HE1 PHE A 22 9.144 12.474 1.854 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.978 10.950 4.271 1.00 0.00 H new ATOM 0 HZ PHE A 22 8.276 11.808 4.063 1.00 0.00 H new ATOM 329 N ILE A 23 5.915 13.325 -2.349 1.00 0.00 N ATOM 330 CA ILE A 23 6.893 14.191 -3.000 1.00 0.00 C ATOM 331 C ILE A 23 6.159 15.341 -3.669 1.00 0.00 C ATOM 332 O ILE A 23 6.673 16.436 -3.818 1.00 0.00 O ATOM 333 CB ILE A 23 7.768 13.438 -4.067 1.00 0.00 C ATOM 334 CG1 ILE A 23 8.406 12.161 -3.504 1.00 0.00 C ATOM 335 CG2 ILE A 23 8.871 14.341 -4.597 1.00 0.00 C ATOM 336 CD1 ILE A 23 7.514 10.939 -3.498 1.00 0.00 C ATOM 0 H ILE A 23 5.737 12.449 -2.839 1.00 0.00 H new ATOM 0 HA ILE A 23 7.575 14.552 -2.230 1.00 0.00 H new ATOM 0 HB ILE A 23 7.091 13.159 -4.875 1.00 0.00 H new ATOM 0 HG12 ILE A 23 9.300 11.935 -4.085 1.00 0.00 H new ATOM 0 HG13 ILE A 23 8.731 12.358 -2.482 1.00 0.00 H new ATOM 0 HG21 ILE A 23 9.463 13.798 -5.334 1.00 0.00 H new ATOM 0 HG22 ILE A 23 8.428 15.221 -5.064 1.00 0.00 H new ATOM 0 HG23 ILE A 23 9.513 14.652 -3.773 1.00 0.00 H new ATOM 0 HD11 ILE A 23 8.060 10.092 -3.081 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.631 11.136 -2.890 1.00 0.00 H new ATOM 0 HD13 ILE A 23 7.208 10.707 -4.518 1.00 0.00 H new ATOM 348 N GLU A 24 4.928 15.080 -4.000 1.00 0.00 N ATOM 349 CA GLU A 24 4.069 16.040 -4.645 1.00 0.00 C ATOM 350 C GLU A 24 3.752 17.170 -3.684 1.00 0.00 C ATOM 351 O GLU A 24 3.704 18.336 -4.060 1.00 0.00 O ATOM 352 CB GLU A 24 2.795 15.362 -5.057 1.00 0.00 C ATOM 353 CG GLU A 24 3.011 14.110 -5.843 1.00 0.00 C ATOM 354 CD GLU A 24 3.709 14.350 -7.158 1.00 0.00 C ATOM 355 OE1 GLU A 24 4.951 14.358 -7.210 1.00 0.00 O ATOM 356 OE2 GLU A 24 3.016 14.527 -8.180 1.00 0.00 O ATOM 0 H GLU A 24 4.482 14.179 -3.828 1.00 0.00 H new ATOM 0 HA GLU A 24 4.571 16.446 -5.523 1.00 0.00 H new ATOM 0 HB2 GLU A 24 2.214 15.126 -4.165 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.200 16.056 -5.651 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.600 13.412 -5.248 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.048 13.635 -6.031 1.00 0.00 H new ATOM 363 N CYS A 25 3.560 16.821 -2.445 1.00 0.00 N ATOM 364 CA CYS A 25 3.296 17.807 -1.420 1.00 0.00 C ATOM 365 C CYS A 25 4.606 18.518 -1.041 1.00 0.00 C ATOM 366 O CYS A 25 4.603 19.610 -0.490 1.00 0.00 O ATOM 367 CB CYS A 25 2.607 17.174 -0.205 1.00 0.00 C ATOM 368 SG CYS A 25 1.906 18.368 0.996 1.00 0.00 S ATOM 0 H CYS A 25 3.580 15.857 -2.112 1.00 0.00 H new ATOM 0 HA CYS A 25 2.605 18.554 -1.810 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.806 16.524 -0.558 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.327 16.541 0.313 1.00 0.00 H new ATOM 373 N LEU A 26 5.737 17.904 -1.388 1.00 0.00 N ATOM 374 CA LEU A 26 7.042 18.548 -1.203 1.00 0.00 C ATOM 375 C LEU A 26 7.288 19.566 -2.330 1.00 0.00 C ATOM 376 O LEU A 26 8.288 20.291 -2.333 1.00 0.00 O ATOM 377 CB LEU A 26 8.171 17.513 -1.154 1.00 0.00 C ATOM 378 CG LEU A 26 8.114 16.505 -0.004 1.00 0.00 C ATOM 379 CD1 LEU A 26 9.271 15.527 -0.090 1.00 0.00 C ATOM 380 CD2 LEU A 26 8.130 17.222 1.333 1.00 0.00 C ATOM 0 H LEU A 26 5.779 16.970 -1.795 1.00 0.00 H new ATOM 0 HA LEU A 26 7.034 19.072 -0.247 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.171 16.961 -2.094 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.121 18.045 -1.097 1.00 0.00 H new ATOM 0 HG LEU A 26 7.182 15.945 -0.088 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.211 14.819 0.737 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.221 14.986 -1.035 1.00 0.00 H new ATOM 0 HD13 LEU A 26 10.213 16.072 -0.034 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.089 16.490 2.139 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.045 17.807 1.421 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.267 17.885 