USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 185 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 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot -46:sc= -2.73! USER MOD Single : A 9 GLN : amide:sc= -0.0442 K(o=-0.044,f=-1.5!) USER MOD Single : A 10 GLN : amide:sc= -0.0652 X(o=-0.065,f=0) USER MOD Single : A 11 HIS : no HD1:sc= -2.5 K(o=-2.5,f=-1.9) USER MOD Single : A 13 ASN : amide:sc= -0.303 K(o=-0.3,f=-1.5) USER MOD Single : A 15 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00971) USER MOD Single : A 22 LYS NZ :NH3+ -147:sc= -0.143 (180deg=-0.772) USER MOD Single : A 23 HIS : no HD1:sc= -4.16 K(o=-4.2,f=-5.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -6.779 -3.964 -5.878 1.00 1.00 N ATOM 2 CA ASP A 1 -6.064 -4.208 -4.598 1.00 1.00 C ATOM 3 C ASP A 1 -6.787 -3.539 -3.427 1.00 1.00 C ATOM 4 O ASP A 1 -6.716 -2.322 -3.262 1.00 1.00 O ATOM 5 CB ASP A 1 -4.641 -3.658 -4.726 1.00 1.00 C ATOM 6 CG ASP A 1 -3.612 -4.757 -4.895 1.00 1.00 C ATOM 7 OD1 ASP A 1 -3.524 -5.323 -6.006 1.00 1.00 O ATOM 8 OD2 ASP A 1 -2.892 -5.053 -3.919 1.00 1.00 O ATOM 0 H1 ASP A 1 -6.268 -4.429 -6.655 1.00 1.00 H new ATOM 0 H2 ASP A 1 -7.742 -4.351 -5.817 1.00 1.00 H new ATOM 0 H3 ASP A 1 -6.828 -2.941 -6.059 1.00 1.00 H new ATOM 0 HA ASP A 1 -6.037 -5.279 -4.398 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -4.591 -2.982 -5.580 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -4.400 -3.071 -3.840 1.00 1.00 H new ATOM 15 N PRO A 2 -7.495 -4.327 -2.596 1.00 1.00 N ATOM 16 CA PRO A 2 -8.227 -3.797 -1.443 1.00 1.00 C ATOM 17 C PRO A 2 -7.293 -3.244 -0.372 1.00 1.00 C ATOM 18 O PRO A 2 -7.619 -2.267 0.306 1.00 1.00 O ATOM 19 CB PRO A 2 -8.994 -5.012 -0.911 1.00 1.00 C ATOM 20 CG PRO A 2 -8.218 -6.190 -1.388 1.00 1.00 C ATOM 21 CD PRO A 2 -7.635 -5.791 -2.714 1.00 1.00 C ATOM 0 HA PRO A 2 -8.871 -2.962 -1.720 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -9.058 -4.994 0.177 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -10.016 -5.032 -1.290 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -7.433 -6.453 -0.679 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -8.860 -7.065 -1.491 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -6.674 -6.274 -2.893 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -8.289 -6.067 -3.541 1.00 1.00 H new ATOM 29 N CYS A 3 -6.128 -3.867 -0.227 1.00 1.00 N ATOM 30 CA CYS A 3 -5.147 -3.430 0.756 1.00 1.00 C ATOM 31 C CYS A 3 -4.780 -1.970 0.526 1.00 1.00 C ATOM 32 O CYS A 3 -4.958 -1.121 1.406 1.00 1.00 O ATOM 33 CB CYS A 3 -3.896 -4.303 0.676 1.00 1.00 C ATOM 34 SG CYS A 3 -2.803 -4.170 2.126 1.00 1.00 S ATOM 0 H CYS A 3 -5.842 -4.676 -0.778 1.00 1.00 H new ATOM 0 HA CYS A 3 -5.584 -3.528 1.750 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.199 -5.343 0.557 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -3.333 -4.031 -0.217 1.00 1.00 H new ATOM 39 N TYR A 4 -4.284 -1.675 -0.672 1.00 1.00 N ATOM 40 CA TYR A 4 -3.914 -0.311 -1.018 1.00 1.00 C ATOM 41 C TYR A 4 -5.045 0.632 -0.683 1.00 1.00 C ATOM 42 O TYR A 4 -4.865 1.580 0.066 1.00 1.00 O ATOM 43 CB TYR A 4 -3.595 -0.178 -2.495 1.00 1.00 C ATOM 44 CG TYR A 4 -2.998 1.169 -2.822 1.00 1.00 C ATOM 45 CD1 TYR A 4 -1.982 1.702 -2.037 1.00 1.00 C ATOM 46 CD2 TYR A 4 -3.466 1.921 -3.888 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.446 2.944 -2.309 1.00 1.00 C ATOM 48 CE2 TYR A 4 -2.939 3.168 -4.164 1.00 1.00 C ATOM 49 CZ TYR A 4 -1.929 3.673 -3.371 1.00 1.00 C ATOM 50 OH TYR A 4 -1.412 4.918 -3.647 1.00 1.00 O ATOM 0 H TYR A 4 -4.131 -2.359 -1.413 1.00 1.00 H new ATOM 0 HA TYR A 4 -3.024 -0.058 -0.441 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -2.900 -0.964 -2.789 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -4.505 -0.323 -3.078 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -1.605 1.134 -1.199 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -4.254 1.526 -4.512 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -0.653 3.341 -1.693 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -3.316 3.744 -4.996 1.00 1.00 H new ATOM 0 HH TYR A 4 -1.342 5.434 -2.817 1.00 1.00 H new ATOM 60 N GLU A 5 -6.211 0.347 -1.250 1.00 1.00 N ATOM 61 CA GLU A 5 -7.405 1.157 -1.021 1.00 1.00 C ATOM 62 C GLU A 5 -7.523 1.535 0.455 1.00 1.00 C ATOM 63 O GLU A 5 -7.626 2.714 0.801 1.00 1.00 O ATOM 64 CB GLU A 5 -8.648 0.391 -1.492 1.00 1.00 C ATOM 65 CG GLU A 5 -9.935 0.817 -0.810 1.00 1.00 C ATOM 66 CD GLU A 5 -11.138 0.740 -1.730 1.00 1.00 C ATOM 67 OE1 GLU A 5 -11.239 -0.243 -2.493 1.00 1.00 O ATOM 68 OE2 GLU A 5 -11.979 1.660 -1.685 1.00 1.00 O ATOM 0 H GLU A 5 -6.357 -0.445 -1.876 1.00 1.00 H new ATOM 0 HA GLU A 5 -7.325 2.080 -1.596 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -8.758 0.526 -2.568 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -8.493 -0.674 -1.318 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -10.107 0.184 0.060 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -9.827 1.838 -0.445 1.00 1.00 H new ATOM 75 N VAL A 6 -7.480 0.529 1.319 1.00 1.00 N ATOM 76 CA VAL A 6 -7.555 0.764 2.757 1.00 1.00 C ATOM 77 C VAL A 6 -6.477 1.758 3.167 1.00 1.00 C ATOM 78 O VAL A 6 -6.702 2.643 3.992 1.00 1.00 O ATOM 79 CB VAL A 6 -7.376 -0.541 3.559 1.00 1.00 C ATOM 80 CG1 VAL A 6 -7.570 -0.286 5.046 1.00 1.00 C ATOM 81 CG2 VAL A 6 -8.338 -1.611 3.064 1.00 1.00 C ATOM 0 H VAL A 6 -7.394 -0.452 1.053 1.00 1.00 H new ATOM 0 HA VAL A 6 -8.544 1.164 2.979 1.00 1.00 H new ATOM 0 HB VAL A 6 -6.359 -0.902 3.405 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -7.440 -1.219 5.595 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -6.836 0.443 5.389 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -8.574 0.101 5.221 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -8.196 -2.524 3.643 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -9.364 -1.262 3.183 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -8.145 -1.815 2.011 1.00 1.00 H new ATOM 91 N CYS A 7 -5.307 1.609 2.554 1.00 1.00 N ATOM 92 CA CYS A 7 -4.179 2.496 2.814 1.00 1.00 C ATOM 93 C CYS A 7 -4.439 3.874 2.215 1.00 1.00 C ATOM 94 O CYS A 7 -4.025 4.891 2.765 1.00 1.00 O ATOM 95 CB CYS A 7 -2.906 1.906 2.199 1.00 1.00 C ATOM 96 SG CYS A 7 -1.488 1.805 3.338 1.00 1.00 S ATOM 0 H CYS A 7 -5.115 0.877 1.870 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.054 2.595 3.892 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -3.128 0.906 1.827 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -2.621 2.510 1.338 1.00 1.00 H new ATOM 101 N LEU A 8 -5.125 3.890 1.079 1.00 1.00 N ATOM 102 CA LEU A 8 -5.446 5.126 0.381 1.00 1.00 C ATOM 103 C LEU A 8 -6.348 6.006 1.232 1.00 1.00 C ATOM 104 O LEU A 8 -6.214 7.230 1.236 1.00 1.00 O ATOM 105 CB LEU A 8 -6.125 4.814 -0.955 1.00 1.00 C ATOM 106 CG LEU A 8 -5.174 4.639 -2.140 1.00 1.00 C ATOM 107 CD1 LEU A 8 -5.913 4.063 -3.338 1.00 1.00 C ATOM 108 CD2 LEU A 8 -4.522 5.965 -2.500 1.00 1.00 C ATOM 0 H LEU A 8 -5.473 3.049 0.618 1.00 1.00 H new ATOM 0 HA LEU A 8 -4.518 5.665 0.192 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -6.712 3.903 -0.842 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -6.825 5.617 -1.186 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.391 3.938 -1.852 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.220 3.946 -4.171 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.332 3.092 -3.075 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -6.718 4.738 -3.628 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -3.849 5.822 -3.345 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -5.292 6.688 -2.768 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -3.957 6.337 -1.645 1.00 1.00 H new ATOM 120 N GLN A 9 -7.270 5.379 1.951 1.00 1.00 N ATOM 121 CA GLN A 9 -8.185 6.115 2.803 1.00 1.00 C ATOM 122 C GLN A 9 -7.548 6.411 4.158 1.00 1.00 C ATOM 123 O GLN A 9 -7.440 7.568 4.562 1.00 1.00 O ATOM 124 CB GLN A 9 -9.507 5.356 2.979 1.00 1.00 C ATOM 125 CG GLN A 9 -9.351 3.946 3.531 1.00 1.00 C ATOM 126 CD GLN A 9 -10.602 3.109 3.346 1.00 1.00 C ATOM 127 OE1 GLN A 9 -11.400 3.354 2.441 1.00 1.00 O ATOM 128 NE2 GLN A 9 -10.780 2.113 4.206 1.00 1.00 N ATOM 0 H GLN A 9 -7.401 4.367 1.959 1.00 1.00 H new ATOM 0 HA GLN A 9 -8.404 7.065 2.315 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -10.153 5.926 3.647 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -10.013 5.302 2.015 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -8.513 3.456 3.035 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.107 