1.401 1.00 0.00 H new ATOM 392 N LYS A 27 6.379 19.569 -3.292 1.00 0.00 N ATOM 393 CA LYS A 27 6.365 20.521 -4.386 1.00 0.00 C ATOM 394 C LYS A 27 5.285 21.565 -4.080 1.00 0.00 C ATOM 395 O LYS A 27 5.548 22.769 -4.042 1.00 0.00 O ATOM 396 CB LYS A 27 6.028 19.803 -5.708 1.00 0.00 C ATOM 397 CG LYS A 27 6.994 18.690 -6.091 1.00 0.00 C ATOM 398 CD LYS A 27 6.454 17.861 -7.253 1.00 0.00 C ATOM 399 CE LYS A 27 7.381 16.699 -7.593 1.00 0.00 C ATOM 400 NZ LYS A 27 6.771 15.764 -8.563 1.00 0.00 N ATOM 0 H LYS A 27 5.615 18.894 -3.333 1.00 0.00 H new ATOM 0 HA LYS A 27 7.342 20.993 -4.489 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.024 19.385 -5.633 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.007 20.540 -6.511 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.957 19.120 -6.365 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.167 18.044 -5.230 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.466 17.477 -6.998 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.332 18.498 -8.129 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.313 17.088 -8.003 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.634 16.159 -6.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.466 15.038 -8.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.942 15.308 -8.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.475 16.288 -9.411 1.00 0.00 H new ATOM 414 N GLY A 28 4.082 21.082 -3.837 1.00 0.00 N ATOM 415 CA GLY A 28 2.965 21.936 -3.509 1.00 0.00 C ATOM 416 C GLY A 28 1.883 21.828 -4.525 1.00 0.00 C ATOM 417 O GLY A 28 1.739 22.704 -5.388 1.00 0.00 O ATOM 0 H GLY A 28 3.855 20.088 -3.862 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.574 21.665 -2.528 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.303 22.970 -3.443 1.00 0.00 H new ATOM 421 N ILE A 29 1.115 20.774 -4.434 1.00 0.00 N ATOM 422 CA ILE A 29 0.053 20.525 -5.314 1.00 0.00 C ATOM 423 C ILE A 29 -1.162 20.061 -4.531 1.00 0.00 C ATOM 424 O ILE A 29 -1.125 19.139 -3.720 1.00 0.00 O ATOM 425 CB ILE A 29 0.413 19.550 -6.512 1.00 0.00 C ATOM 426 CG1 ILE A 29 0.967 18.177 -6.074 1.00 0.00 C ATOM 427 CG2 ILE A 29 1.366 20.204 -7.488 1.00 0.00 C ATOM 428 CD1 ILE A 29 -0.065 17.225 -5.517 1.00 0.00 C ATOM 0 H ILE A 29 1.232 20.057 -3.718 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.181 21.468 -5.807 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.539 19.353 -7.004 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.450 17.706 -6.930 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.738 18.336 -5.320 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.592 19.509 -8.297 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.906 21.102 -7.900 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.288 20.473 -6.972 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.417 16.289 -5.237 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.533 17.669 -4.638 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.825 17.029 -6.273 1.00 0.00 H new ATOM 440 N GLY A 30 -2.145 20.762 -4.671 1.00 0.00 N ATOM 441 CA GLY A 30 -3.405 20.389 -4.094 1.00 0.00 C ATOM 442 C GLY A 30 -4.383 19.907 -5.157 1.00 0.00 C ATOM 443 O GLY A 30 -4.313 20.341 -6.305 1.00 0.00 O ATOM 0 H GLY A 30 -2.156 21.640 -5.190 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.250 19.602 -3.356 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.831 21.242 -3.565 1.00 0.00 H new ATOM 447 N HIS A 31 -5.231 18.952 -4.783 1.00 0.00 N ATOM 448 CA HIS A 31 -6.334 18.433 -5.597 1.00 0.00 C ATOM 449 C HIS A 31 -5.907 17.649 -6.833 1.00 0.00 C ATOM 450 O HIS A 31 -6.736 17.342 -7.691 1.00 0.00 O ATOM 451 CB HIS A 31 -7.315 19.545 -5.936 1.00 0.00 C ATOM 452 CG HIS A 31 -8.145 20.007 -4.772 1.00 0.00 C ATOM 453 ND1 HIS A 31 -9.473 19.704 -4.620 1.00 0.00 N