3.999 4.592 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -10.093 1.945 4.941 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -11.603 1.516 4.131 1.00 1.00 H new ATOM 137 N GLN A 10 -7.127 5.360 4.853 1.00 1.00 N ATOM 138 CA GLN A 10 -6.497 5.512 6.162 1.00 1.00 C ATOM 139 C GLN A 10 -5.093 6.097 6.068 1.00 1.00 C ATOM 140 O GLN A 10 -4.445 6.343 7.085 1.00 1.00 O ATOM 141 CB GLN A 10 -6.462 4.173 6.902 1.00 1.00 C ATOM 142 CG GLN A 10 -7.835 3.548 7.095 1.00 1.00 C ATOM 143 CD GLN A 10 -7.867 2.559 8.244 1.00 1.00 C ATOM 144 OE1 GLN A 10 -8.545 2.777 9.247 1.00 1.00 O ATOM 145 NE2 GLN A 10 -7.131 1.463 8.101 1.00 1.00 N ATOM 0 H GLN A 10 -7.210 4.395 4.534 1.00 1.00 H new ATOM 0 HA GLN A 10 -7.106 6.219 6.725 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -5.830 3.478 6.349 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -5.998 4.318 7.877 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -8.567 4.335 7.277 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -8.133 3.042 6.176 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -6.584 1.323 7.252 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -7.113 0.761 8.841 1.00 1.00 H new ATOM 154 N HIS A 11 -4.630 6.298 4.852 1.00 1.00 N ATOM 155 CA HIS A 11 -3.300 6.828 4.616 1.00 1.00 C ATOM 156 C HIS A 11 -3.148 7.317 3.175 1.00 1.00 C ATOM 157 O HIS A 11 -4.126 7.416 2.437 1.00 1.00 O ATOM 158 CB HIS A 11 -2.274 5.734 4.888 1.00 1.00 C ATOM 159 CG HIS A 11 -1.937 5.564 6.334 1.00 1.00 C ATOM 160 ND1 HIS A 11 -1.093 6.411 7.022 1.00 1.00 N ATOM 161 CD2 HIS A 11 -2.337 4.630 7.227 1.00 1.00 C ATOM 162 CE1 HIS A 11 -0.988 6.004 8.274 1.00 1.00 C ATOM 163 NE2 HIS A 11 -1.735 4.926 8.425 1.00 1.00 N ATOM 0 H HIS A 11 -5.160 6.101 4.003 1.00 1.00 H new ATOM 0 HA HIS A 11 -3.140 7.675 5.283 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -2.654 4.789 4.500 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -1.361 5.961 4.337 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -3.006 3.804 7.034 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -0.393 6.473 9.043 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -1.847 4.399 9.291 1.00 1.00 H new ATOM 172 N GLY A 12 -1.909 7.592 2.778 1.00 1.00 N ATOM 173 CA GLY A 12 -1.638 8.033 1.425 1.00 1.00 C ATOM 174 C GLY A 12 -0.624 7.132 0.745 1.00 1.00 C ATOM 175 O GLY A 12 -0.789 5.912 0.726 1.00 1.00 O ATOM 0 H GLY A 12 -1.085 7.516 3.374 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -2.564 8.041 0.850 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -1.265 9.057 1.442 1.00 1.00 H new ATOM 179 N ASN A 13 0.434 7.724 0.208 1.00 1.00 N ATOM 180 CA ASN A 13 1.486 6.952 -0.449 1.00 1.00 C ATOM 181 C ASN A 13 0.945 6.104 -1.589 1.00 1.00 C ATOM 182 O ASN A 13 -0.250 6.115 -1.881 1.00 1.00 O ATOM 183 CB ASN A 13 2.160 