ATOM 454 CD2 HIS A 31 -7.812 20.770 -3.698 1.00 0.00 C ATOM 455 CE1 HIS A 31 -9.906 20.268 -3.496 1.00 0.00 C ATOM 456 NE2 HIS A 31 -8.933 20.928 -2.888 1.00 0.00 N ATOM 0 H HIS A 31 -5.169 18.500 -3.871 1.00 0.00 H new ATOM 0 HA HIS A 31 -6.837 17.692 -4.976 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -6.761 20.395 -6.333 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.980 19.200 -6.728 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -6.835 21.187 -3.504 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -10.919 20.197 -3.128 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -8.992 21.444 -2.010 1.00 0.00 H new ATOM 464 N LYS A 32 -4.647 17.280 -6.910 1.00 0.00 N ATOM 465 CA LYS A 32 -4.168 16.511 -8.056 1.00 0.00 C ATOM 466 C LYS A 32 -4.591 15.062 -7.958 1.00 0.00 C ATOM 467 O LYS A 32 -4.970 14.460 -8.940 1.00 0.00 O ATOM 468 CB LYS A 32 -2.658 16.618 -8.226 1.00 0.00 C ATOM 469 CG LYS A 32 -2.153 18.031 -8.490 1.00 0.00 C ATOM 470 CD LYS A 32 -2.708 18.607 -9.788 1.00 0.00 C ATOM 471 CE LYS A 32 -2.160 20.000 -10.045 1.00 0.00 C ATOM 472 NZ LYS A 32 -2.689 20.604 -11.292 1.00 0.00 N ATOM 0 H LYS A 32 -3.938 17.492 -6.208 1.00 0.00 H new ATOM 0 HA LYS A 32 -4.629 16.945 -8.943 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.175 16.235 -7.327 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.351 15.975 -9.051 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.434 18.677 -7.658 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.064 18.024 -8.534 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.450 17.952 -10.620 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.796 18.644 -9.737 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.407 20.644 -9.201 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.073 19.953 -10.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -2.282 21.553 -11.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -2.431 20.007 -12.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.725 20.677 -11.230 1.00 0.00 H new ATOM 486 N TYR A 33 -4.552 14.516 -6.771 1.00 0.00 N ATOM 487 CA TYR A 33 -4.944 13.138 -6.578 1.00 0.00 C ATOM 488 C TYR A 33 -6.167 13.138 -5.690 1.00 0.00 C ATOM 489 O TYR A 33 -6.338 14.076 -4.911 1.00 0.00 O ATOM 490 CB TYR A 33 -3.807 12.324 -5.911 1.00 0.00 C ATOM 491 CG TYR A 33 -2.483 12.354 -6.654 1.00 0.00 C ATOM 492 CD1 TYR A 33 -1.644 13.455 -6.565 1.00 0.00 C ATOM 493 CD2 TYR A 33 -2.076 11.288 -7.439 1.00 0.00 C ATOM 494 CE1 TYR A 33 -0.454 13.501 -7.226 1.00 0.00 C ATOM 495 CE2 TYR A 33 -0.871 11.326 -8.110 1.00 0.00 C ATOM 496 CZ TYR A 33 -0.065 12.438 -7.998 1.00 0.00 C ATOM 497 OH TYR A 33 1.131 12.484 -8.662 1.00 0.00 O ATOM 0 H TYR A 33 -4.254 14.999 -5.924 1.00 0.00 H new ATOM 0 HA TYR A 33 -5.157 12.673 -7.540 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.650 12.705 -4.902 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -4.130 11.287 -5.814 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.942 14.296 -5.957 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.709 10.417 -7.527 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.180 14.371 -7.142 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.562 10.490 -8.719 1.00 0.00 H new ATOM 0 HH TYR A 33 1.637 13.271 -8.371 1.00 0.00 H new ATOM 507 N PRO A 34 -7.023 12.096 -5.768 1.00 0.00 N ATOM 508 CA PRO A 34 -8.265 11.975 -4.946 1.00 0.00 C ATOM 509 C PRO A 34 -8.019 12.116 -3.428 1.00 0.00 C ATOM 510 O PRO A 34 -8.933 12.410 -2.644 1.00 0.00 O ATOM 511 CB PRO A 34 -8.750 10.541 -5.251 1.00 0.00 C ATOM 512 CG PRO A 34 -7.624 9.874 -5.976 1.00 0.00 C ATOM 513 CD PRO A 34 -6.901 10.957 -6.698 1.00 0.00 C ATOM 0 HA PRO A 34 -8.973 12.766 -5.192 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -8.994 10.007 -4.332 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -9.653 10.555 -5.861 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -6.962 9.360 -5.279 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -7.999 9.124 -6.672 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -5.860 10.695 -6.885 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -7.354 11.173 -7.666 1.00 0.00 H new ATOM 521 N PHE A 35 -6.804 11.885 -3.036 1.00 0.00 N ATOM 522 CA PHE A 35 -6.392 11.928 -1.653 1.00 0.00 C ATOM 523 C PHE A 35 -5.270 12.924 -1.454 1.00 0.00 C ATOM 524 O PHE A 35 -4.619 12.935 -0.416 1.00 0.00 O ATOM 525 CB PHE A 35 -5.914 10.539 -1.235 1.00 0.00 C ATOM 526 CG PHE A 35 -4.863 9.979 -2.146 1.00 0.00 C ATOM 527 CD1 PHE A 35 -3.525 10.210 -1.920 1.00 0.00 C ATOM 528 CD2 PHE A 35 -5.229 9.237 -3.241 1.00 0.00 C ATOM 529 CE1 PHE A 35 -2.579 9.712 -2.774 1.00 0.00 C ATOM 530 CE2 PHE A 35 -4.304 8.732 -4.096 1.00 0.00 C ATOM 531 CZ PHE A 35 -2.971 8.965 -3.873 1.00 0.00 C ATOM 0 H PHE A 35 -6.047 11.655 -3.680 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.240 12.238 -1.043 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -5.518 10.588 -0.221 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.766 9.860 -1.213 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -3.219 10.789 -1.061 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.277 9.051 -3.426 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -1.531 9.900 -2.592 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -4.617 8.148 -4.949 1.00 0.00 H new ATOM 0 HZ PHE A 35 -2.230 8.568 -4.551 1.00 0.00 H new ATOM 541 N CYS A 36 -5.022 13.741 -2.434 1.00 0.00 N ATOM 542 CA CYS A 36 -3.913 14.641 -2.328 1.00 0.00 C ATOM 543 C CYS A 36 -4.316 16.044 -2.476 1.00 0.00 C ATOM 544 O CYS A 36 -4.565 16.533 -3.583 1.00 0.00 O ATOM 545 CB CYS A 36 -2.819 14.345 -3.302 1.00 0.00 C ATOM 546 SG CYS A 36 -1.358 15.410 -3.092 1.00 0.00 S ATOM 0 H CYS A 36 -5.560 13.804 -3.299 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.527 14.483 -1.321 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.518 13.303 -3.194 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -3.203 14.463 -4.315 1.00 0.00 H new ATOM 551 N HIS A 37 -4.400 16.688 -1.383 1.00 0.00 N ATOM 552 CA HIS A 37 -4.674 18.074 -1.335 1.00 0.00 C ATOM 553 C HIS A 37 -3.600 18.651 -0.454 1.00 0.00 C ATOM 554 O HIS A 37 -3.819 18.803 0.744 1.00 0.00 O ATOM 555 CB HIS A 37 -6.077 18.336 -0.716 1.00 0.00 C ATOM 556 CG HIS A 37 -7.139 17.346 -1.140 1.00 0.00 C ATOM 557 ND1 HIS A 37 -7.613 16.342 -0.322 1.00 0.00 N ATOM 558 CD2 HIS A 37 -7.767 17.189 -2.317 1.00 0.00 C ATOM 559 CE1 HIS A 37 -8.486 15.617 -1.014 1.00 0.00 C ATOM 560 NE2 HIS A 37 -8.623 16.092 -2.241 1.00 0.00 N ATOM 0 H HIS A 37 -4.277 16.258 -0.466 1.00 0.00 H new ATOM 0 HA HIS A 37 -4.680 18.522 -2.329 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -5.991 18.316 0.370 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -6.401 19.339 -0.992 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -7.630 17.815 -3.186 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -9.012 14.757 -0.627 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -9.229 15.731 -2.978 1.00 0.00 H new ATOM 568 N CYS A 38 -2.355 18.780 -1.007 1.00 0.00 N ATOM 569 CA CYS A 38 -1.209 19.313 -0.229 1.00 0.00 C ATOM 570 C CYS A 38 -1.629 20.517 0.541 1.00 0.00 C ATOM 571 O CYS A 38 -2.254 21.440 -0.008 1.00 0.00 O ATOM 572 CB CYS A 38 0.022 19.594 -1.079 1.00 0.00 C ATOM 573 SG CYS A 38 1.500 20.041 -0.110 1.00 0.00 S ATOM 0 H CYS A 38 -2.130 18.526 -1.969 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.907 18.532 0.468 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.246 18.712 -1.680 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.204 20.404 -1.773 1.00 0.00 H new