6.032 0.561 1.00 1.00 C ATOM 184 CG ASN A 13 3.135 6.767 1.461 1.00 1.00 C ATOM 185 OD1 ASN A 13 3.377 7.962 1.289 1.00 1.00 O ATOM 186 ND2 ASN A 13 3.703 6.055 2.428 1.00 1.00 N ATOM 0 H ASN A 13 0.589 8.732 0.213 1.00 1.00 H new ATOM 0 HA ASN A 13 2.200 7.666 -0.858 1.00 1.00 H new ATOM 0 HB2 ASN A 13 1.398 5.551 1.174 1.00 1.00 H new ATOM 0 HB3 ASN A 13 2.688 5.240 0.030 1.00 1.00 H new ATOM 0 HD21 ASN A 13 4.368 6.496 3.063 1.00 1.00 H new ATOM 0 HD22 ASN A 13 3.474 5.067 2.535 1.00 1.00 H new ATOM 193 N VAL A 14 1.848 5.351 -2.213 1.00 1.00 N ATOM 194 CA VAL A 14 1.501 4.466 -3.308 1.00 1.00 C ATOM 195 C VAL A 14 2.300 3.173 -3.218 1.00 1.00 C ATOM 196 O VAL A 14 1.788 2.153 -2.758 1.00 1.00 O ATOM 197 CB VAL A 14 1.739 5.134 -4.671 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.378 4.191 -5.810 1.00 1.00 C ATOM 199 CG2 VAL A 14 0.951 6.433 -4.775 1.00 1.00 C ATOM 0 H VAL A 14 2.838 5.341 -1.970 1.00 1.00 H new ATOM 0 HA VAL A 14 0.438 4.239 -3.224 1.00 1.00 H new ATOM 0 HB VAL A 14 2.800 5.369 -4.753 1.00 1.00 H new ATOM 0 HG11 VAL A 14 1.555 4.688 -6.764 1.00 1.00 H new ATOM 0 HG12 VAL A 14 1.993 3.294 -5.748 1.00 1.00 H new ATOM 0 HG13 VAL A 14 0.326 3.915 -5.735 1.00 1.00 H new ATOM 0 HG21 VAL A 14 1.132 6.892 -5.747 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.113 6.223 -4.666 1.00 1.00 H new ATOM 0 HG23 VAL A 14 1.269 7.116 -3.987 1.00 1.00 H new ATOM 209 N LYS A 15 3.554 3.223 -3.639 1.00 1.00 N ATOM 210 CA LYS A 15 4.418 2.056 -3.582 1.00 1.00 C ATOM 211 C LYS A 15 4.768 1.726 -2.137 1.00 1.00 C ATOM 212 O LYS A 15 4.972 0.565 -1.783 1.00 1.00 O ATOM 213 CB LYS A 15 5.695 2.293 -4.393 1.00 1.00 C ATOM 214 CG LYS A 15 5.437 2.600 -5.859 1.00 1.00 C ATOM 215 CD LYS A 15 5.460 4.095 -6.129 1.00 1.00 C ATOM 216 CE LYS A 15 5.780 4.394 -7.585 1.00 1.00 C ATOM 217 NZ LYS A 15 7.232 4.235 -7.879 1.00 1.00 N ATOM 0 H LYS A 15 3.995 4.058 -4.023 1.00 1.00 H new ATOM 0 HA LYS A 15 3.883 1.211 -4.015 1.00 1.00 H new ATOM 0 HB2 LYS A 15 6.249 3.120 -3.949 1.00 1.00 H new ATOM 0 HB3 LYS A 15 6.330 1.410 -4.322 1.00 1.00 H new ATOM 0 HG2 LYS A 15 6.191 2.107 -6.473 1.00 1.00 H new ATOM 0 HG3 LYS A 15 4.470 2.191 -6.152 1.00 1.00 H new ATOM 0 HD2 LYS A 15 4.493 4.527 -5.872 1.00 1.00 H new ATOM 0 HD3 LYS A 15 6.202 4.570 -5.487 1.00 1.00 H new ATOM 0 HE2 LYS A 15 5.204 3.728 -8.227 1.00 1.00 H new ATOM 0 HE3 LYS A 15 5.471 5.412 -7.823 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 7.419 4.513 -8.863 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 7.784 4.839 -7.238 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 7.507 3.242 -7.741 1.00 1.00 H new ATOM 231 N GLU A 16 4.828 2.760 -1.303 1.00 1.00 N ATOM 232 CA GLU A 16 5.145 2.591 0.109 1.00 1.00 C ATOM 233 C GLU A 16 3.996 1.902 0.841 1.00 1.00 C ATOM 234 O GLU A 16 4.194 0.881 1.502 1.00 1.00 O ATOM 235 CB GLU A 16 5.440 3.945 0.756 1.00 1.00 C ATOM 236 CG GLU A 16 6.920 4.284 0.807 1.00 1.00 C ATOM 237 CD GLU A 16 7.253 5.280 1.902 1.00 1.00 C ATOM 238 OE1 GLU A 16 6.898 6.468 1.753 1.00 1.00 O ATOM 239 OE2 GLU A 16 7.869 4.870 2.909 1.00 1.00 O ATOM 0 H GLU A 16 4.660 3.726 -1.583 1.00 1.00 H new ATOM 0 HA GLU A 16 6.033 1.963 0.185 1.00 1.00 H new ATOM 0 HB2 GLU A 16 4.916 4.725 0.203 1.00 1.00 H new ATOM 0 HB3 GLU A 16 5.040 3.949 1.770 1.00 1.00 H new ATOM 0 HG2 GLU A 16 7.493 3.370 0.965 1.00 1.00 H new ATOM 0 HG3 GLU A 16 7.229 4.691 -0.156 1.00 1.00 H new ATOM 246 N CYS A 17 2.797 2.463 0.719 1.00 1.00 N ATOM 247 CA CYS A 17 1.626 1.900 1.367 1.00 1.00 C ATOM 248 C CYS A 17 1.296 0.531 0.777 1.00 1.00 C ATOM 249 O CYS A 17 0.926 -0.392 1.505 1.00 1.00 O ATOM 250 CB CYS A 17 0.438 2.850 1.213 1.00 1.00 C ATOM 251 SG CYS A 17 -0.315 3.371 2.792 1.00 1.00 S ATOM 0 H CYS A 17 2.615 3.307 0.176 1.00 1.00 H new ATOM 0 HA CYS A 17 1.838 1.772 2.428 1.00 1.00 H new ATOM 0 HB2 CYS A 17 0.765 3.737 0.669 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.324 2.365 0.603 1.00 1.00 H new ATOM 256 N GLU A 18 1.442 0.400 -0.539 1.00 1.00 N ATOM 257 CA GLU A 18 1.169 -0.860 -1.209 1.00 1.00 C ATOM 258 C GLU A 18 2.121 -1.942 -0.718 1.00 1.00 C ATOM 259 O GLU A 18 1.696 -2.972 -0.196 1.00 1.00 O ATOM 260 CB GLU A 18 1.316 -0.688 -2.718 1.00 1.00 C ATOM 261 CG GLU A 18 0.054 -0.197 -3.402 1.00 1.00 C ATOM 262 CD GLU A 18 -0.211 -0.905 -4.716 1.00 1.00 C ATOM 263 OE1 GLU A 18 -0.446 -2.132 -4.693 1.00 1.00 O ATOM 264 OE2 GLU A 18 -0.185 -0.233 -5.768 1.00 1.00 O ATOM 0 H GLU A 18 1.747 1.151 -1.158 1.00 1.00 H new ATOM 0 HA GLU A 18 0.148 -1.162 -0.978 1.00 1.00 H new ATOM 0 HB2 GLU A 18 2.124 0.016 -2.917 1.00 1.00 H new ATOM 0 HB3 GLU A 18 1.609 -1.642 -3.157 1.00 1.00 H new ATOM 0 HG2 GLU A 18 -0.796 -0.345 -2.736 1.00 1.00 H new ATOM 0 HG3 GLU A 18 0.136 0.875 -3.581 1.00 1.00 H new ATOM 271 N GLU A 19 3.415 -1.694 -0.888 1.00 1.00 N ATOM 272 CA GLU A 19 4.438 -2.641 -0.460 1.00 1.00 C ATOM 273 C GLU A 19 4.368 -2.878 1.045 1.00 1.00 C ATOM 274 O GLU A 19 4.728 -3.949 1.532 1.00 1.00 O ATOM 275 CB GLU A 19 5.829 -2.130 -0.844 1.00 1.00 C ATOM 276 CG GLU A 19 6.146 -2.279 -2.323 1.00 1.00 C ATOM 277 CD GLU A 19 7.521 -2.869 -2.569 1.00 1.00 C ATOM 278 OE1 GLU A 19 8.521 -2.215 -2.204 1.00 1.00 O ATOM 279 OE2 GLU A 19 7.597 -3.984 -3.126 1.00 1.00 O ATOM 0 H GLU A 19 3.780 -0.845 -1.319 1.00 1.00 H new ATOM 0 HA GLU A 19 4.253 -3.588 -0.966 1.00 1.00 H new ATOM 0 HB2 GLU A 19 5.909 -1.079 -0.568 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.578 -2.670 -0.264 1.00 1.00 H new ATOM 0 HG2 GLU A 19 5.393 -2.915 -2.790 1.00 1.00 H new ATOM 0 HG3 GLU A 19 6.082 -1.303 -2.804 1.00 1.00 H new ATOM 286 N ALA A 20 3.900 -1.872 1.779 1.00 1.00 N ATOM 287 CA ALA A 20 3.782 -1.976 3.229 1.00 1.00 C ATOM 288 C ALA A 20 2.634 -2.892 3.633 1.00 1.00 C ATOM 289 O ALA A 20 2.472 -3.206 4.811 1.00 1.00 O ATOM 290 CB ALA A 20 3.607 -0.597 3.848 1.00 1.00 C ATOM 0 H ALA A 20 3.597 -0.977 1.394 1.00 1.00 H new ATOM 0 HA ALA A 20 4.705 -2.417 3.606 1.00 1.00 H new ATOM 0 HB1 ALA A 20 3.520 -0.692 4.930 1.00 1.00 H new ATOM 0 HB2 ALA A 20 4.471 0.023 3.606 1.00 1.00 H new ATOM 0 HB3 ALA A 20 2.704 -0.132 3.451 1.00 1.00 H new ATOM 296 N CYS A 21 1.845 -3.334 2.659 1.00 1.00 N ATOM 297 CA CYS A 21 0.728 -4.227 2.937 1.00 1.00 C ATOM 298 C CYS A 21 1.194 -5.389 3.806 1.00 1.00 C ATOM 299 O CYS A 21 0.539 -5.758 4.781 1.00 1.00 O ATOM 300 CB CYS A 21 0.129 -4.755 1.633 1.00 1.00 C ATOM 301 SG CYS A 21 -1.444 -5.650 1.845 1.00 1.00 S ATOM 0 H CYS A 21 1.958 -3.089 1.675 1.00 1.00 H new ATOM 0 HA CYS A 21 -0.040 -3.668 3.471 1.00 1.00 H new ATOM 0 HB2 CYS A 21 -0.031 -3.918 0.954 1.00 1.00 H new ATOM 0 HB3 CYS A 21 0.851 -5.419 1.157 1.00 1.00 H new ATOM 306 N LYS A 22 2.335 -5.957 3.436 1.00 1.00 N ATOM 307 CA LYS A 22 2.914 -7.067 4.153 1.00 1.00 C ATOM 308 C LYS A 22 4.306 -6.717 4.673 1.00 1.00 C ATOM 309 O LYS A 22 5.190 -7.573 4.702 1.00 1.00 O ATOM 310 CB LYS A 22 2.994 -8.268 3.221 1.00 1.00 C ATOM 311 CG LYS A 22 1.723 -9.096 3.188 1.00 1.00 C ATOM 312 CD LYS A 22 2.022 -10.588 3.186 1.00 1.00 C ATOM 313 CE LYS A 22 1.461 -11.270 1.947 1.00 1.00 C ATOM 314 NZ LYS A 22 0.006 -11.004 1.777 1.00 1.00 N ATOM 0 H LYS A 22 2.879 -5.655 2.628 1.00 1.00 H new ATOM 0 HA LYS A 22 2.285 -7.301 5.012 1.00 1.00 H new ATOM 0 HB2 LYS A 22 3.218 -7.921 2.212 1.00 1.00 H new ATOM 0 HB3 LYS A 22 3.824 -8.903 3.531 1.00 1.00 H new ATOM 0 HG2 LYS A 22 1.106 -8.850 4.052 1.00 1.00 H new ATOM 0 HG3 LYS A 22 1.145 -8.840 2.300 1.00 1.00 H new ATOM 0 HD2 LYS A 22 3.100 -10.744 3.231 1.00 1.00 H new ATOM 0 HD3 LYS A 22 1.596 -11.046 4.079 1.00 1.00 H new ATOM 0 HE2 LYS A 22 1.999 -10.921 1.066 1.00 1.00 H new ATOM 0 HE3 LYS A 22 1.628 -12.345 2.017 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 -0.450 -11.832 1.344 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 -0.424 -10.819 2.706 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 -0.126 -10.175 1.163 1.00 1.00 H new ATOM 328 N HIS A 23 4.495 -5.450 5.075 1.00 1.00 N ATOM 329 CA HIS A 23 5.771 -4.955 5.594 1.00 1.00 C ATOM 330 C HIS A 23 6.778 -6.078 5.850 1.00 1.00 C ATOM 331 O HIS A 23 6.851 -6.620 6.953 1.00 1.00 O ATOM 332 CB HIS A 23 5.541 -4.170 6.886 1.00 1.00 C ATOM 333 CG HIS A 23 4.142 -3.664 7.076 1.00 1.00 C ATOM 334 ND1 HIS A 23 3.061 -4.495 7.283 1.00 1.00 N ATOM 335 CD2 HIS A 23 3.656 -2.402 7.102 1.00 1.00 C ATOM 336 CE1 HIS A 23 1.969 -3.765 7.429 1.00 1.00 C ATOM 337 NE2 HIS A 23 2.303 -2.491 7.323 1.00 1.00 N ATOM 0 H HIS A 23 3.762 -4.741 5.047 1.00 1.00 H new ATOM 0 HA HIS A 23 6.195 -4.305 4.829 1.00 1.00 H new ATOM 0 HB2 HIS A 23 5.800 -4.807 7.732 1.00 1.00 H new ATOM 0 HB3 HIS A 23 6.225 -3.321 6.905 1.00 1.00 H new ATOM 0 HD2 HIS A 23 4.226 -1.493 6.973 1.00 1.00 H new ATOM 0 HE1 HIS A 23 0.973 -4.145 7.605 1.00 1.00 H new ATOM 0 HE2 HIS A 23 1.661 -1.702 7.394 1.00 1.00 H new ATOM 346 N PRO A 24 7.572 -6.440 4.826 1.00 1.00 N ATOM 347 CA PRO A 24 8.578 -7.497 4.940 1.00 1.00 C ATOM 348 C PRO A 24 9.743 -7.086 5.829 1.00 1.00 C ATOM 349 O PRO A 24 10.748 -6.557 5.358 1.00 1.00 O ATOM 350 CB PRO A 24 9.059 -7.713 3.499 1.00 1.00 C ATOM 351 CG PRO A 24 8.098 -6.964 2.635 1.00 1.00 C ATOM 352 CD PRO A 24 7.556 -5.853 3.485 1.00 1.00 C ATOM 0 HA PRO A 24 8.165 -8.396 5.397 1.00 1.00 H new ATOM 0 HB2 PRO A 24 10.076 -7.343 3.366 1.00 1.00 H new ATOM 0 HB3 PRO A 24 9.070 -8.773 3.245 1.00 1.00 H new ATOM 0 HG2 PRO A 24 8.596 -6.570 1.749 1.00 1.00 H new ATOM 0 HG3 PRO A 24 7.296 -7.616 2.287 1.00 1.00 H new ATOM 0 HD2 PRO A 24 8.176 -4.958 3.427 1.00 1.00 H new ATOM 0 HD3 PRO A 24 6.550 -5.564 3.181 1.00 1.00 H new ATOM 360 N VAL A 25 9.590 -7.334 7.119 1.00 1.00 N ATOM 361 CA VAL A 25 10.615 -6.997 8.100 1.00 1.00 C ATOM 362 C VAL A 25 11.990 -7.493 7.662 1.00 1.00 C ATOM 363 O VAL A 25 12.123 -8.598 7.136 1.00 1.00 O ATOM 364 CB VAL A 25 10.285 -7.590 9.483 1.00 1.00 C ATOM 365 CG1 VAL A 25 11.254 -7.069 10.534 1.00 1.00 C ATOM 366 CG2 VAL A 25 8.849 -7.275 9.869 1.00 1.00 C ATOM 0 H VAL A 25 8.759 -7.771 7.517 1.00 1.00 H new ATOM 0 HA VAL A 25 10.634 -5.910 8.172 1.00 1.00 H new ATOM 0 HB VAL A 25 10.394 -8.673 9.429 1.00 1.00 H new ATOM 0 HG11 VAL A 25 11.005 -7.499 11.504 1.00 1.00 H new ATOM 0 HG12 VAL A 25 12.271 -7.351 10.263 1.00 1.00 H new ATOM 0 HG13 VAL A 25 11.181 -5.983 10.589 1.00 1.00 H new ATOM 0 HG21 VAL A 25 8.634 -7.702 10.849 1.00 1.00 H new ATOM 0 HG22 VAL A 25 8.711 -6.194 9.905 1.00 1.00 H new ATOM 0 HG23 VAL A 25 8.171 -7.703 9.130 1.00 1.00 H new ATOM 376 N GLU A 26 13.011 -6.665 7.883 1.00 1.00 N ATOM 377 CA GLU A 26 14.383 -7.009 7.514 1.00 1.00 C ATOM 378 C GLU A 26 14.448 -7.622 6.117 1.00 1.00 C ATOM 379 O GLU A 26 13.657 -7.198 5.249 1.00 1.00 O ATOM 380 CB GLU A 26 14.984 -7.974 8.542 1.00 1.00 C ATOM 381 CG GLU A 26 14.274 -9.314 8.611 1.00 1.00 C ATOM 382 CD GLU A 26 15.020 -10.328 9.455 1.00 1.00 C ATOM 383 OE1 GLU A 26 15.818 -9.907 10.320 1.00 1.00 O ATOM 384 OE2 GLU A 26 14.808 -11.541 9.252 1.00 1.00 O ATOM 385 OXT GLU A 26 15.290 -8.520 5.902 1.00 1.00 O ATOM 0 H GLU A 26 12.912 -5.748 8.318 1.00 1.00 H new ATOM 0 HA GLU A 26 14.966 -6.088 7.504 1.00 1.00 H new ATOM 0 HB2 GLU A 26 16.033 -8.141 8.300 1.00 1.00 H new ATOM 0 HB3 GLU A 26 14.955 -7.506 9.526 1.00 1.00 H new ATOM 0 HG2 GLU A 26 13.275 -9.170 9.022 1.00 1.00 H new ATOM 0 HG3 GLU A 26 14.150 -9.708 7.602 1.00 1.00 H new TER 392 GLU A 26